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 2kue_1_A DATA FIRST_RESID 423 DATA SEQUENCE GPEQREIPDV STLTYAEAVK KLTAAGFGRF KQANSPSTPE LVGKVIGTNP DATA SEQUENCE PANQTSAITN VVIIIVGSGP ATKDIPDVAG QTVDVAQKNL NVYGFTKFSQ DATA SEQUENCE ASVDSPRPAG EVTGTNPPAG TTVPVDSVIE LQVSK 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 423 G HA2 0.000 nan 3.960 nan 0.000 0.244 423 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 423 G C 0.000 174.890 174.900 -0.017 0.000 0.946 423 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 424 P HA 0.280 4.691 4.420 -0.014 0.000 0.274 424 P C -0.270 177.012 177.300 -0.029 0.000 1.256 424 P CA -1.018 62.072 63.100 -0.016 0.000 0.795 424 P CB 1.011 32.707 31.700 -0.007 0.000 1.038 425 E N -2.532 117.650 120.200 -0.029 0.000 2.481 425 E HA -0.147 4.167 4.350 -0.061 0.000 0.195 425 E C -0.497 176.069 176.600 -0.056 0.000 1.047 425 E CA 0.885 57.256 56.400 -0.048 0.000 0.867 425 E CB -0.119 29.558 29.700 -0.038 0.000 0.858 425 E HN 0.351 8.698 8.360 -0.020 0.000 0.513 426 Q N -1.564 118.221 119.800 -0.025 0.000 2.235 426 Q HA 0.188 4.706 4.340 0.019 -0.166 0.250 426 Q C -0.202 175.806 176.000 0.013 0.000 0.909 426 Q CA -0.616 55.192 55.803 0.009 0.000 0.910 426 Q CB 1.122 29.879 28.738 0.031 0.000 1.223 426 Q HN -0.384 7.784 8.270 -0.018 0.091 0.432 427 R N 2.607 123.150 120.500 0.072 0.000 2.803 427 R HA 0.322 4.689 4.340 0.046 0.000 0.276 427 R C -1.269 175.171 176.300 0.233 0.000 0.978 427 R CA -2.620 53.544 56.100 0.106 0.000 0.939 427 R CB 3.758 34.048 30.300 -0.017 0.000 1.179 427 R HN 0.947 9.212 8.270 0.157 0.099 0.472 428 E N 2.605 122.900 120.200 0.157 0.000 2.331 428 E HA 0.000 4.552 4.350 0.086 -0.150 0.272 428 E C -0.831 175.836 176.600 0.112 0.000 1.036 428 E CA -0.221 56.243 56.400 0.107 0.000 0.864 428 E CB 0.606 30.341 29.700 0.059 0.000 1.035 428 E HN 0.287 8.717 8.360 0.117 0.000 0.408 429 I N 2.817 123.397 120.570 0.017 0.000 2.352 429 I HA 0.182 4.314 4.170 -0.063 0.000 0.290 429 I C -1.399 174.704 176.117 -0.024 0.000 1.036 429 I CA -2.770 58.492 61.300 -0.063 0.000 1.336 429 I CB 0.008 37.905 38.000 -0.172 0.000 1.407 429 I HN -0.098 8.113 8.210 0.002 0.000 0.497 430 P HA 0.037 4.464 4.420 0.010 0.000 0.266 430 P C -0.839 176.454 177.300 -0.010 0.000 1.195 430 P CA 0.233 63.334 63.100 0.002 0.000 0.768 430 P CB 0.613 32.320 31.700 0.012 0.000 0.838 431 D N 0.095 120.493 120.400 -0.004 0.000 2.370 431 D HA -0.193 4.442 4.640 -0.009 0.000 0.230 431 D C -0.325 175.974 176.300 -0.001 0.000 1.143 431 D CA 0.310 54.307 54.000 -0.005 0.000 0.834 431 D CB -0.247 40.552 40.800 -0.002 0.000 0.944 431 D HN 0.479 8.850 8.370 0.001 0.000 0.504 432 V N -9.266 110.648 119.914 -0.001 0.000 3.650 432 V HA 0.154 4.276 4.120 0.003 0.000 0.271 432 V C 0.449 176.543 176.094 0.001 0.000 1.281 432 V CA 0.082 62.383 62.300 0.001 0.000 1.120 432 V CB 0.047 31.870 31.823 0.000 0.000 0.856 432 V HN -0.735 7.342 8.190 -0.003 0.111 0.443 433 S N 1.424 117.122 115.700 -0.002 0.000 2.382 433 S HA -0.275 4.388 4.470 -0.003 -0.195 0.228 433 S C 1.514 176.127 174.600 0.021 0.000 1.027 433 S CA 3.595 61.797 58.200 0.003 0.000 0.991 433 S CB 0.008 63.206 63.200 -0.004 0.000 0.823 433 S HN -0.564 7.679 8.310 -0.006 0.063 0.469 434 T N -1.187 113.376 114.554 0.014 0.000 2.881 434 T HA -0.229 4.329 4.350 0.022 -0.195 0.270 434 T C 1.303 176.016 174.700 0.021 0.000 1.068 434 T CA 2.437 64.547 62.100 0.017 0.000 1.131 434 T CB -0.103 68.771 68.868 0.009 0.000 0.871 434 T HN -0.242 7.983 8.240 0.007 0.020 0.479 435 L N -1.194 120.040 121.223 0.019 0.000 2.127 435 L HA -0.070 4.280 4.340 0.017 0.000 0.203 435 L C 0.398 177.285 176.870 0.029 0.000 1.080 435 L CA 1.540 56.391 54.840 0.019 0.000 0.768 435 L CB 1.144 43.210 42.059 0.013 0.000 0.924 435 L HN -0.593 7.460 8.230 0.015 0.185 0.444 436 T N -6.547 108.029 114.554 0.036 0.000 2.957 436 T HA 0.230 4.624 4.350 0.072 0.000 0.336 436 T C -1.159 173.589 174.700 0.080 0.000 1.462 436 T CA -0.980 61.156 62.100 0.060 0.000 1.073 436 T CB 3.021 71.916 68.868 0.045 0.000 1.319 436 T HN -0.812 7.444 8.240 0.027 0.000 0.485 437 Y N 5.980 126.279 120.300 -0.001 0.000 2.151 437 Y HA -0.487 4.067 4.550 0.007 0.000 0.284 437 Y C 0.244 176.140 175.900 -0.006 0.000 1.166 437 Y CA 4.777 62.876 58.100 -0.002 0.000 1.163 437 Y CB 0.361 38.814 38.460 -0.011 0.000 0.974 437 Y HN 0.718 9.132 8.280 0.223 0.000 0.511 438 A N -1.612 121.206 122.820 -0.004 0.000 1.908 438 A HA -0.395 3.826 4.320 -0.165 0.000 0.218 438 A C 2.171 179.687 177.584 -0.113 0.000 1.181 438 A CA 3.529 55.517 52.037 -0.083 0.000 0.627 438 A CB -1.378 17.632 19.000 0.017 0.000 0.818 438 A HN 0.605 8.844 8.150 0.149 0.000 0.445 439 E N -1.141 119.024 120.200 -0.058 0.000 2.077 439 E HA -0.336 