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 3maa_1_A DATA FIRST_RESID 376 DATA SEQUENCE DMMFHKIYIQ KHDNVSILFA DIEGFTSLAS QCTAQELVMT LNELFARFDK DATA SEQUENCE LAAENHCLRI KILGDCYYCV SGLPEARADH AHCCVEMGMD MIEAISLVRE DATA SEQUENCE MTGVNVNMRV GIHSGRVHCG VLGLRKWQFD VWSNDVTLAN HMEAGGKAGR DATA SEQUENCE IHITKATLSY LNGDYEVEPG CGGERNAYLK EHSIETFLIL 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 376 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 376 D C 0.000 176.342 176.300 0.070 0.000 2.045 376 D CA 0.000 54.053 54.000 0.088 0.000 0.868 376 D CB 0.000 40.833 40.800 0.056 0.000 0.688 377 M N -0.578 119.057 119.600 0.058 0.000 2.251 377 M HA 0.413 4.896 4.480 0.006 0.000 0.308 377 M C 0.966 177.271 176.300 0.009 0.000 0.967 377 M CA 0.661 55.981 55.300 0.033 0.000 1.103 377 M CB 0.852 33.468 32.600 0.028 0.000 1.815 377 M HN -0.077 8.213 8.290 -0.000 0.000 0.623 378 M N -2.130 117.488 119.600 0.030 0.000 2.180 378 M HA 0.317 4.800 4.480 0.006 0.000 0.266 378 M C -0.686 175.560 176.300 -0.090 0.000 1.200 378 M CA 0.153 55.440 55.300 -0.022 0.000 1.101 378 M CB 1.309 33.917 32.600 0.014 0.000 1.769 378 M HN -0.072 8.218 8.290 -0.000 0.000 0.609 379 F N 0.390 120.300 119.950 -0.067 0.000 2.397 379 F HA 0.307 4.837 4.527 0.005 0.000 0.331 379 F C 0.535 176.312 175.800 -0.038 0.000 1.090 379 F CA -0.495 57.466 58.000 -0.065 0.000 1.065 379 F CB 0.679 39.668 39.000 -0.020 0.000 1.184 379 F HN -0.005 8.295 8.300 -0.000 0.000 0.499 380 H N 1.986 121.173 119.070 0.194 0.000 2.897 380 H HA 0.029 4.588 4.556 0.005 0.000 0.347 380 H C 0.269 175.719 175.328 0.203 0.000 1.068 380 H CA -0.058 56.097 56.048 0.179 0.000 1.426 380 H CB 0.569 30.426 29.762 0.158 0.000 1.410 380 H HN 0.385 8.665 8.280 -0.000 0.000 0.597 381 K N 2.919 123.516 120.400 0.329 0.000 2.527 381 K HA -0.032 4.292 4.320 0.006 0.000 0.278 381 K C -0.708 176.027 176.600 0.225 0.000 0.981 381 K CA 0.033 56.435 56.287 0.192 0.000 1.009 381 K CB 0.215 32.788 32.500 0.121 0.000 0.895 381 K HN 0.491 8.741 8.250 -0.000 0.000 0.493 382 I N 3.381 123.974 120.570 0.038 0.000 2.330 382 I HA 0.164 4.337 4.170 0.006 0.000 0.286 382 I C -0.781 175.336 176.117 -0.000 0.000 1.025 382 I CA -0.636 60.702 61.300 0.063 0.000 1.197 382 I CB 0.636 38.624 38.000 -0.019 0.000 1.358 382 I HN 0.408 8.618 8.210 -0.000 0.000 0.467 383 Y N 6.976 127.218 120.300 -0.096 0.000 2.826 383 Y HA 0.579 5.132 4.550 0.006 0.000 0.371 383 Y C -0.114 175.768 175.900 -0.030 0.000 1.252 383 Y CA -0.540 57.507 58.100 -0.089 0.000 1.813 383 Y CB -0.224 38.095 38.460 -0.234 0.000 1.913 383 Y HN 0.494 8.774 8.280 -0.000 0.000 0.447 384 I N 1.281 121.915 120.570 0.107 0.000 2.686 384 I HA 0.315 4.488 4.170 0.006 0.000 0.295 384 I C -1.038 175.185 176.117 0.178 0.000 1.114 384 I CA -1.040 60.360 61.300 0.165 0.000 1.038 384 I CB 2.244 40.308 38.000 0.107 0.000 1.238 384 I HN 0.186 8.396 8.210 -0.000 0.000 0.420 385 Q N 4.594 124.553 119.800 0.264 0.000 2.321 385 Q HA 0.482 4.826 4.340 0.006 0.000 0.270 385 Q C -1.055 175.210 176.000 0.441 0.000 1.032 385 Q CA -1.084 54.904 55.803 0.309 0.000 0.784 385 Q CB 2.706 31.641 28.738 0.327 0.000 1.264 385 Q HN 0.468 8.738 8.270 -0.000 0.000 0.448 386 K N 2.510 123.127 120.400 0.363 0.000 2.436 386 K HA 0.082 4.405 4.320 0.006 0.000 0.275 386 K C -0.989 175.739 176.600 0.214 0.000 0.999 386 K CA 0.248 56.646 56.287 0.184 0.000 0.980 386 K CB 0.549 33.099 32.500 0.085 0.000 0.919 386 K HN 0.698 8.948 8.250 -0.000 0.000 0.484 387 H N 1.854 120.852 119.070 -0.121 0.000 2.930 387 H HA 0.235 4.794 4.556 0.006 0.000 0.371 387 H C -1.217 174.029 175.328 -0.137 0.000 1.169 387 H CA -0.944 55.044 56.048 -0.100 0.000 1.157 387 H CB 2.133 31.847 29.762 -0.080 0.000 1.789 387 H HN 0.620 8.900 8.280 -0.000 0.000 0.547 388 D N 1.218 121.571 120.400 -0.078 0.000 2.575 388 D HA 0.147 4.791 4.640 0.006 0.000 0.236 388 D C -0.319 175.858 176.300 -0.204 0.000 1.075 388 D CA -0.356 53.576 54.000 -0.114 0.000 0.860 388 D CB 1.685 42.434 40.800 -0.085 0.000 1.475 388 D HN 0.652 9.022 8.370 -0.000 0.000 0.474 389 N N 0.216 118.754 118.700 -0.270 0.000 2.771 389 N HA -0.147 4.596 4.740 0.006 0.000 0.249 389 N C -0.257 174.601 175.510 -1.087 0.000 1.069 389 N CA 0.330 53.014 53.050 -0.610 0.000 0.688 389 N CB -1.409 36.818 38.487 -0.433 0.000 0.928 389 N HN 0.251 8.631 8.380 -0.000 0.000 0.551 390 V N -2.354 117.185 119.914 -0.626 0.000 2.555 390 V HA 0.735 4.859 4.120 0.006 0.000 0.302 390 V C 0.453 176.459 176.094 -0.145 0.000 1.038 390 V CA -0.559 61.494 62.300 -0.412 0.000 0.887 390 V CB 2.236 33.945 31.823 -0.191 0.000 0.991 390 V HN 0.149 8.339 8.190 -0.000 0.000 0.434 391 S N 4.931 120.694 115.700 0.104 0.000 2.508 391 S HA 0.783 5.256 4.470 0.006 0.000 0.284 391 S C -0.406 174.192 174.600 -0.003 0.000 1.192 391 S CA -0.267 57.957 58.200 0.040 0.000 1.070 391 S CB 0.993 64.194 63.200 0.002 0.000 1.004 391 S HN 0.672 8.982 8.310 -0.000 0.000 0.493 392 I N 2.778 123.356 120.570 0.013 0.000 2.474 392 I HA 0.523 4.696 4.170 0.006 0.000 0.294 392 I C -0.516 175.647 176.117 0.076 0.000 1.005 392 I CA -0.317 61.008 61.300 0.042 0.000 1.113 392 I CB 1.551 39.621 38.000 0.117 0.000 1.289 392 I HN 0.485 8.695 8.210 -0.000 0.000 0.436 393 L N 5.730 126.962 121.223 0.015 0.000 2.362 393 L HA 0.687 5.030 4.340 0.006 0.000 0.271 393 L C -1.672 175.184 176.870 -0.023 0.000 1.002 393 L CA -0.332 54.519 54.840 0.019 0.000 0.818 393 L CB 1.452 43.462 42.059 -0.082 0.000 1.298 393 L HN 0.377 8.607 8.230 -0.000 0.000 0.420 394 F N 2.913 122.825 119.950 -0.063 0.000 2.576 394 F HA 0.852 5.382 4.527 0.006 0.000 0.313 394 F C -0.045 175.726 175.800 -0.049 0.000 1.078 394 F CA -0.394 57.565 58.000 -0.069 0.000 0.921 394 F CB 2.345 41.267 39.000 -0.129 0.000 1.232 394 F HN 0.517 8.817 8.300 -0.000 0.000 0.459 395 A N 2.116 125.018 122.820 0.138 0.000 2.547 395 A HA 0.658 4.981 4.320 0.006 0.000 0.297 395 A C -1.963 175.726 177.584 0.175 0.000 1.056 395 A CA -0.523 51.587 52.037 0.121 0.000 0.688 395 A CB 1.822 20.849 19.000 0.045 0.000 1.282 395 A HN 0.635 8.785 8.150 -0.000 0.000 0.400 396 D N 0.285 120.779 120.400 0.157 0.000 2.523 396 D HA 0.621 5.264 4.640 0.006 0.000 0.236 396 D C -0.798 175.604 176.300 0.169 0.000 1.094 396 D CA -0.313 53.783 54.000 0.160 0.000 0.942 396 D CB 1.347 42.210 40.800 0.105 0.000 1.447 396 D HN 0.303 8.673 8.370 -0.000 0.000 0.479 397 I N 2.169 122.838 120.570 0.165 0.000 2.306 397 I HA 0.228 4.402 4.170 0.006 0.000 0.288 397 I C 0.379 176.602 176.117 0.177 0.000 1.036 397 I CA -0.532 60.880 61.300 0.186 0.000 1.221 397 I CB 0.388 38.525 38.000 0.228 0.000 1.385 397 I HN 0.429 8.639 8.210 -0.000 0.000 0.472 398 E N 4.308 124.594 120.200 0.143 0.000 2.452 398 E HA 0.260 4.614 4.350 0.006 0.000 0.261 398 E C 1.170 177.847 176.600 0.128 0.000 0.987 398 E CA 0.868 57.340 56.400 0.119 0.000 0.926 398 E