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 2haj_1_A DATA FIRST_RESID 447 DATA SEQUENCE KRTTMRILIG LLVQNPELAT LVPPLENLDE NKLPGLGLFR ELVNTCLSQP DATA SEQUENCE GLTTGQLLEH YRGTNNAATL EKLSMWDDIA DKNIAEQTFT DSLNHMFDSL DATA SEQUENCE LELRQEELIA RERTHGLSNE ERLELWTLNQ ELAKK 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 447 K HA 0.000 4.336 4.320 0.027 0.000 0.191 447 K C 0.000 176.611 176.600 0.019 0.000 0.988 447 K CA 0.000 56.304 56.287 0.028 0.000 0.838 447 K CB 0.000 32.527 32.500 0.045 0.000 1.064 448 R N 0.145 120.651 120.500 0.009 0.000 2.691 448 R HA 0.215 4.546 4.340 -0.015 0.000 0.259 448 R C 0.201 176.439 176.300 -0.103 0.000 1.048 448 R CA -0.686 55.398 56.100 -0.026 0.000 1.086 448 R CB 0.797 31.110 30.300 0.022 0.000 1.166 448 R HN 0.061 8.340 8.270 0.014 0.000 0.526 449 T N 1.813 116.183 114.554 -0.306 0.000 2.544 449 T HA -0.234 3.984 4.350 -0.220 0.000 0.264 449 T C -0.058 174.535 174.700 -0.178 0.000 1.096 449 T CA 2.133 64.023 62.100 -0.351 0.000 1.181 449 T CB 0.280 68.622 68.868 -0.877 0.000 0.864 449 T HN 0.621 8.565 8.240 -0.494 0.000 0.415 450 T N -2.317 112.135 114.554 -0.169 0.000 0.541 450 T HA -0.361 3.943 4.350 -0.077 0.000 0.774 450 T C 0.320 174.942 174.700 -0.130 0.000 0.992 450 T CA 1.959 63.998 62.100 -0.103 0.000 4.077 450 T CB 0.391 69.219 68.868 -0.067 0.000 2.303 450 T HN -0.040 8.066 8.240 -0.224 0.000 0.398 451 M N -4.438 115.089 119.600 -0.121 0.000 2.747 451 M HA -0.146 4.210 4.480 -0.206 0.000 0.221 451 M C 0.516 176.730 176.300 -0.143 0.000 1.107 451 M CA 1.866 57.080 55.300 -0.143 0.000 1.031 451 M CB -0.640 31.905 32.600 -0.092 0.000 1.727 451 M HN 0.306 8.537 8.290 -0.098 0.000 0.517 452 R N 1.099 121.506 120.500 -0.156 0.000 2.064 452 R HA -0.126 3.993 4.340 -0.369 0.000 0.221 452 R C 1.602 177.885 176.300 -0.028 0.000 1.136 452 R CA 3.254 59.186 56.100 -0.280 0.000 0.980 452 R CB 0.403 30.433 30.300 -0.450 0.000 0.876 452 R HN -0.771 7.299 8.270 -0.119 0.128 0.437 453 I N -0.310 120.354 120.570 0.156 0.000 2.142 453 I HA -0.343 4.167 4.170 0.568 0.000 0.240 453 I C 1.953 178.169 176.117 0.164 0.000 1.078 453 I CA 3.273 64.738 61.300 0.275 0.000 1.343 453 I CB -0.942 37.135 38.000 0.128 0.000 1.046 453 I HN -0.731 7.519 8.210 0.066 0.000 0.405 454 L N -1.987 119.196 121.223 -0.065 0.000 2.043 454 L HA -0.477 3.785 4.340 -0.131 0.000 0.212 454 L C 2.434 179.433 176.870 0.214 0.000 1.075 454 L CA 3.315 58.031 54.840 -0.207 0.000 0.752 454 L CB -0.496 41.011 42.059 -0.921 0.000 0.891 454 L HN -0.021 8.117 8.230 -0.154 0.000 0.432 455 I N -1.483 119.203 120.570 0.194 0.000 2.162 455 I HA -0.491 4.008 4.170 0.549 0.000 0.238 455 I C 1.697 177.981 176.117 0.278 0.000 1.076 455 I CA 3.787 65.276 61.300 0.316 0.000 1.353 455 I CB -0.300 37.790 38.000 0.149 0.000 1.063 455 I HN -0.877 7.344 8.210 0.032 0.008 0.408 456 G N -0.443 108.511 108.800 0.257 0.000 2.450 456 G HA2 -0.333 3.801 3.960 0.290 0.000 0.220 456 G HA3 -0.333 4.042 3.960 0.692 0.000 0.220 456 G C 1.397 176.508 174.900 0.351 0.000 1.130 456 G CA 2.229 47.564 45.100 0.390 0.000 0.760 456 G HN 0.318 8.610 8.290 0.180 0.106 0.557 457 L N 1.312 122.748 121.223 0.355 0.000 2.027 457 L HA -0.312 4.151 4.340 0.206 0.000 0.206 457 L C 1.773 178.777 176.870 0.224 0.000 1.074 457 L CA 2.636 57.649 54.840 0.288 0.000 0.745 457 L CB -0.041 42.264 42.059 0.411 0.000 0.898 457 L HN 0.243 8.689 8.230 0.391 0.018 0.433 458 L N -0.710 120.714 121.223 0.335 0.000 2.079 458 L HA -0.310 4.216 4.340 0.071 -0.143 0.210 458 L C 2.461 179.414 176.870 0.140 0.000 1.081 458 L CA 2.791 57.768 54.840 0.229 0.000 0.752 458 L CB -0.900 41.401 42.059 0.402 0.000 0.896 458 L HN -0.626 7.840 8.230 0.497 0.062 0.433 459 V N -1.254 118.760 119.914 0.167 0.000 2.237 459 V HA -0.578 3.613 4.120 0.118 0.000 0.245 459 V C 2.460 178.616 176.094 0.103 0.000 1.046 459 V CA 5.014 67.392 62.300 0.130 0.000 1.007 459 V CB -0.488 31.419 31.823 0.139 0.000 0.638 459 V HN 0.470 8.677 8.190 0.218 0.114 0.445 460 Q N -3.700 116.165 119.800 0.109 0.000 2.297 460 Q HA -0.191 4.190 4.340 0.068 0.000 0.204 460 Q C 0.278 176.299 176.000 0.035 0.000 0.962 460 Q CA 2.372 58.219 55.803 0.073 0.000 0.879 460 Q CB 0.370 29.155 28.738 0.078 0.000 0.947 460 Q HN -0.253 8.105 8.270 0.146 0.000 0.462 461 N N -2.542 116.169 118.700 0.018 0.000 2.707 461 N HA 0.422 5.144 4.740 -0.030 0.000 0.249 461 N C -2.153 173.320 175.510 -0.061 0.000 1.299 461 N CA -2.674 50.354 53.050 -0.037 0.000 0.769 461 N CB 0.334 38.775 38.487 -0.077 0.000 1.236 461 N HN -0.095 8.171 8.380 0.043 0.141 0.524 462 P HA 0.105 4.626 4.420 -0.018 -0.111 0.226 462 P C 1.302 178.563 177.300 -0.065 0.000 1.153 462 P CA 1.307 64.388 63.100 -0.031 0.000 0.777 462 P CB 0.614 32.309 31.700 -0.007 0.000 0.794 463 E N -0.549 119.603 120.200 -0.080 0.000 2.338 463 E HA -0.183 4.128 4.350 -0.066 0.000 