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 3h9y_1_A DATA FIRST_RESID 336 DATA SEQUENCE VSAYLSRPSP FDLFIRKSPT ITcLVVDLAP SKGTVQLTWS RASGKPVQHS DATA SEQUENCE TRKEEKQRNG TLTVTSTLPV GTRDWIEGET YQcRVTHPHL PRALMRSTTK DATA SEQUENCE TSGPRAAPEV YAFATPEWPG SRDKRTLAcL IQNFMPEDIS VQWLHNEVQL DATA SEQUENCE PDARHSTTQP RKTKGSGFFV FSRLEVTRAE WEQKDEFIcR AVHEAASPSQ DATA SEQUENCE TVQRAVSVN 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 336 V HA 0.000 nan 4.120 nan 0.000 0.244 336 V C 0.000 176.020 176.094 -0.124 0.000 1.182 336 V CA 0.000 62.233 62.300 -0.111 0.000 1.235 336 V CB 0.000 31.716 31.823 -0.178 0.000 1.184 337 S N 2.726 118.343 115.700 -0.137 0.000 2.568 337 S HA 0.996 5.466 4.470 -0.000 0.000 0.302 337 S C -0.268 174.064 174.600 -0.447 0.000 1.082 337 S CA -0.226 57.805 58.200 -0.281 0.000 1.009 337 S CB 2.629 65.681 63.200 -0.245 0.000 1.069 337 S HN 1.787 nan 8.310 nan 0.000 0.500 338 A N 1.453 123.887 122.820 -0.644 0.000 2.414 338 A HA 0.817 5.137 4.320 -0.000 0.000 0.306 338 A C -1.671 175.468 177.584 -0.742 0.000 1.054 338 A CA -0.816 50.896 52.037 -0.542 0.000 0.724 338 A CB 0.811 19.656 19.000 -0.258 0.000 1.267 338 A HN 0.819 nan 8.150 nan 0.000 0.418 339 Y N 0.330 120.630 120.300 -0.001 0.000 2.576 339 Y HA 0.743 5.293 4.550 -0.000 0.000 0.346 339 Y C -0.622 175.295 175.900 0.028 0.000 1.018 339 Y CA -1.129 56.980 58.100 0.016 0.000 1.050 339 Y CB 2.369 40.841 38.460 0.020 0.000 1.280 339 Y HN 0.591 nan 8.280 nan 0.000 0.474 340 L N 2.519 123.871 121.223 0.214 0.000 2.555 340 L HA 0.578 4.918 4.340 -0.000 0.000 0.264 340 L C -0.588 176.388 176.870 0.177 0.000 0.972 340 L CA -0.467 54.483 54.840 0.184 0.000 0.876 340 L CB 1.348 43.504 42.059 0.162 0.000 1.216 340 L HN 0.699 nan 8.230 nan 0.000 0.415 341 S N 4.004 119.789 115.700 0.141 0.000 2.693 341 S HA 0.775 5.245 4.470 -0.000 0.000 0.276 341 S C 0.156 174.779 174.600 0.039 0.000 1.192 341 S CA -0.815 57.433 58.200 0.080 0.000 0.994 341 S CB 1.400 64.618 63.200 0.030 0.000 1.012 341 S HN 0.683 nan 8.310 nan 0.000 0.550 342 R N 0.347 120.841 120.500 -0.010 0.000 2.596 342 R HA 0.527 4.867 4.340 -0.000 0.000 0.267 342 R C -2.624 173.458 176.300 -0.362 0.000 1.026 342 R CA -2.074 53.924 56.100 -0.170 0.000 1.087 342 R CB -0.001 30.329 30.300 0.049 0.000 1.132 342 R HN 0.443 nan 8.270 nan 0.000 0.531 343 P HA -0.034 nan 4.420 nan 0.000 0.269 343 P C -0.577 176.506 177.300 -0.361 0.000 1.215 343 P CA -0.135 62.612 63.100 -0.588 0.000 0.780 343 P CB 0.633 31.803 31.700 -0.884 0.000 0.898 344 S N 2.367 117.926 115.700 -0.235 0.000 2.565 344 S HA 0.214 4.684 4.470 -0.000 0.000 0.276 344 S C -1.739 172.781 174.600 -0.132 0.000 1.326 344 S CA -0.839 57.294 58.200 -0.113 0.000 1.045 344 S CB 0.372 63.565 63.200 -0.011 0.000 0.918 344 S HN 0.226 nan 8.310 nan 0.000 0.505 345 P HA -0.111 nan 4.420 nan 0.000 0.217 345 P C 1.098 178.496 177.300 0.163 0.000 1.148 345 P CA 0.854 64.013 63.100 0.098 0.000 0.828 345 P CB -0.073 31.753 31.700 0.209 0.000 0.783 346 F N 1.187 121.138 119.950 0.001 0.000 2.075 346 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 346 F C 1.666 177.437 175.800 -0.048 0.000 1.113 346 F CA 1.746 59.746 58.000 0.002 0.000 1.218 346 F CB -0.898 38.097 39.000 -0.009 0.000 0.984 346 F HN -0.173 nan 8.300 nan 0.000 0.472 347 D N 0.340 120.591 120.400 -0.250 0.000 2.117 347 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 347 D C 2.234 178.301 176.300 -0.389 0.000 0.987 347 D CA 1.467 55.247 54.000 -0.367 0.000 0.829 347 D CB -0.664 39.994 40.800 -0.236 0.000 0.961 347 D HN 0.348 nan 8.370 nan 0.000 0.460 348 L N -0.866 120.096 121.223 -0.435 0.000 2.072 348 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 348 L C 1.799 178.332 176.870 -0.562 0.000 1.079 348 L CA 1.597 56.074 54.840 -0.605 0.000 0.752 348 L CB -0.327 41.188 42.059 -0.907 0.000 0.906 348 L HN -0.040 nan 8.230 nan 0.000 0.436 349 F N -1.915 117.946 119.950 -0.148 0.000 2.453 349 F HA 0.088 4.615 4.527 -0.000 0.000 0.284 349 F C 2.054 177.771 175.800 -0.139 0.000 1.065 349 F CA -0.059 57.877 58.000 -0.107 0.000 1.411 349 F CB -0.050 38.912 39.000 -0.063 0.000 1.131 349 F HN -0.114 nan 8.300 nan 0.000 0.582 350 I N 0.372 120.913 120.570 -0.048 0.000 2.270 350 I HA -0.068 4.102 4.170 -0.000 0.000 0.239 350 I C 2.237 178.190 176.117 -0.273 0.000 1.080 350 I CA 1.297 62.506 61.300 -0.151 0.000 1.383 350 I CB -1.314 36.584 38.000 -0.170 0.000 1.097 350 I HN 0.076 nan 8.210 nan 0.000 0.420 351 R N 1.221 121.417 120.500 -0.507 0.000 2.115 351 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 351 R C 0.278 176.440 176.300 -0.230 0.000 1.111 351 R CA 0.342 56.214 56.100 -0.380 0.000 0.976 351 R CB -0.099 29.919 30.300 -0.470 0.000 0.870 351 R HN 0.324 nan 8.270 nan 0.000 0.445 352 K N 0.696 120.961 120.400 -0.225 0.000 3.096 352 K HA -0.127 4.192 4.320 -0.000 0.000 0.266 352 K C -0.748 175.753 176.600 -0.165 0.000 1.043 352 K CA 0.864 57.051 56.287 -0.168 0.000 0.758 352 K CB -1.586 30.856 32.500 -0.097 0.000 1.260 352 K HN 0.372 nan 8.250 nan 0.000 0.481 353 S N -1.039 114.537 115.700 -0.208 0.000 2.440 353 S HA 0.306 4.776 4.470 -0.000 0.000 0.142 353 S C -2.245 172.218 174.600 -0.229 0.000 1.578 353 S CA -1.203 56.886 58.200 -0.185 0.000 1.260 353 S CB 1.415 64.527 63.200 -0.147 0.000 1.407 353 S HN -0.010 nan 8.310 nan 0.000 0.392 354 P HA 0.432 nan 4.420 nan 0.000 0.275 354 P C -0.164 176.929 177.300 -0.346 0.000 1.228 354 P CA 0.161 63.050 63.100 -0.352 0.000 0.786 354 P CB 1.229 32.660 31.700 -0.450 0.000 0.927 355 T N -0.556 113.776 114.554 -0.370 0.000 2.883 355 T HA 0.788 5.138 4.350 -0.000 0.000 0.296 355 T C 0.025 174.484 174.700 -0.402 0.000 1.117 355 T CA -0.881 61.004 62.100 -0.359 0.000 1.006 355 T CB 1.172 69.892 68.868 -0.247 0.000 1.191 355 T HN 0.467 nan 8.240 nan 0.000 0.508 356 I N -1.439 118.894 120.570 -0.395 0.000 2.892 356 I HA 0.827 4.997 4.170 -0.000 0.000 0.306 356 I C -1.154 174.914 176.117 -0.081 0.000 1.078 356 I CA -1.013 60.131 61.300 -0.261 0.000 1.032 356 I CB 2.625 40.474 38.000 -0.251 0.000 1.229 356 I HN 0.613 nan 8.210 nan 0.000 0.435 357 T N 3.414 118.017 114.554 0.082 0.000 2.840 357 T HA 0.239 4.589 4.350 -0.000 0.000 0.287 357 T C -0.835 174.026 174.700 0.268 0.000 0.991 357 T CA -0.310 61.897 62.100 0.178 0.000 0.964 357 T CB 0.992 69.909 68.868 0.081 0.000 0.954 357 T HN 0.760 nan 8.240 nan 0.000 0.438 358 c N 5.790 124.601 118.600 0.352 0.000 2.349 358 c HA 0.673 5.243 4.570 -0.000 0.000 0.348 358 c C 0.041 174.190 174.090 0.098 0.000 1.223 358 c CA -0.723 55.687 56.329 0.134 0.000 1.746 358 c CB -1.906 40.505 42.510 -0.165 0.000 2.360 358 c HN 0.800 nan 8.230 nan 0.000 0.533 359 L N 7.543 128.841 121.223 0.125 0.000 2.287 359 L HA 0.699 5.039 4.340 -0.000 0.000 0.287 359 L C -0.409 176.539 176.870 0.130 0.000 1.022 359 L CA 0.171 55.101 54.840 0.149 0.000 0.814 359 L CB 1.537 43.722 42.059 0.210 0.000 1.217 359 L HN 0.515 nan 8.230 nan 0.000 0.420 360 V N 6.944 126.899 119.914 0.068 0.000 2.350 360 V HA 0.526 4.646 4.120 -0.000 0.000 0.285 360 V C -0.957 175.169 176.094 0.053 0.000 1.014 360 V CA -0.421 61.886 62.300 0.011 0.000 0.831 360 V CB 1.822 33.631 31.823 -0.024 0.000 1.000 360 V HN 0.536 nan 8.190 nan 0.000 0.433 361 V N 7.421 127.379 119.914 0.074 0.000 2.334 361 V HA 0.424 4.544 4.120 -0.000 