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 1q3u_1_B DATA FIRST_RESID 20 DATA SEQUENCE SDEVRKNLMD MFRDRQAFSE HTWKMLLSVC RSWAAWCKLN NRKWFPAEPE DATA SEQUENCE DVRDYLLYLQ ARGLAVKTIQ QHLGQLNMLH RRSGLPRPSD SNAVSLVMRR DATA SEQUENCE IRKENVDAGE RAKQALAFER TDFDQVRSLM ENSDRCQDIR NLAFLGIAYN DATA SEQUENCE TLLRIAEIAR IRVKDISRTD GGRMLIHIGR TKTLVSTAGV EKALSLGVTK DATA SEQUENCE LVERWISVSG VADDPNNYLF CRVRKNGVAA PSATSQLSTR ALEGIFEATH DATA SEQUENCE RLIYGAKDDS GQRYLAWSGH SARVGAARDM ARAGVSIPEI MQAGGWTNVN DATA SEQUENCE IVMNYIRNLD SETGAMVRLL ED 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.622 174.600 0.037 0.000 1.055 20 S CA 0.000 58.222 58.200 0.037 0.000 1.107 20 S CB 0.000 63.222 63.200 0.037 0.000 0.593 21 D N 0.368 120.788 120.400 0.033 0.000 2.615 21 D HA 0.286 4.926 4.640 -0.000 0.000 0.259 21 D C 1.527 177.849 176.300 0.036 0.000 0.999 21 D CA 0.720 54.739 54.000 0.031 0.000 0.938 21 D CB -0.002 40.814 40.800 0.026 0.000 1.121 21 D HN 0.577 nan 8.370 nan 0.000 0.487 22 E N 0.330 120.552 120.200 0.037 0.000 2.153 22 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 22 E C 2.095 178.726 176.600 0.050 0.000 0.988 22 E CA 0.626 57.051 56.400 0.041 0.000 0.811 22 E CB 0.275 29.998 29.700 0.038 0.000 0.746 22 E HN 0.072 nan 8.360 nan 0.000 0.466 23 V N 1.285 121.232 119.914 0.055 0.000 2.270 23 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 23 V C 2.215 178.343 176.094 0.056 0.000 1.043 23 V CA 1.845 64.187 62.300 0.070 0.000 1.014 23 V CB -0.487 31.395 31.823 0.097 0.000 0.645 23 V HN 0.204 nan 8.190 nan 0.000 0.447 24 R N 0.142 120.667 120.500 0.042 0.000 2.105 24 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 24 R C 2.418 178.744 176.300 0.042 0.000 1.135 24 R CA 1.596 57.711 56.100 0.025 0.000 0.967 24 R CB -0.408 29.905 30.300 0.021 0.000 0.861 24 R HN 0.485 nan 8.270 nan 0.000 0.442 25 K N 1.014 121.443 120.400 0.049 0.000 1.985 25 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 25 K C 1.678 178.324 176.600 0.076 0.000 1.047 25 K CA 1.593 57.915 56.287 0.059 0.000 0.932 25 K CB -0.088 32.443 32.500 0.051 0.000 0.716 25 K HN 0.097 nan 8.250 nan 0.000 0.439 26 N N 1.299 120.045 118.700 0.075 0.000 2.192 26 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 26 N C 1.710 177.290 175.510 0.116 0.000 1.013 26 N CA 0.782 53.888 53.050 0.092 0.000 0.863 26 N CB -0.275 38.264 38.487 0.085 0.000 0.990 26 N HN 0.182 nan 8.380 nan 0.000 0.430 27 L N 1.087 122.369 121.223 0.099 0.000 2.005 27 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 27 L C 2.174 179.157 176.870 0.189 0.000 1.072 27 L CA 1.384 56.293 54.840 0.115 0.000 0.744 27 L CB -0.990 41.089 42.059 0.034 0.000 0.895 27 L HN 0.172 nan 8.230 nan 0.000 0.433 28 M N -0.884 118.813 119.600 0.162 0.000 2.213 28 M HA -0.211 4.269 4.480 -0.000 0.000 0.263 28 M C 1.621 178.058 176.300 0.228 0.000 1.062 28 M CA 1.456 56.896 55.300 0.234 0.000 1.105 28 M CB -0.468 32.231 32.600 0.165 0.000 1.385 28 M HN 0.125 nan 8.290 nan 0.000 0.417 29 D N 0.093 120.592 120.400 0.164 0.000 2.178 29 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 29 D C 1.923 178.331 176.300 0.180 0.000 0.980 29 D CA 1.081 55.162 54.000 0.134 0.000 0.842 29 D CB -0.056 40.810 40.800 0.112 0.000 0.948 29 D HN 0.273 nan 8.370 nan 0.000 0.472 30 M N -0.802 118.955 119.600 0.262 0.000 2.123 30 M HA -0.086 4.393 4.480 -0.000 0.000 0.263 30 M C 1.914 178.480 176.300 0.443 0.000 1.069 30 M CA 0.824 56.365 55.300 0.403 0.000 1.133 30 M CB -0.243 32.597 32.600 0.401 0.000 1.356 30 M HN 0.035 nan 8.290 nan 0.000 0.415 31 F N 0.982 121.060 119.950 0.214 0.000 2.171 31 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 31 F C 2.410 178.160 175.800 -0.084 0.000 1.090 31 F CA 1.638 59.622 58.000 -0.027 0.000 1.293 31 F CB -0.589 38.389 39.000 -0.037 0.000 1.013 31 F HN 0.069 nan 8.300 nan 0.000 0.486 32 R N 0.526 120.892 120.500 -0.224 0.000 2.103 32 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 32 R C 0.708 176.825 176.300 -0.306 0.000 1.132 32 R CA 2.216 58.122 56.100 -0.323 0.000 0.925 32 R CB -0.693 29.559 30.300 -0.081 0.000 0.842 32 R HN 0.229 nan 8.270 nan 0.000 0.430 33 D N 0.737 121.066 120.400 -0.119 0.000 2.881 33 D HA 0.003 4.642 4.640 -0.000 0.000 0.240 33 D C 0.705 176.996 176.300 -0.015 0.000 1.249 33 D CA 0.029 53.979 54.000 -0.083 0.000 0.839 33 D CB 0.223 41.003 40.800 -0.033 0.000 1.042 33 D HN 0.450 nan 8.370 nan 0.000 0.475 34 R N -0.171 120.251 120.500 -0.130 0.000 2.355 34 R HA -0.143 4.197 4.340 -0.000 0.000 0.219 34 R C 1.504 177.863 176.300 0.099 0.000 1.107 34 R CA 0.774 56.861 56.100 -0.021 0.000 1.021 34 R CB -0.120 29.655 30.300 -0.874 0.000 0.852 34 R HN -0.001 nan 8.270 nan 0.000 0.475 35 Q N 0.920 120.703 119.800 -0.028 0.000 2.378 35 Q HA 0.122 4.462 4.340 -0.000 0.000 0.205 35 Q C 1.973 177.977 176.000 0.006 0.000 0.954 35 Q CA 1.215 57.014 55.803 -0.007 0.000 0.901 35 Q CB 0.083 28.785 28.738 -0.061 0.000 0.981 35 Q HN 0.529 nan 8.270 nan 0.000 0.483 36 A N -0.832 121.942 122.820 -0.077 0.000 2.067 36 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 36 A C 0.223 177.574 177.584 -0.389 0.000 1.158 36 A CA 0.727 52.585 52.037 -0.297 0.000 0.661 36 A CB -0.214 18.481 19.000 -0.508 0.000 0.801 36 A HN 0.301 nan 8.150 nan 0.000 0.452 37 F N -1.582 118.492 119.950 0.205 0.000 2.525 37 F HA 0.519 5.046 4.527 -0.000 0.000 0.346 37 F C 1.014 176.938 175.800 0.208 0.000 1.072 37 F CA -0.578 57.547 58.000 0.209 0.000 1.033 37 F CB 0.859 40.014 39.000 0.258 0.000 1.324 37 F HN -0.100 nan 8.300 nan 0.000 0.491 38 S N -0.014 115.920 115.700 0.389 0.000 2.601 38 S HA 0.067 4.537 4.470 -0.000 0.000 0.271 38 S C 1.100 175.865 174.600 0.274 0.000 1.305 38 S CA -0.399 57.953 58.200 0.253 0.000 1.022 38 S CB 0.982 64.310 63.200 0.213 0.000 0.940 38 S HN 0.775 nan 8.310 nan 0.000 0.525 39 E N 2.088 122.343 120.200 0.092 0.000 2.058 39 E HA -0.227 4.122 4.350 -0.000 0.000 0.194 39 E C 1.183 177.811 176.600 0.046 0.000 0.997 39 E CA 1.521 57.937 56.400 0.026 0.000 0.801 39 E CB -0.267 29.313 29.700 -0.200 0.000 0.746 39 E HN 0.859 nan 8.360 nan 0.000 0.450 40 H N -0.179 118.981 119.070 0.150 0.000 2.421 40 H HA -0.050 4.506 4.556 -0.000 0.000 0.298 40 H C 2.201 177.576 175.328 0.078 0.000 1.087 40 H CA 1.702 57.812 56.048 0.104 0.000 1.330 40 H CB -0.438 29.369 29.762 0.075 0.000 1.388 40 H HN 0.242 nan 8.280 nan 0.000 0.526 41 T N 0.290 114.946 114.554 0.171 0.000 2.708 41 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 41 T C 1.850 176.468 174.700 -0.136 0.000 1.037 41 T CA 1.325 63.415 62.100 -0.017 0.000 1.146 41 T CB -0.367 68.449 68.868 -0.086 0.000 0.865 41 T HN 0.424 nan 8.240 nan 0.000 0.435 42 W N 1.710 123.043 121.300 0.054 0.000 2.379 42 W HA 0.040 4.700 4.660 -0.000 0.000 0.307 42 W C 2.548 179.093 176.519 0.044 0.000 1.200 42 W CA 0.826 58.196 57.345 0.042 0.000 1.297 42 W CB -0.268 29.232 29.460 0.066 0.000 1.140 42 W HN 0.152 nan 8.180 nan 0.000 0.507 43 K N -0.248 120.306 120.400 0.257 0.000 2.089 43 K HA -0.274 4.046 4.320 -0.000 0.000 0.210 43 K C 1.861 178.528 176.600 0.112 0.000 1.048 43 K CA 1.861 58.254 56.287 0.176 0.000 0.926 43 K CB -0.319 32.287 32.500 0.176 0.000 0.714 43 K HN 0.056 nan 8.250 nan 0.000 0.448 44 M N 0.759 120.404 119.600 0.075 0.000 2.193 44 M HA -0.063 4.416 4.480 -0.000 0.000 0.265 44 M C 2.245 178.526 176.300 -0.031 0.000 1.071 44 M CA 0.891 56.203 55.300 0.020 0.000 1.140 44 M CB -0.820 31.788 32.600 0.013 0.000 1.369 44 M HN 0.308 nan 8.290 nan 0.000 0.423 45 L N 0.498 121.672 121.223 -0.082 0.000 2.013 45 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 45 L C 2.236 179.091 176.870 -0.025 0.000 1.073 45 L CA 1.605 56.373 54.840 -0.120 0.000 0.753 45 L CB -0.332 41.558 42.059 -0.281 0.000 0.890 45 L HN 0.247 nan 8.230 nan 0.000 0.432 46 L N -0.952 120.295 121.223 0.041 0.000 1.955 46 L HA -0.276 4.064 4.340 -0.000 0.000 0.213 46 L C 2.797 179.676 176.870 0.015 0.000 1.072 46 L CA 1.639 56.512 54.840 0.055 0.000 0.755 46 L CB -1.038 41.081 42.059 0.101 0.000 0.888 46 L HN 0.299 nan 8.230 nan 0.000 0.432 47 S N -0.255 115.455 115.700 0.018 0.000 2.378 47 S HA -0.224 4.246 4.470 -0.000 0.000 0.229 47 S C 1.941 176.514 174.600 -0.046 0.000 1.052 47 S CA 1.988 60.190 58.200 0.003 0.000 1.084 47 S CB -0.342 62.867 63.200 0.016 0.000 0.950 47 S HN 0.205 nan 8.310 nan 0.000 0.440 48 V N 0.879 120.721 119.914 -0.120 0.000 2.261 48 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 48 V C 2.706 178.783 176.094 -0.029 0.000 1.047 48 V CA 1.925 64.071 62.300 -0.256 0.000 1.015 48 V CB -1.245 30.399 31.823 -0.297 0.000 0.642 48 V HN 0.696 nan 8.190 nan 0.000 0.446 49 C N -0.042 119.273 119.300 0.025 0.000 2.403 49 C HA -0.204 4.256 4.460 -0.000 0.000 0.277 49 C C 2.947 177.950 174.990 0.020 0.000 1.248 49 C CA 1.363 60.438 59.018 0.094 0.000 1.762 49 C CB -1.263 26.500 27.740 0.037 0.000 2.014 49 C HN 0.527 nan 8.230 nan 0.000 0.486 50 R N 0.141 120.633 120.500 -0.013 0.000 2.062 50 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 50 R C 2.543 178.875 176.300 0.052 0.000 1.136 50 R CA 1.624 57.704 56.100 -0.033 0.000 0.948 50 R CB -0.798 29.495 30.300 -0.011 0.000 0.845 50 R HN 0.462 nan 8.270 nan 0.000 0.430 51 S N 0.528 116.307 115.700 0.132 0.000 2.372 51 S HA -0.225 4.245 4.470 -0.000 0.000 0.227 51 S C 1.534 176.362 174.600 0.381 0.000 1.044 51 S CA 1.478 59.847 58.200 0.282 0.000 1.050 51 S CB -0.314 63.084 63.200 0.330 0.000 0.901 51 S HN 0.591 nan 8.310 nan 0.000 0.447 52 W N 1.729 123.051 121.300 0.037 0.000 2.378 52 W HA -0.122 4.538 4.660 -0.000 0.000 0.313 52 W C 2.380 178.904 176.519 0.008 0.000 1.197 52 W CA 1.154 58.381 57.345 -0.197 0.000 1.304 52 W CB -0.863 28.485 29.460 -0.186 0.000 1.148 52 W HN 0.435 nan 8.180 nan 0.000 0.494 53 A N 1.597 124.348 122.820 -0.115 0.000 1.873 53 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 53 A C 2.182 179.633 177.584 -0.222 0.000 1.193 53 A CA 3.246 55.071 52.037 -0.355 0.000 0.629 53 A CB -1.539 17.161 19.000 -0.500 0.000 0.826 53 A HN 0.453 nan 8.150 nan 0.000 0.447 54 A N -1.432 121.340 122.820 -0.080 0.000 1.859 54 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 54 A C 2.037 179.606 177.584 -0.025 0.000 1.209 54 A CA 1.936 53.959 52.037 -0.023 0.000 0.639 54 A CB -1.328 17.720 19.000 0.079 0.000 0.835 54 A HN 0.937 nan 8.150 nan 0.000 0.450 55 W N 0.090 121.331 121.300 -0.098 0.000 2.318 55 W HA -0.280 4.380 4.660 -0.000 0.000 0.313 55 W C 2.478 178.833 176.519 -0.273 0.000 1.221 55 W CA 2.082 59.343 57.345 -0.140 0.000 1.266 55 W CB -0.802 28.681 29.460 0.039 0.000 1.150 55 W HN 0.408 nan 8.180 nan 0.000 0.496 56 C N 0.429 119.564 119.300 -0.275 0.000 2.401 56 C HA -0.228 4.232 4.460 -0.000 0.000 0.276 56 C C 2.781 177.511 174.990 -0.434 0.000 1.233 56 C CA 1.786 60.502 59.018 -0.503 0.000 1.753 56 C CB -1.413 25.993 27.740 -0.558 0.000 2.029 56 C HN 0.464 nan 8.230 nan 0.000 0.478 57 K N 0.331 120.544 120.400 -0.311 0.000 1.984 57 K HA -0.154 4.165 4.320 -0.000 0.000 0.209 57 K C 1.830 178.268 176.600 -0.271 0.000 1.046 57 K CA 1.388 57.535 56.287 -0.233 0.000 0.934 57 K CB -0.504 31.893 32.500 -0.172 0.000 0.717 57 K HN 0.319 nan 8.250 nan 0.000 0.438 58 L N 1.477 122.523 121.223 -0.295 0.000 2.551 58 L HA -0.080 4.260 4.340 -0.000 0.000 0.230 58 L C 0.655 177.282 176.870 -0.406 0.000 1.163 58 L CA 1.537 56.200 54.840 -0.294 0.000 0.826 58 L CB -0.248 41.659 42.059 -0.253 0.000 0.943 58 L HN 0.294 nan 8.230 nan 0.000 0.452 59 N N -0.235 118.127 118.700 -0.563 0.000 2.143 59 N HA 