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 2k3h_1_A DATA FIRST_RESID 384 DATA SEQUENCE GALEFSLLYD QDNSNLQCTI IRAKGLKPMD SNGLADPYVK LHLLPGASKS DATA SEQUENCE NKLRTKTLRN TRNPVWNETL QYHGITEEDM QRKTLRISVC DEDKFGHNEF DATA SEQUENCE IGETRFSLKK LKANQRKNFN ICLERVI 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 384 G HA2 0.000 nan 3.960 nan 0.000 0.244 384 G HA3 0.000 3.992 3.960 0.054 0.000 0.244 384 G C 0.000 174.948 174.900 0.080 0.000 0.946 384 G CA 0.000 45.138 45.100 0.063 0.000 0.502 385 A N 0.109 122.984 122.820 0.092 0.000 2.413 385 A HA 1.028 5.561 4.320 0.125 -0.138 0.307 385 A C -2.844 174.833 177.584 0.155 0.000 1.087 385 A CA -1.871 50.236 52.037 0.116 0.000 0.750 385 A CB 3.922 22.979 19.000 0.094 0.000 1.296 385 A HN -0.159 8.041 8.150 0.083 0.000 0.423 386 L N 0.420 121.767 121.223 0.207 0.000 2.436 386 L HA 0.605 5.240 4.340 0.261 -0.139 0.268 386 L C -2.256 174.821 176.870 0.344 0.000 0.974 386 L CA -0.077 54.931 54.840 0.280 0.000 0.826 386 L CB 5.088 47.318 42.059 0.285 0.000 1.291 386 L HN 0.645 9.003 8.230 0.212 0.000 0.406 387 E N 4.788 125.179 120.200 0.319 0.000 2.165 387 E HA 0.748 5.371 4.350 0.111 -0.206 0.266 387 E C -1.232 175.565 176.600 0.328 0.000 0.889 387 E CA -1.692 54.840 56.400 0.220 0.000 0.756 387 E CB 2.474 32.244 29.700 0.117 0.000 1.131 387 E HN 0.292 8.835 8.360 0.304 0.000 0.411 388 F N 1.596 121.618 119.950 0.119 0.000 2.631 388 F HA 0.818 5.603 4.527 0.089 -0.204 0.308 388 F C -2.501 173.399 175.800 0.168 0.000 1.097 388 F CA -2.512 55.542 58.000 0.090 0.000 0.952 388 F CB 3.676 42.670 39.000 -0.010 0.000 1.307 388 F HN 0.372 8.419 8.300 -0.422 0.000 0.450 389 S N 0.568 116.401 115.700 0.221 0.000 2.482 389 S HA 0.717 5.455 4.470 0.194 -0.151 0.303 389 S C -1.360 173.381 174.600 0.235 0.000 1.091 389 S CA -1.797 56.513 58.200 0.184 0.000 1.057 389 S CB 2.431 65.690 63.200 0.097 0.000 1.031 389 S HN 1.220 9.543 8.310 0.256 0.142 0.485 390 L N 3.316 124.712 121.223 0.288 0.000 2.346 390 L HA 0.695 5.271 4.340 0.169 -0.135 0.274 390 L C -2.143 174.844 176.870 0.195 0.000 1.007 390 L CA -1.260 53.715 54.840 0.224 0.000 0.818 390 L CB 3.288 45.471 42.059 0.207 0.000 1.284 390 L HN 0.697 9.154 8.230 0.380 0.000 0.424 391 L N 2.404 123.724 121.223 0.161 0.000 2.404 391 L HA 0.696 5.331 4.340 0.146 -0.207 0.272 391 L C -2.781 174.215 176.870 0.211 0.000 0.980 391 L CA -1.369 53.562 54.840 0.151 0.000 0.836 391 L CB 3.555 45.675 42.059 0.102 0.000 1.238 391 L HN 0.989 9.199 8.230 0.147 0.108 0.408 392 Y N 8.851 129.188 120.300 0.063 0.000 2.434 392 Y HA 0.415 4.997 4.550 0.055 0.000 0.341 392 Y C -2.585 173.342 175.900 0.045 0.000 0.965 392 Y CA -3.621 54.512 58.100 0.055 0.000 1.205 392 Y CB 1.065 39.559 38.460 0.057 0.000 1.121 392 Y HN 0.342 8.772 8.280 0.249 0.000 0.507 393 D N 6.781 127.231 120.400 0.084 0.000 2.193 393 D HA 0.299 4.800 4.640 -0.231 0.000 0.244 393 D C -0.847 175.344 176.300 -0.182 0.000 1.064 393 D CA -1.485 52.443 54.000 -0.120 0.000 0.845 393 D CB 2.790 43.597 40.800 0.012 0.000 1.148 393 D HN -0.244 8.315 8.370 0.315 0.000 0.464 394 Q N 3.856 123.465 119.800 -0.319 0.000 2.259 394 Q HA -0.116 4.192 4.340 -0.054 0.000 0.201 394 Q C 0.461 176.440 176.000 -0.035 0.000 0.938 394 Q CA 1.804 57.500 55.803 -0.178 0.000 0.872 394 Q CB -0.154 28.436 28.738 -0.247 0.000 0.971 394 Q HN 0.373 8.442 8.270 -0.334 0.000 0.494 395 D N -1.222 119.149 120.400 -0.047 0.000 2.149 395 D HA -0.238 4.396 4.640 -0.010 0.000 0.194 395 D C 0.692 177.003 176.300 0.017 0.000 1.001 395 D CA 2.181 56.174 54.000 -0.012 0.000 0.849 395 D CB -0.217 40.574 40.800 -0.015 0.000 0.939 395 D HN 0.001 8.321 8.370 -0.083 0.000 0.449 396 N N -4.896 113.823 118.700 0.033 0.000 2.184 396 N HA 0.034 4.804 4.740 0.049 0.000 0.206 396 N C -1.712 173.854 175.510 0.093 0.000 1.151 396 N CA 0.014 53.099 53.050 0.057 0.000 0.878 396 N CB 1.643 40.164 38.487 0.057 0.000 1.014 396 N HN -0.707 8.059 8.380 0.023 -0.372 0.512 397 S N -2.831 112.939 115.700 0.117 0.000 3.550 397 S HA -0.450 4.324 4.470 0.310 -0.118 0.372 397 S C -2.184 172.535 174.600 0.199 0.000 0.966 397 S CA 0.933 59.252 58.200 0.199 0.000 1.229 397 S CB -2.043 61.248 63.200 0.153 0.000 0.917 397 S HN -0.117 8.027 8.310 0.082 0.216 0.496 398 N N -1.135 117.686 118.700 0.201 0.000 2.417 398 N HA 0.258 5.099 4.740 0.168 0.000 0.274 398 N C -1.746 173.888 175.510 0.206 0.000 0.987 398 N CA -0.400 52.756 53.050 0.177 0.000 0.912 398 N CB 3.024 41.592 38.487 0.135 0.000 1.177 398 N HN -0.392 8.416 8.380 0.187 -0.316 0.490 399 L N 6.522 127.846 