0.197 463 E C 1.974 178.493 176.600 -0.134 0.000 1.007 463 E CA 2.347 58.696 56.400 -0.086 0.000 0.849 463 E CB -0.850 28.807 29.700 -0.071 0.000 0.774 463 E HN -0.500 7.919 8.360 -0.076 -0.105 0.506 464 L N -1.367 119.715 121.223 -0.236 0.000 2.450 464 L HA -0.231 3.881 4.340 -0.380 0.000 0.224 464 L C 1.914 178.648 176.870 -0.226 0.000 1.149 464 L CA 1.841 56.415 54.840 -0.444 0.000 0.816 464 L CB -0.709 40.722 42.059 -1.046 0.000 0.932 464 L HN -0.175 7.879 8.230 -0.220 0.044 0.449 465 A N -0.399 122.361 122.820 -0.100 0.000 2.015 465 A HA -0.184 4.144 4.320 0.014 0.000 0.219 465 A C 1.770 179.353 177.584 -0.001 0.000 1.163 465 A CA 2.801 54.822 52.037 -0.026 0.000 0.646 465 A CB -0.716 18.259 19.000 -0.042 0.000 0.806 465 A HN -0.089 7.815 8.150 -0.110 0.180 0.448 466 T N -1.810 112.733 114.554 -0.019 0.000 3.067 466 T HA -0.090 4.266 4.350 0.010 0.000 0.261 466 T C 0.378 175.094 174.700 0.027 0.000 1.110 466 T CA 2.477 64.578 62.100 0.001 0.000 1.113 466 T CB 0.305 69.163 68.868 -0.016 0.000 0.917 466 T HN -0.229 7.854 8.240 -0.049 0.128 0.499 467 L N -0.191 121.052 121.223 0.033 0.000 2.567 467 L HA 0.027 4.408 4.340 0.068 0.000 0.225 467 L C -0.254 176.750 176.870 0.224 0.000 1.119 467 L CA 0.279 55.172 54.840 0.089 0.000 0.871 467 L CB 0.944 43.020 42.059 0.030 0.000 1.036 467 L HN -0.675 7.358 8.230 -0.008 0.192 0.459 468 V N 0.564 120.641 119.914 0.272 0.000 2.686 468 V HA 0.187 4.554 4.120 0.411 0.000 0.295 468 V C -2.237 173.980 176.094 0.205 0.000 1.057 468 V CA -2.949 59.558 62.300 0.345 0.000 1.012 468 V CB 1.686 33.772 31.823 0.438 0.000 1.006 468 V HN -0.861 7.407 8.190 0.193 0.038 0.477 469 P HA 0.230 4.729 4.420 0.132 0.000 0.274 469 P C -1.505 175.894 177.300 0.166 0.000 1.260 469 P CA -1.804 61.405 63.100 0.182 0.000 0.793 469 P CB -0.136 31.713 31.700 0.248 0.000 1.048 470 P HA -0.042 4.423 4.420 0.075 0.000 0.252 470 P C -0.937 176.418 177.300 0.092 0.000 1.265 470 P CA 0.025 63.179 63.100 0.090 0.000 0.775 470 P CB 0.104 31.843 31.700 0.064 0.000 1.128 471 L N -3.221 118.084 121.223 0.136 0.000 4.429 471 L HA -0.355 4.063 4.340 0.131 0.000 0.422 471 L C 1.230 178.112 176.870 0.020 0.000 1.149 471 L CA 0.902 55.801 54.840 0.099 0.000 0.972 471 L CB -1.743 40.376 42.059 0.100 0.000 2.059 471 L HN -0.317 7.900 8.230 0.196 0.130 0.870 472 E N -0.690 119.529 120.200 0.032 0.000 2.114 472 E HA -0.440 3.911 4.350 0.002 0.000 0.199 472 E C 0.343 176.913 176.600 -0.051 0.000 1.008 472 E CA 2.252 58.653 56.400 0.002 0.000 0.810 472 E CB -0.550 29.166 29.700 0.027 0.000 0.739 472 E HN 0.346 8.688 8.360 0.072 0.061 0.456 473 N N -2.945 115.684 118.700 -0.118 0.000 2.270 473 N HA 0.016 4.678 4.740 -0.129 0.000 0.198 473 N C -0.536 174.804 175.510 -0.284 0.000 1.117 473 N CA 0.179 53.108 53.050 -0.201 0.000 0.845 473 N CB 0.579 38.923 38.487 -0.238 0.000 0.980 473 N HN -0.107 8.197 8.380 -0.104 0.014 0.486 474 L N -2.459 118.621 121.223 -0.238 0.000 2.919 474 L HA 0.115 4.309 4.340 -0.243 0.000 0.169 474 L C -0.949 175.863 176.870 -0.096 0.000 1.228 474 L CA 0.692 55.408 54.840 -0.207 0.000 0.862 474 L CB 1.812 43.754 42.059 -0.195 0.000 1.313 474 L HN -0.322 7.617 8.230 -0.163 0.194 0.526 475 D N -3.998 116.373 120.400 -0.048 0.000 10.869 475 D HA -0.376 4.263 4.640 -0.001 0.000 0.365 475 D C -0.069 176.227 176.300 -0.005 0.000 3.075 475 D CA 1.539 55.528 54.000 -0.018 0.000 2.532 475 D CB 0.788 41.573 40.800 -0.025 0.000 1.131 475 D HN -0.451 7.896 8.370 -0.037 0.000 0.972 476 E N -1.504 118.699 120.200 0.006 0.000 2.481 476 E HA -0.277 4.086 4.350 0.021 0.000 0.195 476 E C 0.520 177.119 176.600 -0.000 0.000 1.047 476 E CA 1.269 57.677 56.400 0.012 0.000 0.867 476 E CB 0.027 29.738 29.700 0.018 0.000 0.858 476 E HN 0.212 8.575 8.360 0.004 0.000 0.513 477 N N -0.171 118.523 118.700 -0.009 0.000 2.251 477 N HA -0.158 4.576 4.740 -0.010 0.000 0.181 477 N C 1.401 176.898 175.510 -0.021 0.000 1.019 477 N CA 2.218 55.259 53.050 -0.014 0.000 0.862 477 N CB 0.476 38.954 38.487 -0.015 0.000 0.992 477 N HN -0.029 8.626 8.380 -0.011 -0.282 0.429 478 K N -2.290 118.091 120.400 -0.032 0.000 2.296 478 K HA -0.112 4.186 4.320 -0.036 0.000 0.200 478 K C -0.069 176.508 176.600 -0.038 0.000 1.048 478 K CA 1.509 57.771 56.287 -0.042 0.000 0.966 478 K CB 0.685 33.146 32.500 -0.066 0.000 0.754 478 K HN -0.632 7.597 8.250 -0.035 0.000 0.466 479 L N -0.133 121.072 121.223 -0.030 0.000 2.401 479 L HA 0.437 4.761 4.340 -0.027 0.000 0.263 479 L C -2.592 174.271 176.870 -0.012 0.000 1.004 479 L CA -2.961 51.864 54.840 -0.024 0.000 0.881 479 L CB 1.726 43.768 42.059 -0.027 0.000 1.219 479 L HN -0.802 7.384 8.230 -0.025 0.029 0.441 480 P HA 0.010 4.427 4.420 -0.007 0.000 0.252 480 P C -0.065 177.229 177.300 -0.010 0.000 1.694 480 P CA 0.434 63.528 63.100 -0.010 0.000 1.163 480 P CB -1.510 30.183 31.700 -0.012 0.000 1.934 481 G