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 1toz_9_A DATA FIRST_RESID 411 DATA SEQUENCE QDVDEcSLGA NPcEHAGKcI NTLGSFEcQc LQGYTGPRcE IDVNEcVSNP DATA SEQUENCE cQNDATcLDQ IGEFQcIcMP GYEGVHcEVN TDEcASSPcL HNGRcLDKIN DATA SEQUENCE EFQcEcPTGF TGHLcQ 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 411 Q HA 0.000 4.349 4.340 0.015 0.000 0.214 411 Q C 0.000 176.010 176.000 0.017 0.000 1.003 411 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 411 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 412 D N -0.024 120.390 120.400 0.023 0.000 2.687 412 D HA 0.534 5.189 4.640 0.024 0.000 0.264 412 D C -2.140 174.178 176.300 0.030 0.000 1.091 412 D CA -0.730 53.286 54.000 0.028 0.000 1.123 412 D CB 2.228 43.050 40.800 0.038 0.000 1.407 412 D HN 0.054 8.438 8.370 0.024 0.000 0.591 413 V N -0.506 119.428 119.914 0.034 0.000 2.837 413 V HA 0.079 4.212 4.120 0.021 0.000 0.310 413 V C -1.226 174.892 176.094 0.040 0.000 1.059 413 V CA -0.972 61.344 62.300 0.028 0.000 1.004 413 V CB 2.221 34.055 31.823 0.018 0.000 1.045 413 V HN 0.235 8.448 8.190 0.038 0.000 0.465 414 D N 5.622 126.035 120.400 0.021 0.000 2.558 414 D HA 0.062 4.739 4.640 0.062 0.000 0.221 414 D C 0.378 176.654 176.300 -0.041 0.000 1.143 414 D CA -0.957 53.054 54.000 0.019 0.000 1.010 414 D CB -0.978 39.825 40.800 0.005 0.000 1.068 414 D HN 0.366 8.742 8.370 0.009 0.000 0.511 415 E N 2.819 123.000 120.200 -0.032 0.000 2.333 415 E HA -0.358 3.924 4.350 -0.114 0.000 0.200 415 E C 0.819 177.132 176.600 -0.479 0.000 1.010 415 E CA 2.914 59.210 56.400 -0.173 0.000 0.841 415 E CB -0.337 29.343 29.700 -0.032 0.000 0.757 415 E HN -0.083 8.295 8.360 0.072 0.025 0.508 416 c N -2.481 115.844 118.600 -0.459 0.000 2.533 416 c HA 0.246 4.577 4.570 -0.766 -0.221 0.272 416 c C 1.527 175.492 174.090 -0.209 0.000 1.371 416 c CA -0.048 55.996 56.329 -0.475 0.000 1.758 416 c CB -1.120 41.259 42.510 -0.218 0.000 1.972 416 c HN -0.504 7.738 8.230 -0.209 -0.137 0.522 417 S N 1.254 116.876 115.700 -0.130 0.000 2.428 417 S HA -0.155 4.280 4.470 -0.058 0.000 0.230 417 S C 1.584 176.137 174.600 -0.078 0.000 1.014 417 S CA 2.892 61.048 58.200 -0.073 0.000 0.957 417 S CB 0.109 63.285 63.200 -0.040 0.000 0.784 417 S HN 0.110 8.274 8.310 -0.116 0.076 0.499 418 L N -0.419 120.742 121.223 -0.104 0.000 1.924 418 L HA -0.197 4.108 4.340 -0.059 0.000 0.222 418 L C 1.206 178.029 176.870 -0.078 0.000 1.081 418 L CA 1.996 56.785 54.840 -0.085 0.000 0.780 418 L CB 0.169 42.170 42.059 -0.096 0.000 0.891 418 L HN -0.698 7.334 8.230 -0.136 0.117 0.434 419 G N -6.143 102.595 108.800 -0.104 0.000 5.310 419 G HA2 -0.006 3.918 3.960 -0.061 0.000 0.203 419 G HA3 -0.006 3.921 3.960 -0.056 0.000 0.203 419 G C -1.741 173.104 174.900 -0.092 0.000 0.800 419 G CA 0.161 45.215 45.100 -0.076 0.000 0.754 419 G HN -0.027 8.173 8.290 -0.149 0.000 0.308 420 A N 1.037 123.758 122.820 -0.165 0.000 2.709 420 A HA 0.243 4.509 4.320 -0.089 0.000 0.332 420 A C -2.104 175.357 177.584 -0.205 0.000 1.241 420 A CA -0.438 51.488 52.037 -0.184 0.000 0.782 420 A CB 0.578 19.419 19.000 -0.264 0.000 1.109 420 A HN -0.554 7.464 8.150 -0.221 0.000 0.472 421 N N 4.376 123.040 118.700 -0.061 0.000 2.511 421 N HA 0.474 5.207 4.740 -0.011 0.000 0.249 421 N C -1.310 174.250 175.510 0.083 0.000 0.971 421 N CA -2.927 50.128 53.050 0.008 0.000 0.938 421 N CB 2.356 40.857 38.487 0.022 0.000 1.131 421 N HN 0.252 8.616 8.380 -0.028 0.000 0.505 422 P HA 0.058 4.555 4.420 0.128 0.000 0.219 422 P C 0.510 177.908 177.300 0.162 0.000 1.154 422 P CA 0.905 64.101 63.100 0.160 0.000 0.826 422 P CB 0.544 32.371 31.700 0.212 0.000 0.795 423 c N -2.730 115.970 118.600 0.166 0.000 2.393 423 c HA -0.190 4.630 4.570 0.253 -0.098 0.292 423 c C 0.710 174.905 174.090 0.176 0.000 1.347 423 c CA 1.522 57.953 56.329 0.170 0.000 1.810 423 c CB -1.715 40.834 42.510 0.065 0.000 1.899 423 c HN -0.102 8.225 8.230 0.162 0.000 0.532 424 E N -2.719 117.560 120.200 0.132 0.000 3.092 424 E HA -0.416 4.036 4.350 0.170 0.000 0.398 424 E C 0.004 176.714 176.600 0.183 0.000 1.486 424 E CA 2.634 59.116 56.400 0.137 0.000 1.183 424 E CB -1.673 28.026 29.700 -0.003 0.000 1.571 