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 2rlq_1_A DATA FIRST_RESID 84 DATA SEQUENCE PcGHPGDTPF GTFTLTGGNV FEYGVKAVYT cNEGYQLLGE INYREcDTDG DATA SEQUENCE WTNDIPIcEV VKcLPVTAPE NGKIVSSAME PDREYHFGQA VRFVcNSGYK DATA SEQUENCE IEGDEEMHcS DDGFWSKEKP KcV 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 84 P HA 0.000 4.404 4.420 -0.027 0.000 0.216 84 P C 0.000 177.122 177.300 -0.297 0.000 1.155 84 P CA 0.000 63.019 63.100 -0.134 0.000 0.800 84 P CB 0.000 31.603 31.700 -0.162 0.000 0.726 85 c N -0.904 117.471 118.600 -0.376 0.000 2.507 85 c HA 0.090 4.352 4.570 -0.514 0.000 0.280 85 c C 1.295 175.383 174.090 -0.003 0.000 1.345 85 c CA 1.164 57.237 56.329 -0.427 0.000 1.736 85 c CB 1.073 43.067 42.510 -0.860 0.000 2.060 85 c HN 0.020 8.076 8.230 -0.290 0.000 0.498 86 G N 0.452 109.326 108.800 0.124 0.000 2.134 86 G HA2 -0.263 3.735 3.960 0.063 0.000 0.225 86 G HA3 -0.263 3.766 3.960 0.114 0.000 0.225 86 G C -2.667 172.202 174.900 -0.052 0.000 1.944 86 G CA -0.282 44.879 45.100 0.102 0.000 1.512 86 G HN -0.539 7.844 8.290 0.154 0.000 0.493 87 H N 1.168 120.111 119.070 -0.211 0.000 3.143 87 H HA 0.262 3.858 4.556 -1.599 0.000 0.303 87 H C -2.113 172.890 175.328 -0.541 0.000 1.109 87 H CA -1.732 53.836 56.048 -0.799 0.000 1.494 87 H CB 2.802 32.107 29.762 -0.761 0.000 2.132 87 H HN -0.242 8.172 8.280 0.224 0.000 0.433 88 P HA -0.037 3.720 4.420 -1.105 0.000 0.215 88 P C -1.555 175.472 177.300 -0.456 0.000 1.157 88 P CA 0.466 62.945 63.100 -1.036 0.000 0.859 88 P CB 1.206 32.030 31.700 -1.460 0.000 0.786 89 G N -5.126 103.436 108.800 -0.398 0.000 2.350 89 G HA2 -0.101 3.885 3.960 0.043 0.000 0.304 89 G HA3 -0.101 3.778 3.960 -0.135 0.000 0.304 89 G C -3.094 171.637 174.900 -0.281 0.000 1.421 89 G CA -0.593 44.423 45.100 -0.139 0.000 0.934 89 G HN -0.596 7.214 8.290 -0.800 0.000 0.632 90 D N -2.490 117.894 120.400 -0.027 0.000 2.879 90 D HA 0.328 4.935 4.640 -0.055 0.000 0.236 90 D C -1.926 174.447 176.300 0.121 0.000 1.171 90 D CA -1.506 52.540 54.000 0.076 0.000 0.868 90 D CB 3.355 44.342 40.800 0.312 0.000 1.598 90 D HN -0.160 8.216 8.370 0.010 0.000 0.497 91 T N 0.190 114.863 114.554 0.199 0.000 2.767 91 T HA 0.353 4.755 4.350 0.087 0.000 0.288 91 T C -1.233 173.436 174.700 -0.051 0.000 0.963 91 T CA -3.481 58.700 62.100 0.135 0.000 1.019 91 T CB 1.272 70.318 68.868 0.297 0.000 0.923 91 T HN -0.181 8.228 8.240 0.282 0.000 0.468 92 P HA 0.036 4.288 4.420 -0.280 0.000 0.223 92 P C -0.620 176.323 177.300 -0.595 0.000 1.151 92 P CA 0.772 63.588 63.100 -0.474 0.000 0.787 92 P CB 0.378 31.659 31.700 -0.699 0.000 0.788 93 F N -4.340 115.404 119.950 -0.343 0.000 2.367 93 F HA -0.118 3.614 4.527 -1.325 0.000 0.298 93 F C 0.339 175.698 175.800 -0.734 0.000 1.094 93 F CA 