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 2io1_1_A DATA FIRST_RESID 367 DATA SEQUENCE ELTEDMEKEI SNALGHGPQD EILSSAFKLR ITRGDIQTLK NYHWLNDEVI DATA SEQUENCE NFYMNLLVER NKKQGYPALH VFSTFFYPKL KSGGYQAVKR WTKGVNLFEQ DATA SEQUENCE EIILVPIHRK VHWSLVVIDL RKKCLKYLDS MGQKGHRICE ILLQYLQDES DATA SEQUENCE KTKRNSDLNL LEWTHHSMKP HEIPQQLNGS DSGMFTCKYA DYISRDKPIT DATA SEQUENCE FTQHQMPLFR KKMVWEILHQ QLL 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 367 E HA 0.000 nan 4.350 nan 0.000 0.291 367 E C 0.000 176.518 176.600 -0.137 0.000 1.382 367 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 367 E CB 0.000 29.657 29.700 -0.071 0.000 0.812 368 L N 3.395 124.542 121.223 -0.127 0.000 2.297 368 L HA 0.401 4.741 4.340 0.001 0.000 0.277 368 L C -0.175 176.613 176.870 -0.137 0.000 1.040 368 L CA -0.376 54.365 54.840 -0.165 0.000 0.867 368 L CB 1.278 43.262 42.059 -0.125 0.000 1.244 368 L HN 0.082 nan 8.230 nan 0.000 0.433 369 T N 1.337 115.793 114.554 -0.163 0.000 2.854 369 T HA -0.159 4.191 4.350 0.001 0.000 0.336 369 T C 1.294 175.951 174.700 -0.072 0.000 1.095 369 T CA 0.355 62.389 62.100 -0.111 0.000 1.118 369 T CB 0.664 69.460 68.868 -0.120 0.000 1.025 369 T HN 0.646 nan 8.240 nan 0.000 0.549 370 E N 0.221 120.395 120.200 -0.043 0.000 2.347 370 E HA -0.125 4.226 4.350 0.001 0.000 0.196 370 E C 0.754 177.353 176.600 -0.003 0.000 1.008 370 E CA 0.992 57.379 56.400 -0.022 0.000 0.852 370 E CB 0.101 29.792 29.700 -0.016 0.000 0.783 370 E HN 0.611 nan 8.360 nan 0.000 0.505 371 D N -0.610 119.791 120.400 0.000 0.000 2.301 371 D HA -0.003 4.637 4.640 0.001 0.000 0.206 371 D C 1.697 178.043 176.300 0.078 0.000 0.979 371 D CA 0.540 54.562 54.000 0.037 0.000 0.874 371 D CB 0.183 41.007 40.800 0.039 0.000 0.968 371 D HN 0.167 nan 8.370 nan 0.000 0.510 372 M N 0.066 119.684 119.600 0.029 0.000 2.156 372 M HA -0.076 4.405 4.480 0.001 0.000 0.264 372 M C 2.028 178.397 176.300 0.114 0.000 1.067 372 M CA 1.208 56.546 55.300 0.063 0.000 1.131 372 M CB -0.038 32.391 32.600 -0.285 0.000 1.368 372 M HN -0.058 nan 8.290 nan 0.000 0.416 373 E N 0.686 120.905 120.200 0.031 0.000 2.072 373 E HA -0.233 4.117 4.350 0.001 0.000 0.191 373 E C 1.887 178.515 176.600 0.048 0.000 0.985 373 E CA 1.239 57.658 56.400 0.032 0.000 0.801 373 E CB 0.118 29.817 29.700 -0.003 0.000 0.750 373 E HN 0.137 nan 8.360 nan 0.000 0.452 374 K N 1.232 121.660 120.400 0.047 0.000 2.147 374 K HA -0.199 4.121 4.320 0.001 0.000 0.205 374 K C 1.802 178.440 176.600 0.062 0.000 1.049 374 K CA 1.803 58.115 56.287 0.042 0.000 0.936 374 K CB -0.103 32.419 32.500 0.037 0.000 0.722 374 K HN 0.136 nan 8.250 nan 0.000 0.446 375 E N -0.197 120.072 120.200 0.114 0.000 2.072 375 E HA -0.077 4.274 4.350 0.001 0.000 0.190 375 E C 1.918 178.583 176.600 0.107 0.000 0.982 375 E CA 1.148 57.628 56.400 0.134 0.000 0.803 375 E CB -0.071 29.782 29.700 0.254 0.000 0.755 375 E HN 0.389 nan 8.360 nan 0.000 0.453 376 I N 0.510 121.165 120.570 0.142 0.000 2.179 376 I HA -0.270 3.901 4.170 0.001 0.000 0.242 376 I C 2.705 178.839 176.117 0.028 0.000 1.088 376 I CA 1.166 62.525 61.300 0.098 0.000 1.357 376 I CB -0.424 37.648 38.000 0.120 0.000 1.051 376 I HN 0.136 nan 8.210 nan 0.000 0.409 377 S N 1.263 116.975 115.700 0.019 0.000 2.370 377 S HA -0.225 4.245 4.470 0.001 0.000 0.226 377 S C 1.931 176.513 174.600 -0.030 0.000 1.033 377 S CA 1.883 60.073 58.200 -0.017 0.000 1.011 377 S CB -0.391 62.800 63.200 -0.015 0.000 0.852 377 S HN 0.403 nan 8.310 nan 0.000 0.457 378 N N 1.735 120.429 118.700 -0.011 0.000 2.142 378 N HA 0.026 4.766 4.740 0.001 0.000 0.186 378 N C 1.983 177.475 175.510 -0.031 0.000 1.023 378 N CA 1.392 54.430 53.050 -0.020 0.000 0.852 378 N CB -0.928 37.557 38.487 -0.003 0.000 0.998 378 N HN 0.577 nan 8.380 nan 0.000 0.424 379 A N 0.982 123.784 122.820 -0.031 0.000 1.930 379 A HA -0.009 4.312 4.320 0.001 0.000 0.217 379 A C 2.241 179.794 177.584 -0.053 0.000 1.175 379 A CA 0.868 52.876 52.037 -0.048 0.000 0.627 379 A CB -0.558 18.406 19.000 -0.060 0.000 0.815 379 A HN 0.221 nan 8.150 nan 0.000 0.443 380 L N -0.660 120.528 121.223 -0.058 0.000 2.492 380 L HA 0.123 4.464 4.340 0.001 0.000 0.223 380 L C 1.864 178.681 176.870 -0.087 0.000 1.132 380 L CA 0.014 54.809 54.840 -0.076 0.000 0.850 380 L CB -0.608 41.398 42.059 -0.087 0.000 0.966 380 L HN 0.435 nan 8.230 nan 0.000 0.454 381 G N -1.396 107.346 108.800 -0.098 0.000 2.486 381 G HA2 0.083 4.043 3.960 0.001 0.000 0.272 381 G HA3 0.083 4.043 3.960 0.001 0.000 0.272 381 G C -0.285 174.560 174.900 -0.093 0.000 1.426 381 G CA -0.531 44.465 45.100 -0.174 0.000 1.058 381 G HN 0.063 nan 8.290 nan 0.000 0.531 382 H N -0.662 118.406 119.070 -0.003 0.000 2.771 382 H HA 0.504 5.061 4.556 0.000 0.000 0.364 382 H C 0.876 176.201 175.328 -0.004 0.000 1.133 382 H CA 0.597 56.644 56.048 -0.001 0.000 1.423 382 H CB 0.707 30.470 29.762 0.003 0.000 1.425 382 H HN 0.954 nan 8.280 nan 0.000 0.606 383 G N 1.485 110.366 108.800 0.136 0.000 2.350 383 G HA2 0.068 4.029 3.960 0.001 0.000 0.304 383 G HA3 0.068 4.029 3.960 0.001 0.000 0.304 383 G C -2.971 171.953 174.900 0.040 0.000 1.421 383 G CA -1.138 44.000 45.100 0.063 0.000 0.934 383 G HN 0.512 nan 8.290 nan 0.000 0.632 384 P HA 0.147 nan 4.420 nan 0.000 0.268 384 P C 0.760 178.067 177.300 0.012 0.000 1.205 384 P CA -0.028 63.080 63.100 0.013 0.000 0.771 384 P CB 1.515 33.218 31.700 0.006 0.000 0.858 385 Q N 1.076 120.885 119.800 0.015 0.000 2.014 385 Q HA -0.204 4.136 4.340 0.001 0.000 0.207 385 Q C 1.084 177.088 176.000 0.006 0.000 0.993 385 Q CA 1.999 57.811 55.803 0.015 0.000 0.850 385 Q CB -0.112 28.637 28.738 0.019 0.000 0.916 385 Q HN 0.495 nan 8.270 nan 0.000 0.417 386 D N 0.702 121.105 120.400 0.005 0.000 2.350 386 D HA -0.097 4.544 4.640 0.001 0.000 0.216 386 D C 0.158 176.453 176.300 -0.008 0.000 0.968 386 D CA 0.424 54.423 54.000 -0.000 0.000 0.894 386 D CB -0.316 40.485 40.800 0.002 0.000 0.909 386 D HN 0.338 nan 8.370 nan 0.000 0.520 387 E N 0.914 121.107 120.200 -0.011 0.000 2.558 387 E HA -0.051 4.299 4.350 0.001 0.000 0.255 387 E C -0.099 176.482 176.600 -0.032 0.000 0.968 387 E CA -0.021 56.367 56.400 -0.020 0.000 0.939 387 E CB 0.316 30.005 29.700 -0.019 0.000 0.921 387 E HN 0.140 nan 8.360 nan 0.000 0.477 388 I N 6.274 126.823 120.570 -0.035 0.000 2.416 388 I HA -0.014 4.157 4.170 0.001 0.000 0.288 388 I C 0.899 176.975 176.117 -0.069 0.000 1.051 388 I CA -0.093 61.178 61.300 -0.048 0.000 1.375 388 I CB 0.735 38.714 38.000 -0.036 0.000 1.407 388 I HN 0.650 nan 8.210 nan 0.000 0.516 389 L N 4.250 125.414 121.223 -0.099 0.000 2.817 389 L HA 0.287 4.627 4.340 0.001 0.000 0.248 389 L C 0.466 177.237 176.870 -0.165 0.000 1.133 389 L CA 0.307 55.070 54.840 -0.128 0.000 0.935 389 L CB 0.445 42.421 42.059 -0.138 0.000 1.266 389 L HN 0.577 nan 8.230 nan 0.000 0.535 390 S N -0.616 114.988 115.700 -0.160 0.000 2.570 390 S HA 0.526 4.996 4.470 0.001 0.000 0.286 390 S C -1.208 173.365 174.600 -0.046 0.000 1.143 390 S CA -0.316 57.795 58.200 -0.148 0.000 0.921 390 S CB 1.714 64.744 63.200 -0.283 0.000 1.108 390 S HN -0.016 nan 8.310 nan 0.000 0.456 391 S N 2.181 117.907 115.700 0.043 0.000 2.594 391 S HA 0.972 5.443 4.470 0.001 0.000 0.296 391 S C -0.733 173.893 174.600 0.044 0.000 1.124 391 S CA -0.234 58.020 58.200 0.090 0.000 1.011 391 S CB 1.527 64.730 63.200 0.006 0.000 1.016 391 S HN 1.348 nan 8.310 nan 0.000 0.485 392 A N 1.260 124.095 122.820 0.026 0.000 2.569 392 A HA 0.681 5.001 4.320 0.001 0.000 0.292 392 A C -0.789 176.532 177.584 -0.439 0.000 1.032 392 A CA -0.887 50.857 52.037 -0.489 0.000 0.669 392 A CB -0.169 18.236 19.000 -0.992 0.000 1.290 392 A HN 1.186 nan 8.150 nan 0.000 0.422 393 F N 0.126 119.980 119.950 -0.160 0.000 3.084 393 F HA -0.278 4.249 4.527 0.000 0.000 0.286 393 F C 1.138 176.891 175.800 -0.079 0.000 0.855 393 F CA 1.220 59.125 58.000 -0.159 0.000 1.091 393 F