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 3luj_1_A DATA FIRST_RESID 440 DATA SEQUENCE KQFHTGIEIK VWAIACFAPQ RQCTEVHLKS FTEQLRKISR DAGMPIQGQP DATA SEQUENCE CFCKYAQGAD SVEPMFRHLK NTYAGLQLVV VILPGKTPVY AEVKRVGDTV DATA SEQUENCE LGMATQCVQM KNVQRTTPQT LSNLCLKINV KLGG 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 440 K HA 0.000 4.320 4.320 0.000 0.000 0.191 440 K C 0.000 176.577 176.600 -0.038 0.000 0.988 440 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 440 K CB 0.000 32.514 32.500 0.024 0.000 1.064 441 Q N 0.610 120.350 119.800 -0.099 0.000 2.299 441 Q HA 0.235 4.566 4.340 -0.015 0.000 0.246 441 Q C -0.826 174.985 176.000 -0.315 0.000 0.935 441 Q CA -0.402 55.315 55.803 -0.143 0.000 0.887 441 Q CB 0.532 29.193 28.738 -0.128 0.000 1.223 441 Q HN 0.362 8.632 8.270 0.000 0.000 0.439 442 F N 3.460 123.243 119.950 -0.278 0.000 2.543 442 F HA 0.002 4.519 4.527 -0.016 0.000 0.375 442 F C -0.017 175.595 175.800 -0.314 0.000 1.075 442 F CA 0.037 57.888 58.000 -0.249 0.000 1.225 442 F CB 0.362 39.293 39.000 -0.114 0.000 1.099 442 F HN 0.442 8.742 8.300 0.000 0.000 0.561 443 H N 4.115 122.833 119.070 -0.587 0.000 2.489 443 H HA 0.247 4.794 4.556 -0.015 0.000 0.322 443 H C 0.386 175.418 175.328 -0.493 0.000 1.091 443 H CA -0.276 55.539 56.048 -0.389 0.000 1.291 443 H CB 1.135 30.723 29.762 -0.290 0.000 1.436 443 H HN 0.645 8.925 8.280 0.000 0.000 0.480 444 T N -1.400 113.135 114.554 -0.031 0.000 2.897 444 T HA 0.463 4.804 4.350 -0.015 0.000 0.278 444 T C 1.253 175.956 174.700 0.005 0.000 0.981 444 T CA -0.136 61.989 62.100 0.040 0.000 0.973 444 T CB 1.483 70.429 68.868 0.130 0.000 1.092 444 T HN 0.756 8.996 8.240 0.000 0.000 0.543 445 G N 0.225 109.038 108.800 0.021 0.000 2.176 445 G HA2 -0.195 3.757 3.960 -0.015 0.000 0.253 445 G HA3 -0.195 3.757 3.960 -0.015 0.000 0.253 445 G C 0.060 174.949 174.900 -0.018 0.000 0.979 445 G CA -0.015 45.087 45.100 0.004 0.000 0.641 445 G HN 0.910 9.200 8.290 0.000 0.000 0.530 446 I N 1.407 121.955 120.570 -0.038 0.000 2.371 446 I HA 0.415 4.576 4.170 -0.015 0.000 0.290 446 I C 0.123 176.220 176.117 -0.033 0.000 1.028 446 I CA -0.044 61.224 61.300 -0.054 0.000 1.345 446 I CB 0.994 38.936 38.000 -0.097 0.000 1.407 446 I HN 0.132 8.342 8.210 0.000 0.000 0.501 447 E N 7.076 127.258 120.200 -0.029 0.000 2.241 447 E HA 0.439 4.780 4.350 -0.015 0.000 0.263 447 E C -1.089 175.497 176.600 -0.024 0.000 0.882 447 E CA -0.586 55.802 56.400 -0.021 0.000 0.769 447 E CB 2.463 32.162 29.700 -0.002 0.000 1.185 447 E HN 0.438 8.798 8.360 0.000 0.000 0.415 448 I N 3.925 124.467 120.570 -0.047 0.000 2.282 448 I HA 0.110 4.271 4.170 -0.015 0.000 0.290 448 I C 1.001 177.151 176.117 0.055 0.000 1.090 448 I CA 0.021 61.297 61.300 -0.041 0.000 1.231 448 I CB 0.371 38.268 38.000 -0.171 0.000 1.434 448 I HN 0.384 8.594 8.210 0.000 0.000 0.487 449 K N 3.676 124.140 120.400 0.106 0.000 2.202 449 K HA 0.219 4.530 4.320 -0.015 0.000 0.201 449 K C 0.097 176.828 176.600 0.218 0.000 1.051 449 K CA 0.650 57.027 56.287 0.149 0.000 0.977 449 K CB 0.481 33.031 32.500 0.084 0.000 0.792 449 K HN 0.294 8.544 8.250 0.000 0.000 0.469 450 V N 3.716 123.745 119.914 0.192 0.000 2.326 450 V HA 0.307 4.418 4.120 -0.015 0.000 0.281 450 V C -0.797 175.426 176.094 0.215 0.000 1.015 450 V CA -0.864 61.520 62.300 0.139 0.000 0.823 450 V CB 0.567 32.432 31.823 0.070 0.000 1.009 450 V HN 0.282 8.472 8.190 0.000 0.000 0.436 451 W N 3.564 124.818 121.300 -0.077 0.000 3.118 451 W HA 0.927 5.574 4.660 -0.022 0.000 0.328 451 W C -1.117 175.343 176.519 -0.097 0.000 1.239 451 W CA -1.321 55.975 57.345 -0.082 0.000 1.176 451 W CB 1.748 31.180 29.460 -0.045 0.000 1.433 451 W HN 0.628 8.808 8.180 0.000 0.000 0.562 452 A N 2.159 124.969 122.820 -0.018 0.000 2.423 452 A HA 0.869 5.181 4.320 -0.015 0.000 0.304 452 A C -1.513 176.100 177.584 0.049 0.000 1.104 452 A CA -1.016 50.935 52.037 -0.142 0.000 0.757 452 A CB 1.770 20.669 19.000 -0.167 0.000 1.313 452 A HN 0.586 8.736 8.150 0.000 0.000 0.423 453 I N 1.162 121.752 120.570 0.033 0.000 2.378 453 I HA 0.541 4.702 4.170 -0.015 0.000 0.291 453 I C 0.256 176.459 176.117 0.145 0.000 0.992 453 I CA -0.423 60.944 61.300 0.111 0.000 1.154 453 I CB 1.939 39.949 38.000 0.017 0.000 1.315 453 I HN 0.702 8.912 8.210 0.000 0.000 0.448 454 A N 5.625 128.543 122.820 0.163 0.000 2.293 454 A HA 0.412 4.723 4.320 -0.015 0.000 0.312 454 A C -0.726 176.838 177.584 -0.033 0.000 1.309 454 A CA -0.373 51.725 52.037 0.100 0.000 0.839 454 A CB 0.936 20.128 19.000 0.320 0.000 1.155 454 A HN 0.817 8.967 8.150 0.000 0.000 0.501 455 C N 3.914 123.065 119.300 -0.248 0.000 2.200 455 C HA 0.575 5.026 4.460 -0.015 0.000 0.328 455 C C 0.541 175.428 174.990 -0.172 0.000 1.148 455 C CA -0.464 58.442 59.018 -0.186 0.000 1.624 455 C