N 1.670 110.469 108.800 -0.002 0.000 2.977 481 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.211 481 G HA3 -0.244 3.709 3.960 -0.013 0.000 0.211 481 G C 0.467 175.382 174.900 0.024 0.000 0.994 481 G CA 0.208 45.307 45.100 -0.000 0.000 0.795 481 G HN 0.329 8.585 8.290 0.004 0.037 0.518 482 L N 3.114 124.357 121.223 0.035 0.000 2.187 482 L HA -0.257 4.148 4.340 0.108 0.000 0.213 482 L C 0.917 177.872 176.870 0.140 0.000 1.100 482 L CA 2.555 57.453 54.840 0.096 0.000 0.765 482 L CB -0.230 41.879 42.059 0.083 0.000 0.904 482 L HN 0.048 8.171 8.230 0.016 0.117 0.437 483 G N -1.094 107.752 108.800 0.078 0.000 2.503 483 G HA2 -0.466 3.674 3.960 0.064 0.000 0.221 483 G HA3 -0.466 3.512 3.960 0.040 0.005 0.221 483 G C 0.918 175.858 174.900 0.066 0.000 1.131 483 G CA 2.300 47.438 45.100 0.062 0.000 0.756 483 G HN 0.106 8.407 8.290 0.051 0.020 0.572 484 L N 1.550 122.813 121.223 0.066 0.000 2.017 484 L HA -0.198 4.156 4.340 0.023 0.000 0.208 484 L C 1.414 178.350 176.870 0.110 0.000 1.073 484 L CA 2.615 57.486 54.840 0.053 0.000 0.745 484 L CB -0.966 41.102 42.059 0.017 0.000 0.894 484 L HN -0.154 7.983 8.230 0.060 0.130 0.432 485 F N 0.221 120.174 119.950 0.005 0.000 2.095 485 F HA -0.484 4.071 4.527 0.046 0.000 0.298 485 F C 1.410 177.247 175.800 0.062 0.000 1.104 485 F CA 3.679 61.701 58.000 0.037 0.000 1.232 485 F CB -0.105 38.915 39.000 0.033 0.000 0.987 485 F HN -0.494 7.880 8.300 0.271 0.089 0.475 486 R N -0.314 120.199 120.500 0.022 0.000 2.073 486 R HA -0.531 3.655 4.340 -0.257 0.000 0.234 486 R C 2.186 178.439 176.300 -0.078 0.000 1.134 486 R CA 3.652 59.701 56.100 -0.085 0.000 0.952 486 R CB -0.429 29.898 30.300 0.045 0.000 0.850 486 R HN 0.640 8.924 8.270 0.209 0.111 0.433 487 E N -0.263 119.933 120.200 -0.006 0.000 2.038 487 E HA -0.325 4.042 4.350 0.030 0.000 0.195 487 E C 2.324 178.949 176.600 0.042 0.000 1.000 487 E CA 3.363 59.781 56.400 0.031 0.000 0.803 487 E CB -0.160 29.575 29.700 0.058 0.000 0.750 487 E HN 0.129 8.389 8.360 0.024 0.114 0.448 488 L N -0.224 121.014 121.223 0.026 0.000 2.012 488 L HA -0.362 4.093 4.340 0.191 0.000 0.210 488 L C 2.654 179.519 176.870 -0.008 0.000 1.073 488 L CA 3.653 58.529 54.840 0.061 0.000 0.748 488 L CB 0.087 42.171 42.059 0.041 0.000 0.891 488 L HN -0.031 8.208 8.230 0.015 0.000 0.431 489 V N -1.174 118.634 119.914 -0.176 0.000 2.287 489 V HA -0.561 3.478 4.120 -0.136 0.000 0.248 489 V C 1.964 178.007 176.094 -0.085 0.000 1.053 489 V CA 4.405 66.588 62.300 -0.194 0.000 1.027 489 V CB -0.910 30.669 31.823 -0.406 0.000 0.646 489 V HN 0.411 8.421 8.190 -0.299 0.000 0.447 490 N N -0.661 118.001 118.700 -0.064 0.000 2.069 490 N HA -0.299 4.424 4.740 -0.028 0.000 0.191 490 N C 2.546 178.059 175.510 0.004 0.000 1.031 490 N CA 3.364 56.401 53.050 -0.022 0.000 0.852 490 N CB -0.078 38.405 38.487 -0.006 0.000 1.018 490 N HN 0.222 8.375 8.380 -0.088 0.174 0.423 491 T N 2.827 117.406 114.554 0.042 0.000 2.746 491 T HA -0.300 4.085 4.350 0.057 0.000 0.267 491 T C 1.823 176.529 174.700 0.011 0.000 1.039 491 T CA 4.487 66.629 62.100 0.070 0.000 1.142 491 T CB -0.288 68.688 68.868 0.181 0.000 0.866 491 T HN 0.349 8.515 8.240 0.056 0.109 0.444 492 C N 1.288 120.595 119.300 0.011 0.000 2.432 492 C HA -0.410 4.023 4.460 -0.045 0.000 0.277 492 C C 2.321 177.283 174.990 -0.047 0.000 1.249 492 C CA 5.022 64.025 59.018 -0.024 0.000 1.725 492 C CB -0.276 27.457 27.740 -0.010 0.000 2.028 492 C HN 0.082 8.134 8.230 0.025 0.194 0.477 493 L N -0.028 121.173 121.223 -0.036 0.000 2.265 493 L HA -0.208 4.110 4.340 -0.036 0.000 0.215 493 L C 1.407 178.255 176.870 -0.037 0.000 1.117 493 L CA 2.988 57.808 54.840 -0.034 0.000 0.782 493 L CB -0.106 41.938 42.059 -0.024 0.000 0.914 493 L HN 0.609 8.714 8.230 -0.031 0.106 0.441 494 S N -2.272 113.403 115.700 -0.040 0.000 2.496 494 S HA -0.115 4.335 4.470 -0.034 0.000 0.224 494 S C -0.349 174.200 174.600 -0.085 0.000 0.996 494 S CA 1.334 59.508 58.200 -0.044 0.000 0.927 494 S CB 0.300 63.488 63.200 -0.020 0.000 0.774 494 S HN -0.493 7.634 8.310 -0.034 0.163 0.524 495 Q N 0.488 120.214 119.800 -0.124 0.000 2.788 495 Q HA 0.458 4.699 4.340 -0.165 0.000 0.261 495 Q C -2.454 173.472 176.000 -0.123 0.000 1.029 495 Q CA -3.208 52.486 55.803 -0.181 0.000 0.848 495 Q CB 1.248 29.767 28.738 -0.366 0.000 1.185 495 Q HN -0.613 7.417 8.270 -0.105 0.177 0.482 496 P HA -0.064 4.322 4.420 -0.058 0.000 0.266 496 P C 0.618 177.880 177.300 -0.063 0.000 1.215 496 P CA 1.131 64.193 63.100 -0.063 0.000 0.763 496 P CB -0.090 31.582 31.700 -0.047 0.000 0.806 497 G N 2.847 111.613 108.800 -0.057 0.000 2.159 497 G HA2 -0.379 3.557 3.960 -0.040 0.000 0.227 497 G HA3 -0.379 3.553 3.960 -0.046 0.000 0.227 497 G C -1.042 173.825 174.900 -0.056 0.000 0.986 497 G CA -0.456 44.614 45.100 -0.049 0.000 0.651 497 G HN 0.253 8.510 8.290 -0.054 0.000 0.523 498 L N -0.119 121.060 