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 3hb0_1_D DATA FIRST_RESID 268 DATA SEQUENCE ERVFVWDLDE TIIIFHSLLT GTFASRYGKD TTTSVRIGLM MEEMIFNLAD DATA SEQUENCE THLFFNDLED CDQIHVDDVS SDDNGQDLST YNFSADGFHX XXXXXXXXXX DATA SEQUENCE XXXXGGVDWM RKLAFRYRRV KEMYNTYKNN VGGLIGTPKR ETWLQLRAEL DATA SEQUENCE EALTDLWLTH SLKALNLINS RPNCVNVLVT TTQLIPALAK VLLYGLGSVF DATA SEQUENCE PIENIYSATK TGKESCFERI MQRFGRKAVY VVIGDGVEEE QGAKKHNMPF DATA SEQUENCE WRISCHADLE ALRHALELEY L 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 268 E HA 0.000 nan 4.350 nan 0.000 0.291 268 E C 0.000 176.465 176.600 -0.225 0.000 1.382 268 E CA 0.000 56.330 56.400 -0.117 0.000 0.976 268 E CB 0.000 29.645 29.700 -0.091 0.000 0.812 269 R N 2.439 122.775 120.500 -0.274 0.000 2.621 269 R HA 0.677 5.018 4.340 0.002 0.000 0.284 269 R C -1.266 174.697 176.300 -0.562 0.000 0.998 269 R CA -1.119 54.693 56.100 -0.481 0.000 0.895 269 R CB 2.366 32.364 30.300 -0.504 0.000 1.195 269 R HN 0.234 nan 8.270 nan 0.000 0.450 270 V N 4.299 123.747 119.914 -0.776 0.000 2.350 270 V HA 0.388 4.509 4.120 0.002 0.000 0.285 270 V C -0.799 174.958 176.094 -0.561 0.000 1.014 270 V CA -0.625 61.287 62.300 -0.647 0.000 0.831 270 V CB 1.060 32.393 31.823 -0.817 0.000 1.000 270 V HN 0.542 nan 8.190 nan 0.000 0.433 271 F N 3.978 123.813 119.950 -0.192 0.000 2.404 271 F HA 0.409 4.937 4.527 0.002 0.000 0.358 271 F C 0.413 176.156 175.800 -0.096 0.000 1.120 271 F CA -0.521 57.346 58.000 -0.220 0.000 1.144 271 F CB 1.433 40.287 39.000 -0.244 0.000 1.133 271 F HN 0.200 nan 8.300 nan 0.000 0.495 272 V N 4.063 123.948 119.914 -0.048 0.000 2.288 272 V HA 0.115 4.236 4.120 0.002 0.000 0.266 272 V C -0.540 175.610 176.094 0.092 0.000 1.048 272 V CA -1.014 61.308 62.300 0.036 0.000 0.842 272 V CB -0.649 31.057 31.823 -0.196 0.000 1.064 272 V HN 0.612 nan 8.190 nan 0.000 0.472 273 W N 2.343 123.779 121.300 0.227 0.000 2.313 273 W HA 0.470 5.131 4.660 0.002 0.000 0.328 273 W C 0.465 177.113 176.519 0.216 0.000 1.197 273 W CA -0.167 57.322 57.345 0.240 0.000 1.235 273 W CB 0.669 30.321 29.460 0.320 0.000 1.158 273 W HN 0.517 nan 8.180 nan 0.000 0.578 274 D N 1.193 121.896 120.400 0.506 0.000 2.340 274 D HA 0.204 4.845 4.640 0.002 0.000 0.251 274 D C 0.195 176.685 176.300 0.317 0.000 1.080 274 D CA -0.417 53.803 54.000 0.367 0.000 0.971 274 D CB 1.542 42.549 40.800 0.345 0.000 1.137 274 D HN 0.247 nan 8.370 nan 0.000 0.475 275 L N 1.216 122.554 121.223 0.190 0.000 2.296 275 L HA 0.312 4.653 4.340 0.002 0.000 0.193 275 L C -0.188 176.729 176.870 0.079 0.000 1.123 275 L CA 0.721 55.619 54.840 0.097 0.000 0.805 275 L CB -0.332 41.732 42.059 0.008 0.000 1.004 275 L HN 0.397 nan 8.230 nan 0.000 0.478 276 D N 1.868 122.319 120.400 0.086 0.000 2.401 276 D HA 0.080 4.721 4.640 0.002 0.000 0.254 276 D C 0.184 176.536 176.300 0.086 0.000 1.192 276 D CA 0.449 54.499 54.000 0.085 0.000 0.885 276 D CB 0.979 41.875 40.800 0.161 0.000 1.147 276 D HN 0.237 nan 8.370 nan 0.000 0.478 277 E N 0.273 120.466 120.200 -0.011 0.000 2.971 277 E HA -0.196 4.155 4.350 0.002 0.000 0.278 277 E C 0.391 177.117 176.600 0.210 0.000 1.009 277 E CA 1.260 57.642 56.400 -0.031 0.000 0.862 277 E CB -1.371 28.360 29.700 0.052 0.000 1.436 277 E HN 0.509 nan 8.360 nan 0.000 0.434 278 T N -2.051 112.677 114.554 0.290 0.000 3.400 278 T HA 0.349 4.700 4.350 0.002 0.000 0.228 278 T C 1.631 176.694 174.700 0.604 0.000 0.992 278 T CA 0.387 62.789 62.100 0.502 0.000 1.222 278 T CB 0.073 69.211 68.868 0.450 0.000 1.236 278 T HN 0.079 nan 8.240 nan 0.000 0.357 279 I N 1.761 122.562 120.570 0.384 0.000 2.480 279 I HA 0.252 4.423 4.170 0.002 0.000 0.251 279 I C 0.765 177.018 176.117 0.226 0.000 1.124 279 I CA 0.739 62.205 61.300 0.276 0.000 1.444 279 I CB 0.196 38.246 38.000 0.083 0.000 1.098 279 I HN 0.332 nan 8.210 nan 0.000 0.428 280 I N -2.389 118.166 120.570 -0.025 0.000 3.042 280 I HA 0.466 4.637 4.170 0.002 0.000 0.310 280 I C -1.069 174.752 176.117 -0.494 0.000 1.117 280 I CA -0.885 60.252 61.300 -0.271 0.000 1.003 280 I CB 2.813 40.468 38.000 -0.576 0.000 1.228 280 I HN -0.305 nan 8.210 nan 0.000 0.443 281 I N 4.207 124.482 120.570 -0.492 0.000 2.382 281 I HA 0.367 4.538 4.170 0.002 0.000 0.285 281 I C -0.664 175.358 176.117 -0.158 0.000 1.007 281 I CA -0.009 60.972 61.300 -0.531 0.000 1.142 281 I CB 1.165 38.677 38.000 -0.813 0.000 1.289 281 I HN 0.884 nan 8.210 nan 0.000 0.453 282 F N 5.429 125.217 119.950 -0.270 0.000 1.806 282 F HA 0.153 4.681 4.527 0.002 0.000 0.245 282 F C 1.774 177.486 175.800 -0.147 0.000 1.158 282 F CA 0.656 58.549 58.000 -0.179 0.000 1.289 282 F CB 0.065 38.932 39.000 -0.222 0.000 1.718 282 F HN 0.455 nan 8.300 nan 0.000 0.480 283 H N 0.543 119.259 119.070 -0.589 0.000 2.421 283 H HA -0.059 4.498 4.556 0.002 0.000 0.298 283 H C 2.314 177.461 175.328 -0.303 0.000 1.087 283 H CA 2.257 57.964 56.048 -0.569 0.000 1.330 283 H CB 0.008 29.628 29.762 -0.237 0.000 1.388 283 H HN 0.350 nan 8.280 nan 0.000 0.526 284 S N 0.106 115.764 115.700 -0.070 0.000 2.507 284 S HA -0.078 4.393 4.470 0.002 0.000 0.235 284 S C 1.830 176.450 174.600 0.034 0.000 0.988 284 S CA 0.642 58.859 58.200 0.027 0.000 0.944 284 S CB -0.297 62.970 63.200 0.113 0.000 0.762 284 S HN 0.365 nan 8.310 nan 0.000 0.526 285 L N 0.057 121.214 121.223 -0.111 0.000 2.270 285 L HA 0.192 4.533 4.340 0.002 0.000 0.210 285 L C 2.212 179.048 176.870 -0.057 0.000 1.104 285 L CA 0.623 55.421 54.840 -0.071 0.000 0.804 285 L CB -0.370 41.603 42.059 -0.143 0.000 0.937 285 L HN 0.329 nan 8.230 nan 0.000 0.450 286 L N -0.826 120.317 121.223 -0.133 0.000 2.249 286 L HA -0.027 4.314 4.340 0.002 0.000 0.207 286 L C 2.559 179.417 176.870 -0.019 0.000 1.090 286 L CA 1.197 55.983 54.840 -0.090 0.000 0.802 286 L CB -0.553 41.407 42.059 -0.164 0.000 0.947 286 L HN 0.323 nan 8.230 nan 0.000 0.453 287 T N -3.741 110.814 114.554 0.001 0.000 3.081 287 T HA 0.168 4.519 4.350 0.002 0.000 0.255 287 T C 1.570 176.298 174.700 0.046 0.000 1.113 287 T CA 0.614 62.731 62.100 0.028 0.000 1.082 287 T CB 0.443 69.332 68.868 0.035 0.000 0.939 287 T HN 0.444 nan 8.240 nan 0.000 0.506 288 G N 1.242 110.082 108.800 0.065 0.000 2.205 288 G HA2 -0.376 3.585 3.960 0.002 0.000 0.261 288 G HA3 -0.376 3.585 3.960 0.002 0.000 0.261 288 G C 1.174 176.134 174.900 0.100 0.000 0.980 288 G CA 1.169 46.319 45.100 0.083 0.000 0.632 288 G HN 0.986 nan 8.290 nan 0.000 0.533 289 T N -2.204 112.416 114.554 0.109 0.000 2.951 289 T HA 0.105 4.456 4.350 0.002 0.000 0.268 289 T C 1.970 176.767 174.700 0.161 0.000 1.073 289 T CA 1.615 63.779 62.100 0.107 0.000 1.134 289 T CB -0.206 68.722 68.868 0.100 0.000 0.884 289 T HN 0.754 nan 8.240 nan 0.000 0.479 290 F N 2.699 122.717 119.950 0.114 0.000 2.113 290 F HA 0.227 4.755 4.527 0.002 0.000 0.297 290 F C 2.615 178.568 175.800 0.256 0.000 1.103 290 F CA 0.908 59.044 58.000 0.226 0.000 1.248 290 F CB -0.866 38.209 39.000 0.124 0.000 0.999 290 F HN 0.250 nan 8.300 nan 0.000 0.475 291 A N 0.047 122.954 122.820 0.146 0.000 1.902 291 A HA -0.188 4.133 4.320 0.002 0.000 0.217 291 A C 2.377 179.936 177.584 -0.042 0.000 1.181 291 A CA 2.283 54.339 52.037 0.033 0.000 0.623 291 A CB -1.452 17.627 19.000 0.132 0.000 0.818 291 A HN 0.552 nan 8.150 nan 0.000 0.443 292 S N -0.045 115.646 115.700 -0.014 0.000 2.368 292 S HA -0.171 4.300 4.470 0.002 0.000 0.224 292 S C 2.010 176.548 174.600 -0.103 0.000 1.029 292 S CA 1.217 59.395 58.200 -0.037 0.000 0.988 292 S CB -0.464 62.728 63.200 -0.013 0.000 0.838 292 S HN 0.601 nan 8.310 nan 0.000 0.462 293 R N -0.214 120.188 120.500 -0.163 0.000 2.115 293 R HA 0.070 4.411 4.340 0.002 0.000 0.230 293 R C 1.177 177.158 176.300 -0.533 0.000 1.111 293 R CA 1.453 57.351 56.100 -0.337 0.000 0.976 293 R CB -0.302 29.755 30.300 -0.405 0.000 0.870 293 R HN 0.564 nan 8.270 nan 0.000 0.445 294 Y N -0.695 119.446 120.300 -0.265 0.000 2.507 294 Y HA 0.279 4.830 4.550 0.001 0.000 0.254 294 Y C 1.093 176.888 175.900 -0.176 0.000 1.171 294 Y CA 0.060 58.007 58.100 -0.255 0.000 1.238 294 Y CB 1.011 39.176 38.460 -0.491 0.000 1.148 294 Y HN 0.156 nan 8.280 nan 0.000 0.525 295 G N 1.384 110.152 108.800 -0.055 0.000 2.314 295 G HA2 -0.298 3.663 3.960 0.002 0.000 0.292 295 G HA3 -0.298 3.663 3.960 0.002 0.000 0.292 295 G C -0.164 174.744 174.900 0.012 0.000 1.059 295 G CA 0.064 45.155 45.100 -0.015 0.000 0.982 295 G HN 0.186 nan 8.290 nan 0.000 0.505 296 K N -0.010 120.393 120.400 0.005 0.000 2.238 296 K HA 0.470 4.791 4.320 0.002 0.000 0.239 296 K C 0.135 176.779 176.600 0.074 0.000 0.987 296 K CA -0.973 55.352 56.287 0.063 0.000 0.857 296 K CB 0.857 33.432 32.500 0.125 0.000 1.154 296 K HN 0.178 nan 8.250 nan 0.000 0.439 297 D N 1.080 121.532 120.400 0.086 0.000 2.412 297 D HA -0.074 4.567 4.640 0.002 0.000 0.257 297 D C 0.497 176.850 176.300 0.088 0.000 1.217 297 D CA 0.435 54.479 54.000 0.073 0.000 0.897 297 D CB 0.933 41.772 40.800 0.065 0.000 1.132 297 D HN 0.669 nan 8.370 nan 0.000 0.493 298 T N 0.845 115.443 114.554 0.072 0.000 2.759 298 T HA -0.191 