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 3hcz_1_A DATA FIRST_RESID 328 DATA SEQUENCE NAPLLLGKKA PNLYXTDTTG TYRYLYDVQA KYTILFFWDS QCGHCQQETP DATA SEQUENCE KLYDWWLKNR AKGIQVYAAN IERKDEEWLK FIRSKKIGGW LNVRDSKNHT DATA SEQUENCE DFKITYDIYA TPVLYVLDKN KVIIAKRIGY ENLDDFLVQY EKSLKTK 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 328 N HA 0.000 nan 4.740 nan 0.000 0.220 328 N C 0.000 175.491 175.510 -0.032 0.000 1.280 328 N CA 0.000 53.024 53.050 -0.044 0.000 0.885 328 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 329 A N 2.734 125.531 122.820 -0.037 0.000 2.407 329 A HA 0.584 4.906 4.320 0.003 0.000 0.248 329 A C -1.681 175.882 177.584 -0.034 0.000 1.082 329 A CA -0.703 51.317 52.037 -0.028 0.000 0.785 329 A CB -0.424 18.560 19.000 -0.027 0.000 1.020 329 A HN 0.652 nan 8.150 nan 0.000 0.489 330 P HA 0.181 nan 4.420 nan 0.000 0.269 330 P C -0.527 176.766 177.300 -0.013 0.000 1.215 330 P CA -0.036 63.063 63.100 -0.001 0.000 0.780 330 P CB 0.351 32.065 31.700 0.022 0.000 0.898 331 L N 1.369 122.586 121.223 -0.009 0.000 2.439 331 L HA 0.286 4.628 4.340 0.003 0.000 0.269 331 L C 0.619 177.512 176.870 0.039 0.000 1.179 331 L CA -0.307 54.520 54.840 -0.021 0.000 0.828 331 L CB -0.179 41.844 42.059 -0.061 0.000 1.106 331 L HN 0.237 nan 8.230 nan 0.000 0.467 332 L N 2.859 124.099 121.223 0.028 0.000 2.354 332 L HA 0.466 4.808 4.340 0.003 0.000 0.269 332 L C -0.202 176.707 176.870 0.065 0.000 1.005 332 L CA -0.916 53.953 54.840 0.048 0.000 0.819 332 L CB 2.124 44.201 42.059 0.030 0.000 1.311 332 L HN 0.424 nan 8.230 nan 0.000 0.423 333 L N 2.168 123.439 121.223 0.081 0.000 2.543 333 L HA 0.027 4.369 4.340 0.003 0.000 0.285 333 L C 1.351 178.270 176.870 0.081 0.000 1.236 333 L CA 1.189 56.085 54.840 0.093 0.000 0.871 333 L CB 0.053 42.174 42.059 0.104 0.000 1.121 333 L HN 1.040 nan 8.230 nan 0.000 0.501 334 G N 1.462 110.317 108.800 0.090 0.000 2.179 334 G HA2 -0.224 3.738 3.960 0.003 0.000 0.260 334 G HA3 -0.224 3.738 3.960 0.003 0.000 0.260 334 G C 0.215 175.145 174.900 0.051 0.000 0.977 334 G CA -0.146 45.002 45.100 0.079 0.000 0.641 334 G HN 0.490 nan 8.290 nan 0.000 0.533 335 K N 0.249 120.673 120.400 0.039 0.000 2.156 335 K HA 0.461 4.783 4.320 0.003 0.000 0.250 335 K C 0.216 176.823 176.600 0.012 0.000 0.955 335 K CA -0.926 55.371 56.287 0.018 0.000 0.855 335 K CB 1.781 34.284 32.500 0.005 0.000 1.101 335 K HN 0.211 nan 8.250 nan 0.000 0.434 336 K N 1.165 121.565 120.400 -0.000 0.000 2.412 336 K HA 0.143 4.465 4.320 0.003 0.000 0.281 336 K C -0.217 176.401 176.600 0.029 0.000 1.027 336 K CA -0.115 56.167 56.287 -0.007 0.000 0.989 336 K CB 0.616 33.090 32.500 -0.044 0.000 0.935 336 K HN 0.711 nan 8.250 nan 0.000 0.475 337 A N 6.043 128.896 122.820 0.055 0.000 2.498 337 A HA 0.212 4.534 4.320 0.003 0.000 0.239 337 A C -2.211 175.445 177.584 0.121 0.000 1.068 337 A CA -1.116 50.956 52.037 0.058 0.000 0.766 337 A CB -0.276 18.808 19.000 0.139 0.000 1.003 337 A HN 0.557 nan 8.150 nan 0.000 0.497 338 P HA 0.001 nan 4.420 nan 0.000 0.266 338 P C -0.087 177.173 177.300 -0.067 0.000 1.195 338 P CA -0.071 62.968 63.100 -0.102 0.000 0.768 338 P CB 0.377 31.880 31.700 -0.327 0.000 0.838 339 N N 2.414 120.843 118.700 -0.452 0.000 2.453 339 N HA 0.140 4.882 4.740 0.003 0.000 0.253 339 N C -0.933 174.250 175.510 -0.545 0.000 1.252 339 N CA 0.348 52.815 53.050 -0.971 0.000 0.917 339 N CB 0.022 37.508 38.487 -1.669 0.000 1.117 339 N HN 0.242 nan 8.380 nan 0.000 0.442 340 L N 2.640 123.523 121.223 -0.567 0.000 2.381 340 L HA 0.400 4.742 4.340 0.003 0.000 0.274 340 L C -0.800 175.856 176.870 -0.357 0.000 0.988 340 L CA -0.757 53.933 54.840 -0.251 0.000 0.824 340 L CB 1.166 43.240 42.059 0.024 0.000 1.263 340 L HN 0.533 nan 8.230 nan 0.000 0.410 344 D N 0.411 120.920 120.400 0.182 0.000 2.440 344 D HA 0.292 4.934 4.640 0.003 0.000 0.269 344 D C 1.751 178.241 176.300 0.316 0.000 1.249 344 D CA 0.278 54.419 54.000 0.234 0.000 1.055 344 D CB -0.236 40.657 40.800 0.154 0.000 1.104 344 D HN 0.770 nan 8.370 nan 0.000 0.561 345 T N -4.617 110.056 114.554 0.199 0.000 3.098 345 T HA -0.099 4.253 4.350 0.003 0.000 0.266 345 T C 1.467 176.194 174.700 0.045 0.000 1.145 345 T CA 1.266 63.376 62.100 0.015 0.000 1.092 345 T CB -1.042 67.710 68.868 -0.192 0.000 0.908 345 T HN 0.588 nan 8.240 nan 0.000 0.526 346 T N -2.529 112.069 114.554 0.075 0.000 3.086 346 T HA 0.493 4.845 4.350 0.003 0.000 0.250 346 T C 1.781 176.516 174.700 0.059 0.000 1.074 346 T CA 0.310 62.442 62.100 0.054 0.000 0.988 346 T CB -0.300 68.593 68.868 0.041 0.000 0.988 346 T HN 0.801 nan 8.240 nan 0.000 0.530 347 G N 1.032 109.887 108.800 0.092 0.000 2.143 347 G HA2 -0.232 3.730 3.960 0.003 0.000 0.249 347 G HA3 -0.232 3.730 3.960 0.003 0.000 0.249 347 G C 0.084 174.959 174.900 -0.041 0.000 0.981 347 G CA 0.176 45.297 45.100 0.035 0.000 0.665 347 G HN 0.714 nan 8.290 nan 0.000 0.528 348 T N 0.682 115.241 114.554 0.008 0.000 2.837 348 T HA 0.510 4.862 4.350 0.003 0.000 0.285 348 T C 0.067 174.797 174.700 0.050 0.000 0.984 348 T CA -0.375 61.724 62.100 -0.001 0.000 1.049 348 T CB 1.020 