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 3hx0_1_F DATA FIRST_RESID 247 DATA SEQUENCE QKATNHNLHI TEKLEVLAKA YSVQGDKWRA AGYAKAINAL KSFHKPVTSY DATA SEQUENCE QEACSIPGIG KRMAEKIIEI LESGHLRKLD HISESVPVLE LFSNIWGAGT DATA SEQUENCE KTAQMWYQQG FRSLEDIRSQ ASLTTQQAIG LKHYSDFLER MPREEATEIE DATA SEQUENCE QTVQKAAQAF NSGLLCVACG SYRRGKATCG DVDVLITHPD GRSHRGIFSR DATA SEQUENCE LLDSLRQEGF LTDDLVSQEE NGQQQKYLGV CRLPGPGRRH RRLDIIVVPY DATA SEQUENCE SEFACALLYF TGSAAFNASM RALAKTKGMS LSEHALSTAV VRNTHGAKVG DATA SEQUENCE PGRVLPTPTE KDVFRLLGLP YREPAERDW 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 247 Q HA 0.000 nan 4.340 nan 0.000 0.214 247 Q C 0.000 175.931 176.000 -0.116 0.000 1.003 247 Q CA 0.000 55.679 55.803 -0.207 0.000 1.022 247 Q CB 0.000 28.208 28.738 -0.883 0.000 1.108 248 K N 1.545 121.866 120.400 -0.132 0.000 2.519 248 K HA 0.403 4.723 4.320 0.001 0.000 0.196 248 K C 0.896 177.470 176.600 -0.043 0.000 1.041 248 K CA 1.121 57.352 56.287 -0.092 0.000 0.954 248 K CB -0.550 31.887 32.500 -0.104 0.000 0.774 248 K HN 0.424 nan 8.250 nan 0.000 0.480 249 A N 0.495 123.306 122.820 -0.015 0.000 2.327 249 A HA 0.461 4.782 4.320 0.001 0.000 0.255 249 A C 0.632 178.191 177.584 -0.042 0.000 1.099 249 A CA 0.094 52.125 52.037 -0.010 0.000 0.801 249 A CB 0.095 19.113 19.000 0.031 0.000 1.062 249 A HN 0.356 nan 8.150 nan 0.000 0.496 250 T N 1.266 115.749 114.554 -0.118 0.000 2.907 250 T HA 0.188 4.539 4.350 0.001 0.000 0.298 250 T C 0.460 174.966 174.700 -0.323 0.000 1.017 250 T CA 0.021 62.007 62.100 -0.190 0.000 1.118 250 T CB 0.084 68.829 68.868 -0.204 0.000 0.948 250 T HN 0.658 nan 8.240 nan 0.000 0.531 251 N N 1.506 120.105 118.700 -0.168 0.000 2.405 251 N HA 0.017 4.758 4.740 0.001 0.000 0.260 251 N C 0.962 176.408 175.510 -0.106 0.000 1.152 251 N CA 0.056 53.046 53.050 -0.099 0.000 0.948 251 N CB 0.280 38.765 38.487 -0.003 0.000 1.111 251 N HN 0.542 nan 8.380 nan 0.000 0.485 252 H N 2.069 121.201 119.070 0.102 0.000 2.512 252 H HA 0.117 4.674 4.556 0.001 0.000 0.279 252 H C -0.018 175.418 175.328 0.181 0.000 0.999 252 H CA 0.599 56.719 56.048 0.120 0.000 1.283 252 H CB 0.441 30.266 29.762 0.105 0.000 1.421 252 H HN 0.583 nan 8.280 nan 0.000 0.554 253 N N 1.434 120.270 118.700 0.227 0.000 2.546 253 N HA -0.005 4.735 4.740 0.001 0.000 0.286 253 N C 1.403 176.910 175.510 -0.006 0.000 1.259 253 N CA -0.031 53.071 53.050 0.087 0.000 0.939 253 N CB 0.801 39.270 38.487 -0.029 0.000 1.243 253 N HN 0.150 nan 8.380 nan 0.000 0.511 254 L N 1.901 123.217 121.223 0.155 0.000 2.131 254 L HA -0.158 4.182 4.340 0.001 0.000 0.210 254 L C 2.329 179.258 176.870 0.099 0.000 1.092 254 L CA 1.846 56.747 54.840 0.102 0.000 0.759 254 L CB -0.502 41.625 42.059 0.113 0.000 0.903 254 L HN 0.387 nan 8.230 nan 0.000 0.435 255 H N -1.944 117.145 119.070 0.031 0.000 2.546 255 H HA 0.000 4.557 4.556 0.001 0.000 0.277 255 H C 1.909 177.250 175.328 0.022 0.000 1.004 255 H CA 1.412 57.477 56.048 0.028 0.000 1.231 255 H CB -0.366 29.415 29.762 0.032 0.000 1.382 255 H HN 0.446 nan 8.280 nan 0.000 0.580 256 I N 1.303 121.635 120.570 -0.396 0.000 2.834 256 I HA -0.140 4.031 4.170 0.001 0.000 0.239 256 I C 2.698 178.735 176.117 -0.133 0.000 1.073 256 I CA 1.092 62.220 61.300 -0.287 0.000 1.459 256 I CB -0.482 37.295 38.000 -0.372 0.000 1.288 256 I HN 0.239 nan 8.210 nan 0.000 0.455 257 T N -1.089 113.392 114.554 -0.121 0.000 2.760 257 T HA -0.296 4.055 4.350 0.001 0.000 0.269 257 T C 1.626 176.309 174.700 -0.029 0.000 1.047 257 T CA 1.873 63.934 62.100 -0.066 0.000 1.139 257 T CB -0.649 68.181 68.868 -0.062 0.000 0.855 257 T HN 0.353 nan 8.240 nan 0.000 0.471 258 E N 1.092 121.280 120.200 -0.021 0.000 2.130 258 E HA -0.201 4.150 4.350 0.001 0.000 0.196 258 E C 2.243 178.844 176.600 0.002 0.000 0.998 258 E CA 1.328 57.729 56.400 0.002 0.000 0.806 258 E CB -0.029 29.686 29.700 0.023 0.000 0.738 258 E HN 0.635 nan 8.360 nan 0.000 0.459 259 K N -0.294 120.104 120.400 -0.004 0.000 2.166 259 K HA 0.040 4.360 4.320 0.001 0.000 0.201 259 K C 2.234 178.841 176.600 0.012 0.000 1.052 259 K CA 0.327 56.613 56.287 -0.002 0.000 0.969 259 K CB 0.078 32.573 32.500 -0.009 0.000 0.761 259 K HN 0.119 nan 8.250 nan 0.000 0.459 260 L N 1.297 122.539 121.223 0.031 0.000 2.079 260 L HA -0.181 4.159 4.340 0.001 0.000 0.210 260 L C 2.181 179.125 176.870 0.123 0.000 1.081 260 L CA 1.307 56.220 54.840 0.123 0.000 0.752 260 L CB -0.349 41.768 42.059 0.097 0.000 0.896 260 L HN 0.250 nan 8.230 nan 0.000 0.433 261 E N -0.286 119.943 120.200 0.048 0.000 2.401 261 E HA -0.155 4.195 4.350 0.001 0.000 0.199 261 E C 2.075 178.660 176.600 -0.024 0.000 1.023 261 E CA 0.542 56.952 56.400 0.017 0.000 0.859 261 E CB 0.196 29.897 29.700 0.002 0.000 0.780 261 E HN 0.329 nan 8.360 nan 0.000 0.523 262 V N 0.490 120.386 119.914 -0.031 0.000 2.407 262 V HA -0.198 3.923 4.120 0.001 0.000 0.245 262 V C 2.128 178.137 176.094 -0.142 0.000 1.041 262 V CA 1.118 63.376 62.300 -0.070 0.000 1.040 262 V CB -0.222 31.566 31.823 -0.058 0.000 0.671 262 V HN 0.313 nan 8.190 nan 0.000 0.455 263 L N 0.013 121.140 121.223 -0.160 0.000 2.131 263 L HA -0.029 4.311 4.340 0.001 0.000 0.206 263 L C 2.753 179.345 176.870 -0.462 0.000 1.087 263 L CA 1.195 55.816 54.840 -0.366 0.000 0.767 263 L CB -0.715 41.179 42.059 -0.275 0.000 0.917 263 L HN 0.348 nan 8.230 nan 0.000 0.441 264 A N 0.890 123.524 122.820 -0.310 0.000 1.865 264 A HA -0.294 4.027 4.320 0.001 0.000 0.217 264 A C 2.612 180.110 177.584 -0.144 0.000 1.191 264 A CA 2.685 54.590 52.037 -0.221 0.000 0.623 264 A CB -0.802 18.175 19.000 -0.038 0.000 0.826 264 A HN 0.343 nan 8.150 nan 0.000 0.444 265 K N -0.646 119.680 120.400 -0.123 0.000 2.211 265 K HA 0.310 4.630 4.320 0.001 0.000 0.203 265 K C 2.283 178.801 176.600 -0.135 0.000 1.050 265 K CA 1.750 57.976 56.287 -0.101 0.000 0.945 265 K CB -1.230 31.225 32.500 -0.076 0.000 0.732 265 K HN 0.862 nan 8.250 nan 0.000 0.451 266 A N 0.193 122.883 122.820 -0.216 0.000 1.841 266 A HA 0.008 4.329 4.320 0.001 0.000 0.214 266 A C 2.344 179.780 177.584 -0.246 0.000 1.195 266 A CA 1.615 53.482 52.037 -0.282 0.000 0.611 266 A CB -0.683 18.053 19.000 -0.441 0.000 0.835 266 A HN 0.568 nan 8.150 nan 0.000 0.443 267 Y N 0.267 120.453 120.300 -0.190 0.000 2.145 267 Y HA -0.165 4.386 4.550 0.001 0.000 0.286 267 Y C 3.178 178.997 175.900 -0.135 0.000 1.145 267 Y CA 1.035 59.036 58.100 -0.165 0.000 1.148 267 Y CB -1.031 37.299 38.460 -0.217 0.000 0.981 267 Y HN 0.353 nan 8.280 nan 0.000 0.507 268 S N 0.145 115.854 115.700 0.016 0.000 2.389 268 S HA -0.243 4.228 4.470 0.001 0.000 0.229 268 S C 2.317 176.888 174.600 -0.048 0.000 1.048 268 S CA 2.588 60.767 58.200 -0.036 0.000 1.117 268 S CB -1.031 62.135 63.200 -0.058 0.000 1.020 268 S HN 0.361 nan 8.310 nan 0.000 0.430 269 V N 0.190 120.068 119.914 -0.060 0.000 2.568 269 V HA -0.174 3.947 4.120 0.001 0.000 0.253 269 V C 2.213 178.270 176.094 -0.062 0.000 1.072 269 V CA 2.172 64.432 62.300 -0.066 0.000 1.084 269 V CB -1.268 30.505 31.823 -0.084 0.000 0.676 269 V HN 0.582 nan 8.190 nan 0.000 0.469 270 Q N 0.925 120.697 119.800 -0.047 0.000 2.230 270 Q HA 0.220 4.560 4.340 0.001 0.000 0.202 270 Q C 1.992 177.982 176.000 -0.016 0.000 0.963 270 Q CA 1.224 57.010 55.803 -0.028 0.000 0.866 270 Q CB 0.055 28.797 28.738 0.007 0.000 0.931 270 Q HN 0.925 nan 8.270 nan 0.000 0.452 271 G N 0.616 109.404 108.800 -0.020 0.000 2.296 271 G HA2 -0.185 3.775 3.960 0.001 0.000 0.188 271 G HA3 -0.185 3.775 3.960 0.001 0.000 0.188 271 G C 0.009 174.889 174.900 -0.032 0.000 1.000 271 G CA -0.066 45.015 45.100 -0.033 0.000 0.672 271 G HN 0.279 nan 8.290 nan 0.000 0.483 272 D N 2.081 122.479 120.400 -0.004 0.000 2.736 272 D HA 0.401 5.041 4.640 0.001 0.000 0.228 272 D C 2.019 178.287 176.300 -0.054 0.000 1.077 272 D CA 1.161 55.153 54.000 -0.014 0.000 1.096 272 D CB -0.068 40.719 40.800 -0.022 0.000 1.138 272 D HN 0.692 nan 8.370 nan 0.000 0.461 273 K N 0.917 121.245 120.400 -0.120 0.000 2.071 273 K HA -0.240 4.081 4.320 0.001 0.000 0.217 273 K C 1.889 178.305 176.600 -0.306 0.000 1.054 273 K CA 1.891 58.010 56.287 -0.280 0.000 0.937 273 K CB -1.497 30.711 32.500 -0.487 0.000 0.719 273 K HN 0.531 nan 8.250 nan 0.000 0.454 274 W N -0.140 121.138 121.300 -0.037 0.000 2.418 274 W HA 0.078 4.738 4.660 0.001 0.000 0.292 274 W C 2.692 179.185 176.519 -0.044 0.000 1.213 274 W CA 0.947 58.270 57.345 -0.035 0.000 1.283 274 W CB 0.109 29.547 29.460 -0.037 0.000 1.119 274 W HN 0.334 nan 8.180 nan 0.000 0.542 275 R N 0.853 121.416 120.500 0.105 0.000 2.081 275 R HA -0.158 4.182 4.340 0.001 0.000 0.235 275 R C 2.219 178.540 176.300 0.035 0.000 1.131 275 R CA 1.759 57.846 56.100 -0.021 0.000 0.960 275 R CB -0.546 29.547 30.300 -0.346 0.000 0.856 275 R HN 0.133 nan 8.270 nan 0.000 0.436 276 A N 0.829 123.639 122.820 -0.016 0.000 1.877 276 A HA -0.106 4.215 4.320 0.001 0.000 0.216 276 A C 2.370 180.000 177.584 0.076 0.000 1.186 276 A CA 1.683 53.723 52.037 0.005 0.000 0.620 276 A CB -0.882 18.102 19.000 -0.028 0.000 0.822 276 A HN 0.529 nan 8.150 nan 0.000 0.443 277 A N -0.532 122.317 122.820 0.049 0.000 2.024 277 A HA 0.092 4.413 4.320 0.001 0.000 0.220 277 A C 2.310 179.975 177.584 0.135 0.000 1.164 277 A CA 1.943 54.022 52.037 0.069 0.000 0.643 277 A CB -1.263 17.772 19.000 0.058 0.000 0.806 277 A HN 0.718 nan 8.150 nan 0.000 0.451 278 G N -1.413 107.498 108.800 0.185 0.000 2.414 278 G HA2 -0.190 3.771 3.960 0.001 0.000 0.215 278 G HA3 -0.190 3.771 3.960 0.001 0.000 0.215 278 G C 1.416 176.395 174.900 0.131 0.000 1.188 278 G CA 1.133 46.324 45.100 0.151 0.000 0.783 278 G HN 0.492 nan 8.290 nan 0.000 0.537 279 Y N 1.583 121.881 120.300 -0.004 0.000 2.165 279 Y HA -0.054 4.497 4.550 0.001 0.000 0.286 279 Y C 3.191 179.060 175.900 -0.052 0.000 1.155 279 Y CA 0.623 58.714 58.100 -0.016 0.000 1.164 279 Y CB -0.817 37.658 38.460 0.025 0.000 0.978 279 Y HN 0.271 nan 8.280 nan 0.000 0.513 280 A N 0.255 123.151 122.820 0.127 0.000 1.869 280 A HA -0.364 3.957 4.320 0.001 0.000 0.218 280 A C 2.304 179.840 177.584 -0.079 0.000 1.203 280 A CA 2.539 54.583 52.037 0.012 0.000 0.638 280 A CB -0.899 18.108 19.000 0.013 0.000 0.831 280 A HN 0.469 nan 8.150 nan 0.000 0.450 281 K N -0.631 119.732 120.400 -0.062 0.000 2.097 281 K HA -0.052 4.269 4.320 0.001 0.000 0.206 281 K C 2.164 178.662 176.600 -0.170 0.000 1.049 281 K CA 1.247 57.460 56.287 -0.123 0.000 0.933 281 K CB -0.357 32.108 32.500 -0.057 0.000 0.717 281 K HN 0.392 nan 8.250 nan 0.000 0.442 282 A N 1.565 124.301 122.820 -0.140 0.000 1.865 282 A HA -0.168 4.152 4.320 0.001 0.000 0.217 282 A C 2.096 179.564 177.584 -0.193 0.000 1.191 282 A CA 1.724 53.653 52.037 -0.180 0.000 0.623 282 A CB -0.689 18.181 19.000 -0.218 0.000 0.826 282 A HN 0.358 nan 8.150 nan 0.000 0.444 283 I N 0.130 120.602 120.570 -0.164 0.000 2.163 283 I HA -0.313 3.857 4.170 0.001 0.000 0.243 283 I C 2.192 178.154 176.117 -0.258 0.000 1.085 283 I CA 1.468 62.668 61.300 -0.166 0.000 1.347 283 I CB -0.592 37.342 38.000 -0.109 0.000 1.044 283 I HN 0.374 nan 8.210 nan 0.000 0.408 284 N N 1.128 119.585 118.700 -0.404 0.000 2.166 284 N HA -0.135 4.606 4.740 0.001 0.000 0.186 284 N C 1.946 177.160 175.510 -0.493 0.000 1.019 284 N CA 1.566 54.163 53.050 -0.755 0.000 0.856 284 N CB -0.284 37.445 38.487 -1.263 0.000 0.993 284 N HN 0.365 nan 8.380 nan 0.000 0.426 285 A N 1.422 124.056 122.820 -0.310 0.000 1.940 285 A HA -0.106 4.214 4.320 0.001 0.000 0.219 285 A C 2.374 179.904 177.584 -0.090 0.000 1.176 285 A CA 1.052 52.996 52.037 -0.154 0.000 0.631 285 A CB -0.602 18.298 19.000 -0.167 0.000 0.814 285 A HN 0.196 nan 