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 1dx5_1_K DATA FIRST_RESID 345 DATA SEQUENCE VEPVDPcFRA NcEYQcQPLD QTSYLcVcAE GFAPIPHEPH RcQMFcNQTA DATA SEQUENCE cPADcDPNTQ AScEcPEGYI LDDGFIcTDI DEcENGGFcS GVcHNLPGTF DATA SEQUENCE EcIcGPDSAL AGQIGTDc 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 345 V HA 0.000 4.120 4.120 0.000 0.000 0.244 345 V C 0.000 176.085 176.094 -0.015 0.000 1.182 345 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 345 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 346 E N 0.957 121.151 120.200 -0.009 0.000 3.861 346 E HA -0.155 4.195 4.350 -0.000 0.000 0.189 346 E C -1.917 174.680 176.600 -0.005 0.000 1.130 346 E CA 1.162 57.559 56.400 -0.005 0.000 2.359 346 E CB -2.208 27.488 29.700 -0.005 0.000 1.753 346 E HN 0.650 9.010 8.360 0.000 0.000 0.426 347 P HA 0.243 4.663 4.420 0.000 0.000 0.269 347 P C -0.665 176.629 177.300 -0.010 0.000 1.263 347 P CA 0.163 63.259 63.100 -0.008 0.000 0.813 347 P CB 0.449 32.141 31.700 -0.013 0.000 0.868 348 V N 3.520 123.437 119.914 0.004 0.000 2.394 348 V HA 0.220 4.340 4.120 -0.000 0.000 0.282 348 V C 0.317 176.426 176.094 0.025 0.000 1.031 348 V CA -0.451 61.857 62.300 0.013 0.000 0.881 348 V CB 1.602 33.443 31.823 0.030 0.000 0.982 348 V HN 0.395 8.585 8.190 0.000 0.000 0.451 349 D N 6.319 126.733 120.400 0.024 0.000 2.396 349 D HA 0.360 5.000 4.640 -0.000 0.000 0.225 349 D C -1.607 174.737 176.300 0.074 0.000 1.121 349 D CA -2.145 51.880 54.000 0.042 0.000 0.853 349 D CB 2.064 42.881 40.800 0.030 0.000 1.043 349 D HN 0.203 8.573 8.370 0.000 0.000 0.500 350 P HA -0.077 4.343 4.420 0.000 0.000 0.219 350 P C 1.230 178.493 177.300 -0.062 0.000 1.146 350 P CA 0.594 63.747 63.100 0.087 0.000 0.808 350 P CB 0.238 32.055 31.700 0.195 0.000 0.779 351 c N -2.270 116.288 118.600 -0.071 0.000 2.432 351 c HA -0.056 4.514 4.570 -0.000 0.000 0.282 351 c C 2.337 176.350 174.090 -0.128 0.000 1.388 351 c CA 0.044 56.255 56.329 -0.195 0.000 1.777 351 c CB -2.188 40.272 42.510 -0.083 0.000 1.882 351 c HN 0.216 8.446 8.230 0.000 0.000 0.520 352 F N 2.035 121.902 119.950 -0.139 0.000 2.216 352 F HA -0.097 4.430 4.527 0.000 0.000 0.300 352 F C 2.290 178.023 175.800 -0.112 0.000 1.085 352 F CA 1.499 59.437 58.000 -0.103 0.000 1.326 352 F CB -0.253 38.708 39.000 -0.064 0.000 1.027 352 F HN 0.116 8.416 8.300 0.000 0.000 0.497 353 R N -0.079 120.278 120.500 -0.239 0.000 2.334 353 R HA 0.371 4.711 4.340 -0.000 0.000 0.216 353 R C 0.493 176.627 176.300 -0.277 0.000 0.905 353 R CA 0.231 56.162 56.100 -0.282 0.000 1.064 353 R CB 0.027 30.273 30.300 -0.089 0.000 1.046 353 R HN 0.177 8.447 8.270 0.000 0.000 0.508 354 A N 1.491 124.067 122.820 -0.405 0.000 2.351 354 A HA 0.176 4.496 4.320 -0.000 0.000 0.257 354 A C -0.014 177.460 177.584 -0.184 0.000 1.087 354 A CA -0.228 51.530 52.037 -0.465 0.000 0.798 354 A CB 0.329 18.758 19.000 -0.952 0.000 1.033 354 A HN 0.128 8.278 8.150 0.000 0.000 0.488 355 N N 0.782 119.498 118.700 0.027 0.000 2.886 355 N HA 0.250 4.990 4.740 -0.000 0.000 0.285 355 N C -1.359 174.292 175.510 0.236 0.000 1.706 355 N CA -0.268 52.823 53.050 0.068 0.000 0.904 355 N CB -0.012 38.488 38.487 0.022 0.000 1.224 355 N HN 0.543 8.923 8.380 0.000 0.000 0.488 356 c N 0.426 119.105 118.600 0.132 0.000 2.463 356 c HA 0.248 4.818 4.570 -0.000 0.000 0.380 356 c C 2.096 176.240 174.090 0.089 0.000 1.264 356 c CA -0.719 55.688 56.329 0.131 0.000 2.161 356 c CB 1.076 43.615 42.510 0.049 0.000 2.515 356 c HN 0.618 8.848 8.230 0.000 0.000 0.565 357 E N 0.550 120.821 120.200 0.118 0.000 2.077 357 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 357 E C 0.763 177.429 176.600 0.110 0.000 0.989 357 E CA 1.834 58.293 56.400 0.098 0.000 0.800 357 E CB 0.059 29.823 29.700 0.106 0.000 0.746 357 E HN 0.860 9.220 8.360 0.000 0.000 0.452 358 Y N -0.073 120.213 120.300 -0.024 0.000 2.610 358 Y HA 0.294 4.844 4.550 -0.000 0.000 0.234 358 Y C 0.504 176.384 175.900 -0.033 0.000 1.050 358 Y CA 0.290 58.360 58.100 -0.050 0.000 1.381 358 Y CB 0.518 38.932 38.460 -0.078 0.000 1.187 358 Y HN -0.133 8.147 8.280 0.000 0.000 0.495 359 Q N -0.789 118.990 119.800 -0.035 0.000 2.484 359 Q HA 0.446 4.786 