4.161 4.350 0.002 0.000 0.269 298 T C 1.788 176.531 174.700 0.071 0.000 1.042 298 T CA 1.476 63.623 62.100 0.077 0.000 1.140 298 T CB -0.286 68.615 68.868 0.056 0.000 0.864 298 T HN 0.346 nan 8.240 nan 0.000 0.455 299 T N 1.768 116.356 114.554 0.056 0.000 2.777 299 T HA -0.051 4.300 4.350 0.002 0.000 0.266 299 T C 2.242 176.972 174.700 0.050 0.000 1.040 299 T CA 1.734 63.862 62.100 0.047 0.000 1.141 299 T CB -0.821 68.069 68.868 0.036 0.000 0.868 299 T HN 0.539 nan 8.240 nan 0.000 0.444 300 T N 1.757 116.346 114.554 0.057 0.000 2.788 300 T HA -0.071 4.280 4.350 0.002 0.000 0.268 300 T C 2.389 177.127 174.700 0.063 0.000 1.044 300 T CA 1.213 63.346 62.100 0.055 0.000 1.139 300 T CB -0.315 68.590 68.868 0.062 0.000 0.867 300 T HN 0.282 nan 8.240 nan 0.000 0.454 301 S N 1.351 117.107 115.700 0.093 0.000 2.348 301 S HA -0.113 4.358 4.470 0.002 0.000 0.221 301 S C 2.537 177.170 174.600 0.055 0.000 1.033 301 S CA 1.492 59.754 58.200 0.103 0.000 1.010 301 S CB -0.564 62.753 63.200 0.196 0.000 0.891 301 S HN 0.561 nan 8.310 nan 0.000 0.442 302 V N 0.946 120.891 119.914 0.052 0.000 2.515 302 V HA -0.047 4.074 4.120 0.002 0.000 0.250 302 V C 2.240 178.352 176.094 0.031 0.000 1.058 302 V CA 1.586 63.905 62.300 0.030 0.000 1.064 302 V CB -0.860 30.981 31.823 0.030 0.000 0.675 302 V HN 0.287 nan 8.190 nan 0.000 0.461 303 R N 0.370 120.891 120.500 0.035 0.000 2.080 303 R HA -0.102 4.239 4.340 0.002 0.000 0.236 303 R C 2.342 178.663 176.300 0.035 0.000 1.137 303 R CA 2.512 58.632 56.100 0.033 0.000 0.943 303 R CB -0.367 29.951 30.300 0.029 0.000 0.846 303 R HN 0.569 nan 8.270 nan 0.000 0.431 304 I N -0.227 120.361 120.570 0.029 0.000 2.252 304 I HA -0.174 3.997 4.170 0.002 0.000 0.245 304 I C 2.499 178.652 176.117 0.059 0.000 1.102 304 I CA 1.354 62.669 61.300 0.025 0.000 1.385 304 I CB -0.672 37.328 38.000 0.000 0.000 1.064 304 I HN 0.404 nan 8.210 nan 0.000 0.414 305 G N 1.231 110.063 108.800 0.053 0.000 2.446 305 G HA2 -0.215 3.746 3.960 0.002 0.000 0.217 305 G HA3 -0.215 3.746 3.960 0.002 0.000 0.217 305 G C 1.715 176.707 174.900 0.153 0.000 1.168 305 G CA 0.576 45.726 45.100 0.084 0.000 0.771 305 G HN 0.256 nan 8.290 nan 0.000 0.551 306 L N -0.339 120.938 121.223 0.090 0.000 2.046 306 L HA -0.067 4.274 4.340 0.002 0.000 0.208 306 L C 3.106 180.048 176.870 0.121 0.000 1.077 306 L CA 1.114 56.015 54.840 0.102 0.000 0.747 306 L CB -0.300 41.795 42.059 0.061 0.000 0.896 306 L HN 0.242 nan 8.230 nan 0.000 0.432 307 M N -1.731 117.925 119.600 0.093 0.000 2.159 307 M HA -0.224 4.257 4.480 0.002 0.000 0.263 307 M C 2.349 178.702 176.300 0.089 0.000 1.063 307 M CA 1.530 56.876 55.300 0.076 0.000 1.110 307 M CB -0.178 32.449 32.600 0.046 0.000 1.374 307 M HN 0.252 nan 8.290 nan 0.000 0.411 308 M N -0.106 119.566 119.600 0.121 0.000 2.156 308 M HA -0.171 4.310 4.480 0.002 0.000 0.264 308 M C 1.994 178.334 176.300 0.067 0.000 1.067 308 M CA 1.674 57.026 55.300 0.086 0.000 1.131 308 M CB -0.916 31.765 32.600 0.135 0.000 1.368 308 M HN 0.318 nan 8.290 nan 0.000 0.416 309 E N 0.159 120.531 120.200 0.286 0.000 2.058 309 E HA -0.296 4.055 4.350 0.002 0.000 0.194 309 E C 1.732 178.489 176.600 0.261 0.000 0.997 309 E CA 1.978 58.597 56.400 0.364 0.000 0.801 309 E CB -0.034 29.955 29.700 0.481 0.000 0.746 309 E HN 0.443 nan 8.360 nan 0.000 0.450 310 E N 0.537 120.846 120.200 0.181 0.000 2.049 310 E HA -0.232 4.119 4.350 0.002 0.000 0.198 310 E C 2.029 178.675 176.600 0.076 0.000 1.007 310 E CA 2.247 58.725 56.400 0.129 0.000 0.809 310 E CB -0.256 29.495 29.700 0.086 0.000 0.749 310 E HN 0.381 nan 8.360 nan 0.000 0.450 311 M N -0.372 119.242 119.600 0.023 0.000 2.319 311 M HA -0.024 4.457 4.480 0.002 0.000 0.265 311 M C 2.208 178.430 176.300 -0.129 0.000 1.068 311 M CA 0.945 56.217 55.300 -0.047 0.000 1.118 311 M CB -0.205 32.373 32.600 -0.037 0.000 1.395 311 M HN 0.174 nan 8.290 nan 0.000 0.435 312 I N -0.382 120.085 120.570 -0.172 0.000 2.110 312 I HA -0.240 3.931 4.170 0.002 0.000 0.236 312 I C 1.864 177.733 176.117 -0.414 0.000 1.068 312 I CA 1.563 62.636 61.300 -0.379 0.000 1.333 312 I CB -0.382 37.249 38.000 -0.615 0.000 1.054 312 I HN 0.108 nan 8.210 nan 0.000 0.402 313 F N 0.556 120.419 119.950 -0.145 0.000 2.604 313 F HA -0.098 4.430 4.527 0.002 0.000 0.298 313 F C 2.243 178.009 175.800 -0.057 0.000 1.131 313 F CA 0.732 58.657 58.000 -0.125 0.000 1.457 313 F CB -0.555 38.425 39.000 -0.034 0.000 1.095 313 F HN 0.180 nan 8.300 nan 0.000 0.574 314 N N 0.519 119.258 118.700 0.065 0.000 2.333 314 N HA -0.076 4.666 4.740 0.002 0.000 0.178 314 N C 2.015 177.520 175.510 -0.009 0.000 1.018 314 N CA 0.493 53.567 53.050 0.039 0.000 0.882 314 N CB 0.045 38.542 38.487 0.018 0.000 0.984 314 N HN 0.368 nan 8.380 nan 0.000 0.434 315 L N 0.837 122.005 121.223 -0.092 0.000 2.109 315 L HA -0.025 4.316 4.340 0.002 0.000 0.207 315 L C 2.333 179.139 176.870 -0.107 0.000 1.086 315 L CA 1.085 55.848 54.840 -0.129 0.000 0.760 315 L CB -0.299 41.598 42.059 -0.270 0.000 0.910 315 L HN 0.059 nan 8.230 nan 0.000 0.437 316 A N -0.067 122.654 122.820 -0.165 0.000 1.858 316 A HA -0.245 4.076 4.320 0.002 0.000 0.216 316 A C 1.893 179.482 177.584 0.008 0.000 1.190 316 A CA 1.996 53.939 52.037 -0.156 0.000 0.617 316 A CB -0.755 18.003 19.000 -0.402 0.000 0.827 316 A HN 0.473 nan 8.150 nan 0.000 0.443 317 D N -0.472 119.986 120.400 0.097 0.000 2.092 317 D HA -0.102 4.539 4.640 0.002 0.000 0.193 317 D C 2.061 178.319 176.300 -0.070 0.000 0.994 317 D CA 2.063 56.124 54.000 0.101 0.000 0.828 317 D CB -0.858 40.021 40.800 0.131 0.000 0.963 317 D HN 0.410 nan 8.370 nan 0.000 0.450 318 T N -0.442 114.052 114.554 -0.100 0.000 2.867 318 T HA -0.105 4.246 4.350 0.002 0.000 0.268 318 T C 1.077 175.411 174.700 -0.611 0.000 1.057 318 T CA 1.238 63.158 62.100 -0.299 0.000 1.136 318 T CB -0.071 68.646 68.868 -0.251 0.000 0.874 318 T HN 0.296 nan 8.240 nan 0.000 0.466 319 H N -1.157 117.696 119.070 -0.361 0.000 3.440 319 H HA 0.438 4.995 4.556 0.002 0.000 0.259 319 H C 0.923 175.867 175.328 -0.641 0.000 1.120 319 H CA -0.030 55.727 56.048 -0.486 0.000 1.191 319 H CB 0.430 29.971 29.762 -0.369 0.000 1.537 319 H HN 0.152 nan 8.280 nan 0.000 0.547 320 L N 0.053 121.039 121.223 -0.396 0.000 3.014 320 L HA 0.240 4.581 4.340 0.002 0.000 0.263 320 L C -0.435 176.341 176.870 -0.156 0.000 1.207 320 L CA -0.241 54.420 54.840 -0.298 0.000 1.017 320 L CB -0.103 41.881 42.059 -0.125 0.000 1.360 320 L HN 0.108 nan 8.230 nan 0.000 0.560 321 F N -2.137 117.729 119.950 -0.139 0.000 3.090 321 F HA -0.323 4.205 4.527 0.002 0.000 0.282 321 F C 1.504 177.287 175.800 -0.029 0.000 0.923 321 F CA 0.188 58.100 58.000 -0.147 0.000 0.977 321 F CB -2.448 36.368 39.000 -0.306 0.000 0.954 321 F HN 0.125 nan 8.300 nan 0.000 0.695 322 F N 1.532 121.481 119.950 -0.001 0.000 2.161 322 F HA -0.194 4.335 4.527 0.002 0.000 0.300 322 F C 2.135 177.986 175.800 0.084 0.000 1.089 322 F CA 2.334 60.360 58.000 0.044 0.000 1.282 322 F CB -0.398 38.642 39.000 0.066 0.000 1.010 322 F HN 0.111 nan 8.300 nan 0.000 0.485 323 N N 0.528 119.234 118.700 0.011 0.000 2.149 323 N HA -0.184 4.557 4.740 0.002 0.000 0.188 323 N C 1.354 176.851 175.510 -0.023 0.000 1.019 323 N CA 1.704 54.714 53.050 -0.065 0.000 0.857 323 N CB -0.414 38.092 38.487 0.031 0.000 0.997 323 N HN 0.364 nan 8.380 nan 0.000 0.426 324 D N 0.284 120.713 120.400 0.049 0.000 2.213 324 D HA 0.047 4.688 4.640 0.002 0.000 0.205 324 D C 1.805 178.171 176.300 0.111 0.000 0.961 324 D CA 0.491 54.554 54.000 0.106 0.000 0.853 324 D CB 0.129 40.903 40.800 -0.043 0.000 0.967 324 D HN 0.281 nan 8.370 nan 0.000 0.496 325 L N 0.200 121.442 121.223 0.031 0.000 2.616 325 L HA 0.215 4.556 4.340 0.002 0.000 0.229 325 L C 1.933 178.843 176.870 0.068 0.000 1.110 325 L CA -0.009 54.882 54.840 0.085 0.000 0.884 325 L CB 0.002 42.079 42.059 0.029 0.000 1.115 325 L HN -0.110 nan 8.230 nan 0.000 0.481 326 E N 1.752 121.814 120.200 -0.230 0.000 2.339 326 E HA -0.254 4.097 4.350 0.002 0.000 0.201 326 E C 0.844 177.416 176.600 -0.046 0.000 1.015 326 E CA 1.730 57.856 56.400 -0.456 0.000 0.841 326 E CB 0.157 29.294 29.700 -0.938 0.000 0.754 326 E HN 0.740 nan 8.360 nan 0.000 0.508 327 D N -0.098 120.331 120.400 0.048 0.000 2.567 327 D HA -0.068 4.573 4.640 0.002 0.000 0.272 327 D C 0.341 176.745 176.300 0.174 0.000 1.208 327 D CA 0.257 54.327 54.000 0.116 0.000 1.046 327 D CB -0.964 39.922 40.800 0.145 0.000 0.949 327 D HN 0.277 nan 8.370 nan 0.000 0.264 328 C N 0.524 119.953 119.300 0.214 0.000 0.785 328 C HA -0.047 4.414 4.460 0.002 0.000 0.530 328 C C -0.107 175.008 174.990 0.210 0.000 1.259 328 C CA -0.957 58.197 59.018 0.227 0.000 1.957 328 C CB -1.731 26.195 27.740 0.310 0.000 3.472 328 C HN 0.291 nan 8.230 nan 0.000 0.566 329 D N 2.844 123.339 120.400 0.160 0.000 2.671 329 D HA 0.178 4.819 4.640 0.002 0.000 0.228 329 D C 0.598 176.973 176.300 0.124 0.000 1.102 329 D CA 0.845 54.932 54.000 0.145 0.000 1.044 329 D CB 0.084 40.951 40.800 0.112 0.000 1.113 329 D HN 0.823 nan 8.370 nan 0.000 