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 1q5l_1_A DATA FIRST_RESID 393 DATA SEQUENCE DVTPLSLGIE TMGGVMTTLI AKNTTIPTKH SQVFSTAEDN QSAVTIHVLQ DATA SEQUENCE GERKRAADNK SLGQFNLDGI NPAPRGMPQI EVTFDIDADG ILHVSAKDKN DATA SEQUENCE SGKEQKITIK ASSGL 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 393 D HA 0.000 4.643 4.640 0.005 0.000 0.175 393 D C 0.000 176.304 176.300 0.007 0.000 2.045 393 D CA 0.000 54.003 54.000 0.006 0.000 0.868 393 D CB 0.000 40.802 40.800 0.004 0.000 0.688 394 V N -4.930 114.987 119.914 0.005 0.000 2.769 394 V HA 0.712 5.104 4.120 0.007 -0.268 0.312 394 V C -0.064 176.031 176.094 0.002 0.000 1.061 394 V CA -2.764 59.538 62.300 0.005 0.000 0.931 394 V CB 2.528 34.353 31.823 0.004 0.000 1.010 394 V HN 0.226 8.418 8.190 0.003 0.000 0.433 395 T N 0.121 114.676 114.554 0.002 0.000 2.937 395 T HA 0.050 4.399 4.350 -0.002 0.000 0.316 395 T C 0.053 174.751 174.700 -0.003 0.000 1.079 395 T CA -1.230 60.869 62.100 -0.002 0.000 1.131 395 T CB -0.429 68.437 68.868 -0.004 0.000 1.000 395 T HN -0.094 8.148 8.240 0.004 0.000 0.549 396 P HA 0.005 4.423 4.420 -0.003 0.000 0.230 396 P C -1.046 176.251 177.300 -0.005 0.000 1.158 396 P CA 0.687 63.784 63.100 -0.005 0.000 0.769 396 P CB 0.326 32.023 31.700 -0.005 0.000 0.807 397 L N -5.954 115.265 121.223 -0.007 0.000 3.020 397 L HA 0.148 4.484 4.340 -0.007 0.000 0.273 397 L C -2.308 174.554 176.870 -0.013 0.000 1.018 397 L CA -0.661 54.174 54.840 -0.008 0.000 0.950 397 L CB 3.093 45.148 42.059 -0.007 0.000 1.510 397 L HN -0.667 7.505 8.230 -0.008 0.053 0.404 398 S N 1.091 116.782 115.700 -0.015 0.000 2.466 398 S HA -0.084 4.366 4.470 -0.023 0.006 0.286 398 S C -1.226 173.356 174.600 -0.030 0.000 1.221 398 S CA 0.506 58.692 58.200 -0.022 0.000 1.091 398 S CB -0.155 63.032 63.200 -0.022 0.000 0.956 398 S HN 0.043 8.346 8.310 -0.012 0.000 0.501 399 L N 6.398 127.595 121.223 -0.043 0.000 2.309 399 L HA 0.161 4.476 4.340 -0.043 0.000 0.282 399 L C -1.544 175.262 176.870 -0.105 0.000 1.036 399 L CA -0.913 53.891 54.840 -0.060 0.000 0.806 399 L CB 2.900 44.923 42.059 -0.059 0.000 1.220 399 L HN -0.067 8.240 8.230 -0.042 -0.102 0.429 400 G N 2.495 111.229 108.800 -0.110 0.000 2.576 400 G HA2 0.252 4.118 3.960 -0.256 0.000 0.290 400 G HA3 0.252 4.271 3.960 -0.116 -0.129 0.290 400 G C -2.766 172.064 174.900 -0.118 0.000 1.442 400 G CA -0.435 44.571 45.100 -0.156 0.000 0.792 400 G HN -0.711 7.536 8.290 -0.070 0.000 0.491 401 I N -7.021 113.464 120.570 -0.142 0.000 2.924 401 I HA 0.700 4.978 4.170 0.015 -0.099 0.316 401 I C -2.057 174.015 176.117 -0.075 0.000 1.014 401 I CA -2.511 58.749 61.300 -0.066 0.000 1.106 401 I CB 3.735 41.696 38.000 -0.064 0.000 1.311 401 I HN -0.734 7.363 8.210 -0.188 0.000 0.502 402 E N 1.448 121.621 120.200 -0.045 0.000 2.113 402 E HA 0.723 5.163 4.350 -0.127 -0.165 0.273 402 E C -0.533 175.979 176.600 -0.147 0.000 0.924 402 E CA -1.609 54.723 56.400 -0.113 0.000 0.764 402 E CB 2.238 31.823 29.700 -0.193 0.000 1.104 402 E HN 0.657 8.935 8.360 0.024 0.096 0.406 403 T N 3.295 117.750 114.554 -0.165 0.000 2.944 403 T HA 0.342 4.567 4.350 -0.207 0.000 0.284 403 T C 0.370 175.004 174.700 -0.111 0.000 1.010 403 T CA -2.152 59.841 62.100 -0.177 0.000 1.025 403 T CB 2.899 71.641 68.868 -0.210 0.000 1.079 403 T HN -0.199 7.953 8.240 -0.145 0.000 0.516 404 M N -3.292 116.257 119.600 -0.085 0.000 2.835 404 M HA -0.387 4.069 4.480 -0.040 0.000 0.177 404 M C -0.240 176.023 176.300 -0.062 0.000 0.640 404 M CA 1.409 56.677 55.300 -0.055 0.000 0.635 404 M CB -1.383 31.193 32.600 -0.039 0.000 2.307 404 M HN 0.808 9.043 8.290 -0.092 0.000 0.400 405 G N -2.233 106.519 108.800 -0.081 0.000 2.331 405 G HA2 -0.286 3.620 3.960 -0.090 0.000 0.254 405 G HA3 -0.286 3.635 3.960 -0.064 0.000 0.254 405 G C 0.330 175.177 174.900 -0.088 0.000 0.879 405 G CA 0.539 45.591 45.100 -0.081 0.000 1.287 405 G HN -0.092 8.066 8.290 -0.094 0.075 0.383 406 G N 0.576 109.301 108.800 -0.126 0.000 2.551 406 G HA2 -0.303 3.565 3.960 -0.154 0.000 0.186 406 G HA3 -0.303 3.601 3.960 -0.092 0.000 0.186 406 G C -0.816 174.007 174.900 -0.129 0.000 1.002 406 G CA -0.231 44.792 