0.000 0.267 361 V C 0.141 176.256 176.094 0.035 0.000 1.040 361 V CA -0.534 61.821 62.300 0.092 0.000 0.866 361 V CB 0.760 32.689 31.823 0.177 0.000 1.019 361 V HN 0.837 nan 8.190 nan 0.000 0.468 362 D N 4.268 124.686 120.400 0.031 0.000 2.354 362 D HA 0.441 5.081 4.640 -0.000 0.000 0.247 362 D C 0.371 176.674 176.300 0.005 0.000 1.138 362 D CA -0.174 53.831 54.000 0.009 0.000 0.958 362 D CB 2.189 43.017 40.800 0.046 0.000 1.144 362 D HN 0.354 nan 8.370 nan 0.000 0.458 363 L N 0.160 121.371 121.223 -0.020 0.000 3.393 363 L HA 0.456 4.796 4.340 -0.000 0.000 0.319 363 L C -0.226 176.627 176.870 -0.028 0.000 1.309 363 L CA -0.182 54.647 54.840 -0.017 0.000 0.962 363 L CB 0.591 42.636 42.059 -0.024 0.000 1.391 363 L HN 0.399 nan 8.230 nan 0.000 0.607 364 A N 0.862 123.675 122.820 -0.012 0.000 2.642 364 A HA 0.417 4.737 4.320 -0.000 0.000 0.261 364 A C -2.818 174.808 177.584 0.069 0.000 1.335 364 A CA -0.562 51.469 52.037 -0.010 0.000 1.073 364 A CB -0.180 18.773 19.000 -0.079 0.000 1.369 364 A HN 0.020 nan 8.150 nan 0.000 0.706 365 P HA 0.572 nan 4.420 nan 0.000 0.275 365 P C 0.200 177.578 177.300 0.129 0.000 1.227 365 P CA 0.422 63.593 63.100 0.119 0.000 0.781 365 P CB 1.616 33.361 31.700 0.075 0.000 0.906 366 S N 1.123 116.915 115.700 0.155 0.000 3.287 366 S HA 0.345 4.815 4.470 -0.000 0.000 0.324 366 S C -0.247 174.385 174.600 0.054 0.000 1.205 366 S CA -0.892 57.389 58.200 0.135 0.000 1.020 366 S CB 0.376 63.746 63.200 0.284 0.000 1.398 366 S HN 0.178 nan 8.310 nan 0.000 0.679 367 K N 2.156 122.564 120.400 0.013 0.000 2.046 367 K HA 0.158 4.478 4.320 -0.000 0.000 0.248 367 K C 0.364 176.910 176.600 -0.089 0.000 1.123 367 K CA 0.389 56.654 56.287 -0.037 0.000 1.145 367 K CB -0.724 31.744 32.500 -0.053 0.000 1.028 367 K HN 0.708 nan 8.250 nan 0.000 0.354 368 G N 1.990 110.751 108.800 -0.065 0.000 2.915 368 G HA2 0.029 3.989 3.960 -0.000 0.000 0.298 368 G HA3 0.029 3.989 3.960 -0.000 0.000 0.298 368 G C 0.793 175.628 174.900 -0.108 0.000 0.837 368 G CA -0.486 44.550 45.100 -0.107 0.000 1.752 368 G HN 0.429 nan 8.290 nan 0.000 0.526 369 T N -0.562 113.902 114.554 -0.149 0.000 3.393 369 T HA 0.189 4.539 4.350 -0.000 0.000 0.248 369 T C 0.696 175.322 174.700 -0.124 0.000 0.992 369 T CA -0.502 61.531 62.100 -0.112 0.000 0.929 369 T CB -0.046 68.761 68.868 -0.100 0.000 1.065 369 T HN 0.058 nan 8.240 nan 0.000 0.597 370 V N 2.033 121.864 119.914 -0.138 0.000 2.617 370 V HA 0.111 4.231 4.120 -0.000 0.000 0.304 370 V C 0.415 176.474 176.094 -0.060 0.000 1.040 370 V CA 0.026 62.261 62.300 -0.108 0.000 1.149 370 V CB 0.505 32.303 31.823 -0.042 0.000 0.914 370 V HN 0.668 nan 8.190 nan 0.000 0.487 371 Q N 4.536 124.302 119.800 -0.057 0.000 2.333 371 Q HA 0.580 4.920 4.340 -0.000 0.000 0.267 371 Q C -1.383 174.571 176.000 -0.076 0.000 1.012 371 Q CA -0.734 55.037 55.803 -0.053 0.000 0.824 371 Q CB 1.617 30.328 28.738 -0.046 0.000 1.290 371 Q HN 0.725 nan 8.270 nan 0.000 0.449 372 L N 3.785 124.950 121.223 -0.097 0.000 2.277 372 L HA 0.425 4.765 4.340 -0.000 0.000 0.284 372 L C -0.550 176.177 176.870 -0.238 0.000 1.028 372 L CA -0.508 54.211 54.840 -0.202 0.000 0.835 372 L CB 1.608 43.534 42.059 -0.223 0.000 1.215 372 L HN 0.634 nan 8.230 nan 0.000 0.425 373 T N 1.028 115.437 114.554 -0.241 0.000 2.799 373 T HA 0.350 4.700 4.350 -0.000 0.000 0.286 373 T C -0.651 173.914 174.700 -0.225 0.000 0.973 373 T CA -0.243 61.771 62.100 -0.143 0.000 1.035 373 T CB 0.754 69.584 68.868 -0.063 0.000 0.932 373 T HN 0.288 nan 8.240 nan 0.000 0.469 374 W N 2.143 123.459 121.300 0.026 0.000 2.496 374 W HA 0.570 5.230 4.660 -0.000 0.000 0.327 374 W C 0.477 177.028 176.519 0.054 0.000 1.086 374 W CA -0.425 56.951 57.345 0.051 0.000 1.222 374 W CB 1.366 30.859 29.460 0.055 0.000 1.304 374 W HN 0.775 nan 8.180 nan 0.000 0.547 375 S N 1.649 117.568 115.700 0.364 0.000 2.588 375 S HA 0.671 5.141 4.470 -0.000 0.000 0.269 375 S C -1.127 173.581 174.600 0.179 0.000 1.157 375 S CA -1.417 56.910 58.200 0.210 0.000 0.824 375 S CB 2.022 65.288 63.200 0.110 0.000 1.126 375 S HN 0.520 nan 8.310 nan 0.000 0.464 376 R N -0.175 120.355 120.500 0.050 0.000 2.732 376 R HA 0.723 5.063 4.340 -0.000 0.000 0.278 376 R C 1.154 177.410 176.300 -0.074 0.000 0.976 376 R CA -0.459 55.584 56.100 -0.096 0.000 0.963 376 R CB 1.641 31.832 30.300 -0.182 0.000 1.150 376 R HN 0.838 nan 8.270 nan 0.000 0.478 377 A N 1.111 123.864 122.820 -0.111 0.000 1.972 377 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 377 A C 1.984 179.526 177.584 -0.069 0.000 1.169 377 A CA 2.100 54.093 52.037 -0.074 0.000 0.635 377 A CB -0.443 18.506 19.000 -0.084 0.000 0.810 377 A HN 0.799 nan 8.150 nan 0.000 0.446 378 S N -1.864 113.779 115.700 -0.094 0.000 2.453 378 S HA 0.289 4.759 4.470 -0.000 0.000 0.231 378 S C 1.607 176.180 174.600 -0.045 0.000 1.005 378 S CA 1.318 59.476 58.200 -0.071 0.000 0.949 378 S CB -0.457 62.690 63.200 -0.088 0.000 0.774 378 S HN 1.958 nan 8.310 nan 0.000 0.510 379 G N 0.859 109.635 108.800 -0.040 0.000 2.176 379 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 379 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 379 G C -0.009 174.885 174.900 -0.009 0.000 0.979 379 G CA 0.206 45.296 45.100 -0.016 0.000 0.641 379 G HN 0.612 nan 8.290 nan 0.000 0.530 380 K N 0.903 121.290 120.400 -0.022 0.000 2.168 380 K HA 0.439 4.759 4.320 -0.000 0.000 0.258 380 K C -2.259 174.348 176.600 0.012 0.000 1.010 380 K CA -1.531 54.751 56.287 -0.009 0.000 0.929 380 K CB 0.487 32.976 32.500 -0.019 0.000 0.998 380 K HN 0.032 nan 8.250 nan 0.000 0.479 381 P HA -0.035 nan 4.420 nan 0.000 0.268 381 P C -0.779 176.557 177.300 0.059 0.000 1.205 381 P CA -0.384 62.741 63.100 0.042 0.000 0.771 381 P CB 0.554 32.275 31.700 0.035 0.000 0.858 382 V N 0.698 120.658 119.914 0.077 0.000 2.716 382 V HA 0.399 4.518 4.120 -0.000 0.000 0.304 382 V C 0.160 176.282 176.094 0.047 0.000 1.053 382 V CA -0.789 61.561 62.300 0.082 0.000 0.984 382 V CB 0.797 32.691 31.823 0.118 0.000 1.021 382 V HN 0.418 nan 8.190 nan 0.000 0.467 383 Q N 0.322 120.124 119.800 0.004 0.000 2.396 383 Q HA 0.253 4.593 4.340 -0.000 0.000 0.221 383 Q C -0.349 175.658 176.000 0.011 0.000 1.025 383 Q CA -0.485 55.322 55.803 0.006 0.000 0.946 383 Q CB 0.526 29.247 28.738 -0.029 0.000 1.224 383 Q HN 0.917 nan 8.270 nan 0.000 0.539 384 H N 0.325 119.375 119.070 -0.033 0.000 3.004 384 H HA 0.064 4.620 4.556 -0.000 0.000 0.316 384 H C -0.528 174.771 175.328 -0.048 0.000 1.014 384 H CA 0.190 56.228 56.048 -0.018 0.000 1.454 384 H CB 0.468 30.225 29.762 -0.008 0.000 1.472 384 H HN 0.528 nan 8.280 nan 0.000 0.571 385 S N 2.884 118.285 115.700 -0.498 0.000 2.722 385 S HA 0.475 4.945 4.470 -0.000 0.000 0.292 385 S C -0.382 174.006 174.600 -0.353 0.000 1.135 385 S CA -0.936 57.059 58.200 -0.341 0.000 1.003 385 S CB 1.750 64.851 63.200 -0.164 0.000 1.067 385 S HN 0.627 nan 8.310 nan 0.000 0.546 386 T N 1.547 116.022 114.554 -0.130 0.000 2.809 386 T HA 0.427 4.777 4.350 -0.000 0.000 0.296 386 T C -0.261 174.448 174.700 0.015 0.000 1.015 386 T CA -0.452 61.617 62.100 -0.052 0.000 0.954 386 T CB 0.561 69.417 68.868 -0.019 0.000 0.950 386 T HN 0.631 nan 8.240 nan 0.000 0.450 387 R N 2.762 123.274 120.500 0.021 0.000 2.410 387 R HA 0.542 4.882 4.340 -0.000 0.000 0.288 387 R C -0.435 175.887 176.300 0.036 0.000 1.051 387 R CA -0.553 