3.994 4.350 -0.034 0.000 0.193 439 E C 2.138 178.701 176.600 -0.062 0.000 0.989 439 E CA 2.704 59.079 56.400 -0.042 0.000 0.800 439 E CB -0.663 29.029 29.700 -0.013 0.000 0.746 439 E HN -0.080 8.189 8.360 -0.022 0.078 0.452 440 A N 0.465 123.230 122.820 -0.091 0.000 1.865 440 A HA -0.227 4.071 4.320 -0.038 0.000 0.217 440 A C 2.225 179.758 177.584 -0.086 0.000 1.191 440 A CA 3.088 55.076 52.037 -0.082 0.000 0.623 440 A CB -0.464 18.484 19.000 -0.087 0.000 0.826 440 A HN -0.063 7.955 8.150 -0.090 0.078 0.444 441 V N -1.865 117.904 119.914 -0.241 0.000 2.307 441 V HA -0.507 3.597 4.120 -0.027 0.000 0.245 441 V C 2.541 178.596 176.094 -0.065 0.000 1.045 441 V CA 4.275 66.445 62.300 -0.216 0.000 1.024 441 V CB -1.112 30.387 31.823 -0.539 0.000 0.651 441 V HN 0.184 8.138 8.190 -0.393 0.000 0.449 442 K N 0.391 120.742 120.400 -0.083 0.000 2.026 442 K HA -0.305 4.003 4.320 -0.020 0.000 0.208 442 K C 2.639 179.250 176.600 0.018 0.000 1.048 442 K CA 3.002 59.273 56.287 -0.027 0.000 0.929 442 K CB -0.684 31.797 32.500 -0.033 0.000 0.713 442 K HN -0.245 7.929 8.250 -0.127 0.000 0.439 443 K N -0.465 119.943 120.400 0.014 0.000 2.057 443 K HA -0.209 4.132 4.320 0.035 0.000 0.206 443 K C 2.722 179.368 176.600 0.077 0.000 1.050 443 K CA 2.383 58.691 56.287 0.035 0.000 0.935 443 K CB -0.413 32.099 32.500 0.020 0.000 0.715 443 K HN -0.409 7.835 8.250 -0.009 0.000 0.439 444 L N 0.138 121.418 121.223 0.096 0.000 2.141 444 L HA -0.224 4.209 4.340 0.155 0.000 0.209 444 L C 1.331 178.359 176.870 0.264 0.000 1.094 444 L CA 2.897 57.833 54.840 0.158 0.000 0.763 444 L CB -0.316 41.802 42.059 0.098 0.000 0.908 444 L HN 0.280 8.550 8.230 0.067 0.000 0.437 445 T N 1.602 116.299 114.554 0.238 0.000 2.746 445 T HA -0.258 4.479 4.350 0.292 -0.212 0.267 445 T C 2.474 177.252 174.700 0.130 0.000 1.039 445 T CA 4.412 66.641 62.100 0.215 0.000 1.142 445 T CB -0.328 68.626 68.868 0.142 0.000 0.866 445 T HN 0.161 8.402 8.240 0.191 0.114 0.444 446 A N 0.741 123.619 122.820 0.096 0.000 2.119 446 A HA -0.061 4.287 4.320 0.047 0.000 0.217 446 A C 0.657 178.279 177.584 0.063 0.000 1.153 446 A CA 2.244 54.318 52.037 0.061 0.000 0.692 446 A CB -0.904 18.122 19.000 0.044 0.000 0.799 446 A HN -0.056 8.069 8.150 0.093 0.080 0.458 447 A N -3.673 119.214 122.820 0.112 0.000 2.169 447 A HA 0.037 4.397 4.320 0.066 0.000 0.212 447 A C 0.068 177.652 177.584 -0.000 0.000 1.153 447 A CA 0.336 52.442 52.037 0.115 0.000 0.756 447 A CB 0.437 19.594 19.000 0.262 0.000 0.813 447 A HN -0.233 7.825 8.150 0.152 0.183 0.471 448 G N -3.505 105.296 108.800 0.002 0.000 2.192 448 G HA2 -0.271 3.653 3.960 -0.059 0.000 0.193 448 G HA3 -0.271 3.551 3.960 -0.230 0.000 0.193 448 G C -0.587 174.204 174.900 -0.182 0.000 0.999 448 G CA -0.454 44.569 45.100 -0.128 0.000 0.659 448 G HN -0.490 7.682 8.290 0.092 0.174 0.503 449 F N 0.570 120.501 119.950 -0.033 0.000 2.412 449 F HA 0.091 4.555 4.527 -0.105 0.000 0.348 449 F C -0.552 175.240 175.800 -0.013 0.000 1.102 449 F CA 0.505 58.440 58.000 -0.108 0.000 1.196 449 F CB 0.621 39.460 39.000 -0.269 0.000 1.144 449 F HN -0.651 7.805 8.300 0.260 0.000 0.541 450 G N 0.581 109.476 108.800 0.159 0.000 3.581 450 G HA2 0.093 4.374 3.960 0.535 0.000 0.248 450 G HA3 0.093 4.172 3.960 0.199 0.000 0.248 450 G C -1.594 173.471 174.900 0.276 0.000 1.037 450 G CA 0.064 45.334 45.100 0.283 0.000 0.902 450 G HN 0.510 8.854 8.290 0.090 0.000 0.512 451 R N 1.376 121.915 120.500 0.065 0.000 2.310 451 R HA 0.339 4.791 4.340 0.186 0.000 0.324 451 R C -1.849 174.398 176.300 -0.088 0.000 0.955 451 R CA -0.990 55.154 56.100 0.073 0.000 0.830 451 R CB 1.185 31.510 30.300 0.042 0.000 1.154 451 R HN -0.192 8.058 8.270 -0.034 0.000 0.458 452 F N 3.872 123.855 119.950 0.055 0.000 2.603 452 F HA 0.767 5.484 4.527 0.025 -0.175 0.317 452 F C -0.386 175.436 175.800 0.038 0.000 1.066 452 F CA -1.919 56.105 58.000 0.040 0.000 0.941 452 F CB 3.781 42.809 39.000 0.047 0.000 1.291 452 F HN 0.277 8.798 8.300 0.368 0.000 0.472 453 K N 0.854 121.392 120.400 0.231 0.000 2.541 453 K HA 0.304 4.708 4.320 0.141 0.000 0.250 453 K C -2.539 174.152 176.600 0.151 0.000 0.950 453 K CA -1.421 54.954 56.287 0.148 0.000 0.805 453 K CB 3.136 35.685 32.500 0.082 0.000 1.166 453 K HN 0.872 9.162 8.250 0.217 0.090 0.430 454 Q N 6.522 126.398 119.800 0.126 0.000 2.312 454 Q HA 0.912 5.520 4.340 0.140 -0.183 0.263 454 Q C -1.268 174.760 176.000 0.046 0.000 0.995 454 Q CA -1.733 54.133 55.803 0.106 0.000 0.853 454 Q CB 2.684 31.481 28.738 0.098 0.000 1.300 454 Q HN 0.245 8.579 8.270 0.106 0.000 0.448 455 A N 5.119 127.959 122.820 0.033 0.000 2.556 455 A HA 0.497 4.815 4.320 -0.003 0.000 0.294 455 A C -3.082 174.494 177.584 -0.012 0.000 1.091 455 A CA -1.016 51.025 52.037 0.007 0.000 0.704 455 A