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 3h5l_1_A DATA FIRST_RESID 41 DATA SEQUENCE DPVVIGCPAP LTGIVAADGI EFQRGIQMAA DEINAVGGIL GRPIELVFAD DATA SEQUENCE TQSKGVDVVI QSAQRLIDRD NASALIAGYN LENGTALHDV AADAGVIAMH DATA SEQUENCE ANTVAVHDEM VKSDPDRYWG TFQYDPPETL YGGGFLKFLK DIEDNGEFSR DATA SEQUENCE PNNKIAIITG PGIYSVNIAN AIRDGAGEYG YDVSLFETVA IPVSDWGPTL DATA SEQUENCE AKLRADPPAV IVVTHFYPQD QALFMNQFMT DPTNSLVYLQ YGASLAAFRD DATA SEQUENCE IAGDNSVGVT YATVLGTLQD EMGDAFAKAY KERYGDLSST ASGCQTYSAL DATA SEQUENCE YAYSIAAALA GGPGAPYDDV QNKAVADRLR SLIFRGPVGT MRFHADTQSA DATA SEQUENCE WSYPTETNDP SLGMPHIFSQ IFDKAEDGVL IAPAPYKKAG FKMPPWM 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 41 D HA 0.000 nan 4.640 nan 0.000 0.175 41 D C 0.000 176.300 176.300 -0.000 0.000 2.045 41 D CA 0.000 54.001 54.000 0.001 0.000 0.868 41 D CB 0.000 40.803 40.800 0.004 0.000 0.688 42 P HA 0.418 nan 4.420 nan 0.000 0.269 42 P C -0.253 177.044 177.300 -0.004 0.000 1.215 42 P CA -0.452 62.645 63.100 -0.005 0.000 0.780 42 P CB 1.106 32.803 31.700 -0.006 0.000 0.898 43 V N 3.527 123.437 119.914 -0.006 0.000 2.364 43 V HA 0.113 4.232 4.120 -0.000 0.000 0.272 43 V C 0.210 176.287 176.094 -0.028 0.000 1.036 43 V CA -0.436 61.863 62.300 -0.000 0.000 0.880 43 V CB 1.306 33.144 31.823 0.025 0.000 0.991 43 V HN 0.221 nan 8.190 nan 0.000 0.460 44 V N 6.848 126.738 119.914 -0.040 0.000 2.385 44 V HA 0.375 4.495 4.120 -0.000 0.000 0.269 44 V C 0.071 176.090 176.094 -0.125 0.000 1.043 44 V CA -0.327 61.929 62.300 -0.074 0.000 0.906 44 V CB 1.145 32.933 31.823 -0.059 0.000 0.995 44 V HN 0.542 nan 8.190 nan 0.000 0.467 45 I N 4.417 124.883 120.570 -0.173 0.000 2.378 45 I HA 0.548 4.718 4.170 -0.000 0.000 0.291 45 I C 0.715 176.665 176.117 -0.278 0.000 0.992 45 I CA -0.082 61.066 61.300 -0.252 0.000 1.154 45 I CB 1.502 39.333 38.000 -0.282 0.000 1.315 45 I HN 0.661 nan 8.210 nan 0.000 0.448 46 G N 4.321 112.962 108.800 -0.264 0.000 2.371 46 G HA2 0.460 4.420 3.960 -0.000 0.000 0.326 46 G HA3 0.460 4.420 3.960 -0.000 0.000 0.326 46 G C -1.043 173.693 174.900 -0.273 0.000 1.127 46 G CA -0.307 44.634 45.100 -0.265 0.000 0.885 46 G HN 0.680 nan 8.290 nan 0.000 0.477 47 C N 5.092 124.196 119.300 -0.327 0.000 2.356 47 C HA 0.673 5.133 4.460 -0.000 0.000 0.324 47 C C -2.538 172.450 174.990 -0.004 0.000 1.167 47 C CA -2.120 56.793 59.018 -0.175 0.000 1.420 47 C CB 1.169 28.782 27.740 -0.212 0.000 2.036 47 C HN 0.531 nan 8.230 nan 0.000 0.435 48 P HA 0.477 nan 4.420 nan 0.000 0.292 48 P C -0.731 176.610 177.300 0.068 0.000 1.326 48 P CA 0.388 63.512 63.100 0.040 0.000 0.787 48 P CB 1.270 32.971 31.700 0.002 0.000 0.903 49 A N 5.540 128.427 122.820 0.112 0.000 2.539 49 A HA 0.719 5.039 4.320 -0.000 0.000 0.296 49 A C -2.836 174.790 177.584 0.069 0.000 1.073 49 A CA -1.900 50.214 52.037 0.128 0.000 0.700 49 A CB 1.600 20.742 19.000 0.237 0.000 1.296 49 A HN 0.298 nan 8.150 nan 0.000 0.405 50 P HA 0.255 nan 4.420 nan 0.000 0.256 50 P C 0.157 177.440 177.300 -0.028 0.000 1.689 50 P CA 0.035 63.128 63.100 -0.011 0.000 1.124 50 P CB 0.192 31.866 31.700 -0.044 0.000 1.766 51 L N 1.648 122.860 121.223 -0.018 0.000 2.418 51 L HA 0.080 4.420 4.340 -0.000 0.000 0.218 51 L C 1.393 178.236 176.870 -0.045 0.000 1.125 51 L CA 0.847 55.659 54.840 -0.046 0.000 0.835 51 L CB -0.365 41.665 42.059 -0.049 0.000 0.953 51 L HN 0.344 nan 8.230 nan 0.000 0.454 52 T N -3.190 111.347 114.554 -0.029 0.000 2.887 52 T HA 0.757 5.107 4.350 -0.000 0.000 0.292 52 T C 0.141 174.830 174.700 -0.018 0.000 1.087 52 T CA -0.176 61.909 62.100 -0.025 0.000 1.009 52 T CB 2.439 71.296 68.868 -0.017 0.000 1.203 52 T HN 0.257 nan 8.240 nan 0.000 0.518 53 G N 0.603 109.394 108.800 -0.016 0.000 2.660 53 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.215 53 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.215 53 G C 0.654 175.548 174.900 -0.010 0.000 1.345 53 G CA 0.005 45.100 45.100 -0.009 0.000 0.877 53 G HN 1.775 nan 8.290 nan 0.000 0.549 54 I N -1.566 119.003 120.570 -0.002 0.000 2.614 54 I HA 0.111 4.281 4.170 -0.000 0.000 0.258 54 I C 1.923 178.044 176.117 0.007 0.000 1.189 54 I CA 1.886 63.184 61.300 -0.004 0.000 1.462 54 I CB -0.486 37.511 38.000 -0.004 0.000 1.092 54 I HN 1.015 nan 8.210 nan 0.000 0.442 55 V N -1.928 117.996 119.914 0.018 0.000 3.043 55 V HA 0.601 4.721 4.120 -0.000 0.000 0.357 55 V C 2.086 178.156 176.094 -0.040 0.000 1.372 55 V CA 0.053 62.369 62.300 0.026 0.000 1.214 55 V CB -0.404 31.489 31.823 0.116 0.000 1.224 55 V HN 0.256 nan 8.190 nan 0.000 0.507 56 A N 1.357 124.150 122.820 -0.045 0.000 1.948 56 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 56 A C 2.456 179.977 177.584 -0.106 0.000 1.177 56 A CA 2.534 54.529 52.037 -0.070 0.000 0.636 56 A CB -0.709 18.259 19.000 -0.053 0.000 0.815 56 A HN 1.182 nan 8.150 nan 0.000 0.449 57 A N -0.191 122.576 122.820 -0.089 0.000 1.908 57 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 57 A C 1.823 179.296 177.584 -0.185 0.000 1.181 57 A CA 1.915 53.890 52.037 -0.103 0.000 0.627 57 A CB -0.565 18.400 19.000 -0.058 0.000 0.818 57 A HN 0.489 nan 8.150 nan 0.000 0.445 58 D N -0.447 119.816 120.400 -0.228 0.000 2.117 58 D HA -0.069 4.571 4.640 -0.000 0.000 0.198 58 D C 2.118 177.902 176.300 -0.860 0.000 0.982 58 D CA 1.414 55.100 54.000 -0.525 0.000 0.828 58 D CB -0.731 39.839 40.800 -0.383 0.000 0.967 58 D HN 0.434 nan 8.370 nan 0.000 0.464 59 G N 1.318 109.849 108.800 -0.449 0.000 2.442 59 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 59 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 59 G C 1.599 176.387 174.900 -0.187 0.000 1.141 59 G CA 0.241 45.211 45.100 -0.216 0.000 0.763 59 G HN 0.180 nan 8.290 nan 0.000 0.554 60 I N 1.201 121.642 120.570 -0.215 0.000 2.286 60 I HA -0.068 4.102 4.170 -0.000 0.000 0.248 60 I C 2.547 178.540 176.117 -0.207 0.000 1.115 60 I CA 0.928 62.110 61.300 -0.196 0.000 1.392 60 I CB -0.808 37.090 38.000 -0.171 0.000 1.065 60 I HN 0.226 nan 8.210 nan 0.000 0.418 61 E N 0.329 120.381 120.200 -0.247 0.000 2.152 61 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 61 E C 2.229 178.837 176.600 0.012 0.000 0.983 61 E CA 0.956 57.274 56.400 -0.138 0.000 0.818 61 E CB -0.321 29.288 29.700 -0.151 0.000 0.758 61 E HN 0.356 nan 8.360 nan 0.000 0.467 62 F N 1.674 121.658 119.950 0.058 0.000 2.171 62 F HA -0.128 4.399 4.527 -0.000 0.000 0.300 62 F C 2.661 178.550 175.800 0.147 0.000 1.090 62 F CA 0.937 59.005 58.000 0.113 0.000 1.293 62 F CB -1.004 38.042 39.000 0.077 0.000 1.013 62 F HN 0.086 nan 8.300 nan 0.000 0.486 63 Q N 0.539 120.466 119.800 0.212 0.000 2.084 63 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 63 Q C 2.359 178.393 176.000 0.058 0.000 0.978 63 Q CA 1.663 57.515 55.803 0.081 0.000 0.844 63 Q CB -0.041 28.474 28.738 -0.373 0.000 0.898 63 Q HN 0.327 nan 8.270 nan 0.000 0.426 64 R N -0.497 119.940 120.500 -0.105 0.000 2.081 64 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 64 R C 2.404 178.780 176.300 0.127 0.000 1.131 64 R CA 1.220 57.106 56.100 -0.357 0.000 0.960 64 R CB -0.561 29.074 30.300 -1.108 0.000 0.856 64 R HN 0.422 nan 8.270 nan 0.000 0.436 65 G N 1.004 110.034 108.800 0.383 0.000 2.418 65 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 65 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 65 G C 1.422 176.659 174.900 0.561 0.000 1.158 65 G CA 0.488 45.970 45.100 0.637 0.000 0.771 65 G HN 0.269 nan 8.290 nan 0.000 0.545 66 I N -0.150 120.664 120.570 0.407 0.000 2.439 66 I HA -0.090 4.080 4.170 -0.000 0.000 0.251 66 I C 2.863 179.154 176.117 0.290 0.000 1.139 66 I CA 0.847 62.328 61.300 0.302 0.000 1.438 66 I CB 0.020 38.161 38.000 0.234 0.000 1.085 66 I HN 0.224 nan 8.210 nan 0.000 0.427 67 Q N 0.010 120.014 119.800 0.340 0.000 2.084 67 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 67 Q C 2.268 178.452 176.000 0.307 0.000 0.978 67 Q CA 2.106 58.090 55.803 0.301 0.000 0.844 67 Q CB -0.186 28.723 28.738 0.284 0.000 0.898 67 Q HN 0.557 nan 8.270 nan 0.000 0.426 68 M N 0.136 119.994 119.600 0.430 0.000 2.086 68 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 68 M C 2.075 178.647 176.300 0.454 0.000 1.067 68 M CA 1.793 57.368 55.300 0.458 0.000 1.116 68 M CB -0.107 32.858 32.600 0.610 0.000 1.348 68 M HN 0.211 nan 8.290 nan 0.000 0.407 69 A N 0.365 123.459 122.820 0.457 0.000 1.902 69 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 69 A C 2.330 179.899 177.584 -0.024 0.000 1.181 69 A CA 1.893 54.008 52.037 0.131 0.000 0.623 69 A CB -1.223 17.679 19.000 -0.163 0.000 0.818 69 A HN 0.685 nan 8.150 nan 0.000 0.443 70 A N -0.102 122.736 122.820 0.030 0.000 1.902 70 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 70 A C 1.873 179.468 177.584 0.019 0.000 1.181 70 A CA 2.185 54.214 52.037 -0.013 0.000 0.623 70 A CB -0.658 18.358 19.000 0.026 0.000 0.818 70 A HN 0.524 nan 8.150 nan 0.000 0.443 71 D N -0.383 120.068 120.400 0.086 0.000 2.097 71 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 71 D C 1.930 178.279 176.300 0.082 0.000 0.989 71 D CA 1.718 55.769 54.000 0.086 0.000 0.827 71 D CB -0.226 40.640 40.800 0.111 0.000 0.966 71 D HN 0.620 nan 8.370 nan 0.000 0.456 72 E N -0.364 119.914 120.200 0.129 0.000 2.051 72 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 72 E C 2.439 179.082 176.600 0.072 0.000 0.991 72 E CA 0.773 57.267 56.400 0.157 0.000 0.799 72 E CB -0.058 29.837 29.700 0.325 0.000 0.748 72 E HN 0.407 nan 8.360 nan 0.000 0.449 73 I N 1.604 122.141 120.570 -0.055 0.000 2.252 73 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 73 I C 1.943 178.023 176.117 -0.061 0.000 1.102 73 I CA 0.724 61.941 61.300 -0.138 0.000 1.385 73 I CB -0.255 37.547 38.000 -0.329 0.000 1.064 73 I HN 0.054 nan 8.210 nan 0.000 0.414 74 N N 1.138 119.816 118.700 -0.037 0.000 2.289 74 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 74 N C 1.815 177.327 175.510 0.004 0.000 1.016 74 N CA 1.395 54.436 53.050 -0.015 0.000 0.872 74 N CB -0.302 38.183 38.487 -0.003 0.000 0.973 74 N HN 0.347 nan 8.380 nan 0.000 0.433 75 A N 0.334 123.166 122.820 0.020 0.000 2.121 75 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 75 A C 1.579 179.179 177.584 0.026 0.000 1.154 75 A CA 1.119 53.173 52.037 0.029 0.000 0.679 75 A CB -0.215 18.813 19.000 0.046 0.000 0.795 75 A HN 0.181 nan 8.150 nan 0.000 0.458 76 V N -4.714 115.213 119.914 0.021 0.000 2.982 76 V HA 0.642 4.761 4.120 -0.000 0.000 0.368 76 V C 0.928 177.022 176.094 0.001 0.000 1.350 76 V CA 0.337 62.648 62.300 0.017 0.000 1.251 76 V CB -0.791 31.050 31.823 0.030 0.000 1.284 76 V HN 1.242 nan 8.190 nan 0.000 0.533 77 G N -1.274 107.524 108.800 -0.003 0.000 2.195 77 G HA2 0.179 4.139 3.960 -0.000 0.000 0.224 77 G HA3 0.179 4.139 3.960 -0.000 0.000 0.224 77 G C 1.295 176.183 174.900 -0.020 0.000 0.990 77 G CA 0.227 45.322 45.100 -0.009 0.000 0.639 77 G HN 2.244 nan 8.290 nan 0.000 0.514 78 G N -0.364 108.418 108.800 -0.032 0.000 2.498 78 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.245 78 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.245 78 G C -0.007 174.857 174.900 -0.060 0.000 1.204 78 G CA -0.055 45.017 45.100 -0.047 0.000 0.933 78 G HN 1.267 nan 8.290 nan 0.000 0.574 79 I N 2.166 122.703 120.570 -0.055 0.000 2.291 79 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 79 I C 0.967 177.053 176.117 -0.051 0.000 1.050 79 I CA -0.279 60.982 61.300 -0.065 0.000 1.245 79 I CB 0.545 38.507 38.000 -0.064 0.000 1.405 79 I HN 0.630 nan 8.210 nan 0.000 0.478 80 L N 6.728 127.921 121.223 -0.050 0.000 3.678 80 L HA -0.292 4.048 4.340 -0.000 0.000 0.425 80 L C 1.224 178.078 176.870 -0.026 0.000 1.240 80 L CA 0.634 55.451 54.840 -0.037 0.000 0.876 80 L CB -2.027 40.008 42.059 -0.041 0.000 1.766 80 L HN 1.092 nan 8.230 nan 0.000 0.917 81 G N -0.605 108.181 108.800 -0.024 0.000 2.184 81 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.264 81 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.264 81 G C 0.372 175.263 174.900 -0.015 0.000 0.975 81 G CA 0.592 45.682 45.100 -0.016 0.000 0.642 81 G HN 0.515 nan 8.290 nan 0.000 0.536 82 R N 1.588 122.077 120.500 -0.018 0.000 2.207 82 R HA 0.441 4.781 4.340 -0.000 0.000 0.334 82 R C -2.385 173.905 176.300 -0.016 0.000 1.013 82 R CA -1.747 54.344 56.100 -0.014 0.000 0.858 82 R CB 1.456 31.749 30.300 -0.012 0.000 1.094 82 R HN 0.177 nan 8.270 nan 0.000 0.457 83 P HA 0.055 nan 4.420 nan 0.000 0.271 83 P C -0.246 177.044 177.300 -0.017 0.000 1.218 83 P CA -0.018 63.073 63.100 -0.014 0.000 0.780 83 P CB 0.822 32.518 31.700 -0.007 0.000 0.901 84 I N 2.412 122.967 120.570 -0.025 0.000 2.416 84 I HA 0.130 4.300 4.170 -0.000 0.000 0.288 84 I C 1.064 177.164 176.117 -0.028 0.000 1.051 84 I CA 0.121 61.401 61.300 -0.033 0.000 1.375 84 I CB 0.231 38.200 38.000 -0.051 0.000 1.407 84 I HN 0.223 nan 8.210 nan 0.000 0.516 85 E N 6.795 126.972 120.200 -0.038 0.000 2.179 85 E HA 0.576 4.926 4.350 -0.000 0.000 0.275 85 E C -1.122 175.431 176.600 -0.078 0.000 0.945 85 E CA -0.760 55.619 56.400 -0.036 0.000 0.792 85 E CB 2.309 31.992 29.700 -0.027 0.000 1.125 85 E HN 0.437 nan 8.360 nan 0.000 0.397 86 L N 3.041 124.220 121.223 -0.073 0.000 2.333 86 L HA 0.481 4.821 4.340 -0.000 0.000 0.280 86 L C -0.589 176.144 176.870 -0.228 0.000 1.004 86 L CA -1.103 53.616 54.840 -0.202 0.000 0.820 86 L CB 1.510 43.471 42.059 -0.164 0.000 1.247 86 L HN 0.324 nan 8.230 nan 0.000 0.416 87 V N -0.484 119.210 119.914 -0.367 0.000 2.555 87 V HA 0.629 4.749 4.120 -0.000 0.000 0.302 87 V C -0.790 175.023 176.094 -0.469 0.000 1.038 87 V CA -0.655 61.498 62.300 -0.245 0.000 0.887 87 V CB 1.690 33.442 31.823 -0.119 0.000 0.991 87 V HN 0.429 nan 8.190 nan 0.000 0.434 88 F N 2.194 122.142 119.950 -0.003 0.000 2.522 88 F HA 0.899 5.426 4.527 -0.000 0.000 0.324 88 F C 0.498 176.297 175.800 -0.002 0.000 1.077 88 F CA -0.435 57.565 58.000 -0.000 0.000 0.944 88 F CB 2.322 41.326 39.000 0.007 0.000 1.175 88 F HN 0.893 nan 8.300 nan 0.000 0.468 89 A N 1.642 124.565 122.820 0.171 0.000 2.343 89 A HA 0.501 4.820 4.320 -0.000 0.000 0.308 89 A C -1.540 176.106 177.584 0.104 0.000 1.092 89 