CB 0.462 30.217 29.700 0.093 0.000 0.934 398 E HN 0.822 9.182 8.360 -0.000 0.000 0.452 399 G N 4.332 113.203 108.800 0.117 0.000 2.356 399 G HA2 -0.328 3.635 3.960 0.006 0.000 0.296 399 G HA3 -0.328 3.635 3.960 0.006 0.000 0.296 399 G C 0.355 175.322 174.900 0.112 0.000 1.022 399 G CA 0.611 45.769 45.100 0.096 0.000 0.961 399 G HN 0.644 8.934 8.290 -0.000 0.000 0.510 400 F N 1.167 121.133 119.950 0.027 0.000 2.134 400 F HA -0.109 4.421 4.527 0.005 0.000 0.299 400 F C 2.683 178.491 175.800 0.013 0.000 1.097 400 F CA 2.489 60.501 58.000 0.020 0.000 1.264 400 F CB -0.358 38.663 39.000 0.034 0.000 1.001 400 F HN 0.290 8.590 8.300 -0.000 0.000 0.479 401 T N -1.852 112.731 114.554 0.048 0.000 3.025 401 T HA -0.126 4.227 4.350 0.006 0.000 0.270 401 T C 1.950 176.566 174.700 -0.140 0.000 1.126 401 T CA 1.126 63.192 62.100 -0.057 0.000 1.105 401 T CB -0.778 68.146 68.868 0.092 0.000 0.884 401 T HN 0.313 8.553 8.240 -0.000 0.000 0.522 402 S N 1.615 117.241 115.700 -0.123 0.000 2.368 402 S HA 0.058 4.532 4.470 0.006 0.000 0.224 402 S C 1.806 176.307 174.600 -0.166 0.000 1.029 402 S CA 0.608 58.745 58.200 -0.106 0.000 0.988 402 S CB -0.515 62.648 63.200 -0.061 0.000 0.838 402 S HN 0.331 8.641 8.310 -0.000 0.000 0.462 403 L N 1.985 123.049 121.223 -0.266 0.000 2.027 403 L HA 0.037 4.380 4.340 0.006 0.000 0.206 403 L C 2.535 179.190 176.870 -0.359 0.000 1.074 403 L CA 1.643 56.296 54.840 -0.312 0.000 0.745 403 L CB -0.944 40.882 42.059 -0.388 0.000 0.898 403 L HN 0.270 8.500 8.230 -0.000 0.000 0.433 404 A N -0.753 121.736 122.820 -0.552 0.000 1.917 404 A HA -0.297 4.027 4.320 0.006 0.000 0.219 404 A C 2.459 179.942 177.584 -0.169 0.000 1.182 404 A CA 2.484 54.289 52.037 -0.386 0.000 0.633 404 A CB -1.251 17.543 19.000 -0.344 0.000 0.819 404 A HN 0.661 8.811 8.150 -0.000 0.000 0.448 405 S N -1.618 114.001 115.700 -0.135 0.000 2.453 405 S HA -0.135 4.338 4.470 0.006 0.000 0.231 405 S C 1.878 176.435 174.600 -0.073 0.000 1.005 405 S CA 1.164 59.319 58.200 -0.076 0.000 0.949 405 S CB -0.230 62.937 63.200 -0.056 0.000 0.774 405 S HN 0.518 8.828 8.310 -0.000 0.000 0.510 406 Q N 0.621 120.363 119.800 -0.097 0.000 2.049 406 Q HA 0.140 4.484 4.340 0.006 0.000 0.198 406 Q C 0.616 176.576 176.000 -0.067 0.000 0.971 406 Q CA 0.809 56.564 55.803 -0.079 0.000 0.833 406 Q CB -0.413 28.270 28.738 -0.092 0.000 0.896 406 Q HN 0.661 8.931 8.270 -0.000 0.000 0.434 407 C N 1.289 120.542 119.300 -0.079 0.000 2.435 407 C HA 0.487 4.951 4.460 0.006 0.000 0.333 407 C C 0.349 175.312 174.990 -0.045 0.000 1.202 407 C CA -1.283 57.698 59.018 -0.061 0.000 1.830 407 C CB 1.038 28.736 27.740 -0.070 0.000 2.326 407 C HN 0.363 8.593 8.230 -0.000 0.000 0.507 408 T N 0.430 114.966 114.554 -0.030 0.000 2.934 408 T HA 0.295 4.649 4.350 0.006 0.000 0.306 408 T C 1.345 176.038 174.700 -0.012 0.000 1.042 408 T CA 0.219 62.309 62.100 -0.018 0.000 1.145 408 T CB 0.499 69.359 68.868 -0.013 0.000 0.982 408 T HN 1.012 9.252 8.240 -0.000 0.000 0.544 409 A N 1.989 124.808 122.820 -0.001 0.000 2.082 409 A HA -0.316 4.007 4.320 0.006 0.000 0.224 409 A C 2.329 179.921 177.584 0.013 0.000 1.179 409 A CA 2.413 54.457 52.037 0.013 0.000 0.670 409 A CB -0.923 18.089 19.000 0.020 0.000 0.817 409 A HN 0.868 9.018 8.150 -0.000 0.000 0.475 410 Q N -0.422 119.380 119.800 0.004 0.000 1.961 410 Q HA -0.107 4.237 4.340 0.006 0.000 0.197 410 Q C 1.956 177.954 176.000 -0.004 0.000 0.977 410 Q CA 1.809 57.613 55.803 0.003 0.000 0.830 410 Q CB -0.273 28.464 28.738 -0.001 0.000 0.896 410 Q HN 0.849 9.119 8.270 -0.000 0.000 0.437 411 E N 0.271 120.463 120.200 -0.013 0.000 2.401 411 E HA -0.167 4.186 4.350 0.006 0.000 0.199 411 E C 1.641 178.222 176.600 -0.031 0.000 1.023 411 E CA 0.559 56.946 56.400 -0.023 0.000 0.859 411 E CB -0.244 29.441 29.700 -0.026 0.000 0.780 411 E HN 0.255 8.615 8.360 -0.000 0.000 0.523 412 L N 1.203 122.411 121.223 -0.026 0.000 1.971 412 L HA -0.088 4.255 4.340 0.006 0.000 0.208 412 L C 2.310 179.176 176.870 -0.007 0.000 1.083 412 L CA 1.277 56.100 54.840 -0.029 0.000 0.753 412 L CB -1.018 41.029 42.059 -0.019 0.000 0.893 412 L HN 0.191 8.421 8.230 -0.000 0.000 0.436 413 V N 0.555 120.480 119.914 0.020 0.000 2.313 413 V HA -0.465 3.658 4.120 0.006 0.000 0.261 413 V C 2.869 178.965 176.094 0.002 0.000 1.096 413 V CA 2.623 64.941 62.300 0.030 0.000 1.090 413 V CB -0.470 31.373 31.823 0.033 0.000 0.683 413 V HN 0.490 8.680 8.190 -0.000 0.000 0.452 414 M N -0.866 118.725 119.600 -0.015 0.000 2.059 414 M HA -0.182 4.301 4.480 0.006 0.000 0.259 414 M C 2.269 178.532 176.300 -0.062 0.000 1.072 414 M CA 2.625 57.906 55.300 -0.032 0.000 1.117 414 M CB -0.653 31.929 32.600 -0.031 0.000 1.320 414 M HN 0.538 8.828 8.290 -0.000 0.000 0.408 415 T N 0.990 115.499 114.554 -0.074 0.000 2.720 415 T HA -0.202 4.151 4.350 0.006 0.000 0.268 415 T C 1.661 176.255 174.700 -0.177 0.000 1.037 415 T CA 1.499 63.532 62.100 -0.111 0.000 1.144 415 T CB -0.664 68.144 68.868 -0.100 0.000 0.864 415 T HN 0.380 8.620 8.240 -0.000 0.000 0.444 416 L N 1.516 122.643 121.223 -0.160 0.000 1.961 416 L HA -0.103 4.240 4.340 0.006 0.000 0.210 416 L C 2.481 179.190 176.870 -0.268 0.000 1.072 416 L CA 1.896 56.566 54.840 -0.285 0.000 0.749 416 L CB -0.573 41.424 42.059 -0.103 0.000 0.889 416 L HN 0.139 8.369 8.230 -0.000 0.000 0.432 417 N N -0.330 118.331 118.700 -0.065 0.000 2.258 417 N HA -0.274 4.470 4.740 0.006 0.000 0.187 417 N C 1.605 177.083 175.510 -0.053 0.000 1.012 417 N CA 1.587 54.641 53.050 0.008 0.000 0.870 417 N CB -0.066 38.434 38.487 0.021 0.000 0.977 417 N HN 0.471 8.851 8.380 -0.000 0.000 0.434 418 E N 0.088 120.218 120.200 -0.116 0.000 1.992 418 E HA -0.144 4.209 4.350 0.006 0.000 0.202 418 E C 1.824 178.294 176.600 -0.216 0.000 1.007 418 E CA 1.193 57.509 56.400 -0.140 0.000 0.857 418 E CB -0.864 28.747 29.700 -0.148 0.000 0.796 418 E HN 0.277 8.637 8.360 -0.000 0.000 0.486 419 L N 0.027 121.034 121.223 -0.359 0.000 1.997 419 L HA -0.211 4.132 4.340 0.006 0.000 0.216 419 L C 2.260 178.737 176.870 -0.655 0.000 1.074 419 L CA 1.873 56.352 54.840 -0.602 0.000 0.763 419 L CB -0.848 40.738 42.059 -0.788 0.000 0.890 419 L HN 0.252 8.482 8.230 -0.000 0.000 0.434 420 F N 0.057 119.703 119.950 -0.508 0.000 2.095 420 F HA -0.205 4.325 4.527 0.005 0.000 0.298 420 F C 2.588 178.228 175.800 -0.268 0.000 1.104 420 F CA 1.100 58.840 58.000 -0.433 0.000 1.232 420 F CB -1.612 37.198 39.000 -0.317 0.000 0.987 420 F HN 0.246 8.546 8.300 -0.000 0.000 0.475 421 A N -0.710 122.120 122.820 0.016 0.000 2.015 421 A HA -0.149 4.174 4.320 0.006 0.000 0.219 421 A C 2.406 179.998 177.584 0.014 0.000 1.163 421 A CA 1.089 53.133 52.037 0.013 0.000 0.646 421 A CB -0.439 18.562 19.000 0.001 0.000 0.806 421 A HN 0.102 8.252 8.150 -0.000 0.000 0.448 422 R N -0.950 119.525 120.500 -0.042 0.000 2.062 422 R HA -0.039 4.305 4.340 0.006 0.000 0.229 422 R C 1.759 