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 2kun_1_A DATA FIRST_RESID 90 DATA SEQUENCE GQGGGTHSQW NKPSKPKTNM KHMAGAAAAG AVVGGLGGYM LGSAMSRPII DATA SEQUENCE HFGSDYEDRY YRENMHRYPN QVYYRPMDEY SNQNNFVHDc VNITIKQHTV DATA SEQUENCE TTTTKGENFT ETDVKMMERV VEPMcITQYE RESQAYYQRG SSHHHHHH 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 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 90 G C 0.000 174.911 174.900 0.018 0.000 0.946 90 G CA 0.000 45.111 45.100 0.019 0.000 0.502 91 Q N 0.139 119.949 119.800 0.017 0.000 2.368 91 Q HA 0.131 4.479 4.340 0.013 0.000 0.237 91 Q C 1.494 177.506 176.000 0.020 0.000 0.987 91 Q CA -0.181 55.631 55.803 0.015 0.000 0.896 91 Q CB 1.236 29.982 28.738 0.013 0.000 1.241 91 Q HN 0.177 8.457 8.270 0.016 0.000 0.485 92 G N 0.988 109.799 108.800 0.018 0.000 4.766 92 G HA2 -0.424 3.547 3.960 0.018 0.000 0.314 92 G HA3 -0.424 3.555 3.960 0.031 0.000 0.314 92 G C -0.234 174.681 174.900 0.025 0.000 1.427 92 G CA -0.260 44.854 45.100 0.024 0.000 1.024 92 G HN 0.473 8.772 8.290 0.014 0.000 0.754 93 G N 2.398 111.223 108.800 0.042 0.000 2.512 93 G HA2 -0.267 3.729 3.960 0.060 0.000 0.254 93 G HA3 -0.267 3.707 3.960 0.023 0.000 0.254 93 G C -1.531 173.394 174.900 0.042 0.000 1.199 93 G CA -0.296 44.831 45.100 0.044 0.000 0.941 93 G HN -0.133 8.186 8.290 0.048 0.000 0.569 94 G N -2.315 106.464 108.800 -0.034 0.000 3.014 94 G HA2 -0.141 3.713 3.960 -0.177 0.000 0.683 94 G HA3 -0.141 3.648 3.960 -0.285 0.000 0.683 94 G C -1.252 173.474 174.900 -0.289 0.000 1.271 94 G CA -0.829 44.152 45.100 -0.199 0.000 0.843 94 G HN -0.307 7.968 8.290 -0.025 0.000 0.612 95 T N 5.382 119.766 114.554 -0.283 0.000 3.474 95 T HA 0.016 4.284 4.350 -0.137 0.000 0.270 95 T C -0.129 174.403 174.700 -0.280 0.000 1.079 95 T CA 0.625 62.596 62.100 -0.214 0.000 1.110 95 T CB -0.473 68.309 68.868 -0.144 0.000 1.087 95 T HN 0.145 8.241 8.240 -0.241 0.000 0.784 96 H N 3.510 122.530 119.070 -0.083 0.000 2.535 96 H HA 0.099 4.611 4.556 -0.074 0.000 0.273 96 H C -0.010 175.235 175.328 -0.138 0.000 0.983 96 H CA 0.710 56.704 56.048 -0.090 0.000 1.238 96 H CB 0.850 30.570 29.762 -0.071 0.000 1.412 96 H HN 0.174 8.380 8.280 -0.074 0.029 0.562 97 S N -1.451 114.182 115.700 -0.111 0.000 2.588 97 S HA 0.312 4.651 4.470 -0.220 0.000 0.275 97 S C -2.058 172.309 174.600 -0.389 0.000 1.130 97 S CA -0.442 57.593 58.200 -0.275 0.000 0.855 97 S CB 2.559 65.522 63.200 -0.395 0.000 1.116 97 S HN -0.388 7.819 8.310 -0.111 0.036 0.472 98 Q N 1.456 120.988 119.800 -0.447 0.000 2.359 98 Q HA 0.267 4.363 4.340 -0.407 0.000 0.274 98 Q C -1.572 174.186 176.000 -0.403 0.000 1.074 98 Q CA -0.834 54.740 55.803 -0.382 0.000 0.810 98 Q CB 2.489 31.129 28.738 -0.163 0.000 1.342 98 Q HN -0.120 7.907 8.270 -0.405 0.000 0.427 99 W N 2.729 124.032 121.300 0.005 0.000 2.253 99 W HA 0.436 5.100 4.660 0.005 0.000 0.348 99 W C -0.184 176.336 176.519 0.002 0.000 1.229 99 W CA 0.071 57.418 57.345 0.004 0.000 1.335 99 W CB 1.070 30.532 29.460 0.004 0.000 1.165 99 W HN 0.482 8.623 8.180 -0.065 0.000 0.631 100 N N -0.163 118.716 118.700 0.299 0.000 2.525 100 N HA 0.068 4.884 4.740 0.127 0.000 0.270 100 N C -1.345 174.242 175.510 0.128 0.000 1.321 100 N CA -0.823 52.321 53.050 0.157 0.000 0.797 100 N CB 1.635 40.185 38.487 0.105 0.000 1.529 100 N HN -0.139 8.482 8.380 0.402 0.000 0.491 101 K N 0.965 121.411 120.400 0.077 0.000 2.414 101 K HA 0.195 4.539 4.320 0.039 0.000 0.272 101 K C -1.387 175.241 176.600 0.047 0.000 0.993 101 K CA -1.188 55.127 56.287 0.048 0.000 0.964 101 K CB -0.429 32.089 32.500 0.031 0.000 0.925 101 K HN 0.144 8.434 8.250 0.067 0.000 0.487 102 P HA 0.129 4.576 4.420 0.045 0.000 0.272 102 P C -1.127 176.188 177.300 0.025 0.000 1.223 102 P CA -0.163 62.954 63.100 0.029 0.000 0.784 102 P CB 0.764 32.470 31.700 0.010 0.000 0.923 103 S N 1.364 117.080 115.700 0.027 0.000 2.669 103 S HA 0.121 4.603 4.470 0.020 0.000 0.270 103 S C -0.318 174.291 174.600 0.015 0.000 1.225 103 S CA -0.408 57.805 58.200 0.022 0.000 0.991 103 S CB 0.880 64.095 63.200 0.024 0.000 0.987 103 S HN -0.127 8.203 8.310 0.034 0.000 0.552 104 K N 2.984 123.392 120.400 0.012 0.000 2.436 104 K HA 0.031 4.356 4.320 0.007 0.000 0.275 104 K C -1.700 174.906 176.600 0.010 0.000 0.999 104 K CA -0.952 55.341 56.287 0.009 0.000 0.980 104 K CB -0.780 31.725 32.500 0.008 0.000 0.919 104 K HN 0.137 8.395 8.250 0.013 0.000 0.484 105 P HA 0.007 4.433 4.420 0.011 0.000 0.269 105 P C 0.795 178.101 177.300 0.011 0.000 1.215 105 P CA -0.414 62.692 63.100 0.009 0.000 0.780 105 P CB 0.658 32.362 31.700 0.007 0.000 0.898 106 K N 2.397 122.804 120.400 0.012 0.000 2.097 106 K HA -0.248 4.079 4.320 0.012 0.000 0.206 106 K C -0.053 176.554 176.600 0.012 0.000 1.049 106 K CA 1.617 57.912 56.287 0.012 0.000 0.933 106 K CB -0.819 31.689 32.500 0.013 0.000 0.717 106 K HN 0.297 8.555 8.250 0.012 0.000 0.442 107 T N -1.042 113.520 114.554 0.012 0.000 0.563 107 T HA -0.409 3.949 4.350 0.013 0.000 0.774 107 T C -0.521 174.189 174.700 0.017 0.000 0.992 107 T CA 1.520 63.628 62.100 0.014 0.000 4.077 107 T CB -1.102 67.773 68.868 0.012 0.000 2.303 107 T HN -0.224 8.010 8.240 0.011 0.013 0.398 108 N N -2.401 116.311 118.700 0.020 0.000 2.725 108 N HA -0.306 4.451 4.740 0.028 0.000 0.249 108 N C -0.089 175.436 175.510 0.024 