A CA -0.672 51.425 52.037 0.101 0.000 0.751 89 A CB 1.015 20.042 19.000 0.045 0.000 1.203 89 A HN 0.631 nan 8.150 nan 0.000 0.452 90 D N 2.538 122.983 120.400 0.074 0.000 2.339 90 D HA 0.256 4.896 4.640 -0.000 0.000 0.241 90 D C 1.434 177.754 176.300 0.033 0.000 1.183 90 D CA 0.652 54.681 54.000 0.049 0.000 0.859 90 D CB 1.034 41.851 40.800 0.029 0.000 1.067 90 D HN 0.510 nan 8.370 nan 0.000 0.484 91 T N 0.684 115.255 114.554 0.030 0.000 3.148 91 T HA -0.031 4.319 4.350 -0.000 0.000 0.253 91 T C 0.827 175.535 174.700 0.014 0.000 1.134 91 T CA 0.096 62.208 62.100 0.020 0.000 1.051 91 T CB -0.361 68.517 68.868 0.017 0.000 0.959 91 T HN 0.630 nan 8.240 nan 0.000 0.525 92 Q N 0.358 120.164 119.800 0.011 0.000 2.481 92 Q HA -0.211 4.129 4.340 -0.000 0.000 0.258 92 Q C 0.419 176.423 176.000 0.007 0.000 0.961 92 Q CA 0.440 56.246 55.803 0.006 0.000 1.121 92 Q CB -2.620 26.122 28.738 0.007 0.000 1.503 92 Q HN 0.679 nan 8.270 nan 0.000 0.544 93 S N -1.804 113.901 115.700 0.010 0.000 3.521 93 S HA -0.242 4.228 4.470 -0.000 0.000 0.328 93 S C 0.245 174.862 174.600 0.028 0.000 1.165 93 S CA 1.917 60.130 58.200 0.023 0.000 0.941 93 S CB -0.743 62.470 63.200 0.021 0.000 0.951 93 S HN 0.456 nan 8.310 nan 0.000 0.539 94 K N 0.169 120.583 120.400 0.022 0.000 2.240 94 K HA 0.642 4.962 4.320 -0.000 0.000 0.237 94 K C 1.217 177.830 176.600 0.023 0.000 1.027 94 K CA -0.279 56.020 56.287 0.020 0.000 0.937 94 K CB 0.646 33.154 32.500 0.014 0.000 1.171 94 K HN 0.186 nan 8.250 nan 0.000 0.479 95 G N -0.407 108.404 108.800 0.019 0.000 2.574 95 G HA2 0.077 4.037 3.960 -0.000 0.000 0.248 95 G HA3 0.077 4.037 3.960 -0.000 0.000 0.248 95 G C 0.838 175.744 174.900 0.010 0.000 1.422 95 G CA -0.375 44.735 45.100 0.017 0.000 1.051 95 G HN 0.368 nan 8.290 nan 0.000 0.560 96 V N 0.112 120.029 119.914 0.005 0.000 2.282 96 V HA -0.197 3.923 4.120 -0.000 0.000 0.249 96 V C 2.406 178.501 176.094 0.002 0.000 1.057 96 V CA 3.186 65.486 62.300 -0.000 0.000 1.032 96 V CB -0.659 31.161 31.823 -0.004 0.000 0.645 96 V HN 0.610 nan 8.190 nan 0.000 0.447 97 D N -0.441 119.961 120.400 0.004 0.000 2.123 97 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 97 D C 2.120 178.424 176.300 0.006 0.000 0.992 97 D CA 1.772 55.775 54.000 0.005 0.000 0.833 97 D CB -0.359 40.445 40.800 0.006 0.000 0.954 97 D HN 0.460 nan 8.370 nan 0.000 0.455 98 V N 0.309 120.227 119.914 0.007 0.000 2.453 98 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 98 V C 2.596 178.695 176.094 0.008 0.000 1.048 98 V CA 0.733 63.038 62.300 0.008 0.000 1.049 98 V CB -0.245 31.584 31.823 0.010 0.000 0.672 98 V HN 0.046 nan 8.190 nan 0.000 0.457 99 V N 0.151 120.068 119.914 0.005 0.000 2.287 99 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 99 V C 2.216 178.309 176.094 -0.002 0.000 1.053 99 V CA 2.294 64.594 62.300 0.001 0.000 1.027 99 V CB -0.502 31.319 31.823 -0.004 0.000 0.646 99 V HN 0.434 nan 8.190 nan 0.000 0.447 100 I N -0.428 120.141 120.570 -0.001 0.000 2.179 100 I HA -0.330 3.840 4.170 -0.000 0.000 0.242 100 I C 2.697 178.816 176.117 0.002 0.000 1.088 100 I CA 1.699 62.999 61.300 -0.000 0.000 1.357 100 I CB -0.422 37.580 38.000 0.003 0.000 1.051 100 I HN 0.367 nan 8.210 nan 0.000 0.409 101 Q N 0.197 120.000 119.800 0.006 0.000 2.124 101 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 101 Q C 2.412 178.416 176.000 0.007 0.000 0.977 101 Q CA 1.964 57.772 55.803 0.008 0.000 0.850 101 Q CB -0.090 28.654 28.738 0.010 0.000 0.901 101 Q HN 0.435 nan 8.270 nan 0.000 0.429 102 S N 0.565 116.269 115.700 0.006 0.000 2.355 102 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 102 S C 2.066 176.663 174.600 -0.004 0.000 1.031 102 S CA 0.946 59.150 58.200 0.007 0.000 0.993 102 S CB -0.314 62.894 63.200 0.012 0.000 0.859 102 S HN 0.509 nan 8.310 nan 0.000 0.453 103 A N 1.223 124.036 122.820 -0.011 0.000 1.902 103 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 103 A C 2.138 179.708 177.584 -0.023 0.000 1.181 103 A CA 1.813 53.835 52.037 -0.025 0.000 0.623 103 A CB -0.740 18.242 19.000 -0.030 0.000 0.818 103 A HN 0.401 nan 8.150 nan 0.000 0.443 104 Q N -0.377 119.418 119.800 -0.009 0.000 2.124 104 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 104 Q C 2.237 178.240 176.000 0.005 0.000 0.977 104 Q CA 1.691 57.495 55.803 0.001 0.000 0.850 104 Q CB -0.316 28.430 28.738 0.014 0.000 0.901 104 Q HN 0.564 nan 8.270 nan 0.000 0.429 105 R N 0.051 120.554 120.500 0.004 0.000 2.081 105 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 105 R C 2.088 178.386 176.300 -0.003 0.000 1.131 105 R CA 1.415 57.520 56.100 0.007 0.000 0.960 105 R CB -0.629 29.677 30.300 0.009 0.000 0.856 105 R HN 0.420 nan 8.270 nan 0.000 0.436 106 L N 0.258 121.470 121.223 -0.018 0.000 2.079 106 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 106 L C 2.479 179.324 176.870 -0.042 0.000 1.081 106 L CA 1.199 56.016 54.840 -0.039 0.000 0.752 106 L CB -0.299 41.721 42.059 -0.064 0.000 0.896 106 L HN 0.171 nan 8.230 nan 0.000 0.433 107 I N -0.691 119.857 120.570 -0.036 0.000 2.235 107 I HA -0.195 3.975 4.170 -0.000 0.000 0.241 107 I C 2.034 178.159 176.117 0.013 0.000 1.085 107 I CA 1.030 62.308 61.300 -0.037 0.000 1.378 107 I CB -0.257 37.704 38.000 -0.065 0.000 1.076 107 I HN 0.169 nan 8.210 nan 0.000 0.415 108 D N 0.362 120.784 120.400 0.036 0.000 2.123 108 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 108 D C 2.206 178.535 176.300 0.047 0.000 0.976 108 D CA 1.130 55.171 54.000 0.069 0.000 0.831 108 D CB -0.153 40.684 40.800 0.062 0.000 0.974 108 D HN 0.183 nan 8.370 nan 0.000 0.469 109 R N 0.217 120.733 120.500 0.027 0.000 2.090 109 R HA -0.025 4.315 4.340 -0.000 0.000 0.219 109 R C 0.518 176.826 176.300 0.014 0.000 1.100 109 R CA 0.979 57.091 56.100 0.020 0.000 0.991 109 R CB 0.393 30.702 30.300 0.016 0.000 0.893 109 R HN -0.050 nan 8.270 nan 0.000 0.443 110 D N -0.191 120.211 120.400 0.002 0.000 2.369 110 D HA 0.070 4.710 4.640 -0.000 0.000 0.211 110 D C -0.472 175.820 176.300 -0.013 0.000 1.077 110 D CA 0.139 54.133 54.000 -0.009 0.000 0.842 110 D CB 0.233 41.017 40.800 -0.025 0.000 0.947 110 D HN 0.253 nan 8.370 nan 0.000 0.509 111 N N 0.222 118.921 118.700 -0.002 0.000 2.747 111 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 111 N C -0.167 175.326 175.510 -0.028 0.000 1.107 111 N CA 0.445 53.496 53.050 0.001 0.000 0.707 111 N CB -1.122 37.374 38.487 0.016 0.000 1.054 111 N HN 0.230 nan 8.380 nan 0.000 0.555 112 A N -0.180 122.607 122.820 -0.055 0.000 2.520 112 A HA 0.333 4.652 4.320 -0.000 0.000 0.245 112 A C 1.303 178.835 177.584 -0.086 0.000 1.072 112 A CA 0.327 52.312 52.037 -0.087 0.000 0.761 112 A CB 0.377 19.307 19.000 -0.117 0.000 1.004 112 A HN 0.318 nan 8.150 nan 0.000 0.499 113 S N 0.862 116.516 115.700 -0.078 0.000 2.461 113 S HA 0.341 4.811 4.470 -0.000 0.000 0.228 113 S C 0.779 175.334 174.600 -0.075 0.000 1.005 113 S CA 0.950 59.124 58.200 -0.043 0.000 0.942 113 S CB -0.111 63.102 63.200 0.021 0.000 0.776 113 S HN 1.312 nan 8.310 nan 0.000 0.514 114 A N 0.587 123.296 122.820 -0.185 0.000 2.574 114 A HA 0.716 5.036 4.320 -0.000 0.000 0.297 114 A C -1.622 175.802 177.584 -0.266 0.000 1.062 114 A CA -0.707 51.167 52.037 -0.273 0.000 0.686 114 A CB 0.985 19.602 19.000 -0.639 0.000 1.285 114 A HN 0.222 nan 8.150 nan 0.000 0.403 115 L N 1.958 123.057 121.223 -0.206 0.000 2.313 115 L HA 0.619 4.959 4.340 -0.000 0.000 0.283 115 L C -0.927 175.857 176.870 -0.143 0.000 1.013 115 L CA -0.323 54.419 54.840 -0.162 0.000 0.816 115 L CB 1.532 43.527 42.059 -0.106 0.000 1.236 115 L HN 0.582 nan 8.230 nan 0.000 0.419 116 I N 2.935 123.419 120.570 -0.143 0.000 2.439 116 I HA 0.600 4.770 4.170 -0.000 0.000 0.285 116 I C -0.083 176.018 176.117 -0.026 0.000 1.021 116 I CA -0.287 60.963 61.300 -0.085 0.000 1.091 116 I CB 1.922 39.829 38.000 -0.154 0.000 1.242 116 I HN 0.663 nan 8.210 nan 0.000 0.439 117 A N 4.157 127.000 122.820 0.039 0.000 2.350 117 A HA 0.879 5.199 4.320 -0.000 0.000 0.318 117 A C 0.576 178.096 177.584 -0.107 0.000 1.132 117 A CA -0.149 51.873 52.037 -0.025 0.000 0.811 117 A CB 1.313 20.307 19.000 -0.011 0.000 1.313 117 A HN 0.766 nan 8.150 nan 0.000 0.454 118 G N -0.688 107.768 108.800 -0.574 0.000 2.558 118 G HA2 0.413 4.373 3.960 -0.000 0.000 0.218 118 G HA3 0.413 4.373 3.960 -0.000 0.000 0.218 118 G C 0.133 174.738 174.900 -0.492 0.000 1.567 118 G CA 1.084 45.498 45.100 -1.144 0.000 0.950 118 G HN 1.223 nan 8.290 nan 0.000 0.517 119 Y N -1.199 118.828 120.300 -0.454 0.000 2.634 119 Y HA 0.756 5.306 4.550 -0.000 0.000 0.340 119 Y C -0.822 175.082 175.900 0.007 0.000 1.058 119 Y CA -1.742 56.289 58.100 -0.115 0.000 1.081 119 Y CB 1.166 39.596 38.460 -0.049 0.000 1.295 119 Y HN 0.160 nan 8.280 nan 0.000 0.487 120 N N 0.687 119.463 118.700 0.127 0.000 2.455 120 N HA 0.392 5.132 4.740 -0.000 0.000 0.278 120 N C -1.294 174.333 175.510 0.195 0.000 1.291 120 N CA -0.791 52.307 53.050 0.080 0.000 0.780 120 N CB 2.512 41.009 38.487 0.017 0.000 1.520 120 N HN 0.742 nan 8.380 nan 0.000 0.486 121 L N 1.775 123.081 121.223 0.138 0.000 2.727 121 L HA 0.147 4.487 4.340 -0.000 0.000 0.237 121 L C 0.391 177.293 176.870 0.053 0.000 1.370 121 L CA 0.056 54.963 54.840 0.112 0.000 1.248 121 L CB -0.984 41.136 42.059 0.101 0.000 1.556 121 L HN 0.529 nan 8.230 nan 0.000 0.420 122 E N -2.356 117.867 120.200 0.038 0.000 2.316 122 E HA 0.312 4.662 4.350 -0.000 0.000 0.258 122 E C 0.153 176.749 176.600 -0.005 0.000 0.952 122 E CA -0.928 55.477 56.400 0.008 0.000 0.818 122 E CB 0.726 30.421 29.700 -0.007 0.000 1.260 122 E HN -0.104 nan 8.360 nan 0.000 0.416 123 N N -0.366 118.324 118.700 -0.016 0.000 2.381 123 N HA 0.054 4.794 4.740 -0.000 0.000 0.182 123 N C 0.857 176.347 175.510 -0.034 0.000 1.025 123 N CA 1.400 54.438 53.050 -0.020 0.000 0.888 123 N CB 0.356 38.829 38.487 -0.023 0.000 0.965 123 N HN 0.793 nan 8.380 nan 0.000 0.438 124 G N -1.624 107.143 108.800 -0.054 0.000 2.367 124 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.181 124 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.181 124 G C 0.626 175.471 174.900 -0.092 0.000 1.000 124 G CA 0.417 45.468 45.100 -0.082 0.000 0.693 124 G HN 0.413 nan 8.290 nan 0.000 0.480 125 T N -1.732 112.764 114.554 -0.096 0.000 3.182 125 T HA 0.674 5.024 4.350 -0.000 0.000 0.277 125 T C 1.962 176.662 174.700 0.000 0.000 1.013 125 T CA 1.116 63.130 62.100 -0.144 0.000 0.900 125 T CB 0.949 69.590 68.868 -0.378 0.000 1.098 125 T HN 1.126 nan 8.240 nan 0.000 0.543 126 A N 1.664 124.483 122.820 -0.003 0.000 1.969 126 A HA 0.237 4.557 4.320 -0.000 0.000 0.218 126 A C 2.102 179.700 177.584 0.023 0.000 1.169 126 A CA 0.892 52.929 52.037 -0.000 0.000 0.635 126 A CB -0.654 18.335 19.000 -0.018 0.000 0.810 126 A HN 0.571 nan 8.150 nan 0.000 0.445 127 L N -1.528 119.709 121.223 0.023 0.000 2.240 127 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 127 L C 2.389 179.235 176.870 -0.039 0.000 1.106 127 L CA 0.834 55.651 54.840 -0.039 0.000 0.793 127 L CB -0.593 41.397 42.059 -0.115 0.000 0.927 127 L HN 0.423 nan 8.230 nan 0.000 0.446 128 H N -0.350 118.655 119.070 -0.108 0.000 2.321 128 H HA -0.157 4.399 4.556 -0.000 0.000 0.300 128 H C 1.852 177.194 175.328 0.023 0.000 1.087 128 H CA 1.594 57.566 56.048 -0.128 0.000 1.319 128 H CB -0.176 29.321 29.762 -0.442 0.000 1.379 128 H HN 0.206 nan 8.280 nan 0.000 0.501 129 D N -0.285 120.219 120.400 0.175 0.000 2.183 129 D HA -0.084 4.556 4.640 -0.000 0.000 0.203 129 D C 2.310 178.647 176.300 0.062 0.000 0.969 129 D CA 0.537 54.635 54.000 0.164 0.000 0.842 129 D CB -0.219 40.656 40.800 0.125 0.000 0.957 129 D HN 0.141 nan 8.370 nan 0.000 0.484 130 V N 1.477 121.406 119.914 0.025 0.000 2.261 130 V HA -0.255 3.864 4.120 -0.000 0.000 0.246 130 V C 2.549 178.610 176.094 -0.055 0.000 1.047 130 V CA 1.929 64.223 62.300 -0.010 0.000 1.015 130 V CB -0.864 30.947 31.823 -0.020 0.000 0.642 130 V HN 0.182 nan 8.190 nan 0.000 0.446 131 A N -0.019 122.750 122.820 -0.085 0.000 1.877 131 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 131 A C 2.429 179.889 177.584 -0.206 0.000 1.186 131 A CA 2.284 54.227 52.037 -0.157 0.000 0.620 131 A CB -0.900 17.987 19.000 -0.189 0.000 0.822 131 A HN 0.584 nan 8.150 nan 0.000 0.443 132 A N -0.118 122.604 122.820 -0.163 0.000 1.902 132 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 132 A C 1.746 179.283 177.584 -0.079 0.000 1.181 132 A CA 1.941 53.857 52.037 -0.202 0.000 0.623 132 A CB -0.620 18.310 19.000 -0.118 0.000 0.818 132 A HN 0.443 nan 8.150 nan 0.000 0.443 133 D N -0.207 120.180 120.400 -0.022 0.000 2.219 133 D HA 0.050 4.690 4.640 -0.000 0.000 0.205 133 D C 1.768 178.103 176.300 0.057 0.000 0.970 133 D CA 1.330 55.356 54.000 0.043 0.000 0.851 133 D CB -0.166 40.671 40.800 0.063 0.000 0.943 133 D HN 0.439 nan 8.370 nan 0.000 0.488 134 A N -0.438 122.320 122.820 -0.104 0.000 2.308 134 A HA 0.459 4.779 4.320 -0.000 0.000 0.217 134 A C 1.631 178.981 177.584 -0.389 0.000 1.216 134 A CA 0.681 52.450 52.037 -0.447 0.000 0.864 134 A CB -0.157 18.562 19.000 -0.468 0.000 0.902 134 A HN 0.165 nan 8.150 nan 0.000 0.499 135 G N -0.231 108.506 108.800 -0.105 0.000 2.249 135 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.273 135 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.273 135 G C 0.337 175.290 174.900 0.089 0.000 1.036 135 G CA 0.844 46.009 45.100 0.108 0.000 0.824 135 G HN 1.757 nan 8.290 nan 0.000 0.504 136 V N -2.903 116.951 119.914 -0.100 0.000 3.166 136 V HA 0.854 4.974 4.120 -0.000 0.000 0.317 136 V C 0.654 176.685 176.094 -0.105 0.000 1.136 136 V CA -1.993 60.273 62.300 -0.056 0.000 1.035 136 V CB 1.891 33.648 31.823 -0.109 0.000 1.110 136 V HN 0.157 nan 8.190 nan 0.000 0.450 137 I N 1.947 122.520 120.570 0.004 0.000 2.396 137 I HA 0.702 4.872 4.170 -0.000 0.000 0.292 137 I C 0.478 176.575 176.117 -0.033 0.000 0.999 137 I CA -0.013 61.312 61.300 0.041 0.000 1.310 137 I CB 0.999 39.108 38.000 0.181 0.000 1.404 137 I HN 1.044 nan 8.210 nan 0.000 0.496 138 A N 7.995 130.812 122.820 -0.005 0.000 2.355 138 A HA 0.871 5.191 4.320 -0.000 0.000 0.317 138 A C -0.598 