121.223 -0.073 0.000 2.483 498 L HA -0.066 4.227 4.340 -0.079 0.000 0.275 498 L C -1.535 175.315 176.870 -0.033 0.000 1.220 498 L CA 0.887 55.684 54.840 -0.072 0.000 0.833 498 L CB 0.877 42.875 42.059 -0.102 0.000 1.102 498 L HN -0.494 7.639 8.230 -0.082 0.049 0.490 499 T N -3.655 110.892 114.554 -0.012 0.000 2.887 499 T HA 0.257 4.605 4.350 -0.003 0.000 0.292 499 T C 0.349 175.066 174.700 0.028 0.000 1.087 499 T CA -1.725 60.377 62.100 0.004 0.000 1.009 499 T CB 2.940 71.810 68.868 0.002 0.000 1.203 499 T HN -0.238 7.998 8.240 -0.007 0.000 0.518 500 T N 3.365 117.938 114.554 0.031 0.000 2.653 500 T HA -0.295 4.314 4.350 0.059 -0.224 0.268 500 T C 1.967 176.703 174.700 0.059 0.000 1.035 500 T CA 4.519 66.648 62.100 0.048 0.000 1.154 500 T CB -0.064 68.827 68.868 0.039 0.000 0.862 500 T HN 0.499 8.751 8.240 0.020 0.000 0.441 501 G N -0.714 108.114 108.800 0.047 0.000 2.411 501 G HA2 -0.088 3.906 3.960 0.056 0.000 0.213 501 G HA3 -0.088 3.896 3.960 0.040 0.000 0.213 501 G C 1.060 175.996 174.900 0.060 0.000 1.166 501 G CA 0.738 45.869 45.100 0.050 0.000 0.802 501 G HN -0.549 7.748 8.290 0.035 0.014 0.533 502 Q N 2.450 122.279 119.800 0.049 0.000 2.291 502 Q HA -0.201 4.170 4.340 0.051 0.000 0.206 502 Q C 2.164 178.218 176.000 0.090 0.000 0.976 502 Q CA 1.805 57.638 55.803 0.050 0.000 0.875 502 Q CB -0.315 28.432 28.738 0.016 0.000 0.927 502 Q HN -0.283 8.009 8.270 0.037 0.000 0.450 503 L N 0.491 121.782 121.223 0.114 0.000 1.989 503 L HA -0.330 4.142 4.340 0.220 0.000 0.211 503 L C 1.325 178.364 176.870 0.282 0.000 1.071 503 L CA 3.545 58.509 54.840 0.207 0.000 0.749 503 L CB -0.378 41.793 42.059 0.187 0.000 0.890 503 L HN 0.120 8.378 8.230 0.088 0.025 0.431 504 L N -3.296 118.041 121.223 0.191 0.000 2.083 504 L HA -0.428 4.038 4.340 0.211 0.000 0.209 504 L C 2.213 179.176 176.870 0.155 0.000 1.083 504 L CA 3.134 58.077 54.840 0.171 0.000 0.752 504 L CB -0.583 41.538 42.059 0.104 0.000 0.899 504 L HN -0.658 7.656 8.230 0.141 0.000 0.433 505 E N -2.167 118.107 120.200 0.123 0.000 2.152 505 E HA -0.313 4.082 4.350 0.074 0.000 0.192 505 E C 3.097 179.756 176.600 0.099 0.000 0.983 505 E CA 2.478 58.932 56.400 0.091 0.000 0.818 505 E CB -0.161 29.579 29.700 0.067 0.000 0.758 505 E HN -0.759 7.575 8.360 0.116 0.096 0.467 506 H N 1.076 120.139 119.070 -0.011 0.000 2.495 506 H HA -0.134 4.348 4.556 -0.123 0.000 0.287 506 H C 0.560 175.749 175.328 -0.231 0.000 1.033 506 H CA 2.475 58.441 56.048 -0.138 0.000 1.307 506 H CB 0.309 29.947 29.762 -0.207 0.000 1.401 506 H HN -0.109 8.188 8.280 0.205 0.106 0.555 507 Y N -4.895 115.371 120.300 -0.057 0.000 2.636 507 Y HA 0.088 4.529 4.550 -0.181 0.000 0.260 507 Y C -1.277 174.593 175.900 -0.051 0.000 1.177 507 Y CA -0.727 57.315 58.100 -0.097 0.000 1.209 507 Y CB -0.498 37.933 38.460 -0.047 0.000 1.166 507 Y HN -0.916 7.323 8.280 0.204 0.164 0.531 508 R N 2.472 123.018 120.500 0.077 0.000 2.480 508 R HA -0.203 4.221 4.340 0.069 -0.043 0.303 508 R C 1.441 177.763 176.300 0.038 0.000 0.985 508 R CA 1.428 57.561 56.100 0.055 0.000 1.051 508 R CB -0.175 30.147 30.300 0.036 0.000 0.935 508 R HN -0.797 7.318 8.270 0.045 0.182 0.410 509 G N 6.520 115.343 108.800 0.038 0.000 2.143 509 G HA2 -0.340 3.632 3.960 0.020 0.000 0.248 509 G HA3 -0.340 3.631 3.960 0.017 0.000 0.248 509 G C -0.494 174.422 174.900 0.026 0.000 0.991 509 G CA -0.026 45.089 45.100 0.024 0.000 0.689 509 G HN 0.558 8.875 8.290 0.044 0.000 0.522 510 T N 0.987 115.568 114.554 0.045 0.000 2.922 510 T HA 0.083 4.454 4.350 0.036 0.000 0.285 510 T C 0.422 175.134 174.700 0.019 0.000 1.005 510 T CA -1.121 61.009 62.100 0.050 0.000 1.061 510 T CB 1.399 70.344 68.868 0.129 0.000 1.007 510 T HN -0.429 7.820 8.240 0.064 0.030 0.502 511 N N 4.685 123.390 118.700 0.009 0.000 2.348 511 N HA -0.282 4.453 4.740 -0.009 0.000 0.185 511 N C 0.563 176.054 175.510 -0.031 0.000 1.019 511 N CA 2.519 55.563 53.050 -0.009 0.000 0.880 511 N CB 0.052 38.535 38.487 -0.007 0.000 0.965 511 N HN 0.592 8.981 8.380 0.016 0.000 0.437 512 N N -3.883 114.789 118.700 -0.048 0.000 2.392 512 N HA -0.043 4.637 4.740 -0.099 0.000 0.177 512 N C 0.519 175.941 175.510 -0.147 0.000 1.066 512 N CA 0.934 53.915 53.050 -0.115 0.000 0.895 512 N CB -0.303 38.074 38.487 -0.184 0.000 0.988 512 N HN -0.046 8.275 8.380 -0.019 0.048 0.457 513 A N 1.031 123.800 122.820 -0.086 0.000 1.948 513 A HA -0.295 3.973 4.320 -0.086 0.000 0.220 513 A C 1.428 178.980 177.584 -0.053 0.000 1.177 513 A CA 3.156 55.160 52.037 -0.055 0.000 0.636 513 A CB -0.884 18.124 19.000 0.013 0.000 0.815 513 A HN 0.146 8.082 8.150 -0.038 0.191 0.449 514 A N -2.662 120.130 122.820 -0.046 0.000 1.908 514 A HA -0.324 3.980 4.320 -0.027 0.000 0.218 514 A C 1.988 179.535 177.584 -0.061 0.000 1.181 514 A CA 2.974 54.986 52.037 -0.041 0.000 0.627 514 A CB -1.012 17.967 19.000 -0.035 0.000 0.818 514 A HN 0.367 