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 3ku8_1_A DATA FIRST_RESID 363 DATA SEQUENCE TRRTIFELRK ARDRAHILEA LAVALANIDP IIELIRHAPT PAEAKTALVA DATA SEQUENCE NPWQLGNVAA MLERAGDDAA RPEWLEPEFG VRDGLYYLTE QQAQAILDLR DATA SEQUENCE LQKLTGLEHE KLLDEYKELL DQIAELLRIL GSADR 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 363 T HA 0.000 nan 4.350 nan 0.000 0.228 363 T C 0.000 174.723 174.700 0.038 0.000 1.109 363 T CA 0.000 62.120 62.100 0.034 0.000 1.349 363 T CB 0.000 68.883 68.868 0.025 0.000 0.612 364 R N -0.715 119.815 120.500 0.050 0.000 2.299 364 R HA -0.320 4.019 4.340 -0.001 0.000 0.153 364 R C 2.136 178.491 176.300 0.092 0.000 0.885 364 R CA 3.672 59.807 56.100 0.060 0.000 1.883 364 R CB -3.098 27.221 30.300 0.033 0.000 0.864 364 R HN 2.105 nan 8.270 nan 0.000 0.666 365 R N -0.243 120.299 120.500 0.069 0.000 2.092 365 R HA 0.037 4.376 4.340 -0.001 0.000 0.231 365 R C 2.885 179.277 176.300 0.153 0.000 1.119 365 R CA 2.646 58.804 56.100 0.096 0.000 0.970 365 R CB -1.629 28.699 30.300 0.048 0.000 0.864 365 R HN 1.000 nan 8.270 nan 0.000 0.440 366 T N 1.002 115.616 114.554 0.100 0.000 2.737 366 T HA -0.066 4.283 4.350 -0.001 0.000 0.265 366 T C 2.017 176.770 174.700 0.088 0.000 1.038 366 T CA 1.488 63.638 62.100 0.083 0.000 1.144 366 T CB -0.250 68.648 68.868 0.051 0.000 0.866 366 T HN 0.315 nan 8.240 nan 0.000 0.434 367 I N 0.791 121.418 120.570 0.095 0.000 2.226 367 I HA -0.061 4.109 4.170 -0.001 0.000 0.245 367 I C 1.955 178.140 176.117 0.112 0.000 1.100 367 I CA 1.026 62.378 61.300 0.086 0.000 1.374 367 I CB -0.643 37.407 38.000 0.084 0.000 1.057 367 I HN 0.165 nan 8.210 nan 0.000 0.413 368 F N 1.633 121.598 119.950 0.025 0.000 2.095 368 F HA -0.241 4.286 4.527 -0.001 0.000 0.298 368 F C 2.478 178.296 175.800 0.031 0.000 1.104 368 F CA 1.883 59.900 58.000 0.029 0.000 1.232 368 F CB -0.352 38.662 39.000 0.023 0.000 0.987 368 F HN 0.079 nan 8.300 nan 0.000 0.475 369 E N 0.096 120.356 120.200 0.100 0.000 2.077 369 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 369 E C 2.100 178.648 176.600 -0.086 0.000 0.989 369 E CA 1.402 57.793 56.400 -0.015 0.000 0.800 369 E CB -0.414 29.343 29.700 0.095 0.000 0.746 369 E HN 0.460 nan 8.360 nan 0.000 0.452 370 L N 1.136 122.335 121.223 -0.040 0.000 2.056 370 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 370 L C 2.184 179.016 176.870 -0.063 0.000 1.078 370 L CA 1.631 56.449 54.840 -0.038 0.000 0.749 370 L CB -0.116 41.936 42.059 -0.012 0.000 0.901 370 L HN -0.115 nan 8.230 nan 0.000 0.433 371 R N -0.742 119.707 120.500 -0.085 0.000 2.081 371 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 371 R C 2.402 178.639 176.300 -0.105 0.000 1.131 371 R CA 1.816 57.871 56.100 -0.074 0.000 0.960 371 R CB -0.294 29.966 30.300 -0.067 0.000 0.856 371 R HN 0.188 nan 8.270 nan 0.000 0.436 372 K N -0.211 120.042 120.400 -0.245 0.000 2.097 372 K HA 0.016 4.335 4.320 -0.001 0.000 0.205 372 K C 2.095 178.641 176.600 -0.090 0.000 1.050 372 K CA 1.035 57.187 56.287 -0.224 0.000 0.938 372 K CB -0.406 31.848 32.500 -0.410 0.000 0.718 372 K HN 0.416 nan 8.250 nan 0.000 0.442 373 A N 1.136 123.910 122.820 -0.076 0.000 1.873 373 A HA -0.134 4.185 4.320 -0.001 0.000 0.215 373 A C 2.267 179.858 177.584 0.011 0.000 1.186 373 A CA 1.671 53.694 52.037 -0.023 0.000 0.616 373 A CB -0.443 18.541 19.000 -0.026 0.000 0.823 373 A HN 0.409 nan 8.150 nan 0.000 0.442 374 R N -0.454 120.046 120.500 -0.001 0.000 2.092 374 R HA -0.102 4.237 4.340 -0.001 0.000 0.231 374 R C 1.590 177.936 176.300 0.077 0.000 1.119 374 R CA 1.371 57.481 56.100 0.017 0.000 0.970 374 R CB -0.309 29.963 30.300 -0.046 0.000 0.864 374 R HN 0.454 nan 8.270 nan 0.000 0.440 375 D N 0.037 120.494 120.400 0.095 0.000 2.117 375 D HA -0.156 4.484 4.640 -0.001 0.000 0.197 375 D C 1.906 178.316 176.300 0.184 0.000 0.987 375 D CA 1.117 55.230 54.000 0.189 0.000 0.829 375 D CB -0.059 40.837 40.800 0.160 0.000 0.961 375 D HN -0.004 nan 8.370 nan 0.000 0.460 376 R N 1.044 121.611 120.500 0.112 0.000 2.075 376 R HA 0.022 4.361 4.340 -0.001 0.000 0.232 376 R C 1.946 178.326 176.300 0.133 0.000 1.126 376 R CA 1.718 57.879 56.100 0.100 0.000 0.963 376 R CB -0.698 29.639 30.300 0.062 0.000 0.858 376 R HN 0.057 nan 8.270 nan 0.000 0.435 377 A N -0.542 122.371 122.820 0.156 0.000 1.972 377 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 377 A C 2.063 179.800 177.584 0.255 0.000 1.169 377 A CA 1.815 53.993 52.037 0.234 0.000 0.635 377 A CB -0.910 18.206 19.000 0.193 0.000 0.810 377 A HN 0.671 nan 8.150 nan 0.000 0.446 378 H N -0.119 119.023 119.070 0.120 0.000 2.353 378 H HA -0.072 4.483 4.556 -0.001 0.000 0.300 378 H C 1.704 177.081 175.328 0.082 0.000 1.090 378 H CA 1.946 58.060 56.048 0.111 0.000 1.327 378 H CB -0.044 29.776 29.762 0.096 0.000 1.383 378 H HN 0.340 nan 8.280 