1.793 59.308 58.000 -0.808 0.000 1.409 93 F CB 0.141 38.843 39.000 -0.497 0.000 1.064 93 F HN -0.693 7.207 8.300 -0.577 0.054 0.528 94 G N -4.770 103.946 108.800 -0.140 0.000 3.111 94 G HA2 0.557 4.623 3.960 -0.102 0.000 0.158 94 G HA3 0.557 4.636 3.960 0.034 -0.098 0.158 94 G C -2.085 172.823 174.900 0.013 0.000 1.161 94 G CA -0.305 44.766 45.100 -0.048 0.000 1.025 94 G HN -0.927 7.181 8.290 -0.059 0.147 0.619 95 T N -3.574 111.021 114.554 0.068 0.000 2.812 95 T HA 0.465 4.856 4.350 0.070 0.000 0.294 95 T C -2.212 172.544 174.700 0.094 0.000 1.159 95 T CA -1.771 60.360 62.100 0.051 0.000 1.008 95 T CB 3.049 71.896 68.868 -0.035 0.000 1.289 95 T HN 0.406 8.701 8.240 0.091 0.000 0.514 96 F N -3.298 116.524 119.950 -0.213 0.000 2.613 96 F HA 0.903 5.352 4.527 -0.304 -0.105 0.310 96 F C -2.185 173.455 175.800 -0.266 0.000 1.085 96 F CA -2.154 55.604 58.000 -0.404 0.000 0.945 96 F CB 3.580 41.945 39.000 -1.058 0.000 1.298 96 F HN 0.108 8.281 8.300 -0.212 0.000 0.455 97 T N 1.327 115.715 114.554 -0.277 0.000 2.916 97 T HA 0.304 4.365 4.350 -0.481 0.000 0.292 97 T C -2.032 172.595 174.700 -0.121 0.000 1.064 97 T CA -1.560 60.364 62.100 -0.292 0.000 1.011 97 T CB 2.721 71.499 68.868 -0.149 0.000 1.152 97 T HN 0.946 9.014 8.240 -0.086 0.121 0.510 98 L N 2.401 123.543 121.223 -0.135 0.000 2.319 98 L HA 0.662 5.224 4.340 0.098 -0.164 0.281 98 L C 0.033 176.894 176.870 -0.014 0.000 1.005 98 L CA -1.002 53.826 54.840 -0.020 0.000 0.828 98 L CB 1.946 43.945 42.059 -0.099 0.000 1.227 98 L HN 0.487 8.594 8.230 -0.205 0.000 0.415 99 T N -0.288 114.294 114.554 0.047 0.000 2.797 99 T HA 0.412 4.760 4.350 -0.005 0.000 0.279 99 T C 0.230 174.955 174.700 0.041 0.000 0.991 99 T CA -1.621 60.495 62.100 0.027 0.000 0.979 99 T CB 1.489 70.374 68.868 0.028 0.000 0.943 99 T HN 0.831 9.026 8.240 0.112 0.112 0.444 100 G N 5.807 114.615 108.800 0.014 0.000 2.604 100 G HA2 -0.297 3.669 3.960 0.011 0.000 0.205 100 G HA3 -0.297 3.684 3.960 0.035 0.000 0.205 100 G C -0.528 174.374 174.900 0.003 0.000 1.186 100 G CA 0.383 45.493 45.100 0.017 0.000 0.753 100 G HN 0.383 8.671 8.290 -0.002 0.000 0.526 101 G N -0.641 108.158 108.800 -0.003 0.000 3.215 101 G HA2 0.200 4.149 3.960 -0.019 0.000 0.236 101 G HA3 0.200 4.277 3.960 -0.017 -0.127 0.236 101 G C -0.361 174.504 174.900 -0.058 0.000 1.029 101 G CA -0.009 45.078 45.100 -0.022 0.000 0.909 101 G HN -0.378 7.850 8.290 0.010 0.069 0.543 102 N N -3.468 115.188 118.700 -0.073 0.000 2.753 102 N HA -0.360 4.492 4.740 -0.134 -0.192 0.251 102 N C -1.389 173.982 175.510 -0.232 0.000 1.097 102 N CA 1.257 54.228 53.050 -0.132 0.000 0.786 102 N CB -0.366 38.055 38.487 -0.110 0.000 1.137 102 N HN 0.191 8.545 8.380 -0.044 0.000 0.566 103 V N -8.228 111.533 119.914 -0.256 0.000 3.080 103 V HA 0.198 3.863 4.120 -0.758 0.000 0.311 103 V C -1.940 173.905 176.094 -0.415 0.000 1.389 103 V CA -1.570 60.457 62.300 -0.455 0.000 1.049 103 V CB 0.972 32.663 31.823 -0.220 0.000 1.078 103 V HN -0.734 7.316 8.190 -0.153 0.048 0.468 104 F N -2.704 117.326 119.950 0.133 0.000 2.987 104 F HA 0.294 5.030 4.527 0.347 0.000 0.302 104 F C -0.539 175.217 175.800 -0.073 0.000 1.221 104 F CA -2.184 55.927 58.000 0.185 0.000 1.307 104 F CB -0.589 38.588 39.000 0.295 0.000 1.108 104 F HN 0.066 8.231 8.300 -0.224 0.000 0.521 105 E N -1.741 118.448 120.200 -0.018 0.000 2.359 105 E HA -0.080 4.191 4.350 -0.132 0.000 0.255 105 E C -1.375 175.088 176.600 -0.228 0.000 1.191 105 E CA -1.472 54.865 56.400 -0.105 0.000 0.952 105 E CB 1.415 31.106 29.700 -0.016 0.000 1.152 105 E HN -0.228 8.021 8.360 -0.012 0.103 0.496 106 Y N -0.951 119.284 120.300 -0.107 0.000 2.442 106 Y HA -0.233 4.183 4.550 -0.224 0.000 0.330 106 Y C 1.286 177.126 175.900 -0.100 0.000 1.129 106 Y CA 1.759 59.776 58.100 -0.138 0.000 1.365 106 Y CB -0.119 38.282 38.460 -0.097 0.000 1.233 106 Y HN 0.058 8.381 8.280 0.073 0.000 0.529 107 G N 4.700 113.531 108.800 0.052 0.000 2.194 107 G HA2 -0.366 3.674 3.960 0.058 0.000 0.236 107 G HA3 -0.366 3.629 3.960 0.057 0.000 0.236 107 G C -1.248 173.676 174.900 0.040 0.000 0.987 107 G CA -0.524 44.604 45.100 0.048 0.000 0.635 107 G HN 0.550 8.736 8.290 0.007 0.108 0.520 108 V N 1.510 121.426 119.914 0.003 0.000 2.732 108 V HA -0.073 4.207 4.120 0.089 -0.106 0.297 108 V C -1.679 174.561 176.094 0.243 0.000 1.060 108 V CA -0.236 62.119 62.300 0.091 0.000 1.038 108 V CB 1.606 33.485 31.823 0.094 0.000 1.003 108 V HN -0.875 7.198 8.190 -0.084 0.066 0.481 109 K N 7.358 127.937 120.400 0.299 0.000 2.339 109 K HA 0.670 5.522 4.320 0.581 -0.184 0.264 109 K C -1.365 175.485 176.600 0.418 0.000 0.986 109 K CA -1.814 54.731 56.287 0.431 0.000 0.866 109 K CB 1.553 34.239 32.500 0.309 0.000 1.103 109 K HN 0.806 9.179 8.250 0.204 0.000 0.441 110 A N 6.660 129.774 122.820 0.490 0.000 2.527 110 A HA 0.606 5.260 4.320 0.262 -0.177 0.313 110 A C -0.919 176.821 177.584 0.260 0.000 1.410 110 A CA -1.551 50.631 52.037 0.243 0.000 1.060 110 A CB 0.250 19.132 19.000 -0.197 0.000 1.137 110 A HN 1.192 9.649 8.150 0.683 0.103 0.542 111 V N 1.054 121.103 119.914 0.226 0.000 2.385 111 V HA 0.432 4.926 4.120 0.418 -0.123 0.269 111 V C -1.060 175.145 176.094 0.185 0.000 1.043 111 V CA -1.821 60.636 62.300 0.263 0.000 0.906 111 V CB 0.247 32.171 31.823 0.169 0.000 0.995 111 V HN 0.542 8.835 8.190 0.171 0.000 0.467 112 Y N 8.968 129.362 120.300 0.156 0.000 2.309 112 Y HA 0.154 4.933 4.550 0.211 -0.102 0.327 112 Y C 0.179 176.136 175.900 0.096 0.000 1.172 112 Y CA 0.204 58.388 58.100 0.139 