8.484 8.150 -0.041 0.008 0.445 515 T N 1.827 116.328 114.554 -0.087 0.000 2.777 515 T HA -0.350 3.934 4.350 -0.109 0.000 0.266 515 T C 2.039 176.666 174.700 -0.121 0.000 1.040 515 T CA 4.164 66.197 62.100 -0.112 0.000 1.141 515 T CB -0.236 68.559 68.868 -0.122 0.000 0.868 515 T HN -0.721 7.465 8.240 -0.090 0.000 0.444 516 L N 0.638 121.784 121.223 -0.128 0.000 2.141 516 L HA -0.388 3.888 4.340 -0.106 0.000 0.209 516 L C 1.720 178.566 176.870 -0.040 0.000 1.094 516 L CA 3.091 57.867 54.840 -0.107 0.000 0.763 516 L CB -0.328 41.633 42.059 -0.164 0.000 0.908 516 L HN -0.120 7.949 8.230 -0.144 0.074 0.437 517 E N -0.149 120.034 120.200 -0.029 0.000 2.077 517 E HA -0.437 3.927 4.350 0.023 0.000 0.193 517 E C 2.087 178.693 176.600 0.010 0.000 0.989 517 E CA 3.700 60.102 56.400 0.003 0.000 0.800 517 E CB -0.282 29.419 29.700 0.002 0.000 0.746 517 E HN 0.468 8.692 8.360 -0.044 0.109 0.452 518 K N -0.810 119.572 120.400 -0.030 0.000 2.097 518 K HA -0.283 4.038 4.320 0.001 0.000 0.206 518 K C 1.858 178.429 176.600 -0.048 0.000 1.049 518 K CA 2.561 58.820 56.287 -0.048 0.000 0.933 518 K CB -0.327 32.101 32.500 -0.120 0.000 0.717 518 K HN -0.648 7.480 8.250 -0.053 0.090 0.442 519 L N -4.309 116.874 121.223 -0.068 0.000 2.209 519 L HA -0.045 4.252 4.340 -0.072 0.000 0.207 519 L C 2.623 179.617 176.870 0.206 0.000 1.094 519 L CA 1.432 56.276 54.840 0.008 0.000 0.790 519 L CB -0.619 41.410 42.059 -0.051 0.000 0.932 519 L HN -0.639 7.444 8.230 -0.082 0.098 0.447 520 S N 0.613 116.391 115.700 0.129 0.000 2.345 520 S HA -0.208 4.541 4.470 0.139 -0.196 0.219 520 S C 1.370 176.058 174.600 0.147 0.000 1.031 520 S CA 2.555 60.832 58.200 0.128 0.000 0.984 520 S CB 0.579 63.829 63.200 0.083 0.000 0.874 520 S HN 0.065 8.415 8.310 0.066 0.000 0.451 521 M N -4.100 115.583 119.600 0.138 0.000 2.722 521 M HA -0.003 4.536 4.480 0.100 0.000 0.238 521 M C 0.192 176.613 176.300 0.202 0.000 1.098 521 M CA 0.416 55.796 55.300 0.133 0.000 1.062 521 M CB -0.416 32.243 32.600 0.099 0.000 1.573 521 M HN -0.417 7.941 8.290 0.113 0.000 0.531 522 W N 3.481 124.787 121.300 0.010 0.000 2.351 522 W HA 0.015 4.678 4.660 0.006 0.000 0.421 522 W C -0.510 176.015 176.519 0.009 0.000 1.000 522 W CA -0.196 57.154 57.345 0.009 0.000 1.610 522 W CB -1.776 27.691 29.460 0.011 0.000 1.700 522 W HN -0.677 7.556 8.180 0.338 0.150 0.351 523 D N 4.852 125.202 120.400 -0.083 0.000 2.403 523 D HA -0.246 4.323 4.640 -0.120 0.000 0.227 523 D C 0.427 176.533 176.300 -0.322 0.000 0.995 523 D CA 2.370 56.277 54.000 -0.155 0.000 0.928 523 D CB 0.292 41.049 40.800 -0.070 0.000 0.887 523 D HN -0.313 8.037 8.370 0.034 0.040 0.529 524 D N -3.568 116.430 120.400 -0.670 0.000 2.378 524 D HA -0.124 4.246 4.640 -0.449 0.000 0.227 524 D C 0.333 176.216 176.300 -0.694 0.000 1.012 524 D CA 1.465 54.991 54.000 -0.791 0.000 0.905 524 D CB -0.008 39.977 40.800 -1.359 0.000 0.895 524 D HN 0.126 7.838 8.370 -0.873 0.133 0.532 525 I N -7.446 112.792 120.570 -0.552 0.000 3.612 525 I HA 0.123 4.130 4.170 -0.271 0.000 0.267 525 I C -0.294 175.710 176.117 -0.188 0.000 1.072 525 I CA -0.456 60.641 61.300 -0.338 0.000 1.429 525 I CB 1.054 38.852 38.000 -0.337 0.000 1.875 525 I HN -0.977 6.819 8.210 -0.487 0.122 0.380 526 A N 1.044 123.774 122.820 -0.150 0.000 2.765 526 A HA -0.455 3.839 4.320 -0.043 0.000 0.286 526 A C -1.284 176.272 177.584 -0.047 0.000 1.457 526 A CA 1.513 53.505 52.037 -0.075 0.000 0.899 526 A CB -0.909 18.045 19.000 -0.076 0.000 0.983 526 A HN -0.126 7.911 8.150 -0.188 0.000 0.584 527 D N -3.348 117.026 120.400 -0.043 0.000 2.525 527 D HA 0.262 4.887 4.640 -0.026 0.000 0.249 527 D C -0.584 175.708 176.300 -0.013 0.000 1.072 527 D CA -1.283 52.700 54.000 -0.028 0.000 1.067 527 D CB 2.480 43.260 40.800 -0.034 0.000 1.282 527 D HN -0.115 8.181 8.370 -0.051 0.043 0.587 528 K N -1.916 118.477 120.400 -0.012 0.000 2.603 528 K HA 0.162 4.476 4.320 -0.010 0.000 0.205 528 K C 0.597 177.190 176.600 -0.012 0.000 1.500 528 K CA 0.554 56.834 56.287 -0.011 0.000 1.059 528 K CB 1.647 34.140 32.500 -0.012 0.000 1.416 528 K HN 0.157 8.399 8.250 -0.014 0.000 0.562 529 N N 1.311 120.005 118.700 -0.010 0.000 2.182 529 N HA -0.162 4.573 4.740 -0.009 0.000 0.186 529 N C 1.270 176.780 175.510 -0.001 0.000 1.036 529 N CA 3.122 56.168 53.050 -0.007 0.000 0.850 529 N CB 0.924 39.406 38.487 -0.008 0.000 1.010 529 N HN 0.034 8.734 8.380 -0.011 -0.327 0.432 530 I N -0.485 120.084 120.570 -0.003 0.000 2.423 530 I HA -0.404 3.769 4.170 0.006 0.000 0.254 530 I C 1.309 177.437 176.117 0.018 0.000 1.151 530 I CA 2.894 64.195 61.300 0.002 0.000 1.421 530 I CB -0.405 37.587 38.000 -0.013 0.000 1.079 530 I HN 0.314 8.904 8.210 -0.009 -0.386 0.431 531 A N -0.444 122.387 122.820 0.017 0.000 1.873 531 A HA -0.411 3.946 4.320 0.061 0.000 0.218 531 A C 1.770 179.398 177.584 0.073 0.000 1.193 531 A CA 3.488 55.550 52.037 