177.044 177.584 0.097 0.000 1.094 138 A CA -0.656 51.377 52.037 -0.007 0.000 0.764 138 A CB 1.464 20.431 19.000 -0.055 0.000 1.230 138 A HN 0.715 nan 8.150 nan 0.000 0.448 139 M N 2.501 122.161 119.600 0.099 0.000 2.326 139 M HA 0.502 4.982 4.480 -0.000 0.000 0.306 139 M C -0.748 175.719 176.300 0.279 0.000 1.054 139 M CA -0.411 55.008 55.300 0.197 0.000 0.922 139 M CB 2.266 34.952 32.600 0.143 0.000 1.632 139 M HN 1.049 nan 8.290 nan 0.000 0.436 140 H N 0.130 119.322 119.070 0.203 0.000 3.008 140 H HA 0.813 5.369 4.556 -0.000 0.000 0.354 140 H C -1.443 173.609 175.328 -0.461 0.000 1.252 140 H CA -1.134 54.911 56.048 -0.004 0.000 1.117 140 H CB 1.514 31.236 29.762 -0.067 0.000 1.857 140 H HN 0.651 nan 8.280 nan 0.000 0.547 141 A N 1.558 124.105 122.820 -0.455 0.000 2.985 141 A HA 0.214 4.534 4.320 -0.000 0.000 0.303 141 A C 0.248 177.791 177.584 -0.068 0.000 1.048 141 A CA -0.651 51.073 52.037 -0.522 0.000 1.016 141 A CB -0.750 17.828 19.000 -0.703 0.000 1.118 141 A HN 0.705 nan 8.150 nan 0.000 0.529 142 N N 0.918 119.755 118.700 0.229 0.000 2.364 142 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 142 N C 0.031 175.560 175.510 0.032 0.000 1.022 142 N CA 1.524 54.646 53.050 0.120 0.000 0.883 142 N CB -0.255 38.252 38.487 0.034 0.000 0.965 142 N HN 0.530 nan 8.380 nan 0.000 0.438 143 T N -0.809 113.763 114.554 0.031 0.000 3.936 143 T HA -0.092 4.258 4.350 -0.000 0.000 0.373 143 T C -0.362 174.379 174.700 0.068 0.000 0.759 143 T CA 0.568 62.681 62.100 0.020 0.000 2.004 143 T CB -2.240 66.656 68.868 0.046 0.000 1.792 143 T HN 0.213 nan 8.240 nan 0.000 0.827 144 V N -2.364 117.598 119.914 0.081 0.000 2.686 144 V HA 0.952 5.071 4.120 -0.000 0.000 0.306 144 V C 1.036 177.185 176.094 0.093 0.000 1.065 144 V CA -0.489 61.863 62.300 0.086 0.000 0.894 144 V CB 1.667 33.537 31.823 0.078 0.000 1.004 144 V HN 0.479 nan 8.190 nan 0.000 0.424 145 A N 3.309 126.161 122.820 0.053 0.000 2.019 145 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 145 A C 1.982 179.578 177.584 0.020 0.000 1.164 145 A CA 2.195 54.251 52.037 0.031 0.000 0.644 145 A CB -0.625 18.379 19.000 0.006 0.000 0.805 145 A HN 1.986 nan 8.150 nan 0.000 0.449 146 V N -2.038 117.882 119.914 0.010 0.000 2.594 146 V HA -0.291 3.829 4.120 -0.000 0.000 0.253 146 V C 2.278 178.318 176.094 -0.091 0.000 1.069 146 V CA 2.617 64.888 62.300 -0.048 0.000 1.082 146 V CB -1.532 30.252 31.823 -0.064 0.000 0.680 146 V HN 0.769 nan 8.190 nan 0.000 0.469 147 H N 1.445 120.476 119.070 -0.065 0.000 2.321 147 H HA -0.155 4.401 4.556 -0.000 0.000 0.300 147 H C 1.980 177.286 175.328 -0.037 0.000 1.087 147 H CA 2.445 58.484 56.048 -0.014 0.000 1.319 147 H CB -0.350 29.556 29.762 0.240 0.000 1.379 147 H HN 0.417 nan 8.280 nan 0.000 0.501 148 D N 0.265 120.683 120.400 0.029 0.000 2.104 148 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 148 D C 2.079 178.293 176.300 -0.145 0.000 0.994 148 D CA 1.362 55.337 54.000 -0.041 0.000 0.830 148 D CB -0.163 40.641 40.800 0.006 0.000 0.959 148 D HN 0.473 nan 8.370 nan 0.000 0.452 149 E N -0.289 119.834 120.200 -0.129 0.000 2.152 149 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 149 E C 1.967 178.461 176.600 -0.177 0.000 0.983 149 E CA 0.308 56.633 56.400 -0.125 0.000 0.818 149 E CB -0.254 29.390 29.700 -0.093 0.000 0.758 149 E HN 0.276 nan 8.360 nan 0.000 0.467 150 M N 0.310 119.726 119.600 -0.306 0.000 2.099 150 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 150 M C 2.105 178.197 176.300 -0.347 0.000 1.067 150 M CA 1.178 56.216 55.300 -0.437 0.000 1.124 150 M CB -0.349 31.752 32.600 -0.831 0.000 1.353 150 M HN -0.088 nan 8.290 nan 0.000 0.410 151 V N 0.437 120.133 119.914 -0.363 0.000 2.332 151 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 151 V C 2.257 178.340 176.094 -0.019 0.000 1.055 151 V CA 1.996 64.207 62.300 -0.148 0.000 1.038 151 V CB -0.910 30.764 31.823 -0.249 0.000 0.651 151 V HN 0.484 nan 8.190 nan 0.000 0.450 152 K N 0.704 121.064 120.400 -0.066 0.000 2.209 152 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 152 K C 2.335 178.940 176.600 0.008 0.000 1.048 152 K CA 1.578 57.851 56.287 -0.023 0.000 0.940 152 K CB -0.291 32.184 32.500 -0.042 0.000 0.729 152 K HN 0.655 nan 8.250 nan 0.000 0.451 153 S N 0.315 116.024 115.700 0.014 0.000 2.453 153 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 153 S C 0.587 175.237 174.600 0.085 0.000 1.005 153 S CA 1.012 59.237 58.200 0.042 0.000 0.949 153 S CB 0.219 63.437 63.200 0.031 0.000 0.774 153 S HN 0.139 nan 8.310 nan 0.000 0.510 154 D N 0.553 121.040 120.400 0.144 0.000 3.250 154 D HA 0.252 4.892 4.640 -0.000 0.000 0.252 154 D C -2.433 173.909 176.300 0.071 0.000 1.342 154 D CA -1.267 52.773 54.000 0.066 0.000 0.807 154 D CB 1.269 42.041 40.800 -0.047 0.000 1.449 154 D HN 0.051 nan 8.370 nan 0.000 0.610 155 P HA -0.068 nan 4.420 nan 0.000 0.220 155 P C 0.819 178.180 177.300 0.103 0.000 1.148 155 P CA 0.744 63.899 63.100 0.091 0.000 0.803 155 P CB 0.671 32.410 31.700 0.066 0.000 0.782 156 D N -0.534 119.906 120.400 0.067 0.000 2.178 156 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 156 D C 2.178 178.575 176.300 0.162 0.000 0.974 156 D CA 0.874 54.931 54.000 0.096 0.000 0.841 156 D CB -0.341 40.484 40.800 0.042 0.000 0.953 156 D HN 0.239 nan 8.370 nan 0.000 0.478 157 R N -0.523 119.965 120.500 -0.020 0.000 2.090 157 R HA -0.042 4.298 4.340 -0.000 0.000 0.219 157 R C 0.631 176.748 176.300 -0.305 0.000 1.100 157 R CA 0.456 56.447 56.100 -0.182 0.000 0.991 157 R CB 0.032 30.009 30.300 -0.537 0.000 0.893 157 R HN 0.085 nan 8.270 nan 0.000 0.443 158 Y N 1.488 121.759 120.300 -0.049 0.000 2.775 158 Y HA 0.046 4.596 4.550 -0.000 0.000 0.349 158 Y C 0.901 176.682 175.900 -0.198 0.000 1.094 158 Y CA -1.139 56.856 58.100 -0.175 0.000 1.467 158 Y CB -0.748 37.661 38.460 -0.085 0.000 1.272 158 Y HN 0.305 nan 8.280 nan 0.000 0.515 159 W N -1.723 119.599 121.300 0.035 0.000 2.525 159 W HA 0.093 4.753 4.660 -0.000 0.000 0.259 159 W C 1.029 177.554 176.519 0.009 0.000 1.253 159 W CA 0.975 58.316 57.345 -0.005 0.000 1.262 159 W CB -0.821 28.655 29.460 0.027 0.000 1.122 159 W HN 0.327 nan 8.180 nan 0.000 0.607 160 G N 0.735 109.259 108.800 -0.459 0.000 2.887 160 G HA2 0.089 4.049 3.960 -0.000 0.000 0.211 160 G HA3 0.089 4.049 3.960 -0.000 0.000 0.211 160 G C 0.023 174.903 174.900 -0.034 0.000 1.152 160 G CA 0.088 45.003 45.100 -0.309 0.000 0.769 160 G HN 0.056 nan 8.290 nan 0.000 0.541 161 T N 1.191 115.621 114.554 -0.207 0.000 2.758 161 T HA 0.596 4.946 4.350 -0.000 0.000 0.285 161 T C -1.320 173.275 174.700 -0.174 0.000 0.981 161 T CA -0.141 61.878 62.100 -0.136 0.000 0.965 161 T CB 1.152 69.777 68.868 -0.405 0.000 0.927 161 T HN 0.036 nan 8.240 nan 0.000 0.448 162 F N 1.770 121.699 119.950 -0.036 0.000 2.520 162 F HA 0.451 4.978 4.527 -0.000 0.000 0.322 162 F C 0.434 176.053 175.800 -0.302 0.000 1.103 162 F CA -1.081 56.848 58.000 -0.117 0.000 0.926 162 F CB 2.120 40.918 39.000 -0.336 0.000 1.154 162 F HN 0.345 nan 8.300 nan 0.000 0.453 163 Q N 2.978 122.576 119.800 -0.336 0.000 2.372 163 Q HA 0.183 4.523 4.340 -0.000 0.000 0.259 163 Q C -0.532 175.457 176.000 -0.018 0.000 0.993 163 Q CA -0.644 54.730 55.803 -0.715 0.000 0.854 163 Q CB 0.673 28.739 28.738 -1.119 0.000 1.231 163 Q HN 0.801 nan 8.270 nan 0.000 0.462 164 Y N 1.778 122.081 120.300 0.005 0.000 2.461 164 Y HA 0.259 4.809 4.550 -0.000 0.000 0.277 164 Y C -0.426 175.468 175.900 -0.009 0.000 1.182 164 Y CA -0.760 57.424 58.100 0.140 0.000 1.276 164 Y CB 0.151 38.724 38.460 0.188 0.000 1.087 164 Y HN 0.404 nan 8.280 nan 0.000 0.519 165 D N -0.457 119.805 120.400 -0.229 0.000 2.497 165 D HA 0.431 5.071 4.640 -0.000 0.000 0.243 165 D C -3.288 172.941 176.300 -0.118 0.000 1.039 165 D CA -2.799 51.111 54.000 -0.148 0.000 1.052 165 D CB 1.664 42.355 40.800 -0.181 0.000 1.344 165 D HN -0.135 nan 8.370 nan 0.000 0.553 166 P HA 0.289 nan 4.420 nan 0.000 0.274 166 P C -2.393 174.845 177.300 -0.103 0.000 1.237 166 P CA -0.963 62.083 63.100 -0.090 0.000 0.793 166 P CB -0.160 31.471 31.700 -0.115 0.000 0.977 167 P HA -0.017 nan 4.420 nan 0.000 0.273 167 P C 0.795 178.074 177.300 -0.035 0.000 1.250 167 P CA 0.032 63.117 63.100 -0.024 0.000 0.793 167 P CB 0.589 32.289 31.700 0.001 0.000 1.011 168 E N 0.583 120.807 120.200 0.039 0.000 2.265 168 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 168 E C 1.069 177.700 176.600 0.051 0.000 0.996 168 E CA 1.652 58.120 56.400 0.113 0.000 0.832 168 E CB -1.653 28.106 29.700 0.099 0.000 0.756 168 E HN 0.329 nan 8.360 nan 0.000 0.491 169 T N 2.271 116.829 114.554 0.006 0.000 2.721 169 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 169 T C 1.763 176.469 174.700 0.010 0.000 1.038 169 T CA 1.298 63.402 62.100 0.006 0.000 1.145 169 T CB -0.129 68.735 68.868 -0.006 0.000 0.858 169 T HN 0.115 nan 8.240 nan 0.000 0.459 170 L N -0.071 121.121 121.223 -0.052 0.000 2.265 170 L HA -0.030 4.310 4.340 -0.000 0.000 0.215 170 L C 2.098 178.938 176.870 -0.051 0.000 1.117 170 L CA 1.526 56.321 54.840 -0.074 0.000 0.782 170 L CB -1.341 40.615 42.059 -0.171 0.000 0.914 170 L HN 0.341 nan 8.230 nan 0.000 0.441 171 Y N 0.237 120.523 120.300 -0.024 0.000 2.256 171 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 171 Y C 2.517 178.495 175.900 0.131 0.000 1.155 171 Y CA 1.454 59.590 58.100 0.061 0.000 1.203 171 Y CB -0.715 37.709 38.460 -0.060 0.000 0.980 171 Y HN 0.165 nan 8.280 nan 0.000 0.530 172 G N -1.247 107.671 108.800 0.196 0.000 2.439 172 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.212 172 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.212 172 G C 2.058 177.053 174.900 0.158 0.000 1.199 172 G CA 0.608 45.795 45.100 0.145 0.000 0.807 172 G HN 0.471 nan 8.290 nan 0.000 0.537 173 G N 0.818 109.694 108.800 0.127 0.000 2.440 173 G HA2 0.043 4.003 3.960 -0.000 0.000 0.218 173 G HA3 0.043 4.003 3.960 -0.000 0.000 0.218 173 G C 1.755 176.721 174.900 0.109 0.000 1.154 173 G CA 1.435 46.601 45.100 0.110 0.000 0.767 173 G HN 0.604 nan 8.290 nan 0.000 0.552 174 G N 0.147 109.075 108.800 0.213 0.000 2.422 174 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 174 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 174 G C 1.567 176.548 174.900 0.134 0.000 1.140 174 G CA 0.786 46.043 45.100 0.262 0.000 0.775 174 G HN 0.352 nan 8.290 nan 0.000 0.545 175 F N 1.369 121.370 119.950 0.085 0.000 2.126 175 F HA -0.001 4.526 4.527 -0.000 0.000 0.299 175 F C 2.368 178.033 175.800 -0.225 0.000 1.096 175 F CA 1.167 59.116 58.000 -0.084 0.000 1.255 175 F CB -0.253 38.584 39.000 -0.272 0.000 0.997 175 F HN 0.052 nan 8.300 nan 0.000 0.479 176 L N 0.061 121.028 121.223 -0.426 0.000 2.046 176 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 176 L C 2.490 178.817 176.870 -0.905 0.000 1.077 176 L CA 1.657 56.011 54.840 -0.811 0.000 0.747 176 L CB -0.748 40.854 42.059 -0.762 0.000 0.896 176 L HN 0.093 nan 8.230 nan 0.000 0.432 177 K N 0.652 120.756 120.400 -0.493 0.000 2.057 177 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 177 K C 2.001 178.381 176.600 -0.368 0.000 1.049 177 K CA 1.603 57.725 56.287 -0.274 0.000 0.931 177 K CB -0.635 31.811 32.500 -0.090 0.000 0.714 177 K HN 0.184 nan 8.250 nan 0.000 0.440 178 F N 0.556 120.098 119.950 -0.680 0.000 2.126 178 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 178 F C 1.721 177.059 175.800 -0.770 0.000 1.096 178 F CA 1.451 58.915 58.000 -0.893 0.000 1.255 178 F CB -0.591 37.401 39.000 -1.681 0.000 0.997 178 F HN 0.120 nan 8.300 nan 0.000 0.479 179 L N 1.196 121.769 121.223 -1.084 0.000 2.046 179 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 179 L C 2.494 179.006 176.870 -0.597 0.000 1.077 179 L CA 2.064 56.278 54.840 -1.043 0.000 0.747 179 L CB -1.166 40.305 42.059 -0.980 0.000 0.896 179 L HN 0.296 nan 8.230 nan 0.000 0.432 180 K N -0.772 119.373 120.400 -0.425 0.000 2.026 180 K HA -0.207 4.112 4.320 -0.000 0.000 0.208 180 K C 1.662 178.141 176.600 -0.201 0.000 1.048 180 K CA 1.930 58.123 56.287 -0.157 0.000 0.929 180 K CB -0.119 32.418 32.500 0.062 0.000 0.713 180 K HN 0.324 nan 8.250 nan 0.000 0.439 181 D N 0.738 120.961 120.400 -0.296 0.000 2.144 181 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 181 D C 1.853 177.984 176.300 -0.281 0.000 0.978 181 D CA 1.443 55.294 54.000 -0.248 0.000 0.833 181 D CB -0.165 40.496 40.800 -0.232 0.000 0.961 181 D HN 0.528 nan 8.370 nan 0.000 0.470 182 I N -1.281 119.005 120.570 -0.474 0.000 2.546 182 I HA -0.066 4.104 4.170 -0.000 0.000 0.255 182 I C 1.689 177.683 176.117 -0.205 0.000 1.163 182 I CA 1.078 62.139 61.300 -0.398 0.000 1.457 182 I CB -0.303 37.266 38.000 -0.718 0.000 1.092 182 I HN -0.146 nan 8.210 nan 0.000 0.434 183 E N 1.653 121.748 120.200 -0.174 0.000 2.047 183 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 183 E C 1.635 178.192 176.600 -0.072 0.000 0.987 183 E CA 1.479 57.840 56.400 -0.065 0.000 0.799 183 E CB -0.091 29.595 29.700 -0.024 0.000 0.752 183 E HN 0.531 nan 8.360 nan 0.000 0.449 184 D N 0.501 120.850 120.400 -0.084 0.000 2.178 184 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 184 D C 1.128 177.395 176.300 -0.055 0.000 0.974 184 D CA 0.817 54.779 54.000 -0.064 0.000 0.841 184 D CB -0.334 40.429 40.800 -0.061 0.000 0.953 184 D HN 0.199 nan 8.370 nan 0.000 0.478 185 N N -0.388 118.274 118.700 -0.063 0.000 2.461 185 N HA 0.067 4.807 4.740 -0.000 0.000 0.188 185 N C 1.114 176.611 175.510 -0.021 0.000 1.134 185 N CA 0.389 53.415 53.050 -0.041 0.000 0.878 185 N CB 0.633 39.095 38.487 -0.042 0.000 0.972 185 N HN 0.146 nan 8.380 nan 0.000 0.456 186 G N 1.424 110.209 108.800 -0.024 0.000 2.179 186 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 186 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 186 G C 0.663 175.581 174.900 0.029 0.000 0.977 186 G CA 0.334 45.428 45.100 -0.009 0.000 0.641 186 G HN 0.434 nan 8.290 nan 0.000 0.533 187 E N -1.442 118.793 120.200 0.059 0.000 2.285 187 E HA 0.273 4.623 4.350 -0.000 0.000 0.194 187 E C 0.332 177.127 176.600 0.326 0.000 0.997 187 E CA 0.412 56.916 56.400 0.173 0.000 0.845 187 E CB 0.306 