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 1vwg_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 4.336 4.320 0.026 0.000 0.244 13 A C 0.000 177.482 177.584 -0.170 0.000 1.274 13 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 13 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 14 E N -0.368 119.640 120.200 -0.321 0.000 4.114 14 E HA -0.563 3.423 4.350 -0.608 0.000 0.212 14 E C 1.286 177.746 176.600 -0.233 0.000 1.297 14 E CA 3.094 59.300 56.400 -0.323 0.000 2.157 14 E CB -0.702 28.967 29.700 -0.052 0.000 1.888 14 E HN 0.370 8.475 8.360 -0.425 0.000 0.266 15 A N 0.429 123.179 122.820 -0.115 0.000 1.851 15 A HA -0.301 3.972 4.320 -0.078 0.000 0.216 15 A C 2.256 179.790 177.584 -0.083 0.000 1.195 15 A CA 2.759 54.751 52.037 -0.075 0.000 0.622 15 A CB -0.610 18.376 19.000 -0.024 0.000 0.831 15 A HN -0.060 8.034 8.150 -0.071 0.013 0.444 16 G N -1.499 107.266 108.800 -0.059 0.000 2.507 16 G HA2 -0.331 3.689 3.960 0.101 0.000 0.221 16 G HA3 -0.331 3.721 3.960 0.154 0.000 0.221 16 G C 1.015 175.881 174.900 -0.057 0.000 1.119 16 G CA 1.645 46.762 45.100 0.029 0.000 0.751 16 G HN -0.055 8.158 8.290 -0.040 0.053 0.574 17 I N -0.013 120.341 120.570 -0.360 0.000 2.406 17 I HA -0.196 3.930 4.170 -0.073 0.000 0.249 17 I C 0.123 176.273 176.117 0.055 0.000 1.122 17 I CA 1.426 62.565 61.300 -0.268 0.000 1.431 17 I CB 0.232 37.861 38.000 -0.618 0.000 1.087 17 I HN -0.502 7.310 8.210 -0.421 0.145 0.424 18 T N 2.181 116.676 114.554 -0.098 0.000 2.908 18 T HA -0.285 4.199 4.350 -0.124 -0.208 0.301 18 T C 0.077 174.737 174.700 -0.068 0.000 1.019 18 T CA 3.402 65.445 62.100 -0.094 0.000 1.152 18 T CB -0.080 68.717 68.868 -0.118 0.000 0.966 18 T HN -0.494 7.558 8.240 -0.172 0.085 0.540 19 G N 6.516 115.250 108.800 -0.110 0.000 2.325 19 G HA2 -0.135 3.710 3.960 -0.191 0.000 0.285 19 G HA3 -0.135 3.656 3.960 -0.282 0.000 0.285 19 G C -3.142 171.598 174.900 -0.267 0.000 1.303 19 G CA -0.141 44.831 45.100 -0.214 0.000 0.970 19 G HN 0.346 8.559 8.290 -0.128 0.000 0.490 20 T N 2.344 116.652 114.554 -0.410 0.000 2.795 20 T HA 0.731 5.103 4.350 -0.278 -0.189 0.282 20 T C -0.637 173.656 174.700 -0.678 0.000 0.980 20 T CA 0.103 61.942 62.100 -0.435 0.000 1.012 20 T CB 1.507 70.153 68.868 -0.370 0.000 0.936 20 T HN 0.085 8.076 8.240 -0.415 0.000 0.457 21 W N 4.650 125.750 121.300 -0.334 0.000 2.844 21 W HA 0.479 5.231 4.660 -0.114 -0.159 0.340 21 W C -1.690 174.619 176.519 -0.351 0.000 1.093 21 W CA -1.423 55.797 57.345 -0.208 0.000 1.212 21 W CB 3.676 33.095 29.460 -0.068 0.000 1.422 21 W HN 0.849 9.004 8.180 -0.042 0.000 0.515 22 Y N -1.508 119.055 120.300 0.440 0.000 2.499 22 Y HA 0.825 5.729 4.550 0.275 -0.189 0.347 22 Y C -0.716 175.363 175.900 0.300 0.000 0.987 22 Y CA -1.979 56.304 58.100 0.306 0.000 1.044 22 Y CB 3.135 41.682 38.460 0.146 0.000 1.245 22 Y HN 1.064 9.559 8.280 0.536 0.106 0.461 23 N N 0.293 119.156 118.700 0.272 0.000 2.741 23 N HA 0.622 5.455 4.740 -0.144 -0.179 0.310 23 N C 2.054 177.580 175.510 0.026 0.000 1.295 23 N CA -2.748 50.249 53.050 -0.089 0.000 0.893 23 N CB 1.684 39.899 38.487 -0.453 0.000 1.247 23 N HN 0.018 8.577 8.380 0.297 0.000 0.596 24 Q N -1.143 118.644 119.800 -0.022 0.000 2.364 24 Q HA -0.104 4.259 4.340 0.038 0.000 0.207 24 Q C 0.233 176.255 176.000 0.036 0.000 0.970 24 Q CA 2.162 57.979 55.803 0.024 0.000 0.888 24 Q CB -0.708 28.044 28.738 0.024 0.000 0.951 24 Q HN 0.484 8.698 8.270 -0.093 0.000 0.469 25 L N -2.526 118.722 121.223 0.042 0.000 2.567 25 L HA 0.187 4.553 4.340 0.043 0.000 0.225 25 L C 0.877 177.788 176.870 0.069 0.000 1.119 25 L CA 0.102 54.975 54.840 0.054 0.000 0.871 25 L CB 0.591 42.688 42.059 0.062 0.000 1.036 25 L HN -0.777 7.609 8.230 0.030 -0.138 0.459 26 G N -2.626 106.227 108.800 0.089 0.000 2.192 26 G HA2 -0.296 3.721 3.960 0.095 0.000 0.193 26 G HA3 -0.296 3.712 3.960 0.079 0.000 0.193 26 G C -0.381 174.600 174.900 0.136 0.000 0.999 26 G CA -0.388 44.772 45.100 0.100 0.000 0.659 26 G HN -0.315 8.136 8.290 0.094 -0.105 0.503 27 S N 3.086 118.877 115.700 0.152 0.000 2.617 27 S HA 0.335 5.094 4.470 0.102 -0.228 0.269 27 S C -1.007 173.642 174.600 0.082 0.000 1.292 27 S CA 0.997 59.267 58.200 0.116 0.000 1.010 27 S CB 1.551 64.871 63.200 0.200 0.000 0.944 27 S HN -0.020 8.638 8.310 0.150 -0.258 0.536 