69.918 68.868 0.050 0.000 0.947 348 T HN 0.177 nan 8.240 nan 0.000 0.472 349 Y N 2.802 123.174 120.300 0.119 0.000 2.717 349 Y HA 0.143 4.695 4.550 0.003 0.000 0.330 349 Y C 1.266 177.217 175.900 0.085 0.000 1.217 349 Y CA 0.212 58.406 58.100 0.157 0.000 1.506 349 Y CB 0.329 38.877 38.460 0.146 0.000 1.268 349 Y HN 0.215 nan 8.280 nan 0.000 0.561 350 R N 4.079 124.808 120.500 0.381 0.000 2.513 350 R HA 0.169 4.511 4.340 0.003 0.000 0.283 350 R C -1.469 175.110 176.300 0.465 0.000 1.535 350 R CA -0.965 55.311 56.100 0.294 0.000 1.315 350 R CB 0.106 30.554 30.300 0.247 0.000 1.163 350 R HN 0.478 nan 8.270 nan 0.000 0.573 351 Y N 1.448 121.866 120.300 0.197 0.000 2.597 351 Y HA -0.088 4.463 4.550 0.002 0.000 0.336 351 Y C 1.920 177.810 175.900 -0.017 0.000 1.216 351 Y CA -0.867 57.248 58.100 0.025 0.000 1.463 351 Y CB 0.349 38.721 38.460 -0.146 0.000 1.303 351 Y HN 0.357 nan 8.280 nan 0.000 0.576 352 L N 2.828 123.980 121.223 -0.118 0.000 2.013 352 L HA -0.264 4.078 4.340 0.003 0.000 0.212 352 L C 1.703 178.568 176.870 -0.009 0.000 1.073 352 L CA 1.962 56.526 54.840 -0.460 0.000 0.753 352 L CB -0.825 40.831 42.059 -0.672 0.000 0.890 352 L HN 0.629 nan 8.230 nan 0.000 0.432 353 Y N -0.128 120.085 120.300 -0.146 0.000 2.497 353 Y HA -0.115 4.436 4.550 0.002 0.000 0.292 353 Y C 2.127 178.022 175.900 -0.007 0.000 1.137 353 Y CA 0.721 58.776 58.100 -0.075 0.000 1.285 353 Y CB -0.775 37.643 38.460 -0.070 0.000 0.991 353 Y HN 0.369 nan 8.280 nan 0.000 0.556 354 D N -0.866 119.647 120.400 0.188 0.000 2.349 354 D HA 0.028 4.670 4.640 0.003 0.000 0.215 354 D C 0.305 176.666 176.300 0.102 0.000 1.016 354 D CA 0.260 54.334 54.000 0.122 0.000 0.870 354 D CB 0.301 41.150 40.800 0.082 0.000 0.917 354 D HN -0.063 nan 8.370 nan 0.000 0.524 355 V N 1.594 121.574 119.914 0.110 0.000 2.572 355 V HA -0.006 4.116 4.120 0.003 0.000 0.291 355 V C 0.576 176.718 176.094 0.080 0.000 1.039 355 V CA 0.203 62.572 62.300 0.115 0.000 1.055 355 V CB 1.022 32.924 31.823 0.132 0.000 0.969 355 V HN -0.021 nan 8.190 nan 0.000 0.482 356 Q N 3.229 123.079 119.800 0.084 0.000 2.372 356 Q HA 0.713 5.055 4.340 0.003 0.000 0.259 356 Q C -0.439 175.605 176.000 0.074 0.000 0.993 356 Q CA -0.246 55.593 55.803 0.060 0.000 0.854 356 Q CB 1.792 30.561 28.738 0.052 0.000 1.231 356 Q HN 0.940 nan 8.270 nan 0.000 0.462 357 A N 2.283 125.138 122.820 0.057 0.000 2.594 357 A HA 0.227 4.549 4.320 0.003 0.000 0.296 357 A C -0.046 177.541 177.584 0.006 0.000 1.061 357 A CA -0.694 51.385 52.037 0.070 0.000 0.689 357 A CB 1.319 20.403 19.000 0.140 0.000 1.280 357 A HN 0.745 nan 8.150 nan 0.000 0.406 358 K N -0.172 120.205 120.400 -0.040 0.000 2.063 358 K HA -0.070 4.251 4.320 0.003 0.000 0.208 358 K C -0.571 175.758 176.600 -0.453 0.000 1.048 358 K CA 1.790 57.936 56.287 -0.235 0.000 0.928 358 K CB -0.182 32.171 32.500 -0.245 0.000 0.713 358 K HN 0.631 nan 8.250 nan 0.000 0.442 359 Y N -0.248 120.133 120.300 0.135 0.000 2.457 359 Y HA 0.229 4.781 4.550 0.004 0.000 0.343 359 Y C -0.749 175.242 175.900 0.150 0.000 0.994 359 Y CA -1.185 56.999 58.100 0.141 0.000 1.031 359 Y CB 2.236 40.809 38.460 0.187 0.000 1.246 359 Y HN -0.107 nan 8.280 nan 0.000 0.449 360 T N 1.095 115.816 114.554 0.278 0.000 2.792 360 T HA 0.674 5.026 4.350 0.003 0.000 0.280 360 T C -0.545 174.259 174.700 0.173 0.000 0.990 360 T CA -0.572 61.648 62.100 0.200 0.000 0.960 360 T CB 0.931 69.868 68.868 0.115 0.000 0.939 360 T HN 0.422 nan 8.240 nan 0.000 0.439 361 I N 3.671 124.329 120.570 0.146 0.000 2.312 361 I HA 0.239 4.411 4.170 0.003 0.000 0.291 361 I C -0.273 175.864 176.117 0.033 0.000 1.031 361 I CA -0.836 60.509 61.300 0.075 0.000 1.293 361 I CB 1.100 39.116 38.000 0.028 0.000 1.403 361 I HN 0.476 nan 8.210 nan 0.000 0.484 362 L N 8.777 130.040 121.223 0.067 0.000 2.260 362 L HA 0.410 4.752 4.340 0.003 0.000 0.289 362 L C -1.253 175.610 176.870 -0.013 0.000 1.057 362 L CA 0.161 54.989 54.840 -0.019 0.000 0.811 362 L CB 0.334 42.386 42.059 -0.011 0.000 1.184 362 L HN 0.387 nan 8.230 nan 0.000 0.429 363 F N 6.237 125.963 119.950 -0.374 0.000 2.500 363 F HA 0.538 5.060 4.527 -0.009 0.000 0.349 363 F C -1.290 174.354 175.800 -0.258 0.000 1.127 363 F CA -0.897 56.944 58.000 -0.264 0.000 0.998 363 F CB 0.798 39.617 39.000 -0.301 0.000 1.237 363 F HN 0.309 nan 8.300 nan 0.000 0.439 364 F N 6.700 126.399 119.950 -0.418 0.000 2.410 364 F HA 0.473 5.000 4.527 0.000 0.000 0.349 364 F C -0.264 175.212 175.800 -0.539 0.000 1.117 364 F CA -0.558 57.200 58.000 -0.403 0.000 1.104 364 F CB 0.790 39.592 39.000 -0.329 0.000 1.122 364 F HN 0.513 nan 8.300 nan 0.000 0.483 365 W N 2.396 123.406 121.300 -0.484 0.000 3.025 365 W HA 0.583 5.244 4.660 0.002 0.000 0.343 365 W C -2.363 173.964 176.519 -0.320 0.000 1.246 365 W CA -1.100 55.977 57.345 -0.447 0.000 1.178 365 W CB 1.620 30.817 29.460 -0.439 0.000 1.463 365 W HN 0.420 nan 8.180 nan 0.000 0.578 366 D N 0.523 120.740 120.400 -0.305 0.000 2.855 366 D HA 0.206 4.848 4.640 0.003 0.000 0.241 366 D C 0.921 177.055 176.300 -0.278 0.000 1.277 366 D CA -0.069 53.639 54.000 -0.485 0.000 0.918 366 D