CB -1.949 36.890 39.000 -0.268 0.000 1.177 393 F HN 0.871 nan 8.300 nan 0.000 0.542 394 K N -2.086 118.337 120.400 0.038 0.000 3.547 394 K HA -0.210 4.111 4.320 0.001 0.000 0.309 394 K C 0.100 176.754 176.600 0.091 0.000 1.324 394 K CA 1.165 57.479 56.287 0.044 0.000 0.988 394 K CB -1.160 31.359 32.500 0.031 0.000 1.261 394 K HN 0.460 nan 8.250 nan 0.000 0.444 395 L N 1.100 122.423 121.223 0.167 0.000 2.360 395 L HA 0.411 4.751 4.340 0.001 0.000 0.271 395 L C 0.258 177.260 176.870 0.220 0.000 1.057 395 L CA -0.709 54.272 54.840 0.234 0.000 0.803 395 L CB 1.335 43.639 42.059 0.409 0.000 1.207 395 L HN 0.024 nan 8.230 nan 0.000 0.445 396 R N 3.254 123.843 120.500 0.147 0.000 2.435 396 R HA 0.475 4.815 4.340 0.001 0.000 0.308 396 R C -1.297 175.015 176.300 0.020 0.000 0.975 396 R CA -0.799 55.345 56.100 0.073 0.000 0.867 396 R CB 1.686 32.008 30.300 0.037 0.000 1.171 396 R HN 0.360 nan 8.270 nan 0.000 0.470 397 I N 4.043 124.567 120.570 -0.077 0.000 2.291 397 I HA 0.068 4.238 4.170 0.001 0.000 0.292 397 I C 1.245 177.286 176.117 -0.126 0.000 1.064 397 I CA -0.033 61.164 61.300 -0.171 0.000 1.269 397 I CB 0.477 38.211 38.000 -0.443 0.000 1.418 397 I HN 0.648 nan 8.210 nan 0.000 0.485 398 T N 3.158 117.670 114.554 -0.070 0.000 2.824 398 T HA 0.290 4.640 4.350 0.001 0.000 0.277 398 T C 1.342 176.007 174.700 -0.059 0.000 0.975 398 T CA -0.614 61.454 62.100 -0.052 0.000 0.966 398 T CB 1.452 70.308 68.868 -0.020 0.000 1.054 398 T HN 0.666 nan 8.240 nan 0.000 0.533 399 R N 0.159 120.633 120.500 -0.044 0.000 2.105 399 R HA -0.036 4.305 4.340 0.001 0.000 0.239 399 R C 2.378 178.665 176.300 -0.021 0.000 1.135 399 R CA 1.835 57.911 56.100 -0.039 0.000 0.967 399 R CB -1.256 29.030 30.300 -0.023 0.000 0.861 399 R HN 0.829 nan 8.270 nan 0.000 0.442 400 G N 0.639 109.438 108.800 -0.003 0.000 2.422 400 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 400 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 400 G C 0.873 175.786 174.900 0.021 0.000 1.146 400 G CA 0.969 46.081 45.100 0.019 0.000 0.769 400 G HN 0.378 nan 8.290 nan 0.000 0.547 401 D N 0.794 121.195 120.400 0.001 0.000 2.097 401 D HA -0.081 4.559 4.640 0.001 0.000 0.197 401 D C 2.447 178.733 176.300 -0.024 0.000 0.984 401 D CA 0.371 54.371 54.000 0.000 0.000 0.826 401 D CB -0.111 40.672 40.800 -0.029 0.000 0.973 401 D HN 0.122 nan 8.370 nan 0.000 0.460 402 I N 1.517 122.051 120.570 -0.061 0.000 2.423 402 I HA -0.209 3.962 4.170 0.001 0.000 0.254 402 I C 2.177 178.255 176.117 -0.066 0.000 1.151 402 I CA 1.171 62.422 61.300 -0.081 0.000 1.421 402 I CB -0.848 37.092 38.000 -0.101 0.000 1.079 402 I HN 0.083 nan 8.210 nan 0.000 0.431 403 Q N -0.505 119.267 119.800 -0.047 0.000 2.369 403 Q HA -0.118 4.223 4.340 0.001 0.000 0.206 403 Q C 1.927 177.879 176.000 -0.081 0.000 0.963 403 Q CA 1.543 57.299 55.803 -0.078 0.000 0.894 403 Q CB -0.118 28.598 28.738 -0.036 0.000 0.965 403 Q HN 0.643 nan 8.270 nan 0.000 0.475 404 T N -1.821 112.752 114.554 0.032 0.000 3.051 404 T HA -0.021 4.329 4.350 0.001 0.000 0.269 404 T C 1.484 176.227 174.700 0.072 0.000 1.127 404 T CA 0.486 62.668 62.100 0.136 0.000 1.107 404 T CB -0.060 68.907 68.868 0.164 0.000 0.898 404 T HN 0.191 nan 8.240 nan 0.000 0.517 405 L N -0.126 121.079 121.223 -0.030 0.000 2.612 405 L HA 0.280 4.620 4.340 0.001 0.000 0.230 405 L C 1.041 177.850 176.870 -0.102 0.000 1.140 405 L CA -0.051 54.756 54.840 -0.054 0.000 0.896 405 L CB -0.157 41.859 42.059 -0.071 0.000 1.065 405 L HN 0.153 nan 8.230 nan 0.000 0.447 406 K N 0.587 120.857 120.400 -0.218 0.000 2.168 406 K HA 0.110 4.431 4.320 0.001 0.000 0.258 406 K C 0.083 176.585 176.600 -0.163 0.000 1.010 406 K CA -0.410 55.691 56.287 -0.309 0.000 0.929 406 K CB 0.507 32.600 32.500 -0.679 0.000 0.998 406 K HN 0.104 nan 8.250 nan 0.000 0.479 407 N N 1.279 119.881 118.700 -0.164 0.000 2.357 407 N HA -0.101 4.639 4.740 0.001 0.000 0.257 407 N C -0.544 174.926 175.510 -0.067 0.000 1.250 407 N CA 0.620 53.499 53.050 -0.285 0.000 0.862 407 N CB 0.028 38.181 38.487 -0.557 0.000 1.066 407 N HN 0.584 nan 8.380 nan 0.000 0.468 408 Y N -2.274 118.171 120.300 0.242 0.000 4.929 408 Y HA -0.347 4.203 4.550 0.000 0.000 0.253 408 Y C 0.190 176.299 175.900 0.348 0.000 0.946 408 Y CA 0.127 58.388 58.100 0.269 0.000 1.905 408 Y CB -1.883 36.694 38.460 0.196 0.000 1.400 408 Y HN 0.694 nan 8.280 nan 0.000 0.531 409 H N -0.680 118.565 119.070 0.291 0.000 2.482 409 H HA 0.111 4.667 4.556 0.000 0.000 0.344 409 H C -0.304 175.301 175.328 0.461 0.000 1.151 409 H CA -0.775 55.449 56.048 0.292 0.000 1.300 409 H CB 0.687 30.549 29.762 0.166 0.000 1.494 409 H HN 0.006 nan 8.280 nan 0.000 0.542 410 W N 3.470 124.908 121.300 0.230 0.000 2.335 410 W HA 0.191 4.851 4.660 0.000 0.000 0.306 410 W C -0.126 176.538 176.519 0.241 0.000 1.216 410 W CA -0.677 56.805 57.345 0.229 0.000 1.237 410 W CB -0.115 29.464 29.460 0.198 0.000 1.243 410 W HN 0.280 nan 8.180 nan 0.000 0.493 411 L N 5.165 126.624 121.223 0.394 0.000 2.461 411 L HA 0.052 4.392 4.340 0.001 0.000 0.272 411 L C 0.813 177.910 176.870 0.378 0.000 1.197 411 L CA -0.271 54.714 54.840 0.243 0.000 0.836 411 L CB -0.030 42.017 42.059 -0.018 0.000 1.105 411 L HN 0.445 nan 8.230 nan 0.000 0.477 412 N N 0.730 119.577 118.700 0.244 0.000 2.502 412 N HA 0.074 4.814 4.740 0.001 0.000 0.280 412 N C 0.404 176.029 175.510 0.192 0.000 1.223 412 N CA -0.720 52.506 53.050 0.295 0.000 0.966 412 N CB 0.510 39.124 38.487 0.212 0.000 1.203 412 N HN 0.642 nan 8.380 nan 0.000 0.565 413 D N -0.334 120.212 120.400 0.244 0.000 2.149 413 D HA -0.227 4.414 4.640 0.001 0.000 0.198 413 D C 0.668 176.995 176.300 0.046 0.000 0.990 413 D CA 1.272 55.335 54.000 0.105 0.000 0.839 413 D CB -0.071 40.766 40.800 0.062 0.000 0.948 413 D HN 0.610 nan 8.370 nan 0.000 0.460 414 E N 0.730 120.995 120.200 0.109 0.000 2.058 414 E HA -0.110 4.240 4.350 0.001 0.000 0.194 414 E C 2.621 179.272 176.600 0.084 0.000 0.997 414 E CA 0.645 57.115 56.400 0.117 0.000 0.801 414 E CB -0.331 29.432 29.700 0.106 0.000 0.746 414 E HN 0.270 nan 8.360 nan 0.000 0.450 415 V N 1.620 121.544 119.914 0.016 0.000 2.407 415 V HA -0.225 3.895 4.120 0.001 0.000 0.248 415 V C 2.377 178.464 176.094 -0.012 0.000 1.055 415 V CA 1.329 63.618 62.300 -0.017 0.000 1.049 415 V CB -0.385 31.398 31.823 -0.068 0.000 0.662 415 V HN 0.190 nan 8.190 nan 0.000 0.455 416 I N -0.011 120.477 120.570 -0.138 0.000 2.193 416 I HA -0.165 4.005 4.170 0.001 0.000 0.240 416 I C 2.386 178.449 176.117 -0.089 0.000 1.084 416 I CA 1.237 62.401 61.300 -0.227 0.000 1.365 416 I CB -0.508 37.129 38.000 -0.605 0.000 1.064 416 I HN 0.322 nan 8.210 nan 0.000 0.410 417 N N 0.795 119.458 118.700 -0.062 0.000 2.149 417 N HA -0.223 4.517 4.740 0.001 0.000 0.188 417 N C 1.840 177.330 175.510 -0.032 0.000 1.019 417 N CA 1.511 54.537 53.050 -0.039 0.000 0.857 417 N CB -0.464 38.035 38.487 0.020 0.000 0.997 417 N HN 0.255 nan 8.380 nan 0.000 0.426 418 F N 0.595 120.506 119.950 -0.065 0.000 2.102 418 F HA -0.228 4.299 4.527 0.000 0.000 0.298 418 F C 2.445 178.187 175.800 -0.095 0.000 1.105 418 F CA 1.212 59.189 58.000 -0.039 0.000 1.239 418 F CB -0.420 38.617 39.000 0.062 0.000 0.991 418 F HN -0.004 nan 8.300 nan 0.000 0.474 419 Y N -0.181 120.177 120.300 0.098 0.000 2.181 419 Y HA -0.280 4.271 4.550 0.000 0.000 0.288 419 Y C 2.341 178.142 175.900 -0.165 0.000 1.146 419 Y CA 1.872 59.964 58.100 -0.013 0.000 1.164 419 Y CB -0.430 37.995 38.460 -0.058 0.000 0.982 419 Y HN 0.107 nan 8.280 nan 0.000 0.515 420 M N 0.615 120.146 119.600 -0.114 0.000 2.108 420 M HA -0.255 4.225 4.480 0.001 0.000 0.261 420 M C 1.821 177.871 176.300 -0.416 0.000 1.066 420 M CA 1.593 56.756 55.300 -0.229 0.000 1.107 420 M CB -0.697 31.806 32.600 -0.161 0.000 1.356 420 M HN 0.238 nan 8.290 nan 0.000 0.406 421 N N -0.352 117.989 118.700 -0.599 0.000 2.309 421 N HA -0.070 4.670 4.740 0.001 