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 2y48_1_B DATA FIRST_RESID 308 DATA SEQUENCE RKPPKGMFLS QEDVEAVSAN ATAATTVLRQ LDMELVSVKR QIQNIKQTNS DATA SEQUENCE ALKEKLDGGI EPYRLPEVIQ KCNARWTTEE QLLAVQAIRK YGRDFQAISD DATA SEQUENCE VIGNKSVVQV KNFFVNYRRR FNIDEVLQEW EAE 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 308 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 308 R C 0.000 176.289 176.300 -0.019 0.000 0.893 308 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 308 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 309 K N 0.926 121.310 120.400 -0.027 0.000 2.512 309 K HA 0.538 4.857 4.320 -0.000 0.000 0.263 309 K C -2.527 174.042 176.600 -0.051 0.000 0.966 309 K CA -1.525 54.740 56.287 -0.038 0.000 0.851 309 K CB 1.993 34.468 32.500 -0.042 0.000 1.395 309 K HN -0.174 8.076 8.250 -0.000 0.000 0.440 310 P HA 0.070 4.490 4.420 -0.000 0.000 0.272 310 P C -2.523 174.719 177.300 -0.097 0.000 1.243 310 P CA -0.712 62.337 63.100 -0.086 0.000 0.803 310 P CB -0.286 31.337 31.700 -0.128 0.000 0.974 311 P HA 0.177 4.597 4.420 -0.000 0.000 0.272 311 P C -0.663 176.554 177.300 -0.139 0.000 1.240 311 P CA -0.185 62.861 63.100 -0.090 0.000 0.791 311 P CB 0.379 32.039 31.700 -0.067 0.000 0.978 312 K N 0.976 121.307 120.400 -0.115 0.000 2.402 312 K HA 0.382 4.702 4.320 -0.000 0.000 0.285 312 K C 1.235 177.738 176.600 -0.161 0.000 1.054 312 K CA 1.322 57.527 56.287 -0.137 0.000 1.001 312 K CB -0.953 31.500 32.500 -0.079 0.000 0.946 312 K HN 0.714 8.964 8.250 -0.000 0.000 0.473 313 G N 2.541 111.161 108.800 -0.300 0.000 2.175 313 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 313 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 313 G C -0.046 174.685 174.900 -0.282 0.000 0.982 313 G CA 0.033 44.982 45.100 -0.252 0.000 0.641 313 G HN 0.493 8.783 8.290 -0.000 0.000 0.527 314 M N 0.516 119.905 119.600 -0.353 0.000 2.233 314 M HA 0.769 5.249 4.480 -0.000 0.000 0.355 314 M C -0.798 175.245 176.300 -0.427 0.000 1.191 314 M CA -0.614 54.565 55.300 -0.202 0.000 1.101 314 M CB 0.482 33.017 32.600 -0.109 0.000 1.592 314 M HN 0.047 8.337 8.290 -0.000 0.000 0.461 315 F N 5.548 125.498 119.950 0.000 0.000 2.493 315 F HA 0.647 5.173 4.527 -0.000 0.000 0.329 315 F C -1.014 174.786 175.800 0.000 0.000 1.126 315 F CA -0.593 57.408 58.000 0.000 0.000 0.937 315 F CB 1.083 40.083 39.000 0.001 0.000 1.146 315 F HN 0.310 8.610 8.300 -0.000 0.000 0.442 316 L N 3.155 124.461 121.223 0.138 0.000 2.564 316 L HA 0.274 4.614 4.340 -0.000 0.000 0.259 316 L C -0.417 176.489 176.870 0.060 0.000 1.101 316 L CA -0.448 54.439 54.840 0.078 0.000 0.900 316 L CB 1.453 43.533 42.059 0.035 0.000 1.110 316 L HN 0.545 8.775 8.230 -0.000 0.000 0.468 317 S N 0.086 115.827 115.700 0.068 0.000 2.541 317 S HA 0.340 4.809 4.470 -0.000 0.000 0.283 317 S C 0.950 175.570 174.600 0.033 0.000 1.196 317 S CA -0.321 57.908 58.200 0.049 0.000 1.062 317 S CB 2.167 65.399 63.200 0.053 0.000 1.009 317 S HN 0.589 8.899 8.310 -0.000 0.000 0.502 318 Q N 2.131 121.945 119.800 0.024 0.000 2.103 318 Q HA -0.278 4.062 4.340 -0.000 0.000 0.213 318 Q C 1.868 177.879 176.000 0.017 0.000 1.008 318 Q CA 2.851 58.664 55.803 0.017 0.000 0.879 318 Q CB -0.695 28.051 28.738 0.013 0.000 0.946 318 Q HN 0.975 9.245 8.270 -0.000 0.000 0.413 319 E N -0.840 119.371 120.200 0.018 0.000 2.097 319 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 319 E C 1.146 177.755 176.600 0.016 0.000 1.000 319 E CA 1.661 58.070 56.400 0.016 0.000 0.804 319 E CB -0.169 29.541 29.700 0.016 0.000 0.740 319 E HN 0.491 8.851 8.360 -0.000 0.000 0.454 320 D N -0.151 120.262 120.400 0.022 0.000 2.234 320 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 320 D C 2.098 178.410 176.300 0.020 0.000 0.962 320 D CA 0.728 54.741 54.000 0.021 0.000 0.855 320 D CB 0.131 40.949 40.800 0.030 0.000 0.951 320 D HN 0.147 8.517 8.370 -0.000 0.000 0.500 321 V N 1.456 121.382 119.914 0.021 0.000 2.307 321 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 321 V C 2.199 178.301 176.094 0.013 0.000 1.045 321 V CA 1.551 63.862 62.300 0.018 0.000 1.024 321 V CB -0.665 31.168 31.823 0.017 0.000 0.651 321 V HN 0.155 8.345 8.190 -0.000 0.000 0.449 322 E N 0.848 121.055 120.200 0.012 0.000 2.160 322 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 322 E C 2.217 178.822 176.600 0.008 0.000 0.991 322 E CA 1.320 57.725 56.400 0.009 0.000 0.810 322 E CB -0.334 29.371 29.700 0.008 0.000 0.742 322 E HN 0.630 8.990 8.360 -0.000 0.000 0.466 323 A N 0.693 123.518 122.820 0.008 0.000 2.016 323 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 323 A C 2.090 179.678 177.584 0.006 0.000 1.162 323 A CA 0.603 52.644 52.037 0.007 0.000 0.662 323 A CB 0.240 19.244 19.000 0.006 0.000 0.812 323 A HN 0.115 8.265 8.150 -0.000 0.000 0.450 324 V N 0.728 120.646 119.914 0.008 0.000 3.444 324 V HA 0.045 4.165 4.120 -0.000 0.000 