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 1jn5_1_B DATA FIRST_RESID 370 DATA SEQUENCE APPCKGSYFG TENLKSLVLH FLQQYYAIYD SGDRQGLLDA YHDGACCSLS DATA SEQUENCE IPFIXXXXAR SSLAEYFKDS RNVKKLKDPT LRFRLLKHTR LNVVAFLNEL DATA SEQUENCE PKTQHDVNSF VVDISAQTST LLCFSVNGVF KEVDGKSRDS LRAFTRTFIA DATA SEQUENCE VPASNSGLCI VNDELFVRNA SSEEIQRAFA MPAPTP 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 370 A HA 0.000 nan 4.320 nan 0.000 0.244 370 A C 0.000 177.575 177.584 -0.015 0.000 1.274 370 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 370 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 371 P HA 0.317 nan 4.420 nan 0.000 0.264 371 P C -2.490 174.801 177.300 -0.015 0.000 1.173 371 P CA 0.060 63.148 63.100 -0.019 0.000 0.761 371 P CB -0.055 31.628 31.700 -0.028 0.000 0.794 372 P HA 0.105 nan 4.420 nan 0.000 0.276 372 P C -0.588 176.708 177.300 -0.006 0.000 1.253 372 P CA -0.344 62.753 63.100 -0.005 0.000 0.766 372 P CB 0.303 32.004 31.700 0.001 0.000 0.845 373 C N 4.918 124.214 119.300 -0.007 0.000 2.592 373 C HA 0.045 4.506 4.460 0.001 0.000 0.408 373 C C 1.131 176.121 174.990 0.001 0.000 1.436 373 C CA 0.111 59.124 59.018 -0.008 0.000 1.595 373 C CB -1.542 26.192 27.740 -0.009 0.000 2.487 373 C HN 0.522 nan 8.230 nan 0.000 0.610 374 K N 2.055 122.457 120.400 0.003 0.000 2.280 374 K HA 0.644 4.965 4.320 0.001 0.000 0.234 374 K C 0.807 177.417 176.600 0.017 0.000 1.028 374 K CA -0.482 55.816 56.287 0.018 0.000 0.882 374 K CB 1.319 33.837 32.500 0.031 0.000 1.194 374 K HN 0.726 nan 8.250 nan 0.000 0.458 375 G N 0.012 108.828 108.800 0.027 0.000 2.582 375 G HA2 0.103 4.064 3.960 0.001 0.000 0.232 375 G HA3 0.103 4.064 3.960 0.001 0.000 0.232 375 G C -0.509 174.388 174.900 -0.006 0.000 1.458 375 G CA -0.573 44.538 45.100 0.020 0.000 1.062 375 G HN 0.484 nan 8.290 nan 0.000 0.566 376 S N -0.835 114.840 115.700 -0.042 0.000 2.593 376 S HA 0.023 4.494 4.470 0.001 0.000 0.303 376 S C -0.797 173.612 174.600 -0.320 0.000 1.267 376 S CA 0.600 58.660 58.200 -0.233 0.000 1.047 376 S CB 0.012 63.042 63.200 -0.283 0.000 0.777 376 S HN 0.448 nan 8.310 nan 0.000 0.498 377 Y N 2.510 122.461 120.300 -0.582 0.000 2.338 377 Y HA 0.516 5.067 4.550 0.001 0.000 0.333 377 Y C -0.513 175.034 175.900 -0.589 0.000 0.968 377 Y CA -1.107 56.748 58.100 -0.408 0.000 1.123 377 Y CB 0.646 38.993 38.460 -0.189 0.000 1.165 377 Y HN 0.628 nan 8.280 nan 0.000 0.452 378 F N 2.486 122.026 119.950 -0.683 0.000 2.740 378 F HA 0.307 4.835 4.527 0.001 0.000 0.304 378 F C 1.803 177.281 175.800 -0.538 0.000 1.098 378 F CA 0.513 58.247 58.000 -0.445 0.000 1.258 378 F CB 0.849 39.705 39.000 -0.240 0.000 1.061 378 F HN 0.809 nan 8.300 nan 0.000 0.598 379 G N 0.745 109.116 108.800 -0.714 0.000 3.909 379 G HA2 -0.308 3.653 3.960 0.001 0.000 0.218 379 G HA3 -0.308 3.653 3.960 0.001 0.000 0.218 379 G C 0.474 175.309 174.900 -0.107 0.000 1.404 379 G CA 0.454 45.346 45.100 -0.346 0.000 0.905 379 G HN 0.540 nan 8.290 nan 0.000 0.589 380 T N -1.931 112.591 114.554 -0.052 0.000 2.876 380 T HA 0.708 5.059 4.350 0.001 0.000 0.289 380 T C 0.606 175.277 174.700 -0.050 0.000 1.014 380 T CA 0.447 62.527 62.100 -0.033 0.000 0.986 380 T CB 2.483 71.338 68.868 -0.022 0.000 1.021 380 T HN 0.158 nan 8.240 nan 0.000 0.458 381 E N 1.433 121.597 120.200 -0.061 0.000 2.265 381 E HA -0.077 4.274 4.350 0.001 0.000 0.196 381 E C 1.826 178.354 176.600 -0.121 0.000 0.996 381 E CA 1.150 57.487 56.400 -0.104 0.000 0.832 381 E CB -0.318 29.335 29.700 -0.078 0.000 0.756 381 E HN 0.822 nan 8.360 nan 0.000 0.491 382 N N 0.060 118.710 118.700 -0.083 0.000 2.058 382 N HA -0.130 4.611 4.740 0.001 0.000 0.191 382 N C 1.461 176.914 175.510 -0.095 0.000 1.037 382 N CA 0.992 53.995 53.050 -0.079 0.000 0.848 382 N CB -0.028 38.428 38.487 -0.052 0.000 1.021 382 N HN 0.098 nan 8.380 nan 0.000 0.422 383 L N 0.413 121.587 121.223 -0.082 0.000 2.217 383 L HA -0.052 4.289 4.340 0.001 0.000 0.211 383 L C 2.488 179.268 176.870 -0.149 0.000 1.107 383 L CA 0.677 55.468 54.840 -0.082 0.000 0.783 383 L CB -0.334 41.711 42.059 -0.024 0.000 0.919 383 L HN 0.279 nan 8.230 nan 0.000 0.442 384 K N 0.374 120.619 120.400 -0.257 0.000 2.002 384 K HA -0.213 4.107 4.320 0.001 0.000 0.209 384 K C 2.411 178.710 176.600 -0.501 0.000 1.048 384 K CA 1.898 57.761 56.287 -0.706 0.000 0.930 384 K CB -0.111 31.859 32.500 -0.883 0.000 0.714 384 K HN 0.295 nan 8.250 nan 0.000 0.438 385 S N 1.026 116.546 115.700 -0.299 0.000 2.383 385 S HA -0.167 4.303 4.470 0.001 0.000 0.227 385 S C 2.061 176.601 174.600 -0.100 0.000 1.026 385 S CA 1.076 59.167 58.200 -0.181 0.000 0.981 385 S CB -0.510 62.610 63.200 -0.134 0.000 0.818 385 S HN 0.382 nan 8.310 nan 0.000 0.472 386 L N 1.953 123.111 121.223 -0.109 0.000 1.955 386 L HA 0.012 4.353 4.340 0.001 0.000 0.213 386 L C 2.515 179.373 176.870 -0.020 0.000 1.072 386 L CA 1.894 56.700 54.840 -0.058 0.000 0.755 386 L CB -1.085 40.923 42.059 -0.085 0.000 0.888 386 L HN 0.226 nan 8.230 nan 0.000 0.432 387 V N -0.110 119.725 119.914 -0.131 0.000 2.287 387 V HA -0.315 3.805 4.120 0.001 0.000 0.248 387 V C 2.676 178.761 176.094 -0.015 0.000 1.053 387 V CA 2.119 64.298 62.300 -0.202 0.000 1.027 387 V CB -0.564 31.018 31.823 -0.401 0.000 0.646 387 V HN 0.489 nan 8.190 nan 0.000 0.447 388 L N -0.668 120.531 121.223 -0.041 0.000 2.083 388 L HA -0.232 4.109 4.340 0.001 0.000 0.209 388 L C 2.539 179.449 176.870 0.067 0.000 1.083 388 L CA 2.082 56.936 54.840 0.024 0.000 0.752 388 L CB -0.732 41.282 42.059 -0.076 0.000 0.899 388 L HN 0.509 nan 8.230 nan 0.000 0.433 389 H N -0.336 118.730 119.070 -0.008 0.000 2.326 389 H HA -0.266 4.290 4.556 0.001 0.000 0.301 389 H C 2.011 177.364 175.328 0.041 0.000 1.081 389 H CA 1.922 57.975 56.048 0.009 0.000 1.334 389 H CB -0.207 29.555 29.762 0.000 0.000 1.385 389 H HN 0.251 nan 8.280 nan 0.000 0.504 390 F N 0.866 120.806 119.950 -0.017 0.000 2.126 390 F HA -0.192 4.336 4.527 0.001 0.000 0.299 390 F C 1.860 177.636 175.800 -0.041 0.000 1.096 390 F CA 1.558 59.521 58.000 -0.062 0.000 1.255 390 F CB -0.498 38.447 39.000 -0.092 0.000 0.997 390 F HN 0.201 nan 8.300 nan 0.000 0.479 391 L N -0.141 120.980 121.223 -0.170 0.000 2.141 391 L HA -0.197 4.144 4.340 0.001 0.000 0.209 391 L C 2.615 179.519 176.870 0.057 0.000 1.094 391 L CA 0.824 55.645 54.840 -0.033 0.000 0.763 