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 1lql_1_C DATA FIRST_RESID 396 DATA SEQUENCE YFQGHMDKKY DITAVLNEDS SMTAISDQFQ ITLDARPKHT AKGFGPLAAL DATA SEQUENCE LSGLAAcELA TANLMAPAKM ITINKLLMNV TGSRSTNPTD GYFGLREINL DATA SEQUENCE HWEIHSPNSE TEIKEFIDFV SKRcPAHNTL QGVSQLKINV NVTLVH 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 396 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 396 Y C 0.000 175.797 175.900 -0.171 0.000 1.272 396 Y CA 0.000 58.034 58.100 -0.109 0.000 1.940 396 Y CB 0.000 38.365 38.460 -0.159 0.000 1.050 397 F N 4.282 124.373 119.950 0.236 0.000 2.404 397 F HA 0.530 5.057 4.527 -0.000 0.000 0.345 397 F C 0.114 175.950 175.800 0.060 0.000 1.110 397 F CA -0.307 57.771 58.000 0.130 0.000 1.130 397 F CB 1.083 40.182 39.000 0.165 0.000 1.129 397 F HN -0.043 8.257 8.300 -0.000 0.000 0.500 398 Q N 1.626 121.559 119.800 0.222 0.000 2.297 398 Q HA 0.467 4.806 4.340 -0.000 0.000 0.268 398 Q C 0.026 176.114 176.000 0.147 0.000 1.045 398 Q CA -0.875 55.011 55.803 0.137 0.000 0.861 398 Q CB 1.917 30.694 28.738 0.064 0.000 1.344 398 Q HN 0.808 9.078 8.270 -0.000 0.000 0.452 399 G N 0.619 109.484 108.800 0.109 0.000 2.380 399 G HA2 0.101 4.061 3.960 -0.000 0.000 0.262 399 G HA3 0.101 4.061 3.960 -0.000 0.000 0.262 399 G C -0.165 174.806 174.900 0.119 0.000 1.243 399 G CA -0.117 45.048 45.100 0.107 0.000 0.865 399 G HN 0.580 8.870 8.290 -0.000 0.000 0.513 400 H N 2.597 121.689 119.070 0.037 0.000 2.771 400 H HA 0.100 4.656 4.556 -0.000 0.000 0.364 400 H C 0.025 175.365 175.328 0.019 0.000 1.133 400 H CA -0.040 56.024 56.048 0.027 0.000 1.423 400 H CB 0.658 30.432 29.762 0.021 0.000 1.425 400 H HN 0.229 8.509 8.280 -0.000 0.000 0.606 401 M N 4.975 124.210 119.600 -0.608 0.000 2.664 401 M HA 0.013 4.492 4.480 -0.000 0.000 0.332 401 M C 0.600 176.484 176.300 -0.693 0.000 1.354 401 M CA -0.440 54.589 55.300 -0.452 0.000 1.399 401 M CB 0.503 32.949 32.600 -0.257 0.000 1.224 401 M HN 0.673 8.963 8.290 -0.000 0.000 0.479 402 D N 1.579 121.728 120.400 -0.418 0.000 2.103 402 D HA -0.049 4.591 4.640 -0.000 0.000 0.199 402 D C 0.254 176.470 176.300 -0.140 0.000 0.978 402 D CA 1.015 54.912 54.000 -0.172 0.000 0.829 402 D CB 0.147 40.964 40.800 0.027 0.000 0.981 402 D HN 0.270 8.640 8.370 -0.000 0.000 0.464 403 K N 1.626 121.937 120.400 -0.149 0.000 2.297 403 K HA 0.262 4.582 4.320 -0.000 0.000 0.286 403 K C 0.276 176.661 176.600 -0.359 0.000 1.053 403 K CA -0.169 55.970 56.287 -0.246 0.000 0.940 403 K CB 1.474 33.865 32.500 -0.183 0.000 1.019 403 K HN -0.010 8.240 8.250 -0.000 0.000 0.475 404 K N 3.002 123.111 120.400 -0.485 0.000 2.316 404 K HA 0.399 4.719 4.320 -0.000 0.000 0.251 404 K C -0.712 175.505 176.600 -0.638 0.000 0.934 404 K CA -0.798 55.252 56.287 -0.395 0.000 0.802 404 K CB 1.525 33.911 32.500 -0.190 0.000 1.171 404 K HN 0.360 8.610 8.250 -0.000 0.000 0.426 405 Y N 0.068 120.365 120.300 -0.005 0.000 2.446 405 Y HA 0.335 4.885 4.550 -0.000 0.000 0.345 405 Y C -0.109 175.792 175.900 0.001 0.000 0.984 405 Y CA -0.782 57.318 58.100 0.000 0.000 1.058 405 Y CB 1.971 40.429 38.460 -0.002 0.000 1.220 405 Y HN 0.433 8.713 8.280 -0.000 0.000 0.455 406 D N 2.940 123.422 120.400 0.138 0.000 2.602 406 D HA 0.405 5.045 4.640 -0.000 0.000 0.245 406 D C -1.597 174.748 176.300 0.076 0.000 1.325 406 D CA -0.092 53.956 54.000 0.080 0.000 0.952 406 D CB 1.366 42.190 40.800 0.039 0.000 1.317 406 D HN 0.412 8.782 8.370 -0.000 0.000 0.577 407 I N 1.507 122.114 120.570 0.062 0.000 2.892 407 I HA 0.490 4.660 4.170 -0.000 0.000 0.306 407 I C -0.282 175.852 176.117 0.028 0.000 1.078 407 I CA -0.295 61.032 61.300 0.045 0.000 1.032 407 I CB 2.358 40.380 38.000 0.037 0.000 1.229 407 I HN 0.380 8.590 8.210 -0.000 0.000 0.435 408 T N 1.784 116.350 114.554 0.021 0.000 3.071 408 T HA 0.911 5.261 4.350 -0.000 0.000 0.311 408 T C -1.014 173.691 174.700 0.008 0.000 1.042 408 T CA -0.727 61.381 62.100 0.012 0.000 1.028 408 T CB 1.315 70.189 68.868 0.011 0.000 1.068 408 T HN 0.767 9.007 8.240 -0.000 0.000 0.451 409 A N 2.750 125.572 122.820 0.003 0.000 2.355 409 A HA 0.918 5.238 4.320 -0.000 0.000 0.324 409 A C -0.519 177.064 177.584 -0.001 0.000 1.117 409 A CA -0.848 51.189 52.037 0.000 0.000 0.785 409 A CB 1.559 20.557 19.000 -0.003 0.000 1.254 409 A HN 1.004 9.154 8.150 -0.000 0.000 0.453 410 V N 1.587 121.501 119.914 -0.001 0.000 2.823 410 V HA 0.457 4.577 4.120 -0.000 0.000 0.312 410 V C -0.861 175.232 176.094 -0.003 0.000 1.072 410 V CA -0.705 61.594 62.300 -0.002 0.000 0.937 410 V CB 1.737 33.559 31.823 -0.001 0.000 1.013 410 V HN 0.815 9.005 8.190 -0.000 0.000 0.430 411 L N 4.676 125.896 121.223 -0.004 0.000 2.259 411 L HA 0.509 4.849 4.340 -0.000 0.000 0.288 411 L C 0.196 177.065 176.870 -0.003 0.000 1.051 411 L CA 0.159 54.996 54.840 -0.004 0.000 0.824 411 L CB -0.109 41.946 42.059 -0.006 0.000 1.206 411 L HN 0.658 8.888 8.230 -0.000 0.000 0.429 412 N N 3.380 122.079 118.700 -0.001 0.000 2.366 412 N HA 0.221 4.960 4.740 -0.000 0.000 0.277 412 N C 0.066 175.576 175.510 -0.000 0.000 1.275 412 N CA -0.537 52.513 53.050 -0.000 0.000 0.964 412 N CB 0.560 39.048 38.487 0.002 0.000 1.167 412 N HN 0.585 8.965 8.380 -0.000 0.000 0.568 413 E N -0.093 120.107 120.200 0.001 0.000 3.196 413 E HA -0.015 4.334 4.350 -0.000 0.000 0.268 413 E C -0.175 176.427 176.600 0.003 0.000 1.430 413 E CA -0.130 56.271 56.400 0.001 0.000 1.176 413 E CB 0.133 29.834 29.700 0.002 0.000 1.228 413 E HN 0.710 9.070 8.360 -0.000 0.000 0.730 414 D N -0.517 119.886 120.400 0.004 0.000 2.997 414 D HA -0.314 4.326 4.640 -0.000 0.000 0.226 414 D C 0.394 176.697 176.300 0.005 0.000 1.189 414 D CA 1.308 55.312 54.000 0.006 0.000 0.834 414 D CB -1.956 38.849 40.800 0.008 0.000 1.105 414 D HN 0.551 8.921 8.370 -0.000 0.000 0.415 415 S N -3.904 111.798 115.700 0.002 0.000 3.017 415 S HA -0.375 4.095 4.470 -0.000 0.000 0.283 415 S C 0.714 175.314 174.600 -0.000 0.000 1.304 415 S CA 1.603 59.802 58.200 -0.000 0.000 1.224 415 S CB -2.789 60.411 63.200 -0.001 0.000 1.480 415 S HN 1.972 10.282 8.310 -0.000 0.000 0.698 416 S N 0.935 116.637 115.700 0.003 0.000 2.614 416 S HA 0.735 5.205 4.470 -0.000 0.000 0.265 416 S C -0.127 174.474 174.600 0.003 0.000 1.303 416 S CA -0.602 57.600 58.200 0.004 0.000 1.000 416 S CB 0.737 63.941 63.200 0.008 0.000 0.935 416 S HN 0.543 8.853 8.310 -0.000 0.000 0.551 417 M N 1.794 121.396 119.600 0.004 0.000 2.393 417 M HA 0.388 4.868 4.480 -0.000 0.000 0.299 417 M C -0.647 175.654 176.300 0.001 0.000 1.103 417 M CA -0.504 54.797 55.300 0.001 0.000 0.910 417 M CB 2.788 35.388 32.600 -0.001 0.000 1.659 417 M HN 0.889 9.179 8.290 -0.000 0.000 0.445 418 T N -0.005 114.550 114.554 0.000 0.000 2.797 418 T HA 0.886 5.236 4.350 -0.000 0.000 0.279 418 T C -0.467 174.233 174.700 -0.000 0.000 0.991 418 T CA -0.837 61.263 62.100 -0.000 0.000 0.979 418 T CB 1.539 70.409 68.868 0.002 0.000 0.943 418 T HN 0.742 8.982 8.240 -0.000 0.000 0.444 419 A N 3.227 126.046 122.820 -0.003 0.000 2.324 419 A HA 0.810 5.130 4.320 -0.000 0.000 0.330 419 A C -0.709 176.882 177.584 0.013 0.000 1.165 419 A CA -0.926 51.111 52.037 0.001 0.000 0.813 419 A CB 0.388 19.383 19.000 -0.009 0.000 1.197 419 A HN 0.797 8.947 8.150 -0.000 0.000 0.484 420 I N 0.906 121.488 120.570 0.020 0.000 2.465 420 I HA 0.513 4.682 4.170 -0.000 0.000 0.291 420 I C 0.175 176.320 176.117 0.047 0.000 1.014 420 I CA 0.020 61.340 61.300 0.033 0.000 1.093 420 I CB 2.255 40.267 38.000 0.019 0.000 1.267 420 I HN 0.466 8.676 8.210 -0.000 0.000 0.431 421 S N 4.601 120.349 115.700 0.079 0.000 2.733 421 S HA 0.515 4.985 4.470 -0.000 0.000 0.294 421 S C -0.352 174.313 174.600 0.108 0.000 1.149 421 S CA -0.450 57.810 58.200 0.100 0.000 1.034 421 S CB 0.211 63.485 63.200 0.123 0.000 1.015 421 S HN 0.736 9.046 8.310 -0.000 0.000 0.486 422 D N 2.486 122.918 120.400 0.054 0.000 3.574 422 D HA -0.221 4.419 4.640 -0.000 0.000 0.153 422 D C 0.564 176.821 176.300 -0.071 0.000 0.965 422 D CA 1.279 55.279 54.000 -0.000 0.000 1.047 422 D CB -0.498 40.314 40.800 0.019 0.000 0.492 422 D HN 0.754 9.124 8.370 -0.000 0.000 0.492 423 Q N -0.104 119.563 119.800 -0.222 0.000 2.280 423 Q HA 0.154 4.494 4.340 -0.000 0.000 0.202 423 Q C -0.145 175.593 176.000 -0.435 0.000 0.903 423 Q CA 0.113 55.713 55.803 -0.339 0.000 0.948 423 Q CB 0.159 28.651 28.738 -0.410 0.000 1.058 423 Q HN 0.220 8.490 8.270 -0.000 0.000 0.493 424 F N 0.393 120.335 119.950 -0.012 0.000 2.483 424 F HA 0.401 4.928 4.527 -0.000 0.000 0.329 424 F C 0.370 176.155 175.800 -0.025 0.000 1.064 424 F CA -0.661 57.326 58.000 -0.021 0.000 0.986 424 F CB 1.314 40.299 39.000 -0.025 0.000 1.218 424 F HN -0.220 8.080 8.300 -0.000 0.000 0.484 425 Q N 1.806 121.717 119.800 0.186 0.000 2.359 425 Q HA 0.678 5.018 4.340 -0.000 0.000 0.274 425 Q C -1.462 174.560 176.000 0.037 0.000 1.074 425 Q CA -0.655 55.195 55.803 0.078 0.000 0.810 425 Q CB 3.456 32.221 28.738 0.045 0.000 1.342 425 Q HN 0.555 8.825 8.270 -0.000 0.000 0.427 426 I N 1.155 121.724 120.570 -0.001 0.000 2.769 426 I HA 0.403 4.573 4.170 -0.000 0.000 0.298 426 I C -0.577 175.519 176.117 -0.035 0.000 1.128 426 I CA -0.726 60.544 61.300 -0.049 0.000 1.031 426 I CB 2.596 40.533 38.000 -0.105 0.000 1.235 426 I HN 0.623 8.833 8.210 -0.000 0.000 0.423 427 T N 3.944 118.477 114.554 -0.034 0.000 2.786 427 T HA 0.753 5.103 4.350 -0.000 0.000 0.283 427 T C -0.805 173.898 174.700 0.006 0.000 0.992 427 T CA -0.657 61.439 62.100 -0.008 0.000 0.954 427 T CB 1.051 69.922 68.868 0.005 0.000 0.934 427 T HN 0.182 8.422 8.240 -0.000 0.000 0.440 428 L N 2.742 123.974 121.223 0.014 0.000 2.330 428 L HA 0.786 5.125 4.340 -0.000 0.000 0.271 428 L C -0.108 176.781 176.870 0.032 0.000 1.013 428 L CA -0.414 54.450 54.840 0.040 0.000 0.816 428 L CB 1.671 43.747 42.059 0.029 0.000 1.287 428 L HN 0.729 8.959 8.230 -0.000 0.000 0.435 429 D N 0.399 120.823 120.400 0.039 0.000 2.890 429 D HA 0.480 5.120 4.640 -0.000 0.000 0.233 429 D C -0.255 176.046 176.300 0.002 0.000 1.306 429 D CA -0.368 53.641 54.000 0.015 0.000 0.929 429 D CB 2.355 43.163 40.800 0.013 0.000 1.512 429 D HN 0.564 8.934 8.370 -0.000 0.000 0.568 430 A N 3.937 126.751 122.820 -0.010 0.000 2.251 430 A HA 0.162 4.482 4.320 -0.000 0.000 0.209 430 A C 1.014 178.575 177.584 -0.038 0.000 1.187 430 A CA 0.103 52.127 52.037 -0.022 0.000 0.823 430 A CB 0.051 19.039 19.000 -0.020 0.000 0.846 430 A HN 0.443 8.593 8.150 -0.000 0.000 0.486 431 R N 0.483 120.958 120.500 -0.042 0.000 2.707 431 R HA 0.352 4.692 4.340 -0.000 0.000 0.270 431 R C -2.469 173.755 176.300 -0.127 0.000 1.083 431 R CA -1.486 54.576 56.100 -0.064 