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 3ck8_1_A DATA FIRST_RESID 37 DATA SEQUENCE QTGGSFDQQG VFVKGYAMLG VTXXXXXXXX XXXXXXDEGE 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 0.000 176.192 176.000 0.319 0.000 1.003 37 Q CA 0.000 55.904 55.803 0.168 0.000 1.022 37 Q CB 0.000 28.819 28.738 0.135 0.000 1.108 38 T N -2.005 112.684 114.554 0.225 0.000 2.804 38 T HA 0.888 5.227 4.350 -0.019 0.000 0.290 38 T C 0.718 175.480 174.700 0.103 0.000 1.099 38 T CA 0.139 62.338 62.100 0.165 0.000 1.011 38 T CB 1.779 70.681 68.868 0.057 0.000 1.291 38 T HN 1.095 nan 8.240 nan 0.000 0.523 39 G N 0.735 109.541 108.800 0.009 0.000 2.596 39 G HA2 -0.197 3.751 3.960 -0.019 0.000 0.304 39 G HA3 -0.197 3.751 3.960 -0.019 0.000 0.304 39 G C 1.220 176.168 174.900 0.081 0.000 1.189 39 G CA 0.767 45.875 45.100 0.014 0.000 0.986 39 G HN 1.842 nan 8.290 nan 0.000 0.548 40 G N -0.714 108.120 108.800 0.056 0.000 2.448 40 G HA2 0.136 4.084 3.960 -0.019 0.000 0.219 40 G HA3 0.136 4.084 3.960 -0.019 0.000 0.219 40 G C 1.923 176.866 174.900 0.071 0.000 1.127 40 G CA 2.034 47.166 45.100 0.055 0.000 0.766 40 G HN 1.143 nan 8.290 nan 0.000 0.552 41 S N -0.279 115.476 115.700 0.093 0.000 2.528 41 S HA 0.190 4.648 4.470 -0.019 0.000 0.219 41 S C 0.448 175.129 174.600 0.136 0.000 0.985 41 S CA -0.749 57.506 58.200 0.092 0.000 0.914 41 S CB -0.034 63.216 63.200 0.084 0.000 0.776 41 S HN 0.314 nan 8.310 nan 0.000 0.526 42 F N 4.157 124.117 119.950 0.016 0.000 2.538 42 F HA 0.155 4.670 4.527 -0.019 0.000 0.382 42 F C 0.226 176.041 175.800 0.025 0.000 1.069 42 F CA -1.429 56.585 58.000 0.023 0.000 1.138 42 F CB 0.092 39.060 39.000 -0.053 0.000 1.068 42 F HN -0.093 nan 8.300 nan 0.000 0.556 43 D N 5.758 125.900 120.400 -0.430 0.000 2.517 43 D HA 0.030 4.659 4.640 -0.019 0.000 0.220 43 D C 1.256 177.164 176.300 -0.654 0.000 1.158 43 D CA 0.187 53.960 54.000 -0.378 0.000 0.992 43 D CB 0.330 41.030 40.800 -0.168 0.000 1.058 43 D HN 0.824 nan 8.370 nan 0.000 0.516 44 Q N 1.721 121.038 119.800 -0.804 0.000 2.029 44 Q HA -0.351 3.978 4.340 -0.019 0.000 0.209 44 Q C 1.527 177.535 176.000 0.012 0.000 0.999 44 Q CA 1.851 57.329 55.803 -0.540 0.000 0.857 44 Q CB 0.112 28.771 28.738 -0.130 0.000 0.926 44 Q HN 0.454 nan 8.270 nan 0.000 0.415 45 Q N -0.325 119.484 119.800 0.016 0.000 2.077 45 Q HA -0.136 4.192 4.340 -0.019 0.000 0.206 45 Q C 1.875 177.965 176.000 0.151 0.000 0.989 45 Q CA 2.366 58.245 55.803 0.127 0.000 0.853 45 Q CB -1.040 27.735 28.738 0.062 0.000 0.907 45 Q HN 0.502 nan 8.270 nan 0.000 0.418 46 G N -0.582 108.239 108.800 0.035 0.000 2.418 46 G HA2 -0.192 3.757 3.960 -0.019 0.000 0.217 46 G HA3 -0.192 3.757 3.960 -0.019 0.000 0.217 46 G C 1.447 176.376 174.900 0.049 0.000 1.158 46 G CA 1.052 46.167 45.100 0.024 0.000 0.771 46 G HN 0.319 nan 8.290 nan 0.000 0.545 47 V N 0.389 120.340 119.914 0.061 0.000 2.515 47 V HA -0.080 4.028 4.120 -0.019 0.000 0.250 47 V C 2.286 178.478 176.094 0.164 0.000 1.058 47 V CA 1.517 63.915 62.300 0.164 0.000 1.064 47 V CB -0.587 31.429 31.823 0.321 0.000 0.675 47 V HN 0.372 nan 8.190 nan 0.000 0.461 48 F N 1.069 121.039 119.950 0.033 0.000 2.102 48 F HA -0.169 4.346 4.527 -0.019 0.000 0.298 48 F C 2.215 177.995 175.800 -0.034 0.000 1.105 48 F CA 1.809 59.684 58.000 -0.209 0.000 1.239 48 F CB -0.528 38.434 39.000 -0.063 0.000 0.991 48 F HN -0.019 nan 8.300 nan 0.000 0.474 49 V N 1.148 121.007 119.914 -0.092 0.000 2.343 49 V HA -0.326 3.783 4.120 -0.019 0.000 0.247 49 V C 2.521 178.552 176.094 -0.105 0.000 1.051 49 V CA 2.302 64.513 62.300 -0.148 0.000 1.036 49 V CB -0.900 30.906 31.823 -0.028 0.000 0.654 49 V HN 0.391 nan 8.190 nan 0.000 0.451 50 K N 0.507 120.870 120.400 -0.061 0.000 2.147 50 K HA -0.142 4.167 4.320 -0.019 0.000 0.205 50 K C 2.119 178.668 176.600 -0.084 0.000 1.049 50 K CA 1.555 57.811 56.287 -0.051 0.000 0.936 50 K CB -0.560 31.927 32.500 -0.022 0.000 0.722 50 K HN 0.476 nan 8.250 nan 0.000 0.446 51 G N 0.059 108.785 108.800 -0.124 0.000 2.440 51 G HA2 -0.261 3.687 3.960 -0.019 0.000 0.218 51 G HA3 -0.261 3.687 3.960 -0.019 0.000 0.218 51 G C 1.087 175.916 174.900 -0.119 0.000 1.154 51 G CA 0.897 45.944 45.100 -0.088 0.000 0.767 51 G HN 0.343 nan 8.290 nan 0.000 0.552 52 Y N 0.936 121.106 120.300 -0.217 0.000 2.337 52 Y HA 0.223 4.762 4.550 -0.019 0.000 0.293 52 Y C 3.066 178.880 175.900 -0.143 0.000 1.123 52 Y CA 0.562 58.542 58.100 -0.201 0.000 1.201 52 Y CB -0.178 38.103 38.460 -0.299 0.000 1.011 52 Y HN 0.253 nan 8.280 nan 0.000 0.545 53 A N 0.016 122.845 122.820 0.016 0.000 1.978 53 A HA -0.245 4.063 4.320 -0.019 0.000 0.220 53 A C 2.157 179.729 177.584 -0.020 0.000 1.170 53 A CA 1.792 53.821 52.037 -0.014 0.000 0.636 53 A CB -0.816 18.165 19.000 -0.032 0.000 0.810 53 A HN 0.469 nan 8.150 nan 0.000 0.448 54 M N -0.554 119.020 119.600 -0.043 0.000 2.435 54 M HA -0.096 4.372 4.480 -0.019 0.000 0.262 54 M C 1.689 177.975 176.300 -0.023 0.000 1.065 54 M CA 0.941 56.219 55.300 -0.036 0.000 1.076 54 M CB -0.433 32.105 32.600 -0.104 0.000 1.403 54 M HN 0.399 nan 8.290 nan 0.000 0.454 55 L N -1.359 119.823 121.223 -0.068 0.000 2.179 55 L HA -0.011 4.317 4.340 -0.019 0.000 0.208 55 L C 2.206 179.188 176.870 0.186 0.000 1.096 55 L CA 1.053 55.845 54.840 -0.080 0.000 0.779 55 L CB -0.523 41.470 42.059 -0.109 0.000 0.922 55 L HN 0.375 nan 8.230 nan 0.000 0.443 56 G N -0.818 108.031 108.800 0.082 0.000 3.228 56 G HA2 0.340 4.289 3.960 -0.019 0.000 0.245 56 G HA3 0.340 4.289 3.960 -0.019 0.000 0.245 56 G C 0.070 174.974 174.900 0.006 0.000 1.051 56 G CA 0.436 45.569 45.100 0.055 0.000 0.809 56 G HN 0.108 nan 8.290 nan 0.000 0.531 57 V N -1.566 118.348 119.914 -0.000 0.000 3.040 57 V HA 0.917 5.026 4.120 -0.019 0.000 0.312 57 V C -0.143 175.928 176.094 -0.038 0.000 1.115 57 V CA -0.185 62.090 62.300 -0.042 0.000 0.998 57 V CB 1.341 33.126 31.823 -0.063 0.000 1.042 57 V HN 0.219 nan 8.190 nan 0.000 0.433 74 E N 0.149 120.233 120.200 -0.194 0.000 2.299 74 E HA 0.028 4.367 4.350 -0.019 0.000 0.193 74 E C 1.386 177.879 176.600 -0.178 0.000 0.998 74 E CA 0.777 57.063 56.400 -0.190 0.000 0.851 74 E CB -0.107 29.527 29.700 -0.111 0.000 0.795 74 E HN 0.490 nan 8.360 nan 0.000 0.492 75 G N 0.383 109.110 108.800 -0.121 0.000 2.813 75 G HA2 -0.108 3.840 3.960 -0.019 0.000 0.209 75 G HA3 -0.108 3.840 3.960 -0.019 0.000 0.209 75 G C 1.248 176.025 174.900 -0.205 0.000 1.150 75 G CA -0.066 45.019 45.100 -0.025 0.000 0.785 75 G HN 0.147 nan 8.290 nan 0.000 0.535 76 E N 0.506 120.457 120.200 -0.415 0.000 2.364 76 E HA -0.021 4.317 4.350 -0.019 0.000 0.196 76 E C 1.964 178.105 176.600 -0.764 0.000 0.990 76 E CA 0.535 56.556 56.400 -0.632 0.000 0.886 76 E CB 0.395 29.530 29.700 -0.942 0.000 0.866 76 E HN 0.491 nan 8.360 nan 0.000 0.493 77 S N -0.002 115.286 115.700 -0.687 0.000 2.582 77 S HA 0.249 4.707 4.470 -0.019 0.000 0.234 77 S C 0.895 175.323 174.600 -0.287 0.000 0.961 77 S CA -0.313 57.549 58.200 -0.564 0.000 0.953 77 S CB 0.400 63.242 63.200 -0.596 0.000 0.800 77 S HN 0.093 nan 8.310 nan 0.000 0.471 78 G N 0.882 109.544 108.800 -0.229 0.000 2.606 78 G HA2 0.369 4.318 3.960 -0.019 0.000 0.252 78 G HA3 0.369 4.318 3.960 -0.019 0.000 0.252 78 G C 0.256 175.119 174.900 -0.062 0.000 1.206 78 G CA -0.668 44.371 45.100 -0.100 0.000 0.861 78 G HN 0.267 nan 8.290 nan 0.000 0.561 79 F N 0.997 120.896 119.950 -0.086 0.000 2.095 79 F HA -0.184 4.331 4.527 -0.020 0.000 0.298 79 F C 2.150 177.874 175.800 -0.127 0.000 1.104 79 F CA 1.976 59.911 58.000 -0.109 0.000 1.232 79 F CB -0.387 38.585 39.000 -0.047 0.000 0.987 79 F HN 0.526 nan 8.300 nan 0.000 0.475 80 Y N 0.872 120.982 120.300 -0.317 0.000 2.163 80 Y HA -0.177 4.362 4.550 -0.019 0.000 0.288 80 Y C 2.920 178.643 175.900 -0.295 0.000 1.136 80 Y CA 2.229 60.101 58.100 -0.379 0.000 1.147 80 Y CB -0.529 37.888 38.460 -0.072 0.000 0.987 80 Y HN 0.064 nan 8.280 nan 0.000 0.509 81 R N -0.246 120.122 120.500 -0.221 0.000 2.081 81 R HA -0.161 4.167 4.340 -0.019 0.000 0.235 81 R C 2.269 178.409 176.300 -0.267 0.000 1.131 81 R CA 2.212 58.105 56.100 -0.346 0.000 0.960 81 R CB -0.568 29.423 30.300 -0.515 0.000 0.856 81 R HN 0.547 nan 8.270 nan 0.000 0.436 82 T N -1.866 112.517 114.554 -0.284 0.000 2.708 82 T HA -0.157 4.181 4.350 -0.019 0.000 0.266 82 T C 2.031 176.557 174.700 -0.289 0.000 1.037 82 T CA 1.794 63.763 62.100 -0.217 0.000 1.146 82 T CB -0.937 67.829 68.868 -0.169 0.000 0.865 82 T HN 0.468 nan 8.240 nan 0.000 0.435 83 T N -0.291 113.982 114.554 -0.468 0.000 2.821 83 T HA -0.031 4.308 4.350 -0.019 0.000 0.267 83 T C 1.671 176.198 174.700 -0.290 0.000 1.046 83 T CA 0.946 62.762 62.100 -0.473 0.000 1.139 83 T CB -0.993 67.374 68.868 -0.836 0.000 0.871 83 T HN 0.335 nan 8.240 nan 0.000 0.454 84 F N 3.403 123.058 119.950 -0.492 0.000 2.069 84 F HA -0.107 4.408 4.527 -0.020 0.000 0.298 84 F C 2.082 177.820 175.800 -0.102 0.000 1.113 84 F CA 1.613 59.416 58.000 -0.328 0.000 1.214 84 F CB -0.582 38.161 39.000 -0.427 0.000 0.978 84 F HN 0.046 nan 8.300 nan 0.000 0.474 85 N N 0.097 118.902 118.700 0.175 0.000 2.120 85 N HA -0.192 4.536 4.740 -0.019 0.000 0.188 85 N C 1.990 177.489 175.510 -0.019 0.000 1.024 85 N CA 1.784 54.913 53.050 0.131 0.000 0.852 85 N CB -1.174 37.378 38.487 0.109 0.000 1.003 85 N HN 0.356 nan 8.380 nan 0.000 0.424 86 C N 0.501 119.718 119.300 -0.139 0.000 2.419 86 C HA 0.002 4.450 4.460 -0.019 0.000 0.281 86 C C 1.894 176.872 174.990 -0.020 0.000 1.336 86 C CA 0.384 59.290 59.018 -0.186 0.000 1.770 86 C CB -1.379 25.997 27.740 -0.606 0.000 1.929 86 C HN 0.510 nan 8.230 nan 0.000 0.509 87 N N -0.565 118.066 118.700 -0.115 0.000 2.236 87 N HA 0.014 4.743 4.740 -0.019 0.000 0.196 87 N C 1.440 176.849 175.510 -0.169 0.000 1.114 87 N CA 0.192 53.165 53.050 -0.128 0.000 0.859 87 N CB 0.285 38.700 38.487 -0.120 0.000 0.982 87 N HN 0.538 nan 8.380 nan 0.000 0.493 88 E N 0.212 120.296 120.200 -0.193 0.000 2.713 88 E HA 0.142 4.481 4.350 -0.019 0.000 0.201 88 E C 1.796 178.399 176.600 0.005 0.000 0.935 88 E CA 0.020 56.296 56.400 -0.207 0.000 1.273 88 E CB 0.065 29.392 29.700 -0.622 0.000 1.221 88 E HN 0.140 nan 8.360 nan 0.000 0.547 89 L N 1.576 122.857 121.223 0.096 0.000 2.129 89 L HA -0.144 4.185 4.340 -0.019 0.000 0.212 89 L C -0.680 176.341 176.870 0.252 0.000 1.087 89 L CA 1.509 56.470 54.840 0.201 0.000 0.757 89 L CB -1.490 40.708 42.059 0.231 0.000 0.896 89 L HN 0.103 nan 8.230 nan 0.000 0.434 90 P HA -0.008 nan 4.420 nan 0.000 0.245 90 P C 0.792 178.393 177.300 0.502 0.000 1.203 90 P CA 0.561 63.946 63.100 0.474 0.000 0.792 90 P CB 0.021 32.164 31.700 0.739 0.000 0.997 91 T N -2.155 112.551 114.554 0.254 0.000 2.833 91 T HA 0.089 4.427 4.350 -0.019 0.000 0.292 91 T C 1.072 175.420 174.700 -0.586 0.000 1.031 91 T CA -0.306 61.710 62.100 -0.141 0.000 0.937 91 T CB 0.192 68.948 68.868 -0.186 0.000 1.256 91 T HN -0.028 nan 8.240 nan 0.000 0.551 92 D N -0.990 118.654 120.400 -1.259 0.000 2.347 92 D HA -0.041 4.588 4.640 -0.019 0.000 0.213 92 D C 1.388 177.515 176.300 -0.289 0.000 0.985 92 D CA 0.443 53.816 54.000 -1.045 0.000 0.879 92 D CB -0.231 39.986 40.800 -0.973 0.000 0.919 92 D HN 0.793 nan 8.370 nan 0.000 0.526 93 E N -0.202 119.890 120.200 -0.180 0.000 2.112 93 E HA 0.031 4.369 4.350 -0.019 0.000 0.190 93 E C 1.001 177.647 176.600 0.076 0.000 0.979 93 E CA 0.973 57.380 56.400 0.012 0.000 0.814 93 E CB 0.177 29.928 29.700 0.086 0.000 0.762 93 E HN 0.515 nan 8.360 nan 0.000 0.460 94 C N -1.594 117.731 119.300 0.042 0.000 3.336 94 C HA 0.758 5.206 4.460 -0.019 0.000 0.339 94 C C -1.275 173.678 174.990 -0.062 0.000 1.468 94 C CA -1.278 57.752 59.018 0.020 0.000 1.287 94 C CB 0.755 28.567 27.740 0.121 0.000 1.682 94 C HN 0.138 nan 8.230 nan 0.000 0.451 95 L N 0.949 121.982 121.223 -0.315 0.000 2.422 95 L HA 0.528 4.857 4.340 -0.019 0.000 0.264 95 L C -1.073 175.609 176.870 -0.312 0.000 0.984 95 L CA -0.355 54.259 54.840 -0.378 0.000 0.819 95 L CB 1.991 43.614 42.059 -0.727 0.000 1.330 95 L HN 0.890 nan 8.230 nan 0.000 0.410 96 W N 2.601 123.819 121.300 -0.137 0.000 2.335 96 W HA 0.334 4.983 4.660 -0.018 0.000 0.306 96 W C 0.451 176.991 176.519 0.036 0.000 1.216 96 W CA -0.326 57.048 57.345 0.048 0.000 1.237 96 W CB 1.806 31.366 29.460 0.168 0.000 1.243 96 W HN 0.760 nan 8.180 nan 0.000 0.493 97 A N 5.658 128.312 122.820 -0.275 0.000 2.067 97 A HA -0.156 4.152 4.320 -0.019 0.000 0.219 97 A C 0.180 177.438 177.584 -0.542 0.000 1.158 97 A CA 0.690 52.570 52.037 -0.262 0.000 0.661 97 A CB -0.432 18.395 19.000 -0.289 0.000 0.801 97 A HN 0.624 nan 8.150 nan 0.000 0.452 98 W N 0.282 121.578 121.300 -0.008 0.000 2.243 98 W HA 0.452 5.100 4.660 -0.021 0.000 0.331 98 W C 0.630 177.386 176.519 0.396 0.000 0.895 98 W CA -0.687 56.777 57.345 0.199 0.000 1.580 98 W CB 0.658 30.238 29.460 0.201 0.000 1.568 98 W HN 0.162 nan 8.180 nan 0.000 0.372 99 Q N 1.230 121.245 119.800 0.360 0.000 2.439 99 Q HA -0.120 4.209 4.340 -0.019 0.000 0.211 99 Q C 1.396 177.545 176.000 0.248 0.000 0.978 99 Q CA 1.035 57.005 55.803 0.277 0.000 0.897 99 Q CB 0.111 28.923 28.738 0.124 0.000 0.956 99 Q HN 0.589 nan 8.270 nan 0.000 0.483 100 K N 0.469 121.039 120.400 0.282 0.000 2.366 100 K HA 0.011 4.319 4.320 -0.019 0.000 0.198 100 K C 0.445 177.167 176.600 0.203 0.000 1.044 100 K CA -0.051 56.363 56.287 0.212 0.000 0.973 100 K CB -0.002 32.623 32.500 0.208 0.000 0.767 100 K HN 0.317 nan 8.250 nan 0.000 0.475 101 N N 3.039 121.907 118.700 0.281 0.000 2.412 101 N HA -0.078 4.651 4.740 -0.019 0.000 0.254 101 N C -0.299 175.285 175.510 0.124 0.000 1.232 101 N CA -0.089 53.090 53.050 0.217 0.000 0.880 101 N CB 0.415 39.075 38.487 0.289 0.000 1.076 101 N HN 0.202 nan 8.380 nan 0.000 0.458 102 Q N 1.456 121.304 119.800 0.079 0.000 2.304 102 Q HA -0.130 4.199 4.340 -0.019 0.000 0.315 102 Q C -0.379 175.614 176.000 -0.011 0.000 1.075 102 Q CA 0.028 55.847 55.803 0.027 0.000 0.988 102 Q CB 0.462 29.199 28.738 -0.003 0.000 1.146 102 Q HN 0.655 nan 8.270 nan 0.000 0.383 103 D N 1.356 121.755 120.400 -0.001 0.000 3.077 103 D HA -0.207 4.422 4.640 -0.019 0.000 0.217 103 D C 0.214 176.545 176.300 0.052 0.000 1.162 103 D CA 1.188 55.193 54.000 0.008 0.000 0.943 103 D CB -0.406 40.337 40.800 -0.094 0.000 1.122 103 D HN 0.710 nan 8.370 nan 0.000 0.413 104 I N -0.293 120.314 120.570 0.063 0.000 2.277 104 I HA -0.039 4.119 4.170 -0.019 0.000 0.243 104 I C -0.600 175.602 176.117 0.142 0.000 1.094 104 I CA 0.946 62.300 61.300 0.089 0.000 1.393 104 I CB -1.973 36.105 38.000 0.131 0.000 1.078 104 I HN 0.089 nan 8.210 nan 0.000 0.417 105 P HA -0.152 nan 4.420 nan 0.000 0.216 105 P C 1.571 178.945 177.300 0.123 0.000 1.150 105 P CA 1.328 64.494 63.100 0.110 0.000 0.837 105 P CB 0.075 31.827 31.700 0.085 0.000 0.786 106 Q N -0.865 119.026 119.800 0.153 0.000 2.020 106 Q HA -0.136 4.193 4.340 -0.019 0.000 0.202 106 Q C 2.060 178.273 176.000 0.355 0.000 0.982 106 Q CA 1.482 57.413 55.803 0.214 0.000 0.838 106 Q CB -1.457 27.451 28.738 0.283 0.000 0.899 106 Q HN 0.158 nan 8.270 nan 0.000 0.423 107 L N -0.237 121.235 121.223 0.415 0.000 2.141 107 L HA -0.135 4.193 4.340 -0.019 0.000 0.209 107 L C 2.134 179.253 176.870 0.414 0.000 1.094 107 L CA 1.752 56.916 54.840 0.541 0.000 0.763 107 L CB -0.846 41.400 42.059 0.312 0.000 0.908 107 L HN 0.252 nan 8.230 nan 0.000 0.437 108 T N -1.719 112.995 114.554 0.268 0.000 2.777 108 T HA -0.107 4.231 4.350 -0.019 0.000 0.266 108 T C 1.688 176.498 174.700 0.185 0.000 1.040 108 T CA 1.669 63.903 62.100 0.223 0.000 1.141 108 T CB -0.091 68.875 68.868 0.163 0.000 0.868 108 T HN 0.268 nan 8.240 nan 0.000 0.444 109 S N 0.292 116.048 115.700 0.094 0.000 2.557 109 S HA 0.347 4.805 4.470 -0.019 0.000 0.223 109 S C 0.683 175.120 174.600 -0.271 0.000 0.969 109 S CA -0.299 57.879 58.200 -0.037 0.000 0.927 109 S CB -0.295 62.882 63.200 -0.037 0.000 0.806 109 S HN 0.530 nan 8.310 nan 0.000 0.489 110 I N 2.107 122.492 120.570 -0.308 0.000 6.673 110 I HA -0.225 3.934 4.170 -0.019 0.000 0.126 110 I C 0.352 175.612 176.117 -1.428 0.000 1.823 110 I CA 0.558 61.264 61.300 -0.990 0.000 2.064 110 I CB -2.137 35.276 38.000 -0.978 0.000 3.515 110 I HN 0.421 nan 8.210 nan 0.000 0.178 111 S N -0.509 114.673 115.700 -0.863 0.000 2.977 111 S HA 0.301 4.759 4.470 -0.019 0.000 0.250 111 S C -0.195 174.342 174.600 -0.106 0.000 1.005 111 S CA -0.864 56.991 58.200 -0.575 0.000 1.081 111 S CB -0.093 62.949 63.200 -0.264 0.000 1.018 111 S HN 0.556 nan 8.310 nan 0.000 0.539 112 W N 2.354 123.801 121.300 0.244 0.000 2.030 112 W HA 0.775 5.423 4.660 -0.020 0.000 0.360 112 W C 0.159 176.942 176.519 0.439 0.000 1.370 112 W CA -0.269 57.262 57.345 0.310 0.000 1.433 112 W CB -0.307 29.337 29.460 0.307 0.000 1.204 112 W HN 0.316 nan 8.180 nan 0.000 0.649 113 S N -1.222 114.832 115.700 0.590 0.000 2.732 113 S HA 0.540 4.998 4.470 -0.019 0.000 0.293 113 S C -2.296 172.446 174.600 0.236 0.000 1.159 113 S CA -1.457 56.997 58.200 0.424 0.000 0.847 113 S CB 1.713 65.071 63.200 0.264 0.000 1.169 113 S HN 0.251 nan 8.310 nan 0.000 0.501 114 P HA -0.037 nan 4.420 nan 0.000 0.223 114 P C 1.095 178.374 177.300 -0.035 0.000 1.144 114 P CA 1.372 64.445 63.100 -0.045 0.000 0.783 114 P CB -0.098 31.569 31.700 -0.056 0.000 0.771 115 S N -2.726 112.980 115.700 0.010 0.000 2.605 115 S HA 0.084 4.543 4.470 -0.019 0.000 0.217 115 S C 0.924 175.498 174.600 -0.044 0.000 0.958 115 S CA -0.393 57.793 58.200 -0.023 0.000 0.919 115 S CB -0.913 62.284 63.200 -0.004 0.000 0.780 115 S HN 0.012 nan 8.310 nan 0.000 0.507 116 S N 1.241 116.937 115.700 -0.007 0.000 2.596 116 S HA 0.045 4.504 4.470 -0.019 0.000 0.298 