4.340 -0.000 0.000 0.285 359 Q C -1.827 174.177 176.000 0.007 0.000 1.097 359 Q CA -1.027 54.713 55.803 -0.104 0.000 0.802 359 Q CB 3.012 31.685 28.738 -0.109 0.000 1.444 359 Q HN 0.382 8.652 8.270 0.000 0.000 0.429 360 c N 0.928 119.520 118.600 -0.013 0.000 2.498 360 c HA 0.508 5.078 4.570 -0.000 0.000 0.316 360 c C -1.281 172.835 174.090 0.043 0.000 1.209 360 c CA -0.122 56.222 56.329 0.024 0.000 1.518 360 c CB 1.093 43.571 42.510 -0.053 0.000 2.147 360 c HN 0.769 8.999 8.230 0.000 0.000 0.483 361 Q N 5.879 125.732 119.800 0.089 0.000 2.325 361 Q HA 0.414 4.754 4.340 -0.000 0.000 0.270 361 Q C -2.466 173.599 176.000 0.109 0.000 1.020 361 Q CA -1.587 54.262 55.803 0.077 0.000 0.785 361 Q CB 2.645 31.422 28.738 0.065 0.000 1.259 361 Q HN 0.604 8.874 8.270 0.000 0.000 0.452 362 P HA 0.050 4.470 4.420 0.000 0.000 0.276 362 P C -0.258 177.088 177.300 0.077 0.000 1.230 362 P CA 0.046 63.210 63.100 0.107 0.000 0.776 362 P CB 1.390 33.135 31.700 0.075 0.000 0.888 363 L N 0.930 122.199 121.223 0.077 0.000 2.349 363 L HA 0.218 4.558 4.340 -0.000 0.000 0.200 363 L C 1.119 178.010 176.870 0.036 0.000 1.064 363 L CA 0.952 55.816 54.840 0.040 0.000 0.821 363 L CB -0.084 41.984 42.059 0.016 0.000 1.027 363 L HN 0.340 8.570 8.230 0.000 0.000 0.476 364 D N -2.347 118.082 120.400 0.048 0.000 2.898 364 D HA 0.083 4.723 4.640 -0.000 0.000 0.266 364 D C 0.130 176.462 176.300 0.052 0.000 1.173 364 D CA -0.381 53.644 54.000 0.040 0.000 1.078 364 D CB 1.128 41.948 40.800 0.033 0.000 1.326 364 D HN -0.169 8.201 8.370 0.000 0.000 0.622 365 Q N -0.548 119.279 119.800 0.045 0.000 2.339 365 Q HA 0.008 4.348 4.340 -0.000 0.000 0.205 365 Q C 0.918 176.955 176.000 0.063 0.000 0.925 365 Q CA 0.998 56.829 55.803 0.046 0.000 0.898 365 Q CB 0.338 29.095 28.738 0.032 0.000 1.013 365 Q HN 0.489 8.759 8.270 0.000 0.000 0.504 366 T N -2.498 112.095 114.554 0.064 0.000 3.040 366 T HA 0.233 4.583 4.350 -0.000 0.000 0.266 366 T C 0.245 175.005 174.700 0.099 0.000 1.005 366 T CA 0.126 62.273 62.100 0.077 0.000 0.906 366 T CB 0.575 69.474 68.868 0.052 0.000 1.082 366 T HN 0.156 8.396 8.240 0.000 0.000 0.531 367 S N 0.713 116.473 115.700 0.100 0.000 2.564 367 S HA 0.797 5.267 4.470 -0.000 0.000 0.274 367 S C -1.132 173.552 174.600 0.139 0.000 1.124 367 S CA -1.003 57.242 58.200 0.075 0.000 0.869 367 S CB 1.901 65.091 63.200 -0.015 0.000 1.105 367 S HN 0.587 8.897 8.310 0.000 0.000 0.472 368 Y N -0.026 120.276 120.300 0.004 0.000 2.715 368 Y HA 0.916 5.466 4.550 -0.000 0.000 0.331 368 Y C -1.894 173.989 175.900 -0.028 0.000 1.197 368 Y CA -1.698 56.398 58.100 -0.007 0.000 1.079 368 Y CB 0.842 39.300 38.460 -0.003 0.000 1.298 368 Y HN 0.761 9.041 8.280 0.000 0.000 0.477 369 L N 1.257 122.534 121.223 0.090 0.000 2.505 369 L HA 0.608 4.948 4.340 -0.000 0.000 0.266 369 L C -1.429 175.496 176.870 0.093 0.000 0.954 369 L CA -0.776 54.042 54.840 -0.036 0.000 0.852 369 L CB 1.742 43.781 42.059 -0.033 0.000 1.282 369 L HN 1.016 9.246 8.230 0.000 0.000 0.403 370 c N 4.344 122.950 118.600 0.010 0.000 2.585 370 c HA 0.707 5.277 4.570 -0.000 0.000 0.406 370 c C 0.555 174.669 174.090 0.040 0.000 1.312 370 c CA -0.532 55.809 56.329 0.020 0.000 1.924 370 c CB -0.138 42.302 42.510 -0.117 0.000 2.578 370 c HN 0.621 8.851 8.230 0.000 0.000 0.580 371 V N 1.648 121.617 119.914 0.092 0.000 3.155 371 V HA 0.888 5.008 4.120 -0.000 0.000 0.313 371 V C -0.186 176.025 176.094 0.196 0.000 1.162 371 V CA -0.665 61.707 62.300 0.121 0.000 1.048 371 V CB 1.238 33.132 31.823 0.117 0.000 1.092 371 V HN 0.882 9.072 8.190 0.000 0.000 0.447 372 c N 0.068 118.766 118.600 0.163 0.000 2.973 372 c HA 0.957 5.527 4.570 -0.000 0.000 0.329 372 c C 0.848 174.902 174.090 -0.060 0.000 1.327 372 c CA -0.191 56.162 56.329 0.040 0.000 1.632 372 c CB 1.426 43.959 42.510 0.038 0.000 2.098 372 c HN 1.400 9.630 8.230 0.000 0.000 0.469 373 A N 0.422 122.889 122.820 -0.589 0.000 2.366 373 A HA 0.459 4.779 4.320 -0.000 0.000 0.250 373 A C -0.142 177.445 177.584 0.004 0.000 1.099 373 A CA 0.071 51.886 52.037 -0.369 0.000 0.794 373 A CB -0.046 18.519 19.000 -0.725 0.000 1.056 373 A HN 0.860 9.010 8.150 0.000 0.000 0.499 374 E N -0.237 119.995 