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 2rqc_1_A DATA FIRST_RESID 376 DATA SEQUENCE GSSGSSGLTQ QSIGAAGSQK EGPEGANLFI YHLPQEFGDQ DLLQMFMPFG DATA SEQUENCE NVVSAKVFID KQTNLSKCFG FVSYDNPVSA QAAIQSMNGF QIGMKRLKVQ DATA SEQUENCE LKRSKNDSKS GPSSG 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 376 G HA2 0.000 nan 3.960 nan 0.000 0.244 376 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 376 G C 0.000 174.896 174.900 -0.006 0.000 0.946 376 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 377 S N -0.380 115.316 115.700 -0.006 0.000 2.636 377 S HA 0.095 4.562 4.470 -0.004 0.000 0.266 377 S C -0.497 174.100 174.600 -0.005 0.000 1.147 377 S CA -0.666 57.531 58.200 -0.005 0.000 0.815 377 S CB 1.477 64.675 63.200 -0.003 0.000 1.119 377 S HN -0.063 8.243 8.310 -0.007 0.000 0.470 378 S N 0.550 116.247 115.700 -0.004 0.000 2.607 378 S HA -0.049 4.417 4.470 -0.007 0.000 0.224 378 S C 1.142 175.739 174.600 -0.004 0.000 0.969 378 S CA 0.336 58.533 58.200 -0.004 0.000 0.927 378 S CB -0.059 63.140 63.200 -0.001 0.000 0.772 378 S HN 0.302 8.611 8.310 -0.002 0.000 0.533 379 G N 1.214 110.012 108.800 -0.004 0.000 2.435 379 G HA2 -0.392 3.566 3.960 -0.003 0.000 0.245 379 G HA3 -0.392 3.565 3.960 -0.005 0.000 0.245 379 G C -0.877 174.021 174.900 -0.002 0.000 1.073 379 G CA 0.506 45.604 45.100 -0.003 0.000 0.638 379 G HN -0.136 8.064 8.290 -0.003 0.088 0.521 380 S N -1.457 114.242 115.700 -0.001 0.000 2.543 380 S HA 0.272 4.742 4.470 0.001 0.000 0.274 380 S C -0.155 174.446 174.600 0.002 0.000 1.149 380 S CA -1.641 56.559 58.200 0.000 0.000 0.866 380 S CB 0.705 63.904 63.200 -0.001 0.000 1.111 380 S HN -0.525 7.674 8.310 -0.002 0.110 0.457 381 S N 5.018 120.720 115.700 0.004 0.000 2.561 381 S HA 0.092 4.567 4.470 0.009 0.000 0.225 381 S C 0.788 175.392 174.600 0.007 0.000 0.977 381 S CA 0.965 59.169 58.200 0.007 0.000 0.926 381 S CB -0.193 63.012 63.200 0.009 0.000 0.769 381 S HN 0.522 8.835 8.310 0.004 0.000 0.533 382 G N 0.231 109.034 108.800 0.005 0.000 3.042 382 G HA2 0.085 4.048 3.960 0.006 0.000 0.212 382 G HA3 0.085 4.046 3.960 0.003 0.000 0.212 382 G C -0.250 174.650 174.900 0.000 0.000 1.166 382 G CA -0.364 44.738 45.100 0.004 0.000 0.767 382 G HN -0.587 7.648 8.290 0.003 0.057 0.546 383 L N -0.102 121.120 121.223 -0.001 0.000 2.417 383 L HA 0.066 4.401 4.340 -0.008 0.000 0.268 383 L C 0.646 177.509 176.870 -0.011 0.000 1.158 383 L CA 0.211 55.047 54.840 -0.007 0.000 0.819 383 L CB 1.441 43.496 42.059 -0.007 0.000 1.112 383 L HN -0.890 7.276 8.230 0.001 0.065 0.458 384 T N -1.458 113.083 114.554 -0.021 0.000 3.317 384 T HA -0.070 4.260 4.350 -0.034 0.000 0.250 384 T C -0.699 173.972 174.700 -0.048 0.000 1.106 384 T CA 0.124 62.200 62.100 -0.039 0.000 0.986 384 T CB -0.209 68.628 68.868 -0.052 0.000 1.010 384 T HN 0.016 8.244 8.240 -0.021 0.000 0.560 385 Q N -2.035 117.748 119.800 -0.029 0.000 2.693 385 Q HA 0.212 4.533 4.340 -0.032 0.000 0.306 385 Q C -2.382 173.611 176.000 -0.012 0.000 0.969 385 Q CA -0.789 54.998 55.803 -0.027 0.000 0.757 385 Q CB 4.219 32.939 28.738 -0.030 0.000 1.494 385 Q HN -0.451 7.689 8.270 -0.019 0.118 0.459 386 Q N -2.981 116.812 119.800 -0.012 0.000 2.626 386 Q HA 0.224 4.561 4.340 -0.004 0.000 0.300 386 Q C -0.957 175.036 176.000 -0.012 0.000 0.988 386 Q CA -1.347 54.452 55.803 -0.007 0.000 0.761 386 Q CB 2.089 30.828 28.738 0.000 0.000 1.494 386 Q HN -0.030 8.230 8.270 -0.017 0.000 0.439 387 S N 0.034 115.727 115.700 -0.010 0.000 2.558 387 S HA -0.101 4.361 4.470 -0.015 0.000 0.288 387 S C 0.208 174.797 174.600 -0.019 0.000 1.318 387 S CA 0.857 59.049 58.200 -0.014 0.000 1.056 387 S CB 0.431 63.625 63.200 -0.010 0.000 0.853 387 S HN 0.114 8.420 8.310 -0.006 0.000 0.505 388 I N 6.361 126.917 120.570 -0.023 0.000 2.280 388 I HA -0.065 4.086 4.170 -0.031 0.000 0.287 388 I C -0.058 176.043 176.117 -0.027 0.000 1.121 388 I CA -0.443 60.840 61.300 -0.029 0.000 1.798 388 I CB -2.934 35.046 38.000 -0.033 0.000 1.489 388 I HN 0.333 8.530 8.210 -0.022 0.000 0.805 389 G N 2.485 111.270 108.800 -0.024 0.000 3.233 389 G HA2 0.098 4.045 3.960 -0.022 0.000 0.234 389 G HA3 0.098 4.047 3.960 -0.018 0.000 0.234 389 G C -0.867 174.017 174.900 -0.026 0.000 1.137 389 G CA -0.234 44.853 45.100 -0.022 0.000 0.763 389 G HN -0.131 8.074 8.290 -0.024 0.071 0.549 390 A N -1.939 120.861 122.820 -0.033 0.000 2.287 390 A HA 0.410 4.819 4.320 -0.035 -0.109 0.214 390 A C -1.489 176.071 177.584 -0.039 0.000 1.228 390 A CA -0.227 51.787 52.037 -0.039 0.000 0.939 390 A CB 1.030 19.998 19.000 -0.052 0.000 0.992 390 A HN 0.034 8.094 8.150 -0.034 0.069 0.502 391 A N -1.284 121.511 122.820 -0.041 0.000 2.309 391 A HA 0.436 4.917 4.320 -0.042 -0.186 0.298 391 A C 0.892 178.452 177.584 -0.040 0.000 1.165 391 A CA -1.073 50.937 52.037 -0.044 0.000 0.821 391 A CB 0.512 19.479 19.000 -0.055 0.000 1.102 391 A HN -0.472 7.654 8.150 -0.040 0.000 0.500 392 G N 3.437 112.213 108.800 -0.039 0.000 2.176 392 G HA2 -0.358 3.656 3.960 -0.044 0.000 0.253 392 G HA3 -0.358 3.579 3.960 -0.039 0.000 0.253 392 G C -0.210 174.671 174.900 -0.032 0.000 0.979 392 G CA 0.138 45.215 45.100 -0.039 0.000 0.641 392 G HN 0.029 8.465 8.290 -0.038 -0.169 0.530 393 S N 0.286 115.970 115.700 -0.026 0.000 2.646 393 S HA 0.130 4.586 4.470 -0.023 0.000 0.273 393 S C -0.822 173.769 174.600 -0.015 0.000 1.168 393 S CA -1.330 56.857 58.200 -0.022 0.000 1.013 393 S CB 0.929 64.117 63.200 -0.021 0.000 1.098 393 S HN -0.714 7.500 8.310 -0.027 0.080 0.544 394 Q N -3.244 116.547 119.800 -0.016 0.000 1.859 394 Q HA 0.080 4.417 4.340 -0.004 0.000 0.180 394 Q C -1.046 174.936 176.000 -0.029 0.000 0.765 394 Q CA -0.500 55.293 55.803 -0.017 0.000 0.888 394 Q CB 1.295 30.020 28.738 -0.021 0.000 1.230 394 Q HN 0.246 8.506 8.270 -0.018 0.000 0.402 395 K N 3.363 123.750 120.400 -0.022 0.000 2.447 395 K HA -0.137 4.169 4.320 -0.023 0.000 0.281 395 K C -0.554 176.034 176.600 -0.021 0.000 1.031 395 K CA 0.734 57.009 56.287 -0.021 0.000 1.019 395 K CB 0.646 33.138 32.500 -0.014 0.000 0.918 395 K HN -0.756 7.483 8.250 -0.018 0.000 0.476 396 E N 5.778 125.962 120.200 -0.027 0.000 2.259 396 E HA 0.036 4.373 4.350 -0.022 0.000 0.281 396 E C 0.332 176.936 176.600 0.006 0.000 1.037 396 E CA -0.173 56.214 56.400 -0.022 0.000 0.854 396 E CB 0.886 30.561 29.700 -0.041 0.000 1.051 396 E HN 0.125 8.468 8.360 -0.029 0.000 0.409 397 G N 3.198 112.016 108.800 0.030 0.000 2.634 397 G HA2 0.044 4.029 3.960 0.042 0.000 0.255 397 G HA3 0.044 4.051 3.960 0.078 0.000 0.255 397 G C -1.695 173.236 174.900 0.052 0.000 1.205 397 G CA -1.511 43.620 45.100 0.052 0.000 0.884 397 G HN -0.407 7.905 8.290 0.037 0.000 0.549 398 P HA 0.011 4.452 4.420 0.034 0.000 0.274 398 P C -0.789 176.542 177.300 0.053 0.000 1.260 398 P CA -0.917 62.211 63.100 0.047 0.000 0.793 398 P CB 1.178 32.906 31.700 0.047 0.000 1.048 399 E N 0.123 120.347 120.200 0.040 0.000 2.585 399 E HA -0.392 3.980 4.350 0.036 0.000 0.252 399 E C 1.070 177.698 176.600 0.046 0.000 0.981 399 E CA 1.628 58.050 56.400 0.037 0.000 0.943 399 E CB -0.172 29.543 29.700 0.026 0.000 0.923 399 E HN 0.178 8.558 8.360 0.033 0.000 0.486 400 G N 3.770 112.601 108.800 0.053 0.000 2.179 400 G HA2 -0.284 3.710 3.960 0.057 0.000 0.260 400 G HA3 -0.284 3.703 3.960 0.046 0.000 0.260 400 G C -0.135 174.814 174.900 0.082 0.000 0.977 400 G CA 0.549 45.683 45.100 0.058 0.000 0.641 400 G HN 0.571 8.892 8.290 0.051 0.000 0.533 401 A N -0.310 122.574 122.820 0.106 0.000 2.390 401 A HA 0.135 4.556 4.320 0.169 0.000 0.232 401 A C -1.951 175.765 177.584 0.220 0.000 1.233 401 A CA -0.217 51.919 52.037 0.166 0.000 0.907 401 A CB 1.351 20.445 19.000 0.157 0.000 0.967 401 A HN 0.103 8.118 8.150 0.090 0.189 0.512 402 N N -1.203 117.597 118.700 0.167 0.000 2.438 402 N HA 0.493 5.491 4.740 0.183 -0.148 0.282 402 N C -1.030 174.606 175.510 0.210 0.000 1.037 402 N CA -1.212 51.941 53.050 0.173 0.000 0.942 402 N CB 1.673 40.230 38.487 0.116 0.000 1.136 402 N HN -0.711 7.747 8.380 0.131 0.000 0.481 403 L N 0.168 121.542 121.223 0.251 0.000 2.333 403 L HA 0.679 5.326 4.340 0.257 -0.153 0.269 403 L C -1.509 175.582 176.870 0.369 0.000 1.010 403 L CA -1.126 53.873 54.840 0.265 0.000 0.818 403 L CB 4.081 46.270 42.059 0.216 0.000 1.306 403 L HN 0.577 8.948 8.230 0.235 0.000 0.430 404 F N 4.121 