0.000 1.103 108 N CA 1.317 54.381 53.050 0.023 0.000 0.707 108 N CB -1.290 37.208 38.487 0.019 0.000 1.043 108 N HN 0.225 8.617 8.380 0.021 0.000 0.553 109 M N -3.690 115.926 119.600 0.026 0.000 2.466 109 M HA -0.153 4.339 4.480 0.021 0.000 0.265 109 M C 0.309 176.628 176.300 0.033 0.000 1.122 109 M CA 1.264 56.579 55.300 0.025 0.000 1.157 109 M CB 0.322 32.935 32.600 0.022 0.000 1.352 109 M HN -0.187 8.096 8.290 0.027 0.024 0.464 110 K N -3.247 117.183 120.400 0.049 0.000 2.536 110 K HA 0.109 4.461 4.320 0.052 0.000 0.269 110 K C -1.265 175.414 176.600 0.132 0.000 0.965 110 K CA -0.349 55.982 56.287 0.073 0.000 0.860 110 K CB 1.611 34.158 32.500 0.080 0.000 1.423 110 K HN -0.553 7.728 8.250 0.050 0.000 0.438 111 H N 0.695 119.768 119.070 0.005 0.000 2.677 111 H HA -0.188 4.371 4.556 0.005 0.000 0.321 111 H C -0.415 174.916 175.328 0.006 0.000 1.171 111 H CA 0.744 56.795 56.048 0.005 0.000 1.139 111 H CB 0.063 29.828 29.762 0.005 0.000 1.515 111 H HN 0.295 8.623 8.280 0.080 0.000 0.423 112 M N -1.640 118.006 119.600 0.077 0.000 2.213 112 M HA -0.160 4.369 4.480 0.082 0.000 0.263 112 M C 0.441 176.786 176.300 0.074 0.000 1.062 112 M CA 0.347 55.688 55.300 0.068 0.000 1.105 112 M CB -0.505 32.112 32.600 0.028 0.000 1.385 112 M HN 0.059 8.363 8.290 0.024 0.000 0.417 113 A N -1.432 121.410 122.820 0.035 0.000 2.302 113 A HA 0.204 4.550 4.320 0.044 0.000 0.285 113 A C -0.656 177.002 177.584 0.124 0.000 1.105 113 A CA -0.140 51.919 52.037 0.037 0.000 0.816 113 A CB 0.809 19.796 19.000 -0.022 0.000 1.067 113 A HN -0.431 7.699 8.150 -0.034 0.000 0.489 114 G N -2.035 106.830 108.800 0.109 0.000 2.341 114 G HA2 -0.226 3.798 3.960 0.107 0.000 0.196 114 G HA3 -0.226 3.886 3.960 0.252 0.000 0.196 114 G C -1.119 173.834 174.900 0.090 0.000 1.231 114 G CA -0.624 44.561 45.100 0.141 0.000 1.155 114 G HN 0.133 8.465 8.290 0.069 0.000 0.529 115 A N -0.324 122.536 122.820 0.067 0.000 6.506 115 A HA -0.332 3.991 4.320 0.006 0.000 0.234 115 A C -0.172 177.428 177.584 0.027 0.000 2.257 115 A CA -0.094 51.959 52.037 0.027 0.000 0.695 115 A CB -0.467 18.546 19.000 0.021 0.000 0.929 115 A HN 0.372 8.568 8.150 0.077 0.000 0.364 116 A N -2.380 120.450 122.820 0.017 0.000 6.219 116 A HA -0.277 4.051 4.320 0.013 0.000 0.263 116 A C -0.981 176.614 177.584 0.019 0.000 2.100 116 A CA -0.159 51.889 52.037 0.018 0.000 0.709 116 A CB -0.132 18.881 19.000 0.023 0.000 1.081 116 A HN -0.061 8.095 8.150 0.011 0.000 0.372 117 A N -0.302 122.532 122.820 0.022 0.000 2.304 117 A HA 0.738 5.069 4.320 0.019 0.000 0.271 117 A C 0.085 177.685 177.584 0.027 0.000 1.091 117 A CA 0.779 52.830 52.037 0.023 0.000 0.812 117 A CB 1.158 20.174 19.000 0.026 0.000 1.056 117 A HN 2.058 10.222 8.150 0.024 0.000 0.489 118 A N 0.241 123.077 122.820 0.026 0.000 2.498 118 A HA 0.073 4.411 4.320 0.030 0.000 0.298 118 A C -0.570 177.029 177.584 0.025 0.000 1.075 118 A CA -0.514 51.540 52.037 0.028 0.000 0.714 118 A CB 1.096 20.114 19.000 0.030 0.000 1.299 118 A HN 0.159 8.323 8.150 0.023 0.000 0.407 119 G N -0.194 108.621 108.800 0.025 0.000 3.434 119 G HA2 -0.190 3.782 3.960 0.021 0.000 0.686 119 G HA3 -0.190 3.782 3.960 0.021 0.000 0.686 119 G C -0.582 174.332 174.900 0.023 0.000 1.099 119 G CA -0.841 44.272 45.100 0.022 0.000 0.931 119 G HN -0.093 8.213 8.290 0.026 0.000 0.520 120 A N 6.551 129.384 122.820 0.022 0.000 2.543 120 A HA 0.158 4.494 4.320 0.026 0.000 0.258 120 A C -0.127 177.469 177.584 0.020 0.000 1.391 120 A CA -0.139 51.911 52.037 0.023 0.000 1.066 120 A CB -0.229 18.783 19.000 0.020 0.000 0.972 120 A HN 0.302 8.464 8.150 0.020 0.000 0.560 121 V N 1.684 121.610 119.914 0.020 0.000 2.443 121 V HA 0.054 4.184 4.120 0.016 0.000 0.326 121 V C -1.477 174.630 176.094 0.020 0.000 1.580 121 V CA -0.112 62.199 62.300 0.018 0.000 1.629 121 V CB -2.105 29.728 31.823 0.016 0.000 1.471 121 V HN -0.454 7.638 8.190 0.021 0.111 0.532 122 V N 3.112 123.040 119.914 0.023 0.000 2.443 122 V HA 0.184 4.320 4.120 0.027 0.000 0.293 122 V C 0.011 176.118 176.094 0.023 0.000 1.021 122 V CA -0.540 61.776 62.300 0.027 0.000 0.848 122 V CB 1.417 33.263 31.823 0.037 0.000 0.998 122 V HN -0.662 7.463 8.190 0.021 0.077 0.424 123 G N 5.389 114.201 108.800 0.021 0.000 2.880 123 G HA2 0.053 4.019 3.960 0.010 0.000 0.209 123 G HA3 0.053 4.020 3.960 0.012 0.000 0.209 123 G C -0.852 174.057 174.900 0.015 0.000 1.157 123 G CA -0.094 45.014 45.100 0.014 0.000 0.779 123 G HN 0.349 8.652 8.290 0.022 0.000 0.539 124 G N -2.609 106.210 108.800 0.031 0.000 2.557 124 G HA2 0.276 4.480 3.960 0.043 0.000 0.302 124 G HA3 0.276 4.280 3.960 0.072 0.000 0.302 124 G C -0.750 174.179 174.900 0.049 0.000 1.311 124 G CA -1.442 43.688 45.100 0.050 0.000 1.030 124 G HN -0.724 7.525 8.290 0.036 0.063 0.509 125 L N 0.681 121.950 121.223 0.076 0.000 2.650 125 L HA 0.023 4.337 4.340 -0.043 0.000 0.235 125 L C 1.299 178.286 176.870 0.195 0.000 1.149 125 L CA -0.467 54.390 54.840 0.029 0.000 0.887 125 L CB -1.185 40.766 42.059 -0.180 0.000 1.021 125 L HN 0.378 8.690 8.230 0.135 0.000 0.441 126 G N 0.384 109.290 108.800 0.177 0.000 5.155 126 G HA2 -0.449 3.580 3.960 0.114 0.000 0.239 126 G HA3 -0.449 3.605 3.960 0.156 0.000 0.239 126 G C 0.558 175.571 174.900 0.189 0.000 1.409 126 G CA 0.414 45.613 45.100 0.165 0.000 0.927 126 G