424 E HN -0.370 7.894 8.360 0.127 0.171 0.502 425 H N -1.126 118.016 119.070 0.120 0.000 2.785 425 H HA 0.168 4.757 4.556 0.055 0.000 0.268 425 H C -0.930 174.445 175.328 0.078 0.000 1.153 425 H CA -0.449 55.647 56.048 0.080 0.000 1.111 425 H CB 1.267 31.068 29.762 0.066 0.000 1.633 425 H HN 0.066 8.020 8.280 -0.543 0.000 0.576 426 A N 0.164 122.966 122.820 -0.030 0.000 2.768 426 A HA 0.175 4.446 4.320 -0.081 0.000 0.299 426 A C -2.231 175.120 177.584 -0.389 0.000 1.171 426 A CA -0.205 51.761 52.037 -0.119 0.000 0.759 426 A CB 0.859 19.849 19.000 -0.017 0.000 1.267 426 A HN -0.044 8.042 8.150 -0.019 0.052 0.421 427 G N 0.131 108.779 108.800 -0.253 0.000 2.313 427 G HA2 -0.003 3.733 3.960 -0.372 0.000 0.296 427 G HA3 -0.003 3.806 3.960 -0.251 0.000 0.296 427 G C -2.205 172.630 174.900 -0.108 0.000 1.356 427 G CA 0.287 45.228 45.100 -0.265 0.000 0.833 427 G HN -0.435 7.771 8.290 -0.139 0.000 0.552 428 K N 0.343 120.697 120.400 -0.077 0.000 2.425 428 K HA 0.431 4.738 4.320 -0.021 0.000 0.259 428 K C -1.579 175.030 176.600 0.014 0.000 0.978 428 K CA -2.389 53.882 56.287 -0.028 0.000 0.883 428 K CB 1.742 34.222 32.500 -0.033 0.000 1.110 428 K HN -0.204 7.884 8.250 -0.092 0.107 0.436 429 c N 6.551 125.173 118.600 0.037 0.000 2.265 429 c HA 0.326 5.049 4.570 0.114 -0.085 0.332 429 c C -0.655 173.479 174.090 0.074 0.000 1.248 429 c CA -1.958 54.421 56.329 0.082 0.000 1.727 429 c CB -1.030 41.530 42.510 0.083 0.000 2.348 429 c HN 0.671 8.916 8.230 0.025 0.000 0.519 430 I N 4.315 124.941 120.570 0.093 0.000 3.023 430 I HA 0.260 4.464 4.170 0.056 0.000 0.312 430 I C -1.897 174.286 176.117 0.111 0.000 1.056 430 I CA -2.314 59.030 61.300 0.073 0.000 1.033 430 I CB 3.015 41.041 38.000 0.043 0.000 1.233 430 I HN 1.148 9.287 8.210 0.113 0.138 0.462 431 N N 1.155 119.904 118.700 0.081 0.000 2.400 431 N HA 0.142 4.972 4.740 0.151 0.000 0.288 431 N C -1.320 174.231 175.510 0.068 0.000 1.024 431 N CA -0.868 52.239 53.050 0.095 0.000 0.894 431 N CB 1.472 39.998 38.487 0.065 0.000 1.173 431 N HN 0.055 8.468 8.380 0.056 0.000 0.487 432 T N 2.888 117.488 114.554 0.077 0.000 2.910 432 T HA 0.222 4.589 4.350 0.028 0.000 0.287 432 T C -1.597 173.126 174.700 0.039 0.000 1.050 432 T CA -2.089 60.033 62.100 0.038 0.000 1.011 432 T CB 2.328 71.200 68.868 0.008 0.000 1.195 432 T HN -0.056 8.256 8.240 0.119 0.000 0.540 433 L N 0.722 121.958 121.223 0.021 0.000 2.361 433 L HA -0.201 4.155 4.340 0.026 0.000 0.278 433 L C 1.537 178.419 176.870 0.021 0.000 1.113 433 L CA 0.742 55.594 54.840 0.020 0.000 0.849 433 L CB -0.032 42.034 42.059 0.012 0.000 1.155 433 L HN 0.079 8.316 8.230 0.011 0.000 0.452 434 G N 4.373 113.191 108.800 0.031 0.000 2.708 434 G HA2 -0.399 3.581 3.960 0.034 0.000 0.229 434 G HA3 -0.399 3.573 3.960 0.021 0.000 0.229 434 G C -0.559 174.374 174.900 0.055 0.000 1.236 434 G CA 0.679 45.799 45.100 0.033 0.000 0.749 434 G HN 0.528 9.120 8.290 0.035 -0.281 0.515 435 S N 1.287 117.015 115.700 0.046 0.000 2.704 435 S HA 0.431 5.158 4.470 0.156 -0.164 0.296 435 S C -1.616 173.043 174.600 0.099 0.000 1.138 435 S CA -1.137 57.102 58.200 0.065 0.000 0.875 435 S CB 2.805 65.966 63.200 -0.065 0.000 1.151 435 S HN -0.450 7.773 8.310 0.024 0.101 0.500 436 F N -2.412 117.542 119.950 0.007 0.000 2.443 436 F HA 0.703 5.329 4.527 0.006 -0.096 0.335 436 F C -1.409 174.396 175.800 0.008 0.000 1.104 436 F CA -2.086 55.918 58.000 0.007 0.000 1.013 436 F CB 1.970 40.975 39.000 0.009 0.000 1.136 436 F HN -0.394 7.927 8.300 0.071 0.021 0.470 437 E N 2.256 122.471 120.200 0.025 0.000 2.214 437 E HA 0.211 4.450 4.350 -0.184 0.000 0.274 437 E C -2.243 174.394 176.600 0.062 0.000 0.977 437 E CA -1.687 54.685 56.400 -0.046 0.000 0.827 437 E CB 3.704 33.388 29.700 -0.026 0.000 1.130 437 E HN -0.215 8.132 8.360 0.110 0.080 0.394 438 c N 5.015 123.630 118.600 0.025 0.000 2.516 438 c HA 0.767 5.582 4.570 0.079 -0.198 0.338 438 c C -0.976 173.127 174.090 0.023 0.000 1.132 438 c CA -1.880 54.492 56.329 0.070 0.000 1.310 438 c CB 1.303 43.904 42.510 0.152 0.000 1.898 438 c HN 0.600 8.807 8.230 -0.039 0.000 0.452 439 Q N 5.079 124.880 119.800 0.002 0.000 2.368 439 Q HA 0.239 