116 S C 1.073 175.547 174.600 -0.209 0.000 1.255 116 S CA -0.285 57.891 58.200 -0.041 0.000 1.083 116 S CB 0.507 63.734 63.200 0.046 0.000 0.837 116 S HN 0.560 nan 8.310 nan 0.000 0.499 117 Q N 4.452 124.049 119.800 -0.338 0.000 2.079 117 Q HA -0.017 4.312 4.340 -0.019 0.000 0.200 117 Q C 2.265 177.681 176.000 -0.972 0.000 0.974 117 Q CA 1.670 57.067 55.803 -0.677 0.000 0.840 117 Q CB -0.073 28.183 28.738 -0.803 0.000 0.898 117 Q HN 0.720 nan 8.270 nan 0.000 0.430 118 R N -0.531 119.564 120.500 -0.675 0.000 2.148 118 R HA -0.013 4.316 4.340 -0.019 0.000 0.223 118 R C 1.962 178.125 176.300 -0.228 0.000 1.088 118 R CA 1.441 57.312 56.100 -0.381 0.000 0.985 118 R CB -0.120 30.073 30.300 -0.178 0.000 0.880 118 R HN 0.207 nan 8.270 nan 0.000 0.451 119 T N 0.548 114.945 114.554 -0.262 0.000 2.857 119 T HA -0.129 4.209 4.350 -0.019 0.000 0.266 119 T C 1.626 176.310 174.700 -0.026 0.000 1.048 119 T CA 1.065 63.044 62.100 -0.200 0.000 1.139 119 T CB 0.017 68.794 68.868 -0.152 0.000 0.874 119 T HN 0.374 nan 8.240 nan 0.000 0.455 120 E N -0.343 119.787 120.200 -0.117 0.000 2.106 120 E HA -0.154 4.185 4.350 -0.019 0.000 0.192 120 E C 1.833 178.511 176.600 0.132 0.000 0.984 120 E CA 0.960 57.336 56.400 -0.040 0.000 0.806 120 E CB -0.035 29.579 29.700 -0.144 0.000 0.750 120 E HN 0.498 nan 8.360 nan 0.000 0.458 121 W N 0.476 121.760 121.300 -0.027 0.000 2.335 121 W HA -0.157 4.491 4.660 -0.019 0.000 0.311 121 W C 2.366 178.852 176.519 -0.054 0.000 1.213 121 W CA 0.682 57.996 57.345 -0.052 0.000 1.274 121 W CB -1.259 28.142 29.460 -0.099 0.000 1.148 121 W HN 0.072 nan 8.180 nan 0.000 0.498 122 V N -0.408 119.605 119.914 0.164 0.000 2.453 122 V HA -0.285 3.823 4.120 -0.019 0.000 0.247 122 V C 2.084 178.214 176.094 0.060 0.000 1.048 122 V CA 1.925 64.235 62.300 0.016 0.000 1.049 122 V CB -0.762 30.989 31.823 -0.120 0.000 0.672 122 V HN 0.141 nan 8.190 nan 0.000 0.457 123 Y N 0.115 120.445 120.300 0.049 0.000 2.145 123 Y HA -0.182 4.356 4.550 -0.019 0.000 0.286 123 Y C 2.342 178.281 175.900 0.065 0.000 1.145 123 Y CA 2.491 60.596 58.100 0.008 0.000 1.148 123 Y CB -0.210 38.196 38.460 -0.089 0.000 0.981 123 Y HN 0.112 nan 8.280 nan 0.000 0.507 124 V N 0.653 120.720 119.914 0.254 0.000 2.427 124 V HA -0.244 3.865 4.120 -0.019 0.000 0.248 124 V C 2.395 178.555 176.094 0.110 0.000 1.051 124 V CA 2.049 64.456 62.300 0.179 0.000 1.048 124 V CB -0.636 31.303 31.823 0.194 0.000 0.666 124 V HN 0.303 nan 8.190 nan 0.000 0.456 125 R N 0.781 121.327 120.500 0.078 0.000 2.066 125 R HA -0.084 4.245 4.340 -0.019 0.000 0.232 125 R C 2.018 178.374 176.300 0.092 0.000 1.131 125 R CA 1.823 57.965 56.100 0.071 0.000 0.955 125 R CB -0.933 29.381 30.300 0.024 0.000 0.851 125 R HN 0.456 nan 8.270 nan 0.000 0.432 126 L N -0.334 120.862 121.223 -0.044 0.000 2.046 126 L HA -0.027 4.301 4.340 -0.019 0.000 0.208 126 L C 2.444 179.321 176.870 0.011 0.000 1.077 126 L CA 1.557 56.333 54.840 -0.107 0.000 0.747 126 L CB -0.897 40.678 42.059 -0.807 0.000 0.896 126 L HN 0.515 nan 8.230 nan 0.000 0.432 127 G N -1.117 107.726 108.800 0.072 0.000 2.402 127 G HA2 -0.333 3.615 3.960 -0.019 0.000 0.216 127 G HA3 -0.333 3.615 3.960 -0.019 0.000 0.216 127 G C 1.500 176.414 174.900 0.024 0.000 1.162 127 G CA 0.677 45.846 45.100 0.116 0.000 0.777 127 G HN 0.373 nan 8.290 nan 0.000 0.539 128 Y N 1.887 122.156 120.300 -0.052 0.000 2.181 128 Y HA -0.135 4.403 4.550 -0.020 0.000 0.288 128 Y C 2.388 178.185 175.900 -0.171 0.000 1.146 128 Y CA 2.033 60.086 58.100 -0.080 0.000 1.164 128 Y CB -0.064 38.358 38.460 -0.063 0.000 0.982 128 Y HN 0.182 nan 8.280 nan 0.000 0.515 129 D N 0.541 120.825 120.400 -0.193 0.000 2.123 129 D HA -0.218 4.410 4.640 -0.019 0.000 0.196 129 D C 2.263 178.043 176.300 -0.867 0.000 0.992 129 D CA 1.985 55.635 54.000 -0.582 0.000 0.833 129 D CB -0.407 40.102 40.800 -0.485 0.000 0.954 129 D HN 0.485 nan 8.370 nan 0.000 0.455 130 I N 1.025 121.324 120.570 -0.452 0.000 2.286 130 I HA -0.243 3.915 4.170 -0.019 0.000 0.248 130 I C 2.512 178.523 176.117 -0.177 0.000 1.115 130 I CA 1.486 62.645 61.300 -0.235 0.000 1.392 130 I CB -0.513 37.368 38.000 -0.199 0.000 1.065 130 I HN 0.125 nan 8.210 nan 0.000 0.418 131 T N -1.543 112.884 114.554 -0.212 0.000 2.788 131 T HA -0.196 4.143 4.350 -0.019 0.000 0.268 131 T C 1.844 176.533 174.700 -0.018 0.000 1.044 131 T CA 0.892 62.963 62.100 -0.048 0.000 1.139 131 T CB -0.245 68.585 68.868 -0.064 0.000 0.867 131 T HN 0.229 nan 8.240 nan 0.000 0.454 132 Q N 0.278 119.857 119.800 -0.368 0.000 2.119 132 Q HA -0.036 4.292 4.340 -0.019 0.000 0.201 132 Q C 2.139 178.090 176.000 -0.081 0.000 0.972 132 Q CA 1.424 57.030 55.803 -0.329 0.000 0.847 132 Q CB -0.639 27.741 28.738 -0.597 0.000 0.903 132 Q HN 0.692 nan 8.270 nan 0.000 0.433 133 Y N 1.348 121.615 120.300 -0.056 0.000 2.200 133 Y HA -0.104 4.435 4.550 -0.020 0.000 0.290 133 Y C 2.071 178.045 175.900 0.124 0.000 1.137 133 Y CA 0.770 58.873 58.100 0.005 0.000 1.163 133 Y CB -0.716 37.677 38.460 -0.111 0.000 0.988 133 Y HN 0.172 nan 8.280 nan 0.000 0.518 134 N N -0.336 118.516 118.700 0.253 0.000 2.205 134 N HA -0.195 4.533 4.740 -0.019 0.000 0.186 134 N C 1.746 177.405 175.510 0.248 0.000 1.015 134 N CA 1.128 54.314 53.050 0.226 0.000 0.862 134 N CB -0.862 37.740 38.487 0.191 0.000 0.986 134 N HN 0.320 nan 8.380 nan 0.000 0.429 135 F N 0.528 120.521 119.950 0.072 0.000 2.146 135 F HA -0.082 4.433 4.527 -0.020 0.000 0.298 135 F C 2.123 177.879 175.800 -0.073 0.000 1.096 135 F CA 0.880 58.772 58.000 -0.181 0.000 1.275 135 F CB -0.584 38.086 39.000 -0.550 0.000 1.008 135 F HN -0.017 nan 8.300 nan 0.000 0.480 136 F N 0.605 120.532 119.950 -0.037 0.000 2.134 136 F HA -0.167 4.349 4.527 -0.019 0.000 0.299 136 F C 1.897 177.649 175.800 -0.081 0.000 1.097 136 F CA 1.739 59.744 58.000 0.009 0.000 1.264 136 F CB -0.460 38.687 39.000 0.245 0.000 1.001 136 F HN -0.055 nan 8.300 nan 0.000 0.479 137 L N -0.236 121.089 121.223 0.170 0.000 2.093 137 L HA -0.190 4.139 4.340 -0.019 0.000 0.208 137 L C 2.017 178.832 176.870 -0.092 0.000 1.085 137 L CA 1.168 56.056 54.840 0.079 0.000 0.755 137 L CB -0.788 41.371 42.059 0.168 0.000 0.904 137 L HN 0.075 nan 8.230 nan 0.000 0.435 138 D N -0.506 119.813 120.400 -0.136 0.000 2.117 138 D HA -0.153 4.476 4.640 -0.019 0.000 0.198 138 D C 2.349 178.406 176.300 -0.406 0.000 0.982 138 D CA 0.891 54.788 54.000 -0.171 0.000 0.828 138 D CB -0.078 40.661 40.800 -0.101 0.000 0.967 138 D HN 0.221 nan 8.370 nan 0.000 0.464 139 Q N -0.168 119.178 119.800 -0.756 0.000 2.224 139 Q HA -0.044 4.284 4.340 -0.019 0.000 0.203 139 Q C 1.676 177.236 176.000 -0.734 0.000 0.970 139 Q CA 1.139 56.326 55.803 -1.027 0.000 0.865 139 Q CB -0.159 27.297 28.738 -2.138 0.000 0.922 139 Q HN 0.435 nan 8.270 nan 0.000 0.445 140 T N -3.269 110.932 114.554 -0.588 0.000 3.092 140 T HA 0.162 4.501 4.350 -0.019 0.000 0.258 140 T C 0.372 174.943 174.700 -0.214 0.000 1.031 140 T CA -0.339 61.533 62.100 -0.379 0.000 0.925 140 T CB 0.330 68.928 68.868 -0.449 0.000 1.036 140 T HN -0.120 nan 8.240 nan 0.000 0.544 141 E N 1.403 121.487 120.200 -0.194 0.000 2.415 141 E HA 0.411 4.750 4.350 -0.019 0.000 0.263 141 E C 1.454 178.003 176.600 -0.085 0.000 0.995 141 E CA 1.385 57.726 56.400 -0.099 0.000 0.915 141 E CB -0.279 29.375 29.700 -0.076 0.000 0.951 141 E HN 0.438 nan 8.360 nan 0.000 0.449 142 G N 3.788 112.558 108.800 -0.050 0.000 2.217 142 G HA2 -0.306 3.642 3.960 -0.019 0.000 0.246 142 G HA3 -0.306 3.642 3.960 -0.019 0.000 0.246 142 G C 0.307 175.181 174.900 -0.043 0.000 0.990 142 G CA 0.226 45.300 45.100 -0.043 0.000 0.627 142 G HN 0.506 nan 8.290 nan 0.000 0.522 143 M N 1.959 121.526 119.600 -0.055 0.000 2.219 143 M HA 0.383 4.851 4.480 -0.019 0.000 0.353 143 M C 1.627 177.907 176.300 -0.033 0.000 1.304 143 M CA 1.156 56.427 55.300 -0.049 0.000 1.115 143 M CB 0.950 33.512 32.600 -0.064 0.000 1.664 143 M HN 0.364 nan 8.290 nan 0.000 0.459 144 T N -2.658 111.879 114.554 -0.027 0.000 3.044 144 T HA 0.079 4.417 4.350 -0.019 0.000 0.260 144 T C 0.320 175.006 174.700 -0.023 0.000 1.019 144 T CA -0.678 61.409 62.100 -0.021 0.000 0.921 144 T CB -0.207 68.651 68.868 -0.017 0.000 1.053 144 T HN 0.734 nan 8.240 nan 0.000 0.533 145 D N 1.415 121.799 120.400 -0.027 0.000 2.399 145 D HA 0.223 4.851 4.640 -0.019 0.000 0.241 145 D C 1.428 177.706 176.300 -0.036 0.000 1.133 145 D CA 0.152 54.135 54.000 -0.028 0.000 0.890 145 D CB 1.522 42.305 40.800 -0.028 0.000 1.201 145 D HN 0.132 nan 8.370 nan 0.000 0.432 146 A N 2.018 124.814 122.820 -0.040 0.000 1.917 146 A HA -0.288 4.020 4.320 -0.019 0.000 0.219 146 A C 2.052 179.593 177.584 -0.073 0.000 1.182 146 A CA 2.094 54.098 52.037 -0.055 0.000 0.633 146 A CB -0.741 18.226 19.000 -0.056 0.000 0.819 146 A HN 0.752 nan 8.150 nan 0.000 0.448 147 E N -0.247 119.914 120.200 -0.066 0.000 2.031 147 E HA -0.133 4.206 4.350 -0.019 0.000 0.193 147 E C 2.057 178.596 176.600 -0.102 0.000 0.994 147 E CA 2.217 58.566 56.400 -0.085 0.000 0.800 147 E CB -0.752 28.909 29.700 -0.065 0.000 0.752 147 E HN 0.497 nan 8.360 nan 0.000 0.447 148 T N 1.136 115.652 114.554 -0.063 0.000 2.788 148 T HA -0.105 4.234 4.350 -0.019 0.000 0.268 148 T C 1.871 176.562 174.700 -0.015 0.000 1.044 148 T CA 1.311 63.391 62.100 -0.032 0.000 1.139 148 T CB -0.282 68.570 68.868 -0.027 0.000 0.867 148 T HN 0.120 nan 8.240 nan 0.000 0.454 149 L N 0.388 121.593 121.223 -0.030 0.000 2.042 149 L HA -0.120 4.208 4.340 -0.019 0.000 0.210 149 L C 2.831 179.685 176.870 -0.028 0.000 1.076 149 L CA 1.348 56.176 54.840 -0.019 0.000 0.749 149 L CB -0.417 41.624 42.059 -0.031 0.000 0.893 149 L HN 0.143 nan 8.230 nan 0.000 0.432 150 R N 0.113 120.566 120.500 -0.077 0.000 2.066 150 R HA -0.151 4.177 4.340 -0.019 0.000 0.232 150 R C 2.327 178.595 176.300 -0.053 0.000 1.131 150 R CA 1.391 57.433 56.100 -0.096 0.000 0.955 150 R CB -0.177 30.019 30.300 -0.175 0.000 0.851 150 R HN 0.346 nan 8.270 nan 0.000 0.432 151 Q N -0.270 119.432 119.800 -0.164 0.000 2.061 151 Q HA -0.180 4.149 4.340 -0.019 0.000 0.204 151 Q C 2.250 178.320 176.000 0.118 0.000 0.984 151 Q CA 1.989 57.612 55.803 -0.300 0.000 0.846 151 Q CB -0.150 28.259 28.738 -0.548 0.000 0.902 151 Q HN 0.322 nan 8.270 nan 0.000 0.421 152 R N 0.224 120.844 120.500 0.201 0.000 2.081 152 R HA -0.128 4.200 4.340 -0.019 0.000 0.235 152 R C 2.324 178.712 176.300 0.147 0.000 1.131 152 R CA 1.164 57.416 56.100 0.254 0.000 0.960 152 R CB -0.428 29.981 30.300 0.182 0.000 0.856 152 R HN 0.229 nan 8.270 nan 0.000 0.436 153 A N 1.328 124.207 122.820 0.098 0.000 1.877 153 A HA -0.215 4.093 4.320 -0.019 0.000 0.216 153 A C 1.913 179.564 177.584 0.111 0.000 1.186 153 A CA 1.519 53.604 52.037 0.080 0.000 0.620 153 A CB -0.349 18.676 19.000 0.041 0.000 0.822 153 A HN 0.330 nan 8.150 nan 0.000 0.443 154 E N -0.571 119.716 120.200 0.145 0.000 2.106 154 E HA -0.106 4.233 4.350 -0.019 0.000 0.192 154 E C 1.838 178.456 176.600 0.031 0.000 0.984 154 E CA 0.804 57.307 56.400 0.173 0.000 0.806 154 E CB -0.138 29.784 29.700 0.370 0.000 0.750 154 E HN 0.512 nan 8.360 nan 0.000 0.458 155 I N 0.936 121.504 120.570 -0.003 0.000 2.315 155 I HA -0.207 3.952 4.170 -0.019 0.000 0.248 155 I C 2.184 178.136 176.117 -0.275 0.000 1.117 155 I CA 1.326 62.480 61.300 -0.242 0.000 1.404 155 I CB -0.723 37.216 38.000 -0.101 0.000 1.071 155 I HN 0.077 nan 8.210 nan 0.000 0.419 156 R N -0.331 120.137 120.500 -0.053 0.000 2.148 156 R HA -0.180 4.149 4.340 -0.019 0.000 0.227 156 R C 2.263 178.532 176.300 -0.052 0.000 1.103 156 R CA 1.139 57.224 56.100 -0.026 0.000 0.983 156 R CB -0.407 29.918 30.300 0.042 0.000 0.874 156 R HN 0.259 nan 8.270 nan 0.000 0.451 157 F N 1.432 121.295 119.950 -0.145 0.000 2.084 157 F HA -0.136 4.380 4.527 -0.020 0.000 0.296 157 F C 1.783 177.476 175.800 -0.178 0.000 1.111 157 F CA 1.388 59.316 58.000 -0.119 0.000 1.224 157 F CB -0.254 38.685 39.000 -0.102 0.000 0.991 157 F HN -0.133 nan 8.300 nan 0.000 0.471 158 L N 0.222 121.214 121.223 -0.385 0.000 2.079 158 L HA -0.223 4.105 4.340 -0.019 0.000 0.210 158 L C 2.748 179.290 176.870 -0.546 0.000 1.081 158 L CA 1.766 56.244 54.840 -0.603 0.000 0.752 158 L CB -0.759 40.720 42.059 -0.967 0.000 0.896 158 L HN 0.166 nan 8.230 nan 0.000 0.433 159 R N 0.281 120.400 120.500 -0.636 0.000 2.075 159 R HA -0.156 4.173 4.340 -0.019 0.000 0.232 159 R C 2.362 178.709 176.300 0.079 0.000 1.126 159 R CA 1.343 57.306 56.100 -0.228 0.000 0.963 159 R CB -0.204 30.066 30.300 -0.050 0.000 0.858 159 R HN 0.329 nan 8.270 nan 0.000 0.435 160 A N 1.186 124.020 122.820 0.022 0.000 1.902 160 A HA -0.170 4.139 4.320 -0.019 0.000 0.217 160 A C 2.031 179.686 177.584 0.119 0.000 1.181 160 A CA 1.287 53.393 52.037 0.115 0.000 0.623 160 A CB -0.627 18.328 19.000 -0.075 0.000 0.818 160 A HN 0.398 nan 8.150 nan 0.000 0.443 161 L N -0.756 120.405 121.223 -0.103 0.000 2.042 161 L HA -0.173 4.155 4.340 -0.019 0.000 0.210 161 L C 2.194 179.303 176.870 0.399 0.000 1.076 161 L CA 2.531 57.400 54.840 0.049 0.000 0.749 161 L CB -0.907 41.054 42.059 -0.163 0.000 0.893 161 L HN 0.517 nan 8.230 nan 0.000 0.432 162 H N -2.236 116.962 119.070 0.212 0.000 2.357 162 H HA -0.119 4.426 4.556 -0.019 0.000 0.301 162 H C 1.820 177.308 175.328 0.266 0.000 1.082 162 H CA 2.186 58.379 56.048 0.242 0.000 1.342 162 H CB -0.344 29.440 29.762 0.037 0.000 1.389 162 H HN 0.346 nan 8.280 nan 0.000 0.511 163 Y N -1.202 119.373 120.300 0.459 0.000 2.293 163 Y HA -0.219 4.320 4.550 -0.019 0.000 0.291 163 Y C 2.157 178.243 175.900 0.312 0.000 1.137 163 Y CA 0.972 59.338 58.100 0.442 0.000 1.202 163 Y CB -0.622 38.077 38.460 0.400 0.000 0.990 163 Y HN 0.363 nan 8.280 nan 0.000 0.537 164 W N -0.594 120.862 121.300 0.259 0.000 2.358 164 W HA -0.272 4.377 4.660 -0.019 0.000 0.303 164 W C 1.706 178.230 176.519 0.008 0.000 1.208 164 W CA 1.667 59.038 57.345 0.044 0.000 1.274 164 W CB -1.021 28.399 29.460 -0.066 0.000 1.138 164 W HN 0.104 nan 8.180 nan 0.000 0.515 165 Y N -0.582 119.627 120.300 -0.151 0.000 2.165 165 Y HA -0.234 4.304 4.550 -0.020 0.000 0.286 165 Y C 2.350 178.086 175.900 -0.274 0.000 1.155 165 Y CA 2.240 60.078 58.100 -0.437 0.000 1.164 165 Y CB -1.306 37.038 38.460 -0.193 0.000 0.978 165 Y HN -0.107 nan 8.280 nan 0.000 0.513 166 F N -1.029 119.000 119.950 0.133 0.000 2.102 166 F HA -0.229 4.287 4.527 -0.018 0.000 0.298 166 F C 2.254 178.126 175.800 0.119 0.000 1.105 166 F CA 1.152 59.294 58.000 0.237 0.000 1.239 166 F CB -1.128 38.004 39.000 0.219 0.000 0.991 166 F HN 0.045 nan 8.300 nan 0.000 0.474 167 L N 0.432 121.724 121.223 0.116 0.000 2.012 167 L HA -0.232 4.097 4.340 -0.019 0.000 0.210 167 L C 1.926 178.568 176.870 -0.380 0.000 1.073 167 L CA 2.269 57.007 54.840 -0.170 0.000 0.748 167 L CB -1.178 40.660 42.059 -0.368 0.000 0.891 167 L HN 0.162 nan 8.230 nan 0.000 0.431 168 D N -1.351 118.650 120.400 -0.666 0.000 2.144 168 D HA -0.175 4.454 4.640 -0.019 0.000 0.200 168 D C 2.130 178.294 176.300 -0.227 0.000 0.978 168 D CA 1.410 55.102 54.000 -0.513 0.000 0.833 168 D CB -0.006 40.164 40.800 -1.050 0.000 0.961 168 D HN 0.430 nan 8.370 nan 0.000 0.470 169 L N -1.286 119.795 121.223 -0.236 0.000 2.127 169 L HA 0.059 4.388 4.340 -0.019 0.000 0.203 169 L C 1.296 177.992 176.870 -0.290 0.000 1.080 169 L CA 0.589 55.267 54.840 -0.270 0.000 0.768 169 L CB -0.099 41.653 42.059 -0.512 0.000 0.924 169 L HN 0.073 nan 8.230 nan 0.000 0.444 170 F N -1.287 118.778 119.950 0.190 0.000 2.706 170 F HA 0.351 4.867 4.527 -0.019 0.000 0.308 170 F C 1.717 177.625 175.800 0.180 0.000 1.095 170 F CA 0.398 58.541 58.000 0.239 0.000 1.244 170 F CB 0.326 39.517 39.000 0.318 0.000 1.063 170 F HN 0.075 nan 8.300 nan 0.000 0.582 171 G N 1.386 110.342 108.800 0.260 0.000 2.189 171 G HA2 -0.320 3.628 3.960 -0.019 0.000 0.267 171 G HA3 -0.320 3.628 3.960 -0.019 0.000 0.267 171 G C 0.274 175.267 174.900 0.155 0.000 0.975 171 G CA 0.877 46.083 45.100 0.178 0.000 0.644 171 G HN 0.553 nan 8.290 nan 0.000 0.537 172 K N -2.215 118.308 120.400 0.206 0.000 2.614 172 K HA 0.850 5.159 4.320 -0.019 0.000 0.293 172 K C -0.899 175.750 176.600 0.081 0.000 1.045 172 K CA -0.565 55.791 56.287 0.115 0.000 0.880 172 K CB 0.924 33.477 32.500 0.089 0.000 1.552 172 K HN 1.601 nan 8.250 nan 0.000 0.404 173 A N 0.448 123.216 122.820 -0.086 0.000 2.589 173 A HA 0.567 4.876 4.320 -0.019 0.000 0.296 173 A C -2.968 174.400 177.584 -0.361 0.000 1.062 173 A CA -1.374 50.397 52.037 -0.443 0.000 0.686 173 A CB 1.749 20.564 19.000 -0.308 0.000 1.282 173 A HN 0.507 nan 8.150 nan 0.000 0.404 174 P HA 0.271 nan 4.420 nan 0.000 0.273 174 P C -0.898 176.308 177.300 -0.157 0.000 1.319 174 P CA 0.331 63.265 63.100 -0.277 0.000 0.885 174 P CB -0.118 31.390 31.700 -0.320 0.000 1.015 175 F N 5.050 124.894 119.950 -0.178 0.000 2.396 175 F HA 0.435 4.950 4.527 -0.020 0.000 0.343 175 F C 0.215 175.960 175.800 -0.091 0.000 1.104 175 F CA 0.106 58.031 58.000 -0.125 0.000 1.161 175 F CB 1.149 39.988 39.000 -0.268 0.000 1.146 175 F HN 0.151 nan 8.300 nan 0.000 0.522 176 K N 4.847 124.583 120.400 -1.107 0.000 2.571 176 K HA 0.077 4.385 4.320 -0.019 0.000 0.252 176 K C -0.340 175.672 176.600 -0.981 0.000 0.956 176 K CA -0.582 55.218 56.287 -0.812 0.000 0.822 176 K CB 2.084 34.381 32.500 -0.338 0.000 1.286 176 K HN 0.564 nan 8.250 nan 0.000 0.439 177 E N 1.442 121.173 120.200 -0.782 0.000 2.318 177 E HA 0.029 4.368 4.350 -0.019 0.000 0.193 177 E C -0.068 176.183 176.600 -0.581 0.000 0.998 177 E CA 1.280 57.335 56.400 -0.576 0.000 0.859 177 E CB 0.447 29.903 29.700 -0.407 0.000 0.812 177 E HN 0.449 nan 8.360 nan 0.000 0.492 178 H N -1.545 117.483 