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 1whn_1_A DATA FIRST_RESID 343 DATA SEQUENCE GSSGSSGSGI IKMAIRFDRR AYPPQITPKM CLLEWCRREK LPQPVYETVQ DATA SEQUENCE RTIDRMFCSV VTVAEQKYQS TLWDKSKKLA EQTAAIVCLR SQGLPEGRLG DATA SEQUENCE EESPSLNKRK REAPDQDPGG PRSGPSSG 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 343 G HA2 0.000 nan 3.960 nan 0.000 0.244 343 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 343 G C 0.000 174.912 174.900 0.020 0.000 0.946 343 G CA 0.000 45.112 45.100 0.020 0.000 0.502 344 S N 0.570 116.283 115.700 0.022 0.000 2.569 344 S HA 0.020 4.505 4.470 0.024 0.000 0.274 344 S C 1.056 175.665 174.600 0.016 0.000 1.353 344 S CA 0.150 58.363 58.200 0.021 0.000 1.023 344 S CB 0.781 63.994 63.200 0.022 0.000 0.876 344 S HN 0.072 8.395 8.310 0.022 0.000 0.540 345 S N 2.382 118.091 115.700 0.015 0.000 2.388 345 S HA -0.061 4.415 4.470 0.010 0.000 0.223 345 S C 0.625 175.230 174.600 0.009 0.000 1.034 345 S CA 0.499 58.705 58.200 0.011 0.000 0.963 345 S CB 0.584 63.789 63.200 0.009 0.000 0.827 345 S HN 0.284 8.604 8.310 0.017 0.000 0.481 346 G N 0.888 109.694 108.800 0.010 0.000 2.423 346 G HA2 -0.096 3.868 3.960 0.007 0.000 0.234 346 G HA3 -0.096 3.868 3.960 0.006 0.000 0.234 346 G C -1.052 173.852 174.900 0.006 0.000 2.480 346 G CA -0.783 44.322 45.100 0.007 0.000 0.953 346 G HN -0.190 8.108 8.290 0.012 0.000 0.575 347 S N 3.656 119.360 115.700 0.007 0.000 2.559 347 S HA -0.050 4.425 4.470 0.008 0.000 0.282 347 S C 0.439 175.039 174.600 -0.000 0.000 1.336 347 S CA 0.942 59.145 58.200 0.004 0.000 1.037 347 S CB 0.613 63.814 63.200 0.001 0.000 0.853 347 S HN -0.113 8.202 8.310 0.008 0.000 0.523 348 S N 2.730 118.429 115.700 -0.001 0.000 2.567 348 S HA 0.083 4.552 4.470 -0.002 0.000 0.262 348 S C -0.589 174.006 174.600 -0.008 0.000 1.237 348 S CA -0.703 57.496 58.200 -0.003 0.000 1.093 348 S CB -1.146 62.055 63.200 0.001 0.000 1.095 348 S HN 0.476 8.786 8.310 0.000 0.000 0.489 349 G N 2.695 111.488 108.800 -0.011 0.000 2.380 349 G HA2 -0.174 3.779 3.960 -0.013 0.000 0.250 349 G HA3 -0.174 3.774 3.960 -0.020 0.000 0.250 349 G C -1.608 173.277 174.900 -0.024 0.000 1.578 349 G CA -0.254 44.836 45.100 -0.017 0.000 0.974 349 G HN -0.429 7.855 8.290 -0.010 0.000 0.680 350 S N 4.513 120.200 115.700 -0.022 0.000 2.405 350 S HA 0.223 4.677 4.470 -0.026 0.000 0.291 350 S C 0.278 174.857 174.600 -0.034 0.000 1.137 350 S CA -0.003 58.182 58.200 -0.025 0.000 1.061 350 S CB 0.103 63.293 63.200 -0.017 0.000 1.001 350 S HN 0.290 8.590 8.310 -0.017 0.000 0.507 351 G N 6.429 115.200 108.800 -0.048 0.000 1.929 351 G HA2 -0.195 3.729 3.960 -0.060 0.000 0.219 351 G HA3 -0.195 3.734 3.960 -0.053 0.000 0.219 351 G C -1.603 173.238 174.900 -0.097 0.000 2.200 351 G CA -0.366 44.696 45.100 -0.062 0.000 1.552 351 G HN 0.041 8.301 8.290 -0.050 0.000 0.498 352 I N 3.856 124.369 120.570 -0.096 0.000 2.315 352 I HA -0.020 4.034 4.170 -0.193 0.000 0.291 352 I C -0.402 175.645 176.117 -0.117 0.000 1.006 352 I CA -0.568 60.652 61.300 -0.134 0.000 1.265 352 I CB 0.728 38.663 38.000 -0.109 0.000 1.387 352 I HN -0.142 8.025 8.210 -0.071 0.000 0.475 353 I N 9.284 129.757 120.570 -0.162 0.000 2.389 353 I HA -0.130 4.007 4.170 -0.056 0.000 0.295 353 I C -0.922 175.175 176.117 -0.033 0.000 1.117 353 I CA 0.254 61.505 61.300 -0.082 0.000 1.317 353 I CB -0.786 37.179 38.000 -0.058 0.000 1.431 353 I HN -0.063 7.984 8.210 -0.272 0.000 0.521 354 K N 7.602 127.987 120.400 -0.025 0.000 2.172 354 K HA 0.747 5.321 4.320 -0.022 -0.267 0.276 354 K C -0.981 175.620 176.600 0.002 0.000 1.013 354 K CA -1.031 55.247 56.287 -0.016 0.000 0.913 354 K CB 1.512 34.001 32.500 -0.020 0.000 1.055 354 K HN -0.058 8.176 8.250 -0.027 0.000 0.461 355 M N 1.358 120.961 119.600 0.004 0.000 2.520 355 M HA 0.307 4.793 4.480 0.010 0.000 0.283 355 M C -2.317 173.987 176.300 0.006 0.000 1.237 355 M CA -0.766 54.539 55.300 0.009 0.000 0.885 355 M CB 4.523 37.133 32.600 0.017 0.000 1.727 355 M HN -0.417 7.870 8.290 -0.005 0.000 0.468 356 A N 4.795 127.623 122.820 0.012 0.000 2.376 356 A HA 0.427 4.758 4.320 0.019 0.000 0.298 356 A C -1.241 176.355 177.584 0.019 0.000 1.271 356 A CA -0.271 51.777 52.037 0.018 0.000 0.926 356 A CB -0.438 18.574 19.000 0.021 0.000 1.141 356 A HN 0.342 8.499 8.150 0.012 0.000 0.539 357 I N 2.420 123.004 120.570 0.023 0.000 2.752 357 I HA 0.255 4.445 4.170 0.033 0.000 0.295 357 I C -2.218 173.931 176.117 0.053 0.000 1.219 357 I CA -0.965 60.355 61.300 0.033 0.000 1.030 357 I CB 4.281 42.297 38.000 0.028 0.000 1.259 357 