124.151 119.950 0.134 0.000 2.467 404 F HA 0.689 5.334 4.527 -0.065 -0.157 0.336 404 F C -2.461 173.324 175.800 -0.024 0.000 1.123 404 F CA -2.326 55.697 58.000 0.039 0.000 0.964 404 F CB 3.796 42.858 39.000 0.103 0.000 1.136 404 F HN 0.818 9.334 8.300 0.361 0.000 0.447 405 I N 7.035 127.275 120.570 -0.550 0.000 2.474 405 I HA 0.780 4.949 4.170 -0.299 -0.178 0.294 405 I C -2.165 173.537 176.117 -0.692 0.000 1.005 405 I CA -1.773 59.247 61.300 -0.467 0.000 1.113 405 I CB 2.935 40.773 38.000 -0.270 0.000 1.289 405 I HN 0.918 8.664 8.210 -0.605 0.100 0.436 406 Y N 5.805 125.734 120.300 -0.619 0.000 2.553 406 Y HA 0.631 5.046 4.550 -0.468 -0.146 0.347 406 Y C -1.012 174.696 175.900 -0.320 0.000 1.019 406 Y CA -0.983 56.771 58.100 -0.576 0.000 1.032 406 Y CB 4.314 42.300 38.460 -0.790 0.000 1.284 406 Y HN 0.828 8.954 8.280 -0.256 0.000 0.466 407 H N -2.175 116.704 119.070 -0.319 0.000 3.071 407 H HA -0.382 4.063 4.556 -0.185 0.000 0.243 407 H C -1.068 174.139 175.328 -0.202 0.000 1.221 407 H CA 1.509 57.466 56.048 -0.152 0.000 1.109 407 H CB -2.863 26.919 29.762 0.032 0.000 1.236 407 H HN 0.337 7.924 8.280 -1.155 0.000 0.332 408 L N 0.075 121.164 121.223 -0.224 0.000 2.476 408 L HA 0.103 4.220 4.340 -0.371 0.000 0.264 408 L C -1.256 175.482 176.870 -0.220 0.000 1.224 408 L CA -0.932 53.726 54.840 -0.303 0.000 0.821 408 L CB -0.347 41.514 42.059 -0.330 0.000 1.101 408 L HN -0.223 7.709 8.230 -0.340 0.094 0.488 409 P HA -0.012 4.375 4.420 -0.054 0.000 0.270 409 P C -0.518 176.778 177.300 -0.007 0.000 1.223 409 P CA 0.256 63.309 63.100 -0.079 0.000 0.785 409 P CB 0.757 32.451 31.700 -0.009 0.000 0.923 410 Q N -0.941 118.867 119.800 0.014 0.000 2.432 410 Q HA -0.219 4.119 4.340 -0.004 0.000 0.205 410 Q C 1.332 177.357 176.000 0.042 0.000 0.945 410 Q CA 2.594 58.407 55.803 0.016 0.000 0.924 410 Q CB -0.018 28.726 28.738 0.010 0.000 1.016 410 Q HN 0.390 8.669 8.270 0.015 0.000 0.503 411 E N -3.056 117.190 120.200 0.078 0.000 2.481 411 E HA 0.000 4.377 4.350 0.045 0.000 0.198 411 E C -0.938 175.741 176.600 0.131 0.000 1.027 411 E CA -1.162 55.287 56.400 0.080 0.000 0.900 411 E CB -0.970 28.769 29.700 0.065 0.000 0.993 411 E HN 0.231 8.608 8.360 0.086 0.034 0.482 412 F N 2.600 122.531 119.950 -0.032 0.000 2.504 412 F HA -0.220 4.296 4.527 -0.019 0.000 0.369 412 F C 0.004 175.777 175.800 -0.046 0.000 1.082 412 F CA 1.484 59.465 58.000 -0.032 0.000 1.216 412 F CB 0.481 39.461 39.000 -0.033 0.000 1.108 412 F HN -0.877 7.418 8.300 0.265 0.165 0.554 413 G N 5.031 113.714 108.800 -0.196 0.000 2.552 413 G HA2 0.295 4.208 3.960 -0.078 0.000 0.324 413 G HA3 0.295 4.158 3.960 -0.161 0.000 0.324 413 G C -1.151 173.643 174.900 -0.176 0.000 1.217 413 G CA -1.845 43.164 45.100 -0.152 0.000 0.989 413 G HN 0.147 8.494 8.290 -0.431 -0.316 0.490 414 D N -0.941 119.393 120.400 -0.109 0.000 2.178 414 D HA -0.372 4.237 4.640 -0.052 0.000 0.201 414 D C 2.089 178.324 176.300 -0.108 0.000 0.980 414 D CA 4.057 58.008 54.000 -0.081 0.000 0.842 414 D CB -0.079 40.687 40.800 -0.056 0.000 0.948 414 D HN 0.375 8.690 8.370 -0.091 0.000 0.472 415 Q N -1.771 117.947 119.800 -0.136 0.000 2.187 415 Q HA -0.178 4.103 4.340 -0.098 0.000 0.199 415 Q C 1.646 177.530 176.000 -0.195 0.000 0.957 415 Q CA 2.992 58.715 55.803 -0.134 0.000 0.857 415 Q CB -0.054 28.616 28.738 -0.114 0.000 0.929 415 Q HN 0.320 8.488 8.270 -0.138 0.019 0.453 416 D N 0.670 120.854 120.400 -0.359 0.000 2.117 416 D HA -0.265 4.131 4.640 -0.406 0.000 0.198 416 D C 2.262 178.303 176.300 -0.432 0.000 0.982 416 D CA 3.626 57.257 54.000 -0.614 0.000 0.828 416 D CB -0.145 39.835 40.800 -1.366 0.000 0.967 416 D HN -0.770 7.273 8.370 -0.371 0.104 0.464 417 L N -0.395 120.677 121.223 -0.251 0.000 2.093 417 L HA -0.201 4.419 4.340 0.466 0.000 0.208 417 L C 1.799 178.746 176.870 0.129 0.000 1.085 417 L CA 2.751 57.678 54.840 0.146 0.000 0.755 417 L CB -0.048 42.077 42.059 0.109 0.000 0.904 417 L HN -0.277 7.746 8.230 -0.344 0.000 0.435 418 L N -1.058 120.171 121.223 0.009 0.000 1.994 418 L HA -0.445 3.912 4.340 0.028 0.000 0.208 418 L C 1.683 178.585 176.870 0.053 0.000 1.071 418 L CA 3.324 58.175 54.840 