30.120 29.700 0.190 0.000 0.782 187 E HN 0.491 nan 8.360 nan 0.000 0.491 188 F N 0.265 120.204 119.950 -0.018 0.000 2.557 188 F HA 0.384 4.911 4.527 -0.000 0.000 0.316 188 F C -1.073 174.700 175.800 -0.045 0.000 1.141 188 F CA -1.155 56.818 58.000 -0.045 0.000 0.922 188 F CB 2.190 40.964 39.000 -0.377 0.000 1.194 188 F HN -0.410 nan 8.300 nan 0.000 0.443 189 S N 6.211 121.545 115.700 -0.610 0.000 2.498 189 S HA 0.429 4.899 4.470 -0.000 0.000 0.324 189 S C -0.580 173.492 174.600 -0.881 0.000 1.071 189 S CA -0.891 56.976 58.200 -0.554 0.000 1.113 189 S CB 0.283 63.331 63.200 -0.255 0.000 0.976 189 S HN 0.753 nan 8.310 nan 0.000 0.462 190 R N 4.460 124.488 120.500 -0.787 0.000 2.484 190 R HA 0.236 4.576 4.340 -0.000 0.000 0.293 190 R C -2.080 174.078 176.300 -0.238 0.000 1.023 190 R CA -0.892 54.877 56.100 -0.553 0.000 1.037 190 R CB -0.254 29.959 30.300 -0.146 0.000 0.951 190 R HN 0.284 nan 8.270 nan 0.000 0.418 191 P HA -0.123 nan 4.420 nan 0.000 0.219 191 P C -0.798 176.516 177.300 0.023 0.000 1.150 191 P CA 1.199 64.297 63.100 -0.002 0.000 0.814 191 P CB 0.080 31.833 31.700 0.089 0.000 0.787 192 N N -2.677 116.062 118.700 0.065 0.000 3.439 192 N HA 0.139 4.879 4.740 -0.000 0.000 0.313 192 N C -0.368 175.181 175.510 0.065 0.000 1.598 192 N CA -0.711 52.373 53.050 0.055 0.000 0.830 192 N CB -0.527 38.010 38.487 0.083 0.000 1.849 192 N HN -0.385 nan 8.380 nan 0.000 0.598 193 N N -1.034 117.693 118.700 0.046 0.000 2.251 193 N HA 0.170 4.910 4.740 -0.000 0.000 0.217 193 N C -0.962 174.683 175.510 0.226 0.000 1.124 193 N CA 0.067 53.112 53.050 -0.009 0.000 0.843 193 N CB 0.330 38.769 38.487 -0.079 0.000 1.024 193 N HN 0.407 nan 8.380 nan 0.000 0.501 194 K N 0.863 121.440 120.400 0.295 0.000 2.159 194 K HA 0.458 4.777 4.320 -0.000 0.000 0.266 194 K C -0.607 176.184 176.600 0.319 0.000 0.975 194 K CA -0.452 56.004 56.287 0.281 0.000 0.865 194 K CB 2.393 35.009 32.500 0.193 0.000 1.087 194 K HN 0.012 nan 8.250 nan 0.000 0.446 195 I N 1.401 122.117 120.570 0.243 0.000 2.509 195 I HA 0.473 4.643 4.170 -0.000 0.000 0.293 195 I C -1.295 174.890 176.117 0.113 0.000 1.020 195 I CA -0.585 60.793 61.300 0.130 0.000 1.088 195 I CB 1.510 39.515 38.000 0.008 0.000 1.267 195 I HN 0.728 nan 8.210 nan 0.000 0.430 196 A N 8.290 131.158 122.820 0.080 0.000 2.318 196 A HA 0.796 5.116 4.320 -0.000 0.000 0.324 196 A C -0.949 176.616 177.584 -0.033 0.000 1.170 196 A CA -0.507 51.561 52.037 0.051 0.000 0.810 196 A CB 0.675 19.715 19.000 0.068 0.000 1.198 196 A HN 0.663 nan 8.150 nan 0.000 0.484 197 I N 2.858 123.377 120.570 -0.084 0.000 2.436 197 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 197 I C -0.967 174.928 176.117 -0.369 0.000 1.010 197 I CA -0.205 60.958 61.300 -0.229 0.000 1.098 197 I CB 1.834 39.699 38.000 -0.226 0.000 1.266 197 I HN 0.487 nan 8.210 nan 0.000 0.434 198 I N 5.081 125.456 120.570 -0.324 0.000 2.439 198 I HA 0.376 4.546 4.170 -0.000 0.000 0.285 198 I C -0.147 175.832 176.117 -0.229 0.000 1.021 198 I CA -0.220 60.927 61.300 -0.256 0.000 1.091 198 I CB 2.084 39.979 38.000 -0.174 0.000 1.242 198 I HN 0.488 nan 8.210 nan 0.000 0.439 199 T N 3.837 118.248 114.554 -0.238 0.000 2.907 199 T HA 0.706 5.056 4.350 -0.000 0.000 0.292 199 T C 0.173 174.819 174.700 -0.091 0.000 1.043 199 T CA -0.437 61.574 62.100 -0.149 0.000 1.003 199 T CB 1.626 70.379 68.868 -0.191 0.000 1.084 199 T HN 0.677 nan 8.240 nan 0.000 0.483 200 G N 2.220 110.984 108.800 -0.060 0.000 2.588 200 G HA2 0.484 4.444 3.960 -0.000 0.000 0.281 200 G HA3 0.484 4.444 3.960 -0.000 0.000 0.281 200 G C -1.570 173.291 174.900 -0.064 0.000 1.236 200 G CA -1.081 43.919 45.100 -0.167 0.000 0.969 200 G HN 0.587 nan 8.290 nan 0.000 0.504 201 P HA 0.102 nan 4.420 nan 0.000 0.235 201 P C 1.086 178.407 177.300 0.034 0.000 1.177 201 P CA 0.456 63.548 63.100 -0.014 0.000 0.785 201 P CB 0.258 31.936 31.700 -0.037 0.000 0.885 202 G N 0.685 109.523 108.800 0.064 0.000 2.606 202 G HA2 0.128 4.088 3.960 -0.000 0.000 0.252 202 G HA3 0.128 4.088 3.960 -0.000 0.000 0.252 202 G C 0.924 175.900 174.900 0.126 0.000 1.206 202 G CA -0.554 44.611 45.100 0.108 0.000 0.861 202 G HN 0.020 nan 8.290 nan 0.000 0.561 203 I N 0.800 121.438 120.570 0.113 0.000 2.226 203 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 203 I C 2.056 178.248 176.117 0.125 0.000 1.100 203 I CA 1.682 63.040 61.300 0.097 0.000 1.374 203 I CB -0.440 37.602 38.000 0.069 0.000 1.057 203 I HN 0.738 nan 8.210 nan 0.000 0.413 204 Y N 1.582 121.886 120.300 0.007 0.000 2.097 204 Y HA -0.276 4.274 4.550 -0.000 0.000 0.282 204 Y C 2.801 178.703 175.900 0.003 0.000 1.152 204 Y CA 2.492 60.571 58.100 -0.035 0.000 1.136 204 Y CB -0.522 37.850 38.460 -0.146 0.000 0.975 204 Y HN 0.136 nan 8.280 nan 0.000 0.498 205 S N -0.487 115.323 115.700 0.183 0.000 2.382 205 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 205 S C 2.049 176.652 174.600 0.004 0.000 1.027 205 S CA 1.338 59.576 58.200 0.063 0.000 0.991 205 S CB -0.589 62.738 63.200 0.211 0.000 0.823 205 S HN 0.351 nan 8.310 nan 0.000 0.469 206 V N 2.740 122.691 119.914 0.062 0.000 2.358 206 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 206 V C 2.129 178.270 176.094 0.079 0.000 1.047 206 V CA 1.467 63.824 62.300 0.095 0.000 1.035 206 V CB -0.751 31.135 31.823 0.105 0.000 0.658 206 V HN 0.394 nan 8.190 nan 0.000 0.452 207 N N 0.257 118.975 118.700 0.030 0.000 2.120 207 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 207 N C 1.721 177.229 175.510 -0.004 0.000 1.024 207 N CA 1.504 54.562 53.050 0.014 0.000 0.852 207 N CB -0.320 38.166 38.487 -0.000 0.000 1.003 207 N HN 0.444 nan 8.380 nan 0.000 0.424 208 I N 0.694 121.218 120.570 -0.076 0.000 2.202 208 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 208 I C 2.273 178.388 176.117 -0.003 0.000 1.091 208 I CA 1.034 62.290 61.300 -0.073 0.000 1.368 208 I CB -0.356 37.518 38.000 -0.211 0.000 1.058 208 I HN 0.056 nan 8.210 nan 0.000 0.410 209 A N 0.946 123.773 122.820 0.012 0.000 1.902 209 A HA -0.211 4.108 4.320 -0.000 0.000 0.217 209 A C 2.082 179.826 177.584 0.267 0.000 1.181 209 A CA 1.893 53.975 52.037 0.075 0.000 0.623 209 A CB -0.657 18.335 19.000 -0.013 0.000 0.818 209 A HN 0.418 nan 8.150 nan 0.000 0.443 210 N N 0.169 119.016 118.700 0.245 0.000 2.270 210 N HA -0.043 4.697 4.740 -0.000 0.000 0.181 210 N C 1.868 177.442 175.510 0.107 0.000 1.016 210 N CA 1.249 54.401 53.050 0.172 0.000 0.870 210 N CB -0.442 38.093 38.487 0.081 0.000 0.979 210 N HN 0.468 nan 8.380 nan 0.000 0.431 211 A N 1.216 124.088 122.820 0.087 0.000 1.908 211 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 211 A C 2.278 179.921 177.584 0.099 0.000 1.181 211 A CA 0.941 53.024 52.037 0.077 0.000 0.627 211 A CB -0.548 18.491 19.000 0.064 0.000 0.818 211 A HN 0.205 nan 8.150 nan 0.000 0.445 212 I N -1.366 119.269 120.570 0.108 0.000 2.233 212 I HA -0.194 3.975 4.170 -0.000 0.000 0.243 212 I C 2.714 178.914 176.117 0.138 0.000 1.093 212 I CA 1.309 62.679 61.300 0.117 0.000 1.380 212 I CB -0.375 37.676 38.000 0.085 0.000 1.067 212 I HN 0.329 nan 8.210 nan 0.000 0.413 213 R N 1.173 121.776 120.500 0.173 0.000 2.083 213 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 213 R C 1.715 178.083 176.300 0.113 0.000 1.137 213 R CA 2.250 58.454 56.100 0.172 0.000 0.951 213 R CB -0.326 30.085 30.300 0.185 0.000 0.851 213 R HN 0.314 nan 8.270 nan 0.000 0.434 214 D N -1.081 119.372 120.400 0.089 0.000 2.144 214 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 214 D C 1.598 177.958 176.300 0.100 0.000 0.978 214 D CA 1.483 55.525 54.000 0.070 0.000 0.833 214 D CB -0.361 40.469 40.800 0.050 0.000 0.961 214 D HN 0.499 nan 8.370 nan 0.000 0.470 215 G N 0.114 108.994 108.800 0.133 0.000 2.777 215 G HA2 0.117 4.077 3.960 -0.000 0.000 0.211 215 G HA3 0.117 4.077 3.960 -0.000 0.000 0.211 215 G C 1.612 176.677 174.900 0.274 0.000 1.149 215 G CA 0.606 45.822 45.100 0.194 0.000 0.785 215 G HN 0.320 nan 8.290 nan 0.000 0.536 216 A N 1.266 124.219 122.820 0.223 0.000 1.908 216 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 216 A C 2.669 180.441 177.584 0.313 0.000 1.181 216 A CA 2.157 54.357 52.037 0.272 0.000 0.627 216 A CB -1.055 18.077 19.000 0.220 0.000 0.818 216 A HN 0.475 nan 8.150 nan 0.000 0.445 217 G N 0.381 109.304 108.800 0.205 0.000 2.476 217 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 217 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 217 G C 1.410 176.369 174.900 0.098 0.000 1.164 217 G CA 1.280 46.462 45.100 0.136 0.000 0.768 217 G HN 0.847 nan 8.290 nan 0.000 0.560 218 E N -0.787 119.458 120.200 0.075 0.000 2.338 218 E HA -0.085 4.265 4.350 -0.000 0.000 0.197 218 E C 1.421 177.906 176.600 -0.193 0.000 1.007 218 E CA 0.583 56.938 56.400 -0.076 0.000 0.849 218 E CB -0.343 29.270 29.700 -0.145 0.000 0.774 218 E HN 0.597 nan 8.360 nan 0.000 0.506 219 Y N 0.081 120.420 120.300 0.066 0.000 2.457 219 Y HA 0.326 4.876 4.550 -0.000 0.000 0.263 219 Y C 1.432 177.337 175.900 0.009 0.000 1.164 219 Y CA 0.268 58.412 58.100 0.073 0.000 1.274 219 Y CB 1.188 39.745 38.460 0.163 0.000 1.097 219 Y HN 0.224 nan 8.280 nan 0.000 0.523 220 G N -0.472 108.384 108.800 0.094 0.000 2.137 220 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.237 220 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.237 220 G C -0.486 174.319 174.900 -0.158 0.000 1.002 220 G CA -0.402 44.665 45.100 -0.055 0.000 0.702 220 G HN 0.364 nan 8.290 nan 0.000 0.515 221 Y N 0.844 121.208 120.300 0.106 0.000 2.360 221 Y HA 0.518 5.068 4.550 -0.000 0.000 0.337 221 Y C 0.274 176.230 175.900 0.094 0.000 1.039 221 Y CA -0.833 57.327 58.100 0.101 0.000 1.109 221 Y CB 1.407 39.936 38.460 0.115 0.000 1.201 221 Y HN 0.087 nan 8.280 nan 0.000 0.458 222 D N 2.097 122.642 120.400 0.241 0.000 2.168 222 D HA 0.246 4.886 4.640 -0.000 0.000 0.246 222 D C -0.746 175.672 176.300 0.197 0.000 1.050 222 D CA -0.431 53.676 54.000 0.177 0.000 0.857 222 D CB 2.379 43.251 40.800 0.121 0.000 1.169 222 D HN 0.161 nan 8.370 nan 0.000 0.453 223 V N 2.554 122.568 119.914 0.168 0.000 2.397 223 V HA -0.021 4.099 4.120 -0.000 0.000 0.262 223 V C 1.712 177.896 176.094 0.149 0.000 1.047 223 V CA 0.144 62.544 62.300 0.167 0.000 1.003 223 V CB 0.468 32.399 31.823 0.179 0.000 1.037 223 V HN 0.644 nan 8.190 nan 0.000 0.480 224 S N 4.772 120.561 115.700 0.147 0.000 2.461 224 S HA 0.160 4.630 4.470 -0.000 0.000 0.228 224 S C 0.180 174.855 174.600 0.126 0.000 1.005 224 S CA 0.186 58.464 58.200 0.129 0.000 0.942 224 S CB 0.059 63.338 63.200 0.131 0.000 0.776 224 S HN 0.517 nan 8.310 nan 0.000 0.514 225 L N -0.310 120.995 121.223 0.136 0.000 2.565 225 L HA 0.665 5.005 4.340 -0.000 0.000 0.261 225 L C -2.067 174.903 176.870 0.167 0.000 0.932 225 L CA -0.812 54.110 54.840 0.136 0.000 0.878 225 L CB 2.037 44.158 42.059 0.103 0.000 1.333 225 L HN 0.216 nan 8.230 nan 0.000 0.409 226 F N 3.909 123.887 119.950 0.046 0.000 2.496 226 F HA 0.658 5.185 4.527 -0.000 0.000 0.341 226 F C -0.655 175.166 175.800 0.034 0.000 1.134 226 F CA -0.165 57.856 58.000 0.035 0.000 0.968 226 F CB 1.271 40.288 39.000 0.030 0.000 1.205 226 F HN 0.650 nan 8.300 nan 0.000 0.436 227 E N 3.822 123.917 120.200 -0.174 0.000 2.224 227 E HA 0.440 4.790 4.350 -0.000 0.000 0.265 227 E C -1.442 175.090 176.600 -0.113 0.000 0.878 227 E CA -0.557 55.821 56.400 -0.037 0.000 0.759 227 E CB 1.820 31.520 29.700 -0.000 0.000 1.164 227 E HN 0.497 nan 8.360 nan 0.000 0.414 228 T N 3.562 118.117 114.554 0.002 0.000 2.771 228 T HA 0.483 4.833 4.350 -0.000 0.000 0.281 228 T C -0.508 174.165 174.700 -0.046 0.000 0.982 228 T CA -0.649 61.439 62.100 -0.019 0.000 0.978 228 T CB 0.885 69.787 68.868 0.058 0.000 0.930 228 T HN 0.403 nan 8.240 nan 0.000 0.447 229 V N 0.641 120.492 119.914 -0.105 0.000 2.769 229 V HA 0.988 5.107 4.120 -0.000 0.000 0.312 229 V C 0.165 176.120 176.094 -0.231 0.000 1.058 229 V CA -1.522 60.676 62.300 -0.171 0.000 0.952 229 V CB 1.221 32.898 31.823 -0.244 0.000 1.019 229 V HN 0.987 nan 8.190 nan 0.000 0.445 230 A N 4.176 126.858 122.820 -0.229 0.000 2.371 230 A HA 0.818 5.138 4.320 -0.000 0.000 0.257 230 A C -0.046 177.343 177.584 -0.325 0.000 1.089 230 A CA -0.365 51.539 52.037 -0.222 0.000 0.794 230 A CB 0.095 19.000 19.000 -0.158 0.000 1.029 230 A HN 1.633 nan 8.150 nan 0.000 0.488 231 I N -0.284 120.106 120.570 -0.300 0.000 2.785 231 I HA 0.697 4.867 4.170 -0.000 0.000 0.302 231 I C -2.353 173.688 176.117 -0.126 0.000 1.069 231 I CA -2.301 58.791 61.300 -0.348 0.000 1.045 231 I CB 1.827 39.457 38.000 -0.617 0.000 1.236 231 I HN 0.467 nan 8.210 nan 0.000 0.429 232 P HA 0.227 nan 4.420 nan 0.000 0.272 232 P C -0.556 176.650 177.300 -0.158 0.000 1.230 232 P CA -0.303 62.798 63.100 0.002 0.000 0.788 232 P CB 1.264 33.061 31.700 0.162 0.000 0.949 233 V N 1.637 121.411 119.914 -0.233 0.000 2.461 233 V HA 0.083 4.203 4.120 -0.000 0.000 0.275 233 V C 1.689 177.618 176.094 -0.275 0.000 1.047 233 V CA 0.497 62.525 62.300 -0.455 0.000 0.955 233 V CB 0.722 31.932 31.823 -1.022 0.000 0.988 233 V HN 0.835 nan 8.190 nan 0.000 0.471 234 S N 1.682 117.237 115.700 -0.242 0.000 2.492 234 S HA 0.129 4.599 4.470 -0.000 0.000 0.218 234 S C 0.319 174.845 174.600 -0.123 0.000 1.016 234 S CA 0.207 58.329 58.200 -0.131 0.000 0.916 234 S CB 0.191 63.337 63.200 -0.090 0.000 0.791 234 S HN 0.775 nan 8.310 nan 0.000 0.513 235 D N -0.909 119.359 120.400 -0.219 0.000 2.861 235 D HA 0.293 4.933 4.640 -0.000 0.000 0.216 235 D C -1.418 174.787 176.300 -0.160 0.000 1.323 235 D CA -0.509 53.428 54.000 -0.105 0.000 0.917 235 D CB 0.531 41.304 40.800 -0.046 0.000 1.582 235 D HN 0.172 nan 8.370 nan 0.000 0.576 236 W N 2.534 123.870 121.300 0.060 0.000 3.353 236 W HA 0.291 4.951 4.660 -0.000 0.000 0.304 236 W C 2.015 178.573 176.519 0.064 0.000 1.273 236 W CA -0.097 57.306 57.345 0.097 0.000 1.773 236 W CB 0.503 30.080 29.460 0.194 0.000 1.095 236 W HN 0.622 nan 8.180 nan 0.000 0.676 237 G N 2.248 111.162 108.800 0.190 0.000 2.529 237 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 237 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 237 G C -0.592 174.377 