CB 2.314 42.941 40.800 -0.289 0.000 1.462 366 D HN 0.372 nan 8.370 nan 0.000 0.559 367 S N 3.075 118.508 115.700 -0.444 0.000 2.419 367 S HA -0.181 4.291 4.470 0.003 0.000 0.233 367 S C 1.226 175.849 174.600 0.040 0.000 1.016 367 S CA 0.744 58.864 58.200 -0.133 0.000 0.974 367 S CB -0.049 63.145 63.200 -0.010 0.000 0.786 367 S HN 0.471 nan 8.310 nan 0.000 0.492 368 Q N 0.241 120.025 119.800 -0.026 0.000 2.515 368 Q HA 0.161 4.503 4.340 0.003 0.000 0.212 368 Q C 1.823 177.850 176.000 0.044 0.000 0.970 368 Q CA 0.337 56.154 55.803 0.022 0.000 0.941 368 Q CB -1.190 27.537 28.738 -0.018 0.000 0.998 368 Q HN 0.693 nan 8.270 nan 0.000 0.518 369 C N -0.044 119.287 119.300 0.052 0.000 2.500 369 C HA 0.328 4.790 4.460 0.003 0.000 0.273 369 C C 1.284 176.350 174.990 0.127 0.000 1.428 369 C CA 0.648 59.713 59.018 0.078 0.000 1.766 369 C CB -0.919 26.871 27.740 0.084 0.000 1.817 369 C HN 0.620 nan 8.230 nan 0.000 0.543 370 G N -1.667 107.242 108.800 0.181 0.000 2.379 370 G HA2 0.030 3.992 3.960 0.003 0.000 0.609 370 G HA3 0.030 3.992 3.960 0.003 0.000 0.609 370 G C -0.055 175.059 174.900 0.357 0.000 1.484 370 G CA -0.006 45.228 45.100 0.224 0.000 0.921 370 G HN 0.290 nan 8.290 nan 0.000 0.658 371 H N -0.373 118.846 119.070 0.248 0.000 2.422 371 H HA -0.024 4.562 4.556 0.050 0.000 0.298 371 H C 2.159 177.594 175.328 0.178 0.000 1.098 371 H CA 2.684 58.877 56.048 0.242 0.000 1.315 371 H CB 0.112 29.938 29.762 0.107 0.000 1.382 371 H HN 0.536 nan 8.280 nan 0.000 0.523 372 C N 2.690 122.029 119.300 0.065 0.000 2.780 372 C HA 0.127 4.589 4.460 0.003 0.000 0.287 372 C C 0.432 175.460 174.990 0.064 0.000 1.288 372 C CA -0.266 58.741 59.018 -0.020 0.000 1.713 372 C CB -1.745 26.012 27.740 0.029 0.000 1.955 372 C HN 0.672 nan 8.230 nan 0.000 0.613 373 Q N 0.696 120.592 119.800 0.161 0.000 2.386 373 Q HA 0.028 4.370 4.340 0.003 0.000 0.282 373 Q C 0.521 176.603 176.000 0.137 0.000 1.050 373 Q CA 0.605 56.510 55.803 0.169 0.000 0.918 373 Q CB 0.766 29.637 28.738 0.222 0.000 1.266 373 Q HN 0.406 nan 8.270 nan 0.000 0.423 374 Q N 1.810 121.680 119.800 0.118 0.000 2.259 374 Q HA -0.091 4.251 4.340 0.003 0.000 0.201 374 Q C 1.528 177.549 176.000 0.035 0.000 0.938 374 Q CA 1.223 57.072 55.803 0.077 0.000 0.872 374 Q CB 0.071 28.866 28.738 0.096 0.000 0.971 374 Q HN 0.890 nan 8.270 nan 0.000 0.494 375 E N 0.601 120.866 120.200 0.110 0.000 2.077 375 E HA -0.122 4.230 4.350 0.003 0.000 0.193 375 E C 1.722 178.290 176.600 -0.053 0.000 0.989 375 E CA 1.714 58.153 56.400 0.064 0.000 0.800 375 E CB 0.148 30.043 29.700 0.325 0.000 0.746 375 E HN 0.205 nan 8.360 nan 0.000 0.452 376 T N 1.527 116.153 114.554 0.119 0.000 2.643 376 T HA -0.108 4.244 4.350 0.003 0.000 0.264 376 T C -1.031 173.650 174.700 -0.031 0.000 1.045 376 T CA 1.880 64.016 62.100 0.060 0.000 1.155 376 T CB -1.154 67.716 68.868 0.003 0.000 0.863 376 T HN 0.314 nan 8.240 nan 0.000 0.420 377 P HA 0.025 nan 4.420 nan 0.000 0.220 377 P C 1.181 178.424 177.300 -0.094 0.000 1.152 377 P CA 1.140 64.182 63.100 -0.096 0.000 0.812 377 P CB 0.008 31.637 31.700 -0.117 0.000 0.792 378 K N -0.547 119.728 120.400 -0.208 0.000 2.097 378 K HA -0.094 4.228 4.320 0.003 0.000 0.205 378 K C 2.130 178.536 176.600 -0.323 0.000 1.050 378 K CA 0.765 56.852 56.287 -0.334 0.000 0.938 378 K CB -0.686 31.413 32.500 -0.668 0.000 0.718 378 K HN 0.031 nan 8.250 nan 0.000 0.442 379 L N 0.356 121.355 121.223 -0.373 0.000 2.083 379 L HA -0.184 4.158 4.340 0.003 0.000 0.209 379 L C 2.087 179.143 176.870 0.309 0.000 1.083 379 L CA 1.605 56.396 54.840 -0.082 0.000 0.752 379 L CB -0.554 41.306 42.059 -0.333 0.000 0.899 379 L HN 0.146 nan 8.230 nan 0.000 0.433 380 Y N 0.320 120.620 120.300 0.001 0.000 2.145 380 Y HA -0.256 4.296 4.550 0.003 0.000 0.286 380 Y C 2.284 178.221 175.900 0.062 0.000 1.145 380 Y CA 2.058 60.036 58.100 -0.204 0.000 1.148 380 Y CB -0.189 37.853 38.460 -0.696 0.000 0.981 380 Y HN 0.307 nan 8.280 nan 0.000 0.507 381 D N -0.740 119.735 120.400 0.126 0.000 2.104 381 D HA -0.257 4.385 4.640 0.003 0.000 0.194 381 D C 1.805 178.150 176.300 0.076 0.000 0.994 381 D CA 1.580 55.620 54.000 0.068 0.000 0.830 381 D CB -1.022 39.815 40.800 0.063 0.000 0.959 381 D HN 0.603 nan 8.370 nan 0.000 0.452 382 W N 0.528 121.835 121.300 0.011 0.000 2.335 382 W HA -0.235 4.424 4.660 -0.002 0.000 0.311 382 W C 2.290 178.847 176.519 0.064 0.000 1.213 382 W CA 1.433 58.812 57.345 0.057 0.000 1.274 382 W CB -0.601 28.932 29.460 0.121 0.000 1.148 382 W HN 0.104 nan 8.180 nan 0.000 0.498 383 W N 0.907 122.282 121.300 0.124 0.000 2.358 383 W HA -0.202 4.457 4.660 -0.002 0.000 0.303 383 W C 2.091 178.414 176.519 -0.326 0.000 1.208 383 W CA 2.599 59.899 57.345 -0.076 0.000 1.274 383 W CB -0.822 28.761 29.460 0.205 0.000 1.138 383 W HN -0.120 nan 8.180 nan 0.000 0.515 384 L N 0.676 121.601 121.223 -0.496 0.000 2.079 384 L HA -0.260 4.082 4.340 0.003 0.000 0.210 384 L C 2.370 178.905 176.870 -0.558 0.000 1.081 384 L CA 1.827 56.269 54.840 -0.664 0.000 0.752 384 L CB -0.785 41.033 42.059 -0.402 0.000 0.896 384 L HN -0.038 nan 8.230 nan 0.000 0.433 385 K