0.000 0.182 421 N C 1.670 176.633 175.510 -0.912 0.000 1.018 421 N CA 1.117 53.568 53.050 -0.998 0.000 0.876 421 N CB -0.136 37.248 38.487 -1.837 0.000 0.972 421 N HN 0.396 nan 8.380 nan 0.000 0.434 422 L N 0.687 121.510 121.223 -0.666 0.000 2.109 422 L HA -0.060 4.281 4.340 0.001 0.000 0.207 422 L C 2.236 178.888 176.870 -0.365 0.000 1.086 422 L CA 0.559 55.166 54.840 -0.388 0.000 0.760 422 L CB -0.300 41.575 42.059 -0.306 0.000 0.910 422 L HN 0.110 nan 8.230 nan 0.000 0.437 423 L N -1.061 119.888 121.223 -0.457 0.000 2.046 423 L HA -0.195 4.146 4.340 0.001 0.000 0.208 423 L C 2.524 179.249 176.870 -0.243 0.000 1.077 423 L CA 0.827 55.453 54.840 -0.356 0.000 0.747 423 L CB -0.579 41.278 42.059 -0.336 0.000 0.896 423 L HN 0.065 nan 8.230 nan 0.000 0.432 424 V N -0.428 119.327 119.914 -0.264 0.000 2.295 424 V HA -0.231 3.889 4.120 0.001 0.000 0.246 424 V C 2.572 178.588 176.094 -0.130 0.000 1.049 424 V CA 1.615 63.797 62.300 -0.196 0.000 1.024 424 V CB -0.438 31.235 31.823 -0.250 0.000 0.648 424 V HN 0.417 nan 8.190 nan 0.000 0.447 425 E N 0.052 120.172 120.200 -0.133 0.000 2.051 425 E HA -0.196 4.154 4.350 0.001 0.000 0.192 425 E C 2.348 178.929 176.600 -0.031 0.000 0.991 425 E CA 0.879 57.252 56.400 -0.046 0.000 0.799 425 E CB -0.547 29.165 29.700 0.021 0.000 0.748 425 E HN 0.351 nan 8.360 nan 0.000 0.449 426 R N 1.481 121.945 120.500 -0.059 0.000 2.096 426 R HA -0.158 4.182 4.340 0.001 0.000 0.240 426 R C 1.633 177.953 176.300 0.034 0.000 1.139 426 R CA 1.662 57.746 56.100 -0.027 0.000 0.952 426 R CB -0.631 29.616 30.300 -0.088 0.000 0.854 426 R HN 0.091 nan 8.270 nan 0.000 0.436 427 N N 0.765 119.475 118.700 0.017 0.000 2.149 427 N HA -0.122 4.618 4.740 0.001 0.000 0.188 427 N C 1.703 177.270 175.510 0.095 0.000 1.019 427 N CA 1.587 54.706 53.050 0.114 0.000 0.857 427 N CB -0.107 38.410 38.487 0.050 0.000 0.997 427 N HN 0.326 nan 8.380 nan 0.000 0.426 428 K N 0.417 120.837 120.400 0.033 0.000 2.057 428 K HA -0.089 4.231 4.320 0.001 0.000 0.206 428 K C 1.909 178.520 176.600 0.018 0.000 1.050 428 K CA 0.964 57.263 56.287 0.018 0.000 0.935 428 K CB -0.016 32.485 32.500 0.003 0.000 0.715 428 K HN 0.148 nan 8.250 nan 0.000 0.439 429 K N 1.156 121.571 120.400 0.025 0.000 2.062 429 K HA -0.132 4.188 4.320 0.001 0.000 0.205 429 K C 1.508 178.120 176.600 0.020 0.000 1.051 429 K CA 1.337 57.636 56.287 0.021 0.000 0.941 429 K CB 0.220 32.735 32.500 0.024 0.000 0.719 429 K HN 0.095 nan 8.250 nan 0.000 0.440 430 Q N -0.717 119.116 119.800 0.055 0.000 2.280 430 Q HA 0.129 4.470 4.340 0.001 0.000 0.201 430 Q C 0.254 176.165 176.000 -0.149 0.000 0.890 430 Q CA 0.371 56.184 55.803 0.017 0.000 0.947 430 Q CB 1.016 29.856 28.738 0.170 0.000 1.081 430 Q HN 0.630 nan 8.270 nan 0.000 0.502 431 G N 0.612 109.358 108.800 -0.090 0.000 2.153 431 G HA2 -0.309 3.652 3.960 0.001 0.000 0.252 431 G HA3 -0.309 3.652 3.960 0.001 0.000 0.252 431 G C -0.253 174.525 174.900 -0.203 0.000 0.994 431 G CA -0.004 45.008 45.100 -0.146 0.000 0.698 431 G HN 0.333 nan 8.290 nan 0.000 0.521 432 Y N 0.289 120.575 120.300 -0.023 0.000 2.295 432 Y HA 0.458 5.009 4.550 0.001 0.000 0.331 432 Y C -1.271 174.619 175.900 -0.017 0.000 1.311 432 Y CA -1.814 56.273 58.100 -0.022 0.000 1.430 432 Y CB 0.304 38.745 38.460 -0.032 0.000 1.339 432 Y HN 0.007 nan 8.280 nan 0.000 0.552 433 P HA -0.038 nan 4.420 nan 0.000 0.264 433 P C -1.189 176.152 177.300 0.067 0.000 1.179 433 P CA 0.073 63.227 63.100 0.090 0.000 0.763 433 P CB 0.318 32.071 31.700 0.087 0.000 0.806 434 A N 3.369 126.216 122.820 0.046 0.000 2.515 434 A HA 0.211 4.531 4.320 0.001 0.000 0.263 434 A C -0.191 177.412 177.584 0.032 0.000 1.096 434 A CA 0.234 52.291 52.037 0.033 0.000 0.769 434 A CB -0.978 18.041 19.000 0.032 0.000 1.040 434 A HN 0.538 nan 8.150 nan 0.000 0.505 435 L N 3.489 124.719 121.223 0.012 0.000 2.325 435 L HA 0.528 4.868 4.340 0.001 0.000 0.278 435 L C -0.178 176.684 176.870 -0.013 0.000 1.023 435 L CA -0.166 54.673 54.840 -0.002 0.000 0.811 435 L CB 1.442 43.477 42.059 -0.040 0.000 1.249 435 L HN 0.772 nan 8.230 nan 0.000 0.431 436 H N 4.289 123.292 119.070 -0.112 0.000 2.689 436 H HA 0.544 5.100 4.556 0.000 0.000 0.346 436 H C -1.875 173.322 175.328 -0.217 0.000 1.037 436 H CA -0.511 55.422 56.048 -0.193 0.000 1.234 436 H CB 1.955 31.574 29.762 -0.239 0.000 1.572 436 H HN 0.451 nan 8.280 nan 0.000 0.524 437 V N 6.924 126.457 119.914 -0.634 0.000 2.448 437 V HA 0.249 4.369 4.120 0.001 0.000 0.295 437 V C -0.183 175.652 176.094 -0.433 0.000 1.025 437 V CA -0.513 61.572 62.300 -0.358 0.000 0.859 437 V CB 1.214 32.880 31.823 -0.262 0.000 0.988 437 V HN 0.552 nan 8.190 nan 0.000 0.431 438 F N 2.253 122.136 119.950 -0.112 0.000 2.380 438 F HA 0.365 4.892 4.527 -0.000 0.000 0.325 438 F C 1.218 177.033 175.800 0.024 0.000 1.136 438 F CA 0.452 58.406 58.000 -0.078 0.000 1.171 438 F CB 1.241 40.100 39.000 -0.235 0.000 1.230 438 F HN 0.510 nan 8.300 nan 0.000 0.554 439 S N -0.012 115.921 115.700 0.389 0.000 2.593 439 S HA 0.042 4.512 4.470 0.001 0.000 0.269 439 S C 1.316 176.103 174.600 0.312 0.000 1.334 439 S CA -0.113 58.284 58.200 0.328 0.000 1.015 439 S CB 0.802 64.293 63.200 0.484 0.000 0.912 439 S HN 0.806 nan 8.310 nan 0.000 0.541 440 T N 1.394 115.984 114.554 0.060 0.000 3.051 440 T HA 0.016 4.366 4.350 0.001 0.000 0.269 440 T C 1.161 175.810 174.700 -0.085 0.000 1.127 440 T CA 0.925 63.014 62.100 -0.018 0.000 1.107 440 T CB -0.638 68.131 68.868 -0.165 0.000 0.898 440 T HN 0.618 nan 8.240 nan 0.000 0.517 441 F N -0.338 119.854 119.950 0.403 0.000 2.754 441 F HA 0.313 4.842 4.527 0.003 0.000 0.297 441 F C 1.742 177.767 175.800 0.375 0.000 1.122 441 F CA -0.779 57.457 58.000 0.393 0.000 1.400 441 F CB -0.345 38.914 39.000 0.431 0.000 1.117 441 F HN 0.099 nan 8.300 nan 0.000 0.587 442 F N 0.562 120.755 119.950 0.404 0.000 2.026 442 F HA -0.306 4.221 4.527 0.000 0.000 0.296 442 F C 2.506 178.196 175.800 -0.184 0.000 1.133 442 F CA 1.676 59.663 58.000 -0.021 0.000 1.188 442 F CB -1.092 37.977 39.000 0.114 0.000 0.968 442 F HN 0.022 nan 8.300 nan 0.000 0.476 443 Y N 1.611 121.746 120.300 -0.274 0.000 2.040 443 Y HA -0.165 4.386 4.550 0.001 0.000 0.275 443 Y C -0.687 175.012 175.900 -0.336 0.000 1.171 443 Y CA 2.293 60.143 58.100 -0.417 0.000 1.123 443 Y CB -2.087 36.308 38.460 -0.108 0.000 0.963 443 Y HN 0.081 nan 8.280 nan 0.000 0.493 444 P HA -0.200 nan 4.420 nan 0.000 0.216 444 P C 1.401 178.505 177.300 -0.327 0.000 1.150 444 P CA 2.506 65.456 63.100 -0.250 0.000 0.843 444 P CB -0.052 31.673 31.700 0.041 0.000 0.787 445 K N -0.542 119.665 120.400 -0.323 0.000 2.097 445 K HA -0.112 4.208 4.320 0.001 0.000 0.205 445 K C 1.813 178.093 176.600 -0.532 0.000 1.050 445 K CA 0.968 57.032 56.287 -0.371 0.000 0.938 445 K CB -1.195 31.036 32.500 -0.449 0.000 0.718 445 K HN -0.035 nan 8.250 nan 0.000 0.442 446 L N 1.394 122.150 121.223 -0.778 0.000 1.988 446 L HA -0.060 4.280 4.340 0.001 0.000 0.207 446 L C 2.075 178.616 176.870 -0.548 0.000 1.071 446 L CA 1.938 56.326 54.840 -0.753 0.000 0.744 446 L CB -0.709 40.721 42.059 -1.048 0.000 0.893 446 L HN 0.200 nan 8.230 nan 0.000 0.433 447 K N -1.536 118.451 120.400 -0.689 0.000 2.442 447 K HA -0.150 4.171 4.320 0.001 0.000 0.199 447 K C 1.790 178.194 176.600 -0.327 0.000 1.044 447 K CA 1.404 57.371 56.287 -0.533 0.000 0.941 447 K CB -0.019 32.052 32.500 -0.715 0.000 0.759 447 K HN 0.403 nan 8.250 nan 0.000 0.472 448 S N -1.903 113.617 115.700 -0.300 0.000 2.524 448 S HA 0.186 4.656 4.470 0.001 0.000 0.222 448 S C 1.069 175.575 174.600 -0.156 0.000 1.040 448 S CA 0.294 58.378 58.200 -0.193 0.000 0.915 448 S CB 0.899 64.004 63.200 -0.159 0.000 0.831 448 S HN 0.520 nan 8.310 nan 0.000 0.492 449 G N 0.050 108.738 108.800 -0.186 0.000 3.342 449 G HA2 0.510 4.471 3.960 0.001 0.000 0.252 449 G HA3 0.510 4.471 3.960 0.001 0.000 0.252 449 G C 0.645 175.468 174.900 -0.129 0.000 1.011 449 G CA 0.306 45.323 45.100 -0.138 0.000 0.869 449 G HN 0.839 nan 8.290 nan 0.000 0.514 450 G N -0.243 108.463 108.800 -0.157 0.000 2.894 450 G HA2 -0.321 3.640 3.960 0.001 0.000 0.247 450 G HA3 -0.321 3.640 3.960 0.001 0.000 0.247 450 G C 0.550 175.415 174.900 -0.057 0.000 1.442 450 G CA 0.225 45.273 45.100 -0.086 0.000 0.897 450 G HN 0.592 nan 8.290 nan 0.000 0.550 451 Y N 0.550 120.827 120.300 -0.037 0.000 2.173 451 Y HA -0.266 4.284 4.550 0.001 0.000 0.282 451 Y C 3.130 179.045 175.900 0.025 0.000 1.192 451 Y CA 3.154 61.276 58.100 0.037 0.000 1.176 451 Y CB -0.076 38.406 38.460 0.036 0.000 0.969 451 Y HN 0.517 nan 8.280 nan 0.000 0.519 452 Q N -0.416 119.362 119.800 -0.036 0.000 2.124 452 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 452 Q C 2.558 178.485 176.000 -0.121 0.000 0.977 452 Q CA 1.445 57.207 55.803 -0.068 0.000 0.850 452 Q CB -0.904 27.841 28.738 0.012 0.000 0.901 452 Q HN 0.623 nan 8.270 nan 0.000 0.429 453 A N 0.538 123.269 122.820 -0.149 0.000 2.014 453 A HA -0.050 4.271 4.320 0.001 0.000 0.218 453 A C 1.911 179.334 177.584 -0.270 0.000 1.163 453 A CA 1.508 53.451 52.037 -0.156 0.000 0.652 453 A CB -0.074 18.815 19.000 -0.185 0.000 0.808 453 A HN 0.263 nan 8.150 nan 0.000 0.449 454 V N -3.277 116.383 119.914 -0.423 0.000 3.276 454 V HA 0.251 4.372 4.120 0.001 0.000 0.319 454 V C 1.509 177.464 176.094 -0.232 0.000 1.427 454 V CA 0.667 62.593 62.300 -0.623 0.000 1.102 454 V CB -0.337 31.055 31.823 -0.720 0.000 1.020 454 V HN 0.458 nan 8.190 nan 0.000 0.456 455 K N 2.275 122.467 120.400 -0.347 0.000 2.020 455 K HA -0.172 4.149 4.320 0.001 0.000 0.212 455 K C 2.180 178.806 176.600 0.043 0.000 1.050 455 K CA 2.409 58.440 56.287 -0.428 0.000 0.929 455 K CB -0.146 32.113 32.500 -0.402 0.000 0.714 455 K HN 0.592 nan 8.250 nan 0.000 0.443 456 R N -0.706 119.899 120.500 0.174 0.000 2.316 456 R HA -0.095 4.246 4.340 0.001 0.000 0.202 456 R C 1.345 177.867 176.300 0.369 0.000 1.029 456 R CA 0.777 57.024 56.100 0.246 0.000 1.018 456 R CB -0.320 30.099 30.300 0.199 0.000 0.888 456 R HN 0.329 nan 8.270 nan 0.000 0.471 457 W N 2.287 123.666 121.300 0.131 0.000 2.747 457 W HA -0.029 4.631 4.660 -0.000 0.000 0.244 457 W C 0.711 177.331 176.519 0.169 0.000 1.270 457 W CA 0.939 58.391 57.345 0.179 0.000 1.333 457 W CB -0.221 29.413 29.460 0.291 0.000 1.139 457 W HN 0.049 nan 8.180 nan 0.000 0.662 458 T N -2.918 111.848 114.554 0.353 0.000 3.296 458 T HA 0.214 4.564 4.350 0.001 0.000 0.285 458 T C 0.335 175.125 174.700 0.151 0.000 1.014 458 T CA -0.657 61.578 62.100 0.224 0.000 0.920 458 T CB -0.021 68.990 68.868 0.238 0.000 1.143 458 T HN -0.172 nan 8.240 nan 0.000 0.522 459 K N 1.801 122.283 120.400 0.138 0.000 2.586 459 K HA 0.262 4.583 4.320 0.001 0.000 0.280 459 K C 1.279 177.924 176.600 0.074 0.000 0.972 459 K CA 0.913 57.258 56.287 0.096 0.000 1.040 459 K CB -0.061 32.480 32.500 0.069 0.000 0.870 459 K HN 0.514 nan 8.250 nan 0.000 0.497 460 G N 1.209 110.049 108.800 0.066 0.000 2.424 460 G HA2 -0.211 3.749 3.960 0.001 0.000 0.290 460 G HA3 -0.211 3.749 3.960 0.001 0.000 0.290 460 G C -0.391 174.537 174.900 0.048 0.000 0.912 460 G CA 0.748 45.880 45.100 0.053 0.000 1.142 460 G HN 0.524 nan 8.290 nan 0.000 0.501 461 V N -0.579 119.365 119.914 0.051 0.000 2.823 461 V HA 0.655 4.776 4.120 0.001 0.000 0.296 461 V C -0.913 175.196 176.094 0.024 0.000 1.250 461 V CA -1.015 61.304 62.300 0.032 0.000 0.939 461 V CB 1.951 33.791 31.823 0.028 0.000 1.062 461 V HN 0.483 nan 8.190 nan 0.000 0.433 462 N N 5.622 124.343 118.700 0.035 0.000 2.462 462 N HA 0.459 5.199 4.740 0.001 0.000 0.242 462 N C 0.955 176.468 175.510 0.004 0.000 1.010 462 N CA -0.403 52.691 53.050 0.073 0.000 0.939 462 N CB 1.248 39.812 38.487 0.127 0.000 1.127 462 N HN 0.769 nan 8.380 nan 0.000 0.509 463 L N 2.321 123.483 121.223 -0.103 0.000 2.010 463 L HA -0.265 4.075 4.340 0.001 0.000 0.219 463 L C 1.156 177.856 176.870 -0.283 0.000 1.077 463 L CA 1.597 56.237 54.840 -0.334 0.000 0.773 463 L CB -0.416 41.324 42.059 -0.531 0.000 0.892 463 L HN 0.616 nan 8.230 nan 0.000 0.436 464 F N -0.306 119.670 119.950 0.043 0.000 2.583 464 F HA -0.150 4.377 4.527 0.000 0.000 0.297 464 F C 2.180 178.012 175.800 0.054 0.000 1.131 464 F CA 0.742 58.785 58.000 0.072 0.000 1.467 464 F CB -0.514 38.535 39.000 0.082 0.000 1.097 464 F HN 0.167 nan 8.300 nan 0.000 0.586 465 E N -0.443 119.844 120.200 0.145 0.000 2.489 465 E HA -0.015 4.335 4.350 0.001 0.000 0.193 465 E C 0.822 177.458 176.600 0.062 0.000 1.057 465 E CA -0.045 56.416 56.400 0.100 0.000 0.866 465 E CB 0.197 29.943 29.700 0.077 0.000 0.916 465 E HN 0.313 nan 8.360 nan 0.000 0.500 466 Q N -0.093 119.728 119.800 0.036 0.000 2.185 466 Q HA 0.201 4.542 4.340 0.001 0.000 0.225 466 Q C 0.731 176.759 176.000 0.046 0.000 0.983 466 Q CA 0.111 55.931 55.803 0.028 0.000 0.950 466 Q CB 0.897 29.636 28.738 0.001 0.000 1.176 466 Q HN 0.115 nan 8.270 nan 0.000 0.510 467 E N -0.321 119.908 120.200 0.048 0.000 2.288 467 E HA 0.273 4.624 4.350 0.001 0.000 0.200 467 E C 0.031 176.669 176.600 0.063 0.000 0.880 467 E CA 0.186 56.619 56.400 0.055 0.000 0.971 467 E CB 0.916 30.646 29.700 0.050 0.000 0.954 467 E HN 0.370 nan 8.360 nan 0.000 0.489 468 I N 2.272 122.879 120.570 0.060 0.000 2.465 468 I HA 0.344 4.515 4.170 0.001 0.000 0.291 468 I C -0.695 175.467 176.117 0.076 0.000 1.014 468 I CA -0.586 60.755 61.300 0.068 0.000 1.093 468 I CB 2.064 40.096 38.000 0.054 0.000 1.267 468 I HN -0.068 nan 8.210 nan 0.000 0.431 469 I N 6.876 127.508 120.570 0.104 0.000 2.406 469 I HA 0.421 4.592 4.170 0.001 0.000 0.290 469 I C -0.679 175.528 176.117 0.150 0.000 0.999 469 I CA -0.639 60.745 61.300 0.141 0.000 1.124 469 I CB 1.727 39.838 38.000 0.186 0.000 1.289 469 I HN 0.288 nan 8.210 nan 0.000 0.441 470 L N 6.791 128.100 121.223 0.143 0.000 2.322 470 L HA 0.586 4.927 4.340 0.001 0.000 0.281 470 L C -0.739 176.251 176.870 0.200 0.000 1.014 470 L CA -0.933 53.982 54.840 0.125 0.000 0.815 470 L CB 2.044 44.136 42.059 0.055 0.000 1.247 470 L HN 0.266 nan 8.230 nan 0.000 0.421 471 V N 3.887 123.903 119.914 0.169 0.000 2.349 471 V HA 0.325 4.446 4.120 0.001 0.000 0.284 471 V C -2.338 173.836 176.094 0.134 0.000 1.014 471 V CA -1.726 60.687 62.300 0.189 0.000 0.826 471 V CB 1.585 33.485 31.823 0.128 0.000 1.009 471 V HN 0.587 nan 8.190 nan 0.000 0.431 472 P HA 0.428 nan 4.420 nan 0.000 0.280 472 P C -0.632 176.795 177.300 0.211 0.000 1.244 472 P CA -0.054 63.139 63.100 0.155 0.000 0.784 472 P CB 0.809 32.582 31.700 0.122 0.000 0.913 473 I N 2.762 123.457 120.570 0.209 0.000 2.418 473 I HA 0.247 4.417 4.170 0.001 0.000 0.287 473 I C 0.306 176.550 176.117 0.211 0.000 1.008 473 I CA -0.617 60.773 61.300 0.150 0.000 1.104 473 I CB 1.187 39.157 38.000 -0.050 0.000 1.264 473 I HN 0.388 nan 8.210 nan 0.000 0.438 474 H N 7.594 126.693 119.070 0.047 0.000 2.594 474 H HA 0.447 5.003 4.556 0.001 0.000 0.304 474 H C -0.720 174.511 175.328 -0.161 0.000 1.068 474 H CA -0.653 55.219 56.048 -0.293 0.000 1.308 474 H CB 0.954 30.467 29.762 -0.414 0.000 1.409 474 H HN 0.549 nan 8.280 nan 0.000 0.460 475 R N 3.727 123.826 120.500 -0.667 0.000 2.540 475 R HA 0.139 4.480 4.340 0.001 0.000 0.287 475 R C 1.414 177.268 176.300 -0.743 0.000 0.980 475 R CA -0.914 54.923 56.100 -0.438 0.000 0.966 475 R CB 1.812 32.024 30.300 -0.145 0.000 1.106 475 R HN 0.692 nan 8.270 nan 0.000 0.480 476 K N 0.373 120.537 120.400 -0.394 0.000 2.159 476 K HA -0.263 4.057 4.320 0.001 0.000 0.217 476 K C 1.236 177.687 176.600 -0.249 0.000 1.048 476 K CA 2.441 58.568 56.287 -0.267 0.000 0.941 476 K CB -0.491 31.956 32.500 -0.087 0.000 0.738 476 K HN 0.532 nan 8.250 nan 0.000 0.469 477 V N -3.229 116.550 119.914 -0.226 0.000 3.265 477 V HA 0.328 4.448 4.120 0.001 0.000 0.346 477 V C -0.663 175.255 176.094 -0.292 0.000 1.447 477 V CA -0.857 61.391 62.300 -0.087 0.000 