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 1vwe_1_B DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 13 A HA 0.000 4.140 4.320 -0.300 0.000 0.244 13 A C 0.000 177.517 177.584 -0.112 0.000 1.274 13 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 13 A CB 0.000 19.082 19.000 0.137 0.000 0.831 14 E N -0.433 119.644 120.200 -0.205 0.000 3.858 14 E HA -0.567 3.499 4.350 -0.474 0.000 0.304 14 E C 0.975 177.466 176.600 -0.182 0.000 1.347 14 E CA 3.145 59.424 56.400 -0.200 0.000 1.913 14 E CB -0.642 29.105 29.700 0.078 0.000 1.712 14 E HN 0.462 8.661 8.360 -0.269 0.000 0.299 15 A N 0.996 123.770 122.820 -0.077 0.000 1.883 15 A HA -0.268 4.006 4.320 -0.076 0.000 0.217 15 A C 1.128 178.662 177.584 -0.084 0.000 1.186 15 A CA 2.345 54.343 52.037 -0.066 0.000 0.624 15 A CB -0.596 18.392 19.000 -0.021 0.000 0.822 15 A HN -0.126 8.009 8.150 -0.025 0.000 0.444 16 G N -2.701 106.064 108.800 -0.060 0.000 2.462 16 G HA2 -0.188 3.808 3.960 0.060 0.000 0.220 16 G HA3 -0.188 3.847 3.960 0.126 0.000 0.220 16 G C 0.974 175.814 174.900 -0.101 0.000 1.121 16 G CA 1.222 46.325 45.100 0.006 0.000 0.758 16 G HN -0.029 8.187 8.290 -0.035 0.053 0.559 17 I N 1.035 121.396 120.570 -0.348 0.000 2.480 17 I HA -0.198 3.887 4.170 -0.143 0.000 0.251 17 I C -0.067 176.011 176.117 -0.066 0.000 1.124 17 I CA 1.635 62.742 61.300 -0.322 0.000 1.444 17 I CB 0.467 38.076 38.000 -0.651 0.000 1.098 17 I HN -0.708 7.116 8.210 -0.367 0.166 0.428 18 T N 2.059 116.511 114.554 -0.169 0.000 2.934 18 T HA -0.353 4.095 4.350 -0.178 -0.206 0.306 18 T C 0.282 174.875 174.700 -0.179 0.000 1.042 18 T CA 3.170 65.173 62.100 -0.161 0.000 1.145 18 T CB 0.061 68.840 68.868 -0.148 0.000 0.982 18 T HN -0.405 7.627 8.240 -0.212 0.081 0.544 19 G N 6.472 115.128 108.800 -0.240 0.000 2.325 19 G HA2 -0.118 3.668 3.960 -0.291 0.000 0.285 19 G HA3 -0.118 3.580 3.960 -0.437 0.000 0.285 19 G C -2.947 171.647 174.900 -0.510 0.000 1.303 19 G CA -0.141 44.739 45.100 -0.366 0.000 0.970 19 G HN 0.315 8.469 8.290 -0.227 0.000 0.490 20 T N 2.320 116.495 114.554 -0.633 0.000 2.795 20 T HA 0.721 4.877 4.350 -0.625 -0.181 0.282 20 T C -0.665 173.434 174.700 -1.001 0.000 0.980 20 T CA 0.131 61.808 62.100 -0.705 0.000 1.012 20 T CB 1.474 70.032 68.868 -0.515 0.000 0.936 20 T HN 0.082 7.976 8.240 -0.577 0.000 0.457 21 W N 4.736 125.539 121.300 -0.829 0.000 2.844 21 W HA 0.472 5.098 4.660 -0.317 -0.157 0.340 21 W C -1.705 174.537 176.519 -0.463 0.000 1.093 21 W CA -1.432 55.595 57.345 -0.530 0.000 1.212 21 W CB 3.760 32.892 29.460 -0.546 0.000 1.422 21 W HN 0.903 8.673 8.180 -0.682 0.000 0.515 22 Y N -1.246 119.317 120.300 0.439 0.000 2.499 22 Y HA 0.872 5.810 4.550 0.313 -0.200 0.347 22 Y C -0.636 175.475 175.900 0.352 0.000 0.987 22 Y CA -2.009 56.292 58.100 0.335 0.000 1.044 22 Y CB 3.127 41.676 38.460 0.149 0.000 1.245 22 Y HN 0.937 9.530 8.280 0.521 0.000 0.461 23 N N 0.244 119.135 118.700 0.318 0.000 2.671 23 N HA 0.616 5.476 4.740 -0.121 -0.192 0.303 23 N C 1.834 177.380 175.510 0.061 0.000 1.277 23 N CA -2.774 50.242 53.050 -0.057 0.000 0.933 23 N CB 1.615 39.841 38.487 -0.435 0.000 1.190 23 N HN -0.090 8.495 8.380 0.343 0.000 0.600 24 Q N -2.269 117.542 119.800 0.018 0.000 2.500 24 Q HA -0.089 4.288 4.340 0.063 0.000 0.213 24 Q C 0.560 176.594 176.000 0.057 0.000 0.974 24 Q CA 2.341 58.175 55.803 0.052 0.000 0.918 24 Q CB -0.409 28.359 28.738 0.051 0.000 0.980 24 Q HN 0.462 8.708 8.270 -0.040 0.000 0.505 25 L N -4.330 116.934 121.223 0.067 0.000 2.590 25 L HA 0.095 4.468 4.340 0.056 0.000 0.227 25 L C 0.534 177.453 176.870 0.081 0.000 1.099 25 L CA -0.293 54.589 54.840 0.070 0.000 0.872 25 L CB 0.685 42.791 42.059 0.077 0.000 1.088 25 L HN -0.537 7.923 8.230 0.067 -0.189 0.479 26 G N -3.573 105.292 108.800 0.109 0.000 2.284 26 G HA2 -0.285 3.748 3.960 0.122 0.000 0.201 26 G HA3 -0.285 3.728 3.960 0.087 0.000 0.201 26 G C -0.436 174.559 174.900 0.159 0.000 0.998 26 G CA -0.479 44.693 45.100 0.120 0.000 0.651 26 G HN -0.465 8.048 8.290 0.123 -0.149 0.489 27 S N 4.174 119.965 115.700 0.151 0.000 2.563 27 S HA -0.096 4.512 4.470 0.058 -0.103 0.284 27 S C -0.830 173.820 174.600 0.083 0.000 1.331 27 S CA 2.044 60.296 58.200 0.086 0.000 1.047 27 S CB 0.789 64.074 63.200 0.143 0.000 0.859 27 S HN -0.432 8.043 8.310 0.151 -0.074 