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 2dny_1_A DATA FIRST_RESID 430 DATA SEQUENCE GSSGSSGKLL RKQESTVMVL RNMVDPKDID DDLEGEVTEE CGKFGAVNRV DATA SEQUENCE IIYQEKQGEE EDAEIIVKIF VEFSIASETH KAIQALNGRW FAGRKVVAEV DATA SEQUENCE YDQERFDNSD LSASGPSSG 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 430 G HA2 0.000 nan 3.960 nan 0.000 0.244 430 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 430 G C 0.000 174.902 174.900 0.003 0.000 0.946 430 G CA 0.000 45.102 45.100 0.003 0.000 0.502 431 S N -0.016 115.686 115.700 0.003 0.000 2.484 431 S HA 0.028 4.499 4.470 0.003 0.000 0.242 431 S C 0.247 174.848 174.600 0.002 0.000 1.158 431 S CA -0.657 57.545 58.200 0.003 0.000 1.162 431 S CB 0.632 63.834 63.200 0.004 0.000 0.850 431 S HN 0.164 8.476 8.310 0.004 0.000 0.477 432 S N 1.421 117.123 115.700 0.002 0.000 3.486 432 S HA -0.232 4.239 4.470 0.002 0.000 0.371 432 S C -0.717 173.884 174.600 0.002 0.000 1.001 432 S CA 0.917 59.118 58.200 0.002 0.000 1.164 432 S CB -0.756 62.445 63.200 0.001 0.000 0.911 432 S HN 0.144 8.383 8.310 0.002 0.073 0.472 433 G N -2.002 106.799 108.800 0.002 0.000 2.322 433 G HA2 -0.111 3.850 3.960 0.003 0.000 0.289 433 G HA3 -0.111 3.850 3.960 0.003 0.000 0.289 433 G C -1.226 173.676 174.900 0.003 0.000 1.687 433 G CA -0.525 44.577 45.100 0.003 0.000 0.944 433 G HN -0.755 7.526 8.290 0.003 0.010 0.718 434 S N 0.977 116.679 115.700 0.003 0.000 2.460 434 S HA 0.152 4.625 4.470 0.004 0.000 0.226 434 S C 0.746 175.349 174.600 0.005 0.000 1.057 434 S CA 0.162 58.365 58.200 0.004 0.000 0.948 434 S CB 1.156 64.358 63.200 0.004 0.000 0.822 434 S HN 0.198 8.510 8.310 0.003 0.000 0.512 435 S N 1.340 117.042 115.700 0.004 0.000 2.566 435 S HA 0.264 4.737 4.470 0.005 0.000 0.298 435 S C -1.015 173.588 174.600 0.004 0.000 1.083 435 S CA -0.182 58.021 58.200 0.004 0.000 0.978 435 S CB 0.496 63.698 63.200 0.004 0.000 1.073 435 S HN -0.514 7.798 8.310 0.004 0.000 0.491 436 G N 1.067 109.870 108.800 0.004 0.000 2.351 436 G HA2 -0.090 3.872 3.960 0.004 0.000 0.353 436 G HA3 -0.090 3.872 3.960 0.003 0.000 0.353 436 G C -2.345 172.558 174.900 0.004 0.000 1.358 436 G CA -0.520 44.582 45.100 0.004 0.000 0.995 436 G HN -0.143 8.150 8.290 0.005 0.000 0.611 437 K N -1.321 119.081 120.400 0.004 0.000 2.482 437 K HA 0.852 5.175 4.320 0.005 0.000 0.257 437 K C -1.216 175.385 176.600 0.003 0.000 0.969 437 K CA -0.754 55.535 56.287 0.004 0.000 0.842 437 K CB 2.115 34.618 32.500 0.005 0.000 1.359 437 K HN 0.313 8.565 8.250 0.003 0.000 0.441 438 L N 2.531 123.756 121.223 0.003 0.000 2.335 438 L HA 0.402 4.743 4.340 0.001 0.000 0.268 438 L C 0.099 176.970 176.870 0.001 0.000 1.016 438 L CA -0.621 54.219 54.840 0.001 0.000 0.805 438 L CB 0.820 42.879 42.059 0.000 0.000 1.311 438 L HN 0.216 8.448 8.230 0.004 0.000 0.456 439 L N 1.989 123.212 121.223 -0.000 0.000 2.922 439 L HA -0.011 4.330 4.340 0.001 0.000 0.244 439 L C -0.955 175.914 176.870 -0.001 0.000 1.324 439 L CA -0.157 54.683 54.840 -0.000 0.000 1.172 439 L CB -1.501 40.557 42.059 -0.001 0.000 1.545 439 L HN 0.141 8.370 8.230 -0.001 0.000 0.438 440 R N -0.014 120.486 120.500 -0.000 0.000 2.457 440 R HA 0.132 4.470 4.340 -0.004 0.000 0.284 440 R C -0.403 175.899 176.300 0.002 0.000 1.024 440 R CA -1.111 54.989 56.100 -0.001 0.000 1.025 440 R CB 0.740 31.039 30.300 -0.002 0.000 1.063 440 R HN -0.564 7.586 8.270 0.001 0.121 0.493 441 K N 1.789 122.190 120.400 0.002 0.000 2.127 441 K HA 0.161 4.486 4.320 0.008 0.000 0.240 441 K C 0.159 176.767 176.600 0.013 0.000 1.024 441 K CA -0.851 55.440 56.287 0.007 0.000 0.918 441 K CB 0.812 33.316 32.500 0.006 0.000 1.108 441 K HN 0.133 8.381 8.250 -0.002 0.000 0.485 442 Q N 0.715 120.527 119.800 0.020 0.000 2.563 442 Q HA 0.141 4.499 4.340 0.030 0.000 0.232 442 Q C -0.382 175.642 176.000 0.041 0.000 1.106 442 Q CA -0.691 55.130 55.803 0.031 0.000 0.913 442 Q CB -0.314 28.444 28.738 0.034 0.000 1.175 442 Q HN 0.222 8.503 8.270 0.018 0.000 0.540 443 E N 3.100 123.329 120.200 0.047 0.000 2.438 443 E HA -0.110 4.291 4.350 0.085 0.000 0.261 443 E C -0.668 175.986 176.600 0.089 0.000 1.103 443 E CA 0.169 56.618 56.400 0.083 0.000 0.959 443 E CB 0.728 30.482 29.700 0.089 0.000 0.958 443 E HN 0.160 8.541 8.360 0.035 0.000 0.447 444 S N 0.740 116.497 115.700 0.096 0.000 2.452 444 S HA 0.043 