nan 0.000 0.508 379 I N 0.252 120.845 120.570 0.040 0.000 2.233 379 I HA -0.201 3.968 4.170 -0.001 0.000 0.243 379 I C 2.391 178.436 176.117 -0.120 0.000 1.093 379 I CA 0.902 62.160 61.300 -0.071 0.000 1.380 379 I CB -1.045 36.958 38.000 0.006 0.000 1.067 379 I HN 0.352 nan 8.210 nan 0.000 0.413 380 L N 0.322 121.506 121.223 -0.065 0.000 2.131 380 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 380 L C 2.503 179.148 176.870 -0.376 0.000 1.092 380 L CA 1.193 55.953 54.840 -0.134 0.000 0.759 380 L CB -0.497 41.571 42.059 0.015 0.000 0.903 380 L HN 0.324 nan 8.230 nan 0.000 0.435 381 E N 0.373 120.333 120.200 -0.400 0.000 2.072 381 E HA -0.221 4.129 4.350 -0.001 0.000 0.191 381 E C 2.263 178.496 176.600 -0.610 0.000 0.985 381 E CA 1.124 57.132 56.400 -0.654 0.000 0.801 381 E CB 0.032 29.591 29.700 -0.236 0.000 0.750 381 E HN 0.454 nan 8.360 nan 0.000 0.452 382 A N 0.944 123.489 122.820 -0.459 0.000 1.902 382 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 382 A C 2.171 179.515 177.584 -0.400 0.000 1.181 382 A CA 1.094 52.864 52.037 -0.445 0.000 0.623 382 A CB -0.650 18.186 19.000 -0.274 0.000 0.818 382 A HN 0.285 nan 8.150 nan 0.000 0.443 383 L N -0.791 120.235 121.223 -0.328 0.000 2.046 383 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 383 L C 3.073 179.750 176.870 -0.321 0.000 1.077 383 L CA 1.159 55.826 54.840 -0.289 0.000 0.747 383 L CB -0.698 41.233 42.059 -0.215 0.000 0.896 383 L HN 0.436 nan 8.230 nan 0.000 0.432 384 A N -0.278 122.324 122.820 -0.364 0.000 1.898 384 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 384 A C 2.355 179.764 177.584 -0.293 0.000 1.181 384 A CA 1.596 53.447 52.037 -0.311 0.000 0.620 384 A CB -0.729 18.010 19.000 -0.436 0.000 0.819 384 A HN 0.187 nan 8.150 nan 0.000 0.442 385 V N -0.200 119.473 119.914 -0.401 0.000 2.358 385 V HA -0.212 3.908 4.120 -0.001 0.000 0.246 385 V C 3.049 178.947 176.094 -0.328 0.000 1.047 385 V CA 1.798 63.886 62.300 -0.353 0.000 1.035 385 V CB -1.127 30.382 31.823 -0.523 0.000 0.658 385 V HN 0.610 nan 8.190 nan 0.000 0.452 386 A N -0.223 122.353 122.820 -0.407 0.000 1.908 386 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 386 A C 2.190 179.577 177.584 -0.329 0.000 1.181 386 A CA 1.824 53.599 52.037 -0.437 0.000 0.627 386 A CB -0.553 18.194 19.000 -0.421 0.000 0.818 386 A HN 0.505 nan 8.150 nan 0.000 0.445 387 L N -0.924 120.106 121.223 -0.322 0.000 2.201 387 L HA -0.131 4.208 4.340 -0.001 0.000 0.212 387 L C 2.903 179.660 176.870 -0.190 0.000 1.105 387 L CA 0.804 55.423 54.840 -0.368 0.000 0.775 387 L CB -0.364 41.258 42.059 -0.728 0.000 0.913 387 L HN 0.434 nan 8.230 nan 0.000 0.440 388 A N -0.670 122.085 122.820 -0.108 0.000 2.119 388 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 388 A C 1.368 178.948 177.584 -0.008 0.000 1.153 388 A CA 1.042 53.073 52.037 -0.009 0.000 0.692 388 A CB -0.203 18.794 19.000 -0.005 0.000 0.799 388 A HN 0.456 nan 8.150 nan 0.000 0.458 389 N N -0.693 117.973 118.700 -0.057 0.000 2.433 389 N HA 0.133 4.873 4.740 -0.001 0.000 0.270 389 N C 0.462 175.944 175.510 -0.047 0.000 1.354 389 N CA -0.126 52.928 53.050 0.007 0.000 0.889 389 N CB 0.790 39.331 38.487 0.091 0.000 1.285 389 N HN 0.320 nan 8.380 nan 0.000 0.503 390 I N 1.145 121.670 120.570 -0.075 0.000 2.394 390 I HA -0.174 3.996 4.170 -0.001 0.000 0.251 390 I C 1.876 177.962 176.117 -0.052 0.000 1.136 390 I CA 1.402 62.637 61.300 -0.108 0.000 1.425 390 I CB 0.018 37.946 38.000 -0.119 0.000 1.079 390 I HN 0.050 nan 8.210 nan 0.000 0.425 391 D N 0.645 121.041 120.400 -0.006 0.000 2.078 391 D HA -0.122 4.517 4.640 -0.001 0.000 0.193 391 D C -0.628 175.702 176.300 0.050 0.000 0.990 391 D CA 1.842 55.853 54.000 0.018 0.000 0.827 391 D CB -1.022 39.794 40.800 0.027 0.000 0.975 391 D HN 0.237 nan 8.370 nan 0.000 0.451 392 P HA -0.063 nan 4.420 nan 0.000 0.221 392 P C 1.688 179.129 177.300 0.236 0.000 1.150 392 P CA 0.646 63.857 63.100 0.185 0.000 0.800 392 P CB 0.033 31.900 31.700 0.278 0.000 0.787 393 I N -0.143 120.485 120.570 0.096 0.000 2.127 393 I HA -0.216 3.953 4.170 -0.001 0.000 0.241 393 I C 2.498 178.601 176.117 -0.022 0.000 1.075 393 I CA 1.628 62.867 61.300 -0.100 0.000 1.334 393 I CB -0.936 36.853 38.000 -0.351 0.000 1.040 393 I HN -0.065 nan 8.210 nan 0.000 0.405 394 I N 0.317 120.871 120.570 -0.028 0.000 2.315 394 I HA -0.226 3.944 4.170 -0.001 0.000 0.248 394 I C 2.527 178.653 176.117 0.015 0.000 1.117 394 I CA 0.895 62.184 61.300 -0.018 0.000 1.404 394 I CB -0.368 37.615 38.000 -0.030 0.000 1.071 394 I HN 0.214 nan 8.210 nan 0.000 0.419 395 E N 0.889 121.112 120.200 0.038 0.000 2.058 395 E HA -0.267 4.082 4.350 -0.001 0.000 0.194 395 E C 2.240 178.874 176.600 0.057 0.000 0.997 395 E CA 1.350 57.777 56.400 0.045 0.000 0.801 395 E CB -0.494 29.239 29.700 0.055 0.000 0.746 395 E