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 2bbn_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGFI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVTMMTSK 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 A HA 0.000 4.327 4.320 0.011 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 D N -1.487 118.922 120.400 0.013 0.000 2.530 2 D HA -0.005 4.641 4.640 0.010 0.000 0.253 2 D C 0.446 176.757 176.300 0.018 0.000 1.338 2 D CA -0.020 53.988 54.000 0.013 0.000 0.806 2 D CB -0.057 40.750 40.800 0.011 0.000 1.160 2 D HN 0.127 8.507 8.370 0.016 0.000 0.514 3 Q N -0.700 119.113 119.800 0.022 0.000 2.561 3 Q HA -0.227 4.136 4.340 0.038 0.000 0.217 3 Q C 0.491 176.508 176.000 0.028 0.000 0.980 3 Q CA 1.240 57.062 55.803 0.032 0.000 0.927 3 Q CB -0.258 28.501 28.738 0.035 0.000 0.980 3 Q HN 0.080 8.362 8.270 0.021 0.000 0.525 4 L N -1.953 119.282 121.223 0.018 0.000 2.599 4 L HA 0.047 4.395 4.340 0.014 0.000 0.230 4 L C 0.705 177.582 176.870 0.011 0.000 1.141 4 L CA -0.263 54.585 54.840 0.013 0.000 0.877 4 L CB -0.127 41.937 42.059 0.008 0.000 1.009 4 L HN -0.403 7.712 8.230 0.016 0.125 0.447 5 T N 0.297 114.860 114.554 0.014 0.000 2.750 5 T HA -0.097 4.256 4.350 0.005 0.000 0.351 5 T C 0.276 174.982 174.700 0.010 0.000 1.082 5 T CA 0.056 62.161 62.100 0.010 0.000 1.022 5 T CB 0.503 69.376 68.868 0.009 0.000 1.249 5 T HN -0.471 7.689 8.240 0.019 0.091 0.520 6 E N -1.686 118.517 120.200 0.004 0.000 2.639 6 E HA 0.050 4.406 4.350 0.009 0.000 0.225 6 E C 0.631 177.227 176.600 -0.007 0.000 0.921 6 E CA 0.837 57.238 56.400 0.002 0.000 1.184 6 E CB 0.811 30.508 29.700 -0.005 0.000 1.160 6 E HN 0.194 8.554 8.360 -0.000 0.000 0.547 7 E N 0.506 120.697 120.200 -0.015 0.000 2.209 7 E HA -0.392 3.932 4.350 -0.043 0.000 0.196 7 E C 1.528 178.078 176.600 -0.082 0.000 0.993 7 E CA 3.254 59.629 56.400 -0.042 0.000 0.819 7 E CB -0.299 29.378 29.700 -0.038 0.000 0.745 7 E HN 0.244 8.599 8.360 -0.009 0.000 0.477 8 Q N -2.474 117.300 119.800 -0.043 0.000 1.922 8 Q HA -0.259 3.930 4.340 -0.251 0.000 0.201 8 Q C 2.376 178.351 176.000 -0.040 0.000 0.979 8 Q CA 2.679 58.442 55.803 -0.067 0.000 0.841 8 Q CB -0.472 28.357 28.738 0.152 0.000 0.903 8 Q HN 0.182 8.423 8.270 -0.001 0.028 0.431 9 I N -4.306 116.347 120.570 0.138 0.000 2.381 9 I HA -0.389 4.024 4.170 0.405 0.000 0.255 9 I C 1.523 177.707 176.117 0.113 0.000 1.140 9 I CA 2.679 64.094 61.300 0.193 0.000 1.404 9 I CB -0.840 37.198 38.000 0.063 0.000 1.075 9 I HN -0.238 8.045 8.210 0.122 0.000 0.433 10 A N -0.820 122.007 122.820 0.012 0.000 1.929 10 A HA -0.321 4.020 4.320 0.036 0.000 0.216 10 A C 1.788 179.346 177.584 -0.044 0.000 1.176 10 A CA 2.726 54.762 52.037 -0.002 0.000 0.628 10 A CB -0.847 18.139 19.000 -0.023 0.000 0.816 10 A HN -0.092 8.011 8.150 -0.010 0.041 0.444 11 E N -0.087 119.997 120.200 -0.194 0.000 2.015 11 E HA -0.297 3.953 4.350 -0.167 0.000 0.191 11 E C 2.488 178.957 176.600 -0.218 0.000 0.991 11 E CA 2.920 59.141 56.400 -0.299 0.000 0.802 11 E CB 0.019 29.376 29.700 -0.572 0.000 0.759 11 E HN -0.261 7.845 8.360 -0.240 0.110 0.447 12 F N -2.970 117.039 119.950 0.098 0.000 2.126 12 F HA -0.369 4.123 4.527 -0.058 0.000 0.299 12 F C 2.046 177.935 175.800 0.149 0.000 1.096 12 F CA 3.070 61.105 58.000 0.059 0.000 1.255 12 F CB -0.744 38.339 39.000 0.138 0.000 0.997 12 F HN -0.491 7.291 8.300 -0.864 0.000 0.479 13 K N -0.506 120.144 120.400 0.417 0.000 2.103 13 K HA -0.425 4.278 4.320 0.638 0.000 0.207 13 K C 2.067 178.820 176.600 0.256 0.000 1.048 13 K CA 3.540 60.082 56.287 0.425 0.000 0.930 13 K CB -0.367 32.312 32.500 0.298 0.000 0.716 13 K HN -0.330 8.129 8.250 0.359 0.007 0.444 14 E N -0.996 119.289 120.200 0.142 0.000 2.106 14 E HA -0.247 4.160 4.350 0.096 0.000 0.192 14 E C 2.378 179.025 176.600 0.078 0.000 0.984 14 E CA 2.726 59.179 56.400 0.088 0.000 0.806 14 E CB -0.330 29.392 29.700 0.037 0.000 0.750 14 E HN -0.532 7.789 8.360 0.110 0.105 0.458 15 A N -0.362 122.482 122.820 0.039 0.000 1.883 15 A HA -0.264 4.065 4.320 0.016 0.000 0.217 15 A C 2.309 179.852 177.584 -0.067 0.000 1.186 15 A CA 3.076 55.088 52.037 -0.042 0.000 0.624 15 A CB -0.820 18.078 19.000 -0.171 0.000 0.822 15 A HN -0.443 7.649 8.150 0.048 0.086 0.444 16 F N -1.745 118.179 119.950 -0.043 0.000 2.060 16 F HA -0.426 4.090 4.527 -0.019 0.000 0.295 16 F C 2.273 178.101 175.800 0.047 0.000 1.120 16 F CA 3.518 61.492 58.000 -0.044 0.000 1.205 16 F CB -0.155 38.735 39.000 -0.183 0.000 0.986 16 F HN -0.462 7.886 8.300 0.080 0.000 0.470 17 S N -1.119 114.729 115.700 0.246 0.000 2.428 17 S HA -0.431 4.129 4.470 0.150 0.000 0.240 17 S C 1.349 176.018 174.600 0.115 0.000 1.036 17 S CA 3.172 61.464 58.200 0.154 0.000 1.009 17 S CB -0.100 63.171 63.200 0.119 0.000 0.803 17 S HN -0.229 8.245 8.310 0.273 0.000 0.486 18 L N -1.078 120.208 121.223 0.106 0.000 2.253 18 L HA -0.087 4.274 4.340 0.035 0.000 0.205 18 L C 0.903 177.802 176.870 0.047 0.000 1.078 18 L CA 1.694 56.568 54.840 0.056 0.000 0.805 18 L CB 0.276 42.357 42.059 0.037 0.000 0.963 18 L HN -0.784 7.378 8.230 0.118 0.139 0.459 19 F N -1.271 118.665 119.950 -0.023 0.000 2.053 19 F HA -0.183 4.326 4.527 -0.030 0.000 0.292 19 F C 0.575 176.386 175.800 0.018 0.000 1.125 19 F CA 2.751 60.731 58.000 -0.034 0.000 