121.223 0.168 0.000 2.268 399 L HA 0.254 4.710 4.340 0.193 0.000 0.289 399 L C -2.183 174.765 176.870 0.131 0.000 1.064 399 L CA -0.648 54.282 54.840 0.150 0.000 0.824 399 L CB 0.592 42.701 42.059 0.083 0.000 1.202 399 L HN 0.081 8.402 8.230 0.150 0.000 0.433 400 Q N 7.429 127.303 119.800 0.123 0.000 2.307 400 Q HA 0.550 5.065 4.340 0.048 -0.146 0.262 400 Q C -1.568 174.482 176.000 0.084 0.000 0.961 400 Q CA -1.119 54.733 55.803 0.081 0.000 0.882 400 Q CB 3.100 31.883 28.738 0.075 0.000 1.264 400 Q HN 0.784 9.147 8.270 0.155 0.000 0.446 401 C N 6.121 125.454 119.300 0.055 0.000 2.379 401 C HA 0.616 5.234 4.460 0.093 -0.102 0.323 401 C C -2.058 172.965 174.990 0.056 0.000 1.262 401 C CA -3.029 56.025 59.018 0.060 0.000 1.581 401 C CB 2.643 30.397 27.740 0.024 0.000 2.221 401 C HN 1.233 9.370 8.230 0.024 0.107 0.497 402 T N 10.130 124.747 114.554 0.105 0.000 2.893 402 T HA 0.512 5.127 4.350 0.073 -0.221 0.324 402 T C -1.025 173.772 174.700 0.162 0.000 1.082 402 T CA -0.933 61.231 62.100 0.107 0.000 0.983 402 T CB 0.443 69.372 68.868 0.101 0.000 1.005 402 T HN 1.423 9.628 8.240 0.145 0.122 0.475 403 I N 7.368 128.017 120.570 0.131 0.000 2.363 403 I HA 0.073 4.412 4.170 0.283 0.000 0.292 403 I C -1.578 174.692 176.117 0.255 0.000 1.075 403 I CA -1.600 59.813 61.300 0.189 0.000 1.333 403 I CB 0.660 38.680 38.000 0.033 0.000 1.415 403 I HN -0.075 8.178 8.210 0.073 0.000 0.502 404 I N 9.852 130.581 120.570 0.266 0.000 2.201 404 I HA -0.170 4.109 4.170 0.181 0.000 0.233 404 I C -0.477 175.790 176.117 0.249 0.000 1.067 404 I CA 3.025 64.454 61.300 0.214 0.000 1.354 404 I CB 0.573 38.662 38.000 0.147 0.000 1.108 404 I HN 0.559 8.852 8.210 0.291 0.092 0.411 405 R N -5.967 114.688 120.500 0.257 0.000 2.712 405 R HA 0.337 4.781 4.340 0.173 0.000 0.272 405 R C -2.818 173.607 176.300 0.209 0.000 1.032 405 R CA -1.111 55.097 56.100 0.180 0.000 0.874 405 R CB 2.956 33.282 30.300 0.043 0.000 1.256 405 R HN -0.447 7.976 8.270 0.256 0.000 0.468 406 A N -1.188 121.676 122.820 0.074 0.000 2.340 406 A HA 0.776 5.360 4.320 0.201 -0.144 0.331 406 A C -1.814 175.781 177.584 0.019 0.000 1.140 406 A CA -1.941 50.166 52.037 0.116 0.000 0.801 406 A CB 3.104 22.196 19.000 0.154 0.000 1.234 406 A HN 0.147 8.209 8.150 -0.146 0.000 0.469 407 K N 2.224 122.655 120.400 0.052 0.000 2.376 407 K HA 0.266 4.757 4.320 -0.003 -0.173 0.257 407 K C -0.576 176.040 176.600 0.027 0.000 0.939 407 K CA -1.560 54.742 56.287 0.025 0.000 0.809 407 K CB 2.425 34.947 32.500 0.035 0.000 1.121 407 K HN 0.270 8.574 8.250 0.090 0.000 0.425 408 G N 4.319 113.123 108.800 0.008 0.000 2.686 408 G HA2 -0.378 3.583 3.960 0.002 0.000 0.211 408 G HA3 -0.378 3.592 3.960 0.018 0.000 0.211 408 G C -1.291 173.620 174.900 0.019 0.000 0.829 408 G CA 0.203 45.309 45.100 0.011 0.000 0.993 408 G HN 0.391 8.677 8.290 -0.006 0.000 0.330 409 L N 4.025 125.253 121.223 0.009 0.000 2.280 409 L HA 0.084 4.442 4.340 0.031 0.000 0.287 409 L C 0.072 176.952 176.870 0.016 0.000 1.023 409 L CA -0.905 53.946 54.840 0.018 0.000 0.819 409 L CB 1.125 43.189 42.059 0.009 0.000 1.212 409 L HN -0.223 8.006 8.230 -0.002 0.000 0.420 410 K N 5.609 126.023 120.400 0.023 0.000 2.355 410 K HA 0.083 4.413 4.320 0.018 0.000 0.270 410 K C -1.353 175.258 176.600 0.018 0.000 1.003 410 K CA -1.168 55.131 56.287 0.021 0.000 0.957 410 K CB -0.932 31.583 32.500 0.026 0.000 0.939 410 K HN 0.159 8.427 8.250 0.030 0.000 0.482 411 P HA -0.178 4.249 4.420 0.011 0.000 0.266 411 P C -1.173 176.136 177.300 0.016 0.000 1.162 411 P CA 0.913 64.021 63.100 0.014 0.000 0.758 411 P CB 0.026 31.735 31.700 0.016 0.000 0.774 412 M N 0.836 120.443 119.600 0.012 0.000 2.818 412 M HA 0.169 4.655 4.480 0.010 0.000 0.207 412 M C -0.900 175.406 176.300 0.009 0.000 1.874 412 M CA 0.263 55.568 55.300 0.009 0.000 1.238 412 M CB 2.358 34.962 32.600 0.006 0.000 1.287 412 M HN 0.141 8.437 8.290 0.010 0.000 0.592 413 D N 0.088 120.493 120.400 0.008 0.000 2.255 413 D HA 0.238 4.885 4.640 0.012 0.000 0.249 413 D C 1.331 177.640 176.300 0.015 0.000 1.078 413 D CA -0.785 53.221 54.000 0.010 0.000 0.896 413 D CB 1.105 41.909 40.800 0.006 0.000 1.194 413 D HN -0.405 7.969 8.370 0.006 0.000 0.429 414 S N 3.020 118.732 115.700 0.021 0.000 2.441 414 S HA -0.354 4.129 4.470 0.022 0.000 0.242 414 S C 0.923 175.533 174.600 0.016 0.000 1.018 414 S CA 2.842 61.054 58.200 0.021 0.000 0.988 414 S CB -0.039 63.175 63.200 0.025 0.000 0.778 414 S HN 0.426 8.750 8.310 0.024 0.000 0.498 415 N N -0.848 117.860 118.700 0.014 0.000 2.409 415 N HA -0.083 4.664 4.740 0.012 0.000 0.179 415 N