0.042 0.000 0.629 531 A CB -1.233 17.778 19.000 0.018 0.000 0.826 531 A HN -0.013 8.093 8.150 0.003 0.046 0.447 532 E N -1.283 118.938 120.200 0.034 0.000 2.047 532 E HA -0.430 3.934 4.350 0.024 0.000 0.191 532 E C 2.069 178.734 176.600 0.107 0.000 0.987 532 E CA 3.339 59.765 56.400 0.044 0.000 0.799 532 E CB -0.346 29.353 29.700 -0.001 0.000 0.752 532 E HN -0.660 7.707 8.360 0.012 0.000 0.449 533 Q N -0.905 118.935 119.800 0.067 0.000 2.061 533 Q HA -0.269 4.105 4.340 0.057 0.000 0.204 533 Q C 2.702 178.748 176.000 0.077 0.000 0.984 533 Q CA 3.075 58.914 55.803 0.060 0.000 0.846 533 Q CB -0.234 28.523 28.738 0.032 0.000 0.902 533 Q HN -0.681 7.614 8.270 0.042 0.000 0.421 534 T N 2.031 116.635 114.554 0.083 0.000 2.867 534 T HA -0.359 4.018 4.350 0.045 0.000 0.268 534 T C 1.835 176.613 174.700 0.130 0.000 1.057 534 T CA 4.400 66.546 62.100 0.078 0.000 1.136 534 T CB -0.304 68.600 68.868 0.058 0.000 0.874 534 T HN 0.228 8.513 8.240 0.075 0.000 0.466 535 F N 3.338 123.296 119.950 0.013 0.000 2.075 535 F HA -0.350 4.192 4.527 0.024 0.000 0.297 535 F C 1.069 176.872 175.800 0.005 0.000 1.113 535 F CA 4.308 62.323 58.000 0.024 0.000 1.218 535 F CB 0.141 39.173 39.000 0.052 0.000 0.984 535 F HN 0.134 8.493 8.300 0.297 0.119 0.472 536 T N 1.765 116.445 114.554 0.210 0.000 2.684 536 T HA -0.525 3.840 4.350 0.025 0.000 0.267 536 T C 1.604 176.291 174.700 -0.022 0.000 1.036 536 T CA 5.761 67.897 62.100 0.061 0.000 1.148 536 T CB -0.419 68.493 68.868 0.074 0.000 0.863 536 T HN 0.126 8.530 8.240 0.273 0.000 0.436 537 D N 1.058 121.463 120.400 0.008 0.000 2.117 537 D HA -0.255 4.386 4.640 0.002 0.000 0.197 537 D C 2.132 178.430 176.300 -0.003 0.000 0.987 537 D CA 3.347 57.350 54.000 0.004 0.000 0.829 537 D CB -0.027 40.784 40.800 0.019 0.000 0.961 537 D HN 0.077 8.473 8.370 0.042 0.000 0.460 538 S N 0.561 116.230 115.700 -0.051 0.000 2.356 538 S HA -0.271 4.145 4.470 -0.089 0.000 0.223 538 S C 1.967 176.495 174.600 -0.120 0.000 1.032 538 S CA 3.534 61.669 58.200 -0.109 0.000 1.005 538 S CB 0.013 63.114 63.200 -0.165 0.000 0.867 538 S HN -0.004 8.171 8.310 -0.037 0.112 0.449 539 L N 1.842 122.925 121.223 -0.232 0.000 1.989 539 L HA -0.486 3.750 4.340 -0.172 0.000 0.211 539 L C 1.255 178.084 176.870 -0.067 0.000 1.071 539 L CA 3.569 58.280 54.840 -0.216 0.000 0.749 539 L CB -0.275 41.559 42.059 -0.375 0.000 0.890 539 L HN 0.362 8.328 8.230 -0.266 0.104 0.431 540 N N -1.349 117.290 118.700 -0.101 0.000 2.104 540 N HA -0.424 4.246 4.740 -0.117 0.000 0.190 540 N C 1.966 177.527 175.510 0.084 0.000 1.024 540 N CA 3.536 56.559 53.050 -0.044 0.000 0.853 540 N CB -0.362 38.100 38.487 -0.041 0.000 1.008 540 N HN 0.138 8.338 8.380 -0.118 0.109 0.424 541 H N 1.345 120.407 119.070 -0.013 0.000 2.353 541 H HA -0.223 4.337 4.556 0.006 0.000 0.300 541 H C 2.386 177.727 175.328 0.021 0.000 1.090 541 H CA 3.852 59.899 56.048 -0.001 0.000 1.327 541 H CB 0.208 29.956 29.762 -0.023 0.000 1.383 541 H HN 0.096 8.290 8.280 0.144 0.172 0.508 542 M N -0.129 119.641 119.600 0.282 0.000 2.067 542 M HA -0.399 4.209 4.480 0.214 0.000 0.260 542 M C 1.942 178.330 176.300 0.147 0.000 1.069 542 M CA 2.602 58.019 55.300 0.194 0.000 1.117 542 M CB -0.708 31.953 32.600 0.102 0.000 1.334 542 M HN 0.138 8.377 8.290 0.216 0.181 0.407 543 F N -0.948 118.978 119.950 -0.040 0.000 2.095 543 F HA -0.464 4.041 4.527 -0.037 0.000 0.298 543 F C 1.989 177.754 175.800 -0.059 0.000 1.104 543 F CA 3.572 61.547 58.000 -0.043 0.000 1.232 543 F CB -0.819 38.160 39.000 -0.037 0.000 0.987 543 F HN 0.414 9.042 8.300 0.548 0.000 0.475 544 D N -1.164 119.303 120.400 0.112 0.000 2.106 544 D HA -0.483 4.162 4.640 0.009 0.000 0.191 544 D C 2.346 178.606 176.300 -0.066 0.000 0.997 544 D CA 3.916 57.911 54.000 -0.008 0.000 0.834 544 D CB -0.047 40.711 40.800 -0.070 0.000 0.956 544 D HN 0.421 8.768 8.370 0.148 0.112 0.448 545 S N 0.193 115.826 115.700 -0.112 0.000 2.370 545 S HA -0.255 4.138 4.470 -0.128 0.000 0.226 545 S C 2.319 176.876 174.600 -0.071 0.000 1.033 545 S CA 3.180 61.313 58.200 -0.112 0.000 1.011 545 S CB -0.140 62.992 63.200 -0.113 0.000 0.852 545 S HN -0.308 7.923 8.310 -0.131 0.000 0.457 546 L N 0.609 121.788 121.223 -0.072 0.000 2.093 546 L HA -0.375 3.915 4.340 -0.082 0.000 0.208 546 L C 2.128 178.950 176.870 -0.080 0.000 1.085 546 L CA 3.362 58.145 54.840 -0.094 0.000 0.755 546 L CB -0.267 41.691 42.059 -0.167 0.000 0.904 546 L HN -0.121 7.992 8.230 -0.061 0.081 0.435 547 L N -1.643 119.542 121.223 -0.063 0.000 2.093 547 L HA -0.446 3.860 4.340 -0.056 0.000 0.208 547 L C 2.126 178.968 176.870 -0.047 0.000 1.085 547 L CA 3.568 58.379 54.840 -0.049 0.000 0.755 547 L CB -0.768 41.276 42.059 -0.025 0.000 0.904 547 L HN 0.510 8.710 8.230 -0.051 0.000 0.435 548 E N 0.535 120.705 120.200 -0.050 0.000 2.031 548 E HA -0.359 3.967 4.350 -0.040 0.000 0.193 548 E C 2.454 