120.200 0.052 0.000 2.414 374 E HA 0.395 4.745 4.350 -0.000 0.000 0.263 374 E C 1.095 177.694 176.600 -0.001 0.000 1.000 374 E CA 1.556 57.998 56.400 0.070 0.000 0.914 374 E CB 0.230 29.958 29.700 0.048 0.000 0.948 374 E HN 1.415 9.775 8.360 0.000 0.000 0.444 375 G N 1.407 110.056 108.800 -0.251 0.000 2.176 375 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 375 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 375 G C -0.202 173.987 174.900 -1.186 0.000 0.979 375 G CA -0.239 44.303 45.100 -0.931 0.000 0.641 375 G HN 0.316 8.606 8.290 0.000 0.000 0.530 376 F N 0.445 120.182 119.950 -0.356 0.000 2.588 376 F HA 0.841 5.368 4.527 -0.000 0.000 0.314 376 F C 0.302 176.245 175.800 0.238 0.000 1.069 376 F CA -0.379 57.581 58.000 -0.067 0.000 0.931 376 F CB 2.375 41.282 39.000 -0.155 0.000 1.260 376 F HN 0.491 8.791 8.300 0.000 0.000 0.465 377 A N 1.928 124.999 122.820 0.418 0.000 2.539 377 A HA 0.849 5.169 4.320 -0.000 0.000 0.296 377 A C -3.075 174.618 177.584 0.181 0.000 1.073 377 A CA -2.030 50.166 52.037 0.265 0.000 0.700 377 A CB 1.629 20.731 19.000 0.170 0.000 1.296 377 A HN 0.403 8.553 8.150 0.000 0.000 0.405 378 P HA 0.172 4.592 4.420 0.000 0.000 0.265 378 P C -0.532 176.819 177.300 0.085 0.000 1.193 378 P CA 0.322 63.477 63.100 0.092 0.000 0.765 378 P CB 0.199 31.930 31.700 0.051 0.000 0.823 379 I N 6.114 126.744 120.570 0.099 0.000 2.587 379 I HA -0.000 4.170 4.170 -0.000 0.000 0.284 379 I C -1.203 174.956 176.117 0.071 0.000 1.134 379 I CA -1.464 59.897 61.300 0.101 0.000 1.410 379 I CB 0.648 38.719 38.000 0.120 0.000 1.392 379 I HN 0.324 8.534 8.210 0.000 0.000 0.545 380 P HA -0.198 4.222 4.420 0.000 0.000 0.216 380 P C 0.894 178.097 177.300 -0.163 0.000 1.154 380 P CA 1.776 64.831 63.100 -0.074 0.000 0.865 380 P CB 0.086 31.724 31.700 -0.103 0.000 0.789 381 H N -2.087 117.007 119.070 0.039 0.000 2.539 381 H HA 0.193 4.749 4.556 0.000 0.000 0.267 381 H C 0.154 175.512 175.328 0.050 0.000 0.982 381 H CA 0.443 56.514 56.048 0.038 0.000 1.146 381 H CB 0.020 29.801 29.762 0.032 0.000 1.382 381 H HN 0.200 8.480 8.280 0.000 0.000 0.577 382 E N 0.692 120.976 120.200 0.140 0.000 3.544 382 E HA 0.072 4.422 4.350 -0.000 0.000 0.264 382 E C -2.074 174.610 176.600 0.139 0.000 1.225 382 E CA -1.244 55.236 56.400 0.133 0.000 1.045 382 E CB 1.324 31.098 29.700 0.124 0.000 1.338 382 E HN 0.205 8.565 8.360 0.000 0.000 0.395 383 P HA -0.200 4.220 4.420 0.000 0.000 0.222 383 P C 0.643 177.996 177.300 0.089 0.000 1.142 383 P CA 1.273 64.428 63.100 0.093 0.000 0.788 383 P CB 0.224 31.957 31.700 0.055 0.000 0.767 384 H N -1.602 117.509 119.070 0.068 0.000 2.539 384 H HA 0.217 4.773 4.556 -0.000 0.000 0.267 384 H C 1.105 176.482 175.328 0.081 0.000 0.982 384 H CA 0.274 56.374 56.048 0.086 0.000 1.146 384 H CB 0.084 29.895 29.762 0.083 0.000 1.382 384 H HN 0.090 8.370 8.280 0.000 0.000 0.577 385 R N -0.705 119.898 120.500 0.173 0.000 2.856 385 R HA 0.583 4.923 4.340 -0.000 0.000 0.258 385 R C -0.891 175.480 176.300 0.117 0.000 1.066 385 R CA -0.749 55.429 56.100 0.131 0.000 1.045 385 R CB 1.703 32.073 30.300 0.117 0.000 1.178 385 R HN 0.032 8.302 8.270 0.000 0.000 0.499 386 c N 0.644 119.310 118.600 0.110 0.000 2.707 386 c HA 0.503 5.073 4.570 -0.000 0.000 0.313 386 c C -0.826 173.391 174.090 0.211 0.000 1.209 386 c CA -0.696 55.719 56.329 0.143 0.000 1.635 386 c CB 1.649 44.193 42.510 0.057 0.000 2.206 386 c HN 0.833 9.063 8.230 0.000 0.000 0.485 387 Q N 1.793 121.766 119.800 0.289 0.000 2.340 387 Q HA 0.641 4.981 4.340 -0.000 0.000 0.276 387 Q C -0.952 175.138 176.000 0.150 0.000 1.048 387 Q CA -0.726 55.226 55.803 0.248 0.000 0.832 387 Q CB 1.599 30.423 28.738 0.143 0.000 1.373 387 Q HN 0.877 9.147 8.270 0.000 0.000 0.409 388 M N 1.245 120.735 119.600 -0.184 0.000 2.226 388 M HA 0.611 5.091 4.480 -0.000 0.000 0.324 388 M C -1.140 174.968 176.300 -0.320 0.000 1.112 388 M CA -0.123 54.718 55.300 -0.764 0.000 1.176 388 M CB 0.287 32.249 32.600 -1.063 0.000 1.430 388 M HN 0.652 8.942 8.290 0.000 0.000 0.462 389 F N 0.376 120.086 119.950 -0.401 0.000 2.629 389 F HA 0.862 5.389 4.527 -0.000 0.000 0.316 389 F C -1.465 174.135 175.800 -0.333 0.000 1.081 389 