HN 0.000 8.278 8.290 0.135 0.093 0.710 127 G N 1.371 110.331 108.800 0.267 0.000 4.804 127 G HA2 0.243 4.252 3.960 0.081 0.000 0.310 127 G HA3 0.243 4.219 3.960 0.027 0.000 0.310 127 G C -2.235 172.668 174.900 0.005 0.000 1.389 127 G CA -0.284 44.882 45.100 0.109 0.000 1.106 127 G HN -0.363 8.130 8.290 0.413 0.045 0.595 128 Y N -1.681 118.686 120.300 0.112 0.000 2.605 128 Y HA 0.187 4.830 4.550 0.155 0.000 0.343 128 Y C -0.855 175.102 175.900 0.095 0.000 1.036 128 Y CA -0.905 57.293 58.100 0.163 0.000 1.065 128 Y CB 3.225 41.875 38.460 0.317 0.000 1.288 128 Y HN -0.645 7.847 8.280 0.354 0.000 0.481 129 M N -1.356 118.388 119.600 0.241 0.000 2.691 129 M HA 0.470 4.953 4.480 0.006 0.000 0.293 129 M C -1.988 174.263 176.300 -0.081 0.000 1.259 129 M CA -0.622 54.714 55.300 0.060 0.000 0.827 129 M CB 3.480 36.122 32.600 0.070 0.000 1.753 129 M HN 0.307 8.804 8.290 0.346 0.000 0.465 130 L N -0.915 120.219 121.223 -0.149 0.000 2.354 130 L HA 0.389 4.584 4.340 -0.242 0.000 0.269 130 L C -0.611 176.309 176.870 0.082 0.000 1.005 130 L CA -0.955 53.774 54.840 -0.185 0.000 0.819 130 L CB 3.668 45.529 42.059 -0.330 0.000 1.311 130 L HN 0.141 8.317 8.230 -0.089 0.000 0.423 131 G N 0.783 109.735 108.800 0.254 0.000 2.667 131 G HA2 0.310 4.345 3.960 0.124 0.000 0.310 131 G HA3 0.310 4.570 3.960 0.500 0.000 0.310 131 G C -1.780 173.221 174.900 0.169 0.000 1.259 131 G CA -1.738 43.525 45.100 0.272 0.000 1.019 131 G HN 0.312 8.744 8.290 0.238 0.000 0.496 132 S N -0.913 114.855 115.700 0.114 0.000 2.624 132 S HA -0.010 4.496 4.470 0.060 0.000 0.263 132 S C 0.391 175.051 174.600 0.100 0.000 1.287 132 S CA -0.361 57.885 58.200 0.077 0.000 0.990 132 S CB 0.786 64.010 63.200 0.039 0.000 0.950 132 S HN -0.165 8.191 8.310 0.078 0.000 0.561 133 A N 0.413 123.274 122.820 0.068 0.000 2.346 133 A HA 0.165 4.687 4.320 0.071 -0.160 0.252 133 A C -0.306 177.318 177.584 0.067 0.000 1.089 133 A CA 0.262 52.336 52.037 0.063 0.000 0.797 133 A CB 0.585 19.609 19.000 0.040 0.000 1.047 133 A HN 0.082 8.263 8.150 0.051 0.000 0.494 134 M N -0.976 118.663 119.600 0.066 0.000 2.821 134 M HA 0.255 4.770 4.480 0.058 0.000 0.304 134 M C -0.133 176.197 176.300 0.050 0.000 1.233 134 M CA -2.211 53.127 55.300 0.063 0.000 0.851 134 M CB 3.409 36.055 32.600 0.077 0.000 1.723 134 M HN -0.039 8.288 8.290 0.061 0.000 0.493 135 S N 1.066 116.795 115.700 0.048 0.000 2.465 135 S HA -0.149 4.345 4.470 0.039 0.000 0.307 135 S C -0.349 174.283 174.600 0.052 0.000 1.187 135 S CA 0.195 58.422 58.200 0.044 0.000 1.141 135 S CB 0.026 63.251 63.200 0.042 0.000 1.108 135 S HN 0.072 8.412 8.310 0.049 0.000 0.525 136 R N 6.799 127.330 120.500 0.053 0.000 2.870 136 R HA -0.186 4.195 4.340 0.068 0.000 0.283 136 R C -1.662 174.693 176.300 0.092 0.000 0.805 136 R CA -0.383 55.759 56.100 0.071 0.000 1.110 136 R CB -0.377 29.963 30.300 0.066 0.000 0.900 136 R HN -0.233 8.063 8.270 0.043 0.000 0.406 137 P HA 0.003 4.470 4.420 0.080 0.000 0.276 137 P C -2.387 175.004 177.300 0.152 0.000 1.252 137 P CA -0.953 62.197 63.100 0.084 0.000 0.802 137 P CB 2.164 33.877 31.700 0.022 0.000 1.035 138 I N 0.557 121.215 120.570 0.146 0.000 2.406 138 I HA 0.165 4.593 4.170 0.429 0.000 0.290 138 I C -1.083 175.048 176.117 0.025 0.000 0.999 138 I CA -2.296 59.126 61.300 0.202 0.000 1.124 138 I CB 1.032 39.155 38.000 0.205 0.000 1.289 138 I HN 0.134 8.420 8.210 0.126 0.000 0.441 139 I N 4.909 125.291 120.570 -0.314 0.000 2.779 139 I HA -0.038 3.911 4.170 -0.367 0.000 0.285 139 I C -0.748 175.183 176.117 -0.310 0.000 1.134 139 I CA -1.036 59.972 61.300 -0.487 0.000 1.398 139 I CB 0.568 37.933 38.000 -1.058 0.000 1.404 139 I HN 0.063 7.926 8.210 -0.578 0.000 0.587 140 H N 3.975 122.830 119.070 -0.358 0.000 2.569 140 H HA 0.213 4.771 4.556 0.002 0.000 0.247 140 H C -0.816 174.426 175.328 -0.142 0.000 1.346 140 H CA -0.889 55.079 56.048 -0.134 0.000 1.502 140 H CB -0.585 29.134 29.762 -0.072 0.000 1.512 140 H HN 0.028 8.139 8.280 -0.283 0.000 0.502 141 F N 2.696 122.661 119.950 0.026 0.000 2.206 141 F HA -0.163 4.373 4.527 0.016 0.000 0.298 141 F C 1.273 177.101 175.800 0.046 0.000 1.090 141 F CA 1.351 59.365 58.000 0.023 0.000 1.323 141 F CB 0.329 39.336 39.000 0.012 0.000 1.028 141 F HN 0.251 8.731 8.300 0.299 0.000 0.492 142 G N -3.416 105.544 108.800 0.266 0.000 2.279 142 G HA2 -0.347 3.704 3.960 0.152 0.000 0.223 142 G HA3 -0.347 3.702 3.960 0.148 0.000 0.223 142 G C -0.709 174.282 174.900 0.151 0.000 1.015 142 G CA -0.094 45.110 45.100 0.173 0.000 0.621 142 G HN 0.210 8.673 8.290 0.289 0.000 0.506 143 S N 2.094 117.896 115.700 0.171 0.000 2.545 143 S HA 0.104 4.636 4.470 0.103 0.000 0.275 143 S C 0.425 175.094 174.600 0.116 0.000 1.299 143 S CA -1.088 57.184 58.200 0.121 0.000 1.048 143 S CB 1.241 64.501 63.200 0.099 0.000 0.938 143 S HN -0.353 8.020 8.310 0.241 0.082 0.496 144 D N 6.353 126.818 120.400 0.109 0.000 2.117 144 D HA -0.305 4.391 4.640 0.094 0.000 0.197 144 D C 2.017 178.390 176.300 0.121 0.000 0.987 144 D CA 4.091 58.154 54.000 0.105 0.000 0.829 144 D CB -0.110 40.747 40.800 0.094 0.000 0.961 144 D HN 0.739 9.169 8.370 0.099 0.000 0.460 145 Y N 0.277 120.575 120.300 -0.003 0.000 2.145 145 Y HA -0.455 4.096 4.550 0.001 0.000 0.286 145 Y C 1.217 177.112 175.900 -0.010 0.000 1.145 145 Y CA 3.427 61.516 