178.148 176.300 0.149 0.000 1.128 422 R CA 1.082 57.178 56.100 -0.007 0.000 0.960 422 R CB -0.931 29.311 30.300 -0.097 0.000 0.855 422 R HN 0.504 8.774 8.270 -0.000 0.000 0.432 423 F N 1.532 121.511 119.950 0.047 0.000 2.065 423 F HA -0.227 4.303 4.527 0.005 0.000 0.298 423 F C 2.147 178.038 175.800 0.152 0.000 1.112 423 F CA 1.429 59.496 58.000 0.111 0.000 1.212 423 F CB -1.230 37.796 39.000 0.042 0.000 0.975 423 F HN 0.090 8.390 8.300 -0.000 0.000 0.476 424 D N -0.398 120.176 120.400 0.290 0.000 2.239 424 D HA -0.200 4.443 4.640 0.006 0.000 0.202 424 D C 2.224 178.610 176.300 0.144 0.000 0.993 424 D CA 1.358 55.488 54.000 0.217 0.000 0.874 424 D CB -0.097 40.769 40.800 0.111 0.000 0.922 424 D HN 0.244 8.614 8.370 -0.000 0.000 0.464 425 K N -0.483 119.996 120.400 0.130 0.000 2.078 425 K HA 0.043 4.367 4.320 0.006 0.000 0.203 425 K C 2.013 178.660 176.600 0.077 0.000 1.043 425 K CA 0.299 56.634 56.287 0.080 0.000 0.960 425 K CB 0.011 32.547 32.500 0.060 0.000 0.761 425 K HN 0.035 8.285 8.250 -0.000 0.000 0.448 426 L N 1.197 122.493 121.223 0.122 0.000 2.042 426 L HA -0.187 4.156 4.340 0.006 0.000 0.210 426 L C 2.540 179.452 176.870 0.070 0.000 1.076 426 L CA 1.393 56.295 54.840 0.103 0.000 0.749 426 L CB -0.809 41.343 42.059 0.155 0.000 0.893 426 L HN 0.271 8.501 8.230 -0.000 0.000 0.432 427 A N 0.567 123.444 122.820 0.095 0.000 1.893 427 A HA -0.409 3.914 4.320 0.006 0.000 0.222 427 A C 2.540 180.121 177.584 -0.005 0.000 1.309 427 A CA 3.087 55.154 52.037 0.049 0.000 0.681 427 A CB -1.292 17.752 19.000 0.074 0.000 0.842 427 A HN 0.467 8.617 8.150 -0.000 0.000 0.468 428 A N -1.014 121.796 122.820 -0.017 0.000 1.902 428 A HA -0.180 4.144 4.320 0.006 0.000 0.217 428 A C 1.915 179.397 177.584 -0.170 0.000 1.181 428 A CA 1.788 53.779 52.037 -0.078 0.000 0.623 428 A CB -0.645 18.327 19.000 -0.046 0.000 0.818 428 A HN 0.714 8.864 8.150 -0.000 0.000 0.443 429 E N 0.167 120.305 120.200 -0.102 0.000 2.023 429 E HA -0.189 4.165 4.350 0.006 0.000 0.196 429 E C 1.241 177.745 176.600 -0.160 0.000 1.003 429 E CA 1.313 57.645 56.400 -0.113 0.000 0.809 429 E CB -0.318 29.371 29.700 -0.019 0.000 0.755 429 E HN 0.565 8.925 8.360 -0.000 0.000 0.449 430 N N 0.294 118.970 118.700 -0.041 0.000 2.521 430 N HA -0.072 4.671 4.740 0.006 0.000 0.188 430 N C -0.463 175.142 175.510 0.158 0.000 1.146 430 N CA 0.552 53.647 53.050 0.075 0.000 0.893 430 N CB 0.117 38.650 38.487 0.076 0.000 0.975 430 N HN 0.304 8.684 8.380 -0.000 0.000 0.451 431 H N -1.775 117.311 119.070 0.027 0.000 2.931 431 H HA -0.122 4.438 4.556 0.005 0.000 0.290 431 H C -0.612 174.720 175.328 0.007 0.000 1.264 431 H CA 0.340 56.401 56.048 0.021 0.000 1.140 431 H CB -2.107 27.674 29.762 0.032 0.000 1.343 431 H HN 0.264 8.544 8.280 -0.000 0.000 0.403 432 C N 1.610 120.941 119.300 0.050 0.000 2.319 432 C HA 0.355 4.818 4.460 0.006 0.000 0.323 432 C C 1.011 175.986 174.990 -0.026 0.000 1.277 432 C CA -1.170 57.849 59.018 0.003 0.000 1.517 432 C CB 1.413 29.130 27.740 -0.038 0.000 2.206 432 C HN 0.378 8.608 8.230 -0.000 0.000 0.486 433 L N 4.995 126.202 121.223 -0.028 0.000 2.500 433 L HA 0.197 4.540 4.340 0.006 0.000 0.272 433 L C 0.891 177.696 176.870 -0.109 0.000 1.149 433 L CA 0.912 55.731 54.840 -0.035 0.000 0.897 433 L CB -0.059 42.010 42.059 0.018 0.000 1.178 433 L HN 0.839 9.069 8.230 -0.000 0.000 0.473 434 R N 4.799 125.230 120.500 -0.115 0.000 2.594 434 R HA 0.156 4.499 4.340 0.006 0.000 0.272 434 R C 0.401 176.523 176.300 -0.297 0.000 1.074 434 R CA -0.549 55.410 56.100 -0.235 0.000 1.105 434 R CB 0.867 31.121 30.300 -0.076 0.000 1.008 434 R HN 0.621 8.891 8.270 -0.000 0.000 0.472 435 I N 1.704 121.912 120.570 -0.603 0.000 3.313 435 I HA 0.215 4.389 4.170 0.006 0.000 0.233 435 I C 0.277 176.050 176.117 -0.573 0.000 1.050 435 I CA 0.809 61.676 61.300 -0.722 0.000 1.499 435 I CB -1.087 36.117 38.000 -1.326 0.000 1.373 435 I HN 0.562 8.772 8.210 -0.000 0.000 0.458 436 K N -0.252 119.683 120.400 -0.774 0.000 2.533 436 K HA 0.632 4.955 4.320 0.006 0.000 0.272 436 K C -1.561 174.987 176.600 -0.088 0.000 0.985 436 K CA -0.601 55.522 56.287 -0.274 0.000 0.876 436 K CB 2.901 35.358 32.500 -0.073 0.000 1.452 436 K HN -0.084 8.166 8.250 -0.000 0.000 0.439 437 I N 1.927 122.477 120.570 -0.034 0.000 2.404 437 I HA 0.311 4.484 4.170 0.006 0.000 0.293 437 I C -0.788 175.335 176.117 0.012 0.000 0.992 437 I CA -0.297 60.955 61.300 -0.080 0.000 1.149 437 I CB 1.223 39.041 38.000 -0.304 0.000 1.315 437 I HN 0.278 8.488 8.210 -0.000 0.000 0.446 438 L N 6.842 128.094 121.223 0.049 0.000 2.581 438 L HA 0.576 4.919 4.340 0.006 0.000 0.241 438 L C 0.908 177.797 176.870 0.031 0.000 1.265 438 L CA -0.393 54.479 54.840 0.054 0.000 0.954 438 L CB 0.213 42.313 42.059 0.068 0.000 1.269 438 L HN 0.964 9.194 8.230 -0.000 0.000 0.475 439 G N 2.073 110.891 108.800 0.031 0.000 2.557 439 G HA2 -0.372 3.591 3.960 0.006 0.000 0.292 439 G HA3 -0.372 3.591 3.960 0.006 0.000 0.292 439 G C 0.548 175.448 174.900 -0.000 0.000 1.162 439 G CA 0.438 45.536 45.100 -0.002 0.000 0.964 439 G HN 0.736 9.026 8.290 -0.000 0.000 0.541 440 D N 0.792 121.083 120.400 -0.182 0.000 2.325 440 D HA 0.198 4.841 4.640 0.006 0.000 0.234 440 D C 0.572 176.930 176.300 0.097 0.000 1.122 440 D CA 0.719 54.589 54.000 -0.217 0.000 0.850 440 D CB -0.390 39.904 40.800 -0.842 0.000 0.921 440 D HN 0.642 9.012 8.370 -0.000 0.000 0.513 441 C N 0.887 120.265 119.300 0.129 0.000 2.345 441 C HA 0.580 5.043 4.460 0.006 0.000 0.323 441 C C -0.961 174.148 174.990 0.198 0.000 1.276 441 C CA -0.754 58.366 59.018 0.171 0.000 1.543 441 C CB -0.272 27.529 27.740 0.102 0.000 2.211 441 C HN 0.378 8.608 8.230 -0.000 0.000 0.493 442 Y N 5.476 125.801 120.300 0.042 0.000 2.487 442 Y HA 0.791 5.344 4.550 0.005 0.000 0.337 442 Y C -0.799 175.080 175.900 -0.035 0.000 1.076 442 Y CA -0.832 57.219 58.100 -0.080 0.000 1.115 442 Y CB 1.625 40.068 38.460 -0.028 0.000 1.235 442 Y HN 0.791 9.071 8.280 -0.000 0.000 0.468 443 Y N 2.665 122.435 120.300 -0.883 0.000 2.565 443 Y HA 0.608 5.162 4.550 0.007 0.000 0.330 443 Y C -1.387 173.951 175.900 -0.936 0.000 1.150 443 Y CA -1.927 55.559 58.100 -1.023 0.000 1.055 443 Y CB 0.268 37.860 38.460 -1.447 0.000 1.337 443 Y HN 0.860 9.140 8.280 -0.000 0.000 0.457 444 C N 1.410 120.279 119.300 -0.718 0.000 3.335 444 C HA 0.979 5.443 4.460 0.006 0.000 0.356 444 C C -1.161 173.634 174.990 -0.326 0.000 1.570 444 C CA -0.819 57.870 59.018 -0.549 0.000 1.271 444 C CB 1.594 29.047 27.740 -0.479 0.000 1.873 444 C HN 1.350 9.580 8.230 -0.000 0.000 0.439 445 V N 0.114 119.896 119.914 -0.220 0.000 3.204 445 V HA 0.800 4.924 4.120 0.006 0.000 0.298 445 V C -1.126 174.929 176.094 -0.065 0.000 1.328 445 V CA 0.287 62.507 62.300 -0.134 0.000 1.035 445 V CB 2.267 33.996 31.823 -0.157 0.000 1.095 445 V HN 1.487 9.677 8.190 -0.000 0.000 0.442 446 S N 2.663 118.350 115.700 -0.022 