F CA -1.585 56.257 58.000 -0.262 0.000 0.954 389 F CB 1.180 40.092 39.000 -0.146 0.000 1.337 389 F HN 0.947 9.247 8.300 0.000 0.000 0.474 390 c N 1.987 120.565 118.600 -0.036 0.000 2.891 390 c HA 0.518 5.088 4.570 -0.000 0.000 0.342 390 c C -1.036 173.126 174.090 0.119 0.000 1.126 390 c CA -0.475 55.728 56.329 -0.210 0.000 1.322 390 c CB 1.418 43.413 42.510 -0.859 0.000 1.763 390 c HN 0.911 9.141 8.230 0.000 0.000 0.491 391 N N 3.298 122.101 118.700 0.172 0.000 2.299 391 N HA 0.205 4.945 4.740 -0.000 0.000 0.246 391 N C -0.371 175.237 175.510 0.165 0.000 1.254 391 N CA -0.021 53.146 53.050 0.195 0.000 0.879 391 N CB 0.824 39.401 38.487 0.150 0.000 1.214 391 N HN 0.735 9.115 8.380 0.000 0.000 0.510 392 Q N -0.802 119.110 119.800 0.187 0.000 2.991 392 Q HA 0.269 4.609 4.340 -0.000 0.000 0.322 392 Q C 1.042 177.168 176.000 0.210 0.000 0.978 392 Q CA -0.494 55.396 55.803 0.144 0.000 0.787 392 Q CB 0.986 29.770 28.738 0.078 0.000 1.492 392 Q HN 0.125 8.395 8.270 0.000 0.000 0.498 393 T N -2.017 112.614 114.554 0.130 0.000 2.788 393 T HA 0.137 4.487 4.350 -0.000 0.000 0.268 393 T C 0.561 175.378 174.700 0.194 0.000 1.044 393 T CA 0.939 63.112 62.100 0.122 0.000 1.139 393 T CB 0.020 68.923 68.868 0.058 0.000 0.867 393 T HN 0.562 8.802 8.240 0.000 0.000 0.454 394 A N -0.994 121.914 122.820 0.146 0.000 2.589 394 A HA 0.646 4.966 4.320 -0.000 0.000 0.296 394 A C -1.145 176.434 177.584 -0.007 0.000 1.062 394 A CA -0.956 51.143 52.037 0.103 0.000 0.686 394 A CB 1.307 20.347 19.000 0.066 0.000 1.282 394 A HN 0.461 8.611 8.150 0.000 0.000 0.404 395 c N 1.254 119.799 118.600 -0.091 0.000 2.888 395 c HA 0.679 5.249 4.570 -0.000 0.000 0.308 395 c C -2.701 171.312 174.090 -0.129 0.000 1.213 395 c CA -0.906 55.330 56.329 -0.156 0.000 1.461 395 c CB 1.940 44.270 42.510 -0.300 0.000 1.934 395 c HN 0.734 8.964 8.230 0.000 0.000 0.474 396 P HA 0.195 4.615 4.420 0.000 0.000 0.265 396 P C -0.363 176.893 177.300 -0.073 0.000 1.187 396 P CA 0.543 63.615 63.100 -0.048 0.000 0.766 396 P CB 0.429 32.108 31.700 -0.034 0.000 0.820 397 A N 2.556 125.372 122.820 -0.006 0.000 2.386 397 A HA 0.169 4.489 4.320 -0.000 0.000 0.246 397 A C 0.308 177.887 177.584 -0.008 0.000 1.089 397 A CA -0.016 52.015 52.037 -0.010 0.000 0.790 397 A CB -0.124 18.920 19.000 0.072 0.000 1.042 397 A HN 0.502 8.652 8.150 0.000 0.000 0.497 398 D N 0.473 120.869 120.400 -0.007 0.000 2.468 398 D HA 0.371 5.011 4.640 -0.000 0.000 0.218 398 D C -0.696 175.638 176.300 0.057 0.000 1.155 398 D CA -0.163 53.877 54.000 0.067 0.000 0.924 398 D CB -0.324 40.538 40.800 0.102 0.000 1.029 398 D HN 0.430 8.800 8.370 0.000 0.000 0.515 399 c N 2.945 121.560 118.600 0.026 0.000 2.358 399 c HA 0.461 5.031 4.570 -0.000 0.000 0.342 399 c C 0.193 174.268 174.090 -0.024 0.000 1.234 399 c CA -1.014 55.304 56.329 -0.020 0.000 1.969 399 c CB 1.009 43.456 42.510 -0.106 0.000 2.346 399 c HN 0.553 8.783 8.230 0.000 0.000 0.525 400 D N 3.260 123.644 120.400 -0.026 0.000 2.347 400 D HA 0.245 4.885 4.640 -0.000 0.000 0.235 400 D C -1.147 175.126 176.300 -0.045 0.000 1.149 400 D CA -1.957 52.028 54.000 -0.024 0.000 0.850 400 D CB 1.166 41.961 40.800 -0.008 0.000 1.061 400 D HN 0.291 8.661 8.370 0.000 0.000 0.487 401 P HA -0.071 4.349 4.420 0.000 0.000 0.228 401 P C 0.405 177.682 177.300 -0.040 0.000 1.151 401 P CA 0.696 63.765 63.100 -0.053 0.000 0.770 401 P CB 0.284 31.957 31.700 -0.045 0.000 0.786 402 N N -0.919 117.764 118.700 -0.028 0.000 2.463 402 N HA 0.002 4.742 4.740 -0.000 0.000 0.181 402 N C -0.415 175.084 175.510 -0.019 0.000 1.078 402 N CA 0.582 53.620 53.050 -0.020 0.000 0.902 402 N CB 0.153 38.632 38.487 -0.013 0.000 0.970 402 N HN 0.062 8.442 8.380 0.000 0.000 0.451 403 T N 0.056 114.595 114.554 -0.024 0.000 3.066 403 T HA 0.101 4.451 4.350 -0.000 0.000 0.318 403 T C -0.755 173.924 174.700 -0.035 0.000 0.979 403 T CA -0.659 61.430 62.100 -0.020 0.000 1.025 403 T CB 1.958 70.821 68.868 -0.008 0.000 1.002 403 T HN 0.021 8.261 8.240 0.000 0.000 0.453 404 Q N 2.469 122.248 119.800 -0.035 0.000 2.269 404 Q HA 0.273 4.613 4.340 -0.000 0.000 0.300 404 Q C 0.954 176.926 176.000 -0.046 0.000 1.070 404 Q CA 0.977 56.748 55.803 -0.053 0.000 0.957 404 Q CB -0.003 28.719 28.738 -0.028 0.000 1.131 404 Q HN 1.063 9.333 8.270 0.000 0.000 0.377 405 A N 2.945 125.691 122.820 -0.123 0.000 2.847 405 A HA -0.200 4.120 4.320 -0.000 0.000 0.263 405 A C 0.333 177.933 177.584 0.027 0.000 1.391 405 A CA 1.067 53.065 52.037 -0.066 0.000 0.866 405 A CB -2.006 17.081 19.000 0.146 0.000 1.057 405 A HN 0.608 8.758 8.150 0.000 0.000 0.673 406 S N -0.367 115.324 115.700 -0.014 0.000 2.415 406 S HA 0.527 4.997 4.470 -0.000 0.000 0.313 406 S C 0.067 174.680 174.600 0.021 0.000 1.067 406 S CA 0.146 58.358 58.200 0.020 0.000 1.099 406 S CB -0.430 62.776 63.200 0.010 0.000 0.991 406 S HN 0.823 9.133 8.310 0.000 0.000 0.491 407 c N 4.294 122.931 118.600 0.062 0.000 2.529 407 c HA 0.731 5.301 4.570 -0.000 0.000 0.329 407 c C -0.349 173.781 174.090 0.067 0.000 1.194 407 c CA -1.011 55.360 56.329 0.070 0.000 1.779 407 c CB 1.512 44.101 42.510 0.132 0.000 2.322 407 c HN 0.716 8.946 8.230 0.000 0.000 0.500 408 E N 0.314 120.547 120.200 0.054 0.000 2.256 408 E HA 0.578 4.928 4.350 -0.000 0.000 0.267 408 E C -1.238 175.375 176.600 0.022 0.000 0.892 408 E CA -0.235 56.193 56.400 0.046 0.000 0.775 408 E CB 1.996 31.725 29.700 0.048 0.000 1.207 408 E HN 0.678 9.038 8.360 0.000 0.000 0.420 409 c N 2.186 120.802 118.600 0.028 0.000 2.802 409 c HA 0.573 5.143 4.570 -0.000 0.000 0.307 409 c C -2.152 171.955 174.090 0.029 0.000 1.222 409 c CA -1.227 55.108 56.329 0.010 0.000 1.580 409 c CB 1.871 44.425 42.510 0.073 0.000 2.119 409 c HN 0.636 8.866 8.230 0.000 0.000 0.479 410 P HA 0.193 4.613 4.420 0.000 0.000 0.274 410 P C -0.636 176.772 177.300 0.180 0.000 1.256 410 P CA -0.019 63.120 63.100 0.065 0.000 0.795 410 P CB 0.479 32.185 31.700 0.010 0.000 1.038 411 E N -0.389 119.904 120.200 0.155 0.000 2.414 411 E HA 0.253 4.603 4.350 -0.000 0.000 0.263 411 E C 1.065 177.764 176.600 0.164 0.000 1.000 411 E CA 0.812 57.295 56.400 0.139 0.000 0.914 411 E CB -0.318 29.444 29.700 0.104 0.000 0.948 411 E HN 0.805 9.165 8.360 0.000 0.000 0.444 412 G N 2.041 110.887 108.800 0.077 0.000 2.176 412 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 412 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 412 G C -0.468 174.293 174.900 -0.231 0.000 0.979 412 G CA -0.014 45.045 45.100 -0.068 0.000 0.641 412 G HN 0.470 8.760 8.290 0.000 0.000 0.530 413 Y N -0.708 119.590 120.300 -0.002 0.000 2.562 413 Y HA 0.806 5.356 4.550 -0.000 0.000 0.343 413 Y C 0.298 176.199 175.900 0.001 0.000 1.025 413 Y CA -0.953 57.144 58.100 -0.007 0.000 1.082 413 Y CB 1.942 40.397 38.460 -0.009 0.000 1.264 413 Y HN 0.245 8.525 8.280 0.000 0.000 0.478 414 I N 2.177 122.837 120.570 0.150 0.000 2.686 414 I HA 0.337 4.507 4.170 -0.000 0.000 0.295 414 I C -1.552 174.615 176.117 0.083 0.000 1.114 414 I CA -1.153 60.201 61.300 0.091 0.000 1.038 414 I CB 1.362 39.388 38.000 0.044 0.000 1.238 414 I HN 0.526 8.736 8.210 0.000 0.000 0.420 415 L N 6.512 127.774 121.223 0.065 0.000 2.525 415 L HA 0.221 4.561 4.340 -0.000 0.000 0.278 415 L C -0.445 176.431 176.870 0.010 0.000 1.218 415 L CA 1.226 56.095 54.840 0.047 0.000 0.878 415 L CB 0.146 42.238 42.059 0.055 0.000 1.127 415 L HN 0.646 8.876 8.230 0.000 0.000 0.492 416 D N 1.588 121.981 120.400 -0.012 0.000 2.636 416 D HA 0.262 4.902 4.640 -0.000 0.000 0.275 416 D C -1.189 175.047 176.300 -0.108 0.000 1.130 416 D CA -0.562 53.413 54.000 -0.043 0.000 1.031 416 D CB 1.302 42.096 40.800 -0.010 0.000 1.451 416 D HN 0.464 8.834 8.370 0.000 0.000 0.505 417 D N -0.475 119.857 120.400 -0.113 0.000 2.548 417 D HA 0.336 4.976 4.640 -0.000 0.000 0.231 417 D C 1.024 177.237 176.300 -0.145 0.000 1.142 417 D CA 1.808 55.713 54.000 -0.157 0.000 0.866 417 D CB 0.525 41.267 40.800 -0.097 0.000 1.190 417 D HN 0.661 9.031 8.370 0.000 0.000 0.469 418 G N 2.054 110.725 108.800 -0.215 0.000 2.147 418 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.244 418 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.244 418 G C 0.518 175.457 174.900 0.066 0.000 1.005 418 G CA -0.074 44.989 45.100 -0.062 0.000 0.713 418 G HN 0.469 8.759 8.290 0.000 0.000 0.515 419 F N -2.097 117.855 119.950 0.003 0.000 2.969 419 F HA -0.188 4.339 