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 2k0e_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK 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 4.320 4.320 0.000 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 D N -0.640 119.758 120.400 -0.002 0.000 2.259 2 D HA -0.011 4.632 4.640 0.004 0.000 0.216 2 D C 0.175 176.470 176.300 -0.008 0.000 0.961 2 D CA 0.663 54.662 54.000 -0.002 0.000 0.878 2 D CB 0.623 41.420 40.800 -0.004 0.000 1.009 2 D HN 0.098 8.465 8.370 -0.005 0.000 0.490 3 Q N 0.052 119.841 119.800 -0.018 0.000 2.259 3 Q HA 0.070 4.390 4.340 -0.033 0.000 0.249 3 Q C -0.657 175.315 176.000 -0.046 0.000 0.914 3 Q CA -0.507 55.277 55.803 -0.032 0.000 0.904 3 Q CB 1.041 29.759 28.738 -0.033 0.000 1.213 3 Q HN -0.277 7.983 8.270 -0.016 0.000 0.428 4 L N 2.693 123.872 121.223 -0.074 0.000 2.436 4 L HA 0.243 4.676 4.340 -0.107 -0.157 0.265 4 L C 1.132 177.932 176.870 -0.118 0.000 1.168 4 L CA -0.633 54.134 54.840 -0.122 0.000 0.815 4 L CB 0.809 42.740 42.059 -0.213 0.000 1.109 4 L HN 0.157 8.343 8.230 -0.073 0.000 0.462 5 T N -0.425 114.052 114.554 -0.129 0.000 2.874 5 T HA 0.184 4.488 4.350 -0.077 0.000 0.281 5 T C 0.793 175.424 174.700 -0.115 0.000 0.994 5 T CA -1.657 60.383 62.100 -0.100 0.000 1.015 5 T CB 1.911 70.736 68.868 -0.071 0.000 1.028 5 T HN 0.084 8.415 8.240 -0.164 -0.190 0.523 6 E N 2.294 122.447 120.200 -0.077 0.000 2.118 6 E HA -0.336 3.971 4.350 -0.070 0.000 0.195 6 E C 2.460 179.018 176.600 -0.071 0.000 0.992 6 E CA 3.642 60.004 56.400 -0.064 0.000 0.804 6 E CB -0.383 29.295 29.700 -0.037 0.000 0.741 6 E HN 0.669 8.995 8.360 -0.058 0.000 0.458 7 E N -1.133 119.026 120.200 -0.069 0.000 2.110 7 E HA -0.288 4.038 4.350 -0.040 0.000 0.193 7 E C 2.474 179.007 176.600 -0.112 0.000 0.988 7 E CA 2.782 59.144 56.400 -0.063 0.000 0.804 7 E CB -0.573 29.104 29.700 -0.040 0.000 0.745 7 E HN 0.242 8.564 8.360 -0.064 0.000 0.458 8 Q N -1.410 118.260 119.800 -0.217 0.000 2.187 8 Q HA -0.196 3.960 4.340 -0.307 0.000 0.199 8 Q C 2.650 178.217 176.000 -0.722 0.000 0.957 8 Q CA 2.717 58.243 55.803 -0.462 0.000 0.857 8 Q CB 0.454 28.833 28.738 -0.597 0.000 0.929 8 Q HN -0.735 7.339 8.270 -0.190 0.082 0.453 9 I N 0.050 120.359 120.570 -0.436 0.000 2.315 9 I HA -0.486 3.492 4.170 -0.320 0.000 0.248 9 I C 1.280 177.407 176.117 0.016 0.000 1.117 9 I CA 3.543 64.698 61.300 -0.241 0.000 1.404 9 I CB -0.407 37.517 38.000 -0.128 0.000 1.071 9 I HN 0.063 8.079 8.210 -0.325 0.000 0.419 10 A N 0.471 123.283 122.820 -0.013 0.000 1.884 10 A HA -0.466 3.889 4.320 0.059 0.000 0.219 10 A C 1.968 179.603 177.584 0.086 0.000 1.197 10 A CA 3.601 55.660 52.037 0.036 0.000 0.637 10 A CB -1.036 17.967 19.000 0.004 0.000 0.827 10 A HN 0.058 8.168 8.150 -0.067 0.000 0.450 11 E N -2.252 118.006 120.200 0.096 0.000 2.347 11 E HA -0.219 4.220 4.350 0.148 0.000 0.196 11 E C 2.586 179.435 176.600 0.415 0.000 1.008 11 E CA 2.289 58.812 56.400 0.204 0.000 0.852 11 E CB -0.104 29.728 29.700 0.220 0.000 0.783 11 E HN -0.565 7.810 8.360 0.026 0.000 0.505 12 F N -0.342 119.734 119.950 0.210 0.000 2.569 12 F HA 0.045 4.824 4.527 0.419 0.000 0.295 12 F C 1.923 177.974 175.800 0.418 0.000 1.115 12 F CA -0.667 57.563 58.000 0.383 0.000 1.450 12 F CB -0.524 38.691 39.000 0.358 0.000 1.107 12 F HN -0.066 8.327 8.300 0.292 0.082 0.563 13 K N 1.096 121.776 120.400 0.467 0.000 2.026 13 K HA -0.379 3.779 4.320 -0.270 0.000 0.208 13 K C 1.970 178.564 176.600 -0.010 0.000 1.048 13 K CA 4.136 60.447 56.287 0.041 0.000 0.929 13 K CB -0.085 32.363 32.500 -0.087 0.000 0.713 13 K HN 0.427 8.838 8.250 0.440 0.104 0.439 14 E N -1.572 118.655 120.200 0.045 0.000 2.106 14 E HA -0.247 4.090 4.350 -0.022 0.000 0.192 14 E C 2.312 178.884 176.600 -0.046 0.000 0.984 14 E CA 2.611 59.015 56.400 0.008 0.000 0.806 14 E CB -0.229 29.500 29.700 0.048 0.000 0.750 14 E HN -0.315 8.044 8.360 0.098 0.060 0.458 15 A N -0.849 121.936 122.820 -0.058 0.000 1.930 15 A HA -0.185 3.982 4.320 -0.254 0.000 0.217 15 A C 1.747 178.808 177.584 -0.873 0.000 1.175 15 A CA 2.749 54.572 52.037 -0.357 0.000 0.627 15 A CB -0.738 18.162 19.000 -0.168 0.000 0.815 15 A HN -0.094 7.999 8.150 0.085 0.108 0.443 16 F N -0.534 118.932 119.950 -0.806 0.000 2.069 16 F HA -0.467 3.205 4.527 -1.425 0.000 0.298 16 F C 1.397 176.859 175.800 -0.562 0.000 1.113 16 F CA 3.332 60.770 58.000 -0.935 0.000 1.214 16 F CB 0.422 38.985 39.000 -0.729 0.000 0.978 16 F HN -0.514 7.662 8.300 -0.207 0.000 0.474 17 S N -0.808 114.777 115.700 -0.192 0.000 2.383 17 S HA -0.351 3.992 4.470 -0.212 0.000 0.227 17 S C 1.605 176.124 174.600 -0.136 0.000 1.026 17 S CA 2.992 61.101 58.200 -0.151 0.000 0.981 17 S CB 0.230 63.391 63.200 -0.065 0.000 0.818 17 S HN -0.678 7.580 8.310 -0.088 0.000 0.472 18 L N 0.550 121.698 121.223 -0.126 0.000 2.131 18 L HA -0.229 4.125 4.340 0.023 0.000 0.210 18 L C 1.113 178.082 176.870 0.165 0.000 1.092 18 L CA 2.357 57.212 54.840 0.025 0.000 0.759 18 L CB 0.062 42.184 42.059 0.104 0.000 0.903 18 L HN -0.734 7.281 8.230 -0.203 0.093 0.435 19 F N -6.098 113.787 119.950 -0.108 0.000 2.456 19 F HA -0.168 4.319 4.527 -0.067 0.000 0.298 19 F C 0.158 175.866 175.800 -0.153 0.000 1.104 19 F CA -0.520 57.410 58.000 -0.116 0.000 1.435 19 F CB -0.063 38.854 39.000 -0.138 