CB 3.601 22.610 19.000 0.014 0.000 1.300 455 A HN 0.864 9.044 8.150 0.051 0.000 0.406 456 N N -0.641 118.044 118.700 -0.025 0.000 2.235 456 N HA 0.754 5.709 4.740 -0.028 -0.231 0.293 456 N C -1.448 174.048 175.510 -0.022 0.000 1.083 456 N CA -0.894 52.135 53.050 -0.035 0.000 0.801 456 N CB 3.471 41.919 38.487 -0.065 0.000 1.559 456 N HN 0.112 8.479 8.380 -0.022 0.000 0.472 457 S N 0.037 115.726 115.700 -0.017 0.000 2.538 457 S HA 0.545 5.008 4.470 -0.012 0.000 0.288 457 S C -2.425 172.168 174.600 -0.013 0.000 1.108 457 S CA -2.571 55.622 58.200 -0.012 0.000 0.971 457 S CB 1.193 64.389 63.200 -0.005 0.000 1.041 457 S HN 0.352 8.652 8.310 -0.017 0.000 0.483 458 P HA 0.406 5.049 4.420 -0.014 -0.232 0.266 458 P C -0.855 176.440 177.300 -0.007 0.000 1.215 458 P CA 0.047 63.140 63.100 -0.010 0.000 0.763 458 P CB 0.261 31.957 31.700 -0.008 0.000 0.806 459 S N 3.912 119.607 115.700 -0.007 0.000 2.752 459 S HA 0.255 4.723 4.470 -0.004 0.000 0.284 459 S C -1.673 172.924 174.600 -0.005 0.000 1.189 459 S CA -0.722 57.475 58.200 -0.005 0.000 0.835 459 S CB 1.958 65.157 63.200 -0.003 0.000 1.192 459 S HN 0.641 8.945 8.310 -0.010 0.000 0.506 460 T N 4.603 119.155 114.554 -0.003 0.000 2.466 460 T HA -0.076 4.272 4.350 -0.004 0.000 0.234 460 T C 0.132 174.829 174.700 -0.005 0.000 1.069 460 T CA 0.387 62.485 62.100 -0.003 0.000 1.271 460 T CB 0.198 69.065 68.868 -0.001 0.000 1.048 460 T HN 0.238 8.476 8.240 -0.002 0.000 0.487 461 P HA -0.141 4.272 4.420 -0.011 0.000 0.219 461 P C 1.130 178.426 177.300 -0.007 0.000 1.146 461 P CA 1.894 64.988 63.100 -0.009 0.000 0.808 461 P CB 0.072 31.765 31.700 -0.011 0.000 0.779 462 E N -1.872 118.326 120.200 -0.005 0.000 2.478 462 E HA -0.146 4.202 4.350 -0.004 0.000 0.198 462 E C 0.362 176.962 176.600 -0.000 0.000 1.046 462 E CA 1.706 58.104 56.400 -0.003 0.000 0.870 462 E CB -1.433 28.266 29.700 -0.002 0.000 0.818 462 E HN 0.207 8.535 8.360 -0.004 0.029 0.527 463 L N -1.533 119.690 121.223 0.000 0.000 2.857 463 L HA 0.312 4.655 4.340 0.006 0.000 0.249 463 L C -1.264 175.609 176.870 0.004 0.000 1.172 463 L CA -1.225 53.617 54.840 0.004 0.000 0.980 463 L CB 0.363 42.425 42.059 0.005 0.000 1.299 463 L HN -0.338 7.715 8.230 -0.002 0.177 0.535 464 V N 0.745 120.658 119.914 -0.002 0.000 2.617 464 V HA -0.475 3.899 4.120 -0.010 -0.260 0.304 464 V C 1.238 177.332 176.094 -0.001 0.000 1.040 464 V CA 1.951 64.246 62.300 -0.007 0.000 1.149 464 V CB 0.297 32.112 31.823 -0.014 0.000 0.914 464 V HN -0.551 7.464 8.190 -0.003 0.173 0.487 465 G N 7.379 116.176 108.800 -0.005 0.000 2.195 465 G HA2 -0.418 3.530 3.960 -0.021 0.000 0.246 465 G HA3 -0.418 3.550 3.960 0.014 0.000 0.246 465 G C -1.715 173.219 174.900 0.057 0.000 0.984 465 G CA 0.053 45.159 45.100 0.010 0.000 0.633 465 G HN 0.742 9.022 8.290 -0.016 0.000 0.525 466 K N -0.330 120.099 120.400 0.048 0.000 2.139 466 K HA 0.365 4.820 4.320 0.093 -0.079 0.243 466 K C -1.368 175.277 176.600 0.074 0.000 0.983 466 K CA -1.567 54.760 56.287 0.066 0.000 0.890 466 K CB 2.581 35.105 32.500 0.040 0.000 1.090 466 K HN -0.701 7.493 8.250 0.027 0.072 0.445 467 V N -0.126 119.840 119.914 0.087 0.000 2.530 467 V HA -0.040 4.258 4.120 0.096 -0.120 0.282 467 V C 0.948 177.069 176.094 0.045 0.000 1.048 467 V CA 1.163 63.513 62.300 0.083 0.000 0.997 467 V CB 0.017 31.893 31.823 0.089 0.000 0.987 467 V HN -0.215 8.025 8.190 0.082 0.000 0.477 468 I N 0.884 121.475 120.570 0.036 0.000 3.968 468 I HA 0.282 4.463 4.170 0.019 0.000 0.328 468 I C -0.133 175.993 176.117 0.016 0.000 1.290 468 I CA -0.464 60.849 61.300 0.021 0.000 1.163 468 I CB 0.219 38.228 38.000 0.014 0.000 1.024 468 I HN 0.288 8.522 8.210 0.041 0.000 0.413 469 G N -0.170 108.642 108.800 0.020 0.000 2.443 469 G HA2 0.086 4.048 3.960 0.004 0.000 0.303 469 G HA3 0.086 4.050 3.960 0.007 0.000 0.303 469 G C -3.126 171.780 174.900 0.010 0.000 1.613 469 G CA 0.253 45.359 45.100 0.010 0.000 0.879 469 G HN -0.836 7.431 8.290 0.031 0.042 0.632 470 T N -0.579 113.971 114.554 -0.007 0.000 2.885 470 T HA 0.812 5.321 4.350 -0.006 -0.162 0.285 470 T C 0.257 174.937 174.700 -0.034 0.000 1.019 470 T CA -3.021 59.066 62.100 -0.022 0.000 1.010 470 T CB 3.231 72.068 68.868 -0.053 0.000 1.022 470 T HN -0.227 8.005 8.240 -0.013 0.000 0.466 471 N N 3.047 121.724 118.700 -0.039 0.000 2.080 471 N HA 0.003 4.727 4.740 -0.026 0.000 0.189 471 N C -1.205 174.272 175.510 -0.054 0.000 1.036 471 N CA 2.061 55.088 53.050 -0.038 0.000 0.846 471 N CB -1.603 36.867 38.487 -0.029 0.000 1.015 471 N HN 0.606 8.966 8.380 -0.035 0.000 0.423 472 P HA 0.377 4.756 4.420 -0.069 0.000 0.276 472 P C -2.369 174.873 177.300 -0.096 0.000 1.243 472 P CA -1.268 61.769 63.100 -0.105 0.000 0.768 472 P CB -0.369 31.213 31.700 -0.196 0.000 0.856 473 P HA 0.119 4.513 