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 3ck9_1_A DATA FIRST_RESID 37 DATA SEQUENCE QTGGSFDQQG VFVKGYAMLG VTGQXXXXXX XDLDGQDEGE SGFYRTTFNC DATA SEQUENCE NELPTDECLW AWQKNQDIPQ LTSISWSPSS QRTEWVYVRL GYDITQYNFF DATA SEQUENCE LDQTEGMTDA ETLRQRAEIR FLRALHYWYF LDLFGKAPFK EHFSNDLPVE DATA SEQUENCE KKGTELYTYI QNELNEIEAD MYEPRQAPFG RADKAANWLL RARLYLNAGV DATA SEQUENCE YTGQTDYAKA EEYASKVIGS AYKLCTNYSE LFMADNDENE NAMQEIILPI DATA SEQUENCE RQDGVKTRNY GGSTYLVCGT RVAGMPRMGT TNGWSCIFAR AAMVQKFFSN DATA SEQUENCE LEDVPMLPAD VEIPTKGLDT DEQIDAFDAE HGIRTEDMIK AAGDDRALLY DATA SEQUENCE SGVGGGRRKI QTDAISGFTD GLSIVKWQNY RSDGKPVSHA TYPDTDIPLF DATA SEQUENCE RLAEAYLTRA EAIFRQGGDA TGDINELRKR ANCTRKVQTV TEQELIDEWA DATA SEQUENCE REFYLEGRRR SDLVRFGMFT TNKYLWDWKG GAMNGTSVAS YYNKYPIPVS DATA SEQUENCE DINNNRNMSQ NEGYK 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 37 Q HA 0.000 nan 4.340 nan 0.000 0.214 37 Q C 0.000 176.179 176.000 0.298 0.000 1.003 37 Q CA 0.000 55.898 55.803 0.159 0.000 1.022 37 Q CB 0.000 28.815 28.738 0.129 0.000 1.108 38 T N -1.870 112.809 114.554 0.208 0.000 2.858 38 T HA 0.904 5.244 4.350 -0.017 0.000 0.285 38 T C 0.816 175.570 174.700 0.090 0.000 1.052 38 T CA 0.288 62.475 62.100 0.145 0.000 1.009 38 T CB 1.922 70.811 68.868 0.037 0.000 1.241 38 T HN 0.958 nan 8.240 nan 0.000 0.542 39 G N 0.842 109.646 108.800 0.006 0.000 2.596 39 G HA2 -0.214 3.736 3.960 -0.017 0.000 0.304 39 G HA3 -0.214 3.736 3.960 -0.017 0.000 0.304 39 G C 1.206 176.154 174.900 0.080 0.000 1.189 39 G CA 0.662 45.771 45.100 0.014 0.000 0.986 39 G HN 1.838 nan 8.290 nan 0.000 0.548 40 G N -0.541 108.292 108.800 0.055 0.000 2.509 40 G HA2 0.172 4.121 3.960 -0.017 0.000 0.218 40 G HA3 0.172 4.121 3.960 -0.017 0.000 0.218 40 G C 1.806 176.748 174.900 0.070 0.000 1.124 40 G CA 1.992 47.124 45.100 0.053 0.000 0.776 40 G HN 1.169 nan 8.290 nan 0.000 0.547 41 S N -0.424 115.333 115.700 0.096 0.000 2.548 41 S HA 0.221 4.681 4.470 -0.017 0.000 0.215 41 S C 0.286 174.978 174.600 0.153 0.000 0.976 41 S CA -0.752 57.508 58.200 0.099 0.000 0.908 41 S CB 0.050 63.305 63.200 0.092 0.000 0.781 41 S HN 0.302 nan 8.310 nan 0.000 0.519 42 F N 4.095 124.055 119.950 0.016 0.000 2.494 42 F HA 0.254 4.771 4.527 -0.017 0.000 0.369 42 F C 0.114 175.926 175.800 0.020 0.000 1.098 42 F CA -1.603 56.410 58.000 0.020 0.000 1.154 42 F CB 0.210 39.176 39.000 -0.057 0.000 1.103 42 F HN -0.102 nan 8.300 nan 0.000 0.549 43 D N 5.728 125.889 120.400 -0.399 0.000 2.522 43 D HA 0.047 4.677 4.640 -0.017 0.000 0.218 43 D C 1.193 177.111 176.300 -0.636 0.000 1.149 43 D CA 0.161 53.946 54.000 -0.358 0.000 0.981 43 D CB 0.435 41.141 40.800 -0.157 0.000 1.041 43 D HN 0.821 nan 8.370 nan 0.000 0.518 44 Q N 1.863 121.190 119.800 -0.788 0.000 2.029 44 Q HA -0.351 3.979 4.340 -0.017 0.000 0.209 44 Q C 1.528 177.519 176.000 -0.015 0.000 0.999 44 Q CA 1.937 57.394 55.803 -0.576 0.000 0.857 44 Q CB 0.104 28.733 28.738 -0.181 0.000 0.926 44 Q HN 0.465 nan 8.270 nan 0.000 0.415 45 Q N -0.350 119.455 119.800 0.009 0.000 2.077 45 Q HA -0.145 4.185 4.340 -0.017 0.000 0.206 45 Q C 1.844 177.939 176.000 0.157 0.000 0.989 45 Q CA 2.348 58.226 55.803 0.126 0.000 0.853 45 Q CB -1.017 27.756 28.738 0.058 0.000 0.907 45 Q HN 0.510 nan 8.270 nan 0.000 0.418 46 G N -0.550 108.274 108.800 0.039 0.000 2.421 46 G HA2 -0.209 3.741 3.960 -0.017 0.000 0.216 46 G HA3 -0.209 3.741 3.960 -0.017 0.000 0.216 46 G C 1.458 176.394 174.900 0.060 0.000 1.171 46 G CA 1.086 46.204 45.100 0.031 0.000 0.775 46 G HN 0.321 nan 8.290 nan 0.000 0.543 47 V N 0.431 120.386 119.914 0.068 0.000 2.515 47 V HA -0.093 4.017 4.120 -0.017 0.000 0.250 47 V C 2.301 178.513 176.094 0.196 0.000 1.058 47 V CA 1.599 64.005 62.300 0.176 0.000 1.064 47 V CB -0.588 31.427 31.823 0.320 0.000 0.675 47 V HN 0.381 nan 8.190 nan 0.000 0.461 48 F N 1.046 121.049 119.950 0.087 0.000 2.102 48 F HA -0.175 4.342 4.527 -0.017 0.000 0.298 48 F C 2.183 177.968 175.800 -0.024 0.000 1.105 48 F CA 1.874 59.775 58.000 -0.165 0.000 1.239 48 F CB -0.435 38.547 39.000 -0.029 0.000 0.991 48 F HN -0.006 nan 8.300 nan 0.000 0.474 49 V N 1.025 120.907 119.914 -0.053 0.000 2.427 49 V HA -0.288 3.821 4.120 -0.017 0.000 0.248 49 V C 2.497 178.539 176.094 -0.087 0.000 1.051 49 V CA 2.158 64.392 62.300 -0.110 0.000 1.048 49 V CB -0.878 30.950 31.823 0.008 0.000 0.666 49 V HN 0.364 nan 8.190 nan 0.000 0.456 50 K N 0.580 120.948 120.400 -0.054 0.000 2.209 50 K HA -0.126 4.184 4.320 -0.017 0.000 0.204 50 K C 2.129 178.673 176.600 -0.093 0.000 1.048 50 K CA 1.401 57.658 56.287 -0.050 0.000 0.940 50 K CB -0.477 32.009 32.500 -0.023 0.000 0.729 50 K HN 0.484 nan 8.250 nan 0.000 0.451 51 G N 0.324 109.038 108.800 -0.143 0.000 2.446 51 G HA2 -0.272 3.677 3.960 -0.017 0.000 0.217 51 G HA3 -0.272 3.677 3.960 -0.017 0.000 0.217 51 G C 1.143 175.960 174.900 -0.138 0.000 1.168 51 G CA 0.922 45.948 45.100 -0.124 0.000 0.771 51 G HN 0.334 nan 8.290 nan 0.000 0.551 52 Y N 1.105 121.266 120.300 -0.232 0.000 2.314 52 Y HA 0.166 4.706 4.550 -0.017 0.000 0.293 52 Y C 3.078 178.898 175.900 -0.133 0.000 1.129 52 Y CA 0.670 58.652 58.100 -0.198 0.000 1.201 52 Y CB -0.172 38.118 38.460 -0.284 0.000 0.999 52 Y HN 0.267 nan 8.280 nan 0.000 0.541 53 A N -0.176 122.659 122.820 0.026 0.000 1.972 53 A HA -0.207 4.103 4.320 -0.017 0.000 0.219 53 A C 2.155 179.736 177.584 -0.004 0.000 1.169 53 A CA 1.525 53.562 52.037 0.001 0.000 0.635 53 A CB -0.764 18.225 19.000 -0.019 0.000 0.810 53 A HN 0.458 nan 8.150 nan 0.000 0.446 54 M N -0.486 119.094 119.600 -0.034 0.000 2.346 54 M HA -0.103 4.367 4.480 -0.017 0.000 0.263 54 M C 1.745 178.046 176.300 0.001 0.000 1.064 54 M CA 0.996 56.282 55.300 -0.025 0.000 1.083 54 M CB -0.470 32.062 32.600 -0.113 0.000 1.399 54 M HN 0.395 nan 8.290 nan 0.000 0.435 55 L N -1.135 120.065 121.223 -0.038 0.000 2.109 55 L HA -0.067 4.263 4.340 -0.017 0.000 0.207 55 L C 2.144 179.147 176.870 0.221 0.000 1.086 55 L CA 1.156 55.984 54.840 -0.020 0.000 0.760 55 L CB -0.579 41.462 42.059 -0.029 0.000 0.910 55 L HN 0.401 nan 8.230 nan 0.000 0.437 56 G N -0.949 107.917 108.800 0.111 0.000 3.274 56 G HA2 0.354 4.304 3.960 -0.017 0.000 0.250 56 G HA3 0.354 4.304 3.960 -0.017 0.000 0.250 56 G C -0.072 174.848 174.900 0.033 0.000 1.024 56 G CA 0.423 45.570 45.100 0.080 0.000 0.840 56 G HN 0.100 nan 8.290 nan 0.000 0.522 57 V N -1.335 118.598 119.914 0.031 0.000 2.925 57 V HA 0.866 4.976 4.120 -0.017 0.000 0.311 57 V C -0.296 175.800 176.094 0.004 0.000 1.104 57 V CA -0.421 61.877 62.300 -0.003 0.000 0.954 57 V CB 1.320 33.126 31.823 -0.029 0.000 1.022 57 V HN 0.230 nan 8.190 nan 0.000 0.427 58 T N 1.503 116.048 114.554 -0.016 0.000 2.882 58 T HA 0.706 5.045 4.350 -0.017 0.000 0.287 58 T C 1.017 175.687 174.700 -0.050 0.000 0.992 58 T CA 0.240 62.319 62.100 -0.034 0.000 1.076 58 T CB 1.196 70.037 68.868 -0.046 0.000 0.961 58 T HN 1.545 nan 8.240 nan 0.000 0.490 59 G N 2.098 110.857 108.800 -0.069 0.000 2.611 59 G HA2 0.377 4.327 3.960 -0.017 0.000 0.147 59 G HA3 0.377 4.327 3.960 -0.017 0.000 0.147 59 G C -0.155 174.699 174.900 -0.077 0.000 1.798 59 G CA 0.289 45.347 45.100 -0.071 0.000 0.973 59 G HN 0.853 nan 8.290 nan 0.000 0.416 69 L N 0.710 121.885 121.223 -0.080 0.000 2.439 69 L HA 0.349 4.679 4.340 -0.017 0.000 0.269 69 L C 0.808 177.680 176.870 0.002 0.000 1.179 69 L CA -0.463 54.372 54.840 -0.008 0.000 0.828 69 L CB 0.535 42.627 42.059 0.055 0.000 1.106 69 L HN 0.320 nan 8.230 nan 0.000 0.467 70 D N 1.789 122.215 120.400 0.045 0.000 2.425 70 D HA 0.201 4.831 4.640 -0.017 0.000 0.247 70 D C 0.992 177.343 176.300 0.085 0.000 1.147 70 D CA 0.966 54.992 54.000 0.043 0.000 0.879 70 D CB 1.036 41.861 40.800 0.041 0.000 1.179 70 D HN 0.723 nan 8.370 nan 0.000 0.456 71 G N 3.315 112.146 108.800 0.052 0.000 2.221 71 G HA2 -0.285 3.665 3.960 -0.017 0.000 0.265 71 G HA3 -0.285 3.665 3.960 -0.017 0.000 0.265 71 G C 0.090 175.065 174.900 0.125 0.000 1.041 71 G CA 0.606 45.754 45.100 0.080 0.000 0.807 71 G HN 0.684 nan 8.290 nan 0.000 0.502 72 Q N 0.351 120.149 119.800 -0.003 0.000 2.309 72 Q HA 0.415 4.745 4.340 -0.017 0.000 0.270 72 Q C -1.019 174.789 176.000 -0.319 0.000 1.023 72 Q CA -0.914 54.751 55.803 -0.230 0.000 0.758 72 Q CB 1.031 29.451 28.738 -0.530 0.000 1.247 72 Q HN 0.174 nan 8.270 nan 0.000 0.455 73 D N 2.990 123.198 120.400 -0.320 0.000 2.443 73 D HA -0.088 4.541 4.640 -0.017 0.000 0.239 73 D C 0.882 176.979 176.300 -0.338 0.000 1.136 73 D CA 0.419 54.248 54.000 -0.286 0.000 0.879 73 D CB 1.109 41.745 40.800 -0.274 0.000 1.195 73 D HN 0.715 nan 8.370 nan 0.000 0.443 74 E N 1.753 121.804 120.200 -0.249 0.000 2.118 74 E HA -0.176 4.164 4.350 -0.017 0.000 0.195 74 E C 1.707 178.194 176.600 -0.187 0.000 0.992 74 E CA 1.184 57.458 56.400 -0.210 0.000 0.804 74 E CB -0.107 29.518 29.700 -0.125 0.000 0.741 74 E HN 0.628 nan 8.360 nan 0.000 0.458 75 G N 0.106 108.807 108.800 -0.166 0.000 2.708 75 G HA2 -0.173 3.776 3.960 -0.017 0.000 0.210 75 G HA3 -0.173 3.776 3.960 -0.017 0.000 0.210 75 G C 1.095 175.906 174.900 -0.148 0.000 1.141 75 G CA 0.159 45.224 45.100 -0.058 0.000 0.788 75 G HN 0.224 nan 8.290 nan 0.000 0.531 76 E N 0.286 120.298 120.200 -0.313 0.000 2.476 76 E HA -0.014 4.325 4.350 -0.017 0.000 0.199 76 E C 2.308 178.628 176.600 -0.467 0.000 1.021 76 E CA 0.541 56.689 56.400 -0.419 0.000 0.907 76 E CB 0.466 29.737 29.700 -0.715 0.000 0.974 76 E HN 0.526 nan 8.360 nan 0.000 0.489 77 S N 0.137 115.592 115.700 -0.409 0.000 2.558 77 S HA 0.087 4.547 4.470 -0.017 0.000 0.217 77 S C 1.262 175.760 174.600 -0.170 0.000 0.975 77 S CA 0.052 58.051 58.200 -0.335 0.000 0.912 77 S CB -0.063 62.943 63.200 -0.322 0.000 0.776 77 S HN 0.107 nan 8.310 nan 0.000 0.526 78 G N 0.947 109.671 108.800 -0.127 0.000 2.484 78 G HA2 0.297 4.247 3.960 -0.017 0.000 0.235 78 G HA3 0.297 4.247 3.960 -0.017 0.000 0.235 78 G C 0.211 175.103 174.900 -0.014 0.000 1.282 78 G CA -0.336 44.743 45.100 -0.034 0.000 0.857 78 G HN 0.290 nan 8.290 nan 0.000 0.571 79 F N 2.135 122.051 119.950 -0.057 0.000 2.095 79 F HA -0.165 4.351 4.527 -0.018 0.000 0.298 79 F C 2.133 177.857 175.800 -0.127 0.000 1.104 79 F CA 1.886 59.822 58.000 -0.106 0.000 1.232 79 F CB -0.405 38.557 39.000 -0.062 0.000 0.987 79 F HN 0.554 nan 8.300 nan 0.000 0.475 80 Y N 1.027 121.170 120.300 -0.262 0.000 2.114 80 Y HA -0.196 4.344 4.550 -0.016 0.000 0.284 80 Y C 2.950 178.684 175.900 -0.277 0.000 1.143 80 Y CA 2.373 60.274 58.100 -0.333 0.000 1.135 80 Y CB -0.604 37.819 38.460 -0.060 0.000 0.980 80 Y HN 0.069 nan 8.280 nan 0.000 0.499 81 R N -0.244 120.142 120.500 -0.190 0.000 2.073 81 R HA -0.174 4.155 4.340 -0.017 0.000 0.234 81 R C 2.291 178.448 176.300 -0.238 0.000 1.134 81 R CA 2.284 58.186 56.100 -0.330 0.000 0.952 81 R CB -0.636 29.387 30.300 -0.463 0.000 0.850 81 R HN 0.567 nan 8.270 nan 0.000 0.433 82 T N -1.967 112.448 114.554 -0.233 0.000 2.746 82 T HA -0.147 4.193 4.350 -0.017 0.000 0.267 82 T C 2.022 176.566 174.700 -0.259 0.000 1.039 82 T CA 1.768 63.764 62.100 -0.174 0.000 1.142 82 T CB -0.840 67.954 68.868 -0.123 0.000 0.866 82 T HN 0.485 nan 8.240 nan 0.000 0.444 83 T N -0.609 113.689 114.554 -0.427 0.000 2.857 83 T HA 0.002 4.342 4.350 -0.017 0.000 0.266 83 T C 1.662 176.218 174.700 -0.241 0.000 1.048 83 T CA 0.839 62.684 62.100 -0.424 0.000 1.139 83 T CB -0.952 67.447 68.868 -0.782 0.000 0.874 83 T HN 0.340 nan 8.240 nan 0.000 0.455 84 F N 3.360 123.046 119.950 -0.440 0.000 2.069 84 F HA -0.092 4.425 4.527 -0.018 0.000 0.298 84 F C 2.101 177.859 175.800 -0.070 0.000 1.113 84 F CA 1.609 59.442 58.000 -0.277 0.000 1.214 84 F CB -0.576 38.202 39.000 -0.371 0.000 0.978 84 F HN 0.046 nan 8.300 nan 0.000 0.474 85 N N 0.155 118.975 118.700 0.201 0.000 2.104 85 N HA -0.204 4.526 4.740 -0.017 0.000 0.190 85 N C 1.961 177.467 175.510 -0.007 0.000 1.024 85 N CA 1.848 54.984 53.050 0.144 0.000 0.853 85 N CB -1.215 37.332 38.487 0.101 0.000 1.008 85 N HN 0.353 nan 8.380 nan 0.000 0.424 86 C N 0.415 119.638 119.300 -0.129 0.000 2.419 86 C HA 0.008 4.458 4.460 -0.017 0.000 0.283 86 C C 1.722 176.713 174.990 0.002 0.000 1.373 86 C CA 0.368 59.277 59.018 -0.182 0.000 1.781 86 C CB -1.467 25.916 27.740 -0.594 0.000 1.886 86 C HN 0.488 nan 8.230 nan 0.000 0.520 87 N N -0.744 117.906 118.700 -0.083 0.000 2.187 87 N HA 0.035 4.765 4.740 -0.017 0.000 0.212 87 N C 1.302 176.728 175.510 -0.141 0.000 1.152 87 N CA 0.077 53.069 53.050 -0.097 0.000 0.872 87 N CB 0.371 38.801 38.487 -0.096 0.000 1.025 87 N HN 0.500 nan 8.380 nan 0.000 0.514 88 E N 0.203 120.310 120.200 -0.155 0.000 3.203 88 E HA 0.151 4.490 4.350 -0.017 0.000 0.200 88 E C 1.737 178.355 176.600 0.030 0.000 1.089 88 E CA -0.001 56.295 56.400 -0.172 0.000 1.430 88 E CB 0.086 29.448 29.700 -0.563 0.000 1.328 88 E HN 0.107 nan 8.360 nan 0.000 0.580 89 L N 1.625 122.916 121.223 0.114 0.000 2.137 89 L HA -0.158 4.172 4.340 -0.017 0.000 0.213 89 L C -0.708 176.312 176.870 0.251 0.000 1.085 89 L CA 1.574 56.539 54.840 0.209 0.000 0.760 89 L CB -1.451 40.746 42.059 0.230 0.000 0.893 89 L HN 0.112 nan 8.230 nan 0.000 0.434 90 P HA -0.003 nan 4.420 nan 0.000 0.251 90 P C 0.733 178.311 177.300 0.463 0.000 1.223 90 P CA 0.534 63.900 63.100 0.443 0.000 0.796 90 P CB 0.072 32.185 31.700 0.689 0.000 1.068 91 T N -2.188 112.522 114.554 0.260 0.000 2.814 91 T HA 0.111 4.450 4.350 -0.017 0.000 0.284 91 T C 1.031 175.444 174.700 -0.479 0.000 0.998 91 T CA -0.442 61.611 62.100 -0.078 0.000 0.935 91 T CB 0.322 69.105 68.868 -0.142 0.000 1.167 91 T HN -0.044 nan 8.240 nan 0.000 0.545 92 D N -0.932 118.717 120.400 -1.252 0.000 2.363 92 D HA -0.042 4.588 4.640 -0.017 0.000 0.226 92 D C 1.213 177.322 176.300 -0.319 0.000 1.020 92 D CA 0.417 53.750 54.000 -1.112 0.000 0.892 92 D CB -0.140 39.961 40.800 -1.166 0.000 0.900 92 D HN 0.797 nan 8.370 nan 0.000 0.531 93 E N -0.381 119.706 120.200 -0.188 0.000 2.140 93 E HA 0.082 4.421 4.350 -0.017 0.000 0.191 93 E C 0.941 177.578 176.600 0.061 0.000 0.973 93 E CA 0.795 57.194 56.400 -0.002 0.000 0.829 93 E CB 0.369 30.113 29.700 0.073 0.000 0.781 93 E HN 0.505 nan 8.360 nan 0.000 0.466 94 C N -1.433 117.888 119.300 0.034 0.000 3.320 94 C HA 0.740 5.190 4.460 -0.017 0.000 0.335 94 C C -1.213 173.734 174.990 -0.071 0.000 1.430 94 C CA -1.281 57.740 59.018 0.005 0.000 1.271 94 C CB 0.691 28.501 27.740 0.117 0.000 1.609 94 C HN 0.119 nan 8.230 nan 0.000 0.457 95 L N 0.877 121.906 121.223 -0.324 0.000 2.393 95 L HA 0.582 4.912 4.340 -0.017 0.000 0.260 95 L C -1.115 175.631 176.870 -0.207 0.000 1.002 95 L CA -0.379 54.244 54.840 -0.362 0.000 0.818 95 L CB 2.067 43.652 42.059 -0.791 0.000 1.369 95 L HN 0.874 nan 8.230 nan 0.000 0.412 96 W N 2.132 123.391 121.300 -0.068 0.000 2.316 96 W HA 0.376 5.026 4.660 -0.016 0.000 0.308 96 W C 0.392 177.010 176.519 0.164 0.000 1.106 96 W CA -0.422 56.999 57.345 0.128 0.000 1.262 96 W CB 1.870 31.453 29.460 0.205 0.000 1.233 96 W HN 0.777 nan 8.180 nan 0.000 0.447 97 A N 5.651 128.413 122.820 -0.096 0.000 1.933 97 A HA -0.199 4.111 4.320 -0.017 0.000 0.218 97 A C 0.442 177.830 177.584 -0.327 0.000 1.175 97 A CA 0.953 52.930 52.037 -0.100 0.000 0.628 97 A CB -0.633 18.250 19.000 -0.196 0.000 0.814 97 A HN 0.647 nan 8.150 nan 0.000 0.444 98 W N 0.847 122.127 121.300 -0.033 0.000 2.085 98 W HA 0.426 5.075 4.660 -0.018 0.000 0.392 98 W C 0.815 177.581 176.519 0.413 0.000 0.862 98 W CA -0.639 56.822 57.345 0.193 0.000 1.542 98 W CB 0.388 29.969 29.460 0.202 0.000 1.672 98 W HN 0.273 nan 8.180 nan 0.000 0.309 99 Q N 1.303 121.330 119.800 0.379 0.000 2.364 99 Q HA -0.147 4.182 4.340 -0.017 0.000 0.209 99 Q C 1.459 177.616 176.000 0.263 0.000 0.977 99 Q CA 1.100 57.084 55.803 0.302 0.000 0.885 99 Q CB 0.051 28.875 28.738 0.143 0.000 0.941 99 Q HN 0.586 nan 8.270 nan 0.000 0.464 100 K N 0.503 121.076 120.400 0.290 0.000 2.365 100 K HA -0.002 4.307 4.320 -0.017 0.000 0.199 100 K C 0.426 177.153 176.600 0.211 0.000 1.045 100 K CA -0.036 56.383 56.287 0.220 0.000 0.962 100 K CB -0.061 32.568 32.500 0.215 0.000 0.759 100 K HN 0.324 nan 8.250 nan 0.000 0.469 101 N N 2.969 121.843 118.700 0.289 0.000 2.458 101 N HA -0.072 4.658 4.740 -0.017 0.000 0.258 101 N C -0.303 175.281 175.510 0.123 0.000 1.219 101 N CA -0.123 53.058 53.050 0.219 0.000 0.902 101 N CB 0.427 39.084 38.487 0.283 0.000 1.076 101 N HN 0.194 nan 8.380 nan 0.000 0.455 102 Q N 1.476 121.325 119.800 0.083 0.000 2.269 102 Q HA -0.111 4.219 4.340 -0.017 0.000 0.300 102 Q C -0.388 175.586 176.000 -0.044 0.000 1.070 102 Q CA 0.007 55.826 55.803 0.027 0.000 0.957 102 Q CB 0.540 29.292 28.738 0.024 0.000 1.131 102 Q HN 0.669 nan 8.270 nan 0.000 0.377 103 D N 1.372 121.754 120.400 -0.030 0.000 3.046 103 D HA -0.210 4.420 4.640 -0.017 0.000 0.210 103 D C 0.325 176.629 176.300 0.007 0.000 1.124 103 D CA 1.249 55.225 54.000 -0.039 0.000 0.986 103 D CB -0.473 40.220 40.800 -0.178 0.000 1.118 103 D HN 0.717 nan 8.370 nan 0.000 0.416 104 I N -0.097 120.489 120.570 0.026 0.000 2.202 104 I HA -0.087 4.072 4.170 -0.017 0.000 0.242 104 I C -0.559 175.633 176.117 0.125 0.000 1.091 104 I CA 1.268 62.605 61.300 0.061 0.000 1.368 104 I CB -2.062 36.006 38.000 0.114 0.000 1.058 104 I HN 0.122 nan 8.210 nan 0.000 0.410 105 P HA -0.154 nan 4.420 nan 0.000 0.216 105 P C 1.601 178.969 177.300 0.114 0.000 1.150 105 P CA 1.315 64.476 63.100 0.102 0.000 0.837 105 P CB 0.056 31.803 31.700 0.079 0.000 0.786 106 Q N -0.988 118.896 119.800 0.140 0.000 2.050 106 Q HA -0.134 4.196 4.340 -0.017 0.000 0.202 106 Q C 2.035 178.239 176.000 0.341 0.000 0.980 106 Q CA 1.439 57.364 55.803 0.204 0.000 0.840 106 Q CB -1.388 27.508 28.738 0.263 0.000 0.898 106 Q HN 0.162 nan 8.270 nan 0.000 0.424 107 L N -0.287 121.159 121.223 0.371 0.000 2.093 107 L HA -0.121 4.209 4.340 -0.017 0.000 0.208 107 L C 2.112 179.211 176.870 0.382 0.000 1.085 107 L CA 1.757 56.890 54.840 0.488 0.000 0.755 107 L CB -0.916 41.303 42.059 0.266 0.000 0.904 