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 2e34_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKVVAVVKL QLPAGKATPA PPVGPALGQH GANIMEFVKA FNAATANMGD DATA SEQUENCE AIVPVEITIY ADRSFTFVTK TPPASYLIRK AAGLEKGAHK PGREKVGRIT DATA SEQUENCE WEQVLEIAKQ KMPDLNTTDL EAAARMIAGS ARSMGVEVVG APEVKDA 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 1 M HA 0.000 4.502 4.480 0.037 0.000 0.227 1 M C 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 K N 0.321 120.780 120.400 0.098 0.000 2.651 2 K HA 0.248 4.694 4.320 0.209 0.000 0.259 2 K C -2.107 174.706 176.600 0.354 0.000 1.017 2 K CA -0.245 56.159 56.287 0.195 0.000 0.897 2 K CB 2.265 34.814 32.500 0.081 0.000 1.262 2 K HN -0.369 7.934 8.250 0.089 0.000 0.460 3 K N 3.416 124.029 120.400 0.356 0.000 2.541 3 K HA 0.143 4.576 4.320 0.190 0.000 0.250 3 K C -1.360 174.796 176.600 -0.740 0.000 0.950 3 K CA -0.734 55.564 56.287 0.018 0.000 0.805 3 K CB 2.952 35.432 32.500 -0.034 0.000 1.166 3 K HN 0.018 8.444 8.250 0.294 0.000 0.430 4 V N 6.243 124.892 119.914 -2.108 0.000 2.726 4 V HA -0.303 2.444 4.120 -2.524 -0.141 0.304 4 V C 0.162 175.851 176.094 -0.675 0.000 1.115 4 V CA 1.302 62.435 62.300 -1.944 0.000 1.264 4 V CB 0.455 31.590 31.823 -1.148 0.000 0.867 4 V HN 0.451 7.578 8.190 -1.772 0.000 0.498 5 V N 4.025 123.700 119.914 -0.398 0.000 3.572 5 V HA 0.378 4.382 4.120 -0.193 0.000 0.260 5 V C -0.807 175.203 176.094 -0.141 0.000 1.324 5 V CA -0.424 61.758 62.300 -0.197 0.000 1.068 5 V CB 1.422 33.179 31.823 -0.110 0.000 0.837 5 V HN 1.184 9.032 8.190 -0.362 0.125 0.450 6 A N 1.757 124.497 122.820 -0.134 0.000 2.457 6 A HA 0.396 4.658 4.320 -0.097 0.000 0.283 6 A C -2.414 175.106 177.584 -0.108 0.000 1.166 6 A CA -0.417 51.559 52.037 -0.102 0.000 0.740 6 A CB 1.632 20.585 19.000 -0.078 0.000 1.181 6 A HN -0.301 7.758 8.150 -0.151 0.000 0.446 7 V N 6.145 125.998 119.914 -0.102 0.000 2.125 7 V HA 0.259 4.470 4.120 -0.082 -0.141 0.263 7 V C -1.145 174.885 176.094 -0.105 0.000 1.365 7 V CA -1.967 60.280 62.300 -0.089 0.000 1.276 7 V CB 0.097 31.882 31.823 -0.063 0.000 1.350 7 V HN 0.466 8.598 8.190 -0.097 0.000 0.487 8 V N 8.528 128.345 119.914 -0.162 0.000 2.620 8 V HA -0.378 3.666 4.120 -0.127 0.000 0.250 8 V C -0.435 175.587 176.094 -0.119 0.000 0.990 8 V CA 0.870 63.068 62.300 -0.171 0.000 1.196 8 V CB -1.477 30.176 31.823 -0.283 0.000 1.075 8 V HN -0.205 7.832 8.190 -0.190 0.039 0.473 9 K N 5.592 125.952 120.400 -0.066 0.000 2.968 9 K HA -0.091 4.333 4.320 -0.008 -0.109 0.249 9 K C -1.538 175.055 176.600 -0.012 0.000 1.062 9 K CA -0.835 55.436 56.287 -0.026 0.000 1.215 9 K CB -1.562 30.923 32.500 -0.025 0.000 1.097 9 K HN -0.003 8.208 8.250 -0.066 0.000 0.462 10 L N -0.878 120.333 121.223 -0.019 0.000 2.540 10 L HA -0.016 4.322 4.340 -0.004 0.000 0.215 10 L C -0.593 176.300 176.870 0.038 0.000 1.204 10 L CA 0.452 55.291 54.840 -0.001 0.000 0.841 10 L CB 1.484 43.533 42.059 -0.016 0.000 1.420 10 L HN -0.679 7.382 8.230 -0.051 0.139 0.519 11 Q N -2.668 117.154 119.800 0.037 0.000 2.495 11 Q HA 0.581 5.208 4.340 0.103 -0.225 0.283 11 Q C -1.430 174.593 176.000 0.037 0.000 1.097 11 Q CA -2.187 53.655 55.803 0.065 0.000 0.836 11 Q CB 2.917 31.687 28.738 0.053 0.000 1.426 11 Q HN 0.034 8.315 8.270 0.019 0.000 0.459 12 L N -2.097 119.168 121.223 0.069 0.000 2.612 12 L HA 0.488 4.776 4.340 -0.087 0.000 0.256 12 L C -2.903 174.064 176.870 0.162 0.000 0.949 12 L CA -2.186 52.632 54.840 -0.037 0.000 0.867 12 L CB 4.503 46.269 42.059 -0.488 0.000 1.417 12 L HN 0.136 8.368 8.230 0.137 0.080 0.414 13 P HA 0.476 5.121 4.420 0.154 -0.132 0.293 13 P C -1.921 175.567 177.300 0.313 0.000 1.300 13 P CA -1.419 61.789 63.100 0.181 0.000 0.792 13 P CB 0.551 32.301 31.700 0.083 0.000 0.925 14 A N 2.658 125.611 122.820 0.223 0.000 2.425 14 A HA -0.083 4.311 4.320 0.123 0.000 0.249 14 A C 0.885 178.513 177.584 0.074 0.000 1.084 14 A CA -0.586 51.516 52.037 0.109 0.000 0.781 14 A CB 0.239 19.235 19.000 -0.007 0.000 1.019 14 A HN 0.970 9.091 8.150 0.166 0.129 0.490 15 G N 1.509 110.337 108.800 0.046 0.000 2.372 15 G HA2 -0.365 3.610 3.960 0.025 0.000 0.297 15 G HA3 -0.365 3.604 3.960 0.016 0.000 0.297 15 G C -0.922 174.005 174.900 0.045 0.000 1.005 15 G CA 1.457 46.576 45.100 0.032 0.000 1.173 15 G HN 0.382 8.685 8.290 0.023 0.000 0.511 16 K N -3.579 116.859 120.400 0.064 0.000 1.827 16 K HA -0.093 4.241 4.320 0.024 0.000 0.124 16 K C -1.666 174.952 176.600 0.030 0.000 2.052 16 K CA 0.050 56.362 56.287 0.042 0.000 0.965 16 K CB 0.269 32.795 32.500 0.044 0.000 2.147 16 K HN -0.039 8.266 8.250 0.092 0.000 0.370 17 A N -0.709 122.147 122.820 0.060 0.000 2.322 17 A HA 0.184 4.449 4.320 -0.092 0.000 0.269 17 A C -1.562 175.985 177.584 -0.062 0.000 1.094 17 A CA 0.433 52.451 52.037 -0.032 0.000 0.807 17 A CB 0.741 19.745 19.000 0.006 0.000 1.047 17 A HN -0.377 7.845 8.150 0.121 0.000 0.487 18 T N -3.981 110.495 114.554 -0.130 0.000 2.722 18 T HA 0.235 4.538 4.350 -0.079 0.000 0.314 18 T C -2.254 172.374 174.700 -0.120 0.000 1.675 18 T CA -1.926 60.117 62.100 -0.096 0.000 1.003 18 T CB 0.290 69.127 68.868 -0.052 0.000 1.602 18 T HN -0.658 7.467 8.240 -0.191 