I HN -0.602 7.620 8.210 0.019 0.000 0.423 358 R N 3.664 124.206 120.500 0.069 0.000 2.468 358 R HA 0.180 4.590 4.340 0.116 0.000 0.302 358 R C -1.162 175.213 176.300 0.125 0.000 1.041 358 R CA -1.806 54.352 56.100 0.097 0.000 0.899 358 R CB 0.671 31.012 30.300 0.069 0.000 1.167 358 R HN -0.044 8.260 8.270 0.058 0.000 0.483 359 F N 5.484 125.460 119.950 0.043 0.000 2.500 359 F HA -0.266 4.305 4.527 0.073 0.000 0.409 359 F C -1.170 174.677 175.800 0.080 0.000 0.982 359 F CA 1.126 59.162 58.000 0.060 0.000 1.163 359 F CB 0.796 39.820 39.000 0.041 0.000 0.942 359 F HN -0.335 8.142 8.300 0.295 0.000 0.535 360 D N 10.717 130.783 120.400 -0.557 0.000 2.461 360 D HA 0.216 4.544 4.640 -0.520 0.000 0.240 360 D C 0.186 176.073 176.300 -0.688 0.000 1.094 360 D CA -0.769 52.906 54.000 -0.541 0.000 0.868 360 D CB 0.846 41.525 40.800 -0.202 0.000 1.062 360 D HN 0.164 8.414 8.370 -0.200 0.000 0.530 361 R N 4.461 124.440 120.500 -0.868 0.000 2.097 361 R HA -0.463 3.668 4.340 -0.349 0.000 0.236 361 R C 1.677 177.905 176.300 -0.120 0.000 1.135 361 R CA 3.594 59.454 56.100 -0.400 0.000 0.934 361 R CB -0.065 30.139 30.300 -0.160 0.000 0.846 361 R HN 0.519 8.264 8.270 -0.875 0.000 0.431 362 R N -1.262 119.161 120.500 -0.130 0.000 2.226 362 R HA -0.234 4.077 4.340 -0.049 0.000 0.246 362 R C 0.861 177.097 176.300 -0.107 0.000 1.161 362 R CA 2.325 58.375 56.100 -0.084 0.000 0.997 362 R CB -1.464 28.785 30.300 -0.084 0.000 0.870 362 R HN 0.182 8.354 8.270 -0.165 0.000 0.465 363 A N -1.423 121.307 122.820 -0.150 0.000 1.933 363 A HA -0.160 3.983 4.320 -0.295 0.000 0.218 363 A C -0.532 176.756 177.584 -0.492 0.000 1.175 363 A CA 1.748 53.597 52.037 -0.313 0.000 0.628 363 A CB 0.638 19.453 19.000 -0.307 0.000 0.814 363 A HN -0.197 7.677 8.150 -0.156 0.183 0.444 364 Y N -3.800 116.491 120.300 -0.015 0.000 2.462 364 Y HA 0.303 4.865 4.550 0.021 0.000 0.346 364 Y C -2.548 173.371 175.900 0.033 0.000 0.976 364 Y CA -3.212 54.906 58.100 0.030 0.000 1.044 364 Y CB 1.116 39.627 38.460 0.085 0.000 1.230 364 Y HN -0.238 8.023 8.280 0.174 0.124 0.455 365 P HA 0.223 4.688 4.420 0.075 0.000 0.273 365 P C -0.971 176.399 177.300 0.117 0.000 1.250 365 P CA -1.893 61.270 63.100 0.105 0.000 0.793 365 P CB -0.401 31.343 31.700 0.074 0.000 1.011 366 P HA -0.060 4.413 4.420 0.088 0.000 0.239 366 P C -0.301 177.034 177.300 0.059 0.000 1.184 366 P CA 1.507 64.651 63.100 0.073 0.000 0.760 366 P CB 0.039 31.771 31.700 0.053 0.000 0.884 367 Q N -3.666 116.170 119.800 0.060 0.000 2.281 367 Q HA 0.014 4.376 4.340 0.035 0.000 0.215 367 Q C -0.718 175.313 176.000 0.052 0.000 0.867 367 Q CA 0.044 55.875 55.803 0.046 0.000 0.940 367 Q CB 0.919 29.680 28.738 0.038 0.000 1.111 367 Q HN 0.262 8.485 8.270 0.068 0.088 0.513 368 I N 0.252 120.869 120.570 0.078 0.000 2.647 368 I HA 0.158 4.359 4.170 0.052 0.000 0.295 368 I C -1.610 174.551 176.117 0.074 0.000 1.078 368 I CA -0.825 60.525 61.300 0.084 0.000 1.048 368 I CB 3.048 41.128 38.000 0.133 0.000 1.239 368 I HN -0.532 7.563 8.210 0.097 0.174 0.421 369 T N -1.313 113.235 114.554 -0.009 0.000 2.906 369 T HA 0.539 4.834 4.350 -0.092 0.000 0.295 369 T C -1.259 173.296 174.700 -0.242 0.000 1.061 369 T CA -3.704 58.331 62.100 -0.108 0.000 1.000 369 T CB 1.922 70.734 68.868 -0.092 0.000 1.103 369 T HN -0.189 8.046 8.240 -0.008 0.000 0.486 370 P HA -0.015 4.103 4.420 -0.504 0.000 0.223 370 P C 0.994 178.184 177.300 -0.182 0.000 1.151 370 P CA 1.668 64.500 63.100 -0.448 0.000 0.787 370 P CB 0.352 31.750 31.700 -0.502 0.000 0.788 371 K N -3.200 117.117 120.400 -0.137 0.000 2.103 371 K HA -0.088 4.258 4.320 0.043 0.000 0.204 371 K C 2.324 178.883 176.600 -0.070 0.000 1.052 371 K CA 3.170 59.418 56.287 -0.064 0.000 0.945 371 K CB -0.246 32.173 32.500 -0.135 0.000 0.722 371 K HN 0.049 8.155 8.250 -0.178 0.037 0.443 372 M N -0.467 119.086 119.600 -0.079 0.000 2.200 372 M HA -0.285 4.165 4.480 -0.050 0.000 0.265 372 M C 1.872 178.170 176.300 -0.004 0.000 1.066 372 M CA 3.752 59.025 55.300 -0.045 0.000 1.127 372 M CB -0.120 32.456 32.600 -0.039 0.000 1.379 372 M HN -0.609 7.621 8.290 -0.099 0.000 0.420 373 C N -1.364 117.930 119.300 -0.010 0.000 2.413 373 C HA -0.393 4.099 4.460 0.053 0.000 0.276 373 C C 1.762 176.795 174.990 0.071 0.000 1.248 373 C CA 5.365 64.401 59.018 0.030 0.000 1.742 373 C CB -0.486 27.260 27.740 0.010 0.000 2.017 373 C HN -0.492 7.708 8.230 -0.050 0.000 0.481 374 L N 0.442 121.692 121.223 0.045 0.000 1.976 374 L HA -0.308 4.074 4.340 0.069 0.000 0.209 374 L C 1.325 178.313 176.870 0.197 0.000 