0.000 1.280 112 Y CB 0.982 39.489 38.460 0.078 0.000 1.234 112 Y HN 1.104 9.639 8.280 0.608 0.110 0.512 113 T N 3.127 117.803 114.554 0.203 0.000 2.991 113 T HA 0.292 4.719 4.350 0.128 0.000 0.303 113 T C -1.514 173.251 174.700 0.107 0.000 1.015 113 T CA -0.945 61.228 62.100 0.122 0.000 1.007 113 T CB 1.046 69.950 68.868 0.061 0.000 1.034 113 T HN 0.698 8.945 8.240 0.196 0.111 0.446 114 c N 6.310 124.969 118.600 0.098 0.000 2.649 114 c HA -0.071 4.555 4.570 0.093 0.000 0.377 114 c C -0.305 173.826 174.090 0.068 0.000 1.321 114 c CA -0.250 56.136 56.329 0.096 0.000 2.368 114 c CB 0.456 43.040 42.510 0.124 0.000 2.597 114 c HN 0.556 8.841 8.230 0.093 0.000 0.678 115 N N 0.882 119.631 118.700 0.082 0.000 2.538 115 N HA 0.182 4.937 4.740 0.024 0.000 0.292 115 N C -0.913 174.620 175.510 0.038 0.000 1.262 115 N CA -1.406 51.681 53.050 0.061 0.000 0.976 115 N CB 1.370 39.892 38.487 0.058 0.000 1.161 115 N HN 0.037 8.474 8.380 0.095 0.000 0.598 116 E N -0.434 119.734 120.200 -0.055 0.000 1.939 116 E HA -0.424 3.919 4.350 -0.268 -0.154 0.259 116 E C 0.489 176.679 176.600 -0.682 0.000 1.259 116 E CA 1.480 57.717 56.400 -0.272 0.000 0.971 116 E CB -1.141 28.459 29.700 -0.167 0.000 1.055 116 E HN 0.222 8.571 8.360 -0.018 0.000 0.420 117 G N 4.459 112.779 108.800 -0.799 0.000 2.370 117 G HA2 -0.227 2.758 3.960 -1.625 0.000 0.174 117 G HA3 -0.227 3.016 3.960 -1.195 0.000 0.174 117 G C -1.870 172.618 174.900 -0.686 0.000 1.002 117 G CA -0.045 44.364 45.100 -1.151 0.000 0.730 117 G HN 0.840 9.176 8.290 -0.460 -0.322 0.497 118 Y N -0.979 119.194 120.300 -0.211 0.000 2.576 118 Y HA 0.464 5.137 4.550 -0.081 -0.171 0.346 118 Y C -2.358 173.495 175.900 -0.078 0.000 1.018 118 Y CA -1.018 57.027 58.100 -0.092 0.000 1.050 118 Y CB 4.703 43.157 38.460 -0.011 0.000 1.280 118 Y HN -0.163 8.194 8.280 -0.053 -0.108 0.474 119 Q N -2.869 116.986 119.800 0.091 0.000 2.456 119 Q HA 0.372 4.737 4.340 0.041 0.000 0.284 119 Q C -2.064 173.955 176.000 0.032 0.000 1.061 119 Q CA -1.704 54.121 55.803 0.037 0.000 0.799 119 Q CB 3.491 32.227 28.738 -0.002 0.000 1.445 119 Q HN 0.908 9.246 8.270 0.113 0.000 0.411 120 L N 1.419 122.656 121.223 0.023 0.000 2.395 120 L HA 0.167 4.608 4.340 0.004 -0.099 0.269 120 L C -1.418 175.445 176.870 -0.013 0.000 1.133 120 L CA -0.150 54.696 54.840 0.010 0.000 0.812 120 L CB 1.307 43.383 42.059 0.028 0.000 1.125 120 L HN 0.246 8.491 8.230 0.025 0.000 0.452 121 L N 5.547 126.748 121.223 -0.036 0.000 2.349 121 L HA 0.296 4.619 4.340 -0.029 0.000 0.278 121 L C -1.464 175.382 176.870 -0.040 0.000 0.996 121 L CA -1.186 53.629 54.840 -0.042 0.000 0.825 121 L CB 1.469 43.488 42.059 -0.067 0.000 1.243 121 L HN 0.899 8.991 8.230 -0.049 0.109 0.412 122 G N 2.979 111.764 108.800 -0.024 