1.193 19 F CB 1.101 40.025 39.000 -0.126 0.000 0.996 19 F HN -0.106 8.127 8.300 0.211 0.193 0.470 20 D N -1.302 119.325 120.400 0.379 0.000 2.542 20 D HA -0.227 4.590 4.640 0.294 0.000 0.242 20 D C -0.109 176.281 176.300 0.149 0.000 1.207 20 D CA 0.781 54.942 54.000 0.268 0.000 1.172 20 D CB -0.948 40.001 40.800 0.249 0.000 1.126 20 D HN -0.179 8.326 8.370 0.390 0.099 0.500 21 K N 1.752 122.213 120.400 0.102 0.000 2.585 21 K HA -0.248 4.095 4.320 0.038 0.000 0.194 21 K C 0.042 176.672 176.600 0.049 0.000 1.037 21 K CA 2.046 58.361 56.287 0.046 0.000 0.964 21 K CB -0.042 32.461 32.500 0.006 0.000 0.787 21 K HN 0.242 8.539 8.250 0.116 0.023 0.488 22 D N -3.667 116.774 120.400 0.068 0.000 2.634 22 D HA 0.104 4.768 4.640 0.040 0.000 0.262 22 D C 0.836 177.166 176.300 0.050 0.000 1.354 22 D CA 0.890 54.922 54.000 0.052 0.000 1.028 22 D CB 0.826 41.659 40.800 0.055 0.000 1.061 22 D HN -0.338 8.061 8.370 0.094 0.027 0.387 23 G N -2.700 106.134 108.800 0.056 0.000 3.976 23 G HA2 -0.142 3.850 3.960 0.053 0.000 0.178 23 G HA3 -0.142 3.840 3.960 0.036 0.000 0.178 23 G C -0.279 174.643 174.900 0.037 0.000 0.859 23 G CA 0.608 45.735 45.100 0.046 0.000 0.895 23 G HN 0.197 8.722 8.290 0.064 -0.197 0.390 24 D N 1.575 121.994 120.400 0.032 0.000 2.126 24 D HA -0.273 4.371 4.640 0.007 0.000 0.190 24 D C 1.120 177.408 176.300 -0.019 0.000 1.001 24 D CA 1.560 55.567 54.000 0.012 0.000 0.841 24 D CB -0.540 40.270 40.800 0.017 0.000 0.949 24 D HN -0.187 8.185 8.370 0.039 0.021 0.446 25 G N 0.045 108.843 108.800 -0.003 0.000 2.270 25 G HA2 -0.330 3.655 3.960 0.043 0.000 0.224 25 G HA3 -0.330 3.510 3.960 -0.200 0.000 0.224 25 G C -1.654 173.085 174.900 -0.268 0.000 1.079 25 G CA -0.265 44.769 45.100 -0.110 0.000 0.807 25 G HN 0.311 9.102 8.290 0.050 -0.471 0.492 26 T N -4.471 110.083 114.554 0.001 0.000 2.956 26 T HA 0.472 4.922 4.350 0.040 -0.076 0.312 26 T C -1.054 173.727 174.700 0.134 0.000 1.151 26 T CA -1.903 60.224 62.100 0.046 0.000 1.024 26 T CB 3.389 72.243 68.868 -0.024 0.000 1.140 26 T HN -0.492 8.227 8.240 0.077 -0.433 0.473 27 I N 4.624 125.276 120.570 0.137 0.000 2.347 27 I HA 0.049 4.203 4.170 -0.028 0.000 0.294 27 I C -0.887 175.240 176.117 0.016 0.000 1.090 27 I CA -0.395 60.900 61.300 -0.010 0.000 1.314 27 I CB -1.637 36.276 38.000 -0.145 0.000 1.423 27 I HN 0.002 8.347 8.210 0.224 0.000 0.503 28 T N 7.725 122.302 114.554 0.038 0.000 2.841 28 T HA 0.486 4.850 4.350 0.023 0.000 0.276 28 T C 1.428 176.152 174.700 0.040 0.000 1.003 28 T CA -1.496 60.624 62.100 0.034 0.000 0.995 28 T CB 2.992 71.883 68.868 0.039 0.000 1.260 28 T HN -0.251 8.026 8.240 0.062 0.000 0.581 29 T N 1.104 115.678 114.554 0.032 0.000 2.867 29 T HA -0.240 4.129 4.350 0.033 0.000 0.268 29 T C 1.775 176.501 174.700 0.043 0.000 1.057 29 T CA 4.251 66.371 62.100 0.033 0.000 1.136 29 T CB -0.215 68.667 68.868 0.023 0.000 0.874 29 T HN 0.601 8.857 8.240 0.027 0.000 0.466 30 K N -0.205 120.221 120.400 0.044 0.000 2.167 30 K HA -0.175 4.169 4.320 0.039 0.000 0.203 30 K C 1.881 178.522 176.600 0.067 0.000 1.052 30 K CA 3.111 59.426 56.287 0.046 0.000 0.956 30 K CB -0.536 31.987 32.500 0.038 0.000 0.735 30 K HN 0.006 8.267 8.250 0.040 0.013 0.451 31 E N 0.377 120.630 120.200 0.089 0.000 2.158 31 E HA -0.183 4.244 4.350 0.129 0.000 0.191 31 E C 2.196 178.914 176.600 0.197 0.000 0.982 31 E CA 2.377 58.864 56.400 0.145 0.000 0.823 31 E CB -0.570 29.232 29.700 0.169 0.000 0.766 31 E HN -0.193 8.126 8.360 0.077 0.087 0.468 32 L N 0.001 121.316 121.223 0.153 0.000 2.023 32 L HA -0.187 4.318 4.340 0.275 0.000 0.205 32 L C 1.686 178.622 176.870 0.110 0.000 1.073 32 L CA 3.088 58.025 54.840 0.163 0.000 0.745 32 L CB -0.089 42.024 42.059 0.090 0.000 0.900 32 L HN 0.304 8.486 8.230 0.107 0.112 0.435 33 G N -3.529 105.314 108.800 0.072 0.000 2.476 33 G HA2 -0.432 3.552 3.960 0.040 0.000 0.218 33 G HA3 -0.432 3.551 3.960 0.037 0.000 0.218 33 G C 0.891 175.815 174.900 0.039 0.000 1.164 33 G CA 2.804 47.932 45.100 0.046 0.000 0.768 33 G HN 0.510 8.718 8.290 0.068 0.122 0.560 34 T N 3.589 118.170 114.554 0.044 0.000 2.545 34 T HA -0.460 3.899 4.350 0.014 0.000 0.261 34 T C 2.056 176.757 174.700 0.003 0.000 1.097 34 T CA 3.325 65.439 62.100 0.023 0.000 1.189 34 T CB -0.850 68.036 68.868 0.030 0.000 0.863 34 T HN -0.575 7.700 8.240 0.058 0.000 0.405 35 V N 2.222 122.135 119.914 -0.001 0.000 2.231 35 V HA -0.527 3.522 4.120 -0.118 0.000 0.248 35 V C 1.942 178.010 176.094 -0.042 0.000 1.054 35 V CA 4.120 66.371 62.300 -0.081 0.000 1.015 35 V CB -0.543 31.157 31.823 -0.205 0.000 0.638 35 V HN -0.665 7.549 8.190 0.041 0.000 0.444 36 M N -1.627 117.985 119.600 0.021 0.000 2.108 36 M HA -0.526 3.962 4.480 0.013 0.000 0.257 36 M C 1.839 178.139 176.300 -0.001 0.000 1.071 36 M CA 3.759 59.071 55.300 0.021 0.000 1.093 36 M CB -0.126 32.503 32.600 0.049 0.000 1.345 36 M HN 0.041 8.279 8.290 0.071 0.095 0.403 37 R N -2.617 117.884 120.500 0.002 0.000 2.120 37 R HA -0.209 4.350 4.340 -0.001 -0.220 0.234 37 R C 2.616 178.907 176.300 -0.015 0.000 1.123 37 R CA 2.768 58.866 56.100 -0.003 0.000 0.975 37 R CB -0.392 29.909 30.300 0.001 0.000 0.866 37 R HN 0.213 8.296 8.270 0.011 0.194 0.446 38 S N -2.172 113.512 115.700 -0.027 0.000 2.447 38 S HA -0.178 4.275 4.470 -0.028 0.000 