45.100 -0.127 0.000 0.723 406 G HN 0.046 8.316 8.290 -0.154 -0.073 0.481 407 V N 1.803 121.646 119.914 -0.119 0.000 2.713 407 V HA 0.247 4.313 4.120 -0.090 0.000 0.307 407 V C -1.459 174.565 176.094 -0.117 0.000 1.052 407 V CA -1.642 60.598 62.300 -0.100 0.000 0.967 407 V CB 1.999 33.780 31.823 -0.070 0.000 1.019 407 V HN -0.492 7.628 8.190 -0.116 0.000 0.459 408 M N 4.224 123.767 119.600 -0.095 0.000 2.180 408 M HA 0.246 4.663 4.480 -0.105 0.000 0.350 408 M C -1.308 174.952 176.300 -0.066 0.000 1.125 408 M CA -0.062 55.185 55.300 -0.088 0.000 1.031 408 M CB 1.314 33.870 32.600 -0.074 0.000 1.623 408 M HN 0.089 8.332 8.290 -0.078 0.000 0.451 409 T N 7.669 122.179 114.554 -0.073 0.000 2.885 409 T HA 0.398 4.725 4.350 -0.038 0.000 0.285 409 T C -1.014 173.645 174.700 -0.068 0.000 1.019 409 T CA -0.851 61.214 62.100 -0.058 0.000 1.010 409 T CB 3.219 72.047 68.868 -0.066 0.000 1.022 409 T HN 1.032 9.118 8.240 -0.085 0.103 0.466 410 T N 3.244 117.767 114.554 -0.053 0.000 2.829 410 T HA 0.109 4.403 4.350 -0.093 0.000 0.282 410 T C -1.349 173.295 174.700 -0.094 0.000 0.990 410 T CA -0.679 61.377 62.100 -0.073 0.000 1.028 410 T CB 1.099 69.937 68.868 -0.050 0.000 0.951 410 T HN 0.206 8.427 8.240 -0.031 0.000 0.460 411 L N 3.986 125.108 121.223 -0.169 0.000 2.666 411 L HA 0.305 4.568 4.340 -0.128 0.000 0.184 411 L C 0.461 177.247 176.870 -0.141 0.000 1.092 411 L CA 0.728 55.436 54.840 -0.219 0.000 0.857 411 L CB 0.637 42.336 42.059 -0.600 0.000 1.281 411 L HN 0.766 8.768 8.230 -0.180 0.119 0.489 412 I N -2.243 118.240 120.570 -0.145 0.000 2.296 412 I HA -0.171 3.989 4.170 -0.017 0.000 0.242 412 I C -0.679 175.416 176.117 -0.037 0.000 1.087 412 I CA 1.036 62.303 61.300 -0.056 0.000 1.393 412 I CB 1.302 39.278 38.000 -0.039 0.000 1.093 412 I HN -0.500 7.588 8.210 -0.203 0.000 0.421 413 A N -2.580 120.212 122.820 -0.047 0.000 2.435 413 A HA -0.268 3.987 4.320 -0.034 0.045 0.686 413 A C -2.044 175.529 177.584 -0.017 0.000 0.139 413 A CA 0.266 52.284 52.037 -0.031 0.000 0.032 413 A CB -0.181 18.802 19.000 -0.028 0.000 3.974 413 A HN -0.482 7.573 8.150 -0.066 0.056 0.548 414 K N -0.383 120.008 120.400 -0.014 0.000 2.229 414 K HA -0.359 3.957 4.320 -0.007 0.000 0.250 414 K C 0.653 177.251 176.600 -0.004 0.000 1.016 414 K CA 0.327 56.609 56.287 -0.008 0.000 0.866 414 K CB 0.192 32.688 32.500 -0.007 0.000 1.028 414 K HN -0.017 8.284 8.250 -0.016 -0.061 0.514 415 N N -1.500 117.199 118.700 -0.001 0.000 2.758 415 N HA -0.245 4.496 4.740 0.002 0.000 0.248 415 N C -1.110 174.403 175.510 0.005 0.000 1.076 415 N CA 1.226 54.277 53.050 0.002 0.000 0.696 415 N CB -0.388 38.099 38.487 0.000 0.000 0.979 415 N HN 0.374 8.754 8.380 -0.001 0.000 0.550 416 T N -2.546 112.012 114.554 0.007 0.000 2.645 416 T HA 0.297 4.656 4.350 0.015 0.000 0.273 416 T C -2.158 172.553 174.700 0.017 0.000 0.960 416 T CA -1.883 60.226 62.100 0.014 0.000 1.051 416 T CB 2.123 71.001 68.868 0.017 0.000 1.366 416 T HN -0.664 7.579 8.240 0.005 0.000 0.536 417 T N 1.076 115.645 114.554 0.026 0.000 2.799 417 T HA 0.263 4.790 4.350 0.019 -0.165 0.286 417 T C 0.607 175.323 174.700 0.026 0.000 0.973 417 T CA -1.249 60.867 62.100 0.025 0.000 1.035 417 T CB 0.500 69.386 68.868 0.030 0.000 0.932 417 T HN 0.098 8.358 8.240 0.033 0.000 0.469 418 I N 1.718 122.299 120.570 0.018 0.000 2.118 418 I HA -0.167 4.011 4.170 0.013 0.000 0.241 418 I C -0.863 175.267 176.117 0.022 0.000 1.070 418 I CA 1.981 63.290 61.300 0.015 0.000 1.327 418 I CB -2.521 35.484 38.000 0.008 0.000 1.034 418 I HN -0.096 8.123 8.210 0.015 0.000 0.405 419 P HA 0.319 4.925 4.420 0.027 -0.170 0.249 419 P C -1.096 176.229 177.300 0.041 0.000 1.737 419 P CA -0.849 62.268 63.100 0.028 0.000 1.128 419 P CB -1.652 30.061 31.700 0.022 0.000 1.942 420 T N 2.710 117.300 114.554 0.059 0.000 2.908 420 T HA 0.207 4.605 4.350 0.081 0.000 0.290 420 T C -1.735 173.037 174.700 0.120 0.000 1.034 420 T CA -2.456 59.700 62.100 0.092 0.000 1.010 420 T CB 2.323 71.258 68.868 0.112 0.000 1.068 420 T HN 0.185 8.421 8.240 0.054 0.037 0.481 421 K N 3.301 123.783 120.400 0.136 0.000 2.589 421 K HA 0.511 5.227 4.320 0.237 -0.254 0.265 421 K C -2.137 174.528 176.600 0.109 0.000 0.935 421 K CA -0.380 55.991 56.287 0.140 0.000 0.850 421 K CB 2.155 34.682 32.500 0.046 0.000 1.372 421 K HN 0.108 8.435 8.250 0.129 0.000 0.420 422 H N 2.201 121.359 119.070 0.148 0.000 3.140 422 H HA 0.149 4.747 4.556 0.070 0.000 0.336 422 H C -1.992 173.317 175.328 -0.032 0.000 1.142 422 H CA 0.512 56.631 56.048 0.118 0.000 1.308 422 H CB 3.999 33.907 29.762 0.243 0.000 1.970 422 H HN 0.074 8.487 8.280 0.221 0.000 0.521 423 S N 4.316 120.083 115.700 0.112 0.000 2.520 423 S HA 0.632 5.208 4.470 -0.137 -0.189 0.324 423 S C -0.963 173.686 174.600 0.081 0.000 1.069 423 S CA -1.334 56.866 58.200 -0.000 0.000 1.121 423 S CB 0.493 63.674 63.200 -0.031 0.000 0.971 423 S HN 0.219 8.614 8.310 0.142 0.000 0.463 424 Q N 6.355 126.215 119.800 0.101 0.000 2.215 424 Q HA 0.307 4.655 4.340 0.014 0.000 0.256 424 Q C -1.277 174.725 176.000 0.004 0.000 0.972 424 Q CA -1.064 54.767 55.803 0.048 0.000 0.889 424 Q CB 4.207 32.981 28.738 0.060 0.000 1.281 424 Q HN -0.170 8.157 8.270 0.095 0.000 0.456 425 V N 0.885 120.721 119.914 -0.131 0.000 2.294 425 V HA 0.278 4.560 4.120 0.021 -0.149 0.272 425 V C -0.683 175.296 176.094 -0.192 0.000 1.027 425 V CA -0.677 61.573 62.300 -0.083 0.000 0.823 425 V CB -0.013 31.774 31.823 -0.061 0.000 1.030 425 V HN 0.123 8.197 8.190 -0.193 0.000 0.457 426 F N 7.983 127.962 119.950 0.047 0.000 2.483 426 F HA 0.323 4.874 4.527 0.040 0.000 0.329 426 F C -0.591 175.227 175.800 0.030 0.000 1.064 426 F CA -0.942 57.084 58.000 0.043 0.000 0.986 426 F CB 3.442 42.477 39.000 0.058 0.000 1.218 426 F HN 0.666 9.122 8.300 0.259 0.000 0.484 427 S N -0.903 114.947 115.700 0.250 0.000 2.718 427 S HA 0.306 4.841 4.470 0.110 0.000 0.300 427 S C -0.115 174.554 174.600 0.116 0.000 1.117 427 S CA -0.958 57.323 58.200 0.136 0.000 1.002 427 S CB 1.932 65.186 63.200 0.091 0.000 1.092 427 S HN 0.056 8.559 8.310 0.322 0.000 0.542 428 T N 0.430 115.026 114.554 0.070 0.000 2.936 428 T HA 0.269 4.643 4.350 0.039 0.000 0.282 428 T C -1.827 172.891 174.700 0.031 0.000 1.003 428 T CA -0.982 61.144 62.100 0.043 0.000 1.005 428 T CB 1.332 70.219 68.868 0.030 0.000 1.097 428 T HN 0.094 8.371 8.240 0.061 0.000 0.532 429 A N 1.374 124.204 122.820 0.016 0.000 2.435 429 A HA 0.167 4.496 4.320 0.015 0.000 0.296 429 A C -1.605 175.982 177.584 0.005 0.000 1.147 429 A CA -1.103 50.940 52.037 0.011 0.000 0.775 429 A CB 2.044 21.048 19.000 0.006 0.000 1.340 429 A HN 0.222 8.377 8.150 0.009 0.000 0.427 430 E N -1.287 118.916 120.200 0.004 0.000 4.675 430 E HA -0.231 4.120 4.350 0.002 0.000 0.163 430 E C -1.520 175.083 176.600 0.004 0.000 1.720 430 E CA 0.202 56.603 56.400 0.001 0.000 1.052 430 E CB 0.064 29.763 29.700 -0.003 0.000 1.047 430 E HN 0.139 8.502 8.360 0.005 0.000 0.344 431 D N 1.700 122.103 120.400 0.005 0.000 2.583 431 D HA -0.282 4.600 4.640 0.008 -0.238 0.232 431 D C 0.937 177.240 176.300 0.005 0.000 1.128 431 D CA 1.070 55.074 54.000 0.006 0.000 0.859 431 D CB -0.187 40.617 40.800 0.006 0.000 1.169 431 D HN 0.143 8.516 8.370 0.005 0.000 0.481 432 N N 1.076 119.780 118.700 0.006 0.000 2.846 432 N HA -0.470 4.274 4.740 0.006 0.000 0.249 432 N C -0.677 174.835 175.510 0.004 0.000 1.090 432 N CA 1.149 54.202 53.050 0.005 0.000 0.674 432 N CB -0.839 37.651 38.487 0.004 0.000 0.938 432 N HN 0.350 8.795 8.380 0.007 -0.060 0.559 433 Q N -0.887 118.915 119.800 0.004 0.000 2.349 433 Q HA 0.125 4.465 4.340 -0.000 0.000 0.209 433 Q C 1.017 177.019 176.000 0.003 0.000 0.920 433 Q CA -0.230 55.574 55.803 0.002 0.000 0.901 433 Q CB 0.152 28.890 28.738 -0.001 0.000 1.021 433 Q HN 0.242 8.516 8.270 0.006 0.000 0.519 434 S N -2.113 113.591 115.700 0.007 0.000 3.225 434 S HA -0.431 4.150 4.470 0.012 -0.104 0.308 434 S C -1.526 173.080 174.600 0.011 0.000 1.270 434 S CA 0.821 59.027 58.200 0.010 0.000 1.011 434 S CB -0.473 62.732 63.200 0.009 0.000 1.138 434 S HN -0.085 8.229 8.310 0.008 0.000 0.661 435 A N -4.245 118.579 122.820 0.006 0.000 2.547 435 A HA 0.171 4.551 4.320 0.012 -0.053 0.298 435 A C -2.423 175.155 177.584 -0.011 0.000 1.062 435 A CA -0.279 51.760 52.037 0.003 0.000 