4.420 -0.043 0.000 0.276 473 P C 0.243 177.513 177.300 -0.049 0.000 1.244 473 P CA -1.018 62.055 63.100 -0.045 0.000 0.801 473 P CB 1.027 32.712 31.700 -0.025 0.000 1.006 474 A N -0.325 122.472 122.820 -0.037 0.000 2.123 474 A HA -0.149 4.287 4.320 -0.042 -0.141 0.214 474 A C -0.418 177.159 177.584 -0.013 0.000 1.152 474 A CA 1.924 53.943 52.037 -0.030 0.000 0.728 474 A CB -0.591 18.395 19.000 -0.023 0.000 0.814 474 A HN 0.369 8.501 8.150 -0.031 0.000 0.464 475 N N -3.729 114.965 118.700 -0.010 0.000 2.415 475 N HA -0.161 4.579 4.740 0.000 0.000 0.174 475 N C -0.974 174.537 175.510 0.002 0.000 1.048 475 N CA 0.533 53.582 53.050 -0.002 0.000 0.895 475 N CB 0.184 38.670 38.487 -0.003 0.000 1.036 475 N HN -0.030 8.280 8.380 -0.015 0.061 0.449 476 Q N -2.304 117.496 119.800 -0.000 0.000 2.215 476 Q HA 0.234 4.580 4.340 0.009 0.000 0.256 476 Q C -1.033 174.978 176.000 0.018 0.000 0.972 476 Q CA -0.927 54.880 55.803 0.007 0.000 0.889 476 Q CB 2.172 30.912 28.738 0.003 0.000 1.281 476 Q HN -0.544 7.721 8.270 -0.008 0.000 0.456 477 T N -1.693 112.880 114.554 0.031 0.000 2.882 477 T HA 0.266 4.751 4.350 0.079 -0.088 0.287 477 T C -0.173 174.569 174.700 0.069 0.000 0.992 477 T CA -0.884 61.251 62.100 0.059 0.000 1.076 477 T CB 0.719 69.616 68.868 0.048 0.000 0.961 477 T HN 0.082 8.336 8.240 0.024 0.000 0.490 478 S N 5.113 120.892 115.700 0.131 0.000 2.526 478 S HA 0.227 4.743 4.470 0.077 0.000 0.293 478 S C -0.998 173.719 174.600 0.194 0.000 1.092 478 S CA -0.968 57.312 58.200 0.134 0.000 0.980 478 S CB 3.395 66.650 63.200 0.092 0.000 1.048 478 S HN 0.720 9.054 8.310 0.210 0.102 0.483 479 A N 4.580 127.465 122.820 0.107 0.000 2.498 479 A HA 0.003 4.534 4.320 0.008 -0.206 0.239 479 A C 1.359 178.988 177.584 0.074 0.000 1.068 479 A CA 0.217 52.284 52.037 0.051 0.000 0.766 479 A CB 0.379 19.393 19.000 0.023 0.000 1.003 479 A HN 0.685 8.882 8.150 0.078 0.000 0.497 480 I N 1.662 122.165 120.570 -0.111 0.000 3.176 480 I HA -0.282 3.641 4.170 -0.413 0.000 0.275 480 I C 0.824 176.892 176.117 -0.082 0.000 1.298 480 I CA 2.325 63.439 61.300 -0.311 0.000 1.445 480 I CB -0.292 37.372 38.000 -0.560 0.000 1.075 480 I HN -0.116 8.011 8.210 -0.139 0.000 0.482 481 T N -0.416 114.123 114.554 -0.025 0.000 3.148 481 T HA -0.203 4.141 4.350 -0.009 0.000 0.253 481 T C -0.909 173.812 174.700 0.035 0.000 1.134 481 T CA -0.050 62.050 62.100 -0.000 0.000 1.051 481 T CB -0.063 68.801 68.868 -0.007 0.000 0.959 481 T HN -0.102 8.058 8.240 -0.030 0.062 0.525 482 N N 0.961 119.707 118.700 0.076 0.000 2.530 482 N HA -0.080 4.681 4.740 0.036 0.000 0.277 482 N C -1.546 173.991 175.510 0.045 0.000 1.168 482 N CA 0.168 53.256 53.050 0.064 0.000 0.979 482 N CB 1.180 39.710 38.487 0.071 0.000 1.141 482 N HN -0.457 7.795 8.380 0.114 0.197 0.459 483 V N 2.538 122.455 119.914 0.005 0.000 2.432 483 V HA -0.129 4.109 4.120 -0.031 -0.135 0.271 483 V C -0.555 175.490 176.094 -0.081 0.000 1.046 483 V CA -0.229 62.057 62.300 -0.023 0.000 0.945 483 V CB 0.921 32.748 31.823 0.007 0.000 0.992 483 V HN 0.158 8.353 8.190 0.008 0.000 0.471 484 V N 11.454 131.256 119.914 -0.186 0.000 2.408 484 V HA 0.036 4.030 4.120 -0.210 0.000 0.267 484 V C -1.390 174.651 176.094 -0.088 0.000 1.047 484 V CA -0.010 62.144 62.300 -0.243 0.000 0.937 484 V CB 0.645 32.149 31.823 -0.532 0.000 0.999 484 V HN 0.798 8.733 8.190 -0.246 0.107 0.472 485 I N 9.087 129.630 120.570 -0.046 0.000 2.312 485 I HA 0.390 4.829 4.170 0.054 -0.236 0.291 485 I C -1.123 175.012 176.117 0.029 0.000 1.031 485 I CA -0.821 60.488 61.300 0.016 0.000 1.293 485 I CB 0.574 38.580 38.000 0.010 0.000 1.403 485 I HN 0.287 8.456 8.210 -0.070 0.000 0.484 486 I N 8.498 129.122 120.570 0.090 0.000 2.362 486 I HA 0.500 4.710 4.170 0.067 0.000 0.289 486 I C -2.664 173.514 176.117 0.102 0.000 0.994 486 I CA -2.839 58.529 61.300 0.113 0.000 1.158 486 I CB 2.930 41.059 38.000 0.216 0.000 1.315 486 I HN 0.920 9.206 8.210 0.126 0.000 0.451 487 I N 9.627 130.239 120.570 0.069 0.000 2.339 487 I HA 0.541 4.984 4.170 0.039 -0.250 0.290 487 I C -0.963 175.183 176.117 0.048 0.000 0.994 487 I CA -2.030 59.297 61.300 0.045 0.000 1.191 487 I CB 1.025 39.039 38.000 0.024 0.000 1.343 487 I HN 0.753 8.998 8.210 0.058 0.000 0.458 488 V N 7.175 127.103 119.914 0.022 0.000 2.539 488 V HA 0.277 4.543 4.120 0.049 -0.117 0.292 488 V C -0.377 175.712 176.094 -0.009 0.000 1.045 488 V CA -1.495 60.808 62.300 0.006 0.000 0.945 488 V CB 1.648 33.419 31.823 -0.087 0.000 0.993 488 V HN 0.891 8.973 8.190 0.003 0.109 0.464 489 G N 4.268 113.068 108.800 0.001 0.000 2.372 489 G HA2 0.056 4.013 3.960 -0.005 0.000 0.286 489 G HA3 0.056 4.017 3.960 0.002 0.000 0.286 489 G C -2.358 172.531 174.900 -0.019 0.000 1.153 489 G CA -0.542 44.555 45.100 -0.005 0.000 