174.900 0.116 0.000 1.177 237 G CA 1.260 46.433 45.100 0.122 0.000 0.773 237 G HN 0.130 nan 8.290 nan 0.000 0.573 238 P HA -0.040 nan 4.420 nan 0.000 0.215 238 P C 2.077 179.452 177.300 0.125 0.000 1.153 238 P CA 1.796 64.947 63.100 0.085 0.000 0.853 238 P CB -0.277 31.455 31.700 0.053 0.000 0.788 239 T N -0.217 114.452 114.554 0.192 0.000 2.737 239 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 239 T C 1.793 176.628 174.700 0.226 0.000 1.038 239 T CA 1.037 63.280 62.100 0.238 0.000 1.144 239 T CB -0.959 68.142 68.868 0.388 0.000 0.866 239 T HN 0.033 nan 8.240 nan 0.000 0.434 240 L N 0.772 122.137 121.223 0.236 0.000 2.079 240 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 240 L C 2.999 179.936 176.870 0.111 0.000 1.081 240 L CA 1.246 56.185 54.840 0.165 0.000 0.752 240 L CB -0.634 41.486 42.059 0.102 0.000 0.896 240 L HN 0.255 nan 8.230 nan 0.000 0.433 241 A N 0.061 122.938 122.820 0.096 0.000 1.933 241 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 241 A C 2.310 179.941 177.584 0.078 0.000 1.175 241 A CA 1.684 53.763 52.037 0.070 0.000 0.628 241 A CB -0.309 18.726 19.000 0.058 0.000 0.814 241 A HN 0.351 nan 8.150 nan 0.000 0.444 242 K N -0.340 120.117 120.400 0.096 0.000 2.025 242 K HA -0.029 4.290 4.320 -0.000 0.000 0.207 242 K C 1.870 178.534 176.600 0.107 0.000 1.049 242 K CA 1.357 57.701 56.287 0.096 0.000 0.933 242 K CB -0.434 32.127 32.500 0.101 0.000 0.714 242 K HN 0.450 nan 8.250 nan 0.000 0.438 243 L N 0.685 121.988 121.223 0.133 0.000 2.012 243 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 243 L C 2.523 179.469 176.870 0.127 0.000 1.073 243 L CA 1.473 56.405 54.840 0.153 0.000 0.748 243 L CB -0.357 41.831 42.059 0.215 0.000 0.891 243 L HN 0.132 nan 8.230 nan 0.000 0.431 244 R N -0.331 120.226 120.500 0.095 0.000 2.115 244 R HA -0.040 4.300 4.340 -0.000 0.000 0.226 244 R C 2.344 178.679 176.300 0.058 0.000 1.100 244 R CA 1.000 57.136 56.100 0.059 0.000 0.980 244 R CB -0.391 29.922 30.300 0.022 0.000 0.875 244 R HN 0.333 nan 8.270 nan 0.000 0.445 245 A N 0.462 123.320 122.820 0.062 0.000 2.121 245 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 245 A C 0.550 178.174 177.584 0.066 0.000 1.154 245 A CA 1.233 53.305 52.037 0.057 0.000 0.679 245 A CB 0.193 19.226 19.000 0.056 0.000 0.795 245 A HN 0.166 nan 8.150 nan 0.000 0.458 246 D N -1.413 119.036 120.400 0.082 0.000 2.978 246 D HA 0.250 4.890 4.640 -0.000 0.000 0.268 246 D C -3.129 173.238 176.300 0.113 0.000 1.252 246 D CA -1.759 52.295 54.000 0.090 0.000 0.771 246 D CB 0.467 41.320 40.800 0.089 0.000 1.361 246 D HN -0.051 nan 8.370 nan 0.000 0.558 247 P HA 0.121 nan 4.420 nan 0.000 0.257 247 P C -2.454 174.948 177.300 0.171 0.000 1.189 247 P CA -0.616 62.573 63.100 0.149 0.000 0.780 247 P CB 0.141 31.922 31.700 0.134 0.000 0.772 248 P HA 0.146 nan 4.420 nan 0.000 0.278 248 P C 0.262 177.719 177.300 0.260 0.000 1.258 248 P CA -0.438 62.788 63.100 0.210 0.000 0.811 248 P CB 1.120 32.935 31.700 0.191 0.000 1.063 249 A N 1.350 124.345 122.820 0.292 0.000 1.969 249 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 249 A C 0.828 178.659 177.584 0.412 0.000 1.169 249 A CA 1.398 53.663 52.037 0.380 0.000 0.635 249 A CB -0.466 18.805 19.000 0.452 0.000 0.810 249 A HN 0.411 nan 8.150 nan 0.000 0.445 250 V N 0.212 120.298 119.914 0.288 0.000 2.686 250 V HA 0.415 4.535 4.120 -0.000 0.000 0.306 250 V C -1.044 175.132 176.094 0.136 0.000 1.065 250 V CA -0.398 62.020 62.300 0.195 0.000 0.894 250 V CB 1.821 33.686 31.823 0.069 0.000 1.004 250 V HN 0.308 nan 8.190 nan 0.000 0.424 251 I N 4.511 125.146 120.570 0.108 0.000 2.389 251 I HA 0.546 4.715 4.170 -0.000 0.000 0.288 251 I C -0.725 175.336 176.117 -0.093 0.000 0.999 251 I CA -0.855 60.445 61.300 0.000 0.000 1.129 251 I CB 2.049 40.028 38.000 -0.035 0.000 1.288 251 I HN 0.268 nan 8.210 nan 0.000 0.444 252 V N 7.244 127.056 119.914 -0.170 0.000 2.384 252 V HA 0.369 4.489 4.120 -0.000 0.000 0.287 252 V C -0.139 175.785 176.094 -0.284 0.000 1.020 252 V CA -0.668 61.487 62.300 -0.241 0.000 0.850 252 V CB 2.015 33.630 31.823 -0.345 0.000 0.987 252 V HN 0.392 nan 8.190 nan 0.000 0.436 253 V N 4.436 124.150 119.914 -0.334 0.000 2.334 253 V HA 0.267 4.386 4.120 -0.000 0.000 0.281 253 V C 1.136 177.080 176.094 -0.249 0.000 1.016 253 V CA 0.164 62.233 62.300 -0.386 0.000 0.832 253 V CB 1.351 32.782 31.823 -0.653 0.000 0.999 253 V HN 1.034 nan 8.190 nan 0.000 0.439 254 T N 0.019 114.478 114.554 -0.158 0.000 3.065 254 T HA 0.021 4.371 4.350 -0.000 0.000 0.252 254 T C 0.776 175.513 174.700 0.062 0.000 1.099 254 T CA 0.182 62.236 62.100 -0.078 0.000 1.063 254 T CB -0.270 68.535 68.868 -0.104 0.000 0.948 254 T HN 0.618 nan 8.240 nan 0.000 0.506 255 H N 1.504 120.530 119.070 -0.072 0.000 2.964 255 H HA 0.259 4.815 4.556 -0.000 0.000 0.328 255 H C 0.409 175.677 175.328 -0.101 0.000 1.030 255 H CA -1.199 54.775 56.048 -0.123 0.000 1.445 255 H CB 0.140 29.814 29.762 -0.147 0.000 1.449 255 H HN 0.434 nan 8.280 nan 0.000 0.581 256 F N 2.146 121.755 119.950 -0.568 0.000 2.706 256 F HA 0.302 4.829 4.527 -0.000 0.000 0.313 256 F C -0.747 174.979 175.800 -0.124 0.000 1.096 256 F CA -1.051 56.806 58.000 -0.239 0.000 1.219 256 F CB -0.411 38.612 39.000 0.039 0.000 1.051 256 F HN 0.207 nan 8.300 nan 0.000 0.568 257 Y N 4.369 124.169 120.300 -0.832 0.000 2.544 257 Y HA 0.222 4.772 4.550 -0.000 0.000 0.330 257 Y C -1.261 174.548 175.900 -0.153 0.000 1.136 257 Y CA -3.456 54.426 58.100 -0.363 0.000 1.417 257 Y CB -0.112 38.162 38.460 -0.311 0.000 1.229 257 Y HN -0.054 nan 8.280 nan 0.000 0.532 258 P HA -0.167 nan 4.420 nan 0.000 0.217 258 P C 0.635 178.054 177.300 0.198 0.000 1.150 258 P CA 1.507 64.665 63.100 0.096 0.000 0.832 258 P CB 0.481 32.211 31.700 0.050 0.000 0.787 259 Q N 0.245 120.138 119.800 0.155 0.000 2.046 259 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 259 Q C 1.961 178.100 176.000 0.230 0.000 0.975 259 Q CA 1.655 57.550 55.803 0.154 0.000 0.836 259 Q CB -1.068 27.729 28.738 0.098 0.000 0.896 259 Q HN 0.247 nan 8.270 nan 0.000 0.428 260 D N 0.424 120.999 120.400 0.291 0.000 2.144 260 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 260 D C 1.837 178.437 176.300 0.500 0.000 0.984 260 D CA 1.049 55.321 54.000 0.453 0.000 0.834 260 D CB -0.151 40.963 40.800 0.523 0.000 0.955 260 D HN 0.340 nan 8.370 nan 0.000 0.465 261 Q N 0.061 120.021 119.800 0.267 0.000 2.124 261 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 261 Q C 2.182 178.417 176.000 0.392 0.000 0.977 261 Q CA 1.311 57.210 55.803 0.159 0.000 0.850 261 Q CB -0.090 28.602 28.738 -0.076 0.000 0.901 261 Q HN 0.251 nan 8.270 nan 0.000 0.429 262 A N 0.915 123.988 122.820 0.420 0.000 1.898 262 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 262 A C 2.054 179.704 177.584 0.110 0.000 1.181 262 A CA 1.078 53.195 52.037 0.133 0.000 0.620 262 A CB -0.598 18.356 19.000 -0.076 0.000 0.819 262 A HN 0.363 nan 8.150 nan 0.000 0.442 263 L N -1.314 120.034 121.223 0.208 0.000 2.042 263 L HA -0.126 4.213 4.340 -0.000 0.000 0.210 263 L C 2.193 179.194 176.870 0.217 0.000 1.076 263 L CA 2.410 57.393 54.840 0.238 0.000 0.749 263 L CB -0.727 41.544 42.059 0.353 0.000 0.893 263 L HN 0.423 nan 8.230 nan 0.000 0.432 264 F N -0.465 119.452 119.950 -0.056 0.000 2.091 264 F HA -0.304 4.223 4.527 -0.000 0.000 0.299 264 F C 2.223 177.866 175.800 -0.263 0.000 1.103 264 F CA 2.076 59.717 58.000 -0.598 0.000 1.228 264 F CB -0.209 38.040 39.000 -1.253 0.000 0.984 264 F HN 0.089 nan 8.300 nan 0.000 0.477 265 M N 0.426 119.981 119.600 -0.075 0.000 2.175 265 M HA -0.175 4.305 4.480 -0.000 0.000 0.264 265 M C 1.818 178.043 176.300 -0.124 0.000 1.063 265 M CA 1.231 56.457 55.300 -0.123 0.000 1.119 265 M CB -1.545 31.080 32.600 0.041 0.000 1.377 265 M HN 0.205 nan 8.290 nan 0.000 0.415 266 N N 0.427 119.077 118.700 -0.083 0.000 2.244 266 N HA -0.135 4.604 4.740 -0.000 0.000 0.183 266 N C 1.726 177.189 175.510 -0.077 0.000 1.016 266 N CA 1.096 54.106 53.050 -0.065 0.000 0.866 266 N CB -0.241 38.225 38.487 -0.035 0.000 0.980 266 N HN 0.537 nan 8.380 nan 0.000 0.430 267 Q N -0.796 118.947 119.800 -0.095 0.000 2.137 267 Q HA 0.021 4.361 4.340 -0.000 0.000 0.198 267 Q C 1.639 177.532 176.000 -0.178 0.000 0.960 267 Q CA 0.488 56.233 55.803 -0.096 0.000 0.847 267 Q CB -0.148 28.583 28.738 -0.013 0.000 0.915 267 Q HN 0.293 nan 8.270 nan 0.000 0.448 268 F N 1.135 120.767 119.950 -0.529 0.000 2.095 268 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 268 F C 1.835 177.417 175.800 -0.363 0.000 1.104 268 F CA 1.214 58.862 58.000 -0.587 0.000 1.232 268 F CB 0.071 38.511 39.000 -0.935 0.000 0.987 268 F HN 0.029 nan 8.300 nan 0.000 0.475 269 M N 0.594 120.049 119.600 -0.242 0.000 2.659 269 M HA -0.042 4.438 4.480 -0.000 0.000 0.243 269 M C 2.049 178.235 176.300 -0.189 0.000 1.111 269 M CA 1.320 56.478 55.300 -0.237 0.000 1.070 269 M CB -1.809 30.742 32.600 -0.082 0.000 1.525 269 M HN 0.364 nan 8.290 nan 0.000 0.517 270 T N -2.645 111.800 114.554 -0.181 0.000 3.035 270 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 270 T C 0.379 174.987 174.700 -0.153 0.000 1.109 270 T CA 0.961 62.983 62.100 -0.130 0.000 1.119 270 T CB 0.011 68.822 68.868 -0.094 0.000 0.900 270 T HN 0.262 nan 8.240 nan 0.000 0.503 271 D N 1.243 121.492 120.400 -0.251 0.000 3.117 271 D HA 0.239 4.879 4.640 -0.000 0.000 0.241 271 D C -3.156 172.880 176.300 -0.440 0.000 1.385 271 D CA -1.262 52.591 54.000 -0.244 0.000 0.855 271 D CB 1.090 41.795 40.800 -0.158 0.000 1.498 271 D HN 0.103 nan 8.370 nan 0.000 0.584 272 P HA 0.211 nan 4.420 nan 0.000 0.279 272 P C 0.219 177.235 177.300 -0.474 0.000 1.239 272 P CA -0.219 62.226 63.100 -1.092 0.000 0.789 272 P CB 0.995 32.221 31.700 -0.789 0.000 0.933 273 T N -0.931 113.405 114.554 -0.363 0.000 2.868 273 T HA 0.099 4.448 4.350 -0.000 0.000 0.292 273 T C 0.617 175.529 174.700 0.353 0.000 1.028 273 T CA -0.773 61.392 62.100 0.108 0.000 1.059 273 T CB 0.083 69.095 68.868 0.240 0.000 0.991 273 T HN 0.420 nan 8.240 nan 0.000 0.531 274 N N 1.718 120.606 118.700 0.314 0.000 2.819 274 N HA 0.137 4.877 4.740 -0.000 0.000 0.284 274 N C -0.976 174.792 175.510 0.430 0.000 1.196 274 N CA -0.352 52.915 53.050 0.360 0.000 1.114 274 N CB -0.138 38.483 38.487 0.223 0.000 1.437 274 N HN 0.535 nan 8.380 nan 0.000 0.518 275 S N 2.141 118.218 115.700 0.628 0.000 2.548 275 S HA 0.248 4.718 4.470 -0.000 0.000 0.276 275 S C -0.389 174.626 174.600 0.692 0.000 1.129 275 S CA -0.732 57.820 58.200 0.587 0.000 0.931 275 S CB 2.194 65.694 63.200 0.500 0.000 1.068 275 S HN 0.430 nan 8.310 nan 0.000 0.480 276 L N 3.444 124.961 121.223 0.491 0.000 2.455 276 L HA 0.492 4.832 4.340 -0.000 0.000 0.272 276 L C -1.141 175.962 176.870 0.387 0.000 1.174 276 L CA -0.044 55.018 54.840 0.369 0.000 0.869 276 L CB 0.394 42.383 42.059 -0.116 0.000 1.130 276 L HN 0.452 nan 8.230 nan 0.000 0.474 277 V N 5.758 125.963 119.914 0.484 0.000 2.448 277 V HA 0.299 4.419 4.120 -0.000 0.000 0.295 277 V C -0.935 175.319 176.094 0.267 0.000 1.025 277 V CA -0.500 61.967 62.300 0.279 0.000 0.859 277 V CB 1.395 33.321 31.823 0.171 0.000 0.988 277 V HN 0.647 nan 8.190 nan 0.000 0.431 278 Y N 5.856 126.141 120.300 -0.026 0.000 2.341 278 Y HA 0.740 5.289 4.550 -0.000 0.000 0.338 278 Y C -1.010 174.742 175.900 -0.247 0.000 0.965 278 Y CA -0.869 57.172 58.100 -0.098 0.000 1.108 278 Y CB 1.508 39.810 38.460 -0.263 0.000 1.180 278 Y HN 0.520 nan 8.280 nan 0.000 0.458 279 L N 6.160 126.881 121.223 -0.837 0.000 2.325 279 L HA 0.376 4.716 4.340 -0.000 0.000 0.281 279 L C -0.763 175.551 176.870 -0.926 0.000 1.004 279 L CA -1.147 53.239 54.840 -0.756 0.000 0.823 279 L CB 1.855 43.525 42.059 -0.647 0.000 1.236 279 L HN 0.590 nan 8.230 nan 0.000 0.415 280 Q N 2.586 122.013 119.800 -0.622 0.000 2.293 280 Q HA 0.060 4.400 4.340 -0.000 0.000 0.263 280 Q C 0.316 176.209 176.000 -0.177 0.000 1.002 280 Q CA 0.502 56.073 55.803 -0.387 0.000 0.910 280 Q CB 0.184 28.828 28.738 -0.157 0.000 1.185 280 Q HN 0.457 nan 8.270 nan 0.000 0.401 281 Y N 2.568 122.662 120.300 -0.343 0.000 2.742 281 Y HA -0.459 4.091 4.550 -0.000 0.000 0.487 281 Y C 1.228 176.945 175.900 -0.305 0.000 1.079 281 Y CA 3.133 61.075 58.100 -0.263 0.000 2.996 281 Y CB -1.461 36.887 38.460 -0.186 0.000 0.922 281 Y HN 0.699 nan 8.280 nan 0.000 0.563 282 G N -0.040 108.530 108.800 -0.382 0.000 2.442 282 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.219 282 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.219 282 G C 1.619 176.109 174.900 -0.684 0.000 1.141 282 G CA 1.503 46.318 45.100 -0.475 0.000 0.763 282 G HN 1.279 nan 8.290 nan 0.000 0.554 283 A N 1.044 123.296 122.820 -0.946 0.000 2.172 283 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 283 A C 2.554 179.446 177.584 -1.155 0.000 1.154 283 A CA 1.951 53.223 52.037 -1.275 0.000 0.701 283 A CB -0.464 17.798 19.000 -1.229 0.000 0.789 283 A HN 0.723 nan 8.150 nan 0.000 0.465 284 S N -0.885 114.031 115.700 -1.307 0.000 2.561 284 S HA 0.223 4.693 4.470 -0.000 0.000 0.225 284 S C 0.458 174.694 174.600 -0.607 0.000 0.977 284 S CA -0.036 57.385 58.200 -1.299 0.000 0.926 284 S CB -0.509 62.187 63.200 -0.842 0.000 0.769 284 S HN 0.371 nan 8.310 nan 0.000 0.533 285 L N 0.675 121.619 121.223 -0.465 0.000 2.325 285 L HA 0.623 4.963 4.340 -0.000 0.000 0.278 285 L C 1.518 178.327 176.870 -0.101 0.000 1.023 285 L CA -0.453 54.238 54.840 -0.248 0.000 0.811 285 L CB 1.285 43.192 42.059 -0.253 0.000 1.249 285 L HN 0.126 nan 8.230 nan 0.000 0.431 286 A N 2.414 125.193 122.820 -0.068 0.000 1.948 286 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 286 A C 2.305 179.873 177.584 -0.028 0.000 1.177 286 A CA 2.189 54.203 52.037 -0.038 0.000 0.636 286 A CB -0.599 18.381 19.000 -0.033 0.000 0.815 286 A HN 0.933 nan 8.150 nan 0.000 0.449 287 A N -1.184 121.624 122.820 -0.021 0.000 1.908 287 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 287 A C 2.039 179.626 177.584 0.004 0.000 1.181 287 A CA 1.728 53.759 52.037 -0.011 0.000 0.627 287 A CB -0.728 18.270 19.000 -0.002 0.000 0.818 287 A HN 0.799 nan 8.150 nan 0.000 