0.514 28 T N 3.793 118.291 114.554 -0.093 0.000 2.893 28 T HA 0.971 5.476 4.350 -0.070 -0.197 0.291 28 T C -1.701 172.850 174.700 -0.249 0.000 1.028 28 T CA -0.525 61.503 62.100 -0.120 0.000 0.995 28 T CB 3.052 71.876 68.868 -0.073 0.000 1.051 28 T HN 0.255 8.379 8.240 -0.193 0.000 0.470 29 F N 5.159 124.871 119.950 -0.398 0.000 2.569 29 F HA 0.913 5.377 4.527 -0.388 -0.169 0.312 29 F C -3.283 172.328 175.800 -0.315 0.000 1.109 29 F CA -2.750 54.998 58.000 -0.419 0.000 0.919 29 F CB 3.908 42.561 39.000 -0.579 0.000 1.211 29 F HN 0.770 8.927 8.300 -0.239 0.000 0.446 30 I N 5.407 125.840 120.570 -0.229 0.000 2.418 30 I HA 0.658 4.744 4.170 -0.449 -0.186 0.287 30 I C -1.728 174.234 176.117 -0.259 0.000 1.008 30 I CA -1.356 59.754 61.300 -0.316 0.000 1.104 30 I CB 2.520 40.404 38.000 -0.194 0.000 1.264 30 I HN 0.752 8.944 8.210 -0.030 0.000 0.438 31 V N 4.264 123.975 119.914 -0.339 0.000 2.962 31 V HA 0.918 5.139 4.120 -0.144 -0.187 0.313 31 V C -1.241 174.740 176.094 -0.188 0.000 1.099 31 V CA -2.703 59.462 62.300 -0.225 0.000 0.971 31 V CB 3.137 34.811 31.823 -0.248 0.000 1.028 31 V HN 0.773 8.721 8.190 -0.403 0.000 0.430 32 T N 5.416 119.886 114.554 -0.141 0.000 2.812 32 T HA 0.322 4.590 4.350 -0.136 0.000 0.282 32 T C -1.806 172.820 174.700 -0.123 0.000 0.990 32 T CA -0.247 61.782 62.100 -0.120 0.000 0.960 32 T CB 2.062 70.883 68.868 -0.078 0.000 0.948 32 T HN 0.539 8.709 8.240 -0.116 0.000 0.438 33 A N 7.710 130.427 122.820 -0.171 0.000 2.260 33 A HA 0.853 5.263 4.320 -0.164 -0.189 0.314 33 A C -0.838 176.736 177.584 -0.017 0.000 1.257 33 A CA -2.068 49.830 52.037 -0.232 0.000 0.871 33 A CB 1.460 20.068 19.000 -0.653 0.000 1.166 33 A HN 0.293 8.339 8.150 -0.173 0.000 0.522 34 G N 1.454 110.334 108.800 0.134 0.000 2.451 34 G HA2 0.260 4.260 3.960 0.066 0.000 0.303 34 G HA3 0.260 4.277 3.960 0.095 0.000 0.303 34 G C -0.008 175.006 174.900 0.190 0.000 1.166 34 G CA -1.416 43.757 45.100 0.123 0.000 0.884 34 G HN 0.585 8.870 8.290 0.190 0.119 0.514 35 A N 2.703 125.587 122.820 0.106 0.000 1.909 35 A HA -0.315 4.236 4.320 0.098 -0.172 0.221 35 A C 0.644 178.253 177.584 0.042 0.000 1.223 35 A CA 2.605 54.690 52.037 0.079 0.000 0.658 35 A CB -0.562 18.461 19.000 0.039 0.000 0.831 35 A HN 0.576 8.769 8.150 0.071 0.000 0.462 36 D N -2.494 117.919 120.400 0.021 0.000 2.889 36 D HA -0.028 4.573 4.640 -0.065 0.000 0.243 36 D C -0.053 176.191 176.300 -0.093 0.000 1.270 36 D CA -0.071 53.906 54.000 -0.038 0.000 0.838 36 D CB -1.111 39.677 40.800 -0.019 0.000 1.040 36 D HN -0.173 8.215 8.370 0.039 0.006 0.480 37 G N -1.587 107.092 108.800 -0.202 0.000 2.179 37 G HA2 -0.463 2.963 3.960 -1.162 0.000 0.260 37 G HA3 -0.463 3.317 3.960 -0.301 0.000 0.260 37 G C -1.652 173.284 174.900 0.059 0.000 0.977 37 G CA 0.489 45.370 45.100 -0.366 0.000 0.641 37 G HN -0.288 7.826 8.290 -0.170 0.073 0.533 38 A N -0.397 122.524 122.820 0.168 0.000 2.340 38 A HA 0.314 4.716 4.320 0.137 0.000 0.268 38 A C -1.700 176.014 177.584 0.218 0.000 1.100 38 A CA -0.824 51.313 52.037 0.168 0.000 0.803 38 A CB 1.939 20.994 19.000 0.092 0.000 1.043 38 A HN -0.678 7.499 8.150 0.137 0.056 0.488 39 L N 2.762 124.071 121.223 0.143 0.000 2.376 39 L HA 0.896 5.425 4.340 0.006 -0.186 0.275 39 L C -1.051 175.835 176.870 0.027 0.000 0.987 39 L CA -1.041 53.836 54.840 0.063 0.000 0.828 39 L CB 3.895 46.008 42.059 0.090 0.000 1.249 39 L HN -0.046 8.261 8.230 0.128 0.000 0.409 40 T N 0.954 115.501 114.554 -0.012 0.000 2.909 40 T HA 0.865 5.373 4.350 -0.004 -0.160 0.299 40 T C -0.835 173.841 174.700 -0.040 0.000 1.073 40 T CA -2.303 59.789 62.100 -0.014 0.000 0.999 40 T CB 3.295 72.160 68.868 -0.005 0.000 1.098 40 T HN 0.459 8.678 8.240 -0.035 0.000 0.477 41 G N 0.275 109.056 108.800 -0.032 0.000 2.356 41 G HA2 0.398 4.332 3.960 -0.043 0.000 0.281 41 G HA3 0.398 4.529 3.960 -0.047 -0.200 0.281 41 G C -2.543 172.354 174.900 -0.005 0.000 1.246 41 G CA 0.973 46.051 45.100 -0.036 0.000 0.889 41 G HN -0.167 8.111 8.290 -0.019 0.000 0.486 42 T N -2.027 112.536 114.554 0.014 0.000 2.900 42 T HA 0.822 5.373 4.350 0.085 -0.150 0.303 42 T C -2.631 172.144 174.700 0.125 0.000 1.142 42 T CA -1.649 60.492 62.100 0.068 0.000 1.007 42 T CB 3.562 72.456 68.868 0.043 0.000 1.156 42 T HN 0.220 8.459 8.240 -0.002 0.000 0.490 43 Y N 2.991 123.333 