4.570 4.340 -0.015 0.000 0.237 439 Q C -0.589 175.378 176.000 -0.055 0.000 0.987 439 Q CA -0.414 55.374 55.803 -0.025 0.000 0.896 439 Q CB 1.769 30.484 28.738 -0.038 0.000 1.241 439 Q HN 1.114 9.264 8.270 0.004 0.122 0.485 440 c N -2.511 116.054 118.600 -0.058 0.000 2.382 440 c HA 0.162 4.689 4.570 -0.095 -0.014 0.363 440 c C -0.815 173.106 174.090 -0.282 0.000 1.213 440 c CA -1.676 54.595 56.329 -0.097 0.000 2.363 440 c CB 1.142 43.693 42.510 0.069 0.000 2.397 440 c HN 0.335 8.544 8.230 -0.035 0.000 0.573 441 L N 2.785 123.600 121.223 -0.680 0.000 2.276 441 L HA 0.227 4.365 4.340 -0.337 0.000 0.286 441 L C -0.263 176.498 176.870 -0.181 0.000 1.024 441 L CA -0.707 53.786 54.840 -0.579 0.000 0.826 441 L CB 0.419 41.917 42.059 -0.936 0.000 1.211 441 L HN 0.346 7.835 8.230 -1.236 0.000 0.422 442 Q N 3.628 123.386 119.800 -0.069 0.000 2.210 442 Q HA -0.379 3.963 4.340 0.003 0.000 0.400 442 Q C 0.486 176.536 176.000 0.083 0.000 0.660 442 Q CA 2.241 58.056 55.803 0.020 0.000 0.981 442 Q CB -1.645 27.119 28.738 0.043 0.000 2.203 442 Q HN 0.775 8.990 8.270 -0.091 0.000 0.888 443 G N 0.865 109.757 108.800 0.153 0.000 4.232 443 G HA2 0.224 4.255 3.960 0.118 0.000 0.304 443 G HA3 0.224 4.260 3.960 0.127 0.000 0.304 443 G C -1.898 173.144 174.900 0.236 0.000 1.295 443 G CA -0.829 44.365 45.100 0.156 0.000 1.398 443 G HN -0.031 8.362 8.290 0.173 0.000 0.571 444 Y N 2.604 122.906 120.300 0.003 0.000 2.453 444 Y HA 0.028 4.565 4.550 -0.005 0.010 0.326 444 Y C -0.812 175.086 175.900 -0.003 0.000 1.186 444 Y CA -0.143 57.954 58.100 -0.004 0.000 1.200 444 Y CB 2.724 41.177 38.460 -0.012 0.000 1.247 444 Y HN -0.544 7.915 8.280 0.298 0.000 0.482 445 T N 1.388 115.941 114.554 -0.001 0.000 2.636 445 T HA 0.142 4.508 4.350 0.025 0.000 0.199 445 T C -0.630 174.088 174.700 0.030 0.000 0.770 445 T CA -0.336 61.764 62.100 -0.001 0.000 1.712 445 T CB 1.465 70.300 68.868 -0.056 0.000 3.035 445 T HN 0.896 8.891 8.240 -0.188 0.133 0.396 446 G N -1.157 107.643 108.800 0.000 0.000 2.755 446 G HA2 -0.194 3.771 3.960 0.008 0.000 0.686 446 G HA3 -0.194 4.003 3.960 0.045 -0.210 0.686 446 G C -1.489 173.418 174.900 0.013 0.000 1.427 446 G CA -0.623 44.488 45.100 0.018 0.000 0.873 446 G HN -0.223 8.052 8.290 -0.025 0.000 0.580 447 P HA 0.003 4.420 4.420 -0.005 0.000 0.222 447 P C -0.231 177.058 177.300 -0.018 0.000 1.153 447 P CA 1.165 64.261 63.100 -0.006 0.000 0.798 447 P CB 0.230 31.925 31.700 -0.008 0.000 0.796 448 R N -3.328 117.159 120.500 -0.021 0.000 2.365 448 R HA 0.118 4.427 4.340 -0.051 0.000 0.223 448 R C -1.048 175.245 176.300 -0.013 0.000 0.899 448 R CA -0.964 55.108 56.100 -0.045 0.000 1.059 448 R CB 0.527 30.761 30.300 -0.109 0.000 1.086 448 R HN -0.326 8.050 8.270 -0.006 -0.110 0.522 449 c N -1.673 116.941 118.600 0.024 0.000 4.581 449 c HA -0.091 4.796 4.570 0.075 -0.272 0.323 449 c C -1.617 172.533 174.090 0.099 0.000 1.060 449 c CA -0.003 56.361 56.329 0.058 0.000 2.796 449 c CB -2.498 40.032 42.510 0.032 0.000 1.150 449 c HN 0.120 8.245 8.230 0.028 0.122 0.698 450 E N -5.593 114.696 120.200 0.149 0.000 2.794 450 E HA 0.213 4.829 4.350 0.220 -0.134 0.203 450 E C -1.249 175.534 176.600 0.305 0.000 0.953 450 E CA -1.181 55.348 56.400 0.215 0.000 1.284 450 E CB 0.904 30.693 29.700 0.148 0.000 1.077 450 E HN -0.419 8.014 8.360 0.121 0.000 0.508 451 I N 0.701 121.393 120.570 0.203 0.000 2.562 451 I HA 0.267 4.426 4.170 -0.018 0.000 0.301 451 I C -1.207 174.610 176.117 -0.501 0.000 1.003 451 I CA -2.957 58.319 61.300 -0.040 0.000 1.127 451 I CB 3.054 41.030 38.000 -0.041 0.000 1.304 451 I HN -0.754 7.454 8.210 0.170 0.104 0.446 452 D N 3.376 123.250 120.400 -0.876 0.000 2.280 452 D HA 0.062 3.586 4.640 -1.859 0.000 0.236 452 D C -1.480 174.524 176.300 -0.492 0.000 1.082 452 D CA -0.974 52.269 54.000 -1.262 0.000 0.834 452 D CB 1.591 41.674 40.800 -1.196 0.000 1.100 452 D HN 0.050 8.097 8.370 -0.539 0.000 0.486 453 V N 3.622 123.335 119.914 -0.335 0.000 2.973 453 V HA 0.122 4.152 4.120 -0.149 0.000 0.314 453 V C -1.860 174.169 176.094 -0.109 0.000 1.066 453 V CA -1.995 60.208 62.300 -0.161 0.000 1.021 453 V CB 3.202 34.966 31.823 -0.098 0.000 