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 2io2_1_A DATA FIRST_RESID 365 DATA SEQUENCE LLELTEDMEK EISNALGHGP QDEILSSAFK LRITRGDIQT LKNYHWLNDE DATA SEQUENCE VINFYMNLLV ERNKKQGYPA LHVFSTFFYP KLKSGGYQAV KRWTKGVNLF DATA SEQUENCE EQEIILVPIH RKVHWSLVVI DLRKKCLKYL DSMGQKGHRI CEILLQYLQD DATA SEQUENCE ESKTKRNSDL NLLEWTHHSM KPHEIPQQLN GSDSGMFTCK YADYISRDKP DATA SEQUENCE ITFTQHQMPL FRKKMVWEIL HQQLL 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 365 L HA 0.000 nan 4.340 nan 0.000 0.249 365 L C 0.000 176.833 176.870 -0.062 0.000 1.165 365 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 365 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 366 L N 0.009 121.180 121.223 -0.086 0.000 2.313 366 L HA 0.685 5.027 4.340 0.002 0.000 0.268 366 L C -0.667 176.136 176.870 -0.112 0.000 1.010 366 L CA -0.516 54.261 54.840 -0.105 0.000 0.814 366 L CB 1.664 43.645 42.059 -0.130 0.000 1.304 366 L HN 0.353 nan 8.230 nan 0.000 0.441 367 E N 0.789 120.921 120.200 -0.114 0.000 2.383 367 E HA 0.510 4.862 4.350 0.002 0.000 0.275 367 E C -1.539 174.991 176.600 -0.116 0.000 0.918 367 E CA -0.685 55.653 56.400 -0.103 0.000 0.764 367 E CB 2.546 32.200 29.700 -0.077 0.000 1.252 367 E HN 0.378 nan 8.360 nan 0.000 0.449 368 L N 1.029 122.191 121.223 -0.102 0.000 2.395 368 L HA 0.325 4.666 4.340 0.002 0.000 0.269 368 L C 0.541 177.369 176.870 -0.069 0.000 1.133 368 L CA -0.272 54.508 54.840 -0.100 0.000 0.812 368 L CB 0.732 42.745 42.059 -0.076 0.000 1.125 368 L HN 0.361 nan 8.230 nan 0.000 0.452 369 T N 0.730 115.246 114.554 -0.064 0.000 2.863 369 T HA 0.078 4.430 4.350 0.002 0.000 0.299 369 T C 1.160 175.875 174.700 0.025 0.000 0.973 369 T CA -0.403 61.687 62.100 -0.017 0.000 0.994 369 T CB 0.313 69.184 68.868 0.004 0.000 0.961 369 T HN 0.748 nan 8.240 nan 0.000 0.552 370 E N 2.217 122.426 120.200 0.015 0.000 2.200 370 E HA -0.335 4.016 4.350 0.002 0.000 0.211 370 E C 0.776 177.404 176.600 0.047 0.000 1.048 370 E CA 1.981 58.396 56.400 0.025 0.000 0.851 370 E CB -0.110 29.599 29.700 0.016 0.000 0.747 370 E HN 0.464 nan 8.360 nan 0.000 0.462 371 D N 0.027 120.461 120.400 0.058 0.000 2.213 371 D HA -0.000 4.641 4.640 0.002 0.000 0.205 371 D C 1.957 178.324 176.300 0.112 0.000 0.961 371 D CA 1.021 55.064 54.000 0.072 0.000 0.853 371 D CB -0.046 40.793 40.800 0.065 0.000 0.967 371 D HN 0.360 nan 8.370 nan 0.000 0.496 372 M N 0.225 119.922 119.600 0.162 0.000 2.556 372 M HA 0.060 4.541 4.480 0.002 0.000 0.245 372 M C 1.535 177.997 176.300 0.270 0.000 1.128 372 M CA 0.526 55.999 55.300 0.288 0.000 1.069 372 M CB 0.072 32.981 32.600 0.515 0.000 1.469 372 M HN 0.000 nan 8.290 nan 0.000 0.494 373 E N 1.175 121.469 120.200 0.157 0.000 2.051 373 E HA -0.101 4.250 4.350 0.002 0.000 0.189 373 E C 1.776 178.436 176.600 0.101 0.000 0.979 373 E CA 0.887 57.358 56.400 0.118 0.000 0.803 373 E CB 0.133 29.869 29.700 0.061 0.000 0.761 373 E HN 0.444 nan 8.360 nan 0.000 0.451 374 K N 0.829 121.278 120.400 0.081 0.000 2.283 374 K HA -0.115 4.206 4.320 0.002 0.000 0.202 374 K C 1.738 178.376 176.600 0.062 0.000 1.048 374 K CA 0.754 57.078 56.287 0.062 0.000 0.948 374 K CB 0.049 32.580 32.500 0.051 0.000 0.742 374 K HN 0.169 nan 8.250 nan 0.000 0.458 375 E N 0.562 120.812 120.200 0.084 0.000 2.358 375 E HA -0.073 4.279 4.350 0.002 0.000 0.195 375 E C 1.836 178.461 176.600 0.041 0.000 1.010 375 E CA 0.403 56.837 56.400 0.057 0.000 0.856 375 E CB 0.110 29.854 29.700 0.074 0.000 0.795 375 E HN 0.318 nan 8.360 nan 0.000 0.504 376 I N 0.639 121.259 120.570 0.083 0.000 2.333 376 I HA -0.175 3.996 4.170 0.002 0.000 0.246 376 I C 1.799 177.937 176.117 0.035 0.000 1.106 376 I CA 0.677 62.021 61.300 0.073 0.000 1.411 376 I CB 0.221 38.297 38.000 0.126 0.000 1.082 376 I HN -0.073 nan 8.210 nan 0.000 0.420 377 S N 1.419 117.143 115.700 0.039 0.000 2.537 377 S HA -0.081 4.391 4.470 0.002 0.000 0.240 377 S C 1.332 175.941 174.600 0.015 0.000 0.981 377 S CA 0.732 58.949 58.200 0.029 0.000 0.948 377 S CB -0.428 62.795 63.200 0.039 0.000 0.759 377 S HN 0.509 nan 8.310 nan 0.000 0.531 378 N N 1.151 119.850 118.700 -0.001 0.000 2.392 378 N HA 0.190 4.931 4.740 0.002 0.000 0.177 378 N C 1.458 176.935 175.510 -0.055 0.000 1.066 378 N CA 0.757 53.790 53.050 -0.029 0.000 0.895 378 N CB -0.029 38.440 38.487 -0.030 0.000 0.988 378 N HN 0.432 nan 8.380 nan 0.000 0.457 379 A N 0.424 123.218 122.820 -0.043 0.000 1.997 379 A HA 0.243 4.564 4.320 0.002 0.000 0.212 379 A C 1.954 179.513 177.584 -0.043 0.000 1.178 379 A CA 0.283 52.287 52.037 -0.055 0.000 0.698 379 A CB -0.039 18.928 19.000 -0.056 0.000 0.842 379 A HN 0.105 nan 8.150 nan 0.000 0.458 380 L N -0.943 120.265 121.223 -0.026 0.000 2.556 380 L HA 0.233 4.574 4.340 0.002 0.000 0.226 380 L C 1.733 178.597 176.870 -0.011 0.000 1.089 380 L CA 0.105 54.930 54.840 -0.025 0.000 0.864 380 L CB -0.256 41.790 42.059 -0.022 0.000 1.067 380 L HN 0.398 nan 8.230 nan 0.000 0.477 381 G N -0.474 108.326 108.800 -0.001 0.000 2.489 381 G HA2 0.034 3.996 3.960 0.002 0.000 0.271 381 G HA3 0.034 3.996 3.960 0.002 0.000 0.271 381 G C -0.062 174.858 174.900 0.032 0.000 1.427 381 G CA -0.357 44.768 45.100 0.041 0.000 1.057 381 G HN 0.283 nan 8.290 nan 0.000 0.532 382 H N -0.906 118.167 119.070 0.004 0.000 2.660 382 H HA 0.535 5.092 4.556 0.002 0.000 0.374 382 H C 0.415 175.744 175.328 0.001 0.000 1.291 382 H CA 0.283 56.334 56.048 0.006 0.000 1.437 382 H CB 0.552 30.318 29.762 0.008 0.000 1.509 382 H HN 1.329 nan 8.280 nan 0.000 0.614 383 G N 0.885 109.519 108.800 -0.277 0.000 2.346 383 G HA2 0.053 4.014 3.960 0.002 0.000 0.294 383 G HA3 0.053 4.014 3.960 0.002 0.000 0.294 383 G C -2.999 171.846 174.900 -0.091 0.000 1.294 383 G CA -0.818 44.111 45.100 -0.285 0.000 0.962 383 G HN 0.673 nan 8.290 nan 0.000 0.508 384 P HA 0.410 nan 4.420 nan 0.000 0.269 384 P C -0.051 177.230 177.300 -0.031 0.000 1.215 384 P CA 0.036 63.114 63.100 -0.036 0.000 0.780 384 P CB 0.785 32.463 31.700 -0.037 0.000 0.898 385 Q N 0.799 120.592 119.800 -0.013 0.000 2.212 385 Q HA 0.090 4.432 4.340 0.002 0.000 0.213 385 Q C 0.144 176.139 176.000 -0.008 0.000 0.874 385 Q CA 0.704 56.504 55.803 -0.006 0.000 0.965 385 Q CB -0.168 28.576 28.738 0.009 0.000 1.074 385 Q HN 0.355 nan 8.270 nan 0.000 0.473 386 D N -1.309 119.080 120.400 -0.017 0.000 2.345 386 D HA -0.053 4.588 4.640 0.002 0.000 0.290 386 D C -0.485 175.798 176.300 -0.028 0.000 1.107 386 D CA 0.022 54.011 54.000 -0.017 0.000 0.836 386 D CB 0.551 41.344 40.800 -0.011 0.000 1.406 386 D HN 0.280 nan 8.370 nan 0.000 0.532 387 E N 2.261 122.439 120.200 -0.036 0.000 2.070 387 E HA -0.060 4.291 4.350 0.002 0.000 0.249 387 E C -0.087 176.481 176.600 -0.054 0.000 1.247 387 E CA -0.300 56.073 56.400 -0.045 0.000 1.009 387 E CB -0.395 29.272 29.700 -0.054 0.000 1.093 387 E HN 0.132 nan 8.360 nan 0.000 0.443 388 I N 4.388 124.928 120.570 -0.050 0.000 3.089 388 I HA -0.260 3.911 4.170 0.002 0.000 0.321 388 I C 1.187 177.258 176.117 -0.077 0.000 1.222 388 I CA 0.989 62.251 61.300 -0.063 0.000 1.452 388 I CB 0.254 38.222 38.000 -0.052 0.000 1.321 388 I HN 0.618 nan 8.210 nan 0.000 0.539 389 L N 4.291 125.455 121.223 -0.099 0.000 2.766 389 L HA 0.305 4.647 4.340 0.002 0.000 0.242 389 L C 0.482 177.274 176.870 -0.130 0.000 1.136 389 L CA 0.181 54.953 54.840 -0.114 0.000 0.933 389 L CB 0.106 42.096 42.059 -0.116 0.000 1.241 389 L HN 0.740 nan 8.230 nan 0.000 0.522 390 S N -1.131 114.492 115.700 -0.128 0.000 2.580 390 S HA 0.551 5.023 4.470 0.002 0.000 0.281 390 S C -1.250 173.294 174.600 -0.094 0.000 1.129 390 S CA -0.403 57.734 58.200 -0.105 0.000 0.862 390 S CB 1.698 64.825 63.200 -0.121 0.000 1.090 390 S HN -0.032 nan 8.310 nan 0.000 0.451 391 S N 1.311 117.027 115.700 0.027 0.000 2.595 391 S HA 1.066 5.537 4.470 0.002 0.000 0.281 391 S C -0.759 173.977 174.600 0.226 0.000 1.117 391 S CA 0.001 58.252 58.200 0.085 0.000 0.873 391 S CB 1.532 64.751 63.200 0.032 0.000 1.108 391 S HN 1.977 nan 