1.071 374 L CA 3.319 58.215 54.840 0.095 0.000 0.746 374 L CB -0.351 41.745 42.059 0.062 0.000 0.890 374 L HN -0.888 7.336 8.230 0.006 0.009 0.432 375 L N -1.999 119.292 121.223 0.114 0.000 2.013 375 L HA -0.440 3.966 4.340 0.110 0.000 0.212 375 L C 2.606 179.535 176.870 0.098 0.000 1.073 375 L CA 3.154 58.049 54.840 0.091 0.000 0.753 375 L CB -1.098 40.974 42.059 0.021 0.000 0.890 375 L HN -0.705 7.565 8.230 0.065 0.000 0.432 376 E N -3.454 116.802 120.200 0.094 0.000 2.267 376 E HA -0.328 4.049 4.350 0.044 0.000 0.197 376 E C 2.498 179.173 176.600 0.126 0.000 0.998 376 E CA 2.856 59.306 56.400 0.084 0.000 0.830 376 E CB -0.297 29.449 29.700 0.077 0.000 0.751 376 E HN -0.247 8.161 8.360 0.080 0.000 0.491 377 W N 0.048 121.343 121.300 -0.009 0.000 2.640 377 W HA -0.084 4.574 4.660 -0.004 0.000 0.268 377 W C 1.227 177.743 176.519 -0.005 0.000 1.263 377 W CA 2.904 60.245 57.345 -0.006 0.000 1.344 377 W CB 1.012 30.465 29.460 -0.011 0.000 1.093 377 W HN -0.170 8.019 8.180 0.322 0.184 0.603 378 C N -1.485 117.851 119.300 0.059 0.000 2.456 378 C HA -0.289 3.925 4.460 -0.410 0.000 0.279 378 C C 1.829 176.702 174.990 -0.194 0.000 1.427 378 C CA 1.618 60.559 59.018 -0.130 0.000 1.778 378 C CB 0.117 27.904 27.740 0.080 0.000 1.842 378 C HN 0.034 8.286 8.230 0.235 0.118 0.531 379 R N 0.068 120.485 120.500 -0.138 0.000 2.093 379 R HA -0.298 3.986 4.340 -0.094 0.000 0.224 379 R C 2.261 178.462 176.300 -0.165 0.000 1.101 379 R CA 3.397 59.428 56.100 -0.115 0.000 0.979 379 R CB 0.010 30.274 30.300 -0.061 0.000 0.877 379 R HN -0.536 7.631 8.270 -0.084 0.053 0.441 380 R N -2.246 118.113 120.500 -0.234 0.000 2.073 380 R HA -0.157 4.089 4.340 -0.156 0.000 0.229 380 R C 1.362 177.479 176.300 -0.305 0.000 1.120 380 R CA 2.158 58.116 56.100 -0.237 0.000 0.967 380 R CB -0.604 29.558 30.300 -0.229 0.000 0.862 380 R HN -0.690 7.426 8.270 -0.255 0.000 0.436 381 E N -2.174 117.719 120.200 -0.512 0.000 2.463 381 E HA 0.075 4.213 4.350 -0.353 0.000 0.191 381 E C -1.621 174.801 176.600 -0.296 0.000 1.083 381 E CA -0.707 55.401 56.400 -0.488 0.000 0.872 381 E CB -0.793 28.372 29.700 -0.892 0.000 0.966 381 E HN -0.654 7.294 8.360 -0.688 0.000 0.491 382 K N -4.865 115.401 120.400 -0.222 0.000 2.960 382 K HA -0.427 3.824 4.320 -0.115 0.000 0.259 382 K C -0.487 176.044 176.600 -0.114 0.000 1.025 382 K CA 1.038 57.245 56.287 -0.135 0.000 0.756 382 K CB -2.359 30.083 32.500 -0.097 0.000 1.221 382 K HN -0.563 7.328 8.250 -0.233 0.219 0.483 383 L N -1.013 120.119 121.223 -0.151 0.000 2.350 383 L HA 0.192 4.503 4.340 -0.047 0.000 0.275 383 L C -1.601 175.254 176.870 -0.026 0.000 1.099 383 L CA -2.570 52.224 54.840 -0.076 0.000 0.808 383 L CB 0.286 42.298 42.059 -0.077 0.000 1.149 383 L HN -0.603 7.436 8.230 -0.237 0.048 0.442 384 P HA 0.030 4.454 4.420 0.006 0.000 0.271 384 P C -0.908 176.420 177.300 0.046 0.000 1.216 384 P CA -0.453 62.660 63.100 0.021 0.000 0.771 384 P CB 0.501 32.216 31.700 0.025 0.000 0.864 385 Q N 2.833 122.655 119.800 0.036 0.000 2.348 385 Q HA -0.255 4.120 4.340 0.060 0.000 0.331 385 Q C -0.628 175.421 176.000 0.081 0.000 1.099 385 Q CA 0.195 56.028 55.803 0.050 0.000 1.021 385 Q CB 0.147 28.898 28.738 0.022 0.000 1.166 385 Q HN 0.150 8.431 8.270 0.019 0.000 0.393 386 P HA 0.181 4.870 4.420 0.156 -0.176 0.282 386 P C -1.397 176.006 177.300 0.171 0.000 1.286 386 P CA -1.027 62.175 63.100 0.170 0.000 0.777 386 P CB 0.959 32.810 31.700 0.251 0.000 1.184 387 V N 0.223 120.263 119.914 0.209 0.000 2.462 387 V HA 0.152 4.375 4.120 0.172 0.000 0.288 387 V C -1.052 175.195 176.094 0.255 0.000 1.020 387 V CA -0.268 62.147 62.300 0.190 0.000 0.857 387 V CB 1.896 33.780 31.823 0.101 0.000 1.013 387 V HN -0.103 8.208 8.190 0.200 0.000 0.431 388 Y N 7.205 127.500 120.300 -0.008 0.000 2.319 388 Y HA -0.047 4.609 4.550 -0.017 -0.116 0.328 388 Y C -0.148 175.740 175.900 -0.020 0.000 1.133 388 Y CA -0.958 57.129 58.100 -0.021 0.000 1.265 388 Y CB 0.769 39.205 38.460 -0.040 0.000 1.218 388 Y HN 0.355 8.875 8.280 0.400 0.000 0.508 389 E N 5.172 125.404 120.200 0.053 0.000 2.302 389 E HA 0.284 4.667 4.350 0.054 0.000 0.263 389 E C -1.536 175.066 176.600 0.002 0.000 0.897 389 E CA -0.841 55.577 56.400 0.030 0.000 0.809 389 E CB 3.366 33.073 29.700 0.012 0.000 1.270 389 E HN -0.092 8.244 8.360 -0.041 0.000 0.410 390 T N 6.977 121.550 114.554 0.032 0.000 2.758 390 T HA 0.556 5.168 4.350 0.016 -0.253 0.285 390 T C -0.263 174.508 174.700 0.118 0.000 0.981 390 T CA -0.594 61.536 62.100 0.051 0.000 0.965 390 T CB 1.116 70.009 68.868 