107 L HN 0.241 nan 8.230 nan 0.000 0.435 108 T N -1.193 113.510 114.554 0.248 0.000 2.720 108 T HA -0.136 4.204 4.350 -0.017 0.000 0.268 108 T C 1.540 176.346 174.700 0.177 0.000 1.037 108 T CA 1.651 63.877 62.100 0.209 0.000 1.144 108 T CB -0.238 68.720 68.868 0.150 0.000 0.864 108 T HN 0.505 nan 8.240 nan 0.000 0.444 109 S N 0.499 116.253 115.700 0.089 0.000 2.602 109 S HA 0.356 4.816 4.470 -0.017 0.000 0.240 109 S C 0.650 175.093 174.600 -0.261 0.000 0.992 109 S CA -0.558 57.621 58.200 -0.034 0.000 0.971 109 S CB -0.739 62.445 63.200 -0.027 0.000 0.855 109 S HN 0.534 nan 8.310 nan 0.000 0.481 110 I N 1.815 122.207 120.570 -0.297 0.000 6.673 110 I HA -0.226 3.934 4.170 -0.017 0.000 0.126 110 I C 0.471 175.746 176.117 -1.403 0.000 1.823 110 I CA 0.675 61.397 61.300 -0.962 0.000 2.064 110 I CB -2.513 34.906 38.000 -0.968 0.000 3.515 110 I HN 0.598 nan 8.210 nan 0.000 0.178 111 S N -0.627 114.588 115.700 -0.808 0.000 2.941 111 S HA 0.302 4.762 4.470 -0.017 0.000 0.251 111 S C -0.103 174.451 174.600 -0.077 0.000 1.029 111 S CA -0.840 57.043 58.200 -0.529 0.000 1.062 111 S CB -0.088 62.970 63.200 -0.237 0.000 0.977 111 S HN 0.566 nan 8.310 nan 0.000 0.552 112 W N 2.408 123.847 121.300 0.231 0.000 1.992 112 W HA 0.753 5.402 4.660 -0.017 0.000 0.360 112 W C 0.174 176.962 176.519 0.448 0.000 1.369 112 W CA -0.235 57.295 57.345 0.309 0.000 1.403 112 W CB -0.358 29.289 29.460 0.311 0.000 1.215 112 W HN 0.297 nan 8.180 nan 0.000 0.643 113 S N -1.380 114.696 115.700 0.626 0.000 2.732 113 S HA 0.540 5.000 4.470 -0.017 0.000 0.293 113 S C -2.327 172.464 174.600 0.320 0.000 1.159 113 S CA -1.443 57.041 58.200 0.474 0.000 0.847 113 S CB 1.742 65.109 63.200 0.278 0.000 1.169 113 S HN 0.262 nan 8.310 nan 0.000 0.501 114 P HA 0.010 nan 4.420 nan 0.000 0.228 114 P C 0.984 178.287 177.300 0.005 0.000 1.151 114 P CA 1.097 64.208 63.100 0.018 0.000 0.770 114 P CB -0.095 31.601 31.700 -0.007 0.000 0.786 115 S N -2.906 112.822 115.700 0.046 0.000 2.605 115 S HA 0.095 4.555 4.470 -0.017 0.000 0.217 115 S C 0.911 175.499 174.600 -0.019 0.000 0.958 115 S CA -0.400 57.804 58.200 0.007 0.000 0.919 115 S CB -0.859 62.355 63.200 0.022 0.000 0.780 115 S HN -0.014 nan 8.310 nan 0.000 0.507 116 S N 1.366 117.071 115.700 0.008 0.000 2.629 116 S HA 0.031 4.490 4.470 -0.017 0.000 0.302 116 S C 1.118 175.579 174.600 -0.231 0.000 1.244 116 S CA -0.239 57.930 58.200 -0.052 0.000 1.098 116 S CB 0.416 63.619 63.200 0.005 0.000 0.858 116 S HN 0.588 nan 8.310 nan 0.000 0.502 117 Q N 4.361 123.942 119.800 -0.366 0.000 2.084 117 Q HA -0.040 4.290 4.340 -0.017 0.000 0.202 117 Q C 2.215 177.476 176.000 -1.232 0.000 0.978 117 Q CA 1.643 57.023 55.803 -0.705 0.000 0.844 117 Q CB -0.050 28.239 28.738 -0.750 0.000 0.898 117 Q HN 0.705 nan 8.270 nan 0.000 0.426 118 R N -0.507 119.397 120.500 -0.992 0.000 2.235 118 R HA 0.002 4.332 4.340 -0.017 0.000 0.213 118 R C 1.743 177.804 176.300 -0.398 0.000 1.059 118 R CA 1.299 56.949 56.100 -0.750 0.000 0.997 118 R CB -0.013 30.011 30.300 -0.461 0.000 0.884 118 R HN 0.206 nan 8.270 nan 0.000 0.462 119 T N 0.499 114.832 114.554 -0.369 0.000 2.937 119 T HA -0.090 4.250 4.350 -0.017 0.000 0.260 119 T C 1.610 176.285 174.700 -0.041 0.000 1.051 119 T CA 0.799 62.744 62.100 -0.259 0.000 1.141 119 T CB 0.115 68.859 68.868 -0.205 0.000 0.879 119 T HN 0.341 nan 8.240 nan 0.000 0.459 120 E N -0.291 119.847 120.200 -0.103 0.000 2.072 120 E HA -0.139 4.201 4.350 -0.017 0.000 0.191 120 E C 1.776 178.509 176.600 0.221 0.000 0.985 120 E CA 0.920 57.339 56.400 0.032 0.000 0.801 120 E CB -0.013 29.679 29.700 -0.014 0.000 0.750 120 E HN 0.478 nan 8.360 nan 0.000 0.452 121 W N 0.473 121.762 121.300 -0.019 0.000 2.317 121 W HA -0.190 4.459 4.660 -0.018 0.000 0.318 121 W C 2.371 178.864 176.519 -0.043 0.000 1.227 121 W CA 0.719 58.038 57.345 -0.044 0.000 1.269 121 W CB -1.403 28.003 29.460 -0.091 0.000 1.155 121 W HN 0.065 nan 8.180 nan 0.000 0.484 122 V N -0.476 119.538 119.914 0.166 0.000 2.515 122 V HA -0.282 3.828 4.120 -0.017 0.000 0.250 122 V C 2.081 178.217 176.094 0.070 0.000 1.058 122 V CA 1.932 64.249 62.300 0.028 0.000 1.064 122 V CB -0.768 30.991 31.823 -0.106 0.000 0.675 122 V HN 0.154 nan 8.190 nan 0.000 0.461 123 Y N 0.151 120.483 120.300 0.053 0.000 2.145 123 Y HA -0.175 4.365 4.550 -0.017 0.000 0.286 123 Y C 2.346 178.292 175.900 0.076 0.000 1.145 123 Y CA 2.514 60.625 58.100 0.018 0.000 1.148 123 Y CB -0.229 38.188 38.460 -0.071 0.000 0.981 123 Y HN 0.119 nan 8.280 nan 0.000 0.507 124 V N 0.696 120.755 119.914 0.242 0.000 2.358 124 V HA -0.257 3.853 4.120 -0.017 0.000 0.246 124 V C 2.416 178.573 176.094 0.104 0.000 1.047 124 V CA 2.062 64.460 62.300 0.163 0.000 1.035 124 V CB -0.692 31.236 31.823 0.175 0.000 0.658 124 V HN 0.301 nan 8.190 nan 0.000 0.452 125 R N 0.849 121.396 120.500 0.078 0.000 2.073 125 R HA -0.127 4.203 4.340 -0.017 0.000 0.234 125 R C 2.034 178.395 176.300 0.102 0.000 1.134 125 R CA 1.930 58.080 56.100 0.082 0.000 0.952 125 R CB -1.052 29.271 30.300 0.039 0.000 0.850 125 R HN 0.460 nan 8.270 nan 0.000 0.433 126 L N -0.355 120.847 121.223 -0.035 0.000 2.012 126 L HA -0.061 4.269 4.340 -0.017 0.000 0.210 126 L C 2.488 179.358 176.870 -0.000 0.000 1.073 126 L CA 1.677 56.439 54.840 -0.130 0.000 0.748 126 L CB -1.020 40.530 42.059 -0.847 0.000 0.891 126 L HN 0.537 nan 8.230 nan 0.000 0.431 127 G N -1.172 107.675 108.800 0.078 0.000 2.418 127 G HA2 -0.347 3.603 3.960 -0.017 0.000 0.217 127 G HA3 -0.347 3.603 3.960 -0.017 0.000 0.217 127 G C 1.499 176.416 174.900 0.027 0.000 1.158 127 G CA 0.859 46.030 45.100 0.118 0.000 0.771 127 G HN 0.395 nan 8.290 nan 0.000 0.545 128 Y N 1.901 122.173 120.300 -0.045 0.000 2.128 128 Y HA -0.170 4.369 4.550 -0.017 0.000 0.284 128 Y C 2.460 178.266 175.900 -0.155 0.000 1.154 128 Y CA 2.133 60.189 58.100 -0.072 0.000 1.149 128 Y CB -0.092 38.331 38.460 -0.063 0.000 0.976 128 Y HN 0.197 nan 8.280 nan 0.000 0.505 129 D N 0.572 120.790 120.400 -0.304 0.000 2.123 129 D HA -0.226 4.404 4.640 -0.017 0.000 0.196 129 D C 2.254 178.021 176.300 -0.887 0.000 0.992 129 D CA 1.975 55.574 54.000 -0.669 0.000 0.833 129 D CB -0.420 40.079 40.800 -0.502 0.000 0.954 129 D HN 0.498 nan 8.370 nan 0.000 0.455 130 I N 1.018 121.314 120.570 -0.456 0.000 2.226 130 I HA -0.252 3.908 4.170 -0.017 0.000 0.245 130 I C 2.551 178.570 176.117 -0.163 0.000 1.100 130 I CA 1.546 62.710 61.300 -0.228 0.000 1.374 130 I CB -0.565 37.331 38.000 -0.173 0.000 1.057 130 I HN 0.122 nan 8.210 nan 0.000 0.413 131 T N -1.461 112.982 114.554 -0.186 0.000 2.833 131 T HA -0.209 4.130 4.350 -0.017 0.000 0.269 131 T C 1.833 176.542 174.700 0.015 0.000 1.054 131 T CA 0.974 63.077 62.100 0.005 0.000 1.135 131 T CB -0.239 68.641 68.868 0.020 0.000 0.869 131 T HN 0.237 nan 8.240 nan 0.000 0.466 132 Q N 0.238 119.825 119.800 -0.356 0.000 2.119 132 Q HA -0.017 4.313 4.340 -0.017 0.000 0.201 132 Q C 2.118 178.064 176.000 -0.090 0.000 0.972 132 Q CA 1.415 57.009 55.803 -0.348 0.000 0.847 132 Q CB -0.643 27.703 28.738 -0.654 0.000 0.903 132 Q HN 0.700 nan 8.270 nan 0.000 0.433 133 Y N 1.273 121.529 120.300 -0.072 0.000 2.200 133 Y HA -0.092 4.448 4.550 -0.017 0.000 0.290 133 Y C 2.056 178.026 175.900 0.116 0.000 1.137 133 Y CA 0.717 58.810 58.100 -0.012 0.000 1.163 133 Y CB -0.644 37.737 38.460 -0.131 0.000 0.988 133 Y HN 0.168 nan 8.280 nan 0.000 0.518 134 N N -0.297 118.559 118.700 0.260 0.000 2.166 134 N HA -0.194 4.536 4.740 -0.017 0.000 0.186 134 N C 1.764 177.422 175.510 0.246 0.000 1.019 134 N CA 1.153 54.348 53.050 0.241 0.000 0.856 134 N CB -0.905 37.717 38.487 0.225 0.000 0.993 134 N HN 0.313 nan 8.380 nan 0.000 0.426 135 F N 0.771 120.749 119.950 0.047 0.000 2.075 135 F HA -0.143 4.373 4.527 -0.017 0.000 0.297 135 F C 2.179 177.931 175.800 -0.079 0.000 1.113 135 F CA 1.067 58.936 58.000 -0.219 0.000 1.218 135 F CB -0.700 37.937 39.000 -0.606 0.000 0.984 135 F HN -0.004 nan 8.300 nan 0.000 0.472 136 F N 0.689 120.616 119.950 -0.039 0.000 2.126 136 F HA -0.199 4.319 4.527 -0.016 0.000 0.299 136 F C 1.932 177.690 175.800 -0.069 0.000 1.096 136 F CA 1.827 59.836 58.000 0.014 0.000 1.255 136 F CB -0.551 38.597 39.000 0.247 0.000 0.997 136 F HN -0.021 nan 8.300 nan 0.000 0.479 137 L N -0.244 121.103 121.223 0.205 0.000 2.093 137 L HA -0.199 4.131 4.340 -0.017 0.000 0.208 137 L C 2.115 178.940 176.870 -0.075 0.000 1.085 137 L CA 1.276 56.184 54.840 0.114 0.000 0.755 137 L CB -0.815 41.360 42.059 0.193 0.000 0.904 137 L HN 0.079 nan 8.230 nan 0.000 0.435 138 D N -0.479 119.850 120.400 -0.118 0.000 2.117 138 D HA -0.162 4.468 4.640 -0.017 0.000 0.198 138 D C 2.333 178.394 176.300 -0.399 0.000 0.982 138 D CA 0.921 54.818 54.000 -0.171 0.000 0.828 138 D CB -0.108 40.632 40.800 -0.100 0.000 0.967 138 D HN 0.243 nan 8.370 nan 0.000 0.464 139 Q N -0.133 119.225 119.800 -0.737 0.000 2.291 139 Q HA -0.056 4.274 4.340 -0.017 0.000 0.205 139 Q C 1.822 177.376 176.000 -0.742 0.000 0.970 139 Q CA 1.197 56.386 55.803 -1.022 0.000 0.876 139 Q CB -0.160 27.306 28.738 -2.121 0.000 0.935 139 Q HN 0.454 nan 8.270 nan 0.000 0.455 140 T N -3.461 110.748 114.554 -0.574 0.000 3.069 140 T HA 0.115 4.455 4.350 -0.017 0.000 0.252 140 T C 0.503 175.082 174.700 -0.202 0.000 1.053 140 T CA -0.293 61.591 62.100 -0.360 0.000 0.964 140 T CB 0.308 68.932 68.868 -0.406 0.000 1.005 140 T HN -0.104 nan 8.240 nan 0.000 0.532 141 E N 1.538 121.627 120.200 -0.186 0.000 2.558 141 E HA 0.362 4.702 4.350 -0.017 0.000 0.255 141 E C 1.450 177.998 176.600 -0.087 0.000 0.968 141 E CA 1.452 57.792 56.400 -0.099 0.000 0.939 141 E CB -0.477 29.170 29.700 -0.088 0.000 0.921 141 E HN 0.478 nan 8.360 nan 0.000 0.477 142 G N 3.735 112.504 108.800 -0.051 0.000 2.234 142 G HA2 -0.298 3.652 3.960 -0.017 0.000 0.235 142 G HA3 -0.298 3.652 3.960 -0.017 0.000 0.235 142 G C 0.293 175.168 174.900 -0.042 0.000 0.997 142 G CA 0.163 45.237 45.100 -0.044 0.000 0.623 142 G HN 0.507 nan 8.290 nan 0.000 0.514 143 M N 2.305 121.874 119.600 -0.051 0.000 2.217 143 M HA 0.383 4.853 4.480 -0.017 0.000 0.352 143 M C 1.559 177.842 176.300 -0.028 0.000 1.376 143 M CA 1.092 56.366 55.300 -0.043 0.000 1.107 143 M CB 0.959 33.526 32.600 -0.054 0.000 1.723 143 M HN 0.357 nan 8.290 nan 0.000 0.461 144 T N -2.353 112.187 114.554 -0.024 0.000 3.092 144 T HA 0.086 4.426 4.350 -0.017 0.000 0.258 144 T C 0.246 174.933 174.700 -0.021 0.000 1.031 144 T CA -0.741 61.347 62.100 -0.019 0.000 0.925 144 T CB -0.317 68.542 68.868 -0.015 0.000 1.036 144 T HN 0.721 nan 8.240 nan 0.000 0.544 145 D N 1.139 121.525 120.400 -0.025 0.000 2.372 145 D HA 0.277 4.907 4.640 -0.017 0.000 0.243 145 D C 1.436 177.715 176.300 -0.035 0.000 1.121 145 D CA 0.033 54.017 54.000 -0.028 0.000 0.898 145 D CB 1.644 42.427 40.800 -0.028 0.000 1.202 145 D HN 0.117 nan 8.370 nan 0.000 0.428 146 A N 2.387 125.183 122.820 -0.040 0.000 1.903 146 A HA -0.327 3.983 4.320 -0.017 0.000 0.219 146 A C 2.054 179.594 177.584 -0.075 0.000 1.191 146 A CA 2.286 54.289 52.037 -0.056 0.000 0.638 146 A CB -0.826 18.140 19.000 -0.056 0.000 0.823 146 A HN 0.771 nan 8.150 nan 0.000 0.451 147 E N -0.439 119.719 120.200 -0.070 0.000 2.023 147 E HA -0.144 4.196 4.350 -0.017 0.000 0.196 147 E C 2.082 178.621 176.600 -0.102 0.000 1.003 147 E CA 2.287 58.632 56.400 -0.092 0.000 0.809 147 E CB -0.744 28.912 29.700 -0.075 0.000 0.755 147 E HN 0.525 nan 8.360 nan 0.000 0.449 148 T N 1.160 115.678 114.554 -0.059 0.000 2.746 148 T HA -0.111 4.229 4.350 -0.017 0.000 0.267 148 T C 1.886 176.587 174.700 0.001 0.000 1.039 148 T CA 1.330 63.418 62.100 -0.020 0.000 1.142 148 T CB -0.291 68.568 68.868 -0.014 0.000 0.866 148 T HN 0.115 nan 8.240 nan 0.000 0.444 149 L N 0.483 121.694 121.223 -0.021 0.000 2.012 149 L HA -0.138 4.192 4.340 -0.017 0.000 0.210 149 L C 2.855 179.713 176.870 -0.019 0.000 1.073 149 L CA 1.579 56.413 54.840 -0.011 0.000 0.748 149 L CB -0.498 41.545 42.059 -0.026 0.000 0.891 149 L HN 0.182 nan 8.230 nan 0.000 0.431 150 R N -0.005 120.452 120.500 -0.072 0.000 2.075 150 R HA -0.179 4.150 4.340 -0.017 0.000 0.232 150 R C 2.324 178.599 176.300 -0.042 0.000 1.126 150 R CA 1.381 57.423 56.100 -0.097 0.000 0.963 150 R CB -0.076 30.107 30.300 -0.196 0.000 0.858 150 R HN 0.393 nan 8.270 nan 0.000 0.435 151 Q N -0.209 119.520 119.800 -0.118 0.000 2.050 151 Q HA -0.157 4.173 4.340 -0.017 0.000 0.202 151 Q C 2.238 178.339 176.000 0.169 0.000 0.980 151 Q CA 1.818 57.517 55.803 -0.173 0.000 0.840 151 Q CB -0.052 28.425 28.738 -0.436 0.000 0.898 151 Q HN 0.339 nan 8.270 nan 0.000 0.424 152 R N 0.159 120.789 120.500 0.217 0.000 2.105 152 R HA -0.132 4.198 4.340 -0.017 0.000 0.239 152 R C 2.280 178.663 176.300 0.137 0.000 1.135 152 R CA 1.131 57.381 56.100 0.250 0.000 0.967 152 R CB -0.381 30.034 30.300 0.191 0.000 0.861 152 R HN 0.220 nan 8.270 nan 0.000 0.442 153 A N 1.303 124.180 122.820 0.094 0.000 1.877 153 A HA -0.210 4.100 4.320 -0.017 0.000 0.216 153 A C 1.921 179.563 177.584 0.097 0.000 1.186 153 A CA 1.472 53.552 52.037 0.071 0.000 0.620 153 A CB -0.361 18.659 19.000 0.034 0.000 0.822 153 A HN 0.311 nan 8.150 nan 0.000 0.443 154 E N -0.526 119.751 120.200 0.128 0.000 2.106 154 E HA -0.127 4.213 4.350 -0.017 0.000 0.192 154 E C 1.882 178.473 176.600 -0.016 0.000 0.984 154 E CA 0.910 57.394 56.400 0.140 0.000 0.806 154 E CB -0.156 29.736 29.700 0.321 0.000 0.750 154 E HN 0.510 nan 8.360 nan 0.000 0.458 155 I N 0.950 121.483 120.570 -0.061 0.000 2.226 155 I HA -0.230 3.930 4.170 -0.017 0.000 0.245 155 I C 2.213 178.137 176.117 -0.323 0.000 1.100 155 I CA 1.400 62.517 61.300 -0.306 0.000 1.374 155 I CB -0.759 37.139 38.000 -0.171 0.000 1.057 155 I HN 0.093 nan 8.210 nan 0.000 0.413 156 R N -0.317 120.130 120.500 -0.088 0.000 2.115 156 R HA -0.192 4.137 4.340 -0.017 0.000 0.230 156 R C 2.282 178.529 176.300 -0.088 0.000 1.111 156 R CA 1.235 57.301 56.100 -0.056 0.000 0.976 156 R CB -0.458 29.855 30.300 0.020 0.000 0.870 156 R HN 0.274 nan 8.270 nan 0.000 0.445 157 F N 1.482 121.331 119.950 -0.168 0.000 2.075 157 F HA -0.145 4.371 4.527 -0.017 0.000 0.297 157 F C 1.811 177.491 175.800 -0.200 0.000 1.113 157 F CA 1.398 59.314 58.000 -0.140 0.000 1.218 157 F CB -0.264 38.662 39.000 -0.122 0.000 0.984 157 F HN -0.131 nan 8.300 nan 0.000 0.472 158 L N 0.232 121.212 121.223 -0.405 0.000 2.042 158 L HA -0.225 4.105 4.340 -0.017 0.000 0.210 158 L C 2.761 179.267 176.870 -0.607 0.000 1.076 158 L CA 1.787 56.251 54.840 -0.627 0.000 0.749 158 L CB -0.753 40.714 42.059 -0.986 0.000 0.893 158 L HN 0.173 nan 8.230 nan 0.000 0.432 159 R N 0.257 120.345 120.500 -0.688 0.000 2.075 159 R HA -0.159 4.171 4.340 -0.017 0.000 0.232 159 R C 2.369 178.707 176.300 0.063 0.000 1.126 159 R CA 1.347 57.284 56.100 -0.272 0.000 0.963 159 R CB -0.213 30.041 30.300 -0.075 0.000 0.858 159 R HN 0.327 nan 8.270 nan 0.000 0.435 160 A N 1.297 124.114 122.820 -0.006 0.000 1.883 160 A HA -0.188 4.122 4.320 -0.017 0.000 0.217 160 A C 2.042 179.699 177.584 0.121 0.000 1.186 160 A CA 1.383 53.475 52.037 0.092 0.000 0.624 160 A CB -0.711 18.226 19.000 -0.105 0.000 0.822 160 A HN 0.395 nan 8.150 nan 0.000 0.444 161 L N -0.648 120.515 121.223 -0.100 0.000 2.012 161 L HA -0.207 4.122 4.340 -0.017 0.000 0.210 161 L C 2.245 179.379 176.870 0.439 0.000 1.073 161 L CA 2.652 57.544 54.840 0.087 0.000 0.748 161 L CB -0.991 41.000 42.059 -0.113 0.000 0.891 161 L HN 0.537 nan 8.230 nan 0.000 0.431 162 H N -2.160 117.036 119.070 0.209 0.000 2.353 162 H HA -0.156 4.390 4.556 -0.017 0.000 0.300 162 H C 1.874 177.360 175.328 0.264 0.000 1.090 162 H CA 2.279 58.461 56.048 0.224 0.000 1.327 162 H CB -0.447 29.318 29.762 0.005 0.000 1.383 162 H HN 0.363 nan 8.280 nan 0.000 0.508 163 Y N -1.239 119.340 120.300 0.464 0.000 2.333 163 Y HA -0.214 4.326 4.550 -0.017 0.000 0.290 163 Y C 2.119 178.210 175.900 0.319 0.000 1.144 163 Y CA 0.902 59.273 58.100 0.452 0.000 1.228 163 Y CB -0.550 38.148 38.460 0.396 0.000 0.985 163 Y HN 0.372 nan 8.280 nan 0.000 0.542 164 W N -0.763 120.702 121.300 0.274 0.000 2.381 164 W HA -0.244 4.405 4.660 -0.017 0.000 0.301 164 W C 1.629 178.158 176.519 0.017 0.000 1.205 164 W CA 1.571 58.952 57.345 0.061 0.000 1.285 164 W CB -0.956 28.481 29.460 -0.038 0.000 1.133 164 W HN 0.098 nan 8.180 nan 0.000 0.521 165 Y N -0.652 119.551 120.300 -0.162 0.000 2.181 165 Y HA -0.211 4.329 4.550 -0.018 0.000 0.288 165 Y C 2.331 178.070 175.900 -0.268 0.000 1.146 165 Y CA 2.135 59.970 58.100 -0.442 0.000 1.164 165 Y CB -1.212 37.140 38.460 -0.180 0.000 0.982 165 Y HN -0.126 nan 8.280 nan 0.000 0.515 166 F N -0.894 119.133 119.950 0.128 0.000 2.075 166 F HA -0.245 4.272 4.527 -0.016 0.000 0.297 166 F C 2.272 178.134 175.800 0.104 0.000 1.113 166 F CA 1.226 59.362 58.000 0.227 0.000 1.218 166 F CB -1.182 37.936 39.000 0.196 0.000 0.984 166 F HN 0.041 nan 8.300 nan 0.000 0.472 167 L N 0.403 121.687 121.223 0.102 0.000 2.012 167 L HA -0.236 4.094 4.340 -0.017 0.000 0.210 167 L C 1.894 178.507 176.870 -0.429 0.000 1.073 167 L CA 2.262 56.986 54.840 -0.194 0.000 0.748 167 L CB -1.111 40.722 42.059 -0.375 0.000 0.891 167 L HN 0.164 nan 8.230 nan 0.000 0.431 168 D N -1.476 118.497 120.400 -0.712 0.000 2.149 168 D HA -0.152 4.478 4.640 -0.017 0.000 0.201 168 D C 2.119 178.260 176.300 -0.266 0.000 0.972 168 D CA 1.213 54.867 54.000 -0.576 0.000 0.835 168 D CB 0.033 40.168 40.800 -1.109 0.000 0.966 168 D HN 0.426 nan 8.370 nan 0.000 0.476 169 L N -1.262 119.814 121.223 -0.245 0.000 2.168 169 L HA 0.083 4.413 4.340 -0.017 0.000 0.203 169 L C 1.201 177.892 176.870 -0.298 0.000 1.078 169 L CA 0.552 55.232 54.840 -0.267 0.000 0.780 169 L CB -0.054 41.721 42.059 -0.474 0.000 0.939 169 L HN 0.065 nan 8.230 nan 0.000 0.451 170 F N -1.256 118.791 119.950 0.162 0.000 2.706 170 F HA 0.351 4.868 4.527 -0.017 0.000 0.308 170 F C 1.714 177.603 175.800 0.147 0.000 1.095 170 F CA 0.379 58.500 58.000 0.203 0.000 1.244 170 F CB 0.320 39.490 