CB -1.951 25.555 27.740 -0.390 0.000 2.167 455 C HN 0.808 9.038 8.230 0.000 0.000 0.484 456 F N 3.501 123.509 119.950 0.097 0.000 2.797 456 F HA 0.264 4.783 4.527 -0.014 0.000 0.302 456 F C 1.713 177.577 175.800 0.107 0.000 1.130 456 F CA 0.415 58.479 58.000 0.107 0.000 1.387 456 F CB -0.251 38.798 39.000 0.081 0.000 1.107 456 F HN 0.702 9.002 8.300 0.000 0.000 0.577 457 A N 0.842 123.799 122.820 0.229 0.000 2.354 457 A HA 0.440 4.751 4.320 -0.015 0.000 0.269 457 A C -2.297 175.395 177.584 0.180 0.000 1.109 457 A CA -1.528 50.608 52.037 0.165 0.000 0.800 457 A CB -0.275 18.789 19.000 0.107 0.000 1.045 457 A HN -0.098 8.052 8.150 0.000 0.000 0.489 458 P HA 0.018 4.438 4.420 0.000 0.000 0.264 458 P C 0.608 177.868 177.300 -0.067 0.000 1.193 458 P CA 0.066 63.168 63.100 0.003 0.000 0.763 458 P CB 0.535 32.228 31.700 -0.012 0.000 0.810 459 Q N 4.362 123.941 119.800 -0.370 0.000 2.152 459 Q HA -0.268 4.063 4.340 -0.015 0.000 0.206 459 Q C 1.883 177.767 176.000 -0.193 0.000 0.985 459 Q CA 1.758 57.197 55.803 -0.606 0.000 0.863 459 Q CB -0.085 27.982 28.738 -1.118 0.000 0.904 459 Q HN 0.385 8.655 8.270 0.000 0.000 0.422 460 R N -0.667 119.747 120.500 -0.143 0.000 2.237 460 R HA -0.138 4.193 4.340 -0.015 0.000 0.219 460 R C 1.617 177.908 176.300 -0.016 0.000 1.080 460 R CA 1.628 57.691 56.100 -0.060 0.000 0.995 460 R CB -0.085 30.182 30.300 -0.055 0.000 0.875 460 R HN 0.386 8.656 8.270 0.000 0.000 0.462 461 Q N -0.361 119.426 119.800 -0.022 0.000 2.394 461 Q HA 0.124 4.456 4.340 -0.015 0.000 0.218 461 Q C 0.142 176.097 176.000 -0.074 0.000 0.907 461 Q CA 0.382 56.166 55.803 -0.031 0.000 0.919 461 Q CB 1.054 29.775 28.738 -0.030 0.000 1.051 461 Q HN 0.266 8.536 8.270 0.000 0.000 0.538 462 C N 2.862 122.164 119.300 0.004 0.000 2.647 462 C HA 0.420 4.871 4.460 -0.015 0.000 0.273 462 C C 0.686 175.833 174.990 0.262 0.000 1.088 462 C CA -0.652 58.382 59.018 0.027 0.000 1.529 462 C CB -0.816 26.957 27.740 0.055 0.000 1.810 462 C HN 0.460 8.690 8.230 0.000 0.000 0.422 463 T N 1.238 116.042 114.554 0.416 0.000 2.754 463 T HA 0.260 4.601 4.350 -0.015 0.000 0.286 463 T C 1.231 176.116 174.700 0.308 0.000 0.997 463 T CA -0.058 62.240 62.100 0.329 0.000 0.982 463 T CB 0.725 69.736 68.868 0.238 0.000 1.027 463 T HN 0.619 8.859 8.240 0.000 0.000 0.529 464 E N -0.168 120.167 120.200 0.225 0.000 2.085 464 E HA -0.108 4.233 4.350 -0.015 0.000 0.194 464 E C 2.134 178.796 176.600 0.103 0.000 0.994 464 E CA 0.876 57.374 56.400 0.163 0.000 0.801 464 E CB -0.615 29.153 29.700 0.113 0.000 0.743 464 E HN 0.491 8.851 8.360 0.000 0.000 0.453 465 V N 0.820 120.761 119.914 0.045 0.000 2.515 465 V HA -0.248 3.863 4.120 -0.015 0.000 0.250 465 V C 1.802 177.896 176.094 -0.001 0.000 1.058 465 V CA 1.924 64.214 62.300 -0.017 0.000 1.064 465 V CB -0.353 31.414 31.823 -0.093 0.000 0.675 465 V HN 0.279 8.469 8.190 0.000 0.000 0.461 466 H N -0.515 118.608 119.070 0.089 0.000 2.357 466 H HA -0.075 4.494 4.556 0.022 0.000 0.301 466 H C 2.197 177.609 175.328 0.139 0.000 1.082 466 H CA 2.169 58.277 56.048 0.100 0.000 1.342 466 H CB -0.098 29.711 29.762 0.078 0.000 1.389 466 H HN 0.349 8.629 8.280 0.000 0.000 0.511 467 L N 0.293 121.667 121.223 0.251 0.000 2.017 467 L HA -0.184 4.147 4.340 -0.015 0.000 0.208 467 L C 2.415 179.434 176.870 0.249 0.000 1.073 467 L CA 1.144 56.117 54.840 0.221 0.000 0.745 467 L CB -0.275 41.847 42.059 0.106 0.000 0.894 467 L HN 0.202 8.432 8.230 0.000 0.000 0.432 468 K N -0.441 120.053 120.400 0.157 0.000 2.097 468 K HA -0.128 4.184 4.320 -0.015 0.000 0.205 468 K C 2.406 179.081 176.600 0.125 0.000 1.050 468 K CA 1.424 57.781 56.287 0.118 0.000 0.938 468 K CB -0.175 32.363 32.500 0.063 0.000 0.718 468 K HN 0.195 8.445 8.250 0.000 0.000 0.442 469 S N 0.660 116.441 115.700 0.136 0.000 2.355 469 S HA -0.154 4.307 4.470 -0.015 0.000 0.222 469 S C 1.917 176.613 174.600 0.160 0.000 1.031 469 S CA 1.008 59.281 58.200 0.123 0.000 0.993 469 S CB -0.401 62.865 63.200 0.111 0.000 0.859 469 S HN 0.334 8.644 8.310 0.000 0.000 0.453 470 F N 2.338 122.344 119.950 0.092 0.000 2.126 470 F HA -0.100 4.412 4.527 -0.025 0.000 0.299 470 F C 2.280 178.138 175.800 0.096 0.000 1.096 470 F CA 2.253 60.309 58.000 0.093 0.000 1.255 470 F CB -1.097 37.968 39.000 0.108 0.000 0.997 470 F HN 0.202 8.502 8.300 0.000 0.000 0.479 471 T N -0.174 114.393 114.554 0.023 0.000 2.777 471 T HA -0.206 4.135 4.350 -0.015 0.000 0.266 471 T C 1.653 176.314 174.700 -0.065 0.000 1.040 471 T CA 1.567 63.650 62.100 -0.028 0.000 1.141 471 T CB -0.352 68.662 68.868 0.243 0.000 0.868 471 T HN 0.342 8.582 8.240 0.000 0.000 0.444 472 E N 1.366 121.563 120.200 -0.005 0.000 2.051 472 E HA -0.158 4.183 4.350 -0.015 0.000 0.192 472 E C 2.329 178.894 176.600 -0.057 0.000 0.991 472 E CA 1.369 57.763 56.400 -0.011 0.000 0.799 472 E CB -0.265 29.445 29.700 0.017 0.000 0.748 472 E HN 0.365 8.725 8.360 0.000 0.000 0.449 473 Q N -0.306 119.446 119.800 -0.080 0.000 2.124 473 Q HA -0.129 4.202 4.340 -0.015 0.000 0.202 473 Q C 2.292 178.198 176.000 -0.158 0.000 0.977 473 Q CA 1.135 56.885 55.803 -0.089 0.000 0.850 473 Q CB -0.377 28.331 28.738 -0.049 0.000 0.901 473 Q HN 0.333 8.603 8.270 0.000 0.000 0.429 474 L N 1.037 122.082 121.223 -0.297 0.000 2.109 474 L HA -0.100 4.231 4.340 -0.015 0.000 0.207 474 L C 2.530 179.267 176.870 -0.222 0.000 1.086 474 L CA 1.589 56.224 54.840 -0.342 0.000 0.760 474 L CB -0.456 41.234 42.059 -0.615 0.000 0.910 474 L HN 0.048 8.278 8.230 0.000 0.000 0.437 475 R N -0.296 120.105 120.500 -0.165 0.000 2.083 475 R HA -0.197 4.134 4.340 -0.015 0.000 0.237 475 R C 2.275 178.532 176.300 -0.072 0.000 1.137 475 R CA 1.897 57.939 56.100 -0.096 0.000 0.951 475 R CB -0.140 30.143 30.300 -0.027 0.000 0.851 475 R HN 0.369 8.639 8.270 0.000 0.000 0.434 476 K N 0.260 120.622 120.400 -0.063 0.000 2.025 476 K HA -0.133 4.178 4.320 -0.015 0.000 0.207 476 K C 2.189 178.761 176.600 -0.047 0.000 1.049 476 K CA 1.567 57.827 56.287 -0.044 0.000 0.933 476 K CB -0.248 32.232 32.500 -0.034 0.000 0.714 476 K HN 0.283 8.533 8.250 0.000 0.000 0.438 477 I N 1.298 121.832 120.570 -0.061 0.000 2.286 477 I HA -0.276 3.885 4.170 -0.015 0.000 0.245 477 I C 2.388 178.479 176.117 -0.044 0.000 1.104 477 I CA 1.335 62.605 61.300 -0.051 0.000 1.397 477 I CB -0.101 37.869 38.000 -0.050 0.000 1.072 477 I HN 0.179 8.389 8.210 0.000 0.000 0.417 478 S N 1.011 116.674 115.700 -0.061 0.000 2.368 478 S HA -0.295 4.166 4.470 -0.015 0.000 0.225 478 S C 2.258 176.850 174.600 -0.013 0.000 1.030 478 S CA 1.333 59.509 58.200 -0.041 0.000 0.999 478 S CB -0.749 62.391 63.200 -0.100 0.000 0.844 478 S HN 0.527 8.837 8.310 0.000 0.000 0.459 479 R N 1.491 121.974 120.500 -0.029 0.000 2.083 479 R HA -0.163 4.169 4.340 -0.015 0.000 0.237 479 R C 1.486 177.781 176.300 -0.008 0.000 1.137 479 R CA 2.138 58.230 56.100 -0.013 0.000 0.951 479 R CB -0.714 29.575 30.300 -0.017 0.000 0.851 479 R HN 0.383 8.653 8.270 0.000 0.000 0.434 480 D N 0.313 120.700 120.400 -0.022 0.000 2.144 480 D HA -0.118 4.513 4.640 -0.015 0.000 0.199 480 D C 1.604 177.874 176.300 -0.050 0.000 0.984 480 D CA 1.508 55.488 54.000 -0.033 0.000 0.834 480 D CB -0.211 40.565 40.800 -0.040 0.000 0.955 480 D HN 0.428 8.798 8.370 0.000 0.000 0.465 481 A N -0.196 122.598 122.820 -0.043 0.000 2.168 481 A HA 0.324 4.635 4.320 -0.015 0.000 0.215 481 A C 1.757 179.344 177.584 0.004 0.000 1.152 481 A CA 1.263 53.244 52.037 -0.094 0.000 0.716 481 A CB -0.312 18.675 19.000 -0.021 0.000 0.794 481 A HN 0.284 8.434 8.150 0.000 0.000 0.465 482 G N -0.788 108.060 108.800 0.081 0.000 2.149 482 G HA2 -0.215 3.736 3.960 -0.015 0.000 0.235 482 G HA3 -0.215 3.736 3.960 -0.015 0.000 0.235 482 G C 0.182 175.214 174.900 0.219 0.000 1.018 482 G CA 0.366 45.552 45.100 0.144 0.000 0.728 482 G HN 1.249 9.539 8.290 0.000 0.000 0.508 483 M N -1.393 118.311 119.600 0.173 0.000 3.053 483 M HA 0.407 4.878 4.480 -0.015 0.000 0.293 483 M C -2.871 173.430 176.300 0.002 0.000 1.470 483 M CA -1.932 53.414 55.300 0.077 0.000 0.582 483 M CB 1.501 34.141 32.600 0.067 0.000 1.435 483 M HN -0.045 8.245 8.290 0.000 0.000 0.451 484 P HA 0.181 4.601 4.420 0.000 0.000 0.267 484 P C -0.712 176.540 177.300 -0.081 0.000 1.209 484 P CA 0.547 63.627 63.100 -0.034 0.000 0.763 484 P CB 0.876 32.570 31.700 -0.009 0.000 0.816 485 I N 3.537 124.022 120.570 -0.143 0.000 2.321 485 I HA 0.161 4.323 4.170 -0.015 0.000 0.291 485 I C 1.299 177.360 176.117 -0.093 0.000 0.998 485 I CA -0.825 60.322 61.300 -0.257 0.000 1.227 485 I CB 1.128 38.805 38.000 -0.538 0.000 1.368 485 I HN 0.386 8.596 8.210 0.000 0.000 0.466 486 Q N 4.983 124.826 119.800 0.072 0.000 2.395 486 Q HA 0.156 4.487 4.340 -0.015 0.000 0.271 486 Q C 1.100 177.310 176.000 0.350 0.000 1.026 486 Q CA 0.113 56.036 55.803 0.201 0.000 0.900 486 Q CB 1.076 29.941 28.738 0.212 0.000 1.266 486 Q HN 0.848 9.118 8.270 0.000 0.000 0.430 487 G N 1.822 110.747 108.800 0.208 0.000 2.448 487 G HA2 -0.259 3.692 3.960 -0.015 0.000 0.219 487 G HA3 -0.259 3.692 3.960 -0.015 0.000 0.219 487 G C 0.393 175.419 174.900 0.210 0.000 1.127 487 G CA 0.669 45.889 45.100 0.200 0.000 0.766 487 G HN 0.653 8.943 8.290 0.000 0.000 0.552 488 Q N 1.324 121.206 119.800 0.137 0.000 2.400 488 Q HA 0.387 4.718 4.340 -0.015 0.000 0.255 488 Q C -2.537 173.309 176.000 -0.256 0.000 1.008 488 Q CA -2.892 52.891 55.803 -0.033 0.000 0.841 488 Q CB 2.094 30.815 28.738 -0.028 0.000 1.220 488 Q HN 0.082 8.352 8.270 0.000 0.000 0.474 489 P HA 0.018 4.438 4.420 0.000 0.000 0.275 489 P C 0.543 177.489 177.300 -0.590 0.000 1.228 489 P CA -0.233 62.182 63.100 -1.142 0.000 0.786 489 P CB 1.023 31.881 31.700 -1.404 0.000 0.927 490 C N 1.164 120.133 119.300 -0.551 0.000 2.472 490 C HA 0.331 4.783 4.460 -0.015 0.000 0.278 490 C C 0.526 175.280 174.990 -0.395 0.000 1.447 490 C CA -0.258 58.511 59.018 -0.416 0.000 1.773 490 C CB -2.037 25.397 27.740 -0.510 0.000 1.793 490 C HN 0.549 8.779 8.230 0.000 0.000 0.544 491 F N -0.682 118.933 119.950 -0.558 0.000 2.654 491 F HA 0.497 5.017 4.527 -0.012 0.000 0.314 491 F C -1.435 174.171 175.800 -0.323 0.000 1.116 491 F CA -0.757 57.009 58.000 -0.391 0.000 1.017 491 F CB 0.712 39.422 39.000 -0.483 0.000 1.285 491 F HN 0.101 8.401 8.300 0.000 0.000 0.448 492 C N 7.258 126.167 119.300 -0.651 0.000 2.679 492 C HA 0.689 5.140 4.460 -0.015 0.000 0.354 492 C C -1.668 172.925 174.990 -0.662 0.000 1.067 492 C CA -0.373 58.352 59.018 -0.488 0.000 1.317 492 C CB 0.397 27.937 27.740 -0.334 0.000 1.843 492 C HN 0.924 9.154 8.230 0.000 0.000 0.459 493 K N 3.961 124.000 120.400 -0.601 0.000 2.477 493 K HA 0.484 4.795 4.320 -0.015 0.000 0.255 493 K C -1.629 174.748 176.600 -0.371 0.000 0.952 493 K CA -0.559 55.449 56.287 -0.464 0.000 0.826 493 K CB 2.165 34.385 32.500 -0.468 0.000 1.331 493 K HN 0.563 8.813 8.250 0.000 0.000 0.437 494 Y N 0.478 120.679 120.300 -0.164 0.000 2.301 494 Y HA 0.492 5.029 4.550 -0.021 0.000 0.325 494 Y C 0.376 176.154 175.900 -0.204 0.000 1.203 494 Y CA -0.079 57.921 58.100 -0.168 0.000 1.255 494 Y CB 1.624 40.021 38.460 -0.106 0.000 1.232 494 Y HN 0.655 8.935 8.280 0.000 0.000 0.501 495 A N 2.424 125.136 122.820 -0.181 0.000 2.566 495 A HA 0.700 5.011 4.320 -0.015 0.000 0.292 495 A C -1.558 176.012 177.584 -0.023 0.000 1.112 495 A CA -0.851 51.066 52.037 -0.201 0.000 0.707 495 A CB 2.140 20.839 19.000 -0.501 0.000 1.302 495 A HN 0.671 8.821 8.150 0.000 0.000 0.409 496 Q N 0.251 120.130 119.800 0.132 0.000 2.323 496 Q HA 0.528 4.859 4.340 -0.015 0.000 0.271 496 Q C -0.212 175.928 176.000 0.233 0.000 1.048 496 Q CA 0.229 56.154 55.803 0.203 0.000 0.792 496 Q CB 1.962 30.764 28.738 0.106 0.000 1.280 496 Q HN 2.536 10.806 8.270 0.000 0.000 0.441 497 G N 1.407 110.351 108.800 0.240 0.000 2.722 497 G HA2 -0.134 3.817 3.960 -0.015 0.000 0.686 497 G HA3 -0.134 3.817 3.960 -0.015 0.000 0.686 497 G C 0.466 175.407 174.900 0.069 0.000 1.282 497 G CA -0.223 44.949 45.100 0.119 0.000 0.817 497 G HN 0.905 9.195 8.290 0.000 0.000 0.605 498 A N 0.610 123.406 122.820 -0.039 0.000 1.986 498 A HA -0.037 4.274 4.320 -0.015 0.000 0.220 498 A C 2.022 179.562 177.584 -0.073 0.000 1.171 498 A CA 2.569 54.534 52.037 -0.120 0.000 0.640 498 A CB -0.333 18.602 19.000 -0.110 0.000 0.811 498 A HN 0.797 8.947 8.150 0.000 0.000 0.451 499 D N -0.485 119.906 120.400 -0.016 0.000 2.310 499 D HA -0.025 4.606 4.640 -0.015 0.000 0.212 499 D C 1.895 178.206 176.300 0.019 0.000 0.965 499 D CA 1.126 55.122 54.000 -0.006 0.000 0.879 499 D CB -0.108 40.696 40.800 0.006 0.000 0.921 499 D HN 0.367 8.737 8.370 0.000 0.000 0.510 500 S N -0.702 115.044 115.700 0.077 0.000 2.496 500 S HA -0.013 4.448 4.470 -0.015 0.000 0.224 500 S C 2.118 176.793 174.600 0.125 0.000 0.996 500 S CA -0.079 58.199 58.200 0.130 0.000 0.927 500 S CB 0.351 63.681 63.200 0.216 0.000 0.774 500 S HN 0.085 8.395 8.310 0.000 0.000 0.524 501 V N 1.827 121.751 119.914 0.017 0.000 2.237 501 V HA -0.214 3.897 4.120 -0.015 0.000 0.245 501 V C 2.444 178.348 176.094 -0.317 0.000 1.046 501 V CA 2.122 64.276 62.300 -0.243 0.000 1.007 501 V CB -0.558 30.953 31.823 -0.521 0.000 0.638 501 V HN 0.522 8.712 8.190 0.000 0.000 0.445 502 E N 0.220 120.308 120.200 -0.187 0.000 2.058 502 E HA -0.211 4.130 4.350 -0.015 0.000 0.194 502 E C -0.182 176.436 176.600 0.030 0.000 0.997 502 E CA 1.855 58.204 56.400 -0.084 0.000 0.801 502 E CB -0.819 28.852 29.700 -0.048 0.000 0.746 502 E HN 0.495 8.855 8.360 0.000 0.000 0.450 503 P HA -0.164 4.256 4.420 0.000 0.000 0.216 503 P C 1.585 178.976 177.300 0.151 0.000 1.153 503 P CA 1.357 64.508 63.100 0.086 0.000 0.848 503 P CB -0.200 31.539 31.700 0.065 0.000 0.787 504 M N -1.858 117.847 119.600 0.174 0.000 2.086 504 M HA -0.181 4.290 4.480 -0.015 0.000 0.261 504 M C 1.648 178.165 176.300 0.361 0.000 1.067 504 M CA 2.087 57.547 55.300 0.267 0.000 1.116 504 M CB -0.490 32.296 32.600 0.309 0.000 1.348 504 M HN -0.217 8.073 8.290 0.000 0.000 0.407 505 F N 0.821 120.805 119.950 0.057 0.000 2.134 505 F HA -0.097 4.421 4.527 -0.016 0.000 0.299 505 F C 2.519 178.321 175.800 0.003 0.000 1.097 505 F CA 1.244 59.252 58.000 0.013 0.000 1.264 505 F CB -1.136 37.878 39.000 0.023 0.000 1.001 505 F HN 0.200 8.500 8.300 0.000 0.000 0.479 506 R N -0.845 119.787 120.500 0.220 0.000 2.083 506 R HA -0.228 4.103 4.340 -0.015 0.000 0.237 506 R C 2.093 178.445 176.300 0.086 0.000 1.137 506 R CA 1.789 57.960 56.100 