4.541 4.470 0.046 0.000 0.284 444 S C -0.062 174.566 174.600 0.047 0.000 1.171 444 S CA 0.466 58.693 58.200 0.045 0.000 1.064 444 S CB 0.357 63.553 63.200 -0.006 0.000 0.967 444 S HN 0.252 8.641 8.310 0.131 0.000 0.484 445 T N 7.817 122.401 114.554 0.049 0.000 3.243 445 T HA 0.185 4.582 4.350 0.078 0.000 0.264 445 T C -1.942 172.793 174.700 0.059 0.000 1.000 445 T CA -1.371 60.776 62.100 0.080 0.000 0.901 445 T CB -0.068 68.878 68.868 0.130 0.000 1.083 445 T HN 0.421 8.688 8.240 0.045 0.000 0.559 446 V N 3.104 122.985 119.914 -0.056 0.000 2.349 446 V HA 0.385 4.616 4.120 -0.085 -0.162 0.284 446 V C -2.204 173.861 176.094 -0.049 0.000 1.014 446 V CA -1.840 60.364 62.300 -0.160 0.000 0.826 446 V CB 0.447 31.889 31.823 -0.635 0.000 1.009 446 V HN -0.738 7.336 8.190 -0.057 0.082 0.431 447 M N 8.508 128.121 119.600 0.022 0.000 2.277 447 M HA 0.624 5.223 4.480 -0.010 -0.125 0.350 447 M C -2.293 174.020 176.300 0.022 0.000 1.180 447 M CA -0.655 54.652 55.300 0.012 0.000 1.103 447 M CB 3.169 35.768 32.600 -0.002 0.000 1.577 447 M HN 0.151 8.495 8.290 0.089 0.000 0.459 448 V N 6.171 126.091 119.914 0.009 0.000 2.350 448 V HA 0.762 5.025 4.120 -0.161 -0.240 0.285 448 V C -2.149 173.877 176.094 -0.113 0.000 1.014 448 V CA -2.164 60.093 62.300 -0.073 0.000 0.831 448 V CB 2.563 34.399 31.823 0.021 0.000 1.000 448 V HN 0.699 8.895 8.190 0.010 0.000 0.433 449 L N 9.091 130.225 121.223 -0.149 0.000 2.350 449 L HA 0.455 4.897 4.340 -0.090 -0.156 0.275 449 L C -0.846 175.935 176.870 -0.147 0.000 1.099 449 L CA -0.710 54.061 54.840 -0.116 0.000 0.808 449 L CB 0.535 42.550 42.059 -0.073 0.000 1.149 449 L HN 0.902 8.925 8.230 -0.184 0.097 0.442 450 R N -0.671 119.757 120.500 -0.121 0.000 2.837 450 R HA 0.596 5.003 4.340 -0.142 -0.152 0.271 450 R C -0.235 175.983 176.300 -0.136 0.000 0.993 450 R CA -1.664 54.360 56.100 -0.126 0.000 0.931 450 R CB 3.459 33.699 30.300 -0.101 0.000 1.206 450 R HN 0.208 8.416 8.270 -0.102 0.000 0.474 451 N N -0.988 117.624 118.700 -0.147 0.000 2.741 451 N HA -0.338 4.304 4.740 -0.162 0.000 0.250 451 N C -0.228 175.113 175.510 -0.281 0.000 1.115 451 N CA 1.464 54.409 53.050 -0.176 0.000 0.724 451 N CB -0.440 37.960 38.487 -0.144 0.000 1.090 451 N HN 0.895 9.195 8.380 -0.133 0.000 0.558 452 M N -1.701 117.720 119.600 -0.300 0.000 2.074 452 M HA -0.186 3.960 4.480 -0.557 0.000 0.258 452 M C -1.025 174.813 176.300 -0.771 0.000 1.083 452 M CA 2.917 57.931 55.300 -0.477 0.000 1.128 452 M CB 1.365 33.829 32.600 -0.226 0.000 1.301 452 M HN 0.022 8.146 8.290 -0.221 0.033 0.417 453 V N -9.167 110.505 119.914 -0.404 0.000 2.851 453 V HA 0.148 4.040 4.120 -0.379 0.000 0.307 453 V C -1.492 174.508 176.094 -0.156 0.000 1.129 453 V CA -1.831 60.291 62.300 -0.295 0.000 0.932 453 V CB 2.375 34.110 31.823 -0.146 0.000 1.024 453 V HN -0.739 7.288 8.190 -0.271 0.000 0.426 454 D N 3.417 123.749 120.400 -0.113 0.000 2.370 454 D HA 0.048 4.640 4.640 -0.079 0.000 0.235 454 D C 0.328 176.595 176.300 -0.055 0.000 1.228 454 D CA -0.128 53.829 54.000 -0.072 0.000 0.884 454 D CB 0.374 41.147 40.800 -0.046 0.000 1.201 454 D HN 0.211 8.512 8.370 -0.114 0.000 0.456 455 P HA -0.017 4.377 4.420 -0.044 0.000 0.239 455 P C -1.036 176.247 177.300 -0.028 0.000 1.184 455 P CA 1.151 64.227 63.100 -0.040 0.000 0.760 455 P CB 0.162 31.838 31.700 -0.040 0.000 0.884 456 K N -4.350 116.037 120.400 -0.022 0.000 2.202 456 K HA -0.077 4.235 4.320 -0.012 0.000 0.201 456 K C 0.867 177.464 176.600 -0.004 0.000 1.051 456 K CA 1.490 57.770 56.287 -0.012 0.000 0.977 456 K CB -0.103 32.393 32.500 -0.007 0.000 0.792 456 K HN -0.271 7.853 8.250 -0.025 0.110 0.469 457 D N -0.946 119.453 120.400 -0.001 0.000 2.269 457 D HA -0.099 4.552 4.640 0.018 0.000 0.208 457 D C -0.127 176.180 176.300 0.011 0.000 0.963 457 D CA 1.508 55.517 54.000 0.014 0.000 0.864 457 D CB 0.768 41.585 40.800 0.029 0.000 0.936 457 D HN -0.709 7.656 8.370 -0.008 0.000 0.505 458 I N 1.072 121.641 120.570 -0.003 0.000 3.022 458 I HA -0.271 3.899 4.170 0.000 0.000 0.290 458 I C -0.960 175.157 176.117 0.000 0.000 1.212 458 I CA 0.465 61.762 61.300 -0.005 0.000 1.377 458 I CB -1.303 36.686 38.000 -0.018 0.000 1.417 458 I HN -0.791 7.376 8.210 -0.011 0.037 0.540 459 D N 5.887 126.292 120.400 0.007 0.000 2.559 459 D HA 0.088 4.730 4.640 0.003 0.000 0.250 459 D