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 1vwo_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 4.326 4.320 0.010 0.000 0.244 13 A C 0.000 177.516 177.584 -0.114 0.000 1.274 13 A CA 0.000 52.045 52.037 0.014 0.000 0.836 13 A CB 0.000 19.050 19.000 0.084 0.000 0.831 14 E N 0.367 120.455 120.200 -0.187 0.000 4.080 14 E HA -0.579 3.389 4.350 -0.636 0.000 0.216 14 E C 1.193 177.665 176.600 -0.214 0.000 1.293 14 E CA 3.124 59.377 56.400 -0.246 0.000 2.138 14 E CB -0.653 29.093 29.700 0.078 0.000 1.884 14 E HN 0.461 8.727 8.360 -0.158 0.000 0.262 15 A N 0.841 123.608 122.820 -0.088 0.000 1.859 15 A HA -0.366 3.915 4.320 -0.066 0.000 0.217 15 A C 1.303 178.843 177.584 -0.073 0.000 1.198 15 A CA 2.392 54.393 52.037 -0.060 0.000 0.629 15 A CB -0.591 18.403 19.000 -0.010 0.000 0.830 15 A HN -0.138 7.987 8.150 -0.033 0.006 0.446 16 G N -2.977 105.790 108.800 -0.054 0.000 2.475 16 G HA2 -0.245 3.775 3.960 0.100 0.000 0.220 16 G HA3 -0.245 3.793 3.960 0.131 0.000 0.220 16 G C 0.567 175.432 174.900 -0.059 0.000 1.125 16 G CA 1.226 46.339 45.100 0.021 0.000 0.755 16 G HN -0.110 8.103 8.290 -0.033 0.057 0.565 17 I N 0.022 120.388 120.570 -0.339 0.000 2.480 17 I HA -0.173 3.994 4.170 -0.005 0.000 0.251 17 I C 0.121 176.264 176.117 0.042 0.000 1.124 17 I CA 1.862 63.018 61.300 -0.240 0.000 1.444 17 I CB 0.389 38.030 38.000 -0.599 0.000 1.098 17 I HN -0.786 7.025 8.210 -0.398 0.160 0.428 18 T N 2.207 116.696 114.554 -0.108 0.000 2.908 18 T HA -0.245 4.247 4.350 -0.134 -0.223 0.301 18 T C 0.088 174.753 174.700 -0.059 0.000 1.019 18 T CA 3.330 65.370 62.100 -0.100 0.000 1.152 18 T CB -0.113 68.681 68.868 -0.123 0.000 0.966 18 T HN -0.528 7.603 8.240 -0.182 0.000 0.540 19 G N 6.664 115.413 108.800 -0.086 0.000 2.320 19 G HA2 -0.105 3.756 3.960 -0.166 0.000 0.274 19 G HA3 -0.105 3.707 3.960 -0.247 0.000 0.274 19 G C -3.177 171.598 174.900 -0.209 0.000 1.324 19 G CA -0.072 44.921 45.100 -0.178 0.000 0.957 19 G HN 0.196 8.423 8.290 -0.106 0.000 0.481 20 T N 2.189 116.528 114.554 -0.359 0.000 2.859 20 T HA 0.745 5.139 4.350 -0.225 -0.179 0.281 20 T C -0.750 173.566 174.700 -0.639 0.000 1.005 20 T CA -0.085 61.785 62.100 -0.382 0.000 1.025 20 T CB 1.940 70.605 68.868 -0.339 0.000 0.977 20 T HN 0.075 8.085 8.240 -0.383 0.000 0.458 21 W N 3.526 124.613 121.300 -0.354 0.000 2.936 21 W HA 0.461 5.227 4.660 -0.097 -0.165 0.338 21 W C -1.773 174.499 176.519 -0.411 0.000 1.121 21 W CA -1.214 55.994 57.345 -0.229 0.000 1.209 21 W CB 4.129 33.505 29.460 -0.139 0.000 1.420 21 W HN 0.555 8.676 8.180 -0.098 0.000 0.516 22 Y N -1.324 119.226 120.300 0.416 0.000 2.499 22 Y HA 0.843 5.732 4.550 0.237 -0.196 0.347 22 Y C -0.872 175.194 175.900 0.277 0.000 0.987 22 Y CA -1.965 56.300 58.100 0.276 0.000 1.044 22 Y CB 3.283 41.820 38.460 0.129 0.000 1.245 22 Y HN 1.047 9.649 8.280 0.536 0.000 0.461 23 N N 0.387 119.227 118.700 0.233 0.000 2.525 23 N HA 0.643 5.454 4.740 -0.191 -0.186 0.288 23 N C 1.935 177.443 175.510 -0.004 0.000 1.242 23 N CA -2.881 50.084 53.050 -0.141 0.000 0.905 23 N CB 2.089 40.221 38.487 -0.592 0.000 1.258 23 N HN 0.187 8.719 8.380 0.253 0.000 0.551 24 Q N -0.525 119.250 119.800 -0.042 0.000 2.515 24 Q HA -0.141 4.216 4.340 0.030 0.000 0.215 24 Q C -0.033 175.982 176.000 0.026 0.000 0.983 24 Q CA 2.119 57.929 55.803 0.012 0.000 0.905 24 Q CB -0.910 27.838 28.738 0.016 0.000 0.961 24 Q HN 0.398 8.600 8.270 -0.113 0.000 0.503 25 L N -2.638 118.603 121.223 0.030 0.000 2.590 25 L HA 0.208 4.570 4.340 0.037 0.000 0.227 25 L C 0.612 177.518 176.870 0.059 0.000 1.099 25 L CA -0.059 54.808 54.840 0.044 0.000 0.872 25 L CB 0.987 43.078 42.059 0.053 0.000 1.088 25 L HN -0.544 7.849 8.230 0.013 -0.155 0.479 26 G N -2.426 106.421 108.800 0.078 0.000 2.143 26 G HA2 -0.323 3.698 3.960 0.101 0.000 0.175 26 G HA3 -0.323 3.680 3.960 0.072 0.000 0.175 26 G C -0.971 174.000 174.900 0.118 0.000 1.004 26 G CA -0.281 44.875 45.100 0.093 0.000 0.671 26 G HN -0.431 8.059 8.290 0.080 -0.151 0.512 27 S N 0.831 116.608 115.700 0.128 0.000 2.654 27 S HA 0.415 5.151 4.470 0.075 -0.222 0.283 27 S C -1.169 173.454 174.600 0.037 0.000 1.180 27 S CA -0.242 58.005 58.200 0.078 0.000 1.021 27 S CB 2.192 65.475 63.200 0.139 0.000 1.018 27 S HN 0.116 8.905 8.310 0.127 -0.403 0.532 28 T N 3.379 117.853 