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 2ifs_1_A DATA FIRST_RESID 449 DATA SEQUENCE GSESRFYFHP ISDLPPPEPY VQTTKSYPSK LARNESRXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXGGL VPRGSGGSLF SFLGKKCVTM SSAVVQLYAA DATA SEQUENCE DRNCMWSKKC SGVACLVKDN PQRSYFLRIF DIKDGKLLWE QELYNNFVYN DATA SEQUENCE SPRGYFHTFA GDTCQVALNF ANEEEAKKFR KAVTDLLGRR QRKSEKRRD 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 449 G HA2 0.000 nan 3.960 nan 0.000 0.244 449 G HA3 0.000 4.005 3.960 0.076 0.000 0.244 449 G C 0.000 174.945 174.900 0.075 0.000 0.946 449 G CA 0.000 45.146 45.100 0.077 0.000 0.502 450 S N -2.976 112.747 115.700 0.038 0.000 2.468 450 S HA 0.073 4.650 4.470 -0.077 -0.153 0.226 450 S C -0.306 174.212 174.600 -0.136 0.000 1.051 450 S CA 0.257 58.426 58.200 -0.051 0.000 0.943 450 S CB 1.915 65.085 63.200 -0.050 0.000 0.810 450 S HN 0.138 8.472 8.310 0.039 0.000 0.509 451 E N -1.038 119.175 120.200 0.022 0.000 2.392 451 E HA 0.087 4.431 4.350 -0.010 0.000 0.269 451 E C -0.734 176.019 176.600 0.254 0.000 0.924 451 E CA -0.811 55.644 56.400 0.091 0.000 0.784 451 E CB 1.932 31.638 29.700 0.010 0.000 1.292 451 E HN -0.440 7.950 8.360 0.051 0.000 0.447 452 S N 0.384 116.266 115.700 0.304 0.000 4.112 452 S HA -0.381 4.154 4.470 0.109 0.000 0.265 452 S C -0.684 173.911 174.600 -0.007 0.000 1.845 452 S CA 2.541 60.820 58.200 0.132 0.000 4.199 452 S CB -0.823 62.414 63.200 0.062 0.000 0.291 452 S HN 0.469 8.994 8.310 0.360 0.000 0.455 453 R N 3.766 124.261 120.500 -0.009 0.000 2.272 453 R HA 0.172 4.258 4.340 -0.424 0.000 0.323 453 R C -1.925 174.295 176.300 -0.133 0.000 1.002 453 R CA -0.583 55.398 56.100 -0.199 0.000 0.900 453 R CB 0.679 30.912 30.300 -0.112 0.000 1.151 453 R HN -0.376 7.905 8.270 0.065 0.028 0.507 454 F N 3.092 122.836 119.950 -0.343 0.000 2.556 454 F HA 0.360 4.742 4.527 -0.241 0.000 0.314 454 F C -2.010 173.444 175.800 -0.577 0.000 1.106 454 F CA -1.747 56.038 58.000 -0.358 0.000 0.911 454 F CB 1.796 40.622 39.000 -0.290 0.000 1.190 454 F HN -0.357 7.334 8.300 -1.014 0.000 0.448 455 Y N 1.573 121.704 120.300 -0.283 0.000 2.387 455 Y HA 0.150 4.496 4.550 -0.340 0.000 0.336 455 Y C -0.610 175.022 175.900 -0.447 0.000 1.067 455 Y CA -0.781 57.077 58.100 -0.403 0.000 1.114 455 Y CB 2.738 40.870 38.460 -0.548 0.000 1.208 455 Y HN 0.030 8.276 8.280 -0.055 0.000 0.458 456 F N -1.326 118.646 119.950 0.037 0.000 2.678 456 F HA -0.027 4.537 4.527 0.063 0.000 0.291 456 F C -0.509 175.361 175.800 0.117 0.000 1.123 456 F CA 0.492 58.531 58.000 0.065 0.000 1.395 456 F CB 1.160 40.189 39.000 0.049 0.000 1.121 456 F HN 0.289 8.769 8.300 0.299 0.000 0.592 457 H N -1.211 118.023 119.070 0.272 0.000 2.745 457 H HA 0.028 4.678 4.556 0.157 0.000 0.373 457 H C -1.623 173.711 175.328 0.009 0.000 1.226 457 H CA -2.231 53.895 56.048 0.130 0.000 1.435 457 H CB -0.382 29.429 29.762 0.082 0.000 1.461 457 H HN -0.536 7.895 8.280 0.251 0.000 0.616 458 P HA 0.148 4.656 4.420 0.147 0.000 0.296 458 P C -0.254 177.083 177.300 0.061 0.000 1.310 458 P CA -1.714 61.433 63.100 0.078 0.000 0.900 458 P CB 1.296 32.950 31.700 -0.077 0.000 1.111 459 I N 2.020 122.643 120.570 0.089 0.000 2.493 459 I HA -0.333 3.827 4.170 -0.017 0.000 0.254 459 I C 0.953 177.048 176.117 -0.036 0.000 1.160 459 I CA 2.096 63.421 61.300 0.041 0.000 1.445 459 I CB 0.233 38.327 38.000 0.156 0.000 1.086 459 I HN 0.202 8.483 8.210 0.119 0.000 0.433 460 S N -1.731 113.961 115.700 -0.013 0.000 2.447 460 S HA -0.214 4.247 4.470 -0.015 0.000 0.233 460 S C 0.471 175.043 174.600 -0.047 0.000 1.006 460 S CA 2.107 60.292 58.200 -0.025 0.000 0.957 460 S CB -0.456 62.731 63.200 -0.022 0.000 0.773 460 S HN -0.200 8.076 8.310 0.004 0.037 0.507 461 D N 0.639 121.006 120.400 -0.056 0.000 2.354 461 D HA 0.093 4.710 4.640 -0.038 0.000 0.209 461 D C -0.287 175.952 176.300 -0.101 0.000 1.015 461 D CA 0.190 54.160 54.000 -0.050 0.000 0.867 461 D CB 1.025 41.815 40.800 -0.017 0.000 0.933 461 D HN -0.633 7.554 8.370 -0.048 0.154 0.520 462 L N -0.192 120.906 121.223 -0.207 0.000 2.395 462 L HA 0.110 4.198 4.340 -0.420 0.000 0.269 462 L C -1.660 174.978 176.870 -0.387 0.000 1.133 462 L CA -1.921 52.630 54.840 -0.481 0.000 0.812 462 L CB -0.482 41.033 42.059 -0.906 0.000 1.125 462 L HN -0.846 7.101 8.230 -0.174 0.179 0.452 463 P HA 0.224 4.625 4.420 -0.033 0.000 0.268 463 P C -2.230 175.128 177.300 0.098 0.000 1.205 463 P CA -1.669 61.384 63.100 -0.077 0.000 0.771 463 P CB -0.628 31.105 31.700 0.055 0.000 0.858 464 P HA 0.100 4.571 4.420 0.084 0.000 0.272 464 P C -1.818 175.543 177.300 0.101 0.000 1.230 464 P CA -1.229 61.926 63.100 0.091 0.000 0.788 464 P CB -0.775 30.926 31.700 0.002 0.000 0.949 465 P HA 0.114 4.429 4.420 -0.174 0.000 0.279 465 P C -1.621 175.556 177.300 -0.204 0.000 1.282 465 P CA -0.706 62.084 63.100 -0.517 0.000 0.788 465 P CB 0.856 31.731 31.700 -1.374 0.000 1.139 466 E N -1.974 118.141 120.200 -0.142 0.000 2.372 466 E HA 0.142 4.545 4.350 -0.063 -0.090 0.279 466 E C -2.635 173.959 176.600 -0.011 0.000 0.946 466 E CA -3.484 52.890 56.400 -0.044 0.000 0.769 466 E CB 2.294 32.010 29.700 0.026 0.000 1.230 466 E HN 0.115 8.371 8.360 -0.174 0.000 0.442 467 P HA -0.001 4.454 4.420 0.059 0.000 0.272 467 P C -1.667 175.704 177.300 0.119 0.000 1.223 467 P CA -0.305 62.827 63.100 0.052 0.000 0.784 467 P CB 0.788 32.505 31.700 0.028 0.000 0.923 468 Y N 1.617 121.926 120.300 0.014 0.000 2.480 468 Y HA -0.214 4.347 4.550 0.019 0.000 0.341 468 Y C -0.436 175.463 175.900 -0.001 0.000 1.031 468 Y CA 0.921 59.031 58.100 0.017 0.000 1.295 468 Y CB -0.004 38.477 38.460 0.035 0.000 1.162 468 Y HN -0.263 8.169 8.280 0.252 0.000 0.523 469 V N 7.034 126.768 119.914 -0.300 0.000 3.471 469 V HA -0.052 3.969 4.120 -0.165 0.000 0.258 469 V C -0.476 175.369 176.094 -0.414 0.000 1.192 469 V CA -0.178 61.965 62.300 -0.261 0.000 1.116 469 V CB 0.624 32.355 31.823 -0.153 0.000 0.792 469 V HN 0.055 8.072 8.190 -0.287 0.000 0.459 470 Q N -0.356 118.970 119.800 -0.791 0.000 2.373 470 Q HA -0.035 4.054 4.340 -0.418 0.000 0.255 470 Q C -1.069 174.576 176.000 -0.592 0.000 0.980 470 Q CA 0.105 55.470 55.803 -0.730 0.000 0.882 470 Q CB 0.897 29.131 28.738 -0.839 0.000 1.249 470 Q HN -0.424 7.161 8.270 -1.058 0.050 0.438 471 T N 2.449 116.843 114.554 -0.267 0.000 2.870 471 T HA -0.019 4.290 4.350 -0.069 0.000 0.300 471 T C 0.340 175.047 174.700 0.012 0.000 0.989 471 T CA 0.476 62.517 62.100 -0.098 0.000 1.139 471 T CB 0.328 69.155 68.868 -0.068 0.000 0.920 471 T HN 0.062 8.163 8.240 -0.232 0.000 0.537 472 T N 7.412 122.051 114.554 0.141 0.000 2.831 472 T HA -0.194 4.361 4.350 0.342 0.000 0.291 472 T C -0.134 174.583 174.700 0.029 0.000 0.981 472 T CA 1.284 63.496 62.100 0.188 0.000 1.174 472 T CB 0.247 69.231 68.868 0.193 0.000 0.929 472 T HN 0.194 8.506 8.240 0.121 0.000 0.532 473 K N 7.990 128.297 120.400 -0.155 0.000 2.107 473 K HA 0.166 4.422 4.320 -0.107 0.000 0.251 473 K C -0.900 175.676 176.600 -0.039 0.000 1.012 473 K CA -0.238 55.911 56.287 -0.229 0.000 0.920 473 K CB 1.038 33.190 32.500 -0.580 0.000 1.033 473 K HN 0.276 8.360 8.250 -0.276 0.000 0.478 474 S N -0.315 115.411 115.700 0.043 0.000 2.562 474 S HA 0.159 4.749 4.470 0.199 0.000 0.275 474 S C -0.844 173.827 174.600 0.118 0.000 1.281 474 S CA -0.419 57.857 58.200 0.127 0.000 1.045 474 S CB 0.864 64.123 63.200 0.099 0.000 0.962 474 S HN 0.258 8.573 8.310 0.010 0.000 0.503 475 Y N 2.005 122.385 120.300 0.133 0.000 2.383 475 Y HA 0.141 4.684 4.550 -0.012 0.000 0.344 475 Y C 0.227 176.113 175.900 -0.023 0.000 0.986 475 Y CA -2.275 55.826 58.100 0.001 0.000 1.175 475 Y CB 0.192 38.592 38.460 -0.099 0.000 1.152 475 Y HN 0.366 8.911 8.280 0.441 0.000 0.511 476 P HA -0.203 4.231 4.420 0.023 0.000 0.223 476 P C 0.830 178.114 177.300 -0.027 0.000 1.151 476 P CA 1.690 64.795 63.100 0.009 0.000 0.787 476 P CB 0.233 31.918 31.700 -0.026 0.000 0.788 477 S N -3.129 112.547 115.700 -0.040 0.000 2.382 477 S HA -0.226 4.347 4.470 -0.094 -0.160 0.228 477 S C 0.972 175.558 174.600 -0.024 0.000 1.027 477 S CA 2.350 60.511 58.200 -0.066 0.000 0.991 477 S CB -0.410 62.721 63.200 -0.115 0.000 0.823 477 S HN 0.324 8.573 8.310 -0.018 0.050 0.469 478 K N -1.089 119.313 120.400 0.003 0.000 2.288 478 K HA -0.104 4.209 4.320 -0.012 0.000 0.201 478 K C 0.702 177.304 176.600 0.004 0.000 1.048 478 K CA 0.830 57.118 56.287 0.002 0.000 0.956 478 K CB -0.214 32.296 32.500 0.017 0.000 0.746 478 K HN -0.712 7.529 8.250 0.037 0.031 0.461 479 L N -2.627 118.598 121.223 0.003 0.000 2.269 479 L HA 0.002 4.344 4.340 0.002 0.000 0.200 479 L C 1.133 177.992 176.870 -0.019 0.000 1.069 479 L CA 0.527 55.366 54.840 -0.002 0.000 0.804 479 L CB 0.762 42.824 42.059 0.005 0.000 0.987 479 L HN -0.638 7.447 8.230 0.003 0.146 0.468 480 A N -1.852 120.945 122.820 -0.039 0.000 1.691 480 A HA -0.459 3.914 4.320 -0.097 -0.111 0.227 480 A C -1.588 175.948 177.584 -0.082 0.000 0.423 480 A CA 2.486 54.482 52.037 -0.067 0.000 1.102 480 A CB -1.032 17.941 19.000 -0.044 0.000 1.455 480 A HN 0.796 8.811 8.150 -0.040 0.110 0.714 481 R N 0.083 120.556 120.500 -0.044 0.000 3.101 481 R HA 0.145 4.463 4.340 -0.036 0.000 0.242 481 R C -2.518 173.778 176.300 -0.007 0.000 1.831 481 R CA 0.343 56.427 56.100 -0.027 0.000 1.321 481 R CB 0.699 30.994 30.300 -0.009 0.000 1.512 481 R HN 0.093 8.209 8.270 -0.030 0.135 0.568 482 N N 2.478 121.175 118.700 -0.005 0.000 4.107 482 N HA -0.015 4.729 4.740 0.006 0.000 0.213 482 N C -2.600 172.914 175.510 0.007 0.000 1.216 482 N CA -0.312 52.740 53.050 0.003 0.000 0.925 482 N CB 2.364 40.853 38.487 0.002 0.000 1.541 482 N HN -0.237 8.137 8.380 -0.011 0.000 0.524 483 E N 0.312 120.518 120.200 0.011 0.000 2.416 483 E HA 0.173 4.532 4.350 0.016 0.000 0.273 483 E C -0.986 175.623 176.600 0.015 0.000 0.935 483 E CA -1.457 54.951 56.400 0.015 0.000 0.784 483 E CB 1.552 31.262 29.700 0.016 0.000 1.301 483 E HN -0.023 8.343 8.360 0.011 0.000 0.454 484 S N 2.662 118.373 115.700 0.018 0.000 2.494 484 S HA 0.151 4.631 4.470 0.017 0.000 0.312 484 S C -0.146 174.463 174.600 0.015 0.000 1.121 484 S CA 0.064 58.274 58.200 0.017 0.000 1.068 484 S CB -0.634 62.579 63.200 0.021 0.000 1.141 484 S HN 0.258 8.580 8.310 0.020 0.000 0.527 517 G N -1.418 107.385 108.800 0.006 0.000 2.968 517 G HA2 0.142 4.105 3.960 0.006 0.000 0.206 517 G HA3 0.142 4.105 3.960 0.005 0.000 0.206 517 G C -0.202 174.701 174.900 0.005 0.000 2.051 517 G CA 0.291 45.395 45.100 0.005 0.000 0.773 517 G HN 0.004 8.297 8.290 0.006 0.000 0.741 518 L N -0.816 120.409 121.223 0.004 0.000 2.379 518 L HA 0.287 4.629 4.340 0.004 0.000 0.190 518 L C 1.258 178.130 176.870 0.004 0.000 1.111 518 L CA 1.120 55.963 54.840 0.004 0.000 0.820 518 L CB 0.474 42.535 42.059 0.003 0.000 1.046 518 L HN -0.311 7.921 8.230 0.004 0.000 0.485 519 V N -1.339 118.577 119.914 0.004 0.000 2.273 519 V HA 0.023 4.145 4.120 0.003 0.000 0.242 519 V C -1.339 174.757 176.094 0.004 0.000 1.035 519 V CA 3.036 65.338 62.300 0.003 0.000 1.013 519 V CB -2.024 29.801 31.823 0.003 0.000 0.652 519 V HN -0.166 8.026 8.190 0.004 0.000 0.452 520 P HA 0.381 4.803 4.420 0.004 0.000 0.291 520 P C -2.169 175.135 177.300 0.005 0.000 1.378 520 P CA -0.669 62.434 63.100 0.005 0.000 0.853 520 P CB -0.833 30.870 31.700 0.005 0.000 1.002 521 R N 4.302 124.805 120.500 0.005 0.000 2.443 521 R HA 0.268 4.612 4.340 0.006 0.000 0.287 521 R C -1.329 174.975 176.300 0.007 0.000 1.425 521 R CA -2.158 53.946 56.100 0.006 0.000 1.300 521 R CB -0.427 29.876 30.300 0.005 0.000 1.129 521 R HN -0.110 8.162 8.270 0.005 0.000 0.577 522 G N 2.199 111.004 108.800 0.008 0.000 2.332 522 G HA2 0.219 4.184 3.960 0.008 0.000 0.310 522 G HA3 0.219 4.184 3.960 0.009 0.000 0.310 522 G C -1.751 173.155 174.900 0.010 0.000 1.123 522 G CA -0.521 44.584 45.100 0.009 0.000 0.873 522 G HN 0.106 8.401 8.290 0.008 0.000 0.460 523 S N 2.786 118.493 115.700 0.010 0.000 2.720 523 S HA 0.586 5.291 4.470 0.012 -0.227 0.278 523 S C -0.287 174.321 174.600 