0.308 324 V C 1.656 177.754 176.094 0.007 0.000 1.371 324 V CA 1.201 63.505 62.300 0.008 0.000 1.141 324 V CB -0.296 31.533 31.823 0.010 0.000 1.037 324 V HN 0.723 8.913 8.190 -0.000 0.000 0.433 325 S N -0.402 115.302 115.700 0.007 0.000 2.631 325 S HA 0.241 4.711 4.470 -0.000 0.000 0.246 325 S C 1.832 176.435 174.600 0.005 0.000 1.068 325 S CA 0.590 58.793 58.200 0.006 0.000 0.995 325 S CB 0.315 63.519 63.200 0.007 0.000 0.944 325 S HN 0.387 8.697 8.310 -0.000 0.000 0.529 326 A N 2.371 125.194 122.820 0.005 0.000 2.245 326 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 326 A C 0.820 178.405 177.584 0.003 0.000 1.171 326 A CA 1.381 53.420 52.037 0.004 0.000 0.688 326 A CB -1.009 17.993 19.000 0.004 0.000 0.781 326 A HN 0.953 9.103 8.150 -0.000 0.000 0.479 327 N N -5.415 113.287 118.700 0.003 0.000 3.441 327 N HA 0.485 5.224 4.740 -0.000 0.000 0.313 327 N C 0.507 176.019 175.510 0.003 0.000 1.526 327 N CA -0.035 53.017 53.050 0.003 0.000 0.871 327 N CB 0.097 38.585 38.487 0.002 0.000 1.779 327 N HN 0.033 8.413 8.380 -0.000 0.000 0.529 328 A N -0.993 121.829 122.820 0.002 0.000 1.930 328 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 328 A C 1.309 178.894 177.584 0.002 0.000 1.175 328 A CA 2.303 54.341 52.037 0.002 0.000 0.627 328 A CB -1.059 17.943 19.000 0.002 0.000 0.815 328 A HN 0.921 9.071 8.150 -0.000 0.000 0.443 329 T N -4.583 109.972 114.554 0.002 0.000 3.275 329 T HA 0.547 4.897 4.350 -0.000 0.000 0.298 329 T C 1.112 175.813 174.700 0.002 0.000 0.988 329 T CA 0.514 62.615 62.100 0.002 0.000 0.936 329 T CB 0.322 69.191 68.868 0.001 0.000 1.159 329 T HN 0.475 8.715 8.240 -0.000 0.000 0.519 330 A N 0.942 123.764 122.820 0.002 0.000 2.225 330 A HA 0.445 4.765 4.320 -0.000 0.000 0.215 330 A C 2.326 179.912 177.584 0.002 0.000 1.164 330 A CA 1.254 53.292 52.037 0.002 0.000 0.710 330 A CB -0.847 18.154 19.000 0.003 0.000 0.780 330 A HN 0.746 8.896 8.150 -0.000 0.000 0.473 331 A N -0.082 122.740 122.820 0.003 0.000 1.831 331 A HA -0.018 4.302 4.320 -0.000 0.000 0.213 331 A C 2.389 179.974 177.584 0.002 0.000 1.223 331 A CA 2.108 54.147 52.037 0.003 0.000 0.604 331 A CB -1.365 17.637 19.000 0.004 0.000 0.878 331 A HN 0.643 8.793 8.150 -0.000 0.000 0.450 332 T N -2.631 111.924 114.554 0.002 0.000 2.915 332 T HA -0.089 4.260 4.350 -0.000 0.000 0.269 332 T C 1.775 176.475 174.700 -0.000 0.000 1.071 332 T CA 1.808 63.908 62.100 0.001 0.000 1.132 332 T CB -0.813 68.056 68.868 0.001 0.000 0.878 332 T HN 0.329 8.569 8.240 -0.000 0.000 0.479 333 T N 1.919 116.473 114.554 -0.000 0.000 2.595 333 T HA -0.092 4.258 4.350 -0.000 0.000 0.264 333 T C 2.102 176.801 174.700 -0.002 0.000 1.058 333 T CA 1.393 63.493 62.100 -0.001 0.000 1.166 333 T CB -0.764 68.104 68.868 -0.000 0.000 0.863 333 T HN 0.183 8.423 8.240 -0.000 0.000 0.415 334 V N 1.468 121.381 119.914 -0.002 0.000 2.380 334 V HA -0.116 4.004 4.120 -0.000 0.000 0.251 334 V C 2.316 178.407 176.094 -0.005 0.000 1.063 334 V CA 1.465 63.764 62.300 -0.003 0.000 1.055 334 V CB -0.494 31.328 31.823 -0.002 0.000 0.657 334 V HN 0.472 8.662 8.190 -0.000 0.000 0.455 335 L N -1.115 120.106 121.223 -0.004 0.000 2.552 335 L HA -0.038 4.302 4.340 -0.000 0.000 0.227 335 L C 2.496 179.363 176.870 -0.005 0.000 1.146 335 L CA 0.925 55.762 54.840 -0.005 0.000 0.858 335 L CB -0.419 41.639 42.059 -0.003 0.000 0.969 335 L HN 0.284 8.514 8.230 -0.000 0.000 0.451 336 R N -0.745 119.752 120.500 -0.004 0.000 2.123 336 R HA -0.041 4.298 4.340 -0.000 0.000 0.209 336 R C 2.100 178.397 176.300 -0.005 0.000 1.078 336 R CA 0.297 56.394 56.100 -0.004 0.000 1.028 336 R CB 0.113 30.411 30.300 -0.003 0.000 0.939 336 R HN 0.134 8.404 8.270 -0.000 0.000 0.463 337 Q N 0.733 120.530 119.800 -0.005 0.000 2.197 337 Q HA -0.126 4.213 4.340 -0.000 0.000 0.207 337 Q C 1.841 177.837 176.000 -0.008 0.000 0.984 337 Q CA 1.447 57.246 55.803 -0.006 0.000 0.869 337 Q CB -0.026 28.708 28.738 -0.006 0.000 0.906 337 Q HN 0.314 8.584 8.270 -0.000 0.000 0.426 338 L N -0.879 120.338 121.223 -0.010 0.000 2.162 338 L HA -0.068 4.271 4.340 -0.000 0.000 0.205 338 L C 1.502 178.365 176.870 -0.012 0.000 1.086 338 L CA 0.825 55.657 54.840 -0.013 0.000 0.778 338 L CB -0.282 41.767 42.059 -0.016 0.000 0.928 338 L HN 0.135 8.365 8.230 -0.000 0.000 0.446 339 D N -0.109 120.285 120.400 -0.010 0.000 2.218 339 D HA -0.159 4.481 4.640 -0.000 0.000 0.204 339 D C 2.265 178.561 176.300 -0.007 0.000 0.976 339 D CA 1.239 55.234 54.000 -0.008 0.000 0.853 339 D CB 0.146 40.942 40.800 -0.006 0.000 0.939 339 D HN 0.203 8.573 8.370 -0.000 0.000 0.481 340 M N -0.462 119.134 119.600 -0.007 0.000 2.276 340 M HA -0.023 4.456 4.480 -0.000 0.000 0.262 340 M C 1.936 178.231 176.300 -0.007 0.000 1.098 340 M CA 0.614 55.910 55.300 -0.006 0.000 1.167 340 M CB 0.112 32.709 32.600 -0.005 0.000 1.337 340 M HN -0.139 8.151 8.290 -0.000 0.000 0.446 341 E N 