0.000 1.078 19 F HN -0.873 7.354 8.300 -0.107 0.009 0.546 20 D N -1.357 119.018 120.400 -0.042 0.000 2.317 20 D HA -0.082 4.616 4.640 -0.108 -0.123 0.252 20 D C 0.086 176.353 176.300 -0.055 0.000 1.174 20 D CA 0.436 54.367 54.000 -0.114 0.000 0.866 20 D CB 1.128 41.785 40.800 -0.238 0.000 1.127 20 D HN -0.897 7.273 8.370 -0.103 0.138 0.467 21 K N 6.899 127.274 120.400 -0.042 0.000 2.116 21 K HA -0.095 4.213 4.320 -0.019 0.000 0.203 21 K C 1.007 177.589 176.600 -0.030 0.000 1.052 21 K CA 1.329 57.599 56.287 -0.027 0.000 0.952 21 K CB 0.518 33.004 32.500 -0.023 0.000 0.729 21 K HN 0.530 9.049 8.250 -0.048 -0.299 0.446 22 D N -3.663 116.714 120.400 -0.038 0.000 2.249 22 D HA -0.040 4.586 4.640 -0.024 0.000 0.205 22 D C 1.239 177.519 176.300 -0.033 0.000 0.962 22 D CA 0.962 54.943 54.000 -0.031 0.000 0.860 22 D CB 0.821 41.603 40.800 -0.029 0.000 0.955 22 D HN -0.606 8.092 8.370 -0.049 -0.358 0.505 23 G N 0.615 109.387 108.800 -0.047 0.000 2.171 23 G HA2 -0.357 3.568 3.960 -0.058 0.000 0.238 23 G HA3 -0.357 3.582 3.960 -0.034 0.000 0.238 23 G C -0.556 174.320 174.900 -0.041 0.000 1.039 23 G CA 0.161 45.233 45.100 -0.046 0.000 0.759 23 G HN -0.033 8.414 8.290 -0.061 -0.194 0.501 24 D N 0.859 121.232 120.400 -0.045 0.000 2.358 24 D HA 0.119 4.751 4.640 -0.013 0.000 0.287 24 D C 0.237 176.534 176.300 -0.005 0.000 1.181 24 D CA -0.888 53.099 54.000 -0.021 0.000 1.103 24 D CB 0.999 41.790 40.800 -0.014 0.000 1.168 24 D HN -0.447 8.102 8.370 -0.059 -0.215 0.552 25 G N -5.229 103.597 108.800 0.044 0.000 3.839 25 G HA2 0.109 4.231 3.960 0.270 0.000 0.286 25 G HA3 0.109 4.157 3.960 0.148 0.000 0.286 25 G C -1.274 173.754 174.900 0.214 0.000 1.005 25 G CA -0.124 45.078 45.100 0.169 0.000 0.824 25 G HN 0.151 8.459 8.290 0.030 0.000 0.489 26 T N -1.580 113.006 114.554 0.054 0.000 2.848 26 T HA 0.552 5.132 4.350 0.180 -0.122 0.285 26 T C -1.225 173.423 174.700 -0.086 0.000 0.995 26 T CA -2.163 59.968 62.100 0.052 0.000 0.970 26 T CB 2.173 71.074 68.868 0.056 0.000 0.976 26 T HN -0.830 7.759 8.240 -0.022 -0.362 0.441 27 I N 5.671 126.187 120.570 -0.090 0.000 2.385 27 I HA 0.310 4.571 4.170 -0.137 -0.173 0.294 27 I C 0.625 176.739 176.117 -0.005 0.000 0.988 27 I CA -0.996 60.239 61.300 -0.109 0.000 1.265 27 I CB 1.104 39.016 38.000 -0.146 0.000 1.388 27 I HN 0.952 9.074 8.210 0.039 0.111 0.480 28 T N 2.833 117.381 114.554 -0.011 0.000 2.852 28 T HA 0.497 4.860 4.350 0.020 0.000 0.281 28 T C 1.795 176.505 174.700 0.018 0.000 0.993 28 T CA -1.580 60.525 62.100 0.008 0.000 0.933 28 T CB 1.584 70.451 68.868 -0.002 0.000 1.187 28 T HN 0.756 9.369 8.240 -0.035 -0.394 0.559 29 T N -1.821 112.742 114.554 0.015 0.000 2.788 29 T HA -0.354 4.007 4.350 0.018 0.000 0.268 29 T C 1.747 176.446 174.700 -0.002 0.000 1.044 29 T CA 4.308 66.415 62.100 0.010 0.000 1.139 29 T CB -0.449 68.422 68.868 0.007 0.000 0.867 29 T HN 0.524 8.772 8.240 0.013 0.000 0.454 30 K N 0.572 120.967 120.400 -0.008 0.000 2.098 30 K HA -0.156 4.153 4.320 -0.018 0.000 0.203 30 K C 2.108 178.693 176.600 -0.026 0.000 1.051 30 K CA 3.043 59.320 56.287 -0.016 0.000 0.957 30 K CB -0.162 32.330 32.500 -0.015 0.000 0.738 30 K HN -0.535 7.687 8.250 -0.005 0.025 0.447 31 E N -0.465 119.721 120.200 -0.022 0.000 2.031 31 E HA -0.317 4.013 4.350 -0.033 0.000 0.193 31 E C 2.354 178.928 176.600 -0.042 0.000 0.994 31 E CA 2.900 59.284 56.400 -0.026 0.000 0.800 31 E CB -0.003 29.684 29.700 -0.021 0.000 0.752 31 E HN -0.780 7.571 8.360 -0.016 0.000 0.447 32 L N -1.086 120.127 121.223 -0.016 0.000 2.156 32 L HA -0.138 4.135 4.340 -0.112 0.000 0.208 32 L C 1.683 178.501 176.870 -0.087 0.000 1.095 32 L CA 2.188 57.007 54.840 -0.035 0.000 0.770 32 L CB -0.046 42.053 42.059 0.067 0.000 0.914 32 L HN -0.792 7.441 8.230 0.004 0.000 0.439 33 G N -3.553 105.212 108.800 -0.058 0.000 2.471 33 G HA2 -0.259 3.666 3.960 -0.057 0.000 0.219 33 G HA3 -0.259 3.676 3.960 -0.042 0.000 0.219 33 G C 0.628 175.481 174.900 -0.079 0.000 1.125 33 G CA 2.559 47.623 45.100 -0.060 0.000 0.775 33 G HN -0.112 8.156 8.290 -0.036 0.000 0.548 34 T N 3.495 117.993 114.554 -0.094 0.000 2.904 34 T HA -0.224 4.081 4.350 -0.076 0.000 0.267 34 T C 1.769 176.384 174.700 -0.142 0.000 1.059 34 T CA 4.500 66.542 62.100 -0.097 0.000 1.137 34 T CB -0.192 68.627 68.868 -0.082 0.000 0.879 34 T HN -0.713 7.439 8.240 -0.090 0.035 0.467 35 V N 2.517 122.289 119.914 -0.238 0.000 2.346 35 V HA -0.446 3.514 4.120 -0.266 0.000 0.244 35 V C 1.424 177.387 176.094 -0.219 0.000 1.037 35 V CA 3.771 65.871 62.300 -0.333 0.000 1.029 35 V CB -0.276 31.100 31.823 -0.746 0.000 0.663 35 V HN -0.845 7.187 8.190 -0.263 0.000 0.454 36 M N -0.740 118.756 119.600 -0.173 0.000 2.195 36 M HA -0.497 3.923 4.480 -0.100 0.000 0.260 36 M C 2.135 178.389 176.300 -0.078 0.000 1.066 36 M CA 4.425 59.662 55.300 -0.106 0.000 1.089 36 M CB -0.385 32.168 32.600 -0.078 0.000 1.377 36 M HN -0.053 8.125 8.290 -0.185 0.000 0.411 37 R N -1.097 119.358 120.500 -0.075 0.000 2.090 37 R HA -0.168 4.337 4.340 -0.044 -0.192 0.228 37 R C 3.410 179.678 176.300 -0.053 0.000 1.110 37 R CA 3.249 59.316 56.100 -0.055 0.000 0.973 37 R CB -0.026 30.246 30.300 -0.047 0.000 0.869 37 R HN 0.241 8.359 8.270 -0.085 0.101 0.440 38 S N 0.639 116.298 115.700 -0.068 0.000 2.481 38 