391 L CB -0.858 41.397 42.059 0.327 0.000 0.908 391 L HN 0.214 nan 8.230 nan 0.000 0.437 392 Q N -0.165 119.604 119.800 -0.052 0.000 2.020 392 Q HA -0.230 4.111 4.340 0.001 0.000 0.202 392 Q C 2.192 178.118 176.000 -0.124 0.000 0.982 392 Q CA 1.390 57.152 55.803 -0.069 0.000 0.838 392 Q CB -0.430 28.227 28.738 -0.135 0.000 0.899 392 Q HN 0.419 nan 8.270 nan 0.000 0.423 393 Q N 0.107 119.745 119.800 -0.270 0.000 2.050 393 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 393 Q C 2.008 177.867 176.000 -0.235 0.000 0.980 393 Q CA 1.401 57.056 55.803 -0.247 0.000 0.840 393 Q CB -0.500 28.069 28.738 -0.283 0.000 0.898 393 Q HN 0.451 nan 8.270 nan 0.000 0.424 394 Y N -0.134 119.844 120.300 -0.536 0.000 2.097 394 Y HA -0.287 4.264 4.550 0.001 0.000 0.282 394 Y C 1.724 177.362 175.900 -0.436 0.000 1.152 394 Y CA 2.125 59.854 58.100 -0.619 0.000 1.136 394 Y CB -0.488 37.305 38.460 -1.113 0.000 0.975 394 Y HN 0.154 nan 8.280 nan 0.000 0.498 395 Y N -0.690 119.601 120.300 -0.015 0.000 2.544 395 Y HA 0.071 4.621 4.550 0.001 0.000 0.286 395 Y C 2.320 178.220 175.900 -0.000 0.000 1.141 395 Y CA 0.344 58.452 58.100 0.013 0.000 1.299 395 Y CB -0.348 38.149 38.460 0.063 0.000 1.030 395 Y HN 0.259 nan 8.280 nan 0.000 0.543 396 A N 0.210 123.055 122.820 0.043 0.000 1.898 396 A HA -0.125 4.196 4.320 0.001 0.000 0.216 396 A C 2.103 179.674 177.584 -0.021 0.000 1.181 396 A CA 1.447 53.492 52.037 0.013 0.000 0.620 396 A CB -0.709 18.271 19.000 -0.034 0.000 0.819 396 A HN 0.459 nan 8.150 nan 0.000 0.442 397 I N -2.387 118.125 120.570 -0.096 0.000 2.286 397 I HA -0.192 3.979 4.170 0.001 0.000 0.245 397 I C 2.406 178.450 176.117 -0.121 0.000 1.104 397 I CA 1.202 62.426 61.300 -0.126 0.000 1.397 397 I CB -0.382 37.504 38.000 -0.189 0.000 1.072 397 I HN 0.438 nan 8.210 nan 0.000 0.417 398 Y N 2.061 122.165 120.300 -0.326 0.000 2.114 398 Y HA -0.312 4.239 4.550 0.001 0.000 0.282 398 Y C 1.831 177.690 175.900 -0.069 0.000 1.165 398 Y CA 1.829 59.761 58.100 -0.280 0.000 1.148 398 Y CB -0.195 38.033 38.460 -0.388 0.000 0.972 398 Y HN 0.234 nan 8.280 nan 0.000 0.504 399 D N -1.269 119.212 120.400 0.136 0.000 2.325 399 D HA -0.002 4.639 4.640 0.001 0.000 0.225 399 D C 1.963 178.270 176.300 0.012 0.000 1.096 399 D CA 0.844 54.903 54.000 0.098 0.000 0.844 399 D CB -0.201 40.725 40.800 0.210 0.000 0.925 399 D HN 0.438 nan 8.370 nan 0.000 0.513 400 S N -0.547 115.132 115.700 -0.034 0.000 2.436 400 S HA 0.128 4.599 4.470 0.001 0.000 0.228 400 S C 1.808 176.377 174.600 -0.052 0.000 1.014 400 S CA 1.023 59.200 58.200 -0.039 0.000 0.950 400 S CB 0.316 63.486 63.200 -0.050 0.000 0.784 400 S HN 0.305 nan 8.310 nan 0.000 0.504 401 G N 0.226 108.977 108.800 -0.081 0.000 2.316 401 G HA2 -0.100 3.860 3.960 0.001 0.000 0.203 401 G HA3 -0.100 3.860 3.960 0.001 0.000 0.203 401 G C -0.412 174.432 174.900 -0.094 0.000 0.999 401 G CA 0.104 45.158 45.100 -0.078 0.000 0.649 401 G HN 0.633 nan 8.290 nan 0.000 0.489 402 D N -0.248 120.090 120.400 -0.102 0.000 2.478 402 D HA 0.416 5.057 4.640 0.001 0.000 0.240 402 D C 1.011 177.237 176.300 -0.124 0.000 1.364 402 D CA -0.630 53.307 54.000 -0.104 0.000 0.987 402 D CB 0.915 41.671 40.800 -0.073 0.000 1.328 402 D HN 0.211 nan 8.370 nan 0.000 0.584 403 R N 1.875 122.279 120.500 -0.161 0.000 2.319 403 R HA 0.006 4.347 4.340 0.001 0.000 0.204 403 R C 1.875 178.111 176.300 -0.107 0.000 0.954 403 R CA 0.196 56.192 56.100 -0.173 0.000 1.066 403 R CB 0.240 30.388 30.300 -0.253 0.000 0.991 403 R HN 0.496 nan 8.270 nan 0.000 0.486 404 Q N 0.666 120.417 119.800 -0.082 0.000 2.135 404 Q HA -0.148 4.193 4.340 0.001 0.000 0.204 404 Q C 1.745 177.728 176.000 -0.029 0.000 0.981 404 Q CA 1.863 57.637 55.803 -0.048 0.000 0.856 404 Q CB -0.243 28.470 28.738 -0.042 0.000 0.902 404 Q HN 0.406 nan 8.270 nan 0.000 0.425 405 G N 0.908 109.682 108.800 -0.043 0.000 2.564 405 G HA2 -0.159 3.802 3.960 0.001 0.000 0.216 405 G HA3 -0.159 3.802 3.960 0.001 0.000 0.216 405 G C 1.197 176.090 174.900 -0.012 0.000 1.124 405 G CA 0.439 45.520 45.100 -0.031 0.000 0.764 405 G HN 0.360 nan 8.290 nan 0.000 0.550 406 L N -0.299 120.923 121.223 -0.001 0.000 2.478 406 L HA 0.178 4.519 4.340 0.001 0.000 0.223 406 L C 2.449 179.458 176.870 0.232 0.000 1.140 406 L CA -0.039 54.858 54.840 0.094 0.000 0.842 406 L CB -0.168 41.961 42.059 0.117 0.000 0.953 406 L HN 0.195 nan 8.230 nan 0.000 0.452 407 L N -0.091 121.211 121.223 0.133 0.000 2.447 407 L HA -0.211 4.130 4.340 0.001 0.000 0.225 407 L C 1.502 178.454 176.870 0.136 0.000 1.148 407 L CA 0.889 55.808 54.840 0.132 0.000 0.808 407 L CB -0.319 41.773 42.059 0.056 0.000 0.928 407 L HN 0.351 nan 8.230 nan 0.000 0.448 408 D N -0.736 119.735 120.400 0.117 0.000 2.367 408 D HA 0.072 4.713 4.640 0.001 0.000 0.207 408 D C 1.935 178.304 176.300 0.115 0.000 1.034 408 D CA 0.816 54.871 54.000 0.092 0.000 0.861 408 D CB 0.556 41.392 40.800 0.060 0.000 0.943 408 D HN 0.275 nan 8.370 nan 0.000 0.515 409 A N -0.135 122.778 122.820 0.156 0.000 2.095 409 A HA 0.065 4.386 4.320 0.001 0.000 0.212 409 A C 0.286 177.869 177.584 -0.001 0.000 1.162 409 A CA 0.226 52.334 52.037 0.120 0.000 0.753 409 A CB -0.034 19.067 19.000 0.169 0.000 0.840 409 A HN 0.061 nan 8.150 nan 0.000 0.468 410 Y N -0.454 119.949 120.300 0.172 0.000 2.342 410 Y HA 0.457 5.008 4.550 0.001 0.000 0.334 410 Y C 0.551 176.533 175.900 0.135 0.000 1.067 410 Y CA -0.846 57.357 58.100 0.172 0.000 1.128 410 Y CB 0.613 39.173 38.460 0.167 0.000 1.200 410 Y HN 0.395 nan 8.280 nan 0.000 0.464 411 H N 1.765 120.964 119.070 0.216 0.000 2.771 411 H HA 0.002 4.559 4.556 0.001 0.000 0.364 411 H C 0.552 175.948 175.328 0.113 0.000 1.133 411 H CA 0.242 56.369 56.048 0.131 0.000 1.423 411 H CB 0.920 30.746 29.762 0.106 0.000 1.425 411 H HN 0.731 nan 8.280 nan 0.000 0.606 412 D N 2.467 122.703 120.400 -0.274 0.000 2.133 412 D HA -0.111 4.529 4.640 0.001 0.000 0.195 412 D C 1.500 177.833 176.300 0.054 0.000 0.997 412 D CA 1.879 55.826 54.000 -0.088 0.000 0.840 412 D CB -0.337 40.363 40.800 -0.166 0.000 0.947 412 D HN 0.741 nan 8.370 nan 0.000 0.452 413 G N -0.689 108.310 108.800 0.332 0.000 3.820 413 G HA2 0.463 4.423 3.960 0.001 0.000 0.293 413 G HA3 0.463 4.423 3.960 0.001 0.000 0.293 413 G C 0.184 175.197 174.900 0.189 0.000 1.152 413 G CA 0.162 45.331 45.100 0.115 0.000 0.921 413 