0.036 4.776 4.740 -0.000 0.000 0.222 59 N C -0.253 175.003 175.510 -0.425 0.000 1.264 59 N CA 0.371 53.051 53.050 -0.617 0.000 0.897 59 N CB 0.243 38.022 38.487 -1.181 0.000 1.092 59 N HN 0.428 nan 8.380 nan 0.000 0.516 60 N N 0.932 119.428 118.700 -0.340 0.000 2.726 60 N HA -0.181 4.559 4.740 -0.000 0.000 0.253 60 N C -1.231 174.168 175.510 -0.186 0.000 1.059 60 N CA 0.278 53.199 53.050 -0.215 0.000 0.701 60 N CB -0.329 38.064 38.487 -0.156 0.000 0.899 60 N HN 0.131 nan 8.380 nan 0.000 0.548 61 R N 1.132 121.506 120.500 -0.210 0.000 2.686 61 R HA 0.293 4.633 4.340 -0.000 0.000 0.283 61 R C -0.409 175.850 176.300 -0.068 0.000 0.978 61 R CA -0.731 55.296 56.100 -0.122 0.000 0.897 61 R CB 1.113 31.346 30.300 -0.112 0.000 1.192 61 R HN 0.140 nan 8.270 nan 0.000 0.457 62 K N 4.057 124.454 120.400 -0.004 0.000 2.245 62 K HA -0.025 4.294 4.320 -0.000 0.000 0.281 62 K C 0.635 177.265 176.600 0.050 0.000 1.079 62 K CA -0.072 56.230 56.287 0.024 0.000 1.000 62 K CB 0.258 32.757 32.500 -0.001 0.000 1.038 62 K HN 0.755 nan 8.250 nan 0.000 0.430 63 W N 5.297 126.571 121.300 -0.044 0.000 2.560 63 W HA -0.111 4.549 4.660 -0.000 0.000 0.252 63 W C -0.917 175.927 176.519 0.540 0.000 1.242 63 W CA -0.054 57.310 57.345 0.032 0.000 1.242 63 W CB -0.496 28.829 29.460 -0.225 0.000 1.136 63 W HN 0.414 nan 8.180 nan 0.000 0.625 64 F N 1.642 121.127 119.950 -0.776 0.000 2.651 64 F HA 0.412 4.939 4.527 -0.000 0.000 0.327 64 F C -2.555 172.976 175.800 -0.448 0.000 1.133 64 F CA -1.972 55.550 58.000 -0.798 0.000 1.076 64 F CB 0.760 38.714 39.000 -1.742 0.000 1.315 64 F HN -0.389 nan 8.300 nan 0.000 0.499 65 P HA 0.363 nan 4.420 nan 0.000 0.271 65 P C -1.137 175.993 177.300 -0.283 0.000 1.218 65 P CA -0.279 62.198 63.100 -1.038 0.000 0.780 65 P CB 0.873 32.197 31.700 -0.628 0.000 0.901 66 A N 2.419 125.284 122.820 0.075 0.000 2.409 66 A HA 0.173 4.493 4.320 -0.000 0.000 0.262 66 A C 0.127 177.748 177.584 0.063 0.000 1.113 66 A CA -0.286 51.901 52.037 0.249 0.000 0.790 66 A CB -0.169 18.938 19.000 0.178 0.000 1.046 66 A HN 0.537 nan 8.150 nan 0.000 0.496 67 E N 3.532 123.819 120.200 0.145 0.000 2.249 67 E HA 0.202 4.551 4.350 -0.000 0.000 0.280 67 E C -1.811 174.837 176.600 0.079 0.000 1.016 67 E CA -1.786 54.656 56.400 0.070 0.000 0.830 67 E CB 0.929 30.677 29.700 0.079 0.000 1.081 67 E HN 0.408 nan 8.360 nan 0.000 0.395 68 P HA -0.301 nan 4.420 nan 0.000 0.219 68 P C 0.943 178.279 177.300 0.060 0.000 1.159 68 P CA 1.490 64.595 63.100 0.008 0.000 0.944 68 P CB 0.234 31.931 31.700 -0.005 0.000 0.792 69 E N -0.905 119.345 120.200 0.085 0.000 2.153 69 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 69 E C 1.621 178.342 176.600 0.202 0.000 0.988 69 E CA 1.111 57.581 56.400 0.117 0.000 0.811 69 E CB -0.849 28.913 29.700 0.103 0.000 0.746 69 E HN 0.406 nan 8.360 nan 0.000 0.466 70 D N 0.233 120.797 120.400 0.272 0.000 2.123 70 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 70 D C 2.114 178.718 176.300 0.506 0.000 0.976 70 D CA 0.602 54.891 54.000 0.481 0.000 0.831 70 D CB -0.128 41.003 40.800 0.552 0.000 0.974 70 D HN 0.025 nan 8.370 nan 0.000 0.469 71 V N 1.076 121.183 119.914 0.323 0.000 2.626 71 V HA -0.161 3.959 4.120 -0.000 0.000 0.252 71 V C 2.493 178.641 176.094 0.091 0.000 1.067 71 V CA 1.162 63.515 62.300 0.089 0.000 1.081 71 V CB -0.365 31.377 31.823 -0.135 0.000 0.686 71 V HN 0.118 nan 8.190 nan 0.000 0.468 72 R N -0.034 120.525 120.500 0.097 0.000 2.062 72 R HA -0.132 4.208 4.340 -0.000 0.000 0.229 72 R C 2.087 178.433 176.300 0.076 0.000 1.128 72 R CA 1.684 57.820 56.100 0.060 0.000 0.960 72 R CB -0.234 30.102 30.300 0.060 0.000 0.855 72 R HN 0.526 nan 8.270 nan 0.000 0.432 73 D N -0.429 120.064 120.400 0.155 0.000 2.117 73 D HA -0.202 4.437 4.640 -0.000 0.000 0.198 73 D C 1.657 177.994 176.300 0.061 0.000 0.982 73 D CA 1.042 55.160 54.000 0.197 0.000 0.828 73 D CB -0.351 40.694 40.800 0.409 0.000 0.967 73 D HN 0.219 nan 8.370 nan 0.000 0.464 74 Y N 1.996 122.091 120.300 -0.342 0.000 2.128 74 Y HA -0.190 4.360 4.550 -0.000 0.000 0.284 74 Y C 2.250 178.012 175.900 -0.230 0.000 1.154 74 Y CA 1.294 58.987 58.100 -0.678 0.000 1.149 74 Y CB -0.538 37.623 38.460 -0.499 0.000 0.976 74 Y HN -0.097 nan 8.280 nan 0.000 0.505 75 L N -0.812 120.265 121.223 -0.243 0.000 2.093 75 L HA -0.220 4.119 4.340 -0.000 0.000 0.208 75 L C 2.514 179.244 176.870 -0.234 0.000 1.085 75 L CA 1.058 55.712 54.840 -0.311 0.000 0.755 75 L CB -0.746 41.211 42.059 -0.169 0.000 0.904 75 L HN 0.244 nan 8.230 nan 0.000 0.435 76 L N -1.059 120.101 121.223 -0.105 0.000 2.131 76 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 76 L C 2.725 179.577 176.870 -0.029 0.000 1.092 76 L CA 1.253 56.066 54.840 -0.045 0.000 0.759 76 L CB -0.564 41.512 42.059 0.028 0.000 0.903 76 L HN 0.277 nan 8.230 nan 0.000 0.435 77 Y N 0.659 120.866 120.300 -0.155 0.000 2.145 77 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 77 Y C 2.217 178.011 175.900 -0.176 0.000 1.145 77 Y CA 1.417 59.451 58.100 -0.109 0.000 1.148 77 Y CB -0.417 37.975 38.460 -0.113 0.000 0.981 77 Y HN -0.002 nan 8.280 nan 0.000 0.507 78 L N 0.360 121.175 121.223 -0.680 0.000 2.046 78 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 78 L C 2.783 179.389 176.870 -0.441 0.000 1.077 78 L CA 1.886 56.291 54.840 -0.725 0.000 0.747 78 L CB -0.746 40.886 42.059 -0.710 0.000 0.896 78 L HN 0.324 nan 8.230 nan 0.000 0.432 79 Q N 0.306 119.920 119.800 -0.310 0.000 2.061 79 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 79 Q C 2.295 178.198 176.000 -0.161 0.000 0.984 79 Q CA 2.004 57.688 55.803 -0.200 0.000 0.846 79 Q CB -0.114 28.541 28.738 -0.138 0.000 0.902 79 Q HN 0.516 nan 8.270 nan 0.000 0.421 80 A N 1.054 123.793 122.820 -0.136 0.000 1.940 80 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 80 A C 1.997 179.520 177.584 -0.101 0.000 1.176 80 A CA 1.501 53.495 52.037 -0.072 0.000 0.631 80 A CB -0.518 18.492 19.000 0.016 0.000 0.814 80 A HN 0.377 nan 8.150 nan 0.000 0.446 81 R N -1.265 119.109 120.500 -0.209 0.000 2.357 81 R HA 0.085 4.425 4.340 -0.000 0.000 0.202 81 R C 1.254 177.469 176.300 -0.141 0.000 1.047 81 R CA 0.538 56.525 56.100 -0.189 0.000 1.034 81 R CB -0.357 29.747 30.300 -0.326 0.000 0.875 81 R HN 0.758 nan 8.270 nan 0.000 0.473 82 G N 0.751 109.470 108.800 -0.135 0.000 2.143 82 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.248 82 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.248 82 G C 0.131 174.959 174.900 -0.119 0.000 0.991 82 G CA -0.195 44.842 45.100 -0.105 0.000 0.689 82 G HN 0.179 nan 8.290 nan 0.000 0.522 83 L N 0.186 121.309 121.223 -0.167 0.000 2.472 83 L HA 0.583 4.923 4.340 -0.000 0.000 0.260 83 L C 1.434 178.216 176.870 -0.146 0.000 1.209 83 L CA -0.133 54.604 54.840 -0.170 0.000 0.817 83 L CB 0.531 42.440 42.059 -0.250 0.000 1.106 83 L HN 0.366 nan 8.230 nan 0.000 0.479 84 A N 1.423 124.168 122.820 -0.125 0.000 2.327 84 A HA 0.301 4.621 4.320 -0.000 0.000 0.255 84 A C 1.083 178.599 177.584 -0.113 0.000 1.099 84 A CA -0.491 51.487 52.037 -0.098 0.000 0.801 84 A CB 0.565 19.524 19.000 -0.069 0.000 1.062 84 A HN 0.550 nan 8.150 nan 0.000 0.496 85 V N 0.603 120.465 119.914 -0.086 0.000 2.358 85 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 85 V C 2.464 178.509 176.094 -0.081 0.000 1.047 85 V CA 2.400 64.648 62.300 -0.086 0.000 1.035 85 V CB -0.883 30.902 31.823 -0.063 0.000 0.658 85 V HN 0.947 nan 8.190 nan 0.000 0.452 86 K N 0.218 120.581 120.400 -0.061 0.000 2.063 86 K HA -0.148 4.171 4.320 -0.000 0.000 0.208 86 K C 2.287 178.852 176.600 -0.059 0.000 1.048 86 K CA 1.975 58.234 56.287 -0.046 0.000 0.928 86 K CB -0.817 31.668 32.500 -0.026 0.000 0.713 86 K HN 0.446 nan 8.250 nan 0.000 0.442 87 T N 0.777 115.280 114.554 -0.084 0.000 2.684 87 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 87 T C 1.724 176.301 174.700 -0.206 0.000 1.036 87 T CA 1.460 63.490 62.100 -0.117 0.000 1.148 87 T CB -0.202 68.575 68.868 -0.151 0.000 0.863 87 T HN 0.138 nan 8.240 nan 0.000 0.436 88 I N 0.840 121.270 120.570 -0.233 0.000 2.315 88 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 88 I C 2.673 178.696 176.117 -0.158 0.000 1.117 88 I CA 1.238 62.371 61.300 -0.279 0.000 1.404 88 I CB -0.406 37.448 38.000 -0.244 0.000 1.071 88 I HN 0.315 nan 8.210 nan 0.000 0.419 89 Q N 0.125 119.865 119.800 -0.099 0.000 2.224 89 Q HA -0.261 4.079 4.340 -0.000 0.000 0.203 89 Q C 2.126 178.115 176.000 -0.018 0.000 0.970 89 Q CA 1.199 56.968 55.803 -0.057 0.000 0.865 89 Q CB -0.094 28.614 28.738 -0.048 0.000 0.922 89 Q HN 0.406 nan 8.270 nan 0.000 0.445 90 Q N 0.425 120.229 119.800 0.008 0.000 2.050 90 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 90 Q C 1.528 177.614 176.000 0.143 0.000 0.980 90 Q CA 1.768 57.613 55.803 0.070 0.000 0.840 90 Q CB -0.147 28.653 28.738 0.104 0.000 0.898 90 Q HN 0.562 nan 8.270 nan 0.000 0.424 91 H N -0.715 118.338 119.070 -0.029 0.000 2.293 91 H HA -0.139 4.416 4.556 -0.000 0.000 0.300 91 H C 2.008 177.318 175.328 -0.030 0.000 1.082 91 H CA 1.095 57.149 56.048 0.010 0.000 1.308 91 H CB -0.092 29.707 29.762 0.062 0.000 1.375 91 H HN 0.286 nan 8.280 nan 0.000 0.495 92 L N 1.319 122.589 121.223 0.079 0.000 2.013 92 L HA -0.115 4.224 4.340 -0.000 0.000 0.212 92 L C 2.498 179.341 176.870 -0.045 0.000 1.073 92 L CA 2.115 56.938 54.840 -0.028 0.000 0.753 92 L CB -1.120 40.906 42.059 -0.056 0.000 0.890 92 L HN 0.265 nan 8.230 nan 0.000 0.432 93 G N -1.367 107.420 108.800 -0.022 0.000 2.459 93 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 93 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 93 G C 1.416 176.291 174.900 -0.042 0.000 1.183 93 G CA 0.722 45.802 45.100 -0.032 0.000 0.776 93 G HN 0.489 nan 8.290 nan 0.000 0.552 94 Q N -0.208 119.570 119.800 -0.036 0.000 2.084 94 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 94 Q C 2.754 178.732 176.000 -0.037 0.000 0.978 94 Q CA 0.598 56.364 55.803 -0.062 0.000 0.844 94 Q CB -0.548 28.150 28.738 -0.066 0.000 0.898 94 Q HN 0.324 nan 8.270 nan 0.000 0.426 95 L N 1.619 122.817 121.223 -0.041 0.000 2.079 95 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 95 L C 1.936 178.846 176.870 0.067 0.000 1.081 95 L CA 1.511 56.342 54.840 -0.016 0.000 0.752 95 L CB -1.531 40.394 42.059 -0.223 0.000 0.896 95 L HN 0.263 nan 8.230 nan 0.000 0.433 96 N N -0.631 118.049 118.700 -0.034 0.000 2.084 96 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 96 N C 1.905 177.433 175.510 0.030 0.000 1.030 96 N CA 1.228 54.262 53.050 -0.028 0.000 0.849 96 N CB -0.260 38.193 38.487 -0.055 0.000 1.012 96 N HN 0.314 nan 8.380 nan 0.000 0.423 97 M N 0.300 119.890 119.600 -0.016 0.000 2.082 97 M HA -0.195 4.285 4.480 -0.000 0.000 0.258 97 M C 2.006 178.292 176.300 -0.022 0.000 1.069 97 M CA 1.402 56.666 55.300 -0.060 0.000 1.102 97 M CB -0.153 32.348 32.600 -0.165 0.000 1.336 97 M HN 0.102 nan 8.290 nan 0.000 0.404 98 L N 0.112 121.350 121.223 0.024 0.000 2.013 98 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 98 L C 2.029 178.978 176.870 0.132 0.000 1.073 98 L CA 2.216 57.093 54.840 0.060 0.000 0.753 98 L CB -1.011 41.122 42.059 0.124 0.000 0.890 98 L HN 0.365 nan 8.230 nan 0.000 0.432 99 H N -1.200 117.941 119.070 0.118 0.000 2.333 99 H HA -0.033 4.523 4.556 -0.000 0.000 0.302 99 H C 2.405 177.768 175.328 0.057 0.000 1.075 99 H CA 1.806 57.917 56.048 0.104 0.000 1.348 99 H CB -0.182 29.567 29.762 -0.021 0.000 1.393 99 H HN 0.239 nan 8.280 nan 0.000 0.509 100 R N 0.654 121.246 120.500 0.153 0.000 2.073 100 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 