55.572 56.100 0.042 0.000 1.021 387 R CB 0.585 30.907 30.300 0.035 0.000 1.032 387 R HN 0.466 nan 8.270 nan 0.000 0.481 388 K N 2.996 123.420 120.400 0.039 0.000 2.535 388 K HA 0.166 4.486 4.320 -0.000 0.000 0.251 388 K C -1.768 174.852 176.600 0.033 0.000 0.942 388 K CA -0.659 55.648 56.287 0.033 0.000 0.798 388 K CB 1.449 33.968 32.500 0.032 0.000 1.267 388 K HN 0.778 nan 8.250 nan 0.000 0.434 389 E N 3.518 123.735 120.200 0.028 0.000 2.248 389 E HA 0.377 4.727 4.350 -0.000 0.000 0.267 389 E C -1.103 175.512 176.600 0.025 0.000 0.877 389 E CA -0.997 55.419 56.400 0.028 0.000 0.759 389 E CB 2.235 31.949 29.700 0.025 0.000 1.182 389 E HN 0.306 nan 8.360 nan 0.000 0.418 390 E N 2.571 122.787 120.200 0.026 0.000 2.255 390 E HA 0.169 4.519 4.350 -0.000 0.000 0.256 390 E C -1.173 175.441 176.600 0.024 0.000 0.887 390 E CA -0.702 55.711 56.400 0.023 0.000 0.782 390 E CB 2.203 31.916 29.700 0.021 0.000 1.214 390 E HN 0.461 nan 8.360 nan 0.000 0.417 391 K N 3.047 123.460 120.400 0.021 0.000 2.416 391 K HA 0.027 4.347 4.320 -0.000 0.000 0.283 391 K C 0.009 176.620 176.600 0.019 0.000 1.037 391 K CA -0.114 56.186 56.287 0.021 0.000 0.995 391 K CB 0.550 33.062 32.500 0.019 0.000 0.938 391 K HN 0.265 nan 8.250 nan 0.000 0.475 392 Q N 2.693 122.505 119.800 0.020 0.000 2.212 392 Q HA 0.089 4.429 4.340 -0.000 0.000 0.238 392 Q C 1.014 177.023 176.000 0.014 0.000 0.955 392 Q CA -0.172 55.641 55.803 0.017 0.000 0.906 392 Q CB 1.179 29.928 28.738 0.020 0.000 1.215 392 Q HN 0.714 nan 8.270 nan 0.000 0.478 393 R N 0.717 121.224 120.500 0.011 0.000 2.152 393 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 393 R C 0.571 176.876 176.300 0.009 0.000 1.117 393 R CA 1.669 57.775 56.100 0.009 0.000 0.981 393 R CB -0.338 29.965 30.300 0.006 0.000 0.870 393 R HN 0.473 nan 8.270 nan 0.000 0.451 394 N N 1.017 119.724 118.700 0.010 0.000 2.441 394 N HA 0.077 4.817 4.740 -0.000 0.000 0.225 394 N C 0.296 175.812 175.510 0.011 0.000 1.208 394 N CA 0.415 53.470 53.050 0.010 0.000 0.847 394 N CB 0.171 38.664 38.487 0.010 0.000 1.121 394 N HN 0.475 nan 8.380 nan 0.000 0.479 395 G N -0.660 108.147 108.800 0.012 0.000 2.350 395 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.298 395 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.298 395 G C -0.505 174.405 174.900 0.018 0.000 1.037 395 G CA 0.652 45.761 45.100 0.014 0.000 1.074 395 G HN 0.547 nan 8.290 nan 0.000 0.511 396 T N -0.648 113.919 114.554 0.021 0.000 2.932 396 T HA 0.531 4.881 4.350 -0.000 0.000 0.318 396 T C -0.799 173.921 174.700 0.032 0.000 1.265 396 T CA -0.642 61.474 62.100 0.027 0.000 1.036 396 T CB 2.097 70.980 68.868 0.025 0.000 1.209 396 T HN 0.715 nan 8.240 nan 0.000 0.484 397 L N 2.394 123.641 121.223 0.040 0.000 2.295 397 L HA 0.699 5.039 4.340 -0.000 0.000 0.285 397 L C -0.322 176.576 176.870 0.047 0.000 1.035 397 L CA 0.268 55.134 54.840 0.043 0.000 0.806 397 L CB 1.360 43.450 42.059 0.050 0.000 1.214 397 L HN 0.657 nan 8.230 nan 0.000 0.426 398 T N 4.729 119.309 114.554 0.043 0.000 2.779 398 T HA 0.540 4.890 4.350 -0.000 0.000 0.280 398 T C -1.076 173.652 174.700 0.046 0.000 0.987 398 T CA -0.325 61.805 62.100 0.049 0.000 0.966 398 T CB 1.422 70.319 68.868 0.048 0.000 0.933 398 T HN 0.483 nan 8.240 nan 0.000 0.442 399 V N 4.687 124.630 119.914 0.049 0.000 2.487 399 V HA 0.875 4.995 4.120 -0.000 0.000 0.298 399 V C -0.367 175.755 176.094 0.047 0.000 1.028 399 V CA -0.340 61.985 62.300 0.042 0.000 0.860 399 V CB 1.700 33.543 31.823 0.033 0.000 0.991 399 V HN 1.037 nan 8.190 nan 0.000 0.427 400 T N 2.784 117.370 114.554 0.053 0.000 2.887 400 T HA 0.721 5.071 4.350 -0.000 0.000 0.288 400 T C -0.508 174.244 174.700 0.088 0.000 1.021 400 T CA -0.558 61.585 62.100 0.071 0.000 1.000 400 T CB 1.722 70.632 68.868 0.071 0.000 1.034 400 T HN 0.959 nan 8.240 nan 0.000 0.467 401 S N 1.029 116.815 115.700 0.145 0.000 2.532 401 S HA 0.649 5.119 4.470 -0.000 0.000 0.299 401 S C -0.802 173.994 174.600 0.328 0.000 1.105 401 S CA -0.536 57.806 58.200 0.236 0.000 1.018 401 S CB 1.249 64.633 63.200 0.307 0.000 1.021 401 S HN 0.883 nan 8.310 nan 0.000 0.483 402 T N 4.818 119.467 114.554 0.160 0.000 2.779 402 T HA 0.516 4.866 4.350 -0.000 0.000 0.280 402 T C -1.042 173.547 174.700 -0.185 0.000 0.987 402 T CA -0.358 61.750 62.100 0.013 0.000 0.966 402 T CB 1.006 69.857 68.868 -0.029 0.000 0.933 402 T HN 0.487 nan 8.240 nan 0.000 0.442 403 L N 6.598 127.545 121.223 -0.460 0.000 2.305 403 L HA 0.543 4.883 4.340 -0.000 0.000 0.284 403 L C -2.625 173.941 176.870 -0.506 0.000 1.013 403 L CA -2.305 52.108 54.840 -0.712 0.000 0.819 403 L CB 1.266 42.391 42.059 -1.555 0.000 1.227 403 L HN 0.300 nan 8.230 nan 0.000 0.417 404 P HA 0.169 nan 4.420 nan 0.000 0.267 404 P C -1.099 176.022 177.300 -0.298 0.000 1.205 404 P CA -0.073 62.861 63.100 -0.278 0.000 0.765 404 P CB 0.845 32.441 31.700 -0.173 0.000 0.828 405 V N 0.924 120.650 119.914 -0.314 0.000 2.919 405 V HA 0.881 5.001 4.120 -0.000 0.000 0.316 405 V C 0.328 176.358 176.094 -0.106 0.000 1.077 405 V CA -1.026 61.116 62.300 -0.263 0.000 0.977 405 V CB 1.575 33.081 31.823 -0.529 0.000 1.039 405 V HN 0.586 nan 8.190 nan 0.000 0.441 406 G N 1.397 110.213 108.800 0.027 0.000 2.406 406 G HA2 0.412 4.372 3.960 -0.000 0.000 0.251 406 G HA3 0.412 4.372 3.960 -0.000 0.000 0.251 406 G C 0.603 175.539 174.900 0.061 0.000 1.271 406 G CA 0.452 45.577 45.100 0.041 0.000 0.859 406 G HN 0.974 nan 8.290 nan 0.000 0.540 407 T N 1.740 116.300 114.554 0.010 0.000 2.777 407 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 407 T C 2.579 177.325 174.700 0.076 0.000 1.040 407 T CA 1.092 63.193 62.100 0.001 0.000 1.141 407 T CB -0.053 68.785 68.868 -0.050 0.000 0.868 407 T HN 0.381 nan 8.240 nan 0.000 0.444 408 R N 1.299 121.838 120.500 0.065 0.000 2.090 408 R HA -0.012 4.328 4.340 -0.000 0.000 0.228 408 R C 1.944 178.295 176.300 0.085 0.000 1.110 408 R CA 1.147 57.288 56.100 0.069 0.000 0.973 408 R CB -0.669 29.658 30.300 0.045 0.000 0.869 408 R HN 0.270 nan 8.270 nan 0.000 0.440 409 D N -0.670 119.796 120.400 0.111 0.000 2.104 409 D HA -0.246 4.394 4.640 -0.000 0.000 0.194 409 D C 1.568 177.974 176.300 0.177 0.000 0.994 409 D CA 1.017 55.097 54.000 0.133 0.000 0.830 409 D CB -0.467 40.450 40.800 0.195 0.000 0.959 409 D HN 0.336 nan 8.370 nan 0.000 0.452 410 W N 1.380 122.733 121.300 0.088 0.000 2.355 410 W HA -0.164 4.496 4.660 0.000 0.000 0.309 410 W C 1.739 178.283 176.519 0.041 0.000 1.206 410 W CA 0.689 58.084 57.345 0.083 0.000 1.284 410 W CB -0.187 29.253 29.460 -0.033 0.000 1.145 410 W HN -0.105 nan 8.180 nan 0.000 0.502 411 I N 1.175 121.827 120.570 0.136 0.000 2.286 411 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 411 I C 2.013 178.117 176.117 -0.020 0.000 1.115 411 I CA 1.643 62.991 61.300 0.081 0.000 1.392 411 I CB -1.381 36.703 38.000 0.141 0.000 1.065 411 I HN 0.076 nan 8.210 nan 0.000 0.418 412 E N 0.166 120.352 120.200 -0.023 0.000 2.358 412 E HA 0.045 4.395 4.350 -0.000 0.000 0.195 412 E C 1.152 177.694 176.600 -0.096 0.000 1.010 412 E CA 0.634 57.009 56.400 -0.040 0.000 0.856 412 E CB 0.049 29.739 29.700 -0.017 0.000 0.795 412 E HN 0.608 nan 8.360 nan 0.000 0.504 413 G N 2.093 110.787 108.800 -0.178 0.000 2.189 413 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.113 413 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.113 