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 1qdb_1_B DATA FIRST_RESID 42 DATA SEQUENCE GIAGKEKSEE WAKYYPRQFD SWKKTKEYDS FTDMLAKDPA LVIAWSGYAF DATA SEQUENCE SKDYNSPRGH YYALQDNVNS LRTGAPVDAK TGPLPTACWT CKSPDVPRLI DATA SEQUENCE EEDGELEYFT GKWAKYGSQI VNVIGCANCH DDKTAELKVR VPHLNRGLQA DATA SEQUENCE AGLKTFEEST HQDKRTLVCA QCHVEYYFKK TEWKDAKGAD KTAMVVTLPW DATA SEQUENCE ANGVGKDGNA GVEGMIKYYD EINFSDWTHN ISKTPMLKAQ HPGFEFWKSG DATA SEQUENCE IHGQKGVSCA DCHMPYTQEG SVKYSDHQVK ENPLDSMDQS CMNCHRESES DATA SEQUENCE KLRGIVHQKY ERKEFLNKVA FDNIGKAHLE TGKAIEAGAS DEELKEVRKL DATA SEQUENCE IRHGQFKADM AIAAHGNYFH APEETLRLLA AGSDDAQKAR LLLVKILAKH DATA SEQUENCE GVMDYIAPDF DTKDKAQKLA KVDIAALAAE KMKFKQTLEQ EWKKEAKAKG DATA SEQUENCE RANPELYKDV DTINDGKSSW NKK 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 42 G HA2 0.000 nan 3.960 nan 0.000 0.244 42 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 42 G C 0.000 174.701 174.900 -0.332 0.000 0.946 42 G CA 0.000 44.945 45.100 -0.258 0.000 0.502 43 I N 1.276 121.622 120.570 -0.372 0.000 2.410 43 I HA 0.552 4.723 4.170 0.001 0.000 0.286 43 I C 0.669 176.653 176.117 -0.221 0.000 1.009 43 I CA -0.838 60.234 61.300 -0.380 0.000 1.111 43 I CB 1.809 39.379 38.000 -0.716 0.000 1.262 43 I HN 0.723 nan 8.210 nan 0.000 0.443 44 A N 4.285 127.023 122.820 -0.136 0.000 2.425 44 A HA 0.542 4.863 4.320 0.001 0.000 0.249 44 A C 1.150 178.702 177.584 -0.054 0.000 1.084 44 A CA 0.475 52.463 52.037 -0.081 0.000 0.781 44 A CB 0.044 19.009 19.000 -0.059 0.000 1.019 44 A HN 1.257 nan 8.150 nan 0.000 0.490 45 G N 1.969 110.751 108.800 -0.030 0.000 2.295 45 G HA2 -0.318 3.642 3.960 0.001 0.000 0.287 45 G HA3 -0.318 3.642 3.960 0.001 0.000 0.287 45 G C 0.691 175.625 174.900 0.056 0.000 1.055 45 G CA 0.820 45.924 45.100 0.005 0.000 0.922 45 G HN 1.368 nan 8.290 nan 0.000 0.503 46 K N -0.826 119.610 120.400 0.059 0.000 2.360 46 K HA -0.053 4.267 4.320 0.001 0.000 0.201 46 K C 1.655 178.469 176.600 0.356 0.000 1.046 46 K CA 1.711 58.139 56.287 0.234 0.000 0.940 46 K CB -0.017 32.585 32.500 0.170 0.000 0.748 46 K HN 0.345 nan 8.250 nan 0.000 0.465 47 E N 1.398 121.686 120.200 0.147 0.000 2.268 47 E HA -0.024 4.326 4.350 0.001 0.000 0.195 47 E C -0.154 176.497 176.600 0.086 0.000 0.995 47 E CA 0.918 57.361 56.400 0.071 0.000 0.836 47 E CB 0.087 29.781 29.700 -0.009 0.000 0.763 47 E HN 0.294 nan 8.360 nan 0.000 0.491 48 K N 0.721 121.205 120.400 0.141 0.000 2.231 48 K HA 0.234 4.555 4.320 0.001 0.000 0.275 48 K C 0.554 177.293 176.600 0.232 0.000 1.105 48 K CA -0.144 56.241 56.287 0.164 0.000 0.931 48 K CB 1.121 33.708 32.500 0.145 0.000 1.296 48 K HN -0.072 nan 8.250 nan 0.000 0.446 49 S N 2.351 118.120 115.700 0.115 0.000 2.402 49 S HA -0.192 4.279 4.470 0.001 0.000 0.233 49 S C 1.673 176.409 174.600 0.227 0.000 1.030 49 S CA 1.489 59.653 58.200 -0.060 0.000 1.003 49 S CB -0.097 62.729 63.200 -0.622 0.000 0.813 49 S HN 0.725 nan 8.310 nan 0.000 0.477 50 E N 1.414 121.803 120.200 0.315 0.000 2.331 50 E HA -0.200 4.150 4.350 0.001 0.000 0.199 50 E C 1.086 177.634 176.600 -0.087 0.000 1.008 50 E CA 0.907 57.325 56.400 0.030 0.000 0.843 50 E CB -0.312 29.481 29.700 0.154 0.000 0.761 50 E HN 0.460 nan 8.360 nan 0.000 0.507 51 E N -0.090 120.187 120.200 0.127 0.000 2.358 51 E HA -0.090 4.261 4.350 0.001 0.000 0.195 51 E C 1.216 177.907 176.600 0.151 0.000 1.010 51 E CA 0.502 56.959 56.400 0.094 0.000 0.856 51 E CB -0.207 29.552 29.700 0.098 0.000 0.795 51 E HN 0.500 nan 8.360 nan 0.000 0.504 52 W N 0.849 122.134 121.300 -0.026 0.000 2.863 52 W HA 0.239 4.899 4.660 0.001 0.000 0.258 52 W C 2.306 178.830 176.519 0.008 0.000 1.298 52 W CA 0.325 57.733 57.345 0.103 0.000 1.451 52 W CB -0.576 28.950 29.460 0.110 0.000 1.107 52 W HN 0.021 nan 8.180 nan 0.000 0.641 53 A N 2.046 124.800 122.820 -0.110 0.000 1.903 53 A HA -0.324 3.996 4.320 0.001 0.000 0.219 53 A C 2.097 179.562 177.584 -0.198 0.000 1.191 53 A CA 2.691 54.525 52.037 -0.338 0.000 0.638 53 A CB -0.966 17.482 19.000 -0.920 0.000 0.823 53 A HN 0.459 nan 8.150 nan 0.000 0.451 54 K N -1.863 118.362 120.400 -0.292 0.000 2.211 54 K HA -0.188 4.133 4.320 0.001 0.000 0.204 54 K C 1.604 177.901 176.600 -0.505 0.000 1.047 54 K CA 1.907 57.942 56.287 -0.421 0.000 0.935 54 K CB -0.485 31.672 32.500 -0.572 0.000 0.728 54 K HN 0.553 nan 8.250 nan 0.000 0.452 55 Y N -0.536 119.594 120.300 -0.283 0.000 2.389 55 Y HA 0.088 4.639 4.550 0.001 0.000 0.292 55 Y C 0.313 175.789 175.900 -0.707 0.000 1.117 55 Y CA 0.108 57.873 58.100 -0.558 0.000 1.195 55 Y CB 0.363 38.342 38.460 -0.801 0.000 1.076 55 Y HN -0.038 nan 8.280 nan 0.000 0.548 56 Y N 0.472 120.858 120.300 0.144 0.000 2.584 56 Y HA 0.324 4.875 4.550 0.001 0.000 0.358 56 Y C -1.969 173.961 175.900 0.049 0.000 1.028 56 Y CA -3.485 54.656 58.100 0.068 0.000 1.148 56 Y CB 0.305 38.812 38.460 0.078 0.000 1.126 56 Y HN -0.066 nan 8.280 nan 0.000 0.658 57 P HA -0.189 nan 4.420 nan 0.000 0.216 57 P C 1.055 178.417 177.300 0.104 0.000 1.150 57 P CA 1.627 64.786 63.100 0.098 0.000 0.837 57 P CB 0.504 32.212 31.700 0.013 0.000 0.786 58 R N -0.300 120.166 120.500 -0.057 0.000 2.075 58 R HA -0.093 4.248 4.340 0.001 0.000 0.232 58 R C 2.626 178.872 176.300 -0.091 0.000 1.126 58 R CA 1.323 57.282 56.100 -0.234 0.000 0.963 58 R CB -0.656 29.140 30.300 -0.840 0.000 0.858 58 R HN 0.209 nan 8.270 nan 0.000 0.435 59 Q N 0.064 119.813 119.800 -0.086 0.000 2.079 59 Q HA -0.113 4.228 4.340 0.001 0.000 0.200 59 Q C 1.707 177.720 176.000 0.021 0.000 0.974 59 Q CA 1.418 57.139 55.803 -0.137 0.000 0.840 59 Q CB -0.313 28.139 28.738 -0.477 0.000 0.898 59 Q HN 0.270 nan 8.270 nan 0.000 0.430 60 F N 1.469 121.428 119.950 0.014 0.000 2.102 60 F HA -0.220 4.308 4.527 0.001 0.000 0.298 60 F C 1.361 177.343 175.800 0.302 0.000 1.105 60 F CA 1.578 59.651 58.000 0.123 0.000 1.239 60 F CB -0.090 38.965 39.000 0.092 0.000 0.991 60 F HN 0.037 nan 8.300 nan 0.000 0.474 61 D N -0.113 120.454 120.400 0.278 0.000 2.144 61 D HA -0.160 4.481 4.640 0.001 0.000 0.199 61 D C 2.517 178.886 176.300 0.115 0.000 0.984 61 D CA 1.708 55.819 54.000 0.184 0.000 0.834 61 D CB -0.552 40.372 40.800 0.206 0.000 0.955 61 D HN 0.444 nan 8.370 nan 0.000 0.465 62 S N -0.524 115.292 115.700 0.192 0.000 2.395 62 S HA -0.140 4.331 4.470 0.001 0.000 0.225 62 S C 1.988 176.706 174.600 0.196 0.000 1.027 62 S CA 0.414 58.740 58.200 0.210 0.000 0.965 62 S CB -0.970 62.436 63.200 0.344 0.000 0.812 62 S HN 0.498 nan 8.310 nan 0.000 0.482 63 W N 2.733 124.053 121.300 0.033 0.000 2.338 63 W HA -0.039 4.622 4.660 0.001 0.000 0.304 63 W C 2.191 178.660 176.519 -0.083 0.000 1.212 63 W CA 1.580 58.935 57.345 0.017 0.000 1.264 63 W CB -0.228 29.201 29.460 -0.051 0.000 1.142 63 W HN 0.250 nan 8.180 nan 0.000 0.512 64 K N 0.633 120.947 120.400 -0.143 0.000 2.211 64 K HA -0.131 4.190 4.320 0.001 0.000 0.203 64 K C 1.804 178.169 176.600 -0.391 0.000 1.050 64 K CA 1.285 57.342 56.287 -0.383 0.000 0.945 64 K CB -0.164 32.237 32.500 -0.164 0.000 0.732 64 K HN 0.047 nan 8.250 nan 0.000 0.451 65 K N -0.004 120.240 120.400 -0.260 0.000 2.574 65 K HA -0.061 4.260 4.320 0.001 0.000 0.193 65 K C 1.383 177.714 176.600 -0.449 0.000 1.035 65 K CA 1.333 57.438 56.287 -0.304 0.000 0.982 65 K CB 0.049 32.442 32.500 -0.178 0.000 0.795 65 K HN 0.343 nan 8.250 nan 0.000 0.491 66 T N -1.142 113.164 114.554 -0.413 0.000 3.113 66 T HA -0.094 4.257 4.350 0.001 0.000 0.263 66 T C 1.639 176.115 174.700 -0.373 0.000 1.143 66 T CA 0.592 62.476 62.100 -0.360 0.000 1.090 66 T CB 0.003 68.815 68.868 -0.093 0.000 0.922 66 T HN 0.165 nan 8.240 nan 0.000 0.521 67 K N 1.517 121.543 120.400 -0.623 0.000 2.211 67 K HA -0.168 4.153 4.320 0.001 0.000 0.204 67 K C 1.869 178.305 176.600 -0.272 0.000 1.047 67 K CA 1.471 57.257 56.287 -0.836 0.000 0.935 67 K CB -0.168 31.549 32.500 -1.305 0.000 0.728 67 K HN 0.540 nan 8.250 nan 0.000 0.452 68 E N -0.369 119.599 120.200 -0.387 0.000 2.268 68 E HA -0.141 4.210 4.350 0.001 0.000 0.195 68 E C -0.248 176.256 176.600 -0.159 0.000 0.995 68 E CA 0.490 56.706 56.400 -0.308 0.000 0.836 68 E CB 0.028 29.472 29.700 -0.427 0.000 0.763 68 E HN 0.296 nan 8.360 nan 0.000 0.491 69 Y N 1.731 122.064 120.300 0.055 0.000 2.736 69 Y HA 0.062 4.613 4.550 0.001 0.000 0.339 69 Y C 0.574 176.535 175.900 0.101 0.000 1.301 69 Y CA -1.204 56.929 58.100 0.056 0.000 1.676 69 Y CB -0.384 38.106 38.460 0.050 0.000 1.725 69 Y HN 0.036 nan 8.280 nan 0.000 0.466 70 D N -2.078 118.382 120.400 0.099 0.000 2.340 70 D HA 0.067 4.707 4.640 0.001 0.000 0.217 70 D C -0.172 175.963 176.300 -0.276 0.000 1.081 70 D CA 0.002 53.890 54.000 -0.186 0.000 0.842 70 D CB 0.217 40.931 40.800 -0.143 0.000 0.934 70 D HN 0.103 nan 8.370 nan 0.000 0.511 71 S N 0.208 115.817 115.700 -0.153 0.000 2.501 71 S HA 0.653 5.124 4.470 0.001 0.000 0.301 71 S C -0.548 173.972 174.600 -0.133 0.000 1.096 71 S CA -0.874 57.179 58.200 -0.245 0.000 1.063 71 S CB 0.949 64.049 63.200 -0.167 0.000 1.042 71 S HN 0.316 nan 8.310 nan 0.000 0.494 72 F N -0.903 118.982 119.950 -0.108 0.000 2.620 72 F HA 0.830 5.358 4.527 0.001 0.000 0.320 72 F C -0.443 175.297 175.800 -0.100 0.000 1.069 72 F CA -1.072 56.862 58.000 -0.111 0.000 0.953 72 F CB 0.566 39.496 39.000 -0.115 0.000 1.322 72 F HN 0.302 nan 8.300 nan 0.000 0.479 73 T N 1.019 115.733 114.554 0.266 0.000 2.823 73 T HA 0.228 4.579 4.350 0.001 0.000 0.279 73 T C -1.245 173.568 174.700 0.188 0.000 0.998 73 T CA -0.383 61.816 62.100 0.165 0.000 0.994 73 T CB 1.058 69.961 68.868 0.058 0.000 0.960 73 T HN 0.679 nan 8.240 nan 0.000 0.448 74 D N 3.789 124.303 120.400 0.190 0.000 2.359 74 D HA 0.054 4.695 4.640 0.001 0.000 0.250 74 D C 1.118 177.473 176.300 0.092 0.000 1.264 74 D CA -0.382 53.697 54.000 0.131 0.000 0.911 74 D CB 0.565 41.456 40.800 0.152 0.000 1.056 74 D HN 0.250 nan 8.370 nan 0.000 0.499 75 M N 3.501 123.132 119.600 0.052 0.000 2.374 75 M HA -0.078 4.403 4.480 0.001 0.000 0.264 75 M C 1.783 178.200 176.300 0.196 0.000 1.067 75 M CA 0.718 56.096 55.300 0.131 0.000 1.103 75 M CB -0.487 32.208 32.600 0.158 0.000 1.402 75 M HN 0.498 nan 8.290 nan 0.000 0.444 76 L N -0.610 120.742 121.223 0.216 0.000 2.156 76 L HA -0.080 4.260 4.340 0.001 0.000 0.208 76 L C 2.645 179.595 176.870 0.133 0.000 1.095 76 L CA 0.899 55.856 54.840 0.195 0.000 0.770 76 L CB -0.910 41.276 42.059 0.213 0.000 0.914 76 L HN 0.239 nan 8.230 nan 0.000 0.439 77 A N 0.149 123.041 122.820 0.120 0.000 1.930 77 A HA -0.176 4.144 4.320 0.001 0.000 0.215 77 A C 2.405 180.041 177.584 0.086 0.000 1.176 77 A CA 1.379 53.474 52.037 0.097 0.000 0.632 77 A CB -0.244 18.810 19.000 0.090 0.000 0.819 77 A HN 0.269 nan 8.150 nan 0.000 0.445 78 K N -0.459 119.995 120.400 0.090 0.000 2.025 78 K HA -0.106 4.215 4.320 0.001 0.000 0.207 78 K C -0.593 176.051 176.600 0.074 0.000 1.049 78 K CA 1.509 57.844 56.287 0.080 0.000 0.933 78 K CB 0.054 32.607 32.500 0.088 0.000 0.714 78 K HN 0.301 nan 8.250 nan 0.000 0.438 79 D N 0.947 121.391 120.400 0.074 0.000 2.412 79 D HA 0.115 4.756 4.640 0.001 0.000 0.276 79 D C -2.077 174.251 176.300 0.046 0.000 1.196 79 D CA -1.513 52.515 54.000 0.047 0.000 0.905 79 D CB 1.641 42.437 40.800 -0.007 0.000 1.081 79 D HN 0.159 nan 8.370 nan 0.000 0.502 80 P HA -0.143 nan 4.420 nan 0.000 0.226 80 P C 1.253 178.614 177.300 0.103 0.000 1.146 80 P CA 0.512 63.679 63.100 0.113 0.000 0.773 80 P CB 0.456 32.246 31.700 0.150 0.000 0.772 81 A N 0.270 123.167 122.820 0.129 0.000 2.019 81 A HA -0.128 4.193 4.320 0.001 0.000 0.219 81 A C 2.326 179.796 177.584 -0.190 0.000 1.164 81 A CA 1.054 53.111 52.037 0.033 0.000 0.644 81 A CB -1.494 17.641 19.000 0.224 0.000 0.805 81 A HN 0.165 nan 8.150 nan 0.000 0.449 82 L N -0.658 120.385 121.223 -0.299 0.000 2.131 82 L HA -0.171 4.170 4.340 0.001 0.000 0.210 82 L C 2.466 179.046 176.870 -0.483 0.000 1.092 82 L CA 0.949 55.364 54.840 -0.709 0.000 0.759 82 L CB -0.618 40.986 42.059 -0.758 0.000 0.903 82 L HN 0.249 nan 8.230 nan 0.000 0.435 83 V N 0.013 119.844 119.914 -0.139 0.000 2.295 83 V HA -0.293 3.827 4.120 0.001 0.000 0.246 83 V C 2.430 178.500 176.094 -0.039 0.000 1.049 83 V CA 1.500 63.804 62.300 0.007 0.000 1.024 83 V CB -0.376 31.478 31.823 0.051 0.000 0.648 83 V HN 0.286 nan 8.190 nan 0.000 0.447 84 I N 0.685 121.173 120.570 -0.137 0.000 2.226 84 I HA -0.197 3.974 4.170 0.001 0.000 0.245 84 I C 2.747 178.853 176.117 -0.017 0.000 1.100 84 I CA 1.888 63.105 61.300 -0.138 0.000 1.374 84 I CB -1.790 35.961 38.000 -0.416 0.000 1.057 84 I HN 0.308 nan 8.210 nan 0.000 0.413 85 A N 0.216 122.974 122.820 -0.103 0.000 1.908 85 A HA -0.198 4.123 4.320 0.001 0.000 0.218 85 A C 1.680 179.397 177.584 0.222 0.000 1.181 85 A CA 1.351 53.381 52.037 -0.013 0.000 0.627 85 A CB -0.773 18.092 19.000 -0.226 0.000 0.818 85 A HN 0.571 nan 8.150 nan 0.000 0.445 86 W N 0.380 121.787 121.300 0.180 0.000 3.194 86 W HA 0.437 5.097 4.660 0.001 0.000 0.408 86 W C 0.761 177.235 176.519 -0.075 0.000 1.072 86 W CA -1.007 56.376 57.345 0.064 0.000 1.953 86 W CB -1.312 28.100 29.460 -0.080 0.000 1.091 86 W HN 0.219 nan 8.180 nan 0.000 0.699 87 S N 0.539 116.259 115.700 0.032 0.000 2.546 87 S HA 0.341 4.812 4.470 0.001 0.000 0.290 87 S C 1.377 175.866 174.600 -0.187 0.000 1.290 87 S CA 1.644 59.734 58.200 -0.184 0.000 1.069 87 S CB 0.305 63.318 63.200 -0.311 0.000 0.846 87 S HN 0.682 nan 8.310 nan 0.000 0.495 88 G N 2.912 111.666 108.800 -0.076 0.000 2.175 88 G HA2 -0.234 3.727 3.960 0.001 0.000 0.244 88 G HA3 -0.234 3.727 3.960 0.001 0.000 0.244 88 G C -0.345 174.538 174.900 -0.027 0.000 0.982 88 G CA 0.391 45.512 45.100 0.035 0.000 0.641 88 G HN 0.791 nan 8.290 nan 0.000 0.527 89 Y N -0.304 119.702 120.300 -0.489 0.000 2.576 89 Y HA 0.669 5.220 4.550 0.001 0.000 0.346 89 Y C 1.240 176.908 175.900 -0.387 0.000 1.018 89 Y CA -0.004 57.664 58.100 -0.721 0.000 1.050 89 Y CB 1.433 38.873 38.460 -1.699 0.000 1.280 89 Y HN 0.340 nan 8.280 nan 0.000 0.474 90 A N 2.509 124.896 122.820 -0.722 0.000 1.948 90 A HA -0.205 4.116 4.320 0.001 0.000 0.220 90 A C 1.646 178.968 177.584 -0.435 0.000 1.177 90 A CA 1.843 53.532 52.037 -0.580 0.000 0.636 90 A CB -1.046 17.512 19.000 -0.737 0.000 0.815 90 A HN 0.725 nan 8.150 nan 0.000 0.449 91 F N 1.200 120.827 119.950 -0.537 0.000 2.408 91 F HA -0.135 4.393 4.527 0.001 0.000 0.300 91 F C 2.664 178.476 175.800 0.019 0.000 1.090 91 F CA 1.326 59.105 58.000 -0.369 0.000 1.427 91 F CB -0.261 38.183 39.000 -0.927 0.000 1.070 91 F HN 0.354 nan 8.300 nan 0.000 0.549 92 S N -0.978 114.821 115.700 0.166 0.000 2.522 92 S HA -0.051 4.420 4.470 0.001 0.000 0.227 92 S C 1.661 176.307 174.600 0.076 0.000 0.986 92 S CA 0.377 58.683 58.200 0.178 0.000 0.929 92 S CB -0.217 63.038 63.200 0.092 0.000 0.769 92 S HN 0.389 nan 8.310 nan 0.000 0.529 93 K N 0.529 120.918 120.400 -0.018 0.000 2.168 93 K HA 0.229 4.550 4.320 0.001 0.000 0.201 93 K C -0.242 176.338 176.600 -0.032 0.000 1.049 93 K CA 0.745 56.994 56.287 -0.063 0.000 0.974 93 K CB 0.151 32.549 32.500 -0.170 0.000 0.792 93 K HN 0.270 nan 8.250 nan 0.000 0.463 94 D N -1.041 119.325 120.400 -0.057 0.000 2.931 94 D HA 0.172 4.813 4.640 0.001 0.000 0.215 94 D C -2.109 174.193 176.300 0.003 0.000 1.297 94 D CA -0.580 53.411 54.000 -0.015 0.000 0.892 94 D CB 1.130 41.873 40.800 -0.094 0.000 1.642 94 D HN -0.055 nan 8.370 nan 0.000 0.560 95 Y N 3.583 123.858 120.300 -0.041 0.000 2.287 95 Y HA 0.427 4.978 4.550 0.001 0.000 0.321 95 Y C -1.756 174.165 175.900 0.034 0.000 1.173 95 Y CA -0.668 57.428 58.100 -0.007 0.000 1.124 95 Y CB 0.770 39.363 38.460 0.221 0.000 1.201 95 Y HN 0.235 nan 8.280 nan 0.000 0.421 96 N N 2.498 120.858 118.700 -0.567 0.000 2.402 96 N HA 0.463 5.204 4.740 0.001 0.000 0.294 96 N C -0.707 174.445 175.510 -0.597 0.000 1.203 96 N CA -0.546 52.167 53.050 -0.561 0.000 0.838 96 N CB 1.915 39.922 38.487 -0.801 0.000 1.306 96 N HN 0.617 nan 8.380 nan 0.000 0.510 97 S N 0.014 115.491 115.700 -0.372 0.000 2.600 97 S HA 0.441 4.912 4.470 0.001 0.000 0.265 97 S C -2.483 171.979 174.600 -0.228 0.000 1.325 97 S CA -0.759 57.197 58.200 -0.406 0.000 1.002 97 S CB 0.226 63.220 63.200 -0.343 0.000 0.921 97 S HN 0.296 nan 8.310 nan 0.000 0.554 98 P HA 0.411 nan 4.420 nan 0.000 0.274 98 P C -0.334 176.992 177.300 0.043 0.000 1.237 98 P CA -0.600 62.496 63.100 -0.005 0.000 0.793 98 P CB 0.482 32.228 31.700 0.076 0.000 0.977 99 R N -0.310 120.269 120.500 0.132 0.000 3.003 99 R HA 0.744 5.084 4.340 0.001 0.000 0.251 99 R C -0.024 176.439 176.300 0.273 0.000 1.265 99 R CA -1.152 55.057 56.100 0.182 0.000 1.026 99 R CB -0.161 30.261 30.300 0.203 0.000 1.307 99 R HN 0.401 nan 8.270 nan 0.000 0.475 100 G N -0.058 108.991 108.800 0.415 0.000 2.257 100 G HA2 -0.092 3.869 