0.985 489 G HN 0.818 9.117 8.290 0.016 0.000 0.429 490 S N 3.801 119.487 115.700 -0.023 0.000 2.462 490 S HA 0.255 4.702 4.470 -0.038 0.000 0.294 490 S C -1.297 173.290 174.600 -0.022 0.000 1.144 490 S CA -1.164 57.017 58.200 -0.031 0.000 1.088 490 S CB 1.685 64.864 63.200 -0.035 0.000 1.009 490 S HN 0.498 8.797 8.310 -0.018 0.000 0.484 491 G N 4.822 113.608 108.800 -0.024 0.000 2.716 491 G HA2 0.431 4.381 3.960 -0.017 0.000 0.333 491 G HA3 0.431 4.380 3.960 -0.019 0.000 0.333 491 G C -2.541 172.345 174.900 -0.024 0.000 1.168 491 G CA -2.507 42.581 45.100 -0.020 0.000 1.064 491 G HN 0.291 8.564 8.290 -0.028 0.000 0.479 492 P HA 0.049 4.451 4.420 -0.030 0.000 0.276 492 P C -1.500 175.780 177.300 -0.033 0.000 1.244 492 P CA -0.834 62.251 63.100 -0.026 0.000 0.801 492 P CB 0.960 32.649 31.700 -0.019 0.000 1.006 493 A N 2.849 125.642 122.820 -0.046 0.000 2.316 493 A HA 0.388 4.674 4.320 -0.057 0.000 0.311 493 A C -1.190 176.344 177.584 -0.083 0.000 1.339 493 A CA -0.720 51.277 52.037 -0.066 0.000 0.960 493 A CB 0.221 19.172 19.000 -0.082 0.000 1.152 493 A HN 0.408 8.531 8.150 -0.045 0.000 0.547 494 T N 1.572 116.085 114.554 -0.069 0.000 2.912 494 T HA 0.690 5.197 4.350 -0.057 -0.191 0.288 494 T C -0.860 173.794 174.700 -0.076 0.000 1.030 494 T CA -1.777 60.291 62.100 -0.053 0.000 1.020 494 T CB 2.289 71.154 68.868 -0.005 0.000 1.056 494 T HN -0.035 8.172 8.240 -0.055 0.000 0.480 495 K N 0.843 121.210 120.400 -0.056 0.000 2.527 495 K HA 0.339 4.648 4.320 -0.019 0.000 0.260 495 K C -1.736 174.956 176.600 0.154 0.000 0.937 495 K CA -1.932 54.339 56.287 -0.027 0.000 0.826 495 K CB 4.625 37.002 32.500 -0.206 0.000 1.359 495 K HN 0.883 9.146 8.250 0.021 0.000 0.434 496 D N 0.314 120.785 120.400 0.118 0.000 2.308 496 D HA 0.185 5.095 4.640 0.136 -0.189 0.251 496 D C 0.378 176.794 176.300 0.194 0.000 1.127 496 D CA -0.676 53.403 54.000 0.131 0.000 0.876 496 D CB 0.341 41.179 40.800 0.064 0.000 1.176 496 D HN 0.127 8.535 8.370 0.063 0.000 0.446 497 I N -3.656 117.019 120.570 0.175 0.000 2.452 497 I HA 0.362 4.707 4.170 0.293 0.000 0.287 497 I C -1.387 174.791 176.117 0.102 0.000 1.079 497 I CA -3.203 58.190 61.300 0.155 0.000 1.387 497 I CB -0.961 37.034 38.000 -0.008 0.000 1.404 497 I HN -0.099 8.186 8.210 0.123 0.000 0.522 498 P HA 0.279 4.731 4.420 0.054 0.000 0.279 498 P C -1.008 176.334 177.300 0.070 0.000 1.276 498 P CA -0.894 62.254 63.100 0.080 0.000 0.801 498 P CB 0.922 32.676 31.700 0.089 0.000 1.127 499 D N -1.794 118.635 120.400 0.049 0.000 2.313 499 D HA 0.019 4.686 4.640 0.045 0.000 0.239 499 D C -0.657 175.674 176.300 0.053 0.000 1.142 499 D CA -0.019 54.007 54.000 0.043 0.000 0.847 499 D CB 0.087 40.903 40.800 0.027 0.000 1.082 499 D HN 0.024 8.417 8.370 0.038 0.000 0.480 500 V N 5.166 125.116 119.914 0.060 0.000 3.199 500 V HA 0.221 4.376 4.120 0.059 0.000 0.331 500 V C -1.405 174.716 176.094 0.045 0.000 1.446 500 V CA -1.491 60.847 62.300 0.064 0.000 1.120 500 V CB 0.959 32.838 31.823 0.093 0.000 1.051 500 V HN 0.355 8.580 8.190 0.059 0.000 0.495 501 A N -0.155 122.687 122.820 0.036 0.000 2.407 501 A HA -0.161 4.246 4.320 0.025 -0.072 0.248 501 A C -0.051 177.545 177.584 0.020 0.000 1.082 501 A CA 1.103 53.155 52.037 0.026 0.000 0.785 501 A CB -0.134 18.879 19.000 0.021 0.000 1.020 501 A HN -0.710 7.593 8.150 0.036 -0.132 0.489 502 G N 1.195 110.004 108.800 0.015 0.000 2.195 502 G HA2 -0.348 3.617 3.960 0.009 0.000 0.224 502 G HA3 -0.348 3.619 3.960 0.012 0.000 0.224 502 G C -0.652 174.254 174.900 0.010 0.000 0.990 502 G CA -0.069 45.038 45.100 0.011 0.000 0.639 502 G HN 0.591 8.783 8.290 0.013 0.106 0.514 503 Q N -0.522 119.285 119.800 0.012 0.000 2.385 503 Q HA 0.468 4.811 4.340 0.006 0.000 0.262 503 Q C -1.154 174.846 176.000 0.000 0.000 1.050 503 Q CA -2.542 53.265 55.803 0.008 0.000 0.903 503 Q CB 2.141 30.887 28.738 0.013 0.000 1.325 503 Q HN -0.562 7.643 8.270 0.015 0.075 0.485 504 T N 1.058 115.608 114.554 -0.007 0.000 2.868 504 T HA -0.067 4.276 4.350 -0.012 0.000 0.292 504 T C 1.183 175.867 174.700 -0.027 0.000 1.028 504 T CA 1.205 63.296 62.100 -0.015 0.000 1.059 504 T CB 0.755 69.612 68.868 -0.019 0.000 0.991 504 T HN 0.211 8.447 8.240 -0.006 0.000 0.531 505 V N 3.153 123.047 119.914 -0.034 0.000 2.332 505 V HA -0.474 3.619 4.120 -0.046 0.000 0.248 505 V C 0.677 176.715 176.094 -0.094 0.000 1.055 505 V CA 4.696 66.964 62.300 -0.054 0.000 1.038 505 V CB 0.250 32.044 31.823 -0.048 0.000 0.651 505 V HN -0.257 7.917 8.190 -0.027 0.000 0.450 506 D N -1.573 118.778 120.400 -0.081 0.000 2.117 506 D HA -0.260 4.299 4.640 -0.136 0.000 0.198 506 D C 1.548 177.791 176.300 -0.094 0.000 0.982 506 D CA 3.323 57.264 54.000 -0.098 0.000 0.828 506 D CB -0.494 40.264 40.800 -0.069 0.000 0.967 506 D HN 0.132 8.467 