0.000 1.182 431 R CB -0.259 30.013 30.300 -0.046 0.000 1.084 431 R HN 0.111 8.381 8.270 -0.000 0.000 0.528 432 P HA 0.035 4.455 4.420 -0.000 0.000 0.273 432 P C -0.098 176.944 177.300 -0.430 0.000 1.250 432 P CA -0.312 62.572 63.100 -0.360 0.000 0.793 432 P CB 0.589 31.976 31.700 -0.522 0.000 1.011 433 K N 0.366 120.567 120.400 -0.332 0.000 2.032 433 K HA -0.284 4.036 4.320 -0.000 0.000 0.218 433 K C 2.032 178.532 176.600 -0.167 0.000 1.054 433 K CA 2.130 58.297 56.287 -0.199 0.000 0.941 433 K CB -0.865 31.570 32.500 -0.109 0.000 0.720 433 K HN 0.701 8.951 8.250 -0.000 0.000 0.449 434 H N -0.343 118.720 119.070 -0.011 0.000 2.289 434 H HA -0.082 4.474 4.556 -0.000 0.000 0.296 434 H C 1.276 176.602 175.328 -0.004 0.000 1.091 434 H CA 1.628 57.672 56.048 -0.007 0.000 1.274 434 H CB -0.762 28.996 29.762 -0.007 0.000 1.364 434 H HN 0.076 8.356 8.280 -0.000 0.000 0.490 435 T N 0.797 115.376 114.554 0.042 0.000 3.144 435 T HA 0.442 4.792 4.350 -0.000 0.000 0.249 435 T C 0.824 175.517 174.700 -0.012 0.000 1.089 435 T CA 0.255 62.407 62.100 0.085 0.000 0.989 435 T CB -0.142 68.820 68.868 0.157 0.000 0.992 435 T HN 0.579 8.819 8.240 -0.000 0.000 0.540 436 A N 1.412 124.195 122.820 -0.063 0.000 2.322 436 A HA 0.519 4.839 4.320 -0.000 0.000 0.269 436 A C 0.646 178.227 177.584 -0.004 0.000 1.094 436 A CA -0.459 51.553 52.037 -0.042 0.000 0.807 436 A CB 0.546 19.505 19.000 -0.068 0.000 1.047 436 A HN 0.307 8.457 8.150 -0.000 0.000 0.487 437 K N 0.615 121.022 120.400 0.011 0.000 2.478 437 K HA 0.435 4.755 4.320 -0.000 0.000 0.205 437 K C 0.376 177.006 176.600 0.049 0.000 1.033 437 K CA 0.526 56.829 56.287 0.026 0.000 1.091 437 K CB 0.786 33.299 32.500 0.021 0.000 0.844 437 K HN 1.074 9.324 8.250 -0.000 0.000 0.507 438 G N 0.088 108.933 108.800 0.076 0.000 2.343 438 G HA2 0.061 4.021 3.960 -0.000 0.000 0.289 438 G HA3 0.061 4.021 3.960 -0.000 0.000 0.289 438 G C -1.377 173.663 174.900 0.234 0.000 1.295 438 G CA -1.197 44.000 45.100 0.163 0.000 0.869 438 G HN 0.032 8.322 8.290 -0.000 0.000 0.522 439 F N 1.198 121.129 119.950 -0.032 0.000 2.595 439 F HA 0.375 4.902 4.527 -0.000 0.000 0.359 439 F C 1.735 177.512 175.800 -0.038 0.000 1.147 439 F CA 0.564 58.542 58.000 -0.037 0.000 1.341 439 F CB 0.705 39.682 39.000 -0.039 0.000 1.104 439 F HN 0.586 8.886 8.300 -0.000 0.000 0.603 440 G N 2.867 111.722 108.800 0.091 0.000 2.507 440 G HA2 0.287 4.247 3.960 -0.000 0.000 0.271 440 G HA3 0.287 4.247 3.960 -0.000 0.000 0.271 440 G C -2.118 172.820 174.900 0.062 0.000 1.189 440 G CA -1.195 43.926 45.100 0.035 0.000 0.859 440 G HN 0.345 8.635 8.290 -0.000 0.000 0.542 441 P HA -0.174 4.246 4.420 -0.000 0.000 0.211 441 P C 2.231 179.546 177.300 0.025 0.000 1.181 441 P CA 1.060 64.174 63.100 0.023 0.000 0.929 441 P CB 0.076 31.775 31.700 -0.001 0.000 0.789 442 L N -1.374 119.852 121.223 0.004 0.000 2.043 442 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 442 L C 2.498 179.374 176.870 0.011 0.000 1.075 442 L CA 1.735 56.572 54.840 -0.004 0.000 0.752 442 L CB -1.290 40.757 42.059 -0.019 0.000 0.891 442 L HN -0.015 8.215 8.230 -0.000 0.000 0.432 443 A N 0.191 123.020 122.820 0.016 0.000 1.873 443 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 443 A C 2.561 180.245 177.584 0.166 0.000 1.193 443 A CA 2.170 54.219 52.037 0.021 0.000 0.629 443 A CB -0.847 18.101 19.000 -0.088 0.000 0.826 443 A HN 0.437 8.587 8.150 -0.000 0.000 0.447 444 A N -0.545 122.419 122.820 0.241 0.000 1.883 444 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 444 A C 2.260 179.881 177.584 0.060 0.000 1.186 444 A CA 1.691 53.841 52.037 0.188 0.000 0.624 444 A CB -0.737 18.310 19.000 0.078 0.000 0.822 444 A HN 0.702 8.852 8.150 -0.000 0.000 0.444 445 L N -0.441 120.799 121.223 0.027 0.000 1.989 445 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 445 L C 2.486 179.343 176.870 -0.021 0.000 1.071 445 L CA 1.726 56.558 54.840 -0.013 0.000 0.749 445 L CB -0.277 41.771 42.059 -0.018 0.000 0.890 445 L HN 0.441 8.671 8.230 -0.000 0.000 0.431 446 L N -0.910 120.307 121.223 -0.011 0.000 2.079 446 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 446 L C 2.582 179.435 176.870 -0.028 0.000 1.081 446 L CA 1.422 56.244 54.840 -0.031 0.000 0.752 446 L CB -0.523 41.516 42.059 -0.032 0.000 0.896 446 L HN 0.283 8.513 8.230 -0.000 0.000 0.433 447 S N -0.224 115.489 115.700 0.022 0.000 2.402 447 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 447 S C 1.991 176.572 174.600 -0.031 0.000 1.021 447 S CA 1.099 59.317 58.200 0.030 0.000 0.974 447 S CB -0.395 62.892 63.200 0.146 0.000 0.800 447 S HN 0.623 8.933 8.310 -0.000 0.000 0.484 448 G N 1.765 110.538 108.800 -0.044 0.000 2.402 448 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 448 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 448 G C 1.325 176.176 174.900 -0.081 0.000 1.162 448 G CA 0.431 45.487 45.100 -0.074 0.000 0.777 448 G HN 0.410 8.700 8.290 -0.000 0.000 0.539 449 L N 0.669 121.845 121.223 -0.080 0.000 1.990 449 L HA -0.140 4.200 4.340 -0.000 0.000 0.213 449 L C 3.156 179.963 176.870 -0.106 0.000 1.072 449 L CA 2.096 56.882 54.840 -0.091 0.000 0.755 449 L CB -0.502 41.494 42.059 -0.104 0.000 0.889 449 L HN 0.327 8.557 8.230 -0.000 0.000 0.432 450 A N -0.423 122.323 122.820 -0.125 0.000 1.898 450 