3.960 0.001 0.000 0.235 100 G HA3 -0.092 3.869 3.960 0.001 0.000 0.235 100 G C 0.170 175.293 174.900 0.373 0.000 1.225 100 G CA 0.124 45.488 45.100 0.440 0.000 0.878 100 G HN 0.761 nan 8.290 nan 0.000 0.505 101 H N 1.270 120.436 119.070 0.159 0.000 2.431 101 H HA -0.260 4.297 4.556 0.001 0.000 0.297 101 H C 1.897 177.196 175.328 -0.048 0.000 1.115 101 H CA 1.734 57.815 56.048 0.056 0.000 1.277 101 H CB 0.099 29.865 29.762 0.006 0.000 1.372 101 H HN 0.760 nan 8.280 nan 0.000 0.516 102 Y N 0.452 120.626 120.300 -0.211 0.000 2.241 102 Y HA -0.329 4.222 4.550 0.001 0.000 0.286 102 Y C 1.078 176.691 175.900 -0.479 0.000 1.166 102 Y CA 1.520 59.295 58.100 -0.542 0.000 1.203 102 Y CB -0.192 37.789 38.460 -0.798 0.000 0.977 102 Y HN 0.217 nan 8.280 nan 0.000 0.529 103 Y N -1.204 119.184 120.300 0.145 0.000 2.457 103 Y HA 0.330 4.880 4.550 0.001 0.000 0.263 103 Y C 2.112 178.068 175.900 0.094 0.000 1.164 103 Y CA 0.030 58.198 58.100 0.113 0.000 1.274 103 Y CB -0.678 37.903 38.460 0.202 0.000 1.097 103 Y HN 0.174 nan 8.280 nan 0.000 0.523 104 A N 0.705 123.635 122.820 0.183 0.000 1.873 104 A HA -0.209 4.112 4.320 0.001 0.000 0.218 104 A C 2.229 179.910 177.584 0.161 0.000 1.193 104 A CA 1.735 53.867 52.037 0.158 0.000 0.629 104 A CB -0.865 18.198 19.000 0.105 0.000 0.826 104 A HN 0.514 nan 8.150 nan 0.000 0.447 105 L N -1.326 119.981 121.223 0.140 0.000 2.027 105 L HA -0.211 4.130 4.340 0.001 0.000 0.206 105 L C 2.880 179.918 176.870 0.279 0.000 1.074 105 L CA 2.257 57.232 54.840 0.225 0.000 0.745 105 L CB -0.412 41.745 42.059 0.163 0.000 0.898 105 L HN 0.529 nan 8.230 nan 0.000 0.433 106 Q N 0.085 120.019 119.800 0.224 0.000 2.170 106 Q HA -0.225 4.116 4.340 0.001 0.000 0.203 106 Q C 1.625 177.792 176.000 0.277 0.000 0.976 106 Q CA 1.849 57.811 55.803 0.266 0.000 0.858 106 Q CB -0.082 28.799 28.738 0.238 0.000 0.907 106 Q HN 0.427 nan 8.270 nan 0.000 0.433 107 D N -0.578 119.967 120.400 0.242 0.000 2.183 107 D HA -0.124 4.516 4.640 0.001 0.000 0.203 107 D C 1.401 177.780 176.300 0.131 0.000 0.969 107 D CA 0.728 54.834 54.000 0.176 0.000 0.842 107 D CB -0.376 40.504 40.800 0.133 0.000 0.957 107 D HN 0.414 nan 8.370 nan 0.000 0.484 108 N N 0.761 119.555 118.700 0.157 0.000 2.120 108 N HA -0.127 4.613 4.740 0.001 0.000 0.188 108 N C 1.728 177.326 175.510 0.146 0.000 1.024 108 N CA 0.934 54.040 53.050 0.093 0.000 0.852 108 N CB 0.145 38.732 38.487 0.167 0.000 1.003 108 N HN -0.022 nan 8.380 nan 0.000 0.424 109 V N 1.675 121.830 119.914 0.401 0.000 2.453 109 V HA -0.120 4.000 4.120 0.001 0.000 0.247 109 V C 1.730 178.104 176.094 0.466 0.000 1.048 109 V CA 1.299 63.984 62.300 0.643 0.000 1.049 109 V CB -0.588 31.663 31.823 0.713 0.000 0.672 109 V HN 0.355 nan 8.190 nan 0.000 0.457 110 N N -0.131 118.779 118.700 0.350 0.000 2.354 110 N HA -0.015 4.726 4.740 0.001 0.000 0.179 110 N C 1.163 176.881 175.510 0.347 0.000 1.021 110 N CA 0.573 53.857 53.050 0.389 0.000 0.887 110 N CB -0.233 38.463 38.487 0.349 0.000 0.974 110 N HN 0.379 nan 8.380 nan 0.000 0.437 111 S N 0.390 116.159 115.700 0.115 0.000 2.560 111 S HA 0.076 4.546 4.470 0.001 0.000 0.284 111 S C 1.568 176.018 174.600 -0.251 0.000 1.327 111 S CA -0.388 57.787 58.200 -0.042 0.000 1.055 111 S CB 0.326 63.414 63.200 -0.187 0.000 0.868 111 S HN 0.164 nan 8.310 nan 0.000 0.506 112 L N 4.799 125.794 121.223 -0.380 0.000 2.265 112 L HA -0.078 4.262 4.340 0.001 0.000 0.215 112 L C 2.681 179.274 176.870 -0.462 0.000 1.117 112 L CA 0.923 55.441 54.840 -0.536 0.000 0.782 112 L CB -0.419 41.313 42.059 -0.544 0.000 0.914 112 L HN 0.703 nan 8.230 nan 0.000 0.441 113 R N -0.065 120.159 120.500 -0.460 0.000 2.105 113 R HA -0.136 4.205 4.340 0.001 0.000 0.239 113 R C 2.198 178.150 176.300 -0.579 0.000 1.135 113 R CA 1.925 57.707 56.100 -0.530 0.000 0.967 113 R CB -0.713 29.211 30.300 -0.627 0.000 0.861 113 R HN 0.498 nan 8.270 nan 0.000 0.442 114 T N -2.076 112.066 114.554 -0.685 0.000 3.118 114 T HA 0.194 4.544 4.350 0.001 0.000 0.260 114 T C 1.201 175.447 174.700 -0.758 0.000 1.139 114 T CA 0.282 61.784 62.100 -0.996 0.000 1.085 114 T CB 0.020 67.861 68.868 -1.712 0.000 0.934 114 T HN 0.482 nan 8.240 nan 0.000 0.518 115 G N 1.504 109.965 108.800 -0.565 0.000 2.601 115 G HA2 0.120 4.081 3.960 0.001 0.000 0.261 115 G HA3 0.120 4.081 3.960 0.001 0.000 0.261 115 G C 0.028 174.616 174.900 -0.520 0.000 1.289 115 G CA -0.224 44.605 45.100 -0.452 0.000 0.920 115 G HN 1.438 nan 8.290 nan 0.000 0.571 116 A N 0.840 123.427 122.820 -0.387 0.000 2.978 116 A HA 0.757 5.077 4.320 0.001 0.000 0.341 116 A C -1.888 175.570 177.584 -0.210 0.000 1.105 116 A CA -0.606 51.207 52.037 -0.374 0.000 0.819 116 A CB 0.851 19.780 19.000 -0.118 0.000 1.080 116 A HN 0.557 nan 8.150 nan 0.000 0.476 117 P HA 0.202 nan 4.420 nan 0.000 0.270 117 P C 0.775 178.144 177.300 0.116 0.000 1.223 117 P CA -0.062 63.054 63.100 0.028 0.000 0.785 117 P CB 1.134 32.952 31.700 0.196 0.000 0.923 118 V N -0.180 119.801 119.914 0.112 0.000 3.635 118 V HA 0.128 4.248 4.120 0.001 0.000 0.266 118 V C 0.235 176.395 176.094 0.110 0.000 1.316 118 V CA 1.122 63.482 62.300 0.099 0.000 1.060 118 V CB -0.349 31.511 31.823 0.060 0.000 0.820 118 V HN 0.809 nan 8.190 nan 0.000 0.447 119 D N -2.622 117.866 120.400 0.146 0.000 2.851 119 D HA 0.434 5.075 4.640 0.001 0.000 0.339 119 D C 0.729 177.152 176.300 0.205 0.000 1.347 119 D CA 0.085 54.185 54.000 0.166 0.000 0.888 119 D CB 0.989 41.851 40.800 0.104 0.000 1.431 119 D HN -0.122 nan 8.370 nan 0.000 0.509 120 A N -0.866 122.054 122.820 0.167 0.000 2.172 120 A HA -0.053 4.268 4.320 0.001 0.000 0.216 120 A C 1.343 178.970 177.584 0.072 0.000 1.154 120 A CA 0.970 53.077 52.037 0.117 0.000 0.701 120 A CB -0.514 18.513 19.000 0.046 0.000 0.789 120 A HN 0.400 nan 8.150 nan 0.000 0.465 121 K N -0.085 120.358 120.400 0.072 0.000 2.414 121 K HA 0.104 4.424 4.320 0.001 0.000 0.204 121 K C 0.137 176.772 176.600 0.058 0.000 1.026 121 K CA 0.571 56.887 56.287 0.049 0.000 1.108 121 K CB 0.565 33.083 32.500 0.031 0.000 0.855 121 K HN 0.616 nan 8.250 nan 0.000 0.517 122 T N -2.345 112.259 114.554 0.084 0.000 2.804 122 T HA 0.741 5.092 4.350 0.001 0.000 0.272 122 T C 0.458 175.209 174.700 0.085 0.000 0.986 122 T CA -0.417 61.724 62.100 0.069 0.000 0.999 122 T CB 1.885 70.789 68.868 0.060 0.000 1.307 122 T HN 0.187 nan 8.240 nan 0.000 0.586 123 G N 1.107 109.930 108.800 0.038 0.000 2.712 123 G HA2 0.029 3.989 3.960 0.001 0.000 0.686 123 G HA3 0.029 3.989 3.960 0.001 0.000 0.686 123 G C -1.947 172.937 174.900 -0.026 0.000 1.181 123 G CA -0.316 44.789 45.100 0.008 0.000 0.762 123 G HN 0.668 nan 8.290 nan 0.000 0.641 124 P HA 0.054 nan 4.420 nan 0.000 0.220 124 P C 0.964 178.209 177.300 -0.091 0.000 1.152 124 P CA 0.916 63.950 63.100 -0.109 0.000 0.812 124 P CB 0.301 31.893 31.700 -0.180 0.000 0.792 125 L N 0.742 121.891 121.223 -0.124 0.000 2.334 125 L HA 0.503 4.844 4.340 0.001 0.000 0.270 125 L C -2.205 174.665 176.870 -0.000 0.000 1.018 125 L CA -2.641 52.143 54.840 -0.095 0.000 0.811 125 L CB 1.626 43.534 42.059 -0.251 0.000 1.271 125 L HN -0.182 nan 8.230 nan 0.000 0.443 126 P HA 0.132 nan 4.420 nan 0.000 0.284 126 P C 0.379 177.698 177.300 0.032 0.000 1.292 126 P CA -0.399 62.689 63.100 -0.020 0.000 0.800 126 P CB 0.766 32.379 31.700 -0.144 0.000 1.188 127 T N -3.151 111.425 114.554 0.037 0.000 2.881 127 T HA -0.148 4.203 4.350 0.001 0.000 0.270 127 T C 1.868 176.638 174.700 0.117 0.000 1.068 127 T CA 1.337 63.527 62.100 0.151 0.000 1.131 127 T CB -1.323 67.513 68.868 -0.054 0.000 0.871 127 T HN 0.400 nan 8.240 nan 0.000 0.479 128 A N 0.465 123.263 122.820 -0.037 0.000 2.076 128 A HA -0.057 4.264 4.320 0.001 0.000 0.220 128 A C 2.538 180.229 177.584 0.179 0.000 1.160 128 A CA 1.344 53.419 52.037 0.064 0.000 0.653 128 A CB -1.498 17.190 19.000 -0.520 0.000 0.801 128 A HN 0.729 nan 8.150 nan 0.000 0.455 129 C N -2.762 116.608 119.300 0.118 0.000 2.491 129 C HA -0.051 4.409 4.460 0.001 0.000 0.277 129 C C 1.931 177.008 174.990 0.145 0.000 1.455 129 C CA 0.024 59.097 59.018 0.092 0.000 1.758 129 C CB -2.010 25.620 27.740 -0.182 0.000 1.745 129 C HN 0.865 nan 8.230 nan 0.000 0.558 130 W N 0.251 121.753 121.300 0.337 0.000 2.812 130 W HA 0.009 4.669 4.660 0.001 0.000 0.263 130 W C 2.326 178.959 176.519 0.190 0.000 1.284 130 W CA 0.500 58.014 57.345 0.281 0.000 1.430 130 W CB -0.916 28.686 29.460 0.237 0.000 1.088 130 W HN 0.080 nan 8.180 nan 0.000 0.623 131 T N -0.037 114.796 114.554 0.465 0.000 2.718 131 T HA -0.293 4.058 4.350 0.001 0.000 0.266 131 T C 0.983 175.776 174.700 0.155 0.000 1.033 131 T CA 1.292 63.576 62.100 0.308 0.000 1.151 131 T CB -0.700 68.392 68.868 0.374 0.000 0.853 131 T HN 0.144 nan 8.240 nan 0.000 0.466 132 C N 1.392 120.762 119.300 0.117 0.000 2.624 132 C HA 0.417 4.877 4.460 0.001 0.000 0.263 132 C C 1.248 176.253 174.990 0.025 0.000 1.587 132 C CA -0.915 58.122 59.018 0.032 0.000 1.718 132 C CB -0.556 27.163 27.740 -0.035 0.000 3.050 132 C HN 0.338 nan 8.230 nan 0.000 0.517 133 K N 0.361 120.814 120.400 0.087 0.000 2.517 133 K HA 0.241 4.562 4.320 0.001 0.000 0.210 133 K C 0.135 176.778 176.600 0.071 0.000 1.166 133 K CA 0.362 56.711 56.287 0.103 0.000 1.030 133 K CB 1.022 33.662 32.500 0.234 0.000 0.974 133 K HN 0.350 nan 8.250 nan 0.000 0.585 134 S N 0.807 116.522 115.700 0.026 0.000 2.543 134 S HA 0.325 4.796 4.470 0.001 0.000 0.274 134 S C -2.603 171.943 174.600 -0.090 0.000 1.149 134 S CA -0.878 57.305 58.200 -0.027 0.000 0.866 134 S CB 1.813 64.996 63.200 -0.029 0.000 1.111 134 S HN -0.168 nan 8.310 nan 0.000 0.457 135 P HA 0.084 nan 4.420 nan 0.000 0.229 135 P C 0.453 177.660 177.300 -0.155 0.000 1.160 135 P CA 0.639 63.668 63.100 -0.117 0.000 0.777 135 P CB 0.043 31.692 31.700 -0.086 0.000 0.814 136 D N -0.170 120.124 120.400 -0.177 0.000 2.310 136 D HA -0.058 4.583 4.640 0.001 0.000 0.212 136 D C 1.949 178.041 176.300 -0.347 0.000 0.965 136 D CA 0.586 54.440 54.000 -0.244 0.000 0.879 136 D CB -0.039 40.597 40.800 -0.273 0.000 0.921 136 D HN 0.049 nan 8.370 nan 0.000 0.510 137 V N 2.259 121.965 119.914 -0.348 0.000 2.244 137 V HA -0.148 3.973 4.120 0.001 0.000 0.244 137 V C -0.639 175.091 176.094 -0.607 0.000 1.042 137 V CA 1.687 63.664 62.300 -0.538 0.000 1.006 137 V CB -1.373 30.219 31.823 -0.384 0.000 0.641 137 V HN 0.175 nan 8.190 nan 0.000 0.446 138 P HA -0.164 nan 4.420 nan 0.000 0.226 138 P C 1.530 178.649 177.300 -0.301 0.000 1.153 138 P CA 1.291 64.179 63.100 -0.354 0.000 0.777 138 P CB -0.052 31.495 31.700 -0.256 0.000 0.794 139 R N 0.553 120.885 120.500 -0.279 0.000 2.062 139 R HA -0.053 4.288 4.340 0.001 0.000 0.231 139 R C 2.478 178.624 176.300 -0.257 0.000 1.136 139 R CA 1.225 57.191 56.100 -0.222 0.000 0.948 139 R CB -0.925 29.259 30.300 -0.194 0.000 0.845 139 R HN 0.110 nan 8.270 nan 0.000 0.430 140 L N 0.617 121.626 121.223 -0.356 0.000 2.083 140 L HA -0.178 4.162 4.340 0.001 0.000 0.209 140 L C 2.488 179.179 176.870 -0.298 0.000 1.083 140 L CA 1.155 55.781 54.840 -0.356 0.000 0.752 140 L CB -0.312 41.429 42.059 -0.530 0.000 0.899 140 L HN 0.315 nan 8.230 nan 0.000 0.433 141 I N -0.378 119.944 120.570 -0.413 0.000 2.252 141 I HA -0.261 3.910 4.170 0.001 0.000 0.245 141 I C 2.335 178.339 176.117 -0.187 0.000 1.102 141 I CA 1.341 62.450 61.300 -0.319 0.000 1.385 141 I CB -0.178 37.574 38.000 -0.413 0.000 1.064 141 I HN 0.287 nan 8.210 nan 0.000 0.414 142 E N 0.417 120.507 120.200 -0.183 0.000 2.152 142 E HA -0.173 4.177 4.350 0.001 0.000 0.192 142 E C 2.019 178.565 176.600 -0.090 0.000 0.983 142 E CA 0.881 57.207 56.400 -0.123 0.000 0.818 142 E CB 0.079 29.707 29.700 -0.119 0.000 0.758 142 E HN 0.514 nan 8.360 nan 0.000 0.467 143 E N 0.543 120.683 120.200 -0.100 0.000 2.051 143 E HA -0.108 4.242 4.350 0.001 0.000 0.189 143 E C 1.086 177.663 176.600 -0.038 0.000 0.979 143 E CA 0.949 57.309 56.400 -0.068 0.000 0.803 143 E CB 0.187 29.839 29.700 -0.079 0.000 0.761 143 E HN 0.153 nan 8.360 nan 0.000 0.451 144 D N -0.731 119.647 120.400 -0.037 0.000 2.379 144 D HA 0.171 4.812 4.640 0.001 0.000 0.208 144 D C 0.476 176.789 176.300 0.023 0.000 1.065 144 D CA 0.658 54.667 54.000 0.016 0.000 0.848 144 D CB 1.102 41.934 40.800 0.054 0.000 0.949 144 D HN 0.196 nan 8.370 nan 0.000 0.509 145 G N 1.588 110.374 108.800 -0.024 0.000 2.719 145 G HA2 -0.228 3.733 3.960 0.001 0.000 0.686 145 G HA3 -0.228 3.733 3.960 0.001 0.000 0.686 145 G C 0.459 175.319 174.900 -0.067 0.000 1.201 145 G CA -0.106 44.970 45.100 -0.041 0.000 0.768 145 G HN 0.070 nan 8.290 nan 0.000 0.629 146 E N 0.327 120.479 120.200 -0.080 0.000 2.038 146 E HA -0.123 4.227 4.350 0.001 0.000 0.195 146 E C 2.623 179.201 176.600 -0.036 0.000 1.000 146 E CA 1.506 57.889 56.400 -0.030 0.000 0.803 146 E CB -0.126 29.596 29.700 0.037 0.000 0.750 146 E HN 0.580 nan 8.360 nan 0.000 0.448 147 L N 0.629 121.665 121.223 -0.312 0.000 2.042 147 L HA -0.210 4.131 4.340 0.001 0.000 0.210 147 L C 2.714 179.221 176.870 -0.605 0.000 1.076 147 L CA 1.527 55.916 54.840 -0.752 0.000 0.749 147 L CB -0.376 40.633 42.059 -1.750 0.000 0.893 147 L HN 0.215 nan 8.230 nan 0.000 0.432 148 E N -0.264 119.717 120.200 -0.365 0.000 2.072 148 E HA -0.288 4.062 4.350 0.001 0.000 0.191 148 E C 2.075 178.747 176.600 0.121 0.000 0.985 148 E CA 1.408 57.875 56.400 0.111 0.000 0.801 148 E CB -0.418 29.417 29.700 0.225 0.000 0.750 148 E HN 0.455 nan 8.360 nan 0.000 0.452 149 Y N -0.235 120.036 120.300 -0.048 0.000 2.207 149 Y HA -0.164 4.387 4.550 0.001 0.000 0.287 149 Y C 1.293 177.156 175.900 -0.061 0.000 1.156 149 Y CA 1.609 59.663 58.100 -0.078 0.000 1.182 149 Y CB -0.390 37.820 38.460 -0.417 0.000 0.979 149 Y HN 0.064 nan 8.280 nan 0.000 0.521 150 F N 0.309 120.122 119.950 -0.228 0.000 2.811 150 F HA 0.137 4.664 4.527 0.001 0.000 0.301 150 F C 0.633 176.334 175.800 -0.164 0.000 1.151 150 F CA 0.270 58.098 58.000 -0.287 0.000 1.412 150 F CB -0.543 38.354 39.000 -0.171 0.000 1.113 150 F HN -0.202 nan 8.300 nan 0.000 0.579 151 T N 0.355 114.955 114.554 0.076 0.000 2.795 151 T HA 0.622 4.973 4.350 0.001 0.000 0.282 151 T C 0.356 175.069 174.700 0.023 0.000 0.980 151 T CA 0.043 62.228 62.100 0.142 0.000 1.012 151 T CB 1.115 70.194 68.868 0.352 0.000 0.936 151 T HN 0.470 nan 8.240 nan 0.000 0.457 152 G N 2.754 111.563 108.800 0.016 0.000 2.498 152 G HA2 -0.026 3.935 3.960 0.001 0.000 0.651 152 G HA3 -0.026 3.935 3.960 0.001 0.000 0.651 152 G C -1.209 173.675 174.900 -0.027 0.000 1.284 152 G CA -1.073 44.006 45.100 -0.034 0.000 0.950 152 G HN 0.597 nan 8.290 nan 0.000 0.511 153 K N -0.894 119.499 120.400 -0.013 0.000 2.126 153 K HA 0.287 4.607 4.320 0.001 0.000 0.257 153 K C 1.048 177.725 176.600 0.128 0.000 1.007 153 K CA -0.233 56.090 56.287 0.061 0.000 0.928 153 K CB 1.013 33.563 32.500 0.084 0.000 1.013 153 K HN 0.657 nan 8.250 nan 0.000 0.473 154 W N 2.477 123.769 121.300 -0.013 0.000 2.335 154 W HA -0.231 4.430 4.660 0.001 0.000 0.311 154 W C 1.682 178.378 176.519 0.295 0.000 1.213 154 W CA 2.544 59.910 57.345 0.034 0.000 1.274 154 W CB -0.333 28.990 29.460 -0.228 0.000 1.148 154 W HN 0.713 nan 8.180 nan 0.000 0.498 155 A N 0.684 123.689 122.820 0.309 0.000 2.139 155 A HA -0.271 4.050 4.320 0.001 0.000 0.221 155 A C 2.053 179.642 177.584 0.009 0.000 1.159 155 A CA 1.977 54.159 52.037 0.242 0.000 0.662 155 A CB -1.043 18.222 19.000 0.442 0.000 0.796 155 A HN 0.496 nan 8.150 nan 0.000 0.463 156 K N -1.586 118.765 120.400 -0.082 0.000 2.103 156 K HA -0.181 4.140 4.320 0.001 0.000 0.207 156 K C 0.451 176.780 176.600 -0.451 0.000 1.048 156 K CA 1.588 57.693 56.287 -0.305 0.000 0.930 156 K CB -0.220 31.974 32.500 -0.509 0.000 0.716 156 K HN 0.526 nan 8.250 nan 0.000 0.444 157 Y N -0.335 119.777 120.300 -0.314 0.000 2.607 157 Y HA 0.279 4.830 4.550 0.001 0.000 0.266 157 Y C 1.701 176.953 175.900 -1.081 0.000 1.178 157 Y CA -0.322 57.402 58.100 -0.626 0.000 1.226 157 Y CB 0.277 38.312 38.460 -0.709 0.000 1.144 157 Y HN 0.125 nan 8.280 nan 0.000 0.528 158 G N 0.086 108.195 108.800 -1.151 0.000 2.450 158 G HA2 -0.276 3.685 3.960 0.001 0.000 0.220 158 G HA3 -0.276 3.685 3.960 0.001 0.000 0.220 158 G C 1.645 175.679 174.900 -1.444 0.000 1.130 158 G CA 1.486 45.298 45.100 -2.146 0.000 0.760 158 G HN 0.450 nan 8.290 nan 0.000 0.557 159 S N -1.374 113.770 115.700 -0.927 0.000 2.540 159 S HA 0.235 4.706 4.470 0.001 0.000 0.218 159 S C 1.712 176.121 174.600 -0.317 0.000 0.977 159 S CA 0.005 57.958 58.200 -0.412 0.000 0.918 159 S CB 0.377 63.467 63.200 -0.182 0.000 0.806 159 S HN 0.307 nan 8.310 nan 0.000 0.496 160 Q N 0.589 120.135 119.800 -0.423 0.000 2.442 160 Q HA 0.353 4.694 4.340 0.001 0.000 0.228 160 Q C 0.201 175.935 176.000 -0.443 0.000 0.902 160 Q CA 0.395 