0.233 38 S C 1.119 175.696 174.600 -0.039 0.000 1.006 38 S CA 1.805 59.982 58.200 -0.037 0.000 0.957 38 S CB -0.138 63.027 63.200 -0.058 0.000 0.773 38 S HN -0.265 7.885 8.310 -0.029 0.142 0.507 39 L N -1.266 119.932 121.223 -0.041 0.000 2.095 39 L HA -0.127 4.183 4.340 -0.050 0.000 0.204 39 L C 0.678 177.532 176.870 -0.027 0.000 1.080 39 L CA 1.304 56.119 54.840 -0.043 0.000 0.759 39 L CB 1.090 43.120 42.059 -0.050 0.000 0.914 39 L HN -0.737 7.312 8.230 -0.038 0.159 0.439 40 G N -4.682 104.107 108.800 -0.019 0.000 2.500 40 G HA2 -0.126 3.828 3.960 -0.009 0.000 0.227 40 G HA3 -0.126 3.826 3.960 -0.013 0.000 0.227 40 G C -1.734 173.161 174.900 -0.009 0.000 1.157 40 G CA -0.421 44.672 45.100 -0.012 0.000 0.945 40 G HN -0.674 7.605 8.290 -0.018 0.000 0.518 41 Q N -1.501 118.296 119.800 -0.006 0.000 2.615 41 Q HA 0.287 4.625 4.340 -0.002 0.000 0.298 41 Q C -2.007 173.993 176.000 0.001 0.000 1.023 41 Q CA -1.253 54.548 55.803 -0.002 0.000 0.768 41 Q CB 3.821 32.559 28.738 -0.001 0.000 1.500 41 Q HN -0.578 7.687 8.270 -0.007 0.000 0.441 42 N N -0.233 118.469 118.700 0.003 0.000 3.029 42 N HA 0.221 4.965 4.740 0.007 0.000 0.198 42 N C -2.517 172.996 175.510 0.006 0.000 1.444 42 N CA -1.568 51.485 53.050 0.005 0.000 0.784 42 N CB 0.223 38.712 38.487 0.003 0.000 1.539 42 N HN 0.319 8.701 8.380 0.003 0.000 0.582 43 P HA 0.242 4.666 4.420 0.005 0.000 0.273 43 P C -0.767 176.537 177.300 0.007 0.000 1.250 43 P CA -0.805 62.299 63.100 0.007 0.000 0.793 43 P CB 0.691 32.396 31.700 0.009 0.000 1.011 44 T N -1.266 113.292 114.554 0.006 0.000 2.773 44 T HA -0.145 4.208 4.350 0.006 0.000 0.337 44 T C 0.400 175.104 174.700 0.007 0.000 1.086 44 T CA -0.202 61.902 62.100 0.006 0.000 0.998 44 T CB 0.528 69.399 68.868 0.004 0.000 1.281 44 T HN -0.169 8.074 8.240 0.005 0.000 0.525 45 E N -0.249 119.955 120.200 0.007 0.000 2.065 45 E HA -0.027 4.329 4.350 0.009 0.000 0.191 45 E C 2.606 179.210 176.600 0.006 0.000 0.960 45 E CA 2.482 58.887 56.400 0.008 0.000 0.824 45 E CB -0.766 28.938 29.700 0.007 0.000 0.793 45 E HN 0.224 8.588 8.360 0.006 0.000 0.459 46 A N 0.291 123.114 122.820 0.005 0.000 1.997 46 A HA -0.224 4.098 4.320 0.004 0.000 0.221 46 A C 1.995 179.581 177.584 0.004 0.000 1.172 46 A CA 2.820 54.859 52.037 0.004 0.000 0.645 46 A CB -0.711 18.291 19.000 0.003 0.000 0.813 46 A HN 0.051 8.204 8.150 0.005 0.000 0.454 47 E N -1.725 118.478 120.200 0.004 0.000 2.153 47 E HA -0.220 4.131 4.350 0.002 0.000 0.194 47 E C 2.073 178.675 176.600 0.004 0.000 0.988 47 E CA 2.506 58.908 56.400 0.004 0.000 0.811 47 E CB -0.471 29.231 29.700 0.004 0.000 0.746 47 E HN 0.368 8.708 8.360 0.004 0.023 0.466 48 L N -1.443 119.784 121.223 0.007 0.000 2.005 48 L HA -0.476 3.869 4.340 0.009 0.000 0.207 48 L C 2.089 178.962 176.870 0.005 0.000 1.072 48 L CA 3.044 57.889 54.840 0.008 0.000 0.744 48 L CB -0.313 41.753 42.059 0.012 0.000 0.895 48 L HN 0.073 8.162 8.230 0.007 0.144 0.433 49 Q N -2.552 117.251 119.800 0.005 0.000 2.133 49 Q HA -0.503 3.839 4.340 0.004 0.000 0.208 49 Q C 2.349 178.349 176.000 0.000 0.000 0.991 49 Q CA 3.667 59.472 55.803 0.003 0.000 0.867 49 Q CB -0.521 28.219 28.738 0.003 0.000 0.911 49 Q HN -0.514 7.760 8.270 0.006 0.000 0.417 50 D N -1.112 119.288 120.400 0.000 0.000 2.178 50 D HA -0.225 4.413 4.640 -0.003 0.000 0.201 50 D C 1.952 178.249 176.300 -0.004 0.000 0.980 50 D CA 2.892 56.890 54.000 -0.002 0.000 0.842 50 D CB -0.064 40.736 40.800 -0.002 0.000 0.948 50 D HN -0.442 7.923 8.370 0.001 0.006 0.472 51 M N -1.783 117.816 119.600 -0.003 0.000 2.557 51 M HA -0.219 4.255 4.480 -0.008 0.000 0.259 51 M C 0.450 176.744 176.300 -0.010 0.000 1.086 51 M CA 2.225 57.521 55.300 -0.006 0.000 1.096 51 M CB 0.306 32.905 32.600 -0.002 0.000 1.424 51 M HN -0.302 7.849 8.290 -0.000 0.139 0.488 52 I N -0.735 119.831 120.570 -0.007 0.000 2.512 52 I HA -0.275 3.888 4.170 -0.011 0.000 0.247 52 I C 1.399 177.509 176.117 -0.011 0.000 1.094 52 I CA 1.938 63.233 61.300 -0.008 0.000 1.427 52 I CB -0.269 37.730 38.000 -0.002 0.000 1.149 52 I HN -0.208 7.786 8.210 -0.004 0.213 0.438 53 N N -0.060 118.635 118.700 -0.008 0.000 2.104 53 N HA -0.348 4.387 4.740 -0.009 0.000 0.190 53 N C 1.086 176.588 175.510 -0.014 0.000 1.024 53 N CA 2.900 55.944 53.050 -0.009 0.000 0.853 53 N CB 0.086 38.569 38.487 -0.007 0.000 1.008 53 N HN -0.272 8.105 8.380 -0.006 0.000 0.424 54 E N -2.895 117.296 120.200 -0.015 0.000 2.533 54 E HA -0.154 4.186 4.350 -0.017 0.000 0.203 54 E C 0.300 176.884 176.600 -0.027 0.000 1.101 54 E CA 1.241 57.630 56.400 -0.018 0.000 0.894 54 E CB -0.033 29.657 29.700 -0.017 0.000 0.843 54 E HN -0.600 7.753 8.360 -0.012 0.000 0.552 55 V N -3.875 116.022 119.914 -0.029 0.000 3.406 55 V HA 0.031 4.122 4.120 -0.047 0.000 0.266 55 V C -1.719 174.354 176.094 -0.036 0.000 1.697 55 V CA 0.476 62.751 62.300 -0.041 0.000 1.046 55 V CB 2.876 34.668 31.823 -0.052 0.000 0.879 55 V HN -0.410 7.522 8.190 -0.023 0.245 0.399 56 D N 2.758 123.144 120.400 -0.023 0.000 2.508 56 D HA 0.062 4.693 4.640 -0.015 0.000 0.224 56 D C 0.138 176.430 176.300 -0.014 0.000 1.171 56 D CA -1.092 52.899 54.000 -0.015 0.000 1.006 56 D CB -0.742 40.053 40.800 -0.009 0.000 1.073 56 D HN -0.026 8.134 8.370 -0.020 0.197 0.513 57 A N 6.400 129.209 122.820 -0.018 0.000 