0.748 435 A CB 2.664 21.665 19.000 0.002 0.000 1.288 435 A HN -0.767 7.437 8.150 0.004 -0.052 0.396 436 V N 1.775 121.678 119.914 -0.018 0.000 2.612 436 V HA 0.264 4.362 4.120 -0.036 0.000 0.301 436 V C -0.911 175.117 176.094 -0.111 0.000 1.046 436 V CA -2.426 59.847 62.300 -0.045 0.000 0.946 436 V CB 3.261 35.071 31.823 -0.022 0.000 1.003 436 V HN 0.361 8.459 8.190 -0.005 0.090 0.459 437 T N 8.833 123.311 114.554 -0.128 0.000 2.781 437 T HA 0.226 4.434 4.350 -0.237 0.000 0.305 437 T C -0.949 173.602 174.700 -0.247 0.000 1.001 437 T CA -0.491 61.498 62.100 -0.186 0.000 0.950 437 T CB -0.094 68.709 68.868 -0.109 0.000 0.955 437 T HN 0.267 8.451 8.240 -0.093 0.000 0.471 438 I N 8.071 128.349 120.570 -0.488 0.000 2.337 438 I HA 0.165 4.193 4.170 -0.236 0.000 0.285 438 I C -1.943 173.955 176.117 -0.364 0.000 1.041 438 I CA -1.772 59.248 61.300 -0.467 0.000 1.199 438 I CB -0.926 36.695 38.000 -0.632 0.000 1.370 438 I HN -0.146 7.637 8.210 -0.712 0.000 0.470 439 H N 9.130 128.079 119.070 -0.202 0.000 2.458 439 H HA 0.414 5.034 4.556 -0.073 -0.108 0.330 439 H C -1.332 173.981 175.328 -0.025 0.000 1.111 439 H CA -1.788 54.204 56.048 -0.094 0.000 1.245 439 H CB 2.442 32.153 29.762 -0.085 0.000 1.456 439 H HN -0.038 8.236 8.280 -0.009 0.000 0.488 440 V N 3.788 123.699 119.914 -0.004 0.000 2.304 440 V HA 0.130 4.333 4.120 0.137 0.000 0.269 440 V C -2.435 173.769 176.094 0.183 0.000 1.036 440 V CA -1.185 61.179 62.300 0.106 0.000 0.840 440 V CB -0.104 31.760 31.823 0.068 0.000 1.036 440 V HN 0.824 8.798 8.190 -0.360 0.000 0.466 441 L N 7.349 128.717 121.223 0.242 0.000 2.276 441 L HA 0.384 4.878 4.340 0.256 0.000 0.286 441 L C -1.720 175.179 176.870 0.049 0.000 1.024 441 L CA -1.822 53.122 54.840 0.174 0.000 0.826 441 L CB 0.950 43.043 42.059 0.058 0.000 1.211 441 L HN 0.097 8.432 8.230 0.176 0.000 0.422 442 Q N 8.189 128.012 119.800 0.039 0.000 2.465 442 Q HA 0.252 4.708 4.340 -0.016 -0.126 0.237 442 Q C -1.675 174.325 176.000 -0.000 0.000 1.051 442 Q CA -1.029 54.776 55.803 0.003 0.000 0.874 442 Q CB 0.779 29.517 28.738 0.000 0.000 1.207 442 Q HN 0.034 8.342 8.270 0.062 0.000 0.508 443 G N 2.315 111.108 108.800 -0.012 0.000 2.523 443 G HA2 0.151 4.105 3.960 -0.011 0.000 0.291 443 G HA3 0.151 4.299 3.960 -0.009 -0.194 0.291 443 G C -2.203 172.685 174.900 -0.020 0.000 1.450 443 G CA 0.337 45.429 45.100 -0.013 0.000 0.790 443 G HN -0.572 7.706 8.290 -0.020 0.000 0.496 444 E N 0.101 120.291 120.200 -0.017 0.000 2.460 444 E HA 0.233 4.570 4.350 -0.022 0.000 0.249 444 E C -1.108 175.482 176.600 -0.016 0.000 0.962 444 E CA -0.279 56.110 56.400 -0.018 0.000 0.787 444 E CB 1.279 30.969 29.700 -0.016 0.000 1.341 444 E HN -0.178 8.275 8.360 -0.014 -0.100 0.407 445 R N 2.367 122.856 120.500 -0.018 0.000 2.741 445 R HA 0.269 4.600 4.340 -0.014 0.000 0.276 445 R C -1.908 174.380 176.300 -0.020 0.000 1.028 445 R CA -1.083 55.007 56.100 -0.017 0.000 0.865 445 R CB 1.235 31.526 30.300 -0.015 0.000 1.268 445 R HN -0.258 7.999 8.270 -0.022 0.000 0.475 446 K N 0.722 121.111 120.400 -0.017 0.000 2.218 446 K HA 0.136 4.444 4.320 -0.020 0.000 0.276 446 K C 0.008 176.595 176.600 -0.022 0.000 1.022 446 K CA -0.174 56.102 56.287 -0.019 0.000 0.946 446 K CB 0.585 33.076 32.500 -0.015 0.000 1.000 446 K HN 0.107 8.348 8.250 -0.015 0.000 0.468 447 R N -1.389 119.095 120.500 -0.026 0.000 2.690 447 R HA -0.315 4.005 4.340 -0.034 0.000 0.306 447 R C -0.869 175.411 176.300 -0.035 0.000 0.979 447 R CA 0.105 56.187 56.100 -0.030 0.000 0.761 447 R CB -2.085 28.201 30.300 -0.024 0.000 2.077 447 R HN 0.358 8.612 8.270 -0.027 0.000 0.486 448 A N 2.321 125.113 122.820 -0.047 0.000 2.847 448 A HA -0.094 4.277 4.320 -0.042 -0.077 0.194 448 A C 0.402 177.953 177.584 -0.056 0.000 1.893 448 A CA 0.354 52.358 52.037 -0.055 0.000 0.983 448 A CB 0.460 19.413 19.000 -0.078 0.000 1.762 448 A HN -0.179 7.940 8.150 -0.051 0.000 0.802 449 A N -3.293 119.480 122.820 -0.077 0.000 2.832 449 A HA -0.438 3.831 4.320 -0.086 0.000 0.280 449 A C -1.296 176.269 177.584 -0.033 0.000 1.464 449 A CA 1.547 53.543 52.037 -0.067 0.000 0.804 449 A CB -2.054 16.907 19.000 -0.065 0.000 