1.076 453 V HN 0.060 8.046 8.190 -0.340 0.000 0.462 454 N N 3.980 122.635 118.700 -0.074 0.000 2.678 454 N HA 0.130 5.184 4.740 -0.034 -0.335 0.231 454 N C 0.651 176.123 175.510 -0.062 0.000 1.038 454 N CA -1.314 51.704 53.050 -0.053 0.000 0.932 454 N CB -0.863 37.591 38.487 -0.055 0.000 1.176 454 N HN 0.162 8.498 8.380 -0.073 0.000 0.511 455 E N 4.106 124.289 120.200 -0.029 0.000 2.401 455 E HA -0.249 4.073 4.350 -0.047 0.000 0.199 455 E C 1.309 177.759 176.600 -0.250 0.000 1.023 455 E CA 2.236 58.607 56.400 -0.048 0.000 0.859 455 E CB -1.201 28.560 29.700 0.103 0.000 0.780 455 E HN 0.345 8.717 8.360 0.019 0.000 0.523 456 c N -0.868 117.557 118.600 -0.292 0.000 2.539 456 c HA 0.076 4.163 4.570 -0.961 -0.094 0.271 456 c C 0.820 174.739 174.090 -0.286 0.000 1.412 456 c CA -0.004 56.035 56.329 -0.482 0.000 1.729 456 c CB -1.600 40.736 42.510 -0.291 0.000 1.739 456 c HN 0.301 8.672 8.230 -0.145 -0.229 0.570 457 V N -3.090 116.712 119.914 -0.187 0.000 2.788 457 V HA 0.120 4.171 4.120 -0.114 0.000 0.251 457 V C 0.955 176.977 176.094 -0.120 0.000 1.068 457 V CA 1.366 63.592 62.300 -0.124 0.000 1.090 457 V CB 0.032 31.805 31.823 -0.084 0.000 0.710 457 V HN -0.110 7.784 8.190 -0.163 0.199 0.467 458 S N -1.225 114.391 115.700 -0.140 0.000 2.559 458 S HA 0.083 4.503 4.470 -0.083 0.000 0.226 458 S C -0.302 174.218 174.600 -0.135 0.000 1.000 458 S CA 0.246 58.383 58.200 -0.105 0.000 0.948 458 S CB 0.658 63.819 63.200 -0.065 0.000 0.870 458 S HN -0.555 7.521 8.310 -0.170 0.132 0.497 459 N N 0.491 119.031 118.700 -0.266 0.000 2.651 459 N HA 0.304 4.946 4.740 -0.163 0.000 0.277 459 N C -1.983 173.156 175.510 -0.619 0.000 1.787 459 N CA -1.254 51.590 53.050 -0.343 0.000 0.818 459 N CB 0.776 39.083 38.487 -0.300 0.000 1.316 459 N HN -0.508 7.549 8.380 -0.340 0.119 0.503 460 P HA 0.108 4.322 4.420 -0.365 -0.014 0.242 460 P C -0.812 176.424 177.300 -0.107 0.000 1.197 460 P CA 0.665 63.609 63.100 -0.260 0.000 0.765 460 P CB 0.240 31.851 31.700 -0.147 0.000 0.936 461 c N -4.103 114.469 118.600 -0.047 0.000 4.465 461 c HA -0.270 4.376 4.570 0.127 0.000 0.274 461 c C -1.110 173.018 174.090 0.062 0.000 1.337 461 c CA -0.094 56.287 56.329 0.087 0.000 1.822 461 c CB -2.221 40.393 42.510 0.173 0.000 1.357 461 c HN 0.173 8.281 8.230 -0.089 0.069 0.753 462 Q N -3.447 116.358 119.800 0.007 0.000 0.433 462 Q HA -0.287 4.035 4.340 -0.031 0.000 0.262 462 Q C -1.666 174.308 176.000 -0.042 0.000 1.088 462 Q CA 0.905 56.692 55.803 -0.026 0.000 0.343 462 Q CB 0.506 29.210 28.738 -0.056 0.000 5.461 462 Q HN -0.159 8.062 8.270 -0.021 0.037 0.303 463 N N -1.814 116.846 118.700 -0.067 0.000 2.250 463 N HA -0.179 4.537 4.740 -0.041 0.000 0.181 463 N C 1.003 176.481 175.510 -0.053 0.000 1.017 463 N CA 1.805 54.820 53.050 -0.057 0.000 0.866 463 N CB 0.073 38.520 38.487 -0.066 0.000 0.985 463 N HN 0.142 8.468 8.380 -0.090 0.000 0.429 464 D N 1.308 121.650 120.400 -0.096 0.000 2.885 464 D HA -0.067 4.542 4.640 -0.053 0.000 0.234 464 D C -2.006 174.285 176.300 -0.015 0.000 1.129 464 D CA 0.423 54.370 54.000 -0.089 0.000 0.991 464 D CB -1.308 39.348 40.800 -0.240 0.000 1.137 464 D HN 0.051 8.337 8.370 -0.140 0.000 0.459 465 A N -1.205 121.623 122.820 0.014 0.000 2.562 465 A HA 0.373 4.960 4.320 0.064 -0.228 0.305 465 A C -1.754 175.859 177.584 0.048 0.000 1.059 465 A CA -0.187 51.880 52.037 0.050 0.000 0.835 465 A CB 2.335 21.379 19.000 0.073 0.000 1.299 465 A HN -0.019 8.056 8.150 0.004 0.077 0.392 466 T N 5.212 119.802 114.554 0.060 0.000 2.727 466 T HA 0.074 4.447 4.350 0.038 0.000 0.295 466 T C -0.312 174.433 174.700 0.075 0.000 0.915 466 T CA 1.264 63.396 62.100 0.054 0.000 1.066 466 T CB 0.318 69.217 68.868 0.052 0.000 0.891 466 T HN -0.154 8.127 8.240 0.068 0.000 0.516 467 c N 8.698 127.329 118.600 0.052 0.000 2.632 467 c HA -0.055 4.581 4.570 0.110 0.000 0.415 467 c C -0.800 173.339 174.090 0.082 0.000 1.332 467 c CA -0.405 55.959 56.329 0.059 0.000 1.874 467 c CB -0.413 42.084 42.510 -0.021 0.000 2.596 467 c HN 0.619 8.865 8.230 0.027 0.000 0.590 468 L N 9.294 130.606 121.223 0.147 0.000 2.488 468 L HA 0.273 4.664 4.340 0.086 0.000 0.250 468 L C -1.293 175.672 