39.000 0.283 0.000 1.063 170 F HN 0.070 nan 8.300 nan 0.000 0.582 171 G N 1.459 110.399 108.800 0.233 0.000 2.189 171 G HA2 -0.325 3.625 3.960 -0.017 0.000 0.267 171 G HA3 -0.325 3.625 3.960 -0.017 0.000 0.267 171 G C 0.244 175.227 174.900 0.139 0.000 0.975 171 G CA 0.934 46.128 45.100 0.156 0.000 0.644 171 G HN 0.549 nan 8.290 nan 0.000 0.537 172 K N -2.322 118.190 120.400 0.188 0.000 2.614 172 K HA 0.851 5.160 4.320 -0.017 0.000 0.293 172 K C -0.874 175.767 176.600 0.069 0.000 1.045 172 K CA -0.605 55.742 56.287 0.101 0.000 0.880 172 K CB 0.961 33.509 32.500 0.080 0.000 1.552 172 K HN 1.592 nan 8.250 nan 0.000 0.404 173 A N 0.462 123.224 122.820 -0.096 0.000 2.589 173 A HA 0.557 4.867 4.320 -0.017 0.000 0.296 173 A C -2.966 174.400 177.584 -0.364 0.000 1.062 173 A CA -1.356 50.408 52.037 -0.454 0.000 0.686 173 A CB 1.698 20.465 19.000 -0.388 0.000 1.282 173 A HN 0.511 nan 8.150 nan 0.000 0.404 174 P HA 0.249 nan 4.420 nan 0.000 0.271 174 P C -0.837 176.379 177.300 -0.139 0.000 1.380 174 P CA 0.343 63.282 63.100 -0.269 0.000 0.992 174 P CB -0.233 31.283 31.700 -0.307 0.000 1.230 175 F N 4.966 124.809 119.950 -0.178 0.000 2.396 175 F HA 0.405 4.922 4.527 -0.017 0.000 0.343 175 F C 0.266 176.006 175.800 -0.099 0.000 1.104 175 F CA 0.158 58.080 58.000 -0.131 0.000 1.161 175 F CB 1.023 39.854 39.000 -0.282 0.000 1.146 175 F HN 0.146 nan 8.300 nan 0.000 0.522 176 K N 4.851 124.634 120.400 -1.028 0.000 2.571 176 K HA 0.078 4.388 4.320 -0.017 0.000 0.252 176 K C -0.340 175.673 176.600 -0.977 0.000 0.956 176 K CA -0.572 55.227 56.287 -0.815 0.000 0.822 176 K CB 2.076 34.374 32.500 -0.336 0.000 1.286 176 K HN 0.568 nan 8.250 nan 0.000 0.439 177 E N 1.385 121.066 120.200 -0.864 0.000 2.400 177 E HA 0.036 4.376 4.350 -0.017 0.000 0.195 177 E C -0.149 176.083 176.600 -0.614 0.000 1.012 177 E CA 1.155 57.167 56.400 -0.647 0.000 0.875 177 E CB 0.443 29.827 29.700 -0.527 0.000 0.859 177 E HN 0.436 nan 8.360 nan 0.000 0.498 178 H N -1.474 117.542 119.070 -0.089 0.000 2.907 178 H HA 0.225 4.771 4.556 -0.017 0.000 0.361 178 H C -1.294 174.063 175.328 0.048 0.000 1.194 178 H CA -1.067 54.988 56.048 0.012 0.000 1.152 178 H CB 0.526 30.291 29.762 0.006 0.000 1.867 178 H HN 0.014 nan 8.280 nan 0.000 0.561 179 F N 2.425 122.456 119.950 0.136 0.000 2.424 179 F HA 0.369 4.886 4.527 -0.017 0.000 0.356 179 F C 0.228 176.069 175.800 0.069 0.000 1.110 179 F CA 0.122 58.179 58.000 0.095 0.000 1.161 179 F CB 0.225 39.333 39.000 0.180 0.000 1.115 179 F HN 0.593 nan 8.300 nan 0.000 0.507 180 S N 3.882 119.300 115.700 -0.469 0.000 2.671 180 S HA 0.287 4.747 4.470 -0.017 0.000 0.270 180 S C -0.255 174.144 174.600 -0.335 0.000 1.166 180 S CA -0.928 57.089 58.200 -0.304 0.000 0.868 180 S CB 0.864 64.000 63.200 -0.106 0.000 1.190 180 S HN 0.501 nan 8.310 nan 0.000 0.494 181 N N 1.015 119.603 118.700 -0.188 0.000 2.376 181 N HA 0.066 4.796 4.740 -0.017 0.000 0.177 181 N C -0.689 174.752 175.510 -0.115 0.000 1.024 181 N CA 0.611 53.574 53.050 -0.146 0.000 0.893 181 N CB -0.527 37.906 38.487 -0.089 0.000 0.980 181 N HN 0.605 nan 8.380 nan 0.000 0.439 182 D N 1.663 122.005 120.400 -0.098 0.000 2.506 182 D HA -0.006 4.623 4.640 -0.017 0.000 0.234 182 D C 0.697 176.949 176.300 -0.080 0.000 1.143 182 D CA 0.317 54.273 54.000 -0.073 0.000 0.871 182 D CB 1.165 41.931 40.800 -0.056 0.000 1.190 182 D HN 0.037 nan 8.370 nan 0.000 0.459 183 L N 3.248 124.436 121.223 -0.058 0.000 2.426 183 L HA 0.147 4.477 4.340 -0.017 0.000 0.271 183 L C -1.842 174.994 176.870 -0.056 0.000 1.169 183 L CA -1.485 53.323 54.840 -0.053 0.000 0.836 183 L CB 0.243 42.281 42.059 -0.035 0.000 1.112 183 L HN 0.121 nan 8.230 nan 0.000 0.465 184 P HA 0.043 nan 4.420 nan 0.000 0.269 184 P C -0.817 176.465 177.300 -0.031 0.000 1.215 184 P CA -0.283 62.775 63.100 -0.071 0.000 0.780 184 P CB 0.752 32.397 31.700 -0.091 0.000 0.898 185 V N -1.026 118.889 119.914 0.002 0.000 2.966 185 V HA 0.471 4.581 4.120 -0.017 0.000 0.317 185 V C 0.006 176.117 176.094 0.029 0.000 1.070 185 V CA -0.898 61.416 62.300 0.023 0.000 1.008 185 V CB 1.438 33.289 31.823 0.047 0.000 1.070 185 V HN 0.467 nan 8.190 nan 0.000 0.457 186 E N 1.618 121.818 120.200 0.001 0.000 2.259 186 E HA 0.355 4.695 4.350 -0.017 0.000 0.281 186 E C -0.696 175.871 176.600 -0.055 0.000 1.027 186 E CA -0.529 55.858 56.400 -0.021 0.000 0.838 186 E CB 0.982 30.671 29.700 -0.020 0.000 1.066 186 E HN 0.745 nan 8.360 nan 0.000 0.401 187 K N 4.709 125.051 120.400 -0.096 0.000 2.463 187 K HA 0.261 4.571 4.320 -0.017 0.000 0.255 187 K C -1.020 175.501 176.600 -0.133 0.000 0.942 187 K CA -0.682 55.481 56.287 -0.206 0.000 0.814 187 K CB 0.876 33.077 32.500 -0.498 0.000 1.122 187 K HN 0.508 nan 8.250 nan 0.000 0.425 188 K N 2.018 122.366 120.400 -0.086 0.000 2.349 188 K HA 0.620 4.930 4.320 -0.017 0.000 0.243 188 K C 0.685 177.287 176.600 0.002 0.000 1.058 188 K CA -0.623 55.651 56.287 -0.022 0.000 0.871 188 K CB 0.917 33.423 32.500 0.010 0.000 1.337 188 K HN 0.506 nan 8.250 nan 0.000 0.469 189 G N 0.902 109.728 108.800 0.044 0.000 2.667 189 G HA2 -0.430 3.520 3.960 -0.017 0.000 0.379 189 G HA3 -0.430 3.520 3.960 -0.017 0.000 0.379 189 G C 1.001 175.960 174.900 0.099 0.000 1.236 189 G CA 1.831 46.977 45.100 0.077 0.000 0.946 189 G HN 0.712 nan 8.290 nan 0.000 0.573 190 T N 0.585 115.187 114.554 0.081 0.000 2.699 190 T HA -0.122 4.218 4.350 -0.017 0.000 0.268 190 T C 2.091 176.868 174.700 0.128 0.000 1.036 190 T CA 2.079 64.243 62.100 0.106 0.000 1.147 190 T CB -0.264 68.635 68.868 0.053 0.000 0.862 190 T HN 0.605 nan 8.240 nan 0.000 0.446 191 E N 0.143 120.368 120.200 0.042 0.000 2.106 191 E HA -0.107 4.233 4.350 -0.017 0.000 0.192 191 E C 2.120 178.692 176.600 -0.046 0.000 0.984 191 E CA 0.659 57.050 56.400 -0.015 0.000 0.806 191 E CB -0.113 29.536 29.700 -0.085 0.000 0.750 191 E HN 0.288 nan 8.360 nan 0.000 0.458 192 L N 0.331 121.525 121.223 -0.049 0.000 2.072 192 L HA -0.148 4.182 4.340 -0.017 0.000 0.205 192 L C 2.187 179.086 176.870 0.048 0.000 1.079 192 L CA 1.770 56.561 54.840 -0.081 0.000 0.752 192 L CB -0.952 41.066 42.059 -0.067 0.000 0.906 192 L HN 0.236 nan 8.230 nan 0.000 0.436 193 Y N 0.239 120.535 120.300 -0.006 0.000 2.114 193 Y HA -0.301 4.239 4.550 -0.017 0.000 0.282 193 Y C 2.324 178.233 175.900 0.015 0.000 1.165 193 Y CA 2.584 60.704 58.100 0.034 0.000 1.148 193 Y CB -0.764 37.752 38.460 0.093 0.000 0.972 193 Y HN 0.230 nan 8.280 nan 0.000 0.504 194 T N -0.185 114.420 114.554 0.085 0.000 2.867 194 T HA -0.223 4.117 4.350 -0.017 0.000 0.268 194 T C 1.441 176.093 174.700 -0.080 0.000 1.057 194 T CA 1.528 63.619 62.100 -0.015 0.000 1.136 194 T CB -0.684 68.239 68.868 0.092 0.000 0.874 194 T HN 0.631 nan 8.240 nan 0.000 0.466 195 Y N 1.639 121.831 120.300 -0.180 0.000 2.163 195 Y HA -0.034 4.506 4.550 -0.017 0.000 0.288 195 Y C 1.961 177.758 175.900 -0.172 0.000 1.136 195 Y CA 1.016 58.994 58.100 -0.204 0.000 1.147 195 Y CB -0.335 37.922 38.460 -0.338 0.000 0.987 195 Y HN 0.136 nan 8.280 nan 0.000 0.509 196 I N 0.131 120.596 120.570 -0.174 0.000 2.179 196 I HA -0.320 3.840 4.170 -0.017 0.000 0.242 196 I C 2.416 178.356 176.117 -0.296 0.000 1.088 196 I CA 1.208 62.388 61.300 -0.201 0.000 1.357 196 I CB -0.620 37.352 38.000 -0.047 0.000 1.051 196 I HN 0.311 nan 8.210 nan 0.000 0.409 197 Q N 0.704 120.272 119.800 -0.386 0.000 2.061 197 Q HA -0.242 4.087 4.340 -0.017 0.000 0.204 197 Q C 2.048 177.896 176.000 -0.253 0.000 0.984 197 Q CA 1.680 57.242 55.803 -0.401 0.000 0.846 197 Q CB -0.819 27.591 28.738 -0.546 0.000 0.902 197 Q HN 0.584 nan 8.270 nan 0.000 0.421 198 N N 0.524 119.084 118.700 -0.232 0.000 2.104 198 N HA -0.185 4.545 4.740 -0.017 0.000 0.190 198 N C 1.484 176.881 175.510 -0.189 0.000 1.024 198 N CA 0.974 53.923 53.050 -0.168 0.000 0.853 198 N CB 0.228 38.627 38.487 -0.147 0.000 1.008 198 N HN 0.170 nan 8.380 nan 0.000 0.424 199 E N 1.156 121.168 120.200 -0.314 0.000 2.038 199 E HA -0.149 4.190 4.350 -0.017 0.000 0.195 199 E C 2.311 178.837 176.600 -0.122 0.000 1.000 199 E CA 0.716 56.954 56.400 -0.270 0.000 0.803 199 E CB -0.470 28.999 29.700 -0.384 0.000 0.750 199 E HN 0.464 nan 8.360 nan 0.000 0.448 200 L N 1.266 122.422 121.223 -0.112 0.000 2.042 200 L HA -0.199 4.131 4.340 -0.017 0.000 0.210 200 L C 2.516 179.399 176.870 0.021 0.000 1.076 200 L CA 1.171 55.998 54.840 -0.022 0.000 0.749 200 L CB -0.582 41.448 42.059 -0.047 0.000 0.893 200 L HN 0.206 nan 8.230 nan 0.000 0.432 201 N N 0.106 118.803 118.700 -0.004 0.000 2.142 201 N HA -0.209 4.520 4.740 -0.017 0.000 0.186 201 N C 1.741 177.287 175.510 0.061 0.000 1.023 201 N CA 1.234 54.320 53.050 0.060 0.000 0.852 201 N CB 0.139 38.655 38.487 0.048 0.000 0.998 201 N HN 0.434 nan 8.380 nan 0.000 0.424 202 E N 0.480 120.691 120.200 0.018 0.000 2.106 202 E HA -0.127 4.213 4.350 -0.017 0.000 0.192 202 E C 1.991 178.610 176.600 0.031 0.000 0.984 202 E CA 1.016 57.429 56.400 0.021 0.000 0.806 202 E CB -0.001 29.695 29.700 -0.006 0.000 0.750 202 E HN 0.620 nan 8.360 nan 0.000 0.458 203 I N -1.824 118.765 120.570 0.032 0.000 3.578 203 I HA 0.062 4.222 4.170 -0.017 0.000 0.295 203 I C 2.095 178.236 176.117 0.040 0.000 1.280 203 I CA 0.382 61.705 61.300 0.038 0.000 1.347 203 I CB -0.058 37.971 38.000 0.047 0.000 1.051 203 I HN -0.035 nan 8.210 nan 0.000 0.460 204 E N 2.523 122.759 120.200 0.061 0.000 2.049 204 E HA -0.289 4.051 4.350 -0.017 0.000 0.198 204 E C 2.319 178.945 176.600 0.042 0.000 1.007 204 E CA 1.972 58.408 56.400 0.060 0.000 0.809 204 E CB -0.113 29.684 29.700 0.161 0.000 0.749 204 E HN 0.626 nan 8.360 nan 0.000 0.450 205 A N 1.109 123.967 122.820 0.063 0.000 1.997 205 A HA -0.227 4.083 4.320 -0.017 0.000 0.221 205 A C 1.670 179.257 177.584 0.005 0.000 1.172 205 A CA 2.079 54.145 52.037 0.048 0.000 0.645 205 A CB -0.433 18.597 19.000 0.050 0.000 0.813 205 A HN 0.331 nan 8.150 nan 0.000 0.454 206 D N -1.014 119.380 120.400 -0.010 0.000 2.349 206 D HA 0.143 4.773 4.640 -0.017 0.000 0.215 206 D C 0.645 176.890 176.300 -0.092 0.000 1.016 206 D CA 0.284 54.256 54.000 -0.048 0.000 0.870 206 D CB -0.015 40.767 40.800 -0.031 0.000 0.917 206 D HN 0.494 nan 8.370 nan 0.000 0.524 207 M N -0.064 119.492 119.600 -0.074 0.000 2.291 207 M HA 0.189 4.659 4.480 -0.017 0.000 0.324 207 M C 0.036 176.281 176.300 -0.091 0.000 1.148 207 M CA -0.639 54.606 55.300 -0.092 0.000 1.104 207 M CB 0.933 33.478 32.600 -0.092 0.000 1.483 207 M HN -0.152 nan 8.290 nan 0.000 0.467 208 Y N 1.222 121.478 120.300 -0.073 0.000 2.683 208 Y HA -0.063 4.478 4.550 -0.016 0.000 0.340 208 Y C 1.062 176.913 175.900 -0.082 0.000 1.245 208 Y CA 0.193 58.256 58.100 -0.061 0.000 1.485 208 Y CB 0.407 38.835 38.460 -0.053 0.000 1.328 208 Y HN 0.470 nan 8.280 nan 0.000 0.603 209 E N 3.916 124.219 120.200 0.172 0.000 2.404 209 E HA 0.080 4.420 4.350 -0.017 0.000 0.261 209 E C -2.354 174.277 176.600 0.052 0.000 1.074 209 E CA -1.842 54.607 56.400 0.082 0.000 0.917 209 E CB 0.063 29.822 29.700 0.098 0.000 0.965 209 E HN 0.314 nan 8.360 nan 0.000 0.433 210 P HA -0.050 nan 4.420 nan 0.000 0.261 210 P C -0.282 176.952 177.300 -0.110 0.000 1.183 210 P CA 0.722 63.850 63.100 0.046 0.000 0.761 210 P CB 0.336 32.133 31.700 0.162 0.000 0.785 211 R N 1.564 121.950 120.500 -0.190 0.000 3.878 211 R HA -0.211 4.119 4.340 -0.017 0.000 0.330 211 R C 0.564 176.770 176.300 -0.156 0.000 1.186 211 R CA 0.470 56.411 56.100 -0.263 0.000 0.885 211 R CB -1.475 28.557 30.300 -0.446 0.000 1.377 211 R HN 0.586 nan 8.270 nan 0.000 0.523 212 Q N -1.002 118.716 119.800 -0.137 0.000 2.350 212 Q HA 0.291 4.621 4.340 -0.017 0.000 0.225 212 Q C 0.746 176.430 176.000 -0.528 0.000 0.878 212 Q CA 0.859 56.554 55.803 -0.180 0.000 0.935 212 Q CB 1.033 29.771 28.738 0.001 0.000 1.099 212 Q HN 0.424 nan 8.270 nan 0.000 0.527 213 A N 2.378 124.818 122.820 -0.633 0.000 2.322 213 A HA 0.500 4.810 4.320 -0.017 0.000 0.269 213 A C -2.180 175.132 177.584 -0.454 0.000 1.094 213 A CA -1.083 50.358 52.037 -0.994 0.000 0.807 213 A CB -0.236 18.455 19.000 -0.515 0.000 1.047 213 A HN -0.071 nan 8.150 nan 0.000 0.487 214 P HA 0.071 nan 4.420 nan 0.000 0.265 214 P C -0.407 176.836 177.300 -0.095 0.000 1.193 214 P CA 0.097 63.101 63.100 -0.160 0.000 0.765 214 P CB 0.094 31.722 31.700 -0.120 0.000 0.823 215 F N 2.955 122.814 119.950 -0.151 0.000 2.593 215 F HA 0.253 4.771 4.527 -0.016 0.000 0.393 215 F C 1.560 177.273 175.800 -0.146 0.000 1.037 215 F CA 2.163 60.093 58.000 -0.117 0.000 1.195 215 F CB -0.417 38.536 39.000 -0.079 0.000 1.034 215 F HN 0.639 nan 8.300 nan 0.000 0.552 216 G N 4.882 113.268 108.800 -0.690 0.000 2.316 216 G HA2 -0.191 3.759 3.960 -0.017 0.000 0.203 216 G HA3 -0.191 3.759 3.960 -0.017 0.000 0.203 216 G C 0.342 174.883 174.900 -0.598 0.000 0.999 216 G CA -0.360 44.379 45.100 -0.601 0.000 0.649 216 G HN 0.672 nan 8.290 nan 0.000 0.489 217 R N 0.843 121.021 120.500 -0.536 0.000 2.536 217 R HA 0.718 5.048 4.340 -0.017 0.000 0.279 217 R C 0.357 176.528 176.300 -0.214 0.000 1.001 217 R CA 0.085 55.869 56.100 -0.526 0.000 1.027 217 R CB 1.459 31.553 30.300 -0.343 0.000 1.096 217 R HN 0.444 nan 8.270 nan 0.000 0.502 218 A N 2.108 124.877 122.820 -0.084 0.000 2.366 218 A HA 0.219 4.528 4.320 -0.017 0.000 0.272 218 A C -0.464 176.964 177.584 -0.261 0.000 1.135 218 A CA -0.555 51.273 52.037 -0.348 0.000 0.804 218 A CB 0.171 18.600 19.000 -0.952 0.000 1.064 218 A HN 0.785 nan 8.150 nan 0.000 0.499 219 D N 1.427 121.684 120.400 -0.237 0.000 2.616 219 D HA 0.319 4.949 4.640 -0.017 0.000 0.260 219 D C 0.723 176.848 176.300 -0.291 0.000 1.158 219 D CA -0.601 53.318 54.000 -0.135 0.000 1.085 219 D CB 0.430 41.223 40.800 -0.012 0.000 1.222 219 D HN 0.321 nan 8.370 nan 0.000 0.626 220 K N -0.660 119.526 120.400 -0.357 0.000 2.063 220 K HA -0.118 4.192 4.320 -0.017 0.000 0.208 220 K C 1.980 177.928 176.600 -1.086 0.000 1.048 220 K CA 1.544 57.374 56.287 -0.762 0.000 0.928 220 K CB -0.422 31.527 32.500 -0.919 0.000 0.713 220 K HN 0.480 nan 8.250 nan 0.000 0.442 221 A N 1.394 123.829 122.820 -0.642 0.000 1.972 221 A HA -0.118 4.192 4.320 -0.017 0.000 0.219 221 A C 2.326 179.926 177.584 0.027 0.000 1.169 221 A CA 1.788 53.750 52.037 -0.125 0.000 0.635 221 A CB -0.559 18.584 19.000 0.239 0.000 0.810 221 A HN 0.349 nan 8.150 nan 0.000 0.446 222 A N 0.270 123.052 122.820 -0.063 0.000 1.898 222 A HA -0.190 4.120 4.320 -0.017 0.000 0.216 222 A C 2.097 179.858 177.584 0.295 0.000 1.181 222 A CA 1.667 53.771 52.037 0.112 0.000 0.620 222 A CB -0.633 18.161 19.000 -0.343 0.000 0.819 222 A HN 0.606 nan 8.150 nan 0.000 0.442 223 N N -0.495 118.224 118.700 0.033 0.000 2.025 223 N HA -0.202 4.527 4.740 -0.017 0.000 0.194 223 N C 1.719 177.397 175.510 0.280 0.000 1.044 223 N CA 1.982 55.152 53.050 0.200 0.000 0.851 223 N CB -0.392 38.069 38.487 -0.043 0.000 1.036 223 N HN 0.624 nan 8.380 nan 0.000 0.422 224 W N 1.133 122.577 121.300 0.240 0.000 2.342 224 W HA -0.110 4.539 4.660 -0.018 0.000 0.297 224 W C 2.307 178.953 176.519 0.212 0.000 1.213 224 W CA 0.038 57.558 57.345 0.292 0.000 1.251 224 W CB -1.340 28.323 29.460 0.339 0.000 1.136 224 W HN 0.175 nan 8.180 nan 0.000 0.526 225 L N 0.246 121.698 121.223 0.382 0.000 2.056 225 L HA -0.156 4.174 4.340 -0.017 0.000 0.207 225 L C 2.357 179.234 176.870 0.011 0.000 1.078 225 L CA 1.531 56.470 54.840 0.164 0.000 0.749 225 L CB -1.431 40.655 42.059 0.046 0.000 0.901 225 L HN -0.094 nan 8.230 nan 0.000 0.433 226 L N -0.336 120.946 121.223 0.098 0.000 2.046 226 L HA -0.179 4.150 4.340 -0.017 0.000 0.208 226 L C 2.640 179.442 176.870 -0.112 0.000 1.077 226 L CA 1.705 56.516 54.840 -0.048 0.000 0.747 226 L CB -0.732 41.416 42.059 0.147 0.000 0.896 226 L HN 0.259 nan 8.230 nan 0.000 0.432 227 R N -0.586 119.881 120.500 -0.056 0.000 2.096 227 R HA -0.072 4.258 4.340 -0.017 0.000 0.235 227 R C 2.218 178.473 176.300 -0.076 0.000 1.127 227 R CA 1.205 57.165 56.100 -0.234 0.000 0.968 227 R CB -0.635 29.412 30.300 -0.422 0.000 0.861 227 R HN 0.512 nan 8.270 nan 0.000 0.440 228 A N 1.360 124.263 122.820 0.137 0.000 1.933 228 A HA -0.192 4.118 4.320 -0.017 0.000 0.218 228 A C 2.158 179.847 177.584 0.177 0.000 1.175 228 A CA 1.323 53.528 52.037 0.280 0.000 0.628 228 A CB -0.455 18.707 19.000 0.271 0.000 0.814 228 A HN 0.238 nan 8.150 nan 0.000 0.444 229 R N -0.405 120.103 120.500 0.014 0.000 2.066 229 R HA -0.046 4.284 4.340 -0.017 0.000 0.232 229 R C 2.013 178.354 176.300 0.067 0.000 1.131 229 R CA 1.441 57.512 56.100 -0.049 0.000 0.955 229 R CB -0.432 29.657 30.300 -0.352 0.000 0.851 229 R HN 0.486 nan 8.270 nan 0.000 0.432 230 L N -0.069 121.174 121.223 0.034 0.000 1.971 230 L HA -0.253 4.076 4.340 -0.017 0.000 0.215 230 L C 2.448 179.498 176.870 0.299 0.000 1.072 230 L CA 1.660 56.635 54.840 0.224 0.000 0.758 230 L CB -0.715 41.298 42.059 -0.077 0.000 0.889 230 L HN 0.222 nan 8.230 nan 0.000 0.433 231 Y N -0.717 119.716 120.300 0.223 0.000 2.207 231 Y HA -0.293 4.247 4.550 -0.017 0.000 0.287 231 Y C 2.294 178.226 175.900 0.053 0.000 1.156 231 Y CA 1.363 59.569 58.100 0.178 0.000 1.182 231 Y CB -0.652 37.893 38.460 0.142 0.000 0.979 231 Y HN 0.097 nan 8.280 nan 0.000 0.521 232 L N 0.397 121.773 121.223 0.256 0.000 2.083 232 L HA -0.197 4.132 4.340 -0.017 0.000 0.209 232 L C 1.540 178.441 176.870 0.052 0.000 1.083 232 L CA 1.933 56.898 54.840 0.208 0.000 0.752 232 L CB -0.561 41.649 42.059 0.251 0.000 0.899 232 L HN 0.177 nan 8.230 nan 0.000 0.433 233 N N -0.629 118.054 118.700 -0.028 0.000 2.270 233 N HA 0.125 4.855 4.740 -0.017 0.000 0.198 233 N C 1.640 176.807 175.510 -0.572 0.000 1.117 233 N CA 0.711 53.559 53.050 -0.336 0.000 0.845 233 N CB 0.304 38.499 38.487 -0.486 0.000 0.980 233 N HN 0.430 nan 8.380 nan 0.000 0.486 234 A N 0.916 123.572 122.820 -0.274 0.000 1.986 234 A HA -0.110 4.200 4.320 -0.017 0.000 0.220 234 A C 2.295 179.638 177.584 -0.402 0.000 1.171 234 A CA 1.959 53.766 52.037 -0.384 0.000 0.640 234 A CB -0.959 17.896 19.000 -0.242 0.000 0.811 234 A HN 0.333 nan 8.150 nan 0.000 0.451 235 G N -0.771 107.823 108.800 -0.344 0.000 2.418 235 G HA2 -0.091 3.859 3.960 -0.017 0.000 0.217 235 G HA3 -0.091 3.859 3.960 -0.017 0.000 0.217 235 G C 1.492 176.272 174.900 -0.199 0.000 1.158 235 G CA 1.197 46.153 45.100 -0.241 0.000 0.771 235 G HN 0.338 nan 8.290 nan 0.000 0.545 236 V N 0.085 119.829 119.914 -0.284 0.000 2.307 236 V HA -0.132 3.978 4.120 -0.017 0.000 0.245 236 V C 2.445 178.502 176.094 -0.062 0.000 1.045 236 V CA 1.385 63.563 62.300 -0.202 0.000 1.024 236 V CB -0.647 30.993 31.823 -0.305 0.000 0.651 236 V HN 0.445 nan 8.190 nan 0.000 0.449 237 Y N 0.874 121.145 120.300 -0.048 0.000 2.420 237 Y HA -0.004 4.536 4.550 -0.017 0.000 0.292 237 Y C 2.567 178.403 175.900 -0.107 0.000 1.119 237 Y CA 1.083 59.156 58.100 -0.044 0.000 1.229 237 Y CB -1.132 37.338 38.460 0.017 0.000 1.026 237 Y HN 0.490 nan 8.280 nan 0.000 0.554 238 T N -5.346 109.152 114.554 -0.093 0.000 3.004 238 T HA 0.467 4.807 4.350 -0.017 0.000 0.266 238 T C 1.741 176.390 174.700 -0.085 0.000 0.986 238 T CA 0.465 62.492 62.100 -0.122 0.000 0.902 238 T CB 0.197 68.895 68.868 -0.284 0.000 1.118 238 T HN 0.383 nan 8.240 nan 0.000 0.522 239 G N 0.956 109.706 108.800 -0.084 0.000 2.225 239 G HA2 -0.207 3.743 3.960 -0.017 0.000 0.254 239 G HA3 -0.207 3.743 3.960 -0.017 0.000 0.254 239 G C -0.059 174.797 174.900 -0.073 0.000 0.988 239 G CA 0.130 45.197 45.100 -0.056 0.000 0.625 239 G HN 0.679 nan 8.290 nan 0.000 0.527 240 Q N 1.565 121.296 119.800 -0.114 0.000 2.327 240 Q HA 0.490 4.820 4.340 -0.017 0.000 0.270 240 Q C 0.641 176.537 176.000 -0.174 0.000 1.022 240 Q CA 0.377 56.114 55.803 -0.110 0.000 0.773 240 Q CB 1.591 30.282 28.738 -0.080 0.000 1.251 240 Q HN 0.594 nan 8.270 nan 0.000 0.457 241 T N -0.860 113.579 114.554 -0.191 0.000 2.766 241 T HA 0.263 4.603 4.350 -0.017 0.000 0.295 241 T C 0.218 174.734 174.700 -0.307 0.000 1.024 241 T CA -0.321 61.557 62.100 -0.370 0.000 1.018 241 T CB 0.868 69.458 68.868 -0.465 0.000 1.002 241 T HN 0.405 nan 8.240 nan 0.000 0.532 242 D N -0.189 119.956 120.400 -0.427 0.000 3.453 242 D HA 0.150 4.779 4.640 -0.017 0.000 0.312 242 D C -0.099 176.095 176.300 -0.176 0.000 1.349 242 D CA -0.483 53.408 54.000 -0.183 0.000 0.739 242 D CB -0.395 40.419 40.800 0.023 0.000 1.312 242 D HN 0.543 nan 8.370 nan 0.000 0.628 243 Y N 0.584 120.902 120.300 0.030 0.000 2.315 243 Y HA -0.054 4.486 4.550 -0.017 0.000 0.288 243 Y C 2.454 178.359 175.900 0.008 0.000 1.154 243 Y CA 1.324 59.446 58.100 0.037 0.000 1.229 243 Y CB -0.484 37.993 38.460 0.028 0.000 0.980 243 Y HN 0.327 nan 8.280 nan 0.000 0.540 244 A N 0.060 122.934 122.820 0.090 0.000 1.933 244 A HA -0.155 4.155 4.320 -0.017 0.000 0.218 244 A C 2.287 179.839 177.584 -0.054 0.000 1.175 244 A CA 1.459 53.506 52.037 0.018 0.000 0.628 244 A CB -0.294 18.698 19.000 -0.013 0.000 0.814 244 A HN 0.142 nan 8.150 nan 0.000 0.444 245 K N -0.211 120.087 120.400 -0.170 0.000 2.103 245 K HA 0.084 4.394 4.320 -0.017 0.000 0.204 245 K C 2.235 178.781 176.600 -0.090 0.000 1.052 245 K CA 1.172 57.229 56.287 -0.383 0.000 0.945 245 K CB -0.701 31.021 32.500 -1.297 0.000 0.722 245 K HN 0.434 nan 8.250 nan 0.000 0.443 246 A N 1.457 124.325 122.820 0.080 0.000 1.933 246 A HA -0.207 4.103 4.320 -0.017 0.000 0.218 246 A C 2.182 179.890 177.584 0.206 0.000 1.175 246 A CA 1.855 54.056 52.037 0.274 0.000 0.628 246 A CB -0.385 18.806 19.000 0.318 0.000 0.814 246 A HN 0.478 nan 8.150 nan 0.000 0.444 247 E N -0.074 120.206 120.200 0.134 0.000 2.047 247 E HA -0.255 4.085 4.350 -0.017 0.000 0.191 247 E C 2.025 178.632 176.600 0.011 0.000 0.987 247 E CA 1.358 57.805 56.400 0.078 0.000 0.799 247 E CB -0.260 29.474 29.700 0.058 0.000 0.752 247 E HN 0.740 nan 8.360 nan 0.000 0.449 248 E N -0.574 119.601 120.200 -0.041 0.000 2.038 248 E HA -0.246 4.093 4.350 -0.017 0.000 0.195 248 E C 1.900 178.345 176.600 -0.258 0.000 1.000 248 E CA 1.517 57.811 56.400 -0.177 0.000 0.803 248 E CB -0.301 29.243 29.700 -0.259 0.000 0.750 248 E HN 0.414 nan 8.360 nan 0.000 0.448 249 Y N 0.065 120.346 120.300 -0.032 0.000 2.352 249 Y HA -0.059 4.481 4.550 -0.017 0.000 0.292 249 Y C 2.272 178.187 175.900 0.026 0.000 1.136 249 Y CA 1.001 59.103 58.100 0.004 0.000 1.227 249 Y CB -0.247 38.321 38.460 0.180 0.000 0.991 249 Y HN 0.221 nan 8.280 nan 0.000 0.545 250 A N -1.101 121.803 122.820 0.140 0.000 1.930 250 A HA -0.144 4.166 4.320 -0.017 0.000 0.217 250 A C 2.404 179.973 177.584 -0.026 0.000 1.175 250 A CA 1.795 53.881 52.037 0.081 0.000 0.627 250 A CB -0.849 18.196 19.000 0.076 0.000 0.815 250 A HN 0.331 nan 8.150 nan 0.000 0.443 251 S N -0.226 115.429 115.700 -0.076 0.000 2.383 251 S HA -0.128 4.332 4.470 -0.017 0.000 0.227 251 S C 1.920 176.431 174.600 -0.149 0.000 1.026 251 S CA 1.563 59.691 58.200 -0.120 0.000 0.981 251 S CB -0.193 62.934 63.200 -0.122 0.000 0.818 251 S HN 0.629 nan 8.310 nan 0.000 0.472 252 K N 0.682 120.938 120.400 -0.240 0.000 2.057 252 K HA -0.042 4.268 4.320 -0.017 0.000 0.207 252 K C 2.031 178.570 176.600 -0.102 0.000 1.049 252 K CA 1.213 57.254 56.287 -0.410 0.000 0.931 252 K CB -0.383 31.550 32.500 -0.944 0.000 0.714 252 K HN 0.159 nan 8.250 nan 0.000 0.440 253 V N 1.862 121.846 119.914 0.116 0.000 2.261 253 V HA -0.249 3.860 4.120 -0.017 0.000 0.246 253 V C 2.205 178.404 176.094 0.175 0.000 1.047 253 V CA 1.700 64.183 62.300 0.306 0.000 1.015 253 V CB -0.404 31.567 31.823 0.247 0.000 0.642 253 V HN 0.270 nan 8.190 nan 0.000 0.446 254 I N 0.934 121.509 120.570 0.009 0.000 2.264 254 I HA -0.183 3.977 4.170 -0.017 0.000 0.248 254 I C 2.296 178.432 176.117 0.031 0.000 1.111 254 I CA 1.733 62.989 61.300 -0.073 0.000 1.382 254 I CB -0.660 37.159 38.000 -0.302 0.000 1.060 254 I HN 0.434 nan 8.210 nan 0.000 0.418 255 G N 0.170 108.982 108.800 0.020 0.000 2.920 255 G HA2 -0.025 3.925 3.960 -0.017 0.000 0.208 255 G HA3 -0.025 3.925 3.960 -0.017 0.000 0.208 255 G C 0.778 175.738 174.900 0.101 0.000 1.159 255 G CA 0.464 45.585 45.100 0.035 0.000 0.784 255 G HN 0.467 nan 8.290 nan 0.000 0.535 256 S N -0.705 115.112 115.700 0.194 0.000 2.646 256 S HA 0.619 5.079 4.470 -0.017 0.000 0.273 256 S C 1.802 176.516 174.600 0.189 0.000 1.168 256 S CA 0.233 58.592 58.200 0.266 0.000 1.013 256 S CB 1.279 64.762 63.200 0.470 0.000 1.098 256 S HN 0.336 nan 8.310 nan 0.000 0.544 257 A N -0.878 122.013 122.820 0.119 0.000 2.121 257 A HA 0.168 4.477 4.320 -0.017 0.000 0.218 257 A C 0.390 177.965 177.584 -0.014 0.000 1.154 257 A CA 0.517 52.556 52.037 0.004 0.000 0.679 257 A CB -1.088 17.853 19.000 -0.099 0.000 0.795 257 A HN 0.699 nan 8.150 nan 0.000 0.458 258 Y N 0.646 121.017 120.300 0.119 0.000 2.578 258 Y HA 0.287 4.826 4.550 -0.018 0.000 0.339 258 Y C 0.719 176.695 175.900 0.126 0.000 1.231 258 Y CA 0.643 58.817 58.100 0.123 0.000 1.461 258 Y CB 0.566 39.115 38.460 0.149 0.000 1.323 258 Y HN 0.072 nan 8.280 nan 0.000 0.590 259 K N 2.271 122.843 120.400 0.286 0.000 2.509 259 K HA 0.448 4.758 4.320 -0.017 0.000 0.266 259 K C -1.252 175.468 176.600 0.199 0.000 0.987 259 K CA -0.945 55.470 56.287 0.214 0.000 0.868 259 K CB 1.986 34.565 32.500 0.131 0.000 1.421 259 K HN 0.532 nan 8.250 nan 0.000 0.444 260 L N 0.982 122.305 121.223 0.166 0.000 2.380 260 L HA 0.225 4.554 4.340 -0.017 0.000 0.273 260 L C 0.712 177.624 176.870 0.069 0.000 1.138 260 L CA -0.712 54.198 54.840 0.117 0.000 0.832 260 L CB 0.890 42.990 42.059 0.068 0.000 1.124 260 L HN 0.561 nan 8.230 nan 0.000 0.454 261 C N 2.606 121.935 119.300 0.048 0.000 2.648 261 C HA 0.086 4.536 4.460 -0.017 0.000 0.419 261 C C 1.989 176.993 174.990 0.023 0.000 1.352 261 C CA 0.018 59.045 59.018 0.015 0.000 1.816 261 C CB 0.254 27.973 27.740 -0.035 0.000 2.598 261 C HN 1.000 nan 8.230 nan 0.000 0.598 262 T N 1.346 115.910 114.554 0.017 0.000 3.035 262 T HA -0.050 4.290 4.350 -0.017 0.000 0.268 262 T C 0.615 175.335 174.700 0.033 0.000 1.109 262 T CA 0.847 62.959 62.100 0.020 0.000 1.119 262 T CB -0.271 68.604 68.868 0.011 0.000 0.900 262 T HN 0.766 nan 8.240 nan 0.000 0.503 263 N N 0.188 118.907 118.700 0.032 0.000 2.626 263 N HA 0.153 4.882 4.740 -0.017 0.000 0.249 263 N C 0.091 175.645 175.510 0.073 0.000 1.021 263 N CA -0.691 52.391 53.050 0.053 0.000 0.886 263 N CB 0.955 39.458 38.487 0.026 0.000 1.149 263 N HN 0.243 nan 8.380 nan 0.000 0.517 264 Y N 3.714 124.015 120.300 0.002 0.000 2.062 264 Y HA -0.388 4.149 4.550 -0.023 0.000 0.276 264 Y C 2.378 178.318 175.900 0.066 0.000 1.189 264 Y CA 2.993 61.111 58.100 0.030 0.000 1.130 264 Y CB -0.191 38.306 38.460 0.062 0.000 0.959 264 Y HN 0.649 nan 8.280 nan 0.000 0.499 265 S N -0.280 115.517 115.700 0.161 0.000 2.387 265 S HA -0.302 4.157 4.470 -0.017 0.000 0.230 265 S C 1.687 176.268 174.600 -0.032 0.000 1.035 265 S CA 1.675 59.932 58.200 0.095 0.000 1.014 265 S CB -0.795 62.480 63.200 0.125 0.000 0.836 265 S HN 0.723 nan 8.310 nan 0.000 0.466 266 E N 1.175 121.332 120.200 -0.072 0.000 2.267 266 E HA -0.053 4.287 4.350 -0.017 0.000 0.197 266 E C 1.842 178.295 176.600 -0.245 0.000 0.998 266 E CA 1.088 57.424 56.400 -0.107 0.000 0.830 266 E CB -0.466 29.190 29.700 -0.073 0.000 0.751 266 E HN 0.583 nan 8.360 nan 0.000 0.491 267 L N -0.413 120.510 121.223 -0.501 0.000 2.362 267 L HA -0.103 4.227 4.340 -0.017 0.000 0.219 267 L C 0.812 177.008 176.870 -1.124 0.000 1.134 267 L CA 0.686 54.996 54.840 -0.883 0.000 0.807 267 L CB 0.051 41.271 42.059 -1.398 0.000 0.927 267 L HN 0.116 nan 8.230 nan 0.000 0.447 268 F N -1.389 118.379 119.950 -0.303 0.000 2.850 268 F HA 0.357 4.871 4.527 -0.023 0.000 0.329 268 F C 0.401 176.160 175.800 -0.067 0.000 1.182 268 F CA -0.281 57.527 58.000 -0.320 0.000 1.270 268 F CB -0.167 38.365 39.000 -0.780 0.000 0.979 268 F HN -0.125 nan 8.300 nan 0.000 0.506 269 M N -0.626 118.999 119.600 0.043 0.000 2.706 269 M HA 0.541 5.010 4.480 -0.017 0.000 0.304 269 M C 1.498 177.850 176.300 0.087 0.000 1.217 269 M CA -0.604 54.752 55.300 0.092 0.000 0.922 269 M CB 1.578 34.217 32.600 0.064 0.000 1.637 269 M HN 0.082 nan 8.290 nan 0.000 0.492 270 A N 0.462 123.333 122.820 0.084 0.000 2.024 270 A HA -0.158 4.152 4.320 -0.017 0.000 0.220 270 A C 1.047 178.655 177.584 0.041 0.000 1.164 270 A CA 2.052 54.123 52.037 0.058 0.000 0.643 270 A CB -0.756 18.261 19.000 0.027 0.000 0.806 270 A HN 0.892 nan 8.150 nan 0.000 0.451 271 D N -0.308 120.108 120.400 0.027 0.000 2.491 271 D HA -0.025 4.605 4.640 -0.017 0.000 0.228 271 D C 0.391 176.678 176.300 -0.023 0.000 1.183 271 D CA 0.160 54.160 54.000 0.001 0.000 0.827 271 D CB -0.982 39.815 40.800 -0.005 0.000 0.989 271 D HN 0.487 nan 8.370 nan 0.000 0.494 272 N N 0.941 119.639 118.700 -0.003 0.000 2.571 272 N HA -0.159 4.570 4.740 -0.017 0.000 0.189 272 N C 0.243 175.739 175.510 -0.023 0.000 1.154 272 N CA 0.587 53.623 53.050 -0.022 0.000 0.907 272 N CB -0.254 38.224 38.487 -0.015 0.000 0.977 272 N HN 0.265 nan 8.380 nan 0.000 0.449 273 D N -1.099 119.280 120.400 -0.034 0.000 2.431 273 D HA 0.069 4.699 4.640 -0.017 0.000 0.213 273 D C -0.194 175.959 176.300 -0.246 0.000 1.130 273 D CA -0.183 53.739 54.000 -0.130 0.000 0.834 273 D CB -0.234 40.647 40.800 0.135 0.000 0.985 273 D HN 0.392 nan 8.370 nan 0.000 0.504 274 E N -0.141 119.954 120.200 -0.175 0.000 3.918 274 E HA 0.154 4.494 4.350 -0.017 0.000 0.183 274 E C -0.902 175.624 176.600 -0.123 0.000 1.021 274 E CA -0.362 55.949 56.400 -0.148 0.000 1.431 274 E CB 0.236 29.887 29.700 -0.083 0.000 1.140 274 E HN -0.032 nan 8.360 nan 0.000 0.435 275 N N 1.418 120.027 118.700 -0.151 0.000 2.571 275 N HA 0.032 4.762 4.740 -0.017 0.000 0.286 275 N C 0.354 175.791 175.510 -0.122 0.000 1.138 275 N CA -0.120 52.864 53.050 -0.109 0.000 0.859 275 N CB 1.652 40.091 38.487 -0.081 0.000 1.414 275 N HN -0.022 nan 8.380 nan 0.000 0.529 276 E N 2.912 123.049 120.200 -0.104 0.000 2.130 276 E HA -0.202 4.138 4.350 -0.017 0.000 0.196 276 E C 1.121 177.686 176.600 -0.058 0.000 0.998 276 E CA 1.624 57.970 56.400 -0.091 0.000 0.806 276 E CB 0.038 29.697 29.700 -0.069 0.000 0.738 276 E HN 0.638 nan 8.360 nan 0.000 0.459 277 N N -0.381 118.290 118.700 -0.048 0.000 2.104 277 N HA -0.134 4.596 4.740 -0.017 0.000 0.190 277 N C 1.438 176.929 175.510 -0.032 0.000 1.024 277 N CA 1.892 54.924 53.050 -0.030 0.000 0.853 277 N CB -0.445 38.024 38.487 -0.029 0.000 1.008 277 N HN 0.272 nan 8.380 nan 0.000 0.424 278 A N 0.004 122.788 122.820 -0.059 0.000 1.903 278 A HA 0.076 4.386 4.320 -0.017 0.000 0.213 278 A C 2.261 179.835 177.584 -0.016 0.000 1.185 278 A CA 0.868 52.862 52.037 -0.073 0.000 0.628 278 A CB -0.381 18.550 19.000 -0.115 0.000 0.830 278 A HN 0.316 nan 8.150 nan 0.000 0.446 279 M N 0.370 119.944 119.600 -0.043 0.000 2.213 279 M HA -0.225 4.245 4.480 -0.017 0.000 0.263 279 M C 2.323 178.703 176.300 0.134 0.000 1.062 279 M CA 1.764 57.061 55.300 -0.005 0.000 1.105 279 M CB -0.434 31.996 32.600 -0.284 0.000 1.385 279 M HN 0.711 nan 8.290 nan 0.000 0.417 280 Q N 0.303 120.152 119.800 0.081 0.000 2.439 280 Q HA -0.188 4.141 4.340 -0.017 0.000 0.211 280 Q C 1.527 177.714 176.000 0.311 0.000 0.978 280 Q CA 1.478 57.358 55.803 0.128 0.000 0.897 280 Q CB -0.241 28.533 28.738 0.060 0.000 0.956 280 Q HN 0.639 nan 8.270 nan 0.000 0.483 281 E N 0.749 121.103 120.200 0.256 0.000 2.290 281 E HA 0.137 4.477 4.350 -0.017 0.000 0.197 281 E C 0.079 176.812 176.600 0.222 0.000 0.948 281 E CA -0.223 56.326 56.400 0.249 0.000 0.895 281 E CB 0.441 30.212 29.700 0.119 0.000 0.865 281 E HN 0.375 nan 8.360 nan 0.000 0.486 282 I N 2.792 123.508 120.570 0.244 0.000 2.372 282 I HA 0.011 4.171 4.170 -0.017 0.000 0.298 282 I C 1.021 177.266 176.117 0.213 0.000 1.137 282 I CA 0.006 61.440 61.300 0.224 0.000 1.314 282 I CB 0.517 38.684 38.000 0.279 0.000 1.444 282 I HN 0.205 nan 8.210 nan 0.000 0.541 283 I N 5.582 126.123 120.570 -0.048 0.000 2.439 283 I HA -0.111 4.049 4.170 -0.017 0.000 0.251 283 I C 0.465 176.557 176.117 -0.043 0.000 1.139 283 I CA 1.153 62.282 61.300 -0.285 0.000 1.438 283 I CB 0.103 37.871 38.000 -0.387 0.000 1.085 283 I HN 0.431 nan 8.210 nan 0.000 0.427 284 L N 2.449 123.681 121.223 0.016 0.000 2.555 284 L HA 0.513 4.843 4.340 -0.017 0.000 0.264 284 L C -2.954 173.879 176.870 -0.061 0.000 0.972 284 L CA -1.656 53.111 54.840 -0.122 0.000 0.876 284 L CB 1.706 43.549 42.059 -0.361 0.000 1.216 284 L HN -0.261 nan 8.230 nan 0.000 0.415 285 P HA 0.471 nan 4.420 nan 0.000 0.287 285 P C -0.871 176.367 177.300 -0.102 0.000 1.279 285 P CA -0.530 62.489 63.100 -0.134 0.000 0.867 285 P CB 2.219 33.709 31.700 -0.350 0.000 1.127 286 I N 2.394 122.962 120.570 -0.003 0.000 2.371 286 I HA 0.252 4.412 4.170 -0.017 0.000 0.282 286 I C 0.724 176.831 176.117 -0.017 0.000 1.031 286 I CA -0.960 60.345 61.300 0.008 0.000 1.180 286 I CB 0.713 38.745 38.000 0.054 0.000 1.336 286 I HN 0.094 nan 8.210 nan 0.000 0.467 287 R N 5.415 125.888 120.500 -0.045 0.000 2.583 287 R HA 0.154 4.484 4.340 -0.017 0.000 0.274 287 R C -0.329 175.961 176.300 -0.016 0.000 0.998 287 R CA 0.167 56.255 56.100 -0.020 0.000 1.081 287 R CB 0.199 30.476 30.300 -0.039 0.000 0.940 287 R HN 0.523 nan 8.270 nan 0.000 0.413 288 Q N 1.428 121.228 119.800 -0.001 0.000 2.315 288 Q HA 0.342 4.672 4.340 -0.017 0.000 0.273 288 Q C -1.324 174.671 176.000 -0.008 0.000 1.053 288 Q CA -0.639 55.152 55.803 -0.020 0.000 0.817 288 Q CB 3.229 31.950 28.738 -0.028 0.000 1.326 288 Q HN 0.573 nan 8.270 nan 0.000 0.423 289 D N -0.808 119.574 120.400 -0.031 0.000 2.934 289 D HA 0.439 5.069 4.640 -0.017 0.000 0.230 289 D C 0.851 177.126 176.300 -0.042 0.000 1.204 289 D CA -0.351 53.636 54.000 -0.023 0.000 0.873 289 D CB 1.443 42.228 40.800 -0.026 0.000 1.645 289 D HN 0.553 nan 8.370 nan 0.000 0.502 290 G N 1.485 110.286 108.800 0.002 0.000 2.462 290 G HA2 -0.174 3.776 3.960 -0.017 0.000 0.220 290 G HA3 -0.174 3.776 3.960 -0.017 0.000 0.220 290 G C 1.233 176.089 174.900 -0.073 0.000 1.121 290 G CA 1.550 46.668 45.100 0.029 0.000 0.758 290 G HN 0.590 nan 8.290 nan 0.000 0.559 291 V N -2.971 116.907 119.914 -0.059 0.000 3.151 291 V HA 0.375 4.485 4.120 -0.017 0.000 0.241 291 V C 2.167 178.185 176.094 -0.128 0.000 1.173 291 V CA 1.213 63.460 62.300 -0.089 0.000 1.154 291 V CB -0.057 31.766 31.823 -0.001 0.000 0.898 291 V HN 0.207 nan 8.190 nan 0.000 0.473 292 K N 1.034 121.377 120.400 -0.096 0.000 2.168 292 K HA 0.221 4.530 4.320 -0.017 0.000 0.201 292 K C 0.434 176.965 176.600 -0.115 0.000 1.049 292 K CA 1.216 57.447 56.287 -0.093 0.000 0.974 292 K CB 0.099 32.565 32.500 -0.057 0.000 0.792 292 K HN 0.446 nan 8.250 nan 0.000 0.463 293 T N 2.831 117.319 114.554 -0.111 0.000 3.154 293 T HA 0.320 4.660 4.350 -0.017 0.000 0.381 293 T C -0.583 174.029 174.700 -0.147 0.000 1.368 293 T CA -0.524 61.510 62.100 -0.111 0.000 1.155 293 T CB 0.524 69.351 68.868 -0.069 0.000 1.120 293 T HN 0.039 nan 8.240 nan 0.000 0.570 294 R N 2.315 122.679 120.500 -0.225 0.000 2.598 294 R HA 0.639 4.969 4.340 -0.017 0.000 0.279 294 R C -0.093 176.076 176.300 -0.218 0.000 0.984 294 R CA -0.829 55.088 56.100 -0.305 0.000 0.999 294 R CB 1.278 31.193 30.300 -0.643 0.000 1.114 294 R HN 0.525 nan 8.270 nan 0.000 0.493 295 N N 1.148 119.749 118.700 -0.165 0.000 2.697 295 N HA 0.046 4.775 4.740 -0.017 0.000 0.271 295 N C -0.310 175.220 175.510 0.033 0.000 1.149 295 N CA -0.251 52.758 53.050 -0.067 0.000 0.939 295 N CB 0.755 39.225 38.487 -0.029 0.000 1.534 295 N HN 0.549 nan 8.380 nan 0.000 0.556 296 Y N 1.959 122.354 120.300 0.159 0.000 2.298 296 Y HA -0.068 4.471 4.550 -0.017 0.000 0.287 296 Y C 2.228 178.300 175.900 0.288 0.000 1.164 296 Y CA 1.716 60.016 58.100 0.333 0.000 1.229 296 Y CB 0.289 38.910 38.460 0.268 0.000 0.977 296 Y HN 0.684 nan 8.280 nan 0.000 0.538 297 G N -0.907 108.012 108.800 0.200 0.000 3.371 297 G HA2 0.360 4.310 3.960 -0.017 0.000 0.248 297 G HA3 0.360 4.310 3.960 -0.017 0.000 0.248 297 G C 0.798 175.693 174.900 -0.007 0.000 1.161 297 G CA 0.377 45.443 45.100 -0.056 0.000 