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 1xkz_1_A DATA FIRST_RESID 338 DATA SEQUENCE NYKKPLHNDY QILDKSKIFG SNSGSFVMYS MKKDKYYIYN EKESRKRYSP DATA SEQUENCE NSTYKIYLAM FGLDRHIIND ENSRMSWNHK HYPFDAWNKE QDLNTAMQNS DATA SEQUENCE VNWYFERISD QIPKNYTATQ LKQLNYGNKN LGSYKSYWME DSLKISNLEQ DATA SEQUENCE VIVFKNMMEQ XNHFSKKAKN QLSSSLLIKK NEKYELYGKT GTGIVNGKYN DATA SEQUENCE NGWFVGYVIT NHDKYYFATH LSDGKPSGKN AELISEKILK EMGVL 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 338 N HA 0.000 nan 4.740 nan 0.000 0.220 338 N C 0.000 175.529 175.510 0.031 0.000 1.280 338 N CA 0.000 53.022 53.050 -0.046 0.000 0.885 338 N CB 0.000 38.452 38.487 -0.059 0.000 1.341 339 Y N 0.982 121.218 120.300 -0.106 0.000 2.350 339 Y HA 0.581 5.133 4.550 0.004 0.000 0.340 339 Y C 1.075 176.911 175.900 -0.106 0.000 1.006 339 Y CA 0.560 58.599 58.100 -0.102 0.000 1.166 339 Y CB 0.989 39.383 38.460 -0.110 0.000 1.168 339 Y HN 1.064 nan 8.280 nan 0.000 0.502 340 K N 3.607 123.754 120.400 -0.422 0.000 2.391 340 K HA 0.330 4.652 4.320 0.003 0.000 0.197 340 K C 0.920 177.174 176.600 -0.577 0.000 1.087 340 K CA 0.611 56.647 56.287 -0.419 0.000 1.012 340 K CB -0.756 31.613 32.500 -0.219 0.000 0.925 340 K HN 0.731 nan 8.250 nan 0.000 0.547 341 K N 2.707 122.581 120.400 -0.877 0.000 2.491 341 K HA 0.303 4.625 4.320 0.003 0.000 0.279 341 K C -2.384 173.848 176.600 -0.614 0.000 1.026 341 K CA -0.790 55.097 56.287 -0.665 0.000 1.070 341 K CB -0.957 31.205 32.500 -0.564 0.000 0.887 341 K HN 0.402 nan 8.250 nan 0.000 0.481 342 P HA 0.184 nan 4.420 nan 0.000 0.272 342 P C -0.256 176.685 177.300 -0.597 0.000 1.223 342 P CA -0.613 62.198 63.100 -0.481 0.000 0.784 342 P CB 0.518 31.947 31.700 -0.452 0.000 0.923 343 L N 3.117 124.059 121.223 -0.468 0.000 2.349 343 L HA 0.145 4.487 4.340 0.003 0.000 0.275 343 L C 1.043 177.731 176.870 -0.303 0.000 1.115 343 L CA -0.167 54.440 54.840 -0.388 0.000 0.820 343 L CB 0.397 42.212 42.059 -0.407 0.000 1.135 343 L HN 0.517 nan 8.230 nan 0.000 0.445 344 H N 2.556 121.634 119.070 0.012 0.000 2.472 344 H HA 0.372 4.930 4.556 0.003 0.000 0.287 344 H C -0.596 174.805 175.328 0.120 0.000 1.112 344 H CA -0.166 55.916 56.048 0.058 0.000 1.021 344 H CB 0.194 29.977 29.762 0.035 0.000 1.635 344 H HN 0.537 nan 8.280 nan 0.000 0.559 345 N N -0.057 118.800 118.700 0.262 0.000 2.571 345 N HA 0.150 4.892 4.740 0.003 0.000 0.273 345 N C -0.369 175.340 175.510 0.332 0.000 1.340 345 N CA -0.275 52.963 53.050 0.314 0.000 0.789 345 N CB 1.461 40.237 38.487 0.481 0.000 1.514 345 N HN 0.383 nan 8.380 nan 0.000 0.499 346 D N -0.273 120.279 120.400 0.252 0.000 2.399 346 D HA 0.393 5.035 4.640 0.003 0.000 0.241 346 D C -0.574 175.888 176.300 0.270 0.000 1.133 346 D CA 0.725 54.827 54.000 0.170 0.000 0.890 346 D CB -0.022 40.812 40.800 0.056 0.000 1.201 346 D HN 0.454 nan 8.370 nan 0.000 0.432 347 Y N -2.607 117.703 120.300 0.017 0.000 2.581 347 Y HA 0.597 5.149 4.550 0.003 0.000 0.337 347 Y C -0.828 175.047 175.900 -0.041 0.000 1.108 347 Y CA -1.265 56.829 58.100 -0.011 0.000 1.033 347 Y CB 1.476 39.981 38.460 0.074 0.000 1.318 347 Y HN 0.553 nan 8.280 nan 0.000 0.459 348 Q N 2.841 122.684 119.800 0.072 0.000 2.340 348 Q HA 0.785 5.127 4.340 0.003 0.000 0.268 348 Q C -1.367 174.803 176.000 0.283 0.000 1.031 348 Q CA -0.828 55.028 55.803 0.089 0.000 0.804 348 Q CB 1.864 30.672 28.738 0.116 0.000 1.286 348 Q HN 1.102 nan 8.270 nan 0.000 0.448 349 I N 4.212 124.930 120.570 0.246 0.000 2.371 349 I HA 0.461 4.633 4.170 0.003 0.000 0.290 349 I C -0.613 175.658 176.117 0.257 0.000 1.028 349 I CA -0.339 61.130 61.300 0.282 0.000 1.345 349 I CB 0.204 38.345 38.000 0.236 0.000 1.407 349 I HN 0.706 nan 8.210 nan 0.000 0.501 350 L N 4.057 125.471 121.223 0.318 0.000 2.334 350 L HA 0.702 5.044 4.340 0.003 0.000 0.270 350 L C -0.343 176.735 176.870 0.347 0.000 1.018 350 L CA -0.949 54.076 54.840 0.309 0.000 0.811 350 L CB 1.738 44.013 42.059 0.359 0.000 1.271 350 L HN 0.747 nan 8.230 nan 0.000 0.443 351 D N 1.129 121.665 120.400 0.226 0.000 2.438 351 D HA 0.194 4.836 4.640 0.003 0.000 0.257 351 D C -0.317 175.943 176.300 -0.068 0.000 1.148 351 D CA -0.354 53.759 54.000 0.188 0.000 0.902 351 D CB 0.888 41.770 40.800 0.136 0.000 1.062 351 D HN 0.240 nan 8.370 nan 0.000 0.518 352 K N 2.048 122.160 120.400 -0.480 0.000 2.576 352 K HA 0.229 4.551 4.320 0.003 0.000 0.209 352 K C 1.609 177.838 176.600 -0.618 0.000 1.049 352 K CA 0.017 55.995 56.287 -0.515 0.000 1.140 352 K CB 0.438 32.692 32.500 -0.410 0.000 0.871 352 K HN 0.449 nan 8.250 nan 0.000 0.479 353 S N 1.890 117.267 115.700 -0.538 0.000 2.387 353 S HA -0.273 4.199 4.470 0.003 0.000 0.230 353 S C 2.248 176.822 174.600 -0.043 0.000 1.035 353 S CA 2.565 60.639 58.200 -0.211 0.000 1.014 353 S CB -0.334 62.881 63.200 0.025 0.000 0.836 353 S HN 0.392 nan 8.310 nan 0.000 0.466 354 K N 0.880 121.248 120.400 -0.054 0.000 2.057 354 K HA 0.187 4.509 4.320 0.003 0.000 0.206 354 K C 1.982 178.572 176.600 -0.018 0.000 1.050 354 K CA 1.375 57.649 56.287 -0.022 0.000 0.935 354 K CB -1.022 31.457 32.500 -0.035 0.000 0.715 354 K HN 0.623 nan 8.250 nan 0.000 0.439 355 I N -0.850 119.696 120.570 -0.041 0.000 2.226 355 I HA -0.148 4.024 4.170 0.003 0.000 0.245 355 I C 2.374 178.456 176.117 -0.059 0.000 1.100 355 I CA 1.220 62.475 61.300 -0.074 0.000 1.374 355 I CB -0.190 37.727 38.000 -0.137 0.000 1.057 355 I HN 0.256 nan 8.210 nan 0.000 0.413 356 F N 0.960 120.824 119.950 -0.145 0.000 2.134 356 F HA -0.061 4.468 4.527 0.003 0.000 0.299 356 F C 2.112 177.889 175.800 -0.039 0.000 1.097 356 F CA 1.351 59.309 58.000 -0.069 0.000 1.264 356 F CB -1.139 37.852 39.000 -0.015 0.000 1.001 356 F HN 0.229 nan 8.300 nan 0.000 0.479 357 G N -0.014 108.873 108.800 0.145 0.000 2.629 357 G HA2 -0.481 3.481 3.960 0.003 0.000 0.313 357 G HA3 -0.481 3.481 3.960 0.003 0.000 0.313 357 G C 1.535 176.490 174.900 0.091 0.000 1.217 357 G CA 1.331 46.477 45.100 0.076 0.000 0.994 357 G HN 0.688 nan 8.290 nan 0.000 0.549 358 S N 0.459 116.192 115.700 0.056 0.000 2.419 358 S HA 0.030 4.502 4.470 0.003 0.000 0.235 358 S C 1.161 175.806 174.600 0.075 0.000 1.019 358 S CA 1.850 60.082 58.200 0.053 0.000 0.982 358 S CB -0.362 62.855 63.200 0.029 0.000 0.789 358 S HN 0.762 nan 8.310 nan 0.000 0.490 359 N N 0.810 119.568 118.700 0.097 0.000 2.493 359 N HA 0.573 5.315 4.740 0.003 0.000 0.275 359 N C -0.300 175.371 175.510 0.268 0.000 1.186 359 N CA 0.487 53.617 53.050 0.133 0.000 0.978 359 N CB 1.221 39.748 38.487 0.067 0.000 1.184 359 N HN 0.403 nan 8.380 nan 0.000 0.487 360 S N -1.247 114.602 115.700 0.248 0.000 2.568 360 S HA 0.860 5.332 4.470 0.003 0.000 0.293 360 S C 0.427 175.186 174.600 0.265 0.000 1.089 360 S CA -0.059 58.288 58.200 0.245 0.000 0.945 360 S CB 1.980 65.251 63.200 0.118 0.000 1.077 360 S HN 0.749 nan 8.310 nan 0.000 0.485 361 G N 0.297 109.196 108.800 0.165 0.000 2.439 361 G HA2 0.610 4.572 3.960 0.003 0.000 0.186 361 G HA3 0.610 4.572 3.960 0.003 0.000 0.186 361 G C -0.491 174.419 174.900 0.017 0.000 1.260 361 G CA 0.712 45.924 45.100 0.185 0.000 1.020 361 G HN 2.092 nan 8.290 nan 0.000 0.470 362 S N -1.322 114.537 115.700 0.265 0.000 2.638 362 S HA 0.838 5.310 4.470 0.003 0.000 0.274 362 S C -1.545 173.453 174.600 0.663 0.000 1.157 362 S CA -0.551 57.782 58.200 0.222 0.000 0.826 362 S CB 2.495 65.766 63.200 0.118 0.000 1.139 362 S HN 1.925 nan 8.310 nan 0.000 0.474 363 F N 0.790 121.030 119.950 0.482 0.000 2.569 363 F HA 0.761 5.290 4.527 0.003 0.000 0.312 363 F C -1.802 174.254 175.800 0.427 0.000 1.109 363 F CA -0.511 57.807 58.000 0.529 0.000 0.919 363 F CB 1.805 41.168 39.000 0.605 0.000 1.211 363 F HN 0.610 nan 8.300 nan 0.000 0.446 364 V N 7.262 126.898 119.914 -0.463 0.000 2.638 364 V HA 0.536 4.658 4.120 0.003 0.000 0.306 364 V C -0.682 175.178 176.094 -0.391 0.000 1.052 364 V CA -0.632 61.533 62.300 -0.224 0.000 0.885 364 V CB 1.898 33.761 31.823 0.067 0.000 0.999 364 V HN 0.935 nan 8.190 nan 0.000 0.424 365 M N 4.521 124.139 119.600 0.029 0.000 2.572 365 M HA 0.677 5.159 4.480 0.003 0.000 0.299 365 M C -2.338 174.286 176.300 0.540 0.000 1.205 365 M CA -0.746 54.737 55.300 0.305 0.000 0.876 365 M CB 2.697 35.533 32.600 0.394 0.000 1.728 365 M HN 0.761 nan 8.290 nan 0.000 0.458 366 Y N 1.630 122.132 120.300 0.338 0.000 2.373 366 Y HA 0.567 5.119 4.550 0.003 0.000 0.336 366 Y C -1.201 174.838 175.900 0.233 0.000 0.979 366 Y CA -0.535 57.610 58.100 0.076 0.000 1.080 366 Y CB 1.970 40.283 38.460 -0.244 0.000 1.190 366 Y HN 0.646 nan 8.280 nan 0.000 0.446 367 S N 6.845 122.258 115.700 -0.479 0.000 2.457 367 S HA 