0.445 288 F N 0.556 120.440 119.950 -0.110 0.000 2.102 288 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 288 F C 2.356 178.109 175.800 -0.080 0.000 1.105 288 F CA 1.986 59.924 58.000 -0.104 0.000 1.239 288 F CB -0.268 38.632 39.000 -0.166 0.000 0.991 288 F HN 0.109 nan 8.300 nan 0.000 0.474 289 R N 0.118 120.520 120.500 -0.164 0.000 2.115 289 R HA -0.128 4.212 4.340 -0.000 0.000 0.230 289 R C 1.834 178.003 176.300 -0.219 0.000 1.111 289 R CA 1.400 57.357 56.100 -0.237 0.000 0.976 289 R CB -0.485 29.776 30.300 -0.066 0.000 0.870 289 R HN 0.317 nan 8.270 nan 0.000 0.445 290 D N 0.557 120.868 120.400 -0.148 0.000 2.117 290 D HA -0.121 4.518 4.640 -0.000 0.000 0.197 290 D C 1.851 178.071 176.300 -0.133 0.000 0.987 290 D CA 1.195 55.128 54.000 -0.111 0.000 0.829 290 D CB -0.037 40.720 40.800 -0.071 0.000 0.961 290 D HN 0.228 nan 8.370 nan 0.000 0.460 291 I N 0.674 121.144 120.570 -0.167 0.000 2.333 291 I HA -0.097 4.073 4.170 -0.000 0.000 0.246 291 I C 2.346 178.341 176.117 -0.204 0.000 1.106 291 I CA 0.706 61.917 61.300 -0.147 0.000 1.411 291 I CB -0.126 37.813 38.000 -0.101 0.000 1.082 291 I HN -0.104 nan 8.210 nan 0.000 0.420 292 A N 0.630 123.222 122.820 -0.380 0.000 2.014 292 A HA 0.214 4.534 4.320 -0.000 0.000 0.218 292 A C 1.810 179.251 177.584 -0.238 0.000 1.163 292 A CA 1.100 52.904 52.037 -0.387 0.000 0.652 292 A CB -0.949 17.594 19.000 -0.761 0.000 0.808 292 A HN 0.516 nan 8.150 nan 0.000 0.449 293 G N -0.057 108.616 108.800 -0.212 0.000 2.596 293 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.295 293 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.295 293 G C 0.473 175.319 174.900 -0.089 0.000 1.240 293 G CA 0.517 45.544 45.100 -0.122 0.000 0.985 293 G HN 0.305 nan 8.290 nan 0.000 0.555 294 D N 1.307 121.683 120.400 -0.040 0.000 2.263 294 D HA -0.058 4.581 4.640 -0.000 0.000 0.208 294 D C 2.157 178.482 176.300 0.041 0.000 0.971 294 D CA 1.062 55.065 54.000 0.005 0.000 0.867 294 D CB -0.294 40.518 40.800 0.020 0.000 0.929 294 D HN 0.344 nan 8.370 nan 0.000 0.492 295 N N 0.295 119.000 118.700 0.009 0.000 2.573 295 N HA -0.092 4.648 4.740 -0.000 0.000 0.187 295 N C 1.628 177.191 175.510 0.088 0.000 1.107 295 N CA 0.461 53.540 53.050 0.049 0.000 0.918 295 N CB -0.067 38.408 38.487 -0.019 0.000 0.966 295 N HN 0.208 nan 8.380 nan 0.000 0.448 296 S N -0.948 114.766 115.700 0.023 0.000 2.470 296 S HA 0.045 4.515 4.470 -0.000 0.000 0.225 296 S C 0.889 175.650 174.600 0.268 0.000 1.006 296 S CA -0.218 58.054 58.200 0.121 0.000 0.934 296 S CB -0.217 62.956 63.200 -0.044 0.000 0.778 296 S HN -0.094 nan 8.310 nan 0.000 0.517 297 V N 2.651 122.695 119.914 0.216 0.000 2.485 297 V HA 0.503 4.623 4.120 -0.000 0.000 0.287 297 V C 1.552 177.822 176.094 0.293 0.000 1.022 297 V CA 0.898 63.323 62.300 0.208 0.000 1.067 297 V CB -0.202 31.704 31.823 0.138 0.000 0.967 297 V HN 0.738 nan 8.190 nan 0.000 0.479 298 G N 3.786 112.706 108.800 0.199 0.000 2.259 298 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 298 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 298 G C 0.165 175.221 174.900 0.259 0.000 1.001 298 G CA -0.117 45.021 45.100 0.063 0.000 0.627 298 G HN 0.714 nan 8.290 nan 0.000 0.501 299 V N 2.928 123.113 119.914 0.452 0.000 2.763 299 V HA 0.472 4.592 4.120 -0.000 0.000 0.306 299 V C 1.248 177.524 176.094 0.303 0.000 1.059 299 V CA 0.980 63.535 62.300 0.425 0.000 1.138 299 V CB 1.134 33.182 31.823 0.375 0.000 0.940 299 V HN 0.889 nan 8.190 nan 0.000 0.489 300 T N 2.992 117.715 114.554 0.281 0.000 2.945 300 T HA 0.823 5.173 4.350 -0.000 0.000 0.286 300 T C -0.808 173.935 174.700 0.071 0.000 1.025 300 T CA -0.540 61.689 62.100 0.215 0.000 1.039 300 T CB 1.828 70.942 68.868 0.409 0.000 1.068 300 T HN 0.791 nan 8.240 nan 0.000 0.497 301 Y N -1.466 118.802 120.300 -0.054 0.000 2.725 301 Y HA 0.854 5.404 4.550 -0.000 0.000 0.333 301 Y C -1.159 174.642 175.900 -0.165 0.000 1.242 301 Y CA -1.581 56.340 58.100 -0.299 0.000 1.059 301 Y CB 0.762 38.998 38.460 -0.374 0.000 1.306 301 Y HN 1.089 nan 8.280 nan 0.000 0.454 302 A N 0.358 123.196 122.820 0.030 0.000 2.601 302 A HA 0.746 5.066 4.320 -0.000 0.000 0.291 302 A C -1.450 176.248 177.584 0.190 0.000 1.075 302 A CA -0.240 51.680 52.037 -0.194 0.000 0.671 302 A CB 1.504 19.907 19.000 -0.996 0.000 1.277 302 A HN 1.194 nan 8.150 nan 0.000 0.417 303 T N -0.372 114.281 114.554 0.164 0.000 2.912 303 T HA 0.495 4.845 4.350 -0.000 0.000 0.299 303 T C 0.625 175.319 174.700 -0.009 0.000 1.052 303 T CA 0.234 62.482 62.100 0.247 0.000 0.996 303 T CB 1.346 70.331 68.868 0.194 0.000 1.070 303 T HN 1.808 nan 8.240 nan 0.000 0.465 304 V N 3.064 122.805 119.914 -0.288 0.000 3.461 304 V HA 0.504 4.624 4.120 -0.000 0.000 0.267 304 V C 0.540 176.528 176.094 -0.176 0.000 1.186 304 V CA 0.467 62.465 62.300 -0.503 0.000 1.154 304 V CB -0.653 30.691 31.823 -0.799 0.000 0.802 304 V HN 0.650 nan 8.190 nan 0.000 0.474 305 L N 0.846 122.036 121.223 -0.054 0.000 2.541 305 L HA 0.854 5.194 4.340 -0.000 0.000 0.266 305 L C -0.404 176.488 176.870 0.038 0.000 0.966 305 L CA 0.112 54.950 54.840 -0.003 0.000 0.871 305 L CB 1.153 43.222 42.059 0.017 0.000 1.232 305 L HN 0.272 nan 8.230 nan 0.000 0.408 306 G N 1.408 110.215 108.800 0.012 0.000 2.684 306 G HA2 0.441 4.401 3.960 -0.000 0.000 0.290 306 G HA3 0.441 4.401 3.960 -0.000 0.000 0.290 306 G C -1.180 173.701 174.900 -0.032 0.000 1.425 306 G CA -0.570 44.542 45.100 0.020 0.000 0.822 306 G HN 0.304 nan 8.290 nan 0.000 0.482 307 T N 1.692 116.237 114.554 -0.014 0.000 2.853 307 T HA 0.289 4.639 4.350 -0.000 0.000 0.298 307 T C 0.907 175.592 174.700 -0.025 0.000 0.978 307 T CA 0.169 62.251 62.100 -0.029 0.000 1.152 307 T CB 0.243 69.153 68.868 0.071 0.000 0.914 307 T HN 0.304 nan 8.240 nan 0.000 0.539 308 L N 3.143 124.317 121.223 -0.082 0.000 2.466 308 L HA 0.223 4.563 4.340 -0.000 0.000 0.257 308 L C 1.391 178.269 176.870 0.015 0.000 1.189 308 L CA -0.258 54.531 54.840 -0.086 0.000 0.813 308 L CB 0.303 42.225 42.059 -0.228 0.000 1.118 308 L HN 0.661 nan 8.230 nan 0.000 0.471 309 Q N 0.314 120.150 119.800 0.060 0.000 2.206 309 Q HA 0.082 4.422 4.340 -0.000 0.000 0.265 309 Q C -0.809 175.248 176.000 0.096 0.000 0.866 309 Q CA -0.456 55.397 55.803 0.083 0.000 1.073 309 Q CB 0.367 29.161 28.738 0.093 0.000 1.165 309 Q HN 0.614 nan 8.270 nan 0.000 0.465 310 D N -0.556 119.906 120.400 0.103 0.000 2.478 310 D HA -0.044 4.595 4.640 -0.000 0.000 0.274 310 D C 0.860 177.202 176.300 0.070 0.000 1.234 310 D CA -0.470 53.591 54.000 0.102 0.000 1.069 310 D CB 0.714 41.601 40.800 0.145 0.000 1.113 310 D HN -0.017 nan 8.370 nan 0.000 0.571 311 E N -0.913 119.323 120.200 0.059 0.000 2.070 311 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 311 E C 2.028 178.658 176.600 0.050 0.000 1.004 311 E CA 1.178 57.607 56.400 0.049 0.000 0.805 311 E CB -0.099 29.625 29.700 0.040 0.000 0.744 311 E HN 0.527 nan 8.360 nan 0.000 0.451 312 M N -0.358 119.267 119.600 0.042 0.000 2.117 312 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 312 M C 2.129 178.462 176.300 0.055 0.000 1.065 312 M CA 2.002 57.325 55.300 0.037 0.000 1.114 312 M CB -0.202 32.400 32.600 0.002 0.000 1.361 312 M HN 0.225 nan 8.290 nan 0.000 0.408 313 G N -0.166 108.659 108.800 0.042 0.000 2.404 313 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 313 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 313 G C 0.968 175.937 174.900 0.116 0.000 1.174 313 G CA 1.119 46.256 45.100 0.062 0.000 0.780 313 G HN 0.411 nan 8.290 nan 0.000 0.537 314 D N 1.047 121.497 120.400 0.084 0.000 2.123 314 D HA -0.066 4.574 4.640 -0.000 0.000 0.196 314 D C 2.802 179.142 176.300 0.067 0.000 0.992 314 D CA 1.276 55.320 54.000 0.074 0.000 0.833 314 D CB -0.457 40.379 40.800 0.059 0.000 0.954 314 D HN 0.298 nan 8.370 nan 0.000 0.455 315 A N 0.189 123.054 122.820 0.074 0.000 1.902 315 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 315 A C 2.116 179.742 177.584 0.071 0.000 1.181 315 A CA 1.124 53.200 52.037 0.066 0.000 0.623 315 A CB -0.953 18.090 19.000 0.072 0.000 0.818 315 A HN 0.297 nan 8.150 nan 0.000 0.443 316 F N 1.018 120.947 119.950 -0.036 0.000 2.113 316 F HA -0.013 4.514 4.527 -0.000 0.000 0.297 316 F C 2.463 178.238 175.800 -0.041 0.000 1.103 316 F CA 1.290 59.235 58.000 -0.092 0.000 1.248 316 F CB -0.503 38.379 39.000 -0.196 0.000 0.999 316 F HN 0.233 nan 8.300 nan 0.000 0.475 317 A N 0.540 123.302 122.820 -0.097 0.000 1.902 317 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 317 A C 2.351 179.860 177.584 -0.125 0.000 1.181 317 A CA 1.883 53.829 52.037 -0.152 0.000 0.623 317 A CB -0.906 18.114 19.000 0.033 0.000 0.818 317 A HN 0.516 nan 8.150 nan 0.000 0.443 318 K N -0.277 120.081 120.400 -0.070 0.000 2.025 318 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 318 K C 2.150 178.700 176.600 -0.083 0.000 1.049 318 K CA 1.253 57.512 56.287 -0.047 0.000 0.933 318 K CB -0.347 32.144 32.500 -0.016 0.000 0.714 318 K HN 0.336 nan 8.250 nan 0.000 0.438 319 A N 0.317 123.066 122.820 -0.118 0.000 1.902 319 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 319 A C 2.061 179.530 177.584 -0.191 0.000 1.181 319 A CA 1.299 53.258 52.037 -0.130 0.000 0.623 319 A CB -0.881 18.070 19.000 -0.082 0.000 0.818 319 A HN 0.572 nan 8.150 nan 0.000 0.443 320 Y N 0.709 120.746 120.300 -0.437 0.000 2.181 320 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 320 Y C 2.178 177.982 175.900 -0.160 0.000 1.146 320 Y CA 2.158 60.048 58.100 -0.350 0.000 1.164 320 Y CB 0.089 38.190 38.460 -0.599 0.000 0.982 320 Y HN 0.136 nan 8.280 nan 0.000 0.515 321 K N 0.334 120.734 120.400 0.000 0.000 2.155 321 K HA -0.129 4.190 4.320 -0.000 0.000 0.203 321 K C 1.860 178.406 176.600 -0.090 0.000 1.052 321 K CA 1.382 57.669 56.287 0.000 0.000 0.948 321 K CB -0.254 32.264 32.500 0.031 0.000 0.728 321 K HN 0.532 nan 8.250 nan 0.000 0.448 322 E N 0.614 120.738 120.200 -0.128 0.000 2.110 322 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 322 E C 2.184 178.644 176.600 -0.234 0.000 0.988 322 E CA 0.982 57.297 56.400 -0.143 0.000 0.804 322 E CB 0.054 29.682 29.700 -0.120 0.000 0.745 322 E HN 0.213 nan 8.360 nan 0.000 0.458 323 R N -0.614 119.638 120.500 -0.414 0.000 2.062 323 R HA -0.066 4.274 4.340 -0.000 0.000 0.229 323 R C 1.306 177.184 176.300 -0.703 0.000 1.128 323 R CA 1.288 56.955 56.100 -0.721 0.000 0.960 323 R CB 0.062 29.584 30.300 -1.296 0.000 0.855 323 R HN 0.282 nan 8.270 nan 0.000 0.432 324 Y N -1.017 119.125 120.300 -0.264 0.000 2.500 324 Y HA 0.352 4.901 4.550 -0.000 0.000 0.246 324 Y C 0.655 176.469 175.900 -0.143 0.000 1.146 324 Y CA -0.104 57.847 58.100 -0.248 0.000 1.230 324 Y CB 1.579 39.775 38.460 -0.440 0.000 1.214 324 Y HN 0.193 nan 8.280 nan 0.000 0.526 325 G N 0.632 109.427 108.800 -0.008 0.000 2.629 325 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.686 325 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.686 325 G C -0.511 174.410 174.900 0.035 0.000 1.232 325 G CA -0.389 44.716 45.100 0.009 0.000 0.803 325 G HN 0.105 nan 8.290 nan 0.000 0.638 326 D N -0.029 120.386 120.400 0.026 0.000 2.264 326 D HA -0.035 4.605 4.640 -0.000 0.000 0.208 326 D C 2.566 178.894 176.300 0.047 0.000 0.966 326 D CA 0.985 55.007 54.000 0.036 0.000 0.864 326 D CB 0.115 40.928 40.800 0.022 0.000 0.933 326 D HN 0.410 nan 8.370 nan 0.000 0.499 327 L N 0.644 121.892 121.223 0.041 0.000 2.558 327 L HA 0.065 4.405 4.340 -0.000 0.000 0.225 327 L C 1.126 178.031 176.870 0.058 0.000 1.128 327 L CA -0.148 54.715 54.840 0.038 0.000 0.868 327 L CB -0.213 41.858 42.059 0.020 0.000 1.006 327 L HN -0.092 nan 8.230 nan 0.000 0.454 328 S N -0.868 114.890 115.700 0.096 0.000 2.584 328 S HA 0.121 4.591 4.470 -0.000 0.000 0.270 328 S C 0.320 175.037 174.600 0.195 0.000 1.346 328 S CA -0.578 57.715 58.200 0.155 0.000 1.018 328 S CB 1.538 64.865 63.200 0.212 0.000 0.899 328 S HN 0.107 nan 8.310 nan 0.000 0.542 329 S N 1.105 116.921 115.700 0.194 0.000 2.423 329 S HA 0.333 4.803 4.470 -0.000 0.000 0.317 329 S C 1.328 175.920 174.600 -0.013 0.000 1.065 329 S CA -0.250 58.006 58.200 0.093 0.000 1.111 329 S CB -0.109 63.114 63.200 0.038 0.000 0.968 329 S HN 0.902 nan 8.310 nan 0.000 0.474 330 T N 2.913 117.407 114.554 -0.100 0.000 2.915 330 T HA -0.023 4.327 4.350 -0.000 0.000 0.269 330 T C 1.973 176.638 174.700 -0.058 0.000 1.071 330 T CA 0.925 62.858 62.100 -0.279 0.000 1.132 330 T CB -0.427 68.389 68.868 -0.087 0.000 0.878 330 T HN 0.651 nan 8.240 nan 0.000 0.479 331 A N 1.530 124.360 122.820 0.018 0.000 1.933 331 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 331 A C 2.623 180.287 177.584 0.134 0.000 1.175 331 A CA 1.899 53.984 52.037 0.080 0.000 0.628 331 A CB -0.812 18.241 19.000 0.088 0.000 0.814 331 A HN 0.545 nan 8.150 nan 0.000 0.444 332 S N -1.122 114.646 115.700 0.113 0.000 2.441 332 S HA 0.121 4.591 4.470 -0.000 0.000 0.224 332 S C 2.042 176.817 174.600 0.291 0.000 1.043 332 S CA 0.548 58.877 58.200 0.216 0.000 0.948 332 S CB -0.320 62.830 63.200 -0.084 0.000 0.810 332 S HN 0.706 nan 8.310 nan 0.000 0.504 333 G N 1.374 110.233 108.800 0.097 0.000 2.443 333 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 333 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 333 G C 1.733 176.800 174.900 0.278 0.000 1.131 333 G CA 1.132 46.340 45.100 0.179 0.000 0.775 333 G HN 0.695 nan 8.290 nan 0.000 0.547 334 C N -0.389 118.994 119.300 0.137 0.000 2.422 334 C HA 0.085 4.545 4.460 -0.000 0.000 0.286 334 C C 2.461 177.529 174.990 0.130 0.000 1.412 334 C CA 0.664 59.647 59.018 -0.059 0.000 1.786 334 C CB -1.043 26.553 27.740 -0.239 0.000 1.835 334 C HN 0.494 nan 8.230 nan 0.000 0.533 335 Q N 1.616 121.583 119.800 0.278 0.000 1.969 335 Q HA -0.098 4.242 4.340 -0.000 0.000 0.198 335 Q C 2.618 178.787 176.000 0.281 0.000 0.978 335 Q CA 2.354 58.383 55.803 0.377 0.000 0.830 335 Q CB -0.452 28.529 28.738 0.405 0.000 0.896 335 Q HN 0.891 nan 8.270 nan 0.000 0.431 336 T N -1.668 113.058 114.554 0.287 0.000 2.951 336 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 336 T C 1.701 176.503 174.700 0.169 0.000 1.073 336 T CA 0.881 