1.859 57 A HA -0.384 3.926 4.320 -0.016 0.000 0.218 57 A C 0.623 178.202 177.584 -0.008 0.000 1.209 57 A CA 2.708 54.736 52.037 -0.015 0.000 0.639 57 A CB -0.102 18.889 19.000 -0.016 0.000 0.835 57 A HN -0.242 7.869 8.150 -0.023 0.025 0.450 58 D N -1.083 119.315 120.400 -0.004 0.000 2.087 58 D HA -0.180 4.459 4.640 -0.001 0.000 0.218 58 D C 0.997 177.296 176.300 -0.001 0.000 0.982 58 D CA 1.099 55.099 54.000 -0.001 0.000 0.900 58 D CB 0.766 41.568 40.800 0.003 0.000 1.072 58 D HN -0.382 7.986 8.370 -0.003 0.000 0.459 59 G N -2.596 106.204 108.800 -0.000 0.000 2.828 59 G HA2 -0.143 3.906 3.960 -0.001 0.000 0.226 59 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.226 59 G C -0.910 173.991 174.900 0.002 0.000 1.090 59 G CA -0.259 44.841 45.100 -0.000 0.000 1.035 59 G HN -0.257 8.085 8.290 0.001 -0.052 0.578 60 N N 1.451 120.153 118.700 0.003 0.000 2.268 60 N HA 0.111 4.853 4.740 0.004 0.000 0.204 60 N C 0.419 175.932 175.510 0.005 0.000 1.124 60 N CA -1.110 51.943 53.050 0.004 0.000 0.838 60 N CB 0.090 38.580 38.487 0.005 0.000 0.994 60 N HN -0.432 8.135 8.380 0.003 -0.185 0.489 61 G N -1.494 107.308 108.800 0.004 0.000 2.353 61 G HA2 -0.369 3.593 3.960 0.004 0.000 0.258 61 G HA3 -0.369 3.595 3.960 0.007 0.000 0.258 61 G C -2.215 172.690 174.900 0.008 0.000 1.013 61 G CA 1.162 46.266 45.100 0.006 0.000 0.622 61 G HN -0.100 8.237 8.290 0.003 -0.045 0.535 62 T N -4.774 109.785 114.554 0.009 0.000 2.912 62 T HA 0.345 4.704 4.350 0.015 0.000 0.299 62 T C -0.893 173.815 174.700 0.014 0.000 1.052 62 T CA -2.737 59.371 62.100 0.013 0.000 0.996 62 T CB 3.005 71.881 68.868 0.013 0.000 1.070 62 T HN -0.939 7.151 8.240 0.007 0.154 0.465 63 I N -0.937 119.649 120.570 0.027 0.000 2.396 63 I HA 0.282 4.830 4.170 0.028 -0.361 0.292 63 I C -1.478 174.662 176.117 0.038 0.000 0.999 63 I CA -1.077 60.249 61.300 0.043 0.000 1.310 63 I CB 1.405 39.442 38.000 0.062 0.000 1.404 63 I HN -0.224 8.004 8.210 0.030 0.000 0.496 64 D N 4.647 125.049 120.400 0.004 0.000 2.540 64 D HA 0.231 4.723 4.640 -0.248 0.000 0.229 64 D C 1.162 177.362 176.300 -0.166 0.000 1.258 64 D CA -0.888 53.038 54.000 -0.124 0.000 1.158 64 D CB 2.013 42.783 40.800 -0.050 0.000 1.178 64 D HN -0.547 8.025 8.370 0.025 -0.187 0.541 65 F N 0.403 120.282 119.950 -0.118 0.000 2.104 65 F HA 0.197 4.682 4.527 -0.070 0.000 0.288 65 F C -0.729 175.097 175.800 0.045 0.000 1.107 65 F CA 5.247 63.208 58.000 -0.066 0.000 1.208 65 F CB -2.033 36.902 39.000 -0.109 0.000 1.033 65 F HN 0.156 8.507 8.300 0.086 0.000 0.478 66 P HA -0.298 4.197 4.420 0.124 0.000 0.216 66 P C 1.437 178.796 177.300 0.098 0.000 1.153 66 P CA 2.980 66.156 63.100 0.128 0.000 0.858 66 P CB -0.559 31.187 31.700 0.078 0.000 0.789 67 E N -2.788 117.466 120.200 0.090 0.000 2.077 67 E HA -0.268 4.096 4.350 0.023 0.000 0.193 67 E C 2.135 178.770 176.600 0.058 0.000 0.989 67 E CA 2.921 59.353 56.400 0.054 0.000 0.800 67 E CB -0.561 29.166 29.700 0.044 0.000 0.746 67 E HN 0.378 8.788 8.360 0.093 0.006 0.452 68 F N 1.254 121.198 119.950 -0.010 0.000 2.026 68 F HA -0.390 4.117 4.527 -0.032 0.000 0.296 68 F C 1.411 177.161 175.800 -0.084 0.000 1.133 68 F CA 3.447 61.433 58.000 -0.023 0.000 1.188 68 F CB 0.222 39.256 39.000 0.056 0.000 0.968 68 F HN -0.812 7.564 8.300 0.256 0.078 0.476 69 L N -2.394 118.946 121.223 0.194 0.000 2.079 69 L HA -0.497 3.774 4.340 -0.116 0.000 0.210 69 L C 2.190 179.006 176.870 -0.090 0.000 1.081 69 L CA 3.261 58.086 54.840 -0.026 0.000 0.752 69 L CB -0.250 41.799 42.059 -0.016 0.000 0.896 69 L HN -0.209 8.221 8.230 0.334 0.000 0.433 70 T N 0.544 115.068 114.554 -0.049 0.000 2.833 70 T HA -0.356 3.967 4.350 -0.044 0.000 0.269 70 T C 2.043 176.681 174.700 -0.104 0.000 1.054 70 T CA 4.155 66.221 62.100 -0.057 0.000 1.135 70 T CB -0.443 68.408 68.868 -0.028 0.000 0.869 70 T HN -0.049 8.101 8.240 0.001 0.091 0.466 71 M N 1.903 121.400 119.600 -0.172 0.000 2.288 71 M HA -0.111 4.283 4.480 -0.143 0.000 0.266 71 M C 0.559 176.717 176.300 -0.236 0.000 1.072 71 M CA 1.617 56.792 55.300 -0.209 0.000 1.132 71 M CB -0.341 32.090 32.600 -0.281 0.000 1.386 71 M HN -0.308 7.742 8.290 -0.189 0.128 0.432 72 M N -3.124 116.296 119.600 -0.301 0.000 2.509 72 M HA -0.099 4.263 4.480 -0.196 0.000 0.250 72 M C 0.104 176.335 176.300 -0.114 0.000 1.132 72 M CA 0.830 55.993 55.300 -0.228 0.000 1.080 72 M CB 1.097 33.524 32.600 -0.289 0.000 1.408 72 M HN -0.334 7.629 8.290 -0.350 0.117 0.484 73 A N -1.733 121.025 122.820 -0.103 0.000 1.909 73 A HA 0.135 4.437 4.320 -0.030 0.000 0.210 73 A C 0.397 177.957 177.584 -0.040 0.000 1.273 73 A CA 0.467 52.474 52.037 -0.050 0.000 0.654 73 A CB 0.735 19.711 19.000 -0.040 0.000 0.945 73 A HN 0.127 7.964 8.150 -0.130 0.235 0.471 74 R N 1.565 122.036 120.500 -0.048 0.000 2.842 74 R HA -0.206 4.119 4.340 -0.025 0.000 0.260 74 R C -0.713 175.564 176.300 -0.038 0.000 1.495 74 R CA -0.099 55.979 56.100 -0.036 0.000 1.024 74 R CB -1.643 28.634 30.300 -0.039 0.000 1.147 74 R HN -0.469 7.659 8.270 -0.059 0.107 0.553 75 K N 5.047 125.431 120.400 -0.027 0.000 2.263 75 K HA 0.130 4.432 4.320 -0.031 0.000 0.282 75 K C -0.606 175.984 176.600 -0.017 0.000 1.089 75 K CA -1.635 54.638 56.287 -0.023 0.000 0.907 75 K CB 0.176 32.667 32.500 -0.015 0.000 1.148 75 K HN 0.166 8.392 