176.870 0.158 0.000 1.280 468 L CA -0.778 54.137 54.840 0.125 0.000 0.929 468 L CB 1.532 43.655 42.059 0.107 0.000 1.200 468 L HN 0.436 8.814 8.230 0.247 0.000 0.495 469 D N 3.498 123.969 120.400 0.119 0.000 2.425 469 D HA -0.090 4.668 4.640 0.196 0.000 0.247 469 D C -0.805 175.557 176.300 0.104 0.000 1.147 469 D CA 0.887 54.960 54.000 0.120 0.000 0.879 469 D CB 0.882 41.714 40.800 0.052 0.000 1.179 469 D HN 0.132 8.548 8.370 0.077 0.000 0.456 470 Q N 4.414 124.284 119.800 0.117 0.000 2.991 470 Q HA 0.365 4.763 4.340 0.097 0.000 0.322 470 Q C -0.703 175.363 176.000 0.111 0.000 0.978 470 Q CA -2.529 53.335 55.803 0.103 0.000 0.787 470 Q CB 3.221 32.014 28.738 0.092 0.000 1.492 470 Q HN 0.890 9.136 8.270 0.146 0.111 0.498 471 I N -3.661 116.986 120.570 0.127 0.000 2.845 471 I HA -0.150 4.168 4.170 0.246 0.000 0.290 471 I C 1.024 177.259 176.117 0.197 0.000 1.202 471 I CA 0.523 61.936 61.300 0.189 0.000 1.406 471 I CB -1.561 36.529 38.000 0.150 0.000 1.383 471 I HN 0.199 8.479 8.210 0.117 0.000 0.549 472 G N 5.355 114.334 108.800 0.299 0.000 2.483 472 G HA2 -0.414 3.864 3.960 0.244 0.000 0.309 472 G HA3 -0.414 3.950 3.960 0.287 -0.232 0.309 472 G C -1.356 173.631 174.900 0.145 0.000 0.908 472 G CA 0.635 45.888 45.100 0.254 0.000 0.943 472 G HN 0.533 9.059 8.290 0.393 0.000 0.511 473 E N -2.176 118.104 120.200 0.134 0.000 2.388 473 E HA 0.327 4.724 4.350 0.100 0.013 0.280 473 E C -3.093 173.606 176.600 0.166 0.000 1.019 473 E CA -1.363 55.099 56.400 0.103 0.000 0.806 473 E CB 3.160 32.884 29.700 0.041 0.000 1.246 473 E HN -0.415 7.870 8.360 0.139 0.159 0.443 474 F N -0.026 119.940 119.950 0.027 0.000 2.591 474 F HA 0.837 5.546 4.527 0.023 -0.168 0.309 474 F C -2.392 173.421 175.800 0.022 0.000 1.098 474 F CA -1.719 56.294 58.000 0.022 0.000 0.937 474 F CB 3.841 42.850 39.000 0.016 0.000 1.250 474 F HN -0.021 8.241 8.300 -0.064 0.000 0.447 475 Q N 2.059 121.967 119.800 0.180 0.000 2.323 475 Q HA 0.417 4.557 4.340 -0.334 0.000 0.271 475 Q C -2.269 173.884 176.000 0.256 0.000 1.048 475 Q CA -1.732 54.075 55.803 0.006 0.000 0.792 475 Q CB 3.874 32.604 28.738 -0.013 0.000 1.280 475 Q HN 0.088 8.449 8.270 0.340 0.113 0.441 476 c N 0.457 119.194 118.600 0.229 0.000 2.301 476 c HA 0.782 5.758 4.570 0.222 -0.273 0.323 476 c C -0.303 173.864 174.090 0.128 0.000 1.265 476 c CA -2.938 53.536 56.329 0.242 0.000 1.503 476 c CB 0.647 43.362 42.510 0.343 0.000 2.195 476 c HN 0.348 8.636 8.230 0.096 0.000 0.477 477 I N 5.001 125.632 120.570 0.101 0.000 2.519 477 I HA 0.156 4.365 4.170 0.065 0.000 0.287 477 I C -0.289 175.877 176.117 0.080 0.000 1.047 477 I CA -0.511 60.834 61.300 0.075 0.000 1.381 477 I CB 0.881 38.917 38.000 0.061 0.000 1.417 477 I HN -0.084 8.187 8.210 0.102 0.000 0.540 478 c N 4.317 122.964 118.600 0.078 0.000 2.365 478 c HA 0.156 4.786 4.570 0.100 0.000 0.349 478 c C 0.355 174.501 174.090 0.092 0.000 1.191 478 c CA -1.152 55.233 56.329 0.094 0.000 2.114 478 c CB 1.666 44.235 42.510 0.098 0.000 2.367 478 c HN 0.333 8.603 8.230 0.067 0.000 0.530 479 M N 1.889 121.564 119.600 0.125 0.000 2.288 479 M HA 0.301 4.830 4.480 0.082 0.000 0.334 479 M C -1.508 174.842 176.300 0.084 0.000 1.150 479 M CA -2.125 53.243 55.300 0.114 0.000 1.118 479 M CB 0.215 32.918 32.600 0.172 0.000 1.501 479 M HN 0.690 9.077 8.290 0.161 0.000 0.462 480 P HA 0.032 4.463 4.420 0.019 0.000 0.249 480 P C -0.961 176.315 177.300 -0.041 0.000 1.737 480 P CA -0.064 63.042 63.100 0.010 0.000 1.128 480 P CB -1.603 30.102 31.700 0.008 0.000 1.942 481 G N -1.069 107.688 108.800 -0.070 0.000 3.976 481 G HA2 0.031 3.894 3.960 -0.163 0.000 0.178 481 G HA3 0.031 3.776 3.960 -0.359 0.000 0.178 481 G C -1.833 172.889 174.900 -0.297 0.000 0.859 481 G CA 0.823 45.785 45.100 -0.231 0.000 0.895 481 G HN 0.115 8.369 8.290 -0.007 0.032 0.390 482 Y N -0.524 119.794 120.300 0.030 0.000 2.602 482 Y HA 0.544 5.203 4.550 0.034 -0.089 0.330 482 Y C -1.459 174.467 175.900 0.043 0.000 1.114 482 Y CA -0.953 57.167 58.100 0.033 0.000 1.182 482 Y CB 3.291 41.764 38.460 0.023 0.000 1.305 482 Y HN -0.743 7.592 8.280 0.091 0.000 0.502 483 E N -2.438 117.916 120.200 0.257 0.000 2.449 483 E