C 0.324 175.839 175.510 0.009 0.000 1.032 415 N CA -0.049 53.008 53.050 0.011 0.000 0.898 415 N CB 0.209 38.703 38.487 0.011 0.000 0.971 415 N HN -0.314 8.028 8.380 0.015 0.047 0.441 416 G N -1.032 107.773 108.800 0.009 0.000 2.144 416 G HA2 -0.290 3.689 3.960 0.008 0.000 0.218 416 G HA3 -0.290 3.673 3.960 0.006 0.000 0.218 416 G C -1.505 173.397 174.900 0.003 0.000 0.988 416 G CA 0.091 45.195 45.100 0.006 0.000 0.659 416 G HN 0.333 8.433 8.290 0.010 0.197 0.522 417 L N -1.814 119.411 121.223 0.003 0.000 2.635 417 L HA 0.135 4.473 4.340 -0.003 0.000 0.250 417 L C -1.626 175.243 176.870 -0.000 0.000 1.117 417 L CA -0.987 53.853 54.840 -0.001 0.000 0.834 417 L CB 1.120 43.178 42.059 -0.001 0.000 1.544 417 L HN -0.688 7.502 8.230 0.005 0.043 0.511 418 A N -4.259 118.560 122.820 -0.002 0.000 2.583 418 A HA 0.221 4.635 4.320 0.007 -0.090 0.298 418 A C -2.454 175.137 177.584 0.012 0.000 1.055 418 A CA -0.017 52.024 52.037 0.006 0.000 0.714 418 A CB 3.162 22.166 19.000 0.006 0.000 1.277 418 A HN 0.114 8.261 8.150 -0.005 0.000 0.406 419 D N 0.818 121.238 120.400 0.035 0.000 2.363 419 D HA 0.758 5.555 4.640 0.049 -0.127 0.258 419 D C -2.377 174.022 176.300 0.164 0.000 1.259 419 D CA -2.193 51.844 54.000 0.063 0.000 0.921 419 D CB 2.094 42.908 40.800 0.024 0.000 1.201 419 D HN -0.081 8.554 8.370 0.036 -0.244 0.524 420 P HA 0.601 5.346 4.420 0.303 -0.143 0.286 420 P C -1.811 175.870 177.300 0.634 0.000 1.261 420 P CA -1.171 62.145 63.100 0.360 0.000 0.821 420 P CB 1.576 33.456 31.700 0.299 0.000 1.013 421 Y N -3.267 117.200 120.300 0.278 0.000 2.562 421 Y HA 0.495 5.341 4.550 0.305 -0.113 0.345 421 Y C -2.620 173.126 175.900 -0.256 0.000 1.045 421 Y CA -2.575 55.586 58.100 0.102 0.000 1.028 421 Y CB 2.611 41.078 38.460 0.012 0.000 1.297 421 Y HN 0.612 8.917 8.280 0.042 0.000 0.463 422 V N 0.450 119.971 119.914 -0.655 0.000 2.630 422 V HA 0.499 4.338 4.120 -0.695 -0.136 0.305 422 V C -0.750 175.125 176.094 -0.364 0.000 1.046 422 V CA -1.316 60.547 62.300 -0.728 0.000 0.934 422 V CB 2.444 33.629 31.823 -1.063 0.000 1.003 422 V HN 0.426 8.246 8.190 -0.618 0.000 0.451 423 K N 3.817 124.048 120.400 -0.281 0.000 2.541 423 K HA 0.481 4.870 4.320 -0.096 -0.126 0.250 423 K C -2.057 174.488 176.600 -0.092 0.000 0.950 423 K CA -1.093 55.123 56.287 -0.120 0.000 0.805 423 K CB 3.571 36.058 32.500 -0.022 0.000 1.166 423 K HN 0.973 8.921 8.250 -0.325 0.106 0.430 424 L N 4.314 125.497 121.223 -0.066 0.000 2.292 424 L HA 0.452 4.923 4.340 -0.042 -0.157 0.284 424 L C -1.492 175.428 176.870 0.083 0.000 1.065 424 L CA -0.723 54.113 54.840 -0.006 0.000 0.806 424 L CB 1.916 43.984 42.059 0.016 0.000 1.175 424 L HN 0.708 8.890 8.230 -0.081 0.000 0.431 425 H N 5.381 124.449 119.070 -0.003 0.000 2.759 425 H HA 0.523 5.268 4.556 0.029 -0.171 0.354 425 H C -1.730 173.548 175.328 -0.083 0.000 1.074 425 H CA -1.699 54.340 56.048 -0.015 0.000 1.226 425 H CB 4.326 34.072 29.762 -0.027 0.000 1.648 425 H HN 0.604 8.942 8.280 0.096 0.000 0.529 426 L N 6.159 127.455 121.223 0.121 0.000 2.272 426 L HA 0.514 5.009 4.340 -0.050 -0.185 0.289 426 L C -1.387 175.515 176.870 0.054 0.000 1.032 426 L CA -0.778 54.042 54.840 -0.033 0.000 0.810 426 L CB 0.832 42.715 42.059 -0.293 0.000 1.205 426 L HN -0.033 8.340 8.230 0.021 -0.130 0.422 427 L N 3.244 124.456 121.223 -0.019 0.000 2.409 427 L HA 0.497 4.905 4.340 -0.026 -0.083 0.262 427 L C -2.447 174.386 176.870 -0.061 0.000 0.992 427 L CA -2.549 52.263 54.840 -0.047 0.000 0.817 427 L CB 3.200 45.196 42.059 -0.105 0.000 1.350 427 L HN 0.369 8.573 8.230 -0.043 0.000 0.411 428 P HA 0.121 4.510 4.420 -0.052 0.000 0.279 428 P C -1.017 176.260 177.300 -0.037 0.000 1.239 428 P CA -0.202 62.869 63.100 -0.047 0.000 0.789 428 P CB 0.829 32.502 31.700 -0.044 0.000 0.933 429 G N 0.661 109.451 108.800 -0.017 0.000 2.495 429 G HA2 0.065 4.010 3.960 -0.026 0.000 0.294 429 G HA3 0.065 4.009 3.960 -0.027 0.000 0.294 429 G C -2.440 172.467 174.900 0.012 0.000 1.397 429 G CA -0.449 44.642 45.100 -0.014 0.000 0.790 429 G HN -0.114 8.170 8.290 -0.010 0.000 0.486 430 A N -0.945 121.878 122.820 0.005 0.000 2.347 430 A HA 0.290 4.622 4.320 0.021 0.000 0.287 430 A C 0.993 178.598 177.584 0.035 0.000 1.199 430 A CA -0.835 51.213 52.037 0.018 0.000 0.851 430 A CB 0.253 19.258 19.000 0.008 0.000 1.118 430 A HN 0.157 8.300 8.150 -0.012 0.000 0.525 431 S N 5.369 121.107 115.700 0.063 0.000 2.559 431 S HA -0.496 4.049 4.470 0.126 0.000 0.250 431 S C 1.088 175.708 174.600 0.033 0.000 0.977 431 S CA 1.989 60.239 58.200 0.083 0.000 0.958 431 S CB -0.247 63.012 63.200 