0.120 0.000 0.951 506 R CB -0.999 29.362 30.300 0.102 0.000 0.851 506 R HN 0.337 8.607 8.270 0.000 0.000 0.434 507 H N 1.129 120.225 119.070 0.043 0.000 2.319 507 H HA -0.101 4.446 4.556 -0.016 0.000 0.297 507 H C 1.973 177.283 175.328 -0.030 0.000 1.097 507 H CA 1.863 57.918 56.048 0.011 0.000 1.285 507 H CB -0.299 29.486 29.762 0.038 0.000 1.368 507 H HN 0.058 8.338 8.280 0.000 0.000 0.495 508 L N 0.100 121.226 121.223 -0.161 0.000 2.012 508 L HA -0.218 4.113 4.340 -0.015 0.000 0.210 508 L C 2.730 179.523 176.870 -0.129 0.000 1.073 508 L CA 2.082 56.798 54.840 -0.207 0.000 0.748 508 L CB -0.506 41.384 42.059 -0.282 0.000 0.891 508 L HN 0.325 8.555 8.230 0.000 0.000 0.431 509 K N 0.039 120.380 120.400 -0.100 0.000 2.097 509 K HA -0.158 4.153 4.320 -0.015 0.000 0.206 509 K C 1.710 178.252 176.600 -0.096 0.000 1.049 509 K CA 1.404 57.648 56.287 -0.072 0.000 0.933 509 K CB 0.069 32.547 32.500 -0.036 0.000 0.717 509 K HN 0.244 8.494 8.250 0.000 0.000 0.442 510 N N -0.443 118.178 118.700 -0.132 0.000 2.494 510 N HA -0.040 4.691 4.740 -0.015 0.000 0.182 510 N C 0.746 176.115 175.510 -0.235 0.000 1.076 510 N CA 1.033 53.997 53.050 -0.143 0.000 0.908 510 N CB 0.404 38.832 38.487 -0.099 0.000 0.967 510 N HN 0.206 8.586 8.380 0.000 0.000 0.449 511 T N -1.488 112.839 114.554 -0.379 0.000 3.019 511 T HA 0.161 4.502 4.350 -0.015 0.000 0.247 511 T C -0.264 174.025 174.700 -0.684 0.000 0.992 511 T CA 0.163 61.893 62.100 -0.617 0.000 1.036 511 T CB 0.237 68.489 68.868 -1.027 0.000 1.063 511 T HN 0.036 8.276 8.240 0.000 0.000 0.476 512 Y N 2.291 122.493 120.300 -0.163 0.000 2.587 512 Y HA 0.695 5.237 4.550 -0.013 0.000 0.328 512 Y C 0.415 176.266 175.900 -0.082 0.000 0.980 512 Y CA -1.674 56.362 58.100 -0.106 0.000 1.272 512 Y CB 0.145 38.538 38.460 -0.111 0.000 1.094 512 Y HN 0.125 8.405 8.280 0.000 0.000 0.503 513 A N 1.827 124.661 122.820 0.024 0.000 2.511 513 A HA 0.431 4.743 4.320 -0.015 0.000 0.242 513 A C 1.449 179.057 177.584 0.040 0.000 1.069 513 A CA 0.745 52.790 52.037 0.014 0.000 0.763 513 A CB -0.548 18.450 19.000 -0.004 0.000 1.001 513 A HN 1.492 9.642 8.150 0.000 0.000 0.498 514 G N 0.530 109.344 108.800 0.024 0.000 2.159 514 G HA2 -0.128 3.823 3.960 -0.015 0.000 0.256 514 G HA3 -0.128 3.823 3.960 -0.015 0.000 0.256 514 G C 0.192 175.110 174.900 0.031 0.000 0.977 514 G CA 0.258 45.373 45.100 0.025 0.000 0.652 514 G HN 1.721 10.011 8.290 0.000 0.000 0.531 515 L N 0.617 121.859 121.223 0.032 0.000 2.601 515 L HA 0.323 4.655 4.340 -0.015 0.000 0.277 515 L C 1.353 178.227 176.870 0.006 0.000 1.219 515 L CA 1.439 56.289 54.840 0.016 0.000 0.915 515 L CB 0.504 42.558 42.059 -0.010 0.000 1.160 515 L HN 0.415 8.645 8.230 0.000 0.000 0.494 516 Q N 4.635 124.453 119.800 0.030 0.000 2.402 516 Q HA 0.383 4.714 4.340 -0.015 0.000 0.231 516 Q C -0.503 175.503 176.000 0.010 0.000 0.888 516 Q CA 0.136 55.950 55.803 0.018 0.000 0.938 516 Q CB 0.839 29.596 28.738 0.031 0.000 1.086 516 Q HN 0.666 8.936 8.270 0.000 0.000 0.543 517 L N 0.461 121.707 121.223 0.039 0.000 2.592 517 L HA 0.377 4.709 4.340 -0.015 0.000 0.258 517 L C -1.830 175.078 176.870 0.063 0.000 0.926 517 L CA -0.737 54.126 54.840 0.039 0.000 0.885 517 L CB 2.288 44.377 42.059 0.049 0.000 1.380 517 L HN -0.239 7.991 8.230 0.000 0.000 0.415 518 V N 4.499 124.405 119.914 -0.013 0.000 2.357 518 V HA 0.343 4.454 4.120 -0.015 0.000 0.284 518 V C 0.018 176.179 176.094 0.112 0.000 1.018 518 V CA -0.626 61.669 62.300 -0.009 0.000 0.841 518 V CB 1.676 33.329 31.823 -0.283 0.000 0.991 518 V HN 0.434 8.624 8.190 0.000 0.000 0.437 519 V N 6.160 126.220 119.914 0.243 0.000 2.455 519 V HA 0.283 4.394 4.120 -0.015 0.000 0.273 519 V C 0.111 176.360 176.094 0.258 0.000 1.045 519 V CA -0.192 62.270 62.300 0.269 0.000 0.976 519 V CB 1.514 33.575 31.823 0.396 0.000 0.993 519 V HN 0.620 8.810 8.190 0.000 0.000 0.475 520 V N 6.553 126.616 119.914 0.248 0.000 2.384 520 V HA 0.435 4.547 4.120 -0.015 0.000 0.287 520 V C -0.068 176.173 176.094 0.245 0.000 1.020 520 V CA -0.599 61.888 62.300 0.312 0.000 0.850 520 V CB 1.675 33.718 31.823 0.366 0.000 0.987 520 V HN 0.580 8.770 8.190 0.000 0.000 0.436 521 I N 6.294 126.999 120.570 0.225 0.000 2.325 521 I HA 0.409 4.570 4.170 -0.015 0.000 0.291 521 I C -0.114 176.124 176.117 0.200 0.000 1.019 521 I CA -0.197 61.176 61.300 0.123 0.000 1.302 521 I CB 1.040 39.052 38.000 0.021 0.000 1.401 521 I HN 0.388 8.598 8.210 0.000 0.000 0.485 522 L N 8.265 129.568 121.223 0.134 0.000 2.322 522 L HA 0.438 4.769 4.340 -0.015 0.000 0.281 522 L C -2.212 174.703 176.870 0.076 0.000 1.014 522 L CA -1.678 53.239 54.840 0.129 0.000 0.815 522 L CB 2.147 44.270 42.059 0.108 0.000 1.247 522 L HN 0.346 8.576 8.230 0.000 0.000 0.421 523 P HA 0.188 4.608 4.420 0.000 0.000 0.251 523 P C 