S HA -0.187 4.259 4.470 -0.041 0.000 0.231 38 S C 1.240 175.812 174.600 -0.047 0.000 0.996 38 S CA 2.445 60.612 58.200 -0.056 0.000 0.942 38 S CB 0.014 63.176 63.200 -0.064 0.000 0.768 38 S HN -0.516 7.742 8.310 -0.086 0.000 0.520 39 L N -2.042 119.147 121.223 -0.057 0.000 2.592 39 L HA 0.012 4.336 4.340 -0.027 0.000 0.227 39 L C 0.465 177.318 176.870 -0.029 0.000 1.127 39 L CA 0.304 55.120 54.840 -0.040 0.000 0.884 39 L CB 0.348 42.378 42.059 -0.047 0.000 1.065 39 L HN -0.161 8.022 8.230 -0.078 0.000 0.457 40 G N -2.930 105.851 108.800 -0.031 0.000 2.205 40 G HA2 -0.275 3.673 3.960 -0.021 0.000 0.180 40 G HA3 -0.275 3.676 3.960 -0.015 0.000 0.180 40 G C -0.141 174.747 174.900 -0.021 0.000 1.004 40 G CA -0.450 44.638 45.100 -0.021 0.000 0.670 40 G HN -0.412 7.692 8.290 -0.037 0.163 0.496 41 Q N 0.450 120.233 119.800 -0.028 0.000 2.239 41 Q HA 0.282 4.609 4.340 -0.021 0.000 0.193 41 Q C -0.964 175.020 176.000 -0.026 0.000 1.004 41 Q CA -2.327 53.460 55.803 -0.027 0.000 1.040 41 Q CB 1.527 30.246 28.738 -0.032 0.000 1.149 41 Q HN 0.080 8.329 8.270 -0.036 0.000 0.535 42 N N -1.167 117.518 118.700 -0.024 0.000 2.884 42 N HA 0.196 4.920 4.740 -0.026 0.000 0.211 42 N C -2.426 173.072 175.510 -0.021 0.000 1.442 42 N CA -1.605 51.431 53.050 -0.023 0.000 0.757 42 N CB 0.454 38.930 38.487 -0.018 0.000 1.461 42 N HN 0.253 8.618 8.380 -0.024 0.000 0.557 43 P HA 0.370 4.937 4.420 -0.018 -0.158 0.279 43 P C -0.301 176.988 177.300 -0.019 0.000 1.252 43 P CA -0.921 62.166 63.100 -0.021 0.000 0.811 43 P CB 1.651 33.338 31.700 -0.022 0.000 1.035 44 T N -1.451 113.094 114.554 -0.015 0.000 2.902 44 T HA 0.183 4.524 4.350 -0.014 0.000 0.280 44 T C 1.205 175.898 174.700 -0.012 0.000 0.992 44 T CA -1.921 60.171 62.100 -0.013 0.000 1.015 44 T CB 2.114 70.976 68.868 -0.010 0.000 1.044 44 T HN -0.038 8.194 8.240 -0.014 0.000 0.520 45 E N 2.186 122.380 120.200 -0.010 0.000 2.171 45 E HA -0.479 3.867 4.350 -0.007 0.000 0.197 45 E C 2.094 178.692 176.600 -0.004 0.000 0.997 45 E CA 3.974 60.370 56.400 -0.007 0.000 0.810 45 E CB -0.443 29.253 29.700 -0.006 0.000 0.738 45 E HN 0.670 9.024 8.360 -0.011 0.000 0.467 46 A N -1.303 121.515 122.820 -0.004 0.000 1.898 46 A HA -0.213 4.106 4.320 -0.001 0.000 0.216 46 A C 1.896 179.478 177.584 -0.003 0.000 1.181 46 A CA 3.014 55.049 52.037 -0.003 0.000 0.620 46 A CB -0.661 18.337 19.000 -0.004 0.000 0.819 46 A HN 0.157 8.293 8.150 -0.006 0.011 0.442 47 E N -1.343 118.854 120.200 -0.006 0.000 2.158 47 E HA -0.255 4.090 4.350 -0.008 0.000 0.191 47 E C 2.562 179.157 176.600 -0.007 0.000 0.982 47 E CA 2.422 58.817 56.400 -0.008 0.000 0.823 47 E CB -0.007 29.686 29.700 -0.012 0.000 0.766 47 E HN -0.734 7.622 8.360 -0.008 0.000 0.468 48 L N -0.559 120.661 121.223 -0.005 0.000 1.994 48 L HA -0.404 3.935 4.340 -0.002 0.000 0.208 48 L C 1.799 178.673 176.870 0.006 0.000 1.071 48 L CA 3.416 58.255 54.840 -0.000 0.000 0.745 48 L CB 0.005 42.064 42.059 0.000 0.000 0.892 48 L HN 0.271 8.401 8.230 -0.006 0.095 0.431 49 Q N -1.582 118.222 119.800 0.007 0.000 2.291 49 Q HA -0.448 3.902 4.340 0.017 0.000 0.206 49 Q C 1.931 177.937 176.000 0.010 0.000 0.976 49 Q CA 2.985 58.795 55.803 0.011 0.000 0.875 49 Q CB -0.410 28.333 28.738 0.009 0.000 0.927 49 Q HN 0.037 8.126 8.270 0.003 0.183 0.450 50 D N 0.242 120.645 120.400 0.004 0.000 2.075 50 D HA -0.279 4.363 4.640 0.003 0.000 0.196 50 D C 1.882 178.184 176.300 0.003 0.000 0.985 50 D CA 3.483 57.484 54.000 0.002 0.000 0.834 50 D CB -0.026 40.772 40.800 -0.003 0.000 0.987 50 D HN -0.415 7.930 8.370 0.002 0.026 0.452 51 M N -2.949 116.652 119.600 0.001 0.000 2.549 51 M HA -0.132 4.347 4.480 -0.003 0.000 0.260 51 M C 2.117 178.424 176.300 0.011 0.000 1.076 51 M CA 2.823 58.124 55.300 0.000 0.000 1.090 51 M CB -0.316 32.279 32.600 -0.008 0.000 1.418 51 M HN -0.817 7.473 8.290 -0.000 0.000 0.486 52 I N 1.338 121.920 120.570 0.020 0.000 2.162 52 I HA -0.610 3.586 4.170 0.045 0.000 0.238 52 I C 1.555 177.692 176.117 0.033 0.000 1.076 52 I CA 3.750 65.071 61.300 0.035 0.000 1.353 52 I CB -0.086 37.938 38.000 0.040 0.000 1.063 52 I HN -0.205 7.878 8.210 0.017 0.137 0.408 53 N N -1.360 117.355 118.700 0.024 0.000 2.137 53 N HA -0.336 4.419 4.740 0.025 0.000 0.190 53 N C 2.959 178.479 175.510 0.017 0.000 1.017 53 N CA 2.910 55.972 53.050 0.021 0.000 0.859 53 N CB -0.593 37.903 38.487 0.015 0.000 1.002 53 N HN -0.297 8.095 8.380 0.020 0.000 0.428 54 E N -0.792 119.415 120.200 0.012 0.000 2.047 54 E HA -0.211 4.143 4.350 0.006 0.000 0.191 54 E C 0.981 177.587 176.600 0.010 0.000 0.987 54 E CA 2.302 58.706 56.400 0.007 0.000 0.799 54 E CB -0.245 29.456 29.700 0.000 0.000 0.752 54 E HN -0.646 7.720 8.360 0.010 0.000 0.449 55 V N -2.520 117.403 119.914 0.015 0.000 3.649 55 V HA 0.007 4.134 4.120 0.011 0.000 0.275 55 V C -0.624 175.489 176.094 0.032 0.000 1.281 55 V CA -0.496 61.815 62.300 0.018 0.000 1.143 55 V CB 0.511 32.340 31.823 0.011 0.000 0.892 55 V HN -0.775 7.394 8.190 0.016 0.030 0.441 56 D N -0.001 120.422 120.400 0.037 0.000 2.434 56 D HA -0.160 4.516 4.640 0.058 0.000 0.252 56 D C -0.184 176.137 176.300 0.034 0.000 1.185 56 D CA 1.077 55.104 54.000 0.044 0.000 0.886 56 D CB 0.831 41.658 40.800 0.045 0.000 1.148 56 D HN -0.700 7.600 8.370 0.030 0.088 0.483 