1.179 477 V CB -0.326 31.573 31.823 0.127 0.000 1.103 477 V HN 0.390 nan 8.190 nan 0.000 0.530 478 H N -0.734 118.023 119.070 -0.521 0.000 2.974 478 H HA 0.652 5.209 4.556 0.001 0.000 0.366 478 H C -2.053 173.019 175.328 -0.427 0.000 1.155 478 H CA -0.949 54.840 56.048 -0.432 0.000 1.186 478 H CB 1.799 31.405 29.762 -0.260 0.000 1.799 478 H HN 0.328 nan 8.280 nan 0.000 0.541 479 W N 3.158 124.066 121.300 -0.654 0.000 2.496 479 W HA 0.643 5.303 4.660 0.000 0.000 0.327 479 W C -0.029 176.141 176.519 -0.581 0.000 1.086 479 W CA -0.504 56.584 57.345 -0.427 0.000 1.222 479 W CB 2.045 31.373 29.460 -0.221 0.000 1.304 479 W HN 0.481 nan 8.180 nan 0.000 0.547 480 S N 1.982 117.702 115.700 0.034 0.000 2.618 480 S HA 0.754 5.225 4.470 0.001 0.000 0.277 480 S C -2.082 172.523 174.600 0.008 0.000 1.138 480 S CA -0.635 57.534 58.200 -0.052 0.000 0.844 480 S CB 1.184 64.366 63.200 -0.030 0.000 1.127 480 S HN 0.337 nan 8.310 nan 0.000 0.474 481 L N 2.463 123.619 121.223 -0.111 0.000 2.408 481 L HA 0.823 5.163 4.340 0.001 0.000 0.268 481 L C -1.554 175.242 176.870 -0.123 0.000 0.986 481 L CA -0.408 54.403 54.840 -0.049 0.000 0.820 481 L CB 1.856 43.952 42.059 0.062 0.000 1.303 481 L HN 0.453 nan 8.230 nan 0.000 0.411 482 V N 5.003 124.911 119.914 -0.010 0.000 2.495 482 V HA 0.621 4.742 4.120 0.001 0.000 0.298 482 V C -0.746 175.377 176.094 0.049 0.000 1.031 482 V CA -0.624 61.696 62.300 0.033 0.000 0.871 482 V CB 2.174 34.036 31.823 0.065 0.000 0.988 482 V HN 0.536 nan 8.190 nan 0.000 0.432 483 V N 6.465 126.405 119.914 0.044 0.000 2.417 483 V HA 0.522 4.642 4.120 0.001 0.000 0.291 483 V C -0.249 175.897 176.094 0.088 0.000 1.024 483 V CA -0.425 61.911 62.300 0.060 0.000 0.861 483 V CB 1.704 33.547 31.823 0.033 0.000 0.985 483 V HN 0.657 nan 8.190 nan 0.000 0.436 484 I N 3.922 124.567 120.570 0.124 0.000 2.354 484 I HA 0.352 4.523 4.170 0.001 0.000 0.286 484 I C -0.460 175.759 176.117 0.170 0.000 1.007 484 I CA -0.215 61.194 61.300 0.181 0.000 1.167 484 I CB 1.466 39.591 38.000 0.209 0.000 1.320 484 I HN 0.529 nan 8.210 nan 0.000 0.458 485 D N 7.309 127.804 120.400 0.159 0.000 2.443 485 D HA 0.242 4.883 4.640 0.001 0.000 0.221 485 D C 0.959 177.310 176.300 0.085 0.000 1.097 485 D CA -0.250 53.812 54.000 0.103 0.000 0.865 485 D CB 1.342 42.182 40.800 0.066 0.000 1.034 485 D HN 0.464 nan 8.370 nan 0.000 0.511 486 L N 3.185 124.470 121.223 0.104 0.000 2.131 486 L HA -0.094 4.246 4.340 0.001 0.000 0.210 486 L C 2.279 179.125 176.870 -0.040 0.000 1.092 486 L CA 0.782 55.668 54.840 0.076 0.000 0.759 486 L CB -0.148 42.002 42.059 0.151 0.000 0.903 486 L HN 0.230 nan 8.230 nan 0.000 0.435 487 R N 0.534 121.030 120.500 -0.007 0.000 2.293 487 R HA -0.109 4.231 4.340 0.001 0.000 0.219 487 R C 1.246 177.508 176.300 -0.062 0.000 1.091 487 R CA 0.884 56.971 56.100 -0.022 0.000 1.004 487 R CB -0.085 30.220 30.300 0.007 0.000 0.865 487 R HN 0.398 nan 8.270 nan 0.000 0.469 488 K N -0.472 119.873 120.400 -0.093 0.000 2.517 488 K HA 0.176 4.496 4.320 0.001 0.000 0.210 488 K C -0.329 176.139 176.600 -0.221 0.000 1.166 488 K CA -0.253 55.973 56.287 -0.102 0.000 1.030 488 K CB 0.983 33.474 32.500 -0.016 0.000 0.974 488 K HN -0.118 nan 8.250 nan 0.000 0.585 489 K N 0.939 121.079 120.400 -0.433 0.000 3.012 489 K HA -0.216 4.104 4.320 0.001 0.000 0.259 489 K C -0.428 175.982 176.600 -0.316 0.000 0.989 489 K CA 0.815 56.466 56.287 -1.059 0.000 0.728 489 K CB -2.222 29.379 32.500 -1.500 0.000 1.260 489 K HN 0.548 nan 8.250 nan 0.000 0.480 490 C N -1.416 117.914 119.300 0.050 0.000 2.563 490 C HA 0.763 5.223 4.460 0.001 0.000 0.314 490 C C -0.124 174.993 174.990 0.211 0.000 1.199 490 C CA -1.437 57.715 59.018 0.224 0.000 1.564 490 C CB 0.831 28.683 27.740 0.186 0.000 2.173 490 C HN 0.231 nan 8.230 nan 0.000 0.485 491 L N 3.047 124.399 121.223 0.214 0.000 2.375 491 L HA 0.711 5.052 4.340 0.001 0.000 0.268 491 L C 0.187 177.041 176.870 -0.028 0.000 1.058 491 L CA 0.187 55.101 54.840 0.123 0.000 0.803 491 L CB 0.993 43.123 42.059 0.118 0.000 1.212 491 L HN 0.880 nan 8.230 nan 0.000 0.451 492 K N 1.058 121.453 120.400 -0.007 0.000 2.550 492 K HA 0.300 4.620 4.320 0.001 0.000 0.252 492 K C -2.053 174.578 176.600 0.052 0.000 0.943 492 K CA -0.708 55.551 56.287 -0.047 0.000 0.806 492 K CB 1.481 33.916 32.500 -0.109 0.000 1.289 492 K HN 0.448 nan 8.250 nan 0.000 0.435 493 Y N 4.850 125.125 120.300 -0.043 0.000 2.331 493 Y HA 0.489 5.039 4.550 0.000 0.000 0.338 493 Y C -1.632 174.239 175.900 -0.048 0.000 0.992 493 Y CA -0.753 57.328 58.100 -0.032 0.000 1.121 493 Y CB 0.852 39.307 38.460 -0.009 0.000 1.184 493 Y HN 0.484 nan 8.280 nan 0.000 0.469 494 L N 6.642 127.506 121.223 -0.599 0.000 2.333 494 L HA 0.456 4.797 4.340 0.001 0.000 0.280 494 L C -0.852 175.707 176.870 -0.520 0.000 1.004 494 L CA -0.397 54.132 54.840 -0.518 0.000 0.820 494 L CB 1.711 43.470 42.059 -0.500 0.000 1.247 494 L HN 0.653 nan 8.230 nan 0.000 0.416 495 D N 0.245 120.492 120.400 -0.254 0.000 2.964 495 D HA 0.202 4.842 4.640 0.001 0.000 0.234 495 D C 0.411 176.815 176.300 0.172 0.000 1.223 495 D CA -0.160 53.844 54.000 0.006 0.000 0.889 495 D CB 2.219 43.060 40.800 0.070 0.000 1.609 495 D HN 0.509 nan 8.370 nan 0.000 0.523 496 S N 2.500 118.340 115.700 0.234 0.000 2.561 496 S HA -0.046 4.425 4.470 0.001 0.000 0.225 496 S C 1.214 175.768 174.600 -0.077 0.000 0.977 496 S CA 0.167 58.382 58.200 0.024 0.000 0.926 496 S CB 0.127 63.133 63.200 -0.324 0.000 0.769 496 S HN 0.448 nan 8.310 nan 0.000 0.533 497 M N 1.222 120.833 119.600 0.017 0.000 2.596 497 M HA 0.443 4.923 4.480 0.001 0.000 0.364 497 M C 1.033 177.320 176.300 -0.023 0.000 1.158 497 M CA 0.109 55.370 55.300 -0.066 0.000 0.940 497 M CB 0.132 32.615 32.600 -0.195 0.000 1.388 497 M HN 0.376 nan 8.290 nan 0.000 0.522 498 G N 0.584 109.401 108.800 0.029 0.000 2.180 498 G HA2 -0.267 3.694 3.960 0.001 0.000 0.263 498 G HA3 -0.267 3.694 3.960 0.001 0.000 0.263 498 G C 0.187 175.139 174.900 0.088 0.000 0.989 498 G CA 0.482 45.613 45.100 0.051 0.000 0.692 498 G HN 0.542 nan 8.290 nan 0.000 0.526 499 Q N -0.437 119.437 119.800 0.124 0.000 2.524 499 Q HA 0.297 4.638 4.340 0.001 0.000 0.246 499 Q C 0.411 176.542 176.000 0.219 0.000 1.063 499 Q CA 0.241 56.130 55.803 0.144 0.000 0.945 499 Q CB 0.483 29.320 28.738 0.164 0.000 1.292 499 Q HN 0.172 nan 8.270 nan 0.000 0.518 500 K N -0.022 120.446 120.400 0.113 0.000 2.098 500 K HA 0.461 4.781 4.320 0.001 0.000 0.258 500 K C 0.242 176.702 176.600 -0.233 0.000 0.973 500 K CA -0.351 55.971 56.287 0.059 0.000 0.898 500 K CB 1.612 34.176 32.500 0.107 0.000 1.057 500 K HN 0.895 nan 8.250 nan 0.000 0.447 501 G N 1.603 110.158 108.800 -0.408 0.000 4.908 501 G HA2 -0.034 3.926 3.960 0.001 0.000 0.267 501 G HA3 -0.034 3.926 3.960 0.001 0.000 0.267 501 G C 0.778 175.431 174.900 -0.411 0.000 0.958 501 G CA -0.299 44.255 45.100 -0.911 0.000 0.743 501 G HN 0.696 nan 8.290 nan 0.000 0.410 502 H N 0.842 119.801 119.070 -0.185 0.000 2.319 502 H HA -0.106 4.450 4.556 0.001 0.000 0.297 502 H C 2.148 177.450 175.328 -0.042 0.000 1.097 502 H CA 1.503 57.535 56.048 -0.026 0.000 1.285 502 H CB -0.113 29.664 29.762 0.024 0.000 1.368 502 H HN 0.332 nan 8.280 nan 0.000 0.495 503 R N 1.274 121.364 120.500 -0.683 0.000 2.148 503 R HA 0.089 4.429 4.340 0.001 0.000 0.223 503 R C 2.535 178.688 176.300 -0.245 0.000 1.088 503 R CA 0.892 56.728 56.100 -0.440 0.000 0.985 503 R CB -0.714 29.252 30.300 -0.557 0.000 0.880 503 R HN 0.473 nan 8.270 nan 0.000 0.451 504 I N -0.773 119.630 120.570 -0.278 0.000 2.286 504 I HA -0.311 3.859 4.170 0.001 0.000 0.245 504 I C 1.944 177.982 176.117 -0.132 0.000 1.104 504 I CA 1.020 62.211 61.300 -0.181 0.000 1.397 504 I CB -0.230 37.571 38.000 -0.332 0.000 1.072 504 I HN 0.195 nan 8.210 nan 0.000 0.417 505 C N 0.731 119.937 119.300 -0.156 0.000 2.429 505 C HA -0.136 4.324 4.460 0.001 0.000 0.277 505 C C 