G HN 0.349 nan 8.290 nan 0.000 0.544 414 A N -0.579 122.380 122.820 0.232 0.000 2.406 414 A HA 0.546 4.867 4.320 0.001 0.000 0.243 414 A C 0.196 177.929 177.584 0.248 0.000 1.082 414 A CA -0.018 52.180 52.037 0.269 0.000 0.786 414 A CB 0.440 19.688 19.000 0.414 0.000 1.029 414 A HN 0.379 nan 8.150 nan 0.000 0.495 415 C N -0.288 119.157 119.300 0.242 0.000 2.562 415 C HA 0.808 5.269 4.460 0.001 0.000 0.332 415 C C 0.089 175.171 174.990 0.153 0.000 1.201 415 C CA -0.512 58.619 59.018 0.188 0.000 1.803 415 C CB 0.841 28.656 27.740 0.125 0.000 2.328 415 C HN 1.002 nan 8.230 nan 0.000 0.500 416 C N 2.481 121.839 119.300 0.097 0.000 3.090 416 C HA 0.834 5.294 4.460 0.001 0.000 0.347 416 C C -0.748 174.272 174.990 0.051 0.000 1.147 416 C CA -0.062 59.023 59.018 0.112 0.000 1.305 416 C CB 0.709 28.541 27.740 0.153 0.000 1.692 416 C HN 1.170 nan 8.230 nan 0.000 0.506 417 S N 4.338 120.081 115.700 0.072 0.000 2.550 417 S HA 0.799 5.269 4.470 0.001 0.000 0.270 417 S C -1.511 173.155 174.600 0.111 0.000 1.145 417 S CA -0.739 57.473 58.200 0.019 0.000 0.852 417 S CB 1.551 64.740 63.200 -0.018 0.000 1.119 417 S HN 1.611 nan 8.310 nan 0.000 0.465 418 L N 1.514 122.806 121.223 0.115 0.000 2.362 418 L HA 0.922 5.262 4.340 0.001 0.000 0.271 418 L C -0.698 176.256 176.870 0.140 0.000 1.002 418 L CA 0.038 54.994 54.840 0.194 0.000 0.818 418 L CB 2.202 44.472 42.059 0.351 0.000 1.298 418 L HN 1.094 nan 8.230 nan 0.000 0.420 419 S N 5.024 120.827 115.700 0.171 0.000 2.548 419 S HA 0.871 5.341 4.470 0.001 0.000 0.286 419 S C -0.535 174.133 174.600 0.113 0.000 1.098 419 S CA -0.712 57.601 58.200 0.189 0.000 0.930 419 S CB 1.390 64.754 63.200 0.273 0.000 1.070 419 S HN 0.922 nan 8.310 nan 0.000 0.480 420 I N -2.165 118.448 120.570 0.070 0.000 3.042 420 I HA 0.709 4.880 4.170 0.001 0.000 0.310 420 I C -3.124 173.081 176.117 0.146 0.000 1.117 420 I CA -3.173 58.054 61.300 -0.121 0.000 1.003 420 I CB 1.373 39.341 38.000 -0.054 0.000 1.228 420 I HN 0.310 nan 8.210 nan 0.000 0.443 421 P HA -0.026 nan 4.420 nan 0.000 0.261 421 P C -0.145 177.296 177.300 0.236 0.000 1.173 421 P CA 0.219 63.483 63.100 0.274 0.000 0.760 421 P CB 0.189 31.993 31.700 0.174 0.000 0.783 422 F N 4.682 124.712 119.950 0.133 0.000 2.293 422 F HA -0.029 4.498 4.527 0.001 0.000 0.297 422 F C 1.104 176.963 175.800 0.099 0.000 1.089 422 F CA 0.469 58.530 58.000 0.101 0.000 1.377 422 F CB -0.111 38.934 39.000 0.074 0.000 1.051 422 F HN 0.122 nan 8.300 nan 0.000 0.511 429 R N 0.592 121.081 120.500 -0.019 0.000 2.697 429 R HA 0.640 4.981 4.340 0.001 0.000 0.262 429 R C 0.922 177.216 176.300 -0.010 0.000 1.255 429 R CA 0.231 56.319 56.100 -0.021 0.000 1.136 429 R CB -0.551 29.729 30.300 -0.034 0.000 1.169 429 R HN 0.220 nan 8.270 nan 0.000 0.594 430 S N -0.574 115.123 115.700 -0.005 0.000 2.566 430 S HA 0.016 4.487 4.470 0.001 0.000 0.280 430 S C 0.174 174.789 174.600 0.024 0.000 1.343 430 S CA -0.243 57.965 58.200 0.012 0.000 1.036 430 S CB 0.230 63.443 63.200 0.022 0.000 0.866 430 S HN 0.506 nan 8.310 nan 0.000 0.526 431 S N 2.515 118.237 115.700 0.037 0.000 2.565 431 S HA 0.363 4.834 4.470 0.001 0.000 0.274 431 S C 0.568 175.237 174.600 0.115 0.000 1.309 431 S CA -0.681 57.550 58.200 0.052 0.000 1.043 431 S CB 0.083 63.300 63.200 0.029 0.000 0.939 431 S HN 0.682 nan 8.310 nan 0.000 0.504 432 L N 4.129 125.442 121.223 0.150 0.000 2.818 432 L HA 0.294 4.635 4.340 0.001 0.000 0.243 432 L C 2.120 179.182 176.870 0.319 0.000 1.185 432 L CA -0.036 54.990 54.840 0.309 0.000 0.988 432 L CB -0.475 41.724 42.059 0.234 0.000 1.292 432 L HN 0.846 nan 8.230 nan 0.000 0.519 433 A N 0.392 123.312 122.820 0.166 0.000 2.084 433 A HA -0.248 4.073 4.320 0.001 0.000 0.221 433 A C 2.159 179.817 177.584 0.125 0.000 1.161 433 A CA 1.830 53.937 52.037 0.117 0.000 0.653 433 A CB -0.183 18.822 19.000 0.008 0.000 0.802 433 A HN 0.405 nan 8.150 nan 0.000 0.457 434 E N -1.255 118.969 120.200 0.039 0.000 2.274 434 E HA -0.112 4.239 4.350 0.001 0.000 0.194 434 E C 1.016 177.478 176.600 -0.231 0.000 0.996 434 E CA 1.186 57.492 56.400 -0.157 0.000 0.840 434 E CB -0.301 29.192 29.700 -0.344 0.000 0.772 434 E HN 0.786 nan 8.360 nan 0.000 0.491 435 Y N -2.068 118.334 120.300 0.169 0.000 2.458 435 Y HA 0.172 4.723 4.550 0.001 0.000 0.254 435 Y C 1.380 177.387 175.900 0.178 0.000 1.120 435 Y CA -0.200 58.004 58.100 0.174 0.000 1.282 435 Y CB -0.106 38.439 38.460 0.142 0.000 1.109 435 Y HN 0.037 nan 8.280 nan 0.000 0.526 436 F N 1.638 121.697 119.950 0.182 0.000 2.171 436 F HA -0.183 4.345 4.527 0.001 0.000 0.300 436 F C 1.984 177.842 175.800 0.096 0.000 1.090 436 F CA 1.437 59.512 58.000 0.126 0.000 1.293 436 F CB 0.057 39.109 39.000 0.087 0.000 1.013 436 F HN -0.207 nan 8.300 nan 0.000 0.486 437 K N -0.132 120.435 120.400 0.280 0.000 2.103 437 K HA -0.164 4.157 4.320 0.001 0.000 0.207 437 K C 0.777 177.403 176.600 0.045 0.000 1.048 437 K CA 1.641 58.029 56.287 0.168 0.000 0.930 437 K CB -0.609 31.975 32.500 0.141 0.000 0.716 437 K HN 0.413 nan 8.250 nan 0.000 0.444 438 D N 0.456 120.884 120.400 0.046 0.000 2.501 438 D HA 0.023 4.663 4.640 0.001 0.000 0.226 438 D C -0.368 175.903 176.300 -0.048 0.000 1.198 438 D CA 0.011 53.981 54.000 -0.049 0.000 0.830 438 D CB 0.564 41.304 40.800 -0.099 0.000 1.014 438 D HN -0.101 nan 8.370 nan 0.000 0.496 439 S N 1.083 116.745 115.700 -0.063 0.000 2.510 439 S HA 0.166 4.637 4.470 0.001 0.000 0.279 439 S C 0.211 174.758 174.600 -0.088 0.000 1.284 439 S CA -0.294 57.864 58.200 -0.071 0.000 1.059 439 S CB 0.683 63.773 63.200 -0.183 0.000 0.901 439 S HN 0.157 nan 8.310 nan 0.000 0.491 440 R N 4.280 124.760 120.500 -0.033 0.000 2.320 440 R HA 0.312 4.653 4.340 0.001 0.000 0.319 440 R C -1.077 175.219 176.300 -0.006 0.000 0.969 440 R CA -0.444 55.636 56.100 -0.035 0.000 0.857 440 R CB 0.332 30.608 30.300 -0.040 0.000 1.160 440 R HN 0.533 nan 8.270 nan 0.000 0.491 441 N N 4.572 123.261 118.700 -0.018 0.000 2.623 441 N HA 0.032 4.773 4.740 0.001 0.000 0.256 441 N C 0.974 176.459 175.510 -0.043 0.000 1.045 441 N CA -0.269 52.771 53.050 -0.016 0.000 0.863 441 N CB 1.784 40.270 38.487 -0.002 0.000 1.182 441 N HN 0.449 nan 8.380 nan 0.000 0.523 442 V N 2.148 122.038 119.914 -0.040 0.000 2.490 442 V HA -0.134 3.987 4.120 0.001 0.000 0.250 442 V C 2.219 178.275 176.094 -0.064 0.000 1.061 