0.098 0.000 0.751 431 S HN 0.624 8.969 8.310 0.058 0.000 0.534 432 K N 0.824 121.239 120.400 0.025 0.000 2.030 432 K HA -0.378 3.956 4.320 0.022 0.000 0.222 432 K C 1.762 178.373 176.600 0.018 0.000 1.056 432 K CA 2.973 59.272 56.287 0.021 0.000 0.957 432 K CB -0.042 32.471 32.500 0.021 0.000 0.727 432 K HN -0.025 8.114 8.250 0.026 0.126 0.452 433 S N -7.500 108.211 115.700 0.018 0.000 3.004 433 S HA 0.112 4.587 4.470 0.009 0.000 0.244 433 S C -1.382 173.256 174.600 0.063 0.000 0.870 433 S CA -0.172 58.047 58.200 0.032 0.000 1.267 433 S CB 1.056 64.294 63.200 0.063 0.000 1.208 433 S HN -0.623 7.696 8.310 0.015 0.000 0.624 434 N N 0.527 119.212 118.700 -0.024 0.000 2.523 434 N HA -0.167 4.527 4.740 -0.076 0.000 0.208 434 N C -1.110 174.300 175.510 -0.167 0.000 1.313 434 N CA 1.007 53.989 53.050 -0.112 0.000 0.853 434 N CB -0.033 38.355 38.487 -0.165 0.000 1.090 434 N HN -0.680 7.675 8.380 -0.040 0.000 0.463 435 K N -3.105 117.244 120.400 -0.085 0.000 2.507 435 K HA 0.438 4.855 4.320 -0.180 -0.205 0.251 435 K C -1.638 174.935 176.600 -0.044 0.000 0.943 435 K CA -1.577 54.597 56.287 -0.188 0.000 0.794 435 K CB 2.700 34.929 32.500 -0.452 0.000 1.188 435 K HN -0.885 7.196 8.250 -0.017 0.159 0.428 436 L N 4.389 125.578 121.223 -0.056 0.000 2.365 436 L HA 0.411 4.662 4.340 -0.148 0.000 0.273 436 L C -1.404 175.399 176.870 -0.113 0.000 1.000 436 L CA -1.026 53.714 54.840 -0.167 0.000 0.819 436 L CB 4.033 45.851 42.059 -0.402 0.000 1.284 436 L HN 0.704 8.941 8.230 0.012 0.000 0.418 437 R N 2.189 122.637 120.500 -0.087 0.000 2.428 437 R HA 0.379 4.697 4.340 -0.036 0.000 0.294 437 R C -0.384 175.873 176.300 -0.072 0.000 1.000 437 R CA -1.031 55.041 56.100 -0.047 0.000 0.960 437 R CB 1.182 31.479 30.300 -0.006 0.000 1.076 437 R HN 0.304 8.521 8.270 -0.089 0.000 0.475 438 T N 3.787 118.288 114.554 -0.089 0.000 2.862 438 T HA 0.204 4.686 4.350 -0.109 -0.197 0.276 438 T C 0.404 175.087 174.700 -0.029 0.000 0.974 438 T CA -1.932 60.093 62.100 -0.127 0.000 0.966 438 T CB 1.454 70.121 68.868 -0.335 0.000 1.072 438 T HN 0.432 8.526 8.240 -0.081 0.097 0.538 439 K N 1.211 121.627 120.400 0.026 0.000 2.276 439 K HA 0.019 4.384 4.320 0.074 0.000 0.259 439 K C -0.771 175.979 176.600 0.250 0.000 1.001 439 K CA 0.841 57.204 56.287 0.127 0.000 0.927 439 K CB 0.440 33.045 32.500 0.174 0.000 0.969 439 K HN 0.083 8.615 8.250 0.010 -0.276 0.490 440 T N 2.523 117.199 114.554 0.204 0.000 2.791 440 T HA 0.134 4.885 4.350 0.442 -0.136 0.288 440 T C -0.768 174.046 174.700 0.191 0.000 0.999 440 T CA -0.487 61.764 62.100 0.251 0.000 0.952 440 T CB 0.860 69.764 68.868 0.060 0.000 0.938 440 T HN -0.105 8.207 8.240 0.120 0.000 0.444 441 L N 6.966 128.325 121.223 0.227 0.000 2.379 441 L HA 0.243 4.613 4.340 0.051 0.000 0.269 441 L C -1.194 175.702 176.870 0.044 0.000 1.084 441 L CA -0.973 53.908 54.840 0.070 0.000 0.802 441 L CB 1.586 43.608 42.059 -0.063 0.000 1.175 441 L HN 0.240 8.700 8.230 0.383 0.000 0.448 442 R N -0.867 119.637 120.500 0.006 0.000 2.902 442 R HA 0.125 4.603 4.340 0.009 -0.133 0.258 442 R C -0.955 175.335 176.300 -0.017 0.000 1.071 442 R CA -1.487 54.612 56.100 -0.001 0.000 1.024 442 R CB 2.376 32.674 30.300 -0.004 0.000 1.184 442 R HN -0.061 8.207 8.270 -0.003 0.000 0.492 443 N N 0.162 118.854 118.700 -0.013 0.000 2.620 443 N HA -0.320 4.412 4.740 -0.013 0.000 0.293 443 N C -1.395 174.096 175.510 -0.030 0.000 1.178 443 N CA 1.791 54.831 53.050 -0.017 0.000 0.750 443 N CB -1.436 37.042 38.487 -0.015 0.000 0.949 443 N HN 0.029 8.662 8.380 -0.008 -0.258 0.555 444 T N -0.678 113.855 114.554 -0.035 0.000 2.711 444 T HA 0.173 4.492 4.350 -0.051 0.000 0.302 444 T C -2.199 172.472 174.700 -0.049 0.000 1.373 444 T CA -1.697 60.370 62.100 -0.055 0.000 1.000 444 T CB 1.674 70.485 68.868 -0.094 0.000 1.483 444 T HN 0.046 8.271 8.240 -0.025 0.000 0.499 445 R N -2.501 117.963 120.500 -0.061 0.000 2.580 445 R HA 0.197 4.517 4.340 -0.034 0.000 0.285 445 R C -1.608 174.656 176.300 -0.061 0.000 0.947 445 R CA 0.396 56.468 56.100 -0.045 0.000 1.102 445 R CB 1.538 31.821 30.300 -0.028 0.000 1.696 445 R HN 0.170 8.395 8.270 -0.075 0.000 0.506 446 N N -0.723 117.920 118.700 -0.095 0.000 2.679 446 N HA 0.320 4.996 4.740 -0.107 0.000 0.240 446 N C -2.926 172.477 175.510 -0.178 0.000 1.537 446 N CA -1.220 51.764 53.050 -0.111 0.000 0.793 446 N CB 2.191 40.638 38.487 -0.067 0.000 1.391 446 N HN -0.537 7.782 8.380 -0.102 0.000 0.524 447 P HA 0.126 4.373 4.420 -0.288 0.000 0.281 447 P C -1.659 175.323 177.300 -0.530 0.000 1.249 447 P CA -0.802 62.047 63.100 -0.418 0.000 