57 A N 8.408 131.250 122.820 0.037 0.000 1.843 57 A HA -0.198 4.135 4.320 0.022 0.000 0.213 57 A C 0.890 178.491 177.584 0.027 0.000 1.202 57 A CA 2.251 54.306 52.037 0.028 0.000 0.607 57 A CB 0.449 19.466 19.000 0.029 0.000 0.847 57 A HN -0.043 8.315 8.150 0.046 -0.180 0.445 58 D N -2.589 117.832 120.400 0.035 0.000 2.178 58 D HA -0.174 4.481 4.640 0.026 0.000 0.202 58 D C 1.589 177.906 176.300 0.029 0.000 0.974 58 D CA 0.497 54.517 54.000 0.032 0.000 0.841 58 D CB 0.423 41.246 40.800 0.037 0.000 0.953 58 D HN -0.420 8.274 8.370 0.043 -0.298 0.478 59 G N -1.716 107.103 108.800 0.031 0.000 2.253 59 G HA2 -0.327 3.649 3.960 0.026 0.000 0.209 59 G HA3 -0.327 3.647 3.960 0.023 0.000 0.209 59 G C -0.124 174.794 174.900 0.030 0.000 0.997 59 G CA -0.057 45.059 45.100 0.027 0.000 0.640 59 G HN 0.155 8.841 8.290 0.037 -0.374 0.496 60 N N 1.310 120.031 118.700 0.036 0.000 2.453 60 N HA -0.180 4.577 4.740 0.028 0.000 0.183 60 N C 1.416 176.946 175.510 0.034 0.000 1.041 60 N CA 0.047 53.117 53.050 0.034 0.000 0.900 60 N CB 0.115 38.624 38.487 0.036 0.000 0.961 60 N HN -0.337 8.374 8.380 0.040 -0.307 0.443 61 G N 0.255 109.079 108.800 0.039 0.000 2.175 61 G HA2 -0.356 3.722 3.960 0.039 0.000 0.244 61 G HA3 -0.356 3.623 3.960 0.031 0.000 0.244 61 G C -1.193 173.736 174.900 0.047 0.000 0.982 61 G CA 0.110 45.233 45.100 0.038 0.000 0.641 61 G HN 0.256 8.779 8.290 0.043 -0.207 0.527 62 T N -2.666 111.923 114.554 0.058 0.000 2.918 62 T HA 0.397 4.842 4.350 0.067 -0.054 0.286 62 T C -0.707 174.057 174.700 0.108 0.000 1.026 62 T CA -2.636 59.507 62.100 0.071 0.000 1.031 62 T CB 3.159 72.062 68.868 0.058 0.000 1.046 62 T HN -0.776 7.654 8.240 0.056 -0.156 0.479 63 I N 2.789 123.444 120.570 0.142 0.000 2.304 63 I HA 0.349 4.809 4.170 0.200 -0.169 0.291 63 I C -0.848 175.461 176.117 0.318 0.000 1.018 63 I CA -0.784 60.652 61.300 0.225 0.000 1.260 63 I CB 0.363 38.527 38.000 0.274 0.000 1.390 63 I HN 0.660 8.828 8.210 0.115 0.111 0.475 64 D N 6.989 127.574 120.400 0.309 0.000 2.432 64 D HA 0.356 5.268 4.640 0.453 0.000 0.258 64 D C 0.274 176.790 176.300 0.360 0.000 1.146 64 D CA -0.434 53.769 54.000 0.337 0.000 1.015 64 D CB 1.578 42.494 40.800 0.193 0.000 1.107 64 D HN 0.093 8.933 8.370 0.231 -0.331 0.529 65 F N 0.587 120.460 119.950 -0.128 0.000 2.186 65 F HA -0.027 4.198 4.527 -0.503 0.000 0.299 65 F C -1.098 174.661 175.800 -0.067 0.000 1.090 65 F CA 3.656 61.428 58.000 -0.381 0.000 1.307 65 F CB -1.493 37.093 39.000 -0.689 0.000 1.019 65 F HN 0.727 9.081 8.300 0.090 0.000 0.489 66 P HA -0.068 4.170 4.420 -0.304 0.000 0.237 66 P C 0.874 178.143 177.300 -0.051 0.000 1.178 66 P CA 2.006 65.024 63.100 -0.138 0.000 0.766 66 P CB -0.930 30.742 31.700 -0.046 0.000 0.876 67 E N -1.925 118.308 120.200 0.057 0.000 2.364 67 E HA -0.005 4.368 4.350 0.037 0.000 0.196 67 E C 1.133 177.819 176.600 0.143 0.000 0.990 67 E CA 1.167 57.620 56.400 0.087 0.000 0.886 67 E CB 0.156 29.928 29.700 0.120 0.000 0.866 67 E HN -0.435 7.964 8.360 0.110 0.027 0.493 68 F N 2.779 122.765 119.950 0.060 0.000 2.259 68 F HA -0.222 4.373 4.527 0.113 0.000 0.298 68 F C 0.555 176.356 175.800 0.002 0.000 1.088 68 F CA 3.623 61.684 58.000 0.100 0.000 1.358 68 F CB 0.678 39.867 39.000 0.314 0.000 1.040 68 F HN -0.517 7.851 8.300 0.319 0.123 0.505 69 L N -2.319 118.902 121.223 -0.004 0.000 2.072 69 L HA -0.349 4.096 4.340 0.174 0.000 0.205 69 L C 2.052 178.904 176.870 -0.029 0.000 1.079 69 L CA 3.407 58.223 54.840 -0.039 0.000 0.752 69 L CB -0.547 41.347 42.059 -0.276 0.000 0.906 69 L HN 0.662 8.842 8.230 -0.084 0.000 0.436 70 T N 0.377 114.901 114.554 -0.049 0.000 2.759 70 T HA -0.428 3.904 4.350 -0.030 0.000 0.269 70 T C 1.510 176.177 174.700 -0.055 0.000 1.042 70 T CA 4.551 66.629 62.100 -0.037 0.000 1.140 70 T CB -0.166 68.688 68.868 -0.023 0.000 0.864 70 T HN -0.398 7.702 8.240 -0.054 0.108 0.455 71 M N 2.008 121.550 119.600 -0.096 0.000 2.064 71 M HA -0.320 4.104 4.480 -0.095 0.000 0.260 71 M C 1.646 177.816 176.300 -0.217 0.000 1.073 71 M CA 3.960 59.171 55.300 -0.148 0.000 1.124 71 M CB 0.266 32.765 32.600 -0.169 0.000 1.326 71 M HN 0.078 8.138 8.290 -0.070 0.188 0.410 72 M N -2.713 116.660 119.600 -0.379 0.000 2.319 72 M HA -0.095 4.099 4.480 -0.476 0.000 0.265 72 M C 2.237 178.430 176.300 -0.179 0.000 1.068 72 M CA -0.401 54.586 55.300 -0.522 0.000 1.118 72 M CB -2.011 29.855 32.600 -1.223 0.000 1.395 72 M HN 0.338 8.251 8.290 -0.438 0.113 0.435 73 A N 0.541 123.407 122.820 0.076 0.000 1.884 73 A HA -0.428 4.016 4.320 0.207 0.000 0.219 73 A C 2.198 179.799 177.584 0.027 0.000 1.197 73 A CA 3.499 55.603 52.037 0.111 0.000 0.637 73 A CB -0.972 18.076 19.000 0.080 0.000 0.827 73 A HN 0.189 8.361 8.150 0.037 0.000 0.450 74 R N -3.408 117.080 120.500 -0.021 0.000 2.148 74 R HA -0.277 4.056 4.340 -0.011 0.000 0.227 74 R C 2.780 179.058 176.300 -0.036 0.000 1.103 74 R CA 2.829 58.913 56.100 -0.027 0.000 0.983 74 R CB -0.155 30.124 30.300 -0.036 0.000 0.874 74 R HN -0.669 7.580 8.270 -0.036 0.000 0.451 75 K N 0.263 120.622 120.400 -0.067 0.000 1.963 75 K HA -0.241 4.046 4.320 -0.055 0.000 0.216 75 K C 2.053 178.634 176.600 -0.033 0.000 1.045 75 K CA 2.419 58.664 56.287 -0.070 0.000 0.954 75 K CB -0.240 32.182 32.500 -0.129 0.000 0.732 75 K HN -0.339 7.737 