1.020 449 A HN 0.544 8.632 8.150 -0.103 0.000 0.563 450 D N -6.047 114.339 120.400 -0.023 0.000 2.006 450 D HA -0.092 4.545 4.640 -0.005 0.000 0.470 450 D C -0.315 175.983 176.300 -0.003 0.000 0.943 450 D CA -0.685 53.309 54.000 -0.010 0.000 0.970 450 D CB 0.199 40.991 40.800 -0.013 0.000 1.599 450 D HN 0.009 8.339 8.370 -0.029 0.022 0.516 451 N N 0.336 119.033 118.700 -0.005 0.000 2.267 451 N HA -0.150 4.590 4.740 0.000 0.000 0.266 451 N C -0.441 175.079 175.510 0.017 0.000 1.295 451 N CA 0.627 53.678 53.050 0.002 0.000 0.914 451 N CB 0.954 39.439 38.487 -0.003 0.000 1.083 451 N HN -0.465 7.907 8.380 -0.014 0.000 0.507 452 K N -0.041 120.370 120.400 0.019 0.000 2.294 452 K HA -0.002 4.333 4.320 0.025 0.000 0.288 452 K C -1.031 175.601 176.600 0.053 0.000 1.072 452 K CA -0.288 56.015 56.287 0.027 0.000 0.960 452 K CB -0.648 31.861 32.500 0.015 0.000 1.043 452 K HN 0.129 8.386 8.250 0.011 0.000 0.455 453 S N 5.856 121.600 115.700 0.074 0.000 2.416 453 S HA 0.052 4.660 4.470 0.229 0.000 0.302 453 S C 0.469 175.095 174.600 0.043 0.000 1.120 453 S CA 0.037 58.317 58.200 0.133 0.000 1.067 453 S CB -0.304 62.999 63.200 0.172 0.000 1.057 453 S HN 0.004 8.348 8.310 0.057 0.000 0.518 454 L N 5.724 126.961 121.223 0.022 0.000 1.933 454 L HA -0.265 4.073 4.340 -0.004 0.000 0.220 454 L C 0.866 177.697 176.870 -0.065 0.000 1.078 454 L CA 2.432 57.261 54.840 -0.018 0.000 0.773 454 L CB 0.318 42.374 42.059 -0.005 0.000 0.890 454 L HN -0.146 8.125 8.230 0.069 0.000 0.434 455 G N -6.286 102.416 108.800 -0.163 0.000 2.576 455 G HA2 0.220 4.103 3.960 -0.128 0.000 0.290 455 G HA3 0.220 4.148 3.960 -0.054 0.000 0.290 455 G C -3.436 171.279 174.900 -0.308 0.000 1.442 455 G CA -0.464 44.542 45.100 -0.157 0.000 0.792 455 G HN -0.782 7.371 8.290 -0.228 0.000 0.491 456 Q N -1.145 118.563 119.800 -0.153 0.000 2.304 456 Q HA 0.476 4.685 4.340 -0.218 0.000 0.270 456 Q C -0.960 175.085 176.000 0.075 0.000 1.035 456 Q CA -0.901 54.827 55.803 -0.125 0.000 0.781 456 Q CB 2.558 31.237 28.738 -0.098 0.000 1.261 456 Q HN -0.002 8.229 8.270 -0.065 0.000 0.444 457 F N 3.047 122.973 119.950 -0.040 0.000 2.578 457 F HA 0.420 4.940 4.527 -0.012 0.000 0.311 457 F C -2.287 173.516 175.800 0.005 0.000 1.094 457 F CA -0.956 57.037 58.000 -0.012 0.000 0.923 457 F CB 2.669 41.665 39.000 -0.006 0.000 1.230 457 F HN -0.113 8.073 8.300 -0.191 0.000 0.450 458 N N 3.403 122.149 118.700 0.077 0.000 2.419 458 N HA 0.148 4.786 4.740 -0.170 0.000 0.277 458 N C -1.451 174.117 175.510 0.096 0.000 1.006 458 N CA -0.564 52.474 53.050 -0.020 0.000 0.923 458 N CB 1.255 39.747 38.487 0.009 0.000 1.140 458 N HN 0.082 8.574 8.380 0.186 0.000 0.488 459 L N 5.457 126.694 121.223 0.023 0.000 2.365 459 L HA 0.345 4.790 4.340 0.174 0.000 0.267 459 L C -2.262 174.639 176.870 0.051 0.000 1.033 459 L CA -2.180 52.721 54.840 0.102 0.000 0.802 459 L CB 2.331 44.457 42.059 0.113 0.000 1.267 459 L HN 0.316 8.490 8.230 -0.094 0.000 0.457 460 D N -1.916 118.518 120.400 0.057 0.000 2.886 460 D HA 0.121 4.895 4.640 0.027 -0.118 0.216 460 D C -0.879 175.442 176.300 0.035 0.000 1.256 460 D CA -1.019 53.003 54.000 0.037 0.000 0.844 460 D CB 2.654 43.474 40.800 0.032 0.000 1.669 460 D HN -0.067 8.348 8.370 0.075 0.000 0.513 461 G N 0.974 109.790 108.800 0.027 0.000 2.507 461 G HA2 -0.110 3.862 3.960 0.021 0.000 0.225 461 G HA3 -0.110 3.867 3.960 0.028 0.000 0.225 461 G C -1.505 173.409 174.900 0.023 0.000 1.078 461 G CA 0.098 45.212 45.100 0.025 0.000 0.939 461 G HN 0.171 8.356 8.290 0.023 0.119 0.538 462 I N -3.742 116.840 120.570 0.020 0.000 2.871 462 I HA 0.072 4.253 4.170 0.019 0.000 0.284 462 I C -1.317 174.809 176.117 0.014 0.000 1.390 462 I CA -2.461 58.850 61.300 0.019 0.000 0.958 462 I CB 0.529 38.542 38.000 0.021 0.000 1.618 462 I HN -0.595 7.521 8.210 0.018 0.105 0.595 463 N N 3.850 122.557 118.700 0.013 0.000 2.207 463 N HA -0.070 4.676 4.740 0.010 0.000 0.220 463 N C -0.986 174.530 175.510 0.010 0.000 1.303 463 N CA 0.070 53.126 53.050 0.010 0.000 0.875 463 N CB -0.432 38.061 38.487 0.010 0.000 1.094 463 N HN -0.258 8.130 8.380 0.014 0.000 0.435 464 P HA -0.291 4.134 4.420 