55.987 55.803 -0.352 0.000 0.933 160 Q CB 0.312 28.870 28.738 -0.298 0.000 1.071 160 Q HN 0.478 nan 8.270 nan 0.000 0.562 161 I N 3.338 123.494 120.570 -0.690 0.000 2.224 161 I HA 0.042 4.213 4.170 0.001 0.000 0.293 161 I C 0.923 176.748 176.117 -0.488 0.000 1.155 161 I CA 0.130 61.013 61.300 -0.695 0.000 1.297 161 I CB 0.105 37.365 38.000 -1.234 0.000 1.487 161 I HN -0.107 nan 8.210 nan 0.000 0.564 162 V N 1.017 120.771 119.914 -0.266 0.000 3.330 162 V HA 0.399 4.520 4.120 0.001 0.000 0.309 162 V C 0.410 176.470 176.094 -0.057 0.000 1.481 162 V CA -0.285 61.939 62.300 -0.126 0.000 1.068 162 V CB -0.026 31.742 31.823 -0.092 0.000 0.935 162 V HN 0.502 nan 8.190 nan 0.000 0.453 163 N N 0.746 119.403 118.700 -0.072 0.000 2.342 163 N HA 0.523 5.264 4.740 0.001 0.000 0.293 163 N C -0.852 174.627 175.510 -0.051 0.000 1.026 163 N CA -0.172 52.850 53.050 -0.046 0.000 0.857 163 N CB 3.061 41.535 38.487 -0.022 0.000 1.256 163 N HN 0.184 nan 8.380 nan 0.000 0.484 164 V N 2.997 122.862 119.914 -0.082 0.000 3.003 164 V HA 0.252 4.372 4.120 0.001 0.000 0.305 164 V C 0.700 176.811 176.094 0.029 0.000 1.078 164 V CA -0.516 61.747 62.300 -0.061 0.000 1.083 164 V CB 0.467 32.168 31.823 -0.204 0.000 1.039 164 V HN 0.565 nan 8.190 nan 0.000 0.481 165 I N 5.622 126.199 120.570 0.013 0.000 3.475 165 I HA -0.045 4.126 4.170 0.001 0.000 0.350 165 I C 0.946 177.189 176.117 0.209 0.000 1.223 165 I CA 1.424 62.734 61.300 0.017 0.000 1.517 165 I CB -0.835 37.097 38.000 -0.114 0.000 1.308 165 I HN 0.787 nan 8.210 nan 0.000 0.465 166 G N 4.416 113.252 108.800 0.060 0.000 2.949 166 G HA2 0.378 4.339 3.960 0.001 0.000 0.285 166 G HA3 0.378 4.339 3.960 0.001 0.000 0.285 166 G C 0.619 175.315 174.900 -0.340 0.000 1.395 166 G CA -0.325 44.717 45.100 -0.097 0.000 0.901 166 G HN 0.660 nan 8.290 nan 0.000 0.519 167 C N 0.189 119.031 119.300 -0.763 0.000 2.391 167 C HA -0.037 4.423 4.460 0.001 0.000 0.276 167 C C 3.380 177.956 174.990 -0.690 0.000 1.217 167 C CA 1.570 60.009 59.018 -0.964 0.000 1.766 167 C CB -1.387 25.062 27.740 -2.151 0.000 2.046 167 C HN 0.797 nan 8.230 nan 0.000 0.475 168 A N 1.129 123.642 122.820 -0.512 0.000 2.070 168 A HA -0.181 4.140 4.320 0.001 0.000 0.220 168 A C 1.784 179.306 177.584 -0.104 0.000 1.159 168 A CA 1.876 53.868 52.037 -0.076 0.000 0.656 168 A CB -0.765 18.296 19.000 0.100 0.000 0.800 168 A HN 0.766 nan 8.150 nan 0.000 0.453 169 N N -1.503 117.100 118.700 -0.162 0.000 2.381 169 N HA -0.072 4.669 4.740 0.001 0.000 0.182 169 N C 0.894 176.286 175.510 -0.197 0.000 1.025 169 N CA 1.474 54.427 53.050 -0.162 0.000 0.888 169 N CB -0.111 38.291 38.487 -0.141 0.000 0.965 169 N HN 0.510 nan 8.380 nan 0.000 0.438 170 C N -1.201 117.968 119.300 -0.218 0.000 3.724 170 C HA 0.305 4.765 4.460 0.001 0.000 0.327 170 C C -0.220 174.504 174.990 -0.444 0.000 1.490 170 C CA -0.435 58.384 59.018 -0.332 0.000 1.825 170 C CB -0.717 26.800 27.740 -0.371 0.000 2.613 170 C HN 0.368 nan 8.230 nan 0.000 0.692 171 H N 0.547 119.586 119.070 -0.051 0.000 2.851 171 H HA 0.292 4.849 4.556 0.001 0.000 0.372 171 H C -1.581 173.854 175.328 0.180 0.000 1.158 171 H CA -0.309 55.779 56.048 0.066 0.000 1.159 171 H CB 1.594 31.399 29.762 0.072 0.000 1.757 171 H HN 0.143 nan 8.280 nan 0.000 0.546 172 D N 1.139 121.723 120.400 0.307 0.000 2.348 172 D HA -0.036 4.605 4.640 0.001 0.000 0.253 172 D C 1.080 177.525 176.300 0.242 0.000 1.161 172 D CA -0.286 53.839 54.000 0.208 0.000 0.876 172 D CB 0.890 41.768 40.800 0.129 0.000 1.160 172 D HN 0.542 nan 8.370 nan 0.000 0.459 173 D N 3.450 123.929 120.400 0.132 0.000 2.350 173 D HA -0.165 4.475 4.640 0.001 0.000 0.216 173 D C 0.731 176.847 176.300 -0.307 0.000 0.968 173 D CA 1.004 54.856 54.000 -0.246 0.000 0.894 173 D CB 0.177 40.774 40.800 -0.339 0.000 0.909 173 D HN 0.441 nan 8.370 nan 0.000 0.520 174 K N -0.244 120.075 120.400 -0.135 0.000 2.244 174 K HA 0.035 4.356 4.320 0.001 0.000 0.200 174 K C 2.039 178.598 176.600 -0.068 0.000 1.052 174 K CA 1.235 57.441 56.287 -0.135 0.000 0.980 174 K CB 0.344 32.790 32.500 -0.091 0.000 0.838 174 K HN 0.238 nan 8.250 nan 0.000 0.481 175 T N -2.883 111.673 114.554 0.002 0.000 2.971 175 T HA 0.387 4.738 4.350 0.001 0.000 0.252 175 T C 1.187 175.938 174.700 0.084 0.000 1.022 175 T CA 0.385 62.511 62.100 0.043 0.000 0.980 175 T CB 0.716 69.616 68.868 0.053 0.000 1.044 175 T HN 0.138 nan 8.240 nan 0.000 0.501 176 A N 0.639 123.528 122.820 0.115 0.000 3.172 176 A HA -0.158 4.163 4.320 0.001 0.000 0.263 176 A C 0.329 178.061 177.584 0.248 0.000 1.215 176 A CA 0.939 53.038 52.037 0.103 0.000 1.065 176 A CB -2.153 16.765 19.000 -0.137 0.000 1.148 176 A HN 0.575 nan 8.150 nan 0.000 0.904 177 E N -0.224 120.113 120.200 0.229 0.000 2.404 177 E HA 0.354 4.704 4.350 0.001 0.000 0.261 177 E C 0.607 177.391 176.600 0.308 0.000 1.074 177 E CA -0.307 56.242 56.400 0.248 0.000 0.917 177 E CB 0.307 30.112 29.700 0.174 0.000 0.965 177 E HN 0.622 nan 8.360 nan 0.000 0.433 178 L N 2.121 123.512 121.223 0.280 0.000 2.485 178 L HA 0.090 4.431 4.340 0.001 0.000 0.275 178 L C 0.816 177.856 176.870 0.284 0.000 1.207 178 L CA 0.811 55.768 54.840 0.194 0.000 0.855 178 L CB 0.126 42.332 42.059 0.246 0.000 1.114 178 L HN 0.265 nan 8.230 nan 0.000 0.485 179 K N 2.074 122.504 120.400 0.051 0.000 2.542 179 K HA 0.565 4.885 4.320 0.001 0.000 0.259 179 K C -1.927 174.376 176.600 -0.494 0.000 0.932 179 K CA -0.627 55.593 56.287 -0.112 0.000 0.820 179 K CB 2.534 35.028 32.500 -0.009 0.000 1.345 179 K HN 0.279 nan 8.250 nan 0.000 0.432 180 V N 4.504 123.944 119.914 -0.789 0.000 2.444 180 V HA 0.436 4.557 4.120 0.001 0.000 0.294 180 V C 0.332 176.171 176.094 -0.425 0.000 1.022 180 V CA -0.609 61.269 62.300 -0.703 0.000 0.850 180 V CB 1.590 32.815 31.823 -0.997 0.000 0.992 180 V HN 0.787 nan 8.190 nan 0.000 0.426 181 R N 2.324 122.631 120.500 -0.323 0.000 2.509 181 R HA 0.238 4.578 4.340 0.001 0.000 0.300 181 R C -0.131 176.010 176.300 -0.264 0.000 0.985 181 R CA 0.036 55.989 56.100 -0.246 0.000 1.092 181 R CB 1.189 31.373 30.300 -0.193 0.000 1.237 181 R HN 0.630 nan 8.270 nan 0.000 0.546 182 V N -0.387 119.326 119.914 -0.336 0.000 2.350 182 V HA 0.312 4.432 4.120 0.001 0.000 0.276 182 V C -1.617 174.238 176.094 -0.398 0.000 1.028 182 V CA -1.890 60.181 62.300 -0.380 0.000 0.860 182 V CB 1.388 32.903 31.823 -0.513 0.000 0.990 182 V HN -0.061 nan 8.190 nan 0.000 0.453 183 P HA -0.204 nan 4.420 nan 0.000 0.221 183 P C 1.403 178.630 177.300 -0.122 0.000 1.145 183 P CA 1.886 64.903 63.100 -0.140 0.000 0.795 183 P CB -0.151 31.518 31.700 -0.050 0.000 0.775 184 H N -0.536 118.502 119.070 -0.054 0.000 2.457 184 H HA -0.081 4.475 4.556 0.001 0.000 0.297 184 H C 1.930 177.148 175.328 -0.183 0.000 1.092 184 H CA 0.560 56.542 56.048 -0.110 0.000 1.309 184 H CB -0.830 28.878 29.762 -0.091 0.000 1.382 184 H HN 0.065 nan 8.280 nan 0.000 0.535 185 L N 1.957 123.014 121.223 -0.276 0.000 1.988 185 L HA -0.143 4.198 4.340 0.001 0.000 0.207 185 L C 1.979 178.772 176.870 -0.129 0.000 1.071 185 L CA 1.601 56.324 54.840 -0.196 0.000 0.744 185 L CB -0.871 41.043 42.059 -0.241 0.000 0.893 185 L HN 0.111 nan 8.230 nan 0.000 0.433 186 N N -0.161 118.483 118.700 -0.093 0.000 2.149 186 N HA -0.213 4.527 4.740 0.001 0.000 0.188 186 N C 2.020 177.521 175.510 -0.015 0.000 1.019 186 N CA 1.280 54.319 53.050 -0.017 0.000 0.857 186 N CB -0.337 38.145 38.487 -0.008 0.000 0.997 186 N HN 0.348 nan 8.380 nan 0.000 0.426 187 R N 0.149 120.620 120.500 -0.048 0.000 2.081 187 R HA -0.072 4.269 4.340 0.001 0.000 0.235 187 R C 2.130 178.396 176.300 -0.058 0.000 1.131 187 R CA 1.609 57.684 56.100 -0.042 0.000 0.960 187 R CB -0.490 29.780 30.300 -0.051 0.000 0.856 187 R HN 0.247 nan 8.270 nan 0.000 0.436 188 G N 0.625 109.330 108.800 -0.157 0.000 2.404 188 G HA2 -0.211 3.750 3.960 0.001 0.000 0.215 188 G HA3 -0.211 3.750 3.960 0.001 0.000 0.215 188 G C 1.439 176.441 174.900 0.171 0.000 1.174 188 G CA 0.498 45.451 45.100 -0.245 0.000 0.780 188 G HN 0.206 nan 8.290 nan 0.000 0.537 189 L N 0.001 121.337 121.223 0.189 0.000 2.013 189 L HA -0.208 4.133 4.340 0.001 0.000 0.212 189 L C 3.197 180.202 176.870 0.225 0.000 1.073 189 L CA 1.586 56.620 54.840 0.324 0.000 0.753 189 L CB -0.495 41.692 42.059 0.212 0.000 0.890 189 L HN 0.288 nan 8.230 nan 0.000 0.432 190 Q N -0.596 119.284 119.800 0.134 0.000 2.124 190 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 190 Q C 2.418 178.479 176.000 0.101 0.000 0.977 190 Q CA 1.417 57.279 55.803 0.099 0.000 0.850 190 Q CB -0.248 28.528 28.738 0.063 0.000 0.901 190 Q HN 0.578 nan 8.270 nan 0.000 0.429 191 A N 1.049 123.932 122.820 0.106 0.000 1.972 191 A HA -0.074 4.247 4.320 0.001 0.000 0.219 191 A C 2.130 179.791 177.584 0.128 0.000 1.169 191 A CA 1.533 53.626 52.037 0.093 0.000 0.635 191 A CB -0.466 18.570 19.000 0.060 0.000 0.810 191 A HN 0.367 nan 8.150 nan 0.000 0.446 192 A N -1.816 121.132 122.820 0.212 0.000 2.251 192 A HA 0.422 4.743 4.320 0.001 0.000 0.209 192 A C 1.702 179.353 177.584 0.112 0.000 1.187 192 A CA 1.109 53.253 52.037 0.179 0.000 0.823 192 A CB -0.936 18.219 19.000 0.259 0.000 0.846 192 A HN 1.881 nan 8.150 nan 0.000 0.486 193 G N -1.096 107.768 108.800 0.107 0.000 2.147 193 G HA2 -0.213 3.748 3.960 0.001 0.000 0.244 193 G HA3 -0.213 3.748 3.960 0.001 0.000 0.244 193 G C -0.028 174.924 174.900 0.087 0.000 1.005 193 G CA 0.493 45.639 45.100 0.078 0.000 0.713 193 G HN 0.472 nan 8.290 nan 0.000 0.515 194 L N -0.564 120.734 121.223 0.124 0.000 2.334 194 L HA 0.551 4.892 4.340 0.001 0.000 0.270 194 L C 0.999 177.941 176.870 0.120 0.000 1.018 194 L CA -1.194 53.727 54.840 0.134 0.000 0.811 194 L CB 1.097 43.276 42.059 0.199 0.000 1.271 194 L HN -0.026 nan 8.230 nan 0.000 0.443 195 K N 0.456 120.918 120.400 0.103 0.000 2.319 195 K HA 0.163 4.484 4.320 0.001 0.000 0.265 195 K C 0.161 176.818 176.600 0.095 0.000 1.000 195 K CA -0.259 56.077 56.287 0.082 0.000 0.943 195 K CB 0.553 33.088 32.500 0.060 0.000 0.950 195 K HN 0.711 nan 8.250 nan 0.000 0.485 196 T N -0.949 113.655 114.554 0.082 0.000 2.802 196 T HA -0.017 4.333 4.350 0.001 0.000 0.305 196 T C 1.085 175.855 174.700 0.117 0.000 1.053 196 T CA -0.476 61.685 62.100 0.103 0.000 1.058 196 T CB 0.270 69.192 68.868 0.089 0.000 0.988 196 T HN 0.517 nan 8.240 nan 0.000 0.539 197 F N 1.720 121.669 119.950 -0.002 0.000 2.091 197 F HA -0.110 4.417 4.527 0.001 0.000 0.299 197 F C 2.224 178.027 175.800 0.005 0.000 1.103 197 F CA 1.966 59.960 58.000 -0.011 0.000 1.228 197 F CB -0.484 38.489 39.000 -0.045 0.000 0.984 197 F HN 0.669 nan 8.300 nan 0.000 0.477 198 E N 0.071 120.369 120.200 0.164 0.000 2.204 198 E HA -0.164 4.187 4.350 0.001 0.000 0.195 198 E C 1.803 178.389 176.600 -0.022 0.000 0.990 198 E CA 1.292 57.732 56.400 0.067 0.000 0.821 198 E CB -0.286 29.489 29.700 0.125 0.000 0.750 198 E HN 0.443 nan 8.360 nan 0.000 0.477 199 E N 0.056 120.249 120.200 -0.012 0.000 2.474 199 E HA 0.158 4.509 4.350 0.001 0.000 0.195 199 E C 0.036 176.616 176.600 -0.033 0.000 1.039 199 E CA 0.068 56.462 56.400 -0.010 0.000 0.881 199 E CB 0.462 30.174 29.700 0.019 0.000 0.970 199 E HN 0.037 nan 8.360 nan 0.000 0.486 200 S N 1.012 116.657 115.700 -0.093 0.000 2.632 200 S HA 0.200 4.671 4.470 0.001 0.000 0.267 200 S C 0.661 175.205 174.600 -0.094 0.000 1.276 200 S CA -0.456 57.690 58.200 -0.090 0.000 0.998 200 S CB 1.174 64.292 63.200 -0.136 0.000 0.953 200 S HN 0.277 nan 8.310 nan 0.000 0.547 201 T N -1.270 113.262 114.554 -0.037 0.000 2.766 201 T HA 0.137 4.488 4.350 0.001 0.000 0.295 201 T C 1.028 175.723 174.700 -0.008 0.000 1.024 201 T CA 0.007 62.109 62.100 0.004 0.000 1.018 201 T CB 0.182 69.074 68.868 0.041 0.000 1.002 201 T HN 0.696 nan 8.240 nan 0.000 0.532 202 H N 0.260 119.306 119.070 -0.040 0.000 2.387 202 H HA -0.074 4.483 4.556 0.001 0.000 0.299 202 H C 2.290 177.615 175.328 -0.004 0.000 1.090 202 H CA 2.354 58.383 56.048 -0.032 0.000 1.332 202 H CB -0.175 29.593 29.762 0.010 0.000 1.386 202 H HN 0.712 nan 8.280 nan 0.000 0.516 203 Q N 0.292 120.089 119.800 -0.005 0.000 2.167 203 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 203 Q C 1.545 177.534 176.000 -0.019 0.000 0.970 203 Q CA 1.827 57.622 55.803 -0.014 0.000 0.855 203 Q CB -0.111 28.675 28.738 0.081 0.000 0.911 203 Q HN 0.526 nan 8.270 nan 0.000 0.438 204 D N 0.014 120.412 120.400 -0.002 0.000 2.117 204 D HA -0.128 4.512 4.640 0.001 0.000 0.198 204 D C 1.541 177.805 176.300 -0.061 0.000 0.982 204 D CA 1.137 55.156 54.000 0.032 0.000 0.828 204 D CB -0.021 40.800 40.800 0.035 0.000 0.967 204 D HN 0.329 nan 8.370 nan 0.000 0.464 205 K N 0.498 120.779 120.400 -0.199 0.000 2.152 205 K HA -0.068 4.253 4.320 0.001 0.000 0.206 205 K C 2.093 178.638 176.600 -0.091 0.000 1.048 205 K CA 0.710 56.844 56.287 -0.254 0.000 0.933 205 K CB -0.031 32.186 32.500 -0.471 0.000 0.721 205 K HN 0.039 nan 8.250 nan 0.000 0.447 206 R N -0.104 120.288 120.500 -0.181 0.000 2.285 206 R HA -0.049 4.292 4.340 0.001 0.000 0.213 206 R C 1.627 177.846 176.300 -0.135 0.000 1.068 206 R CA 1.009 57.016 56.100 -0.154 0.000 1.004 206 R CB 0.031 30.227 30.300 -0.174 0.000 0.873 206 R HN 0.128 nan 8.270 nan 0.000 0.467 207 T N 0.042 114.514 114.554 -0.137 0.000 3.056 207 T HA 0.162 4.513 4.350 0.001 0.000 0.241 207 T C 1.596 176.222 174.700 -0.123 0.000 1.006 207 T CA 0.074 62.027 62.100 -0.244 0.000 1.115 207 T CB 0.260 68.853 68.868 -0.458 0.000 0.939 207 T HN 0.050 nan 8.240 nan 0.000 0.462 208 L N 2.141 123.357 121.223 -0.012 0.000 2.191 208 L HA -0.056 4.285 4.340 0.001 0.000 0.212 208 L C 2.578 179.477 176.870 0.048 0.000 1.103 208 L CA 0.921 55.790 54.840 0.049 0.000 0.769 208 L CB -0.779 41.434 42.059 0.257 0.000 0.908 208 L HN 0.237 nan 8.230 nan 0.000 0.438 209 V N -4.987 114.970 119.914 0.071 0.000 3.078 209 V HA -0.174 3.947 4.120 0.001 0.000 0.265 209 V C 1.964 178.027 176.094 -0.053 0.000 1.122 209 V CA 1.216 63.488 62.300 -0.047 0.000 1.141 209 V CB -1.050 30.736 31.823 -0.062 0.000 0.735 209 V HN 0.475 nan 8.190 nan 0.000 0.498 210 C N 0.600 119.880 119.300 -0.034 0.000 2.525 210 C HA 0.522 4.982 4.460 0.001 0.000 0.291 210 C C 3.102 178.152 174.990 0.099 0.000 1.351 210 C CA 0.391 59.421 59.018 0.020 0.000 1.771 210 C CB -0.731 26.955 27.740 -0.091 0.000 2.177 210 C HN 0.616 nan 8.230 nan 0.000 0.510 211 A N 1.744 124.577 122.820 0.023 0.000 2.125 211 A HA -0.204 4.117 4.320 0.001 0.000 0.219 211 A C 2.198 179.812 177.584 0.049 0.000 1.156 211 A CA 1.529 53.589 52.037 0.037 0.000 0.671 211 A CB -0.713 18.097 19.000 -0.316 0.000 0.794 211 A HN 0.859 nan 8.150 nan 0.000 0.459 212 Q N -1.636 118.162 119.800 -0.003 0.000 2.364 212 Q HA -0.131 4.209 4.340 0.001 0.000 0.207 212 Q C 1.630 177.713 176.000 0.137 0.000 0.970 212 Q CA 1.752 57.548 55.803 -0.011 0.000 0.888 212 Q CB -0.466 28.179 28.738 -0.154 0.000 0.951 212 Q HN 0.582 nan 8.270 nan 0.000 0.469 213 C N -0.780 118.580 119.300 0.100 0.000 2.683 213 C HA 0.172 4.632 4.460 0.001 0.000 0.491 213 C C 0.987 175.958 174.990 -0.031 0.000 1.342 213 C CA -0.435 58.592 59.018 0.015 0.000 2.476 213 C CB -0.231 27.446 27.740 -0.104 0.000 3.150 213 C HN 0.523 nan 8.230 nan 0.000 0.551 214 H N 2.112 121.241 119.070 0.098 0.000 2.966 214 H HA 0.368 4.924 4.556 0.001 0.000 0.217 214 H C -0.123 175.447 175.328 0.404 0.000 1.906 214 H CA 0.699 56.855 56.048 0.181 0.000 1.351 214 H CB -0.363 29.489 29.762 0.150 0.000 1.722 214 H HN 0.421 nan 8.280 nan 0.000 0.562 215 V N -1.052 119.210 119.914 0.580 0.000 3.188 215 V HA 0.373 4.494 4.120 0.001 0.000 0.305 215 V C -0.235 176.260 176.094 0.668 0.000 1.232 215 V CA -1.415 61.288 62.300 0.672 0.000 1.043 215 V CB 2.661 34.865 31.823 0.635 0.000 1.068 215 V HN 0.233 nan 8.190 nan 0.000 0.439 216 E N 1.800 122.364 120.200 0.607 0.000 2.343 216 E HA 0.637 4.987 4.350 0.001 0.000 0.269 216 E C -0.901 175.958 176.600 0.431 0.000 1.047 216 E CA 0.065 56.720 56.400 0.426 0.000 0.874 216 E CB 1.092 31.054 29.700 0.437 0.000 1.033 216 E HN 1.093 nan 8.360 nan 0.000 0.409 217 Y N 1.038 121.473 120.300 0.225 0.000 2.725 217 Y HA 0.651 5.202 4.550 0.001 0.000 0.333 217 Y C -1.701 174.341 175.900 0.236 0.000 1.242 217 Y CA -1.466 56.731 58.100 0.161 0.000 1.059 217 Y CB 0.733 39.194 38.460 0.002 0.000 1.306 217 Y HN 0.588 nan 8.280 nan 0.000 0.454 218 Y N -0.951 119.374 120.300 0.042 0.000 2.655 218 Y HA 0.799 5.349 4.550 0.001 0.000 0.336 218 Y C -2.300 173.692 175.900 0.152 0.000 1.154 218 Y CA -2.789 55.250 58.100 -0.102 0.000 1.055 218 Y CB 1.056 39.420 38.460 -0.160 0.000 1.295 218 Y HN 0.490 nan 8.280 nan 0.000 0.465 219 F N 2.195 122.179 119.950 0.057 0.000 2.404 219 F HA 0.442 4.969 4.527 0.001 0.000 0.358 219 F C 0.298 175.979 