8.310 nan 0.000 0.477 392 A N 0.301 123.289 122.820 0.280 0.000 2.609 392 A HA 0.476 4.798 4.320 0.002 0.000 0.305 392 A C -0.678 177.081 177.584 0.292 0.000 0.888 392 A CA -0.701 51.376 52.037 0.068 0.000 0.614 392 A CB -1.058 17.810 19.000 -0.219 0.000 1.326 392 A HN 1.488 nan 8.150 nan 0.000 0.417 393 F N -0.141 119.866 119.950 0.094 0.000 2.987 393 F HA -0.286 4.242 4.527 0.002 0.000 0.309 393 F C 1.176 177.038 175.800 0.104 0.000 0.724 393 F CA 1.656 59.694 58.000 0.062 0.000 1.079 393 F CB -1.907 37.100 39.000 0.012 0.000 1.432 393 F HN 1.003 nan 8.300 nan 0.000 0.351 394 K N -1.570 118.975 120.400 0.240 0.000 3.399 394 K HA -0.145 4.176 4.320 0.002 0.000 0.298 394 K C -0.532 176.192 176.600 0.207 0.000 1.326 394 K CA 0.853 57.244 56.287 0.174 0.000 0.874 394 K CB -1.677 30.905 32.500 0.136 0.000 1.403 394 K HN 0.398 nan 8.250 nan 0.000 0.492 395 L N 0.959 122.364 121.223 0.303 0.000 2.356 395 L HA 0.447 4.788 4.340 0.002 0.000 0.277 395 L C 0.083 177.027 176.870 0.122 0.000 0.996 395 L CA -0.732 54.259 54.840 0.250 0.000 0.822 395 L CB 1.816 44.108 42.059 0.389 0.000 1.256 395 L HN 0.022 nan 8.230 nan 0.000 0.413 396 R N 3.759 124.277 120.500 0.029 0.000 2.239 396 R HA 0.499 4.840 4.340 0.002 0.000 0.332 396 R C -0.610 175.621 176.300 -0.115 0.000 0.988 396 R CA -0.493 55.579 56.100 -0.047 0.000 0.859 396 R CB 1.073 31.365 30.300 -0.014 0.000 1.148 396 R HN 0.567 nan 8.270 nan 0.000 0.482 397 I N 3.980 124.402 120.570 -0.247 0.000 2.347 397 I HA 0.016 4.187 4.170 0.002 0.000 0.294 397 I C 1.274 177.301 176.117 -0.151 0.000 1.090 397 I CA 0.107 61.258 61.300 -0.248 0.000 1.314 397 I CB 0.931 38.664 38.000 -0.445 0.000 1.423 397 I HN 0.580 nan 8.210 nan 0.000 0.503 398 T N 3.407 117.908 114.554 -0.089 0.000 2.849 398 T HA 0.269 4.620 4.350 0.002 0.000 0.276 398 T C 1.258 175.927 174.700 -0.053 0.000 0.971 398 T CA -0.390 61.673 62.100 -0.062 0.000 0.949 398 T CB 1.670 70.517 68.868 -0.034 0.000 1.093 398 T HN 0.498 nan 8.240 nan 0.000 0.545 399 R N 0.578 121.052 120.500 -0.044 0.000 2.088 399 R HA 0.086 4.427 4.340 0.002 0.000 0.232 399 R C 2.707 178.998 176.300 -0.017 0.000 1.136 399 R CA 2.358 58.435 56.100 -0.038 0.000 0.926 399 R CB -1.481 28.797 30.300 -0.038 0.000 0.837 399 R HN 0.892 nan 8.270 nan 0.000 0.429 400 G N 0.138 108.936 108.800 -0.002 0.000 2.574 400 G HA2 -0.370 3.591 3.960 0.002 0.000 0.220 400 G HA3 -0.370 3.591 3.960 0.002 0.000 0.220 400 G C 0.953 175.872 174.900 0.031 0.000 1.173 400 G CA 1.665 46.779 45.100 0.022 0.000 0.772 400 G HN 0.398 nan 8.290 nan 0.000 0.585 401 D N 0.030 120.441 120.400 0.018 0.000 2.095 401 D HA -0.129 4.513 4.640 0.002 0.000 0.192 401 D C 2.269 178.578 176.300 0.016 0.000 0.990 401 D CA 0.980 54.994 54.000 0.023 0.000 0.836 401 D CB -0.464 40.331 40.800 -0.007 0.000 0.979 401 D HN 0.284 nan 8.370 nan 0.000 0.447 402 I N 0.555 121.114 120.570 -0.018 0.000 2.502 402 I HA -0.293 3.878 4.170 0.002 0.000 0.258 402 I C 1.627 177.738 176.117 -0.010 0.000 1.172 402 I CA 1.126 62.415 61.300 -0.018 0.000 1.430 402 I CB 0.045 38.020 38.000 -0.042 0.000 1.086 402 I HN 0.033 nan 8.210 nan 0.000 0.440 403 Q N 0.163 119.959 119.800 -0.007 0.000 2.226 403 Q HA -0.189 4.153 4.340 0.002 0.000 0.204 403 Q C 2.144 178.120 176.000 -0.040 0.000 0.975 403 Q CA 1.996 57.781 55.803 -0.029 0.000 0.866 403 Q CB -0.613 28.126 28.738 0.001 0.000 0.915 403 Q HN 0.705 nan 8.270 nan 0.000 0.440 404 T N -1.981 112.606 114.554 0.054 0.000 3.139 404 T HA -0.036 4.315 4.350 0.002 0.000 0.267 404 T C 1.573 176.340 174.700 0.111 0.000 1.164 404 T CA 0.484 62.670 62.100 0.144 0.000 1.075 404 T CB -0.224 68.753 68.868 0.181 0.000 0.904 404 T HN 0.164 nan 8.240 nan 0.000 0.540 405 L N -0.781 120.452 121.223 0.017 0.000 2.585 405 L HA 0.322 4.664 4.340 0.002 0.000 0.226 405 L C 1.415 178.261 176.870 -0.039 0.000 1.113 405 L CA -0.224 54.621 54.840 0.008 0.000 0.876 405 L CB -0.060 42.000 42.059 0.001 0.000 1.072 405 L HN 0.126 nan 8.230 nan 0.000 0.468 406 K N 0.826 121.129 120.400 -0.162 0.000 2.344 406 K HA -0.022 4.299 4.320 0.002 0.000 0.260 406 K C 0.362 176.927 176.600 -0.057 0.000 0.988 406 K CA -0.252 55.894 56.287 -0.235 0.000 0.909 406 K CB 0.249 32.367 32.500 -0.637 0.000 0.968 406 K HN -0.004 nan 8.250 nan 0.000 0.505 407 N N 1.448 120.128 118.700 -0.032 0.000 2.357 407 N HA -0.128 4.613 4.740 0.002 0.000 0.257 407 N C -0.125 175.494 175.510 0.181 0.000 1.250 407 N CA 1.055 54.035 53.050 -0.117 0.000 0.862 407 N CB -0.063 38.293 38.487 -0.218 0.000 1.066 407 N HN 0.590 nan 8.380 nan 0.000 0.468 408 Y N -2.121 118.320 120.300 0.236 0.000 4.893 408 Y HA -0.360 4.192 4.550 0.002 0.000 0.257 408 Y C 0.782 176.893 175.900 0.352 0.000 0.958 408 Y CA 0.959 59.216 58.100 0.261 0.000 1.897 408 Y CB -1.881 36.696 38.460 0.194 0.000 1.352 408 Y HN 0.662 nan 8.280 nan 0.000 0.499 409 H N -0.975 118.281 119.070 0.309 0.000 2.603 409 H HA 0.063 4.620 4.556 0.002 0.000 0.370 409 H C -0.256 175.349 175.328 0.462 0.000 1.225 409 H CA -0.365 55.867 56.048 0.307 0.000 1.410 409 H CB 0.486 30.365 29.762 0.194 0.000 1.495 409 H HN 0.031 nan 8.280 nan 0.000 0.602 410 W N 2.431 123.864 121.300 0.222 0.000 2.316 410 W HA 0.208 4.870 4.660 0.002 0.000 0.308 410 W C -0.343 176.318 176.519 0.237 0.000 1.106 410 W CA -0.774 56.694 57.345 0.205 0.000 1.262 410 W CB 0.108 29.658 29.460 0.149 0.000 1.233 410 W HN 0.260 nan 8.180 nan 0.000 0.447 411 L N 5.171 126.653 121.223 0.431 0.000 2.578 411 L HA -0.069 4.272 4.340 0.002 0.000 0.279 411 L C 1.264 178.415 176.870 0.468 0.000 1.227 411 L CA 0.486 55.525 54.840 0.332 0.000 0.900 411 L CB -0.302 41.854 42.059 0.162 0.000 1.144 411 L HN 0.579 nan 8.230 nan 0.000 0.496 412 N N 2.844 121.739 118.700 0.324 0.000 2.327 412 N HA 0.009 4.750 4.740 0.002 0.000 0.285 412 N C 0.387 176.092 175.510 0.323 0.000 1.299 412 N CA -0.361 52.883 53.050 0.323 0.000 0.944 412 N CB 0.485 39.098 38.487 0.209 0.000 1.067 412 N HN 0.699 nan 8.380 nan 0.000 0.514 413 D N -1.010 119.525 120.400 0.225 0.000 2.355 413 D HA -0.047 4.594 4.640 0.002 0.000 0.206 413 D C 1.007 177.325 176.300 0.030 0.000 1.010 413 D CA 0.601 54.664 54.000 0.104 0.000 0.875 413 D CB -0.047 40.734 40.800 -0.031 0.000 0.966 413 D HN 0.464 nan 8.370 nan 0.000 0.512 414 E N 0.916 121.169 120.200 0.088 0.000 2.122 414 E HA -0.027 4.324 4.350 0.002 0.000 0.190 414 E C 2.347 178.984 176.600 0.062 0.000 0.977 414 E CA 0.234 56.685 56.400 0.085 0.000 0.820 414 E CB 0.065 29.808 29.700 0.072 0.000 0.770 414 E HN 0.108 nan 8.360 nan 0.000 0.462 415 V N 1.548 121.486 119.914 0.040 0.000 2.828 415 V HA -0.212 3.910 4.120 0.002 0.000 0.260 415 V C 1.949 178.065 176.094 0.036 0.000 1.101 415 V CA 1.286 63.610 62.300 0.041 0.000 1.123 415 V CB -0.298 31.543 31.823 0.030 0.000 0.704 415 V HN 0.200 nan 8.190 nan 0.000 0.493 416 I N -1.099 119.443 120.570 -0.047 0.000 2.899 416 I HA 0.005 4.176 4.170 0.002 0.000 0.257 416 I C 1.950 178.028 176.117 -0.065 0.000 1.115 416 I CA 0.350 61.564 61.300 -0.143 0.000 1.451 416 I CB -0.379 37.343 38.000 -0.463 0.000 1.251 416 I HN 0.196 nan 8.210 nan 0.000 0.456 417 N N 0.870 119.546 118.700 -0.041 0.000 2.503 417 N HA -0.190 4.551 4.740 0.002 0.000 0.189 417 N C 1.443 176.954 175.510 0.001 0.000 1.048 417 N CA 1.490 54.539 53.050 -0.002 0.000 0.905 417 N CB -0.092 38.447 38.487 0.086 0.000 0.951 417 N HN 0.259 nan 8.380 nan 0.000 0.446 418 F N -0.025 119.844 119.950 -0.135 0.000 2.202 418 F HA 0.023 4.551 4.527 0.002 0.000 0.279 418 F C 2.295 177.954 175.800 -0.234 0.000 1.077 418 F CA 0.174 58.049 58.000 -0.207 0.000 1.193 418 F CB -0.997 37.979 39.000 -0.040 0.000 1.090 418 F HN -0.124 nan 8.300 nan 0.000 0.516 419 Y N 0.361 120.669 120.300 0.013 0.000 2.181 419 Y HA -0.364 4.188 4.550 0.002 0.000 0.284 419 Y C 2.350 178.133 175.900 -0.194 0.000 1.179 419 Y CA 2.259 60.312 58.100 -0.080 0.000 1.179 419 Y CB -0.420 38.017 38.460 -0.040 0.000 0.973 419 