442 V CA 1.466 63.740 62.300 -0.043 0.000 1.064 442 V CB -0.471 31.331 31.823 -0.034 0.000 0.670 442 V HN 0.515 nan 8.190 nan 0.000 0.461 443 K N -0.079 120.268 120.400 -0.089 0.000 2.097 443 K HA -0.158 4.162 4.320 0.001 0.000 0.206 443 K C 2.204 178.706 176.600 -0.163 0.000 1.049 443 K CA 1.428 57.641 56.287 -0.123 0.000 0.933 443 K CB 0.005 32.415 32.500 -0.150 0.000 0.717 443 K HN 0.426 nan 8.250 nan 0.000 0.442 444 K N 0.142 120.429 120.400 -0.189 0.000 2.168 444 K HA 0.028 4.349 4.320 0.001 0.000 0.201 444 K C 0.566 177.118 176.600 -0.080 0.000 1.049 444 K CA 0.068 56.235 56.287 -0.199 0.000 0.974 444 K CB -0.240 32.092 32.500 -0.281 0.000 0.792 444 K HN 0.095 nan 8.250 nan 0.000 0.463 445 L N 2.592 123.783 121.223 -0.054 0.000 2.281 445 L HA 0.130 4.471 4.340 0.001 0.000 0.285 445 L C 0.708 177.564 176.870 -0.024 0.000 1.074 445 L CA 0.364 55.189 54.840 -0.024 0.000 0.817 445 L CB 0.816 42.862 42.059 -0.022 0.000 1.168 445 L HN -0.107 nan 8.230 nan 0.000 0.434 446 K N 2.152 122.544 120.400 -0.014 0.000 2.313 446 K HA 0.121 4.442 4.320 0.001 0.000 0.197 446 K C -0.124 176.474 176.600 -0.003 0.000 1.061 446 K CA 0.150 56.429 56.287 -0.013 0.000 0.980 446 K CB -0.078 32.414 32.500 -0.013 0.000 0.888 446 K HN 0.713 nan 8.250 nan 0.000 0.502 447 D N 2.833 123.235 120.400 0.004 0.000 2.451 447 D HA -0.015 4.625 4.640 0.001 0.000 0.254 447 D C -1.785 174.526 176.300 0.018 0.000 1.204 447 D CA -1.243 52.763 54.000 0.010 0.000 0.896 447 D CB 1.249 42.058 40.800 0.015 0.000 1.136 447 D HN -0.131 nan 8.370 nan 0.000 0.499 448 P HA -0.146 nan 4.420 nan 0.000 0.216 448 P C 1.051 178.385 177.300 0.057 0.000 1.150 448 P CA 1.231 64.344 63.100 0.022 0.000 0.843 448 P CB 0.222 31.918 31.700 -0.007 0.000 0.787 449 T N -0.803 113.779 114.554 0.046 0.000 2.942 449 T HA -0.009 4.342 4.350 0.001 0.000 0.265 449 T C 1.594 176.366 174.700 0.119 0.000 1.062 449 T CA 0.669 62.819 62.100 0.083 0.000 1.139 449 T CB -0.466 68.426 68.868 0.040 0.000 0.883 449 T HN -0.025 nan 8.240 nan 0.000 0.468 450 L N 0.986 122.250 121.223 0.068 0.000 2.179 450 L HA 0.154 4.494 4.340 0.001 0.000 0.208 450 L C 2.514 179.406 176.870 0.036 0.000 1.096 450 L CA 1.367 56.234 54.840 0.045 0.000 0.779 450 L CB -0.821 41.253 42.059 0.024 0.000 0.922 450 L HN 0.224 nan 8.230 nan 0.000 0.443 451 R N -1.177 119.353 120.500 0.050 0.000 2.081 451 R HA -0.219 4.122 4.340 0.001 0.000 0.235 451 R C 2.179 178.513 176.300 0.057 0.000 1.131 451 R CA 1.478 57.600 56.100 0.038 0.000 0.960 451 R CB -0.467 29.859 30.300 0.044 0.000 0.856 451 R HN 0.167 nan 8.270 nan 0.000 0.436 452 F N 1.795 121.721 119.950 -0.039 0.000 2.146 452 F HA -0.129 4.399 4.527 0.001 0.000 0.298 452 F C 2.169 177.944 175.800 -0.042 0.000 1.096 452 F CA 1.445 59.419 58.000 -0.042 0.000 1.275 452 F CB 0.004 38.982 39.000 -0.036 0.000 1.008 452 F HN -0.179 nan 8.300 nan 0.000 0.480 453 R N 0.052 120.507 120.500 -0.075 0.000 2.115 453 R HA -0.063 4.278 4.340 0.001 0.000 0.230 453 R C 2.169 178.344 176.300 -0.209 0.000 1.111 453 R CA 1.371 57.372 56.100 -0.165 0.000 0.976 453 R CB -0.583 29.704 30.300 -0.021 0.000 0.870 453 R HN 0.350 nan 8.270 nan 0.000 0.445 454 L N 1.017 122.143 121.223 -0.163 0.000 2.456 454 L HA -0.045 4.296 4.340 0.001 0.000 0.224 454 L C 0.495 177.223 176.870 -0.236 0.000 1.148 454 L CA 0.046 54.776 54.840 -0.184 0.000 0.825 454 L CB -0.062 41.921 42.059 -0.127 0.000 0.937 454 L HN 0.109 nan 8.230 nan 0.000 0.450 455 L N 1.297 122.366 121.223 -0.257 0.000 2.260 455 L HA 0.243 4.584 4.340 0.001 0.000 0.289 455 L C -0.096 176.620 176.870 -0.256 0.000 1.057 455 L CA -0.236 54.461 54.840 -0.239 0.000 0.811 455 L CB 0.344 42.263 42.059 -0.233 0.000 1.184 455 L HN -0.160 nan 8.230 nan 0.000 0.429 456 K N 5.019 125.301 120.400 -0.197 0.000 2.339 456 K HA 0.228 4.548 4.320 0.001 0.000 0.286 456 K C -0.593 176.006 176.600 -0.002 0.000 1.050 456 K CA 0.012 56.220 56.287 -0.132 0.000 0.956 456 K CB 0.460 32.889 32.500 -0.117 0.000 0.990 456 K HN 0.705 nan 8.250 nan 0.000 0.475 457 H N 1.469 120.468 119.070 -0.117 0.000 2.572 457 H HA 0.232 4.788 4.556 0.001 0.000 0.359 457 H C -0.775 174.546 175.328 -0.010 0.000 1.134 457 H CA -0.093 55.922 56.048 -0.055 0.000 1.187 457 H CB 1.496 31.216 29.762 -0.069 0.000 1.597 457 H HN 0.795 nan 8.280 nan 0.000 0.524 458 T N 1.184 115.494 114.554 -0.407 0.000 0.541 458 T HA -0.181 4.169 4.350 0.001 0.000 0.774 458 T C 1.080 175.721 174.700 -0.099 0.000 0.992 458 T CA 0.546 62.473 62.100 -0.288 0.000 4.077 458 T CB -0.559 68.163 68.868 -0.245 0.000 2.303 458 T HN 1.012 nan 8.240 nan 0.000 0.398 459 R N 1.616 122.096 120.500 -0.034 0.000 2.103 459 R HA -0.070 4.271 4.340 0.001 0.000 0.242 459 R C 2.495 178.764 176.300 -0.052 0.000 1.142 459 R CA 1.667 57.757 56.100 -0.018 0.000 0.960 459 R CB -0.628 29.719 30.300 0.077 0.000 0.858 459 R HN 0.628 nan 8.270 nan 0.000 0.439 460 L N 2.129 123.330 121.223 -0.037 0.000 1.963 460 L HA -0.233 4.107 4.340 0.001 0.000 0.220 460 L C 1.603 178.456 176.870 -0.029 0.000 1.076 460 L CA 2.067 56.890 54.840 -0.029 0.000 0.772 460 L CB -0.758 41.286 42.059 -0.025 0.000 0.892 460 L HN 0.239 nan 8.230 nan 0.000 0.435 461 N N -0.803 117.879 118.700 -0.031 0.000 2.166 461 N HA -0.135 4.606 4.740 0.001 0.000 0.186 461 N C 1.887 177.407 175.510 0.016 0.000 1.019 461 N CA 1.519 54.563 53.050 -0.009 0.000 0.856 461 N CB -0.589 37.885 38.487 -0.023 0.000 0.993 461 N HN 0.296 nan 8.380 nan 0.000 0.426 462 V N 0.854 120.745 119.914 -0.038 0.000 2.233 462 V HA -0.188 3.932 4.120 0.001 0.000 0.247 462 V C 2.391 178.432 176.094 -0.087 0.000 1.050 462 V CA 1.411 63.666 62.300 -0.075 0.000 1.010 462 V CB -0.537 31.113 31.823 -0.289 0.000 0.637 462 V HN 0.070 nan 8.190 nan 0.000 0.444 463 V N 0.118 119.934 119.914 -0.164 0.000 2.427 463 V HA -0.173 3.947 4.120 0.001 0.000 0.248 463 V C 2.646 178.703 176.094 -0.062 0.000 1.051 463 V CA 1.625 63.849 62.300 -0.128 0.000 1.048 463 V CB -1.160 30.610 31.823 -0.089 0.000 0.666 463 V HN 0.549 nan 8.190 nan 0.000 0.456 464 A N 0.215 123.025 122.820 -0.016 0.000 1.908 464 A HA -0.258 4.063 4.320 0.001 0.000 0.218 464 A C 2.108 179.717 177.584 0.043 0.000 1.181 464 A CA 2.167 54.207 52.037 0.005 0.000 0.627 464 A CB -0.691 18.322 19.000 0.021 0.000 0.818 464 A HN 0.548 nan 8.150 nan 0.000 0.445 465 