HA 0.203 4.644 4.350 0.151 0.000 0.278 483 E C -1.537 175.165 176.600 0.169 0.000 1.059 483 E CA -0.804 55.695 56.400 0.165 0.000 0.854 483 E CB 4.273 34.041 29.700 0.113 0.000 1.465 483 E HN 0.425 8.969 8.360 0.306 0.000 0.462 484 G N -0.141 108.735 108.800 0.126 0.000 2.409 484 G HA2 -0.214 3.786 3.960 0.066 0.000 0.421 484 G HA3 -0.214 3.844 3.960 0.163 0.000 0.421 484 G C -1.182 173.767 174.900 0.082 0.000 1.259 484 G CA -0.453 44.713 45.100 0.109 0.000 1.011 484 G HN 0.052 8.401 8.290 0.098 0.000 0.497 485 V N 0.719 120.630 119.914 -0.006 0.000 2.453 485 V HA -0.204 3.924 4.120 0.013 0.000 0.247 485 V C -0.372 175.765 176.094 0.071 0.000 1.048 485 V CA 1.896 64.181 62.300 -0.026 0.000 1.049 485 V CB 0.376 32.125 31.823 -0.124 0.000 0.672 485 V HN 0.140 8.273 8.190 -0.096 0.000 0.457 486 H N -7.472 111.617 119.070 0.032 0.000 2.542 486 H HA 0.180 4.762 4.556 0.044 0.000 0.283 486 H C -1.169 174.164 175.328 0.009 0.000 1.059 486 H CA -2.023 54.038 56.048 0.022 0.000 1.162 486 H CB -0.023 29.738 29.762 -0.002 0.000 1.539 486 H HN -0.383 7.925 8.280 0.047 0.000 0.543 487 c N -2.061 116.694 118.600 0.258 0.000 3.744 487 c HA -0.247 4.453 4.570 0.184 -0.020 0.290 487 c C -0.546 173.545 174.090 0.002 0.000 1.385 487 c CA -0.498 55.924 56.329 0.155 0.000 2.099 487 c CB -2.825 39.763 42.510 0.129 0.000 1.359 487 c HN 0.071 8.325 8.230 0.258 0.131 0.629 488 E N -1.653 118.497 120.200 -0.084 0.000 2.641 488 E HA 0.101 4.066 4.350 -0.640 0.000 0.224 488 E C -1.263 175.168 176.600 -0.282 0.000 0.951 488 E CA -0.388 55.730 56.400 -0.469 0.000 1.102 488 E CB 2.237 31.430 29.700 -0.846 0.000 1.091 488 E HN -0.026 8.468 8.360 0.205 -0.011 0.507 489 V N 0.917 120.862 119.914 0.050 0.000 2.407 489 V HA 0.204 4.382 4.120 0.097 0.000 0.278 489 V C -1.773 174.500 176.094 0.297 0.000 1.037 489 V CA -2.095 60.298 62.300 0.155 0.000 0.900 489 V CB 0.927 32.859 31.823 0.183 0.000 0.983 489 V HN -0.090 8.189 8.190 0.149 0.000 0.459 490 N N 7.229 126.111 118.700 0.304 0.000 2.475 490 N HA -0.106 4.884 4.740 0.417 0.000 0.267 490 N C -0.186 175.410 175.510 0.143 0.000 1.169 490 N CA 0.502 53.724 53.050 0.288 0.000 0.947 490 N CB 0.445 39.062 38.487 0.216 0.000 1.061 490 N HN 0.357 8.868 8.380 0.218 0.000 0.466 491 T N 5.739 120.348 114.554 0.090 0.000 2.897 491 T HA 0.011 4.402 4.350 0.068 0.000 0.294 491 T C -0.882 173.842 174.700 0.041 0.000 1.004 491 T CA -0.729 61.406 62.100 0.059 0.000 1.106 491 T CB 1.452 70.346 68.868 0.044 0.000 0.949 491 T HN -0.231 8.042 8.240 0.055 0.000 0.520 492 D N 5.952 126.372 120.400 0.034 0.000 2.304 492 D HA 0.031 5.069 4.640 0.037 -0.376 0.247 492 D C -0.294 176.009 176.300 0.005 0.000 1.089 492 D CA 0.310 54.325 54.000 0.024 0.000 0.910 492 D CB 1.588 42.396 40.800 0.014 0.000 1.199 492 D HN 0.098 8.487 8.370 0.032 0.000 0.426 493 E N 1.522 121.726 120.200 0.006 0.000 2.641 493 E HA 0.183 4.472 4.350 -0.102 0.000 0.224 493 E C -0.135 176.344 176.600 -0.202 0.000 0.951 493 E CA 0.204 56.562 56.400 -0.070 0.000 1.102 493 E CB 0.786 30.564 29.700 0.130 0.000 1.091 493 E HN 0.068 8.558 8.360 0.033 -0.110 0.507 494 c N 1.558 120.106 118.600 -0.087 0.000 2.447 494 c HA 0.317 4.797 4.570 -0.150 0.000 0.402 494 c C 0.255 174.296 174.090 -0.082 0.000 1.356 494 c CA -0.947 55.330 56.329 -0.087 0.000 1.712 494 c CB -2.864 39.639 42.510 -0.012 0.000 2.540 494 c HN -0.346 8.109 8.230 -0.032 -0.244 0.593 495 A N 1.345 124.095 122.820 -0.118 0.000 1.933 495 A HA -0.192 4.094 4.320 -0.058 0.000 0.218 495 A C 0.121 177.662 177.584 -0.071 0.000 1.175 495 A CA 2.263 54.250 52.037 -0.084 0.000 0.628 495 A CB 0.159 19.101 19.000 -0.095 0.000 0.814 495 A HN 0.150 8.130 8.150 -0.176 0.065 0.444 496 S N -5.311 110.335 115.700 -0.090 0.000 4.078 496 S HA 0.010 4.453 4.470 -0.046 0.000 0.290 496 S C -1.454 173.106 174.600 -0.066 0.000 1.069 496 S CA -0.883 57.278 58.200 -0.065 0.000 1.246 496 S CB 0.380 63.544 63.200 -0.059 0.000 1.659 496 S HN -0.550 7.675 8.310 -0.129 0.008 0.624 497 S N 2.226 117.893 115.700 -0.055 0.000 3.255 497 S HA -0.086 4.365 4.470 -0.032 0.000 0.358 497 S C -1.200 173.386 174.600 -0.024 0.000 0.915 497 S