0.013 0.000 1.172 523 S CA -0.659 57.548 58.200 0.011 0.000 1.019 523 S CB 1.918 65.124 63.200 0.009 0.000 1.049 523 S HN 0.019 8.335 8.310 0.010 0.000 0.483 524 G N 3.899 112.708 108.800 0.015 0.000 2.556 524 G HA2 0.075 4.045 3.960 0.018 0.000 0.209 524 G HA3 0.075 4.047 3.960 0.021 0.000 0.209 524 G C 0.413 175.324 174.900 0.020 0.000 1.159 524 G CA -0.259 44.852 45.100 0.019 0.000 0.828 524 G HN 0.759 9.511 8.290 0.015 -0.453 0.553 525 G N 1.032 109.843 108.800 0.019 0.000 2.675 525 G HA2 -0.343 3.628 3.960 0.017 0.000 0.312 525 G HA3 -0.343 3.627 3.960 0.017 0.000 0.312 525 G C -0.688 174.230 174.900 0.031 0.000 1.186 525 G CA 0.295 45.407 45.100 0.020 0.000 0.965 525 G HN -0.168 8.293 8.290 0.018 -0.160 0.548 526 S N -0.464 115.255 115.700 0.032 0.000 3.598 526 S HA -0.310 4.182 4.470 0.036 0.000 0.602 526 S C -0.450 174.189 174.600 0.065 0.000 0.614 526 S CA 0.185 58.413 58.200 0.048 0.000 1.417 526 S CB -0.417 62.821 63.200 0.063 0.000 0.922 526 S HN 0.050 8.374 8.310 0.024 0.000 0.924 527 L N 5.157 126.404 121.223 0.039 0.000 2.515 527 L HA 0.056 4.424 4.340 0.046 0.000 0.281 527 L C -1.184 175.718 176.870 0.054 0.000 1.131 527 L CA 0.122 54.981 54.840 0.032 0.000 0.905 527 L CB -0.164 41.883 42.059 -0.018 0.000 1.246 527 L HN 0.006 8.248 8.230 0.021 0.000 0.463 528 F N 8.189 128.115 119.950 -0.040 0.000 2.471 528 F HA 0.110 4.629 4.527 -0.013 0.000 0.365 528 F C -1.034 174.728 175.800 -0.064 0.000 1.095 528 F CA -0.465 57.518 58.000 -0.029 0.000 1.174 528 F CB 1.374 40.367 39.000 -0.012 0.000 1.105 528 F HN -0.227 8.210 8.300 0.228 0.000 0.535 529 S N 8.570 124.064 115.700 -0.344 0.000 2.430 529 S HA 0.019 4.293 4.470 -0.327 0.000 0.282 529 S C -0.959 173.599 174.600 -0.070 0.000 1.186 529 S CA 0.619 58.661 58.200 -0.264 0.000 1.060 529 S CB -0.030 63.061 63.200 -0.180 0.000 0.966 529 S HN 0.448 8.421 8.310 -0.562 0.000 0.501 530 F N 1.685 121.672 119.950 0.062 0.000 2.146 530 F HA -0.348 4.241 4.527 0.104 0.000 0.375 530 F C -1.033 174.911 175.800 0.240 0.000 1.135 530 F CA 0.413 58.477 58.000 0.107 0.000 1.259 530 F CB -1.207 37.819 39.000 0.043 0.000 1.902 530 F HN 0.036 8.055 8.300 -0.468 0.000 0.753 531 L N -0.501 120.958 121.223 0.393 0.000 2.282 531 L HA 0.346 5.001 4.340 0.525 0.000 0.288 531 L C -0.259 176.725 176.870 0.191 0.000 1.033 531 L CA -1.094 53.946 54.840 0.335 0.000 0.807 531 L CB 0.825 42.953 42.059 0.114 0.000 1.209 531 L HN -0.253 8.147 8.230 0.284 0.000 0.423 532 G N 1.127 110.025 108.800 0.165 0.000 2.885 532 G HA2 -0.244 3.809 3.960 0.069 0.000 0.685 532 G HA3 -0.244 3.767 3.960 0.085 0.000 0.685 532 G C -1.781 173.175 174.900 0.093 0.000 1.216 532 G CA -0.511 44.648 45.100 0.099 0.000 0.790 532 G HN -0.373 8.046 8.290 0.214 0.000 0.631 533 K N 2.096 122.535 120.400 0.065 0.000 2.641 533 K HA 0.056 4.401 4.320 0.041 0.000 0.222 533 K C -0.734 175.884 176.600 0.030 0.000 1.474 533 K CA 0.893 57.208 56.287 0.046 0.000 0.873 533 K CB 0.912 33.439 32.500 0.045 0.000 1.817 533 K HN 0.229 8.514 8.250 0.059 0.000 0.419 534 K N -3.028 117.390 120.400 0.030 0.000 2.556 534 K HA 0.150 4.475 4.320 0.008 0.000 0.289 534 K C -2.323 174.291 176.600 0.024 0.000 1.040 534 K CA -1.658 54.639 56.287 0.016 0.000 0.894 534 K CB 1.918 34.423 32.500 0.008 0.000 1.547 534 K HN -0.334 7.939 8.250 0.039 0.000 0.417 535 C N 0.817 120.125 119.300 0.012 0.000 2.394 535 C HA 0.624 5.309 4.460 0.055 -0.191 0.362 535 C C -0.248 174.763 174.990 0.035 0.000 1.268 535 C CA -1.567 57.469 59.018 0.029 0.000 1.828 535 C CB -0.256 27.484 27.740 -0.001 0.000 2.442 535 C HN 0.248 8.474 8.230 -0.006 0.000 0.549 536 V N 7.264 127.216 119.914 0.064 0.000 2.427 536 V HA 0.185 4.329 4.120 0.041 0.000 0.286 536 V C -0.952 175.189 176.094 0.077 0.000 1.034 536 V CA -1.171 61.166 62.300 0.062 0.000 0.893 536 V CB 2.077 33.944 31.823 0.073 0.000 0.982 536 V HN 0.912 9.153 8.190 0.084 0.000 0.452 537 T N 9.159 123.746 114.554 0.056 0.000 2.869 537 T HA 0.116 4.620 4.350 0.081 -0.106 0.295 537 T C 0.131 174.877 174.700 0.077 0.000 0.987 537 T CA 1.453 63.591 62.100 0.064 0.000 1.109 537 T CB 0.623 69.511 68.868 0.033 0.000 0.932 537 T HN 0.573 8.835 8.240 0.038 0.000 0.518 538 M N 5.770 125.427 119.600 0.096 0.000 2.657 538 M HA 0.557 5.415 4.480 0.087 -0.325 0.262 538 M C 0.492 176.845 176.300 0.089 0.000 1.213 538 M CA 1.758 57.115 55.300 0.096 0.000 1.182 538 M CB 2.494 35.163 32.600 0.115 0.000 1.303 538 M HN 1.079 9.315 8.290 0.106 0.118 0.501 539 S N -4.426 111.332 115.700 0.096 0.000 2.543 539 S HA 0.161 4.681 4.470 0.083 0.000 0.274 539 S C -2.511 172.137 174.600 0.080 0.000 1.149 539 S CA -0.299 57.961 58.200 0.100 0.000 0.866 539 S CB 1.435 64.725 63.200 0.151 0.000 1.111 539 S HN -0.709 7.660 8.310 0.097 0.000 0.457 540 S N 2.169 117.910 115.700 0.070 0.000 2.548 540 S HA 1.040 5.716 4.470 0.005 -0.203 0.276 540 S C -1.975 172.634 174.600 0.015 0.000 1.129 540 S CA -0.816 57.412 58.200 0.048 0.000 0.931 540 S CB 3.900 67.169 63.200 0.115 0.000 1.068 540 S HN 0.113 8.467 8.310 0.074 0.000 0.480 541 A N 1.876 124.653 122.820 -0.072 0.000 2.594 541 A HA 0.388 4.691 4.320 -0.028 0.000 0.295 541 A C -2.587 174.928 177.584 -0.115 0.000 1.071 541 A CA -0.367 51.635 52.037 -0.058 0.000 0.685 541 A CB 3.518 22.548 19.000 0.050 0.000 1.285 541 A HN 0.473 8.530 8.150 -0.156 0.000 0.405 542 V N 2.864 122.741 119.914 -0.061 0.000 2.427 542 V HA 0.092 4.268 4.120 -0.075 -0.101 0.268 542 V C -0.639 175.541 176.094 0.143 0.000 1.046 542 V CA 0.714 63.012 62.300 -0.003 0.000 0.970 542 V CB -0.224 31.615 31.823 0.027 0.000 1.001 542 V HN 0.288 8.437 8.190 -0.068 0.000 0.476 543 V N 1.077 121.039 119.914 0.079 0.000 3.181 543 V HA 0.756 5.302 4.120 0.566 -0.086 0.308 543 V C -2.796 173.254 176.094 -0.073 0.000 1.214 543 V CA -3.354 59.067 62.300 0.203 0.000 1.053 543 V CB 4.042 35.919 31.823 0.091 0.000 1.069 543 V HN 0.063 8.197 8.190 -0.094 0.000 0.441 544 Q N 0.020 119.757 119.800 -0.106 0.000 