0.041 0.000 0.927 390 T HN 0.238 8.504 8.240 0.043 0.000 0.448 391 V N 2.102 122.111 119.914 0.158 0.000 3.103 391 V HA 0.460 4.700 4.120 0.201 0.000 0.318 391 V C -2.098 174.225 176.094 0.381 0.000 1.114 391 V CA -3.100 59.333 62.300 0.220 0.000 1.020 391 V CB 2.633 34.547 31.823 0.152 0.000 1.085 391 V HN 0.217 8.466 8.190 0.100 0.000 0.446 392 Q N 1.692 121.672 119.800 0.300 0.000 2.325 392 Q HA 0.539 5.155 4.340 0.163 -0.179 0.270 392 Q C -0.217 175.831 176.000 0.081 0.000 1.020 392 Q CA -1.620 54.286 55.803 0.171 0.000 0.785 392 Q CB 2.414 31.219 28.738 0.112 0.000 1.259 392 Q HN 0.135 8.541 8.270 0.228 0.000 0.452 393 R N 6.602 127.091 120.500 -0.019 0.000 2.652 393 R HA 0.293 4.638 4.340 0.008 0.000 0.272 393 R C 0.214 176.405 176.300 -0.181 0.000 1.162 393 R CA -0.567 55.456 56.100 -0.129 0.000 1.199 393 R CB 1.228 31.255 30.300 -0.456 0.000 1.166 393 R HN 0.193 8.428 8.270 -0.059 0.000 0.597 394 T N -0.052 114.407 114.554 -0.158 0.000 2.969 394 T HA 0.020 4.291 4.350 -0.132 0.000 0.250 394 T C 1.155 175.760 174.700 -0.158 0.000 1.021 394 T CA 1.378 63.398 62.100 -0.132 0.000 1.003 394 T CB 0.121 68.944 68.868 -0.075 0.000 1.040 394 T HN 0.228 8.383 8.240 -0.141 0.000 0.492 395 I N 1.314 121.767 120.570 -0.195 0.000 2.193 395 I HA -0.185 3.903 4.170 -0.138 0.000 0.240 395 I C -0.156 175.823 176.117 -0.231 0.000 1.084 395 I CA 2.554 63.741 61.300 -0.189 0.000 1.365 395 I CB 0.513 38.400 38.000 -0.189 0.000 1.064 395 I HN -0.374 7.710 8.210 -0.210 0.000 0.410 396 D N -2.760 117.430 120.400 -0.351 0.000 2.513 396 D HA 0.061 4.553 4.640 -0.247 0.000 0.222 396 D C -1.382 174.694 176.300 -0.374 0.000 1.210 396 D CA -0.762 53.028 54.000 -0.350 0.000 0.825 396 D CB 0.400 40.942 40.800 -0.430 0.000 1.037 396 D HN -0.329 7.770 8.370 -0.451 0.000 0.506 397 R N -5.197 115.083 120.500 -0.366 0.000 3.569 397 R HA -0.391 4.012 4.340 -0.352 -0.274 0.260 397 R C -1.357 174.633 176.300 -0.516 0.000 1.078 397 R CA 0.882 56.759 56.100 -0.371 0.000 0.716 397 R CB -2.805 27.342 30.300 -0.254 0.000 1.088 397 R HN -0.061 7.946 8.270 -0.333 0.063 0.473 398 M N -3.384 115.880 119.600 -0.560 0.000 2.283 398 M HA -0.069 4.207 4.480 -0.340 0.000 0.314 398 M C -1.363 174.880 176.300 -0.095 0.000 1.153 398 M CA -1.334 53.745 55.300 -0.370 0.000 1.084 398 M CB 1.402 33.832 32.600 -0.283 0.000 1.468 398 M HN -0.724 7.112 8.290 -0.689 0.041 0.474 399 F N -0.066 120.167 119.950 0.472 0.000 2.450 399 F HA 0.871 5.874 4.527 0.465 -0.197 0.332 399 F C -0.717 175.294 175.800 0.351 0.000 1.093 399 F CA -1.971 56.285 58.000 0.427 0.000 1.003 399 F CB 2.860 41.977 39.000 0.195 0.000 1.151 399 F HN -0.303 8.211 8.300 0.357 0.000 0.474 400 C N -1.442 117.965 119.300 0.178 0.000 2.642 400 C HA 0.490 4.834 4.460 -0.193 0.000 0.344 400 C C -1.689 173.179 174.990 -0.204 0.000 1.110 400 C CA -2.455 56.368 59.018 -0.324 0.000 1.298 400 C CB 2.113 29.047 27.740 -1.343 0.000 1.827 400 C HN 0.312 8.720 8.230 0.297 0.000 0.467 401 S N 3.309 118.908 115.700 -0.168 0.000 2.654 401 S HA 0.609 5.140 4.470 -0.102 -0.122 0.283 401 S C -0.981 173.486 174.600 -0.221 0.000 1.180 401 S CA -1.518 56.589 58.200 -0.155 0.000 1.021 401 S CB 1.031 64.148 63.200 -0.138 0.000 1.018 401 S HN 0.259 8.473 8.310 -0.160 0.000 0.532 402 V N 3.168 122.956 119.914 -0.209 0.000 2.532 402 V HA 0.195 4.323 4.120 -0.200 -0.128 0.294 402 V C -1.647 174.323 176.094 -0.206 0.000 1.036 402 V CA -0.758 61.426 62.300 -0.192 0.000 0.876 402 V CB 2.762 34.505 31.823 -0.133 0.000 1.012 402 V HN -0.038 8.026 8.190 -0.169 0.025 0.432 403 V N 7.301 127.068 119.914 -0.244 0.000 2.743 403 V HA 0.275 4.489 4.120 -0.197 -0.212 0.301 403 V C -1.714 174.416 176.094 0.060 0.000 1.057 403 V CA -1.909 60.278 62.300 -0.188 0.000 1.006 403 V CB 3.335 34.964 31.823 -0.323 0.000 1.024 403 V HN -0.331 7.725 8.190 -0.223 0.000 0.473 404 T N 7.797 122.417 114.554 0.110 0.000 2.949 404 T HA 0.544 5.176 4.350 0.141 -0.197 0.300 404 T C -1.412 173.402 174.700 0.191 0.000 0.988 404 T CA -0.475 61.706 62.100 0.134 0.000 0.993 404 T CB 1.135 70.034 68.868 0.052 0.000 0.984 404 T HN -0.004 8.300 8.240 0.107 0.000 0.442 405 V N 5.080 125.171 119.914 0.294 0.000 2.841 405 V HA 0.284 4.524 4.120 0.199 0.000 0.310 405 V C -0.278 175.964 176.094 0.247 0.000 1.090 405 V CA -1.663 60.802 62.300 0.274 0.000 0.930 405 V CB 3.665 35.671 31.823 0.305 0.000 1.014 405 V HN 0.739 9.163 8.190 0.390 0.000 0.425 406 A N 6.593 129.520 122.820 0.177 0.000 2.745 406 A HA -0.285 4.096 4.320 0.102 0.000 0.296 406 A C -0.682 