8.150 nan 0.000 0.446 286 L N -1.132 120.011 121.223 -0.133 0.000 2.049 286 L HA -0.105 4.235 4.340 0.001 0.000 0.203 286 L C 2.382 179.282 176.870 0.050 0.000 1.074 286 L CA 1.466 56.267 54.840 -0.064 0.000 0.749 286 L CB -0.486 41.504 42.059 -0.115 0.000 0.907 286 L HN 0.248 nan 8.230 nan 0.000 0.439 287 K N 0.310 120.697 120.400 -0.022 0.000 2.362 287 K HA -0.136 4.184 4.320 0.001 0.000 0.202 287 K C 1.870 178.576 176.600 0.177 0.000 1.045 287 K CA 1.367 57.679 56.287 0.041 0.000 0.936 287 K CB -0.238 32.242 32.500 -0.033 0.000 0.747 287 K HN 0.439 nan 8.250 nan 0.000 0.467 288 S N 0.347 116.184 115.700 0.228 0.000 2.539 288 S HA 0.110 4.581 4.470 0.001 0.000 0.221 288 S C 0.166 174.959 174.600 0.322 0.000 0.987 288 S CA -0.549 57.863 58.200 0.354 0.000 0.929 288 S CB 0.119 63.639 63.200 0.533 0.000 0.832 288 S HN 0.082 nan 8.310 nan 0.000 0.492 289 F N 3.679 123.683 119.950 0.091 0.000 2.472 289 F HA 0.313 4.840 4.527 0.001 0.000 0.364 289 F C 1.648 177.493 175.800 0.076 0.000 1.090 289 F CA -1.045 56.963 58.000 0.015 0.000 1.188 289 F CB 0.611 39.567 39.000 -0.074 0.000 1.105 289 F HN 0.410 nan 8.300 nan 0.000 0.536 290 H N 2.649 121.574 119.070 -0.242 0.000 2.518 290 H HA -0.061 4.495 4.556 0.001 0.000 0.294 290 H C -0.140 175.043 175.328 -0.242 0.000 1.083 290 H CA 1.575 57.533 56.048 -0.149 0.000 1.264 290 H CB -0.367 29.247 29.762 -0.247 0.000 1.370 290 H HN 0.502 nan 8.280 nan 0.000 0.560 291 K N -1.137 118.845 120.400 -0.695 0.000 2.469 291 K HA 0.522 4.842 4.320 0.001 0.000 0.268 291 K C -3.265 173.311 176.600 -0.041 0.000 1.027 291 K CA -2.450 53.570 56.287 -0.446 0.000 0.893 291 K CB 2.016 34.309 32.500 -0.345 0.000 1.460 291 K HN -0.134 nan 8.250 nan 0.000 0.449 292 P HA 0.162 nan 4.420 nan 0.000 0.285 292 P C -0.162 177.249 177.300 0.186 0.000 1.259 292 P CA -0.410 62.802 63.100 0.187 0.000 0.794 292 P CB 1.130 32.934 31.700 0.172 0.000 0.940 293 V N 2.395 122.408 119.914 0.164 0.000 2.479 293 V HA 0.388 4.509 4.120 0.001 0.000 0.281 293 V C 1.588 177.734 176.094 0.087 0.000 1.031 293 V CA 1.362 63.708 62.300 0.077 0.000 1.038 293 V CB -0.594 31.190 31.823 -0.065 0.000 0.981 293 V HN 0.773 nan 8.190 nan 0.000 0.478 294 T N 2.181 116.782 114.554 0.078 0.000 2.978 294 T HA 0.484 4.835 4.350 0.001 0.000 0.248 294 T C 0.952 175.691 174.700 0.065 0.000 1.018 294 T CA 0.895 63.040 62.100 0.076 0.000 1.026 294 T CB 0.048 68.957 68.868 0.068 0.000 1.032 294 T HN 1.330 nan 8.240 nan 0.000 0.485 295 S N -1.251 114.482 115.700 0.054 0.000 2.600 295 S HA 0.547 5.018 4.470 0.001 0.000 0.300 295 S C 0.628 175.268 174.600 0.066 0.000 1.087 295 S CA -0.704 57.539 58.200 0.071 0.000 0.965 295 S CB 1.294 64.536 63.200 0.070 0.000 1.089 295 S HN 0.248 nan 8.310 nan 0.000 0.496 296 Y N 1.413 121.704 120.300 -0.014 0.000 2.097 296 Y HA -0.193 4.358 4.550 0.001 0.000 0.282 296 Y C 2.736 178.616 175.900 -0.034 0.000 1.152 296 Y CA 2.466 60.549 58.100 -0.028 0.000 1.136 296 Y CB -0.380 38.067 38.460 -0.021 0.000 0.975 296 Y HN 0.912 nan 8.280 nan 0.000 0.498 297 Q N 0.140 120.012 119.800 0.121 0.000 2.197 297 Q HA -0.316 4.024 4.340 0.001 0.000 0.207 297 Q C 2.237 178.190 176.000 -0.079 0.000 0.984 297 Q CA 2.169 57.990 55.803 0.029 0.000 0.869 297 Q CB -0.258 28.529 28.738 0.081 0.000 0.906 297 Q HN 0.746 nan 8.270 nan 0.000 0.426 298 E N -0.756 119.404 120.200 -0.066 0.000 2.107 298 E HA -0.136 4.214 4.350 0.001 0.000 0.191 298 E C 1.730 178.201 176.600 -0.215 0.000 0.982 298 E CA 0.819 57.168 56.400 -0.085 0.000 0.809 298 E CB -0.132 29.557 29.700 -0.017 0.000 0.756 298 E HN 0.453 nan 8.360 nan 0.000 0.459 299 A N 0.030 122.689 122.820 -0.268 0.000 2.070 299 A HA -0.142 4.178 4.320 0.001 0.000 0.220 299 A C 2.120 179.480 177.584 -0.373 0.000 1.159 299 A CA 1.132 52.961 52.037 -0.346 0.000 0.656 299 A CB -0.465 18.329 19.000 -0.344 0.000 0.800 299 A HN 0.490 nan 8.150 nan 0.000 0.453 300 C N -0.269 118.806 119.300 -0.375 0.000 2.696 300 C HA 0.115 4.575 4.460 0.001 0.000 0.264 300 C C 2.745 177.622 174.990 -0.189 0.000 1.288 300 C CA 0.546 59.381 59.018 -0.305 0.000 1.717 300 C CB -0.961 26.585 27.740 -0.323 0.000 1.893 300 C HN 0.766 nan 8.230 nan 0.000 0.577 301 S N 0.044 115.641 115.700 -0.172 0.000 2.558 301 S HA 0.253 4.723 4.470 0.001 0.000 0.217 301 S C 0.292 174.827 174.600 -0.109 0.000 0.975 301 S CA 0.282 58.422 58.200 -0.099 0.000 0.912 301 S CB -0.409 62.765 63.200 -0.043 0.000 0.776 301 S HN 0.586 nan 8.310 nan 0.000 0.526 302 I N 4.040 124.489 120.570 -0.203 0.000 2.315 302 I HA 0.315 4.486 4.170 0.001 0.000 0.291 302 I C -2.373 173.658 176.117 -0.143 0.000 1.006 302 I CA -2.706 58.469 61.300 -0.209 0.000 1.265 302 I CB 1.284 39.036 38.000 -0.413 0.000 1.387 302 I HN -0.031 nan 8.210 nan 0.000 0.475 303 P HA 0.067 nan 4.420 nan 0.000 0.260 303 P C 0.677 177.934 177.300 -0.073 0.000 1.207 303 P CA 0.595 63.661 63.100 -0.056 0.000 0.780 303 P CB 0.730 32.422 31.700 -0.012 0.000 0.789 304 G N 3.041 111.785 108.800 -0.093 0.000 2.485 304 G HA2 -0.096 3.865 3.960 0.001 0.000 0.181 304 G HA3 -0.096 3.865 3.960 0.001 0.000 0.181 304 G C -0.192 174.623 174.900 -0.140 0.000 0.999 304 G CA -0.476 44.562 45.100 -0.103 0.000 0.721 304 G HN 0.467 nan 8.290 nan 0.000 0.486 305 I N 1.259 121.731 120.570 -0.163 0.000 2.465 305 I HA 0.687 4.857 4.170 0.001 0.000 0.291 305 I C 0.580 176.589 176.117 -0.179 0.000 1.014 305 I CA -0.718 60.465 61.300 -0.196 0.000 1.093 305 I CB 2.074 39.927 38.000 -0.246 0.000 1.267 305 I HN 0.161 nan 8.210 nan 0.000 0.431 306 G N 2.224 110.923 108.800 -0.167 0.000 2.714 306 G HA2 0.517 4.478 3.960 0.001 0.000 0.292 306 G HA3 0.517 4.478 3.960 0.001 0.000 0.292 306 G C 0.575 175.402 174.900 -0.123 0.000 1.308 306 G CA 0.070 45.091 45.100 -0.132 0.000 0.964 306 G HN 0.653 nan 8.290 nan 0.000 0.484 307 K N -0.050 120.317 120.400 -0.056 0.000 2.090 307 K HA -0.247 4.074 4.320 0.001 0.000 0.218 307 K C 2.324 178.959 176.600 0.057 0.000 1.055 307 K CA 2.487 58.808 56.287 0.058 0.000 0.941 307 K CB -1.004 31.555 32.500 0.099 0.000 0.722 307 K HN 0.605 nan 8.250 nan 0.000 0.458 308 R N -1.422 119.080 120.500 0.002 0.000 2.094 308 R HA -0.095 4.245 4.340 0.001 0.000 0.239 308 R C 2.654 178.930 176.300 -0.041 0.000 1.137 308 R CA 1.930 58.027 56.100 -0.006 0.000 0.943 308 R CB -0.362 29.923 30.300 -0.025 0.000 0.850 308 R HN 0.522 nan 8.270 nan 0.000 0.433 309 M N 0.301 119.829 119.600 -0.120 0.000 2.099 309 M HA -0.047 4.433 4.480 0.001 0.000 0.262 309 M C 2.120 178.338 176.300 -0.137 0.000 1.067 309 M CA 1.782 56.969 55.300 -0.189 0.000 1.124 309 M CB -0.356 32.082 32.600 -0.269 0.000 1.353 309 M HN 0.178 nan 8.290 nan 0.000 0.410 310 A N -0.556 122.171 122.820 -0.155 0.000 1.940 310 A HA -0.220 4.101 4.320 0.001 0.000 0.219 310 A C 2.046 179.684 177.584 0.089 0.000 1.176 310 A CA 2.040 53.957 52.037 -0.200 0.000 0.631 310 A CB -0.968 17.648 19.000 -0.641 0.000 0.814 310 A HN 0.667 nan 8.150 nan 0.000 0.446 311 E N -0.468 119.861 120.200 0.215 0.000 2.333 311 E HA -0.158 4.193 4.350 0.001 0.000 0.198 311 E C 1.759 178.415 176.600 0.093 0.000 1.007 311 E CA 1.026 57.553 56.400 0.213 0.000 0.845 311 E CB -0.017 29.763 29.700 0.133 0.000 0.766 311 E HN 0.596 nan 8.360 nan 0.000 0.507 312 K N -0.052 120.371 120.400 0.038 0.000 2.242 312 K HA 0.068 4.388 4.320 0.001 0.000 0.200 312 K C 2.070 178.667 176.600 -0.005 0.000 1.050 312 K CA 0.336 56.628 56.287 0.009 0.000 0.981 312 K CB 0.241 32.734 32.500 -0.012 0.000 0.795 312 K HN 0.130 nan 8.250 nan 0.000 0.477 313 I N 1.530 122.087 120.570 -0.022 0.000 2.202 313 I HA -0.265 3.906 4.170 0.001 0.000 0.242 313 I C 2.214 178.339 176.117 0.013 0.000 1.091 313 I CA 0.949 62.226 61.300 -0.039 0.000 1.368 313 I CB -0.243 37.704 38.000 -0.088 0.000 1.058 313 I HN 0.056 nan 8.210 nan 0.000 0.410 314 I N 0.847 121.458 120.570 0.068 0.000 2.179 314 I HA -0.301 3.870 4.170 0.001 0.000 0.242 314 I C 2.548 178.700 176.117 0.059 0.000 1.088 314 I CA 1.633 62.987 61.300 0.090 0.000 1.357 314 I CB -1.239 36.851 38.000 0.149 0.000 1.051 314 I HN 0.396 nan 8.210 nan 0.000 0.409 315 E N 0.865 121.093 120.200 0.046 0.000 2.209 315 E HA -0.209 4.142 4.350 0.001 0.000 0.196 315 E C 2.277 178.895 176.600 0.031 0.000 0.993 315 E CA 1.010 57.429 56.400 0.031 0.000 0.819 315 E CB 0.069 29.779 29.700 0.016 0.000 0.745 315 E HN 0.495 nan 8.360 nan 0.000 0.477 316 I N 0.134 120.720 120.570 0.027 0.000 2.585 316 I HA -0.165 4.006 4.170 0.001 0.000 0.254 316 I C 2.157 178.320 176.117 0.077 0.000 1.129 316 I CA 0.297 61.619 61.300 0.036 0.000 1.455 316 I CB 0.008 38.010 38.000 0.004 0.000 1.111 316 I HN 0.168 nan 8.210 nan 0.000 0.433 317 L N 0.434 121.704 121.223 0.078 0.000 2.056 317 L HA -0.160 4.180 4.340 0.001 0.000 0.207 317 L C 2.245 179.168 176.870 0.088 0.000 1.078 317 L CA 1.536 56.444 54.840 0.113 0.000 0.749 317 L CB -0.401 41.720 42.059 0.103 0.000 0.901 317 L HN 0.258 nan 8.230 nan 0.000 0.433 318 E N -1.061 119.180 120.200 0.068 0.000 2.250 318 E HA -0.029 4.321 4.350 0.001 0.000 0.192 318 E C 1.884 178.517 176.600 0.054 0.000 0.986 318 E CA 0.744 57.177 56.400 0.054 0.000 0.849 318 E CB 0.302 30.028 29.700 0.044 0.000 0.797 318 E HN 0.280 nan 8.360 nan 0.000 0.482 319 S N -1.034 114.704 115.700 0.064 0.000 2.520 319 S HA 0.181 4.651 4.470 0.001 0.000 0.219 319 S C 1.393 176.052 174.600 0.098 0.000 1.028 319 S CA 0.356 58.602 58.200 0.076 0.000 0.921 319 S CB 1.253 64.503 63.200 0.083 0.000 0.844 319 S HN 0.424 nan 8.310 nan 0.000 0.495 320 G N 1.607 110.467 108.800 0.099 0.000 2.175 320 G HA2 -0.286 3.675 3.960 0.001 0.000 0.265 320 G HA3 -0.286 3.675 3.960 0.001 0.000 0.265 320 G C -0.022 174.971 174.900 0.156 0.000 0.979 320 G CA 1.099 46.266 45.100 0.111 0.000 0.663 320 G HN 0.692 nan 8.290 nan 0.000 0.533 321 H N -1.605 117.478 119.070 0.022 0.000 2.980 321 H HA 0.739 5.295 4.556 0.001 0.000 0.367 321 H C -1.247 174.084 175.328 0.004 0.000 1.206 321 H CA -1.105 54.947 56.048 0.008 0.000 1.126 321 H CB 1.593 31.354 29.762 -0.000 0.000 1.838 321 H HN 0.408 nan 8.280 nan 0.000 0.552 322 L N 3.653 124.457 121.223 -0.699 0.000 2.325 322 L HA 0.564 4.905 4.340 0.001 0.000 0.281 322 L C 1.275 177.776 176.870 -0.615 0.000 1.004 322 L CA 0.174 54.730 54.840 -0.473 0.000 0.823 322 L CB 0.859 42.777 42.059 -0.236 0.000 1.236 322 L HN 0.927 nan 8.230 nan 0.000 0.415 323 R N 4.060 124.366 120.500 -0.323 0.000 2.073 323 R HA -0.068 4.272 4.340 0.001 0.000 0.234 323 R C 2.048 178.218 176.300 -0.217 0.000 1.134 323 R CA 2.268 58.236 56.100 -0.220 0.000 0.952 323 R CB -1.753 28.521 30.300 -0.044 0.000 0.850 323 R HN 0.816 nan 8.270 nan 0.000 0.433 324 K N 1.196 121.539 120.400 -0.094 0.000 2.052 324 K HA -0.088 4.233 4.320 0.001 0.000 0.215 324 K C 2.433 178.969 176.600 -0.107 0.000 1.053 324 K CA 1.902 58.174 56.287 -0.025 0.000 0.934 324 K CB -1.284 31.224 32.500 0.013 0.000 0.717 324 K HN 0.533 nan 8.250 nan 0.000 0.450 325 L N 0.846 121.977 121.223 -0.154 0.000 2.089 325 L HA -0.254 4.086 4.340 0.001 0.000 0.213 325 L C 2.239 179.015 176.870 -0.156 0.000 1.079 325 L CA 1.657 56.409 54.840 -0.147 0.000 0.758 325 L CB -0.654 41.321 42.059 -0.141 0.000 0.891 325 L HN 0.493 nan 8.230 nan 0.000 0.433 326 D N -1.215 119.031 120.400 -0.256 0.000 2.310 326 D HA -0.120 4.521 4.640 0.001 0.000 0.212 326 D C 1.023 177.125 176.300 -0.331 0.000 0.965 326 D CA 1.087 54.906 54.000 -0.302 0.000 0.879 326 D CB -0.076 40.481 40.800 -0.405 0.000 0.921 326 D HN 0.491 nan 8.370 nan 0.000 0.510 327 H N -0.044 119.015 119.070 -0.018 0.000 2.507 327 H HA 0.330 4.887 4.556 0.001 0.000 0.281 327 H C 