N -0.673 119.446 120.400 -0.467 0.000 2.296 385 K HA -0.004 4.317 4.320 0.003 0.000 0.200 385 K C 1.336 177.633 176.600 -0.506 0.000 1.048 385 K CA 0.654 56.692 56.287 -0.415 0.000 0.966 385 K CB 0.131 32.433 32.500 -0.330 0.000 0.754 385 K HN 0.337 nan 8.250 nan 0.000 0.466 386 N N 0.396 118.663 118.700 -0.721 0.000 2.181 386 N HA 0.009 4.750 4.740 0.003 0.000 0.207 386 N C 1.135 176.341 175.510 -0.507 0.000 1.182 386 N CA 0.042 52.674 53.050 -0.697 0.000 0.893 386 N CB 0.665 38.407 38.487 -1.241 0.000 1.032 386 N HN 0.229 nan 8.380 nan 0.000 0.513 387 R N 0.907 121.032 120.500 -0.625 0.000 2.148 387 R HA 0.153 4.495 4.340 0.003 0.000 0.227 387 R C 1.771 177.918 176.300 -0.254 0.000 1.103 387 R CA 1.172 56.967 56.100 -0.508 0.000 0.983 387 R CB -0.294 29.366 30.300 -1.066 0.000 0.874 387 R HN -0.071 nan 8.270 nan 0.000 0.451 388 A N 1.841 124.503 122.820 -0.264 0.000 2.119 388 A HA -0.029 4.292 4.320 0.003 0.000 0.217 388 A C 1.671 179.209 177.584 -0.077 0.000 1.153 388 A CA 0.782 52.728 52.037 -0.151 0.000 0.692 388 A CB -0.242 18.665 19.000 -0.156 0.000 0.799 388 A HN 0.314 nan 8.150 nan 0.000 0.458 389 K N -0.883 119.475 120.400 -0.070 0.000 2.585 389 K HA 0.042 4.363 4.320 0.003 0.000 0.194 389 K C 0.822 177.470 176.600 0.081 0.000 1.037 389 K CA 0.507 56.803 56.287 0.016 0.000 0.964 389 K CB -0.322 32.203 32.500 0.043 0.000 0.787 389 K HN 0.713 nan 8.250 nan 0.000 0.488 390 G N 1.599 110.438 108.800 0.066 0.000 2.270 390 G HA2 -0.210 3.752 3.960 0.003 0.000 0.224 390 G HA3 -0.210 3.752 3.960 0.003 0.000 0.224 390 G C -0.288 174.725 174.900 0.190 0.000 1.079 390 G CA -0.504 44.655 45.100 0.099 0.000 0.807 390 G HN 0.202 nan 8.290 nan 0.000 0.492 391 I N 0.047 120.762 120.570 0.242 0.000 2.447 391 I HA 0.484 4.655 4.170 0.003 0.000 0.287 391 I C -0.009 176.414 176.117 0.510 0.000 1.023 391 I CA -1.004 60.532 61.300 0.393 0.000 1.083 391 I CB 1.968 40.236 38.000 0.447 0.000 1.245 391 I HN 0.167 nan 8.210 nan 0.000 0.434 392 Q N 5.058 125.113 119.800 0.426 0.000 2.266 392 Q HA 0.596 4.938 4.340 0.003 0.000 0.261 392 Q C -1.486 174.624 176.000 0.182 0.000 0.985 392 Q CA -0.563 55.473 55.803 0.388 0.000 0.873 392 Q CB 2.197 31.097 28.738 0.270 0.000 1.306 392 Q HN 0.468 nan 8.270 nan 0.000 0.447 393 V N 4.236 124.057 119.914 -0.155 0.000 2.370 393 V HA 0.240 4.362 4.120 0.003 0.000 0.283 393 V C -1.001 174.859 176.094 -0.390 0.000 1.023 393 V CA -0.680 61.385 62.300 -0.391 0.000 0.857 393 V CB 0.902 32.157 31.823 -0.947 0.000 0.985 393 V HN 0.782 nan 8.190 nan 0.000 0.443 394 Y N 4.655 124.760 120.300 -0.324 0.000 2.650 394 Y HA 0.570 5.123 4.550 0.004 0.000 0.343 394 Y C 0.686 176.381 175.900 -0.343 0.000 1.078 394 Y CA -0.650 57.297 58.100 -0.255 0.000 1.356 394 Y CB 0.492 38.857 38.460 -0.159 0.000 1.204 394 Y HN 0.703 nan 8.280 nan 0.000 0.508 395 A N 5.228 127.738 122.820 -0.517 0.000 2.527 395 A HA 0.635 4.957 4.320 0.003 0.000 0.313 395 A C 0.080 177.634 177.584 -0.049 0.000 1.410 395 A CA -0.162 51.683 52.037 -0.320 0.000 1.060 395 A CB -0.664 17.989 19.000 -0.579 0.000 1.137 395 A HN 0.842 nan 8.150 nan 0.000 0.542 396 A N 3.917 126.637 122.820 -0.166 0.000 2.506 396 A HA 0.331 4.653 4.320 0.003 0.000 0.320 396 A C 0.475 177.857 177.584 -0.336 0.000 1.424 396 A CA -0.589 51.287 52.037 -0.269 0.000 1.044 396 A CB -0.283 18.457 19.000 -0.433 0.000 1.140 396 A HN 0.822 nan 8.150 nan 0.000 0.538 397 N N 2.858 121.250 118.700 -0.513 0.000 2.497 397 N HA 0.098 4.840 4.740 0.003 0.000 0.268 397 N C 0.743 175.734 175.510 -0.865 0.000 1.171 397 N CA -0.144 52.272 53.050 -1.057 0.000 0.948 397 N CB 0.660 38.331 38.487 -1.361 0.000 1.069 397 N HN 0.674 nan 8.380 nan 0.000 0.460 398 I N -0.504 119.519 120.570 -0.913 0.000 3.749 398 I HA 0.245 4.417 4.170 0.003 0.000 0.314 398 I C 0.056 175.841 176.117 -0.554 0.000 1.267 398 I CA -0.240 60.464 61.300 -0.993 0.000 1.169 398 I CB -0.063 37.243 38.000 -1.157 0.000 1.009 398 I HN 0.322 nan 8.210 nan 0.000 0.444 399 E N 1.412 121.299 120.200 -0.523 0.000 2.314 399 E HA 0.357 4.709 4.350 0.003 0.000 0.262 399 E C 0.231 176.690 176.600 -0.235 0.000 1.093 399 E CA -0.748 55.449 56.400 -0.339 0.000 0.908 399 E CB 0.883 30.383 29.700 -0.332 0.000 1.091 399 E HN 0.209 nan 8.360 nan 0.000 0.425 400 R N 1.077 121.491 120.500 -0.143 0.000 2.432 400 R HA 0.212 4.554 4.340 0.003 0.000 0.260 400 R C -0.264 175.992 176.300 -0.074 0.000 0.935 400 R CA 0.211 56.254 56.100 -0.095 0.000 1.080 400 R CB 0.171 30.435 30.300 -0.061 0.000 1.155 400 R HN 0.367 nan 8.270 nan 0.000 0.531 401 K N -0.294 120.064 120.400 -0.069 0.000 2.477 401 K HA 0.269 4.590 4.320 0.003 0.000 0.255 401 K C -0.236 176.390 176.600 0.043 0.000 0.952 401 K CA -0.834 55.447 56.287 -0.011 0.000 0.826 401 K CB 1.982 34.485 32.500 0.005 0.000 1.331 401 K HN -0.295 nan 8.250 nan 0.000 0.437 402 D N 1.197 121.671 120.400 0.122 0.000 2.194 402 D HA -0.124 4.518 4.640 0.003 0.000 0.204 402 D C 1.379 177.840 176.300 0.268 0.000 0.964 402 D CA 1.128 55.306 54.000 0.298 0.000 0.846 402 D CB 0.425 41.378 40.800 0.255 0.000 0.962 402 D HN 0.648 nan 8.370 