HN 0.502 nan 8.360 nan 0.000 0.450 396 L N 0.628 121.907 121.223 0.094 0.000 2.046 396 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 396 L C 2.390 179.303 176.870 0.071 0.000 1.077 396 L CA 1.026 55.930 54.840 0.107 0.000 0.747 396 L CB -0.149 42.036 42.059 0.210 0.000 0.896 396 L HN 0.051 nan 8.230 nan 0.000 0.432 397 I N -0.353 120.247 120.570 0.049 0.000 2.226 397 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 397 I C 2.673 178.800 176.117 0.017 0.000 1.100 397 I CA 1.226 62.539 61.300 0.023 0.000 1.374 397 I CB -0.299 37.697 38.000 -0.005 0.000 1.057 397 I HN 0.221 nan 8.210 nan 0.000 0.413 398 R N -0.337 120.172 120.500 0.015 0.000 2.127 398 R HA -0.208 4.131 4.340 -0.001 0.000 0.238 398 R C 2.511 178.820 176.300 0.015 0.000 1.134 398 R CA 1.664 57.771 56.100 0.011 0.000 0.975 398 R CB -0.962 29.343 30.300 0.009 0.000 0.865 398 R HN 0.635 nan 8.270 nan 0.000 0.447 399 H N 0.157 119.240 119.070 0.022 0.000 2.529 399 H HA 0.479 5.034 4.556 -0.001 0.000 0.277 399 H C 0.903 176.244 175.328 0.021 0.000 0.999 399 H CA 0.446 56.507 56.048 0.021 0.000 1.256 399 H CB -0.128 29.650 29.762 0.026 0.000 1.402 399 H HN 0.368 nan 8.280 nan 0.000 0.566 400 A N 1.197 124.032 122.820 0.024 0.000 2.409 400 A HA 0.440 4.759 4.320 -0.001 0.000 0.262 400 A C -1.033 176.561 177.584 0.016 0.000 1.113 400 A CA -0.960 51.091 52.037 0.023 0.000 0.790 400 A CB 0.407 19.424 19.000 0.028 0.000 1.046 400 A HN 0.383 nan 8.150 nan 0.000 0.496 401 P HA 0.029 nan 4.420 nan 0.000 0.225 401 P C 0.460 177.766 177.300 0.010 0.000 1.156 401 P CA 1.555 64.662 63.100 0.011 0.000 0.787 401 P CB 0.148 31.854 31.700 0.011 0.000 0.802 402 T N -7.206 107.355 114.554 0.012 0.000 2.864 402 T HA 0.419 4.768 4.350 -0.001 0.000 0.299 402 T C -2.524 172.183 174.700 0.011 0.000 1.166 402 T CA -2.127 59.979 62.100 0.010 0.000 1.007 402 T CB 1.635 70.509 68.868 0.010 0.000 1.219 402 T HN -0.385 nan 8.240 nan 0.000 0.506 403 P HA -0.014 nan 4.420 nan 0.000 0.216 403 P C 1.698 179.005 177.300 0.012 0.000 1.150 403 P CA 1.692 64.796 63.100 0.006 0.000 0.837 403 P CB -0.273 31.427 31.700 0.001 0.000 0.786 404 A N -0.096 122.732 122.820 0.014 0.000 1.902 404 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 404 A C 2.136 179.736 177.584 0.027 0.000 1.181 404 A CA 1.775 53.823 52.037 0.019 0.000 0.623 404 A CB -1.211 17.800 19.000 0.017 0.000 0.818 404 A HN 0.188 nan 8.150 nan 0.000 0.443 405 E N -0.412 119.803 120.200 0.026 0.000 2.150 405 E HA -0.027 4.322 4.350 -0.001 0.000 0.193 405 E C 2.256 178.880 176.600 0.040 0.000 0.985 405 E CA 0.771 57.190 56.400 0.032 0.000 0.814 405 E CB -0.240 29.476 29.700 0.026 0.000 0.752 405 E HN 0.628 nan 8.360 nan 0.000 0.466 406 A N 1.559 124.399 122.820 0.034 0.000 1.902 406 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 406 A C 2.049 179.664 177.584 0.052 0.000 1.181 406 A CA 1.398 53.459 52.037 0.041 0.000 0.623 406 A CB -0.302 18.712 19.000 0.022 0.000 0.818 406 A HN 0.030 nan 8.150 nan 0.000 0.443 407 K N -0.882 119.543 120.400 0.042 0.000 2.057 407 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 407 K C 2.031 178.677 176.600 0.076 0.000 1.049 407 K CA 1.761 58.077 56.287 0.049 0.000 0.931 407 K CB -0.291 32.229 32.500 0.034 0.000 0.714 407 K HN 0.473 nan 8.250 nan 0.000 0.440 408 T N 0.728 115.324 114.554 0.070 0.000 2.746 408 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 408 T C 1.827 176.585 174.700 0.096 0.000 1.039 408 T CA 1.417 63.565 62.100 0.080 0.000 1.142 408 T CB -0.231 68.674 68.868 0.061 0.000 0.866 408 T HN 0.382 nan 8.240 nan 0.000 0.444 409 A N 0.946 123.822 122.820 0.093 0.000 1.930 409 A HA 0.083 4.402 4.320 -0.001 0.000 0.217 409 A C 2.290 179.983 177.584 0.182 0.000 1.175 409 A CA 0.996 53.098 52.037 0.108 0.000 0.627 409 A CB -0.747 18.310 19.000 0.094 0.000 0.815 409 A HN 0.468 nan 8.150 nan 0.000 0.443 410 L N -0.615 120.733 121.223 0.208 0.000 2.083 410 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 410 L C 2.372 179.472 176.870 0.382 0.000 1.083 410 L CA 0.962 56.000 54.840 0.329 0.000 0.752 410 L CB -0.350 41.801 42.059 0.154 0.000 0.899 410 L HN 0.250 nan 8.230 nan 0.000 0.433 411 V N -0.425 119.638 119.914 0.248 0.000 2.719 411 V HA -0.120 3.999 4.120 -0.001 0.000 0.252 411 V C 2.616 178.835 176.094 0.209 0.000 1.065 411 V CA 1.275 63.728 62.300 0.255 0.000 1.086 411 V CB -0.431 31.526 31.823 0.224 0.000 0.700 411 V HN 0.423 nan 8.190 nan 0.000 0.467 412 A N 0.236 123.143 122.820 0.145 0.000 1.902 412 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 412 A C 1.117 178.717 177.584 0.026 0.000 1.181 412 A CA 1.422 53.508 52.037 0.082 0.000 0.623 412 A CB -0.394 18.638 19.000 0.053 0.000 0.818 412 A HN 0.660 nan 8.150 nan 0.000 0.443 413 N N -0.745 117.919 118.700 -0.059 0.000 2.292 413 N HA 0.463 