0.796 297 G HN 0.439 nan 8.290 nan 0.000 0.539 298 G N 0.422 109.230 108.800 0.012 0.000 3.075 298 G HA2 0.335 4.285 3.960 -0.017 0.000 0.156 298 G HA3 0.335 4.285 3.960 -0.017 0.000 0.156 298 G C 1.622 176.392 174.900 -0.218 0.000 1.403 298 G CA 0.774 45.799 45.100 -0.125 0.000 1.033 298 G HN 0.397 nan 8.290 nan 0.000 0.589 299 S N -0.832 114.722 115.700 -0.243 0.000 2.447 299 S HA -0.097 4.363 4.470 -0.017 0.000 0.233 299 S C 2.055 176.539 174.600 -0.194 0.000 1.006 299 S CA 2.061 60.097 58.200 -0.274 0.000 0.957 299 S CB -0.627 62.491 63.200 -0.137 0.000 0.773 299 S HN 0.377 nan 8.310 nan 0.000 0.507 300 T N 1.128 115.621 114.554 -0.102 0.000 2.720 300 T HA -0.109 4.231 4.350 -0.017 0.000 0.268 300 T C 1.368 175.898 174.700 -0.283 0.000 1.037 300 T CA 1.607 63.635 62.100 -0.120 0.000 1.144 300 T CB -0.614 68.289 68.868 0.059 0.000 0.864 300 T HN 0.565 nan 8.240 nan 0.000 0.444 301 Y N 1.721 121.853 120.300 -0.281 0.000 2.165 301 Y HA -0.077 4.464 4.550 -0.016 0.000 0.286 301 Y C 1.941 177.621 175.900 -0.367 0.000 1.155 301 Y CA 1.086 59.021 58.100 -0.274 0.000 1.164 301 Y CB -0.497 37.919 38.460 -0.075 0.000 0.978 301 Y HN 0.161 nan 8.280 nan 0.000 0.513 302 L N -1.761 119.221 121.223 -0.401 0.000 2.240 302 L HA -0.117 4.213 4.340 -0.017 0.000 0.211 302 L C 2.013 178.710 176.870 -0.288 0.000 1.106 302 L CA 0.508 55.018 54.840 -0.549 0.000 0.793 302 L CB -0.427 40.936 42.059 -1.160 0.000 0.927 302 L HN 0.074 nan 8.230 nan 0.000 0.446 303 V N -1.761 117.996 119.914 -0.261 0.000 2.391 303 V HA -0.148 3.962 4.120 -0.017 0.000 0.237 303 V C 2.417 178.329 176.094 -0.304 0.000 1.046 303 V CA 1.095 63.302 62.300 -0.155 0.000 1.053 303 V CB 0.008 31.768 31.823 -0.104 0.000 0.704 303 V HN 0.428 nan 8.190 nan 0.000 0.475 304 C N 1.377 120.347 119.300 -0.550 0.000 2.432 304 C HA -0.065 4.385 4.460 -0.017 0.000 0.277 304 C C 2.922 177.352 174.990 -0.933 0.000 1.249 304 C CA 1.002 59.498 59.018 -0.870 0.000 1.725 304 C CB -1.648 25.225 27.740 -1.445 0.000 2.028 304 C HN 0.709 nan 8.230 nan 0.000 0.477 305 G N 0.243 108.462 108.800 -0.969 0.000 2.479 305 G HA2 -0.184 3.766 3.960 -0.017 0.000 0.220 305 G HA3 -0.184 3.766 3.960 -0.017 0.000 0.220 305 G C 1.501 176.274 174.900 -0.212 0.000 1.115 305 G CA 1.764 46.583 45.100 -0.467 0.000 0.757 305 G HN 0.653 nan 8.290 nan 0.000 0.560 306 T N -2.705 111.762 114.554 -0.144 0.000 3.069 306 T HA 0.416 4.756 4.350 -0.017 0.000 0.252 306 T C 0.853 175.657 174.700 0.174 0.000 1.053 306 T CA -0.505 61.668 62.100 0.121 0.000 0.964 306 T CB 0.596 69.569 68.868 0.175 0.000 1.005 306 T HN -0.015 nan 8.240 nan 0.000 0.532 307 R N 0.490 120.954 120.500 -0.061 0.000 2.902 307 R HA 0.869 5.199 4.340 -0.017 0.000 0.258 307 R C -1.213 174.950 176.300 -0.229 0.000 1.071 307 R CA -0.987 55.088 56.100 -0.042 0.000 1.024 307 R CB 1.637 31.908 30.300 -0.047 0.000 1.184 307 R HN 0.147 nan 8.270 nan 0.000 0.492 308 V N -0.354 119.497 119.914 -0.105 0.000 3.048 308 V HA 0.613 4.723 4.120 -0.017 0.000 0.303 308 V C -0.914 175.185 176.094 0.009 0.000 1.214 308 V CA -0.813 61.421 62.300 -0.111 0.000 0.984 308 V CB 2.158 33.889 31.823 -0.153 0.000 1.054 308 V HN 0.975 nan 8.190 nan 0.000 0.430 309 A N 3.316 126.145 122.820 0.015 0.000 2.587 309 A HA 0.509 4.819 4.320 -0.017 0.000 0.235 309 A C 1.541 179.153 177.584 0.047 0.000 1.044 309 A CA 1.176 53.230 52.037 0.028 0.000 0.754 309 A CB -0.462 18.555 19.000 0.028 0.000 0.968 309 A HN 2.723 nan 8.150 nan 0.000 0.509 310 G N 1.159 109.982 108.800 0.040 0.000 2.284 310 G HA2 -0.199 3.751 3.960 -0.017 0.000 0.216 310 G HA3 -0.199 3.751 3.960 -0.017 0.000 0.216 310 G C 0.347 175.280 174.900 0.055 0.000 1.009 310 G CA 0.159 45.289 45.100 0.049 0.000 0.625 310 G HN 0.760 nan 8.290 nan 0.000 0.501 311 M N 3.615 123.242 119.600 0.044 0.000 2.219 311 M HA 0.316 4.786 4.480 -0.017 0.000 0.353 311 M C -1.782 174.466 176.300 -0.087 0.000 1.304 311 M CA -1.281 53.991 55.300 -0.047 0.000 1.115 311 M CB 0.687 33.255 32.600 -0.053 0.000 1.664 311 M HN 0.097 nan 8.290 nan 0.000 0.459 312 P HA 0.084 nan 4.420 nan 0.000 0.275 312 P C -0.969 176.276 177.300 -0.092 0.000 1.227 312 P CA -0.007 63.036 63.100 -0.095 0.000 0.781 312 P CB 0.505 32.151 31.700 -0.090 0.000 0.906 313 R N 1.495 121.983 120.500 -0.021 0.000 3.146 313 R HA -0.181 4.149 4.340 -0.017 0.000 0.250 313 R C 1.206 177.632 176.300 0.210 0.000 0.912 313 R CA 0.173 56.303 56.100 0.050 0.000 0.633 313 R CB -2.035 28.137 30.300 -0.214 0.000 1.180 313 R HN 0.549 nan 8.270 nan 0.000 0.464 314 M N -0.576 119.122 119.600 0.162 0.000 2.254 314 M HA -0.038 4.432 4.480 -0.017 0.000 0.265 314 M C 1.905 178.262 176.300 0.096 0.000 1.066 314 M CA 1.867 57.224 55.300 0.096 0.000 1.123 314 M CB 0.214 32.830 32.600 0.027 0.000 1.388 314 M HN 0.774 nan 8.290 nan 0.000 0.425 315 G N 0.630 109.473 108.800 0.072 0.000 2.162 315 G HA2 -0.255 3.695 3.960 -0.017 0.000 0.260 315 G HA3 -0.255 3.695 3.960 -0.017 0.000 0.260 315 G C 0.347 175.104 174.900 -0.238 0.000 0.976 315 G CA 0.624 45.496 45.100 -0.381 0.000 0.655 315 G HN 0.519 nan 8.290 nan 0.000 0.533 316 T N -2.277 112.206 114.554 -0.119 0.000 2.786 316 T HA 0.567 4.907 4.350 -0.017 0.000 0.316 316 T C 1.258 175.918 174.700 -0.066 0.000 1.503 316 T CA 1.083 63.117 62.100 -0.109 0.000 1.019 316 T CB 0.878 69.662 68.868 -0.141 0.000 1.415 316 T HN 0.893 nan 8.240 nan 0.000 0.496 317 T N 0.234 114.753 114.554 -0.059 0.000 3.100 317 T HA 0.278 4.617 4.350 -0.017 0.000 0.253 317 T C 0.509 175.205 174.700 -0.006 0.000 1.118 317 T CA 0.195 62.278 62.100 -0.028 0.000 1.058 317 T CB -0.301 68.552 68.868 -0.026 0.000 0.953 317 T HN 0.388 nan 8.240 nan 0.000 0.515 318 N N 0.856 119.550 118.700 -0.009 0.000 2.483 318 N HA 0.562 5.292 4.740 -0.017 0.000 0.267 318 N C -0.720 174.814 175.510 0.040 0.000 0.998 318 N CA -0.334 52.758 53.050 0.071 0.000 0.918 318 N CB 1.483 40.076 38.487 0.176 0.000 1.215 318 N HN 0.364 nan 8.380 nan 0.000 0.500 319 G N 1.641 110.475 108.800 0.056 0.000 2.377 319 G HA2 0.210 4.160 3.960 -0.017 0.000 0.316 319 G HA3 0.210 4.160 3.960 -0.017 0.000 0.316 319 G C 0.086 175.059 174.900 0.121 0.000 1.115 319 G CA -0.437 44.649 45.100 -0.023 0.000 0.952 319 G HN 0.626 nan 8.290 nan 0.000 0.441 320 W N 1.823 123.034 121.300 -0.148 0.000 2.905 320 W HA 0.084 4.737 4.660 -0.013 0.000 0.251 320 W C 1.583 177.999 176.519 -0.173 0.000 1.305 320 W CA -0.027 57.236 57.345 -0.137 0.000 1.465 320 W CB -0.939 28.469 29.460 -0.086 0.000 1.122 320 W HN 0.899 nan 8.180 nan 0.000 0.659 321 S N -1.632 113.893 115.700 -0.292 0.000 3.628 321 S HA -0.275 4.184 4.470 -0.017 0.000 0.373 321 S C 0.618 175.020 174.600 -0.330 0.000 0.968 321 S CA 0.844 58.420 58.200 -1.039 0.000 1.215 321 S CB -2.288 60.495 63.200 -0.696 0.000 0.912 321 S HN 0.263 nan 8.310 nan 0.000 0.495 322 C N 0.197 119.397 119.300 -0.165 0.000 2.393 322 C HA 0.461 4.911 4.460 -0.017 0.000 0.332 322 C C 1.229 176.151 174.990 -0.113 0.000 1.423 322 C CA 0.023 58.842 59.018 -0.332 0.000 2.097 322 C CB -0.402 26.788 27.740 -0.916 0.000 2.274 322 C HN 0.853 nan 8.230 nan 0.000 0.570 323 I N 2.374 123.005 120.570 0.103 0.000 2.315 323 I HA 0.423 4.583 4.170 -0.017 0.000 0.291 323 I C -0.556 175.820 176.117 0.431 0.000 1.006 323 I CA -0.072 61.368 61.300 0.233 0.000 1.265 323 I CB 0.438 38.556 38.000 0.196 0.000 1.387 323 I HN 0.321 nan 8.210 nan 0.000 0.475 324 F N 4.696 124.753 119.950 0.179 0.000 2.629 324 F HA 0.915 5.431 4.527 -0.019 0.000 0.316 324 F C -0.319 175.536 175.800 0.092 0.000 1.081 324 F CA -1.235 56.785 58.000 0.034 0.000 0.954 324 F CB 0.953 39.767 39.000 -0.310 0.000 1.337 324 F HN 0.371 nan 8.300 nan 0.000 0.474 325 A N 2.153 125.125 122.820 0.253 0.000 2.340 325 A HA 0.623 4.933 4.320 -0.017 0.000 0.268 325 A C 0.058 177.755 177.584 0.188 0.000 1.100 325 A CA -0.785 51.355 52.037 0.172 0.000 0.803 325 A CB 0.390 19.506 19.000 0.193 0.000 1.043 325 A HN 0.854 nan 8.150 nan 0.000 0.488 326 R N 0.881 121.455 120.500 0.123 0.000 2.543 326 R HA 0.414 4.744 4.340 -0.017 0.000 0.268 326 R C 1.381 177.794 176.300 0.187 0.000 1.067 326 R CA 0.122 56.335 56.100 0.188 0.000 1.142 326 R CB 0.777 31.187 30.300 0.184 0.000 1.110 326 R HN 0.816 nan 8.270 nan 0.000 0.549 327 A N 1.378 124.320 122.820 0.203 0.000 1.978 327 A HA -0.205 4.105 4.320 -0.017 0.000 0.220 327 A C 2.096 179.767 177.584 0.146 0.000 1.170 327 A CA 2.081 54.210 52.037 0.154 0.000 0.636 327 A CB -0.662 18.416 19.000 0.130 0.000 0.810 327 A HN 0.825 nan 8.150 nan 0.000 0.448 328 A N -1.225 121.696 122.820 0.168 0.000 1.972 328 A HA -0.062 4.248 4.320 -0.017 0.000 0.219 328 A C 2.113 179.766 177.584 0.115 0.000 1.169 328 A CA 2.101 54.245 52.037 0.178 0.000 0.635 328 A CB -0.423 18.727 19.000 0.250 0.000 0.810 328 A HN 0.565 nan 8.150 nan 0.000 0.446 329 M N -0.205 119.450 119.600 0.090 0.000 2.123 329 M HA -0.045 4.424 4.480 -0.017 0.000 0.263 329 M C 1.853 178.209 176.300 0.094 0.000 1.069 329 M CA 1.772 57.102 55.300 0.050 0.000 1.133 329 M CB -0.560 32.081 32.600 0.068 0.000 1.356 329 M HN 0.090 nan 8.290 nan 0.000 0.415 330 V N 0.207 120.216 119.914 0.157 0.000 2.490 330 V HA -0.276 3.834 4.120 -0.017 0.000 0.250 330 V C 2.358 178.628 176.094 0.293 0.000 1.061 330 V CA 2.051 64.500 62.300 0.248 0.000 1.064 330 V CB -1.076 30.843 31.823 0.161 0.000 0.670 330 V HN 0.631 nan 8.190 nan 0.000 0.461 331 Q N -0.400 119.504 119.800 0.173 0.000 2.436 331 Q HA -0.146 4.184 4.340 -0.017 0.000 0.209 331 Q C 2.054 178.076 176.000 0.036 0.000 0.965 331 Q CA 0.683 56.571 55.803 0.141 0.000 0.910 331 Q CB 0.111 28.913 28.738 0.107 0.000 0.980 331 Q HN 0.488 nan 8.270 nan 0.000 0.491 332 K N -0.519 119.838 120.400 -0.073 0.000 2.283 332 K HA -0.092 4.218 4.320 -0.017 0.000 0.202 332 K C 1.135 177.439 176.600 -0.494 0.000 1.048 332 K CA 0.964 57.056 56.287 -0.325 0.000 0.948 332 K CB 0.081 32.285 32.500 -0.495 0.000 0.742 332 K HN 0.281 nan 8.250 nan 0.000 0.458 333 F N -1.263 118.635 119.950 -0.087 0.000 2.678 333 F HA 0.183 4.704 4.527 -0.010 0.000 0.291 333 F C 0.296 175.790 175.800 -0.509 0.000 1.123 333 F CA -0.183 57.656 58.000 -0.269 0.000 1.395 333 F CB 0.457 39.312 39.000 -0.241 0.000 1.121 333 F HN -0.218 nan 8.300 nan 0.000 0.592 334 F N 0.117 120.129 119.950 0.103 0.000 2.691 334 F HA 0.201 4.716 4.527 -0.021 0.000 0.371 334 F C 1.329 177.140 175.800 0.019 0.000 1.159 334 F CA -1.096 56.937 58.000 0.056 0.000 1.174 334 F CB 0.682 39.717 39.000 0.059 0.000 1.419 334 F HN -0.159 nan 8.300 nan 0.000 0.514 335 S N 0.525 116.279 115.700 0.090 0.000 2.380 335 S HA -0.247 4.213 4.470 -0.017 0.000 0.229 335 S C 0.857 175.505 174.600 0.081 0.000 1.043 335 S CA 1.397 59.628 58.200 0.051 0.000 1.038 335 S CB -0.258 62.946 63.200 0.006 0.000 0.872 335 S HN 0.521 nan 8.310 nan 0.000 0.456 336 N N 1.038 119.805 118.700 0.112 0.000 2.485 336 N HA 0.297 5.027 4.740 -0.017 0.000 0.243 336 N C 0.406 175.987 175.510 0.120 0.000 0.987 336 N CA -0.370 52.736 53.050 0.093 0.000 0.940 336 N CB 0.824 39.357 38.487 0.075 0.000 1.122 336 N HN 0.325 nan 8.380 nan 0.000 0.509 337 L N 1.829 123.101 121.223 0.080 0.000 2.549 337 L HA -0.056 4.274 4.340 -0.017 0.000 0.230 337 L C 1.532 178.388 176.870 -0.023 0.000 1.162 337 L CA 0.692 55.554 54.840 0.036 0.000 0.834 337 L CB 0.016 42.090 42.059 0.025 0.000 0.947 337 L HN 0.482 nan 8.230 nan 0.000 0.452 338 E N -0.160 120.042 120.200 0.003 0.000 2.358 338 E HA -0.115 4.224 4.350 -0.017 0.000 0.195 338 E C 1.091 177.677 176.600 -0.024 0.000 1.010 338 E CA 0.595 56.985 56.400 -0.017 0.000 0.856 338 E CB 0.064 29.765 29.700 0.002 0.000 0.795 338 E HN 0.513 nan 8.360 nan 0.000 0.504 339 D N 0.357 120.767 120.400 0.017 0.000 2.355 339 D HA -0.015 4.615 4.640 -0.017 0.000 0.218 339 D C 0.355 176.567 176.300 -0.147 0.000 1.004 339 D CA 0.126 54.164 54.000 0.063 0.000 0.880 339 D CB 0.542 41.502 40.800 0.267 0.000 0.911 339 D HN -0.066 nan 8.370 nan 0.000 0.528 340 V N 3.226 122.872 119.914 -0.447 0.000 2.446 340 V HA 0.056 4.166 4.120 -0.017 0.000 0.276 340 V C -2.003 173.835 176.094 -0.427 0.000 1.030 340 V CA -1.129 60.649 62.300 -0.869 0.000 1.033 340 V CB 0.508 31.925 31.823 -0.677 0.000 0.993 340 V HN -0.105 nan 8.190 nan 0.000 0.477 341 P HA 0.155 nan 4.420 nan 0.000 0.262 341 P C -0.335 176.866 177.300 -0.166 0.000 1.199 341 P CA 0.559 63.558 63.100 -0.169 0.000 0.763 341 P CB 0.257 31.897 31.700 -0.099 0.000 0.790 342 M N 2.572 122.100 119.600 -0.120 0.000 2.575 342 M HA 0.321 4.790 4.480 -0.017 0.000 0.284 342 M C -0.720 175.530 176.300 -0.084 0.000 1.253 342 M CA -1.131 54.100 55.300 -0.115 0.000 0.861 342 M CB 1.807 34.337 32.600 -0.116 0.000 1.733 342 M HN 0.088 nan 8.290 nan 0.000 0.462 343 L N 3.696 124.862 121.223 -0.095 0.000 2.331 343 L HA 0.499 4.829 4.340 -0.017 0.000 0.278 343 L C -2.248 174.558 176.870 -0.106 0.000 1.106 343 L CA -0.786 53.984 54.840 -0.117 0.000 0.824 343 L CB 0.362 42.349 42.059 -0.119 0.000 1.142 343 L HN 0.381 nan 8.230 nan 0.000 0.443 344 P HA 0.125 nan 4.420 nan 0.000 0.266 344 P C -0.063 177.196 177.300 -0.068 0.000 1.195 344 P CA 0.133 63.191 63.100 -0.070 0.000 0.768 344 P CB 0.825 32.494 31.700 -0.051 0.000 0.838 345 A N 2.912 125.702 122.820 -0.050 0.000 2.015 345 A HA -0.160 4.149 4.320 -0.017 0.000 0.219 345 A C 1.395 178.959 177.584 -0.033 0.000 1.163 345 A CA 1.696 53.708 52.037 -0.042 0.000 0.646 345 A CB -0.882 18.098 19.000 -0.034 0.000 0.806 345 A HN 0.654 nan 8.150 nan 0.000 0.448 346 D N -0.809 119.574 120.400 -0.028 0.000 2.328 346 D HA 0.120 4.750 4.640 -0.017 0.000 0.226 346 D C -0.045 176.247 176.300 -0.013 0.000 1.066 346 D CA 0.013 54.003 54.000 -0.017 0.000 0.861 346 D CB -0.391 40.403 40.800 -0.010 0.000 0.912 346 D HN 0.106 nan 8.370 nan 0.000 0.521 347 V N 1.271 121.167 119.914 -0.030 0.000 2.350 347 V HA 0.172 4.282 4.120 -0.017 0.000 0.276 347 V C 0.448 176.544 176.094 0.002 0.000 1.028 347 V CA -0.829 61.457 62.300 -0.023 0.000 0.860 347 V CB 1.259 33.010 31.823 -0.120 0.000 0.990 347 V HN 0.030 nan 8.190 nan 0.000 0.453 348 E N 4.362 124.585 120.200 0.038 0.000 2.373 348 E HA 0.431 4.771 4.350 -0.017 0.000 0.263 348 E C -0.760 175.878 176.600 0.063 0.000 1.073 348 E CA -0.395 56.025 56.400 0.033 0.000 0.894 348 E CB 1.608 31.326 29.700 0.030 0.000 1.008 348 E HN 0.528 nan 8.360 nan 0.000 0.420 349 I N 3.537 124.095 120.570 -0.019 0.000 2.328 349 I HA 0.217 4.377 4.170 -0.017 0.000 0.287 349 I C -2.091 173.955 176.117 -0.119 0.000 1.012 349 I CA -2.184 59.033 61.300 -0.138 0.000 1.195 349 I CB 0.888 38.772 38.000 -0.194 0.000 1.350 349 I HN 0.212 nan 8.210 nan 0.000 0.464 350 P HA -0.049 nan 4.420 nan 0.000 0.264 350 P C 1.008 178.264 177.300 -0.073 0.000 1.179 350 P CA 0.183 63.251 63.100 -0.054 0.000 0.763 350 P CB 0.504 32.191 31.700 -0.023 0.000 0.806 351 T N -0.987 113.545 114.554 -0.036 0.000 3.100 351 T HA 0.134 4.473 4.350 -0.017 0.000 0.253 351 T C 0.513 175.198 174.700 -0.025 0.000 1.118 351 T CA 0.537 62.618 62.100 -0.032 0.000 1.058 351 T CB -0.005 68.853 68.868 -0.017 0.000 0.953 351 T HN 0.283 nan 8.240 nan 0.000 0.515 352 K N -0.711 119.676 120.400 -0.021 0.000 2.509 352 K HA 0.555 4.864 4.320 -0.017 0.000 0.266 352 K C 0.395 176.992 176.600 -0.006 0.000 0.987 352 K CA -0.640 55.641 56.287 -0.010 0.000 0.868 352 K CB 1.895 34.395 32.500 0.001 0.000 1.421 352 K HN 0.027 nan 8.250 nan 0.000 0.444 353 G N 0.645 109.447 108.800 0.003 0.000 2.157 353 G HA2 -0.222 3.728 3.960 -0.017 0.000 0.248 353 G HA3 -0.222 3.728 3.960 -0.017 0.000 0.248 353 G C -0.039 174.868 174.900 0.012 0.000 0.979 353 G CA 0.022 45.132 45.100 0.017 0.000 0.650 353 G HN 0.395 nan 8.290 nan 0.000 0.529 354 L N 0.693 121.907 121.223 -0.016 0.000 2.783 354 L HA 0.363 4.693 4.340 -0.017 0.000 0.265 354 L C 0.291 177.153 176.870 -0.013 0.000 1.398 354 L CA -0.496 54.327 54.840 -0.028 0.000 0.802 354 L CB 0.606 42.599 42.059 -0.110 0.000 1.126 354 L HN 0.023 nan 8.230 nan 0.000 0.529 355 D N -0.581 119.821 120.400 0.004 0.000 2.388 355 D HA 0.042 4.672 4.640 -0.017 0.000 0.208 355 D C 1.106 177.415 176.300 0.014 0.000 1.035 355 D CA 0.607 54.612 54.000 0.007 0.000 0.875 355 D CB 0.932 41.737 40.800 0.008 0.000 0.984 355 D HN 0.395 nan 8.370 nan 0.000 0.508 356 T N -1.627 112.939 114.554 0.019 0.000 2.942 356 T HA 0.266 4.606 4.350 -0.017 0.000 0.289 356 T C 0.617 175.334 174.700 0.027 0.000 1.044 356 T CA -0.673 61.440 62.100 0.022 0.000 1.023 356 T CB 2.479 71.360 68.868 0.022 0.000 1.123 356 T HN -0.412 nan 8.240 nan 0.000 0.512 357 D N 0.192 120.606 120.400 0.023 0.000 2.117 357 D HA -0.079 4.551 4.640 -0.017 0.000 0.197 357 D C 1.804 178.123 176.300 0.031 0.000 0.987 357 D CA 1.325 55.338 54.000 0.021 0.000 0.829 357 D CB -0.112 40.692 40.800 0.006 0.000 0.961 357 D HN 0.831 nan 8.370 nan 0.000 0.460 358 E N 0.173 120.389 120.200 0.028 0.000 2.085 358 E HA -0.214 4.126 4.350 -0.017 0.000 0.194 358 E C 1.978 178.610 176.600 0.053 0.000 0.994 358 E CA 0.995 57.414 56.400 0.033 0.000 0.801 358 E CB 0.111 29.826 29.700 0.025 0.000 0.743 358 E HN 0.358 nan 8.360 nan 0.000 0.453 359 Q N -0.111 119.723 119.800 0.057 0.000 2.119 359 Q HA -0.134 4.196 4.340 -0.017 0.000 0.201 359 Q C 2.289 178.361 176.000 0.120 0.000 0.972 359 Q CA 1.182 57.033 55.803 0.080 0.000 0.847 359 Q CB -0.025 28.749 28.738 0.059 0.000 0.903 359 Q HN 0.369 nan 8.270 nan 0.000 0.433 360 I N 1.041 121.670 120.570 0.099 0.000 2.179 360 I HA -0.278 3.882 4.170 -0.017 0.000 0.242 360 I C 1.706 177.939 176.117 0.194 0.000 1.088 360 I CA 1.096 62.477 61.300 0.134 0.000 1.357 360 I CB -0.261 37.799 38.000 0.100 0.000 1.051 360 I HN 0.115 nan 8.210 nan 0.000 0.409 361 D N 1.103 121.585 120.400 0.135 0.000 2.104 361 D HA -0.179 4.451 4.640 -0.017 0.000 0.194 361 D C 2.286 178.664 176.300 0.129 0.000 0.994 361 D CA 1.739 55.815 54.000 0.126 0.000 0.830 361 D CB -0.298 40.543 40.800 0.068 0.000 0.959 361 D HN 0.352 nan 8.370 