413 G C -0.287 174.463 174.900 -0.250 0.000 1.038 413 G CA -0.246 44.710 45.100 -0.241 0.000 0.704 413 G HN 0.139 nan 8.290 nan 0.000 0.490 414 E N 1.518 121.568 120.200 -0.250 0.000 2.383 414 E HA 0.565 4.915 4.350 -0.000 0.000 0.264 414 E C 0.823 177.235 176.600 -0.312 0.000 1.050 414 E CA 0.585 56.822 56.400 -0.271 0.000 0.896 414 E CB 0.618 30.144 29.700 -0.289 0.000 0.982 414 E HN 0.571 nan 8.360 nan 0.000 0.424 415 T N 2.124 116.501 114.554 -0.294 0.000 2.771 415 T HA 0.485 4.835 4.350 -0.000 0.000 0.281 415 T C -0.841 173.752 174.700 -0.178 0.000 0.982 415 T CA -0.641 61.372 62.100 -0.146 0.000 0.978 415 T CB 0.178 69.004 68.868 -0.070 0.000 0.930 415 T HN 0.312 nan 8.240 nan 0.000 0.447 416 Y N 1.573 121.961 120.300 0.147 0.000 2.420 416 Y HA 0.568 5.118 4.550 0.000 0.000 0.334 416 Y C 0.619 176.682 175.900 0.271 0.000 1.094 416 Y CA -0.923 57.325 58.100 0.247 0.000 1.126 416 Y CB 1.888 40.541 38.460 0.321 0.000 1.217 416 Y HN 0.638 nan 8.280 nan 0.000 0.462 417 Q N 1.513 121.564 119.800 0.417 0.000 2.323 417 Q HA 0.505 4.845 4.340 -0.000 0.000 0.271 417 Q C -1.512 174.542 176.000 0.090 0.000 1.048 417 Q CA -0.692 55.237 55.803 0.211 0.000 0.792 417 Q CB 2.699 31.499 28.738 0.104 0.000 1.280 417 Q HN 0.745 nan 8.270 nan 0.000 0.441 418 c N 3.048 121.549 118.600 -0.165 0.000 2.281 418 c HA 0.611 5.181 4.570 -0.000 0.000 0.325 418 c C -0.392 173.522 174.090 -0.293 0.000 1.282 418 c CA -0.374 55.634 56.329 -0.534 0.000 1.640 418 c CB 0.254 42.300 42.510 -0.772 0.000 2.288 418 c HN 0.887 nan 8.230 nan 0.000 0.507 419 R N 4.585 124.922 120.500 -0.271 0.000 2.338 419 R HA 0.700 5.040 4.340 -0.000 0.000 0.317 419 R C -1.351 174.850 176.300 -0.165 0.000 0.968 419 R CA -0.373 55.630 56.100 -0.162 0.000 0.849 419 R CB 1.251 31.491 30.300 -0.101 0.000 1.128 419 R HN 0.679 nan 8.270 nan 0.000 0.448 420 V N 4.069 123.911 119.914 -0.121 0.000 2.347 420 V HA 0.331 4.451 4.120 -0.000 0.000 0.280 420 V C -0.326 175.745 176.094 -0.037 0.000 1.021 420 V CA -0.604 61.644 62.300 -0.087 0.000 0.847 420 V CB 1.641 33.415 31.823 -0.082 0.000 0.990 420 V HN 0.815 nan 8.190 nan 0.000 0.444 421 T N 4.765 119.304 114.554 -0.025 0.000 2.770 421 T HA 0.446 4.796 4.350 -0.000 0.000 0.283 421 T C -0.614 174.104 174.700 0.030 0.000 0.988 421 T CA -0.297 61.802 62.100 -0.001 0.000 0.957 421 T CB 0.628 69.480 68.868 -0.026 0.000 0.930 421 T HN 0.689 nan 8.240 nan 0.000 0.443 422 H N 3.388 122.437 119.070 -0.035 0.000 2.637 422 H HA 0.306 4.862 4.556 -0.000 0.000 0.363 422 H C -2.175 173.132 175.328 -0.035 0.000 1.131 422 H CA -2.221 53.810 56.048 -0.027 0.000 1.183 422 H CB 2.636 32.396 29.762 -0.004 0.000 1.637 422 H HN 0.268 nan 8.280 nan 0.000 0.531 423 P HA -0.139 nan 4.420 nan 0.000 0.214 423 P C 1.349 178.664 177.300 0.024 0.000 1.162 423 P CA 1.190 64.206 63.100 -0.141 0.000 0.879 423 P CB 0.369 31.865 31.700 -0.339 0.000 0.786 424 H N -0.597 118.651 119.070 0.297 0.000 2.293 424 H HA 0.006 4.562 4.556 -0.000 0.000 0.300 424 H C 1.155 176.553 175.328 0.117 0.000 1.082 424 H CA 0.738 56.907 56.048 0.201 0.000 1.308 424 H CB -1.081 28.800 29.762 0.198 0.000 1.375 424 H HN 0.095 nan 8.280 nan 0.000 0.495 425 L N 1.567 122.941 121.223 0.251 0.000 2.473 425 L HA 0.041 4.381 4.340 -0.000 0.000 0.268 425 L C -1.366 175.548 176.870 0.074 0.000 1.215 425 L CA -1.511 53.379 54.840 0.083 0.000 0.823 425 L CB -0.049 42.009 42.059 -0.001 0.000 1.099 425 L HN 0.012 nan 8.230 nan 0.000 0.483 426 P HA -0.049 nan 4.420 nan 0.000 0.290 426 P C -0.638 176.673 177.300 0.019 0.000 1.584 426 P CA -0.138 62.977 63.100 0.024 0.000 0.813 426 P CB -0.350 31.356 31.700 0.011 0.000 1.775 427 R N -1.052 119.466 120.500 0.030 0.000 2.788 427 R HA -0.046 4.294 4.340 -0.000 0.000 0.258 427 R C -0.717 175.585 176.300 0.003 0.000 0.895 427 R CA 0.683 56.794 56.100 0.019 0.000 0.702 427 R CB -2.817 27.489 30.300 0.009 0.000 1.661 427 R HN 0.279 nan 8.270 nan 0.000 0.520 428 A N 2.256 125.075 122.820 -0.002 0.000 1.957 428 A HA 0.501 4.821 4.320 -0.000 0.000 0.286 428 A C -0.945 176.625 177.584 -0.024 0.000 0.993 428 A CA -0.595 51.433 52.037 -0.014 0.000 0.961 428 A CB 1.022 20.015 19.000 -0.012 0.000 1.207 428 A HN 0.552 nan 8.150 nan 0.000 0.340 429 L N 3.274 124.476 121.223 -0.035 0.000 2.614 429 L HA 0.738 5.078 4.340 -0.000 0.000 0.264 429 L C -1.327 175.505 176.870 -0.064 0.000 0.940 429 L CA -0.459 54.350 54.840 -0.051 0.000 0.903 429 L CB 1.708 43.731 42.059 -0.060 0.000 1.306 429 L HN 0.794 nan 8.230 nan 0.000 0.410 430 M N 4.973 124.538 119.600 -0.059 0.000 2.393 430 M HA 0.600 5.080 4.480 -0.000 0.000 0.299 430 M C -1.111 175.158 176.300 -0.051 0.000 1.103 430 M CA -0.808 54.457 55.300 -0.059 0.000 0.910 430 M CB 2.440 35.018 32.600 -0.037 0.000 1.659 430 M HN 0.402 nan 8.290 nan 0.000 0.445 431 R N 1.589 122.056 120.500 -0.056 0.000 2.686 431 R HA 0.728 5.068 4.340 -0.000 0.000 0.286 431 R C -0.901 175.417 176.300 0.029 0.000 0.969 431 R CA -0.504 55.584 56.100 -0.019 0.000 0.898 431 R CB 2.328 32.608 30.300 -0.034 0.000 1.183 431 R HN 0.909 nan 8.270 nan 0.000 0.456 432 S N -0.390 115.355 115.700 0.074 0.000 2.570 432 S HA 0.681 5.151 4.470 -0.000 0.000 0.286 432 S C -0.607 174.098 174.600 0.175 0.000 1.099 432 S CA -0.677 57.600 58.200 0.128 0.000 0.913 432 S CB 2.656 65.910 63.200 0.090 0.000 1.085 432 S HN 0.479 nan 8.310 nan 0.000 0.480 433 T N 0.458 115.166 114.554 0.256 0.000 2.916 433 T HA 0.767 5.117 4.350 -0.000 0.000 0.305 433 T C -1.227 173.646 174.700 0.289 0.000 1.119 433 T CA -0.146 62.138 62.100 0.308 0.000 1.008 433 T CB 1.909 71.020 68.868 0.405 0.000 1.129 433 T HN 1.095 nan 8.240 nan 0.000 0.480 434 T N 1.527 116.171 114.554 0.150 0.000 2.786 434 T HA 0.507 4.857 4.350 -0.000 0.000 0.316 434 T C -1.522 173.005 174.700 -0.288 0.000 1.503 434 T CA -0.812 61.104 62.100 -0.306 0.000 1.019 434 T CB 1.170 69.909 68.868 -0.214 0.000 1.415 434 T HN 0.955 nan 8.240 nan 0.000 0.496 435 K N 1.878 121.845 120.400 -0.722 0.000 2.436 435 K HA 0.397 4.717 4.320 -0.000 0.000 0.275 435 K C -0.043 176.537 176.600 -0.035 0.000 0.999 435 K CA -0.144 56.021 56.287 -0.203 0.000 0.980 435 K CB 0.068 32.344 32.500 -0.374 0.000 0.919 435 K HN 0.430 nan 8.250 nan 0.000 0.484 436 T N 2.364 116.972 114.554 0.090 0.000 2.926 436 T HA 0.094 4.444 4.350 -0.000 0.000 0.307 436 T C 0.110 174.841 174.700 0.052 0.000 1.059 436 T CA -0.351 61.792 62.100 0.072 0.000 1.122 436 T CB 0.707 69.632 68.868 0.095 0.000 0.972 436 T HN 0.785 nan 8.240 nan 0.000 0.545 437 S N 0.645 116.372 115.700 0.046 0.000 2.722 437 S HA 0.936 5.406 4.470 -0.000 0.000 0.292 437 S C 0.308 174.948 174.600 0.068 0.000 1.135 437 S CA -0.214 58.011 58.200 0.042 0.000 1.003 437 S CB 1.588 64.802 63.200 0.022 0.000 1.067 437 S HN 1.403 nan 8.310 nan 0.000 0.546 438 G N 0.083 108.922 108.800 0.064 0.000 2.353 438 G HA2 0.235 4.195 3.960 -0.000 0.000 0.615 438 G HA3 0.235 4.195 3.960 -0.000 0.000 0.615 438 G C -3.419 171.530 174.900 0.082 0.000 1.280 438 G CA -0.972 44.172 45.100 0.074 0.000 1.000 438 G HN 0.765 nan 8.290 nan 0.000 0.516 439 P HA 0.393 nan 4.420 nan 0.000 0.268 439 P C -0.305 177.066 177.300 0.119 0.000 1.208 439 P CA -0.115 63.036 63.100 0.084 0.000 0.777 439 P CB 0.349 32.092 31.700 0.072 0.000 0.875 440 R N 1.116 121.685 120.500 0.116 0.000 2.532 440 