0.202 175.508 175.328 -0.038 0.000 1.160 327 H CA -0.254 55.784 56.048 -0.017 0.000 0.981 327 H CB 0.016 29.774 29.762 -0.007 0.000 1.665 327 H HN 0.083 nan 8.280 nan 0.000 0.554 328 I N 1.429 122.005 120.570 0.011 0.000 2.304 328 I HA 0.019 4.189 4.170 0.001 0.000 0.291 328 I C 0.855 176.957 176.117 -0.026 0.000 1.018 328 I CA -0.435 60.838 61.300 -0.044 0.000 1.260 328 I CB 1.072 39.012 38.000 -0.100 0.000 1.390 328 I HN 0.103 nan 8.210 nan 0.000 0.475 329 S N 4.973 120.661 115.700 -0.021 0.000 2.711 329 S HA -0.134 4.336 4.470 0.001 0.000 0.320 329 S C 1.574 176.164 174.600 -0.016 0.000 1.240 329 S CA 0.184 58.380 58.200 -0.005 0.000 1.034 329 S CB 0.299 63.494 63.200 -0.008 0.000 0.741 329 S HN 0.792 nan 8.310 nan 0.000 0.496 330 E N 3.300 123.509 120.200 0.016 0.000 2.267 330 E HA -0.158 4.192 4.350 0.001 0.000 0.197 330 E C 1.813 178.417 176.600 0.008 0.000 0.998 330 E CA 1.417 57.829 56.400 0.020 0.000 0.830 330 E CB -0.360 29.371 29.700 0.052 0.000 0.751 330 E HN 0.746 nan 8.360 nan 0.000 0.491 331 S N 1.150 116.850 115.700 0.001 0.000 2.355 331 S HA -0.138 4.332 4.470 0.001 0.000 0.222 331 S C 2.167 176.569 174.600 -0.331 0.000 1.031 331 S CA 0.935 59.038 58.200 -0.162 0.000 0.993 331 S CB -0.794 62.321 63.200 -0.142 0.000 0.859 331 S HN 0.186 nan 8.310 nan 0.000 0.453 332 V N 3.740 123.525 119.914 -0.215 0.000 2.252 332 V HA -0.210 3.910 4.120 0.001 0.000 0.255 332 V C -0.118 175.850 176.094 -0.211 0.000 1.071 332 V CA 2.566 64.742 62.300 -0.207 0.000 1.050 332 V CB -2.172 29.556 31.823 -0.157 0.000 0.654 332 V HN 0.391 nan 8.190 nan 0.000 0.448 333 P HA -0.115 nan 4.420 nan 0.000 0.214 333 P C 1.924 179.098 177.300 -0.210 0.000 1.163 333 P CA 1.529 64.545 63.100 -0.140 0.000 0.883 333 P CB -0.135 31.511 31.700 -0.089 0.000 0.788 334 V N -0.664 119.071 119.914 -0.297 0.000 2.343 334 V HA -0.229 3.892 4.120 0.001 0.000 0.247 334 V C 2.465 178.071 176.094 -0.813 0.000 1.051 334 V CA 1.658 63.653 62.300 -0.509 0.000 1.036 334 V CB -1.330 30.260 31.823 -0.389 0.000 0.654 334 V HN 0.063 nan 8.190 nan 0.000 0.451 335 L N -0.224 120.606 121.223 -0.654 0.000 1.994 335 L HA -0.225 4.116 4.340 0.001 0.000 0.208 335 L C 2.619 179.363 176.870 -0.210 0.000 1.071 335 L CA 2.127 56.691 54.840 -0.459 0.000 0.745 335 L CB -0.666 41.165 42.059 -0.380 0.000 0.892 335 L HN 0.373 nan 8.230 nan 0.000 0.431 336 E N 0.284 120.379 120.200 -0.175 0.000 2.130 336 E HA -0.284 4.067 4.350 0.001 0.000 0.196 336 E C 2.141 178.759 176.600 0.031 0.000 0.998 336 E CA 1.219 57.583 56.400 -0.060 0.000 0.806 336 E CB -0.025 29.634 29.700 -0.070 0.000 0.738 336 E HN 0.280 nan 8.360 nan 0.000 0.459 337 L N 0.060 121.272 121.223 -0.017 0.000 1.994 337 L HA -0.124 4.217 4.340 0.001 0.000 0.208 337 L C 1.943 179.023 176.870 0.350 0.000 1.071 337 L CA 1.755 56.673 54.840 0.130 0.000 0.745 337 L CB -0.661 41.400 42.059 0.003 0.000 0.892 337 L HN 0.228 nan 8.230 nan 0.000 0.431 338 F N -0.797 119.252 119.950 0.164 0.000 2.171 338 F HA -0.223 4.304 4.527 0.001 0.000 0.300 338 F C 2.444 178.438 175.800 0.324 0.000 1.090 338 F CA 0.678 58.851 58.000 0.287 0.000 1.293 338 F CB -0.451 38.819 39.000 0.449 0.000 1.013 338 F HN 0.128 nan 8.300 nan 0.000 0.486 339 S N 0.007 115.940 115.700 0.388 0.000 2.399 339 S HA -0.153 4.317 4.470 0.001 0.000 0.231 339 S C 1.359 176.098 174.600 0.232 0.000 1.022 339 S CA 0.815 59.154 58.200 0.232 0.000 0.983 339 S CB -0.388 62.876 63.200 0.106 0.000 0.803 339 S HN 0.356 nan 8.310 nan 0.000 0.480 340 N N 1.292 120.174 118.700 0.303 0.000 2.609 340 N HA 0.057 4.798 4.740 0.001 0.000 0.190 340 N C -0.051 175.705 175.510 0.411 0.000 1.157 340 N CA 0.456 53.679 53.050 0.289 0.000 0.918 340 N CB -0.222 38.432 38.487 0.278 0.000 0.978 340 N HN 0.467 nan 8.380 nan 0.000 0.448 341 I N 0.562 121.414 120.570 0.470 0.000 2.312 341 I HA 0.065 4.235 4.170 0.001 0.000 0.291 341 I C 0.288 176.641 176.117 0.393 0.000 1.031 341 I CA -0.823 60.776 61.300 0.498 0.000 1.293 341 I CB 0.388 38.662 38.000 0.457 0.000 1.403 341 I HN 0.031 nan 8.210 nan 0.000 0.484 342 W N 6.998 128.457 121.300 0.265 0.000 2.385 342 W HA 0.211 4.871 4.660 0.001 0.000 0.336 342 W C 1.313 177.921 176.519 0.147 0.000 1.351 342 W CA 1.638 59.078 57.345 0.159 0.000 1.295 342 W CB 0.453 29.995 29.460 0.137 0.000 1.239 342 W HN 0.800 nan 8.180 nan 0.000 0.565 343 G N 3.226 111.963 108.800 -0.104 0.000 2.131 343 G HA2 0.029 3.989 3.960 0.001 0.000 0.223 343 G HA3 0.029 3.989 3.960 0.001 0.000 0.223 343 G C -0.395 174.519 174.900 0.022 0.000 0.990 343 G CA -0.282 44.824 45.100 0.011 0.000 0.671 343 G HN 1.338 nan 8.290 nan 0.000 0.521 344 A N -0.564 122.257 122.820 0.002 0.000 2.359 344 A HA 0.958 5.278 4.320 0.001 0.000 0.303 344 A C 0.429 177.980 177.584 -0.055 0.000 1.066 344 A CA 0.599 52.630 52.037 -0.009 0.000 0.730 344 A CB 1.552 20.668 19.000 0.193 0.000 1.211 344 A HN 1.723 nan 8.150 nan 0.000 0.439 345 G N -0.115 108.616 108.800 -0.115 0.000 3.016 345 G HA2 0.486 4.447 3.960 0.001 0.000 0.270 345 G HA3 0.486 4.447 3.960 0.001 0.000 0.270 345 G C 0.726 175.575 174.900 -0.085 0.000 1.352 345 G CA 0.436 45.478 45.100 -0.097 0.000 1.060 345 G HN 0.543 nan 8.290 nan 0.000 0.538 346 T N 0.657 115.168 114.554 -0.073 0.000 2.624 346 T HA -0.161 4.190 4.350 0.001 0.000 0.268 346 T C 2.411 177.067 174.700 -0.074 0.000 1.041 346 T CA 1.563 63.626 62.100 -0.062 0.000 1.159 346 T CB -0.143 68.686 68.868 -0.064 0.000 0.863 346 T HN 0.282 nan 8.240 nan 0.000 0.434 347 K N 0.665 121.007 120.400 -0.096 0.000 2.057 347 K HA -0.031 4.290 4.320 0.001 0.000 0.207 347 K C 2.542 179.036 176.600 -0.177 0.000 1.049 347 K CA 1.333 57.554 56.287 -0.110 0.000 0.931 347 K CB -0.930 31.508 32.500 -0.105 0.000 0.714 347 K HN 0.362 nan 8.250 nan 0.000 0.440 348 T N 1.077 115.472 114.554 -0.265 0.000 2.904 348 T HA -0.031 4.319 4.350 0.001 0.000 0.267 348 T C 1.909 176.264 174.700 -0.575 0.000 1.059 348 T CA 1.160 62.933 62.100 -0.546 0.000 1.137 348 T CB -0.071 68.398 68.868 -0.665 0.000 0.879 348 T HN 0.294 nan 8.240 nan 0.000 0.467 349 A N 1.087 123.805 122.820 -0.171 0.000 1.898 349 A HA -0.100 4.220 4.320 0.001 0.000 0.216 349 A C 2.259 179.986 177.584 0.239 0.000 1.181 349 A CA 1.423 53.590 52.037 0.217 0.000 0.620 349 A CB -0.615 18.504 19.000 0.198 0.000 0.819 349 A HN 0.474 nan 8.150 nan 0.000 0.442 350 Q N -1.122 118.716 119.800 0.063 0.000 2.020 350 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 350 Q C 2.189 178.266 176.000 0.129 0.000 0.982 350 Q CA 1.880 57.737 55.803 0.090 0.000 0.838 350 Q CB -0.209 28.539 28.738 0.017 0.000 0.899 350 Q HN 0.756 nan 8.270 nan 0.000 0.423 351 M N -0.654 118.943 119.600 -0.005 0.000 2.065 351 M HA -0.234 4.246 4.480 0.001 0.000 0.259 351 M C 1.425 177.759 176.300 0.057 0.000 1.069 351 M CA 1.724 56.999 55.300 -0.042 0.000 1.110 351 M CB -0.270 32.219 32.600 -0.186 0.000 1.328 351 M HN 0.354 nan 8.290 nan 0.000 0.405 352 W N -0.248 121.092 121.300 0.066 0.000 2.350 352 W HA -0.229 4.431 4.660 0.001 0.000 0.289 352 W C 2.296 178.867 176.519 0.087 0.000 1.215 352 W CA 1.141 58.486 57.345 0.001 0.000 1.236 352 W CB -1.526 28.015 29.460 0.135 0.000 1.130 352 W HN 0.438 nan 8.180 nan 0.000 0.541 353 Y N 0.930 121.461 120.300 0.384 0.000 2.200 353 Y HA -0.294 4.256 4.550 0.001 0.000 0.290 353 Y C 2.910 178.854 175.900 0.073 0.000 1.137 353 Y CA 1.849 60.110 58.100 0.268 0.000 1.163 353 Y CB -0.321 38.246 38.460 0.178 0.000 0.988 353 Y HN -0.188 nan 8.280 nan 0.000 0.518 354 Q N 0.756 120.602 119.800 0.077 0.000 2.124 354 Q HA -0.255 4.086 4.340 0.001 0.000 0.202 354 Q C 1.793 177.698 176.000 -0.158 0.000 0.977 354 Q CA 1.823 57.591 55.803 -0.059 0.000 0.850 354 Q CB -0.243 28.483 28.738 -0.021 0.000 0.901 354 Q HN 0.635 nan 8.270 nan 0.000 0.429 355 Q N -1.454 118.182 119.800 -0.273 0.000 2.500 355 Q HA -0.042 4.298 4.340 0.001 0.000 0.213 355 Q C 0.863 176.629 176.000 -0.389 0.000 0.974 355 Q CA 0.664 56.187 55.803 -0.467 0.000 0.918 355 Q CB 0.106 28.240 28.738 -1.007 0.000 0.980 355 Q HN 0.651 nan 8.270 nan 0.000 0.505 356 G N 0.011 108.666 108.800 -0.241 0.000 2.194 356 G HA2 -0.255 3.706 3.960 0.001 0.000 0.236 356 G HA3 -0.255 3.706 3.960 0.001 0.000 0.236 356 G C 0.083 175.089 174.900 0.177 0.000 0.987 356 G CA -0.470 44.590 45.100 -0.065 0.000 0.635 356 G HN 0.359 nan 8.290 nan 0.000 0.520 357 F N 0.487 120.510 119.950 0.122 0.000 2.602 357 F HA 0.372 4.899 4.527 0.001 0.000 0.367 357 F C 1.771 177.802 175.800 0.385 0.000 1.126 357 F CA -0.318 57.791 58.000 0.182 0.000 1.321 357 F CB 0.494 39.546 39.000 0.086 0.000 1.094 357 F HN -0.068 nan 8.300 nan 0.000 0.594 358 R N 0.487 121.304 120.500 0.528 0.000 2.582 358 R HA 0.106 4.446 4.340 0.001 0.000 0.285 358 R C -0.550 175.951 176.300 0.335 0.000 0.940 358 R CA 0.249 56.596 56.100 0.411 0.000 1.072 358 R CB 0.733 31.163 30.300 0.217 0.000 1.527 358 R HN 0.661 nan 8.270 nan 0.000 0.538 359 S N -1.239 114.663 115.700 0.337 0.000 2.579 359 S HA 0.371 4.841 4.470 0.001 0.000 0.272 359 S C 0.903 175.566 174.600 0.104 0.000 1.141 359 S CA -0.779 57.547 58.200 0.210 0.000 0.843 359 S CB 1.487 64.727 63.200 0.066 0.000 1.122 359 S HN -0.004 nan 8.310 nan 0.000 0.468 360 L N 0.518 121.752 121.223 0.019 0.000 2.263 360 L HA -0.136 4.205 4.340 0.001 0.000 0.216 360 L C 2.698 179.421 176.870 -0.244 0.000 1.111 360 L CA 1.767 56.491 54.840 -0.193 0.000 0.773 360 L CB -0.536 41.347 42.059 -0.294 0.000 0.906 360 L HN 0.860 nan 8.230 nan 0.000 0.439 361 E N 0.681 120.781 120.200 -0.166 0.000 2.031 361 E HA -0.216 4.135 4.350 0.001 0.000 0.193 361 E C 1.686 178.134 176.600 -0.254 0.000 0.994 361 E CA 1.683 57.979 56.400 -0.174 0.000 0.800 361 E CB -0.021 29.614 29.700 -0.109 0.000 0.752 361 E HN 0.372 nan 8.360 nan 0.000 0.447 362 D N 0.081 120.315 120.400 -0.276 0.000 2.097 362 D HA -0.145 4.495 4.640 0.001 0.000 0.195 362 D C 1.892 177.726 176.300 -0.778 0.000 0.989 362 D CA 0.868 54.596 54.000 -0.452 0.000 0.827 362 D CB -0.235 40.350 40.800 -0.358 0.000 0.966 362 D HN 0.235 nan 8.370 nan 0.000 0.456 363 I N 0.742 120.828 120.570 -0.806 0.000 2.335 363 I HA -0.190 3.980 4.170 0.001 0.000 0.251 363 I C 2.337 178.043 176.117 -0.685 0.000 1.129 363 I CA 0.884 61.582 61.300 -1.003 0.000 1.402 363 I CB -0.764 36.572 38.000 -1.107 0.000 1.069 363 I HN 0.067 nan 8.210 nan 0.000 0.424 364 R N 0.949 121.156 120.500 -0.488 0.000 2.115 364 R HA -0.097 4.244 4.340 0.001 0.000 0.226 364 R C 2.270 178.395 176.300 -0.291 0.000 1.100 364 R CA 1.705 57.604 56.100 -0.336 0.000 0.980 364 R CB 0.187 30.333 30.300 -0.256 0.000 0.875 364 R HN 0.463 nan 8.270 nan 0.000 0.445 365 S N -1.397 114.108 115.700 -0.325 0.000 2.497 365 S HA 0.091 4.562 4.470 0.001 0.000 0.218 365 S C 1.539 175.982 174.600 -0.263 0.000 1.023 365 S CA -0.296 57.753 58.200 -0.252 0.000 0.913 365 S CB 0.527 63.605 63.200 -0.203 0.000 0.800 365 S HN 0.337 nan 8.310 nan 0.000 0.505 366 Q N 0.701 120.250 119.800 -0.418 0.000 2.548 366 Q HA 0.483 4.823 4.340 0.001 0.000 0.230 366 Q C 0.853 176.733 176.000 -0.200 0.000 0.899 366 Q CA 0.330 55.939 55.803 -0.323 0.000 0.936 366 Q CB 0.201 28.707 28.738 -0.386 0.000 1.114 366 Q HN 0.566 nan 8.270 nan 0.000 0.606 367 A N 1.831 124.422 122.820 -0.382 0.000 2.507 367 A HA 0.159 4.479 4.320 0.001 0.000 0.235 367 A C 0.318 177.921 177.584 0.031 0.000 1.070 367 A CA 0.124 52.157 52.037 -0.008 0.000 0.768 367 A CB 0.167 19.018 19.000 -0.249 0.000 1.011 367 A HN 0.294 nan 8.150 nan 0.000 0.502 368 S N 2.113 117.923 115.700 0.183 0.000 2.642 368 S HA 0.503 4.974 4.470 0.001 0.000 0.309 368 S C -0.336 174.378 174.600 