0.295 4.767 4.470 0.003 0.000 0.289 367 S C 0.840 174.937 174.600 -0.838 0.000 1.163 367 S CA -0.756 57.178 58.200 -0.442 0.000 1.078 367 S CB 0.649 63.802 63.200 -0.079 0.000 0.987 367 S HN 0.884 nan 8.310 nan 0.000 0.482 368 M N 4.784 124.114 119.600 -0.451 0.000 2.099 368 M HA -0.023 4.459 4.480 0.003 0.000 0.262 368 M C 2.681 178.869 176.300 -0.188 0.000 1.067 368 M CA 2.137 57.324 55.300 -0.188 0.000 1.124 368 M CB -1.813 30.767 32.600 -0.033 0.000 1.353 368 M HN 0.831 nan 8.290 nan 0.000 0.410 369 K N 1.109 121.385 120.400 -0.208 0.000 2.025 369 K HA -0.112 4.210 4.320 0.003 0.000 0.207 369 K C 1.917 178.455 176.600 -0.103 0.000 1.049 369 K CA 1.614 57.828 56.287 -0.122 0.000 0.933 369 K CB -0.891 31.549 32.500 -0.099 0.000 0.714 369 K HN 0.500 nan 8.250 nan 0.000 0.438 370 K N -0.252 120.070 120.400 -0.130 0.000 2.432 370 K HA -0.017 4.305 4.320 0.003 0.000 0.196 370 K C 0.046 176.573 176.600 -0.121 0.000 1.038 370 K CA 0.440 56.681 56.287 -0.076 0.000 0.986 370 K CB 0.199 32.709 32.500 0.016 0.000 0.782 370 K HN 0.472 nan 8.250 nan 0.000 0.485 371 D N 1.571 121.821 120.400 -0.249 0.000 2.697 371 D HA -0.180 4.462 4.640 0.003 0.000 0.238 371 D C -0.902 175.315 176.300 -0.137 0.000 1.152 371 D CA 1.138 55.029 54.000 -0.182 0.000 0.666 371 D CB -0.756 40.062 40.800 0.029 0.000 1.037 371 D HN 0.217 nan 8.370 nan 0.000 0.423 372 K N 0.578 120.747 120.400 -0.384 0.000 2.498 372 K HA 0.448 4.770 4.320 0.003 0.000 0.254 372 K C -1.146 175.240 176.600 -0.356 0.000 0.933 372 K CA -0.793 55.345 56.287 -0.247 0.000 0.806 372 K CB 1.124 33.463 32.500 -0.268 0.000 1.301 372 K HN -0.028 nan 8.250 nan 0.000 0.432 373 Y N 1.418 121.684 120.300 -0.058 0.000 2.419 373 Y HA 0.412 4.964 4.550 0.003 0.000 0.328 373 Y C -0.825 174.960 175.900 -0.192 0.000 1.162 373 Y CA -0.280 57.866 58.100 0.077 0.000 1.174 373 Y CB 1.314 39.886 38.460 0.188 0.000 1.228 373 Y HN 0.382 nan 8.280 nan 0.000 0.473 374 Y N 2.582 123.139 120.300 0.429 0.000 2.346 374 Y HA 0.619 5.171 4.550 0.003 0.000 0.332 374 Y C -0.744 175.379 175.900 0.372 0.000 0.985 374 Y CA -0.976 57.351 58.100 0.377 0.000 1.112 374 Y CB 1.360 40.033 38.460 0.356 0.000 1.170 374 Y HN 0.306 nan 8.280 nan 0.000 0.447 375 I N 3.905 124.753 120.570 0.464 0.000 2.499 375 I HA 0.242 4.414 4.170 0.003 0.000 0.288 375 I C -1.441 174.910 176.117 0.390 0.000 1.048 375 I CA -1.127 60.392 61.300 0.365 0.000 1.062 375 I CB 2.054 40.171 38.000 0.195 0.000 1.238 375 I HN 0.510 nan 8.210 nan 0.000 0.426 376 Y N 7.141 127.629 120.300 0.312 0.000 2.341 376 Y HA 0.404 4.955 4.550 0.003 0.000 0.337 376 Y C 0.493 176.448 175.900 0.091 0.000 1.014 376 Y CA -0.854 57.367 58.100 0.201 0.000 1.111 376 Y CB 0.948 39.538 38.460 0.216 0.000 1.194 376 Y HN 0.690 nan 8.280 nan 0.000 0.462 377 N N 3.647 121.842 118.700 -0.841 0.000 2.621 377 N HA -0.230 4.512 4.740 0.003 0.000 0.269 377 N C 0.722 176.064 175.510 -0.281 0.000 1.154 377 N CA 1.159 53.772 53.050 -0.730 0.000 0.696 377 N CB -0.791 37.017 38.487 -1.131 0.000 0.878 377 N HN 1.050 nan 8.380 nan 0.000 0.550 378 E N 0.700 120.810 120.200 -0.150 0.000 2.097 378 E HA -0.250 4.102 4.350 0.003 0.000 0.196 378 E C 2.147 178.704 176.600 -0.072 0.000 1.000 378 E CA 2.991 59.344 56.400 -0.077 0.000 0.804 378 E CB -0.778 28.895 29.700 -0.046 0.000 0.740 378 E HN 0.984 nan 8.360 nan 0.000 0.454 379 K N -0.106 120.246 120.400 -0.079 0.000 2.002 379 K HA 0.038 4.360 4.320 0.003 0.000 0.209 379 K C 2.519 179.097 176.600 -0.038 0.000 1.048 379 K CA 2.339 58.592 56.287 -0.057 0.000 0.930 379 K CB -1.443 31.025 32.500 -0.054 0.000 0.714 379 K HN 0.784 nan 8.250 nan 0.000 0.438 380 E N 1.007 121.181 120.200 -0.042 0.000 2.150 380 E HA -0.138 4.214 4.350 0.003 0.000 0.193 380 E C 2.190 178.828 176.600 0.064 0.000 0.985 380 E CA 1.923 58.338 56.400 0.025 0.000 0.814 380 E CB -0.968 28.740 29.700 0.013 0.000 0.752 380 E HN 0.921 nan 8.360 nan 0.000 0.466 381 S N -0.285 115.430 115.700 0.024 0.000 2.469 381 S HA -0.137 4.335 4.470 0.003 0.000 0.238 381 S C 1.972 176.606 174.600 0.057 0.000 0.998 381 S CA 1.182 59.419 58.200 0.061 0.000 0.957 381 S CB -0.193 63.032 63.200 0.041 0.000 0.764 381 S HN 0.586 nan 8.310 nan 0.000 0.514 382 R N 0.737 121.257 120.500 0.033 0.000 2.334 382 R HA 0.232 4.574 4.340 0.003 0.000 0.212 382 R C 0.682 176.982 176.300 0.001 0.000 0.897 382 R CA 0.594 56.727 56.100 0.055 0.000 1.056 382 R CB 0.053 30.375 30.300 0.038 0.000 1.046 382 R HN 0.481 nan 8.270 nan 0.000 0.513 383 K N 2.161 122.527 120.400 -0.057 0.000 2.368 383 K HA 0.181 4.503 4.320 0.003 0.000 0.282 383 K C -0.141 176.212 176.600 -0.411 0.000 1.035 383 K CA -0.127 56.010 56.287 -0.250 0.000 0.973 383 K CB 0.110 32.426 32.500 -0.306 0.000 0.957 383 K HN 0.161 nan 8.250 nan 0.000 0.474 384 R N 1.442 121.688 120.500 -0.424 0.000 2.308 384 R HA 0.480 4.822 4.340 0.003 0.000 0.305 384 R C -1.018 175.011 176.300 -0.453 0.000 1.053 384 R CA -0.254 55.670 56.100 -0.292 0.000 0.957 384 R CB 0.543 30.770 30.300 -0.122 0.000 1.022 384 R HN 0.751 nan 8.270 nan 0.000 0.461 385 Y N -0.464 119.875 120.300 0.066 0.000 2.581 385 Y HA 0.183 4.735 4.550 0.003 0.000 0.345 385 Y C 0.452 176.535 175.900 0.306 0.000 1.036 385 Y CA -0.925 57.248 58.100 0.123 0.000 1.042 385 Y CB 2.011 40.446 38.460 -0.041 0.000 1.289 385 Y HN 0.484 nan 8.280 nan 0.000 0.471 386 S N 3.641 119.617 115.700 0.461 0.000 2.552 386 S HA 0.038 4.510 4.470 0.003 0.000 0.289 386 S C -1.496 173.458 174.600 0.590 0.000 1.304 386 S CA -0.957 57.481 58.200 0.396 0.000 1.063 386 S CB 0.481 63.858 63.200 0.295 0.000 0.848 386 S HN 0.526 nan 8.310 nan 0.000 0.499 387 P HA -0.037 nan 4.420 nan 0.000 0.241 387 P C 0.609 178.009 177.300 0.166 0.000 1.191 387 P CA 0.651 63.808 63.100 0.094 0.000 0.771 387 P CB -0.571 31.178 31.700 0.081 0.000 0.929 388 N N 1.108 120.005 118.700 0.329 0.000 1.024 388 N HA -0.328 4.414 4.740 0.003 0.000 0.144 388 N C 1.155 176.866 175.510 0.336 0.000 0.436 388 N CA 2.432 55.672 53.050 0.317 0.000 0.918 388 N CB -2.384 36.278 38.487 0.292 0.000 1.536 388 N HN -0.113 nan 8.380 nan 0.000 0.511 389 S N -1.132 114.697 115.700 0.214 0.000 2.469 389 S HA -0.093 4.379 4.470 0.003 0.000 0.238 389 S C 1.777 176.318 174.600 -0.097 0.000 0.998 389 S CA 1.405 59.644 58.200 0.066 0.000 0.957 389 S CB -1.095 62.121 63.200 0.026 0.000 0.764 389 S HN 0.811 nan 8.310 nan 0.000 0.514 390 T N -1.652 112.840 114.554 -0.104 0.000 3.051 390 T HA -0.064 4.288 4.350 0.003 0.000 0.269 390 T C 1.413 175.993 174.700 -0.199 0.000 1.127 390 T CA 0.533 62.483 62.100 -0.250 0.000 1.107 390 T CB -0.534 68.075 68.868 -0.432 0.000 0.898 390 T HN 0.441 nan 8.240 nan 0.000 0.517 391 Y N 1.954 122.110 120.300 -0.240 0.000 2.571 391 Y HA 0.221 4.773 4.550 0.004 0.000 0.294 391 Y C 2.079 177.666 175.900 -0.522 0.000 1.141 391 Y CA 0.280 58.211 58.100 -0.281 0.000 1.308 391 Y CB -0.198 38.075 38.460 -0.312 0.000 1.002 391 Y HN 0.169 nan 8.280 nan 0.000 0.551 392 K N -0.086 119.942 120.400 -0.620 0.000 2.209 392 K HA -0.159 4.163 4.320 0.003 0.000 0.204 392 K C 1.853 177.968 176.600 -0.809 0.000 1.048 392 K CA 1.525 57.224 56.287 -0.980 0.000 0.940 392 K CB -0.163 31.465 32.500 -1.453 0.000 0.729 392 K HN 0.385 nan 8.250 nan 0.000 0.451 393 I N -0.064 120.070 120.570 -0.725 0.000 2.179 393 I HA -0.306 3.866 4.170 0.003 0.000 0.242 393 I C 1.764 177.276 176.117 -1.008 0.000 1.088 393 I CA 1.535 62.350 61.300 -0.808 0.000 1.357 393 I CB -0.218 37.160 38.000 -1.037 0.000 1.051 393 I HN 0.146 nan 8.210 nan 0.000 0.409 394 Y N 0.176 119.891 120.300 -0.976 0.000 2.337 394 Y HA -0.080 4.472 4.550 0.003 0.000 0.293 394 Y C 2.312 177.257 175.900 -1.590 0.000 1.123 394 Y CA 0.798 58.063 58.100 -1.391 0.000 1.201 394 Y CB -0.351 37.153 38.460 -1.592 0.000 1.011 394 Y HN 0.048 nan 8.280 nan 0.000 0.545 395 L N -0.861 119.736 121.223 -1.043 0.000 2.141 395 L HA -0.170 4.172 4.340 0.003 0.000 0.209 395 L C 2.596 179.332 176.870 -0.224 0.000 1.094 395 L CA 0.948 55.465 54.840 -0.538 0.000 0.763 395 L CB -0.626 41.200 42.059 -0.389 0.000 0.908 395 L HN 0.229 nan 8.230 nan 0.000 0.437 396 A N -0.635 122.059 122.820 -0.209 0.000 1.898 396 A HA -0.186 4.136 4.320 0.003 0.000 0.216 396 A C 2.341 179.853 177.584 -0.120 0.000 1.181 396 A CA 1.219 53.238 52.037 -0.030 0.000 0.620 396 A CB -0.348 18.672 19.000 0.033 0.000 0.819 396 A HN 0.219 nan 8.150 nan 0.000 0.442 397 M N -0.996 118.406 119.600 -0.331 0.000 2.086 397 M HA -0.086 4.396 4.480 0.003 0.000 0.261 397 M C 1.925 178.283 176.300 0.096 0.000 1.067 397 M CA 1.516 56.633 55.300 -0.304 0.000 1.116 