0.017 0.000 0.745 418 L CB -0.386 41.650 42.059 -0.037 0.000 0.892 418 L HN -0.541 7.655 8.230 -0.057 0.000 0.431 419 Q N -2.231 117.570 119.800 0.003 0.000 2.224 419 Q HA -0.340 3.990 4.340 -0.017 0.000 0.203 419 Q C 2.120 178.130 176.000 0.017 0.000 0.970 419 Q CA 2.503 58.300 55.803 -0.009 0.000 0.865 419 Q CB -0.134 28.577 28.738 -0.045 0.000 0.922 419 Q HN -0.156 8.087 8.270 -0.045 0.000 0.445 420 M N -1.057 118.604 119.600 0.102 0.000 2.175 420 M HA -0.227 4.257 4.480 0.006 0.000 0.264 420 M C 0.476 176.813 176.300 0.061 0.000 1.063 420 M CA 2.232 57.601 55.300 0.115 0.000 1.119 420 M CB 0.243 33.035 32.600 0.320 0.000 1.377 420 M HN -0.299 8.043 8.290 0.119 0.020 0.415 421 F N -4.690 115.305 119.950 0.075 0.000 2.731 421 F HA 0.006 4.819 4.527 0.477 0.000 0.298 421 F C 1.539 177.384 175.800 0.074 0.000 1.106 421 F CA 0.646 58.784 58.000 0.229 0.000 1.329 421 F CB 0.908 40.069 39.000 0.267 0.000 1.100 421 F HN -0.764 7.724 8.300 0.470 0.094 0.592 422 M N 1.581 121.218 119.600 0.061 0.000 2.116 422 M HA -0.309 4.199 4.480 0.046 0.000 0.255 422 M C -0.800 175.405 176.300 -0.158 0.000 1.075 422 M CA 6.286 61.570 55.300 -0.026 0.000 1.087 422 M CB -2.136 30.433 32.600 -0.052 0.000 1.340 422 M HN 0.003 8.344 8.290 0.086 0.000 0.402 423 P HA -0.120 4.240 4.420 -0.307 -0.123 0.225 423 P C 0.022 177.013 177.300 -0.515 0.000 1.148 423 P CA 1.598 64.342 63.100 -0.594 0.000 0.779 423 P CB -0.151 31.038 31.700 -0.852 0.000 0.780 424 F N -4.759 115.258 119.950 0.111 0.000 2.727 424 F HA 0.094 4.626 4.527 0.009 0.000 0.302 424 F C -0.656 175.188 175.800 0.073 0.000 1.097 424 F CA -0.498 57.538 58.000 0.061 0.000 1.330 424 F CB 0.689 39.700 39.000 0.020 0.000 1.084 424 F HN -0.701 7.275 8.300 -0.456 0.051 0.578 425 G N -1.918 107.064 108.800 0.303 0.000 2.362 425 G HA2 -0.189 3.877 3.960 0.176 0.000 0.288 425 G HA3 -0.189 3.936 3.960 0.274 0.000 0.288 425 G C -2.483 172.639 174.900 0.370 0.000 1.305 425 G CA -0.513 44.767 45.100 0.299 0.000 0.910 425 G HN -0.794 7.585 8.290 0.235 0.052 0.518 426 N N 2.144 121.019 118.700 0.292 0.000 2.430 426 N HA -0.025 4.922 4.740 0.119 -0.136 0.265 426 N C -0.729 174.867 175.510 0.142 0.000 1.100 426 N CA -0.595 52.561 53.050 0.176 0.000 0.961 426 N CB 0.344 38.900 38.487 0.115 0.000 1.075 426 N HN 0.179 8.716 8.380 0.261 0.000 0.478 427 V N 2.598 122.499 119.914 -0.021 0.000 2.398 427 V HA 0.109 4.149 4.120 -0.341 -0.125 0.286 427 V C -0.667 175.372 176.094 -0.093 0.000 1.026 427 V CA -0.708 61.473 62.300 -0.198 0.000 0.868 427 V CB 0.682 32.338 31.823 -0.278 0.000 0.982 427 V HN 0.694 9.330 8.190 0.000 -0.446 0.443 428 V N 6.208 126.072 119.914 -0.083 0.000 2.725 428 V HA 0.095 4.203 4.120 -0.021 0.000 0.247 428 V C -0.082 175.985 176.094 -0.044 0.000 1.058 428 V CA 1.541 63.819 62.300 -0.037 0.000 1.080 428 V CB 0.869 32.687 31.823 -0.008 0.000 0.713 428 V HN 0.925 8.935 8.190 -0.121 0.108 0.465 429 S N -3.495 112.165 115.700 -0.067 0.000 2.570 429 S HA 0.123 4.735 4.470 -0.043 -0.168 0.286 429 S C -2.919 171.645 174.600 -0.060 0.000 1.143 429 S CA -0.135 58.037 58.200 -0.048 0.000 0.921 429 S CB 1.120 64.305 63.200 -0.025 0.000 1.108 429 S HN -0.780 7.469 8.310 -0.102 0.000 0.456 430 A N 5.179 127.972 122.820 -0.046 0.000 2.398 430 A HA 0.808 5.267 4.320 -0.040 -0.163 0.301 430 A C -2.703 174.882 177.584 0.002 0.000 1.041 430 A CA -1.102 50.909 52.037 -0.044 0.000 0.711 430 A CB 4.021 22.971 19.000 -0.083 0.000 1.240 430 A HN 0.953 8.979 8.150 -0.038 0.101 0.420 431 K N 2.442 122.878 120.400 0.061 0.000 2.550 431 K HA 0.642 5.300 4.320 0.040 -0.313 0.252 431 K C -2.223 174.459 176.600 0.136 0.000 0.943 431 K CA -0.517 55.833 56.287 0.105 0.000 0.806 431 K CB 4.348 36.944 32.500 0.160 0.000 1.289 431 K HN 0.754 9.052 8.250 0.079 0.000 0.435 432 V N 5.901 125.852 119.914 0.062 0.000 2.481 432 V HA 0.061 4.177 4.120 -0.007 0.000 0.286 432 V C -1.103 174.996 176.094 0.008 0.000 1.042 432 V CA -0.699 61.615 62.300 0.024 0.000 0.928 432 V CB 0.642 32.486 31.823 0.036 0.000 0.986 432 V HN 0.878 9.548 8.190 0.025 -0.465 0.462 433 F N 8.960 128.759 119.950 -0.252 0.000 2.466 433 F HA 0.018 4.492 