120.300 0.070 0.000 2.393 43 Y HA 0.486 5.243 4.550 0.109 -0.142 0.341 43 Y C -2.536 173.515 175.900 0.252 0.000 0.988 43 Y CA -1.883 56.294 58.100 0.127 0.000 1.078 43 Y CB 3.542 42.045 38.460 0.073 0.000 1.203 43 Y HN 0.801 9.263 8.280 0.302 0.000 0.453 44 E N 6.868 127.081 120.200 0.021 0.000 2.248 44 E HA 0.819 5.652 4.350 0.341 -0.278 0.267 44 E C -0.409 176.280 176.600 0.148 0.000 0.877 44 E CA -2.288 54.213 56.400 0.168 0.000 0.759 44 E CB 4.132 33.863 29.700 0.053 0.000 1.182 44 E HN 0.897 9.024 8.360 -0.388 0.000 0.418 45 S N 3.498 119.386 115.700 0.314 0.000 2.598 45 S HA 0.143 4.797 4.470 0.306 0.000 0.267 45 S C -0.019 174.667 174.600 0.142 0.000 1.189 45 S CA -0.340 58.020 58.200 0.266 0.000 1.010 45 S CB 0.733 64.096 63.200 0.273 0.000 1.084 45 S HN 0.177 8.714 8.310 0.378 0.000 0.541 46 A N -0.509 122.379 122.820 0.114 0.000 2.313 46 A HA 0.072 4.439 4.320 0.077 0.000 0.261 46 A C 0.488 178.110 177.584 0.063 0.000 1.090 46 A CA 0.793 52.876 52.037 0.077 0.000 0.807 46 A CB 0.344 19.380 19.000 0.060 0.000 1.055 46 A HN 0.142 8.361 8.150 0.116 0.000 0.492 47 V N -3.719 116.222 119.914 0.045 0.000 0.476 47 V HA -0.336 3.798 4.120 0.023 0.000 0.092 47 V C 0.589 176.699 176.094 0.026 0.000 2.421 47 V CA 1.279 63.597 62.300 0.030 0.000 3.656 47 V CB -1.039 30.800 31.823 0.027 0.000 0.936 47 V HN 0.337 8.554 8.190 0.044 0.000 0.982 48 G N 2.404 111.225 108.800 0.034 0.000 2.204 48 G HA2 -0.372 3.609 3.960 0.035 0.000 0.244 48 G HA3 -0.372 3.604 3.960 0.027 0.000 0.244 48 G C -0.781 174.118 174.900 -0.001 0.000 1.062 48 G CA -0.019 45.096 45.100 0.025 0.000 0.798 48 G HN -0.046 8.198 8.290 0.047 0.075 0.496 49 N N -1.430 117.260 118.700 -0.016 0.000 2.515 49 N HA 0.069 4.784 4.740 -0.042 0.000 0.279 49 N C 0.687 176.138 175.510 -0.097 0.000 1.164 49 N CA -1.324 51.693 53.050 -0.054 0.000 0.982 49 N CB 0.776 39.222 38.487 -0.069 0.000 1.170 49 N HN -0.805 7.574 8.380 -0.002 0.000 0.474 50 A N -0.400 122.354 122.820 -0.111 0.000 1.957 50 A HA -0.324 3.945 4.320 -0.085 0.000 0.224 50 A C 0.284 177.739 177.584 -0.216 0.000 1.287 50 A CA 2.533 54.489 52.037 -0.135 0.000 0.682 50 A CB -0.171 18.752 19.000 -0.129 0.000 0.833 50 A HN 0.516 8.615 8.150 -0.086 0.000 0.482 51 E N -2.658 117.316 120.200 -0.377 0.000 3.117 51 E HA 0.094 4.316 4.350 -0.279 -0.040 0.262 51 E C -1.230 175.152 176.600 -0.362 0.000 1.202 51 E CA -0.361 55.765 56.400 -0.456 0.000 0.853 51 E CB 0.607 29.827 29.700 -0.801 0.000 1.426 51 E HN -0.298 7.814 8.360 -0.397 0.009 0.387 52 S N -0.601 115.008 115.700 -0.150 0.000 2.754 52 S HA 0.322 4.867 4.470 0.126 0.000 0.247 52 S C -0.717 173.969 174.600 0.142 0.000 1.031 52 S CA -0.343 57.907 58.200 0.083 0.000 1.014 52 S CB 1.106 64.387 63.200 0.134 0.000 0.918 52 S HN -0.174 8.069 8.310 -0.111 0.000 0.519 53 R N 0.985 121.403 120.500 -0.136 0.000 2.294 53 R HA 0.532 5.200 4.340 0.184 -0.218 0.319 53 R C -1.307 174.835 176.300 -0.263 0.000 0.984 53 R CA -0.479 55.600 56.100 -0.034 0.000 0.861 53 R CB 1.314 31.583 30.300 -0.051 0.000 1.104 53 R HN -0.564 7.421 8.270 -0.258 0.130 0.451 54 Y N 1.813 122.215 120.300 0.170 0.000 2.536 54 Y HA 0.209 4.815 4.550 0.093 0.000 0.347 54 Y C -0.797 175.127 175.900 0.040 0.000 1.000 54 Y CA -1.456 56.704 58.100 0.101 0.000 1.051 54 Y CB 3.201 41.701 38.460 0.067 0.000 1.259 54 Y HN 0.649 9.199 8.280 0.451 0.000 0.468 55 V N 1.891 121.889 119.914 0.139 0.000 2.686 55 V HA -0.029 4.247 4.120 0.057 -0.122 0.295 55 V C -0.618 175.495 176.094 0.031 0.000 1.055 55 V CA 1.579 63.917 62.300 0.063 0.000 1.050 55 V CB 0.239 32.084 31.823 0.037 0.000 0.984 55 V HN 0.780 9.057 8.190 0.145 0.000 0.482 56 L N 2.162 123.395 121.223 0.016 0.000 2.370 56 L HA 1.088 5.622 4.340 0.015 -0.185 0.266 56 L C -1.493 175.384 176.870 0.012 0.000 1.002 56 L CA -1.638 53.203 54.840 0.002 0.000 0.818 56 L CB 4.297 46.304 42.059 -0.087 0.000 1.325 56 L HN 0.402 8.548 8.230 0.015 0.093 0.418 57 T N 1.763 116.353 114.554 0.059 0.000 2.933 57 T HA 0.750 5.308 4.350 0.046 -0.180 0.305 57 T C -1.378 173.404 174.700 0.137 0.000 1.092 57 T CA -1.412 60.728 62.100 0.067 0.000 1.008 57 T CB 2.333 71.228 68.868 0.045 0.000 1.102 57 T HN -0.050 8.248 8.240 0.097 0.000 0.469 58 G N 3.137 112.021 108.800 0.140 0.000 2.561 58 G HA2 0.659 4.717 3.960 0.162 