0.000 2.707 446 S HA 0.753 5.226 4.470 0.006 0.000 0.303 446 S C 0.309 174.926 174.600 0.028 0.000 1.132 446 S CA 0.675 58.891 58.200 0.027 0.000 1.046 446 S CB 0.854 64.088 63.200 0.056 0.000 1.004 446 S HN 2.423 10.733 8.310 -0.000 0.000 0.483 447 G N 3.543 112.352 108.800 0.014 0.000 2.370 447 G HA2 -0.031 3.932 3.960 0.006 0.000 0.174 447 G HA3 -0.031 3.932 3.960 0.006 0.000 0.174 447 G C -0.538 174.380 174.900 0.029 0.000 1.002 447 G CA -0.352 44.734 45.100 -0.023 0.000 0.730 447 G HN 0.677 8.967 8.290 -0.000 0.000 0.497 448 L N 1.147 122.387 121.223 0.028 0.000 2.342 448 L HA 0.503 4.847 4.340 0.006 0.000 0.271 448 L C -1.112 175.791 176.870 0.054 0.000 1.008 448 L CA -2.125 52.746 54.840 0.051 0.000 0.818 448 L CB 2.484 44.563 42.059 0.033 0.000 1.296 448 L HN -0.096 8.134 8.230 -0.000 0.000 0.427 449 P HA 0.036 4.456 4.420 -0.000 0.000 0.240 449 P C 0.017 177.407 177.300 0.149 0.000 1.190 449 P CA 0.683 63.824 63.100 0.069 0.000 0.781 449 P CB 0.872 32.569 31.700 -0.005 0.000 0.931 450 E N -0.042 120.217 120.200 0.098 0.000 2.248 450 E HA 0.527 4.880 4.350 0.006 0.000 0.267 450 E C -0.598 176.034 176.600 0.053 0.000 0.877 450 E CA -0.954 55.494 56.400 0.080 0.000 0.759 450 E CB 2.885 32.615 29.700 0.050 0.000 1.182 450 E HN -0.050 8.310 8.360 -0.000 0.000 0.418 451 A N 3.608 126.443 122.820 0.025 0.000 2.492 451 A HA 0.309 4.632 4.320 0.006 0.000 0.236 451 A C 0.282 177.864 177.584 -0.002 0.000 1.078 451 A CA 0.363 52.395 52.037 -0.009 0.000 0.773 451 A CB 0.452 19.427 19.000 -0.041 0.000 1.023 451 A HN 0.586 8.736 8.150 -0.000 0.000 0.504 452 R N 0.263 120.758 120.500 -0.007 0.000 2.594 452 R HA 0.495 4.839 4.340 0.006 0.000 0.265 452 R C 0.395 176.738 176.300 0.071 0.000 1.070 452 R CA -0.013 56.100 56.100 0.021 0.000 0.909 452 R CB 1.412 31.722 30.300 0.017 0.000 1.243 452 R HN 0.822 9.092 8.270 -0.000 0.000 0.455 453 A N 2.136 125.002 122.820 0.076 0.000 1.930 453 A HA -0.038 4.285 4.320 0.006 0.000 0.215 453 A C 0.865 178.531 177.584 0.137 0.000 1.176 453 A CA 1.419 53.530 52.037 0.125 0.000 0.632 453 A CB -0.205 18.848 19.000 0.088 0.000 0.819 453 A HN 0.788 8.938 8.150 -0.000 0.000 0.445 454 D N -0.839 119.622 120.400 0.101 0.000 2.371 454 D HA -0.006 4.637 4.640 0.006 0.000 0.234 454 D C 1.408 177.725 176.300 0.028 0.000 1.049 454 D CA 0.960 55.041 54.000 0.136 0.000 0.907 454 D CB -0.425 40.437 40.800 0.103 0.000 0.891 454 D HN 0.855 9.225 8.370 -0.000 0.000 0.531 455 H N -0.295 118.748 119.070 -0.046 0.000 2.321 455 H HA -0.201 4.358 4.556 0.005 0.000 0.295 455 H C 1.921 177.184 175.328 -0.109 0.000 1.102 455 H CA 1.978 57.973 56.048 -0.089 0.000 1.266 455 H CB -0.396 29.279 29.762 -0.146 0.000 1.363 455 H HN 0.060 8.340 8.280 -0.000 0.000 0.492 456 A N 0.957 123.265 122.820 -0.854 0.000 1.858 456 A HA -0.237 4.087 4.320 0.006 0.000 0.216 456 A C 2.152 179.581 177.584 -0.259 0.000 1.190 456 A CA 1.758 53.442 52.037 -0.588 0.000 0.617 456 A CB -1.283 17.341 19.000 -0.625 0.000 0.827 456 A HN 0.776 8.926 8.150 -0.000 0.000 0.443 457 H N -1.205 117.812 119.070 -0.088 0.000 2.426 457 H HA -0.202 4.357 4.556 0.006 0.000 0.298 457 H C 2.255 177.603 175.328 0.033 0.000 1.107 457 H CA 1.342 57.413 56.048 0.038 0.000 1.298 457 H CB -0.355 29.466 29.762 0.098 0.000 1.377 457 H HN 0.562 8.842 8.280 -0.000 0.000 0.519 458 C N -0.418 118.957 119.300 0.125 0.000 2.442 458 C HA -0.177 4.287 4.460 0.006 0.000 0.279 458 C C 2.991 178.013 174.990 0.053 0.000 1.237 458 C CA 0.692 59.774 59.018 0.108 0.000 1.722 458 C CB -0.824 26.982 27.740 0.109 0.000 2.056 458 C HN 0.709 8.939 8.230 -0.000 0.000 0.469 459 C N 0.790 120.091 119.300 0.002 0.000 2.410 459 C HA -0.061 4.402 4.460 0.006 0.000 0.281 459 C C 2.662 177.628 174.990 -0.039 0.000 1.318 459 C CA 1.100 60.101 59.018 -0.029 0.000 1.776 459 C CB -1.409 26.304 27.740 -0.046 0.000 1.942 459 C HN 0.562 8.792 8.230 -0.000 0.000 0.508 460 V N 0.501 120.382 119.914 -0.055 0.000 2.229 460 V HA -0.164 3.959 4.120 0.006 0.000 0.243 460 V C 2.493 178.580 176.094 -0.013 0.000 1.042 460 V CA 1.769 64.007 62.300 -0.103 0.000 1.000 460 V CB -0.856 30.807 31.823 -0.266 0.000 0.637 460 V HN 0.357 8.547 8.190 -0.000 0.000 0.446 461 E N -0.208 120.033 120.200 0.068 0.000 2.273 461 E HA -0.249 4.104 4.350 0.006 0.000 0.198 461 E C 1.898 178.538 176.600 0.068 0.000 1.002 461 E CA 1.450 57.912 56.400 0.104 0.000 0.828 461 E CB -0.441 29.343 29.700 0.141 0.000 0.747 461 E HN 0.595 8.955 8.360 -0.000 0.000 0.491 462 M N -0.033 119.590 119.600 0.038 0.000 2.064 462 M HA -0.025 4.458 4.480 0.006 0.000 0.260 462 M C 2.089 178.383 176.300 -0.010 0.000 1.073 462 M CA 2.323 57.630 55.300 0.011 0.000 1.124 462 M CB -1.090 31.497 32.600 -0.022 0.000 1.326 462 M HN -0.003 8.287 8.290 -0.000 0.000 0.410 463 G N 0.512 109.298 108.800 -0.023 0.000 2.491 463 G HA2 -0.251 3.712 3.960 0.006 0.000 0.218 463 G HA3 -0.251 3.712 3.960 0.006 0.000 0.218 463 G C 1.516 176.423 174.900 0.011 0.000 1.180 463 G CA 1.432 46.518 45.100 -0.024 0.000 0.774 463 G HN 0.468 8.758 8.290 -0.000 0.000 0.562 464 M N 1.003 120.620 119.600 0.030 0.000 2.405 464 M HA -0.168 4.315 4.480 0.006 0.000 0.256 464 M C 2.002 178.344 176.300 0.069 0.000 1.067 464 M CA 1.774 57.109 55.300 0.059 0.000 1.073 464 M CB -1.186 31.465 32.600 0.084 0.000 1.273 464 M HN 0.187 8.477 8.290 -0.000 0.000 0.443 465 D N -0.810 119.634 120.400 0.073 0.000 2.264 465 D HA -0.068 4.576 4.640 0.006 0.000 0.208 465 D C 2.068 178.451 176.300 0.137 0.000 0.966 465 D CA 0.902 54.961 54.000 0.098 0.000 0.864 465 D CB -0.077 40.783 40.800 0.101 0.000 0.933 465 D HN 0.447 8.817 8.370 -0.000 0.000 0.499 466 M N -0.280 119.380 119.600 0.100 0.000 2.156 466 M HA -0.081 4.403 4.480 0.006 0.000 0.264 466 M C 1.962 178.393 176.300 0.219 0.000 1.067 466 M CA 0.983 56.366 55.300 0.139 0.000 1.131 466 M CB -0.035 32.440 32.600 -0.207 0.000 1.368 466 M HN -0.023 8.267 8.290 -0.000 0.000 0.416 467 I N -0.638 120.009 120.570 0.129 0.000 2.353 467 I HA -0.168 4.005 4.170 0.006 0.000 0.248 467 I C 2.408 178.596 176.117 0.117 0.000 1.119 467 I CA 1.035 62.410 61.300 0.124 0.000 1.417 467 I CB -0.770 37.283 38.000 0.088 0.000 1.078 467 I HN 0.223 8.433 8.210 -0.000 0.000 0.421 468 E N 1.642 121.908 120.200 0.109 0.000 2.023 468 E HA -0.276 4.077 4.350 0.006 0.000 0.196 468 E C 2.377 179.041 176.600 0.106 0.000 1.003 468 E CA 1.866 58.322 56.400 0.094 0.000 0.809 468 E CB -0.300 29.452 29.700 0.087 0.000 0.755 468 E HN 0.465 8.825 8.360 -0.000 0.000 0.449 469 A N 1.283 124.195 122.820 0.154 0.000 1.859 469 A HA -0.233 4.090 4.320 0.006 0.000 0.217 469 A C 2.344 179.990 177.584 0.104 0.000 1.198 469 A CA 1.933 54.062 52.037 0.153 0.000 0.629 469 A CB -0.903 18.269 19.000 0.287 0.000 0.830 469 A HN 0.377 8.527 8.150 -0.000 0.000 0.446 470 I N 0.164 120.835 120.570 0.168 0.000 2.423 470 I HA -0.181 3.992 4.170 