8.370 -0.059 0.000 0.464 507 V N -0.372 119.506 119.914 -0.059 0.000 2.488 507 V HA -0.204 3.888 4.120 -0.047 0.000 0.246 507 V C 1.073 177.146 176.094 -0.034 0.000 1.046 507 V CA 2.594 64.870 62.300 -0.041 0.000 1.053 507 V CB -0.543 31.268 31.823 -0.020 0.000 0.679 507 V HN -0.500 7.661 8.190 -0.049 0.000 0.458 508 A N 0.438 123.238 122.820 -0.033 0.000 1.877 508 A HA -0.406 3.930 4.320 0.028 0.000 0.216 508 A C 1.900 179.472 177.584 -0.021 0.000 1.186 508 A CA 3.541 55.576 52.037 -0.004 0.000 0.620 508 A CB -0.580 18.424 19.000 0.006 0.000 0.822 508 A HN 0.532 8.658 8.150 -0.040 0.000 0.443 509 Q N -1.904 117.799 119.800 -0.162 0.000 2.124 509 Q HA -0.406 3.716 4.340 -0.362 0.000 0.202 509 Q C 2.495 178.377 176.000 -0.197 0.000 0.977 509 Q CA 3.247 58.801 55.803 -0.415 0.000 0.850 509 Q CB -0.208 28.024 28.738 -0.844 0.000 0.901 509 Q HN -0.267 7.899 8.270 -0.174 0.000 0.429 510 K N -0.012 120.311 120.400 -0.130 0.000 2.002 510 K HA -0.372 3.904 4.320 -0.073 0.000 0.209 510 K C 2.319 178.902 176.600 -0.030 0.000 1.048 510 K CA 3.392 59.637 56.287 -0.070 0.000 0.930 510 K CB -0.260 32.201 32.500 -0.066 0.000 0.714 510 K HN -0.478 7.595 8.250 -0.137 0.094 0.438 511 N N -0.927 117.772 118.700 -0.002 0.000 2.142 511 N HA -0.255 4.446 4.740 -0.066 0.000 0.186 511 N C 2.238 177.798 175.510 0.083 0.000 1.023 511 N CA 3.201 56.263 53.050 0.020 0.000 0.852 511 N CB 0.268 38.813 38.487 0.096 0.000 0.998 511 N HN -0.377 8.002 8.380 -0.002 0.000 0.424 512 L N 0.180 121.510 121.223 0.178 0.000 2.093 512 L HA -0.339 4.202 4.340 0.334 0.000 0.208 512 L C 1.215 178.266 176.870 0.302 0.000 1.085 512 L CA 2.630 57.651 54.840 0.302 0.000 0.755 512 L CB 0.061 42.348 42.059 0.380 0.000 0.904 512 L HN 0.211 8.526 8.230 0.142 0.000 0.435 513 N N -0.969 117.907 118.700 0.293 0.000 2.104 513 N HA -0.307 4.885 4.740 0.348 -0.243 0.190 513 N C 3.035 178.572 175.510 0.046 0.000 1.024 513 N CA 3.155 56.354 53.050 0.249 0.000 0.853 513 N CB 0.123 38.750 38.487 0.233 0.000 1.008 513 N HN -0.091 8.336 8.380 0.254 0.106 0.424 514 V N 0.547 120.398 119.914 -0.105 0.000 2.392 514 V HA -0.379 3.630 4.120 -0.185 0.000 0.249 514 V C 0.874 176.790 176.094 -0.296 0.000 1.059 514 V CA 3.313 65.432 62.300 -0.301 0.000 1.051 514 V CB 0.110 31.584 31.823 -0.582 0.000 0.658 514 V HN -0.389 7.744 8.190 -0.095 0.000 0.455 515 Y N -4.036 116.284 120.300 0.034 0.000 2.481 515 Y HA 0.188 4.728 4.550 -0.017 0.000 0.247 515 Y C -0.277 175.594 175.900 -0.047 0.000 1.151 515 Y CA -0.649 57.451 58.100 0.000 0.000 1.238 515 Y CB 0.285 38.758 38.460 0.022 0.000 1.179 515 Y HN -0.439 7.682 8.280 -0.057 0.125 0.524 516 G N -0.671 108.163 108.800 0.057 0.000 3.009 516 G HA2 0.166 3.925 3.960 -0.334 0.000 0.183 516 G HA3 0.166 4.275 3.960 0.145 -0.062 0.183 516 G C -2.256 172.411 174.900 -0.389 0.000 1.613 516 G CA 0.286 45.301 45.100 -0.142 0.000 0.910 516 G HN -0.662 7.478 8.290 0.060 0.186 0.785 517 F N -2.270 117.650 119.950 -0.050 0.000 2.598 517 F HA 0.418 4.871 4.527 -0.123 0.000 0.327 517 F C 0.284 175.993 175.800 -0.151 0.000 1.057 517 F CA -1.361 56.528 58.000 -0.186 0.000 0.957 517 F CB 3.639 42.399 39.000 -0.400 0.000 1.278 517 F HN -0.818 7.669 8.300 0.312 0.000 0.484 518 T N 0.015 114.596 114.554 0.046 0.000 2.975 518 T HA 0.214 4.766 4.350 0.336 0.000 0.257 518 T C -0.482 174.305 174.700 0.146 0.000 1.003 518 T CA 0.550 62.743 62.100 0.154 0.000 0.932 518 T CB 1.331 70.258 68.868 0.098 0.000 1.087 518 T HN 0.620 8.887 8.240 0.046 0.000 0.512 519 K N 2.935 123.299 120.400 -0.059 0.000 2.293 519 K HA 0.255 4.641 4.320 0.109 0.000 0.267 519 K C -1.984 174.492 176.600 -0.206 0.000 1.010 519 K CA -0.809 55.464 56.287 -0.023 0.000 0.875 519 K CB 1.058 33.547 32.500 -0.019 0.000 1.106 519 K HN -0.036 8.145 8.250 -0.115 0.000 0.450 520 F N 3.559 123.520 119.950 0.018 0.000 2.579 520 F HA 1.020 5.760 4.527 -0.027 -0.229 0.324 520 F C 0.133 175.925 175.800 -0.013 0.000 1.058 520 F CA -1.924 56.073 58.000 -0.006 0.000 0.944 520 F CB 3.590 42.592 39.000 0.003 0.000 1.245 520 F HN 0.260 8.751 8.300 0.319 0.000 0.477 521 S N 0.030 115.833 115.700 0.170 0.000 2.595 521 S HA 0.308 4.833 4.470 0.091 0.000 0.281 521 S C -1.921 172.731 174.600 0.087 0.000 1.117 521 S CA -1.039 57.216 58.200 0.092 0.000 0.873 521 S CB 2.991 66.211 63.200 0.033 0.000 1.108 521 S HN 0.519 8.931 8.310 0.170 0.000 0.477 522 Q N 0.912 120.744 119.800 0.053 0.000 2.353 522 Q HA 0.717 5.259 4.340 0.048 -0.173 0.268 522 Q C -0.731 175.282 176.000 0.021 0.000 1.045 522 Q CA -1.635 54.190 55.803 0.038 0.000 0.811 522 Q CB 3.024 31.777 28.738 0.025 0.000 1.305 522 Q HN 0.180 8.476 8.270 0.042 0.000 0.447 523 A N 4.506 127.336 122.820 0.016 0.000 2.331 523 A HA 0.424 4.748 4.320 0.007 0.000 0.320 