179.030 176.600 -0.040 0.000 0.994 548 E CA 3.581 59.954 56.400 -0.046 0.000 0.800 548 E CB 0.057 29.723 29.700 -0.057 0.000 0.752 548 E HN 0.136 8.285 8.360 -0.054 0.179 0.447 549 L N -1.600 119.596 121.223 -0.044 0.000 2.012 549 L HA -0.359 3.962 4.340 -0.031 0.000 0.210 549 L C 2.386 179.235 176.870 -0.035 0.000 1.073 549 L CA 3.284 58.102 54.840 -0.037 0.000 0.748 549 L CB -0.310 41.724 42.059 -0.041 0.000 0.891 549 L HN 0.332 8.421 8.230 -0.051 0.111 0.431 550 R N -1.647 118.827 120.500 -0.043 0.000 2.083 550 R HA -0.393 3.925 4.340 -0.037 0.000 0.237 550 R C 2.044 178.325 176.300 -0.033 0.000 1.137 550 R CA 2.729 58.804 56.100 -0.041 0.000 0.951 550 R CB -0.869 29.401 30.300 -0.051 0.000 0.851 550 R HN 0.178 8.303 8.270 -0.051 0.115 0.434 551 Q N -0.207 119.574 119.800 -0.033 0.000 2.045 551 Q HA -0.428 3.897 4.340 -0.026 0.000 0.206 551 Q C 2.093 178.084 176.000 -0.016 0.000 0.991 551 Q CA 4.041 59.829 55.803 -0.025 0.000 0.851 551 Q CB -0.223 28.500 28.738 -0.026 0.000 0.911 551 Q HN 0.400 8.534 8.270 -0.038 0.113 0.418 552 E N -0.922 119.268 120.200 -0.016 0.000 2.110 552 E HA -0.365 3.981 4.350 -0.006 0.000 0.193 552 E C 2.359 178.955 176.600 -0.006 0.000 0.988 552 E CA 3.047 59.441 56.400 -0.010 0.000 0.804 552 E CB -0.103 29.590 29.700 -0.012 0.000 0.745 552 E HN -0.080 8.267 8.360 -0.021 0.000 0.458 553 E N 0.299 120.493 120.200 -0.010 0.000 2.077 553 E HA -0.274 4.075 4.350 -0.001 0.000 0.193 553 E C 2.673 179.272 176.600 -0.002 0.000 0.989 553 E CA 2.850 59.246 56.400 -0.006 0.000 0.800 553 E CB -0.296 29.396 29.700 -0.013 0.000 0.746 553 E HN -0.076 8.274 8.360 -0.016 0.000 0.452 554 L N -0.938 120.281 121.223 -0.007 0.000 1.976 554 L HA -0.417 3.920 4.340 -0.006 0.000 0.209 554 L C 2.600 179.474 176.870 0.007 0.000 1.071 554 L CA 3.522 58.359 54.840 -0.004 0.000 0.746 554 L CB -0.007 42.045 42.059 -0.011 0.000 0.890 554 L HN 0.043 8.184 8.230 -0.013 0.082 0.432 555 I N -1.299 119.276 120.570 0.007 0.000 2.286 555 I HA -0.439 3.742 4.170 0.017 0.000 0.248 555 I C 1.659 177.786 176.117 0.017 0.000 1.115 555 I CA 1.733 63.041 61.300 0.014 0.000 1.392 555 I CB -1.677 36.330 38.000 0.012 0.000 1.065 555 I HN 0.230 8.441 8.210 0.002 0.000 0.418 556 A N -1.966 120.863 122.820 0.014 0.000 2.070 556 A HA -0.319 4.011 4.320 0.017 0.000 0.220 556 A C 0.885 178.488 177.584 0.032 0.000 1.159 556 A CA 2.534 54.582 52.037 0.018 0.000 0.656 556 A CB -0.531 18.477 19.000 0.013 0.000 0.800 556 A HN 0.312 8.357 8.150 0.009 0.111 0.453 557 R N -4.461 116.061 120.500 0.037 0.000 2.334 557 R HA 0.042 4.438 4.340 0.092 0.000 0.216 557 R C 1.113 177.449 176.300 0.060 0.000 0.905 557 R CA 0.851 56.989 56.100 0.063 0.000 1.064 557 R CB 0.248 30.576 30.300 0.047 0.000 1.046 557 R HN -0.407 7.729 8.270 0.025 0.149 0.508 558 E N 1.393 121.617 120.200 0.041 0.000 2.102 558 E HA -0.131 4.243 4.350 0.040 0.000 0.190 558 E C 2.268 178.892 176.600 0.040 0.000 0.971 558 E CA 2.485 58.907 56.400 0.038 0.000 0.821 558 E CB -0.406 29.311 29.700 0.029 0.000 0.777 558 E HN -0.013 8.171 8.360 0.032 0.195 0.460 559 R N -0.888 119.632 120.500 0.034 0.000 2.339 559 R HA -0.081 4.273 4.340 0.024 0.000 0.199 559 R C 0.119 176.435 176.300 0.026 0.000 1.018 559 R CA 1.790 57.906 56.100 0.026 0.000 1.036 559 R CB -0.367 29.945 30.300 0.019 0.000 0.899 559 R HN -0.510 7.778 8.270 0.030 0.000 0.473 560 T N -3.449 111.129 114.554 0.040 0.000 3.359 560 T HA 0.026 4.384 4.350 0.014 0.000 0.160 560 T C 1.115 175.856 174.700 0.068 0.000 0.924 560 T CA 0.428 62.547 62.100 0.031 0.000 0.951 560 T CB 0.128 69.003 68.868 0.012 0.000 1.404 560 T HN -0.794 7.370 8.240 0.056 0.110 0.309 561 H N 1.674 120.745 119.070 0.001 0.000 2.319 561 H HA -0.166 4.391 4.556 0.001 0.000 0.297 561 H C 1.097 176.427 175.328 0.003 0.000 1.097 561 H CA 0.915 56.964 56.048 0.002 0.000 1.285 561 H CB 0.657 30.419 29.762 0.001 0.000 1.368 561 H HN 0.038 8.393 8.280 0.125 0.000 0.495 562 G N -0.086 108.804 108.800 0.149 0.000 2.830 562 G HA2 -0.398 3.719 3.960 0.054 0.000 0.298 562 G HA3 -0.398 3.604 3.960 0.069 0.000 0.298 562 G C -0.815 174.094 174.900 0.016 0.000 1.031 562 G CA -0.271 44.871 45.100 0.069 0.000 1.179 562 G HN -0.006 8.263 8.290 0.146 0.108 0.527 563 L N -0.204 121.020 121.223 0.002 0.000 2.479 563 L HA 0.035 4.330 4.340 -0.074 0.000 0.270 563 L C -0.311 176.549 176.870 -0.017 0.000 1.236 563 L CA -0.799 54.023 54.840 -0.030 0.000 0.823 563 L CB 0.119 42.167 42.059 -0.018 0.000 1.098 563 L HN -0.638 7.605 8.230 0.022 0.000 0.500 564 S N -2.286 113.399 115.700 -0.025 0.000 2.606 564 S HA -0.149 4.316 4.470 -0.010 0.000 0.257 564 S C 0.875 175.480 174.600 0.008 0.000 1.327 564 S CA -0.442 57.751 58.200 -0.011 0.000 0.984 564 S CB 1.155 64.345 63.200 -0.016 0.000 0.941 564 S HN -0.236 8.052 8.310 -0.037 0.000 0.576 565 N N 1.143 119.852 118.700 0.015 0.000 2.166 565 