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 450 A C 2.383 179.874 177.584 -0.154 0.000 1.181 450 A CA 1.566 53.495 52.037 -0.179 0.000 0.620 450 A CB -0.756 18.138 19.000 -0.176 0.000 0.819 450 A HN 0.587 8.737 8.150 -0.000 0.000 0.442 451 A N -1.283 121.476 122.820 -0.102 0.000 2.067 451 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 451 A C 2.296 179.847 177.584 -0.054 0.000 1.158 451 A CA 1.567 53.558 52.037 -0.077 0.000 0.661 451 A CB -1.200 17.758 19.000 -0.070 0.000 0.801 451 A HN 0.803 8.953 8.150 -0.000 0.000 0.452 452 c N -0.619 117.947 118.600 -0.056 0.000 2.486 452 c HA -0.012 4.558 4.570 -0.000 0.000 0.279 452 c C 2.517 176.609 174.090 0.004 0.000 1.302 452 c CA 1.203 57.517 56.329 -0.024 0.000 1.720 452 c CB -0.925 41.565 42.510 -0.033 0.000 2.030 452 c HN 0.627 8.857 8.230 -0.000 0.000 0.490 453 E N 1.134 121.315 120.200 -0.032 0.000 2.033 453 E HA -0.194 4.155 4.350 -0.000 0.000 0.199 453 E C 2.135 178.777 176.600 0.071 0.000 1.011 453 E CA 1.633 58.029 56.400 -0.007 0.000 0.815 453 E CB -0.713 28.812 29.700 -0.292 0.000 0.755 453 E HN 0.693 9.053 8.360 -0.000 0.000 0.451 454 L N 0.666 121.859 121.223 -0.050 0.000 1.955 454 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 454 L C 2.745 179.697 176.870 0.137 0.000 1.072 454 L CA 1.345 56.231 54.840 0.077 0.000 0.755 454 L CB -0.948 41.112 42.059 0.002 0.000 0.888 454 L HN 0.079 8.309 8.230 -0.000 0.000 0.432 455 A N 0.530 123.393 122.820 0.072 0.000 1.894 455 A HA -0.374 3.946 4.320 -0.000 0.000 0.220 455 A C 2.454 180.105 177.584 0.112 0.000 1.237 455 A CA 3.516 55.600 52.037 0.078 0.000 0.660 455 A CB -1.483 17.543 19.000 0.044 0.000 0.835 455 A HN 0.603 8.753 8.150 -0.000 0.000 0.461 456 T N -2.225 112.393 114.554 0.107 0.000 2.821 456 T HA 0.084 4.434 4.350 -0.000 0.000 0.267 456 T C 1.918 176.716 174.700 0.163 0.000 1.046 456 T CA 2.055 64.219 62.100 0.107 0.000 1.139 456 T CB -0.667 68.231 68.868 0.050 0.000 0.871 456 T HN 0.845 9.085 8.240 -0.000 0.000 0.454 457 A N 2.513 125.460 122.820 0.212 0.000 1.892 457 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 457 A C 2.488 180.333 177.584 0.434 0.000 1.188 457 A CA 2.046 54.248 52.037 0.275 0.000 0.631 457 A CB -1.227 18.048 19.000 0.458 0.000 0.822 457 A HN 0.647 8.797 8.150 -0.000 0.000 0.447 458 N N -0.060 118.819 118.700 0.297 0.000 2.223 458 N HA -0.075 4.665 4.740 -0.000 0.000 0.185 458 N C 1.672 177.302 175.510 0.200 0.000 1.016 458 N CA 1.242 54.430 53.050 0.230 0.000 0.863 458 N CB -0.247 38.333 38.487 0.156 0.000 0.983 458 N HN 0.539 8.919 8.380 -0.000 0.000 0.429 459 L N 0.067 121.406 121.223 0.194 0.000 2.179 459 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 459 L C 2.025 179.019 176.870 0.207 0.000 1.096 459 L CA 0.575 55.514 54.840 0.165 0.000 0.779 459 L CB -0.108 42.032 42.059 0.136 0.000 0.922 459 L HN 0.157 8.387 8.230 -0.000 0.000 0.443 460 M N -1.175 118.614 119.600 0.315 0.000 2.506 460 M HA 0.025 4.505 4.480 -0.000 0.000 0.260 460 M C 2.439 178.955 176.300 0.361 0.000 1.104 460 M CA 0.847 56.393 55.300 0.411 0.000 1.112 460 M CB -1.115 31.874 32.600 0.648 0.000 1.401 460 M HN 0.173 8.463 8.290 -0.000 0.000 0.473 461 A N 1.775 124.778 122.820 0.304 0.000 1.903 461 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 461 A C -0.286 177.228 177.584 -0.117 0.000 1.191 461 A CA 1.846 53.825 52.037 -0.096 0.000 0.638 461 A CB -2.074 16.892 19.000 -0.058 0.000 0.823 461 A HN 0.310 8.460 8.150 -0.000 0.000 0.451 462 P HA -0.061 4.359 4.420 -0.000 0.000 0.216 462 P C 1.562 178.841 177.300 -0.035 0.000 1.153 462 P CA 1.800 64.884 63.100 -0.028 0.000 0.848 462 P CB -0.114 31.591 31.700 0.009 0.000 0.787 463 A N -0.872 121.946 122.820 -0.003 0.000 2.119 463 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 463 A C 1.876 179.412 177.584 -0.080 0.000 1.153 463 A CA 1.352 53.377 52.037 -0.019 0.000 0.692 463 A CB -0.614 18.401 19.000 0.026 0.000 0.799 463 A HN 0.011 8.161 8.150 -0.000 0.000 0.458 464 K N -1.590 118.742 120.400 -0.112 0.000 2.374 464 K HA 0.379 4.699 4.320 -0.000 0.000 0.202 464 K C 0.108 176.593 176.600 -0.193 0.000 1.040 464 K CA 0.261 56.445 56.287 -0.171 0.000 1.085 464 K CB 0.199 32.607 32.500 -0.153 0.000 0.873 464 K HN 0.525 8.775 8.250 -0.000 0.000 0.539 465 M N -0.237 119.259 119.600 -0.173 0.000 2.921 465 M HA -0.228 4.251 4.480 -0.000 0.000 0.206 465 M C -0.598 175.578 176.300 -0.207 0.000 0.574 465 M CA 0.485 55.694 55.300 -0.153 0.000 0.746 465 M CB -1.668 30.864 32.600 -0.114 0.000 2.693 465 M HN -0.105 8.185 8.290 -0.000 0.000 0.439 466 I N 1.313 121.675 120.570 -0.347 0.000 2.312 466 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 466 I C 1.136 177.085 176.117 -0.280 0.000 1.031 466 I CA 0.207 61.256 61.300 -0.417 0.000 1.293 466 I CB 1.402 38.842 38.000 -0.932 0.000 1.403 466 I HN 0.196 8.406 8.210 -0.000 0.000 0.484 467 T N 6.053 120.513 114.554 -0.158 0.000 2.882 467 T HA 0.738 5.087 4.350 -0.000 0.000 0.287 467 T C -0.264 174.405 174.700 -0.052 0.000 0.992 467 T CA -0.541 61.508 62.100 -0.085 0.000 1.076 467 T CB 0.611 69.451 68.868 -0.046 0.000 0.961 467 T HN 0.312 8.552 8.240 -0.000 0.000 0.490 468 I N 3.605 124.168 120.570 -0.011 0.000 2.465 468 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 468 I C 0.601 