0.761 120.956 120.200 -0.008 0.000 2.208 341 E HA -0.254 4.095 4.350 -0.000 0.000 0.202 341 E C 1.893 178.487 176.600 -0.010 0.000 1.014 341 E CA 1.398 57.793 56.400 -0.009 0.000 0.819 341 E CB -0.345 29.349 29.700 -0.011 0.000 0.735 341 E HN 0.334 8.694 8.360 -0.000 0.000 0.469 342 L N -0.031 121.186 121.223 -0.011 0.000 1.993 342 L HA -0.130 4.209 4.340 -0.000 0.000 0.206 342 L C 2.502 179.367 176.870 -0.009 0.000 1.074 342 L CA 1.150 55.984 54.840 -0.011 0.000 0.746 342 L CB -0.753 41.299 42.059 -0.012 0.000 0.896 342 L HN -0.096 8.134 8.230 -0.000 0.000 0.435 343 V N -0.565 119.345 119.914 -0.007 0.000 2.277 343 V HA -0.402 3.718 4.120 -0.000 0.000 0.253 343 V C 2.873 178.963 176.094 -0.006 0.000 1.067 343 V CA 2.191 64.488 62.300 -0.006 0.000 1.047 343 V CB -0.626 31.194 31.823 -0.005 0.000 0.649 343 V HN 0.808 8.998 8.190 -0.000 0.000 0.447 344 S N -0.523 115.173 115.700 -0.006 0.000 2.365 344 S HA -0.220 4.250 4.470 -0.000 0.000 0.221 344 S C 1.911 176.508 174.600 -0.006 0.000 1.037 344 S CA 2.472 60.669 58.200 -0.005 0.000 1.060 344 S CB -0.624 62.573 63.200 -0.006 0.000 0.974 344 S HN 0.353 8.663 8.310 -0.000 0.000 0.427 345 V N 1.846 121.756 119.914 -0.007 0.000 2.688 345 V HA -0.129 3.990 4.120 -0.000 0.000 0.256 345 V C 2.632 178.722 176.094 -0.006 0.000 1.084 345 V CA 2.203 64.499 62.300 -0.007 0.000 1.103 345 V CB -0.840 30.978 31.823 -0.009 0.000 0.688 345 V HN 0.510 8.700 8.190 -0.000 0.000 0.480 346 K N 0.507 120.903 120.400 -0.006 0.000 2.076 346 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 346 K C 2.407 179.005 176.600 -0.004 0.000 1.051 346 K CA 1.167 57.451 56.287 -0.006 0.000 0.949 346 K CB -0.093 32.404 32.500 -0.006 0.000 0.726 346 K HN 0.583 8.833 8.250 -0.000 0.000 0.443 347 R N 0.382 120.879 120.500 -0.004 0.000 2.148 347 R HA -0.103 4.237 4.340 -0.000 0.000 0.223 347 R C 2.117 178.415 176.300 -0.003 0.000 1.088 347 R CA 1.367 57.465 56.100 -0.003 0.000 0.985 347 R CB -0.352 29.946 30.300 -0.003 0.000 0.880 347 R HN 0.194 8.464 8.270 -0.000 0.000 0.451 348 Q N 0.960 120.758 119.800 -0.004 0.000 2.096 348 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 348 Q C 2.077 178.075 176.000 -0.003 0.000 0.982 348 Q CA 1.821 57.622 55.803 -0.004 0.000 0.850 348 Q CB -0.073 28.662 28.738 -0.004 0.000 0.901 348 Q HN 0.500 8.770 8.270 -0.000 0.000 0.422 349 I N 0.440 121.007 120.570 -0.004 0.000 2.208 349 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 349 I C 2.549 178.664 176.117 -0.003 0.000 1.097 349 I CA 1.374 62.672 61.300 -0.003 0.000 1.363 349 I CB -0.123 37.875 38.000 -0.004 0.000 1.051 349 I HN 0.342 8.552 8.210 -0.000 0.000 0.413 350 Q N -0.062 119.737 119.800 -0.003 0.000 2.119 350 Q HA -0.210 4.130 4.340 -0.000 0.000 0.201 350 Q C 2.072 178.071 176.000 -0.002 0.000 0.972 350 Q CA 1.174 56.976 55.803 -0.002 0.000 0.847 350 Q CB -0.176 28.560 28.738 -0.002 0.000 0.903 350 Q HN 0.533 8.803 8.270 -0.000 0.000 0.433 351 N N 0.670 119.369 118.700 -0.002 0.000 2.058 351 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 351 N C 1.724 177.233 175.510 -0.002 0.000 1.037 351 N CA 0.981 54.030 53.050 -0.002 0.000 0.848 351 N CB -0.038 38.448 38.487 -0.002 0.000 1.021 351 N HN 0.224 8.604 8.380 -0.000 0.000 0.422 352 I N 0.831 121.400 120.570 -0.002 0.000 2.830 352 I HA -0.151 4.018 4.170 -0.000 0.000 0.263 352 I C 2.379 178.496 176.117 -0.001 0.000 1.230 352 I CA 0.535 61.834 61.300 -0.002 0.000 1.480 352 I CB 0.018 38.017 38.000 -0.002 0.000 1.095 352 I HN 0.142 8.352 8.210 -0.000 0.000 0.455 353 K N 0.466 120.865 120.400 -0.001 0.000 2.076 353 K HA -0.217 4.103 4.320 -0.000 0.000 0.204 353 K C 2.121 178.721 176.600 -0.000 0.000 1.051 353 K CA 1.150 57.437 56.287 -0.001 0.000 0.949 353 K CB 0.105 32.604 32.500 -0.001 0.000 0.726 353 K HN 0.130 8.380 8.250 -0.000 0.000 0.443 354 Q N 0.031 119.831 119.800 -0.000 0.000 2.020 354 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 354 Q C 1.809 177.809 176.000 0.000 0.000 0.982 354 Q CA 2.325 58.128 55.803 -0.000 0.000 0.838 354 Q CB -0.296 28.442 28.738 -0.000 0.000 0.899 354 Q HN 0.185 8.455 8.270 -0.000 0.000 0.423 355 T N 0.899 115.453 114.554 -0.000 0.000 2.597 355 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 355 T C 1.477 176.177 174.700 0.000 0.000 1.053 355 T CA 1.762 63.862 62.100 -0.000 0.000 1.165 355 T CB -0.506 68.361 68.868 -0.001 0.000 0.863 355 T HN 0.357 8.597 8.240 -0.000 0.000 0.427 356 N N 0.498 119.198 118.700 0.000 0.000 2.364 356 N HA -0.027 4.713 4.740 -0.000 0.000 0.183 356 N C 1.969 177.480 175.510 0.001 0.000 1.022 356 N CA 0.767 53.817 53.050 0.000 0.000 0.883 356 N CB -0.416 38.071 38.487 0.000 0.000 0.965 356 N HN 0.275 8.655 8.380 -0.000 0.000 0.438 357 S N -0.355 115.346 115.700 0.001 0.000 2.387 357 S HA 0.102 4.572 4.470 -0.000 0.000 0.226 357 S C 1.869 176.471 174.600 0.003 0.000 1.026 357 