0.006 0.000 0.254 470 I C 2.211 178.364 176.117 0.060 0.000 1.151 470 I CA 1.898 63.263 61.300 0.108 0.000 1.421 470 I CB -0.152 37.958 38.000 0.184 0.000 1.079 470 I HN 0.224 8.434 8.210 -0.000 0.000 0.431 471 S N 0.448 116.187 115.700 0.065 0.000 2.399 471 S HA -0.118 4.355 4.470 0.006 0.000 0.231 471 S C 1.887 176.500 174.600 0.022 0.000 1.022 471 S CA 1.455 59.681 58.200 0.044 0.000 0.983 471 S CB -0.492 62.736 63.200 0.047 0.000 0.803 471 S HN 0.492 8.802 8.310 -0.000 0.000 0.480 472 L N 0.888 122.120 121.223 0.016 0.000 2.012 472 L HA -0.081 4.262 4.340 0.006 0.000 0.210 472 L C 2.221 179.081 176.870 -0.016 0.000 1.073 472 L CA 0.947 55.785 54.840 -0.002 0.000 0.748 472 L CB -0.717 41.336 42.059 -0.010 0.000 0.891 472 L HN 0.190 8.420 8.230 -0.000 0.000 0.431 473 V N -0.455 119.443 119.914 -0.026 0.000 2.970 473 V HA -0.195 3.929 4.120 0.006 0.000 0.260 473 V C 2.582 178.660 176.094 -0.026 0.000 1.100 473 V CA 1.283 63.558 62.300 -0.041 0.000 1.122 473 V CB -0.585 31.196 31.823 -0.069 0.000 0.721 473 V HN 0.373 8.563 8.190 -0.000 0.000 0.483 474 R N -0.073 120.422 120.500 -0.007 0.000 2.062 474 R HA -0.128 4.215 4.340 0.006 0.000 0.226 474 R C 2.334 178.630 176.300 -0.007 0.000 1.125 474 R CA 1.379 57.477 56.100 -0.002 0.000 0.966 474 R CB -0.014 30.293 30.300 0.012 0.000 0.861 474 R HN 0.423 8.693 8.270 -0.000 0.000 0.433 475 E N 0.102 120.298 120.200 -0.005 0.000 2.051 475 E HA -0.148 4.206 4.350 0.006 0.000 0.192 475 E C 1.772 178.363 176.600 -0.015 0.000 0.991 475 E CA 1.542 57.938 56.400 -0.007 0.000 0.799 475 E CB 0.035 29.732 29.700 -0.004 0.000 0.748 475 E HN 0.287 8.647 8.360 -0.000 0.000 0.449 476 M N -0.387 119.201 119.600 -0.021 0.000 2.557 476 M HA -0.048 4.435 4.480 0.006 0.000 0.259 476 M C 1.062 177.342 176.300 -0.033 0.000 1.086 476 M CA 0.967 56.250 55.300 -0.028 0.000 1.096 476 M CB 0.179 32.758 32.600 -0.035 0.000 1.424 476 M HN 0.103 8.393 8.290 -0.000 0.000 0.488 477 T N -1.535 112.999 114.554 -0.033 0.000 3.286 477 T HA 0.335 4.688 4.350 0.006 0.000 0.237 477 T C 1.371 176.054 174.700 -0.029 0.000 0.969 477 T CA 0.879 62.957 62.100 -0.036 0.000 1.298 477 T CB 0.620 69.460 68.868 -0.047 0.000 1.053 477 T HN 0.442 8.682 8.240 -0.000 0.000 0.402 478 G N 0.641 109.427 108.800 -0.024 0.000 2.336 478 G HA2 -0.145 3.819 3.960 0.006 0.000 0.194 478 G HA3 -0.145 3.819 3.960 0.006 0.000 0.194 478 G C 0.144 175.033 174.900 -0.018 0.000 0.999 478 G CA 0.005 45.095 45.100 -0.018 0.000 0.669 478 G HN 0.601 8.891 8.290 -0.000 0.000 0.482 479 V N 1.430 121.329 119.914 -0.025 0.000 2.881 479 V HA 0.439 4.562 4.120 0.006 0.000 0.303 479 V C 0.820 176.906 176.094 -0.012 0.000 1.070 479 V CA -0.206 62.080 62.300 -0.024 0.000 1.074 479 V CB 1.197 32.995 31.823 -0.041 0.000 1.012 479 V HN 0.339 8.529 8.190 -0.000 0.000 0.482 480 N N 3.616 122.314 118.700 -0.003 0.000 3.243 480 N HA 0.159 4.903 4.740 0.006 0.000 0.310 480 N C -0.458 175.064 175.510 0.021 0.000 1.313 480 N CA -0.396 52.660 53.050 0.010 0.000 1.204 480 N CB 0.261 38.756 38.487 0.014 0.000 1.483 480 N HN 0.597 8.977 8.380 -0.000 0.000 0.553 481 V N -0.910 119.015 119.914 0.019 0.000 2.583 481 V HA 0.427 4.550 4.120 0.006 0.000 0.287 481 V C 0.342 176.472 176.094 0.060 0.000 1.051 481 V CA -0.637 61.688 62.300 0.043 0.000 1.010 481 V CB 1.388 33.232 31.823 0.035 0.000 0.988 481 V HN 0.313 8.503 8.190 -0.000 0.000 0.478 482 N N 2.293 121.044 118.700 0.085 0.000 3.574 482 N HA 0.650 5.393 4.740 0.006 0.000 0.340 482 N C -1.079 174.507 175.510 0.125 0.000 1.650 482 N CA -0.723 52.385 53.050 0.096 0.000 0.762 482 N CB 1.894 40.428 38.487 0.078 0.000 2.206 482 N HN 0.694 9.074 8.380 -0.000 0.000 0.621 483 M N 0.233 119.906 119.600 0.121 0.000 2.796 483 M HA 0.537 5.020 4.480 0.006 0.000 0.303 483 M C -1.222 175.142 176.300 0.107 0.000 1.240 483 M CA -0.336 55.044 55.300 0.132 0.000 0.831 483 M CB 1.690 34.371 32.600 0.136 0.000 1.750 483 M HN 0.452 8.742 8.290 -0.000 0.000 0.484 484 R N 1.285 121.848 120.500 0.106 0.000 3.190 484 R HA 0.452 4.795 4.340 0.006 0.000 0.244 484 R C -1.848 174.510 176.300 0.096 0.000 1.788 484 R CA -0.264 55.894 56.100 0.097 0.000 1.160 484 R CB 0.547 30.901 30.300 0.090 0.000 1.494 484 R HN 0.612 8.882 8.270 -0.000 0.000 0.499 485 V N 0.272 120.241 119.914 0.092 0.000 3.003 485 V HA 0.860 4.984 4.120 0.006 0.000 0.305 485 V C 0.761 176.925 176.094 0.116 0.000 1.078 485 V CA -0.375 61.977 62.300 0.086 0.000 1.083 485 V CB 1.530 33.387 31.823 0.056 0.000 1.039 485 V HN 0.695 8.885 8.190 -0.000 0.000 0.481 486 G N 1.813 110.674 108.800 0.102 0.000 2.734 486 G HA2 0.669 4.632 3.960 0.006 0.000 0.293 486 G HA3 0.669 4.632 3.960 0.006 0.000 0.293 486 G C -1.693 173.263 174.900 0.093 0.000 1.422 486 G CA -0.493 44.652 45.100 0.074 0.000 1.177 486 G HN 0.569 8.859 8.290 -0.000 0.000 0.565 487 I N 1.700 122.334 120.570 0.107 0.000 2.512 487 I HA 0.413 4.587 4.170 0.006 0.000 0.287 487 I C -0.367 175.841 176.117 0.152 0.000 1.069 487 I CA -0.619 60.747 61.300 0.110 0.000 1.056 487 I CB 2.347 40.382 38.000 0.057 0.000 1.229 487 I HN 0.700 8.910 8.210 -0.000 0.000 0.429 488 H N 3.827 122.925 119.070 0.046 0.000 2.737 488 H HA 0.869 5.429 4.556 0.006 0.000 0.358 488 H C -1.131 174.227 175.328 0.050 0.000 1.187 488 H CA -0.634 55.445 56.048 0.051 0.000 1.221 488 H CB 1.837 31.613 29.762 0.025 0.000 1.799 488 H HN 0.503 8.783 8.280 -0.000 0.000 0.568 489 S N 0.913 116.185 115.700 -0.713 0.000 2.619 489 S HA 0.694 5.168 4.470 0.006 0.000 0.280 489 S C -0.422 173.919 174.600 -0.430 0.000 1.150 489 S CA -0.168 57.797 58.200 -0.393 0.000 0.978 489 S CB 1.582 64.672 63.200 -0.183 0.000 1.041 489 S HN 1.076 9.386 8.310 -0.000 0.000 0.485 490 G N 2.009 110.692 108.800 -0.195 0.000 2.529 490 G HA2 0.549 4.512 3.960 0.006 0.000 0.238 490 G HA3 0.549 4.512 3.960 0.006 0.000 0.238 490 G C -1.350 173.515 174.900 -0.059 0.000 1.207 490 G CA -0.914 44.156 45.100 -0.051 0.000 0.928 490 G HN 0.818 9.108 8.290 -0.000 0.000 0.495 491 R N -0.906 119.585 120.500 -0.015 0.000 2.532 491 R HA 0.776 5.119 4.340 0.006 0.000 0.272 491 R C 0.026 176.285 176.300 -0.069 0.000 1.032 491 R CA -0.239 55.825 56.100 -0.061 0.000 1.089 491 R CB 1.641 31.902 30.300 -0.065 0.000 1.098 491 R HN 0.984 9.254 8.270 -0.000 0.000 0.526 492 V N -2.384 117.458 119.914 -0.121 0.000 3.105 492 V HA 0.611 4.734 4.120 0.006 0.000 0.311 492 V C -0.732 175.195 176.094 -0.278 0.000 1.282 492 V CA -0.994 61.230 62.300 -0.127 0.000 1.065 492 V CB 1.919 33.668 31.823 -0.123 0.000 1.136 492 V HN 0.864 9.054 8.190 -0.000 0.000 0.469 493 H N -0.620 118.510 119.070 0.100 0.000 2.894 493 H HA 0.850 5.410 4.556 0.005 0.000 0.368 493 H C -0.947 174.394 175.328 0.021 0.000 1.181 493 H CA 0.276 56.441 56.048 0.196 0.000 1.146 493 H CB 1.948 31.939 29.762 0.382 0.000 1.839 493 H HN 1.290 9.570 8.280 -0.000 0.000 0.557 494 C N -0.434 