28 T N 2.683 117.175 114.554 -0.104 0.000 2.909 28 T HA 0.974 5.472 4.350 -0.080 -0.196 0.299 28 T C -1.801 172.720 174.700 -0.298 0.000 1.073 28 T CA -0.461 61.557 62.100 -0.136 0.000 0.999 28 T CB 3.209 72.044 68.868 -0.054 0.000 1.098 28 T HN 0.572 8.694 8.240 -0.196 0.000 0.477 29 F N 4.588 124.260 119.950 -0.462 0.000 2.591 29 F HA 0.971 5.417 4.527 -0.417 -0.169 0.309 29 F C -3.339 172.261 175.800 -0.335 0.000 1.098 29 F CA -2.631 55.088 58.000 -0.469 0.000 0.937 29 F CB 3.914 42.528 39.000 -0.644 0.000 1.250 29 F HN 0.743 8.995 8.300 -0.080 0.000 0.447 30 I N 3.731 124.038 120.570 -0.437 0.000 2.389 30 I HA 0.609 4.772 4.170 -0.318 -0.184 0.288 30 I C -2.215 173.526 176.117 -0.628 0.000 0.999 30 I CA -1.238 59.819 61.300 -0.405 0.000 1.129 30 I CB 2.359 40.202 38.000 -0.261 0.000 1.288 30 I HN 0.864 8.817 8.210 -0.429 0.000 0.444 31 V N 8.111 127.663 119.914 -0.603 0.000 3.007 31 V HA 0.757 4.694 4.120 -0.580 -0.165 0.311 31 V C -2.284 173.609 176.094 -0.336 0.000 1.120 31 V CA -2.769 59.160 62.300 -0.617 0.000 0.980 31 V CB 5.376 36.574 31.823 -1.043 0.000 1.033 31 V HN 0.786 8.734 8.190 -0.403 0.000 0.429 32 T N 9.310 123.695 114.554 -0.281 0.000 2.792 32 T HA 0.256 4.502 4.350 -0.173 0.000 0.280 32 T C -2.103 172.496 174.700 -0.169 0.000 0.990 32 T CA -0.585 61.403 62.100 -0.186 0.000 0.960 32 T CB 1.555 70.339 68.868 -0.140 0.000 0.939 32 T HN 0.609 8.665 8.240 -0.307 0.000 0.439 33 A N 7.952 130.666 122.820 -0.177 0.000 2.253 33 A HA 0.771 5.210 4.320 -0.111 -0.186 0.316 33 A C -0.695 176.878 177.584 -0.019 0.000 1.327 33 A CA -1.904 50.019 52.037 -0.189 0.000 0.917 33 A CB 1.086 19.777 19.000 -0.515 0.000 1.162 33 A HN 0.188 8.232 8.150 -0.176 0.000 0.535 34 G N 1.915 110.780 108.800 0.108 0.000 2.448 34 G HA2 0.219 4.203 3.960 0.041 0.000 0.285 34 G HA3 0.219 4.219 3.960 0.068 0.000 0.285 34 G C 0.173 175.167 174.900 0.157 0.000 1.176 34 G CA -1.266 43.889 45.100 0.092 0.000 0.852 34 G HN 0.501 8.781 8.290 0.164 0.109 0.530 35 A N 3.650 126.523 122.820 0.088 0.000 1.915 35 A HA -0.269 4.318 4.320 0.105 -0.204 0.220 35 A C 0.721 178.333 177.584 0.047 0.000 1.198 35 A CA 2.527 54.610 52.037 0.077 0.000 0.647 35 A CB -0.518 18.502 19.000 0.035 0.000 0.825 35 A HN 0.578 8.760 8.150 0.052 0.000 0.456 36 D N -1.565 118.839 120.400 0.007 0.000 3.072 36 D HA -0.050 4.545 4.640 -0.074 0.000 0.250 36 D C 0.020 176.228 176.300 -0.153 0.000 1.304 36 D CA -0.140 53.823 54.000 -0.062 0.000 0.861 36 D CB -0.897 39.880 40.800 -0.039 0.000 1.062 36 D HN -0.172 8.200 8.370 0.019 0.009 0.481 37 G N -1.286 107.329 108.800 -0.308 0.000 2.159 37 G HA2 -0.458 2.459 3.960 -1.739 0.000 0.256 37 G HA3 -0.458 3.208 3.960 -0.490 0.000 0.256 37 G C -1.679 173.104 174.900 -0.195 0.000 0.977 37 G CA 0.308 45.018 45.100 -0.651 0.000 0.652 37 G HN -0.355 7.722 8.290 -0.218 0.082 0.531 38 A N -0.081 122.771 122.820 0.054 0.000 2.304 38 A HA 0.459 4.827 4.320 0.080 0.000 0.301 38 A C -1.667 176.036 177.584 0.198 0.000 1.132 38 A CA -1.206 50.898 52.037 0.112 0.000 0.819 38 A CB 2.210 21.241 19.000 0.051 0.000 1.094 38 A HN -0.722 7.415 8.150 0.056 0.046 0.492 39 L N 1.286 122.584 121.223 0.125 0.000 2.381 39 L HA 0.935 5.471 4.340 -0.024 -0.210 0.274 39 L C -0.373 176.469 176.870 -0.047 0.000 0.988 39 L CA -1.228 53.627 54.840 0.025 0.000 0.824 39 L CB 3.154 45.234 42.059 0.035 0.000 1.263 39 L HN 0.093 8.387 8.230 0.107 0.000 0.410 40 T N 3.206 117.683 114.554 -0.129 0.000 2.916 40 T HA 0.768 5.204 4.350 -0.110 -0.152 0.305 40 T C -1.422 173.136 174.700 -0.236 0.000 1.119 40 T CA -1.862 60.156 62.100 -0.136 0.000 1.008 40 T CB 2.556 71.376 68.868 -0.080 0.000 1.129 40 T HN 0.275 8.418 8.240 -0.161 0.000 0.480 41 G N 3.368 112.028 108.800 -0.233 0.000 2.360 41 G HA2 0.329 4.152 3.960 -0.229 0.000 0.276 41 G HA3 0.329 4.222 3.960 -0.444 -0.199 0.276 41 G C -2.906 171.863 174.900 -0.217 0.000 1.256 41 G CA 0.932 45.858 45.100 -0.291 0.000 0.890 41 G HN -0.149 8.040 8.290 -0.168 0.000 0.486 42 T N -1.752 112.660 114.554 -0.237 0.000 2.909 42 T HA 0.828 5.321 4.350 -0.019 -0.155 0.299 42 T C -2.554 172.122 174.700 -0.041 0.000 1.073 42 T CA -1.849 60.200 62.100 -0.085 0.000 0.999 42 T CB 3.560 72.396 68.868 -0.053 0.000 1.098 42 T HN 0.334 8.373 8.240 -0.336 0.000 0.477 43 Y N 3.348 123.660 