C -0.340 175.966 176.300 0.009 0.000 1.135 459 D CA -1.219 52.786 54.000 0.007 0.000 0.955 459 D CB 3.140 43.947 40.800 0.011 0.000 1.442 459 D HN -0.739 7.638 8.370 0.012 0.000 0.471 460 D N -0.479 119.926 120.400 0.007 0.000 2.311 460 D HA -0.260 4.384 4.640 0.007 0.000 0.212 460 D C 0.567 176.874 176.300 0.011 0.000 0.972 460 D CA 2.286 56.290 54.000 0.007 0.000 0.887 460 D CB 0.353 41.156 40.800 0.005 0.000 0.915 460 D HN 0.389 8.762 8.370 0.005 0.000 0.497 461 D N -1.240 119.168 120.400 0.013 0.000 2.162 461 D HA -0.131 4.518 4.640 0.014 0.000 0.205 461 D C 2.026 178.340 176.300 0.022 0.000 0.964 461 D CA 2.887 56.897 54.000 0.016 0.000 0.847 461 D CB -0.021 40.789 40.800 0.017 0.000 0.988 461 D HN -0.024 8.285 8.370 0.013 0.069 0.480 462 L N 0.984 122.222 121.223 0.027 0.000 1.976 462 L HA -0.469 3.900 4.340 0.047 0.000 0.223 462 L C 1.176 178.066 176.870 0.033 0.000 1.081 462 L CA 3.121 57.982 54.840 0.036 0.000 0.784 462 L CB -0.247 41.832 42.059 0.033 0.000 0.896 462 L HN -0.647 7.513 8.230 0.023 0.084 0.438 463 E N -1.262 118.952 120.200 0.023 0.000 2.095 463 E HA -0.635 3.728 4.350 0.022 0.000 0.212 463 E C 2.095 178.707 176.600 0.021 0.000 1.044 463 E CA 3.475 59.888 56.400 0.021 0.000 0.857 463 E CB -0.460 29.249 29.700 0.016 0.000 0.764 463 E HN -0.448 7.923 8.360 0.019 0.000 0.462 464 G N -2.147 106.664 108.800 0.018 0.000 2.446 464 G HA2 -0.326 3.641 3.960 0.012 0.000 0.217 464 G HA3 -0.326 3.642 3.960 0.014 0.000 0.217 464 G C 1.676 176.589 174.900 0.021 0.000 1.168 464 G CA 1.850 46.959 45.100 0.016 0.000 0.771 464 G HN -0.471 7.830 8.290 0.017 0.000 0.551 465 E N 3.207 123.423 120.200 0.028 0.000 2.058 465 E HA -0.295 4.269 4.350 0.025 -0.199 0.194 465 E C 3.063 179.691 176.600 0.046 0.000 0.997 465 E CA 2.921 59.341 56.400 0.034 0.000 0.801 465 E CB -0.218 29.507 29.700 0.043 0.000 0.746 465 E HN -0.244 8.059 8.360 0.028 0.074 0.450 466 V N -0.757 119.190 119.914 0.056 0.000 2.515 466 V HA -0.410 3.769 4.120 0.098 0.000 0.250 466 V C 2.187 178.318 176.094 0.062 0.000 1.058 466 V CA 4.410 66.754 62.300 0.073 0.000 1.064 466 V CB -0.235 31.627 31.823 0.065 0.000 0.675 466 V HN 0.481 8.701 8.190 0.050 0.000 0.461 467 T N 2.251 116.824 114.554 0.033 0.000 2.737 467 T HA -0.381 3.966 4.350 -0.004 0.000 0.265 467 T C 1.952 176.664 174.700 0.021 0.000 1.038 467 T CA 4.475 66.582 62.100 0.012 0.000 1.144 467 T CB -0.578 68.290 68.868 -0.000 0.000 0.866 467 T HN -0.090 8.055 8.240 0.029 0.113 0.434 468 E N 0.373 120.586 120.200 0.021 0.000 2.150 468 E HA -0.290 4.066 4.350 0.010 0.000 0.193 468 E C 1.814 178.420 176.600 0.011 0.000 0.985 468 E CA 2.595 59.003 56.400 0.013 0.000 0.814 468 E CB -0.773 28.931 29.700 0.007 0.000 0.752 468 E HN -0.014 8.359 8.360 0.021 0.000 0.466 469 E N -0.474 119.744 120.200 0.030 0.000 2.107 469 E HA -0.198 4.138 4.350 -0.023 0.000 0.191 469 E C 2.387 179.004 176.600 0.029 0.000 0.982 469 E CA 2.328 58.742 56.400 0.023 0.000 0.809 469 E CB 0.303 30.046 29.700 0.072 0.000 0.756 469 E HN -0.360 7.916 8.360 0.043 0.109 0.459 470 C N -1.060 118.339 119.300 0.164 0.000 2.467 470 C HA -0.286 4.610 4.460 0.726 0.000 0.279 470 C C 1.641 176.813 174.990 0.303 0.000 1.347 470 C CA 4.853 64.123 59.018 0.420 0.000 1.748 470 C CB 0.174 28.127 27.740 0.356 0.000 1.977 470 C HN -0.178 8.043 8.230 0.131 0.088 0.501 471 G N -0.615 108.256 108.800 0.118 0.000 2.562 471 G HA2 -0.432 3.757 3.960 0.142 0.000 0.223 471 G HA3 -0.432 3.555 3.960 0.045 0.000 0.223 471 G C -0.034 174.901 174.900 0.058 0.000 1.102 471 G CA 1.836 46.993 45.100 0.096 0.000 0.742 471 G HN -0.200 8.024 8.290 0.075 0.111 0.587 472 K N -0.119 120.217 120.400 -0.106 0.000 1.991 472 K HA -0.310 3.937 4.320 -0.121 0.000 0.212 472 K C 2.589 179.097 176.600 -0.153 0.000 1.049 472 K CA 2.345 58.496 56.287 -0.226 0.000 0.932 472 K CB -0.369 31.852 32.500 -0.464 0.000 0.717 472 K HN -0.803 7.313 8.250 -0.152 0.044 0.441 473 F N -2.518 117.507 119.950 0.125 0.000 2.043 473 F HA -0.293 4.237 4.527 0.005 0.000 0.297 473 F C 1.258 177.093 175.800 0.058 0.000 1.121 473 F CA 2.107 60.136 58.000 0.050 0.000 1.199 473 F CB -0.002 38.978 39.000 -0.033 0.000 0.968 473 F HN -0.617 7.236 8.300 -0.745 0.000 0.478 474 G N -6.685 102.384 108.800 0.447 0.000 2.664 474 G HA2 0.064 4.189 3.960 0.212 0.000 