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 3g9k_1_S DATA FIRST_RESID 352 DATA SEQUENCE TTHFVIIDRD GTVVSSTNTL SNFFGTGKYT AGFFLNNQLQ NXXXXXXXXX DATA SEQUENCE XPGKRSRTFX APTVLKKDGE TIGIGSPGGN RIPQILTPIL DKYTHGKGSL DATA SEQUENCE QDIINEYRFT FEKNTAYTEI QLSSEVKNEL SRKGLNVKKK VSPAFFGGVQ DATA SEQUENCE ALIKDERDNV ITGAGDGRRN GTWKSN 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 352 T HA 0.000 nan 4.350 nan 0.000 0.228 352 T C 0.000 174.738 174.700 0.064 0.000 1.109 352 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 352 T CB 0.000 68.835 68.868 -0.056 0.000 0.612 353 T N 1.601 116.210 114.554 0.091 0.000 2.912 353 T HA 0.548 4.900 4.350 0.003 0.000 0.299 353 T C -1.895 172.903 174.700 0.164 0.000 1.052 353 T CA -0.570 61.611 62.100 0.135 0.000 0.996 353 T CB 1.207 70.157 68.868 0.137 0.000 1.070 353 T HN 0.686 nan 8.240 nan 0.000 0.465 354 H N 4.331 123.451 119.070 0.083 0.000 2.529 354 H HA 0.610 5.168 4.556 0.003 0.000 0.348 354 H C -1.317 174.080 175.328 0.115 0.000 1.079 354 H CA -0.584 55.478 56.048 0.024 0.000 1.198 354 H CB 0.974 30.721 29.762 -0.025 0.000 1.521 354 H HN 0.603 nan 8.280 nan 0.000 0.514 355 F N 2.729 122.330 119.950 -0.582 0.000 2.611 355 F HA 0.697 5.224 4.527 0.001 0.000 0.324 355 F C -1.762 173.822 175.800 -0.360 0.000 1.061 355 F CA -0.932 56.883 58.000 -0.308 0.000 0.954 355 F CB 1.019 39.933 39.000 -0.143 0.000 1.301 355 F HN 0.094 nan 8.300 nan 0.000 0.482 356 V N 2.867 122.811 119.914 0.050 0.000 2.760 356 V HA 0.557 4.679 4.120 0.003 0.000 0.309 356 V C -0.545 175.639 176.094 0.149 0.000 1.077 356 V CA -0.746 61.570 62.300 0.027 0.000 0.910 356 V CB 1.761 33.609 31.823 0.042 0.000 1.008 356 V HN 0.790 nan 8.190 nan 0.000 0.424 357 I N 4.867 125.511 120.570 0.124 0.000 2.582 357 I HA 0.594 4.766 4.170 0.003 0.000 0.292 357 I C -1.023 175.135 176.117 0.068 0.000 1.066 357 I CA -0.551 60.821 61.300 0.121 0.000 1.053 357 I CB 2.374 40.465 38.000 0.152 0.000 1.241 357 I HN 0.423 nan 8.210 nan 0.000 0.421 358 I N 4.430 125.035 120.570 0.059 0.000 2.498 358 I HA 0.321 4.493 4.170 0.003 0.000 0.290 358 I C -0.987 175.155 176.117 0.041 0.000 1.032 358 I CA -0.655 60.668 61.300 0.039 0.000 1.073 358 I CB 2.038 40.053 38.000 0.026 0.000 1.251 358 I HN 0.581 nan 8.210 nan 0.000 0.426 359 D N 4.711 125.130 120.400 0.032 0.000 2.569 359 D HA 0.349 4.991 4.640 0.003 0.000 0.266 359 D C 0.783 177.097 176.300 0.024 0.000 1.164 359 D CA -0.684 53.333 54.000 0.029 0.000 1.071 359 D CB 0.768 41.584 40.800 0.026 0.000 1.183 359 D HN 0.315 nan 8.370 nan 0.000 0.613 360 R N -0.785 119.728 120.500 0.021 0.000 2.152 360 R HA -0.051 4.291 4.340 0.003 0.000 0.232 360 R C 0.505 176.814 176.300 0.015 0.000 1.117 360 R CA 1.218 57.329 56.100 0.018 0.000 0.981 360 R CB -0.172 30.138 30.300 0.016 0.000 0.870 360 R HN 0.499 nan 8.270 nan 0.000 0.451 361 D N -0.707 119.701 120.400 0.013 0.000 2.349 361 D HA 0.037 4.679 4.640 0.003 0.000 0.224 361 D C 1.063 177.369 176.300 0.010 0.000 1.029 361 D CA 0.892 54.898 54.000 0.011 0.000 0.879 361 D CB 0.571 41.376 40.800 0.009 0.000 0.906 361 D HN 0.422 nan 8.370 nan 0.000 0.528 362 G N 1.295 110.102 108.800 0.012 0.000 2.148 362 G HA2 -0.271 3.691 3.960 0.003 0.000 0.254 362 G HA3 -0.271 3.691 3.960 0.003 0.000 0.254 362 G C 0.491 175.396 174.900 0.008 0.000 0.981 362 G CA 0.388 45.494 45.100 0.010 0.000 0.670 362 G HN 0.285 nan 8.290 nan 0.000 0.528 363 T N 0.129 114.689 114.554 0.011 0.000 2.884 363 T HA 0.465 4.817 4.350 0.003 0.000 0.298 363 T C 0.251 174.958 174.700 0.011 0.000 0.998 363 T CA 0.483 62.588 62.100 0.009 0.000 1.124 363 T CB 2.321 71.196 68.868 0.011 0.000 0.931 363 T HN 1.114 nan 8.240 nan 0.000 0.531 364 V N 4.784 124.702 119.914 0.005 0.000 2.448 364 V HA 0.664 4.786 4.120 0.003 0.000 0.295 364 V C -0.746 175.346 176.094 -0.003 0.000 1.025 364 V CA -0.525 61.777 62.300 0.003 0.000 0.859 364 V CB 1.480 33.300 31.823 -0.005 0.000 0.988 364 V HN 0.673 nan 8.190 nan 0.000 0.431 365 V N 5.722 125.636 119.914 0.000 0.000 2.483 365 V HA 0.637 4.759 4.120 0.003 0.000 0.295 365 V C 0.114 176.148 176.094 -0.099 0.000 1.035 365 V CA -0.173 62.109 62.300 -0.030 0.000 0.896 365 V CB 1.876 33.710 31.823 0.019 0.000 0.986 365 V HN 0.954 nan 8.190 nan 0.000 0.447 366 S N 3.120 118.730 115.700 -0.150 0.000 2.707 366 S HA 0.633 5.105 4.470 0.003 0.000 0.303 366 S C -0.730 173.669 174.600 -0.335 0.000 1.132 366 S CA -0.349 57.727 58.200 -0.206 0.000 1.046 366 S CB 1.257 64.458 63.200 0.000 0.000 1.004 366 S HN 0.851 nan 8.310 nan 0.000 0.483 367 S N 3.077 118.279 115.700 -0.830 0.000 2.557 367 S HA 0.707 5.179 4.470 0.003 0.000 0.291 367 S C -0.786 173.406 174.600 -0.680 0.000 1.116 367 S CA -0.410 57.346 58.200 -0.740 0.000 0.992 367 S CB 1.750 64.405 63.200 -0.909 0.000 1.028 367 S HN 0.756 nan 8.310 nan 0.000 0.484 368 T N 3.977 118.425 114.554 -0.177 0.000 2.809 368 T HA 0.592 4.943 4.350 0.003 0.000 0.284 368 T C -1.176 173.529 174.700 0.008 0.000 0.992 368 T CA -0.694 61.404 62.100 -0.003 0.000 0.957 368 T CB 0.336 69.332 68.868 0.214 0.000 0.942 368 T HN 0.616 nan 8.240 nan 0.000 0.439 369 N N 2.582 121.311 118.700 0.049 0.000 2.335 369 N HA 0.715 5.457 4.740 0.003 0.000 0.304 369 N C -0.814 174.724 175.510 0.047 0.000 1.135 369 N CA -0.486 52.599 53.050 0.059 0.000 0.817 369 N CB 2.115 40.663 38.487 0.101 0.000 1.294 369 N HN 0.716 nan 8.380 nan 0.000 0.497 370 T N -0.170 114.402 114.554 0.031 0.000 2.802 370 T HA 0.439 4.791 4.350 0.003 0.000 0.311 370 T C -0.110 174.601 174.700 0.018 0.000 1.405 370 T CA -0.462 61.645 62.100 0.011 0.000 1.016 370 T CB 0.614 69.473 68.868 -0.015 0.000 1.352 370 T HN 0.307 nan 8.240 nan 0.000 0.498 371 