0.191 0.000 1.125 368 S CA -0.598 57.686 58.200 0.141 0.000 1.055 368 S CB -0.612 62.673 63.200 0.141 0.000 1.157 368 S HN 0.483 nan 8.310 nan 0.000 0.513 369 L N 3.619 124.919 121.223 0.128 0.000 2.326 369 L HA 0.402 4.742 4.340 0.001 0.000 0.278 369 L C 1.286 178.238 176.870 0.137 0.000 1.092 369 L CA -0.807 54.139 54.840 0.177 0.000 0.810 369 L CB 0.703 42.818 42.059 0.094 0.000 1.153 369 L HN 0.683 nan 8.230 nan 0.000 0.439 370 T N -2.097 112.554 114.554 0.162 0.000 2.802 370 T HA -0.047 4.304 4.350 0.001 0.000 0.305 370 T C 1.254 176.020 174.700 0.112 0.000 1.053 370 T CA 0.082 62.255 62.100 0.122 0.000 1.058 370 T CB 1.151 70.094 68.868 0.125 0.000 0.988 370 T HN 0.731 nan 8.240 nan 0.000 0.539 371 T N 0.216 114.823 114.554 0.088 0.000 2.699 371 T HA -0.215 4.136 4.350 0.001 0.000 0.268 371 T C 1.961 176.716 174.700 0.092 0.000 1.036 371 T CA 2.211 64.353 62.100 0.071 0.000 1.147 371 T CB -0.575 68.326 68.868 0.056 0.000 0.862 371 T HN 0.719 nan 8.240 nan 0.000 0.446 372 Q N 0.221 120.103 119.800 0.136 0.000 1.993 372 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 372 Q C 2.672 178.826 176.000 0.257 0.000 0.984 372 Q CA 1.862 57.784 55.803 0.198 0.000 0.837 372 Q CB -0.270 28.666 28.738 0.328 0.000 0.902 372 Q HN 0.661 nan 8.270 nan 0.000 0.423 373 Q N 0.264 120.230 119.800 0.276 0.000 2.197 373 Q HA -0.211 4.130 4.340 0.001 0.000 0.207 373 Q C 2.112 178.231 176.000 0.198 0.000 0.984 373 Q CA 1.307 57.288 55.803 0.296 0.000 0.869 373 Q CB -0.337 28.594 28.738 0.321 0.000 0.906 373 Q HN 0.395 nan 8.270 nan 0.000 0.426 374 A N 1.010 123.902 122.820 0.121 0.000 1.902 374 A HA -0.178 4.142 4.320 0.001 0.000 0.217 374 A C 2.045 179.632 177.584 0.004 0.000 1.181 374 A CA 1.244 53.302 52.037 0.036 0.000 0.623 374 A CB -0.560 18.448 19.000 0.014 0.000 0.818 374 A HN 0.314 nan 8.150 nan 0.000 0.443 375 I N -0.551 120.041 120.570 0.036 0.000 2.286 375 I HA -0.147 4.023 4.170 0.001 0.000 0.245 375 I C 2.717 178.885 176.117 0.084 0.000 1.104 375 I CA 1.024 62.319 61.300 -0.008 0.000 1.397 375 I CB -0.718 37.301 38.000 0.031 0.000 1.072 375 I HN 0.392 nan 8.210 nan 0.000 0.417 376 G N 1.173 110.139 108.800 0.276 0.000 2.442 376 G HA2 -0.261 3.699 3.960 0.001 0.000 0.219 376 G HA3 -0.261 3.699 3.960 0.001 0.000 0.219 376 G C 1.660 176.766 174.900 0.345 0.000 1.141 376 G CA 0.609 46.010 45.100 0.503 0.000 0.763 376 G HN 0.250 nan 8.290 nan 0.000 0.554 377 L N 0.481 121.819 121.223 0.192 0.000 2.109 377 L HA 0.208 4.549 4.340 0.001 0.000 0.207 377 L C 2.620 179.481 176.870 -0.015 0.000 1.086 377 L CA 2.120 57.023 54.840 0.106 0.000 0.760 377 L CB -0.494 41.554 42.059 -0.018 0.000 0.910 377 L HN 0.228 nan 8.230 nan 0.000 0.437 378 K N -1.130 119.174 120.400 -0.161 0.000 2.009 378 K HA -0.201 4.119 4.320 0.001 0.000 0.210 378 K C 0.979 177.320 176.600 -0.432 0.000 1.049 378 K CA 1.640 57.714 56.287 -0.355 0.000 0.929 378 K CB -0.166 31.992 32.500 -0.571 0.000 0.714 378 K HN 0.465 nan 8.250 nan 0.000 0.440 379 H N -0.471 118.382 119.070 -0.361 0.000 2.605 379 H HA -0.014 4.542 4.556 0.001 0.000 0.308 379 H C 0.636 175.619 175.328 -0.575 0.000 1.080 379 H CA -0.110 55.527 56.048 -0.684 0.000 1.119 379 H CB -0.304 28.625 29.762 -1.388 0.000 1.479 379 H HN 0.328 nan 8.280 nan 0.000 0.537 380 Y N 1.943 122.129 120.300 -0.189 0.000 2.069 380 Y HA -0.354 4.197 4.550 0.001 0.000 0.278 380 Y C 2.261 178.168 175.900 0.011 0.000 1.175 380 Y CA 2.059 60.151 58.100 -0.014 0.000 1.134 380 Y CB -0.051 38.415 38.460 0.011 0.000 0.965 380 Y HN 0.119 nan 8.280 nan 0.000 0.498 381 S N 0.132 115.841 115.700 0.014 0.000 2.343 381 S HA -0.215 4.256 4.470 0.001 0.000 0.219 381 S C 1.635 176.197 174.600 -0.063 0.000 1.033 381 S CA 1.415 59.601 58.200 -0.023 0.000 1.014 381 S CB -0.584 62.646 63.200 0.051 0.000 0.915 381 S HN 0.527 nan 8.310 nan 0.000 0.435 382 D N 0.791 121.145 120.400 -0.076 0.000 2.133 382 D HA -0.088 4.552 4.640 0.001 0.000 0.195 382 D C 1.524 177.882 176.300 0.096 0.000 0.997 382 D CA 0.968 54.950 54.000 -0.030 0.000 0.840 382 D CB -0.351 40.399 40.800 -0.083 0.000 0.947 382 D HN 0.287 nan 8.370 nan 0.000 0.452 383 F N 0.351 120.295 119.950 -0.010 0.000 2.408 383 F HA 0.006 4.534 4.527 0.001 0.000 0.300 383 F C 2.267 178.032 175.800 -0.058 0.000 1.090 383 F CA 0.154 58.146 58.000 -0.012 0.000 1.427 383 F CB -0.830 38.191 39.000 0.036 0.000 1.070 383 F HN 0.013 nan 8.300 nan 0.000 0.549 384 L N -0.856 120.395 121.223 0.047 0.000 2.240 384 L HA -0.053 4.288 4.340 0.001 0.000 0.211 384 L C 0.801 177.681 176.870 0.016 0.000 1.106 384 L CA 0.714 55.534 54.840 -0.033 0.000 0.793 384 L CB -0.227 41.753 42.059 -0.131 0.000 0.927 384 L HN -0.127 nan 8.230 nan 0.000 0.446 385 E N 1.107 121.331 120.200 0.040 0.000 2.200 385 E HA 0.262 4.613 4.350 0.001 0.000 0.283 385 E C -0.295 176.336 176.600 0.053 0.000 1.015 385 E CA -0.170 56.255 56.400 0.041 0.000 0.819 385 E CB 1.213 30.935 29.700 0.037 0.000 1.081 385 E HN 0.197 nan 8.360 nan 0.000 0.397 386 R N 1.647 122.171 120.500 0.040 0.000 2.649 386 R HA 0.438 4.778 4.340 0.001 0.000 0.270 386 R C 0.704 177.028 176.300 0.039 0.000 1.105 386 R CA -0.239 55.884 56.100 0.039 0.000 1.193 386 R CB 0.588 30.906 30.300 0.030 0.000 1.120 386 R HN 0.511 nan 8.270 nan 0.000 0.561 387 M N 0.415 120.039 119.600 0.040 0.000 2.664 387 M HA 0.612 5.093 4.480 0.001 0.000 0.314 387 M C -2.615 173.712 176.300 0.044 0.000 1.200 387 M CA -2.345 52.980 55.300 0.041 0.000 0.916 387 M CB 2.435 35.061 32.600 0.044 0.000 1.717 387 M HN 0.255 nan 8.290 nan 0.000 0.470 388 P HA 0.204 nan 4.420 nan 0.000 0.277 388 P C -0.365 176.978 177.300 0.072 0.000 1.240 388 P CA -0.254 62.873 63.100 0.046 0.000 0.798 388 P CB 1.313 33.034 31.700 0.036 0.000 0.979 389 R N 1.332 121.877 120.500 0.075 0.000 2.170 389 R HA -0.193 4.147 4.340 0.001 0.000 0.242 389 R C 1.813 178.207 176.300 0.157 0.000 1.145 389 R CA 1.831 58.012 56.100 0.135 0.000 0.984 389 R CB -0.152 30.174 30.300 0.044 0.000 0.869 389 R HN 0.517 nan 8.270 nan 0.000 0.455 390 E N 0.002 120.256 120.200 0.090 0.000 2.023 390 E HA -0.275 4.075 4.350 0.001 0.000 0.196 390 E C 1.895 178.539 176.600 0.072 0.000 1.003 390 E CA 1.756 58.200 56.400 0.073 0.000 0.809 390 E CB -0.167 29.561 29.700 0.046 0.000 0.755 390 E HN 0.471 nan 8.360 nan 0.000 0.449 391 E N 0.639 120.877 120.200 0.063 0.000 2.150 391 E HA -0.147 4.204 4.350 0.001 0.000 0.193 391 E C 2.006 178.638 176.600 0.053 0.000 0.985 391 E CA 0.808 57.240 56.400 0.054 0.000 0.814 391 E CB -0.050 29.678 29.700 0.046 0.000 0.752 391 E HN 0.248 nan 8.360 nan 0.000 0.466 392 A N 0.246 123.108 122.820 0.070 0.000 1.933 392 A HA -0.172 4.149 4.320 0.001 0.000 0.218 392 A C 2.333 179.864 177.584 -0.089 0.000 1.175 392 A CA 1.952 54.004 52.037 0.026 0.000 0.628 392 A CB -0.834 18.263 19.000 0.162 0.000 0.814 392 A HN 0.330 nan 8.150 nan 0.000 0.444 393 T N -0.273 114.292 114.554 0.018 0.000 2.732 393 T HA -0.103 4.248 4.350 0.001 0.000 0.261 393 T C 1.770 176.449 174.700 -0.035 0.000 1.040 393 T CA 1.419 63.506 62.100 -0.021 0.000 1.145 393 T CB -0.259 68.670 68.868 0.102 0.000 0.866 393 T HN 0.620 nan 8.240 nan 0.000 0.427 394 E N 0.549 120.752 120.200 0.006 0.000 2.118 394 E HA -0.108 4.242 4.350 0.001 0.000 0.195 394 E C 2.135 178.737 176.600 0.002 0.000 0.992 394 E CA 0.922 57.324 56.400 0.003 0.000 0.804 394 E CB -0.291 29.427 29.700 0.031 0.000 0.741 394 E HN 0.506 nan 8.360 nan 0.000 0.458 395 I N 0.932 121.531 120.570 0.047 0.000 2.202 395 I HA -0.222 3.948 4.170 0.001 0.000 0.242 395 I C 2.717 178.853 176.117 0.032 0.000 1.091 395 I CA 0.931 62.319 61.300 0.147 0.000 1.368 395 I CB -0.262 37.837 38.000 0.165 0.000 1.058 395 I HN 0.091 nan 8.210 nan 0.000 0.410 396 E N 0.843 121.004 120.200 -0.066 0.000 2.072 396 E HA -0.231 4.120 4.350 0.001 0.000 0.191 396 E C 2.137 178.682 176.600 -0.091 0.000 0.985 396 E CA 1.211 57.550 56.400 -0.101 0.000 0.801 396 E CB 0.016 29.581 29.700 -0.226 0.000 0.750 396 E HN 0.424 nan 8.360 nan 0.000 0.452 397 Q N 0.060 119.804 119.800 -0.094 0.000 2.077 397 Q HA -0.132 4.208 4.340 0.001 0.000 0.206 397 Q C 2.254 178.171 176.000 -0.138 0.000 0.989 397 Q CA 1.934 57.682 55.803 -0.092 0.000 0.853 397 Q CB -0.752 27.944 28.738 -0.071 0.000 0.907 397 Q HN 0.316 nan 8.270 nan 0.000 0.418 398 T N 1.067 115.492 114.554 -0.215 0.000 2.652 398 T HA -0.128 4.223 4.350 0.001 0.000 0.267 398 T C 2.112 176.632 174.700 -0.300 0.000 1.039 398 T CA 1.693 63.560 62.100 -0.389 0.000 1.153 398 T CB -0.432 67.892 68.868 -0.906 0.000 0.863 398 T HN 0.059 nan 8.240 nan 0.000 0.428 399 V N 1.578 121.372 119.914 -0.200 0.000 2.287 399 V HA -0.274 3.846 4.120 0.001 0.000 0.248 399 V C 2.632 178.683 176.094 -0.071 0.000 1.053 399 V CA 2.182 64.442 62.300 -0.068 0.000 1.027 399 V CB -0.813 31.030 31.823 0.034 0.000 0.646 399 V HN 0.516 nan 8.190 nan 0.000 0.447 400 Q N 0.266 120.018 119.800 -0.080 0.000 1.975 400 Q HA -0.289 4.052 4.340 0.001 0.000 0.205 400 Q C 2.355 178.292 176.000 -0.105 0.000 0.990 400 Q CA 2.322 58.073 55.803 -0.086 0.000 0.845 400 Q CB -0.167 28.526 28.738 -0.075 0.000 0.913 400 Q HN 0.622 nan 8.270 nan 0.000 0.420 401 K N 0.072 120.412 120.400 -0.100 0.000 2.034 401 K HA -0.209 4.111 4.320 0.001 0.000 0.214 401 K C 2.124 178.679 176.600 -0.074 0.000 1.051 401 K CA 1.487 57.720 56.287 -0.090 0.000 0.931 401 K CB -0.410 32.037 32.500 -0.089 0.000 0.715 401 K HN 0.350 nan 8.250 nan 0.000 0.446 402 A N 1.142 123.923 122.820 -0.065 0.000 2.024 402 A HA -0.118 4.203 4.320 0.001 0.000 0.220 402 A C 2.248 179.872 177.584 0.066 0.000 1.164 402 A CA 1.884 53.930 52.037 0.015 0.000 0.643 402 A CB -0.533 18.468 19.000 0.002 0.000 0.806 402 A HN 0.394 nan 8.150 nan 0.000 0.451 403 A N -0.835 121.929 122.820 -0.093 0.000 1.862 403 A HA -0.043 4.277 4.320 0.001 0.000 0.211 403 A C 1.986 179.236 177.584 -0.556 0.000 1.220 403 A CA 1.086 52.925 52.037 -0.331 0.000 0.616 403 A CB -0.533 18.328 19.000 -0.232 0.000 0.878 403 A HN 0.531 nan 8.150 nan 0.000 0.453 404 Q N 0.022 119.634 119.800 -0.313 0.000 2.368 404 Q HA -0.113 4.227 4.340 0.001 0.000 0.210 404 Q C 2.173 178.039 176.000 -0.224 0.000 0.982 404 Q CA 0.825 56.466 55.803 -0.271 0.000 0.884 404 Q CB -0.471 28.164 28.738 -0.171 0.000 0.933 404 Q HN 0.684 nan 8.270 nan 0.000 0.460 405 A N 1.691 124.414 122.820 -0.163 0.000 1.849 405 A HA -0.201 4.120 4.320 0.001 0.000 0.217 405 A C 1.501 179.122 177.584 0.062 0.000 1.202 405 A CA 1.699 53.739 52.037 0.005 0.000 0.629 405 A CB -0.870 18.223 19.000 0.154 0.000 0.834 405 A HN 0.555 nan 8.150 nan 0.000 0.447 406 F N -1.558 118.378 119.950 -0.022 0.000 2.701 406 F HA 0.499 5.027 4.527 0.001 0.000 0.295 406 F C 0.112 175.911 175.800 -0.002 0.000 1.165 406 F CA -0.604 57.388 58.000 -0.013 0.000 1.399 406 F CB -0.409 38.584 39.000 -0.012 0.000 0.996 406 F HN 0.201 nan 8.300 nan 0.000 0.513 407 N N 0.755 119.333 118.700 -0.204 0.000 4.410 407 N HA -0.110 4.630 4.740 0.001 0.000 0.154 407 N C 0.501 175.894 175.510 -0.195 0.000 1.371 407 N CA 0.825 53.785 53.050 -0.150 0.000 0.935 407 N CB 0.114 38.513 38.487 -0.146 0.000 1.726 407 N HN 0.153 nan 8.380 nan 0.000 0.817 408 S N -0.118 115.508 115.700 -0.124 0.000 2.465 408 S HA -0.056 4.415 4.470 0.001 0.000 0.241 408 S C 1.855 176.344 174.600 -0.185 0.000 1.000 408 S CA 1.455 59.574 58.200 -0.135 0.000 0.964 408 S CB -0.141 63.010 63.200 -0.082 0.000 0.763 408 S HN 0.526 nan 8.310 nan 0.000 0.512 409 G N 1.953 110.632 108.800 -0.203 0.000 2.414 409 G HA2 0.120 4.081 3.960 0.001 0.000 0.215 409 G HA3 0.120 4.081 3.960 0.001 0.000 0.215 409 G C 0.588 