5.202 4.740 -0.001 0.000 0.303 413 N C -2.971 172.297 175.510 -0.404 0.000 1.140 413 N CA -1.776 51.139 53.050 -0.226 0.000 0.788 413 N CB 2.331 40.623 38.487 -0.325 0.000 1.361 413 N HN 0.104 nan 8.380 nan 0.000 0.489 414 P HA 0.203 nan 4.420 nan 0.000 0.276 414 P C -1.299 175.579 177.300 -0.702 0.000 1.261 414 P CA -0.162 62.505 63.100 -0.722 0.000 0.800 414 P CB 0.865 31.762 31.700 -1.338 0.000 1.066 415 W N -0.760 120.447 121.300 -0.155 0.000 2.736 415 W HA 0.321 4.980 4.660 -0.001 0.000 0.335 415 W C 0.332 176.838 176.519 -0.021 0.000 1.059 415 W CA -0.550 56.761 57.345 -0.057 0.000 1.226 415 W CB 1.055 30.503 29.460 -0.020 0.000 1.416 415 W HN 0.214 nan 8.180 nan 0.000 0.505 416 Q N 2.473 122.377 119.800 0.173 0.000 2.395 416 Q HA 0.080 4.419 4.340 -0.001 0.000 0.271 416 Q C 1.104 177.194 176.000 0.150 0.000 1.026 416 Q CA 0.253 56.131 55.803 0.124 0.000 0.900 416 Q CB 1.000 29.790 28.738 0.087 0.000 1.266 416 Q HN 0.675 nan 8.270 nan 0.000 0.430 417 L N 1.383 122.680 121.223 0.123 0.000 2.217 417 L HA -0.105 4.234 4.340 -0.001 0.000 0.211 417 L C 1.543 178.449 176.870 0.061 0.000 1.107 417 L CA 0.970 55.870 54.840 0.100 0.000 0.783 417 L CB -0.729 41.400 42.059 0.116 0.000 0.919 417 L HN 1.035 nan 8.230 nan 0.000 0.442 418 G N 1.821 110.660 108.800 0.064 0.000 2.672 418 G HA2 -0.501 3.458 3.960 -0.001 0.000 0.324 418 G HA3 -0.501 3.458 3.960 -0.001 0.000 0.324 418 G C 0.587 175.514 174.900 0.044 0.000 1.286 418 G CA 0.976 46.106 45.100 0.050 0.000 1.004 418 G HN 0.592 nan 8.290 nan 0.000 0.548 419 N N 0.479 119.202 118.700 0.038 0.000 2.520 419 N HA 0.106 4.845 4.740 -0.001 0.000 0.185 419 N C 1.785 177.325 175.510 0.049 0.000 1.068 419 N CA 1.953 55.025 53.050 0.036 0.000 0.911 419 N CB -0.172 38.330 38.487 0.024 0.000 0.961 419 N HN 0.550 nan 8.380 nan 0.000 0.446 420 V N 0.182 120.124 119.914 0.046 0.000 2.667 420 V HA -0.080 4.039 4.120 -0.001 0.000 0.252 420 V C 2.559 178.717 176.094 0.105 0.000 1.065 420 V CA 1.372 63.716 62.300 0.072 0.000 1.083 420 V CB -1.074 30.747 31.823 -0.003 0.000 0.692 420 V HN 0.529 nan 8.190 nan 0.000 0.468 421 A N 0.564 123.435 122.820 0.084 0.000 1.892 421 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 421 A C 2.449 180.077 177.584 0.074 0.000 1.188 421 A CA 2.408 54.496 52.037 0.085 0.000 0.631 421 A CB -0.847 18.195 19.000 0.070 0.000 0.822 421 A HN 0.580 nan 8.150 nan 0.000 0.447 422 A N -0.844 122.012 122.820 0.061 0.000 1.930 422 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 422 A C 2.239 179.853 177.584 0.049 0.000 1.175 422 A CA 1.733 53.797 52.037 0.046 0.000 0.627 422 A CB -0.545 18.475 19.000 0.034 0.000 0.815 422 A HN 0.555 nan 8.150 nan 0.000 0.443 423 M N -0.573 119.071 119.600 0.074 0.000 2.159 423 M HA -0.080 4.400 4.480 -0.001 0.000 0.263 423 M C 1.838 178.166 176.300 0.047 0.000 1.063 423 M CA 1.187 56.531 55.300 0.073 0.000 1.110 423 M CB -0.507 32.194 32.600 0.168 0.000 1.374 423 M HN 0.329 nan 8.290 nan 0.000 0.411 424 L N 0.018 121.292 121.223 0.086 0.000 2.353 424 L HA -0.171 4.168 4.340 -0.001 0.000 0.220 424 L C 1.884 178.772 176.870 0.030 0.000 1.133 424 L CA 0.947 55.829 54.840 0.070 0.000 0.798 424 L CB -0.595 41.532 42.059 0.114 0.000 0.922 424 L HN 0.345 nan 8.230 nan 0.000 0.445 425 E N -0.007 120.209 120.200 0.026 0.000 2.409 425 E HA -0.158 4.192 4.350 -0.001 0.000 0.198 425 E C 1.873 178.470 176.600 -0.005 0.000 1.024 425 E CA 0.323 56.730 56.400 0.012 0.000 0.861 425 E CB -0.011 29.697 29.700 0.014 0.000 0.788 425 E HN 0.456 nan 8.360 nan 0.000 0.521 426 R N 0.364 120.851 120.500 -0.021 0.000 2.316 426 R HA 0.097 4.436 4.340 -0.001 0.000 0.202 426 R C 0.360 176.634 176.300 -0.043 0.000 1.029 426 R CA 0.463 56.538 56.100 -0.041 0.000 1.018 426 R CB 0.197 30.454 30.300 -0.072 0.000 0.888 426 R HN -0.002 nan 8.270 nan 0.000 0.471 427 A N -0.478 122.323 122.820 -0.033 0.000 2.609 427 A HA 0.622 4.941 4.320 -0.001 0.000 0.291 427 A C -0.203 177.374 177.584 -0.011 0.000 1.096 427 A CA -0.506 51.514 52.037 -0.028 0.000 0.684 427 A CB 0.829 19.803 19.000 -0.042 0.000 1.282 427 A HN 0.156 nan 8.150 nan 0.000 0.412 428 G N -0.341 108.453 108.800 -0.009 0.000 2.716 428 G HA2 0.410 4.369 3.960 -0.001 0.000 0.251 428 G HA3 0.410 4.369 3.960 -0.001 0.000 0.251 428 G C -0.499 174.403 174.900 0.004 0.000 1.224 428 G CA -0.092 45.006 45.100 -0.002 0.000 0.891 428 G HN 0.706 nan 8.290 nan 0.000 0.561 429 D N 0.251 120.655 120.400 0.008 0.000 2.472 429 D HA 0.214 4.853 4.640 -0.001 0.000 0.248 429 D C 0.423 176.730 176.300 0.011 0.000 1.174 429 D CA 0.842 54.850 54.000 0.015 0.000 0.883 429 D CB 0.428 41.235 40.800 0.012 0.000 1.149 429 D HN 0.365 nan 8.370 nan 0.000 0.488 430 D N 1.541 121.955 120.400 0.024 0.000 2.911 430 D HA -0.244 4.395 4.640 -0.001 0.000 0.227 430 D C 1.054 177.355 