0.303 474 G HA3 0.064 4.342 3.960 0.302 -0.137 0.303 474 G C -3.024 172.126 174.900 0.417 0.000 1.243 474 G CA -0.420 44.890 45.100 0.350 0.000 0.826 474 G HN -0.857 7.875 8.290 0.736 0.000 0.498 475 A N 0.231 123.252 122.820 0.334 0.000 2.410 475 A HA 0.116 4.525 4.320 0.149 0.000 0.292 475 A C -0.591 177.085 177.584 0.154 0.000 1.232 475 A CA -0.387 51.773 52.037 0.206 0.000 0.893 475 A CB -0.032 19.052 19.000 0.141 0.000 1.131 475 A HN 0.199 8.529 8.150 0.300 0.000 0.530 476 V N 4.773 124.676 119.914 -0.019 0.000 2.446 476 V HA -0.370 3.357 4.120 -0.655 0.000 0.276 476 V C -0.476 175.539 176.094 -0.132 0.000 1.030 476 V CA 1.090 63.227 62.300 -0.273 0.000 1.033 476 V CB -0.132 31.544 31.823 -0.245 0.000 0.993 476 V HN 0.243 8.450 8.190 0.028 0.000 0.477 477 N N 9.333 127.955 118.700 -0.130 0.000 2.148 477 N HA -0.032 4.706 4.740 -0.002 0.000 0.186 477 N C -0.799 174.693 175.510 -0.029 0.000 1.031 477 N CA 1.940 54.973 53.050 -0.029 0.000 0.848 477 N CB 1.200 39.704 38.487 0.028 0.000 1.005 477 N HN 0.531 8.684 8.380 -0.224 0.093 0.427 478 R N -5.895 114.578 120.500 -0.045 0.000 2.728 478 R HA 0.235 4.563 4.340 -0.019 0.000 0.274 478 R C -3.067 173.230 176.300 -0.005 0.000 1.032 478 R CA -0.675 55.419 56.100 -0.010 0.000 0.866 478 R CB 1.517 31.835 30.300 0.031 0.000 1.263 478 R HN -0.319 7.899 8.270 -0.086 0.000 0.475 479 V N 0.821 120.747 119.914 0.020 0.000 2.789 479 V HA 0.886 5.207 4.120 0.056 -0.168 0.311 479 V C -0.765 175.387 176.094 0.097 0.000 1.073 479 V CA -1.611 60.716 62.300 0.046 0.000 0.921 479 V CB 3.100 34.931 31.823 0.012 0.000 1.009 479 V HN 0.314 8.515 8.190 0.020 0.000 0.426 480 I N 6.204 126.877 120.570 0.172 0.000 2.499 480 I HA 0.264 4.528 4.170 0.157 0.000 0.288 480 I C -1.531 174.740 176.117 0.258 0.000 1.048 480 I CA -0.809 60.630 61.300 0.231 0.000 1.062 480 I CB 3.757 41.936 38.000 0.298 0.000 1.238 480 I HN 0.876 9.203 8.210 0.195 0.000 0.426 481 I N 6.973 127.646 120.570 0.171 0.000 2.328 481 I HA 0.256 4.575 4.170 0.043 -0.123 0.287 481 I C -1.193 175.024 176.117 0.167 0.000 1.012 481 I CA -0.545 60.816 61.300 0.103 0.000 1.195 481 I CB 0.788 38.806 38.000 0.030 0.000 1.350 481 I HN 0.320 8.615 8.210 0.142 0.000 0.464 482 Y N 9.575 129.907 120.300 0.053 0.000 2.350 482 Y HA 0.293 4.895 4.550 0.087 0.000 0.338 482 Y C -2.663 173.248 175.900 0.018 0.000 0.961 482 Y CA -1.380 56.778 58.100 0.098 0.000 1.100 482 Y CB 3.338 41.972 38.460 0.289 0.000 1.179 482 Y HN 0.691 9.052 8.280 0.135 0.000 0.454 483 Q N 4.295 123.974 119.800 -0.202 0.000 2.389 483 Q HA 0.248 4.597 4.340 0.016 0.000 0.277 483 Q C -1.664 174.242 176.000 -0.156 0.000 1.082 483 Q CA -1.400 54.344 55.803 -0.098 0.000 0.810 483 Q CB 3.835 32.519 28.738 -0.090 0.000 1.374 483 Q HN 0.307 8.280 8.270 -0.495 0.000 0.422 484 E N 0.321 120.503 120.200 -0.031 0.000 2.432 484 E HA 0.145 4.462 4.350 -0.055 0.000 0.279 484 E C -2.778 173.829 176.600 0.013 0.000 1.099 484 E CA -1.219 55.173 56.400 -0.013 0.000 0.859 484 E CB 3.041 32.776 29.700 0.057 0.000 1.402 484 E HN 0.301 8.664 8.360 0.006 0.000 0.451 485 K N 0.729 121.138 120.400 0.014 0.000 2.205 485 K HA 0.066 4.390 4.320 0.007 0.000 0.279 485 K C -0.018 176.598 176.600 0.027 0.000 1.027 485 K CA -0.064 56.231 56.287 0.013 0.000 0.932 485 K CB 0.430 32.934 32.500 0.006 0.000 1.032 485 K HN 0.141 8.398 8.250 0.012 0.000 0.466 486 Q N 2.551 122.363 119.800 0.021 0.000 2.157 486 Q HA 0.293 4.652 4.340 0.032 0.000 0.229 486 Q C -1.187 174.822 176.000 0.015 0.000 0.827 486 Q CA -1.379 54.438 55.803 0.024 0.000 1.055 486 Q CB 0.903 29.656 28.738 0.025 0.000 1.157 486 Q HN 0.200 8.478 8.270 0.013 0.000 0.482 487 G N -0.843 107.964 108.800 0.012 0.000 2.701 487 G HA2 0.208 4.173 3.960 0.008 0.000 0.300 487 G HA3 0.208 4.171 3.960 0.005 0.000 0.300 487 G C -0.727 174.178 174.900 0.008 0.000 1.410 487 G CA -0.602 44.503 45.100 0.008 0.000 1.014 487 G HN -0.458 7.771 8.290 0.012 0.068 0.509 488 E N 0.839 121.043 120.200 0.007 0.000 2.110 488 E HA -0.285 4.069 4.350 0.008 0.000 0.193 488 E C 0.475 177.077 176.600 0.004 0.000 0.988 488 E CA 1.107 57.511 56.400 0.006 0.000 0.804 488 E CB -0.055 29.648 29.700 0.006 0.000 0.745 488 E HN 0.299 8.663 8.360 0.007 0.000 0.458 489 E N -0.486 119.716 120.200 0.003 0.000 2.508 489 E HA -0.159 4.193 4.350 0.002 