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 3c5g_1_A DATA FIRST_RESID 249 DATA SEQUENCE ATNHNLHITE KLEVLAKAYS VQGDKWRALG YAKAINALKS FHKPVTSYQE DATA SEQUENCE ACSIPGIGKR MAEKIIEILE SGHLRKLDHI SESVPVLELF SNIWGAGTKT DATA SEQUENCE AQMWYQQGFR SLEDIRSQAS LTTQQAIGLK HYSDFLERMP REEATEIEQT DATA SEQUENCE VQKAAQAFNS GLLCVACGSY RRGKATCGDV DVLITHPDGR SHRGIFSRLL DATA SEQUENCE DSLRQEGFLT DDLVSQEENG QQQKYLGVCR LPGPGRRHRR LDIIVVPYSE DATA SEQUENCE FACALLYFTG SAHFNRSMKA LAKTKGMSLS EHALSTAVVX XXHGCKVGPG DATA SEQUENCE RVLPTPTEKD VFRLLGLPYR EPAERDW 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 249 A HA 0.000 nan 4.320 nan 0.000 0.244 249 A C 0.000 177.559 177.584 -0.041 0.000 1.274 249 A CA 0.000 52.037 52.037 0.000 0.000 0.836 249 A CB 0.000 19.011 19.000 0.019 0.000 0.831 250 T N 2.351 116.844 114.554 -0.102 0.000 2.767 250 T HA 0.337 4.688 4.350 0.001 0.000 0.288 250 T C 0.305 174.810 174.700 -0.326 0.000 0.963 250 T CA -0.208 61.748 62.100 -0.240 0.000 1.019 250 T CB 0.672 69.315 68.868 -0.375 0.000 0.923 250 T HN 0.645 nan 8.240 nan 0.000 0.468 251 N N 1.988 120.582 118.700 -0.176 0.000 2.421 251 N HA 0.049 4.790 4.740 0.001 0.000 0.260 251 N C 0.540 176.002 175.510 -0.080 0.000 1.173 251 N CA -0.086 52.921 53.050 -0.071 0.000 0.960 251 N CB 0.178 38.657 38.487 -0.014 0.000 1.273 251 N HN 0.545 nan 8.380 nan 0.000 0.497 252 H N 1.396 120.504 119.070 0.063 0.000 2.563 252 H HA 0.164 4.721 4.556 0.001 0.000 0.272 252 H C 0.077 175.511 175.328 0.177 0.000 1.005 252 H CA 0.485 56.589 56.048 0.094 0.000 1.171 252 H CB 0.271 30.065 29.762 0.054 0.000 1.351 252 H HN 0.510 nan 8.280 nan 0.000 0.602 253 N N 0.431 119.238 118.700 0.179 0.000 2.416 253 N HA 0.015 4.755 4.740 0.001 0.000 0.267 253 N C 1.022 176.468 175.510 -0.107 0.000 1.294 253 N CA 0.027 53.056 53.050 -0.035 0.000 0.891 253 N CB 0.807 39.248 38.487 -0.078 0.000 1.238 253 N HN 0.206 nan 8.380 nan 0.000 0.508 254 L N 2.327 123.612 121.223 0.103 0.000 2.042 254 L HA -0.207 4.134 4.340 0.001 0.000 0.210 254 L C 2.468 179.390 176.870 0.087 0.000 1.076 254 L CA 2.034 56.926 54.840 0.087 0.000 0.749 254 L CB -0.587 41.538 42.059 0.110 0.000 0.893 254 L HN 0.348 nan 8.230 nan 0.000 0.432 255 H N -1.051 118.035 119.070 0.026 0.000 2.457 255 H HA -0.132 4.424 4.556 0.000 0.000 0.297 255 H C 2.041 177.386 175.328 0.029 0.000 1.092 255 H CA 1.736 57.801 56.048 0.029 0.000 1.309 255 H CB -0.703 29.078 29.762 0.031 0.000 1.382 255 H HN 0.351 nan 8.280 nan 0.000 0.535 256 I N 1.849 122.207 120.570 -0.354 0.000 2.260 256 I HA -0.162 4.008 4.170 0.001 0.000 0.237 256 I C 2.859 178.918 176.117 -0.096 0.000 1.075 256 I CA 1.674 62.835 61.300 -0.231 0.000 1.376 256 I CB -1.477 36.336 38.000 -0.312 0.000 1.107 256 I HN 0.393 nan 8.210 nan 0.000 0.420 257 T N -0.785 113.715 114.554 -0.090 0.000 2.778 257 T HA -0.272 4.079 4.350 0.001 0.000 0.269 257 T C 1.714 176.416 174.700 0.002 0.000 1.050 257 T CA 1.843 63.924 62.100 -0.031 0.000 1.137 257 T CB -0.605 68.248 68.868 -0.025 0.000 0.860 257 T HN 0.383 nan 8.240 nan 0.000 0.468 258 E N 0.740 120.945 120.200 0.008 0.000 2.077 258 E HA -0.167 4.183 4.350 0.001 0.000 0.193 258 E C 2.264 178.880 176.600 0.026 0.000 0.989 258 E CA 0.961 57.377 56.400 0.027 0.000 0.800 258 E CB 0.063 29.789 29.700 0.044 0.000 0.746 258 E HN 0.358 nan 8.360 nan 0.000 0.452 259 K N 0.213 120.627 120.400 0.023 0.000 2.044 259 K HA -0.043 4.277 4.320 0.001 0.000 0.204 259 K C 2.302 178.913 176.600 0.019 0.000 1.049 259 K CA 0.541 56.838 56.287 0.017 0.000 0.945 259 K CB -0.349 32.156 32.500 0.008 0.000 0.724 259 K HN 0.254 nan 8.250 nan 0.000 0.440 260 L N 1.262 122.509 121.223 0.041 0.000 2.079 260 L HA -0.206 4.135 4.340 0.001 0.000 0.210 260 L C 2.265 179.193 176.870 0.096 0.000 1.081 260 L CA 1.382 56.289 54.840 0.112 0.000 0.752 260 L CB -0.413 41.722 42.059 0.127 0.000 0.896 260 L HN 0.274 nan 8.230 nan 0.000 0.433 261 E N -0.452 119.781 120.200 0.055 0.000 2.110 261 E HA -0.187 4.164 4.350 0.001 0.000 0.193 261 E C 2.253 178.847 176.600 -0.009 0.000 0.988 261 E CA 1.210 57.631 56.400 0.036 0.000 0.804 261 E CB -0.039 29.682 29.700 0.034 0.000 0.745 261 E HN 0.303 nan 8.360 nan 0.000 0.458 262 V N 1.310 121.211 119.914 -0.021 0.000 2.332 262 V HA -0.249 3.871 4.120 0.001 0.000 0.248 262 V C 2.244 178.263 176.094 -0.125 0.000 1.055 262 V CA 1.338 63.606 62.300 -0.053 0.000 1.038 262 V CB -0.385 31.414 31.823 -0.040 0.000 0.651 262 V HN 0.234 nan 8.190 nan 0.000 0.450 263 L N 0.781 121.909 121.223 -0.158 0.000 2.027 263 L HA -0.000 4.340 4.340 0.001 0.000 0.206 263 L C 2.507 179.125 176.870 -0.420 0.000 1.074 263 L CA 2.259 56.898 54.840 -0.335 0.000 0.745 263 L CB -1.170 40.715 42.059 -0.289 0.000 0.898 263 L HN 0.223 nan 8.230 nan 0.000 0.433 264 A N -0.491 122.153 122.820 -0.293 0.000 1.917 264 A HA -0.315 4.005 4.320 0.001 0.000 0.219 264 A C 2.476 180.015 177.584 -0.074 0.000 1.182 264 A CA 2.237 54.169 52.037 -0.176 0.000 0.633 264 A CB -0.695 18.318 19.000 0.021 0.000 0.819 264 A HN 0.509 nan 8.150 nan 0.000 0.448 265 K N -0.457 119.900 120.400 -0.072 0.000 2.097 265 K HA -0.069 4.252 4.320 0.001 0.000 0.206 265 K C 2.147 178.698 176.600 -0.082 0.000 1.049 265 K CA 1.172 57.431 56.287 -0.046 0.000 0.933 265 K CB -0.332 32.149 32.500 -0.032 0.000 0.717 265 K HN 0.376 nan 8.250 nan 0.000 0.442 266 A N 0.369 123.087 122.820 -0.169 0.000 1.902 266 A HA -0.169 4.151 4.320 0.001 0.000 0.217 266 A C 1.875 179.347 177.584 -0.186 0.000 1.181 266 A CA 1.338 53.242 52.037 -0.222 0.000 0.623 266 A CB -0.836 17.951 19.000 -0.356 0.000 0.818 266 A HN 0.406 nan 8.150 nan 0.000 0.443 267 Y N -0.043 120.164 120.300 -0.154 0.000 2.242 267 Y HA -0.118 4.432 4.550 0.001 0.000 0.291 267 Y C 3.144 178.981 175.900 -0.106 0.000 1.137 267 Y CA 0.907 58.926 58.100 -0.136 0.000 1.181 267 Y CB -0.795 37.557 38.460 -0.180 0.000 0.989 267 Y HN 0.360 nan 8.280 nan 0.000 0.527 268 S N -0.091 115.645 115.700 0.061 0.000 2.348 268 S HA -0.165 4.305 4.470 0.001 0.000 0.221 268 S C 2.253 176.841 174.600 -0.019 0.000 1.033 268 S CA 1.834 60.038 58.200 0.007 0.000 1.010 268 S CB -0.875 62.328 63.200 0.006 0.000 0.891 268 S HN 0.312 nan 8.310 nan 0.000 0.442 269 V N 0.028 119.928 119.914 -0.023 0.000 2.720 269 V HA -0.054 4.066 4.120 0.001 0.000 0.256 269 V C 1.872 177.943 176.094 -0.038 0.000 1.082 269 V CA 1.761 64.044 62.300 -0.027 0.000 1.101 269 V CB -1.104 30.702 31.823 -0.029 0.000 0.693 269 V HN 0.514 nan 8.190 nan 0.000 0.479 270 Q N 0.747 120.526 119.800 -0.036 0.000 2.403 270 Q HA 0.323 4.663 4.340 0.001 0.000 0.203 270 Q C 1.831 177.813 176.000 -0.029 0.000 0.932 270 Q CA 0.619 56.400 55.803 -0.036 0.000 0.945 270 Q CB 0.441 29.169 28.738 -0.018 0.000 1.045 270 Q HN 0.909 nan 8.270 nan 0.000 0.511 271 G N 1.332 110.107 108.800 -0.040 0.000 2.195 271 G HA2 -0.244 3.717 3.960 0.001 0.000 0.246 271 G HA3 -0.244 3.717 3.960 0.001 0.000 0.246 271 G C 0.111 174.958 174.900 -0.087 0.000 0.984 271 G CA 0.153 45.210 45.100 -0.071 0.000 0.633 271 G HN 0.374 nan 8.290 nan 0.000 0.525 272 D N 1.617 121.995 120.400 -0.037 0.000 2.600 272 D HA 0.198 4.839 4.640 0.001 0.000 0.226 272 D C 1.956 178.195 176.300 -0.102 0.000 1.119 272 D CA 0.556 54.528 54.000 -0.047 0.000 1.051 272 D CB -0.174 40.633 40.800 0.012 0.000 1.106 272 D HN 0.731 nan 8.370 nan 0.000 0.491 273 K N 0.228 120.484 120.400 -0.240 0.000 2.057 273 K HA -0.157 4.164 4.320 0.001 0.000 0.207 273 K C 1.727 178.161 176.600 -0.276 0.000 1.049 273 K CA 0.869 56.948 56.287 -0.347 0.000 0.931 273 K CB -0.352 31.784 32.500 -0.606 0.000 0.714 273 K HN 0.304 nan 8.250 nan 0.000 0.440 274 W N 1.519 122.814 121.300 -0.008 0.000 2.381 274 W HA 0.016 4.677 4.660 0.001 0.000 0.301 274 W C 2.711 179.220 176.519 -0.017 0.000 1.205 274 W CA 0.544 57.884 57.345 -0.008 0.000 1.285 274 W CB -0.074 29.374 29.460 -0.020 0.000 1.133 274 W HN 0.104 nan 8.180 nan 0.000 0.521 275 R N 1.076 121.656 120.500 0.134 0.000 2.096 275 R HA -0.131 4.209 4.340 0.001 0.000 0.235 275 R C 2.208 178.558 176.300 0.084 0.000 1.127 275 R CA 1.853 57.954 56.100 0.001 0.000 0.968 275 R CB -0.585 29.527 30.300 -0.314 0.000 0.861 275 R HN 0.084 nan 8.270 nan 0.000 0.440 276 A N 0.763 123.614 122.820 0.053 0.000 1.969 276 A HA -0.102 4.218 4.320 0.001 0.000 0.218 276 A C 2.018 179.712 177.584 0.183 0.000 1.169 276 A CA 1.150 53.259 52.037 0.120 0.000 0.635 276 A CB -0.526 18.514 19.000 0.067 0.000 0.810 276 A HN 0.410 nan 8.150 nan 0.000 0.445 277 L N 0.106 121.435 121.223 0.176 0.000 2.093 277 L HA 0.013 4.354 4.340 0.001 0.000 0.208 277 L C 2.319 179.296 176.870 0.178 0.000 1.085 277 L CA 2.203 57.173 54.840 0.216 0.000 0.755 277 L CB -0.937 41.297 42.059 0.292 0.000 0.904 277 L HN 0.275 nan 8.230 nan 0.000 0.435 278 G N -1.480 107.423 108.800 0.172 0.000 2.421 278 G HA2 -0.329 3.631 3.960 0.001 0.000 0.216 278 G HA3 -0.329 3.631 3.960 0.001 0.000 0.216 278 G C 1.371 176.292 174.900 0.036 0.000 1.171 278 G CA 1.097 46.244 45.100 0.079 0.000 0.775 278 G HN 0.464 nan 8.290 nan 0.000 0.543 279 Y N 1.329 121.632 120.300 0.006 0.000 2.181 279 Y HA 0.010 4.560 4.550 0.001 0.000 0.288 279 Y C 3.181 179.063 175.900 -0.030 0.000 1.146 279 Y CA 0.921 59.023 58.100 0.003 0.000 1.164 279 Y CB -0.516 37.978 38.460 0.058 0.000 0.982 279 Y HN 0.265 nan 8.280 nan 0.000 0.515 280 A N 0.300 123.196 122.820 0.128 0.000 1.892 280 A HA -0.260 4.061 4.320 0.001 0.000 0.218 280 A C 2.192 179.684 177.584 -0.153 0.000 1.188 280 A CA 2.156 54.168 52.037 -0.042 0.000 0.631 280 A CB -0.571 18.367 19.000 -0.102 0.000 0.822 280 A HN 0.439 nan 8.150 nan 0.000 0.447 281 K N -0.473 119.858 120.400 -0.114 0.000 2.148 281 K HA -0.001 4.319 4.320 0.001 0.000 0.204 281 K C 2.303 178.827 176.600 -0.128 0.000 1.050 281 K CA 0.962 57.176 56.287 -0.123 0.000 0.942 281 K CB -0.294 32.169 32.500 -0.061 0.000 0.724 281 K HN 0.458 nan 8.250 nan 0.000 0.446 282 A N 1.674 124.421 122.820 -0.122 0.000 1.873 282 A HA -0.127 4.193 4.320 0.001 0.000 0.215 282 A C 2.124 179.631 177.584 -0.129 0.000 1.186 282 A CA 1.182 53.126 52.037 -0.154 0.000 0.616 282 A CB -0.560 18.311 19.000 -0.215 0.000 0.823 282 A HN 0.151 nan 8.150 nan 0.000 0.442 283 I N 0.304 120.823 120.570 -0.085 0.000 2.264 283 I HA -0.272 3.898 4.170 0.001 0.000 0.248 283 I C 1.943 178.013 176.117 -0.078 0.000 1.111 283 I CA 1.162 62.427 61.300 -0.059 0.000 1.382 283 I CB -0.376 37.620 38.000 -0.007 0.000 1.060 283 I HN 0.323 nan 8.210 nan 0.000 0.418 284 N N 0.937 119.570 118.700 -0.112 0.000 2.270 284 N HA -0.053 4.688 4.740 0.001 0.000 0.181 284 N C 1.894 177.315 175.510 -0.149 0.000 1.016 284 N CA 1.368 54.339 53.050 -0.132 0.000 0.870 284 N CB -0.283 38.096 38.487 -0.181 0.000 0.979 284 N HN 0.320 nan 8.380 nan 0.000 0.431 285 A N 1.133 123.863 122.820 -0.151 0.000 1.930 285 A HA -0.019 4.301 4.320 0.001 0.000 0.217 285 A C 2.330 179.864 177.584 -0.084 0.000 1.175 285 A CA 0.806 52.761 52.037 -0.136 0.000 0.627 285 A CB -0.577 18.331 19.000 -0.153 0.000 0.815 285 A HN 0.182 nan 8.150 nan 0.000 0.443 286 L N -0.866 120.299 121.223 -0.097 0.000 2.072 286 L HA -0.151 4.189 4.340 0.001 0.000 0.205 286 L C 2.514 179.398 176.870 0.024 0.000 1.079 286 L CA 1.484 56.283 54.840 -0.068 0.000 0.752 286 L CB -0.396 41.601 42.059 -0.103 0.000 0.906 286 L HN 0.331 nan 8.230 nan 0.000 0.436 287 K N -0.381 120.018 120.400 -0.002 0.000 2.152 287 K HA -0.102 4.219 4.320 0.001 0.000 0.206 287 K C 1.918 178.552 176.600 0.057 0.000 1.048 287 K CA 1.424 57.724 56.287 0.022 0.000 0.933 287 K CB -0.073 32.424 32.500 -0.005 0.000 0.721 287 K HN 0.171 nan 8.250 nan 0.000 0.447 288 S N 0.232 115.959 115.700 0.045 0.000 2.593 288 S HA 0.065 4.535 4.470 0.001 0.000 0.217 288 S C 0.095 174.803 174.600 0.180 0.000 0.966 288 S CA -0.337 57.901 58.200 0.064 0.000 0.914 288 S CB -0.084 63.094 63.200 -0.036 0.000 0.776 288 S HN 0.132 nan 8.310 nan 0.000 0.523 289 F N 4.787 124.756 119.950 0.032 0.000 2.529 289 F HA 0.104 4.631 4.527 0.000 0.000 0.365 289 F C 1.976 177.833 175.800 0.095 0.000 1.102 289 F CA -1.261 56.781 58.000 0.070 0.000 1.271 289 F CB 0.549 39.553 39.000 0.005 0.000 1.120 289 F HN 0.269 nan 8.300 nan 0.000 0.579 290 H N 3.814 122.581 119.070 -0.505 0.000 2.457 290 H HA -0.102 4.454 4.556 0.001 0.000 0.297 290 H C -0.183 174.810 175.328 -0.558 0.000 1.092 290 H CA 1.589 57.388 56.048 -0.416 0.000 1.309 290 H CB -0.336 29.148 29.762 -0.464 0.000 1.382 290 H HN 0.585 nan 8.280 nan 0.000 0.535 291 K N 0.021 119.703 120.400 -1.198 0.000 2.439 291 K HA 0.549 4.870 4.320 0.001 0.000 0.260 291 K C -3.265 173.166 176.600 -0.281 0.000 1.032 291 K CA -2.349 53.386 56.287 -0.919 0.000 0.882 291 K CB 2.286 34.267 32.500 -0.866 0.000 1.420 291 K HN -0.155 nan 8.250 nan 0.000 0.455 292 P HA 0.028 nan 4.420 nan 0.000 0.276 292 P C -0.033 177.346 177.300 0.133 0.000 1.235 292 P CA -0.387 62.797 63.100 0.141 0.000 0.772 292 P CB 0.879 32.692 31.700 0.189 0.000 0.871 293 V N 3.999 123.997 119.914 0.139 0.000 2.599 293 V HA -0.015 4.105 4.120 0.001 0.000 0.300 293 V C 1.823 177.955 176.094 0.063 0.000 1.034 293 V CA 1.254 63.593 62.300 0.064 0.000 1.115 293 V CB -0.053 31.706 31.823 -0.106 0.000 0.934 293 V HN 0.762 nan 8.190 nan 0.000 0.485 294 T N -0.612 113.982 114.554 0.066 0.000 3.044 294 T HA 0.290 4.641 4.350 0.001 0.000 0.260 294 T C 0.394 175.127 174.700 0.054 0.000 1.019 294 T CA 0.359 62.495 62.100 0.061 0.000 0.921 294 T CB 0.215 69.117 68.868 0.057 0.000 1.053 294 T HN 0.846 nan 8.240 nan 0.000 0.533 295 S N -0.766 114.961 115.700 0.043 0.000 2.565 295 S HA 0.457 4.928 4.470 0.001 0.000 0.269 295 S C 0.096 174.733 174.600 0.060 0.000 1.153 295 S CA -0.893 57.346 58.200 0.065 0.000 0.835 295 S CB 0.953 64.197 63.200 0.073 0.000 1.122 295 S HN 0.054 nan 8.310 nan 0.000 0.462 296 Y N 1.391 121.677 120.300 -0.024 0.000 2.097 296 Y HA -0.187 4.363 4.550 0.001 0.000 0.282 296 Y C 2.739 178.614 175.900 -0.042 0.000 1.152 296 Y CA 2.596 60.674 58.100 -0.037 0.000 1.136 296 Y CB -0.278 38.166 38.460 -0.027 0.000 0.975 296 Y HN 0.927 nan 8.280 nan 0.000 0.498 297 Q N 0.190 120.115 119.800 0.209 0.000 2.077 297 Q HA -0.315 4.026 4.340 0.001 0.000 0.206 297 Q C 2.342 178.341 176.000 -0.002 0.000 0.989 297 Q CA 2.227 58.096 55.803 0.110 0.000 0.853 297 Q CB -0.345 28.457 28.738 0.105 0.000 0.907 297 Q HN 0.711 nan 8.270 nan 0.000 0.418 298 E N -0.631 119.567 120.200 -0.002 0.000 2.077 298 E HA -0.204 4.147 4.350 0.001 0.000 0.193 298 E C 1.817 178.317 176.600 -0.166 0.000 0.989 298 E CA 0.937 57.323 56.400 -0.023 0.000 0.800 298 E CB -0.173 29.554 29.700 0.044 0.000 0.746 298 E HN 0.470 nan 8.360 nan 0.000 0.452 299 A N 0.554 123.238 122.820 -0.226 0.000 1.933 299 A HA -0.198 4.122 4.320 0.001 0.000 0.218 299 A C 2.430 179.816 177.584 -0.329 0.000 1.175 299 A CA 1.433 53.267 52.037 -0.338 0.000 0.628 299 A CB -0.914 17.879 19.000 -0.344 0.000 0.814 299 A HN 0.528 nan 8.150 nan 0.000 0.444 300 C N 0.212 119.328 119.300 -0.306 0.000 2.432 300 C HA -0.036 4.424 4.460 0.001 0.000 0.280 300 C C 3.186 178.084 174.990 -0.153 0.000 1.353 300 C CA 1.201 60.071 59.018 -0.246 0.000 1.766 300 C CB -1.232 26.386 27.740 -0.203 0.000 1.924 300 C HN 0.795 nan 8.230 nan 0.000 0.509 301 S N 0.102 115.729 115.700 -0.122 0.000 2.515 301 S HA 0.109 4.579 4.470 0.001 0.000 0.231 301 S C 0.402 174.954 174.600 -0.080 0.000 0.987 301 S CA 0.552 58.712 58.200 -0.067 0.000 0.936 301 S CB -0.598 62.595 63.200 -0.010 0.000 0.766 301 S HN 0.618 nan 8.310 nan 0.000 0.528 302 I N 2.891 123.365 120.570 -0.159 0.000 2.325 302 I HA 0.333 4.503 4.170 0.001 0.000 0.291 302 I C -2.584 173.449 176.117 -0.139 0.000 1.019 302 I CA -2.679 58.522 61.300 -0.164 0.000 1.302 302 I CB 1.050 38.861 38.000 -0.315 0.000 1.401 302 I HN -0.083 nan 8.210 nan 0.000 0.485 303 P HA 0.088 nan 4.420 nan 0.000 0.263 303 P C 0.771 178.005 177.300 -0.109 0.000 1.195 303 P CA 0.609 63.656 63.100 -0.088 0.000 0.762 303 P CB 0.679 32.342 31.700 -0.061 0.000 0.799 304 G N 2.728 111.461 108.800 -0.111 0.000 2.201 304 G HA2 -0.181 3.780 3.960 0.001 0.000 0.212 304 G HA3 -0.181 3.780 3.960 0.001 0.000 0.212 304 G C -0.014 174.792 174.900 -0.157 0.000 0.994 304 G CA -0.490 44.538 45.100 -0.121 0.000 0.644 304 G HN 0.482 nan 8.290 nan 0.000 0.508 305 I N 1.707 122.173 120.570 -0.174 0.000 2.410 305 I HA 0.600 4.771 4.170 0.001 0.000 0.286 305 I C 0.895 176.892 176.117 -0.201 0.000 1.009 305 I CA -0.368 60.805 61.300 -0.212 0.000 1.111 305 I CB 1.595 39.444 38.000 -0.252 0.000 1.262 305 I HN 0.171 nan 8.210 nan 0.000 0.443 306 G N 4.306 112.991 108.800 -0.192 0.000 2.795 306 G HA2 0.359 4.319 3.960 0.001 0.000 0.267 306 G HA3 0.359 4.319 3.960 0.001 0.000 0.267 306 G C 0.480 175.271 174.900 -0.181 0.000 1.362 306 G CA -0.435 44.570 45.100 -0.158 0.000 1.048 306 G HN 0.550 nan 8.290 nan 0.000 0.547 307 K N -0.589 119.752 120.400 -0.099 0.000 2.032 307 K HA -0.107 4.213 4.320 0.001 0.000 0.209 307 K C 2.757 179.349 176.600 -0.012 0.000 1.048 307 K CA 1.067 57.345 56.287 -0.015 0.000 0.927 307 K CB -0.099 32.461 32.500 0.100 0.000 0.712 307 K HN 0.159 nan 8.250 nan 0.000 0.441 308 R N 0.526 121.007 120.500 -0.032 0.000 2.080 308 R HA -0.133 4.208 4.340 0.001 0.000 0.236 308 R C 2.247 178.502 176.300 -0.076 0.000 1.137 308 R CA 1.475 57.558 56.100 -0.027 0.000 0.943 308 R CB -0.690 29.587 30.300 -0.039 0.000 0.846 308 R HN 0.233 nan 8.270 nan 0.000 0.431 309 M N 0.570 120.070 119.600 -0.167 0.000 2.175 309 M HA -0.017 4.463 4.480 0.001 0.000 0.264 309 M C 2.070 178.250 176.300 -0.200 0.000 1.063 309 M CA 1.646 56.810 55.300 -0.226 0.000 1.119 309 M CB -0.449 31.972 32.600 -0.299 0.000 1.377 309 M HN 0.168 nan 8.290 nan 0.000 0.415 310 A N -0.359 122.301 122.820 -0.268 0.000 1.902 310 A HA -0.201 4.119 4.320 0.001 0.000 0.217 310 A C 1.997 179.493 177.584 -0.147 0.000 1.181 310 A CA 1.972 53.774 52.037 -0.391 0.000 0.623 310 A CB -0.850 17.580 19.000 -0.950 0.000 0.818 310 A HN 0.648 nan 8.150 nan 0.000 0.443 311 E N 0.022 120.251 120.200 0.048 0.000 2.038 311 E HA -0.234 4.116 4.350 0.001 0.000 0.195 311 E C 2.084 178.729 176.600 0.076 0.000 1.000 311 E CA 1.589 58.098 56.400 0.181 0.000 0.803 311 E CB -0.232 29.561 29.700 0.155 0.000 0.750 311 E HN 0.601 nan 8.360 nan 0.000 0.448 312 K N 0.539 120.954 120.400 0.026 0.000 2.057 312 K HA -0.134 4.186 4.320 0.001 0.000 0.207 312 K C 2.248 178.845 176.600 -0.005 0.000 1.049 312 K CA 1.109 57.406 56.287 0.017 0.000 0.931 312 K CB -0.205 32.312 32.500 0.028 0.000 0.714 312 K HN 0.133 nan 8.250 nan 0.000 0.440 313 I N 1.179 121.722 120.570 -0.044 0.000 2.163 313 I HA -0.298 3.872 4.170 0.001 0.000 0.243 313 I C 2.161 178.264 176.117 -0.023 0.000 1.085 313 I CA 0.989 62.250 61.300 -0.065 0.000 1.347 313 I CB -0.283 37.641 38.000 -0.127 0.000 1.044 313 I HN 0.122 nan 8.210 nan 0.000 0.408 314 I N 0.644 121.221 120.570 0.013 0.000 2.286 314 I HA -0.275 3.895 4.170 0.001 0.000 0.248 314 I C 2.532 178.683 176.117 0.056 0.000 1.115 314 I CA 1.514 62.849 61.300 0.057 0.000 1.392 314 I CB -1.364 36.714 38.000 0.130 0.000 1.065 314 I HN 0.408 nan 8.210 nan 0.000 0.418 315 E N 1.394 121.625 120.200 0.051 0.000 2.058 315 E HA -0.218 4.132 4.350 0.001 0.000 0.194 315 E C 2.375 179.003 176.600 0.046 0.000 0.997 315 E CA 1.399 57.827 56.400 0.046 0.000 0.801 315 E CB -0.050 29.672 29.700 0.035 0.000 0.746 315 E HN 0.460 nan 8.360 nan 0.000 0.450 316 I N 0.662 121.251 120.570 0.031 0.000 2.252 316 I HA -0.229 3.941 4.170 0.001 0.000 0.245 316 I C 2.564 178.731 176.117 0.084 0.000 1.102 316 I CA 0.422 61.748 61.300 0.044 0.000 1.385 316 I CB -0.278 37.728 38.000 0.011 0.000 1.064 316 I HN 0.254 nan 8.210 nan 0.000 0.414 317 L N 0.941 122.209 121.223 0.075 0.000 1.989 317 L HA -0.218 4.123 4.340 0.001 0.000 0.211 317 L C 2.410 179.345 176.870 0.107 0.000 1.071 317 L CA 2.037 56.951 54.840 0.122 0.000 0.749 317 L CB -0.677 41.434 42.059 0.087 0.000 0.890 317 L HN 0.159 nan 8.230 nan 0.000 0.431 318 E N -0.690 119.557 120.200 0.078 0.000 2.170 318 E HA -0.045 4.305 4.350 0.001 0.000 0.191 318 E C 2.259 178.898 176.600 0.064 0.000 0.981 318 E CA 1.166 57.605 56.400 0.065 0.000 0.830 318 E CB -0.190 29.542 29.700 0.054 0.000 0.775 318 E HN 0.727 nan 8.360 nan 0.000 0.470 319 S N -1.391 114.354 115.700 0.074 0.000 2.505 319 S HA 0.279 4.750 4.470 0.001 0.000 0.216 319 S C 1.635 176.296 174.600 0.101 0.000 1.018 319 S CA 0.632 58.880 58.200 0.081 0.000 0.911 319 S CB 0.675 63.929 63.200 0.090 0.000 0.818 319 S HN 0.242 nan 8.310 nan 0.000 0.497 320 G N 0.614 109.481 108.800 0.112 0.000 2.162 320 G HA2 -0.239 3.721 3.960 0.001 0.000 0.260 320 G HA3 -0.239 3.721 3.960 0.001 0.000 0.260 320 G C -0.039 174.971 174.900 0.182 0.000 0.976 320 G CA 0.613 45.788 45.100 0.126 0.000 0.655 320 G HN 0.980 nan 8.290 nan 0.000 0.533 321 H N -1.717 117.379 119.070 0.042 0.000 2.990 321 H HA 0.734 5.290 4.556 0.000 0.000 0.336 321 H C -1.466 173.883 175.328 0.036 0.000 1.306 321 H CA -0.864 55.204 56.048 0.033 0.000 1.118 321 H CB 1.518 31.294 29.762 0.022 0.000 1.856 321 H HN 0.572 nan 8.280 nan 0.000 0.538 322 L N 3.066 123.803 121.223 -0.809 0.000 2.427 322 L HA 0.464 4.804 4.340 0.001 0.000 0.264 322 L C 0.606 177.104 176.870 -0.619 0.000 0.989 322 L CA -0.145 54.407 54.840 -0.481 0.000 0.865 322 L CB 0.905 42.817 42.059 -0.246 0.000 1.209 322 L HN 0.779 nan 8.230 nan 0.000 0.430 323 R N 1.439 121.784 120.500 -0.258 0.000 2.139 323 R HA -0.224 4.116 4.340 0.001 0.000 0.243 323 R C 1.532 177.852 176.300 0.035 0.000 1.145 323 R CA 1.678 57.759 56.100 -0.032 0.000 0.976 323 R CB -0.047 30.314 30.300 0.102 0.000 0.866 323 R HN 0.476 nan 8.270 nan 0.000 0.449 324 K N 1.251 121.671 120.400 0.034 0.000 2.160 324 K HA -0.126 4.194 4.320 0.001 0.000 0.206 324 K C 1.694 178.307 176.600 0.021 0.000 1.047 324 K CA 1.338 57.681 56.287 0.094 0.000 0.930 324 K CB -0.280 32.249 32.500 0.048 0.000 0.720 324 K HN 0.172 nan 8.250 nan 0.000 0.450 325 L N 0.459 121.637 121.223 -0.075 0.000 2.131 325 L HA -0.191 4.150 4.340 0.001 0.000 0.210 325 L C 1.433 178.265 176.870 -0.064 0.000 1.092 325 L CA 1.323 56.115 54.840 -0.079 0.000 0.759 325 L CB -0.517 41.493 42.059 -0.081 0.000 0.903 325 L HN 0.214 nan 8.230 nan 0.000 0.435 326 D N -1.174 119.169 120.400 -0.095 0.000 2.371 326 D HA -0.115 4.525 4.640 0.001 0.000 0.221 326 D C 1.555 177.639 176.300 -0.361 0.000 0.986 326 D CA 0.952 54.828 54.000 -0.206 0.000 0.899 326 D CB -0.018 40.629 40.800 -0.255 0.000 0.902 326 D HN 0.479 nan 8.370 nan 0.000 0.530 327 H N -0.318 118.743 119.070 -0.016 0.000 2.652 327 H HA 0.237 4.793 4.556 0.001 0.000 0.274 327 H C 0.786 176.083 175.328 -0.052 0.000 1.021 327 H CA -0.258 55.776 56.048 -0.024 0.000 1.187 