0.480 330 Q N 0.547 120.431 119.800 0.140 0.000 2.300 330 Q HA 0.107 4.448 4.340 0.002 0.000 0.280 330 Q C 1.095 177.132 176.000 0.062 0.000 1.033 330 Q CA 0.241 56.070 55.803 0.042 0.000 0.903 330 Q CB 0.786 29.474 28.738 -0.082 0.000 1.195 330 Q HN 0.377 nan 8.270 nan 0.000 0.386 331 I N 1.673 122.273 120.570 0.050 0.000 2.400 331 I HA -0.033 4.138 4.170 0.002 0.000 0.248 331 I C 0.753 176.923 176.117 0.087 0.000 1.109 331 I CA 0.405 61.766 61.300 0.101 0.000 1.425 331 I CB 0.148 38.234 38.000 0.143 0.000 1.094 331 I HN 0.594 nan 8.210 nan 0.000 0.425 332 H N -0.046 118.964 119.070 -0.099 0.000 2.768 332 H HA 0.182 4.739 4.556 0.002 0.000 0.371 332 H C 0.659 175.862 175.328 -0.207 0.000 1.151 332 H CA -0.357 55.572 56.048 -0.199 0.000 1.165 332 H CB 2.420 32.040 29.762 -0.237 0.000 1.722 332 H HN -0.095 nan 8.280 nan 0.000 0.543 333 V N 0.537 120.358 119.914 -0.155 0.000 2.469 333 V HA -0.126 3.995 4.120 0.002 0.000 0.251 333 V C 0.633 176.754 176.094 0.044 0.000 1.064 333 V CA 1.950 64.233 62.300 -0.028 0.000 1.066 333 V CB -0.209 31.580 31.823 -0.057 0.000 0.667 333 V HN 0.558 nan 8.190 nan 0.000 0.461 334 D N 0.640 121.208 120.400 0.280 0.000 2.690 334 D HA 0.150 4.792 4.640 0.002 0.000 0.236 334 D C 0.217 176.480 176.300 -0.062 0.000 1.218 334 D CA 0.218 54.257 54.000 0.066 0.000 0.829 334 D CB 0.283 41.110 40.800 0.045 0.000 1.009 334 D HN 0.499 nan 8.370 nan 0.000 0.482 335 D N -0.105 120.234 120.400 -0.102 0.000 2.460 335 D HA 0.015 4.656 4.640 0.002 0.000 0.229 335 D C 1.463 177.695 176.300 -0.115 0.000 1.170 335 D CA 0.135 54.062 54.000 -0.120 0.000 0.827 335 D CB 0.637 41.370 40.800 -0.111 0.000 0.973 335 D HN 0.135 nan 8.370 nan 0.000 0.496 336 V N -4.004 115.848 119.914 -0.103 0.000 3.623 336 V HA 0.048 4.169 4.120 0.002 0.000 0.283 336 V C 1.848 177.913 176.094 -0.048 0.000 1.643 336 V CA 0.323 62.582 62.300 -0.069 0.000 1.121 336 V CB -0.069 31.708 31.823 -0.076 0.000 0.933 336 V HN 0.053 nan 8.190 nan 0.000 0.420 337 S N 2.762 118.438 115.700 -0.040 0.000 2.428 337 S HA -0.303 4.169 4.470 0.002 0.000 0.240 337 S C 2.013 176.599 174.600 -0.023 0.000 1.036 337 S CA 2.321 60.509 58.200 -0.019 0.000 1.009 337 S CB -1.010 62.181 63.200 -0.015 0.000 0.803 337 S HN 1.300 nan 8.310 nan 0.000 0.486 338 S N 2.271 117.953 115.700 -0.030 0.000 2.383 338 S HA -0.071 4.400 4.470 0.002 0.000 0.227 338 S C 0.566 175.144 174.600 -0.038 0.000 1.026 338 S CA 0.829 59.013 58.200 -0.027 0.000 0.981 338 S CB -0.722 62.464 63.200 -0.023 0.000 0.818 338 S HN 0.531 nan 8.310 nan 0.000 0.472 339 D N 2.235 122.604 120.400 -0.051 0.000 3.008 339 D HA 0.479 5.120 4.640 0.002 0.000 0.242 339 D C -0.317 175.882 176.300 -0.168 0.000 1.222 339 D CA 0.123 54.074 54.000 -0.082 0.000 0.883 339 D CB -0.309 40.457 40.800 -0.057 0.000 1.110 339 D HN 0.515 nan 8.370 nan 0.000 0.455 340 D N -1.103 119.219 120.400 -0.130 0.000 2.758 340 D HA 0.383 5.024 4.640 0.002 0.000 0.262 340 D C 0.324 176.588 176.300 -0.059 0.000 1.113 340 D CA -0.611 53.294 54.000 -0.158 0.000 1.114 340 D CB 1.100 41.887 40.800 -0.022 0.000 1.363 340 D HN -0.170 nan 8.370 nan 0.000 0.617 341 N N -1.651 117.096 118.700 0.079 0.000 2.200 341 N HA 0.256 4.997 4.740 0.002 0.000 0.233 341 N C 0.468 176.051 175.510 0.121 0.000 1.236 341 N CA 0.242 53.361 53.050 0.115 0.000 0.845 341 N CB 1.574 40.180 38.487 0.199 0.000 1.257 341 N HN 0.461 nan 8.380 nan 0.000 0.472 342 G N 0.738 109.634 108.800 0.159 0.000 2.141 342 G HA2 -0.311 3.650 3.960 0.002 0.000 0.242 342 G HA3 -0.311 3.650 3.960 0.002 0.000 0.242 342 G C -0.172 174.772 174.900 0.073 0.000 0.982 342 G CA 0.038 45.197 45.100 0.098 0.000 0.662 342 G HN 0.370 nan 8.290 nan 0.000 0.527 343 Q N 0.866 120.723 119.800 0.096 0.000 2.297 343 Q HA 0.300 4.642 4.340 0.002 0.000 0.267 343 Q C -0.078 175.869 176.000 -0.089 0.000 1.006 343 Q CA -0.185 55.627 55.803 0.015 0.000 0.896 343 Q CB 0.446 29.214 28.738 0.049 0.000 1.186 343 Q HN 0.315 nan 8.270 nan 0.000 0.392 344 D N 4.319 124.686 120.400 -0.056 0.000 2.455 344 D HA -0.090 4.551 4.640 0.002 0.000 0.265 344 D C 0.518 176.751 176.300 -0.111 0.000 1.284 344 D CA 0.409 54.372 54.000 -0.061 0.000 0.944 344 D CB 0.247 41.032 40.800 -0.025 0.000 1.121 344 D HN 0.615 nan 8.370 nan 0.000 0.525 345 L N 2.981 124.114 121.223 -0.150 0.000 2.591 345 L HA -0.025 4.316 4.340 0.002 0.000 0.228 345 L C 2.351 179.238 176.870 0.028 0.000 1.133 345 L CA 0.328 55.066 54.840 -0.170 0.000 0.880 345 L CB -0.404 41.497 42.059 -0.263 0.000 1.033 345 L HN 0.464 nan 8.230 nan 0.000 0.450 346 S N -0.766 114.954 115.700 0.032 0.000 2.440 346 S HA -0.193 4.278 4.470 0.002 0.000 0.240 346 S C 1.782 176.425 174.600 0.072 0.000 1.014 346 S CA 1.734 59.975 58.200 0.069 0.000 0.980 346 S CB -0.628 62.595 63.200 0.039 0.000 0.775 346 S HN 0.582 nan 8.310 nan 0.000 0.499 347 T N -3.648 110.930 114.554 0.040 0.000 3.010 347 T HA 0.261 4.613 4.350 0.002 0.000 0.257 347 T C 0.321 175.018 174.700 -0.005 0.000 1.020 347 T CA -0.594 61.518 62.100 0.019 0.000 0.938 347 T CB -0.607 68.258 68.868 -0.005 0.000 1.049 347 T HN 0.416 nan 8.240 nan 0.000 0.522 348 Y N 3.471 123.665 120.300 -0.177 0.000 2.610 348 Y HA 0.277 4.828 4.550 0.002 0.000 0.332 348 Y C 0.359 176.074 175.900 -0.309 0.000 1.201 348 Y CA -0.602 57.292 58.100 -0.344 0.000 1.465 348 Y CB 0.426 38.493 38.460 -0.655 0.000 1.283 348 Y HN 0.124 nan 8.280 nan 0.000 0.563 349 N N 6.142 124.410 118.700 -0.720 0.000 2.485 349 N HA 0.055 4.796 4.740 0.002 0.000 0.243 349 N C -0.207 175.018 175.510 -0.475 0.000 0.987 349 N CA -0.117 52.704 53.050 -0.381 0.000 0.940 349 N CB 0.217 38.542 38.487 -0.270 0.000 1.122 349 N HN 0.721 nan 8.380 nan 0.000 0.509 350 F N 1.431 121.412 119.950 0.052 0.000 2.206 350 F HA -0.107 4.421 4.527 0.002 0.000 0.298 350 F C 2.646 178.500 175.800 0.090 0.000 1.090 350 F CA 0.811 58.916 58.000 0.176 0.000 1.323 350 F CB -0.263 38.899 39.000 0.270 0.000 1.028 350 F HN 0.536 nan 8.300 nan 0.000 0.492 351 S N 0.180 116.025 115.700 0.241 0.000 2.419 351 S HA -0.006 4.465 4.470 0.002 0.000 0.233 351 S C 1.350 176.003 174.600 0.087 0.000 1.016 351 S CA 0.608 58.899 58.200 0.151 0.000 0.974 351 S CB -0.644 62.618 63.200 0.103 0.000 0.786 351 S HN 0.182 nan 8.310 nan 0.000 0.492 352 A N 1.689 124.521 122.820 0.020 0.000 3.150 352 A HA 0.587 4.908 4.320 0.002 0.000 0.328 352 A C 0.136 177.688 177.584 -0.054 0.000 1.104 352 A CA -0.225 51.802 52.037 -0.016 0.000 0.937 352 A CB -0.055 18.916 19.000 -0.048 0.000 1.073 352 A HN 0.510 nan 8.150 nan 0.000 0.497 353 D N -1.375 119.039 120.400 0.023 0.000 2.530 353 D HA 0.231 4.872 4.640 0.002 0.000 0.253 353 D C 0.861 177.223 176.300 0.103 0.000 1.338 353 D CA 0.486 54.515 54.000 0.048 0.000 0.806 353 D CB -0.590 40.273 40.800 0.105 0.000 1.160 353 D HN 0.838 nan 8.370 nan 0.000 0.514 354 G N 0.722 109.587 108.800 0.108 0.000 2.305 354 G HA2 -0.315 3.646 3.960 0.002 0.000 0.287 354 G HA3 -0.315 3.646 3.960 0.002 0.000 0.287 354 G C -0.176 174.753 174.900 0.048 0.000 1.036 354 G CA 0.254 45.424 45.100 0.118 0.000 0.887 354 G HN 0.435 nan 8.290 nan 0.000 0.505 355 F N 1.756 121.656 119.950 -0.083 0.000 2.399 355 F HA 0.643 5.171 4.527 0.002 0.000 0.342 355 F C 0.885 176.610 175.800 -0.125 0.000 1.106 355 F CA -0.352 57.501 58.000 -0.244 0.000 1.196 355 F CB 0.828 39.718 39.000 -0.183 0.000 1.163 355 F HN 0.470 nan 8.300 nan 0.000 0.547 373 G N 0.801 109.634 108.800 0.055 0.000 2.470 373 G HA2 0.088 4.049 3.960 0.002 0.000 0.220 373 G HA3 0.088 4.049 3.960 0.002 0.000 0.220 373 G C 1.649 176.626 174.900 0.130 0.000 1.121 373 G CA 1.910 47.057 45.100 0.078 0.000 0.766 373 G HN 0.658 nan 8.290 nan 0.000 0.553 374 V N 1.070 121.029 119.914 0.074 0.000 2.515 374 V HA -0.113 4.008 4.120 0.002 0.000 0.250 374 V C 2.295 178.416 176.094 0.044 0.000 1.058 374 V CA 1.894 64.224 62.300 0.050 0.000 1.064 374 V CB -0.201 31.636 31.823 0.023 0.000 0.675 374 V HN 0.303 nan 8.190 nan 0.000 0.461 375 D N -1.574 118.868 120.400 0.071 0.000 2.213 375 D HA -0.130 4.512 4.640 0.002 0.000 0.205 375 D C 1.756 178.108 176.300 0.086 0.000 0.961 375 D CA 0.781 54.813 54.000 0.054 0.000 0.853 375 D CB -0.018 40.827 40.800 0.074 0.000 0.967 375 D HN 0.615 nan 8.370 nan 0.000 0.496 376 W N 1.412 122.685 121.300 -0.046 0.000 2.378 376 W HA -0.145 4.516 4.660 0.002 0.000 0.313 376 W C 2.129 178.653 176.519 0.008 0.000 1.197 376 W CA 1.038 58.340 57.345 -0.071 0.000 1.304 376 W CB -0.081 29.299 29.460 -0.135 0.000 1.148 376 W HN -0.215 nan 8.180 nan 0.000 0.494 377 M N 0.325 120.123 119.600 0.330 0.000 2.213 377 M HA -0.154 4.327 4.480 0.002 0.000 0.263 377 M C 1.896 178.149 176.300 -0.077 0.000 1.062 377 M CA 1.543 56.949 55.300 0.176 0.000 1.105 377 M CB -1.399 31.306 32.600 0.176 0.000 1.385 377 M HN -0.030 nan 8.290 nan 0.000 0.417 378 R N 0.569 120.975 120.500 -0.157 0.000 2.092 378 R HA -0.044 4.297 4.340 0.002 0.000 0.231 378 R C 2.094 178.000 176.300 -0.656 0.000 1.119 378 R CA 1.319 57.146 56.100 -0.456 0.000 0.970 378 R