176.955 177.584 0.089 0.000 1.500 406 A CA 1.180 53.299 52.037 0.135 0.000 0.766 406 A CB -1.712 17.395 19.000 0.179 0.000 1.030 406 A HN 0.529 8.774 8.150 0.159 0.000 0.489 407 E N -7.861 112.376 120.200 0.063 0.000 2.637 407 E HA -0.448 3.911 4.350 0.014 0.000 0.265 407 E C -1.544 175.042 176.600 -0.024 0.000 1.073 407 E CA 0.828 57.239 56.400 0.019 0.000 0.778 407 E CB -1.308 28.401 29.700 0.014 0.000 1.362 407 E HN 0.565 8.961 8.360 0.075 0.009 0.413 408 Q N -1.238 118.538 119.800 -0.040 0.000 2.292 408 Q HA 0.247 4.448 4.340 -0.231 0.000 0.270 408 Q C -1.667 174.052 176.000 -0.468 0.000 1.024 408 Q CA -1.206 54.451 55.803 -0.244 0.000 0.768 408 Q CB 2.971 31.574 28.738 -0.226 0.000 1.250 408 Q HN -0.286 7.859 8.270 0.041 0.149 0.447 409 K N 7.286 127.399 120.400 -0.477 0.000 2.174 409 K HA 0.438 4.802 4.320 -0.209 -0.170 0.275 409 K C -0.741 175.475 176.600 -0.640 0.000 1.015 409 K CA -0.032 56.022 56.287 -0.387 0.000 0.933 409 K CB 1.620 34.002 32.500 -0.197 0.000 1.025 409 K HN 0.422 8.451 8.250 -0.370 0.000 0.463 410 Y N 0.678 120.924 120.300 -0.090 0.000 2.402 410 Y HA 0.340 4.985 4.550 -0.084 -0.146 0.325 410 Y C -1.576 174.242 175.900 -0.136 0.000 1.009 410 Y CA -1.541 56.497 58.100 -0.103 0.000 1.278 410 Y CB 1.386 39.781 38.460 -0.108 0.000 1.105 410 Y HN 0.742 9.037 8.280 0.026 0.000 0.476 411 Q N 4.455 124.238 119.800 -0.028 0.000 2.342 411 Q HA 0.491 4.759 4.340 -0.119 0.000 0.267 411 Q C -1.828 174.121 176.000 -0.086 0.000 1.038 411 Q CA -2.044 53.702 55.803 -0.094 0.000 0.832 411 Q CB 3.900 32.560 28.738 -0.130 0.000 1.323 411 Q HN -0.262 7.983 8.270 -0.042 0.000 0.448 412 S N 5.032 120.658 115.700 -0.124 0.000 2.616 412 S HA 0.464 5.083 4.470 -0.051 -0.179 0.277 412 S C 0.950 175.480 174.600 -0.117 0.000 1.234 412 S CA -1.185 56.959 58.200 -0.093 0.000 1.028 412 S CB 1.060 64.213 63.200 -0.079 0.000 0.988 412 S HN 0.616 8.825 8.310 -0.168 0.000 0.522 413 T N 1.368 115.895 114.554 -0.045 0.000 3.219 413 T HA 0.105 4.445 4.350 -0.018 0.000 0.249 413 T C -0.046 174.688 174.700 0.057 0.000 1.099 413 T CA -0.031 62.068 62.100 -0.001 0.000 0.988 413 T CB -0.003 68.882 68.868 0.028 0.000 0.999 413 T HN -0.035 8.192 8.240 -0.021 0.000 0.550 414 L N 2.275 123.513 121.223 0.024 0.000 2.372 414 L HA 0.300 4.769 4.340 0.214 0.000 0.273 414 L C -0.362 176.573 176.870 0.108 0.000 0.989 414 L CA -1.223 53.688 54.840 0.117 0.000 0.841 414 L CB 1.517 43.633 42.059 0.094 0.000 1.225 414 L HN -0.810 7.297 8.230 -0.038 0.101 0.414 415 W N 4.886 126.207 121.300 0.036 0.000 1.902 415 W HA -0.141 4.552 4.660 0.054 0.000 0.360 415 W C 0.090 176.652 176.519 0.072 0.000 1.414 415 W CA 0.692 58.066 57.345 0.048 0.000 1.457 415 W CB 0.739 30.214 29.460 0.026 0.000 1.279 415 W HN 0.400 8.968 8.180 0.645 0.000 0.665 416 D N -1.164 119.459 120.400 0.371 0.000 2.671 416 D HA 0.404 5.184 4.640 0.233 0.000 0.232 416 D C 0.242 176.716 176.300 0.290 0.000 1.114 416 D CA -1.077 53.088 54.000 0.275 0.000 0.858 416 D CB 3.007 43.942 40.800 0.226 0.000 1.544 416 D HN 0.057 8.713 8.370 0.477 0.000 0.471 417 K N 1.531 122.064 120.400 0.221 0.000 2.074 417 K HA -0.364 4.052 4.320 0.161 0.000 0.209 417 K C -0.097 176.680 176.600 0.295 0.000 1.048 417 K CA 2.313 58.719 56.287 0.199 0.000 0.926 417 K CB 0.068 32.655 32.500 0.145 0.000 0.713 417 K HN 0.371 8.738 8.250 0.194 0.000 0.444 418 S N -4.000 111.871 115.700 0.284 0.000 2.648 418 S HA 0.234 4.954 4.470 0.416 0.000 0.305 418 S C 0.118 174.821 174.600 0.172 0.000 1.094 418 S CA -2.033 56.325 58.200 0.263 0.000 0.983 418 S CB 2.853 66.119 63.200 0.110 0.000 1.101 418 S HN -0.708 7.733 8.310 0.229 0.007 0.514 419 K N 2.257 122.518 120.400 -0.232 0.000 2.057 419 K HA -0.223 4.053 4.320 -0.073 0.000 0.206 419 K C 1.581 178.093 176.600 -0.147 0.000 1.050 419 K CA 3.294 59.370 56.287 -0.351 0.000 0.935 419 K CB -0.438 31.544 32.500 -0.864 0.000 0.715 419 K HN 0.653 8.630 8.250 -0.455 0.000 0.439 420 K N -1.907 118.408 120.400 -0.141 0.000 2.044 420 K HA -0.251 4.001 4.320 -0.114 0.000 0.210 420 K C 2.700 179.233 176.600 -0.113 0.000 1.049 420 K CA 3.181 59.404 56.287 -0.108 0.000 0.927 420 K CB -0.564 31.884 32.500 -0.085 0.000 0.713 420 K HN -0.132 8.017 8.250 -0.168 0.000 0.443 421 L N -2.031 119.160 121.223 -0.053 0.000 2.017 421 L HA -0.328 3.873 4.340 -0.231 0.000 0.208 421 L C 1.783 178.608 176.870 -0.075 0.000 1.073 421 L CA 2.768 57.574 54.840 -0.057 0.000 0.745 421 L CB -0.345 41.803 42.059 0.148 0.000 0.894 421 L HN -0.566 7.661 8.230 -0.005 0.000 0.432 422 A