119.070 -0.069 0.000 2.855 178 H HA 0.232 4.777 4.556 -0.019 0.000 0.363 178 H C -1.223 174.136 175.328 0.053 0.000 1.185 178 H CA -1.018 55.043 56.048 0.022 0.000 1.174 178 H CB 0.572 30.346 29.762 0.020 0.000 1.857 178 H HN 0.022 nan 8.280 nan 0.000 0.565 179 F N 2.340 122.374 119.950 0.141 0.000 2.411 179 F HA 0.374 4.889 4.527 -0.019 0.000 0.355 179 F C 0.019 175.864 175.800 0.076 0.000 1.117 179 F CA 0.015 58.075 58.000 0.100 0.000 1.139 179 F CB 0.320 39.437 39.000 0.196 0.000 1.120 179 F HN 0.578 nan 8.300 nan 0.000 0.493 180 S N 3.836 119.265 115.700 -0.452 0.000 2.656 180 S HA 0.285 4.744 4.470 -0.019 0.000 0.265 180 S C -0.495 173.897 174.600 -0.347 0.000 1.132 180 S CA -1.053 56.974 58.200 -0.288 0.000 0.819 180 S CB 1.015 64.157 63.200 -0.096 0.000 1.119 180 S HN 0.527 nan 8.310 nan 0.000 0.476 181 N N 0.935 119.515 118.700 -0.199 0.000 2.398 181 N HA 0.100 4.829 4.740 -0.019 0.000 0.188 181 N C -0.736 174.704 175.510 -0.117 0.000 1.122 181 N CA 0.320 53.274 53.050 -0.159 0.000 0.866 181 N CB -0.265 38.164 38.487 -0.097 0.000 0.970 181 N HN 0.564 nan 8.380 nan 0.000 0.462 182 D N 1.168 121.505 120.400 -0.105 0.000 2.399 182 D HA 0.078 4.707 4.640 -0.019 0.000 0.241 182 D C 0.751 177.004 176.300 -0.079 0.000 1.133 182 D CA 0.046 54.003 54.000 -0.073 0.000 0.890 182 D CB 1.610 42.379 40.800 -0.052 0.000 1.201 182 D HN -0.005 nan 8.370 nan 0.000 0.432 183 L N 3.000 124.190 121.223 -0.056 0.000 2.453 183 L HA 0.137 4.466 4.340 -0.019 0.000 0.272 183 L C -1.884 174.956 176.870 -0.050 0.000 1.182 183 L CA -1.416 53.394 54.840 -0.051 0.000 0.858 183 L CB 0.160 42.200 42.059 -0.033 0.000 1.120 183 L HN 0.099 nan 8.230 nan 0.000 0.474 184 P HA 0.066 nan 4.420 nan 0.000 0.270 184 P C -0.918 176.369 177.300 -0.022 0.000 1.223 184 P CA -0.308 62.755 63.100 -0.062 0.000 0.785 184 P CB 0.752 32.399 31.700 -0.089 0.000 0.923 185 V N -1.597 118.327 119.914 0.017 0.000 2.850 185 V HA 0.482 4.590 4.120 -0.019 0.000 0.315 185 V C -0.008 176.105 176.094 0.032 0.000 1.064 185 V CA -1.005 61.312 62.300 0.029 0.000 0.979 185 V CB 1.518 33.371 31.823 0.050 0.000 1.039 185 V HN 0.447 nan 8.190 nan 0.000 0.452 186 E N 1.780 121.979 120.200 -0.000 0.000 2.259 186 E HA 0.328 4.667 4.350 -0.019 0.000 0.281 186 E C -0.619 175.947 176.600 -0.057 0.000 1.037 186 E CA -0.423 55.964 56.400 -0.021 0.000 0.854 186 E CB 0.903 30.592 29.700 -0.018 0.000 1.051 186 E HN 0.738 nan 8.360 nan 0.000 0.409 187 K N 4.729 125.073 120.400 -0.093 0.000 2.502 187 K HA 0.258 4.566 4.320 -0.019 0.000 0.254 187 K C -1.014 175.514 176.600 -0.121 0.000 0.947 187 K CA -0.698 55.469 56.287 -0.200 0.000 0.834 187 K CB 0.780 32.994 32.500 -0.477 0.000 1.112 187 K HN 0.460 nan 8.250 nan 0.000 0.427 188 K N 2.193 122.547 120.400 -0.078 0.000 2.346 188 K HA 0.619 4.928 4.320 -0.019 0.000 0.238 188 K C 0.685 177.291 176.600 0.009 0.000 1.039 188 K CA -0.635 55.644 56.287 -0.014 0.000 0.861 188 K CB 1.013 33.523 32.500 0.016 0.000 1.278 188 K HN 0.509 nan 8.250 nan 0.000 0.460 189 G N 0.953 109.784 108.800 0.050 0.000 2.674 189 G HA2 -0.434 3.514 3.960 -0.019 0.000 0.375 189 G HA3 -0.434 3.514 3.960 -0.019 0.000 0.375 189 G C 1.021 175.983 174.900 0.103 0.000 1.175 189 G CA 1.839 46.988 45.100 0.081 0.000 0.925 189 G HN 0.710 nan 8.290 nan 0.000 0.606 190 T N 1.076 115.682 114.554 0.087 0.000 2.699 190 T HA -0.086 4.253 4.350 -0.019 0.000 0.268 190 T C 2.159 176.937 174.700 0.130 0.000 1.036 190 T CA 2.119 64.288 62.100 0.116 0.000 1.147 190 T CB -0.323 68.583 68.868 0.064 0.000 0.862 190 T HN 0.626 nan 8.240 nan 0.000 0.446 191 E N 0.380 120.607 120.200 0.044 0.000 2.051 191 E HA -0.107 4.231 4.350 -0.019 0.000 0.192 191 E C 2.195 178.774 176.600 -0.036 0.000 0.991 191 E CA 0.877 57.268 56.400 -0.016 0.000 0.799 191 E CB -0.268 29.377 29.700 -0.092 0.000 0.748 191 E HN 0.237 nan 8.360 nan 0.000 0.449 192 L N 0.492 121.688 121.223 -0.044 0.000 2.046 192 L HA -0.192 4.136 4.340 -0.019 0.000 0.208 192 L C 2.273 179.180 176.870 0.062 0.000 1.077 192 L CA 1.671 56.474 54.840 -0.062 0.000 0.747 192 L CB -0.757 41.273 42.059 -0.049 0.000 0.896 192 L HN 0.131 nan 8.230 nan 0.000 0.432 193 Y N 0.195 120.494 120.300 -0.001 0.000 2.097 193 Y HA -0.304 4.235 4.550 -0.020 0.000 0.282 193 Y C 2.409 178.318 175.900 0.015 0.000 1.152 193 Y CA 2.598 60.718 58.100 0.033 0.000 1.136 193 Y CB -0.822 37.693 38.460 0.092 0.000 0.975 193 Y HN 0.227 nan 8.280 nan 0.000 0.498 194 T N -0.083 114.517 114.554 0.076 0.000 2.788 194 T HA -0.271 4.067 4.350 -0.019 0.000 0.268 194 T C 1.498 176.148 174.700 -0.083 0.000 1.044 194 T CA 1.747 63.833 62.100 -0.024 0.000 1.139 194 T CB -0.825 68.088 68.868 0.076 0.000 0.867 194 T HN 0.634 nan 8.240 nan 0.000 0.454 195 Y N 1.569 121.767 120.300 -0.170 0.000 2.145 195 Y HA -0.100 4.439 4.550 -0.019 0.000 0.286 195 Y C 2.004 177.812 175.900 -0.155 0.000 1.145 195 Y CA 1.097 59.085 58.100 -0.187 0.000 1.148 195 Y CB -0.383 37.892 38.460 -0.308 0.000 0.981 195 Y HN 0.157 nan 8.280 nan 0.000 0.507 196 I N 0.134 120.605 120.570 -0.165 0.000 2.179 196 I HA -0.330 3.828 4.170 -0.019 0.000 0.242 196 I C 2.434 178.375 176.117 -0.294 0.000 1.088 196 I CA 1.280 62.462 61.300 -0.197 0.000 1.357 196 I CB -0.597 37.377 38.000 -0.043 0.000 1.051 196 I HN 0.310 nan 8.210 nan 0.000 0.409 197 Q N 0.498 120.063 119.800 -0.392 0.000 2.096 197 Q HA -0.248 4.080 4.340 -0.019 0.000 0.204 197 Q C 1.967 177.820 176.000 -0.244 0.000 0.982 197 Q CA 1.873 57.435 55.803 -0.403 0.000 0.850 197 Q CB -0.682 27.717 28.738 -0.565 0.000 0.901 197 Q HN 0.509 nan 8.270 nan 0.000 0.422 198 N N 0.566 119.129 118.700 -0.228 0.000 2.120 198 N HA -0.161 4.568 4.740 -0.019 0.000 0.188 198 N C 1.580 176.982 175.510 -0.180 0.000 1.024 198 N CA 1.055 54.008 53.050 -0.161 0.000 0.852 198 N CB 0.129 38.530 38.487 -0.144 0.000 1.003 198 N HN 0.088 nan 8.380 nan 0.000 0.424 199 E N 0.471 120.486 120.200 -0.308 0.000 2.038 199 E HA -0.161 4.177 4.350 -0.019 0.000 0.195 199 E C 2.112 178.650 176.600 -0.103 0.000 1.000 199 E CA 0.932 57.176 56.400 -0.259 0.000 0.803 199 E CB -0.478 29.002 29.700 -0.367 0.000 0.750 199 E HN 0.471 nan 8.360 nan 0.000 0.448 200 L N 1.228 122.399 121.223 -0.087 0.000 2.083 200 L HA -0.168 4.161 4.340 -0.019 0.000 0.209 200 L C 2.480 179.382 176.870 0.053 0.000 1.083 200 L CA 1.028 55.875 54.840 0.013 0.000 0.752 200 L CB -0.532 41.525 42.059 -0.003 0.000 0.899 200 L HN 0.185 nan 8.230 nan 0.000 0.433 201 N N 0.202 118.915 118.700 0.021 0.000 2.142 201 N HA -0.204 4.525 4.740 -0.019 0.000 0.186 201 N C 1.734 177.290 175.510 0.076 0.000 1.023 201 N CA 1.257 54.355 53.050 0.080 0.000 0.852 201 N CB 0.157 38.680 38.487 0.060 0.000 0.998 201 N HN 0.439 nan 8.380 nan 0.000 0.424 202 E N 0.557 120.776 120.200 0.031 0.000 2.106 202 E HA -0.131 4.208 4.350 -0.019 0.000 0.192 202 E C 2.040 178.665 176.600 0.042 0.000 0.984 202 E CA 1.103 57.522 56.400 0.031 0.000 0.806 202 E CB -0.035 29.668 29.700 0.004 0.000 0.750 202 E HN 0.611 nan 8.360 nan 0.000 0.458 203 I N -1.597 119.000 120.570 0.045 0.000 3.419 203 I HA 0.026 4.184 4.170 -0.019 0.000 0.286 203 I C 2.139 178.288 176.117 0.053 0.000 1.268 203 I CA 0.511 61.841 61.300 0.050 0.000 1.414 203 I CB -0.121 37.916 38.000 0.062 0.000 1.074 203 I HN -0.011 nan 8.210 nan 0.000 0.457 204 E N 2.490 122.738 120.200 0.079 0.000 2.033 204 E HA -0.304 4.034 4.350 -0.019 0.000 0.199 204 E C 2.308 178.941 176.600 0.056 0.000 1.011 204 E CA 2.062 58.511 56.400 0.082 0.000 0.815 204 E CB -0.128 29.686 29.700 0.191 0.000 0.755 204 E HN 0.632 nan 8.360 nan 0.000 0.451 205 A N 1.048 123.912 122.820 0.073 0.000 1.997 205 A HA -0.228 4.081 4.320 -0.019 0.000 0.221 205 A C 1.675 179.264 177.584 0.008 0.000 1.172 205 A CA 2.078 54.146 52.037 0.052 0.000 0.645 205 A CB -0.416 18.616 19.000 0.053 0.000 0.813 205 A HN 0.327 nan 8.150 nan 0.000 0.454 206 D N -1.037 119.359 120.400 -0.007 0.000 2.349 206 D HA 0.132 4.761 4.640 -0.019 0.000 0.215 206 D C 0.745 176.991 176.300 -0.090 0.000 1.016 206 D CA 0.275 54.247 54.000 -0.045 0.000 0.870 206 D CB -0.051 40.732 40.800 -0.029 0.000 0.917 206 D HN 0.492 nan 8.370 nan 0.000 0.524 207 M N -0.017 119.541 119.600 -0.070 0.000 2.247 207 M HA 0.152 4.620 4.480 -0.019 0.000 0.326 207 M C 0.077 176.321 176.300 -0.094 0.000 1.134 207 M CA -0.499 54.751 55.300 -0.084 0.000 1.136 207 M CB 0.707 33.255 32.600 -0.088 0.000 1.454 207 M HN -0.142 nan 8.290 nan 0.000 0.467 208 Y N 1.208 121.465 120.300 -0.073 0.000 2.578 208 Y HA -0.055 4.484 4.550 -0.018 0.000 0.339 208 Y C 1.029 176.878 175.900 -0.084 0.000 1.231 208 Y CA 0.168 58.231 58.100 -0.061 0.000 1.461 208 Y CB 0.409 38.839 38.460 -0.051 0.000 1.323 208 Y HN 0.466 nan 8.280 nan 0.000 0.590 209 E N 3.960 124.257 120.200 0.161 0.000 2.404 209 E HA 0.085 4.424 4.350 -0.019 0.000 0.261 209 E C -2.357 174.272 176.600 0.048 0.000 1.074 209 E CA -1.926 54.518 56.400 0.073 0.000 0.917 209 E CB 0.009 29.762 29.700 0.088 0.000 0.965 209 E HN 0.316 nan 8.360 nan 0.000 0.433 210 P HA -0.053 nan 4.420 nan 0.000 0.260 210 P C -0.189 177.049 177.300 -0.104 0.000 1.172 210 P CA 0.715 63.841 63.100 0.044 0.000 0.760 210 P CB 0.344 32.130 31.700 0.145 0.000 0.773 211 R N 1.402 121.794 120.500 -0.180 0.000 3.953 211 R HA -0.222 4.106 4.340 -0.019 0.000 0.340 211 R C 0.613 176.828 176.300 -0.142 0.000 1.195 211 R CA 0.585 56.531 56.100 -0.256 0.000 0.929 211 R CB -1.420 28.602 30.300 -0.464 0.000 1.402 211 R HN 0.584 nan 8.270 nan 0.000 0.540 212 Q N -0.880 118.858 119.800 -0.105 0.000 2.352 212 Q HA 0.291 4.620 4.340 -0.019 0.000 0.212 212 Q C 0.745 176.482 176.000 -0.439 0.000 0.888 212 Q CA 0.835 56.564 55.803 -0.123 0.000 0.934 212 Q CB 0.985 29.756 28.738 0.056 0.000 1.093 212 Q HN 0.425 nan 8.270 nan 0.000 0.523 213 A N 2.356 124.830 122.820 -0.577 0.000 2.322 213 A HA 0.489 4.797 4.320 -0.019 0.000 0.269 213 A C -2.176 175.109 177.584 -0.498 0.000 1.094 213 A CA -1.099 50.315 52.037 -1.038 0.000 0.807 213 A CB -0.209 18.453 19.000 -0.563 0.000 1.047 213 A HN -0.064 nan 8.150 nan 0.000 0.487 214 P HA 0.075 nan 4.420 nan 0.000 0.265 214 P C -0.409 176.822 177.300 -0.116 0.000 1.193 214 P CA 0.086 63.072 63.100 -0.191 0.000 0.765 214 P CB 0.097 31.708 31.700 -0.150 0.000 0.823 215 F N 2.972 122.822 119.950 -0.167 0.000 2.593 215 F HA 0.254 4.770 4.527 -0.019 0.000 0.393 215 F C 1.573 177.279 175.800 -0.157 0.000 1.037 215 F CA 2.145 60.067 58.000 -0.129 0.000 1.195 215 F CB -0.415 38.533 39.000 -0.087 0.000 1.034 215 F HN 0.645 nan 8.300 nan 0.000 0.552 216 G N 4.690 113.062 108.800 -0.714 0.000 2.284 216 G HA2 -0.196 3.753 3.960 -0.019 0.000 0.201 216 G HA3 -0.196 3.753 3.960 -0.019 0.000 0.201 216 G C 0.362 174.909 174.900 -0.589 0.000 0.998 216 G CA -0.318 44.415 45.100 -0.611 0.000 0.651 216 G HN 0.681 nan 8.290 nan 0.000 0.489 217 R N 0.654 120.838 120.500 -0.527 0.000 2.598 217 R HA 0.734 5.062 4.340 -0.019 0.000 0.279 217 R C 0.308 176.490 176.300 -0.198 0.000 0.984 217 R CA 0.035 55.834 56.100 -0.502 0.000 0.999 217 R CB 1.470 31.549 30.300 -0.368 0.000 1.114 217 R HN 0.435 nan 8.270 nan 0.000 0.493 218 A N 1.927 124.713 122.820 -0.057 0.000 2.366 218 A HA 0.236 4.545 4.320 -0.019 0.000 0.272 218 A C -0.525 176.915 177.584 -0.240 0.000 1.135 218 A CA -0.574 51.274 52.037 -0.315 0.000 0.804 218 A CB 0.184 18.665 19.000 -0.865 0.000 1.064 218 A HN 0.776 nan 8.150 nan 0.000 0.499 219 D N 1.471 121.737 120.400 -0.223 0.000 2.588 219 D HA 0.306 4.934 4.640 -0.019 0.000 0.268 219 D C 0.708 176.835 176.300 -0.288 0.000 1.176 219 D CA -0.581 53.344 54.000 -0.124 0.000 1.080 219 D CB 0.411 41.208 40.800 -0.004 0.000 1.186 219 D HN 0.317 nan 8.370 nan 0.000 0.619 220 K N -0.757 119.435 120.400 -0.346 0.000 2.152 220 K HA -0.086 4.222 4.320 -0.019 0.000 0.206 220 K C 1.924 177.861 176.600 -1.104 0.000 1.048 220 K CA 1.384 57.231 56.287 -0.733 0.000 0.933 220 K CB -0.345 31.642 32.500 -0.855 0.000 0.721 220 K HN 0.473 nan 8.250 nan 0.000 0.447 221 A N 1.357 123.790 122.820 -0.644 0.000 1.969 221 A HA -0.070 4.238 4.320 -0.019 0.000 0.218 221 A C 2.327 179.905 177.584 -0.010 0.000 1.169 221 A CA 1.644 53.558 52.037 -0.204 0.000 0.635 221 A CB -0.501 18.593 19.000 0.157 0.000 0.810 221 A HN 0.323 nan 8.150 nan 0.000 0.445 222 A N 0.383 123.153 122.820 -0.082 0.000 1.930 222 A HA -0.198 4.111 4.320 -0.019 0.000 0.217 222 A C 2.081 179.841 177.584 0.292 0.000 1.175 222 A CA 1.721 53.822 52.037 0.107 0.000 0.627 222 A CB -0.627 18.166 19.000 -0.343 0.000 0.815 222 A HN 0.608 nan 8.150 nan 0.000 0.443 223 N N -0.531 118.180 118.700 0.019 0.000 2.058 223 N HA -0.190 4.538 4.740 -0.019 0.000 0.191 223 N C 1.705 177.409 175.510 0.324 0.000 1.037 223 N CA 1.890 55.073 53.050 0.222 0.000 0.848 223 N CB -0.381 38.094 38.487 -0.020 0.000 1.021 223 N HN 0.617 nan 8.380 nan 0.000 0.422 224 W N 1.183 122.637 121.300 0.256 0.000 2.358 224 W HA -0.086 4.562 4.660 -0.020 0.000 0.303 224 W C 2.314 178.972 176.519 0.232 0.000 1.208 224 W CA -0.006 57.533 57.345 0.323 0.000 1.274 224 W CB -1.378 28.289 29.460 0.345 0.000 1.138 224 W HN 0.157 nan 8.180 nan 0.000 0.515 225 L N 0.369 121.832 121.223 0.400 0.000 2.046 225 L HA -0.181 4.147 4.340 -0.019 0.000 0.208 225 L C 2.372 179.257 176.870 0.026 0.000 1.077 225 L CA 1.611 56.554 54.840 0.171 0.000 0.747 225 L CB -1.414 40.676 42.059 0.051 0.000 0.896 225 L HN -0.079 nan 8.230 nan 0.000 0.432 226 L N -0.506 120.784 121.223 0.112 0.000 2.083 226 L HA -0.161 4.168 4.340 -0.019 0.000 0.209 226 L C 2.628 179.439 176.870 -0.099 0.000 1.083 226 L CA 1.632 56.449 54.840 -0.038 0.000 0.752 226 L CB -0.665 41.490 42.059 0.160 0.000 0.899 226 L HN 0.250 nan 8.230 nan 0.000 0.433 227 R N -0.644 119.839 120.500 -0.029 0.000 2.075 227 R HA -0.051 4.278 4.340 -0.019 0.000 0.232 227 R C 2.237 178.510 176.300 -0.045 0.000 1.126 227 R CA 1.175 57.150 56.100 -0.208 0.000 0.963 227 R CB -0.637 29.428 30.300 -0.392 0.000 0.858 227 R HN 0.495 nan 8.270 nan 0.000 0.435 228 A N 1.428 124.340 122.820 0.153 0.000 1.902 228 A HA -0.207 4.102 4.320 -0.019 0.000 0.217 228 A C 2.163 179.851 177.584 0.173 0.000 1.181 228 A CA 1.410 53.615 52.037 0.280 0.000 0.623 228 A CB -0.492 18.667 19.000 0.265 0.000 0.818 228 A HN 0.237 nan 8.150 nan 0.000 0.443 229 R N -0.460 120.045 120.500 0.008 0.000 2.081 229 R HA -0.063 4.265 4.340 -0.019 0.000 0.235 229 R C 2.009 178.329 176.300 0.033 0.000 1.131 229 R CA 1.531 57.586 56.100 -0.075 0.000 0.960 229 R CB -0.397 29.670 30.300 -0.389 0.000 0.856 229 R HN 0.511 nan 8.270 nan 0.000 0.436 230 L N -0.321 120.908 121.223 0.010 0.000 2.017 230 L HA -0.210 4.118 4.340 -0.019 0.000 0.208 230 L C 2.308 179.354 176.870 0.293 0.000 1.073 230 L CA 1.386 56.355 54.840 0.217 0.000 0.745 230 L CB -0.556 41.471 42.059 -0.055 0.000 0.894 230 L HN 0.215 nan 8.230 nan 0.000 0.432 231 Y N -0.769 119.660 120.300 0.215 0.000 2.224 231 Y HA -0.265 4.273 4.550 -0.020 0.000 0.289 231 Y C 2.269 178.195 175.900 0.042 0.000 1.146 231 Y CA 1.171 59.373 58.100 0.169 0.000 1.182 231 Y CB -0.512 38.023 38.460 0.125 0.000 0.983 231 Y HN 0.079 nan 8.280 nan 0.000 0.524 232 L N 0.351 121.716 121.223 0.237 0.000 2.083 232 L HA -0.173 4.155 4.340 -0.019 0.000 0.209 232 L C 1.478 178.362 176.870 0.023 0.000 1.083 232 L CA 1.879 56.830 54.840 0.185 0.000 0.752 232 L CB -0.528 41.678 42.059 0.245 0.000 0.899 232 L HN 0.163 nan 8.230 nan 0.000 0.433 233 N N -0.506 118.167 118.700 -0.046 0.000 2.314 233 N HA 0.117 4.845 4.740 -0.019 0.000 0.200 233 N C 1.584 176.733 175.510 -0.601 0.000 1.135 233 N CA 0.692 53.528 53.050 -0.357 0.000 0.835 233 N CB 0.343 38.533 38.487 -0.495 0.000 0.989 233 N HN 0.435 nan 8.380 nan 0.000 0.478 234 A N 0.850 123.479 122.820 -0.319 0.000 1.940 234 A HA -0.080 4.229 4.320 -0.019 0.000 0.219 234 A C 2.306 179.641 177.584 -0.414 0.000 1.176 234 A CA 1.887 53.667 52.037 -0.429 0.000 0.631 234 A CB -0.928 17.909 19.000 -0.271 0.000 0.814 234 A HN 0.330 nan 8.150 nan 0.000 0.446 235 G N -0.701 107.889 108.800 -0.351 0.000 2.422 235 G HA2 -0.099 3.849 3.960 -0.019 0.000 0.218 235 G HA3 -0.099 3.849 3.960 -0.019 0.000 0.218 235 G C 1.475 176.257 174.900 -0.197 0.000 1.146 235 G CA 1.256 46.211 45.100 -0.242 0.000 0.769 235 G HN 0.341 nan 8.290 nan 0.000 0.547 236 V N -0.024 119.722 119.914 -0.281 0.000 2.379 236 V HA -0.110 3.998 4.120 -0.019 0.000 0.245 236 V C 2.409 178.473 176.094 -0.051 0.000 1.044 236 V CA 1.264 63.449 62.300 -0.192 0.000 1.036 236 V CB -0.645 31.013 31.823 -0.276 0.000 0.664 236 V HN 0.425 nan 8.190 nan 0.000 0.453 237 Y N 0.987 121.250 120.300 -0.061 0.000 2.420 237 Y HA -0.003 4.536 4.550 -0.020 0.000 0.292 237 Y C 2.594 178.423 175.900 -0.119 0.000 1.119 237 Y CA 1.084 59.148 58.100 -0.060 0.000 1.229 237 Y CB -1.118 37.331 38.460 -0.018 0.000 1.026 237 Y HN 0.491 nan 8.280 nan 0.000 0.554 238 T N -5.461 109.034 114.554 -0.099 0.000 2.975 238 T HA 0.457 4.795 4.350 -0.019 0.000 0.261 238 T C 1.733 176.386 174.700 -0.079 0.000 0.984 238 T CA 0.476 62.507 62.100 -0.116 0.000 0.911 238 T CB 0.208 68.922 68.868 -0.257 0.000 1.127 238 T HN 0.371 nan 8.240 nan 0.000 0.514 239 G N 0.881 109.631 108.800 -0.084 0.000 2.199 239 G HA2 -0.210 3.738 3.960 -0.019 0.000 0.254 239 G HA3 -0.210 3.738 3.960 -0.019 0.000 0.254 239 G C -0.076 174.780 174.900 -0.072 0.000 0.982 239 G CA 0.204 45.271 45.100 -0.055 0.000 0.632 239 G HN 0.738 nan 8.290 nan 0.000 0.529 240 Q N 1.535 121.268 119.800 -0.111 0.000 2.309 240 Q HA 0.512 4.841 4.340 -0.019 0.000 0.270 240 Q C 0.667 176.566 176.000 -0.169 0.000 1.023 240 Q CA 