58.100 -0.017 0.000 1.148 145 Y CB -0.149 38.274 38.460 -0.060 0.000 0.981 145 Y HN 0.029 8.436 8.280 0.230 0.012 0.507 146 E N -2.558 117.475 120.200 -0.278 0.000 2.072 146 E HA -0.371 3.481 4.350 -0.831 0.000 0.190 146 E C 2.479 178.917 176.600 -0.270 0.000 0.982 146 E CA 3.404 59.407 56.400 -0.661 0.000 0.803 146 E CB -0.600 28.360 29.700 -1.233 0.000 0.755 146 E HN 0.140 8.469 8.360 -0.052 0.000 0.453 147 D N -0.865 119.590 120.400 0.091 0.000 2.178 147 D HA -0.241 4.705 4.640 0.510 0.000 0.202 147 D C 2.014 178.413 176.300 0.166 0.000 0.974 147 D CA 2.900 57.069 54.000 0.281 0.000 0.841 147 D CB 0.274 41.181 40.800 0.179 0.000 0.953 147 D HN -0.509 7.902 8.370 0.070 0.000 0.478 148 R N 0.234 120.778 120.500 0.073 0.000 2.061 148 R HA -0.266 4.112 4.340 0.063 0.000 0.230 148 R C 2.565 178.907 176.300 0.069 0.000 1.140 148 R CA 2.339 58.477 56.100 0.064 0.000 0.940 148 R CB -0.421 29.919 30.300 0.067 0.000 0.839 148 R HN -0.669 7.614 8.270 0.041 0.011 0.429 149 Y N 0.746 120.937 120.300 -0.181 0.000 2.293 149 Y HA -0.259 4.402 4.550 -0.128 -0.189 0.291 149 Y C 2.278 178.144 175.900 -0.057 0.000 1.137 149 Y CA 1.388 59.367 58.100 -0.202 0.000 1.202 149 Y CB -0.111 38.038 38.460 -0.520 0.000 0.990 149 Y HN 0.248 8.380 8.280 -0.063 0.110 0.537 150 Y N 0.377 120.609 120.300 -0.113 0.000 2.151 150 Y HA -0.426 4.145 4.550 0.035 0.000 0.284 150 Y C 0.876 176.767 175.900 -0.016 0.000 1.166 150 Y CA 3.409 61.514 58.100 0.008 0.000 1.163 150 Y CB -0.406 38.176 38.460 0.203 0.000 0.974 150 Y HN -0.031 8.334 8.280 0.142 0.000 0.511 151 R N -5.484 114.763 120.500 -0.422 0.000 2.236 151 R HA -0.258 3.541 4.340 -0.901 0.000 0.208 151 R C 1.028 177.108 176.300 -0.366 0.000 1.036 151 R CA 1.831 57.621 56.100 -0.517 0.000 1.001 151 R CB -0.097 30.076 30.300 -0.211 0.000 0.896 151 R HN -0.694 7.518 8.270 -0.079 0.011 0.464 152 E N -2.242 117.767 120.200 -0.319 0.000 2.107 152 E HA -0.136 4.110 4.350 -0.173 0.000 0.191 152 E C 1.194 177.587 176.600 -0.344 0.000 0.982 152 E CA 2.149 58.395 56.400 -0.257 0.000 0.809 152 E CB 0.287 29.905 29.700 -0.137 0.000 0.756 152 E HN -0.350 7.653 8.360 -0.311 0.171 0.459 153 N N -2.952 115.434 118.700 -0.524 0.000 2.236 153 N HA 0.113 4.601 4.740 -0.421 0.000 0.196 153 N C 1.002 175.998 175.510 -0.857 0.000 1.114 153 N CA 0.298 52.983 53.050 -0.608 0.000 0.859 153 N CB 0.366 38.472 38.487 -0.636 0.000 0.982 153 N HN -0.669 7.355 8.380 -0.593 0.000 0.493 154 M N 1.410 120.609 119.600 -0.668 0.000 2.192 154 M HA -0.446 3.719 4.480 -0.525 0.000 0.259 154 M C 1.770 177.861 176.300 -0.348 0.000 1.071 154 M CA 4.654 59.630 55.300 -0.541 0.000 1.082 154 M CB -0.349 31.986 32.600 -0.441 0.000 1.373 154 M HN -0.472 7.410 8.290 -0.562 0.071 0.408 155 H N -2.576 116.293 119.070 -0.335 0.000 2.521 155 H HA -0.198 4.283 4.556 -0.126 0.000 0.286 155 H C 1.172 176.407 175.328 -0.154 0.000 1.034 155 H CA 2.443 58.377 56.048 -0.190 0.000 1.278 155 H CB -0.035 29.637 29.762 -0.150 0.000 1.386 155 H HN 0.142 8.287 8.280 -0.177 0.029 0.567 156 R N -3.418 116.974 120.500 -0.179 0.000 2.297 156 R HA -0.020 4.391 4.340 0.119 0.000 0.197 156 R C -0.345 176.091 176.300 0.227 0.000 0.943 156 R CA 0.106 56.214 56.100 0.014 0.000 1.038 156 R CB 0.464 30.770 30.300 0.010 0.000 0.957 156 R HN -0.129 7.713 8.270 -0.442 0.163 0.484 157 Y N -2.476 117.864 120.300 0.067 0.000 2.361 157 Y HA 0.177 4.707 4.550 -0.033 0.000 0.332 157 Y C -2.109 173.725 175.900 -0.109 0.000 1.101 157 Y CA -4.388 53.705 58.100 -0.012 0.000 1.137 157 Y CB -0.458 38.020 38.460 0.029 0.000 1.207 157 Y HN -0.613 7.374 8.280 -0.186 0.181 0.463 158 P HA 0.078 4.372 4.420 -0.209 0.000 0.274 158 P C -1.850 175.386 177.300 -0.106 0.000 1.231 158 P CA -0.151 62.794 63.100 -0.258 0.000 0.790 158 P CB 1.326 32.558 31.700 -0.781 0.000 0.951 159 N N -3.927 114.727 118.700 -0.076 0.000 2.235 159 N HA 0.015 4.755 4.740 0.001 0.000 0.231 159 N C -1.562 173.948 175.510 -0.000 0.000 1.177 159 N CA -0.427 52.612 53.050 -0.018 0.000 0.874 159 N CB 0.785 39.266 38.487 -0.010 0.000 1.097 159 N HN 0.155 8.483 8.380 -0.087 0.000 0.518 160 Q N -2.029 117.763 119.800 -0.014 0.000 2.456 160 Q HA 0.201 4.579 4.340 0.065 0.000 0.283 160 Q C -1.841 174.181 176.000 0.036 0.000 1.084 160 Q CA -1.309 54.518 55.803 0.041 0.000 0.801 160 Q CB 4.238 33.018 28.738 0.069 0.000 1.434 160 Q HN -0.519 7.632 8.270 -0.076 0.073 0.419 161 V N -5.189 114.752 119.914 0.045 0.000 3.001 161 V HA 0.436 4.605 4.120 0.082 0.000 0.314 161 V C -1.138 174.925 176.094 -0.051 0.000 1.099 161 V CA -2.481 59.810 62.300 -0.016 0.000 0.989 161 V CB 2.909 34.623 31.823 -0.181 0.000 1.040 161 V HN 0.244 8.487 8.190 0.088 0.000 0.434 162 Y N 0.458 120.640 120.300 -0.197 0.000 2.260 162 Y HA 0.111 4.819 4.550 0.061 -0.121 0.339 162 Y C -0.171 175.520 175.900 -0.348 0.000 1.317 162 Y CA 0.839 58.888 58.100 -0.084 0.000 1.514 162 Y CB 1.646 40.120 38.460 0.024 0.000 1.382 162 Y HN -0.089 8.353 8.280 0.270 0.000 0.581 163 Y N -5.732 114.770 120.300 0.337 0.000 2.588 163 Y HA 0.211 4.970 4.550 0.349 0.000 0.343 163 Y C -1.298 174.739 175.900 0.228 0.000 1.065 163 Y CA -1.182 57.079 58.100 0.268 0.000 1.038 163 Y CB 4.391 42.926 38.460 0.125 0.000 1.297 163 Y HN 0.056 8.584 8.280 0.414 0.000 0.467 164 R N 0.574 121.288 120.500 