0.000 0.310 58 G HA3 0.659 4.942 3.960 0.286 -0.151 0.310 58 G C -3.024 171.977 174.900 0.168 0.000 1.292 58 G CA 0.656 45.870 45.100 0.191 0.000 0.811 58 G HN 0.559 8.912 8.290 0.106 0.000 0.482 59 R N -3.616 116.998 120.500 0.191 0.000 2.774 59 R HA 1.159 5.829 4.340 0.212 -0.203 0.272 59 R C -1.686 174.769 176.300 0.259 0.000 1.000 59 R CA -2.355 53.856 56.100 0.186 0.000 0.906 59 R CB 4.903 35.259 30.300 0.093 0.000 1.227 59 R HN 0.375 8.768 8.270 0.206 0.000 0.468 60 Y N -2.440 117.891 120.300 0.051 0.000 2.677 60 Y HA 0.666 5.388 4.550 0.068 -0.131 0.334 60 Y C -2.024 173.899 175.900 0.039 0.000 1.154 60 Y CA -2.697 55.434 58.100 0.051 0.000 1.070 60 Y CB 2.465 40.945 38.460 0.033 0.000 1.294 60 Y HN 0.466 8.829 8.280 0.139 0.000 0.475 61 D N 0.654 121.038 120.400 -0.028 0.000 2.380 61 D HA 0.178 4.705 4.640 -0.188 0.000 0.230 61 D C 0.382 176.535 176.300 -0.245 0.000 1.154 61 D CA -1.631 52.291 54.000 -0.130 0.000 0.859 61 D CB 0.327 41.140 40.800 0.022 0.000 1.045 61 D HN 0.011 8.509 8.370 0.213 0.000 0.495 62 S N 4.357 119.768 115.700 -0.482 0.000 2.489 62 S HA -0.205 4.103 4.470 -0.269 0.000 0.228 62 S C -0.319 174.244 174.600 -0.062 0.000 0.995 62 S CA 1.635 59.628 58.200 -0.346 0.000 0.934 62 S CB 0.281 63.244 63.200 -0.395 0.000 0.771 62 S HN 0.127 8.155 8.310 -0.469 0.000 0.522 63 A N 1.939 124.728 122.820 -0.051 0.000 3.105 63 A HA 0.432 4.766 4.320 0.024 0.000 0.336 63 A C -3.258 174.339 177.584 0.022 0.000 1.042 63 A CA -3.115 48.922 52.037 0.001 0.000 0.851 63 A CB 0.179 19.172 19.000 -0.012 0.000 1.068 63 A HN -0.690 7.570 8.150 -0.086 -0.162 0.477 64 P HA 0.158 4.815 4.420 0.058 -0.202 0.275 64 P C -0.977 176.359 177.300 0.060 0.000 1.266 64 P CA -0.741 62.402 63.100 0.073 0.000 0.793 64 P CB 1.501 33.274 31.700 0.123 0.000 1.074 65 A N -1.322 121.531 122.820 0.056 0.000 2.346 65 A HA -0.062 4.280 4.320 0.038 0.000 0.252 65 A C 0.715 178.329 177.584 0.050 0.000 1.089 65 A CA 0.606 52.670 52.037 0.045 0.000 0.797 65 A CB 0.579 19.602 19.000 0.039 0.000 1.047 65 A HN 0.104 8.290 8.150 0.061 0.000 0.494 66 T N -3.770 110.808 114.554 0.041 0.000 3.107 66 T HA -0.017 4.362 4.350 0.048 0.000 0.249 66 T C -0.247 174.474 174.700 0.036 0.000 1.096 66 T CA 0.004 62.128 62.100 0.040 0.000 1.012 66 T CB 0.153 69.041 68.868 0.033 0.000 0.977 66 T HN 0.284 8.605 8.240 0.034 -0.060 0.527 67 D N 0.282 120.702 120.400 0.034 0.000 2.506 67 D HA -0.003 4.652 4.640 0.026 0.000 0.272 67 D C 0.864 177.182 176.300 0.031 0.000 1.214 67 D CA -1.325 52.692 54.000 0.028 0.000 1.067 67 D CB 0.655 41.469 40.800 0.024 0.000 1.117 67 D HN -0.751 7.695 8.370 0.035 -0.055 0.578 68 G N -1.749 107.066 108.800 0.025 0.000 3.353 68 G HA2 -0.088 3.887 3.960 0.025 0.000 0.247 68 G HA3 -0.088 3.883 3.960 0.018 0.000 0.247 68 G C -0.662 174.252 174.900 0.023 0.000 1.025 68 G CA -0.096 45.018 45.100 0.023 0.000 1.863 68 G HN 0.067 8.370 8.290 0.022 0.000 0.635 69 S N 0.716 116.436 115.700 0.033 0.000 2.687 69 S HA 0.044 4.532 4.470 0.030 0.000 0.283 69 S C -0.432 174.196 174.600 0.047 0.000 1.170 69 S CA 0.456 58.678 58.200 0.037 0.000 1.008 69 S CB 2.312 65.538 63.200 0.043 0.000 1.026 69 S HN -0.222 8.089 8.310 0.039 0.022 0.541 70 G N -0.397 108.433 108.800 0.051 0.000 2.502 70 G HA2 0.352 4.410 3.960 0.042 0.000 0.305 70 G HA3 0.352 4.486 3.960 0.056 -0.140 0.305 70 G C -1.362 173.611 174.900 0.122 0.000 1.190 70 G CA -0.776 44.364 45.100 0.066 0.000 0.933 70 G HN -0.189 8.201 8.290 0.046 -0.072 0.503 71 T N 4.140 118.813 114.554 0.199 0.000 2.743 71 T HA 0.104 4.564 4.350 0.183 0.000 0.292 71 T C -0.646 174.182 174.700 0.214 0.000 0.972 71 T CA 0.615 62.856 62.100 0.236 0.000 0.967 71 T CB 1.084 70.164 68.868 0.353 0.000 0.926 71 T HN 0.363 8.631 8.240 0.230 0.110 0.459 72 A N 8.487 131.405 122.820 0.162 0.000 2.425 72 A HA 0.528 5.106 4.320 0.138 -0.174 0.249 72 A C -1.438 176.252 177.584 0.176 0.000 1.084 72 A CA -0.183 51.938 52.037 0.141 0.000 0.781 72 A CB 0.933 19.989 19.000 0.094 0.000 1.019 72 A HN 0.661 8.893 8.150 0.138 0.000 0.490 73 L N -4.374 116.953 121.223 0.175 0.000 2.765 73 L HA 0.996 5.583 4.340 0.209 -0.121 0.263 73 L C -1.239 175.731 176.870 0.166 0.000 1.068 73 L CA -0.983 53.985 54.840 0.213 0.000 0.903 73 L CB 3.129 45.352 42.059 0.274 0.000 1.512 73 L HN 