176.300 0.000 0.000 1.164 430 D CA 0.937 54.948 54.000 0.018 0.000 0.782 430 D CB -0.994 39.806 40.800 -0.000 0.000 1.094 430 D HN 0.469 nan 8.370 nan 0.000 0.425 431 A N -0.001 122.820 122.820 0.001 0.000 1.969 431 A HA 0.198 4.517 4.320 -0.001 0.000 0.218 431 A C 2.296 179.869 177.584 -0.018 0.000 1.169 431 A CA 1.913 53.942 52.037 -0.014 0.000 0.635 431 A CB -0.112 18.878 19.000 -0.017 0.000 0.810 431 A HN 0.451 nan 8.150 nan 0.000 0.445 432 A N -0.871 121.952 122.820 0.006 0.000 2.208 432 A HA 0.167 4.486 4.320 -0.001 0.000 0.209 432 A C 1.343 178.934 177.584 0.011 0.000 1.161 432 A CA -0.020 52.031 52.037 0.024 0.000 0.782 432 A CB -0.282 18.767 19.000 0.083 0.000 0.816 432 A HN 0.452 nan 8.150 nan 0.000 0.477 433 R N 1.103 121.586 120.500 -0.028 0.000 2.401 433 R HA 0.243 4.582 4.340 -0.001 0.000 0.299 433 R C -2.777 173.363 176.300 -0.266 0.000 1.064 433 R CA -1.655 54.379 56.100 -0.110 0.000 1.000 433 R CB 0.277 30.523 30.300 -0.091 0.000 0.973 433 R HN 0.043 nan 8.270 nan 0.000 0.438 434 P HA -0.039 nan 4.420 nan 0.000 0.266 434 P C -0.023 176.839 177.300 -0.730 0.000 1.195 434 P CA -0.035 62.575 63.100 -0.817 0.000 0.768 434 P CB 0.706 31.332 31.700 -1.791 0.000 0.838 435 E N 2.332 122.249 120.200 -0.471 0.000 2.153 435 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 435 E C 1.643 178.138 176.600 -0.175 0.000 0.988 435 E CA 1.316 57.578 56.400 -0.230 0.000 0.811 435 E CB -0.284 29.373 29.700 -0.070 0.000 0.746 435 E HN 0.713 nan 8.360 nan 0.000 0.466 436 W N 0.492 121.766 121.300 -0.044 0.000 2.800 436 W HA 0.137 4.797 4.660 -0.000 0.000 0.249 436 W C 0.506 177.010 176.519 -0.026 0.000 1.294 436 W CA -0.617 56.707 57.345 -0.035 0.000 1.402 436 W CB -0.600 28.834 29.460 -0.044 0.000 1.126 436 W HN -0.086 nan 8.180 nan 0.000 0.652 437 L N 3.414 124.429 121.223 -0.347 0.000 2.462 437 L HA 0.112 4.451 4.340 -0.001 0.000 0.272 437 L C 0.410 177.334 176.870 0.090 0.000 1.166 437 L CA -0.056 54.681 54.840 -0.171 0.000 0.880 437 L CB 0.285 42.047 42.059 -0.496 0.000 1.142 437 L HN -0.063 nan 8.230 nan 0.000 0.473 438 E N 6.627 127.007 120.200 0.301 0.000 2.415 438 E HA 0.028 4.378 4.350 -0.001 0.000 0.262 438 E C -1.653 175.017 176.600 0.117 0.000 1.038 438 E CA -1.007 55.533 56.400 0.234 0.000 0.921 438 E CB 0.325 30.208 29.700 0.306 0.000 0.950 438 E HN 0.531 nan 8.360 nan 0.000 0.438 439 P HA -0.245 nan 4.420 nan 0.000 0.219 439 P C 0.866 178.039 177.300 -0.212 0.000 1.146 439 P CA 1.216 64.261 63.100 -0.093 0.000 0.808 439 P CB 0.092 31.735 31.700 -0.095 0.000 0.779 440 E N -0.869 119.121 120.200 -0.351 0.000 2.265 440 E HA -0.137 4.212 4.350 -0.001 0.000 0.196 440 E C 0.199 176.413 176.600 -0.644 0.000 0.996 440 E CA 0.840 56.883 56.400 -0.595 0.000 0.832 440 E CB -0.608 28.627 29.700 -0.775 0.000 0.756 440 E HN 0.232 nan 8.360 nan 0.000 0.491 441 F N 0.651 120.545 119.950 -0.092 0.000 2.450 441 F HA 0.553 5.079 4.527 -0.001 0.000 0.328 441 F C 1.469 177.197 175.800 -0.120 0.000 1.068 441 F CA 0.329 58.307 58.000 -0.037 0.000 1.007 441 F CB 1.397 40.426 39.000 0.049 0.000 1.251 441 F HN 0.178 nan 8.300 nan 0.000 0.492 442 G N -0.189 108.601 108.800 -0.016 0.000 2.508 442 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.220 442 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.220 442 G C -1.414 173.240 174.900 -0.410 0.000 1.287 442 G CA -0.737 44.131 45.100 -0.386 0.000 0.916 442 G HN 0.665 nan 8.290 nan 0.000 0.574 443 V N 1.764 121.579 119.914 -0.165 0.000 2.427 443 V HA 0.566 4.686 4.120 -0.001 0.000 0.268 443 V C 0.701 176.829 176.094 0.057 0.000 1.046 443 V CA 0.440 62.766 62.300 0.044 0.000 0.970 443 V CB 0.684 32.599 31.823 0.153 0.000 1.001 443 V HN 0.655 nan 8.190 nan 0.000 0.476 444 R N 3.505 124.086 120.500 0.135 0.000 2.500 444 R HA 0.344 4.684 4.340 -0.001 0.000 0.299 444 R C -0.451 175.934 176.300 0.140 0.000 1.038 444 R CA -0.755 55.394 56.100 0.081 0.000 0.903 444 R CB 1.089 31.344 30.300 -0.075 0.000 1.177 444 R HN 0.728 nan 8.270 nan 0.000 0.455 445 D N 2.288 122.737 120.400 0.081 0.000 2.686 445 D HA -0.191 4.448 4.640 -0.001 0.000 0.235 445 D C 0.890 177.248 176.300 0.095 0.000 1.160 445 D CA 2.139 56.184 54.000 0.075 0.000 0.645 445 D CB -0.850 39.987 40.800 0.062 0.000 1.039 445 D HN 1.028 nan 8.370 nan 0.000 0.423 446 G N -1.537 107.326 108.800 0.105 0.000 2.179 446 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.260 446 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.260 446 G C 0.325 175.300 174.900 0.124 0.000 0.977 446 G CA 0.498 45.660 45.100 0.103 0.000 0.641 446 G HN 0.608 nan 8.290 nan 0.000 0.533 447 L N -1.486 119.832 121.223 0.159 0.000 2.309 447 L HA 0.753 5.092 4.340 -0.001 0.000 0.261 447 L C -0.470 176.539 176.870 0.231 0.000 1.021 447 L CA -1.576 53.350 54.840 0.143 0.000 0.823 447 L CB 1.862 