S CA 0.942 59.144 58.200 0.002 0.000 0.972 357 S CB -0.134 63.067 63.200 0.002 0.000 0.814 357 S HN 0.370 8.680 8.310 -0.000 0.000 0.477 358 A N 1.329 124.150 122.820 0.002 0.000 1.968 358 A HA 0.231 4.550 4.320 -0.000 0.000 0.217 358 A C 2.077 179.663 177.584 0.003 0.000 1.169 358 A CA 0.709 52.748 52.037 0.003 0.000 0.638 358 A CB -0.552 18.449 19.000 0.002 0.000 0.812 358 A HN 0.555 8.705 8.150 -0.000 0.000 0.446 359 L N -0.910 120.314 121.223 0.002 0.000 2.275 359 L HA -0.123 4.217 4.340 -0.000 0.000 0.215 359 L C 2.401 179.273 176.870 0.003 0.000 1.119 359 L CA 1.304 56.145 54.840 0.002 0.000 0.790 359 L CB -0.432 41.628 42.059 0.000 0.000 0.919 359 L HN 0.433 8.663 8.230 -0.000 0.000 0.443 360 K N -0.168 120.234 120.400 0.004 0.000 2.137 360 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 360 K C 1.918 178.522 176.600 0.008 0.000 1.052 360 K CA 0.589 56.879 56.287 0.006 0.000 0.961 360 K CB 0.157 32.660 32.500 0.005 0.000 0.741 360 K HN 0.222 8.472 8.250 -0.000 0.000 0.452 361 E N 0.889 121.093 120.200 0.007 0.000 2.204 361 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 361 E C 1.471 178.078 176.600 0.012 0.000 0.989 361 E CA 1.046 57.452 56.400 0.009 0.000 0.824 361 E CB 0.259 29.964 29.700 0.007 0.000 0.756 361 E HN 0.164 8.524 8.360 -0.000 0.000 0.477 362 K N -0.000 120.406 120.400 0.010 0.000 2.217 362 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 362 K C 1.652 178.261 176.600 0.015 0.000 1.051 362 K CA 0.466 56.759 56.287 0.011 0.000 0.952 362 K CB 0.174 32.678 32.500 0.006 0.000 0.736 362 K HN 0.145 8.395 8.250 -0.000 0.000 0.453 363 L N 1.168 122.399 121.223 0.014 0.000 2.627 363 L HA 0.047 4.387 4.340 -0.000 0.000 0.232 363 L C 0.030 176.915 176.870 0.026 0.000 1.150 363 L CA -0.193 54.658 54.840 0.018 0.000 0.917 363 L CB -0.274 41.792 42.059 0.012 0.000 1.104 363 L HN 0.073 8.303 8.230 -0.000 0.000 0.445 364 D N 0.279 120.694 120.400 0.026 0.000 2.343 364 D HA 0.361 5.001 4.640 -0.000 0.000 0.255 364 D C 1.075 177.397 176.300 0.036 0.000 1.187 364 D CA 1.235 55.251 54.000 0.026 0.000 0.875 364 D CB 0.891 41.703 40.800 0.020 0.000 1.136 364 D HN 0.247 8.617 8.370 -0.000 0.000 0.469 365 G N 2.187 111.009 108.800 0.035 0.000 2.231 365 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.206 365 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.206 365 G C 0.961 175.896 174.900 0.058 0.000 0.996 365 G CA 0.197 45.322 45.100 0.042 0.000 0.645 365 G HN 1.380 9.670 8.290 -0.000 0.000 0.498 366 G N 0.446 109.282 108.800 0.060 0.000 2.566 366 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.280 366 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.280 366 G C 0.825 175.797 174.900 0.121 0.000 1.225 366 G CA 1.350 46.491 45.100 0.067 0.000 0.966 366 G HN 1.947 10.237 8.290 -0.000 0.000 0.560 367 I N -2.468 118.182 120.570 0.133 0.000 3.654 367 I HA 0.509 4.679 4.170 -0.000 0.000 0.337 367 I C 1.240 177.498 176.117 0.235 0.000 1.568 367 I CA -0.066 61.386 61.300 0.253 0.000 1.115 367 I CB 0.895 38.983 38.000 0.146 0.000 1.300 367 I HN 0.221 8.431 8.210 -0.000 0.000 0.471 368 E N 2.376 122.645 120.200 0.116 0.000 2.106 368 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 368 E C -0.681 175.880 176.600 -0.066 0.000 0.984 368 E CA 1.175 57.590 56.400 0.026 0.000 0.806 368 E CB -1.465 28.237 29.700 0.004 0.000 0.750 368 E HN 0.513 8.873 8.360 -0.000 0.000 0.458 369 P HA 0.034 4.454 4.420 -0.000 0.000 0.258 369 P C -0.394 176.470 177.300 -0.728 0.000 1.403 369 P CA 0.539 63.345 63.100 -0.490 0.000 0.826 369 P CB -0.479 30.831 31.700 -0.650 0.000 1.414 370 Y N -2.230 118.072 120.300 0.004 0.000 2.728 370 Y HA 0.292 4.842 4.550 -0.000 0.000 0.256 370 Y C 0.947 176.850 175.900 0.005 0.000 1.112 370 Y CA -0.642 57.461 58.100 0.005 0.000 1.240 370 Y CB 0.387 38.850 38.460 0.006 0.000 1.337 370 Y HN -0.222 8.058 8.280 -0.000 0.000 0.559 371 R N 1.637 122.195 120.500 0.096 0.000 2.357 371 R HA 0.473 4.813 4.340 -0.000 0.000 0.296 371 R C -0.892 175.431 176.300 0.038 0.000 1.052 371 R CA -0.371 55.768 56.100 0.065 0.000 0.988 371 R CB 0.744 31.070 30.300 0.044 0.000 1.025 371 R HN 0.139 8.409 8.270 -0.000 0.000 0.469 372 L N 5.895 127.140 121.223 0.037 0.000 2.262 372 L HA 0.338 4.678 4.340 -0.000 0.000 0.288 372 L C -1.711 175.168 176.870 0.015 0.000 1.035 372 L CA -2.131 52.724 54.840 0.025 0.000 0.820 372 L CB 1.146 43.222 42.059 0.028 0.000 1.204 372 L HN 0.410 8.640 8.230 -0.000 0.000 0.424 373 P HA -0.143 4.277 4.420 -0.000 0.000 0.267 373 P C -0.263 177.039 177.300 0.003 0.000 1.175 373 P CA 0.058 63.161 63.100 0.004 0.000 0.763 373 P CB 0.418 32.118 31.700 0.001 0.000 0.795 374 E N 2.479 122.680 120.200 0.001 0.000 2.292 374 E HA 0.111 4.460 4.350 -0.000 0.000 0.265 374 E C -0.941 175.656 176.600 -0.003 0.000 1.093 374 E CA 0.013 56.413 56.400 -0.001 0.000 0.922 374 E CB -0.175 