2.608 177.453 174.990 -0.242 0.000 1.262 505 C CA 0.680 59.597 59.018 -0.167 0.000 1.733 505 C CB -1.114 26.515 27.740 -0.185 0.000 2.010 505 C HN 0.494 nan 8.230 nan 0.000 0.483 506 E N 0.769 120.828 120.200 -0.234 0.000 2.085 506 E HA -0.190 4.160 4.350 0.001 0.000 0.194 506 E C 1.959 178.496 176.600 -0.105 0.000 0.994 506 E CA 1.268 57.559 56.400 -0.183 0.000 0.801 506 E CB -0.203 29.449 29.700 -0.080 0.000 0.743 506 E HN 0.670 nan 8.360 nan 0.000 0.453 507 I N 0.942 121.475 120.570 -0.062 0.000 2.252 507 I HA -0.265 3.905 4.170 0.001 0.000 0.245 507 I C 2.393 178.527 176.117 0.028 0.000 1.102 507 I CA 0.895 62.188 61.300 -0.012 0.000 1.385 507 I CB -0.209 37.805 38.000 0.024 0.000 1.064 507 I HN 0.126 nan 8.210 nan 0.000 0.414 508 L N -0.089 121.150 121.223 0.026 0.000 2.027 508 L HA -0.218 4.122 4.340 0.001 0.000 0.206 508 L C 2.599 179.502 176.870 0.055 0.000 1.074 508 L CA 0.920 55.804 54.840 0.074 0.000 0.745 508 L CB -0.517 41.563 42.059 0.035 0.000 0.898 508 L HN 0.280 nan 8.230 nan 0.000 0.433 509 L N 0.164 121.336 121.223 -0.086 0.000 2.012 509 L HA -0.253 4.087 4.340 0.001 0.000 0.210 509 L C 2.541 179.312 176.870 -0.165 0.000 1.073 509 L CA 1.849 56.569 54.840 -0.200 0.000 0.748 509 L CB -0.779 41.127 42.059 -0.255 0.000 0.891 509 L HN 0.226 nan 8.230 nan 0.000 0.431 510 Q N -1.368 118.377 119.800 -0.092 0.000 2.135 510 Q HA -0.302 4.038 4.340 0.001 0.000 0.204 510 Q C 2.175 178.140 176.000 -0.059 0.000 0.981 510 Q CA 2.205 57.962 55.803 -0.078 0.000 0.856 510 Q CB -0.823 27.888 28.738 -0.044 0.000 0.902 510 Q HN 0.680 nan 8.270 nan 0.000 0.425 511 Y N -0.007 120.258 120.300 -0.058 0.000 2.128 511 Y HA -0.199 4.352 4.550 0.000 0.000 0.284 511 Y C 1.658 177.573 175.900 0.026 0.000 1.154 511 Y CA 1.837 59.956 58.100 0.033 0.000 1.149 511 Y CB -0.332 38.180 38.460 0.087 0.000 0.976 511 Y HN 0.162 nan 8.280 nan 0.000 0.505 512 L N 0.090 121.199 121.223 -0.189 0.000 2.012 512 L HA -0.268 4.072 4.340 0.001 0.000 0.210 512 L C 2.665 179.434 176.870 -0.168 0.000 1.073 512 L CA 1.816 56.536 54.840 -0.199 0.000 0.748 512 L CB -0.819 41.121 42.059 -0.199 0.000 0.891 512 L HN 0.281 nan 8.230 nan 0.000 0.431 513 Q N 0.556 120.222 119.800 -0.225 0.000 2.077 513 Q HA -0.262 4.078 4.340 0.001 0.000 0.206 513 Q C 1.737 177.575 176.000 -0.270 0.000 0.989 513 Q CA 2.184 57.861 55.803 -0.210 0.000 0.853 513 Q CB -0.408 28.215 28.738 -0.191 0.000 0.907 513 Q HN 0.430 nan 8.270 nan 0.000 0.418 514 D N -0.249 119.912 120.400 -0.398 0.000 2.219 514 D HA -0.130 4.511 4.640 0.001 0.000 0.205 514 D C 1.662 177.477 176.300 -0.808 0.000 0.970 514 D CA 0.844 54.447 54.000 -0.661 0.000 0.851 514 D CB 0.052 40.323 40.800 -0.882 0.000 0.943 514 D HN 0.411 nan 8.370 nan 0.000 0.488 515 E N 0.605 120.454 120.200 -0.584 0.000 2.047 515 E HA -0.106 4.244 4.350 0.001 0.000 0.191 515 E C 2.049 178.641 176.600 -0.014 0.000 0.987 515 E CA 0.359 56.638 56.400 -0.202 0.000 0.799 515 E CB -0.033 29.582 29.700 -0.142 0.000 0.752 515 E HN 0.026 nan 8.360 nan 0.000 0.449 516 S N 0.894 116.585 115.700 -0.015 0.000 2.348 516 S HA -0.199 4.271 4.470 0.001 0.000 0.221 516 S C 1.943 176.448 174.600 -0.158 0.000 1.033 516 S CA 2.136 60.239 58.200 -0.162 0.000 1.010 516 S CB -0.121 62.884 63.200 -0.325 0.000 0.891 516 S HN 0.334 nan 8.310 nan 0.000 0.442 517 K N -0.386 119.912 120.400 -0.170 0.000 2.148 517 K HA 0.007 4.328 4.320 0.001 0.000 0.204 517 K C 1.752 178.290 176.600 -0.102 0.000 1.050 517 K CA 1.766 57.971 56.287 -0.137 0.000 0.942 517 K CB -0.621 31.792 32.500 -0.145 0.000 0.724 517 K HN 0.238 nan 8.250 nan 0.000 0.446 518 T N 0.627 115.109 114.554 -0.119 0.000 3.014 518 T HA 0.096 4.446 4.350 0.001 0.000 0.263 518 T C 1.314 176.041 174.700 0.044 0.000 1.078 518 T CA 0.595 62.676 62.100 -0.031 0.000 1.135 518 T CB 0.179 69.039 68.868 -0.014 0.000 0.895 518 T HN 0.195 nan 8.240 nan 0.000 0.480 519 K N 1.216 121.646 120.400 0.050 0.000 2.370 519 K HA 0.197 4.517 4.320 0.001 0.000 0.194 519 K C 1.416 178.044 176.600 0.047 0.000 1.070 519 K CA 0.319 56.657 56.287 0.085 0.000 0.998 519 K CB 0.548 33.137 32.500 0.148 0.000 0.911 519 K HN 0.419 nan 8.250 nan 0.000 0.533 520 R N 0.351 120.850 120.500 -0.002 0.000 2.599 520 R HA 0.203 4.543 4.340 0.001 0.000 0.451 520 R C -0.637 175.629 176.300 -0.058 0.000 0.988 520 R CA -0.259 55.823 56.100 -0.029 0.000 1.085 520 R CB -0.916 29.351 30.300 -0.056 0.000 1.452 520 R HN -0.012 nan 8.270 nan 0.000 0.596 521 N N 2.042 120.713 118.700 -0.047 0.000 2.724 521 N HA -0.250 4.490 4.740 0.001 0.000 0.293 521 N C -1.341 174.128 175.510 -0.067 0.000 1.090 521 N CA 1.127 54.146 53.050 -0.051 0.000 0.793 521 N CB -0.239 38.230 38.487 -0.030 0.000 0.958 521 N HN 0.735 nan 8.380 nan 0.000 0.575 522 S N 0.987 116.630 115.700 -0.095 0.000 2.602 522 S HA 0.245 4.715 4.470 0.001 0.000 0.301 522 S C -1.535 172.991 174.600 -0.122 0.000 1.091 522 S CA -1.192 56.949 58.200 -0.099 0.000 0.895 522 S CB 1.181 64.315 63.200 -0.110 0.000 1.090 522 S HN 0.258 nan 8.310 nan 0.000 0.449 523 D N 2.448 122.794 120.400 -0.090 0.000 2.225 523 D HA 0.591 5.232 4.640 0.001 0.000 0.249 523 D C -0.001 176.262 176.300 -0.061 0.000 1.052 523 D CA -0.511 53.437 54.000 -0.087 0.000 0.909 523 D CB 0.502 41.265 40.800 -0.062 0.000 1.186 523 D HN 0.371 nan 8.370 nan 0.000 0.431 524 L N 1.874 123.065 121.223 -0.054 0.000 2.464 524 L HA 0.171 4.511 4.340 0.001 0.000 0.264 524 L C 0.450 177.375 176.870 0.092 0.000 1.199 524 L CA 0.019 54.886 54.840 0.045 0.000 0.818 524 L CB 0.242 42.312 42.059 0.018 0.000 1.102 524 L HN 0.381 nan 8.230 nan 0.000 0.473 525 N N 1.612 120.430 118.700 0.198 0.000 2.918 525 N HA 0.170 4.910 4.740 0.001 0.000 0.247 525 N C 0.834 176.514 175.510 0.285 0.000 1.117 525 N CA -0.035 53.118 53.050 0.172 0.000 1.005 525 N CB -0.025 38.539 38.487 0.127 0.000 1.297 525 N HN 0.583 nan 8.380 nan 0.000 0.513 526 L N 0.945 122.297 121.223 0.215 0.000 2.283 526 L HA -0.254 4.087 4.340 0.001 0.000 0.217 526 L C 1.284 178.319 176.870 0.275 0.000 1.104 526 L CA 0.700 55.683 54.840 0.239 0.000 0.772 526 L CB -0.383 41.731 42.059 0.092 0.000 0.899 526 L HN 0.467 nan 8.230 nan 0.000 0.439 527 L N -0.507 120.832 121.223 0.193 0.000 2.201 527 L HA -0.166 4.175 4.340 0.001 0.000 0.212 527 L C 2.431 179.392 176.870 0.150 0.000 1.105 527 L CA 1.566 56.492 54.840 0.143 0.000 0.775 527 L CB -0.607 41.507 42.059 0.091 0.000 0.913 527 L HN 0.265 nan 8.230 nan 0.000 0.440 528 E N -1.920 118.386 120.200 0.176 0.000 2.216 528 E HA -0.117 4.233 4.350 0.001 0.000 0.192 528 E C -0.003 176.624 176.600 0.045 0.000 0.988 528 E CA 0.158 56.596 56.400 0.065 0.000 0.834 528 E CB -0.039 29.643 29.700 -0.029 0.000 0.772 528 E HN 0.315 nan 8.360 nan 0.000 0.479 529 W N 2.059 123.417 121.300 0.098 0.000 2.218 529 W HA 0.190 4.850 4.660 0.001 0.000 0.326 529 W C 0.555 177.170 176.519 0.160 0.000 1.276 529 W CA -0.111 57.315 57.345 0.134 0.000 1.210 529 W CB 0.751 30.299 29.460 0.148 0.000 1.143 529 W HN -0.213 nan 8.180 nan 0.000 0.563 530 T N -0.391 114.402 114.554 0.398 0.000 2.909 530 T HA 0.525 4.875 4.350 0.001 0.000 0.299 530 T C -1.031 173.908 174.700 0.399 0.000 1.073 530 T CA -1.012 61.275 62.100 0.312 0.000 0.999 530 T CB 1.595 70.597 68.868 0.225 0.000 1.098 530 T HN 0.563 nan 8.240 nan 0.000 0.477 531 H N 1.675 120.897 119.070 0.252 0.000 2.924 531 H HA 0.432 4.989 4.556 0.001 0.000 0.333 531 H C -1.178 174.257 175.328 0.178 0.000 0.979 531 H CA -0.864 55.264 56.048 0.134 0.000 1.326 531 H CB 0.827 30.653 29.762 0.106 0.000 1.600 531 H HN 0.896 nan 8.280 nan 0.000 0.520 532 H N 1.405 120.565 119.070 0.151 0.000 2.466 532 H HA 0.397 4.953 4.556 0.001 0.000 0.338 532 H C -0.523 174.874 175.328 0.115 0.000 1.091 532 H CA -0.889 55.212 56.048 0.090 0.000 1.207 532 H CB 1.711 31.502 29.762 0.048 0.000 1.466 532 H HN 0.466 nan 8.280 nan 0.000 0.493 533 S N 3.432 