CA 0.675 58.850 58.200 -0.041 0.000 1.335 497 S CB -0.034 63.136 63.200 -0.050 0.000 0.938 497 S HN 0.121 8.401 8.310 -0.051 0.000 0.550 498 P HA 0.118 4.540 4.420 0.004 0.000 0.242 498 P C -0.893 176.406 177.300 -0.001 0.000 1.197 498 P CA 0.028 63.127 63.100 -0.001 0.000 0.765 498 P CB 0.170 31.873 31.700 0.005 0.000 0.936 499 c N -5.475 113.117 118.600 -0.013 0.000 4.350 499 c HA -0.311 4.245 4.570 -0.023 0.000 0.302 499 c C -1.018 173.027 174.090 -0.075 0.000 1.390 499 c CA -0.208 56.102 56.329 -0.031 0.000 2.016 499 c CB -2.115 40.382 42.510 -0.021 0.000 1.271 499 c HN 0.105 8.239 8.230 -0.013 0.088 0.760 500 L N -0.144 121.043 121.223 -0.060 0.000 2.737 500 L HA -0.252 4.053 4.340 -0.059 0.000 0.275 500 L C 1.513 178.236 176.870 -0.244 0.000 1.179 500 L CA 2.282 57.062 54.840 -0.099 0.000 0.970 500 L CB -1.251 40.778 42.059 -0.049 0.000 1.268 500 L HN -0.033 8.173 8.230 -0.037 0.001 0.485 501 H N 3.119 121.564 119.070 -1.041 0.000 4.761 501 H HA -0.443 0.770 4.556 -5.572 0.000 0.083 501 H C -0.702 173.965 175.328 -1.101 0.000 0.591 501 H CA 2.286 57.062 56.048 -2.120 0.000 1.065 501 H CB -1.665 27.411 29.762 -1.144 0.000 0.453 501 H HN 0.703 8.550 8.280 -0.722 0.000 0.755 502 N N 1.605 119.895 118.700 -0.683 0.000 2.381 502 N HA -0.257 3.912 4.740 -0.952 0.000 0.182 502 N C -0.345 174.973 175.510 -0.321 0.000 1.025 502 N CA 2.374 55.095 53.050 -0.549 0.000 0.888 502 N CB 1.176 39.564 38.487 -0.166 0.000 0.965 502 N HN -0.231 7.863 8.380 -0.184 0.176 0.438 503 G N -3.877 104.784 108.800 -0.232 0.000 2.291 503 G HA2 -0.121 3.915 3.960 0.023 0.000 0.249 503 G HA3 -0.121 4.025 3.960 -0.043 -0.211 0.249 503 G C -3.004 171.903 174.900 0.011 0.000 1.340 503 G CA -0.406 44.664 45.100 -0.051 0.000 1.017 503 G HN -0.045 7.963 8.290 -0.294 0.105 0.470 504 R N -0.571 119.949 120.500 0.034 0.000 2.750 504 R HA 0.588 5.131 4.340 0.044 -0.176 0.281 504 R C -1.598 174.729 176.300 0.045 0.000 0.972 504 R CA -2.130 53.998 56.100 0.046 0.000 0.912 504 R CB 4.062 34.397 30.300 0.058 0.000 1.187 504 R HN -0.180 8.174 8.270 0.031 -0.065 0.464 505 c N 2.985 121.613 118.600 0.047 0.000 2.369 505 c HA -0.028 4.595 4.570 0.088 0.000 0.358 505 c C -1.325 172.805 174.090 0.066 0.000 1.274 505 c CA -0.109 56.260 56.329 0.066 0.000 1.935 505 c CB -0.952 41.587 42.510 0.048 0.000 2.431 505 c HN 0.534 8.788 8.230 0.040 0.000 0.545 506 L N 7.283 128.558 121.223 0.087 0.000 2.365 506 L HA 0.266 4.641 4.340 0.057 0.000 0.273 506 L C -1.759 175.169 176.870 0.097 0.000 1.000 506 L CA -0.812 54.071 54.840 0.072 0.000 0.819 506 L CB 3.801 45.892 42.059 0.053 0.000 1.284 506 L HN -0.094 8.205 8.230 0.114 0.000 0.418 507 D N 2.990 123.434 120.400 0.074 0.000 2.456 507 D HA 0.049 4.761 4.640 0.120 0.000 0.219 507 D C -1.172 175.165 176.300 0.062 0.000 1.126 507 D CA -0.528 53.521 54.000 0.081 0.000 0.890 507 D CB -0.424 40.411 40.800 0.058 0.000 1.025 507 D HN 0.234 8.638 8.370 0.057 0.000 0.511 508 K N 4.765 125.200 120.400 0.060 0.000 2.156 508 K HA 0.233 4.572 4.320 0.032 0.000 0.271 508 K C 0.037 176.645 176.600 0.014 0.000 0.995 508 K CA -1.570 54.735 56.287 0.030 0.000 0.890 508 K CB 2.312 34.818 32.500 0.011 0.000 1.073 508 K HN -0.185 8.113 8.250 0.081 0.000 0.454 509 I N 4.838 125.414 120.570 0.011 0.000 2.856 509 I HA -0.327 4.089 4.170 -0.035 -0.267 0.312 509 I C 0.085 176.145 176.117 -0.095 0.000 1.186 509 I CA 1.553 62.839 61.300 -0.024 0.000 2.036 509 I CB -2.239 35.794 38.000 0.055 0.000 1.589 509 I HN 0.468 8.693 8.210 0.026 0.000 0.968 510 N N 1.922 120.559 118.700 -0.106 0.000 2.464 510 N HA -0.027 4.603 4.740 -0.183 0.000 0.310 510 N C -0.957 174.509 175.510 -0.073 0.000 1.543 510 N CA 1.046 54.025 53.050 -0.118 0.000 3.028 510 N CB 1.372 39.806 38.487 -0.088 0.000 1.702 510 N HN 0.497 8.819 8.380 -0.070 0.016 1.141 511 E N -3.300 116.875 120.200 -0.042 0.000 2.427 511 E HA 0.234 4.750 4.350 0.053 -0.134 0.279 511 E C -2.718 173.891 176.600 0.014 0.000 1.120 511 E CA -0.784 55.588 56.400 -0.046 0.000 0.869 511 E CB 3.218 32.799 29.700 -0.199 0.000 1.393 511 E HN -0.263 7.978 8.360 -0.029 0.101 0.443 512 F N -1.805 118.132 119.950 -0.022 