2.337 544 Q HA 0.329 4.395 4.340 -0.457 0.000 0.266 544 Q C -2.571 173.222 176.000 -0.346 0.000 1.023 544 Q CA -1.737 53.833 55.803 -0.389 0.000 0.829 544 Q CB 4.510 32.886 28.738 -0.604 0.000 1.306 544 Q HN 0.915 9.154 8.270 0.144 0.118 0.449 545 L N 5.883 126.835 121.223 -0.452 0.000 2.282 545 L HA 0.554 4.786 4.340 -0.391 -0.126 0.288 545 L C -2.244 174.405 176.870 -0.368 0.000 1.033 545 L CA -1.281 53.284 54.840 -0.459 0.000 0.807 545 L CB 1.895 43.530 42.059 -0.707 0.000 1.209 545 L HN 0.827 8.665 8.230 -0.470 0.110 0.423 546 Y N 5.408 125.600 120.300 -0.180 0.000 2.446 546 Y HA 0.656 5.436 4.550 0.067 -0.189 0.338 546 Y C -1.230 174.789 175.900 0.198 0.000 1.055 546 Y CA -1.881 56.223 58.100 0.008 0.000 1.101 546 Y CB 3.920 42.316 38.460 -0.108 0.000 1.221 546 Y HN 0.720 8.965 8.280 -0.060 0.000 0.460 547 A N 0.238 123.410 122.820 0.585 0.000 2.414 547 A HA 0.622 5.329 4.320 0.645 0.000 0.306 547 A C -2.684 175.262 177.584 0.603 0.000 1.054 547 A CA -1.732 50.653 52.037 0.579 0.000 0.724 547 A CB 3.831 23.075 19.000 0.406 0.000 1.267 547 A HN 0.692 9.188 8.150 0.577 0.000 0.418 548 A N 2.655 125.737 122.820 0.436 0.000 2.301 548 A HA 0.949 5.575 4.320 0.038 -0.284 0.298 548 A C -0.604 177.007 177.584 0.046 0.000 1.185 548 A CA -2.043 50.013 52.037 0.032 0.000 0.830 548 A CB 1.452 20.171 19.000 -0.468 0.000 1.112 548 A HN 0.734 9.163 8.150 0.465 0.000 0.508 549 D N 4.285 124.693 120.400 0.015 0.000 2.344 549 D HA 0.088 4.760 4.640 0.054 0.000 0.244 549 D C 1.627 177.913 176.300 -0.024 0.000 1.134 549 D CA -0.308 53.705 54.000 0.022 0.000 0.930 549 D CB 2.599 43.418 40.800 0.032 0.000 1.175 549 D HN 0.440 8.695 8.370 -0.000 0.115 0.437 550 R N 2.125 122.625 120.500 0.001 0.000 2.363 550 R HA -0.508 3.842 4.340 0.017 0.000 0.189 550 R C 0.757 177.042 176.300 -0.025 0.000 1.046 550 R CA 3.536 59.635 56.100 -0.001 0.000 0.394 550 R CB -0.239 30.062 30.300 0.002 0.000 0.716 550 R HN 0.468 8.749 8.270 0.018 0.000 0.256 551 N N -4.382 114.290 118.700 -0.046 0.000 2.273 551 N HA 0.089 4.799 4.740 -0.051 0.000 0.192 551 N C -1.157 174.279 175.510 -0.124 0.000 1.132 551 N CA 0.907 53.919 53.050 -0.063 0.000 0.887 551 N CB 2.222 40.686 38.487 -0.038 0.000 1.048 551 N HN 0.203 8.558 8.380 -0.042 0.000 0.490 552 C N -3.912 115.299 119.300 -0.149 0.000 3.724 552 C HA 0.330 4.626 4.460 -0.274 0.000 0.325 552 C C -1.696 173.162 174.990 -0.220 0.000 2.763 552 C CA -1.348 57.550 59.018 -0.200 0.000 1.574 552 C CB 0.197 27.867 27.740 -0.116 0.000 3.199 552 C HN -0.499 7.661 8.230 -0.116 0.000 0.384 553 M N 2.169 121.625 119.600 -0.240 0.000 2.213 553 M HA 0.349 4.752 4.480 -0.128 0.000 0.286 553 M C -2.646 173.597 176.300 -0.094 0.000 1.008 553 M CA -0.308 54.912 55.300 -0.134 0.000 0.937 553 M CB 3.390 35.982 32.600 -0.014 0.000 1.600 553 M HN -0.757 7.384 8.290 -0.247 0.000 0.450 554 W N 6.472 127.827 121.300 0.092 0.000 2.335 554 W HA 0.163 5.087 4.660 0.204 -0.141 0.306 554 W C -0.699 175.995 176.519 0.291 0.000 1.216 554 W CA -0.851 56.593 57.345 0.166 0.000 1.237 554 W CB 1.076 30.495 29.460 -0.068 0.000 1.243 554 W HN 0.388 8.626 8.180 0.097 0.000 0.493 555 S N 4.036 120.105 115.700 0.614 0.000 2.513 555 S HA 0.308 4.989 4.470 0.353 0.000 0.299 555 S C -1.040 173.735 174.600 0.293 0.000 1.087 555 S CA -1.690 56.743 58.200 0.388 0.000 1.012 555 S CB 2.580 65.925 63.200 0.241 0.000 1.044 555 S HN 0.793 9.503 8.310 0.667 0.000 0.485 556 K N 4.981 125.437 120.400 0.094 0.000 2.349 556 K HA 0.007 4.276 4.320 -0.330 -0.147 0.288 556 K C 0.339 176.908 176.600 -0.053 0.000 1.058 556 K CA -0.022 56.188 56.287 -0.127 0.000 0.953 556 K CB -0.793 31.611 32.500 -0.161 0.000 0.997 556 K HN 0.519 8.843 8.250 0.123 0.000 0.477 557 K N 2.829 123.183 120.400 -0.077 0.000 2.387 557 K HA 0.118 4.441 4.320 0.006 0.000 0.197 557 K C -0.665 175.887 176.600 -0.080 0.000 1.127 557 K CA 0.956 57.230 56.287 -0.022 0.000 0.950 557 K CB 1.532 34.078 32.500 0.076 0.000 1.017 557 K HN 0.233 8.395 8.250 -0.146 0.000 0.519 558 C N -2.966 116.222 119.300 -0.185 0.000 3.239 558 C HA 0.220 4.588 4.460 -0.154 0.000 0.329 558 C C -2.313 172.491 174.990 -0.310 0.000 1.252 558 C CA -0.805 58.087 59.018 -0.209 0.000 1.323 558 C CB 3.337 30.963 27.740 -0.191 0.000 1.663 558 C HN -0.669 7.412 8.230 -0.248 0.000 0.487 559 S N 2.780 118.305 115.700 -0.292 0.000 2.536 559 S HA 0.301 4.507 4.470 -0.440 0.000 0.287 559 S C -1.068 173.349 174.600 -0.306 0.000 1.101 559 S CA -1.567 56.410 58.200 -0.371 0.000 0.950 559 S CB 1.700 64.658 63.200 -0.403 0.000 1.056 559 S HN 0.244 8.418 8.310 -0.226 0.000 0.481 560 G N 5.377 113.981 108.800 -0.327 0.000 2.601 560 G HA2 0.260 4.127 3.960 -0.187 0.000 0.080 560 G HA3 0.260 4.296 3.960 -0.292 -0.252 0.080 560 G C -3.150 171.555 174.900 -0.325 0.000 1.046 560 G CA 1.026 45.960 45.100 -0.277 0.000 1.143 560 G HN 0.559 8.628 8.290 -0.368 0.000 0.507 561 V N 0.696 120.248 119.914 -0.603 0.000 2.823 561 V HA 0.452 4.427 4.120 -0.418 -0.106 0.312 561 V C -2.350 172.928 176.094 -1.360 0.000 1.072 561 V CA -1.320 60.534 62.300 -0.744 0.000 0.937 561 V CB 4.353 35.911 31.823 -0.441 0.000 1.013 561 V HN 0.558 8.291 8.190 -0.761 0.000 0.430 562 A N 2.807 125.153 122.820 -0.791 0.000 2.340 562 A HA 0.985 5.056 4.320 -0.642 -0.137 0.331 562 A C -1.707 175.783 177.584 -0.156 0.000 1.140 562 A CA -2.463 49.222 52.037 -0.586 0.000 0.801 562 A CB 3.441 22.085 19.000 -0.593 0.000 1.234 562 A HN 1.187 8.918 8.150 -0.512 0.111 0.469 563 C N -0.656 118.732 119.300 0.148 0.000 2.482 563 C HA 1.015 5.737 4.460 0.106 -0.198 0.317 563 C C -1.903 173.149 174.990 0.104 0.000 1.197 563 C CA -3.496 55.644 59.018 0.203 0.000 1.432 563 C CB 3.244 31.182 27.740 0.330 0.000 2.062 563 C HN 0.966 9.284 8.230 0.146 0.000 0.471 564 L N 4.987 126.256 121.223 0.077 0.000 2.275 564 L HA 0.461 4.874 4.340 0.123 0.000 0.288 564 L C -2.221 174.737 176.870 0.147 0.000 1.046 564 L CA -1.010 53.899 54.840 0.116 0.000 0.805 564 L CB 2.085 