114.554 -0.132 0.000 2.893 28 T HA 1.024 5.504 4.350 -0.149 -0.220 0.293 28 T C -1.844 172.670 174.700 -0.310 0.000 1.027 28 T CA -0.950 61.043 62.100 -0.180 0.000 0.988 28 T CB 3.008 71.814 68.868 -0.102 0.000 1.043 28 T HN 0.679 8.806 8.240 -0.187 0.000 0.461 29 F N 5.329 124.987 119.950 -0.486 0.000 2.578 29 F HA 0.920 5.361 4.527 -0.418 -0.164 0.311 29 F C -3.288 172.304 175.800 -0.346 0.000 1.094 29 F CA -2.905 54.803 58.000 -0.487 0.000 0.923 29 F CB 3.504 42.092 39.000 -0.686 0.000 1.230 29 F HN 0.635 8.881 8.300 -0.090 0.000 0.450 30 I N 3.338 123.671 120.570 -0.395 0.000 2.406 30 I HA 0.685 4.900 4.170 -0.258 -0.200 0.290 30 I C -2.111 173.647 176.117 -0.598 0.000 0.999 30 I CA -1.313 59.769 61.300 -0.363 0.000 1.124 30 I CB 2.318 40.171 38.000 -0.246 0.000 1.289 30 I HN 0.635 8.607 8.210 -0.397 0.000 0.441 31 V N 7.762 127.340 119.914 -0.560 0.000 3.007 31 V HA 0.684 4.604 4.120 -0.586 -0.152 0.311 31 V C -2.331 173.559 176.094 -0.341 0.000 1.120 31 V CA -2.743 59.190 62.300 -0.611 0.000 0.980 31 V CB 5.319 36.520 31.823 -1.036 0.000 1.033 31 V HN 0.803 8.785 8.190 -0.347 0.000 0.429 32 T N 9.038 123.416 114.554 -0.293 0.000 2.812 32 T HA 0.266 4.503 4.350 -0.187 0.000 0.282 32 T C -2.132 172.448 174.700 -0.200 0.000 0.990 32 T CA -0.693 61.287 62.100 -0.201 0.000 0.960 32 T CB 1.829 70.608 68.868 -0.148 0.000 0.948 32 T HN 0.646 8.697 8.240 -0.316 0.000 0.438 33 A N 7.856 130.544 122.820 -0.219 0.000 2.253 33 A HA 0.773 5.157 4.320 -0.211 -0.191 0.316 33 A C -0.633 176.934 177.584 -0.027 0.000 1.327 33 A CA -1.866 50.008 52.037 -0.271 0.000 0.917 33 A CB 1.120 19.708 19.000 -0.687 0.000 1.162 33 A HN 0.142 8.167 8.150 -0.209 0.000 0.535 34 G N 1.539 110.415 108.800 0.126 0.000 2.504 34 G HA2 0.227 4.218 3.960 0.051 0.000 0.288 34 G HA3 0.227 4.234 3.960 0.078 0.000 0.288 34 G C -0.051 174.958 174.900 0.182 0.000 1.182 34 G CA -1.338 43.828 45.100 0.111 0.000 0.894 34 G HN 0.343 8.625 8.290 0.171 0.111 0.521 35 A N 1.414 124.291 122.820 0.095 0.000 1.958 35 A HA -0.297 4.288 4.320 0.104 -0.203 0.221 35 A C -0.013 177.581 177.584 0.017 0.000 1.178 35 A CA 2.454 54.533 52.037 0.071 0.000 0.642 35 A CB -0.308 18.711 19.000 0.032 0.000 0.816 35 A HN 0.506 8.691 8.150 0.059 0.000 0.453 36 D N -4.531 115.865 120.400 -0.006 0.000 2.894 36 D HA -0.040 4.542 4.640 -0.097 0.000 0.248 36 D C -0.016 176.196 176.300 -0.147 0.000 1.291 36 D CA -0.210 53.746 54.000 -0.073 0.000 0.840 36 D CB -0.910 39.866 40.800 -0.040 0.000 1.044 36 D HN -0.271 8.094 8.370 0.020 0.017 0.484 37 G N -0.928 107.685 108.800 -0.312 0.000 2.176 37 G HA2 -0.441 2.854 3.960 -1.415 0.000 0.253 37 G HA3 -0.441 3.301 3.960 -0.364 0.000 0.253 37 G C -1.824 173.059 174.900 -0.029 0.000 0.979 37 G CA 0.475 45.270 45.100 -0.508 0.000 0.641 37 G HN -0.481 7.556 8.290 -0.302 0.072 0.530 38 A N -0.225 122.666 122.820 0.120 0.000 2.322 38 A HA 0.252 4.640 4.320 0.113 0.000 0.269 38 A C -1.323 176.382 177.584 0.202 0.000 1.094 38 A CA -0.993 51.130 52.037 0.145 0.000 0.807 38 A CB 1.782 20.823 19.000 0.067 0.000 1.047 38 A HN -0.369 7.774 8.150 0.085 0.058 0.487 39 L N 0.641 121.926 121.223 0.103 0.000 2.406 39 L HA 0.857 5.358 4.340 -0.087 -0.214 0.272 39 L C -0.557 176.264 176.870 -0.081 0.000 0.980 39 L CA -1.115 53.711 54.840 -0.023 0.000 0.831 39 L CB 3.239 45.288 42.059 -0.016 0.000 1.253 39 L HN -0.030 8.255 8.230 0.091 0.000 0.406 40 T N 3.620 118.078 114.554 -0.160 0.000 2.912 40 T HA 0.720 5.137 4.350 -0.134 -0.147 0.299 40 T C -1.418 173.125 174.700 -0.262 0.000 1.052 40 T CA -1.821 60.182 62.100 -0.161 0.000 0.996 40 T CB 2.430 71.240 68.868 -0.097 0.000 1.070 40 T HN 0.433 8.557 8.240 -0.193 0.000 0.465 41 G N 4.220 112.858 108.800 -0.269 0.000 2.356 41 G HA2 0.455 4.260 3.960 -0.258 0.000 0.281 41 G HA3 0.455 4.318 3.960 -0.495 -0.199 0.281 41 G C -2.870 171.883 174.900 -0.244 0.000 1.246 41 G CA 0.891 45.797 45.100 -0.325 0.000 0.889 41 G HN -0.046 8.121 8.290 -0.205 0.000 0.486 42 T N -2.109 112.293 114.554 -0.253 0.000 2.903 42 T HA 0.897 5.396 4.350 -0.044 -0.175 0.299 42 T C -2.512 172.159 174.700 -0.049 0.000 1.093 42 T CA -1.960 60.079 62.100 -0.101 0.000 1.002 42 T CB 3.644 72.469 68.868 -0.072 0.000 1.127 42 T HN 0.150 8.183 8.240 -0.345 0.000 0.488 43 Y N 2.802 123.098 120.300 -0.007 