0.357 0.000 2.808 164 R HA 0.439 4.792 4.340 0.022 0.000 0.272 164 R C -2.595 173.773 176.300 0.113 0.000 0.995 164 R CA -2.711 53.481 56.100 0.153 0.000 0.917 164 R CB 2.674 33.068 30.300 0.156 0.000 1.217 164 R HN 0.196 8.754 8.270 0.479 0.000 0.471 165 P HA 0.209 4.626 4.420 -0.005 0.000 0.274 165 P C -0.151 177.190 177.300 0.068 0.000 1.246 165 P CA -0.689 62.423 63.100 0.019 0.000 0.795 165 P CB 0.995 32.689 31.700 -0.010 0.000 1.006 166 M N -1.016 118.615 119.600 0.053 0.000 2.659 166 M HA -0.098 4.476 4.480 0.156 0.000 0.243 166 M C -0.177 176.172 176.300 0.083 0.000 1.111 166 M CA 0.057 55.413 55.300 0.093 0.000 1.070 166 M CB -1.417 31.223 32.600 0.067 0.000 1.525 166 M HN 0.446 8.744 8.290 0.013 0.000 0.517 167 D N -2.941 117.493 120.400 0.056 0.000 2.219 167 D HA -0.167 4.497 4.640 0.039 0.000 0.205 167 D C 0.686 177.026 176.300 0.066 0.000 0.970 167 D CA 1.671 55.698 54.000 0.046 0.000 0.851 167 D CB 0.066 40.881 40.800 0.025 0.000 0.943 167 D HN -0.086 8.219 8.370 0.042 0.091 0.488 168 E N -0.936 119.321 120.200 0.095 0.000 2.301 168 E HA 0.012 4.429 4.350 0.111 0.000 0.275 168 E C -0.840 175.890 176.600 0.217 0.000 1.030 168 E CA -0.108 56.372 56.400 0.133 0.000 0.852 168 E CB 0.524 30.299 29.700 0.124 0.000 1.060 168 E HN -0.849 7.527 8.360 0.096 0.042 0.401 169 Y N 4.051 124.374 120.300 0.038 0.000 2.893 169 Y HA -0.330 4.234 4.550 0.024 0.000 0.458 169 Y C -1.392 174.528 175.900 0.033 0.000 1.197 169 Y CA 1.195 59.314 58.100 0.032 0.000 2.417 169 Y CB 0.109 38.590 38.460 0.034 0.000 1.230 169 Y HN 0.208 8.621 8.280 0.223 0.000 0.639 170 S N 2.253 117.769 115.700 -0.307 0.000 2.461 170 S HA 0.073 4.527 4.470 -0.027 0.000 0.216 170 S C -2.007 172.573 174.600 -0.033 0.000 1.201 170 S CA -0.041 58.059 58.200 -0.167 0.000 1.171 170 S CB 0.047 63.088 63.200 -0.266 0.000 1.169 170 S HN 0.179 7.898 8.310 -0.984 0.000 0.456 171 N N 4.458 123.239 118.700 0.135 0.000 2.815 171 N HA 0.014 4.800 4.740 0.077 0.000 0.253 171 N C -0.331 175.269 175.510 0.150 0.000 1.202 171 N CA -0.093 53.042 53.050 0.143 0.000 0.925 171 N CB 1.298 39.923 38.487 0.230 0.000 1.622 171 N HN -0.194 8.280 8.380 0.158 0.000 0.497 172 Q N 1.937 121.805 119.800 0.113 0.000 2.119 172 Q HA -0.240 4.237 4.340 0.228 0.000 0.201 172 Q C 0.962 177.129 176.000 0.278 0.000 0.972 172 Q CA 2.799 58.720 55.803 0.196 0.000 0.847 172 Q CB 0.153 28.987 28.738 0.160 0.000 0.903 172 Q HN 0.607 8.910 8.270 0.055 0.000 0.433 173 N N -2.562 116.182 118.700 0.073 0.000 2.449 173 N HA -0.049 4.618 4.740 -0.122 0.000 0.191 173 N C 0.611 176.038 175.510 -0.139 0.000 1.161 173 N CA 0.432 53.420 53.050 -0.103 0.000 0.863 173 N CB -0.159 38.195 38.487 -0.222 0.000 0.980 173 N HN -0.235 8.447 8.380 0.009 -0.297 0.458 174 N N 3.067 121.832 118.700 0.108 0.000 2.037 174 N HA -0.363 4.418 4.740 0.068 0.000 0.196 174 N C 1.018 176.570 175.510 0.070 0.000 1.034 174 N CA 3.255 56.383 53.050 0.130 0.000 0.861 174 N CB -0.264 38.385 38.487 0.270 0.000 1.039 174 N HN -0.477 7.826 8.380 0.208 0.202 0.427 175 F N -3.527 116.490 119.950 0.112 0.000 2.333 175 F HA -0.181 4.410 4.527 0.108 0.000 0.300 175 F C 1.218 177.074 175.800 0.093 0.000 1.083 175 F CA 1.498 59.570 58.000 0.121 0.000 1.395 175 F CB -1.061 38.047 39.000 0.180 0.000 1.056 175 F HN -0.355 8.326 8.300 0.635 0.000 0.529 176 V N 2.627 121.984 119.914 -0.929 0.000 2.221 176 V HA -0.481 3.189 4.120 -0.750 0.000 0.242 176 V C 2.076 177.992 176.094 -0.296 0.000 1.041 176 V CA 3.807 65.662 62.300 -0.742 0.000 0.995 176 V CB -0.745 30.660 31.823 -0.698 0.000 0.635 176 V HN -0.178 7.207 8.190 -1.054 0.173 0.448 177 H N -1.398 117.501 119.070 -0.284 0.000 2.546 177 H HA -0.312 4.132 4.556 -0.188 0.000 0.277 177 H C 1.711 176.947 175.328 -0.154 0.000 1.004 177 H CA 3.279 59.207 56.048 -0.199 0.000 1.231 177 H CB 0.072 29.720 29.762 -0.190 0.000 1.382 177 H HN -0.198 7.997 8.280 -0.143 0.000 0.580 178 D N -0.125 120.251 120.400 -0.040 0.000 2.097 178 D HA -0.225 4.410 4.640 -0.008 0.000 0.197 178 D C 1.629 177.909 176.300 -0.034 0.000 0.984 178 D CA 3.886 57.881 54.000 -0.008 0.000 0.826 178 D CB 0.342 41.180 40.800 0.064 0.000 0.973 178 D HN -0.511 7.785 8.370 -0.059 0.038 0.460 179 c N -3.286 115.294 118.600 -0.033 0.000 2.432 179 c HA -0.175 4.401 4.570 0.011 0.000 0.282 179 c C 2.057 176.044 174.090 -0.171 0.000 1.388 179 c CA 2.151 58.448 56.329 -0.054 0.000 1.777 179 c CB -1.972 40.493 42.510 -0.075 0.000 1.882 179 c HN -0.277 7.936 8.230 -0.028 0.000 0.520 180 V N 2.409 122.171 119.914 -0.254 0.000 2.255 180 V HA -0.508 3.444 4.120 -0.280 0.000 0.247 180 V C 1.923 177.840 176.094 -0.296 0.000 1.051 180 V CA 4.837 66.936 62.300 -0.335 0.000 1.018 180 V CB -0.833 30.626 31.823 -0.606 0.000 0.641 180 V HN -0.210 7.697 8.190 -0.262 0.127 0.445 181 N N -0.797 117.741 118.700 -0.269 0.000 2.106 181 N HA -0.234 4.377 4.740 -0.215 0.000 0.188 181 N C 2.777 178.127 175.510 -0.267 0.000 1.029 181 N CA 3.120 56.037 53.050 -0.222 0.000 0.848 181 N CB -0.189 38.207 38.487 -0.153 0.000 1.007 181 N HN -0.846 7.378 8.380 -0.261 0.000 0.423 182 I N -0.511 119.868 120.570 -0.318 0.000 2.315 182 I HA -0.309 3.556 4.170 -0.509 0.000 0.248 182 I C 1.668 177.347 176.117 -0.729 0.000 1.117 182 I CA 2.616 63.591 61.300 -0.541 0.000 1.404 182 I CB -0.981 36.640 38.000 -0.632 0.000 1.071 182 I HN -0.392 7.670 8.210 -0.247 0.000 0.419 183 T N 1.612 115.859 114.554 -0.511 0.000 2.759 183 T HA -0.367 3.692 4.350 -0.485 0.000 0.269 183 T C 2.214 176.850 174.700 -0.106 0.000 1.042 183 T CA 5.001 66.936 62.100 -0.275 0.000 1.140 183 T CB -0.110 68.751 68.868 -0.013 0.000 0.864 183 T HN 0.141 8.174 8.240 -0.345 0.000 0.455 184 I N -1.457 118.999 120.570 -0.190 0.000 2.617 184 I HA -0.184 3.936 4.170 -0.083 0.000 0.256 184 I C 1.406 177.424 176.117 -0.165 0.000 1.167 184 I CA 0.892 62.098 61.300 -0.156 0.000 1.469 184 I CB -1.525 36.347 38.000 -0.214 0.000 1.098 184 I HN -0.688 7.365 8.210 -0.245 0.011 0.436 185 K N -0.024 120.232 120.400 -0.241 0.000 2.034 185 K HA -0.429 3.788 4.320 -0.171 0.000 0.214 185 K C 2.791 179.285 176.600 -0.176 0.000 1.051 185 K CA 3.462 59.616 56.287 -0.222 0.000 0.931 185 K CB -0.941 31.378 32.500 -0.302 0.000 0.715 185 K HN -0.685 7.253 8.250 -0.309 0.126 0.446 186 Q N -2.365 117.304 119.800 -0.218 0.000 2.212 186 Q HA -0.158 4.108 4.340 -0.124 0.000 0.199 186 Q C 2.296 178.197 176.000 -0.165 0.000 0.950 186 Q CA 2.091 57.788 55.803 -0.176 0.000 0.863 186 Q CB -0.003 28.633 28.738 -0.170 0.000 0.944 186 Q HN -0.438 7.640 8.270 -0.321 0.000 0.465 187 H N -1.293 117.750 119.070 -0.046 0.000 2.470 187 H HA -0.141 4.446 4.556 0.051 0.000 0.289 187 H C 1.981 177.295 175.328 -0.024 0.000 1.033 187 H CA 2.958 58.999 56.048 -0.013 0.000 1.331 187 H CB 0.315 30.055 29.762 -0.036 0.000 1.414 187 H HN -0.700 7.478 8.280 -0.031 0.083 0.545 188 T N -0.837 113.706 114.554 -0.018 0.000 2.985 188 T HA -0.140 4.085 4.350 -0.208 0.000 0.266 188 T C 1.676 176.499 174.700 0.204 0.000 1.076 188 T CA 2.684 64.759 62.100 -0.041 0.000 1.135 188 T CB 0.024 68.789 68.868 -0.171 0.000 0.890 188 T HN -0.059 8.147 8.240 -0.057 0.000 0.480 189 V N -3.225 116.749 119.914 0.101 0.000 3.041 189 V HA 0.050 4.240 4.120 0.116 0.000 0.260 189 V C 0.743 176.902 176.094 0.108 0.000 1.105 189 V CA 2.367 64.724 62.300 0.094 0.000 1.125 189 V CB -1.526 30.316 31.823 0.031 0.000 0.730 189 V HN -0.641 7.569 8.190 0.033 0.000 0.479 190 T N -0.635 113.997 114.554 0.130 0.000 2.881 190 T HA -0.216 4.175 4.350 0.069 0.000 0.270 190 T C 0.940 175.715 174.700 0.126 0.000 1.068 190 T CA 3.229 65.398 62.100 0.114 0.000 1.131 190 T CB -0.431 68.512 68.868 0.126 0.000 0.871 190 T HN -0.704 7.468 8.240 0.140 0.152 0.479 191 T N 0.305 114.964 114.554 0.175 0.000 3.051 191 T HA 0.066 4.452 4.350 0.061 0.000 0.255 191 T C 1.250 175.983 174.700 0.054 0.000 1.085 191 T CA 2.462 64.615 62.100 0.088 0.000 1.109 191 T CB 0.218 69.088 68.868 0.004 0.000 0.921 191 T HN -0.464 7.916 8.240 0.277 0.026 0.488 192 T N 0.942 115.546 114.554 0.084 0.000 3.007 192 T HA -0.056 4.543 4.350 0.043 -0.223 0.270 192 T C 2.054 176.776 174.700 0.037 0.000 1.107 192 T CA 3.268 65.403 62.100 0.058 0.000 1.118 192 T CB -0.895 68.016 68.868 0.071 0.000 0.889 192 T HN -0.749 7.450 8.240 0.126 0.117 0.506 193 T N 2.466 117.043 114.554 0.038 0.000 3.025 193 T HA -0.158 4.206 4.350 0.023 0.000 0.270 193 T C 0.565 175.276 174.700 0.018 0.000 1.126 193 T CA 2.406 64.522 62.100 0.026 0.000 1.105 193 T CB -0.406 68.478 68.868 0.027 0.000 0.884 193 T HN -0.374 7.853 8.240 0.049 0.042 0.522 194 K N -1.739 118.669 120.400 0.014 0.000 2.358 194 K HA 0.116 4.438 4.320 0.005 0.000 0.200 194 K C -0.243 176.357 176.600 0.000 0.000 1.030 194 K CA -0.362 55.928 56.287 0.004 0.000 1.097 194 K CB 1.035 33.533 32.500 -0.003 0.000 0.862 194 K HN -0.479 7.603 8.250 0.018 0.178 0.534 195 G N -1.317 107.487 108.800 0.006 0.000 2.179 195 G HA2 -0.422 3.545 3.960 0.011 0.000 0.260 195 G HA3 -0.422 3.539 3.960 0.002 0.000 0.260 195 G C -0.283 174.615 174.900 -0.003 0.000 0.977 195 G CA 0.326 45.429 45.100 0.005 0.000 0.641 195 G HN -0.035 8.058 8.290 0.013 0.205 0.533 196 E N 0.153 120.344 120.200 -0.015 0.000 2.312 196 E HA 0.144 4.469 4.350 -0.042 0.000 0.259 196 E C -1.553 175.027 176.600 -0.033 0.000 1.122 196 E CA -0.836 55.537 56.400 -0.045 0.000 0.922 196 E CB 1.480 31.126 29.700 -0.089 0.000 1.109 196 E HN -0.518 7.777 8.360 -0.010 0.059 0.442 197 N N -1.680 116.980 118.700 -0.067 0.000 2.934 197 N HA 0.177 4.973 4.740 0.093 0.000 0.253 197 N C -1.253 174.209 175.510 -0.080 0.000 1.466 197 N CA -0.491 52.566 53.050 0.013 0.000 0.858 197 N CB 1.945 40.476 38.487 0.074 0.000 1.459 197 N HN -0.023 8.294 8.380 -0.104 0.000 0.532 198 F N -0.612 119.379 119.950 0.069 0.000 2.443 198 F HA 0.274 4.868 4.527 0.111 0.000 0.335 198 F C 0.765 176.615 175.800 0.083 0.000 1.104 198 F CA -0.489 57.568 58.000 0.095 0.000 1.013 198 F CB 1.816 40.879 39.000 0.104 0.000 1.136 198 F HN 0.241 8.797 8.300 0.427 0.000 0.470 199 T N 0.709 115.420 114.554 0.262 0.000 2.726 199 T HA 0.127 4.565 4.350 0.146 0.000 0.294 199 T C 0.981 175.794 174.700 0.189 0.000 1.013 199 T CA -0.993 61.221 62.100 0.190 0.000 0.996 199 T CB 1.903 70.877 68.868 0.177 0.000 1.016 199 T HN 0.075 8.725 8.240 0.268 -0.249 0.529 200 E N 0.733 121.013 120.200 0.133 0.000 2.085 200 E HA -0.400 4.003 4.350 0.088 0.000 0.194 200 E C 1.730 178.402 176.600 0.118 0.000 0.994 200 E CA 3.913 60.375 56.400 0.103 0.000 0.801 200 E CB -0.116 29.629 29.700 0.074 0.000 0.743 200 E HN 0.547 8.975 8.360 0.114 