175.007 174.900 -0.801 0.000 1.188 409 G CA 0.074 44.919 45.100 -0.424 0.000 0.783 409 G HN 0.521 nan 8.290 nan 0.000 0.537 410 L N 0.345 121.092 121.223 -0.794 0.000 2.685 410 L HA -0.011 4.329 4.340 0.001 0.000 0.305 410 L C -0.028 176.621 176.870 -0.368 0.000 1.258 410 L CA -0.299 54.210 54.840 -0.551 0.000 0.876 410 L CB 0.205 42.062 42.059 -0.337 0.000 1.124 410 L HN 0.125 nan 8.230 nan 0.000 0.507 411 L N 3.470 124.529 121.223 -0.272 0.000 2.346 411 L HA 0.488 4.828 4.340 0.001 0.000 0.276 411 L C -0.795 176.031 176.870 -0.073 0.000 1.006 411 L CA 0.146 54.883 54.840 -0.171 0.000 0.817 411 L CB 1.637 43.579 42.059 -0.195 0.000 1.272 411 L HN 0.620 nan 8.230 nan 0.000 0.421 412 C N 3.565 122.849 119.300 -0.027 0.000 2.441 412 C HA 0.840 5.300 4.460 0.001 0.000 0.318 412 C C -0.626 174.411 174.990 0.079 0.000 1.222 412 C CA -1.028 58.008 59.018 0.030 0.000 1.474 412 C CB 1.420 29.153 27.740 -0.011 0.000 2.125 412 C HN 0.519 nan 8.230 nan 0.000 0.479 413 V N 2.506 122.503 119.914 0.139 0.000 2.623 413 V HA 0.696 4.817 4.120 0.001 0.000 0.304 413 V C 0.146 176.310 176.094 0.117 0.000 1.054 413 V CA -0.391 61.999 62.300 0.150 0.000 0.882 413 V CB 1.820 33.785 31.823 0.235 0.000 1.002 413 V HN 1.059 nan 8.190 nan 0.000 0.424 414 A N 3.632 126.482 122.820 0.050 0.000 2.354 414 A HA 0.589 4.909 4.320 0.001 0.000 0.281 414 A C 0.299 177.935 177.584 0.087 0.000 1.174 414 A CA -0.119 51.892 52.037 -0.043 0.000 0.828 414 A CB -0.018 18.722 19.000 -0.434 0.000 1.099 414 A HN 0.934 nan 8.150 nan 0.000 0.516 415 C N 1.478 120.765 119.300 -0.022 0.000 2.511 415 C HA 0.923 5.383 4.460 0.001 0.000 0.221 415 C C 1.788 176.687 174.990 -0.152 0.000 2.963 415 C CA 0.432 59.411 59.018 -0.065 0.000 1.934 415 C CB -0.529 27.157 27.740 -0.089 0.000 2.827 415 C HN 1.750 nan 8.230 nan 0.000 0.360 416 G N 0.997 109.629 108.800 -0.280 0.000 2.578 416 G HA2 -0.306 3.654 3.960 0.001 0.000 0.284 416 G HA3 -0.306 3.654 3.960 0.001 0.000 0.284 416 G C 1.074 175.902 174.900 -0.119 0.000 1.283 416 G CA 1.399 46.347 45.100 -0.254 0.000 0.944 416 G HN 1.635 nan 8.290 nan 0.000 0.558 417 S N -1.347 114.300 115.700 -0.088 0.000 2.392 417 S HA -0.276 4.194 4.470 0.001 0.000 0.232 417 S C 1.997 176.581 174.600 -0.026 0.000 1.041 417 S CA 2.493 60.662 58.200 -0.052 0.000 1.026 417 S CB -0.548 62.636 63.200 -0.027 0.000 0.845 417 S HN 1.254 nan 8.310 nan 0.000 0.465 418 Y N 2.716 122.954 120.300 -0.104 0.000 2.070 418 Y HA -0.138 4.412 4.550 0.001 0.000 0.280 418 Y C 2.882 178.735 175.900 -0.078 0.000 1.148 418 Y CA 2.148 60.200 58.100 -0.079 0.000 1.125 418 Y CB -0.500 37.916 38.460 -0.073 0.000 0.975 418 Y HN 0.174 nan 8.280 nan 0.000 0.492 419 R N 0.543 121.075 120.500 0.053 0.000 2.152 419 R HA -0.115 4.225 4.340 0.001 0.000 0.232 419 R C 1.752 177.971 176.300 -0.136 0.000 1.117 419 R CA 1.135 57.212 56.100 -0.039 0.000 0.981 419 R CB -0.164 30.147 30.300 0.019 0.000 0.870 419 R HN 0.356 nan 8.270 nan 0.000 0.451 420 R N -0.081 120.333 120.500 -0.143 0.000 2.328 420 R HA 0.028 4.368 4.340 0.001 0.000 0.206 420 R C 0.540 176.733 176.300 -0.178 0.000 0.990 420 R CA 0.617 56.616 56.100 -0.169 0.000 1.085 420 R CB 0.058 30.260 30.300 -0.164 0.000 0.998 420 R HN 0.413 nan 8.270 nan 0.000 0.484 421 G N 2.456 111.124 108.800 -0.220 0.000 2.338 421 G HA2 -0.271 3.689 3.960 0.001 0.000 0.296 421 G HA3 -0.271 3.689 3.960 0.001 0.000 0.296 421 G C -0.211 174.583 174.900 -0.177 0.000 1.040 421 G CA 0.212 45.173 45.100 -0.232 0.000 1.004 421 G HN 0.123 nan 8.290 nan 0.000 0.509 422 K N -0.351 119.954 120.400 -0.159 0.000 2.118 422 K HA 0.669 4.990 4.320 0.001 0.000 0.264 422 K C 1.603 178.154 176.600 -0.081 0.000 1.000 422 K CA -0.008 56.221 56.287 -0.096 0.000 0.929 422 K CB 1.264 33.728 32.500 -0.060 0.000 1.021 422 K HN 0.334 nan 8.250 nan 0.000 0.463 423 A N 2.036 124.827 122.820 -0.049 0.000 1.865 423 A HA -0.122 4.199 4.320 0.001 0.000 0.217 423 A C 1.111 178.690 177.584 -0.008 0.000 1.191 423 A CA 2.139 54.158 52.037 -0.030 0.000 0.623 423 A CB -0.574 18.416 19.000 -0.017 0.000 0.826 423 A HN 0.813 nan 8.150 nan 0.000 0.444 424 T N -4.994 109.562 114.554 0.004 0.000 2.927 424 T HA 0.595 4.945 4.350 0.001 0.000 0.286 424 T C -0.617 174.101 174.700 0.031 0.000 1.040 424 T CA -0.758 61.357 62.100 0.024 0.000 1.010 424 T CB 1.516 70.398 68.868 0.022 0.000 1.177 424 T HN 0.374 nan 8.240 nan 0.000 0.546 425 C N 0.321 119.648 119.300 0.044 0.000 2.698 425 C HA 0.772 5.232 4.460 0.001 0.000 0.309 425 C C 1.817 176.824 174.990 0.027 0.000 1.186 425 C CA -0.375 58.668 59.018 0.042 0.000 1.474 425 C CB 1.257 29.043 27.740 0.077 0.000 2.020 425 C HN 1.185 nan 8.230 nan 0.000 0.474 426 G N 1.013 109.820 108.800 0.011 0.000 2.396 426 G HA2 0.141 4.101 3.960 0.001 0.000 0.214 426 G HA3 0.141 4.101 3.960 0.001 0.000 0.214 426 G C 0.149 175.047 174.900 -0.002 0.000 1.166 426 G CA 1.311 46.416 45.100 0.008 0.000 0.793 426 G HN 0.870 nan 8.290 nan 0.000 0.533 427 D N -1.687 118.701 120.400 -0.019 0.000 2.744 427 D HA 0.446 5.087 4.640 0.001 0.000 0.304 427 D C -1.183 175.091 176.300 -0.043 0.000 1.179 427 D CA -0.872 53.108 54.000 -0.035 0.000 1.024 427 D CB 1.457 42.225 40.800 -0.052 0.000 1.453 427 D HN -0.048 nan 8.370 nan 0.000 0.529 428 V N 0.740 120.625 119.914 -0.048 0.000 2.378 428 V HA 0.325 4.445 4.120 0.001 0.000 0.288 428 V C -0.945 175.096 176.094 -0.087 0.000 1.016 428 V CA -0.801 61.454 62.300 -0.075 0.000 0.840 428 V CB 1.317 33.108 31.823 -0.054 0.000 0.994 428 V HN 0.440 nan 8.190 nan 0.000 0.431 429 D N 4.469 124.750 120.400 -0.198 0.000 2.412 429 D HA 0.358 4.998 4.640 0.001 0.000 0.224 429 D C -0.412 175.812 176.300 -0.126 0.000 1.093 429 D CA -0.074 53.726 54.000 -0.334 0.000 0.850 429 D CB 2.352 42.528 40.800 -1.040 0.000 1.046 429 D HN 0.250 nan 8.370 nan 0.000 0.507 430 V N 3.277 123.299 119.914 0.180 0.000 2.394 430 V HA 0.288 4.408 4.120 0.001 0.000 0.282 430 V C 0.311 176.660 176.094 0.426 0.000 1.031 430 V CA -0.840 61.601 62.300 0.236 0.000 0.881 430 V CB 2.115 34.039 31.823 0.168 0.000 0.982 430 V HN 0.406 nan 8.190 nan 0.000 0.451 431 L N 6.544 127.987 121.223 0.366 0.000 2.280 431 L HA 0.610 4.950 4.340 0.001 0.000 0.287 431 L C -0.782 176.231 176.870 0.237 0.000 1.023 431 L CA -0.275 54.768 54.840 0.339 0.000 0.819 431 L CB 0.826 43.114 42.059 0.382 0.000 1.212 431 L HN 0.559 nan 8.230 nan 0.000 0.420 432 I N 4.179 124.846 120.570 0.162 0.000 2.412 432 I HA 0.511 4.682 4.170 0.001 0.000 0.296 432 I C -0.073 176.091 176.117 0.078 0.000 0.987 432 I CA -0.269 61.078 61.300 0.079 0.000 1.180 432 I CB 2.097 40.092 38.000 -0.008 0.000 1.340 432 I HN 0.537 nan 8.210 nan 0.000 0.455 433 T N 3.654 118.227 114.554 0.032 0.000 2.893 433 T HA 0.253 4.603 4.350 0.001 0.000 0.337 433 T C -1.727 172.971 174.700 -0.004 0.000 1.587 433 T CA -0.545 61.570 62.100 0.025 0.000 1.066 433 T CB 1.195 70.075 68.868 0.020 0.000 1.414 433 T HN 0.558 nan 8.240 nan 0.000 0.488 434 H N 3.497 122.549 119.070 -0.030 0.000 2.481 434 H HA 0.420 4.977 4.556 0.001 0.000 0.333 434 H C -2.082 173.117 175.328 -0.215 0.000 1.066 434 H CA -1.877 54.117 56.048 -0.089 0.000 1.209 434 H CB 2.323 32.069 29.762 -0.027 0.000 1.445 434 H HN 0.346 nan 8.280 nan 0.000 0.488 435 P HA -0.199 nan 4.420 nan 0.000 0.217 435 P C 1.266 178.193 177.300 -0.622 0.000 1.151 435 P CA 1.725 64.278 63.100 -0.912 0.000 0.849 435 P CB 0.333 31.690 31.700 -0.573 0.000 0.787 436 D N -1.468 118.820 120.400 -0.187 0.000 2.103 436 D HA -0.154 4.486 4.640 0.001 0.000 0.190 436 D C 1.532 177.764 176.300 -0.113 0.000 0.997 436 D CA 2.016 55.900 54.000 -0.192 0.000 0.833 436 D CB -0.864 39.780 40.800 -0.259 0.000 0.961 436 D HN 0.306 nan 8.370 nan 0.000 0.447 437 G N -1.354 107.426 108.800 -0.033 0.000 2.370 437 G HA2 -0.019 3.942 3.960 0.001 0.000 0.174 437 G HA3 -0.019 3.942 3.960 0.001 0.000 0.174 437 G C 1.086 176.097 174.900 0.185 0.000 1.002 437 G CA 0.795 45.947 45.100 0.087 0.000 0.730 437 G HN 0.783 nan 8.290 nan 0.000 0.497 438 R N -0.869 119.725 120.500 0.157 0.000 2.773 438 R HA 0.797 5.137 4.340 0.001 0.000 0.196 438 R C 2.457 178.759 176.300 0.003 0.000 0.938 438 R CA 1.920 58.092 56.100 0.120 0.000 1.265 438 R CB -0.950 29.359 30.300 0.014 0.000 1.668 438 R HN 1.494 nan 8.270 nan 0.000 0.583 439 S N 2.075 117.730 115.700 -0.076 0.000 2.528 439 S HA -0.180 4.290 4.470 0.001 0.000 0.244 439 S C 1.760 176.368 174.600 0.012 0.000 0.982 439 S CA 1.431 59.550 58.200 -0.136 0.000 0.953 439 S CB -0.907 62.023 63.200 -0.449 0.000 0.754 439 S HN 0.885 nan 8.310 nan 0.000 0.529 440 H N 0.298 119.380 119.070 0.019 0.000 2.535 440 H HA 0.156 4.713 4.556 0.001 0.000 0.273 440 H C 0.322 175.673 175.328 0.039 0.000 0.983 440 H CA -0.090 55.990 56.048 0.053 0.000 1.238 440 H CB -0.240 29.568 29.762 0.076 0.000 1.412 440 H HN 0.261 nan 8.280 nan 0.000 0.562 441 R N 1.304 121.482 120.500 -0.536 0.000 2.640 441 R HA 0.031 4.372 4.340 0.001 0.000 0.270 441 R C 0.843 177.086 176.300 -0.096 0.000 1.024 441 R CA 0.813 56.699 56.100 -0.356 0.000 1.085 441 R CB -0.241 29.894 30.300 -0.275 0.000 0.963 441 R HN 0.597 nan 8.270 nan 0.000 0.426 442 G N 3.052 111.847 108.800 -0.009 0.000 2.385 442 G HA2 -0.236 3.724 3.960 0.001 0.000 0.284 442 G HA3 -0.236 3.724 3.960 0.001 0.000 0.284 442 G C 0.805 175.752 174.900 0.077 0.000 0.899 442 G CA 0.973 46.115 45.100 0.070 0.000 1.204 442 G HN 0.808 nan 8.290 nan 0.000 0.486 443 I N -4.497 116.106 120.570 0.055 0.000 3.968 443 I HA 0.365 4.536 4.170 0.001 0.000 0.328 443 I C 1.939 178.097 176.117 0.069 0.000 1.290 443 I CA -0.392 60.965 61.300 0.095 0.000 1.163 443 I CB -0.144 37.901 38.000 0.075 0.000 1.024 443 I HN 0.046 nan 8.210 nan 0.000 0.413 444 F N 1.845 121.846 119.950 0.085 0.000 2.075 444 F HA -0.171 4.357 4.527 0.001 0.000 0.297 444 F C 3.011 178.806 175.800 -0.009 0.000 1.113 444 F CA 2.028 60.051 58.000 0.038 0.000 1.218 444 F CB -0.769 38.249 39.000 0.031 0.000 0.984 444 F HN 0.144 nan 8.300 nan 0.000 0.472 445 S N -0.260 115.555 115.700 0.191 0.000 2.407 445 S HA -0.253 4.217 4.470 0.001 0.000 0.235 445 S C 2.190 176.783 174.600 -0.012 0.000 1.036 445 S CA 1.707 59.948 58.200 0.068 0.000 1.013 445 S CB -0.132 63.092 63.200 0.041 0.000 0.820 445 S HN 0.338 nan 8.310 nan 0.000 0.476 446 R N -0.274 120.192 120.500 -0.055 0.000 2.048 446 R HA 0.162 4.502 4.340 0.001 0.000 0.224 446 R C 2.329 178.519 176.300 -0.183 0.000 1.163 446 R CA 1.161 57.100 56.100 -0.268 0.000 0.956 446 R CB -0.893 29.045 30.300 -0.603 0.000 0.849 446 R HN 0.318 nan 8.270 nan 0.000 0.435 447 L N 1.500 122.752 121.223 0.049 0.000 1.997 447 L HA -0.176 4.164 4.340 0.001 0.000 0.216 447 L C 1.844 178.747 176.870 0.055 0.000 1.074 447 L CA 1.775 56.714 54.840 0.164 0.000 0.763 447 L CB -0.508 41.657 42.059 0.177 0.000 0.890 447 L HN 0.207 nan 8.230 nan 0.000 0.434 448 L N -0.677 120.558 121.223 0.020 0.000 2.642 448 L HA -0.107 4.234 4.340 0.001 0.000 0.236 448 L C 2.120 178.973 176.870 -0.028 0.000 1.169 448 L CA 0.965 55.766 54.840 -0.064 0.000 0.851 448 L CB -1.400 40.584 42.059 -0.126 0.000 0.968 448 L HN 0.588 nan 8.230 nan 0.000 0.453 449 D N -1.724 118.661 120.400 -0.025 0.000 2.463 449 D HA -0.065 4.576 4.640 0.001 0.000 0.237 449 D C 2.199 178.488 176.300 -0.018 0.000 1.013 449 D CA 0.862 54.844 54.000 -0.030 0.000 0.910 449 D CB -0.088 40.673 40.800 -0.064 0.000 1.080 449 D HN 0.136 nan 8.370 nan 0.000 0.498 450 S N -0.356 115.328 115.700 -0.026 0.000 2.368 450 S HA -0.048 4.423 4.470 0.001 0.000 0.225 450 S C 2.093 176.722 174.600 0.048 0.000 1.030 450 S CA 1.067 59.269 58.200 0.003 