nan 0.000 0.490 403 E N 0.839 121.128 120.200 0.149 0.000 2.038 403 E HA -0.200 4.151 4.350 0.003 0.000 0.195 403 E C 1.660 178.340 176.600 0.133 0.000 1.000 403 E CA 1.081 57.548 56.400 0.112 0.000 0.803 403 E CB 0.281 30.024 29.700 0.071 0.000 0.750 403 E HN 0.043 nan 8.360 nan 0.000 0.448 404 E N -0.115 120.172 120.200 0.146 0.000 2.107 404 E HA -0.163 4.189 4.350 0.003 0.000 0.191 404 E C 1.558 178.318 176.600 0.268 0.000 0.982 404 E CA 0.679 57.181 56.400 0.170 0.000 0.809 404 E CB -0.522 29.253 29.700 0.125 0.000 0.756 404 E HN 0.476 nan 8.360 nan 0.000 0.459 405 W N 1.971 123.285 121.300 0.024 0.000 2.333 405 W HA -0.174 4.484 4.660 -0.003 0.000 0.316 405 W C 1.896 178.532 176.519 0.195 0.000 1.215 405 W CA 1.497 58.862 57.345 0.034 0.000 1.278 405 W CB -0.674 28.737 29.460 -0.083 0.000 1.154 405 W HN -0.020 nan 8.180 nan 0.000 0.486 406 L N 0.641 121.855 121.223 -0.015 0.000 2.056 406 L HA -0.194 4.148 4.340 0.003 0.000 0.207 406 L C 2.666 179.514 176.870 -0.038 0.000 1.078 406 L CA 1.869 56.578 54.840 -0.220 0.000 0.749 406 L CB -1.099 40.856 42.059 -0.173 0.000 0.901 406 L HN -0.024 nan 8.230 nan 0.000 0.433 407 K N 0.271 120.713 120.400 0.068 0.000 2.063 407 K HA -0.253 4.069 4.320 0.003 0.000 0.208 407 K C 2.209 178.897 176.600 0.147 0.000 1.048 407 K CA 1.707 58.045 56.287 0.086 0.000 0.928 407 K CB -0.218 32.342 32.500 0.100 0.000 0.713 407 K HN 0.112 nan 8.250 nan 0.000 0.442 408 F N 1.430 121.450 119.950 0.116 0.000 2.102 408 F HA -0.156 4.359 4.527 -0.020 0.000 0.298 408 F C 1.869 177.705 175.800 0.061 0.000 1.105 408 F CA 1.435 59.542 58.000 0.178 0.000 1.239 408 F CB -0.075 39.152 39.000 0.378 0.000 0.991 408 F HN -0.032 nan 8.300 nan 0.000 0.474 409 I N 0.177 120.925 120.570 0.297 0.000 2.151 409 I HA -0.362 3.810 4.170 0.003 0.000 0.243 409 I C 2.671 178.719 176.117 -0.115 0.000 1.080 409 I CA 1.788 63.117 61.300 0.049 0.000 1.339 409 I CB -0.574 37.372 38.000 -0.091 0.000 1.039 409 I HN 0.120 nan 8.210 nan 0.000 0.409 410 R N 0.903 121.345 120.500 -0.096 0.000 2.073 410 R HA -0.191 4.151 4.340 0.003 0.000 0.234 410 R C 2.569 178.791 176.300 -0.130 0.000 1.134 410 R CA 2.177 58.211 56.100 -0.109 0.000 0.952 410 R CB -0.204 30.050 30.300 -0.076 0.000 0.850 410 R HN 0.480 nan 8.270 nan 0.000 0.433 411 S N 0.050 115.675 115.700 -0.125 0.000 2.395 411 S HA -0.005 4.467 4.470 0.003 0.000 0.225 411 S C 1.543 176.015 174.600 -0.212 0.000 1.027 411 S CA 0.534 58.663 58.200 -0.119 0.000 0.965 411 S CB 0.088 63.267 63.200 -0.034 0.000 0.812 411 S HN 0.214 nan 8.310 nan 0.000 0.482 412 K N 1.166 121.334 120.400 -0.387 0.000 2.459 412 K HA 0.206 4.528 4.320 0.003 0.000 0.193 412 K C -0.069 176.277 176.600 -0.424 0.000 1.030 412 K CA 0.172 56.166 56.287 -0.489 0.000 1.026 412 K CB -0.266 31.735 32.500 -0.832 0.000 0.809 412 K HN 0.497 nan 8.250 nan 0.000 0.504 413 K N 0.914 121.096 120.400 -0.363 0.000 3.239 413 K HA -0.148 4.174 4.320 0.003 0.000 0.270 413 K C 0.293 176.484 176.600 -0.681 0.000 1.049 413 K CA 0.571 56.637 56.287 -0.369 0.000 0.769 413 K CB -1.963 30.384 32.500 -0.254 0.000 1.305 413 K HN 0.384 nan 8.250 nan 0.000 0.469 414 I N -4.160 115.940 120.570 -0.783 0.000 3.654 414 I HA 0.272 4.444 4.170 0.003 0.000 0.337 414 I C 1.321 176.964 176.117 -0.790 0.000 1.568 414 I CA -0.313 60.111 61.300 -1.460 0.000 1.115 414 I CB 0.861 38.123 38.000 -1.230 0.000 1.300 414 I HN 0.161 nan 8.210 nan 0.000 0.471 415 G N 1.077 109.646 108.800 -0.386 0.000 2.744 415 G HA2 0.015 3.976 3.960 0.003 0.000 0.211 415 G HA3 0.015 3.976 3.960 0.003 0.000 0.211 415 G C 1.335 176.267 174.900 0.052 0.000 1.143 415 G CA 0.625 45.657 45.100 -0.115 0.000 0.788 415 G HN 0.560 nan 8.290 nan 0.000 0.534 416 G N 0.231 109.138 108.800 0.180 0.000 2.421 416 G HA2 0.102 4.064 3.960 0.003 0.000 0.217 416 G HA3 0.102 4.064 3.960 0.003 0.000 0.217 416 G C 0.897 176.019 174.900 0.369 0.000 1.143 416 G CA 0.545 45.874 45.100 0.381 0.000 0.784 416 G HN 0.474 nan 8.290 nan 0.000 0.541 417 W N -0.470 120.767 121.300 -0.106 0.000 1.998 417 W HA 0.638 5.296 4.660 -0.002 0.000 0.441 417 W C -0.322 176.085 176.519 -0.186 0.000 1.859 417 W CA -2.849 54.144 57.345 -0.587 0.000 2.071 417 W CB -0.573 28.093 29.460 -1.322 0.000 1.474 417 W HN -0.115 nan 8.180 nan 0.000 0.734 418 L N 3.591 124.845 121.223 0.053 0.000 2.384 418 L HA 0.242 4.584 4.340 0.003 0.000 0.258 418 L C -0.337 176.492 176.870 -0.069 0.000 1.266 418 L CA -0.431 54.414 54.840 0.009 0.000 1.162 418 L CB -1.819 40.234 42.059 -0.008 0.000 1.375 418 L HN 0.235 nan 8.230 nan 0.000 0.420 419 N N 3.128 121.952 118.700 0.208 0.000 2.452 419 N HA 0.261 5.003 4.740 0.003 0.000 0.266 419 N C -0.354 175.362 175.510 0.344 0.000 1.175 419 N CA 0.190 53.451 53.050 0.351 0.000 0.945 419 N CB 1.438 40.215 38.487 0.483 0.000 1.063 419 N HN 0.412 nan 8.380 nan 0.000 0.472 420 V N 0.357 120.395 119.914 0.206 0.000 3.102 420 V HA 0.731 4.853 4.120 0.003 0.000 0.312 420 V C -0.209 175.735 176.094 -0.250 0.000 1.135 420 V CA -1.076 61.258 62.300 0.057 0.000 1.022 420 V CB 2.660 34.325 31.823 -0.263 0.000 1.056 420 V