L N 1.755 122.981 121.223 0.005 0.000 2.664 371 L HA 0.328 4.669 4.340 0.003 0.000 0.233 371 L C 1.351 178.217 176.870 -0.006 0.000 1.113 371 L CA -0.046 54.812 54.840 0.029 0.000 0.896 371 L CB 0.173 42.269 42.059 0.062 0.000 1.163 371 L HN 0.839 nan 8.230 nan 0.000 0.497 372 S N 0.203 115.866 115.700 -0.061 0.000 2.857 372 S HA -0.177 4.294 4.470 0.003 0.000 0.268 372 S C 0.139 174.663 174.600 -0.126 0.000 1.297 372 S CA 1.290 59.442 58.200 -0.081 0.000 1.280 372 S CB -0.983 62.199 63.200 -0.029 0.000 1.562 372 S HN 0.667 nan 8.310 nan 0.000 0.661 373 N N -1.141 117.466 118.700 -0.155 0.000 2.961 373 N HA 0.504 5.246 4.740 0.003 0.000 0.245 373 N C -1.453 173.934 175.510 -0.205 0.000 1.404 373 N CA -0.713 52.216 53.050 -0.201 0.000 0.880 373 N CB 0.296 38.756 38.487 -0.046 0.000 1.461 373 N HN -0.052 nan 8.380 nan 0.000 0.510 374 F N 1.863 121.782 119.950 -0.051 0.000 2.572 374 F HA 0.227 4.755 4.527 0.002 0.000 0.370 374 F C 0.940 176.674 175.800 -0.110 0.000 1.103 374 F CA 0.302 58.188 58.000 -0.190 0.000 1.286 374 F CB -0.432 38.464 39.000 -0.174 0.000 1.105 374 F HN 0.444 nan 8.300 nan 0.000 0.583 375 F N 0.762 120.710 119.950 -0.003 0.000 3.082 375 F HA -0.233 4.296 4.527 0.003 0.000 0.272 375 F C 1.494 177.244 175.800 -0.083 0.000 0.936 375 F CA 0.590 58.418 58.000 -0.286 0.000 0.920 375 F CB -2.074 36.472 39.000 -0.756 0.000 0.901 375 F HN 0.907 nan 8.300 nan 0.000 0.695 376 G N 0.758 109.631 108.800 0.123 0.000 2.652 376 G HA2 -0.453 3.509 3.960 0.003 0.000 0.318 376 G HA3 -0.453 3.509 3.960 0.003 0.000 0.318 376 G C 1.088 176.067 174.900 0.132 0.000 1.295 376 G CA 1.964 47.141 45.100 0.129 0.000 0.999 376 G HN 1.184 nan 8.290 nan 0.000 0.548 377 T N -1.188 113.454 114.554 0.146 0.000 3.007 377 T HA 0.327 4.678 4.350 0.003 0.000 0.270 377 T C 2.693 177.484 174.700 0.150 0.000 1.107 377 T CA 1.993 64.170 62.100 0.128 0.000 1.118 377 T CB -0.266 68.673 68.868 0.119 0.000 0.889 377 T HN 2.783 nan 8.240 nan 0.000 0.506 378 G N 1.288 110.223 108.800 0.225 0.000 2.225 378 G HA2 -0.259 3.703 3.960 0.003 0.000 0.254 378 G HA3 -0.259 3.703 3.960 0.003 0.000 0.254 378 G C 0.143 175.293 174.900 0.415 0.000 0.988 378 G CA 0.166 45.422 45.100 0.260 0.000 0.625 378 G HN 0.654 nan 8.290 nan 0.000 0.527 379 K N -0.290 120.289 120.400 0.298 0.000 2.355 379 K HA 0.420 4.742 4.320 0.003 0.000 0.270 379 K C -0.758 175.999 176.600 0.262 0.000 1.003 379 K CA 0.022 56.441 56.287 0.220 0.000 0.957 379 K CB 0.999 33.572 32.500 0.121 0.000 0.939 379 K HN 0.373 nan 8.250 nan 0.000 0.482 380 Y N 0.562 120.812 120.300 -0.083 0.000 2.401 380 Y HA 0.230 4.782 4.550 0.003 0.000 0.330 380 Y C -0.977 174.706 175.900 -0.361 0.000 1.071 380 Y CA -0.350 57.550 58.100 -0.334 0.000 1.049 380 Y CB 2.225 40.406 38.460 -0.465 0.000 1.239 380 Y HN 0.600 nan 8.280 nan 0.000 0.437 381 T N 4.174 118.186 114.554 -0.903 0.000 2.889 381 T HA 0.563 4.915 4.350 0.003 0.000 0.315 381 T C -0.306 173.778 174.700 -1.026 0.000 1.291 381 T CA 0.135 61.776 62.100 -0.766 0.000 1.028 381 T CB 1.197 69.796 68.868 -0.448 0.000 1.235 381 T HN 1.677 nan 8.240 nan 0.000 0.491 382 A N 1.166 123.647 122.820 -0.565 0.000 2.799 382 A HA 0.092 4.413 4.320 0.003 0.000 0.287 382 A C 1.639 179.067 177.584 -0.260 0.000 1.484 382 A CA 2.005 53.864 52.037 -0.297 0.000 0.813 382 A CB -2.229 16.733 19.000 -0.063 0.000 1.009 382 A HN 2.692 nan 8.150 nan 0.000 0.545 383 G N -3.407 105.039 108.800 -0.591 0.000 2.159 383 G HA2 0.023 3.985 3.960 0.003 0.000 0.256 383 G HA3 0.023 3.985 3.960 0.003 0.000 0.256 383 G C 0.105 174.780 174.900 -0.375 0.000 0.977 383 G CA 0.756 45.605 45.100 -0.418 0.000 0.652 383 G HN 2.433 nan 8.290 nan 0.000 0.531 384 F N -1.990 117.518 119.950 -0.737 0.000 2.626 384 F HA 0.849 5.378 4.527 0.004 0.000 0.311 384 F C -0.598 174.991 175.800 -0.352 0.000 1.088 384 F CA -2.920 54.866 58.000 -0.357 0.000 0.949 384 F CB 0.796 39.725 39.000 -0.119 0.000 1.322 384 F HN -0.101 nan 8.300 nan 0.000 0.461 385 F N 2.435 122.585 119.950 0.333 0.000 2.396 385 F HA 0.547 5.076 4.527 0.002 0.000 0.343 385 F C -0.045 175.929 175.800 0.289 0.000 1.104 385 F CA -0.599 57.586 58.000 0.309 0.000 1.161 385 F CB 1.326 40.563 39.000 0.395 0.000 1.146 385 F HN 0.327 nan 8.300 nan 0.000 0.522 386 L N 3.649 125.091 121.223 0.365 0.000 2.292 386 L HA 0.272 4.614 4.340 0.003 0.000 0.284 386 L C 0.084 177.097 176.870 0.239 0.000 1.065 386 L CA -0.918 54.088 54.840 0.277 0.000 0.806 386 L CB 0.845 43.000 42.059 0.161 0.000 1.175 386 L HN 0.689 nan 8.230 nan 0.000 0.431 387 N N 1.839 120.654 118.700 0.192 0.000 2.305 387 N HA -0.043 4.699 4.740 0.003 0.000 0.232 387 N C -0.541 175.032 175.510 0.104 0.000 1.274 387 N CA -0.369 52.759 53.050 0.131 0.000 0.870 387 N CB 0.154 38.698 38.487 0.095 0.000 1.105 387 N HN 0.691 nan 8.380 nan 0.000 0.436 388 N N -0.920 117.825 118.700 0.074 0.000 2.456 388 N HA 0.148 4.890 4.740 0.003 0.000 0.296 388 N C -1.224 174.308 175.510 0.036 0.000 1.102 388 N CA -0.997 52.086 53.050 0.054 0.000 0.924 388 N CB 1.416 39.930 38.487 0.044 0.000 1.186 388 N HN 0.742 nan 8.380 nan 0.000 0.492 389 Q N 2.099 121.919 119.800 0.033 0.000 2.333 389 Q HA 0.274 4.616 4.340 0.003 0.000 0.265 389 Q C -1.147 174.864 176.000 0.018 0.000 0.989 389 Q CA -0.954 54.863 55.803 0.024 0.000 0.842 389 Q CB 0.821 29.574 28.738 0.025 0.000 1.262 389 Q HN 0.543 nan 8.270 nan 0.000 0.451 390 L N 3.275 124.506 121.223 0.013 0.000 2.426 390 L HA 0.094 4.436 4.340 0.003 0.000 0.271 390 L C 0.707 177.586 176.870 0.014 0.000 1.169 390 L CA 0.623 55.472 54.840 0.014 0.000 0.836 390 L CB 1.121 43.189 42.059 0.016 0.000 1.112 390 L HN 0.758 nan 8.230 nan 0.000 0.465 391 Q N 2.298 