100 R C 2.185 178.531 176.300 0.078 0.000 1.134 100 R CA 1.349 57.501 56.100 0.086 0.000 0.952 100 R CB 0.010 30.340 30.300 0.050 0.000 0.850 100 R HN 0.076 nan 8.270 nan 0.000 0.433 101 R N 0.306 120.845 120.500 0.065 0.000 2.159 101 R HA -0.086 4.254 4.340 -0.000 0.000 0.237 101 R C 2.161 178.512 176.300 0.085 0.000 1.131 101 R CA 1.845 57.985 56.100 0.066 0.000 0.982 101 R CB -0.173 30.136 30.300 0.015 0.000 0.868 101 R HN 0.347 nan 8.270 nan 0.000 0.453 102 S N -2.186 113.570 115.700 0.093 0.000 2.528 102 S HA 0.161 4.631 4.470 -0.000 0.000 0.219 102 S C 1.356 176.013 174.600 0.095 0.000 0.985 102 S CA 0.559 58.819 58.200 0.101 0.000 0.914 102 S CB 0.600 63.880 63.200 0.133 0.000 0.776 102 S HN 0.488 nan 8.310 nan 0.000 0.526 103 G N 0.377 109.229 108.800 0.086 0.000 2.201 103 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.212 103 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.212 103 G C -0.064 174.871 174.900 0.059 0.000 0.994 103 G CA 0.056 45.197 45.100 0.068 0.000 0.644 103 G HN 0.499 nan 8.290 nan 0.000 0.508 104 L N 2.148 123.414 121.223 0.072 0.000 2.431 104 L HA 0.541 4.881 4.340 -0.000 0.000 0.260 104 L C -1.288 175.614 176.870 0.053 0.000 1.098 104 L CA -2.248 52.623 54.840 0.051 0.000 0.800 104 L CB 0.638 42.720 42.059 0.037 0.000 1.210 104 L HN -0.026 nan 8.230 nan 0.000 0.465 105 P HA 0.168 nan 4.420 nan 0.000 0.274 105 P C -1.237 176.046 177.300 -0.029 0.000 1.246 105 P CA -0.468 62.629 63.100 -0.005 0.000 0.795 105 P CB 0.624 32.310 31.700 -0.025 0.000 1.006 106 R N 1.911 122.376 120.500 -0.058 0.000 2.410 106 R HA 0.235 4.575 4.340 -0.000 0.000 0.288 106 R C -1.242 174.939 176.300 -0.198 0.000 1.051 106 R CA -1.546 54.480 56.100 -0.123 0.000 1.021 106 R CB 0.068 30.320 30.300 -0.079 0.000 1.032 106 R HN 0.391 nan 8.270 nan 0.000 0.481 107 P HA -0.112 nan 4.420 nan 0.000 0.223 107 P C 0.356 177.557 177.300 -0.165 0.000 1.144 107 P CA 1.188 64.119 63.100 -0.281 0.000 0.783 107 P CB 0.322 31.791 31.700 -0.386 0.000 0.771 108 S N -0.373 115.243 115.700 -0.140 0.000 2.562 108 S HA -0.021 4.448 4.470 -0.000 0.000 0.221 108 S C 1.172 175.730 174.600 -0.071 0.000 0.975 108 S CA 0.532 58.676 58.200 -0.093 0.000 0.918 108 S CB -0.563 62.589 63.200 -0.079 0.000 0.772 108 S HN 0.145 nan 8.310 nan 0.000 0.531 109 D N 1.643 121.998 120.400 -0.075 0.000 2.363 109 D HA 0.121 4.761 4.640 -0.000 0.000 0.226 109 D C -0.092 176.179 176.300 -0.049 0.000 1.020 109 D CA 0.392 54.360 54.000 -0.053 0.000 0.892 109 D CB 0.182 40.952 40.800 -0.050 0.000 0.900 109 D HN 0.152 nan 8.370 nan 0.000 0.531 110 S N 0.090 115.756 115.700 -0.056 0.000 2.454 110 S HA 0.172 4.641 4.470 -0.000 0.000 0.306 110 S C 0.984 175.562 174.600 -0.035 0.000 1.100 110 S CA -0.767 57.407 58.200 -0.044 0.000 1.087 110 S CB 1.994 65.165 63.200 -0.049 0.000 1.019 110 S HN -0.047 nan 8.310 nan 0.000 0.480 111 N N 3.043 121.727 118.700 -0.025 0.000 2.049 111 N HA -0.234 4.506 4.740 -0.000 0.000 0.198 111 N C 1.892 177.391 175.510 -0.019 0.000 1.030 111 N CA 2.039 55.077 53.050 -0.020 0.000 0.870 111 N CB -0.304 38.175 38.487 -0.014 0.000 1.045 111 N HN 0.753 nan 8.380 nan 0.000 0.434 112 A N -0.221 122.590 122.820 -0.014 0.000 1.908 112 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 112 A C 2.473 180.047 177.584 -0.016 0.000 1.181 112 A CA 1.606 53.638 52.037 -0.008 0.000 0.627 112 A CB -0.868 18.134 19.000 0.004 0.000 0.818 112 A HN 0.163 nan 8.150 nan 0.000 0.445 113 V N 0.534 120.430 119.914 -0.029 0.000 2.283 113 V HA -0.201 3.919 4.120 -0.000 0.000 0.243 113 V C 3.066 179.132 176.094 -0.047 0.000 1.039 113 V CA 2.373 64.647 62.300 -0.044 0.000 1.016 113 V CB -0.604 31.177 31.823 -0.071 0.000 0.650 113 V HN 0.837 nan 8.190 nan 0.000 0.449 114 S N -0.063 115.610 115.700 -0.046 0.000 2.383 114 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 114 S C 1.965 176.544 174.600 -0.035 0.000 1.030 114 S CA 1.716 59.891 58.200 -0.042 0.000 1.002 114 S CB -0.627 62.550 63.200 -0.038 0.000 0.829 114 S HN 0.500 nan 8.310 nan 0.000 0.467 115 L N 0.526 121.732 121.223 -0.029 0.000 2.109 115 L HA 0.077 4.417 4.340 -0.000 0.000 0.207 115 L C 2.811 179.666 176.870 -0.026 0.000 1.086 115 L CA 0.823 55.648 54.840 -0.024 0.000 0.760 115 L CB -0.507 41.542 42.059 -0.018 0.000 0.910 115 L HN 0.303 nan 8.230 nan 0.000 0.437 116 V N -0.157 119.741 119.914 -0.027 0.000 2.427 116 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 116 V C 2.488 178.557 176.094 -0.042 0.000 1.051 116 V CA 1.710 63.992 62.300 -0.029 0.000 1.048 116 V CB 0.111 31.920 31.823 -0.024 0.000 0.666 116 V HN 0.400 nan 8.190 nan 0.000 0.456 117 M N 0.097 119.668 119.600 -0.049 0.000 2.108 117 M HA -0.159 4.320 4.480 -0.000 0.000 0.261 117 M C 2.155 178.425 176.300 -0.050 0.000 1.066 117 M CA 1.931 57.196 55.300 -0.058 0.000 1.107 117 M CB -0.679 31.886 32.600 -0.059 0.000 1.356 117 M HN 0.184 nan 8.290 nan 0.000 0.406 118 R N -1.019 119.456 120.500 -0.041 0.000 2.073 118 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 118 R C 2.472 178.752 176.300 -0.035 0.000 1.134 118 R CA 1.853 57.931 56.100 -0.036 0.000 0.952 118 R CB -0.495 29.787 30.300 -0.030 0.000 0.850 118 R HN 0.439 nan 8.270 nan 0.000 0.433 119 R N 1.011 121.492 120.500 -0.033 0.000 2.083 119 R HA -0.150 4.189 4.340 -0.000 0.000 0.237 119 R C 2.208 178.487 176.300 -0.036 0.000 1.137 119 R CA 1.671 57.753 56.100 -0.030 0.000 0.951 119 R CB -0.324 29.962 30.300 -0.025 0.000 0.851 119 R HN 0.179 nan 8.270 nan 0.000 0.434 120 I N 0.332 120.875 120.570 -0.046 0.000 2.163 120 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 120 I C 2.863 178.947 176.117 -0.054 0.000 1.085 120 I CA 1.424 62.691 61.300 -0.056 0.000 1.347 120 I CB -0.431 37.523 38.000 -0.077 0.000 1.044 120 I HN 0.296 nan 8.210 nan 0.000 0.408 121 R N 1.642 122.110 120.500 -0.053 0.000 2.097 121 R HA -0.229 4.111 4.340 -0.000 0.000 0.236 121 R C 2.336 178.613 176.300 -0.039 0.000 1.135 121 R CA 1.925 57.996 56.100 -0.047 0.000 0.934 121 R CB -0.132 30.142 30.300 -0.043 0.000 0.846 121 R HN 0.285 nan 8.270 nan 0.000 0.431 122 K N 0.237 120.617 120.400 -0.034 0.000 2.032 122 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 122 K C 2.163 178.746 176.600 -0.028 0.000 1.048 122 K CA 2.055 58.325 56.287 -0.029 0.000 0.927 122 K CB -0.196 32.288 32.500 -0.025 0.000 0.712 122 K HN 0.402 nan 8.250 nan 0.000 0.441 123 E N 0.804 120.986 120.200 -0.030 0.000 2.058 123 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 123 E C 1.919 178.501 176.600 -0.030 0.000 0.997 123 E CA 1.370 57.753 56.400 -0.028 0.000 0.801 123 E CB -0.111 29.572 29.700 -0.029 0.000 0.746 123 E HN 0.268 nan 8.360 nan 0.000 0.450 124 N N 0.092 118.769 118.700 -0.037 0.000 2.142 124 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 124 N C 1.826 177.317 175.510 -0.032 0.000 1.023 124 N CA 0.744 53.771 53.050 -0.039 0.000 0.852 124 N CB -0.296 38.161 38.487 -0.050 0.000 0.998 124 N HN -0.050 nan 8.380 nan 0.000 0.424 125 V N 1.443 121.338 119.914 -0.031 0.000 2.332 125 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 125 V C 1.687 177.768 176.094 -0.023 0.000 1.055 125 V CA 1.685 63.969 62.300 -0.026 0.000 1.038 125 V CB -0.450 31.357 31.823 -0.026 0.000 0.651 125 V HN 0.331 nan 8.190 nan 0.000 0.450 126 D N 0.394 120.781 120.400 -0.022 0.000 2.117 126 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 126 D C 2.133 178.422 176.300 -0.018 0.000 0.987 126 D CA 1.649 55.638 54.000 -0.019 0.000 0.829 126 D CB -0.168 40.621 40.800 -0.018 0.000 0.961 126 D HN 0.455 nan 8.370 nan 0.000 0.460 127 A N -0.056 122.753 122.820 -0.020 0.000 2.259 127 A HA 0.159 4.479 4.320 -0.000 0.000 0.212 127 A C 1.786 179.359 177.584 -0.018 0.000 1.178 127 A CA 1.736 53.762 52.037 -0.018 0.000 0.734 127 A CB -0.313 18.675 19.000 -0.021 0.000 0.774 127 A HN 0.363 nan 8.150 nan 0.000 0.481 128 G N -1.357 107.432 108.800 -0.018 0.000 2.184 128 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.206 128 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.206 128 G C 0.043 174.933 174.900 -0.017 0.000 0.995 128 G CA 0.248 45.338 45.100 -0.016 0.000 0.651 128 G HN 0.699 nan 8.290 nan 0.000 0.511 129 E N 0.473 120.660 120.200 -0.021 0.000 2.404 129 E HA 0.512 4.862 4.350 -0.000 0.000 0.261 129 E C 0.259 176.849 176.600 -0.018 0.000 1.074 129 E CA -0.175 56.212 56.400 -0.022 0.000 0.917 129 E CB 0.434 30.116 29.700 -0.030 0.000 0.965 129 E HN 0.436 nan 8.360 nan 0.000 0.433 130 R N 1.988 122.480 120.500 -0.012 0.000 2.579 130 R HA 0.382 4.721 4.340 -0.000 0.000 0.260 130 R C -1.537 174.765 176.300 0.002 0.000 1.103 130 R CA -0.393 55.702 56.100 -0.008 0.000 0.942 130 R CB 1.323 31.619 30.300 -0.007 0.000 1.251 130 R HN 0.580 nan 8.270 nan 0.000 0.450 131 A N 3.316 126.137 122.820 0.003 0.000 2.520 131 A HA 0.230 4.550 4.320 -0.000 0.000 0.235 131 A C -0.389 177.213 177.584 0.030 0.000 1.065 131 A CA 0.292 52.340 52.037 0.018 0.000 0.764 131 A CB 0.338 19.345 19.000 0.013 0.000 1.002 131 A HN 0.692 nan 8.150 nan 0.000 0.502 132 K N -0.222 120.218 120.400 0.067 0.000 2.416 132 K HA 0.620 4.940 4.320 -0.000 0.000 0.244 132 K C -0.242 176.317 176.600 -0.069 0.000 1.044 132 K CA -0.309 56.015 56.287 0.063 0.000 0.972 132 K CB 1.017 33.666 32.500 0.249 0.000 1.286 132 K HN 0.858 nan 8.250 nan 0.000 0.500 133 Q N -0.711 118.855 119.800 -0.390 0.000 2.479 133 Q HA 0.614 4.953 4.340 -0.000 0.000 0.276 133 Q C -1.421 173.854 176.000 -1.207 0.000 0.989 133 Q CA -1.234 54.175 55.803 -0.657 0.000 0.864 133 Q CB 1.362 29.961 28.738 -0.232 0.000 1.444 133 Q HN 0.579 nan 8.270 nan 0.000 0.388 134 A N 1.757 123.855 122.820 -1.205 0.000 2.609 134 A HA 0.158 4.477 4.320 -0.000 0.000 0.232 134 A C -0.063 177.288 177.584 -0.389 0.000 1.041 134 A CA -0.106 51.478 52.037 -0.755 0.000 0.753 134 A CB -0.031 18.799 19.000 -0.284 0.000 0.966 134 A HN 0.674 nan 8.150 nan 0.000 0.510 135 L N 2.500 123.654 121.223 -0.115 0.000 2.416 135 L HA 0.498 4.838 4.340 -0.000 0.000 0.272 135 L C 0.812 177.760 176.870 0.130 0.000 1.161 135 L CA 0.526 55.382 54.840 0.026 0.000 0.845 135 L CB 0.345 42.453 42.059 0.082 0.000 1.119 135 L HN 0.926 nan 8.230 nan 0.000 0.464 136 A N 5.043 127.926 122.820 0.105 0.000 2.511 136 A HA 0.227 4.547 4.320 -0.000 0.000 0.242 136 A C -0.552 177.172 177.584 0.233 0.000 1.069 136 A CA -0.020 52.080 52.037 0.106 0.000 0.763 136 A CB -0.508 18.523 19.000 0.053 0.000 1.001 136 A HN 0.690 nan 8.150 nan 0.000 0.498 137 F N 2.745 122.620 119.950 -0.124 0.000 2.363 137 F HA 0.383 4.910 4.527 -0.000 0.000 0.366 137 F C 0.134 175.857 175.800 -0.128 0.000 1.083 137 F CA -0.464 57.296 58.000 -0.400 0.000 1.176 137 F CB 0.566 39.172 39.000 -0.656 0.000 1.432 137 F HN 0.739 nan 8.300 nan 0.000 0.482 138 E N 2.252 122.236 120.200 -0.361 0.000 2.267 138 E HA 0.264 4.614 4.350 -0.000 0.000 0.258 138 E C 0.820 177.125 176.600 -0.491 0.000 1.074 138 E CA -0.815 55.459 56.400 -0.209 0.000 0.915 138 E CB 0.946 30.616 29.700 -0.050 0.000 1.186 138 E HN 0.439 nan 8.360 nan 0.000 0.439 139 R N 0.533 120.843 120.500 -0.316 0.000 2.134 139 R HA -0.216 4.124 4.340 -0.000 0.000 0.248 139 R C 2.024 178.160 176.300 -0.274 0.000 1.143 139 R CA 2.654 58.503 56.100 -0.418 0.000 0.957 139 R CB -1.245 29.015 30.300 -0.067 0.000 0.867 139 R HN 0.621 nan 8.270 nan 0.000 0.441 140 T N 0.603 115.058 114.554 -0.165 0.000 2.653 140 T HA -0.176 4.173 4.350 -0.000 0.000 0.268 140 T C 1.126 175.749 174.700 -0.129 0.000 1.035 140 T CA 2.001 64.041 62.100 -0.099 0.000 1.154 140 T CB -0.404 68.444 