0.000 0.999 450 S CB -0.405 62.818 63.200 0.038 0.000 0.844 450 S HN 0.484 nan 8.310 nan 0.000 0.459 451 L N 0.318 121.589 121.223 0.081 0.000 2.291 451 L HA 0.093 4.433 4.340 0.001 0.000 0.214 451 L C 2.768 179.738 176.870 0.166 0.000 1.120 451 L CA 0.754 55.688 54.840 0.157 0.000 0.799 451 L CB -0.308 41.896 42.059 0.242 0.000 0.925 451 L HN 0.235 nan 8.230 nan 0.000 0.446 452 R N -0.355 120.202 120.500 0.096 0.000 2.161 452 R HA -0.091 4.250 4.340 0.001 0.000 0.213 452 R C 2.702 179.040 176.300 0.064 0.000 1.055 452 R CA 1.126 57.273 56.100 0.079 0.000 0.996 452 R CB -0.272 30.057 30.300 0.048 0.000 0.901 452 R HN 0.419 nan 8.270 nan 0.000 0.456 453 Q N 1.876 121.705 119.800 0.048 0.000 1.993 453 Q HA -0.223 4.117 4.340 0.001 0.000 0.202 453 Q C 1.672 177.700 176.000 0.047 0.000 0.984 453 Q CA 1.957 57.781 55.803 0.035 0.000 0.837 453 Q CB -0.858 27.890 28.738 0.017 0.000 0.902 453 Q HN 0.752 nan 8.270 nan 0.000 0.423 454 E N -1.169 119.068 120.200 0.062 0.000 2.516 454 E HA 0.279 4.629 4.350 0.001 0.000 0.199 454 E C 1.215 177.874 176.600 0.098 0.000 1.069 454 E CA 0.280 56.722 56.400 0.069 0.000 0.876 454 E CB -0.257 29.480 29.700 0.062 0.000 0.843 454 E HN 0.867 nan 8.360 nan 0.000 0.530 455 G N 1.056 109.920 108.800 0.107 0.000 2.160 455 G HA2 -0.347 3.614 3.960 0.001 0.000 0.244 455 G HA3 -0.347 3.614 3.960 0.001 0.000 0.244 455 G C 0.206 175.190 174.900 0.140 0.000 1.022 455 G CA 0.268 45.429 45.100 0.102 0.000 0.741 455 G HN 0.410 nan 8.290 nan 0.000 0.508 456 F N 0.220 120.184 119.950 0.023 0.000 2.206 456 F HA 0.355 4.882 4.527 0.001 0.000 0.298 456 F C 1.454 177.280 175.800 0.043 0.000 1.090 456 F CA 0.696 58.710 58.000 0.023 0.000 1.323 456 F CB 0.109 39.125 39.000 0.027 0.000 1.028 456 F HN 0.155 nan 8.300 nan 0.000 0.492 457 L N 1.235 122.491 121.223 0.054 0.000 2.265 457 L HA 0.187 4.527 4.340 0.001 0.000 0.288 457 L C 1.468 178.353 176.870 0.025 0.000 1.058 457 L CA 0.132 54.974 54.840 0.003 0.000 0.809 457 L CB 1.315 43.450 42.059 0.126 0.000 1.179 457 L HN 0.172 nan 8.230 nan 0.000 0.429 458 T N -1.663 112.900 114.554 0.015 0.000 3.004 458 T HA 0.154 4.504 4.350 0.001 0.000 0.243 458 T C 0.305 175.069 174.700 0.107 0.000 1.020 458 T CA 0.203 62.352 62.100 0.082 0.000 1.145 458 T CB 0.234 69.198 68.868 0.161 0.000 0.876 458 T HN 0.514 nan 8.240 nan 0.000 0.449 459 D N 0.135 120.598 120.400 0.105 0.000 2.592 459 D HA 0.606 5.246 4.640 0.001 0.000 0.263 459 D C -1.595 174.747 176.300 0.069 0.000 1.132 459 D CA -0.722 53.333 54.000 0.091 0.000 0.996 459 D CB 1.448 42.315 40.800 0.111 0.000 1.442 459 D HN 0.115 nan 8.370 nan 0.000 0.486 460 D N 0.259 120.680 120.400 0.035 0.000 2.780 460 D HA 0.327 4.968 4.640 0.001 0.000 0.242 460 D C 0.325 176.559 176.300 -0.110 0.000 1.135 460 D CA -0.387 53.616 54.000 0.006 0.000 0.859 460 D CB 2.498 43.377 40.800 0.131 0.000 1.530 460 D HN 0.211 nan 8.370 nan 0.000 0.493 461 L N 0.176 121.239 121.223 -0.267 0.000 2.349 461 L HA 0.248 4.589 4.340 0.001 0.000 0.200 461 L C 0.294 177.091 176.870 -0.123 0.000 1.064 461 L CA 0.468 55.103 54.840 -0.340 0.000 0.821 461 L CB 0.515 42.022 42.059 -0.920 0.000 1.027 461 L HN 0.114 nan 8.230 nan 0.000 0.476 462 V N -0.544 119.297 119.914 -0.123 0.000 2.612 462 V HA 0.493 4.613 4.120 0.001 0.000 0.301 462 V C -0.960 175.135 176.094 0.001 0.000 1.059 462 V CA -0.425 61.871 62.300 -0.008 0.000 0.886 462 V CB 1.768 33.626 31.823 0.058 0.000 1.007 462 V HN 0.144 nan 8.190 nan 0.000 0.426 463 S N 3.513 119.239 115.700 0.044 0.000 2.550 463 S HA 0.368 4.838 4.470 0.001 0.000 0.274 463 S C -1.261 173.345 174.600 0.011 0.000 1.110 463 S CA -0.507 57.730 58.200 0.062 0.000 1.013 463 S CB 1.507 64.822 63.200 0.192 0.000 1.152 463 S HN 0.828 nan 8.310 nan 0.000 0.450 464 Q N 3.422 123.200 119.800 -0.037 0.000 2.421 464 Q HA 0.447 4.787 4.340 0.001 0.000 0.242 464 Q C 0.368 176.345 176.000 -0.037 0.000 1.024 464 Q CA 0.141 55.928 55.803 -0.026 0.000 0.891 464 Q CB 0.680 29.404 28.738 -0.023 0.000 1.222 464 Q HN 0.773 nan 8.270 nan 0.000 0.483 465 E N 2.530 122.724 120.200 -0.010 0.000 2.447 465 E HA -0.003 4.348 4.350 0.001 0.000 0.204 465 E C 0.615 177.222 176.600 0.011 0.000 0.977 465 E CA 0.011 56.411 56.400 0.000 0.000 0.950 465 E CB 0.574 30.278 29.700 0.008 0.000 0.975 465 E HN 0.597 nan 8.360 nan 0.000 0.496 466 E N 1.217 121.424 120.200 0.011 0.000 2.268 466 E HA -0.045 4.306 4.350 0.001 0.000 0.195 466 E C 0.607 177.216 176.600 0.015 0.000 0.995 466 E CA 0.508 56.916 56.400 0.013 0.000 0.836 466 E CB -0.038 29.669 29.700 0.013 0.000 0.763 466 E HN 0.121 nan 8.360 nan 0.000 0.491 467 N N -0.079 118.630 118.700 0.015 0.000 2.399 467 N HA 0.134 4.875 4.740 0.001 0.000 0.295 467 N C 0.430 175.957 175.510 0.028 0.000 1.048 467 N CA -0.003 53.058 53.050 0.019 0.000 0.886 467 N CB 1.686 40.183 38.487 0.018 0.000 1.185 467 N HN -0.079 nan 8.380 nan 0.000 0.487 468 G N 0.806 109.626 108.800 0.034 0.000 3.262 468 G HA2 0.057 4.017 3.960 0.001 0.000 0.228 468 G HA3 0.057 4.017 3.960 0.001 0.000 0.228 468 G C 0.751 175.690 174.900 0.064 0.000 1.197 468 G CA 0.472 45.601 45.100 0.048 0.000 0.819 468 G HN 0.740 nan 8.290 nan 0.000 0.531 469 Q N -0.153 119.684 119.800 0.061 0.000 2.157 469 Q HA 0.397 4.737 4.340 0.001 0.000 0.229 469 Q C 0.687 176.743 176.000 0.093 0.000 0.827 469 Q CA -0.311 55.539 55.803 0.079 0.000 1.055 469 Q CB -0.250 28.523 28.738 0.058 0.000 1.157 469 Q HN 0.619 nan 8.270 nan 0.000 0.482 470 Q N 0.206 120.052 119.800 0.076 0.000 2.286 470 Q HA 0.001 4.341 4.340 0.001 0.000 0.290 470 Q C 0.340 176.405 176.000 0.108 0.000 1.049 470 Q CA 0.764 56.563 55.803 -0.006 0.000 0.923 470 Q CB 0.630 29.253 28.738 -0.193 0.000 1.183 470 Q HN 0.687 nan 8.270 nan 0.000 0.383 471 Q N 2.910 122.754 119.800 0.074 0.000 2.499 471 Q HA 0.092 4.433 4.340 0.001 0.000 0.213 471 Q C -0.228 175.911 176.000 0.232 0.000 0.929 471 Q CA 0.437 56.371 55.803 0.217 0.000 0.904 471 Q CB 0.422 29.248 28.738 0.148 0.000 1.052 471 Q HN 0.597 nan 8.270 nan 0.000 0.589 472 K N -0.548 119.890 120.400 0.062 0.000 2.238 472 K HA 0.443 4.764 4.320 0.001 0.000 0.239 472 K C -1.464 175.144 176.600 0.013 0.000 0.987 472 K CA -0.850 55.505 56.287 0.112 0.000 0.857 472 K CB 1.636 34.197 32.500 0.101 0.000 1.154 472 K HN -0.081 nan 8.250 nan 0.000 0.439 473 Y N 1.346 121.663 120.300 0.028 0.000 2.396 473 Y HA 0.421 4.972 4.550 0.001 0.000 0.332 473 Y C -2.114 173.838 175.900 0.086 0.000 1.034 473 Y CA -1.050 57.049 58.100 -0.003 0.000 1.057 473 Y CB 1.498 40.005 38.460 0.079 0.000 1.220 473 Y HN 0.574 nan 8.280 nan 0.000 0.440 474 L N 7.068 127.858 121.223 -0.723 0.000 2.343 474 L HA 0.893 5.233 4.340 0.001 0.000 0.278 474 L C 0.137 176.452 176.870 -0.925 0.000 0.996 474 L CA -0.570 53.889 54.840 -0.635 0.000 0.831 474 L CB 1.575 43.501 42.059 -0.222 0.000 1.232 474 L HN 0.904 nan 8.230 nan 0.000 0.413 475 G N 2.202 110.501 108.800 -0.834 0.000 2.749 475 G HA2 0.710 4.671 3.960 0.001 0.000 0.300 475 G HA3 0.710 4.671 3.960 0.001 0.000 0.300 475 G C -1.702 173.043 174.900 -0.259 0.000 1.352 475 G CA -0.468 44.341 45.100 -0.484 0.000 0.789 475 G HN 0.171 nan 8.290 nan 0.000 0.509 476 V N -0.101 119.757 119.914 -0.093 0.000 2.540 476 V HA 0.619 4.740 4.120 0.001 0.000 0.302 476 V C 0.207 176.262 176.094 -0.066 0.000 1.035 476 V CA -0.705 61.578 62.300 -0.029 0.000 0.873 476 V CB 0.707 32.596 31.823 0.110 0.000 0.992 476 V HN 1.290 nan 8.190 nan 0.000 0.428 477 C N 3.625 122.818 119.300 -0.179 0.000 3.044 477 C HA 0.983 5.444 4.460 0.001 0.000 0.315 477 C C -0.619 174.096 174.990 -0.457 0.000 1.320 477 C CA -0.978 57.766 59.018 -0.457 0.000 1.582 477 C CB 2.012 29.193 27.740 -0.931 0.000 2.039 477 C HN 1.058 nan 8.230 nan 0.000 0.466 478 R N 1.362 121.521 120.500 -0.568 0.000 2.522 478 R HA 0.644 4.985 4.340 0.001 0.000 0.283 478 R C -1.429 174.747 176.300 -0.207 0.000 1.074 478 R CA -0.600 55.257 56.100 -0.405 0.000 0.925 478 R CB 1.189 31.157 30.300 -0.552 0.000 1.205 478 R HN 0.947 nan 8.270 nan 0.000 0.436 479 L N 4.737 125.933 121.223 -0.046 0.000 2.464 479 L HA 0.390 4.730 4.340 0.001 0.000 0.264 479 L C -1.795 175.107 176.870 0.054 0.000 1.199 479 L CA -1.828 53.088 54.840 0.127 0.000 0.818 479 L CB 0.583 42.716 42.059 0.123 0.000 1.102 479 L HN 0.503 nan 8.230 nan 0.000 0.473 480 P HA 0.290 nan 4.420 nan 0.000 0.273 480 P C -0.283 177.029 177.300 0.020 0.000 1.250 480 P CA 0.132 63.258 63.100 0.042 0.000 0.793 480 P CB 0.625 32.354 31.700 0.048 0.000 1.011 481 G N 0.025 108.831 108.800 0.012 0.000 2.663 481 G HA2 -0.008 3.953 3.960 0.001 0.000 0.686 481 G HA3 -0.008 3.953 3.960 0.001 0.000 0.686 481 G C -2.928 171.971 174.900 -0.001 0.000 1.288 481 G CA -0.842 44.262 45.100 0.007 0.000 0.836 481 G HN 0.581 nan 8.290 nan 0.000 0.584 482 P HA 0.502 nan 4.420 nan 0.000 0.281 482 P C 0.844 178.143 177.300 -0.002 0.000 1.249 482 P CA 1.165 64.265 63.100 -0.000 0.000 0.810 482 P CB 1.041 32.743 31.700 0.004 0.000 1.008 483 G N 1.298 110.097 108.800 -0.002 0.000 2.273 483 G HA2 -0.194 3.767 3.960 0.001 0.000 0.280 483 G HA3 -0.194 3.767 3.960 0.001 0.000 0.280 483 G C 0.156 175.051 174.900 -0.008 0.000 1.047 483 G CA -0.262 44.837 45.100 -0.001 0.000 0.869 483 G HN 0.598 nan 8.290 nan 0.000 0.502 484 R N -0.419 120.066 120.500 -0.026 0.000 2.536 484 R HA 0.661 5.001 4.340 0.001 0.000 0.279 484 R C 0.786 177.043 176.300 -0.071 0.000 1.001 484 R CA -0.478 55.592 56.100 -0.050 0.000 1.027 484 R CB 0.989 31.243 30.300 -0.077 0.000 1.096 484 R HN 0.498 nan 8.270 nan 0.000 0.502 485 R N 0.636 121.091 120.500 -0.074 0.000 2.854 485 R HA 0.379 4.719 4.340 0.001 0.000 0.271 485 R C -0.639 175.582 176.300 -0.133 0.000 0.996 485 R CA -1.046 55.025 56.100 -0.048 0.000 0.961 485 R CB 1.169 31.475 30.300 0.012 0.000 1.182 485 R HN 0.510 nan 8.270 nan 0.000 0.479 486 H N 1.299 120.273 119.070 -0.160 0.000 2.722 486 H HA 0.209 4.766 4.556 0.001 0.000 0.328 486 H C -0.092 175.215 175.328 -0.035 0.000 1.067 486 H CA 0.093 56.006 56.048 -0.225 0.000 1.447 486 H CB 0.561 29.953 29.762 -0.617 0.000 1.469 486 H HN 0.008 nan 8.280 nan 0.000 0.544 487 R N 2.620 123.152 120.500 0.054 0.000 2.637 487 R HA 0.403 4.744 4.340 0.001 0.000 0.291 487 R C -0.111 176.209 176.300 0.033 0.000 0.963 487 R CA -0.928 55.219 56.100 0.078 0.000 0.901 487 R CB 1.509 31.811 30.300 0.002 0.000 1.160 487 R HN 0.651 nan 8.270 nan 0.000 0.457 488 R N 1.484 121.952 120.500 -0.053 0.000 2.298 488 R HA 0.259 4.599 4.340 0.001 0.000 0.310 488 R C -0.204 176.028 176.300 -0.113 0.000 1.068 488 R CA -0.517 55.456 56.100 -0.212 0.000 0.957 488 R CB 0.528 30.606 30.300 -0.371 0.000 1.003 488 R HN 0.213 nan 8.270 nan 0.000 0.454 489 L N 2.322 123.481 121.223 -0.107 0.000 2.334 489 L HA 0.405 4.746 4.340 0.001 0.000 0.276 489 L C -0.945 175.914 176.870 -0.018 0.000 1.014 489 L CA -0.201 54.632 54.840 -0.011 0.000 0.815 489 L CB 1.847 43.955 42.059 0.081 0.000 1.268 489 L HN 0.483 nan 8.230 nan 0.000 0.428 490 D N 5.009 125.463 120.400 0.090 0.000 2.542 490 D HA 0.411 5.051 4.640 0.001 0.000 0.252 490 D C -1.302 175.218 176.300 0.367 0.000 1.222 490 D CA -0.098 54.013 54.000 0.184 0.000 0.895 490 D CB 1.164 42.087 40.800 0.206 0.000 1.207 490 D HN 0.479 nan 8.370 nan 0.000 0.558 491 I N 3.966 124.805 120.570 0.447 0.000 2.509 491 I HA 0.476 4.647 4.170 0.001 0.000 0.293 491 I C -0.340 176.086 176.117 0.515 0.000 1.020 491 I CA -1.192 60.412 61.300 0.508 0.000 1.088 491 I CB 1.867 40.199 38.000 0.554 0.000 1.267 491 I HN 0.283 nan 8.210 nan 0.000 0.430 492 I N 4.154 124.949 120.570 0.376 0.000 2.656 492 I HA 0.646 