0.007 0.000 0.231 464 P C -1.750 175.555 177.300 0.009 0.000 1.048 464 P CA 1.358 64.463 63.100 0.008 0.000 0.925 464 P CB -1.306 30.398 31.700 0.006 0.000 0.852 465 A N 4.476 127.302 122.820 0.010 0.000 2.359 465 A HA 0.380 4.706 4.320 0.010 0.000 0.303 465 A C -2.130 175.460 177.584 0.011 0.000 1.066 465 A CA -2.865 49.179 52.037 0.011 0.000 0.730 465 A CB 2.451 21.459 19.000 0.014 0.000 1.211 465 A HN -0.365 7.876 8.150 0.009 -0.086 0.439 466 P HA -0.020 4.573 4.420 0.008 -0.168 0.246 466 P C -1.388 175.919 177.300 0.012 0.000 1.686 466 P CA -1.186 61.919 63.100 0.009 0.000 0.867 466 P CB -1.633 30.072 31.700 0.008 0.000 1.733 467 R N -3.542 116.967 120.500 0.014 0.000 3.229 467 R HA -0.601 3.752 4.340 0.022 0.000 0.558 467 R C 1.457 177.769 176.300 0.019 0.000 0.879 467 R CA 1.110 57.221 56.100 0.019 0.000 1.671 467 R CB -0.106 30.205 30.300 0.018 0.000 2.047 467 R HN -0.275 7.889 8.270 0.014 0.115 0.564 468 G N 2.632 111.446 108.800 0.024 0.000 2.708 468 G HA2 -0.422 3.553 3.960 0.024 0.000 0.229 468 G HA3 -0.422 3.548 3.960 0.017 0.000 0.229 468 G C -0.654 174.259 174.900 0.020 0.000 1.236 468 G CA 1.148 46.261 45.100 0.021 0.000 0.749 468 G HN 0.630 8.938 8.290 0.030 0.000 0.515 469 M N 2.246 121.857 119.600 0.018 0.000 2.099 469 M HA 0.142 4.631 4.480 0.014 0.000 0.262 469 M C -1.462 174.850 176.300 0.021 0.000 1.067 469 M CA 1.734 57.044 55.300 0.017 0.000 1.124 469 M CB -0.583 32.026 32.600 0.014 0.000 1.353 469 M HN -0.375 7.818 8.290 0.017 0.108 0.410 470 P HA -0.150 4.287 4.420 0.028 0.000 0.263 470 P C -2.094 175.230 177.300 0.040 0.000 1.175 470 P CA 0.192 63.311 63.100 0.032 0.000 0.761 470 P CB 0.152 31.873 31.700 0.035 0.000 0.794 471 Q N 3.132 122.956 119.800 0.040 0.000 2.363 471 Q HA 0.244 4.613 4.340 0.049 0.000 0.265 471 Q C -1.870 174.165 176.000 0.058 0.000 1.032 471 Q CA -0.810 55.020 55.803 0.045 0.000 0.746 471 Q CB 2.136 30.892 28.738 0.030 0.000 1.237 471 Q HN 0.214 8.505 8.270 0.036 0.000 0.475 472 I N 8.069 128.691 120.570 0.087 0.000 2.382 472 I HA 0.689 5.281 4.170 0.084 -0.372 0.286 472 I C -1.923 174.273 176.117 0.132 0.000 1.002 472 I CA -1.132 60.232 61.300 0.107 0.000 1.135 472 I CB 3.153 41.227 38.000 0.122 0.000 1.288 472 I HN 0.043 8.313 8.210 0.100 0.000 0.448 473 E N 8.701 128.957 120.200 0.094 0.000 2.156 473 E HA 0.949 5.635 4.350 0.101 -0.276 0.279 473 E C -0.800 175.832 176.600 0.053 0.000 0.965 473 E CA -2.100 54.344 56.400 0.074 0.000 0.789 473 E CB 2.627 32.343 29.700 0.026 0.000 1.098 473 E HN 0.039 8.443 8.360 0.074 0.000 0.397 474 V N 4.491 124.432 119.914 0.045 0.000 2.384 474 V HA 1.132 5.539 4.120 -0.073 -0.331 0.287 474 V C -0.524 175.175 176.094 -0.659 0.000 1.020 474 V CA -3.209 59.011 62.300 -0.134 0.000 0.850 474 V CB 1.036 32.938 31.823 0.132 0.000 0.987 474 V HN 0.237 8.502 8.190 0.124 0.000 0.436 475 T N 9.787 123.942 114.554 -0.665 0.000 2.807 475 T HA 0.805 4.906 4.350 -0.815 -0.240 0.279 475 T C -1.286 173.006 174.700 -0.679 0.000 0.993 475 T CA -0.582 61.102 62.100 -0.693 0.000 0.970 475 T CB 2.363 71.080 68.868 -0.252 0.000 0.950 475 T HN -0.048 7.963 8.240 -0.381 0.000 0.441 476 F N 4.009 124.030 119.950 0.118 0.000 2.553 476 F HA 0.726 5.612 4.527 0.097 -0.301 0.335 476 F C -1.384 174.463 175.800 0.079 0.000 1.148 476 F CA -2.868 55.192 58.000 0.099 0.000 0.963 476 F CB 2.107 41.165 39.000 0.098 0.000 1.217 476 F HN -0.112 7.945 8.300 -0.405 0.000 0.441 477 D N 3.924 124.446 120.400 0.204 0.000 2.303 477 D HA 0.871 5.894 4.640 0.138 -0.300 0.236 477 D C -0.537 175.785 176.300 0.037 0.000 1.068 477 D CA -2.058 52.020 54.000 0.131 0.000 0.830 477 D CB 2.413 43.306 40.800 0.155 0.000 1.109 477 D HN 0.019 8.509 8.370 0.200 0.000 0.496 478 I N 6.474 127.067 120.570 0.038 0.000 2.336 478 I HA 0.762 5.167 4.170 -0.060 -0.271 0.292 478 I C -1.304 174.800 176.117 -0.021 0.000 0.991 478 I CA -1.987 59.306 61.300 -0.012 0.000 1.227 478 I CB 1.011 39.019 38.000 0.015 0.000 1.366 478 I HN 0.242 8.495 8.210 0.072 0.000 0.466 479 D N 7.005 127.371 120.400 -0.057 0.000 2.326 479 D HA 0.318 4.952 4.640 -0.010 0.000 0.251 479 D C 0.020 176.307 