122.108 119.800 0.016 0.000 2.414 391 Q HA 0.124 4.465 4.340 0.003 0.000 0.286 391 Q C -0.186 175.821 176.000 0.012 0.000 0.941 391 Q CA -0.191 55.620 55.803 0.013 0.000 0.951 391 Q CB -0.050 28.697 28.738 0.015 0.000 1.188 391 Q HN 0.502 nan 8.270 nan 0.000 0.418 404 G N 0.688 109.490 108.800 0.004 0.000 3.297 404 G HA2 0.120 4.082 3.960 0.003 0.000 0.225 404 G HA3 0.120 4.082 3.960 0.003 0.000 0.225 404 G C 0.318 175.218 174.900 0.000 0.000 1.171 404 G CA 0.424 45.526 45.100 0.003 0.000 1.652 404 G HN 0.467 nan 8.290 nan 0.000 0.564 405 K N 0.133 120.533 120.400 -0.000 0.000 2.118 405 K HA 0.440 4.762 4.320 0.003 0.000 0.267 405 K C 0.337 176.935 176.600 -0.004 0.000 0.991 405 K CA -0.736 55.549 56.287 -0.003 0.000 0.916 405 K CB 0.791 33.289 32.500 -0.003 0.000 1.041 405 K HN 0.162 nan 8.250 nan 0.000 0.455 406 R N 1.210 121.705 120.500 -0.009 0.000 2.407 406 R HA 0.188 4.530 4.340 0.003 0.000 0.303 406 R C -0.273 176.017 176.300 -0.016 0.000 0.981 406 R CA -0.624 55.469 56.100 -0.011 0.000 0.905 406 R CB 1.612 31.903 30.300 -0.015 0.000 1.099 406 R HN 0.763 nan 8.270 nan 0.000 0.459 407 S N 2.274 117.965 115.700 -0.015 0.000 2.632 407 S HA 0.343 4.815 4.470 0.003 0.000 0.267 407 S C 0.184 174.761 174.600 -0.038 0.000 1.276 407 S CA -0.977 57.211 58.200 -0.020 0.000 0.998 407 S CB 0.961 64.156 63.200 -0.009 0.000 0.953 407 S HN 0.327 nan 8.310 nan 0.000 0.547 408 R N 1.059 121.526 120.500 -0.054 0.000 2.590 408 R HA 0.451 4.792 4.340 0.003 0.000 0.274 408 R C 0.317 176.554 176.300 -0.104 0.000 1.061 408 R CA 0.033 56.072 56.100 -0.102 0.000 1.081 408 R CB 0.298 30.515 30.300 -0.138 0.000 0.984 408 R HN 0.840 nan 8.270 nan 0.000 0.448 409 T N 1.713 116.183 114.554 -0.141 0.000 2.909 409 T HA 0.587 4.939 4.350 0.003 0.000 0.299 409 T C -0.554 174.047 174.700 -0.166 0.000 1.073 409 T CA -0.550 61.498 62.100 -0.087 0.000 0.999 409 T CB 0.625 69.475 68.868 -0.030 0.000 1.098 409 T HN 0.244 nan 8.240 nan 0.000 0.477 413 P HA 0.386 nan 4.420 nan 0.000 0.265 413 P C -0.195 177.092 177.300 -0.022 0.000 1.193 413 P CA 0.892 63.998 63.100 0.011 0.000 0.765 413 P CB 0.971 32.718 31.700 0.079 0.000 0.823 414 T N 1.470 116.005 114.554 -0.031 0.000 2.916 414 T HA 0.442 4.794 4.350 0.003 0.000 0.305 414 T C -0.780 173.903 174.700 -0.030 0.000 1.119 414 T CA -0.427 61.650 62.100 -0.038 0.000 1.008 414 T CB 1.582 70.416 68.868 -0.057 0.000 1.129 414 T HN 0.113 nan 8.240 nan 0.000 0.480 415 V N 3.042 122.940 119.914 -0.026 0.000 2.709 415 V HA 0.627 4.749 4.120 0.003 0.000 0.308 415 V C -1.237 174.844 176.094 -0.022 0.000 1.062 415 V CA -0.816 61.469 62.300 -0.025 0.000 0.901 415 V CB 1.884 33.695 31.823 -0.020 0.000 1.003 415 V HN 0.666 nan 8.190 nan 0.000 0.425 416 L N 4.937 126.146 121.223 -0.023 0.000 2.341 416 L HA 0.667 5.009 4.340 0.003 0.000 0.278 416 L C -0.262 176.603 176.870 -0.008 0.000 1.005 416 L CA -0.197 54.635 54.840 -0.013 0.000 0.818 416 L CB 1.817 43.871 42.059 -0.008 0.000 1.259 416 L HN 0.519 nan 8.230 nan 0.000 0.418 417 K N 3.141 123.539 120.400 -0.005 0.000 2.468 417 K HA 0.673 4.995 4.320 0.003 0.000 0.252 417 K C -1.170 175.429 176.600 -0.001 0.000 0.932 417 K CA -0.957 55.328 56.287 -0.003 0.000 0.794 417 K CB 2.917 35.414 32.500 -0.005 0.000 1.241 417 K HN 0.380 nan 8.250 nan 0.000 0.428 418 K N 0.881 121.282 120.400 0.001 0.000 2.433 418 K HA 0.265 4.587 4.320 0.003 0.000 0.252 418 K C -1.316 175.283 176.600 -0.001 0.000 1.015 418 K CA -1.022 55.264 56.287 -0.001 0.000 0.860 418 K CB 1.518 34.018 32.500 -0.001 0.000 1.359 418 K HN 0.524 nan 8.250 nan 0.000 0.452 419 D N 0.522 120.920 120.400 -0.003 0.000 2.531 419 D HA 0.099 4.741 4.640 0.003 0.000 0.239 419 D C 1.113 177.413 176.300 -0.001 0.000 1.144 419 D CA 1.797 55.795 54.000 -0.003 0.000 0.869 419 D CB 0.591 41.389 40.800 -0.004 0.000 1.160 419 D HN 0.785 nan 8.370 nan 0.000 0.484 420 G N 2.163 110.964 108.800 0.001 0.000 2.225 420 G HA2 -0.286 3.675 3.960 0.003 0.000 0.254 420 G HA3 -0.286 3.675 3.960 0.003 0.000 0.254 420 G C 0.343 175.247 174.900 0.006 0.000 0.988 420 G CA 0.387 45.489 45.100 0.002 0.000 0.625 420 G HN 0.625 nan 8.290 nan 0.000 0.527 421 E N -0.240 119.965 120.200 0.008 0.000 2.335 421 E HA 0.584 4.935 4.350 0.003 0.000 0.280 421 E C -1.340 175.264 176.600 0.007 0.000 0.918 421 E CA -0.409 55.999 56.400 0.013 0.000 0.765 421 E CB 1.511 31.231 29.700 0.033 0.000 1.218 421 E HN 0.076 nan 8.360 nan 0.000 0.425 422 T N 4.149 118.701 114.554 -0.003 0.000 2.848 422 T HA 0.547 4.898 4.350 0.003 0.000 0.285 422 T C -0.563 174.118 174.700 -0.033 0.000 0.995 422 T CA -0.431 61.661 62.100 -0.013 0.000 0.970 422 T CB 0.555 69.416 68.868 -0.012 0.000 0.976 422 T HN 0.320 nan 8.240 nan 0.000 0.441 423 I N 2.052 122.597 120.570 -0.041 0.000 2.465 423 I HA 0.615 4.786 4.170 0.003 0.000 0.291 423 I C 0.489 176.568 176.117 -0.063 0.000 1.014 423 I CA -0.867 60.386 61.300 -0.078 0.000 1.093 423 I CB 2.095 40.032 38.000 -0.105 0.000 1.267 423 I HN 0.720 nan 8.210 nan 0.000 0.431 424 G N 6.496 115.256 108.800 -0.066 0.000 2.416 424 G HA2 0.807 4.769 3.960 0.003 0.000 0.324 424 G HA3 0.807 4.769 3.960 0.003 0.000 0.324 424 G C -1.286 173.595 174.900 -0.031 0.000 1.194 424 G CA -0.461 44.619 45.100 -0.033 0.000 0.922 424 G HN 0.579 nan 8.290 nan 0.000 0.467 425 I N 0.930 121.490 120.570 -0.016 0.000 2.908 425 I HA 0.785 4.957 4.170 0.003 0.000 0.300 425 I C -0.135 175.840 176.117 -0.236 0.000 1.385 425 I CA -0.425 60.829 61.300 -0.077 0.000 1.004 425 I CB 2.332 40.253 38.000 -0.131 0.000 1.309 425 I HN 0.944 nan 8.210 nan 0.000 0.449 426 G N 2.582 111.043 108.800 -0.564 0.000 2.441 426 G HA2 0.564 4.525 3.960 0.003 0.000 0.294 426 G HA3 