8.250 -0.096 0.115 0.442 76 M N -3.971 115.617 119.600 -0.020 0.000 2.530 76 M HA -0.246 4.248 4.480 0.023 0.000 0.261 76 M C 1.195 177.529 176.300 0.057 0.000 1.067 76 M CA 1.695 57.019 55.300 0.039 0.000 1.071 76 M CB -0.509 32.169 32.600 0.129 0.000 1.405 76 M HN -0.066 8.192 8.290 -0.053 0.000 0.478 77 K N -2.122 118.304 120.400 0.043 0.000 2.078 77 K HA -0.138 4.210 4.320 0.047 0.000 0.203 77 K C 1.385 178.005 176.600 0.033 0.000 1.043 77 K CA 1.794 58.105 56.287 0.040 0.000 0.960 77 K CB 0.319 32.838 32.500 0.032 0.000 0.761 77 K HN -0.618 7.611 8.250 0.032 0.040 0.448 78 D N -1.017 119.398 120.400 0.024 0.000 2.106 78 D HA -0.149 4.512 4.640 0.035 0.000 0.194 78 D C 0.492 176.810 176.300 0.031 0.000 0.988 78 D CA 1.841 55.856 54.000 0.025 0.000 0.845 78 D CB 0.545 41.350 40.800 0.008 0.000 0.990 78 D HN -0.304 8.076 8.370 0.015 0.000 0.448 79 T N 1.300 115.867 114.554 0.021 0.000 2.799 79 T HA -0.153 4.219 4.350 0.037 0.000 0.296 79 T C -1.388 173.332 174.700 0.034 0.000 0.947 79 T CA 1.243 63.359 62.100 0.027 0.000 1.141 79 T CB 0.395 69.272 68.868 0.015 0.000 0.891 79 T HN -0.417 7.827 8.240 0.007 0.000 0.533 80 D N 7.427 127.851 120.400 0.040 0.000 2.425 80 D HA 0.283 4.945 4.640 0.037 0.000 0.240 80 D C 0.014 176.337 176.300 0.039 0.000 1.080 80 D CA -0.737 53.286 54.000 0.038 0.000 0.836 80 D CB 2.595 43.417 40.800 0.036 0.000 1.125 80 D HN 0.104 8.502 8.370 0.047 0.000 0.525 81 S N 6.890 122.611 115.700 0.034 0.000 1.411 81 S HA -0.424 4.062 4.470 0.028 0.000 0.245 81 S C 0.193 174.814 174.600 0.035 0.000 0.674 81 S CA 2.125 60.344 58.200 0.031 0.000 1.197 81 S CB -0.339 62.876 63.200 0.025 0.000 1.384 81 S HN 0.681 9.011 8.310 0.033 0.000 0.504 82 E N -2.837 117.392 120.200 0.050 0.000 4.082 82 E HA -0.331 4.074 4.350 0.093 0.000 0.249 82 E C 0.178 176.824 176.600 0.077 0.000 0.641 82 E CA 2.021 58.465 56.400 0.073 0.000 2.398 82 E CB -0.952 28.788 29.700 0.066 0.000 1.659 82 E HN 0.207 8.433 8.360 0.050 0.164 0.625 83 E N -0.966 119.257 120.200 0.039 0.000 2.160 83 E HA -0.344 4.007 4.350 0.001 0.000 0.195 83 E C 1.918 178.534 176.600 0.027 0.000 0.991 83 E CA 2.816 59.227 56.400 0.018 0.000 0.810 83 E CB -0.299 29.402 29.700 0.001 0.000 0.742 83 E HN -0.126 8.159 8.360 0.031 0.094 0.466 84 E N -0.871 119.353 120.200 0.039 0.000 2.153 84 E HA -0.240 4.119 4.350 0.016 0.000 0.194 84 E C 2.518 179.156 176.600 0.064 0.000 0.988 84 E CA 3.319 59.742 56.400 0.038 0.000 0.811 84 E CB -0.393 29.332 29.700 0.041 0.000 0.746 84 E HN -0.601 7.783 8.360 0.041 0.000 0.466 85 I N -1.205 119.441 120.570 0.126 0.000 2.202 85 I HA -0.385 3.928 4.170 0.239 0.000 0.242 85 I C 2.074 178.360 176.117 0.281 0.000 1.091 85 I CA 2.191 63.634 61.300 0.238 0.000 1.368 85 I CB -0.650 37.511 38.000 0.269 0.000 1.058 85 I HN -0.930 7.256 8.210 0.118 0.095 0.410 86 R N -0.373 120.250 120.500 0.205 0.000 2.070 86 R HA -0.429 4.051 4.340 0.234 0.000 0.233 86 R C 2.371 178.705 176.300 0.058 0.000 1.137 86 R CA 4.186 60.352 56.100 0.109 0.000 0.945 86 R CB -0.146 30.092 30.300 -0.103 0.000 0.845 86 R HN -0.052 8.310 8.270 0.155 0.000 0.430 87 E N -1.701 118.496 120.200 -0.005 0.000 2.265 87 E HA -0.290 4.028 4.350 -0.053 0.000 0.196 87 E C 1.864 178.379 176.600 -0.141 0.000 0.996 87 E CA 2.655 59.020 56.400 -0.058 0.000 0.832 87 E CB -0.628 29.040 29.700 -0.054 0.000 0.756 87 E HN 0.006 8.367 8.360 0.003 0.000 0.491 88 A N -1.345 121.371 122.820 -0.174 0.000 2.030 88 A HA -0.089 3.910 4.320 -0.535 0.000 0.215 88 A C 1.808 178.912 177.584 -0.799 0.000 1.164 88 A CA 1.982 53.736 52.037 -0.471 0.000 0.697 88 A CB -0.636 18.162 19.000 -0.338 0.000 0.827 88 A HN -0.541 7.440 8.150 -0.058 0.134 0.457 89 F N 0.832 120.458 119.950 -0.540 0.000 2.095 89 F HA -0.373 3.588 4.527 -0.942 0.000 0.298 89 F C 0.465 176.042 175.800 -0.371 0.000 1.104 89 F CA 3.535 61.172 58.000 -0.605 0.000 1.232 89 F CB 0.633 39.409 39.000 -0.374 0.000 0.987 89 F HN 0.489 8.679 8.300 -0.001 0.110 0.475 90 R N -3.289 117.036 120.500 -0.291 0.000 2.356 90 R HA 0.010 4.103 4.340 -0.412 0.000 0.234 90 R C 0.802 176.965 176.300 -0.229 0.000 0.929 90 R CA 1.190 57.128 56.100 -0.270 0.000 1.084 90 R CB -0.931 29.304 30.300 -0.108 0.000 1.105 90 R HN -0.439 7.759 8.270 -0.120 0.000 0.515 91 V N -0.719 119.019 119.914 -0.293 0.000 2.492 91 V HA -0.164 3.881 4.120 -0.125 0.000 0.241 91 V C 0.828 176.850 176.094 -0.119 0.000 1.041 91 V CA 1.614 63.786 62.300 -0.214 0.000 1.057 91 V CB 0.554 32.213 31.823 -0.274 0.000 0.711 91 V HN -0.570 7.242 8.190 -0.391 0.143 0.468 92 F N -2.124 117.695 119.950 -0.219 0.000 2.146 92 F HA -0.248 4.193 4.527 -0.143 0.000 0.298 92 F C 0.386 176.023 175.800 -0.272 0.000 1.096 92 F CA 0.028 57.890 58.000 -0.230 0.000 1.275 92 F CB -0.383 38.471 39.000 -0.243 0.000 1.008 92 F HN -0.721 7.174 8.300 -0.551 0.074 0.480 93 D N -1.830 118.407 120.400 -0.271 0.000 2.382 93 D HA -0.186 4.342 4.640 -0.187 0.000 0.259 93 D C -0.313 175.913 176.300 -0.123 0.000 1.224 93 D CA 0.587 54.432 54.000 -0.259 0.000 0.894 93 D CB 0.763 41.311 40.800 -0.420 0.000 1.127 93 D HN -0.455 7.593 8.370 -0.537 0.000 0.487 94 K N 7.067 127.438 120.400 -0.048 0.000 1.967 94 K HA -0.284 4.034 4.320 -0.003 0.000 0.212 94 K C 1.448 178.034 176.600 -0.024 0.000 