68.868 -0.035 0.000 0.862 140 T HN 0.432 nan 8.240 nan 0.000 0.441 141 D N -0.184 120.069 120.400 -0.244 0.000 2.117 141 D HA -0.063 4.577 4.640 -0.000 0.000 0.198 141 D C 1.836 177.947 176.300 -0.316 0.000 0.982 141 D CA 0.805 54.654 54.000 -0.250 0.000 0.828 141 D CB -0.384 40.110 40.800 -0.510 0.000 0.967 141 D HN 0.366 nan 8.370 nan 0.000 0.464 142 F N 2.891 122.374 119.950 -0.778 0.000 2.043 142 F HA -0.229 4.298 4.527 -0.000 0.000 0.297 142 F C 1.852 177.538 175.800 -0.190 0.000 1.121 142 F CA 1.526 59.252 58.000 -0.457 0.000 1.199 142 F CB -0.465 38.157 39.000 -0.629 0.000 0.968 142 F HN -0.185 nan 8.300 nan 0.000 0.478 143 D N 0.036 120.280 120.400 -0.260 0.000 2.126 143 D HA -0.301 4.339 4.640 -0.000 0.000 0.190 143 D C 2.240 178.424 176.300 -0.193 0.000 1.001 143 D CA 1.871 55.705 54.000 -0.276 0.000 0.841 143 D CB -0.909 39.805 40.800 -0.143 0.000 0.949 143 D HN 0.533 nan 8.370 nan 0.000 0.446 144 Q N 0.652 120.394 119.800 -0.096 0.000 2.045 144 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 144 Q C 2.234 178.225 176.000 -0.015 0.000 0.991 144 Q CA 1.595 57.379 55.803 -0.031 0.000 0.851 144 Q CB -0.094 28.665 28.738 0.035 0.000 0.911 144 Q HN 0.097 nan 8.270 nan 0.000 0.418 145 V N 0.973 120.908 119.914 0.035 0.000 2.407 145 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 145 V C 2.566 178.641 176.094 -0.030 0.000 1.055 145 V CA 2.235 64.588 62.300 0.089 0.000 1.049 145 V CB -0.698 31.283 31.823 0.263 0.000 0.662 145 V HN 0.418 nan 8.190 nan 0.000 0.455 146 R N 0.300 120.682 120.500 -0.196 0.000 2.066 146 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 146 R C 1.476 177.692 176.300 -0.141 0.000 1.131 146 R CA 1.592 57.540 56.100 -0.252 0.000 0.955 146 R CB -0.249 29.726 30.300 -0.540 0.000 0.851 146 R HN 0.448 nan 8.270 nan 0.000 0.432 147 S N 1.233 116.855 115.700 -0.130 0.000 3.811 147 S HA 0.154 4.624 4.470 -0.000 0.000 0.205 147 S C 0.250 174.821 174.600 -0.048 0.000 1.445 147 S CA -0.067 58.086 58.200 -0.079 0.000 1.097 147 S CB 0.362 63.517 63.200 -0.074 0.000 1.350 147 S HN 0.345 nan 8.310 nan 0.000 0.471 148 L N -0.078 121.124 121.223 -0.036 0.000 4.747 148 L HA 0.339 4.679 4.340 -0.000 0.000 0.474 148 L C 0.165 177.034 176.870 -0.001 0.000 0.968 148 L CA 0.550 55.381 54.840 -0.015 0.000 1.822 148 L CB -0.234 41.823 42.059 -0.004 0.000 1.767 148 L HN 0.444 nan 8.230 nan 0.000 0.617 149 M N -1.712 117.885 119.600 -0.005 0.000 2.054 149 M HA 0.131 4.611 4.480 -0.000 0.000 0.386 149 M C 1.190 177.496 176.300 0.009 0.000 0.824 149 M CA 0.069 55.377 55.300 0.012 0.000 1.140 149 M CB 1.246 33.863 32.600 0.028 0.000 2.218 149 M HN -0.073 nan 8.290 nan 0.000 0.752 150 E N 1.626 121.819 120.200 -0.013 0.000 2.169 150 E HA -0.235 4.115 4.350 -0.000 0.000 0.202 150 E C 1.291 177.896 176.600 0.007 0.000 1.016 150 E CA 1.736 58.128 56.400 -0.013 0.000 0.817 150 E CB 0.207 29.887 29.700 -0.034 0.000 0.736 150 E HN 0.503 nan 8.360 nan 0.000 0.462 151 N N -0.106 118.598 118.700 0.008 0.000 2.319 151 N HA -0.081 4.659 4.740 -0.000 0.000 0.189 151 N C 0.573 176.097 175.510 0.024 0.000 1.042 151 N CA 0.356 53.415 53.050 0.014 0.000 0.879 151 N CB -0.676 37.815 38.487 0.007 0.000 1.052 151 N HN -0.085 nan 8.380 nan 0.000 0.446 152 S N 2.148 117.862 115.700 0.023 0.000 4.531 152 S HA -0.158 4.312 4.470 -0.000 0.000 0.544 152 S C 0.578 175.203 174.600 0.041 0.000 0.972 152 S CA -0.034 58.184 58.200 0.030 0.000 1.138 152 S CB -0.262 62.958 63.200 0.034 0.000 1.052 152 S HN 0.124 nan 8.310 nan 0.000 0.472 153 D N 3.959 124.381 120.400 0.037 0.000 2.348 153 D HA -0.044 4.596 4.640 -0.000 0.000 0.216 153 D C 0.727 177.059 176.300 0.054 0.000 0.970 153 D CA 0.463 54.488 54.000 0.042 0.000 0.889 153 D CB 0.015 40.832 40.800 0.030 0.000 0.912 153 D HN 0.637 nan 8.370 nan 0.000 0.524 154 R N 0.784 121.316 120.500 0.054 0.000 2.501 154 R HA -0.072 4.268 4.340 -0.000 0.000 0.319 154 R C 1.330 177.687 176.300 0.095 0.000 0.913 154 R CA -0.265 55.873 56.100 0.063 0.000 1.104 154 R CB 0.222 30.555 30.300 0.055 0.000 0.901 154 R HN 0.141 nan 8.270 nan 0.000 0.407 155 C N 3.150 122.514 119.300 0.106 0.000 2.403 155 C HA -0.180 4.280 4.460 -0.000 0.000 0.282 155 C C 2.650 177.785 174.990 0.242 0.000 1.297 155 C CA 1.557 60.675 59.018 0.167 0.000 1.785 155 C CB -0.733 27.087 27.740 0.133 0.000 1.963 155 C HN 0.877 nan 8.230 nan 0.000 0.507 156 Q N -0.605 119.290 119.800 0.159 0.000 2.269 156 Q HA -0.084 4.255 4.340 -0.000 0.000 0.201 156 Q C 1.333 177.381 176.000 0.080 0.000 0.946 156 Q CA 1.910 57.788 55.803 0.125 0.000 0.877 156 Q CB -0.332 28.451 28.738 0.076 0.000 0.963 156 Q HN 0.522 nan 8.270 nan 0.000 0.472 157 D N 0.857 121.308 120.400 0.085 0.000 2.183 157 D HA -0.067 4.573 4.640 -0.000 0.000 0.203 157 D C 1.727 178.081 176.300 0.090 0.000 0.969 157 D CA 0.825 54.866 54.000 0.068 0.000 0.842 157 D CB 0.121 40.958 40.800 0.061 0.000 0.957 157 D HN 0.261 nan 8.370 nan 0.000 0.484 158 I N 0.594 121.251 120.570 0.146 0.000 2.142 158 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 158 I C 2.398 178.628 176.117 0.188 0.000 1.078 158 I CA 1.145 62.570 61.300 0.207 0.000 1.343 158 I CB -0.889 37.295 38.000 0.307 0.000 1.046 158 I HN 0.075 nan 8.210 nan 0.000 0.405 159 R N 1.203 121.765 120.500 0.103 0.000 2.088 159 R HA -0.209 4.131 4.340 -0.000 0.000 0.232 159 R C 2.117 178.325 176.300 -0.153 0.000 1.136 159 R CA 2.217 58.056 56.100 -0.434 0.000 0.926 159 R CB -0.214 29.586 30.300 -0.833 0.000 0.837 159 R HN 0.320 nan 8.270 nan 0.000 0.429 160 N N 0.897 119.541 118.700 -0.093 0.000 2.091 160 N HA -0.216 4.524 4.740 -0.000 0.000 0.193 160 N C 1.529 177.066 175.510 0.046 0.000 1.021 160 N CA 1.153 54.173 53.050 -0.050 0.000 0.862 160 N CB -0.391 38.062 38.487 -0.057 0.000 1.018 160 N HN 0.201 nan 8.380 nan 0.000 0.429 161 L N -0.035 121.232 121.223 0.073 0.000 2.362 161 L HA 0.110 4.450 4.340 -0.000 0.000 0.219 161 L C 1.781 178.761 176.870 0.183 0.000 1.134 161 L CA 1.010 55.923 54.840 0.122 0.000 0.807 161 L CB -0.532 41.585 42.059 0.096 0.000 0.927 161 L HN 0.151 nan 8.230 nan 0.000 0.447 162 A N -1.198 121.731 122.820 0.183 0.000 1.903 162 A HA -0.083 4.236 4.320 -0.000 0.000 0.213 162 A C 2.091 179.859 177.584 0.307 0.000 1.185 162 A CA 0.945 53.128 52.037 0.243 0.000 0.628 162 A CB -0.899 18.213 19.000 0.187 0.000 0.830 162 A HN 0.457 nan 8.150 nan 0.000 0.446 163 F N 1.330 121.332 119.950 0.087 0.000 2.026 163 F HA -0.221 4.306 4.527 -0.000 0.000 0.296 163 F C 1.934 177.584 175.800 -0.249 0.000 1.133 163 F CA 2.011 59.821 58.000 -0.317 0.000 1.188 163 F CB -0.643 37.951 39.000 -0.677 0.000 0.968 163 F HN 0.151 nan 8.300 nan 0.000 0.476 164 L N 0.332 121.374 121.223 -0.302 0.000 1.997 164 L HA -0.257 4.083 4.340 -0.000 0.000 0.216 164 L C 2.850 179.573 176.870 -0.246 0.000 1.074 164 L CA 1.691 56.270 54.840 -0.436 0.000 0.763 164 L CB -1.961 39.993 42.059 -0.176 0.000 0.890 164 L HN 0.434 nan 8.230 nan 0.000 0.434 165 G N 0.213 109.041 108.800 0.046 0.000 2.513 165 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 165 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 165 G C 1.576 176.405 174.900 -0.118 0.000 1.160 165 G CA 1.116 46.200 45.100 -0.026 0.000 0.767 165 G HN 0.322 nan 8.290 nan 0.000 0.571 166 I N 1.096 121.622 120.570 -0.073 0.000 2.286 166 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 166 I C 3.306 179.300 176.117 -0.204 0.000 1.104 166 I CA 0.840 62.094 61.300 -0.075 0.000 1.397 166 I CB -0.258 37.767 38.000 0.042 0.000 1.072 166 I HN 0.264 nan 8.210 nan 0.000 0.417 167 A N 0.223 122.803 122.820 -0.400 0.000 1.908 167 A HA -0.302 4.017 4.320 -0.000 0.000 0.218 167 A C 2.270 179.725 177.584 -0.215 0.000 1.181 167 A CA 1.791 53.582 52.037 -0.409 0.000 0.627 167 A CB -0.980 17.608 19.000 -0.686 0.000 0.818 167 A HN 0.562 nan 8.150 nan 0.000 0.445 168 Y N 0.323 120.439 120.300 -0.307 0.000 2.286 168 Y HA -0.076 4.474 4.550 -0.000 0.000 0.293 168 Y C 2.153 177.913 175.900 -0.234 0.000 1.124 168 Y CA 1.642 59.594 58.100 -0.247 0.000 1.178 168 Y CB -0.422 37.820 38.460 -0.363 0.000 1.010 168 Y HN 0.466 nan 8.280 nan 0.000 0.536 169 N N -1.070 117.521 118.700 -0.182 0.000 2.142 169 N HA -0.175 4.564 4.740 -0.000 0.000 0.186 169 N C 1.526 176.916 175.510 -0.201 0.000 1.023 169 N CA 1.779 54.724 53.050 -0.175 0.000 0.852 169 N CB -0.081 38.373 38.487 -0.056 0.000 0.998 169 N HN 0.495 nan 8.380 nan 0.000 0.424 170 T N -2.362 112.084 114.554 -0.181 0.000 3.014 170 T HA 0.175 4.525 4.350 -0.000 0.000 0.250 170 T C 1.005 175.580 174.700 -0.208 0.000 1.060 170 T CA 0.039 62.041 62.100 -0.164 0.000 1.040 170 T CB 0.154 68.951 68.868 -0.117 0.000 0.971 170 T HN 0.169 nan 8.240 nan 0.000 0.497 171 L N -0.514 120.564 121.223 -0.242 0.000 4.625 171 L HA -0.145 4.195 4.340 -0.000 0.000 0.428 171 L C 0.357 177.061 176.870 -0.277 0.000 1.129 171 L CA 0.366 55.047 54.840 -0.265 0.000 0.978 171 L CB -2.161 39.729 42.059 -0.282 0.000 2.043 171 L HN 0.419 nan 8.230 nan 0.000 0.847 172 L N -0.142 120.949 121.223 -0.221 0.000 2.482 172 L HA 0.139 4.479 4.340 -0.000 0.000 0.273 172 L C 1.310 178.072 176.870 -0.181 0.000 1.228 172 L CA 0.096 54.825 54.840 -0.185 0.000 0.827 172 L CB 0.240 42.229 42.059 -0.117 0.000 1.099 172 L HN 0.117 nan 8.230 nan 0.000 0.494 173 R N 1.627 122.046 120.500 -0.134 0.000 2.531 173 R HA 0.199 4.539 4.340 -0.000 0.000 0.273 173 R C 1.409 177.725 176.300 0.027 0.000 1.070 173 R CA -0.449 55.610 56.100 -0.068 0.000 1.112 173 R CB 0.702 31.010 30.300 0.014 0.000 1.049 173 R HN 0.639 nan 8.270 nan 0.000 0.508 174 I N -0.343 120.293 120.570 0.110 0.000 2.118 174 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 174 I C 1.988 178.168 176.117 0.105 0.000 1.070 174 I CA 1.950 63.351 61.300 0.168 0.000 1.327 174 I CB -0.738 37.393 38.000 0.218 0.000 1.034 174 I HN 0.637 nan 8.210 nan 0.000 0.405 175 A N 0.676 123.550 122.820 0.091 0.000 2.084 175 A HA -0.225 4.095 4.320 -0.000 0.000 0.221 175 A C 2.160 179.784 177.584 0.067 0.000 1.161 175 A CA 2.128 54.213 52.037 0.079 0.000 0.653 175 A CB -0.735 18.330 19.000 0.107 0.000 0.802 175 A HN 0.698 nan 8.150 nan 0.000 0.457 176 E N -0.569 119.666 120.200 0.059 0.000 2.086 176 E HA 0.016 4.365 4.350 -0.000 0.000 0.190 176 E C 1.825 178.466 176.600 0.068 0.000 0.975 176 E CA 0.754 57.182 56.400 0.047 0.000 0.813 176 E CB -0.153 29.551 29.700 0.007 0.000 0.768 176 E HN 0.677 nan 8.360 nan 0.000 0.457 177 I N 1.154 121.768 120.570 0.072 0.000 2.226 177 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 177 I C 2.467 178.667 176.117 0.138 0.000 1.100 177 I CA 0.899 62.265 61.300 0.109 0.000 1.374 177 I CB -0.308 37.756 38.000 0.106 0.000 1.057 177 I HN 0.102 nan 8.210 nan 0.000 0.413 178 A N 0.695 123.556 122.820 0.069 0.000 1.978 178 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 178 A C 2.269 179.838 177.584 -0.025 0.000 1.170 178 A CA 1.442 53.479 52.037 -0.001 0.000 0.636 178 A CB -0.527 18.438 19.000 -0.058 0.000 0.810 178 A HN 0.367 nan 8.150 nan 0.000 0.448 179 R N -0.668 119.875 120.500 0.072 0.000 2.310 179 R HA 0.256 4.596 4.340 -0.000 0.000 0.202 179 R C -0.347 176.181 176.300 0.380 0.000 0.933 179 R CA -0.173 56.043 56.100 0.193 0.000 1.054 179 R CB -0.121 30.280 30.300 0.168 0.000 0.985 179 R HN 0.478 nan 8.270 nan 0.000 0.489 180 I N 2.211 122.983 120.570 0.336 0.000 2.556 180 I HA 0.016 4.185 4.170 -0.000 0.000 0.284 180 I C 0.464 176.800 176.117 0.365 0.000 1.114 180 I CA 0.371 61.860 61.300 0.315 0.000 1.418 180 I CB 0.518 38.690 38.000 0.287 0.000 1.394 180 I HN -0.048 nan 8.210 nan 0.000 0.552 181 R N 4.161 124.785 120.500 0.206 0.000 2.720 181 R HA 0.363 4.703 4.340 -0.000 0.000 0.272 181 R C 0.894 177.238 176.300 0.072 0.000 0.991 181 R CA -0.888 55.255 56.100 0.072 0.000 1.010 181 R CB 1.629 31.885 30.300 -0.073 0.000 1.141 181 R HN 0.381 nan 8.270 nan 0.000 0.494 182 V N 2.100 122.036 119.914 0.035 0.000 2.469 182 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 182 V C 2.165 178.269 176.094 0.018 0.000 1.064 182 V CA 2.126 64.443 62.300 0.027 0.000 1.066 182 V CB -0.792 31.030 31.823 -0.003 0.000 0.667 182 V HN 0.784 nan 8.190 nan 0.000 0.461 183 K N 0.096 120.497 120.400 0.001 0.000 2.362 183 K HA -0.137 4.183 4.320 -0.000 0.000 0.200 183 K C 0.938 177.545 176.600 0.012 0.000 1.046 183 K CA 1.571 57.855 56.287 -0.005 0.000 0.952 183 K CB -0.253 32.233 32.500 -0.025 0.000 0.753 183 K HN 0.380 nan 8.250 nan 0.000 0.466 184 D N 1.121 121.549 120.400 0.047 0.000 2.328 184 D HA 0.123 4.763 4.640 -0.000 0.000 0.226 184 D C 0.362 176.720 176.300 0.096 0.000 1.066 184 D CA 0.330 54.384 54.000 0.089 0.000 0.861 184 D CB 0.171 41.065 40.800 0.156 0.000 0.912 184 D HN 0.305 nan 8.370 nan 0.000 0.521 185 I N 0.826 121.434 120.570 0.064 0.000 2.437 185 I HA 0.188 4.358 4.170 -0.000 0.000 0.298 185 I C 0.655 176.796 176.117 0.040 0.000 0.984 185 I CA -0.329 61.007 61.300 0.060 0.000 1.214 185 I CB 1.686 39.719 38.000 0.055 0.000 1.365 185 I HN -0.129 nan 8.210 nan 0.000 0.469 186 S N 5.895 121.619 115.700 0.041 0.000 2.843 186 S HA 0.728 5.198 4.470 -0.000 0.000 0.301 186 S C -0.689 173.929 174.600 0.030 0.000 1.206 186 S CA -1.100 57.117 58.200 0.028 0.000 0.875 186 S CB 2.655 65.870 63.200 0.025 0.000 1.248 186 S HN 0.618 nan 8.310 nan 0.000 0.555 187 R N -0.366 120.148 120.500 0.024 0.000 2.781 187 R HA 0.692 5.032 4.340 -0.000 0.000 0.269 187 R C -1.169 175.144 176.300 0.021 0.000 1.025 187 R CA -0.651 55.464 56.100 0.024 0.000 0.914 187 R CB 1.900 32.213 30.300 0.021 0.000 1.236 187 R HN 0.918 nan 8.270 nan 0.000 0.465 188 T N -2.434 112.133 114.554 0.021 0.000 2.943 188 T HA 0.184 4.534 4.350 -0.000 0.000 0.284 188 T C 0.519 175.229 174.700 0.016 0.000 1.015 188 T CA -0.898 61.213 62.100 0.019 0.000 1.042 188 T CB 1.186 70.066 68.868 0.020 0.000 1.055 188 T HN 0.397 nan 8.240 nan 0.000 0.500 189 D N 1.523 121.932 120.400 0.014 0.000 2.311 189 D HA -0.053 4.587 4.640 -0.000 0.000 0.212 189 D C 1.969 178.277 176.300 0.013 0.000 0.972 189 D CA 1.191 55.199 54.000 0.012 0.000 0.887 189 D CB -0.369 40.437 40.800 0.010 0.000 0.915 189 D HN 0.870 nan 8.370 nan 0.000 0.497 190 G N -0.499 108.310 108.800 0.015 0.000 2.880 190 G HA2 0.213 4.172 3.960 -0.000 0.000 0.209 190 G HA3 0.213 4.172 3.960 -0.000 0.000 0.209 190 G C 1.261 176.173 174.900 0.019 0.000 1.157 190 G CA 0.486 45.596 45.100 0.017 0.000 0.779 190 G HN 0.403 nan 8.290 nan 0.000 0.539 191 G N -0.576 108.236 108.800 0.020 0.000 2.175 191 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 191 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 191 G C 0.458 175.374 174.900 0.028 0.000 0.982 191 G CA -0.015 45.098 45.100 0.022 0.000 0.641 191 G HN 0.603 nan 8.290 nan 0.000 0.527 192 R N -0.218 120.299 120.500 0.029 0.000 2.459 192 R HA 0.655 4.995 4.340 -0.000 0.000 0.281 192 R C 0.958 177.279 176.300 0.035 0.000 1.050 192 R CA -0.515 55.606 56.100 0.034 0.000 1.055 192 R CB 0.565 30.884 30.300 0.033 0.000 1.045 192 R HN 0.302 nan 8.270 nan 0.000 0.495 193 M N 2.496 122.121 119.600 0.042 0.000 2.242 193 M HA 0.196 4.676 4.480 -0.000 0.000 0.344 193 M C -0.660 175.666 176.300 0.044 0.000 1.140 193 M CA -0.160 55.167 55.300 0.045 0.000 1.160 193 M CB 0.688 33.322 32.600 0.056 0.000 1.491 193 M HN 0.088 nan 8.290 nan 0.000 0.459 194 L N 4.543 125.794 121.223 0.047 0.000 2.342 194 L HA 0.517 4.857 4.340 -0.000 0.000 0.276 194 L C -0.650 176.261 176.870 0.068 0.000 0.997 194 L CA -0.228 54.642 54.840 0.050 0.000 0.838 194 L CB 1.210 43.299 42.059 0.049 0.000 1.224 194 L HN 0.647 nan 8.230 nan 0.000 0.416 195 I N 3.690 124.300 120.570 0.066 0.000 2.297 195 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 195 I C 0.488 176.658 176.117 0.089 0.000 1.033 195 I CA -0.518 60.833 61.300 0.086 0.000 1.253 195 I CB 0.854 38.900 38.000 0.076 0.000 1.396 195 I HN 0.467 nan 8.210 nan 0.000 0.476 196 H N 8.003 127.093 119.070 0.033 0.000 2.742 196 H HA 0.277 4.833 4.556 -0.000 0.000 0.302 196 H C -0.921 174.427 175.328 0.033 0.000 1.069 196 H CA -0.305 55.758 56.048 0.026 0.000 1.446 196 H CB 0.927 30.703 29.762 0.022 0.000 1.462 196 H HN 0.369 nan 8.280 nan 0.000 0.499 197 I N 5.350 125.641 120.570 -0.464 0.000 2.354 197 I HA 0.113 4.283 4.170 -0.000 0.000 0.292 197 I C 1.419 177.265 176.117 -0.452 0.000 0.989 197 I CA -0.260 60.860 61.300 -0.301 0.000 1.188 197 I CB 1.098 39.000 38.000 -0.163 0.000 1.342 197 I HN 0.801 nan 8.210 nan 0.000 0.457 198 G N 6.367 115.053 108.800 -0.191 0.000 2.486 198 G HA2 0.019 3.979 3.960 -0.000 0.000 0.210 198 G HA3 0.019 3.979 3.960 -0.000 0.000 0.210 198 G C 0.761 175.646 174.900 -0.025 0.000 1.168 198 G CA 0.024 45.088 45.100 -0.060 0.000 0.820 198 G HN 0.493 nan 8.290 nan 0.000 0.544 199 R N 0.676 121.175 120.500 -0.003 0.000 2.513 199 R HA 0.508 4.848 4.340 -0.000 0.000 0.301 199 R C -0.669 175.633 176.300 0.003 0.000 0.968 199 R CA -0.174 55.932 56.100 0.009 0.000 0.872 199 R CB 1.619 31.941 30.300 0.037 0.000 1.177 199 R HN 0.304 nan 8.270 nan 0.000 0.444 200 T N -0.674 113.875 114.554 -0.008 0.000 2.807 200 T HA 0.241 4.591 4.350 -0.000 0.000 0.277 200 T C 0.927 175.634 174.700 0.010 0.000 1.006 200 T CA -0.882 61.209 62.100 -0.014 0.000 1.006 200 T CB 1.425 70.259 68.868 -0.057 0.000 1.274 200 T HN 0.601 nan 8.240 nan 0.000 0.569 201 K N -0.079 120.327 120.400 0.011 0.000 2.211 201 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 201 K C 1.621 178.239 176.600 0.030 0.000 1.050 201 K CA 1.798 58.107 56.287 0.037 0.000 0.945 201 K CB -0.568 31.958 32.500 0.043 0.000 0.732 201 K HN 0.781 nan 8.250 nan 0.000 0.451 202 T N -1.429 113.127 114.554 0.005 0.000 3.023 202 T HA 0.200 4.550 4.350 -0.000 0.000 0.253 202 T C 0.121 174.824 174.700 0.005 0.000 1.038 202 T CA -0.542 61.563 62.100 0.009 0.000 0.962 202 T CB 0.337 69.205 68.868 -0.001 0.000 1.018 202 T HN 0.087 nan 8.240 nan 0.000 0.521 203 L N 0.948 122.170 121.223 -0.002 0.000 2.455 203 L HA 0.784 5.124 4.340 -0.000 0.000 0.264 203 L C -1.465 175.407 176.870 0.003 0.000 0.968 203 L CA -1.135 53.703 54.840 -0.003 0.000 0.827 203 L CB 2.523 44.571 42.059 -0.018 0.000 1.317 203 L HN -0.057 nan 8.230 nan 0.000 0.407 204 V N 4.119 124.038 119.914 0.009 0.000 2.465 204 V HA 0.736 4.856 4.120 -0.000 0.000 0.263 204 V C -1.019 175.083 176.094 0.014 0.000 0.981 204 V CA 0.501 62.809 62.300 0.014 0.000 0.838 204 V CB 0.968 32.801 31.823 0.017 0.000 1.068 204 V HN 0.959 nan 8.190 nan 0.000 0.458 205 S N 2.894 118.604 115.700 0.017 0.000 2.599 205 S HA 0.552 5.022 4.470 -0.000 0.000 0.287 205 S C 1.020 175.646 174.600 0.043 0.000 1.105 205 S CA 0.260 58.474 58.200 0.023 0.000 0.899 205 S CB 2.258 65.469 63.200 0.018 0.000 1.100 205 S HN 0.968 nan 8.310 nan 0.000 0.482 206 T N 0.414 114.994 114.554 0.045 0.000 3.148 206 T HA 0.320 4.670 4.350 -0.000 0.000 0.253 206 T C 1.253 176.003 174.700 0.083 0.000 1.134 206 T CA 0.488 62.624 62.100 0.060 0.000 1.051 206 T CB -0.035 68.854 68.868 0.036 0.000 0.959 206 T HN 0.659 nan 8.240 nan 0.000 0.525 207 A N 0.867 123.734 122.820 0.078 0.000 2.085 207 A HA 0.669 4.989 4.320 -0.000 0.000 0.208 207 A C 1.813 179.476 177.584 0.132 0.000 1.191 207 A CA 0.554 52.647 52.037 0.092 0.000 0.799 207 A CB -0.893 18.137 19.000 0.050 0.000 0.877 207 A HN 0.960 nan 8.150 nan 0.000 0.473 208 G N -1.002 107.839 108.800 0.068 0.000 2.582 208 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.300 208 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.300 208 G C 0.221 175.075 174.900 -0.077 0.000 1.300 208 G CA 0.767 45.839 45.100 -0.047 0.000 0.959 208 G HN 1.724 nan 8.290 nan 0.000 0.548 209 V N -0.602 119.191 119.914 -0.201 0.000 3.204 209 V HA 0.659 4.779 4.120 -0.000 0.000 0.298 209 V C -1.567 174.442 176.094 -0.141 0.000 1.328 209 V CA -0.570 61.661 62.300 -0.116 0.000 1.035 209 V CB 2.098 33.862 31.823 -0.100 0.000 1.095 209 V HN 0.919 nan 8.190 nan 0.000 0.442 210 E N 3.817 123.992 120.200 -0.041 0.000 2.165 210 E HA 0.458 4.807 4.350 -0.000 0.000 0.266 210 E C -1.288 175.301 176.600 -0.018 0.000 0.889 210 E CA -0.843 55.554 56.400 -0.004 0.000 0.756 210 E CB 1.911 31.642 29.700 0.051 0.000 1.131 210 E HN 0.368 nan 8.360 nan 0.000 0.411 211 K N 1.405 121.792 120.400 -0.023 0.000 2.240 211 K HA 0.522 4.842 4.320 -0.000 0.000 0.271 211 K C -0.422 176.176 176.600 -0.004 0.000 1.018 211 K CA -0.591 55.679 56.287 -0.029 0.000 0.874 211 K CB 1.870 34.340 32.500 -0.049 0.000 1.098 211 K HN 0.527 nan 8.250 nan 0.000 0.458 212 A N 4.661 127.478 122.820 -0.005 0.000 2.306 212 A HA 0.620 4.940 4.320 -0.000 0.000 0.314 212 A C -0.148 177.442 177.584 0.009 0.000 1.164 212 A CA -0.642 51.401 52.037 0.010 0.000 0.822 212 A CB 0.449 19.456 19.000 0.011 0.000 1.130 212 A HN 0.661 nan 8.150 nan 0.000 0.496 213 L N 1.621 122.860 121.223 0.026 0.000 2.352 213 L HA 0.507 4.846 4.340 -0.000 0.000 0.269 213 L C 1.085 177.981 176.870 0.043 0.000 1.034 213 L CA -0.692 54.169 54.840 0.035 0.000 0.806 213 L CB 1.753 43.845 42.059 0.055 0.000 1.244 213 L HN 0.913 nan 8.230 nan 0.000 0.447 214 S N 0.432 116.166 115.700 0.057 0.000 2.661 214 S HA 0.303 4.773 4.470 -0.000 0.000 0.265 214 S C 1.034 175.676 174.600 0.069 0.000 1.225 214 S CA -0.674 57.564 58.200 0.063 0.000 0.986 214 S CB 0.694 63.944 63.200 0.082 0.000 1.008 214 S HN 0.565 nan 8.310 nan 0.000 0.565 215 L N 0.613 121.874 121.223 0.063 0.000 2.083 215 L HA 0.053 4.393 4.340 -0.000 0.000 0.209 215 L C 2.807 179.720 176.870 0.072 0.000 1.083 215 L CA 1.399 56.275 54.840 0.059 0.000 0.752 215 L CB -1.296 40.792 42.059 0.048 0.000 0.899 215 L HN 0.975 nan 8.230 nan 0.000 0.433 216 G N -0.457 108.396 108.800 0.089 0.000 2.414 216 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.215 216 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.215 216 G C 1.567 176.548 174.900 0.135 0.000 1.188 216 G CA 0.765 45.928 45.100 0.105 0.000 0.783 216 G HN 0.154 nan 8.290 nan 0.000 0.537 217 V N 0.658 120.671 119.914 0.165 0.000 2.427 217 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 217 V C 3.047 179.223 176.094 0.136 0.000 1.051 217 V CA 2.186 64.596 62.300 0.183 0.000 1.048 217 V CB -0.530 31.393 31.823 0.168 0.000 0.666 217 V HN 0.498 nan 8.190 nan 0.000 0.456 218 T N -0.554 114.063 114.554 0.105 0.000 2.803 218 T HA -0.276 4.074 4.350 -0.000 0.000 0.269 218 T C 1.966 176.719 174.700 0.088 0.000 1.052 218 T CA 2.155 64.308 62.100 0.088 0.000 1.136 218 T CB -0.171 68.738 68.868 0.067 0.000 0.864 218 T HN 0.574 nan 8.240 nan 0.000 0.467 219 K N 0.148 120.601 120.400 0.088 0.000 2.001 219 K HA 0.031 4.350 4.320 -0.000 0.000 0.208 219 K C 2.380 179.039 176.600 0.099 0.000 1.048 219 K CA 1.133 57.468 56.287 0.079 0.000 0.932 219 K CB -0.411 32.130 32.500 0.069 0.000 0.715 219 K HN 0.371 nan 8.250 nan 0.000 0.437 220 L N 1.250 122.546 121.223 0.121 0.000 2.189 220 L HA -0.190 4.150 4.340 -0.000 0.000 0.214 220 L C 2.316 179.289 176.870 0.173 0.000 1.097 220 L CA 0.902 55.829 54.840 0.145 0.000 0.764 220 L CB -0.237 41.928 42.059 0.177 0.000 0.900 220 L HN 0.129 nan 8.230 nan 0.000 0.436 221 V N -0.815 119.195 119.914 0.161 0.000 2.535 