0.500 8.820 8.230 0.150 0.000 0.404 74 G N -3.958 104.962 108.800 0.200 0.000 2.667 74 G HA2 0.702 4.778 3.960 -0.078 0.000 0.294 74 G HA3 0.702 4.682 3.960 0.033 0.000 0.294 74 G C -3.260 171.776 174.900 0.227 0.000 1.467 74 G CA 0.877 46.027 45.100 0.083 0.000 0.852 74 G HN -0.024 8.422 8.290 0.261 0.000 0.521 75 W N -2.722 118.614 121.300 0.060 0.000 3.074 75 W HA 0.797 5.574 4.660 0.010 -0.112 0.332 75 W C -3.051 173.523 176.519 0.091 0.000 1.253 75 W CA -1.882 55.471 57.345 0.013 0.000 1.180 75 W CB 2.181 31.566 29.460 -0.126 0.000 1.445 75 W HN 0.396 8.370 8.180 -0.344 0.000 0.573 76 T N 1.045 115.742 114.554 0.238 0.000 2.893 76 T HA 0.871 5.461 4.350 0.077 -0.194 0.291 76 T C -1.499 173.258 174.700 0.095 0.000 1.028 76 T CA -0.496 61.671 62.100 0.112 0.000 0.995 76 T CB 3.146 72.022 68.868 0.013 0.000 1.051 76 T HN 0.731 9.135 8.240 0.274 0.000 0.470 77 V N 3.951 123.814 119.914 -0.085 0.000 2.623 77 V HA 0.376 4.497 4.120 -0.245 -0.147 0.304 77 V C -2.291 173.384 176.094 -0.698 0.000 1.054 77 V CA -1.277 60.782 62.300 -0.402 0.000 0.882 77 V CB 3.830 35.204 31.823 -0.748 0.000 1.002 77 V HN 0.707 8.822 8.190 -0.124 0.000 0.424 78 A N 5.311 127.836 122.820 -0.491 0.000 2.276 78 A HA 0.529 4.744 4.320 -0.361 -0.111 0.316 78 A C -0.157 177.190 177.584 -0.395 0.000 1.229 78 A CA -1.668 50.159 52.037 -0.349 0.000 0.851 78 A CB 1.519 20.443 19.000 -0.127 0.000 1.165 78 A HN 0.692 8.650 8.150 -0.320 0.000 0.513 79 W N 5.871 127.122 121.300 -0.082 0.000 1.395 79 W HA -0.011 4.349 4.660 -0.501 0.000 0.451 79 W C -1.765 174.834 176.519 0.133 0.000 0.619 79 W CA -0.703 56.531 57.345 -0.185 0.000 2.212 79 W CB -0.765 28.533 29.460 -0.270 0.000 1.537 79 W HN 0.728 8.813 8.180 -0.160 0.000 0.275 80 K N 1.267 121.925 120.400 0.429 0.000 2.482 80 K HA 0.783 5.559 4.320 0.369 -0.234 0.251 80 K C -1.791 175.003 176.600 0.324 0.000 0.936 80 K CA -1.131 55.361 56.287 0.341 0.000 0.791 80 K CB 3.147 35.732 32.500 0.141 0.000 1.213 80 K HN -0.280 8.123 8.250 0.377 0.073 0.428 81 N N 4.396 123.232 118.700 0.227 0.000 3.522 81 N HA 0.378 5.156 4.740 0.063 0.000 0.328 81 N C -0.067 175.497 175.510 0.090 0.000 1.623 81 N CA -0.705 52.389 53.050 0.074 0.000 0.812 81 N CB 1.179 39.557 38.487 -0.182 0.000 2.008 81 N HN 0.692 9.226 8.380 0.257 0.000 0.601 82 N N -1.643 117.113 118.700 0.093 0.000 2.515 82 N HA 0.079 4.750 4.740 -0.115 0.000 0.191 82 N C -0.159 175.103 175.510 -0.413 0.000 1.182 82 N CA 1.517 54.481 53.050 -0.144 0.000 0.879 82 N CB 0.211 38.523 38.487 -0.291 0.000 0.984 82 N HN 0.101 8.843 8.380 0.154 -0.269 0.453 83 Y N -3.554 116.750 120.300 0.008 0.000 2.437 83 Y HA 0.139 4.707 4.550 0.030 0.000 0.266 83 Y C -1.012 174.933 175.900 0.075 0.000 1.077 83 Y CA 0.201 58.320 58.100 0.031 0.000 1.235 83 Y CB 1.880 40.350 38.460 0.017 0.000 1.303 83 Y HN -0.117 8.660 8.280 0.340 -0.294 0.536 84 R N -0.207 120.456 120.500 0.271 0.000 2.668 84 R HA 0.224 4.695 4.340 0.218 0.000 0.272 84 R C -2.732 173.734 176.300 0.276 0.000 1.019 84 R CA -1.114 55.150 56.100 0.273 0.000 0.894 84 R CB 3.711 34.223 30.300 0.353 0.000 1.228 84 R HN -0.327 8.318 8.270 0.261 -0.218 0.460 85 N N 4.194 123.042 118.700 0.246 0.000 2.640 85 N HA 0.278 5.287 4.740 0.221 -0.136 0.262 85 N C -0.771 174.944 175.510 0.341 0.000 1.174 85 N CA -0.147 53.032 53.050 0.215 0.000 0.791 85 N CB 0.906 39.445 38.487 0.086 0.000 1.279 85 N HN 0.489 9.009 8.380 0.232 0.000 0.535 86 A N 4.339 127.351 122.820 0.319 0.000 2.278 86 A HA 0.049 4.510 4.320 0.236 0.000 0.212 86 A C 0.188 177.982 177.584 0.350 0.000 1.213 86 A CA 0.051 52.255 52.037 0.278 0.000 0.840 86 A CB -0.063 19.008 19.000 0.118 0.000 0.866 86 A HN 1.005 9.344 8.150 0.316 0.000 0.489 87 H N -1.422 117.699 119.070 0.085 0.000 2.527 87 H HA -0.388 4.202 4.556 0.058 0.000 0.321 87 H C -1.785 173.576 175.328 0.055 0.000 1.092 87 H CA 1.010 57.092 56.048 0.056 0.000 1.118 87 H CB -3.201 26.576 29.762 0.026 0.000 1.536 87 H HN -0.240 8.377 8.280 0.272 -0.173 0.407 88 S N -5.329 110.489 115.700 0.197 0.000 2.611 88 S HA 0.789 5.439 4.470 0.113 -0.112 0.268 88 S C -2.481 172.254 174.600 0.225 0.000 1.156 88 S CA -0.716 57.596 58.200 0.186 0.000 0.817 88 S CB 3.953 67.249 63.200 0.160 0.000 1.122 88 S HN -0.398 8.037 8.310 0.208 0.000 0.466 89 A N -1.853 121.057 