327 H CB 1.129 30.881 29.762 -0.016 0.000 1.505 327 H HN 0.120 nan 8.280 nan 0.000 0.530 328 I N 1.941 122.505 120.570 -0.011 0.000 2.683 328 I HA -0.107 4.063 4.170 0.001 0.000 0.286 328 I C 1.131 177.216 176.117 -0.053 0.000 1.175 328 I CA 0.187 61.446 61.300 -0.070 0.000 1.429 328 I CB 0.565 38.495 38.000 -0.117 0.000 1.371 328 I HN 0.052 nan 8.210 nan 0.000 0.569 329 S N 4.859 120.522 115.700 -0.062 0.000 2.554 329 S HA -0.083 4.388 4.470 0.001 0.000 0.290 329 S C 1.412 175.976 174.600 -0.060 0.000 1.309 329 S CA -0.164 58.003 58.200 -0.054 0.000 1.047 329 S CB 0.425 63.576 63.200 -0.082 0.000 0.828 329 S HN 0.741 nan 8.310 nan 0.000 0.509 330 E N 2.551 122.734 120.200 -0.029 0.000 2.409 330 E HA -0.090 4.260 4.350 0.001 0.000 0.198 330 E C 1.670 178.260 176.600 -0.016 0.000 1.024 330 E CA 1.112 57.507 56.400 -0.010 0.000 0.861 330 E CB -0.277 29.440 29.700 0.027 0.000 0.788 330 E HN 0.685 nan 8.360 nan 0.000 0.521 331 S N 0.626 116.272 115.700 -0.089 0.000 2.453 331 S HA -0.057 4.413 4.470 0.001 0.000 0.231 331 S C 2.047 176.498 174.600 -0.249 0.000 1.005 331 S CA 0.538 58.577 58.200 -0.268 0.000 0.949 331 S CB -0.288 62.486 63.200 -0.708 0.000 0.774 331 S HN 0.155 nan 8.310 nan 0.000 0.510 332 V N 3.466 123.276 119.914 -0.173 0.000 2.282 332 V HA -0.107 4.013 4.120 0.001 0.000 0.249 332 V C -0.319 175.712 176.094 -0.105 0.000 1.057 332 V CA 2.205 64.421 62.300 -0.140 0.000 1.032 332 V CB -1.669 30.080 31.823 -0.124 0.000 0.645 332 V HN 0.401 nan 8.190 nan 0.000 0.447 333 P HA -0.103 nan 4.420 nan 0.000 0.216 333 P C 1.855 179.100 177.300 -0.092 0.000 1.150 333 P CA 1.245 64.311 63.100 -0.058 0.000 0.837 333 P CB -0.047 31.631 31.700 -0.037 0.000 0.786 334 V N -0.618 119.218 119.914 -0.129 0.000 2.323 334 V HA -0.192 3.928 4.120 0.001 0.000 0.244 334 V C 2.414 178.259 176.094 -0.415 0.000 1.041 334 V CA 1.520 63.642 62.300 -0.296 0.000 1.025 334 V CB -1.238 30.520 31.823 -0.107 0.000 0.656 334 V HN 0.058 nan 8.190 nan 0.000 0.451 335 L N 0.032 121.128 121.223 -0.211 0.000 2.127 335 L HA -0.220 4.120 4.340 0.001 0.000 0.211 335 L C 2.571 179.449 176.870 0.013 0.000 1.089 335 L CA 1.980 56.776 54.840 -0.074 0.000 0.757 335 L CB -0.503 41.498 42.059 -0.096 0.000 0.899 335 L HN 0.473 nan 8.230 nan 0.000 0.434 336 E N 0.486 120.676 120.200 -0.018 0.000 2.072 336 E HA -0.248 4.103 4.350 0.001 0.000 0.190 336 E C 2.234 178.910 176.600 0.127 0.000 0.982 336 E CA 0.818 57.246 56.400 0.047 0.000 0.803 336 E CB 0.023 29.737 29.700 0.022 0.000 0.755 336 E HN 0.297 nan 8.360 nan 0.000 0.453 337 L N 0.432 121.701 121.223 0.077 0.000 1.989 337 L HA -0.149 4.191 4.340 0.001 0.000 0.211 337 L C 2.081 179.195 176.870 0.406 0.000 1.071 337 L CA 1.805 56.754 54.840 0.181 0.000 0.749 337 L CB -0.626 41.434 42.059 0.002 0.000 0.890 337 L HN 0.248 nan 8.230 nan 0.000 0.431 338 F N -0.459 119.637 119.950 0.244 0.000 2.134 338 F HA -0.225 4.303 4.527 0.000 0.000 0.299 338 F C 2.583 178.582 175.800 0.330 0.000 1.097 338 F CA 0.758 58.973 58.000 0.357 0.000 1.264 338 F CB -0.597 38.691 39.000 0.479 0.000 1.001 338 F HN 0.346 nan 8.300 nan 0.000 0.479 339 S N -0.513 115.427 115.700 0.401 0.000 2.607 339 S HA -0.075 4.395 4.470 0.001 0.000 0.224 339 S C 1.209 175.940 174.600 0.218 0.000 0.969 339 S CA 0.445 58.783 58.200 0.229 0.000 0.927 339 S CB -0.459 62.811 63.200 0.117 0.000 0.772 339 S HN 0.256 nan 8.310 nan 0.000 0.533 340 N N 1.274 120.163 118.700 0.316 0.000 2.515 340 N HA 0.259 4.999 4.740 0.001 0.000 0.185 340 N C -0.013 175.698 175.510 0.335 0.000 1.109 340 N CA 0.197 53.417 53.050 0.283 0.000 0.903 340 N CB -0.203 38.483 38.487 0.332 0.000 0.969 340 N HN 0.534 nan 8.380 nan 0.000 0.450 341 I N 0.625 121.460 120.570 0.441 0.000 2.396 341 I HA 0.009 4.179 4.170 0.001 0.000 0.289 341 I C 0.239 176.574 176.117 0.364 0.000 1.056 341 I CA -0.634 60.941 61.300 0.459 0.000 1.365 341 I CB 0.499 38.778 38.000 0.465 0.000 1.407 341 I HN 0.079 nan 8.210 nan 0.000 0.509 342 W N 7.063 128.515 121.300 0.252 0.000 2.322 342 W HA 0.346 5.006 4.660 0.001 0.000 0.328 342 W C 1.213 177.827 176.519 0.158 0.000 1.395 342 W CA 1.345 58.806 57.345 0.192 0.000 1.267 342 W CB 0.578 30.181 29.460 0.238 0.000 1.259 342 W HN 0.774 nan 8.180 nan 0.000 0.560 343 G N 3.058 111.685 108.800 -0.288 0.000 2.195 343 G HA2 -0.048 3.913 3.960 0.001 0.000 0.224 343 G HA3 -0.048 3.913 3.960 0.001 0.000 0.224 343 G C -0.304 174.531 174.900 -0.109 0.000 0.990 343 G CA -0.227 44.767 45.100 -0.177 0.000 0.639 343 G HN 1.270 nan 8.290 nan 0.000 0.514 344 A N 0.042 122.821 122.820 -0.070 0.000 2.330 344 A HA 0.921 5.241 4.320 0.001 0.000 0.313 344 A C 0.560 178.078 177.584 -0.109 0.000 1.124 344 A CA 0.732 52.713 52.037 -0.095 0.000 0.774 344 A CB 1.407 20.414 19.000 0.012 0.000 1.198 344 A HN 1.640 nan 8.150 nan 0.000 0.465 345 G N -0.111 108.595 108.800 -0.157 0.000 2.938 345 G HA2 0.470 4.431 3.960 0.001 0.000 0.258 345 G HA3 0.470 4.431 3.960 0.001 0.000 0.258 345 G C 1.079 175.920 174.900 -0.098 0.000 1.356 345 G CA 0.462 45.488 45.100 -0.123 0.000 1.052 345 G HN 1.111 nan 8.290 nan 0.000 0.550 346 T N -1.098 113.407 114.554 -0.081 0.000 2.759 346 T HA -0.122 4.228 4.350 0.001 0.000 0.269 346 T C 2.017 176.672 174.700 -0.075 0.000 1.042 346 T CA 1.468 63.532 62.100 -0.059 0.000 1.140 346 T CB -0.158 68.671 68.868 -0.065 0.000 0.864 346 T HN 0.253 nan 8.240 nan 0.000 0.455 347 K N 1.047 121.384 120.400 -0.106 0.000 2.026 347 K HA -0.012 4.308 4.320 0.001 0.000 0.208 347 K C 2.653 179.147 176.600 -0.176 0.000 1.048 347 K CA 1.705 57.923 56.287 -0.114 0.000 0.929 347 K CB -1.287 31.146 32.500 -0.113 0.000 0.713 347 K HN 0.461 nan 8.250 nan 0.000 0.439 348 T N 1.482 115.867 114.554 -0.282 0.000 2.788 348 T HA -0.097 4.254 4.350 0.001 0.000 0.268 348 T C 1.942 176.279 174.700 -0.604 0.000 1.044 348 T CA 1.403 63.162 62.100 -0.568 0.000 1.139 348 T CB -0.208 68.212 68.868 -0.747 0.000 0.867 348 T HN 0.329 nan 8.240 nan 0.000 0.454 349 A N 1.324 124.012 122.820 -0.220 0.000 1.902 349 A HA -0.178 4.143 4.320 0.001 0.000 0.217 349 A C 2.285 180.052 177.584 0.304 0.000 1.181 349 A CA 1.593 53.761 52.037 0.218 0.000 0.623 349 A CB -0.672 18.496 19.000 0.280 0.000 0.818 349 A HN 0.519 nan 8.150 nan 0.000 0.443 350 Q N -1.339 118.526 119.800 0.107 0.000 2.050 350 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 350 Q C 2.223 178.315 176.000 0.153 0.000 0.980 350 Q CA 1.764 57.639 55.803 0.118 0.000 0.840 350 Q CB -0.270 28.481 28.738 0.021 0.000 0.898 350 Q HN 0.808 nan 8.270 nan 0.000 0.424 351 M N -0.455 119.162 119.600 0.029 0.000 2.080 351 M HA -0.216 4.265 4.480 0.001 0.000 0.260 351 M C 1.308 177.707 176.300 0.165 0.000 1.068 351 M CA 1.621 56.934 55.300 0.021 0.000 1.109 351 M CB -0.115 32.417 32.600 -0.113 0.000 1.342 351 M HN 0.291 nan 8.290 nan 0.000 0.405 352 W N -0.193 121.190 121.300 0.138 0.000 2.358 352 W HA -0.203 4.457 4.660 0.001 0.000 0.303 352 W C 2.334 178.956 176.519 0.171 0.000 1.208 352 W CA 1.113 58.554 57.345 0.160 0.000 1.274 352 W CB -1.632 27.878 29.460 0.082 0.000 1.138 352 W HN 0.382 nan 8.180 nan 0.000 0.515 353 Y N 1.318 121.908 120.300 0.483 0.000 2.114 353 Y HA -0.308 4.242 4.550 0.000 0.000 0.284 353 Y C 2.662 178.623 175.900 0.102 0.000 1.143 353 Y CA 2.628 60.924 58.100 0.326 0.000 1.135 353 Y CB -0.664 37.938 38.460 0.236 0.000 0.980 353 Y HN -0.020 nan 8.280 nan 0.000 0.499 354 Q N -0.376 119.567 119.800 0.239 0.000 2.234 354 Q HA -0.271 4.070 4.340 0.001 0.000 0.206 354 Q C 1.941 177.893 176.000 -0.081 0.000 0.980 354 Q CA 1.787 57.642 55.803 0.088 0.000 0.869 354 Q CB -0.173 28.614 28.738 0.082 0.000 0.912 354 Q HN 0.666 nan 8.270 nan 0.000 0.436 355 Q N -1.377 118.306 119.800 -0.195 0.000 2.472 355 Q HA 0.018 4.359 4.340 0.001 0.000 0.208 355 Q C 1.003 176.643 176.000 -0.600 0.000 0.958 355 Q CA 0.584 56.121 55.803 -0.443 0.000 0.932 355 Q CB 0.576 28.899 28.738 -0.691 0.000 1.007 355 Q HN 0.558 nan 8.270 nan 0.000 0.508 356 G N 0.291 108.822 108.800 -0.449 0.000 2.195 356 G HA2 -0.242 3.719 3.960 0.001 0.000 0.224 356 G HA3 -0.242 3.719 3.960 0.001 0.000 0.224 356 G C 0.021 174.822 174.900 -0.165 0.000 0.990 356 G CA -0.548 44.357 45.100 -0.326 0.000 0.639 356 G HN 0.316 nan 8.290 nan 0.000 0.514 357 F N 0.492 120.440 119.950 -0.003 0.000 2.506 357 F HA 0.554 5.082 4.527 0.001 0.000 0.351 357 F C 1.772 177.697 175.800 0.207 0.000 1.136 357 F CA -0.452 57.588 58.000 0.067 0.000 1.298 357 F CB 0.592 39.578 39.000 -0.024 0.000 1.145 357 F HN -0.110 nan 8.300 nan 0.000 0.593 358 R N 0.067 120.811 120.500 0.407 0.000 2.591 358 R HA 0.105 4.445 4.340 0.001 0.000 0.288 358 R C -0.361 176.040 176.300 0.168 0.000 0.947 358 R CA 0.221 56.440 56.100 0.197 0.000 1.085 358 R CB 0.529 30.850 30.300 0.034 0.000 1.618 358 R HN 0.661 nan 8.270 nan 0.000 0.524 359 S N -1.061 114.782 115.700 0.239 0.000 2.704 359 S HA 0.468 4.939 4.470 0.001 0.000 0.296 359 S C 1.003 175.672 174.600 0.115 0.000 1.138 359 S CA -0.815 57.461 58.200 0.126 0.000 0.875 359 S CB 1.566 64.777 63.200 0.019 0.000 1.151 359 S HN -0.024 nan 8.310 nan 0.000 0.500 360 L N 0.283 121.494 121.223 -0.020 0.000 2.217 360 L HA 0.033 4.374 4.340 0.001 0.000 0.211 360 L C 2.704 179.441 176.870 -0.222 0.000 1.107 360 L CA 1.456 56.200 54.840 -0.160 0.000 0.783 360 L CB -0.504 41.392 42.059 -0.272 0.000 0.919 360 L HN 0.839 nan 8.230 nan 0.000 0.442 361 E N 0.588 120.689 120.200 -0.165 0.000 2.106 361 E HA -0.214 4.136 4.350 0.001 0.000 0.192 361 E C 1.651 178.108 176.600 -0.238 0.000 0.984 361 E CA 1.293 57.589 56.400 -0.174 0.000 0.806 361 E CB 0.003 29.634 29.700 -0.115 0.000 0.750 361 E HN 0.311 nan 8.360 nan 0.000 0.458 362 D N -0.035 120.222 120.400 -0.240 0.000 2.097 362 D HA -0.143 4.498 4.640 0.001 0.000 0.195 362 D C 1.825 177.672 176.300 -0.755 0.000 0.989 362 D CA 0.923 54.705 54.000 -0.364 0.000 0.827 362 D CB -0.111 40.583 40.800 -0.177 0.000 0.966 362 D HN 0.235 nan 8.370 nan 0.000 0.456 363 I N 0.782 120.888 120.570 -0.774 0.000 2.179 363 I HA -0.184 3.986 4.170 0.001 0.000 0.242 363 I C 2.463 178.146 176.117 -0.723 0.000 1.088 363 I CA 0.891 61.565 61.300 -1.045 0.000 1.357 363 I CB -0.947 36.425 38.000 -1.047 0.000 1.051 363 I HN 0.054 nan 8.210 nan 0.000 0.409 364 R N 1.132 121.343 120.500 -0.482 0.000 2.073 364 R HA -0.171 4.170 4.340 0.001 0.000 0.234 364 R C 2.518 178.634 176.300 -0.305 0.000 1.134 364 R CA 2.289 58.188 56.100 -0.335 0.000 0.952 364 R CB -0.019 30.135 30.300 -0.244 0.000 0.850 364 R HN 0.502 nan 8.270 nan 0.000 0.433 365 S N -0.761 114.750 115.700 -0.315 0.000 2.406 365 S HA -0.059 4.411 4.470 0.001 0.000 0.224 365 S C 1.581 176.023 174.600 -0.263 0.000 1.030 365 S CA 0.566 58.619 58.200 -0.245 0.000 0.958 365 S CB 0.196 63.282 63.200 -0.190 0.000 0.811 365 S HN 0.493 nan 8.310 nan 0.000 0.489 366 Q N 0.316 119.863 119.800 -0.422 0.000 2.245 366 Q HA 0.514 4.854 4.340 0.001 0.000 0.250 366 Q C 0.510 176.272 176.000 -0.397 0.000 0.830 366 Q CA 0.195 55.789 55.803 -0.349 0.000 0.950 366 Q CB 0.641 29.234 28.738 -0.242 0.000 1.124 366 Q HN 0.575 nan 8.270 nan 0.000 0.502 367 A N 1.376 123.736 122.820 -0.767 0.000 2.407 367 A HA 0.330 4.651 4.320 0.001 0.000 0.248 367 A C 0.044 177.535 177.584 -0.156 0.000 1.082 367 A CA -0.136 51.565 52.037 -0.560 0.000 0.785 367 A CB 0.801 19.060 19.000 -1.236 0.000 1.020 367 A