63.077 62.100 0.160 0.000 1.134 336 T CB -0.541 68.464 68.868 0.228 0.000 0.884 336 T HN 0.320 nan 8.240 nan 0.000 0.479 337 Y N 2.589 123.001 120.300 0.186 0.000 2.097 337 Y HA -0.177 4.373 4.550 -0.000 0.000 0.282 337 Y C 2.674 178.693 175.900 0.199 0.000 1.152 337 Y CA 1.855 60.101 58.100 0.244 0.000 1.136 337 Y CB -0.535 38.111 38.460 0.311 0.000 0.975 337 Y HN 0.215 nan 8.280 nan 0.000 0.498 338 S N 0.365 116.214 115.700 0.247 0.000 2.368 338 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 338 S C 2.250 176.869 174.600 0.032 0.000 1.029 338 S CA 0.949 59.271 58.200 0.204 0.000 0.988 338 S CB -0.835 62.467 63.200 0.170 0.000 0.838 338 S HN 0.651 nan 8.310 nan 0.000 0.462 339 A N 1.472 124.126 122.820 -0.277 0.000 1.883 339 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 339 A C 2.125 179.572 177.584 -0.229 0.000 1.186 339 A CA 1.499 53.236 52.037 -0.500 0.000 0.624 339 A CB -0.753 17.642 19.000 -1.009 0.000 0.822 339 A HN 0.417 nan 8.150 nan 0.000 0.444 340 L N -1.826 119.292 121.223 -0.174 0.000 2.093 340 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 340 L C 2.219 178.961 176.870 -0.213 0.000 1.085 340 L CA 1.713 56.459 54.840 -0.158 0.000 0.755 340 L CB -0.929 41.032 42.059 -0.162 0.000 0.904 340 L HN 0.465 nan 8.230 nan 0.000 0.435 341 Y N -0.274 119.838 120.300 -0.314 0.000 2.128 341 Y HA -0.283 4.266 4.550 -0.000 0.000 0.284 341 Y C 2.561 178.075 175.900 -0.643 0.000 1.154 341 Y CA 2.071 59.897 58.100 -0.456 0.000 1.149 341 Y CB -0.698 37.479 38.460 -0.471 0.000 0.976 341 Y HN 0.313 nan 8.280 nan 0.000 0.505 342 A N -0.826 121.708 122.820 -0.477 0.000 1.883 342 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 342 A C 2.057 179.494 177.584 -0.245 0.000 1.186 342 A CA 1.865 53.647 52.037 -0.426 0.000 0.624 342 A CB -1.464 17.495 19.000 -0.069 0.000 0.822 342 A HN 0.632 nan 8.150 nan 0.000 0.444 343 Y N 1.905 122.045 120.300 -0.267 0.000 2.128 343 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 343 Y C 2.949 178.715 175.900 -0.223 0.000 1.154 343 Y CA 2.225 60.187 58.100 -0.230 0.000 1.149 343 Y CB -0.450 37.884 38.460 -0.209 0.000 0.976 343 Y HN 0.452 nan 8.280 nan 0.000 0.505 344 S N -0.147 115.432 115.700 -0.201 0.000 2.383 344 S HA -0.250 4.220 4.470 -0.000 0.000 0.229 344 S C 1.966 176.392 174.600 -0.291 0.000 1.030 344 S CA 1.777 59.824 58.200 -0.255 0.000 1.002 344 S CB -1.131 61.904 63.200 -0.276 0.000 0.829 344 S HN 0.549 nan 8.310 nan 0.000 0.467 345 I N 2.266 122.661 120.570 -0.292 0.000 2.163 345 I HA -0.071 4.099 4.170 -0.000 0.000 0.240 345 I C 3.139 179.121 176.117 -0.224 0.000 1.081 345 I CA 1.092 62.256 61.300 -0.226 0.000 1.353 345 I CB -0.749 37.116 38.000 -0.224 0.000 1.054 345 I HN 0.427 nan 8.210 nan 0.000 0.407 346 A N 0.791 123.445 122.820 -0.276 0.000 1.883 346 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 346 A C 2.523 179.915 177.584 -0.321 0.000 1.186 346 A CA 2.129 54.004 52.037 -0.270 0.000 0.624 346 A CB -1.006 17.814 19.000 -0.300 0.000 0.822 346 A HN 0.443 nan 8.150 nan 0.000 0.444 347 A N -0.281 122.236 122.820 -0.505 0.000 1.902 347 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 347 A C 2.528 179.962 177.584 -0.250 0.000 1.181 347 A CA 2.154 53.918 52.037 -0.455 0.000 0.623 347 A CB -1.072 17.528 19.000 -0.666 0.000 0.818 347 A HN 1.091 nan 8.150 nan 0.000 0.443 348 A N -0.095 122.594 122.820 -0.218 0.000 1.883 348 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 348 A C 2.164 179.683 177.584 -0.108 0.000 1.186 348 A CA 1.584 53.539 52.037 -0.137 0.000 0.624 348 A CB -0.719 18.210 19.000 -0.119 0.000 0.822 348 A HN 0.479 nan 8.150 nan 0.000 0.444 349 L N -0.854 120.301 121.223 -0.113 0.000 2.079 349 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 349 L C 2.873 179.698 176.870 -0.075 0.000 1.081 349 L CA 1.082 55.874 54.840 -0.080 0.000 0.752 349 L CB -0.435 41.581 42.059 -0.072 0.000 0.896 349 L HN 0.448 nan 8.230 nan 0.000 0.433 350 A N -0.733 122.030 122.820 -0.096 0.000 2.206 350 A HA 0.226 4.546 4.320 -0.000 0.000 0.211 350 A C 1.812 179.356 177.584 -0.067 0.000 1.158 350 A CA 0.908 52.897 52.037 -0.080 0.000 0.761 350 A CB -0.391 18.552 19.000 -0.096 0.000 0.801 350 A HN 0.556 nan 8.150 nan 0.000 0.473 351 G N -2.958 105.801 108.800 -0.068 0.000 2.175 351 G HA2 0.317 4.276 3.960 -0.000 0.000 0.244 351 G HA3 0.317 4.276 3.960 -0.000 0.000 0.244 351 G C 1.123 175.992 174.900 -0.052 0.000 0.982 351 G CA 0.347 45.416 45.100 -0.053 0.000 0.641 351 G HN 2.436 nan 8.290 nan 0.000 0.527 352 G N -1.557 107.200 108.800 -0.072 0.000 2.392 352 G HA2 0.435 4.395 3.960 -0.000 0.000 0.677 352 G HA3 0.435 4.395 3.960 -0.000 0.000 0.677 352 G C -3.012 171.856 174.900 -0.052 0.000 1.334 352 G CA -0.069 44.993 45.100 -0.064 0.000 0.961 352 G HN 0.608 nan 8.290 nan 0.000 0.616 353 P HA 0.452 nan 4.420 nan 0.000 0.272 353 P C 0.693 178.018 177.300 0.041 0.000 1.223 353 P CA 0.644 63.770 63.100 0.044 0.000 0.784 353 P CB 0.884 32.657 31.700 0.121 0.000 0.923 354 G N 1.007 109.844 108.800 0.061 0.000 2.400 354 G HA2 0.505 4.465 3.960 -0.000 0.000 0.301 354 G HA3 0.505 4.465 3.960 -0.000 0.000 0.301 354 G C -0.282 174.651 174.900 0.055 0.000 1.154 354 G CA -0.353 44.780 45.100 0.055 0.000 0.852 354 G HN 0.613 nan 8.290 nan 0.000 0.511 355 A N 2.674 125.523 122.820 0.048 0.000 2.475 355 A HA 0.507 4.827 4.320 -0.000 0.000 0.239 355 A C -1.918 175.684 177.584 0.030 0.000 1.087 355 A CA -0.683 51.380 52.037 0.044 0.000 0.779 355 A CB -0.230 18.806 19.000 0.060 0.000 1.036 355 A HN 0.514 nan 8.150 nan 0.000 0.506 356 P HA 0.118 nan 4.420 nan 0.000 0.264 356 P C -0.548 176.726 177.300 -0.044 0.000 1.179 356 P CA 1.034 64.040 63.100 -0.156 0.000 0.763 356 P CB -0.132 31.474 31.700 -0.157 0.000 0.806 357 Y N -1.009 119.331 120.300 0.068 0.000 4.929 357 Y HA -0.244 4.306 4.550 -0.000 0.000 0.253 357 Y C 0.717 176.663 175.900 0.076 0.000 0.946 357 Y CA 0.922 59.064 58.100 0.071 0.000 1.905 357 Y CB -2.428 36.059 38.460 0.046 0.000 1.400 357 Y HN 0.346 nan 8.280 nan 0.000 0.531 358 D N 1.393 121.876 120.400 0.139 0.000 2.631 358 D HA 0.208 4.848 4.640 -0.000 0.000 0.227 358 D C 0.635 177.001 176.300 0.109 0.000 1.146 358 D CA 0.049 54.115 54.000 0.109 0.000 1.009 358 D CB 0.122 40.969 40.800 0.078 0.000 1.057 358 D HN 0.280 nan 8.370 nan 0.000 0.509 359 D N 0.754 121.233 120.400 0.132 0.000 2.144 359 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 359 D C 2.142 178.398 176.300 -0.074 0.000 0.984 359 D CA 0.719 54.805 54.000 0.142 0.000 0.834 359 D CB 0.358 41.262 40.800 0.174 0.000 0.955 359 D HN 0.228 nan 8.370 nan 0.000 0.465 360 V N 0.342 120.219 119.914 -0.061 0.000 2.295 360 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 360 V C 2.375 178.406 176.094 -0.106 0.000 1.049 360 V CA 1.645 63.876 62.300 -0.114 0.000 1.024 360 V CB -0.478 31.306 31.823 -0.065 0.000 0.648 360 V HN 0.140 nan 8.190 nan 0.000 0.447 361 Q N 0.481 120.256 119.800 -0.041 0.000 2.083 361 Q HA -0.124 4.216 4.340 -0.000 0.000 0.198 361 Q C 1.980 177.973 176.000 -0.011 0.000 0.969 361 Q CA 1.677 57.464 55.803 -0.027 0.000 0.838 361 Q CB -0.372 28.366 28.738 -0.001 0.000 0.900 361 Q HN 0.600 nan 8.270 nan 0.000 0.436 362 N N 0.043 118.772 118.700 0.048 0.000 2.309 362 N HA -0.091 4.649 4.740 -0.000 0.000 0.182 362 N C 1.229 176.808 175.510 0.114 0.000 1.018 362 N CA 0.893 54.045 53.050 0.170 0.000 0.876 362 N CB -0.006 38.689 38.487 0.346 0.000 0.972 362 N HN 0.305 nan 8.380 nan 0.000 0.434 363 K N 0.766 120.975 120.400 -0.319 0.000 2.097 363 K HA 0.021 4.341 4.320 -0.000 0.000 0.206 363 K C 2.031 178.516 176.600 -0.191 0.000 1.049 363 K CA 1.086 57.025 56.287 -0.580 0.000 0.933 363 K CB -0.054 31.933 32.500 -0.854 0.000 0.717 363 K HN 0.097 nan 8.250 nan 0.000 0.442 364 A N 0.982 123.723 122.820 -0.132 0.000 1.902 364 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 364 A C 2.347 179.903 177.584 -0.047 0.000 1.181 364 A CA 1.514 53.505 52.037 -0.076 0.000 0.623 364 A CB -0.701 18.257 19.000 -0.069 0.000 0.818 364 A HN 0.070 nan 8.150 nan 0.000 0.443 365 V N -0.102 119.791 119.914 -0.034 0.000 2.295 365 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 365 V C 3.048 179.122 176.094 -0.033 0.000 1.049 365 V CA 2.000 64.262 62.300 -0.065 0.000 1.024 365 V CB -1.317 30.468 31.823 -0.064 0.000 0.648 365 V HN 0.619 nan 8.190 nan 0.000 0.447 366 A N -0.169 122.717 122.820 0.111 0.000 1.933 366 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 366 A C 1.975 179.669 177.584 0.183 0.000 1.175 366 A CA 1.957 54.135 52.037 0.235 0.000 0.628 366 A CB -0.604 18.776 19.000 0.633 0.000 0.814 366 A HN 0.542 nan 8.150 nan 0.000 0.444 367 D N -0.406 120.056 120.400 0.104 0.000 2.117 367 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 367 D C 2.144 178.476 176.300 0.053 0.000 0.987 367 D CA 0.908 54.956 54.000 0.080 0.000 0.829 367 D CB -0.261 40.553 40.800 0.023 0.000 0.961 367 D HN 0.235 nan 8.370 nan 0.000 0.460 368 R N 0.154 120.651 120.500 -0.004 0.000 2.092 368 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 368 R C 2.252 178.535 176.300 -0.029 0.000 1.119 368 R CA 0.228 56.312 56.100 -0.026 0.000 0.970 368 R CB -0.988 29.267 30.300 -0.076 0.000 0.864 368 R HN 0.225 nan 8.270 nan 0.000 0.440 369 L N 1.188 122.340 121.223 -0.118 0.000 2.056 369 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 369 L C 2.440 179.298 176.870 -0.020 0.000 1.078 369 L CA 1.634 56.339 54.840 -0.225 0.000 0.749 369 L CB -0.451 41.172 42.059 -0.726 0.000 0.901 369 L HN 0.009 nan 8.230 nan 0.000 0.433 370 R N -1.036 119.527 120.500 0.106 0.000 2.148 370 R HA -0.091 4.249 4.340 -0.000 0.000 0.227 370 R C 1.924 178.416 176.300 0.321 0.000 1.103 370 R CA 1.322 57.624 56.100 0.337 0.000 0.983 370 R CB -0.023 30.492 30.300 0.358 0.000 0.874 370 R HN 0.597 nan 8.270 nan 0.000 0.451 371 S N -0.609 115.219 115.700 0.212 0.000 2.540 371 S HA 0.084 4.554 4.470 -0.000 0.000 0.218 371 S C 0.394 175.090 174.600 0.159 0.000 0.977 371 S CA -0.614 57.692 58.200 0.176 0.000 0.918 371 S CB 0.130 63.398 63.200 0.113 0.000 0.806 371 S HN 0.105 nan 8.310 nan 0.000 0.496 372 L N 2.569 123.908 121.223 0.193 0.000 2.456 372 L HA 0.448 4.788 4.340 -0.000 0.000 0.272 372 L C -0.594 176.372 176.870 0.160 0.000 1.189 372 L CA 0.210 55.147 54.840 0.161 0.000 0.846 372 L CB 0.330 42.494 42.059 0.174 0.000 1.111 372 L HN 0.316 nan 8.230 nan 0.000 0.475 373 I N 6.111 126.750 120.570 0.115 0.000 2.437 373 I HA 0.209 4.379 4.170 -0.000 0.000 0.279 373 I C -1.181 175.012 176.117 0.127 0.000 1.028 373 I CA -0.409 60.935 61.300 0.074 0.000 1.142 373 I CB 0.802 38.808 38.000 0.010 0.000 1.266 373 I HN 0.433 nan 8.210 nan 0.000 0.461 374 F N 7.092 127.026 119.950 -0.028 0.000 2.403 374 F HA 0.581 5.108 4.527 -0.000 0.000 0.355 374 F C -0.103 175.671 175.800 -0.043 0.000 1.119 374 F CA -1.291 56.694 58.000 -0.023 0.000 1.007 374 F CB 0.930 39.927 39.000 -0.005 0.000 1.194 374 F HN 0.321 nan 8.300 nan 0.000 0.443 375 R N 4.551 124.784 120.500 -0.446 0.000 2.230 375 R HA 0.634 4.973 4.340 -0.000 0.000 0.337 375 R C -0.186 175.642 176.300 -0.786 0.000 1.063 375 R CA -0.119 55.666 56.100 -0.524 0.000 0.935 375 R CB 0.306 30.472 30.300 -0.223 0.000 1.121 375 R HN 0.866 nan 8.270 nan 0.000 0.486 376 G N 2.994 111.190 108.800 -1.007 0.000 3.175 376 G HA2 0.357 4.317 3.960 -0.000 0.000 0.255 376 G HA3 0.357 4.317 3.960 -0.000 0.000 0.255 376 G C -1.947 172.738 174.900 -0.359 0.000 1.352 376 G CA -1.182 43.509 45.100 -0.682 0.000 1.037 376 G HN 0.413 nan 8.290 nan 0.000 0.556 377 P HA -0.047 nan 4.420 nan 0.000 0.222 377 P C 1.786 178.944 177.300 -0.236 0.000 1.147 377 P CA 1.230 64.201 63.100 -0.216 0.000 0.790 377 P CB -0.057 31.460 31.700 -0.305 0.000 0.780 378 V N -4.778 114.984 119.914 -0.253 0.000 3.623 378 V HA 0.507 4.627 4.120 -0.000 0.000 0.271 378 V C 0.886 176.839 176.094 -0.236 0.000 1.248 378 V CA 0.506 62.682 62.300 -0.207 0.000 1.156 378 V CB -0.947 30.796 31.823 -0.134 0.000 0.870 378 V HN 0.317 nan 8.190 nan 0.000 0.453 379 G N 0.088 108.720 108.800 -0.280 0.000 2.500 379 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.209 379 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.209 379 G C -0.350 174.389 174.900 -0.267 0.000 1.283 379 G CA -0.357 44.578 45.100 -0.274 0.000 0.960 379 G HN 0.548 nan 8.290 nan 0.000 0.528 380 T N 1.267 115.700 114.554 -0.201 0.000 2.794 380 T HA 0.507 4.857 4.350 -0.000 0.000 0.296 380 T C 0.586 175.194 174.700 -0.154 0.000 0.949 380 T CA 0.469 62.451 62.100 -0.197 0.000 1.101 380 T CB 0.938 69.715 68.868 -0.151 0.000 0.905 380 T HN 0.646 nan 8.240 nan 0.000 0.516 381 M N 4.891 124.394 119.600 -0.162 0.000 2.101 381 M HA 0.510 4.990 4.480 -0.000 0.000 0.340 381 M C -0.493 175.715 176.300 -0.152 0.000 1.057 381 M CA -0.541 54.675 55.300 -0.140 0.000 0.984 381 M CB 0.493 33.079 32.600 -0.023 0.000 1.560 381 M HN 0.538 nan 8.290 nan 0.000 0.435 382 R N 4.075 124.442 120.500 -0.223 0.000 2.626 382 R HA 0.565 4.905 4.340 -0.000 0.000 0.274 382 R C -2.128 174.138 176.300 -0.058 0.000 1.031 382 R CA -0.501 55.542 56.100 -0.095 0.000 0.898 382 R CB 1.712 31.985 30.300 -0.044 0.000 1.222 382 R HN 0.638 nan 8.270 nan 0.000 0.455 383 F N 2.341 122.508 119.950 0.361 0.000 2.450 383 F HA 0.388 4.915 4.527 -0.000 0.000 0.332 383 F C 0.653 176.638 175.800 0.308 0.000 1.093 383 F CA -0.577 57.624 58.000 0.336 0.000 1.003 383 F CB 1.206 40.434 39.000 0.381 0.000 1.151 383 F HN 0.275 nan 8.300 nan 0.000 0.474 384 H N 2.081 121.295 119.070 0.240 0.000 2.886 384 H HA 0.122 4.678 4.556 -0.000 0.000 0.329 384 H C 0.773 176.226 175.328 0.209 0.000 1.044 384 H CA 0.454 56.536 56.048 0.058 0.000 1.456 384 H CB 1.211 30.812 29.762 -0.268 0.000 1.464 384 H HN 0.878 nan 8.280 nan 0.000 0.573 385 A N 3.890 126.906 122.820 0.326 0.000 1.933 385 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 385 A C 1.985 179.662 177.584 0.155 0.000 1.175 385 A CA 1.646 53.827 52.037 0.240 0.000 0.628 385 A CB -0.118 19.009 19.000 0.211 0.000 0.814 385 A HN 0.824 nan 8.150 nan 0.000 0.444 386 D N -0.670 119.809 