122.820 0.149 0.000 2.549 89 A HA 0.779 5.085 4.320 -0.259 -0.142 0.297 89 A C -2.375 175.195 177.584 -0.023 0.000 1.061 89 A CA -0.266 51.744 52.037 -0.045 0.000 0.690 89 A CB 3.883 22.830 19.000 -0.089 0.000 1.287 89 A HN 0.694 8.914 8.150 0.117 0.000 0.402 90 T N 3.461 117.914 114.554 -0.168 0.000 2.876 90 T HA 1.014 5.445 4.350 -0.215 -0.210 0.289 90 T C -0.748 173.728 174.700 -0.374 0.000 1.014 90 T CA -1.282 60.635 62.100 -0.304 0.000 0.986 90 T CB 2.963 71.502 68.868 -0.549 0.000 1.021 90 T HN 0.795 8.813 8.240 -0.371 0.000 0.458 91 T N 1.392 115.723 114.554 -0.373 0.000 2.841 91 T HA 0.818 5.284 4.350 -0.140 -0.201 0.283 91 T C -1.708 172.788 174.700 -0.340 0.000 1.000 91 T CA -1.784 60.172 62.100 -0.239 0.000 0.977 91 T CB 2.405 71.193 68.868 -0.134 0.000 0.979 91 T HN 0.544 8.579 8.240 -0.341 0.000 0.446 92 W N 3.512 124.463 121.300 -0.582 0.000 2.587 92 W HA 0.476 5.151 4.660 -0.238 -0.158 0.324 92 W C -1.453 174.736 176.519 -0.551 0.000 1.040 92 W CA -1.413 55.553 57.345 -0.631 0.000 1.222 92 W CB 3.700 32.344 29.460 -1.359 0.000 1.381 92 W HN 0.784 8.790 8.180 -0.290 0.000 0.483 93 S N 1.985 117.633 115.700 -0.087 0.000 2.561 93 S HA 0.768 5.337 4.470 -0.060 -0.135 0.303 93 S C -1.098 173.515 174.600 0.021 0.000 1.110 93 S CA -1.305 56.868 58.200 -0.045 0.000 1.034 93 S CB 1.578 64.762 63.200 -0.028 0.000 1.010 93 S HN 0.577 8.880 8.310 -0.011 0.000 0.482 94 G N 3.681 112.515 108.800 0.055 0.000 2.435 94 G HA2 0.522 4.534 3.960 0.088 0.000 0.296 94 G HA3 0.522 4.767 3.960 0.139 -0.202 0.296 94 G C -3.540 171.437 174.900 0.129 0.000 1.240 94 G CA 0.925 46.088 45.100 0.105 0.000 0.872 94 G HN 0.604 8.927 8.290 0.056 0.000 0.480 95 Q N -3.230 116.658 119.800 0.146 0.000 2.416 95 Q HA 0.902 5.532 4.340 0.184 -0.180 0.281 95 Q C -2.494 173.615 176.000 0.183 0.000 1.067 95 Q CA -2.273 53.626 55.803 0.160 0.000 0.809 95 Q CB 4.548 33.355 28.738 0.116 0.000 1.418 95 Q HN 0.154 8.512 8.270 0.148 0.000 0.411 96 Y N 2.645 122.982 120.300 0.062 0.000 2.342 96 Y HA 0.646 5.360 4.550 -0.004 -0.166 0.334 96 Y C -2.342 173.600 175.900 0.069 0.000 1.067 96 Y CA -1.739 56.378 58.100 0.028 0.000 1.128 96 Y CB 2.611 41.067 38.460 -0.005 0.000 1.200 96 Y HN 0.759 9.105 8.280 0.303 0.116 0.464 97 V N 7.479 126.989 119.914 -0.674 0.000 2.444 97 V HA 0.315 4.198 4.120 -0.395 0.000 0.294 97 V C -0.920 174.675 176.094 -0.833 0.000 1.022 97 V CA -1.401 60.583 62.300 -0.527 0.000 0.850 97 V CB 3.375 35.087 31.823 -0.185 0.000 0.992 97 V HN 0.450 8.301 8.190 -0.564 0.000 0.426 98 G N 3.906 112.319 108.800 -0.645 0.000 2.583 98 G HA2 0.444 4.252 3.960 -0.254 0.000 0.280 98 G HA3 0.444 4.376 3.960 -0.047 0.000 0.280 98 G C -0.822 174.039 174.900 -0.065 0.000 1.376 98 G CA -1.533 43.405 45.100 -0.269 0.000 1.043 98 G HN 0.175 8.211 8.290 -0.423 0.000 0.538 99 G N -2.852 105.963 108.800 0.026 0.000 2.422 99 G HA2 -0.264 3.715 3.960 0.031 0.000 0.607 99 G HA3 -0.264 3.701 3.960 0.009 0.000 0.607 99 G C -0.027 174.894 174.900 0.035 0.000 1.270 99 G CA -0.863 44.252 45.100 0.025 0.000 0.992 99 G HN -0.262 8.073 8.290 0.075 0.000 0.499 100 A N -0.041 122.795 122.820 0.027 0.000 1.896 100 A HA -0.187 4.146 4.320 0.022 0.000 0.220 100 A C 0.356 177.960 177.584 0.033 0.000 1.206 100 A CA 2.111 54.163 52.037 0.025 0.000 0.647 100 A CB 0.020 19.032 19.000 0.020 0.000 0.828 100 A HN 0.233 8.396 8.150 0.022 0.000 0.455 101 E N -1.342 118.882 120.200 0.040 0.000 2.683 101 E HA 0.143 4.533 4.350 0.066 0.000 0.224 101 E C -2.113 174.537 176.600 0.083 0.000 1.046 101 E CA -1.649 54.788 56.400 0.062 0.000 0.811 101 E CB -0.404 29.331 29.700 0.057 0.000 1.296 101 E HN -0.078 8.301 8.360 0.033 0.001 0.421 102 A N 4.804 127.693 122.820 0.115 0.000 2.386 102 A HA 0.358 4.811 4.320 0.025 -0.118 0.248 102 A C -0.793 176.979 177.584 0.314 0.000 1.082 102 A CA 0.075 52.206 52.037 0.157 0.000 0.789 102 A CB 1.194 20.360 19.000 0.277 0.000 1.025 102 A HN 0.371 8.583 8.150 0.103 0.000 0.490 103 R N -2.762 117.891 120.500 0.256 0.000 2.728 103 R HA 0.656 5.495 4.340 0.628 -0.122 0.274 103 R C -2.684 173.701 176.300 0.141 0.000 1.030 103 R CA -1.606 54.693 56.100 0.332 0.000 0.876 103 R CB 2.485 32.929 30.300 0.240 0.000 1.259 103 R HN 0.513 8.802 8.270 0.033 0.000 0.468 104 I N -0.216 120.454 120.570 0.167 0.000 