F N 0.768 120.682 119.950 -0.061 0.000 2.075 465 F HA -0.121 4.407 4.527 0.001 0.000 0.297 465 F C 1.875 177.654 175.800 -0.036 0.000 1.113 465 F CA 1.590 59.564 58.000 -0.044 0.000 1.218 465 F CB -0.752 38.224 39.000 -0.039 0.000 0.984 465 F HN 0.133 nan 8.300 nan 0.000 0.472 466 L N 0.465 121.414 121.223 -0.457 0.000 2.089 466 L HA -0.302 4.039 4.340 0.001 0.000 0.213 466 L C 2.101 178.740 176.870 -0.385 0.000 1.079 466 L CA 1.859 56.397 54.840 -0.503 0.000 0.758 466 L CB -0.982 40.970 42.059 -0.179 0.000 0.891 466 L HN 0.262 nan 8.230 nan 0.000 0.433 467 N N 0.034 118.582 118.700 -0.253 0.000 2.512 467 N HA -0.138 4.603 4.740 0.001 0.000 0.183 467 N C 1.500 176.899 175.510 -0.185 0.000 1.073 467 N CA 0.751 53.675 53.050 -0.210 0.000 0.911 467 N CB 0.136 38.541 38.487 -0.136 0.000 0.964 467 N HN 0.394 nan 8.380 nan 0.000 0.447 468 E N -0.752 119.338 120.200 -0.184 0.000 2.385 468 E HA 0.054 4.405 4.350 0.001 0.000 0.194 468 E C 0.027 176.529 176.600 -0.164 0.000 1.013 468 E CA -0.029 56.299 56.400 -0.120 0.000 0.866 468 E CB 0.339 30.027 29.700 -0.019 0.000 0.832 468 E HN 0.338 nan 8.360 nan 0.000 0.500 469 L N 2.181 123.246 121.223 -0.264 0.000 2.452 469 L HA 0.179 4.520 4.340 0.001 0.000 0.267 469 L C -2.049 174.708 176.870 -0.189 0.000 1.188 469 L CA -2.098 52.594 54.840 -0.246 0.000 0.821 469 L CB -0.297 41.610 42.059 -0.254 0.000 1.102 469 L HN -0.239 nan 8.230 nan 0.000 0.470 470 P HA -0.041 nan 4.420 nan 0.000 0.264 470 P C -0.952 176.311 177.300 -0.062 0.000 1.179 470 P CA 0.009 63.067 63.100 -0.070 0.000 0.763 470 P CB 0.344 32.050 31.700 0.008 0.000 0.806 471 K N 1.305 121.672 120.400 -0.056 0.000 2.414 471 K HA 0.362 4.683 4.320 0.001 0.000 0.272 471 K C 0.836 177.436 176.600 -0.001 0.000 0.993 471 K CA 0.318 56.564 56.287 -0.069 0.000 0.964 471 K CB -0.191 32.282 32.500 -0.045 0.000 0.925 471 K HN 0.562 nan 8.250 nan 0.000 0.487 472 T N -1.292 113.257 114.554 -0.007 0.000 2.804 472 T HA 0.501 4.851 4.350 0.001 0.000 0.290 472 T C -1.232 173.550 174.700 0.136 0.000 1.099 472 T CA -1.015 61.132 62.100 0.079 0.000 1.011 472 T CB 1.737 70.601 68.868 -0.007 0.000 1.291 472 T HN 0.318 nan 8.240 nan 0.000 0.523 473 Q N 1.145 121.042 119.800 0.162 0.000 2.795 473 Q HA 0.204 4.545 4.340 0.001 0.000 0.220 473 Q C -1.755 174.356 176.000 0.185 0.000 0.795 473 Q CA -0.238 55.680 55.803 0.192 0.000 0.875 473 Q CB 0.940 29.750 28.738 0.120 0.000 1.467 473 Q HN 0.932 nan 8.270 nan 0.000 0.449 474 H N 0.796 119.989 119.070 0.204 0.000 2.508 474 H HA 0.236 4.792 4.556 0.001 0.000 0.358 474 H C -0.329 175.019 175.328 0.035 0.000 1.212 474 H CA -0.108 56.060 56.048 0.199 0.000 1.356 474 H CB 0.908 30.735 29.762 0.108 0.000 1.525 474 H HN 0.359 nan 8.280 nan 0.000 0.578 475 D N 1.512 121.993 120.400 0.135 0.000 2.772 475 D HA 0.093 4.734 4.640 0.001 0.000 0.273 475 D C 0.651 176.628 176.300 -0.538 0.000 1.233 475 D CA -0.167 53.788 54.000 -0.074 0.000 0.984 475 D CB -0.274 40.560 40.800 0.057 0.000 1.000 475 D HN 0.310 nan 8.370 nan 0.000 0.514 476 V N 2.394 121.791 119.914 -0.861 0.000 2.277 476 V HA -0.351 3.769 4.120 0.001 0.000 0.253 476 V C 1.927 177.520 176.094 -0.835 0.000 1.067 476 V CA 2.043 63.443 62.300 -1.500 0.000 1.047 476 V CB -0.727 30.740 31.823 -0.595 0.000 0.649 476 V HN 0.598 nan 8.190 nan 0.000 0.447 477 N N -0.274 118.213 118.700 -0.354 0.000 2.520 477 N HA -0.089 4.651 4.740 0.001 0.000 0.185 477 N C 1.375 176.854 175.510 -0.051 0.000 1.068 477 N CA 0.924 53.892 53.050 -0.136 0.000 0.911 477 N CB -0.066 38.377 38.487 -0.073 0.000 0.961 477 N HN 0.385 nan 8.380 nan 0.000 0.446 478 S N -0.116 115.540 115.700 -0.074 0.000 2.557 478 S HA 0.191 4.662 4.470 0.001 0.000 0.223 478 S C 0.215 174.950 174.600 0.225 0.000 0.969 478 S CA -0.422 57.820 58.200 0.070 0.000 0.927 478 S CB 0.135 63.383 63.200 0.080 0.000 0.806 478 S HN 0.206 nan 8.310 nan 0.000 0.489 479 F N 1.905 121.922 119.950 0.111 0.000 2.529 479 F HA 0.135 4.663 4.527 0.002 0.000 0.365 479 F C 0.272 176.134 175.800 0.102 0.000 1.102 479 F CA -0.400 57.670 58.000 0.117 0.000 1.271 479 F CB 0.593 39.690 39.000 0.160 0.000 1.120 479 F HN -0.131 nan 8.300 nan 0.000 0.579 480 V N 5.270 125.323 119.914 0.232 0.000 2.334 480 V HA 0.279 4.400 4.120 0.001 0.000 0.281 480 V C -0.204 175.932 176.094 0.070 0.000 1.016 480 V CA -0.575 61.794 62.300 0.115 0.000 0.832 480 V CB 1.363 33.214 31.823 0.047 0.000 0.999 480 V HN 0.423 nan 8.190 nan 0.000 0.439 481 V N 4.014 123.955 119.914 0.046 0.000 2.581 481 V HA 0.593 4.713 4.120 0.001 0.000 0.303 481 V C -0.689 175.319 176.094 -0.142 0.000 1.041 481 V CA -0.700 61.619 62.300 0.030 0.000 0.907 481 V CB 2.185 34.126 31.823 0.197 0.000 0.994 481 V HN 0.792 nan 8.190 nan 0.000 0.442 482 D N 3.949 124.358 120.400 0.016 0.000 2.549 482 D HA 0.454 5.095 4.640 0.001 0.000 0.251 482 D C -0.583 175.818 176.300 0.168 0.000 1.153 482 D CA -0.150 53.876 54.000 0.044 0.000 0.861 482 D CB 2.523 43.352 40.800 0.049 0.000 1.207 482 D HN 0.347 nan 8.370 nan 0.000 0.543 483 I N 2.144 122.826 120.570 0.186 0.000 2.291 483 I HA -0.001 4.170 4.170 0.001 0.000 0.292 483 I C 1.608 177.876 176.117 0.252 0.000 1.064 483 I CA -0.079 61.373 61.300 0.253 0.000 1.269 483 I CB 0.896 39.008 38.000 0.187 0.000 1.418 483 I HN 0.287 nan 8.210 nan 0.000 0.485 484 S N 4.336 120.148 115.700 0.186 0.000 2.470 484 S HA 0.324 4.795 4.470 0.001 0.000 0.222 484 S C 0.731 175.387 174.600 0.093 0.000 1.024 484 S CA -0.080 58.187 58.200 0.111 0.000 0.931 484 S CB 0.463 63.696 63.200 0.054 0.000 0.791 484 S HN 0.614 nan 8.310 nan 0.000 0.513 485 A N 0.668 123.552 122.820 0.106 0.000 2.498 485 A HA 0.805 5.125 4.320 0.001 0.000 0.298 485 A C -1.089 176.551 177.584 0.093 0.000 1.075 485 A CA -0.606 51.479 52.037 0.079 0.000 0.714 485 A CB 1.758 20.788 19.000 0.051 0.000 1.299 485 A HN 0.228 nan 8.150 nan 0.000 0.407 486 Q N 0.780 120.623 119.800 0.071 0.000 2.429 486 Q HA 0.490 4.831 4.340 0.001 0.000 0.247 486 Q C -1.168 174.858 176.000 0.043 0.000 0.915 486 Q CA 0.144 55.985 55.803 0.063 0.000 0.971 486 Q CB 1.922 30.703 28.738 0.071 0.000 1.468 486 Q HN 1.226 nan 8.270 nan 0.000 0.439 487 T N -1.170 113.404 114.554 0.034 0.000 2.604 487 T HA 0.453 4.804 4.350 0.001 0.000 0.267 487 T C 1.006 175.717 174.700 0.019 0.000 0.923 487 T CA 0.320 62.434 62.100 