0.810 447 P CB 1.249 32.618 31.700 -0.552 0.000 1.008 448 V N -0.326 119.348 119.914 -0.399 0.000 2.384 448 V HA -0.002 3.987 4.120 -0.217 0.000 0.287 448 V C -0.101 175.853 176.094 -0.233 0.000 1.020 448 V CA -0.502 61.646 62.300 -0.254 0.000 0.850 448 V CB 1.412 33.174 31.823 -0.102 0.000 0.987 448 V HN 0.091 8.088 8.190 -0.320 0.000 0.436 449 W N 7.173 128.491 121.300 0.029 0.000 2.526 449 W HA -0.058 4.617 4.660 0.024 0.000 0.294 449 W C -0.204 176.330 176.519 0.026 0.000 1.181 449 W CA 0.809 58.170 57.345 0.027 0.000 1.373 449 W CB 1.298 30.776 29.460 0.030 0.000 1.112 449 W HN -0.122 8.151 8.180 0.155 0.000 0.545 450 N N -0.448 118.414 118.700 0.270 0.000 2.699 450 N HA -0.435 4.440 4.740 0.153 -0.044 0.256 450 N C -1.365 174.232 175.510 0.145 0.000 0.993 450 N CA 1.194 54.342 53.050 0.163 0.000 0.759 450 N CB -0.633 37.915 38.487 0.101 0.000 0.906 450 N HN -0.148 8.294 8.380 0.310 0.124 0.541 451 E N -0.869 119.427 120.200 0.160 0.000 2.195 451 E HA 0.211 4.611 4.350 0.083 0.000 0.271 451 E C -1.688 174.943 176.600 0.053 0.000 0.923 451 E CA -1.062 55.396 56.400 0.096 0.000 0.790 451 E CB 3.417 33.168 29.700 0.086 0.000 1.155 451 E HN -0.584 7.901 8.360 0.203 -0.003 0.402 452 T N 5.845 120.416 114.554 0.028 0.000 2.801 452 T HA 0.247 4.773 4.350 0.023 -0.162 0.306 452 T C -0.750 173.931 174.700 -0.032 0.000 1.020 452 T CA 0.065 62.172 62.100 0.012 0.000 0.948 452 T CB 0.066 68.947 68.868 0.021 0.000 0.962 452 T HN 0.253 8.510 8.240 0.028 0.000 0.465 453 L N 7.472 128.658 121.223 -0.061 0.000 2.275 453 L HA 0.270 4.517 4.340 -0.156 0.000 0.288 453 L C -1.758 175.017 176.870 -0.158 0.000 1.046 453 L CA -0.677 54.078 54.840 -0.142 0.000 0.805 453 L CB 1.155 43.109 42.059 -0.176 0.000 1.193 453 L HN 1.103 9.310 8.230 -0.038 0.000 0.426 454 Q N 2.902 122.565 119.800 -0.229 0.000 2.312 454 Q HA 0.353 4.780 4.340 -0.093 -0.143 0.263 454 Q C -1.173 174.563 176.000 -0.440 0.000 0.995 454 Q CA -1.199 54.483 55.803 -0.202 0.000 0.853 454 Q CB 3.161 31.840 28.738 -0.098 0.000 1.300 454 Q HN 0.403 8.525 8.270 -0.246 0.000 0.448 455 Y N 6.109 126.276 120.300 -0.221 0.000 2.464 455 Y HA 0.200 4.453 4.550 -0.496 0.000 0.326 455 Y C -1.448 174.319 175.900 -0.221 0.000 0.969 455 Y CA -1.348 56.568 58.100 -0.306 0.000 1.270 455 Y CB 1.435 39.796 38.460 -0.165 0.000 1.103 455 Y HN 0.892 9.072 8.280 0.012 0.107 0.491 456 H N 2.779 121.944 119.070 0.158 0.000 2.517 456 H HA 0.155 4.774 4.556 0.104 0.000 0.317 456 H C 0.770 176.159 175.328 0.101 0.000 1.080 456 H CA -2.341 53.770 56.048 0.105 0.000 1.301 456 H CB 0.084 29.881 29.762 0.058 0.000 1.425 456 H HN 0.461 7.908 8.280 -1.388 0.000 0.471 457 G N 3.631 112.569 108.800 0.229 0.000 2.198 457 G HA2 -0.352 3.680 3.960 0.120 0.000 0.156 457 G HA3 -0.352 3.710 3.960 0.169 0.000 0.156 457 G C -1.261 173.691 174.900 0.086 0.000 1.012 457 G CA -0.160 45.030 45.100 0.150 0.000 0.692 457 G HN 0.416 8.824 8.290 0.198 0.000 0.492 458 I N 1.171 121.788 120.570 0.078 0.000 2.532 458 I HA 0.113 4.276 4.170 -0.012 0.000 0.292 458 I C -0.793 175.346 176.117 0.036 0.000 1.014 458 I CA -0.716 60.596 61.300 0.019 0.000 1.340 458 I CB 0.532 38.523 38.000 -0.015 0.000 1.422 458 I HN -0.437 7.842 8.210 0.114 0.000 0.528 459 T N -1.548 113.010 114.554 0.006 0.000 2.907 459 T HA 0.238 4.631 4.350 0.071 0.000 0.292 459 T C 0.716 175.419 174.700 0.004 0.000 1.043 459 T CA -2.079 60.039 62.100 0.031 0.000 1.003 459 T CB 3.617 72.501 68.868 0.027 0.000 1.084 459 T HN -0.319 7.907 8.240 -0.024 0.000 0.483 460 E N 4.343 124.579 120.200 0.061 0.000 2.169 460 E HA -0.557 3.811 4.350 0.030 0.000 0.202 460 E C 1.289 177.888 176.600 -0.002 0.000 1.016 460 E CA 4.100 60.535 56.400 0.058 0.000 0.817 460 E CB 0.008 29.782 29.700 0.123 0.000 0.736 460 E HN 0.647 9.068 8.360 0.101 0.000 0.462 461 E N -3.023 117.179 120.200 0.004 0.000 2.110 461 E HA -0.305 4.044 4.350 -0.002 0.000 0.193 461 E C 1.235 177.815 176.600 -0.033 0.000 0.988 461 E CA 2.553 58.948 56.400 -0.008 0.000 0.804 461 E CB -0.447 29.252 29.700 -0.001 0.000 0.745 461 E HN -0.005 8.348 8.360 0.018 0.017 0.458 462 D N -2.479 117.891 120.400 -0.050 0.000 2.149 462 D HA -0.136 4.466 4.640 -0.063 0.000 0.201 462 D C 1.951 178.185 176.300 -0.110 0.000 0.972 462 D CA 2.628 56.583 54.000 -0.075 0.000 0.835 462 D CB 0.163 40.915 40.800 -0.081 0.000 0.966 462 D HN -0.141 8.079 8.370 -0.040 0.126 0.476 463 M N -1.664 117.843 119.600 -0.155 0.000 2.202 463 M HA -0.298 4.031 4.480 -0.251 0.000 0.262 463 M C 1.946 178.166 176.300 -0.133 0.000 1.063 463 M CA 2.608 57.769 55.300 -0.233 0.000 1.097 463 M CB -0.584 31.750 32.600 -0.444 0.000 1.382 463 M HN -0.002 8.120 8.290 -0.141 0.083 0.413 464 Q N -5.292 114.461 119.800 -0.078 0.000 2.319 464 Q HA -0.081 4.242 4.340 -0.029 0.000 0.202 464 Q C 0.190 176.170 176.000 -0.033 0.000 0.896 464 Q CA 0.535 56.316 55.803 -0.036 0.000 0.942 464 Q CB 0.507 29.238 28.738 -0.011 0.000 1.083 464 Q HN -0.515 7.690 8.270 -0.073 0.021 0.510 465 R N -2.904 117.568 120.500 -0.047 0.000 2.342 465 R HA 0.073 4.394 4.340 -0.032 0.000 0.204 465 R C 0.346 176.615 176.300 -0.051 0.000 0.882 465 R CA 0.609 56.684 56.100 -0.042 0.000 1.041 465 R CB 1.709 31.986 30.300 -0.039 0.000 1.188 465 R HN -0.261 7.755 8.270 -0.063 0.216 0.598 466 K N -1.200 119.159 120.400 -0.069 0.000 2.177 466 K HA 0.130 4.410 4.320 -0.067 0.000 0.238 466 K C -1.017 175.544 176.600 -0.066 0.000 1.015 466 K CA -0.584 55.657 56.287 -0.076 0.000 0.922 466 K CB 2.219 34.655 32.500 -0.107 0.000 1.127 466 K HN 0.125 8.216 8.250 -0.080 0.111 0.469 467 T N 1.359 115.873 114.554 -0.066 0.000 2.881 467 T HA 0.307 4.743 4.350 -0.028 -0.102 0.291 467 T C -1.821 172.848 174.700 -0.052 0.000 0.990 467 T CA -0.226 61.846 62.100 -0.047 0.000 0.976 467 T CB 2.198 71.037 68.868 -0.049 0.000 0.970 467 T HN 0.072 8.268 8.240 -0.073 0.000 0.438 468 L N 7.275 128.477 121.223 -0.034 0.000 2.315 468 L HA 0.122 4.418 4.340 -0.074 0.000 0.283 468 L C -2.318 174.524 176.870 -0.048 0.000 1.089 468 L CA 0.036 54.843 54.840 -0.055 0.000 0.833 468 L CB 1.432 43.448 42.059 -0.072 0.000 1.170 468 L HN 0.689 8.917 8.230 -0.004 0.000 0.442 469 R N 7.621 128.084 120.500 -0.061 0.000 2.494 469 R HA 0.559 5.015 4.340 -0.074 -0.161 0.305 469 R C -1.794 174.434 176.300 -0.119 0.000 0.959 469 R CA -1.837 54.217 56.100 -0.077 0.000 0.864 469 R CB 3.199 33.462 30.300 -0.062 0.000 1.159 469 R HN 0.195 8.439 8.270 -0.043 0.000 0.446 470 I N 6.624 127.076 120.570 -0.198 0.000 2.371 470 I HA 0.211 4.250 4.170 -0.218 0.000 0.282 470 I C -1.584 174.423 176.117 -0.184 0.000 1.031 470 I CA -0.854 60.293 61.300 -0.256 0.000 1.180 470 I CB 0.303 38.019 38.000 -0.473 0.000 1.336 470 I HN 0.150 8.246 8.210 -0.188 0.000 0.467 471 S N 7.338 122.953 115.700 -0.141 0.000 2.475 471 S HA 0.236 4.660 4.470 -0.076 0.000 0.281 471 S C -1.331 173.154 174.600 -0.191 0.000 1.198 471 S CA -0.985 57.154 58.200 -0.102 0.000 1.063 471 S CB 0.926 64.114 63.200 -0.020 0.000 0.972 471 S HN 0.748 8.983 8.310 -0.124 0.000 0.486 472 V N 8.179 127.999 119.914 -0.158 0.000 2.334 472 V HA 0.349 4.355 4.120 -0.413 -0.134 0.281 472 V C -1.200 174.752 176.094 -0.237 0.000 1.016 472 V CA -1.832 60.324 62.300 -0.241 0.000 0.832 472 V CB 0.301 32.067 31.823 -0.095 0.000 0.999 472 V HN 0.585 8.730 8.190 -0.075 0.000 0.439 473 C N 7.713 126.665 119.300 -0.581 0.000 2.719 473 C HA 0.249 4.490 4.460 -0.365 0.000 0.327 473 C C -2.336 172.340 174.990 -0.523 0.000 1.238 473 C CA -2.822 55.817 59.018 -0.632 0.000 1.727 473 C CB 3.435 30.667 27.740 -0.848 0.000 2.256 473 C HN 0.724 8.419 8.230 -0.892 0.000 0.489 474 D N 2.739 123.017 120.400 -0.203 0.000 2.256 474 D HA 0.318 5.045 4.640 0.145 0.000 0.246 474 D C -2.050 174.321 176.300 0.117 0.000 1.042 474 D CA -0.897 53.125 54.000 0.037 0.000 0.841 474 D CB 2.838 43.626 40.800 -0.021 0.000 1.223 474 D HN 0.034 8.219 8.370 -0.308 0.000 0.470 475 E N 5.159 125.457 120.200 0.163 0.000 2.199 475 E HA 0.264 4.569 4.350 -0.076 0.000 0.269 475 E C -1.791 174.763 176.600 -0.077 0.000 0.899 475 E CA -1.358 55.022 56.400 -0.033 0.000 0.772 475 E CB 3.210 32.781 29.700 -0.215 0.000 1.155 475 E HN 0.069 8.558 8.360 0.214 0.000 0.408 476 D N 6.247 126.575 120.400 -0.119 0.000 2.730 476 D HA 0.305 4.901 4.640 -0.075 0.000 0.202 476 D C 0.511 176.717 176.300 -0.158 0.000 1.283 476 D CA -0.823 53.118 54.000 -0.099 0.000 1.159 476 D CB 1.497 42.263 40.800 -0.058 0.000 1.167 476 D HN 0.098 8.383 8.370 -0.143 0.000 0.557 477 K N -1.020 119.318 120.400 -0.104 0.000 2.362 477 K HA 0.163 4.359 4.320 -0.206 0.000 0.245 477 K C 1.664 178.168 176.600 -0.160 0.000 1.040 477 K CA -0.820 55.400 56.287 -0.113 0.000 0.961 477 K CB 0.499 33.027 32.500 0.045 0.000 1.252 477 K HN -0.195 8.026 8.250 -0.050 0.000 0.503 478 F N 0.860 120.811 119.950 0.001 0.000 2.600 478 F HA -0.107 4.420 4.527 0.000 0.000 0.369 478 F C -0.252 175.561 175.800 0.022 0.000 1.164 478 F CA 0.918 58.921 58.000 0.006 0.000 1.375 478 F CB -2.067 36.935 39.000 0.002 0.000 1.633 478 F HN 0.372 8.859 8.300 0.313 0.000 0.624 479 G N -0.754 108.114 108.800 0.113 0.000 2.665 479 G HA2 -0.013 4.025 3.960 