176.300 -0.021 0.000 1.023 479 D CA -1.035 52.945 54.000 -0.032 0.000 0.966 479 D CB 3.206 43.981 40.800 -0.043 0.000 1.156 479 D HN -0.178 8.134 8.370 -0.098 0.000 0.494 480 A N 0.104 122.919 122.820 -0.008 0.000 1.865 480 A HA -0.267 4.051 4.320 -0.004 0.000 0.217 480 A C 0.739 178.318 177.584 -0.009 0.000 1.191 480 A CA 2.862 54.896 52.037 -0.005 0.000 0.623 480 A CB -0.554 18.447 19.000 0.000 0.000 0.826 480 A HN 0.285 8.433 8.150 -0.003 0.000 0.444 481 D N -3.241 117.153 120.400 -0.011 0.000 2.158 481 D HA -0.292 4.344 4.640 -0.007 0.000 0.197 481 D C 0.872 177.162 176.300 -0.017 0.000 0.995 481 D CA 1.056 55.049 54.000 -0.011 0.000 0.846 481 D CB 0.110 40.904 40.800 -0.009 0.000 0.941 481 D HN -0.137 8.228 8.370 -0.009 0.000 0.456 482 G N -1.612 107.171 108.800 -0.028 0.000 2.629 482 G HA2 -0.319 3.676 3.960 -0.030 0.000 0.154 482 G HA3 -0.319 3.627 3.960 -0.023 0.000 0.154 482 G C -1.883 172.986 174.900 -0.051 0.000 1.077 482 G CA -0.402 44.679 45.100 -0.032 0.000 0.831 482 G HN -0.468 7.682 8.290 -0.034 0.120 0.495 483 I N -1.018 119.499 120.570 -0.089 0.000 2.892 483 I HA 0.267 4.375 4.170 -0.102 0.000 0.306 483 I C -2.193 173.795 176.117 -0.216 0.000 1.078 483 I CA -1.469 59.741 61.300 -0.150 0.000 1.032 483 I CB 4.029 41.911 38.000 -0.197 0.000 1.229 483 I HN -0.928 7.228 8.210 -0.089 0.000 0.435 484 L N 3.048 124.141 121.223 -0.217 0.000 2.409 484 L HA 0.783 5.284 4.340 -0.162 -0.258 0.272 484 L C -2.172 174.618 176.870 -0.134 0.000 0.980 484 L CA -1.184 53.566 54.840 -0.151 0.000 0.826 484 L CB 3.737 45.788 42.059 -0.013 0.000 1.268 484 L HN 0.240 8.369 8.230 -0.169 0.000 0.407 485 H N 7.195 126.296 119.070 0.052 0.000 2.641 485 H HA 0.381 5.058 4.556 -0.026 -0.137 0.295 485 H C -0.324 175.017 175.328 0.022 0.000 1.070 485 H CA -1.492 54.560 56.048 0.006 0.000 1.257 485 H CB 0.923 30.676 29.762 -0.014 0.000 1.393 485 H HN 0.312 8.556 8.280 -0.059 0.000 0.464 486 V N 7.625 127.602 119.914 0.104 0.000 2.532 486 V HA 0.889 5.370 4.120 0.125 -0.286 0.295 486 V C -0.950 175.088 176.094 -0.093 0.000 1.041 486 V CA -1.108 61.245 62.300 0.088 0.000 0.926 486 V CB 2.352 34.325 31.823 0.250 0.000 0.992 486 V HN -0.123 8.100 8.190 0.056 0.000 0.457 487 S N 4.084 119.762 115.700 -0.037 0.000 2.614 487 S HA 0.500 5.032 4.470 -0.129 -0.140 0.275 487 S C -2.404 172.240 174.600 0.073 0.000 1.161 487 S CA -0.707 57.466 58.200 -0.045 0.000 0.969 487 S CB 2.574 65.726 63.200 -0.080 0.000 1.059 487 S HN -0.187 8.101 8.310 -0.036 0.000 0.482 488 A N 5.915 128.846 122.820 0.185 0.000 2.330 488 A HA 0.969 5.680 4.320 0.127 -0.314 0.313 488 A C -2.025 175.631 177.584 0.120 0.000 1.124 488 A CA -2.157 49.990 52.037 0.182 0.000 0.774 488 A CB 3.261 22.415 19.000 0.256 0.000 1.198 488 A HN 0.018 8.288 8.150 0.200 0.000 0.465 489 K N 2.785 123.231 120.400 0.077 0.000 2.123 489 K HA 0.363 4.715 4.320 0.054 0.000 0.259 489 K C -1.729 174.905 176.600 0.055 0.000 0.960 489 K CA -1.527 54.793 56.287 0.054 0.000 0.872 489 K CB 2.988 35.507 32.500 0.030 0.000 1.079 489 K HN -0.326 8.042 8.250 0.073 -0.074 0.440 490 D N 4.912 125.339 120.400 0.045 0.000 2.375 490 D HA 0.494 5.305 4.640 0.045 -0.144 0.247 490 D C -0.673 175.644 176.300 0.029 0.000 1.061 490 D CA -0.988 53.036 54.000 0.040 0.000 0.834 490 D CB 2.622 43.446 40.800 0.039 0.000 1.247 490 D HN 0.113 8.508 8.370 0.041 0.000 0.489 491 K N 3.395 123.812 120.400 0.028 0.000 2.296 491 K HA 0.225 4.556 4.320 0.018 0.000 0.257 491 K C -1.035 175.576 176.600 0.018 0.000 1.088 491 K CA -1.253 55.047 56.287 0.021 0.000 0.980 491 K CB -0.747 31.765 32.500 0.020 0.000 1.430 491 K HN -0.058 8.211 8.250 0.032 0.000 0.441 492 N N 3.412 122.122 118.700 0.016 0.000 2.126 492 N HA 0.017 4.765 4.740 0.012 0.000 0.308 492 N C -0.639 174.879 175.510 0.012 0.000 1.133 492 N CA 1.696 54.755 53.050 0.014 0.000 0.712 492 N CB 1.849 40.345 38.487 0.015 0.000 1.868 492 N HN 0.054 8.443 8.380 0.016 0.000 0.741 493 S N -1.180 114.528 115.700 0.013 0.000 2.615 493 S HA 0.160 4.636 4.470 0.009 0.000 0.277 493 S C 0.905 175.511 174.600 0.011 0.000 1.068 493 S CA 0.676 58.883 58.200 0.011 0.000 1.315 