0.000 0.453 201 T N -0.188 114.464 114.554 0.163 0.000 2.708 201 T HA -0.351 4.086 4.350 0.144 0.000 0.266 201 T C 1.530 176.346 174.700 0.194 0.000 1.037 201 T CA 4.928 67.145 62.100 0.195 0.000 1.146 201 T CB -0.852 68.199 68.868 0.305 0.000 0.865 201 T HN -0.098 8.243 8.240 0.169 0.000 0.435 202 D N 2.438 123.003 120.400 0.276 0.000 2.144 202 D HA -0.173 4.677 4.640 0.351 0.000 0.200 202 D C 2.429 178.797 176.300 0.113 0.000 0.978 202 D CA 3.165 57.370 54.000 0.342 0.000 0.833 202 D CB -0.424 40.726 40.800 0.583 0.000 0.961 202 D HN -0.564 7.988 8.370 0.302 0.000 0.470 203 V N 0.866 120.836 119.914 0.094 0.000 2.515 203 V HA -0.361 3.593 4.120 -0.278 0.000 0.250 203 V C 1.635 177.639 176.094 -0.150 0.000 1.058 203 V CA 3.386 65.629 62.300 -0.095 0.000 1.064 203 V CB -0.227 31.588 31.823 -0.012 0.000 0.675 203 V HN 0.420 8.717 8.190 0.180 0.000 0.461 204 K N -0.369 119.992 120.400 -0.065 0.000 2.103 204 K HA -0.092 4.374 4.320 -0.073 -0.190 0.204 204 K C 2.666 179.206 176.600 -0.101 0.000 1.052 204 K CA 2.204 58.456 56.287 -0.059 0.000 0.945 204 K CB -0.367 32.140 32.500 0.011 0.000 0.722 204 K HN -0.228 7.934 8.250 0.004 0.091 0.443 205 M N -0.080 119.437 119.600 -0.138 0.000 2.117 205 M HA -0.396 4.091 4.480 0.011 0.000 0.262 205 M C 1.783 177.773 176.300 -0.517 0.000 1.065 205 M CA 2.343 57.520 55.300 -0.205 0.000 1.114 205 M CB -0.725 31.788 32.600 -0.145 0.000 1.361 205 M HN 0.071 8.230 8.290 -0.084 0.081 0.408 206 M N -0.387 118.753 119.600 -0.766 0.000 2.080 206 M HA -0.544 3.446 4.480 -0.816 0.000 0.260 206 M C 2.216 178.290 176.300 -0.378 0.000 1.068 206 M CA 4.664 59.553 55.300 -0.685 0.000 1.109 206 M CB -0.054 32.176 32.600 -0.617 0.000 1.342 206 M HN 0.136 7.941 8.290 -0.687 0.073 0.405 207 E N -2.978 117.043 120.200 -0.298 0.000 2.204 207 E HA -0.334 3.870 4.350 -0.244 0.000 0.195 207 E C 2.477 178.948 176.600 -0.216 0.000 0.990 207 E CA 2.615 58.875 56.400 -0.232 0.000 0.821 207 E CB -0.331 29.264 29.700 -0.175 0.000 0.750 207 E HN -0.436 7.746 8.360 -0.296 0.000 0.477 208 R N -1.446 118.933 120.500 -0.202 0.000 2.127 208 R HA -0.105 4.125 4.340 -0.183 0.000 0.217 208 R C 2.532 178.677 176.300 -0.259 0.000 1.074 208 R CA 1.623 57.601 56.100 -0.204 0.000 0.991 208 R CB -0.237 29.976 30.300 -0.145 0.000 0.895 208 R HN -0.540 7.449 8.270 -0.211 0.154 0.450 209 V N -0.378 119.389 119.914 -0.246 0.000 2.515 209 V HA -0.302 3.667 4.120 -0.250 0.000 0.250 209 V C 1.543 177.550 176.094 -0.144 0.000 1.058 209 V CA 3.479 65.669 62.300 -0.184 0.000 1.064 209 V CB -0.637 31.172 31.823 -0.023 0.000 0.675 209 V HN -0.362 7.679 8.190 -0.249 0.000 0.461 210 V N -6.949 112.864 119.914 -0.168 0.000 3.041 210 V HA -0.329 3.721 4.120 -0.117 0.000 0.260 210 V C 1.150 177.139 176.094 -0.175 0.000 1.105 210 V CA 2.710 64.914 62.300 -0.159 0.000 1.125 210 V CB -0.663 31.051 31.823 -0.181 0.000 0.730 210 V HN -0.893 7.159 8.190 -0.197 0.020 0.479 211 E N 1.370 121.450 120.200 -0.199 0.000 2.017 211 E HA -0.204 4.009 4.350 -0.228 0.000 0.193 211 E C -0.278 176.246 176.600 -0.127 0.000 0.997 211 E CA 5.001 61.289 56.400 -0.186 0.000 0.804 211 E CB -2.170 27.431 29.700 -0.166 0.000 0.757 211 E HN -0.557 7.538 8.360 -0.209 0.140 0.448 212 P HA -0.090 4.293 4.420 -0.061 0.000 0.223 212 P C 0.994 178.280 177.300 -0.025 0.000 1.151 212 P CA 2.180 65.239 63.100 -0.068 0.000 0.787 212 P CB -0.323 31.331 31.700 -0.076 0.000 0.788 213 M N -1.310 118.271 119.600 -0.032 0.000 2.200 213 M HA -0.088 4.422 4.480 0.050 0.000 0.265 213 M C 2.250 178.582 176.300 0.052 0.000 1.066 213 M CA 3.922 59.232 55.300 0.018 0.000 1.127 213 M CB 0.068 32.668 32.600 -0.000 0.000 1.379 213 M HN -0.714 7.420 8.290 -0.069 0.114 0.420 214 c N -1.198 117.389 118.600 -0.023 0.000 2.440 214 c HA -0.214 4.371 4.570 0.024 0.000 0.278 214 c C 2.691 176.835 174.090 0.090 0.000 1.295 214 c CA 3.692 60.012 56.329 -0.014 0.000 1.738 214 c CB -1.610 40.798 42.510 -0.170 0.000 1.987 214 c HN 0.085 8.267 8.230 -0.080 0.000 0.492 215 I N 0.131 120.717 120.570 0.025 0.000 3.059 215 I HA -0.149 4.054 4.170 0.055 0.000 0.270 215 I C 0.286 176.521 176.117 0.197 0.000 1.238 215 I CA 1.978 63.318 61.300 0.066 0.000 1.478 215 I CB -0.040 37.941 38.000 -0.032 0.000 1.097 215 I HN -0.467 7.730 8.210 -0.021 0.000 0.455 216 T N 1.477 116.138 114.554 0.178 0.000 2.929 216 T HA -0.396 4.051 4.350 0.161 0.000 0.271 216 T C 1.563 176.402 174.700 0.233 0.000 1.085 216 T CA 4.202 66.411 62.100 0.181 0.000 1.125 216 T CB -0.831 68.120 68.868 0.137 0.000 0.874 216 T HN -0.335 7.852 8.240 0.137 0.135 0.494 217 Q N 1.413 121.417 119.800 0.339 0.000 2.084 217 Q HA -0.287 4.150 4.340 0.162 0.000 0.202 217 Q C 1.504 177.657 176.000 0.256 0.000 0.978 217 Q CA 2.895 58.873 55.803 0.292 0.000 0.844 217 Q CB -0.515 28.477 28.738 0.423 0.000 0.898 217 Q HN -0.421 8.064 8.270 0.412 0.032 0.426 218 Y N 0.273 120.750 120.300 0.295 0.000 2.200 218 Y HA -0.374 4.282 4.550 0.176 0.000 0.290 218 Y C 2.713 178.687 175.900 0.124 0.000 1.137 218 Y CA 3.269 61.494 58.100 0.208 0.000 1.163 218 Y CB 0.079 38.664 38.460 0.208 0.000 0.988 218 Y HN -0.614 7.944 8.280 0.610 0.088 0.518 219 E N -1.587 118.820 120.200 0.345 0.000 2.118 219 E HA -0.371 4.177 4.350 0.330 0.000 0.195 219 E C 2.957 179.650 176.600 0.155 0.000 0.992 