N -1.452 121.378 122.820 0.017 0.000 1.958 422 A HA -0.389 4.286 4.320 0.036 -0.334 0.221 422 A C 2.090 179.637 177.584 -0.061 0.000 1.178 422 A CA 2.826 54.870 52.037 0.013 0.000 0.642 422 A CB -0.906 18.135 19.000 0.067 0.000 0.816 422 A HN -0.486 7.699 8.150 0.059 0.000 0.453 423 E N -2.891 117.273 120.200 -0.059 0.000 2.118 423 E HA -0.439 3.931 4.350 0.032 0.000 0.195 423 E C 2.541 179.128 176.600 -0.022 0.000 0.992 423 E CA 2.934 59.346 56.400 0.019 0.000 0.804 423 E CB -0.427 29.316 29.700 0.073 0.000 0.741 423 E HN -0.495 7.723 8.360 -0.060 0.106 0.458 424 Q N -1.941 117.711 119.800 -0.246 0.000 2.030 424 Q HA -0.294 3.867 4.340 -0.299 0.000 0.204 424 Q C 2.461 178.366 176.000 -0.158 0.000 0.986 424 Q CA 2.964 58.520 55.803 -0.412 0.000 0.843 424 Q CB -0.282 27.610 28.738 -1.411 0.000 0.904 424 Q HN -0.227 7.740 8.270 -0.318 0.113 0.420 425 T N 1.935 116.449 114.554 -0.067 0.000 2.624 425 T HA -0.520 3.893 4.350 0.105 0.000 0.268 425 T C 1.348 176.001 174.700 -0.078 0.000 1.041 425 T CA 4.545 66.652 62.100 0.012 0.000 1.159 425 T CB -0.375 68.503 68.868 0.017 0.000 0.863 425 T HN -0.713 7.473 8.240 -0.091 0.000 0.434 426 A N 1.246 123.961 122.820 -0.175 0.000 1.879 426 A HA -0.493 3.682 4.320 -0.242 0.000 0.222 426 A C 1.467 178.907 177.584 -0.240 0.000 1.368 426 A CA 3.135 54.990 52.037 -0.303 0.000 0.707 426 A CB -0.897 17.688 19.000 -0.692 0.000 0.846 426 A HN -0.768 7.277 8.150 -0.175 0.000 0.468 427 A N -1.584 121.132 122.820 -0.173 0.000 1.873 427 A HA -0.475 3.808 4.320 -0.062 0.000 0.219 427 A C 2.159 179.665 177.584 -0.129 0.000 1.269 427 A CA 3.098 55.093 52.037 -0.070 0.000 0.671 427 A CB -0.834 18.183 19.000 0.028 0.000 0.842 427 A HN -0.787 7.272 8.150 -0.151 0.000 0.460 428 I N -1.522 118.999 120.570 -0.082 0.000 2.121 428 I HA -0.650 3.495 4.170 -0.041 0.000 0.243 428 I C 2.435 178.494 176.117 -0.098 0.000 1.047 428 I CA 4.029 65.301 61.300 -0.047 0.000 1.308 428 I CB -0.341 37.689 38.000 0.050 0.000 1.015 428 I HN -0.844 7.328 8.210 -0.062 0.000 0.410 429 V N -1.598 118.257 119.914 -0.100 0.000 2.282 429 V HA -0.567 3.513 4.120 -0.065 0.000 0.249 429 V C 1.972 177.917 176.094 -0.247 0.000 1.057 429 V CA 4.550 66.787 62.300 -0.106 0.000 1.032 429 V CB -0.699 31.091 31.823 -0.054 0.000 0.645 429 V HN 0.090 8.235 8.190 -0.082 -0.005 0.447 430 C N -0.735 118.319 119.300 -0.411 0.000 2.436 430 C HA -0.472 3.054 4.460 -1.558 0.000 0.277 430 C C 1.503 176.109 174.990 -0.640 0.000 1.241 430 C CA 4.540 63.057 59.018 -0.835 0.000 1.721 430 C CB -0.625 26.719 27.740 -0.659 0.000 2.043 430 C HN -0.312 7.646 8.230 -0.303 0.090 0.472 431 L N -0.441 120.517 121.223 -0.442 0.000 1.971 431 L HA -0.471 3.501 4.340 -0.613 0.000 0.215 431 L C 2.706 179.379 176.870 -0.328 0.000 1.072 431 L CA 3.288 57.874 54.840 -0.423 0.000 0.758 431 L CB -0.785 41.115 42.059 -0.265 0.000 0.889 431 L HN -0.095 7.927 8.230 -0.347 0.000 0.433 432 R N -2.013 118.360 120.500 -0.212 0.000 2.103 432 R HA -0.447 3.825 4.340 -0.112 0.000 0.242 432 R C 3.050 179.270 176.300 -0.134 0.000 1.142 432 R CA 3.410 59.430 56.100 -0.134 0.000 0.960 432 R CB -0.291 29.963 30.300 -0.077 0.000 0.858 432 R HN 0.152 8.309 8.270 -0.189 0.000 0.439 433 S N -1.627 113.973 115.700 -0.167 0.000 2.368 433 S HA -0.312 4.153 4.470 -0.008 0.000 0.225 433 S C 1.034 175.574 174.600 -0.100 0.000 1.030 433 S CA 3.263 61.416 58.200 -0.078 0.000 0.999 433 S CB 0.012 63.216 63.200 0.006 0.000 0.844 433 S HN -0.376 7.715 8.310 -0.231 0.080 0.459 434 Q N -2.647 117.004 119.800 -0.248 0.000 2.230 434 Q HA -0.073 4.204 4.340 -0.105 0.000 0.202 434 Q C 1.136 177.043 176.000 -0.155 0.000 0.963 434 Q CA 1.374 57.032 55.803 -0.240 0.000 0.866 434 Q CB 0.877 29.255 28.738 -0.599 0.000 0.931 434 Q HN -0.415 7.542 8.270 -0.374 0.089 0.452 435 G N -1.338 107.364 108.800 -0.163 0.000 2.164 435 G HA2 -0.277 3.698 3.960 -0.078 0.000 0.212 435 G HA3 -0.277 3.651 3.960 -0.052 0.000 0.212 435 G C -0.558 174.281 174.900 -0.101 0.000 1.031 435 G CA -0.044 44.999 45.100 -0.094 0.000 0.730 435 G HN -0.190 7.837 8.290 -0.202 0.141 0.501 436 L N -0.356 120.759 121.223 -0.180 0.000 2.399 436 L HA 0.345 4.634 4.340 -0.084 0.000 0.266 436 L C -0.827 175.997 176.870 -0.077 0.000 1.114 436 L CA -3.239 51.511 54.840 -0.151 0.000 0.804 436 L CB -0.018 41.859 42.059 -0.305 0.000 1.146 436 L HN -0.607 7.474 8.230 -0.247 0.000 0.451 437 P HA -0.040 4.373 4.420 -0.011 0.000 0.239 437 P C -0.013 177.292 177.300 0.009 0.000 1.184 437 P CA 0.896 63.992 63.100 -0.006 0.000 0.760 437 