0.024 0.000 1.077 487 T CB 0.663 69.543 68.868 0.019 0.000 1.392 487 T HN 0.477 nan 8.240 nan 0.000 0.531 488 S N -0.289 115.419 115.700 0.014 0.000 2.461 488 S HA 0.030 4.501 4.470 0.001 0.000 0.228 488 S C 1.697 176.303 174.600 0.010 0.000 1.005 488 S CA 1.171 59.377 58.200 0.011 0.000 0.942 488 S CB -1.009 62.197 63.200 0.009 0.000 0.776 488 S HN 1.115 nan 8.310 nan 0.000 0.514 489 T N -1.273 113.288 114.554 0.011 0.000 3.040 489 T HA 0.491 4.842 4.350 0.001 0.000 0.266 489 T C -0.047 174.658 174.700 0.009 0.000 1.005 489 T CA -0.525 61.581 62.100 0.010 0.000 0.906 489 T CB -0.132 68.741 68.868 0.009 0.000 1.082 489 T HN 0.386 nan 8.240 nan 0.000 0.531 490 L N 0.789 122.021 121.223 0.015 0.000 2.401 490 L HA 0.833 5.173 4.340 0.001 0.000 0.266 490 L C -2.099 174.796 176.870 0.042 0.000 0.991 490 L CA -1.540 53.312 54.840 0.021 0.000 0.818 490 L CB 2.395 44.465 42.059 0.017 0.000 1.321 490 L HN 0.168 nan 8.230 nan 0.000 0.413 491 L N 5.482 126.743 121.223 0.063 0.000 2.568 491 L HA 0.431 4.771 4.340 0.001 0.000 0.262 491 L C -1.263 175.723 176.870 0.194 0.000 0.980 491 L CA -0.020 54.898 54.840 0.130 0.000 0.882 491 L CB 1.255 43.391 42.059 0.127 0.000 1.198 491 L HN 0.760 nan 8.230 nan 0.000 0.425 492 C N 6.017 125.413 119.300 0.161 0.000 2.330 492 C HA 0.886 5.347 4.460 0.001 0.000 0.344 492 C C -0.462 174.664 174.990 0.227 0.000 1.273 492 C CA -0.475 58.599 59.018 0.093 0.000 1.879 492 C CB -0.553 27.207 27.740 0.033 0.000 2.376 492 C HN 0.723 nan 8.230 nan 0.000 0.534 493 F N 3.207 123.213 119.950 0.094 0.000 2.641 493 F HA 0.702 5.230 4.527 0.002 0.000 0.308 493 F C -0.589 175.297 175.800 0.145 0.000 1.105 493 F CA -0.697 57.370 58.000 0.112 0.000 0.964 493 F CB 0.849 39.926 39.000 0.128 0.000 1.294 493 F HN 0.349 nan 8.300 nan 0.000 0.442 494 S N 1.444 117.275 115.700 0.218 0.000 2.501 494 S HA 0.805 5.276 4.470 0.001 0.000 0.301 494 S C -0.997 173.706 174.600 0.172 0.000 1.096 494 S CA -0.734 57.526 58.200 0.101 0.000 1.063 494 S CB 1.959 65.169 63.200 0.018 0.000 1.042 494 S HN 0.568 nan 8.310 nan 0.000 0.494 495 V N 4.137 124.118 119.914 0.111 0.000 2.495 495 V HA 0.513 4.634 4.120 0.001 0.000 0.298 495 V C -0.529 175.393 176.094 -0.287 0.000 1.031 495 V CA -0.893 61.419 62.300 0.021 0.000 0.871 495 V CB 1.713 33.624 31.823 0.147 0.000 0.988 495 V HN 0.812 nan 8.190 nan 0.000 0.432 496 N N 3.037 121.511 118.700 -0.376 0.000 2.284 496 N HA 0.820 5.561 4.740 0.001 0.000 0.300 496 N C -0.042 175.154 175.510 -0.523 0.000 1.047 496 N CA -0.200 52.525 53.050 -0.542 0.000 0.821 496 N CB 2.970 41.319 38.487 -0.229 0.000 1.337 496 N HN 0.938 nan 8.380 nan 0.000 0.482 497 G N -0.342 108.014 108.800 -0.741 0.000 2.428 497 G HA2 0.483 4.444 3.960 0.001 0.000 0.305 497 G HA3 0.483 4.444 3.960 0.001 0.000 0.305 497 G C -1.507 173.529 174.900 0.226 0.000 1.260 497 G CA -0.421 44.684 45.100 0.007 0.000 0.853 497 G HN 0.440 nan 8.290 nan 0.000 0.480 498 V N -2.038 118.211 119.914 0.558 0.000 3.040 498 V HA 0.987 5.108 4.120 0.001 0.000 0.312 498 V C -0.816 175.589 176.094 0.518 0.000 1.115 498 V CA -1.075 61.476 62.300 0.418 0.000 0.998 498 V CB 1.358 33.310 31.823 0.216 0.000 1.042 498 V HN 1.893 nan 8.190 nan 0.000 0.433 499 F N -0.829 119.212 119.950 0.152 0.000 2.650 499 F HA 0.758 5.285 4.527 0.001 0.000 0.310 499 F C -1.050 174.738 175.800 -0.020 0.000 1.112 499 F CA -1.110 56.842 58.000 -0.080 0.000 0.986 499 F CB 1.841 40.433 39.000 -0.679 0.000 1.285 499 F HN 0.779 nan 8.300 nan 0.000 0.440 500 K N 2.252 122.766 120.400 0.190 0.000 2.130 500 K HA 0.357 4.677 4.320 0.001 0.000 0.268 500 K C -0.813 175.929 176.600 0.237 0.000 0.983 500 K CA -0.459 55.909 56.287 0.135 0.000 0.893 500 K CB 1.147 33.708 32.500 0.103 0.000 1.066 500 K HN 0.887 nan 8.250 nan 0.000 0.450 501 E N 2.950 123.262 120.200 0.187 0.000 2.194 501 E HA 0.031 4.381 4.350 0.001 0.000 0.284 501 E C 0.819 177.489 176.600 0.117 0.000 1.035 501 E CA -0.327 56.196 56.400 0.205 0.000 0.836 501 E CB 1.381 31.196 29.700 0.192 0.000 1.070 501 E HN 0.519 nan 8.360 nan 0.000 0.401 502 V N -0.329 119.640 119.914 0.092 0.000 3.573 502 V HA 0.008 4.129 4.120 0.001 0.000 0.270 502 V C 0.037 176.152 176.094 0.034 0.000 1.221 502 V CA 0.938 63.271 62.300 0.054 0.000 1.163 502 V CB -1.185 30.663 31.823 0.041 0.000 0.847 502 V HN 0.733 nan 8.190 nan 0.000 0.468 503 D N -2.398 118.023 120.400 0.036 0.000 3.182 503 D HA 0.569 5.209 4.640 0.001 0.000 0.352 503 D C 0.307 176.619 176.300 0.021 0.000 1.421 503 D CA 0.174 54.186 54.000 0.020 0.000 0.912 503 D CB 0.486 41.289 40.800 0.005 0.000 1.461 503 D HN 1.021 nan 8.370 nan 0.000 0.548 504 G N -0.400 108.404 108.800 0.008 0.000 2.693 504 G HA2 -0.227 3.734 3.960 0.001 0.000 0.226 504 G HA3 -0.227 3.734 3.960 0.001 0.000 0.226 504 G C 0.167 175.073 174.900 0.010 0.000 1.354 504 G CA 0.078 45.181 45.100 0.004 0.000 0.873 504 G HN 0.663 nan 8.290 nan 0.000 0.562 505 K N -0.258 120.148 120.400 0.009 0.000 2.486 505 K HA 0.208 4.528 4.320 0.001 0.000 0.194 505 K C 1.665 178.278 176.600 0.022 0.000 1.033 505 K CA 1.096 57.390 56.287 0.011 0.000 1.004 505 K CB 0.141 32.644 32.500 0.005 0.000 0.798 505 K HN 0.245 nan 8.250 nan 0.000 0.495 506 S N 0.743 116.464 115.700 0.034 0.000 2.663 506 S HA 0.094 4.564 4.470 0.001 0.000 0.243 506 S C 0.144 174.776 174.600 0.054 0.000 1.009 506 S CA -0.535 57.694 58.200 0.048 0.000 0.988 506 S CB 0.224 63.467 63.200 0.071 0.000 0.896 506 S HN 0.255 nan 8.310 nan 0.000 0.502 507 R N 2.153 122.680 120.500 0.045 0.000 2.587 507 R HA -0.110 4.231 4.340 0.001 0.000 0.268 507 R C -0.243 176.087 176.300 0.051 0.000 0.978 507 R CA 1.215 57.342 56.100 0.046 0.000 1.097 507 R CB -0.003 30.315 30.300 0.031 0.000 0.917 507 R HN 0.164 nan 8.270 nan 0.000 0.414 508 D N 0.026 120.460 120.400 0.057 0.000 2.978 508 D HA -0.193 4.448 4.640 0.001 0.000 0.205 508 D C -0.450 175.907 176.300 0.095 0.000 1.093 508 D CA 1.593 55.633 54.000 0.067 0.000 1.006 508 D CB -0.978 39.857 40.800 0.058 0.000 1.116 508 D HN 0.478 nan 8.370 nan 0.000 0.419 509 S N -0.245 115.500 115.700 0.074 0.000 2.565 509 S HA 0.428 4.898 4.470 0.001 0.000 0.274 509 S C -0.273 174.341 174.600 0.024 0.000 1.309 509 S CA -0.662 57.570 58.200 0.053 0.000 1.043 509 S CB 1.034 64.254 63.200 0.033 0.000 0.939 509 S HN 0.221 nan 8.310 nan 0.000 