118.991 119.300 0.209 0.000 3.283 494 C HA 0.828 5.291 4.460 0.006 0.000 0.359 494 C C 0.508 175.574 174.990 0.127 0.000 1.160 494 C CA 0.219 59.075 59.018 -0.271 0.000 1.232 494 C CB 1.013 28.387 27.740 -0.610 0.000 1.571 494 C HN 1.117 9.347 8.230 -0.000 0.000 0.522 495 G N 0.859 109.678 108.800 0.033 0.000 2.350 495 G HA2 0.585 4.548 3.960 0.006 0.000 0.085 495 G HA3 0.585 4.548 3.960 0.006 0.000 0.085 495 G C -0.849 174.235 174.900 0.306 0.000 1.159 495 G CA 0.837 46.146 45.100 0.349 0.000 1.146 495 G HN 2.489 10.779 8.290 -0.000 0.000 0.449 496 V N -1.512 118.444 119.914 0.070 0.000 3.114 496 V HA 0.925 5.049 4.120 0.006 0.000 0.308 496 V C -0.623 175.237 176.094 -0.390 0.000 1.168 496 V CA -1.083 61.047 62.300 -0.283 0.000 1.015 496 V CB 1.659 32.823 31.823 -1.099 0.000 1.050 496 V HN 1.002 9.192 8.190 -0.000 0.000 0.433 497 L N 2.099 123.118 121.223 -0.340 0.000 2.354 497 L HA 0.914 5.258 4.340 0.006 0.000 0.264 497 L C 0.987 177.804 176.870 -0.089 0.000 1.008 497 L CA 0.004 54.714 54.840 -0.218 0.000 0.819 497 L CB 1.692 43.668 42.059 -0.139 0.000 1.339 497 L HN 1.425 9.655 8.230 -0.000 0.000 0.420 498 G N 0.885 109.674 108.800 -0.019 0.000 2.668 498 G HA2 -0.261 3.703 3.960 0.006 0.000 0.266 498 G HA3 -0.261 3.703 3.960 0.006 0.000 0.266 498 G C 0.409 175.476 174.900 0.279 0.000 1.328 498 G CA 0.317 45.461 45.100 0.074 0.000 0.911 498 G HN 0.610 8.900 8.290 -0.000 0.000 0.567 499 L N -0.568 120.768 121.223 0.189 0.000 2.286 499 L HA 0.292 4.635 4.340 0.006 0.000 0.203 499 L C 1.631 178.489 176.870 -0.021 0.000 1.068 499 L CA 0.367 55.284 54.840 0.129 0.000 0.811 499 L CB -0.341 41.686 42.059 -0.053 0.000 0.989 499 L HN 0.335 8.565 8.230 -0.000 0.000 0.467 500 R N 1.523 122.031 120.500 0.013 0.000 2.407 500 R HA 0.291 4.635 4.340 0.006 0.000 0.303 500 R C -0.388 175.914 176.300 0.004 0.000 0.981 500 R CA -0.608 55.442 56.100 -0.083 0.000 0.905 500 R CB 1.271 31.544 30.300 -0.045 0.000 1.099 500 R HN 0.023 8.293 8.270 -0.000 0.000 0.459 501 K N 1.721 122.068 120.400 -0.088 0.000 3.353 501 K HA -0.118 4.206 4.320 0.006 0.000 0.272 501 K C -0.739 175.977 176.600 0.192 0.000 1.071 501 K CA 0.526 56.825 56.287 0.020 0.000 0.789 501 K CB -0.718 31.808 32.500 0.043 0.000 1.325 501 K HN 0.532 8.782 8.250 -0.000 0.000 0.464 502 W N 1.416 122.708 121.300 -0.014 0.000 2.158 502 W HA 0.195 4.858 4.660 0.005 0.000 0.339 502 W C 1.029 177.571 176.519 0.038 0.000 1.294 502 W CA 0.052 57.403 57.345 0.009 0.000 1.231 502 W CB 0.180 29.632 29.460 -0.014 0.000 1.143 502 W HN 0.165 8.345 8.180 -0.000 0.000 0.571 503 Q N 2.113 122.092 119.800 0.298 0.000 2.271 503 Q HA 0.169 4.513 4.340 0.006 0.000 0.268 503 Q C -0.905 175.216 176.000 0.202 0.000 1.021 503 Q CA -1.101 54.822 55.803 0.200 0.000 0.802 503 Q CB 2.384 31.203 28.738 0.136 0.000 1.282 503 Q HN 0.181 8.451 8.270 -0.000 0.000 0.431 504 F N 2.287 122.231 119.950 -0.010 0.000 2.602 504 F HA 0.090 4.621 4.527 0.006 0.000 0.367 504 F C 0.182 175.880 175.800 -0.169 0.000 1.126 504 F CA 1.015 58.964 58.000 -0.085 0.000 1.321 504 F CB 0.440 39.369 39.000 -0.118 0.000 1.094 504 F HN 0.543 8.843 8.300 -0.000 0.000 0.594 505 D N 1.706 121.655 120.400 -0.751 0.000 2.643 505 D HA 0.607 5.250 4.640 0.006 0.000 0.283 505 D C -1.597 173.652 176.300 -1.752 0.000 1.242 505 D CA -0.027 53.406 54.000 -0.945 0.000 0.863 505 D CB 2.268 42.837 40.800 -0.385 0.000 1.382 505 D HN 0.343 8.713 8.370 -0.000 0.000 0.444 506 V N -2.098 116.716 119.914 -1.834 0.000 2.971 506 V HA 0.865 4.988 4.120 0.006 0.000 0.309 506 V C -1.422 173.829 176.094 -1.404 0.000 1.130 506 V CA -0.752 60.680 62.300 -1.446 0.000 0.964 506 V CB 2.672 34.098 31.823 -0.662 0.000 1.029 506 V HN 0.533 8.723 8.190 -0.000 0.000 0.427 507 W N 1.988 123.292 121.300 0.006 0.000 3.439 507 W HA 0.772 5.435 4.660 0.004 0.000 0.323 507 W C -0.242 176.330 176.519 0.087 0.000 1.174 507 W CA 0.132 57.507 57.345 0.049 0.000 1.224 507 W CB 1.809 31.295 29.460 0.043 0.000 1.348 507 W HN 1.250 9.430 8.180 -0.000 0.000 0.498 508 S N 0.592 116.448 115.700 0.261 0.000 2.718 508 S HA 0.090 4.563 4.470 0.006 0.000 0.271 508 S C -0.035 174.628 174.600 0.104 0.000 0.999 508 S CA -0.591 57.718 58.200 0.182 0.000 0.899 508 S CB 0.612 63.882 63.200 0.118 0.000 1.148 508 S HN 0.323 8.633 8.310 -0.000 0.000 0.463 509 N N 1.633 120.380 118.700 0.079 0.000 2.069 509 N HA -0.100 4.644 4.740 0.006 0.000 0.191 509 N C 1.047 176.542 175.510 -0.025 0.000 1.031 509 N CA 1.917 54.986 53.050 0.031 0.000 0.852 509 N CB -0.907 37.599 38.487 0.031 0.000 1.018 509 N HN 0.706 9.086 8.380 -0.000 0.000 0.423 510 D N 0.743 121.165 120.400 0.035 0.000 2.172 510 D HA -0.124 4.519 4.640 0.006 0.000 0.196 510 D C 1.981 178.335 176.300 0.090 0.000 0.999 510 D CA 0.856 54.926 54.000 0.117 0.000 0.856 510 D CB -0.122 40.846 40.800 0.282 0.000 0.934 510 D HN 0.116 8.486 8.370 -0.000 0.000 0.453 511 V N 1.255 121.201 119.914 0.053 0.000 2.255 511 V HA -0.209 3.914 4.120 0.006 0.000 0.243 511 V C 2.630 178.656 176.094 -0.114 0.000 1.038 511 V CA 1.973 64.302 62.300 0.050 0.000 1.008 511 V CB -1.134 30.729 31.823 0.066 0.000 0.645 511 V HN 0.166 8.356 8.190 -0.000 0.000 0.449 512 T N 1.096 115.556 114.554 -0.156 0.000 2.649 512 T HA -0.279 4.074 4.350 0.006 0.000 0.268 512 T C 1.922 176.371 174.700 -0.419 0.000 1.036 512 T CA 2.108 64.034 62.100 -0.291 0.000 1.157 512 T CB -0.518 68.225 68.868 -0.209 0.000 0.861 512 T HN 0.216 8.456 8.240 -0.000 0.000 0.445 513 L N 1.452 122.441 121.223 -0.391 0.000 2.013 513 L HA -0.049 4.294 4.340 0.006 0.000 0.212 513 L C 2.693 179.358 176.870 -0.341 0.000 1.073 513 L CA 2.056 56.631 54.840 -0.441 0.000 0.753 513 L CB -1.460 40.254 42.059 -0.575 0.000 0.890 513 L HN 0.291 8.521 8.230 -0.000 0.000 0.432 514 A N -0.498 122.185 122.820 -0.228 0.000 1.883 514 A HA -0.303 4.021 4.320 0.006 0.000 0.217 514 A C 2.238 179.564 177.584 -0.429 0.000 1.186 514 A CA 1.973 53.938 52.037 -0.120 0.000 0.624 514 A CB -1.075 18.017 19.000 0.154 0.000 0.822 514 A HN 0.725 8.875 8.150 -0.000 0.000 0.444 515 N N -1.078 116.995 118.700 -1.045 0.000 2.036 515 N HA -0.269 4.475 4.740 0.006 0.000 0.195 515 N C 1.534 176.578 175.510 -0.778 0.000 1.037 515 N CA 1.604 53.716 53.050 -1.562 0.000 0.855 515 N CB -0.517 36.919 38.487 -1.752 0.000 1.033 515 N HN 0.630 9.010 8.380 -0.000 0.000 0.423 516 H N -0.387 118.313 119.070 -0.616 0.000 2.568 516 H HA 0.023 4.582 4.556 0.004 0.000 0.281 516 H C 1.264 176.377 175.328 -0.359 0.000 1.028 516 H CA 0.727 56.504 56.048 -0.452 0.000 1.199 516 H CB 0.203 29.637 29.762 -0.547 0.000 1.352 516 H HN 0.454 8.734 8.280 -0.000 0.000 0.605 517 M N -0.774 118.647 119.600 -0.298 0.000 2.421 517 M HA -0.014 4.469 4.480 0.006 0.000 0.258 517 M C 2.208 178.332 176.300 -0.294 0.000 1.122 517 M CA 0.148 55.216 55.300 -0.387 0.000 1.078 517 M CB 0.665 32.985 32.600 -0.467 0.000 