0.000 2.376 43 Y HA 0.468 5.220 4.550 0.092 -0.147 0.340 43 Y C -2.500 173.537 175.900 0.228 0.000 0.965 43 Y CA -1.788 56.382 58.100 0.116 0.000 1.078 43 Y CB 3.613 42.167 38.460 0.157 0.000 1.193 43 Y HN 0.797 9.221 8.280 0.240 0.000 0.452 44 E N 5.822 126.080 120.200 0.098 0.000 2.234 44 E HA 0.856 5.645 4.350 0.355 -0.226 0.266 44 E C 0.167 176.881 176.600 0.189 0.000 0.877 44 E CA -2.523 53.995 56.400 0.197 0.000 0.758 44 E CB 3.053 32.790 29.700 0.062 0.000 1.170 44 E HN 0.975 9.092 8.360 -0.228 0.106 0.415 45 S N 3.798 119.701 115.700 0.337 0.000 2.362 45 S HA -0.071 4.584 4.470 0.309 0.000 0.221 45 S C -0.293 174.396 174.600 0.149 0.000 1.032 45 S CA 3.298 61.662 58.200 0.273 0.000 0.973 45 S CB 0.911 64.269 63.200 0.264 0.000 0.849 45 S HN 0.206 8.768 8.310 0.420 0.000 0.465 46 A N -3.900 118.991 122.820 0.119 0.000 2.428 46 A HA 0.091 4.455 4.320 0.073 0.000 0.304 46 A C -1.222 176.393 177.584 0.052 0.000 1.085 46 A CA 0.028 52.110 52.037 0.075 0.000 0.605 46 A CB 1.035 20.072 19.000 0.062 0.000 1.393 46 A HN -0.528 7.702 8.150 0.134 0.000 0.541 47 V N -3.953 115.983 119.914 0.037 0.000 0.550 47 V HA -0.434 3.697 4.120 0.018 0.000 0.092 47 V C -0.114 175.988 176.094 0.014 0.000 2.065 47 V CA 2.444 64.757 62.300 0.020 0.000 3.496 47 V CB -0.467 31.364 31.823 0.012 0.000 0.788 47 V HN 0.556 8.769 8.190 0.038 0.000 0.820 48 G N 1.254 110.060 108.800 0.010 0.000 2.468 48 G HA2 -0.259 3.706 3.960 0.008 0.000 0.143 48 G HA3 -0.259 3.704 3.960 0.006 0.000 0.143 48 G C -1.347 173.541 174.900 -0.020 0.000 1.065 48 G CA -0.519 44.582 45.100 0.002 0.000 0.776 48 G HN 0.118 8.350 8.290 0.013 0.065 0.486 49 N N -1.381 117.294 118.700 -0.041 0.000 2.265 49 N HA 0.307 5.005 4.740 -0.070 0.000 0.300 49 N C 0.335 175.757 175.510 -0.148 0.000 1.148 49 N CA -1.675 51.323 53.050 -0.086 0.000 0.772 49 N CB 1.673 40.105 38.487 -0.092 0.000 1.434 49 N HN -0.871 7.491 8.380 -0.030 0.000 0.481 50 A N 1.093 123.791 122.820 -0.202 0.000 1.940 50 A HA -0.321 3.894 4.320 -0.175 0.000 0.219 50 A C 1.483 178.774 177.584 -0.488 0.000 1.176 50 A CA 2.811 54.686 52.037 -0.270 0.000 0.631 50 A CB -0.359 18.509 19.000 -0.219 0.000 0.814 50 A HN 0.609 8.660 8.150 -0.164 0.000 0.446 51 E N -3.513 116.236 120.200 -0.752 0.000 2.393 51 E HA -0.321 3.201 4.350 -1.379 0.000 0.201 51 E C 0.684 177.085 176.600 -0.332 0.000 1.025 51 E CA 1.890 57.774 56.400 -0.861 0.000 0.856 51 E CB -0.746 28.592 29.700 -0.603 0.000 0.771 51 E HN 0.531 8.483 8.360 -0.640 0.023 0.526 52 S N -4.754 110.837 115.700 -0.180 0.000 2.593 52 S HA 0.222 4.836 4.470 0.239 0.000 0.236 52 S C -0.642 174.023 174.600 0.108 0.000 0.991 52 S CA -0.791 57.455 58.200 0.078 0.000 0.963 52 S CB 0.723 64.000 63.200 0.127 0.000 0.865 52 S HN -0.353 7.674 8.310 -0.196 0.165 0.488 53 R N 2.482 122.884 120.500 -0.164 0.000 2.346 53 R HA 0.587 5.237 4.340 0.154 -0.217 0.311 53 R C -0.957 175.140 176.300 -0.339 0.000 0.983 53 R CA -0.409 55.648 56.100 -0.071 0.000 0.880 53 R CB 1.975 32.225 30.300 -0.084 0.000 1.100 53 R HN -0.373 7.567 8.270 -0.281 0.162 0.453 54 Y N 1.393 121.761 120.300 0.113 0.000 2.512 54 Y HA 0.174 4.749 4.550 0.043 0.000 0.348 54 Y C -0.912 174.984 175.900 -0.007 0.000 0.990 54 Y CA -1.282 56.846 58.100 0.047 0.000 1.033 54 Y CB 3.174 41.632 38.460 -0.003 0.000 1.259 54 Y HN 0.732 9.231 8.280 0.365 0.000 0.461 55 V N 1.830 121.797 119.914 0.088 0.000 2.686 55 V HA 0.016 4.259 4.120 -0.009 -0.128 0.295 55 V C -0.662 175.431 176.094 -0.000 0.000 1.055 55 V CA 1.409 63.717 62.300 0.014 0.000 1.050 55 V CB 0.398 32.219 31.823 -0.004 0.000 0.984 55 V HN 0.798 9.043 8.190 0.092 0.000 0.482 56 L N 1.729 122.930 121.223 -0.036 0.000 2.371 56 L HA 1.115 5.665 4.340 0.037 -0.188 0.262 56 L C -1.543 175.308 176.870 -0.033 0.000 1.006 56 L CA -1.671 53.160 54.840 -0.014 0.000 0.818 56 L CB 4.434 46.452 42.059 -0.069 0.000 1.354 56 L HN 0.445 8.631 8.230 -0.074 0.000 0.415 57 T N 1.224 115.809 114.554 0.052 0.000 2.923 57 T HA 0.742 5.281 4.350 -0.010 -0.194 0.311 57 T C -1.483 173.305 174.700 0.148 0.000 1.183 57 T CA -1.277 60.851 62.100 0.046 0.000 1.020 57 T CB 2.253 71.139 68.868 0.029 0.000 1.165 57 T HN -0.100 8.220 8.240 0.134 0.000 0.482 58 G N 2.653 111.539 108.800 0.143 0.000 2.634 58 G HA2 0.662 4.743 3.960 0.200 