R HA 0.840 5.180 4.340 -0.000 0.000 0.295 440 R C -0.666 175.721 176.300 0.145 0.000 0.968 440 R CA -0.843 55.352 56.100 0.157 0.000 0.916 440 R CB 1.816 32.195 30.300 0.131 0.000 1.124 440 R HN 0.550 nan 8.270 nan 0.000 0.463 441 A N 0.936 123.870 122.820 0.190 0.000 2.517 441 A HA 0.668 4.987 4.320 -0.000 0.000 0.297 441 A C -0.928 176.710 177.584 0.091 0.000 1.050 441 A CA -0.636 51.473 52.037 0.121 0.000 0.694 441 A CB 1.754 20.811 19.000 0.095 0.000 1.277 441 A HN 0.761 nan 8.150 nan 0.000 0.400 442 A N 3.354 126.198 122.820 0.040 0.000 2.388 442 A HA 0.736 5.056 4.320 -0.000 0.000 0.257 442 A C -2.353 175.201 177.584 -0.049 0.000 1.095 442 A CA -1.350 50.671 52.037 -0.026 0.000 0.791 442 A CB -0.311 18.679 19.000 -0.017 0.000 1.029 442 A HN 0.562 nan 8.150 nan 0.000 0.489 443 P HA 0.211 nan 4.420 nan 0.000 0.275 443 P C -0.779 176.476 177.300 -0.076 0.000 1.227 443 P CA -0.036 63.032 63.100 -0.053 0.000 0.781 443 P CB 0.656 32.184 31.700 -0.287 0.000 0.906 444 E N 1.018 121.199 120.200 -0.031 0.000 2.249 444 E HA 0.383 4.733 4.350 -0.000 0.000 0.280 444 E C -0.565 175.839 176.600 -0.327 0.000 1.016 444 E CA -0.918 55.364 56.400 -0.197 0.000 0.830 444 E CB 1.085 30.740 29.700 -0.075 0.000 1.081 444 E HN 0.172 nan 8.360 nan 0.000 0.395 445 V N 3.850 123.431 119.914 -0.555 0.000 2.448 445 V HA 0.344 4.464 4.120 -0.000 0.000 0.295 445 V C -1.148 174.509 176.094 -0.730 0.000 1.025 445 V CA -0.848 61.171 62.300 -0.470 0.000 0.859 445 V CB 0.342 31.970 31.823 -0.326 0.000 0.988 445 V HN 0.570 nan 8.190 nan 0.000 0.431 446 Y N 2.302 122.530 120.300 -0.121 0.000 2.442 446 Y HA 0.809 5.359 4.550 -0.000 0.000 0.344 446 Y C 0.199 175.887 175.900 -0.354 0.000 0.976 446 Y CA -0.769 57.183 58.100 -0.248 0.000 1.040 446 Y CB 2.273 40.649 38.460 -0.141 0.000 1.228 446 Y HN 0.725 nan 8.280 nan 0.000 0.451 447 A N 3.562 126.127 122.820 -0.425 0.000 2.371 447 A HA 0.912 5.232 4.320 -0.000 0.000 0.311 447 A C -1.667 175.610 177.584 -0.512 0.000 1.068 447 A CA -0.604 51.273 52.037 -0.266 0.000 0.744 447 A CB 0.637 19.595 19.000 -0.071 0.000 1.239 447 A HN 0.606 nan 8.150 nan 0.000 0.435 448 F N 0.549 120.615 119.950 0.193 0.000 2.603 448 F HA 0.759 5.286 4.527 -0.000 0.000 0.317 448 F C 0.451 176.302 175.800 0.085 0.000 1.066 448 F CA -0.592 57.484 58.000 0.127 0.000 0.941 448 F CB 2.513 41.580 39.000 0.112 0.000 1.291 448 F HN 0.724 nan 8.300 nan 0.000 0.472 449 A N 0.733 123.682 122.820 0.215 0.000 2.343 449 A HA 0.690 5.010 4.320 -0.000 0.000 0.316 449 A C -0.322 177.284 177.584 0.037 0.000 1.104 449 A CA -0.709 51.362 52.037 0.057 0.000 0.768 449 A CB 0.769 19.755 19.000 -0.023 0.000 1.213 449 A HN 0.791 nan 8.150 nan 0.000 0.456 450 T N 1.324 115.870 114.554 -0.014 0.000 2.913 450 T HA 0.596 4.946 4.350 -0.000 0.000 0.297 450 T C -2.019 172.663 174.700 -0.030 0.000 1.029 450 T CA -1.161 60.934 62.100 -0.009 0.000 1.104 450 T CB 0.600 69.458 68.868 -0.017 0.000 0.964 450 T HN 0.483 nan 8.240 nan 0.000 0.532 451 P HA 0.249 nan 4.420 nan 0.000 0.277 451 P C -0.233 177.091 177.300 0.040 0.000 1.271 451 P CA -0.663 62.437 63.100 -0.001 0.000 0.795 451 P CB 0.497 32.210 31.700 0.021 0.000 1.101 452 E N 0.301 120.514 120.200 0.023 0.000 2.414 452 E HA -0.013 4.337 4.350 -0.000 0.000 0.263 452 E C -0.983 175.702 176.600 0.142 0.000 1.000 452 E CA -0.283 56.158 56.400 0.069 0.000 0.914 452 E CB 0.433 30.156 29.700 0.037 0.000 0.948 452 E HN 0.380 nan 8.360 nan 0.000 0.444 453 W N 6.046 127.337 121.300 -0.015 0.000 2.520 453 W HA 0.325 4.985 4.660 -0.000 0.000 0.323 453 W C -2.414 174.104 176.519 -0.002 0.000 1.062 453 W CA -2.624 54.713 57.345 -0.012 0.000 1.215 453 W CB 1.305 30.756 29.460 -0.015 0.000 1.340 453 W HN 0.449 nan 8.180 nan 0.000 0.516 454 P HA 0.073 nan 4.420 nan 0.000 0.260 454 P C 0.473 177.790 177.300 0.029 0.000 1.185 454 P CA 1.793 64.803 63.100 -0.151 0.000 0.763 454 P CB 0.164 31.689 31.700 -0.292 0.000 0.776 455 G N 2.201 111.034 108.800 0.053 0.000 2.176 455 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.232 455 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.232 455 G C 0.328 175.291 174.900 0.105 0.000 0.986 455 G CA -0.044 45.104 45.100 0.080 0.000 0.643 455 G HN 0.511 nan 8.290 nan 0.000 0.522 456 S N -0.019 115.760 115.700 0.131 0.000 2.300 456 S HA 0.370 4.840 4.470 -0.000 0.000 0.172 456 S C 1.280 175.965 174.600 0.143 0.000 1.484 456 S CA -0.507 57.773 58.200 0.133 0.000 1.265 456 S CB 0.760 64.054 63.200 0.157 0.000 1.313 456 S HN 0.419 nan 8.310 nan 0.000 0.387 457 R N 1.167 121.742 120.500 0.126 0.000 2.092 457 R HA -0.030 4.310 4.340 -0.000 0.000 0.231 457 R C -0.019 176.425 176.300 0.240 0.000 1.119 457 R CA 1.085 57.278 56.100 0.156 0.000 0.970 457 R CB -0.005 30.362 30.300 0.113 0.000 0.864 457 R HN 0.292 nan 8.270 nan 0.000 0.440 458 D N 0.749 121.252 120.400 0.171 0.000 2.491 458 D HA 0.061 4.701 4.640 -0.000 0.000 0.228 458 D C -0.376 176.011 176.300 0.145 0.000 1.183 458 D CA 0.313 54.383 54.000 0.115 0.000 0.827 458 D CB 0.237 41.032 40.800 -0.009 0.000 0.989 458 D HN 0.287 nan 8.370 nan 0.000 0.494 459 K N -1.170 119.424 120.400 0.323 0.000 2.568 459 K HA 0.629 4.949 4.320 -0.000 0.000 0.273 459 K C -0.792 175.966 176.600 0.264 0.000 0.951 459 K CA -1.023 55.453 56.287 0.314 0.000 0.854 459 K CB 2.381 34.951 32.500 0.118 0.000 1.424 459 K HN -0.315 nan 8.250 nan 0.000 0.427 460 R N 0.454 121.054 120.500 0.167 0.000 2.817 460 R HA 0.531 4.871 4.340 -0.000 0.000 0.268 460 R C -1.039 175.204 176.300 -0.096 0.000 1.027 460 R CA -0.940 55.139 56.100 -0.035 0.000 0.928 460 R CB 2.239 32.401 30.300 -0.230 0.000 1.228 460 R HN 0.839 nan 8.270 nan 0.000 0.469 461 T N 1.901 116.381 114.554 -0.122 0.000 2.812 461 T HA 0.527 4.877 4.350 -0.000 0.000 0.282 461 T C -0.060 174.549 174.700 -0.151 0.000 0.990 461 T CA -0.608 61.404 62.100 -0.147 0.000 0.960 461 T CB 1.087 69.888 68.868 -0.111 0.000 0.948 461 T HN 0.190 nan 8.240 nan 0.000 0.438 462 L N 2.583 123.659 121.223 -0.245 0.000 2.295 462 L HA 0.803 5.143 4.340 -0.000 0.000 0.285 462 L C 0.202 177.064 176.870 -0.013 0.000 1.035 462 L CA -0.982 53.749 54.840 -0.181 0.000 0.806 462 L CB 1.274 43.074 42.059 -0.431 0.000 1.214 462 L HN 0.691 nan 8.230 nan 0.000 0.426 463 A N 2.506 125.486 122.820 0.267 0.000 2.343 463 A HA 0.617 4.937 4.320 -0.000 0.000 0.316 463 A C -1.090 176.869 177.584 0.626 0.000 1.104 463 A CA -0.435 51.861 52.037 0.432 0.000 0.768 463 A CB 1.610 20.817 19.000 0.346 0.000 1.213 463 A HN 0.772 nan 8.150 nan 0.000 0.456 464 c N 3.513 122.486 118.600 0.622 0.000 2.408 464 c HA 0.751 5.321 4.570 -0.000 0.000 0.321 464 c C -0.988 173.313 174.090 0.352 0.000 1.245 464 c CA -0.571 55.986 56.329 0.379 0.000 1.523 464 c CB 0.523 43.071 42.510 0.063 0.000 2.178 464 c HN 0.937 nan 8.230 nan 0.000 0.488 465 L N 8.226 129.622 121.223 0.289 0.000 2.294 465 L HA 0.686 5.026 4.340 -0.000 0.000 0.283 465 L C -0.880 176.060 176.870 0.116 0.000 1.015 465 L CA -0.091 54.809 54.840 0.100 0.000 0.831 465 L CB 0.848 43.018 42.059 0.184 0.000 1.217 465 L HN 0.503 nan 8.230 nan 0.000 0.420 466 I N 5.572 126.182 120.570 0.067 0.000 2.339 466 I HA 0.478 4.648 4.170 -0.000 0.000 0.290 466 I C -0.190 176.140 176.117 0.354 0.000 0.994 466 I CA -0.264 61.111 61.300 0.125 0.000 1.191 466 I CB 1.249 39.253 38.000 0.006 0.000 1.343 