8.250 -0.021 0.011 0.470 76 M N 7.306 126.895 119.600 -0.019 0.000 2.628 76 M HA -0.244 4.228 4.480 -0.013 0.000 0.326 76 M C -0.431 175.863 176.300 -0.010 0.000 1.613 76 M CA 0.958 56.249 55.300 -0.014 0.000 1.387 76 M CB -0.556 32.034 32.600 -0.016 0.000 1.761 76 M HN 0.471 8.747 8.290 -0.024 0.000 0.459 77 K N 3.966 124.361 120.400 -0.007 0.000 2.020 77 K HA -0.367 3.951 4.320 -0.003 0.000 0.142 77 K C -2.124 174.473 176.600 -0.004 0.000 1.458 77 K CA 1.943 58.227 56.287 -0.005 0.000 0.544 77 K CB -0.094 32.403 32.500 -0.004 0.000 0.566 77 K HN 0.180 8.426 8.250 -0.008 0.000 0.927 78 D N -3.508 116.891 120.400 -0.003 0.000 2.837 78 D HA 0.179 4.818 4.640 -0.001 0.000 0.220 78 D C -0.863 175.437 176.300 -0.001 0.000 1.236 78 D CA -0.306 53.694 54.000 -0.001 0.000 0.838 78 D CB 1.015 41.816 40.800 0.001 0.000 1.647 78 D HN -0.259 8.110 8.370 -0.003 0.000 0.486 79 T N 0.019 114.573 114.554 0.000 0.000 3.043 79 T HA 0.238 4.588 4.350 -0.001 0.000 0.272 79 T C -1.148 173.553 174.700 0.003 0.000 0.990 79 T CA -0.659 61.441 62.100 0.000 0.000 0.897 79 T CB 1.200 70.068 68.868 -0.001 0.000 1.111 79 T HN -0.171 8.070 8.240 0.001 0.000 0.529 80 D N 0.377 120.780 120.400 0.005 0.000 2.772 80 D HA -0.349 4.297 4.640 0.010 0.000 0.233 80 D C -1.006 175.300 176.300 0.009 0.000 1.143 80 D CA 1.000 55.004 54.000 0.007 0.000 0.700 80 D CB -1.177 39.625 40.800 0.004 0.000 1.076 80 D HN -0.289 8.397 8.370 0.005 -0.313 0.430 81 S N 0.199 115.906 115.700 0.012 0.000 2.415 81 S HA 0.099 4.576 4.470 0.012 0.000 0.313 81 S C 0.706 175.322 174.600 0.026 0.000 1.067 81 S CA 0.063 58.272 58.200 0.015 0.000 1.099 81 S CB 0.090 63.296 63.200 0.011 0.000 0.991 81 S HN -0.067 8.239 8.310 0.011 0.010 0.491 82 E N 7.939 128.157 120.200 0.031 0.000 2.444 82 E HA 0.137 4.524 4.350 0.062 0.000 0.191 82 E C 0.774 177.411 176.600 0.061 0.000 1.041 82 E CA -0.035 56.397 56.400 0.054 0.000 0.883 82 E CB -0.157 29.577 29.700 0.056 0.000 1.024 82 E HN 0.563 8.936 8.360 0.022 0.000 0.470 83 E N 0.910 121.136 120.200 0.043 0.000 2.110 83 E HA -0.329 4.047 4.350 0.043 0.000 0.193 83 E C 1.628 178.265 176.600 0.062 0.000 0.988 83 E CA 3.065 59.491 56.400 0.044 0.000 0.804 83 E CB -0.284 29.433 29.700 0.027 0.000 0.745 83 E HN -0.479 7.809 8.360 0.032 0.091 0.458 84 E N -1.076 119.161 120.200 0.061 0.000 2.002 84 E HA -0.358 4.026 4.350 0.056 0.000 0.205 84 E C 2.211 178.877 176.600 0.111 0.000 1.020 84 E CA 3.023 59.465 56.400 0.070 0.000 0.856 84 E CB -0.254 29.481 29.700 0.058 0.000 0.788 84 E HN -0.349 8.030 8.360 0.050 0.011 0.477 85 I N -1.068 119.587 120.570 0.141 0.000 2.143 85 I HA -0.479 3.833 4.170 0.238 0.000 0.245 85 I C 2.048 178.311 176.117 0.243 0.000 1.068 85 I CA 3.858 65.292 61.300 0.223 0.000 1.326 85 I CB -0.329 37.824 38.000 0.255 0.000 1.028 85 I HN -0.207 8.075 8.210 0.121 0.000 0.412 86 R N -0.763 119.853 120.500 0.193 0.000 2.122 86 R HA -0.499 3.968 4.340 0.210 0.000 0.236 86 R C 2.172 178.586 176.300 0.192 0.000 1.129 86 R CA 3.336 59.544 56.100 0.181 0.000 0.925 86 R CB -0.581 29.779 30.300 0.101 0.000 0.850 86 R HN -0.452 7.912 8.270 0.159 0.002 0.431 87 E N -1.089 119.186 120.200 0.125 0.000 2.086 87 E HA -0.456 3.940 4.350 0.077 0.000 0.205 87 E C 2.179 178.831 176.600 0.087 0.000 1.027 87 E CA 3.021 59.474 56.400 0.087 0.000 0.830 87 E CB -0.107 29.624 29.700 0.052 0.000 0.751 87 E HN -0.031 8.391 8.360 0.104 0.000 0.456 88 A N -2.186 120.698 122.820 0.107 0.000 1.997 88 A HA -0.273 4.004 4.320 -0.072 0.000 0.221 88 A C 1.952 179.620 177.584 0.141 0.000 1.172 88 A CA 2.970 55.050 52.037 0.073 0.000 0.645 88 A CB -0.776 18.341 19.000 0.196 0.000 0.813 88 A HN -0.397 7.828 8.150 0.125 0.000 0.454 89 F N -0.078 119.913 119.950 0.068 0.000 2.060 89 F HA -0.401 4.187 4.527 0.102 0.000 0.295 89 F C 1.326 177.153 175.800 0.044 0.000 1.120 89 F CA 3.839 61.857 58.000 0.030 0.000 1.205 89 F CB 0.232 39.180 39.000 -0.086 0.000 0.986 89 F HN -0.043 8.305 8.300 0.335 0.153 0.470 90 R N -1.542 119.077 120.500 0.199 0.000 2.170 90 R HA -0.450 3.950 4.340 0.099 0.000 0.242 90 R C 1.844 178.133 176.300 -0.019 0.000 1.145 90 R CA 3.239 59.389 56.100 0.084 0.000 0.984 90 R CB -0.208 30.141 30.300 0.082 0.000 0.869 90 R HN -0.481 7.952 8.270 0.271 0.000 0.455 91 V N -1.783 118.086 119.914 -0.076 0.000 2.237 91 V HA -0.374 3.672 4.120 -0.123 0.000 0.245 91 V C 1.403 177.371 176.094 -0.210 0.000 1.046 91 V CA 3.349 65.539 62.300 -0.184 0.000 1.007 91 V CB -0.103 31.530 31.823 -0.317 0.000 0.638 91 V HN -0.157 7.884 8.190 -0.043 0.123 0.445 92 F N -3.073 116.788 119.950 -0.148 0.000 2.115 92 F HA -0.380 4.077 4.527 -0.118 0.000 0.300 92 F C 0.670 176.370 175.800 -0.167 0.000 1.092 92 F CA 2.989 60.881 58.000 -0.180 0.000 1.245 92 F CB -0.137 38.680 39.000 -0.305 0.000 0.995 92 F HN -0.873 7.204 8.300 -0.371 0.000 0.481 93 D N -2.220 118.165 120.400 -0.025 0.000 2.374 93 D HA 0.050 4.964 4.640 -0.008 -0.279 0.240 93 D C -0.416 175.878 176.300 -0.009 0.000 1.229 93 D CA 0.185 54.169 54.000 -0.028 0.000 0.895 93 D CB -0.689 40.079 40.800 -0.054 0.000 1.046 93 D HN -0.777 7.543 8.370 -0.080 0.001 0.498 94 K N 4.962 125.362 120.400 -0.001 0.000 2.167 94 K HA -0.178 4.133 4.320 -0.015 0.000 0.203 94 K C 0.203 176.802 176.600 -0.002 0.000 