0.000 0.266 489 E C 1.673 178.274 176.600 0.001 0.000 1.010 489 E CA 0.404 56.805 56.400 0.002 0.000 0.955 489 E CB 0.189 29.890 29.700 0.001 0.000 0.946 489 E HN -0.188 8.159 8.360 0.003 0.015 0.454 490 E N 1.545 121.745 120.200 0.001 0.000 2.077 490 E HA -0.329 4.021 4.350 0.000 0.000 0.193 490 E C -0.377 176.222 176.600 -0.002 0.000 0.989 490 E CA 2.380 58.779 56.400 -0.000 0.000 0.800 490 E CB 0.189 29.889 29.700 -0.000 0.000 0.746 490 E HN 0.309 8.670 8.360 0.001 0.000 0.452 491 D N -3.295 117.104 120.400 -0.002 0.000 2.643 491 D HA 0.163 4.800 4.640 -0.004 0.000 0.244 491 D C -1.041 175.257 176.300 -0.003 0.000 1.257 491 D CA -1.100 52.899 54.000 -0.003 0.000 0.831 491 D CB 0.118 40.916 40.800 -0.003 0.000 1.043 491 D HN -0.142 8.227 8.370 -0.001 0.000 0.488 492 A N -1.103 121.715 122.820 -0.002 0.000 2.377 492 A HA -0.195 4.124 4.320 -0.002 0.000 0.274 492 A C -0.378 177.204 177.584 -0.004 0.000 1.178 492 A CA 0.520 52.556 52.037 -0.002 0.000 0.836 492 A CB 0.497 19.497 19.000 0.000 0.000 1.111 492 A HN -0.745 7.232 8.150 -0.001 0.172 0.517 493 E N -1.682 118.515 120.200 -0.005 0.000 2.349 493 E HA -0.028 4.316 4.350 -0.010 0.000 0.262 493 E C -1.084 175.510 176.600 -0.009 0.000 1.088 493 E CA -0.351 56.044 56.400 -0.008 0.000 0.899 493 E CB 0.881 30.575 29.700 -0.009 0.000 1.044 493 E HN 0.048 8.407 8.360 -0.003 0.000 0.420 494 I N 1.572 122.133 120.570 -0.015 0.000 2.410 494 I HA 0.312 4.477 4.170 -0.010 0.000 0.286 494 I C -0.315 175.788 176.117 -0.024 0.000 1.009 494 I CA -2.663 58.627 61.300 -0.017 0.000 1.111 494 I CB -0.099 37.888 38.000 -0.022 0.000 1.262 494 I HN 0.059 8.258 8.210 -0.018 0.000 0.443 495 I N 4.507 125.067 120.570 -0.016 0.000 2.934 495 I HA 0.342 4.488 4.170 -0.040 0.000 0.315 495 I C -2.068 174.029 176.117 -0.033 0.000 0.997 495 I CA -1.527 59.758 61.300 -0.026 0.000 1.184 495 I CB 1.047 39.041 38.000 -0.011 0.000 1.400 495 I HN -0.224 7.984 8.210 -0.004 0.000 0.549 496 V N 1.063 120.943 119.914 -0.057 0.000 2.569 496 V HA 0.136 4.225 4.120 -0.051 0.000 0.301 496 V C -1.452 174.568 176.094 -0.124 0.000 1.044 496 V CA -0.422 61.833 62.300 -0.076 0.000 0.874 496 V CB 2.691 34.459 31.823 -0.091 0.000 1.002 496 V HN -0.082 8.068 8.190 -0.067 0.000 0.424 497 K N 7.034 127.344 120.400 -0.151 0.000 2.334 497 K HA 0.435 4.544 4.320 -0.352 0.000 0.265 497 K C -1.523 174.708 176.600 -0.615 0.000 1.039 497 K CA -1.827 54.227 56.287 -0.388 0.000 0.920 497 K CB 1.137 33.411 32.500 -0.377 0.000 1.160 497 K HN 0.579 8.788 8.250 -0.068 0.000 0.451 498 I N 5.199 125.445 120.570 -0.539 0.000 2.307 498 I HA 0.198 4.297 4.170 -0.314 -0.118 0.289 498 I C -1.354 174.482 176.117 -0.469 0.000 1.021 498 I CA -0.574 60.487 61.300 -0.398 0.000 1.224 498 I CB 0.507 38.400 38.000 -0.179 0.000 1.376 498 I HN 0.115 8.071 8.210 -0.424 0.000 0.470 499 F N 7.853 127.765 119.950 -0.063 0.000 2.410 499 F HA 0.580 5.198 4.527 -0.167 -0.191 0.349 499 F C -0.450 175.299 175.800 -0.086 0.000 1.117 499 F CA -1.807 56.115 58.000 -0.129 0.000 1.104 499 F CB 1.458 40.348 39.000 -0.185 0.000 1.122 499 F HN 0.903 9.094 8.300 -0.182 0.000 0.483 500 V N 3.818 123.771 119.914 0.065 0.000 2.325 500 V HA 0.302 4.402 4.120 -0.033 0.000 0.280 500 V C -1.610 174.465 176.094 -0.032 0.000 1.016 500 V CA -1.334 60.958 62.300 -0.015 0.000 0.818 500 V CB 1.293 33.107 31.823 -0.014 0.000 1.019 500 V HN 1.057 9.177 8.190 0.060 0.107 0.434 501 E N 8.332 128.499 120.200 -0.056 0.000 2.229 501 E HA 0.467 5.024 4.350 0.049 -0.177 0.283 501 E C -1.434 175.111 176.600 -0.092 0.000 1.030 501 E CA -1.691 54.712 56.400 0.006 0.000 0.836 501 E CB 1.910 31.686 29.700 0.127 0.000 1.068 501 E HN 0.382 8.722 8.360 -0.032 0.000 0.401 502 F N 6.026 126.002 119.950 0.043 0.000 2.452 502 F HA 0.411 5.142 4.527 0.068 -0.164 0.353 502 F C 0.692 176.529 175.800 0.062 0.000 1.089 502 F CA -0.651 57.383 58.000 0.057 0.000 1.080 502 F CB 2.437 41.468 39.000 0.052 0.000 1.399 502 F HN 0.312 8.817 8.300 0.342 0.000 0.492 503 S N -0.795 115.084 115.700 0.298 0.000 2.425 503 S HA -0.085 4.549 4.470 0.138 -0.081 0.225 503 S C -0.952 173.739 174.600 0.152 0.000 1.024 503 S CA 1.999 60.305 58.200 0.176 0.000 0.951 503 S CB 0.446 63.733 63.200 0.146 0.000 0.796 503 S HN 0.073 8.629 8.310 0.410 0.000 0.498 504 I N -6.679 113.990 120.570 