nan 0.000 0.452 362 A N 0.173 123.061 122.820 0.114 0.000 1.940 362 A HA -0.197 4.113 4.320 -0.017 0.000 0.219 362 A C 2.140 179.786 177.584 0.104 0.000 1.176 362 A CA 1.139 53.227 52.037 0.085 0.000 0.631 362 A CB -0.970 18.075 19.000 0.075 0.000 0.814 362 A HN 0.268 nan 8.150 nan 0.000 0.446 363 F N 0.948 120.930 119.950 0.053 0.000 2.146 363 F HA -0.125 4.390 4.527 -0.021 0.000 0.298 363 F C 1.783 177.659 175.800 0.128 0.000 1.096 363 F CA 1.910 59.962 58.000 0.088 0.000 1.275 363 F CB -0.085 38.984 39.000 0.115 0.000 1.008 363 F HN 0.218 nan 8.300 nan 0.000 0.480 364 D N 0.402 121.011 120.400 0.348 0.000 2.144 364 D HA -0.142 4.487 4.640 -0.017 0.000 0.199 364 D C 2.360 178.714 176.300 0.092 0.000 0.984 364 D CA 1.369 55.519 54.000 0.251 0.000 0.834 364 D CB -0.603 40.355 40.800 0.264 0.000 0.955 364 D HN 0.376 nan 8.370 nan 0.000 0.465 365 A N 0.826 123.672 122.820 0.043 0.000 1.933 365 A HA -0.204 4.106 4.320 -0.017 0.000 0.218 365 A C 2.108 179.628 177.584 -0.108 0.000 1.175 365 A CA 1.693 53.721 52.037 -0.014 0.000 0.628 365 A CB -0.589 18.406 19.000 -0.009 0.000 0.814 365 A HN 0.239 nan 8.150 nan 0.000 0.444 366 E N -0.963 119.100 120.200 -0.228 0.000 2.153 366 E HA -0.203 4.136 4.350 -0.017 0.000 0.194 366 E C 0.885 177.143 176.600 -0.570 0.000 0.988 366 E CA 1.153 57.288 56.400 -0.442 0.000 0.811 366 E CB -0.072 29.230 29.700 -0.664 0.000 0.746 366 E HN 0.759 nan 8.360 nan 0.000 0.466 367 H N -1.547 117.410 119.070 -0.188 0.000 2.528 367 H HA 0.220 4.766 4.556 -0.017 0.000 0.282 367 H C 0.854 176.135 175.328 -0.079 0.000 1.097 367 H CA 0.502 56.464 56.048 -0.145 0.000 1.121 367 H CB 0.911 30.572 29.762 -0.169 0.000 1.590 367 H HN 0.300 nan 8.280 nan 0.000 0.553 368 G N 2.541 111.340 108.800 -0.001 0.000 2.321 368 G HA2 -0.279 3.671 3.960 -0.017 0.000 0.287 368 G HA3 -0.279 3.671 3.960 -0.017 0.000 0.287 368 G C 0.845 175.759 174.900 0.024 0.000 1.018 368 G CA 0.791 45.896 45.100 0.009 0.000 0.855 368 G HN 0.653 nan 8.290 nan 0.000 0.507 369 I N -2.847 117.750 120.570 0.045 0.000 3.736 369 I HA 0.478 4.637 4.170 -0.017 0.000 0.338 369 I C 0.777 176.930 176.117 0.060 0.000 1.558 369 I CA -0.934 60.375 61.300 0.015 0.000 1.147 369 I CB 0.052 38.035 38.000 -0.028 0.000 1.275 369 I HN -0.003 nan 8.210 nan 0.000 0.454 370 R N 0.471 121.036 120.500 0.110 0.000 2.531 370 R HA 0.329 4.659 4.340 -0.017 0.000 0.273 370 R C 1.127 177.531 176.300 0.172 0.000 1.070 370 R CA -0.221 55.989 56.100 0.183 0.000 1.112 370 R CB 1.000 31.374 30.300 0.122 0.000 1.049 370 R HN 0.108 nan 8.270 nan 0.000 0.508 371 T N 1.566 116.261 114.554 0.235 0.000 2.759 371 T HA -0.199 4.141 4.350 -0.017 0.000 0.269 371 T C 1.509 176.266 174.700 0.095 0.000 1.042 371 T CA 1.980 64.187 62.100 0.179 0.000 1.140 371 T CB -0.130 68.835 68.868 0.163 0.000 0.864 371 T HN 0.721 nan 8.240 nan 0.000 0.455 372 E N 1.154 121.399 120.200 0.074 0.000 2.204 372 E HA -0.171 4.169 4.350 -0.017 0.000 0.195 372 E C 1.399 178.027 176.600 0.048 0.000 0.990 372 E CA 1.309 57.736 56.400 0.046 0.000 0.821 372 E CB -0.194 29.525 29.700 0.032 0.000 0.750 372 E HN 0.366 nan 8.360 nan 0.000 0.477 373 D N 0.513 120.948 120.400 0.058 0.000 2.183 373 D HA -0.097 4.532 4.640 -0.017 0.000 0.203 373 D C 1.860 178.203 176.300 0.071 0.000 0.969 373 D CA 1.006 55.038 54.000 0.053 0.000 0.842 373 D CB -0.093 40.735 40.800 0.046 0.000 0.957 373 D HN 0.251 nan 8.370 nan 0.000 0.484 374 M N 0.497 120.145 119.600 0.080 0.000 2.156 374 M HA -0.026 4.444 4.480 -0.017 0.000 0.264 374 M C 1.852 178.238 176.300 0.144 0.000 1.067 374 M CA 1.191 56.560 55.300 0.116 0.000 1.131 374 M CB -0.240 32.410 32.600 0.082 0.000 1.368 374 M HN -0.114 nan 8.290 nan 0.000 0.416 375 I N -0.328 120.275 120.570 0.055 0.000 2.179 375 I HA -0.317 3.842 4.170 -0.017 0.000 0.242 375 I C 2.461 178.583 176.117 0.008 0.000 1.088 375 I CA 1.474 62.771 61.300 -0.005 0.000 1.357 375 I CB -0.615 37.377 38.000 -0.013 0.000 1.051 375 I HN 0.366 nan 8.210 nan 0.000 0.409 376 K N 1.290 121.710 120.400 0.032 0.000 2.032 376 K HA -0.221 4.089 4.320 -0.017 0.000 0.209 376 K C 2.173 178.800 176.600 0.046 0.000 1.048 376 K CA 1.712 58.016 56.287 0.028 0.000 0.927 376 K CB -0.139 32.380 32.500 0.031 0.000 0.712 376 K HN 0.307 nan 8.250 nan 0.000 0.441 377 A N 0.696 123.584 122.820 0.113 0.000 1.969 377 A HA -0.051 4.259 4.320 -0.017 0.000 0.218 377 A C 2.207 179.865 177.584 0.122 0.000 1.169 377 A CA 1.717 53.870 52.037 0.194 0.000 0.635 377 A CB -0.559 18.633 19.000 0.320 0.000 0.810 377 A HN 0.483 nan 8.150 nan 0.000 0.445 378 A N -1.558 121.257 122.820 -0.009 0.000 2.067 378 A HA 0.369 4.678 4.320 -0.017 0.000 0.217 378 A C 1.963 179.396 177.584 -0.252 0.000 1.156 378 A CA 1.327 53.082 52.037 -0.470 0.000 0.683 378 A CB -1.022 17.727 19.000 -0.418 0.000 0.808 378 A HN 1.876 nan 8.150 nan 0.000 0.455 379 G N -0.814 107.917 108.800 -0.115 0.000 2.249 379 G HA2 -0.225 3.725 3.960 -0.017 0.000 0.273 379 G HA3 -0.225 3.725 3.960 -0.017 0.000 0.273 379 G C -0.230 174.624 174.900 -0.077 0.000 1.036 379 G CA 0.588 45.640 45.100 -0.080 0.000 0.824 379 G HN 0.685 nan 8.290 nan 0.000 0.504 380 D N -0.923 119.427 120.400 -0.083 0.000 2.891 380 D HA 0.320 4.950 4.640 -0.017 0.000 0.224 380 D C 0.477 176.715 176.300 -0.103 0.000 1.321 380 D CA -0.622 53.341 54.000 -0.062 0.000 0.929 380 D CB 1.046 41.876 40.800 0.051 0.000 1.551 380 D HN -0.125 nan 8.370 nan 0.000 0.574 381 D N 1.936 122.284 120.400 -0.087 0.000 2.263 381 D HA -0.079 4.551 4.640 -0.017 0.000 0.208 381 D C 1.468 177.707 176.300 -0.102 0.000 0.971 381 D CA 0.776 54.738 54.000 -0.064 0.000 0.867 381 D CB 0.268 41.063 40.800 -0.008 0.000 0.929 381 D HN 0.403 nan 8.370 nan 0.000 0.492 382 R N 0.233 120.593 120.500 -0.235 0.000 2.313 382 R HA 0.217 4.547 4.340 -0.017 0.000 0.199 382 R C 1.022 177.103 176.300 -0.365 0.000 0.958 382 R CA 0.176 56.115 56.100 -0.268 0.000 1.047 382 R CB 0.312 30.410 30.300 -0.337 0.000 0.955 382 R HN -0.061 nan 8.270 nan 0.000 0.481 383 A N 1.573 123.978 122.820 -0.693 0.000 2.958 383 A HA 0.119 4.429 4.320 -0.017 0.000 0.247 383 A C 0.374 177.736 177.584 -0.369 0.000 1.679 383 A CA -0.130 51.256 52.037 -1.084 0.000 1.345 383 A CB -0.677 17.842 19.000 -0.802 0.000 1.013 383 A HN 0.232 nan 8.150 nan 0.000 0.641 384 L N 1.067 122.212 121.223 -0.129 0.000 2.436 384 L HA 0.195 4.525 4.340 -0.017 0.000 0.244 384 L C -0.358 176.578 176.870 0.111 0.000 1.396 384 L CA 0.250 55.124 54.840 0.057 0.000 1.217 384 L CB -0.908 41.237 42.059 0.144 0.000 1.420 384 L HN 0.456 nan 8.230 nan 0.000 0.434 385 L N 0.188 121.452 121.223 0.068 0.000 2.301 385 L HA 0.554 4.884 4.340 -0.017 0.000 0.264 385 L C -1.015 175.975 176.870 0.200 0.000 1.016 385 L CA -1.050 53.867 54.840 0.130 0.000 0.821 385 L CB 2.016 44.115 42.059 0.068 0.000 1.346 385 L HN 0.020 nan 8.230 nan 0.000 0.429 386 Y N -0.033 120.296 120.300 0.048 0.000 2.354 386 Y HA 0.322 4.862 4.550 -0.018 0.000 0.330 386 Y C 0.195 176.101 175.900 0.011 0.000 1.011 386 Y CA -0.869 57.254 58.100 0.038 0.000 1.099 386 Y CB 1.986 40.485 38.460 0.065 0.000 1.179 386 Y HN 0.530 nan 8.280 nan 0.000 0.442 387 S N 2.320 117.704 115.700 -0.528 0.000 2.650 387 S HA 0.393 4.853 4.470 -0.017 0.000 0.240 387 S C 0.760 174.969 174.600 -0.651 0.000 1.007 387 S CA 0.006 57.921 58.200 -0.475 0.000 0.984 387 S CB -0.097 62.946 63.200 -0.261 0.000 0.910 387 S HN 0.880 nan 8.310 nan 0.000 0.509 388 G N 1.407 109.402 108.800 -1.342 0.000 2.631 388 G HA2 0.337 4.287 3.960 -0.017 0.000 0.271 388 G HA3 0.337 4.287 3.960 -0.017 0.000 0.271 388 G C 0.977 175.667 174.900 -0.349 0.000 1.302 388 G CA 0.002 44.651 45.100 -0.751 0.000 1.002 388 G HN 0.853 nan 8.290 nan 0.000 0.519 389 V N -2.250 117.665 119.914 0.002 0.000 3.541 389 V HA 0.306 4.416 4.120 -0.017 0.000 0.267 389 V C 1.466 177.601 176.094 0.069 0.000 1.213 389 V CA 0.460 62.755 62.300 -0.008 0.000 1.149 389 V CB -0.807 30.936 31.823 -0.134 0.000 0.822 389 V HN 0.759 nan 8.190 nan 0.000 0.462 390 G N 0.682 109.646 108.800 0.274 0.000 2.327 390 G HA2 0.440 4.390 3.960 -0.017 0.000 0.278 390 G HA3 0.440 4.390 3.960 -0.017 0.000 0.278 390 G C 1.099 176.146 174.900 0.244 0.000 1.145 390 G CA 0.519 45.770 45.100 0.252 0.000 1.097 390 G HN 1.518 nan 8.290 nan 0.000 0.430 391 G N 0.861 109.740 108.800 0.131 0.000 2.184 391 G HA2 0.359 4.308 3.960 -0.017 0.000 0.206 391 G HA3 0.359 4.308 3.960 -0.017 0.000 0.206 391 G C 0.909 175.861 174.900 0.087 0.000 0.995 391 G CA 0.582 45.764 45.100 0.136 0.000 0.651 391 G HN 2.717 nan 8.290 nan 0.000 0.511 392 G N -1.118 107.703 108.800 0.035 0.000 2.479 392 G HA2 0.329 4.279 3.960 -0.017 0.000 0.686 392 G HA3 0.329 4.279 3.960 -0.017 0.000 0.686 392 G C -0.326 174.545 174.900 -0.048 0.000 1.295 392 G CA 0.298 45.389 45.100 -0.016 0.000 0.922 392 G HN 1.056 nan 8.290 nan 0.000 0.582 393 R N 0.475 120.933 120.500 -0.070 0.000 2.522 393 R HA 0.314 4.643 4.340 -0.017 0.000 0.284 393 R C 0.340 176.570 176.300 -0.116 0.000 1.032 393 R CA -0.125 55.921 56.100 -0.090 0.000 1.049 393 R CB 0.242 30.495 30.300 -0.079 0.000 0.956 393 R HN 0.462 nan 8.270 nan 0.000 0.422 394 R N 3.572 123.986 120.500 -0.143 0.000 2.598 394 R HA 0.341 4.670 4.340 -0.017 0.000 0.279 394 R C -0.372 175.838 176.300 -0.150 0.000 0.984 394 R CA -0.625 55.367 56.100 -0.179 0.000 0.999 394 R CB 1.444 31.620 30.300 -0.207 0.000 1.114 394 R HN 0.594 nan 8.270 nan 0.000 0.493 395 K N 1.188 121.495 120.400 -0.155 0.000 2.221 395 K HA 0.446 4.756 4.320 -0.017 0.000 0.243 395 K C 1.186 177.743 176.600 -0.072 0.000 0.968 395 K CA -0.649 55.579 56.287 -0.098 0.000 0.846 395 K CB 1.900 34.355 32.500 -0.075 0.000 1.141 395 K HN 0.353 nan 8.250 nan 0.000 0.434 396 I N 0.167 120.716 120.570 -0.035 0.000 2.556 396 I HA -0.064 4.096 4.170 -0.017 0.000 0.251 396 I C 0.748 176.904 176.117 0.064 0.000 1.105 396 I CA 0.736 62.035 61.300 -0.002 0.000 1.436 396 I CB 0.424 38.411 38.000 -0.022 0.000 1.139 396 I HN 0.537 nan 8.210 nan 0.000 0.438 397 Q N -0.051 119.788 119.800 0.065 0.000 2.413 397 Q HA 0.368 4.698 4.340 -0.017 0.000 0.276 397 Q C -0.924 175.159 176.000 0.137 0.000 1.099 397 Q CA -0.381 55.496 55.803 0.123 0.000 0.814 397 Q CB 2.759 31.542 28.738 0.074 0.000 1.379 397 Q HN -0.023 nan 8.270 nan 0.000 0.436 398 T N 0.497 115.208 114.554 0.262 0.000 2.900 398 T HA 0.247 4.587 4.350 -0.017 0.000 0.295 398 T C -0.353 174.584 174.700 0.395 0.000 1.044 398 T CA -0.579 61.683 62.100 0.269 0.000 0.995 398 T CB 1.044 70.057 68.868 0.243 0.000 1.072 398 T HN 0.617 nan 8.240 nan 0.000 0.473 399 D N 2.038 122.599 120.400 0.269 0.000 2.347 399 D HA 0.282 4.912 4.640 -0.017 0.000 0.215 399 D C 0.451 177.044 176.300 0.488 0.000 0.976 399 D CA 0.467 54.631 54.000 0.273 0.000 0.884 399 D CB 0.432 41.309 40.800 0.130 0.000 0.915 399 D HN 0.667 nan 8.370 nan 0.000 0.526 400 A N 0.293 123.361 122.820 0.413 0.000 2.555 400 A HA 0.435 4.745 4.320 -0.017 0.000 0.297 400 A C -0.788 176.739 177.584 -0.095 0.000 1.060 400 A CA -0.675 51.459 52.037 0.162 0.000 0.710 400 A CB 0.779 19.834 19.000 0.092 0.000 1.282 400 A HN 0.017 nan 8.150 nan 0.000 0.399 401 I N 3.334 123.642 120.570 -0.437 0.000 2.349 401 I HA 0.037 4.197 4.170 -0.017 0.000 0.302 401 I C 1.533 177.543 176.117 -0.179 0.000 1.180 401 I CA 0.456 61.551 61.300 -0.341 0.000 1.405 401 I CB 0.124 37.828 38.000 -0.494 0.000 1.474 401 I HN 0.785 nan 8.210 nan 0.000 0.632 402 S N 3.473 119.092 115.700 -0.135 0.000 2.412 402 S HA 0.320 4.780 4.470 -0.017 0.000 0.223 402 S C 0.885 175.368 174.600 -0.195 0.000 1.048 402 S CA 0.309 58.431 58.200 -0.130 0.000 0.954 402 S CB 0.444 63.585 63.200 -0.098 0.000 0.840 402 S HN 0.577 nan 8.310 nan 0.000 0.503 403 G N -0.414 108.239 108.800 -0.244 0.000 2.663 403 G HA2 0.480 4.430 3.960 -0.017 0.000 0.299 403 G HA3 0.480 4.430 3.960 -0.017 0.000 0.299 403 G C -0.231 174.417 174.900 -0.420 0.000 1.372 403 G CA -0.443 44.449 45.100 -0.346 0.000 0.781 403 G HN 0.079 nan 8.290 nan 0.000 0.491 404 F N 0.977 120.605 119.950 -0.536 0.000 2.236 404 F HA -0.076 4.440 4.527 -0.020 0.000 0.302 404 F C 2.659 178.032 175.800 -0.712 0.000 1.073 404 F CA 2.454 60.140 58.000 -0.524 0.000 1.336 404 F CB 0.064 38.917 39.000 -0.245 0.000 1.040 404 F HN 0.384 nan 8.300 nan 0.000 0.507 405 T N -3.570 110.633 114.554 -0.586 0.000 3.219 405 T HA 0.047 4.387 4.350 -0.017 0.000 0.249 405 T C 1.013 175.371 174.700 -0.571 0.000 1.099 405 T CA 0.293 62.055 62.100 -0.563 0.000 0.988 405 T CB -0.436 68.287 68.868 -0.242 0.000 0.999 405 T HN 0.111 nan 8.240 nan 0.000 0.550 406 D N 1.551 121.481 120.400 -0.783 0.000 2.349 406 D HA 0.254 4.884 4.640 -0.017 0.000 0.224 406 D C 0.986 177.076 176.300 -0.350 0.000 1.029 406 D CA 0.310 54.026 54.000 -0.474 0.000 0.879 406 D CB 0.294 40.907 40.800 -0.313 0.000 0.906 406 D HN 0.675 nan 8.370 nan 0.000 0.528 407 G N -0.660 107.793 108.800 -0.579 0.000 2.684 407 G HA2 0.514 4.463 3.960 -0.017 0.000 0.290 407 G HA3 0.514 4.463 3.960 -0.017 0.000 0.290 407 G C -0.837 173.983 174.900 -0.133 0.000 1.425 407 G CA -0.766 44.309 45.100 -0.041 0.000 0.822 407 G HN 0.006 nan 8.290 nan 0.000 0.482 408 L N 0.656 121.887 121.223 0.013 0.000 2.464 408 L HA 0.335 4.665 4.340 -0.017 0.000 0.264 408 L C 0.756 177.646 176.870 0.032 0.000 1.199 408 L CA -0.337 54.490 54.840 -0.023 0.000 0.818 408 L CB 1.071 43.139 42.059 0.016 0.000 1.102 408 L HN 0.384 nan 8.230 nan 0.000 0.473 409 S N 1.853 117.586 115.700 0.055 0.000 2.586 409 S HA 0.490 4.950 4.470 -0.017 0.000 0.274 409 S C -0.113 174.636 174.600 0.249 0.000 1.281 409 S CA -0.508 57.789 58.200 0.162 0.000 1.035 409 S CB 1.006 64.380 63.200 0.290 0.000 0.962 409 S HN 0.300 nan 8.310 nan 0.000 0.512 410 I N 2.937 123.683 120.570 0.293 0.000 2.307 410 I HA 0.209 4.369 4.170 -0.017 0.000 0.289 410 I C 0.391 176.680 176.117 0.286 0.000 1.021 410 I CA -0.484 61.006 61.300 0.317 0.000 1.224 410 I CB 1.225 39.456 38.000 0.386 0.000 1.376 410 I HN 0.466 nan 8.210 nan 0.000 0.470 411 V N 2.608 122.665 119.914 0.238 0.000 2.982 411 V HA 0.216 4.326 4.120 -0.017 0.000 0.368 411 V C 1.353 177.536 176.094 0.148 0.000 1.350 411 V CA -0.300 62.111 62.300 0.185 0.000 1.251 411 V CB 0.024 31.924 31.823 0.130 0.000 1.284 411 V HN 0.832 nan 8.190 nan 0.000 0.533 412 K N 0.585 121.058 120.400 0.121 0.000 2.057 412 K HA -0.024 4.285 4.320 -0.017 0.000 0.206 412 K C 0.188 176.662 176.600 -0.209 0.000 1.050 412 K CA 0.954 57.169 56.287 -0.119 0.000 0.935 412 K CB 0.052 32.303 32.500 -0.415 0.000 0.715 412 K HN 0.624 nan 8.250 nan 0.000 0.439 413 W N 1.905 123.208 121.300 0.005 0.000 2.351 413 W HA 0.300 4.952 4.660 -0.014 0.000 0.311 413 W C -0.572 175.994 176.519 0.078 0.000 1.168 413 W CA -0.537 56.845 57.345 0.061 0.000 1.200 413 W CB 1.085 30.561 29.460 0.028 0.000 1.221 413 W HN 0.044 nan 8.180 nan 0.000 0.519 414 Q N 1.368 121.351 119.800 0.305 0.000 2.389 414 Q HA 0.194 4.524 4.340 -0.017 0.000 0.277 414 Q C -0.550 175.543 176.000 0.156 0.000 1.082 414 Q CA -0.929 55.015 55.803 0.236 0.000 0.810 414 Q CB 2.494 31.398 28.738 0.276 0.000 1.374 414 Q HN 0.546 nan 8.270 nan 0.000 0.422 415 N N 1.526 120.232 118.700 0.010 0.000 2.920 415 N HA 0.174 4.903 4.740 -0.017 0.000 0.310 415 N C -1.567 173.727 175.510 -0.361 0.000 1.384 415 N CA 0.093 53.062 53.050 -0.135 0.000 1.083 415 N CB 0.399 38.769 38.487 -0.195 0.000 1.389 415 N HN 0.390 nan 8.380 nan 0.000 0.521 416 Y N -0.129 120.198 120.300 0.044 0.000 2.425 416 Y HA 0.403 4.961 4.550 0.012 0.000 0.344 416 Y C -0.006 175.909 175.900 0.025 0.000 0.969 416 Y CA -0.882 57.234 58.100 0.028 0.000 1.052 416 Y CB 1.310 39.784 38.460 0.022 0.000 1.215 416 Y HN -0.055 nan 8.280 nan 0.000 0.451 417 R N 0.587 121.185 120.500 0.163 0.000 2.410 417 R HA 0.214 4.543 4.340 -0.017 0.000 0.288 417 R C 1.111 177.463 176.300 0.087 0.000 1.051 417 R CA 0.250 56.405 56.100 0.092 0.000 1.021 417 R CB 1.093 31.427 30.300 0.056 0.000 1.032 417 R HN 0.906 nan 8.270 nan 0.000 0.481 418 S N 0.763 116.493 115.700 0.050 0.000 2.419 418 S HA -0.163 4.297 4.470 -0.017 0.000 0.233 418 S C 1.088 175.701 174.600 0.022 0.000 1.016 418 S CA 1.459 59.678 58.200 0.031 0.000 0.974 418 S CB -0.173 63.032 63.200 0.009 0.000 0.786 418 S HN 0.778 nan 8.310 nan 0.000 0.492 419 D N 0.282 120.693 120.400 0.019 0.000 2.349 419 D HA 0.283 4.913 4.640 -0.017 0.000 0.224 419 D C 1.452 177.765 176.300 0.022 0.000 1.029 419 D CA 0.542 54.549 54.000 0.012 0.000 0.879 419 D CB -0.765 40.037 40.800 0.003 0.000 0.906 419 D HN 0.555 nan 8.370 nan 0.000 0.528 420 G N 0.021 108.845 108.800 0.040 0.000 2.184 420 G HA2 -0.368 3.582 3.960 -0.017 0.000 0.264 420 G HA3 -0.368 3.582 3.960 -0.017 0.000 0.264 420 G C 0.340 175.272 174.900 0.053 0.000 0.975 420 G CA 0.445 45.576 45.100 0.052 0.000 0.642 420 G HN 0.491 nan 8.290 nan 0.000 0.536 421 K N 0.885 121.309 120.400 0.040 0.000 2.180 421 K HA 0.397 4.707 4.320 -0.017 0.000 0.251 421 K C -2.158 174.463 176.600 0.036 0.000 1.014 421 K CA -1.364 54.941 56.287 0.030 0.000 0.913 421 K CB 0.258 32.767 32.500 0.016 0.000 1.008 421 K HN 0.063 nan 8.250 nan 0.000 0.490 422 P HA -0.039 nan 4.420 nan 0.000 0.269 422 P C -0.658 176.646 177.300 0.008 0.000 1.209 422 P CA -0.398 62.712 63.100 0.016 0.000 0.776 422 P CB 0.574 32.279 31.700 0.009 0.000 0.876 423 V N -0.385 119.525 119.914 -0.007 0.000 3.262 423 V HA 0.343 4.453 4.120 -0.017 0.000 0.313 423 V C 1.479 177.578 176.094 0.008 0.000 1.070 423 V CA 0.334 62.629 62.300 -0.008 0.000 1.049 423 V CB 0.825 32.624 31.823 -0.040 0.000 1.157 423 V HN 0.620 nan 8.190 nan 0.000 0.454 424 S N -0.961 114.758 115.700 0.032 0.000 2.414 424 S HA -0.024 4.436 4.470 -0.017 0.000 0.227 424 S C 0.763 175.429 174.600 0.110 0.000 1.022 424 S CA 0.804 59.038 58.200 0.057 0.000 0.958 424 S CB -0.536 62.698 63.200 0.057 0.000 0.797 424 S HN 1.033 nan 8.310 nan 0.000 0.493 425 H N -0.931 118.142 119.070 0.005 0.000 2.895 425 