Y HN 0.224 nan 8.280 nan 0.000 0.519 420 M N 0.127 119.684 119.600 -0.072 0.000 2.460 420 M HA -0.163 4.319 4.480 0.002 0.000 0.263 420 M C 1.524 177.620 176.300 -0.339 0.000 1.071 420 M CA 1.629 56.840 55.300 -0.149 0.000 1.096 420 M CB -0.383 32.157 32.600 -0.100 0.000 1.408 420 M HN 0.318 nan 8.290 nan 0.000 0.463 421 N N -1.096 117.264 118.700 -0.567 0.000 2.409 421 N HA 0.077 4.818 4.740 0.002 0.000 0.174 421 N C 1.365 176.435 175.510 -0.734 0.000 1.037 421 N CA 0.382 52.939 53.050 -0.821 0.000 0.898 421 N CB 0.224 37.741 38.487 -1.616 0.000 1.010 421 N HN 0.340 nan 8.380 nan 0.000 0.445 422 L N 1.137 121.931 121.223 -0.715 0.000 2.201 422 L HA -0.077 4.265 4.340 0.002 0.000 0.212 422 L C 2.093 178.754 176.870 -0.349 0.000 1.105 422 L CA 0.598 55.196 54.840 -0.403 0.000 0.775 422 L CB -0.250 41.576 42.059 -0.390 0.000 0.913 422 L HN 0.261 nan 8.230 nan 0.000 0.440 423 L N -0.815 120.132 121.223 -0.460 0.000 2.131 423 L HA -0.180 4.162 4.340 0.002 0.000 0.210 423 L C 2.478 179.230 176.870 -0.197 0.000 1.092 423 L CA 0.873 55.512 54.840 -0.334 0.000 0.759 423 L CB -0.406 41.474 42.059 -0.298 0.000 0.903 423 L HN 0.138 nan 8.230 nan 0.000 0.435 424 V N -0.599 119.203 119.914 -0.186 0.000 2.270 424 V HA -0.231 3.890 4.120 0.002 0.000 0.245 424 V C 2.368 178.437 176.094 -0.042 0.000 1.043 424 V CA 1.574 63.811 62.300 -0.105 0.000 1.014 424 V CB -0.412 31.345 31.823 -0.111 0.000 0.645 424 V HN 0.310 nan 8.190 nan 0.000 0.447 425 E N 0.191 120.379 120.200 -0.020 0.000 2.077 425 E HA -0.180 4.171 4.350 0.002 0.000 0.193 425 E C 2.378 178.988 176.600 0.018 0.000 0.989 425 E CA 0.822 57.237 56.400 0.025 0.000 0.800 425 E CB -0.355 29.387 29.700 0.071 0.000 0.746 425 E HN 0.218 nan 8.360 nan 0.000 0.452 426 R N 0.723 121.214 120.500 -0.015 0.000 2.189 426 R HA -0.037 4.304 4.340 0.002 0.000 0.223 426 R C 0.080 176.428 176.300 0.081 0.000 1.092 426 R CA 0.830 56.937 56.100 0.011 0.000 0.989 426 R CB -0.267 30.002 30.300 -0.052 0.000 0.876 426 R HN 0.085 nan 8.270 nan 0.000 0.457 427 N N 0.253 118.990 118.700 0.062 0.000 2.320 427 N HA 0.095 4.836 4.740 0.002 0.000 0.237 427 N C -0.038 175.559 175.510 0.146 0.000 1.129 427 N CA 0.167 53.324 53.050 0.179 0.000 0.854 427 N CB 0.755 39.289 38.487 0.078 0.000 1.083 427 N HN 0.174 nan 8.380 nan 0.000 0.504 428 K N -0.807 119.651 120.400 0.097 0.000 2.588 428 K HA 0.236 4.557 4.320 0.002 0.000 0.216 428 K C 0.403 177.030 176.600 0.045 0.000 1.382 428 K CA 0.111 56.432 56.287 0.057 0.000 1.008 428 K CB 1.026 33.547 32.500 0.036 0.000 1.138 428 K HN -0.049 nan 8.250 nan 0.000 0.619 429 K N 0.390 120.827 120.400 0.062 0.000 2.402 429 K HA 0.211 4.532 4.320 0.002 0.000 0.204 429 K C 0.807 177.439 176.600 0.054 0.000 1.056 429 K CA 0.153 56.468 56.287 0.045 0.000 1.069 429 K CB 0.988 33.513 32.500 0.042 0.000 0.888 429 K HN -0.012 nan 8.250 nan 0.000 0.546 430 Q N -0.073 119.777 119.800 0.084 0.000 2.036 430 Q HA 0.096 4.437 4.340 0.002 0.000 0.208 430 Q C -0.359 175.568 176.000 -0.123 0.000 0.770 430 Q CA -0.081 55.758 55.803 0.061 0.000 0.992 430 Q CB 1.862 30.759 28.738 0.265 0.000 1.209 430 Q HN 0.411 nan 8.270 nan 0.000 0.445 431 G N 1.943 110.711 108.800 -0.053 0.000 2.331 431 G HA2 -0.283 3.678 3.960 0.002 0.000 0.254 431 G HA3 -0.283 3.678 3.960 0.002 0.000 0.254 431 G C -0.743 173.974 174.900 -0.305 0.000 0.879 431 G CA 0.510 45.531 45.100 -0.130 0.000 1.287 431 G HN 0.235 nan 8.290 nan 0.000 0.383 432 Y N 1.261 121.555 120.300 -0.010 0.000 2.753 432 Y HA 0.627 5.178 4.550 0.002 0.000 0.324 432 Y C -1.651 174.244 175.900 -0.008 0.000 1.147 432 Y CA -2.352 55.742 58.100 -0.010 0.000 1.173 432 Y CB 0.997 39.450 38.460 -0.011 0.000 1.361 432 Y HN 0.251 nan 8.280 nan 0.000 0.545 433 P HA 0.033 nan 4.420 nan 0.000 0.266 433 P C -1.179 176.166 177.300 0.074 0.000 1.186 433 P CA 0.041 63.198 63.100 0.095 0.000 0.767 433 P CB 0.284 32.035 31.700 0.086 0.000 0.820 434 A N 3.060 125.910 122.820 0.049 0.000 2.561 434 A HA 0.129 4.450 4.320 0.002 0.000 0.251 434 A C -0.204 177.402 177.584 0.036 0.000 1.062 434 A CA 0.382 52.443 52.037 0.041 0.000 0.761 434 A CB -0.938 18.084 19.000 0.037 0.000 0.986 434 A HN 0.530 nan 8.150 nan 0.000 0.510 435 L N 4.496 125.733 121.223 0.024 0.000 2.316 435 L HA 0.324 4.666 4.340 0.002 0.000 0.280 435 L C -0.197 176.654 176.870 -0.031 0.000 1.006 435 L CA -0.124 54.715 54.840 -0.001 0.000 0.836 435 L CB 1.059 43.106 42.059 -0.020 0.000 1.221 435 L HN 0.785 nan 8.230 nan 0.000 0.418 436 H N 5.335 124.339 119.070 -0.109 0.000 2.623 436 H HA 0.394 4.951 4.556 0.003 0.000 0.299 436 H C -1.257 173.928 175.328 -0.238 0.000 1.052 436 H CA -0.393 55.544 56.048 -0.184 0.000 1.231 436 H CB 1.312 30.919 29.762 -0.258 0.000 1.389 436 H HN 0.405 nan 8.280 nan 0.000 0.469 437 V N 7.315 126.859 119.914 -0.618 0.000 2.607 437 V HA 0.208 4.330 4.120 0.002 0.000 0.289 437 V C 0.098 175.974 176.094 -0.363 0.000 1.053 437 V CA -0.092 61.989 62.300 -0.365 0.000 0.996 437 V CB 1.013 32.682 31.823 -0.256 0.000 0.995 437 V HN 0.634 nan 8.190 nan 0.000 0.476 438 F N 2.145 122.025 119.950 -0.118 0.000 2.538 438 F HA 0.486 5.014 4.527 0.002 0.000 0.325 438 F C 0.679 176.486 175.800 0.012 0.000 1.066 438 F CA -0.758 57.191 58.000 -0.084 0.000 0.946 438 F CB 2.246 41.092 39.000 -0.257 0.000 1.199 438 F HN 0.528 nan 8.300 nan 0.000 0.473 439 S N 0.192 116.112 115.700 0.367 0.000 2.601 439 S HA 0.088 4.560 4.470 0.002 0.000 0.271 439 S C 1.179 175.917 174.600 0.230 0.000 1.305 439 S CA -0.007 58.366 58.200 0.290 0.000 1.022 439 S CB 1.495 64.954 63.200 0.432 0.000 0.940 439 S HN 0.841 nan 8.310 nan 0.000 0.525 440 T N 0.981 115.561 114.554 0.043 0.000 2.737 440 T HA -0.139 4.213 4.350 0.002 0.000 0.269 440 T C 0.982 175.644 174.700 -0.063 0.000 1.040 440 T CA 1.297 63.359 62.100 -0.064 0.000 1.142 440 T CB -0.998 67.682 68.868 -0.312 0.000 0.861 440 T HN 0.637 nan 8.240 nan 0.000 0.456 441 F N 0.464 120.541 119.950 0.212 0.000 2.697 441 F HA 0.398 4.927 4.527 0.002 0.000 0.297 441 F C 1.275 177.115 175.800 0.067 0.000 1.203 441 F CA -1.023 57.071 58.000 0.156 0.000 1.421 441 F CB -0.473 38.657 39.000 0.217 0.000 1.033 441 F HN 0.125 nan 8.300 nan 0.000 0.512 442 F N -0.231 119.697 119.950 -0.036 0.000 2.389 442 F HA -0.025 4.503 4.527 0.002 0.000 0.275 442 F C 2.376 177.959 175.800 -0.362 0.000 1.009 442 F CA 0.678 58.422 58.000 -0.427 0.000 1.187 442 F CB -1.010 37.673 39.000 -0.528 0.000 1.139 442 F HN -0.029 nan 8.300 nan 0.000 0.613 443 Y N 2.375 122.326 120.300 -0.581 0.000 2.069 443 Y HA -0.103 4.448 4.550 0.002 0.000 0.278 443 Y C -0.949 174.662 175.900 -0.481 0.000 1.175 443 Y CA 1.765 59.496 58.100 -0.614 0.000 1.134 443 Y CB -2.246 36.117 38.460 -0.162 0.000 0.965 443 Y HN 0.072 nan 8.280 nan 0.000 0.498 444 P HA -0.260 nan 4.420 nan 0.000 0.213 444 P C 1.617 178.653 177.300 -0.440 0.000 1.176 444 P CA 2.877 65.704 63.100 -0.454 0.000 0.919 444 P CB -0.153 31.459 31.700 -0.146 0.000 0.791 445 K N -0.527 119.652 120.400 -0.369 0.000 2.059 445 K HA -0.208 4.113 4.320 0.002 0.000 0.212 445 K C 1.891 178.219 176.600 -0.452 0.000 1.050 445 K CA 1.553 57.629 56.287 -0.353 0.000 0.927 445 K CB -1.366 30.907 32.500 -0.379 0.000 0.714 445 K HN -0.032 nan 8.250 nan 0.000 0.447 446 L N 1.131 121.937 121.223 -0.694 0.000 2.046 446 L HA -0.089 4.253 4.340 0.002 0.000 0.208 446 L C 1.997 178.646 176.870 -0.370 0.000 1.077 446 L CA 2.071 56.557 54.840 -0.589 0.000 0.747 446 L CB -0.946 40.584 42.059 -0.882 0.000 0.896 446 L HN 0.225 nan 8.230 nan 0.000 0.432 447 K N -0.444 119.662 120.400 -0.489 0.000 2.218 447 K HA -0.155 4.166 4.320 0.002 0.000 0.205 447 K C 1.789 178.241 176.600 -0.247 0.000 1.046 447 K CA 1.796 57.833 56.287 -0.417 0.000 0.933 447 K CB -0.175 31.894 32.500 -0.718 0.000 0.728 447 K HN 0.669 nan 8.250 nan 0.000 0.454 448 S N -3.123 112.436 115.700 -0.234 0.000 2.554 448 S HA 0.203 4.675 4.470 0.002 0.000 0.227 448 S C 1.477 