493 S CB 2.575 65.782 63.200 0.012 0.000 1.193 493 S HN -0.256 8.063 8.310 0.015 0.000 0.656 494 G N 2.166 110.974 108.800 0.013 0.000 2.140 494 G HA2 -0.299 3.668 3.960 0.011 0.000 0.211 494 G HA3 -0.299 3.666 3.960 0.008 0.000 0.211 494 G C -0.535 174.373 174.900 0.013 0.000 1.013 494 G CA 0.202 45.309 45.100 0.011 0.000 0.705 494 G HN -0.215 8.084 8.290 0.015 0.000 0.508 495 K N 0.239 120.650 120.400 0.018 0.000 2.110 495 K HA 0.208 4.539 4.320 0.017 0.000 0.263 495 K C -1.508 175.110 176.600 0.030 0.000 0.975 495 K CA -0.575 55.725 56.287 0.022 0.000 0.895 495 K CB 1.624 34.139 32.500 0.026 0.000 1.060 495 K HN -0.367 7.895 8.250 0.020 0.000 0.448 496 E N 1.758 121.975 120.200 0.029 0.000 2.388 496 E HA 0.334 4.835 4.350 0.058 -0.116 0.282 496 E C -2.141 174.474 176.600 0.025 0.000 1.026 496 E CA -0.422 55.999 56.400 0.035 0.000 0.820 496 E CB 2.999 32.710 29.700 0.019 0.000 1.226 496 E HN 0.182 8.556 8.360 0.022 0.000 0.432 497 Q N 1.691 121.512 119.800 0.035 0.000 2.379 497 Q HA 0.407 4.729 4.340 -0.030 0.000 0.278 497 Q C -2.421 173.512 176.000 -0.111 0.000 1.068 497 Q CA -1.167 54.628 55.803 -0.012 0.000 0.816 497 Q CB 4.699 33.457 28.738 0.033 0.000 1.387 497 Q HN 0.159 8.472 8.270 0.073 0.000 0.413 498 K N 1.237 121.528 120.400 -0.182 0.000 2.385 498 K HA 0.861 5.065 4.320 -0.405 -0.126 0.248 498 K C -1.158 175.250 176.600 -0.320 0.000 0.955 498 K CA -1.766 54.350 56.287 -0.285 0.000 0.816 498 K CB 2.934 35.325 32.500 -0.183 0.000 1.250 498 K HN 0.225 8.395 8.250 -0.133 0.000 0.434 499 I N 0.997 121.329 120.570 -0.397 0.000 2.894 499 I HA 0.352 4.418 4.170 -0.173 0.000 0.302 499 I C -2.471 173.581 176.117 -0.107 0.000 1.188 499 I CA -1.011 60.130 61.300 -0.264 0.000 1.014 499 I CB 4.096 41.889 38.000 -0.345 0.000 1.242 499 I HN 0.298 8.233 8.210 -0.459 0.000 0.430 500 T N 7.432 121.983 114.554 -0.005 0.000 2.829 500 T HA 0.550 5.158 4.350 0.180 -0.150 0.282 500 T C -0.697 174.021 174.700 0.030 0.000 0.990 500 T CA -1.505 60.656 62.100 0.101 0.000 1.028 500 T CB 0.635 69.606 68.868 0.172 0.000 0.951 500 T HN -0.029 8.195 8.240 -0.027 0.000 0.460 501 I N 7.437 128.015 120.570 0.013 0.000 2.500 501 I HA 0.197 4.368 4.170 0.002 0.000 0.286 501 I C -1.411 174.694 176.117 -0.021 0.000 1.063 501 I CA -0.846 60.454 61.300 -0.000 0.000 1.062 501 I CB 3.197 41.204 38.000 0.011 0.000 1.223 501 I HN 0.668 8.881 8.210 0.006 0.000 0.435 502 K N 7.911 128.300 120.400 -0.017 0.000 2.402 502 K HA -0.128 4.277 4.320 -0.039 -0.108 0.285 502 K C 0.056 176.644 176.600 -0.020 0.000 1.054 502 K CA 0.562 56.834 56.287 -0.024 0.000 1.001 502 K CB -0.605 31.887 32.500 -0.014 0.000 0.946 502 K HN 0.380 8.624 8.250 -0.009 0.000 0.473 503 A N 6.746 129.551 122.820 -0.026 0.000 1.849 503 A HA -0.266 4.046 4.320 -0.014 0.000 0.216 503 A C -0.423 177.154 177.584 -0.011 0.000 1.225 503 A CA 2.648 54.674 52.037 -0.018 0.000 0.653 503 A CB 0.316 19.304 19.000 -0.021 0.000 0.844 503 A HN 0.360 8.387 8.150 -0.038 0.100 0.453 504 S N -5.730 109.964 115.700 -0.011 0.000 2.333 504 S HA 0.181 4.648 4.470 -0.005 0.000 0.208 504 S C -0.798 173.798 174.600 -0.006 0.000 0.911 504 S CA 0.376 58.572 58.200 -0.006 0.000 1.075 504 S CB 0.107 63.304 63.200 -0.004 0.000 1.293 504 S HN 0.094 8.396 8.310 -0.014 0.000 0.396 505 S N 4.755 120.452 115.700 -0.006 0.000 3.597 505 S HA 0.038 4.505 4.470 -0.005 0.000 0.206 505 S C 0.371 174.969 174.600 -0.003 0.000 0.948 505 S CA -0.334 57.863 58.200 -0.005 0.000 0.863 505 S CB 0.802 63.998 63.200 -0.006 0.000 1.015 505 S HN 0.006 8.313 8.310 -0.006 0.000 0.616 506 G N 1.714 110.513 108.800 -0.003 0.000 2.561 506 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.289 506 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.289 506 G C -0.352 174.548 174.900 -0.001 0.000 1.169 506 G CA 0.188 45.287 45.100 -0.001 0.000 0.980 506 G HN 0.045 8.333 8.290 -0.003 0.000 0.550 507 L N 0.000 121.223 121.223 -0.000 0.000 2.949 507 L HA 0.000 4.340 4.340 0.000 0.000 0.249 507 L CA 0.000 54.840 54.840 0.000 0.000 0.813 507 L CB 0.000 42.059 42.059 0.000 0.000 0.961 507 L HN 0.000 8.230 8.230 -0.000 0.000 0.502