0.000 0.309 58 G HA3 0.662 4.990 3.960 0.339 -0.164 0.309 58 G C -2.966 172.039 174.900 0.175 0.000 1.299 58 G CA 0.594 45.826 45.100 0.220 0.000 0.798 58 G HN 0.454 8.796 8.290 0.086 0.000 0.490 59 R N -3.527 117.097 120.500 0.206 0.000 2.774 59 R HA 1.168 5.836 4.340 0.197 -0.209 0.272 59 R C -1.678 174.776 176.300 0.257 0.000 1.000 59 R CA -2.363 53.847 56.100 0.183 0.000 0.906 59 R CB 4.911 35.265 30.300 0.090 0.000 1.227 59 R HN 0.069 8.481 8.270 0.237 0.000 0.468 60 Y N -2.824 117.507 120.300 0.052 0.000 2.677 60 Y HA 0.689 5.429 4.550 0.072 -0.147 0.334 60 Y C -2.610 173.312 175.900 0.036 0.000 1.154 60 Y CA -2.436 55.694 58.100 0.051 0.000 1.070 60 Y CB 2.455 40.930 38.460 0.026 0.000 1.294 60 Y HN 0.663 8.886 8.280 0.086 0.109 0.475 61 D N -0.898 119.473 120.400 -0.048 0.000 2.313 61 D HA 0.284 4.809 4.640 -0.192 0.000 0.239 61 D C -0.117 176.054 176.300 -0.215 0.000 1.142 61 D CA -0.956 52.964 54.000 -0.133 0.000 0.847 61 D CB 1.412 42.226 40.800 0.025 0.000 1.082 61 D HN -0.005 8.488 8.370 0.205 0.000 0.480 62 S N 4.103 119.588 115.700 -0.358 0.000 2.528 62 S HA -0.140 4.302 4.470 -0.046 0.000 0.219 62 S C -0.430 174.161 174.600 -0.015 0.000 0.985 62 S CA 0.993 59.076 58.200 -0.195 0.000 0.914 62 S CB 0.364 63.405 63.200 -0.265 0.000 0.776 62 S HN 0.325 8.422 8.310 -0.355 0.000 0.526 63 A N 1.341 124.150 122.820 -0.019 0.000 3.030 63 A HA 0.457 4.797 4.320 0.033 0.000 0.335 63 A C -3.073 174.529 177.584 0.031 0.000 1.089 63 A CA -2.393 49.653 52.037 0.015 0.000 0.807 63 A CB 0.354 19.353 19.000 -0.002 0.000 1.099 63 A HN -0.313 8.017 8.150 -0.053 -0.211 0.474 64 P HA -0.075 4.546 4.420 0.064 -0.162 0.277 64 P C -1.562 175.774 177.300 0.060 0.000 1.276 64 P CA -0.759 62.386 63.100 0.075 0.000 0.788 64 P CB 0.958 32.729 31.700 0.118 0.000 1.114 65 A N -2.179 120.676 122.820 0.059 0.000 2.363 65 A HA 0.060 4.404 4.320 0.039 0.000 0.270 65 A C 0.263 177.876 177.584 0.050 0.000 1.121 65 A CA -0.446 51.619 52.037 0.046 0.000 0.800 65 A CB 1.061 20.086 19.000 0.040 0.000 1.052 65 A HN 0.225 8.414 8.150 0.065 0.000 0.493 66 T N -0.095 114.484 114.554 0.042 0.000 3.077 66 T HA -0.257 4.122 4.350 0.048 0.000 0.269 66 T C 0.036 174.759 174.700 0.038 0.000 1.146 66 T CA 1.659 63.783 62.100 0.041 0.000 1.091 66 T CB -0.271 68.617 68.868 0.033 0.000 0.892 66 T HN -0.035 8.157 8.240 0.037 0.070 0.533 67 D N -0.155 120.266 120.400 0.036 0.000 2.478 67 D HA -0.036 4.621 4.640 0.028 0.000 0.274 67 D C 0.547 176.867 176.300 0.035 0.000 1.234 67 D CA -1.468 52.551 54.000 0.031 0.000 1.069 67 D CB 0.494 41.309 40.800 0.026 0.000 1.113 67 D HN -0.646 7.734 8.370 0.036 0.012 0.571 68 G N -1.662 107.155 108.800 0.029 0.000 3.101 68 G HA2 -0.071 3.909 3.960 0.034 0.000 0.272 68 G HA3 -0.071 3.903 3.960 0.023 0.000 0.272 68 G C -0.966 173.952 174.900 0.030 0.000 0.801 68 G CA -0.044 45.074 45.100 0.029 0.000 1.978 68 G HN 0.068 8.373 8.290 0.025 0.000 0.591 69 S N 2.088 117.813 115.700 0.041 0.000 2.621 69 S HA 0.147 4.637 4.470 0.034 0.000 0.302 69 S C -0.004 174.630 174.600 0.057 0.000 1.093 69 S CA -1.081 57.145 58.200 0.043 0.000 1.017 69 S CB 3.299 66.527 63.200 0.046 0.000 1.077 69 S HN -0.520 7.774 8.310 0.048 0.045 0.517 70 G N 0.057 108.891 108.800 0.056 0.000 2.547 70 G HA2 0.236 4.292 3.960 0.062 0.000 0.291 70 G HA3 0.236 4.374 3.960 0.058 -0.143 0.291 70 G C -1.017 173.962 174.900 0.131 0.000 1.211 70 G CA -0.554 44.591 45.100 0.075 0.000 0.950 70 G HN -0.045 8.273 8.290 0.048 0.000 0.504 71 T N 3.675 118.353 114.554 0.207 0.000 2.743 71 T HA 0.095 4.557 4.350 0.186 0.000 0.292 71 T C -0.852 173.975 174.700 0.211 0.000 0.972 71 T CA 0.342 62.584 62.100 0.236 0.000 0.967 71 T CB 0.729 69.802 68.868 0.342 0.000 0.926 71 T HN 0.227 8.502 8.240 0.239 0.109 0.459 72 A N 8.499 131.416 122.820 0.162 0.000 2.425 72 A HA 0.607 5.211 4.320 0.142 -0.199 0.249 72 A C -1.442 176.250 177.584 0.179 0.000 1.084 72 A CA -0.650 51.474 52.037 0.145 0.000 0.781 72 A CB 1.072 20.133 19.000 0.102 0.000 1.019 72 A HN 0.743 8.976 8.150 0.139 0.000 0.490 73 L N -4.847 116.488 121.223 0.186 0.000 2.765 73 L HA 1.013 5.596 4.340 0.221 -0.112 0.263 73 L C -1.509 175.488 176.870 0.211 0.000 1.068 73 L CA -1.355 53.625 54.840 0.233 0.000 0.903 73 L CB 3.709 45.946 42.059 0.297 0.000 1.512 73 L HN 