H HA 0.629 5.175 4.556 -0.017 0.000 0.373 425 H C 0.494 175.819 175.328 -0.005 0.000 1.174 425 H CA 0.044 56.106 56.048 0.024 0.000 1.144 425 H CB 2.111 31.924 29.762 0.085 0.000 1.793 425 H HN 0.146 nan 8.280 nan 0.000 0.551 426 A N 2.463 125.002 122.820 -0.467 0.000 2.167 426 A HA -0.004 4.305 4.320 -0.017 0.000 0.214 426 A C 1.261 178.786 177.584 -0.100 0.000 1.151 426 A CA 1.609 53.494 52.037 -0.254 0.000 0.735 426 A CB 0.005 18.838 19.000 -0.277 0.000 0.802 426 A HN 0.700 nan 8.150 nan 0.000 0.467 427 T N -2.349 112.302 114.554 0.161 0.000 3.138 427 T HA 0.236 4.576 4.350 -0.017 0.000 0.245 427 T C -0.146 174.495 174.700 -0.098 0.000 0.982 427 T CA 0.118 62.246 62.100 0.045 0.000 1.134 427 T CB -0.109 68.749 68.868 -0.018 0.000 1.032 427 T HN 0.282 nan 8.240 nan 0.000 0.442 428 Y N 3.408 123.820 120.300 0.188 0.000 2.316 428 Y HA 0.383 4.923 4.550 -0.017 0.000 0.331 428 Y C -2.261 173.626 175.900 -0.022 0.000 1.083 428 Y CA -2.783 55.290 58.100 -0.046 0.000 1.206 428 Y CB 0.480 38.801 38.460 -0.231 0.000 1.195 428 Y HN 0.063 nan 8.280 nan 0.000 0.497 429 P HA 0.056 nan 4.420 nan 0.000 0.277 429 P C -0.510 176.811 177.300 0.035 0.000 1.240 429 P CA -0.209 62.906 63.100 0.024 0.000 0.798 429 P CB 1.616 33.310 31.700 -0.009 0.000 0.979 430 D N -0.574 119.843 120.400 0.029 0.000 2.354 430 D HA -0.002 4.628 4.640 -0.017 0.000 0.209 430 D C 0.243 176.572 176.300 0.048 0.000 1.015 430 D CA 0.801 54.820 54.000 0.032 0.000 0.867 430 D CB -0.428 40.389 40.800 0.028 0.000 0.933 430 D HN 0.317 nan 8.370 nan 0.000 0.520 431 T N 2.351 116.944 114.554 0.065 0.000 2.866 431 T HA 0.004 4.344 4.350 -0.017 0.000 0.293 431 T C 0.116 174.889 174.700 0.121 0.000 1.005 431 T CA 0.081 62.252 62.100 0.118 0.000 1.162 431 T CB 0.625 69.608 68.868 0.191 0.000 0.968 431 T HN -0.077 nan 8.240 nan 0.000 0.530 432 D N 1.882 122.370 120.400 0.147 0.000 2.329 432 D HA 0.341 4.971 4.640 -0.017 0.000 0.246 432 D C 0.385 176.820 176.300 0.224 0.000 1.111 432 D CA -0.470 53.614 54.000 0.139 0.000 0.941 432 D CB 0.823 41.724 40.800 0.168 0.000 1.169 432 D HN 0.411 nan 8.370 nan 0.000 0.441 433 I N 3.338 123.998 120.570 0.150 0.000 2.297 433 I HA 0.168 4.327 4.170 -0.017 0.000 0.291 433 I C -1.952 174.351 176.117 0.310 0.000 1.033 433 I CA -1.768 59.683 61.300 0.252 0.000 1.253 433 I CB 1.430 39.350 38.000 -0.133 0.000 1.396 433 I HN 0.006 nan 8.210 nan 0.000 0.476 434 P HA 0.037 nan 4.420 nan 0.000 0.244 434 P C 0.784 178.355 177.300 0.451 0.000 1.769 434 P CA -0.267 63.020 63.100 0.310 0.000 1.102 434 P CB 0.792 32.587 31.700 0.159 0.000 1.937 435 L N 2.722 124.219 121.223 0.457 0.000 1.997 435 L HA -0.084 4.245 4.340 -0.017 0.000 0.216 435 L C 0.558 177.871 176.870 0.737 0.000 1.074 435 L CA 2.054 57.260 54.840 0.610 0.000 0.763 435 L CB -0.733 41.654 42.059 0.547 0.000 0.890 435 L HN 0.052 nan 8.230 nan 0.000 0.434 436 F N 0.819 120.916 119.950 0.245 0.000 2.361 436 F HA 0.481 4.997 4.527 -0.018 0.000 0.364 436 F C 0.389 176.285 175.800 0.161 0.000 1.117 436 F CA -0.830 57.279 58.000 0.182 0.000 1.071 436 F CB 0.551 39.614 39.000 0.105 0.000 1.188 436 F HN -0.067 nan 8.300 nan 0.000 0.464 437 R N 3.002 123.721 120.500 0.365 0.000 2.711 437 R HA 0.354 4.684 4.340 -0.017 0.000 0.284 437 R C 0.818 177.266 176.300 0.246 0.000 0.968 437 R CA -1.046 55.228 56.100 0.291 0.000 0.924 437 R CB 2.263 32.777 30.300 0.356 0.000 1.162 437 R HN 0.572 nan 8.270 nan 0.000 0.465 438 L N 2.856 124.185 121.223 0.177 0.000 2.127 438 L HA -0.135 4.195 4.340 -0.017 0.000 0.211 438 L C 2.032 179.086 176.870 0.307 0.000 1.089 438 L CA 2.205 57.160 54.840 0.192 0.000 0.757 438 L CB -0.508 41.691 42.059 0.232 0.000 0.899 438 L HN 0.901 nan 8.230 nan 0.000 0.434 439 A N -0.705 122.324 122.820 0.348 0.000 1.986 439 A HA -0.318 3.991 4.320 -0.017 0.000 0.220 439 A C 2.316 180.191 177.584 0.485 0.000 1.171 439 A CA 1.926 54.195 52.037 0.386 0.000 0.640 439 A CB -0.769 18.340 19.000 0.182 0.000 0.811 439 A HN 0.681 nan 8.150 nan 0.000 0.451 440 E N -0.218 120.330 120.200 0.579 0.000 2.153 440 E HA -0.123 4.217 4.350 -0.017 0.000 0.194 440 E C 2.042 178.763 176.600 0.201 0.000 0.988 440 E CA 0.959 57.574 56.400 0.358 0.000 0.811 440 E CB -0.243 29.528 29.700 0.119 0.000 0.746 440 E HN 0.588 nan 8.360 nan 0.000 0.466 441 A N -0.096 122.815 122.820 0.152 0.000 1.930 441 A HA -0.144 4.166 4.320 -0.017 0.000 0.217 441 A C 1.747 179.323 177.584 -0.014 0.000 1.175 441 A CA 1.064 53.129 52.037 0.046 0.000 0.627 441 A CB -0.667 18.312 19.000 -0.035 0.000 0.815 441 A HN 0.376 nan 8.150 nan 0.000 0.443 442 Y N -0.304 120.039 120.300 0.072 0.000 2.163 442 Y HA -0.058 4.483 4.550 -0.015 0.000 0.288 442 Y C 2.202 178.077 175.900 -0.042 0.000 1.136 442 Y CA 1.477 59.592 58.100 0.025 0.000 1.147 442 Y CB -0.365 38.106 38.460 0.017 0.000 0.987 442 Y HN 0.178 nan 8.280 nan 0.000 0.509 443 L N -1.119 120.107 121.223 0.005 0.000 2.093 443 L HA -0.216 4.114 4.340 -0.017 0.000 0.208 443 L C 2.241 179.039 176.870 -0.120 0.000 1.085 443 L CA 1.533 56.160 54.840 -0.353 0.000 0.755 443 L CB -0.561 40.832 42.059 -1.111 0.000 0.904 443 L HN 0.225 nan 8.230 nan 0.000 0.435 444 T N -1.190 113.433 114.554 0.115 0.000 2.777 444 T HA -0.205 4.135 4.350 -0.017 0.000 0.266 444 T C 1.999 176.837 174.700 0.229 0.000 1.040 444 T CA 1.167 63.468 62.100 0.335 0.000 1.141 444 T CB -0.105 68.948 68.868 0.308 0.000 0.868 444 T HN 0.242 nan 8.240 nan 0.000 0.444 445 R N 0.752 121.334 120.500 0.137 0.000 2.075 445 R HA 0.040 4.370 4.340 -0.017 0.000 0.232 445 R C 2.613 178.982 176.300 0.116 0.000 1.126 445 R CA 1.229 57.393 56.100 0.107 0.000 0.963 445 R CB -0.413 29.911 30.300 0.040 0.000 0.858 445 R HN 0.343 nan 8.270 nan 0.000 0.435 446 A N 0.918 123.803 122.820 0.107 0.000 1.908 446 A HA -0.249 4.060 4.320 -0.017 0.000 0.218 446 A C 2.020 179.689 177.584 0.141 0.000 1.181 446 A CA 1.827 53.925 52.037 0.101 0.000 0.627 446 A CB -0.612 18.415 19.000 0.045 0.000 0.818 446 A HN 0.609 nan 8.150 nan 0.000 0.445 447 E N -0.291 120.017 120.200 0.180 0.000 2.106 447 E HA -0.061 4.279 4.350 -0.017 0.000 0.192 447 E C 2.087 178.759 176.600 0.119 0.000 0.984 447 E CA 0.925 57.464 56.400 0.232 0.000 0.806 447 E CB -0.250 29.697 29.700 0.412 0.000 0.750 447 E HN 0.528 nan 8.360 nan 0.000 0.458 448 A N 1.083 123.978 122.820 0.126 0.000 1.898 448 A HA -0.123 4.187 4.320 -0.017 0.000 0.216 448 A C 2.146 179.739 177.584 0.015 0.000 1.181 448 A CA 1.110 53.187 52.037 0.067 0.000 0.620 448 A CB -0.523 18.607 19.000 0.217 0.000 0.819 448 A HN 0.324 nan 8.150 nan 0.000 0.442 449 I N -1.773 118.839 120.570 0.070 0.000 2.142 449 I HA -0.223 3.937 4.170 -0.017 0.000 0.240 449 I C 2.375 178.512 176.117 0.033 0.000 1.078 449 I CA 1.696 63.027 61.300 0.051 0.000 1.343 449 I CB -0.435 37.609 38.000 0.073 0.000 1.046 449 I HN 0.467 nan 8.210 nan 0.000 0.405 450 F N 2.255 122.175 119.950 -0.049 0.000 2.065 450 F HA -0.267 4.250 4.527 -0.016 0.000 0.298 450 F C 2.681 178.412 175.800 -0.114 0.000 1.112 450 F CA 1.785 59.750 58.000 -0.058 0.000 1.212 450 F CB -0.380 38.603 39.000 -0.029 0.000 0.975 450 F HN -0.144 nan 8.300 nan 0.000 0.476 451 R N -0.146 120.203 120.500 -0.253 0.000 2.193 451 R HA -0.131 4.199 4.340 -0.017 0.000 0.229 451 R C 1.846 177.929 176.300 -0.361 0.000 1.110 451 R CA 1.328 57.147 56.100 -0.468 0.000 0.988 451 R CB -0.420 29.432 30.300 -0.748 0.000 0.871 451 R HN 0.523 nan 8.270 nan 0.000 0.458 452 Q N -0.604 119.054 119.800 -0.237 0.000 2.365 452 Q HA 0.098 4.428 4.340 -0.017 0.000 0.203 452 Q C 0.560 176.478 176.000 -0.136 0.000 0.929 452 Q CA 0.376 56.109 55.803 -0.116 0.000 0.948 452 Q CB 1.031 29.750 28.738 -0.031 0.000 1.043 452 Q HN 0.526 nan 8.270 nan 0.000 0.505 453 G N 0.074 108.732 108.800 -0.236 0.000 2.136 453 G HA2 -0.228 3.722 3.960 -0.017 0.000 0.242 453 G HA3 -0.228 3.722 3.960 -0.017 0.000 0.242 453 G C 0.272 175.093 174.900 -0.131 0.000 0.989 453 G CA -0.163 44.810 45.100 -0.212 0.000 0.682 453 G HN 0.521 nan 8.290 nan 0.000 0.522 454 G N -0.891 107.853 108.800 -0.094 0.000 2.642 454 G HA2 0.534 4.484 3.960 -0.017 0.000 0.291 454 G HA3 0.534 4.484 3.960 -0.017 0.000 0.291 454 G C -0.840 174.070 174.900 0.017 0.000 1.345 454 G CA 0.191 45.274 45.100 -0.028 0.000 1.043 454 G HN 0.313 nan 8.290 nan 0.000 0.528 455 D N -0.485 119.937 120.400 0.037 0.000 2.396 455 D HA 0.484 5.114 4.640 -0.017 0.000 0.225 455 D C 0.797 177.143 176.300 0.077 0.000 1.121 455 D CA -0.201 53.836 54.000 0.062 0.000 0.853 455 D CB 1.077 41.901 40.800 0.040 0.000 1.043 455 D HN 0.345 nan 8.370 nan 0.000 0.500 456 A N 2.926 125.814 122.820 0.113 0.000 2.345 456 A HA 0.058 4.368 4.320 -0.017 0.000 0.225 456 A C 1.889 179.510 177.584 0.063 0.000 1.243 456 A CA 0.548 52.646 52.037 0.101 0.000 0.875 456 A CB -0.521 18.566 19.000 0.144 0.000 0.929 456 A HN 0.625 nan 8.150 nan 0.000 0.502 457 T N -2.612 111.972 114.554 0.050 0.000 2.720 457 T HA -0.110 4.230 4.350 -0.017 0.000 0.268 457 T C 1.948 176.658 174.700 0.015 0.000 1.037 457 T CA 1.751 63.864 62.100 0.021 0.000 1.144 457 T CB -0.873 68.005 68.868 0.018 0.000 0.864 457 T HN 0.385 nan 8.240 nan 0.000 0.444 458 G N 1.759 110.578 108.800 0.031 0.000 2.491 458 G HA2 -0.254 3.696 3.960 -0.017 0.000 0.218 458 G HA3 -0.254 3.696 3.960 -0.017 0.000 0.218 458 G C 1.413 176.338 174.900 0.043 0.000 1.180 458 G CA 1.139 46.260 45.100 0.035 0.000 0.774 458 G HN 0.478 nan 8.290 nan 0.000 0.562 459 D N 0.374 120.825 120.400 0.085 0.000 2.144 459 D HA -0.060 4.570 4.640 -0.017 0.000 0.200 459 D C 2.570 178.888 176.300 0.030 0.000 0.978 459 D CA 0.314 54.404 54.000 0.148 0.000 0.833 459 D CB -0.068 40.861 40.800 0.214 0.000 0.961 459 D HN 0.187 nan 8.370 nan 0.000 0.470 460 I N 1.390 121.957 120.570 -0.006 0.000 2.252 460 I HA -0.169 3.991 4.170 -0.017 0.000 0.245 460 I C 1.719 177.784 176.117 -0.087 0.000 1.102 460 I CA 0.905 62.168 61.300 -0.062 0.000 1.385 460 I CB -0.837 37.123 38.000 -0.067 0.000 1.064 460 I HN -0.008 nan 8.210 nan 0.000 0.414 461 N N 0.671 119.330 118.700 -0.069 0.000 2.459 461 N HA -0.165 4.564 4.740 -0.017 0.000 0.181 461 N C 1.730 177.173 175.510 -0.111 0.000 1.046 461 N CA 0.567 53.571 53.050 -0.078 0.000 0.904 461 N CB -0.021 38.435 38.487 -0.052 0.000 0.964 461 N HN 0.326 nan 8.380 nan 0.000 0.444 462 E N 0.893 120.998 120.200 -0.158 0.000 2.106 462 E HA 0.017 4.357 4.350 -0.017 0.000 0.192 462 E C 1.921 178.355 176.600 -0.278 0.000 0.984 462 E CA 0.721 56.960 56.400 -0.267 0.000 0.806 462 E CB -0.092 29.299 29.700 -0.515 0.000 0.750 462 E HN 0.302 nan 8.360 nan 0.000 0.458 463 L N -0.387 120.688 121.223 -0.247 0.000 2.095 463 L HA 0.002 4.332 4.340 -0.017 0.000 0.204 463 L C 2.498 179.291 176.870 -0.130 0.000 1.080 463 L CA 0.853 55.586 54.840 -0.178 0.000 0.759 463 L CB -0.281 41.693 42.059 -0.143 0.000 0.914 463 L HN 0.032 nan 8.230 nan 0.000 0.439 464 R N 0.292 120.719 120.500 -0.121 0.000 2.115 464 R HA -0.173 4.156 4.340 -0.017 0.000 0.230 464 R C 2.256 178.505 176.300 -0.085 0.000 1.111 464 R CA 1.095 57.134 56.100 -0.102 0.000 0.976 464 R CB -0.195 30.048 30.300 -0.094 0.000 0.870 464 R HN 0.291 nan 8.270 nan 0.000 0.445 465 K N 0.964 121.313 120.400 -0.086 0.000 2.062 465 K HA -0.124 4.186 4.320 -0.017 0.000 0.205 465 K C 2.266 178.832 176.600 -0.058 0.000 1.051 465 K CA 0.857 57.104 56.287 -0.067 0.000 0.941 465 K CB 0.014 32.473 32.500 -0.069 0.000 0.719 465 K HN -0.067 nan 8.250 nan 0.000 0.440 466 R N 0.895 121.354 120.500 -0.068 0.000 2.081 466 R HA -0.060 4.269 4.340 -0.017 0.000 0.235 466 R C 1.478 177.768 176.300 -0.017 0.000 1.131 466 R CA 1.642 57.720 56.100 -0.037 0.000 0.960 466 R CB -0.442 29.837 30.300 -0.036 0.000 0.856 466 R HN 0.267 nan 8.270 nan 0.000 0.436 467 A N 1.123 123.912 122.820 -0.052 0.000 2.276 467 A HA 0.060 4.370 4.320 -0.017 0.000 0.212 467 A C 0.011 177.563 177.584 -0.054 0.000 1.230 467 A CA 0.057 52.050 52.037 -0.073 0.000 0.844 467 A CB -0.302 18.600 19.000 -0.163 0.000 0.860 467 A HN 0.548 nan 8.150 nan 0.000 0.486 468 N N -0.841 117.835 118.700 -0.040 0.000 2.725 468 N HA -0.158 4.572 4.740 -0.017 0.000 0.251 468 N C -0.378 175.106 175.510 -0.043 0.000 1.031 468 N CA 0.931 53.961 53.050 -0.034 0.000 0.720 468 N CB -2.156 36.318 38.487 -0.021 0.000 0.930 468 N HN 0.522 nan 8.380 nan 0.000 0.543 469 C N 0.313 119.581 119.300 -0.053 0.000 2.637 469 C HA 0.158 4.608 4.460 -0.017 0.000 0.418 469 C C 2.488 177.449 174.990 -0.049 0.000 1.319 469 C CA 0.136 59.120 59.018 -0.056 0.000 1.949 469 C CB 0.611 28.311 27.740 -0.066 0.000 2.639 469 C HN 0.614 nan 8.230 nan 0.000 0.594 470 T N 0.413 114.937 114.554 -0.050 0.000 2.942 470 T HA -0.070 4.270 4.350 -0.017 0.000 0.265 470 T C 0.833 175.507 174.700 -0.044 0.000 1.062 470 T CA 0.560 62.635 62.100 -0.042 0.000 1.139 470 T CB 0.096 68.940 68.868 -0.040 0.000 0.883 470 T HN 0.726 nan 8.240 nan 0.000 0.468 471 R N 1.389 121.857 120.500 -0.055 0.000 2.254 471 R HA 0.373 4.703 4.340 -0.017 0.000 0.318 471 R C -0.744 175.522 176.300 -0.056 0.000 1.031 471 R CA -0.607 55.460 56.100 -0.055 0.000 0.905 471 R CB 0.464 30.724 30.300 -0.066 0.000 1.050 471 R HN 0.012 nan 8.270 nan 0.000 0.456 472 K N 2.874 123.245 120.400 -0.048 0.000 2.208 472 K HA 0.315 4.625 4.320 -0.017 0.000 0.247 472 K C -0.821 175.752 176.600 -0.045 0.000 0.953 472 K CA -0.873 55.386 56.287 -0.047 0.000 0.837 472 K CB 2.266 34.744 32.500 -0.037 0.000 1.131 472 K HN 0.346 nan 8.250 nan 0.000 0.431 473 V N 3.741 123.627 119.914 -0.047 0.000 2.498 473 V HA 0.033 4.142 4.120 -0.017 0.000 0.279 473 V C 1.177 177.257 176.094 -0.025 0.000 1.048 473 V CA -0.102 62.172 62.300 -0.042 0.000 0.967 473 V CB 1.304 33.096 31.823 -0.051 0.000 0.988 473 V HN 0.588 nan 8.190 nan 0.000 0.473 474 Q N 2.322 122.111 119.800 -0.018 0.000 2.297 474 Q HA 0.127 4.457 4.340 -0.017 0.000 0.203 474 Q C 0.792 176.796 176.000 0.005 0.000 0.931 474 Q CA 0.731 56.530 55.803 -0.006 0.000 0.885 474 Q CB 0.559 29.293 28.738 -0.006 0.000 0.991 474 Q HN 0.954 nan 8.270 nan 0.000 0.498 475 T N -2.919 111.639 114.554 0.007 0.000 2.889 475 T HA 0.593 4.933 4.350 -0.017 0.000 0.315 475 T C -0.624 174.089 174.700 0.021 0.000 1.291 475 T CA -0.813 61.305 62.100 0.030 0.000 1.028 475 T CB 1.842 70.735 68.868 0.041 0.000 1.235 475 T HN -0.192 nan 8.240 nan 0.000 0.491 476 V N 2.829 122.777 119.914 0.055 0.000 2.427 476 V HA 0.758 4.868 4.120 -0.017 0.000 0.286 476 V C 0.779 176.848 176.094 -0.041 0.000 1.034 476 V CA -0.349 61.938 62.300 -0.021 0.000 0.893 476 V CB 1.366 33.178 31.823 -0.019 0.000 0.982 476 V HN 1.290 nan 8.190 nan 0.000 0.452 477 T N -0.127 114.305 114.554 -0.203 0.000 2.930 477 T HA 0.412 4.752 4.350 -0.017 0.000 0.290 477 T C 0.824 175.257 174.700 -0.444 0.000 1.052 477 T CA -0.408 61.584 62.100 -0.180 0.000 1.017 477 T CB 1.980 70.827 68.868 -0.036 0.000 1.137 477 T HN 0.677 nan 8.240 nan 0.000 0.511 478 E N 0.129 120.170 120.200 -0.264 0.000 2.097 478 E HA -0.300 4.040 4.350 -0.017 0.000 0.196 478 E C 1.918 178.516 176.600 -0.003 0.000 1.000 478 E CA 1.568 57.926 56.400 -0.070 0.000 0.804 478 E CB -0.078 29.748 29.700 0.210 0.000 0.740 478 E HN 0.682 nan 8.360 nan 0.000 0.454 479 Q N 0.759 120.525 119.800 -0.057 0.000 2.084 479 Q HA -0.220 4.110 4.340 -0.017 0.000 0.202 479 Q C 1.840 177.741 176.000 -0.165 0.000 0.978 479 Q CA 2.076 57.807 55.803 -0.119 0.000 0.844 479 Q CB -0.174 28.505 28.738 -0.100 0.000 0.898 479 Q HN 0.240 nan 8.270 nan 0.000 0.426 480 E N -0.496 119.611 120.200 -0.155 0.000 2.072 480 E HA -0.114 4.226 4.350 -0.017 0.000 0.191 480 E C 1.787 178.291 176.600 -0.159 0.000 0.985 480 E CA 1.054 57.358 56.400 -0.158 0.000 0.801 480 E CB -0.293 29.319 29.700 -0.146 0.000 0.750 480 E HN 0.437 nan 8.360 nan 0.000 0.452 481 L N -0.164 120.968 121.223 -0.151 0.000 1.994 481 L HA -0.168 4.162 4.340 -0.017 0.000 0.208 481 L C 2.427 179.296 176.870 -0.002 0.000 1.071 481 L CA 1.043 55.852 54.840 -0.053 0.000 0.745 481 L CB -0.444 41.672 42.059 0.095 0.000 0.892 481 L HN 0.259 nan 8.230 nan 0.000 0.431 482 I N 0.098 120.524 120.570 -0.241 0.000 2.454 482 I HA -0.265 3.894 4.170 -0.017 0.000 0.254 482 I C 1.758 177.758 176.117 -0.196 0.000 1.156 482 I CA 1.562 62.579 61.300 -0.472 0.000 1.433 482 I CB -0.385 37.065 38.000 -0.916 0.000 1.082 482 I HN 0.187 nan 8.210 nan 0.000 0.432 483 D N -0.091 120.189 120.400 -0.201 0.000 2.149 483 D HA -0.162 4.468 4.640 -0.017 0.000 0.201 483 D C 2.093 178.300 176.300 -0.156 0.000 0.972 483 D CA 0.872 54.755 54.000 -0.195 0.000 0.835 483 D CB -0.014 40.654 40.800 -0.220 0.000 0.966 483 D HN 0.316 nan 8.370 nan 0.000 0.476 484 E N -0.653 119.470 120.200 -0.129 0.000 2.152 484 E HA -0.101 4.239 4.350 -0.017 0.000 0.192 484 E C 1.689 178.281 176.600 -0.013 0.000 0.983 484 E CA 0.818 57.140 56.400 -0.130 0.000 0.818 484 E CB -0.314 29.283 29.700 -0.173 0.000 0.758 484 E HN 0.384 nan 8.360 nan 0.000 0.467 485 W N 0.170 121.469 121.300 -0.002 0.000 2.374 485 W HA -0.089 4.561 4.660 -0.017 0.000 0.288 485 W C 2.236 178.856 176.519 0.169 0.000 1.218 485 W CA 1.184 58.606 57.345 0.128 0.000 1.245 485 W CB -0.071 29.407 29.460 0.032 0.000 1.126 485 W HN 0.175 nan 8.180 nan 0.000 0.545 486 A N 0.051 123.028 122.820 0.261 0.000 1.898 486 A HA -0.077 4.233 4.320 -0.017 0.000 0.214 486 A C 1.928 179.618 177.584 0.177 0.000 1.183 486 A CA 1.023 53.173 52.037 0.188 0.000 0.622 486 A CB -0.569 18.438 19.000 0.011 0.000 0.824 486 A HN 0.198 nan 8.150 nan 0.000 0.444 487 R N -0.668 119.800 120.500 -0.053 0.000 2.081 487 R HA -0.146 4.184 4.340 -0.017 0.000 0.235 487 R C 2.219 178.649 176.300 0.218 0.000 1.131 487 R CA 1.626 57.629 56.100 -0.161 0.000 0.960 487 R CB -0.153 29.879 30.300 -0.447 0.000 0.856 487 R HN 0.598 nan 8.270 nan 0.000 0.436 488 E N -0.028 120.262 120.200 0.149 0.000 2.051 488 E HA -0.079 4.261 4.350 -0.017 0.000 0.189 488 E C 0.666 177.278 176.600 0.019 0.000 0.979 488 E CA 1.250 57.680 