175.800 -0.199 0.000 1.120 219 F CA -1.315 56.640 58.000 -0.074 0.000 1.144 219 F CB 1.420 40.508 39.000 0.146 0.000 1.133 219 F HN 0.493 nan 8.300 nan 0.000 0.495 220 K N 4.218 124.472 120.400 -0.243 0.000 2.267 220 K HA 0.186 4.507 4.320 0.001 0.000 0.282 220 K C -0.087 176.520 176.600 0.012 0.000 1.078 220 K CA -0.645 55.550 56.287 -0.153 0.000 0.903 220 K CB 0.509 32.832 32.500 -0.295 0.000 1.111 220 K HN 0.540 nan 8.250 nan 0.000 0.475 221 K N 2.943 123.431 120.400 0.146 0.000 2.419 221 K HA 0.028 4.348 4.320 0.001 0.000 0.282 221 K C -1.162 175.506 176.600 0.113 0.000 1.056 221 K CA 0.483 56.856 56.287 0.143 0.000 1.035 221 K CB 0.440 33.053 32.500 0.189 0.000 0.921 221 K HN 0.464 nan 8.250 nan 0.000 0.472 222 T N 4.974 119.590 114.554 0.103 0.000 2.847 222 T HA 0.190 4.541 4.350 0.001 0.000 0.291 222 T C -1.150 173.687 174.700 0.228 0.000 0.998 222 T CA -0.952 61.219 62.100 0.118 0.000 0.967 222 T CB 1.093 69.984 68.868 0.038 0.000 0.954 222 T HN 0.447 nan 8.240 nan 0.000 0.441 223 E N 3.849 124.175 120.200 0.210 0.000 2.289 223 E HA 0.312 4.662 4.350 0.001 0.000 0.278 223 E C -0.264 176.533 176.600 0.329 0.000 1.032 223 E CA -0.424 56.115 56.400 0.231 0.000 0.854 223 E CB 1.070 30.850 29.700 0.132 0.000 1.046 223 E HN 0.693 nan 8.360 nan 0.000 0.409 224 W N 1.551 122.873 121.300 0.037 0.000 3.074 224 W HA 0.572 5.233 4.660 0.001 0.000 0.332 224 W C -1.340 175.198 176.519 0.032 0.000 1.253 224 W CA -1.156 56.211 57.345 0.037 0.000 1.180 224 W CB 0.785 30.272 29.460 0.045 0.000 1.445 224 W HN 0.301 nan 8.180 nan 0.000 0.573 225 K N 2.406 122.795 120.400 -0.019 0.000 2.376 225 K HA 0.258 4.578 4.320 0.001 0.000 0.257 225 K C -0.178 176.330 176.600 -0.153 0.000 0.939 225 K CA -0.374 55.777 56.287 -0.227 0.000 0.809 225 K CB 1.647 34.103 32.500 -0.073 0.000 1.121 225 K HN 0.449 nan 8.250 nan 0.000 0.425 226 D N 2.964 123.135 120.400 -0.382 0.000 2.440 226 D HA 0.103 4.744 4.640 0.001 0.000 0.269 226 D C 0.991 177.296 176.300 0.008 0.000 1.249 226 D CA -0.198 53.737 54.000 -0.107 0.000 1.055 226 D CB 0.328 41.010 40.800 -0.196 0.000 1.104 226 D HN 0.429 nan 8.370 nan 0.000 0.561 227 A N -0.603 122.255 122.820 0.063 0.000 2.015 227 A HA -0.151 4.169 4.320 0.001 0.000 0.219 227 A C 1.580 179.171 177.584 0.012 0.000 1.163 227 A CA 1.384 53.450 52.037 0.048 0.000 0.646 227 A CB -0.741 18.295 19.000 0.061 0.000 0.806 227 A HN 0.630 nan 8.150 nan 0.000 0.448 228 K N -1.263 119.131 120.400 -0.010 0.000 2.500 228 K HA 0.354 4.675 4.320 0.001 0.000 0.206 228 K C 0.892 177.467 176.600 -0.042 0.000 1.034 228 K CA 0.510 56.784 56.287 -0.021 0.000 1.179 228 K CB -0.346 32.143 32.500 -0.019 0.000 0.884 228 K HN 0.694 nan 8.250 nan 0.000 0.493 229 G N 0.859 109.628 108.800 -0.051 0.000 2.189 229 G HA2 -0.370 3.590 3.960 0.001 0.000 0.267 229 G HA3 -0.370 3.590 3.960 0.001 0.000 0.267 229 G C 0.342 175.183 174.900 -0.099 0.000 0.975 229 G CA 0.240 45.303 45.100 -0.062 0.000 0.644 229 G HN 0.724 nan 8.290 nan 0.000 0.537 230 A N 0.246 122.982 122.820 -0.139 0.000 2.401 230 A HA 0.534 4.854 4.320 0.001 0.000 0.259 230 A C 0.179 177.601 177.584 -0.270 0.000 1.103 230 A CA -0.085 51.849 52.037 -0.172 0.000 0.789 230 A CB 0.405 19.306 19.000 -0.164 0.000 1.035 230 A HN 0.245 nan 8.150 nan 0.000 0.491 231 D N 1.907 122.177 120.400 -0.218 0.000 2.312 231 D HA 0.371 5.012 4.640 0.001 0.000 0.252 231 D C -0.083 176.028 176.300 -0.315 0.000 1.150 231 D CA 0.643 54.495 54.000 -0.247 0.000 0.870 231 D CB 1.015 41.737 40.800 -0.130 0.000 1.153 231 D HN 0.448 nan 8.370 nan 0.000 0.457 232 K N 0.477 120.575 120.400 -0.504 0.000 2.443 232 K HA 0.501 4.822 4.320 0.001 0.000 0.251 232 K C -0.878 175.661 176.600 -0.103 0.000 0.972 232 K CA -0.759 55.269 56.287 -0.431 0.000 0.833 232 K CB 2.214 34.240 32.500 -0.790 0.000 1.317 232 K HN 0.138 nan 8.250 nan 0.000 0.441 233 T N 1.112 115.756 114.554 0.149 0.000 2.815 233 T HA 0.523 4.874 4.350 0.001 0.000 0.289 233 T C -0.964 173.932 174.700 0.326 0.000 1.000 233 T CA -0.670 61.586 62.100 0.259 0.000 0.958 233 T CB 1.372 70.325 68.868 0.140 0.000 0.944 233 T HN 0.627 nan 8.240 nan 0.000 0.442 234 A N 3.993 127.019 122.820 0.343 0.000 2.306 234 A HA 0.863 5.184 4.320 0.001 0.000 0.330 234 A C -0.211 177.409 177.584 0.060 0.000 1.146 234 A CA -0.835 51.307 52.037 0.176 0.000 0.827 234 A CB 0.705 19.720 19.000 0.024 0.000 1.178 234 A HN 0.669 nan 8.150 nan 0.000 0.490 235 M N 2.845 122.433 119.600 -0.019 0.000 2.065 235 M HA 0.261 4.742 4.480 0.001 0.000 0.332 235 M C -0.807 175.278 176.300 -0.357 0.000 0.988 235 M CA -0.427 54.801 55.300 -0.120 0.000 0.944 235 M CB 0.404 32.907 32.600 -0.162 0.000 1.357 235 M HN 0.336 nan 8.290 nan 0.000 0.388 236 V N 3.434 123.075 119.914 -0.456 0.000 2.461 236 V HA 0.245 4.366 4.120 0.001 0.000 0.275 236 V C 0.658 176.297 176.094 -0.757 0.000 1.047 236 V CA -0.806 60.910 62.300 -0.973 0.000 0.955 236 V CB 1.485 32.924 31.823 -0.641 0.000 0.988 236 V HN 0.495 nan 8.190 nan 0.000 0.471 237 V N 5.385 124.714 119.914 -0.975 0.000 2.493 237 V HA 0.160 4.280 4.120 0.001 0.000 0.292 237 V C 0.596 176.460 176.094 -0.382 0.000 1.016 237 V CA 0.731 62.813 62.300 -0.364 0.000 1.097 237 V CB 0.605 32.240 31.823 -0.312 0.000 0.947 237 V HN 1.061 nan 8.190 nan 0.000 0.479 238 T N 6.596 120.949 114.554 -0.336 0.000 2.916 238 T HA 0.527 4.878 4.350 0.001 0.000 0.298 238 T C -0.518 174.070 174.700 -0.187 0.000 1.031 238 T CA -0.579 61.309 62.100 -0.353 0.000 0.993 238 T CB 1.332 69.838 68.868 -0.603 0.000 1.045 238 T HN 0.353 nan 8.240 nan 0.000 0.454 239 L N 4.653 125.713 121.223 -0.272 0.000 2.265 239 L HA 0.361 4.702 4.340 0.001 0.000 0.288 239 L C -1.700 175.001 176.870 -0.281 0.000 1.058 239 L CA -2.082 52.492 54.840 -0.443 0.000 0.809 239 L CB 0.791 42.059 42.059 -1.320 0.000 1.179 239 L HN 0.396 nan 8.230 nan 0.000 0.429 240 P HA -0.023 nan 4.420 nan 0.000 0.225 240 P C -0.236 177.057 177.300 -0.013 0.000 1.768 240 P CA -0.095 62.863 63.100 -0.237 0.000 0.943 240 P CB -0.136 31.337 31.700 -0.379 0.000 1.936 241 W N 0.395 121.531 121.300 -0.273 0.000 3.330 241 W HA 0.377 5.037 4.660 0.001 0.000 0.348 241 W C 1.804 178.217 176.519 -0.176 0.000 1.205 241 W CA -0.605 56.649 57.345 -0.151 0.000 1.841 241 W CB -1.260 28.192 29.460 -0.014 0.000 1.084 241 W HN 0.209 nan 8.180 nan 0.000 0.665 242 A N 1.076 123.821 122.820 -0.124 0.000 1.986 242 A HA -0.233 4.088 4.320 0.001 0.000 0.220 242 A C 1.722 179.299 177.584 -0.013 0.000 1.171 242 A CA 1.750 53.736 52.037 -0.084 0.000 0.640 242 A CB -0.399 18.509 19.000 -0.154 0.000 0.811 242 A HN 0.189 nan 8.150 nan 0.000 0.451 243 N N -0.265 118.421 118.700 -0.024 0.000 2.268 243 N HA 0.306 5.047 4.740 0.001 0.000 0.204 243 N C 0.627 176.121 175.510 -0.026 0.000 1.124 243 N CA 0.994 54.040 53.050 -0.007 0.000 0.838 243 N CB 0.307 38.796 38.487 0.002 0.000 0.994 243 N HN 0.675 nan 8.380 nan 0.000 0.489 244 G N 0.331 109.118 108.800 -0.022 0.000 2.705 244 G HA2 -0.124 3.837 3.960 0.001 0.000 0.686 244 G HA3 -0.124 3.837 3.960 0.001 0.000 0.686 244 G C -0.632 174.159 174.900 -0.182 0.000 1.285 244 G CA -0.359 44.701 45.100 -0.067 0.000 0.800 244 G HN 0.367 nan 8.290 nan 0.000 0.611 245 V N -0.922 118.824 119.914 -0.280 0.000 2.841 245 V HA 0.945 5.066 4.120 0.001 0.000 0.310 245 V C 1.266 177.152 176.094 -0.347 0.000 1.090 245 V CA 0.224 62.273 62.300 -0.419 0.000 0.930 245 V CB 1.239 32.563 31.823 -0.830 0.000 1.014 245 V HN 3.060 nan 8.190 nan 0.000 0.425 246 G N 2.113 110.701 108.800 -0.353 0.000 2.249 246 G HA2 -0.253 3.707 3.960 0.001 0.000 0.273 246 G HA3 -0.253 3.707 3.960 0.001 0.000 0.273 246 G C 0.058 174.803 174.900 -0.258 0.000 1.036 246 G CA 0.774 45.668 45.100 -0.342 0.000 0.824 246 G HN 0.986 nan 8.290 nan 0.000 0.504 247 K N 1.071 121.347 120.400 -0.207 0.000 2.285 247 K HA 0.344 4.665 4.320 0.001 0.000 0.286 247 K C 0.274 176.787 176.600 -0.145 0.000 1.072 247 K CA -0.422 55.774 56.287 -0.152 0.000 0.913 247 K CB 0.720 33.151 32.500 -0.115 0.000 1.067 247 K HN 0.258 nan 8.250 nan 0.000 0.479 248 D N 2.884 123.202 120.400 -0.136 0.000 2.735 248 D HA -0.209 4.432 4.640 0.001 0.000 0.235 248 D C 0.831 177.049 176.300 -0.136 0.000 1.175 248 D CA 1.436 55.362 54.000 -0.123 0.000 0.683 248 D CB -0.882 39.862 40.800 -0.093 0.000 1.008 248 D HN 1.112 nan 8.370 nan 0.000 0.416 249 G N 0.402 109.100 108.800 -0.170 0.000 2.179 249 G HA2 -0.354 3.607 3.960 0.001 0.000 0.260 249 G HA3 -0.354 3.607 3.960 0.001 0.000 0.260 249 G C 0.172 174.961 174.900 -0.184 0.000 0.977 249 G CA 0.371 45.368 45.100 -0.171 0.000 0.641 249 G HN 0.612 nan 8.290 nan 0.000 0.533 250 N N 0.531 119.115 118.700 -0.195 0.000 2.419 250 N HA 0.546 5.287 4.740 0.001 0.000 0.277 250 N C 1.478 176.809 175.510 -0.299 0.000 1.006 250 N CA 0.433 53.356 53.050 -0.213 0.000 0.923 250 N CB 1.356 39.747 38.487 -0.160 0.000 1.140 250 N HN 0.306 nan 8.380 nan 0.000 0.488 251 A N 3.000 125.567 122.820 -0.422 0.000 1.933 251 A HA 0.063 4.384 4.320 0.001 0.000 0.218 251 A C 1.360 178.695 177.584 -0.415 0.000 1.175 251 A CA 1.818 53.485 52.037 -0.616 0.000 0.628 251 A CB -0.582 17.636 19.000 -1.303 0.000 0.814 251 A HN 1.033 nan 8.150 nan 0.000 0.444 252 G N -3.122 105.507 108.800 -0.286 0.000 2.183 252 G HA2 -0.166 3.795 3.960 0.001 0.000 0.168 252 G HA3 -0.166 3.795 3.960 0.001 0.000 0.168 252 G C 0.789 175.654 174.900 -0.058 0.000 1.008 252 G CA 0.416 45.411 45.100 -0.174 0.000 0.677 252 G HN 0.599 nan 8.290 nan 0.000 0.498 253 V N 0.538 120.422 119.914 -0.051 0.000 2.343 253 V HA -0.116 4.005 4.120 0.001 0.000 0.247 253 V C 2.647 178.825 176.094 0.139 0.000 1.051 253 V CA 2.848 65.208 62.300 0.101 0.000 1.036 253 V CB -0.356 31.494 31.823 0.045 0.000 0.654 253 V HN 0.467 nan 8.190 nan 0.000 0.451 254 E N 0.966 121.187 120.200 0.035 0.000 2.077 254 E HA -0.117 4.233 4.350 0.001 0.000 0.193 254 E C 2.330 178.937 176.600 0.013 0.000 0.989 254 E CA 1.409 57.815 56.400 0.009 0.000 0.800 254 E CB -0.855 28.830 29.700 -0.025 0.000 0.746 254 E HN 0.569 nan 8.360 nan 0.000 0.452 255 G N 0.181 108.987 108.800 0.009 0.000 2.432 255 G HA2 -0.253 3.708 3.960 0.001 0.000 0.219 255 G HA3 -0.253 3.708 3.960 0.001 0.000 0.219 255 G C 1.522 176.448 174.900 0.044 0.000 1.135 255 G CA 0.853 45.961 45.100 0.012 0.000 0.767 255 G HN 0.133 nan 8.290 nan 0.000 0.550 256 M N -0.127 119.524 119.600 0.085 0.000 2.132 256 M HA 0.119 4.600 4.480 0.001 0.000 0.263 256 M C 2.495 178.855 176.300 0.100 0.000 1.065 256 M CA 1.038 56.394 55.300 0.093 0.000 1.122 256 M CB -0.269 32.519 32.600 0.313 0.000 1.365 256 M HN 0.166 nan 8.290 nan 0.000 0.411 257 I N 0.143 120.785 120.570 0.121 0.000 2.226 257 I HA -0.309 3.862 4.170 0.001 0.000 0.245 257 I C 2.575 178.682 176.117 -0.017 0.000 1.100 257 I CA 1.282 62.582 61.300 0.000 0.000 1.374 257 I CB -0.455 37.450 38.000 -0.158 0.000 1.057 257 I HN 0.310 nan 8.210 nan 0.000 0.413 258 K N 0.591 120.986 120.400 -0.009 0.000 2.032 258 K HA -0.282 4.039 4.320 0.001 0.000 0.209 258 K C 2.405 179.018 176.600 0.022 0.000 1.048 258 K CA 1.897 58.186 56.287 0.003 0.000 0.927 258 K CB -0.347 32.161 32.500 0.014 0.000 0.712 258 K HN 0.225 nan 8.250 nan 0.000 0.441 259 Y N 0.320 120.559 120.300 -0.102 0.000 2.114 259 Y HA -0.287 4.263 4.550 0.001 0.000 0.284 259 Y C 1.891 177.700 175.900 -0.152 0.000 1.143 259 Y CA 1.850 59.855 58.100 -0.158 0.000 1.135 259 Y CB -0.574 37.725 38.460 -0.267 0.000 0.980 259 Y HN 0.098 nan 8.280 nan 0.000 0.499 260 Y N 0.793 120.976 120.300 -0.195 0.000 2.207 260 Y HA -0.227 4.324 4.550 0.001 0.000 0.287 260 Y C 2.328 178.094 175.900 -0.222 0.000 1.156 260 Y CA 1.730 59.650 58.100 -0.301 0.000 1.182 260 Y CB -0.817 37.504 38.460 -0.232 0.000 0.979 260 Y HN 0.222 nan 8.280 nan 0.000 0.521 261 D N -0.290 120.119 120.400 0.014 0.000 2.117 261 D HA -0.129 4.512 4.640 0.001 0.000 0.198 261 D C 1.963 178.233 176.300 -0.051 0.000 0.982 261 D CA 1.240 55.240 54.000 -0.000 0.000 0.828 261 D CB -0.242 40.588 40.800 0.049 0.000 0.967 261 D HN 0.435 nan 8.370 nan 0.000 0.464 262 E N 0.084 120.227 120.200 -0.095 0.000 2.110 262 E HA -0.120 4.231 4.350 0.001 0.000 0.193 262 E C 1.924 178.442 176.600 -0.137 0.000 0.988 262 E CA 0.673 57.009 56.400 -0.106 0.000 0.804 262 E CB -0.079 29.560 29.700 -0.101 0.000 0.745 262 E HN 0.477 nan 8.360 nan 0.000 0.458 263 I N -1.984 118.447 120.570 -0.232 0.000 3.810 263 I HA 0.128 4.299 4.170 0.001 0.000 0.322 263 I C -0.347 175.743 176.117 -0.045 0.000 1.288 263 I CA -0.252 60.944 61.300 -0.173 0.000 1.143 263 I CB 0.029 37.841 38.000 -0.313 0.000 1.012 263 I HN -0.107 nan 8.210 nan 0.000 0.423 264 N N 1.992 120.668 118.700 -0.039 0.000 2.716 264 N HA -0.274 4.466 4.740 0.001 0.000 0.250 264 N C -0.412 175.108 175.510 0.016 0.000 1.033 264 N CA 0.885 53.924 53.050 -0.019 0.000 0.727 264 N CB -1.258 37.215 38.487 -0.023 0.000 0.950 264 N HN 0.600 nan 8.380 nan 0.000 0.541 265 F N 0.795 120.672 119.950 -0.121 0.000 2.399 265 F HA 0.470 4.997 4.527 0.001 0.000 0.334 265 F C 0.219 175.897 175.800 -0.202 0.000 1.097 265 F CA -0.241 57.687 58.000 -0.119 0.000 1.076 265 F CB 1.253 40.190 39.000 -0.106 0.000 1.162 265 F HN -0.098 nan 8.300 nan 0.000 0.495 266 S N 4.768 119.742 115.700 -1.210 0.000 2.548 266 S HA 0.197 4.667 4.470 0.001 0.000 0.276 266 S C -0.061 173.838 174.600 -1.168 0.000 1.129 266 S CA -0.763 56.861 58.200 -0.961 0.000 0.931 266 S CB 1.765 64.633 63.200 -0.553 0.000 1.068 266 S HN 0.705 nan 8.310 nan 0.000 0.480 267 D N 0.863 120.850 120.400 -0.688 0.000 2.183 267 D HA 0.074 4.715 4.640 0.001 0.000 0.203 267 D C 0.296 176.607 176.300 0.019 0.000 0.969 267 D CA 1.165 55.015 54.000 -0.249 0.000 0.842 267 D CB 0.347 41.101 40.800 -0.076 0.000 0.957 267 D HN 0.699 nan 8.370 nan 0.000 0.484 268 W N -0.936 120.117 121.300 -0.412 0.000 3.057 268 W HA 0.322 4.982 4.660 0.001 0.000 0.328 268 W C -1.839 174.566 176.519 -0.190 0.000 1.232 268 W CA -0.818 56.387 57.345 -0.233 0.000 1.187 268 W CB 0.389 29.746 29.460 -0.171 0.000 1.417 268 W HN -0.493 nan 8.180 nan 0.000 0.569 269 T N 3.062 117.524 114.554 -0.153 0.000 2.743 269 T HA 0.110 4.461 4.350 0.001 0.000 0.292 269 T C -0.320 174.276 174.700 -0.173 0.000 0.972 269 T CA -0.189 61.760 62.100 -0.252 0.000 0.967 269 T CB -0.050 68.762 68.868 -0.094 0.000 0.926 269 T HN 0.487 nan 8.240 nan 0.000 0.459 270 H N 4.315 123.117 119.070 -0.446 0.000 3.034 270 H HA -0.030 4.526 4.556 0.001 0.000 0.324 270 H C 1.187 176.521 175.328 0.009 0.000 1.015 270 H CA 0.310 56.272 56.048 -0.144 0.000 1.429 270 H CB 0.706 30.329 29.762 -0.232 0.000 1.429 270 H HN 0.637 nan 8.280 nan 0.000 0.585 271 N N 5.283 123.930 118.700 -0.088 0.000 2.521 271 N HA -0.055 4.685 4.740 0.001 0.000 0.188 271 N C 1.170 176.710 175.510 0.051 0.000 1.146 271 N CA 0.676 53.723 53.050 -0.005 0.000 0.893 271 N CB 0.020 38.499 38.487 -0.013 0.000 0.975 271 N HN 0.614 nan 8.380 nan 0.000 0.451 272 I N -0.435 120.253 120.570 0.197 0.000 3.136 272 I HA 0.003 4.174 4.170 0.001 0.000 0.262 272 I C 1.710 177.949 176.117 0.202 0.000 1.132 272 I CA 0.687 62.117 61.300 0.217 0.000 1.450 272 I CB -0.067 38.091 38.000 0.265 0.000 1.315 272 I HN 0.164 nan 8.210 nan 0.000 0.460 273 S N -0.297 115.577 115.700 0.291 0.000 2.524 273 S HA 0.067 4.538 4.470 0.001 0.000 0.216 273 S C 0.939 175.563 174.600 0.041 0.000 0.987 273 S CA 0.020 58.279 58.200 0.099 0.000 0.909 273 S CB 0.130 63.370 63.200 0.065 0.000 0.781 273 S HN 0.201 nan 8.310 nan 0.000 0.521 274 K N 1.308 121.753 120.400 0.075 0.000 3.129 274 K HA -0.102 4.219 4.320 0.001 0.000 0.273 274 K C -0.529 176.031 176.600 -0.066 0.000 1.123 274 K CA 1.008 57.293 56.287 -0.002 0.000 0.800 274 K CB -2.761 29.726 32.500 -0.021 0.000 1.238 274 K HN 0.590 nan 8.250 nan 0.000 0.492 275 T N 1.657 116.162 114.554 -0.080 0.000 2.856 275 T HA 0.376 4.727 4.350 0.001 0.000 0.292 275 T C -2.511 172.017 174.700 -0.286 0.000 0.980 275 T CA -1.487 60.511 62.100 -0.170 0.000 1.091 275 T CB 1.366 70.133 68.868 -0.168 0.000 0.936 275 T HN -0.155 nan 8.240 nan 0.000 0.503 276 P HA 0.214 nan 4.420 nan 0.000 0.274 276 P C -0.374 176.643 177.300 -0.472 0.000 1.291 276 P CA -0.204 62.676 63.100 -0.366 0.000 0.815 276 P CB 0.282 31.818 31.700 -0.274 0.000 0.897 277 M N 3.199 122.354 119.600 -0.742 0.000 2.444 277 M HA 0.429 4.909 4.480 0.001 0.000 0.319 277 M C -0.014 175.874 176.300 -0.687 0.000 1.183 277 M CA -0.634 54.146 55.300 -0.866 0.000 1.032 277 M CB 0.757 32.307 32.600 -1.749 0.000 1.569 277 M HN 0.154 nan 8.290 nan 0.000 0.468 278 L N 1.575 122.538 121.223 -0.435 0.000 2.356 278 L HA 0.467 4.807 4.340 0.001 0.000 0.277 278 L C -0.358 176.565 176.870 0.089 0.000 0.996 278 L CA -0.852 