0.000 0.496 19 P HA -0.172 4.208 4.420 -0.065 0.000 0.315 19 P C -1.431 175.838 177.300 -0.052 0.000 1.496 19 P CA 0.485 63.549 63.100 -0.059 0.000 0.738 19 P CB -1.723 29.961 31.700 -0.027 0.000 1.575 20 A N -1.338 121.437 122.820 -0.075 0.000 3.368 20 A HA 0.303 4.600 4.320 -0.039 0.000 0.211 20 A C -2.752 174.788 177.584 -0.073 0.000 1.004 20 A CA -1.279 50.725 52.037 -0.055 0.000 1.059 20 A CB -0.040 18.937 19.000 -0.038 0.000 1.298 20 A HN 0.415 8.301 8.150 -0.109 0.198 0.613 21 P HA 0.332 4.675 4.420 -0.129 0.000 0.278 21 P C -1.962 175.304 177.300 -0.055 0.000 1.266 21 P CA -1.804 61.225 63.100 -0.119 0.000 0.807 21 P CB -0.431 31.142 31.700 -0.212 0.000 1.094 22 P HA -0.135 4.273 4.420 -0.021 0.000 0.234 22 P C -0.686 176.609 177.300 -0.008 0.000 1.162 22 P CA 1.456 64.543 63.100 -0.023 0.000 0.759 22 P CB 0.062 31.749 31.700 -0.021 0.000 0.813 23 V N -3.743 116.176 119.914 0.009 0.000 3.050 23 V HA -0.023 4.101 4.120 0.007 0.000 0.223 23 V C 1.183 177.296 176.094 0.032 0.000 1.162 23 V CA 0.342 62.658 62.300 0.027 0.000 1.247 23 V CB 0.728 32.592 31.823 0.069 0.000 1.125 23 V HN -0.700 7.382 8.190 0.003 0.109 0.508 24 G N -0.772 108.066 108.800 0.063 0.000 3.024 24 G HA2 -0.349 3.658 3.960 0.079 0.000 0.339 24 G HA3 -0.349 3.626 3.960 0.026 0.000 0.339 24 G C -1.620 173.308 174.900 0.047 0.000 1.200 24 G CA 2.307 47.440 45.100 0.054 0.000 0.968 24 G HN -0.113 8.241 8.290 0.106 0.000 0.593 25 P HA -0.181 4.248 4.420 0.016 0.000 0.213 25 P C 0.140 177.443 177.300 0.006 0.000 1.170 25 P CA 1.860 64.968 63.100 0.013 0.000 0.893 25 P CB -0.271 31.432 31.700 0.004 0.000 0.784 26 A N -3.516 119.304 122.820 -0.001 0.000 2.214 26 A HA -0.214 4.095 4.320 -0.019 0.000 0.221 26 A C 0.660 178.225 177.584 -0.033 0.000 1.167 26 A CA 1.832 53.858 52.037 -0.017 0.000 0.670 26 A CB -0.320 18.669 19.000 -0.019 0.000 0.797 26 A HN -0.301 7.849 8.150 0.001 0.000 0.477 27 L N -4.470 116.740 121.223 -0.021 0.000 2.526 27 L HA 0.086 4.353 4.340 -0.121 0.000 0.210 27 L C 0.406 177.277 176.870 0.001 0.000 1.048 27 L CA 0.191 54.986 54.840 -0.075 0.000 0.852 27 L CB 1.856 43.843 42.059 -0.118 0.000 1.128 27 L HN -0.452 7.558 8.230 0.008 0.225 0.482 28 G N -1.410 107.418 108.800 0.047 0.000 2.401 28 G HA2 -0.293 3.745 3.960 0.130 0.000 0.288 28 G HA3 -0.293 3.691 3.960 0.040 0.000 0.288 28 G C -0.980 173.941 174.900 0.035 0.000 0.917 28 G CA 1.696 46.836 45.100 0.067 0.000 1.610 28 G HN 0.024 8.274 8.290 0.042 0.066 0.439 29 Q N 0.891 120.731 119.800 0.067 0.000 1.897 29 Q HA -0.045 4.293 4.340 -0.002 0.000 0.200 29 Q C 0.477 176.502 176.000 0.043 0.000 0.677 29 Q CA 0.259 56.079 55.803 0.028 0.000 0.808 29 Q CB 2.852 31.605 28.738 0.026 0.000 1.229 29 Q HN -0.204 8.182 8.270 0.193 0.000 0.421 30 H N 0.556 119.608 119.070 -0.029 0.000 3.268 30 H HA -0.041 4.557 4.556 0.071 0.000 0.213 30 H C 0.592 175.945 175.328 0.043 0.000 1.858 30 H CA 0.063 56.133 56.048 0.036 0.000 1.386 30 H CB -1.741 28.050 29.762 0.048 0.000 1.734 30 H HN -0.593 7.884 8.280 0.328 0.000 0.612 31 G N 0.992 109.655 108.800 -0.228 0.000 2.199 31 G HA2 -0.372 3.517 3.960 -0.119 0.000 0.254 31 G HA3 -0.372 3.449 3.960 -0.232 0.000 0.254 31 G C -1.164 173.547 174.900 -0.315 0.000 0.982 31 G CA -0.141 44.815 45.100 -0.239 0.000 0.632 31 G HN 0.206 8.368 8.290 -0.096 0.071 0.529 32 A N -1.939 120.615 122.820 -0.445 0.000 2.279 32 A HA -0.385 3.840 4.320 -0.159 0.000 0.262 32 A C -1.726 175.723 177.584 -0.226 0.000 1.368 32 A CA 0.608 52.498 52.037 -0.245 0.000 0.710 32 A CB -1.356 17.574 19.000 -0.117 0.000 1.160 32 A HN 0.065 7.862 8.150 -0.564 0.015 0.321 33 N N 1.603 120.205 118.700 -0.163 0.000 2.537 33 N HA 0.091 4.839 4.740 0.014 0.000 0.281 33 N C -0.675 174.963 175.510 0.214 0.000 1.097 33 N CA -0.480 52.587 53.050 0.029 0.000 0.964 33 N CB 2.962 41.450 38.487 0.002 0.000 1.588 33 N HN -0.277 8.045 8.380 -0.097 0.000 0.511 34 I N 2.066 122.725 120.570 0.148 0.000 2.726 34 I HA -0.052 4.296 4.170 0.297 0.000 0.243 34 I C 1.379 177.586 176.117 0.150 0.000 1.082 34 I CA 1.554 62.962 61.300 0.181 0.000 1.447 34 I CB 0.498 38.555 38.000 0.094 0.000 1.250 34 I HN 0.144 8.409 8.210 0.091 0.000 0.453 35 M N 0.633 120.285 119.600 0.086 0.000 2.151 35 M HA -0.409 4.094 4.480 0.038 0.000 0.256 35 M C 1.944 178.311 176.300 0.113 0.000 1.072 35 M CA 3.649 58.990 55.300 0.069 0.000 1.090 35 M CB -1.589 31.044 32.600 0.055 0.000 1.294 35 M HN 0.000 8.331 8.290 0.068 0.000 0.415 36 E N -1.859 118.420 120.200 0.132 0.000 2.086 36 E HA -0.381 4.058 4.350 0.148 0.000 0.200 36 E C 2.271 178.999 176.600 0.213 0.000 1.012 36 E CA 3.516 60.010 56.400 0.157 0.000 0.812 36 E CB -0.579 29.215 29.700 0.157 0.000 0.743 36 E HN 0.418 8.849 8.360 0.118 0.000 0.453 37 F N 0.260 120.192 119.950 -0.029 0.000 2.011 37 F HA -0.325 4.139 4.527 -0.105 0.000 0.296 37 F C 1.754 177.598 175.800 0.074 0.000 1.144 37 F CA 2.341 60.308 58.000 -0.055 0.000 1.185 37 F CB -0.403 38.525 39.000 -0.120 0.000 0.961 37 F HN -0.179 8.185 8.300 0.256 0.089 0.485 38 V N -0.389 119.505 119.914 -0.034 0.000 2.427 38 V HA -0.527 3.469 4.120 -0.207 0.000 0.248 38 V C 2.011 178.165 