0.385 56.125 55.803 -0.105 0.000 0.758 240 Q CB 1.456 30.151 28.738 -0.071 0.000 1.247 240 Q HN 0.578 nan 8.270 nan 0.000 0.455 241 T N -0.311 114.129 114.554 -0.191 0.000 2.813 241 T HA 0.263 4.601 4.350 -0.019 0.000 0.297 241 T C 0.169 174.695 174.700 -0.290 0.000 1.036 241 T CA -0.312 61.569 62.100 -0.366 0.000 1.044 241 T CB 0.798 69.384 68.868 -0.469 0.000 0.993 241 T HN 0.424 nan 8.240 nan 0.000 0.535 242 D N 0.089 120.257 120.400 -0.387 0.000 3.220 242 D HA 0.171 4.800 4.640 -0.019 0.000 0.309 242 D C -0.157 176.062 176.300 -0.134 0.000 1.276 242 D CA -0.492 53.422 54.000 -0.144 0.000 0.736 242 D CB -0.332 40.507 40.800 0.065 0.000 1.304 242 D HN 0.555 nan 8.370 nan 0.000 0.582 243 Y N 0.579 120.900 120.300 0.035 0.000 2.333 243 Y HA -0.017 4.522 4.550 -0.019 0.000 0.290 243 Y C 2.437 178.345 175.900 0.013 0.000 1.144 243 Y CA 1.269 59.392 58.100 0.039 0.000 1.228 243 Y CB -0.415 38.060 38.460 0.026 0.000 0.985 243 Y HN 0.338 nan 8.280 nan 0.000 0.542 244 A N 0.169 123.054 122.820 0.108 0.000 1.902 244 A HA -0.163 4.145 4.320 -0.019 0.000 0.217 244 A C 2.296 179.859 177.584 -0.035 0.000 1.181 244 A CA 1.531 53.588 52.037 0.032 0.000 0.623 244 A CB -0.330 18.670 19.000 0.000 0.000 0.818 244 A HN 0.138 nan 8.150 nan 0.000 0.443 245 K N -0.176 120.138 120.400 -0.143 0.000 2.097 245 K HA 0.040 4.349 4.320 -0.019 0.000 0.205 245 K C 2.260 178.788 176.600 -0.119 0.000 1.050 245 K CA 1.195 57.270 56.287 -0.353 0.000 0.938 245 K CB -0.729 31.098 32.500 -1.123 0.000 0.718 245 K HN 0.444 nan 8.250 nan 0.000 0.442 246 A N 1.512 124.365 122.820 0.056 0.000 1.877 246 A HA -0.225 4.084 4.320 -0.019 0.000 0.216 246 A C 2.202 179.906 177.584 0.200 0.000 1.186 246 A CA 1.952 54.139 52.037 0.250 0.000 0.620 246 A CB -0.480 18.703 19.000 0.305 0.000 0.822 246 A HN 0.489 nan 8.150 nan 0.000 0.443 247 E N -0.093 120.190 120.200 0.138 0.000 2.031 247 E HA -0.284 4.055 4.350 -0.019 0.000 0.193 247 E C 2.038 178.651 176.600 0.022 0.000 0.994 247 E CA 1.521 57.972 56.400 0.084 0.000 0.800 247 E CB -0.277 29.461 29.700 0.064 0.000 0.752 247 E HN 0.748 nan 8.360 nan 0.000 0.447 248 E N -0.682 119.504 120.200 -0.024 0.000 2.070 248 E HA -0.250 4.088 4.350 -0.019 0.000 0.197 248 E C 1.891 178.354 176.600 -0.229 0.000 1.004 248 E CA 1.556 57.868 56.400 -0.146 0.000 0.805 248 E CB -0.301 29.274 29.700 -0.209 0.000 0.744 248 E HN 0.437 nan 8.360 nan 0.000 0.451 249 Y N -0.044 120.222 120.300 -0.057 0.000 2.314 249 Y HA -0.001 4.537 4.550 -0.020 0.000 0.293 249 Y C 2.317 178.224 175.900 0.011 0.000 1.129 249 Y CA 0.962 59.049 58.100 -0.022 0.000 1.201 249 Y CB -0.187 38.361 38.460 0.146 0.000 0.999 249 Y HN 0.215 nan 8.280 nan 0.000 0.541 250 A N -1.016 121.891 122.820 0.146 0.000 1.930 250 A HA -0.158 4.150 4.320 -0.019 0.000 0.217 250 A C 2.388 179.957 177.584 -0.024 0.000 1.175 250 A CA 1.876 53.962 52.037 0.082 0.000 0.627 250 A CB -0.865 18.180 19.000 0.075 0.000 0.815 250 A HN 0.339 nan 8.150 nan 0.000 0.443 251 S N -0.348 115.309 115.700 -0.072 0.000 2.399 251 S HA -0.126 4.332 4.470 -0.019 0.000 0.231 251 S C 1.915 176.428 174.600 -0.146 0.000 1.022 251 S CA 1.535 59.665 58.200 -0.117 0.000 0.983 251 S CB -0.188 62.939 63.200 -0.120 0.000 0.803 251 S HN 0.624 nan 8.310 nan 0.000 0.480 252 K N 0.609 120.865 120.400 -0.240 0.000 2.097 252 K HA -0.035 4.274 4.320 -0.019 0.000 0.206 252 K C 1.987 178.548 176.600 -0.064 0.000 1.049 252 K CA 1.111 57.150 56.287 -0.414 0.000 0.933 252 K CB -0.262 31.634 32.500 -1.006 0.000 0.717 252 K HN 0.171 nan 8.250 nan 0.000 0.442 253 V N 1.698 121.700 119.914 0.147 0.000 2.307 253 V HA -0.221 3.887 4.120 -0.019 0.000 0.245 253 V C 2.137 178.341 176.094 0.183 0.000 1.045 253 V CA 1.581 64.073 62.300 0.319 0.000 1.024 253 V CB -0.364 31.606 31.823 0.244 0.000 0.651 253 V HN 0.270 nan 8.190 nan 0.000 0.449 254 I N 1.042 121.620 120.570 0.014 0.000 2.335 254 I HA -0.166 3.992 4.170 -0.019 0.000 0.251 254 I C 2.324 178.465 176.117 0.040 0.000 1.129 254 I CA 1.664 62.925 61.300 -0.065 0.000 1.402 254 I CB -0.691 37.128 38.000 -0.302 0.000 1.069 254 I HN 0.432 nan 8.210 nan 0.000 0.424 255 G N 0.284 109.106 108.800 0.036 0.000 2.920 255 G HA2 -0.044 3.904 3.960 -0.019 0.000 0.208 255 G HA3 -0.044 3.904 3.960 -0.019 0.000 0.208 255 G C 0.863 175.834 174.900 0.119 0.000 1.159 255 G CA 0.441 45.570 45.100 0.049 0.000 0.784 255 G HN 0.473 nan 8.290 nan 0.000 0.535 256 S N -0.374 115.455 115.700 0.215 0.000 2.652 256 S HA 0.564 5.022 4.470 -0.019 0.000 0.267 256 S C 1.828 176.543 174.600 0.192 0.000 1.201 256 S CA 0.255 58.624 58.200 0.282 0.000 0.996 256 S CB 1.239 64.727 63.200 0.481 0.000 1.054 256 S HN 0.379 nan 8.310 nan 0.000 0.561 257 A N -0.861 122.026 122.820 0.111 0.000 2.121 257 A HA 0.155 4.464 4.320 -0.019 0.000 0.218 257 A C 0.371 177.936 177.584 -0.031 0.000 1.154 257 A CA 0.503 52.535 52.037 -0.008 0.000 0.679 257 A CB -1.065 17.868 19.000 -0.112 0.000 0.795 257 A HN 0.704 nan 8.150 nan 0.000 0.458 258 Y N 0.689 121.058 120.300 0.114 0.000 2.480 258 Y HA 0.296 4.833 4.550 -0.021 0.000 0.338 258 Y C 0.774 176.747 175.900 0.122 0.000 1.220 258 Y CA 0.587 58.758 58.100 0.118 0.000 1.430 258 Y CB 0.589 39.135 38.460 0.144 0.000 1.311 258 Y HN 0.072 nan 8.280 nan 0.000 0.575 259 K N 2.311 122.877 120.400 0.277 0.000 2.495 259 K HA 0.480 4.789 4.320 -0.019 0.000 0.268 259 K C -1.279 175.439 176.600 0.196 0.000 1.008 259 K CA -0.983 55.429 56.287 0.208 0.000 0.882 259 K CB 1.999 34.574 32.500 0.125 0.000 1.443 259 K HN 0.528 nan 8.250 nan 0.000 0.447 260 L N 0.999 122.317 121.223 0.159 0.000 2.349 260 L HA 0.253 4.582 4.340 -0.019 0.000 0.275 260 L C 0.661 177.567 176.870 0.060 0.000 1.115 260 L CA -0.776 54.130 54.840 0.111 0.000 0.820 260 L CB 1.091 43.189 42.059 0.064 0.000 1.135 260 L HN 0.565 nan 8.230 nan 0.000 0.445 261 C N 2.537 121.858 119.300 0.035 0.000 2.653 261 C HA 0.059 4.507 4.460 -0.019 0.000 0.421 261 C C 1.995 176.991 174.990 0.011 0.000 1.334 261 C CA 0.080 59.098 59.018 0.000 0.000 1.885 261 C CB 0.205 27.910 27.740 -0.059 0.000 2.645 261 C HN 0.996 nan 8.230 nan 0.000 0.601 262 T N 1.232 115.790 114.554 0.007 0.000 3.085 262 T HA -0.010 4.328 4.350 -0.019 0.000 0.263 262 T C 0.542 175.256 174.700 0.025 0.000 1.127 262 T CA 0.668 62.776 62.100 0.013 0.000 1.103 262 T CB -0.274 68.598 68.868 0.006 0.000 0.921 262 T HN 0.762 nan 8.240 nan 0.000 0.510 263 N N 0.148 118.861 118.700 0.022 0.000 2.573 263 N HA 0.154 4.883 4.740 -0.019 0.000 0.262 263 N C -0.005 175.541 175.510 0.060 0.000 1.029 263 N CA -0.693 52.383 53.050 0.043 0.000 0.882 263 N CB 1.099 39.596 38.487 0.017 0.000 1.204 263 N HN 0.190 nan 8.380 nan 0.000 0.519 264 Y N 3.697 123.990 120.300 -0.012 0.000 2.069 264 Y HA -0.354 4.180 4.550 -0.025 0.000 0.278 264 Y C 2.365 178.286 175.900 0.034 0.000 1.175 264 Y CA 2.942 61.048 58.100 0.010 0.000 1.134 264 Y CB -0.141 38.352 38.460 0.054 0.000 0.965 264 Y HN 0.651 nan 8.280 nan 0.000 0.498 265 S N -0.374 115.444 115.700 0.196 0.000 2.402 265 S HA -0.284 4.174 4.470 -0.019 0.000 0.233 265 S C 1.699 176.278 174.600 -0.034 0.000 1.030 265 S CA 1.622 59.901 58.200 0.132 0.000 1.003 265 S CB -0.729 62.556 63.200 0.143 0.000 0.813 265 S HN 0.710 nan 8.310 nan 0.000 0.477 266 E N 1.105 121.250 120.200 -0.091 0.000 2.265 266 E HA -0.018 4.321 4.350 -0.019 0.000 0.196 266 E C 1.793 178.223 176.600 -0.283 0.000 0.996 266 E CA 0.996 57.319 56.400 -0.129 0.000 0.832 266 E CB -0.436 29.210 29.700 -0.090 0.000 0.756 266 E HN 0.582 nan 8.360 nan 0.000 0.491 267 L N -0.433 120.442 121.223 -0.580 0.000 2.362 267 L HA -0.105 4.223 4.340 -0.019 0.000 0.219 267 L C 0.757 176.933 176.870 -1.156 0.000 1.134 267 L CA 0.694 54.958 54.840 -0.961 0.000 0.807 267 L CB 0.051 41.202 42.059 -1.514 0.000 0.927 267 L HN 0.125 nan 8.230 nan 0.000 0.447 268 F N -1.394 118.372 119.950 -0.307 0.000 2.850 268 F HA 0.371 4.883 4.527 -0.025 0.000 0.329 268 F C 0.368 176.131 175.800 -0.061 0.000 1.182 268 F CA -0.302 57.509 58.000 -0.315 0.000 1.270 268 F CB -0.252 38.283 39.000 -0.776 0.000 0.979 268 F HN -0.126 nan 8.300 nan 0.000 0.506 269 M N -0.620 119.005 119.600 0.043 0.000 2.762 269 M HA 0.556 5.025 4.480 -0.019 0.000 0.306 269 M C 1.501 177.853 176.300 0.087 0.000 1.223 269 M CA -0.625 54.732 55.300 0.094 0.000 0.896 269 M CB 1.576 34.215 32.600 0.064 0.000 1.684 269 M HN 0.080 nan 8.290 nan 0.000 0.491 270 A N 0.428 123.300 122.820 0.086 0.000 2.024 270 A HA -0.158 4.151 4.320 -0.019 0.000 0.220 270 A C 1.075 178.685 177.584 0.042 0.000 1.164 270 A CA 2.073 54.145 52.037 0.060 0.000 0.643 270 A CB -0.749 18.271 19.000 0.034 0.000 0.806 270 A HN 0.892 nan 8.150 nan 0.000 0.451 271 D N -0.340 120.077 120.400 0.028 0.000 2.491 271 D HA -0.029 4.599 4.640 -0.019 0.000 0.228 271 D C 0.384 176.671 176.300 -0.022 0.000 1.183 271 D CA 0.173 54.174 54.000 0.002 0.000 0.827 271 D CB -0.990 39.807 40.800 -0.006 0.000 0.989 271 D HN 0.485 nan 8.370 nan 0.000 0.494 272 N N 1.080 119.778 118.700 -0.004 0.000 2.609 272 N HA -0.160 4.568 4.740 -0.019 0.000 0.190 272 N C 0.212 175.713 175.510 -0.016 0.000 1.157 272 N CA 0.591 53.628 53.050 -0.023 0.000 0.918 272 N CB -0.235 38.239 38.487 -0.022 0.000 0.978 272 N HN 0.266 nan 8.380 nan 0.000 0.448 273 D N -1.266 119.114 120.400 -0.034 0.000 2.469 273 D HA 0.071 4.699 4.640 -0.019 0.000 0.215 273 D C -0.075 176.073 176.300 -0.254 0.000 1.154 273 D CA -0.175 53.743 54.000 -0.137 0.000 0.832 273 D CB -0.281 40.609 40.800 0.149 0.000 1.008 273 D HN 0.394 nan 8.370 nan 0.000 0.506 274 E N -0.233 119.861 120.200 -0.177 0.000 3.293 274 E HA 0.136 4.474 4.350 -0.019 0.000 0.174 274 E C -0.832 175.693 176.600 -0.125 0.000 0.958 274 E CA -0.323 55.988 56.400 -0.149 0.000 1.352 274 E CB 0.281 29.931 29.700 -0.083 0.000 1.066 274 E HN -0.014 nan 8.360 nan 0.000 0.448 275 N N 1.287 119.898 118.700 -0.150 0.000 2.558 275 N HA 0.040 4.768 4.740 -0.019 0.000 0.285 275 N C 0.352 175.787 175.510 -0.125 0.000 1.112 275 N CA -0.133 52.851 53.050 -0.110 0.000 0.857 275 N CB 1.636 40.074 38.487 -0.082 0.000 1.376 275 N HN -0.088 nan 8.380 nan 0.000 0.526 276 E N 3.015 123.150 120.200 -0.109 0.000 2.130 276 E HA -0.216 4.122 4.350 -0.019 0.000 0.196 276 E C 1.133 177.694 176.600 -0.065 0.000 0.998 276 E CA 1.593 57.934 56.400 -0.097 0.000 0.806 276 E CB -0.028 29.627 29.700 -0.075 0.000 0.738 276 E HN 0.665 nan 8.360 nan 0.000 0.459 277 N N -0.309 118.358 118.700 -0.055 0.000 2.094 277 N HA -0.166 4.562 4.740 -0.019 0.000 0.191 277 N C 1.451 176.936 175.510 -0.043 0.000 1.023 277 N CA 1.979 55.006 53.050 -0.039 0.000 0.857 277 N CB -0.484 37.981 38.487 -0.037 0.000 1.013 277 N HN 0.276 nan 8.380 nan 0.000 0.426 278 A N 0.070 122.849 122.820 -0.069 0.000 1.878 278 A HA 0.060 4.369 4.320 -0.019 0.000 0.213 278 A C 2.277 179.847 177.584 -0.024 0.000 1.192 278 A CA 1.017 53.004 52.037 -0.084 0.000 0.619 278 A CB -0.423 18.503 19.000 -0.123 0.000 0.837 278 A HN 0.331 nan 8.150 nan 0.000 0.446 279 M N 0.455 120.026 119.600 -0.049 0.000 2.202 279 M HA -0.240 4.229 4.480 -0.019 0.000 0.262 279 M C 2.327 178.701 176.300 0.125 0.000 1.063 279 M CA 1.793 57.089 55.300 -0.006 0.000 1.097 279 M CB -0.491 31.941 32.600 -0.281 0.000 1.382 279 M HN 0.712 nan 8.290 nan 0.000 0.413 280 Q N 0.455 120.297 119.800 0.070 0.000 2.364 280 Q HA -0.211 4.117 4.340 -0.019 0.000 0.209 280 Q C 1.568 177.751 176.000 0.304 0.000 0.977 280 Q CA 1.669 57.540 55.803 0.114 0.000 0.885 280 Q CB -0.315 28.454 28.738 0.052 0.000 0.941 280 Q HN 0.664 nan 8.270 nan 0.000 0.464 281 E N 0.727 121.081 120.200 0.256 0.000 2.340 281 E HA 0.137 4.475 4.350 -0.019 0.000 0.198 281 E C 0.083 176.819 176.600 0.227 0.000 0.961 281 E CA -0.251 56.303 56.400 0.257 0.000 0.905 281 E CB 0.447 30.220 29.700 0.122 0.000 0.884 281 E HN 0.375 nan 8.360 nan 0.000 0.491 282 I N 2.745 123.470 120.570 0.257 0.000 2.372 282 I HA 0.033 4.191 4.170 -0.019 0.000 0.298 282 I C 1.010 177.268 176.117 0.234 0.000 1.137 282 I CA -0.013 61.430 61.300 0.238 0.000 1.314 282 I CB 0.569 38.745 38.000 0.293 0.000 1.444 282 I HN 0.206 nan 8.210 nan 0.000 0.541 283 I N 5.676 126.235 120.570 -0.018 0.000 2.546 283 I HA -0.099 4.059 4.170 -0.019 0.000 0.255 283 I C 0.410 176.513 176.117 -0.023 0.000 1.163 283 I CA 1.099 62.253 61.300 -0.244 0.000 1.457 283 I CB 0.131 37.926 38.000 -0.343 0.000 1.092 283 I HN 0.435 nan 8.210 nan 0.000 0.434 284 L N 2.391 123.632 121.223 0.030 0.000 2.620 284 L HA 0.495 4.824 4.340 -0.019 0.000 0.261 284 L C -2.989 173.844 176.870 -0.062 0.000 0.978 284 L CA -1.511 53.261 54.840 -0.114 0.000 0.897 284 L CB 1.736 43.591 42.059 -0.340 0.000 1.207 284 L HN -0.265 nan 8.230 nan 0.000 0.425 285 P HA 0.460 nan 4.420 nan 0.000 0.287 285 P C -0.839 176.395 177.300 -0.109 0.000 1.279 285 P CA -0.537 62.483 63.100 -0.133 0.000 0.867 285 P CB 2.242 33.750 31.700 -0.320 0.000 1.127 286 I N 2.763 123.330 120.570 -0.006 0.000 2.330 286 I HA 0.246 4.405 4.170 -0.019 0.000 0.286 286 I C 0.817 176.920 176.117 -0.024 0.000 1.025 286 I CA -0.917 60.385 61.300 0.002 0.000 1.197 286 I CB 0.738 38.766 38.000 0.047 0.000 1.358 286 I HN 0.093 nan 8.210 nan 0.000 0.467 287 R N 5.882 126.350 120.500 -0.053 0.000 2.522 287 R HA 0.219 4.548 4.340 -0.019 0.000 0.284 287 R C -0.365 175.922 176.300 -0.021 0.000 1.032 287 R CA -0.000 56.083 56.100 -0.028 0.000 1.049 287 R CB 0.319 30.591 30.300 -0.047 0.000 0.956 287 R HN 0.526 nan 8.270 nan 0.000 0.422 288 Q N 1.330 121.129 119.800 -0.003 0.000 2.359 288 Q HA 0.370 4.698 4.340 -0.019 0.000 0.274 288 Q C -1.109 174.887 176.000 -0.006 0.000 1.074 288 Q CA -0.504 55.286 55.803 -0.021 0.000 0.810 288 Q CB 3.512 32.234 28.738 -0.027 0.000 1.342 288 Q HN 0.563 nan 8.270 nan 0.000 0.427 289 D N -0.174 120.210 120.400 -0.028 0.000 2.947 289 D HA 0.267 4.895 4.640 -0.019 0.000 0.224 289 D C 0.487 176.768 176.300 -0.032 0.000 1.230 289 D CA -0.363 53.628 54.000 -0.016 0.000 0.871 289 D CB 2.035 42.824 40.800 -0.018 0.000 1.671 289 D HN 0.655 nan 8.370 nan 0.000 0.507 290 G N 1.605 110.412 108.800 0.012 0.000 2.462 290 G HA2 -0.177 3.772 3.960 -0.019 0.000 0.220 290 G HA3 -0.177 3.772 3.960 -0.019 0.000 0.220 290 G C 1.308 176.177 174.900 -0.050 0.000 1.121 290 G CA 1.726 46.848 45.100 0.037 0.000 0.758 290 G HN 0.451 nan 8.290 nan 0.000 0.559 291 V N -2.752 117.148 119.914 -0.025 0.000 2.908 291 V HA 0.356 4.465 4.120 -0.019 0.000 0.240 291 V C 2.212 178.245 176.094 -0.101 0.000 1.117 291 V CA 1.325 63.599 62.300 -0.042 0.000 1.133 291 V CB -0.103 31.738 31.823 0.032 0.000 0.857 291 V HN 0.225 nan 8.190 nan 0.000 0.478 292 K N 1.042 121.393 120.400 -0.082 0.000 2.168 292 K HA 0.206 4.515 4.320 -0.019 0.000 0.201 292 K C 0.423 176.953 176.600 -0.117 0.000 1.049 292 K CA 1.215 57.449 56.287 -0.088 0.000 0.974 292 K CB 0.072 32.539 32.500 -0.055 0.000 0.792 292 K HN 0.461 nan 8.250 nan 0.000 0.463 293 T N 2.729 117.213 114.554 -0.116 0.000 3.154 293 T HA 0.328 4.667 4.350 -0.019 0.000 0.381 293 T C -0.625 173.975 174.700 -0.166 0.000 1.368 293 T CA -0.546 61.480 62.100 -0.123 0.000 1.155 293 T CB 0.591 69.412 68.868 -0.080 0.000 1.120 293 T HN 0.028 nan 8.240 nan 0.000 0.570 294 R N 2.532 122.879 120.500 -0.256 0.000 2.460 294 R HA 0.585 4.913 4.340 -0.019 0.000 0.303 294 R C -0.221 175.889 176.300 -0.317 0.000 0.968 294 R CA -0.716 55.168 56.100 -0.360 0.000 0.889 294 R CB 1.409 31.293 30.300 -0.693 0.000 1.123 294 R HN 0.522 nan 8.270 nan 0.000 0.455 295 N N 1.760 120.312 118.700 -0.246 0.000 2.542 295 N HA 0.094 4.823 4.740 -0.019 0.000 0.288 295 N C -0.178 175.304 175.510 -0.046 0.000 1.115 295 N CA -0.347 52.598 53.050 -0.175 0.000 0.924 295 N CB 0.916 39.351 38.487 -0.087 0.000 1.526 295 N HN 0.577 nan 8.380 nan 0.000 0.515 296 Y N 1.786 122.159 120.300 0.122 0.000 2.384 296 Y HA -0.029 4.509 4.550 -0.020 0.000 0.289 296 Y C 2.170 178.221 175.900 0.252 0.000 1.152 296 Y CA 1.052 59.327 58.100 0.291 0.000 1.258 296 Y CB 0.407 38.980 38.460 0.188 0.000 0.979 296 Y HN 0.685 nan 8.280 nan 0.000 0.549 297 G N -0.909 107.984 108.800 0.155 0.000 3.233 297 G HA2 0.312 4.260 3.960 -0.019 0.000 0.234 297 G HA3 0.312 4.260 3.960 -0.019 0.000 0.234 297 G C 0.879 175.785 174.900 0.009 0.000 1.137 297 G CA 0.385 45.449 45.100 -0.059 0.000 0.763 297 G HN 0.408 nan 8.290 nan 0.000 0.549 298 G N 0.710 109.522 108.800 0.020 0.000 3.022 298 G HA2 0.311 4.260 3.960 -0.019 0.000 0.157 298 G HA3 0.311 4.260 3.960 -0.019 0.000 0.157 298 G C 1.680 176.463 174.900 -0.196 0.000 1.468 298 G CA 0.856 45.889 45.100 -0.111 0.000 1.058 298 G HN 0.400 nan 8.290 nan 0.000 0.581 299 S N -0.819 114.741 115.700 -0.233 0.000 2.442 299 S HA -0.101 4.358 4.470 -0.019 0.000 0.236 299 S C 2.055 176.545 174.600 -0.183 0.000 1.007 299 S CA 2.041 60.085 58.200 -0.261 0.000 0.965 299 S CB -0.608 62.517 63.200 -0.124 0.000 0.773 299 S HN 0.370 nan 8.310 nan 0.000 0.504 300 T N 1.060 115.562 114.554 -0.086 0.000 2.746 300 T HA -0.081 4.257 4.350 -0.019 0.000 0.267 300 T C 1.381 175.923 174.700 -0.264 0.000 1.039 300 T CA 1.512 63.552 62.100 -0.099 0.000 1.142 300 T CB -0.552 68.398 68.868 0.136 0.000 0.866 300 T HN 0.584 nan 8.240 nan 0.000 0.444 301 Y N 1.698 121.865 120.300 -0.221 0.000 2.181 301 Y HA -0.007 4.532 4.550 -0.018 0.000 0.288 301 Y C 1.901 177.615 175.900 -0.310 0.000 1.146 301 Y CA 0.967 58.964 58.100 -0.171 0.000 1.164 301 Y CB -0.480 37.979 38.460 -0.001 0.000 0.982 301 Y HN 0.148 nan 8.280 nan 0.000 0.515 302 L N -1.626 119.353 121.223 -0.407 0.000 2.156 302 L HA -0.131 4.197 4.340 -0.019 0.000 0.208 302 L C 2.070 178.744 