523 A C -1.805 175.783 177.584 0.006 0.000 1.138 523 A CA -1.158 50.884 52.037 0.008 0.000 0.790 523 A CB 2.423 21.425 19.000 0.004 0.000 1.206 523 A HN 1.025 9.187 8.150 0.020 0.000 0.470 524 S N 4.045 119.747 115.700 0.004 0.000 2.465 524 S HA 0.620 5.246 4.470 0.002 -0.155 0.279 524 S C 0.129 174.730 174.600 0.001 0.000 1.201 524 S CA -0.274 57.928 58.200 0.002 0.000 1.053 524 S CB 0.336 63.537 63.200 0.001 0.000 0.953 524 S HN 0.301 8.613 8.310 0.003 0.000 0.488 525 V N 0.756 120.671 119.914 0.001 0.000 3.046 525 V HA 0.515 4.636 4.120 0.000 0.000 0.316 525 V C -1.579 174.516 176.094 0.000 0.000 1.104 525 V CA -3.190 59.111 62.300 0.001 0.000 1.006 525 V CB 3.686 35.510 31.823 0.001 0.000 1.058 525 V HN 0.542 8.733 8.190 0.002 0.000 0.440 526 D N 2.108 122.508 120.400 0.000 0.000 2.351 526 D HA 0.044 4.684 4.640 -0.000 0.000 0.251 526 D C -0.810 175.490 176.300 0.000 0.000 1.137 526 D CA 1.291 55.291 54.000 -0.000 0.000 0.879 526 D CB 0.695 41.495 40.800 -0.000 0.000 1.181 526 D HN 0.107 8.477 8.370 0.000 0.000 0.448 527 S N 4.106 119.806 115.700 -0.000 0.000 2.404 527 S HA 0.348 4.859 4.470 0.000 -0.041 0.309 527 S C -1.009 173.591 174.600 -0.000 0.000 1.076 527 S CA -1.387 56.813 58.200 -0.000 0.000 1.095 527 S CB 0.443 63.642 63.200 -0.001 0.000 0.972 527 S HN 0.101 8.411 8.310 -0.000 0.000 0.484 528 P HA 0.001 4.421 4.420 -0.000 0.000 0.207 528 P C -0.058 177.242 177.300 0.000 0.000 1.208 528 P CA 1.098 64.198 63.100 0.000 0.000 0.908 528 P CB 0.325 32.025 31.700 0.000 0.000 0.744 529 R N -1.968 118.532 120.500 0.000 0.000 2.072 529 R HA 0.320 4.660 4.340 0.000 0.000 0.214 529 R C -1.549 174.752 176.300 0.000 0.000 1.168 529 R CA 0.015 56.115 56.100 0.000 0.000 1.020 529 R CB -2.631 27.669 30.300 0.001 0.000 0.914 529 R HN 0.416 8.687 8.270 0.001 0.000 0.449 530 P HA -0.008 4.413 4.420 0.000 0.000 0.271 530 P C -2.273 175.027 177.300 -0.000 0.000 1.216 530 P CA -0.192 62.908 63.100 0.001 0.000 0.776 530 P CB 0.742 32.443 31.700 0.002 0.000 0.881 531 A N -0.194 122.625 122.820 -0.001 0.000 2.488 531 A HA -0.010 4.309 4.320 -0.002 0.000 0.295 531 A C -0.427 177.155 177.584 -0.004 0.000 1.045 531 A CA -0.297 51.739 52.037 -0.002 0.000 0.703 531 A CB 2.557 21.555 19.000 -0.002 0.000 1.271 531 A HN -0.339 7.810 8.150 -0.001 0.000 0.400 532 G N 0.798 109.595 108.800 -0.005 0.000 2.304 532 G HA2 -0.332 3.622 3.960 -0.009 0.000 0.252 532 G HA3 -0.332 3.623 3.960 -0.009 0.000 0.252 532 G C -1.525 173.369 174.900 -0.009 0.000 1.014 532 G CA 0.504 45.599 45.100 -0.008 0.000 0.619 532 G HN 0.501 8.671 8.290 -0.004 0.118 0.525 533 E N 0.608 120.805 120.200 -0.005 0.000 2.319 533 E HA 0.203 4.638 4.350 -0.006 -0.089 0.268 533 E C -0.243 176.357 176.600 0.000 0.000 1.050 533 E CA -1.609 54.789 56.400 -0.003 0.000 0.878 533 E CB 1.216 30.916 29.700 -0.001 0.000 1.066 533 E HN -0.536 7.673 8.360 -0.004 0.149 0.406 534 V N 2.776 122.692 119.914 0.003 0.000 2.521 534 V HA -0.194 4.045 4.120 0.008 -0.115 0.286 534 V C 0.751 176.852 176.094 0.011 0.000 1.034 534 V CA 0.993 63.298 62.300 0.009 0.000 1.045 534 V CB -0.882 30.951 31.823 0.017 0.000 0.974 534 V HN 0.810 8.895 8.190 0.002 0.106 0.480 535 T N 7.648 122.208 114.554 0.010 0.000 3.051 535 T HA -0.021 4.333 4.350 0.008 0.000 0.255 535 T C -0.125 174.581 174.700 0.011 0.000 1.085 535 T CA 1.523 63.628 62.100 0.009 0.000 1.109 535 T CB 0.605 69.476 68.868 0.006 0.000 0.921 535 T HN 1.062 9.200 8.240 0.010 0.108 0.488 536 G N 0.801 109.609 108.800 0.014 0.000 2.344 536 G HA2 -0.031 3.940 3.960 0.019 0.000 0.282 536 G HA3 -0.031 3.934 3.960 0.010 0.000 0.282 536 G C -2.642 172.267 174.900 0.016 0.000 1.281 536 G CA 0.416 45.525 45.100 0.015 0.000 0.877 536 G HN -0.719 7.581 8.290 0.016 0.000 0.494 537 T N -2.726 111.832 114.554 0.007 0.000 2.942 537 T HA 0.532 4.976 4.350 0.003 -0.093 0.289 537 T C -0.395 174.293 174.700 -0.020 0.000 1.044 537 T CA -2.594 59.502 62.100 -0.007 0.000 1.023 537 T CB 3.397 72.253 68.868 -0.020 0.000 1.123 537 T HN -0.050 8.193 8.240 0.004 0.000 0.512 538 N N 2.364 121.043 118.700 -0.035 0.000 2.039 538 N HA -0.103 4.623 4.740 -0.023 0.000 0.193 538 N C -1.293 174.194 175.510 -0.039 0.000 1.044 538 N CA 1.957 54.985 53.050 -0.036 0.000 0.847 538 N CB -0.825 37.635 38.487 -0.044 0.000 1.030 538 N HN 0.375 8.729 8.380 -0.043 0.000 0.422 539 P HA 0.274 4.672 4.420 -0.037 0.000 0.275 539 P C -2.431 174.850 177.300 -0.031 0.000 1.228 539 P CA -2.068 61.004 63.100 -0.047 0.000 0.786 539 P CB -1.032 30.627 31.700 -0.068 0.000 0.927 540 P HA -0.006 4.409 4.420 -0.008 0.000 0.268 540 P C -0.525 176.772 177.300 -0.004 0.000 1.205 540 P CA 0.106 63.200 63.100 -0.009 0.000 0.771 540 P CB 0.259 31.956 31.700 -0.006 0.000 0.858 541 A N 4.026 126.847 122.820 