176.094 0.099 0.000 1.051 38 V CA 3.186 65.408 62.300 -0.130 0.000 1.048 38 V CB -0.745 30.943 31.823 -0.225 0.000 0.666 38 V HN -0.212 7.970 8.190 -0.013 0.000 0.456 39 K N 0.967 121.429 120.400 0.103 0.000 2.015 39 K HA -0.443 3.922 4.320 0.074 0.000 0.216 39 K C 2.157 178.837 176.600 0.133 0.000 1.052 39 K CA 3.144 59.493 56.287 0.103 0.000 0.937 39 K CB -0.546 32.015 32.500 0.102 0.000 0.719 39 K HN 0.858 9.020 8.250 0.097 0.147 0.446 40 A N -2.566 120.369 122.820 0.191 0.000 1.972 40 A HA -0.220 4.173 4.320 0.122 0.000 0.219 40 A C 2.261 179.958 177.584 0.188 0.000 1.169 40 A CA 2.700 54.849 52.037 0.186 0.000 0.635 40 A CB -0.784 18.364 19.000 0.248 0.000 0.810 40 A HN -0.216 8.066 8.150 0.220 0.000 0.446 41 F N -0.651 119.353 119.950 0.090 0.000 2.016 41 F HA -0.454 4.109 4.527 0.059 0.000 0.290 41 F C 1.872 177.674 175.800 0.002 0.000 1.166 41 F CA 3.897 61.924 58.000 0.044 0.000 1.156 41 F CB 0.069 39.062 39.000 -0.013 0.000 0.995 41 F HN -0.232 8.188 8.300 0.405 0.122 0.477 42 N N 0.276 119.086 118.700 0.183 0.000 2.182 42 N HA -0.424 4.354 4.740 0.063 0.000 0.192 42 N C 2.394 177.900 175.510 -0.005 0.000 1.007 42 N CA 3.129 56.216 53.050 0.062 0.000 0.873 42 N CB -0.406 38.117 38.487 0.060 0.000 0.998 42 N HN 0.257 8.722 8.380 0.274 0.080 0.436 43 A N -1.584 121.242 122.820 0.009 0.000 1.969 43 A HA -0.158 4.160 4.320 -0.004 0.000 0.218 43 A C 1.686 179.238 177.584 -0.053 0.000 1.169 43 A CA 2.737 54.770 52.037 -0.007 0.000 0.635 43 A CB -0.622 18.391 19.000 0.022 0.000 0.810 43 A HN 0.347 8.397 8.150 0.051 0.131 0.445 44 A N -1.660 121.094 122.820 -0.110 0.000 1.901 44 A HA -0.016 4.238 4.320 -0.111 0.000 0.210 44 A C 1.718 179.180 177.584 -0.204 0.000 1.208 44 A CA 2.827 54.766 52.037 -0.163 0.000 0.644 44 A CB -0.087 18.780 19.000 -0.222 0.000 0.863 44 A HN 0.608 8.528 8.150 -0.115 0.161 0.454 45 T N -1.824 112.548 114.554 -0.303 0.000 2.803 45 T HA -0.412 3.790 4.350 -0.247 0.000 0.269 45 T C 1.813 176.443 174.700 -0.117 0.000 1.052 45 T CA 3.759 65.711 62.100 -0.247 0.000 1.136 45 T CB 0.018 68.721 68.868 -0.275 0.000 0.864 45 T HN 0.222 8.114 8.240 -0.396 0.110 0.467 46 A N 0.232 123.000 122.820 -0.086 0.000 1.898 46 A HA -0.171 4.127 4.320 -0.037 0.000 0.214 46 A C 1.466 179.022 177.584 -0.047 0.000 1.183 46 A CA 2.265 54.275 52.037 -0.046 0.000 0.622 46 A CB -0.606 18.378 19.000 -0.026 0.000 0.824 46 A HN -0.075 7.887 8.150 -0.097 0.130 0.444 47 N N -1.491 117.176 118.700 -0.055 0.000 2.348 47 N HA -0.229 4.491 4.740 -0.034 0.000 0.185 47 N C 1.166 176.646 175.510 -0.051 0.000 1.019 47 N CA 2.491 55.513 53.050 -0.047 0.000 0.880 47 N CB 0.379 38.836 38.487 -0.051 0.000 0.965 47 N HN -0.412 7.750 8.380 -0.066 0.179 0.437 48 M N -6.009 113.552 119.600 -0.065 0.000 2.961 48 M HA 0.414 4.865 4.480 -0.048 0.000 0.224 48 M C 0.618 176.890 176.300 -0.046 0.000 1.418 48 M CA 0.764 56.029 55.300 -0.058 0.000 1.341 48 M CB 1.909 34.463 32.600 -0.077 0.000 1.087 48 M HN -0.082 8.000 8.290 -0.081 0.159 0.554 49 G N -2.502 106.268 108.800 -0.051 0.000 2.586 49 G HA2 -0.012 3.932 3.960 -0.026 0.000 0.105 49 G HA3 -0.012 3.933 3.960 -0.025 0.000 0.105 49 G C -3.277 171.606 174.900 -0.028 0.000 1.129 49 G CA 0.206 45.287 45.100 -0.032 0.000 1.127 49 G HN -0.169 8.005 8.290 -0.071 0.074 0.532 50 D N -1.598 118.794 120.400 -0.014 0.000 2.457 50 D HA 0.312 5.046 4.640 0.002 -0.092 0.240 50 D C -1.772 174.534 176.300 0.010 0.000 1.041 50 D CA -1.527 52.474 54.000 0.002 0.000 0.861 50 D CB 2.737 43.543 40.800 0.009 0.000 1.394 50 D HN -0.087 8.276 8.370 -0.011 0.000 0.473 51 A N -0.722 122.116 122.820 0.031 0.000 3.828 51 A HA 0.180 4.523 4.320 0.039 0.000 0.260 51 A C -2.412 175.222 177.584 0.083 0.000 0.983 51 A CA 0.128 52.191 52.037 0.044 0.000 0.549 51 A CB 1.742 20.758 19.000 0.027 0.000 1.718 51 A HN 0.192 8.300 8.150 0.045 0.069 0.841 52 I N -1.974 118.653 120.570 0.096 0.000 2.692 52 I HA 0.880 5.392 4.170 0.183 -0.232 0.293 52 I C -1.746 174.468 176.117 0.162 0.000 1.200 52 I CA -1.018 60.364 61.300 0.138 0.000 1.036 52 I CB 4.579 42.637 38.000 0.096 0.000 1.258 52 I HN -0.024 8.233 8.210 0.078 0.000 0.421 53 V N 3.957 124.017 119.914 0.242 0.000 2.686 53 V HA 0.408 4.637 4.120 0.182 0.000 0.306 53 V C -2.760 173.475 176.094 0.235 0.000 1.065 53 V CA -3.564 58.884 62.300 0.247 0.000 0.894 53 V CB 2.993 35.010 31.823 0.322 0.000 1.004 53 V HN 1.152 9.394 8.190 0.295 0.125 0.424 54 P HA 0.067 4.635 4.420 0.109 -0.083 0.274 54 P C -1.138 176.274 177.300 0.187 0.000 1.291 54 P CA -0.631 62.548 63.100 0.131 0.000 0.815 54 P CB -1.087 30.654 31.700 0.068 0.000 0.897 55 V N 0.352 120.392 119.914 0.209 0.000 2.583 55 V HA 0.062 4.491 4.120 0.515 0.000 0.287 55 V C -0.753 175.435 176.094 0.158 0.000 1.051 55 V CA -0.513 61.979 62.300 0.320 0.000 1.010 55 V CB 0.981 32.978 31.823 0.291 0.000 0.988 55 V HN 0.560 8.819 8.190 0.158 0.026 0.478 56 E N 4.556 124.906 120.200 0.250 0.000 3.651 56 E HA 0.209 4.719 4.350 -0.013 -0.167 0.220 56 E C -0.924 175.678 176.600 0.004 0.000 1.222 56 E CA -1.950 54.502 56.400 0.087 0.000 1.114 56 E CB -0.278 29.491 29.700 0.115 0.000 1.278 56 E HN 