P CB 0.295 32.002 31.700 0.012 0.000 0.884 438 E N -0.748 119.457 120.200 0.007 0.000 2.545 438 E HA -0.077 4.340 4.350 0.111 0.000 0.271 438 E C -0.627 176.040 176.600 0.111 0.000 1.508 438 E CA 0.105 56.548 56.400 0.073 0.000 1.774 438 E CB -2.519 27.207 29.700 0.044 0.000 1.460 438 E HN 0.362 8.591 8.360 -0.034 0.110 0.449 439 G N -2.762 106.072 108.800 0.057 0.000 2.593 439 G HA2 0.202 4.242 3.960 0.134 0.000 0.189 439 G HA3 0.202 4.179 3.960 0.030 0.000 0.189 439 G C -0.282 174.610 174.900 -0.013 0.000 1.560 439 G CA 1.317 46.448 45.100 0.052 0.000 0.648 439 G HN -0.143 8.046 8.290 0.023 0.115 1.097 440 R N 1.985 122.470 120.500 -0.024 0.000 2.178 440 R HA -0.346 4.227 4.340 -0.031 -0.252 0.257 440 R C 1.901 178.160 176.300 -0.068 0.000 1.163 440 R CA 2.042 58.119 56.100 -0.038 0.000 0.981 440 R CB -1.337 28.945 30.300 -0.031 0.000 0.878 440 R HN -0.516 7.746 8.270 -0.014 0.000 0.454 441 L N -1.676 119.480 121.223 -0.111 0.000 2.011 441 L HA -0.263 3.987 4.340 -0.149 0.000 0.225 441 L C 1.477 178.257 176.870 -0.151 0.000 1.084 441 L CA 1.818 56.549 54.840 -0.181 0.000 0.791 441 L CB -0.078 41.754 42.059 -0.378 0.000 0.898 441 L HN -0.060 8.083 8.230 -0.100 0.027 0.440 442 G N -5.503 103.216 108.800 -0.135 0.000 4.773 442 G HA2 0.309 4.221 3.960 -0.080 0.000 0.269 442 G HA3 0.309 4.207 3.960 -0.104 0.000 0.269 442 G C -0.576 174.298 174.900 -0.044 0.000 0.992 442 G CA -0.181 44.865 45.100 -0.090 0.000 0.775 442 G HN -0.471 7.737 8.290 -0.138 0.000 0.471 443 E N -0.624 119.556 120.200 -0.033 0.000 2.070 443 E HA -0.291 4.060 4.350 0.002 0.000 0.197 443 E C -0.048 176.545 176.600 -0.012 0.000 1.004 443 E CA 2.381 58.774 56.400 -0.013 0.000 0.805 443 E CB 0.089 29.780 29.700 -0.015 0.000 0.744 443 E HN -0.387 7.838 8.360 -0.044 0.109 0.451 444 E N 0.288 120.477 120.200 -0.018 0.000 2.248 444 E HA 0.142 4.487 4.350 -0.009 0.000 0.272 444 E C -1.598 174.991 176.600 -0.018 0.000 1.008 444 E CA -0.132 56.259 56.400 -0.015 0.000 0.856 444 E CB 1.300 30.991 29.700 -0.015 0.000 1.120 444 E HN -0.015 8.330 8.360 -0.025 0.000 0.397 445 S N -0.563 115.129 115.700 -0.013 0.000 2.578 445 S HA 0.162 4.621 4.470 -0.018 0.000 0.285 445 S C -2.377 172.218 174.600 -0.008 0.000 1.126 445 S CA -2.300 55.891 58.200 -0.014 0.000 0.878 445 S CB 1.513 64.703 63.200 -0.017 0.000 1.091 445 S HN -0.058 8.247 8.310 -0.009 0.000 0.450 446 P HA 0.133 4.551 4.420 -0.004 0.000 0.269 446 P C -1.200 176.099 177.300 -0.002 0.000 1.263 446 P CA -0.187 62.910 63.100 -0.005 0.000 0.813 446 P CB -0.379 31.317 31.700 -0.007 0.000 0.868 447 S N 3.123 118.824 115.700 0.002 0.000 2.546 447 S HA 0.173 4.646 4.470 0.005 0.000 0.272 447 S C -0.271 174.334 174.600 0.008 0.000 1.140 447 S CA -0.046 58.157 58.200 0.006 0.000 0.920 447 S CB 2.173 65.379 63.200 0.010 0.000 1.083 447 S HN -0.037 8.274 8.310 0.002 0.000 0.476 448 L N 4.008 125.237 121.223 0.010 0.000 3.084 448 L HA 0.157 4.503 4.340 0.009 0.000 0.238 448 L C -0.904 175.974 176.870 0.014 0.000 1.327 448 L CA -0.194 54.652 54.840 0.010 0.000 1.094 448 L CB -0.175 41.889 42.059 0.008 0.000 1.477 448 L HN 0.288 8.524 8.230 0.009 0.000 0.514 449 N N 1.210 119.921 118.700 0.019 0.000 2.408 449 N HA 0.222 4.977 4.740 0.024 0.000 0.280 449 N C -1.151 174.375 175.510 0.026 0.000 1.002 449 N CA -0.085 52.980 53.050 0.025 0.000 0.907 449 N CB 1.419 39.926 38.487 0.033 0.000 1.161 449 N HN -0.375 7.939 8.380 0.018 0.076 0.488 450 K N 2.231 122.647 120.400 0.027 0.000 2.695 450 K HA 0.211 4.548 4.320 0.029 0.000 0.255 450 K C -1.316 175.302 176.600 0.030 0.000 1.016 450 K CA -0.220 56.083 56.287 0.027 0.000 0.928 450 K CB 0.767 33.278 32.500 0.019 0.000 1.235 450 K HN 0.205 8.471 8.250 0.027 0.000 0.467 451 R N 3.126 123.650 120.500 0.040 0.000 2.518 451 R HA 0.135 4.496 4.340 0.035 0.000 0.296 451 R C -0.750 175.581 176.300 0.051 0.000 1.080 451 R CA -0.327 55.800 56.100 0.046 0.000 0.922 451 R CB 1.259 31.594 30.300 0.059 0.000 1.184 451 R HN 0.174 8.470 8.270 0.044 0.000 0.445 452 K N 3.467 123.891 120.400 0.039 0.000 2.299 452 K HA 0.129 4.473 4.320 0.041 0.000 0.268 452 K C -0.236 176.389 176.600 0.042 0.000 1.075 452 K CA -0.481 55.828 56.287 0.037 0.000 0.936 452 K CB 0.180 32.695 32.500 0.024 0.000 1.228 452 K HN 0.168 8.437 8.250 0.032 0.000 0.454 453 R N 4.639 125.174 120.500 0.058 0.000 2.438 453 R HA -0.041 4.332 4.340 0.055 0.000 0.287 453 R C -0.350 175.976 176.300 0.044 0.000 1.077 453 R CA 0.267 56.405 56.100 0.063 0.000 1.034 453 R CB 0.624 30.988 30.300 0.107 0.000 0.993 