466 I HN 0.816 nan 8.210 nan 0.000 0.458 467 Q N 4.586 124.599 119.800 0.355 0.000 2.511 467 Q HA 0.501 4.841 4.340 -0.000 0.000 0.289 467 Q C -0.668 175.472 176.000 0.233 0.000 1.021 467 Q CA -0.798 55.190 55.803 0.309 0.000 0.785 467 Q CB 1.961 30.809 28.738 0.184 0.000 1.472 467 Q HN 0.433 nan 8.270 nan 0.000 0.411 468 N N -0.748 117.979 118.700 0.045 0.000 2.776 468 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 468 N C -1.358 174.175 175.510 0.038 0.000 1.111 468 N CA 1.417 54.470 53.050 0.005 0.000 0.711 468 N CB -1.754 36.763 38.487 0.050 0.000 1.065 468 N HN 0.630 nan 8.380 nan 0.000 0.556 469 F N -0.333 119.627 119.950 0.017 0.000 2.470 469 F HA 0.846 5.373 4.527 0.000 0.000 0.329 469 F C 0.435 176.330 175.800 0.158 0.000 1.072 469 F CA -1.308 56.643 58.000 -0.083 0.000 0.989 469 F CB 1.321 40.059 39.000 -0.437 0.000 1.193 469 F HN -0.001 nan 8.300 nan 0.000 0.481 470 M N 0.630 120.457 119.600 0.378 0.000 2.414 470 M HA 0.592 5.072 4.480 -0.000 0.000 0.287 470 M C -3.308 173.287 176.300 0.492 0.000 1.181 470 M CA -1.870 53.708 55.300 0.464 0.000 0.933 470 M CB 2.261 35.061 32.600 0.334 0.000 1.732 470 M HN 0.257 nan 8.290 nan 0.000 0.486 471 P HA 0.093 nan 4.420 nan 0.000 0.282 471 P C 0.012 177.491 177.300 0.298 0.000 1.286 471 P CA -0.092 63.176 63.100 0.281 0.000 0.777 471 P CB 0.272 32.061 31.700 0.149 0.000 1.184 472 E N -1.035 119.045 120.200 -0.200 0.000 2.427 472 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 472 E C -0.482 176.189 176.600 0.117 0.000 1.028 472 E CA 0.374 56.551 56.400 -0.371 0.000 0.864 472 E CB -0.562 28.450 29.700 -1.146 0.000 0.813 472 E HN 0.262 nan 8.360 nan 0.000 0.514 473 D N 1.602 122.058 120.400 0.093 0.000 2.401 473 D HA 0.289 4.929 4.640 -0.000 0.000 0.254 473 D C -0.473 175.878 176.300 0.085 0.000 1.192 473 D CA 0.508 54.547 54.000 0.065 0.000 0.885 473 D CB 0.913 41.732 40.800 0.031 0.000 1.147 473 D HN 0.234 nan 8.370 nan 0.000 0.478 474 I N 0.909 121.507 120.570 0.047 0.000 2.743 474 I HA 0.135 4.305 4.170 -0.000 0.000 0.292 474 I C -1.170 174.937 176.117 -0.017 0.000 1.343 474 I CA -0.363 60.923 61.300 -0.024 0.000 1.038 474 I CB 1.578 39.409 38.000 -0.282 0.000 1.311 474 I HN 0.111 nan 8.210 nan 0.000 0.426 475 S N 5.142 120.837 115.700 -0.008 0.000 2.475 475 S HA 0.671 5.141 4.470 -0.000 0.000 0.298 475 S C -0.809 173.752 174.600 -0.065 0.000 1.119 475 S CA -0.541 57.661 58.200 0.004 0.000 1.085 475 S CB 1.895 65.144 63.200 0.081 0.000 1.028 475 S HN 0.330 nan 8.310 nan 0.000 0.489 476 V N 4.549 124.421 119.914 -0.070 0.000 2.495 476 V HA 0.555 4.675 4.120 -0.000 0.000 0.298 476 V C -0.238 175.715 176.094 -0.236 0.000 1.031 476 V CA -0.697 61.500 62.300 -0.171 0.000 0.871 476 V CB 1.509 33.246 31.823 -0.143 0.000 0.988 476 V HN 0.937 nan 8.190 nan 0.000 0.432 477 Q N 2.940 122.531 119.800 -0.348 0.000 2.451 477 Q HA 0.616 4.956 4.340 -0.000 0.000 0.281 477 Q C -2.075 173.682 176.000 -0.404 0.000 1.099 477 Q CA -0.945 54.669 55.803 -0.314 0.000 0.806 477 Q CB 2.579 31.183 28.738 -0.224 0.000 1.419 477 Q HN 0.571 nan 8.270 nan 0.000 0.427 478 W N 1.010 122.199 121.300 -0.185 0.000 2.666 478 W HA 0.644 5.304 4.660 -0.000 0.000 0.334 478 W C -1.248 175.287 176.519 0.027 0.000 1.051 478 W CA -0.540 56.768 57.345 -0.062 0.000 1.224 478 W CB 1.669 31.106 29.460 -0.039 0.000 1.405 478 W HN 0.480 nan 8.180 nan 0.000 0.513 479 L N 2.654 124.067 121.223 0.317 0.000 2.401 479 L HA 0.477 4.817 4.340 -0.000 0.000 0.266 479 L C -0.569 176.489 176.870 0.315 0.000 0.991 479 L CA -0.876 54.106 54.840 0.236 0.000 0.818 479 L CB 2.111 44.236 42.059 0.111 0.000 1.321 479 L HN 0.465 nan 8.230 nan 0.000 0.413 480 H N 4.121 123.253 119.070 0.103 0.000 2.840 480 H HA 0.289 4.845 4.556 -0.000 0.000 0.340 480 H C -0.587 174.721 175.328 -0.034 0.000 1.004 480 H CA -0.421 55.620 56.048 -0.013 0.000 1.288 480 H CB 1.208 30.987 29.762 0.029 0.000 1.607 480 H HN 0.777 nan 8.280 nan 0.000 0.522 481 N N 4.312 122.825 118.700 -0.311 0.000 2.776 481 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 481 N C -0.095 175.356 175.510 -0.099 0.000 1.111 481 N CA 1.352 54.256 53.050 -0.244 0.000 0.711 481 N CB -1.030 37.277 38.487 -0.301 0.000 1.065 481 N HN 0.952 nan 8.380 nan 0.000 0.556 482 E N -2.433 117.739 120.200 -0.045 0.000 2.971 482 E HA -0.264 4.086 4.350 -0.000 0.000 0.271 482 E C 0.131 176.736 176.600 0.007 0.000 1.053 482 E CA 1.220 57.615 56.400 -0.009 0.000 0.817 482 E CB -1.384 28.306 29.700 -0.016 0.000 1.410 482 E HN 0.504 nan 8.360 nan 0.000 0.445 483 V N -1.313 118.609 119.914 0.013 0.000 2.394 483 V HA 0.352 4.472 4.120 -0.000 0.000 0.282 483 V C 0.217 176.356 176.094 0.075 0.000 1.031 483 V CA -0.763 61.559 62.300 0.036 0.000 0.881 483 V CB 1.806 33.645 31.823 0.027 0.000 0.982 483 V HN 0.166 nan 8.190 nan 0.000 0.451 484 Q N 3.595 123.434 119.800 0.066 0.000 2.289 484 Q HA 0.362 4.702 4.340 -0.000 0.000 0.273 484 Q C -0.637 175.425 176.000 0.103 0.000 1.029 484 Q CA -0.204 55.644 55.803 0.075 0.000 0.896 484 Q CB 0.776 29.529 28.738 0.024 0.000 1.182 484 Q HN 0.846 nan 8.270 nan 0.000 0.385 485 L N 6.352 127.668 121.223 0.156 0.000 2.417 485 L HA 0.311 4.651 4.340 -0.000 0.000 0.268 485 L C -1.879 175.076 176.870 0.143 0.000 1.158 485 L CA -2.111 52.828 54.840 0.164 0.000 0.819 485 L CB 0.185 42.373 42.059 0.214 0.000 1.112 485 L HN 0.606 nan 8.230 nan 0.000 0.458 486 P HA -0.038 nan 4.420 nan 0.000 0.265 486 P C -0.247 177.107 177.300 0.089 0.000 1.187 486 P CA -0.032 63.111 63.100 0.072 0.000 0.766 486 P CB 0.486 32.212 31.700 0.043 0.000 0.820 487 D N 1.912 122.337 120.400 0.042 0.000 2.219 487 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 487 D C 1.845 177.996 176.300 -0.247 0.000 0.970 487 D CA 1.433 55.407 54.000 -0.045 0.000 0.851 487 D CB -0.425 40.344 40.800 -0.052 0.000 0.943 487 D HN 0.395 nan 8.370 nan 0.000 0.488 488 A N 0.670 123.420 122.820 -0.117 0.000 2.121 488 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 488 A C 2.025 179.545 177.584 -0.106 0.000 1.154 488 A CA 0.714 52.681 52.037 -0.116 0.000 0.679 488 A CB -0.210 18.755 19.000 -0.059 0.000 0.795 488 A HN 0.022 nan 8.150 nan 0.000 0.458 489 R N -0.167 120.296 120.500 -0.061 0.000 2.236 489 R HA -0.002 4.338 4.340 -0.000 0.000 0.208 489 R C 0.444 176.731 176.300 -0.021 0.000 1.036 489 R CA 0.855 56.941 56.100 -0.024 0.000 1.001 489 R CB -0.248 30.069 30.300 0.028 0.000 0.896 489 R HN 0.936 nan 8.270 nan 0.000 0.464 490 H N -1.977 117.076 119.070 -0.027 0.000 2.855 490 H HA 0.492 5.048 4.556 -0.000 0.000 0.363 490 H C -1.154 174.201 175.328 0.045 0.000 1.185 490 H CA -0.782 55.254 56.048 -0.019 0.000 1.174 490 H CB 1.909 31.700 29.762 0.048 0.000 1.857 490 H HN -0.098 nan 8.280 nan 0.000 0.565 491 S N 0.923 116.730 115.700 0.179 0.000 2.619 491 S HA 0.407 4.877 4.470 -0.000 0.000 0.280 491 S C -1.015 173.755 174.600 0.283 0.000 1.150 491 S CA -0.807 57.473 58.200 0.134 0.000 0.978 491 S CB 1.678 64.910 63.200 0.054 0.000 1.041 491 S HN 0.700 nan 8.310 nan 0.000 0.485 492 T N 3.068 117.788 114.554 0.278 0.000 2.823 492 T HA 0.666 5.016 4.350 -0.000 0.000 0.279 492 T C 0.521 175.337 174.700 0.194 0.000 0.998 492 T CA -0.598 61.666 62.100 0.275 0.000 0.994 492 T CB 1.490 70.517 68.868 0.266 0.000 0.960 492 T HN 0.915 nan 8.240 nan 0.000 0.448 493 T N 1.673 116.361 