0.171 8.890 8.360 0.598 0.000 0.412 57 I N 3.973 124.255 120.570 -0.479 0.000 2.577 57 I HA -0.188 3.347 4.170 -1.057 0.000 0.299 57 I C -0.526 175.450 176.117 -0.236 0.000 1.157 57 I CA 0.396 61.187 61.300 -0.848 0.000 1.418 57 I CB -1.214 36.041 38.000 -1.242 0.000 1.467 57 I HN -0.040 7.810 8.210 -0.483 0.071 0.624 58 T N 9.500 124.063 114.554 0.016 0.000 2.825 58 T HA -0.139 4.225 4.350 0.023 0.000 0.270 58 T C -0.705 174.106 174.700 0.184 0.000 0.919 58 T CA 0.911 63.073 62.100 0.104 0.000 1.159 58 T CB -0.963 68.032 68.868 0.213 0.000 0.889 58 T HN 0.017 8.327 8.240 0.141 0.015 0.565 59 I N 6.721 127.347 120.570 0.093 0.000 2.498 59 I HA 0.686 5.242 4.170 0.266 -0.226 0.301 59 I C -1.073 175.174 176.117 0.216 0.000 0.984 59 I CA -1.234 60.176 61.300 0.183 0.000 1.204 59 I CB 3.164 41.202 38.000 0.063 0.000 1.362 59 I HN 0.854 8.938 8.210 -0.014 0.117 0.471 60 Y N 3.902 124.212 120.300 0.016 0.000 2.393 60 Y HA 0.292 4.937 4.550 0.002 -0.093 0.341 60 Y C 0.664 176.575 175.900 0.019 0.000 0.988 60 Y CA -1.305 56.800 58.100 0.009 0.000 1.078 60 Y CB 2.002 40.464 38.460 0.002 0.000 1.203 60 Y HN 0.438 8.964 8.280 0.410 0.000 0.453 61 A N 5.464 128.350 122.820 0.110 0.000 1.997 61 A HA -0.413 3.942 4.320 0.057 0.000 0.221 61 A C 0.670 178.309 177.584 0.092 0.000 1.172 61 A CA 2.932 55.012 52.037 0.072 0.000 0.645 61 A CB -0.632 18.388 19.000 0.034 0.000 0.813 61 A HN 0.805 8.979 8.150 0.041 0.000 0.454 62 D N -3.399 117.073 120.400 0.120 0.000 2.417 62 D HA -0.198 4.480 4.640 0.063 0.000 0.225 62 D C -0.238 176.112 176.300 0.083 0.000 0.983 62 D CA 0.516 54.568 54.000 0.086 0.000 0.949 62 D CB -0.272 40.575 40.800 0.078 0.000 0.879 62 D HN -0.088 8.359 8.370 0.167 0.023 0.520 63 R N -2.242 118.324 120.500 0.110 0.000 2.979 63 R HA -0.387 4.039 4.340 0.143 0.000 0.272 63 R C -2.060 174.340 176.300 0.167 0.000 0.981 63 R CA 0.841 57.017 56.100 0.126 0.000 0.653 63 R CB -2.085 28.262 30.300 0.080 0.000 1.397 63 R HN 0.044 8.093 8.270 0.125 0.296 0.416 64 S N -1.548 114.273 115.700 0.202 0.000 2.541 64 S HA 0.248 4.841 4.470 0.204 0.000 0.271 64 S C -2.329 172.399 174.600 0.214 0.000 1.133 64 S CA -1.130 57.163 58.200 0.155 0.000 0.876 64 S CB 3.002 66.193 63.200 -0.015 0.000 1.105 64 S HN -0.423 8.016 8.310 0.214 0.000 0.470 65 F N 1.034 121.021 119.950 0.062 0.000 2.513 65 F HA 0.518 5.152 4.527 -0.002 -0.109 0.358 65 F C -1.545 174.306 175.800 0.086 0.000 1.118 65 F CA -2.855 55.141 58.000 -0.006 0.000 1.037 65 F CB 1.153 40.027 39.000 -0.209 0.000 1.276 65 F HN -0.053 7.982 8.300 -0.441 0.000 0.446 66 T N 2.568 117.157 114.554 0.058 0.000 2.749 66 T HA 0.344 4.659 4.350 -0.059 0.000 0.287 66 T C -1.556 173.357 174.700 0.355 0.000 0.970 66 T CA -0.697 61.447 62.100 0.074 0.000 0.980 66 T CB 0.695 69.565 68.868 0.002 0.000 0.924 66 T HN 0.789 9.008 8.240 0.132 0.100 0.456 67 F N 4.667 124.645 119.950 0.047 0.000 2.780 67 F HA 0.237 4.807 4.527 0.071 0.000 0.320 67 F C -2.970 172.903 175.800 0.122 0.000 1.118 67 F CA -0.021 58.031 58.000 0.087 0.000 0.964 67 F CB 0.459 39.514 39.000 0.092 0.000 1.249 67 F HN 0.051 8.536 8.300 0.307 0.000 0.455 68 V N 2.917 122.550 119.914 -0.467 0.000 2.934 68 V HA 0.129 3.643 4.120 -1.010 0.000 0.254 68 V C -1.504 174.472 176.094 -0.197 0.000 0.984 68 V CA 0.044 62.017 62.300 -0.546 0.000 0.938 68 V CB 1.232 32.886 31.823 -0.282 0.000 1.046 68 V HN -0.065 8.056 8.190 -0.116 0.000 0.505 69 T N 4.288 118.769 114.554 -0.122 0.000 2.907 69 T HA 0.125 4.570 4.350 0.158 0.000 0.284 69 T C -1.069 173.662 174.700 0.052 0.000 1.004 69 T CA -1.283 60.873 62.100 0.095 0.000 1.063 69 T CB 0.846 69.835 68.868 0.200 0.000 0.992 69 T HN -0.136 7.955 8.240 -0.248 0.000 0.483 70 K N 6.458 126.895 120.400 0.063 0.000 2.471 70 K HA 0.308 4.588 4.320 -0.066 0.000 0.252 70 K C -1.678 174.934 176.600 0.020 0.000 0.938 70 K CA -0.741 55.535 56.287 -0.019 0.000 0.796 70 K CB 2.306 34.763 32.500 -0.071 0.000 1.161 70 K HN 0.009 8.229 8.250 0.121 0.102 0.425 71 T N -0.067 114.493 114.554 0.011 0.000 0.541 71 T HA -0.202 4.160 4.350 0.021 0.000 0.774 71 T C -2.218 172.542 174.700 0.100 0.000 0.992 71 T CA 0.097 62.218 62.100 0.036 0.000 4.077 71 T CB -0.974 67.900 68.868 0.009 0.000 2.303 71 T HN 0.256 8.478 8.240 -0.030 0.000 0.398 72 P HA 0.103 4.706 4.420 0.114 -0.115 0.274 72 P C -1.411 175.977 177.300 0.147 0.000 1.248 72 P CA -0.672 62.493 63.100 0.109 0.000 0.827 72 P CB -1.054 30.693 31.700 0.078 0.000 0.972 73 P HA -0.334 4.158 4.420 0.119 0.000 0.274 73 P C -0.121 177.335 177.300 0.259 0.000 1.224 73 P CA 1.485 64.674 63.100 0.148 0.000 0.803 73 P CB 0.004 31.748 31.700 0.074 0.000 0.876 74 A N -0.364 122.700 122.820 0.406 0.000 1.444 74 A HA -0.486 4.131 4.320 0.496 0.000 0.359 74 A C 1.856 179.564 177.584 0.207 0.000 1.627 74 A CA 2.875 55.134 52.037 0.371 0.000 1.086 74 A CB -1.831 17.261 19.000 0.154 0.000 1.473 74 A HN 0.331 8.671 8.150 0.316 0.000 0.720 75 S N 1.144 116.909 115.700 0.108 0.000 2.444 75 S HA -0.400 4.097 4.470 -0.060 -0.062 0.244 75 S C 2.281 176.853 174.600 -0.045 0.000 1.025 75 S CA 2.822 61.023 58.200 0.000 0.000 0.995 75 S CB -0.149 63.071 