0.000 2.427 512 F HA 0.859 5.550 4.527 -0.013 -0.171 0.346 512 F C -1.081 174.712 175.800 -0.012 0.000 1.120 512 F CA -2.432 55.559 58.000 -0.014 0.000 1.033 512 F CB 1.340 40.333 39.000 -0.012 0.000 1.126 512 F HN 0.055 8.066 8.300 -0.482 0.000 0.462 513 Q N 3.872 123.697 119.800 0.043 0.000 2.341 513 Q HA 0.238 4.527 4.340 -0.086 0.000 0.268 513 Q C -1.883 174.154 176.000 0.063 0.000 1.013 513 Q CA -1.601 54.196 55.803 -0.010 0.000 0.798 513 Q CB 3.200 31.916 28.738 -0.037 0.000 1.253 513 Q HN 0.008 8.330 8.270 0.086 0.000 0.457 514 c N 9.931 128.576 118.600 0.075 0.000 2.311 514 c HA 0.183 4.977 4.570 0.081 -0.175 0.357 514 c C 0.192 174.301 174.090 0.031 0.000 1.086 514 c CA -1.433 54.938 56.329 0.070 0.000 1.486 514 c CB -2.185 40.373 42.510 0.081 0.000 1.974 514 c HN 0.664 8.931 8.230 0.062 0.000 0.508 515 E N 5.096 125.315 120.200 0.030 0.000 2.468 515 E HA -0.285 4.123 4.350 0.014 -0.050 0.263 515 E C -1.062 175.547 176.600 0.015 0.000 1.192 515 E CA 0.008 56.420 56.400 0.021 0.000 1.016 515 E CB 0.373 30.088 29.700 0.026 0.000 0.980 515 E HN -0.443 7.916 8.360 0.039 0.024 0.467 516 c N 1.280 119.889 118.600 0.015 0.000 2.350 516 c HA 0.479 5.045 4.570 -0.007 0.000 0.348 516 c C -1.306 172.805 174.090 0.036 0.000 1.260 516 c CA -3.472 52.864 56.329 0.012 0.000 1.966 516 c CB -0.418 42.099 42.510 0.012 0.000 2.380 516 c HN 0.433 8.673 8.230 0.016 0.000 0.535 517 P HA 0.197 4.693 4.420 0.127 0.000 0.312 517 P C -1.737 175.620 177.300 0.095 0.000 1.307 517 P CA -0.216 62.968 63.100 0.139 0.000 0.738 517 P CB 1.017 32.922 31.700 0.342 0.000 1.422 518 T N -2.696 111.908 114.554 0.083 0.000 4.998 518 T HA 0.158 4.536 4.350 0.047 0.000 0.217 518 T C -1.049 173.622 174.700 -0.048 0.000 0.911 518 T CA 0.703 62.818 62.100 0.025 0.000 1.115 518 T CB -0.253 68.622 68.868 0.012 0.000 0.734 518 T HN -0.098 8.192 8.240 0.084 0.000 0.457 519 G N 0.904 109.645 108.800 -0.099 0.000 3.408 519 G HA2 0.029 3.900 3.960 -0.148 0.000 0.214 519 G HA3 0.029 3.733 3.960 -0.427 0.000 0.214 519 G C -0.924 173.853 174.900 -0.204 0.000 1.557 519 G CA 0.716 45.669 45.100 -0.246 0.000 0.801 519 G HN 0.130 8.427 8.290 0.012 0.000 0.883 520 F N 4.291 124.242 119.950 0.001 0.000 2.495 520 F HA -0.142 4.411 4.527 0.043 0.000 0.370 520 F C 0.561 176.388 175.800 0.046 0.000 1.117 520 F CA -0.171 57.844 58.000 0.025 0.000 1.060 520 F CB -1.117 37.881 39.000 -0.002 0.000 1.065 520 F HN -0.338 7.698 8.300 -0.441 0.000 0.571 521 T N 0.964 115.618 114.554 0.168 0.000 2.791 521 T HA -0.173 4.246 4.350 0.116 0.000 0.323 521 T C 0.737 175.549 174.700 0.187 0.000 1.082 521 T CA 0.362 62.544 62.100 0.136 0.000 1.084 521 T CB 0.706 69.626 68.868 0.085 0.000 0.992 521 T HN -0.100 8.210 8.240 0.117 0.000 0.547 522 G N 0.544 109.432 108.800 0.147 0.000 2.417 522 G HA2 -0.171 3.842 3.960 0.088 0.000 0.291 522 G HA3 -0.171 3.882 3.960 0.155 0.000 0.291 522 G C -1.512 173.525 174.900 0.228 0.000 1.094 522 G CA 0.019 45.207 45.100 0.148 0.000 1.146 522 G HN 0.352 8.707 8.290 0.108 0.000 0.519 523 H N -1.238 117.861 119.070 0.049 0.000 2.883 523 H HA 0.061 4.632 4.556 0.024 0.000 0.266 523 H C -1.710 173.628 175.328 0.017 0.000 1.446 523 H CA -0.477 55.587 56.048 0.026 0.000 1.179 523 H CB 1.648 31.410 29.762 0.001 0.000 1.806 523 H HN -0.328 8.033 8.280 0.135 0.000 0.467 524 L N 1.095 122.398 121.223 0.134 0.000 2.526 524 L HA 0.342 4.731 4.340 0.082 0.000 0.263 524 L C 0.381 177.306 176.870 0.093 0.000 0.943 524 L CA -0.317 54.570 54.840 0.079 0.000 0.859 524 L CB 2.845 44.916 42.059 0.020 0.000 1.313 524 L HN 0.071 8.398 8.230 0.162 0.000 0.406 525 c N 1.573 120.213 118.600 0.067 0.000 2.359 525 c HA -0.160 4.440 4.570 0.051 0.000 0.277 525 c C 1.876 175.990 174.090 0.040 0.000 1.192 525 c CA 1.385 57.743 56.329 0.048 0.000 1.759 525 c CB -0.146 42.383 42.510 0.032 0.000 2.038 525 c HN 0.404 8.668 8.230 0.057 0.000 0.448 526 Q N 0.000 119.816 119.800 0.027 0.000 2.315 526 Q HA 0.000 4.350 4.340 0.016 0.000 0.214 526 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 526 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 526 Q HN 0.000 8.285 8.270 0.025 0.000 0.481