397 M CB -1.143 31.016 32.600 -0.735 0.000 1.348 397 M HN 0.454 nan 8.290 nan 0.000 0.407 398 F N -0.189 119.793 119.950 0.053 0.000 2.134 398 F HA -0.023 4.505 4.527 0.003 0.000 0.299 398 F C 2.620 178.494 175.800 0.123 0.000 1.097 398 F CA 1.115 59.278 58.000 0.271 0.000 1.264 398 F CB -2.125 37.058 39.000 0.304 0.000 1.001 398 F HN 0.198 nan 8.300 nan 0.000 0.479 399 G N -0.048 108.884 108.800 0.221 0.000 2.422 399 G HA2 -0.166 3.796 3.960 0.003 0.000 0.218 399 G HA3 -0.166 3.796 3.960 0.003 0.000 0.218 399 G C 1.843 176.789 174.900 0.077 0.000 1.146 399 G CA 0.598 45.752 45.100 0.090 0.000 0.769 399 G HN 0.337 nan 8.290 nan 0.000 0.547 400 L N -0.028 121.258 121.223 0.105 0.000 2.131 400 L HA 0.057 4.399 4.340 0.003 0.000 0.206 400 L C 2.465 179.422 176.870 0.145 0.000 1.087 400 L CA 1.018 55.918 54.840 0.100 0.000 0.767 400 L CB -0.230 41.878 42.059 0.082 0.000 0.917 400 L HN 0.114 nan 8.230 nan 0.000 0.441 401 D N 0.485 121.039 120.400 0.256 0.000 2.097 401 D HA -0.166 4.476 4.640 0.003 0.000 0.195 401 D C 2.081 178.444 176.300 0.104 0.000 0.989 401 D CA 1.280 55.449 54.000 0.280 0.000 0.827 401 D CB 0.145 41.275 40.800 0.549 0.000 0.966 401 D HN 0.049 nan 8.370 nan 0.000 0.456 402 R N -1.790 118.722 120.500 0.020 0.000 2.319 402 R HA 0.091 4.433 4.340 0.003 0.000 0.204 402 R C 0.535 176.805 176.300 -0.050 0.000 0.954 402 R CA 0.755 56.791 56.100 -0.108 0.000 1.066 402 R CB -0.856 29.283 30.300 -0.270 0.000 0.991 402 R HN 0.507 nan 8.270 nan 0.000 0.486 403 H N 0.245 119.313 119.070 -0.002 0.000 2.713 403 H HA -0.112 4.446 4.556 0.003 0.000 0.311 403 H C 1.042 176.362 175.328 -0.013 0.000 1.175 403 H CA 0.891 56.939 56.048 0.001 0.000 1.143 403 H CB -2.400 27.362 29.762 0.000 0.000 1.434 403 H HN 0.106 nan 8.280 nan 0.000 0.418 404 I N -0.660 119.898 120.570 -0.019 0.000 2.480 404 I HA 0.324 4.496 4.170 0.003 0.000 0.251 404 I C 1.836 177.928 176.117 -0.043 0.000 1.124 404 I CA 1.721 62.999 61.300 -0.037 0.000 1.444 404 I CB -0.688 37.284 38.000 -0.046 0.000 1.098 404 I HN 0.993 nan 8.210 nan 0.000 0.428 405 I N -0.108 120.446 120.570 -0.026 0.000 2.785 405 I HA 0.785 4.957 4.170 0.003 0.000 0.302 405 I C -0.023 176.102 176.117 0.013 0.000 1.069 405 I CA -0.080 61.212 61.300 -0.014 0.000 1.045 405 I CB 0.889 38.883 38.000 -0.009 0.000 1.236 405 I HN 0.258 nan 8.210 nan 0.000 0.429 406 N N 1.099 119.812 118.700 0.020 0.000 2.774 406 N HA 0.695 5.437 4.740 0.003 0.000 0.264 406 N C 0.683 176.209 175.510 0.027 0.000 1.415 406 N CA 0.790 53.855 53.050 0.025 0.000 0.815 406 N CB 0.551 39.050 38.487 0.019 0.000 1.514 406 N HN 1.569 nan 8.380 nan 0.000 0.523 407 D N -1.376 119.040 120.400 0.026 0.000 2.104 407 D HA -0.033 4.609 4.640 0.003 0.000 0.194 407 D C 1.902 178.215 176.300 0.022 0.000 0.994 407 D CA 3.155 57.170 54.000 0.024 0.000 0.830 407 D CB -1.063 39.752 40.800 0.024 0.000 0.959 407 D HN 1.059 nan 8.370 nan 0.000 0.452 408 E N -0.603 119.609 120.200 0.021 0.000 2.107 408 E HA 0.038 4.390 4.350 0.003 0.000 0.191 408 E C 1.097 177.710 176.600 0.022 0.000 0.982 408 E CA 0.841 57.253 56.400 0.020 0.000 0.809 408 E CB -0.010 29.701 29.700 0.018 0.000 0.756 408 E HN 0.566 nan 8.360 nan 0.000 0.459 409 N N -0.801 117.914 118.700 0.024 0.000 2.500 409 N HA 0.145 4.887 4.740 0.003 0.000 0.291 409 N C -0.580 174.951 175.510 0.035 0.000 1.092 409 N CA 0.580 53.648 53.050 0.030 0.000 0.890 409 N CB 1.938 40.442 38.487 0.029 0.000 1.466 409 N HN 0.199 nan 8.380 nan 0.000 0.507 410 S N 0.440 116.169 115.700 0.049 0.000 2.629 410 S HA 0.186 4.658 4.470 0.003 0.000 0.236 410 S C 0.935 175.619 174.600 0.139 0.000 1.010 410 S CA -0.386 57.865 58.200 0.084 0.000 0.981 410 S CB 0.173 63.422 63.200 0.082 0.000 0.919 410 S HN 0.654 nan 8.310 nan 0.000 0.514 411 R N 1.372 121.932 120.500 0.099 0.000 2.537 411 R HA 0.717 5.059 4.340 0.003 0.000 0.280 411 R C -0.210 176.177 176.300 0.145 0.000 1.058 411 R CA 0.269 56.444 56.100 0.125 0.000 1.057 411 R CB -0.630 29.724 30.300 0.091 0.000 0.973 411 R HN 0.599 nan 8.270 nan 0.000 0.438 412 M N 2.165 121.900 119.600 0.225 0.000 2.204 412 M HA 0.436 4.918 4.480 0.003 0.000 0.293 412 M C 0.222 176.758 176.300 0.394 0.000 0.994 412 M CA -0.486 54.969 55.300 0.258 0.000 0.925 412 M CB 2.345 35.089 32.600 0.241 0.000 1.577 412 M HN 0.937 nan 8.290 nan 0.000 0.439 413 S N 2.088 117.968 115.700 0.299 0.000 2.576 413 S HA 0.283 4.755 4.470 0.003 0.000 0.276 413 S C -0.777 174.009 174.600 0.309 0.000 1.339 413 S CA -0.257 58.125 58.200 0.302 0.000 1.039 413 S CB 0.381 63.696 63.200 0.191 0.000 0.902 413 S HN 0.666 nan 8.310 nan 0.000 0.516 414 W N 3.324 124.667 121.300 0.073 0.000 2.238 414 W HA 0.327 4.988 4.660 0.002 0.000 0.321 414 W C 0.684 177.108 176.519 -0.158 0.000 1.293 414 W CA -0.787 56.438 57.345 -0.201 0.000 1.204 414 W CB 0.421 29.836 29.460 -0.075 0.000 1.167 414 W HN 0.753 nan 8.180 nan 0.000 0.553 415 N N 3.585 122.020 118.700 -0.442 0.000 2.449 415 N HA -0.119 4.623 4.740 0.003 0.000 0.191 415 N C 0.621 175.797 175.510 -0.557 0.000 1.161 415 N CA 0.984 53.812 53.050 -0.369 0.000 0.863 415 N CB -0.760 37.562 38.487 -0.275 0.000 0.980 415 N HN 0.778 nan 8.380 nan 0.000 0.458 416 H N -3.367 114.773 119.070 -1.550 0.000 3.641 416 H HA -0.165 4.393 4.556 0.003 0.000 0.193 416 H C 0.335 175.073 175.328 -0.985 0.000 1.013 416 H CA 1.261 56.238 56.048 -1.785 0.000 1.212 416 H CB -1.846 27.351 29.762 -0.942 0.000 1.089 416 H HN 0.667 nan 8.280 nan 0.000 0.339 417 K N 1.638 121.680 120.400 -0.596 0.000 2.401 417 K HA 0.199 4.521 4.320 0.003 0.000 0.278 417 K C -0.055 176.458 176.600 -0.145 0.000 1.018 417 K CA 0.341 56.426 56.287 -0.338 0.000 0.981 417 K CB -0.009 32.220 32.500 -0.452 0.000 0.933 417 K HN 0.443 nan 8.250 nan 0.000 0.477 418 H N 1.293 120.289 119.070 -0.122 0.000 2.742 418 H HA 0.445 5.003 4.556 0.003 0.000 0.302 418 H C -1.135 174.151 175.328 -0.070 0.000 1.069 418 H CA 0.360 56.445 56.048 0.061 0.000 1.446 418 H CB -0.073 29.725 29.762 0.060 0.000 1.462 418 H HN 0.569 nan 8.280 nan 0.000 0.499 419 Y N 4.998 125.157 120.300 -0.235 0.000 2.496 419 Y HA 0.248 4.800 4.550 0.003 0.000 0.331 419 Y C -1.393 174.200 175.900 -0.511 0.000 1.140 419 Y CA -2.779 55.259 58.100 -0.103 0.000 1.166 419 Y CB 1.247 39.950 38.460 0.405 0.000 1.249 419 Y HN 0.664 nan 8.280 nan 0.000 0.479 420 P HA -0.060 nan 4.420 nan 0.000 0.230 420 P C -0.875 175.950 177.300 -0.792 0.000 1.158 420 P CA 1.262 64.034 63.100 -0.547 0.000 0.769 420 P CB 0.124 31.398 31.700 -0.710 0.000 0.807 421 F N -1.742 117.937 119.950 -0.452 0.000 2.444 421 F HA 0.345 4.874 4.527 0.003 0.000 0.342 421 F C 1.700 177.343 175.800 -0.262 0.000 1.121 421 F CA -0.416 57.295 58.000 -0.482 0.000 0.997 421 F CB 0.374 38.773 39.000 -1.002 0.000 1.130 421 F HN -0.247 nan 8.300 nan 0.000 0.454 422 D N 2.206 122.621 120.400 0.026 0.000 2.149 422 D HA -0.155 4.487 4.640 0.003 0.000 0.198 422 D C 2.001 178.328 176.300 0.045 0.000 0.990 422 D CA 1.606 55.623 54.000 0.029 0.000 0.839 422 D CB -0.261 40.557 40.800 0.030 0.000 0.948 422 D HN 0.645 nan 8.370 nan 0.000 0.460 423 A N -1.088 121.788 122.820 0.094 0.000 2.172 423 A HA 0.174 4.496 4.320 0.003 0.000 0.216 423 A C 1.782 179.517 177.584 0.251 0.000 1.154 423 A CA 1.221 53.335 52.037 0.129 0.000 0.701 423 A CB -0.632 18.443 19.000 0.125 0.000 0.789 423 A HN 0.681 nan 8.150 nan 0.000 0.465 424 W N -0.126 121.161 121.300 -0.022 0.000 2.863 424 W HA 0.152 4.815 4.660 0.004 0.000 0.258 424 W C 0.538 177.043 176.519 -0.023 0.000 1.298 424 W CA -0.300 57.046 57.345 0.002 0.000 1.451 424 W CB -1.040 28.462 29.460 0.069 0.000 1.107 424 W HN 0.388 nan 8.180 nan 0.000 0.641 425 N N 1.532 120.199 118.700 -0.054 0.000 2.878 425 N HA 0.062 4.804 4.740 0.003 0.000 0.282 425 N C 0.059 174.648 175.510 -1.536 0.000 1.284 425 N CA 0.153 52.678 53.050 -0.875 0.000 1.053 425 N CB -0.319 37.934 38.487 -0.390 0.000 1.382 425 N HN 0.123 nan 8.380 nan 0.000 0.529 426 K N -2.921 116.868 120.400 -1.018 0.000 2.617 426 K HA 0.427 4.749 4.320 0.003 0.000 0.293 426 K C -0.856 175.789 176.600 0.075 0.000 1.034 426 K CA -0.996 55.042 56.287 -0.415 0.000 0.884 426 K CB 0.351 32.739 32.500 -0.188 0.000 1.541 426 K HN -0.093 nan 8.250 nan 0.000 0.409 427 E N 1.376 121.698 120.200 0.204 0.000 2.418 427 E HA 0.179 4.531 4.350 0.003 0.000 0.261 427 E C -0.518 176.187 176.600 0.176 0.000 1.070 427 E CA 0.085 56.665 56.400 0.300 0.000 0.931 427 E CB 0.195 30.023 29.700 0.213 0.000 0.954 427 E HN 0.420 nan 8.360 nan 0.000 0.439 428 Q N 0.435 120.340 119.800 0.175 0.000 2.495 428 Q HA 0.531 4.873 