453 R HN 0.217 8.527 8.270 0.067 0.000 0.459 454 E N 3.387 123.608 120.200 0.035 0.000 2.222 454 E HA 0.210 4.574 4.350 0.023 0.000 0.267 454 E C -1.307 175.307 176.600 0.025 0.000 0.884 454 E CA -0.529 55.886 56.400 0.025 0.000 0.764 454 E CB 2.866 32.577 29.700 0.017 0.000 1.169 454 E HN 0.231 8.613 8.360 0.036 0.000 0.413 455 A N 3.851 126.684 122.820 0.020 0.000 2.371 455 A HA 0.423 4.755 4.320 0.020 0.000 0.311 455 A C -2.230 175.362 177.584 0.012 0.000 1.068 455 A CA -1.794 50.255 52.037 0.019 0.000 0.744 455 A CB 0.492 19.506 19.000 0.023 0.000 1.239 455 A HN 0.133 8.293 8.150 0.017 0.000 0.435 456 P HA 0.081 4.504 4.420 0.006 0.000 0.271 456 P C -1.754 175.549 177.300 0.006 0.000 1.220 456 P CA 0.024 63.129 63.100 0.007 0.000 0.768 456 P CB 0.625 32.329 31.700 0.006 0.000 0.848 457 D N 1.295 121.697 120.400 0.004 0.000 2.861 457 D HA 0.056 4.697 4.640 0.003 0.000 0.216 457 D C 0.151 176.451 176.300 0.001 0.000 1.323 457 D CA 0.387 54.388 54.000 0.002 0.000 0.917 457 D CB 1.842 42.643 40.800 0.001 0.000 1.582 457 D HN -0.476 7.896 8.370 0.003 0.000 0.576 458 Q N 3.007 122.808 119.800 0.001 0.000 2.269 458 Q HA 0.043 4.383 4.340 0.001 0.000 0.201 458 Q C -0.890 175.110 176.000 -0.000 0.000 0.946 458 Q CA 1.001 56.804 55.803 0.001 0.000 0.877 458 Q CB 0.681 29.419 28.738 0.001 0.000 0.963 458 Q HN 0.397 8.668 8.270 0.002 0.000 0.472 459 D N -0.920 119.480 120.400 -0.001 0.000 2.654 459 D HA 0.293 4.932 4.640 -0.002 0.000 0.231 459 D C -2.441 173.857 176.300 -0.002 0.000 1.239 459 D CA -1.590 52.409 54.000 -0.002 0.000 0.790 459 D CB 2.551 43.350 40.800 -0.001 0.000 1.480 459 D HN -0.359 8.011 8.370 -0.000 0.000 0.442 460 P HA 0.082 4.498 4.420 -0.006 0.000 0.282 460 P C -0.802 176.495 177.300 -0.005 0.000 1.286 460 P CA -0.450 62.647 63.100 -0.006 0.000 0.777 460 P CB 1.109 32.805 31.700 -0.007 0.000 1.184 461 G N -1.401 107.396 108.800 -0.006 0.000 3.454 461 G HA2 0.094 4.052 3.960 -0.004 0.000 0.162 461 G HA3 0.094 4.052 3.960 -0.003 0.000 0.162 461 G C -1.046 173.850 174.900 -0.006 0.000 1.223 461 G CA 0.354 45.451 45.100 -0.005 0.000 1.394 461 G HN 0.150 8.435 8.290 -0.008 0.000 0.709 462 G N 0.976 109.773 108.800 -0.006 0.000 2.447 462 G HA2 -0.071 3.884 3.960 -0.009 0.000 0.220 462 G HA3 -0.071 3.884 3.960 -0.009 0.000 0.220 462 G C -1.973 172.925 174.900 -0.004 0.000 1.261 462 G CA -1.068 44.028 45.100 -0.007 0.000 1.000 462 G HN 0.028 8.315 8.290 -0.004 0.000 0.515 463 P HA 0.133 4.554 4.420 0.001 0.000 0.306 463 P C -0.561 176.739 177.300 -0.000 0.000 1.301 463 P CA -0.648 62.451 63.100 -0.001 0.000 0.744 463 P CB 0.451 32.150 31.700 -0.000 0.000 1.400 464 R N -1.547 118.954 120.500 0.001 0.000 3.559 464 R HA 0.133 4.473 4.340 0.001 0.000 0.273 464 R C -1.026 175.275 176.300 0.001 0.000 1.423 464 R CA -1.304 54.796 56.100 0.001 0.000 1.581 464 R CB -1.862 28.439 30.300 0.002 0.000 1.338 464 R HN 0.237 8.508 8.270 0.002 0.000 0.667 465 S N 3.555 119.255 115.700 0.000 0.000 2.643 465 S HA -0.164 4.307 4.470 0.001 0.000 0.329 465 S C -0.363 174.238 174.600 0.001 0.000 1.193 465 S CA 0.654 58.854 58.200 0.000 0.000 1.293 465 S CB -0.871 62.329 63.200 -0.000 0.000 1.205 465 S HN 0.097 8.360 8.310 -0.000 0.047 0.550 466 G N 5.072 113.873 108.800 0.001 0.000 2.722 466 G HA2 -0.204 3.757 3.960 0.001 0.000 0.686 466 G HA3 -0.204 3.757 3.960 0.001 0.000 0.686 466 G C -2.452 172.449 174.900 0.001 0.000 1.282 466 G CA -1.045 44.056 45.100 0.001 0.000 0.817 466 G HN -0.643 7.647 8.290 0.002 0.000 0.605 467 P HA -0.016 4.405 4.420 0.001 0.000 0.226 467 P C -0.731 176.570 177.300 0.001 0.000 1.153 467 P CA 0.442 63.543 63.100 0.001 0.000 0.777 467 P CB 0.556 32.257 31.700 0.001 0.000 0.794 468 S N -2.028 113.672 115.700 0.001 0.000 2.648 468 S HA 0.222 4.693 4.470 0.001 0.000 0.305 468 S C -0.792 173.809 174.600 0.000 0.000 1.094 468 S CA -1.464 56.737 58.200 0.001 0.000 0.983 468 S CB 1.297 64.497 63.200 0.001 0.000 1.101 468 S HN -0.671 7.585 8.310 0.001 0.054 0.514 469 S N 1.190 116.891 115.700 0.000 0.000 2.554 469 S HA -0.104 4.366 4.470 0.000 0.000 0.290 469 S C 0.343 174.943 174.600 -0.000 0.000 1.309 469 S CA 1.109 59.309 58.200 0.000 0.000 1.047 469 S CB 0.502 63.702 63.200 0.000 0.000 0.828 469 S HN 0.224 8.535 8.310 0.000 0.000 0.509 470 G N 0.000 108.800 108.800 -0.000 0.000 5.446 470 G HA2 0.000 nan 3.960 nan 0.000 0.244 470 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 470 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 470 G HN 0.000 8.290 8.290 -0.000 0.000 0.925