HN 0.095 nan 8.150 nan 0.000 0.489 368 S N 1.039 116.820 115.700 0.136 0.000 2.499 368 S HA 0.552 5.022 4.470 0.001 0.000 0.275 368 S C -0.517 174.228 174.600 0.242 0.000 1.257 368 S CA -0.375 57.921 58.200 0.160 0.000 1.050 368 S CB -0.546 62.771 63.200 0.196 0.000 0.937 368 S HN 0.488 nan 8.310 nan 0.000 0.490 369 L N 4.358 125.664 121.223 0.139 0.000 2.365 369 L HA 0.478 4.818 4.340 0.001 0.000 0.273 369 L C 0.717 177.663 176.870 0.125 0.000 1.000 369 L CA -0.937 54.009 54.840 0.177 0.000 0.819 369 L CB 2.352 44.460 42.059 0.083 0.000 1.284 369 L HN 0.732 nan 8.230 nan 0.000 0.418 370 T N -2.341 112.297 114.554 0.139 0.000 2.788 370 T HA 0.105 4.455 4.350 0.001 0.000 0.287 370 T C 1.154 175.912 174.700 0.096 0.000 1.007 370 T CA -0.301 61.858 62.100 0.098 0.000 1.005 370 T CB 1.032 69.954 68.868 0.090 0.000 1.012 370 T HN 0.625 nan 8.240 nan 0.000 0.530 371 T N 0.953 115.555 114.554 0.080 0.000 2.684 371 T HA -0.169 4.181 4.350 0.001 0.000 0.267 371 T C 2.135 176.896 174.700 0.103 0.000 1.036 371 T CA 1.859 64.002 62.100 0.072 0.000 1.148 371 T CB -0.405 68.499 68.868 0.059 0.000 0.863 371 T HN 0.670 nan 8.240 nan 0.000 0.436 372 Q N 0.730 120.621 119.800 0.152 0.000 2.050 372 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 372 Q C 2.628 178.796 176.000 0.279 0.000 0.980 372 Q CA 1.455 57.408 55.803 0.250 0.000 0.840 372 Q CB -0.240 28.727 28.738 0.381 0.000 0.898 372 Q HN 0.613 nan 8.270 nan 0.000 0.424 373 Q N 0.090 120.034 119.800 0.240 0.000 2.135 373 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 373 Q C 2.102 178.204 176.000 0.170 0.000 0.981 373 Q CA 1.354 57.308 55.803 0.250 0.000 0.856 373 Q CB -0.244 28.657 28.738 0.272 0.000 0.902 373 Q HN 0.396 nan 8.270 nan 0.000 0.425 374 A N 0.679 123.558 122.820 0.100 0.000 1.933 374 A HA -0.176 4.144 4.320 0.001 0.000 0.218 374 A C 2.008 179.574 177.584 -0.031 0.000 1.175 374 A CA 1.191 53.236 52.037 0.013 0.000 0.628 374 A CB -0.538 18.457 19.000 -0.008 0.000 0.814 374 A HN 0.324 nan 8.150 nan 0.000 0.444 375 I N -0.583 119.994 120.570 0.011 0.000 2.286 375 I HA -0.132 4.038 4.170 0.001 0.000 0.245 375 I C 2.666 178.775 176.117 -0.013 0.000 1.104 375 I CA 0.973 62.245 61.300 -0.048 0.000 1.397 375 I CB -0.504 37.522 38.000 0.042 0.000 1.072 375 I HN 0.385 nan 8.210 nan 0.000 0.417 376 G N 0.962 109.876 108.800 0.189 0.000 2.422 376 G HA2 -0.240 3.720 3.960 0.001 0.000 0.218 376 G HA3 -0.240 3.720 3.960 0.001 0.000 0.218 376 G C 1.638 176.636 174.900 0.164 0.000 1.146 376 G CA 0.494 45.782 45.100 0.314 0.000 0.769 376 G HN 0.231 nan 8.290 nan 0.000 0.547 377 L N 1.476 122.757 121.223 0.096 0.000 2.027 377 L HA 0.059 4.400 4.340 0.001 0.000 0.206 377 L C 2.925 179.758 176.870 -0.062 0.000 1.074 377 L CA 2.459 57.327 54.840 0.047 0.000 0.745 377 L CB -0.495 41.542 42.059 -0.037 0.000 0.898 377 L HN 0.419 nan 8.230 nan 0.000 0.433 378 K N -2.241 118.032 120.400 -0.212 0.000 2.283 378 K HA -0.167 4.154 4.320 0.001 0.000 0.202 378 K C 0.723 177.083 176.600 -0.400 0.000 1.048 378 K CA 1.503 57.590 56.287 -0.334 0.000 0.948 378 K CB -0.446 31.774 32.500 -0.468 0.000 0.742 378 K HN 0.419 nan 8.250 nan 0.000 0.458 379 H N -0.591 118.252 119.070 -0.378 0.000 2.487 379 H HA 0.068 4.625 4.556 0.000 0.000 0.290 379 H C 0.605 175.634 175.328 -0.499 0.000 1.081 379 H CA -0.662 54.994 56.048 -0.654 0.000 1.116 379 H CB -0.250 28.628 29.762 -1.473 0.000 1.560 379 H HN 0.264 nan 8.280 nan 0.000 0.548 380 Y N 2.012 122.214 120.300 -0.165 0.000 2.002 380 Y HA -0.372 4.178 4.550 0.000 0.000 0.268 380 Y C 2.336 178.265 175.900 0.049 0.000 1.177 380 Y CA 2.385 60.480 58.100 -0.009 0.000 1.111 380 Y CB -0.145 38.326 38.460 0.018 0.000 0.952 380 Y HN 0.076 nan 8.280 nan 0.000 0.491 381 S N 0.090 115.892 115.700 0.171 0.000 2.368 381 S HA -0.199 4.271 4.470 0.001 0.000 0.225 381 S C 1.544 176.172 174.600 0.046 0.000 1.030 381 S CA 1.335 59.595 58.200 0.100 0.000 0.999 381 S CB -0.503 62.789 63.200 0.154 0.000 0.844 381 S HN 0.538 nan 8.310 nan 0.000 0.459 382 D N 0.864 121.292 120.400 0.047 0.000 2.104 382 D HA -0.072 4.568 4.640 0.001 0.000 0.194 382 D C 1.497 177.937 176.300 0.234 0.000 0.994 382 D CA 1.004 55.062 54.000 0.097 0.000 0.830 382 D CB -0.298 40.532 40.800 0.049 0.000 0.959 382 D HN 0.289 nan 8.370 nan 0.000 0.452 383 F N -0.042 119.899 119.950 -0.015 0.000 2.407 383 F HA 0.024 4.551 4.527 0.000 0.000 0.299 383 F C 2.109 177.869 175.800 -0.066 0.000 1.097 383 F CA 0.059 58.040 58.000 -0.031 0.000 1.422 383 F CB -0.795 38.207 39.000 0.003 0.000 1.067 383 F HN -0.014 nan 8.300 nan 0.000 0.539 384 L N 0.415 121.662 121.223 0.040 0.000 2.179 384 L HA -0.018 4.322 4.340 0.001 0.000 0.208 384 L C 1.169 178.048 176.870 0.014 0.000 1.096 384 L CA 0.788 55.595 54.840 -0.054 0.000 0.779 384 L CB -0.710 41.210 42.059 -0.231 0.000 0.922 384 L HN 0.186 nan 8.230 nan 0.000 0.443 385 E N 0.165 120.390 120.200 0.042 0.000 2.343 385 E HA 0.229 4.580 4.350 0.001 0.000 0.269 385 E C -0.524 176.107 176.600 0.052 0.000 1.047 385 E CA -0.589 55.840 56.400 0.048 0.000 0.874 385 E CB 0.556 30.288 29.700 0.053 0.000 1.033 385 E HN 0.153 nan 8.360 nan 0.000 0.409 386 R N 2.736 123.264 120.500 0.046 0.000 2.297 386 R HA 0.254 4.594 4.340 0.001 0.000 0.308 386 R C 0.281 176.610 176.300 0.047 0.000 1.029 386 R CA -0.551 55.576 56.100 0.045 0.000 0.929 386 R CB 0.983 31.309 30.300 0.042 0.000 1.046 386 R HN 0.676 nan 8.270 nan 0.000 0.461 387 M N 2.015 121.645 119.600 0.049 0.000 2.228 387 M HA 0.426 4.906 4.480 0.001 0.000 0.326 387 M C -2.340 173.994 176.300 0.056 0.000 1.122 387 M CA -1.697 53.633 55.300 0.051 0.000 1.161 387 M CB 0.604 33.234 32.600 0.050 0.000 1.437 387 M HN 0.159 nan 8.290 nan 0.000 0.465 388 P HA 0.194 nan 4.420 nan 0.000 0.275 388 P C -0.087 177.261 177.300 0.079 0.000 1.227 388 P CA -0.308 62.825 63.100 0.055 0.000 0.781 388 P CB 0.740 32.467 31.700 0.045 0.000 0.906 389 R N 2.403 122.951 120.500 0.079 0.000 2.140 389 R HA -0.285 4.056 4.340 0.001 0.000 0.250 389 R C 1.244 177.649 176.300 0.174 0.000 1.150 389 R CA 2.030 58.205 56.100 0.126 0.000 0.966 389 R CB -0.290 30.027 30.300 0.029 0.000 0.869 389 R HN 0.424 nan 8.270 nan 0.000 0.445 390 E N 0.309 120.573 120.200 0.106 0.000 2.097 390 E HA -0.234 4.116 4.350 0.001 0.000 0.196 390 E C 1.750 178.406 176.600 0.093 0.000 1.000 390 E CA 1.761 58.219 56.400 0.096 0.000 0.804 390 E CB -0.167 29.568 29.700 0.059 0.000 0.740 390 E HN 0.524 nan 8.360 nan 0.000 0.454 391 E N -0.247 120.002 120.200 0.082 0.000 2.072 391 E HA -0.115 4.235 4.350 0.001 0.000 0.190 391 E C 1.976 178.616 176.600 0.066 0.000 0.982 391 E CA 0.824 57.264 56.400 0.066 0.000 0.803 391 E CB -0.087 29.647 29.700 0.056 0.000 0.755 391 E HN 0.254 nan 8.360 nan 0.000 0.453 392 A N 0.349 123.222 122.820 0.089 0.000 1.908 392 A HA -0.193 4.127 4.320 0.001 0.000 0.218 392 A C 2.356 179.887 177.584 -0.089 0.000 1.181 392 A CA 2.053 54.110 52.037 0.033 0.000 0.627 392 A CB -1.000 18.090 19.000 0.149 0.000 0.818 392 A HN 0.308 nan 8.150 nan 0.000 0.445 393 T N -0.000 114.580 114.554 0.043 0.000 2.652 393 T HA -0.174 4.177 4.350 0.001 0.000 0.267 393 T C 1.779 176.456 174.700 -0.039 0.000 1.039 393 T CA 1.713 63.813 62.100 0.000 0.000 1.153 393 T CB -0.319 68.653 68.868 0.174 0.000 0.863 393 T HN 0.652 nan 8.240 nan 0.000 0.428 394 E N 0.365 120.569 120.200 0.006 0.000 2.085 394 E HA -0.095 4.255 4.350 0.001 0.000 0.194 394 E C 2.238 178.829 176.600 -0.015 0.000 0.994 394 E CA 0.990 57.388 56.400 -0.004 0.000 0.801 394 E CB -0.284 29.430 29.700 0.023 0.000 0.743 394 E HN 0.487 nan 8.360 nan 0.000 0.453 395 I N 1.112 121.699 120.570 0.028 0.000 2.179 395 I HA -0.255 3.916 4.170 0.001 0.000 0.242 395 I C 2.755 178.875 176.117 0.005 0.000 1.088 395 I CA 1.076 62.445 61.300 0.115 0.000 1.357 395 I CB -0.281 37.810 38.000 0.152 0.000 1.051 395 I HN 0.152 nan 8.210 nan 0.000 0.409 396 E N 0.731 120.872 120.200 -0.099 0.000 2.058 396 E HA -0.272 4.078 4.350 0.001 0.000 0.194 396 E C 2.147 178.675 176.600 -0.120 0.000 0.997 396 E CA 1.300 57.611 56.400 -0.148 0.000 0.801 396 E CB 0.046 29.560 29.700 -0.309 0.000 0.746 396 E HN 0.430 nan 8.360 nan 0.000 0.450 397 Q N -0.041 119.691 119.800 -0.114 0.000 2.124 397 Q HA -0.100 4.240 4.340 0.001 0.000 0.202 397 Q C 2.234 178.144 176.000 -0.150 0.000 0.977 397 Q CA 1.678 57.418 55.803 -0.105 0.000 0.850 397 Q CB -0.599 28.093 28.738 -0.077 0.000 0.901 397 Q HN 0.327 nan 8.270 nan 0.000 0.429 398 T N 0.854 115.280 114.554 -0.213 0.000 2.708 398 T HA -0.096 4.254 4.350 0.001 0.000 0.266 398 T C 2.092 176.586 174.700 -0.343 0.000 1.037 398 T CA 1.448 63.322 62.100 -0.378 0.000 1.146 398 T CB -0.244 68.177 68.868 -0.746 0.000 0.865 398 T HN 0.050 nan 8.240 nan 0.000 0.435 399 V N 1.429 121.200 119.914 -0.240 0.000 2.307 399 V HA -0.209 3.911 4.120 0.001 0.000 0.245 399 V C 2.641 178.677 176.094 -0.097 0.000 1.045 399 V CA 1.836 64.061 62.300 -0.125 0.000 1.024 399 V CB -0.740 31.069 31.823 -0.023 0.000 0.651 399 V HN 0.479 nan 8.190 nan 0.000 0.449 400 Q N 0.216 119.961 119.800 -0.093 0.000 2.061 400 Q HA -0.272 4.068 4.340 0.001 0.000 0.204 400 Q C 2.335 178.285 176.000 -0.084 0.000 0.984 400 Q CA 2.036 57.796 55.803 -0.071 0.000 0.846 400 Q CB -0.085 28.615 28.738 -0.063 0.000 0.902 400 Q HN 0.611 nan 8.270 nan 0.000 0.421 401 K N -0.165 120.167 120.400 -0.113 0.000 2.057 401 K HA -0.136 4.184 4.320 0.001 0.000 0.207 401 K C 2.083 178.588 176.600 -0.158 0.000 1.049 401 K CA 1.174 57.385 56.287 -0.127 0.000 0.931 401 K CB -0.210 32.207 32.500 -0.138 0.000 0.714 401 K HN 0.261 nan 8.250 nan 0.000 0.440 402 A N 1.401 124.121 122.820 -0.167 0.000 1.972 402 A HA -0.088 4.232 4.320 0.001 0.000 0.219 402 A C 2.317 179.805 177.584 -0.159 0.000 1.169 402 A CA 1.791 53.715 52.037 -0.189 0.000 0.635 402 A CB -0.527 18.395 19.000 -0.131 0.000 0.810 402 A HN 0.342 nan 8.150 nan 0.000 0.446 403 A N -0.698 122.103 122.820 -0.031 0.000 1.855 403 A HA -0.115 4.205 4.320 0.001 0.000 0.213 403 A C 2.051 179.674 177.584 0.066 0.000 1.195 403 A CA 1.302 53.406 52.037 0.111 0.000 0.610 403 A CB -0.559 18.479 19.000 0.063 0.000 0.837 403 A HN 0.580 nan 8.150 nan 0.000 0.444 404 Q N -0.372 119.415 119.800 -0.022 0.000 2.364 404 Q HA -0.070 4.271 4.340 0.001 0.000 0.209 404 Q C 2.129 178.087 176.000 -0.072 0.000 0.977 404 Q CA 0.911 56.697 55.803 -0.027 0.000 0.885 404 Q CB -0.369 28.341 28.738 -0.047 0.000 0.941 404 Q HN 0.684 nan 8.270 nan 0.000 0.464 405 A N 0.016 122.721 122.820 -0.192 0.000 2.067 405 A HA -0.126 4.194 4.320 0.001 0.000 0.219 405 A C 1.420 178.824 177.584 -0.299 0.000 1.158 405 A CA 0.942 52.802 52.037 -0.295 0.000 0.661 405 A CB -0.309 18.417 19.000 -0.456 0.000 0.801 405 A HN 0.259 nan 8.150 nan 0.000 0.452 406 F N -0.766 119.171 119.950 -0.023 0.000 2.317 406 F HA 0.219 4.746 4.527 0.001 0.000 0.293 406 F C 0.926 176.721 175.800 -0.009 0.000 1.085 406 F CA 0.540 58.530 58.000 -0.017 0.000 1.390 406 F CB 0.207 39.196 39.000 -0.019 0.000 1.077 406 F HN 0.208 nan 8.300 nan 0.000 0.517 407 N N -0.677 118.127 118.700 0.173 0.000 2.616 407 N HA 0.005 4.746 4.740 0.001 0.000 0.281 407 N C 0.426 175.987 175.510 0.084 0.000 1.145 407 N CA 0.462 53.587 53.050 0.126 0.000 0.919 407 N CB 1.414 39.997 38.487 0.160 0.000 1.509 407 N HN -0.019 nan 8.380 nan 0.000 0.537 408 S N 1.056 116.782 115.700 