176.870 -0.327 0.000 1.095 302 L CA 0.660 55.146 54.840 -0.591 0.000 0.770 302 L CB -0.491 40.874 42.059 -1.157 0.000 0.914 302 L HN 0.081 nan 8.230 nan 0.000 0.439 303 V N -1.706 118.038 119.914 -0.282 0.000 2.403 303 V HA -0.157 3.952 4.120 -0.019 0.000 0.239 303 V C 2.417 178.309 176.094 -0.335 0.000 1.041 303 V CA 1.179 63.370 62.300 -0.183 0.000 1.051 303 V CB -0.026 31.718 31.823 -0.131 0.000 0.704 303 V HN 0.446 nan 8.190 nan 0.000 0.472 304 C N 1.346 120.276 119.300 -0.616 0.000 2.429 304 C HA -0.021 4.427 4.460 -0.019 0.000 0.277 304 C C 2.856 177.294 174.990 -0.920 0.000 1.262 304 C CA 0.864 59.297 59.018 -0.975 0.000 1.733 304 C CB -1.607 25.070 27.740 -1.771 0.000 2.010 304 C HN 0.696 nan 8.230 nan 0.000 0.483 305 G N 0.280 108.603 108.800 -0.796 0.000 2.509 305 G HA2 -0.125 3.824 3.960 -0.019 0.000 0.218 305 G HA3 -0.125 3.824 3.960 -0.019 0.000 0.218 305 G C 1.496 176.292 174.900 -0.172 0.000 1.124 305 G CA 1.647 46.577 45.100 -0.284 0.000 0.776 305 G HN 0.639 nan 8.290 nan 0.000 0.547 306 T N -2.733 111.738 114.554 -0.138 0.000 3.054 306 T HA 0.411 4.750 4.350 -0.019 0.000 0.255 306 T C 0.779 175.570 174.700 0.151 0.000 1.035 306 T CA -0.529 61.638 62.100 0.110 0.000 0.941 306 T CB 0.634 69.601 68.868 0.165 0.000 1.026 306 T HN -0.042 nan 8.240 nan 0.000 0.533 307 R N 0.574 121.019 120.500 -0.093 0.000 2.873 307 R HA 0.857 5.186 4.340 -0.019 0.000 0.264 307 R C -1.247 174.901 176.300 -0.253 0.000 1.026 307 R CA -1.031 55.027 56.100 -0.070 0.000 1.002 307 R CB 1.683 31.941 30.300 -0.071 0.000 1.174 307 R HN 0.147 nan 8.270 nan 0.000 0.488 308 V N -0.059 119.791 119.914 -0.107 0.000 2.971 308 V HA 0.656 4.765 4.120 -0.019 0.000 0.309 308 V C -0.735 175.367 176.094 0.012 0.000 1.130 308 V CA -0.873 61.366 62.300 -0.101 0.000 0.964 308 V CB 2.157 33.936 31.823 -0.073 0.000 1.029 308 V HN 0.966 nan 8.190 nan 0.000 0.427 309 A N 3.423 126.251 122.820 0.015 0.000 2.565 309 A HA 0.509 4.817 4.320 -0.019 0.000 0.237 309 A C 1.534 179.146 177.584 0.046 0.000 1.053 309 A CA 1.103 53.156 52.037 0.026 0.000 0.755 309 A CB -0.435 18.581 19.000 0.026 0.000 0.980 309 A HN 2.668 nan 8.150 nan 0.000 0.506 310 G N 1.058 109.881 108.800 0.038 0.000 2.284 310 G HA2 -0.209 3.739 3.960 -0.019 0.000 0.216 310 G HA3 -0.209 3.739 3.960 -0.019 0.000 0.216 310 G C 0.379 175.311 174.900 0.053 0.000 1.009 310 G CA 0.195 45.323 45.100 0.047 0.000 0.625 310 G HN 0.773 nan 8.290 nan 0.000 0.501 311 M N 3.510 123.137 119.600 0.044 0.000 2.239 311 M HA 0.308 4.776 4.480 -0.019 0.000 0.348 311 M C -1.743 174.503 176.300 -0.089 0.000 1.239 311 M CA -1.158 54.117 55.300 -0.043 0.000 1.114 311 M CB 0.564 33.134 32.600 -0.050 0.000 1.641 311 M HN 0.115 nan 8.290 nan 0.000 0.453 312 P HA 0.114 nan 4.420 nan 0.000 0.275 312 P C -0.967 176.279 177.300 -0.090 0.000 1.228 312 P CA -0.085 62.956 63.100 -0.099 0.000 0.786 312 P CB 0.524 32.169 31.700 -0.093 0.000 0.927 313 R N 1.299 121.792 120.500 -0.011 0.000 3.146 313 R HA -0.185 4.144 4.340 -0.019 0.000 0.250 313 R C 1.244 177.689 176.300 0.243 0.000 0.912 313 R CA 0.190 56.339 56.100 0.083 0.000 0.633 313 R CB -2.014 28.167 30.300 -0.198 0.000 1.180 313 R HN 0.544 nan 8.270 nan 0.000 0.464 314 M N -0.655 119.042 119.600 0.162 0.000 2.229 314 M HA -0.047 4.422 4.480 -0.019 0.000 0.264 314 M C 1.914 178.251 176.300 0.061 0.000 1.063 314 M CA 1.876 57.226 55.300 0.082 0.000 1.114 314 M CB 0.192 32.798 32.600 0.010 0.000 1.387 314 M HN 0.758 nan 8.290 nan 0.000 0.420 315 G N 0.607 109.410 108.800 0.005 0.000 2.162 315 G HA2 -0.253 3.695 3.960 -0.019 0.000 0.260 315 G HA3 -0.253 3.695 3.960 -0.019 0.000 0.260 315 G C 0.337 175.072 174.900 -0.275 0.000 0.976 315 G CA 0.620 45.437 45.100 -0.472 0.000 0.655 315 G HN 0.516 nan 8.290 nan 0.000 0.533 316 T N -2.158 112.306 114.554 -0.149 0.000 2.840 316 T HA 0.566 4.904 4.350 -0.019 0.000 0.317 316 T C 1.356 176.005 174.700 -0.085 0.000 1.401 316 T CA 1.069 63.090 62.100 -0.132 0.000 1.028 316 T CB 0.911 69.673 68.868 -0.177 0.000 1.317 316 T HN 0.870 nan 8.240 nan 0.000 0.495 317 T N 0.538 115.050 114.554 -0.071 0.000 3.088 317 T HA 0.224 4.562 4.350 -0.019 0.000 0.259 317 T C 0.581 175.268 174.700 -0.022 0.000 1.122 317 T CA 0.384 62.462 62.100 -0.037 0.000 1.095 317 T CB -0.281 68.573 68.868 -0.023 0.000 0.930 317 T HN 0.396 nan 8.240 nan 0.000 0.508 318 N N 0.839 119.514 118.700 -0.042 0.000 2.483 318 N HA 0.559 5.287 4.740 -0.019 0.000 0.267 318 N C -0.705 174.779 175.510 -0.043 0.000 0.998 318 N CA -0.331 52.733 53.050 0.022 0.000 0.918 318 N CB 1.517 40.085 38.487 0.135 0.000 1.215 318 N HN 0.370 nan 8.380 nan 0.000 0.500 319 G N 1.548 110.348 108.800 -0.000 0.000 2.335 319 G HA2 0.214 4.163 3.960 -0.019 0.000 0.314 319 G HA3 0.214 4.163 3.960 -0.019 0.000 0.314 319 G C 0.065 175.015 174.900 0.083 0.000 1.129 319 G CA -0.415 44.640 45.100 -0.075 0.000 0.912 319 G HN 0.629 nan 8.290 nan 0.000 0.443 320 W N 1.720 122.917 121.300 -0.172 0.000 2.863 320 W HA 0.093 4.744 4.660 -0.014 0.000 0.258 320 W C 1.615 178.002 176.519 -0.219 0.000 1.298 320 W CA -0.004 57.244 57.345 -0.162 0.000 1.451 320 W CB -0.853 28.546 29.460 -0.103 0.000 1.107 320 W HN 0.894 nan 8.180 nan 0.000 0.641 321 S N -1.349 114.149 115.700 -0.337 0.000 3.524 321 S HA -0.274 4.185 4.470 -0.019 0.000 0.377 321 S C 0.576 174.984 174.600 -0.319 0.000 0.949 321 S CA 0.863 58.429 58.200 -1.056 0.000 1.264 321 S CB -2.240 60.556 63.200 -0.674 0.000 0.918 321 S HN 0.254 nan 8.310 nan 0.000 0.517 322 C N 0.230 119.413 119.300 -0.195 0.000 2.341 322 C HA 0.467 4.915 4.460 -0.019 0.000 0.372 322 C C 1.150 176.031 174.990 -0.182 0.000 1.430 322 C CA -0.051 58.744 59.018 -0.372 0.000 2.316 322 C CB -0.385 26.806 27.740 -0.915 0.000 2.416 322 C HN 0.859 nan 8.230 nan 0.000 0.583 323 I N 2.389 123.004 120.570 0.076 0.000 2.321 323 I HA 0.468 4.627 4.170 -0.019 0.000 0.291 323 I C -0.550 175.821 176.117 0.423 0.000 0.998 323 I CA -0.112 61.310 61.300 0.204 0.000 1.227 323 I CB 0.567 38.676 38.000 0.182 0.000 1.368 323 I HN 0.306 nan 8.210 nan 0.000 0.466 324 F N 4.436 124.500 119.950 0.190 0.000 2.629 324 F HA 0.904 5.419 4.527 -0.021 0.000 0.316 324 F C -0.425 175.436 175.800 0.101 0.000 1.081 324 F CA -1.339 56.698 58.000 0.062 0.000 0.954 324 F CB 0.932 39.778 39.000 -0.255 0.000 1.337 324 F HN 0.380 nan 8.300 nan 0.000 0.474 325 A N 2.202 125.228 122.820 0.342 0.000 2.354 325 A HA 0.598 4.906 4.320 -0.019 0.000 0.269 325 A C 0.120 177.868 177.584 0.273 0.000 1.109 325 A CA -0.745 51.438 52.037 0.243 0.000 0.800 325 A CB 0.292 19.424 19.000 0.221 0.000 1.045 325 A HN 0.824 nan 8.150 nan 0.000 0.489 326 R N 1.267 121.874 120.500 0.179 0.000 2.577 326 R HA 0.383 4.712 4.340 -0.019 0.000 0.269 326 R C 1.426 177.852 176.300 0.211 0.000 1.084 326 R CA 0.155 56.392 56.100 0.229 0.000 1.163 326 R CB 0.678 31.103 30.300 0.208 0.000 1.100 326 R HN 0.819 nan 8.270 nan 0.000 0.547 327 A N 1.501 124.453 122.820 0.220 0.000 1.940 327 A HA -0.216 4.092 4.320 -0.019 0.000 0.219 327 A C 2.148 179.827 177.584 0.157 0.000 1.176 327 A CA 2.104 54.239 52.037 0.164 0.000 0.631 327 A CB -0.737 18.348 19.000 0.141 0.000 0.814 327 A HN 0.835 nan 8.150 nan 0.000 0.446 328 A N -1.239 121.691 122.820 0.184 0.000 1.972 328 A HA -0.108 4.200 4.320 -0.019 0.000 0.219 328 A C 2.121 179.786 177.584 0.135 0.000 1.169 328 A CA 2.201 54.357 52.037 0.197 0.000 0.635 328 A CB -0.445 18.727 19.000 0.286 0.000 0.810 328 A HN 0.586 nan 8.150 nan 0.000 0.446 329 M N -0.270 119.395 119.600 0.107 0.000 2.123 329 M HA -0.040 4.429 4.480 -0.019 0.000 0.263 329 M C 1.838 178.195 176.300 0.094 0.000 1.069 329 M CA 1.735 57.071 55.300 0.061 0.000 1.133 329 M CB -0.549 32.097 32.600 0.078 0.000 1.356 329 M HN 0.088 nan 8.290 nan 0.000 0.415 330 V N 0.174 120.182 119.914 0.157 0.000 2.490 330 V HA -0.267 3.841 4.120 -0.019 0.000 0.250 330 V C 2.357 178.622 176.094 0.284 0.000 1.061 330 V CA 2.038 64.483 62.300 0.241 0.000 1.064 330 V CB -1.041 30.873 31.823 0.153 0.000 0.670 330 V HN 0.629 nan 8.190 nan 0.000 0.461 331 Q N -0.364 119.540 119.800 0.175 0.000 2.364 331 Q HA -0.163 4.166 4.340 -0.019 0.000 0.207 331 Q C 2.081 178.112 176.000 0.051 0.000 0.970 331 Q CA 0.763 56.655 55.803 0.148 0.000 0.888 331 Q CB 0.098 28.905 28.738 0.116 0.000 0.951 331 Q HN 0.470 nan 8.270 nan 0.000 0.469 332 K N -0.493 119.875 120.400 -0.053 0.000 2.211 332 K HA -0.105 4.203 4.320 -0.019 0.000 0.203 332 K C 1.260 177.575 176.600 -0.475 0.000 1.050 332 K CA 1.052 57.156 56.287 -0.304 0.000 0.945 332 K CB 0.016 32.233 32.500 -0.473 0.000 0.732 332 K HN 0.291 nan 8.250 nan 0.000 0.451 333 F N -1.199 118.710 119.950 -0.068 0.000 2.622 333 F HA 0.164 4.684 4.527 -0.012 0.000 0.288 333 F C 0.337 175.854 175.800 -0.473 0.000 1.120 333 F CA -0.146 57.703 58.000 -0.253 0.000 1.423 333 F CB 0.403 39.260 39.000 -0.238 0.000 1.127 333 F HN -0.218 nan 8.300 nan 0.000 0.588 334 F N 0.173 120.186 119.950 0.106 0.000 2.552 334 F HA 0.220 4.733 4.527 -0.024 0.000 0.369 334 F C 1.311 177.124 175.800 0.022 0.000 1.112 334 F CA -1.153 56.882 58.000 0.058 0.000 1.129 334 F CB 0.810 39.846 39.000 0.060 0.000 1.360 334 F HN -0.170 nan 8.300 nan 0.000 0.473 335 S N 0.881 116.642 115.700 0.103 0.000 2.374 335 S HA -0.224 4.234 4.470 -0.019 0.000 0.227 335 S C 0.851 175.503 174.600 0.088 0.000 1.037 335 S CA 1.294 59.530 58.200 0.061 0.000 1.024 335 S CB -0.253 62.956 63.200 0.015 0.000 0.861 335 S HN 0.521 nan 8.310 nan 0.000 0.456 336 N N 1.134 119.902 118.700 0.114 0.000 2.485 336 N HA 0.298 5.026 4.740 -0.019 0.000 0.243 336 N C 0.470 176.050 175.510 0.117 0.000 0.987 336 N CA -0.369 52.737 53.050 0.093 0.000 0.940 336 N CB 0.723 39.254 38.487 0.074 0.000 1.122 336 N HN 0.336 nan 8.380 nan 0.000 0.509 337 L N 2.264 123.535 121.223 0.081 0.000 2.447 337 L HA -0.107 4.222 4.340 -0.019 0.000 0.225 337 L C 1.524 178.382 176.870 -0.021 0.000 1.148 337 L CA 0.942 55.804 54.840 0.036 0.000 0.808 337 L CB -0.048 42.025 42.059 0.024 0.000 0.928 337 L HN 0.572 nan 8.230 nan 0.000 0.448 338 E N -0.208 119.996 120.200 0.007 0.000 2.347 338 E HA -0.150 4.189 4.350 -0.019 0.000 0.196 338 E C 1.013 177.603 176.600 -0.016 0.000 1.008 338 E CA 0.549 56.942 56.400 -0.012 0.000 0.852 338 E CB 0.100 29.803 29.700 0.005 0.000 0.783 338 E HN 0.488 nan 8.360 nan 0.000 0.505 339 D N 0.352 120.769 120.400 0.028 0.000 2.355 339 D HA -0.017 4.611 4.640 -0.019 0.000 0.218 339 D C 0.140 176.384 176.300 -0.092 0.000 1.004 339 D CA 0.251 54.297 54.000 0.078 0.000 0.880 339 D CB 0.351 41.306 40.800 0.258 0.000 0.911 339 D HN -0.051 nan 8.370 nan 0.000 0.528 340 V N 3.036 122.719 119.914 -0.385 0.000 2.479 340 V HA 0.067 4.175 4.120 -0.019 0.000 0.281 340 V C -2.007 173.848 176.094 -0.397 0.000 1.031 340 V CA -1.193 60.620 62.300 -0.813 0.000 1.038 340 V CB 0.578 31.989 31.823 -0.685 0.000 0.981 340 V HN -0.099 nan 8.190 nan 0.000 0.478 341 P HA 0.170 nan 4.420 nan 0.000 0.262 341 P C -0.385 176.819 177.300 -0.160 0.000 1.199 341 P CA 0.497 63.504 63.100 -0.155 0.000 0.763 341 P CB 0.231 31.878 31.700 -0.087 0.000 0.790 342 M N 2.788 122.318 119.600 -0.117 0.000 2.531 342 M HA 0.300 4.769 4.480 -0.019 0.000 0.286 342 M C -0.650 175.601 176.300 -0.082 0.000 1.232 342 M CA -1.164 54.067 55.300 -0.114 0.000 0.877 342 M CB 1.951 34.480 32.600 -0.118 0.000 1.726 342 M HN 0.106 nan 8.290 nan 0.000 0.463 343 L N 4.341 125.508 121.223 -0.093 0.000 2.367 343 L HA 0.425 4.753 4.340 -0.019 0.000 0.275 343 L C -2.186 174.624 176.870 -0.101 0.000 1.129 343 L CA -0.655 54.119 54.840 -0.109 0.000 0.839 343 L CB 0.254 42.245 42.059 -0.112 0.000 1.133 343 L HN 0.393 nan 8.230 nan 0.000 0.453 344 P HA 0.122 nan 4.420 nan 0.000 0.268 344 P C -0.023 177.237 177.300 -0.067 0.000 1.205 344 P CA 0.138 63.198 63.100 -0.067 0.000 0.771 344 P CB 0.845 32.517 31.700 -0.047 0.000 0.858 345 A N 3.174 125.964 122.820 -0.050 0.000 1.972 345 A HA -0.192 4.116 4.320 -0.019 0.000 0.219 345 A C 1.519 179.082 177.584 -0.034 0.000 1.169 345 A CA 1.942 53.953 52.037 -0.043 0.000 0.635 345 A CB -1.028 17.952 19.000 -0.035 0.000 0.810 345 A HN 0.666 nan 8.150 nan 0.000 0.446 346 D N -0.750 119.633 120.400 -0.028 0.000 2.336 346 D HA 0.090 4.718 4.640 -0.019 0.000 0.229 346 D C -0.003 176.289 176.300 -0.014 0.000 1.061 346 D CA 0.098 54.087 54.000 -0.017 0.000 0.875 346 D CB -0.456 40.338 40.800 -0.010 0.000 0.904 346 D HN 0.123 nan 8.370 nan 0.000 0.525 347 V N 1.294 121.189 119.914 -0.031 0.000 2.350 347 V HA 0.157 4.265 4.120 -0.019 0.000 0.276 347 V C 0.472 176.566 176.094 0.000 0.000 1.028 347 V CA -0.830 61.455 62.300 -0.026 0.000 0.860 347 V CB 1.131 32.880 31.823 -0.123 0.000 0.990 347 V HN 0.037 nan 8.190 nan 0.000 0.453 348 E N 4.214 124.436 120.200 0.035 0.000 2.366 348 E HA 0.364 4.703 4.350 -0.019 0.000 0.266 348 E C -0.662 175.972 176.600 0.057 0.000 1.051 348 E CA -0.289 56.130 56.400 0.031 0.000 0.884 348 E CB 1.486 31.204 29.700 0.029 0.000 1.006 348 E HN 0.533 nan 8.360 nan 0.000 0.417 349 I N 4.341 124.895 120.570 -0.027 0.000 2.304 349 I HA 0.192 4.351 4.170 -0.019 0.000 0.291 349 I C -2.030 174.015 176.117 -0.121 0.000 1.018 349 I CA -2.123 59.087 61.300 -0.149 0.000 1.260 349 I CB 0.802 38.684 38.000 -0.195 0.000 1.390 349 I HN 0.214 nan 8.210 nan 0.000 0.475 350 P HA 0.026 nan 4.420 nan 0.000 0.267 350 P C 0.780 178.035 177.300 -0.076 0.000 1.200 350 P CA -0.055 63.011 63.100 -0.056 0.000 0.772 350 P CB 0.501 32.192 31.700 -0.015 0.000 0.855 351 T N -1.526 113.005 114.554 -0.038 0.000 3.107 351 T HA 0.181 4.520 4.350 -0.019 0.000 0.249 351 T C 0.389 175.076 174.700 -0.022 0.000 1.096 351 T CA 0.229 62.309 62.100 -0.032 0.000 1.012 351 T CB -0.050 68.807 68.868 -0.017 0.000 0.977 351 T HN 0.276 nan 8.240 nan 0.000 0.527 352 K N 0.003 120.393 120.400 -0.017 0.000 2.469 352 K HA 0.578 4.887 4.320 -0.019 0.000 0.254 352 K C 0.416 177.016 176.600 0.001 0.000 0.939 352 K CA -0.714 55.571 56.287 -0.004 0.000 0.812 352 K CB 2.014 34.517 32.500 0.006 0.000 1.301 352 K HN 0.035 nan 8.250 nan 0.000 0.433 353 G N 1.277 110.081 108.800 0.008 0.000 2.141 353 G HA2 -0.218 3.731 3.960 -0.019 0.000 0.242 353 G HA3 -0.218 3.731 3.960 -0.019 0.000 0.242 353 G C -0.073 174.838 174.900 0.018 0.000 0.982 353 G CA -0.163 44.950 45.100 0.022 0.000 0.662 353 G HN 0.448 nan 8.290 nan 0.000 0.527 354 L N 0.480 121.698 121.223 -0.008 0.000 2.725 354 L HA 0.355 4.683 4.340 -0.019 0.000 0.270 354 L C 0.159 177.024 176.870 -0.008 0.000 1.422 354 L CA -0.507 54.321 54.840 -0.020 0.000 0.770 354 L CB 0.593 42.596 42.059 -0.094 0.000 1.081 354 L HN 0.028 nan 8.230 nan 0.000 0.527 355 D N -0.487 119.918 120.400 0.007 0.000 2.388 355 D HA 0.048 4.677 4.640 -0.019 0.000 0.208 355 D C 1.083 177.392 176.300 0.016 0.000 1.035 355 D CA 0.578 54.584 54.000 0.009 0.000 0.875 355 D CB 1.107 41.913 40.800 0.010 0.000 0.984 355 D HN 0.401 nan 8.370 nan 0.000 0.508 356 T N -1.651 112.916 114.554 0.021 0.000 2.942 356 T HA 0.268 4.606 4.350 -0.019 0.000 0.289 356 T C 0.632 175.349 174.700 0.029 0.000 1.044 356 T CA -0.652 61.462 62.100 0.024 0.000 1.023 356 T CB 2.578 71.461 68.868 0.024 0.000 1.123 356 T HN -0.418 nan 8.240 nan 0.000 0.512 357 D N 0.230 120.645 120.400 0.026 0.000 2.123 357 D HA -0.090 4.539 4.640 -0.019 0.000 0.196 357 D C 1.805 178.125 176.300 0.033 0.000 0.992 357 D CA 1.449 55.462 54.000 0.023 0.000 0.833 357 D CB -0.091 40.715 40.800 0.011 0.000 0.954 357 D HN 0.864 nan 8.370 nan 0.000 0.455 358 E N 0.190 120.408 120.200 0.030 0.000 2.077 358 E HA -0.219 4.120 4.350 -0.019 0.000 0.193 358 E C 1.962 178.595 176.600 0.056 0.000 0.989 358 E CA 1.028 57.449 56.400 0.035 0.000 0.800 358 E CB 0.104 29.820 29.700 0.027 0.000 0.746 358 E HN 0.338 nan 8.360 nan 0.000 0.452 359 Q N -0.108 119.727 119.800 0.059 0.000 2.079 359 Q HA -0.153 4.175 4.340 -0.019 0.000 0.200 359 Q C 2.272 178.346 176.000 0.122 0.000 0.974 359 Q CA 1.027 56.879 55.803 0.082 0.000 0.840 359 Q CB 0.010 28.785 28.738 0.062 0.000 0.898 359 Q HN 0.365 nan 8.270 nan 0.000 0.430 360 I N 1.425 122.056 120.570 0.101 0.000 2.179 360 I HA -0.248 3.911 4.170 -0.019 0.000 0.242 360 I C 1.657 177.891 176.117 0.194 0.000 1.088 360 I CA 1.442 62.823 61.300 0.135 0.000 1.357 360 I CB -1.040 37.020 38.000 0.101 0.000 1.051 360 I HN 0.198 nan 8.210 nan 0.000 0.409 361 D N 1.035 121.517 120.400 0.136 0.000 2.104 361 D HA -0.126 4.503 4.640 -0.019 0.000 0.194 361 D C 2.278 178.655 176.300 0.129 0.000 0.994 361 D CA 1.649 55.725 54.000 0.126 0.000 0.830 361 D CB -0.098 40.743 40.800 0.069 0.000 0.959 361 D HN 0.296 nan 8.370 nan 0.000 0.452 362 A N 0.241 123.130 122.820 0.116 0.000 1.883 362 A HA -0.196 4.113 4.320 -0.019 0.000 0.217 362 A C 2.167 179.814 177.584 0.105 0.000 1.186 362 A CA 1.192 53.280 52.037 0.086 0.000 0.624 362 A CB -1.060 17.986 19.000 0.076 0.000 0.822 362 A HN 0.270 nan 8.150 nan 0.000 0.444 363 F N 1.140 121.122 119.950 0.053 0.000 2.134 363 F HA -0.169 4.345 4.527 -0.023 0.000 0.299 363 F C 1.798 177.676 175.800 0.129 0.000 1.097 363 F CA 2.061 60.116 58.000 0.091 0.000 1.264 363 F CB -0.148 38.921 39.000 0.115 0.000 1.001 363 F HN 0.237 nan 8.300 nan 0.000 0.479 364 D N 0.361 120.983 120.400 0.370 0.000 2.144 364 D HA -0.145 4.484 4.640 -0.019 0.000 0.199 364 D C 2.379 178.740 176.300 0.101 0.000 0.984 364 D CA 1.357 55.517 54.000 0.267 0.000 0.834 364 D CB -0.623 40.338 40.800 0.268 0.000 0.955 364 D HN 0.386 nan 8.370 nan 0.000 0.465 365 A N 1.050 123.900 122.820 0.050 0.000 1.877 365 A HA -0.222 4.086 4.320 -0.019 0.000 0.216 365 A C 2.114 