120.300 0.019 0.000 2.364 43 Y HA 0.438 5.199 4.550 0.123 -0.137 0.340 43 Y C -2.452 173.605 175.900 0.261 0.000 0.975 43 Y CA -1.723 56.465 58.100 0.147 0.000 1.089 43 Y CB 3.483 42.052 38.460 0.182 0.000 1.192 43 Y HN 0.836 9.272 8.280 0.261 0.000 0.454 44 E N 5.770 126.005 120.200 0.057 0.000 2.224 44 E HA 0.808 5.680 4.350 0.397 -0.284 0.265 44 E C 0.083 176.811 176.600 0.213 0.000 0.878 44 E CA -2.334 54.192 56.400 0.211 0.000 0.759 44 E CB 2.954 32.699 29.700 0.075 0.000 1.164 44 E HN 1.011 9.071 8.360 -0.323 0.106 0.414 45 S N 3.999 119.939 115.700 0.400 0.000 2.362 45 S HA -0.101 4.586 4.470 0.362 0.000 0.221 45 S C -0.374 174.332 174.600 0.177 0.000 1.032 45 S CA 3.369 61.763 58.200 0.323 0.000 0.973 45 S CB 0.793 64.178 63.200 0.307 0.000 0.849 45 S HN 0.259 8.880 8.310 0.517 0.000 0.465 46 A N -3.888 119.016 122.820 0.141 0.000 2.410 46 A HA 0.147 4.516 4.320 0.082 0.000 0.300 46 A C -1.317 176.302 177.584 0.058 0.000 1.077 46 A CA -0.036 52.053 52.037 0.086 0.000 0.610 46 A CB 0.973 20.016 19.000 0.071 0.000 1.371 46 A HN -0.385 7.860 8.150 0.159 0.000 0.510 47 V N -3.574 116.363 119.914 0.039 0.000 0.508 47 V HA -0.484 3.646 4.120 0.017 0.000 0.092 47 V C 0.628 176.728 176.094 0.011 0.000 2.282 47 V CA 1.995 64.306 62.300 0.019 0.000 3.591 47 V CB -0.563 31.265 31.823 0.009 0.000 0.878 47 V HN 0.494 8.709 8.190 0.041 0.000 0.919 48 G N 1.207 110.012 108.800 0.007 0.000 2.337 48 G HA2 -0.260 3.704 3.960 0.007 0.000 0.134 48 G HA3 -0.260 3.701 3.960 0.002 0.000 0.134 48 G C -1.313 173.571 174.900 -0.027 0.000 1.052 48 G CA -0.514 44.586 45.100 -0.001 0.000 0.737 48 G HN 0.036 8.258 8.290 0.011 0.074 0.485 49 N N -1.636 117.034 118.700 -0.050 0.000 2.321 49 N HA 0.299 4.985 4.740 -0.089 0.000 0.290 49 N C 0.315 175.728 175.510 -0.161 0.000 1.212 49 N CA -1.672 51.315 53.050 -0.106 0.000 0.767 49 N CB 1.676 40.090 38.487 -0.122 0.000 1.494 49 N HN -0.876 7.482 8.380 -0.036 0.000 0.479 50 A N 0.416 123.102 122.820 -0.223 0.000 2.024 50 A HA -0.291 3.932 4.320 -0.161 0.000 0.220 50 A C 1.448 178.771 177.584 -0.434 0.000 1.164 50 A CA 2.659 54.541 52.037 -0.259 0.000 0.643 50 A CB -0.372 18.504 19.000 -0.208 0.000 0.806 50 A HN 0.613 8.643 8.150 -0.200 0.000 0.451 51 E N -3.556 116.238 120.200 -0.677 0.000 2.463 51 E HA -0.286 3.496 4.350 -0.946 0.000 0.201 51 E C 0.508 176.950 176.600 -0.263 0.000 1.045 51 E CA 1.759 57.732 56.400 -0.712 0.000 0.872 51 E CB -0.680 28.647 29.700 -0.621 0.000 0.797 51 E HN 0.498 8.453 8.360 -0.605 0.043 0.538 52 S N -4.575 111.032 115.700 -0.155 0.000 2.578 52 S HA 0.224 4.827 4.470 0.221 0.000 0.231 52 S C -0.678 173.972 174.600 0.084 0.000 0.994 52 S CA -0.780 57.467 58.200 0.077 0.000 0.956 52 S CB 0.963 64.248 63.200 0.141 0.000 0.870 52 S HN -0.232 7.869 8.310 -0.172 0.105 0.494 53 R N 2.684 123.085 120.500 -0.166 0.000 2.265 53 R HA 0.533 5.167 4.340 0.153 -0.202 0.319 53 R C -0.886 175.233 176.300 -0.303 0.000 1.006 53 R CA -0.238 55.821 56.100 -0.068 0.000 0.880 53 R CB 1.604 31.864 30.300 -0.066 0.000 1.077 53 R HN -0.662 7.291 8.270 -0.250 0.167 0.454 54 Y N 1.705 122.103 120.300 0.163 0.000 2.536 54 Y HA 0.168 4.776 4.550 0.097 0.000 0.347 54 Y C -0.892 175.035 175.900 0.045 0.000 1.000 54 Y CA -1.482 56.683 58.100 0.108 0.000 1.051 54 Y CB 2.920 41.435 38.460 0.091 0.000 1.259 54 Y HN 0.725 9.261 8.280 0.426 0.000 0.468 55 V N 1.707 121.709 119.914 0.147 0.000 2.686 55 V HA 0.053 4.315 4.120 0.030 -0.123 0.295 55 V C -0.563 175.556 176.094 0.042 0.000 1.055 55 V CA 0.794 63.129 62.300 0.057 0.000 1.050 55 V CB 0.233 32.075 31.823 0.031 0.000 0.984 55 V HN 0.803 9.087 8.190 0.157 0.000 0.482 56 L N 2.081 123.306 121.223 0.004 0.000 2.388 56 L HA 1.097 5.671 4.340 0.074 -0.189 0.264 56 L C -1.666 175.205 176.870 0.003 0.000 0.998 56 L CA -1.652 53.206 54.840 0.030 0.000 0.817 56 L CB 4.065 46.125 42.059 0.002 0.000 1.338 56 L HN 0.328 8.536 8.230 -0.037 0.000 0.414 57 T N 1.487 116.089 114.554 0.081 0.000 2.956 57 T HA 0.651 5.176 4.350 0.016 -0.165 0.312 57 T C -1.426 173.373 174.700 0.164 0.000 1.151 57 T CA -1.340 60.800 62.100 0.067 0.000 1.024 57 T CB 2.239 71.132 68.868 0.042 0.000 1.140 57 T HN -0.030 8.302 8.240 0.154 0.000 0.473 58 G N 3.112 112.005 108.800 0.155 0.000 2.561 58 G HA2 0.668 4.748 3.960 