63.200 0.033 0.000 0.781 75 S HN 0.239 8.605 8.310 0.117 0.014 0.496 76 Y N -1.082 119.223 120.300 0.008 0.000 2.173 76 Y HA -0.325 4.516 4.550 0.008 -0.286 0.282 76 Y C 0.976 176.872 175.900 -0.006 0.000 1.192 76 Y CA 1.870 59.975 58.100 0.009 0.000 1.176 76 Y CB -0.920 37.556 38.460 0.027 0.000 0.969 76 Y HN -0.254 8.101 8.280 0.432 0.184 0.519 77 L N -5.829 114.682 121.223 -1.187 0.000 3.227 77 L HA 0.339 4.429 4.340 -0.416 0.000 0.287 77 L C 0.310 176.872 176.870 -0.513 0.000 1.161 77 L CA 0.218 54.586 54.840 -0.787 0.000 1.048 77 L CB 1.441 42.949 42.059 -0.920 0.000 1.541 77 L HN -0.021 7.206 8.230 -1.650 0.013 0.590 78 I N 1.029 121.298 120.570 -0.501 0.000 2.335 78 I HA -0.588 3.456 4.170 -0.210 0.000 0.251 78 I C 1.430 177.455 176.117 -0.153 0.000 1.129 78 I CA 4.517 65.677 61.300 -0.233 0.000 1.402 78 I CB -0.347 37.576 38.000 -0.129 0.000 1.069 78 I HN 0.573 8.210 8.210 -0.677 0.166 0.424 79 R N -2.011 118.399 120.500 -0.149 0.000 2.096 79 R HA -0.423 3.876 4.340 -0.068 0.000 0.240 79 R C 2.204 178.449 176.300 -0.093 0.000 1.139 79 R CA 3.623 59.666 56.100 -0.095 0.000 0.952 79 R CB -0.545 29.704 30.300 -0.085 0.000 0.854 79 R HN -0.592 7.436 8.270 -0.187 0.130 0.436 80 K N -0.817 119.513 120.400 -0.117 0.000 1.978 80 K HA -0.266 4.009 4.320 -0.074 0.000 0.214 80 K C 2.208 178.760 176.600 -0.079 0.000 1.049 80 K CA 2.743 58.974 56.287 -0.093 0.000 0.939 80 K CB -0.488 31.949 32.500 -0.105 0.000 0.721 80 K HN -0.731 7.348 8.250 -0.154 0.078 0.441 81 A N -2.224 120.539 122.820 -0.095 0.000 2.234 81 A HA -0.181 4.106 4.320 -0.054 0.000 0.216 81 A C 1.026 178.581 177.584 -0.049 0.000 1.167 81 A CA 2.071 54.067 52.037 -0.068 0.000 0.698 81 A CB -0.623 18.330 19.000 -0.079 0.000 0.779 81 A HN -0.473 7.599 8.150 -0.129 0.000 0.475 82 A N -1.636 121.152 122.820 -0.054 0.000 1.858 82 A HA -0.135 4.154 4.320 -0.025 0.016 0.215 82 A C 0.817 178.386 177.584 -0.025 0.000 1.320 82 A CA 1.591 53.607 52.037 -0.035 0.000 0.601 82 A CB 0.682 19.659 19.000 -0.039 0.000 0.976 82 A HN -0.165 7.780 8.150 -0.071 0.163 0.470 83 G N -4.186 104.597 108.800 -0.028 0.000 4.990 83 G HA2 0.042 3.989 3.960 -0.022 0.000 0.221 83 G HA3 0.042 4.043 3.960 -0.017 -0.052 0.221 83 G C -1.370 173.515 174.900 -0.024 0.000 0.986 83 G CA 0.359 45.445 45.100 -0.022 0.000 1.002 83 G HN -0.602 7.668 8.290 -0.035 0.000 0.531 84 L N 1.343 122.548 121.223 -0.031 0.000 2.325 84 L HA 0.026 4.350 4.340 -0.026 0.000 0.284 84 L C -0.631 176.223 176.870 -0.028 0.000 1.089 84 L CA 0.790 55.612 54.840 -0.030 0.000 0.836 84 L CB -0.992 41.045 42.059 -0.038 0.000 1.184 84 L HN -0.749 7.459 8.230 -0.036 0.000 0.444 85 E N 4.615 124.802 120.200 -0.023 0.000 2.552 85 E HA 0.027 4.364 4.350 -0.021 0.000 0.189 85 E C 0.617 177.208 176.600 -0.016 0.000 0.970 85 E CA 0.213 56.601 56.400 -0.020 0.000 1.571 85 E CB 1.751 31.439 29.700 -0.019 0.000 2.223 85 E HN 0.464 8.812 8.360 -0.021 0.000 1.018 86 K N -1.270 119.121 120.400 -0.015 0.000 11.112 86 K HA -0.401 3.912 4.320 -0.011 0.000 0.520 86 K C 0.185 176.780 176.600 -0.009 0.000 0.409 86 K CA 1.561 57.841 56.287 -0.011 0.000 1.888 86 K CB -0.768 31.726 32.500 -0.010 0.000 0.791 86 K HN 0.159 8.399 8.250 -0.017 0.000 1.246 87 G N -2.102 106.695 108.800 -0.006 0.000 2.549 87 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.404 87 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.404 87 G C -2.140 172.765 174.900 0.009 0.000 1.292 87 G CA -0.346 44.753 45.100 -0.002 0.000 0.935 87 G HN -0.077 8.196 8.290 -0.006 0.014 0.512 88 A N 0.010 122.843 122.820 0.020 0.000 1.758 88 A HA 0.106 4.450 4.320 0.040 0.000 0.172 88 A C -0.746 176.892 177.584 0.090 0.000 1.924 88 A CA 0.327 52.393 52.037 0.049 0.000 1.449 88 A CB 1.054 20.087 19.000 0.055 0.000 1.075 88 A HN 0.334 8.492 8.150 0.013 0.000 0.777 89 H N 1.399 120.466 119.070 -0.005 0.000 2.725 89 H HA 0.298 4.852 4.556 -0.004 0.000 0.283 89 H C -1.479 173.847 175.328 -0.004 0.000 1.110 89 H CA -0.426 55.619 56.048 -0.004 0.000 1.289 89 H CB -0.849 28.911 29.762 -0.004 0.000 1.400 89 H HN 0.037 8.401 8.280 0.140 0.000 0.493 90 K N 5.472 125.659 120.400 -0.354 0.000 2.340 90 K HA 0.329 4.502 4.320 -0.246 0.000 0.244 90 K C -1.665 174.733 176.600 -0.336 0.000 0.973 90 K CA -2.971 53.147 56.287 -0.283 0.000 0.828 90 K CB 1.029 33.452 32.500 -0.129 0.000 1.226 90 K HN -0.047 8.045 8.250 -0.263 0.000 0.437 91 P HA -0.106 4.210 4.420 -0.174 0.000 0.226 91 P C -0.916 176.318 177.300 -0.111 0.000 1.146 91 P CA 0.052 63.060 63.100 -0.154 0.000 0.773 91 P CB 0.557 32.204 31.700 -0.087 0.000 0.772 92 G N -0.228 108.509 108.800 -0.105 0.000 2.582 92 G HA2 -0.250 3.671 3.960 -0.065 0.000 0.222 92 G HA3 -0.250 3.675 3.960 -0.058 0.000 0.222 92 G C -1.500 173.372 174.900 -0.047 0.000 1.311 92 G CA -0.602 44.458 45.100 -0.067 0.000 0.915 92 G HN -0.360 7.776 8.290 -0.122 0.081 0.528 93 R N -1.027 119.453 120.500 -0.034 0.000 2.690 93 R HA -0.306 4.021 4.340 -0.021 0.000 0.306 93 R C -1.353 174.933 176.300 -0.024 0.000 0.979 93 R CA 0.351 56.435 56.100 -0.025 0.000 0.761 93 R CB -1.043 29.242 30.300 -0.025 0.000 2.077 93 R HN 0.278 8.530 8.270 -0.031 0.000 0.486 94 E N 0.136 120.324 120.200 -0.021 0.000 2.368 94 E HA 0.249 4.589 4.350 -0.016 0.000 0.267 94 E C -1.549 175.043 176.600 -0.014 0.000 1.216 94 E CA -0.506 55.883 56.400 -0.018 0.000 0.891 94 E CB 1.649 31.335 29.700 -0.023 0.000 1.524 94 E HN -0.420 7.929 8.360 -0.019 0.000 0.445 95 K N -0.641 119.752 120.400 -0.013 0.000 2.454 95 K HA 0.393 4.707 4.320 -0.010 0.000 0.279 95 K C -1.968 174.626 176.600 -0.010 0.000 1.020 95 K CA -0.871 55.410 56.287 -0.010 0.000 0.850 95 K CB 2.145 34.641 32.500 -0.007 0.000 1.529 95 K HN 0.008 8.250 8.250 -0.013 0.000 0.390 96 V N -0.156 119.753 119.914 -0.009 0.000 2.962 96 V HA 0.154 4.379 4.120 -0.013 -0.113 0.313 96 V C -0.245 175.844 176.094 -0.009 0.000 1.099 96 V CA -0.959 61.334 62.300 -0.011 0.000 0.971 96 V CB 2.342 34.158 31.823 -0.012 0.000 1.028 96 V HN -0.019 8.167 8.190 -0.007 0.000 0.430 97 G N 2.878 111.671 108.800 -0.012 0.000 2.401 97 G HA2 -0.331 3.619 3.960 -0.016 0.000 0.283 97 G HA3 -0.331 3.625 3.960 -0.007 0.000 0.283 97 G C -1.339 173.559 174.900 -0.003 0.000 1.117 97 G CA 0.050 45.144 45.100 -0.010 0.000 1.051 97 G HN 0.296 8.530 8.290 -0.016 0.047 0.510 98 R N 0.027 120.525 120.500 -0.004 0.000 2.483 98 R HA 0.779 5.334 4.340 0.013 -0.207 0.303 98 R C -1.225 175.080 176.300 0.008 0.000 0.987 98 R CA -1.016 55.088 56.100 0.006 0.000 0.881 98 R CB 2.917 33.221 30.300 0.006 0.000 1.177 98 R HN 0.007 8.177 8.270 -0.010 0.093 0.451 99 I N -0.996 119.586 120.570 0.020 0.000 3.205 99 I HA 0.646 5.054 4.170 0.004 -0.235 0.310 99 I C -0.857 175.292 176.117 0.054 0.000 1.089 99 I CA -2.720 58.592 61.300 0.020 0.000 1.023 99 I CB 2.568 40.575 38.000 0.012 0.000 1.269 99 I HN 0.864 8.987 8.210 0.028 0.104 0.512 100 T N -4.066 110.524 114.554 0.060 0.000 2.924 100 T HA 0.166 4.677 4.350 0.132 -0.082 0.291 100 T C 0.524 175.331 174.700 0.177 0.000 1.045 100 T CA -2.518 59.650 62.100 0.113 0.000 1.015 100 T CB 2.985 71.902 68.868 0.082 0.000 1.103 100 T HN -0.194 8.064 8.240 0.030 0.000 0.496 101 W N 4.555 125.852 121.300 -0.004 0.000 2.277 101 W HA -0.539 4.121 4.660 0.000 0.000 0.330 101 W C 1.009 177.528 176.519 0.000 0.000 1.263 101 W CA 3.765 61.109 57.345 -0.001 0.000 1.211 101 W CB -0.218 29.241 29.460 -0.000 0.000 1.167 101 W HN 0.652 9.052 8.180 0.367 0.000 0.459 102 E N -1.712 118.509 120.200 0.035 0.000 2.049 102 E HA -0.521 3.700 4.350 -0.216 0.000 0.198 102 E C 2.100 178.625 176.600 -0.125 0.000 1.007 102 E CA 3.025 59.364 56.400 -0.101 0.000 0.809 102 E CB -0.919 28.784 29.700 0.005 0.000 0.749 102 E HN 0.271 8.764 8.360 0.222 0.000 0.450 103 Q N -1.803 117.962 119.800 -0.058 0.000 2.133 103 Q HA -0.346 3.961 4.340 -0.056 0.000 0.208 103 Q C 2.778 178.717 176.000 -0.102 0.000 0.991 103 Q CA 3.006 58.772 55.803 -0.061 0.000 0.867 103 Q CB -0.145 28.574 28.738 -0.031 0.000 0.911 103 Q HN -0.574 7.691 8.270 -0.008 0.000 0.417 104 V N -3.900 115.931 119.914 -0.138 0.000 2.667 104 V HA -0.250 3.805 4.120 -0.108 0.000 0.252 104 V C 0.967 176.918 176.094 -0.238 0.000 1.065 104 V CA 2.862 65.061 62.300 -0.167 0.000 1.083 104 V CB -0.956 30.759 31.823 -0.179 0.000 0.692 104 V HN 0.023 8.141 8.190 -0.119 0.000 0.468 105 L N 1.614 122.637 121.223 -0.334 0.000 1.950 105 L HA -0.429 3.702 4.340 -0.349 0.000 0.210 105 L C 2.444 179.216 176.870 -0.163 0.000 1.079 105 L CA 3.389 58.039 54.840 -0.316 0.000 0.754 105 L CB -1.255 40.589 42.059 -0.358 0.000 0.889 105 L HN -0.207 7.655 8.230 -0.357 0.154 0.433 106 E N -0.601 119.526 120.200 -0.121 0.000 2.108 106 E HA -0.387 3.929 4.350 -0.056 0.000 0.203 106 E C 2.751 179.326 176.600 -0.041 0.000 1.022 106 E CA 3.164 59.526 56.400 -0.065 0.000 0.823 106 E CB -0.586 29.085 29.700 -0.047 0.000 0.744 106 E HN -0.417 8.019 8.360 -0.132 -0.154 0.456 107 I N -3.429 117.114 120.570 -0.045 0.000 2.361 107 I HA -0.352 3.844 4.170 0.043 0.000 0.251 107 I C 1.305 177.434 176.117 0.020 0.000 1.133 107 I CA 3.337 64.640 61.300 0.005 0.000 1.413 107 I CB 0.033 38.020 38.000 -0.021 0.000 1.073 107 I HN -0.351 7.817 8.210 -0.072 -0.001 0.424 108 A N -2.210 120.586 122.820 -0.040 0.000 2.044 108 A HA -0.118 4.200 4.320 -0.003 0.000 0.213 108 A C 0.969 178.528 177.584 -0.042 0.000 1.169 108 A CA 1.473 53.486 52.037 -0.040 0.000 0.724 108 A CB 0.430 19.375 19.000 -0.092 0.000 0.840 108 A HN 0.055 7.899 8.150 -0.086 0.255 0.463 109 K N -0.701 119.666 120.400 -0.055 0.000 1.965 109 K HA -0.338 3.955 4.320 -0.046 0.000 0.218 109 K C 2.545 179.133 176.600 -0.019 0.000 1.048 109 K CA 3.038 59.300 56.287 -0.042 0.000 0.960 109 K CB -0.436 32.037 32.500 -0.045 0.000 0.732 109 K HN 0.535 8.500 8.250 -0.071 0.243 0.444 110 Q N -2.743 117.052 119.800 -0.008 0.000 2.290 110 Q HA -0.299 4.041 4.340 -0.001 0.000 0.211 110 Q C 1.023 177.023 176.000 0.001 0.000 0.991 110 Q CA 2.309 58.114 55.803 0.002 0.000 0.893 110 Q CB -0.863 27.885 28.738 0.017 0.000 0.913 110 Q HN -0.388 7.876 8.270 -0.010 0.000 0.428 111 K N -3.438 116.963 120.400 0.002 0.000 2.504 111 K HA -0.106 4.207 4.320 -0.012 0.000 0.195 111 K C 0.322 176.915 176.600 -0.011 0.000 1.036 111 K CA 0.812 57.096 56.287 -0.005 0.000 0.984 111 K