221 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 221 V C 2.223 178.412 176.094 0.158 0.000 1.045 221 V CA 1.162 63.567 62.300 0.175 0.000 1.058 221 V CB -0.212 31.695 31.823 0.141 0.000 0.689 221 V HN 0.415 nan 8.190 nan 0.000 0.461 222 E N 0.405 120.667 120.200 0.104 0.000 2.058 222 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 222 E C 2.363 178.994 176.600 0.051 0.000 0.997 222 E CA 1.569 58.005 56.400 0.060 0.000 0.801 222 E CB -0.234 29.493 29.700 0.045 0.000 0.746 222 E HN 0.432 nan 8.360 nan 0.000 0.450 223 R N 0.747 121.297 120.500 0.082 0.000 2.105 223 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 223 R C 2.232 178.587 176.300 0.091 0.000 1.135 223 R CA 1.721 57.866 56.100 0.075 0.000 0.967 223 R CB -0.349 30.008 30.300 0.095 0.000 0.861 223 R HN 0.457 nan 8.270 nan 0.000 0.442 224 W N 1.005 122.295 121.300 -0.017 0.000 2.388 224 W HA -0.142 4.518 4.660 -0.000 0.000 0.294 224 W C 1.345 177.823 176.519 -0.069 0.000 1.212 224 W CA 0.898 58.218 57.345 -0.042 0.000 1.271 224 W CB -0.188 29.230 29.460 -0.070 0.000 1.126 224 W HN 0.115 nan 8.180 nan 0.000 0.535 225 I N 1.930 122.321 120.570 -0.299 0.000 2.286 225 I HA -0.351 3.819 4.170 -0.000 0.000 0.248 225 I C 2.765 178.667 176.117 -0.358 0.000 1.115 225 I CA 1.817 62.884 61.300 -0.388 0.000 1.392 225 I CB -0.549 37.371 38.000 -0.133 0.000 1.065 225 I HN 0.014 nan 8.210 nan 0.000 0.418 226 S N 0.597 116.156 115.700 -0.235 0.000 2.311 226 S HA -0.100 4.370 4.470 -0.000 0.000 0.209 226 S C 2.007 176.466 174.600 -0.234 0.000 1.029 226 S CA 0.874 58.965 58.200 -0.181 0.000 0.968 226 S CB -1.028 62.113 63.200 -0.098 0.000 0.946 226 S HN 0.152 nan 8.310 nan 0.000 0.450 227 V N 3.384 123.182 119.914 -0.193 0.000 2.353 227 V HA -0.251 3.869 4.120 -0.000 0.000 0.260 227 V C 3.069 178.982 176.094 -0.302 0.000 1.091 227 V CA 2.413 64.607 62.300 -0.178 0.000 1.088 227 V CB -1.597 30.179 31.823 -0.079 0.000 0.672 227 V HN 0.876 nan 8.190 nan 0.000 0.455 228 S N -0.484 114.848 115.700 -0.612 0.000 2.478 228 S HA 0.248 4.718 4.470 -0.000 0.000 0.222 228 S C 1.639 175.967 174.600 -0.454 0.000 1.008 228 S CA 0.747 58.493 58.200 -0.757 0.000 0.928 228 S CB 0.372 62.478 63.200 -1.824 0.000 0.781 228 S HN 1.510 nan 8.310 nan 0.000 0.518 229 G N 1.269 109.843 108.800 -0.376 0.000 2.273 229 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.280 229 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.280 229 G C 0.648 175.425 174.900 -0.205 0.000 1.047 229 G CA 0.499 45.460 45.100 -0.231 0.000 0.869 229 G HN 1.373 nan 8.290 nan 0.000 0.502 230 V N -3.532 116.222 119.914 -0.267 0.000 2.951 230 V HA 0.455 4.574 4.120 -0.000 0.000 0.255 230 V C 2.588 178.619 176.094 -0.105 0.000 1.088 230 V CA 1.854 64.060 62.300 -0.158 0.000 1.109 230 V CB -0.249 31.486 31.823 -0.146 0.000 0.724 230 V HN 1.283 nan 8.190 nan 0.000 0.471 231 A N 0.133 122.878 122.820 -0.126 0.000 2.239 231 A HA -0.053 4.267 4.320 -0.000 0.000 0.209 231 A C 1.697 179.240 177.584 -0.067 0.000 1.171 231 A CA 1.089 53.075 52.037 -0.085 0.000 0.768 231 A CB -0.664 18.283 19.000 -0.087 0.000 0.790 231 A HN 0.526 nan 8.150 nan 0.000 0.478 232 D N 0.133 120.492 120.400 -0.069 0.000 2.348 232 D HA -0.041 4.599 4.640 -0.000 0.000 0.216 232 D C -0.223 176.051 176.300 -0.043 0.000 0.970 232 D CA 0.898 54.866 54.000 -0.054 0.000 0.889 232 D CB 0.226 40.995 40.800 -0.053 0.000 0.912 232 D HN 0.415 nan 8.370 nan 0.000 0.524 233 D N -0.849 119.525 120.400 -0.044 0.000 2.736 233 D HA 0.095 4.735 4.640 -0.000 0.000 0.243 233 D C -1.930 174.343 176.300 -0.045 0.000 1.304 233 D CA -1.801 52.175 54.000 -0.041 0.000 0.934 233 D CB 2.514 43.291 40.800 -0.039 0.000 1.382 233 D HN -0.179 nan 8.370 nan 0.000 0.571 234 P HA -0.110 nan 4.420 nan 0.000 0.219 234 P C 0.724 177.989 177.300 -0.058 0.000 1.146 234 P CA 0.653 63.728 63.100 -0.042 0.000 0.808 234 P CB 0.553 32.231 31.700 -0.036 0.000 0.779 235 N N -0.328 118.327 118.700 -0.075 0.000 2.461 235 N HA 0.000 4.740 4.740 -0.000 0.000 0.188 235 N C 0.239 175.635 175.510 -0.190 0.000 1.134 235 N CA 0.186 53.163 53.050 -0.122 0.000 0.878 235 N CB -0.319 38.103 38.487 -0.107 0.000 0.972 235 N HN 0.128 nan 8.380 nan 0.000 0.456 236 N N 0.470 119.098 118.700 -0.120 0.000 2.513 236 N HA 0.042 4.782 4.740 -0.000 0.000 0.268 236 N C -0.569 174.903 175.510 -0.064 0.000 1.180 236 N CA 0.058 53.054 53.050 -0.091 0.000 0.948 236 N CB 0.308 38.783 38.487 -0.019 0.000 1.083 236 N HN 0.050 nan 8.380 nan 0.000 0.455 237 Y N 1.348 121.698 120.300 0.084 0.000 2.597 237 Y HA -0.071 4.479 4.550 -0.000 0.000 0.336 237 Y C 1.562 177.550 175.900 0.146 0.000 1.216 237 Y CA -0.318 57.855 58.100 0.122 0.000 1.463 237 Y CB 0.548 39.092 38.460 0.140 0.000 1.303 237 Y HN 0.491 nan 8.280 nan 0.000 0.576 238 L N 2.482 123.906 121.223 0.334 0.000 2.042 238 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 238 L C -0.158 176.851 176.870 0.231 0.000 1.076 238 L CA 1.674 56.643 54.840 0.214 0.000 0.749 238 L CB -0.311 41.837 42.059 0.149 0.000 0.893 238 L HN 0.395 nan 8.230 nan 0.000 0.432 239 F N -0.278 119.871 119.950 0.332 0.000 2.436 239 F HA 0.458 4.984 4.527 -0.000 0.000 0.340 239 F C 0.496 176.434 175.800 0.230 0.000 1.113 239 F CA -0.720 57.415 58.000 0.225 0.000 1.022 239 F CB 0.857 39.829 39.000 -0.046 0.000 1.128 239 F HN 0.108 nan 8.300 nan 0.000 0.466 240 C N 1.667 121.255 119.300 0.481 0.000 3.154 240 C HA 0.838 5.298 4.460 -0.000 0.000 0.312 240 C C -0.385 174.761 174.990 0.261 0.000 1.349 240 C CA -1.527 57.685 59.018 0.324 0.000 1.518 240 C CB 1.857 29.781 27.740 0.307 0.000 1.934 240 C HN 0.976 nan 8.230 nan 0.000 0.462 241 R N 0.860 121.459 120.500 0.166 0.000 2.539 241 R HA 0.707 5.046 4.340 -0.000 0.000 0.275 241 R C -1.311 175.078 176.300 0.148 0.000 1.077 241 R CA -0.318 55.851 56.100 0.115 0.000 1.097 241 R CB 0.451 30.791 30.300 0.067 0.000 1.018 241 R HN 0.580 nan 8.270 nan 0.000 0.483 242 V N 3.576 123.563 119.914 0.122 0.000 2.409 242 V HA 0.330 4.449 4.120 -0.000 0.000 0.291 242 V C 0.188 176.328 176.094 0.076 0.000 1.020 242 V CA -0.907 61.469 62.300 0.126 0.000 0.848 242 V CB 1.437 33.355 31.823 0.158 0.000 0.990 242 V HN 0.752 nan 8.190 nan 0.000 0.430 243 R N 2.770 123.309 120.500 0.065 0.000 2.637 243 R HA 0.222 4.562 4.340 -0.000 0.000 0.269 243 R C 1.439 177.763 176.300 0.041 0.000 1.089 243 R CA -0.558 55.569 56.100 0.046 0.000 1.177 243 R CB 0.703 31.027 30.300 0.039 0.000 1.091 243 R HN 0.792 nan 8.270 nan 0.000 0.540 244 K N 0.605 121.024 120.400 0.031 0.000 2.366 244 K HA -0.247 4.073 4.320 -0.000 0.000 0.202 244 K C 0.780 177.396 176.600 0.028 0.000 1.045 244 K CA 2.227 58.531 56.287 0.027 0.000 0.934 244 K CB -0.323 32.190 32.500 0.022 0.000 0.746 244 K HN 0.575 nan 8.250 nan 0.000 0.470 245 N N 0.116 118.833 118.700 0.029 0.000 2.422 245 N HA 0.054 4.794 4.740 -0.000 0.000 0.181 245 N C 0.797 176.326 175.510 0.031 0.000 1.080 245 N CA 0.540 53.605 53.050 0.026 0.000 0.893 245 N CB 0.517 39.017 38.487 0.022 0.000 0.973 245 N HN 0.376 nan 8.380 nan 0.000 0.456 246 G N -0.787 108.038 108.800 0.042 0.000 2.270 246 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.224 246 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.224 246 G C -0.920 174.013 174.900 0.054 0.000 1.079 246 G CA 0.025 45.157 45.100 0.053 0.000 0.807 246 G HN 0.300 nan 8.290 nan 0.000 0.492 247 V N 0.245 120.192 119.914 0.055 0.000 2.525 247 V HA 0.799 4.919 4.120 -0.000 0.000 0.299 247 V C 0.781 176.912 176.094 0.062 0.000 1.034 247 V CA -0.518 61.808 62.300 0.043 0.000 0.863 247 V CB 1.489 33.327 31.823 0.025 0.000 0.999 247 V HN 1.393 nan 8.190 nan 0.000 0.423 248 A N 3.675 126.530 122.820 0.058 0.000 2.466 248 A HA 0.669 4.988 4.320 -0.000 0.000 0.238 248 A C 0.673 178.292 177.584 0.058 0.000 1.074 248 A CA 0.474 52.565 52.037 0.089 0.000 0.774 248 A CB 0.476 19.464 19.000 -0.020 0.000 1.015 248 A HN 1.679 nan 8.150 nan 0.000 0.498 249 A N 3.227 126.103 122.820 0.093 0.000 3.204 249 A HA 0.610 4.930 4.320 -0.000 0.000 0.327 249 A C -2.486 175.150 177.584 0.086 0.000 0.998 249 A CA -1.359 50.720 52.037 0.071 0.000 0.891 249 A CB -0.342 18.702 19.000 0.073 0.000 1.061 249 A HN 0.611 nan 8.150 nan 0.000 0.478 250 P HA 0.171 nan 4.420 nan 0.000 0.267 250 P C 0.186 177.536 177.300 0.084 0.000 1.195 250 P CA 0.735 63.877 63.100 0.070 0.000 0.773 250 P CB 0.668 32.371 31.700 0.005 0.000 0.837 251 S N 0.486 116.257 115.700 0.119 0.000 2.567 251 S HA 0.649 5.119 4.470 -0.000 0.000 0.270 251 S C -0.635 174.037 174.600 0.120 0.000 1.152 251 S CA -0.007 58.265 58.200 0.121 0.000 0.835 251 S CB 0.899 64.193 63.200 0.157 0.000 1.115 251 S HN 0.328 nan 8.310 nan 0.000 0.459 252 A N 1.297 124.148 122.820 0.052 0.000 2.551 252 A HA 0.359 4.679 4.320 -0.000 0.000 0.252 252 A C 1.241 178.823 177.584 -0.004 0.000 1.199 252 A CA 0.894 52.879 52.037 -0.088 0.000 0.972 252 A CB -0.260 18.678 19.000 -0.103 0.000 1.153 252 A HN 1.105 nan 8.150 nan 0.000 0.559 253 T N -3.864 110.772 114.554 0.136 0.000 3.026 253 T HA 0.264 4.614 4.350 -0.000 0.000 0.245 253 T C 0.850 175.704 174.700 0.257 0.000 1.004 253 T CA 0.753 62.948 62.100 0.159 0.000 1.069 253 T CB -0.099 68.824 68.868 0.092 0.000 1.005 253 T HN 0.306 nan 8.240 nan 0.000 0.472 254 S N 2.323 118.175 115.700 0.253 0.000 2.449 254 S HA 0.481 4.951 4.470 -0.000 0.000 0.310 254 S C -0.519 174.161 174.600 0.132 0.000 1.096 254 S CA -0.873 57.427 58.200 0.166 0.000 1.095 254 S CB 0.945 64.203 63.200 0.096 0.000 1.007 254 S HN 0.628 nan 8.310 nan 0.000 0.474 255 Q N 3.626 123.311 119.800 -0.193 0.000 2.215 255 Q HA 0.589 4.929 4.340 -0.000 0.000 0.256 255 Q C -0.548 175.325 176.000 -0.213 0.000 0.972 255 Q CA -1.099 54.373 55.803 -0.552 0.000 0.889 255 Q CB 0.844 28.813 28.738 -1.282 0.000 1.281 255 Q HN 0.522 nan 8.270 nan 0.000 0.456 256 L N 2.211 123.353 121.223 -0.136 0.000 2.485 256 L HA 0.101 4.441 4.340 -0.000 0.000 0.275 256 L C -0.110 176.695 176.870 -0.109 0.000 1.207 256 L CA 0.789 55.583 54.840 -0.077 0.000 0.855 256 L CB 1.081 43.108 42.059 -0.053 0.000 1.114 256 L HN 0.896 nan 8.230 nan 0.000 0.485 257 S N 1.833 117.485 115.700 -0.080 0.000 2.576 257 S HA 0.159 4.628 4.470 -0.000 0.000 0.276 257 S C 1.337 175.894 174.600 -0.071 0.000 1.339 257 S CA 0.048 58.211 58.200 -0.061 0.000 1.039 257 S CB 0.754 63.934 63.200 -0.033 0.000 0.902 257 S HN 0.850 nan 8.310 nan 0.000 0.516 258 T N 1.044 115.579 114.554 -0.033 0.000 2.788 258 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 258 T C 1.783 176.473 174.700 -0.017 0.000 1.044 258 T CA 1.134 63.225 62.100 -0.015 0.000 1.139 258 T CB -0.470 68.417 68.868 0.032 0.000 0.867 258 T HN 0.656 nan 8.240 nan 0.000 0.454 259 R N 2.079 122.572 120.500 -0.011 0.000 2.117 259 R HA 0.065 4.405 4.340 -0.000 0.000 0.243 259 R C 2.481 178.762 176.300 -0.031 0.000 1.143 259 R CA 1.617 57.712 56.100 -0.009 0.000 0.968 259 R CB -1.095 29.203 30.300 -0.004 0.000 0.863 259 R HN 0.551 nan 8.270 nan 0.000 0.444 260 A N 0.082 122.862 122.820 -0.068 0.000 1.872 260 A HA -0.035 4.285 4.320 -0.000 0.000 0.214 260 A C 2.193 179.659 177.584 -0.198 0.000 1.187 260 A CA 1.254 53.223 52.037 -0.113 0.000 0.614 260 A CB -0.552 18.373 19.000 -0.126 0.000 0.826 260 A HN 0.330 nan 8.150 nan 0.000 0.442 261 L N -0.393 120.669 121.223 -0.269 0.000 2.079 261 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 261 L C 2.524 179.316 176.870 -0.129 0.000 1.081 261 L CA 1.672 56.220 54.840 -0.488 0.000 0.752 261 L CB -0.652 41.158 42.059 -0.414 0.000 0.896 261 L HN 0.496 nan 8.230 nan 