119.242 115.700 0.183 0.000 2.523 533 S HA 0.208 4.678 4.470 0.001 0.000 0.275 533 S C 0.398 175.059 174.600 0.102 0.000 1.281 533 S CA -0.820 57.474 58.200 0.157 0.000 1.050 533 S CB -0.014 63.285 63.200 0.165 0.000 0.937 533 S HN 0.428 nan 8.310 nan 0.000 0.492 534 M N 4.390 124.020 119.600 0.051 0.000 2.238 534 M HA 0.124 4.605 4.480 0.001 0.000 0.350 534 M C 0.226 176.474 176.300 -0.087 0.000 1.321 534 M CA 0.399 55.676 55.300 -0.038 0.000 1.097 534 M CB -0.173 32.357 32.600 -0.117 0.000 1.713 534 M HN 0.526 nan 8.290 nan 0.000 0.455 535 K N 4.861 125.141 120.400 -0.200 0.000 2.383 535 K HA 0.143 4.464 4.320 0.001 0.000 0.286 535 K C -1.735 174.563 176.600 -0.503 0.000 1.051 535 K CA -1.348 54.669 56.287 -0.451 0.000 0.974 535 K CB 0.004 31.967 32.500 -0.895 0.000 0.968 535 K HN 0.323 nan 8.250 nan 0.000 0.475 536 P HA -0.215 nan 4.420 nan 0.000 0.221 536 P C 0.263 177.529 177.300 -0.057 0.000 1.141 536 P CA 1.219 64.270 63.100 -0.081 0.000 0.794 536 P CB -0.012 31.712 31.700 0.040 0.000 0.764 537 H N -2.622 116.448 119.070 0.000 0.000 2.551 537 H HA 0.253 4.809 4.556 0.001 0.000 0.271 537 H C 1.477 176.802 175.328 -0.005 0.000 0.984 537 H CA 0.250 56.298 56.048 0.000 0.000 1.164 537 H CB -0.008 29.756 29.762 0.003 0.000 1.437 537 H HN 0.275 nan 8.280 nan 0.000 0.550 538 E N 1.880 121.948 120.200 -0.220 0.000 2.152 538 E HA 0.107 4.457 4.350 0.001 0.000 0.195 538 E C 0.749 177.279 176.600 -0.116 0.000 0.934 538 E CA -0.043 56.275 56.400 -0.135 0.000 0.869 538 E CB 0.512 30.104 29.700 -0.180 0.000 0.842 538 E HN 0.433 nan 8.360 nan 0.000 0.472 539 I N 0.987 121.466 120.570 -0.152 0.000 2.385 539 I HA 0.455 4.625 4.170 0.001 0.000 0.294 539 I C -2.361 173.726 176.117 -0.050 0.000 0.988 539 I CA -2.748 58.458 61.300 -0.157 0.000 1.265 539 I CB 1.191 39.018 38.000 -0.289 0.000 1.388 539 I HN -0.133 nan 8.210 nan 0.000 0.480 540 P HA 0.043 nan 4.420 nan 0.000 0.266 540 P C -1.107 176.326 177.300 0.221 0.000 1.195 540 P CA 0.145 63.307 63.100 0.103 0.000 0.768 540 P CB 0.761 32.478 31.700 0.029 0.000 0.838 541 Q N 1.148 120.998 119.800 0.083 0.000 2.248 541 Q HA 0.242 4.582 4.340 0.001 0.000 0.263 541 Q C 0.307 176.116 176.000 -0.319 0.000 1.007 541 Q CA -0.737 55.001 55.803 -0.108 0.000 0.877 541 Q CB 1.696 30.396 28.738 -0.064 0.000 1.315 541 Q HN 0.525 nan 8.270 nan 0.000 0.454 542 Q N 0.834 120.225 119.800 -0.682 0.000 2.293 542 Q HA 0.297 4.637 4.340 0.001 0.000 0.251 542 Q C -0.310 175.564 176.000 -0.209 0.000 0.930 542 Q CA -0.132 55.287 55.803 -0.641 0.000 0.893 542 Q CB 0.636 28.891 28.738 -0.806 0.000 1.215 542 Q HN 0.649 nan 8.270 nan 0.000 0.425 543 L N 1.839 123.018 121.223 -0.074 0.000 2.667 543 L HA 0.210 4.551 4.340 0.001 0.000 0.232 543 L C -0.183 176.688 176.870 0.001 0.000 1.138 543 L CA -0.173 54.648 54.840 -0.031 0.000 0.921 543 L CB -0.716 41.330 42.059 -0.021 0.000 1.180 543 L HN 0.755 nan 8.230 nan 0.000 0.487 544 N N -1.298 117.412 118.700 0.017 0.000 3.439 544 N HA 0.328 5.068 4.740 0.001 0.000 0.343 544 N C 0.332 175.874 175.510 0.054 0.000 1.597 544 N CA -0.236 52.849 53.050 0.057 0.000 0.733 544 N CB 0.465 39.031 38.487 0.132 0.000 1.973 544 N HN -0.177 nan 8.380 nan 0.000 0.646 545 G N -1.987 106.876 108.800 0.104 0.000 4.098 545 G HA2 0.359 4.319 3.960 0.001 0.000 0.300 545 G HA3 0.359 4.319 3.960 0.001 0.000 0.300 545 G C -0.108 174.921 174.900 0.215 0.000 1.187 545 G CA 0.218 45.395 45.100 0.128 0.000 0.964 545 G HN 0.884 nan 8.290 nan 0.000 0.559 546 S N -2.133 113.674 115.700 0.178 0.000 2.702 546 S HA 0.062 4.532 4.470 0.001 0.000 0.257 546 S C 0.011 174.687 174.600 0.126 0.000 0.981 546 S CA -0.253 58.056 58.200 0.183 0.000 1.414 546 S CB 0.289 63.803 63.200 0.523 0.000 1.239 546 S HN -0.019 nan 8.310 nan 0.000 0.676 547 D N 2.704 123.191 120.400 0.145 0.000 2.388 547 D HA 0.220 4.860 4.640 0.001 0.000 0.221 547 D C 1.809 178.252 176.300 0.238 0.000 1.133 547 D CA 0.729 54.858 54.000 0.215 0.000 0.831 547 D CB 0.677 41.681 40.800 0.341 0.000 0.962 547 D HN 0.515 nan 8.370 nan 0.000 0.502 548 S N -0.492 115.272 115.700 0.108 0.000 2.382 548 S HA -0.135 4.335 4.470 0.001 0.000 0.228 548 S C 2.213 176.883 174.600 0.117 0.000 1.027 548 S CA 1.291 59.558 58.200 0.111 0.000 0.991 548 S CB -0.703 62.554 63.200 0.096 0.000 0.823 548 S HN 0.245 nan 8.310 nan 0.000 0.469 549 G N 1.787 110.663 108.800 0.127 0.000 2.418 549 G HA2 -0.122 3.839 3.960 0.001 0.000 0.217 549 G HA3 -0.122 3.839 3.960 0.001 0.000 0.217 549 G C 1.522 176.283 174.900 -0.231 0.000 1.158 549 G CA 1.169 46.166 45.100 -0.172 0.000 0.771 549 G HN 0.390 nan 8.290 nan 0.000 0.545 550 M N -0.173 119.354 119.600 -0.122 0.000 2.117 550 M HA 0.094 4.575 4.480 0.001 0.000 0.262 550 M C 2.358 178.459 176.300 -0.333 0.000 1.065 550 M CA 0.867 56.029 55.300 -0.230 0.000 1.114 550 M CB -1.158 31.360 32.600 -0.136 0.000 1.361 550 M HN 0.229 nan 8.290 nan 0.000 0.408 551 F N 0.654 120.413 119.950 -0.318 0.000 2.134 551 F HA -0.165 4.362 4.527 0.000 0.000 0.299 551 F C 2.584 177.944 175.800 -0.734 0.000 1.097 551 F CA 1.515 59.193 58.000 -0.536 0.000 1.264 551 F CB -1.172 37.543 39.000 -0.476 0.000 1.001 551 F HN 0.170 nan 8.300 nan 0.000 0.479 552 T N -1.003 113.414 114.554 -0.229 0.000 2.684 552 T HA -0.234 4.116 4.350 0.001 0.000 0.267 552 T C 2.202 176.827 174.700 -0.124 0.000 1.036 552 T CA 1.723 63.762 62.100 -0.102 0.000 1.148 552 T CB -0.866 67.957 68.868 -0.075 0.000 0.863 552 T HN 0.331 nan 8.240 nan 0.000 0.436 553 C N 1.363 120.510 119.300 -0.254 0.000 2.429 553 C HA 0.008 4.469 4.460 0.001 0.000 0.277 553 C C 2.678 177.548 174.990 -0.199 0.000 1.262 553 C CA 0.382 59.260 59.018 -0.233 0.000 1.733 553 C CB -0.636 26.782 27.740 -0.538 0.000 2.010 553 C HN 0.450 nan 8.230 nan 0.000 0.483 554 K N 0.041 120.179 120.400 -0.438 0.000 2.296 554 K HA 0.008 4.328 4.320 0.001 0.000 0.200 554 K C 1.569 178.154 176.600 -0.025 0.000 1.048 554 K CA 1.136 57.109 56.287 -0.524 0.000 0.966 554 K CB -0.581 31.086 32.500 -1.388 0.000 0.754 554 K HN 0.688 nan 8.250 nan 0.000 0.466 555 Y N 1.024 121.380 120.300 0.093 0.000 2.109 555 Y HA -0.240 4.310 4.550 0.000 0.000 0.285 555 Y C 2.524 178.506 175.900 0.136 0.000 1.131 555 Y CA 0.629 58.842 58.100 0.189 0.000 1.121 555 Y CB -0.240 38.295 38.460 0.124 0.000 0.987 555 Y HN 0.060 nan 8.280 nan 0.000 0.495 556 A N 0.207 123.175 122.820 0.247 0.000 1.948 556 A HA -0.311 4.009 4.320 0.001 0.000 0.220 556 A C 1.759 179.410 177.584 0.110 0.000 1.177 556 A CA 2.267 54.388 52.037 0.139 0.000 0.636 556 A CB -0.882 18.168 19.000 0.084 0.000 0.815 556 A HN 0.540 nan 8.150 nan 0.000 0.449 557 D N -1.614 118.872 120.400 0.144 0.000 2.078 557 D HA -0.177 4.464 4.640 0.001 0.000 0.193 557 D C 1.720 178.072 176.300 0.086 0.000 0.990 557 D CA 1.552 55.602 54.000 0.083 0.000 0.827 557 D CB -0.385 40.488 40.800 0.121 0.000 0.975 557 D HN 0.458 nan 8.370 nan 0.000 0.451 558 Y N 0.411 120.725 120.300 0.024 0.000 2.181 558 Y HA -0.022 4.529 4.550 0.000 0.000 0.288 558 Y C 2.490 178.403 175.900 0.021 0.000 1.146 558 Y CA 0.692 58.822 58.100 0.049 0.000 1.164 558 Y CB -0.522 38.050 38.460 0.186 0.000 0.982 558 Y HN 0.074 nan 8.280 nan 0.000 0.515 559 I N -0.449 120.241 120.570 0.200 0.000 2.614 559 I HA -0.263 3.907 4.170 0.001 0.000 0.258 559 I C 2.366 178.506 176.117 0.038 0.000 1.189 559 I CA 1.402 62.766 61.300 0.106 0.000 1.462 559 I CB -0.329 37.729 38.000 0.096 0.000 1.092 559 I HN 0.226 nan 8.210 nan 0.000 0.442 560 S N 0.575 116.270 115.700 -0.008 0.000 2.428 560 S HA -0.118 4.353 4.470 0.001 0.000 0.230 560 S C 1.858 176.382 174.600 -0.126 0.000 1.014 560 S CA 0.604 58.766 58.200 -0.063 0.000 0.957 560 S CB -0.278 62.854 63.200 -0.113 0.000 0.784 560 S HN 0.388 nan 8.310 nan 0.000 0.499 561 R N 0.983 121.345 120.500 -0.230 0.000 2.426 561 R HA 0.243 4.583 4.340 0.001 0.000 0.263 561 R C -0.506 175.783 176.300 -0.017 0.000 0.961 561 R CA 0.206 56.084 56.100 -0.371 0.000 1.086 561 R CB -0.088 29.768 30.300 -0.740 0.000 1.186 561 R HN 0.176 nan 8.270 nan 0.000 0.537 562 D N 1.275 121.695 120.400 0.034 0.000 2.701 562 D HA -0.215 4.426 4.640 0.001 0.000 0.235 562 D C -0.475 175.870 176.300 0.074 0.000 1.155 562 D CA 1.330 55.374 54.000 0.074 0.000 0.649 562 D CB -0.471 40.389 40.800 0.099 0.000 1.050 562 D HN 0.304 nan 8.370 nan 0.000 0.425 563 K N 0.818 121.258 120.400 0.067 0.000 2.164 563 K HA 0.393 4.713 4.320 0.001 0.000 0.258 563 K C -2.439 174.271 176.600 0.183 0.000 0.951 563 K CA -1.694 54.648 56.287 0.093 0.000 0.844 563 K CB 1.751 34.241 32.500 -0.016 0.000 1.099 563 K HN -0.201 nan 8.250 nan 0.000 0.435 564 P HA 0.007 nan 4.420 nan 0.000 0.267 564 P C -0.206 177.230 177.300 0.227 0.000 1.209 564 P CA -0.201 62.989 63.100 0.150 0.000 0.763 564 P CB 0.295 32.057 31.700 0.104 0.000 0.816 565 I N 4.526 125.165 120.570 0.115 0.000 2.725 565 I HA -0.038 4.132 4.170 0.001 0.000 0.296 565 I C 1.555 177.564 176.117 -0.180 0.000 1.155 565 I CA 0.947 62.207 61.300 -0.065 0.000 1.450 565 I CB -1.319 36.557 38.000 -0.207 0.000 1.478 565 I HN 0.437 nan 8.210 nan 0.000 0.642 566 T N 2.230 116.748 114.554 -0.060 0.000 3.129 566 T HA 0.199 4.549 4.350 0.001 0.000 0.267 566 T C 0.291 174.987 174.700 -0.007 0.000 1.018 566 T CA -0.525 61.564 62.100 -0.018 0.000 0.903 566 T CB -0.439 68.503 68.868 0.123 0.000 1.067 566 T HN 0.242 nan 8.240 nan 0.000 0.549 567 F N 2.106 122.014 119.950 -0.070 0.000 2.375 567 F HA 0.779 5.306 4.527 0.001 0.000 0.313 567 F C 0.170 175.977 175.800 0.011 0.000 1.176 567 F CA -0.938 57.045 58.000 -0.028 0.000 1.142 567 F CB 0.226 39.204 39.000 -0.036 0.000 1.275 567 F HN 0.106 nan 8.300 nan 0.000 0.544 568 T N -2.217 112.513 114.554 0.294 0.000 2.883 568 T HA 0.240 4.591 4.350 0.001 0.000 0.296 568 T C 0.386 175.213 174.700 0.212 0.000 1.117 568 T CA -0.564 61.673 62.100 0.229 0.000 1.006 568 T CB 1.570 70.554 68.868 0.193 0.000 1.191 568 T HN 0.759 nan 8.240 nan 0.000 0.508 569 Q N -0.061 119.877 119.800 0.230 0.000 2.325 569 Q HA -0.250 4.091 4.340 0.001 0.000 0.211 569 Q C 1.582 177.566 176.000 -0.027 0.000 0.988 569 Q CA 1.975 57.899 55.803 0.201 0.000 0.887 569 Q CB -0.667 28.140 28.738 0.115 0.000 0.915 569 Q HN 0.784 nan 8.270 nan 0.000 0.440 570 H N -0.788 118.319 119.070 0.060 0.000 2.457 570 H HA -0.029 4.528 4.556 0.001 0.000 0.294 570 H C 1.487 176.740 175.328 -0.125 0.000 1.064 570 H CA 1.499 57.539 56.048 -0.013 0.000 1.330 570 H CB 0.264 30.020 29.762 -0.009 0.000 1.395 570 H HN 0.435 nan 8.280 nan 0.000 0.541 571 Q N -0.635 119.080 119.800 -0.142 0.000 2.331 571 Q HA 0.000 4.341 4.340 0.001 0.000 0.203 571 Q C 2.192 177.794 176.000 -0.663 0.000 0.944 571 Q CA 0.101 55.584 55.803 -0.534 0.000 0.892 571 Q CB 0.166 28.333 28.738 -0.952 0.000 0.983 571 Q HN 0.177 nan 8.270 nan 0.000 0.482 572 M N 0.438 119.836 119.600 -0.337 0.000 2.116 572 M HA -0.174 4.307 4.480 0.001 0.000 0.255 572 M C -0.872 175.362 176.300 -0.110 0.000 1.075 572 M CA 1.950 57.159 55.300 -0.153 0.000 1.087 572 M CB -2.065 30.519 32.600 -0.027 0.000 1.340 572 M HN 0.050 nan 8.290 nan 0.000 0.402 573 P HA -0.123 nan 4.420 nan 0.000 0.216 573 P C 2.089 179.334 177.300 -0.091 0.000 1.153 573 P CA 0.973 64.014 63.100 -0.098 0.000 0.848 573 P CB -0.101 31.548 31.700 -0.085 0.000 0.787 574 L N -2.088 119.049 121.223 -0.142 0.000 2.056 574 L HA -0.136 4.204 4.340 0.001 0.000 0.207 574 L C 2.198 179.072 176.870 0.006 0.000 1.078 574 L CA 1.654 56.432 54.840 -0.103 0.000 0.749 574 L CB -0.639 41.320 42.059 -0.166 0.000 0.901 574 L HN -0.087 nan 8.230 nan 0.000 0.433 575 F N 0.684 120.562 119.950 -0.121 0.000 2.091 575 F HA -0.241 4.286 4.527 0.001 0.000 0.299 575 F C 2.800 178.510 175.800 -0.150 0.000 1.103 575 F CA 1.282 59.184 58.000 -0.163 0.000 1.228 575 F CB -0.963 37.868 39.000 -0.280 0.000 0.984 575 F HN 0.066 nan 8.300 nan 0.000 0.477 576 R N -0.028 120.508 120.500 0.059 0.000 2.091 576 R HA -0.193 4.147 4.340 0.001 0.000 0.238 576 R C 2.212 178.509 176.300 -0.004 0.000 1.136 576 R CA 1.664 57.753 56.100 -0.018 0.000 0.959 576 R CB -0.347 29.926 30.300 -0.045 0.000 0.856 576 R HN 0.132 nan 8.270 nan 0.000 0.437 577 K N 0.737 121.142 120.400 0.009 0.000 2.026 577 K HA -0.116 4.204 4.320 0.001 0.000 0.208 577 K C 1.882 178.532 176.600 0.084 0.000 1.048 577 K CA 1.476 57.778 56.287 0.025 0.000 0.929 577 K CB 0.137 32.641 32.500 0.006 0.000 0.713 577 K HN 0.025 nan 8.250 nan 0.000 0.439 578 K N -0.128 120.332 120.400 0.099 0.000 2.097 578 K HA -0.111 4.210 4.320 0.001 0.000 0.205 578 K C 2.121 178.842 176.600 0.201 0.000 1.050 578 K CA 1.393 57.775 56.287 0.159 0.000 0.938 578 K CB -0.102 32.486 32.500 0.148 0.000 0.718 578 K HN 0.196 nan 8.250 nan 0.000 0.442 579 M N 1.118 120.775 119.600 0.096 0.000 2.279 579 M HA -0.146 4.334 4.480 0.001 0.000 0.264 579 M C 2.099 178.449 176.300 0.084 0.000 1.062 579 M CA 1.190 56.526 55.300 0.061 0.000 1.099 579 M CB 0.042 32.564 32.600 -0.130 0.000 1.394 579 M HN 0.106 nan 8.290 nan 0.000 0.426 580 V N -1.406 118.552 119.914 0.074 0.000 2.453 580 V HA -0.222 3.898 4.120 0.001 0.000 0.247 580 V C 1.757 177.898 176.094 0.078 0.000 1.048 580 V CA 1.660 63.980 62.300 0.034 0.000 1.049 580 V CB -0.970 30.857 31.823 0.007 0.000 0.672 580 V HN 0.778 nan 8.190 nan 0.000 0.457 581 W N 1.406 122.736 121.300 0.051 0.000 2.355 581 W HA -0.085 4.576 4.660 0.001 0.000 0.309 581 W C 2.377 179.006 176.519 0.184 0.000 1.206 581 W CA 2.186 59.614 57.345 0.138 0.000 1.284 581 W CB -0.051 29.483 29.460 0.124 0.000 1.145 581 W HN 0.331 nan 8.180 nan 0.000 0.502 582 E N -0.002 120.421 120.200 0.372 0.000 2.118 582 E HA -0.252 4.098 4.350 0.001 0.000 0.195 582 E C 2.111 178.770 176.600 0.097 0.000 0.992 582 E CA 1.762 58.325 56.400 0.272 0.000 0.804 582 E CB -0.432 29.481 29.700 0.356 0.000 0.741 582 E HN 0.383 nan 8.360 nan 0.000 0.458 583 I N 0.721 121.328 120.570 0.062 0.000 2.286 583 I HA -0.236 3.934 4.170 0.001 0.000 0.245 583 I C 2.221 178.243 176.117 -0.158 0.000 1.104 583 I CA 0.809 62.112 61.300 0.005 0.000 1.397 583 I CB -0.102 37.803 38.000 -0.159 0.000 1.072 583 I HN 0.117 nan 8.210 nan 0.000 0.417 584 L N -0.223 120.815 121.223 -0.309 0.000 2.093 584 L HA -0.205 4.135 4.340 0.001 0.000 0.208 584 L C 2.291 178.784 176.870 -0.629 0.000 1.085 584 L CA 1.194 55.745 54.840 -0.480 0.000 0.755 584 L CB -0.756 40.941 42.059 -0.603 0.000 0.904 584 L HN 0.379 nan 8.230 nan 0.000 0.435 585 H N 0.031 118.799 119.070 -0.503 0.000 2.539 585 H HA 0.082 4.639 4.556 0.001 0.000 0.269 585 H C 0.418 175.601 175.328 -0.241 0.000 0.980 585 H CA 0.037 55.780 56.048 -0.509 0.000 1.152 585 H CB 0.275 29.370 29.762 -1.112 0.000 1.407 585 H HN 0.373 nan 8.280 nan 0.000 0.564 586 Q N 0.709 120.493 119.800 -0.028 0.000 2.435 586 Q HA -0.250 4.091 4.340 0.001 0.000 0.312 586 Q C -0.307 175.735 176.000 0.070 0.000 1.333 586 Q CA 0.600 56.463 55.803 0.101 0.000 0.883 586 Q CB -1.177 27.604 28.738 0.072 0.000 1.170 586 Q HN 0.393 nan 8.270 nan 0.000 0.443 587 Q N 0.110 119.959 119.800 0.082 0.000 2.268 587 Q HA 0.552 4.892 4.340 0.001 0.000 0.266 587 Q C -1.540 174.597 176.000 0.228 0.000 1.006 587 Q CA -0.514 55.371 55.803 0.138 0.000 0.824 587 Q CB 1.339 30.178 28.738 0.168 0.000 1.306 587 Q HN 0.291 nan 8.270 nan 0.000 0.424 588 L N 3.754 125.071 121.223 0.155 0.000 2.439 588 L HA 0.555 4.895 4.340 0.001 0.000 0.261 588 L C -0.039 176.937 176.870 0.176 0.000 1.153 588 L CA -0.713 54.219 54.840 0.154 0.000 0.808 588 L CB 0.571 42.643 42.059 0.022 0.000 1.126 588 L HN 0.629 nan 8.230 nan 0.000 0.460 589 L N 0.000 121.312 121.223 0.149 0.000 2.949 589 L HA 0.000 4.340 4.340 0.001 0.000 0.249 589 L CA 0.000 54.886 54.840 0.076 0.000 0.813 589 L CB 0.000 42.080 42.059 0.035 0.000 0.961 589 L HN 0.000 nan 8.230 nan 0.000 0.502