N HA -0.288 4.472 4.740 0.032 0.000 0.186 565 N C 2.131 177.666 175.510 0.042 0.000 1.019 565 N CA 2.617 55.685 53.050 0.029 0.000 0.856 565 N CB -0.204 38.299 38.487 0.027 0.000 0.993 565 N HN 0.505 8.891 8.380 0.010 0.000 0.426 566 E N -0.151 120.068 120.200 0.031 0.000 2.051 566 E HA -0.396 3.986 4.350 0.054 0.000 0.192 566 E C 1.874 178.489 176.600 0.026 0.000 0.991 566 E CA 3.534 59.954 56.400 0.034 0.000 0.799 566 E CB -0.283 29.428 29.700 0.019 0.000 0.748 566 E HN -0.096 8.264 8.360 0.020 0.012 0.449 567 E N -1.170 119.036 120.200 0.009 0.000 2.110 567 E HA -0.331 4.012 4.350 -0.012 0.000 0.193 567 E C 2.506 179.114 176.600 0.013 0.000 0.988 567 E CA 3.127 59.526 56.400 -0.002 0.000 0.804 567 E CB -0.219 29.473 29.700 -0.014 0.000 0.745 567 E HN -0.312 7.982 8.360 0.004 0.068 0.458 568 R N -1.606 118.913 120.500 0.032 0.000 2.115 568 R HA -0.197 4.170 4.340 0.045 0.000 0.230 568 R C 2.288 178.650 176.300 0.104 0.000 1.111 568 R CA 2.451 58.584 56.100 0.055 0.000 0.976 568 R CB -0.108 30.223 30.300 0.051 0.000 0.870 568 R HN 0.019 8.296 8.270 0.028 0.009 0.445 569 L N -1.710 119.589 121.223 0.128 0.000 2.131 569 L HA -0.177 4.422 4.340 0.432 0.000 0.206 569 L C 1.609 178.530 176.870 0.084 0.000 1.087 569 L CA 2.408 57.405 54.840 0.261 0.000 0.767 569 L CB 0.017 42.237 42.059 0.268 0.000 0.917 569 L HN -0.491 7.632 8.230 0.088 0.160 0.441 570 E N 0.127 120.315 120.200 -0.020 0.000 2.097 570 E HA -0.326 3.904 4.350 -0.201 0.000 0.196 570 E C 2.358 178.857 176.600 -0.169 0.000 1.000 570 E CA 2.837 59.162 56.400 -0.126 0.000 0.804 570 E CB -0.442 29.215 29.700 -0.072 0.000 0.740 570 E HN 0.239 8.499 8.360 0.014 0.109 0.454 571 L N -1.917 119.266 121.223 -0.067 0.000 2.043 571 L HA -0.409 3.896 4.340 -0.058 0.000 0.212 571 L C 1.963 178.811 176.870 -0.038 0.000 1.075 571 L CA 3.462 58.279 54.840 -0.038 0.000 0.752 571 L CB -0.277 41.796 42.059 0.023 0.000 0.891 571 L HN -0.405 7.814 8.230 -0.021 -0.001 0.432 572 W N -1.436 119.864 121.300 -0.000 0.000 2.333 572 W HA -0.449 4.211 4.660 -0.000 0.000 0.316 572 W C 1.483 178.003 176.519 0.001 0.000 1.215 572 W CA 2.643 59.988 57.345 0.000 0.000 1.278 572 W CB -0.660 28.800 29.460 0.000 0.000 1.154 572 W HN -0.111 8.009 8.180 0.109 0.125 0.486 573 T N 3.264 116.923 114.554 -1.491 0.000 2.684 573 T HA -0.446 2.574 4.350 -2.217 0.000 0.267 573 T C 2.034 176.368 174.700 -0.610 0.000 1.036 573 T CA 4.303 65.504 62.100 -1.498 0.000 1.148 573 T CB -0.214 67.950 68.868 -1.173 0.000 0.863 573 T HN -0.610 6.704 8.240 -1.543 0.000 0.436 574 L N 0.928 121.925 121.223 -0.377 0.000 2.083 574 L HA -0.414 3.819 4.340 -0.179 0.000 0.209 574 L C 1.274 178.068 176.870 -0.126 0.000 1.083 574 L CA 3.515 58.238 54.840 -0.195 0.000 0.752 574 L CB -0.166 41.811 42.059 -0.136 0.000 0.899 574 L HN 0.355 8.347 8.230 -0.396 0.000 0.433 575 N N -1.578 117.065 118.700 -0.095 0.000 2.188 575 N HA -0.372 4.359 4.740 -0.016 0.000 0.184 575 N C 2.398 177.908 175.510 -0.001 0.000 1.018 575 N CA 3.455 56.496 53.050 -0.016 0.000 0.858 575 N CB -0.105 38.411 38.487 0.049 0.000 0.989 575 N HN -0.117 8.074 8.380 -0.127 0.113 0.426 576 Q N 0.011 119.798 119.800 -0.022 0.000 2.119 576 Q HA -0.225 4.165 4.340 0.085 0.000 0.201 576 Q C 2.293 178.282 176.000 -0.019 0.000 0.972 576 Q CA 2.710 58.527 55.803 0.024 0.000 0.847 576 Q CB -0.245 28.529 28.738 0.059 0.000 0.903 576 Q HN -0.308 7.776 8.270 -0.118 0.116 0.433 577 E N -0.224 119.932 120.200 -0.073 0.000 2.106 577 E HA -0.237 4.090 4.350 -0.039 0.000 0.192 577 E C 2.842 179.425 176.600 -0.029 0.000 0.984 577 E CA 2.707 59.075 56.400 -0.053 0.000 0.806 577 E CB -0.159 29.496 29.700 -0.074 0.000 0.750 577 E HN -0.328 7.950 8.360 -0.137 0.000 0.458 578 L N -2.019 119.187 121.223 -0.029 0.000 2.341 578 L HA -0.172 4.156 4.340 -0.020 0.000 0.214 578 L C 1.478 178.344 176.870 -0.007 0.000 1.115 578 L CA 1.649 56.478 54.840 -0.019 0.000 0.820 578 L CB 0.097 42.142 42.059 -0.023 0.000 0.944 578 L HN -0.112 8.015 8.230 -0.042 0.078 0.452 579 A N -2.922 119.901 122.820 0.004 0.000 2.121 579 A HA -0.133 4.195 4.320 0.014 0.000 0.218 579 A C 0.108 177.700 177.584 0.013 0.000 1.154 579 A CA 1.540 53.586 52.037 0.016 0.000 0.679 579 A CB 0.011 19.032 19.000 0.035 0.000 0.795 579 A HN -0.538 7.471 8.150 0.003 0.143 0.458 580 K N -0.764 119.641 120.400 0.007 0.000 2.764 580 K HA 0.214 4.538 4.320 0.007 0.000 0.239 580 K C -1.123 175.477 176.600 -0.000 0.000 1.048 580 K CA -0.851 55.440 56.287 0.007 0.000 1.057 580 K CB 0.952 33.459 32.500 0.013 0.000 1.251 580 K HN -0.781 7.429 8.250 0.003 0.042 0.524 581 K N 0.000 120.398 120.400 -0.003 0.000 2.780 581 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 581 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 581 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 581 K HN 0.000 8.249 8.250 -0.002 0.000 0.543