4.527 -0.000 0.000 0.273 419 F C 0.893 176.689 175.800 -0.007 0.000 0.986 419 F CA 1.096 59.096 58.000 0.001 0.000 0.926 419 F CB -1.743 37.258 39.000 0.001 0.000 0.887 419 F HN 0.382 8.682 8.300 0.000 0.000 0.816 420 I N -0.505 120.112 120.570 0.077 0.000 2.530 420 I HA 0.340 4.510 4.170 -0.000 0.000 0.297 420 I C 0.052 176.193 176.117 0.040 0.000 1.011 420 I CA -0.798 60.529 61.300 0.046 0.000 1.107 420 I CB 1.783 39.799 38.000 0.026 0.000 1.285 420 I HN 0.017 8.227 8.210 0.000 0.000 0.436 421 c N 3.545 122.158 118.600 0.022 0.000 2.325 421 c HA 0.465 5.035 4.570 -0.000 0.000 0.347 421 c C 0.775 174.972 174.090 0.179 0.000 1.263 421 c CA -0.214 56.155 56.329 0.067 0.000 1.806 421 c CB 0.262 42.746 42.510 -0.045 0.000 2.405 421 c HN 0.709 8.939 8.230 0.000 0.000 0.537 422 T N 1.543 116.240 114.554 0.238 0.000 2.856 422 T HA 0.299 4.649 4.350 -0.000 0.000 0.283 422 T C -0.554 174.241 174.700 0.158 0.000 1.008 422 T CA -0.340 61.896 62.100 0.227 0.000 0.997 422 T CB 0.907 69.825 68.868 0.082 0.000 0.992 422 T HN 0.796 9.036 8.240 0.000 0.000 0.454 423 D N 2.982 123.355 120.400 -0.046 0.000 2.455 423 D HA 0.129 4.769 4.640 -0.000 0.000 0.241 423 D C -0.049 176.079 176.300 -0.287 0.000 1.138 423 D CA 0.170 53.860 54.000 -0.517 0.000 0.877 423 D CB 0.308 40.858 40.800 -0.417 0.000 1.187 423 D HN 0.450 8.820 8.370 0.000 0.000 0.451 424 I N 3.132 123.501 120.570 -0.336 0.000 2.352 424 I HA 0.074 4.244 4.170 -0.000 0.000 0.290 424 I C 0.252 176.217 176.117 -0.252 0.000 1.036 424 I CA -0.391 60.771 61.300 -0.230 0.000 1.336 424 I CB 1.020 38.881 38.000 -0.232 0.000 1.407 424 I HN 0.383 8.593 8.210 0.000 0.000 0.497 425 D N 6.339 126.628 120.400 -0.184 0.000 2.453 425 D HA 0.071 4.711 4.640 -0.000 0.000 0.223 425 D C 0.920 177.088 176.300 -0.220 0.000 1.183 425 D CA -0.051 53.849 54.000 -0.167 0.000 0.933 425 D CB 0.755 41.497 40.800 -0.096 0.000 1.038 425 D HN 0.429 8.799 8.370 0.000 0.000 0.513 426 E N 1.062 121.031 120.200 -0.386 0.000 2.204 426 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 426 E C 1.865 178.282 176.600 -0.304 0.000 0.990 426 E CA 0.945 56.976 56.400 -0.616 0.000 0.821 426 E CB 0.022 28.939 29.700 -1.305 0.000 0.750 426 E HN 0.544 8.904 8.360 0.000 0.000 0.477 427 c N 0.421 118.893 118.600 -0.214 0.000 2.489 427 c HA -0.075 4.495 4.570 -0.000 0.000 0.279 427 c C 2.578 176.632 174.090 -0.060 0.000 1.266 427 c CA 0.713 56.976 56.329 -0.110 0.000 1.707 427 c CB -0.713 41.766 42.510 -0.053 0.000 2.059 427 c HN 0.533 8.763 8.230 0.000 0.000 0.481 428 E N 1.228 121.396 120.200 -0.053 0.000 2.150 428 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 428 E C 1.782 178.371 176.600 -0.019 0.000 0.985 428 E CA 1.352 57.734 56.400 -0.031 0.000 0.814 428 E CB -0.272 29.410 29.700 -0.029 0.000 0.752 428 E HN 0.662 9.022 8.360 0.000 0.000 0.466 429 N N -0.407 118.284 118.700 -0.015 0.000 2.106 429 N HA -0.050 4.690 4.740 -0.000 0.000 0.188 429 N C 0.375 175.912 175.510 0.046 0.000 1.029 429 N CA 1.585 54.655 53.050 0.034 0.000 0.848 429 N CB 0.186 38.731 38.487 0.098 0.000 1.007 429 N HN 0.297 8.677 8.380 0.000 0.000 0.423 430 G N -3.120 105.717 108.800 0.062 0.000 2.699 430 G HA2 0.270 4.230 3.960 -0.000 0.000 0.686 430 G HA3 0.270 4.230 3.960 -0.000 0.000 0.686 430 G C 0.504 175.398 174.900 -0.009 0.000 1.301 430 G CA -0.309 44.802 45.100 0.019 0.000 0.816 430 G HN 1.168 9.458 8.290 0.000 0.000 0.595 431 G N -1.636 107.110 108.800 -0.089 0.000 2.179 431 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.260 431 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.260 431 G C 1.044 175.736 174.900 -0.346 0.000 0.977 431 G CA 1.177 46.141 45.100 -0.226 0.000 0.641 431 G HN 1.482 9.772 8.290 0.000 0.000 0.533 432 F N -0.409 119.417 119.950 -0.206 0.000 2.559 432 F HA 0.473 5.000 4.527 -0.000 0.000 0.286 432 F C 1.638 177.339 175.800 -0.165 0.000 1.108 432 F CA 0.539 58.367 58.000 -0.285 0.000 1.436 432 F CB 0.723 39.278 39.000 -0.742 0.000 1.130 432 F HN 0.358 8.658 8.300 0.000 0.000 0.584 433 c N 0.794 119.409 118.600 0.025 0.000 2.432 433 c HA 0.433 5.003 4.570 -0.000 0.000 0.334 433 c C 1.258 175.369 174.090 0.035 0.000 1.155 