44.222 42.059 0.130 0.000 1.193 564 L HN 0.877 9.146 8.230 0.064 0.000 0.426 565 V N 6.804 126.834 119.914 0.193 0.000 2.735 565 V HA 0.545 4.900 4.120 0.158 -0.141 0.310 565 V C -2.004 174.262 176.094 0.286 0.000 1.061 565 V CA -2.101 60.320 62.300 0.202 0.000 0.913 565 V CB 3.575 35.502 31.823 0.173 0.000 1.005 565 V HN 1.216 9.539 8.190 0.221 0.000 0.428 566 K N 5.844 126.398 120.400 0.257 0.000 2.316 566 K HA 0.269 4.827 4.320 0.397 0.000 0.267 566 K C -2.130 174.575 176.600 0.175 0.000 1.025 566 K CA -1.247 55.214 56.287 0.289 0.000 0.896 566 K CB 1.795 34.471 32.500 0.293 0.000 1.124 566 K HN 1.084 9.342 8.250 0.193 0.108 0.451 567 D N 8.587 129.095 120.400 0.180 0.000 2.456 567 D HA 0.207 4.910 4.640 0.105 0.000 0.219 567 D C -1.028 175.297 176.300 0.042 0.000 1.126 567 D CA -0.898 53.192 54.000 0.150 0.000 0.890 567 D CB 1.376 42.367 40.800 0.319 0.000 1.025 567 D HN 0.063 8.547 8.370 0.189 0.000 0.511 568 N N 7.588 126.302 118.700 0.023 0.000 2.244 568 N HA -0.051 4.643 4.740 -0.077 0.000 0.183 568 N C -0.594 174.911 175.510 -0.007 0.000 1.016 568 N CA 2.610 55.653 53.050 -0.012 0.000 0.866 568 N CB -1.206 37.302 38.487 0.034 0.000 0.980 568 N HN -0.333 8.075 8.380 0.047 0.000 0.430 569 P HA -0.200 4.242 4.420 0.036 0.000 0.216 569 P C 0.305 177.611 177.300 0.010 0.000 1.153 569 P CA 1.732 64.846 63.100 0.024 0.000 0.858 569 P CB 0.024 31.738 31.700 0.022 0.000 0.789 570 Q N -4.348 115.466 119.800 0.023 0.000 2.424 570 Q HA -0.029 4.315 4.340 0.008 0.000 0.204 570 Q C 0.089 176.045 176.000 -0.073 0.000 0.933 570 Q CA -0.613 55.200 55.803 0.017 0.000 0.929 570 Q CB 0.561 29.376 28.738 0.128 0.000 1.037 570 Q HN 0.132 8.817 8.270 0.054 -0.383 0.511 571 R N -4.246 116.180 120.500 -0.123 0.000 3.878 571 R HA -0.423 3.822 4.340 -0.251 -0.056 0.330 571 R C -1.585 174.487 176.300 -0.380 0.000 1.186 571 R CA 1.040 56.987 56.100 -0.254 0.000 0.885 571 R CB -1.796 28.325 30.300 -0.298 0.000 1.377 571 R HN -0.227 7.804 8.270 -0.072 0.197 0.523 572 S N -5.335 110.148 115.700 -0.362 0.000 2.823 572 S HA 0.364 4.404 4.470 -0.716 0.000 0.316 572 S C -1.913 172.313 174.600 -0.623 0.000 1.116 572 S CA -2.168 55.703 58.200 -0.548 0.000 0.911 572 S CB 3.157 66.120 63.200 -0.395 0.000 1.276 572 S HN -0.468 7.682 8.310 -0.197 0.042 0.565 573 Y N -4.279 115.890 120.300 -0.217 0.000 2.536 573 Y HA 0.408 5.083 4.550 0.054 -0.092 0.347 573 Y C -0.833 174.878 175.900 -0.314 0.000 1.000 573 Y CA -1.069 56.969 58.100 -0.103 0.000 1.051 573 Y CB 3.898 42.341 38.460 -0.028 0.000 1.259 573 Y HN 0.053 8.119 8.280 -0.355 0.000 0.468 574 F N -1.295 118.750 119.950 0.159 0.000 2.540 574 F HA 0.484 5.174 4.527 0.050 -0.134 0.317 574 F C -1.829 174.023 175.800 0.087 0.000 1.104 574 F CA -1.269 56.777 58.000 0.077 0.000 0.913 574 F CB 4.193 43.211 39.000 0.030 0.000 1.170 574 F HN 1.123 9.553 8.300 0.417 0.120 0.450 575 L N 3.329 124.683 121.223 0.217 0.000 2.287 575 L HA 0.656 5.227 4.340 0.166 -0.132 0.287 575 L C -1.835 175.202 176.870 0.278 0.000 1.022 575 L CA -1.238 53.708 54.840 0.177 0.000 0.814 575 L CB 2.657 44.743 42.059 0.045 0.000 1.217 575 L HN 1.125 9.446 8.230 0.151 0.000 0.420 576 R N 6.006 126.674 120.500 0.280 0.000 2.561 576 R HA 0.691 5.491 4.340 0.462 -0.183 0.297 576 R C -1.730 174.760 176.300 0.316 0.000 0.969 576 R CA -1.853 54.462 56.100 0.358 0.000 0.879 576 R CB 3.900 34.361 30.300 0.270 0.000 1.178 576 R HN 0.911 9.307 8.270 0.210 0.000 0.445 577 I N 3.078 123.837 120.570 0.316 0.000 2.362 577 I HA 0.353 4.448 4.170 -0.319 -0.117 0.289 577 I C -1.680 174.472 176.117 0.059 0.000 0.994 577 I CA -2.178 59.073 61.300 -0.082 0.000 1.158 577 I CB 0.895 38.612 38.000 -0.472 0.000 1.315 577 I HN 0.318 8.875 8.210 0.580 0.000 0.451 578 F N 4.353 124.270 119.950 -0.055 0.000 2.467 578 F HA 0.539 5.059 4.527 -0.012 0.000 0.336 578 F C -2.088 173.674 175.800 -0.063 0.000 1.123 578 F CA -3.054 54.924 58.000 -0.037 0.000 0.964 578 F CB 2.125 41.110 39.000 -0.024 0.000 1.136 578 F HN 0.837 8.538 8.300 -0.999 0.000 0.447 579 D N 4.113 124.533 120.400 0.032 0.000 2.455 579 D HA -0.007 4.807 4.640 -0.127 -0.250 0.241 579 D C 0.681 176.981 176.300 -0.000 0.000 1.138 579 D CA 0.693 54.669 54.000 -0.041 0.000 0.877 579 D CB 1.894 42.684 40.800 -0.017 0.000 1.187 579 D HN 0.440 8.869 8.370 0.098 0.000 0.451 580 I N 4.995 125.533 120.570 -0.053 0.000 2.439 580 I HA -0.249 3.943 4.170 0.036 0.000 0.251 580 I C -0.128 175.991 176.117 0.004 0.000 1.139 580 I CA 0.757 62.050 61.300 -0.011 0.000 1.438 580 I CB 0.447 38.426 38.000 -0.034 0.000 1.085 580 I HN 0.190 8.335 8.210 -0.108 0.000 0.427 581 K N -1.336 119.055 120.400 -0.016 0.000 2.044 581 K HA -0.186 4.127 4.320 -0.010 0.000 0.204 581 K C 1.220 177.822 176.600 0.003 0.000 1.049 581 K CA 2.118 58.398 56.287 -0.012 0.000 0.945 581 K CB 0.117 32.601 32.500 -0.027 0.000 0.724 581 K HN -0.379 8.073 8.250 -0.036 -0.223 0.440 582 D N -3.569 116.836 120.400 0.009 0.000 2.197 582 D HA 0.015 4.661 4.640 0.010 0.000 0.212 582 D C 1.412 177.733 176.300 0.034 0.000 0.963 582 D CA 1.268 55.279 54.000 0.017 0.000 0.864 582 D CB 1.125 41.934 40.800 0.015 0.000 1.009 582 D HN 0.045 8.852 8.370 0.002 -0.436 0.479 583 G N -0.275 108.564 108.800 0.065 0.000 2.159 583 G HA2 -0.379 3.774 3.960 0.181 0.000 0.256 583 G HA3 -0.379 3.618 3.960 0.062 0.000 0.256 583 G C 0.261 175.202 174.900 0.068 0.000 0.977 583 G CA 0.640 45.797 45.100 0.095 0.000 0.652 583 G HN -0.100 8.128 8.290 0.067 0.102 0.531 584 K N -2.071 118.366 120.400 0.060 0.000 2.097 584 K HA -0.221 4.111 4.320 0.020 0.000 0.206 584 K C 0.062 176.697 176.600 0.059 0.000 1.049 584 K CA 0.497 56.809 56.287 0.042 0.000 0.933 584 K CB -0.153 32.368 32.500 0.035 0.000 0.717 584 K HN -0.150 8.064 8.250 0.058 0.071 0.442 585 L N -1.293 120.002 121.223 0.121 0.000 2.975 585 L HA -0.286 4.368 4.340 0.236 -0.172 0.628 585 L C -0.653 176.291 176.870 0.122 0.000 1.006 585 L CA 0.562 55.501 54.840 0.166 0.000 1.321 585 L