CB 0.232 32.735 32.500 0.006 0.000 0.788 111 K HN -0.267 7.833 8.250 0.003 0.151 0.488 112 M N -3.895 115.697 119.600 -0.012 0.000 2.952 112 M HA 0.523 4.996 4.480 -0.011 0.000 0.259 112 M C -2.487 173.807 176.300 -0.010 0.000 1.306 112 M CA -2.268 53.024 55.300 -0.012 0.000 0.626 112 M CB -0.397 32.194 32.600 -0.015 0.000 1.423 112 M HN 0.251 8.311 8.290 -0.013 0.222 0.459 113 P HA -0.018 4.398 4.420 -0.006 0.000 0.217 113 P C -0.274 177.023 177.300 -0.005 0.000 1.151 113 P CA 1.686 64.782 63.100 -0.006 0.000 0.828 113 P CB 0.497 32.193 31.700 -0.006 0.000 0.788 114 D N -7.633 112.763 120.400 -0.006 0.000 3.691 114 D HA -0.119 4.519 4.640 -0.003 0.000 0.377 114 D C 0.135 176.432 176.300 -0.005 0.000 0.761 114 D CA 0.466 54.464 54.000 -0.004 0.000 0.869 114 D CB -0.568 40.229 40.800 -0.004 0.000 1.713 114 D HN -0.204 8.162 8.370 -0.007 0.000 0.229 115 L N -0.851 120.368 121.223 -0.006 0.000 1.934 115 L HA -0.314 4.022 4.340 -0.007 0.000 0.227 115 L C 0.732 177.600 176.870 -0.004 0.000 1.084 115 L CA 2.511 57.347 54.840 -0.006 0.000 0.790 115 L CB -0.238 41.816 42.059 -0.008 0.000 0.896 115 L HN 0.029 8.254 8.230 -0.007 0.000 0.437 116 N N -6.883 111.815 118.700 -0.003 0.000 1.921 116 N HA 0.014 4.754 4.740 -0.000 0.000 0.237 116 N C -0.240 175.271 175.510 0.001 0.000 1.352 116 N CA 0.072 53.121 53.050 -0.000 0.000 0.805 116 N CB 1.479 39.967 38.487 0.000 0.000 1.159 116 N HN -0.034 8.344 8.380 -0.003 0.000 0.473 117 T N 0.271 114.826 114.554 0.000 0.000 2.895 117 T HA 0.120 4.473 4.350 0.005 0.000 0.386 117 T C -0.381 174.321 174.700 0.003 0.000 1.112 117 T CA 1.084 63.185 62.100 0.002 0.000 1.070 117 T CB 0.831 69.698 68.868 -0.001 0.000 1.319 117 T HN -0.224 8.016 8.240 -0.002 0.000 0.519 118 T N -1.717 112.840 114.554 0.004 0.000 3.908 118 T HA -0.066 4.286 4.350 0.003 0.000 0.282 118 T C -1.914 172.791 174.700 0.007 0.000 0.854 118 T CA 0.588 62.692 62.100 0.005 0.000 1.194 118 T CB 0.871 69.744 68.868 0.008 0.000 0.975 118 T HN 0.163 8.405 8.240 0.004 0.000 0.426 119 D N 3.227 123.635 120.400 0.014 0.000 2.382 119 D HA 0.129 4.782 4.640 0.022 0.000 0.245 119 D C 1.569 177.879 176.300 0.016 0.000 1.120 119 D CA 0.149 54.163 54.000 0.022 0.000 0.890 119 D CB 0.742 41.563 40.800 0.035 0.000 1.201 119 D HN -0.190 8.190 8.370 0.016 0.000 0.433 120 L N 4.667 125.898 121.223 0.014 0.000 2.261 120 L HA -0.326 3.987 4.340 -0.045 0.000 0.216 120 L C 2.063 178.927 176.870 -0.010 0.000 1.114 120 L CA 2.602 57.429 54.840 -0.021 0.000 0.777 120 L CB 0.470 42.513 42.059 -0.026 0.000 0.910 120 L HN 0.436 8.681 8.230 0.024 0.000 0.440 121 E N -1.084 119.157 120.200 0.068 0.000 2.153 121 E HA -0.305 4.182 4.350 0.229 0.000 0.194 121 E C 1.457 178.107 176.600 0.082 0.000 0.988 121 E CA 3.098 59.579 56.400 0.135 0.000 0.811 121 E CB -0.111 29.675 29.700 0.143 0.000 0.746 121 E HN 0.480 8.838 8.360 0.071 0.045 0.466 122 A N 0.019 122.866 122.820 0.044 0.000 1.824 122 A HA -0.311 4.037 4.320 0.045 0.000 0.215 122 A C 1.360 178.950 177.584 0.010 0.000 1.244 122 A CA 2.956 55.012 52.037 0.032 0.000 0.604 122 A CB -0.881 18.132 19.000 0.022 0.000 0.900 122 A HN -0.425 7.627 8.150 0.037 0.120 0.455 123 A N -1.645 121.169 122.820 -0.011 0.000 1.927 123 A HA -0.451 3.861 4.320 -0.014 0.000 0.220 123 A C 1.472 179.020 177.584 -0.061 0.000 1.185 123 A CA 2.906 54.925 52.037 -0.029 0.000 0.639 123 A CB -0.867 18.110 19.000 -0.040 0.000 0.820 123 A HN -0.122 8.023 8.150 -0.008 0.000 0.451 124 A N -1.032 121.723 122.820 -0.109 0.000 1.842 124 A HA -0.464 3.663 4.320 -0.322 0.000 0.217 124 A C 1.746 179.280 177.584 -0.083 0.000 1.206 124 A CA 2.796 54.691 52.037 -0.237 0.000 0.630 124 A CB -0.995 17.765 19.000 -0.400 0.000 0.839 124 A HN 0.148 8.135 8.150 -0.088 0.110 0.447 125 R N -1.663 118.866 120.500 0.047 0.000 2.153 125 R HA -0.437 4.004 4.340 0.169 0.000 0.252 125 R C 2.298 178.631 176.300 0.054 0.000 1.158 125 R CA 3.035 59.198 56.100 0.105 0.000 0.975 125 R CB -0.082 30.283 30.300 0.108 0.000 0.871 125 R HN -0.426 7.889 8.270 0.076 0.000 0.450 126 M N -0.575 119.040 119.600 0.025 0.000 2.315 126 M HA -0.382 4.117 4.480 0.032 0.000 0.264 126 M C 2.325 178.639 176.300 0.023 0.000 1.075 126 M CA 3.512 58.826 55.300 0.023 0.000 1.093 126 M CB -0.322 32.285 32.600 0.012 0.000 1.251 126 M HN -0.259 7.927 8.290 0.014 0.112 0.449 127 I N -0.478 120.094 120.570 0.004 0.000 2.087 127 I HA -0.460 3.735 4.170 0.043 0.000 0.240 127 I C 2.695 178.817 176.117 0.009 0.000 1.054 127 I CA 2.884 64.189 61.300 0.009 0.000 1.311 127 I CB -2.010 35.973 38.000 -0.028 0.000 1.024 127 I HN -0.074 8.127 8.210 -0.014 0.000 0.402 128 A N -1.397 121.421 122.820 -0.004 0.000 1.821 128 A HA -0.185 4.164 4.320 0.048 0.000 0.215 128 A C 2.107 179.738 177.584 0.078 0.000 1.214 128 A CA 3.447 55.518 52.037 0.056 0.000 0.608 128 A CB -1.032 18.050 19.000 0.137 0.000 0.862 128 A HN 0.431 8.552 8.150 -0.048 0.000 0.448 129 G N -1.957 106.900 108.800 0.094 0.000 2.547 129 G HA2 -0.463 3.548 3.960 0.085 0.000 0.221 129 G HA3 -0.463 3.610 3.960 0.078 -0.067 0.221 129 G C 1.471 176.404 174.900 0.056 0.000 1.140 129 G CA 2.390 47.538 45.100 