0.452 177.767 177.300 0.025 0.000 1.718 523 P CA 0.273 63.401 63.100 0.046 0.000 1.119 523 P CB 0.767 32.503 31.700 0.060 0.000 1.762 524 G N 3.922 112.726 108.800 0.008 0.000 2.601 524 G HA2 -0.235 3.716 3.960 -0.015 0.000 0.252 524 G HA3 -0.235 3.716 3.960 -0.015 0.000 0.252 524 G C -0.647 174.245 174.900 -0.013 0.000 1.294 524 G CA -0.661 44.434 45.100 -0.007 0.000 0.912 524 G HN 0.475 8.765 8.290 0.000 0.000 0.574 525 K N 0.927 121.314 120.400 -0.023 0.000 2.379 525 K HA 0.557 4.868 4.320 -0.015 0.000 0.284 525 K C 0.364 176.957 176.600 -0.012 0.000 1.044 525 K CA 0.746 57.014 56.287 -0.032 0.000 0.974 525 K CB 0.765 33.244 32.500 -0.034 0.000 0.962 525 K HN 0.970 9.220 8.250 0.000 0.000 0.474 526 T N 2.262 116.813 114.554 -0.004 0.000 3.012 526 T HA 0.323 4.664 4.350 -0.015 0.000 0.330 526 T C -2.300 172.407 174.700 0.011 0.000 1.321 526 T CA -1.356 60.746 62.100 0.004 0.000 1.067 526 T CB 1.274 70.146 68.868 0.006 0.000 1.235 526 T HN 0.141 8.381 8.240 0.000 0.000 0.479 527 P HA 0.028 4.448 4.420 0.000 0.000 0.228 527 P C 1.556 178.824 177.300 -0.053 0.000 1.151 527 P CA 0.329 63.422 63.100 -0.012 0.000 0.770 527 P CB 0.084 31.771 31.700 -0.022 0.000 0.786 528 V N -1.137 118.719 119.914 -0.096 0.000 2.407 528 V HA -0.275 3.836 4.120 -0.015 0.000 0.248 528 V C 2.210 178.181 176.094 -0.206 0.000 1.055 528 V CA 1.682 63.831 62.300 -0.252 0.000 1.049 528 V CB -1.208 30.370 31.823 -0.408 0.000 0.662 528 V HN 0.114 8.304 8.190 0.000 0.000 0.455 529 Y N 1.410 121.609 120.300 -0.168 0.000 2.114 529 Y HA -0.246 4.295 4.550 -0.016 0.000 0.284 529 Y C 2.421 178.269 175.900 -0.086 0.000 1.143 529 Y CA 1.844 59.880 58.100 -0.107 0.000 1.135 529 Y CB -0.565 37.861 38.460 -0.057 0.000 0.980 529 Y HN 0.151 8.431 8.280 0.000 0.000 0.499 530 A N -0.023 122.822 122.820 0.041 0.000 1.908 530 A HA -0.276 4.035 4.320 -0.015 0.000 0.218 530 A C 2.085 179.579 177.584 -0.150 0.000 1.181 530 A CA 2.114 54.121 52.037 -0.050 0.000 0.627 530 A CB -0.886 18.130 19.000 0.027 0.000 0.818 530 A HN 0.599 8.749 8.150 0.000 0.000 0.445 531 E N -0.188 119.912 120.200 -0.167 0.000 2.072 531 E HA -0.099 4.242 4.350 -0.015 0.000 0.191 531 E C 1.817 178.263 176.600 -0.257 0.000 0.985 531 E CA 1.389 57.669 56.400 -0.198 0.000 0.801 531 E CB -0.416 29.154 29.700 -0.217 0.000 0.750 531 E HN 0.232 8.592 8.360 0.000 0.000 0.452 532 V N 1.174 120.896 119.914 -0.319 0.000 2.282 532 V HA -0.291 3.820 4.120 -0.015 0.000 0.249 532 V C 2.237 178.260 176.094 -0.118 0.000 1.057 532 V CA 2.124 64.279 62.300 -0.241 0.000 1.032 532 V CB -0.504 31.213 31.823 -0.177 0.000 0.645 532 V HN 0.218 8.408 8.190 0.000 0.000 0.447 533 K N -0.207 120.040 120.400 -0.254 0.000 2.103 533 K HA -0.092 4.219 4.320 -0.015 0.000 0.204 533 K C 2.161 178.704 176.600 -0.095 0.000 1.052 533 K CA 1.109 57.279 56.287 -0.196 0.000 0.945 533 K CB -0.527 31.779 32.500 -0.322 0.000 0.722 533 K HN 0.413 8.663 8.250 0.000 0.000 0.443 534 R N 0.921 121.360 120.500 -0.100 0.000 2.083 534 R HA -0.106 4.225 4.340 -0.015 0.000 0.237 534 R C 2.068 178.351 176.300 -0.029 0.000 1.137 534 R CA 1.485 57.550 56.100 -0.059 0.000 0.951 534 R CB -0.140 30.121 30.300 -0.065 0.000 0.851 534 R HN -0.064 8.206 8.270 0.000 0.000 0.434 535 V N 0.073 119.967 119.914 -0.033 0.000 2.323 535 V HA -0.096 4.015 4.120 -0.015 0.000 0.244 535 V C 2.394 178.563 176.094 0.125 0.000 1.041 535 V CA 1.991 64.308 62.300 0.028 0.000 1.025 535 V CB -0.759 31.044 31.823 -0.033 0.000 0.656 535 V HN 0.663 8.853 8.190 0.000 0.000 0.451 536 G N -0.371 108.535 108.800 0.177 0.000 2.404 536 G HA2 -0.193 3.758 3.960 -0.015 0.000 0.214 536 G HA3 -0.193 3.758 3.960 -0.015 0.000 0.214 536 G C 1.221 176.154 174.900 0.055 0.000 1.189 536 G CA 0.945 46.139 45.100 0.155 0.000 0.789 536 G HN 0.495 8.785 8.290 0.000 0.000 0.533 537 D N -0.397 120.018 120.400 0.025 0.000 2.213 537 D HA 0.037 4.668 4.640 -0.015 0.000 0.205 537 D C 2.340 178.642 176.300 0.005 0.000 0.961 537 D CA 1.060 55.063 54.000 0.005 0.000 0.853 537 D CB 0.070 40.865 40.800 -0.010 0.000 0.967 537 D HN 0.253 8.623 8.370 0.000 0.000 0.496 538 T N -0.683 113.875 114.554 0.006 0.000 2.978 538 T HA 0.123 4.465 4.350 -0.015 0.000 0.248 538 T C 1.920 176.625 174.700 0.008 0.000 1.018 538 T CA 0.051 62.153 62.100 0.003 0.000 1.026 538 T CB 0.955 69.820 68.868 -0.004 0.000 1.032 538 T HN -0.083 8.157 8.240 0.000 0.000 0.485 539 V N 0.632 120.558 119.914 0.019 0.000 2.743 539 V HA 0.316 4.427 4.120 -0.015 0.000 0.237 539 V C 1.730 177.841 176.094 0.029 0.000 1.113 539 V CA 0.692 63.006 62.300 0.022 0.000 1.141 539 V CB -0.009 31.829 31.823 0.024 0.000 0.873 539 V HN 0.305 8.495 8.190 0.000 0.000 0.486 540 L N 0.329 121.579 121.223 0.045 0.000 2.731 540 L HA 0.461 4.792 4.340 -0.015 0.000 0.240 540 L C 1.375 