43.932 42.059 0.017 0.000 1.366 447 L HN 0.041 nan 8.230 nan 0.000 0.423 448 Y N 0.441 120.781 120.300 0.066 0.000 2.335 448 Y HA 0.443 4.993 4.550 -0.001 0.000 0.338 448 Y C -1.202 174.751 175.900 0.089 0.000 0.977 448 Y CA -0.429 57.766 58.100 0.157 0.000 1.114 448 Y CB 1.177 39.727 38.460 0.149 0.000 1.182 448 Y HN 0.270 nan 8.280 nan 0.000 0.463 449 Y N 6.573 126.824 120.300 -0.082 0.000 2.417 449 Y HA 0.377 4.927 4.550 -0.001 0.000 0.336 449 Y C -0.406 175.617 175.900 0.203 0.000 0.961 449 Y CA -0.728 57.436 58.100 0.107 0.000 1.215 449 Y CB 0.675 39.152 38.460 0.028 0.000 1.120 449 Y HN 0.388 nan 8.280 nan 0.000 0.499 450 L N 3.439 124.934 121.223 0.454 0.000 2.439 450 L HA 0.253 4.592 4.340 -0.001 0.000 0.269 450 L C 0.912 177.971 176.870 0.315 0.000 1.179 450 L CA -0.368 54.700 54.840 0.380 0.000 0.828 450 L CB 0.736 42.973 42.059 0.298 0.000 1.106 450 L HN 0.620 nan 8.230 nan 0.000 0.467 451 T N -2.105 112.478 114.554 0.047 0.000 2.847 451 T HA 0.169 4.518 4.350 -0.001 0.000 0.279 451 T C 0.859 175.541 174.700 -0.031 0.000 0.984 451 T CA -0.743 61.214 62.100 -0.238 0.000 0.988 451 T CB 1.123 69.775 68.868 -0.360 0.000 1.040 451 T HN 0.636 nan 8.240 nan 0.000 0.528 452 E N -0.170 120.011 120.200 -0.033 0.000 2.110 452 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 452 E C 2.173 178.773 176.600 -0.001 0.000 0.988 452 E CA 1.052 57.462 56.400 0.017 0.000 0.804 452 E CB -0.064 29.650 29.700 0.024 0.000 0.745 452 E HN 0.794 nan 8.360 nan 0.000 0.458 453 Q N 0.900 120.691 119.800 -0.015 0.000 2.119 453 Q HA -0.220 4.119 4.340 -0.001 0.000 0.201 453 Q C 2.030 178.024 176.000 -0.010 0.000 0.972 453 Q CA 1.267 57.068 55.803 -0.003 0.000 0.847 453 Q CB 0.112 28.859 28.738 0.015 0.000 0.903 453 Q HN 0.329 nan 8.270 nan 0.000 0.433 454 Q N -0.321 119.468 119.800 -0.019 0.000 2.119 454 Q HA -0.111 4.228 4.340 -0.001 0.000 0.201 454 Q C 2.065 178.027 176.000 -0.063 0.000 0.972 454 Q CA 1.266 57.030 55.803 -0.066 0.000 0.847 454 Q CB -0.118 28.568 28.738 -0.087 0.000 0.903 454 Q HN 0.478 nan 8.270 nan 0.000 0.433 455 A N 0.671 123.476 122.820 -0.025 0.000 1.972 455 A HA -0.256 4.063 4.320 -0.001 0.000 0.219 455 A C 2.009 179.568 177.584 -0.041 0.000 1.169 455 A CA 1.625 53.644 52.037 -0.030 0.000 0.635 455 A CB -0.422 18.593 19.000 0.025 0.000 0.810 455 A HN 0.246 nan 8.150 nan 0.000 0.446 456 Q N -0.105 119.678 119.800 -0.029 0.000 2.119 456 Q HA 0.027 4.367 4.340 -0.001 0.000 0.201 456 Q C 2.002 177.975 176.000 -0.045 0.000 0.972 456 Q CA 1.910 57.696 55.803 -0.030 0.000 0.847 456 Q CB -0.587 28.140 28.738 -0.019 0.000 0.903 456 Q HN 0.547 nan 8.270 nan 0.000 0.433 457 A N 0.161 122.948 122.820 -0.055 0.000 1.902 457 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 457 A C 2.099 179.628 177.584 -0.093 0.000 1.181 457 A CA 1.407 53.403 52.037 -0.068 0.000 0.623 457 A CB -0.714 18.242 19.000 -0.074 0.000 0.818 457 A HN 0.469 nan 8.150 nan 0.000 0.443 458 I N -0.327 120.173 120.570 -0.117 0.000 2.163 458 I HA -0.282 3.887 4.170 -0.001 0.000 0.243 458 I C 2.243 178.291 176.117 -0.114 0.000 1.085 458 I CA 1.282 62.493 61.300 -0.147 0.000 1.347 458 I CB -0.366 37.516 38.000 -0.198 0.000 1.044 458 I HN 0.270 nan 8.210 nan 0.000 0.408 459 L N 0.187 121.359 121.223 -0.085 0.000 2.265 459 L HA -0.204 4.135 4.340 -0.001 0.000 0.215 459 L C 1.419 178.256 176.870 -0.055 0.000 1.117 459 L CA 0.927 55.730 54.840 -0.062 0.000 0.782 459 L CB -0.498 41.537 42.059 -0.041 0.000 0.914 459 L HN 0.267 nan 8.230 nan 0.000 0.441 460 D N -0.337 120.029 120.400 -0.057 0.000 2.339 460 D HA 0.132 4.771 4.640 -0.001 0.000 0.217 460 D C 0.775 177.042 176.300 -0.055 0.000 1.050 460 D CA 0.200 54.171 54.000 -0.048 0.000 0.856 460 D CB 0.200 40.975 40.800 -0.041 0.000 0.922 460 D HN 0.193 nan 8.370 nan 0.000 0.518 461 L N 1.524 122.704 121.223 -0.072 0.000 2.499 461 L HA 0.072 4.411 4.340 -0.001 0.000 0.273 461 L C 1.058 177.890 176.870 -0.063 0.000 1.195 461 L CA 0.243 55.037 54.840 -0.077 0.000 0.882 461 L CB 0.612 42.608 42.059 -0.106 0.000 1.133 461 L HN -0.272 nan 8.230 nan 0.000 0.483 462 R N 2.956 123.424 120.500 -0.054 0.000 2.531 462 R HA 0.202 4.542 4.340 -0.001 0.000 0.273 462 R C 1.134 177.404 176.300 -0.049 0.000 1.070 462 R CA -0.683 55.391 56.100 -0.044 0.000 1.112 462 R CB 0.845 31.125 30.300 -0.034 0.000 1.049 462 R HN 0.628 nan 8.270 nan 0.000 0.508 463 L N 1.389 122.587 121.223 -0.042 0.000 2.081 463 L HA -0.287 4.052 4.340 -0.001 0.000 0.212 463 L C 2.613 179.460 176.870 -0.039 0.000 1.080 463 L CA 1.534 56.349 54.840 -0.042 0.000 0.754 463 L CB -0.382 41.658 42.059 -0.032 0.000 0.893 463 L HN 0.722 nan 8.230 nan 0.000 0.433 464 Q N 0.201 119.982 119.800 -0.031 0.000 2.297 464 Q HA -0.210 4.129 4.340 -0.001 0.000 0.208 464 Q C 1.888 177.872 176.000 -0.027 0.000 0.981 