4.816 4.170 0.001 0.000 0.292 492 I C -1.078 175.164 176.117 0.208 0.000 1.144 492 I CA -0.723 60.752 61.300 0.292 0.000 1.038 492 I CB 1.869 39.841 38.000 -0.047 0.000 1.244 492 I HN 0.145 nan 8.210 nan 0.000 0.420 493 V N 5.746 125.808 119.914 0.247 0.000 2.513 493 V HA 0.865 4.986 4.120 0.001 0.000 0.299 493 V C -0.025 176.180 176.094 0.185 0.000 1.035 493 V CA -0.567 61.815 62.300 0.135 0.000 0.889 493 V CB 1.596 33.420 31.823 0.001 0.000 0.988 493 V HN 0.840 nan 8.190 nan 0.000 0.440 494 V N 2.617 122.602 119.914 0.119 0.000 3.007 494 V HA 0.735 4.855 4.120 0.001 0.000 0.311 494 V C -3.015 172.957 176.094 -0.203 0.000 1.120 494 V CA -2.943 59.390 62.300 0.056 0.000 0.980 494 V CB 2.174 34.032 31.823 0.059 0.000 1.033 494 V HN 0.642 nan 8.190 nan 0.000 0.429 495 P HA 0.144 nan 4.420 nan 0.000 0.268 495 P C -0.052 177.159 177.300 -0.147 0.000 1.205 495 P CA 0.247 63.038 63.100 -0.514 0.000 0.771 495 P CB 0.183 31.835 31.700 -0.081 0.000 0.858 496 Y N 2.971 123.137 120.300 -0.224 0.000 2.365 496 Y HA -0.257 4.294 4.550 0.001 0.000 0.287 496 Y C 2.107 178.020 175.900 0.022 0.000 1.162 496 Y CA 2.322 60.369 58.100 -0.088 0.000 1.260 496 Y CB -0.483 37.925 38.460 -0.087 0.000 0.976 496 Y HN 0.348 nan 8.280 nan 0.000 0.548 497 S N -1.318 114.411 115.700 0.050 0.000 2.561 497 S HA -0.059 4.412 4.470 0.001 0.000 0.225 497 S C 1.199 175.805 174.600 0.010 0.000 0.977 497 S CA 0.988 59.203 58.200 0.026 0.000 0.926 497 S CB -0.190 63.049 63.200 0.064 0.000 0.769 497 S HN 0.633 nan 8.310 nan 0.000 0.533 498 E N -0.524 119.688 120.200 0.020 0.000 2.583 498 E HA 0.268 4.618 4.350 0.001 0.000 0.213 498 E C 0.548 177.177 176.600 0.049 0.000 0.989 498 E CA -0.390 56.033 56.400 0.038 0.000 0.991 498 E CB 0.012 29.753 29.700 0.068 0.000 1.040 498 E HN 0.450 nan 8.360 nan 0.000 0.481 499 F N 2.411 122.262 119.950 -0.166 0.000 2.069 499 F HA -0.250 4.277 4.527 0.001 0.000 0.298 499 F C 2.209 177.959 175.800 -0.084 0.000 1.113 499 F CA 1.822 59.724 58.000 -0.162 0.000 1.214 499 F CB -0.425 38.365 39.000 -0.350 0.000 0.978 499 F HN 0.049 nan 8.300 nan 0.000 0.474 500 A N -0.609 122.142 122.820 -0.115 0.000 1.865 500 A HA -0.256 4.065 4.320 0.001 0.000 0.217 500 A C 2.421 179.947 177.584 -0.097 0.000 1.191 500 A CA 2.020 53.968 52.037 -0.148 0.000 0.623 500 A CB -1.646 17.329 19.000 -0.043 0.000 0.826 500 A HN 0.558 nan 8.150 nan 0.000 0.444 501 C N -1.168 118.107 119.300 -0.041 0.000 2.435 501 C HA 0.171 4.631 4.460 0.001 0.000 0.279 501 C C 3.289 178.282 174.990 0.006 0.000 1.321 501 C CA 0.535 59.548 59.018 -0.008 0.000 1.752 501 C CB -1.333 26.405 27.740 -0.002 0.000 1.959 501 C HN 0.698 nan 8.230 nan 0.000 0.500 502 A N 0.232 123.034 122.820 -0.029 0.000 1.872 502 A HA -0.076 4.244 4.320 0.001 0.000 0.214 502 A C 2.014 179.631 177.584 0.055 0.000 1.187 502 A CA 1.368 53.413 52.037 0.013 0.000 0.614 502 A CB -0.660 18.334 19.000 -0.010 0.000 0.826 502 A HN 0.443 nan 8.150 nan 0.000 0.442 503 L N -0.490 120.653 121.223 -0.133 0.000 1.970 503 L HA -0.169 4.171 4.340 0.001 0.000 0.212 503 L C 2.314 179.180 176.870 -0.006 0.000 1.071 503 L CA 2.293 57.032 54.840 -0.169 0.000 0.751 503 L CB -0.772 40.986 42.059 -0.501 0.000 0.889 503 L HN 0.372 nan 8.230 nan 0.000 0.432 504 L N -1.270 119.963 121.223 0.016 0.000 2.051 504 L HA -0.295 4.046 4.340 0.001 0.000 0.214 504 L C 2.426 179.384 176.870 0.147 0.000 1.076 504 L CA 2.345 57.244 54.840 0.098 0.000 0.758 504 L CB -1.065 41.070 42.059 0.126 0.000 0.890 504 L HN 0.569 nan 8.230 nan 0.000 0.433 505 Y N -0.796 119.541 120.300 0.063 0.000 2.114 505 Y HA -0.281 4.270 4.550 0.001 0.000 0.284 505 Y C 2.271 178.291 175.900 0.200 0.000 1.143 505 Y CA 1.910 60.068 58.100 0.098 0.000 1.135 505 Y CB -0.951 37.523 38.460 0.023 0.000 0.980 505 Y HN 0.216 nan 8.280 nan 0.000 0.499 506 F N 0.140 119.871 119.950 -0.365 0.000 2.365 506 F HA -0.191 4.336 4.527 0.001 0.000 0.300 506 F C 1.990 177.638 175.800 -0.253 0.000 1.090 506 F CA 1.074 58.814 58.000 -0.433 0.000 1.408 506 F CB 0.089 39.004 39.000 -0.140 0.000 1.060 506 F HN 0.118 nan 8.300 nan 0.000 0.534 507 T N -0.244 114.288 114.554 -0.036 0.000 2.904 507 T HA 0.096 4.447 4.350 0.001 0.000 0.267 507 T C 1.202 175.810 174.700 -0.154 0.000 1.059 507 T CA 0.767 62.803 62.100 -0.105 0.000 1.137 507 T CB -0.656 68.156 68.868 -0.092 0.000 0.879 507 T HN 0.572 nan 8.240 nan 0.000 0.467 508 G N 1.530 110.258 108.800 -0.120 0.000 2.569 508 G HA2 -0.260 3.700 3.960 0.001 0.000 0.259 508 G HA3 -0.260 3.700 3.960 0.001 0.000 0.259 508 G C 0.334 175.135 174.900 -0.164 0.000 1.263 508 G CA -0.090 44.966 45.100 -0.073 0.000 0.928 508 G HN 0.992 nan 8.290 nan 0.000 0.572 509 S N -0.097 115.569 115.700 -0.057 0.000 2.626 509 S HA 0.641 5.112 4.470 0.001 0.000 0.257 509 S C 1.972 176.650 174.600 0.130 0.000 1.288 509 S CA 0.770 58.994 58.200 0.041 0.000 0.980 509 S CB 1.046 64.297 63.200 0.084 0.000 0.975 509 S HN 2.349 nan 8.310 nan 0.000 0.577 510 A N 1.244 124.119 122.820 0.093 0.000 1.865 510 A HA 0.062 4.382 4.320 0.001 0.000 0.217 510 A C 2.505 180.174 177.584 0.142 0.000 1.191 510 A CA 2.319 54.418 52.037 0.103 0.000 0.623 510 A CB -1.904 17.135 19.000 0.066 0.000 0.826 510 A HN 1.420 nan 8.150 nan 0.000 0.444 511 A N -1.196 121.716 122.820 0.153 0.000 1.892 511 A HA -0.155 4.166 4.320 0.001 0.000 0.218 511 A C 2.100 179.796 177.584 0.188 0.000 1.188 511 A CA 1.887 54.021 52.037 0.162 0.000 0.631 511 A CB -0.888 18.230 19.000 0.196 0.000 0.822 511 A HN 0.805 nan 8.150 nan 0.000 0.447 512 F N 1.527 121.529 119.950 0.087 0.000 2.091 512 F HA -0.270 4.258 4.527 0.001 0.000 0.299 512 F C 2.139 177.968 175.800 0.048 0.000 1.103 512 F CA 2.237 60.277 58.000 0.067 0.000 1.228 512 F CB -0.242 38.783 39.000 0.042 0.000 0.984 512 F HN 0.243 nan 8.300 nan 0.000 0.477 513 N N 0.946 119.805 118.700 0.265 0.000 2.051 513 N HA -0.159 4.581 4.740 0.001 0.000 0.192 513 N C 2.111 177.643 175.510 0.038 0.000 1.049 513 N CA 1.693 54.837 53.050 0.157 0.000 0.845 513 N CB -1.274 37.355 38.487 0.237 0.000 1.031 513 N HN 0.380 nan 8.380 nan 0.000 0.425 514 A N 0.740 123.602 122.820 0.071 0.000 1.997 514 A HA -0.171 4.150 4.320 0.001 0.000 0.221 514 A C 2.480 180.069 177.584 0.008 0.000 1.172 514 A CA 2.071 54.136 52.037 0.046 0.000 0.645 514 A CB -0.623 18.412 19.000 0.060 0.000 0.813 514 A HN 0.328 nan 8.150 nan 0.000 0.454 515 S N -1.319 114.365 115.700 -0.027 0.000 2.356 515 S HA -0.045 4.425 4.470 0.001 0.000 0.219 515 S C 2.015 176.530 174.600 -0.142 0.000 1.036 515 S CA 1.273 59.435 58.200 -0.063 0.000 0.965 515 S CB -0.342 62.820 63.200 -0.062 0.000 0.864 515 S HN 0.684 nan 8.310 nan 0.000 0.471 516 M N 1.588 121.022 119.600 -0.277 0.000 2.117 516 M HA -0.099 4.382 4.480 0.001 0.000 0.262 516 M C 2.101 178.295 176.300 -0.176 0.000 1.065 516 M CA 1.384 56.489 55.300 -0.326 0.000 1.114 516 M CB -0.074 32.187 32.600 -0.565 0.000 1.361 516 M HN 0.122 nan 8.290 nan 0.000 0.408 517 R N 0.129 120.563 120.500 -0.110 0.000 2.073 517 R HA -0.109 4.231 4.340 0.001 0.000 0.234 517 R C 2.348 178.622 176.300 -0.043 0.000 1.134 517 R CA 1.554 57.621 56.100 -0.056 0.000 0.952 517 R CB -0.718 29.574 30.300 -0.013 0.000 0.850 517 R HN 0.524 nan 8.270 nan 0.000 0.433 518 A N 1.490 124.289 122.820 -0.035 0.000 1.892 518 A HA -0.203 4.117 4.320 0.001 0.000 0.218 518 A C 2.113 179.679 177.584 -0.030 0.000 1.188 518 A CA 1.412 53.438 52.037 -0.018 0.000 0.631 518 A CB -0.614 18.384 19.000 -0.003 0.000 0.822 518 A HN 0.275 nan 8.150 nan 0.000 0.447 519 L N -0.135 121.057 121.223 -0.052 0.000 2.042 519 L HA -0.105 4.235 4.340 0.001 0.000 0.210 519 L C 2.595 179.438 176.870 -0.045 0.000 1.076 519 L CA 2.414 57.223 54.840 -0.051 0.000 0.749 519 L CB -0.881 41.134 42.059 -0.074 0.000 0.893 519 L HN 0.343 nan 8.230 nan 0.000 0.432 520 A N -0.733 122.054 122.820 -0.056 0.000 2.019 520 A HA -0.253 4.067 4.320 0.001 0.000 0.219 520 A C 2.451 180.019 177.584 -0.027 0.000 1.164 520 A CA 1.858 53.869 52.037 -0.045 0.000 0.644 520 A CB -0.648 18.320 19.000 -0.053 0.000 0.805 520 A HN 0.571 nan 8.150 nan 0.000 0.449 521 K N -0.171 120.216 120.400 -0.022 0.000 2.057 521 K HA -0.150 4.170 4.320 0.001 0.000 0.206 521 K C 2.163 178.757 176.600 -0.011 0.000 1.050 521 K CA 1.939 58.219 56.287 -0.013 0.000 0.935 521 K CB -0.334 32.162 32.500 -0.007 0.000 0.715 521 K HN 0.617 nan 8.250 nan 0.000 0.439 522 T N -0.762 113.784 114.554 -0.013 0.000 2.867 522 T HA -0.027 4.323 4.350 0.001 0.000 0.268 522 T C 1.648 176.342 174.700 -0.010 0.000 1.057 522 T CA 0.704 62.797 62.100 -0.011 0.000 1.136 522 T CB -0.072 68.788 68.868 -0.012 0.000 0.874 522 T HN 0.041 nan 8.240 nan 0.000 0.466 523 K N 1.257 121.650 120.400 -0.012 0.000 2.574 523 K HA 0.105 4.426 4.320 0.001 0.000 0.193 523 K C 1.800 178.396 176.600 -0.007 0.000 1.035 523 K CA 0.731 57.012 56.287 -0.009 0.000 0.982 523 K CB -0.711 31.782 32.500 -0.012 0.000 0.795 523 K HN 0.726 nan 8.250 nan 0.000 0.491 524 G N 0.950 109.745 108.800 -0.007 0.000 2.179 524 G HA2 -0.296 3.665 3.960 0.001 0.000 0.260 524 G HA3 -0.296 3.665 3.960 0.001 0.000 0.260 524 G C 0.325 175.222 174.900 -0.005 0.000 0.977 524 G CA 0.686 45.783 45.100 -0.005 0.000 0.641 524 G HN 0.276 nan 8.290 nan 0.000 0.533 525 M N -0.394 119.202 119.600 -0.008 0.000 2.686 525 M HA 0.750 5.230 4.480 0.001 0.000 0.262 525 M C 0.437 176.732 176.300 -0.009 0.000 1.139 525 M CA -0.631 54.664 55.300 -0.008 0.000 0.928 525 M CB 1.816 34.410 32.600 -0.010 0.000 1.482 525 M HN 0.222 nan 8.290 nan 0.000 0.545 526 S N 0.384 116.079 115.700 -0.008 0.000 2.546 526 S HA 0.710 5.180 4.470 0.001 0.000 0.272 526 S C -2.057 172.538 174.600 -0.008 0.000 1.140 526 S CA -0.728 57.468 58.200 -0.007 0.000 0.920 526 S CB 1.473 64.672 63.200 -0.001 0.000 1.083 526 S HN 0.531 nan 8.310 nan 0.000 0.476 527 L N 4.363 125.579 121.223 -0.011 0.000 2.409 527 L HA 0.894 5.234 4.340 0.001 0.000 0.272 527 L C -0.508 176.357 176.870 -0.009 0.000 0.980 527 L CA 0.256 55.089 54.840 -0.012 0.000 0.826 527 L CB 1.847 43.889 42.059 -0.029 0.000 1.268 527 L HN 0.832 nan 8.230 nan 0.000 0.407 528 S N 2.231 117.924 115.700 -0.012 0.000 2.720 528 S HA 0.450 4.920 4.470 0.001 0.000 0.287 528 S C 0.329 174.858 174.600 -0.118 0.000 1.168 528 S CA -0.152 58.013 58.200 -0.058 0.000 0.832 528 S CB 1.168 64.359 63.200 -0.014 0.000 1.166 528 S HN 0.679 nan 8.310 nan 0.000 0.493 529 E N 0.487 120.486 120.200 -0.336 0.000 2.472 529 E HA -0.173 4.178 4.350 0.001 0.000 0.200 529 E C 0.623 177.015 176.600 -0.345 0.000 1.046 529 E CA 1.132 57.286 56.400 -0.411 0.000 0.871 529 E CB -0.519 28.656 29.700 -0.876 0.000 0.806 529 E HN 0.758 nan 8.360 nan 0.000 0.533 530 H N 0.910 119.922 119.070 -0.097 0.000 2.361 530 H HA 0.484 5.040 4.556 0.001 0.000 0.308 530 H C 1.045 176.356 175.328 -0.027 0.000 1.053 530 H CA 1.228 57.245 56.048 -0.051 0.000 1.377 530 H CB 0.664 30.398 29.762 -0.046 0.000 1.434 530 H HN 0.338 nan 8.280 nan 0.000 0.548 531 A N 0.203 123.082 122.820 0.098 0.000 2.490 531 A HA 0.355 4.676 4.320 0.001 0.000 0.292 531 A C -1.958 175.643 177.584 0.029 0.000 1.047 531 A CA -0.708 51.360 52.037 0.052 0.000 0.632 531 A CB 0.471 19.503 19.000 0.054 0.000 1.323 531 A HN 0.078 nan 8.150 nan 0.000 0.448 532 L N 1.565 122.799 121.223 0.018 0.000 2.272 532 L HA 0.642 4.982 4.340 0.001 0.000 0.284 532 L C 0.028 176.903 176.870 0.008 0.000 1.045 532 L CA 0.240 55.084 54.840 0.007 0.000 0.842 532 L CB 0.456 42.516 42.059 0.001 0.000 1.224 532 L HN 0.602 nan 8.230 nan 0.000 0.430 533 S N 2.385 118.089 115.700 0.007 0.000 2.652 533 S HA 0.581 5.051 4.470 0.001 