0.044 0.000 2.500 408 S HA -0.034 4.436 4.470 0.001 0.000 0.239 408 S C 1.629 176.217 174.600 -0.019 0.000 0.989 408 S CA 1.222 59.424 58.200 0.003 0.000 0.951 408 S CB -0.150 63.045 63.200 -0.008 0.000 0.759 408 S HN 0.556 nan 8.310 nan 0.000 0.523 409 G N 0.902 109.712 108.800 0.017 0.000 2.712 409 G HA2 0.266 4.226 3.960 0.001 0.000 0.212 409 G HA3 0.266 4.226 3.960 0.001 0.000 0.212 409 G C 0.421 175.064 174.900 -0.430 0.000 1.142 409 G CA -0.378 44.629 45.100 -0.155 0.000 0.789 409 G HN 0.498 nan 8.290 nan 0.000 0.535 410 L N 1.196 122.327 121.223 -0.153 0.000 2.490 410 L HA 0.217 4.558 4.340 0.001 0.000 0.274 410 L C 0.068 176.843 176.870 -0.160 0.000 1.201 410 L CA -0.152 54.607 54.840 -0.134 0.000 0.869 410 L CB 0.937 43.008 42.059 0.019 0.000 1.123 410 L HN -0.007 nan 8.230 nan 0.000 0.484 411 L N 3.255 124.362 121.223 -0.193 0.000 2.289 411 L HA 0.387 4.727 4.340 0.001 0.000 0.285 411 L C -0.753 176.082 176.870 -0.058 0.000 1.049 411 L CA -0.405 54.355 54.840 -0.135 0.000 0.804 411 L CB 1.514 43.444 42.059 -0.214 0.000 1.195 411 L HN 0.653 nan 8.230 nan 0.000 0.428 412 C N 3.659 122.957 119.300 -0.003 0.000 2.346 412 C HA 0.605 5.065 4.460 0.001 0.000 0.326 412 C C 0.009 175.034 174.990 0.058 0.000 1.224 412 C CA -0.825 58.203 59.018 0.018 0.000 1.408 412 C CB 1.181 28.913 27.740 -0.014 0.000 2.089 412 C HN 0.478 nan 8.230 nan 0.000 0.456 413 V N 3.133 123.107 119.914 0.100 0.000 2.444 413 V HA 0.673 4.794 4.120 0.001 0.000 0.294 413 V C 0.467 176.602 176.094 0.067 0.000 1.022 413 V CA -0.357 62.013 62.300 0.116 0.000 0.850 413 V CB 1.611 33.555 31.823 0.202 0.000 0.992 413 V HN 1.002 nan 8.190 nan 0.000 0.426 414 A N 3.940 126.777 122.820 0.029 0.000 2.404 414 A HA 0.504 4.824 4.320 0.001 0.000 0.273 414 A C 0.373 178.022 177.584 0.108 0.000 1.144 414 A CA -0.055 51.965 52.037 -0.028 0.000 0.806 414 A CB -0.113 18.696 19.000 -0.319 0.000 1.080 414 A HN 0.930 nan 8.150 nan 0.000 0.509 415 C N 1.429 120.786 119.300 0.095 0.000 2.511 415 C HA 0.916 5.376 4.460 0.001 0.000 0.221 415 C C 1.853 176.917 174.990 0.123 0.000 2.963 415 C CA 0.490 59.581 59.018 0.120 0.000 1.934 415 C CB -0.348 27.476 27.740 0.140 0.000 2.827 415 C HN 1.736 nan 8.230 nan 0.000 0.360 416 G N 1.106 109.963 108.800 0.095 0.000 2.581 416 G HA2 -0.322 3.638 3.960 0.001 0.000 0.291 416 G HA3 -0.322 3.638 3.960 0.001 0.000 0.291 416 G C 1.056 175.990 174.900 0.057 0.000 1.277 416 G CA 1.355 46.495 45.100 0.066 0.000 0.959 416 G HN 1.538 nan 8.290 nan 0.000 0.554 417 S N -1.355 114.383 115.700 0.064 0.000 2.419 417 S HA -0.135 4.335 4.470 0.001 0.000 0.233 417 S C 2.001 176.645 174.600 0.073 0.000 1.016 417 S CA 2.109 60.340 58.200 0.051 0.000 0.974 417 S CB -0.375 62.857 63.200 0.053 0.000 0.786 417 S HN 1.047 nan 8.310 nan 0.000 0.492 418 Y N 2.488 122.789 120.300 0.001 0.000 2.163 418 Y HA -0.015 4.535 4.550 0.000 0.000 0.288 418 Y C 2.785 178.683 175.900 -0.004 0.000 1.136 418 Y CA 1.782 59.884 58.100 0.004 0.000 1.147 418 Y CB -0.298 38.169 38.460 0.012 0.000 0.987 418 Y HN 0.171 nan 8.280 nan 0.000 0.509 419 R N 0.380 120.989 120.500 0.182 0.000 2.115 419 R HA -0.083 4.258 4.340 0.001 0.000 0.230 419 R C 1.947 178.221 176.300 -0.043 0.000 1.111 419 R CA 1.182 57.327 56.100 0.076 0.000 0.976 419 R CB -0.125 30.231 30.300 0.093 0.000 0.870 419 R HN 0.304 nan 8.270 nan 0.000 0.445 420 R N -0.602 119.867 120.500 -0.053 0.000 2.339 420 R HA 0.040 4.380 4.340 0.001 0.000 0.199 420 R C 0.814 177.059 176.300 -0.093 0.000 1.018 420 R CA 0.661 56.708 56.100 -0.088 0.000 1.036 420 R CB 0.268 30.517 30.300 -0.086 0.000 0.899 420 R HN 0.522 nan 8.270 nan 0.000 0.473 421 G N 1.501 110.223 108.800 -0.130 0.000 2.143 421 G HA2 -0.254 3.706 3.960 0.001 0.000 0.249 421 G HA3 -0.254 3.706 3.960 0.001 0.000 0.249 421 G C -0.082 174.746 174.900 -0.121 0.000 0.981 421 G CA -0.179 44.829 45.100 -0.155 0.000 0.665 421 G HN 0.101 nan 8.290 nan 0.000 0.528 422 K N 0.105 120.454 120.400 -0.086 0.000 2.440 422 K HA 0.511 4.831 4.320 0.001 0.000 0.270 422 K C 1.597 178.166 176.600 -0.052 0.000 0.980 422 K CA 0.383 56.643 56.287 -0.044 0.000 0.953 422 K CB 0.361 32.858 32.500 -0.006 0.000 0.925 422 K HN 0.536 nan 8.250 nan 0.000 0.497 423 A N 1.225 124.030 122.820 -0.024 0.000 2.016 423 A HA -0.033 4.287 4.320 0.001 0.000 0.217 423 A C 0.824 178.413 177.584 0.009 0.000 1.162 423 A CA 1.508 53.535 52.037 -0.016 0.000 0.662 423 A CB -0.195 18.801 19.000 -0.007 0.000 0.812 423 A HN 0.776 nan 8.150 nan 0.000 0.450 424 T N -4.154 110.413 114.554 0.022 0.000 2.906 424 T HA 0.576 4.926 4.350 0.001 0.000 0.295 424 T C -0.878 173.854 174.700 0.053 0.000 1.061 424 T CA -0.862 61.263 62.100 0.041 0.000 1.000 424 T CB 1.498 70.389 68.868 0.037 0.000 1.103 424 T HN 0.167 nan 8.240 nan 0.000 0.486 425 C N 1.518 120.859 119.300 0.069 0.000 2.441 425 C HA 0.769 5.230 4.460 0.001 0.000 0.318 425 C C 1.917 176.938 174.990 0.051 0.000 1.222 425 C CA -0.390 58.672 59.018 0.074 0.000 1.474 425 C CB 1.008 28.818 27.740 0.116 0.000 2.125 425 C HN 1.210 nan 8.230 nan 0.000 0.479 426 G N 1.209 110.034 108.800 0.042 0.000 2.443 426 G HA2 0.177 4.138 3.960 0.001 0.000 0.219 426 G HA3 0.177 4.138 3.960 0.001 0.000 0.219 426 G C 0.139 175.035 174.900 -0.008 0.000 1.131 426 G CA 1.411 46.527 45.100 0.025 0.000 0.775 426 G HN 0.908 nan 8.290 nan 0.000 0.547 427 D N -2.400 117.997 120.400 -0.004 0.000 2.792 427 D HA 0.314 4.955 4.640 0.001 0.000 0.335 427 D C -1.341 174.954 176.300 -0.008 0.000 1.353 427 D CA -0.725 53.248 54.000 -0.043 0.000 0.839 427 D CB 0.980 41.723 40.800 -0.095 0.000 1.396 427 D HN -0.039 nan 8.370 nan 0.000 0.479 428 V N 0.407 120.305 119.914 -0.027 0.000 2.448 428 V HA 0.460 4.581 4.120 0.001 0.000 0.295 428 V C -0.978 175.109 176.094 -0.012 0.000 1.025 428 V CA -0.714 61.575 62.300 -0.020 0.000 0.859 428 V CB 1.568 33.370 31.823 -0.034 0.000 0.988 428 V HN 0.486 nan 8.190 nan 0.000 0.431 429 D N 4.087 124.486 120.400 -0.001 0.000 2.381 429 D HA 0.466 5.106 4.640 0.001 0.000 0.235 429 D C -0.788 175.500 176.300 -0.021 0.000 1.068 429 D CA -0.121 53.880 54.000 0.002 0.000 0.832 429 D CB 2.574 43.404 40.800 0.050 0.000 1.101 429 D HN 0.247 nan 8.370 nan 0.000 0.515 430 V N 2.822 122.712 119.914 -0.040 0.000 2.495 430 V HA 0.361 4.481 4.120 0.001 0.000 0.298 430 V C -0.239 175.813 176.094 -0.070 0.000 1.031 430 V CA -0.885 61.392 62.300 -0.039 0.000 0.871 430 V CB 2.021 33.830 31.823 -0.023 0.000 0.988 430 V HN 0.342 nan 8.190 nan 0.000 0.432 431 L N 6.459 127.672 121.223 -0.018 0.000 2.322 431 L HA 0.738 5.078 4.340 0.001 0.000 0.281 431 L C -0.761 176.141 176.870 0.054 0.000 1.014 431 L CA 0.084 54.929 54.840 0.009 0.000 0.815 431 L CB 1.347 43.482 42.059 0.127 0.000 1.247 431 L HN 0.568 nan 8.230 nan 0.000 0.421 432 I N 4.070 124.642 120.570 0.003 0.000 2.582 432 I HA 0.634 4.805 4.170 0.001 0.000 0.292 432 I C -0.193 175.901 176.117 -0.038 0.000 1.066 432 I CA -0.317 60.966 61.300 -0.028 0.000 1.053 432 I CB 2.302 40.252 38.000 -0.084 0.000 1.241 432 I HN 0.662 nan 8.210 nan 0.000 0.421 433 T N 2.637 117.133 114.554 -0.097 0.000 2.665 433 T HA 0.423 4.773 4.350 0.001 0.000 0.303 433 T C -2.010 172.641 174.700 -0.083 0.000 1.334 433 T CA -0.437 61.594 62.100 -0.114 0.000 1.011 433 T CB 1.615 70.335 68.868 -0.247 0.000 1.573 433 T HN 0.633 nan 8.240 nan 0.000 0.492 434 H N 0.569 119.561 119.070 -0.129 0.000 2.966 434 H HA 0.370 4.926 4.556 0.001 0.000 0.347 434 H C -2.431 172.673 175.328 -0.373 0.000 1.048 434 H CA -1.636 54.311 56.048 -0.169 0.000 1.295 434 H CB 2.559 32.295 29.762 -0.044 0.000 1.744 434 H HN 0.285 nan 8.280 nan 0.000 0.513 435 P HA -0.167 nan 4.420 nan 0.000 0.216 435 P C 0.811 177.818 177.300 -0.488 0.000 1.150 435 P CA 1.746 64.163 63.100 -1.138 0.000 0.843 435 P CB 0.250 31.516 31.700 -0.723 0.000 0.787 436 D N -1.705 118.747 120.400 0.087 0.000 2.378 436 D HA 0.011 4.651 4.640 0.001 0.000 0.227 436 D C 1.438 177.742 176.300 0.007 0.000 1.012 436 D CA 0.911 54.914 54.000 0.005 0.000 0.905 436 D CB -1.261 39.507 40.800 -0.054 0.000 0.895 436 D HN 0.219 nan 8.370 nan 0.000 0.532 437 G N 0.282 109.113 108.800 0.052 0.000 2.168 437 G HA2 -0.389 3.571 3.960 0.001 0.000 0.263 437 G HA3 -0.389 3.571 3.960 0.001 0.000 0.263 437 G C 1.154 176.185 174.900 0.217 0.000 0.977 437 G CA 0.561 45.744 45.100 0.138 0.000 0.659 437 G HN 0.507 nan 8.290 nan 0.000 0.533 438 R N -1.247 119.350 120.500 0.162 0.000 2.725 438 R HA 0.169 4.509 4.340 0.001 0.000 0.207 438 R C 1.920 178.162 176.300 -0.096 0.000 0.924 438 R CA 0.454 56.595 56.100 0.068 0.000 1.098 438 R CB -0.245 30.039 30.300 -0.028 0.000 1.602 438 R HN 0.189 nan 8.270 nan 0.000 0.615 439 S N 1.798 117.386 115.700 -0.188 0.000 2.653 439 S HA -0.070 4.400 4.470 0.001 0.000 0.233 439 S C 1.323 175.865 174.600 -0.097 0.000 0.970 439 S CA 0.683 58.707 58.200 -0.294 0.000 0.947 439 S CB -0.395 62.362 63.200 -0.737 0.000 0.771 439 S HN 0.432 nan 8.310 nan 0.000 0.538 440 H N 0.579 119.620 119.070 -0.048 0.000 2.525 440 H HA 0.226 4.782 4.556 0.000 0.000 0.275 440 H C 0.427 175.735 175.328 -0.033 0.000 0.984 440 H CA -0.148 55.894 56.048 -0.010 0.000 1.264 440 H CB -0.269 29.504 29.762 0.019 0.000 1.432 440 H HN 0.232 nan 8.280 nan 0.000 0.549 441 R N 0.991 121.063 120.500 -0.713 0.000 2.522 441 R HA 0.168 4.508 4.340 0.001 0.000 0.284 441 R C 0.991 177.163 176.300 -0.214 0.000 1.032 441 R CA 0.851 56.669 56.100 -0.469 0.000 1.049 441 R CB 0.172 30.218 30.300 -0.424 0.000 0.956 441 R HN 0.602 nan 8.270 nan 0.000 0.422 442 G N 2.553 111.281 108.800 -0.120 0.000 2.179 442 G HA2 -0.260 3.700 3.960 0.001 0.000 0.260 442 G HA3 -0.260 3.700 3.960 0.001 0.000 0.260 442 G C 0.807 175.636 174.900 -0.118 0.000 0.977 442 G CA 0.050 45.094 45.100 -0.093 0.000 0.641 442 G HN 0.546 nan 8.290 nan 0.000 0.533 443 I N -0.051 120.451 120.570 -0.114 0.000 2.353 443 I HA 0.062 4.233 4.170 0.001 0.000 0.248 443 I C 2.457 178.519 176.117 -0.092 0.000 1.119 443 I CA 0.782 61.991 61.300 -0.152 0.000 1.417 443 I CB -1.171 36.769 38.000 -0.101 0.000 1.078 443 I HN 0.175 nan 8.210 nan 0.000 0.421 444 F N 2.366 122.272 119.950 -0.073 0.000 2.015 444 F HA -0.338 4.189 4.527 0.000 0.000 0.297 444 F C 3.081 178.825 175.800 -0.094 0.000 1.141 444 F CA 2.113 60.080 58.000 -0.055 0.000 1.192 444 F CB -1.112 37.881 39.000 -0.013 0.000 0.957 444 F HN 0.187 nan 8.300 nan 0.000 0.491 445 S N 0.423 116.213 115.700 0.151 0.000 2.372 445 S HA -0.279 4.191 4.470 0.001 0.000 0.227 445 S C 2.114 176.683 174.600 -0.052 0.000 1.044 445 S CA 1.608 59.819 58.200 0.018 0.000 1.050 445 S CB -0.869 62.320 63.200 -0.018 0.000 0.901 445 S HN 0.438 nan 8.310 nan 0.000 0.447 446 R N 0.401 120.792 120.500 -0.181 0.000 2.092 446 R HA 0.111 4.451 4.340 0.001 0.000 0.231 446 R C 2.450 178.651 176.300 -0.164 0.000 1.119 446 R CA 1.185 57.060 56.100 -0.374 0.000 0.970 446 R CB -0.719 28.986 30.300 -0.991 0.000 0.864 446 R HN 0.413 nan 8.270 nan 0.000 0.440 447 L N 1.348 122.537 121.223 -0.056 0.000 2.027 447 L HA -0.114 4.227 4.340 0.001 0.000 0.206 447 L C 2.058 178.988 176.870 0.101 0.000 1.074 447 L CA 1.603 56.542 54.840 0.164 0.000 0.745 447 L CB -0.489 41.626 42.059 0.093 0.000 0.898 447 L HN 0.089 nan 8.230 nan 0.000 0.433 448 L N -0.620 120.622 121.223 0.032 0.000 2.012 448 L HA -0.231 4.110 4.340 0.001 0.000 0.210 448 L C 