0.130 0.000 0.204 479 G HA3 -0.013 4.014 3.960 0.112 0.000 0.204 479 G C -1.506 173.486 174.900 0.154 0.000 1.883 479 G CA 0.406 45.580 45.100 0.123 0.000 0.734 479 G HN 0.574 8.766 8.290 0.028 0.115 0.811 480 H N 0.878 119.953 119.070 0.008 0.000 2.858 480 H HA 0.378 4.939 4.556 0.008 0.000 0.318 480 H C -1.547 173.767 175.328 -0.023 0.000 1.419 480 H CA -1.073 54.977 56.048 0.003 0.000 1.373 480 H CB 2.122 31.895 29.762 0.017 0.000 1.915 480 H HN 0.015 8.395 8.280 0.166 0.000 0.704 481 N N -2.125 116.097 118.700 -0.796 0.000 2.647 481 N HA 0.290 4.974 4.740 -0.332 -0.143 0.266 481 N C -1.609 173.479 175.510 -0.703 0.000 1.373 481 N CA -1.078 51.623 53.050 -0.581 0.000 0.807 481 N CB 2.821 41.062 38.487 -0.411 0.000 1.513 481 N HN -0.043 7.037 8.380 -2.166 0.000 0.505 482 E N -0.978 118.985 120.200 -0.396 0.000 2.278 482 E HA 0.258 4.518 4.350 -0.149 0.000 0.272 482 E C -1.294 175.170 176.600 -0.227 0.000 0.890 482 E CA -0.822 55.447 56.400 -0.217 0.000 0.770 482 E CB 4.216 33.865 29.700 -0.084 0.000 1.212 482 E HN -0.177 7.983 8.360 -0.333 0.000 0.415 483 F N 2.767 122.680 119.950 -0.062 0.000 2.443 483 F HA -0.115 4.362 4.527 -0.084 0.000 0.353 483 F C -0.065 175.708 175.800 -0.045 0.000 1.101 483 F CA 1.629 59.593 58.000 -0.061 0.000 1.226 483 F CB 0.527 39.496 39.000 -0.051 0.000 1.140 483 F HN 0.417 8.893 8.300 0.293 0.000 0.557 484 I N 2.694 123.319 120.570 0.092 0.000 2.405 484 I HA -0.050 4.156 4.170 0.061 0.000 0.236 484 I C -0.187 175.978 176.117 0.079 0.000 1.071 484 I CA 1.605 62.944 61.300 0.065 0.000 1.398 484 I CB 1.376 39.398 38.000 0.038 0.000 1.162 484 I HN -0.115 8.117 8.210 0.037 0.000 0.432 485 G N -4.971 103.870 108.800 0.068 0.000 2.601 485 G HA2 0.278 4.266 3.960 0.046 0.000 0.291 485 G HA3 0.278 4.269 3.960 0.051 0.000 0.291 485 G C -3.208 171.704 174.900 0.020 0.000 1.456 485 G CA 0.034 45.163 45.100 0.049 0.000 0.804 485 G HN -0.509 7.813 8.290 0.053 0.000 0.499 486 E N -1.823 118.376 120.200 -0.001 0.000 2.416 486 E HA 1.112 5.616 4.350 -0.053 -0.186 0.273 486 E C -1.388 175.196 176.600 -0.027 0.000 0.935 486 E CA -2.415 53.964 56.400 -0.035 0.000 0.784 486 E CB 4.117 33.784 29.700 -0.055 0.000 1.301 486 E HN 0.039 8.401 8.360 0.003 0.000 0.454 487 T N -4.707 109.815 114.554 -0.054 0.000 2.916 487 T HA 0.358 4.727 4.350 0.031 0.000 0.292 487 T C -1.271 173.417 174.700 -0.020 0.000 1.055 487 T CA -1.782 60.319 62.100 0.002 0.000 1.009 487 T CB 2.087 70.968 68.868 0.021 0.000 1.118 487 T HN 0.333 8.412 8.240 -0.095 0.104 0.497 488 R N 3.096 123.573 120.500 -0.037 0.000 2.564 488 R HA 0.318 4.753 4.340 -0.029 -0.113 0.284 488 R C -1.728 174.391 176.300 -0.301 0.000 1.031 488 R CA -0.488 55.549 56.100 -0.105 0.000 0.904 488 R CB 3.189 33.392 30.300 -0.162 0.000 1.199 488 R HN 0.179 8.395 8.270 -0.091 0.000 0.443 489 F N 4.303 124.199 119.950 -0.089 0.000 2.596 489 F HA 0.207 4.732 4.527 -0.004 0.000 0.311 489 F C -1.598 174.171 175.800 -0.052 0.000 1.116 489 F CA -0.671 57.299 58.000 -0.051 0.000 0.957 489 F CB 4.554 43.502 39.000 -0.088 0.000 1.250 489 F HN 0.297 8.654 8.300 0.096 0.000 0.444 490 S N 3.302 119.071 115.700 0.115 0.000 2.455 490 S HA 0.110 4.590 4.470 0.018 0.000 0.278 490 S C 1.400 176.046 174.600 0.077 0.000 1.216 490 S CA -0.911 57.324 58.200 0.058 0.000 1.055 490 S CB 0.183 63.401 63.200 0.030 0.000 0.939 490 S HN 0.444 8.817 8.310 0.104 0.000 0.494 491 L N 8.367 129.601 121.223 0.018 0.000 2.137 491 L HA -0.428 3.914 4.340 0.003 0.000 0.213 491 L C 1.575 178.442 176.870 -0.005 0.000 1.085 491 L CA 3.575 58.403 54.840 -0.019 0.000 0.760 491 L CB -0.617 41.382 42.059 -0.100 0.000 0.893 491 L HN 0.268 8.494 8.230 -0.007 0.000 0.434 492 K N -3.377 117.027 120.400 0.007 0.000 2.293 492 K HA -0.377 3.997 4.320 0.004 -0.052 0.204 492 K C 1.264 177.905 176.600 0.069 0.000 1.045 492 K CA 2.554 58.855 56.287 0.024 0.000 0.933 492 K CB -0.837 31.677 32.500 0.024 0.000 0.736 492 K HN -0.088 8.135 8.250 0.001 0.028 0.463 493 K N -3.960 116.504 120.400 0.107 0.000 2.432 493 K HA -0.146 4.253 4.320 0.131 0.000 0.196 493 K C 0.392 177.095 176.600 0.172 0.000 1.038 493 K CA 0.393 56.772 56.287 0.155 0.000 0.986 493 K CB 0.240 32.880 32.500 0.234 0.000 0.782 493 K HN -0.178 7.967 8.250 0.108 0.170 0.485 494 L N -0.299 121.016 121.223 0.153 0.000 2.305 494 L HA -0.042 4.437 4.340 0.233 0.000 0.281 494 L C -0.492 176.554 176.870 0.294 0.000 1.085 494 L CA -0.947 54.019 54.840 0.210 0.000 0.813 494 L CB -0.265 41.882 42.059 0.147 0.000 1.157 494 L HN 0.169 8.261 8.230 0.102 0.199 0.436 495 K N 2.131 122.706 