0.564 4.525 3.960 0.003 0.000 0.294 426 G C -2.028 172.429 174.900 -0.739 0.000 1.393 426 G CA -0.188 44.222 45.100 -1.149 0.000 0.796 426 G HN 0.684 nan 8.290 nan 0.000 0.494 427 S N 0.016 115.420 115.700 -0.493 0.000 2.543 427 S HA 0.800 5.272 4.470 0.003 0.000 0.274 427 S C -2.866 171.692 174.600 -0.069 0.000 1.149 427 S CA -0.699 57.407 58.200 -0.158 0.000 0.866 427 S CB 2.350 65.479 63.200 -0.119 0.000 1.111 427 S HN 0.597 nan 8.310 nan 0.000 0.457 428 P HA 0.525 nan 4.420 nan 0.000 0.289 428 P C 0.453 177.706 177.300 -0.077 0.000 1.299 428 P CA 0.447 63.534 63.100 -0.021 0.000 0.766 428 P CB 0.393 32.104 31.700 0.020 0.000 1.226 429 G N -2.763 105.960 108.800 -0.128 0.000 2.155 429 G HA2 0.193 4.155 3.960 0.003 0.000 0.130 429 G HA3 0.193 4.155 3.960 0.003 0.000 0.130 429 G C 0.573 175.316 174.900 -0.261 0.000 1.027 429 G CA 0.278 45.244 45.100 -0.222 0.000 0.705 429 G HN 0.870 nan 8.290 nan 0.000 0.496 430 G N 1.342 110.033 108.800 -0.182 0.000 2.611 430 G HA2 -0.229 3.733 3.960 0.003 0.000 0.301 430 G HA3 -0.229 3.733 3.960 0.003 0.000 0.301 430 G C 1.029 175.820 174.900 -0.183 0.000 1.233 430 G CA 1.252 46.262 45.100 -0.151 0.000 0.993 430 G HN 1.999 nan 8.290 nan 0.000 0.553 431 N N 1.085 119.595 118.700 -0.316 0.000 2.571 431 N HA 0.046 4.787 4.740 0.003 0.000 0.189 431 N C 1.726 176.780 175.510 -0.760 0.000 1.154 431 N CA 1.481 54.043 53.050 -0.813 0.000 0.907 431 N CB -0.130 37.966 38.487 -0.652 0.000 0.977 431 N HN 0.716 nan 8.380 nan 0.000 0.449 432 R N -0.353 119.872 120.500 -0.459 0.000 2.290 432 R HA 0.345 4.686 4.340 0.003 0.000 0.197 432 R C 1.615 177.777 176.300 -0.229 0.000 0.913 432 R CA -0.088 55.806 56.100 -0.343 0.000 1.040 432 R CB -0.010 30.035 30.300 -0.425 0.000 0.992 432 R HN 0.225 nan 8.270 nan 0.000 0.500 433 I N 2.328 122.783 120.570 -0.192 0.000 2.087 433 I HA -0.264 3.907 4.170 0.003 0.000 0.240 433 I C -0.649 175.433 176.117 -0.058 0.000 1.054 433 I CA 1.726 62.969 61.300 -0.096 0.000 1.311 433 I CB -0.888 37.092 38.000 -0.032 0.000 1.024 433 I HN 0.090 nan 8.210 nan 0.000 0.402 434 P HA -0.143 nan 4.420 nan 0.000 0.223 434 P C 1.305 178.602 177.300 -0.005 0.000 1.151 434 P CA 1.337 64.446 63.100 0.015 0.000 0.787 434 P CB -0.109 31.643 31.700 0.086 0.000 0.788 435 Q N -0.489 119.295 119.800 -0.027 0.000 2.167 435 Q HA -0.052 4.290 4.340 0.003 0.000 0.202 435 Q C 2.277 178.236 176.000 -0.068 0.000 0.970 435 Q CA 1.010 56.802 55.803 -0.017 0.000 0.855 435 Q CB -0.415 28.328 28.738 0.008 0.000 0.911 435 Q HN 0.325 nan 8.270 nan 0.000 0.438 436 I N 0.235 120.761 120.570 -0.074 0.000 2.233 436 I HA -0.257 3.915 4.170 0.003 0.000 0.243 436 I C 2.043 178.117 176.117 -0.071 0.000 1.093 436 I CA 1.008 62.263 61.300 -0.074 0.000 1.380 436 I CB -0.070 37.894 38.000 -0.060 0.000 1.067 436 I HN 0.150 nan 8.210 nan 0.000 0.413 437 L N -0.251 120.936 121.223 -0.060 0.000 2.156 437 L HA -0.129 4.213 4.340 0.003 0.000 0.208 437 L C 2.547 179.399 176.870 -0.029 0.000 1.095 437 L CA 1.113 55.921 54.840 -0.054 0.000 0.770 437 L CB -0.744 41.276 42.059 -0.064 0.000 0.914 437 L HN 0.240 nan 8.230 nan 0.000 0.439 438 T N 0.192 114.737 114.554 -0.016 0.000 2.674 438 T HA -0.078 4.273 4.350 0.003 0.000 0.265 438 T C -0.496 174.219 174.700 0.025 0.000 1.039 438 T CA 1.350 63.458 62.100 0.014 0.000 1.150 438 T CB -1.019 67.868 68.868 0.031 0.000 0.864 438 T HN 0.228 nan 8.240 nan 0.000 0.427 439 P HA 0.063 nan 4.420 nan 0.000 0.218 439 P C 1.398 178.715 177.300 0.029 0.000 1.149 439 P CA 0.805 63.915 63.100 0.016 0.000 0.817 439 P CB -0.202 31.465 31.700 -0.054 0.000 0.785 440 I N -1.118 119.453 120.570 0.003 0.000 2.142 440 I HA -0.231 3.941 4.170 0.003 0.000 0.240 440 I C 2.350 178.508 176.117 0.068 0.000 1.078 440 I CA 1.443 62.754 61.300 0.018 0.000 1.343 440 I CB -0.690 37.296 38.000 -0.023 0.000 1.046 440 I HN -0.128 nan 8.210 nan 0.000 0.405 441 L N 0.258 121.515 121.223 0.057 0.000 2.083 441 L HA -0.245 4.096 4.340 0.003 0.000 0.209 441 L C 2.218 179.183 176.870 0.159 0.000 1.083 441 L CA 1.468 56.369 54.840 0.102 0.000 0.752 441 L CB -0.633 41.457 42.059 0.051 0.000 0.899 441 L HN 0.316 nan 8.230 nan 0.000 0.433 442 D N 0.360 120.848 120.400 0.147 0.000 2.092 442 D HA -0.215 4.427 4.640 0.003 0.000 0.193 442 D C 2.143 178.604 176.300 0.270 0.000 0.994 442 D CA 1.556 55.688 54.000 0.221 0.000 0.828 442 D CB 0.138 41.015 40.800 0.129 0.000 0.963 442 D HN 0.108 nan 8.370 nan 0.000 0.450 443 K N -1.216 119.284 120.400 0.167 0.000 2.097 443 K HA -0.168 4.154 4.320 0.003 0.000 0.205 443 K C 2.154 178.842 176.600 0.147 0.000 1.050 443 K CA 1.006 57.378 56.287 0.143 0.000 0.938 443 K CB -0.336 32.226 32.500 0.102 0.000 0.718 443 K HN 0.284 nan 8.250 nan 0.000 0.442 444 Y N 2.055 122.386 120.300 0.051 0.000 2.163 444 Y HA -0.234 4.317 4.550 0.002 0.000 0.288 444 Y C 2.445 178.348 175.900 0.004 0.000 1.136 444 Y CA 2.046 60.155 58.100 0.015 0.000 1.147 444 Y CB -0.491 37.963 38.460 -0.011 0.000 0.987 444 Y HN 0.124 nan 8.280 nan 0.000 0.509 445 T N -3.064 111.469 114.554 -0.034 0.000 3.023 445 T HA -0.104 4.248 4.350 0.003 0.000 0.266 445 T C 1.334 175.845 174.700 -0.316 0.000 1.093 445 T CA 1.360 63.342 62.100 -0.197 0.000 1.129 445 T CB -0.500 68.290 68.868 -0.130 0.000 0.899 445 T HN 0.482 nan 8.240 nan 0.000 0.491 446 H N 1.038 120.059 119.070 -0.081 0.000 2.526 446 H HA 0.347 4.905 4.556 0.003 0.000 0.274 446 H C 1.811 177.088 175.328 -0.086 0.000 0.999 446 H CA 0.371 56.381 56.048 -0.064 0.000 1.157 446 H CB 0.151 29.899 29.762 -0.023 0.000 1.407 446 H HN 0.627 nan 8.280 nan 0.000 0.568 447 G N 1.709 110.461 108.800 -0.080 0.000 2.130 447 G HA2 -0.292 3.670 3.960 0.003 0.000 0.216 447 