0.200 0.000 0.310 58 G HA3 0.668 4.999 3.960 0.348 -0.162 0.310 58 G C -2.921 172.084 174.900 0.174 0.000 1.292 58 G CA 0.626 45.861 45.100 0.224 0.000 0.811 58 G HN 0.428 8.777 8.290 0.098 0.000 0.482 59 R N -3.534 117.086 120.500 0.200 0.000 2.774 59 R HA 1.141 5.777 4.340 0.161 -0.200 0.272 59 R C -1.750 174.695 176.300 0.241 0.000 1.000 59 R CA -2.433 53.763 56.100 0.159 0.000 0.906 59 R CB 5.049 35.385 30.300 0.060 0.000 1.227 59 R HN 0.368 8.779 8.270 0.236 0.000 0.468 60 Y N -2.757 117.574 120.300 0.052 0.000 2.553 60 Y HA 0.650 5.372 4.550 0.075 -0.126 0.347 60 Y C -1.652 174.271 175.900 0.039 0.000 1.019 60 Y CA -2.519 55.613 58.100 0.053 0.000 1.032 60 Y CB 2.834 41.311 38.460 0.029 0.000 1.284 60 Y HN 0.284 8.499 8.280 -0.109 0.000 0.466 61 D N 2.248 122.684 120.400 0.059 0.000 2.454 61 D HA 0.154 4.709 4.640 -0.140 0.000 0.225 61 D C -0.966 175.370 176.300 0.061 0.000 1.081 61 D CA -1.486 52.499 54.000 -0.025 0.000 0.864 61 D CB 0.368 41.185 40.800 0.028 0.000 1.040 61 D HN 0.208 8.699 8.370 0.202 0.000 0.517 62 S N 4.251 119.939 115.700 -0.020 0.000 2.488 62 S HA -0.081 4.526 4.470 0.229 0.000 0.278 62 S C -0.606 174.034 174.600 0.066 0.000 1.259 62 S CA 0.771 59.032 58.200 0.101 0.000 1.061 62 S CB 0.128 63.360 63.200 0.053 0.000 0.910 62 S HN 0.150 8.337 8.310 -0.205 0.000 0.491 63 A N 7.030 129.905 122.820 0.091 0.000 2.359 63 A HA 0.303 4.650 4.320 0.045 0.000 0.303 63 A C -2.501 175.122 177.584 0.065 0.000 1.066 63 A CA -2.548 49.527 52.037 0.063 0.000 0.730 63 A CB 1.001 20.038 19.000 0.062 0.000 1.211 63 A HN -0.085 8.139 8.150 0.123 0.000 0.439 64 P HA -0.155 4.294 4.420 0.048 0.000 0.253 64 P C -1.514 175.813 177.300 0.045 0.000 1.159 64 P CA 0.355 63.482 63.100 0.045 0.000 0.779 64 P CB -0.213 31.507 31.700 0.033 0.000 0.745 65 A N 4.753 127.603 122.820 0.049 0.000 2.355 65 A HA 0.325 4.670 4.320 0.041 0.000 0.317 65 A C -0.258 177.350 177.584 0.039 0.000 1.094 65 A CA -0.591 51.473 52.037 0.046 0.000 0.764 65 A CB 2.605 21.639 19.000 0.056 0.000 1.230 65 A HN -0.060 8.122 8.150 0.053 0.000 0.448 66 T N -1.583 112.991 114.554 0.032 0.000 3.145 66 T HA 0.092 4.459 4.350 0.029 0.000 0.281 66 T C -0.219 174.496 174.700 0.025 0.000 1.003 66 T CA 0.331 62.448 62.100 0.027 0.000 0.901 66 T CB 0.269 69.151 68.868 0.023 0.000 1.112 66 T HN -0.071 8.187 8.240 0.031 0.000 0.535 67 D N 0.268 120.684 120.400 0.026 0.000 2.760 67 D HA -0.014 4.638 4.640 0.020 0.000 0.314 67 D C 0.630 176.943 176.300 0.023 0.000 1.464 67 D CA -0.555 53.458 54.000 0.022 0.000 0.797 67 D CB 0.434 41.246 40.800 0.020 0.000 1.149 67 D HN -0.319 8.012 8.370 0.031 0.057 0.455 68 G N 1.028 109.843 108.800 0.026 0.000 2.249 68 G HA2 -0.237 3.738 3.960 0.025 0.000 0.273 68 G HA3 -0.237 3.733 3.960 0.017 0.000 0.273 68 G C -0.084 174.830 174.900 0.023 0.000 1.036 68 G CA 0.242 45.356 45.100 0.023 0.000 0.824 68 G HN 0.160 8.467 8.290 0.029 0.000 0.504 69 S N 0.662 116.381 115.700 0.033 0.000 2.645 69 S HA -0.058 4.428 4.470 0.027 0.000 0.266 69 S C 0.181 174.808 174.600 0.045 0.000 1.258 69 S CA 0.520 58.741 58.200 0.036 0.000 0.990 69 S CB 1.021 64.247 63.200 0.043 0.000 0.967 69 S HN -0.353 7.979 8.310 0.037 0.000 0.556 70 G N -0.391 108.437 108.800 0.047 0.000 2.528 70 G HA2 0.282 4.357 3.960 0.041 0.000 0.289 70 G HA3 0.282 4.444 3.960 0.052 -0.172 0.289 70 G C -1.443 173.528 174.900 0.118 0.000 1.192 70 G CA -0.600 44.538 45.100 0.063 0.000 0.921 70 G HN 0.038 8.353 8.290 0.042 0.000 0.512 71 T N 4.096 118.762 114.554 0.186 0.000 2.743 71 T HA 0.143 4.600 4.350 0.178 0.000 0.292 71 T C -0.730 174.089 174.700 0.198 0.000 0.972 71 T CA 0.446 62.676 62.100 0.218 0.000 0.967 71 T CB 1.252 70.300 68.868 0.301 0.000 0.926 71 T HN 0.249 8.507 8.240 0.214 0.110 0.459 72 A N 8.663 131.579 122.820 0.160 0.000 2.440 72 A HA 0.520 5.100 4.320 0.135 -0.179 0.251 72 A C -1.382 176.311 177.584 0.183 0.000 1.089 72 A CA -0.476 51.646 52.037 0.143 0.000 0.779 72 A CB 0.808 19.869 19.000 0.101 0.000 1.022 72 A HN 0.731 8.967 8.150 0.142 0.000 0.492 73 L N -3.933 117.401 121.223 0.185 0.000 2.765 73 L HA 1.032 5.625 4.340 0.229 -0.115 0.263 73 L C -1.522 175.475 176.870 0.212 0.000 1.068 73 L CA -1.376 53.605 54.840 0.234 0.000 0.903 73 L CB 3.819 46.051 42.059 0.289 0.000 1.512 73 L HN 0.517 