0.000 0.270 533 S C 0.133 174.734 174.600 0.002 0.000 1.243 533 S CA -0.389 57.814 58.200 0.005 0.000 0.999 533 S CB 1.436 64.638 63.200 0.004 0.000 0.973 533 S HN 0.759 nan 8.310 nan 0.000 0.544 534 T N -0.015 114.541 114.554 0.002 0.000 2.883 534 T HA 0.596 4.947 4.350 0.001 0.000 0.284 534 T C -0.555 174.145 174.700 0.001 0.000 1.041 534 T CA -0.127 61.974 62.100 0.002 0.000 1.007 534 T CB 0.561 69.431 68.868 0.003 0.000 1.220 534 T HN 1.076 nan 8.240 nan 0.000 0.552 535 A N 1.708 124.529 122.820 0.001 0.000 1.562 535 A HA -0.006 4.315 4.320 0.001 0.000 0.264 535 A C 0.313 177.896 177.584 -0.000 0.000 1.128 535 A CA 0.546 52.583 52.037 0.000 0.000 1.020 535 A CB -1.946 17.055 19.000 0.001 0.000 1.050 535 A HN 0.744 nan 8.150 nan 0.000 0.248 536 V N 2.981 122.894 119.914 -0.001 0.000 2.863 536 V HA 0.308 4.428 4.120 0.001 0.000 0.307 536 V C 0.934 177.027 176.094 -0.001 0.000 1.061 536 V CA -0.468 61.832 62.300 -0.001 0.000 1.024 536 V CB 1.868 33.690 31.823 -0.001 0.000 1.049 536 V HN 0.565 nan 8.190 nan 0.000 0.471 537 V N 4.198 124.111 119.914 -0.001 0.000 2.222 537 V HA 0.281 4.402 4.120 0.001 0.000 0.253 537 V C 0.519 176.612 176.094 -0.001 0.000 1.210 537 V CA -0.134 62.165 62.300 -0.001 0.000 1.079 537 V CB -0.885 30.938 31.823 -0.001 0.000 1.265 537 V HN 0.696 nan 8.190 nan 0.000 0.494 538 R N 3.917 124.416 120.500 -0.001 0.000 2.474 538 R HA 0.461 4.802 4.340 0.001 0.000 0.295 538 R C 0.196 176.495 176.300 -0.001 0.000 0.980 538 R CA -0.481 55.619 56.100 -0.001 0.000 0.934 538 R CB 1.528 31.827 30.300 -0.001 0.000 1.101 538 R HN 0.763 nan 8.270 nan 0.000 0.469 539 N N 0.232 118.932 118.700 -0.001 0.000 2.938 539 N HA 0.172 4.912 4.740 0.001 0.000 0.335 539 N C 0.440 175.949 175.510 -0.002 0.000 1.358 539 N CA -0.510 52.539 53.050 -0.002 0.000 0.812 539 N CB -0.076 38.411 38.487 -0.001 0.000 1.233 539 N HN 0.187 nan 8.380 nan 0.000 0.593 540 T N -0.201 114.352 114.554 -0.002 0.000 2.607 540 T HA -0.222 4.129 4.350 0.001 0.000 0.267 540 T C 1.933 176.631 174.700 -0.003 0.000 1.049 540 T CA 2.751 64.849 62.100 -0.003 0.000 1.162 540 T CB -1.487 67.379 68.868 -0.003 0.000 0.863 540 T HN 0.802 nan 8.240 nan 0.000 0.424 541 H N 0.019 119.088 119.070 -0.002 0.000 2.567 541 H HA 0.443 4.999 4.556 0.001 0.000 0.276 541 H C 1.959 177.287 175.328 0.000 0.000 1.016 541 H CA 1.052 57.099 56.048 -0.001 0.000 1.186 541 H CB -1.083 28.680 29.762 0.000 0.000 1.351 541 H HN 0.687 nan 8.280 nan 0.000 0.605 542 G N -1.061 107.738 108.800 -0.001 0.000 2.176 542 G HA2 0.053 4.013 3.960 0.001 0.000 0.252 542 G HA3 0.053 4.013 3.960 0.001 0.000 0.252 542 G C 0.976 175.877 174.900 0.002 0.000 1.024 542 G CA 1.153 46.254 45.100 0.000 0.000 0.755 542 G HN 1.607 nan 8.290 nan 0.000 0.507 543 A N -0.308 122.513 122.820 0.002 0.000 2.668 543 A HA 0.751 5.071 4.320 0.001 0.000 0.223 543 A C 1.033 178.618 177.584 0.002 0.000 1.896 543 A CA 1.495 53.534 52.037 0.003 0.000 0.922 543 A CB 0.323 19.324 19.000 0.002 0.000 1.713 543 A HN 1.271 nan 8.150 nan 0.000 0.750 544 K N -2.601 117.799 120.400 0.001 0.000 2.604 544 K HA 0.427 4.747 4.320 0.001 0.000 0.313 544 K C -0.603 175.996 176.600 -0.001 0.000 1.206 544 K CA 0.326 56.613 56.287 0.000 0.000 1.059 544 K CB 0.639 33.139 32.500 0.001 0.000 1.363 544 K HN 0.714 nan 8.250 nan 0.000 0.494 545 V N 1.537 121.450 119.914 -0.001 0.000 3.565 545 V HA 0.398 4.519 4.120 0.001 0.000 0.260 545 V C 0.659 176.751 176.094 -0.002 0.000 1.231 545 V CA 1.310 63.609 62.300 -0.002 0.000 1.100 545 V CB 0.781 32.603 31.823 -0.001 0.000 0.807 545 V HN 0.516 nan 8.190 nan 0.000 0.454 546 G N 0.157 108.955 108.800 -0.003 0.000 2.542 546 G HA2 0.611 4.571 3.960 0.001 0.000 0.311 546 G HA3 0.611 4.571 3.960 0.001 0.000 0.311 546 G C -2.259 172.639 174.900 -0.004 0.000 1.298 546 G CA -0.714 44.385 45.100 -0.003 0.000 0.973 546 G HN 0.086 nan 8.290 nan 0.000 0.487 547 P HA 0.400 nan 4.420 nan 0.000 0.309 547 P C 0.622 177.919 177.300 -0.004 0.000 1.423 547 P CA 0.604 63.701 63.100 -0.006 0.000 0.814 547 P CB 0.602 32.297 31.700 -0.009 0.000 1.900 548 G N -1.985 106.813 108.800 -0.003 0.000 2.430 548 G HA2 0.397 4.357 3.960 0.001 0.000 0.300 548 G HA3 0.397 4.357 3.960 0.001 0.000 0.300 548 G C -1.679 173.221 174.900 0.001 0.000 1.330 548 G CA -0.810 44.289 45.100 -0.001 0.000 0.813 548 G HN 0.486 nan 8.290 nan 0.000 0.487 549 R N 0.457 120.958 120.500 0.003 0.000 2.215 549 R HA 0.550 4.890 4.340 0.001 0.000 0.336 549 R C -0.241 176.064 176.300 0.007 0.000 0.996 549 R CA -0.417 55.686 56.100 0.005 0.000 0.847 549 R CB 0.981 31.284 30.300 0.005 0.000 1.127 549 R HN 0.319 nan 8.270 nan 0.000 0.465 550 V N 6.742 126.661 119.914 0.008 0.000 2.599 550 V HA 0.015 4.135 4.120 0.001 0.000 0.300 550 V C 0.599 176.702 176.094 0.014 0.000 1.034 550 V CA 0.262 62.569 62.300 0.012 0.000 1.115 550 V CB 0.591 32.423 31.823 0.015 0.000 0.934 550 V HN 0.648 nan 8.190 nan 0.000 0.485 551 L N 7.477 128.709 121.223 0.014 0.000 2.343 551 L HA 0.454 4.795 4.340 0.001 0.000 0.275 551 L C -1.944 174.937 176.870 0.018 0.000 1.056 551 L CA -1.841 53.008 54.840 0.015 0.000 0.804 551 L CB 1.321 43.389 42.059 0.014 0.000 1.203 551 L HN 0.456 nan 8.230 nan 0.000 0.440 552 P HA 0.053 nan 4.420 nan 0.000 0.269 552 P C -0.428 176.885 177.300 0.022 0.000 1.252 552 P CA -0.131 62.982 63.100 0.022 0.000 0.780 552 P CB 0.300 32.013 31.700 0.022 0.000 0.829 553 T N 0.952 115.518 114.554 0.020 0.000 3.390 553 T HA 0.350 4.701 4.350 0.001 0.000 0.351 553 T C -2.047 172.661 174.700 0.013 0.000 1.759 553 T CA -1.985 60.127 62.100 0.020 0.000 1.561 553 T CB 0.669 69.549 68.868 0.020 0.000 1.011 553 T HN 0.042 nan 8.240 nan 0.000 0.689 554 P HA -0.064 nan 4.420 nan 0.000 0.215 554 P C 0.999 178.306 177.300 0.011 0.000 1.157 554 P CA 1.341 64.448 63.100 0.013 0.000 0.868 554 P CB 0.112 31.826 31.700 0.024 0.000 0.788 555 T N -5.012 109.547 114.554 0.009 0.000 2.883 555 T HA 0.345 4.696 4.350 0.001 0.000 0.284 555 T C 0.917 175.623 174.700 0.009 0.000 1.041 555 T CA -0.782 61.318 62.100 -0.001 0.000 1.007 555 T CB 1.633 70.484 68.868 -0.027 0.000 1.220 555 T HN -0.109 nan 8.240 nan 0.000 0.552 556 E N 0.160 120.367 120.200 0.012 0.000 2.047 556 E HA -0.087 4.264 4.350 0.001 0.000 0.191 556 E C 2.008 178.734 176.600 0.210 0.000 0.987 556 E CA 0.876 57.357 56.400 0.135 0.000 0.799 556 E CB -0.084 29.746 29.700 0.217 0.000 0.752 556 E HN 0.577 nan 8.360 nan 0.000 0.449 557 K N 0.794 121.149 120.400 -0.075 0.000 2.228 557 K HA -0.206 4.114 4.320 0.001 0.000 0.205 557 K C 1.605 178.265 176.600 0.100 0.000 1.045 557 K CA 1.380 57.588 56.287 -0.132 0.000 0.931 557 K CB -0.055 32.224 32.500 -0.368 0.000 0.727 557 K HN 0.178 nan 8.250 nan 0.000 0.458 558 D N 0.341 120.786 120.400 0.076 0.000 2.084 558 D HA -0.125 4.515 4.640 0.001 0.000 0.196 558 D C 2.055 178.426 176.300 0.118 0.000 0.985 558 D CA 1.078 55.126 54.000 0.079 0.000 0.826 558 D CB -0.293 40.532 40.800 0.043 0.000 0.978 558 D HN -0.055 nan 8.370 nan 0.000 0.456 559 V N 1.196 121.185 119.914 0.126 0.000 2.278 559 V HA -0.283 3.838 4.120 0.001 0.000 0.251 559 V C 2.301 178.426 176.094 0.051 0.000 1.062 559 V CA 1.547 63.882 62.300 0.059 0.000 1.038 559 V CB -0.725 31.103 31.823 0.008 0.000 0.646 559 V HN 0.047 nan 8.190 nan 0.000 0.447 560 F N 0.148 120.152 119.950 0.089 0.000 2.051 560 F HA -0.155 4.373 4.527 0.001 0.000 0.296 560 F C 2.668 178.507 175.800 0.065 0.000 1.122 560 F CA 2.258 60.320 58.000 0.103 0.000 1.201 560 F CB -0.654 38.450 39.000 0.174 0.000 0.978 560 F HN -0.050 nan 8.300 nan 0.000 0.472 561 R N 0.886 121.543 120.500 0.262 0.000 2.094 561 R HA -0.196 4.145 4.340 0.001 0.000 0.239 561 R C 1.953 178.308 176.300 0.092 0.000 1.137 561 R CA 1.736 57.923 56.100 0.144 0.000 0.943 561 R CB -0.765 29.593 30.300 0.097 0.000 0.850 561 R HN 0.313 nan 8.270 nan 0.000 0.433 562 L N 0.909 122.176 121.223 0.073 0.000 2.633 562 L HA -0.078 4.262 4.340 0.001 0.000 0.235 562 L C 1.394 178.280 176.870 0.027 0.000 1.163 562 L CA 0.426 55.290 54.840 0.041 0.000 0.859 562 L CB -0.012 42.065 42.059 0.031 0.000 0.973 562 L HN 0.349 nan 8.230 nan 0.000 0.451 563 L N -1.086 120.158 121.223 0.035 0.000 2.966 563 L HA 0.291 4.631 4.340 0.001 0.000 0.262 563 L C 1.233 178.122 176.870 0.031 0.000 1.165 563 L CA 0.089 54.935 54.840 0.010 0.000 0.978 563 L CB 0.533 42.569 42.059 -0.039 0.000 1.337 563 L HN 0.306 nan 8.230 nan 0.000 0.563 564 G N 1.492 110.327 108.800 0.059 0.000 2.221 564 G HA2 -0.267 3.693 3.960 0.001 0.000 0.265 564 G HA3 -0.267 3.693 3.960 0.001 0.000 0.265 564 G C -0.190 174.762 174.900 0.087 0.000 1.041 564 G CA 0.219 45.357 45.100 0.063 0.000 0.807 564 G HN 0.241 nan 8.290 nan 0.000 0.502 565 L N 0.516 121.825 121.223 0.144 0.000 2.354 565 L HA 0.615 4.955 4.340 0.001 0.000 0.269 565 L C -1.790 175.259 176.870 0.297 0.000 1.005 565 L CA -2.507 52.461 54.840 0.213 0.000 0.819 565 L CB 2.457 44.660 42.059 0.241 0.000 1.311 565 L HN -0.041 nan 8.230 nan 0.000 0.423 566 P HA 0.025 nan 4.420 nan 0.000 0.277 566 P C -1.247 176.074 177.300 0.034 0.000 1.240 566 P CA -0.322 62.858 63.100 0.133 0.000 0.798 566 P CB 0.690 32.435 31.700 0.075 0.000 0.979 567 Y N 2.753 122.871 120.300 -0.303 0.000 2.496 567 Y HA 0.115 4.666 4.550 0.001 0.000 0.334 567 Y C 0.593 176.169 175.900 -0.540 0.000 1.080 567 Y CA -0.171 57.472 58.100 -0.761 0.000 1.355 567 Y CB 0.453 38.622 38.460 -0.486 0.000 1.193 567 Y HN 0.229 nan 8.280 nan 0.000 0.523 568 R N 5.524 125.355 120.500 -1.115 0.000 2.229 568 R HA 0.148 4.488 4.340 0.001 0.000 0.332 568 R C -0.463 175.265 176.300 -0.953 0.000 0.989 568 R CA -0.907 54.793 56.100 -0.667 0.000 0.842 568 R CB 0.907 31.124 30.300 -0.139 0.000 1.119 568 R HN 0.666 nan 8.270 nan 0.000 0.456 569 E N 3.650 123.392 120.200 -0.764 0.000 2.442 569 E HA -0.054 4.296 4.350 0.001 0.000 0.262 569 E C -1.605 174.734 176.600 -0.434 0.000 1.004 569 E CA -1.487 54.556 56.400 -0.595 0.000 0.928 569 E CB 0.433 29.935 29.700 -0.330 0.000 0.937 569 E HN 0.346 nan 8.360 nan 0.000 0.446 570 P HA -0.257 nan 4.420 nan 0.000 0.218 570 P C 0.983 178.108 177.300 -0.292 0.000 1.147 570 P CA 2.197 65.124 63.100 -0.289 0.000 0.827 570 P CB 0.209 31.799 31.700 -0.182 0.000 0.778 571 A N 0.062 122.728 122.820 -0.258 0.000 1.877 571 A HA -0.200 4.121 4.320 0.001 0.000 0.216 571 A C 1.523 178.935 177.584 -0.287 0.000 1.186 571 A CA 1.392 53.287 52.037 -0.238 0.000 0.620 571 A CB -0.946 17.937 19.000 -0.196 0.000 0.822 571 A HN 0.262 nan 8.150 nan 0.000 0.443 572 E N -0.396 119.620 120.200 -0.305 0.000 2.320 572 E HA 0.163 4.513 4.350 0.001 0.000 0.234 572 E C -0.112 176.284 176.600 -0.341 0.000 1.290 572 E CA -0.162 56.036 56.400 -0.337 0.000 1.545 572 E CB 0.099 29.643 29.700 -0.261 0.000 1.379 572 E HN 0.454 nan 8.360 nan 0.000 0.437 573 R N 0.470 120.732 120.500 -0.397 0.000 2.662 573 R HA 0.093 4.433 4.340 0.001 0.000 0.396 573 R C 0.031 176.165 176.300 -0.276 0.000 1.096 573 R CA -0.095 55.717 56.100 -0.479 0.000 1.081 573 R CB 0.468 30.185 30.300 -0.971 0.000 1.382 573 R HN 0.046 nan 8.270 nan 0.000 0.580 574 D N 0.356 120.571 120.400 -0.307 0.000 2.323 574 D HA -0.015 4.625 4.640 0.001 0.000 0.209 574 D C 0.280 176.726 176.300 0.243 0.000 0.973 574 D CA 0.969 54.908 54.000 -0.103 0.000 0.874 574 D CB 0.273 40.934 40.800 -0.231 0.000 0.930 574 D HN 0.255 nan 8.370 nan 0.000 0.521 575 W N 0.000 121.389 121.300 0.149 0.000 2.388 575 W HA 0.000 4.660 4.660 0.001 0.000 0.303 575 W CA 0.000 57.438 57.345 0.156 0.000 1.226 575 W CB 0.000 29.513 29.460 0.089 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535