0.301 8.630 8.230 0.164 0.000 0.404 74 G N -4.130 104.829 108.800 0.265 0.000 2.632 74 G HA2 0.724 4.860 3.960 0.041 0.000 0.292 74 G HA3 0.724 4.714 3.960 0.104 0.032 0.292 74 G C -3.407 171.706 174.900 0.356 0.000 1.465 74 G CA 0.775 45.981 45.100 0.178 0.000 0.824 74 G HN -0.227 8.253 8.290 0.316 0.000 0.509 75 W N -3.103 118.320 121.300 0.206 0.000 3.074 75 W HA 0.746 5.587 4.660 0.117 -0.110 0.332 75 W C -3.052 173.616 176.519 0.248 0.000 1.253 75 W CA -1.837 55.613 57.345 0.176 0.000 1.180 75 W CB 2.212 31.759 29.460 0.144 0.000 1.445 75 W HN 0.505 8.597 8.180 -0.147 0.000 0.573 76 T N 1.195 115.975 114.554 0.376 0.000 2.893 76 T HA 0.926 5.600 4.350 0.196 -0.207 0.291 76 T C -1.434 173.383 174.700 0.194 0.000 1.028 76 T CA -0.559 61.673 62.100 0.219 0.000 0.995 76 T CB 3.166 72.084 68.868 0.083 0.000 1.051 76 T HN 0.622 9.099 8.240 0.395 0.000 0.470 77 V N 3.833 123.756 119.914 0.014 0.000 2.623 77 V HA 0.383 4.540 4.120 -0.190 -0.151 0.304 77 V C -2.317 173.409 176.094 -0.613 0.000 1.054 77 V CA -1.220 60.885 62.300 -0.325 0.000 0.882 77 V CB 3.879 35.298 31.823 -0.673 0.000 1.002 77 V HN 0.459 8.639 8.190 -0.016 0.000 0.424 78 A N 4.941 127.486 122.820 -0.459 0.000 2.276 78 A HA 0.575 4.815 4.320 -0.332 -0.119 0.316 78 A C -0.001 177.346 177.584 -0.395 0.000 1.229 78 A CA -1.748 50.093 52.037 -0.327 0.000 0.851 78 A CB 1.761 20.695 19.000 -0.109 0.000 1.165 78 A HN 0.668 8.637 8.150 -0.301 0.000 0.513 79 W N 5.731 126.996 121.300 -0.059 0.000 1.564 79 W HA 0.031 4.459 4.660 -0.388 0.000 0.448 79 W C -1.743 174.831 176.519 0.092 0.000 0.601 79 W CA -0.786 56.465 57.345 -0.157 0.000 2.326 79 W CB -0.819 28.473 29.460 -0.281 0.000 1.355 79 W HN 0.774 8.857 8.180 -0.162 0.000 0.382 80 K N 1.016 121.629 120.400 0.356 0.000 2.482 80 K HA 0.790 5.481 4.320 0.260 -0.215 0.251 80 K C -1.787 174.969 176.600 0.260 0.000 0.936 80 K CA -1.235 55.211 56.287 0.265 0.000 0.791 80 K CB 3.255 35.814 32.500 0.099 0.000 1.213 80 K HN -0.260 8.076 8.250 0.300 0.093 0.428 81 N N 4.649 123.446 118.700 0.162 0.000 3.344 81 N HA 0.196 4.950 4.740 0.025 0.000 0.296 81 N C -0.951 174.601 175.510 0.071 0.000 1.571 81 N CA -0.862 52.204 53.050 0.027 0.000 0.844 81 N CB 0.754 39.090 38.487 -0.251 0.000 1.718 81 N HN 0.679 9.168 8.380 0.181 0.000 0.589 82 N N -1.360 117.395 118.700 0.091 0.000 2.521 82 N HA -0.000 4.709 4.740 -0.051 0.000 0.188 82 N C -0.584 174.823 175.510 -0.172 0.000 1.146 82 N CA 1.437 54.464 53.050 -0.037 0.000 0.893 82 N CB -0.035 38.366 38.487 -0.143 0.000 0.975 82 N HN 0.301 8.749 8.380 0.114 0.000 0.451 83 Y N -2.716 117.571 120.300 -0.022 0.000 2.452 83 Y HA 0.021 4.576 4.550 0.008 0.000 0.262 83 Y C -0.840 175.083 175.900 0.038 0.000 1.089 83 Y CA 0.237 58.339 58.100 0.004 0.000 1.262 83 Y CB 1.986 40.444 38.460 -0.004 0.000 1.236 83 Y HN -0.184 8.582 8.280 0.339 -0.282 0.512 84 R N -0.488 120.150 120.500 0.231 0.000 2.668 84 R HA 0.234 4.666 4.340 0.153 0.000 0.272 84 R C -2.756 173.644 176.300 0.167 0.000 1.019 84 R CA -0.777 55.444 56.100 0.201 0.000 0.894 84 R CB 3.706 34.174 30.300 0.280 0.000 1.228 84 R HN -0.098 8.581 8.270 0.226 -0.273 0.460 85 N N 3.781 122.517 118.700 0.061 0.000 2.577 85 N HA 0.320 5.181 4.740 -0.021 -0.133 0.275 85 N C -0.843 174.483 175.510 -0.306 0.000 1.091 85 N CA 0.023 52.999 53.050 -0.122 0.000 0.843 85 N CB 1.364 39.719 38.487 -0.220 0.000 1.295 85 N HN 0.437 8.853 8.380 0.061 0.000 0.530 86 A N 4.675 127.418 122.820 -0.130 0.000 2.337 86 A HA 0.169 4.503 4.320 0.023 0.000 0.227 86 A C 0.041 177.633 177.584 0.013 0.000 1.259 86 A CA -0.704 51.312 52.037 -0.035 0.000 0.870 86 A CB 0.260 19.276 19.000 0.026 0.000 0.927 86 A HN 1.167 9.223 8.150 0.023 0.108 0.497 87 H N -1.328 117.806 119.070 0.105 0.000 2.506 87 H HA -0.381 4.222 4.556 0.079 0.000 0.323 87 H C -1.913 173.463 175.328 0.080 0.000 1.076 87 H CA 1.097 57.192 56.048 0.077 0.000 1.108 87 H CB -2.989 26.801 29.762 0.047 0.000 1.569 87 H HN -0.221 7.863 8.280 -0.616 -0.174 0.399 88 S N -4.850 110.952 115.700 0.171 0.000 2.611 88 S HA 0.739 5.379 4.470 0.131 -0.091 0.268 88 S C -2.549 172.187 174.600 0.227 0.000 1.156 88 S CA -0.463 57.849 58.200 0.186 0.000 0.817 88 S CB 4.035 67.335 63.200 0.167 0.000 1.122 88 S HN -0.380 8.019 8.310 0.147 0.000 0.466 89 A N -1.809 