179.634 177.584 -0.107 0.000 1.186 365 A CA 1.838 53.868 52.037 -0.012 0.000 0.620 365 A CB -0.670 18.324 19.000 -0.009 0.000 0.822 365 A HN 0.300 nan 8.150 nan 0.000 0.443 366 E N -1.006 119.059 120.200 -0.226 0.000 2.209 366 E HA -0.233 4.105 4.350 -0.019 0.000 0.196 366 E C 0.901 177.156 176.600 -0.575 0.000 0.993 366 E CA 1.248 57.386 56.400 -0.437 0.000 0.819 366 E CB -0.143 29.172 29.700 -0.642 0.000 0.745 366 E HN 0.765 nan 8.360 nan 0.000 0.477 367 H N -1.292 117.666 119.070 -0.186 0.000 2.505 367 H HA 0.211 4.755 4.556 -0.020 0.000 0.286 367 H C 0.864 176.147 175.328 -0.075 0.000 1.072 367 H CA 0.499 56.462 56.048 -0.142 0.000 1.141 367 H CB 0.954 30.617 29.762 -0.164 0.000 1.550 367 H HN 0.326 nan 8.280 nan 0.000 0.547 368 G N 2.524 111.325 108.800 0.001 0.000 2.283 368 G HA2 -0.271 3.677 3.960 -0.019 0.000 0.280 368 G HA3 -0.271 3.677 3.960 -0.019 0.000 0.280 368 G C 0.807 175.722 174.900 0.026 0.000 1.029 368 G CA 0.785 45.892 45.100 0.011 0.000 0.840 368 G HN 0.649 nan 8.290 nan 0.000 0.505 369 I N -3.081 117.516 120.570 0.046 0.000 3.762 369 I HA 0.481 4.639 4.170 -0.019 0.000 0.333 369 I C 0.756 176.906 176.117 0.055 0.000 1.566 369 I CA -0.980 60.328 61.300 0.013 0.000 1.129 369 I CB 0.107 38.088 38.000 -0.033 0.000 1.218 369 I HN 0.001 nan 8.210 nan 0.000 0.456 370 R N 0.496 121.062 120.500 0.111 0.000 2.560 370 R HA 0.333 4.661 4.340 -0.019 0.000 0.270 370 R C 1.122 177.527 176.300 0.175 0.000 1.074 370 R CA -0.185 56.029 56.100 0.190 0.000 1.140 370 R CB 0.893 31.270 30.300 0.128 0.000 1.073 370 R HN 0.089 nan 8.270 nan 0.000 0.527 371 T N 1.490 116.188 114.554 0.240 0.000 2.803 371 T HA -0.195 4.143 4.350 -0.019 0.000 0.269 371 T C 1.523 176.280 174.700 0.095 0.000 1.052 371 T CA 1.949 64.157 62.100 0.180 0.000 1.136 371 T CB -0.137 68.831 68.868 0.166 0.000 0.864 371 T HN 0.721 nan 8.240 nan 0.000 0.467 372 E N 1.148 121.392 120.200 0.074 0.000 2.150 372 E HA -0.171 4.167 4.350 -0.019 0.000 0.193 372 E C 1.394 178.021 176.600 0.046 0.000 0.985 372 E CA 1.319 57.746 56.400 0.045 0.000 0.814 372 E CB -0.184 29.535 29.700 0.031 0.000 0.752 372 E HN 0.373 nan 8.360 nan 0.000 0.466 373 D N 0.626 121.061 120.400 0.058 0.000 2.149 373 D HA -0.111 4.517 4.640 -0.019 0.000 0.201 373 D C 1.913 178.257 176.300 0.073 0.000 0.972 373 D CA 1.100 55.132 54.000 0.053 0.000 0.835 373 D CB -0.168 40.660 40.800 0.046 0.000 0.966 373 D HN 0.244 nan 8.370 nan 0.000 0.476 374 M N 0.726 120.375 119.600 0.081 0.000 2.117 374 M HA -0.080 4.388 4.480 -0.019 0.000 0.262 374 M C 1.885 178.271 176.300 0.144 0.000 1.065 374 M CA 1.278 56.650 55.300 0.120 0.000 1.114 374 M CB -0.342 32.311 32.600 0.088 0.000 1.361 374 M HN -0.094 nan 8.290 nan 0.000 0.408 375 I N -0.408 120.193 120.570 0.053 0.000 2.179 375 I HA -0.315 3.843 4.170 -0.019 0.000 0.242 375 I C 2.473 178.589 176.117 -0.003 0.000 1.088 375 I CA 1.510 62.803 61.300 -0.012 0.000 1.357 375 I CB -0.632 37.355 38.000 -0.021 0.000 1.051 375 I HN 0.382 nan 8.210 nan 0.000 0.409 376 K N 1.376 121.791 120.400 0.025 0.000 2.032 376 K HA -0.213 4.096 4.320 -0.019 0.000 0.209 376 K C 2.203 178.825 176.600 0.036 0.000 1.048 376 K CA 1.652 57.952 56.287 0.021 0.000 0.927 376 K CB -0.139 32.377 32.500 0.026 0.000 0.712 376 K HN 0.291 nan 8.250 nan 0.000 0.441 377 A N 0.860 123.741 122.820 0.103 0.000 1.933 377 A HA -0.084 4.224 4.320 -0.019 0.000 0.218 377 A C 2.255 179.892 177.584 0.088 0.000 1.175 377 A CA 1.849 53.995 52.037 0.182 0.000 0.628 377 A CB -0.669 18.529 19.000 0.329 0.000 0.814 377 A HN 0.496 nan 8.150 nan 0.000 0.444 378 A N -1.623 121.156 122.820 -0.068 0.000 2.067 378 A HA 0.368 4.676 4.320 -0.019 0.000 0.217 378 A C 1.941 179.360 177.584 -0.275 0.000 1.156 378 A CA 1.340 53.045 52.037 -0.553 0.000 0.683 378 A CB -1.053 17.613 19.000 -0.557 0.000 0.808 378 A HN 1.933 nan 8.150 nan 0.000 0.455 379 G N -0.775 107.945 108.800 -0.133 0.000 2.249 379 G HA2 -0.209 3.740 3.960 -0.019 0.000 0.273 379 G HA3 -0.209 3.740 3.960 -0.019 0.000 0.273 379 G C -0.274 174.574 174.900 -0.086 0.000 1.036 379 G CA 0.562 45.608 45.100 -0.090 0.000 0.824 379 G HN 0.684 nan 8.290 nan 0.000 0.504 380 D N -0.970 119.372 120.400 -0.098 0.000 2.891 380 D HA 0.317 4.945 4.640 -0.019 0.000 0.224 380 D C 0.509 176.730 176.300 -0.131 0.000 1.321 380 D CA -0.619 53.334 54.000 -0.077 0.000 0.929 380 D CB 1.044 41.867 40.800 0.039 0.000 1.551 380 D HN -0.125 nan 8.370 nan 0.000 0.574 381 D N 1.895 122.229 120.400 -0.110 0.000 2.263 381 D HA -0.076 4.553 4.640 -0.019 0.000 0.208 381 D C 1.538 177.743 176.300 -0.159 0.000 0.971 381 D CA 0.814 54.757 54.000 -0.095 0.000 0.867 381 D CB 0.270 41.050 40.800 -0.033 0.000 0.929 381 D HN 0.404 nan 8.370 nan 0.000 0.492 382 R N 0.278 120.596 120.500 -0.303 0.000 2.299 382 R HA 0.209 4.538 4.340 -0.019 0.000 0.197 382 R C 1.003 177.031 176.300 -0.453 0.000 0.971 382 R CA 0.256 56.127 56.100 -0.382 0.000 1.030 382 R CB 0.270 30.318 30.300 -0.420 0.000 0.932 382 R HN -0.057 nan 8.270 nan 0.000 0.477 383 A N 1.705 124.029 122.820 -0.826 0.000 3.029 383 A HA 0.113 4.422 4.320 -0.019 0.000 0.251 383 A C 0.270 177.618 177.584 -0.392 0.000 1.749 383 A CA -0.062 51.264 52.037 -1.185 0.000 1.386 383 A CB -0.719 17.730 19.000 -0.919 0.000 1.043 383 A HN 0.225 nan 8.150 nan 0.000 0.638 384 L N 1.463 122.599 121.223 -0.145 0.000 2.437 384 L HA 0.248 4.577 4.340 -0.019 0.000 0.243 384 L C -0.307 176.635 176.870 0.120 0.000 1.346 384 L CA 0.179 55.052 54.840 0.055 0.000 1.233 384 L CB -0.752 41.394 42.059 0.145 0.000 1.436 384 L HN 0.475 nan 8.230 nan 0.000 0.416 385 L N 0.202 121.472 121.223 0.077 0.000 2.286 385 L HA 0.554 4.883 4.340 -0.019 0.000 0.265 385 L C -1.032 175.962 176.870 0.206 0.000 1.012 385 L CA -1.062 53.862 54.840 0.138 0.000 0.818 385 L CB 1.943 44.050 42.059 0.081 0.000 1.337 385 L HN 0.046 nan 8.230 nan 0.000 0.438 386 Y N -0.127 120.201 120.300 0.046 0.000 2.354 386 Y HA 0.302 4.840 4.550 -0.020 0.000 0.330 386 Y C 0.151 176.051 175.900 0.000 0.000 1.011 386 Y CA -0.931 57.189 58.100 0.034 0.000 1.099 386 Y CB 1.935 40.432 38.460 0.061 0.000 1.179 386 Y HN 0.512 nan 8.280 nan 0.000 0.442 387 S N 2.297 117.682 115.700 -0.526 0.000 2.650 387 S HA 0.407 4.866 4.470 -0.019 0.000 0.240 387 S C 0.712 174.916 174.600 -0.660 0.000 1.007 387 S CA -0.015 57.899 58.200 -0.478 0.000 0.984 387 S CB -0.062 62.976 63.200 -0.269 0.000 0.910 387 S HN 0.870 nan 8.310 nan 0.000 0.509 388 G N 1.324 109.285 108.800 -1.398 0.000 2.683 388 G HA2 0.360 4.308 3.960 -0.019 0.000 0.260 388 G HA3 0.360 4.308 3.960 -0.019 0.000 0.260 388 G C 1.009 175.682 174.900 -0.377 0.000 1.238 388 G CA -0.068 44.542 45.100 -0.817 0.000 0.934 388 G HN 0.809 nan 8.290 nan 0.000 0.534 389 V N -2.034 117.867 119.914 -0.022 0.000 3.306 389 V HA 0.256 4.364 4.120 -0.019 0.000 0.264 389 V C 1.502 177.629 176.094 0.055 0.000 1.149 389 V CA 0.532 62.812 62.300 -0.034 0.000 1.143 389 V CB -1.040 30.668 31.823 -0.192 0.000 0.767 389 V HN 0.762 nan 8.190 nan 0.000 0.476 390 G N 0.610 109.570 108.800 0.268 0.000 2.307 390 G HA2 0.429 4.378 3.960 -0.019 0.000 0.271 390 G HA3 0.429 4.378 3.960 -0.019 0.000 0.271 390 G C 1.130 176.178 174.900 0.247 0.000 1.191 390 G CA 0.475 45.727 45.100 0.254 0.000 1.024 390 G HN 1.548 nan 8.290 nan 0.000 0.441 391 G N 0.959 109.838 108.800 0.132 0.000 2.194 391 G HA2 0.335 4.283 3.960 -0.019 0.000 0.236 391 G HA3 0.335 4.283 3.960 -0.019 0.000 0.236 391 G C 0.980 175.933 174.900 0.087 0.000 0.987 391 G CA 0.613 45.797 45.100 0.140 0.000 0.635 391 G HN 2.774 nan 8.290 nan 0.000 0.520 392 G N -1.214 107.605 108.800 0.031 0.000 2.423 392 G HA2 0.349 4.298 3.960 -0.019 0.000 0.684 392 G HA3 0.349 4.298 3.960 -0.019 0.000 0.684 392 G C -0.357 174.506 174.900 -0.061 0.000 1.309 392 G CA 0.302 45.389 45.100 -0.022 0.000 0.950 392 G HN 1.088 nan 8.290 nan 0.000 0.587 393 R N 0.586 121.037 120.500 -0.081 0.000 2.421 393 R HA 0.302 4.630 4.340 -0.019 0.000 0.305 393 R C 0.451 176.672 176.300 -0.131 0.000 1.039 393 R CA -0.195 55.844 56.100 -0.102 0.000 1.003 393 R CB 0.229 30.476 30.300 -0.087 0.000 0.959 393 R HN 0.444 nan 8.270 nan 0.000 0.427 394 R N 3.535 123.938 120.500 -0.160 0.000 2.532 394 R HA 0.353 4.682 4.340 -0.019 0.000 0.272 394 R C -0.278 175.919 176.300 -0.172 0.000 1.032 394 R CA -0.489 55.490 56.100 -0.202 0.000 1.089 394 R CB 1.140 31.301 30.300 -0.231 0.000 1.098 394 R HN 0.596 nan 8.270 nan 0.000 0.526 395 K N 0.989 121.278 120.400 -0.185 0.000 2.340 395 K HA 0.448 4.757 4.320 -0.019 0.000 0.244 395 K C 1.154 177.691 176.600 -0.104 0.000 0.973 395 K CA -0.686 55.525 56.287 -0.125 0.000 0.828 395 K CB 2.038 34.475 32.500 -0.105 0.000 1.226 395 K HN 0.336 nan 8.250 nan 0.000 0.437 396 I N 0.116 120.653 120.570 -0.055 0.000 2.556 396 I HA -0.049 4.110 4.170 -0.019 0.000 0.251 396 I C 0.715 176.864 176.117 0.054 0.000 1.105 396 I CA 0.693 61.983 61.300 -0.016 0.000 1.436 396 I CB 0.453 38.435 38.000 -0.029 0.000 1.139 396 I HN 0.511 nan 8.210 nan 0.000 0.438 397 Q N 0.202 120.038 119.800 0.060 0.000 2.394 397 Q HA 0.350 4.678 4.340 -0.019 0.000 0.273 397 Q C -0.926 175.155 176.000 0.135 0.000 1.089 397 Q CA -0.344 55.536 55.803 0.128 0.000 0.812 397 Q CB 2.787 31.579 28.738 0.091 0.000 1.353 397 Q HN -0.005 nan 8.270 nan 0.000 0.438 398 T N 0.226 114.938 114.554 0.264 0.000 2.908 398 T HA 0.261 4.599 4.350 -0.019 0.000 0.290 398 T C -0.204 174.741 174.700 0.409 0.000 1.034 398 T CA -0.438 61.815 62.100 0.255 0.000 1.010 398 T CB 0.953 69.936 68.868 0.190 0.000 1.068 398 T HN 0.759 nan 8.240 nan 0.000 0.481 399 D N 1.506 122.082 120.400 0.293 0.000 2.339 399 D HA 0.442 5.071 4.640 -0.019 0.000 0.217 399 D C 0.161 176.777 176.300 0.527 0.000 1.050 399 D CA -0.135 54.061 54.000 0.326 0.000 0.856 399 D CB 0.249 41.137 40.800 0.146 0.000 0.922 399 D HN 0.610 nan 8.370 nan 0.000 0.518 400 A N 0.340 123.397 122.820 0.396 0.000 2.512 400 A HA 0.451 4.760 4.320 -0.019 0.000 0.294 400 A C -1.024 176.475 177.584 -0.142 0.000 1.054 400 A CA -0.804 51.296 52.037 0.104 0.000 0.756 400 A CB 0.653 19.699 19.000 0.076 0.000 1.293 400 A HN 0.162 nan 8.150 nan 0.000 0.395 401 I N 3.342 123.628 120.570 -0.474 0.000 2.372 401 I HA 0.079 4.237 4.170 -0.019 0.000 0.298 401 I C 1.359 177.361 176.117 -0.192 0.000 1.137 401 I CA 0.524 61.608 61.300 -0.360 0.000 1.314 401 I CB 0.401 38.096 38.000 -0.508 0.000 1.444 401 I HN 0.768 nan 8.210 nan 0.000 0.541 402 S N 3.105 118.716 115.700 -0.147 0.000 2.564 402 S HA 0.403 4.861 4.470 -0.019 0.000 0.231 402 S C 0.708 175.180 174.600 -0.212 0.000 1.067 402 S CA 0.099 58.218 58.200 -0.134 0.000 0.908 402 S CB 0.947 64.093 63.200 -0.091 0.000 0.809 402 S HN 0.605 nan 8.310 nan 0.000 0.491 403 G N 0.099 108.742 108.800 -0.262 0.000 2.649 403 G HA2 0.473 4.422 3.960 -0.019 0.000 0.290 403 G HA3 0.473 4.422 3.960 -0.019 0.000 0.290 403 G C -0.323 174.341 174.900 -0.394 0.000 1.426 403 G CA -0.562 44.312 45.100 -0.378 0.000 0.794 403 G HN 0.022 nan 8.290 nan 0.000 0.483 404 F N 0.959 120.605 119.950 -0.507 0.000 2.202 404 F HA -0.074 4.440 4.527 -0.022 0.000 0.301 404 F C 2.724 178.154 175.800 -0.617 0.000 1.082 404 F CA 2.498 60.245 58.000 -0.421 0.000 1.313 404 F CB 0.031 38.920 39.000 -0.185 0.000 1.024 404 F HN 0.420 nan 8.300 nan 0.000 0.495 405 T N -3.476 110.749 114.554 -0.548 0.000 3.194 405 T HA 0.006 4.345 4.350 -0.019 0.000 0.251 405 T C 1.088 175.423 174.700 -0.608 0.000 1.132 405 T CA 0.473 62.236 62.100 -0.562 0.000 1.028 405 T CB -0.509 68.210 68.868 -0.250 0.000 0.976 405 T HN 0.110 nan 8.240 nan 0.000 0.535 406 D N 1.623 121.531 120.400 -0.820 0.000 2.363 406 D HA 0.258 4.887 4.640 -0.019 0.000 0.226 406 D C 0.952 176.926 176.300 -0.543 0.000 1.020 406 D CA 0.338 53.995 54.000 -0.571 0.000 0.892 406 D CB 0.151 40.718 40.800 -0.389 0.000 0.900 406 D HN 0.686 nan 8.370 nan 0.000 0.531 407 G N -0.731 107.557 108.800 -0.853 0.000 2.692 407 G HA2 0.491 4.439 3.960 -0.019 0.000 0.291 407 G HA3 0.491 4.439 3.960 -0.019 0.000 0.291 407 G C -0.839 173.890 174.900 -0.285 0.000 1.423 407 G CA -0.802 44.127 45.100 -0.286 0.000 0.843 407 G HN 0.016 nan 8.290 nan 0.000 0.486 408 L N 0.748 121.931 121.223 -0.065 0.000 2.467 408 L HA 0.298 4.626 4.340 -0.019 0.000 0.270 408 L C 0.818 177.684 176.870 -0.006 0.000 1.205 408 L CA -0.253 54.546 54.840 -0.068 0.000 0.828 408 L CB 0.895 42.949 42.059 -0.007 0.000 1.101 408 L HN 0.391 nan 8.230 nan 0.000 0.479 409 S N 1.960 117.675 115.700 0.026 0.000 2.586 409 S HA 0.497 4.955 4.470 -0.019 0.000 0.274 409 S C -0.118 174.632 174.600 0.250 0.000 1.281 409 S CA -0.502 57.785 58.200 0.146 0.000 1.035 409 S CB 1.036 64.402 63.200 0.276 0.000 0.962 409 S HN 0.305 nan 8.310 nan 0.000 0.512 410 I N 2.709 123.461 120.570 0.302 0.000 2.328 410 I HA 0.209 4.368 4.170 -0.019 0.000 0.287 410 I C 0.434 176.727 176.117 0.293 0.000 1.012 410 I CA -0.484 61.012 61.300 0.326 0.000 1.195 410 I CB 1.299 39.539 38.000 0.401 0.000 1.350 410 I HN 0.477 nan 8.210 nan 0.000 0.464 411 V N 2.510 122.571 119.914 0.244 0.000 3.043 411 V HA 0.204 4.312 4.120 -0.019 0.000 0.357 411 V C 1.467 177.656 176.094 0.158 0.000 1.372 411 V CA -0.255 62.158 62.300 0.189 0.000 1.214 411 V CB -0.107 31.794 31.823 0.131 0.000 1.224 411 V HN 0.833 nan 8.190 nan 0.000 0.507 412 K N 0.634 121.117 120.400 0.139 0.000 2.026 412 K HA -0.069 4.239 4.320 -0.019 0.000 0.208 412 K C 0.261 176.762 176.600 -0.166 0.000 1.048 412 K CA 1.194 57.432 56.287 -0.082 0.000 0.929 412 K CB 0.005 32.282 32.500 -0.372 0.000 0.713 412 K HN 0.616 nan 8.250 nan 0.000 0.439 413 W N 1.852 123.152 121.300 0.001 0.000 2.316 413 W HA 0.279 4.929 4.660 -0.016 0.000 0.311 413 W C -0.427 176.138 176.519 0.077 0.000 1.217 413 W CA -0.477 56.902 57.345 0.057 0.000 1.199 413 W CB 0.996 30.465 29.460 0.016 0.000 1.202 413 W HN 0.096 nan 8.180 nan 0.000 0.528 414 Q N 1.236 121.222 119.800 0.311 0.000 2.421 414 Q HA 0.207 4.536 4.340 -0.019 0.000 0.280 414 Q C -0.610 175.486 176.000 0.160 0.000 1.085 414 Q CA -0.970 54.974 55.803 0.235 0.000 0.807 414 Q CB 2.485 31.387 28.738 0.275 0.000 1.405 414 Q HN 0.552 nan 8.270 nan 0.000 0.419 415 N N 1.129 119.842 118.700 0.021 0.000 2.635 415 N HA 0.201 4.930 4.740 -0.019 0.000 0.307 415 N C -1.620 173.703 175.510 -0.311 0.000 1.433 415 N CA 0.107 53.087 53.050 -0.116 0.000 0.973 415 N CB 0.457 38.834 38.487 -0.183 0.000 1.304 415 N HN 0.394 nan 8.380 nan 0.000 0.507 416 Y N -0.091 120.234 120.300 0.041 0.000 2.462 416 Y HA 0.415 4.971 4.550 0.011 0.000 0.346 416 Y C 0.029 175.943 175.900 0.024 0.000 0.976 416 Y CA -0.865 57.251 58.100 0.027 0.000 1.044 416 Y CB 1.332 39.804 38.460 0.021 0.000 1.230 416 Y HN -0.072 nan 8.280 nan 0.000 0.455 417 R N 0.558 121.159 120.500 0.167 0.000 2.410 417 R HA 0.204 4.532 4.340 -0.019 0.000 0.288 417 R C 1.079 177.430 176.300 0.084 0.000 1.051 417 R CA 0.241 56.397 56.100 0.092 0.000 1.021 417 R CB 1.056 31.391 30.300 0.057 0.000 1.032 417 R HN 0.907 nan 8.270 nan 0.000 0.481 418 S N 0.714 116.442 115.700 0.047 0.000 2.442 418 S HA -0.156 4.302 4.470 -0.019 0.000 0.236 418 S C 1.073 175.684 174.600 0.018 0.000 1.007 418 S CA 1.404 59.620 58.200 0.027 0.000 0.965 418 S CB -0.151 63.052 63.200 0.005 0.000 0.773 418 S HN 0.771 nan 8.310 nan 0.000 0.504 419 D N 0.222 120.632 120.400 0.017 0.000 2.340 419 D HA 0.269 4.898 4.640 -0.019 0.000 0.220 419 D C 1.470 177.782 176.300 0.019 0.000 1.039 419 D CA 0.559 54.565 54.000 0.010 0.000 0.866 419 D CB -0.746 40.054 40.800 0.001 0.000 0.913 419 D HN 0.549 nan 8.370 nan 0.000 0.523 420 G N 0.066 108.889 108.800 0.038 0.000 2.184 420 G HA2 -0.359 3.589 3.960 -0.019 0.000 0.264 420 G HA3 -0.359 3.589 3.960 -0.019 0.000 0.264 420 G C 0.310 175.240 174.900 0.050 0.000 0.975 420 G CA 0.435 45.564 45.100 0.048 0.000 0.642 420 G HN 0.495 nan 8.290 nan 0.000 0.536 421 K N 0.944 121.367 120.400 0.038 0.000 2.180 421 K HA 0.428 4.737 4.320 -0.019 0.000 0.251 421 K C -2.182 174.440 176.600 0.036 0.000 1.014 421 K CA -1.481 54.824 56.287 0.029 0.000 0.913 421 K CB 0.303 32.813 32.500 0.016 0.000 1.008 421 K HN 0.052 nan 8.250 nan 0.000 0.490 422 P HA -0.052 nan 4.420 nan 0.000 0.269 422 P C -0.710 176.596 177.300 0.011 0.000 1.209 422 P CA -0.376 62.735 63.100 0.018 0.000 0.776 422 P CB 0.537 32.243 31.700 0.009 0.000 0.876 423 V N -0.388 119.525 119.914 -0.002 0.000 3.134 423 V HA 0.354 4.462 4.120 -0.019 0.000 0.313 423 V C 1.443 177.545 176.094 0.012 0.000 1.069 423 V CA 0.283 62.582 62.300 -0.002 0.000 1.048 423 V CB 0.969 32.773 31.823 -0.032 0.000 1.119 423 V HN 0.613 nan 8.190 nan 0.000 0.461 424 S N -0.715 115.007 115.700 0.036 0.000 2.436 424 S HA -0.019 4.440 4.470 -0.019 0.000 0.228 424 S C 0.731 175.394 174.600 0.105 0.000 1.014 424 S CA 0.751 58.986 58.200 0.058 0.000 0.950 424 S CB -0.533 62.705 63.200 0.063 0.000 0.784 424 S HN 1.034 nan 8.310 nan 0.000 0.504 425 H N -0.860 118.216 119.070 0.009 0.000 2.806 425 H HA 0.624 5.168 4.556 -0.020 0.000 0.367 425 H C 0.537 175.861 175.328 -0.006 0.000 1.136 425 H CA 0.095 56.161 56.048 0.030 0.000 1.178 425 H CB 2.108 31.929 29.762 0.098 0.000 1.718 425 H HN 0.126 nan 8.280 nan 0.000 0.540 426 A N 2.749 125.381 122.820 -0.313 0.000 2.119 426 A HA -0.032 4.276 4.320 -0.019 0.000 0.217 426 A C 1.373 178.947 177.584 -0.015 0.000 1.153 426 A CA 1.749 53.693 52.037 -0.155 0.000 0.692 426 A CB -0.002 18.878 19.000 -0.200 0.000 0.799 426 A HN 0.695 nan 8.150 nan 0.000 0.458 427 T N -2.189 112.540 114.554 0.292 0.000 3.114 427 T HA 0.230 4.568 4.350 -0.019 0.000 0.240 427 T C -0.103 174.500 