CB -0.267 29.785 30.300 -0.414 0.000 0.864 378 R HN 0.363 nan 8.270 nan 0.000 0.440 379 K N -0.302 119.921 120.400 -0.296 0.000 2.097 379 K HA -0.104 4.217 4.320 0.002 0.000 0.205 379 K C 1.878 178.356 176.600 -0.204 0.000 1.050 379 K CA 1.098 57.307 56.287 -0.129 0.000 0.938 379 K CB -0.259 32.343 32.500 0.170 0.000 0.718 379 K HN 0.023 nan 8.250 nan 0.000 0.442 380 L N 1.213 122.336 121.223 -0.167 0.000 1.994 380 L HA -0.145 4.196 4.340 0.002 0.000 0.208 380 L C 2.247 179.093 176.870 -0.039 0.000 1.071 380 L CA 1.826 56.563 54.840 -0.172 0.000 0.745 380 L CB -0.606 41.375 42.059 -0.130 0.000 0.892 380 L HN 0.150 nan 8.230 nan 0.000 0.431 381 A N -1.305 121.472 122.820 -0.073 0.000 2.019 381 A HA -0.196 4.125 4.320 0.002 0.000 0.219 381 A C 2.261 179.894 177.584 0.081 0.000 1.164 381 A CA 1.639 53.671 52.037 -0.008 0.000 0.644 381 A CB -1.039 17.898 19.000 -0.106 0.000 0.805 381 A HN 0.546 nan 8.150 nan 0.000 0.449 382 F N -0.589 119.278 119.950 -0.138 0.000 2.146 382 F HA -0.172 4.356 4.527 0.002 0.000 0.298 382 F C 2.771 178.479 175.800 -0.153 0.000 1.096 382 F CA 0.464 58.353 58.000 -0.186 0.000 1.275 382 F CB -0.049 38.696 39.000 -0.425 0.000 1.008 382 F HN 0.135 nan 8.300 nan 0.000 0.480 383 R N 0.275 120.691 120.500 -0.139 0.000 2.082 383 R HA -0.208 4.133 4.340 0.002 0.000 0.234 383 R C 1.937 178.039 176.300 -0.331 0.000 1.136 383 R CA 1.674 57.386 56.100 -0.645 0.000 0.935 383 R CB -1.484 28.271 30.300 -0.909 0.000 0.842 383 R HN 0.335 nan 8.270 nan 0.000 0.430 384 Y N 0.534 120.753 120.300 -0.136 0.000 2.274 384 Y HA -0.153 4.398 4.550 0.002 0.000 0.290 384 Y C 2.702 178.602 175.900 -0.000 0.000 1.145 384 Y CA 1.548 59.624 58.100 -0.040 0.000 1.203 384 Y CB -0.242 38.200 38.460 -0.030 0.000 0.984 384 Y HN 0.075 nan 8.280 nan 0.000 0.533 385 R N 0.061 120.657 120.500 0.160 0.000 2.148 385 R HA -0.140 4.201 4.340 0.002 0.000 0.223 385 R C 2.267 178.627 176.300 0.101 0.000 1.088 385 R CA 0.886 57.063 56.100 0.128 0.000 0.985 385 R CB -0.019 30.368 30.300 0.144 0.000 0.880 385 R HN 0.065 nan 8.270 nan 0.000 0.451 386 R N -0.006 120.544 120.500 0.084 0.000 2.066 386 R HA -0.042 4.299 4.340 0.002 0.000 0.232 386 R C 1.956 178.325 176.300 0.116 0.000 1.131 386 R CA 1.645 57.804 56.100 0.098 0.000 0.955 386 R CB -0.679 29.645 30.300 0.040 0.000 0.851 386 R HN 0.078 nan 8.270 nan 0.000 0.432 387 V N 1.308 121.289 119.914 0.112 0.000 2.287 387 V HA -0.287 3.834 4.120 0.002 0.000 0.248 387 V C 2.370 178.527 176.094 0.106 0.000 1.053 387 V CA 2.279 64.634 62.300 0.092 0.000 1.027 387 V CB -0.563 31.280 31.823 0.033 0.000 0.646 387 V HN 0.419 nan 8.190 nan 0.000 0.447 388 K N -0.154 120.299 120.400 0.090 0.000 2.152 388 K HA -0.228 4.093 4.320 0.002 0.000 0.206 388 K C 2.055 178.722 176.600 0.113 0.000 1.048 388 K CA 1.828 58.159 56.287 0.073 0.000 0.933 388 K CB -0.075 32.458 32.500 0.054 0.000 0.721 388 K HN 0.612 nan 8.250 nan 0.000 0.447 389 E N -0.126 120.136 120.200 0.104 0.000 2.076 389 E HA -0.115 4.236 4.350 0.002 0.000 0.190 389 E C 2.140 178.800 176.600 0.100 0.000 0.979 389 E CA 1.016 57.467 56.400 0.086 0.000 0.807 389 E CB 0.023 29.766 29.700 0.071 0.000 0.761 389 E HN 0.296 nan 8.360 nan 0.000 0.454 390 M N 0.070 119.759 119.600 0.148 0.000 2.080 390 M HA -0.203 4.278 4.480 0.002 0.000 0.260 390 M C 2.352 178.795 176.300 0.239 0.000 1.068 390 M CA 1.524 56.965 55.300 0.234 0.000 1.109 390 M CB -0.943 31.761 32.600 0.173 0.000 1.342 390 M HN 0.208 nan 8.290 nan 0.000 0.405 391 Y N 1.920 122.254 120.300 0.056 0.000 2.128 391 Y HA -0.262 4.289 4.550 0.002 0.000 0.284 391 Y C 2.229 178.139 175.900 0.015 0.000 1.154 391 Y CA 1.831 59.947 58.100 0.027 0.000 1.149 391 Y CB -0.262 38.201 38.460 0.005 0.000 0.976 391 Y HN 0.306 nan 8.280 nan 0.000 0.505 392 N N -0.718 118.134 118.700 0.254 0.000 2.331 392 N HA -0.121 4.620 4.740 0.002 0.000 0.180 392 N C 1.809 177.291 175.510 -0.047 0.000 1.019 392 N CA 1.800 54.924 53.050 0.123 0.000 0.881 392 N CB -0.470 38.092 38.487 0.125 0.000 0.972 392 N HN 0.601 nan 8.380 nan 0.000 0.435 393 T N -3.170 111.300 114.554 -0.139 0.000 3.054 393 T HA 0.043 4.394 4.350 0.002 0.000 0.259 393 T C 1.393 175.783 174.700 -0.517 0.000 1.092 393 T CA 0.472 62.361 62.100 -0.352 0.000 1.121 393 T CB -0.315 68.248 68.868 -0.508 0.000 0.912 393 T HN 0.197 nan 8.240 nan 0.000 0.489 394 Y N 1.607 121.837 120.300 -0.117 0.000 2.467 394 Y HA 0.355 4.907 4.550 0.002 0.000 0.250 394 Y C 2.216 177.975 175.900 -0.236 0.000 1.155 394 Y CA -0.767 57.229 58.100 -0.172 0.000 1.249 394 Y CB 0.329 38.668 38.460 -0.201 0.000 1.146 394 Y HN 0.235 nan 8.280 nan 0.000 0.524 395 K N -0.167 120.125 120.400 -0.181 0.000 2.211 395 K HA -0.133 4.188 4.320 0.002 0.000 0.204 395 K C 0.410 176.925 176.600 -0.141 0.000 1.047 395 K CA 1.629 57.746 56.287 -0.283 0.000 0.935 395 K CB -0.103 32.167 32.500 -0.383 0.000 0.728 395 K HN 0.180 nan 8.250 nan 0.000 0.452 396 N N 0.697 119.346 118.700 -0.086 0.000 2.338 396 N HA 0.030 4.771 4.740 0.002 0.000 0.251 396 N C -0.778 174.725 175.510 -0.011 0.000 1.199 396 N CA 0.051 53.078 53.050 -0.040 0.000 0.879 396 N CB 0.749 39.212 38.487 -0.039 0.000 1.159 396 N HN 0.247 nan 8.380 nan 0.000 0.514 397 N N 0.021 118.721 118.700 -0.001 0.000 2.609 397 N HA 0.054 4.795 4.740 0.002 0.000 0.251 397 N C 0.634 176.149 175.510 0.008 0.000 1.526 397 N CA -0.055 53.017 53.050 0.037 0.000 0.931 397 N CB -0.161 38.365 38.487 0.066 0.000 1.460 397 N HN -0.296 nan 8.380 nan 0.000 0.526 398 V N -0.346 119.490 119.914 -0.129 0.000 2.469 398 V HA -0.123 3.998 4.120 0.002 0.000 0.251 398 V C 2.356 178.185 176.094 -0.441 0.000 1.064 398 V CA 2.446 64.507 62.300 -0.398 0.000 1.066 398 V CB -0.742 30.623 31.823 -0.764 0.000 0.667 398 V HN 0.590 nan 8.190 nan 0.000 0.461 399 G N 0.056 108.714 108.800 -0.237 0.000 2.422 399 G HA2 -0.135 3.826 3.960 0.002 0.000 0.218 399 G HA3 -0.135 3.826 3.960 0.002 0.000 0.218 399 G C 1.570 176.378 174.900 -0.153 0.000 1.146 399 G CA 0.788 45.795 45.100 -0.154 0.000 0.769 399 G HN 0.599 nan 8.290 nan 0.000 0.547 400 G N 0.197 108.945 108.800 -0.087 0.000 2.509 400 G HA2 0.017 3.978 3.960 0.002 0.000 0.218 400 G HA3 0.017 3.978 3.960 0.002 0.000 0.218 400 G C 1.580 176.316 174.900 -0.273 0.000 1.124 400 G CA 0.959 46.037 45.100 -0.036 0.000 0.776 400 G HN 0.412 nan 8.290 nan 0.000 0.547 401 L N 0.862 121.742 121.223 -0.572 0.000 2.200 401 L HA 0.334 4.675 4.340 0.002 0.000 0.200 401 L C 2.469 178.914 176.870 -0.709 0.000 1.072 401 L CA 1.012 55.267 54.840 -0.975 0.000 0.787 401 L CB -0.283 41.068 42.059 -1.180 0.000 0.957 401 L HN 0.330 nan 8.230 nan 0.000 0.459 402 I N -2.220 117.999 120.570 -0.584 0.000 3.251 402 I HA 0.439 4.610 4.170 0.002 0.000 0.277 402 I C 0.877 176.859 176.117 -0.225 0.000 1.268 402 I CA 0.359 61.395 61.300 -0.440 0.000 1.449 402 I CB -0.852 36.878 38.000 -0.451 0.000 1.083 402 I HN 0.301 nan 8.210 nan 0.000 0.464 403 G N 0.867 109.551 108.800 -0.193 0.000 2.629 403 G HA2 -0.182 3.779 3.960 0.002 0.000 0.686 403 G HA3 -0.182 3.779 3.960 0.002 0.000 0.686 403 G C 0.019 174.877 174.900 -0.070 0.000 1.232 403 G CA -0.237 44.802 45.100 -0.102 0.000 0.803 403 G HN 0.120 nan 8.290 nan 0.000 0.638 404 T N 2.447 116.978 114.554 -0.039 0.000 2.643 404 T HA -0.029 4.322 4.350 0.002 0.000 0.264 404 T C 0.543 175.240 174.700 -0.005 0.000 1.045 404 T CA 2.599 64.690 62.100 -0.016 0.000 1.155 404 T CB -0.779 68.083 68.868 -0.010 0.000 0.863 404 T HN 0.622 nan 8.240 nan 0.000 0.420 405 P HA -0.124 nan 4.420 nan 0.000 0.214 405 P C 1.211 178.515 177.300 0.007 0.000 1.163 405 P CA 1.487 64.586 63.100 -0.001 0.000 0.889 405 P CB -0.066 31.630 31.700 -0.006 0.000 0.790 406 K N -0.514 119.882 120.400 -0.007 0.000 2.209 406 K HA -0.132 4.189 4.320 0.002 0.000 0.204 406 K C 2.575 179.203 176.600 0.047 0.000 1.048 406 K CA 0.758 57.044 56.287 -0.002 0.000 0.940 406 K CB -0.219 32.249 32.500 -0.055 0.000 0.729 406 K HN 0.057 nan 8.250 nan 0.000 0.451 407 R N 1.668 122.196 120.500 0.047 0.000 2.062 407 R HA -0.152 4.189 4.340 0.002 0.000 0.231 407 R C 1.722 178.146 176.300 0.207 0.000 1.136 407 R CA 1.645 57.841 56.100 0.159 0.000 0.948 407 R CB 0.017 30.378 30.300 0.103 0.000 0.845 407 R HN 0.245 nan 8.270 nan 0.000 0.430 408 E N -0.604 119.652 120.200 0.092 0.000 2.110 408 E HA -0.144 4.207 4.350 0.002 0.000 0.193 408 E C 1.865 178.484 176.600 0.033 0.000 0.988 408 E CA 1.764 58.190 56.400 0.043 0.000 0.804 408 E CB -0.087 29.623 29.700 0.016 0.000 0.745 408 E HN 0.394 nan 8.360 nan 0.000 0.458 409 T N 0.483 115.071 114.554 0.055 0.000 2.788 409 T HA -0.174 4.178 4.350 0.002 0.000 0.268 409 T C 1.207 175.949 174.700 0.070 0.000 1.044 409 T CA 1.200 63.326 62.100 0.044 0.000 1.139 409 T CB -0.285 68.610 68.868 0.044 0.000 0.867 409 T HN 0.400 nan 8.240 nan 0.000 0.454 410 W N 1.700 122.947 121.300 -0.089 0.000 2.409 410 W HA 0.084 4.746 4.660 0.003 0.000 0.299 410 W C 1.601 178.046 176.519 -0.123 0.000 1.203 410 W CA 0.530 57.805 57.345 -0.117 0.000 1.298 410 