121.113 122.820 0.170 0.000 2.549 89 A HA 0.781 5.144 4.320 -0.154 -0.135 0.297 89 A C -2.378 175.228 177.584 0.037 0.000 1.061 89 A CA -0.236 51.811 52.037 0.015 0.000 0.690 89 A CB 3.905 22.880 19.000 -0.041 0.000 1.287 89 A HN 0.661 8.893 8.150 0.137 0.000 0.402 90 T N 3.464 117.975 114.554 -0.072 0.000 2.863 90 T HA 1.071 5.536 4.350 -0.173 -0.219 0.285 90 T C -0.714 173.788 174.700 -0.331 0.000 1.009 90 T CA -1.163 60.791 62.100 -0.243 0.000 0.989 90 T CB 2.612 71.214 68.868 -0.442 0.000 1.004 90 T HN 0.825 8.918 8.240 -0.245 0.000 0.455 91 T N 1.653 116.002 114.554 -0.342 0.000 2.863 91 T HA 0.840 5.345 4.350 -0.068 -0.196 0.285 91 T C -1.432 173.077 174.700 -0.319 0.000 1.009 91 T CA -2.116 59.866 62.100 -0.196 0.000 0.989 91 T CB 2.793 71.609 68.868 -0.086 0.000 1.004 91 T HN 0.664 8.720 8.240 -0.306 0.000 0.455 92 W N 3.914 124.936 121.300 -0.462 0.000 2.587 92 W HA 0.516 5.227 4.660 -0.174 -0.155 0.324 92 W C -1.341 174.896 176.519 -0.470 0.000 1.040 92 W CA -1.386 55.636 57.345 -0.538 0.000 1.222 92 W CB 3.728 32.443 29.460 -1.242 0.000 1.381 92 W HN 0.985 9.078 8.180 -0.145 0.000 0.483 93 S N 1.959 117.634 115.700 -0.043 0.000 2.532 93 S HA 0.784 5.386 4.470 -0.012 -0.139 0.299 93 S C -1.089 173.534 174.600 0.039 0.000 1.105 93 S CA -1.631 56.564 58.200 -0.009 0.000 1.018 93 S CB 1.686 64.885 63.200 -0.003 0.000 1.021 93 S HN 0.668 8.988 8.310 0.016 0.000 0.483 94 G N 3.819 112.660 108.800 0.068 0.000 2.500 94 G HA2 0.618 4.629 3.960 0.084 0.000 0.299 94 G HA3 0.618 4.804 3.960 0.127 -0.149 0.299 94 G C -3.429 171.543 174.900 0.121 0.000 1.242 94 G CA 0.764 45.925 45.100 0.102 0.000 0.859 94 G HN 0.485 8.822 8.290 0.078 0.000 0.481 95 Q N -3.402 116.474 119.800 0.126 0.000 2.416 95 Q HA 0.841 5.481 4.340 0.169 -0.198 0.281 95 Q C -2.496 173.592 176.000 0.146 0.000 1.067 95 Q CA -2.238 53.648 55.803 0.139 0.000 0.809 95 Q CB 4.481 33.278 28.738 0.100 0.000 1.418 95 Q HN 0.101 8.443 8.270 0.120 0.000 0.411 96 Y N 2.662 122.989 120.300 0.045 0.000 2.330 96 Y HA 0.617 5.305 4.550 -0.033 -0.158 0.336 96 Y C -2.367 173.569 175.900 0.060 0.000 1.036 96 Y CA -1.666 56.441 58.100 0.012 0.000 1.125 96 Y CB 2.581 41.035 38.460 -0.010 0.000 1.194 96 Y HN 0.701 9.031 8.280 0.283 0.120 0.469 97 V N 7.692 127.190 119.914 -0.694 0.000 2.483 97 V HA 0.310 4.206 4.120 -0.374 0.000 0.297 97 V C -1.073 174.554 176.094 -0.778 0.000 1.027 97 V CA -1.308 60.684 62.300 -0.514 0.000 0.855 97 V CB 3.462 35.170 31.823 -0.193 0.000 0.995 97 V HN 0.747 8.563 8.190 -0.623 0.000 0.424 98 G N 3.985 112.402 108.800 -0.637 0.000 2.543 98 G HA2 0.495 4.304 3.960 -0.251 0.000 0.267 98 G HA3 0.495 4.457 3.960 0.004 0.000 0.267 98 G C -0.807 174.062 174.900 -0.050 0.000 1.406 98 G CA -1.520 43.429 45.100 -0.251 0.000 1.048 98 G HN 0.200 8.242 8.290 -0.414 0.000 0.548 99 G N -2.433 106.391 108.800 0.042 0.000 2.466 99 G HA2 -0.280 3.707 3.960 0.044 0.000 0.316 99 G HA3 -0.280 3.690 3.960 0.017 0.000 0.316 99 G C -0.057 174.866 174.900 0.039 0.000 1.270 99 G CA -0.859 44.262 45.100 0.035 0.000 0.982 99 G HN -0.209 8.139 8.290 0.098 0.000 0.506 100 A N 0.233 123.070 122.820 0.029 0.000 1.869 100 A HA -0.190 4.145 4.320 0.025 0.000 0.218 100 A C 0.485 178.087 177.584 0.031 0.000 1.203 100 A CA 2.128 54.180 52.037 0.026 0.000 0.638 100 A CB -0.001 19.011 19.000 0.019 0.000 0.831 100 A HN 0.232 8.397 8.150 0.025 0.000 0.450 101 E N -0.996 119.223 120.200 0.033 0.000 2.400 101 E HA 0.140 4.522 4.350 0.053 0.000 0.232 101 E C -2.218 174.418 176.600 0.060 0.000 0.988 101 E CA -1.694 54.734 56.400 0.047 0.000 0.823 101 E CB -0.950 28.774 29.700 0.040 0.000 1.246 101 E HN 0.122 8.498 8.360 0.026 0.000 0.441 102 A N 4.744 127.619 122.820 0.092 0.000 2.388 102 A HA 0.546 5.033 4.320 -0.004 -0.170 0.257 102 A C -0.669 177.085 177.584 0.283 0.000 1.095 102 A CA -0.215 51.900 52.037 0.129 0.000 0.791 102 A CB 1.360 20.509 19.000 0.248 0.000 1.029 102 A HN 0.281 8.484 8.150 0.088 0.000 0.489 103 R N -1.276 119.337 120.500 0.189 0.000 2.734 103 R HA 0.873 5.705 4.340 0.549 -0.163 0.271 103 R C -2.552 173.774 176.300 0.044 0.000 1.021 103 R CA -2.239 54.016 56.100 0.258 0.000 0.893 103 R CB 2.840 33.240 30.300 0.167 0.000 1.244 103 R HN 0.773 8.917 8.270 -0.039 0.103 0.464 104 I N 0.385 120.979 120.570 0.040 