1.044 94 K CA 1.736 58.016 56.287 -0.012 0.000 0.942 94 K CB 0.524 33.040 32.500 0.027 0.000 0.726 94 K HN 0.192 8.697 8.250 -0.034 -0.276 0.440 95 D N -3.700 116.688 120.400 -0.020 0.000 2.104 95 D HA -0.204 4.428 4.640 -0.014 0.000 0.194 95 D C 1.132 177.409 176.300 -0.037 0.000 0.994 95 D CA 1.206 55.195 54.000 -0.019 0.000 0.830 95 D CB 0.345 41.142 40.800 -0.005 0.000 0.959 95 D HN -0.439 7.921 8.370 -0.016 0.000 0.452 96 G N -1.203 107.559 108.800 -0.063 0.000 2.195 96 G HA2 -0.309 3.679 3.960 -0.130 0.000 0.224 96 G HA3 -0.309 3.608 3.960 -0.071 0.000 0.224 96 G C 0.029 174.885 174.900 -0.074 0.000 0.990 96 G CA -0.112 44.938 45.100 -0.084 0.000 0.639 96 G HN -0.433 8.044 8.290 -0.069 -0.228 0.514 97 N N 0.900 119.567 118.700 -0.056 0.000 2.494 97 N HA -0.084 4.628 4.740 -0.046 0.000 0.182 97 N C -0.015 175.432 175.510 -0.105 0.000 1.076 97 N CA 1.260 54.280 53.050 -0.050 0.000 0.908 97 N CB 0.855 39.336 38.487 -0.010 0.000 0.967 97 N HN -0.244 8.381 8.380 -0.039 -0.269 0.449 98 G N -1.184 107.509 108.800 -0.179 0.000 4.302 98 G HA2 0.022 3.761 3.960 -0.368 0.000 0.137 98 G HA3 0.022 3.545 3.960 -0.727 0.000 0.137 98 G C -2.271 172.376 174.900 -0.422 0.000 1.147 98 G CA 1.036 45.855 45.100 -0.468 0.000 1.041 98 G HN 0.072 8.557 8.290 -0.134 -0.276 0.344 99 Y N -0.141 120.209 120.300 0.082 0.000 2.446 99 Y HA 0.308 5.004 4.550 0.243 0.000 0.338 99 Y C -0.495 175.399 175.900 -0.010 0.000 1.055 99 Y CA -1.555 56.610 58.100 0.109 0.000 1.101 99 Y CB 2.357 40.883 38.460 0.109 0.000 1.221 99 Y HN -0.505 7.767 8.280 -0.013 0.000 0.460 100 I N 2.753 123.389 120.570 0.110 0.000 2.291 100 I HA 0.031 4.183 4.170 -0.030 0.000 0.292 100 I C 0.185 176.370 176.117 0.113 0.000 1.064 100 I CA -0.290 61.026 61.300 0.026 0.000 1.269 100 I CB -0.524 37.454 38.000 -0.036 0.000 1.418 100 I HN 0.645 8.992 8.210 0.228 0.000 0.485 101 S N 8.234 123.990 115.700 0.093 0.000 2.568 101 S HA -0.129 4.392 4.470 0.085 0.000 0.282 101 S C 1.160 175.795 174.600 0.058 0.000 1.338 101 S CA 0.402 58.646 58.200 0.074 0.000 1.045 101 S CB 1.094 64.325 63.200 0.051 0.000 0.873 101 S HN 0.410 9.146 8.310 0.075 -0.381 0.516 102 A N 4.422 127.272 122.820 0.049 0.000 1.969 102 A HA -0.525 3.820 4.320 0.042 0.000 0.223 102 A C 1.259 178.861 177.584 0.031 0.000 1.218 102 A CA 3.848 55.907 52.037 0.037 0.000 0.667 102 A CB -0.781 18.235 19.000 0.026 0.000 0.826 102 A HN 0.227 8.405 8.150 0.048 0.000 0.472 103 A N -2.587 120.249 122.820 0.028 0.000 1.873 103 A HA -0.384 3.950 4.320 0.023 0.000 0.215 103 A C 2.142 179.753 177.584 0.045 0.000 1.186 103 A CA 2.830 54.882 52.037 0.026 0.000 0.616 103 A CB -0.781 18.227 19.000 0.012 0.000 0.823 103 A HN 0.186 8.331 8.150 0.027 0.021 0.442 104 E N -0.654 119.574 120.200 0.046 0.000 2.051 104 E HA -0.391 4.015 4.350 0.094 0.000 0.192 104 E C 2.343 178.972 176.600 0.047 0.000 0.991 104 E CA 3.058 59.495 56.400 0.062 0.000 0.799 104 E CB -0.160 29.563 29.700 0.038 0.000 0.748 104 E HN -0.765 7.618 8.360 0.039 0.000 0.449 105 L N -1.258 119.977 121.223 0.020 0.000 2.079 105 L HA -0.345 3.951 4.340 -0.074 0.000 0.210 105 L C 1.595 178.444 176.870 -0.036 0.000 1.081 105 L CA 2.994 57.823 54.840 -0.018 0.000 0.752 105 L CB -0.205 41.872 42.059 0.029 0.000 0.896 105 L HN 0.254 8.504 8.230 0.034 0.000 0.433 106 R N -1.500 119.007 120.500 0.012 0.000 2.062 106 R HA -0.409 3.922 4.340 -0.015 0.000 0.231 106 R C 2.056 178.375 176.300 0.031 0.000 1.136 106 R CA 3.756 59.864 56.100 0.013 0.000 0.948 106 R CB -0.282 30.036 30.300 0.031 0.000 0.845 106 R HN -0.043 8.244 8.270 0.027 0.000 0.430 107 H N 0.418 119.463 119.070 -0.042 0.000 2.319 107 H HA -0.256 4.282 4.556 -0.030 0.000 0.297 107 H C 2.047 177.342 175.328 -0.054 0.000 1.097 107 H CA 3.365 59.391 56.048 -0.037 0.000 1.285 107 H CB 0.005 29.753 29.762 -0.022 0.000 1.368 107 H HN -0.346 8.030 8.280 0.159 0.000 0.495 108 V N -3.564 116.220 119.914 -0.217 0.000 2.719 108 V HA -0.162 3.711 4.120 -0.412 0.000 0.252 108 V C 1.799 177.696 176.094 -0.328 0.000 1.065 108 V CA 2.945 65.053 62.300 -0.321 0.000 1.086 108 V CB -0.802 30.895 31.823 -0.210 0.000 0.700 108 V HN -0.288 7.854 8.190 -0.080 0.000 0.467 109 M N -0.595 118.828 119.600 -0.295 0.000 2.388 109 M HA -0.043 4.269 4.480 -0.281 0.000 0.265 109 M C 2.101 178.319 176.300 -0.136 0.000 1.088 109 M CA 1.454 56.606 55.300 -0.246 0.000 1.134 109 M CB -1.401 31.075 32.600 -0.206 0.000 1.384 109 M HN -0.417 7.720 8.290 -0.255 0.000 0.447 110 T N 1.817 116.311 114.554 -0.100 0.000 2.788 110 T HA -0.283 4.244 4.350 -0.045 -0.204 0.268 110 T C 1.330 175.987 174.700 -0.071 0.000 1.044 110 T CA 4.120 66.184 62.100 -0.060 0.000 1.139 110 T CB -0.513 68.348 68.868 -0.011 0.000 0.867 110 T HN 0.210 8.387 8.240 -0.105 0.000 0.454 111 N N -0.936 117.685 118.700 -0.131 0.000 2.396 111 N HA -0.126 4.568 4.740 -0.076 0.000 0.180 111 N C 1.324 176.793 175.510 -0.067 0.000 1.028 111 N CA 1.549 54.531 53.050 -0.114 0.000 0.893 111 N CB -0.277 38.084 38.487 -0.209 0.000 0.967 111 N HN -0.346 7.918 8.380 -0.194 0.000 0.440 112 L N -1.730 119.451 121.223 -0.071 0.000 2.068 112 L HA -0.077 4.262 4.340 -0.000 0.000 0.204 112 L C 0.657 177.518 176.870 -0.015 0.000 1.076 112 L CA 1.720 56.543 54.840 -0.028 0.000 0.753 112 