53.789 54.840 -0.331 0.000 0.822 278 L CB 1.898 43.554 42.059 -0.672 0.000 1.256 278 L HN 0.562 nan 8.230 nan 0.000 0.413 279 K N 2.796 123.259 120.400 0.105 0.000 2.183 279 K HA 0.707 5.028 4.320 0.001 0.000 0.274 279 K C -0.591 176.054 176.600 0.075 0.000 1.009 279 K CA -0.180 56.150 56.287 0.071 0.000 0.888 279 K CB 1.690 34.026 32.500 -0.273 0.000 1.078 279 K HN 0.590 nan 8.250 nan 0.000 0.459 280 A N 3.928 126.760 122.820 0.020 0.000 2.304 280 A HA 0.543 4.863 4.320 0.001 0.000 0.301 280 A C -1.083 176.331 177.584 -0.284 0.000 1.132 280 A CA -0.483 51.512 52.037 -0.070 0.000 0.819 280 A CB 0.646 19.523 19.000 -0.205 0.000 1.094 280 A HN 0.724 nan 8.150 nan 0.000 0.492 281 Q N 0.823 120.451 119.800 -0.287 0.000 2.275 281 Q HA 0.416 4.757 4.340 0.001 0.000 0.266 281 Q C -1.097 174.598 176.000 -0.509 0.000 1.002 281 Q CA -0.515 54.971 55.803 -0.529 0.000 0.761 281 Q CB 1.264 29.583 28.738 -0.697 0.000 1.255 281 Q HN 0.960 nan 8.270 nan 0.000 0.446 282 H N -0.099 119.072 119.070 0.168 0.000 1.828 282 H HA -0.155 4.402 4.556 0.001 0.000 0.319 282 H C -2.192 173.320 175.328 0.306 0.000 0.826 282 H CA 0.085 56.272 56.048 0.232 0.000 1.059 282 H CB -1.136 28.794 29.762 0.281 0.000 1.545 282 H HN 0.392 nan 8.280 nan 0.000 0.285 283 P HA 0.100 nan 4.420 nan 0.000 0.218 283 P C 1.392 179.017 177.300 0.541 0.000 1.793 283 P CA 0.516 63.914 63.100 0.496 0.000 0.941 283 P CB 0.414 32.408 31.700 0.491 0.000 1.919 284 G N 0.964 110.087 108.800 0.539 0.000 2.446 284 G HA2 -0.318 3.643 3.960 0.001 0.000 0.217 284 G HA3 -0.318 3.643 3.960 0.001 0.000 0.217 284 G C 1.084 176.283 174.900 0.499 0.000 1.168 284 G CA 0.281 45.679 45.100 0.497 0.000 0.771 284 G HN 0.297 nan 8.290 nan 0.000 0.551 285 F N 1.869 122.042 119.950 0.371 0.000 2.113 285 F HA 0.003 4.531 4.527 0.001 0.000 0.297 285 F C 2.663 178.685 175.800 0.370 0.000 1.103 285 F CA 1.950 60.159 58.000 0.348 0.000 1.248 285 F CB -0.175 39.022 39.000 0.329 0.000 0.999 285 F HN 0.224 nan 8.300 nan 0.000 0.475 286 E N 0.010 120.361 120.200 0.251 0.000 2.058 286 E HA -0.202 4.149 4.350 0.001 0.000 0.194 286 E C 2.020 178.557 176.600 -0.105 0.000 0.997 286 E CA 2.050 58.406 56.400 -0.073 0.000 0.801 286 E CB -0.622 29.095 29.700 0.029 0.000 0.746 286 E HN 0.449 nan 8.360 nan 0.000 0.450 287 F N -0.941 119.034 119.950 0.042 0.000 2.163 287 F HA -0.059 4.469 4.527 0.001 0.000 0.297 287 F C 2.114 177.926 175.800 0.021 0.000 1.094 287 F CA 1.019 59.042 58.000 0.039 0.000 1.290 287 F CB -0.571 38.507 39.000 0.129 0.000 1.017 287 F HN 0.144 nan 8.300 nan 0.000 0.483 288 W N 1.709 123.050 121.300 0.068 0.000 2.321 288 W HA -0.270 4.391 4.660 0.001 0.000 0.306 288 W C 2.370 178.782 176.519 -0.179 0.000 1.217 288 W CA 2.201 59.501 57.345 -0.076 0.000 1.257 288 W CB -0.434 28.928 29.460 -0.162 0.000 1.145 288 W HN -0.083 nan 8.180 nan 0.000 0.509 289 K N 0.281 120.430 120.400 -0.419 0.000 2.209 289 K HA -0.187 4.134 4.320 0.001 0.000 0.204 289 K C 2.313 178.571 176.600 -0.570 0.000 1.048 289 K CA 1.760 57.587 56.287 -0.767 0.000 0.940 289 K CB -0.351 31.762 32.500 -0.645 0.000 0.729 289 K HN 0.281 nan 8.250 nan 0.000 0.451 290 S N -0.815 114.644 115.700 -0.402 0.000 2.470 290 S HA 0.068 4.538 4.470 0.001 0.000 0.225 290 S C 1.045 175.480 174.600 -0.274 0.000 1.006 290 S CA 0.040 58.048 58.200 -0.320 0.000 0.934 290 S CB 0.040 63.055 63.200 -0.308 0.000 0.778 290 S HN 0.277 nan 8.310 nan 0.000 0.517 291 G N 0.853 109.483 108.800 -0.282 0.000 2.580 291 G HA2 0.500 4.461 3.960 0.001 0.000 0.278 291 G HA3 0.500 4.461 3.960 0.001 0.000 0.278 291 G C 0.544 175.267 174.900 -0.296 0.000 1.212 291 G CA -0.373 44.588 45.100 -0.232 0.000 0.939 291 G HN 0.203 nan 8.290 nan 0.000 0.513 292 I N -0.681 119.733 120.570 -0.261 0.000 2.226 292 I HA -0.075 4.096 4.170 0.001 0.000 0.245 292 I C 2.452 178.377 176.117 -0.321 0.000 1.100 292 I CA 1.646 62.773 61.300 -0.288 0.000 1.374 292 I CB -0.506 37.322 38.000 -0.287 0.000 1.057 292 I HN 0.628 nan 8.210 nan 0.000 0.413 293 H N -0.456 118.483 119.070 -0.218 0.000 2.321 293 H HA -0.056 4.500 4.556 0.001 0.000 0.300 293 H C 2.241 177.389 175.328 -0.299 0.000 1.087 293 H CA 1.673 57.634 56.048 -0.144 0.000 1.319 293 H CB -0.738 29.014 29.762 -0.017 0.000 1.379 293 H HN 0.421 nan 8.280 nan 0.000 0.501 294 G N 0.177 108.597 108.800 -0.634 0.000 2.421 294 G HA2 -0.272 3.689 3.960 0.001 0.000 0.216 294 G HA3 -0.272 3.689 3.960 0.001 0.000 0.216 294 G C 1.421 175.859 174.900 -0.771 0.000 1.171 294 G CA 0.681 44.919 45.100 -1.436 0.000 0.775 294 G HN 0.415 nan 8.290 nan 0.000 0.543 295 Q N -0.284 119.208 119.800 -0.514 0.000 2.291 295 Q HA -0.013 4.328 4.340 0.001 0.000 0.205 295 Q C 1.691 177.572 176.000 -0.198 0.000 0.970 295 Q CA 0.679 56.290 55.803 -0.320 0.000 0.876 295 Q CB 0.056 28.636 28.738 -0.262 0.000 0.935 295 Q HN 0.216 nan 8.270 nan 0.000 0.455 296 K N -0.668 119.631 120.400 -0.168 0.000 2.387 296 K HA 0.123 4.444 4.320 0.001 0.000 0.198 296 K C 0.721 177.314 176.600 -0.011 0.000 1.022 296 K CA 0.506 56.746 56.287 -0.079 0.000 1.128 296 K CB 0.817 33.273 32.500 -0.074 0.000 0.853 296 K HN 0.301 nan 8.250 nan 0.000 0.523 297 G N 1.215 110.014 108.800 -0.003 0.000 2.160 297 G HA2 -0.228 3.733 3.960 0.001 0.000 0.244 297 G HA3 -0.228 3.733 3.960 0.001 0.000 0.244 297 G C -0.013 175.011 174.900 0.206 0.000 1.022 297 G CA 0.174 45.344 45.100 0.115 0.000 0.741 297 G HN 0.112 nan 8.290 nan 0.000 0.508 298 V N 2.123 122.189 119.914 0.252 0.000 2.353 298 V HA 0.522 4.643 4.120 0.001 0.000 0.264 298 V C 1.194 177.556 176.094 0.447 0.000 1.049 298 V CA 0.006 62.481 62.300 0.292 0.000 0.896 298 V CB 0.907 32.922 31.823 0.321 0.000 1.025 298 V HN 0.888 nan 8.190 nan 0.000 0.475 299 S N 3.821 119.684 115.700 0.271 0.000 2.600 299 S HA 0.070 4.541 4.470 0.001 0.000 0.265 299 S C 1.401 175.986 174.600 -0.025 0.000 1.325 299 S CA -0.317 57.949 58.200 0.110 0.000 1.002 299 S CB 0.947 64.143 63.200 -0.006 0.000 0.921 299 S HN 0.716 nan 8.310 nan 0.000 0.554 300 C N 1.344 120.479 119.300 -0.275 0.000 2.401 300 C HA -0.050 4.410 4.460 0.001 0.000 0.276 300 C C 3.159 178.130 174.990 -0.033 0.000 1.233 300 C CA 0.964 59.873 59.018 -0.182 0.000 1.753 300 C CB -2.248 25.307 27.740 -0.307 0.000 2.029 300 C HN 1.002 nan 8.230 nan 0.000 0.478 301 A N 1.030 123.793 122.820 -0.096 0.000 1.972 301 A HA -0.184 4.136 4.320 0.001 0.000 0.219 301 A C 1.718 179.219 177.584 -0.137 0.000 1.169 301 A CA 2.076 54.050 52.037 -0.105 0.000 0.635 301 A CB -0.539 18.379 19.000 -0.137 0.000 0.810 301 A HN 0.539 nan 8.150 nan 0.000 0.446 302 D N -0.475 119.863 120.400 -0.103 0.000 2.123 302 D HA -0.134 4.507 4.640 0.001 0.000 0.196 302 D C 1.892 178.122 176.300 -0.117 0.000 0.992 302 D CA 1.644 55.576 54.000 -0.113 0.000 0.833 302 D CB -0.440 40.352 40.800 -0.014 0.000 0.954 302 D HN 0.504 nan 8.370 nan 0.000 0.455 303 C N -0.744 118.496 119.300 -0.100 0.000 2.518 303 C HA 0.093 4.554 4.460 0.001 0.000 0.283 303 C C 2.258 177.080 174.990 -0.279 0.000 1.351 303 C CA -0.108 58.795 59.018 -0.191 0.000 1.745 303 C CB -0.622 26.976 27.740 -0.236 0.000 2.107 303 C HN 0.444 nan 8.230 nan 0.000 0.502 304 H N -0.652 118.361 119.070 -0.096 0.000 2.547 304 H HA 0.260 4.817 4.556 0.001 0.000 0.272 304 H C 0.804 176.068 175.328 -0.107 0.000 0.971 304 H CA 0.831 56.820 56.048 -0.099 0.000 1.245 304 H CB 0.214 29.912 29.762 -0.108 0.000 1.440 304 H HN 0.432 nan 8.280 nan 0.000 0.540 305 M N 1.997 121.566 119.600 -0.051 0.000 3.124 305 M HA 0.213 4.694 4.480 0.001 0.000 0.298 305 M C -2.624 173.547 176.300 -0.215 0.000 1.403 305 M CA -1.560 53.670 55.300 -0.117 0.000 0.651 305 M CB 2.071 34.574 32.600 -0.162 0.000 1.412 305 M HN -0.141 nan 8.290 nan 0.000 0.477 306 P HA -0.041 nan 4.420 nan 0.000 0.267 306 P C -1.010 176.158 177.300 -0.221 0.000 1.200 306 P CA 0.312 63.269 63.100 -0.239 0.000 0.772 306 P CB 0.414 32.040 31.700 -0.124 0.000 0.855 307 Y N 0.362 120.635 120.300 -0.044 0.000 2.457 307 Y HA 0.326 4.876 4.550 0.001 0.000 0.341 307 Y C 1.709 177.538 175.900 -0.120 0.000 1.240 307 Y CA 0.631 58.687 58.100 -0.074 0.000 1.437 307 Y CB 0.143 38.592 38.460 -0.018 0.000 1.328 307 Y HN 0.323 nan 8.280 nan 0.000 0.588 308 T N 1.692 116.219 114.554 -0.044 0.000 2.883 308 T HA 0.471 4.821 4.350 0.001 0.000 0.301 308 T C -1.692 172.974 174.700 -0.056 0.000 1.158 308 T CA -0.815 61.223 62.100 -0.104 0.000 1.007 308 T CB 1.543 70.281 68.868 -0.216 0.000 1.186 308 T HN 0.577 nan 8.240 nan 0.000 0.499 309 Q N 1.869 121.687 119.800 0.030 0.000 2.325 309 Q HA 0.520 4.861 4.340 0.001 0.000 0.270 309 Q C -1.428 174.649 176.000 0.129 0.000 1.020 309 Q CA -0.352 55.507 55.803 0.094 0.000 0.785 309 Q CB 1.317 30.098 28.738 0.070 0.000 1.259 309 Q HN 0.645 nan 8.270 nan 0.000 0.452 310 E N 3.184 123.499 120.200 0.193 0.000 2.235 310 E HA 0.511 4.862 4.350 0.001 0.000 0.252 310 E C 0.005 176.681 176.600 0.127 0.000 0.886 310 E CA -0.131 56.373 56.400 0.175 0.000 0.767 310 E CB 1.366 31.215 29.700 0.248 0.000 1.205 310 E HN 0.972 nan 8.360 nan 0.000 0.421 311 G N 2.702 111.555 108.800 0.089 0.000 2.583 311 G HA2 -0.398 3.562 3.960 0.001 0.000 0.292 311 G HA3 -0.398 3.562 3.960 0.001 0.000 0.292 311 G C 0.865 175.807 174.900 0.069 0.000 1.203 311 G CA 0.413 45.554 45.100 0.068 0.000 0.987 311 G HN 0.729 nan 8.290 nan 0.000 0.554 312 S N -0.574 115.163 115.700 0.062 0.000 2.605 312 S HA 0.501 4.971 4.470 0.001 0.000 0.217 312 S C 0.473 175.119 174.600 0.075 0.000 0.958 312 S CA 0.766 59.002 58.200 0.059 0.000 0.919 312 S CB 0.389 63.615 63.200 0.043 0.000 0.780 312 S HN 1.258 nan 8.310 nan 0.000 0.507 313 V N 2.238 122.216 119.914 0.106 0.000 2.370 313 V HA 0.439 4.560 4.120 0.001 0.000 0.283 313 V C -0.071 176.158 176.094 0.225 0.000 1.023 313 V CA -0.747 61.639 62.300 0.144 0.000 0.857 313 V CB 1.347 33.249 31.823 0.131 0.000 0.985 313 V HN 0.356 nan 8.190 nan 0.000 0.443 314 K N 5.335 125.849 120.400 0.189 0.000 2.213 314 K HA 0.611 4.932 4.320 0.001 0.000 0.270 314 K C -1.260 175.507 176.600 0.277 0.000 1.002 314 K CA -0.460 55.932 56.287 0.176 0.000 0.868 314 K CB 1.249 33.780 32.500 0.052 0.000 1.093 314 K HN 0.736 nan 8.250 nan 0.000 0.454 315 Y N -0.951 119.442 120.300 0.155 0.000 2.744 315 Y HA 0.444 4.995 4.550 0.001 0.000 0.330 315 Y C -1.179 174.934 175.900 0.353 0.000 1.263 315 Y CA -1.269 56.963 58.100 0.221 0.000 1.065 315 Y CB 0.773 39.347 38.460 0.190 0.000 1.306 315 Y HN 0.279 nan 8.280 nan 0.000 0.459 316 S N 1.914 117.853 115.700 0.398 0.000 2.489 316 S HA 0.117 4.588 4.470 0.001 0.000 0.277 316 S C -0.832 173.879 174.600 0.186 0.000 1.230 316 S CA -0.517 57.836 58.200 0.255 0.000 1.053 316 S CB 0.261 63.640 63.200 0.298 0.000 0.955 316 S HN 0.614 nan 8.310 nan 0.000 0.488 317 D N 1.432 121.800 120.400 -0.053 0.000 2.358 317 D HA 0.025 4.666 4.640 0.001 0.000 0.258 317 D C 0.397 176.802 176.300 0.176 0.000 1.223 317 D CA 0.143 54.168 54.000 0.040 0.000 0.886 317 D CB 0.402 41.179 40.800 -0.038 0.000 1.120 317 D HN 0.527 nan 8.370 nan 0.000 0.482 318 H N 1.779 120.977 119.070 0.213 0.000 2.539 318 H HA 0.040 4.597 4.556 0.001 0.000 0.267 318 H C 0.480 175.921 175.328 0.189 0.000 0.982 318 H CA 0.204 56.391 56.048 0.232 0.000 1.146 318 H CB 0.113 30.064 29.762 0.315 0.000 1.382 318 H HN 0.408 nan 8.280 nan 0.000 0.577 319 Q N 1.802 121.728 119.800 0.210 0.000 2.664 319 Q HA 0.110 4.450 4.340 0.001 0.000 0.223 319 Q C -0.620 175.475 176.000 0.158 0.000 1.298 319 Q CA -0.398 55.482 55.803 0.129 0.000 0.965 319 Q CB -0.043 28.735 28.738 0.066 0.000 1.510 319 Q HN 0.095 nan 8.270 nan 0.000 0.567 320 V N 5.724 125.710 119.914 0.119 0.000 2.539 320 V HA -0.130 3.991 4.120 0.001 0.000 0.294 320 V C 0.454 176.617 176.094 0.115 0.000 0.994 320 V CA 0.640 62.973 62.300 0.054 0.000 1.169 320 V CB -0.377 31.381 31.823 -0.108 0.000 0.898 320 V HN 0.571 nan 8.190 nan 0.000 0.471 321 K N 5.158 125.637 120.400 0.132 0.000 2.395 321 K HA -0.009 4.312 4.320 0.001 0.000 0.283 321 K C 1.236 177.792 176.600 -0.074 0.000 1.068 321 K CA 0.263 56.587 56.287 0.062 0.000 1.039 321 K CB 0.446 32.948 32.500 0.003 0.000 0.924 321 K HN 0.773 nan 8.250 nan 0.000 0.468 322 E N 2.352 122.189 120.200 -0.604 0.000 2.110 322 E HA -0.220 4.130 4.350 0.001 0.000 0.193 322 E C 0.028 176.477 176.600 -0.252 0.000 0.988 322 E CA 1.061 57.112 56.400 -0.581 0.000 0.804 322 E CB 0.254 29.291 29.700 -1.106 0.000 0.745 322 E HN 0.409 nan 8.360 nan 0.000 0.458 323 N N -0.603 117.947 118.700 -0.250 0.000 2.648 323 N HA 0.175 4.915 4.740 0.001 0.000 0.261 323 N C -2.462 172.950 175.510 -0.163 0.000 1.138 323 N CA -1.964 50.991 53.050 -0.158 0.000 0.804 323 N CB 1.479 39.880 38.487 -0.143 0.000 1.237 323 N HN -0.176 nan 8.380 nan 0.000 0.532 324 P HA -0.074 nan 4.420 nan 0.000 0.220 324 P C 1.342 178.527 177.300 -0.192 0.000 1.144 324 P CA 0.916 63.865 63.100 -0.252 0.000 0.800 324 P CB 0.385 31.834 31.700 -0.417 0.000 0.772 325 L N -0.853 120.252 121.223 -0.197 0.000 2.191 325 L HA -0.153 4.188 4.340 0.001 0.000 0.212 325 L C 1.509 178.322 176.870 -0.096 0.000 1.103 325 L CA 1.235 55.983 54.840 -0.154 0.000 0.769 325 L CB -0.769 41.199 42.059 -0.153 0.000 0.908 325 L HN -0.021 nan 8.230 nan 0.000 0.438 326 D N -0.609 119.741 120.400 -0.084 0.000 2.363 326 D HA -0.043 4.597 4.640 0.001 0.000 0.220 326 D C 1.239 177.521 176.300 -0.030 0.000 0.994 326 D CA 0.824 54.796 54.000 -0.046 0.000 0.890 326 D CB 0.250 41.033 40.800 -0.029 0.000 0.906 326 D HN 0.335 nan 8.370 nan 0.000 0.530 327 S N -1.041 114.632 115.700 -0.045 0.000 2.740 327 S HA 0.248 4.719 4.470 0.001 0.000 0.244 327 S C 1.324 175.900 174.600 -0.039 0.000 1.101 327 S CA -0.462 57.720 58.200 -0.031 0.000 1.123 327 S CB 0.047 63.233 63.200 -0.024 0.000 1.012 327 S HN -0.061 nan 8.310 nan 0.000 0.491 328 M N 2.787 122.363 119.600 -0.039 0.000 2.089 328 M HA -0.208 4.272 4.480 0.001 0.000 0.257 328 M C 2.231 178.530 176.300 -0.002 0.000 1.071 328 M CA 2.434 57.718 55.300 -0.027 0.000 1.096 328 M CB -0.575 32.013 32.600 -0.021 0.000 1.330 328 M HN 0.644 nan 8.290 nan 0.000 0.403 329 D N -0.480 119.922 120.400 0.003 0.000 2.149 329 D HA -0.226 4.415 4.640 0.001 0.000 0.198 329 D C 1.697 178.006 176.300 0.014 0.000 0.990 329 D CA 1.391 55.400 54.000 0.015 0.000 0.839 329 D CB -0.552 40.257 40.800 0.015 0.000 0.948 329 D HN 0.447 nan 8.370 nan 0.000 0.460 330 Q N 0.312 120.112 119.800 0.000 0.000 2.134 330 Q HA 0.075 4.415 4.340 0.001 0.000 0.195 330 Q C 2.440 178.427 176.000 -0.022 0.000 0.958 330 Q CA 0.752 56.552 55.803 -0.006 0.000 0.840 330 Q CB -0.075 28.653 28.738 -0.017 0.000 0.918 330 Q HN 0.269 nan 8.270 nan 0.000 0.467 331 S N -0.265 115.410 115.700 -0.042 0.000 2.489 331 S HA -0.023 4.447 4.470 0.001 0.000 0.228 331 S C 1.722 176.306 174.600 -0.026 0.000 0.995 331 S CA 0.702 58.861 58.200 -0.068 0.000 0.934 331 S CB 0.185 63.311 63.200 -0.123 0.000 0.771 331 S HN 0.379 nan 8.310 nan 0.000 0.522 332 C N -0.536 118.778 119.300 0.024 0.000 3.505 332 C HA 0.328 4.789 4.460 0.001 0.000 0.571 332 C C 1.890 176.964 174.990 0.140 0.000 1.337 332 C CA -0.446 58.643 59.018 0.119 0.000 2.562 332 C CB -0.644 27.186 27.740 0.149 0.000 3.703 332 C HN 0.382 nan 8.230 nan 0.000 0.526 333 M N 4.040 123.695 119.600 0.092 0.000 2.632 333 M HA -0.033 4.447 4.480 0.001 0.000 0.256 333 M C 1.589 177.923 176.300 0.056 0.000 1.080 333 M CA 0.984 56.336 55.300 0.087 0.000 1.084 333 M CB -1.301 31.337 32.600 0.063 0.000 1.439 333 M HN 0.655 nan 8.290 nan 0.000 0.509 334 N N -0.371 118.353 118.700 0.040 0.000 2.459 334 N HA -0.086 4.655 4.740 0.001 0.000 0.181 334 N C 1.272 176.779 175.510 -0.005 0.000 1.046 334 N CA 0.908 53.976 53.050 0.030 0.000 0.904 334 N CB -0.488 38.026 38.487 0.045 0.000 0.964 334 N HN 0.367 nan 8.380 nan 0.000 0.444 335 C N -0.953 118.311 119.300 -0.059 0.000 3.545 335 C HA 0.304 4.765 4.460 0.001 0.000 0.368 335 C C 0.175 174.978 174.990 -0.311 0.000 1.400 335 C CA -0.403 58.496 59.018 -0.199 0.000 1.848 335 C CB -0.408 27.147 27.740 -0.308 0.000 2.576 335 C HN 0.366 nan 8.230 nan 0.000 0.683 336 H N 0.917 120.027 119.070 0.066 0.000 2.572 336 H HA 0.476 5.033 4.556 0.001 0.000 0.359 336 H C -0.387 174.969 175.328 0.046 0.000 1.134 336 H CA -0.112 55.974 56.048 0.062 0.000 1.187 336 H CB 1.073 30.882 29.762 0.078 0.000 1.597 336 H HN 0.014 nan 8.280 nan 0.000 0.524 337 R N 2.440 123.044 120.500 0.173 0.000 2.312 337 R HA 0.288 4.629 4.340 0.001 0.000 0.310 337 R C -0.546 175.808 176.300 0.091 0.000 1.064 337 R CA -0.460 55.701 56.100 0.102 0.000 0.983 337 R CB 1.075 31.419 30.300 0.073 0.000 1.139 337 R HN 0.705 nan 8.270 nan 0.000 0.536 338 E N 0.726 120.972 120.200 0.077 0.000 2.401 338 