2.327 179.200 176.870 0.004 0.000 1.073 448 L CA 1.561 56.369 54.840 -0.053 0.000 0.748 448 L CB -1.021 40.969 42.059 -0.114 0.000 0.891 448 L HN 0.315 nan 8.230 nan 0.000 0.431 449 D N -0.611 119.806 120.400 0.028 0.000 2.144 449 D HA -0.180 4.460 4.640 0.001 0.000 0.199 449 D C 2.350 178.700 176.300 0.083 0.000 0.984 449 D CA 1.653 55.681 54.000 0.046 0.000 0.834 449 D CB -0.015 40.806 40.800 0.035 0.000 0.955 449 D HN 0.208 nan 8.370 nan 0.000 0.465 450 S N 0.217 116.000 115.700 0.138 0.000 2.356 450 S HA -0.088 4.382 4.470 0.001 0.000 0.223 450 S C 2.167 176.822 174.600 0.092 0.000 1.032 450 S CA 0.624 58.915 58.200 0.152 0.000 1.005 450 S CB -0.251 63.109 63.200 0.266 0.000 0.867 450 S HN 0.183 nan 8.310 nan 0.000 0.449 451 L N 0.488 121.770 121.223 0.098 0.000 2.201 451 L HA 0.017 4.357 4.340 0.001 0.000 0.212 451 L C 2.914 179.870 176.870 0.144 0.000 1.105 451 L CA 0.978 55.896 54.840 0.131 0.000 0.775 451 L CB -0.394 41.779 42.059 0.191 0.000 0.913 451 L HN 0.277 nan 8.230 nan 0.000 0.440 452 R N -0.383 120.172 120.500 0.092 0.000 2.073 452 R HA -0.125 4.215 4.340 0.001 0.000 0.229 452 R C 2.330 178.675 176.300 0.075 0.000 1.120 452 R CA 1.055 57.202 56.100 0.079 0.000 0.967 452 R CB -0.192 30.141 30.300 0.055 0.000 0.862 452 R HN 0.408 nan 8.270 nan 0.000 0.436 453 Q N 0.686 120.526 119.800 0.066 0.000 2.096 453 Q HA -0.215 4.125 4.340 0.001 0.000 0.204 453 Q C 1.599 177.631 176.000 0.052 0.000 0.982 453 Q CA 1.954 57.789 55.803 0.054 0.000 0.850 453 Q CB -0.011 28.756 28.738 0.049 0.000 0.901 453 Q HN 0.536 nan 8.270 nan 0.000 0.422 454 E N -0.823 119.412 120.200 0.060 0.000 2.511 454 E HA 0.069 4.419 4.350 0.001 0.000 0.196 454 E C 0.831 177.483 176.600 0.087 0.000 1.066 454 E CA 0.444 56.877 56.400 0.055 0.000 0.871 454 E CB 0.127 29.844 29.700 0.028 0.000 0.863 454 E HN 0.361 nan 8.360 nan 0.000 0.520 455 G N 1.114 109.974 108.800 0.100 0.000 2.148 455 G HA2 -0.368 3.592 3.960 0.001 0.000 0.254 455 G HA3 -0.368 3.592 3.960 0.001 0.000 0.254 455 G C 0.297 175.281 174.900 0.140 0.000 0.981 455 G CA 0.338 45.498 45.100 0.100 0.000 0.670 455 G HN 0.422 nan 8.290 nan 0.000 0.528 456 F N 0.475 120.428 119.950 0.005 0.000 2.128 456 F HA 0.376 4.903 4.527 0.000 0.000 0.295 456 F C 1.476 177.290 175.800 0.023 0.000 1.100 456 F CA 0.754 58.754 58.000 -0.000 0.000 1.260 456 F CB 0.034 39.029 39.000 -0.010 0.000 1.009 456 F HN 0.132 nan 8.300 nan 0.000 0.476 457 L N 1.198 122.438 121.223 0.028 0.000 2.290 457 L HA 0.191 4.531 4.340 0.001 0.000 0.284 457 L C 1.322 178.208 176.870 0.025 0.000 1.078 457 L CA 0.250 55.069 54.840 -0.035 0.000 0.815 457 L CB 1.263 43.354 42.059 0.055 0.000 1.162 457 L HN 0.189 nan 8.230 nan 0.000 0.435 458 T N -2.665 111.913 114.554 0.041 0.000 2.990 458 T HA 0.217 4.568 4.350 0.001 0.000 0.249 458 T C 0.357 175.131 174.700 0.123 0.000 1.039 458 T CA -0.058 62.109 62.100 0.112 0.000 1.036 458 T CB 0.555 69.555 68.868 0.219 0.000 0.994 458 T HN 0.456 nan 8.240 nan 0.000 0.489 459 D N 0.585 121.057 120.400 0.120 0.000 2.663 459 D HA 0.380 5.020 4.640 0.001 0.000 0.233 459 D C -1.883 174.472 176.300 0.092 0.000 1.240 459 D CA -0.381 53.679 54.000 0.101 0.000 0.774 459 D CB 2.494 43.355 40.800 0.102 0.000 1.443 459 D HN 0.079 nan 8.370 nan 0.000 0.441 460 D N 1.298 121.736 120.400 0.064 0.000 2.248 460 D HA 0.399 5.039 4.640 0.001 0.000 0.246 460 D C 0.866 177.108 176.300 -0.098 0.000 1.027 460 D CA -0.403 53.599 54.000 0.004 0.000 0.853 460 D CB 2.607 43.476 40.800 0.114 0.000 1.243 460 D HN 0.199 nan 8.370 nan 0.000 0.462 461 L N 0.196 121.268 121.223 -0.251 0.000 2.515 461 L HA 0.241 4.581 4.340 0.001 0.000 0.202 461 L C 0.107 176.937 176.870 -0.067 0.000 1.056 461 L CA 0.332 55.057 54.840 -0.190 0.000 0.847 461 L CB 0.614 42.357 42.059 -0.526 0.000 1.131 461 L HN 0.109 nan 8.230 nan 0.000 0.484 462 V N -0.363 119.455 119.914 -0.160 0.000 2.567 462 V HA 0.470 4.591 4.120 0.001 0.000 0.298 462 V C -0.924 175.091 176.094 -0.131 0.000 1.047 462 V CA -0.371 61.894 62.300 -0.059 0.000 0.880 462 V CB 1.617 33.465 31.823 0.041 0.000 1.009 462 V HN 0.149 nan 8.190 nan 0.000 0.429 463 S N 4.238 119.905 115.700 -0.054 0.000 2.392 463 S HA 0.233 4.704 4.470 0.001 0.000 0.246 463 S C -0.837 173.739 174.600 -0.040 0.000 0.999 463 S CA -0.483 57.699 58.200 -0.031 0.000 1.059 463 S CB 1.109 64.380 63.200 0.119 0.000 1.194 463 S HN 0.813 nan 8.310 nan 0.000 0.421 464 Q N 3.332 123.090 119.800 -0.070 0.000 2.681 464 Q HA 0.264 4.604 4.340 0.001 0.000 0.222 464 Q C 0.514 176.460 176.000 -0.090 0.000 1.258 464 Q CA -0.155 55.616 55.803 -0.054 0.000 1.014 464 Q CB 0.259 28.980 28.738 -0.029 0.000 1.384 464 Q HN 0.747 nan 8.270 nan 0.000 0.570 465 E N 1.426 121.578 120.200 -0.080 0.000 2.511 465 E HA -0.173 4.177 4.350 0.001 0.000 0.196 465 E C 1.133 177.705 176.600 -0.047 0.000 1.066 465 E CA 0.572 56.920 56.400 -0.087 0.000 0.871 465 E CB 0.331 29.993 29.700 -0.063 0.000 0.863 465 E HN 0.700 nan 8.360 nan 0.000 0.520 466 E N 0.944 121.126 120.200 -0.030 0.000 2.358 466 E HA -0.111 4.239 4.350 0.001 0.000 0.195 466 E C 0.646 177.239 176.600 -0.013 0.000 1.010 466 E CA 0.289 56.679 56.400 -0.016 0.000 0.856 466 E CB 0.086 29.781 29.700 -0.008 0.000 0.795 466 E HN -0.071 nan 8.360 nan 0.000 0.504 467 N N 0.679 119.368 118.700 -0.018 0.000 2.439 467 N HA 0.118 4.858 4.740 0.001 0.000 0.249 467 N C 0.591 176.104 175.510 0.006 0.000 1.003 467 N CA 0.092 53.140 53.050 -0.003 0.000 0.942 467 N CB 1.403 39.891 38.487 0.003 0.000 1.115 467 N HN 0.186 nan 8.380 nan 0.000 0.505 468 G N 1.995 110.806 108.800 0.017 0.000 2.509 468 G HA2 -0.167 3.793 3.960 0.001 0.000 0.218 468 G HA3 -0.167 3.793 3.960 0.001 0.000 0.218 468 G C 0.727 175.668 174.900 0.068 0.000 1.124 468 G CA 0.538 45.657 45.100 0.031 0.000 0.776 468 G HN 0.507 nan 8.290 nan 0.000 0.547 469 Q N -0.097 119.747 119.800 0.073 0.000 2.222 469 Q HA 0.215 4.555 4.340 0.001 0.000 0.206 469 Q C 0.813 176.909 176.000 0.159 0.000 0.877 469 Q CA -0.266 55.605 55.803 0.112 0.000 0.958 469 Q CB 0.215 29.001 28.738 0.081 0.000 1.075 469 Q HN 0.603 nan 8.270 nan 0.000 0.483 470 Q N 0.579 120.466 119.800 0.146 0.000 2.315 470 Q HA -0.077 4.263 4.340 0.001 0.000 0.289 470 Q C 0.198 176.453 176.000 0.425 0.000 1.044 470 Q CA 0.792 56.664 55.803 0.115 0.000 0.920 470 Q CB 0.643 29.274 28.738 -0.178 0.000 1.214 470 Q HN 0.363 nan 8.270 nan 0.000 0.392 471 Q N 2.329 122.385 119.800 0.426 0.000 2.322 471 Q HA 0.100 4.440 4.340 0.001 0.000 0.250 471 Q C -0.468 175.919 176.000 0.646 0.000 0.853 471 Q CA 0.273 56.426 55.803 0.583 0.000 0.951 471 Q CB 0.855 29.811 28.738 0.364 0.000 1.114 471 Q HN 0.533 nan 8.270 nan 0.000 0.523 472 K N -0.622 120.039 120.400 0.435 0.000 2.371 472 K HA 0.429 4.749 4.320 0.001 0.000 0.251 472 K C -1.664 175.092 176.600 0.260 0.000 0.934 472 K CA -0.864 55.650 56.287 0.378 0.000 0.798 472 K CB 1.823 34.457 32.500 0.223 0.000 1.204 472 K HN -0.129 nan 8.250 nan 0.000 0.427 473 Y N 3.392 123.819 120.300 0.212 0.000 2.346 473 Y HA 0.437 4.988 4.550 0.000 0.000 0.332 473 Y C -1.949 173.991 175.900 0.067 0.000 0.985 473 Y CA -0.972 57.182 58.100 0.089 0.000 1.112 473 Y CB 1.479 40.061 38.460 0.204 0.000 1.170 473 Y HN 0.591 nan 8.280 nan 0.000 0.447 474 L N 7.463 128.278 121.223 -0.679 0.000 2.316 474 L HA 0.841 5.182 4.340 0.001 0.000 0.280 474 L C 0.185 176.482 176.870 -0.955 0.000 1.006 474 L CA -0.480 54.024 54.840 -0.559 0.000 0.836 474 L CB 1.252 43.178 42.059 -0.222 0.000 1.221 474 L HN 0.903 nan 8.230 nan 0.000 0.418 475 G N 2.424 110.753 108.800 -0.785 0.000 2.947 475 G HA2 0.719 4.679 3.960 0.001 0.000 0.293 475 G HA3 0.719 4.679 3.960 0.001 0.000 0.293 475 G C -1.524 173.233 174.900 -0.239 0.000 1.243 475 G CA -0.409 44.395 45.100 -0.495 0.000 0.802 475 G HN 0.162 nan 8.290 nan 0.000 0.560 476 V N 0.082 119.965 119.914 -0.051 0.000 2.638 476 V HA 0.573 4.694 4.120 0.001 0.000 0.306 476 V C 0.080 176.127 176.094 -0.078 0.000 1.052 476 V CA -0.713 61.569 62.300 -0.031 0.000 0.885 476 V CB 0.783 32.686 31.823 0.133 0.000 0.999 476 V HN 1.278 nan 8.190 nan 0.000 0.424 477 C N 3.605 122.771 119.300 -0.223 0.000 2.973 477 C HA 1.009 5.469 4.460 0.001 0.000 0.329 477 C C -0.549 174.158 174.990 -0.472 0.000 1.327 477 C CA -0.949 57.728 59.018 -0.568 0.000 1.632 477 C CB 2.053 29.110 27.740 -1.138 0.000 2.098 477 C HN 1.078 nan 8.230 nan 0.000 0.469 478 R N 1.105 121.244 120.500 -0.601 0.000 2.523 478 R HA 0.541 4.882 4.340 0.001 0.000 0.278 478 R C -1.667 174.574 176.300 -0.099 0.000 1.150 478 R CA -0.565 55.333 56.100 -0.336 0.000 0.987 478 R CB 0.988 31.015 30.300 -0.455 0.000 1.232 478 R HN 0.947 nan 8.270 nan 0.000 0.424 479 L N 5.574 126.826 121.223 0.049 0.000 2.461 479 L HA 0.326 4.666 4.340 0.001 0.000 0.272 479 L C -1.524 175.398 176.870 0.087 0.000 1.197 479 L CA -1.451 53.503 54.840 0.190 0.000 0.836 479 L CB 0.364 42.502 42.059 0.131 0.000 1.105 479 L HN 0.511 nan 8.230 nan 0.000 0.477 480 P HA 0.314 nan 4.420 nan 0.000 0.274 480 P C -0.107 177.206 177.300 0.021 0.000 1.246 480 P CA 0.100 63.227 63.100 0.045 0.000 0.795 480 P CB 1.171 32.896 31.700 0.042 0.000 1.006 481 G N 0.610 109.416 108.800 0.010 0.000 2.497 481 G HA2 0.012 3.973 3.960 0.001 0.000 0.686 481 G HA3 0.012 3.973 3.960 0.001 0.000 0.686 481 G C -3.216 171.684 174.900 -0.000 0.000 1.288 481 G CA -1.022 44.081 45.100 0.005 0.000 0.899 481 G HN 0.485 nan 8.290 nan 0.000 0.608 482 P HA 0.468 nan 4.420 nan 0.000 0.276 482 P C 1.076 178.376 177.300 0.001 0.000 1.230 482 P CA 1.565 64.667 63.100 0.002 0.000 0.776 482 P CB 1.036 32.739 31.700 0.005 0.000 0.888 483 G N 1.546 110.347 108.800 0.001 0.000 2.175 483 G HA2 -0.255 3.706 3.960 0.001 0.000 0.265 483 G HA3 -0.255 3.706 3.960 0.001 0.000 0.265 483 G C 0.304 175.202 174.900 -0.004 0.000 0.979 483 G CA -0.284 44.818 45.100 0.004 0.000 0.663 483 G HN 0.511 nan 8.290 nan 0.000 0.533 484 R N 0.514 121.001 120.500 -0.021 0.000 2.491 484 R HA 0.386 4.726 4.340 0.001 0.000 0.283 484 R C 1.089 177.345 176.300 -0.074 0.000 1.072 484 R CA -0.089 55.989 56.100 -0.038 0.000 1.048 484 R CB 0.425 30.697 30.300 -0.046 0.000 0.983 484 R HN 0.480 nan 8.270 nan 0.000 0.450 485 R N 1.159 121.630 120.500 -0.048 0.000 2.546 485 R HA 0.228 4.568 4.340 0.001 0.000 0.266 485 R C -0.219 176.013 176.300 -0.113 0.000 1.086 485 R CA -0.714 55.369 56.100 -0.028 0.000 1.160 485 R CB 0.494 30.817 30.300 0.037 0.000 1.138 485 R HN 0.509 nan 8.270 nan 0.000 0.567 486 H N 0.604 119.607 119.070 -0.112 0.000 2.582 486 H HA 0.310 4.867 4.556 0.001 0.000 0.345 486 H C -0.115 175.216 175.328 0.005 0.000 1.104 486 H CA 0.046 55.984 56.048 -0.183 0.000 1.390 486 H CB 0.729 30.122 29.762 -0.615 0.000 1.461 486 H HN 0.061 nan 8.280 nan 0.000 0.551 487 R N 1.869 122.420 120.500 0.085 0.000 2.771 487 R HA 0.403 4.743 4.340 0.001 0.000 0.274 487 R C -0.379 175.815 176.300 -0.177 0.000 0.987 487 R CA -1.116 54.991 56.100 0.011 0.000 0.908 487 R CB 1.777 32.051 30.300 -0.043 0.000 1.213 487 R HN 0.555 nan 8.270 nan 0.000 0.468 488 R N 1.388 121.624 120.500 -0.439 0.000 2.438 488 R HA 0.310 4.650 4.340 0.001 0.000 0.287 488 R C -0.365 175.777 176.300 -0.264 0.000 1.077 488 R CA -0.648 55.124 56.100 -0.546 0.000 1.034 488 R CB 0.406 30.267 30.300 -0.732 0.000 0.993 488 R HN 0.341 nan 8.270 nan 0.000 0.459 489 L N 2.940 124.043 