433 c CA -0.445 55.944 56.329 0.099 0.000 1.335 433 c CB 0.062 42.656 42.510 0.139 0.000 1.964 433 c HN 0.412 8.642 8.230 0.000 0.000 0.444 434 S N 3.603 119.325 115.700 0.037 0.000 2.528 434 S HA 0.253 4.723 4.470 -0.000 0.000 0.219 434 S C 0.936 175.540 174.600 0.007 0.000 0.985 434 S CA 0.568 58.774 58.200 0.010 0.000 0.914 434 S CB 0.133 63.337 63.200 0.007 0.000 0.776 434 S HN 1.124 9.434 8.310 0.000 0.000 0.526 435 G N 1.126 109.935 108.800 0.015 0.000 2.945 435 G HA2 0.532 4.492 3.960 -0.000 0.000 0.156 435 G HA3 0.532 4.492 3.960 -0.000 0.000 0.156 435 G C -0.720 174.165 174.900 -0.025 0.000 1.375 435 G CA -0.518 44.581 45.100 -0.001 0.000 1.039 435 G HN 0.246 8.536 8.290 0.000 0.000 0.586 436 V N -0.026 119.855 119.914 -0.055 0.000 2.461 436 V HA 0.369 4.489 4.120 -0.000 0.000 0.275 436 V C -0.068 175.898 176.094 -0.213 0.000 1.047 436 V CA -0.673 61.548 62.300 -0.131 0.000 0.955 436 V CB 0.651 32.386 31.823 -0.147 0.000 0.988 436 V HN 0.622 8.812 8.190 0.000 0.000 0.471 437 c N 6.820 125.292 118.600 -0.212 0.000 2.322 437 c HA 0.627 5.197 4.570 -0.000 0.000 0.324 437 c C -0.438 173.534 174.090 -0.196 0.000 1.284 437 c CA -0.467 55.775 56.329 -0.145 0.000 1.606 437 c CB -0.110 42.377 42.510 -0.037 0.000 2.251 437 c HN 0.909 9.139 8.230 0.000 0.000 0.502 438 H N 3.965 123.093 119.070 0.097 0.000 2.587 438 H HA 0.319 4.875 4.556 -0.000 0.000 0.325 438 H C -0.176 175.201 175.328 0.082 0.000 1.012 438 H CA -0.224 55.861 56.048 0.062 0.000 1.213 438 H CB 1.212 31.001 29.762 0.044 0.000 1.431 438 H HN 0.749 9.029 8.280 0.000 0.000 0.492 439 N N 3.002 121.797 118.700 0.158 0.000 2.518 439 N HA 0.209 4.949 4.740 -0.000 0.000 0.266 439 N C -0.789 174.765 175.510 0.073 0.000 1.196 439 N CA -0.000 53.103 53.050 0.089 0.000 0.947 439 N CB 0.616 39.112 38.487 0.015 0.000 1.098 439 N HN 0.493 8.873 8.380 0.000 0.000 0.450 440 L N 2.859 124.113 121.223 0.051 0.000 2.327 440 L HA 0.568 4.908 4.340 -0.000 0.000 0.258 440 L C -2.327 174.532 176.870 -0.018 0.000 1.024 440 L CA -2.237 52.618 54.840 0.025 0.000 0.825 440 L CB 2.594 44.671 42.059 0.029 0.000 1.386 440 L HN 0.492 8.722 8.230 0.000 0.000 0.417 441 P HA 0.238 4.658 4.420 0.000 0.000 0.280 441 P C 0.422 177.745 177.300 0.038 0.000 1.300 441 P CA 0.336 63.444 63.100 0.012 0.000 0.785 441 P CB 0.922 32.712 31.700 0.148 0.000 0.874 442 G N 1.672 110.347 108.800 -0.209 0.000 2.232 442 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.226 442 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.226 442 G C 0.363 175.247 174.900 -0.025 0.000 0.996 442 G CA 0.419 45.505 45.100 -0.023 0.000 0.626 442 G HN 0.777 9.067 8.290 0.000 0.000 0.509 443 T N -1.108 113.430 114.554 -0.028 0.000 2.644 443 T HA 0.723 5.073 4.350 -0.000 0.000 0.288 443 T C -1.677 173.103 174.700 0.133 0.000 1.332 443 T CA 0.665 62.780 62.100 0.026 0.000 1.077 443 T CB 0.714 69.541 68.868 -0.068 0.000 1.799 443 T HN 1.662 9.902 8.240 0.000 0.000 0.451 444 F N -0.105 119.793 119.950 -0.086 0.000 2.741 444 F HA 0.803 5.330 4.527 0.000 0.000 0.311 444 F C -1.188 174.600 175.800 -0.019 0.000 1.149 444 F CA -1.029 56.933 58.000 -0.063 0.000 0.930 444 F CB 1.364 40.301 39.000 -0.105 0.000 1.312 444 F HN 0.612 8.912 8.300 0.000 0.000 0.450 445 E N 1.230 121.494 120.200 0.105 0.000 2.171 445 E HA 0.517 4.867 4.350 -0.000 0.000 0.271 445 E C -1.794 174.872 176.600 0.110 0.000 0.916 445 E CA -0.736 55.673 56.400 0.014 0.000 0.774 445 E CB 1.868 31.624 29.700 0.094 0.000 1.128 445 E HN 0.908 9.268 8.360 0.000 0.000 0.403 446 c N 6.595 125.223 118.600 0.046 0.000 2.293 446 c HA 0.496 5.066 4.570 -0.000 0.000 0.323 446 c C -0.605 173.499 174.090 0.024 0.000 1.240 446 c CA -0.674 55.715 56.329 0.099 0.000 1.497 446 c CB -0.809 41.826 42.510 0.208 0.000 2.171 446 c HN 0.668 8.898 8.230 0.000 0.000 0.465 447 I N 5.818 126.380 120.570 -0.013 0.000 2.352 447 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 447 I C 0.159 176.278 176.117 0.002 0.000 1.036 447 I CA 0.562 61.858 61.300 -0.006 0.000 1.336 447 I CB 0.521 38.511 38.000 -0.016 0.000 1.407 447 I HN 0.627 8.837 8.210 0.000 0.000 0.497 448 c N 5.521 124.127 118.600 0.010 0.000 2.291 