0.164 0.000 3.042 504 I HA 0.412 4.638 4.170 0.093 0.000 0.310 504 I C -1.171 175.001 176.117 0.092 0.000 1.117 504 I CA -2.335 59.026 61.300 0.103 0.000 1.003 504 I CB 3.747 41.786 38.000 0.065 0.000 1.228 504 I HN -0.844 7.498 8.210 0.220 0.000 0.443 505 A N 1.499 124.362 122.820 0.072 0.000 1.898 505 A HA -0.181 4.214 4.320 0.124 0.000 0.216 505 A C 1.987 179.622 177.584 0.085 0.000 1.181 505 A CA 3.022 55.119 52.037 0.100 0.000 0.620 505 A CB -0.650 18.405 19.000 0.091 0.000 0.819 505 A HN 0.439 8.623 8.150 0.057 0.000 0.442 506 S N -1.608 114.086 115.700 -0.010 0.000 2.369 506 S HA -0.467 3.929 4.470 -0.122 0.000 0.225 506 S C 1.971 176.541 174.600 -0.051 0.000 1.043 506 S CA 3.631 61.797 58.200 -0.055 0.000 1.074 506 S CB -0.572 62.596 63.200 -0.053 0.000 0.962 506 S HN 0.253 8.556 8.310 -0.013 0.000 0.433 507 E N -0.374 119.768 120.200 -0.096 0.000 2.049 507 E HA -0.321 3.933 4.350 -0.161 0.000 0.198 507 E C 2.633 178.928 176.600 -0.509 0.000 1.007 507 E CA 3.347 59.597 56.400 -0.249 0.000 0.809 507 E CB -0.411 29.145 29.700 -0.240 0.000 0.749 507 E HN 0.192 8.521 8.360 -0.050 0.000 0.450 508 T N 0.953 115.216 114.554 -0.484 0.000 2.665 508 T HA -0.384 3.436 4.350 -0.884 0.000 0.268 508 T C 1.819 176.341 174.700 -0.296 0.000 1.035 508 T CA 4.990 66.811 62.100 -0.465 0.000 1.151 508 T CB -0.291 68.513 68.868 -0.106 0.000 0.862 508 T HN -0.739 7.339 8.240 -0.270 0.000 0.438 509 H N 0.831 119.767 119.070 -0.222 0.000 2.352 509 H HA -0.405 4.071 4.556 -0.134 0.000 0.299 509 H C 1.969 177.192 175.328 -0.175 0.000 1.097 509 H CA 4.467 60.421 56.048 -0.156 0.000 1.311 509 H CB 0.059 29.760 29.762 -0.101 0.000 1.377 509 H HN 0.194 8.470 8.280 0.116 0.073 0.504 510 K N 0.699 121.054 120.400 -0.074 0.000 1.985 510 K HA -0.342 3.965 4.320 -0.021 0.000 0.210 510 K C 1.945 178.429 176.600 -0.193 0.000 1.047 510 K CA 3.423 59.663 56.287 -0.079 0.000 0.932 510 K CB 0.009 32.492 32.500 -0.029 0.000 0.716 510 K HN -0.268 7.839 8.250 -0.078 0.097 0.439 511 A N -1.592 120.932 122.820 -0.494 0.000 1.948 511 A HA -0.276 3.251 4.320 -1.322 0.000 0.220 511 A C 2.491 179.757 177.584 -0.530 0.000 1.177 511 A CA 2.954 54.366 52.037 -1.042 0.000 0.636 511 A CB -0.887 17.159 19.000 -1.589 0.000 0.815 511 A HN -0.360 7.475 8.150 -0.524 0.000 0.449 512 I N -1.205 119.158 120.570 -0.346 0.000 2.193 512 I HA -0.547 3.498 4.170 -0.208 0.000 0.240 512 I C 2.300 178.332 176.117 -0.142 0.000 1.084 512 I CA 3.767 64.934 61.300 -0.221 0.000 1.365 512 I CB -0.041 37.825 38.000 -0.223 0.000 1.064 512 I HN -0.186 7.707 8.210 -0.353 0.105 0.410 513 Q N -2.177 117.557 119.800 -0.109 0.000 2.297 513 Q HA -0.413 3.898 4.340 -0.047 0.000 0.208 513 Q C 1.170 177.154 176.000 -0.026 0.000 0.981 513 Q CA 2.690 58.464 55.803 -0.049 0.000 0.876 513 Q CB -0.007 28.722 28.738 -0.014 0.000 0.921 513 Q HN 0.173 8.260 8.270 -0.123 0.109 0.446 514 A N -2.746 120.057 122.820 -0.028 0.000 1.884 514 A HA 0.068 4.413 4.320 0.043 0.000 0.212 514 A C 1.848 179.447 177.584 0.025 0.000 1.265 514 A CA 1.535 53.593 52.037 0.034 0.000 0.626 514 A CB 0.622 19.697 19.000 0.125 0.000 0.943 514 A HN -0.375 7.588 8.150 -0.077 0.140 0.466 515 L N -1.655 119.564 121.223 -0.007 0.000 2.549 515 L HA -0.375 4.003 4.340 0.064 0.000 0.230 515 L C 2.293 179.140 176.870 -0.038 0.000 1.162 515 L CA 2.001 56.842 54.840 0.002 0.000 0.834 515 L CB -0.813 41.225 42.059 -0.035 0.000 0.947 515 L HN 0.333 8.414 8.230 -0.073 0.105 0.452 516 N N -0.383 118.283 118.700 -0.057 0.000 2.513 516 N HA -0.229 4.677 4.740 -0.075 -0.211 0.187 516 N C 0.527 175.994 175.510 -0.071 0.000 1.056 516 N CA 1.626 54.637 53.050 -0.066 0.000 0.907 516 N CB 0.468 38.918 38.487 -0.062 0.000 0.954 516 N HN -0.011 8.248 8.380 -0.058 0.086 0.445 517 G N -1.988 106.773 108.800 -0.065 0.000 5.602 517 G HA2 0.165 4.027 3.960 -0.163 0.000 0.197 517 G HA3 0.165 4.072 3.960 -0.087 0.000 0.197 517 G C -1.073 173.756 174.900 -0.119 0.000 0.705 517 G CA -0.284 44.749 45.100 -0.111 0.000 0.662 517 G HN -0.545 7.638 8.290 -0.037 0.085 0.365 518 R N 0.234 120.697 120.500 -0.061 0.000 2.637 518 R HA 0.084 4.473 4.340 0.082 0.000 0.269 518 R C -1.280 174.993 176.300 -0.046 0.000 1.089 518 R CA -0.139 55.975 56.100 0.025 0.000 1.177 518 R CB 1.446 31.810 30.300 0.106 0.000 1.091 518 R HN -0.730 