0.504 510 L N 6.337 127.562 121.223 0.004 0.000 2.265 510 L HA 0.557 4.898 4.340 0.001 0.000 0.289 510 L C -0.215 176.529 176.870 -0.211 0.000 1.033 510 L CA -0.135 54.671 54.840 -0.056 0.000 0.814 510 L CB 0.616 42.696 42.059 0.034 0.000 1.203 510 L HN 0.612 nan 8.230 nan 0.000 0.423 511 R N 3.916 124.130 120.500 -0.476 0.000 2.643 511 R HA 0.847 5.188 4.340 0.001 0.000 0.272 511 R C -0.703 175.332 176.300 -0.442 0.000 0.995 511 R CA -0.691 55.042 56.100 -0.612 0.000 1.032 511 R CB 1.420 30.996 30.300 -1.207 0.000 1.126 511 R HN 0.683 nan 8.270 nan 0.000 0.505 512 A N 1.735 124.432 122.820 -0.204 0.000 2.356 512 A HA 0.861 5.182 4.320 0.001 0.000 0.323 512 A C -0.996 176.682 177.584 0.156 0.000 1.119 512 A CA -0.676 51.364 52.037 0.005 0.000 0.790 512 A CB 1.031 20.019 19.000 -0.019 0.000 1.273 512 A HN 0.662 nan 8.150 nan 0.000 0.452 513 F N -0.773 119.249 119.950 0.118 0.000 2.693 513 F HA 0.777 5.304 4.527 0.001 0.000 0.309 513 F C -0.541 175.363 175.800 0.172 0.000 1.129 513 F CA -0.257 57.844 58.000 0.170 0.000 0.948 513 F CB 1.559 40.740 39.000 0.302 0.000 1.315 513 F HN 0.720 nan 8.300 nan 0.000 0.447 514 T N 0.658 115.297 114.554 0.142 0.000 2.848 514 T HA 0.680 5.030 4.350 0.001 0.000 0.285 514 T C -1.331 173.486 174.700 0.195 0.000 0.995 514 T CA -0.713 61.374 62.100 -0.021 0.000 0.970 514 T CB 1.891 70.767 68.868 0.013 0.000 0.976 514 T HN 1.131 nan 8.240 nan 0.000 0.441 515 R N 2.121 122.686 120.500 0.109 0.000 2.575 515 R HA 0.591 4.932 4.340 0.001 0.000 0.293 515 R C -1.250 174.884 176.300 -0.278 0.000 0.983 515 R CA -0.498 55.575 56.100 -0.046 0.000 0.887 515 R CB 1.940 32.224 30.300 -0.026 0.000 1.184 515 R HN 0.814 nan 8.270 nan 0.000 0.445 516 T N 4.713 119.040 114.554 -0.379 0.000 2.770 516 T HA 0.486 4.836 4.350 0.001 0.000 0.283 516 T C -0.932 173.447 174.700 -0.535 0.000 0.988 516 T CA -0.283 61.601 62.100 -0.360 0.000 0.957 516 T CB 0.399 69.154 68.868 -0.187 0.000 0.930 516 T HN 0.269 nan 8.240 nan 0.000 0.443 517 F N 2.344 121.983 119.950 -0.518 0.000 2.556 517 F HA 0.741 5.269 4.527 0.001 0.000 0.327 517 F C 0.149 175.605 175.800 -0.575 0.000 1.059 517 F CA -1.544 56.118 58.000 -0.563 0.000 0.953 517 F CB 1.483 39.994 39.000 -0.814 0.000 1.227 517 F HN 0.476 nan 8.300 nan 0.000 0.478 518 I N 1.047 121.548 120.570 -0.115 0.000 2.534 518 I HA 0.896 5.067 4.170 0.001 0.000 0.288 518 I C -1.477 174.611 176.117 -0.047 0.000 1.077 518 I CA -0.391 60.860 61.300 -0.082 0.000 1.051 518 I CB 1.456 39.430 38.000 -0.043 0.000 1.234 518 I HN 0.647 nan 8.210 nan 0.000 0.425 519 A N 6.312 129.118 122.820 -0.024 0.000 2.354 519 A HA 0.878 5.199 4.320 0.001 0.000 0.321 519 A C -0.697 176.875 177.584 -0.020 0.000 1.125 519 A CA -0.480 51.528 52.037 -0.047 0.000 0.799 519 A CB 1.822 20.756 19.000 -0.111 0.000 1.293 519 A HN 1.180 nan 8.150 nan 0.000 0.452 520 V N -1.565 118.336 119.914 -0.021 0.000 2.715 520 V HA 0.706 4.827 4.120 0.001 0.000 0.310 520 V C -2.969 173.124 176.094 -0.002 0.000 1.054 520 V CA -2.831 59.468 62.300 -0.002 0.000 0.928 520 V CB 1.219 33.049 31.823 0.011 0.000 1.007 520 V HN 0.652 nan 8.190 nan 0.000 0.437 521 P HA 0.258 nan 4.420 nan 0.000 0.262 521 P C -0.334 176.974 177.300 0.014 0.000 1.182 521 P CA 0.666 63.767 63.100 0.001 0.000 0.761 521 P CB 0.365 32.068 31.700 0.006 0.000 0.795 522 A N 2.963 125.788 122.820 0.009 0.000 2.306 522 A HA 0.352 4.673 4.320 0.001 0.000 0.314 522 A C 1.515 179.112 177.584 0.021 0.000 1.164 522 A CA 0.016 52.066 52.037 0.023 0.000 0.822 522 A CB 0.162 19.178 19.000 0.026 0.000 1.130 522 A HN 0.578 nan 8.150 nan 0.000 0.496 523 S N 1.557 117.271 115.700 0.025 0.000 2.461 523 S HA -0.217 4.254 4.470 0.001 0.000 0.249 523 S C 0.799 175.409 174.600 0.016 0.000 1.012 523 S CA 1.621 59.832 58.200 0.019 0.000 0.982 523 S CB -0.568 62.643 63.200 0.019 0.000 0.764 523 S HN 0.901 nan 8.310 nan 0.000 0.506 524 N N -0.152 118.559 118.700 0.019 0.000 2.338 524 N HA 0.160 4.901 4.740 0.001 0.000 0.251 524 N C 0.223 175.740 175.510 0.011 0.000 1.199 524 N CA 0.558 53.618 53.050 0.017 0.000 0.879 524 N CB 0.508 39.011 38.487 0.026 0.000 1.159 524 N HN 0.352 nan 8.380 nan 0.000 0.514 525 S N -2.217 113.486 115.700 0.005 0.000 3.261 525 S HA -0.138 4.333 4.470 0.001 0.000 0.287 525 S C 0.661 175.262 174.600 0.003 0.000 1.281 525 S CA 0.938 59.134 58.200 -0.006 0.000 1.053 525 S CB -1.622 61.566 63.200 -0.019 0.000 1.251 525 S HN 0.791 nan 8.310 nan 0.000 0.659 526 G N -0.020 108.794 108.800 0.023 0.000 2.695 526 G HA2 0.696 4.657 3.960 0.001 0.000 0.213 526 G HA3 0.696 4.657 3.960 0.001 0.000 0.213 526 G C -0.547 174.354 174.900 0.001 0.000 1.406 526 G CA -0.628 44.502 45.100 0.050 0.000 1.049 526 G HN 0.591 nan 8.290 nan 0.000 0.573 527 L N -0.948 120.264 121.223 -0.017 0.000 2.401 527 L HA 0.466 4.807 4.340 0.001 0.000 0.266 527 L C -1.095 175.719 176.870 -0.094 0.000 0.991 527 L CA -0.797 53.959 54.840 -0.140 0.000 0.818 527 L CB 2.419 44.204 42.059 -0.457 0.000 1.321 527 L HN 0.478 nan 8.230 nan 0.000 0.413 528 C N 4.471 123.731 119.300 -0.067 0.000 2.293 528 C HA 0.536 4.997 4.460 0.001 0.000 0.323 528 C C 0.231 175.199 174.990 -0.037 0.000 1.240 528 C CA -0.542 58.474 59.018 -0.003 0.000 1.497 528 C CB -0.407 27.387 27.740 0.091 0.000 2.171 528 C HN 0.653 nan 8.230 nan 0.000 0.465 529 I N 6.929 127.436 120.570 -0.105 0.000 2.436 529 I HA 0.093 4.264 4.170 0.001 0.000 0.289 529 I C 1.219 177.389 176.117 0.089 0.000 1.083 529 I CA 0.184 61.425 61.300 -0.098 0.000 1.372 529 I CB 1.206 39.032 38.000 -0.289 0.000 1.408 529 I HN 0.706 nan 8.210 nan 0.000 0.516 530 V N 1.748 121.709 119.914 0.078 0.000 3.565 530 V HA 0.307 4.428 4.120 0.001 0.000 0.260 530 V C 0.393 176.560 176.094 0.122 0.000 1.231 530 V CA 0.205 62.557 62.300 0.088 0.000 1.100 530 V CB -0.578 31.212 31.823 -0.055 0.000 0.807 530 V HN 0.769 nan 8.190 nan 0.000 0.454 531 N N 0.802 119.569 118.700 0.111 0.000 2.336 531 N HA 0.606 5.347 4.740 0.001 0.000 0.290 531 N C -1.944 173.623 175.510 0.097 0.000 1.058 531 N CA -0.308 52.800 53.050 0.096 0.000 0.865 531 N CB 2.319 40.822 38.487 0.027 0.000 1.581 531 N HN 0.277 nan 8.380 nan 0.000 0.480 532 D N 0.906 121.367 120.400 0.102 0.000 2.602 532 D HA 0.137 4.778 4.640 0.001 0.000 0.245 532 D C -1.436 174.840 176.300 -0.040 0.000 1.325 532 D CA -0.307 