29.524 29.700 -0.001 0.000 1.001 374 E HN 0.095 8.455 8.360 -0.000 0.000 0.444 375 V N 7.337 127.248 119.914 -0.005 0.000 2.408 375 V HA 0.168 4.288 4.120 -0.000 0.000 0.267 375 V C 0.426 176.514 176.094 -0.011 0.000 1.047 375 V CA -0.332 61.964 62.300 -0.008 0.000 0.937 375 V CB 0.160 31.978 31.823 -0.008 0.000 0.999 375 V HN 0.606 8.796 8.190 -0.000 0.000 0.472 376 I N 3.507 124.070 120.570 -0.011 0.000 2.523 376 I HA 0.558 4.728 4.170 -0.000 0.000 0.281 376 I C 0.089 176.196 176.117 -0.017 0.000 1.126 376 I CA -0.425 60.867 61.300 -0.013 0.000 1.187 376 I CB 0.397 38.391 38.000 -0.011 0.000 1.478 376 I HN 0.734 8.944 8.210 -0.000 0.000 0.522 377 Q N 3.331 123.118 119.800 -0.021 0.000 2.301 377 Q HA 0.606 4.946 4.340 -0.000 0.000 0.267 377 Q C -1.143 174.838 176.000 -0.032 0.000 1.035 377 Q CA -1.041 54.746 55.803 -0.026 0.000 0.856 377 Q CB 2.120 30.841 28.738 -0.029 0.000 1.337 377 Q HN 0.410 8.680 8.270 -0.000 0.000 0.450 378 K N 1.276 121.656 120.400 -0.034 0.000 2.276 378 K HA 0.250 4.570 4.320 -0.000 0.000 0.285 378 K C -0.732 175.837 176.600 -0.052 0.000 1.062 378 K CA -0.653 55.612 56.287 -0.037 0.000 0.918 378 K CB 1.148 33.630 32.500 -0.031 0.000 1.055 378 K HN 0.591 8.841 8.250 -0.000 0.000 0.477 379 C N 4.341 123.608 119.300 -0.055 0.000 2.592 379 C HA -0.005 4.455 4.460 -0.000 0.000 0.408 379 C C 0.637 175.576 174.990 -0.086 0.000 1.436 379 C CA 0.005 58.978 59.018 -0.075 0.000 1.595 379 C CB -1.418 26.285 27.740 -0.062 0.000 2.487 379 C HN 0.751 8.981 8.230 -0.000 0.000 0.610 380 N N 2.583 121.208 118.700 -0.124 0.000 2.459 380 N HA 0.600 5.340 4.740 -0.000 0.000 0.288 380 N C 0.269 175.671 175.510 -0.180 0.000 1.186 380 N CA 0.134 53.106 53.050 -0.130 0.000 0.917 380 N CB 1.968 40.377 38.487 -0.130 0.000 1.219 380 N HN 0.681 9.061 8.380 -0.000 0.000 0.525 381 A N 1.472 124.207 122.820 -0.141 0.000 2.167 381 A HA 0.243 4.563 4.320 -0.000 0.000 0.208 381 A C 0.758 178.250 177.584 -0.153 0.000 1.198 381 A CA 0.131 52.087 52.037 -0.136 0.000 0.863 381 A CB 0.149 19.123 19.000 -0.044 0.000 0.904 381 A HN 0.600 8.750 8.150 -0.000 0.000 0.484 382 R N -0.667 119.766 120.500 -0.112 0.000 2.340 382 R HA 0.220 4.560 4.340 -0.000 0.000 0.300 382 R C -1.454 174.794 176.300 -0.088 0.000 1.069 382 R CA -0.354 55.734 56.100 -0.021 0.000 0.984 382 R CB 0.451 30.768 30.300 0.029 0.000 1.003 382 R HN 0.496 8.766 8.270 -0.000 0.000 0.459 383 W N 3.877 125.238 121.300 0.101 0.000 2.365 383 W HA 0.093 4.753 4.660 -0.000 0.000 0.371 383 W C 0.645 177.206 176.519 0.070 0.000 1.006 383 W CA -0.483 56.920 57.345 0.096 0.000 1.528 383 W CB 0.431 29.977 29.460 0.144 0.000 1.497 383 W HN 0.537 8.717 8.180 -0.000 0.000 0.367 384 T N -1.421 113.256 114.554 0.205 0.000 2.906 384 T HA -0.023 4.327 4.350 -0.000 0.000 0.320 384 T C 1.315 176.124 174.700 0.182 0.000 1.088 384 T CA 0.266 62.457 62.100 0.152 0.000 1.120 384 T CB 1.145 70.062 68.868 0.083 0.000 1.000 384 T HN 0.445 8.685 8.240 -0.000 0.000 0.550 385 T N 0.649 115.284 114.554 0.136 0.000 2.833 385 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 385 T C 1.731 176.488 174.700 0.095 0.000 1.054 385 T CA 1.517 63.691 62.100 0.124 0.000 1.135 385 T CB -0.501 68.423 68.868 0.093 0.000 0.869 385 T HN 0.922 9.162 8.240 -0.000 0.000 0.466 386 E N 1.834 122.079 120.200 0.076 0.000 2.070 386 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 386 E C 1.999 178.637 176.600 0.063 0.000 1.004 386 E CA 1.705 58.135 56.400 0.050 0.000 0.805 386 E CB -0.249 29.474 29.700 0.038 0.000 0.744 386 E HN 0.614 8.974 8.360 -0.000 0.000 0.451 387 E N 0.190 120.459 120.200 0.114 0.000 2.106 387 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 387 E C 2.328 179.063 176.600 0.224 0.000 0.984 387 E CA 1.366 57.866 56.400 0.166 0.000 0.806 387 E CB -0.006 29.812 29.700 0.198 0.000 0.750 387 E HN 0.420 8.780 8.360 -0.000 0.000 0.458 388 Q N 0.249 120.200 119.800 0.252 0.000 2.135 388 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 388 Q C 2.259 178.231 176.000 -0.046 0.000 0.981 388 Q CA 1.041 56.948 55.803 0.174 0.000 0.856 388 Q CB -0.111 28.787 28.738 0.267 0.000 0.902 388 Q HN 0.325 8.595 8.270 -0.000 0.000 0.425 389 L N 0.207 121.390 121.223 -0.066 0.000 2.044 389 L HA -0.163 4.176 4.340 -0.000 0.000 0.205 389 L C 2.336 179.136 176.870 -0.117 0.000 1.075 389 L CA 0.704 55.452 54.840 -0.153 0.000 0.747 389 L CB -0.376 41.624 42.059 -0.098 0.000 0.903 389 L HN 0.235 8.465 8.230 -0.000 0.000 0.435 390 L N -0.268 120.923 121.223 -0.053 0.000 2.021 390 L HA -0.314 4.026 4.340 -0.000 0.000 0.215 390 L C 2.885 179.713 176.870 -0.070 0.000 1.074 390 L CA 1.515 56.333 54.840 -0.036 0.000 0.760 390 L CB -0.811 41.247 42.059 -0.001 0.000 0.889 390 L HN 0.310 8.540 8.230 -0.000 0.000 0.433 391 A N -0.321 122.422 122.820 -0.128 0.000 1.851 391 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 