4.340 0.003 0.000 0.287 428 Q C -1.246 174.731 176.000 -0.038 0.000 1.078 428 Q CA -0.743 55.019 55.803 -0.069 0.000 0.793 428 Q CB 2.150 30.661 28.738 -0.377 0.000 1.459 428 Q HN 0.915 nan 8.270 nan 0.000 0.422 429 D N -0.861 119.414 120.400 -0.208 0.000 2.533 429 D HA 0.226 4.868 4.640 0.003 0.000 0.247 429 D C 0.643 176.640 176.300 -0.504 0.000 1.056 429 D CA -0.855 53.049 54.000 -0.161 0.000 1.054 429 D CB 0.707 41.467 40.800 -0.067 0.000 1.400 429 D HN 0.354 nan 8.370 nan 0.000 0.533 430 L N 0.592 121.619 121.223 -0.326 0.000 2.081 430 L HA -0.174 4.168 4.340 0.003 0.000 0.212 430 L C 1.317 177.999 176.870 -0.314 0.000 1.080 430 L CA 2.090 56.700 54.840 -0.382 0.000 0.754 430 L CB -1.027 40.984 42.059 -0.079 0.000 0.893 430 L HN 0.412 nan 8.230 nan 0.000 0.433 431 N N -1.175 117.400 118.700 -0.208 0.000 2.171 431 N HA -0.138 4.604 4.740 0.003 0.000 0.184 431 N C 1.814 177.215 175.510 -0.181 0.000 1.021 431 N CA 1.887 54.849 53.050 -0.147 0.000 0.854 431 N CB -0.564 37.868 38.487 -0.092 0.000 0.994 431 N HN 0.624 nan 8.380 nan 0.000 0.426 432 T N -2.115 112.299 114.554 -0.233 0.000 2.857 432 T HA 0.125 4.477 4.350 0.003 0.000 0.266 432 T C 1.963 176.481 174.700 -0.303 0.000 1.048 432 T CA 0.990 62.958 62.100 -0.220 0.000 1.139 432 T CB -0.429 68.320 68.868 -0.198 0.000 0.874 432 T HN 0.134 nan 8.240 nan 0.000 0.455 433 A N 1.441 123.952 122.820 -0.515 0.000 1.873 433 A HA 0.123 4.445 4.320 0.003 0.000 0.215 433 A C 2.376 179.849 177.584 -0.184 0.000 1.186 433 A CA 1.879 53.534 52.037 -0.638 0.000 0.616 433 A CB -0.793 17.308 19.000 -1.498 0.000 0.823 433 A HN 0.460 nan 8.150 nan 0.000 0.442 434 M N -0.356 119.188 119.600 -0.094 0.000 2.099 434 M HA -0.140 4.342 4.480 0.003 0.000 0.262 434 M C 2.261 178.509 176.300 -0.088 0.000 1.067 434 M CA 2.202 57.486 55.300 -0.026 0.000 1.124 434 M CB -0.564 32.023 32.600 -0.022 0.000 1.353 434 M HN 0.603 nan 8.290 nan 0.000 0.410 435 Q N -0.390 119.354 119.800 -0.094 0.000 2.084 435 Q HA -0.182 4.160 4.340 0.003 0.000 0.202 435 Q C 0.710 176.673 176.000 -0.061 0.000 0.978 435 Q CA 1.605 57.366 55.803 -0.070 0.000 0.844 435 Q CB -0.098 28.598 28.738 -0.071 0.000 0.898 435 Q HN 0.529 nan 8.270 nan 0.000 0.426 436 N N 0.109 118.763 118.700 -0.077 0.000 2.268 436 N HA 0.015 4.757 4.740 0.003 0.000 0.204 436 N C -0.480 175.037 175.510 0.012 0.000 1.124 436 N CA 0.300 53.336 53.050 -0.023 0.000 0.838 436 N CB 0.879 39.375 38.487 0.014 0.000 0.994 436 N HN 0.069 nan 8.380 nan 0.000 0.489 437 S N 0.511 116.167 115.700 -0.072 0.000 3.447 437 S HA -0.148 4.324 4.470 0.003 0.000 0.371 437 S C 0.004 174.441 174.600 -0.273 0.000 0.951 437 S CA -0.089 58.049 58.200 -0.104 0.000 1.269 437 S CB -1.273 61.903 63.200 -0.039 0.000 0.919 437 S HN 0.135 nan 8.310 nan 0.000 0.516 438 V N 4.189 123.779 119.914 -0.540 0.000 2.364 438 V HA 0.090 4.212 4.120 0.003 0.000 0.252 438 V C 1.588 177.072 176.094 -1.017 0.000 1.075 438 V CA -0.288 61.179 62.300 -1.388 0.000 1.033 438 V CB 0.636 31.687 31.823 -1.287 0.000 1.116 438 V HN 0.568 nan 8.190 nan 0.000 0.488 439 N N 5.156 123.151 118.700 -1.176 0.000 2.094 439 N HA -0.206 4.536 4.740 0.003 0.000 0.191 439 N C 1.794 177.237 175.510 -0.112 0.000 1.023 439 N CA 2.025 54.858 53.050 -0.362 0.000 0.857 439 N CB -0.229 38.171 38.487 -0.145 0.000 1.013 439 N HN 0.928 nan 8.380 nan 0.000 0.426 440 W N 0.219 121.298 121.300 -0.368 0.000 2.350 440 W HA -0.215 4.446 4.660 0.002 0.000 0.289 440 W C 1.837 178.319 176.519 -0.061 0.000 1.215 440 W CA 0.404 57.669 57.345 -0.133 0.000 1.236 440 W CB -1.316 28.046 29.460 -0.164 0.000 1.130 440 W HN 0.072 nan 8.180 nan 0.000 0.541 441 Y N 1.297 121.293 120.300 -0.508 0.000 2.145 441 Y HA -0.221 4.331 4.550 0.003 0.000 0.286 441 Y C 2.323 177.932 175.900 -0.485 0.000 1.145 441 Y CA 2.670 60.375 58.100 -0.659 0.000 1.148 441 Y CB -1.114 36.606 38.460 -1.233 0.000 0.981 441 Y HN -0.172 nan 8.280 nan 0.000 0.507 442 F N 0.120 120.069 119.950 -0.001 0.000 2.456 442 F HA -0.026 4.504 4.527 0.004 0.000 0.298 442 F C 2.159 177.971 175.800 0.020 0.000 1.104 442 F CA 1.130 59.105 58.000 -0.041 0.000 1.435 442 F CB -0.386 38.556 39.000 -0.096 0.000 1.078 442 F HN 0.060 nan 8.300 nan 0.000 0.546 443 E N 0.142 120.531 120.200 0.315 0.000 2.107 443 E HA -0.165 4.187 4.350 0.003 0.000 0.191 443 E C 2.224 178.955 176.600 0.218 0.000 0.982 443 E CA 0.559 57.187 56.400 0.380 0.000 0.809 443 E CB -0.124 29.787 29.700 0.351 0.000 0.756 443 E HN 0.274 nan 8.360 nan 0.000 0.459 444 R N 0.601 121.176 120.500 0.126 0.000 2.115 444 R HA -0.079 4.263 4.340 0.003 0.000 0.230 444 R C 2.120 178.413 176.300 -0.012 0.000 1.111 444 R CA 0.855 56.989 56.100 0.057 0.000 0.976 444 R CB -0.012 30.313 30.300 0.042 0.000 0.870 444 R HN 0.177 nan 8.270 nan 0.000 0.445 445 I N -0.543 119.980 120.570 -0.078 0.000 2.233 445 I HA -0.228 3.944 4.170 0.003 0.000 0.243 445 I C 2.424 178.571 176.117 0.050 0.000 1.093 445 I CA 0.997 62.257 61.300 -0.067 0.000 1.380 445 I CB -0.322 37.608 38.000 -0.117 0.000 1.067 445 I HN 0.185 nan 8.210 nan 0.000 0.413 446 S N 0.639 116.394 115.700 0.092 0.000 2.383 446 S HA -0.227 4.245 4.470 0.003 0.000 0.229 446 S C 1.625 176.341 174.600 0.193 0.000 1.030 446 S CA 1.747 60.049 58.200 0.169 0.000 1.002 446 S CB -0.338 62.989 63.200 0.211 0.000 0.829 446 S HN 0.371 nan 8.310 nan 0.000 0.467 447 D N 0.892 121.388 120.400 0.160 0.000 2.309 447 D HA -0.048 4.594 4.640 0.003 0.000 0.212 447 D C 1.659 178.038 176.300 0.131 0.000 0.968 447 D CA 0.820 54.905 54.000 0.142 0.000 0.882 447 D CB -0.209 40.662 40.800 0.118 0.000 0.918 447 D HN 0.627 nan 8.370 nan 0.000 0.503 448 Q N -0.290 119.574 119.800 0.107 0.000 2.319 448 Q HA 0.115 4.457 4.340 0.003 0.000 0.202 448 Q C -0.007 176.043 176.000 0.082 0.000 0.896 448 Q CA 0.071 55.918 55.803 0.074 0.000 0.942 448 Q CB 1.216 29.970 28.738 0.027 0.000 1.083 448 Q HN 0.147 nan 8.270 nan 0.000 0.510 449 I N 3.050 123.717 120.570 0.162 0.000 2.354 449 I HA 0.310 4.482 4.170 0.003 0.000 0.292 449 I C -2.238 174.051 176.117 0.286 0.000 0.989 449 I CA -2.871 58.540 61.300 0.185 0.000 1.188 449 I CB 0.789 38.970 38.000 0.301 0.000 1.342 449 I HN -0.135 nan 8.210 nan 0.000 0.457 450 P HA 0.217 nan 4.420 nan 0.000 0.278 450 P C 0.682 177.940 177.300 -0.070 0.000 1.238 450 P CA -0.288 62.865 63.100 0.088 0.000 0.794 450 P CB 0.833 32.549 31.700 0.028 0.000 0.955 451 K N 1.938 122.065 120.400 -0.454 0.000 2.160 451 K HA -0.285 4.037 4.320 0.003 0.000 0.206 451 K C 2.077 178.437 176.600 -0.401 0.000 1.047 451 K CA 2.701 58.442 56.287 -0.910 0.000 0.930 451 K CB -2.229 29.701 32.500 -0.950 0.000 0.720 451 K HN 0.681 nan 8.250 nan 0.000 0.450 452 N N -0.258 118.316 118.700 -0.210 0.000 2.043 452 N HA -0.233 4.509 4.740 0.003 0.000 0.193 452 N C 1.994 177.455 175.510 -0.083 0.000 1.037 452 N CA 1.881 54.860 53.050 -0.119 0.000 0.851 452 N CB -0.817 37.633 38.487 -0.061 0.000 1.027 452 N HN 0.759 nan 8.380 nan 0.000 0.422 453 Y N 1.455 121.659 120.300 -0.159 0.000 2.145 453 Y HA -0.168 4.384 4.550 0.005 0.000 0.286 453 Y C 2.811 178.569 175.900 -0.237 0.000 1.145 453 Y CA 2.569 60.565 58.100 -0.172 0.000 1.148 453 Y CB -0.547 37.827 38.460 -0.144 0.000 0.981 453 Y HN 0.336 nan 8.280 nan 0.000 0.507 454 T N 0.818 115.283 114.554 -0.148 0.000 2.708 454 T HA -0.212 4.140 4.350 0.003 0.000 0.266 454 T C 2.108 176.666 174.700 -0.236 0.000 1.037 454 T CA 1.559 63.523 62.100 -0.227 0.000 1.146 454 T CB -0.847 68.077 68.868 0.092 0.000 0.865 454 T HN 0.511 nan 8.240 nan 0.000 0.435 455 A N 1.666 124.361 122.820 -0.208 0.000 1.978 455 A HA -0.143 4.179 4.320 0.003 0.000 0.220 455 A C 2.588 180.081 177.584 -0.152 0.000 1.170 455 A CA 2.238 54.177 52.037 -0.163 0.000 0.636 455 A CB -1.099 17.805 19.000 -0.161 0.000 0.810 455 A HN 0.663 nan 8.150 nan 0.000 0.448 456 T N -3.798 110.629 114.554 -0.212 0.000 2.978 456 T HA -0.061 4.291 4.350 0.003 0.000 0.262 456 T C 1.827 176.392 174.700 -0.224 0.000 1.063 456 T CA 1.089 63.069 62.100 -0.200 0.000 1.140 456 T CB -0.171 68.574 68.868 -0.205 0.000 0.886 456 T HN 0.342 nan 8.240 nan 0.000 0.470 457 Q N 1.223 120.807 119.800 -0.359 0.000 2.083 457 Q HA 0.207 4.549 4.340 0.003 0.000 0.198 457 Q C 2.513 178.500 176.000 -0.021 0.000 0.969 457 Q CA 0.934 56.577 55.803 -0.267 0.000 0.838 457 Q CB -0.629 27.755 28.738 -0.589 0.000 0.900 457 Q HN 0.519 nan 8.270 nan 0.000 0.436 458 L N 0.612 121.821 121.223 -0.023 0.000 2.141 458 L HA -0.175 4.167 4.340 0.003 0.000 0.209 458 L C 2.759 179.673 176.870 0.072 0.000 1.094 458 L CA 1.707 56.597 54.840 0.082 0.000 