G HA3 -0.292 3.670 3.960 0.003 0.000 0.216 447 G C 1.133 176.001 174.900 -0.054 0.000 0.999 447 G CA 0.411 45.444 45.100 -0.112 0.000 0.686 447 G HN 0.389 nan 8.290 nan 0.000 0.515 448 K N 0.025 120.415 120.400 -0.017 0.000 2.288 448 K HA 0.363 4.684 4.320 0.003 0.000 0.201 448 K C 1.404 178.014 176.600 0.016 0.000 1.048 448 K CA 1.516 57.812 56.287 0.016 0.000 0.956 448 K CB -0.094 32.432 32.500 0.043 0.000 0.746 448 K HN 1.313 nan 8.250 nan 0.000 0.461 449 G N -0.380 108.428 108.800 0.013 0.000 2.345 449 G HA2 -0.032 3.929 3.960 0.003 0.000 0.285 449 G HA3 -0.032 3.929 3.960 0.003 0.000 0.285 449 G C -1.311 173.643 174.900 0.090 0.000 1.297 449 G CA -0.373 44.748 45.100 0.035 0.000 0.875 449 G HN 0.146 nan 8.290 nan 0.000 0.506 450 S N -0.459 115.298 115.700 0.095 0.000 2.572 450 S HA 0.337 4.808 4.470 0.003 0.000 0.279 450 S C 1.540 176.229 174.600 0.148 0.000 1.341 450 S CA 0.241 58.519 58.200 0.131 0.000 1.043 450 S CB 1.437 64.682 63.200 0.074 0.000 0.887 450 S HN 1.584 nan 8.310 nan 0.000 0.516 451 L N 1.572 122.875 121.223 0.132 0.000 2.081 451 L HA -0.108 4.234 4.340 0.003 0.000 0.212 451 L C 2.679 179.522 176.870 -0.044 0.000 1.080 451 L CA 2.214 57.026 54.840 -0.046 0.000 0.754 451 L CB -1.253 40.596 42.059 -0.350 0.000 0.893 451 L HN 0.988 nan 8.230 nan 0.000 0.433 452 Q N -0.508 119.274 119.800 -0.031 0.000 2.046 452 Q HA -0.199 4.143 4.340 0.003 0.000 0.200 452 Q C 1.939 177.944 176.000 0.007 0.000 0.975 452 Q CA 2.104 57.903 55.803 -0.006 0.000 0.836 452 Q CB -0.332 28.428 28.738 0.037 0.000 0.896 452 Q HN 0.562 nan 8.270 nan 0.000 0.428 453 D N -0.191 120.220 120.400 0.019 0.000 2.104 453 D HA -0.174 4.468 4.640 0.003 0.000 0.194 453 D C 1.947 178.244 176.300 -0.005 0.000 0.994 453 D CA 1.615 55.619 54.000 0.007 0.000 0.830 453 D CB -0.156 40.655 40.800 0.019 0.000 0.959 453 D HN 0.362 nan 8.370 nan 0.000 0.452 454 I N 1.057 121.637 120.570 0.017 0.000 2.163 454 I HA -0.265 3.907 4.170 0.003 0.000 0.243 454 I C 2.550 178.659 176.117 -0.014 0.000 1.085 454 I CA 0.826 62.136 61.300 0.016 0.000 1.347 454 I CB -0.193 37.842 38.000 0.057 0.000 1.044 454 I HN -0.025 nan 8.210 nan 0.000 0.408 455 I N 0.719 121.276 120.570 -0.021 0.000 2.264 455 I HA -0.322 3.850 4.170 0.003 0.000 0.248 455 I C 1.948 178.041 176.117 -0.040 0.000 1.111 455 I CA 1.749 63.032 61.300 -0.029 0.000 1.382 455 I CB -0.538 37.446 38.000 -0.027 0.000 1.060 455 I HN 0.345 nan 8.210 nan 0.000 0.418 456 N N 0.091 118.759 118.700 -0.053 0.000 2.396 456 N HA -0.127 4.614 4.740 0.003 0.000 0.180 456 N C 0.807 176.195 175.510 -0.203 0.000 1.028 456 N CA -0.002 52.987 53.050 -0.101 0.000 0.893 456 N CB 0.043 38.477 38.487 -0.088 0.000 0.967 456 N HN 0.357 nan 8.380 nan 0.000 0.440 457 E N 0.605 120.711 120.200 -0.157 0.000 2.415 457 E HA -0.062 4.290 4.350 0.003 0.000 0.262 457 E C -0.689 175.803 176.600 -0.180 0.000 1.038 457 E CA -0.314 55.976 56.400 -0.184 0.000 0.921 457 E CB 0.438 30.103 29.700 -0.058 0.000 0.950 457 E HN 0.073 nan 8.360 nan 0.000 0.438 458 Y N 2.341 122.618 120.300 -0.039 0.000 2.480 458 Y HA 0.099 4.650 4.550 0.003 0.000 0.338 458 Y C 0.862 176.688 175.900 -0.123 0.000 1.220 458 Y CA 0.351 58.391 58.100 -0.101 0.000 1.430 458 Y CB 0.517 38.925 38.460 -0.087 0.000 1.311 458 Y HN 0.397 nan 8.280 nan 0.000 0.575 459 R N 2.043 122.471 120.500 -0.120 0.000 2.902 459 R HA 0.714 5.056 4.340 0.003 0.000 0.258 459 R C -1.490 174.668 176.300 -0.237 0.000 1.071 459 R CA -0.958 55.005 56.100 -0.228 0.000 1.024 459 R CB 1.615 31.786 30.300 -0.214 0.000 1.184 459 R HN 0.600 nan 8.270 nan 0.000 0.492 460 F N -1.825 118.097 119.950 -0.046 0.000 2.601 460 F HA 0.701 5.230 4.527 0.003 0.000 0.309 460 F C -0.734 175.140 175.800 0.123 0.000 1.089 460 F CA -0.871 57.151 58.000 0.037 0.000 0.940 460 F CB 1.885 40.820 39.000 -0.109 0.000 1.273 460 F HN 0.540 nan 8.300 nan 0.000 0.450 461 T N -1.003 113.719 114.554 0.280 0.000 2.865 461 T HA 0.778 5.130 4.350 0.003 0.000 0.294 461 T C -1.523 173.089 174.700 -0.147 0.000 1.119 461 T CA -0.829 61.346 62.100 0.124 0.000 1.007 461 T CB 1.930 70.916 68.868 0.197 0.000 1.225 461 T HN 0.552 nan 8.240 nan 0.000 0.515 462 F N 0.420 120.520 119.950 0.249 0.000 2.532 462 F HA 0.712 5.241 4.527 0.003 0.000 0.321 462 F C 0.076 175.945 175.800 0.115 0.000 1.089 462 F CA -0.708 57.379 58.000 0.144 0.000 0.926 462 F CB 2.299 41.366 39.000 0.111 0.000 1.168 462 F HN 0.778 nan 8.300 nan 0.000 0.459 463 E N 3.091 123.425 120.200 0.223 0.000 2.283 463 E HA 0.493 4.844 4.350 0.003 0.000 0.258 463 E C -0.362 176.300 176.600 0.103 0.000 0.893 463 E CA -0.579 55.926 56.400 0.176 0.000 0.798 463 E CB 1.002 30.877 29.700 0.291 0.000 1.242 463 E HN 0.471 nan 8.360 nan 0.000 0.414 464 K N 2.599 123.057 120.400 0.097 0.000 1.824 464 K HA -0.319 4.003 4.320 0.003 0.000 0.120 464 K C 0.551 177.188 176.600 0.062 0.000 1.268 464 K CA 1.985 58.310 56.287 0.063 0.000 0.420 464 K CB -1.231 31.297 32.500 0.047 0.000 0.586 464 K HN 0.575 nan 8.250 nan 0.000 0.907 465 N N 0.033 118.753 118.700 0.033 0.000 2.461 465 N HA 0.069 4.811 4.740 0.003 0.000 0.188 465 N C -0.891 174.637 175.510 0.029 0.000 1.134 465 N CA 0.636 53.703 53.050 0.029 0.000 0.878 465 N CB 0.341 38.834 38.487 0.009 0.000 0.972 465 N HN 0.389 nan 8.380 nan 0.000 0.456 466 T N 0.018 114.559 114.554 -0.022 0.000 2.875 466 T HA 0.613 4.965 4.350 0.003 0.000 0.284 466 T C -0.347 174.267 174.700 -0.144 0.000 0.995 466 T CA -0.689 61.312 62.100 -0.164 0.000 1.060 466 T CB 1.687 70.288 68.868 -0.444 0.000 0.967 466 T HN 0.112 nan 8.240 nan 0.000 0.476 467 A N 2.947 125.659 122.820 -0.180 0.000 2.258 467 A HA 0.628 4.950 4.320 0.003 0.000 0.316 467 A C -1.079 176.324 177.584 -0.301 0.000 1.279 467 A CA -0.627 51.200 52.037 -0.350 0.000 0.876 467 A CB 0.020 18.895 19.000 -0.210 0.000 1.170 467 A HN 0.767 nan 8.150 nan 0.000 0.520 468 Y N 1.263 121.523 120.300 -0.068 0.000 2.316 468 Y HA 0.509 5.061 4.550 0.003 0.000 0.331 468 Y C 0.954 176.998 175.900 0.239 0.000 1.083 468 Y CA 0.204 58.358 58.100 0.090 0.000 1.206 468 Y CB 1.680 40.221 38.460 0.134 0.000 1.195 468 Y HN 0.577 nan 8.280 nan 0.000 0.497 469 T N 2.632 117.412 114.554 0.377 0.000 2.886 469 T HA 0.166 4.518 4.350 0.003 0.000 0.292 469 T C 0.748 175.463 174.700 0.026 0.000 1.012 469 T CA -0.790 61.399 62.100 0.148 0.000 0.982 469 T CB 1.709 70.596 68.868 0.031 0.000 1.018 469 T HN 0.775 nan 8.240 nan 0.000 0.451 470 E N 1.884 121.859 120.200 -0.375 0.000 2.230 470 E HA 0.064 4.415 4.350 0.003 0.000 0.192 470 E C 0.691 177.111 176.600 -0.301 0.000 0.987 470 E CA 0.563 56.694 56.400 -0.448 0.000 0.841 470 E CB 0.230 29.500 29.700 -0.717 0.000 0.783 470 E HN 0.686 nan 8.360 nan 0.000 0.481 471 I N -1.640 118.721 120.570 -0.348 0.000 3.023 471 I HA 0.397 4.569 4.170 0.003 0.000 0.312 471 I C -0.409 175.595 176.117 -0.189 0.000 1.056 471 I CA -1.399 59.673 61.300 -0.379 0.000 1.033 471 I CB 1.362 39.000 38.000 -0.604 0.000 1.233 471 I HN -0.308 nan 8.210 nan 0.000 0.462 472 Q N 2.736 122.442 119.800 -0.157 0.000 2.263 472 Q HA 0.360 4.702 4.340 0.003 0.000 0.270 472 Q C -0.970 174.983 176.000 -0.080 0.000 1.104 472 Q CA 0.326 56.073 55.803 -0.092 0.000 0.909 472 Q CB 0.238 28.931 28.738 -0.075 0.000 1.214 472 Q HN 0.541 nan 8.270 nan 0.000 0.400 473 L N 2.226 123.413 121.223 -0.060 0.000 2.439 473 L HA 0.320 4.662 4.340 0.003 0.000 0.261 473 L C 0.659 177.508 176.870 -0.035 0.000 1.153 473 L CA -0.606 54.207 54.840 -0.046 0.000 0.808 473 L CB 0.957 42.989 42.059 -0.046 0.000 1.126 473 L HN 0.761 nan 8.230 nan 0.000 0.460 474 S N -0.101 115.582 115.700 -0.028 0.000 2.576 474 S HA 0.010 4.481 4.470 0.003 0.000 0.272 474 S C 1.163 175.751 174.600 -0.021 0.000 1.352 474 S CA -0.203 57.984 58.200 -0.022 0.000 1.021 474 S CB 1.151 64.341 63.200 -0.017 0.000 0.887 474 S HN 0.702 nan 8.310 nan 0.000 0.542 475 S N 0.764 116.453 115.700 -0.017 0.000 2.399 475 S HA -0.198 4.273 4.470 0.003 0.000 0.231 475 S C 1.674 176.265 174.600 -0.015 0.000 1.022 475 S CA 1.099 59.290 58.200 -0.016 0.000 0.983 475 S CB -0.839 62.353 63.200 -0.013 0.000 0.803 475 S HN 0.928 nan 8.310 nan 0.000 0.480 476 E N 2.607 122.798 120.200 -0.015 0.000 2.033 476 E HA -0.195 4.157 4.350 0.003 0.000 0.199 476 E C 2.053 178.643 176.600 -0.018 0.000 1.011 476 E CA 2.352 58.743 56.400 -0.014 0.000 0.815 476 E CB -0.779 28.914 29.700 -0.012 0.000 0.755 476 E HN 0.544 nan 8.360 nan 0.000 0.451 477 V N -1.372 118.529 119.914 -0.022 0.000 2.488 477 V HA -0.030 4.092 4.120 0.003 0.000 0.246 477 V C 2.256 178.333 176.094 -0.029 0.000 1.046 477 V CA 1.697 63.980 62.300 -0.028 0.000 1.053 477 V CB -0.614 31.187 31.823 -0.037 0.000 0.679 477 V HN 0.130 nan 8.190 nan 0.000 0.458 478 K N 0.974 121.358 120.400 -0.026 0.000 2.044 478 K HA -0.187 4.134 4.320 0.003 0.000 0.210 478 K C 2.172 178.761 176.600 -0.018 0.000 1.049 478 K CA 2.069 58.343 56.287 -0.023 0.000 0.927 478 K CB -0.379 32.108 32.500 -0.021 0.000 0.713 478 K HN 0.531 nan 8.250 nan 0.000 0.443 479 N N 1.022 119.712 118.700 -0.017 0.000 2.188 479 N HA -0.140 4.601 4.740 0.003 0.000 0.184 479 N C 1.554 177.055 175.510 -0.015 0.000 1.018 479 N CA 1.028 54.070 53.050 -0.014 0.000 0.858 479 N CB -0.131 38.349 38.487 -0.013 0.000 0.989 479 N HN 0.329 nan 8.380 nan 0.000 0.426 480 E N 0.730 120.920 120.200 -0.017 0.000 2.085 480 E HA -0.116 4.236 4.350 0.003 0.000 0.194 480 E C 1.959 178.548 176.600 -0.018 0.000 0.994 480 E CA 0.761 57.150 56.400 -0.018 0.000 0.801 480 E CB -0.107 29.579 29.700 -0.022 0.000 0.743 480 E HN 0.322 nan 8.360 nan 0.000 0.453 481 L N 0.404 121.617 121.223 -0.016 0.000 2.156 481 L HA -0.112 4.229 4.340 0.003 0.000 0.208 481 L C 2.528 179.395 176.870 -0.005 0.000 1.095 481 L CA 0.538 55.374 54.840 -0.007 0.000 0.770 481 L CB -0.183 41.879 42.059 0.005 0.000 0.914 481 L HN 0.010 nan 8.230 nan 0.000 0.439 482 S N 0.180 115.876 115.700 -0.008 0.000 2.383 482 S HA -0.156 4.316 4.470 0.003 0.000 0.229 482 S C 1.777 176.372 174.600 -0.009 0.000 1.030 482 S CA 1.309 59.504 58.200 -0.008 0.000 1.002 482 S CB -0.189 63.005 63.200 -0.010 0.000 0.829 482 S HN 0.426 nan 8.310 nan 0.000 0.467 483 R N 0.555 121.048 120.500 -0.011 0.000 2.320 483 R HA 0.248 4.590 4.340 0.003 0.000 0.211 483 R C 1.592 177.883 176.300 -0.015 0.000 0.931 483 R CA 0.118 56.210 56.100 -0.012 0.000 1.071 483 R CB 0.108 30.401 30.300 -0.012 0.000 1.025 483 R HN 0.036 nan 8.270 nan 0.000 0.495 484 K N 0.397 120.787 120.400 -0.016 0.000 2.262 484 K HA 0.101 4.422 4.320 0.003 0.000 0.200 484 K C 0.748 177.332 176.600 -0.026 0.000 1.049 484 K CA 0.622 56.895 56.287 -0.024 0.000 0.979 484 K CB 0.693 33.176 32.500 -0.029 0.000 0.773 484 K HN 0.200 nan 8.250 nan 0.000 0.474 485 G N 2.204 110.992 108.800 -0.020 0.000 3.302 485 G HA2 0.363 4.325 3.960 0.003 0.000 0.338 485 G HA3 0.363 4.325 3.960 0.003 0.000 0.338 485 G C -0.541 174.357 174.900 -0.004 0.000 1.405 485 G CA -0.436 44.657 45.100 -0.011 0.000 1.090 485 G HN -0.110 nan 8.290 nan 0.000 0.482 486 L N 2.007 123.234 121.223 0.007 0.000 2.326 486 L HA 0.350 4.691 4.340 0.003 0.000 0.278 486 L C 0.466 177.349 176.870 0.021 0.000 1.092 486 L CA -0.614 54.248 54.840 0.037 0.000 0.810 486 L CB 0.738 42.863 42.059 0.110 0.000 1.153 486 L HN 0.750 nan 8.230 nan 0.000 0.439 487 N N 1.149 119.852 118.700 0.004 0.000 2.472 487 N HA 0.639 5.380 4.740 0.003 0.000 0.289 