176.010 174.600 -0.112 0.000 1.050 448 S CA -0.079 58.032 58.200 -0.148 0.000 0.927 448 S CB 0.856 63.975 63.200 -0.134 0.000 0.859 448 S HN 0.240 nan 8.310 nan 0.000 0.494 449 G N 1.160 109.877 108.800 -0.138 0.000 3.605 449 G HA2 0.541 4.503 3.960 0.002 0.000 0.277 449 G HA3 0.541 4.503 3.960 0.002 0.000 0.277 449 G C 0.887 175.750 174.900 -0.061 0.000 1.093 449 G CA 0.032 45.076 45.100 -0.093 0.000 0.821 449 G HN 0.884 nan 8.290 nan 0.000 0.532 450 G N 0.245 109.020 108.800 -0.042 0.000 2.566 450 G HA2 -0.398 3.564 3.960 0.002 0.000 0.308 450 G HA3 -0.398 3.564 3.960 0.002 0.000 0.308 450 G C 0.699 175.665 174.900 0.110 0.000 1.317 450 G CA 0.734 45.855 45.100 0.036 0.000 0.930 450 G HN 0.502 nan 8.290 nan 0.000 0.547 451 Y N 1.464 121.803 120.300 0.064 0.000 2.301 451 Y HA 0.023 4.574 4.550 0.002 0.000 0.295 451 Y C 3.202 179.179 175.900 0.129 0.000 1.119 451 Y CA 2.026 60.212 58.100 0.144 0.000 1.162 451 Y CB -0.598 37.958 38.460 0.161 0.000 1.046 451 Y HN 0.757 nan 8.280 nan 0.000 0.538 452 Q N 0.383 120.146 119.800 -0.062 0.000 2.118 452 Q HA -0.250 4.091 4.340 0.002 0.000 0.211 452 Q C 1.902 177.840 176.000 -0.104 0.000 0.998 452 Q CA 2.136 57.866 55.803 -0.123 0.000 0.872 452 Q CB -0.997 27.731 28.738 -0.016 0.000 0.925 452 Q HN 0.413 nan 8.270 nan 0.000 0.414 453 A N 0.285 123.081 122.820 -0.041 0.000 2.276 453 A HA 0.266 4.588 4.320 0.002 0.000 0.212 453 A C 1.280 178.904 177.584 0.066 0.000 1.230 453 A CA 0.374 52.419 52.037 0.014 0.000 0.844 453 A CB 0.331 19.332 19.000 0.001 0.000 0.860 453 A HN 0.257 nan 8.150 nan 0.000 0.486 454 V N -1.665 118.258 119.914 0.014 0.000 3.392 454 V HA -0.001 4.120 4.120 0.002 0.000 0.285 454 V C 1.585 177.836 176.094 0.263 0.000 1.582 454 V CA 0.145 62.518 62.300 0.122 0.000 1.034 454 V CB -0.043 31.739 31.823 -0.068 0.000 0.846 454 V HN 0.422 nan 8.190 nan 0.000 0.431 455 K N 1.154 121.458 120.400 -0.160 0.000 1.981 455 K HA -0.207 4.114 4.320 0.002 0.000 0.228 455 K C 1.893 178.595 176.600 0.170 0.000 1.050 455 K CA 1.855 58.003 56.287 -0.232 0.000 1.001 455 K CB -0.334 32.011 32.500 -0.259 0.000 0.738 455 K HN 0.213 nan 8.250 nan 0.000 0.447 456 R N 0.241 120.828 120.500 0.146 0.000 2.417 456 R HA -0.162 4.179 4.340 0.002 0.000 0.220 456 R C 1.696 178.106 176.300 0.183 0.000 1.128 456 R CA 0.952 57.133 56.100 0.135 0.000 1.048 456 R CB -0.707 29.621 30.300 0.048 0.000 0.835 456 R HN 0.460 nan 8.270 nan 0.000 0.483 457 W N 1.133 122.536 121.300 0.172 0.000 2.409 457 W HA -0.085 4.576 4.660 0.002 0.000 0.299 457 W C 1.165 177.863 176.519 0.299 0.000 1.203 457 W CA 1.610 59.099 57.345 0.240 0.000 1.298 457 W CB -0.331 29.305 29.460 0.294 0.000 1.127 457 W HN -0.031 nan 8.180 nan 0.000 0.528 458 T N 0.438 115.335 114.554 0.571 0.000 3.688 458 T HA 0.275 4.627 4.350 0.002 0.000 0.307 458 T C -0.308 174.561 174.700 0.281 0.000 1.382 458 T CA -0.768 61.597 62.100 0.441 0.000 1.136 458 T CB -0.806 68.325 68.868 0.438 0.000 1.207 458 T HN 0.117 nan 8.240 nan 0.000 0.854 459 K N 1.023 121.559 120.400 0.226 0.000 2.213 459 K HA 0.631 4.952 4.320 0.002 0.000 0.270 459 K C 0.869 177.544 176.600 0.126 0.000 1.002 459 K CA -0.963 55.412 56.287 0.147 0.000 0.868 459 K CB 0.967 33.526 32.500 0.098 0.000 1.093 459 K HN 0.456 nan 8.250 nan 0.000 0.454 460 G N 0.784 109.646 108.800 0.104 0.000 2.182 460 G HA2 -0.185 3.776 3.960 0.002 0.000 0.248 460 G HA3 -0.185 3.776 3.960 0.002 0.000 0.248 460 G C -0.468 174.489 174.900 0.095 0.000 1.042 460 G CA 0.076 45.229 45.100 0.087 0.000 0.775 460 G HN 0.899 nan 8.290 nan 0.000 0.501 461 V N -0.978 118.998 119.914 0.103 0.000 2.971 461 V HA 0.620 4.742 4.120 0.002 0.000 0.281 461 V C -1.362 174.785 176.094 0.089 0.000 1.470 461 V CA -0.538 61.819 62.300 0.094 0.000 0.966 461 V CB 1.975 33.864 31.823 0.109 0.000 1.156 461 V HN 0.737 nan 8.190 nan 0.000 0.441 462 N N 5.115 123.866 118.700 0.083 0.000 2.420 462 N HA 0.280 5.021 4.740 0.002 0.000 0.249 462 N C 0.469 176.036 175.510 0.096 0.000 1.033 462 N CA -0.265 52.853 53.050 0.113 0.000 0.944 462 N CB 1.447 39.998 38.487 0.107 0.000 1.113 462 N HN 0.724 nan 8.380 nan 0.000 0.502 463 L N 4.048 125.325 121.223 0.090 0.000 2.046 463 L HA 0.054 4.395 4.340 0.002 0.000 0.208 463 L C 1.142 177.948 176.870 -0.107 0.000 1.077 463 L CA 1.698 56.459 54.840 -0.132 0.000 0.747 463 L CB -0.573 41.322 42.059 -0.272 0.000 0.896 463 L HN 0.575 nan 8.230 nan 0.000 0.432 464 F N -0.328 119.608 119.950 -0.023 0.000 2.722 464 F HA -0.071 4.458 4.527 0.003 0.000 0.298 464 F C 2.353 178.169 175.800 0.027 0.000 1.175 464 F CA 0.863 58.882 58.000 0.032 0.000 1.462 464 F CB -0.854 38.179 39.000 0.055 0.000 1.111 464 F HN 0.330 nan 8.300 nan 0.000 0.592 465 E N 0.125 120.421 120.200 0.159 0.000 2.152 465 E HA -0.114 4.238 4.350 0.002 0.000 0.192 465 E C 0.848 177.485 176.600 0.063 0.000 0.983 465 E CA 0.318 56.779 56.400 0.100 0.000 0.818 465 E CB 0.177 29.924 29.700 0.079 0.000 0.758 465 E HN 0.226 nan 8.360 nan 0.000 0.467 466 Q N 0.760 120.580 119.800 0.034 0.000 2.492 466 Q HA 0.020 4.362 4.340 0.002 0.000 0.238 466 Q C 0.705 176.716 176.000 0.019 0.000 1.045 466 Q CA 0.485 56.300 55.803 0.021 0.000 0.934 466 Q CB 0.790 29.530 28.738 0.003 0.000 1.276 466 Q HN 0.304 nan 8.270 nan 0.000 0.521 467 E N 0.128 120.342 120.200 0.023 0.000 2.065 467 E HA 0.181 4.533 4.350 0.002 0.000 0.191 467 E C 0.205 176.818 176.600 0.021 0.000 0.960 467 E CA 0.396 56.810 56.400 0.023 0.000 0.824 467 E CB 0.436 30.153 29.700 0.028 0.000 0.793 467 E HN 0.426 nan 8.360 nan 0.000 0.459 468 I N 1.522 122.107 120.570 0.024 0.000 2.530 468 I HA 0.349 4.521 4.170 0.002 0.000 0.297 468 I C -0.657 175.470 176.117 0.017 0.000 1.011 468 I CA -0.672 60.643 61.300 0.025 0.000 1.107 468 I CB 2.160 40.178 38.000 0.030 0.000 1.285 468 I HN -0.020 nan 8.210 nan 0.000 0.436 469 I N 6.353 126.935 120.570 0.019 0.000 2.418 469 I HA 0.363 4.535 4.170 0.002 0.000 0.287 469 I C -0.724 175.416 176.117 0.038 0.000 1.008 469 I CA -0.517 60.790 61.300 0.012 0.000 1.104 469 I CB 1.838 39.821 38.000 -0.027 0.000 1.264 469 I HN 0.286 nan 8.210 nan 0.000 0.438 470 L N 7.030 128.267 121.223 0.023 0.000 2.275 470 L HA 0.529 4.870 4.340 0.002 0.000 0.288 470 L C -0.688 176.240 176.870 0.097 0.000 1.046 470 L CA -0.716 54.153 54.840 0.048 0.000 0.805 470 L CB 1.758 43.825 42.059 0.013 0.000 1.193 470 L HN 0.285 nan 8.230 nan 0.000 0.426 471 V N 5.454 125.451 119.914 0.139 0.000 2.380 471 V HA 0.325 4.446 4.120 0.002 0.000 0.286 471 V C -2.187 174.006 176.094 0.165 0.000 1.015 471 V CA -1.607 60.816 62.300 0.206 0.000 0.834 471 V CB 1.854 33.823 31.823 0.243 0.000 1.009 471 V HN 0.580 nan 8.190 nan 0.000 0.428 472 P HA 0.424 nan 4.420 nan 0.000 0.274 472 P C -0.699 176.746 177.300 0.243 0.000 1.246 472 P CA -0.168 63.001 63.100 0.115 0.000 0.795 472 P CB 0.935 32.631 31.700 -0.006 0.000 1.006 473 I N 0.927 121.701 120.570 0.340 0.000 2.607 473 I HA 0.228 4.400 4.170 0.002 0.000 0.290 473 I C -0.416 176.020 176.117 0.531 0.000 1.129 473 I CA -0.474 61.073 61.300 0.412 0.000 1.042 473 I CB 1.968 40.149 38.000 0.302 0.000 1.242 473 I HN 0.394 nan 8.210 nan 0.000 0.421 474 H N 7.102 126.334 119.070 0.269 0.000 2.638 474 H HA 0.452 5.010 4.556 0.002 0.000 0.303 474 H C -0.863 174.435 175.328 -0.050 0.000 1.034 474 H CA -0.666 55.343 56.048 -0.065 0.000 1.225 474 H CB 1.070 30.738 29.762 -0.157 0.000 1.394 474 H HN 0.512 nan 8.280 nan 0.000 0.477 475 R N 3.185 123.510 120.500 -0.292 0.000 2.540 475 R HA 0.075 4.416 4.340 0.002 0.000 0.287 475 R C 1.358 177.376 176.300 -0.470 0.000 0.980 475 R CA -0.671 55.309 56.100 -0.200 0.000 0.966 475 R CB 2.122 32.405 30.300 -0.028 0.000 1.106 475 R HN 0.647 nan 8.270 nan 0.000 0.480 476 K N 1.073 121.270 120.400 -0.339 0.000 2.066 476 K HA -0.247 4.074 4.320 0.002 0.000 0.221 476 K C 1.194 177.536 176.600 -0.430 0.000 1.056 476 K CA 2.777 58.838 56.287 -0.377 0.000 0.950 476 K CB -0.248 32.171 32.500 -0.135 0.000 0.726 476 K HN 0.497 nan 8.250 nan 0.000 0.456 477 V N -2.117 117.653 119.914 -0.239 0.000 3.214 477 V HA 0.339 4.461 4.120 0.002 0.000 0.330 477 V C -0.471 175.423 176.094 -0.333 0.000 1.403 477 V CA -0.620 61.628 62.300 -0.088 0.000 1.143 477 V CB -0.413 31.512 31.823 0.171 0.000 1.098 477 V HN 0.397 nan 8.190 nan 0.000 0.463 478 H N -0.426 118.309 119.070 -0.559 0.000 2.768 478 H HA 0.612 5.169 4.556 0.002 0.000 0.371 478 H C -2.033 173.045 175.328 -0.417 0.000 1.151 478 H CA -1.610 54.158 56.048 -0.466 0.000 1.165 478 H CB 1.858 31.464 29.762 -0.261 0.000 1.722 478 H HN 0.415 nan 8.280 nan 0.000 0.543 479 W N 3.528 124.542 121.300 -0.477 0.000 2.361 479 W HA 0.566 5.227 4.660 0.002 0.000 0.314 479 W C -0.286 175.889 176.519 -0.573 0.000 1.041 479 W CA -0.467 56.657 57.345 -0.369 0.000 1.241 479 W CB 1.618 30.948 29.460 -0.216 0.000 1.279 479 W HN 0.398 nan 8.180 nan 0.000 0.436 480 S N 2.574 118.279 115.700 0.008 0.000 2.726 480 S HA 0.719 5.191 4.470 0.002 0.000 0.308 480 S C -1.608 173.054 174.600 0.103 0.000 1.115 480 S CA -0.678 57.518 58.200 -0.007 0.000 0.965 480 S CB 1.719 65.068 63.200 0.248 0.000 1.145 480 S HN 0.329 nan 8.310 nan 0.000 0.532 481 L N 1.642 122.904 121.223 0.066 0.000 2.516 481 L HA 0.650 4.992 4.340 0.002 0.000 0.267 481 L C -1.656 175.289 176.870 0.126 0.000 0.957 481 L CA -0.403 54.501 54.840 0.106 0.000 0.860 481 L CB 1.406 43.526 42.059 0.102 0.000 1.265 481 L HN 0.433 nan 8.230 nan 0.000 0.403 482 V N 5.655 125.671 119.914 0.170 0.000 2.398 482 V HA 0.568 4.689 4.120 0.002 0.000 0.286 482 V C -0.418 175.754 176.094 0.130 0.000 1.026 482 V CA -0.583 61.825 62.300 0.180 0.000 0.868 482 V CB 1.923 33.843 31.823 0.163 0.000 0.982 482 V HN 0.537 nan 8.190 nan 0.000 0.443 483 V N 6.901 126.884 119.914 0.114 0.000 2.347 483 V HA 0.431 4.553 4.120 0.002 0.000 0.280 483 V C -0.316 175.846 176.094 0.113 0.000 1.021 483 V CA -0.392 61.965 62.300 0.095 0.000 0.847 483 V CB 1.348 33.212 31.823 0.068 0.000 0.990 483 V HN 0.698 nan 8.190 nan 0.000 0.444 484 I N 3.523 124.158 120.570 0.109 0.000 2.316 484 I HA 0.261 4.432 4.170 0.002 0.000 0.286 484 I C 0.236 176.417 176.117 0.106 0.000 1.107 484 I CA -0.125 61.252 61.300 0.128 0.000 1.219 484 I CB 0.602 38.671 38.000 0.116 0.000 1.455 484 I HN 0.514 nan 8.210 nan 0.000 0.498 485 D N 4.888 125.352 120.400 0.106 0.000 2.398 485 D HA 0.064 4.705 4.640 0.002 0.000 0.250 485 D C 1.277 177.618 176.300 0.069 0.000 1.287 485 D CA 0.192 54.234 54.000 0.071 0.000 0.992 485 D CB 0.608 41.442 40.800 0.056 0.000 1.071 485 D HN 0.511 nan 8.370 nan 0.000 0.514 486 L N 3.604 124.864 121.223 0.061 0.000 2.079 486 L HA -0.222 4.120 4.340 0.002 0.000 0.210 486 L C 2.261 179.119 176.870 -0.019 0.000 1.081 486 L CA 1.244 56.118 54.840 0.057 0.000 0.752 486 L CB -0.038 42.038 42.059 0.028 0.000 0.896 486 L HN 0.466 nan 8.230 nan 0.000 0.433 487 R N 0.091 120.582 120.500 -0.014 0.000 2.109 487 R HA -0.211 4.131 4.340 0.002 0.000 0.227 487 R C 1.994 178.245 176.300 -0.082 0.000 1.132 487 R CA 1.821 57.900 56.100 -0.036 0.000 0.907 487 R CB -0.577 29.714 30.300 -0.014 0.000 0.825 487 R HN 0.264 nan 8.270 nan 0.000 0.432 488 K N 1.297 121.659 120.400 -0.064 0.000 2.585 488 K HA -0.069 4.253 4.320 0.002 0.000 0.194 488 K C -0.088 176.422 176.600 -0.151 0.000 1.037 488 K CA 0.545 56.782 56.287 -0.084 0.000 0.964 488 K CB -0.105 32.369 32.500 -0.043 0.000 0.787 488 K HN 0.216 nan 8.250 nan 0.000 0.488 489 K N -0.066 120.193 120.400 -0.234 0.000 3.239 489 K HA -0.201 4.120 4.320 0.002 0.000 0.270 489 K C -0.599 175.848 176.600 -0.255 0.000 1.049 489 K CA 0.628 56.598 56.287 -0.528 0.000 0.769 489 K CB -2.289 29.781 32.500 -0.717 0.000 1.305 489 K HN 0.578 nan 8.250 nan 0.000 0.469 490 C N -1.734 117.600 119.300 0.056 0.000 3.253 490 C HA 0.741 5.202 4.460 0.002 0.000 0.342 490 C C -2.014 173.129 174.990 0.255 0.000 1.306 490 C CA -1.333 57.827 59.018 0.237 0.000 1.207 490 C CB 1.061 28.875 27.740 0.124 0.000 1.479 490 C HN 0.277 nan 8.230 nan 0.000 0.469 491 L N 1.201 122.599 121.223 0.292 0.000 2.370 491 L HA 0.896 5.237 4.340 0.002 0.000 0.266 491 L C -0.491 176.537 176.870 0.263 0.000 1.002 491 L CA -0.645 54.343 54.840 0.246 0.000 0.818 491 L CB 1.146 43.341 42.059 0.225 0.000 1.325 491 L HN 0.693 nan 8.230 nan 0.000 0.418 492 K N 1.033 121.555 120.400 0.204 0.000 2.292 492 K HA 0.506 4.828 4.320 0.002 0.000 0.257 492 K C -1.548 175.137 176.600 0.143 0.000 0.940 492 K CA -0.439 55.949 56.287 0.168 0.000 0.811 492 K CB 1.673 34.239 32.500 0.109 0.000 1.120 492 K HN 0.546 nan 8.250 nan 0.000 0.428 493 Y N 4.014 124.313 120.300 -0.001 0.000 2.385 493 Y HA 0.421 4.972 4.550 0.002 0.000 0.341 493 Y C -1.455 174.430 175.900 -0.024 0.000 0.965 493 Y CA -1.176 56.926 58.100 0.004 0.000 1.180 493 Y CB 0.365 38.838 38.460 0.022 0.000 1.139 493 Y HN 0.412 nan 8.280 nan 0.000 0.502 494 L N 6.772 127.708 121.223 -0.479 0.000 2.280 494 L HA 0.387 4.728 4.340 0.002 0.000 0.287 494 L C -0.513 176.098 176.870 -0.432 0.000 1.023 494 L CA -0.275 54.323 54.840 -0.403 0.000 0.819 494 L CB 1.232 43.158 42.059 -0.221 0.000 1.212 494 L HN 0.562 nan 8.230 nan 0.000 0.420 495 D N 0.799 120.972 120.400 -0.378 0.000 2.629 495 D HA 0.186 4.827 4.640 0.002 0.000 0.250 495 D C 0.546 176.868 176.300 0.036 0.000 1.126 495 D CA -0.257 53.620 54.000 -0.205 0.000 0.852 495 D CB 2.071 42.735 40.800 -0.227 0.000 1.335 495 D HN 0.469 nan 8.370 nan 0.000 0.518 496 S N 2.899 118.608 115.700 0.015 0.000 2.671 496 S HA -0.017 4.454 4.470 0.002 0.000 0.220 496 S C 1.165 175.640 174.600 -0.208 0.000 0.951 496 S CA -0.101 58.014 58.200 -0.142 0.000 0.932 496 S CB -0.034 62.823 63.200 -0.571 0.000 0.777 496 S HN 0.448 nan 8.310 nan 0.000 0.508 497 M N 0.570 120.153 119.600 -0.028 0.000 2.306 497 M HA 0.431 4.912 4.480 0.002 0.000 0.292 497 M C 1.324 177.588 176.300 -0.059 0.000 1.018 497 M CA 0.513 55.759 55.300 -0.090 0.000 1.007 497 M CB 0.163 32.646 32.600 -0.195 0.000 1.510 497 M HN 0.460 nan 8.290 nan 0.000 0.537 498 G N 0.204 108.995 108.800 -0.014 0.000 2.383 498 G HA2 -0.341 3.621 3.960 0.002 0.000 0.229 498 G HA3 -0.341 3.621 3.960 0.002 0.000 0.229 498 G C 0.330 175.249 174.900 0.031 0.000 1.089 498 G CA 0.368 45.467 45.100 -0.002 0.000 0.640 498 G HN 0.571 nan 8.290 nan 0.000 0.510 499 Q N 1.353 121.179 119.800 0.043 0.000 2.431 499 Q HA 0.259 4.600 4.340 0.002 0.000 0.349 499 Q C 0.584 176.680 176.000 0.160 0.000 1.119 499 Q CA 1.068 56.918 55.803 0.077 0.000 1.065 499 Q CB 0.294 29.092 28.738 0.100 0.000 1.149 499 Q HN 0.578 nan 8.270 nan 0.000 0.403 500 K N 1.192 121.642 120.400 0.082 0.000 2.109 500 K HA 0.602 4.923 4.320 0.002 0.000 0.243 500 K C -0.560 176.020 176.600 -0.033 0.000 1.006 500 K CA 0.093 56.410 56.287 0.050 0.000 0.917 500 K CB 1.254 33.668 32.500 -0.143 0.000 1.081 500 K HN 0.658 nan 8.250 nan 0.000 0.468 501 G N 1.195 109.858 108.800 -0.228 0.000 3.846 501 G HA2 0.158 4.119 3.960 0.002 0.000 0.281 501 G HA3 0.158 4.119 3.960 0.002 0.000 0.281 501 G C -0.598 174.123 174.900 -0.298 0.000 1.384 501 G CA -0.278 44.495 45.100 -0.544 0.000 0.641 501 G HN 0.821 nan 8.290 nan 0.000 0.458 502 H N 0.246 119.258 119.070 -0.097 0.000 2.355 502 H HA 0.114 4.672 4.556 0.002 0.000 0.303 502 H C 2.620 177.909 175.328 -0.066 0.000 1.061 502 H CA 0.440 56.487 56.048 -0.003 0.000 1.368 502 H CB 0.658 30.459 29.762 0.066 0.000 1.412 502 H HN 0.318 nan 8.280 nan 0.000 0.523 503 R N 0.869 121.406 120.500 0.063 0.000 2.193 503 R HA -0.112 4.229 4.340 0.002 0.000 0.229 503 R C 1.629 177.899 176.300 -0.051 0.000 1.110 503 R CA 0.577 56.679 56.100 0.004 0.000 0.988 503 R CB 0.050 30.357 30.300 0.012 0.000 0.871 503 R HN 0.309 nan 8.270 nan 0.000 0.458 504 I N 0.032 120.527 120.570 -0.124 0.000 2.163 504 I HA -0.293 3.879 4.170 0.002 0.000 0.240 504 I C 2.446 178.420 176.117 -0.238 0.000 1.081 504 I CA 0.995 62.170 61.300 -0.209 0.000 1.353 504 I CB -1.364 36.394 38.000 -0.404 0.000 1.054 504 I HN 0.247 nan 8.210 nan 0.000 0.407 505 C N 0.815 119.988 119.300 -0.212 0.000 2.436 505 C HA -0.183 4.279 4.460 0.002 0.000 0.277 505 C C 2.829 177.627 174.990 -0.321 0.000 1.241 505 C CA 1.037 59.922 59.018 -0.221 0.000 1.721 505 C CB -1.180 26.453 27.740 -0.178 0.000 2.043 505 C HN 0.595 nan 8.230 nan 0.000 0.472 506 E N 0.948 120.905 120.200 -0.405 0.000 2.136 506 E HA -0.271 4.081 4.350 0.002 0.000 0.202 506 E C 1.865 178.375 176.600 -0.150 0.000 1.019 506 E CA 1.834 58.050 56.400 -0.307 0.000 0.819 506 E CB -0.280 29.320 29.700 -0.166 0.000 0.739 506 E HN 0.679 nan 8.360 nan 0.000 0.458 507 I N 0.466 120.978 120.570 -0.096 0.000 2.233 507 I HA -0.237 3.934 4.170 0.002 0.000 0.243 507 I C 2.625 178.738 176.117 -0.005 0.000 1.093 507 I CA 0.680 61.967 61.300 -0.021 0.000 1.380 507 I CB -0.215 37.818 38.000 0.056 0.000 1.067 507 I HN 0.250 nan 8.210 nan 0.000 0.413 508 L N 0.113 121.305 121.223 -0.051 0.000 2.012 508 L HA -0.275 4.066 4.340 0.002 0.000 0.210 508 L C 2.634 179.537 176.870 0.056 0.000 1.073 508 L CA 1.302 56.150 54.840 0.012 0.000 0.748 508 L CB -0.418 41.610 42.059 -0.050 0.000 0.891 508 L HN 0.278 nan 8.230 nan 0.000 0.431 509 L N -0.032 121.156 121.223 -0.060 0.000 1.990 509 L HA -0.296 4.046 4.340 0.002 0.000 0.213 509 L C 2.526 179.318 176.870 -0.131 0.000 1.072 509 L CA 1.843 56.598 54.840 -0.141 0.000 0.755 509 L CB -0.579 41.380 42.059 -0.166 0.000 0.889 509 L HN 0.251 nan 8.230 nan 0.000 0.432 510 Q N -1.905 117.852 119.800 -0.071 0.000 2.515 510 Q HA -0.272 4.070 4.340 0.002 0.000 0.215 510 Q C 1.730 177.731 176.000 0.002 0.000 0.983 510 Q CA 1.603 57.378 55.803 -0.046 0.000 0.905 510 Q CB -0.546 28.183 28.738 -0.014 0.000 0.961 510 Q HN 0.725 nan 8.270 nan 0.000 0.503 511 Y N -0.883 119.366 120.300 -0.085 0.000 2.262 511 Y HA 0.030 4.581 4.550 0.002 0.000 0.295 511 Y C 1.350 177.156 175.900 -0.156 0.000 1.121 511 Y CA 1.069 59.133 58.100 -0.060 0.000 1.144 511 Y CB -0.262 38.246 38.460 0.080 0.000 1.043 511 Y HN 0.100 nan 8.280 nan 0.000 0.528 512 L N 0.461 121.500 121.223 -0.307 0.000 1.955 512 L HA -0.284 4.058 4.340 0.002 0.000 0.213 512 L C 2.661 179.375 176.870 -0.260 0.000 1.072 512 L CA 2.036 56.655 54.840 -0.367 0.000 0.755 512 L CB -1.236 40.592 42.059 -0.384 0.000 0.888 512 L HN 0.245 nan 8.230 nan 0.000 0.432 513 Q N 0.514 120.151 119.800 -0.273 0.000 2.182 513 Q HA -0.298 4.044 4.340 0.002 0.000 0.213 513 Q C 1.510 177.370 176.000 -0.233 0.000 1.000 513 Q CA 2.537 58.205 55.803 -0.225 0.000 0.889 513 Q CB -0.338 28.285 28.738 -0.191 0.000 0.932 513 Q HN 0.485 nan 8.270 nan 0.000 0.415 514 D N -0.673 119.530 120.400 -0.327 0.000 2.271 514 D HA -0.039 4.603 4.640 0.002 0.000 0.206 514 D C 1.311 177.173 176.300 -0.731 0.000 0.967 514 D CA 0.552 54.306 54.000 -0.411 0.000 0.867 514 D CB -0.132 40.461 40.800 -0.346 0.000 0.960 514 D HN 0.313 nan 8.370 nan 0.000 0.509 515 E N 0.179 119.850 120.200 -0.881 0.000 2.472 515 E HA -0.052 4.299 4.350 0.002 0.000 0.200 515 E C 1.354 177.800 176.600 -0.257 0.000 1.046 515 E CA 0.210 56.162 56.400 -0.748 0.000 0.871 515 E CB 0.372 29.601 29.700 -0.785 0.000 0.806 515 E HN 0.101 nan 8.360 nan 0.000 0.533 516 S N -0.292 115.234 115.700 -0.290 0.000 3.036 516 S HA 0.061 4.533 4.470 0.002 0.000 0.194 516 S C 1.521 175.989 174.600 -0.219 0.000 0.797 516 S CA -0.086 57.903 58.200 -0.353 0.000 0.822 516 S CB 0.003 62.886 63.200 -0.529 0.000 0.810 516 S HN 0.013 nan 8.310 nan 0.000 0.629 517 K N 0.736 121.028 120.400 -0.180 0.000 2.642 517 K HA -0.031 4.290 4.320 0.002 0.000 0.194 517 K C 0.356 176.924 176.600 -0.052 0.000 1.039 517 K CA 1.174 57.399 56.287 -0.103 0.000 0.947 517 K CB -0.190 32.262 32.500 -0.079 0.000 0.784 517 K HN 0.398 nan 8.250 nan 0.000 0.491 518 T N -1.368 113.162 114.554 -0.040 0.000 2.980 518 T HA 0.082 4.434 4.350 0.002 0.000 0.252 518 T C 0.934 175.689 174.700 0.092 0.000 0.962 518 T CA -0.004 62.133 62.100 0.061 0.000 0.932 518 T CB 0.476 69.451 68.868 0.178 0.000 1.188 518 T HN 0.043 nan 8.240 nan 0.000 0.500 519 K N 1.867 122.301 120.400 0.057 0.000 2.440 519 K HA 0.241 4.563 4.320 0.002 0.000 0.206 519 K C 1.080 177.685 176.600 0.009 0.000 1.025 519 K CA -0.064 56.271 56.287 0.079 0.000 1.135 519 K CB 0.288 32.870 32.500 0.136 0.000 0.856 519 K HN 0.258 nan 8.250 nan 0.000 0.502 520 R N -2.092 118.390 120.500 -0.031 0.000 2.393 520 R HA 0.045 4.386 4.340 0.002 0.000 0.197 520 R C 0.127 176.393 176.300 -0.057 0.000 0.593 520 R CA 0.342 56.410 56.100 -0.054 0.000 0.811 520 R CB -1.138 29.098 30.300 -0.107 0.000 1.409 520 R HN 0.018 nan 8.270 nan 0.000 0.507 521 N N 0.790 119.465 118.700 -0.042 0.000 2.877 521 N HA -0.203 4.538 4.740 0.002 0.000 0.232 521 N C -0.960 174.520 175.510 -0.051 0.000 0.895 521 N CA 1.873 54.903 53.050 -0.034 0.000 1.077 521 N CB -1.070 37.407 38.487 -0.017 0.000 1.054 521 N HN 0.487 nan 8.380 nan 0.000 0.619 522 S N 1.000 116.653 115.700 -0.078 0.000 2.455 522 S HA 0.131 4.603 4.470 0.002 0.000 0.278 522 S C 0.299 174.838 174.600 -0.101 0.000 1.216 522 S CA -0.313 57.838 58.200 -0.082 0.000 1.055 522 S CB 1.128 64.269 63.200 -0.100 0.000 0.939 522 S HN 0.376 nan 8.310 nan 0.000 0.494 523 D N 1.396 121.758 120.400 -0.062 0.000 2.111 523 D HA 0.316 4.957 4.640 0.002 0.000 0.247 523 D C -0.498 175.773 176.300 -0.048 0.000 1.266 523 D CA 0.280 54.247 54.000 -0.054 0.000 0.959 523 D CB 0.314 41.101 40.800 -0.021 0.000 1.258 523 D HN 0.271 nan 8.370 nan 0.000 0.534 524 L N 0.846 122.066 121.223 -0.005 0.000 2.562 524 L HA 0.300 4.641 4.340 0.002 0.000 0.266 524 L C -1.507 175.439 176.870 0.128 0.000 0.949 524 L CA -0.626 54.261 54.840 0.078 0.000 0.879 524 L CB 1.563 43.626 42.059 0.006 0.000 1.278 524 L HN 0.352 nan 8.230 nan 0.000 0.404 525 N N 3.681 122.511 118.700 0.216 0.000 2.430 525 N HA 0.290 5.031 4.740 0.002 0.000 0.265 525 N C 0.671 176.395 175.510 0.356 0.000 1.100 525 N CA -0.080 53.090 53.050 0.199 0.000 0.961 525 N CB 0.841 39.414 38.487 0.142 0.000 1.075 525 N HN 0.691 nan 8.380 nan 0.000 0.478 526 L N 2.860 124.228 121.223 0.242 0.000 2.395 526 L HA -0.037 4.304 4.340 0.002 0.000 0.218 526 L C 1.481 178.525 176.870 0.290 0.000 1.130 526 L CA 0.264 55.271 54.840 0.278 0.000 0.826 526 L CB -0.264 41.870 42.059 0.125 0.000 0.941 526 L HN 0.548 nan 8.230 nan 0.000 0.451 527 L N 0.031 121.370 121.223 0.193 0.000 1.994 527 L HA -0.200 4.141 4.340 0.002 0.000 0.208 527 L C 2.359 179.293 176.870 0.105 0.000 1.071 527 L CA 1.683 56.597 54.840 0.123 0.000 0.745 527 L CB -0.593 41.509 42.059 0.072 0.000 0.892 527 L HN 0.209 nan 8.230 nan 0.000 0.431 528 E N -1.616 118.626 120.200 0.071 0.000 2.510 528 E HA -0.163 4.188 4.350 0.002 0.000 0.202 528 E C -0.326 176.152 176.600 -0.203 0.000 1.072 528 E CA 0.337 56.681 56.400 -0.094 0.000 0.883 528 E CB -0.100 29.486 29.700 -0.190 0.000 0.818 528 E HN 0.385 nan 8.360 nan 0.000 0.548 529 W N 0.097 121.426 121.300 0.047 0.000 2.551 529 W HA 0.384 5.045 4.660 0.002 0.000 0.330 529 W C 0.273 176.838 176.519 0.076 0.000 1.063 529 W CA -0.398 56.987 57.345 0.067 0.000 1.222 529 W CB 1.781 31.293 29.460 0.086 0.000 1.349 529 W HN -0.369 nan 8.180 nan 0.000 0.536 530 T N 2.400 117.154 114.554 0.333 0.000 2.864 530 T HA 0.442 4.794 4.350 0.002 0.000 0.299 530 T C -1.245 173.627 174.700 0.287 0.000 1.166 530 T CA -0.647 61.576 62.100 0.205 0.000 1.007 530 T CB 1.242 70.136 68.868 0.044 0.000 1.219 530 T HN 0.526 nan 8.240 nan 0.000 0.506 531 H N 0.994 120.164 119.070 0.167 0.000 3.046 531 H HA 0.605 5.163 4.556 0.002 0.000 0.361 531 H C -1.678 173.807 175.328 0.262 0.000 1.235 531 H CA -0.805 55.366 56.048 0.204 0.000 1.146 531 H CB 1.824 31.681 29.762 0.159 0.000 1.859 531 H HN 0.820 nan 8.280 nan 0.000 0.548 532 H N 0.411 119.573 119.070 0.154 0.000 3.060 532 H HA 0.339 4.896 4.556 0.002 0.000 0.330 532 H C -1.752 173.718 175.328 0.236 0.000 1.305 532 H CA -0.541 55.585 