W CB -0.616 28.766 29.460 -0.130 0.000 1.127 410 W HN 0.150 nan 8.180 nan 0.000 0.528 411 L N 0.446 121.483 121.223 -0.311 0.000 2.056 411 L HA -0.211 4.130 4.340 0.002 0.000 0.207 411 L C 2.633 179.298 176.870 -0.341 0.000 1.078 411 L CA 1.636 56.164 54.840 -0.520 0.000 0.749 411 L CB -1.097 40.787 42.059 -0.291 0.000 0.901 411 L HN 0.034 nan 8.230 nan 0.000 0.433 412 Q N 0.282 119.968 119.800 -0.190 0.000 2.124 412 Q HA -0.216 4.125 4.340 0.002 0.000 0.202 412 Q C 2.011 177.921 176.000 -0.150 0.000 0.977 412 Q CA 1.696 57.417 55.803 -0.137 0.000 0.850 412 Q CB -0.289 28.404 28.738 -0.075 0.000 0.901 412 Q HN 0.343 nan 8.270 nan 0.000 0.429 413 L N -0.130 120.996 121.223 -0.162 0.000 2.044 413 L HA -0.034 4.307 4.340 0.002 0.000 0.205 413 L C 2.166 178.901 176.870 -0.226 0.000 1.075 413 L CA 1.617 56.369 54.840 -0.147 0.000 0.747 413 L CB -0.388 41.615 42.059 -0.094 0.000 0.903 413 L HN 0.079 nan 8.230 nan 0.000 0.435 414 R N -0.410 119.864 120.500 -0.377 0.000 2.159 414 R HA -0.101 4.240 4.340 0.002 0.000 0.237 414 R C 2.046 178.156 176.300 -0.317 0.000 1.131 414 R CA 1.212 57.045 56.100 -0.445 0.000 0.982 414 R CB -0.612 29.254 30.300 -0.723 0.000 0.868 414 R HN 0.539 nan 8.270 nan 0.000 0.453 415 A N 0.853 123.511 122.820 -0.270 0.000 1.897 415 A HA -0.126 4.196 4.320 0.002 0.000 0.215 415 A C 1.937 179.444 177.584 -0.129 0.000 1.181 415 A CA 0.990 52.913 52.037 -0.189 0.000 0.620 415 A CB -0.186 18.713 19.000 -0.168 0.000 0.821 415 A HN 0.310 nan 8.150 nan 0.000 0.443 416 E N -0.564 119.567 120.200 -0.115 0.000 2.047 416 E HA -0.179 4.172 4.350 0.002 0.000 0.191 416 E C 1.934 178.494 176.600 -0.067 0.000 0.987 416 E CA 1.136 57.493 56.400 -0.071 0.000 0.799 416 E CB -0.286 29.381 29.700 -0.055 0.000 0.752 416 E HN 0.459 nan 8.360 nan 0.000 0.449 417 L N 1.803 122.964 121.223 -0.103 0.000 2.013 417 L HA -0.226 4.115 4.340 0.002 0.000 0.212 417 L C 2.037 178.857 176.870 -0.082 0.000 1.073 417 L CA 1.864 56.639 54.840 -0.108 0.000 0.753 417 L CB -0.326 41.638 42.059 -0.159 0.000 0.890 417 L HN 0.003 nan 8.230 nan 0.000 0.432 418 E N -0.287 119.857 120.200 -0.093 0.000 2.153 418 E HA -0.168 4.184 4.350 0.002 0.000 0.194 418 E C 2.139 178.730 176.600 -0.016 0.000 0.988 418 E CA 1.259 57.623 56.400 -0.059 0.000 0.811 418 E CB -0.312 29.333 29.700 -0.092 0.000 0.746 418 E HN 0.663 nan 8.360 nan 0.000 0.466 419 A N 0.775 123.585 122.820 -0.017 0.000 1.874 419 A HA -0.086 4.235 4.320 0.002 0.000 0.214 419 A C 2.239 179.858 177.584 0.059 0.000 1.189 419 A CA 0.881 52.926 52.037 0.013 0.000 0.615 419 A CB -0.561 18.439 19.000 0.000 0.000 0.830 419 A HN 0.249 nan 8.150 nan 0.000 0.443 420 L N 0.597 121.856 121.223 0.059 0.000 2.083 420 L HA -0.118 4.224 4.340 0.002 0.000 0.209 420 L C 2.379 179.390 176.870 0.234 0.000 1.083 420 L CA 2.655 57.572 54.840 0.129 0.000 0.752 420 L CB -0.517 41.597 42.059 0.092 0.000 0.899 420 L HN 0.514 nan 8.230 nan 0.000 0.433 421 T N -4.769 109.876 114.554 0.153 0.000 3.144 421 T HA 0.090 4.441 4.350 0.002 0.000 0.249 421 T C 0.306 175.194 174.700 0.314 0.000 1.089 421 T CA 0.179 62.426 62.100 0.246 0.000 0.989 421 T CB -0.530 68.357 68.868 0.032 0.000 0.992 421 T HN 0.426 nan 8.240 nan 0.000 0.540 422 D N 1.717 122.249 120.400 0.219 0.000 2.689 422 D HA -0.188 4.453 4.640 0.002 0.000 0.237 422 D C 0.605 177.026 176.300 0.200 0.000 1.148 422 D CA 0.856 54.972 54.000 0.192 0.000 0.656 422 D CB -1.876 39.043 40.800 0.199 0.000 1.050 422 D HN 0.698 nan 8.370 nan 0.000 0.426 423 L N -3.577 117.688 121.223 0.070 0.000 4.351 423 L HA -0.271 4.070 4.340 0.002 0.000 0.410 423 L C 1.915 178.704 176.870 -0.136 0.000 1.150 423 L CA 0.549 55.302 54.840 -0.145 0.000 0.961 423 L CB -1.702 40.094 42.059 -0.439 0.000 2.130 423 L HN 0.413 nan 8.230 nan 0.000 0.787 424 W N 1.272 122.538 121.300 -0.057 0.000 2.311 424 W HA -0.265 4.395 4.660 0.001 0.000 0.326 424 W C 2.060 178.520 176.519 -0.099 0.000 1.239 424 W CA 2.413 59.643 57.345 -0.190 0.000 1.258 424 W CB -0.441 28.846 29.460 -0.288 0.000 1.165 424 W HN 0.363 nan 8.180 nan 0.000 0.466 425 L N 1.391 122.802 121.223 0.314 0.000 2.042 425 L HA -0.218 4.124 4.340 0.002 0.000 0.210 425 L C 2.478 179.391 176.870 0.071 0.000 1.076 425 L CA 2.983 57.951 54.840 0.213 0.000 0.749 425 L CB -1.303 40.841 42.059 0.142 0.000 0.893 425 L HN -0.108 nan 8.230 nan 0.000 0.432 426 T N -1.199 113.335 114.554 -0.032 0.000 2.684 426 T HA -0.215 4.136 4.350 0.002 0.000 0.267 426 T C 1.771 176.459 174.700 -0.019 0.000 1.036 426 T CA 1.763 63.812 62.100 -0.085 0.000 1.148 426 T CB -0.462 68.291 68.868 -0.191 0.000 0.863 426 T HN 0.466 nan 8.240 nan 0.000 0.436 427 H N 1.295 120.379 119.070 0.023 0.000 2.353 427 H HA -0.011 4.546 4.556 0.001 0.000 0.300 427 H C 2.803 178.105 175.328 -0.043 0.000 1.090 427 H CA 1.702 57.744 56.048 -0.010 0.000 1.327 427 H CB -0.806 28.956 29.762 -0.001 0.000 1.383 427 H HN 0.491 nan 8.280 nan 0.000 0.508 428 S N 0.516 116.264 115.700 0.080 0.000 2.387 428 S HA -0.054 4.417 4.470 0.002 0.000 0.226 428 S C 2.332 176.862 174.600 -0.117 0.000 1.026 428 S CA 0.571 58.762 58.200 -0.015 0.000 0.972 428 S CB -0.715 62.513 63.200 0.048 0.000 0.814 428 S HN 0.239 nan 8.310 nan 0.000 0.477 429 L N 0.686 121.871 121.223 -0.064 0.000 2.083 429 L HA -0.061 4.280 4.340 0.002 0.000 0.209 429 L C 2.891 179.700 176.870 -0.102 0.000 1.083 429 L CA 1.146 55.923 54.840 -0.105 0.000 0.752 429 L CB -0.358 41.666 42.059 -0.059 0.000 0.899 429 L HN 0.241 nan 8.230 nan 0.000 0.433 430 K N -0.020 120.353 120.400 -0.044 0.000 2.057 430 K HA -0.105 4.216 4.320 0.002 0.000 0.207 430 K C 2.157 178.721 176.600 -0.061 0.000 1.049 430 K CA 1.453 57.720 56.287 -0.034 0.000 0.931 430 K CB -0.386 32.126 32.500 0.020 0.000 0.714 430 K HN 0.276 nan 8.250 nan 0.000 0.440 431 A N 1.461 124.249 122.820 -0.053 0.000 1.858 431 A HA -0.149 4.172 4.320 0.002 0.000 0.216 431 A C 2.393 179.922 177.584 -0.092 0.000 1.190 431 A CA 1.375 53.391 52.037 -0.036 0.000 0.617 431 A CB -0.737 18.324 19.000 0.102 0.000 0.827 431 A HN 0.198 nan 8.150 nan 0.000 0.443 432 L N -0.239 120.854 121.223 -0.218 0.000 1.989 432 L HA -0.243 4.098 4.340 0.002 0.000 0.211 432 L C 2.391 179.129 176.870 -0.221 0.000 1.071 432 L CA 1.526 56.177 54.840 -0.315 0.000 0.749 432 L CB -0.774 40.957 42.059 -0.546 0.000 0.890 432 L HN 0.374 nan 8.230 nan 0.000 0.431 433 N N 0.046 118.636 118.700 -0.183 0.000 2.205 433 N HA -0.196 4.545 4.740 0.002 0.000 0.186 433 N C 1.760 177.207 175.510 -0.105 0.000 1.015 433 N CA 1.143 54.114 53.050 -0.132 0.000 0.862 433 N CB -0.388 38.038 38.487 -0.101 0.000 0.986 433 N HN 0.159 nan 8.380 nan 0.000 0.429 434 L N 1.261 122.420 121.223 -0.106 0.000 2.093 434 L HA 0.042 4.383 4.340 0.002 0.000 0.208 434 L C 1.902 178.706 176.870 -0.109 0.000 1.085 434 L CA 1.195 55.977 54.840 -0.097 0.000 0.755 434 L CB -0.526 41.472 42.059 -0.101 0.000 0.904 434 L HN 0.096 nan 8.230 nan 0.000 0.435 435 I N -0.565 119.917 120.570 -0.146 0.000 2.500 435 I HA -0.216 3.955 4.170 0.002 0.000 0.252 435 I C 2.086 178.167 176.117 -0.060 0.000 1.142 435 I CA 1.047 62.258 61.300 -0.149 0.000 1.451 435 I CB -0.294 37.549 38.000 -0.261 0.000 1.093 435 I HN 0.389 nan 8.210 nan 0.000 0.430 436 N N 0.723 119.376 118.700 -0.079 0.000 2.244 436 N HA -0.188 4.553 4.740 0.002 0.000 0.183 436 N C 1.876 177.367 175.510 -0.031 0.000 1.016 436 N CA 1.690 54.706 53.050 -0.056 0.000 0.866 436 N CB 0.028 38.460 38.487 -0.092 0.000 0.980 436 N HN 0.291 nan 8.380 nan 0.000 0.430 437 S N -1.090 114.586 115.700 -0.039 0.000 2.527 437 S HA 0.135 4.607 4.470 0.002 0.000 0.222 437 S C 0.649 175.240 174.600 -0.014 0.000 0.985 437 S CA -0.208 57.976 58.200 -0.026 0.000 0.921 437 S CB -0.117 63.064 63.200 -0.032 0.000 0.772 437 S HN 0.169 nan 8.310 nan 0.000 0.529 438 R N 2.829 123.322 120.500 -0.011 0.000 2.288 438 R HA 0.201 4.542 4.340 0.002 0.000 0.330 438 R C -1.384 174.924 176.300 0.014 0.000 1.069 438 R CA -1.583 54.518 56.100 0.002 0.000 0.941 438 R CB 0.303 30.611 30.300 0.013 0.000 0.998 438 R HN 0.268 nan 8.270 nan 0.000 0.452 439 P HA -0.239 nan 4.420 nan 0.000 0.218 439 P C -0.114 177.199 177.300 0.022 0.000 1.154 439 P CA 1.574 64.684 63.100 0.016 0.000 0.872 439 P CB 0.245 31.951 31.700 0.011 0.000 0.790 440 N N -1.290 117.420 118.700 0.017 0.000 2.328 440 N HA 0.140 4.882 4.740 0.002 0.000 0.247 440 N C -0.393 175.119 175.510 0.003 0.000 1.165 440 N CA -0.022 53.034 53.050 0.011 0.000 0.873 440 N CB 0.146 38.631 38.487 -0.003 0.000 1.125 440 N HN 0.173 nan 8.380 nan 0.000 0.513 441 C N 0.575 119.895 119.300 0.033 0.000 2.712 441 C HA 0.740 5.201 4.460 0.002 0.000 0.308 441 C C 0.232 175.271 174.990 0.082 0.000 1.201 441 C CA -0.917 58.142 59.018 0.068 0.000 1.554 441 C CB 1.591 29.449 27.740 0.197 0.000 2.117 441 C HN 0.206 nan 8.230 nan 0.000 0.480 442 V N 0.935 120.895 119.914 0.075 0.000 3.040 442 V HA 0.695 4.816 4.120 0.002 0.000 0.312 442 V C -1.068 175.145 176.094 0.198 0.000 1.115 442 V CA -0.576 61.779 62.300 