8.843 8.230 0.161 0.000 0.404 74 G N -3.906 105.055 108.800 0.268 0.000 2.667 74 G HA2 0.735 4.897 3.960 0.075 0.000 0.294 74 G HA3 0.735 4.762 3.960 0.111 0.000 0.294 74 G C -3.422 171.698 174.900 0.366 0.000 1.467 74 G CA 0.772 45.988 45.100 0.194 0.000 0.852 74 G HN -0.022 8.457 8.290 0.315 0.000 0.521 75 W N -2.676 118.737 121.300 0.188 0.000 3.074 75 W HA 0.754 5.597 4.660 0.114 -0.114 0.332 75 W C -3.081 173.582 176.519 0.239 0.000 1.253 75 W CA -1.807 55.637 57.345 0.164 0.000 1.180 75 W CB 2.279 31.821 29.460 0.136 0.000 1.445 75 W HN 0.562 8.653 8.180 -0.147 0.000 0.573 76 T N 1.473 116.239 114.554 0.355 0.000 2.893 76 T HA 0.869 5.516 4.350 0.168 -0.196 0.291 76 T C -1.477 173.342 174.700 0.198 0.000 1.028 76 T CA -0.487 61.735 62.100 0.204 0.000 0.995 76 T CB 3.074 71.987 68.868 0.075 0.000 1.051 76 T HN 0.668 9.139 8.240 0.384 0.000 0.470 77 V N 4.483 124.408 119.914 0.019 0.000 2.569 77 V HA 0.387 4.564 4.120 -0.163 -0.155 0.301 77 V C -2.279 173.447 176.094 -0.614 0.000 1.044 77 V CA -1.283 60.835 62.300 -0.304 0.000 0.874 77 V CB 3.650 35.102 31.823 -0.619 0.000 1.002 77 V HN 0.621 8.798 8.190 -0.021 0.000 0.424 78 A N 5.482 128.053 122.820 -0.414 0.000 2.274 78 A HA 0.525 4.780 4.320 -0.298 -0.114 0.309 78 A C -0.099 177.297 177.584 -0.312 0.000 1.226 78 A CA -1.671 50.195 52.037 -0.284 0.000 0.853 78 A CB 1.510 20.460 19.000 -0.082 0.000 1.146 78 A HN 0.688 8.686 8.150 -0.252 0.000 0.518 79 W N 5.943 127.219 121.300 -0.041 0.000 1.395 79 W HA -0.004 4.392 4.660 -0.440 0.000 0.451 79 W C -1.721 174.901 176.519 0.171 0.000 0.619 79 W CA -0.699 56.571 57.345 -0.126 0.000 2.212 79 W CB -0.726 28.609 29.460 -0.208 0.000 1.537 79 W HN 0.752 8.897 8.180 -0.059 0.000 0.275 80 K N 1.022 121.700 120.400 0.464 0.000 2.513 80 K HA 0.791 5.577 4.320 0.389 -0.233 0.251 80 K C -1.862 174.944 176.600 0.344 0.000 0.939 80 K CA -1.180 55.328 56.287 0.369 0.000 0.793 80 K CB 3.278 35.883 32.500 0.176 0.000 1.241 80 K HN -0.347 8.077 8.250 0.417 0.077 0.431 81 N N 4.203 123.041 118.700 0.230 0.000 3.439 81 N HA 0.231 5.014 4.740 0.070 0.000 0.313 81 N C -0.026 175.542 175.510 0.097 0.000 1.598 81 N CA -0.953 52.144 53.050 0.079 0.000 0.830 81 N CB 0.823 39.206 38.487 -0.174 0.000 1.849 81 N HN 0.798 9.329 8.380 0.253 0.000 0.598 82 N N -1.340 117.420 118.700 0.100 0.000 2.521 82 N HA 0.068 4.769 4.740 -0.064 0.000 0.188 82 N C -0.175 175.177 175.510 -0.263 0.000 1.146 82 N CA 2.022 55.031 53.050 -0.069 0.000 0.893 82 N CB -0.328 38.061 38.487 -0.163 0.000 0.975 82 N HN 0.280 8.745 8.380 0.143 0.000 0.451 83 Y N -2.964 117.342 120.300 0.010 0.000 2.426 83 Y HA 0.106 4.674 4.550 0.030 0.000 0.249 83 Y C -0.657 175.287 175.900 0.074 0.000 1.103 83 Y CA 0.687 58.806 58.100 0.031 0.000 1.256 83 Y CB 1.957 40.426 38.460 0.015 0.000 1.208 83 Y HN -0.124 8.648 8.280 0.351 -0.281 0.519 84 R N -0.566 120.091 120.500 0.261 0.000 2.680 84 R HA 0.239 4.706 4.340 0.212 0.000 0.269 84 R C -2.857 173.606 176.300 0.273 0.000 1.026 84 R CA -0.498 55.760 56.100 0.264 0.000 0.889 84 R CB 3.879 34.380 30.300 0.336 0.000 1.241 84 R HN 0.032 8.648 8.270 0.248 -0.197 0.463 85 N N 3.147 121.999 118.700 0.253 0.000 2.640 85 N HA 0.348 5.358 4.740 0.249 -0.120 0.262 85 N C -0.906 174.818 175.510 0.357 0.000 1.174 85 N CA 0.277 53.474 53.050 0.244 0.000 0.791 85 N CB 0.960 39.534 38.487 0.145 0.000 1.279 85 N HN 0.350 8.871 8.380 0.235 0.000 0.535 86 A N 4.397 127.416 122.820 0.330 0.000 2.238 86 A HA 0.029 4.483 4.320 0.223 0.000 0.208 86 A C 0.190 177.985 177.584 0.352 0.000 1.177 86 A CA 0.359 52.564 52.037 0.280 0.000 0.804 86 A CB -0.022 19.068 19.000 0.151 0.000 0.823 86 A HN 1.125 9.372 8.150 0.337 0.105 0.482 87 H N -1.859 117.270 119.070 0.099 0.000 2.626 87 H HA -0.395 4.204 4.556 0.071 0.000 0.317 87 H C -1.903 173.468 175.328 0.072 0.000 1.140 87 H CA 1.029 57.119 56.048 0.071 0.000 1.134 87 H CB -3.135 26.652 29.762 0.042 0.000 1.486 87 H HN -0.193 8.464 8.280 0.299 -0.199 0.417 88 S N -5.721 110.107 115.700 0.213 0.000 2.611 88 S HA 0.787 5.448 4.470 0.130 -0.113 0.268 88 S C -2.503 172.242 174.600 0.242 0.000 1.156 88 S CA -0.722 57.597 58.200 0.199 0.000 0.817 88 S CB 4.058 67.363 63.200 0.175 0.000 1.122 88 S HN -0.429 8.018 8.310 0.228 0.000 0.466 89 A N -1.766 121.156 122.820 