2.447 104 I HA 0.605 5.058 4.170 0.126 -0.207 0.287 104 I C -1.768 174.533 176.117 0.307 0.000 1.023 104 I CA -1.148 60.245 61.300 0.155 0.000 1.083 104 I CB 2.796 40.794 38.000 -0.004 0.000 1.245 104 I HN 0.459 8.850 8.210 0.302 0.000 0.434 105 N N 9.000 127.842 118.700 0.236 0.000 2.400 105 N HA 0.560 5.460 4.740 0.268 0.000 0.288 105 N C -1.023 174.638 175.510 0.251 0.000 1.024 105 N CA -0.065 53.124 53.050 0.232 0.000 0.894 105 N CB 2.813 41.386 38.487 0.143 0.000 1.173 105 N HN 0.352 8.842 8.380 0.183 0.000 0.487 106 T N -0.651 114.091 114.554 0.313 0.000 2.865 106 T HA 0.663 5.278 4.350 0.198 -0.146 0.294 106 T C -1.340 173.514 174.700 0.258 0.000 1.119 106 T CA -2.058 60.221 62.100 0.299 0.000 1.007 106 T CB 3.275 72.417 68.868 0.457 0.000 1.225 106 T HN 0.714 9.158 8.240 0.340 0.000 0.515 107 Q N 0.011 119.906 119.800 0.157 0.000 2.375 107 Q HA 0.656 5.106 4.340 -0.028 -0.127 0.271 107 Q C -1.714 174.277 176.000 -0.015 0.000 1.074 107 Q CA -0.735 55.070 55.803 0.004 0.000 0.808 107 Q CB 4.804 33.513 28.738 -0.048 0.000 1.327 107 Q HN 0.273 8.623 8.270 0.133 0.000 0.441 108 W N -0.904 120.310 121.300 -0.143 0.000 2.962 108 W HA 0.948 5.528 4.660 -0.400 -0.160 0.341 108 W C -2.787 173.556 176.519 -0.293 0.000 1.155 108 W CA -2.877 54.237 57.345 -0.384 0.000 1.165 108 W CB 3.414 32.382 29.460 -0.821 0.000 1.435 108 W HN 1.082 8.755 8.180 -0.658 0.113 0.546 109 L N 0.228 121.477 121.223 0.043 0.000 2.376 109 L HA 0.751 5.298 4.340 0.021 -0.194 0.275 109 L C -1.868 175.039 176.870 0.061 0.000 0.987 109 L CA -1.250 53.607 54.840 0.029 0.000 0.828 109 L CB 2.705 44.735 42.059 -0.049 0.000 1.249 109 L HN 0.416 8.604 8.230 -0.070 0.000 0.409 110 L N 6.181 127.492 121.223 0.147 0.000 2.316 110 L HA 0.749 5.237 4.340 -0.024 -0.163 0.280 110 L C -1.977 174.908 176.870 0.026 0.000 1.006 110 L CA -1.773 53.093 54.840 0.043 0.000 0.836 110 L CB 2.740 44.811 42.059 0.019 0.000 1.221 110 L HN 0.886 9.236 8.230 0.201 0.000 0.418 111 T N 10.787 125.346 114.554 0.007 0.000 2.823 111 T HA 0.743 5.326 4.350 -0.013 -0.241 0.279 111 T C -0.570 174.135 174.700 0.008 0.000 0.998 111 T CA -0.560 61.538 62.100 -0.004 0.000 0.994 111 T CB 2.055 70.915 68.868 -0.013 0.000 0.960 111 T HN 0.917 9.159 8.240 0.004 0.000 0.448 112 S N 6.055 121.747 115.700 -0.013 0.000 2.537 112 S HA 0.466 5.100 4.470 0.036 -0.142 0.301 112 S C -0.311 174.284 174.600 -0.009 0.000 1.092 112 S CA -0.720 57.479 58.200 -0.002 0.000 1.048 112 S CB 2.791 65.968 63.200 -0.039 0.000 1.053 112 S HN 0.345 8.634 8.310 -0.035 0.000 0.501 113 G N 1.296 110.110 108.800 0.024 0.000 2.380 113 G HA2 -0.014 3.945 3.960 -0.000 0.000 0.262 113 G HA3 -0.014 3.971 3.960 0.043 0.000 0.262 113 G C -1.220 173.671 174.900 -0.016 0.000 1.243 113 G CA 0.443 45.552 45.100 0.015 0.000 0.865 113 G HN 0.155 8.484 8.290 0.064 0.000 0.513 114 T N 0.606 115.137 114.554 -0.038 0.000 2.831 114 T HA 0.240 4.552 4.350 -0.064 0.000 0.287 114 T C -0.759 173.916 174.700 -0.042 0.000 1.070 114 T CA -1.695 60.365 62.100 -0.066 0.000 1.010 114 T CB 2.507 71.299 68.868 -0.126 0.000 1.264 114 T HN -0.195 8.026 8.240 -0.032 0.000 0.532 115 T N -3.278 111.248 114.554 -0.046 0.000 2.847 115 T HA 0.107 4.451 4.350 -0.011 0.000 0.279 115 T C 0.638 175.326 174.700 -0.019 0.000 0.984 115 T CA -1.546 60.542 62.100 -0.021 0.000 0.988 115 T CB 1.386 70.245 68.868 -0.014 0.000 1.040 115 T HN -0.188 8.014 8.240 -0.064 0.000 0.528 116 E N 0.077 120.277 120.200 0.000 0.000 2.204 116 E HA -0.327 4.026 4.350 0.005 0.000 0.195 116 E C 2.501 179.121 176.600 0.034 0.000 0.990 116 E CA 3.186 59.594 56.400 0.013 0.000 0.821 116 E CB -0.579 29.133 29.700 0.020 0.000 0.750 116 E HN 0.472 8.834 8.360 0.004 0.000 0.477 117 A N -0.693 122.150 122.820 0.039 0.000 1.968 117 A HA -0.107 4.281 4.320 0.114 0.000 0.217 117 A C 0.801 178.453 177.584 0.113 0.000 1.169 117 A CA 2.472 54.563 52.037 0.090 0.000 0.638 117 A CB -0.319 18.730 19.000 0.081 0.000 0.812 117 A HN 0.123 8.255 8.150 0.024 0.033 0.446 118 N N -3.440 115.243 118.700 -0.028 0.000 2.270 118 N HA 0.041 4.569 4.740 -0.353 0.000 0.198 118 N C 0.802 176.070 175.510 -0.402 0.000 1.117 118 N CA 0.195 53.080 53.050 -0.276 0.000 0.845 118 N CB 0.231 38.557 38.487 -0.268 0.000 0.980 118 N HN -0.563 7.684 8.380 -0.031 0.114 0.486 