448 c HA 0.929 5.499 4.570 -0.000 0.000 0.322 448 c C 0.553 174.648 174.090 0.009 0.000 1.205 448 c CA -0.633 55.703 56.329 0.012 0.000 1.495 448 c CB -0.512 42.008 42.510 0.017 0.000 2.127 448 c HN 1.022 9.252 8.230 0.000 0.000 0.452 449 G N 4.224 113.028 108.800 0.008 0.000 2.316 449 G HA2 0.473 4.433 3.960 -0.000 0.000 0.296 449 G HA3 0.473 4.433 3.960 -0.000 0.000 0.296 449 G C -2.132 172.772 174.900 0.007 0.000 1.399 449 G CA -0.401 44.703 45.100 0.007 0.000 0.833 449 G HN 0.322 8.612 8.290 0.000 0.000 0.565 450 P HA 0.153 4.573 4.420 0.000 0.000 0.203 450 P C 0.478 177.782 177.300 0.007 0.000 1.202 450 P CA 2.257 65.360 63.100 0.006 0.000 0.917 450 P CB 0.618 32.321 31.700 0.005 0.000 0.750 451 D N -3.461 116.944 120.400 0.008 0.000 1.756 451 D HA 0.018 4.658 4.640 -0.000 0.000 0.648 451 D C 1.634 177.940 176.300 0.010 0.000 0.769 451 D CA 0.194 54.200 54.000 0.010 0.000 1.133 451 D CB -0.370 40.436 40.800 0.009 0.000 1.444 451 D HN -0.124 8.246 8.370 0.000 0.000 0.482 452 S N -0.019 115.686 115.700 0.008 0.000 2.325 452 S HA 0.292 4.761 4.470 -0.000 0.000 0.214 452 S C 1.067 175.671 174.600 0.008 0.000 1.031 452 S CA 0.801 59.006 58.200 0.007 0.000 0.972 452 S CB 0.142 63.345 63.200 0.006 0.000 0.908 452 S HN 0.376 8.686 8.310 0.000 0.000 0.453 453 A N 3.316 126.140 122.820 0.007 0.000 2.654 453 A HA 0.565 4.885 4.320 -0.000 0.000 0.345 453 A C 0.063 177.652 177.584 0.008 0.000 1.368 453 A CA -0.755 51.286 52.037 0.007 0.000 0.895 453 A CB -0.122 18.881 19.000 0.005 0.000 1.143 453 A HN 0.355 8.505 8.150 0.000 0.000 0.490 454 L N -0.957 120.272 121.223 0.010 0.000 2.448 454 L HA 0.975 5.315 4.340 -0.000 0.000 0.258 454 L C -0.038 176.838 176.870 0.011 0.000 1.104 454 L CA -0.607 54.239 54.840 0.011 0.000 0.800 454 L CB 0.560 42.629 42.059 0.016 0.000 1.241 454 L HN 0.662 8.892 8.230 0.000 0.000 0.472 455 A N -0.004 122.823 122.820 0.011 0.000 2.476 455 A HA 0.640 4.960 4.320 -0.000 0.000 0.280 455 A C 0.016 177.605 177.584 0.008 0.000 1.081 455 A CA -0.046 51.996 52.037 0.008 0.000 0.753 455 A CB 0.717 19.720 19.000 0.004 0.000 1.248 455 A HN 1.089 9.239 8.150 0.000 0.000 0.424 456 G N 1.615 110.421 108.800 0.010 0.000 2.349 456 G HA2 0.505 4.465 3.960 -0.000 0.000 0.281 456 G HA3 0.505 4.465 3.960 -0.000 0.000 0.281 456 G C -0.256 174.637 174.900 -0.013 0.000 1.182 456 G CA -0.179 44.927 45.100 0.010 0.000 0.899 456 G HN 0.765 9.055 8.290 0.000 0.000 0.455 457 Q N 0.950 120.732 119.800 -0.030 0.000 2.306 457 Q HA 0.524 4.864 4.340 -0.000 0.000 0.265 457 Q C -1.030 174.882 176.000 -0.147 0.000 1.022 457 Q CA -0.901 54.861 55.803 -0.068 0.000 0.853 457 Q CB 2.701 31.407 28.738 -0.054 0.000 1.327 457 Q HN 0.405 8.675 8.270 0.000 0.000 0.449 458 I N 1.189 121.648 120.570 -0.184 0.000 2.339 458 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 458 I C 0.989 176.844 176.117 -0.437 0.000 0.994 458 I CA 0.589 61.712 61.300 -0.294 0.000 1.191 458 I CB 1.192 39.085 38.000 -0.177 0.000 1.343 458 I HN 0.922 9.132 8.210 0.000 0.000 0.458 459 G N 3.694 111.936 108.800 -0.930 0.000 2.184 459 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.264 459 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.264 459 G C 0.356 174.965 174.900 -0.485 0.000 0.975 459 G CA 0.519 45.057 45.100 -0.936 0.000 0.642 459 G HN 0.835 9.125 8.290 0.000 0.000 0.536 460 T N -2.257 112.092 114.554 -0.341 0.000 2.916 460 T HA 0.635 4.985 4.350 -0.000 0.000 0.292 460 T C -0.684 174.109 174.700 0.154 0.000 1.055 460 T CA -0.131 61.985 62.100 0.026 0.000 1.009 460 T CB 3.029 71.897 68.868 0.000 0.000 1.118 460 T HN 0.083 8.323 8.240 0.000 0.000 0.497 461 D N -0.557 119.971 120.400 0.213 0.000 2.423 461 D HA 0.414 5.054 4.640 -0.000 0.000 0.255 461 D C 0.355 176.713 176.300 0.097 0.000 1.174 461 D CA -0.802 53.311 54.000 0.189 0.000 1.008 461 D CB 1.068 41.958 40.800 0.150 0.000 1.101 461 D HN 0.791 9.161 8.370 0.000 0.000 0.516 462 c N 0.000 118.645 118.600 0.075 0.000 2.653 462 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 462 c CA 0.000 56.355 56.329 0.043 0.000 1.963 462 c CB 0.000 42.530 42.510 0.033 0.000 2.134 462 c HN 0.000 8.230 8.230 0.000 0.000 0.568