0.170 0.000 2.549 89 A HA 0.762 5.099 4.320 -0.199 -0.136 0.297 89 A C -2.409 175.172 177.584 -0.005 0.000 1.061 89 A CA -0.213 51.817 52.037 -0.011 0.000 0.690 89 A CB 3.907 22.874 19.000 -0.055 0.000 1.287 89 A HN 0.666 8.896 8.150 0.134 0.000 0.402 90 T N 3.966 118.427 114.554 -0.156 0.000 2.841 90 T HA 0.978 5.394 4.350 -0.226 -0.201 0.283 90 T C -0.648 173.819 174.700 -0.389 0.000 1.000 90 T CA -1.260 60.650 62.100 -0.316 0.000 0.977 90 T CB 2.581 71.103 68.868 -0.577 0.000 0.979 90 T HN 0.846 8.867 8.240 -0.366 0.000 0.446 91 T N 1.743 116.068 114.554 -0.382 0.000 2.841 91 T HA 0.838 5.341 4.350 -0.077 -0.199 0.283 91 T C -1.684 172.821 174.700 -0.325 0.000 1.000 91 T CA -1.823 60.150 62.100 -0.212 0.000 0.977 91 T CB 2.475 71.284 68.868 -0.099 0.000 0.979 91 T HN 0.697 8.730 8.240 -0.345 0.000 0.446 92 W N 3.286 124.281 121.300 -0.509 0.000 2.587 92 W HA 0.508 5.206 4.660 -0.210 -0.164 0.324 92 W C -1.402 174.827 176.519 -0.483 0.000 1.040 92 W CA -1.572 55.430 57.345 -0.571 0.000 1.222 92 W CB 3.727 32.408 29.460 -1.298 0.000 1.381 92 W HN 0.873 8.955 8.180 -0.164 0.000 0.483 93 S N 1.896 117.567 115.700 -0.048 0.000 2.561 93 S HA 0.765 5.367 4.470 -0.008 -0.136 0.303 93 S C -1.005 173.619 174.600 0.041 0.000 1.110 93 S CA -1.589 56.606 58.200 -0.009 0.000 1.034 93 S CB 1.614 64.810 63.200 -0.006 0.000 1.010 93 S HN 0.578 8.891 8.310 0.006 0.000 0.482 94 G N 4.309 113.152 108.800 0.071 0.000 2.435 94 G HA2 0.554 4.562 3.960 0.080 0.000 0.296 94 G HA3 0.554 4.791 3.960 0.124 -0.203 0.296 94 G C -3.522 171.449 174.900 0.119 0.000 1.240 94 G CA 0.850 46.009 45.100 0.100 0.000 0.872 94 G HN 0.451 8.790 8.290 0.081 0.000 0.480 95 Q N -3.043 116.830 119.800 0.122 0.000 2.379 95 Q HA 0.871 5.499 4.340 0.161 -0.192 0.278 95 Q C -2.421 173.662 176.000 0.139 0.000 1.068 95 Q CA -2.206 53.677 55.803 0.134 0.000 0.816 95 Q CB 4.477 33.274 28.738 0.098 0.000 1.387 95 Q HN 0.063 8.403 8.270 0.117 0.000 0.413 96 Y N 3.431 123.745 120.300 0.024 0.000 2.320 96 Y HA 0.577 5.253 4.550 -0.063 -0.164 0.334 96 Y C -2.261 173.662 175.900 0.037 0.000 1.055 96 Y CA -1.374 56.717 58.100 -0.016 0.000 1.143 96 Y CB 2.164 40.598 38.460 -0.044 0.000 1.193 96 Y HN 0.628 8.966 8.280 0.276 0.107 0.477 97 V N 7.986 127.506 119.914 -0.656 0.000 2.483 97 V HA 0.311 4.207 4.120 -0.372 0.000 0.297 97 V C -0.941 174.681 176.094 -0.787 0.000 1.027 97 V CA -1.346 60.654 62.300 -0.500 0.000 0.855 97 V CB 3.424 35.132 31.823 -0.191 0.000 0.995 97 V HN 0.503 8.346 8.190 -0.578 0.000 0.424 98 G N 3.875 112.299 108.800 -0.626 0.000 2.583 98 G HA2 0.461 4.262 3.960 -0.265 0.000 0.280 98 G HA3 0.461 4.382 3.960 -0.064 0.000 0.280 98 G C -0.814 174.049 174.900 -0.063 0.000 1.376 98 G CA -1.557 43.380 45.100 -0.272 0.000 1.043 98 G HN 0.160 8.201 8.290 -0.415 0.000 0.538 99 G N -2.347 106.471 108.800 0.030 0.000 2.409 99 G HA2 -0.267 3.715 3.960 0.037 0.000 0.421 99 G HA3 -0.267 3.700 3.960 0.012 0.000 0.421 99 G C 0.007 174.930 174.900 0.038 0.000 1.259 99 G CA -0.826 44.292 45.100 0.029 0.000 1.011 99 G HN -0.200 8.139 8.290 0.082 0.000 0.497 100 A N 0.358 123.196 122.820 0.029 0.000 1.884 100 A HA -0.171 4.165 4.320 0.027 0.000 0.219 100 A C 0.606 178.212 177.584 0.037 0.000 1.197 100 A CA 2.057 54.111 52.037 0.028 0.000 0.637 100 A CB 0.010 19.023 19.000 0.022 0.000 0.827 100 A HN 0.235 8.399 8.150 0.024 0.000 0.450 101 E N -1.080 119.144 120.200 0.040 0.000 2.751 101 E HA 0.142 4.533 4.350 0.068 0.000 0.219 101 E C -2.154 174.491 176.600 0.074 0.000 1.060 101 E CA -1.616 54.820 56.400 0.059 0.000 0.893 101 E CB -1.221 28.509 29.700 0.050 0.000 1.300 101 E HN 0.167 8.546 8.360 0.031 0.000 0.433 102 A N 3.868 126.753 122.820 0.108 0.000 2.425 102 A HA 0.309 4.773 4.320 -0.001 -0.145 0.249 102 A C -0.656 177.101 177.584 0.288 0.000 1.084 102 A CA 0.120 52.240 52.037 0.139 0.000 0.781 102 A CB 1.156 20.312 19.000 0.262 0.000 1.019 102 A HN 0.190 8.402 8.150 0.103 0.000 0.490 103 R N -1.222 119.388 120.500 0.183 0.000 2.734 103 R HA 0.751 5.537 4.340 0.526 -0.130 0.271 103 R C -2.569 173.760 176.300 0.047 0.000 1.021 103 R CA -1.993 54.257 56.100 0.250 0.000 0.893 103 R CB 3.003 33.409 30.300 0.177 0.000 1.244 103 R HN 0.587 8.839 8.270 -0.031 0.000 0.464 104 I N 0.249 120.845 120.570 0.043 0.000 