HN 0.614 nan 8.190 nan 0.000 0.436 421 R N 0.130 120.363 120.500 -0.444 0.000 2.774 421 R HA 0.446 4.788 4.340 0.003 0.000 0.272 421 R C -1.349 174.802 176.300 -0.248 0.000 1.000 421 R CA -0.593 55.087 56.100 -0.700 0.000 0.906 421 R CB 2.101 31.491 30.300 -1.515 0.000 1.227 421 R HN 0.957 nan 8.270 nan 0.000 0.468 422 D N 0.763 121.091 120.400 -0.120 0.000 2.994 422 D HA 0.027 4.669 4.640 0.003 0.000 0.240 422 D C 0.904 177.158 176.300 -0.075 0.000 1.195 422 D CA 0.232 54.225 54.000 -0.012 0.000 0.957 422 D CB 0.314 41.147 40.800 0.056 0.000 1.105 422 D HN 0.508 nan 8.370 nan 0.000 0.477 423 S N 0.479 116.124 115.700 -0.091 0.000 2.453 423 S HA -0.067 4.405 4.470 0.003 0.000 0.231 423 S C 1.406 175.944 174.600 -0.104 0.000 1.005 423 S CA 0.457 58.602 58.200 -0.092 0.000 0.949 423 S CB 0.051 63.214 63.200 -0.061 0.000 0.774 423 S HN 0.162 nan 8.310 nan 0.000 0.510 424 K N 1.301 121.631 120.400 -0.117 0.000 2.437 424 K HA 0.235 4.557 4.320 0.003 0.000 0.205 424 K C -0.548 175.735 176.600 -0.528 0.000 1.026 424 K CA -0.097 56.060 56.287 -0.218 0.000 1.153 424 K CB -0.400 32.073 32.500 -0.046 0.000 0.863 424 K HN 0.509 nan 8.250 nan 0.000 0.502 425 N N 1.620 120.117 118.700 -0.339 0.000 2.708 425 N HA -0.166 4.576 4.740 0.003 0.000 0.255 425 N C -0.044 175.229 175.510 -0.395 0.000 1.046 425 N CA 0.353 53.219 53.050 -0.307 0.000 0.715 425 N CB -1.016 37.333 38.487 -0.229 0.000 0.895 425 N HN 0.351 nan 8.380 nan 0.000 0.545 426 H N -1.816 117.232 119.070 -0.037 0.000 2.893 426 H HA 0.211 4.768 4.556 0.003 0.000 0.270 426 H C -0.004 175.256 175.328 -0.113 0.000 1.095 426 H CA 0.413 56.424 56.048 -0.062 0.000 1.186 426 H CB 0.966 30.726 29.762 -0.005 0.000 1.562 426 H HN 0.204 nan 8.280 nan 0.000 0.536 427 T N 1.222 115.691 114.554 -0.141 0.000 2.841 427 T HA 0.118 4.470 4.350 0.003 0.000 0.285 427 T C -0.486 173.904 174.700 -0.516 0.000 0.991 427 T CA -0.754 61.128 62.100 -0.364 0.000 0.966 427 T CB 2.465 70.934 68.868 -0.665 0.000 0.962 427 T HN 0.012 nan 8.240 nan 0.000 0.438 428 D N 2.360 122.540 120.400 -0.366 0.000 2.467 428 D HA 0.263 4.905 4.640 0.003 0.000 0.220 428 D C 0.247 176.382 176.300 -0.276 0.000 1.103 428 D CA -0.811 53.025 54.000 -0.273 0.000 0.886 428 D CB 0.290 41.000 40.800 -0.151 0.000 1.025 428 D HN 0.344 nan 8.370 nan 0.000 0.514 429 F N 2.387 122.272 119.950 -0.109 0.000 2.234 429 F HA -0.030 4.503 4.527 0.009 0.000 0.299 429 F C 2.285 177.936 175.800 -0.248 0.000 1.087 429 F CA 0.708 58.599 58.000 -0.182 0.000 1.340 429 F CB 0.028 38.880 39.000 -0.247 0.000 1.031 429 F HN 0.242 nan 8.300 nan 0.000 0.500 430 K N 0.504 120.841 120.400 -0.105 0.000 2.007 430 K HA -0.020 4.302 4.320 0.003 0.000 0.206 430 K C 2.022 178.554 176.600 -0.113 0.000 1.047 430 K CA 1.092 57.241 56.287 -0.230 0.000 0.937 430 K CB -0.352 31.999 32.500 -0.249 0.000 0.718 430 K HN 0.129 nan 8.250 nan 0.000 0.438 431 I N 0.202 120.722 120.570 -0.083 0.000 2.163 431 I HA -0.279 3.893 4.170 0.003 0.000 0.240 431 I C 1.898 177.959 176.117 -0.093 0.000 1.081 431 I CA 1.453 62.714 61.300 -0.066 0.000 1.353 431 I CB -0.404 37.557 38.000 -0.065 0.000 1.054 431 I HN 0.198 nan 8.210 nan 0.000 0.407 432 T N -0.991 113.495 114.554 -0.113 0.000 2.812 432 T HA -0.140 4.212 4.350 0.003 0.000 0.264 432 T C 1.252 175.769 174.700 -0.306 0.000 1.042 432 T CA 1.474 63.465 62.100 -0.180 0.000 1.140 432 T CB -0.174 68.616 68.868 -0.130 0.000 0.870 432 T HN 0.279 nan 8.240 nan 0.000 0.445 433 Y N 0.409 120.603 120.300 -0.176 0.000 2.527 433 Y HA 0.216 4.770 4.550 0.005 0.000 0.247 433 Y C 0.157 175.955 175.900 -0.171 0.000 1.138 433 Y CA -0.724 57.239 58.100 -0.229 0.000 1.228 433 Y CB 0.572 38.752 38.460 -0.467 0.000 1.252 433 Y HN 0.055 nan 8.280 nan 0.000 0.531 434 D N 1.163 121.544 120.400 -0.030 0.000 2.689 434 D HA -0.178 4.464 4.640 0.003 0.000 0.237 434 D C -0.635 175.615 176.300 -0.084 0.000 1.148 434 D CA 0.623 54.625 54.000 0.002 0.000 0.656 434 D CB -0.828 40.054 40.800 0.138 0.000 1.050 434 D HN 0.170 nan 8.370 nan 0.000 0.426 435 I N 1.084 121.477 120.570 -0.295 0.000 2.347 435 I HA 0.055 4.226 4.170 0.003 0.000 0.294 435 I C 1.151 176.942 176.117 -0.542 0.000 1.090 435 I CA 0.137 61.238 61.300 -0.332 0.000 1.314 435 I CB -0.248 37.511 38.000 -0.401 0.000 1.423 435 I HN 0.002 nan 8.210 nan 0.000 0.503 436 Y N 4.674 124.939 120.300 -0.060 0.000 2.917 436 Y HA 0.452 5.002 4.550 0.001 0.000 0.177 436 Y C 1.556 177.422 175.900 -0.057 0.000 0.935 436 Y CA 0.001 58.072 58.100 -0.049 0.000 1.653 436 Y CB -0.666 37.775 38.460 -0.031 0.000 1.223 436 Y HN 0.503 nan 8.280 nan 0.000 0.443 437 A N 1.216 124.127 122.820 0.152 0.000 2.540 437 A HA 0.378 4.699 4.320 0.003 0.000 0.239 437 A C 0.181 177.766 177.584 0.001 0.000 1.061 437 A CA 0.504 52.574 52.037 0.055 0.000 0.758 437 A CB -0.706 18.326 19.000 0.052 0.000 0.991 437 A HN 0.466 nan 8.150 nan 0.000 0.502 438 T N 1.075 115.613 114.554 -0.026 0.000 2.950 438 T HA 0.790 5.142 4.350 0.003 0.000 0.288 438 T C -2.547 172.150 174.700 -0.006 0.000 1.035 438 T CA -1.520 60.547 62.100 -0.054 0.000 1.028 438 T CB 1.409 