7.418 8.270 -0.045 0.094 0.540 519 W N 0.068 121.417 121.300 0.083 0.000 2.329 519 W HA 0.010 4.733 4.660 0.105 0.000 0.312 519 W C -0.733 175.852 176.519 0.111 0.000 1.054 519 W CA -0.676 56.723 57.345 0.090 0.000 1.245 519 W CB 0.832 30.323 29.460 0.051 0.000 1.255 519 W HN 0.120 8.492 8.180 0.320 0.000 0.436 520 F N 4.123 124.221 119.950 0.246 0.000 2.370 520 F HA 0.155 4.766 4.527 0.140 0.000 0.324 520 F C 0.178 176.093 175.800 0.191 0.000 1.116 520 F CA -0.843 57.257 58.000 0.166 0.000 1.123 520 F CB 3.487 42.537 39.000 0.084 0.000 1.238 520 F HN 0.510 8.986 8.300 0.428 0.081 0.536 521 A N 4.562 127.181 122.820 -0.335 0.000 2.899 521 A HA -0.239 4.051 4.320 -0.050 0.000 0.290 521 A C -0.218 177.506 177.584 0.234 0.000 1.768 521 A CA 1.029 53.018 52.037 -0.080 0.000 1.304 521 A CB -2.263 16.582 19.000 -0.258 0.000 0.990 521 A HN 0.457 7.741 8.150 -1.445 0.000 0.596 522 G N 0.820 109.765 108.800 0.241 0.000 2.137 522 G HA2 -0.336 3.738 3.960 0.190 0.000 0.237 522 G HA3 -0.336 3.735 3.960 0.185 0.000 0.237 522 G C -0.820 174.267 174.900 0.311 0.000 1.002 522 G CA -0.013 45.230 45.100 0.237 0.000 0.702 522 G HN 0.056 8.466 8.290 0.213 0.008 0.515 523 R N -2.585 118.173 120.500 0.431 0.000 2.766 523 R HA 0.307 4.785 4.340 0.230 0.000 0.270 523 R C -2.286 174.165 176.300 0.251 0.000 1.035 523 R CA -1.944 54.335 56.100 0.299 0.000 0.911 523 R CB 3.717 34.109 30.300 0.153 0.000 1.243 523 R HN 0.080 8.498 8.270 0.516 0.163 0.460 524 K N 0.656 121.046 120.400 -0.016 0.000 2.164 524 K HA 0.257 4.349 4.320 -0.380 0.000 0.258 524 K C -0.868 175.640 176.600 -0.153 0.000 0.951 524 K CA -1.184 54.952 56.287 -0.252 0.000 0.844 524 K CB 1.553 33.808 32.500 -0.409 0.000 1.099 524 K HN 0.121 8.354 8.250 -0.028 0.000 0.435 525 V N 5.088 124.918 119.914 -0.140 0.000 2.630 525 V HA 0.171 4.236 4.120 -0.093 0.000 0.305 525 V C -1.888 174.140 176.094 -0.111 0.000 1.046 525 V CA -2.129 60.126 62.300 -0.076 0.000 0.934 525 V CB 2.575 34.425 31.823 0.046 0.000 1.003 525 V HN 0.216 8.278 8.190 -0.213 0.000 0.451 526 V N 4.292 124.149 119.914 -0.095 0.000 2.488 526 V HA 0.223 4.286 4.120 -0.096 0.000 0.293 526 V C -2.129 173.918 176.094 -0.078 0.000 1.027 526 V CA -1.988 60.257 62.300 -0.092 0.000 0.862 526 V CB 1.623 33.389 31.823 -0.095 0.000 1.008 526 V HN -0.201 7.934 8.190 -0.091 0.000 0.428 527 A N 7.960 130.736 122.820 -0.075 0.000 2.249 527 A HA 0.436 4.864 4.320 -0.075 -0.153 0.314 527 A C -0.740 176.797 177.584 -0.078 0.000 1.290 527 A CA -1.597 50.393 52.037 -0.079 0.000 0.893 527 A CB 1.377 20.319 19.000 -0.097 0.000 1.165 527 A HN 0.126 8.230 8.150 -0.076 0.000 0.530 528 E N 3.253 123.417 120.200 -0.060 0.000 2.264 528 E HA 0.426 4.737 4.350 -0.065 0.000 0.260 528 E C -1.307 175.270 176.600 -0.037 0.000 0.961 528 E CA -2.692 53.680 56.400 -0.047 0.000 0.834 528 E CB 3.898 33.585 29.700 -0.021 0.000 1.230 528 E HN 0.316 8.644 8.360 -0.054 0.000 0.412 529 V N 1.724 121.608 119.914 -0.051 0.000 2.432 529 V HA -0.070 4.013 4.120 -0.062 0.000 0.275 529 V C -0.781 175.325 176.094 0.020 0.000 1.043 529 V CA -0.493 61.773 62.300 -0.057 0.000 0.925 529 V CB 0.949 32.690 31.823 -0.135 0.000 0.985 529 V HN 0.219 8.374 8.190 -0.060 0.000 0.466 530 Y N 9.515 129.763 120.300 -0.087 0.000 2.344 530 Y HA -0.012 4.523 4.550 -0.025 0.000 0.330 530 Y C -1.105 174.739 175.900 -0.093 0.000 1.330 530 Y CA -0.429 57.627 58.100 -0.074 0.000 1.479 530 Y CB 2.253 40.646 38.460 -0.113 0.000 1.428 530 Y HN 0.342 8.690 8.280 0.112 0.000 0.544 531 D N -0.296 119.721 120.400 -0.638 0.000 2.373 531 D HA 0.169 4.697 4.640 -0.187 0.000 0.227 531 D C -0.071 176.181 176.300 -0.080 0.000 1.091 531 D CA 0.053 53.847 54.000 -0.342 0.000 0.840 531 D CB 0.872 41.422 40.800 -0.416 0.000 1.060 531 D HN 0.134 7.384 8.370 -1.867 0.000 0.502 532 Q N 5.860 125.673 119.800 0.022 0.000 2.050 532 Q HA -0.446 4.033 4.340 0.231 0.000 0.202 532 Q C 1.122 177.212 176.000 0.150 0.000 0.980 532 Q CA 3.266 59.151 55.803 0.137 0.000 0.840 532 Q CB -0.626 28.170 28.738 0.096 0.000 0.898 532 Q HN 0.502 8.764 8.270 -0.013 0.000 0.424 533 E N 0.782 121.016 120.200 0.057 0.000 2.082 533 E HA -0.436 3.939 4.350 0.042 0.000 0.215 533 E C 2.304 178.934 176.600 0.051 0.000 1.048 533 E CA 2.704 59.126 56.400 0.037 0.000 0.869 533 E CB -1.064 28.634 29.700 -0.003 0.000 0.773 533 E HN 0.467 8.841 8.360 0.023 0.000 0.466 534 R N -2.155 118.368 120.500 0.038 0.000 2.115 534 R HA -0.194 4.157 4.340 0.018 0.000 0.230 534 R C 2.216 178.599 176.300 0.139 0.000 1.111 534 R CA 1.950 58.079 56.100 0.049 0.000 0.976 534 R CB -0.855 29.442 30.300 -0.005 0.000 0.870 534 R HN -0.016 8.249 8.270 -0.008 0.000 0.445 535 F N -0.473 119.509 119.950 0.054 0.000 2.373 535 F HA -0.247 4.302 4.527 0.037 0.000 0.300 535 F C 0.234 176.033 175.800 -0.002 0.000 1.080 535 F CA 1.876 59.908 58.000 0.054 0.000 1.417 535 F CB -0.349 38.710 39.000 0.097 0.000 1.070 535 F HN -0.469 7.924 8.300 0.340 0.110 0.546 536 D N -1.629 118.804 120.400 0.055 0.000 2.133 536 D HA -0.222 4.409 4.640 -0.015 0.000 0.195 536 D C 0.447 176.683 176.300 -0.106 0.000 0.997 536 D CA 2.300 56.286 54.000 -0.023 0.000 0.840 536 D CB 0.396 41.200 40.800 0.007 0.000 0.947 536 D HN -0.366 7.891 8.370 0.116 0.182 0.452 537 N N -2.234 116.403 118.700 -0.105 0.000 2.671 537 N HA 0.211 4.880 4.740 -0.119 0.000 0.303 537 N C -0.277 175.124 175.510 -0.181 0.000 1.277 537 N CA -1.036 51.942 53.050 -0.120 0.000 0.933 537 N CB 1.363 39.808 38.487 -0.069 0.000 1.190 537 N HN -0.589 7.743 8.380 -0.064 0.009 0.600 538 S N -0.875 114.739 115.700 -0.144 0.000 2.596 538 S HA 0.054 4.387 4.470 -0.228 0.000 0.248 538 S C -1.508 173.028 174.600 -0.107 0.000 1.162 538 S CA 0.003 58.112 58.200 -0.153 0.000 1.185 538 S CB -0.498 62.636 63.200 -0.111 0.000 0.833 538 S HN 0.212 8.458 8.310 -0.106 0.000 0.472 539 D N 1.206 121.546 120.400 -0.099 0.000 2.485 539 D HA 0.134 4.738 4.640 -0.060 0.000 0.229 539 D C -0.348 175.899 176.300 -0.089 0.000 1.101 539 D CA -1.165 52.793 54.000 -0.070 0.000 0.906 539 D CB 0.214 40.989 40.800 -0.042 0.000 1.019 539 D HN -0.777 7.439 8.370 -0.107 0.090 0.516 540 L N 3.676 124.799 121.223 -0.167 0.000 2.071 540 L HA 0.068 4.290 4.340 -0.197 0.000 0.201 540 L C 1.778 178.510 176.870 -0.230 0.000 1.076 540 L CA 1.274 55.937 54.840 -0.295 0.000 0.755 540 L CB -0.208 41.443 42.059 -0.680 0.000 0.915 540 L HN -0.073 8.066 8.230 -0.151 0.000 0.445 541 S N -0.761 114.811 115.700 -0.214 0.000 2.381 541 S HA -0.285 4.154 4.470 -0.053 0.000 0.230 541 S C 0.364 174.953 174.600 -0.018 0.000 1.052 541 S CA 2.271 60.436 58.200 -0.059 0.000 1.068 541 S CB 0.378 63.604 63.200 0.043 0.000 0.918 541 S HN 0.043 8.221 8.310 -0.220 0.000 0.448 542 A N -1.053 121.755 122.820 -0.020 0.000 2.312 542 A HA 0.278 4.596 4.320 -0.003 0.000 0.310 542 A C -1.945 175.629 177.584 -0.016 0.000 1.139 542 A CA -1.319 50.712 52.037 -0.010 0.000 0.886 542 A CB 2.049 21.046 19.000 -0.005 0.000 1.350 542 A HN -0.508 7.858 8.150 -0.031 -0.234 0.479 543 S N -1.120 114.569 115.700 -0.019 0.000 2.530 543 S HA 0.045 4.502 4.470 -0.021 0.000 0.322 543 S C 0.300 174.886 174.600 -0.023 0.000 1.085 543 S CA -1.199 56.985 58.200 -0.027 0.000 1.096 543 S CB 0.735 63.906 63.200 -0.048 0.000 0.988 543 S HN 0.015 8.315 8.310 -0.016 0.000 0.466 544 G N 3.144 111.932 108.800 -0.020 0.000 2.967 544 G HA2 -0.339 3.611 3.960 -0.017 0.000 0.684 544 G HA3 -0.339 3.610 3.960 -0.018 0.000 0.684 544 G C -2.583 172.307 174.900 -0.017 0.000 1.596 544 G CA -0.947 44.142 45.100 -0.018 0.000 1.102 544 G HN 0.253 8.533 8.290 -0.016 0.000 0.596 545 P HA -0.057 4.355 4.420 -0.013 0.000 0.267 545 P C -0.964 176.330 177.300 -0.011 0.000 1.328 545 P CA -0.386 62.706 63.100 -0.013 0.000 0.990 545 P CB -0.240 31.452 31.700 -0.014 0.000 1.168 546 S N 4.618 120.313 115.700 -0.009 0.000 2.516 546 S HA 0.026 4.490 4.470 -0.009 0.000 0.282 546 S C 1.804 176.400 174.600 -0.006 0.000 1.286 546 S CA 0.559 58.754 58.200 -0.008 0.000 1.066 546 S CB 0.874 64.070 63.200 -0.007 0.000 0.884 546 S HN -0.107 8.198 8.310 -0.009 0.000 0.491 547 S N 5.914 121.610 115.700 -0.006 0.000 2.381 547 S HA -0.248 4.219 4.470 -0.005 0.000 0.230 547 S C 0.686 175.284 174.600 -0.004 0.000 1.052 547 S CA 1.919 60.116 58.200 -0.005 0.000 1.068 547 S CB 0.325 63.522 63.200 -0.005 0.000 0.918 547 S HN 0.345 8.650 8.310 -0.007 0.000 0.448 548 G N 0.000 108.798 108.800 -0.003 0.000 5.446 548 G HA2 0.000 nan 3.960 nan 0.000 0.244 548 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 548 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 548 G HN 0.000 8.286 8.290 -0.004 0.002 0.925