1.380 517 M HN 0.082 8.372 8.290 -0.000 0.000 0.499 518 E N 1.445 121.524 120.200 -0.203 0.000 2.072 518 E HA -0.175 4.178 4.350 0.006 0.000 0.191 518 E C 1.724 178.269 176.600 -0.092 0.000 0.985 518 E CA 1.599 57.949 56.400 -0.084 0.000 0.801 518 E CB 0.153 29.837 29.700 -0.026 0.000 0.750 518 E HN 0.440 8.800 8.360 -0.000 0.000 0.452 519 A N 0.877 123.598 122.820 -0.165 0.000 1.858 519 A HA -0.079 4.244 4.320 0.006 0.000 0.216 519 A C 2.255 179.810 177.584 -0.048 0.000 1.190 519 A CA 1.767 53.736 52.037 -0.114 0.000 0.617 519 A CB -0.913 17.991 19.000 -0.159 0.000 0.827 519 A HN 0.370 8.520 8.150 -0.000 0.000 0.443 520 G N -0.585 108.172 108.800 -0.071 0.000 3.518 520 G HA2 0.450 4.414 3.960 0.006 0.000 0.273 520 G HA3 0.450 4.414 3.960 0.006 0.000 0.273 520 G C 0.565 175.516 174.900 0.085 0.000 1.199 520 G CA 0.481 45.576 45.100 -0.008 0.000 0.899 520 G HN 0.708 8.998 8.290 -0.000 0.000 0.533 521 G N -0.182 108.680 108.800 0.104 0.000 2.525 521 G HA2 0.540 4.503 3.960 0.006 0.000 0.287 521 G HA3 0.540 4.503 3.960 0.006 0.000 0.287 521 G C -0.540 174.462 174.900 0.170 0.000 1.350 521 G CA -0.661 44.610 45.100 0.285 0.000 1.039 521 G HN 0.313 8.603 8.290 -0.000 0.000 0.513 522 K N -1.108 119.374 120.400 0.136 0.000 2.426 522 K HA 0.599 4.922 4.320 0.006 0.000 0.251 522 K C 0.133 176.777 176.600 0.074 0.000 0.941 522 K CA -0.582 55.753 56.287 0.081 0.000 0.808 522 K CB 1.855 34.386 32.500 0.052 0.000 1.265 522 K HN 0.731 8.981 8.250 -0.000 0.000 0.432 523 A N 1.768 124.627 122.820 0.065 0.000 2.616 523 A HA 0.243 4.566 4.320 0.006 0.000 0.234 523 A C 1.076 178.698 177.584 0.063 0.000 1.024 523 A CA 1.236 53.312 52.037 0.065 0.000 0.758 523 A CB -0.992 18.042 19.000 0.057 0.000 0.939 523 A HN 1.187 9.337 8.150 -0.000 0.000 0.510 524 G N 1.836 110.678 108.800 0.071 0.000 2.449 524 G HA2 -0.244 3.720 3.960 0.006 0.000 0.304 524 G HA3 -0.244 3.720 3.960 0.006 0.000 0.304 524 G C 0.313 175.249 174.900 0.059 0.000 0.962 524 G CA 1.024 46.165 45.100 0.068 0.000 0.943 524 G HN 0.843 9.133 8.290 -0.000 0.000 0.514 525 R N -1.046 119.490 120.500 0.061 0.000 2.673 525 R HA 0.525 4.869 4.340 0.006 0.000 0.281 525 R C 0.132 176.468 176.300 0.061 0.000 0.991 525 R CA -1.091 55.040 56.100 0.050 0.000 0.896 525 R CB 1.261 31.581 30.300 0.035 0.000 1.201 525 R HN 0.195 8.465 8.270 -0.000 0.000 0.457 526 I N 2.230 122.829 120.570 0.049 0.000 2.371 526 I HA 0.215 4.389 4.170 0.006 0.000 0.290 526 I C 0.456 176.619 176.117 0.076 0.000 1.028 526 I CA -0.352 60.983 61.300 0.059 0.000 1.345 526 I CB 0.765 38.779 38.000 0.023 0.000 1.407 526 I HN 0.378 8.588 8.210 -0.000 0.000 0.501 527 H N 6.338 125.430 119.070 0.036 0.000 2.463 527 H HA 0.732 5.292 4.556 0.006 0.000 0.332 527 H C -0.759 174.608 175.328 0.064 0.000 1.127 527 H CA -0.685 55.394 56.048 0.052 0.000 1.238 527 H CB 1.640 31.427 29.762 0.042 0.000 1.478 527 H HN 0.581 8.861 8.280 -0.000 0.000 0.499 528 I N 0.992 121.800 120.570 0.397 0.000 2.918 528 I HA 0.404 4.577 4.170 0.006 0.000 0.301 528 I C -0.609 175.764 176.117 0.428 0.000 1.312 528 I CA -0.545 60.951 61.300 0.327 0.000 1.007 528 I CB 2.129 40.234 38.000 0.175 0.000 1.281 528 I HN 0.651 8.861 8.210 -0.000 0.000 0.440 529 T N 1.386 116.155 114.554 0.359 0.000 2.849 529 T HA 0.465 4.818 4.350 0.006 0.000 0.276 529 T C 0.972 175.954 174.700 0.469 0.000 0.971 529 T CA 0.053 62.379 62.100 0.376 0.000 0.949 529 T CB 0.936 70.057 68.868 0.422 0.000 1.093 529 T HN 0.855 9.095 8.240 -0.000 0.000 0.545 530 K N 1.336 121.990 120.400 0.424 0.000 2.000 530 K HA -0.103 4.220 4.320 0.006 0.000 0.218 530 K C 2.471 179.206 176.600 0.225 0.000 1.053 530 K CA 1.800 58.325 56.287 0.397 0.000 0.946 530 K CB -1.594 31.061 32.500 0.259 0.000 0.723 530 K HN 0.644 8.894 8.250 -0.000 0.000 0.446 531 A N 0.766 123.698 122.820 0.186 0.000 1.892 531 A HA -0.205 4.118 4.320 0.006 0.000 0.218 531 A C 2.430 180.093 177.584 0.132 0.000 1.188 531 A CA 2.559 54.669 52.037 0.122 0.000 0.631 531 A CB -1.534 17.507 19.000 0.068 0.000 0.822 531 A HN 0.494 8.644 8.150 -0.000 0.000 0.447 532 T N -0.195 114.421 114.554 0.104 0.000 3.007 532 T HA -0.048 4.305 4.350 0.006 0.000 0.270 532 T C 1.665 176.370 174.700 0.008 0.000 1.107 532 T CA 1.163 63.295 62.100 0.055 0.000 1.118 532 T CB -0.219 68.669 68.868 0.033 0.000 0.889 532 T HN 0.274 8.514 8.240 -0.000 0.000 0.506 533 L N 1.503 122.726 121.223 0.001 0.000 2.109 533 L HA 0.035 4.378 4.340 0.006 0.000 0.207 533 L C 2.343 179.164 176.870 -0.081 0.000 1.086 533 L CA 1.567 56.346 54.840 -0.102 0.000 0.760 533 L CB -0.771 41.122 42.059 -0.277 0.000 0.910 533 L HN 0.121 8.351 8.230 -0.000 0.000 0.437 534 S N -1.761 113.897 115.700 -0.070 0.000 2.453 534 S HA -0.103 4.371 4.470 0.006 0.000 0.231 534 S C 1.431 175.908 174.600 -0.205 0.000 1.005 534 S CA 0.669 58.782 58.200 -0.145 0.000 0.949 534 S CB -0.488 62.595 63.200 -0.194 0.000 0.774 534 S HN 0.459 8.769 8.310 -0.000 0.000 0.510 535 Y N 0.416 120.643 120.300 -0.121 0.000 2.470 535 Y HA 0.429 4.983 4.550 0.005 0.000 0.284 535 Y C 1.435 177.146 175.900 -0.314 0.000 1.188 535 Y CA -0.397 57.587 58.100 -0.192 0.000 1.269 535 Y CB 0.077 38.383 38.460 -0.256 0.000 1.094 535 Y HN 0.178 8.458 8.280 -0.000 0.000 0.518 536 L N 0.024 121.189 121.223 -0.097 0.000 2.388 536 L HA 0.145 4.488 4.340 0.006 0.000 0.209 536 L C 0.157 177.100 176.870 0.123 0.000 1.061 536 L CA 0.748 55.539 54.840 -0.082 0.000 0.834 536 L CB -0.128 41.939 42.059 0.014 0.000 1.029 536 L HN 0.272 8.502 8.230 -0.000 0.000 0.473 537 N N -0.155 118.580 118.700 0.057 0.000 2.725 537 N HA -0.179 4.565 4.740 0.006 0.000 0.251 537 N C 0.688 176.249 175.510 0.085 0.000 1.031 537 N CA 0.405 53.494 53.050 0.065 0.000 0.720 537 N CB -2.242 36.294 38.487 0.081 0.000 0.930 537 N HN 0.469 8.849 8.380 -0.000 0.000 0.543 538 G N 0.413 109.261 108.800 0.080 0.000 2.242 538 G HA2 -0.297 3.666 3.960 0.006 0.000 0.265 538 G HA3 -0.297 3.666 3.960 0.006 0.000 0.265 538 G C 0.439 175.361 174.900 0.036 0.000 0.832 538 G CA 0.701 45.845 45.100 0.073 0.000 1.181 538 G HN 0.658 8.948 8.290 -0.000 0.000 0.428 539 D N -0.967 119.446 120.400 0.022 0.000 2.339 539 D HA 0.102 4.746 4.640 0.006 0.000 0.217 539 D C 0.383 176.452 176.300 -0.385 0.000 1.050 539 D CA 0.571 54.438 54.000 -0.222 0.000 0.856 539 D CB 0.273 40.851 40.800 -0.369 0.000 0.922 539 D HN 0.610 8.980 8.370 -0.000 0.000 0.518 540 Y N 0.568 120.874 120.300 0.010 0.000 2.393 540 Y HA 0.355 4.909 4.550 0.006 0.000 0.341 540 Y C 0.422 176.316 175.900 -0.010 0.000 0.988 540 Y CA -1.283 56.820 58.100 0.005 0.000 1.078 540 Y CB 1.446 39.917 38.460 0.018 0.000 1.203 540 Y HN -0.352 7.928 8.280 -0.000 0.000 0.453 541 E N 2.786 123.069 120.200 0.139 0.000 2.194 541 E HA 0.487 4.840 4.350 0.006 0.000 0.284 541 E C -0.928 175.724 176.600 0.087 0.000 1.035 541 E CA -0.346 56.102 56.400 0.079 0.000 0.836 541 