121.223 -0.200 0.000 2.409 489 L HA 0.415 4.755 4.340 0.001 0.000 0.272 489 L C -1.448 175.417 176.870 -0.008 0.000 0.980 489 L CA -0.449 54.358 54.840 -0.054 0.000 0.826 489 L CB 2.052 44.126 42.059 0.025 0.000 1.268 489 L HN 0.417 nan 8.230 nan 0.000 0.407 490 D N 5.853 126.264 120.400 0.018 0.000 2.375 490 D HA 0.589 5.229 4.640 0.001 0.000 0.247 490 D C -0.647 175.703 176.300 0.083 0.000 1.061 490 D CA 0.306 54.331 54.000 0.042 0.000 0.834 490 D CB 2.212 43.020 40.800 0.012 0.000 1.247 490 D HN 0.445 nan 8.370 nan 0.000 0.489 491 I N 2.842 123.527 120.570 0.192 0.000 2.466 491 I HA 0.371 4.542 4.170 0.001 0.000 0.289 491 I C -0.664 175.521 176.117 0.113 0.000 1.026 491 I CA -0.795 60.588 61.300 0.138 0.000 1.078 491 I CB 1.838 39.968 38.000 0.217 0.000 1.249 491 I HN 0.075 nan 8.210 nan 0.000 0.429 492 I N 6.773 127.282 120.570 -0.103 0.000 2.465 492 I HA 0.464 4.634 4.170 0.001 0.000 0.291 492 I C -0.333 175.681 176.117 -0.173 0.000 1.014 492 I CA -0.805 60.413 61.300 -0.137 0.000 1.093 492 I CB 1.995 39.702 38.000 -0.489 0.000 1.267 492 I HN 0.136 nan 8.210 nan 0.000 0.431 493 V N 6.543 126.346 119.914 -0.185 0.000 2.487 493 V HA 0.670 4.790 4.120 0.001 0.000 0.298 493 V C -0.086 176.033 176.094 0.041 0.000 1.028 493 V CA -0.682 61.504 62.300 -0.190 0.000 0.860 493 V CB 2.319 33.846 31.823 -0.493 0.000 0.991 493 V HN 0.593 nan 8.190 nan 0.000 0.427 494 V N 3.145 123.086 119.914 0.046 0.000 3.078 494 V HA 0.808 4.928 4.120 0.001 0.000 0.311 494 V C -2.843 173.114 176.094 -0.228 0.000 1.138 494 V CA -2.514 59.819 62.300 0.054 0.000 1.007 494 V CB 2.586 34.500 31.823 0.152 0.000 1.045 494 V HN 0.646 nan 8.190 nan 0.000 0.432 495 P HA 0.131 nan 4.420 nan 0.000 0.274 495 P C -0.075 177.133 177.300 -0.153 0.000 1.231 495 P CA 0.077 62.818 63.100 -0.597 0.000 0.790 495 P CB 0.819 32.428 31.700 -0.152 0.000 0.951 496 Y N 2.651 122.812 120.300 -0.233 0.000 2.193 496 Y HA -0.266 4.284 4.550 0.000 0.000 0.285 496 Y C 2.599 178.527 175.900 0.047 0.000 1.166 496 Y CA 2.665 60.716 58.100 -0.081 0.000 1.181 496 Y CB -0.925 37.502 38.460 -0.055 0.000 0.976 496 Y HN 0.420 nan 8.280 nan 0.000 0.520 497 S N -0.949 114.795 115.700 0.073 0.000 2.469 497 S HA -0.168 4.302 4.470 0.001 0.000 0.238 497 S C 1.462 176.075 174.600 0.022 0.000 0.998 497 S CA 1.486 59.703 58.200 0.030 0.000 0.957 497 S CB -0.360 62.878 63.200 0.063 0.000 0.764 497 S HN 0.661 nan 8.310 nan 0.000 0.514 498 E N -0.630 119.604 120.200 0.057 0.000 2.498 498 E HA 0.236 4.586 4.350 0.001 0.000 0.203 498 E C 0.857 177.543 176.600 0.144 0.000 1.013 498 E CA -0.365 56.097 56.400 0.102 0.000 0.927 498 E CB -0.053 29.742 29.700 0.158 0.000 1.012 498 E HN 0.486 nan 8.360 nan 0.000 0.482 499 F N 2.350 122.239 119.950 -0.102 0.000 2.065 499 F HA -0.271 4.256 4.527 0.000 0.000 0.298 499 F C 2.195 177.972 175.800 -0.037 0.000 1.112 499 F CA 1.751 59.695 58.000 -0.094 0.000 1.212 499 F CB -0.609 38.230 39.000 -0.267 0.000 0.975 499 F HN 0.029 nan 8.300 nan 0.000 0.476 500 A N -0.720 122.033 122.820 -0.112 0.000 1.883 500 A HA -0.254 4.066 4.320 0.001 0.000 0.217 500 A C 2.445 179.983 177.584 -0.077 0.000 1.186 500 A CA 1.992 53.931 52.037 -0.163 0.000 0.624 500 A CB -1.639 17.319 19.000 -0.070 0.000 0.822 500 A HN 0.553 nan 8.150 nan 0.000 0.444 501 C N -1.213 118.078 119.300 -0.016 0.000 2.435 501 C HA 0.178 4.639 4.460 0.001 0.000 0.279 501 C C 3.271 178.278 174.990 0.028 0.000 1.321 501 C CA 0.543 59.562 59.018 0.001 0.000 1.752 501 C CB -1.271 26.469 27.740 0.001 0.000 1.959 501 C HN 0.696 nan 8.230 nan 0.000 0.500 502 A N -0.025 122.847 122.820 0.088 0.000 1.929 502 A HA -0.059 4.261 4.320 0.001 0.000 0.216 502 A C 1.995 179.745 177.584 0.276 0.000 1.176 502 A CA 1.189 53.374 52.037 0.247 0.000 0.628 502 A CB -0.544 18.671 19.000 0.359 0.000 0.816 502 A HN 0.449 nan 8.150 nan 0.000 0.444 503 L N -0.699 120.554 121.223 0.049 0.000 2.017 503 L HA -0.100 4.241 4.340 0.001 0.000 0.208 503 L C 2.271 179.146 176.870 0.008 0.000 1.073 503 L CA 1.852 56.666 54.840 -0.043 0.000 0.745 503 L CB -0.605 41.230 42.059 -0.374 0.000 0.894 503 L HN 0.383 nan 8.230 nan 0.000 0.432 504 L N -1.563 119.660 121.223 0.001 0.000 1.994 504 L HA -0.251 4.089 4.340 0.001 0.000 0.208 504 L C 2.385 179.251 176.870 -0.006 0.000 1.071 504 L CA 1.988 56.844 54.840 0.025 0.000 0.745 504 L CB -1.079 41.006 42.059 0.044 0.000 0.892 504 L HN 0.421 nan 8.230 nan 0.000 0.431 505 Y N -0.370 119.837 120.300 -0.155 0.000 2.070 505 Y HA -0.291 4.259 4.550 0.001 0.000 0.280 505 Y C 2.126 177.826 175.900 -0.335 0.000 1.148 505 Y CA 2.089 59.999 58.100 -0.315 0.000 1.125 505 Y CB -0.635 37.482 38.460 -0.571 0.000 0.975 505 Y HN 0.226 nan 8.280 nan 0.000 0.492 506 F N -0.746 119.166 119.950 -0.064 0.000 2.699 506 F HA -0.063 4.465 4.527 0.001 0.000 0.298 506 F C 2.280 178.009 175.800 -0.120 0.000 1.154 506 F CA 1.320 59.251 58.000 -0.114 0.000 1.457 506 F CB -0.795 38.236 39.000 0.052 0.000 1.106 506 F HN -0.020 nan 8.300 nan 0.000 0.585 507 T N -0.962 113.588 114.554 -0.006 0.000 2.978 507 T HA 0.269 4.619 4.350 0.001 0.000 0.262 507 T C 1.575 176.198 174.700 -0.128 0.000 1.063 507 T CA 0.905 62.980 62.100 -0.043 0.000 1.140 507 T CB -0.639 68.186 68.868 -0.071 0.000 0.886 507 T HN 0.470 nan 8.240 nan 0.000 0.470 508 G N 1.619 110.303 108.800 -0.195 0.000 2.569 508 G HA2 -0.279 3.681 3.960 0.001 0.000 0.259 508 G HA3 -0.279 3.681 3.960 0.001 0.000 0.259 508 G C 0.387 175.142 174.900 -0.241 0.000 1.263 508 G CA 0.018 45.003 45.100 -0.191 0.000 0.928 508 G HN 1.023 nan 8.290 nan 0.000 0.572 509 S N 0.085 115.686 115.700 -0.165 0.000 2.606 509 S HA 0.586 5.056 4.470 0.001 0.000 0.257 509 S C 1.995 176.578 174.600 -0.029 0.000 1.327 509 S CA 0.903 59.078 58.200 -0.042 0.000 0.984 509 S CB 1.046 64.289 63.200 0.072 0.000 0.941 509 S HN 2.355 nan 8.310 nan 0.000 0.576 510 A N 0.589 123.365 122.820 -0.074 0.000 1.883 510 A HA -0.138 4.183 4.320 0.001 0.000 0.217 510 A C 2.207 179.728 177.584 -0.105 0.000 1.186 510 A CA 1.722 53.669 52.037 -0.149 0.000 0.624 510 A CB -1.523 17.352 19.000 -0.208 0.000 0.822 510 A HN 0.960 nan 8.150 nan 0.000 0.444 511 H N -2.234 116.907 119.070 0.119 0.000 2.389 511 H HA -0.086 4.471 4.556 0.000 0.000 0.299 511 H C 1.929 177.386 175.328 0.215 0.000 1.081 511 H CA 1.568 57.732 56.048 0.194 0.000 1.345 511 H CB -0.495 29.433 29.762 0.277 0.000 1.393 511 H HN 0.637 nan 8.280 nan 0.000 0.520 512 F N 2.236 122.216 119.950 0.049 0.000 2.134 512 F HA -0.196 4.332 4.527 0.001 0.000 0.299 512 F C 2.013 177.622 175.800 -0.319 0.000 1.097 512 F CA 1.044 58.767 58.000 -0.460 0.000 1.264 512 F CB -0.081 38.427 39.000 -0.819 0.000 1.001 512 F HN -0.028 nan 8.300 nan 0.000 0.479 513 N N 1.136 119.793 118.700 -0.072 0.000 2.058 513 N HA -0.199 4.542 4.740 0.001 0.000 0.191 513 N C 1.940 177.375 175.510 -0.126 0.000 1.037 513 N CA 2.018 54.993 53.050 -0.125 0.000 0.848 513 N CB -0.605 37.833 38.487 -0.082 0.000 1.021 513 N HN 0.470 nan 8.380 nan 0.000 0.422 514 R N 0.048 120.526 120.500 -0.036 0.000 2.148 514 R HA 0.070 4.411 4.340 0.001 0.000 0.227 514 R C 2.114 178.411 176.300 -0.006 0.000 1.103 514 R CA 1.329 57.434 56.100 0.007 0.000 0.983 514 R CB -0.583 29.757 30.300 0.066 0.000 0.874 514 R HN 0.108 nan 8.270 nan 0.000 0.451 515 S N 0.939 116.633 115.700 -0.010 0.000 2.371 515 S HA -0.114 4.356 4.470 0.001 0.000 0.224 515 S C 1.968 176.486 174.600 -0.137 0.000 1.029 515 S CA 0.896 59.106 58.200 0.018 0.000 0.978 515 S CB -0.092 63.256 63.200 0.247 0.000 0.833 515 S HN 0.429 nan 8.310 nan 0.000 0.466 516 M N 0.586 119.967 119.600 -0.365 0.000 2.132 516 M HA -0.030 4.450 4.480 0.001 0.000 0.263 516 M C 2.003 178.161 176.300 -0.237 0.000 1.065 516 M CA 1.457 56.506 55.300 -0.419 0.000 1.122 516 M CB -0.165 32.014 32.600 -0.702 0.000 1.365 516 M HN 0.238 nan 8.290 nan 0.000 0.411 517 K N 0.095 120.391 120.400 -0.173 0.000 2.057 517 K HA -0.113 4.208 4.320 0.001 0.000 0.207 517 K C 1.978 178.532 176.600 -0.075 0.000 1.049 517 K CA 1.476 57.700 56.287 -0.104 0.000 0.931 517 K CB -0.334 32.129 32.500 -0.061 0.000 0.714 517 K HN 0.409 nan 8.250 nan 0.000 0.440 518 A N 1.423 124.207 122.820 -0.058 0.000 1.908 518 A HA -0.172 4.148 4.320 0.001 0.000 0.218 518 A C 2.138 179.696 177.584 -0.044 0.000 1.181 518 A CA 1.270 53.285 52.037 -0.036 0.000 0.627 518 A CB -0.553 18.440 19.000 -0.012 0.000 0.818 518 A HN 0.270 nan 8.150 nan 0.000 0.445 519 L N -0.408 120.778 121.223 -0.061 0.000 2.046 519 L HA -0.068 4.273 4.340 0.001 0.000 0.208 519 L C 2.730 179.565 176.870 -0.057 0.000 1.077 519 L CA 2.054 56.861 54.840 -0.054 0.000 0.747 519 L CB -0.553 41.465 42.059 -0.068 0.000 0.896 519 L HN 0.348 nan 8.230 nan 0.000 0.432 520 A N -0.404 122.369 122.820 -0.078 0.000 1.892 520 A HA -0.324 3.997 4.320 0.001 0.000 0.218 520 A C 2.444 180.000 177.584 -0.047 0.000 1.188 520 A CA 2.255 54.251 52.037 -0.068 0.000 0.631 520 A CB -0.738 18.212 19.000 -0.083 0.000 0.822 520 A HN 0.506 nan 8.150 nan 0.000 0.447 521 K N -0.649 119.725 120.400 -0.044 0.000 2.063 521 K HA -0.185 4.136 4.320 0.001 0.000 0.208 521 K C 2.154 178.737 176.600 -0.029 0.000 1.048 521 K CA 2.069 58.336 56.287 -0.034 0.000 0.928 521 K CB -0.347 32.134 32.500 -0.032 0.000 0.713 521 K HN 0.694 nan 8.250 nan 0.000 0.442 522 T N -1.463 113.074 114.554 -0.029 0.000 2.962 522 T HA -0.059 4.292 4.350 0.001 0.000 0.270 522 T C 1.267 175.955 174.700 -0.019 0.000 1.088 522 T CA 0.942 63.029 62.100 -0.023 0.000 1.127 522 T CB -0.046 68.809 68.868 -0.021 0.000 0.883 522 T HN 0.182 nan 8.240 nan 0.000 0.493 523 K N 0.913 121.300 120.400 -0.022 0.000 2.446 523 K HA 0.376 4.696 4.320 0.001 0.000 0.203 523 K C 1.153 177.744 176.600 -0.016 0.000 1.027 523 K CA 0.186 56.463 56.287 -0.017 0.000 1.166 523 K CB 0.129 32.618 32.500 -0.017 0.000 0.869 523 K HN 0.496 nan 8.250 nan 0.000 0.504 524 G N 1.858 110.647 108.800 -0.018 0.000 2.176 524 G HA2 -0.287 3.674 3.960 0.001 0.000 0.252 524 G HA3 -0.287 3.674 3.960 0.001 0.000 0.252 524 G C -0.045 174.845 174.900 -0.017 0.000 1.024 524 G CA 0.419 45.510 45.100 -0.016 0.000 0.755 524 G HN 0.235 nan 8.290 nan 0.000 0.507 525 M N -0.802 118.785 119.600 -0.022 0.000 2.719 525 M HA 0.715 5.195 4.480 0.001 0.000 0.291 525 M C -0.113 176.169 176.300 -0.029 0.000 1.264 525 M CA -0.857 54.429 55.300 -0.024 0.000 0.811 525 M CB 2.512 35.095 32.600 -0.028 0.000 1.756 525 M HN 0.226 nan 8.290 nan 0.000 0.464 526 S N 1.139 116.821 115.700 -0.030 0.000 2.571 526 S HA 0.704 5.174 4.470 0.001 0.000 0.284 526 S C -2.025 172.551 174.600 -0.040 0.000 1.128 526 S CA -0.668 57.512 58.200 -0.033 0.000 0.970 526 S CB 1.274 64.460 63.200 -0.023 0.000 1.039 526 S HN 0.546 nan 8.310 nan 0.000 0.485 527 L N 5.290 126.479 121.223 -0.055 0.000 2.305 527 L HA 0.807 5.147 4.340 0.001 0.000 0.284 527 L C -0.108 176.712 176.870 -0.083 0.000 1.013 527 L CA 0.210 55.009 54.840 -0.068 0.000 0.819 527 L CB 1.496 43.500 42.059 -0.092 0.000 1.227 527 L HN 0.769 nan 8.230 nan 0.000 0.417 528 S N 2.891 118.535 115.700 -0.094 0.000 2.751 528 S HA 0.492 4.963 4.470 0.001 0.000 0.310 528 S C 0.594 175.038 174.600 -0.260 0.000 1.128 528 S CA -0.128 57.963 58.200 -0.182 0.000 0.931 528 S CB 1.146 64.284 63.200 -0.104 0.000 1.177 528 S HN 0.682 nan 8.310 nan 0.000 0.530 529 E N 0.243 120.124 120.200 -0.532 0.000 2.427 529 E HA -0.142 