174.700 -0.161 0.000 0.983 427 T CA 0.202 62.338 62.100 0.061 0.000 1.151 427 T CB -0.148 68.709 68.868 -0.018 0.000 0.974 427 T HN 0.294 nan 8.240 nan 0.000 0.442 428 Y N 3.342 123.705 120.300 0.104 0.000 2.316 428 Y HA 0.369 4.908 4.550 -0.019 0.000 0.331 428 Y C -2.240 173.633 175.900 -0.045 0.000 1.083 428 Y CA -2.865 55.176 58.100 -0.097 0.000 1.206 428 Y CB 0.409 38.689 38.460 -0.300 0.000 1.195 428 Y HN 0.076 nan 8.280 nan 0.000 0.497 429 P HA 0.050 nan 4.420 nan 0.000 0.274 429 P C -0.488 176.832 177.300 0.034 0.000 1.231 429 P CA -0.201 62.909 63.100 0.016 0.000 0.790 429 P CB 1.575 33.266 31.700 -0.016 0.000 0.951 430 D N -0.692 119.727 120.400 0.032 0.000 2.354 430 D HA 0.002 4.630 4.640 -0.019 0.000 0.209 430 D C 0.222 176.553 176.300 0.052 0.000 1.015 430 D CA 0.752 54.773 54.000 0.036 0.000 0.867 430 D CB -0.388 40.432 40.800 0.033 0.000 0.933 430 D HN 0.308 nan 8.370 nan 0.000 0.520 431 T N 2.402 116.998 114.554 0.069 0.000 2.822 431 T HA 0.003 4.341 4.350 -0.019 0.000 0.288 431 T C 0.120 174.898 174.700 0.129 0.000 0.991 431 T CA 0.099 62.274 62.100 0.125 0.000 1.176 431 T CB 0.602 69.589 68.868 0.199 0.000 0.951 431 T HN -0.077 nan 8.240 nan 0.000 0.526 432 D N 1.928 122.419 120.400 0.152 0.000 2.329 432 D HA 0.330 4.959 4.640 -0.019 0.000 0.246 432 D C 0.385 176.824 176.300 0.232 0.000 1.111 432 D CA -0.438 53.648 54.000 0.143 0.000 0.941 432 D CB 0.769 41.670 40.800 0.170 0.000 1.169 432 D HN 0.413 nan 8.370 nan 0.000 0.441 433 I N 3.304 123.968 120.570 0.157 0.000 2.291 433 I HA 0.166 4.325 4.170 -0.019 0.000 0.290 433 I C -1.919 174.384 176.117 0.310 0.000 1.050 433 I CA -1.762 59.692 61.300 0.257 0.000 1.245 433 I CB 1.381 39.307 38.000 -0.123 0.000 1.405 433 I HN 0.025 nan 8.210 nan 0.000 0.478 434 P HA 0.017 nan 4.420 nan 0.000 0.237 434 P C 0.859 178.429 177.300 0.451 0.000 1.788 434 P CA -0.231 63.057 63.100 0.314 0.000 1.061 434 P CB 0.664 32.466 31.700 0.169 0.000 1.967 435 L N 2.334 123.828 121.223 0.451 0.000 2.021 435 L HA -0.103 4.226 4.340 -0.019 0.000 0.215 435 L C 0.548 177.877 176.870 0.766 0.000 1.074 435 L CA 2.069 57.273 54.840 0.606 0.000 0.760 435 L CB -0.726 41.643 42.059 0.516 0.000 0.889 435 L HN 0.046 nan 8.230 nan 0.000 0.433 436 F N 0.446 120.550 119.950 0.255 0.000 2.411 436 F HA 0.515 5.030 4.527 -0.020 0.000 0.352 436 F C 0.305 176.209 175.800 0.174 0.000 1.123 436 F CA -0.883 57.235 58.000 0.197 0.000 1.044 436 F CB 0.804 39.874 39.000 0.116 0.000 1.135 436 F HN -0.091 nan 8.300 nan 0.000 0.461 437 R N 3.166 123.891 120.500 0.375 0.000 2.686 437 R HA 0.334 4.662 4.340 -0.019 0.000 0.286 437 R C 0.743 177.192 176.300 0.248 0.000 0.969 437 R CA -1.026 55.248 56.100 0.290 0.000 0.898 437 R CB 2.412 32.911 30.300 0.332 0.000 1.183 437 R HN 0.579 nan 8.270 nan 0.000 0.456 438 L N 3.038 124.363 121.223 0.169 0.000 2.129 438 L HA -0.173 4.155 4.340 -0.019 0.000 0.212 438 L C 1.972 179.024 176.870 0.303 0.000 1.087 438 L CA 2.321 57.272 54.840 0.185 0.000 0.757 438 L CB -0.505 41.690 42.059 0.227 0.000 0.896 438 L HN 0.900 nan 8.230 nan 0.000 0.434 439 A N -0.823 122.204 122.820 0.345 0.000 2.024 439 A HA -0.289 4.020 4.320 -0.019 0.000 0.220 439 A C 2.316 180.199 177.584 0.498 0.000 1.164 439 A CA 1.774 54.043 52.037 0.387 0.000 0.643 439 A CB -0.718 18.386 19.000 0.172 0.000 0.806 439 A HN 0.694 nan 8.150 nan 0.000 0.451 440 E N -0.130 120.420 120.200 0.584 0.000 2.150 440 E HA -0.082 4.257 4.350 -0.019 0.000 0.193 440 E C 2.038 178.757 176.600 0.199 0.000 0.985 440 E CA 0.868 57.482 56.400 0.356 0.000 0.814 440 E CB -0.236 29.529 29.700 0.108 0.000 0.752 440 E HN 0.566 nan 8.360 nan 0.000 0.466 441 A N 0.030 122.941 122.820 0.152 0.000 1.930 441 A HA -0.154 4.155 4.320 -0.019 0.000 0.217 441 A C 1.758 179.336 177.584 -0.010 0.000 1.175 441 A CA 1.110 53.176 52.037 0.047 0.000 0.627 441 A CB -0.706 18.275 19.000 -0.032 0.000 0.815 441 A HN 0.385 nan 8.150 nan 0.000 0.443 442 Y N -0.344 120.003 120.300 0.078 0.000 2.163 442 Y HA -0.052 4.488 4.550 -0.018 0.000 0.288 442 Y C 2.205 178.082 175.900 -0.037 0.000 1.136 442 Y CA 1.458 59.576 58.100 0.030 0.000 1.147 442 Y CB -0.341 38.133 38.460 0.022 0.000 0.987 442 Y HN 0.180 nan 8.280 nan 0.000 0.509 443 L N -1.144 120.084 121.223 0.009 0.000 2.093 443 L HA -0.213 4.116 4.340 -0.019 0.000 0.208 443 L C 2.249 179.066 176.870 -0.088 0.000 1.085 443 L CA 1.519 56.152 54.840 -0.344 0.000 0.755 443 L CB -0.583 40.776 42.059 -1.166 0.000 0.904 443 L HN 0.217 nan 8.230 nan 0.000 0.435 444 T N -1.100 113.533 114.554 0.133 0.000 2.777 444 T HA -0.225 4.114 4.350 -0.019 0.000 0.266 444 T C 2.003 176.845 174.700 0.237 0.000 1.040 444 T CA 1.276 63.578 62.100 0.337 0.000 1.141 444 T CB -0.129 68.916 68.868 0.295 0.000 0.868 444 T HN 0.250 nan 8.240 nan 0.000 0.444 445 R N 0.649 121.235 120.500 0.143 0.000 2.090 445 R HA 0.064 4.393 4.340 -0.019 0.000 0.228 445 R C 2.615 178.987 176.300 0.120 0.000 1.110 445 R CA 1.139 57.307 56.100 0.113 0.000 0.973 445 R CB -0.388 29.939 30.300 0.045 0.000 0.869 445 R HN 0.346 nan 8.270 nan 0.000 0.440 446 A N 1.088 123.975 122.820 0.112 0.000 1.865 446 A HA -0.257 4.052 4.320 -0.019 0.000 0.217 446 A C 2.033 179.704 177.584 0.145 0.000 1.191 446 A CA 1.829 53.928 52.037 0.103 0.000 0.623 446 A CB -0.698 18.329 19.000 0.046 0.000 0.826 446 A HN 0.597 nan 8.150 nan 0.000 0.444 447 E N -0.251 120.063 120.200 0.190 0.000 2.077 447 E HA -0.121 4.218 4.350 -0.019 0.000 0.193 447 E C 2.131 178.806 176.600 0.126 0.000 0.989 447 E CA 1.078 57.630 56.400 0.253 0.000 0.800 447 E CB -0.277 29.689 29.700 0.443 0.000 0.746 447 E HN 0.527 nan 8.360 nan 0.000 0.452 448 A N 1.183 124.085 122.820 0.136 0.000 1.902 448 A HA -0.159 4.149 4.320 -0.019 0.000 0.217 448 A C 2.189 179.772 177.584 -0.002 0.000 1.181 448 A CA 1.313 53.394 52.037 0.073 0.000 0.623 448 A CB -0.611 18.526 19.000 0.229 0.000 0.818 448 A HN 0.348 nan 8.150 nan 0.000 0.443 449 I N -1.782 118.827 120.570 0.064 0.000 2.179 449 I HA -0.240 3.918 4.170 -0.019 0.000 0.242 449 I C 2.383 178.519 176.117 0.032 0.000 1.088 449 I CA 1.743 63.073 61.300 0.049 0.000 1.357 449 I CB -0.408 37.637 38.000 0.076 0.000 1.051 449 I HN 0.472 nan 8.210 nan 0.000 0.409 450 F N 2.277 122.188 119.950 -0.065 0.000 2.065 450 F HA -0.254 4.262 4.527 -0.018 0.000 0.298 450 F C 2.662 178.376 175.800 -0.144 0.000 1.112 450 F CA 1.677 59.631 58.000 -0.076 0.000 1.212 450 F CB -0.351 38.621 39.000 -0.046 0.000 0.975 450 F HN -0.092 nan 8.300 nan 0.000 0.476 451 R N 0.499 120.774 120.500 -0.374 0.000 2.127 451 R HA -0.155 4.173 4.340 -0.019 0.000 0.238 451 R C 1.894 177.944 176.300 -0.416 0.000 1.134 451 R CA 1.462 57.198 56.100 -0.607 0.000 0.975 451 R CB -1.137 28.474 30.300 -1.148 0.000 0.865 451 R HN 0.543 nan 8.270 nan 0.000 0.447 452 Q N -0.617 119.025 119.800 -0.263 0.000 2.365 452 Q HA 0.143 4.471 4.340 -0.019 0.000 0.203 452 Q C 0.558 176.477 176.000 -0.136 0.000 0.929 452 Q CA 0.415 56.141 55.803 -0.128 0.000 0.948 452 Q CB 0.584 29.299 28.738 -0.038 0.000 1.043 452 Q HN 0.537 nan 8.270 nan 0.000 0.505 453 G N -0.010 108.656 108.800 -0.224 0.000 2.159 453 G HA2 -0.248 3.701 3.960 -0.019 0.000 0.256 453 G HA3 -0.248 3.701 3.960 -0.019 0.000 0.256 453 G C 0.369 175.209 174.900 -0.099 0.000 0.977 453 G CA -0.199 44.791 45.100 -0.184 0.000 0.652 453 G HN 0.536 nan 8.290 nan 0.000 0.531 454 G N -0.688 108.073 108.800 -0.065 0.000 2.543 454 G HA2 0.496 4.444 3.960 -0.019 0.000 0.290 454 G HA3 0.496 4.444 3.960 -0.019 0.000 0.290 454 G C -0.604 174.320 174.900 0.039 0.000 1.310 454 G CA 0.320 45.416 45.100 -0.007 0.000 1.025 454 G HN 0.376 nan 8.290 nan 0.000 0.502 455 D N -0.785 119.645 120.400 0.050 0.000 2.359 455 D HA 0.484 5.113 4.640 -0.019 0.000 0.230 455 D C 0.727 177.074 176.300 0.079 0.000 1.118 455 D CA -0.233 53.809 54.000 0.070 0.000 0.844 455 D CB 1.142 41.970 40.800 0.046 0.000 1.059 455 D HN 0.328 nan 8.370 nan 0.000 0.493 456 A N 2.932 125.817 122.820 0.109 0.000 2.345 456 A HA 0.071 4.380 4.320 -0.019 0.000 0.225 456 A C 1.858 179.473 177.584 0.051 0.000 1.243 456 A CA 0.532 52.624 52.037 0.092 0.000 0.875 456 A CB -0.532 18.543 19.000 0.125 0.000 0.929 456 A HN 0.638 nan 8.150 nan 0.000 0.502 457 T N -2.624 111.954 114.554 0.039 0.000 2.759 457 T HA -0.114 4.224 4.350 -0.019 0.000 0.269 457 T C 1.927 176.633 174.700 0.009 0.000 1.042 457 T CA 1.780 63.887 62.100 0.012 0.000 1.140 457 T CB -0.821 68.053 68.868 0.010 0.000 0.864 457 T HN 0.376 nan 8.240 nan 0.000 0.455 458 G N 1.734 110.551 108.800 0.028 0.000 2.459 458 G HA2 -0.231 3.718 3.960 -0.019 0.000 0.217 458 G HA3 -0.231 3.718 3.960 -0.019 0.000 0.217 458 G C 1.411 176.335 174.900 0.040 0.000 1.183 458 G CA 1.066 46.185 45.100 0.032 0.000 0.776 458 G HN 0.475 nan 8.290 nan 0.000 0.552 459 D N 0.498 120.949 120.400 0.085 0.000 2.144 459 D HA -0.080 4.549 4.640 -0.019 0.000 0.199 459 D C 2.592 178.908 176.300 0.027 0.000 0.984 459 D CA 0.403 54.494 54.000 0.151 0.000 0.834 459 D CB -0.077 40.858 40.800 0.225 0.000 0.955 459 D HN 0.176 nan 8.370 nan 0.000 0.465 460 I N 1.558 122.123 120.570 -0.009 0.000 2.179 460 I HA -0.196 3.962 4.170 -0.019 0.000 0.242 460 I C 1.791 177.856 176.117 -0.087 0.000 1.088 460 I CA 0.993 62.255 61.300 -0.064 0.000 1.357 460 I CB -1.005 36.953 38.000 -0.071 0.000 1.051 460 I HN 0.002 nan 8.210 nan 0.000 0.409 461 N N 0.689 119.348 118.700 -0.069 0.000 2.453 461 N HA -0.184 4.544 4.740 -0.019 0.000 0.183 461 N C 1.742 177.188 175.510 -0.107 0.000 1.041 461 N CA 0.626 53.631 53.050 -0.076 0.000 0.900 461 N CB -0.072 38.385 38.487 -0.051 0.000 0.961 461 N HN 0.377 nan 8.380 nan 0.000 0.443 462 E N 0.937 121.045 120.200 -0.155 0.000 2.072 462 E HA 0.021 4.360 4.350 -0.019 0.000 0.191 462 E C 1.951 178.388 176.600 -0.271 0.000 0.985 462 E CA 0.695 56.938 56.400 -0.261 0.000 0.801 462 E CB -0.108 29.289 29.700 -0.504 0.000 0.750 462 E HN 0.287 nan 8.360 nan 0.000 0.452 463 L N -0.236 120.842 121.223 -0.242 0.000 2.072 463 L HA -0.024 4.304 4.340 -0.019 0.000 0.205 463 L C 2.547 179.347 176.870 -0.116 0.000 1.079 463 L CA 1.009 55.748 54.840 -0.168 0.000 0.752 463 L CB -0.318 41.664 42.059 -0.129 0.000 0.906 463 L HN 0.055 nan 8.230 nan 0.000 0.436 464 R N 0.218 120.652 120.500 -0.110 0.000 2.115 464 R HA -0.128 4.200 4.340 -0.019 0.000 0.230 464 R C 2.251 178.505 176.300 -0.077 0.000 1.111 464 R CA 0.984 57.030 56.100 -0.091 0.000 0.976 464 R CB -0.137 30.111 30.300 -0.086 0.000 0.870 464 R HN 0.344 nan 8.270 nan 0.000 0.445 465 K N 0.282 120.634 120.400 -0.081 0.000 2.025 465 K HA -0.096 4.212 4.320 -0.019 0.000 0.207 465 K C 2.222 178.790 176.600 -0.053 0.000 1.049 465 K CA 0.745 56.994 56.287 -0.064 0.000 0.933 465 K CB -0.114 32.346 32.500 -0.067 0.000 0.714 465 K HN -0.014 nan 8.250 nan 0.000 0.438 466 R N 1.234 121.697 120.500 -0.062 0.000 2.105 466 R HA -0.108 4.221 4.340 -0.019 0.000 0.239 466 R C 1.597 177.892 176.300 -0.008 0.000 1.135 466 R CA 1.811 57.893 56.100 -0.030 0.000 0.967 466 R CB -0.321 29.963 30.300 -0.027 0.000 0.861 466 R HN 0.186 nan 8.270 nan 0.000 0.442 467 A N 0.832 123.630 122.820 -0.037 0.000 2.259 467 A HA 0.047 4.355 4.320 -0.019 0.000 0.208 467 A C 0.129 177.684 177.584 -0.049 0.000 1.201 467 A CA 0.171 52.172 52.037 -0.059 0.000 0.824 467 A CB -0.203 18.719 19.000 -0.130 0.000 0.838 467 A HN 0.550 nan 8.150 nan 0.000 0.485 468 N N -1.021 117.657 118.700 -0.037 0.000 2.727 468 N HA -0.157 4.572 4.740 -0.019 0.000 0.249 468 N C -0.400 175.084 175.510 -0.042 0.000 1.048 468 N CA 0.936 53.966 53.050 -0.034 0.000 0.714 468 N CB -2.240 36.234 38.487 -0.023 0.000 0.959 468 N HN 0.516 nan 8.380 nan 0.000 0.544 469 C N 0.419 119.688 119.300 -0.050 0.000 2.637 469 C HA 0.154 4.602 4.460 -0.019 0.000 0.418 469 C C 2.467 177.428 174.990 -0.049 0.000 1.319 469 C CA 0.159 59.145 59.018 -0.054 0.000 1.949 469 C CB 0.511 28.214 27.740 -0.061 0.000 2.639 469 C HN 0.591 nan 8.230 nan 0.000 0.594 470 T N 0.327 114.851 114.554 -0.050 0.000 2.985 470 T HA -0.078 4.260 4.350 -0.019 0.000 0.266 470 T C 0.821 175.495 174.700 -0.044 0.000 1.076 470 T CA 0.620 62.694 62.100 -0.043 0.000 1.135 470 T CB 0.110 68.953 68.868 -0.042 0.000 0.890 470 T HN 0.726 nan 8.240 nan 0.000 0.480 471 R N 1.415 121.883 120.500 -0.054 0.000 2.229 471 R HA 0.356 4.685 4.340 -0.019 0.000 0.328 471 R C -0.778 175.489 176.300 -0.055 0.000 1.009 471 R CA -0.654 55.414 56.100 -0.054 0.000 0.864 471 R CB 0.456 30.718 30.300 -0.064 0.000 1.085 471 R HN 0.002 nan 8.270 nan 0.000 0.453 472 K N 2.918 123.290 120.400 -0.047 0.000 2.118 472 K HA 0.290 4.599 4.320 -0.019 0.000 0.254 472 K C -0.677 175.896 176.600 -0.046 0.000 0.961 472 K CA -0.828 55.431 56.287 -0.047 0.000 0.876 472 K CB 2.174 34.651 32.500 -0.038 0.000 1.077 472 K HN 0.336 nan 8.250 nan 0.000 0.440 473 V N 4.020 123.904 119.914 -0.049 0.000 2.461 473 V HA 0.025 4.133 4.120 -0.019 0.000 0.275 473 V C 1.175 177.251 176.094 -0.031 0.000 1.047 473 V CA -0.125 62.147 62.300 -0.047 0.000 0.955 473 V CB 1.202 32.989 31.823 -0.059 0.000 0.988 473 V HN 0.584 nan 8.190 nan 0.000 0.471 474 Q N 2.151 121.936 119.800 -0.024 0.000 2.297 474 Q HA 0.166 4.494 4.340 -0.019 0.000 0.203 474 Q C 0.510 176.509 176.000 -0.002 0.000 0.931 474 Q CA 0.650 56.446 55.803 -0.012 0.000 0.885 474 Q CB 0.551 29.283 28.738 -0.010 0.000 0.991 474 Q HN 0.746 nan 8.270 nan 0.000 0.498 475 T N 0.628 115.178 114.554 -0.006 0.000 2.952 475 T HA 0.468 4.806 4.350 -0.019 0.000 0.305 475 T C -0.786 173.907 174.700 -0.011 0.000 1.064 475 T CA -0.490 61.616 62.100 0.010 0.000 1.008 475 T CB 2.697 71.577 68.868 0.020 0.000 1.078 475 T HN -0.248 nan 8.240 nan 0.000 0.459 476 V N 3.969 123.885 119.914 0.003 0.000 2.407 476 V HA 0.654 4.762 4.120 -0.019 0.000 0.278 476 V C 0.748 176.738 176.094 -0.174 0.000 1.037 476 V CA -0.500 61.739 62.300 -0.102 0.000 0.900 476 V CB 1.236 32.999 31.823 -0.100 0.000 0.983 476 V HN 1.122 nan 8.190 nan 0.000 0.459 477 T N 0.124 114.502 114.554 -0.293 0.000 2.926 477 T HA 0.411 4.749 4.350 -0.019 0.000 0.289 477 T C 0.804 175.215 174.700 -0.481 0.000 1.054 477 T CA -0.463 61.482 62.100 -0.258 0.000 1.015 477 T CB 1.994 70.822 68.868 -0.067 0.000 1.167 477 T HN 0.640 nan 8.240 nan 0.000 0.526 478 E N -0.082 119.986 120.200 -0.221 0.000 2.153 478 E HA -0.227 4.112 4.350 -0.019 0.000 0.194 478 E C 1.974 178.624 176.600 0.083 0.000 0.988 478 E CA 1.154 57.559 56.400 0.008 0.000 0.811 478 E CB -0.023 29.830 29.700 0.255 0.000 0.746 478 E HN 0.760 nan 8.360 nan 0.000 0.466 479 Q N 0.346 120.140 119.800 -0.011 0.000 2.079 479 Q HA -0.234 4.095 4.340 -0.019 0.000 0.200 479 Q C 1.976 177.900 176.000 -0.126 0.000 0.974 479 Q CA 1.734 57.493 55.803 -0.074 0.000 0.840 479 Q CB 0.004 28.697 28.738 -0.074 0.000 0.898 479 Q HN 0.125 nan 8.270 nan 0.000 0.430 480 E N 0.312 120.433 120.200 -0.131 0.000 2.077 480 E HA -0.147 4.191 4.350 -0.019 0.000 0.193 480 E C 1.870 178.386 176.600 -0.140 0.000 0.989 480 E CA 1.106 57.419 56.400 -0.144 0.000 0.800 480 E CB -0.237 29.375 29.700 -0.147 0.000 0.746 480 E HN 0.440 nan 8.360 nan 0.000 0.452 481 L N -0.212 120.939 121.223 -0.121 0.000 1.994 481 L HA -0.155 4.173 4.340 -0.019 0.000 0.208 481 L C 2.439 179.318 176.870 0.015 0.000 1.071 481 L CA 1.019 55.845 54.840 -0.022 0.000 0.745 481 L CB -0.434 41.717 42.059 0.153 0.000 0.892 481 L HN 0.246 nan 8.230 nan 0.000 0.431 482 I N 0.048 120.502 120.570 -0.194 0.000 2.394 482 I HA -0.264 3.895 4.170 -0.019 0.000 0.251 482 I C 1.816 177.835 176.117 -0.163 0.000 1.136 482 I CA 1.557 62.599 61.300 -0.431 0.000 1.425 482 I CB -0.367 37.170 38.000 -0.772 0.000 1.079 482 I HN 0.193 nan 8.210 nan 0.000 0.425 483 D N -0.002 120.296 120.400 -0.170 0.000 2.149 483 D HA -0.173 4.455 4.640 -0.019 0.000 0.201 483 D C 2.085 178.303 176.300 -0.137 0.000 0.972 483 D CA 0.912 54.809 54.000 -0.171 0.000 0.835 483 D CB -0.078 40.601 40.800 -0.202 0.000 0.966 483 D HN 0.324 nan 8.370 nan 0.000 0.476 484 E N -0.403 119.726 120.200 -0.118 0.000 2.106 484 E HA -0.125 4.213 4.350 -0.019 0.000 0.192 484 E C 1.817 178.411 176.600 -0.011 0.000 0.984 484 E CA 0.896 57.222 56.400 -0.124 0.000 0.806 484 E CB -0.334 29.263 29.700 -0.171 0.000 0.750 484 E HN 0.386 nan 8.360 nan 0.000 0.458 485 W N 0.244 121.541 121.300 -0.004 0.000 2.363 485 W HA -0.139 4.509 4.660 -0.019 0.000 0.296 485 W C 2.320 178.940 176.519 0.168 0.000 1.212 485 W CA 1.302 58.716 57.345 0.114 0.000 1.260 485 W CB -0.203 29.254 29.460 -0.005 0.000 1.131 485 W HN 0.173 nan 8.180 nan 0.000 0.530 486 A N 0.168 123.152 122.820 0.273 0.000 1.872 486 A HA -0.121 4.188 4.320 -0.019 0.000 0.214 486 A C 1.930 179.636 177.584 0.203 0.000 1.187 486 A CA 1.272 53.431 52.037 0.203 0.000 0.614 486 A CB -0.667 18.349 19.000 0.026 0.000 0.826 486 A HN 0.223 nan 8.150 nan 0.000 0.442 487 R N -0.766 119.712 120.500 -0.037 0.000 2.096 487 R HA -0.159 4.170 4.340 -0.019 0.000 0.235 487 R C 2.222 178.676 176.300 0.256 0.000 1.127 487 R CA 1.658 57.677 56.100 -0.135 0.000 0.968 487 R CB -0.162 29.883 30.300 -0.425 0.000 0.861 487 R HN 0.608 nan 8.270 nan 0.000 0.440 488 E N -0.169 120.146 120.200 0.192 0.000 2.086 488 E HA -0.063 4.275 4.350 -0.019 0.000 0.190 488 E C 0.644 177.290 176.600 0.076 0.000 0.975 488 E CA 1.169 57.637 56.400 0.114 0.000 0.813 488 E CB 0.135 29.838 29.700 0.005 0.000 0.768 488 E HN 0.212 nan 8.360 nan 0.000 0.457 489 F N 0.009 120.195 119.950 0.394 0.000 2.654 489 F HA 0.207 4.725 4.527 -0.015 0.000 0.303 489 F C -0.321 175.660 175.800 0.301 0.000 1.099 489 F CA -0.816 57.398 58.000 0.356 0.000 