178.256 176.870 0.019 0.000 1.120 540 L CA 0.668 55.532 54.840 0.040 0.000 0.913 540 L CB 0.136 42.237 42.059 0.071 0.000 1.213 540 L HN 0.538 8.768 8.230 0.000 0.000 0.515 541 G N 1.804 110.614 108.800 0.016 0.000 2.350 541 G HA2 -0.296 3.655 3.960 -0.015 0.000 0.298 541 G HA3 -0.296 3.655 3.960 -0.015 0.000 0.298 541 G C -0.134 174.759 174.900 -0.011 0.000 1.037 541 G CA 0.203 45.304 45.100 0.001 0.000 1.074 541 G HN 0.268 8.558 8.290 0.000 0.000 0.511 542 M N 0.526 120.119 119.600 -0.012 0.000 2.181 542 M HA 0.607 5.078 4.480 -0.015 0.000 0.323 542 M C 0.522 176.790 176.300 -0.052 0.000 1.004 542 M CA -0.493 54.775 55.300 -0.054 0.000 0.941 542 M CB 2.149 34.681 32.600 -0.114 0.000 1.579 542 M HN 0.527 8.817 8.290 0.000 0.000 0.427 543 A N 2.558 125.346 122.820 -0.053 0.000 2.488 543 A HA 0.534 4.845 4.320 -0.015 0.000 0.249 543 A C 0.218 177.775 177.584 -0.045 0.000 1.083 543 A CA -0.063 51.952 52.037 -0.037 0.000 0.768 543 A CB -0.169 18.812 19.000 -0.031 0.000 1.017 543 A HN 0.805 8.955 8.150 0.000 0.000 0.496 544 T N 0.346 114.893 114.554 -0.012 0.000 2.900 544 T HA 0.627 4.968 4.350 -0.015 0.000 0.295 544 T C -0.801 173.929 174.700 0.050 0.000 1.044 544 T CA -0.744 61.365 62.100 0.016 0.000 0.995 544 T CB 1.750 70.655 68.868 0.062 0.000 1.072 544 T HN 0.625 8.865 8.240 0.000 0.000 0.473 545 Q N 1.340 121.190 119.800 0.083 0.000 2.309 545 Q HA 0.547 4.878 4.340 -0.015 0.000 0.270 545 Q C -1.218 174.872 176.000 0.149 0.000 1.023 545 Q CA -0.478 55.388 55.803 0.105 0.000 0.758 545 Q CB 0.853 29.640 28.738 0.083 0.000 1.247 545 Q HN 0.998 9.268 8.270 0.000 0.000 0.455 546 C N 2.074 121.480 119.300 0.176 0.000 2.443 546 C HA 0.879 5.330 4.460 -0.015 0.000 0.369 546 C C -0.134 174.950 174.990 0.156 0.000 1.241 546 C CA -0.651 58.488 59.018 0.202 0.000 2.413 546 C CB 0.918 28.844 27.740 0.310 0.000 2.451 546 C HN 0.724 8.954 8.230 0.000 0.000 0.595 547 V N 2.109 122.095 119.914 0.120 0.000 3.048 547 V HA 0.368 4.479 4.120 -0.015 0.000 0.303 547 V C -1.140 174.965 176.094 0.018 0.000 1.214 547 V CA -0.368 61.969 62.300 0.061 0.000 0.984 547 V CB 2.194 34.040 31.823 0.039 0.000 1.054 547 V HN 1.011 9.201 8.190 0.000 0.000 0.430 548 Q N 4.367 124.166 119.800 -0.002 0.000 2.314 548 Q HA 0.253 4.584 4.340 -0.015 0.000 0.258 548 Q C 1.093 177.060 176.000 -0.055 0.000 0.954 548 Q CA -0.007 55.787 55.803 -0.016 0.000 0.890 548 Q CB 1.493 30.222 28.738 -0.014 0.000 1.210 548 Q HN 0.884 9.154 8.270 0.000 0.000 0.410 549 M N 3.648 123.221 119.600 -0.045 0.000 2.108 549 M HA -0.292 4.179 4.480 -0.015 0.000 0.257 549 M C 1.753 177.999 176.300 -0.091 0.000 1.071 549 M CA 2.066 57.322 55.300 -0.073 0.000 1.093 549 M CB -0.077 32.501 32.600 -0.037 0.000 1.345 549 M HN 0.608 8.898 8.290 0.000 0.000 0.403 550 K N -0.910 119.455 120.400 -0.058 0.000 2.147 550 K HA -0.134 4.177 4.320 -0.015 0.000 0.205 550 K C 1.052 177.633 176.600 -0.032 0.000 1.049 550 K CA 1.663 57.922 56.287 -0.047 0.000 0.936 550 K CB -0.642 31.843 32.500 -0.025 0.000 0.722 550 K HN 0.406 8.656 8.250 0.000 0.000 0.446 551 N N 0.778 119.460 118.700 -0.030 0.000 2.467 551 N HA -0.011 4.720 4.740 -0.015 0.000 0.184 551 N C 1.407 176.917 175.510 -0.001 0.000 1.106 551 N CA 0.500 53.556 53.050 0.011 0.000 0.892 551 N CB 0.511 39.020 38.487 0.036 0.000 0.969 551 N HN 0.088 8.468 8.380 0.000 0.000 0.454 552 V N 0.624 120.454 119.914 -0.139 0.000 2.795 552 V HA -0.028 4.083 4.120 -0.015 0.000 0.243 552 V C 2.103 178.195 176.094 -0.002 0.000 1.069 552 V CA 0.821 62.980 62.300 -0.234 0.000 1.089 552 V CB -0.193 31.337 31.823 -0.489 0.000 0.756 552 V HN 0.132 8.322 8.190 0.000 0.000 0.471 553 Q N -0.047 119.710 119.800 -0.072 0.000 2.084 553 Q HA -0.048 4.283 4.340 -0.015 0.000 0.202 553 Q C 1.154 177.234 176.000 0.132 0.000 0.978 553 Q CA 1.100 56.846 55.803 -0.094 0.000 0.844 553 Q CB 0.203 28.793 28.738 -0.247 0.000 0.898 553 Q HN 0.235 8.505 8.270 0.000 0.000 0.426 554 R N 1.112 121.664 120.500 0.087 0.000 2.500 554 R HA 0.191 4.523 4.340 -0.015 0.000 0.299 554 R C -1.029 175.336 176.300 0.109 0.000 1.038 554 R CA -0.045 56.119 56.100 0.107 0.000 0.903 554 R CB 1.515 31.860 30.300 0.074 0.000 1.177 554 R HN 0.188 8.458 8.270 0.000 0.000 0.455 555 T N -0.258 114.379 114.554 0.139 0.000 2.918 555 T HA 0.593 4.934 4.350 -0.015 0.000 0.283 555 T C 0.375 175.131 174.700 0.092 0.000 1.001 555 T CA -0.398 61.789 62.100 0.145 0.000 1.041 555 T CB 1.690 70.668 68.868 0.183 0.000 1.028 555 T HN 0.560 8.800 8.240 0.000 0.000 0.511 556 T N -1.058 113.545 114.554 0.080 0.000 2.903 556 T HA 0.549 4.890 4.350 -0.015 0.000 0.299 556 T C -2.412 172.314 174.700 0.044 0.000 1.093 556 T CA -1.901 60.231 62.100 0.053 0.000 1.002 556 T CB 1.593 70.487 68.868 0.043 0.000 1.127 556 T HN 0.265 8.505 8.240 