114.554 0.222 0.000 2.828 493 T HA 0.306 4.656 4.350 -0.000 0.000 0.290 493 T C 0.111 174.886 174.700 0.125 0.000 1.019 493 T CA -1.011 61.197 62.100 0.180 0.000 1.031 493 T CB 0.511 69.534 68.868 0.258 0.000 1.001 493 T HN 0.325 nan 8.240 nan 0.000 0.531 494 Q N 1.289 121.134 119.800 0.074 0.000 2.354 494 Q HA 0.304 4.644 4.340 -0.000 0.000 0.244 494 Q C -2.322 173.674 176.000 -0.006 0.000 0.969 494 Q CA -1.927 53.898 55.803 0.036 0.000 0.885 494 Q CB 0.319 29.067 28.738 0.017 0.000 1.241 494 Q HN 0.523 nan 8.270 nan 0.000 0.461 495 P HA 0.113 nan 4.420 nan 0.000 0.268 495 P C -0.637 176.615 177.300 -0.080 0.000 1.204 495 P CA 0.409 63.489 63.100 -0.033 0.000 0.768 495 P CB 0.599 32.273 31.700 -0.044 0.000 0.842 496 R N 1.907 122.217 120.500 -0.317 0.000 2.750 496 R HA 0.395 4.735 4.340 -0.000 0.000 0.281 496 R C -0.178 175.984 176.300 -0.230 0.000 0.972 496 R CA -1.028 54.879 56.100 -0.322 0.000 0.912 496 R CB 2.074 31.989 30.300 -0.642 0.000 1.187 496 R HN 0.342 nan 8.270 nan 0.000 0.464 497 K N 1.423 121.760 120.400 -0.107 0.000 2.350 497 K HA 0.069 4.389 4.320 -0.000 0.000 0.279 497 K C 0.480 177.086 176.600 0.009 0.000 1.027 497 K CA 0.028 56.141 56.287 -0.290 0.000 0.969 497 K CB 0.937 33.246 32.500 -0.318 0.000 0.954 497 K HN 0.652 nan 8.250 nan 0.000 0.474 498 T N -0.109 114.435 114.554 -0.015 0.000 2.715 498 T HA 0.079 4.429 4.350 -0.000 0.000 0.320 498 T C 1.014 175.704 174.700 -0.018 0.000 1.046 498 T CA -0.248 61.896 62.100 0.073 0.000 0.983 498 T CB 0.467 69.334 68.868 -0.003 0.000 1.183 498 T HN 0.475 nan 8.240 nan 0.000 0.522 499 K N -0.049 120.337 120.400 -0.024 0.000 2.525 499 K HA 0.190 4.509 4.320 -0.000 0.000 0.192 499 K C 1.313 177.882 176.600 -0.051 0.000 1.029 499 K CA 0.363 56.631 56.287 -0.032 0.000 1.029 499 K CB -0.239 32.244 32.500 -0.028 0.000 0.814 499 K HN 0.689 nan 8.250 nan 0.000 0.503 500 G N -0.728 108.028 108.800 -0.072 0.000 3.019 500 G HA2 0.054 4.014 3.960 -0.000 0.000 0.152 500 G HA3 0.054 4.014 3.960 -0.000 0.000 0.152 500 G C 0.434 175.254 174.900 -0.132 0.000 1.320 500 G CA -0.402 44.650 45.100 -0.081 0.000 1.013 500 G HN -0.027 nan 8.290 nan 0.000 0.593 501 S N -0.619 115.000 115.700 -0.134 0.000 2.503 501 S HA 0.260 4.730 4.470 -0.000 0.000 0.215 501 S C 1.211 175.627 174.600 -0.307 0.000 1.003 501 S CA 0.366 58.461 58.200 -0.174 0.000 0.910 501 S CB 0.184 63.336 63.200 -0.081 0.000 0.790 501 S HN 0.777 nan 8.310 nan 0.000 0.514 502 G N 0.324 108.955 108.800 -0.282 0.000 2.543 502 G HA2 0.585 4.545 3.960 -0.000 0.000 0.290 502 G HA3 0.585 4.545 3.960 -0.000 0.000 0.290 502 G C -0.703 173.816 174.900 -0.635 0.000 1.310 502 G CA -0.412 44.490 45.100 -0.330 0.000 1.025 502 G HN 0.204 nan 8.290 nan 0.000 0.502 503 F N -1.221 118.390 119.950 -0.565 0.000 2.613 503 F HA 0.727 5.254 4.527 -0.000 0.000 0.342 503 F C -0.098 175.317 175.800 -0.641 0.000 1.066 503 F CA -0.704 56.918 58.000 -0.631 0.000 1.002 503 F CB 2.156 40.714 39.000 -0.737 0.000 1.319 503 F HN 0.521 nan 8.300 nan 0.000 0.495 504 F N -0.124 119.728 119.950 -0.163 0.000 2.613 504 F HA 0.845 5.371 4.527 -0.000 0.000 0.310 504 F C -1.542 174.363 175.800 0.174 0.000 1.085 504 F CA -1.593 56.412 58.000 0.009 0.000 0.945 504 F CB 0.999 39.956 39.000 -0.072 0.000 1.298 504 F HN 0.411 nan 8.300 nan 0.000 0.455 505 V N -0.324 119.801 119.914 0.352 0.000 3.040 505 V HA 0.705 4.825 4.120 -0.000 0.000 0.312 505 V C -1.514 174.689 176.094 0.181 0.000 1.115 505 V CA -1.166 61.283 62.300 0.248 0.000 0.998 505 V CB 1.912 33.877 31.823 0.238 0.000 1.042 505 V HN 0.847 nan 8.190 nan 0.000 0.433 506 F N 1.136 121.282 119.950 0.328 0.000 2.480 506 F HA 0.771 5.298 4.527 -0.000 0.000 0.329 506 F C 0.594 176.547 175.800 0.254 0.000 1.091 506 F CA -0.202 57.972 58.000 0.290 0.000 0.972 506 F CB 2.256 41.414 39.000 0.265 0.000 1.150 506 F HN 0.685 nan 8.300 nan 0.000 0.467 507 S N 2.854 118.849 115.700 0.491 0.000 2.500 507 S HA 0.617 5.087 4.470 -0.000 0.000 0.301 507 S C -0.996 173.913 174.600 0.514 0.000 1.092 507 S CA -0.680 57.810 58.200 0.483 0.000 1.030 507 S CB 1.081 64.553 63.200 0.453 0.000 1.031 507 S HN 0.710 nan 8.310 nan 0.000 0.483 508 R N 3.232 123.943 120.500 0.353 0.000 2.494 508 R HA 0.725 5.065 4.340 -0.000 0.000 0.305 508 R C -1.913 174.349 176.300 -0.064 0.000 0.959 508 R CA -0.705 55.476 56.100 0.135 0.000 0.864 508 R CB 1.164 31.512 30.300 0.081 0.000 1.159 508 R HN 0.521 nan 8.270 nan 0.000 0.446 509 L N 3.401 124.406 121.223 -0.363 0.000 2.446 509 L HA 0.372 4.712 4.340 -0.000 0.000 0.268 509 L C -1.176 175.435 176.870 -0.432 0.000 0.975 509 L CA -0.164 54.323 54.840 -0.589 0.000 0.848 509 L CB 1.993 43.188 42.059 -1.441 0.000 1.225 509 L HN 0.669 nan 8.230 nan 0.000 0.410 510 E N 4.142 124.182 120.200 -0.267 0.000 2.289 510 E HA 0.511 4.861 4.350 -0.000 0.000 0.278 510 E C -0.545 175.934 176.600 -0.202 0.000 1.032 510 E CA -0.442 55.840 56.400 -0.196 0.000 0.854 510 E CB 1.767 31.398 29.700 -0.115 0.000 1.046 510 E HN 0.497 nan 8.360 nan 0.000 0.409 511 V N -0.060 119.745 119.914 -0.183 0.000 2.960 511 V HA 0.702 4.822 4.120 -0.000 0.000 0.315 511 V C -0.034 176.087 176.094 0.045 0.000 1.087 511 V CA -0.825 61.395 62.300 -0.135 0.000 0.982 511 V CB 1.843 33.431 31.823 -0.391 0.000 1.039 511 V HN 0.759 nan 8.190 nan 0.000 0.437 512 T N -0.335 114.234 114.554 0.024 0.000 2.945 512 T HA 0.490 4.840 4.350 -0.000 0.000 0.286 512 T C 0.828 175.268 174.700 -0.434 0.000 1.025 512 T CA -0.082 61.965 62.100 -0.087 0.000 1.039 512 T CB 1.873 70.679 68.868 -0.104 0.000 1.068 512 T HN 0.970 nan 8.240 nan 0.000 0.497 513 R N 0.923 120.867 120.500 -0.927 0.000 2.091 513 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 513 R C 2.451 178.127 176.300 -1.041 0.000 1.136 513 R CA 1.857 56.859 56.100 -1.829 0.000 0.959 513 R CB -1.079 28.606 30.300 -1.025 0.000 0.856 513 R HN 0.831 nan 8.270 nan 0.000 0.437 514 A N 0.773 123.298 122.820 -0.492 0.000 1.948 514 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 514 A C 1.922 179.415 177.584 -0.152 0.000 1.177 514 A CA 1.894 53.776 52.037 -0.258 0.000 0.636 514 A CB -0.474 18.443 19.000 -0.138 0.000 0.815 514 A HN 0.596 nan 8.150 nan 0.000 0.449 515 E N -1.255 118.888 120.200 -0.095 0.000 2.047 515 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 515 E C 1.843 178.580 176.600 0.227 0.000 0.987 515 E CA 1.485 57.956 56.400 0.119 0.000 0.799 515 E CB -0.328 29.429 29.700 0.095 0.000 0.752 515 E HN 1.030 nan 8.360 nan 0.000 0.449 516 W N 1.703 123.155 121.300 0.253 0.000 2.584 516 W HA 0.067 4.727 4.660 0.000 0.000 0.264 516 W C 1.275 177.892 176.519 0.162 0.000 1.264 516 W CA 0.457 57.974 57.345 0.287 0.000 1.306 516 W CB -0.251 29.413 29.460 0.339 0.000 1.110 516 W HN -0.080 nan 8.180 nan 0.000 0.606 517 E N 0.386 120.565 120.200 -0.035 0.000 2.152 517 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 517 E C 2.221 178.859 176.600 0.064 0.000 0.983 517 E CA 1.138 57.558 56.400 0.034 0.000 0.818 517 E CB -0.313 29.310 29.700 -0.127 0.000 0.758 517 E HN 0.354 nan 8.360 nan 0.000 0.467 518 Q N 1.397 121.231 119.800 0.058 0.000 2.049 518 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 518 Q C 0.330 176.361 176.000 0.053 0.000 0.971 518 Q CA 1.155 56.989 55.803 0.051 0.000 0.833 518 Q CB 0.331 29.103 28.738 0.056 0.000 0.896 518 Q HN -0.108 nan 