1.270 489 F CB -0.117 39.134 39.000 0.418 0.000 1.024 489 F HN -0.051 nan 8.300 nan 0.000 0.548 490 Y N -0.453 120.049 120.300 0.336 0.000 2.811 490 Y HA 0.212 4.748 4.550 -0.023 0.000 0.334 490 Y C 0.826 176.925 175.900 0.331 0.000 1.247 490 Y CA -1.241 57.026 58.100 0.277 0.000 1.526 490 Y CB 0.140 38.739 38.460 0.231 0.000 1.284 490 Y HN 0.160 nan 8.280 nan 0.000 0.586 491 L N 2.502 123.947 121.223 0.371 0.000 3.717 491 L HA -0.271 4.058 4.340 -0.019 0.000 0.411 491 L C 0.083 177.424 176.870 0.786 0.000 1.233 491 L CA 1.037 56.198 54.840 0.536 0.000 0.917 491 L CB -1.196 41.213 42.059 0.583 0.000 1.902 491 L HN 0.914 nan 8.230 nan 0.000 0.894 492 E N -0.638 119.933 120.200 0.618 0.000 2.714 492 E HA 0.259 4.598 4.350 -0.019 0.000 0.219 492 E C 1.307 178.269 176.600 0.603 0.000 0.979 492 E CA 0.461 57.331 56.400 0.783 0.000 1.092 492 E CB 0.887 31.043 29.700 0.760 0.000 1.049 492 E HN 0.584 nan 8.360 nan 0.000 0.487 493 G N 3.015 111.984 108.800 0.281 0.000 2.176 493 G HA2 -0.350 3.598 3.960 -0.019 0.000 0.252 493 G HA3 -0.350 3.598 3.960 -0.019 0.000 0.252 493 G C 0.782 175.720 174.900 0.064 0.000 1.024 493 G CA 0.945 46.046 45.100 0.001 0.000 0.755 493 G HN 0.432 nan 8.290 nan 0.000 0.507 494 R N -1.706 118.840 120.500 0.077 0.000 2.517 494 R HA 0.425 4.753 4.340 -0.019 0.000 0.265 494 R C 1.886 178.162 176.300 -0.039 0.000 0.921 494 R CA 0.440 56.571 56.100 0.051 0.000 1.054 494 R CB -0.081 30.232 30.300 0.023 0.000 1.340 494 R HN 0.105 nan 8.270 nan 0.000 0.551 495 R N 2.671 123.150 120.500 -0.035 0.000 2.168 495 R HA -0.175 4.153 4.340 -0.019 0.000 0.242 495 R C 2.179 178.399 176.300 -0.132 0.000 1.123 495 R CA 2.604 58.662 56.100 -0.069 0.000 0.928 495 R CB -0.713 29.554 30.300 -0.055 0.000 0.873 495 R HN 0.380 nan 8.270 nan 0.000 0.434 496 R N -0.413 119.982 120.500 -0.175 0.000 2.113 496 R HA -0.183 4.145 4.340 -0.019 0.000 0.244 496 R C 2.335 178.461 176.300 -0.290 0.000 1.142 496 R CA 2.247 58.137 56.100 -0.350 0.000 0.953 496 R CB -0.805 29.203 30.300 -0.487 0.000 0.860 496 R HN 0.376 nan 8.270 nan 0.000 0.438 497 S N 0.315 115.913 115.700 -0.170 0.000 2.365 497 S HA -0.171 4.287 4.470 -0.019 0.000 0.225 497 S C 1.362 175.919 174.600 -0.071 0.000 1.039 497 S CA 1.864 60.019 58.200 -0.074 0.000 1.033 497 S CB -0.337 62.892 63.200 0.048 0.000 0.887 497 S HN 0.461 nan 8.310 nan 0.000 0.447 498 D N 0.988 121.289 120.400 -0.165 0.000 2.144 498 D HA -0.023 4.605 4.640 -0.019 0.000 0.200 498 D C 2.016 178.313 176.300 -0.005 0.000 0.978 498 D CA 0.819 54.686 54.000 -0.221 0.000 0.833 498 D CB -0.353 40.102 40.800 -0.575 0.000 0.961 498 D HN 0.401 nan 8.370 nan 0.000 0.470 499 L N 0.525 121.747 121.223 -0.002 0.000 2.046 499 L HA -0.142 4.187 4.340 -0.019 0.000 0.208 499 L C 2.608 179.649 176.870 0.286 0.000 1.077 499 L CA 0.618 55.564 54.840 0.176 0.000 0.747 499 L CB -0.393 41.818 42.059 0.254 0.000 0.896 499 L HN -0.076 nan 8.230 nan 0.000 0.432 500 V N -0.079 119.944 119.914 0.182 0.000 2.287 500 V HA -0.329 3.779 4.120 -0.019 0.000 0.248 500 V C 2.666 178.875 176.094 0.193 0.000 1.053 500 V CA 2.026 64.450 62.300 0.206 0.000 1.027 500 V CB -0.687 31.195 31.823 0.099 0.000 0.646 500 V HN 0.457 nan 8.190 nan 0.000 0.447 501 R N -0.678 119.922 120.500 0.167 0.000 2.105 501 R HA -0.157 4.171 4.340 -0.019 0.000 0.239 501 R C 1.888 178.293 176.300 0.174 0.000 1.135 501 R CA 1.800 57.981 56.100 0.134 0.000 0.967 501 R CB -0.231 30.135 30.300 0.110 0.000 0.861 501 R HN 0.451 nan 8.270 nan 0.000 0.442 502 F N 0.388 120.392 119.950 0.089 0.000 2.804 502 F HA 0.255 4.771 4.527 -0.018 0.000 0.303 502 F C 1.400 177.286 175.800 0.143 0.000 1.154 502 F CA 0.769 58.842 58.000 0.123 0.000 1.401 502 F CB 0.278 39.352 39.000 0.124 0.000 1.106 502 F HN 0.296 nan 8.300 nan 0.000 0.568 503 G N 0.699 109.669 108.800 0.284 0.000 2.283 503 G HA2 -0.348 3.601 3.960 -0.019 0.000 0.280 503 G HA3 -0.348 3.601 3.960 -0.019 0.000 0.280 503 G C 0.808 175.870 174.900 0.269 0.000 1.029 503 G CA 0.688 45.925 45.100 0.229 0.000 0.840 503 G HN 0.448 nan 8.290 nan 0.000 0.505 504 M N -1.564 118.253 119.600 0.361 0.000 2.306 504 M HA 0.347 4.815 4.480 -0.019 0.000 0.292 504 M C 1.670 178.264 176.300 0.490 0.000 1.018 504 M CA -0.294 55.258 55.300 0.421 0.000 1.007 504 M CB 0.258 33.184 32.600 0.543 0.000 1.510 504 M HN 0.185 nan 8.290 nan 0.000 0.537 505 F N 1.705 121.824 119.950 0.282 0.000 2.163 505 F HA -0.104 4.411 4.527 -0.020 0.000 0.297 505 F C 2.368 178.265 175.800 0.163 0.000 1.094 505 F CA 2.044 60.231 58.000 0.312 0.000 1.290 505 F CB -0.060 39.075 39.000 0.225 0.000 1.017 505 F HN 0.159 nan 8.300 nan 0.000 0.483 506 T N -3.497 111.009 114.554 -0.080 0.000 2.971 506 T HA 0.182 4.520 4.350 -0.019 0.000 0.252 506 T C 1.036 175.601 174.700 -0.226 0.000 1.022 506 T CA 0.406 62.328 62.100 -0.296 0.000 0.980 506 T CB -0.991 67.764 68.868 -0.189 0.000 1.044 506 T HN 0.266 nan 8.240 nan 0.000 0.501 507 T N 0.402 114.897 114.554 -0.098 0.000 2.770 507 T HA 0.344 4.682 4.350 -0.019 0.000 0.281 507 T C 0.886 175.521 174.700 -0.108 0.000 0.981 507 T CA -0.701 61.352 62.100 -0.078 0.000 0.955 507 T CB 0.496 69.371 68.868 0.011 0.000 1.060 507 T HN -0.041 nan 8.240 nan 0.000 0.531 508 N N -0.469 118.189 118.700 -0.071 0.000 2.398 508 N HA 0.025 4.754 4.740 -0.019 0.000 0.188 508 N C 1.533 177.049 175.510 0.009 0.000 1.122 508 N CA 0.131 53.140 53.050 -0.068 0.000 0.866 508 N CB -0.114 38.337 38.487 -0.060 0.000 0.970 508 N HN 0.652 nan 8.380 nan 0.000 0.462 509 K N -0.080 120.358 120.400 0.062 0.000 2.152 509 K HA -0.133 4.175 4.320 -0.019 0.000 0.206 509 K C -0.112 176.626 176.600 0.229 0.000 1.048 509 K CA 1.046 57.411 56.287 0.130 0.000 0.933 509 K CB 0.177 32.772 32.500 0.158 0.000 0.721 509 K HN 0.250 nan 8.250 nan 0.000 0.447 510 Y N 0.217 120.553 120.300 0.061 0.000 2.307 510 Y HA 0.295 4.833 4.550 -0.020 0.000 0.323 510 Y C -1.840 174.070 175.900 0.016 0.000 1.100 510 Y CA -1.303 56.868 58.100 0.119 0.000 1.140 510 Y CB 0.960 39.577 38.460 0.262 0.000 1.159 510 Y HN -0.218 nan 8.280 nan 0.000 0.436 511 L N 6.821 128.052 121.223 0.013 0.000 2.305 511 L HA 0.449 4.777 4.340 -0.019 0.000 0.284 511 L C -1.032 175.691 176.870 -0.245 0.000 1.013 511 L CA -0.698 53.920 54.840 -0.369 0.000 0.819 511 L CB 0.822 42.730 42.059 -0.251 0.000 1.227 511 L HN 0.642 nan 8.230 nan 0.000 0.417 512 W N 2.049 123.130 121.300 -0.364 0.000 2.762 512 W HA 0.507 5.156 4.660 -0.018 0.000 0.355 512 W C -0.316 176.111 176.519 -0.153 0.000 1.124 512 W CA -1.206 56.004 57.345 -0.225 0.000 1.141 512 W CB 0.216 29.496 29.460 -0.300 0.000 1.432 512 W HN 0.475 nan 8.180 nan 0.000 0.586 513 D N 0.090 120.589 120.400 0.166 0.000 2.487 513 D HA -0.134 4.495 4.640 -0.019 0.000 0.243 513 D C -0.142 176.233 176.300 0.125 0.000 1.154 513 D CA 0.126 54.112 54.000 -0.024 0.000 0.876 513 D CB 0.068 40.892 40.800 0.039 0.000 1.161 513 D HN 0.861 nan 8.370 nan 0.000 0.478 514 W N -0.179 121.125 121.300 0.008 0.000 2.560 514 W HA -0.236 4.412 4.660 -0.020 0.000 0.279 514 W C 0.601 177.069 176.519 -0.086 0.000 1.090 514 W CA 0.610 57.953 57.345 -0.004 0.000 0.535 514 W CB -1.570 27.938 29.460 0.080 0.000 2.121 514 W HN 0.489 nan 8.180 nan 0.000 1.314 515 K N 1.431 121.693 120.400 -0.230 0.000 2.412 515 K HA 0.402 4.710 4.320 -0.019 0.000 0.281 515 K C 1.382 177.740 176.600 -0.404 0.000 1.027 515 K CA 0.966 56.917 56.287 -0.561 0.000 0.989 515 K CB 0.417 31.947 32.500 -1.617 0.000 0.935 515 K HN 0.443 nan 8.250 nan 0.000 0.475 516 G N 2.735 111.331 108.800 -0.340 0.000 2.175 516 G HA2 -0.285 3.664 3.960 -0.019 0.000 0.265 516 G HA3 -0.285 3.664 3.960 -0.019 0.000 0.265 516 G C 0.757 175.556 174.900 -0.168 0.000 0.979 516 G CA 0.425 45.334 45.100 -0.318 0.000 0.663 516 G HN 1.580 nan 8.290 nan 0.000 0.533 517 G N -1.984 106.801 108.800 -0.025 0.000 2.176 517 G HA2 0.245 4.194 3.960 -0.019 0.000 0.253 517 G HA3 0.245 4.194 3.960 -0.019 0.000 0.253 517 G C 0.549 175.544 174.900 0.159 0.000 0.979 517 G CA 1.169 46.345 45.100 0.127 0.000 0.641 517 G HN 2.323 nan 8.290 nan 0.000 0.530 518 A N -0.203 122.584 122.820 -0.056 0.000 2.317 518 A HA 0.823 5.131 4.320 -0.019 0.000 0.327 518 A C 1.145 178.329 177.584 -0.666 0.000 1.178 518 A CA 0.536 52.424 52.037 -0.248 0.000 0.817 518 A CB 1.021 19.876 19.000 -0.242 0.000 1.189 518 A HN 0.857 nan 8.150 nan 0.000 0.489 519 M N 1.906 120.876 119.600 -1.050 0.000 2.089 519 M HA -0.207 4.261 4.480 -0.019 0.000 0.257 519 M C 0.587 176.341 176.300 -0.910 0.000 1.071 519 M CA 2.083 56.451 55.300 -1.553 0.000 1.096 519 M CB -0.132 31.959 32.600 -0.849 0.000 1.330 519 M HN 0.793 nan 8.290 nan 0.000 0.403 520 N N 0.566 118.952 118.700 -0.522 0.000 2.322 520 N HA 0.197 4.925 4.740 -0.019 0.000 0.194 520 N C 0.151 175.469 175.510 -0.320 0.000 1.126 520 N CA 0.948 53.796 53.050 -0.337 0.000 0.845 520 N CB 0.485 38.837 38.487 -0.224 0.000 0.976 520 N HN 0.592 nan 8.380 nan 0.000 0.475 521 G N 0.139 108.699 108.800 -0.400 0.000 2.767 521 G HA2 -0.147 3.802 3.960 -0.019 0.000 0.686 521 G HA3 -0.147 3.802 3.960 -0.019 0.000 0.686 521 G C -0.665 174.012 174.900 -0.372 0.000 1.213 521 G CA -0.223 44.617 45.100 -0.433 0.000 0.803 521 G HN 0.239 nan 8.290 nan 0.000 0.603 522 T N 0.107 114.419 114.554 -0.404 0.000 2.821 522 T HA 0.827 5.165 4.350 -0.019 0.000 0.306 522 T C 0.702 175.173 174.700 -0.382 0.000 1.313 522 T CA 0.754 62.659 62.100 -0.325 0.000 1.012 522 T CB 1.272 69.991 68.868 -0.248 0.000 1.298 522 T HN 2.203 nan 8.240 nan 0.000 0.502 523 S N 1.190 116.704 115.700 -0.310 0.000 2.645 523 S HA 0.787 5.245 4.470 -0.019 0.000 0.266 523 S C 0.289 174.695 174.600 -0.323 0.000 1.258 523 S CA -0.113 57.895 58.200 -0.321 0.000 0.990 523 S CB 0.789 63.852 63.200 -0.228 0.000 0.967 523 S HN 1.250 nan 8.310 nan 0.000 0.556 524 V N -2.651 117.051 119.914 -0.354 0.000 3.158 524 V HA 0.940 5.049 4.120 -0.019 0.000 0.311 524 V C 0.191 176.108 176.094 -0.295 0.000 1.181 524 V CA -1.190 60.889 62.300 -0.368 0.000 1.054 524 V CB 0.781 32.254 31.823 -0.583 0.000 1.085 524 V HN 1.367 nan 8.190 nan 0.000 0.446 525 A N 0.971 123.612 122.820 -0.298 0.000 2.498 525 A HA 0.443 4.752 4.320 -0.019 0.000 0.239 525 A C 1.576 178.936 177.584 -0.374 0.000 1.068 525 A CA 0.478 52.284 52.037 -0.386 0.000 0.766 525 A CB 0.185 18.742 19.000 -0.738 0.000 1.003 525 A HN 2.023 nan 8.150 nan 0.000 0.497 526 S N 1.340 116.909 115.700 -0.219 0.000 2.419 526 S HA -0.245 4.214 4.470 -0.019 0.000 0.233 526 S C 1.501 176.067 174.600 -0.056 0.000 1.016 526 S CA 1.686 59.831 58.200 -0.091 0.000 0.974 526 S CB -0.888 62.304 63.200 -0.015 0.000 0.786 526 S HN 1.168 nan 8.310 nan 0.000 0.492 527 Y N -0.341 119.894 120.300 -0.109 0.000 2.569 527 Y HA 0.179 4.718 4.550 -0.019 0.000 0.293 527 Y C 1.518 177.299 175.900 -0.198 0.000 1.144 527 Y CA -0.230 57.752 58.100 -0.196 0.000 1.321 527 Y CB -1.182 37.042 38.460 -0.394 0.000 0.982 527 Y HN 0.200 nan 8.280 nan 0.000 0.558 528 Y N 1.356 121.494 120.300 -0.271 0.000 2.578 528 Y HA -0.007 4.531 4.550 -0.019 0.000 0.297 528 Y C 1.492 177.543 175.900 0.251 0.000 1.176 528 Y CA 0.290 58.349 58.100 -0.069 0.000 1.315 528 Y CB -0.439 37.746 38.460 -0.458 0.000 1.031 528 Y HN 0.321 nan 8.280 nan 0.000 0.524 529 N N 0.429 119.343 118.700 0.357 0.000 2.550 529 N HA -0.059 4.670 4.740 -0.019 0.000 0.186 529 N C -0.111 175.580 175.510 0.302 0.000 1.110 529 N CA 0.863 54.154 53.050 0.403 0.000 0.912 529 N CB 0.159 38.818 38.487 0.287 0.000 0.968 529 N HN 0.324 nan 8.380 nan 0.000 0.448 530 K N -0.055 120.548 120.400 0.338 0.000 2.427 530 K HA 0.274 4.582 4.320 -0.019 0.000 0.252 530 K C -1.078 175.764 176.600 0.404 0.000 0.931 530 K CA -0.631 55.837 56.287 0.302 0.000 0.793 530 K CB 1.736 34.429 32.500 0.321 0.000 1.211 530 K HN -0.143 nan 8.250 nan 0.000 0.426 531 Y N 2.591 122.963 120.300 0.121 0.000 2.314 531 Y HA 0.129 4.667 4.550 -0.020 0.000 0.334 531 Y C -1.740 174.204 175.900 0.074 0.000 1.266 531 Y CA -1.237 56.865 58.100 0.003 0.000 1.391 531 Y CB 0.435 38.493 38.460 -0.671 0.000 1.306 531 Y HN 0.417 nan 8.280 nan 0.000 0.558 532 P HA 0.139 nan 4.420 nan 0.000 0.282 532 P C -0.816 176.512 177.300 0.048 0.000 1.259 532 P CA -0.271 62.612 63.100 -0.362 0.000 0.826 532 P CB 1.235 32.276 31.700 -1.099 0.000 1.064 533 I N 2.317 122.843 120.570 -0.073 0.000 2.533 533 I HA 0.141 4.299 4.170 -0.019 0.000 0.284 533 I C -1.985 173.898 176.117 -0.391 0.000 1.109 533 I CA -2.489 58.616 61.300 -0.324 0.000 1.412 533 I CB -0.458 37.394 38.000 -0.246 0.000 1.396 533 I HN 0.145 nan 8.210 nan 0.000 0.543 534 P HA -0.070 nan 4.420 nan 0.000 0.261 534 P C 1.172 178.313 177.300 -0.265 0.000 1.173 534 P CA 0.258 63.134 63.100 -0.373 0.000 0.760 534 P CB 0.711 32.156 31.700 -0.425 0.000 0.783 535 V N 3.613 123.430 119.914 -0.162 0.000 2.469 535 V HA -0.272 3.836 4.120 -0.019 0.000 0.251 535 V C 1.945 177.980 176.094 -0.099 0.000 1.064 535 V CA 2.843 65.077 62.300 -0.109 0.000 1.066 535 V CB -1.045 30.738 31.823 -0.067 0.000 0.667 535 V HN 0.718 nan 8.190 nan 0.000 0.461 536 S N -0.723 114.916 115.700 -0.103 0.000 2.382 536 S HA -0.252 4.206 4.470 -0.019 0.000 0.228 536 S C 1.800 176.361 174.600 -0.065 0.000 1.027 536 S CA 1.760 59.918 58.200 -0.069 0.000 0.991 536 S CB -0.685 62.483 63.200 -0.053 0.000 0.823 536 S HN 0.729 nan 8.310 nan 0.000 0.469 537 D N 1.001 121.335 120.400 -0.111 0.000 2.194 537 D HA 0.053 4.681 4.640 -0.019 0.000 0.204 537 D C 1.808 178.065 176.300 -0.071 0.000 0.964 537 D CA 0.594 54.551 54.000 -0.071 0.000 0.846 537 D CB -0.168 40.572 40.800 -0.099 0.000 0.962 537 D HN 0.299 nan 8.370 nan 0.000 0.490 538 I N 1.009 121.516 120.570 -0.104 0.000 2.226 538 I HA -0.207 3.952 4.170 -0.019 0.000 0.245 538 I C 1.700 177.790 176.117 -0.046 0.000 1.100 538 I CA 1.044 62.301 61.300 -0.073 0.000 1.374 538 I CB -1.031 36.923 38.000 -0.077 0.000 1.057 538 I HN 0.130 nan 8.210 nan 0.000 0.413 539 N N 0.624 119.297 118.700 -0.044 0.000 2.270 539 N HA -0.164 4.564 4.740 -0.019 0.000 0.181 539 N C 1.641 177.137 175.510 -0.023 0.000 1.016 539 N CA 1.043 54.075 53.050 -0.030 0.000 0.870 539 N CB -0.542 37.928 38.487 -0.028 0.000 0.979 539 N HN 0.526 nan 8.380 nan 0.000 0.431 540 N N -0.021 118.666 118.700 -0.021 0.000 2.333 540 N HA -0.069 4.659 4.740 -0.019 0.000 0.178 540 N C -0.336 175.166 175.510 -0.012 0.000 1.018 540 N CA 0.255 53.297 53.050 -0.013 0.000 0.882 540 N CB 0.227 38.711 38.487 -0.006 0.000 0.984 540 N HN -0.021 nan 8.380 nan 0.000 0.434 541 N N 0.904 119.596 118.700 -0.013 0.000 2.626 541 N HA 0.085 4.813 4.740 -0.019 0.000 0.249 541 N C 0.517 176.018 175.510 -0.014 0.000 1.021 541 N CA -0.451 52.592 53.050 -0.011 0.000 0.886 541 N CB 0.770 39.255 38.487 -0.003 0.000 1.149 541 N HN 0.201 nan 8.380 nan 0.000 0.517 542 R N 2.404 122.896 120.500 -0.014 0.000 2.293 542 R HA -0.018 4.310 4.340 -0.019 0.000 0.219 542 R C 0.225 176.518 176.300 -0.012 0.000 1.091 542 R CA 1.171 57.263 56.100 -0.014 0.000 1.004 542 R CB -0.301 29.991 30.300 -0.012 0.000 0.865 542 R HN 0.447 nan 8.270 nan 0.000 0.469 543 N N -0.219 118.475 118.700 -0.011 0.000 2.396 543 N HA 0.004 4.733 4.740 -0.019 0.000 0.180 543 N C -0.044 175.461 175.510 -0.008 0.000 1.028 543 N CA 0.340 53.385 53.050 -0.009 0.000 0.893 543 N CB 0.093 38.575 38.487 -0.009 0.000 0.967 543 N HN 0.112 nan 8.380 nan 0.000 0.440 544 M N 1.025 120.619 119.600 -0.009 0.000 2.233 544 M HA 0.187 4.656 4.480 -0.019 0.000 0.355 544 M C 0.040 176.333 176.300 -0.011 0.000 1.191 544 M CA -0.323 54.972 55.300 -0.008 0.000 1.101 544 M CB 1.041 33.637 32.600 -0.007 0.000 1.592 544 M HN -0.073 nan 8.290 nan 0.000 0.461 545 S N 1.970 117.669 115.700 -0.001 0.000 2.549 545 S HA 0.578 5.036 4.470 -0.019 0.000 0.297 545 S C -0.434 174.173 174.600 0.012 0.000 1.115 545 S CA -0.897 57.305 58.200 0.003 0.000 1.059 545 S CB 2.127 65.332 63.200 0.010 0.000 1.046 545 S HN 0.584 nan 8.310 nan 0.000 0.506 546 Q N 1.831 121.636 119.800 0.010 0.000 2.421 546 Q HA 0.274 4.602 4.340 -0.019 0.000 0.255 546 Q C -0.354 175.693 176.000 0.078 0.000 1.013 546 Q CA 0.258 56.076 55.803 0.025 0.000 0.895 546 Q CB 0.363 29.112 28.738 0.018 0.000 1.271 546 Q HN 0.732 nan 8.270 nan 0.000 0.460 547 N N 2.119 120.907 118.700 0.148 0.000 2.508 547 N HA -0.009 4.719 4.740 -0.019 0.000 0.264 547 N C -0.639 174.978 175.510 0.178 0.000 1.216 547 N CA -0.052 53.129 53.050 0.218 0.000 0.943 547 N CB 0.526 39.230 38.487 0.361 0.000 1.113 547 N HN 0.650 nan 8.380 nan 0.000 0.447 548 E N 0.174 120.429 120.200 0.091 0.000 2.481 548 E HA 0.082 4.420 4.350 -0.019 0.000 0.263 548 E C 0.930 177.403 176.600 -0.212 0.000 0.992 548 E CA 0.867 57.254 56.400 -0.021 0.000 0.938 548 E CB 0.122 29.828 29.700 0.010 0.000 0.933 548 E HN 0.731 nan 8.360 nan 0.000 0.453 549 G N 2.918 111.476 108.800 -0.403 0.000 2.358 549 G HA2 -0.319 3.629 3.960 -0.019 0.000 0.224 549 G HA3 -0.319 3.629 3.960 -0.019 0.000 0.224 549 G C -0.254 173.833 174.900 -1.354 0.000 1.073 549 G CA 0.228 44.692 45.100 -1.060 0.000 0.635 549 G HN 0.580 nan 8.290 nan 0.000 0.509 550 Y N 2.101 121.956 120.300 -0.742 0.000 2.326 550 Y HA 0.555 5.093 4.550 -0.020 0.000 0.333 550 Y C 1.400 177.146 175.900 -0.256 0.000 1.240 550 Y CA 0.025 57.852 58.100 -0.455 0.000 1.365 550 Y CB 0.649 38.986 38.460 -0.204 0.000 1.289 550 Y HN 0.159 nan 8.280 nan 0.000 0.548 551 K N 0.000 120.410 120.400 0.016 0.000 2.780 551 K HA 0.000 4.308 4.320 -0.019 0.000 0.191 551 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 551 K CB 0.000 32.505 32.500 0.008 0.000 1.064 551 K HN 0.000 nan 8.250 nan 0.000 0.543