0.079 0.000 0.760 129 G HN -0.043 8.238 8.290 0.110 0.076 0.583 130 S N 2.564 118.293 115.700 0.049 0.000 2.365 130 S HA -0.377 4.118 4.470 0.042 0.000 0.225 130 S C 1.956 176.581 174.600 0.041 0.000 1.039 130 S CA 3.398 61.625 58.200 0.044 0.000 1.033 130 S CB -1.115 62.114 63.200 0.049 0.000 0.887 130 S HN 0.652 8.842 8.310 0.047 0.148 0.447 131 A N 3.199 126.043 122.820 0.039 0.000 1.892 131 A HA -0.462 3.873 4.320 0.024 0.000 0.218 131 A C 1.702 179.306 177.584 0.033 0.000 1.188 131 A CA 2.819 54.875 52.037 0.031 0.000 0.631 131 A CB -0.732 18.286 19.000 0.029 0.000 0.822 131 A HN -0.070 8.016 8.150 0.040 0.088 0.447 132 R N -1.494 119.031 120.500 0.041 0.000 2.112 132 R HA -0.364 4.192 4.340 0.033 -0.197 0.242 132 R C 2.940 179.258 176.300 0.030 0.000 1.137 132 R CA 2.567 58.689 56.100 0.037 0.000 0.944 132 R CB -0.956 29.370 30.300 0.043 0.000 0.857 132 R HN -0.181 8.047 8.270 0.050 0.073 0.435 133 S N 0.757 116.476 115.700 0.032 0.000 2.404 133 S HA -0.323 4.162 4.470 0.026 0.000 0.230 133 S C 1.695 176.309 174.600 0.025 0.000 1.046 133 S CA 2.934 61.151 58.200 0.028 0.000 1.135 133 S CB -0.410 62.809 63.200 0.031 0.000 1.056 133 S HN -0.228 8.033 8.310 0.036 0.071 0.426 134 M N -1.275 118.340 119.600 0.026 0.000 2.699 134 M HA -0.271 4.221 4.480 0.021 0.000 0.253 134 M C 0.681 176.990 176.300 0.016 0.000 1.062 134 M CA 1.532 56.845 55.300 0.021 0.000 1.050 134 M CB 0.089 32.700 32.600 0.019 0.000 1.380 134 M HN -0.336 7.972 8.290 0.030 0.000 0.520 135 G N -2.041 106.770 108.800 0.018 0.000 2.320 135 G HA2 -0.289 3.710 3.960 0.016 0.000 0.242 135 G HA3 -0.289 3.678 3.960 0.012 0.000 0.242 135 G C -0.071 174.838 174.900 0.015 0.000 1.033 135 G CA 0.002 45.111 45.100 0.015 0.000 0.620 135 G HN 0.152 8.227 8.290 0.021 0.228 0.517 136 V N 2.640 122.563 119.914 0.014 0.000 3.549 136 V HA -0.353 3.895 4.120 0.009 -0.123 0.300 136 V C -1.135 174.973 176.094 0.023 0.000 1.154 136 V CA 2.252 64.560 62.300 0.013 0.000 1.268 136 V CB 0.664 32.493 31.823 0.009 0.000 1.054 136 V HN -0.508 7.562 8.190 0.014 0.129 0.501 137 E N 0.338 120.553 120.200 0.025 0.000 2.429 137 E HA 0.264 4.641 4.350 0.045 0.000 0.276 137 E C -1.220 175.411 176.600 0.051 0.000 0.953 137 E CA -1.715 54.707 56.400 0.037 0.000 0.787 137 E CB 4.219 33.935 29.700 0.026 0.000 1.307 137 E HN -0.138 8.234 8.360 0.019 0.000 0.458 138 V N -0.244 119.716 119.914 0.075 0.000 3.264 138 V HA 0.183 4.412 4.120 0.105 -0.046 0.304 138 V C -0.444 175.691 176.094 0.068 0.000 1.086 138 V CA 0.311 62.674 62.300 0.105 0.000 1.090 138 V CB 1.008 32.941 31.823 0.183 0.000 1.112 138 V HN 0.410 8.645 8.190 0.074 0.000 0.472 139 V N 1.286 121.244 119.914 0.074 0.000 2.572 139 V HA 0.161 4.299 4.120 0.030 0.000 0.274 139 V C -0.611 175.512 176.094 0.048 0.000 1.075 139 V CA -0.542 61.785 62.300 0.045 0.000 1.237 139 V CB 0.249 32.092 31.823 0.034 0.000 1.517 139 V HN 0.416 8.597 8.190 0.102 0.071 0.616 140 G N 3.611 112.435 108.800 0.040 0.000 2.198 140 G HA2 -0.164 3.797 3.960 0.003 0.000 0.057 140 G HA3 -0.164 3.828 3.960 0.054 0.000 0.057 140 G C -1.675 173.206 174.900 -0.031 0.000 0.803 140 G CA 0.228 45.342 45.100 0.023 0.000 1.140 140 G HN -0.483 7.826 8.290 0.032 0.000 0.405 141 A N 0.319 123.117 122.820 -0.036 0.000 2.312 141 A HA -0.167 3.894 4.320 -0.432 0.000 0.286 141 A C -2.087 175.321 177.584 -0.294 0.000 1.425 141 A CA -0.033 51.804 52.037 -0.333 0.000 0.748 141 A CB -1.613 17.048 19.000 -0.566 0.000 1.126 141 A HN 0.023 8.219 8.150 0.077 0.000 0.368 142 P HA -0.020 4.333 4.420 -0.112 0.000 0.270 142 P C -1.171 176.033 177.300 -0.160 0.000 1.223 142 P CA -0.160 62.861 63.100 -0.132 0.000 0.785 142 P CB 0.788 32.441 31.700 -0.077 0.000 0.923 143 E N 1.101 121.228 120.200 -0.122 0.000 2.646 143 E HA 0.200 4.483 4.350 -0.112 0.000 0.336 143 E C -0.847 175.709 176.600 -0.075 0.000 1.027 143 E CA -0.165 56.167 56.400 -0.113 0.000 0.765 143 E CB 1.347 30.964 29.700 -0.139 0.000 1.545 143 E HN 0.310 8.611 8.360 -0.098 0.000 0.382 144 V N -1.271 118.608 119.914 -0.058 0.000 3.119 144 V HA 0.353 4.449 4.120 -0.041 0.000 0.311 144 V C -0.940 175.134 176.094 -0.033 0.000 1.259 144 V CA -1.261 61.014 62.300 -0.042 0.000 1.067 144 V CB 2.293 34.095 31.823 -0.035 0.000 1.123 144 V HN -0.200 7.955 8.190 -0.058 0.000 0.463 145 K N -1.207 119.178 120.400 -0.026 0.000 2.552 145 K HA 0.028 4.337 4.320 -0.019 0.000 0.196 145 K C -0.847 175.744 176.600 -0.016 0.000 1.785 145 K CA 0.260 56.535 56.287 -0.020 0.000 1.076 145 K CB 0.960 33.449 32.500 -0.020 0.000 1.559 145 K HN 0.323 8.558 8.250 -0.025 0.000 0.591 146 D N 0.365 120.755 120.400 -0.016 0.000 2.400 146 D HA 0.071 4.704 4.640 -0.012 0.000 0.243 146 D C -0.186 176.107 176.300 -0.012 0.000 1.184 146 D CA 0.131 54.123 54.000 -0.013 0.000 0.853 146 D CB 0.005 40.797 40.800 -0.013 0.000 0.944 146 D HN -0.170 8.188 8.370 -0.019 0.000 0.501 147 A N 0.000 122.813 122.820 -0.012 0.000 2.254 147 A HA 0.000 4.314 4.320 -0.011 0.000 0.244 147 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 147 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 147 A HN 0.000 8.009 8.150 -0.013 0.133 0.486