120.400 0.131 0.000 2.194 386 D HA -0.115 4.525 4.640 -0.000 0.000 0.204 386 D C 1.644 177.958 176.300 0.024 0.000 0.964 386 D CA 1.928 55.965 54.000 0.063 0.000 0.846 386 D CB -0.935 39.888 40.800 0.039 0.000 0.962 386 D HN 0.479 nan 8.370 nan 0.000 0.490 387 T N -3.965 110.614 114.554 0.041 0.000 2.990 387 T HA 0.107 4.457 4.350 -0.000 0.000 0.250 387 T C 0.818 175.591 174.700 0.121 0.000 1.041 387 T CA -0.030 62.086 62.100 0.027 0.000 1.010 387 T CB -0.199 68.665 68.868 -0.007 0.000 1.003 387 T HN 0.128 nan 8.240 nan 0.000 0.499 388 Q N 0.846 120.732 119.800 0.143 0.000 2.453 388 Q HA -0.134 4.206 4.340 -0.000 0.000 0.294 388 Q C -0.717 175.527 176.000 0.408 0.000 1.295 388 Q CA 0.345 56.218 55.803 0.117 0.000 0.853 388 Q CB -1.861 26.616 28.738 -0.435 0.000 1.193 388 Q HN 0.544 nan 8.270 nan 0.000 0.461 389 S N -0.729 115.247 115.700 0.461 0.000 2.568 389 S HA 0.757 5.227 4.470 -0.000 0.000 0.302 389 S C -0.141 174.685 174.600 0.377 0.000 1.082 389 S CA -0.345 58.078 58.200 0.371 0.000 1.009 389 S CB 1.763 65.070 63.200 0.178 0.000 1.069 389 S HN 0.452 nan 8.310 nan 0.000 0.500 390 A N 1.329 124.244 122.820 0.159 0.000 2.477 390 A HA 0.303 4.623 4.320 -0.000 0.000 0.246 390 A C -0.628 177.000 177.584 0.073 0.000 1.078 390 A CA -0.128 51.889 52.037 -0.034 0.000 0.770 390 A CB -0.227 18.716 19.000 -0.095 0.000 1.011 390 A HN 0.762 nan 8.150 nan 0.000 0.494 391 W N 1.800 123.033 121.300 -0.111 0.000 2.223 391 W HA 0.332 4.992 4.660 -0.000 0.000 0.334 391 W C 0.990 177.523 176.519 0.024 0.000 1.334 391 W CA 0.993 58.292 57.345 -0.077 0.000 1.246 391 W CB 0.751 30.087 29.460 -0.205 0.000 1.184 391 W HN 0.624 nan 8.180 nan 0.000 0.563 392 S N 4.030 119.942 115.700 0.352 0.000 2.449 392 S HA 0.374 4.844 4.470 -0.000 0.000 0.310 392 S C -1.464 173.335 174.600 0.331 0.000 1.096 392 S CA -0.657 57.695 58.200 0.254 0.000 1.095 392 S CB 0.185 63.469 63.200 0.140 0.000 1.007 392 S HN 0.294 nan 8.310 nan 0.000 0.474 393 Y N 7.238 127.648 120.300 0.184 0.000 2.341 393 Y HA 0.600 5.150 4.550 -0.000 0.000 0.337 393 Y C -2.120 173.900 175.900 0.200 0.000 1.014 393 Y CA -2.250 55.955 58.100 0.175 0.000 1.111 393 Y CB 2.047 40.593 38.460 0.144 0.000 1.194 393 Y HN 0.482 nan 8.280 nan 0.000 0.462 394 P HA 0.092 nan 4.420 nan 0.000 0.268 394 P C 0.474 177.703 177.300 -0.120 0.000 1.329 394 P CA 0.400 63.105 63.100 -0.659 0.000 0.899 394 P CB 0.535 31.735 31.700 -0.835 0.000 1.378 395 T N 0.388 114.957 114.554 0.024 0.000 2.737 395 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 395 T C 1.534 176.328 174.700 0.158 0.000 1.038 395 T CA 1.510 63.671 62.100 0.101 0.000 1.144 395 T CB -0.221 68.734 68.868 0.146 0.000 0.866 395 T HN 0.339 nan 8.240 nan 0.000 0.434 396 E N -0.034 120.311 120.200 0.242 0.000 2.340 396 E HA 0.140 4.490 4.350 -0.000 0.000 0.198 396 E C 0.769 177.637 176.600 0.446 0.000 0.961 396 E CA 0.248 56.861 56.400 0.355 0.000 0.905 396 E CB 0.619 30.586 29.700 0.445 0.000 0.884 396 E HN 0.208 nan 8.360 nan 0.000 0.491 397 T N 0.660 115.427 114.554 0.355 0.000 2.912 397 T HA 0.112 4.462 4.350 -0.000 0.000 0.299 397 T C -0.225 174.627 174.700 0.253 0.000 1.052 397 T CA -0.854 61.392 62.100 0.243 0.000 0.996 397 T CB 1.080 69.999 68.868 0.085 0.000 1.070 397 T HN 0.039 nan 8.240 nan 0.000 0.465 398 N N 2.569 121.382 118.700 0.188 0.000 2.398 398 N HA 0.064 4.804 4.740 -0.000 0.000 0.188 398 N C -0.371 175.338 175.510 0.331 0.000 1.122 398 N CA -0.068 53.117 53.050 0.223 0.000 0.866 398 N CB 0.214 38.771 38.487 0.116 0.000 0.970 398 N HN 0.533 nan 8.380 nan 0.000 0.462 399 D N 0.883 121.420 120.400 0.229 0.000 2.481 399 D HA 0.276 4.915 4.640 -0.000 0.000 0.246 399 D C -2.013 174.156 176.300 -0.218 0.000 1.109 399 D CA -2.169 51.834 54.000 0.005 0.000 0.845 399 D CB 2.376 43.142 40.800 -0.055 0.000 1.160 399 D HN -0.067 nan 8.370 nan 0.000 0.534 400 P HA -0.058 nan 4.420 nan 0.000 0.237 400 P C 0.871 177.981 177.300 -0.317 0.000 1.178 400 P CA 0.378 62.996 63.100 -0.804 0.000 0.766 400 P CB 0.142 31.292 31.700 -0.916 0.000 0.876 401 S N -1.036 114.528 115.700 -0.227 0.000 2.607 401 S HA 0.074 4.544 4.470 -0.000 0.000 0.224 401 S C 1.431 175.932 174.600 -0.165 0.000 0.969 401 S CA 0.265 58.370 58.200 -0.159 0.000 0.927 401 S CB -0.951 62.175 63.200 -0.123 0.000 0.772 401 S HN 0.143 nan 8.310 nan 0.000 0.533 402 L N 0.248 121.354 121.223 -0.195 0.000 3.086 402 L HA 0.519 4.859 4.340 -0.000 0.000 0.274 402 L C 0.840 177.565 176.870 -0.241 0.000 1.184 402 L CA -0.125 54.555 54.840 -0.267 0.000 1.002 402 L CB 0.795 42.637 42.059 -0.361 0.000 1.383 402 L HN 0.462 nan 8.230 nan 0.000 0.582 403 G N 0.032 108.781 108.800 -0.085 0.000 2.623 403 G HA2 0.427 4.387 3.960 -0.000 0.000 0.290 403 G HA3 0.427 4.387 3.960 -0.000 0.000 0.290 403 G C -1.777 173.174 174.900 0.084 0.000 1.437 403 G CA -0.578 44.570 45.100 0.080 0.000 0.798 403 G HN -0.154 nan 8.290 nan 0.000 0.488 404 M N 1.397 121.071 119.600 0.123 0.000 2.108 404 M HA 0.430 4.910 4.480 -0.000 0.000 0.354 404 M C -2.405 173.993 176.300 0.163 0.000 1.229 404 M CA -1.845 53.494 55.300 0.065 0.000 1.081 404 M CB 1.708 34.321 32.600 0.021 0.000 1.606 404 M HN 0.088 nan 8.290 nan 0.000 0.467 405 P HA -0.020 nan 4.420 nan 0.000 0.267 405 P C -1.487 175.945 177.300 0.220 0.000 1.209 405 P CA 0.414 63.684 63.100 0.284 0.000 0.763 405 P CB 0.086 31.844 31.700 0.096 0.000 0.816 406 H N 4.350 123.508 119.070 0.148 0.000 2.911 406 H HA 0.319 4.875 4.556 -0.000 0.000 0.273 406 H C -0.236 175.185 175.328 0.156 0.000 1.157 406 H CA -0.709 55.387 56.048 0.080 0.000 1.402 406 H CB -0.155 29.670 29.762 0.105 0.000 1.463 406 H HN 0.307 nan 8.280 nan 0.000 0.475 407 I N 6.315 127.038 120.570 0.256 0.000 2.371 407 I HA 0.088 4.258 4.170 -0.000 0.000 0.290 407 I C -0.527 175.591 176.117 0.000 0.000 1.028 407 I CA -0.113 61.291 61.300 0.174 0.000 1.345 407 I CB 0.550 38.610 38.000 0.099 0.000 1.407 407 I HN 0.474 nan 8.210 nan 0.000 0.501 408 F N 3.777 123.695 119.950 -0.053 0.000 2.450 408 F HA 0.489 5.016 4.527 -0.000 0.000 0.332 408 F C 0.534 176.226 175.800 -0.179 0.000 1.093 408 F CA -0.234 57.639 58.000 -0.213 0.000 1.003 408 F CB 1.802 40.472 39.000 -0.550 0.000 1.151 408 F HN 0.364 nan 8.300 nan 0.000 0.474 409 S N 1.394 116.938 115.700 -0.259 0.000 2.634 409 S HA 0.544 5.014 4.470 -0.000 0.000 0.296 409 S C -1.349 173.064 174.600 -0.312 0.000 1.104 409 S CA -0.889 57.102 58.200 -0.347 0.000 0.920 409 S CB 2.179 64.944 63.200 -0.726 0.000 1.111 409 S HN 0.621 nan 8.310 nan 0.000 0.493 410 Q N 1.242 120.998 119.800 -0.074 0.000 2.305 410 Q HA 0.534 4.873 4.340 -0.000 0.000 0.271 410 Q C -1.561 174.539 176.000 0.166 0.000 1.046 410 Q CA -0.521 55.325 55.803 0.072 0.000 0.798 410 Q CB 1.164 29.982 28.738 0.133 0.000 1.286 410 Q HN 0.674 nan 8.270 nan 0.000 0.435 411 I N 5.202 125.891 120.570 0.199 0.000 2.496 411 I HA 0.076 4.246 4.170 -0.000 0.000 0.285 411 I C 0.393 176.609 176.117 0.164 0.000 1.080 411 I CA 0.123 61.524 61.300 0.167 0.000 1.404 411 I CB 0.378 38.506 38.000 0.213 0.000 1.403 411 I HN 0.745 nan 8.210 nan 0.000 0.539 412 F N 2.002 122.002 119.950 0.084 0.000 2.752 412 F HA 0.452 4.979 4.527 -0.000 0.000 0.310 412 F C 0.117 175.948 175.800 0.051 0.000 1.097 412 F CA -0.439 57.590 58.000 0.048 0.000 1.238 412 F CB 0.476 39.492 39.000 0.027 0.000 1.061 412 F HN 0.260 nan 8.300 nan 0.000 0.591 413 D N 1.421 121.545 120.400 -0.460 0.000 2.977 413 D HA 0.143 4.783 4.640 -0.000 0.000 0.220 413 D C 0.525 176.678 176.300 -0.246 0.000 1.267 413 D CA -0.410 53.434 54.000 -0.259 0.000 0.884 413 D CB 2.060 42.718 40.800 -0.237 0.000 1.667 413 D HN 0.278 nan 8.370 nan 0.000 0.536 414 K N 1.838 122.169 120.400 -0.114 0.000 2.281 414 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 414 K C 1.142 177.681 176.600 -0.102 0.000 1.046 414 K CA 1.451 57.680 56.287 -0.097 0.000 0.938 414 K CB 0.011 32.466 32.500 -0.075 0.000 0.737 414 K HN 0.154 nan 8.250 nan 0.000 0.458 415 A N 0.918 123.676 122.820 -0.103 0.000 2.275 415 A HA 0.080 4.400 4.320 -0.000 0.000 0.212 415 A C -0.144 177.385 177.584 -0.091 0.000 1.201 415 A CA -0.126 51.867 52.037 -0.074 0.000 0.843 415 A CB 0.108 19.084 19.000 -0.040 0.000 0.873 415 A HN 0.248 nan 8.150 nan 0.000 0.492 416 E N 0.160 120.248 120.200 -0.187 0.000 2.312 416 E HA 0.280 4.630 4.350 -0.000 0.000 0.267 416 E C -1.528 174.953 176.600 -0.198 0.000 0.894 416 E CA -0.820 55.460 56.400 -0.200 0.000 0.773 416 E CB 1.098 30.610 29.700 -0.313 0.000 1.241 416 E HN 0.196 nan 8.360 nan 0.000 0.432 417 D N 0.373 120.740 120.400 -0.054 0.000 2.419 417 D HA 0.149 4.789 4.640 -0.000 0.000 0.236 417 D C 0.257 176.589 176.300 0.053 0.000 1.165 417 D CA 0.450 54.474 54.000 0.042 0.000 0.882 417 D CB 0.650 41.512 40.800 0.104 0.000 1.201 417 D HN 0.477 nan 8.370 nan 0.000 0.443 418 G N 1.078 109.998 108.800 0.201 0.000 2.614 418 G HA2 0.289 4.249 3.960 -0.000 0.000 0.239 418 G HA3 0.289 4.249 3.960 -0.000 0.000 0.239 418 G C -0.297 174.781 174.900 0.298 0.000 1.240 418 G CA -0.542 44.691 45.100 0.222 0.000 0.842 418 G HN 0.446 nan 8.290 nan 0.000 0.584 419 V N 2.850 123.005 119.914 0.400 0.000 2.607 419 V HA 0.369 4.489 4.120 -0.000 0.000 0.289 419 V C 0.515 176.693 176.094 0.139 0.000 1.053 419 V CA -0.881 61.581 62.300 0.269 0.000 0.996 419 V CB 0.884 32.797 31.823 0.150 0.000 0.995 419 V HN 0.519 nan 8.190 nan 0.000 0.476 420 L N 7.742 129.038 121.223 0.120 0.000 2.418 420 L HA 0.260 4.599 4.340 -0.000 0.000 0.274 420 L C 0.986 177.940 176.870 0.140 0.000 1.135 420 L CA 0.248 55.159 54.840 0.118 0.000 0.870 420 L CB 0.520 42.659 42.059 0.133 0.000 1.154 420 L HN 0.785 nan 8.230 nan 0.000 0.462 421 I N -0.019 120.657 120.570 0.178 0.000 4.154 421 I HA 0.595 4.765 4.170 -0.000 0.000 0.334 421 I C 0.458 176.732 176.117 0.262 0.000 1.371 421 I CA -0.156 61.278 61.300 0.223 0.000 1.110 421 I CB 0.631 38.808 38.000 0.296 0.000 1.085 421 I HN 0.521 nan 8.210 nan 0.000 0.398 422 A N 1.834 124.821 122.820 0.278 0.000 2.599 422 A HA 0.781 5.101 4.320 -0.000 0.000 0.294 422 A C -3.174 174.600 177.584 0.317 0.000 1.055 422 A CA -0.911 51.291 52.037 0.274 0.000 0.683 422 A CB 0.999 20.179 19.000 0.301 0.000 1.278 422 A HN 0.006 nan 8.150 nan 0.000 0.412 423 P HA 0.578 nan 4.420 nan 0.000 0.290 423 P C -0.121 177.337 177.300 0.263 0.000 1.283 423 P CA -0.178 63.067 63.100 0.241 0.000 0.869 423 P CB 1.732 33.544 31.700 0.187 0.000 1.100 424 A N 3.709 126.611 122.820 0.136 0.000 2.531 424 A HA 0.216 4.536 4.320 -0.000 0.000 0.236 424 A C -1.454 176.161 177.584 0.051 0.000 1.062 424 A CA -0.549 51.520 52.037 0.054 0.000 0.760 424 A CB -1.094 17.920 19.000 0.025 0.000 0.995 424 A HN 0.475 nan 8.150 nan 0.000 0.501 425 P HA 0.164 nan 4.420 nan 0.000 0.249 425 P C -0.634 176.393 177.300 -0.455 0.000 1.583 425 P CA 0.463 63.330 63.100 -0.388 0.000 0.988 425 P CB -0.071 31.359 31.700 -0.450 0.000 1.530 426 Y N -0.278 120.082 120.300 0.099 0.000 2.467 426 Y HA 0.277 4.827 4.550 -0.000 0.000 0.250 426 Y C 1.038 176.990 175.900 0.086 0.000 1.155 426 Y CA -0.614 57.538 58.100 0.086 0.000 1.249 426 Y CB 0.053 38.577 38.460 0.106 0.000 1.146 426 Y HN -0.135 nan 8.280 nan 0.000 0.524 427 K N 0.905 121.406 120.400 0.168 0.000 2.382 427 K HA 0.060 4.380 4.320 -0.000 0.000 0.275 427 K C 0.735 177.395 176.600 0.100 0.000 1.009 427 K CA -0.067 56.302 56.287 0.136 0.000 0.970 427 K CB 0.767 33.328 32.500 0.101 0.000 0.934 427 K HN -0.105 nan 8.250 nan 0.000 0.479 428 K N 0.592 121.047 120.400 0.091 0.000 2.367 428 K HA 0.227 4.547 4.320 -0.000 0.000 0.195 428 K C 0.082 176.694 176.600 0.021 0.000 1.060 428 K CA 0.165 56.484 56.287 0.054 0.000 1.022 428 K CB 1.156 33.690 32.500 0.057 0.000 0.894 428 K HN 0.669 nan 8.250 nan 0.000 0.540 429 A N -0.255 122.586 122.820 0.035 0.000 2.581 429 A HA 0.691 5.011 4.320 -0.000 0.000 0.290 429 A C -0.553 177.065 177.584 0.057 0.000 1.119 429 A CA -0.304 51.742 52.037 0.015 0.000 0.670 429 A CB 0.824 19.805 19.000 -0.031 0.000 1.280 429 A HN 0.063 nan 8.150 nan 0.000 0.425 430 G N -0.843 107.987 108.800 0.051 0.000 2.451 430 G HA2 0.527 4.487 3.960 -0.000 0.000 0.303 430 G HA3 0.527 4.487 3.960 -0.000 0.000 0.303 430 G C -0.325 174.653 174.900 0.131 0.000 1.166 430 G CA -0.531 44.626 45.100 0.096 0.000 0.884 430 G HN 1.089 nan 8.290 nan 0.000 0.514 431 F N 0.496 120.474 119.950 0.047 0.000 2.607 431 F HA 0.322 4.849 4.527 -0.000 0.000 0.374 431 F C 0.549 176.373 175.800 0.041 0.000 1.104 431 F CA 0.344 58.380 58.000 0.060 0.000 1.296 431 F CB 0.591 39.611 39.000 0.033 0.000 1.085 431 F HN 0.190 nan 8.300 nan 0.000 0.584 432 K N 7.368 127.329 120.400 -0.732 0.000 2.324 432 K HA 0.293 4.613 4.320 -0.000 0.000 0.253 432 K C -0.437 175.672 176.600 -0.818 0.000 0.932 432 K CA -1.028 54.947 56.287 -0.520 0.000 0.799 432 K CB 1.904 34.242 32.500 -0.269 0.000 1.154 432 K HN 0.774 nan 8.250 nan 0.000 0.425 433 M N 4.393 123.763 119.600 -0.384 0.000 2.286 433 M HA 0.037 4.517 4.480 -0.000 0.000 0.365 433 M C -2.176 173.900 176.300 -0.373 0.000 1.443 433 M CA -0.517 54.645 55.300 -0.229 0.000 0.951 433 M CB 0.345 32.917 32.600 -0.047 0.000 1.961 433 M HN 0.257 nan 8.290 nan 0.000 0.468 434 P HA 0.101 nan 4.420 nan 0.000 0.269 434 P C -2.218 174.709 177.300 -0.622 0.000 1.215 434 P CA -0.923 61.688 63.100 -0.814 0.000 0.780 434 P CB -0.073 30.549 31.700 -1.796 0.000 0.898 435 P HA -0.123 nan 4.420 nan 0.000 0.222 435 P C 0.805 178.102 177.300 -0.006 0.000 1.147 435 P CA 1.318 64.351 63.100 -0.112 0.000 0.790 435 P CB -0.328 31.391 31.700 0.031 0.000 0.780 436 W N -1.553 119.810 121.300 0.105 0.000 3.047 436 W HA 0.317 4.977 4.660 -0.000 0.000 0.250 436 W C 0.915 177.499 176.519 0.108 0.000 1.314 436 W CA -0.358 57.045 57.345 0.097 0.000 1.540 436 W CB -1.263 28.277 29.460 0.133 0.000 1.127 436 W HN -0.253 nan 8.180 nan 0.000 0.679 437 M N 0.000 119.498 119.600 -0.170 0.000 2.572 437 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 437 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 437 M CB 0.000 32.569 32.600 -0.053 0.000 1.302 437 M HN 0.000 nan 8.290 nan 0.000 0.411