4.527 -0.088 0.000 0.363 433 F C -1.804 173.809 175.800 -0.311 0.000 1.109 433 F CA 0.295 58.107 58.000 -0.314 0.000 1.161 433 F CB 0.752 39.306 39.000 -0.743 0.000 1.117 433 F HN 0.529 8.746 8.300 -0.139 0.000 0.539 434 I N 7.423 127.720 120.570 -0.454 0.000 2.359 434 I HA 0.275 4.496 4.170 -0.173 -0.155 0.294 434 I C -0.699 175.222 176.117 -0.326 0.000 0.987 434 I CA -3.441 57.687 61.300 -0.286 0.000 1.225 434 I CB 0.576 38.453 38.000 -0.204 0.000 1.366 434 I HN 0.012 7.863 8.210 -0.599 0.000 0.466 435 D N 6.554 126.872 120.400 -0.137 0.000 2.382 435 D HA -0.052 4.565 4.640 -0.039 0.000 0.259 435 D C 0.865 177.115 176.300 -0.083 0.000 1.224 435 D CA 0.535 54.497 54.000 -0.063 0.000 0.894 435 D CB 1.494 42.300 40.800 0.011 0.000 1.127 435 D HN 0.428 8.643 8.370 -0.086 0.104 0.487 436 K N 5.789 126.138 120.400 -0.085 0.000 2.442 436 K HA -0.185 4.082 4.320 -0.088 0.000 0.198 436 K C 0.981 177.561 176.600 -0.033 0.000 1.044 436 K CA 1.826 58.072 56.287 -0.069 0.000 0.948 436 K CB -0.543 31.919 32.500 -0.063 0.000 0.762 436 K HN 0.493 8.692 8.250 -0.085 0.000 0.472 437 Q N -1.623 118.169 119.800 -0.015 0.000 2.339 437 Q HA -0.012 4.325 4.340 -0.004 0.000 0.205 437 Q C 1.324 177.320 176.000 -0.006 0.000 0.925 437 Q CA 1.959 57.760 55.803 -0.003 0.000 0.898 437 Q CB 1.054 29.800 28.738 0.013 0.000 1.013 437 Q HN 0.185 8.722 8.270 -0.009 -0.272 0.504 438 T N -6.913 107.635 114.554 -0.010 0.000 3.009 438 T HA 0.146 4.493 4.350 -0.006 0.000 0.267 438 T C 0.606 175.296 174.700 -0.018 0.000 0.942 438 T CA -0.689 61.406 62.100 -0.008 0.000 0.883 438 T CB 2.024 70.893 68.868 0.002 0.000 1.192 438 T HN -0.668 7.564 8.240 -0.013 0.000 0.524 439 N N -1.255 117.426 118.700 -0.032 0.000 2.741 439 N HA -0.441 4.330 4.740 -0.064 -0.069 0.251 439 N C -1.459 174.028 175.510 -0.038 0.000 1.112 439 N CA 1.836 54.860 53.050 -0.044 0.000 0.750 439 N CB -1.844 36.620 38.487 -0.039 0.000 1.119 439 N HN 0.107 8.464 8.380 -0.037 0.000 0.561 440 L N -2.138 119.067 121.223 -0.029 0.000 2.334 440 L HA 0.254 4.585 4.340 -0.015 0.000 0.275 440 L C -0.090 176.760 176.870 -0.033 0.000 1.036 440 L CA -1.122 53.706 54.840 -0.019 0.000 0.807 440 L CB 2.043 44.100 42.059 -0.002 0.000 1.231 440 L HN -0.892 7.281 8.230 -0.026 0.041 0.438 441 S N 1.600 117.281 115.700 -0.031 0.000 2.564 441 S HA 0.007 4.596 4.470 -0.091 -0.174 0.278 441 S C 0.887 175.452 174.600 -0.059 0.000 1.333 441 S CA 0.422 58.586 58.200 -0.060 0.000 1.048 441 S CB 0.668 63.844 63.200 -0.040 0.000 0.900 441 S HN 0.500 8.701 8.310 -0.012 0.101 0.505 442 K N 5.159 125.495 120.400 -0.106 0.000 2.476 442 K HA 0.126 4.464 4.320 0.030 0.000 0.196 442 K C 0.067 176.609 176.600 -0.097 0.000 1.025 442 K CA -1.201 55.055 56.287 -0.052 0.000 1.138 442 K CB -1.532 30.976 32.500 0.013 0.000 0.860 442 K HN 0.432 8.578 8.250 -0.174 0.000 0.515 443 C N -5.144 114.039 119.300 -0.194 0.000 4.497 443 C HA -0.343 4.095 4.460 -0.235 -0.118 0.268 443 C C -1.707 172.994 174.990 -0.481 0.000 1.343 443 C CA 1.147 59.987 59.018 -0.295 0.000 1.742 443 C CB -2.562 25.013 27.740 -0.274 0.000 1.450 443 C HN 0.056 8.084 8.230 -0.166 0.103 0.733 444 F N -3.960 115.712 119.950 -0.463 0.000 2.576 444 F HA 0.921 5.181 4.527 -0.692 -0.148 0.313 444 F C -2.094 173.485 175.800 -0.369 0.000 1.078 444 F CA -2.850 54.831 58.000 -0.531 0.000 0.921 444 F CB 3.440 42.191 39.000 -0.416 0.000 1.232 444 F HN -0.815 7.137 8.300 -0.491 0.053 0.459 445 G N -1.030 107.517 108.800 -0.423 0.000 2.721 445 G HA2 0.778 4.595 3.960 -0.343 0.000 0.296 445 G HA3 0.778 4.581 3.960 -0.261 0.000 0.296 445 G C -3.233 171.153 174.900 -0.856 0.000 1.383 445 G CA -0.361 44.441 45.100 -0.497 0.000 0.788 445 G HN 0.653 8.539 8.290 -0.498 0.105 0.500 446 F N -4.593 115.390 119.950 0.055 0.000 2.619 446 F HA 0.748 5.504 4.527 0.068 -0.188 0.308 446 F C -1.600 174.135 175.800 -0.108 0.000 1.097 446 F CA -1.155 56.869 58.000 0.039 0.000 0.953 446 F CB 4.978 44.056 39.000 0.129 0.000 1.287 446 F HN 0.792 9.003 8.300 0.027 0.105 0.446 447 V N 0.425 120.366 119.914 0.046 0.000 2.668 447 V HA 0.435 4.629 4.120 -0.119 -0.146 0.304 447 V C -1.390 174.691 176.094 -0.022 0.000 1.071 447 V CA -0.818 61.411 62.300 -0.119 0.000 0.894 447 V CB 3.802 35.397 31.823 -0.380 0.000 1.008 447 V HN 0.112 8.397 8.190 0.159 0.000 0.425 448 S N 7.317 122.967 115.700 -0.082 0.000 2.448 448 S HA 0.473 5.133 4.470 0.086 -0.138 0.320 448 S C -0.936 173.596 174.600 -0.112 0.000 1.071 448 S CA -0.708 57.482 58.200 -0.016 0.000 1.113 448 S CB 0.993 64.193 63.200 -0.000 0.000 0.972 448 S HN 0.863 9.099 8.310 -0.124 0.000 0.465 449 Y N 5.606 125.956 120.300 0.084 0.000 2.326 449 Y HA 0.054 4.805 4.550 0.087 -0.149 0.324 449 Y C 0.562 176.501 175.900 0.064 0.000 1.291 449 Y CA 1.187 59.338 58.100 0.086 0.000 1.348 449 Y CB 1.539 40.064 38.460 0.108 0.000 1.294 449 Y HN 0.483 8.969 8.280 0.343 0.000 0.525 450 D N -0.513 120.025 120.400 0.229 0.000 2.363 450 D HA -0.118 4.585 4.640 0.105 0.000 0.220 450 D C -1.105 175.272 176.300 0.129 0.000 0.994 450 D CA 1.128 55.212 54.000 0.139 0.000 0.890 450 D CB 0.674 41.539 40.800 0.109 0.000 0.906 450 D HN -0.042 8.494 8.370 0.277 0.000 0.530 451 N N -5.969 112.827 118.700 0.160 0.000 2.591 451 N HA 0.187 4.977 4.740 0.083 0.000 0.263 451 N C -2.115 173.445 175.510 0.084 0.000 1.308 451 N CA -2.198 50.912 53.050 0.100 0.000 0.837 451 N CB 0.650 39.181 38.487 0.073 0.000 1.548 451 N HN -0.856 7.612 8.380 0.243 0.058 0.493 452 P HA 0.123 4.704 4.420 0.051 -0.131 0.230 452 P C 0.218 177.507 177.300 -0.018 0.000 1.168 452 P CA 1.318 64.436 63.100 0.030 0.000 0.793 452 P CB 0.621 32.340 31.700 0.032 0.000 0.851 453 V N 0.648 120.547 119.914 -0.025 0.000 2.453 453 V HA -0.358 3.738 4.120 -0.039 0.000 0.247 453 V C 2.198 178.226 176.094 -0.110 0.000 1.048 453 V CA 3.912 66.185 62.300 -0.046 0.000 1.049 453 V CB -0.910 30.901 31.823 -0.019 0.000 0.672 453 V HN -0.240 8.064 8.190 -0.004 -0.116 0.457 454 S N 0.898 116.495 115.700 -0.172 0.000 2.383 454 S HA -0.218 4.200 4.470 -0.236 -0.090 0.227 454 S C 1.915 176.043 174.600 -0.787 0.000 1.026 454 S CA 3.915 61.877 58.200 -0.398 0.000 0.981 454 S CB -0.221 62.758 63.200 -0.368 0.000 0.818 454 S HN -0.006 8.589 8.310 -0.100 -0.345 0.472 455 A N 1.655 124.099 122.820 -0.626 0.000 1.873 455 A HA -0.382 3.686 4.320 -0.421 0.000 0.215 455 A C 1.938 179.445 177.584 -0.127 0.000 1.186 455 A CA 3.226 55.079 52.037 -0.307 0.000 0.616 455 A CB -0.755 18.279 19.000 0.055 0.000 0.823 455 A HN -0.704 7.228 8.150 -0.363 0.000 0.442 456 Q N -1.421 118.320 119.800 -0.098 0.000 2.061 456 Q HA -0.370 3.951 4.340 -0.032 0.000 0.204 456 Q C 2.524 178.459 176.000 -0.109 0.000 0.984 456 Q CA 2.840 58.604 55.803 -0.066 0.000 0.846 456 Q CB -0.331 28.381 28.738 -0.044 0.000 0.902 456 Q HN -0.011 8.203 8.270 -0.094 0.000 0.421 457 A N -1.141 121.592 122.820 -0.144 0.000 1.972 457 A HA -0.366 3.874 4.320 -0.133 0.000 0.219 457 A C 1.543 178.912 177.584 -0.358 0.000 1.169 457 A CA 3.026 54.962 52.037 -0.168 0.000 0.635 457 A CB -0.695 18.253 19.000 -0.085 0.000 0.810 457 A HN 0.302 8.366 8.150 -0.144 0.000 0.446 458 A N -1.836 120.755 122.820 -0.382 0.000 1.929 458 A HA -0.286 3.142 4.320 -1.487 0.000 0.216 458 A C 1.914 179.307 177.584 -0.319 0.000 1.176 458 A CA 2.808 54.501 52.037 -0.573 0.000 0.628 458 A CB -0.569 18.461 19.000 0.050 0.000 0.816 458 A HN -0.325 7.568 8.150 -0.282 0.087 0.444 459 I N -0.807 119.700 120.570 -0.104 0.000 2.179 459 I HA -0.678 3.507 4.170 0.025 0.000 0.242 459 I C 1.952 178.009 176.117 -0.099 0.000 1.088 459 I CA 4.414 65.692 61.300 -0.036 0.000 1.357 459 I CB -0.243 37.764 38.000 0.012 0.000 1.051 459 I HN -0.020 8.063 8.210 -0.081 0.078 0.409 460 Q N -1.593 118.125 119.800 -0.137 0.000 2.291 460 Q HA -0.232 4.065 4.340 -0.072 0.000 0.206 460 Q C 1.926 177.830 176.000 -0.161 0.000 0.976 460 Q CA 2.723 58.454 55.803 -0.120 0.000 0.875 460 Q CB -0.218 28.459 28.738 -0.102 0.000 0.927 460 Q HN 0.092 8.277 8.270 -0.141 0.000 0.450 461 S N -2.705 112.801 115.700 -0.323 0.000 2.483 461 S HA 0.018 4.391 4.470 -0.162 0.000 0.221 461 S C 0.171 174.630 174.600 -0.235 0.000 1.030 461 S CA 2.475 60.465 58.200 -0.350 0.000 0.925 461 S CB 1.109 63.825 63.200 -0.807 0.000 0.795 461 S HN -0.339 7.578 8.310 -0.453 0.122 0.511 