0.000 0.433 262 E N -0.058 120.172 120.200 0.049 0.000 2.106 262 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 262 E C 2.261 178.958 176.600 0.161 0.000 0.984 262 E CA 0.913 57.430 56.400 0.195 0.000 0.806 262 E CB -0.268 29.495 29.700 0.105 0.000 0.750 262 E HN 0.574 nan 8.360 nan 0.000 0.458 263 G N 1.741 110.561 108.800 0.034 0.000 2.418 263 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 263 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 263 G C 1.607 176.518 174.900 0.020 0.000 1.158 263 G CA 0.568 45.681 45.100 0.022 0.000 0.771 263 G HN 0.125 nan 8.290 nan 0.000 0.545 264 I N -0.286 120.225 120.570 -0.099 0.000 2.194 264 I HA -0.200 3.970 4.170 -0.000 0.000 0.246 264 I C 2.534 178.647 176.117 -0.008 0.000 1.093 264 I CA 1.187 62.397 61.300 -0.151 0.000 1.355 264 I CB -0.438 37.307 38.000 -0.425 0.000 1.046 264 I HN 0.114 nan 8.210 nan 0.000 0.413 265 F N 1.393 121.405 119.950 0.103 0.000 2.134 265 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 265 F C 2.606 178.588 175.800 0.303 0.000 1.097 265 F CA 1.458 59.587 58.000 0.214 0.000 1.264 265 F CB -0.290 38.825 39.000 0.191 0.000 1.001 265 F HN 0.092 nan 8.300 nan 0.000 0.479 266 E N 0.346 120.763 120.200 0.362 0.000 2.051 266 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 266 E C 2.399 179.136 176.600 0.229 0.000 0.991 266 E CA 1.057 57.602 56.400 0.243 0.000 0.799 266 E CB -0.479 29.303 29.700 0.136 0.000 0.748 266 E HN 0.401 nan 8.360 nan 0.000 0.449 267 A N 1.453 124.378 122.820 0.174 0.000 1.858 267 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 267 A C 2.461 180.151 177.584 0.177 0.000 1.190 267 A CA 2.069 54.185 52.037 0.131 0.000 0.617 267 A CB -1.112 17.932 19.000 0.073 0.000 0.827 267 A HN 0.212 nan 8.150 nan 0.000 0.443 268 T N -1.128 113.573 114.554 0.245 0.000 2.803 268 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 268 T C 1.853 176.817 174.700 0.440 0.000 1.052 268 T CA 1.458 63.758 62.100 0.334 0.000 1.136 268 T CB -0.452 68.648 68.868 0.386 0.000 0.864 268 T HN 0.660 nan 8.240 nan 0.000 0.467 269 H N 1.193 120.455 119.070 0.319 0.000 2.363 269 H HA 0.103 4.659 4.556 -0.000 0.000 0.301 269 H C 2.618 177.973 175.328 0.046 0.000 1.074 269 H CA 1.089 57.103 56.048 -0.056 0.000 1.354 269 H CB -0.037 29.539 29.762 -0.309 0.000 1.397 269 H HN 0.167 nan 8.280 nan 0.000 0.516 270 R N 1.007 121.583 120.500 0.127 0.000 2.096 270 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 270 R C 2.361 178.654 176.300 -0.012 0.000 1.127 270 R CA 0.635 56.770 56.100 0.059 0.000 0.968 270 R CB -0.369 29.982 30.300 0.085 0.000 0.861 270 R HN 0.337 nan 8.270 nan 0.000 0.440 271 L N 1.142 122.373 121.223 0.013 0.000 2.450 271 L HA -0.103 4.237 4.340 -0.000 0.000 0.224 271 L C 1.319 178.125 176.870 -0.107 0.000 1.149 271 L CA 1.606 56.437 54.840 -0.015 0.000 0.816 271 L CB -0.118 41.964 42.059 0.039 0.000 0.932 271 L HN 0.274 nan 8.230 nan 0.000 0.449 272 I N -2.757 117.671 120.570 -0.237 0.000 4.471 272 I HA -0.082 4.088 4.170 -0.000 0.000 0.326 272 I C 0.865 176.450 176.117 -0.887 0.000 1.300 272 I CA 0.128 61.101 61.300 -0.546 0.000 1.237 272 I CB 0.350 37.943 38.000 -0.678 0.000 1.195 272 I HN 0.030 nan 8.210 nan 0.000 0.427 273 Y N 0.804 120.935 120.300 -0.282 0.000 2.563 273 Y HA 0.513 5.063 4.550 -0.000 0.000 0.250 273 Y C 1.331 177.139 175.900 -0.154 0.000 1.126 273 Y CA 0.033 57.977 58.100 -0.261 0.000 1.231 273 Y CB 0.419 38.605 38.460 -0.456 0.000 1.288 273 Y HN 0.088 nan 8.280 nan 0.000 0.537 274 G N 1.577 110.357 108.800 -0.033 0.000 2.698 274 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.233 274 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.233 274 G C 0.158 175.082 174.900 0.041 0.000 1.352 274 G CA -0.708 44.394 45.100 0.003 0.000 0.879 274 G HN 0.781 nan 8.290 nan 0.000 0.567 275 A N 0.007 122.847 122.820 0.033 0.000 2.608 275 A HA 0.355 4.675 4.320 -0.000 0.000 0.239 275 A C 1.006 178.618 177.584 0.047 0.000 1.018 275 A CA 1.768 53.827 52.037 0.036 0.000 0.766 275 A CB -0.053 18.961 19.000 0.022 0.000 0.928 275 A HN 1.369 nan 8.150 nan 0.000 0.512 276 K N 2.867 123.296 120.400 0.048 0.000 2.382 276 K HA 0.035 4.354 4.320 -0.000 0.000 0.286 276 K C -0.106 176.504 176.600 0.018 0.000 1.062 276 K CA 0.015 56.325 56.287 0.039 0.000 1.000 276 K CB 0.152 32.664 32.500 0.021 0.000 0.954 276 K HN 0.752 nan 8.250 nan 0.000 0.470 277 D N 4.551 124.961 120.400 0.016 0.000 2.661 277 D HA -0.190 4.449 4.640 -0.000 0.000 0.283 277 D C -0.255 176.044 176.300 -0.002 0.000 1.470 277 D CA 0.328 54.332 54.000 0.007 0.000 1.126 277 D CB 0.011 40.813 40.800 0.004 0.000 1.145 277 D HN 0.422 nan 8.370 nan 0.000 0.572 278 D N 3.079 123.478 120.400 -0.001 0.000 2.503 278 D HA -0.134 4.506 4.640 -0.000 0.000 0.280 278 D C -0.003 176.292 176.300 -0.009 0.000 1.405 278 D CA 0.455 54.451 54.000 -0.006 0.000 1.049 278 D CB 0.174 40.972 40.800 -0.004 0.000 1.127 278 D HN 0.323 nan 8.370 nan 0.000 0.551 279 S N 1.963 117.654 115.700 -0.015 0.000 2.817 279 S HA 0.284 4.754 4.470 -0.000 0.000 0.262 279 S C 1.312 175.899 174.600 -0.022 0.000 1.051 279 S CA 0.768 58.959 58.200 -0.016 0.000 1.185 279 S CB 0.145 63.337 63.200 -0.015 0.000 1.152 279 S HN 0.722 nan 8.310 nan 0.000 0.653 280 G N 1.512 110.295 108.800 -0.028 0.000 2.220 280 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.269 280 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.269 280 G C -0.079 174.791 174.900 -0.050 0.000 0.977 280 G CA 0.708 45.786 45.100 -0.036 0.000 0.634 280 G HN 0.629 nan 8.290 nan 0.000 0.539 281 Q N 0.433 120.205 119.800 -0.047 0.000 2.354 281 Q HA 0.598 4.937 4.340 -0.000 0.000 0.244 281 Q C 0.836 176.779 176.000 -0.096 0.000 0.969 281 Q CA -0.345 55.425 55.803 -0.056 0.000 0.885 281 Q CB 0.979 29.699 28.738 -0.030 0.000 1.241 281 Q HN 0.463 nan 8.270 nan 0.000 0.461 282 R N 0.330 120.741 120.500 -0.149 0.000 2.580 282 R HA 0.137 4.477 4.340 -0.000 0.000 0.267 282 R C -0.381 175.788 176.300 -0.218 0.000 1.125 282 R CA -0.478 55.429 56.100 -0.322 0.000 1.188 282 R CB 0.289 30.220 30.300 -0.616 0.000 1.155 282 R HN 0.723 nan 8.270 nan 0.000 0.586 283 Y N -0.833 119.424 120.300 -0.072 0.000 3.491 283 Y HA -0.261 4.288 4.550 -0.000 0.000 0.215 283 Y C 1.038 176.864 175.900 -0.123 0.000 1.219 283 Y CA -0.265 57.780 58.100 -0.091 0.000 1.485 283 Y CB -1.762 36.656 38.460 -0.071 0.000 1.450 283 Y HN 0.540 nan 8.280 nan 0.000 0.603 284 L N -0.926 120.267 121.223 -0.050 0.000 2.418 284 L HA 0.209 4.548 4.340 -0.000 0.000 0.218 284 L C 1.451 178.170 176.870 -0.251 0.000 1.125 284 L CA 0.773 55.557 54.840 -0.094 0.000 0.835 284 L CB 0.017 42.035 42.059 -0.068 0.000 0.953 284 L HN 0.438 nan 8.230 nan 0.000 0.454 285 A N -2.125 120.481 122.820 -0.356 0.000 2.530 285 A HA 0.500 4.820 4.320 -0.000 0.000 0.288 285 A C -1.333 175.962 177.584 -0.483 0.000 1.172 285 A CA -0.673 50.817 52.037 -0.911 0.000 0.733 285 A CB 0.575 19.254 19.000 -0.535 0.000 1.320 285 A HN -0.018 nan 8.150 nan 0.000 0.419 286 W N 0.996 122.053 121.300 -0.404 0.000 2.124 286 W HA 0.437 5.097 4.660 -0.000 0.000 0.356 286 W C 0.872 177.333 176.519 -0.098 0.000 1.302 286 W CA 0.714 57.997 57.345 -0.103 0.000 1.293 286 W CB 0.126 29.691 29.460 0.175 0.000 1.199 286 W HN 1.075 nan 8.180 nan 0.000 0.606 287 S N -1.429 114.220 115.700 -0.084 0.000 2.757 287 S HA 0.529 4.999 4.470 -0.000 0.000 0.285 287 S C 0.764 175.016 174.600 -0.581 0.000 1.196 287 S CA -0.356 57.759 58.200 -0.142 0.000 0.856 287 S CB 0.941 64.164 63.200 0.038 0.000 1.212 287 S HN 0.617 nan 8.310 nan 0.000 0.516 288 G N 0.685 109.405 108.800 -0.134 0.000 2.703 288 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.222 288 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.222 288 G C 1.007 175.843 174.900 -0.107 0.000 1.183 288 G CA 1.959 47.056 45.100 -0.005 0.000 0.775 288 G HN 0.854 nan 8.290 nan 0.000 0.615 289 H N 0.036 118.958 119.070 -0.247 0.000 2.551 289 H HA 0.268 4.824 4.556 -0.000 0.000 0.266 289 H C 2.813 177.947 175.328 -0.324 0.000 0.964 289 H CA 0.565 56.478 56.048 -0.226 0.000 1.180 289 H CB 0.107 29.788 29.762 -0.136 0.000 1.408 289 H HN 0.293 nan 8.280 nan 0.000 0.563 290 S N 0.153 115.633 115.700 -0.367 0.000 2.413 290 S HA -0.286 4.184 4.470 -0.000 0.000 0.237 290 S C 2.362 176.865 174.600 -0.163 0.000 1.044 290 S CA 1.158 59.183 58.200 -0.292 0.000 1.024 290 S CB -0.260 62.730 63.200 -0.350 0.000 0.829 290 S HN 0.638 nan 8.310 nan 0.000 0.475 291 A N 1.383 124.092 122.820 -0.185 0.000 1.897 291 A HA -0.002 4.317 4.320 -0.000 0.000 0.215 291 A C 2.148 179.708 177.584 -0.039 0.000 1.181 291 A CA 1.009 53.085 52.037 0.066 0.000 0.620 291 A CB -0.374 18.685 19.000 0.099 0.000 0.821 291 A HN 0.401 nan 8.150 nan 0.000 0.443 292 R N -0.459 119.950 120.500 -0.152 0.000 2.080 292 R HA -0.129 4.211 4.340 -0.000 0.000 0.236 292 R C 2.274 178.575 176.300 0.001 0.000 1.137 292 R CA 1.724 57.766 56.100 -0.097 0.000 0.943 292 R CB -0.827 29.379 30.300 -0.157 0.000 0.846 292 R HN 0.524 nan 8.270 nan 0.000 0.431 293 V N 0.191 119.970 119.914 -0.225 0.000 2.343 293 V HA -0.113 4.006 4.120 -0.000 0.000 0.247 293 V C 1.955 178.005 176.094 -0.073 0.000 1.051 293 V CA 2.388 64.480 62.300 -0.347 0.000 1.036 293 V CB -1.105 30.235 31.823 -0.806 0.000 0.654 293 V HN 0.421 nan 8.190 nan 0.000 0.451 294 G N -0.187 108.590 108.800 -0.039 0.000 2.459 294 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.217 294 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.217 294 G C 1.844 176.794 174.900 0.082 0.000 1.183 294 G CA 1.558 46.689 45.100 0.050 0.000 0.776 294 G HN 1.004 nan 8.290 nan 0.000 0.552 295 A N 1.156 123.982 122.820 0.010 0.000 1.908 295 A HA 0.166 4.486 4.320 -0.000 0.000 0.218 295 A C 2.848 180.410 177.584 -0.037 0.000 1.181 295 A CA 2.586 54.515 52.037 -0.181 0.000 0.627 295 A CB -0.912 17.828 19.000 -0.433 0.000 0.818 295 A HN 0.914 nan 8.150 nan 0.000 0.445 296 A N -0.107 122.758 122.820 0.075 0.000 1.865 296 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 296 A C 2.208 179.828 177.584 0.060 0.000 1.191 296 A CA 1.764 53.872 52.037 0.119 0.000 0.623 296 A CB -0.559 18.574 19.000 0.221 0.000 0.826 296 A HN 0.553 nan 8.150 nan 0.000 0.444 297 R N -0.268 120.271 120.500 0.064 0.000 2.117 297 R HA -0.147 4.193 4.340 -0.000 0.000 0.243 297 R C 1.575 177.899 176.300 0.041 0.000 1.143 297 R CA 1.587 57.714 56.100 0.045 0.000 0.968 297 R CB -0.399 29.926 30.300 0.041 0.000 0.863 297 R HN 0.518 nan 8.270 nan 0.000 0.444 298 D N 0.033 120.466 120.400 0.055 0.000 2.183 298 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 298 D C 1.831 178.156 176.300 0.041 0.000 0.969 298 D CA 1.177 55.217 54.000 0.066 0.000 0.842 298 D CB 0.028 40.910 40.800 0.137 0.000 0.957 298 D HN 0.272 nan 8.370 nan 0.000 0.484 299 M N 0.436 120.049 119.600 0.022 0.000 2.156 299 M HA -0.034 4.446 4.480 -0.000 0.000 0.264 299 M C 2.353 178.660 176.300 0.011 0.000 1.067 299 M CA 0.925 56.233 55.300 0.013 0.000 1.131 299 M CB -0.056 32.549 32.600 0.007 0.000 1.368 299 M HN -0.067 nan 8.290 nan 0.000 0.416 300 A N 0.954 123.779 122.820 0.008 0.000 1.865 300 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 300 A C 2.154 179.741 177.584 0.004 0.000 1.191 300 A CA 1.784 53.820 52.037 -0.001 0.000 0.623 300 A CB -0.731 18.265 19.000 -0.007 0.000 0.826 300 A HN 0.438 nan 8.150 nan 0.000 0.444 301 R N -0.630 119.877 120.500 0.012 0.000 2.120 301 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 301 R C 2.240 178.549 176.300 0.014 0.000 1.123 301 R CA 1.137 57.245 