E CB 0.722 30.453 29.700 0.052 0.000 1.070 541 E HN 0.521 8.881 8.360 -0.000 0.000 0.401 542 V N 1.337 121.284 119.914 0.055 0.000 3.105 542 V HA 0.816 4.940 4.120 0.006 0.000 0.311 542 V C -1.082 175.052 176.094 0.066 0.000 1.287 542 V CA -0.657 61.676 62.300 0.055 0.000 1.066 542 V CB 2.006 33.844 31.823 0.024 0.000 1.105 542 V HN 0.777 8.967 8.190 -0.000 0.000 0.462 543 E N -0.022 120.243 120.200 0.109 0.000 2.416 543 E HA 0.451 4.805 4.350 0.006 0.000 0.280 543 E C -3.374 173.337 176.600 0.184 0.000 1.055 543 E CA -1.711 54.766 56.400 0.128 0.000 0.825 543 E CB 1.563 31.306 29.700 0.072 0.000 1.312 543 E HN 0.586 8.946 8.360 -0.000 0.000 0.452 544 P HA 0.097 4.517 4.420 -0.000 0.000 0.267 544 P C 0.446 177.728 177.300 -0.030 0.000 1.209 544 P CA 0.443 63.580 63.100 0.063 0.000 0.763 544 P CB 0.820 32.541 31.700 0.035 0.000 0.816 545 G N 2.756 111.475 108.800 -0.135 0.000 2.545 545 G HA2 -0.087 3.876 3.960 0.006 0.000 0.212 545 G HA3 -0.087 3.876 3.960 0.006 0.000 0.212 545 G C 0.296 175.126 174.900 -0.117 0.000 1.144 545 G CA 0.410 45.409 45.100 -0.169 0.000 0.813 545 G HN 0.786 9.076 8.290 -0.000 0.000 0.531 546 C N 0.490 119.706 119.300 -0.140 0.000 3.112 546 C HA -0.115 4.348 4.460 0.006 0.000 0.265 546 C C 2.041 177.018 174.990 -0.021 0.000 1.283 546 C CA -0.834 58.133 59.018 -0.086 0.000 2.378 546 C CB -2.501 25.203 27.740 -0.059 0.000 1.500 546 C HN 0.518 8.748 8.230 -0.000 0.000 0.483 547 G N 1.348 110.165 108.800 0.029 0.000 2.471 547 G HA2 0.257 4.220 3.960 0.006 0.000 0.219 547 G HA3 0.257 4.220 3.960 0.006 0.000 0.219 547 G C 1.546 176.479 174.900 0.055 0.000 1.125 547 G CA 0.721 45.890 45.100 0.115 0.000 0.775 547 G HN 1.472 9.761 8.290 -0.000 0.000 0.548 548 G N 1.448 110.261 108.800 0.021 0.000 2.517 548 G HA2 -0.223 3.741 3.960 0.006 0.000 0.222 548 G HA3 -0.223 3.741 3.960 0.006 0.000 0.222 548 G C 1.347 176.251 174.900 0.007 0.000 1.109 548 G CA 1.031 46.135 45.100 0.007 0.000 0.746 548 G HN 0.668 8.958 8.290 -0.000 0.000 0.576 549 E N -0.401 119.805 120.200 0.011 0.000 2.370 549 E HA 0.276 4.629 4.350 0.006 0.000 0.194 549 E C 1.517 178.129 176.600 0.021 0.000 1.057 549 E CA -0.287 56.119 56.400 0.010 0.000 1.011 549 E CB 0.277 29.980 29.700 0.005 0.000 1.132 549 E HN 0.383 8.743 8.360 -0.000 0.000 0.450 550 R N 0.064 120.583 120.500 0.032 0.000 2.622 550 R HA 0.147 4.490 4.340 0.006 0.000 0.180 550 R C 0.384 176.706 176.300 0.037 0.000 0.813 550 R CA 0.015 56.138 56.100 0.038 0.000 1.049 550 R CB 0.453 30.786 30.300 0.056 0.000 1.438 550 R HN 0.021 8.291 8.270 -0.000 0.000 0.636 551 N N 0.365 119.091 118.700 0.042 0.000 2.258 551 N HA 0.247 4.991 4.740 0.006 0.000 0.299 551 N C 0.116 175.658 175.510 0.053 0.000 1.047 551 N CA 0.305 53.390 53.050 0.058 0.000 0.814 551 N CB 2.186 40.716 38.487 0.071 0.000 1.413 551 N HN 0.099 8.479 8.380 -0.000 0.000 0.478 552 A N 3.758 126.613 122.820 0.057 0.000 1.836 552 A HA -0.253 4.071 4.320 0.006 0.000 0.215 552 A C 1.617 179.202 177.584 0.003 0.000 1.214 552 A CA 1.573 53.623 52.037 0.021 0.000 0.636 552 A CB -1.554 17.461 19.000 0.026 0.000 0.847 552 A HN 0.845 8.995 8.150 -0.000 0.000 0.451 553 Y N 0.654 120.846 120.300 -0.179 0.000 2.265 553 Y HA -0.299 4.253 4.550 0.004 0.000 0.280 553 Y C 1.944 177.764 175.900 -0.133 0.000 1.222 553 Y CA 1.889 59.828 58.100 -0.268 0.000 1.226 553 Y CB -0.338 37.630 38.460 -0.820 0.000 0.968 553 Y HN 0.283 8.563 8.280 -0.000 0.000 0.540 554 L N -0.641 120.647 121.223 0.108 0.000 1.938 554 L HA -0.226 4.118 4.340 0.006 0.000 0.212 554 L C 2.445 179.325 176.870 0.017 0.000 1.085 554 L CA 1.718 56.601 54.840 0.072 0.000 0.760 554 L CB -0.935 41.148 42.059 0.040 0.000 0.888 554 L HN 0.004 8.234 8.230 -0.000 0.000 0.433 555 K N 0.772 121.167 120.400 -0.009 0.000 2.023 555 K HA -0.291 4.032 4.320 0.006 0.000 0.227 555 K C 1.820 178.372 176.600 -0.079 0.000 1.054 555 K CA 2.401 58.666 56.287 -0.037 0.000 0.977 555 K CB -0.286 32.190 32.500 -0.039 0.000 0.733 555 K HN 0.294 8.544 8.250 -0.000 0.000 0.451 556 E N -1.341 118.771 120.200 -0.146 0.000 2.331 556 E HA -0.204 4.149 4.350 0.006 0.000 0.199 556 E C 1.108 177.466 176.600 -0.403 0.000 1.008 556 E CA 1.284 57.514 56.400 -0.283 0.000 0.843 556 E CB -0.152 29.318 29.700 -0.383 0.000 0.761 556 E HN 0.584 8.944 8.360 -0.000 0.000 0.507 557 H N -0.974 117.994 119.070 -0.170 0.000 2.592 557 H HA 0.221 4.780 4.556 0.005 0.000 0.279 557 H C -0.304 174.975 175.328 -0.082 0.000 1.089 557 H CA -0.225 55.725 56.048 -0.162 0.000 1.150 557 H CB 0.852 30.470 29.762 -0.240 0.000 1.575 557 H HN -0.115 8.165 8.280 -0.000 0.000 0.547 558 S N 1.379 117.090 115.700 0.019 0.000 3.791 558 S HA -0.127 4.346 4.470 0.006 0.000 0.393 558 S C -0.359 174.256 174.600 0.026 0.000 0.936 558 S CA 0.033 58.241 58.200 0.013 0.000 1.234 558 S CB -1.062 62.147 63.200 0.015 0.000 0.891 558 S HN 0.311 8.621 8.310 -0.000 0.000 0.519 559 I N 2.185 122.767 120.570 0.021 0.000 2.321 559 I HA 0.298 4.472 4.170 0.006 0.000 0.291 559 I C 0.758 176.855 176.117 -0.033 0.000 0.998 559 I CA -0.264 61.048 61.300 0.020 0.000 1.227 559 I CB 1.360 39.384 38.000 0.040 0.000 1.368 559 I HN 0.309 8.519 8.210 -0.000 0.000 0.466 560 E N 4.620 124.785 120.200 -0.059 0.000 2.130 560 E HA 0.315 4.668 4.350 0.006 0.000 0.284 560 E C -0.021 176.297 176.600 -0.470 0.000 1.018 560 E CA -0.357 55.902 56.400 -0.234 0.000 0.817 560 E CB 1.187 30.805 29.700 -0.135 0.000 1.078 560 E HN 0.632 8.992 8.360 -0.000 0.000 0.396 561 T N 0.146 114.355 114.554 -0.575 0.000 2.912 561 T HA 0.698 5.052 4.350 0.006 0.000 0.288 561 T C -0.569 173.629 174.700 -0.837 0.000 1.030 561 T CA -0.701 61.112 62.100 -0.478 0.000 1.020 561 T CB 0.722 69.655 68.868 0.109 0.000 1.056 561 T HN 0.239 8.479 8.240 -0.000 0.000 0.480 562 F N 0.125 120.031 119.950 -0.073 0.000 2.599 562 F HA 0.685 5.216 4.527 0.006 0.000 0.311 562 F C -0.411 175.278 175.800 -0.185 0.000 1.076 562 F CA -1.322 56.619 58.000 -0.099 0.000 0.937 562 F CB 1.847 40.832 39.000 -0.024 0.000 1.282 562 F HN 0.452 8.752 8.300 -0.000 0.000 0.460 563 L N 2.251 123.510 121.223 0.060 0.000 2.304 563 L HA 0.667 5.010 4.340 0.006 0.000 0.268 563 L C -0.779 176.117 176.870 0.044 0.000 1.010 563 L CA -1.090 53.747 54.840 -0.006 0.000 0.813 563 L CB 2.151 44.187 42.059 -0.038 0.000 1.315 563 L HN 0.480 8.710 8.230 -0.000 0.000 0.445 564 I N 1.216 121.804 120.570 0.030 0.000 2.474 564 I HA 0.385 4.558 4.170 0.006 0.000 0.294 564 I C -0.458 175.694 176.117 0.058 0.000 1.005 564 I CA -0.484 60.843 61.300 0.045 0.000 1.113 564 I CB 2.091 40.101 38.000 0.017 0.000 1.289 564 I HN 0.353 8.563 8.210 -0.000 0.000 0.436 565 L N 0.000 121.268 121.223 0.075 0.000 2.949 565 L HA 0.000 4.343 4.340 0.006 0.000 0.249 565 L CA 0.000 54.879 54.840 0.065 0.000 0.813 565 L CB 0.000 42.092 42.059 0.055 0.000 0.961 565 L HN 0.000 8.230 8.230 -0.000 0.000 0.502