E HA 0.141 4.492 4.350 0.001 0.000 0.280 338 E C -1.190 175.432 176.600 0.037 0.000 1.039 338 E CA -0.488 55.942 56.400 0.051 0.000 0.814 338 E CB 1.371 31.096 29.700 0.042 0.000 1.275 338 E HN 0.334 nan 8.360 nan 0.000 0.448 339 S N 1.637 117.352 115.700 0.025 0.000 2.562 339 S HA 0.132 4.603 4.470 0.001 0.000 0.281 339 S C 0.682 175.289 174.600 0.012 0.000 1.333 339 S CA 0.286 58.497 58.200 0.018 0.000 1.052 339 S CB 0.896 64.104 63.200 0.013 0.000 0.884 339 S HN 0.578 nan 8.310 nan 0.000 0.506 340 E N 1.951 122.156 120.200 0.008 0.000 2.077 340 E HA -0.161 4.190 4.350 0.001 0.000 0.193 340 E C 2.321 178.917 176.600 -0.006 0.000 0.989 340 E CA 1.588 57.988 56.400 -0.001 0.000 0.800 340 E CB -0.265 29.433 29.700 -0.004 0.000 0.746 340 E HN 0.948 nan 8.360 nan 0.000 0.452 341 S N 1.226 116.923 115.700 -0.005 0.000 2.368 341 S HA -0.206 4.265 4.470 0.001 0.000 0.225 341 S C 1.985 176.586 174.600 0.001 0.000 1.030 341 S CA 1.319 59.515 58.200 -0.008 0.000 0.999 341 S CB -0.158 63.037 63.200 -0.008 0.000 0.844 341 S HN 0.110 nan 8.310 nan 0.000 0.459 342 K N 0.405 120.809 120.400 0.006 0.000 2.057 342 K HA -0.007 4.314 4.320 0.001 0.000 0.206 342 K C 2.197 178.807 176.600 0.017 0.000 1.050 342 K CA 1.239 57.534 56.287 0.013 0.000 0.935 342 K CB -0.318 32.190 32.500 0.014 0.000 0.715 342 K HN 0.356 nan 8.250 nan 0.000 0.439 343 L N 1.661 122.888 121.223 0.006 0.000 2.056 343 L HA -0.090 4.251 4.340 0.001 0.000 0.207 343 L C 2.434 179.308 176.870 0.008 0.000 1.078 343 L CA 1.568 56.407 54.840 -0.002 0.000 0.749 343 L CB -0.507 41.539 42.059 -0.021 0.000 0.901 343 L HN 0.134 nan 8.230 nan 0.000 0.433 344 R N -0.840 119.660 120.500 -0.000 0.000 2.096 344 R HA -0.122 4.219 4.340 0.001 0.000 0.235 344 R C 2.131 178.466 176.300 0.059 0.000 1.127 344 R CA 1.336 57.439 56.100 0.004 0.000 0.968 344 R CB -0.665 29.624 30.300 -0.019 0.000 0.861 344 R HN 0.531 nan 8.270 nan 0.000 0.440 345 G N 0.907 109.740 108.800 0.054 0.000 2.408 345 G HA2 -0.215 3.746 3.960 0.001 0.000 0.217 345 G HA3 -0.215 3.746 3.960 0.001 0.000 0.217 345 G C 1.463 176.444 174.900 0.135 0.000 1.150 345 G CA 0.695 45.849 45.100 0.091 0.000 0.776 345 G HN 0.260 nan 8.290 nan 0.000 0.542 346 I N 0.409 121.039 120.570 0.101 0.000 2.179 346 I HA -0.172 3.998 4.170 0.001 0.000 0.242 346 I C 2.748 178.967 176.117 0.169 0.000 1.088 346 I CA 0.649 62.015 61.300 0.111 0.000 1.357 346 I CB -0.166 37.882 38.000 0.079 0.000 1.051 346 I HN 0.032 nan 8.210 nan 0.000 0.409 347 V N 0.171 120.194 119.914 0.181 0.000 2.427 347 V HA -0.307 3.813 4.120 0.001 0.000 0.248 347 V C 2.462 178.761 176.094 0.343 0.000 1.051 347 V CA 1.913 64.373 62.300 0.267 0.000 1.048 347 V CB -1.007 30.887 31.823 0.119 0.000 0.666 347 V HN 0.531 nan 8.190 nan 0.000 0.456 348 H N 0.386 119.560 119.070 0.173 0.000 2.421 348 H HA -0.182 4.375 4.556 0.001 0.000 0.298 348 H C 2.349 177.787 175.328 0.184 0.000 1.087 348 H CA 1.933 58.076 56.048 0.158 0.000 1.330 348 H CB 0.216 30.024 29.762 0.078 0.000 1.388 348 H HN 0.533 nan 8.280 nan 0.000 0.526 349 Q N 0.542 120.412 119.800 0.116 0.000 2.096 349 Q HA -0.150 4.190 4.340 0.001 0.000 0.204 349 Q C 2.376 178.408 176.000 0.053 0.000 0.982 349 Q CA 1.622 57.456 55.803 0.052 0.000 0.850 349 Q CB 0.078 28.871 28.738 0.092 0.000 0.901 349 Q HN 0.481 nan 8.270 nan 0.000 0.422 350 K N -0.309 120.201 120.400 0.183 0.000 2.097 350 K HA -0.197 4.124 4.320 0.001 0.000 0.206 350 K C 1.947 178.707 176.600 0.267 0.000 1.049 350 K CA 1.272 57.729 56.287 0.284 0.000 0.933 350 K CB -0.253 32.513 32.500 0.443 0.000 0.717 350 K HN 0.208 nan 8.250 nan 0.000 0.442 351 Y N 2.579 122.846 120.300 -0.054 0.000 2.200 351 Y HA -0.178 4.373 4.550 0.001 0.000 0.290 351 Y C 1.833 177.560 175.900 -0.288 0.000 1.137 351 Y CA 1.467 59.263 58.100 -0.507 0.000 1.163 351 Y CB 0.012 38.016 38.460 -0.760 0.000 0.988 351 Y HN 0.086 nan 8.280 nan 0.000 0.518 352 E N -0.275 119.745 120.200 -0.300 0.000 2.077 352 E HA -0.217 4.134 4.350 0.001 0.000 0.193 352 E C 2.286 178.814 176.600 -0.120 0.000 0.989 352 E CA 1.249 57.504 56.400 -0.243 0.000 0.800 352 E CB -0.168 29.430 29.700 -0.170 0.000 0.746 352 E HN 0.480 nan 8.360 nan 0.000 0.452 353 R N 0.958 121.429 120.500 -0.049 0.000 2.081 353 R HA -0.116 4.225 4.340 0.001 0.000 0.235 353 R C 2.471 178.819 176.300 0.079 0.000 1.131 353 R CA 1.068 57.197 56.100 0.050 0.000 0.960 353 R CB -0.256 30.082 30.300 0.063 0.000 0.856 353 R HN 0.014 nan 8.270 nan 0.000 0.436 354 K N 1.211 121.604 120.400 -0.012 0.000 2.057 354 K HA -0.153 4.168 4.320 0.001 0.000 0.206 354 K C 1.650 178.182 176.600 -0.113 0.000 1.050 354 K CA 1.369 57.638 56.287 -0.029 0.000 0.935 354 K CB 0.126 32.624 32.500 -0.002 0.000 0.715 354 K HN 0.055 nan 8.250 nan 0.000 0.439 355 E N 0.254 120.286 120.200 -0.279 0.000 2.153 355 E HA -0.163 4.188 4.350 0.001 0.000 0.194 355 E C 1.799 178.362 176.600 -0.062 0.000 0.988 355 E CA 0.737 56.982 56.400 -0.258 0.000 0.811 355 E CB -0.378 29.060 29.700 -0.437 0.000 0.746 355 E HN 0.329 nan 8.360 nan 0.000 0.466 356 F N 1.422 121.295 119.950 -0.128 0.000 2.075 356 F HA -0.157 4.371 4.527 0.001 0.000 0.297 356 F C 2.091 177.872 175.800 -0.032 0.000 1.113 356 F CA 1.319 59.280 58.000 -0.065 0.000 1.218 356 F CB -0.399 38.568 39.000 -0.055 0.000 0.984 356 F HN -0.088 nan 8.300 nan 0.000 0.472 357 L N 0.208 121.306 121.223 -0.209 0.000 2.217 357 L HA -0.166 4.174 4.340 0.001 0.000 0.211 357 L C 2.227 179.011 176.870 -0.145 0.000 1.107 357 L CA 1.212 55.890 54.840 -0.271 0.000 0.783 357 L CB -0.956 41.064 42.059 -0.064 0.000 0.919 357 L HN 0.283 nan 8.230 nan 0.000 0.442 358 N N 1.269 119.937 118.700 -0.053 0.000 2.058 358 N HA -0.253 4.487 4.740 0.001 0.000 0.191 358 N C 1.809 177.378 175.510 0.098 0.000 1.037 358 N CA 1.739 54.831 53.050 0.070 0.000 0.848 358 N CB -0.073 38.427 38.487 0.021 0.000 1.021 358 N HN 0.160 nan 8.380 nan 0.000 0.422 359 K N -0.044 120.353 120.400 -0.006 0.000 2.063 359 K HA -0.087 4.234 4.320 0.001 0.000 0.208 359 K C 1.817 178.403 176.600 -0.024 0.000 1.048 359 K CA 1.340 57.633 56.287 0.008 0.000 0.928 359 K CB -0.152 32.333 32.500 -0.025 0.000 0.713 359 K HN 0.055 nan 8.250 nan 0.000 0.442 360 V N 1.229 121.048 119.914 -0.159 0.000 2.295 360 V HA -0.257 3.864 4.120 0.001 0.000 0.246 360 V C 2.481 178.498 176.094 -0.127 0.000 1.049 360 V CA 2.030 64.218 62.300 -0.186 0.000 1.024 360 V CB -0.754 30.857 31.823 -0.352 0.000 0.648 360 V HN 0.536 nan 8.190 nan 0.000 0.447 361 A N -0.572 122.165 122.820 -0.138 0.000 1.877 361 A HA -0.184 4.137 4.320 0.001 0.000 0.216 361 A C 2.010 179.399 177.584 -0.325 0.000 1.186 361 A CA 1.905 53.802 52.037 -0.232 0.000 0.620 361 A CB -0.740 18.097 19.000 -0.272 0.000 0.822 361 A HN 0.488 nan 8.150 nan 0.000 0.443 362 F N 0.151 120.060 119.950 -0.068 0.000 2.456 362 F HA -0.050 4.477 4.527 0.001 0.000 0.298 362 F C 1.868 177.675 175.800 0.011 0.000 1.104 362 F CA 1.130 59.093 58.000 -0.062 0.000 1.435 362 F CB -0.052 38.891 39.000 -0.095 0.000 1.078 362 F HN 0.183 nan 8.300 nan 0.000 0.546 363 D N -0.263 120.237 120.400 0.166 0.000 2.149 363 D HA -0.113 4.528 4.640 0.001 0.000 0.201 363 D C 1.907 178.304 176.300 0.163 0.000 0.972 363 D CA 0.874 55.025 54.000 0.253 0.000 0.835 363 D CB -0.304 40.572 40.800 0.128 0.000 0.966 363 D HN 0.144 nan 8.370 nan 0.000 0.476 364 N N 0.439 119.146 118.700 0.011 0.000 2.216 364 N HA -0.024 4.716 4.740 0.001 0.000 0.183 364 N C 2.063 177.518 175.510 -0.092 0.000 1.017 364 N CA 0.340 53.365 53.050 -0.042 0.000 0.861 364 N CB -0.062 38.369 38.487 -0.094 0.000 0.986 364 N HN 0.255 nan 8.380 nan 0.000 0.428 365 I N 0.668 121.137 120.570 -0.169 0.000 2.202 365 I HA -0.153 4.018 4.170 0.001 0.000 0.242 365 I C 2.407 178.431 176.117 -0.155 0.000 1.091 365 I CA 1.214 62.367 61.300 -0.246 0.000 1.368 365 I CB -0.576 37.207 38.000 -0.363 0.000 1.058 365 I HN 0.132 nan 8.210 nan 0.000 0.410 366 G N 0.864 109.613 108.800 -0.086 0.000 2.446 366 G HA2 -0.249 3.712 3.960 0.001 0.000 0.217 366 G HA3 -0.249 3.712 3.960 0.001 0.000 0.217 366 G C 1.721 176.584 174.900 -0.061 0.000 1.168 366 G CA 0.700 45.661 45.100 -0.232 0.000 0.771 366 G HN 0.314 nan 8.290 nan 0.000 0.551 367 K N 0.592 121.073 120.400 0.135 0.000 2.148 367 K HA 0.112 4.432 4.320 0.001 0.000 0.204 367 K C 2.903 179.542 176.600 0.065 0.000 1.050 367 K CA 0.836 57.231 56.287 0.179 0.000 0.942 367 K CB -0.171 32.426 32.500 0.162 0.000 0.724 367 K HN 0.276 nan 8.250 nan 0.000 0.446 368 A N 1.357 124.146 122.820 -0.051 0.000 1.902 368 A HA -0.195 4.126 4.320 0.001 0.000 0.217 368 A C 1.837 179.322 177.584 -0.164 0.000 1.181 368 A CA 1.355 53.308 52.037 -0.140 0.000 0.623 368 A CB -0.624 18.218 19.000 -0.264 0.000 0.818 368 A HN 0.258 nan 8.150 nan 0.000 0.443 369 H N -0.248 118.739 119.070 -0.139 0.000 2.321 369 H HA -0.038 4.519 4.556 0.001 0.000 0.300 369 H C 2.137 177.433 175.328 -0.053 0.000 1.087 369 H CA 1.755 57.687 56.048 -0.194 0.000 1.319 369 H CB -0.411 29.163 29.762 -0.313 0.000 1.379 369 H HN 0.417 nan 8.280 nan 0.000 0.501 370 L N 0.589 121.906 121.223 0.156 0.000 2.046 370 L HA -0.166 4.175 4.340 0.001 0.000 0.208 370 L C 2.416 179.406 176.870 0.200 0.000 1.077 370 L CA 1.276 56.231 54.840 0.193 0.000 0.747 370 L CB -0.296 41.911 42.059 0.247 0.000 0.896 370 L HN 0.255 nan 8.230 nan 0.000 0.432 371 E N -0.807 119.510 120.200 0.195 0.000 2.150 371 E HA -0.152 4.199 4.350 0.001 0.000 0.193 371 E C 2.068 178.666 176.600 -0.004 0.000 0.985 371 E CA 1.494 57.992 56.400 0.163 0.000 0.814 371 E CB -0.011 29.793 29.700 0.172 0.000 0.752 371 E HN 0.426 nan 8.360 nan 0.000 0.466 372 T N -0.036 114.508 114.554 -0.016 0.000 2.857 372 T HA -0.084 4.266 4.350 0.001 0.000 0.266 372 T C 1.904 176.571 174.700 -0.055 0.000 1.048 372 T CA 1.083 63.149 62.100 -0.056 0.000 1.139 372 T CB -0.400 68.425 68.868 -0.071 0.000 0.874 372 T HN 0.357 nan 8.240 nan 0.000 0.455 373 G N 1.631 110.423 108.800 -0.013 0.000 2.418 373 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 373 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 373 G C 1.608 176.456 174.900 -0.088 0.000 1.158 373 G CA 1.231 46.321 45.100 -0.016 0.000 0.771 373 G HN 0.383 nan 8.290 nan 0.000 0.545 374 K N 1.208 121.509 120.400 -0.165 0.000 2.057 374 K HA 0.147 4.468 4.320 0.001 0.000 0.207 374 K C 2.660 179.101 176.600 -0.265 0.000 1.049 374 K CA 1.537 57.618 56.287 -0.342 0.000 0.931 374 K CB -0.691 31.279 32.500 -0.883 0.000 0.714 374 K HN 0.165 nan 8.250 nan 0.000 0.440 375 A N 0.693 123.387 122.820 -0.210 0.000 1.902 375 A HA -0.113 4.208 4.320 0.001 0.000 0.217 375 A C 2.240 179.698 177.584 -0.209 0.000 1.181 375 A CA 1.748 53.671 52.037 -0.190 0.000 0.623 375 A CB -0.682 18.232 19.000 -0.143 0.000 0.818 375 A HN 0.357 nan 8.150 nan 0.000 0.443 376 I N -0.488 119.988 120.570 -0.157 0.000 2.179 376 I HA -0.275 3.895 4.170 0.001 0.000 0.242 376 I C 2.485 178.521 176.117 -0.134 0.000 1.088 376 I CA 1.752 62.970 61.300 -0.138 0.000 1.357 376 I CB -0.526 37.422 38.000 -0.087 0.000 1.051 376 I HN 0.416 nan 8.210 nan 0.000 0.409 377 E N 0.974 121.103 120.200 -0.119 0.000 2.110 377 E HA -0.199 4.152 4.350 0.001 0.000 0.193 377 E C 2.197 178.735 176.600 -0.103 0.000 0.988 377 E CA 1.278 57.621 56.400 -0.096 0.000 0.804 377 E CB -0.213 29.435 29.700 -0.087 0.000 0.745 377 E HN 0.519 nan 8.360 nan 0.000 0.458 378 A N 0.068 122.804 122.820 -0.139 0.000 2.209 378 A HA 0.149 4.470 4.320 0.001 0.000 0.212 378 A C 1.740 179.236 177.584 -0.147 0.000 1.158 378 A CA 1.071 53.041 52.037 -0.112 0.000 0.742 378 A CB -0.209 18.731 19.000 -0.100 0.000 0.790 378 A HN 0.374 nan 8.150 nan 0.000 0.472 379 G N -2.661 105.997 108.800 -0.238 0.000 2.159 379 G HA2 0.201 4.162 3.960 0.001 0.000 0.170 379 G HA3 0.201 4.162 3.960 0.001 0.000 0.170 379 G C 0.287 174.904 174.900 -0.472 0.000 1.007 379 G CA 0.035 44.984 45.100 -0.250 0.000 0.672 379 G HN 1.456 nan 8.290 nan 0.000 0.507 380 A N 0.692 123.127 122.820 -0.641 0.000 2.440 380 A HA 0.715 5.036 4.320 0.001 0.000 0.251 380 A C 1.092 178.555 177.584 -0.203 0.000 1.089 380 A CA 0.946 52.682 52.037 -0.502 0.000 0.779 380 A CB 0.331 19.109 19.000 -0.369 0.000 1.022 380 A HN 1.943 nan 8.150 nan 0.000 0.492 381 S N 1.487 117.126 115.700 -0.100 0.000 2.645 381 S HA 0.222 4.693 4.470 0.001 0.000 0.266 381 S C 0.298 174.862 174.600 -0.061 0.000 1.258 381 S CA -0.137 58.027 58.200 -0.060 0.000 0.990 381 S CB 0.675 63.861 63.200 -0.023 0.000 0.967 381 S HN 0.606 nan 8.310 nan 0.000 0.556 382 D N 0.469 120.837 120.400 -0.054 0.000 2.178 382 D HA -0.060 4.581 4.640 0.001 0.000 0.202 382 D C 1.728 177.997 176.300 -0.053 0.000 0.974 382 D CA 1.288 55.253 54.000 -0.058 0.000 0.841 382 D CB -0.316 40.452 40.800 -0.054 0.000 0.953 382 D HN 0.762 nan 8.370 nan 0.000 0.478 383 E N 1.293 121.469 120.200 -0.040 0.000 2.072 383 E HA -0.146 4.205 4.350 0.001 0.000 0.191 383 E C 1.689 178.269 176.600 -0.033 0.000 0.985 383 E CA 1.089 57.468 56.400 -0.034 0.000 0.801 383 E CB -0.050 29.636 29.700 -0.023 0.000 0.750 383 E HN 0.292 nan 8.360 nan 0.000 0.452 384 E N -0.482 119.704 120.200 -0.024 0.000 2.204 384 E HA -0.100 4.250 4.350 0.001 0.000 0.194 384 E C 1.497 178.076 176.600 -0.036 0.000 0.989 384 E CA 0.771 57.163 56.400 -0.014 0.000 0.824 384 E CB 0.017 29.727 29.700 0.017 0.000 0.756 384 E HN 0.325 nan 8.360 nan 0.000 0.477 385 L N 0.332 121.522 121.223 -0.056 0.000 2.640 385 L HA 0.099 4.439 4.340 0.001 0.000 0.230 385 L C 2.100 178.918 176.870 -0.086 0.000 1.123 385 L CA -0.072 54.723 54.840 -0.074 0.000 0.900 385 L CB 0.052 42.060 42.059 -0.085 0.000 1.146 385 L HN -0.014 nan 8.230 nan 0.000 0.484 386 K N 0.930 121.283 120.400 -0.078 0.000 2.020 386 K HA -0.260 4.060 4.320 0.001 0.000 0.212 386 K C 1.887 178.422 176.600 -0.108 0.000 1.050 386 K CA 1.817 58.051 56.287 -0.089 0.000 0.929 386 K CB 0.207 32.664 32.500 -0.072 0.000 0.714 386 K HN 0.068 nan 8.250 nan 0.000 0.443 387 E N 0.093 120.237 120.200 -0.093 0.000 2.106 387 E HA -0.101 4.250 4.350 0.001 0.000 0.192 387 E C 1.849 178.376 176.600 -0.123 0.000 0.984 387 E CA 0.690 57.028 56.400 -0.102 0.000 0.806 387 E CB -0.062 29.593 29.700 -0.075 0.000 0.750 387 E HN 0.108 nan 8.360 nan 0.000 0.458 388 V N 0.533 120.379 119.914 -0.113 0.000 2.295 388 V HA -0.282 3.838 4.120 0.001 0.000 0.246 388 V C 2.234 178.228 176.094 -0.167 0.000 1.049 388 V CA 2.093 64.316 62.300 -0.127 0.000 1.024 388 V CB -0.315 31.442 31.823 -0.110 0.000 0.648 388 V HN 0.218 nan 8.190 nan 0.000 0.447 389 R N -0.278 120.121 120.500 -0.168 0.000 2.092 389 R HA -0.149 4.191 4.340 0.001 0.000 0.231 389 R C 2.431 178.584 176.300 -0.244 0.000 1.119 389 R CA 1.429 57.412 56.100 -0.196 0.000 0.970 389 R CB -0.308 29.891 30.300 -0.168 0.000 0.864 389 R HN 0.453 nan 8.270 nan 0.000 0.440 390 K N 1.121 121.362 120.400 -0.265 0.000 2.057 390 K HA -0.128 4.193 4.320 0.001 0.000 0.207 390 K C 1.981 178.294 176.600 -0.479 0.000 1.049 390 K CA 1.194 57.231 56.287 -0.418 0.000 0.931 390 K CB -0.031 32.250 32.500 -0.366 0.000 0.714 390 K HN 0.113 nan 8.250 nan 0.000 0.440 391 L N 0.822 121.874 121.223 -0.285 0.000 2.083 391 L HA -0.169 4.171 4.340 0.001 0.000 0.209 391 L C 2.373 179.141 176.870 -0.171 0.000 1.083 391 L CA 0.993 55.721 54.840 -0.186 0.000 0.752 391 L CB -0.264 41.713 42.059 -0.136 0.000 0.899 391 L HN 0.236 nan 8.230 nan 0.000 0.433 392 I N -0.630 119.806 120.570 -0.223 0.000 2.202 392 I HA -0.283 3.887 4.170 0.001 0.000 0.242 392 I C 2.841 178.846 176.117 -0.187 0.000 1.091 392 I CA 1.074 62.216 61.300 -0.264 0.000 1.368 392 I CB -0.376 37.395 38.000 -0.382 0.000 1.058 392 I HN 0.276 nan 8.210 nan 0.000 0.410 393 R N 0.775 121.161 120.500 -0.189 0.000 2.080 393 R HA -0.216 4.125 4.340 0.001 0.000 0.236 393 R C 2.309 178.645 176.300 0.059 0.000 1.137 393 R CA 2.035 58.060 56.100 -0.125 0.000 0.943 393 R CB -0.517 29.667 30.300 -0.194 0.000 0.846 393 R HN 0.474 nan 8.270 nan 0.000 0.431 394 H N -1.530 117.508 119.070 -0.053 0.000 2.326 394 H HA -0.042 4.515 4.556 0.001 0.000 0.301 394 H C 2.062 177.415 175.328 0.042 0.000 1.081 394 H CA 0.584 56.643 56.048 0.018 0.000 1.334 394 H CB -0.106 29.653 29.762 -0.004 0.000 1.385 394 H HN 0.512 nan 8.280 nan 0.000 0.504 395 G N 0.481 109.339 108.800 0.096 0.000 2.421 395 G HA2 -0.329 3.632 3.960 0.001 0.000 0.216 395 G HA3 -0.329 3.632 3.960 0.001 0.000 0.216 395 G C 1.547 176.423 174.900 -0.040 0.000 1.171 395 G CA 0.842 45.938 45.100 -0.007 0.000 0.775 395 G HN 0.381 nan 8.290 nan 0.000 0.543 396 Q N -1.019 118.761 119.800 -0.033 0.000 2.119 396 Q HA -0.087 4.254 4.340 0.001 0.000 0.201 396 Q C 2.168 178.252 176.000 0.140 0.000 0.972 396 Q CA 1.076 56.872 