2.439 104 I HA 0.574 4.968 4.170 0.018 -0.214 0.285 104 I C -1.789 174.439 176.117 0.184 0.000 1.021 104 I CA -1.179 60.127 61.300 0.009 0.000 1.091 104 I CB 2.507 40.358 38.000 -0.249 0.000 1.242 104 I HN 0.376 8.689 8.210 0.172 0.000 0.439 105 N N 9.416 128.205 118.700 0.149 0.000 2.419 105 N HA 0.524 5.374 4.740 0.183 0.000 0.277 105 N C -0.962 174.660 175.510 0.187 0.000 1.006 105 N CA -0.001 53.144 53.050 0.159 0.000 0.923 105 N CB 2.530 41.073 38.487 0.092 0.000 1.140 105 N HN 0.262 8.706 8.380 0.107 0.000 0.488 106 T N -0.544 114.157 114.554 0.245 0.000 2.865 106 T HA 0.731 5.336 4.350 0.167 -0.155 0.294 106 T C -1.449 173.381 174.700 0.216 0.000 1.119 106 T CA -2.181 60.069 62.100 0.250 0.000 1.007 106 T CB 3.400 72.514 68.868 0.411 0.000 1.225 106 T HN 0.635 9.033 8.240 0.263 0.000 0.515 107 Q N 0.085 119.961 119.800 0.127 0.000 2.375 107 Q HA 0.746 5.189 4.340 -0.070 -0.145 0.271 107 Q C -1.638 174.341 176.000 -0.036 0.000 1.074 107 Q CA -0.921 54.867 55.803 -0.024 0.000 0.808 107 Q CB 4.794 33.497 28.738 -0.057 0.000 1.327 107 Q HN 0.327 8.665 8.270 0.114 0.000 0.441 108 W N -1.051 120.149 121.300 -0.167 0.000 2.962 108 W HA 0.990 5.564 4.660 -0.403 -0.156 0.341 108 W C -2.995 173.337 176.519 -0.312 0.000 1.155 108 W CA -2.934 54.169 57.345 -0.402 0.000 1.165 108 W CB 3.486 32.433 29.460 -0.855 0.000 1.435 108 W HN 1.142 8.784 8.180 -0.705 0.115 0.546 109 L N 0.113 121.369 121.223 0.055 0.000 2.381 109 L HA 0.810 5.371 4.340 0.023 -0.206 0.274 109 L C -1.883 175.031 176.870 0.072 0.000 0.988 109 L CA -1.290 53.574 54.840 0.040 0.000 0.824 109 L CB 2.876 44.908 42.059 -0.045 0.000 1.263 109 L HN 0.578 8.768 8.230 -0.067 0.000 0.410 110 L N 5.658 126.973 121.223 0.154 0.000 2.319 110 L HA 0.793 5.296 4.340 -0.016 -0.173 0.281 110 L C -1.926 174.963 176.870 0.030 0.000 1.005 110 L CA -1.629 53.242 54.840 0.051 0.000 0.828 110 L CB 3.081 45.157 42.059 0.029 0.000 1.227 110 L HN 0.874 9.229 8.230 0.207 0.000 0.415 111 T N 10.290 124.853 114.554 0.015 0.000 2.829 111 T HA 0.728 5.295 4.350 -0.011 -0.224 0.280 111 T C -0.668 174.044 174.700 0.020 0.000 0.999 111 T CA -0.915 61.187 62.100 0.003 0.000 0.983 111 T CB 2.235 71.100 68.868 -0.004 0.000 0.968 111 T HN 0.858 9.108 8.240 0.016 0.000 0.446 112 S N 5.140 120.841 115.700 0.002 0.000 2.578 112 S HA 0.434 5.067 4.470 0.055 -0.130 0.301 112 S C -0.242 174.370 174.600 0.020 0.000 1.091 112 S CA -0.650 57.562 58.200 0.020 0.000 1.032 112 S CB 2.796 65.988 63.200 -0.013 0.000 1.064 112 S HN 0.219 8.516 8.310 -0.022 0.000 0.508 113 G N 3.588 112.421 108.800 0.055 0.000 2.364 113 G HA2 -0.024 3.955 3.960 0.033 0.000 0.267 113 G HA3 -0.024 3.983 3.960 0.078 0.000 0.267 113 G C -0.514 174.403 174.900 0.029 0.000 1.233 113 G CA 0.075 45.206 45.100 0.051 0.000 0.885 113 G HN 0.016 8.362 8.290 0.093 0.000 0.490 114 T N 1.302 115.863 114.554 0.011 0.000 2.831 114 T HA 0.183 4.530 4.350 -0.005 0.000 0.287 114 T C -0.730 173.977 174.700 0.012 0.000 1.070 114 T CA -2.316 59.781 62.100 -0.003 0.000 1.010 114 T CB 2.221 71.068 68.868 -0.035 0.000 1.264 114 T HN -0.259 7.988 8.240 0.012 0.000 0.532 115 T N -3.187 111.375 114.554 0.013 0.000 2.847 115 T HA 0.116 4.482 4.350 0.027 0.000 0.279 115 T C 0.999 175.720 174.700 0.034 0.000 0.984 115 T CA -1.514 60.601 62.100 0.026 0.000 0.988 115 T CB 1.259 70.143 68.868 0.027 0.000 1.040 115 T HN -0.184 8.059 8.240 0.005 0.000 0.528 116 E N 0.525 120.749 120.200 0.041 0.000 2.204 116 E HA -0.315 4.065 4.350 0.050 0.000 0.195 116 E C 2.326 178.976 176.600 0.083 0.000 0.990 116 E CA 3.065 59.497 56.400 0.053 0.000 0.821 116 E CB -0.638 29.088 29.700 0.044 0.000 0.750 116 E HN 0.533 8.914 8.360 0.036 0.000 0.477 117 A N -0.908 121.964 122.820 0.087 0.000 2.015 117 A HA -0.097 4.302 4.320 0.131 0.000 0.219 117 A C 0.549 178.271 177.584 0.229 0.000 1.163 117 A CA 2.366 54.483 52.037 0.133 0.000 0.646 117 A CB -0.394 18.668 19.000 0.103 0.000 0.806 117 A HN 0.134 8.297 8.150 0.066 0.026 0.448 118 N N -3.517 115.264 118.700 0.135 0.000 2.230 118 N HA 0.139 4.951 4.740 0.121 0.000 0.202 118 N C 0.693 176.153 175.510 -0.084 0.000 1.119 118 N CA -0.190 52.884 53.050 0.040 0.000 0.851 118 N CB 0.518 38.984 38.487 -0.034 0.000 0.990 118 N HN -0.638 7.763 8.380 0.083 0.029 0.497 119 A N 1.576 