L CB 0.813 42.857 42.059 -0.024 0.000 0.910 112 L HN -0.635 7.371 8.230 -0.110 0.157 0.439 113 G N -3.537 105.248 108.800 -0.026 0.000 4.227 113 G HA2 -0.081 3.871 3.960 -0.012 0.000 0.200 113 G HA3 -0.081 3.875 3.960 -0.007 0.000 0.200 113 G C -1.270 173.620 174.900 -0.016 0.000 0.920 113 G CA 0.476 45.567 45.100 -0.015 0.000 0.953 113 G HN -0.737 7.527 8.290 -0.043 0.000 0.323 114 E N 1.915 122.103 120.200 -0.020 0.000 2.316 114 E HA 0.041 4.384 4.350 -0.013 0.000 0.275 114 E C -0.453 176.135 176.600 -0.021 0.000 1.029 114 E CA -0.536 55.853 56.400 -0.018 0.000 0.871 114 E CB 0.764 30.452 29.700 -0.019 0.000 1.022 114 E HN 0.181 8.527 8.360 -0.023 0.000 0.418 115 K N 3.344 123.736 120.400 -0.013 0.000 2.258 115 K HA -0.013 4.300 4.320 -0.013 0.000 0.284 115 K C -0.837 175.758 176.600 -0.010 0.000 1.051 115 K CA -0.194 56.087 56.287 -0.010 0.000 0.923 115 K CB 0.507 33.005 32.500 -0.003 0.000 1.046 115 K HN 0.236 8.480 8.250 -0.010 0.000 0.474 116 L N 4.931 126.149 121.223 -0.010 0.000 2.346 116 L HA 0.460 4.794 4.340 -0.009 0.000 0.274 116 L C -0.282 176.588 176.870 -0.001 0.000 1.007 116 L CA -1.303 53.532 54.840 -0.008 0.000 0.818 116 L CB 2.327 44.377 42.059 -0.015 0.000 1.284 116 L HN -0.084 8.139 8.230 -0.011 0.000 0.424 117 T N -1.348 113.206 114.554 -0.001 0.000 2.888 117 T HA 0.155 4.508 4.350 0.004 0.000 0.283 117 T C 0.406 175.107 174.700 0.002 0.000 1.013 117 T CA -2.334 59.767 62.100 0.002 0.000 0.938 117 T CB 1.559 70.427 68.868 0.000 0.000 1.298 117 T HN 0.138 8.376 8.240 -0.002 0.000 0.580 118 D N -0.039 120.363 120.400 0.003 0.000 2.117 118 D HA -0.263 4.380 4.640 0.005 0.000 0.198 118 D C 2.267 178.569 176.300 0.003 0.000 0.982 118 D CA 4.045 58.047 54.000 0.003 0.000 0.828 118 D CB -0.315 40.487 40.800 0.002 0.000 0.967 118 D HN 0.363 8.735 8.370 0.002 0.000 0.464 119 E N -1.669 118.532 120.200 0.002 0.000 2.216 119 E HA -0.183 4.168 4.350 0.002 0.000 0.192 119 E C 2.140 178.740 176.600 0.001 0.000 0.988 119 E CA 2.245 58.646 56.400 0.001 0.000 0.834 119 E CB -0.252 29.448 29.700 0.000 0.000 0.772 119 E HN 0.248 8.608 8.360 0.001 0.000 0.479 120 E N 0.528 120.728 120.200 -0.001 0.000 2.106 120 E HA -0.227 4.121 4.350 -0.003 0.000 0.192 120 E C 2.010 178.609 176.600 -0.002 0.000 0.984 120 E CA 2.599 58.997 56.400 -0.003 0.000 0.806 120 E CB -0.435 29.262 29.700 -0.005 0.000 0.750 120 E HN -0.771 7.589 8.360 -0.001 0.000 0.458 121 V N 0.048 119.963 119.914 0.001 0.000 2.244 121 V HA -0.462 3.660 4.120 0.002 0.000 0.244 121 V C 1.721 177.822 176.094 0.011 0.000 1.042 121 V CA 4.590 66.893 62.300 0.005 0.000 1.006 121 V CB -0.481 31.346 31.823 0.007 0.000 0.641 121 V HN -0.640 7.460 8.190 0.001 0.091 0.446 122 D N -0.879 119.527 120.400 0.010 0.000 2.170 122 D HA -0.391 4.258 4.640 0.016 0.000 0.193 122 D C 2.374 178.680 176.300 0.010 0.000 1.004 122 D CA 3.816 57.823 54.000 0.011 0.000 0.860 122 D CB -0.827 39.977 40.800 0.007 0.000 0.931 122 D HN 0.088 8.463 8.370 0.008 0.000 0.448 123 E N -0.826 119.378 120.200 0.005 0.000 2.152 123 E HA -0.238 4.114 4.350 0.003 0.000 0.192 123 E C 2.231 178.833 176.600 0.002 0.000 0.983 123 E CA 2.314 58.716 56.400 0.003 0.000 0.818 123 E CB -0.025 29.674 29.700 -0.001 0.000 0.758 123 E HN -0.611 7.723 8.360 0.004 0.029 0.467 124 M N -0.259 119.343 119.600 0.003 0.000 2.086 124 M HA -0.375 4.102 4.480 -0.006 0.000 0.261 124 M C 1.965 178.273 176.300 0.014 0.000 1.067 124 M CA 3.821 59.122 55.300 0.003 0.000 1.116 124 M CB 0.246 32.847 32.600 0.003 0.000 1.348 124 M HN -0.863 7.429 8.290 0.003 0.000 0.407 125 I N -1.747 118.840 120.570 0.027 0.000 2.113 125 I HA -0.493 3.711 4.170 0.056 0.000 0.238 125 I C 2.317 178.451 176.117 0.029 0.000 1.070 125 I CA 3.685 65.010 61.300 0.041 0.000 1.332 125 I CB -0.068 37.960 38.000 0.047 0.000 1.044 125 I HN -0.413 7.812 8.210 0.025 0.000 0.402 126 R N -0.665 119.846 120.500 0.018 0.000 2.103 126 R HA -0.402 3.946 4.340 0.014 0.000 0.242 126 R C 3.042 179.347 176.300 0.009 0.000 1.142 126 R CA 3.634 59.741 56.100 0.012 0.000 0.960 126 R CB -0.310 29.994 30.300 0.007 0.000 0.858 126 R HN 0.255 8.427 8.270 0.017 0.108 0.439 127 E N -1.679 118.524 120.200 0.005 0.000 2.204 127 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 127 E C 1.002 177.602 176.600 0.000 0.000 0.989 127 E CA 2.200 58.600 56.400 -0.000 0.000 0.824 127 E CB -0.103 29.594 29.700 -0.006 0.000 0.756 127 E HN -0.589 7.774 8.360 0.005 0.000 0.477 128 A N -2.838 119.986 122.820 0.006 0.000 2.348 128 A HA 0.088 4.407 4.320 -0.001 0.000 0.224 128 A C -1.515 176.082 177.584 0.022 0.000 1.227 128 A CA -1.020 51.022 52.037 0.008 0.000 0.885 128 A CB 1.177 20.180 19.000 0.005 0.000 0.933 128 A HN -0.178 7.851 8.150 0.012 0.128 0.506 129 D N -1.132 119.282 120.400 0.024 0.000 2.359 129 D HA 0.058 4.889 4.640 0.047 -0.162 0.230 129 D C -0.482 175.831 176.300 0.022 0.000 1.118 129 D CA -0.425 53.595 54.000 0.032 0.000 0.844 129 D CB -0.063 40.757 40.800 0.033 0.000 1.059 129 D HN -0.838 7.377 8.370 0.018 0.166 0.493 130 I N 6.316 126.901 120.570 0.026 0.000 2.277 130 I HA -0.271 3.907 4.170 0.014 0.000 0.243 130 I C 1.389 177.514 176.117 0.013 0.000 1.094 130 I CA 2.226 63.538 61.300 0.019 0.000 1.393 130 I CB 0.539 38.553 38.000 0.024 0.000 1.078 