1.052 94 K CA 1.333 57.615 56.287 -0.008 0.000 0.956 94 K CB 0.297 32.791 32.500 -0.012 0.000 0.735 94 K HN -0.188 8.175 8.250 0.009 -0.107 0.451 95 D N -0.458 119.947 120.400 0.008 0.000 3.161 95 D HA 0.043 4.688 4.640 0.008 0.000 0.224 95 D C 0.562 176.887 176.300 0.042 0.000 1.180 95 D CA -0.792 53.218 54.000 0.016 0.000 1.207 95 D CB -0.257 40.549 40.800 0.010 0.000 1.008 95 D HN -0.167 8.596 8.370 0.012 -0.386 0.316 96 G N -2.741 106.097 108.800 0.064 0.000 2.670 96 G HA2 -0.261 3.754 3.960 0.093 0.000 0.233 96 G HA3 -0.261 3.786 3.960 0.145 0.000 0.233 96 G C -0.766 174.208 174.900 0.125 0.000 1.251 96 G CA -0.131 45.035 45.100 0.110 0.000 0.849 96 G HN -0.040 8.282 8.290 0.052 0.000 0.588 97 N N -0.089 118.685 118.700 0.125 0.000 2.399 97 N HA 0.111 5.077 4.740 0.075 -0.182 0.280 97 N C -0.462 175.040 175.510 -0.014 0.000 1.008 97 N CA -0.817 52.281 53.050 0.080 0.000 0.894 97 N CB 1.641 40.171 38.487 0.071 0.000 1.273 97 N HN -0.042 8.417 8.380 0.130 0.000 0.486 98 G N 1.776 110.487 108.800 -0.147 0.000 3.509 98 G HA2 -0.104 3.631 3.960 -0.374 0.000 0.220 98 G HA3 -0.104 3.069 3.960 -1.311 0.000 0.220 98 G C -2.201 171.981 174.900 -1.196 0.000 0.951 98 G CA 0.872 45.495 45.100 -0.796 0.000 0.844 98 G HN 0.319 8.876 8.290 -0.012 -0.275 0.568 99 F N -2.354 117.669 119.950 0.120 0.000 2.668 99 F HA 0.864 5.666 4.527 0.108 -0.211 0.309 99 F C -1.374 174.415 175.800 -0.018 0.000 1.117 99 F CA -2.316 55.725 58.000 0.068 0.000 0.951 99 F CB 2.819 41.852 39.000 0.056 0.000 1.323 99 F HN -0.927 7.515 8.300 0.095 -0.085 0.451 100 I N 1.442 122.093 120.570 0.136 0.000 2.392 100 I HA 0.243 4.414 4.170 0.002 0.000 0.295 100 I C -0.669 175.476 176.117 0.047 0.000 0.985 100 I CA -0.839 60.472 61.300 0.019 0.000 1.221 100 I CB 2.716 40.663 38.000 -0.087 0.000 1.366 100 I HN -0.032 8.274 8.210 0.160 0.000 0.467 101 S N 6.063 121.783 115.700 0.032 0.000 2.664 101 S HA 0.372 4.855 4.470 0.021 0.000 0.304 101 S C 0.261 174.870 174.600 0.015 0.000 1.099 101 S CA -2.511 55.702 58.200 0.022 0.000 1.003 101 S CB 2.921 66.133 63.200 0.019 0.000 1.092 101 S HN -0.350 8.128 8.310 0.027 -0.151 0.525 102 A N 4.017 126.844 122.820 0.012 0.000 1.858 102 A HA -0.314 4.012 4.320 0.010 0.000 0.216 102 A C 1.455 179.055 177.584 0.027 0.000 1.190 102 A CA 3.444 55.489 52.037 0.014 0.000 0.617 102 A CB -0.347 18.659 19.000 0.010 0.000 0.827 102 A HN 0.756 8.911 8.150 0.009 0.000 0.443 103 A N -0.798 122.039 122.820 0.028 0.000 1.877 103 A HA -0.356 4.001 4.320 0.060 0.000 0.216 103 A C 1.767 179.387 177.584 0.061 0.000 1.186 103 A CA 2.813 54.878 52.037 0.046 0.000 0.620 103 A CB -0.954 18.062 19.000 0.027 0.000 0.822 103 A HN 0.013 8.174 8.150 0.018 0.000 0.443 104 E N -0.806 119.416 120.200 0.037 0.000 2.033 104 E HA -0.343 4.019 4.350 0.020 0.000 0.199 104 E C 2.182 178.826 176.600 0.074 0.000 1.011 104 E CA 2.898 59.322 56.400 0.039 0.000 0.815 104 E CB 0.034 29.750 29.700 0.027 0.000 0.755 104 E HN -0.578 7.796 8.360 0.025 0.000 0.451 105 L N -0.370 120.890 121.223 0.061 0.000 2.042 105 L HA -0.305 4.101 4.340 0.110 0.000 0.210 105 L C 1.508 178.428 176.870 0.082 0.000 1.076 105 L CA 2.679 57.565 54.840 0.076 0.000 0.749 105 L CB -0.334 41.744 42.059 0.032 0.000 0.893 105 L HN -0.266 7.988 8.230 0.041 0.000 0.432 106 R N -1.438 119.103 120.500 0.069 0.000 2.134 106 R HA -0.585 3.773 4.340 0.030 0.000 0.248 106 R C 2.182 178.515 176.300 0.055 0.000 1.143 106 R CA 3.656 59.789 56.100 0.054 0.000 0.957 106 R CB -0.570 29.765 30.300 0.058 0.000 0.867 106 R HN 0.189 8.387 8.270 0.059 0.107 0.441 107 H N -0.749 118.325 119.070 0.008 0.000 2.353 107 H HA -0.164 4.391 4.556 -0.002 0.000 0.300 107 H C 2.603 177.932 175.328 0.002 0.000 1.090 107 H CA 3.910 59.959 56.048 0.002 0.000 1.327 107 H CB 0.488 30.250 29.762 -0.000 0.000 1.383 107 H HN -0.545 7.873 8.280 0.226 -0.002 0.508 108 V N -1.140 118.850 119.914 0.127 0.000 3.141 108 V HA -0.339 3.807 4.120 0.044 0.000 0.265 108 V C 1.057 177.183 176.094 0.053 0.000 1.126 108 V CA 2.910 65.253 62.300 0.071 0.000 1.141 108 V CB 0.183 32.060 31.823 0.091 0.000 0.743 108 V HN -0.612 7.594 8.190 0.152 0.075 0.492 109 M N -2.125 117.504 119.600 0.048 0.000 2.516 109 M HA 0.104 4.614 4.480 0.050 0.000 0.259 109 M C 0.492 176.785 176.300 -0.013 0.000 1.146 109 M CA 0.947 56.266 55.300 0.032 0.000 1.122 109 M CB 1.062 33.683 32.600 0.035 0.000 1.341 109 M HN 0.263 8.316 8.290 0.053 0.268 0.478 110 T N -1.864 112.663 114.554 -0.045 0.000 3.014 110 T HA -0.256 4.057 4.350 -0.062 0.000 0.263 110 T C 1.685 176.336 174.700 -0.081 0.000 1.078 110 T CA 2.221 64.272 62.100 -0.081 0.000 1.135 110 T CB -0.012 68.766 68.868 -0.150 0.000 0.895 110 T HN -0.100 8.001 8.240 -0.043 0.113 0.480 111 N N 1.055 119.711 118.700 -0.075 0.000 2.133 111 N HA -0.372 4.325 4.740 -0.071 0.000 0.193 111 N C 1.404 176.873 175.510 -0.069 0.000 1.012 111 N CA 2.843 55.853 53.050 -0.067 0.000 0.871 111 N CB 0.062 38.517 38.487 -0.053 0.000 1.011 111 N HN -0.616 7.725 8.380 -0.065 0.000 0.435 112 L N -3.095 118.088 121.223 -0.066 0.000 1.842 112 L HA -0.172 4.110 4.340 -0.095 0.000 0.229 112 L C 1.066 177.900 176.870 -0.060 0.000 1.096 112 L CA 2.070 56.866 54.840 -0.073 0.000 0.859 112 L CB 0.465 42.487 42.059 -0.062 