464 Q CA 1.146 56.935 55.803 -0.024 0.000 0.876 464 Q CB 0.195 28.922 28.738 -0.018 0.000 0.921 464 Q HN 0.303 nan 8.270 nan 0.000 0.446 465 K N 0.040 120.415 120.400 -0.042 0.000 2.362 465 K HA -0.101 4.218 4.320 -0.001 0.000 0.200 465 K C 1.612 178.170 176.600 -0.070 0.000 1.046 465 K CA 0.512 56.767 56.287 -0.053 0.000 0.952 465 K CB 0.081 32.536 32.500 -0.075 0.000 0.753 465 K HN 0.246 nan 8.250 nan 0.000 0.466 466 L N 1.024 122.206 121.223 -0.069 0.000 2.395 466 L HA -0.048 4.291 4.340 -0.001 0.000 0.218 466 L C 1.338 178.201 176.870 -0.012 0.000 1.130 466 L CA 0.767 55.564 54.840 -0.073 0.000 0.826 466 L CB -1.152 40.865 42.059 -0.069 0.000 0.941 466 L HN 0.128 nan 8.230 nan 0.000 0.451 467 T N -3.403 111.152 114.554 0.003 0.000 2.856 467 T HA 0.251 4.601 4.350 -0.001 0.000 0.306 467 T C 1.627 176.360 174.700 0.055 0.000 1.062 467 T CA -0.076 62.037 62.100 0.022 0.000 1.083 467 T CB 1.088 69.962 68.868 0.011 0.000 0.984 467 T HN 0.221 nan 8.240 nan 0.000 0.542 468 G N 0.782 109.610 108.800 0.047 0.000 2.459 468 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.217 468 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.217 468 G C 1.292 176.219 174.900 0.044 0.000 1.183 468 G CA 0.877 46.007 45.100 0.050 0.000 0.776 468 G HN 0.686 nan 8.290 nan 0.000 0.552 469 L N 0.481 121.721 121.223 0.028 0.000 2.093 469 L HA 0.060 4.400 4.340 -0.001 0.000 0.208 469 L C 2.553 179.444 176.870 0.034 0.000 1.085 469 L CA 1.708 56.560 54.840 0.020 0.000 0.755 469 L CB -0.387 41.679 42.059 0.012 0.000 0.904 469 L HN 0.135 nan 8.230 nan 0.000 0.435 470 E N -1.104 119.121 120.200 0.042 0.000 2.072 470 E HA -0.255 4.094 4.350 -0.001 0.000 0.191 470 E C 2.086 178.737 176.600 0.086 0.000 0.985 470 E CA 1.408 57.833 56.400 0.042 0.000 0.801 470 E CB -0.407 29.304 29.700 0.018 0.000 0.750 470 E HN 0.733 nan 8.360 nan 0.000 0.452 471 H N 0.623 119.677 119.070 -0.026 0.000 2.321 471 H HA -0.104 4.451 4.556 -0.001 0.000 0.300 471 H C 2.268 177.584 175.328 -0.021 0.000 1.087 471 H CA 1.587 57.615 56.048 -0.032 0.000 1.319 471 H CB 0.287 30.029 29.762 -0.034 0.000 1.379 471 H HN 0.153 nan 8.280 nan 0.000 0.501 472 E N 0.651 120.879 120.200 0.047 0.000 2.077 472 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 472 E C 2.102 178.714 176.600 0.019 0.000 0.989 472 E CA 1.124 57.506 56.400 -0.029 0.000 0.800 472 E CB 0.123 29.800 29.700 -0.039 0.000 0.746 472 E HN 0.438 nan 8.360 nan 0.000 0.452 473 K N 0.369 120.790 120.400 0.035 0.000 2.097 473 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 473 K C 2.308 178.936 176.600 0.047 0.000 1.049 473 K CA 1.196 57.502 56.287 0.033 0.000 0.933 473 K CB -0.175 32.341 32.500 0.027 0.000 0.717 473 K HN 0.217 nan 8.250 nan 0.000 0.442 474 L N 1.109 122.370 121.223 0.063 0.000 2.027 474 L HA -0.156 4.184 4.340 -0.001 0.000 0.206 474 L C 1.995 178.923 176.870 0.097 0.000 1.074 474 L CA 1.169 56.047 54.840 0.064 0.000 0.745 474 L CB -0.090 41.995 42.059 0.043 0.000 0.898 474 L HN 0.163 nan 8.230 nan 0.000 0.433 475 L N -0.425 120.864 121.223 0.110 0.000 2.083 475 L HA -0.222 4.117 4.340 -0.001 0.000 0.209 475 L C 2.198 179.140 176.870 0.120 0.000 1.083 475 L CA 1.083 56.002 54.840 0.131 0.000 0.752 475 L CB -0.839 41.258 42.059 0.064 0.000 0.899 475 L HN 0.321 nan 8.230 nan 0.000 0.433 476 D N -0.053 120.387 120.400 0.067 0.000 2.117 476 D HA -0.220 4.419 4.640 -0.001 0.000 0.197 476 D C 2.049 178.380 176.300 0.051 0.000 0.987 476 D CA 1.155 55.181 54.000 0.043 0.000 0.829 476 D CB -0.008 40.806 40.800 0.024 0.000 0.961 476 D HN 0.353 nan 8.370 nan 0.000 0.460 477 E N -0.719 119.522 120.200 0.069 0.000 2.077 477 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 477 E C 2.078 178.738 176.600 0.100 0.000 0.989 477 E CA 0.650 57.092 56.400 0.069 0.000 0.800 477 E CB -0.117 29.623 29.700 0.066 0.000 0.746 477 E HN 0.297 nan 8.360 nan 0.000 0.452 478 Y N 1.484 121.784 120.300 0.001 0.000 2.145 478 Y HA -0.174 4.375 4.550 -0.002 0.000 0.286 478 Y C 1.950 177.851 175.900 0.002 0.000 1.145 478 Y CA 1.875 59.975 58.100 0.001 0.000 1.148 478 Y CB -0.087 38.370 38.460 -0.005 0.000 0.981 478 Y HN -0.105 nan 8.280 nan 0.000 0.507 479 K N 0.002 120.349 120.400 -0.087 0.000 2.032 479 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 479 K C 2.431 178.951 176.600 -0.134 0.000 1.048 479 K CA 1.986 58.172 56.287 -0.168 0.000 0.927 479 K CB -0.402 32.069 32.500 -0.049 0.000 0.712 479 K HN 0.505 nan 8.250 nan 0.000 0.441 480 E N 1.401 121.563 120.200 -0.064 0.000 2.085 480 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 480 E C 1.899 178.463 176.600 -0.060 0.000 0.994 480 E CA 1.426 57.798 56.400 -0.046 0.000 0.801 480 E CB -0.914 28.778 29.700 -0.014 0.000 0.743 480 E HN 0.280 nan 8.360 nan 0.000 0.453 481 L N -0.358 120.824 121.223 -0.067 0.000 