0.000 0.000 0.488 557 P HA -0.135 4.285 4.420 0.000 0.000 0.216 557 P C 1.625 178.936 177.300 0.018 0.000 1.150 557 P CA 1.071 64.181 63.100 0.015 0.000 0.837 557 P CB 0.164 31.868 31.700 0.007 0.000 0.786 558 Q N -0.360 119.453 119.800 0.021 0.000 2.084 558 Q HA -0.155 4.177 4.340 -0.015 0.000 0.202 558 Q C 1.933 177.953 176.000 0.033 0.000 0.978 558 Q CA 2.600 58.416 55.803 0.022 0.000 0.844 558 Q CB -0.557 28.192 28.738 0.019 0.000 0.898 558 Q HN 0.292 8.562 8.270 0.000 0.000 0.426 559 T N -1.256 113.325 114.554 0.046 0.000 2.904 559 T HA -0.058 4.284 4.350 -0.015 0.000 0.267 559 T C 1.908 176.657 174.700 0.081 0.000 1.059 559 T CA 0.874 63.013 62.100 0.063 0.000 1.137 559 T CB -0.352 68.561 68.868 0.074 0.000 0.879 559 T HN 0.257 8.497 8.240 0.000 0.000 0.467 560 L N 1.327 122.594 121.223 0.073 0.000 2.046 560 L HA -0.062 4.269 4.340 -0.015 0.000 0.208 560 L C 3.213 180.100 176.870 0.028 0.000 1.077 560 L CA 1.421 56.291 54.840 0.051 0.000 0.747 560 L CB -0.681 41.383 42.059 0.009 0.000 0.896 560 L HN 0.380 8.610 8.230 0.000 0.000 0.432 561 S N 0.191 115.906 115.700 0.025 0.000 2.368 561 S HA -0.200 4.261 4.470 -0.015 0.000 0.225 561 S C 1.665 176.288 174.600 0.038 0.000 1.030 561 S CA 1.861 60.075 58.200 0.023 0.000 0.999 561 S CB -0.432 62.777 63.200 0.014 0.000 0.844 561 S HN 0.504 8.814 8.310 0.000 0.000 0.459 562 N N 0.650 119.375 118.700 0.042 0.000 2.094 562 N HA -0.153 4.578 4.740 -0.015 0.000 0.191 562 N C 1.699 177.242 175.510 0.054 0.000 1.023 562 N CA 1.498 54.576 53.050 0.046 0.000 0.857 562 N CB -0.306 38.209 38.487 0.047 0.000 1.013 562 N HN 0.277 8.657 8.380 0.000 0.000 0.426 563 L N 0.885 122.146 121.223 0.063 0.000 2.056 563 L HA -0.072 4.259 4.340 -0.015 0.000 0.207 563 L C 2.075 178.969 176.870 0.040 0.000 1.078 563 L CA 1.431 56.313 54.840 0.069 0.000 0.749 563 L CB -0.518 41.606 42.059 0.107 0.000 0.901 563 L HN 0.269 8.499 8.230 0.000 0.000 0.433 564 C N -0.816 118.500 119.300 0.027 0.000 2.425 564 C HA -0.151 4.301 4.460 -0.015 0.000 0.277 564 C C 2.744 177.767 174.990 0.054 0.000 1.280 564 C CA 0.761 59.794 59.018 0.025 0.000 1.744 564 C CB -1.037 26.728 27.740 0.041 0.000 1.989 564 C HN 0.532 8.762 8.230 0.000 0.000 0.491 565 L N 0.384 121.649 121.223 0.070 0.000 2.056 565 L HA -0.151 4.180 4.340 -0.015 0.000 0.207 565 L C 2.649 179.549 176.870 0.051 0.000 1.078 565 L CA 1.501 56.388 54.840 0.079 0.000 0.749 565 L CB -0.546 41.559 42.059 0.077 0.000 0.901 565 L HN 0.385 8.615 8.230 0.000 0.000 0.433 566 K N 0.222 120.650 120.400 0.046 0.000 2.057 566 K HA -0.153 4.158 4.320 -0.015 0.000 0.207 566 K C 2.038 178.654 176.600 0.026 0.000 1.049 566 K CA 1.336 57.648 56.287 0.042 0.000 0.931 566 K CB -0.208 32.324 32.500 0.053 0.000 0.714 566 K HN 0.238 8.488 8.250 0.000 0.000 0.440 567 I N 1.694 122.272 120.570 0.012 0.000 2.286 567 I HA -0.287 3.874 4.170 -0.015 0.000 0.248 567 I C 2.432 178.529 176.117 -0.035 0.000 1.115 567 I CA 0.883 62.172 61.300 -0.017 0.000 1.392 567 I CB -0.322 37.650 38.000 -0.047 0.000 1.065 567 I HN 0.289 8.499 8.210 0.000 0.000 0.418 568 N N 0.909 119.590 118.700 -0.031 0.000 2.188 568 N HA -0.130 4.601 4.740 -0.015 0.000 0.184 568 N C 1.922 177.435 175.510 0.005 0.000 1.018 568 N CA 1.238 54.248 53.050 -0.067 0.000 0.858 568 N CB 0.162 38.569 38.487 -0.133 0.000 0.989 568 N HN 0.128 8.508 8.380 0.000 0.000 0.426 569 V N 1.900 121.835 119.914 0.036 0.000 2.295 569 V HA -0.203 3.908 4.120 -0.015 0.000 0.246 569 V C 2.412 178.501 176.094 -0.008 0.000 1.049 569 V CA 1.581 63.914 62.300 0.056 0.000 1.024 569 V CB -0.390 31.465 31.823 0.052 0.000 0.648 569 V HN 0.323 8.513 8.190 0.000 0.000 0.447 570 K N -0.020 120.372 120.400 -0.014 0.000 2.002 570 K HA -0.081 4.230 4.320 -0.015 0.000 0.209 570 K C 1.739 178.303 176.600 -0.061 0.000 1.048 570 K CA 1.328 57.598 56.287 -0.028 0.000 0.930 570 K CB -0.258 32.234 32.500 -0.014 0.000 0.714 570 K HN 0.364 8.614 8.250 0.000 0.000 0.438 571 L N 0.196 121.373 121.223 -0.075 0.000 2.629 571 L HA 0.100 4.431 4.340 -0.015 0.000 0.230 571 L C 1.925 178.703 176.870 -0.153 0.000 1.151 571 L CA -0.101 54.681 54.840 -0.096 0.000 0.924 571 L CB -0.098 41.910 42.059 -0.085 0.000 1.137 571 L HN 0.293 8.523 8.230 0.000 0.000 0.457 572 G N 0.152 108.823 108.800 -0.215 0.000 2.417 572 G HA2 0.096 4.047 3.960 -0.015 0.000 0.212 572 G HA3 0.096 4.047 3.960 -0.015 0.000 0.212 572 G C 0.798 175.360 174.900 -0.564 0.000 1.187 572 G CA 0.575 45.395 45.100 -0.467 0.000 0.804 572 G HN 0.413 8.703 8.290 0.000 0.000 0.534 573 G N 0.000 108.556 108.800 -0.407 0.000 5.446 573 G HA2 0.000 3.951 3.960 -0.015 0.000 0.244 573 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 573 G CA 0.000 44.934 45.100 -0.277 0.000 0.502 573 G HN 0.000 8.290 8.290 0.000 0.000 0.925