130 I HN 0.201 8.726 8.210 0.037 -0.293 0.417 131 D N -0.556 119.850 120.400 0.010 0.000 2.144 131 D HA -0.123 4.516 4.640 -0.002 0.000 0.199 131 D C 0.773 177.067 176.300 -0.010 0.000 0.984 131 D CA 1.273 55.270 54.000 -0.005 0.000 0.834 131 D CB 0.128 40.912 40.800 -0.027 0.000 0.955 131 D HN -0.222 8.365 8.370 0.019 -0.205 0.465 132 G N -1.504 107.293 108.800 -0.006 0.000 2.142 132 G HA2 -0.336 3.698 3.960 -0.002 0.000 0.225 132 G HA3 -0.336 3.620 3.960 -0.008 0.000 0.225 132 G C -0.339 174.550 174.900 -0.018 0.000 1.015 132 G CA 0.561 45.657 45.100 -0.008 0.000 0.716 132 G HN -0.403 8.311 8.290 -0.000 -0.425 0.508 133 D N -0.675 119.706 120.400 -0.030 0.000 2.366 133 D HA -0.034 4.576 4.640 -0.050 0.000 0.205 133 D C 1.469 177.744 176.300 -0.041 0.000 1.022 133 D CA -0.554 53.413 54.000 -0.056 0.000 0.868 133 D CB 0.317 41.047 40.800 -0.117 0.000 0.953 133 D HN -0.232 8.429 8.370 -0.024 -0.305 0.514 134 G N 1.025 109.816 108.800 -0.015 0.000 2.175 134 G HA2 -0.404 3.564 3.960 0.013 0.000 0.244 134 G HA3 -0.404 3.554 3.960 -0.004 0.000 0.244 134 G C -1.627 173.284 174.900 0.019 0.000 0.982 134 G CA 0.124 45.225 45.100 0.002 0.000 0.641 134 G HN 0.370 9.040 8.290 -0.007 -0.384 0.527 135 Q N -1.318 118.490 119.800 0.014 0.000 2.257 135 Q HA 0.228 4.706 4.340 0.088 -0.085 0.262 135 Q C -1.139 174.943 176.000 0.136 0.000 0.997 135 Q CA -1.226 54.620 55.803 0.071 0.000 0.873 135 Q CB 3.393 32.157 28.738 0.044 0.000 1.312 135 Q HN -0.994 7.338 8.270 -0.019 -0.074 0.450 136 V N 4.178 124.228 119.914 0.226 0.000 2.350 136 V HA 0.377 4.852 4.120 0.244 -0.208 0.276 136 V C -1.202 175.165 176.094 0.455 0.000 1.028 136 V CA -1.658 60.823 62.300 0.302 0.000 0.860 136 V CB 1.705 33.705 31.823 0.295 0.000 0.990 136 V HN 0.465 8.796 8.190 0.235 0.000 0.453 137 N N 8.051 127.009 118.700 0.431 0.000 2.538 137 N HA 0.238 5.360 4.740 0.637 0.000 0.292 137 N C -0.219 175.410 175.510 0.198 0.000 1.262 137 N CA -1.967 51.352 53.050 0.449 0.000 0.976 137 N CB 1.686 40.418 38.487 0.408 0.000 1.161 137 N HN -0.209 8.582 8.380 0.322 -0.218 0.598 138 Y N -0.078 120.043 120.300 -0.298 0.000 2.163 138 Y HA -0.351 3.228 4.550 -1.619 0.000 0.288 138 Y C 1.682 177.425 175.900 -0.261 0.000 1.136 138 Y CA 4.479 62.082 58.100 -0.827 0.000 1.147 138 Y CB 0.589 38.498 38.460 -0.918 0.000 0.987 138 Y HN 0.690 8.962 8.280 -0.014 0.000 0.509 139 E N -2.827 117.263 120.200 -0.182 0.000 2.150 139 E HA -0.366 3.820 4.350 -0.273 0.000 0.193 139 E C 2.525 179.055 176.600 -0.116 0.000 0.985 139 E CA 3.017 59.325 56.400 -0.154 0.000 0.814 139 E CB -0.304 29.398 29.700 0.003 0.000 0.752 139 E HN 0.039 8.646 8.360 -0.002 -0.248 0.466 140 E N 0.475 120.664 120.200 -0.018 0.000 2.072 140 E HA -0.267 4.081 4.350 -0.003 0.000 0.190 140 E C 2.022 178.635 176.600 0.022 0.000 0.982 140 E CA 2.620 59.037 56.400 0.028 0.000 0.803 140 E CB 0.088 29.847 29.700 0.099 0.000 0.755 140 E HN -0.681 7.941 8.360 0.031 -0.243 0.453 141 F N 1.921 121.812 119.950 -0.098 0.000 2.069 141 F HA -0.401 4.145 4.527 0.032 0.000 0.298 141 F C 1.333 177.034 175.800 -0.165 0.000 1.113 141 F CA 3.857 61.822 58.000 -0.059 0.000 1.214 141 F CB 0.302 39.336 39.000 0.056 0.000 0.978 141 F HN 0.451 8.748 8.300 0.193 0.119 0.474 142 V N -3.226 116.493 119.914 -0.324 0.000 2.515 142 V HA -0.543 3.347 4.120 -0.383 0.000 0.250 142 V C 1.458 177.404 176.094 -0.245 0.000 1.058 142 V CA 4.019 66.104 62.300 -0.359 0.000 1.064 142 V CB -0.877 30.713 31.823 -0.389 0.000 0.675 142 V HN 0.029 7.995 8.190 -0.374 0.000 0.461 143 Q N 0.076 119.765 119.800 -0.185 0.000 2.084 143 Q HA -0.368 3.902 4.340 -0.116 0.000 0.202 143 Q C 2.560 178.484 176.000 -0.126 0.000 0.978 143 Q CA 3.107 58.834 55.803 -0.128 0.000 0.844 143 Q CB -0.063 28.627 28.738 -0.080 0.000 0.898 143 Q HN -0.506 7.655 8.270 -0.181 0.000 0.426 144 M N 0.575 120.090 119.600 -0.141 0.000 2.086 144 M HA -0.445 3.983 4.480 -0.088 0.000 0.261 144 M C 1.831 178.016 176.300 -0.191 0.000 1.067 144 M CA 4.040 59.258 55.300 -0.136 0.000 1.116 144 M CB 0.332 32.875 32.600 -0.095 0.000 1.348 144 M HN 0.213 8.306 8.290 -0.131 0.118 0.407 145 M N -4.152 115.251 119.600 -0.330 0.000 2.374 145 M HA -0.213 4.121 4.480 -0.244 0.000 0.264 145 M C 2.049 178.239 176.300 -0.184 0.000 1.067 145 M CA 2.295 57.412 55.300 -0.305 0.000 1.103 145 M CB -0.788 31.505 32.600 -0.511 0.000 1.402 145 M HN 0.462 8.376 8.290 -0.447 0.107 0.444 146 T N -0.683 113.774 114.554 -0.163 0.000 2.867 146 T HA -0.256 4.032 4.350 -0.103 0.000 0.268 146 T C 0.900 175.550 174.700 -0.083 0.000 1.057 146 T CA 3.364 65.398 62.100 -0.110 0.000 1.136 146 T CB 0.160 68.968 68.868 -0.101 0.000 0.874 146 T HN -0.326 7.755 8.240 -0.194 0.043 0.466 147 A N 0.303 123.073 122.820 -0.083 0.000 1.864 147 A HA 0.120 4.410 4.320 -0.050 0.000 0.213 147 A C -0.385 177.168 177.584 -0.051 0.000 1.266 147 A CA 0.846 52.847 52.037 -0.060 0.000 0.612 147 A CB 0.759 19.727 19.000 -0.053 0.000 0.940 147 A HN -0.496 7.465 8.150 -0.099 0.129 0.463 148 K N 0.000 120.368 120.400 -0.053 0.000 2.780 148 K HA 0.000 4.298 4.320 -0.037 0.000 0.191 148 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 148 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 148 K HN 0.000 8.211 8.250 -0.064 0.000 0.543