176.749 176.117 0.051 0.000 1.014 468 I CA -0.918 60.406 61.300 0.040 0.000 1.093 468 I CB 1.994 40.039 38.000 0.075 0.000 1.267 468 I HN 0.790 8.999 8.210 -0.000 0.000 0.431 469 N N 3.289 122.034 118.700 0.076 0.000 2.499 469 N HA 0.157 4.897 4.740 -0.000 0.000 0.182 469 N C -0.369 175.160 175.510 0.031 0.000 1.034 469 N CA 0.285 53.372 53.050 0.063 0.000 0.882 469 N CB 0.554 39.097 38.487 0.094 0.000 1.125 469 N HN 0.357 8.737 8.380 -0.000 0.000 0.436 470 K N 1.045 121.466 120.400 0.034 0.000 2.513 470 K HA 0.424 4.744 4.320 -0.000 0.000 0.251 470 K C -1.664 174.939 176.600 0.005 0.000 0.939 470 K CA -0.344 55.881 56.287 -0.104 0.000 0.793 470 K CB 2.717 34.900 32.500 -0.529 0.000 1.241 470 K HN -0.023 8.227 8.250 -0.000 0.000 0.431 471 L N 4.391 125.624 121.223 0.017 0.000 2.493 471 L HA 0.580 4.920 4.340 -0.000 0.000 0.265 471 L C -1.892 175.010 176.870 0.054 0.000 0.954 471 L CA -1.077 53.830 54.840 0.112 0.000 0.844 471 L CB 1.715 43.882 42.059 0.180 0.000 1.302 471 L HN 0.632 8.862 8.230 -0.000 0.000 0.405 472 L N 2.770 124.027 121.223 0.057 0.000 2.794 472 L HA 0.693 5.033 4.340 -0.000 0.000 0.261 472 L C -1.354 175.450 176.870 -0.109 0.000 0.989 472 L CA -0.657 54.161 54.840 -0.036 0.000 0.900 472 L CB 1.825 43.853 42.059 -0.052 0.000 1.473 472 L HN 0.733 8.963 8.230 -0.000 0.000 0.414 473 M N 2.123 121.606 119.600 -0.195 0.000 2.572 473 M HA 0.585 5.065 4.480 -0.000 0.000 0.299 473 M C -1.951 174.234 176.300 -0.192 0.000 1.205 473 M CA -0.416 54.706 55.300 -0.296 0.000 0.876 473 M CB 2.151 34.437 32.600 -0.524 0.000 1.728 473 M HN 0.953 9.243 8.290 -0.000 0.000 0.458 474 N N 3.291 121.900 118.700 -0.152 0.000 2.354 474 N HA 0.572 5.312 4.740 -0.000 0.000 0.287 474 N C -2.320 173.158 175.510 -0.052 0.000 1.016 474 N CA -0.290 52.723 53.050 -0.061 0.000 0.871 474 N CB 2.010 40.515 38.487 0.029 0.000 1.299 474 N HN 0.540 8.920 8.380 -0.000 0.000 0.482 475 V N 1.950 121.827 119.914 -0.062 0.000 2.604 475 V HA 0.567 4.686 4.120 -0.000 0.000 0.305 475 V C 0.132 176.199 176.094 -0.045 0.000 1.043 475 V CA -0.629 61.634 62.300 -0.062 0.000 0.888 475 V CB 1.586 33.355 31.823 -0.090 0.000 0.995 475 V HN 0.859 9.049 8.190 -0.000 0.000 0.429 476 T N 0.562 115.096 114.554 -0.034 0.000 2.906 476 T HA 0.929 5.279 4.350 -0.000 0.000 0.295 476 T C -0.249 174.433 174.700 -0.031 0.000 1.061 476 T CA -0.401 61.680 62.100 -0.032 0.000 1.000 476 T CB 2.159 71.014 68.868 -0.022 0.000 1.103 476 T HN 1.221 9.461 8.240 -0.000 0.000 0.486 477 G N 0.273 109.055 108.800 -0.030 0.000 2.692 477 G HA2 0.699 4.658 3.960 -0.000 0.000 0.291 477 G HA3 0.699 4.658 3.960 -0.000 0.000 0.291 477 G C -1.129 173.761 174.900 -0.017 0.000 1.423 477 G CA -0.539 44.547 45.100 -0.022 0.000 0.843 477 G HN 1.471 9.761 8.290 -0.000 0.000 0.486 478 S N -0.717 114.980 115.700 -0.006 0.000 2.579 478 S HA 0.893 5.363 4.470 -0.000 0.000 0.272 478 S C -0.668 173.936 174.600 0.007 0.000 1.141 478 S CA -0.956 57.241 58.200 -0.004 0.000 0.843 478 S CB 2.511 65.709 63.200 -0.004 0.000 1.122 478 S HN 1.387 9.697 8.310 -0.000 0.000 0.468 479 R N -0.094 120.405 120.500 -0.001 0.000 2.764 479 R HA 0.740 5.080 4.340 -0.000 0.000 0.270 479 R C -1.463 174.828 176.300 -0.014 0.000 1.014 479 R CA -0.864 55.232 56.100 -0.007 0.000 0.904 479 R CB 1.185 31.464 30.300 -0.036 0.000 1.236 479 R HN 0.532 8.802 8.270 -0.000 0.000 0.466 480 S N 0.395 116.074 115.700 -0.036 0.000 2.525 480 S HA 0.153 4.622 4.470 -0.000 0.000 0.278 480 S C 0.963 175.541 174.600 -0.036 0.000 1.234 480 S CA -0.267 57.904 58.200 -0.048 0.000 1.058 480 S CB 1.637 64.787 63.200 -0.083 0.000 0.983 480 S HN 0.729 9.039 8.310 -0.000 0.000 0.495 481 T N -0.978 113.581 114.554 0.010 0.000 3.051 481 T HA 0.094 4.444 4.350 -0.000 0.000 0.255 481 T C 0.514 175.278 174.700 0.108 0.000 1.085 481 T CA 0.321 62.471 62.100 0.083 0.000 1.109 481 T CB -0.205 68.698 68.868 0.059 0.000 0.921 481 T HN 0.447 8.687 8.240 -0.000 0.000 0.488 482 N N 2.717 121.426 118.700 0.016 0.000 2.752 482 N HA 0.365 5.105 4.740 -0.000 0.000 0.260 482 N C -2.885 172.575 175.510 -0.083 0.000 1.562 482 N CA -1.670 51.385 53.050 0.008 0.000 0.788 482 N CB 1.127 39.629 38.487 0.025 0.000 1.192 482 N HN 0.260 8.640 8.380 -0.000 0.000 0.503 483 P HA 0.298 4.718 4.420 -0.000 0.000 0.276 483 P C -0.012 177.186 177.300 -0.170 0.000 1.252 483 P CA -0.227 62.726 63.100 -0.244 0.000 0.802 483 P CB 1.520 32.950 31.700 -0.450 0.000 1.035 484 T N -1.431 113.057 114.554 -0.110 0.000 3.034 484 T HA -0.005 4.345 4.350 -0.000 0.000 0.248 484 T C 1.219 175.884 174.700 -0.058 0.000 1.040 484 T CA 0.506 62.567 62.100 -0.065 0.000 1.107 484 T CB -0.225 68.619 68.868 -0.041 0.000 0.932 484 T HN 0.398 8.638 8.240 -0.000 0.000 0.474 485 D N 1.637 121.998 120.400 -0.065 0.000 2.117 485 D HA 0.003 4.642 4.640 -0.000 0.000 0.197 485 D C 1.810 178.097 176.300 -0.021 0.000 0.987 485 D CA 1.669 55.650 54.000 -0.032 0.000 0.829 485 D CB -0.162 40.635 40.800 -0.005 0.000 0.961 485 D HN 0.571 8.941 8.370 -0.000 0.000 0.460 486 G N 0.184 108.923 108.800 -0.102 0.000 2.143 486 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.175 486 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.175 486 G C -0.298 174.570 174.900 -0.053 0.000 1.004 486 G CA -0.100 44.962 45.100 -0.062 0.000 