55.803 -0.011 0.000 0.847 396 Q CB -0.275 28.504 28.738 0.069 0.000 0.903 396 Q HN 0.420 nan 8.270 nan 0.000 0.433 397 F N 1.152 121.127 119.950 0.042 0.000 2.134 397 F HA -0.112 4.416 4.527 0.001 0.000 0.299 397 F C 1.744 177.604 175.800 0.099 0.000 1.097 397 F CA 1.518 59.565 58.000 0.078 0.000 1.264 397 F CB 0.044 39.080 39.000 0.059 0.000 1.001 397 F HN -0.030 nan 8.300 nan 0.000 0.479 398 K N -0.051 120.387 120.400 0.063 0.000 2.026 398 K HA -0.107 4.213 4.320 0.001 0.000 0.208 398 K C 2.328 178.919 176.600 -0.014 0.000 1.048 398 K CA 1.351 57.635 56.287 -0.006 0.000 0.929 398 K CB -0.597 31.926 32.500 0.038 0.000 0.713 398 K HN 0.293 nan 8.250 nan 0.000 0.439 399 A N 1.596 124.399 122.820 -0.028 0.000 1.898 399 A HA -0.212 4.108 4.320 0.001 0.000 0.216 399 A C 1.937 179.641 177.584 0.199 0.000 1.181 399 A CA 1.893 53.925 52.037 -0.008 0.000 0.620 399 A CB -0.508 18.292 19.000 -0.333 0.000 0.819 399 A HN 0.254 nan 8.150 nan 0.000 0.442 400 D N -0.695 119.843 120.400 0.230 0.000 2.097 400 D HA -0.142 4.498 4.640 0.001 0.000 0.195 400 D C 1.981 178.290 176.300 0.016 0.000 0.989 400 D CA 1.261 55.428 54.000 0.277 0.000 0.827 400 D CB -0.204 40.778 40.800 0.303 0.000 0.966 400 D HN 0.229 nan 8.370 nan 0.000 0.456 401 M N 0.391 119.896 119.600 -0.158 0.000 2.149 401 M HA -0.101 4.380 4.480 0.001 0.000 0.261 401 M C 2.322 178.522 176.300 -0.167 0.000 1.064 401 M CA 1.146 56.350 55.300 -0.160 0.000 1.102 401 M CB -1.163 31.327 32.600 -0.182 0.000 1.369 401 M HN 0.079 nan 8.290 nan 0.000 0.408 402 A N 0.638 123.421 122.820 -0.061 0.000 1.933 402 A HA -0.145 4.176 4.320 0.001 0.000 0.218 402 A C 1.994 179.447 177.584 -0.219 0.000 1.175 402 A CA 1.772 53.717 52.037 -0.153 0.000 0.628 402 A CB -0.807 18.227 19.000 0.057 0.000 0.814 402 A HN 0.669 nan 8.150 nan 0.000 0.444 403 I N -4.557 115.963 120.570 -0.084 0.000 3.941 403 I HA 0.390 4.561 4.170 0.001 0.000 0.321 403 I C 2.076 178.099 176.117 -0.157 0.000 1.284 403 I CA 0.779 62.032 61.300 -0.080 0.000 1.226 403 I CB -0.038 37.953 38.000 -0.014 0.000 1.045 403 I HN 0.093 nan 8.210 nan 0.000 0.420 404 A N 1.846 124.586 122.820 -0.135 0.000 2.019 404 A HA 0.297 4.618 4.320 0.001 0.000 0.219 404 A C 1.594 179.131 177.584 -0.079 0.000 1.164 404 A CA 1.190 53.165 52.037 -0.103 0.000 0.644 404 A CB -0.630 18.313 19.000 -0.094 0.000 0.805 404 A HN 0.577 nan 8.150 nan 0.000 0.449 405 A N -0.585 122.179 122.820 -0.094 0.000 2.253 405 A HA 0.513 4.834 4.320 0.001 0.000 0.316 405 A C 0.646 178.238 177.584 0.014 0.000 1.327 405 A CA -0.539 51.548 52.037 0.084 0.000 0.917 405 A CB -0.122 18.967 19.000 0.149 0.000 1.162 405 A HN 0.453 nan 8.150 nan 0.000 0.535 406 H N 2.753 121.953 119.070 0.216 0.000 2.460 406 H HA -0.157 4.399 4.556 0.001 0.000 0.297 406 H C 1.970 177.426 175.328 0.213 0.000 1.103 406 H CA 1.978 58.154 56.048 0.214 0.000 1.292 406 H CB 0.206 30.092 29.762 0.207 0.000 1.376 406 H HN 0.737 nan 8.280 nan 0.000 0.531 407 G N 0.237 109.139 108.800 0.170 0.000 2.985 407 G HA2 -0.131 3.830 3.960 0.001 0.000 0.209 407 G HA3 -0.131 3.830 3.960 0.001 0.000 0.209 407 G C 1.436 176.081 174.900 -0.424 0.000 1.165 407 G CA -0.188 44.778 45.100 -0.224 0.000 0.776 407 G HN 0.287 nan 8.290 nan 0.000 0.541 408 N N 1.021 119.680 118.700 -0.069 0.000 2.091 408 N HA -0.218 4.522 4.740 0.001 0.000 0.193 408 N C 1.913 177.425 175.510 0.003 0.000 1.021 408 N CA 1.632 54.664 53.050 -0.030 0.000 0.862 408 N CB -0.555 37.788 38.487 -0.239 0.000 1.018 408 N HN 0.697 nan 8.380 nan 0.000 0.429 409 Y N -0.877 119.452 120.300 0.049 0.000 2.241 409 Y HA -0.182 4.369 4.550 0.001 0.000 0.286 409 Y C 2.135 178.133 175.900 0.162 0.000 1.166 409 Y CA 1.179 59.345 58.100 0.110 0.000 1.203 409 Y CB -0.807 37.749 38.460 0.159 0.000 0.977 409 Y HN 0.082 nan 8.280 nan 0.000 0.529 410 F N 0.362 119.783 119.950 -0.881 0.000 2.419 410 F HA 0.140 4.668 4.527 0.001 0.000 0.283 410 F C 2.208 177.937 175.800 -0.119 0.000 1.044 410 F CA 0.824 58.476 58.000 -0.580 0.000 1.376 410 F CB -0.664 37.842 39.000 -0.824 0.000 1.131 410 F HN 0.063 nan 8.300 nan 0.000 0.585 411 H N 0.106 119.029 119.070 -0.246 0.000 2.387 411 H HA 0.174 4.731 4.556 0.001 0.000 0.299 411 H C 0.623 175.869 175.328 -0.137 0.000 1.090 411 H CA 0.678 56.628 56.048 -0.163 0.000 1.332 411 H CB -0.054 29.803 29.762 0.159 0.000 1.386 411 H HN 0.234 nan 8.280 nan 0.000 0.516 412 A N 0.421 123.294 122.820 0.089 0.000 3.409 412 A HA 0.185 4.506 4.320 0.001 0.000 0.282 412 A C -1.921 175.728 177.584 0.109 0.000 1.064 412 A CA -1.017 51.081 52.037 0.102 0.000 0.889 412 A CB 0.486 19.654 19.000 0.280 0.000 1.251 412 A HN 0.044 nan 8.150 nan 0.000 0.538 413 P HA -0.211 nan 4.420 nan 0.000 0.216 413 P C 1.005 178.353 177.300 0.080 0.000 1.150 413 P CA 1.425 64.570 63.100 0.074 0.000 0.837 413 P CB 0.426 32.156 31.700 0.051 0.000 0.786 414 E N -0.077 120.148 120.200 0.041 0.000 2.047 414 E HA -0.157 4.194 4.350 0.001 0.000 0.191 414 E C 2.199 178.828 176.600 0.049 0.000 0.987 414 E CA 0.874 57.291 56.400 0.028 0.000 0.799 414 E CB -0.270 29.422 29.700 -0.014 0.000 0.752 414 E HN 0.255 nan 8.360 nan 0.000 0.449 415 E N 0.225 120.463 120.200 0.062 0.000 2.152 415 E HA -0.097 4.254 4.350 0.001 0.000 0.192 415 E C 2.194 178.940 176.600 0.243 0.000 0.983 415 E CA 0.981 57.428 56.400 0.077 0.000 0.818 415 E CB -0.202 29.455 29.700 -0.072 0.000 0.758 415 E HN 0.222 nan 8.360 nan 0.000 0.467 416 T N 1.960 116.697 114.554 0.305 0.000 2.708 416 T HA -0.090 4.261 4.350 0.001 0.000 0.266 416 T C 2.143 176.934 174.700 0.151 0.000 1.037 416 T CA 0.868 63.118 62.100 0.251 0.000 1.146 416 T CB -0.217 68.750 68.868 0.165 0.000 0.865 416 T HN 0.096 nan 8.240 nan 0.000 0.435 417 L N 0.341 121.636 121.223 0.120 0.000 2.056 417 L HA -0.019 4.322 4.340 0.001 0.000 0.207 417 L C 2.891 179.803 176.870 0.069 0.000 1.078 417 L CA 1.237 56.130 54.840 0.089 0.000 0.749 417 L CB -0.514 41.596 42.059 0.085 0.000 0.901 417 L HN 0.153 nan 8.230 nan 0.000 0.433 418 R N 0.670 121.209 120.500 0.065 0.000 2.081 418 R HA -0.153 4.188 4.340 0.001 0.000 0.235 418 R C 2.321 178.645 176.300 0.039 0.000 1.131 418 R CA 1.369 57.492 56.100 0.039 0.000 0.960 418 R CB -0.170 30.142 30.300 0.021 0.000 0.856 418 R HN 0.296 nan 8.270 nan 0.000 0.436 419 L N 0.488 121.753 121.223 0.069 0.000 2.156 419 L HA -0.132 4.209 4.340 0.001 0.000 0.208 419 L C 2.303 179.196 176.870 0.037 0.000 1.095 419 L CA 0.783 55.663 54.840 0.066 0.000 0.770 419 L CB -0.180 41.959 42.059 0.134 0.000 0.914 419 L HN 0.251 nan 8.230 nan 0.000 0.439 420 L N -0.712 120.535 121.223 0.041 0.000 2.093 420 L HA -0.143 4.197 4.340 0.001 0.000 0.208 420 L C 2.805 179.653 176.870 -0.037 0.000 1.085 420 L CA 0.971 55.812 54.840 0.001 0.000 0.755 420 L CB -0.572 41.499 42.059 0.020 0.000 0.904 420 L HN 0.227 nan 8.230 nan 0.000 0.435 421 A N -0.050 122.762 122.820 -0.014 0.000 1.898 421 A HA -0.132 4.189 4.320 0.001 0.000 0.216 421 A C 2.518 180.083 177.584 -0.032 0.000 1.181 421 A CA 1.592 53.615 52.037 -0.023 0.000 0.620 421 A CB -0.669 18.333 19.000 0.003 0.000 0.819 421 A HN 0.376 nan 8.150 nan 0.000 0.442 422 A N -0.422 122.387 122.820 -0.018 0.000 1.877 422 A HA 0.133 4.453 4.320 0.001 0.000 0.216 422 A C 2.416 179.978 177.584 -0.036 0.000 1.186 422 A CA 1.947 53.972 52.037 -0.018 0.000 0.620 422 A CB -1.405 17.594 19.000 -0.003 0.000 0.822 422 A HN 0.706 nan 8.150 nan 0.000 0.443 423 G N -0.930 107.838 108.800 -0.052 0.000 2.421 423 G HA2 -0.210 3.751 3.960 0.001 0.000 0.216 423 G HA3 -0.210 3.751 3.960 0.001 0.000 0.216 423 G C 1.955 176.769 174.900 -0.144 0.000 1.171 423 G CA 1.530 46.572 45.100 -0.096 0.000 0.775 423 G HN 0.568 nan 8.290 nan 0.000 0.543 424 S N 0.333 115.944 115.700 -0.148 0.000 2.370 424 S HA -0.187 4.284 4.470 0.001 0.000 0.226 424 S C 2.083 176.616 174.600 -0.111 0.000 1.033 424 S CA 2.108 60.216 58.200 -0.153 0.000 1.011 424 S CB -0.484 62.633 63.200 -0.139 0.000 0.852 424 S HN 0.438 nan 8.310 nan 0.000 0.457 425 D N 0.561 120.914 120.400 -0.079 0.000 2.117 425 D HA -0.115 4.526 4.640 0.001 0.000 0.197 425 D C 1.569 177.832 176.300 -0.062 0.000 0.987 425 D CA 1.540 55.505 54.000 -0.059 0.000 0.829 425 D CB -0.315 40.462 40.800 -0.039 0.000 0.961 425 D HN 0.338 nan 8.370 nan 0.000 0.460 426 D N -0.320 120.043 120.400 -0.062 0.000 2.123 426 D HA -0.144 4.497 4.640 0.001 0.000 0.196 426 D C 1.962 178.203 176.300 -0.097 0.000 0.992 426 D CA 1.402 55.366 54.000 -0.061 0.000 0.833 426 D CB -0.500 40.277 40.800 -0.039 0.000 0.954 426 D HN 0.324 nan 8.370 nan 0.000 0.455 427 A N 0.740 123.484 122.820 -0.127 0.000 1.898 427 A HA -0.182 4.138 4.320 0.001 0.000 0.216 427 A C 2.097 179.610 177.584 -0.119 0.000 1.181 427 A CA 1.168 53.111 52.037 -0.157 0.000 0.620 427 A CB -0.358 18.526 19.000 -0.195 0.000 0.819 427 A HN 0.094 nan 8.150 nan 0.000 0.442 428 Q N -0.014 119.730 119.800 -0.094 0.000 2.119 428 Q HA -0.124 4.216 4.340 0.001 0.000 0.201 428 Q C 1.935 177.899 176.000 -0.060 0.000 0.972 428 Q CA 1.398 57.160 55.803 -0.069 0.000 0.847 428 Q CB -0.309 28.394 28.738 -0.058 0.000 0.903 428 Q HN 0.681 nan 8.270 nan 0.000 0.433 429 K N 0.355 120.718 120.400 -0.061 0.000 2.057 429 K HA -0.070 4.250 4.320 0.001 0.000 0.207 429 K C 2.081 178.645 176.600 -0.061 0.000 1.049 429 K CA 1.094 57.349 56.287 -0.053 0.000 0.931 429 K CB -0.089 32.381 32.500 -0.049 0.000 0.714 429 K HN 0.120 nan 8.250 nan 0.000 0.440 430 A N 1.589 124.360 122.820 -0.083 0.000 1.902 430 A HA -0.171 4.150 4.320 0.001 0.000 0.217 430 A C 2.033 179.571 177.584 -0.076 0.000 1.181 430 A CA 1.266 53.246 52.037 -0.095 0.000 0.623 430 A CB -0.376 18.541 19.000 -0.138 0.000 0.818 430 A HN 0.232 nan 8.150 nan 0.000 0.443 431 R N -0.596 119.862 120.500 -0.070 0.000 2.120 431 R HA -0.018 4.323 4.340 0.001 0.000 0.234 431 R C 1.985 178.270 176.300 -0.025 0.000 1.123 431 R CA 1.255 57.330 56.100 -0.043 0.000 0.975 431 R CB -0.488 29.790 30.300 -0.037 0.000 0.866 431 R HN 0.506 nan 8.270 nan 0.000 0.446 432 L N 0.513 121.718 121.223 -0.030 0.000 2.056 432 L HA -0.182 4.158 4.340 0.001 0.000 0.207 432 L C 2.346 179.205 176.870 -0.018 0.000 1.078 432 L CA 1.187 56.015 54.840 -0.021 0.000 0.749 432 L CB -0.392 41.653 42.059 -0.023 0.000 0.901 432 L HN 0.198 nan 8.230 nan 0.000 0.433 433 L N -0.624 120.582 121.223 -0.028 0.000 2.046 433 L HA -0.241 4.100 4.340 0.001 0.000 0.208 433 L C 2.523 179.382 176.870 -0.017 0.000 1.077 433 L CA 1.181 56.005 54.840 -0.026 0.000 0.747 433 L CB -0.442 41.593 42.059 -0.039 0.000 0.896 433 L HN 0.274 nan 8.230 nan 0.000 0.432 434 L N -0.922 120.288 121.223 -0.021 0.000 2.083 434 L HA -0.207 4.134 4.340 0.001 0.000 0.209 434 L C 2.515 179.393 176.870 0.012 0.000 1.083 434 L CA 0.852 55.686 54.840 -0.011 0.000 0.752 434 L CB -0.474 41.576 42.059 -0.016 0.000 0.899 434 L HN 0.077 nan 8.230 nan 0.000 0.433 435 V N -0.153 119.771 119.914 0.018 0.000 2.343 435 V HA -0.300 3.821 4.120 0.001 0.000 0.247 435 V C 2.449 178.558 176.094 0.025 0.000 1.051 435 V CA 1.758 64.076 62.300 0.030 0.000 1.036 435 V CB -0.565 31.272 31.823 0.024 0.000 0.654 435 V HN 0.441 nan 8.190 nan 0.000 0.451 436 K N -0.180 120.228 120.400 0.014 0.000 2.057 436 K HA -0.067 4.254 4.320 0.001 0.000 0.206 436 K C 2.084 178.698 176.600 0.024 0.000 1.050 436 K CA 1.528 57.821 56.287 0.010 0.000 0.935 436 K CB -0.296 32.204 32.500 0.001 0.000 0.715 436 K HN 0.389 nan 8.250 nan 0.000 0.439 437 I N 1.326 121.917 120.570 0.036 0.000 2.179 437 I HA -0.298 3.873 4.170 0.001 0.000 0.242 437 I C 2.316 178.517 176.117 0.140 0.000 1.088 437 I CA 1.225 62.577 61.300 0.088 0.000 1.357 437 I CB -0.318 37.712 38.000 0.051 0.000 1.051 437 I HN 0.110 nan 8.210 nan 0.000 0.409 438 L N 0.573 121.838 121.223 0.069 0.000 2.012 438 L HA -0.248 4.092 4.340 0.001 0.000 0.210 438 L C 2.875 179.786 176.870 0.069 0.000 1.073 438 L CA 1.536 56.411 54.840 0.057 0.000 0.748 438 L CB -0.721 41.353 42.059 0.024 0.000 0.891 438 L HN 0.271 nan 8.230 nan 0.000 0.431 439 A N -0.122 122.725 122.820 0.044 0.000 1.902 439 A HA -0.227 4.094 4.320 0.001 0.000 0.217 439 A C 2.268 179.847 177.584 -0.008 0.000 1.181 439 A CA 1.665 53.714 52.037 0.021 0.000 0.623 439 A CB -0.391 18.615 19.000 0.011 0.000 0.818 439 A HN 0.324 nan 8.150 nan 0.000 0.443 440 K N -0.990 119.392 120.400 -0.030 0.000 2.360 440 K HA -0.107 4.214 4.320 0.001 0.000 0.201 440 K C 0.590 177.011 176.600 -0.299 0.000 1.046 440 K CA 1.045 57.244 56.287 -0.146 0.000 0.945 440 K CB -0.163 32.234 32.500 -0.172 0.000 0.750 440 K HN 0.628 nan 8.250 nan 0.000 0.464 441 H N -0.736 118.320 119.070 -0.024 0.000 2.487 441 H HA 0.124 4.680 4.556 0.001 0.000 0.290 441 H C 0.784 176.098 175.328 -0.025 0.000 1.081 441 H CA 0.487 56.519 56.048 -0.027 0.000 1.116 441 H CB 0.855 30.594 29.762 -0.038 0.000 1.560 441 H HN 0.388 nan 8.280 nan 0.000 0.548 442 G N 1.233 110.051 108.800 0.031 0.000 2.160 442 G HA2 -0.272 3.688 3.960 0.001 0.000 0.251 442 G HA3 -0.272 3.688 3.960 0.001 0.000 0.251 442 G C 0.059 174.978 174.900 0.032 0.000 1.008 442 G CA 0.395 45.509 45.100 0.023 0.000 0.724 442 G HN 0.239 nan 8.290 nan 0.000 0.514 443 V N 2.133 122.070 119.914 0.039 0.000 2.357 443 V HA 0.698 4.819 4.120 0.001 0.000 0.284 443 V C 0.315 176.442 176.094 0.055 0.000 1.018 443 V CA -0.632 61.691 62.300 0.039 0.000 0.841 443 V CB 1.527 33.352 31.823 0.003 0.000 0.991 443 V HN 0.315 nan 8.190 nan 0.000 0.437 444 M N 2.436 122.074 119.600 0.063 0.000 2.508 444 M HA 0.482 4.963 4.480 0.001 0.000 0.327 444 M C 0.180 176.529 176.300 0.082 0.000 1.160 444 M CA -0.422 54.914 55.300 0.060 0.000 0.980 444 M CB 1.436 34.060 32.600 0.039 0.000 1.693 444 M HN 0.674 nan 8.290 nan 0.000 0.452 445 D N 1.356 121.799 120.400 0.072 0.000 2.692 445 D HA -0.255 4.386 4.640 0.001 0.000 0.233 445 D C -0.607 175.745 176.300 0.087 0.000 1.172 445 D CA 0.902 54.938 54.000 0.060 0.000 0.636 445 D CB -1.339 39.479 40.800 0.031 0.000 1.028 445 D HN 0.585 nan 8.370 nan 0.000 0.419 446 Y N 0.529 120.835 120.300 0.009 0.000 2.511 446 Y HA 0.286 4.837 4.550 0.001 0.000 0.332 446 Y C 0.408 176.316 175.900 0.013 0.000 1.177 446 Y CA -0.068 58.039 58.100 0.013 0.000 1.422 446 Y CB 0.504 38.973 38.460 0.015 0.000 1.271 446 Y HN 0.071 nan 8.280 nan 0.000 0.550 447 I N 6.853 126.962 120.570 -0.769 0.000 2.411 447 I HA 0.410 4.581 4.170 0.001 0.000 0.284 447 I C 0.003 175.584 176.117 -0.894 0.000 1.012 447 I CA -1.031 59.897 61.300 -0.619 0.000 1.119 447 I CB 1.051 38.880 38.000 -0.287 0.000 1.261 447 I HN 0.821 nan 8.210 nan 0.000 0.448 448 A N 8.994 131.399 122.820 -0.692 0.000 2.520 448 A HA 0.363 4.684 4.320 0.001 0.000 0.235 448 A C -2.027 175.488 177.584 -0.116 0.000 1.065 448 A CA -0.621 51.237 52.037 -0.299 0.000 0.764 448 A CB -0.546 18.485 19.000 0.052 0.000 1.002 448 A HN 0.515 nan 8.150 nan 0.000 0.502 449 P HA 0.125 nan 4.420 nan 0.000 0.272 449 P C -0.789 176.541 177.300 0.050 0.000 1.230 449 P CA -0.358 62.771 63.100 0.049 0.000 0.788 449 P CB 0.461 32.230 31.700 0.115 0.000 0.949 450 D N 1.040 121.427 120.400 -0.022 0.000 2.382 450 D HA 0.123 4.764 4.640 0.001 0.000 0.245 450 D C 0.255 176.566 176.300 0.019 0.000 1.120 450 D CA 0.545 54.470 54.000 -0.125 0.000 0.890 450 D CB 0.213 40.949 40.800 -0.107 0.000 1.201 450 D HN 0.373 nan 8.370 nan 0.000 0.433 451 F N -0.879 119.082 119.950 0.019 0.000 2.733 451 F HA 0.202 4.730 4.527 0.001 0.000 0.380 451 F C 0.671 176.486 175.800 0.025 0.000 1.324 451 F CA -0.869 57.148 58.000 0.029 0.000 1.178 451 F CB 0.009 39.033 39.000 0.040 0.000 1.093 451 F HN -0.000 nan 8.300 nan 0.000 0.512 452 D N 0.287 120.684 120.400 -0.006 0.000 2.349 452 D HA 0.034 4.675 4.640 0.001 0.000 0.224 452 D C 0.386 176.718 176.300 0.053 0.000 1.029 452 D CA 0.763 54.761 54.000 -0.004 0.000 0.879 452 D CB -0.132 40.623 40.800 -0.075 0.000 0.906 452 D HN 0.394 nan 8.370 nan 0.000 0.528 453 T N -4.157 110.447 114.554 0.082 0.000 2.903 453 T HA 0.305 4.656 4.350 0.001 0.000 0.299 453 T C 0.681 175.439 174.700 0.098 0.000 1.093 453 T CA -0.944 61.202 62.100 0.077 0.000 1.002 453 T CB 2.901 71.802 68.868 0.056 0.000 1.127 453 T HN -0.145 nan 8.240 nan 0.000 0.488 454 K N 0.489 120.944 120.400 0.090 0.000 2.063 454 K HA -0.219 4.102 4.320 0.001 0.000 0.208 454 K C 1.606 178.258 176.600 0.087 0.000 1.048 454 K CA 2.266 58.610 56.287 0.095 0.000 0.928 454 K CB -0.425 32.131 32.500 0.094 0.000 0.713 454 K HN 0.748 nan 8.250 nan 0.000 0.442 455 D N 0.429 120.875 120.400 0.076 0.000 2.092 455 D HA -0.171 4.470 4.640 0.001 0.000 0.193 455 D C 1.613 177.955 176.300 0.071 0.000 0.994 455 D CA 1.733 55.773 54.000 0.067 0.000 0.828 455 D CB 0.123 40.956 40.800 0.057 0.000 0.963 455 D HN 