391 A C 2.296 179.738 177.584 -0.237 0.000 1.195 391 A CA 2.126 54.003 52.037 -0.267 0.000 0.622 391 A CB -1.102 17.487 19.000 -0.684 0.000 0.831 391 A HN 0.189 8.339 8.150 -0.000 0.000 0.444 392 V N 0.165 119.934 119.914 -0.241 0.000 2.370 392 V HA -0.369 3.751 4.120 -0.000 0.000 0.252 392 V C 2.674 178.691 176.094 -0.129 0.000 1.068 392 V CA 2.490 64.668 62.300 -0.203 0.000 1.061 392 V CB -0.893 30.715 31.823 -0.358 0.000 0.656 392 V HN 0.667 8.857 8.190 -0.000 0.000 0.455 393 Q N -0.842 118.893 119.800 -0.108 0.000 2.137 393 Q HA -0.033 4.307 4.340 -0.000 0.000 0.198 393 Q C 2.445 178.434 176.000 -0.018 0.000 0.960 393 Q CA 1.316 57.084 55.803 -0.059 0.000 0.847 393 Q CB -0.334 28.376 28.738 -0.047 0.000 0.915 393 Q HN 0.671 8.941 8.270 -0.000 0.000 0.448 394 A N 1.083 123.912 122.820 0.014 0.000 1.940 394 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 394 A C 2.022 179.682 177.584 0.127 0.000 1.176 394 A CA 1.154 53.278 52.037 0.146 0.000 0.631 394 A CB -0.593 18.472 19.000 0.109 0.000 0.814 394 A HN 0.286 8.436 8.150 -0.000 0.000 0.446 395 I N -1.148 119.424 120.570 0.005 0.000 2.163 395 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 395 I C 2.578 178.670 176.117 -0.043 0.000 1.081 395 I CA 1.648 62.935 61.300 -0.022 0.000 1.353 395 I CB -0.211 37.753 38.000 -0.059 0.000 1.054 395 I HN 0.278 8.488 8.210 -0.000 0.000 0.407 396 R N 1.528 122.027 120.500 -0.003 0.000 2.261 396 R HA -0.174 4.165 4.340 -0.000 0.000 0.236 396 R C 1.860 178.226 176.300 0.109 0.000 1.141 396 R CA 1.625 57.761 56.100 0.060 0.000 1.001 396 R CB -0.281 30.035 30.300 0.027 0.000 0.866 396 R HN 0.241 8.511 8.270 -0.000 0.000 0.468 397 K N -1.826 118.549 120.400 -0.041 0.000 2.438 397 K HA 0.052 4.372 4.320 -0.000 0.000 0.206 397 K C -0.363 175.966 176.600 -0.452 0.000 1.081 397 K CA 0.141 56.310 56.287 -0.197 0.000 1.053 397 K CB 0.679 32.932 32.500 -0.412 0.000 0.908 397 K HN 0.181 8.431 8.250 -0.000 0.000 0.556 398 Y N -0.961 119.232 120.300 -0.177 0.000 2.825 398 Y HA 0.204 4.754 4.550 -0.000 0.000 0.259 398 Y C 1.071 176.382 175.900 -0.981 0.000 1.113 398 Y CA -0.098 57.802 58.100 -0.334 0.000 1.241 398 Y CB 0.829 39.185 38.460 -0.172 0.000 1.331 398 Y HN 0.183 8.463 8.280 -0.000 0.000 0.570 399 G N 1.733 109.476 108.800 -1.761 0.000 2.699 399 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.351 399 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.351 399 G C 1.406 175.847 174.900 -0.765 0.000 1.191 399 G CA 1.447 45.466 45.100 -1.802 0.000 0.953 399 G HN 0.425 8.715 8.290 -0.000 0.000 0.557 400 R N 0.818 120.826 120.500 -0.821 0.000 2.397 400 R HA 0.168 4.508 4.340 -0.000 0.000 0.241 400 R C 0.331 175.957 176.300 -1.125 0.000 0.914 400 R CA 0.253 55.833 56.100 -0.867 0.000 1.071 400 R CB 0.298 30.173 30.300 -0.709 0.000 1.116 400 R HN 0.431 8.701 8.270 -0.000 0.000 0.524 401 D N 0.913 120.931 120.400 -0.636 0.000 2.542 401 D HA -0.091 4.549 4.640 -0.000 0.000 0.242 401 D C 0.481 176.594 176.300 -0.312 0.000 1.207 401 D CA 0.046 53.795 54.000 -0.417 0.000 1.172 401 D CB -0.174 40.502 40.800 -0.207 0.000 1.126 401 D HN 0.017 8.387 8.370 -0.000 0.000 0.500 402 F N 1.109 121.015 119.950 -0.074 0.000 2.307 402 F HA -0.161 4.366 4.527 -0.000 0.000 0.301 402 F C 2.375 178.155 175.800 -0.034 0.000 1.076 402 F CA 0.578 58.565 58.000 -0.023 0.000 1.383 402 F CB -0.584 38.400 39.000 -0.027 0.000 1.055 402 F HN 0.328 8.628 8.300 -0.000 0.000 0.526 403 Q N 1.007 120.850 119.800 0.072 0.000 2.049 403 Q HA -0.033 4.306 4.340 -0.000 0.000 0.198 403 Q C 2.257 178.216 176.000 -0.068 0.000 0.971 403 Q CA 1.789 57.601 55.803 0.015 0.000 0.833 403 Q CB -0.673 28.062 28.738 -0.005 0.000 0.896 403 Q HN 0.270 8.540 8.270 -0.000 0.000 0.434 404 A N 0.916 123.633 122.820 -0.172 0.000 1.841 404 A HA -0.190 4.129 4.320 -0.000 0.000 0.216 404 A C 2.197 179.586 177.584 -0.325 0.000 1.199 404 A CA 1.808 53.622 52.037 -0.373 0.000 0.621 404 A CB -1.107 17.466 19.000 -0.712 0.000 0.835 404 A HN 0.490 8.640 8.150 -0.000 0.000 0.445 405 I N -0.173 120.265 120.570 -0.220 0.000 2.113 405 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 405 I C 2.853 178.959 176.117 -0.018 0.000 1.057 405 I CA 1.978 63.244 61.300 -0.057 0.000 1.314 405 I CB -0.548 37.506 38.000 0.090 0.000 1.022 405 I HN 0.494 8.704 8.210 -0.000 0.000 0.408 406 S N 0.399 116.111 115.700 0.020 0.000 2.400 406 S HA -0.223 4.247 4.470 -0.000 0.000 0.232 406 S C 1.630 176.213 174.600 -0.029 0.000 1.025 406 S CA 1.921 60.130 58.200 0.015 0.000 0.993 406 S CB -0.332 62.890 63.200 0.036 0.000 0.808 406 S HN 0.394 8.704 8.310 -0.000 0.000 0.478 407 D N 0.548 120.914 120.400 -0.057 0.000 2.120 407 D HA 0.005 4.644 4.640 -0.000 0.000 0.202 407 D C 2.186 178.454 176.300 -0.054 0.000 0.972 407 D CA 0.970 54.934 54.000 -0.061 0.000 0.837 407 D CB -0.663 40.089 40.800 -0.080 0.000 0.989 407 