0.671 486 G HN 0.352 8.642 8.290 -0.000 0.000 0.512 487 Y N 0.735 120.849 120.300 -0.309 0.000 2.385 487 Y HA 0.646 5.196 4.550 -0.000 0.000 0.341 487 Y C 0.538 176.229 175.900 -0.349 0.000 0.965 487 Y CA -1.687 56.300 58.100 -0.188 0.000 1.180 487 Y CB 0.390 38.784 38.460 -0.109 0.000 1.139 487 Y HN 0.009 8.289 8.280 -0.000 0.000 0.502 488 F N 3.049 122.734 119.950 -0.442 0.000 2.727 488 F HA 0.325 4.852 4.527 -0.000 0.000 0.302 488 F C 1.594 177.055 175.800 -0.565 0.000 1.097 488 F CA 0.106 57.883 58.000 -0.371 0.000 1.330 488 F CB -0.001 38.876 39.000 -0.205 0.000 1.084 488 F HN 0.639 8.939 8.300 -0.000 0.000 0.578 489 G N 0.586 108.732 108.800 -1.090 0.000 2.611 489 G HA2 0.354 4.314 3.960 -0.000 0.000 0.273 489 G HA3 0.354 4.314 3.960 -0.000 0.000 0.273 489 G C -0.240 174.413 174.900 -0.413 0.000 1.305 489 G CA -0.674 43.941 45.100 -0.808 0.000 1.010 489 G HN 0.039 8.329 8.290 -0.000 0.000 0.509 490 L N 0.084 121.271 121.223 -0.059 0.000 2.455 490 L HA 0.189 4.529 4.340 -0.000 0.000 0.272 490 L C 1.804 178.821 176.870 0.245 0.000 1.174 490 L CA -0.079 54.798 54.840 0.063 0.000 0.869 490 L CB 1.002 43.085 42.059 0.040 0.000 1.130 490 L HN 0.626 8.856 8.230 -0.000 0.000 0.474 491 R N 1.454 122.070 120.500 0.193 0.000 2.223 491 R HA 0.119 4.459 4.340 -0.000 0.000 0.198 491 R C 0.136 176.481 176.300 0.075 0.000 0.984 491 R CA 0.374 56.587 56.100 0.188 0.000 1.018 491 R CB 0.457 30.837 30.300 0.134 0.000 0.945 491 R HN 0.636 8.906 8.270 -0.000 0.000 0.479 492 E N 0.513 120.743 120.200 0.050 0.000 2.363 492 E HA 0.216 4.566 4.350 -0.000 0.000 0.281 492 E C -1.792 174.811 176.600 0.005 0.000 0.953 492 E CA -0.586 55.825 56.400 0.019 0.000 0.778 492 E CB 1.948 31.654 29.700 0.011 0.000 1.220 492 E HN -0.104 8.256 8.360 -0.000 0.000 0.431 493 I N 4.098 124.662 120.570 -0.010 0.000 2.534 493 I HA 0.406 4.575 4.170 -0.000 0.000 0.286 493 I C -1.843 174.258 176.117 -0.027 0.000 1.094 493 I CA -0.577 60.706 61.300 -0.028 0.000 1.055 493 I CB 1.414 39.384 38.000 -0.051 0.000 1.225 493 I HN 0.571 8.781 8.210 -0.000 0.000 0.435 494 N N 8.544 127.233 118.700 -0.018 0.000 2.425 494 N HA 0.452 5.191 4.740 -0.000 0.000 0.268 494 N C -0.846 174.666 175.510 0.004 0.000 0.991 494 N CA -0.385 52.666 53.050 0.002 0.000 0.931 494 N CB 2.318 40.809 38.487 0.007 0.000 1.130 494 N HN 0.540 8.920 8.380 -0.000 0.000 0.493 495 L N 2.035 123.272 121.223 0.023 0.000 2.282 495 L HA 0.320 4.660 4.340 -0.000 0.000 0.288 495 L C 0.397 177.337 176.870 0.117 0.000 1.033 495 L CA -0.565 54.273 54.840 -0.002 0.000 0.807 495 L CB 1.055 43.091 42.059 -0.039 0.000 1.209 495 L HN 0.459 8.689 8.230 -0.000 0.000 0.423 496 H N 3.248 122.293 119.070 -0.042 0.000 2.638 496 H HA 0.236 4.792 4.556 -0.000 0.000 0.317 496 H C -1.484 173.879 175.328 0.059 0.000 1.006 496 H CA -0.814 55.264 56.048 0.050 0.000 1.222 496 H CB 0.846 30.628 29.762 0.033 0.000 1.419 496 H HN 0.526 8.806 8.280 -0.000 0.000 0.489 497 W N 3.817 125.109 121.300 -0.013 0.000 2.316 497 W HA 0.249 4.909 4.660 -0.000 0.000 0.321 497 W C 0.163 176.553 176.519 -0.215 0.000 1.203 497 W CA -0.520 56.767 57.345 -0.097 0.000 1.214 497 W CB 0.903 30.373 29.460 0.018 0.000 1.169 497 W HN 0.566 8.746 8.180 -0.000 0.000 0.561 498 E N 3.214 123.470 120.200 0.092 0.000 2.331 498 E HA 0.289 4.639 4.350 -0.000 0.000 0.243 498 E C -1.367 175.381 176.600 0.248 0.000 0.925 498 E CA -0.603 55.847 56.400 0.083 0.000 0.760 498 E CB 0.451 30.156 29.700 0.008 0.000 1.254 498 E HN 0.257 8.617 8.360 -0.000 0.000 0.419 499 I N 2.988 123.699 120.570 0.235 0.000 2.377 499 I HA 0.234 4.403 4.170 -0.000 0.000 0.293 499 I C -0.489 175.766 176.117 0.230 0.000 0.987 499 I CA -0.669 60.781 61.300 0.249 0.000 1.185 499 I CB 1.090 39.180 38.000 0.150 0.000 1.341 499 I HN 0.379 8.589 8.210 -0.000 0.000 0.455 500 H N 3.486 122.584 119.070 0.046 0.000 2.673 500 H HA 0.690 5.246 4.556 -0.000 0.000 0.293 500 H C -0.433 174.923 175.328 0.048 0.000 1.065 500 H CA -0.516 55.552 56.048 0.033 0.000 1.236 500 H CB 1.232 31.016 29.762 0.037 0.000 1.389 500 H HN 0.554 8.834 8.280 -0.000 0.000 0.481 501 S N 3.565 119.340 115.700 0.125 0.000 2.546 501 S HA 0.302 4.772 4.470 -0.000 0.000 0.272 501 S C -2.358 172.355 174.600 0.188 0.000 1.140 501 S CA -1.467 56.802 58.200 0.114 0.000 0.920 501 S CB 1.943 65.179 63.200 0.061 0.000 1.083 501 S HN 0.283 8.593 8.310 -0.000 0.000 0.476 502 P HA 0.012 4.432 4.420 -0.000 0.000 0.239 502 P C -0.159 177.153 177.300 0.021 0.000 1.184 502 P CA 0.186 63.322 63.100 0.061 0.000 0.760 502 P CB -0.206 31.494 31.700 -0.000 0.000 0.884 503 N N 0.752 119.492 118.700 0.067 0.000 2.444 503 N HA 0.074 4.814 4.740 -0.000 0.000 0.255 503 N C 0.768 176.350 175.510 0.119 0.000 1.255 503 N CA 0.144 53.214 53.050 0.034 0.000 0.933 503 N CB 0.671 39.145 38.487 -0.023 0.000 1.143 503 N HN 0.143 8.523 8.380 -0.000 0.000 0.453 504 S N -0.037 115.693 115.700 0.051 0.000 2.608 504 S HA 0.085 4.555 4.470 -0.000 0.000 0.261 504 S C 1.027 175.674 174.600 0.078 0.000 1.314 504 S CA -0.426 57.817 58.200 0.071 0.000 0.992 504 S CB 1.138 64.349 63.200 0.018 0.000 0.935 504 S HN 0.501 8.811 8.310 -0.000 0.000 0.564 505 E N 0.874 121.121 120.200 0.079 0.000 2.013 505 E HA -0.187 4.163 4.350 -0.000 0.000 0.202 505 E C 2.356 178.972 176.600 0.026 