219 E CA 3.367 59.921 56.400 0.256 0.000 0.804 219 E CB -0.662 29.154 29.700 0.194 0.000 0.741 219 E HN -0.298 8.202 8.360 0.350 0.070 0.458 220 R N -1.809 118.754 120.500 0.104 0.000 2.152 220 R HA -0.191 4.185 4.340 0.060 0.000 0.232 220 R C 1.647 177.954 176.300 0.012 0.000 1.117 220 R CA 2.543 58.673 56.100 0.051 0.000 0.981 220 R CB 0.047 30.363 30.300 0.027 0.000 0.870 220 R HN -0.345 7.989 8.270 0.127 0.012 0.451 221 E N -3.151 117.025 120.200 -0.040 0.000 2.548 221 E HA 0.257 4.580 4.350 -0.045 0.000 0.206 221 E C 0.013 176.554 176.600 -0.098 0.000 1.005 221 E CA -0.498 55.843 56.400 -0.097 0.000 0.951 221 E CB 0.266 29.852 29.700 -0.190 0.000 1.035 221 E HN -0.472 7.715 8.360 -0.049 0.144 0.470 222 S N 2.012 117.729 115.700 0.028 0.000 2.442 222 S HA -0.447 4.075 4.470 0.087 0.000 0.236 222 S C 1.015 175.807 174.600 0.321 0.000 1.007 222 S CA 2.990 61.314 58.200 0.207 0.000 0.965 222 S CB -0.494 62.959 63.200 0.421 0.000 0.773 222 S HN -0.181 7.973 8.310 0.077 0.202 0.504 223 Q N 0.135 120.073 119.800 0.230 0.000 2.226 223 Q HA -0.254 4.271 4.340 0.308 0.000 0.204 223 Q C 2.160 178.215 176.000 0.092 0.000 0.975 223 Q CA 2.411 58.334 55.803 0.200 0.000 0.866 223 Q CB -0.597 28.215 28.738 0.123 0.000 0.915 223 Q HN 0.310 8.643 8.270 0.159 0.032 0.440 224 A N -1.385 121.447 122.820 0.019 0.000 2.015 224 A HA -0.169 4.036 4.320 -0.191 0.000 0.219 224 A C 0.812 178.308 177.584 -0.145 0.000 1.163 224 A CA 2.553 54.520 52.037 -0.116 0.000 0.646 224 A CB -0.730 18.208 19.000 -0.103 0.000 0.806 224 A HN 0.181 8.197 8.150 0.019 0.145 0.448 225 Y N -0.596 119.608 120.300 -0.161 0.000 2.201 225 Y HA -0.299 4.143 4.550 -0.180 0.000 0.292 225 Y C 1.577 177.393 175.900 -0.139 0.000 1.119 225 Y CA 3.004 60.999 58.100 -0.174 0.000 1.127 225 Y CB 0.465 38.826 38.460 -0.165 0.000 1.019 225 Y HN -0.672 7.529 8.280 0.115 0.148 0.514 226 Y N -2.364 117.696 120.300 -0.400 0.000 2.114 226 Y HA -0.455 3.599 4.550 -0.826 0.000 0.284 226 Y C 3.025 178.752 175.900 -0.288 0.000 1.143 226 Y CA 3.920 61.739 58.100 -0.467 0.000 1.135 226 Y CB -0.127 38.236 38.460 -0.161 0.000 0.980 226 Y HN 0.270 8.558 8.280 0.014 0.000 0.499 227 Q N -2.436 117.373 119.800 0.014 0.000 2.364 227 Q HA -0.288 4.062 4.340 0.017 0.000 0.207 227 Q C 2.218 178.186 176.000 -0.053 0.000 0.970 227 Q CA 2.190 57.995 55.803 0.003 0.000 0.888 227 Q CB -0.430 28.345 28.738 0.062 0.000 0.951 227 Q HN -0.023 8.180 8.270 0.066 0.107 0.469 228 R N -0.152 120.246 120.500 -0.169 0.000 2.120 228 R HA -0.292 3.936 4.340 -0.188 0.000 0.234 228 R C 1.672 177.901 176.300 -0.119 0.000 1.123 228 R CA 3.061 59.044 56.100 -0.194 0.000 0.975 228 R CB -0.198 29.950 30.300 -0.254 0.000 0.866 228 R HN -0.713 7.265 8.270 -0.211 0.165 0.446 229 G N -3.965 104.759 108.800 -0.127 0.000 2.426 229 G HA2 0.002 3.925 3.960 -0.061 0.000 0.214 229 G HA3 0.002 3.904 3.960 -0.096 0.000 0.214 229 G C 1.308 176.192 174.900 -0.026 0.000 1.156 229 G CA 0.583 45.636 45.100 -0.077 0.000 0.802 229 G HN -0.559 7.609 8.290 -0.177 0.016 0.534 230 S N 1.010 116.698 115.700 -0.020 0.000 2.383 230 S HA -0.125 4.348 4.470 0.005 0.000 0.227 230 S C 0.080 174.697 174.600 0.029 0.000 1.026 230 S CA 2.322 60.525 58.200 0.005 0.000 0.981 230 S CB 0.434 63.637 63.200 0.004 0.000 0.818 230 S HN -0.536 7.679 8.310 -0.038 0.071 0.472 231 S N -1.222 114.504 115.700 0.044 0.000 2.537 231 S HA 0.226 4.755 4.470 0.099 0.000 0.270 231 S C -1.657 173.026 174.600 0.137 0.000 1.142 231 S CA -0.994 57.260 58.200 0.089 0.000 0.870 231 S CB 2.542 65.781 63.200 0.064 0.000 1.112 231 S HN -0.332 7.995 8.310 0.028 0.000 0.466 232 H N 3.928 123.062 119.070 0.105 0.000 3.191 232 H HA -0.127 4.504 4.556 0.125 0.000 0.261 232 H C -0.212 175.258 175.328 0.237 0.000 1.013 232 H CA 0.653 56.793 56.048 0.154 0.000 1.457 232 H CB -0.183 29.668 29.762 0.150 0.000 1.535 232 H HN 0.148 8.597 8.280 0.282 0.000 0.518 233 H N 6.779 125.839 119.070 -0.017 0.000 3.107 233 H HA -0.111 4.457 4.556 0.020 0.000 0.301 233 H C 0.469 175.940 175.328 0.239 0.000 0.981 233 H CA 0.380 56.462 56.048 0.056 0.000 1.443 233 H CB 0.859 30.627 29.762 0.011 0.000 1.479 233 H HN 0.223 8.525 8.280 0.036 0.000 0.564 234 H N 3.567 122.642 119.070 0.008 0.000 2.495 234 H HA -0.103 4.527 4.556 0.124 0.000 0.287 234 H C 0.276 175.561 175.328 -0.072 0.000 1.033 234 H CA 0.313 56.353 56.048 -0.013 0.000 1.307 234 H CB 0.412 30.098 29.762 -0.127 0.000 1.401 234 H HN 0.167 8.377 8.280 -0.117 0.000 0.555 235 H N -1.579 117.522 119.070 0.051 0.000 2.803 235 H HA -0.001 4.542 4.556 -0.022 0.000 0.330 235 H C 0.394 175.769 175.328 0.078 0.000 1.057 235 H CA 0.174 56.218 56.048 -0.006 0.000 1.458 235 H CB 0.479 30.192 29.762 -0.081 0.000 1.470 235 H HN -0.186 8.074 8.280 0.020 0.032 0.560 236 H N 4.171 123.368 119.070 0.212 0.000 2.757 236 H HA -0.151 4.518 4.556 0.189 0.000 0.370 236 H C -1.244 174.208 175.328 0.206 0.000 1.172 236 H CA 0.321 56.475 56.048 0.178 0.000 1.426 236 H CB 1.012 30.840 29.762 0.110 0.000 1.438 236 H HN 0.139 8.431 8.280 0.019 0.000 0.612 237 H N 0.000 119.262 119.070 0.320 0.000 2.539 237 H HA 0.000 4.722 4.556 0.277 0.000 0.296 237 H CA 0.000 56.182 56.048 0.223 0.000 1.023 237 H CB 0.000 29.832 29.762 0.116 0.000 1.292 237 H HN 0.000 8.532 8.280 0.420 0.000 0.496