0.763 458 L CB -0.819 41.283 42.059 0.071 0.000 0.908 458 L HN 0.216 nan 8.230 nan 0.000 0.437 459 K N 0.101 120.506 120.400 0.007 0.000 2.062 459 K HA -0.112 4.210 4.320 0.003 0.000 0.205 459 K C 2.232 178.840 176.600 0.013 0.000 1.051 459 K CA 1.574 57.863 56.287 0.003 0.000 0.941 459 K CB -1.397 31.085 32.500 -0.030 0.000 0.719 459 K HN 0.441 nan 8.250 nan 0.000 0.440 460 Q N 0.582 120.383 119.800 0.003 0.000 2.124 460 Q HA 0.156 4.498 4.340 0.003 0.000 0.202 460 Q C 2.263 178.303 176.000 0.067 0.000 0.977 460 Q CA 1.620 57.434 55.803 0.018 0.000 0.850 460 Q CB -0.577 28.157 28.738 -0.007 0.000 0.901 460 Q HN 0.631 nan 8.270 nan 0.000 0.429 461 L N -0.564 120.727 121.223 0.113 0.000 2.554 461 L HA 0.151 4.493 4.340 0.003 0.000 0.226 461 L C 1.454 178.376 176.870 0.087 0.000 1.137 461 L CA 0.480 55.408 54.840 0.145 0.000 0.863 461 L CB -0.702 41.501 42.059 0.241 0.000 0.985 461 L HN 0.763 nan 8.230 nan 0.000 0.451 462 N N -0.608 118.134 118.700 0.069 0.000 2.740 462 N HA -0.319 4.423 4.740 0.003 0.000 0.248 462 N C 0.019 175.525 175.510 -0.006 0.000 1.062 462 N CA 0.802 53.873 53.050 0.034 0.000 0.704 462 N CB -2.768 35.730 38.487 0.018 0.000 0.968 462 N HN 0.463 nan 8.380 nan 0.000 0.547 463 Y N 1.096 121.359 120.300 -0.062 0.000 2.620 463 Y HA 0.390 4.942 4.550 0.004 0.000 0.352 463 Y C 1.754 177.605 175.900 -0.082 0.000 1.140 463 Y CA 1.257 59.290 58.100 -0.110 0.000 1.529 463 Y CB -0.141 38.249 38.460 -0.117 0.000 1.321 463 Y HN 1.148 nan 8.280 nan 0.000 0.501 464 G N 4.506 113.140 108.800 -0.276 0.000 2.634 464 G HA2 -0.508 3.454 3.960 0.003 0.000 0.309 464 G HA3 -0.508 3.454 3.960 0.003 0.000 0.309 464 G C 0.839 175.739 174.900 -0.001 0.000 1.265 464 G CA 0.784 45.789 45.100 -0.158 0.000 0.998 464 G HN 0.886 nan 8.290 nan 0.000 0.551 465 N N 1.134 119.860 118.700 0.042 0.000 2.461 465 N HA 0.095 4.837 4.740 0.003 0.000 0.188 465 N C 1.043 176.594 175.510 0.068 0.000 1.134 465 N CA 1.246 54.328 53.050 0.052 0.000 0.878 465 N CB -0.115 38.398 38.487 0.044 0.000 0.972 465 N HN 0.894 nan 8.380 nan 0.000 0.456 466 K N -1.421 119.044 120.400 0.109 0.000 3.013 466 K HA -0.254 4.068 4.320 0.003 0.000 0.275 466 K C -0.509 176.122 176.600 0.051 0.000 1.086 466 K CA 0.998 57.343 56.287 0.097 0.000 0.814 466 K CB -1.868 30.667 32.500 0.060 0.000 1.212 466 K HN 0.345 nan 8.250 nan 0.000 0.468 467 N N 0.788 119.525 118.700 0.063 0.000 2.402 467 N HA 0.185 4.927 4.740 0.003 0.000 0.259 467 N C 0.870 176.403 175.510 0.039 0.000 1.167 467 N CA 0.641 53.718 53.050 0.044 0.000 0.949 467 N CB 0.738 39.258 38.487 0.054 0.000 1.212 467 N HN 0.190 nan 8.380 nan 0.000 0.493 468 L N 2.516 123.723 121.223 -0.028 0.000 2.558 468 L HA 0.321 4.663 4.340 0.003 0.000 0.225 468 L C 1.697 178.577 176.870 0.016 0.000 1.128 468 L CA 0.912 55.681 54.840 -0.119 0.000 0.868 468 L CB -1.784 40.147 42.059 -0.214 0.000 1.006 468 L HN 0.701 nan 8.230 nan 0.000 0.454 469 G N -0.787 108.043 108.800 0.049 0.000 2.652 469 G HA2 -0.228 3.734 3.960 0.003 0.000 0.318 469 G HA3 -0.228 3.734 3.960 0.003 0.000 0.318 469 G C 1.385 176.344 174.900 0.098 0.000 1.295 469 G CA 1.422 46.568 45.100 0.076 0.000 0.999 469 G HN 1.870 nan 8.290 nan 0.000 0.548 470 S N -1.404 114.367 115.700 0.119 0.000 2.607 470 S HA 0.343 4.815 4.470 0.003 0.000 0.224 470 S C 1.100 175.828 174.600 0.213 0.000 0.969 470 S CA 1.202 59.481 58.200 0.131 0.000 0.927 470 S CB -0.176 63.082 63.200 0.098 0.000 0.772 470 S HN 2.150 nan 8.310 nan 0.000 0.533 471 Y N -0.524 119.821 120.300 0.075 0.000 3.168 471 Y HA -0.286 4.266 4.550 0.003 0.000 0.207 471 Y C 1.041 177.102 175.900 0.268 0.000 1.280 471 Y CA 0.698 58.868 58.100 0.116 0.000 1.235 471 Y CB -1.867 36.604 38.460 0.017 0.000 1.370 471 Y HN 0.508 nan 8.280 nan 0.000 0.537 472 K N -0.550 119.933 120.400 0.138 0.000 3.784 472 K HA 0.643 4.965 4.320 0.003 0.000 0.226 472 K C 0.995 177.575 176.600 -0.034 0.000 1.180 472 K CA 0.558 56.868 56.287 0.038 0.000 1.557 472 K CB -0.277 32.242 32.500 0.032 0.000 2.225 472 K HN 0.191 nan 8.250 nan 0.000 0.479 473 S N 1.091 116.661 115.700 -0.218 0.000 2.694 473 S HA 0.253 4.725 4.470 0.003 0.000 0.211 473 S C 0.882 175.074 174.600 -0.680 0.000 1.328 473 S CA -0.365 57.372 58.200 -0.772 0.000 1.236 473 S CB -0.824 61.952 63.200 -0.708 0.000 1.121 473 S HN 0.527 nan 8.310 nan 0.000 0.517 474 Y N -0.114 120.049 120.300 -0.229 0.000 2.384 474 Y HA -0.131 4.421 4.550 0.003 0.000 0.289 474 Y C 1.588 177.456 175.900 -0.053 0.000 1.152 474 Y CA 0.932 58.993 58.100 -0.065 0.000 1.258 474 Y CB -0.831 37.667 38.460 0.065 0.000 0.979 474 Y HN 0.744 nan 8.280 nan 0.000 0.549 475 W N -0.646 120.269 121.300 -0.642 0.000 3.139 475 W HA 0.349 5.011 4.660 0.004 0.000 0.260 475 W C 0.189 176.601 176.519 -0.178 0.000 1.312 475 W CA -0.485 56.566 57.345 -0.490 0.000 1.606 475 W CB -0.132 28.835 29.460 -0.821 0.000 1.118 475 W HN -0.195 nan 8.180 nan 0.000 0.675 476 M N 3.324 122.550 119.600 -0.623 0.000 2.589 476 M HA 0.112 4.594 4.480 0.003 0.000 0.340 476 M C 0.345 176.565 176.300 -0.133 0.000 1.308 476 M CA -0.169 54.898 55.300 -0.388 0.000 1.332 476 M CB -0.434 31.829 32.600 -0.562 0.000 1.219 476 M HN 0.134 nan 8.290 nan 0.000 0.467 477 E N 0.848 121.053 120.200 0.009 0.000 2.238 477 E HA -0.250 4.102 4.350 0.003 0.000 0.219 477 E C -0.292 176.334 176.600 0.044 0.000 1.275 477 E CA 1.014 57.456 56.400 0.070 0.000 0.714 477 E CB -0.984 28.766 29.700 0.083 0.000 1.154 477 E HN 0.750 nan 8.360 nan 0.000 0.363 478 D N -1.362 119.061 120.400 0.039 0.000 3.093 478 D HA 0.272 4.914 4.640 0.003 0.000 0.200 478 D C 1.401 177.750 176.300 0.082 0.000 1.344 478 D CA 0.696 54.722 54.000 0.044 0.000 1.133 478 D CB -0.048 40.757 40.800 0.009 0.000 1.188 478 D HN -0.041 nan 8.370 nan 0.000 0.583 479 S N -0.315 115.446 115.700 0.102 0.000 2.371 479 S HA -0.007 4.465 4.470 0.003 0.000 0.224 479 S C 0.922 175.594 174.600 0.121 0.000 1.029 479 S CA 0.131 58.395 58.200 0.107 0.000 0.978 479 S CB -0.278 62.989 63.200 0.111 0.000 0.833 479 S HN 0.319 nan 8.310 nan 0.000 0.466 480 L N 2.859 124.181 121.223 0.165 0.000 2.410 480 L HA 0.417 4.759 4.340 0.003 0.000 0.273 480 L C -0.521 176.452 176.870 0.173 0.000 1.144 480 L CA 0.448 55.394 54.840 0.176 0.000 0.863 480 L CB 0.165 42.351 42.059 0.212 0.000 1.140 480 L HN 0.218 nan 8.230 nan 0.000 0.463 481 K N 6.201 126.695 120.400 0.158 0.000 2.469 481 K HA 0.648 4.970 4.320 0.003 0.000 0.254 481 K C -1.399 175.254 176.600 0.088 0.000 0.939 481 K CA -0.730 55.645 56.287 0.146 0.000 0.812 481 K CB 2.745 35.296 32.500 0.085 0.000 1.301 481 K HN 0.592 nan 8.250 nan 0.000 0.433 482 I N 0.804 121.426 120.570 0.087 0.000 2.827 482 I HA 0.282 4.454 4.170 0.003 0.000 0.298 482 I C -0.726 175.434 176.117 0.072 0.000 1.235 482 I CA -0.420 60.831 61.300 -0.080 0.000 1.021 482 I CB 2.266 40.011 38.000 -0.424 0.000 1.259 482 I HN 0.859 nan 8.210 nan 0.000 0.427 483 S N 3.787 119.454 115.700 -0.055 0.000 2.652 483 S HA 0.287 4.759 4.470 0.003 0.000 0.270 483 S C 0.562 175.255 174.600 0.155 0.000 1.243 483 S CA -0.433 57.800 58.200 0.056 0.000 0.999 483 S CB 1.454 64.624 63.200 -0.049 0.000 0.973 483 S HN 0.773 nan 8.310 nan 0.000 0.544 484 N N -0.086 118.779 118.700 0.274 0.000 2.142 484 N HA -0.088 4.654 4.740 0.003 0.000 0.186 484 N C 1.528 177.126 175.510 0.147 0.000 1.023 484 N CA 1.228 54.502 53.050 0.373 0.000 0.852 484 N CB -0.694 38.009 38.487 0.360 0.000 0.998 484 N HN 0.621 nan 8.380 nan 0.000 0.424 485 L N 1.314 122.562 121.223 0.041 0.000 2.012 485 L HA -0.077 4.265 4.340 0.003 0.000 0.210 485 L C 1.786 178.549 176.870 -0.177 0.000 1.073 485 L CA 1.807 56.619 54.840 -0.046 0.000 0.748 485 L CB -0.767 41.262 42.059 -0.050 0.000 0.891 485 L HN 0.242 nan 8.230 nan 0.000 0.431 486 E N -1.185 118.796 120.200 -0.365 0.000 2.153 486 E HA -0.224 4.128 4.350 0.003 0.000 0.194 486 E C 2.120 178.534 176.600 -0.310 0.000 0.988 486 E CA 0.917 57.021 56.400 -0.493 0.000 0.811 486 E CB -0.071 29.218 29.700 -0.686 0.000 0.746 486 E HN 0.597 nan 8.360 nan 0.000 0.466 487 Q N 0.125 119.799 119.800 -0.210 0.000 2.181 487 Q HA -0.144 4.198 4.340 0.003 0.000 0.205 487 Q C 2.342 178.333 176.000 -0.014 0.000 0.980 487 Q CA 1.107 56.805 55.803 -0.175 0.000 0.862 487 Q CB -0.000 28.636 28.738 -0.169 0.000 0.905 487 Q HN 0.249 nan 8.270 nan 0.000 0.429 488 V N 0.829 120.764 119.914 0.036 0.000 2.302 488 V HA -0.207 3.915 4.120 0.003 0.000 0.243 488 V C 2.297 178.408 176.094 0.029 0.000 1.036 488 V CA 1.208 63.584 62.300 0.126 0.000 1.020 488 V CB -0.474 31.481 31.823 0.219 0.000 0.657 488 V HN 0.228 