0.002 0.000 2.546 541 A HA -0.361 4.076 4.320 0.013 -0.109 0.243 541 A C 0.927 178.519 177.584 0.014 0.000 1.063 541 A CA 0.813 52.857 52.037 0.011 0.000 0.757 541 A CB 0.037 19.045 19.000 0.015 0.000 0.991 541 A HN 0.251 8.402 8.150 0.002 0.000 0.503 542 G N 3.643 112.457 108.800 0.023 0.000 2.238 542 G HA2 -0.369 3.607 3.960 0.027 0.000 0.217 542 G HA3 -0.369 3.600 3.960 0.015 0.000 0.217 542 G C -0.178 174.738 174.900 0.026 0.000 0.996 542 G CA -0.237 44.876 45.100 0.023 0.000 0.632 542 G HN 0.592 8.902 8.290 0.032 0.000 0.503 543 T N 5.726 120.294 114.554 0.022 0.000 2.853 543 T HA -0.191 4.171 4.350 0.019 0.000 0.298 543 T C -0.688 174.042 174.700 0.049 0.000 0.978 543 T CA 1.787 63.901 62.100 0.023 0.000 1.152 543 T CB 0.274 69.145 68.868 0.005 0.000 0.914 543 T HN -0.307 7.866 8.240 0.016 0.076 0.539 544 T N 9.579 124.163 114.554 0.050 0.000 2.743 544 T HA 0.226 4.821 4.350 0.111 -0.178 0.293 544 T C -0.866 173.884 174.700 0.084 0.000 0.945 544 T CA -0.331 61.815 62.100 0.075 0.000 1.030 544 T CB 0.589 69.485 68.868 0.046 0.000 0.912 544 T HN 0.206 8.466 8.240 0.034 0.000 0.483 545 V N 2.039 122.044 119.914 0.152 0.000 3.102 545 V HA 0.652 4.823 4.120 0.085 0.000 0.312 545 V C -3.053 173.161 176.094 0.199 0.000 1.135 545 V CA -4.511 57.876 62.300 0.146 0.000 1.022 545 V CB 1.499 33.385 31.823 0.104 0.000 1.056 545 V HN 0.808 9.047 8.190 0.239 0.095 0.436 546 P HA 0.045 4.630 4.420 0.029 -0.148 0.264 546 P C 1.486 178.884 177.300 0.163 0.000 1.193 546 P CA 0.131 63.285 63.100 0.090 0.000 0.763 546 P CB -0.161 31.572 31.700 0.056 0.000 0.810 547 V N -0.120 119.753 119.914 -0.069 0.000 2.913 547 V HA -0.374 3.278 4.120 -0.779 0.000 0.260 547 V C 0.474 176.563 176.094 -0.007 0.000 1.098 547 V CA 2.801 64.910 62.300 -0.319 0.000 1.121 547 V CB -0.293 31.248 31.823 -0.471 0.000 0.714 547 V HN 0.747 8.759 8.190 -0.106 0.114 0.487 548 D N -1.386 119.029 120.400 0.025 0.000 2.347 548 D HA -0.112 4.542 4.640 0.023 0.000 0.215 548 D C 0.051 176.392 176.300 0.069 0.000 0.976 548 D CA 2.182 56.203 54.000 0.036 0.000 0.884 548 D CB 0.129 40.934 40.800 0.008 0.000 0.915 548 D HN 0.039 8.367 8.370 0.004 0.044 0.526 549 S N -0.668 115.107 115.700 0.124 0.000 2.652 549 S HA 0.100 4.588 4.470 0.031 0.000 0.270 549 S C -0.638 173.975 174.600 0.021 0.000 1.243 549 S CA -0.798 57.443 58.200 0.068 0.000 0.999 549 S CB 1.250 64.489 63.200 0.064 0.000 0.973 549 S HN -0.329 7.900 8.310 0.193 0.197 0.544 550 V N 2.337 122.213 119.914 -0.062 0.000 2.498 550 V HA -0.012 4.169 4.120 -0.141 -0.145 0.279 550 V C -0.383 175.555 176.094 -0.259 0.000 1.048 550 V CA -0.396 61.824 62.300 -0.133 0.000 0.967 550 V CB 0.338 32.117 31.823 -0.074 0.000 0.988 550 V HN 0.089 8.250 8.190 -0.047 0.000 0.473 551 I N 7.312 127.631 120.570 -0.418 0.000 2.359 551 I HA 0.242 4.157 4.170 -0.425 0.000 0.294 551 I C -2.100 173.885 176.117 -0.219 0.000 0.987 551 I CA -1.665 59.348 61.300 -0.477 0.000 1.225 551 I CB 2.576 40.079 38.000 -0.828 0.000 1.366 551 I HN 0.699 8.635 8.210 -0.456 0.000 0.466 552 E N 9.051 129.170 120.200 -0.134 0.000 2.156 552 E HA 0.313 4.863 4.350 0.008 -0.195 0.279 552 E C -1.931 174.668 176.600 -0.001 0.000 0.965 552 E CA -1.658 54.720 56.400 -0.036 0.000 0.789 552 E CB 2.318 31.995 29.700 -0.038 0.000 1.098 552 E HN 0.307 8.569 8.360 -0.164 0.000 0.397 553 L N 6.821 128.080 121.223 0.061 0.000 2.295 553 L HA 0.343 4.715 4.340 0.053 0.000 0.285 553 L C -2.051 174.841 176.870 0.036 0.000 1.035 553 L CA -1.321 53.560 54.840 0.070 0.000 0.806 553 L CB 3.472 45.609 42.059 0.131 0.000 1.214 553 L HN 1.089 9.261 8.230 0.086 0.109 0.426 554 Q N 6.457 126.270 119.800 0.023 0.000 2.377 554 Q HA 0.313 4.800 4.340 0.011 -0.140 0.249 554 Q C -0.940 175.067 176.000 0.012 0.000 1.005 554 Q CA -1.742 54.069 55.803 0.013 0.000 0.912 554 Q CB -0.172 28.570 28.738 0.007 0.000 1.223 554 Q HN 0.678 8.861 8.270 0.024 0.102 0.459 555 V N 1.076 120.995 119.914 0.009 0.000 2.513 555 V HA 0.515 4.638 4.120 0.005 0.000 0.299 555 V C -1.124 174.971 176.094 0.002 0.000 1.035 555 V CA -3.102 59.201 62.300 0.005 0.000 0.889 555 V CB 2.194 34.017 31.823 0.000 0.000 0.988 555 V HN 0.882 9.077 8.190 0.009 0.000 0.440 556 S N 6.288 121.988 115.700 0.001 0.000 2.466 556 S HA 0.046 4.673 4.470 0.001 -0.157 0.286 556 S C 0.627 175.226 174.600 -0.001 0.000 1.221 556 S CA 0.114 58.314 58.200 -0.000 0.000 1.091 556 S CB -0.946 62.254 63.200 -0.000 0.000 0.956 556 S HN 0.076 8.386 8.310 0.001 0.000 0.501 557 K N 0.000 120.399 120.400 -0.001 0.000 2.780 557 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 557 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 557 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 557 K HN 0.000 8.250 8.250 -0.000 0.000 0.543