0.000 1.018 505 E CA 2.011 58.438 56.400 0.046 0.000 0.834 505 E CB -0.991 28.732 29.700 0.039 0.000 0.770 505 E HN 0.995 9.355 8.360 -0.000 0.000 0.459 506 T N -0.269 114.297 114.554 0.020 0.000 2.721 506 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 506 T C 1.687 176.394 174.700 0.012 0.000 1.038 506 T CA 1.779 63.886 62.100 0.012 0.000 1.145 506 T CB -0.445 68.426 68.868 0.006 0.000 0.858 506 T HN 0.200 8.440 8.240 -0.000 0.000 0.459 507 E N 0.762 120.969 120.200 0.011 0.000 2.015 507 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 507 E C 2.219 178.839 176.600 0.034 0.000 0.991 507 E CA 1.238 57.642 56.400 0.006 0.000 0.802 507 E CB -0.306 29.383 29.700 -0.018 0.000 0.759 507 E HN 0.421 8.781 8.360 -0.000 0.000 0.447 508 I N 1.545 122.135 120.570 0.033 0.000 2.264 508 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 508 I C 2.282 178.417 176.117 0.031 0.000 1.111 508 I CA 1.170 62.503 61.300 0.055 0.000 1.382 508 I CB -0.384 37.628 38.000 0.019 0.000 1.060 508 I HN -0.010 8.200 8.210 -0.000 0.000 0.418 509 K N 1.180 121.585 120.400 0.007 0.000 1.988 509 K HA -0.251 4.069 4.320 -0.000 0.000 0.221 509 K C 1.993 178.587 176.600 -0.011 0.000 1.053 509 K CA 2.191 58.470 56.287 -0.014 0.000 0.959 509 K CB -0.468 32.032 32.500 -0.001 0.000 0.728 509 K HN 0.441 8.691 8.250 -0.000 0.000 0.447 510 E N -0.484 119.729 120.200 0.022 0.000 2.085 510 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 510 E C 2.045 178.694 176.600 0.082 0.000 0.994 510 E CA 1.373 57.797 56.400 0.040 0.000 0.801 510 E CB -0.394 29.327 29.700 0.035 0.000 0.743 510 E HN 0.394 8.754 8.360 -0.000 0.000 0.453 511 F N 1.436 121.347 119.950 -0.064 0.000 2.120 511 F HA -0.251 4.276 4.527 -0.000 0.000 0.300 511 F C 2.037 177.811 175.800 -0.043 0.000 1.095 511 F CA 1.329 59.298 58.000 -0.051 0.000 1.249 511 F CB 0.037 38.981 39.000 -0.094 0.000 0.995 511 F HN -0.070 8.230 8.300 -0.000 0.000 0.480 512 I N -0.002 120.390 120.570 -0.298 0.000 2.500 512 I HA -0.224 3.946 4.170 -0.000 0.000 0.252 512 I C 1.655 177.602 176.117 -0.283 0.000 1.142 512 I CA 0.930 61.914 61.300 -0.527 0.000 1.451 512 I CB -0.536 37.075 38.000 -0.647 0.000 1.093 512 I HN 0.090 8.300 8.210 -0.000 0.000 0.430 513 D N 0.858 121.180 120.400 -0.130 0.000 2.117 513 D HA -0.221 4.419 4.640 -0.000 0.000 0.197 513 D C 1.891 178.153 176.300 -0.064 0.000 0.987 513 D CA 1.301 55.257 54.000 -0.072 0.000 0.829 513 D CB -0.386 40.408 40.800 -0.010 0.000 0.961 513 D HN 0.275 8.645 8.370 -0.000 0.000 0.460 514 F N 1.223 121.066 119.950 -0.179 0.000 2.102 514 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 514 F C 2.204 177.875 175.800 -0.214 0.000 1.105 514 F CA 1.088 58.995 58.000 -0.155 0.000 1.239 514 F CB -0.167 38.774 39.000 -0.098 0.000 0.991 514 F HN -0.214 8.086 8.300 -0.000 0.000 0.474 515 V N -0.291 119.445 119.914 -0.296 0.000 2.332 515 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 515 V C 2.487 178.420 176.094 -0.269 0.000 1.055 515 V CA 2.137 64.225 62.300 -0.354 0.000 1.038 515 V CB -0.995 30.574 31.823 -0.423 0.000 0.651 515 V HN 0.383 8.573 8.190 -0.000 0.000 0.450 516 S N -0.426 115.112 115.700 -0.269 0.000 2.359 516 S HA -0.246 4.224 4.470 -0.000 0.000 0.224 516 S C 1.916 176.215 174.600 -0.500 0.000 1.035 516 S CA 1.677 59.590 58.200 -0.478 0.000 1.018 516 S CB -0.319 62.598 63.200 -0.471 0.000 0.876 516 S HN 0.612 8.922 8.310 -0.000 0.000 0.448 517 K N 0.175 120.361 120.400 -0.357 0.000 2.362 517 K HA 0.009 4.328 4.320 -0.000 0.000 0.200 517 K C 2.193 178.616 176.600 -0.295 0.000 1.046 517 K CA 0.794 56.912 56.287 -0.282 0.000 0.952 517 K CB -0.008 32.355 32.500 -0.228 0.000 0.753 517 K HN 0.038 8.288 8.250 -0.000 0.000 0.466 518 R N 0.367 120.642 120.500 -0.375 0.000 2.195 518 R HA 0.066 4.406 4.340 -0.000 0.000 0.197 518 R C 0.347 176.549 176.300 -0.164 0.000 0.990 518 R CA 0.078 55.978 56.100 -0.334 0.000 1.048 518 R CB 0.161 30.120 30.300 -0.569 0.000 0.997 518 R HN 0.221 8.491 8.270 -0.000 0.000 0.502 519 c N 2.476 121.015 118.600 -0.102 0.000 2.651 519 c HA 0.248 4.817 4.570 -0.000 0.000 0.410 519 c C -1.229 172.870 174.090 0.015 0.000 1.372 519 c CA -1.848 54.477 56.329 -0.007 0.000 1.707 519 c CB 0.829 43.377 42.510 0.062 0.000 2.501 519 c HN 0.362 8.592 8.230 -0.000 0.000 0.598 520 P HA -0.177 4.243 4.420 -0.000 0.000 0.215 520 P C 1.725 179.031 177.300 0.010 0.000 1.163 520 P CA 3.215 66.319 63.100 0.007 0.000 0.894 520 P CB -0.043 31.660 31.700 0.005 0.000 0.791 521 A N -0.839 121.978 122.820 -0.004 0.000 1.859 521 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 521 A C 2.379 179.980 177.584 0.029 0.000 1.198 521 A CA 2.133 54.160 52.037 -0.017 0.000 0.629 521 A CB -2.010 16.965 19.000 -0.043 0.000 0.830 521 A HN 0.227 8.377 8.150 -0.000 0.000 0.446 522 H N 0.032 119.083 119.070 -0.032 0.000 2.289 522 H HA -0.148 4.407 4.556 -0.000 0.000 0.296 522 H C 2.138 177.455 175.328 -0.018 0.000 1.091 522 H CA 2.176 58.213 56.048 -0.018 0.000 1.274 522 H CB -0.437 29.322 29.762 -0.005 0.000 1.364 522 H HN 0.533 8.813 8.280 -0.000 0.000 0.490 523 N N -0.633 118.161 118.700 0.157 0.000 2.043 523 N HA -0.134 4.605 4.740 -0.000 0.000 0.193 523 N C 1.922 177.469 175.510 0.062 0.000 1.037 523 N CA 2.264 55.361 53.050 0.079 0.000 0.851 523 N CB -0.382 38.115 38.487 0.018 0.000 1.027 523 N HN 0.283 8.663 8.380 -0.000 0.000 0.422 524 T N 0.817 115.394 114.554 0.039 0.000 2.597 524 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 524 T C 1.833 176.547 174.700 0.023 0.000 1.053 524 T CA 1.341 63.453 62.100 0.021 0.000 1.165 524 T CB -0.539 68.330 68.868 0.001 0.000 0.863 524 T HN 0.183 8.423 8.240 -0.000 0.000 0.427 525 L N 0.759 121.992 121.223 0.016 0.000 2.275 525 L HA -0.056 4.284 4.340 -0.000 0.000 0.215 525 L C 2.960 179.844 176.870 0.024 0.000 1.119 525 L CA 0.695 55.537 54.840 0.004 0.000 0.790 525 L CB -0.523 41.509 42.059 -0.046 0.000 0.919 525 L HN 0.178 8.408 8.230 -0.000 0.000 0.443 526 Q N 0.446 120.285 119.800 0.066 0.000 2.152 526 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 526 Q C 1.993 178.018 176.000 0.041 0.000 0.985 526 Q CA 1.706 57.558 55.803 0.081 0.000 0.863 526 Q CB -0.429 28.376 28.738 0.112 0.000 0.904 526 Q HN 0.544 8.814 8.270 -0.000 0.000 0.422 527 G N -0.514 108.305 108.800 0.031 0.000 3.210 527 G HA2 0.184 4.143 3.960 -0.000 0.000 0.220 527 G HA3 0.184 4.143 3.960 -0.000 0.000 0.220 527 G C 1.287 176.194 174.900 0.011 0.000 1.200 527 G CA 0.025 45.136 45.100 0.018 0.000 0.834 527 G HN 0.154 8.444 8.290 -0.000 0.000 0.524 528 V N 0.745 120.665 119.914 0.010 0.000 2.256 528 V HA -0.058 4.062 4.120 -0.000 0.000 0.240 528 V C 2.392 178.462 176.094 -0.041 0.000 1.036 528 V CA 2.492 64.793 62.300 0.002 0.000 1.008 528 V CB -0.122 31.716 31.823 0.025 0.000 0.648 528 V HN 0.988 9.178 8.190 -0.000 0.000 0.453 529 S N -1.179 114.491 115.700 -0.050 0.000 1.762 529 S HA -0.351 4.119 4.470 -0.000 0.000 0.244 529 S C 0.998 175.515 174.600 -0.137 0.000 0.965 529 S CA 1.334 59.488 58.200 -0.077 0.000 1.348 529 S CB -1.636 61.519 63.200 -0.074 0.000 1.653 529 S HN 0.621 8.931 8.310 -0.000 0.000 0.536 530 Q N 0.755 120.416 119.800 -0.232 0.000 2.319 530 Q HA 0.573 4.912 4.340 -0.000 0.000 0.202 530 Q C -0.068 175.784 176.000 -0.247 0.000 0.896 530 Q CA 0.384 55.925 55.803 -0.436 0.000 0.942 530 Q CB 0.633 28.707 28.738 -1.106 0.000 1.083 530 Q HN 0.635 8.905 8.270 -0.000 0.000 0.510 531 L N 0.816 121.979 121.223 -0.100 0.000 2.349 531 L HA 0.396 4.736 4.340 -0.000 0.000 0.278 531 L C -1.183 175.678 176.870 -0.014 0.000 0.996 531 L CA -0.607 54.228 54.840 -0.007 0.000 0.825 531 L CB 1.659 43.742 42.059 0.040 0.000 1.243 531 L HN -0.212 8.018 8.230 -0.000 0.000 0.412 532 K N 5.319 125.715 120.400 -0.006 0.000 2.263 532 K HA 0.529 4.849 4.320 -0.000 0.000 0.272 532 K C -1.265 175.337 176.600 0.002 0.000 1.033 532 K CA -0.610 55.676 56.287 -0.002 0.000 0.884 532 K CB 0.672 33.170 32.500 -0.003 0.000 1.107 532 K HN 0.622 8.872 8.250 -0.000 0.000 0.460 533 I N 4.373 124.948 120.570 0.008 0.000 2.291 533 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 533 I C -0.170 175.973 176.117 0.043 0.000 1.050 533 I CA -0.394 60.905 61.300 -0.001 0.000 1.245 533 I CB 0.862 38.836 38.000 -0.044 0.000 1.405 533 I HN 0.428 8.638 8.210 -0.000 0.000 0.478 534 N N 6.094 124.816 118.700 0.038 0.000 2.434 534 N HA 0.417 5.157 4.740 -0.000 0.000 0.272 534 N C -0.777 174.792 175.510 0.098 0.000 1.040 534 N CA -0.286 52.800 53.050 0.060 0.000 0.956 534 N CB 2.256 40.765 38.487 0.037 0.000 1.108 534 N HN 0.195 8.575 8.380 -0.000 0.000 0.481 535 V N 3.159 123.157 119.914 0.139 0.000 2.555 535 V HA 0.516 4.636 4.120 -0.000 0.000 0.302 535 V C -0.168 176.039 176.094 0.189 0.000 1.038 535 V CA -0.943 61.486 62.300 0.215 0.000 0.887 535 V CB 1.724 33.712 31.823 0.275 0.000 0.991 535 V HN 0.748 8.938 8.190 -0.000 0.000 0.434 536 N N 2.821 121.672 118.700 0.253 0.000 2.406 536 N HA 0.486 5.226 4.740 -0.000 0.000 0.283 536 N C -1.433 174.278 175.510 0.335 0.000 1.074 536 N CA -0.442 52.733 53.050 0.208 0.000 0.916 536 N CB 2.456 41.016 38.487 0.121 0.000 1.639 536 N HN 0.535 8.915 8.380 -0.000 0.000 0.485 537 V N 0.476 120.531 119.914 0.235 0.000 2.769 537 V HA 0.758 4.878 4.120 -0.000 0.000 0.312 537 V C -0.731 175.482 176.094 0.198 0.000 1.058 537 V CA 0.061 62.506 62.300 0.241 0.000 0.952 537 V CB 1.791 33.629 31.823 0.024 0.000 1.019 537 V HN 0.792 8.982 8.190 -0.000 0.000 0.445 538 T N 7.268 121.946 114.554 0.206 0.000 2.864 538 T HA 0.425 4.775 4.350 -0.000 0.000 0.299 538 T C -0.647 174.077 174.700 0.040 0.000 1.011 538 T CA -0.198 61.986 62.100 0.140 0.000 0.975 538 T CB 0.876 69.897 68.868 0.255 0.000 0.962 538 T HN 0.728 8.968 8.240 -0.000 0.000 0.448 539 L N 4.402 125.597 121.223 -0.047 0.000 2.312 539 L HA 0.724 5.064 4.340 -0.000 0.000 0.281 539 L C -0.884 175.813 176.870 -0.288 0.000 1.070 539 L CA -0.614 54.130 54.840 -0.161 0.000 0.805 539 L CB 1.094 43.026 42.059 -0.211 0.000 1.174 539 L HN 0.355 8.585 8.230 -0.000 0.000 0.434 540 V N 3.679 123.357 119.914 -0.394 0.000 2.525 540 V HA 0.403 4.523 4.120 -0.000 0.000 0.299 540 V C -0.232 175.622 176.094 -0.400 0.000 1.034 540 V CA -0.883 61.136 62.300 -0.469 0.000 0.863 540 V CB 1.440 32.786 31.823 -0.794 0.000 0.999 540 V HN 0.655 8.845 8.190 -0.000 0.000 0.423 541 H N 0.000 118.997 119.070 -0.122 0.000 2.539 541 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 541 H CA 0.000 56.009 56.048 -0.064 0.000 1.023 541 H CB 0.000 29.739 29.762 -0.038 0.000 1.292 541 H HN 0.000 8.280 8.280 -0.000 0.000 0.496