4.208 4.350 0.001 0.000 0.196 529 E C 0.822 177.247 176.600 -0.293 0.000 1.028 529 E CA 0.924 57.010 56.400 -0.524 0.000 0.864 529 E CB -0.486 28.654 29.700 -0.934 0.000 0.813 529 E HN 0.778 nan 8.360 nan 0.000 0.514 530 H N 1.215 120.234 119.070 -0.084 0.000 2.399 530 H HA 0.461 5.018 4.556 0.001 0.000 0.300 530 H C 1.047 176.367 175.328 -0.013 0.000 1.048 530 H CA 1.139 57.177 56.048 -0.016 0.000 1.370 530 H CB 0.672 30.426 29.762 -0.013 0.000 1.428 530 H HN 0.330 nan 8.280 nan 0.000 0.534 531 A N 0.279 123.148 122.820 0.083 0.000 2.522 531 A HA 0.383 4.704 4.320 0.001 0.000 0.291 531 A C -1.949 175.637 177.584 0.003 0.000 1.039 531 A CA -0.726 51.334 52.037 0.039 0.000 0.643 531 A CB 0.627 19.658 19.000 0.052 0.000 1.310 531 A HN 0.076 nan 8.150 nan 0.000 0.436 532 L N 1.580 122.800 121.223 -0.005 0.000 2.295 532 L HA 0.834 5.174 4.340 0.001 0.000 0.285 532 L C 0.220 177.085 176.870 -0.008 0.000 1.035 532 L CA 0.716 55.544 54.840 -0.020 0.000 0.806 532 L CB 1.360 43.404 42.059 -0.026 0.000 1.214 532 L HN 1.353 nan 8.230 nan 0.000 0.426 533 S N 1.077 116.771 115.700 -0.011 0.000 2.671 533 S HA 0.709 5.180 4.470 0.001 0.000 0.277 533 S C -0.311 174.283 174.600 -0.009 0.000 1.165 533 S CA -0.274 57.923 58.200 -0.006 0.000 0.822 533 S CB 0.945 64.144 63.200 -0.001 0.000 1.150 533 S HN 0.870 nan 8.310 nan 0.000 0.479 534 T N -0.486 114.064 114.554 -0.006 0.000 2.856 534 T HA 0.570 4.921 4.350 0.001 0.000 0.306 534 T C 0.744 175.438 174.700 -0.009 0.000 1.062 534 T CA -0.164 61.932 62.100 -0.007 0.000 1.083 534 T CB -0.163 68.702 68.868 -0.004 0.000 0.984 534 T HN 1.588 nan 8.240 nan 0.000 0.542 535 A N 2.626 125.439 122.820 -0.011 0.000 2.591 535 A HA 0.378 4.698 4.320 0.001 0.000 0.244 535 A C 1.087 178.665 177.584 -0.010 0.000 1.031 535 A CA -0.214 51.816 52.037 -0.012 0.000 0.767 535 A CB -1.111 17.882 19.000 -0.012 0.000 0.942 535 A HN 1.777 nan 8.150 nan 0.000 0.514 536 V N 2.826 122.734 119.914 -0.010 0.000 2.953 536 V HA 0.212 4.333 4.120 0.001 0.000 0.304 536 V C 1.042 177.131 176.094 -0.007 0.000 1.138 536 V CA -0.301 61.994 62.300 -0.008 0.000 1.266 536 V CB -0.561 31.258 31.823 -0.008 0.000 0.923 536 V HN 0.698 nan 8.190 nan 0.000 0.505 542 G N -0.521 108.274 108.800 -0.009 0.000 2.401 542 G HA2 0.200 4.160 3.960 0.001 0.000 0.283 542 G HA3 0.200 4.160 3.960 0.001 0.000 0.283 542 G C 0.023 174.917 174.900 -0.010 0.000 1.117 542 G CA 0.463 45.556 45.100 -0.010 0.000 1.051 542 G HN 1.577 nan 8.290 nan 0.000 0.510 543 C N -0.765 118.531 119.300 -0.008 0.000 3.173 543 C HA 0.915 5.375 4.460 0.001 0.000 0.310 543 C C 0.715 175.702 174.990 -0.005 0.000 1.306 543 C CA -0.309 58.705 59.018 -0.006 0.000 1.426 543 C CB 1.282 29.019 27.740 -0.005 0.000 1.800 543 C HN 1.357 nan 8.230 nan 0.000 0.470 544 K N 0.461 120.859 120.400 -0.004 0.000 2.485 544 K HA 0.594 4.914 4.320 0.001 0.000 0.277 544 K C 0.276 176.875 176.600 -0.002 0.000 0.990 544 K CA 0.929 57.215 56.287 -0.002 0.000 0.994 544 K CB -0.436 32.064 32.500 0.000 0.000 0.906 544 K HN 1.850 nan 8.250 nan 0.000 0.488 545 V N 0.042 119.955 119.914 -0.002 0.000 5.494 545 V HA 0.569 4.689 4.120 0.001 0.000 0.112 545 V C 0.913 177.006 176.094 -0.001 0.000 1.167 545 V CA 0.642 62.941 62.300 -0.001 0.000 0.941 545 V CB -0.212 31.610 31.823 -0.002 0.000 1.211 545 V HN 1.257 nan 8.190 nan 0.000 0.673 546 G N 1.536 110.335 108.800 -0.002 0.000 2.519 546 G HA2 0.680 4.640 3.960 0.001 0.000 0.307 546 G HA3 0.680 4.640 3.960 0.001 0.000 0.307 546 G C -3.151 171.747 174.900 -0.003 0.000 1.266 546 G CA -1.066 44.032 45.100 -0.003 0.000 0.970 546 G HN 0.401 nan 8.290 nan 0.000 0.481 547 P HA 0.268 nan 4.420 nan 0.000 0.274 547 P C 0.682 177.980 177.300 -0.003 0.000 1.237 547 P CA 0.000 63.098 63.100 -0.003 0.000 0.793 547 P CB 1.362 33.059 31.700 -0.005 0.000 0.977 548 G N 1.112 109.911 108.800 -0.003 0.000 2.653 548 G HA2 0.210 4.171 3.960 0.001 0.000 0.265 548 G HA3 0.210 4.171 3.960 0.001 0.000 0.265 548 G C -0.314 174.585 174.900 -0.001 0.000 1.237 548 G CA -0.676 44.423 45.100 -0.003 0.000 0.946 548 G HN 0.614 nan 8.290 nan 0.000 0.522 549 R N -0.824 119.676 120.500 -0.001 0.000 2.390 549 R HA 0.348 4.688 4.340 0.001 0.000 0.291 549 R C -0.238 176.064 176.300 0.003 0.000 1.070 549 R CA -0.551 55.550 56.100 0.002 0.000 1.014 549 R CB 0.711 31.013 30.300 0.002 0.000 1.007 549 R HN 0.194 nan 8.270 nan 0.000 0.466 550 V N 5.705 125.622 119.914 0.006 0.000 2.637 550 V HA 0.063 4.184 4.120 0.001 0.000 0.296 550 V C -0.128 175.972 176.094 0.010 0.000 1.046 550 V CA -0.127 62.178 62.300 0.009 0.000 1.066 550 V CB 1.108 32.939 31.823 0.014 0.000 0.968 550 V HN 0.542 nan 8.190 nan 0.000 0.483 551 L N 8.020 129.248 121.223 0.009 0.000 2.276 551 L HA 0.476 4.816 4.340 0.001 0.000 0.286 551 L C -2.216 174.661 176.870 0.012 0.000 1.024 551 L CA -1.964 52.881 54.840 0.009 0.000 0.826 551 L CB 0.963 43.025 42.059 0.005 0.000 1.211 551 L HN 0.444 nan 8.230 nan 0.000 0.422 552 P HA 0.149 nan 4.420 nan 0.000 0.262 552 P C -0.603 176.706 177.300 0.016 0.000 1.182 552 P CA 0.049 63.160 63.100 0.018 0.000 0.761 552 P CB 0.359 32.072 31.700 0.022 0.000 0.795 553 T N 0.470 115.031 114.554 0.012 0.000 3.103 553 T HA 0.360 4.711 4.350 0.001 0.000 0.352 553 T C -2.403 172.295 174.700 -0.004 0.000 1.048 553 T CA -1.936 60.170 62.100 0.010 0.000 1.175 553 T CB 1.225 70.100 68.868 0.011 0.000 1.029 553 T HN 0.030 nan 8.240 nan 0.000 0.498 554 P HA 0.001 nan 4.420 nan 0.000 0.218 554 P C 0.884 178.163 177.300 -0.034 0.000 1.149 554 P CA 1.185 64.272 63.100 -0.022 0.000 0.817 554 P CB 0.187 31.894 31.700 0.012 0.000 0.785 555 T N -5.325 109.221 114.554 -0.014 0.000 2.887 555 T HA 0.318 4.668 4.350 0.001 0.000 0.292 555 T C 0.876 175.589 174.700 0.022 0.000 1.087 555 T CA -0.800 61.288 62.100 -0.020 0.000 1.009 555 T CB 1.653 70.507 68.868 -0.023 0.000 1.203 555 T HN -0.133 nan 8.240 nan 0.000 0.518 556 E N 0.260 120.491 120.200 0.053 0.000 2.077 556 E HA -0.150 4.200 4.350 0.001 0.000 0.193 556 E C 1.703 178.527 176.600 0.374 0.000 0.989 556 E CA 1.121 57.655 56.400 0.225 0.000 0.800 556 E CB -0.128 29.766 29.700 0.322 0.000 0.746 556 E HN 0.501 nan 8.360 nan 0.000 0.452 557 K N 1.074 121.552 120.400 0.129 0.000 2.113 557 K HA -0.157 4.163 4.320 0.001 0.000 0.208 557 K C 1.602 178.287 176.600 0.142 0.000 1.047 557 K CA 1.351 57.632 56.287 -0.010 0.000 0.928 557 K CB -0.187 32.109 32.500 -0.340 0.000 0.716 557 K HN 0.127 nan 8.250 nan 0.000 0.446 558 D N -0.131 120.323 120.400 0.090 0.000 2.144 558 D HA -0.115 4.525 4.640 0.001 0.000 0.199 558 D C 1.881 178.243 176.300 0.105 0.000 0.984 558 D CA 1.066 55.112 54.000 0.076 0.000 0.834 558 D CB -0.143 40.680 40.800 0.039 0.000 0.955 558 D HN -0.035 nan 8.370 nan 0.000 0.465 559 V N 0.856 120.846 119.914 0.126 0.000 2.295 559 V HA -0.241 3.879 4.120 0.001 0.000 0.246 559 V C 2.258 178.381 176.094 0.047 0.000 1.049 559 V CA 1.380 63.710 62.300 0.051 0.000 1.024 559 V CB -0.734 31.086 31.823 -0.005 0.000 0.648 559 V HN 0.032 nan 8.190 nan 0.000 0.447 560 F N 0.375 120.389 119.950 0.106 0.000 2.095 560 F HA -0.170 4.357 4.527 0.000 0.000 0.298 560 F C 2.670 178.519 175.800 0.082 0.000 1.104 560 F CA 2.213 60.285 58.000 0.121 0.000 1.232 560 F CB -0.504 38.640 39.000 0.241 0.000 0.987 560 F HN -0.027 nan 8.300 nan 0.000 0.475 561 R N 0.764 121.420 120.500 0.259 0.000 2.083 561 R HA -0.168 4.172 4.340 0.001 0.000 0.237 561 R C 2.052 178.405 176.300 0.089 0.000 1.137 561 R CA 1.552 57.739 56.100 0.145 0.000 0.951 561 R CB -0.593 29.765 30.300 0.097 0.000 0.851 561 R HN 0.313 nan 8.270 nan 0.000 0.434 562 L N 0.693 121.955 121.223 0.065 0.000 2.456 562 L HA -0.086 4.255 4.340 0.001 0.000 0.224 562 L C 1.715 178.596 176.870 0.019 0.000 1.148 562 L CA 0.563 55.422 54.840 0.033 0.000 0.825 562 L CB -0.029 42.042 42.059 0.019 0.000 0.937 562 L HN 0.303 nan 8.230 nan 0.000 0.450 563 L N -0.621 120.613 121.223 0.019 0.000 2.607 563 L HA 0.226 4.566 4.340 0.001 0.000 0.228 563 L C 1.359 178.246 176.870 0.028 0.000 1.123 563 L CA 0.173 55.009 54.840 -0.007 0.000 0.890 563 L CB -0.101 41.914 42.059 -0.072 0.000 1.103 563 L HN 0.375 nan 8.230 nan 0.000 0.468 564 G N 1.317 110.154 108.800 0.060 0.000 2.283 564 G HA2 -0.291 3.670 3.960 0.001 0.000 0.280 564 G HA3 -0.291 3.670 3.960 0.001 0.000 0.280 564 G C -0.019 174.942 174.900 0.101 0.000 1.029 564 G CA 0.227 45.370 45.100 0.072 0.000 0.840 564 G HN 0.272 nan 8.290 nan 0.000 0.505 565 L N -0.156 121.161 121.223 0.157 0.000 2.329 565 L HA 0.481 4.821 4.340 0.001 0.000 0.279 565 L C -1.925 175.135 176.870 0.317 0.000 1.014 565 L CA -2.457 52.518 54.840 0.225 0.000 0.814 565 L CB 1.945 44.149 42.059 0.241 0.000 1.257 565 L HN -0.137 nan 8.230 nan 0.000 0.424 566 P HA -0.024 nan 4.420 nan 0.000 0.268 566 P C -1.126 176.266 177.300 0.154 0.000 1.205 566 P CA -0.022 63.186 63.100 0.181 0.000 0.771 566 P CB 0.258 32.036 31.700 0.129 0.000 0.858 567 Y N 3.557 123.765 120.300 -0.153 0.000 2.411 567 Y HA 0.172 4.722 4.550 0.000 0.000 0.333 567 Y C 0.557 176.155 175.900 -0.503 0.000 1.186 567 Y CA 0.192 57.915 58.100 -0.627 0.000 1.381 567 Y CB 0.616 38.802 38.460 -0.458 0.000 1.273 567 Y HN 0.271 nan 8.280 nan 0.000 0.546 568 R N 4.700 124.319 120.500 -1.469 0.000 2.513 568 R HA 0.245 4.585 4.340 0.001 0.000 0.301 568 R C -0.732 174.947 176.300 -1.035 0.000 0.968 568 R CA -1.132 54.486 56.100 -0.803 0.000 0.872 568 R CB 1.643 31.758 30.300 -0.308 0.000 1.177 568 R HN 0.620 nan 8.270 nan 0.000 0.444 569 E N 2.589 122.459 120.200 -0.549 0.000 2.409 569 E HA 0.018 4.368 4.350 0.001 0.000 0.257 569 E C -1.590 174.805 176.600 -0.342 0.000 1.150 569 E CA -1.833 54.355 56.400 -0.354 0.000 0.942 569 E CB 0.431 30.049 29.700 -0.136 0.000 0.979 569 E HN 0.295 nan 8.360 nan 0.000 0.447 570 P HA -0.162 nan 4.420 nan 0.000 0.215 570 P C 0.877 178.044 177.300 -0.221 0.000 1.153 570 P CA 2.175 65.129 63.100 -0.243 0.000 0.853 570 P CB 0.113 31.728 31.700 -0.141 0.000 0.788 571 A N -0.292 122.438 122.820 -0.149 0.000 2.178 571 A HA -0.181 4.139 4.320 0.001 0.000 0.218 571 A C 1.641 179.175 177.584 -0.084 0.000 1.157 571 A CA 1.354 53.329 52.037 -0.103 0.000 0.689 571 A CB -0.988 17.968 19.000 -0.073 0.000 0.787 571 A HN 0.276 nan 8.150 nan 0.000 0.465 572 E N -0.926 119.199 120.200 -0.125 0.000 2.476 572 E HA 0.092 4.442 4.350 0.001 0.000 0.196 572 E C 0.624 177.182 176.600 -0.070 0.000 1.029 572 E CA -0.152 56.222 56.400 -0.044 0.000 0.896 572 E CB 0.284 29.958 29.700 -0.043 0.000 1.012 572 E HN 0.528 nan 8.360 nan 0.000 0.475 573 R N 0.510 120.809 120.500 -0.335 0.000 2.586 573 R HA 0.061 4.401 4.340 0.001 0.000 0.336 573 R C 0.647 176.726 176.300 -0.368 0.000 1.060 573 R CA -0.075 55.534 56.100 -0.819 0.000 1.079 573 R CB 0.258 29.642 30.300 -1.525 0.000 1.317 573 R HN -0.029 nan 8.270 nan 0.000 0.568 574 D N 0.473 120.880 120.400 0.013 0.000 2.389 574 D HA -0.127 4.513 4.640 0.001 0.000 0.221 574 D C 0.240 176.735 176.300 0.324 0.000 0.974 574 D CA 0.460 54.538 54.000 0.131 0.000 0.923 574 D CB 0.139 41.014 40.800 0.125 0.000 0.892 574 D HN 0.044 nan 8.370 nan 0.000 0.518 575 W N 0.000 121.362 121.300 0.104 0.000 2.388 575 W HA 0.000 4.660 4.660 0.000 0.000 0.303 575 W CA 0.000 57.439 57.345 0.156 0.000 1.226 575 W CB 0.000 29.608 29.460 0.246 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535