56.100 0.013 0.000 0.975 301 R CB -0.462 29.850 30.300 0.019 0.000 0.866 301 R HN 0.513 nan 8.270 nan 0.000 0.446 302 A N 0.191 123.021 122.820 0.017 0.000 2.168 302 A HA 0.119 4.439 4.320 -0.000 0.000 0.215 302 A C 1.510 179.101 177.584 0.011 0.000 1.152 302 A CA 1.006 53.053 52.037 0.018 0.000 0.716 302 A CB -0.212 18.802 19.000 0.023 0.000 0.794 302 A HN 0.488 nan 8.150 nan 0.000 0.465 303 G N -1.545 107.259 108.800 0.007 0.000 2.132 303 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.234 303 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.234 303 G C 0.193 175.094 174.900 0.002 0.000 0.989 303 G CA 0.044 45.146 45.100 0.003 0.000 0.676 303 G HN 0.795 nan 8.290 nan 0.000 0.522 304 V N 1.629 121.545 119.914 0.003 0.000 2.872 304 V HA 0.419 4.539 4.120 -0.000 0.000 0.307 304 V C 1.563 177.657 176.094 -0.001 0.000 1.072 304 V CA 0.449 62.751 62.300 0.003 0.000 1.148 304 V CB 1.259 33.086 31.823 0.006 0.000 0.954 304 V HN 1.105 nan 8.190 nan 0.000 0.490 305 S N 4.206 119.906 115.700 -0.000 0.000 2.608 305 S HA 0.338 4.808 4.470 -0.000 0.000 0.261 305 S C 1.027 175.623 174.600 -0.005 0.000 1.314 305 S CA -0.460 57.738 58.200 -0.004 0.000 0.992 305 S CB 0.529 63.728 63.200 -0.001 0.000 0.935 305 S HN 0.479 nan 8.310 nan 0.000 0.564 306 I N 1.561 122.124 120.570 -0.012 0.000 2.226 306 I HA -0.054 4.116 4.170 -0.000 0.000 0.245 306 I C -0.501 175.616 176.117 0.001 0.000 1.100 306 I CA 0.768 62.058 61.300 -0.018 0.000 1.374 306 I CB -1.247 36.736 38.000 -0.029 0.000 1.057 306 I HN 0.588 nan 8.210 nan 0.000 0.413 307 P HA -0.153 nan 4.420 nan 0.000 0.219 307 P C 1.254 178.570 177.300 0.026 0.000 1.150 307 P CA 1.464 64.574 63.100 0.016 0.000 0.814 307 P CB -0.094 31.612 31.700 0.010 0.000 0.787 308 E N -0.359 119.853 120.200 0.020 0.000 2.208 308 E HA -0.039 4.310 4.350 -0.000 0.000 0.193 308 E C 2.087 178.710 176.600 0.039 0.000 0.988 308 E CA 0.609 57.022 56.400 0.022 0.000 0.828 308 E CB -0.273 29.434 29.700 0.012 0.000 0.763 308 E HN 0.306 nan 8.360 nan 0.000 0.478 309 I N 0.793 121.391 120.570 0.047 0.000 2.676 309 I HA -0.194 3.975 4.170 -0.000 0.000 0.259 309 I C 2.245 178.477 176.117 0.191 0.000 1.194 309 I CA 0.470 61.822 61.300 0.087 0.000 1.473 309 I CB -0.107 37.917 38.000 0.040 0.000 1.096 309 I HN 0.156 nan 8.210 nan 0.000 0.443 310 M N -0.308 119.384 119.600 0.154 0.000 2.160 310 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 310 M C 2.218 178.610 176.300 0.154 0.000 1.073 310 M CA 1.329 56.770 55.300 0.234 0.000 1.142 310 M CB -1.093 31.592 32.600 0.141 0.000 1.358 310 M HN 0.213 nan 8.290 nan 0.000 0.422 311 Q N 0.472 120.315 119.800 0.073 0.000 2.152 311 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 311 Q C 2.181 178.174 176.000 -0.013 0.000 0.985 311 Q CA 1.986 57.801 55.803 0.019 0.000 0.863 311 Q CB -0.440 28.305 28.738 0.011 0.000 0.904 311 Q HN 0.576 nan 8.270 nan 0.000 0.422 312 A N -0.106 122.723 122.820 0.014 0.000 1.877 312 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 312 A C 1.978 179.481 177.584 -0.134 0.000 1.186 312 A CA 1.836 53.854 52.037 -0.032 0.000 0.620 312 A CB -0.589 18.422 19.000 0.019 0.000 0.822 312 A HN 0.436 nan 8.150 nan 0.000 0.443 313 G N -2.460 106.229 108.800 -0.186 0.000 3.575 313 G HA2 0.422 4.382 3.960 -0.000 0.000 0.273 313 G HA3 0.422 4.382 3.960 -0.000 0.000 0.273 313 G C 0.929 175.344 174.900 -0.809 0.000 1.053 313 G CA 0.479 45.131 45.100 -0.747 0.000 0.803 313 G HN 1.567 nan 8.290 nan 0.000 0.528 314 G N -0.322 108.270 108.800 -0.348 0.000 2.273 314 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.280 314 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.280 314 G C 0.297 175.085 174.900 -0.188 0.000 1.047 314 G CA 0.074 45.027 45.100 -0.245 0.000 0.869 314 G HN 0.286 nan 8.290 nan 0.000 0.502 315 W N -1.167 120.110 121.300 -0.039 0.000 2.485 315 W HA 0.654 5.314 4.660 -0.000 0.000 0.364 315 W C 1.172 177.669 176.519 -0.036 0.000 1.171 315 W CA 0.149 57.469 57.345 -0.042 0.000 1.304 315 W CB 1.446 30.871 29.460 -0.059 0.000 1.335 315 W HN 0.462 nan 8.180 nan 0.000 0.643 316 T N -1.662 113.022 114.554 0.216 0.000 3.403 316 T HA 0.157 4.506 4.350 -0.000 0.000 0.308 316 T C -0.627 174.105 174.700 0.055 0.000 0.952 316 T CA -0.350 61.812 62.100 0.103 0.000 0.970 316 T CB -0.282 68.626 68.868 0.066 0.000 1.189 316 T HN 0.290 nan 8.240 nan 0.000 0.528 317 N N -0.118 118.604 118.700 0.036 0.000 2.336 317 N HA 0.451 5.191 4.740 -0.000 0.000 0.290 317 N C 0.843 176.271 175.510 -0.137 0.000 1.058 317 N CA -0.582 52.444 53.050 -0.042 0.000 0.865 317 N CB 2.021 40.483 38.487 -0.040 0.000 1.581 317 N HN -0.136 nan 8.380 nan 0.000 0.480 318 V N 1.727 121.559 119.914 -0.136 0.000 2.546 318 V HA -0.212 3.908 4.120 -0.000 0.000 0.254 318 V C 1.226 177.145 176.094 -0.291 0.000 1.076 318 V CA 1.327 63.511 62.300 -0.194 0.000 1.087 318 V CB -1.259 30.483 31.823 -0.134 0.000 0.674 318 V HN 0.746 nan 8.190 nan 0.000 0.470 319 N N -0.311 118.236 118.700 -0.256 0.000 2.267 319 N HA 0.021 4.761 4.740 -0.000 0.000 0.226 319 N C 0.883 176.108 175.510 -0.475 0.000 1.314 319 N CA 0.291 53.170 53.050 -0.285 0.000 0.887 319 N CB 0.356 38.728 38.487 -0.192 0.000 1.120 319 N HN 0.064 nan 8.380 nan 0.000 0.440 320 I N -0.731 119.559 120.570 -0.466 0.000 4.431 320 I HA -0.410 3.760 4.170 -0.000 0.000 0.062 320 I C 1.690 177.231 176.117 -0.959 0.000 0.596 320 I CA 1.002 61.871 61.300 -0.719 0.000 1.045 320 I CB -1.926 35.607 38.000 -0.778 0.000 0.935 320 I HN 0.398 nan 8.210 nan 0.000 0.166 321 V N 1.203 120.543 119.914 -0.957 0.000 2.407 321 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 321 V C 2.525 178.397 176.094 -0.369 0.000 1.055 321 V CA 2.500 64.361 62.300 -0.732 0.000 1.049 321 V CB -0.484 30.953 31.823 -0.644 0.000 0.662 321 V HN 0.370 nan 8.190 nan 0.000 0.455 322 M N 0.480 119.880 119.600 -0.333 0.000 2.200 322 M HA -0.072 4.408 4.480 -0.000 0.000 0.265 322 M C 2.136 178.348 176.300 -0.147 0.000 1.066 322 M CA 1.695 56.879 55.300 -0.193 0.000 1.127 322 M CB -1.742 30.755 32.600 -0.171 0.000 1.379 322 M HN 0.537 nan 8.290 nan 0.000 0.420 323 N N 0.705 119.284 118.700 -0.201 0.000 2.084 323 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 323 N C 1.505 177.041 175.510 0.044 0.000 1.030 323 N CA 1.518 54.507 53.050 -0.102 0.000 0.849 323 N CB -0.500 37.900 38.487 -0.145 0.000 1.012 323 N HN 0.470 nan 8.380 nan 0.000 0.423 324 Y N -0.371 119.862 120.300 -0.112 0.000 2.716 324 Y HA 0.046 4.596 4.550 -0.000 0.000 0.302 324 Y C 0.132 175.990 175.900 -0.070 0.000 1.160 324 Y CA -0.372 57.678 58.100 -0.083 0.000 1.362 324 Y CB -0.028 38.384 38.460 -0.079 0.000 0.988 324 Y HN 0.067 nan 8.280 nan 0.000 0.546 325 I N -0.322 120.291 120.570 0.072 0.000 2.530 325 I HA 0.389 4.559 4.170 -0.000 0.000 0.297 325 I C -0.220 175.901 176.117 0.008 0.000 1.011 325 I CA -0.805 60.511 61.300 0.026 0.000 1.107 325 I CB 2.106 40.104 38.000 -0.004 0.000 1.285 325 I HN -0.110 nan 8.210 nan 0.000 0.436 326 R N 2.969 123.473 120.500 0.006 0.000 2.437 326 R HA 0.123 4.463 4.340 -0.000 0.000 0.201 326 R C 0.134 176.436 176.300 0.003 0.000 0.911 326 R CA -0.296 55.804 56.100 0.000 0.000 1.040 326 R CB -0.412 29.888 30.300 0.000 0.000 1.264 326 R HN 0.553 nan 8.270 nan 0.000 0.696 327 N N 1.061 119.764 118.700 0.005 0.000 2.272 327 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 327 N C 0.216 175.731 175.510 0.008 0.000 0.837 327 N CA 0.963 54.017 53.050 0.008 0.000 0.693 327 N CB -0.023 38.467 38.487 0.005 0.000 1.105 327 N HN 0.199 nan 8.380 nan 0.000 0.327 328 L N 2.026 123.254 121.223 0.008 0.000 2.700 328 L HA -0.124 4.215 4.340 -0.000 0.000 0.276 328 L C 1.385 178.259 176.870 0.007 0.000 1.200 328 L CA 0.139 54.984 54.840 0.009 0.000 0.951 328 L CB -0.011 42.053 42.059 0.008 0.000 1.226 328 L HN 0.361 nan 8.230 nan 0.000 0.489 329 D N 1.726 122.131 120.400 0.008 0.000 2.188 329 D HA -0.075 4.565 4.640 -0.000 0.000 0.239 329 D C 1.781 178.084 176.300 0.006 0.000 1.059 329 D CA 1.352 55.356 54.000 0.006 0.000 0.931 329 D CB -0.315 40.490 40.800 0.008 0.000 1.011 329 D HN 0.694 nan 8.370 nan 0.000 0.424 330 S N 1.725 117.430 115.700 0.008 0.000 2.350 330 S HA -0.286 4.184 4.470 -0.000 0.000 0.496 330 S C 1.352 175.955 174.600 0.005 0.000 1.000 330 S CA 1.275 59.480 58.200 0.007 0.000 2.956 330 S CB -1.048 62.158 63.200 0.009 0.000 2.036 330 S HN 0.317 nan 8.310 nan 0.000 0.438 331 E N 2.098 122.301 120.200 0.006 0.000 2.382 331 E HA 0.171 4.520 4.350 -0.000 0.000 0.190 331 E C 0.758 177.360 176.600 0.004 0.000 1.125 331 E CA 0.374 56.777 56.400 0.005 0.000 0.929 331 E CB -0.784 28.920 29.700 0.005 0.000 1.053 331 E HN 0.575 nan 8.360 nan 0.000 0.475 332 T N 0.130 114.687 114.554 0.004 0.000 4.398 332 T HA -0.264 4.086 4.350 -0.000 0.000 0.345 332 T C 0.733 175.435 174.700 0.003 0.000 1.217 332 T CA 0.870 62.973 62.100 0.004 0.000 0.932 332 T CB -0.721 68.148 68.868 0.001 0.000 0.888 332 T HN 0.580 nan 8.240 nan 0.000 0.388 333 G N -2.009 106.792 108.800 0.002 0.000 2.500 333 G HA2 0.648 4.608 3.960 -0.000 0.000 0.299 333 G HA3 0.648 4.608 3.960 -0.000 0.000 0.299 333 G C 0.325 175.224 174.900 -0.001 0.000 1.242 333 G CA 0.686 45.787 45.100 0.001 0.000 0.859 333 G HN 1.779 nan 8.290 nan 0.000 0.481 334 A N -0.988 121.832 122.820 -0.001 0.000 4.725 334 A HA -0.300 4.020 4.320 -0.000 0.000 0.343 334 A C 2.184 179.766 177.584 -0.003 0.000 1.760 334 A CA 3.379 55.415 52.037 -0.003 0.000 0.747 334 A CB -1.612 17.385 19.000 -0.005 0.000 1.450 334 A HN 1.328 nan 8.150 nan 0.000 0.454 335 M N -0.702 118.896 119.600 -0.004 0.000 2.296 335 M HA -0.006 4.474 4.480 -0.000 0.000 0.265 335 M C 2.209 178.507 176.300 -0.003 0.000 1.064 335 M CA 1.922 57.219 55.300 -0.004 0.000 1.109 335 M CB -1.369 31.228 32.600 -0.005 0.000 1.396 335 M HN 0.520 nan 8.290 nan 0.000 0.430 336 V N 0.124 120.036 119.914 -0.002 0.000 2.379 336 V HA -0.206 3.913 4.120 -0.000 0.000 0.245 336 V C 2.453 178.546 176.094 -0.000 0.000 1.044 336 V CA 1.418 63.717 62.300 -0.001 0.000 1.036 336 V CB -0.536 31.287 31.823 -0.000 0.000 0.664 336 V HN 0.431 nan 8.190 nan 0.000 0.453 337 R N -0.638 119.862 120.500 -0.000 0.000 2.092 337 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 337 R C 2.184 178.483 176.300 -0.000 0.000 1.119 337 R CA 1.118 57.218 56.100 0.000 0.000 0.970 337 R CB -0.443 29.858 30.300 0.001 0.000 0.864 337 R HN 0.306 nan 8.270 nan 0.000 0.440 338 L N 0.761 121.983 121.223 -0.001 0.000 2.044 338 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 338 L C 2.221 179.090 176.870 -0.001 0.000 1.075 338 L CA 1.500 56.339 54.840 -0.002 0.000 0.747 338 L CB -0.506 41.551 42.059 -0.003 0.000 0.903 338 L HN 0.119 nan 8.230 nan 0.000 0.435 339 L N -0.962 120.260 121.223 -0.002 0.000 2.046 339 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 339 L C 0.579 177.449 176.870 -0.001 0.000 1.077 339 L CA 0.839 55.678 54.840 -0.002 0.000 0.747 339 L CB -0.229 41.829 42.059 -0.002 0.000 0.896 339 L HN 0.241 nan 8.230 nan 0.000 0.432 340 E N 0.470 120.670 120.200 -0.000 0.000 2.167 340 E HA 0.223 4.573 4.350 -0.000 0.000 0.284 340 E C -0.692 175.908 176.600 0.000 0.000 1.016 340 E CA -0.116 56.284 56.400 0.000 0.000 0.817 340 E CB 1.115 30.815 29.700 0.001 0.000 1.080 340 E HN 0.094 nan 8.360 nan 0.000 0.397 341 D N 0.000 120.400 120.400 0.000 0.000 6.856 341 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 341 D CA 0.000 54.000 54.000 0.001 0.000 0.868 341 D CB 0.000 40.800 40.800 0.000 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683