CB -0.215 41.920 42.059 0.127 0.000 1.705 585 L HN -0.628 7.658 8.230 0.140 0.028 0.822 586 L N -1.323 119.994 121.223 0.156 0.000 3.184 586 L HA 0.430 4.821 4.340 0.086 0.000 0.283 586 L C -1.420 175.576 176.870 0.210 0.000 1.218 586 L CA -0.875 54.045 54.840 0.134 0.000 1.028 586 L CB 0.864 42.986 42.059 0.106 0.000 1.400 586 L HN -0.204 8.139 8.230 0.189 0.000 0.591 587 W N 0.832 122.139 121.300 0.012 0.000 3.042 587 W HA 0.267 4.931 4.660 0.007 0.000 0.337 587 W C -2.672 173.856 176.519 0.014 0.000 1.086 587 W CA 0.322 57.670 57.345 0.005 0.000 1.236 587 W CB 2.850 32.300 29.460 -0.017 0.000 1.381 587 W HN -0.773 7.548 8.180 0.321 0.051 0.472 588 E N 6.230 126.248 120.200 -0.303 0.000 2.343 588 E HA 0.768 5.328 4.350 0.040 -0.187 0.270 588 E C -1.916 174.254 176.600 -0.717 0.000 0.895 588 E CA -1.658 54.590 56.400 -0.254 0.000 0.767 588 E CB 4.049 33.720 29.700 -0.049 0.000 1.248 588 E HN 0.183 8.221 8.360 -0.537 0.000 0.440 589 Q N 1.449 120.985 119.800 -0.439 0.000 2.263 589 Q HA 0.301 4.405 4.340 -0.393 0.000 0.266 589 Q C -2.061 173.854 176.000 -0.141 0.000 1.002 589 Q CA -1.560 54.016 55.803 -0.378 0.000 0.790 589 Q CB 4.286 32.765 28.738 -0.432 0.000 1.272 589 Q HN 0.620 8.808 8.270 -0.137 0.000 0.435 590 E N 8.307 128.412 120.200 -0.158 0.000 2.200 590 E HA 0.071 4.222 4.350 -0.521 -0.114 0.283 590 E C -1.001 175.415 176.600 -0.306 0.000 1.015 590 E CA -0.441 55.767 56.400 -0.319 0.000 0.819 590 E CB 0.848 30.350 29.700 -0.330 0.000 1.081 590 E HN 0.303 8.583 8.360 -0.133 0.000 0.397 591 L N 5.709 126.744 121.223 -0.313 0.000 2.453 591 L HA 0.092 4.308 4.340 -0.382 -0.105 0.261 591 L C 0.177 176.840 176.870 -0.346 0.000 1.179 591 L CA -0.392 54.290 54.840 -0.263 0.000 0.813 591 L CB 0.339 42.415 42.059 0.028 0.000 1.110 591 L HN 0.073 8.088 8.230 -0.358 0.000 0.466 592 Y N -1.918 118.328 120.300 -0.090 0.000 2.436 592 Y HA 0.059 4.578 4.550 -0.208 -0.094 0.336 592 Y C 0.875 176.803 175.900 0.048 0.000 1.318 592 Y CA -0.235 57.797 58.100 -0.114 0.000 1.493 592 Y CB 2.105 40.477 38.460 -0.146 0.000 1.547 592 Y HN -0.032 8.220 8.280 -0.048 0.000 0.549 593 N N -1.951 116.880 118.700 0.217 0.000 2.236 593 N HA -0.069 4.807 4.740 0.227 0.000 0.196 593 N C -0.087 175.515 175.510 0.155 0.000 1.114 593 N CA 0.066 53.222 53.050 0.177 0.000 0.859 593 N CB 1.120 39.674 38.487 0.111 0.000 0.982 593 N HN 0.013 8.518 8.380 0.209 0.000 0.493 594 N N -1.620 117.173 118.700 0.155 0.000 2.703 594 N HA 0.255 5.049 4.740 0.090 0.000 0.283 594 N C -2.627 172.945 175.510 0.104 0.000 1.851 594 N CA -0.150 52.955 53.050 0.092 0.000 0.826 594 N CB 1.216 39.716 38.487 0.023 0.000 1.239 594 N HN 0.083 8.532 8.380 0.192 0.047 0.495 595 F N 2.888 122.846 119.950 0.013 0.000 2.415 595 F HA 0.225 4.697 4.527 -0.092 0.000 0.348 595 F C -2.011 173.774 175.800 -0.026 0.000 1.119 595 F CA -0.381 57.604 58.000 -0.026 0.000 1.069 595 F CB 1.784 40.803 39.000 0.031 0.000 1.124 595 F HN 0.001 8.470 8.300 0.282 0.000 0.472 596 V N 7.881 127.317 119.914 -0.797 0.000 2.483 596 V HA -0.005 3.915 4.120 -0.334 0.000 0.295 596 V C -1.696 173.753 176.094 -1.074 0.000 1.035 596 V CA -1.686 60.240 62.300 -0.622 0.000 0.896 596 V CB 2.006 33.611 31.823 -0.364 0.000 0.986 596 V HN 0.046 7.706 8.190 -0.883 0.000 0.447 597 Y N 5.009 124.944 120.300 -0.609 0.000 2.299 597 Y HA -0.089 4.074 4.550 -0.645 0.000 0.326 597 Y C -1.022 174.725 175.900 -0.254 0.000 1.164 597 Y CA 0.510 58.377 58.100 -0.388 0.000 1.234 597 Y CB 1.538 39.972 38.460 -0.042 0.000 1.219 597 Y HN 0.032 8.230 8.280 -0.136 0.000 0.497 598 N N 6.787 125.406 118.700 -0.134 0.000 2.444 598 N HA 0.250 4.996 4.740 0.009 0.000 0.262 598 N C -1.859 173.762 175.510 0.185 0.000 0.974 598 N CA -1.042 52.016 53.050 0.013 0.000 0.933 598 N CB 1.346 39.821 38.487 -0.020 0.000 1.137 598 N HN -0.123 7.959 8.380 -0.497 0.000 0.498 599 S N 3.677 119.466 115.700 0.148 0.000 2.718 599 S HA 0.598 5.182 4.470 0.190 0.000 0.294 599 S C -1.387 173.301 174.600 0.147 0.000 1.157 599 S CA -2.959 55.312 58.200 0.118 0.000 1.121 599 S CB 0.347 63.489 63.200 -0.098 0.000 1.015 599 S HN 0.373 8.739 8.310 0.094 0.000 0.479 600 P HA -0.055 4.458 4.420 0.156 0.000 0.215 600 P C -0.981 176.428 177.300 0.182 0.000 1.157 600 P CA 0.514 63.742 63.100 0.213 0.000 0.859 600 P CB 0.541 32.428 31.700 0.312 0.000 0.786 601 R N -2.333 118.323 120.500 0.260 0.000 2.168 601 R HA -0.394 4.449 4.340 0.320 -0.311 0.364 601 R C -1.201 175.151 176.300 0.087 0.000 1.103 601 R CA 0.188 56.410 56.100 0.204 0.000 0.832 601 R CB -1.947 28.428 30.300 0.126 0.000 2.561 601 R HN -0.321 8.175 8.270 0.377 0.000 0.484 602 G N 3.019 111.864 108.800 0.075 0.000 5.515 602 G HA2 0.077 3.937 3.960 -0.167 0.000 0.198 602 G HA3 0.077 4.087 3.960 0.083 0.000 0.198 602 G C -2.093 172.868 174.900 0.103 0.000 0.858 602 G CA 0.787 45.887 45.100 0.001 0.000 0.634 602 G HN 0.041 8.653 8.290 0.163 -0.225 0.290 603 Y N -5.313 115.032 120.300 0.075 0.000 4.569 603 Y HA -0.528 4.073 4.550 0.045 -0.024 0.237 603 Y C -2.336 173.169 175.900 -0.658 0.000 1.090 603 Y CA 1.552 59.560 58.100 -0.154 0.000 2.052 603 Y CB -2.678 35.736 38.460 -0.076 0.000 1.621 603 Y HN -0.025 8.406 8.280 -0.160 -0.247 0.682 604 F N -0.222 119.467 119.950 -0.435 0.000 2.588 604 F HA 0.750 5.060 4.527 -0.667 -0.184 0.318 604 F C -2.358 173.529 175.800 0.144 0.000 1.155 604 F CA -0.861 56.928 58.000 -0.352 0.000 0.967 604 F CB 3.770 42.666 39.000 -0.174 0.000 1.236 604 F HN -0.485 8.150 8.300 0.091 -0.281 0.455 605 H N 6.339 125.236 119.070 -0.288 0.000 2.622 605 H HA 0.480 5.167 4.556 0.219 0.000 0.363 605 H C -0.848 174.339 175.328 -0.236 0.000 1.151 605 H CA -1.971 54.124 56.048 0.078 0.000 1.184 605 H CB 4.811 34.915 29.762 0.570 0.000 1.643 605 H HN 1.065 8.922 8.280 -0.524 0.108 0.531 606 T N -0.814 113.825 114.554 0.142 0.000 2.823 606 T HA 0.387 4.744 4.350 0.010 0.000 0.279 606 T C -1.982 172.828 174.700 0.184 0.000 0.998 606 T CA -1.232 60.951 62.100 