D HN 0.302 8.672 8.370 -0.000 0.000 0.469 408 V N 1.768 121.642 119.914 -0.067 0.000 2.255 408 V HA -0.239 3.880 4.120 -0.000 0.000 0.247 408 V C 2.562 178.649 176.094 -0.011 0.000 1.051 408 V CA 1.297 63.583 62.300 -0.024 0.000 1.018 408 V CB -0.384 31.444 31.823 0.007 0.000 0.641 408 V HN 0.182 8.372 8.190 -0.000 0.000 0.445 409 I N -0.506 120.055 120.570 -0.015 0.000 2.286 409 I HA -0.090 4.080 4.170 -0.000 0.000 0.248 409 I C 2.140 178.234 176.117 -0.037 0.000 1.115 409 I CA 1.346 62.636 61.300 -0.017 0.000 1.392 409 I CB -0.646 37.347 38.000 -0.011 0.000 1.065 409 I HN 0.549 8.759 8.210 -0.000 0.000 0.418 410 G N 1.419 110.193 108.800 -0.043 0.000 2.812 410 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.219 410 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.219 410 G C 0.580 175.442 174.900 -0.063 0.000 1.275 410 G CA 0.362 45.435 45.100 -0.045 0.000 0.769 410 G HN 0.495 8.785 8.290 -0.000 0.000 0.527 411 N N 0.559 119.204 118.700 -0.093 0.000 2.535 411 N HA 0.380 5.119 4.740 -0.000 0.000 0.294 411 N C -0.247 175.148 175.510 -0.190 0.000 1.408 411 N CA -0.162 52.815 53.050 -0.121 0.000 0.927 411 N CB 0.553 38.972 38.487 -0.113 0.000 1.276 411 N HN 0.420 8.800 8.380 -0.000 0.000 0.505 412 K N 0.084 120.380 120.400 -0.172 0.000 2.469 412 K HA 0.370 4.689 4.320 -0.000 0.000 0.254 412 K C -0.582 175.969 176.600 -0.082 0.000 0.939 412 K CA -0.483 55.681 56.287 -0.205 0.000 0.812 412 K CB 2.242 34.548 32.500 -0.322 0.000 1.301 412 K HN 0.321 8.571 8.250 -0.000 0.000 0.433 413 S N -0.621 115.047 115.700 -0.052 0.000 2.654 413 S HA 0.218 4.688 4.470 -0.000 0.000 0.283 413 S C 1.419 176.038 174.600 0.032 0.000 1.180 413 S CA -0.802 57.392 58.200 -0.010 0.000 1.021 413 S CB 1.130 64.321 63.200 -0.015 0.000 1.018 413 S HN 0.261 8.571 8.310 -0.000 0.000 0.532 414 V N 1.737 121.672 119.914 0.035 0.000 2.527 414 V HA -0.161 3.959 4.120 -0.000 0.000 0.255 414 V C 2.206 178.293 176.094 -0.010 0.000 1.081 414 V CA 1.869 64.200 62.300 0.053 0.000 1.092 414 V CB -1.299 30.556 31.823 0.053 0.000 0.673 414 V HN 0.782 8.972 8.190 -0.000 0.000 0.470 415 V N -0.653 119.257 119.914 -0.007 0.000 2.446 415 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 415 V C 2.438 178.565 176.094 0.056 0.000 1.039 415 V CA 1.840 64.124 62.300 -0.026 0.000 1.045 415 V CB 0.070 31.884 31.823 -0.016 0.000 0.681 415 V HN 0.556 8.746 8.190 -0.000 0.000 0.459 416 Q N -0.330 119.541 119.800 0.117 0.000 2.096 416 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 416 Q C 2.234 178.513 176.000 0.465 0.000 0.982 416 Q CA 2.281 58.240 55.803 0.260 0.000 0.850 416 Q CB -0.371 28.465 28.738 0.163 0.000 0.901 416 Q HN 0.607 8.877 8.270 -0.000 0.000 0.422 417 V N 1.345 121.483 119.914 0.373 0.000 2.332 417 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 417 V C 2.144 178.524 176.094 0.477 0.000 1.055 417 V CA 1.779 64.352 62.300 0.455 0.000 1.038 417 V CB -0.485 31.547 31.823 0.349 0.000 0.651 417 V HN 0.306 8.496 8.190 -0.000 0.000 0.450 418 K N -0.046 120.410 120.400 0.094 0.000 2.026 418 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 418 K C 2.092 178.786 176.600 0.157 0.000 1.048 418 K CA 1.480 57.659 56.287 -0.180 0.000 0.929 418 K CB -0.341 31.842 32.500 -0.528 0.000 0.713 418 K HN 0.530 8.780 8.250 -0.000 0.000 0.439 419 N N 0.467 119.278 118.700 0.186 0.000 2.120 419 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 419 N C 1.819 177.483 175.510 0.255 0.000 1.024 419 N CA 1.022 54.187 53.050 0.192 0.000 0.852 419 N CB -0.245 38.355 38.487 0.188 0.000 1.003 419 N HN 0.078 8.458 8.380 -0.000 0.000 0.424 420 F N 1.569 121.651 119.950 0.219 0.000 2.115 420 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 420 F C 1.894 177.738 175.800 0.074 0.000 1.092 420 F CA 1.406 59.454 58.000 0.080 0.000 1.245 420 F CB -0.526 38.384 39.000 -0.151 0.000 0.995 420 F HN -0.087 8.213 8.300 -0.000 0.000 0.481 421 F N -0.269 119.864 119.950 0.305 0.000 2.202 421 F HA -0.231 4.296 4.527 -0.000 0.000 0.301 421 F C 2.159 177.987 175.800 0.047 0.000 1.082 421 F CA 1.667 59.796 58.000 0.216 0.000 1.313 421 F CB -0.766 38.367 39.000 0.222 0.000 1.024 421 F HN -0.131 8.169 8.300 -0.000 0.000 0.495 422 V N -0.836 119.176 119.914 0.164 0.000 2.426 422 V HA -0.150 3.970 4.120 -0.000 0.000 0.242 422 V C 1.949 177.963 176.094 -0.134 0.000 1.036 422 V CA 1.372 63.687 62.300 0.026 0.000 1.044 422 V CB -0.759 31.075 31.823 0.018 0.000 0.688 422 V HN 0.227 8.417 8.190 -0.000 0.000 0.462 423 N N 0.088 118.641 118.700 -0.244 0.000 2.166 423 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 423 N C 1.532 176.536 175.510 -0.843 0.000 1.019 423 N CA 1.765 54.486 53.050 -0.548 0.000 0.856 423 N CB -0.307 37.767 38.487 -0.688 0.000 0.993 423 N HN 0.626 9.006 8.380 -0.000 0.000 0.426 424 Y N 0.077 120.007 120.300 -0.617 0.000 2.445 424 Y HA 0.307 4.857 4.550 -0.000 0.000 0.247 424 Y C 2.023 177.645 175.900 -0.463 0.000 1.129 424 Y CA -0.589 57.058 58.100 -0.756 0.000 1.251 424 Y CB 0.078 37.723 38.460 -1.359 0.000 1.176 424 Y HN -0.122 8.158 8.280 -0.000 0.000 0.522 425 R N 1.139 121.534 120.500 -0.175 0.000 2.196 425 R HA -0.289 4.050 4.340 -0.000 0.000 0.259 425 R C 1.851 178.130 176.300 -0.034 0.000 1.154 425 R CA 2.228 58.301 56.100 -0.046 0.000 0.976 425 R CB -0.031 30.266 30.300 -0.005 0.000 0.888 425 R HN 0.311 8.581 8.270 -0.000 0.000 0.453 426 R N -0.540 119.907 120.500 -0.088 0.000 2.055 426 R HA -0.011 4.328 4.340 -0.000 0.000 0.226 426 R C 2.439 178.712 176.300 -0.045 0.000 1.135 426 R CA 1.342 57.406 56.100 -0.059 0.000 0.959 426 R CB -0.269 29.981 30.300 -0.082 0.000 0.854 426 R HN 0.295 8.565 8.270 -0.000 0.000 0.431 427 R N -0.226 120.201 120.500 -0.121 0.000 2.148 427 R HA -0.022 4.318 4.340 -0.000 0.000 0.227 427 R C 0.610 176.958 176.300 0.080 0.000 1.103 427 R CA 0.806 56.837 56.100 -0.114 0.000 0.983 427 R CB 0.094 30.224 30.300 -0.285 0.000 0.874 427 R HN 0.097 8.367 8.270 -0.000 0.000 0.451 428 F N 1.036 120.972 119.950 -0.024 0.000 2.850 428 F HA 0.224 4.751 4.527 -0.000 0.000 0.306 428 F C -0.108 175.686 175.800 -0.009 0.000 1.162 428 F CA -1.947 56.038 58.000 -0.024 0.000 1.327 428 F CB -0.847 38.127 39.000 -0.042 0.000 0.953 428 F HN -0.125 8.175 8.300 -0.000 0.000 0.507 429 N N 1.026 119.825 118.700 0.165 0.000 2.730 429 N HA -0.256 4.483 4.740 -0.000 0.000 0.266 429 N C 1.310 176.884 175.510 0.107 0.000 0.949 429 N CA 0.414 53.526 53.050 0.104 0.000 0.829 429 N CB -1.142 37.394 38.487 0.082 0.000 0.916 429 N HN 0.442 8.822 8.380 -0.000 0.000 0.558 430 I N -1.095 119.546 120.570 0.117 0.000 2.567 430 I HA -0.246 3.924 4.170 -0.000 0.000 0.257 430 I C 1.692 177.892 176.117 0.138 0.000 1.184 430 I CA 0.871 62.245 61.300 0.122 0.000 1.451 430 I CB -0.163 37.905 38.000 0.113 0.000 1.089 430 I HN 0.208 8.418 8.210 -0.000 0.000 0.441 431 D N 1.279 121.750 120.400 0.118 0.000 2.087 431 D HA -0.200 4.439 4.640 -0.000 0.000 0.192 431 D C 2.108 178.470 176.300 0.103 0.000 0.993 431 D CA 1.403 55.469 54.000 0.110 0.000 0.828 431 D CB -0.154 40.696 40.800 0.083 0.000 0.968 431 D HN 0.312 8.682 8.370 -0.000 0.000 0.448 432 E N -0.262 119.989 120.200 0.085 0.000 2.070 432 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 432 E C 2.217 178.870 176.600 0.088 0.000 1.004 432 E CA 0.944 57.390 56.400 0.076 0.000 0.805 432 E CB 0.071 29.808 29.700 0.060 0.000 0.744 432 E HN 0.053 8.413 8.360 -0.000 0.000 0.451 433 V N 1.123 121.093 119.914 0.094 0.000 2.255 433 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 433 V C 2.372 178.555 176.094 0.148 0.000 1.051 433 V CA 1.630 63.989 62.300 0.099 0.000 1.018 433 V CB -0.497 31.372 31.823 0.077 0.000 0.641 433 V HN 0.307 8.497 8.190 -0.000 0.000 0.445 434 L N 0.312 121.636 121.223 0.168 0.000 2.079 434 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 434 L C 2.835 179.855 176.870 0.249 0.000 1.081 434 L CA 2.098 57.071 54.840 0.222 0.000 0.752 434 L CB -0.537 41.653 42.059 0.219 0.000 0.896 434 L HN 0.583 8.812 8.230 -0.000 0.000 0.433 435 Q N -0.450 119.453 119.800 0.172 0.000 2.297 435 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 435 Q C 1.516 177.585 176.000 0.115 0.000 0.962 435 Q CA 1.168 57.052 55.803 0.135 0.000 0.879 435 Q CB -0.104 28.690 28.738 0.093 0.000 0.947 435 Q HN 0.522 8.792 8.270 -0.000 0.000 0.462 436 E N -0.085 120.190 120.200 0.125 0.000 2.285 436 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 436 E C 1.321 177.994 176.600 0.122 0.000 0.997 436 E CA 0.505 56.962 56.400 0.094 0.000 0.845 436 E CB -0.119 29.628 29.700 0.078 0.000 0.782 436 E HN 0.554 8.914 8.360 -0.000 0.000 0.491 437 W N 2.362 123.668 121.300 0.009 0.000 2.519 437 W HA -0.062 4.598 4.660 -0.000 0.000 0.266 437 W C 1.596 178.115 176.519 -0.001 0.000 1.253 437 W CA 0.981 58.325 57.345 -0.000 0.000 1.274 437 W CB 0.260 29.730 29.460 0.015 0.000 1.114 437 W HN -0.005 8.175 8.180 -0.000 0.000 0.596 438 E N -0.004 120.207 120.200 0.018 0.000 2.051 438 E HA -0.091 4.259 4.350 -0.000 0.000 0.189 438 E C 2.233 178.716 176.600 -0.196 0.000 0.979 438 E CA 1.131 57.443 56.400 -0.147 0.000 0.803 438 E CB -0.511 29.210 29.700 0.034 0.000 0.761 438 E HN 0.173 8.533 8.360 -0.000 0.000 0.451 439 A N 1.054 123.812 122.820 -0.103 0.000 2.272 439 A HA -0.140 4.180 4.320 -0.000 0.000 0.213 439 A C 0.640 178.141 177.584 -0.138 0.000 1.183 439 A CA 0.937 52.917 52.037 -0.095 0.000 0.719 439 A CB -0.281 18.692 19.000 -0.046 0.000 0.771 439 A HN 0.160 8.310 8.150 -0.000 0.000 0.484 440 E N 0.000 120.061 120.200 -0.231 0.000 2.725 440 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 440 E CA 0.000 56.254 56.400 -0.244 0.000 0.976 440 E CB 0.000 29.550 29.700 -0.250 0.000 0.812 440 E HN 0.000 8.360 8.360 -0.000 0.000 0.440