0.000 0.897 112 L HN -0.769 7.414 8.230 -0.056 0.014 0.445 113 G N -6.735 102.037 108.800 -0.047 0.000 2.761 113 G HA2 -0.096 3.841 3.960 -0.038 0.000 0.230 113 G HA3 -0.096 3.841 3.960 -0.038 0.000 0.230 113 G C -0.828 174.056 174.900 -0.027 0.000 1.659 113 G CA -0.698 44.380 45.100 -0.038 0.000 0.998 113 G HN 0.013 8.277 8.290 -0.042 0.000 0.506 114 E N 0.198 120.384 120.200 -0.023 0.000 2.611 114 E HA 0.076 4.419 4.350 -0.011 0.000 0.284 114 E C -0.757 175.837 176.600 -0.012 0.000 0.800 114 E CA 0.480 56.872 56.400 -0.013 0.000 1.264 114 E CB 1.089 30.784 29.700 -0.009 0.000 1.735 114 E HN 0.204 8.549 8.360 -0.026 0.000 0.526 115 K N 0.187 120.580 120.400 -0.010 0.000 3.506 115 K HA 0.106 4.419 4.320 -0.012 0.000 0.154 115 K C -1.674 174.921 176.600 -0.009 0.000 0.966 115 K CA 0.076 56.357 56.287 -0.010 0.000 0.896 115 K CB -0.340 32.157 32.500 -0.006 0.000 0.679 115 K HN 0.076 8.320 8.250 -0.009 0.000 0.422 116 L N -1.199 120.017 121.223 -0.011 0.000 2.397 116 L HA 0.589 5.158 4.340 -0.007 -0.232 0.266 116 L C -0.010 176.854 176.870 -0.011 0.000 1.040 116 L CA -0.971 53.864 54.840 -0.009 0.000 0.800 116 L CB 2.123 44.179 42.059 -0.006 0.000 1.324 116 L HN -0.184 8.038 8.230 -0.014 0.000 0.469 117 T N -2.474 112.075 114.554 -0.008 0.000 2.640 117 T HA 0.094 4.437 4.350 -0.012 0.000 0.268 117 T C -0.735 173.963 174.700 -0.002 0.000 1.406 117 T CA -0.455 61.640 62.100 -0.008 0.000 1.078 117 T CB 1.401 70.265 68.868 -0.008 0.000 1.923 117 T HN -0.135 8.101 8.240 -0.006 0.000 0.431 118 D N 0.059 120.459 120.400 -0.000 0.000 2.269 118 D HA 0.086 4.729 4.640 0.006 0.000 0.220 118 D C 1.716 178.017 176.300 0.001 0.000 0.962 118 D CA 2.844 56.846 54.000 0.003 0.000 0.884 118 D CB 0.464 41.267 40.800 0.005 0.000 1.023 118 D HN 0.242 8.611 8.370 -0.002 0.000 0.484 119 E N 0.576 120.776 120.200 -0.001 0.000 2.023 119 E HA -0.323 4.027 4.350 -0.001 0.000 0.196 119 E C 2.168 178.767 176.600 -0.003 0.000 1.003 119 E CA 3.550 59.949 56.400 -0.001 0.000 0.809 119 E CB -0.225 29.474 29.700 -0.002 0.000 0.755 119 E HN 0.280 8.640 8.360 -0.001 0.000 0.449 120 E N -2.046 118.152 120.200 -0.003 0.000 2.033 120 E HA -0.322 4.025 4.350 -0.004 0.000 0.199 120 E C 2.395 178.992 176.600 -0.005 0.000 1.011 120 E CA 2.912 59.309 56.400 -0.004 0.000 0.815 120 E CB -0.365 29.332 29.700 -0.005 0.000 0.755 120 E HN 0.091 8.449 8.360 -0.003 0.000 0.451 121 V N -0.301 119.610 119.914 -0.005 0.000 2.317 121 V HA -0.516 3.597 4.120 -0.011 0.000 0.251 121 V C 1.605 177.694 176.094 -0.008 0.000 1.065 121 V CA 3.830 66.126 62.300 -0.007 0.000 1.049 121 V CB -0.314 31.507 31.823 -0.004 0.000 0.651 121 V HN -0.584 7.603 8.190 -0.004 0.000 0.450 122 D N -0.541 119.857 120.400 -0.004 0.000 2.133 122 D HA -0.478 4.161 4.640 -0.002 0.000 0.192 122 D C 2.022 178.320 176.300 -0.004 0.000 1.001 122 D CA 4.547 58.545 54.000 -0.003 0.000 0.844 122 D CB -0.074 40.725 40.800 -0.001 0.000 0.944 122 D HN -0.044 8.246 8.370 -0.003 0.078 0.447 123 E N -1.764 118.433 120.200 -0.005 0.000 2.204 123 E HA -0.285 4.062 4.350 -0.004 0.000 0.195 123 E C 2.422 179.018 176.600 -0.008 0.000 0.990 123 E CA 2.583 58.979 56.400 -0.005 0.000 0.821 123 E CB -0.228 29.469 29.700 -0.005 0.000 0.750 123 E HN -0.276 8.001 8.360 -0.005 0.080 0.477 124 M N -1.014 118.579 119.600 -0.011 0.000 2.193 124 M HA -0.235 4.235 4.480 -0.016 0.000 0.265 124 M C 2.677 178.966 176.300 -0.018 0.000 1.071 124 M CA 3.134 58.423 55.300 -0.017 0.000 1.140 124 M CB 0.324 32.910 32.600 -0.024 0.000 1.369 124 M HN -0.267 7.849 8.290 -0.011 0.167 0.423 125 I N -0.208 120.352 120.570 -0.015 0.000 2.353 125 I HA -0.504 3.657 4.170 -0.015 0.000 0.248 125 I C 1.706 177.824 176.117 0.001 0.000 1.119 125 I CA 3.927 65.221 61.300 -0.010 0.000 1.417 125 I CB -0.280 37.715 38.000 -0.008 0.000 1.078 125 I HN 0.646 8.743 8.210 -0.014 0.104 0.421 126 R N -0.346 120.154 120.500 0.000 0.000 2.070 126 R HA -0.431 3.913 4.340 0.007 0.000 0.232 126 R C 1.432 177.735 176.300 0.004 0.000 1.138 126 R CA 3.875 59.977 56.100 0.004 0.000 0.936 126 R CB 0.063 30.364 30.300 0.002 0.000 0.839 126 R HN 0.236 8.396 8.270 -0.003 0.108 0.429 127 E N -2.915 117.284 120.200 -0.001 0.000 2.153 127 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 127 E C 1.189 177.788 176.600 -0.001 0.000 0.988 127 E CA 2.358 58.757 56.400 -0.002 0.000 0.811 127 E CB -0.027 29.669 29.700 -0.006 0.000 0.746 127 E HN -0.682 7.676 8.360 -0.003 0.000 0.466 128 A N -3.108 119.711 122.820 -0.001 0.000 1.929 128 A HA -0.114 4.205 4.320 -0.002 0.000 0.216 128 A C 0.504 178.099 177.584 0.018 0.000 1.176 128 A CA 1.264 53.303 52.037 0.003 0.000 0.628 128 A CB 0.389 19.389 19.000 -0.001 0.000 0.816 128 A HN -0.737 7.307 8.150 -0.003 0.105 0.444 129 D N -0.317 120.096 120.400 0.022 0.000 2.600 129 D HA 0.000 4.836 4.640 0.047 -0.167 0.226 129 D C 0.238 176.554 176.300 0.028 0.000 1.119 129 D CA -0.714 53.306 54.000 0.034 0.000 1.051 129 D CB -1.405 39.416 40.800 0.035 0.000 1.106 129 D HN -0.065 8.121 8.370 0.015 0.194 0.491 130 I N 2.023 122.608 120.570 0.025 0.000 2.113 130 I HA -0.627 3.551 4.170 0.014 0.000 0.242 130 I C 1.234 177.365 176.117 0.023 0.000 1.057 130 I CA 3.442 64.754 61.300 0.020 0.000 1.314 130 I CB 0.095 38.106 38.000 0.018 0.000 