462 M N -4.297 115.140 119.600 -0.272 0.000 2.379 462 M HA 0.127 4.598 4.480 -0.016 0.000 0.265 462 M C -0.730 175.593 176.300 0.038 0.000 1.095 462 M CA -1.716 53.499 55.300 -0.141 0.000 1.075 462 M CB 1.116 33.489 32.600 -0.378 0.000 1.443 462 M HN -0.229 7.851 8.290 -0.349 0.000 0.519 463 N N 1.196 119.909 118.700 0.022 0.000 2.427 463 N HA -0.275 4.517 4.740 0.086 0.000 0.269 463 N C 1.279 176.828 175.510 0.064 0.000 1.235 463 N CA 1.973 55.058 53.050 0.058 0.000 0.934 463 N CB -0.163 38.347 38.487 0.039 0.000 1.121 463 N HN -0.497 7.863 8.380 -0.033 0.000 0.480 464 G N 5.431 114.284 108.800 0.088 0.000 2.176 464 G HA2 -0.377 3.613 3.960 0.051 0.000 0.232 464 G HA3 -0.377 3.604 3.960 0.034 0.000 0.232 464 G C -0.843 174.105 174.900 0.078 0.000 0.986 464 G CA -0.110 45.028 45.100 0.063 0.000 0.643 464 G HN 0.605 8.961 8.290 0.110 0.000 0.522 465 F N 2.511 122.451 119.950 -0.017 0.000 2.571 465 F HA -0.082 4.433 4.527 -0.019 0.000 0.384 465 F C -0.750 175.038 175.800 -0.020 0.000 1.058 465 F CA 0.733 58.721 58.000 -0.019 0.000 1.200 465 F CB 1.269 40.256 39.000 -0.020 0.000 1.077 465 F HN -0.655 7.805 8.300 0.266 0.000 0.558 466 Q N 8.891 128.468 119.800 -0.372 0.000 2.279 466 Q HA 0.463 4.946 4.340 -0.070 -0.186 0.256 466 Q C -1.339 174.561 176.000 -0.168 0.000 0.937 466 Q CA -0.230 55.446 55.803 -0.212 0.000 0.933 466 Q CB 1.117 29.725 28.738 -0.217 0.000 1.189 466 Q HN 0.237 8.115 8.270 -0.653 0.000 0.417 467 I N 6.581 127.166 120.570 0.024 0.000 2.571 467 I HA 0.239 4.464 4.170 0.093 0.000 0.289 467 I C -0.697 175.434 176.117 0.023 0.000 1.115 467 I CA -0.979 60.375 61.300 0.089 0.000 1.045 467 I CB 2.048 40.158 38.000 0.182 0.000 1.238 467 I HN 0.937 9.157 8.210 0.016 0.000 0.424 468 G N 8.327 117.142 108.800 0.025 0.000 5.431 468 G HA2 -0.421 3.553 3.960 0.023 0.000 0.322 468 G HA3 -0.421 3.545 3.960 0.009 0.000 0.322 468 G C -0.037 174.860 174.900 -0.005 0.000 1.370 468 G CA 2.238 47.346 45.100 0.013 0.000 0.963 468 G HN 0.390 8.707 8.290 0.045 0.000 0.797 469 M N 2.798 122.389 119.600 -0.015 0.000 3.430 469 M HA 0.121 4.583 4.480 -0.030 0.000 0.501 469 M C -2.055 174.222 176.300 -0.038 0.000 1.556 469 M CA 0.213 55.498 55.300 -0.025 0.000 0.751 469 M CB 1.221 33.811 32.600 -0.017 0.000 1.615 469 M HN -0.229 8.013 8.290 -0.014 0.039 0.573 470 K N -1.999 118.375 120.400 -0.043 0.000 2.556 470 K HA 0.452 4.721 4.320 -0.084 0.000 0.274 470 K C -2.261 174.307 176.600 -0.053 0.000 0.966 470 K CA -1.106 55.141 56.287 -0.066 0.000 0.865 470 K CB 3.628 36.085 32.500 -0.071 0.000 1.444 470 K HN -0.034 8.197 8.250 -0.031 0.000 0.433 471 R N 0.756 121.207 120.500 -0.081 0.000 2.393 471 R HA 0.414 4.956 4.340 0.017 -0.192 0.310 471 R C -0.123 176.206 176.300 0.048 0.000 0.968 471 R CA -1.116 54.972 56.100 -0.020 0.000 0.867 471 R CB 1.590 31.869 30.300 -0.036 0.000 1.124 471 R HN 0.255 8.436 8.270 -0.150 0.000 0.450 472 L N 3.800 125.107 121.223 0.140 0.000 2.426 472 L HA 0.069 4.712 4.340 0.228 -0.167 0.271 472 L C -0.682 176.305 176.870 0.195 0.000 1.169 472 L CA 0.017 54.968 54.840 0.184 0.000 0.836 472 L CB 0.661 42.813 42.059 0.156 0.000 1.112 472 L HN 0.548 8.768 8.230 0.165 0.108 0.465 473 K N 3.645 124.180 120.400 0.225 0.000 2.206 473 K HA 0.664 5.225 4.320 0.129 -0.164 0.264 473 K C -1.625 175.000 176.600 0.042 0.000 0.967 473 K CA -1.010 55.362 56.287 0.141 0.000 0.844 473 K CB 2.302 34.904 32.500 0.170 0.000 1.099 473 K HN 0.609 9.001 8.250 0.237 0.000 0.441 474 V N 5.377 125.330 119.914 0.065 0.000 2.808 474 V HA 0.849 5.192 4.120 0.030 -0.205 0.308 474 V C -1.133 175.027 176.094 0.108 0.000 1.099 474 V CA -1.808 60.542 62.300 0.084 0.000 0.920 474 V CB 2.931 34.846 31.823 0.154 0.000 1.014 474 V HN 0.689 9.338 8.190 0.078 -0.412 0.425 475 Q N 2.965 122.857 119.800 0.152 0.000 2.782 475 Q HA 0.333 4.744 4.340 0.119 0.000 0.308 475 Q C -2.012 174.106 176.000 0.196 0.000 0.883 475 Q CA -1.644 54.256 55.803 0.162 0.000 0.755 475 Q CB 2.576 31.417 28.738 0.171 0.000 1.454 475 Q HN 0.588 8.958 8.270 0.167 0.000 0.452 476 L N 0.186 121.501 121.223 0.153 0.000 2.461 476 L HA -0.041 4.569 4.340 0.168 -0.170 0.272 