0.000 2.439 104 I HA 0.605 5.006 4.170 0.016 -0.222 0.285 104 I C -1.681 174.543 176.117 0.179 0.000 1.021 104 I CA -1.145 60.159 61.300 0.007 0.000 1.091 104 I CB 2.476 40.339 38.000 -0.228 0.000 1.242 104 I HN 0.578 8.889 8.210 0.168 0.000 0.439 105 N N 9.691 128.477 118.700 0.143 0.000 2.425 105 N HA 0.547 5.498 4.740 0.167 -0.111 0.268 105 N C -0.864 174.756 175.510 0.183 0.000 0.991 105 N CA 0.045 53.185 53.050 0.150 0.000 0.931 105 N CB 2.311 40.850 38.487 0.085 0.000 1.130 105 N HN 0.362 8.804 8.380 0.104 0.000 0.493 106 T N 0.216 114.918 114.554 0.247 0.000 2.887 106 T HA 0.727 5.312 4.350 0.172 -0.132 0.292 106 T C -1.467 173.373 174.700 0.234 0.000 1.087 106 T CA -2.249 60.005 62.100 0.257 0.000 1.009 106 T CB 3.431 72.540 68.868 0.402 0.000 1.203 106 T HN 0.876 9.277 8.240 0.269 0.000 0.518 107 Q N 0.004 119.891 119.800 0.146 0.000 2.375 107 Q HA 0.728 5.189 4.340 -0.040 -0.145 0.271 107 Q C -1.514 174.482 176.000 -0.006 0.000 1.074 107 Q CA -0.997 54.805 55.803 -0.002 0.000 0.808 107 Q CB 4.711 33.422 28.738 -0.046 0.000 1.327 107 Q HN 0.492 8.835 8.270 0.123 0.000 0.441 108 W N -0.995 120.205 121.300 -0.167 0.000 2.962 108 W HA 0.934 5.493 4.660 -0.398 -0.137 0.341 108 W C -2.918 173.412 176.519 -0.315 0.000 1.155 108 W CA -2.994 54.111 57.345 -0.400 0.000 1.165 108 W CB 3.413 32.371 29.460 -0.837 0.000 1.435 108 W HN 1.002 8.629 8.180 -0.733 0.113 0.546 109 L N -0.168 121.097 121.223 0.071 0.000 2.376 109 L HA 0.772 5.335 4.340 0.028 -0.206 0.275 109 L C -1.784 175.136 176.870 0.084 0.000 0.987 109 L CA -1.234 53.636 54.840 0.049 0.000 0.828 109 L CB 2.675 44.712 42.059 -0.037 0.000 1.249 109 L HN 0.620 8.817 8.230 -0.055 0.000 0.409 110 L N 6.098 127.424 121.223 0.172 0.000 2.319 110 L HA 0.747 5.254 4.340 0.002 -0.165 0.281 110 L C -1.974 174.920 176.870 0.040 0.000 1.005 110 L CA -1.770 53.112 54.840 0.069 0.000 0.828 110 L CB 2.835 44.930 42.059 0.060 0.000 1.227 110 L HN 0.874 9.236 8.230 0.220 0.000 0.415 111 T N 10.790 125.359 114.554 0.025 0.000 2.823 111 T HA 0.705 5.281 4.350 -0.004 -0.228 0.279 111 T C -0.574 174.143 174.700 0.027 0.000 0.998 111 T CA -0.519 61.588 62.100 0.012 0.000 0.994 111 T CB 2.040 70.911 68.868 0.006 0.000 0.960 111 T HN 0.939 9.196 8.240 0.029 0.000 0.448 112 S N 5.922 121.627 115.700 0.009 0.000 2.593 112 S HA 0.414 5.046 4.470 0.062 -0.125 0.297 112 S C -0.265 174.348 174.600 0.022 0.000 1.112 112 S CA -0.485 57.731 58.200 0.027 0.000 1.043 112 S CB 2.724 65.925 63.200 0.000 0.000 1.054 112 S HN 0.418 8.719 8.310 -0.015 0.000 0.516 113 G N 3.434 112.264 108.800 0.049 0.000 2.355 113 G HA2 0.026 4.000 3.960 0.024 0.000 0.276 113 G HA3 0.026 4.016 3.960 0.050 0.000 0.276 113 G C -0.402 174.499 174.900 0.002 0.000 1.198 113 G CA -0.144 44.975 45.100 0.032 0.000 0.876 113 G HN -0.084 8.259 8.290 0.087 0.000 0.478 114 T N 0.828 115.376 114.554 -0.009 0.000 2.807 114 T HA 0.183 4.515 4.350 -0.030 0.000 0.277 114 T C -0.644 174.050 174.700 -0.009 0.000 1.006 114 T CA -2.454 59.633 62.100 -0.022 0.000 1.006 114 T CB 1.773 70.616 68.868 -0.042 0.000 1.274 114 T HN -0.243 7.995 8.240 -0.004 0.000 0.569 115 T N -1.959 112.591 114.554 -0.007 0.000 2.847 115 T HA 0.125 4.477 4.350 0.004 0.000 0.279 115 T C 0.654 175.367 174.700 0.022 0.000 0.984 115 T CA -1.612 60.492 62.100 0.006 0.000 0.988 115 T CB 1.600 70.472 68.868 0.007 0.000 1.040 115 T HN -0.307 7.925 8.240 -0.013 0.000 0.528 116 E N 0.044 120.262 120.200 0.030 0.000 2.338 116 E HA -0.260 4.116 4.350 0.044 0.000 0.197 116 E C 0.916 177.562 176.600 0.077 0.000 1.007 116 E CA 2.291 58.718 56.400 0.046 0.000 0.849 116 E CB -0.426 29.296 29.700 0.037 0.000 0.774 116 E HN 0.504 8.878 8.360 0.024 0.000 0.506 117 A N -2.510 120.358 122.820 0.080 0.000 1.970 117 A HA -0.026 4.370 4.320 0.126 0.000 0.216 117 A C 0.493 178.211 177.584 0.223 0.000 1.170 117 A CA 1.955 54.068 52.037 0.127 0.000 0.645 117 A CB -0.077 18.981 19.000 0.096 0.000 0.816 117 A HN -0.132 8.006 8.150 0.057 0.046 0.447 118 N N -3.159 115.615 118.700 0.124 0.000 2.270 118 N HA 0.081 4.863 4.740 0.070 0.000 0.198 118 N C 0.810 176.266 175.510 -0.089 0.000 1.117 118 N CA 0.085 53.146 53.050 0.020 0.000 0.845 118 N CB 0.507 38.964 38.487 -0.050 0.000 0.980 118 N HN -0.358 8.042 8.380 0.073 0.024 0.486 119 