nan 8.190 nan 0.000 0.453 489 I N 0.035 120.598 120.570 -0.013 0.000 2.127 489 I HA -0.234 3.938 4.170 0.003 0.000 0.241 489 I C 2.407 178.453 176.117 -0.119 0.000 1.075 489 I CA 1.455 62.707 61.300 -0.081 0.000 1.334 489 I CB -0.583 37.352 38.000 -0.108 0.000 1.040 489 I HN 0.129 nan 8.210 nan 0.000 0.405 490 V N 0.499 120.352 119.914 -0.102 0.000 2.343 490 V HA -0.289 3.833 4.120 0.003 0.000 0.247 490 V C 2.298 178.467 176.094 0.126 0.000 1.051 490 V CA 1.837 64.119 62.300 -0.030 0.000 1.036 490 V CB -0.735 31.007 31.823 -0.135 0.000 0.654 490 V HN 0.336 nan 8.190 nan 0.000 0.451 491 F N 1.283 121.199 119.950 -0.056 0.000 2.113 491 F HA -0.085 4.443 4.527 0.003 0.000 0.297 491 F C 2.460 178.032 175.800 -0.379 0.000 1.103 491 F CA 1.826 59.778 58.000 -0.080 0.000 1.248 491 F CB -0.667 38.329 39.000 -0.007 0.000 0.999 491 F HN 0.023 nan 8.300 nan 0.000 0.475 492 K N 0.646 120.647 120.400 -0.664 0.000 2.044 492 K HA -0.231 4.091 4.320 0.003 0.000 0.210 492 K C 1.785 178.000 176.600 -0.642 0.000 1.049 492 K CA 1.741 57.238 56.287 -1.317 0.000 0.927 492 K CB -0.587 31.247 32.500 -1.110 0.000 0.713 492 K HN 0.255 nan 8.250 nan 0.000 0.443 493 N N 0.860 119.354 118.700 -0.344 0.000 2.120 493 N HA -0.160 4.582 4.740 0.003 0.000 0.188 493 N C 1.747 177.202 175.510 -0.091 0.000 1.024 493 N CA 1.086 54.029 53.050 -0.179 0.000 0.852 493 N CB -0.332 38.099 38.487 -0.094 0.000 1.003 493 N HN 0.267 nan 8.380 nan 0.000 0.424 494 M N 0.059 119.647 119.600 -0.020 0.000 2.108 494 M HA -0.090 4.392 4.480 0.003 0.000 0.261 494 M C 1.310 177.596 176.300 -0.024 0.000 1.066 494 M CA 1.354 56.695 55.300 0.069 0.000 1.107 494 M CB -0.156 32.545 32.600 0.168 0.000 1.356 494 M HN 0.046 nan 8.290 nan 0.000 0.406 495 M N -0.219 119.275 119.600 -0.176 0.000 2.287 495 M HA -0.048 4.434 4.480 0.003 0.000 0.266 495 M C 1.680 177.872 176.300 -0.180 0.000 1.079 495 M CA 1.198 56.362 55.300 -0.226 0.000 1.146 495 M CB -1.111 31.237 32.600 -0.421 0.000 1.374 495 M HN 0.188 nan 8.290 nan 0.000 0.435 496 E N 0.045 120.116 120.200 -0.214 0.000 2.307 496 E HA 0.089 4.441 4.350 0.003 0.000 0.195 496 E C 1.424 177.973 176.600 -0.084 0.000 0.975 496 E CA 0.357 56.669 56.400 -0.147 0.000 0.878 496 E CB -0.258 29.336 29.700 -0.176 0.000 0.845 496 E HN 0.579 nan 8.360 nan 0.000 0.488 500 H N -0.612 118.374 119.070 -0.141 0.000 2.551 500 H HA 0.542 5.100 4.556 0.003 0.000 0.266 500 H C 0.363 175.533 175.328 -0.263 0.000 0.977 500 H CA 0.661 56.569 56.048 -0.233 0.000 1.163 500 H CB -0.225 29.334 29.762 -0.337 0.000 1.381 500 H HN 0.608 nan 8.280 nan 0.000 0.581 501 F N 1.199 121.182 119.950 0.055 0.000 2.412 501 F HA 0.339 4.868 4.527 0.003 0.000 0.348 501 F C 1.191 177.013 175.800 0.037 0.000 1.102 501 F CA -0.356 57.682 58.000 0.064 0.000 1.196 501 F CB 1.623 40.669 39.000 0.076 0.000 1.144 501 F HN 0.250 nan 8.300 nan 0.000 0.541 502 S N 2.383 118.218 115.700 0.225 0.000 2.568 502 S HA 0.254 4.726 4.470 0.003 0.000 0.282 502 S C 1.280 175.943 174.600 0.105 0.000 1.338 502 S CA -0.045 58.231 58.200 0.127 0.000 1.045 502 S CB 1.128 64.393 63.200 0.109 0.000 0.873 502 S HN 0.803 nan 8.310 nan 0.000 0.516 503 K N 3.056 123.493 120.400 0.063 0.000 2.097 503 K HA 0.008 4.330 4.320 0.003 0.000 0.205 503 K C 2.476 179.097 176.600 0.034 0.000 1.050 503 K CA 1.917 58.227 56.287 0.038 0.000 0.938 503 K CB -1.797 30.717 32.500 0.023 0.000 0.718 503 K HN 0.908 nan 8.250 nan 0.000 0.442 504 K N 0.527 120.951 120.400 0.041 0.000 2.148 504 K HA 0.385 4.707 4.320 0.003 0.000 0.204 504 K C 2.615 179.240 176.600 0.042 0.000 1.050 504 K CA 1.524 57.833 56.287 0.037 0.000 0.942 504 K CB -0.955 31.567 32.500 0.036 0.000 0.724 504 K HN 0.693 nan 8.250 nan 0.000 0.446 505 A N 1.557 124.413 122.820 0.061 0.000 1.897 505 A HA -0.090 4.232 4.320 0.003 0.000 0.215 505 A C 2.341 179.940 177.584 0.024 0.000 1.181 505 A CA 1.713 53.787 52.037 0.062 0.000 0.620 505 A CB -0.200 18.872 19.000 0.121 0.000 0.821 505 A HN 0.559 nan 8.150 nan 0.000 0.443 506 K N -0.310 120.103 120.400 0.021 0.000 2.103 506 K HA -0.182 4.140 4.320 0.003 0.000 0.207 506 K C 2.220 178.809 176.600 -0.019 0.000 1.048 506 K CA 1.542 57.815 56.287 -0.023 0.000 0.930 506 K CB -0.588 31.893 32.500 -0.032 0.000 0.716 506 K HN 0.628 nan 8.250 nan 0.000 0.444 507 N N 1.422 120.123 118.700 0.001 0.000 2.216 507 N HA -0.212 4.530 4.740 0.003 0.000 0.183 507 N C 1.862 177.392 175.510 0.034 0.000 1.017 507 N CA 1.263 54.322 53.050 0.015 0.000 0.861 507 N CB -0.454 38.045 38.487 0.020 0.000 0.986 507 N HN 0.334 nan 8.380 nan 0.000 0.428 508 Q N -0.865 118.952 119.800 0.028 0.000 2.079 508 Q HA -0.014 4.328 4.340 0.003 0.000 0.200 508 Q C 2.153 178.171 176.000 0.030 0.000 0.974 508 Q CA 1.345 57.166 55.803 0.030 0.000 0.840 508 Q CB -0.137 28.617 28.738 0.026 0.000 0.898 508 Q HN 0.604 nan 8.270 nan 0.000 0.430 509 L N 0.131 121.363 121.223 0.015 0.000 2.046 509 L HA -0.113 4.229 4.340 0.003 0.000 0.208 509 L C 2.113 179.023 176.870 0.067 0.000 1.077 509 L CA 1.893 56.735 54.840 0.004 0.000 0.747 509 L CB -0.673 41.355 42.059 -0.053 0.000 0.896 509 L HN 0.041 nan 8.230 nan 0.000 0.432 510 S N -0.611 115.142 115.700 0.088 0.000 2.370 510 S HA -0.173 4.299 4.470 0.003 0.000 0.226 510 S C 1.981 176.750 174.600 0.280 0.000 1.033 510 S CA 1.481 59.780 58.200 0.166 0.000 1.011 510 S CB -0.384 62.848 63.200 0.053 0.000 0.852 510 S HN 0.600 nan 8.310 nan 0.000 0.457 511 S N 1.527 117.334 115.700 0.178 0.000 2.399 511 S HA -0.099 4.373 4.470 0.003 0.000 0.231 511 S C 2.261 176.916 174.600 0.092 0.000 1.022 511 S CA 1.229 59.519 58.200 0.150 0.000 0.983 511 S CB -0.357 62.892 63.200 0.081 0.000 0.803 511 S HN 0.770 nan 8.310 nan 0.000 0.480 512 S N 1.405 117.145 115.700 0.068 0.000 2.428 512 S HA 0.108 4.580 4.470 0.003 0.000 0.230 512 S C 1.557 176.171 174.600 0.024 0.000 1.014 512 S CA 0.569 58.780 58.200 0.018 0.000 0.957 512 S CB -0.438 62.761 63.200 -0.002 0.000 0.784 512 S HN 0.464 nan 8.310 nan 0.000 0.499 513 L N 0.524 121.805 121.223 0.096 0.000 2.529 513 L HA 0.389 4.731 4.340 0.003 0.000 0.223 513 L C 0.649 177.550 176.870 0.051 0.000 1.113 513 L CA -0.320 54.578 54.840 0.096 0.000 0.861 513 L CB -0.258 41.893 42.059 0.152 0.000 1.012 513 L HN 0.294 nan 8.230 nan 0.000 0.461 514 L N 0.912 122.112 121.223 -0.037 0.000 2.534 514 L HA -0.053 4.289 4.340 0.003 0.000 0.271 514 L C 0.871 177.601 176.870 -0.235 0.000 1.178 514 L CA 0.770 55.350 54.840 -0.433 0.000 0.907 514 L CB 0.368 42.146 42.059 -0.468 0.000 1.164 514 L HN -0.019 nan 8.230 nan 0.000 0.482 515 I N 2.874 123.311 120.570 -0.221 0.000 3.443 515 I HA 0.225 4.397 4.170 0.003 0.000 0.277 515 I C 0.591 176.653 176.117 -0.092 0.000 1.169 515 I CA 0.449 61.699 61.300 -0.083 0.000 1.419 515 I CB -0.515 37.514 38.000 0.048 0.000 1.331 515 I HN 0.597 nan 8.210 nan 0.000 0.458 516 K N 1.246 121.582 120.400 -0.107 0.000 2.464 516 K HA 0.473 4.795 4.320 0.003 0.000 0.253 516 K C -0.884 175.607 176.600 -0.182 0.000 0.933 516 K CA -0.553 55.677 56.287 -0.095 0.000 0.801 516 K CB 2.629 35.149 32.500 0.034 0.000 1.271 516 K HN -0.114 nan 8.250 nan 0.000 0.430 517 K N 3.065 123.324 120.400 -0.234 0.000 2.513 517 K HA 0.327 4.649 4.320 0.003 0.000 0.251 517 K C -1.563 174.846 176.600 -0.319 0.000 0.939 517 K CA -0.544 55.576 56.287 -0.279 0.000 0.793 517 K CB 1.081 33.465 32.500 -0.192 0.000 1.241 517 K HN 0.913 nan 8.250 nan 0.000 0.431 518 N N 0.626 119.067 118.700 -0.432 0.000 3.387 518 N HA 0.251 4.993 4.740 0.003 0.000 0.322 518 N C 0.683 176.041 175.510 -0.254 0.000 1.588 518 N CA -0.379 52.463 53.050 -0.346 0.000 0.778 518 N CB 0.770 39.021 38.487 -0.394 0.000 1.883 518 N HN 0.362 nan 8.380 nan 0.000 0.628 519 E N -0.929 119.166 120.200 -0.176 0.000 2.153 519 E HA -0.143 4.209 4.350 0.003 0.000 0.194 519 E C 1.971 178.523 176.600 -0.080 0.000 0.988 519 E CA 2.418 58.757 56.400 -0.103 0.000 0.811 519 E CB -1.075 28.585 29.700 -0.067 0.000 0.746 519 E HN 0.731 nan 8.360 nan 0.000 0.466 520 K N -0.901 119.444 120.400 -0.092 0.000 2.276 520 K HA 0.421 4.743 4.320 0.003 0.000 0.198 520 K C 0.801 177.480 176.600 0.132 0.000 1.052 520 K CA 1.058 57.365 56.287 0.034 0.000 0.984 520 K CB -0.047 32.542 32.500 0.149 0.000 0.836 520 K HN 0.944 nan 8.250 nan 0.000 0.490 521 Y N -3.019 117.275 120.300 -0.010 0.000 2.713 521 Y HA 0.666 5.218 4.550 0.003 0.000 0.335 521 Y C -1.476 174.426 175.900 0.004 0.000 1.222 521 Y CA -1.732 56.377 58.100 0.014 0.000 1.061 521 Y CB 0.897 39.371 38.460 0.023 0.000 1.314 521 Y HN -0.021 nan 8.280 nan 0.000 0.453 522 E N 1.788 122.137 120.200 