53.693 54.000 -0.001 0.000 0.952 532 D CB 1.063 42.006 40.800 0.238 0.000 1.317 532 D HN 0.184 nan 8.370 nan 0.000 0.577 533 E N 3.820 123.940 120.200 -0.134 0.000 2.129 533 E HA 0.315 4.666 4.350 0.001 0.000 0.268 533 E C -1.362 175.212 176.600 -0.044 0.000 0.900 533 E CA -0.909 55.462 56.400 -0.047 0.000 0.755 533 E CB 1.322 31.001 29.700 -0.036 0.000 1.117 533 E HN 0.474 nan 8.360 nan 0.000 0.410 534 L N 6.254 127.510 121.223 0.056 0.000 2.287 534 L HA 0.487 4.828 4.340 0.001 0.000 0.287 534 L C -1.473 175.530 176.870 0.222 0.000 1.022 534 L CA -0.584 54.329 54.840 0.122 0.000 0.814 534 L CB 0.788 42.921 42.059 0.124 0.000 1.217 534 L HN 0.370 nan 8.230 nan 0.000 0.420 535 F N 6.089 126.103 119.950 0.106 0.000 2.402 535 F HA 0.672 5.199 4.527 0.001 0.000 0.355 535 F C -1.026 174.862 175.800 0.147 0.000 1.123 535 F CA -0.604 57.453 58.000 0.094 0.000 1.021 535 F CB 1.334 40.363 39.000 0.048 0.000 1.160 535 F HN 0.244 nan 8.300 nan 0.000 0.451 536 V N 7.486 127.096 119.914 -0.507 0.000 2.483 536 V HA 0.652 4.773 4.120 0.001 0.000 0.295 536 V C -0.368 175.305 176.094 -0.702 0.000 1.035 536 V CA -0.576 61.467 62.300 -0.429 0.000 0.896 536 V CB 1.723 33.237 31.823 -0.516 0.000 0.986 536 V HN 0.893 nan 8.190 nan 0.000 0.447 537 R N 2.912 123.145 120.500 -0.444 0.000 2.810 537 R HA 0.537 4.878 4.340 0.001 0.000 0.266 537 R C -1.091 175.085 176.300 -0.206 0.000 1.061 537 R CA -1.005 54.898 56.100 -0.328 0.000 0.943 537 R CB 1.728 31.897 30.300 -0.219 0.000 1.237 537 R HN 0.547 nan 8.270 nan 0.000 0.459 538 N N -0.277 118.344 118.700 -0.132 0.000 2.438 538 N HA 0.345 5.085 4.740 0.001 0.000 0.282 538 N C -0.666 174.790 175.510 -0.091 0.000 1.037 538 N CA -0.504 52.477 53.050 -0.115 0.000 0.942 538 N CB 1.790 40.232 38.487 -0.076 0.000 1.136 538 N HN 0.649 nan 8.380 nan 0.000 0.481 539 A N 1.769 124.523 122.820 -0.109 0.000 2.531 539 A HA 0.118 4.439 4.320 0.001 0.000 0.236 539 A C 0.627 178.162 177.584 -0.082 0.000 1.062 539 A CA -0.227 51.757 52.037 -0.088 0.000 0.760 539 A CB 0.017 18.953 19.000 -0.107 0.000 0.995 539 A HN 0.676 nan 8.150 nan 0.000 0.501 540 S N 2.091 117.754 115.700 -0.061 0.000 2.601 540 S HA 0.248 4.719 4.470 0.001 0.000 0.271 540 S C 1.126 175.678 174.600 -0.079 0.000 1.305 540 S CA 0.059 58.226 58.200 -0.055 0.000 1.022 540 S CB 1.212 64.393 63.200 -0.032 0.000 0.940 540 S HN 0.710 nan 8.310 nan 0.000 0.525 541 S N 1.446 117.101 115.700 -0.075 0.000 2.423 541 S HA -0.150 4.321 4.470 0.001 0.000 0.238 541 S C 1.610 176.159 174.600 -0.085 0.000 1.028 541 S CA 1.871 60.018 58.200 -0.089 0.000 1.000 541 S CB -0.579 62.582 63.200 -0.065 0.000 0.797 541 S HN 0.826 nan 8.310 nan 0.000 0.487 542 E N 1.215 121.379 120.200 -0.060 0.000 2.047 542 E HA -0.089 4.262 4.350 0.001 0.000 0.191 542 E C 2.115 178.684 176.600 -0.052 0.000 0.987 542 E CA 1.100 57.473 56.400 -0.046 0.000 0.799 542 E CB -0.207 29.476 29.700 -0.028 0.000 0.752 542 E HN 0.590 nan 8.360 nan 0.000 0.449 543 E N 0.304 120.469 120.200 -0.058 0.000 2.047 543 E HA -0.140 4.210 4.350 0.001 0.000 0.191 543 E C 2.186 178.726 176.600 -0.100 0.000 0.987 543 E CA 0.991 57.359 56.400 -0.053 0.000 0.799 543 E CB -0.220 29.454 29.700 -0.043 0.000 0.752 543 E HN 0.234 nan 8.360 nan 0.000 0.449 544 I N 1.417 121.872 120.570 -0.192 0.000 2.163 544 I HA -0.320 3.851 4.170 0.001 0.000 0.243 544 I C 2.639 178.537 176.117 -0.365 0.000 1.085 544 I CA 1.059 62.109 61.300 -0.417 0.000 1.347 544 I CB -0.390 37.325 38.000 -0.474 0.000 1.044 544 I HN 0.115 nan 8.210 nan 0.000 0.408 545 Q N 0.637 120.319 119.800 -0.196 0.000 2.077 545 Q HA -0.243 4.098 4.340 0.001 0.000 0.206 545 Q C 2.360 178.348 176.000 -0.021 0.000 0.989 545 Q CA 1.804 57.550 55.803 -0.095 0.000 0.853 545 Q CB -0.455 28.250 28.738 -0.055 0.000 0.907 545 Q HN 0.524 nan 8.270 nan 0.000 0.418 546 R N -0.074 120.418 120.500 -0.013 0.000 2.070 546 R HA -0.099 4.242 4.340 0.001 0.000 0.232 546 R C 2.333 178.689 176.300 0.093 0.000 1.138 546 R CA 1.258 57.379 56.100 0.034 0.000 0.936 546 R CB -0.483 29.832 30.300 0.025 0.000 0.839 546 R HN 0.276 nan 8.270 nan 0.000 0.429 547 A N 0.637 123.526 122.820 0.116 0.000 1.917 547 A HA -0.183 4.138 4.320 0.001 0.000 0.219 547 A C 1.657 179.514 177.584 0.455 0.000 1.182 547 A CA 1.562 53.757 52.037 0.263 0.000 0.633 547 A CB -0.505 18.682 19.000 0.313 0.000 0.819 547 A HN 0.271 nan 8.150 nan 0.000 0.448 548 F N -0.442 119.513 119.950 0.009 0.000 2.765 548 F HA 0.452 4.980 4.527 0.001 0.000 0.302 548 F C 1.449 177.253 175.800 0.007 0.000 1.111 548 F CA -0.706 57.298 58.000 0.007 0.000 1.359 548 F CB -1.026 37.977 39.000 0.004 0.000 1.097 548 F HN 0.183 nan 8.300 nan 0.000 0.577 549 A N 1.815 124.749 122.820 0.189 0.000 2.477 549 A HA 0.473 4.794 4.320 0.001 0.000 0.246 549 A C 0.570 178.199 177.584 0.076 0.000 1.078 549 A CA -0.004 52.097 52.037 0.106 0.000 0.770 549 A CB -0.287 18.756 19.000 0.072 0.000 1.011 549 A HN 0.423 nan 8.150 nan 0.000 0.494 550 M N 2.708 122.341 119.600 0.054 0.000 4.389 550 M HA 0.306 4.787 4.480 0.001 0.000 0.505 550 M C -2.633 173.683 176.300 0.026 0.000 2.125 550 M CA -1.037 54.283 55.300 0.034 0.000 0.468 550 M CB 0.239 32.852 32.600 0.022 0.000 1.449 550 M HN 0.473 nan 8.290 nan 0.000 0.568 551 P HA 0.484 nan 4.420 nan 0.000 0.272 551 P C -0.269 177.040 177.300 0.016 0.000 1.230 551 P CA -0.127 62.986 63.100 0.021 0.000 0.788 551 P CB 0.866 32.579 31.700 0.022 0.000 0.949 552 A N 3.541 126.369 122.820 0.013 0.000 2.462 552 A HA 0.377 4.698 4.320 0.001 0.000 0.243 552 A C -1.573 176.018 177.584 0.011 0.000 1.076 552 A CA -0.979 51.064 52.037 0.011 0.000 0.773 552 A CB -1.093 17.912 19.000 0.009 0.000 1.010 552 A HN 0.550 nan 8.150 nan 0.000 0.493 553 P HA 0.265 nan 4.420 nan 0.000 0.268 553 P C -0.264 177.041 177.300 0.009 0.000 1.205 553 P CA 0.235 63.341 63.100 0.009 0.000 0.771 553 P CB 0.777 32.482 31.700 0.008 0.000 0.858 554 T N 0.137 114.696 114.554 0.009 0.000 2.906 554 T HA 0.690 5.041 4.350 0.001 0.000 0.295 554 T C -2.139 172.565 174.700 0.008 0.000 1.075 554 T CA -1.230 60.875 62.100 0.008 0.000 1.005 554 T CB -0.094 68.779 68.868 0.008 0.000 1.136 554 T HN 0.219 nan 8.240 nan 0.000 0.498 555 P HA 0.000 nan 4.420 nan 0.000 0.216 555 P CA 0.000 63.104 63.100 0.007 0.000 0.800 555 P CB 0.000 31.703 31.700 0.006 0.000 0.726