0.191 nan 8.370 nan 0.000 0.450 456 K N -0.095 120.351 120.400 0.077 0.000 2.032 456 K HA -0.092 4.229 4.320 0.001 0.000 0.209 456 K C 2.234 178.901 176.600 0.111 0.000 1.048 456 K CA 1.265 57.605 56.287 0.088 0.000 0.927 456 K CB -0.234 32.319 32.500 0.090 0.000 0.712 456 K HN 0.171 nan 8.250 nan 0.000 0.441 457 A N 1.395 124.294 122.820 0.131 0.000 1.898 457 A HA -0.204 4.117 4.320 0.001 0.000 0.216 457 A C 2.053 179.686 177.584 0.082 0.000 1.181 457 A CA 1.277 53.393 52.037 0.131 0.000 0.620 457 A CB -0.432 18.650 19.000 0.136 0.000 0.819 457 A HN 0.292 nan 8.150 nan 0.000 0.442 458 Q N -0.457 119.388 119.800 0.075 0.000 2.170 458 Q HA -0.163 4.177 4.340 0.001 0.000 0.203 458 Q C 2.011 178.039 176.000 0.046 0.000 0.976 458 Q CA 1.532 57.368 55.803 0.055 0.000 0.858 458 Q CB -0.142 28.630 28.738 0.056 0.000 0.907 458 Q HN 0.647 nan 8.270 nan 0.000 0.433 459 K N 0.404 120.837 120.400 0.054 0.000 2.057 459 K HA -0.085 4.235 4.320 0.001 0.000 0.206 459 K C 2.018 178.648 176.600 0.050 0.000 1.050 459 K CA 0.872 57.188 56.287 0.048 0.000 0.935 459 K CB -0.034 32.497 32.500 0.051 0.000 0.715 459 K HN 0.162 nan 8.250 nan 0.000 0.439 460 L N 0.315 121.578 121.223 0.066 0.000 2.191 460 L HA -0.134 4.207 4.340 0.001 0.000 0.212 460 L C 2.222 179.121 176.870 0.048 0.000 1.103 460 L CA 0.815 55.697 54.840 0.071 0.000 0.769 460 L CB -0.345 41.775 42.059 0.101 0.000 0.908 460 L HN 0.188 nan 8.230 nan 0.000 0.438 461 A N -0.784 122.055 122.820 0.033 0.000 2.238 461 A HA -0.017 4.304 4.320 0.001 0.000 0.208 461 A C 1.053 178.637 177.584 -0.001 0.000 1.177 461 A CA 0.074 52.115 52.037 0.006 0.000 0.804 461 A CB -0.144 18.858 19.000 0.004 0.000 0.823 461 A HN 0.391 nan 8.150 nan 0.000 0.482 462 K N -1.332 119.074 120.400 0.010 0.000 3.167 462 K HA -0.112 4.209 4.320 0.001 0.000 0.272 462 K C -0.759 175.837 176.600 -0.007 0.000 1.137 462 K CA 0.595 56.884 56.287 0.004 0.000 0.800 462 K CB -2.241 30.259 32.500 -0.000 0.000 1.253 462 K HN 0.227 nan 8.250 nan 0.000 0.497 463 V N 1.346 121.259 119.914 -0.002 0.000 2.370 463 V HA 0.151 4.271 4.120 0.001 0.000 0.283 463 V C 0.149 176.240 176.094 -0.005 0.000 1.023 463 V CA -0.572 61.720 62.300 -0.013 0.000 0.857 463 V CB 1.603 33.421 31.823 -0.008 0.000 0.985 463 V HN 0.147 nan 8.190 nan 0.000 0.443 464 D N 4.356 124.746 120.400 -0.017 0.000 2.499 464 D HA 0.228 4.869 4.640 0.001 0.000 0.225 464 D C 0.871 177.161 176.300 -0.017 0.000 1.124 464 D CA -0.190 53.804 54.000 -0.009 0.000 0.938 464 D CB 0.994 41.787 40.800 -0.012 0.000 1.014 464 D HN 0.523 nan 8.370 nan 0.000 0.517 465 I N 2.445 123.015 120.570 0.001 0.000 2.394 465 I HA -0.209 3.962 4.170 0.001 0.000 0.251 465 I C 1.881 178.010 176.117 0.020 0.000 1.136 465 I CA 0.864 62.166 61.300 0.004 0.000 1.425 465 I CB 0.317 38.344 38.000 0.045 0.000 1.079 465 I HN 0.390 nan 8.210 nan 0.000 0.425 466 A N 0.663 123.502 122.820 0.033 0.000 1.902 466 A HA -0.173 4.148 4.320 0.001 0.000 0.217 466 A C 2.456 180.053 177.584 0.022 0.000 1.181 466 A CA 1.755 53.819 52.037 0.045 0.000 0.623 466 A CB -0.894 18.130 19.000 0.041 0.000 0.818 466 A HN 0.528 nan 8.150 nan 0.000 0.443 467 A N -0.318 122.501 122.820 -0.002 0.000 1.898 467 A HA 0.034 4.355 4.320 0.001 0.000 0.216 467 A C 2.161 179.712 177.584 -0.055 0.000 1.181 467 A CA 1.375 53.400 52.037 -0.020 0.000 0.620 467 A CB -0.595 18.392 19.000 -0.023 0.000 0.819 467 A HN 0.457 nan 8.150 nan 0.000 0.442 468 L N -0.660 120.509 121.223 -0.090 0.000 2.046 468 L HA -0.194 4.146 4.340 0.001 0.000 0.208 468 L C 3.084 179.806 176.870 -0.246 0.000 1.077 468 L CA 1.072 55.807 54.840 -0.174 0.000 0.747 468 L CB -0.589 41.345 42.059 -0.208 0.000 0.896 468 L HN 0.431 nan 8.230 nan 0.000 0.432 469 A N 0.103 122.821 122.820 -0.170 0.000 1.902 469 A HA -0.168 4.152 4.320 0.001 0.000 0.217 469 A C 2.555 180.136 177.584 -0.004 0.000 1.181 469 A CA 1.754 53.718 52.037 -0.121 0.000 0.623 469 A CB -0.693 18.445 19.000 0.231 0.000 0.818 469 A HN 0.399 nan 8.150 nan 0.000 0.443 470 A N 0.806 123.638 122.820 0.019 0.000 1.877 470 A HA -0.196 4.125 4.320 0.001 0.000 0.216 470 A C 1.995 179.590 177.584 0.018 0.000 1.186 470 A CA 1.888 53.950 52.037 0.043 0.000 0.620 470 A CB -0.705 18.313 19.000 0.030 0.000 0.822 470 A HN 0.794 nan 8.150 nan 0.000 0.443 471 E N -0.464 119.718 120.200 -0.031 0.000 2.208 471 E HA -0.201 4.149 4.350 0.001 0.000 0.193 471 E C 1.831 178.422 176.600 -0.015 0.000 0.988 471 E CA 1.415 57.800 56.400 -0.025 0.000 0.828 471 E CB -0.154 29.515 29.700 -0.052 0.000 0.763 471 E HN 0.424 nan 8.360 nan 0.000 0.478 472 K N 0.770 121.102 120.400 -0.113 0.000 2.025 472 K HA -0.093 4.228 4.320 0.001 0.000 0.207 472 K C 2.033 178.722 176.600 0.147 0.000 1.049 472 K CA 1.582 57.802 56.287 -0.112 0.000 0.933 472 K CB -0.278 31.860 32.500 -0.603 0.000 0.714 472 K HN 0.177 nan 8.250 nan 0.000 0.438 473 M N 1.110 120.813 119.600 0.172 0.000 2.159 473 M HA -0.102 4.379 4.480 0.001 0.000 0.263 473 M C 1.885 178.272 176.300 0.145 0.000 1.063 473 M CA 1.716 57.174 55.300 0.264 0.000 1.110 473 M CB -0.257 32.508 32.600 0.276 0.000 1.374 473 M HN 0.159 nan 8.290 nan 0.000 0.411 474 K N -1.134 119.332 120.400 0.109 0.000 2.057 474 K HA -0.202 4.118 4.320 0.001 0.000 0.207 474 K C 1.959 178.594 176.600 0.058 0.000 1.049 474 K CA 1.665 57.992 56.287 0.067 0.000 0.931 474 K CB -0.444 32.090 32.500 0.057 0.000 0.714 474 K HN 0.401 nan 8.250 nan 0.000 0.440 475 F N 1.670 121.600 119.950 -0.034 0.000 2.146 475 F HA -0.107 4.421 4.527 0.001 0.000 0.298 475 F C 1.682 177.434 175.800 -0.079 0.000 1.096 475 F CA 1.448 59.403 58.000 -0.075 0.000 1.275 475 F CB -0.032 38.930 39.000 -0.064 0.000 1.008 475 F HN -0.114 nan 8.300 nan 0.000 0.480 476 K N -0.006 120.241 120.400 -0.256 0.000 2.097 476 K HA -0.179 4.142 4.320 0.001 0.000 0.206 476 K C 2.055 178.505 176.600 -0.250 0.000 1.049 476 K CA 1.839 57.937 56.287 -0.315 0.000 0.933 476 K CB -0.288 32.251 32.500 0.066 0.000 0.717 476 K HN 0.467 nan 8.250 nan 0.000 0.442 477 Q N -0.330 119.391 119.800 -0.131 0.000 2.378 477 Q HA -0.071 4.269 4.340 0.001 0.000 0.205 477 Q C 1.694 177.617 176.000 -0.128 0.000 0.954 477 Q CA 1.439 57.188 55.803 -0.090 0.000 0.901 477 Q CB 0.330 29.052 28.738 -0.026 0.000 0.981 477 Q HN 0.460 nan 8.270 nan 0.000 0.483 478 T N -2.630 111.807 114.554 -0.196 0.000 3.556 478 T HA 0.098 4.449 4.350 0.001 0.000 0.204 478 T C 1.600 176.118 174.700 -0.303 0.000 0.896 478 T CA -0.468 61.521 62.100 -0.186 0.000 1.380 478 T CB -0.727 68.073 68.868 -0.113 0.000 1.584 478 T HN 0.067 nan 8.240 nan 0.000 0.411 479 L N 1.474 122.457 121.223 -0.401 0.000 2.043 479 L HA -0.146 4.194 4.340 0.001 0.000 0.212 479 L C 2.980 179.249 176.870 -1.001 0.000 1.075 479 L CA 2.349 56.828 54.840 -0.602 0.000 0.752 479 L CB -0.491 41.260 42.059 -0.513 0.000 0.891 479 L HN 0.649 nan 8.230 nan 0.000 0.432 480 E N -0.785 118.704 120.200 -1.185 0.000 2.058 480 E HA -0.279 4.071 4.350 0.001 0.000 0.194 480 E C 2.069 178.491 176.600 -0.295 0.000 0.997 480 E CA 1.318 57.200 56.400 -0.864 0.000 0.801 480 E CB 0.110 29.347 29.700 -0.773 0.000 0.746 480 E HN 0.494 nan 8.360 nan 0.000 0.450 481 Q N 0.397 120.042 119.800 -0.258 0.000 2.170 481 Q HA -0.159 4.182 4.340 0.001 0.000 0.203 481 Q C 1.856 177.832 176.000 -0.040 0.000 0.976 481 Q CA 1.275 57.022 55.803 -0.095 0.000 0.858 481 Q CB -0.192 28.494 28.738 -0.087 0.000 0.907 481 Q HN 0.479 nan 8.270 nan 0.000 0.433 482 E N -0.778 119.367 120.200 -0.093 0.000 2.150 482 E HA -0.148 4.203 4.350 0.001 0.000 0.193 482 E C 1.671 178.357 176.600 0.143 0.000 0.985 482 E CA 0.420 56.817 56.400 -0.005 0.000 0.814 482 E CB -0.040 29.634 29.700 -0.043 0.000 0.752 482 E HN 0.376 nan 8.360 nan 0.000 0.466 483 W N 1.452 122.735 121.300 -0.028 0.000 2.381 483 W HA -0.058 4.603 4.660 0.001 0.000 0.301 483 W C 2.093 178.600 176.519 -0.020 0.000 1.205 483 W CA 0.619 57.950 57.345 -0.022 0.000 1.285 483 W CB -0.628 28.822 29.460 -0.016 0.000 1.133 483 W HN -0.036 nan 8.180 nan 0.000 0.521 484 K N 0.467 121.006 120.400 0.232 0.000 2.057 484 K HA -0.166 4.155 4.320 0.001 0.000 0.207 484 K C 1.915 178.571 176.600 0.093 0.000 1.049 484 K CA 1.451 57.821 56.287 0.137 0.000 0.931 484 K CB -0.448 32.117 32.500 0.107 0.000 0.714 484 K HN -0.213 nan 8.250 nan 0.000 0.440 485 K N 0.818 121.267 120.400 0.080 0.000 2.009 485 K HA -0.151 4.169 4.320 0.001 0.000 0.210 485 K C 2.026 178.659 176.600 0.055 0.000 1.049 485 K CA 1.811 58.132 56.287 0.056 0.000 0.929 485 K CB -0.174 32.352 32.500 0.044 0.000 0.714 485 K HN 0.248 nan 8.250 nan 0.000 0.440 486 E N -0.547 119.695 120.200 0.070 0.000 2.110 486 E HA -0.214 4.137 4.350 0.001 0.000 0.193 486 E C 1.776 178.395 176.600 0.031 0.000 0.988 486 E CA 1.106 57.537 56.400 0.052 0.000 0.804 486 E CB -0.123 29.618 29.700 0.067 0.000 0.745 486 E HN 0.360 nan 8.360 nan 0.000 0.458 487 A N 1.585 124.426 122.820 0.035 0.000 1.877 487 A HA -0.237 4.084 4.320 0.001 0.000 0.216 487 A C 2.135 179.729 177.584 0.018 0.000 1.186 487 A CA 1.861 53.903 52.037 0.009 0.000 0.620 487 A CB -0.516 18.491 19.000 0.011 0.000 0.822 487 A HN 0.215 nan 8.150 nan 0.000 0.443 488 K N -0.443 119.977 120.400 0.033 0.000 2.057 488 K HA -0.052 4.269 4.320 0.001 0.000 0.206 488 K C 2.155 178.768 176.600 0.022 0.000 1.050 488 K CA 1.171 57.478 56.287 0.032 0.000 0.935 488 K CB -0.328 32.195 32.500 0.039 0.000 0.715 488 K HN 0.354 nan 8.250 nan 0.000 0.439 489 A N 1.470 124.303 122.820 0.021 0.000 1.933 489 A HA -0.119 4.201 4.320 0.001 0.000 0.218 489 A C 1.682 179.271 177.584 0.008 0.000 1.175 489 A CA 1.389 53.435 52.037 0.015 0.000 0.628 489 A CB -0.210 18.800 19.000 0.017 0.000 0.814 489 A HN 0.187 nan 8.150 nan 0.000 0.444 490 K N -1.049 119.353 120.400 0.004 0.000 2.444 490 K HA 0.131 4.451 4.320 0.001 0.000 0.193 490 K C 1.067 177.663 176.600 -0.007 0.000 1.024 490 K CA 0.695 56.979 56.287 -0.005 0.000 1.077 490 K CB -0.337 32.156 32.500 -0.012 0.000 0.833 490 K HN 0.774 nan 8.250 nan 0.000 0.517 491 G N 2.268 111.068 108.800 0.000 0.000 2.198 491 G HA2 -0.343 3.618 3.960 0.001 0.000 0.260 491 G HA3 -0.343 3.618 3.960 0.001 0.000 0.260 491 G C 0.817 175.717 174.900 -0.001 0.000 1.025 491 G CA 0.610 45.712 45.100 0.003 0.000 0.769 491 G HN 0.380 nan 8.290 nan 0.000 0.507 492 R N -0.290 120.205 120.500 -0.008 0.000 2.200 492 R HA 0.493 4.834 4.340 0.001 0.000 0.208 492 R C 1.272 177.571 176.300 -0.002 0.000 1.033 492 R CA 1.313 57.400 56.100 -0.022 0.000 1.000 492 R CB 0.215 30.483 30.300 -0.053 0.000 0.906 492 R HN 0.875 nan 8.270 nan 0.000 0.462 493 A N 0.381 123.215 122.820 0.024 0.000 2.602 493 A HA 0.477 4.797 4.320 0.001 0.000 0.290 493 A C -1.505 176.130 177.584 0.084 0.000 1.114 493 A CA -0.918 51.157 52.037 0.063 0.000 0.683 493 A CB 1.294 20.329 19.000 0.058 0.000 1.281 493 A HN 0.089 nan 8.150 nan 0.000 0.416 494 N N 1.656 120.436 118.700 0.134 0.000 2.844 494 N HA 0.244 4.985 4.740 0.001 0.000 0.268 494 N C -2.331 173.271 175.510 0.152 0.000 1.574 494 N CA -1.133 51.984 53.050 0.111 0.000 0.838 494 N CB 1.497 40.036 38.487 0.086 0.000 1.177 494 N HN 0.392 nan 8.380 nan 0.000 0.495 495 P HA -0.150 nan 4.420 nan 0.000 0.221 495 P C 0.487 177.863 177.300 0.126 0.000 1.145 495 P CA 1.261 64.465 63.100 0.174 0.000 0.795 495 P CB 0.528 32.305 31.700 0.129 0.000 0.775 496 E N 0.542 120.781 120.200 0.064 0.000 2.204 496 E HA -0.101 4.249 4.350 0.001 0.000 0.194 496 E C 2.096 178.680 176.600 -0.026 0.000 0.989 496 E CA 0.760 57.176 56.400 0.028 0.000 0.824 496 E CB -1.324 28.384 29.700 0.013 0.000 0.756 496 E HN 0.302 nan 8.360 nan 0.000 0.477 497 L N -0.471 120.678 121.223 -0.124 0.000 2.465 497 L HA -0.041 4.300 4.340 0.001 0.000 0.224 497 L C 0.338 176.868 176.870 -0.567 0.000 1.145 497 L CA 0.693 55.306 54.840 -0.379 0.000 0.834 497 L CB -0.078 41.639 42.059 -0.570 0.000 0.944 497 L HN 0.185 nan 8.230 nan 0.000 0.451 498 Y N -1.640 118.730 120.300 0.117 0.000 2.517 498 Y HA 0.221 4.772 4.550 0.001 0.000 0.330 498 Y C 1.170 177.135 175.900 0.108 0.000 0.917 498 Y CA -0.779 57.392 58.100 0.119 0.000 1.131 498 Y CB -0.145 38.295 38.460 -0.033 0.000 1.175 498 Y HN -0.133 nan 8.280 nan 0.000 0.620 499 K N 0.327 120.840 120.400 0.187 0.000 2.360 499 K HA -0.142 4.178 4.320 0.001 0.000 0.201 499 K C 0.733 177.437 176.600 0.174 0.000 1.046 499 K CA 1.608 57.985 56.287 0.151 0.000 0.945 499 K CB 0.092 32.650 32.500 0.097 0.000 0.750 499 K HN 0.490 nan 8.250 nan 0.000 0.464 500 D N -0.157 120.382 120.400 0.233 0.000 2.340 500 D HA -0.062 4.579 4.640 0.001 0.000 0.217 500 D C 1.426 177.950 176.300 0.373 0.000 1.081 500 D CA -0.003 54.148 54.000 0.252 0.000 0.842 500 D CB -0.064 40.867 40.800 0.218 0.000 0.934 500 D HN -0.110 nan 8.370 nan 0.000 0.511 501 V N 0.407 120.534 119.914 0.355 0.000 2.515 501 V HA -0.125 3.996 4.120 0.001 0.000 0.250 501 V C 0.093 176.415 176.094 0.380 0.000 1.058 501 V CA 1.396 63.908 62.300 0.355 0.000 1.064 501 V CB -0.324 31.510 31.823 0.018 0.000 0.675 501 V HN 0.076 nan 8.190 nan 0.000 0.461 502 D N 0.163 120.716 120.400 0.254 0.000 2.411 502 D HA 0.144 4.785 4.640 0.001 0.000 0.225 502 D C 0.849 177.243 176.300 0.156 0.000 1.156 502 D CA 0.415 54.538 54.000 0.205 0.000 0.874 502 D CB 1.080 41.976 40.800 0.160 0.000 1.034 502 D HN 0.463 nan 8.370 nan 0.000 0.502 503 T N 1.285 115.917 114.554 0.131 0.000 3.223 503 T HA 0.063 4.414 4.350 0.001 0.000 0.259 503 T C 1.746 176.434 174.700 -0.019 0.000 1.015 503 T CA -0.442 61.680 62.100 0.038 0.000 0.908 503 T CB -0.304 68.540 68.868 -0.041 0.000 1.054 503 T HN 0.246 nan 8.240 nan 0.000 0.567 504 I N 2.202 122.769 120.570 -0.005 0.000 2.399 504 I HA -0.083 4.088 4.170 0.001 0.000 0.254 504 I C 1.128 177.153 176.117 -0.154 0.000 1.146 504 I CA 1.043 62.281 61.300 -0.103 0.000 1.412 504 I CB -0.222 37.732 38.000 -0.076 0.000 1.076 504 I HN 0.306 nan 8.210 nan 0.000 0.432 505 N N 0.349 118.997 118.700 -0.087 0.000 2.273 505 N HA 0.019 4.760 4.740 0.001 0.000 0.231 505 N C 0.621 176.085 175.510 -0.077 0.000 1.134 505 N CA 0.449 53.448 53.050 -0.084 0.000 0.856 505 N CB -0.006 38.453 38.487 -0.047 0.000 1.068 505 N HN 0.492 nan 8.380 nan 0.000 0.510 506 D N -0.432 119.912 120.400 -0.093 0.000 2.363 506 D HA 0.030 4.670 4.640 0.001 0.000 0.226 506 D C 1.300 177.535 176.300 -0.109 0.000 1.020 506 D CA 0.591 54.534 54.000 -0.095 0.000 0.892 506 D CB -0.116 40.617 40.800 -0.112 0.000 0.900 506 D HN 0.209 nan 8.370 nan 0.000 0.531 507 G N 0.355 109.084 108.800 -0.117 0.000 2.175 507 G HA2 -0.317 3.644 3.960 0.001 0.000 0.244 507 G HA3 -0.317 3.644 3.960 0.001 0.000 0.244 507 G C 0.839 175.659 174.900 -0.133 0.000 0.982 507 G CA 0.322 45.356 45.100 -0.109 0.000 0.641 507 G HN 0.422 nan 8.290 nan 0.000 0.527 508 K N 0.601 120.889 120.400 -0.187 0.000 2.478 508 K HA 0.430 4.751 4.320 0.001 0.000 0.205 508 K C 0.927 177.385 176.600 -0.236 0.000 1.033 508 K CA 0.560 56.701 56.287 -0.243 0.000 1.091 508 K CB 1.101 33.383 32.500 -0.364 0.000 0.844 508 K HN 0.307 nan 8.250 nan 0.000 0.507 509 S N 0.417 116.020 115.700 -0.163 0.000 2.572 509 S HA 0.002 4.473 4.470 0.001 0.000 0.279 509 S C 1.427 176.023 174.600 -0.007 0.000 1.341 509 S CA 0.026 58.166 58.200 -0.099 0.000 1.043 509 S CB 0.726 63.689 63.200 -0.396 0.000 0.887 509 S HN 0.415 nan 8.310 nan 0.000 0.516 510 S N 4.489 120.267 115.700 0.131 0.000 2.406 510 S HA -0.045 4.425 4.470 0.001 0.000 0.228 510 S C 1.599 176.300 174.600 0.168 0.000 1.020 510 S CA 0.900 59.204 58.200 0.174 0.000 0.965 510 S CB -0.456 62.858 63.200 0.190 0.000 0.798 510 S HN 0.978 nan 8.310 nan 0.000 0.488 511 W N 1.094 122.434 121.300 0.067 0.000 2.871 511 W HA 0.408 5.068 4.660 0.001 0.000 0.267 511 W C 0.500 177.043 176.519 0.041 0.000 1.180 511 W CA -0.361 57.008 57.345 0.040 0.000 1.463 511 W CB -0.465 29.004 29.460 0.016 0.000 0.966 511 W HN 0.210 nan 8.180 nan 0.000 0.605 512 N N 2.791 121.202 118.700 -0.482 0.000 3.050 512 N HA 0.054 4.795 4.740 0.001 0.000 0.289 512 N C -0.806 174.608 175.510 -0.160 0.000 1.209 512 N CA 0.213 53.025 53.050 -0.397 0.000 1.154 512 N CB -0.040 37.920 38.487 -0.879 0.000 1.444 512 N HN 0.047 nan 8.380 nan 0.000 0.529 513 K N 2.243 122.634 120.400 -0.015 0.000 2.185 513 K HA 0.363 4.684 4.320 0.001 0.000 0.269 513 K C -0.442 176.166 176.600 0.013 0.000 0.987 513 K CA -0.382 55.901 56.287 -0.006 0.000 0.865 513 K CB 2.014 34.530 32.500 0.026 0.000 1.090 513 K HN 0.220 nan 8.250 nan 0.000 0.450 514 K N 0.000 120.398 120.400 -0.004 0.000 2.780 514 K HA 0.000 4.321 4.320 0.001 0.000 0.191 514 K CA 0.000 56.290 56.287 0.006 0.000 0.838 514 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 514 K HN 0.000 nan 8.250 nan 0.000 0.543