119 A N 1.244 123.969 122.820 -0.159 0.000 1.986 119 A HA -0.200 4.038 4.320 -0.135 0.000 0.220 119 A C 1.829 179.336 177.584 -0.129 0.000 1.171 119 A CA 3.046 55.013 52.037 -0.116 0.000 0.640 119 A CB -0.619 18.373 19.000 -0.013 0.000 0.811 119 A HN -0.582 7.351 8.150 -0.055 0.184 0.451 120 W N -5.397 115.901 121.300 -0.004 0.000 2.364 120 W HA -0.272 4.384 4.660 -0.008 0.000 0.281 120 W C 0.159 176.674 176.519 -0.008 0.000 1.219 120 W CA 0.829 58.170 57.345 -0.007 0.000 1.220 120 W CB -0.971 28.485 29.460 -0.008 0.000 1.127 120 W HN -0.117 8.042 8.180 0.008 0.026 0.556 121 K N -1.273 118.651 120.400 -0.794 0.000 2.493 121 K HA 0.288 4.446 4.320 -0.269 0.000 0.207 121 K C 0.460 176.842 176.600 -0.364 0.000 1.033 121 K CA -0.015 55.857 56.287 -0.692 0.000 1.161 121 K CB -0.354 31.252 32.500 -1.490 0.000 0.873 121 K HN -0.578 6.869 8.250 -1.286 0.032 0.491 122 S N -0.608 114.949 115.700 -0.238 0.000 2.470 122 S HA -0.056 4.312 4.470 -0.169 0.000 0.225 122 S C -0.416 174.137 174.600 -0.078 0.000 1.006 122 S CA 2.206 60.318 58.200 -0.147 0.000 0.934 122 S CB 1.024 64.159 63.200 -0.109 0.000 0.778 122 S HN 0.046 8.067 8.310 -0.203 0.167 0.517 123 T N 4.685 119.210 114.554 -0.050 0.000 2.809 123 T HA 0.635 5.218 4.350 -0.012 -0.240 0.284 123 T C -0.549 174.148 174.700 -0.005 0.000 0.992 123 T CA 0.232 62.321 62.100 -0.019 0.000 0.957 123 T CB 2.089 70.946 68.868 -0.017 0.000 0.942 123 T HN -0.666 7.544 8.240 -0.049 0.000 0.439 124 L N 6.787 128.026 121.223 0.026 0.000 2.334 124 L HA 0.492 4.832 4.340 -0.000 0.000 0.275 124 L C -1.446 175.411 176.870 -0.022 0.000 1.036 124 L CA -0.740 54.124 54.840 0.040 0.000 0.807 124 L CB 2.549 44.699 42.059 0.151 0.000 1.231 124 L HN 0.604 8.861 8.230 0.046 0.000 0.438 125 V N 1.063 120.848 119.914 -0.214 0.000 2.823 125 V HA 0.993 5.006 4.120 -0.520 -0.206 0.312 125 V C -1.360 174.157 176.094 -0.963 0.000 1.072 125 V CA -2.539 59.464 62.300 -0.496 0.000 0.937 125 V CB 3.557 35.215 31.823 -0.275 0.000 1.013 125 V HN 0.051 8.141 8.190 -0.167 0.000 0.430 126 G N 4.989 112.797 108.800 -1.654 0.000 2.634 126 G HA2 0.283 3.755 3.960 -0.814 0.000 0.309 126 G HA3 0.283 2.927 3.960 -2.193 0.000 0.309 126 G C -3.372 170.743 174.900 -1.309 0.000 1.299 126 G CA 0.291 44.419 45.100 -1.620 0.000 0.798 126 G HN 0.116 7.456 8.290 -1.584 0.000 0.490 127 H N -4.158 114.530 119.070 -0.636 0.000 2.980 127 H HA 0.458 4.996 4.556 -0.165 -0.081 0.367 127 H C -2.003 173.484 175.328 0.266 0.000 1.206 127 H CA -1.618 54.343 56.048 -0.146 0.000 1.126 127 H CB 3.461 33.169 29.762 -0.090 0.000 1.838 127 H HN 0.072 7.790 8.280 -0.937 0.000 0.552 128 D N -0.530 120.149 120.400 0.464 0.000 2.753 128 D HA 0.217 4.979 4.640 0.204 0.000 0.224 128 D C -1.881 174.541 176.300 0.202 0.000 1.213 128 D CA -0.074 54.110 54.000 0.305 0.000 0.833 128 D CB 4.759 45.720 40.800 0.269 0.000 1.607 128 D HN 0.087 8.743 8.370 0.478 0.000 0.463 129 T N 3.029 117.587 114.554 0.006 0.000 2.841 129 T HA 0.764 5.464 4.350 0.254 -0.199 0.285 129 T C -1.194 173.492 174.700 -0.024 0.000 0.991 129 T CA -0.386 61.779 62.100 0.109 0.000 0.966 129 T CB 1.648 70.599 68.868 0.139 0.000 0.962 129 T HN 0.170 8.361 8.240 -0.082 0.000 0.438 130 F N 6.555 126.688 119.950 0.304 0.000 2.492 130 F HA 0.891 5.857 4.527 0.381 -0.211 0.327 130 F C -0.314 175.776 175.800 0.482 0.000 1.079 130 F CA -1.702 56.531 58.000 0.388 0.000 0.967 130 F CB 3.624 42.866 39.000 0.404 0.000 1.169 130 F HN 0.962 9.489 8.300 0.557 0.107 0.472 131 T N -3.263 111.709 114.554 0.696 0.000 2.864 131 T HA 0.600 5.350 4.350 0.666 0.000 0.289 131 T C 0.668 175.611 174.700 0.406 0.000 1.082 131 T CA -2.331 60.102 62.100 0.555 0.000 1.009 131 T CB 3.320 72.380 68.868 0.319 0.000 1.234 131 T HN 0.694 9.318 8.240 0.641 0.000 0.526 132 K N 0.296 120.746 120.400 0.083 0.000 2.400 132 K HA 0.224 4.456 4.320 -0.407 -0.157 0.194 132 K C -0.632 176.032 176.600 0.108 0.000 1.033 132 K CA 1.386 57.568 56.287 -0.175 0.000 1.021 132 K CB 0.580 32.875 32.500 -0.341 0.000 0.808 132 K HN 0.581 8.902 8.250 0.118 0.000 0.505 133 V N 0.000 119.997 119.914 0.138 0.000 2.409 133 V HA 0.000 4.102 4.120 -0.030 0.000 0.244 133 V CA 0.000 62.316 62.300 0.027 0.000 1.235 133 V CB 0.000 31.827 31.823 0.007 0.000 1.184 133 V HN 0.000 8.219 8.190 0.153 0.063 0.556