0.091 0.000 0.998 442 V CB 2.064 33.899 31.823 0.019 0.000 1.042 442 V HN 0.815 nan 8.190 nan 0.000 0.433 443 N N 1.204 120.041 118.700 0.228 0.000 2.421 443 N HA 0.730 5.472 4.740 0.002 0.000 0.285 443 N C -1.072 174.763 175.510 0.540 0.000 1.027 443 N CA -0.198 53.091 53.050 0.398 0.000 0.918 443 N CB 2.077 40.621 38.487 0.095 0.000 1.152 443 N HN 0.660 nan 8.380 nan 0.000 0.485 444 V N 2.332 122.632 119.914 0.644 0.000 2.735 444 V HA 0.446 4.567 4.120 0.002 0.000 0.310 444 V C -0.569 175.859 176.094 0.556 0.000 1.061 444 V CA -0.833 61.807 62.300 0.568 0.000 0.913 444 V CB 2.455 34.517 31.823 0.399 0.000 1.005 444 V HN 0.427 nan 8.190 nan 0.000 0.428 445 L N 4.835 126.235 121.223 0.295 0.000 2.346 445 L HA 0.826 5.167 4.340 0.002 0.000 0.276 445 L C -0.854 176.148 176.870 0.220 0.000 1.006 445 L CA -0.117 54.763 54.840 0.067 0.000 0.817 445 L CB 1.957 43.668 42.059 -0.580 0.000 1.272 445 L HN 0.439 nan 8.230 nan 0.000 0.421 446 V N 3.720 123.779 119.914 0.241 0.000 2.524 446 V HA 0.609 4.730 4.120 0.002 0.000 0.297 446 V C -0.394 175.823 176.094 0.205 0.000 1.035 446 V CA -0.391 62.071 62.300 0.269 0.000 0.867 446 V CB 1.717 33.772 31.823 0.387 0.000 1.004 446 V HN 0.855 nan 8.190 nan 0.000 0.426 447 T N 1.890 116.529 114.554 0.143 0.000 2.903 447 T HA 0.332 4.683 4.350 0.002 0.000 0.299 447 T C 0.964 175.719 174.700 0.091 0.000 1.093 447 T CA 0.067 62.233 62.100 0.110 0.000 1.002 447 T CB 2.095 71.005 68.868 0.070 0.000 1.127 447 T HN 0.592 nan 8.240 nan 0.000 0.488 448 T N 2.441 117.042 114.554 0.080 0.000 3.007 448 T HA 0.058 4.409 4.350 0.002 0.000 0.270 448 T C 0.932 175.679 174.700 0.078 0.000 1.107 448 T CA 0.882 63.019 62.100 0.063 0.000 1.118 448 T CB -0.228 68.664 68.868 0.040 0.000 0.889 448 T HN 0.694 nan 8.240 nan 0.000 0.506 449 T N 3.092 117.699 114.554 0.089 0.000 2.940 449 T HA 0.084 4.435 4.350 0.002 0.000 0.309 449 T C 0.438 175.198 174.700 0.101 0.000 1.056 449 T CA -0.028 62.138 62.100 0.110 0.000 1.137 449 T CB 0.557 69.481 68.868 0.093 0.000 0.976 449 T HN 0.338 nan 8.240 nan 0.000 0.547 450 Q N 1.236 121.116 119.800 0.133 0.000 2.432 450 Q HA 0.081 4.422 4.340 0.002 0.000 0.264 450 Q C 1.341 177.402 176.000 0.101 0.000 1.035 450 Q CA -0.606 55.288 55.803 0.152 0.000 0.908 450 Q CB 0.479 29.366 28.738 0.249 0.000 1.280 450 Q HN 0.500 nan 8.270 nan 0.000 0.455 451 L N 2.933 124.228 121.223 0.120 0.000 1.997 451 L HA -0.299 4.042 4.340 0.002 0.000 0.216 451 L C 1.755 178.651 176.870 0.044 0.000 1.074 451 L CA 1.928 56.819 54.840 0.084 0.000 0.763 451 L CB -0.380 41.766 42.059 0.145 0.000 0.890 451 L HN 0.754 nan 8.230 nan 0.000 0.434 452 I N -0.308 120.313 120.570 0.085 0.000 2.142 452 I HA -0.178 3.993 4.170 0.002 0.000 0.240 452 I C 0.022 176.020 176.117 -0.198 0.000 1.078 452 I CA 1.625 62.917 61.300 -0.013 0.000 1.343 452 I CB -2.751 35.310 38.000 0.102 0.000 1.046 452 I HN 0.239 nan 8.210 nan 0.000 0.405 453 P HA -0.111 nan 4.420 nan 0.000 0.216 453 P C 1.705 178.806 177.300 -0.333 0.000 1.150 453 P CA 1.939 64.725 63.100 -0.524 0.000 0.837 453 P CB -0.015 31.391 31.700 -0.489 0.000 0.786 454 A N -0.386 122.330 122.820 -0.174 0.000 1.883 454 A HA -0.193 4.129 4.320 0.002 0.000 0.217 454 A C 2.171 179.682 177.584 -0.122 0.000 1.186 454 A CA 1.610 53.571 52.037 -0.127 0.000 0.624 454 A CB -1.722 17.237 19.000 -0.069 0.000 0.822 454 A HN 0.129 nan 8.150 nan 0.000 0.444 455 L N -0.970 120.196 121.223 -0.095 0.000 2.141 455 L HA -0.164 4.177 4.340 0.002 0.000 0.209 455 L C 3.014 179.861 176.870 -0.039 0.000 1.094 455 L CA 0.865 55.700 54.840 -0.010 0.000 0.763 455 L CB -0.560 41.502 42.059 0.004 0.000 0.908 455 L HN 0.454 nan 8.230 nan 0.000 0.437 456 A N 0.164 122.880 122.820 -0.172 0.000 1.897 456 A HA -0.165 4.156 4.320 0.002 0.000 0.215 456 A C 2.367 179.821 177.584 -0.217 0.000 1.181 456 A CA 1.305 53.197 52.037 -0.242 0.000 0.620 456 A CB -0.241 18.527 19.000 -0.386 0.000 0.821 456 A HN 0.264 nan 8.150 nan 0.000 0.443 457 K N -0.340 119.917 120.400 -0.239 0.000 2.026 457 K HA -0.082 4.240 4.320 0.002 0.000 0.208 457 K C 1.902 178.491 176.600 -0.019 0.000 1.048 457 K CA 1.453 57.627 56.287 -0.189 0.000 0.929 457 K CB -0.447 31.858 32.500 -0.325 0.000 0.713 457 K HN 0.291 nan 8.250 nan 0.000 0.439 458 V N 2.043 121.940 119.914 -0.028 0.000 2.392 458 V HA -0.249 3.872 4.120 0.002 0.000 0.249 458 V C 2.256 178.396 176.094 0.077 0.000 1.059 458 V CA 1.595 63.935 62.300 0.067 0.000 1.051 458 V CB -0.398 31.495 31.823 0.117 0.000 0.658 458 V HN 0.263 nan 8.190 nan 0.000 0.455 459 L N -0.943 120.273 121.223 -0.011 0.000 2.005 459 L HA -0.131 4.210 4.340 0.002 0.000 0.207 459 L C 2.286 179.121 176.870 -0.059 0.000 1.072 459 L CA 1.467 56.236 54.840 -0.117 0.000 0.744 459 L CB -0.454 41.470 42.059 -0.224 0.000 0.895 459 L HN 0.262 nan 8.230 nan 0.000 0.433 460 L N -1.650 119.543 121.223 -0.049 0.000 2.362 460 L HA -0.194 4.147 4.340 0.002 0.000 0.219 460 L C 1.379 178.409 176.870 0.266 0.000 1.134 460 L CA 0.822 55.705 54.840 0.072 0.000 0.807 460 L CB -0.250 41.790 42.059 -0.032 0.000 0.927 460 L HN 0.267 nan 8.230 nan 0.000 0.447 461 Y N -0.380 119.971 120.300 0.085 0.000 2.524 461 Y HA 0.263 4.814 4.550 0.002 0.000 0.266 461 Y C 1.669 177.606 175.900 0.062 0.000 1.180 461 Y CA 0.072 58.205 58.100 0.056 0.000 1.244 461 Y CB 0.319 38.773 38.460 -0.010 0.000 1.125 461 Y HN 0.180 nan 8.280 nan 0.000 0.524 462 G N 0.404 109.323 108.800 0.197 0.000 2.168 462 G HA2 -0.315 3.646 3.960 0.002 0.000 0.257 462 G HA3 -0.315 3.646 3.960 0.002 0.000 0.257 462 G C 0.894 175.845 174.900 0.085 0.000 0.997 462 G CA 0.765 45.940 45.100 0.124 0.000 0.708 462 G HN 0.479 nan 8.290 nan 0.000 0.520 463 L N 0.085 121.385 121.223 0.129 0.000 2.446 463 L HA 0.209 4.550 4.340 0.002 0.000 0.219 463 L C 2.962 179.936 176.870 0.173 0.000 1.116 463 L CA 0.815 55.753 54.840 0.162 0.000 0.844 463 L CB -0.443 41.791 42.059 0.291 0.000 0.970 463 L HN 0.300 nan 8.230 nan 0.000 0.457 464 G N -0.315 108.519 108.800 0.057 0.000 2.505 464 G HA2 -0.364 3.598 3.960 0.002 0.000 0.220 464 G HA3 -0.364 3.598 3.960 0.002 0.000 0.220 464 G C 1.793 176.686 174.900 -0.012 0.000 1.145 464 G CA 1.358 46.396 45.100 -0.103 0.000 0.761 464 G HN 0.354 nan 8.290 nan 0.000 0.571 465 S N -0.775 114.910 115.700 -0.025 0.000 2.406 465 S HA -0.019 4.452 4.470 0.002 0.000 0.228 465 S C 2.417 177.008 174.600 -0.015 0.000 1.020 465 S CA 1.239 59.428 58.200 -0.017 0.000 0.965 465 S CB -0.086 63.093 63.200 -0.035 0.000 0.798 465 S HN 0.165 nan 8.310 nan 0.000 0.488 466 V N 0.287 120.165 119.914 -0.059 0.000 2.649 466 V HA 0.206 4.327 4.120 0.002 0.000 0.248 466 V C 0.406 176.335 176.094 -0.275 0.000 1.054 466 V CA 0.747 62.910 62.300 -0.229 0.000 1.073 466 V CB -0.597 30.965 31.823 -0.435 0.000 0.699 466 V HN 0.384 nan 8.190 nan 0.000 0.463 467 F N 2.477 122.477 119.950 0.083 0.000 2.411 467 F HA 0.475 5.003 4.527 0.002 0.000 0.352 467 F C -2.132 173.771 175.800 0.171 0.000 1.123 467 F CA -2.719 55.355 58.000 0.122 0.000 1.044 467 F CB 1.273 40.345 39.000 0.121 0.000 1.135 467 F HN -0.040 nan 8.300 nan 0.000 0.461 468 P HA 0.084 nan 4.420 nan 0.000 0.275 468 P C 1.061 178.426 177.300 0.108 0.000 1.227 468 P CA -0.029 63.203 63.100 0.220 0.000 0.781 468 P CB 1.610 33.417 31.700 0.178 0.000 0.906 469 I N 2.492 123.014 120.570 -0.081 0.000 2.315 469 I HA -0.255 3.916 4.170 0.002 0.000 0.251 469 I C 1.715 177.625 176.117 -0.345 0.000 1.125 469 I CA 1.513 62.541 61.300 -0.453 0.000 1.392 469 I CB -0.009 37.587 38.000 -0.673 0.000 1.065 469 I HN 0.376 nan 8.210 nan 0.000 0.424 470 E N -0.038 120.067 120.200 -0.159 0.000 2.485 470 E HA -0.100 4.251 4.350 0.002 0.000 0.194 470 E C 0.239 176.822 176.600 -0.029 0.000 1.098 470 E CA 0.322 56.652 56.400 -0.118 0.000 0.878 470 E CB -0.556 29.221 29.700 0.128 0.000 0.939 470 E HN 0.520 nan 8.360 nan 0.000 0.503 471 N N 0.379 119.062 118.700 -0.029 0.000 2.200 471 N HA 0.277 5.018 4.740 0.002 0.000 0.224 471 N C -0.647 174.918 175.510 0.092 0.000 1.179 471 N CA -0.096 53.071 53.050 0.195 0.000 0.877 471 N CB 0.802 39.510 38.487 0.368 0.000 1.072 471 N HN 0.146 nan 8.380 nan 0.000 0.519 472 I N 1.061 121.473 120.570 -0.264 0.000 2.339 472 I HA 0.274 4.445 4.170 0.002 0.000 0.290 472 I C -1.040 174.866 176.117 -0.352 0.000 0.994 472 I CA -0.736 60.419 61.300 -0.240 0.000 1.191 472 I CB 0.782 38.602 38.000 -0.301 0.000 1.343 472 I HN -0.061 nan 8.210 nan 0.000 0.458 473 Y N 4.006 124.299 120.300 -0.011 0.000 2.350 473 Y HA 0.357 4.908 4.550 0.002 0.000 0.338 473 Y C 0.405 176.328 175.900 0.038 0.000 0.961 473 Y CA -0.697 57.432 58.100 0.049 0.000 1.100 473 Y CB 2.079 40.615 38.460 0.128 0.000 1.179 473 Y HN 0.415 nan 8.280 nan 0.000 0.454 474 S N 1.698 117.496 115.700 0.164 0.000 2.499 474 S HA 0.672 5.143 4.470 0.002 0.000 0.279 474 S C 0.480 175.158 174.600 0.130 0.000 1.219 474 S CA -0.089 58.183 58.200 0.120 0.000 1.062 474 S CB 0.753 64.010 63.200 0.095 0.000 0.978 474 S HN 0.833 nan 8.310 nan 0.000 0.489 475 A N 3.730 