56.048 0.129 0.000 1.209 532 H CB 1.394 31.171 29.762 0.025 0.000 1.913 532 H HN 0.537 nan 8.280 nan 0.000 0.534 533 S N 3.276 118.996 115.700 0.033 0.000 2.523 533 S HA 0.259 4.731 4.470 0.002 0.000 0.275 533 S C 0.749 175.162 174.600 -0.313 0.000 1.281 533 S CA -0.783 57.414 58.200 -0.005 0.000 1.050 533 S CB 0.215 63.527 63.200 0.186 0.000 0.937 533 S HN 0.405 nan 8.310 nan 0.000 0.492 534 M N 4.308 123.717 119.600 -0.319 0.000 2.266 534 M HA 0.144 4.625 4.480 0.002 0.000 0.340 534 M C 0.415 176.646 176.300 -0.116 0.000 1.486 534 M CA -0.004 55.134 55.300 -0.269 0.000 1.209 534 M CB -0.226 32.211 32.600 -0.271 0.000 1.714 534 M HN 0.452 nan 8.290 nan 0.000 0.459 535 K N 4.713 125.102 120.400 -0.017 0.000 2.494 535 K HA 0.011 4.332 4.320 0.002 0.000 0.273 535 K C -1.361 175.264 176.600 0.043 0.000 0.970 535 K CA -0.838 55.499 56.287 0.084 0.000 0.963 535 K CB 0.123 32.792 32.500 0.283 0.000 0.913 535 K HN 0.395 nan 8.250 nan 0.000 0.502 536 P HA -0.207 nan 4.420 nan 0.000 0.219 536 P C 0.982 178.320 177.300 0.063 0.000 1.146 536 P CA 1.626 64.757 63.100 0.051 0.000 0.808 536 P CB -0.112 31.620 31.700 0.053 0.000 0.779 537 H N -0.646 118.418 119.070 -0.011 0.000 2.548 537 H HA 0.183 4.740 4.556 0.002 0.000 0.268 537 H C 1.426 176.745 175.328 -0.016 0.000 0.975 537 H CA 0.446 56.489 56.048 -0.008 0.000 1.195 537 H CB -0.383 29.378 29.762 -0.001 0.000 1.397 537 H HN 0.181 nan 8.280 nan 0.000 0.572 538 E N 1.290 121.128 120.200 -0.604 0.000 2.021 538 E HA 0.093 4.445 4.350 0.002 0.000 0.191 538 E C 1.213 177.651 176.600 -0.271 0.000 0.971 538 E CA 0.709 56.808 56.400 -0.501 0.000 0.825 538 E CB 0.318 29.790 29.700 -0.381 0.000 0.788 538 E HN 0.520 nan 8.360 nan 0.000 0.460 539 I N 0.181 120.613 120.570 -0.231 0.000 2.834 539 I HA 0.323 4.494 4.170 0.002 0.000 0.305 539 I C -2.366 173.707 176.117 -0.073 0.000 1.008 539 I CA -2.481 58.683 61.300 -0.226 0.000 1.273 539 I CB 0.718 38.499 38.000 -0.364 0.000 1.432 539 I HN -0.149 nan 8.210 nan 0.000 0.557 540 P HA 0.130 nan 4.420 nan 0.000 0.271 540 P C -1.268 176.234 177.300 0.335 0.000 1.216 540 P CA -0.038 63.181 63.100 0.199 0.000 0.776 540 P CB 1.024 32.881 31.700 0.261 0.000 0.881 541 Q N 1.092 120.991 119.800 0.164 0.000 2.241 541 Q HA 0.257 4.599 4.340 0.002 0.000 0.262 541 Q C 0.364 176.216 176.000 -0.247 0.000 1.014 541 Q CA -0.653 55.102 55.803 -0.079 0.000 0.885 541 Q CB 1.757 30.460 28.738 -0.059 0.000 1.311 541 Q HN 0.537 nan 8.270 nan 0.000 0.461 542 Q N -0.068 119.341 119.800 -0.651 0.000 2.221 542 Q HA 0.491 4.832 4.340 0.002 0.000 0.242 542 Q C -0.338 175.570 176.000 -0.154 0.000 0.940 542 Q CA -0.468 55.022 55.803 -0.520 0.000 0.896 542 Q CB 0.849 29.107 28.738 -0.799 0.000 1.226 542 Q HN 0.551 nan 8.270 nan 0.000 0.463 543 L N 1.834 123.050 121.223 -0.011 0.000 3.141 543 L HA 0.371 4.712 4.340 0.002 0.000 0.267 543 L C -0.345 176.548 176.870 0.038 0.000 1.281 543 L CA -0.272 54.577 54.840 0.015 0.000 1.037 543 L CB -0.803 41.285 42.059 0.049 0.000 1.407 543 L HN 0.844 nan 8.230 nan 0.000 0.566 544 N N -1.960 116.753 118.700 0.022 0.000 3.378 544 N HA 0.247 4.988 4.740 0.002 0.000 0.294 544 N C -0.151 175.372 175.510 0.021 0.000 1.544 544 N CA -0.580 52.507 53.050 0.061 0.000 0.872 544 N CB 1.607 40.184 38.487 0.150 0.000 1.670 544 N HN -0.138 nan 8.380 nan 0.000 0.551 545 G N -0.881 107.963 108.800 0.073 0.000 4.222 545 G HA2 0.407 4.368 3.960 0.002 0.000 0.301 545 G HA3 0.407 4.368 3.960 0.002 0.000 0.301 545 G C -0.286 174.677 174.900 0.106 0.000 1.171 545 G CA -0.169 44.959 45.100 0.047 0.000 0.937 545 G HN 0.465 nan 8.290 nan 0.000 0.557 546 S N -0.567 115.183 115.700 0.083 0.000 3.019 546 S HA 0.074 4.545 4.470 0.002 0.000 0.258 546 S C 1.131 175.720 174.600 -0.019 0.000 1.082 546 S CA -0.121 58.148 58.200 0.115 0.000 0.836 546 S CB 0.257 63.706 63.200 0.414 0.000 0.834 546 S HN 0.164 nan 8.310 nan 0.000 0.457 547 D N 2.819 123.259 120.400 0.067 0.000 2.392 547 D HA 0.002 4.643 4.640 0.002 0.000 0.228 547 D C 1.844 178.216 176.300 0.120 0.000 1.003 547 D CA 0.712 54.776 54.000 0.106 0.000 0.917 547 D CB -0.146 40.776 40.800 0.203 0.000 0.890 547 D HN 0.472 nan 8.370 nan 0.000 0.532 548 S N -0.225 115.473 115.700 -0.004 0.000 2.462 548 S HA -0.124 4.348 4.470 0.002 0.000 0.243 548 S C 2.044 176.684 174.600 0.066 0.000 1.003 548 S CA 1.399 59.605 58.200 0.010 0.000 0.970 548 S CB -0.397 62.827 63.200 0.040 0.000 0.762 548 S HN 0.251 nan 8.310 nan 0.000 0.510 549 G N 1.903 110.765 108.800 0.102 0.000 2.414 549 G HA2 -0.108 3.853 3.960 0.002 0.000 0.215 549 G HA3 -0.108 3.853 3.960 0.002 0.000 0.215 549 G C 1.532 176.313 174.900 -0.199 0.000 1.188 549 G CA 1.148 46.272 45.100 0.041 0.000 0.783 549 G HN 0.438 nan 8.290 nan 0.000 0.537 550 M N 0.110 119.598 119.600 -0.187 0.000 2.065 550 M HA 0.053 4.535 4.480 0.002 0.000 0.259 550 M C 2.428 178.430 176.300 -0.496 0.000 1.069 550 M CA 0.931 56.006 55.300 -0.375 0.000 1.110 550 M CB -1.573 30.800 32.600 -0.378 0.000 1.328 550 M HN 0.206 nan 8.290 nan 0.000 0.405 551 F N 0.882 120.517 119.950 -0.524 0.000 2.257 551 F HA -0.261 4.267 4.527 0.002 0.000 0.302 551 F C 2.455 177.659 175.800 -0.994 0.000 1.056 551 F CA 1.589 59.154 58.000 -0.726 0.000 1.353 551 F CB -0.764 37.885 39.000 -0.586 0.000 1.064 551 F HN 0.227 nan 8.300 nan 0.000 0.520 552 T N -2.130 112.148 114.554 -0.460 0.000 3.009 552 T HA -0.080 4.271 4.350 0.002 0.000 0.258 552 T C 2.055 176.610 174.700 -0.241 0.000 1.063 552 T CA 1.092 62.979 62.100 -0.355 0.000 1.139 552 T CB -0.390 68.332 68.868 -0.244 0.000 0.890 552 T HN 0.303 nan 8.240 nan 0.000 0.471 553 C N 1.440 120.539 119.300 -0.336 0.000 2.518 553 C HA 0.101 4.562 4.460 0.002 0.000 0.279 553 C C 2.655 177.529 174.990 -0.194 0.000 1.279 553 C CA 0.220 59.072 59.018 -0.278 0.000 1.703 553 C CB -0.510 26.864 27.740 -0.611 0.000 2.072 553 C HN 0.369 nan 8.230 nan 0.000 0.487 554 K N 0.479 120.623 120.400 -0.427 0.000 2.280 554 K HA -0.072 4.249 4.320 0.002 0.000 0.202 554 K C 1.568 178.184 176.600 0.028 0.000 1.047 554 K CA 1.273 57.313 56.287 -0.411 0.000 0.942 554 K CB -0.610 31.159 32.500 -1.218 0.000 0.739 554 K HN 0.715 nan 8.250 nan 0.000 0.457 555 Y N 0.028 120.294 120.300 -0.056 0.000 2.352 555 Y HA -0.200 4.351 4.550 0.002 0.000 0.292 555 Y C 2.239 178.158 175.900 0.032 0.000 1.136 555 Y CA 0.319 58.430 58.100 0.019 0.000 1.227 555 Y CB 0.153 38.614 38.460 0.002 0.000 0.991 555 Y HN 0.094 nan 8.280 nan 0.000 0.545 556 A N -0.169 122.770 122.820 0.198 0.000 1.911 556 A HA -0.165 4.157 4.320 0.002 0.000 0.212 556 A C 1.679 179.366 177.584 0.171 0.000 1.189 556 A CA 1.342 53.468 52.037 0.149 0.000 0.639 556 A CB -0.619 18.448 19.000 0.111 0.000 0.839 556 A HN 0.382 nan 8.150 nan 0.000 0.449 557 D N -1.690 118.859 120.400 0.248 0.000 2.228 557 D HA -0.197 4.444 4.640 0.002 0.000 0.203 557 D C 1.336 177.848 176.300 0.353 0.000 0.988 557 D CA 1.657 55.832 54.000 0.291 0.000 0.864 557 D CB -0.130 40.919 40.800 0.415 0.000 0.928 557 D HN 0.490 nan 8.370 nan 0.000 0.469 558 Y N -0.270 120.074 120.300 0.073 0.000 2.265 558 Y HA 0.199 4.750 4.550 0.002 0.000 0.290 558 Y C 2.337 178.229 175.900 -0.013 0.000 1.137 558 Y CA -0.322 57.798 58.100 0.033 0.000 1.147 558 Y CB -0.760 37.740 38.460 0.066 0.000 1.104 558 Y HN -0.096 nan 8.280 nan 0.000 0.514 559 I N 0.658 121.336 120.570 0.181 0.000 2.300 559 I HA -0.354 3.817 4.170 0.002 0.000 0.252 559 I C 2.367 178.511 176.117 0.046 0.000 1.119 559 I CA 2.200 63.544 61.300 0.073 0.000 1.384 559 I CB -1.392 36.635 38.000 0.046 0.000 1.062 559 I HN 0.304 nan 8.210 nan 0.000 0.426 560 S N 1.172 116.893 115.700 0.035 0.000 2.355 560 S HA -0.158 4.313 4.470 0.002 0.000 0.222 560 S C 1.868 176.429 174.600 -0.064 0.000 1.031 560 S CA 0.667 58.855 58.200 -0.020 0.000 0.993 560 S CB -0.543 62.622 63.200 -0.058 0.000 0.859 560 S HN 0.452 nan 8.310 nan 0.000 0.453 561 R N 1.219 121.634 120.500 -0.142 0.000 2.346 561 R