124.420 122.820 0.039 0.000 1.908 119 A HA -0.171 4.126 4.320 -0.038 0.000 0.218 119 A C 1.733 179.302 177.584 -0.025 0.000 1.181 119 A CA 3.324 55.365 52.037 0.006 0.000 0.627 119 A CB -0.533 18.504 19.000 0.062 0.000 0.818 119 A HN -0.526 7.500 8.150 0.109 0.190 0.445 120 W N -4.321 116.978 121.300 -0.001 0.000 2.321 120 W HA -0.279 4.378 4.660 -0.005 0.000 0.285 120 W C -0.308 176.208 176.519 -0.005 0.000 1.213 120 W CA 1.130 58.473 57.345 -0.004 0.000 1.205 120 W CB -1.115 28.342 29.460 -0.005 0.000 1.134 120 W HN 0.095 8.485 8.180 0.358 0.005 0.549 121 K N -2.184 117.624 120.400 -0.988 0.000 2.726 121 K HA 0.382 4.282 4.320 -0.700 0.000 0.209 121 K C 0.294 176.617 176.600 -0.461 0.000 1.082 121 K CA -0.478 55.239 56.287 -0.949 0.000 1.081 121 K CB -0.081 31.471 32.500 -1.579 0.000 0.830 121 K HN -0.735 6.746 8.250 -1.036 0.147 0.470 122 S N -0.513 115.019 115.700 -0.280 0.000 2.548 122 S HA 0.007 4.375 4.470 -0.170 0.000 0.215 122 S C -0.778 173.759 174.600 -0.104 0.000 0.976 122 S CA 1.375 59.478 58.200 -0.161 0.000 0.908 122 S CB 0.909 64.049 63.200 -0.099 0.000 0.781 122 S HN -0.003 8.093 8.310 -0.244 0.068 0.519 123 T N 4.756 119.250 114.554 -0.101 0.000 2.812 123 T HA 0.704 5.282 4.350 -0.034 -0.249 0.282 123 T C -0.595 174.074 174.700 -0.053 0.000 0.990 123 T CA 0.127 62.194 62.100 -0.055 0.000 0.960 123 T CB 2.247 71.090 68.868 -0.041 0.000 0.948 123 T HN -0.730 7.390 8.240 -0.130 0.041 0.438 124 L N 6.444 127.663 121.223 -0.006 0.000 2.334 124 L HA 0.484 4.794 4.340 -0.049 0.000 0.275 124 L C -1.376 175.459 176.870 -0.058 0.000 1.036 124 L CA -0.734 54.110 54.840 0.006 0.000 0.807 124 L CB 2.352 44.491 42.059 0.133 0.000 1.231 124 L HN 0.736 8.981 8.230 0.026 0.000 0.438 125 V N 0.979 120.735 119.914 -0.263 0.000 2.823 125 V HA 0.978 4.947 4.120 -0.581 -0.197 0.312 125 V C -1.367 174.119 176.094 -1.013 0.000 1.072 125 V CA -2.548 59.424 62.300 -0.547 0.000 0.937 125 V CB 3.701 35.342 31.823 -0.304 0.000 1.013 125 V HN 0.048 8.111 8.190 -0.212 0.000 0.430 126 G N 4.731 112.537 108.800 -1.657 0.000 2.554 126 G HA2 0.261 3.729 3.960 -0.819 0.000 0.306 126 G HA3 0.261 3.005 3.960 -2.026 0.000 0.306 126 G C -3.391 170.744 174.900 -1.275 0.000 1.320 126 G CA 0.352 44.499 45.100 -1.588 0.000 0.800 126 G HN 0.216 7.569 8.290 -1.563 0.000 0.481 127 H N -4.006 114.703 119.070 -0.602 0.000 2.928 127 H HA 0.526 5.067 4.556 -0.178 -0.092 0.371 127 H C -1.942 173.511 175.328 0.208 0.000 1.186 127 H CA -1.793 54.160 56.048 -0.158 0.000 1.134 127 H CB 3.489 33.187 29.762 -0.107 0.000 1.824 127 H HN 0.085 7.771 8.280 -0.991 0.000 0.554 128 D N -0.923 119.705 120.400 0.381 0.000 2.859 128 D HA 0.285 5.001 4.640 0.127 0.000 0.223 128 D C -1.951 174.391 176.300 0.070 0.000 1.218 128 D CA 0.307 54.425 54.000 0.197 0.000 0.850 128 D CB 5.229 46.082 40.800 0.089 0.000 1.656 128 D HN 0.320 8.816 8.370 0.388 0.107 0.484 129 T N 4.160 118.660 114.554 -0.090 0.000 2.812 129 T HA 0.792 5.418 4.350 0.137 -0.194 0.282 129 T C -1.075 173.552 174.700 -0.122 0.000 0.990 129 T CA -0.316 61.791 62.100 0.012 0.000 0.960 129 T CB 1.845 70.758 68.868 0.074 0.000 0.948 129 T HN -0.114 8.273 8.240 -0.136 -0.228 0.438 130 F N 6.555 126.597 119.950 0.152 0.000 2.492 130 F HA 0.873 5.742 4.527 0.230 -0.204 0.327 130 F C -0.323 175.709 175.800 0.386 0.000 1.079 130 F CA -1.665 56.463 58.000 0.214 0.000 0.967 130 F CB 3.678 42.726 39.000 0.080 0.000 1.169 130 F HN 0.904 9.436 8.300 0.388 0.000 0.472 131 T N -3.385 111.564 114.554 0.660 0.000 2.887 131 T HA 0.593 5.376 4.350 0.722 0.000 0.292 131 T C 0.416 175.370 174.700 0.424 0.000 1.087 131 T CA -2.119 60.318 62.100 0.562 0.000 1.009 131 T CB 3.355 72.407 68.868 0.308 0.000 1.203 131 T HN 0.632 9.232 8.240 0.600 0.000 0.518 132 K N 0.793 121.245 120.400 0.086 0.000 2.400 132 K HA 0.182 4.441 4.320 -0.374 -0.164 0.194 132 K C -0.603 176.073 176.600 0.128 0.000 1.033 132 K CA 2.004 58.194 56.287 -0.162 0.000 1.021 132 K CB 0.574 32.864 32.500 -0.351 0.000 0.808 132 K HN 0.532 8.859 8.250 0.128 0.000 0.505 133 V N 0.000 120.004 119.914 0.149 0.000 2.409 133 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 133 V CA 0.000 62.324 62.300 0.039 0.000 1.235 133 V CB 0.000 31.836 31.823 0.021 0.000 1.184 133 V HN 0.000 8.223 8.190 0.161 0.064 0.556