126.609 122.820 0.098 0.000 2.470 475 A HA 0.239 4.560 4.320 0.002 0.000 0.251 475 A C 1.554 179.165 177.584 0.045 0.000 1.245 475 A CA 0.182 52.254 52.037 0.058 0.000 0.932 475 A CB -0.526 18.483 19.000 0.014 0.000 1.037 475 A HN 0.823 nan 8.150 nan 0.000 0.522 476 T N 0.025 114.619 114.554 0.068 0.000 2.803 476 T HA -0.167 4.184 4.350 0.002 0.000 0.269 476 T C 1.713 176.448 174.700 0.058 0.000 1.052 476 T CA 1.689 63.829 62.100 0.067 0.000 1.136 476 T CB -0.053 68.872 68.868 0.095 0.000 0.864 476 T HN 0.608 nan 8.240 nan 0.000 0.467 477 K N 1.214 121.651 120.400 0.063 0.000 2.011 477 K HA -0.080 4.241 4.320 0.002 0.000 0.216 477 K C 2.426 179.045 176.600 0.032 0.000 1.026 477 K CA 1.644 57.964 56.287 0.054 0.000 0.987 477 K CB -0.523 32.016 32.500 0.065 0.000 0.907 477 K HN 0.334 nan 8.250 nan 0.000 0.448 478 T N -1.185 113.384 114.554 0.026 0.000 3.163 478 T HA 0.203 4.554 4.350 0.002 0.000 0.260 478 T C 0.813 175.496 174.700 -0.027 0.000 1.156 478 T CA 0.324 62.427 62.100 0.004 0.000 1.072 478 T CB -0.581 68.291 68.868 0.007 0.000 0.937 478 T HN 0.709 nan 8.240 nan 0.000 0.528 479 G N 1.214 109.993 108.800 -0.036 0.000 2.712 479 G HA2 -0.165 3.796 3.960 0.002 0.000 0.686 479 G HA3 -0.165 3.796 3.960 0.002 0.000 0.686 479 G C 0.224 175.018 174.900 -0.177 0.000 1.321 479 G CA -0.269 44.780 45.100 -0.084 0.000 0.813 479 G HN 0.209 nan 8.290 nan 0.000 0.599 480 K N 0.049 120.282 120.400 -0.279 0.000 2.097 480 K HA -0.073 4.248 4.320 0.002 0.000 0.205 480 K C 2.225 178.222 176.600 -1.004 0.000 1.050 480 K CA 1.519 57.436 56.287 -0.617 0.000 0.938 480 K CB 0.036 32.167 32.500 -0.615 0.000 0.718 480 K HN 0.658 nan 8.250 nan 0.000 0.442 481 E N 0.897 120.748 120.200 -0.581 0.000 2.077 481 E HA -0.180 4.171 4.350 0.002 0.000 0.193 481 E C 2.097 178.552 176.600 -0.242 0.000 0.989 481 E CA 1.074 57.250 56.400 -0.373 0.000 0.800 481 E CB 0.058 29.708 29.700 -0.082 0.000 0.746 481 E HN 0.113 nan 8.360 nan 0.000 0.452 482 S N -0.542 115.051 115.700 -0.179 0.000 2.368 482 S HA -0.152 4.319 4.470 0.002 0.000 0.225 482 S C 2.112 176.647 174.600 -0.109 0.000 1.030 482 S CA 1.344 59.486 58.200 -0.096 0.000 0.999 482 S CB -0.424 62.742 63.200 -0.056 0.000 0.844 482 S HN 0.525 nan 8.310 nan 0.000 0.459 483 C N 0.861 120.067 119.300 -0.156 0.000 2.440 483 C HA 0.084 4.546 4.460 0.002 0.000 0.278 483 C C 2.262 177.220 174.990 -0.054 0.000 1.295 483 C CA 0.341 59.298 59.018 -0.103 0.000 1.738 483 C CB -1.839 25.864 27.740 -0.062 0.000 1.987 483 C HN 0.683 nan 8.230 nan 0.000 0.492 484 F N 0.927 120.734 119.950 -0.239 0.000 2.134 484 F HA -0.184 4.345 4.527 0.002 0.000 0.299 484 F C 2.672 178.213 175.800 -0.432 0.000 1.097 484 F CA 1.427 59.229 58.000 -0.331 0.000 1.264 484 F CB -0.478 38.318 39.000 -0.340 0.000 1.001 484 F HN 0.341 nan 8.300 nan 0.000 0.479 485 E N 1.099 121.163 120.200 -0.227 0.000 2.110 485 E HA -0.252 4.100 4.350 0.002 0.000 0.193 485 E C 2.299 178.818 176.600 -0.134 0.000 0.988 485 E CA 0.897 57.159 56.400 -0.230 0.000 0.804 485 E CB -0.103 29.545 29.700 -0.087 0.000 0.745 485 E HN 0.272 nan 8.360 nan 0.000 0.458 486 R N 0.394 120.832 120.500 -0.102 0.000 2.092 486 R HA -0.094 4.247 4.340 0.002 0.000 0.231 486 R C 2.282 178.538 176.300 -0.073 0.000 1.119 486 R CA 1.372 57.435 56.100 -0.063 0.000 0.970 486 R CB -0.207 30.079 30.300 -0.023 0.000 0.864 486 R HN 0.242 nan 8.270 nan 0.000 0.440 487 I N 0.469 120.949 120.570 -0.151 0.000 2.315 487 I HA -0.267 3.905 4.170 0.002 0.000 0.248 487 I C 2.291 178.429 176.117 0.035 0.000 1.117 487 I CA 1.232 62.509 61.300 -0.038 0.000 1.404 487 I CB -0.076 37.859 38.000 -0.108 0.000 1.071 487 I HN 0.276 nan 8.210 nan 0.000 0.419 488 M N -0.533 118.909 119.600 -0.264 0.000 2.200 488 M HA -0.175 4.307 4.480 0.002 0.000 0.265 488 M C 2.207 178.484 176.300 -0.038 0.000 1.066 488 M CA 1.363 56.427 55.300 -0.394 0.000 1.127 488 M CB -0.287 31.986 32.600 -0.545 0.000 1.379 488 M HN 0.184 nan 8.290 nan 0.000 0.420 489 Q N -0.022 119.757 119.800 -0.034 0.000 2.230 489 Q HA -0.105 4.236 4.340 0.002 0.000 0.202 489 Q C 1.966 177.973 176.000 0.013 0.000 0.963 489 Q CA 1.185 56.990 55.803 0.004 0.000 0.866 489 Q CB -0.355 28.378 28.738 -0.009 0.000 0.931 489 Q HN 0.540 nan 8.270 nan 0.000 0.452 490 R N -0.625 119.881 120.500 0.011 0.000 2.093 490 R HA -0.035 4.306 4.340 0.002 0.000 0.224 490 R C 1.260 177.432 176.300 -0.213 0.000 1.101 490 R CA 0.910 56.945 56.100 -0.109 0.000 0.979 490 R CB 0.041 30.253 30.300 -0.148 0.000 0.877 490 R HN 0.121 nan 8.270 nan 0.000 0.441 491 F N 0.006 120.056 119.950 0.168 0.000 2.746 491 F HA 0.371 4.900 4.527 0.002 0.000 0.297 491 F C 0.870 176.765 175.800 0.158 0.000 1.113 491 F CA 0.672 58.780 58.000 0.181 0.000 1.367 491 F CB 1.120 40.259 39.000 0.232 0.000 1.111 491 F HN 0.298 nan 8.300 nan 0.000 0.590 492 G N 0.504 109.482 108.800 0.296 0.000 2.629 492 G HA2 -0.187 3.774 3.960 0.002 0.000 0.686 492 G HA3 -0.187 3.774 3.960 0.002 0.000 0.686 492 G C 0.131 175.179 174.900 0.247 0.000 1.232 492 G CA -0.920 44.302 45.100 0.204 0.000 0.803 492 G HN 0.190 nan 8.290 nan 0.000 0.638 493 R N -0.163 120.432 120.500 0.158 0.000 2.307 493 R HA 0.111 4.452 4.340 0.002 0.000 0.199 493 R C 2.164 178.535 176.300 0.119 0.000 1.000 493 R CA 1.012 57.202 56.100 0.150 0.000 1.023 493 R CB 0.038 30.393 30.300 0.093 0.000 0.908 493 R HN 0.445 nan 8.270 nan 0.000 0.473 494 K N 0.206 120.660 120.400 0.090 0.000 2.444 494 K HA 0.162 4.484 4.320 0.002 0.000 0.193 494 K C 0.075 176.674 176.600 -0.003 0.000 1.024 494 K CA -0.070 56.241 56.287 0.041 0.000 1.077 494 K CB 0.714 33.233 32.500 0.031 0.000 0.833 494 K HN 0.071 nan 8.250 nan 0.000 0.517 495 A N 0.614 123.422 122.820 -0.020 0.000 2.299 495 A HA 0.549 4.870 4.320 0.002 0.000 0.332 495 A C -0.539 176.853 177.584 -0.320 0.000 1.131 495 A CA -0.601 51.305 52.037 -0.219 0.000 0.844 495 A CB 1.293 20.075 19.000 -0.363 0.000 1.251 495 A HN -0.046 nan 8.150 nan 0.000 0.486 496 V N 1.074 120.721 119.914 -0.445 0.000 2.435 496 V HA 0.345 4.466 4.120 0.002 0.000 0.290 496 V C -1.335 174.386 176.094 -0.622 0.000 1.030 496 V CA -0.229 61.854 62.300 -0.360 0.000 0.881 496 V CB 0.709 32.375 31.823 -0.261 0.000 0.983 496 V HN 0.691 nan 8.190 nan 0.000 0.445 497 Y N 3.197 123.358 120.300 -0.232 0.000 2.331 497 Y HA 0.555 5.106 4.550 0.002 0.000 0.338 497 Y C 0.094 175.807 175.900 -0.310 0.000 0.976 497 Y CA -0.859 57.060 58.100 -0.303 0.000 1.137 497 Y CB 1.701 40.016 38.460 -0.243 0.000 1.172 497 Y HN 0.349 nan 8.280 nan 0.000 0.478 498 V N 5.265 124.969 119.914 -0.351 0.000 2.328 498 V HA 0.302 4.423 4.120 0.002 0.000 0.278 498 V C -0.259 175.713 176.094 -0.204 0.000 1.021 498 V CA -0.914 61.218 62.300 -0.279 0.000 0.838 498 V CB 1.075 32.610 31.823 -0.479 0.000 0.999 498 V HN 0.516 nan 8.190 nan 0.000 0.447 499 V N 7.041 126.913 119.914 -0.070 0.000 2.432 499 V HA 0.449 4.571 4.120 0.002 0.000 0.275 499 V C 0.022 176.125 176.094 0.016 0.000 1.043 499 V CA -0.210 62.072 62.300 -0.029 0.000 0.925 499 V CB 1.324 33.173 31.823 0.043 0.000 0.985 499 V HN 0.660 nan 8.190 nan 0.000 0.466 500 I N 4.417 124.935 120.570 -0.086 0.000 2.389 500 I HA 0.839 5.010 4.170 0.002 0.000 0.288 500 I C 0.531 176.717 176.117 0.117 0.000 0.999 500 I CA -0.094 61.105 61.300 -0.168 0.000 1.129 500 I CB 1.791 39.473 38.000 -0.531 0.000 1.288 500 I HN 0.780 nan 8.210 nan 0.000 0.444 501 G N 4.063 112.941 108.800 0.130 0.000 2.523 501 G HA2 0.210 4.171 3.960 0.002 0.000 0.291 501 G HA3 0.210 4.171 3.960 0.002 0.000 0.291 501 G C -0.594 174.530 174.900 0.373 0.000 1.450 501 G CA -0.404 44.911 45.100 0.359 0.000 0.790 501 G HN 0.619 nan 8.290 nan 0.000 0.496 502 D N -0.748 119.868 120.400 0.360 0.000 2.389 502 D HA 0.188 4.829 4.640 0.002 0.000 0.206 502 D C 1.009 177.480 176.300 0.285 0.000 1.055 502 D CA 0.516 54.708 54.000 0.320 0.000 0.856 502 D CB 0.863 41.842 40.800 0.298 0.000 0.957 502 D HN 0.649 nan 8.370 nan 0.000 0.509 503 G N 0.880 109.847 108.800 0.279 0.000 2.461 503 G HA2 0.395 4.356 3.960 0.002 0.000 0.329 503 G HA3 0.395 4.356 3.960 0.002 0.000 0.329 503 G C 1.183 176.178 174.900 0.158 0.000 1.170 503 G CA -0.141 45.075 45.100 0.193 0.000 0.935 503 G HN 0.045 nan 8.290 nan 0.000 0.492 504 V N -1.365 118.599 119.914 0.084 0.000 2.591 504 V HA -0.008 4.114 4.120 0.002 0.000 0.249 504 V C 2.103 178.181 176.094 -0.026 0.000 1.053 504 V CA 2.246 64.558 62.300 0.020 0.000 1.068 504 V CB -0.629 31.205 31.823 0.018 0.000 0.689 504 V HN 0.842 nan 8.190 nan 0.000 0.462 505 E N 1.426 121.625 120.200 -0.001 0.000 2.051 505 E HA -0.275 4.076 4.350 0.002 0.000 0.192 505 E C 2.140 178.718 176.600 -0.037 0.000 0.991 505 E CA 1.930 58.311 56.400 -0.032 0.000 0.799 505 E CB -0.283 29.400 29.700 -0.028 0.000 0.748 505 E HN 0.842 nan 8.360 nan 0.000 0.449 506 E N 0.518 120.749 120.200 0.051 0.000 2.085 506 E HA -0.257 4.094 4.350 0.002 0.000 0.194 506 E C 2.152 178.720 176.600 -0.053 0.000 0.994 506 E CA 1.365 57.893 56.400 0.213 0.000 0.801 506 E CB -0.213 29.714 