A N 1.445 124.286 122.820 0.036 0.000 1.978 119 A HA -0.147 4.155 4.320 -0.030 0.000 0.220 119 A C 2.047 179.637 177.584 0.010 0.000 1.170 119 A CA 2.907 54.953 52.037 0.015 0.000 0.636 119 A CB -0.457 18.582 19.000 0.064 0.000 0.810 119 A HN -0.486 7.541 8.150 0.102 0.184 0.448 120 W N -4.708 116.590 121.300 -0.003 0.000 2.364 120 W HA -0.233 4.423 4.660 -0.006 0.000 0.281 120 W C -0.308 176.207 176.519 -0.006 0.000 1.219 120 W CA 0.926 58.268 57.345 -0.005 0.000 1.220 120 W CB -0.901 28.556 29.460 -0.006 0.000 1.127 120 W HN -0.042 8.336 8.180 0.363 0.020 0.556 121 K N -1.773 118.087 120.400 -0.899 0.000 2.832 121 K HA 0.380 4.316 4.320 -0.639 0.000 0.211 121 K C 0.146 176.489 176.600 -0.428 0.000 1.112 121 K CA -0.439 55.320 56.287 -0.880 0.000 1.108 121 K CB -0.353 31.217 32.500 -1.551 0.000 0.899 121 K HN -0.747 6.768 8.250 -0.998 0.137 0.464 122 S N -0.670 114.878 115.700 -0.253 0.000 2.524 122 S HA 0.019 4.396 4.470 -0.155 0.000 0.216 122 S C -0.736 173.809 174.600 -0.092 0.000 0.987 122 S CA 1.277 59.390 58.200 -0.145 0.000 0.909 122 S CB 0.997 64.146 63.200 -0.086 0.000 0.781 122 S HN -0.289 7.829 8.310 -0.210 0.066 0.521 123 T N 4.916 119.417 114.554 -0.089 0.000 2.809 123 T HA 0.677 5.260 4.350 -0.028 -0.250 0.284 123 T C -0.561 174.106 174.700 -0.054 0.000 0.992 123 T CA 0.122 62.192 62.100 -0.050 0.000 0.957 123 T CB 2.029 70.874 68.868 -0.037 0.000 0.942 123 T HN -0.706 7.466 8.240 -0.113 0.000 0.439 124 L N 5.384 126.599 121.223 -0.014 0.000 2.343 124 L HA 0.439 4.737 4.340 -0.069 0.000 0.275 124 L C -1.255 175.555 176.870 -0.100 0.000 1.056 124 L CA -0.774 54.056 54.840 -0.017 0.000 0.804 124 L CB 2.271 44.399 42.059 0.116 0.000 1.203 124 L HN 0.647 8.891 8.230 0.024 0.000 0.440 125 V N 1.289 121.013 119.914 -0.317 0.000 2.769 125 V HA 1.043 5.006 4.120 -0.605 -0.205 0.312 125 V C -1.395 174.042 176.094 -1.095 0.000 1.061 125 V CA -2.830 59.116 62.300 -0.590 0.000 0.931 125 V CB 3.213 34.840 31.823 -0.328 0.000 1.010 125 V HN 0.008 8.042 8.190 -0.261 0.000 0.433 126 G N 4.766 112.479 108.800 -1.811 0.000 2.619 126 G HA2 0.259 3.661 3.960 -0.931 0.000 0.305 126 G HA3 0.259 2.906 3.960 -2.189 0.000 0.305 126 G C -3.264 170.830 174.900 -1.343 0.000 1.330 126 G CA 0.223 44.285 45.100 -1.730 0.000 0.789 126 G HN 0.133 7.386 8.290 -1.728 0.000 0.487 127 H N -4.070 114.676 119.070 -0.539 0.000 2.980 127 H HA 0.509 5.069 4.556 -0.134 -0.085 0.367 127 H C -1.908 173.574 175.328 0.256 0.000 1.206 127 H CA -1.561 54.419 56.048 -0.113 0.000 1.126 127 H CB 3.392 33.092 29.762 -0.104 0.000 1.838 127 H HN 0.071 7.805 8.280 -0.909 0.000 0.552 128 D N -0.550 120.104 120.400 0.423 0.000 2.753 128 D HA 0.299 5.147 4.640 0.143 -0.122 0.224 128 D C -1.823 174.520 176.300 0.070 0.000 1.213 128 D CA 0.287 54.411 54.000 0.207 0.000 0.833 128 D CB 5.356 46.200 40.800 0.074 0.000 1.607 128 D HN 0.335 8.959 8.370 0.424 0.000 0.463 129 T N 3.846 118.339 114.554 -0.101 0.000 2.848 129 T HA 0.905 5.547 4.350 0.114 -0.224 0.285 129 T C -1.120 173.490 174.700 -0.150 0.000 0.995 129 T CA -0.456 61.643 62.100 -0.002 0.000 0.970 129 T CB 2.175 71.081 68.868 0.064 0.000 0.976 129 T HN 0.103 8.523 8.240 -0.155 -0.272 0.441 130 F N 6.329 126.358 119.950 0.132 0.000 2.480 130 F HA 0.884 5.753 4.527 0.206 -0.218 0.329 130 F C -0.400 175.638 175.800 0.397 0.000 1.091 130 F CA -1.653 56.462 58.000 0.192 0.000 0.972 130 F CB 3.744 42.745 39.000 0.003 0.000 1.150 130 F HN 0.943 9.329 8.300 0.326 0.110 0.467 131 T N -2.802 112.141 114.554 0.648 0.000 2.901 131 T HA 0.623 5.382 4.350 0.683 0.000 0.293 131 T C 0.496 175.432 174.700 0.393 0.000 1.084 131 T CA -2.278 60.144 62.100 0.537 0.000 1.008 131 T CB 3.417 72.456 68.868 0.285 0.000 1.170 131 T HN 0.687 9.271 8.240 0.574 0.000 0.509 132 K N 1.095 121.513 120.400 0.030 0.000 2.365 132 K HA 0.142 4.381 4.320 -0.433 -0.179 0.197 132 K C -0.394 176.263 176.600 0.095 0.000 1.042 132 K CA 2.233 58.392 56.287 -0.214 0.000 0.987 132 K CB 0.506 32.772 32.500 -0.391 0.000 0.779 132 K HN 0.464 8.756 8.250 0.070 0.000 0.484 133 V N 0.000 119.980 119.914 0.110 0.000 2.409 133 V HA 0.000 4.098 4.120 -0.036 0.000 0.244 133 V CA 0.000 62.306 62.300 0.011 0.000 1.235 133 V CB 0.000 31.826 31.823 0.004 0.000 1.184 133 V HN 0.000 8.199 8.190 0.122 0.064 0.556