487 N C -1.055 174.429 175.510 -0.043 0.000 1.156 487 N CA -0.767 52.272 53.050 -0.019 0.000 0.940 487 N CB 1.735 40.206 38.487 -0.026 0.000 1.200 487 N HN 0.214 nan 8.380 nan 0.000 0.511 488 V N -0.180 119.706 119.914 -0.046 0.000 2.588 488 V HA 0.522 4.644 4.120 0.003 0.000 0.304 488 V C -0.600 175.469 176.094 -0.042 0.000 1.042 488 V CA -0.685 61.581 62.300 -0.056 0.000 0.877 488 V CB 1.351 33.152 31.823 -0.037 0.000 0.996 488 V HN 0.886 nan 8.190 nan 0.000 0.425 489 K N 3.604 123.986 120.400 -0.029 0.000 2.565 489 K HA 0.442 4.764 4.320 0.003 0.000 0.249 489 K C -0.788 175.881 176.600 0.115 0.000 0.958 489 K CA -0.655 55.656 56.287 0.040 0.000 0.806 489 K CB 1.667 34.205 32.500 0.064 0.000 1.194 489 K HN 0.624 nan 8.250 nan 0.000 0.434 490 K N 3.806 124.243 120.400 0.062 0.000 2.339 490 K HA 0.146 4.468 4.320 0.003 0.000 0.286 490 K C -0.618 176.004 176.600 0.037 0.000 1.050 490 K CA -0.336 55.984 56.287 0.056 0.000 0.956 490 K CB 0.598 33.098 32.500 -0.000 0.000 0.990 490 K HN 0.382 nan 8.250 nan 0.000 0.475 491 K N 3.630 124.066 120.400 0.059 0.000 2.201 491 K HA 0.146 4.468 4.320 0.003 0.000 0.278 491 K C 0.405 177.005 176.600 0.001 0.000 1.027 491 K CA -0.310 55.904 56.287 -0.123 0.000 0.909 491 K CB 1.859 34.034 32.500 -0.543 0.000 1.062 491 K HN 0.429 nan 8.250 nan 0.000 0.465 492 V N 0.556 120.436 119.914 -0.057 0.000 3.647 492 V HA 0.019 4.140 4.120 0.003 0.000 0.279 492 V C 0.904 177.018 176.094 0.033 0.000 1.314 492 V CA 0.104 62.403 62.300 -0.002 0.000 1.125 492 V CB 0.343 32.154 31.823 -0.021 0.000 0.907 492 V HN 0.581 nan 8.190 nan 0.000 0.434 493 S N 0.862 116.586 115.700 0.040 0.000 2.422 493 S HA 0.391 4.862 4.470 0.003 0.000 0.308 493 S C -1.307 173.420 174.600 0.211 0.000 1.097 493 S CA -1.271 56.989 58.200 0.099 0.000 1.099 493 S CB 1.523 64.778 63.200 0.093 0.000 0.976 493 S HN 0.110 nan 8.310 nan 0.000 0.471 494 P HA -0.117 nan 4.420 nan 0.000 0.215 494 P C 1.335 178.786 177.300 0.252 0.000 1.157 494 P CA 1.459 64.701 63.100 0.237 0.000 0.874 494 P CB 0.061 31.850 31.700 0.149 0.000 0.790 495 A N -1.477 121.453 122.820 0.184 0.000 2.076 495 A HA -0.211 4.111 4.320 0.003 0.000 0.220 495 A C 2.035 179.711 177.584 0.153 0.000 1.160 495 A CA 1.175 53.318 52.037 0.177 0.000 0.653 495 A CB -1.867 17.245 19.000 0.187 0.000 0.801 495 A HN 0.167 nan 8.150 nan 0.000 0.455 496 F N -0.643 119.295 119.950 -0.020 0.000 2.161 496 F HA -0.129 4.400 4.527 0.003 0.000 0.300 496 F C 1.249 176.824 175.800 -0.375 0.000 1.089 496 F CA 1.446 59.292 58.000 -0.256 0.000 1.282 496 F CB -0.150 38.578 39.000 -0.453 0.000 1.010 496 F HN 0.216 nan 8.300 nan 0.000 0.485 497 F N 0.639 120.642 119.950 0.089 0.000 2.692 497 F HA 0.402 4.931 4.527 0.002 0.000 0.303 497 F C 1.171 176.942 175.800 -0.048 0.000 1.114 497 F CA 0.539 58.541 58.000 0.003 0.000 1.361 497 F CB -0.164 38.905 39.000 0.115 0.000 1.063 497 F HN 0.189 nan 8.300 nan 0.000 0.550 498 G N 0.081 108.910 108.800 0.047 0.000 2.451 498 G HA2 0.245 4.207 3.960 0.003 0.000 0.208 498 G HA3 0.245 4.207 3.960 0.003 0.000 0.208 498 G C 0.009 174.945 174.900 0.061 0.000 1.248 498 G CA -0.459 44.648 45.100 0.012 0.000 0.989 498 G HN 0.756 nan 8.290 nan 0.000 0.559 499 G N -1.504 107.322 108.800 0.043 0.000 4.193 499 G HA2 0.597 4.558 3.960 0.003 0.000 0.265 499 G HA3 0.597 4.558 3.960 0.003 0.000 0.265 499 G C -0.536 174.395 174.900 0.051 0.000 3.257 499 G CA 0.532 45.670 45.100 0.063 0.000 0.596 499 G HN 1.464 nan 8.290 nan 0.000 0.281 500 V N 2.039 121.967 119.914 0.024 0.000 2.521 500 V HA 0.346 4.467 4.120 0.003 0.000 0.286 500 V C -0.133 175.979 176.094 0.030 0.000 1.034 500 V CA -0.002 62.293 62.300 -0.009 0.000 1.045 500 V CB 1.234 33.034 31.823 -0.040 0.000 0.974 500 V HN 0.557 nan 8.190 nan 0.000 0.480 501 Q N 3.256 123.095 119.800 0.065 0.000 2.356 501 Q HA 0.835 5.177 4.340 0.003 0.000 0.270 501 Q C -0.538 175.505 176.000 0.071 0.000 1.058 501 Q CA -0.448 55.422 55.803 0.112 0.000 0.802 501 Q CB 2.685 31.553 28.738 0.216 0.000 1.303 501 Q HN 0.874 nan 8.270 nan 0.000 0.444 502 A N 2.424 125.239 122.820 -0.009 0.000 2.594 502 A HA 0.833 5.155 4.320 0.003 0.000 0.295 502 A C -1.513 175.979 177.584 -0.152 0.000 1.071 502 A CA -0.558 51.428 52.037 -0.085 0.000 0.685 502 A CB 1.402 20.299 19.000 -0.171 0.000 1.285 502 A HN 0.571 nan 8.150 nan 0.000 0.405 503 L N 1.138 122.276 121.223 -0.141 0.000 2.370 503 L HA 0.682 5.023 4.340 0.003 0.000 0.266 503 L C -1.005 175.751 176.870 -0.189 0.000 1.002 503 L CA -0.563 54.161 54.840 -0.192 0.000 0.818 503 L CB 2.160 44.170 42.059 -0.081 0.000 1.325 503 L HN 0.624 nan 8.230 nan 0.000 0.418 504 I N 2.081 122.519 120.570 -0.221 0.000 2.466 504 I HA 0.348 4.520 4.170 0.003 0.000 0.289 504 I C -0.557 175.499 176.117 -0.101 0.000 1.026 504 I CA -0.600 60.605 61.300 -0.157 0.000 1.078 504 I CB 2.202 40.095 38.000 -0.179 0.000 1.249 504 I HN 0.485 nan 8.210 nan 0.000 0.429 505 K N 5.089 125.456 120.400 -0.054 0.000 2.240 505 K HA 0.196 4.518 4.320 0.003 0.000 0.271 505 K C -0.567 176.026 176.600 -0.010 0.000 1.018 505 K CA -0.563 55.709 56.287 -0.025 0.000 0.874 505 K CB 1.044 33.537 32.500 -0.011 0.000 1.098 505 K HN 0.463 nan 8.250 nan 0.000 0.458 506 D N 4.256 124.655 120.400 -0.002 0.000 2.338 506 D HA -0.001 4.641 4.640 0.003 0.000 0.255 506 D C 0.237 176.542 176.300 0.007 0.000 1.237 506 D CA 0.200 54.205 54.000 0.007 0.000 0.883 506 D CB 1.062 41.869 40.800 0.011 0.000 1.087 506 D HN 0.575 nan 8.370 nan 0.000 0.485 507 E N 3.549 123.753 120.200 0.006 0.000 2.371 507 E HA -0.041 4.311 4.350 0.003 0.000 0.194 507 E C 1.662 178.266 176.600 0.006 0.000 1.012 507 E CA 0.167 56.571 56.400 0.006 0.000 0.860 507 E