29.700 0.378 0.000 0.743 506 E HN 0.429 nan 8.360 nan 0.000 0.453 507 E N 1.433 121.359 120.200 -0.456 0.000 2.046 507 E HA -0.209 4.142 4.350 0.002 0.000 0.190 507 E C 2.193 178.509 176.600 -0.474 0.000 0.982 507 E CA 1.052 56.789 56.400 -1.105 0.000 0.800 507 E CB 0.085 29.278 29.700 -0.845 0.000 0.756 507 E HN 0.256 nan 8.360 nan 0.000 0.449 508 Q N -0.171 119.500 119.800 -0.216 0.000 2.119 508 Q HA -0.062 4.279 4.340 0.002 0.000 0.201 508 Q C 2.250 178.238 176.000 -0.021 0.000 0.972 508 Q CA 1.099 56.843 55.803 -0.099 0.000 0.847 508 Q CB -0.152 28.547 28.738 -0.065 0.000 0.903 508 Q HN 0.432 nan 8.270 nan 0.000 0.433 509 G N 1.010 109.817 108.800 0.012 0.000 2.418 509 G HA2 -0.244 3.717 3.960 0.002 0.000 0.217 509 G HA3 -0.244 3.717 3.960 0.002 0.000 0.217 509 G C 1.498 176.610 174.900 0.353 0.000 1.158 509 G CA 0.856 46.030 45.100 0.124 0.000 0.771 509 G HN 0.418 nan 8.290 nan 0.000 0.545 510 A N 0.568 123.573 122.820 0.309 0.000 1.968 510 A HA 0.091 4.412 4.320 0.002 0.000 0.217 510 A C 2.287 179.957 177.584 0.143 0.000 1.169 510 A CA 1.709 53.870 52.037 0.207 0.000 0.638 510 A CB -0.227 18.842 19.000 0.115 0.000 0.812 510 A HN 0.382 nan 8.150 nan 0.000 0.446 511 K N -0.284 120.154 120.400 0.064 0.000 2.155 511 K HA -0.103 4.218 4.320 0.002 0.000 0.203 511 K C 2.067 178.696 176.600 0.048 0.000 1.052 511 K CA 1.376 57.689 56.287 0.043 0.000 0.948 511 K CB -0.091 32.405 32.500 -0.008 0.000 0.728 511 K HN 0.479 nan 8.250 nan 0.000 0.448 512 K N 0.784 121.223 120.400 0.066 0.000 2.097 512 K HA -0.161 4.160 4.320 0.002 0.000 0.206 512 K C 0.945 177.476 176.600 -0.116 0.000 1.049 512 K CA 1.506 57.779 56.287 -0.022 0.000 0.933 512 K CB 0.018 32.505 32.500 -0.022 0.000 0.717 512 K HN 0.217 nan 8.250 nan 0.000 0.442 513 H N -0.012 119.078 119.070 0.033 0.000 2.505 513 H HA 0.287 4.844 4.556 0.002 0.000 0.289 513 H C -0.665 174.676 175.328 0.021 0.000 1.052 513 H CA 0.204 56.265 56.048 0.021 0.000 1.156 513 H CB -0.141 29.632 29.762 0.018 0.000 1.507 513 H HN 0.313 nan 8.280 nan 0.000 0.548 514 N N 0.749 119.513 118.700 0.106 0.000 2.727 514 N HA -0.195 4.546 4.740 0.002 0.000 0.249 514 N C -0.821 174.744 175.510 0.093 0.000 1.048 514 N CA 0.025 53.123 53.050 0.079 0.000 0.714 514 N CB -0.790 37.728 38.487 0.052 0.000 0.959 514 N HN 0.386 nan 8.380 nan 0.000 0.544 515 M N 1.128 120.793 119.600 0.108 0.000 2.209 515 M HA 0.328 4.809 4.480 0.002 0.000 0.355 515 M C -1.997 174.370 176.300 0.112 0.000 1.171 515 M CA -1.660 53.694 55.300 0.091 0.000 1.069 515 M CB 0.888 33.514 32.600 0.042 0.000 1.622 515 M HN -0.130 nan 8.290 nan 0.000 0.459 516 P HA -0.004 nan 4.420 nan 0.000 0.265 516 P C -1.329 176.122 177.300 0.252 0.000 1.193 516 P CA 0.326 63.514 63.100 0.145 0.000 0.765 516 P CB 0.333 32.098 31.700 0.107 0.000 0.823 517 F N 3.486 123.498 119.950 0.102 0.000 2.540 517 F HA 0.557 5.086 4.527 0.002 0.000 0.317 517 F C -1.599 174.292 175.800 0.151 0.000 1.104 517 F CA -0.832 57.246 58.000 0.130 0.000 0.913 517 F CB 1.350 40.398 39.000 0.079 0.000 1.170 517 F HN 0.219 nan 8.300 nan 0.000 0.450 518 W N 6.642 127.362 121.300 -0.966 0.000 2.424 518 W HA 0.495 5.156 4.660 0.001 0.000 0.318 518 W C -0.354 175.549 176.519 -1.027 0.000 1.016 518 W CA -0.850 56.079 57.345 -0.695 0.000 1.268 518 W CB 1.194 30.432 29.460 -0.370 0.000 1.297 518 W HN 0.390 nan 8.180 nan 0.000 0.428 519 R N 4.438 124.621 120.500 -0.528 0.000 2.248 519 R HA 0.398 4.739 4.340 0.002 0.000 0.328 519 R C -0.528 175.792 176.300 0.033 0.000 1.067 519 R CA -0.116 55.889 56.100 -0.159 0.000 0.924 519 R CB 0.256 30.642 30.300 0.143 0.000 1.013 519 R HN 0.558 nan 8.270 nan 0.000 0.454 520 I N 4.588 125.234 120.570 0.126 0.000 2.442 520 I HA 0.090 4.261 4.170 0.002 0.000 0.279 520 I C 0.586 176.865 176.117 0.270 0.000 1.081 520 I CA -0.167 61.258 61.300 0.207 0.000 1.197 520 I CB 1.682 39.834 38.000 0.253 0.000 1.394 520 I HN 0.691 nan 8.210 nan 0.000 0.488 521 S N 2.868 118.706 115.700 0.231 0.000 2.446 521 S HA 0.017 4.488 4.470 0.002 0.000 0.225 521 S C 0.600 175.390 174.600 0.316 0.000 1.016 521 S CA -0.020 58.325 58.200 0.242 0.000 0.943 521 S CB -0.061 63.240 63.200 0.168 0.000 0.786 521 S HN 0.836 nan 8.310 nan 0.000 0.508 522 C N -1.536 117.967 119.300 0.339 0.000 3.336 522 C HA 0.582 5.043 4.460 0.002 0.000 0.339 522 C C 1.231 176.436 174.990 0.358 0.000 1.468 522 C CA -0.832 58.474 59.018 0.479 0.000 1.287 522 C CB 0.338 28.276 27.740 0.331 0.000 1.682 522 C HN 0.275 nan 8.230 nan 0.000 0.451 523 H N 0.790 120.021 119.070 0.268 0.000 2.319 523 H HA -0.055 4.502 4.556 0.002 0.000 0.299 523 H C 2.150 177.381 175.328 -0.162 0.000 1.092 523 H CA 3.158 59.052 56.048 -0.256 0.000 1.302 523 H CB -0.491 29.252 29.762 -0.032 0.000 1.373 523 H HN 0.882 nan 8.280 nan 0.000 0.497 524 A N 0.786 123.693 122.820 0.145 0.000 1.940 524 A HA -0.191 4.130 4.320 0.002 0.000 0.219 524 A C 2.185 179.794 177.584 0.041 0.000 1.176 524 A CA 1.921 53.979 52.037 0.036 0.000 0.631 524 A CB -0.377 18.643 19.000 0.034 0.000 0.814 524 A HN 0.445 nan 8.150 nan 0.000 0.446 525 D N -0.225 120.225 120.400 0.082 0.000 2.144 525 D HA -0.129 4.512 4.640 0.002 0.000 0.199 525 D C 1.893 178.256 176.300 0.105 0.000 0.984 525 D CA 0.798 54.861 54.000 0.105 0.000 0.834 525 D CB -0.400 40.480 40.800 0.134 0.000 0.955 525 D HN 0.426 nan 8.370 nan 0.000 0.465 526 L N 0.989 122.231 121.223 0.030 0.000 2.017 526 L HA -0.173 4.168 4.340 0.002 0.000 0.208 526 L C 2.098 178.962 176.870 -0.010 0.000 1.073 526 L CA 1.526 56.357 54.840 -0.015 0.000 0.745 526 L CB -0.106 41.780 42.059 -0.289 0.000 0.894 526 L HN 0.025 nan 8.230 nan 0.000 0.432 527 E N -0.216 119.956 120.200 -0.047 0.000 2.150 527 E HA -0.186 4.165 4.350 0.002 0.000 0.193 527 E C 2.099 178.688 176.600 -0.018 0.000 0.985 527 E CA 1.031 57.368 56.400 -0.105 0.000 0.814 527 E CB -0.037 29.534 29.700 -0.216 0.000 0.752 527 E HN 0.594 nan 8.360 nan 0.000 0.466 528 A N 1.695 124.534 122.820 0.031 0.000 1.902 528 A HA -0.171 4.150 4.320 0.002 0.000 0.217 528 A C 2.216 179.915 177.584 0.192 0.000 1.181 528 A CA 1.093 53.188 52.037 0.097 0.000 0.623 528 A CB -0.552 18.516 19.000 0.114 0.000 0.818 528 A HN 0.228 nan 8.150 nan 0.000 0.443 529 L N 0.158 121.492 121.223 0.184 0.000 2.012 529 L HA -0.148 4.194 4.340 0.002 0.000 0.210 529 L C 2.417 179.246 176.870 -0.067 0.000 1.073 529 L CA 2.629 57.485 54.840 0.026 0.000 0.748 529 L CB -0.800 41.256 42.059 -0.005 0.000 0.891 529 L HN 0.486 nan 8.230 nan 0.000 0.431 530 R N -1.592 118.905 120.500 -0.006 0.000 2.105 530 R HA -0.246 4.096 4.340 0.002 0.000 0.239 530 R C 2.573 178.867 176.300 -0.010 0.000 1.135 530 R CA 1.627 57.715 56.100 -0.021 0.000 0.967 530 R CB -0.613 29.677 30.300 -0.015 0.000 0.861 530 R HN 0.681 nan 8.270 nan 0.000 0.442 531 H N -0.091 118.945 119.070 -0.057 0.000 2.389 531 H HA -0.058 4.499 4.556 0.002 0.000 0.299 531 H C 1.653 176.964 175.328 -0.030 0.000 1.081 531 H CA 1.655 57.676 56.048 -0.046 0.000 1.345 531 H CB 0.083 29.818 29.762 -0.044 0.000 1.393 531 H HN 0.389 nan 8.280 nan 0.000 0.520 532 A N 1.206 124.049 122.820 0.039 0.000 1.933 532 A HA -0.100 4.221 4.320 0.002 0.000 0.218 532 A C 2.764 180.330 177.584 -0.030 0.000 1.175 532 A CA 1.149 53.218 52.037 0.054 0.000 0.628 532 A CB -0.786 18.313 19.000 0.165 0.000 0.814 532 A HN 0.422 nan 8.150 nan 0.000 0.444 533 L N -0.673 120.476 121.223 -0.123 0.000 2.141 533 L HA -0.139 4.203 4.340 0.002 0.000 0.209 533 L C 2.585 179.384 176.870 -0.118 0.000 1.094 533 L CA 1.019 55.771 54.840 -0.146 0.000 0.763 533 L CB -0.468 41.468 42.059 -0.205 0.000 0.908 533 L HN 0.362 nan 8.230 nan 0.000 0.437 534 E N 0.344 120.459 120.200 -0.142 0.000 2.077 534 E HA -0.155 4.196 4.350 0.002 0.000 0.193 534 E C 2.160 178.671 176.600 -0.150 0.000 0.989 534 E CA 1.142 57.452 56.400 -0.149 0.000 0.800 534 E CB -0.075 29.512 29.700 -0.188 0.000 0.746 534 E HN 0.516 nan 8.360 nan 0.000 0.452 535 L N 0.148 121.258 121.223 -0.187 0.000 2.591 535 L HA 0.041 4.382 4.340 0.002 0.000 0.228 535 L C 0.333 177.193 176.870 -0.016 0.000 1.133 535 L CA 0.284 55.053 54.840 -0.118 0.000 0.880 535 L CB -0.273 41.694 42.059 -0.154 0.000 1.033 535 L HN 0.093 nan 8.230 nan 0.000 0.450 536 E N -2.413 117.781 120.200 -0.010 0.000 3.628 536 E HA -0.350 4.001 4.350 0.002 0.000 0.309 536 E C 0.864 177.509 176.600 0.074 0.000 0.839 536 E CA 0.810 57.220 56.400 0.017 0.000 1.123 536 E CB -1.675 28.028 29.700 0.006 0.000 1.568 536 E HN 0.568 nan 8.360 nan 0.000 0.440 537 Y N 0.584 120.867 120.300 -0.028 0.000 2.274 537 Y HA 0.035 4.587 4.550 0.002 0.000 0.290 537 Y C 0.916 176.839 175.900 0.039 0.000 1.145 537 Y CA 1.635 59.749 58.100 0.024 0.000 1.203 537 Y CB 0.257 38.753 38.460 0.060 0.000 0.984 537 Y HN 0.216 nan 8.280 nan 0.000 0.533 538 L N 0.000 121.254 121.223 0.052 0.000 2.949 538 L HA 0.000 4.341 4.340 0.002 0.000 0.249 538 L CA 0.000 54.810 54.840 -0.049 0.000 0.813 538 L CB 0.000 41.938 42.059 -0.202 0.000 0.961 538 L HN 0.000 nan 8.230 nan 0.000 0.502