8.270 nan 0.000 0.434 519 K N 1.110 121.583 120.400 0.122 0.000 2.690 519 K HA 0.089 4.409 4.320 -0.000 0.000 0.264 519 K C -1.929 174.746 176.600 0.125 0.000 1.040 519 K CA -0.153 56.172 56.287 0.064 0.000 0.946 519 K CB 1.110 33.531 32.500 -0.131 0.000 1.268 519 K HN -0.148 nan 8.250 nan 0.000 0.473 520 D N 3.632 124.119 120.400 0.145 0.000 2.801 520 D HA 0.099 4.739 4.640 -0.000 0.000 0.232 520 D C -1.079 175.292 176.300 0.119 0.000 1.128 520 D CA 0.386 54.520 54.000 0.223 0.000 1.003 520 D CB 0.083 41.030 40.800 0.245 0.000 1.110 520 D HN 0.604 nan 8.370 nan 0.000 0.477 521 E N 1.406 121.546 120.200 -0.100 0.000 2.406 521 E HA 0.262 4.612 4.350 -0.000 0.000 0.297 521 E C -1.663 174.805 176.600 -0.220 0.000 0.917 521 E CA -0.638 55.751 56.400 -0.019 0.000 0.795 521 E CB 0.554 30.258 29.700 0.006 0.000 1.285 521 E HN -0.044 nan 8.360 nan 0.000 0.400 522 F N 3.697 123.772 119.950 0.207 0.000 2.551 522 F HA 0.571 5.098 4.527 -0.000 0.000 0.316 522 F C -0.136 175.807 175.800 0.238 0.000 1.089 522 F CA -0.764 57.393 58.000 0.261 0.000 0.915 522 F CB 1.599 40.747 39.000 0.247 0.000 1.186 522 F HN 0.330 nan 8.300 nan 0.000 0.456 523 I N 2.576 123.369 120.570 0.371 0.000 2.362 523 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 523 I C -0.810 175.275 176.117 -0.054 0.000 0.994 523 I CA -0.663 60.715 61.300 0.130 0.000 1.158 523 I CB 1.499 39.529 38.000 0.049 0.000 1.315 523 I HN 0.623 nan 8.210 nan 0.000 0.451 524 c N 7.747 126.111 118.600 -0.392 0.000 2.394 524 c HA 0.506 5.076 4.570 -0.000 0.000 0.362 524 c C 0.289 174.069 174.090 -0.517 0.000 1.268 524 c CA -0.342 55.442 56.329 -0.908 0.000 1.828 524 c CB -0.239 41.597 42.510 -1.123 0.000 2.442 524 c HN 0.875 nan 8.230 nan 0.000 0.549 525 R N 4.727 124.940 120.500 -0.478 0.000 2.480 525 R HA 0.677 5.017 4.340 -0.000 0.000 0.306 525 R C -0.797 175.332 176.300 -0.285 0.000 0.958 525 R CA -0.190 55.732 56.100 -0.297 0.000 0.861 525 R CB 1.291 31.476 30.300 -0.191 0.000 1.171 525 R HN 0.856 nan 8.270 nan 0.000 0.445 526 A N 4.263 126.943 122.820 -0.234 0.000 2.271 526 A HA 0.481 4.801 4.320 -0.000 0.000 0.317 526 A C -0.824 176.686 177.584 -0.124 0.000 1.245 526 A CA -0.654 51.260 52.037 -0.206 0.000 0.857 526 A CB 1.326 20.170 19.000 -0.259 0.000 1.175 526 A HN 0.495 nan 8.150 nan 0.000 0.512 527 V N 4.867 124.745 119.914 -0.061 0.000 2.383 527 V HA 0.393 4.513 4.120 -0.000 0.000 0.275 527 V C 0.054 176.178 176.094 0.050 0.000 1.036 527 V CA -0.135 62.179 62.300 0.023 0.000 0.889 527 V CB 0.720 32.627 31.823 0.140 0.000 0.985 527 V HN 0.941 nan 8.190 nan 0.000 0.459 528 H N 3.532 122.536 119.070 -0.110 0.000 3.038 528 H HA 0.233 4.789 4.556 -0.000 0.000 0.362 528 H C 0.718 175.906 175.328 -0.233 0.000 1.167 528 H CA -0.173 55.803 56.048 -0.119 0.000 1.197 528 H CB 2.473 32.120 29.762 -0.192 0.000 1.840 528 H HN 0.827 nan 8.280 nan 0.000 0.540 529 E N 2.439 122.338 120.200 -0.501 0.000 2.110 529 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 529 E C 1.212 177.674 176.600 -0.230 0.000 0.988 529 E CA 1.219 57.280 56.400 -0.565 0.000 0.804 529 E CB 0.081 29.689 29.700 -0.155 0.000 0.745 529 E HN 0.432 nan 8.360 nan 0.000 0.458 530 A N 1.198 124.086 122.820 0.114 0.000 2.208 530 A HA 0.425 4.745 4.320 -0.000 0.000 0.209 530 A C 1.334 178.974 177.584 0.093 0.000 1.161 530 A CA 0.360 52.494 52.037 0.161 0.000 0.782 530 A CB -0.222 18.948 19.000 0.284 0.000 0.816 530 A HN 0.393 nan 8.150 nan 0.000 0.477 531 A N 0.317 123.186 122.820 0.083 0.000 2.366 531 A HA 0.585 4.905 4.320 -0.000 0.000 0.249 531 A C 0.525 178.069 177.584 -0.067 0.000 1.084 531 A CA 0.492 52.519 52.037 -0.017 0.000 0.794 531 A CB 0.070 19.050 19.000 -0.034 0.000 1.034 531 A HN 1.221 nan 8.150 nan 0.000 0.491 532 S N 0.202 115.864 115.700 -0.063 0.000 2.567 532 S HA 0.725 5.194 4.470 -0.000 0.000 0.270 532 S C -3.277 171.289 174.600 -0.057 0.000 1.152 532 S CA -1.126 57.037 58.200 -0.062 0.000 0.835 532 S CB 0.827 63.999 63.200 -0.048 0.000 1.115 532 S HN 0.555 nan 8.310 nan 0.000 0.459 533 P HA 0.558 nan 4.420 nan 0.000 0.276 533 P C -0.289 176.977 177.300 -0.056 0.000 1.261 533 P CA -0.301 62.770 63.100 -0.049 0.000 0.800 533 P CB 0.316 31.994 31.700 -0.036 0.000 1.066 534 S N -1.159 114.506 115.700 -0.058 0.000 3.635 534 S HA -0.222 4.248 4.470 -0.000 0.000 0.328 534 S C 0.391 174.938 174.600 -0.089 0.000 1.135 534 S CA 1.105 59.272 58.200 -0.056 0.000 0.942 534 S CB -2.397 60.786 63.200 -0.027 0.000 0.930 534 S HN 0.695 nan 8.310 nan 0.000 0.512 535 Q N -1.083 118.625 119.800 -0.153 0.000 2.450 535 Q HA -0.214 4.126 4.340 -0.000 0.000 0.255 535 Q C 0.329 176.259 176.000 -0.116 0.000 1.003 535 Q CA 1.819 57.485 55.803 -0.228 0.000 1.097 535 Q CB -2.017 26.413 28.738 -0.513 0.000 1.544 535 Q HN 1.089 nan 8.270 nan 0.000 0.531 536 T N -3.913 110.594 114.554 -0.078 0.000 2.886 536 T HA 0.785 5.135 4.350 -0.000 0.000 0.292 536 T C -0.376 174.275 174.700 -0.082 0.000 1.012 536 T CA -0.778 61.284 62.100 -0.063 0.000 0.982 536 T CB 2.288 71.136 68.868 -0.034 0.000 1.018 536 T HN 0.003 nan 8.240 nan 0.000 0.451 537 V N 3.634 123.483 119.914 -0.107 0.000 2.588 537 V HA 0.674 4.794 4.120 -0.000 0.000 0.304 537 V C -0.509 175.491 176.094 -0.156 0.000 1.042 537 V CA -0.878 61.345 62.300 -0.128 0.000 0.877 537 V CB 1.599 33.335 31.823 -0.145 0.000 0.996 537 V HN 1.137 nan 8.190 nan 0.000 0.425 538 Q N 3.328 123.039 119.800 -0.149 0.000 2.456 538 Q HA 0.913 5.253 4.340 -0.000 0.000 0.283 538 Q C -1.189 174.713 176.000 -0.164 0.000 1.084 538 Q CA -1.241 54.461 55.803 -0.168 0.000 0.801 538 Q CB 3.129 31.788 28.738 -0.132 0.000 1.434 538 Q HN 0.524 nan 8.270 nan 0.000 0.419 539 R N 0.360 120.751 120.500 -0.182 0.000 2.621 539 R HA 0.732 5.072 4.340 -0.000 0.000 0.284 539 R C -1.711 174.532 176.300 -0.094 0.000 0.998 539 R CA -0.086 55.924 56.100 -0.151 0.000 0.895 539 R CB 2.446 32.626 30.300 -0.201 0.000 1.195 539 R HN 0.848 nan 8.270 nan 0.000 0.450 540 A N 2.726 125.521 122.820 -0.041 0.000 2.310 540 A HA 0.690 5.010 4.320 -0.000 0.000 0.299 540 A C -0.992 176.626 177.584 0.057 0.000 1.147 540 A CA -0.538 51.518 52.037 0.031 0.000 0.818 540 A CB 1.333 20.351 19.000 0.029 0.000 1.096 540 A HN 0.505 nan 8.150 nan 0.000 0.495 541 V N 1.701 121.707 119.914 0.154 0.000 2.925 541 V HA 0.752 4.872 4.120 -0.000 0.000 0.311 541 V C -0.420 175.824 176.094 0.249 0.000 1.104 541 V CA -0.279 62.118 62.300 0.161 0.000 0.954 541 V CB 2.623 34.541 31.823 0.158 0.000 1.022 541 V HN 0.993 nan 8.190 nan 0.000 0.427 542 S N 3.335 119.139 115.700 0.173 0.000 2.513 542 S HA 0.592 5.062 4.470 -0.000 0.000 0.299 542 S C -0.770 173.877 174.600 0.078 0.000 1.087 542 S CA -0.503 57.807 58.200 0.184 0.000 1.012 542 S CB 1.862 65.133 63.200 0.119 0.000 1.044 542 S HN 0.683 nan 8.310 nan 0.000 0.485 543 V N 5.460 125.388 119.914 0.024 0.000 2.421 543 V HA 0.241 4.361 4.120 -0.000 0.000 0.271 543 V C 0.282 176.260 176.094 -0.192 0.000 1.031 543 V CA -0.030 62.129 62.300 -0.234 0.000 1.032 543 V CB -1.356 30.073 31.823 -0.657 0.000 1.009 543 V HN 0.989 nan 8.190 nan 0.000 0.477 544 N N 0.000 118.619 118.700 -0.136 0.000 1.763 544 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 544 N CA 0.000 53.010 53.050 -0.067 0.000 0.885 544 N CB 0.000 38.447 38.487 -0.066 0.000 1.341 544 N HN 0.000 nan 8.380 nan 0.000 0.667