70.212 68.868 -0.107 0.000 1.109 438 T HN 0.574 nan 8.240 nan 0.000 0.514 439 P HA 0.674 nan 4.420 nan 0.000 0.280 439 P C -1.361 175.884 177.300 -0.092 0.000 1.272 439 P CA -0.783 62.229 63.100 -0.146 0.000 0.819 439 P CB 1.007 32.571 31.700 -0.227 0.000 1.122 440 V N 0.898 120.731 119.914 -0.135 0.000 2.760 440 V HA 0.445 4.567 4.120 0.003 0.000 0.309 440 V C -0.358 175.789 176.094 0.088 0.000 1.077 440 V CA -0.656 61.647 62.300 0.006 0.000 0.910 440 V CB 1.951 33.823 31.823 0.082 0.000 1.008 440 V HN 0.481 nan 8.190 nan 0.000 0.424 441 L N 4.577 125.814 121.223 0.024 0.000 2.385 441 L HA 0.725 5.067 4.340 0.003 0.000 0.273 441 L C -1.727 175.039 176.870 -0.174 0.000 0.990 441 L CA -0.294 54.608 54.840 0.104 0.000 0.821 441 L CB 1.803 43.963 42.059 0.168 0.000 1.279 441 L HN 0.634 nan 8.230 nan 0.000 0.412 442 Y N 3.152 123.505 120.300 0.089 0.000 2.468 442 Y HA 0.617 5.169 4.550 0.004 0.000 0.342 442 Y C -0.275 175.604 175.900 -0.035 0.000 1.021 442 Y CA -0.806 57.315 58.100 0.034 0.000 1.079 442 Y CB 2.294 40.835 38.460 0.135 0.000 1.226 442 Y HN 0.175 nan 8.280 nan 0.000 0.460 443 V N 4.653 124.583 119.914 0.026 0.000 2.459 443 V HA 0.462 4.584 4.120 0.003 0.000 0.295 443 V C -0.395 175.739 176.094 0.067 0.000 1.029 443 V CA -0.828 61.461 62.300 -0.019 0.000 0.874 443 V CB 1.261 32.941 31.823 -0.240 0.000 0.985 443 V HN 0.545 nan 8.190 nan 0.000 0.438 444 L N 3.857 125.159 121.223 0.132 0.000 2.342 444 L HA 0.623 4.965 4.340 0.003 0.000 0.271 444 L C -0.030 176.956 176.870 0.194 0.000 1.008 444 L CA -0.898 54.020 54.840 0.130 0.000 0.818 444 L CB 1.984 44.101 42.059 0.097 0.000 1.296 444 L HN 0.736 nan 8.230 nan 0.000 0.427 445 D N 1.011 121.497 120.400 0.144 0.000 2.440 445 D HA 0.019 4.661 4.640 0.003 0.000 0.269 445 D C 0.906 177.218 176.300 0.020 0.000 1.249 445 D CA -0.442 53.634 54.000 0.128 0.000 1.055 445 D CB 0.535 41.423 40.800 0.146 0.000 1.104 445 D HN 0.612 nan 8.370 nan 0.000 0.561 446 K N -0.848 119.519 120.400 -0.056 0.000 2.211 446 K HA -0.127 4.195 4.320 0.003 0.000 0.204 446 K C 0.542 177.112 176.600 -0.050 0.000 1.047 446 K CA 1.166 57.413 56.287 -0.067 0.000 0.935 446 K CB -0.340 32.109 32.500 -0.084 0.000 0.728 446 K HN 0.189 nan 8.250 nan 0.000 0.452 447 N N 0.798 119.468 118.700 -0.049 0.000 2.251 447 N HA 0.060 4.802 4.740 0.003 0.000 0.217 447 N C -0.658 174.763 175.510 -0.147 0.000 1.124 447 N CA 0.078 53.071 53.050 -0.096 0.000 0.843 447 N CB 0.903 39.345 38.487 -0.074 0.000 1.024 447 N HN 0.139 nan 8.380 nan 0.000 0.501 448 K N -0.996 119.348 120.400 -0.093 0.000 3.341 448 K HA -0.113 4.209 4.320 0.003 0.000 0.305 448 K C -0.331 176.245 176.600 -0.040 0.000 1.270 448 K CA 0.211 56.448 56.287 -0.083 0.000 0.897 448 K CB -2.454 29.926 32.500 -0.200 0.000 1.264 448 K HN 0.050 nan 8.250 nan 0.000 0.468 449 V N 1.927 121.834 119.914 -0.011 0.000 2.637 449 V HA 0.128 4.250 4.120 0.003 0.000 0.296 449 V C 1.478 177.611 176.094 0.065 0.000 1.046 449 V CA -0.321 61.996 62.300 0.027 0.000 1.066 449 V CB 0.775 32.626 31.823 0.047 0.000 0.968 449 V HN 0.131 nan 8.190 nan 0.000 0.483 450 I N 6.122 126.734 120.570 0.071 0.000 2.517 450 I HA 0.101 4.273 4.170 0.003 0.000 0.285 450 I C 1.154 177.332 176.117 0.102 0.000 1.106 450 I CA 0.450 61.809 61.300 0.098 0.000 1.402 450 I CB 0.471 38.537 38.000 0.109 0.000 1.399 450 I HN 0.680 nan 8.210 nan 0.000 0.535 451 I N 3.183 123.797 120.570 0.074 0.000 4.181 451 I HA 0.583 4.755 4.170 0.003 0.000 0.331 451 I C 0.585 176.708 176.117 0.010 0.000 1.312 451 I CA -0.093 61.260 61.300 0.088 0.000 1.146 451 I CB 0.495 38.470 38.000 -0.041 0.000 1.074 451 I HN 0.474 nan 8.210 nan 0.000 0.402 452 A N 1.475 124.176 122.820 -0.199 0.000 2.517 452 A HA 0.697 5.019 4.320 0.003 0.000 0.297 452 A C -1.191 176.286 177.584 -0.178 0.000 1.050 452 A CA -0.648 51.133 52.037 -0.425 0.000 0.694 452 A CB 1.408 19.639 19.000 -1.281 0.000 1.277 452 A HN 0.181 nan 8.150 nan 0.000 0.400 453 K N 1.915 122.226 120.400 -0.148 0.000 2.394 453 K HA 0.552 4.874 4.320 0.003 0.000 0.260 453 K C -0.581 175.820 176.600 -0.332 0.000 0.967 453 K CA -0.839 55.351 56.287 -0.162 0.000 0.855 453 K CB 1.589 34.109 32.500 0.034 0.000 1.101 453 K HN 0.738 nan 8.250 nan 0.000 0.433 454 R N 1.011 121.155 120.500 -0.593 0.000 3.422 454 R HA -0.191 4.151 4.340 0.003 0.000 0.267 454 R C 0.254 176.419 176.300 -0.224 0.000 1.074 454 R CA 0.584 56.442 56.100 -0.403 0.000 0.718 454 R CB -2.209 27.914 30.300 -0.295 0.000 1.157 454 R HN 0.692 nan 8.270 nan 0.000 0.440 455 I N -2.804 117.628 120.570 -0.232 0.000 2.783 455 I HA 0.690 4.862 4.170 0.003 0.000 0.312 455 I C 0.971 177.005 176.117 -0.138 0.000 0.988 455 I CA -0.653 60.538 61.300 -0.181 0.000 1.182 455 I CB 1.200 39.059 38.000 -0.234 0.000 1.368 455 I HN 0.011 nan 8.210 nan 0.000 0.511 456 G N 1.607 110.328 108.800 -0.132 0.000 2.448 456 G HA2 0.195 4.157 3.960 0.003 0.000 0.285 456 G HA3 0.195 4.157 3.960 0.003 0.000 0.285 456 G C 0.141 174.920 174.900 -0.201 0.000 1.176 456 G CA -0.374 44.651 45.100 -0.124 0.000 0.852 456 G HN 0.914 nan 8.290 nan 0.000 0.530 457 Y N -0.129 120.088 120.300 -0.138 0.000 2.298 457 Y HA -0.202 4.351 4.550 0.006 0.000 0.287 457 Y C 2.211 177.958 175.900 -0.256 0.000 1.164 457 Y CA 1.839 59.775 58.100 -0.273 0.000 1.229 457 Y CB -0.031 38.282 38.460 -0.245 0.000 0.977 457 Y HN 0.524 nan 8.280 nan 0.000 0.538 458 E N 1.031 120.577 120.200 -1.090 0.000 2.418 458 E HA -0.160 4.192 4.350 0.003 0.000 0.197 458 E C 0.412 176.826 176.600 -0.310 0.000 1.026 458 E CA 1.168 57.125 56.400 -0.737 0.000 0.862 458 E CB -0.775 28.500 29.700 -0.709 0.000 0.799 458 E HN 0.795 nan 8.360 nan 0.000 0.518 459 N N 0.200 118.743 118.700 -0.261 0.000 2.236 459 N HA 0.201 4.943 4.740 0.003 0.000 0.196 459 N C 1.593 177.069 175.510 -0.058 0.000 1.114 459 N CA -0.204 52.775 53.050 -0.118 0.000 0.859 459 N CB 0.316 38.748 38.487 -0.091 0.000 0.982 459 N HN 0.022 nan 8.380 nan 0.000 0.493 460 L N 0.658 121.782 121.223 -0.165 0.000 2.042 460 L HA -0.196 4.146 4.340 0.003 0.000 0.210 460 L C 1.593 178.525 176.870 0.104 0.000 1.076 460 L CA 1.225 55.982 54.840 -0.139 0.000 0.749 460 L CB -0.223 41.459 42.059 -0.628 0.000 0.893 460 L HN 0.200 nan 8.230 nan 0.000 0.432 461 D N -0.059 120.441 120.400 0.166 0.000 2.097 461 D HA -0.196 4.446 4.640 0.003 0.000 0.195 461 D C 1.798 178.184 176.300 0.144 0.000 0.989 461 D CA 1.441 55.594 54.000 0.255 0.000 0.827 461 D CB -0.161 40.794 40.800 0.258 0.000 0.966 461 D HN 0.299 nan 8.370 nan 0.000 0.456 462 D N -0.911 119.552 120.400 0.105 0.000 2.144 462 D HA -0.107 4.535 4.640 0.003 0.000 0.200 462 D C 1.699 178.037 176.300 0.065 0.000 0.978 462 D CA 0.381 54.424 54.000 0.071 0.000 0.833 462 D CB -0.113 40.721 40.800 0.057 0.000 0.961 462 D HN 0.095 nan 8.370 nan 0.000 0.470 463 F N 0.971 120.919 119.950 -0.004 0.000 2.095 463 F HA -0.161 4.368 4.527 0.004 0.000 0.298 463 F C 1.708 177.524 175.800 0.027 0.000 1.104 463 F CA 1.340 59.338 58.000 -0.003 0.000 1.232 463 F CB -0.330 38.636 39.000 -0.057 0.000 0.987 463 F HN -0.066 nan 8.300 nan 0.000 0.475 464 L N -0.484 120.663 121.223 -0.125 0.000 2.083 464 L HA -0.221 4.121 4.340 0.003 0.000 0.209 464 L C 2.387 179.179 176.870 -0.129 0.000 1.083 464 L CA 0.997 55.711 54.840 -0.210 0.000 0.752 464 L CB -0.868 41.161 42.059 -0.050 0.000 0.899 464 L HN 0.068 nan 8.230 nan 0.000 0.433 465 V N -0.618 119.260 119.914 -0.060 0.000 2.255 465 V HA -0.291 3.831 4.120 0.003 0.000 0.247 465 V C 2.577 178.625 176.094 -0.076 0.000 1.051 465 V CA 1.608 63.888 62.300 -0.034 0.000 1.018 465 V CB -0.550 31.271 31.823 -0.003 0.000 0.641 465 V HN 0.479 nan 8.190 nan 0.000 0.445 466 Q N -1.031 118.696 119.800 -0.121 0.000 2.079 466 Q HA -0.185 4.157 4.340 0.003 0.000 0.200 466 Q C 2.042 177.951 176.000 -0.152 0.000 0.974 466 Q CA 1.806 57.541 55.803 -0.114 0.000 0.840 466 Q CB -0.795 27.891 28.738 -0.085 0.000 0.898 466 Q HN 0.777 nan 8.270 nan 0.000 0.430 467 Y N 2.265 122.306 120.300 -0.431 0.000 2.128 467 Y HA -0.226 4.326 4.550 0.004 0.000 0.284 467 Y C 1.936 177.745 175.900 -0.153 0.000 1.154 467 Y CA 1.970 59.837 58.100 -0.388 0.000 1.149 467 Y CB -0.013 38.024 38.460 -0.705 0.000 0.976 467 Y HN 0.184 nan 8.280 nan 0.000 0.505 468 E N 0.027 120.145 120.200 -0.136 0.000 2.106 468 E HA -0.232 4.120 4.350 0.003 0.000 0.192 468 E C 2.185 178.695 176.600 -0.150 0.000 0.984 468 E CA 1.222 57.546 56.400 -0.128 0.000 0.806 468 E CB -0.217 29.510 29.700 0.045 0.000 0.750 468 E HN 0.439 nan 8.360 nan 0.000 0.458 469 K N 1.257 121.590 120.400 -0.113 0.000 2.103 469 K HA -0.169 4.153 4.320 0.003 0.000 0.207 469 K C 2.298 178.828 176.600 -0.116 0.000 1.048 469 K CA 1.680 57.913 56.287 -0.089 0.000 0.930 469 K CB -0.095 32.368 32.500 -0.062 0.000 0.716 469 K HN 0.087 nan 8.250 nan 0.000 0.444 470 S N 0.407 116.008 115.700 -0.165 0.000 2.442 470 S HA -0.094 4.378 4.470 0.003 0.000 0.236 470 S C 1.887 176.373 174.600 -0.189 0.000 1.007 470 S CA 0.803 58.907 58.200 -0.161 0.000 0.965 470 S CB -0.346 62.758 63.200 -0.160 0.000 0.773 470 S HN 0.343 nan 8.310 nan 0.000 0.504 471 L N 0.284 121.355 121.223 -0.254 0.000 2.131 471 L HA 0.089 4.431 4.340 0.003 0.000 0.206 471 L C 2.862 179.663 176.870 -0.114 0.000 1.087 471 L CA 0.893 55.609 54.840 -0.208 0.000 0.767 471 L CB -0.353 41.562 42.059 -0.239 0.000 0.917 471 L HN 0.259 nan 8.230 nan 0.000 0.441 472 K N 0.127 120.468 120.400 -0.098 0.000 1.984 472 K HA -0.147 4.175 4.320 0.003 0.000 0.209 472 K C 2.157 178.727 176.600 -0.049 0.000 1.046 472 K CA 2.096 58.346 56.287 -0.061 0.000 0.934 472 K CB -0.523 31.947 32.500 -0.050 0.000 0.717 472 K HN 0.396 nan 8.250 nan 0.000 0.438 473 T N 0.231 114.755 114.554 -0.051 0.000 2.714 473 T HA -0.206 4.146 4.350 0.003 0.000 0.268 473 T C 1.168 175.850 174.700 -0.031 0.000 1.036 473 T CA 1.425 63.504 62.100 -0.036 0.000 1.148 473 T CB -0.026 68.821 68.868 -0.034 0.000 0.856 473 T HN 0.150 nan 8.240 nan 0.000 0.462 474 K N 0.000 120.378 120.400 -0.037 0.000 2.780 474 K HA 0.000 4.322 4.320 0.003 0.000 0.191 474 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 474 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 474 K HN 0.000 nan 8.250 nan 0.000 0.543