1.022 130 I HN 0.060 8.235 8.210 0.027 0.051 0.408 131 D N -1.510 118.909 120.400 0.031 0.000 2.103 131 D HA -0.265 4.391 4.640 0.027 0.000 0.190 131 D C 1.200 177.516 176.300 0.027 0.000 0.997 131 D CA 2.005 56.024 54.000 0.032 0.000 0.833 131 D CB 0.252 41.078 40.800 0.043 0.000 0.961 131 D HN -0.622 7.915 8.370 0.037 -0.145 0.447 132 G N -2.396 106.422 108.800 0.030 0.000 2.141 132 G HA2 -0.321 3.704 3.960 0.022 0.000 0.195 132 G HA3 -0.321 3.650 3.960 0.018 0.000 0.195 132 G C -0.089 174.825 174.900 0.023 0.000 1.012 132 G CA -0.221 44.893 45.100 0.023 0.000 0.696 132 G HN 0.153 8.584 8.290 0.037 -0.119 0.508 133 D N -0.083 120.337 120.400 0.033 0.000 2.178 133 D HA -0.177 4.476 4.640 0.022 0.000 0.202 133 D C 1.074 177.384 176.300 0.017 0.000 0.974 133 D CA 1.247 55.265 54.000 0.029 0.000 0.841 133 D CB 0.370 41.199 40.800 0.048 0.000 0.953 133 D HN -0.168 8.307 8.370 0.043 -0.079 0.478 134 G N -0.978 107.835 108.800 0.022 0.000 3.345 134 G HA2 -0.183 3.781 3.960 0.007 0.000 0.199 134 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.199 134 G C -1.407 173.504 174.900 0.019 0.000 1.057 134 G CA 0.017 45.123 45.100 0.009 0.000 0.865 134 G HN -0.231 8.324 8.290 0.033 -0.245 0.449 135 Q N -0.869 118.957 119.800 0.042 0.000 2.633 135 Q HA 0.296 4.665 4.340 0.049 0.000 0.292 135 Q C -1.753 174.314 176.000 0.111 0.000 1.089 135 Q CA -2.395 53.451 55.803 0.072 0.000 0.811 135 Q CB 3.564 32.357 28.738 0.091 0.000 1.472 135 Q HN -0.487 7.813 8.270 0.050 0.000 0.464 136 V N 0.315 120.299 119.914 0.117 0.000 2.407 136 V HA 0.107 4.430 4.120 0.112 -0.136 0.278 136 V C -0.783 175.425 176.094 0.190 0.000 1.037 136 V CA -1.230 61.142 62.300 0.120 0.000 0.900 136 V CB -0.415 31.443 31.823 0.058 0.000 0.983 136 V HN -0.135 8.115 8.190 0.101 0.000 0.459 137 N N 6.287 125.109 118.700 0.204 0.000 2.514 137 N HA 0.229 5.100 4.740 0.218 0.000 0.299 137 N C 0.454 176.117 175.510 0.256 0.000 1.292 137 N CA -0.996 52.188 53.050 0.224 0.000 0.963 137 N CB 2.358 40.968 38.487 0.206 0.000 1.124 137 N HN -0.423 8.296 8.380 0.173 -0.236 0.580 138 Y N 0.187 120.542 120.300 0.093 0.000 2.365 138 Y HA -0.122 4.464 4.550 0.060 0.000 0.293 138 Y C 1.462 177.467 175.900 0.176 0.000 1.119 138 Y CA 3.852 61.976 58.100 0.040 0.000 1.203 138 Y CB 0.848 39.178 38.460 -0.216 0.000 1.026 138 Y HN 0.559 8.978 8.280 0.231 0.000 0.549 139 E N -0.345 120.019 120.200 0.273 0.000 1.998 139 E HA -0.486 3.988 4.350 0.207 0.000 0.196 139 E C 1.928 178.599 176.600 0.119 0.000 1.003 139 E CA 4.096 60.606 56.400 0.184 0.000 0.829 139 E CB -0.455 29.322 29.700 0.128 0.000 0.777 139 E HN -0.031 8.476 8.360 0.245 0.000 0.460 140 E N -2.030 118.237 120.200 0.111 0.000 2.284 140 E HA -0.362 4.010 4.350 0.037 0.000 0.200 140 E C 2.259 178.893 176.600 0.057 0.000 1.008 140 E CA 2.740 59.182 56.400 0.070 0.000 0.829 140 E CB -0.523 29.225 29.700 0.080 0.000 0.744 140 E HN 0.407 8.841 8.360 0.124 0.000 0.491 141 F N -0.399 119.518 119.950 -0.055 0.000 2.219 141 F HA -0.107 4.375 4.527 -0.075 0.000 0.294 141 F C 0.617 176.328 175.800 -0.149 0.000 1.086 141 F CA 2.681 60.616 58.000 -0.109 0.000 1.330 141 F CB 0.677 39.600 39.000 -0.128 0.000 1.047 141 F HN -0.836 7.445 8.300 0.230 0.157 0.495 142 V N -2.167 117.518 119.914 -0.380 0.000 3.623 142 V HA -0.259 3.351 4.120 -0.851 0.000 0.271 142 V C 0.511 176.473 176.094 -0.221 0.000 1.248 142 V CA 1.620 63.663 62.300 -0.429 0.000 1.156 142 V CB -0.271 31.557 31.823 0.009 0.000 0.870 142 V HN 0.308 8.319 8.190 0.021 0.192 0.453 143 T N -0.202 114.257 114.554 -0.157 0.000 3.000 143 T HA -0.056 4.251 4.350 -0.073 0.000 0.248 143 T C 0.289 174.926 174.700 -0.105 0.000 1.034 143 T CA 2.325 64.373 62.100 -0.087 0.000 1.060 143 T CB 0.588 69.439 68.868 -0.027 0.000 0.983 143 T HN -0.069 7.968 8.240 -0.147 0.116 0.482 144 M N 1.031 120.545 119.600 -0.144 0.000 2.325 144 M HA -0.084 4.347 4.480 -0.081 0.000 0.265 144 M C 0.461 176.667 176.300 -0.156 0.000 1.094 144 M CA 2.882 58.110 55.300 -0.119 0.000 1.161 144 M CB 1.251 33.795 32.600 -0.093 0.000 1.358 144 M HN -0.572 7.611 8.290 -0.179 0.000 0.446 145 M N -1.871 117.568 119.600 -0.269 0.000 2.551 145 M HA 0.103 4.489 4.480 -0.157 0.000 0.252 145 M C -1.187 174.975 176.300 -0.230 0.000 1.219 145 M CA -0.727 54.421 55.300 -0.253 0.000 0.978 145 M CB 0.131 32.519 32.600 -0.352 0.000 1.533 145 M HN -0.794 7.266 8.290 -0.383 0.000 0.474 146 T N -0.059 114.379 114.554 -0.194 0.000 2.906 146 T HA -0.187 4.072 4.350 -0.151 0.000 0.320 146 T C 0.358 175.012 174.700 -0.076 0.000 1.088 146 T CA 0.430 62.452 62.100 -0.130 0.000 1.120 146 T CB 0.702 69.516 68.868 -0.090 0.000 1.000 146 T HN -0.637 7.396 8.240 -0.186 0.095 0.550 147 S N 6.206 121.877 115.700 -0.048 0.000 2.700 147 S HA 0.045 4.507 4.470 -0.013 0.000 0.321 147 S C -0.225 174.368 174.600 -0.011 0.000 1.161 147 S CA 0.349 58.538 58.200 -0.018 0.000 1.078 147 S CB -0.776 62.423 63.200 -0.002 0.000 1.302 147 S HN 0.282 8.563 8.310 -0.048 0.000 0.540 148 K N 0.000 120.393 120.400 -0.012 0.000 2.780 148 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 148 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 148 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 148 K HN 0.000 8.240 8.250 -0.016 0.000 0.543