0.247 0.000 2.199 522 E HA 0.507 4.859 4.350 0.003 0.000 0.265 522 E C -1.928 174.813 176.600 0.235 0.000 0.882 522 E CA -1.024 55.437 56.400 0.102 0.000 0.759 522 E CB 2.892 32.670 29.700 0.130 0.000 1.148 522 E HN 0.617 nan 8.360 nan 0.000 0.412 523 L N 3.779 125.059 121.223 0.096 0.000 2.313 523 L HA 0.473 4.815 4.340 0.003 0.000 0.283 523 L C -1.828 174.960 176.870 -0.137 0.000 1.013 523 L CA -0.357 54.571 54.840 0.147 0.000 0.816 523 L CB 0.451 42.664 42.059 0.257 0.000 1.236 523 L HN 0.405 nan 8.230 nan 0.000 0.419 524 Y N 3.454 123.651 120.300 -0.173 0.000 2.485 524 Y HA 0.912 5.463 4.550 0.003 0.000 0.345 524 Y C 0.629 176.345 175.900 -0.308 0.000 0.998 524 Y CA -0.294 57.587 58.100 -0.365 0.000 1.059 524 Y CB 2.499 40.358 38.460 -1.001 0.000 1.234 524 Y HN 0.805 nan 8.280 nan 0.000 0.461 525 G N 1.569 110.338 108.800 -0.052 0.000 2.356 525 G HA2 0.482 4.444 3.960 0.003 0.000 0.294 525 G HA3 0.482 4.444 3.960 0.003 0.000 0.294 525 G C -2.360 172.475 174.900 -0.108 0.000 1.423 525 G CA -1.055 43.878 45.100 -0.278 0.000 0.806 525 G HN 0.426 nan 8.290 nan 0.000 0.527 526 K N 0.319 120.579 120.400 -0.233 0.000 2.535 526 K HA 0.709 5.031 4.320 0.003 0.000 0.250 526 K C 0.347 177.041 176.600 0.155 0.000 0.948 526 K CA -0.184 56.083 56.287 -0.033 0.000 0.796 526 K CB 1.430 33.806 32.500 -0.206 0.000 1.216 526 K HN 0.953 nan 8.250 nan 0.000 0.432 527 T N -0.090 114.640 114.554 0.293 0.000 2.849 527 T HA 0.770 5.122 4.350 0.003 0.000 0.284 527 T C 0.400 175.204 174.700 0.174 0.000 1.004 527 T CA -0.544 61.744 62.100 0.314 0.000 1.021 527 T CB 1.409 70.384 68.868 0.177 0.000 1.013 527 T HN 0.609 nan 8.240 nan 0.000 0.527 528 G N 0.031 108.979 108.800 0.246 0.000 2.731 528 G HA2 0.571 4.533 3.960 0.003 0.000 0.298 528 G HA3 0.571 4.533 3.960 0.003 0.000 0.298 528 G C -1.200 173.834 174.900 0.225 0.000 1.424 528 G CA -0.777 44.484 45.100 0.269 0.000 1.029 528 G HN 0.835 nan 8.290 nan 0.000 0.518 529 T N 0.465 115.111 114.554 0.153 0.000 2.928 529 T HA 0.705 5.057 4.350 0.003 0.000 0.296 529 T C 0.116 174.895 174.700 0.131 0.000 1.000 529 T CA -0.391 61.739 62.100 0.051 0.000 0.989 529 T CB 1.900 70.733 68.868 -0.058 0.000 1.005 529 T HN 0.926 nan 8.240 nan 0.000 0.442 530 G N 1.648 110.525 108.800 0.129 0.000 2.448 530 G HA2 0.791 4.753 3.960 0.003 0.000 0.324 530 G HA3 0.791 4.753 3.960 0.003 0.000 0.324 530 G C -1.387 173.637 174.900 0.206 0.000 1.203 530 G CA -0.630 44.572 45.100 0.169 0.000 0.954 530 G HN 0.822 nan 8.290 nan 0.000 0.480 531 I N 0.770 121.457 120.570 0.194 0.000 2.533 531 I HA 0.760 4.932 4.170 0.003 0.000 0.290 531 I C -0.793 175.394 176.117 0.117 0.000 1.056 531 I CA -0.851 60.559 61.300 0.182 0.000 1.057 531 I CB 1.727 39.840 38.000 0.188 0.000 1.240 531 I HN 0.626 nan 8.210 nan 0.000 0.423 532 V N 3.506 123.476 119.914 0.092 0.000 2.888 532 V HA 0.587 4.709 4.120 0.003 0.000 0.309 532 V C 0.518 176.641 176.094 0.048 0.000 1.114 532 V CA -0.210 62.131 62.300 0.070 0.000 0.940 532 V CB 1.519 33.388 31.823 0.077 0.000 1.021 532 V HN 1.048 nan 8.190 nan 0.000 0.426 533 N N 1.887 120.608 118.700 0.036 0.000 2.696 533 N HA 0.212 4.954 4.740 0.003 0.000 0.249 533 N C 2.405 177.919 175.510 0.007 0.000 1.090 533 N CA 2.418 55.481 53.050 0.022 0.000 0.716 533 N CB -1.345 37.157 38.487 0.024 0.000 1.020 533 N HN 3.074 nan 8.380 nan 0.000 0.548 534 G N -4.734 104.067 108.800 0.001 0.000 2.179 534 G HA2 0.349 4.311 3.960 0.003 0.000 0.260 534 G HA3 0.349 4.311 3.960 0.003 0.000 0.260 534 G C 0.282 175.140 174.900 -0.070 0.000 0.977 534 G CA 1.994 47.075 45.100 -0.031 0.000 0.641 534 G HN 2.270 nan 8.290 nan 0.000 0.533 535 K N -0.220 120.158 120.400 -0.036 0.000 2.259 535 K HA 0.756 5.078 4.320 0.003 0.000 0.252 535 K C -0.101 176.521 176.600 0.037 0.000 0.936 535 K CA -0.854 55.403 56.287 -0.050 0.000 0.810 535 K CB 0.865 33.361 32.500 -0.007 0.000 1.143 535 K HN 0.485 nan 8.250 nan 0.000 0.427 536 Y N 2.530 122.837 120.300 0.012 0.000 2.632 536 Y HA -0.030 4.522 4.550 0.003 0.000 0.329 536 Y C 1.539 177.434 175.900 -0.009 0.000 1.174 536 Y CA 0.161 58.264 58.100 0.005 0.000 1.469 536 Y CB 0.838 39.293 38.460 -0.009 0.000 1.242 536 Y HN 0.958 nan 8.280 nan 0.000 0.540 537 N N 1.416 120.210 118.700 0.157 0.000 2.145 537 N HA 0.007 4.749 4.740 0.003 0.000 0.219 537 N C -0.897 174.598 175.510 -0.026 0.000 1.266 537 N CA 0.053 53.143 53.050 0.067 0.000 0.902 537 N CB 0.562 39.102 38.487 0.087 0.000 1.078 537 N HN 0.547 nan 8.380 nan 0.000 0.513 538 N N 0.107 118.762 118.700 -0.075 0.000 2.875 538 N HA 0.326 5.068 4.740 0.003 0.000 0.253 538 N C -1.495 173.839 175.510 -0.292 0.000 1.296 538 N CA -0.199 52.722 53.050 -0.215 0.000 0.816 538 N CB 1.208 39.698 38.487 0.005 0.000 1.504 538 N HN 0.237 nan 8.380 nan 0.000 0.582 539 G N 1.347 109.817 108.800 -0.550 0.000 2.388 539 G HA2 0.691 4.653 3.960 0.003 0.000 0.330 539 G HA3 0.691 4.653 3.960 0.003 0.000 0.330 539 G C -1.319 173.325 174.900 -0.427 0.000 1.142 539 G CA -0.456 44.415 45.100 -0.382 0.000 0.908 539 G HN 0.354 nan 8.290 nan 0.000 0.473 540 W N 0.360 121.656 121.300 -0.007 0.000 3.127 540 W HA 0.629 5.292 4.660 0.004 0.000 0.330 540 W C -1.494 175.164 176.519 0.231 0.000 1.187 540 W CA -0.865 56.550 57.345 0.117 0.000 1.198 540 W CB 2.620 32.167 29.460 0.145 0.000 1.408 540 W HN 0.417 nan 8.180 nan 0.000 0.529 541 F N 3.030 123.223 119.950 0.405 0.000 2.617 541 F HA 0.710 5.239 4.527 0.003 0.000 0.325 541 F C -1.561 174.418 175.800 0.297 0.000 1.179 541 F CA -1.333 56.839 58.000 0.287 0.000 0.965 541 F CB 0.877 40.035 39.000 0.263 0.000 1.232 541 F HN 0.027 nan 8.300 nan 0.000 0.461 542 V N 5.717 125.437 119.914 -0.323 0.000 2.540 542 V HA 0.986 5.108 4.120 0.003 0.000 0.302 542 V C 0.056 175.715 176.094 -0.724 0.000 1.035 542 V CA -0.003 62.043 62.300 -0.424 0.000 0.873 542 V CB 1.006 32.641 31.823 -0.314 0.000 0.992 542 V HN 1.063 nan 8.190 nan 0.000 0.428 543 G N 3.274 111.494 108.800 -0.966 0.000 2.500 543 G HA2 0.673 4.635 3.960 0.003 0.000 0.299 543 G HA3 0.673 4.635 3.960 0.003 0.000 0.299 543 G C -1.866 172.610 174.900 -0.707 0.000 1.242 543 G CA -0.233 44.437 45.100 -0.718 0.000 0.859 543 G HN 0.977 nan 8.290 nan 0.000 0.481 544 Y N -2.223 117.854 120.300 -0.372 0.000 2.609 544 Y HA 0.790 5.341 4.550 0.003 0.000 0.336 544 Y C -1.056 174.988 175.900 0.240 0.000 1.129 544 Y CA -1.612 56.334 58.100 -0.257 0.000 1.040 544 Y CB 1.448 39.305 38.460 -1.004 0.000 1.310 544 Y HN 0.512 nan 8.280 nan 0.000 0.460 545 V N 3.605 123.762 119.914 0.405 0.000 2.604 545 V HA 0.516 4.638 4.120 0.003 0.000 0.305 545 V C -0.446 175.869 176.094 0.368 0.000 1.043 545 V CA -0.853 61.673 62.300 0.376 0.000 0.888 545 V CB 1.863 33.839 31.823 0.255 0.000 0.995 545 V HN 0.736 nan 8.190 nan 0.000 0.429 546 I N 4.320 125.105 120.570 0.358 0.000 2.362 546 I HA 0.521 4.694 4.170 0.003 0.000 0.289 546 I C 0.527 176.797 176.117 0.256 0.000 0.994 546 I CA -0.139 61.323 61.300 0.270 0.000 1.158 546 I CB 2.042 40.195 38.000 0.255 0.000 1.315 546 I HN 0.818 nan 8.210 nan 0.000 0.451 547 T N 0.892 115.576 114.554 0.216 0.000 2.870 547 T HA 0.326 4.678 4.350 0.003 0.000 0.277 547 T C 0.790 175.510 174.700 0.034 0.000 1.000 547 T CA -0.796 61.405 62.100 0.169 0.000 0.982 547 T CB 1.221 70.228 68.868 0.230 0.000 1.249 547 T HN 0.413 nan 8.240 nan 0.000 0.589 548 N N -0.374 118.253 118.700 -0.121 0.000 2.494 548 N HA 0.008 4.750 4.740 0.003 0.000 0.182 548 N C 1.066 176.385 175.510 -0.318 0.000 1.076 548 N CA 0.807 53.697 53.050 -0.268 0.000 0.908 548 N CB -0.246 38.006 38.487 -0.391 0.000 0.967 548 N HN 0.711 nan 8.380 nan 0.000 0.449 549 H N -1.853 117.260 119.070 0.072 0.000 2.885 549 H HA 0.255 4.813 4.556 0.004 0.000 0.260 549 H C -0.250 175.079 175.328 0.002 0.000 0.985 549 H CA -0.211 55.864 56.048 0.046 0.000 1.210 549 H CB 1.022 30.823 29.762 0.064 0.000 1.466 549 H HN -0.015 nan 8.280 nan 0.000 0.493 550 D N -0.387 120.056 120.400 0.072 0.000 2.792 550 D HA 0.230 4.872 4.640 0.003 0.000 0.335 550 D C -1.473 174.726 176.300 -0.168 0.000 1.353 550 D CA -0.727 53.189 54.000 -0.139 0.000 0.839 550 D CB 1.647 42.230 40.800 -0.361 0.000 1.396 550 D HN -0.003 nan 8.370 nan 0.000 0.479 551 K N 0.986 121.175 120.400 -0.353 0.000 2.482 551 K HA 0.517 4.839 4.320 0.003 0.000 0.251 551 K C -1.715 174.696 176.600 -0.315 0.000 0.936 551 K CA -0.577 55.601 56.287 -0.181 0.000 0.791 551 K CB 1.161 33.606 32.500 -0.093 0.000 1.213 551 K HN 0.352 nan 8.250 nan 0.000 0.428 552 Y N 2.434 122.769 120.300 0.059 0.000 2.361 552 Y HA 0.351 4.903 4.550 0.003 0.000 0.337 552 Y C -0.892 175.085 175.900 0.129 0.000 0.965 552 Y CA -0.779 57.409 58.100 0.147 0.000 1.091 552 Y CB 1.301 39.864 38.460 0.170 0.000 1.182 552 Y HN 0.422 nan 8.280 nan 0.000 0.450 553 Y N 4.061 124.590 120.300 0.383 0.000 2.352 553 Y HA 0.571 5.123 4.550 0.003 0.000 0.326 553 Y C -0.269 175.816 175.900 0.309 0.000 1.166 553 Y CA -0.884 57.363 58.100 0.245 0.000 1.182 553 Y CB 1.069 39.591 38.460 0.103 0.000 1.216 553 Y HN 0.519 nan 8.280 nan 0.000 0.474 554 F N -0.315 119.826 119.950 0.319 0.000 2.711 554 F HA 0.960 5.489 4.527 0.004 0.000 0.313 554 F C -1.517 174.369 175.800 0.144 0.000 1.141 554 F CA -1.715 56.382 58.000 0.162 0.000 0.941 554 F CB 1.206 40.306 39.000 0.168 0.000 1.349 554 F HN 0.518 nan 8.300 nan 0.000 0.464 555 A N 0.781 123.723 122.820 0.205 0.000 2.566 555 A HA 0.714 5.036 4.320 0.003 0.000 0.297 555 A C -1.477 176.379 177.584 0.454 0.000 1.059 555 A CA -0.657 51.556 52.037 0.293 0.000 0.691 555 A CB 1.450 20.577 19.000 0.211 0.000 1.282 555 A HN 0.889 nan 8.150 nan 0.000 0.401 556 T N 2.484 117.406 114.554 0.614 0.000 2.807 556 T HA 0.570 4.922 4.350 0.003 0.000 0.279 556 T C -0.891 174.104 174.700 0.491 0.000 0.993 556 T CA -0.214 62.259 62.100 0.622 0.000 0.970 556 T CB 0.735 69.951 68.868 0.581 0.000 0.950 556 T HN 0.659 nan 8.240 nan 0.000 0.441 557 H N 3.590 122.828 119.070 0.280 0.000 2.538 557 H HA 0.583 5.141 4.556 0.003 0.000 0.353 557 H C -1.530 173.765 175.328 -0.055 0.000 1.109 557 H CA -0.782 55.188 56.048 -0.131 0.000 1.192 557 H CB 1.093 30.577 29.762 -0.464 0.000 1.555 557 H HN 0.431 nan 8.280 nan 0.000 0.518 558 L N 3.701 124.326 121.223 -0.996 0.000 2.362 558 L HA 0.195 4.537 4.340 0.003 0.000 0.275 558 L C 0.779 177.197 176.870 -0.754 0.000 0.998 558 L CA -0.456 54.064 54.840 -0.533 0.000 0.820 558 L CB 2.200 44.075 42.059 -0.306 0.000 1.270 558 L HN 0.684 nan 8.230 nan 0.000 0.415 559 S N -1.510 114.001 115.700 -0.314 0.000 2.578 559 S HA 0.334 4.806 4.470 0.003 0.000 0.228 559 S C 0.148 174.716 174.600 -0.053 0.000 1.022 559 S CA 0.283 58.371 58.200 -0.188 0.000 0.967 559 S CB 0.236 63.391 63.200 -0.075 0.000 0.914 559 S HN 0.715 nan 8.310 nan 0.000 0.515 560 D N -1.074 119.317 120.400 -0.014 0.000 2.615 560 D HA 0.644 5.286 4.640 0.003 0.000 0.267 560 D C 0.583 176.906 176.300 0.038 0.000 1.236 560 D CA -0.287 53.729 54.000 0.027 0.000 0.839 560 D CB 0.448 41.277 40.800 0.048 0.000 1.380 560 D HN 1.032 nan 8.370 nan 0.000 0.433 561 G N -1.182 107.645 108.800 0.045 0.000 3.226 561 G HA2 0.368 4.330 3.960 0.003 0.000 0.270 561 G HA3 0.368 4.330 3.960 0.003 0.000 0.270 561 G C 0.809 175.742 174.900 0.054 0.000 1.592 561 G CA 1.489 46.616 45.100 0.046 0.000 1.055 561 G HN 1.921 nan 8.290 nan 0.000 0.582 562 K N 1.657 122.085 120.400 0.048 0.000 2.842 562 K HA 0.765 5.087 4.320 0.003 0.000 0.176 562 K C -2.132 174.475 176.600 0.012 0.000 1.080 562 K CA -0.304 56.039 56.287 0.095 0.000 0.954 562 K CB 1.383 33.933 32.500 0.082 0.000 1.203 562 K HN 0.697 nan 8.250 nan 0.000 0.611 563 P HA 0.063 nan 4.420 nan 0.000 0.235 563 P C -0.242 176.892 177.300 -0.278 0.000 1.765 563 P CA 0.256 63.269 63.100 -0.145 0.000 1.034 563 P CB -0.617 30.994 31.700 -0.148 0.000 1.984 564 S N -0.489 114.983 115.700 -0.380 0.000 2.651 564 S HA 0.552 5.024 4.470 0.003 0.000 0.291 564 S C 1.728 176.146 174.600 -0.302 0.000 1.141 564 S CA -0.262 57.593 58.200 -0.576 0.000 1.027 564 S CB 1.336 64.078 63.200 -0.763 0.000 1.043 564 S HN 0.174 nan 8.310 nan 0.000 0.530 565 G N 0.757 109.427 108.800 -0.217 0.000 2.432 565 G HA2 -0.091 3.871 3.960 0.003 0.000 0.219 565 G HA3 -0.091 3.871 3.960 0.003 0.000 0.219 565 G C 1.512 176.341 174.900 -0.118 0.000 1.135 565 G CA 0.990 46.053 45.100 -0.062 0.000 0.767 565 G HN 1.020 nan 8.290 nan 0.000 0.550 566 K N 0.964 121.260 120.400 -0.173 0.000 2.057 566 K HA -0.076 4.246 4.320 0.003 0.000 0.207 566 K C 2.204 178.685 176.600 -0.199 0.000 1.049 566 K CA 1.758 57.936 56.287 -0.182 0.000 0.931 566 K CB -0.808 31.605 32.500 -0.144 0.000 0.714 566 K HN 0.356 nan 8.250 nan 0.000 0.440 567 N N 0.067 118.655 118.700 -0.188 0.000 2.300 567 N HA 0.049 4.791 4.740 0.003 0.000 0.179 567 N C 2.068 177.457 175.510 -0.201 0.000 1.016 567 N CA 1.313 54.253 53.050 -0.183 0.000 0.876 567 N CB -0.162 38.230 38.487 -0.159 0.000 0.979 567 N HN 0.508 nan 8.380 nan 0.000 0.432 568 A N 0.946 123.671 122.820 -0.159 0.000 1.933 568 A HA -0.161 4.161 4.320 0.003 0.000 0.218 568 A C 2.141 179.695 177.584 -0.049 0.000 1.175 568 A CA 1.515 53.512 52.037 -0.067 0.000 0.628 568 A CB -0.455 18.583 19.000 0.064 0.000 0.814 568 A HN 0.419 nan 8.150 nan 0.000 0.444 569 E N -0.278 119.765 120.200 -0.261 0.000 2.072 569 E HA -0.100 4.252 4.350 0.003 0.000 0.191 569 E C 2.234 178.596 176.600 -0.397 0.000 0.985 569 E CA 1.328 57.316 56.400 -0.686 0.000 0.801 569 E CB -0.416 28.649 29.700 -1.058 0.000 0.750 569 E HN 0.451 nan 8.360 nan 0.000 0.452 570 L N 0.867 121.912 121.223 -0.298 0.000 2.046 570 L HA -0.097 4.245 4.340 0.003 0.000 0.208 570 L C 2.586 179.313 176.870 -0.237 0.000 1.077 570 L CA 2.043 56.740 54.840 -0.238 0.000 0.747 570 L CB -1.307 40.631 42.059 -0.201 0.000 0.896 570 L HN 0.241 nan 8.230 nan 0.000 0.432 571 I N -0.530 119.880 120.570 -0.266 0.000 2.252 571 I HA -0.255 3.917 4.170 0.003 0.000 0.245 571 I C 2.892 178.837 176.117 -0.285 0.000 1.102 571 I CA 1.583 62.672 61.300 -0.351 0.000 1.385 571 I CB -0.267 37.384 38.000 -0.582 0.000 1.064 571 I HN 0.432 nan 8.210 nan 0.000 0.414 572 S N 0.421 116.042 115.700 -0.131 0.000 2.368 572 S HA -0.218 4.254 4.470 0.003 0.000 0.225 572 S C 2.364 176.826 174.600 -0.230 0.000 1.030 572 S CA 1.672 59.848 58.200 -0.041 0.000 0.999 572 S CB -0.571 62.832 63.200 0.338 0.000 0.844 572 S HN 0.643 nan 8.310 nan 0.000 0.459 573 E N 1.452 121.527 120.200 -0.208 0.000 2.106 573 E HA -0.132 4.220 4.350 0.003 0.000 0.192 573 E C 2.094 178.539 176.600 -0.257 0.000 0.984 573 E CA 1.831 58.090 56.400 -0.235 0.000 0.806 573 E CB -1.358 28.231 29.700 -0.184 0.000 0.750 573 E HN 0.709 nan 8.360 nan 0.000 0.458 574 K N 0.494 120.745 120.400 -0.248 0.000 2.057 574 K HA 0.141 4.463 4.320 0.003 0.000 0.206 574 K C 2.293 178.725 176.600 -0.280 0.000 1.050 574 K CA 1.290 57.436 56.287 -0.235 0.000 0.935 574 K CB -0.643 31.727 32.500 -0.216 0.000 0.715 574 K HN 0.528 nan 8.250 nan 0.000 0.439 575 I N 0.436 120.784 120.570 -0.371 0.000 2.202 575 I HA -0.194 3.978 4.170 0.003 0.000 0.242 575 I C 2.539 178.387 176.117 -0.449 0.000 1.091 575 I CA 1.071 62.082 61.300 -0.482 0.000 1.368 575 I CB -0.215 37.275 38.000 -0.851 0.000 1.058 575 I HN 0.185 nan 8.210 nan 0.000 0.410 576 L N 1.128 122.081 121.223 -0.451 0.000 2.079 576 L HA -0.270 4.072 4.340 0.003 0.000 0.210 576 L C 3.123 179.776 176.870 -0.362 0.000 1.081 576 L CA 1.944 56.534 54.840 -0.416 0.000 0.752 576 L CB -1.067 40.702 42.059 -0.484 0.000 0.896 576 L HN 0.259 nan 8.230 nan 0.000 0.433 577 K N 0.407 120.621 120.400 -0.311 0.000 2.026 577 K HA -0.174 4.148 4.320 0.003 0.000 0.208 577 K C 2.201 178.681 176.600 -0.200 0.000 1.048 577 K CA 1.862 58.005 56.287 -0.239 0.000 0.929 577 K CB -1.585 30.801 32.500 -0.189 0.000 0.713 577 K HN 0.507 nan 8.250 nan 0.000 0.439 578 E N 0.822 120.900 120.200 -0.204 0.000 2.077 578 E HA -0.051 4.301 4.350 0.003 0.000 0.193 578 E C 2.030 178.531 176.600 -0.164 0.000 0.989 578 E CA 1.555 57.856 56.400 -0.166 0.000 0.800 578 E CB -0.585 29.015 29.700 -0.167 0.000 0.746 578 E HN 0.703 nan 8.360 nan 0.000 0.452 579 M N -0.970 118.501 119.600 -0.216 0.000 2.630 579 M HA 0.217 4.699 4.480 0.003 0.000 0.254 579 M C 1.886 178.055 176.300 -0.219 0.000 1.092 579 M CA 0.871 56.039 55.300 -0.219 0.000 1.087 579 M CB 0.476 32.910 32.600 -0.276 0.000 1.453 579 M HN 0.558 nan 8.290 nan 0.000 0.509 580 G N -0.214 108.466 108.800 -0.201 0.000 2.157 580 G HA2 -0.290 3.672 3.960 0.003 0.000 0.248 580 G HA3 -0.290 3.672 3.960 0.003 0.000 0.248 580 G C 0.763 175.546 174.900 -0.195 0.000 0.979 580 G CA 0.354 45.360 45.100 -0.156 0.000 0.650 580 G HN 0.477 nan 8.290 nan 0.000 0.529 581 V N -0.923 118.786 119.914 -0.342 0.000 2.970 581 V HA 0.587 4.709 4.120 0.003 0.000 0.260 581 V C 2.076 177.968 176.094 -0.336 0.000 1.100 581 V CA 2.912 64.942 62.300 -0.450 0.000 1.122 581 V CB -0.468 30.925 31.823 -0.717 0.000 0.721 581 V HN 1.788 nan 8.190 nan 0.000 0.483 582 L N 0.000 121.020 121.223 -0.338 0.000 2.949 582 L HA 0.000 4.342 4.340 0.003 0.000 0.249 582 L CA 0.000 54.623 54.840 -0.363 0.000 0.813 582 L CB 0.000 41.740 42.059 -0.531 0.000 0.961 582 L HN 0.000 nan 8.230 nan 0.000 0.502