CB 0.491 30.194 29.700 0.004 0.000 0.811 507 E HN 0.501 nan 8.360 nan 0.000 0.502 508 R N 1.089 121.593 120.500 0.007 0.000 2.061 508 R HA -0.051 4.291 4.340 0.003 0.000 0.230 508 R C 1.461 177.766 176.300 0.008 0.000 1.140 508 R CA 1.084 57.188 56.100 0.006 0.000 0.940 508 R CB -0.351 29.952 30.300 0.005 0.000 0.839 508 R HN 0.197 nan 8.270 nan 0.000 0.429 509 D N 0.062 120.468 120.400 0.010 0.000 2.354 509 D HA -0.024 4.618 4.640 0.003 0.000 0.209 509 D C -0.002 176.307 176.300 0.015 0.000 1.015 509 D CA 0.010 54.018 54.000 0.013 0.000 0.867 509 D CB -0.050 40.759 40.800 0.015 0.000 0.933 509 D HN 0.168 nan 8.370 nan 0.000 0.520 510 N N 0.874 119.582 118.700 0.015 0.000 2.726 510 N HA -0.169 4.572 4.740 0.003 0.000 0.253 510 N C -1.204 174.320 175.510 0.023 0.000 1.059 510 N CA 0.151 53.211 53.050 0.017 0.000 0.701 510 N CB -0.953 37.543 38.487 0.016 0.000 0.899 510 N HN 0.113 nan 8.380 nan 0.000 0.548 511 V N 1.721 121.649 119.914 0.024 0.000 2.789 511 V HA 0.676 4.797 4.120 0.003 0.000 0.311 511 V C -0.236 175.875 176.094 0.028 0.000 1.073 511 V CA -0.805 61.516 62.300 0.035 0.000 0.921 511 V CB 2.300 34.148 31.823 0.041 0.000 1.009 511 V HN 0.180 nan 8.190 nan 0.000 0.426 512 I N 5.932 126.530 120.570 0.046 0.000 2.378 512 I HA 0.563 4.734 4.170 0.003 0.000 0.291 512 I C 0.362 176.493 176.117 0.024 0.000 0.992 512 I CA -0.149 61.166 61.300 0.025 0.000 1.154 512 I CB 2.066 40.099 38.000 0.055 0.000 1.315 512 I HN 0.867 nan 8.210 nan 0.000 0.448 513 T N 1.873 116.333 114.554 -0.156 0.000 2.807 513 T HA 0.947 5.298 4.350 0.003 0.000 0.277 513 T C -0.149 173.976 174.700 -0.959 0.000 1.006 513 T CA -0.880 60.924 62.100 -0.494 0.000 1.006 513 T CB 2.280 70.962 68.868 -0.311 0.000 1.274 513 T HN 0.751 nan 8.240 nan 0.000 0.569 514 G N -1.134 106.549 108.800 -1.863 0.000 2.606 514 G HA2 0.773 4.735 3.960 0.003 0.000 0.300 514 G HA3 0.773 4.735 3.960 0.003 0.000 0.300 514 G C -1.865 172.140 174.900 -1.492 0.000 1.360 514 G CA -0.498 43.634 45.100 -1.613 0.000 0.783 514 G HN 1.291 nan 8.290 nan 0.000 0.484 515 A N -1.516 120.827 122.820 -0.795 0.000 2.574 515 A HA 0.949 5.271 4.320 0.003 0.000 0.297 515 A C -0.235 177.357 177.584 0.014 0.000 1.062 515 A CA 0.118 51.992 52.037 -0.271 0.000 0.686 515 A CB 1.729 20.614 19.000 -0.191 0.000 1.285 515 A HN 2.130 nan 8.150 nan 0.000 0.403 516 G N -0.016 108.893 108.800 0.181 0.000 2.574 516 G HA2 0.561 4.523 3.960 0.003 0.000 0.299 516 G HA3 0.561 4.523 3.960 0.003 0.000 0.299 516 G C -1.783 173.183 174.900 0.109 0.000 1.298 516 G CA -0.334 44.869 45.100 0.172 0.000 0.952 516 G HN 0.552 nan 8.290 nan 0.000 0.477 517 D N 0.512 120.965 120.400 0.088 0.000 2.373 517 D HA 0.325 4.966 4.640 0.003 0.000 0.227 517 D C 1.566 177.907 176.300 0.068 0.000 1.091 517 D CA -0.034 54.006 54.000 0.066 0.000 0.840 517 D CB 1.445 42.282 40.800 0.061 0.000 1.060 517 D HN 0.395 nan 8.370 nan 0.000 0.502 518 G N 3.715 112.549 108.800 0.058 0.000 2.499 518 G HA2 -0.282 3.680 3.960 0.003 0.000 0.221 518 G HA3 -0.282 3.680 3.960 0.003 0.000 0.221 518 G C 1.494 176.428 174.900 0.056 0.000 1.109 518 G CA 0.404 45.535 45.100 0.052 0.000 0.749 518 G HN 0.509 nan 8.290 nan 0.000 0.568 519 R N -0.650 119.891 120.500 0.068 0.000 2.159 519 R HA 0.029 4.370 4.340 0.003 0.000 0.237 519 R C 1.372 177.714 176.300 0.070 0.000 1.131 519 R CA 0.834 56.984 56.100 0.083 0.000 0.982 519 R CB -0.022 30.346 30.300 0.113 0.000 0.868 519 R HN 0.074 nan 8.270 nan 0.000 0.453 520 R N 0.215 120.754 120.500 0.064 0.000 2.642 520 R HA 0.127 4.469 4.340 0.003 0.000 0.435 520 R C -0.626 175.703 176.300 0.048 0.000 1.046 520 R CA -0.156 55.977 56.100 0.055 0.000 1.103 520 R CB 0.002 30.347 30.300 0.075 0.000 1.425 520 R HN 0.315 nan 8.270 nan 0.000 0.586 521 N N -0.060 118.666 118.700 0.043 0.000 2.710 521 N HA -0.209 4.533 4.740 0.003 0.000 0.249 521 N C 0.442 175.982 175.510 0.050 0.000 1.059 521 N CA 0.794 53.867 53.050 0.038 0.000 0.720 521 N CB -0.803 37.698 38.487 0.023 0.000 0.983 521 N HN 0.366 nan 8.380 nan 0.000 0.544 522 G N -0.057 108.785 108.800 0.070 0.000 2.441 522 G HA2 0.441 4.402 3.960 0.003 0.000 0.243 522 G HA3 0.441 4.402 3.960 0.003 0.000 0.243 522 G C 0.458 175.424 174.900 0.109 0.000 1.281 522 G CA 0.605 45.762 45.100 0.094 0.000 0.854 522 G HN 0.361 nan 8.290 nan 0.000 0.560 523 T N -1.094 113.536 114.554 0.127 0.000 2.787 523 T HA 0.775 5.127 4.350 0.003 0.000 0.297 523 T C -0.922 173.921 174.700 0.239 0.000 1.221 523 T CA -1.015 61.161 62.100 0.126 0.000 1.006 523 T CB 2.001 70.870 68.868 0.002 0.000 1.328 523 T HN 1.289 nan 8.240 nan 0.000 0.509 524 W N -0.615 120.694 121.300 0.015 0.000 3.074 524 W HA 0.795 5.455 4.660 0.000 0.000 0.332 524 W C -2.276 174.249 176.519 0.010 0.000 1.253 524 W CA -1.109 56.245 57.345 0.016 0.000 1.180 524 W CB 1.095 30.566 29.460 0.018 0.000 1.445 524 W HN 0.890 nan 8.180 nan 0.000 0.573 525 K N 1.492 121.945 120.400 0.089 0.000 2.532 525 K HA 0.547 4.869 4.320 0.003 0.000 0.265 525 K C -0.759 175.967 176.600 0.209 0.000 0.948 525 K CA -0.482 55.729 56.287 -0.126 0.000 0.842 525 K CB 2.863 35.294 32.500 -0.115 0.000 1.392 525 K HN 0.610 nan 8.250 nan 0.000 0.436 526 S N 0.047 115.830 115.700 0.138 0.000 2.685 526 S HA 0.456 4.928 4.470 0.003 0.000 0.282 526 S C -0.592 174.061 174.600 0.088 0.000 1.159 526 S CA -0.997 57.320 58.200 0.195 0.000 0.833 526 S CB 1.175 64.576 63.200 0.334 0.000 1.151 526 S HN 0.711 nan 8.310 nan 0.000 0.485 527 N N 0.000 118.748 118.700 0.079 0.000 1.763 527 N HA 0.000 4.742 4.740 0.003 0.000 0.220 527 N CA 0.000 53.076 53.050 0.043 0.000 0.885 527 N CB 0.000 38.510 38.487 0.038 0.000 1.341 527 N HN 0.000 nan 8.380 nan 0.000 0.667