HA 0.114 4.456 4.340 0.002 0.000 0.225 561 R C -0.361 175.949 176.300 0.018 0.000 0.987 561 R CA 0.503 56.486 56.100 -0.195 0.000 1.106 561 R CB -0.400 29.674 30.300 -0.376 0.000 1.090 561 R HN 0.282 nan 8.270 nan 0.000 0.502 562 D N 0.447 120.865 120.400 0.029 0.000 3.070 562 D HA -0.188 4.453 4.640 0.002 0.000 0.220 562 D C -0.571 175.741 176.300 0.019 0.000 1.176 562 D CA 1.450 55.473 54.000 0.037 0.000 0.924 562 D CB -0.612 40.222 40.800 0.058 0.000 1.124 562 D HN 0.322 nan 8.370 nan 0.000 0.411 563 K N 0.179 120.578 120.400 -0.001 0.000 2.118 563 K HA 0.465 4.786 4.320 0.002 0.000 0.267 563 K C -2.473 174.144 176.600 0.028 0.000 0.991 563 K CA -1.571 54.697 56.287 -0.031 0.000 0.916 563 K CB 0.940 33.340 32.500 -0.167 0.000 1.041 563 K HN -0.111 nan 8.250 nan 0.000 0.455 564 P HA 0.075 nan 4.420 nan 0.000 0.276 564 P C -0.577 176.768 177.300 0.075 0.000 1.235 564 P CA -0.327 62.783 63.100 0.016 0.000 0.772 564 P CB 0.370 32.064 31.700 -0.010 0.000 0.871 565 I N 3.321 123.843 120.570 -0.079 0.000 2.574 565 I HA 0.006 4.177 4.170 0.002 0.000 0.291 565 I C 1.405 177.338 176.117 -0.307 0.000 1.131 565 I CA 0.779 61.865 61.300 -0.356 0.000 1.352 565 I CB -1.117 36.497 38.000 -0.643 0.000 1.431 565 I HN 0.429 nan 8.210 nan 0.000 0.543 566 T N 2.200 116.675 114.554 -0.131 0.000 3.044 566 T HA 0.148 4.500 4.350 0.002 0.000 0.260 566 T C 0.463 175.202 174.700 0.065 0.000 1.019 566 T CA -0.374 61.722 62.100 -0.007 0.000 0.921 566 T CB -0.152 68.781 68.868 0.108 0.000 1.053 566 T HN 0.249 nan 8.240 nan 0.000 0.533 567 F N 3.002 123.013 119.950 0.102 0.000 2.375 567 F HA 0.778 5.306 4.527 0.002 0.000 0.313 567 F C 0.259 176.089 175.800 0.049 0.000 1.176 567 F CA -0.969 57.089 58.000 0.096 0.000 1.142 567 F CB 0.047 39.049 39.000 0.004 0.000 1.275 567 F HN 0.210 nan 8.300 nan 0.000 0.544 568 T N -2.353 112.512 114.554 0.520 0.000 2.626 568 T HA 0.260 4.611 4.350 0.002 0.000 0.299 568 T C 0.414 175.272 174.700 0.264 0.000 1.181 568 T CA -0.347 61.962 62.100 0.348 0.000 1.053 568 T CB 1.207 70.186 68.868 0.185 0.000 1.566 568 T HN 0.606 nan 8.240 nan 0.000 0.486 569 Q N 0.868 120.800 119.800 0.220 0.000 1.993 569 Q HA -0.097 4.244 4.340 0.002 0.000 0.202 569 Q C 1.666 177.802 176.000 0.225 0.000 0.984 569 Q CA 2.360 58.289 55.803 0.210 0.000 0.837 569 Q CB -0.950 27.895 28.738 0.179 0.000 0.902 569 Q HN 0.928 nan 8.270 nan 0.000 0.423 570 H N -1.354 117.785 119.070 0.115 0.000 3.543 570 H HA 0.040 4.598 4.556 0.002 0.000 0.270 570 H C 0.215 175.573 175.328 0.050 0.000 1.056 570 H CA 0.294 56.386 56.048 0.075 0.000 1.232 570 H CB 0.019 29.819 29.762 0.064 0.000 1.294 570 H HN 0.374 nan 8.280 nan 0.000 0.729 571 Q N -0.923 119.014 119.800 0.229 0.000 2.106 571 Q HA 0.036 4.377 4.340 0.002 0.000 0.230 571 Q C 1.633 177.690 176.000 0.096 0.000 0.720 571 Q CA -0.031 55.818 55.803 0.077 0.000 0.899 571 Q CB 0.009 28.837 28.738 0.149 0.000 1.232 571 Q HN 0.251 nan 8.270 nan 0.000 0.461 572 M N 2.129 121.869 119.600 0.233 0.000 2.089 572 M HA -0.127 4.355 4.480 0.002 0.000 0.257 572 M C -1.263 175.086 176.300 0.082 0.000 1.071 572 M CA 2.139 57.558 55.300 0.198 0.000 1.096 572 M CB -0.767 31.825 32.600 -0.014 0.000 1.330 572 M HN 0.002 nan 8.290 nan 0.000 0.403 573 P HA -0.228 nan 4.420 nan 0.000 0.217 573 P C 1.830 179.097 177.300 -0.055 0.000 1.162 573 P CA 1.478 64.547 63.100 -0.052 0.000 0.901 573 P CB -0.259 31.403 31.700 -0.063 0.000 0.793 574 L N -2.136 119.030 121.223 -0.095 0.000 1.956 574 L HA -0.236 4.105 4.340 0.002 0.000 0.216 574 L C 2.301 179.088 176.870 -0.137 0.000 1.073 574 L CA 1.777 56.522 54.840 -0.159 0.000 0.762 574 L CB -0.868 41.023 42.059 -0.280 0.000 0.889 574 L HN -0.131 nan 8.230 nan 0.000 0.433 575 F N 0.302 120.161 119.950 -0.152 0.000 2.135 575 F HA -0.365 4.163 4.527 0.002 0.000 0.300 575 F C 2.701 178.402 175.800 -0.166 0.000 1.074 575 F CA 1.931 59.814 58.000 -0.195 0.000 1.262 575 F CB -0.621 38.183 39.000 -0.327 0.000 1.013 575 F HN 0.086 nan 8.300 nan 0.000 0.489 576 R N 0.078 120.604 120.500 0.044 0.000 2.070 576 R HA -0.170 4.171 4.340 0.002 0.000 0.233 576 R C 2.211 178.519 176.300 0.014 0.000 1.137 576 R CA 1.729 57.825 56.100 -0.006 0.000 0.945 576 R CB -0.376 29.908 30.300 -0.026 0.000 0.845 576 R HN 0.278 nan 8.270 nan 0.000 0.430 577 K N 0.798 121.203 120.400 0.008 0.000 1.978 577 K HA -0.163 4.158 4.320 0.002 0.000 0.214 577 K C 2.092 178.751 176.600 0.097 0.000 1.049 577 K CA 1.534 57.845 56.287 0.040 0.000 0.939 577 K CB -0.154 32.353 32.500 0.013 0.000 0.721 577 K HN 0.078 nan 8.250 nan 0.000 0.441 578 K N 0.353 120.783 120.400 0.049 0.000 2.107 578 K HA -0.194 4.127 4.320 0.002 0.000 0.211 578 K C 2.209 178.934 176.600 0.209 0.000 1.049 578 K CA 1.496 57.828 56.287 0.074 0.000 0.927 578 K CB -0.135 32.345 32.500 -0.033 0.000 0.714 578 K HN 0.192 nan 8.250 nan 0.000 0.452 579 M N 0.627 120.318 119.600 0.151 0.000 2.108 579 M HA -0.166 4.315 4.480 0.002 0.000 0.261 579 M C 2.419 178.849 176.300 0.217 0.000 1.066 579 M CA 1.536 56.937 55.300 0.168 0.000 1.107 579 M CB -0.572 32.035 32.600 0.012 0.000 1.356 579 M HN 0.175 nan 8.290 nan 0.000 0.406 580 V N -1.506 118.512 119.914 0.175 0.000 2.427 580 V HA -0.258 3.864 4.120 0.002 0.000 0.248 580 V C 1.897 178.124 176.094 0.221 0.000 1.051 580 V CA 1.758 64.149 62.300 0.152 0.000 1.048 580 V CB -0.869 31.010 31.823 0.093 0.000 0.666 580 V HN 0.656 nan 8.190 nan 0.000 0.456 581 W N 1.240 122.599 121.300 0.099 0.000 2.353 581 W HA -0.135 4.526 4.660 0.002 0.000 0.319 581 W C 2.477 179.129 176.519 0.223 0.000 1.207 581 W CA 2.205 59.648 57.345 0.164 0.000 1.291 581 W CB -0.133 29.417 29.460 0.149 0.000 1.159 581 W HN 0.309 nan 8.180 nan 0.000 0.478 582 E N 0.060 120.735 120.200 0.792 0.000 2.169 582 E HA -0.314 4.037 4.350 0.002 0.000 0.202 582 E C 1.862 178.721 176.600 0.431 0.000 1.016 582 E CA 2.214 58.998 56.400 0.640 0.000 0.817 582 E CB -0.592 29.381 29.700 0.456 0.000 0.736 582 E HN 0.460 nan 8.360 nan 0.000 0.462 583 I N 0.381 121.161 120.570 0.351 0.000 2.716 583 I HA -0.162 4.009 4.170 0.002 0.000 0.259 583 I C 2.179 178.394 176.117 0.163 0.000 1.172 583 I CA 0.322 61.821 61.300 0.331 0.000 1.478 583 I CB -0.112 38.063 38.000 0.292 0.000 1.104 583 I HN 0.068 nan 8.210 nan 0.000 0.439 584 L N 0.415 121.623 121.223 -0.024 0.000 1.948 584 L HA -0.240 4.101 4.340 0.002 0.000 0.212 584 L C 2.757 179.401 176.870 -0.376 0.000 1.074 584 L CA 1.587 56.244 54.840 -0.304 0.000 0.753 584 L CB -0.951 40.746 42.059 -0.603 0.000 0.888 584 L HN 0.347 nan 8.230 nan 0.000 0.432 585 H N 0.173 119.076 119.070 -0.280 0.000 2.495 585 H HA -0.070 4.487 4.556 0.002 0.000 0.287 585 H C 0.769 176.098 175.328 0.000 0.000 1.033 585 H CA 0.958 56.868 56.048 -0.230 0.000 1.307 585 H CB 0.114 29.567 29.762 -0.515 0.000 1.401 585 H HN 0.452 nan 8.280 nan 0.000 0.555 586 Q N -0.234 119.687 119.800 0.201 0.000 2.465 586 Q HA -0.215 4.126 4.340 0.002 0.000 0.248 586 Q C 0.242 176.360 176.000 0.196 0.000 0.819 586 Q CA 0.619 56.553 55.803 0.218 0.000 1.219 586 Q CB -1.527 27.316 28.738 0.176 0.000 1.472 586 Q HN 0.517 nan 8.270 nan 0.000 0.630 587 Q N 1.155 121.128 119.800 0.289 0.000 2.372 587 Q HA 0.501 4.842 4.340 0.002 0.000 0.259 587 Q C -0.941 175.240 176.000 0.302 0.000 0.993 587 Q CA -0.418 55.558 55.803 0.289 0.000 0.854 587 Q CB 0.762 29.726 28.738 0.377 0.000 1.231 587 Q HN 0.324 nan 8.270 nan 0.000 0.462 588 L N 6.354 127.674 121.223 0.162 0.000 2.369 588 L HA 0.239 4.581 4.340 0.002 0.000 0.279 588 L C -0.131 176.797 176.870 0.095 0.000 1.108 588 L CA -0.109 54.804 54.840 0.121 0.000 0.852 588 L CB 0.232 42.298 42.059 0.011 0.000 1.169 588 L HN 0.622 nan 8.230 nan 0.000 0.452 589 L N 0.000 121.271 121.223 0.080 0.000 2.949 589 L HA 0.000 4.341 4.340 0.002 0.000 0.249 589 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 589 L CB 0.000 41.961 42.059 -0.163 0.000 0.961 589 L HN 0.000 nan 8.230 nan 0.000 0.502