476 L C 0.561 177.531 176.870 0.167 0.000 1.197 476 L CA 0.349 55.278 54.840 0.148 0.000 0.836 476 L CB 0.189 42.305 42.059 0.094 0.000 1.105 476 L HN 0.344 8.645 8.230 0.118 0.000 0.477 477 K N 3.626 124.132 120.400 0.176 0.000 2.258 477 K HA -0.111 4.313 4.320 0.174 0.000 0.264 477 K C -0.284 176.323 176.600 0.012 0.000 1.007 477 K CA -0.006 56.368 56.287 0.146 0.000 0.941 477 K CB 1.008 33.632 32.500 0.207 0.000 0.966 477 K HN -0.111 8.257 8.250 0.175 -0.013 0.480 478 R N 2.482 122.925 120.500 -0.096 0.000 2.594 478 R HA -0.032 4.257 4.340 -0.086 0.000 0.272 478 R C -1.266 174.981 176.300 -0.087 0.000 1.074 478 R CA 1.081 57.109 56.100 -0.119 0.000 1.105 478 R CB 0.284 30.455 30.300 -0.215 0.000 1.008 478 R HN 0.351 8.516 8.270 -0.176 0.000 0.472 479 S N 0.890 116.549 115.700 -0.068 0.000 2.565 479 S HA 0.020 4.451 4.470 -0.065 0.000 0.274 479 S C -1.151 173.422 174.600 -0.045 0.000 1.144 479 S CA -0.786 57.382 58.200 -0.055 0.000 0.849 479 S CB 2.480 65.658 63.200 -0.037 0.000 1.103 479 S HN -0.197 8.075 8.310 -0.063 0.000 0.455 480 K N 1.812 122.188 120.400 -0.040 0.000 2.412 480 K HA -0.120 4.179 4.320 -0.035 0.000 0.281 480 K C -0.422 176.164 176.600 -0.024 0.000 1.027 480 K CA 1.013 57.281 56.287 -0.032 0.000 0.989 480 K CB 0.345 32.827 32.500 -0.029 0.000 0.935 480 K HN 0.063 8.288 8.250 -0.042 0.000 0.475 481 N N 2.706 121.393 118.700 -0.021 0.000 2.423 481 N HA 0.015 4.747 4.740 -0.013 0.000 0.262 481 N C -2.315 173.187 175.510 -0.014 0.000 1.467 481 N CA 0.197 53.238 53.050 -0.015 0.000 0.847 481 N CB 0.563 39.042 38.487 -0.013 0.000 1.394 481 N HN 0.356 8.722 8.380 -0.024 0.000 0.495 482 D N -1.083 119.308 120.400 -0.016 0.000 2.692 482 D HA 0.243 4.876 4.640 -0.012 0.000 0.290 482 D C -1.589 174.702 176.300 -0.015 0.000 1.281 482 D CA -0.501 53.490 54.000 -0.015 0.000 0.804 482 D CB 1.702 42.492 40.800 -0.017 0.000 1.331 482 D HN -0.052 8.307 8.370 -0.017 0.000 0.432 483 S N -1.714 113.978 115.700 -0.013 0.000 2.607 483 S HA 0.608 5.070 4.470 -0.014 0.000 0.273 483 S C -1.189 173.404 174.600 -0.012 0.000 1.148 483 S CA -0.820 57.373 58.200 -0.012 0.000 0.833 483 S CB 3.144 66.338 63.200 -0.010 0.000 1.130 483 S HN -0.131 8.172 8.310 -0.012 0.000 0.470 484 K N 0.960 121.353 120.400 -0.011 0.000 2.512 484 K HA 0.239 4.552 4.320 -0.011 0.000 0.263 484 K C -1.194 175.400 176.600 -0.009 0.000 0.966 484 K CA -0.687 55.593 56.287 -0.011 0.000 0.851 484 K CB 1.759 34.251 32.500 -0.013 0.000 1.395 484 K HN 0.201 8.444 8.250 -0.011 0.000 0.440 485 S N 0.855 116.550 115.700 -0.009 0.000 2.568 485 S HA 0.028 4.493 4.470 -0.007 0.000 0.282 485 S C 0.629 175.224 174.600 -0.007 0.000 1.338 485 S CA -0.362 57.834 58.200 -0.007 0.000 1.045 485 S CB 0.927 64.123 63.200 -0.007 0.000 0.873 485 S HN 0.004 8.309 8.310 -0.009 0.000 0.516 486 G N 3.332 112.128 108.800 -0.006 0.000 2.551 486 G HA2 -0.064 3.892 3.960 -0.007 0.000 0.214 486 G HA3 -0.064 3.893 3.960 -0.006 0.000 0.214 486 G C -1.640 173.257 174.900 -0.006 0.000 1.250 486 G CA 0.070 45.166 45.100 -0.006 0.000 0.825 486 G HN 0.335 8.621 8.290 -0.006 0.000 0.549 487 P HA 0.127 4.544 4.420 -0.005 0.000 0.276 487 P C -0.882 176.415 177.300 -0.005 0.000 1.230 487 P CA -0.229 62.869 63.100 -0.005 0.000 0.776 487 P CB 1.223 32.921 31.700 -0.004 0.000 0.888 488 S N 0.687 116.384 115.700 -0.005 0.000 2.540 488 S HA 0.154 4.621 4.470 -0.005 0.000 0.218 488 S C 1.028 175.625 174.600 -0.004 0.000 0.977 488 S CA 0.420 58.617 58.200 -0.005 0.000 0.918 488 S CB 0.093 63.289 63.200 -0.005 0.000 0.806 488 S HN 0.184 8.491 8.310 -0.005 0.000 0.496 489 S N -0.531 115.167 115.700 -0.004 0.000 2.603 489 S HA 0.325 4.793 4.470 -0.004 0.000 0.232 489 S C 0.339 174.937 174.600 -0.003 0.000 1.016 489 S CA -0.629 57.569 58.200 -0.003 0.000 0.976 489 S CB 1.364 64.562 63.200 -0.003 0.000 0.921 489 S HN -0.084 8.174 8.310 -0.004 0.050 0.516 490 G N 0.000 108.798 108.800 -0.003 0.000 5.446 490 G HA2 0.000 nan 3.960 nan 0.000 0.244 490 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 490 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 490 G HN 0.000 8.288 8.290 -0.004 0.000 0.925