2.093 481 L HA -0.057 4.283 4.340 -0.001 0.000 0.208 481 L C 2.870 179.675 176.870 -0.109 0.000 1.085 481 L CA 0.891 55.694 54.840 -0.061 0.000 0.755 481 L CB -0.238 41.810 42.059 -0.017 0.000 0.904 481 L HN 0.306 nan 8.230 nan 0.000 0.435 482 L N -0.598 120.500 121.223 -0.207 0.000 2.046 482 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 482 L C 2.171 178.970 176.870 -0.118 0.000 1.077 482 L CA 1.052 55.768 54.840 -0.207 0.000 0.747 482 L CB -0.653 41.212 42.059 -0.324 0.000 0.896 482 L HN 0.290 nan 8.230 nan 0.000 0.432 483 D N -0.225 120.114 120.400 -0.101 0.000 2.117 483 D HA -0.184 4.455 4.640 -0.001 0.000 0.197 483 D C 2.298 178.571 176.300 -0.044 0.000 0.987 483 D CA 1.064 55.027 54.000 -0.062 0.000 0.829 483 D CB -0.148 40.622 40.800 -0.051 0.000 0.961 483 D HN 0.375 nan 8.370 nan 0.000 0.460 484 Q N 0.046 119.822 119.800 -0.041 0.000 2.084 484 Q HA -0.072 4.267 4.340 -0.001 0.000 0.202 484 Q C 2.460 178.444 176.000 -0.025 0.000 0.978 484 Q CA 0.754 56.542 55.803 -0.025 0.000 0.844 484 Q CB -0.029 28.698 28.738 -0.018 0.000 0.898 484 Q HN 0.325 nan 8.270 nan 0.000 0.426 485 I N 0.543 121.091 120.570 -0.036 0.000 2.163 485 I HA -0.314 3.855 4.170 -0.001 0.000 0.243 485 I C 2.418 178.518 176.117 -0.028 0.000 1.085 485 I CA 1.009 62.289 61.300 -0.032 0.000 1.347 485 I CB -0.417 37.558 38.000 -0.041 0.000 1.044 485 I HN 0.196 nan 8.210 nan 0.000 0.408 486 A N 0.354 123.154 122.820 -0.034 0.000 1.883 486 A HA -0.285 4.034 4.320 -0.001 0.000 0.217 486 A C 2.337 179.910 177.584 -0.018 0.000 1.186 486 A CA 2.295 54.316 52.037 -0.027 0.000 0.624 486 A CB -0.885 18.096 19.000 -0.031 0.000 0.822 486 A HN 0.416 nan 8.150 nan 0.000 0.444 487 E N -0.040 120.150 120.200 -0.017 0.000 2.051 487 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 487 E C 2.024 178.621 176.600 -0.004 0.000 0.991 487 E CA 1.302 57.696 56.400 -0.009 0.000 0.799 487 E CB -0.702 28.994 29.700 -0.008 0.000 0.748 487 E HN 0.648 nan 8.360 nan 0.000 0.449 488 L N -0.161 121.060 121.223 -0.004 0.000 2.079 488 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 488 L C 2.907 179.777 176.870 0.000 0.000 1.081 488 L CA 1.489 56.330 54.840 0.002 0.000 0.752 488 L CB -0.437 41.622 42.059 0.001 0.000 0.896 488 L HN 0.286 nan 8.230 nan 0.000 0.433 489 L N -1.106 120.113 121.223 -0.006 0.000 2.027 489 L HA -0.232 4.108 4.340 -0.001 0.000 0.206 489 L C 3.105 179.973 176.870 -0.003 0.000 1.074 489 L CA 0.995 55.831 54.840 -0.006 0.000 0.745 489 L CB -0.505 41.548 42.059 -0.011 0.000 0.898 489 L HN 0.068 nan 8.230 nan 0.000 0.433 490 R N 0.072 120.569 120.500 -0.004 0.000 2.096 490 R HA -0.128 4.211 4.340 -0.001 0.000 0.240 490 R C 1.996 178.296 176.300 0.001 0.000 1.139 490 R CA 1.563 57.662 56.100 -0.002 0.000 0.952 490 R CB -1.261 29.037 30.300 -0.003 0.000 0.854 490 R HN 0.402 nan 8.270 nan 0.000 0.436 491 I N 0.663 121.235 120.570 0.003 0.000 2.874 491 I HA -0.166 4.003 4.170 -0.001 0.000 0.271 491 I C 0.089 176.211 176.117 0.007 0.000 1.263 491 I CA 0.856 62.160 61.300 0.006 0.000 1.443 491 I CB -0.129 37.877 38.000 0.010 0.000 1.100 491 I HN 0.072 nan 8.210 nan 0.000 0.480 492 L N 0.411 121.637 121.223 0.005 0.000 2.709 492 L HA 0.450 4.789 4.340 -0.001 0.000 0.236 492 L C 0.800 177.671 176.870 0.003 0.000 1.266 492 L CA 0.159 55.002 54.840 0.006 0.000 0.987 492 L CB 0.102 42.165 42.059 0.006 0.000 1.306 492 L HN 0.212 nan 8.230 nan 0.000 0.467 493 G N -0.285 108.517 108.800 0.003 0.000 3.597 493 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.202 493 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.202 493 G C 0.541 175.444 174.900 0.005 0.000 1.702 493 G CA 0.136 45.239 45.100 0.004 0.000 1.354 493 G HN 0.494 nan 8.290 nan 0.000 0.609 494 S N 1.111 116.815 115.700 0.006 0.000 2.633 494 S HA 0.623 5.092 4.470 -0.001 0.000 0.257 494 S C 1.075 175.679 174.600 0.006 0.000 1.265 494 S CA 0.867 59.071 58.200 0.007 0.000 0.980 494 S CB 0.331 63.536 63.200 0.009 0.000 1.017 494 S HN 1.882 nan 8.310 nan 0.000 0.577 495 A N 1.116 123.939 122.820 0.006 0.000 2.511 495 A HA 0.206 4.525 4.320 -0.001 0.000 0.242 495 A C 0.313 177.900 177.584 0.005 0.000 1.069 495 A CA -0.153 51.886 52.037 0.005 0.000 0.763 495 A CB -0.162 18.841 19.000 0.005 0.000 1.001 495 A HN 0.829 nan 8.150 nan 0.000 0.498 496 D N 0.771 121.173 120.400 0.004 0.000 2.366 496 D HA 0.359 4.998 4.640 -0.001 0.000 0.205 496 D C 1.235 177.538 176.300 0.004 0.000 1.022 496 D CA 1.613 55.615 54.000 0.004 0.000 0.868 496 D CB 0.158 40.960 40.800 0.003 0.000 0.953 496 D HN 0.914 nan 8.370 nan 0.000 0.514 497 R N 0.000 120.502 120.500 0.004 0.000 2.786 497 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 497 R CA 0.000 nan 56.100 nan 0.000 0.921 497 R CB 0.000 nan 30.300 nan 0.000 0.687 497 R HN 0.000 nan 8.270 nan 0.000 0.535