0.138 0.000 0.994 606 T CB 1.752 70.790 68.868 0.282 0.000 0.960 606 T HN 0.494 8.880 8.240 0.243 0.000 0.448 607 F N 3.817 123.832 119.950 0.109 0.000 2.577 607 F HA 0.457 5.050 4.527 0.111 0.000 0.318 607 F C -2.586 173.363 175.800 0.248 0.000 1.065 607 F CA -1.693 56.392 58.000 0.143 0.000 0.929 607 F CB 4.832 43.902 39.000 0.116 0.000 1.237 607 F HN 0.875 9.316 8.300 0.407 0.103 0.468 608 A N 3.241 126.066 122.820 0.008 0.000 2.292 608 A HA 0.818 5.401 4.320 0.128 -0.186 0.319 608 A C -1.499 176.133 177.584 0.080 0.000 1.206 608 A CA -1.514 50.568 52.037 0.074 0.000 0.835 608 A CB 2.445 21.533 19.000 0.148 0.000 1.164 608 A HN 0.234 8.047 8.150 -0.563 0.000 0.505 609 G N 1.377 110.135 108.800 -0.071 0.000 2.971 609 G HA2 0.403 4.519 3.960 0.259 0.000 0.235 609 G HA3 0.403 4.442 3.960 0.087 -0.026 0.235 609 G C -0.266 174.511 174.900 -0.205 0.000 1.351 609 G CA -1.568 43.554 45.100 0.037 0.000 1.039 609 G HN -0.014 8.147 8.290 -0.215 0.000 0.563 610 D N -0.883 119.532 120.400 0.026 0.000 2.108 610 D HA -0.260 4.494 4.640 0.191 0.000 0.190 610 D C 1.145 177.391 176.300 -0.090 0.000 0.995 610 D CA 3.598 57.640 54.000 0.069 0.000 0.834 610 D CB 0.337 41.225 40.800 0.146 0.000 0.967 610 D HN 0.152 8.585 8.370 0.104 0.000 0.446 611 T N -3.129 111.389 114.554 -0.061 0.000 3.407 611 T HA 0.088 4.556 4.350 0.197 0.000 0.308 611 T C -1.836 172.901 174.700 0.062 0.000 0.919 611 T CA -0.188 61.955 62.100 0.071 0.000 0.960 611 T CB 1.058 70.017 68.868 0.153 0.000 1.193 611 T HN -0.319 7.912 8.240 -0.015 0.000 0.568 612 C N 1.715 121.001 119.300 -0.023 0.000 2.470 612 C HA 0.296 4.810 4.460 0.091 0.000 0.341 612 C C -1.911 173.130 174.990 0.084 0.000 1.190 612 C CA -1.539 57.517 59.018 0.064 0.000 1.904 612 C CB 2.579 30.375 27.740 0.094 0.000 2.354 612 C HN -0.257 7.910 8.230 -0.106 0.000 0.509 613 Q N 3.817 123.721 119.800 0.173 0.000 2.293 613 Q HA 0.517 5.021 4.340 0.274 0.000 0.261 613 Q C -1.240 175.041 176.000 0.468 0.000 0.960 613 Q CA -1.327 54.649 55.803 0.288 0.000 0.882 613 Q CB 1.753 30.633 28.738 0.237 0.000 1.275 613 Q HN 0.440 8.796 8.270 0.144 0.000 0.445 614 V N -0.284 119.964 119.914 0.557 0.000 3.001 614 V HA 0.685 5.296 4.120 0.683 -0.081 0.314 614 V C -2.583 173.776 176.094 0.442 0.000 1.099 614 V CA -3.116 59.535 62.300 0.586 0.000 0.989 614 V CB 3.930 36.105 31.823 0.585 0.000 1.040 614 V HN 0.659 9.159 8.190 0.516 0.000 0.434 615 A N 0.379 123.281 122.820 0.137 0.000 2.587 615 A HA 0.565 4.889 4.320 -0.104 -0.066 0.293 615 A C -2.494 174.926 177.584 -0.273 0.000 1.087 615 A CA -1.394 50.471 52.037 -0.286 0.000 0.692 615 A CB 4.043 22.349 19.000 -1.157 0.000 1.291 615 A HN 0.915 9.074 8.150 0.188 0.104 0.407 616 L N -1.029 120.016 121.223 -0.297 0.000 2.346 616 L HA 0.767 5.176 4.340 -0.109 -0.135 0.276 616 L C -1.210 175.502 176.870 -0.264 0.000 1.006 616 L CA -1.895 52.895 54.840 -0.084 0.000 0.817 616 L CB 2.319 44.567 42.059 0.315 0.000 1.272 616 L HN 0.577 8.472 8.230 -0.367 0.115 0.421 617 N N 3.031 121.690 118.700 -0.069 0.000 2.258 617 N HA 0.781 5.359 4.740 -0.561 -0.175 0.299 617 N C -2.006 173.580 175.510 0.127 0.000 1.047 617 N CA -1.124 51.865 53.050 -0.101 0.000 0.814 617 N CB 4.047 42.777 38.487 0.405 0.000 1.413 617 N HN 0.635 9.031 8.380 0.027 0.000 0.478 618 F N -0.260 119.892 119.950 0.337 0.000 2.713 618 F HA 0.339 5.105 4.527 0.399 0.000 0.311 618 F C -2.111 173.683 175.800 -0.011 0.000 1.141 618 F CA -1.691 56.433 58.000 0.206 0.000 0.939 618 F CB 1.251 40.331 39.000 0.133 0.000 1.325 618 F HN 0.351 8.188 8.300 -0.771 0.000 0.453 619 A N -1.464 121.340 122.820 -0.026 0.000 2.132 619 A HA 0.075 4.341 4.320 -0.089 0.000 0.213 619 A C -0.846 176.884 177.584 0.242 0.000 1.154 619 A CA 0.506 52.516 52.037 -0.045 0.000 0.753 619 A CB 1.469 20.324 19.000 -0.241 0.000 0.826 619 A HN 0.541 8.599 8.150 -0.154 0.000 0.469 620 N N -2.193 116.656 118.700 0.248 0.000 2.518 620 N HA 0.147 4.978 4.740 0.152 0.000 0.254 620 N C -0.284 175.246 175.510 0.033 0.000 0.979 620 N CA -1.165 51.954 53.050 0.115 0.000 0.930 620 N CB 0.954 39.401 38.487 -0.065 0.000 1.152 620 N HN -0.333 8.172 8.380 0.278 0.042 0.505 621 E N 4.067 124.326 120.200 0.100 0.000 2.204 621 E HA -0.368 3.914 4.350 -0.114 0.000 0.194 621 E C 0.803 177.303 176.600 -0.167 0.000 0.989 621 E CA 3.424 59.807 56.400 -0.029 0.000 0.824 621 E CB 0.005 29.718 29.700 0.021 0.000 0.756 621 E HN 0.375 8.831 8.360 0.160 0.000 0.477 622 E N 0.338 120.468 120.200 -0.117 0.000 2.031 622 E HA -0.290 3.995 4.350 -0.109 0.000 0.193 622 E C 2.140 178.640 176.600 -0.167 0.000 0.994 622 E CA 3.436 59.765 56.400 -0.118 0.000 0.800 622 E CB -0.945 28.711 29.700 -0.073 0.000 0.752 622 E HN 0.264 8.553 8.360 -0.066 0.031 0.447 623 E N -1.909 118.186 120.200 -0.175 0.000 2.204 623 E HA -0.277 4.014 4.350 -0.099 0.000 0.194 623 E C 2.080 178.524 176.600 -0.260 0.000 0.989 623 E CA 2.804 59.115 56.400 -0.149 0.000 0.824 623 E CB -0.938 28.703 29.700 -0.098 0.000 0.756 623 E HN 0.363 8.631 8.360 -0.154 0.000 0.477 624 A N 0.190 122.675 122.820 -0.558 0.000 1.873 624 A HA -0.358 3.054 4.320 -1.512 0.000 0.215 624 A C 1.769 178.800 177.584 -0.923 0.000 1.186 624 A CA 3.288 54.656 52.037 -1.115 0.000 0.616 624 A CB -0.645 17.318 19.000 -1.729 0.000 0.823 624 A HN -0.492 7.223 8.150 -0.499 0.135 0.442 625 K N -2.147 117.976 120.400 -0.461 0.000 2.103 625 K HA -0.435 3.655 4.320 -0.384 0.000 0.207 625 K C 2.499 178.880 176.600 -0.365 0.000 1.048 625 K CA 3.533 59.607 56.287 -0.355 0.000 0.930 625 K CB -0.325 32.050 32.500 -0.208 0.000 0.716 625 K HN 0.330 8.247 8.250 -0.369 0.112 0.444 626 K N -1.161 119.060 120.400 -0.298 0.000 2.002 626 K HA -0.306 3.937 4.320 -0.127 0.000 0.209 626 K C 2.649 179.185 176.600 -0.107 0.000 1.048 626 K CA 3.161 59.355 56.287 -0.154 0.000 0.930 626 K CB -0.141 32.318 32.500 -0.068 0.000 0.714 626 K HN -0.650 7.287 8.250 -0.307 0.129 0.438 627 F N -3.203 116.700 119.950 -0.079 0.000 2.259 627 F HA -0.197 4.322 4.527 -0.014 0.000 0.298 627 F C 1.466 177.245 175.800 -0.036 0.000 1.088 627 F CA 1.714 59.696 58.000 -0.031 0.000 1.358 627 F CB -0.831 38.167 39.000 -0.003 0.000 1.040 627 F HN -0.660 7.493 8.300 -0.245 0.000 0.505 628 R N 1.089 121.237 120.500 -0.586 0.000 2.092 628 R HA -0.398 3.600 4.340 -0.569 0.000 0.231 628 R C 1.698 177.733 176.300 -0.442 0.000 1.119 628 R CA 2.875 58.504 56.100 -0.784 0.000 0.970 628 R CB -0.616 28.870 30.300 -1.356 0.000 0.864 628 R HN 0.257 7.879 8.270 -1.080 0.000 0.440 629 K N -0.961 119.256 120.400 -0.305 0.000 2.044 629 K HA -0.162 4.059 4.320 -0.164 0.000 0.204 629 K C 1.819 178.382 176.600 -0.061 0.000 1.049 629 K CA 2.799 58.986 56.287 -0.167 0.000 0.945 629 K CB 0.172 32.582 32.500 -0.149 0.000 0.724 629 K HN 0.111 8.042 8.250 -0.335 0.118 0.440 630 A N -0.191 122.610 122.820 -0.033 0.000 1.892 630 A HA -0.262 4.060 4.320 0.004 0.000 0.218 630 A C 2.052 179.654 177.584 0.029 0.000 1.188 630 A CA 3.148 55.194 52.037 0.015 0.000 0.631 630 A CB -0.963 18.065 19.000 0.048 0.000 0.822 630 A HN -0.024 8.090 8.150 -0.060 0.000 0.447 631 V N -2.302 117.667 119.914 0.091 0.000 2.261 631 V HA -0.496 3.611 4.120 -0.021 0.000 0.246 631 V C 1.589 177.743 176.094 0.100 0.000 1.047 631 V CA 3.777 66.141 62.300 0.105 0.000 1.015 631 V CB 0.228 32.236 31.823 0.308 0.000 0.642 631 V HN 0.322 8.477 8.190 0.122 0.108 0.446 632 T N 0.861 115.529 114.554 0.190 0.000 2.904 632 T HA -0.223 4.274 4.350 0.245 0.000 0.267 632 T C 1.739 176.475 174.700 0.061 0.000 1.059 632 T CA 4.448 66.654 62.100 0.177 0.000 1.137 632 T CB -0.443 68.543 68.868 0.195 0.000 0.879 632 T HN -0.710 7.645 8.240 0.191 0.000 0.467 633 D N 1.900 122.315 120.400 0.024 0.000 2.120 633 D HA -0.135 4.511 4.640 0.009 0.000 0.202 633 D C 2.041 178.347 176.300 0.009 0.000 0.972 633 D CA 3.249 57.254 54.000 0.008 0.000 0.837 633 D CB 0.429 41.227 40.800 -0.004 0.000 0.989 633 D HN 0.253 8.531 8.370 0.022 0.105 0.469 634 L N 0.090 121.308 121.223 -0.008 0.000 2.083 634 L HA -0.247 4.110 4.340 0.028 0.000 0.209 634 L C 1.246 178.109 176.870 -0.013 0.000 1.083 634 L CA 2.993 57.829 54.840 -0.007 0.000 0.752 634 L CB -0.660 41.380 42.059 -0.032 0.000 0.899 634 L HN -0.041 8.075 8.230 -0.013 0.106 0.433 635 L N -2.060 119.111 121.223 -0.085 0.000 2.079 635 L HA -0.190 4.142 4.340 -0.014 0.000 0.210 635 L C 2.042 178.955 176.870 0.072 0.000 1.081 635 L CA 2.452 57.273 54.840 -0.032 0.000 0.752 635 L CB -0.614 41.422 42.059 -0.038 0.000 0.896 635 L HN -0.659 7.499 8.230 -0.106 0.008 0.433 636 G N -4.279 104.551 108.800 0.050 0.000 2.430 636 G HA2 -0.174 3.821 3.960 0.059 0.000 0.216 636 G HA3 -0.174 3.808 3.960 0.037 0.000 0.216 636 G C 0.920 175.854 174.900 0.056 0.000 1.146 636 G CA 0.847 45.977 45.100 0.051 0.000 0.793 636 G HN -0.867 7.335 8.290 0.033 0.108 0.537 637 R N -1.390 119.144 120.500 0.057 0.000 2.153 637 R HA -0.098 4.274 4.340 0.053 0.000 0.218 637 R C -0.279 176.073 176.300 0.087 0.000 1.072 637 R CA 0.665 56.802 56.100 0.062 0.000 0.990 637 R CB 0.658 30.991 30.300 0.055 0.000 0.889 637 R HN -0.345 7.862 8.270 0.049 0.092 0.452 638 R N -3.303 117.266 120.500 0.115 0.000 1.344 638 R HA -0.403 4.059 4.340 0.202 0.000 0.438 638 R C -2.131 174.268 176.300 0.164 0.000 1.330 638 R CA 0.259 56.452 56.100 0.155 0.000 1.237 638 R CB -0.006 30.373 30.300 0.132 0.000 3.375 638 R HN 0.074 8.371 8.270 0.109 0.038 0.516 639 Q N 2.599 122.517 119.800 0.196 0.000 2.364 639 Q HA -0.135 4.325 4.340 0.201 0.000 0.263 639 Q C -0.414 175.677 176.000 0.152 0.000 1.276 639 Q CA 1.653 57.570 55.803 0.190 0.000 0.923 639 Q CB -0.517 28.332 28.738 0.185 0.000 1.477 639 Q HN 0.414 8.803 8.270 0.197 0.000 0.484 640 R N 1.636 122.210 120.500 0.124 0.000 2.508 640 R HA 0.141 4.541 4.340 0.101 0.000 0.300 640 R C -0.991 175.360 176.300 0.084 0.000 0.970 640 R CA -0.884 55.274 56.100 0.097 0.000 1.102 640 R CB 1.168 31.515 30.300 0.079 0.000 1.246 640 R HN 0.074 8.417 8.270 0.122 0.000 0.539 641 K N -0.635 119.822 120.400 0.095 0.000 2.464 641 K HA 0.271 4.633 4.320 0.069 0.000 0.253 641 K C -0.844 175.813 176.600 0.095 0.000 0.933 641 K CA -0.351 55.985 56.287 0.082 0.000 0.801 641 K CB 2.543 35.086 32.500 0.071 0.000 1.271 641 K HN -0.391 7.864 8.250 0.116 0.065 0.430 642 S N 0.852 116.600 115.700 0.079 0.000 2.902 642 S HA 0.090 4.618 4.470 0.097 0.000 0.250 642 S C -0.902 173.737 174.600 0.065 0.000 1.046 642 S CA -0.221 58.028 58.200 0.080 0.000 1.069 642 S CB 0.771 64.014 63.200 0.072 0.000 0.967 642 S HN 0.398 8.748 8.310 0.067 0.000 0.530 643 E N 2.916 123.153 120.200 0.062 0.000 2.415 643 E HA -0.182 4.194 4.350 0.043 0.000 0.260 643 E C 0.509 177.142 176.600 0.055 0.000 1.016 643 E CA 0.422 56.853 56.400 0.051 0.000 0.924 643 E CB 0.602 30.331 29.700 0.048 0.000 0.961 643 E HN -0.231 8.098 8.360 0.068 0.072 0.459 644 K N 5.769 126.195 120.400 0.045 0.000 2.098 644 K HA -0.049 4.603 4.320 0.051 -0.301 0.203 644 K C -0.361 176.265 176.600 0.043 0.000 1.051 644 K CA 1.495 57.808 56.287 0.043 0.000 0.957 644 K CB 0.952 33.470 32.500 0.031 0.000 0.738 644 K HN 0.221 8.494 8.250 0.038 0.000 0.447 645 R N -4.266 116.257 120.500 0.038 0.000 2.808 645 R HA 0.183 4.551 4.340 0.046 0.000 0.272 645 R C -1.390 174.929 176.300 0.033 0.000 0.995 645 R CA -1.594 54.528 56.100 0.037 0.000 0.917 645 R CB 3.380 33.697 30.300 0.028 0.000 1.217 645 R HN -0.257 8.033 8.270 0.034 0.000 0.471 646 R N -0.009 120.511 120.500 0.033 0.000 2.457 646 R HA 0.184 4.537 4.340 0.021 0.000 0.284 646 R C -1.397 174.910 176.300 0.011 0.000 1.024 646 R CA -0.993 55.121 56.100 0.023 0.000 1.025 646 R CB 0.621 30.937 30.300 0.026 0.000 1.063 646 R HN 0.150 8.443 8.270 0.038 0.000 0.493 647 D N 0.000 120.403 120.400 0.005 0.000 6.856 647 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 647 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 647 D CB 0.000 40.801 40.800 0.002 0.000 0.688 647 D HN 0.000 8.373 8.370 0.004 0.000 0.683