56.400 0.049 0.000 0.803 488 E CB 0.090 29.749 29.700 -0.069 0.000 0.761 488 E HN 0.215 nan 8.360 nan 0.000 0.451 489 F N 0.121 120.301 119.950 0.383 0.000 2.639 489 F HA 0.204 4.724 4.527 -0.013 0.000 0.302 489 F C -0.312 175.670 175.800 0.303 0.000 1.097 489 F CA -0.798 57.413 58.000 0.352 0.000 1.294 489 F CB -0.207 39.039 39.000 0.410 0.000 1.027 489 F HN -0.044 nan 8.300 nan 0.000 0.550 490 Y N -0.569 119.929 120.300 0.330 0.000 2.811 490 Y HA 0.203 4.741 4.550 -0.020 0.000 0.334 490 Y C 0.854 176.956 175.900 0.335 0.000 1.247 490 Y CA -1.247 57.019 58.100 0.276 0.000 1.526 490 Y CB 0.162 38.760 38.460 0.229 0.000 1.284 490 Y HN 0.143 nan 8.280 nan 0.000 0.586 491 L N 2.488 123.943 121.223 0.386 0.000 3.730 491 L HA -0.262 4.067 4.340 -0.017 0.000 0.410 491 L C 0.087 177.440 176.870 0.805 0.000 1.234 491 L CA 1.029 56.201 54.840 0.553 0.000 0.911 491 L CB -1.255 41.169 42.059 0.608 0.000 1.942 491 L HN 0.923 nan 8.230 nan 0.000 0.860 492 E N -0.639 119.933 120.200 0.621 0.000 2.660 492 E HA 0.272 4.612 4.350 -0.017 0.000 0.216 492 E C 1.337 178.296 176.600 0.599 0.000 0.986 492 E CA 0.490 57.361 56.400 0.784 0.000 1.037 492 E CB 0.823 30.988 29.700 0.775 0.000 1.041 492 E HN 0.593 nan 8.360 nan 0.000 0.480 493 G N 3.004 111.966 108.800 0.270 0.000 2.176 493 G HA2 -0.350 3.600 3.960 -0.017 0.000 0.252 493 G HA3 -0.350 3.600 3.960 -0.017 0.000 0.252 493 G C 0.808 175.747 174.900 0.065 0.000 1.024 493 G CA 0.917 46.020 45.100 0.006 0.000 0.755 493 G HN 0.431 nan 8.290 nan 0.000 0.507 494 R N -1.667 118.879 120.500 0.076 0.000 2.517 494 R HA 0.419 4.749 4.340 -0.017 0.000 0.265 494 R C 1.910 178.196 176.300 -0.023 0.000 0.921 494 R CA 0.461 56.593 56.100 0.052 0.000 1.054 494 R CB -0.111 30.200 30.300 0.018 0.000 1.340 494 R HN 0.097 nan 8.270 nan 0.000 0.551 495 R N 2.649 123.140 120.500 -0.016 0.000 2.162 495 R HA -0.197 4.133 4.340 -0.017 0.000 0.245 495 R C 2.163 178.408 176.300 -0.091 0.000 1.129 495 R CA 2.610 58.686 56.100 -0.039 0.000 0.940 495 R CB -0.732 29.550 30.300 -0.030 0.000 0.875 495 R HN 0.394 nan 8.270 nan 0.000 0.437 496 R N -0.502 119.925 120.500 -0.123 0.000 2.113 496 R HA -0.176 4.154 4.340 -0.017 0.000 0.244 496 R C 2.342 178.492 176.300 -0.250 0.000 1.142 496 R CA 2.237 58.178 56.100 -0.264 0.000 0.953 496 R CB -0.777 29.305 30.300 -0.365 0.000 0.860 496 R HN 0.375 nan 8.270 nan 0.000 0.438 497 S N 0.284 115.897 115.700 -0.145 0.000 2.370 497 S HA -0.163 4.296 4.470 -0.017 0.000 0.226 497 S C 1.378 175.944 174.600 -0.057 0.000 1.033 497 S CA 1.796 59.957 58.200 -0.065 0.000 1.011 497 S CB -0.324 62.910 63.200 0.057 0.000 0.852 497 S HN 0.448 nan 8.310 nan 0.000 0.457 498 D N 1.083 121.399 120.400 -0.140 0.000 2.144 498 D HA -0.040 4.590 4.640 -0.017 0.000 0.200 498 D C 2.030 178.365 176.300 0.059 0.000 0.978 498 D CA 0.923 54.815 54.000 -0.180 0.000 0.833 498 D CB -0.380 40.111 40.800 -0.514 0.000 0.961 498 D HN 0.401 nan 8.370 nan 0.000 0.470 499 L N 0.580 121.824 121.223 0.036 0.000 2.046 499 L HA -0.149 4.181 4.340 -0.017 0.000 0.208 499 L C 2.630 179.676 176.870 0.295 0.000 1.077 499 L CA 0.630 55.586 54.840 0.193 0.000 0.747 499 L CB -0.391 41.826 42.059 0.263 0.000 0.896 499 L HN -0.077 nan 8.230 nan 0.000 0.432 500 V N -0.155 119.869 119.914 0.183 0.000 2.343 500 V HA -0.309 3.801 4.120 -0.017 0.000 0.247 500 V C 2.665 178.866 176.094 0.177 0.000 1.051 500 V CA 1.912 64.328 62.300 0.193 0.000 1.036 500 V CB -0.660 31.205 31.823 0.069 0.000 0.654 500 V HN 0.448 nan 8.190 nan 0.000 0.451 501 R N -0.655 119.934 120.500 0.148 0.000 2.096 501 R HA -0.148 4.182 4.340 -0.017 0.000 0.235 501 R C 1.897 178.261 176.300 0.106 0.000 1.127 501 R CA 1.751 57.904 56.100 0.088 0.000 0.968 501 R CB -0.225 30.100 30.300 0.041 0.000 0.861 501 R HN 0.457 nan 8.270 nan 0.000 0.440 502 F N 0.350 120.346 119.950 0.077 0.000 2.804 502 F HA 0.246 4.764 4.527 -0.016 0.000 0.303 502 F C 1.406 177.285 175.800 0.132 0.000 1.154 502 F CA 0.814 58.878 58.000 0.107 0.000 1.401 502 F CB 0.313 39.376 39.000 0.106 0.000 1.106 502 F HN 0.285 nan 8.300 nan 0.000 0.568 503 G N 0.735 109.701 108.800 0.276 0.000 2.305 503 G HA2 -0.343 3.607 3.960 -0.017 0.000 0.287 503 G HA3 -0.343 3.607 3.960 -0.017 0.000 0.287 503 G C 0.781 175.839 174.900 0.263 0.000 1.036 503 G CA 0.700 45.935 45.100 0.225 0.000 0.887 503 G HN 0.451 nan 8.290 nan 0.000 0.505 504 M N -1.634 118.176 119.600 0.351 0.000 2.306 504 M HA 0.332 4.801 4.480 -0.017 0.000 0.292 504 M C 1.734 178.304 176.300 0.450 0.000 1.018 504 M CA -0.282 55.257 55.300 0.399 0.000 1.007 504 M CB 0.240 33.146 32.600 0.509 0.000 1.510 504 M HN 0.183 nan 8.290 nan 0.000 0.537 505 F N 1.950 122.060 119.950 0.266 0.000 2.113 505 F HA -0.147 4.370 4.527 -0.017 0.000 0.297 505 F C 2.440 178.336 175.800 0.159 0.000 1.103 505 F CA 2.209 60.382 58.000 0.287 0.000 1.248 505 F CB -0.132 38.990 39.000 0.204 0.000 0.999 505 F HN 0.163 nan 8.300 nan 0.000 0.475 506 T N -3.447 111.053 114.554 -0.090 0.000 3.000 506 T HA 0.155 4.495 4.350 -0.017 0.000 0.248 506 T C 1.159 175.728 174.700 -0.218 0.000 1.034 506 T CA 0.409 62.338 62.100 -0.285 0.000 1.060 506 T CB -1.129 67.644 68.868 -0.160 0.000 0.983 506 T HN 0.297 nan 8.240 nan 0.000 0.482 507 T N 0.824 115.325 114.554 -0.088 0.000 2.698 507 T HA 0.254 4.593 4.350 -0.017 0.000 0.295 507 T C 0.907 175.545 174.700 -0.103 0.000 1.007 507 T CA -0.542 61.517 62.100 -0.069 0.000 0.980 507 T CB 0.270 69.148 68.868 0.018 0.000 1.036 507 T HN 0.015 nan 8.240 nan 0.000 0.526 508 N N -0.527 118.133 118.700 -0.068 0.000 2.398 508 N HA 0.038 4.767 4.740 -0.017 0.000 0.188 508 N C 1.521 177.035 175.510 0.007 0.000 1.122 508 N CA 0.085 53.093 53.050 -0.069 0.000 0.866 508 N CB -0.086 38.364 38.487 -0.062 0.000 0.970 508 N HN 0.650 nan 8.380 nan 0.000 0.462 509 K N -0.100 120.337 120.400 0.061 0.000 2.211 509 K HA -0.128 4.182 4.320 -0.017 0.000 0.204 509 K C -0.216 176.520 176.600 0.226 0.000 1.047 509 K CA 1.000 57.363 56.287 0.128 0.000 0.935 509 K CB 0.198 32.791 32.500 0.155 0.000 0.728 509 K HN 0.253 nan 8.250 nan 0.000 0.452 510 Y N 0.013 120.346 120.300 0.055 0.000 2.287 510 Y HA 0.281 4.821 4.550 -0.018 0.000 0.321 510 Y C -1.912 174.004 175.900 0.026 0.000 1.173 510 Y CA -1.289 56.879 58.100 0.112 0.000 1.124 510 Y CB 0.929 39.533 38.460 0.240 0.000 1.201 510 Y HN -0.236 nan 8.280 nan 0.000 0.421 511 L N 6.587 127.808 121.223 -0.004 0.000 2.322 511 L HA 0.519 4.849 4.340 -0.017 0.000 0.281 511 L C -1.146 175.575 176.870 -0.248 0.000 1.014 511 L CA -0.735 53.867 54.840 -0.396 0.000 0.815 511 L CB 1.152 43.042 42.059 -0.281 0.000 1.247 511 L HN 0.668 nan 8.230 nan 0.000 0.421 512 W N 1.709 122.794 121.300 -0.357 0.000 2.882 512 W HA 0.490 5.141 4.660 -0.015 0.000 0.345 512 W C -0.500 175.916 176.519 -0.171 0.000 1.125 512 W CA -1.208 56.001 57.345 -0.227 0.000 1.167 512 W CB 0.270 29.552 29.460 -0.297 0.000 1.431 512 W HN 0.505 nan 8.180 nan 0.000 0.543 513 D N 0.512 120.982 120.400 0.118 0.000 2.531 513 D HA -0.191 4.439 4.640 -0.017 0.000 0.239 513 D C -0.035 176.303 176.300 0.063 0.000 1.144 513 D CA 0.424 54.371 54.000 -0.088 0.000 0.869 513 D CB -0.035 40.754 40.800 -0.018 0.000 1.160 513 D HN 0.870 nan 8.370 nan 0.000 0.484 514 W N -0.214 121.078 121.300 -0.012 0.000 2.303 514 W HA -0.246 4.403 4.660 -0.018 0.000 0.267 514 W C 0.706 177.155 176.519 -0.116 0.000 1.054 514 W CA 0.617 57.948 57.345 -0.024 0.000 0.501 514 W CB -1.565 27.935 29.460 0.066 0.000 2.076 514 W HN 0.500 nan 8.180 nan 0.000 1.317 515 K N 1.606 121.849 120.400 -0.261 0.000 2.451 515 K HA 0.363 4.673 4.320 -0.017 0.000 0.280 515 K C 1.378 177.723 176.600 -0.424 0.000 1.020 515 K CA 1.070 56.989 56.287 -0.613 0.000 1.008 515 K CB 0.327 31.760 32.500 -1.778 0.000 0.917 515 K HN 0.467 nan 8.250 nan 0.000 0.478 516 G N 2.780 111.369 108.800 -0.353 0.000 2.187 516 G HA2 -0.281 3.668 3.960 -0.017 0.000 0.261 516 G HA3 -0.281 3.668 3.960 -0.017 0.000 0.261 516 G C 0.772 175.565 174.900 -0.178 0.000 1.000 516 G CA 0.516 45.417 45.100 -0.331 0.000 0.718 516 G HN 1.593 nan 8.290 nan 0.000 0.519 517 G N -2.169 106.611 108.800 -0.034 0.000 2.176 517 G HA2 0.230 4.180 3.960 -0.017 0.000 0.253 517 G HA3 0.230 4.180 3.960 -0.017 0.000 0.253 517 G C 0.545 175.549 174.900 0.174 0.000 0.979 517 G CA 1.187 46.352 45.100 0.109 0.000 0.641 517 G HN 2.325 nan 8.290 nan 0.000 0.530 518 A N -0.166 122.648 122.820 -0.010 0.000 2.317 518 A HA 0.820 5.130 4.320 -0.017 0.000 0.327 518 A C 1.154 178.418 177.584 -0.533 0.000 1.178 518 A CA 0.581 52.517 52.037 -0.169 0.000 0.817 518 A CB 1.001 19.877 19.000 -0.207 0.000 1.189 518 A HN 0.879 nan 8.150 nan 0.000 0.489 519 M N 2.002 121.077 119.600 -0.876 0.000 2.204 519 M HA -0.248 4.222 4.480 -0.017 0.000 0.255 519 M C 0.699 176.456 176.300 -0.906 0.000 1.073 519 M CA 2.318 56.769 55.300 -1.415 0.000 1.084 519 M CB -0.164 31.983 32.600 -0.756 0.000 1.289 519 M HN 0.811 nan 8.290 nan 0.000 0.419 520 N N 0.411 118.804 118.700 -0.512 0.000 2.336 520 N HA 0.205 4.935 4.740 -0.017 0.000 0.189 520 N C 0.304 175.616 175.510 -0.330 0.000 1.113 520 N CA 0.972 53.815 53.050 -0.345 0.000 0.858 520 N CB 0.601 38.951 38.487 -0.229 0.000 0.970 520 N HN 0.621 nan 8.380 nan 0.000 0.471 521 G N -0.046 108.513 108.800 -0.401 0.000 2.719 521 G HA2 -0.108 3.842 3.960 -0.017 0.000 0.686 521 G HA3 -0.108 3.842 3.960 -0.017 0.000 0.686 521 G C -0.759 173.917 174.900 -0.374 0.000 1.201 521 G CA -0.282 44.551 45.100 -0.444 0.000 0.768 521 G HN 0.234 nan 8.290 nan 0.000 0.629 522 T N -0.371 113.936 114.554 -0.411 0.000 2.802 522 T HA 0.825 5.165 4.350 -0.017 0.000 0.311 522 T C 0.632 175.101 174.700 -0.385 0.000 1.405 522 T CA 0.832 62.736 62.100 -0.327 0.000 1.016 522 T CB 1.228 69.948 68.868 -0.246 0.000 1.352 522 T HN 2.263 nan 8.240 nan 0.000 0.498 523 S N 1.169 116.682 115.700 -0.311 0.000 2.645 523 S HA 0.821 5.281 4.470 -0.017 0.000 0.266 523 S C 0.216 174.625 174.600 -0.319 0.000 1.258 523 S CA -0.063 57.943 58.200 -0.322 0.000 0.990 523 S CB 0.843 63.905 63.200 -0.230 0.000 0.967 523 S HN 1.361 nan 8.310 nan 0.000 0.556 524 V N -2.799 116.909 119.914 -0.343 0.000 3.160 524 V HA 0.924 5.033 4.120 -0.017 0.000 0.310 524 V C 0.181 176.106 176.094 -0.282 0.000 1.181 524 V CA -1.170 60.922 62.300 -0.347 0.000 1.047 524 V CB 0.774 32.271 31.823 -0.543 0.000 1.068 524 V HN 1.424 nan 8.190 nan 0.000 0.441 525 A N 1.281 123.925 122.820 -0.293 0.000 2.561 525 A HA 0.379 4.688 4.320 -0.017 0.000 0.234 525 A C 1.576 178.931 177.584 -0.382 0.000 1.055 525 A CA 0.579 52.368 52.037 -0.413 0.000 0.756 525 A CB 0.021 18.508 19.000 -0.856 0.000 0.986 525 A HN 2.101 nan 8.150 nan 0.000 0.505 526 S N 1.304 116.872 115.700 -0.220 0.000 2.469 526 S HA -0.215 4.245 4.470 -0.017 0.000 0.238 526 S C 1.371 175.950 174.600 -0.035 0.000 0.998 526 S CA 1.536 59.686 58.200 -0.083 0.000 0.957 526 S CB -0.766 62.427 63.200 -0.012 0.000 0.764 526 S HN 1.157 nan 8.310 nan 0.000 0.514 527 Y N -0.608 119.631 120.300 -0.102 0.000 2.571 527 Y HA 0.282 4.822 4.550 -0.017 0.000 0.294 527 Y C 1.382 177.190 175.900 -0.152 0.000 1.141 527 Y CA -0.562 57.438 58.100 -0.167 0.000 1.308 527 Y CB -1.079 37.165 38.460 -0.360 0.000 1.002 527 Y HN 0.188 nan 8.280 nan 0.000 0.551 528 Y N 1.360 121.541 120.300 -0.198 0.000 2.578 528 Y HA 0.034 4.574 4.550 -0.017 0.000 0.297 528 Y C 1.427 177.499 175.900 0.285 0.000 1.176 528 Y CA 0.110 58.201 58.100 -0.015 0.000 1.315 528 Y CB -0.447 37.760 38.460 -0.422 0.000 1.031 528 Y HN 0.322 nan 8.280 nan 0.000 0.524 529 N N 0.427 119.353 118.700 0.377 0.000 2.550 529 N HA -0.048 4.682 4.740 -0.017 0.000 0.186 529 N C -0.142 175.523 175.510 0.259 0.000 1.110 529 N CA 0.815 54.093 53.050 0.380 0.000 0.912 529 N CB 0.198 38.850 38.487 0.276 0.000 0.968 529 N HN 0.325 nan 8.380 nan 0.000 0.448 530 K N -0.058 120.531 120.400 0.316 0.000 2.422 530 K HA 0.273 4.582 4.320 -0.017 0.000 0.251 530 K C -1.140 175.654 176.600 0.324 0.000 0.933 530 K CA -0.646 55.792 56.287 0.252 0.000 0.798 530 K CB 1.732 34.403 32.500 0.285 0.000 1.238 530 K HN -0.150 nan 8.250 nan 0.000 0.428 531 Y N 2.510 122.834 120.300 0.040 0.000 2.314 531 Y HA 0.120 4.660 4.550 -0.017 0.000 0.334 531 Y C -1.736 174.124 175.900 -0.067 0.000 1.266 531 Y CA -1.244 56.796 58.100 -0.099 0.000 1.391 531 Y CB 0.383 38.392 38.460 -0.751 0.000 1.306 531 Y HN 0.411 nan 8.280 nan 0.000 0.558 532 P HA 0.122 nan 4.420 nan 0.000 0.278 532 P C -0.765 176.541 177.300 0.010 0.000 1.258 532 P CA -0.250 62.573 63.100 -0.462 0.000 0.811 532 P CB 1.192 32.267 31.700 -1.041 0.000 1.063 533 I N 2.323 122.839 120.570 -0.090 0.000 2.496 533 I HA 0.155 4.314 4.170 -0.017 0.000 0.285 533 I C -1.973 173.927 176.117 -0.363 0.000 1.080 533 I CA -2.605 58.517 61.300 -0.297 0.000 1.404 533 I CB -0.398 37.456 38.000 -0.244 0.000 1.403 533 I HN 0.158 nan 8.210 nan 0.000 0.539 534 P HA -0.063 nan 4.420 nan 0.000 0.262 534 P C 1.162 178.316 177.300 -0.244 0.000 1.182 534 P CA 0.246 63.136 63.100 -0.349 0.000 0.761 534 P CB 0.706 32.164 31.700 -0.403 0.000 0.795 535 V N 3.647 123.478 119.914 -0.139 0.000 2.469 535 V HA -0.275 3.835 4.120 -0.017 0.000 0.251 535 V C 2.019 178.065 176.094 -0.079 0.000 1.064 535 V CA 2.861 65.108 62.300 -0.089 0.000 1.066 535 V CB -1.072 30.723 31.823 -0.047 0.000 0.667 535 V HN 0.728 nan 8.190 nan 0.000 0.461 536 S N -0.809 114.845 115.700 -0.076 0.000 2.382 536 S HA -0.258 4.202 4.470 -0.017 0.000 0.228 536 S C 1.777 176.351 174.600 -0.044 0.000 1.027 536 S CA 1.874 60.048 58.200 -0.043 0.000 0.991 536 S CB -0.645 62.543 63.200 -0.019 0.000 0.823 536 S HN 0.742 nan 8.310 nan 0.000 0.469 537 D N 0.789 121.136 120.400 -0.089 0.000 2.249 537 D HA 0.109 4.738 4.640 -0.017 0.000 0.205 537 D C 1.813 178.075 176.300 -0.062 0.000 0.962 537 D CA 0.458 54.425 54.000 -0.055 0.000 0.860 537 D CB -0.134 40.622 40.800 -0.073 0.000 0.955 537 D HN 0.304 nan 8.370 nan 0.000 0.505 538 I N 1.048 121.560 120.570 -0.095 0.000 2.226 538 I HA -0.209 3.950 4.170 -0.017 0.000 0.245 538 I C 1.733 177.826 176.117 -0.039 0.000 1.100 538 I CA 1.017 62.277 61.300 -0.067 0.000 1.374 538 I CB -0.979 36.978 38.000 -0.071 0.000 1.057 538 I HN 0.135 nan 8.210 nan 0.000 0.413 539 N N 1.184 119.863 118.700 -0.036 0.000 2.142 539 N HA -0.139 4.590 4.740 -0.017 0.000 0.186 539 N C 1.511 177.011 175.510 -0.016 0.000 1.023 539 N CA 1.242 54.279 53.050 -0.022 0.000 0.852 539 N CB -0.516 37.960 38.487 -0.019 0.000 0.998 539 N HN 0.544 nan 8.380 nan 0.000 0.424 540 N N -0.057 118.634 118.700 -0.014 0.000 2.376 540 N HA -0.053 4.677 4.740 -0.017 0.000 0.177 540 N C -0.080 175.426 175.510 -0.008 0.000 1.024 540 N CA 0.283 53.329 53.050 -0.007 0.000 0.893 540 N CB 0.124 38.612 38.487 0.001 0.000 0.980 540 N HN 0.057 nan 8.380 nan 0.000 0.439 541 N N 0.943 119.638 118.700 -0.008 0.000 2.623 541 N HA 0.095 4.825 4.740 -0.017 0.000 0.256 541 N C 0.420 175.923 175.510 -0.012 0.000 1.045 541 N CA -0.472 52.573 53.050 -0.008 0.000 0.863 541 N CB 0.711 39.198 38.487 -0.000 0.000 1.182 541 N HN 0.107 nan 8.380 nan 0.000 0.523 542 R N 2.310 122.803 120.500 -0.012 0.000 2.293 542 R HA 0.001 4.331 4.340 -0.017 0.000 0.219 542 R C 0.163 176.457 176.300 -0.011 0.000 1.091 542 R CA 1.072 57.165 56.100 -0.012 0.000 1.004 542 R CB -0.335 29.959 30.300 -0.011 0.000 0.865 542 R HN 0.454 nan 8.270 nan 0.000 0.469 543 N N -0.172 118.522 118.700 -0.010 0.000 2.396 543 N HA 0.011 4.741 4.740 -0.017 0.000 0.180 543 N C -0.089 175.415 175.510 -0.009 0.000 1.028 543 N CA 0.322 53.366 53.050 -0.009 0.000 0.893 543 N CB 0.108 38.590 38.487 -0.009 0.000 0.967 543 N HN 0.100 nan 8.380 nan 0.000 0.440 544 M N 1.098 120.693 119.600 -0.010 0.000 2.188 544 M HA 0.184 4.653 4.480 -0.017 0.000 0.357 544 M C -0.028 176.264 176.300 -0.013 0.000 1.204 544 M CA -0.398 54.896 55.300 -0.010 0.000 1.095 544 M CB 0.937 33.532 32.600 -0.008 0.000 1.604 544 M HN -0.076 nan 8.290 nan 0.000 0.464 545 S N 2.238 117.935 115.700 -0.005 0.000 2.509 545 S HA 0.570 5.030 4.470 -0.017 0.000 0.297 545 S C -0.384 174.219 174.600 0.004 0.000 1.118 545 S CA -0.884 57.315 58.200 -0.002 0.000 1.074 545 S CB 2.070 65.274 63.200 0.006 0.000 1.038 545 S HN 0.590 nan 8.310 nan 0.000 0.498 546 Q N 1.935 121.736 119.800 0.001 0.000 2.421 546 Q HA 0.261 4.591 4.340 -0.017 0.000 0.255 546 Q C -0.375 175.656 176.000 0.052 0.000 1.013 546 Q CA 0.293 56.102 55.803 0.009 0.000 0.895 546 Q CB 0.369 29.108 28.738 0.003 0.000 1.271 546 Q HN 0.737 nan 8.270 nan 0.000 0.460 547 N N 2.138 120.896 118.700 0.098 0.000 2.508 547 N HA 0.005 4.735 4.740 -0.017 0.000 0.264 547 N C -0.691 174.918 175.510 0.165 0.000 1.216 547 N CA -0.092 53.060 53.050 0.170 0.000 0.943 547 N CB 0.580 39.227 38.487 0.267 0.000 1.113 547 N HN 0.646 nan 8.380 nan 0.000 0.447 548 E N 0.190 120.451 120.200 0.102 0.000 2.502 548 E HA 0.110 4.450 4.350 -0.017 0.000 0.261 548 E C 0.931 177.449 176.600 -0.138 0.000 0.974 548 E CA 0.854 57.259 56.400 0.009 0.000 0.936 548 E CB 0.099 29.817 29.700 0.030 0.000 0.926 548 E HN 0.732 nan 8.360 nan 0.000 0.459 549 G N 3.037 111.637 108.800 -0.333 0.000 2.399 549 G HA2 -0.309 3.641 3.960 -0.017 0.000 0.216 549 G HA3 -0.309 3.641 3.960 -0.017 0.000 0.216 549 G C -0.337 173.783 174.900 -1.301 0.000 1.096 549 G CA 0.149 44.689 45.100 -0.934 0.000 0.650 549 G HN 0.566 nan 8.290 nan 0.000 0.512 550 Y N 2.317 122.145 120.300 -0.787 0.000 2.326 550 Y HA 0.563 5.103 4.550 -0.017 0.000 0.333 550 Y C 1.376 177.112 175.900 -0.273 0.000 1.240 550 Y CA 0.082 57.881 58.100 -0.501 0.000 1.365 550 Y CB 0.678 38.996 38.460 -0.237 0.000 1.289 550 Y HN 0.184 nan 8.280 nan 0.000 0.548 551 K N 0.000 120.392 120.400 -0.013 0.000 2.780 551 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 551 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 551 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 551 K HN 0.000 nan 8.250 nan 0.000 0.543