120.400 0.293 0.000 2.138 495 K HA 0.094 4.565 4.320 0.251 0.000 0.263 495 K C -0.785 175.912 176.600 0.160 0.000 0.965 495 K CA -1.913 54.515 56.287 0.234 0.000 0.868 495 K CB 2.246 34.813 32.500 0.111 0.000 1.083 495 K HN 0.147 8.542 8.250 0.241 0.000 0.443 496 A N 3.106 125.896 122.820 -0.051 0.000 2.546 496 A HA -0.267 3.147 4.320 -1.666 -0.094 0.243 496 A C 0.299 177.682 177.584 -0.336 0.000 1.063 496 A CA 1.003 52.673 52.037 -0.611 0.000 0.757 496 A CB -0.207 18.561 19.000 -0.387 0.000 0.991 496 A HN 0.367 8.571 8.150 0.089 0.000 0.503 497 N N -0.409 118.061 118.700 -0.383 0.000 2.758 497 N HA -0.589 4.077 4.740 -0.150 -0.016 0.248 497 N C -1.805 173.658 175.510 -0.078 0.000 1.076 497 N CA 0.880 53.827 53.050 -0.172 0.000 0.696 497 N CB -0.671 37.737 38.487 -0.131 0.000 0.979 497 N HN 0.738 8.641 8.380 -0.632 0.097 0.550 498 Q N -2.143 117.635 119.800 -0.036 0.000 2.394 498 Q HA 0.244 4.584 4.340 0.000 0.000 0.273 498 Q C -2.193 173.840 176.000 0.055 0.000 1.089 498 Q CA -1.074 54.739 55.803 0.018 0.000 0.812 498 Q CB 4.165 32.929 28.738 0.043 0.000 1.353 498 Q HN -0.632 7.610 8.270 -0.048 0.000 0.438 499 R N 3.513 124.035 120.500 0.036 0.000 2.435 499 R HA 0.735 5.350 4.340 0.089 -0.221 0.308 499 R C -0.989 175.315 176.300 0.007 0.000 0.975 499 R CA -0.930 55.198 56.100 0.046 0.000 0.867 499 R CB 1.712 32.029 30.300 0.028 0.000 1.171 499 R HN 0.354 8.632 8.270 0.014 0.000 0.470 500 K N 6.201 126.614 120.400 0.023 0.000 2.270 500 K HA 0.235 4.435 4.320 -0.200 0.000 0.255 500 K C -1.916 174.520 176.600 -0.273 0.000 0.936 500 K CA -1.315 54.868 56.287 -0.173 0.000 0.809 500 K CB 2.940 35.290 32.500 -0.251 0.000 1.131 500 K HN 0.124 8.450 8.250 0.128 0.000 0.427 501 N N 3.522 121.953 118.700 -0.447 0.000 2.456 501 N HA 0.139 4.767 4.740 -0.186 0.000 0.288 501 N C -0.983 174.055 175.510 -0.787 0.000 1.059 501 N CA -0.305 52.508 53.050 -0.395 0.000 0.946 501 N CB 1.345 39.692 38.487 -0.233 0.000 1.150 501 N HN 0.208 8.337 8.380 -0.417 0.000 0.479 502 F N 3.538 123.075 119.950 -0.689 0.000 2.538 502 F HA 0.265 4.467 4.527 -0.541 0.000 0.325 502 F C -0.965 174.458 175.800 -0.629 0.000 1.066 502 F CA -1.490 55.969 58.000 -0.901 0.000 0.946 502 F CB 3.754 41.499 39.000 -2.092 0.000 1.199 502 F HN 0.917 8.892 8.300 -0.364 0.106 0.473 503 N N 2.523 121.145 118.700 -0.130 0.000 2.747 503 N HA 0.426 5.426 4.740 0.057 -0.226 0.262 503 N C -1.708 173.876 175.510 0.123 0.000 1.261 503 N CA -0.099 52.959 53.050 0.014 0.000 0.809 503 N CB 2.164 40.640 38.487 -0.018 0.000 1.450 503 N HN 0.133 8.476 8.380 -0.062 0.000 0.560 504 I N 1.218 121.926 120.570 0.230 0.000 3.279 504 I HA 0.494 4.768 4.170 0.174 0.000 0.315 504 I C -2.120 174.119 176.117 0.203 0.000 1.187 504 I CA -2.261 59.181 61.300 0.237 0.000 0.953 504 I CB 3.206 41.420 38.000 0.356 0.000 1.279 504 I HN 0.232 8.618 8.210 0.293 0.000 0.465 505 C N 1.338 120.731 119.300 0.155 0.000 2.388 505 C HA 0.424 5.110 4.460 0.117 -0.156 0.362 505 C C 0.113 175.171 174.990 0.113 0.000 1.266 505 C CA -1.268 57.820 59.018 0.118 0.000 2.028 505 C CB 1.040 28.829 27.740 0.083 0.000 2.440 505 C HN -0.036 8.282 8.230 0.146 0.000 0.547 506 L N 7.429 128.711 121.223 0.098 0.000 2.436 506 L HA 0.045 4.433 4.340 0.080 0.000 0.265 506 L C -0.428 176.470 176.870 0.047 0.000 1.168 506 L CA 0.416 55.301 54.840 0.075 0.000 0.815 506 L CB 0.420 42.521 42.059 0.069 0.000 1.109 506 L HN -0.168 8.120 8.230 0.097 0.000 0.462 507 E N 0.840 121.056 120.200 0.027 0.000 2.264 507 E HA 0.265 4.625 4.350 0.017 0.000 0.260 507 E C -0.594 176.008 176.600 0.002 0.000 0.961 507 E CA -1.286 55.120 56.400 0.010 0.000 0.834 507 E CB 2.862 32.559 29.700 -0.005 0.000 1.230 507 E HN 0.197 8.570 8.360 0.021 0.000 0.412 508 R N 0.517 121.015 120.500 -0.003 0.000 2.893 508 R HA -0.181 4.161 4.340 0.003 0.000 0.279 508 R C -0.714 175.567 176.300 -0.031 0.000 1.076 508 R CA 1.251 57.346 56.100 -0.008 0.000 1.203 508 R CB 0.538 30.833 30.300 -0.008 0.000 1.137 508 R HN 0.112 8.381 8.270 -0.002 0.000 0.541 509 V N 2.272 122.161 119.914 -0.042 0.000 2.737 509 V HA 0.222 4.290 4.120 -0.088 0.000 0.298 509 V C -1.712 174.324 176.094 -0.097 0.000 1.163 509 V CA -0.905 61.343 62.300 -0.087 0.000 0.925 509 V CB 1.768 33.516 31.823 -0.125 0.000 1.037 509 V HN 0.140 8.315 8.190 -0.026 0.000 0.433 510 I N 0.000 120.511 120.570 -0.098 0.000 2.984 510 I HA 0.000 4.129 4.170 -0.068 0.000 0.288 510 I CA 0.000 61.249 61.300 -0.085 0.000 1.566 510 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 510 I HN 0.000 8.153 8.210 -0.096 0.000 0.494