0.000 2.603 122 G HA2 -0.280 3.671 3.960 -0.015 0.000 0.686 122 G HA3 -0.280 3.662 3.960 -0.030 0.000 0.686 122 G C -0.616 174.285 174.900 0.001 0.000 1.286 122 G CA -0.509 44.580 45.100 -0.018 0.000 0.871 122 G HN -0.332 7.947 8.290 -0.019 0.000 0.568 123 E N -0.339 119.868 120.200 0.011 0.000 2.140 123 E HA -0.088 4.284 4.350 0.036 0.000 0.191 123 E C 0.347 176.987 176.600 0.067 0.000 0.973 123 E CA 0.462 56.884 56.400 0.037 0.000 0.829 123 E CB 0.346 30.070 29.700 0.039 0.000 0.781 123 E HN -0.014 8.348 8.360 0.003 0.000 0.466 124 I N 1.906 122.502 120.570 0.042 0.000 2.587 124 I HA -0.154 4.095 4.170 0.132 0.000 0.284 124 I C -0.497 175.656 176.117 0.061 0.000 1.134 124 I CA 0.450 61.779 61.300 0.047 0.000 1.410 124 I CB -0.676 37.289 38.000 -0.059 0.000 1.392 124 I HN -0.434 7.782 8.210 0.011 0.000 0.545 125 N N 2.849 121.665 118.700 0.194 0.000 2.143 125 N HA -0.020 4.782 4.740 0.103 0.000 0.222 125 N C -2.254 173.456 175.510 0.334 0.000 1.264 125 N CA -0.130 53.042 53.050 0.203 0.000 0.897 125 N CB 2.174 40.783 38.487 0.204 0.000 1.092 125 N HN 0.254 8.857 8.380 0.371 0.000 0.516 126 Y N -3.465 116.910 120.300 0.126 0.000 2.609 126 Y HA 0.965 5.891 4.550 0.323 -0.182 0.342 126 Y C -2.216 173.785 175.900 0.168 0.000 1.058 126 Y CA -2.193 56.028 58.100 0.202 0.000 1.055 126 Y CB 2.274 40.831 38.460 0.161 0.000 1.292 126 Y HN -0.779 7.632 8.280 0.218 0.000 0.476 127 R N -0.863 119.725 120.500 0.147 0.000 2.621 127 R HA 0.329 4.576 4.340 -0.155 0.000 0.292 127 R C -2.180 174.408 176.300 0.480 0.000 0.969 127 R CA -1.415 54.744 56.100 0.099 0.000 0.887 127 R CB 4.117 34.445 30.300 0.048 0.000 1.180 127 R HN 0.617 8.980 8.270 0.362 0.124 0.450 128 E N 3.807 124.255 120.200 0.413 0.000 2.187 128 E HA 0.567 5.399 4.350 0.539 -0.159 0.268 128 E C -1.906 174.847 176.600 0.254 0.000 0.896 128 E CA -1.952 54.710 56.400 0.436 0.000 0.766 128 E CB 3.747 33.677 29.700 0.384 0.000 1.142 128 E HN 0.165 8.648 8.360 0.206 0.000 0.408 129 c N 7.924 126.480 118.600 -0.072 0.000 2.349 129 c HA 0.280 4.740 4.570 -0.441 -0.154 0.348 129 c C -0.937 173.080 174.090 -0.121 0.000 1.223 129 c CA -0.760 55.285 56.329 -0.473 0.000 1.746 129 c CB -1.412 40.404 42.510 -1.156 0.000 2.360 129 c HN 0.893 9.012 8.230 -0.007 0.107 0.533 130 D N 7.913 128.302 120.400 -0.018 0.000 2.564 130 D HA 0.234 4.928 4.640 0.090 0.000 0.273 130 D C 0.927 177.343 176.300 0.192 0.000 1.192 130 D CA -0.261 53.787 54.000 0.080 0.000 1.080 130 D CB 2.702 43.536 40.800 0.058 0.000 1.160 130 D HN 0.514 8.766 8.370 -0.045 0.090 0.607 131 T N -1.520 113.094 114.554 0.099 0.000 3.035 131 T HA -0.154 4.142 4.350 -0.090 0.000 0.268 131 T C 0.106 174.883 174.700 0.128 0.000 1.109 131 T CA 2.226 64.337 62.100 0.018 0.000 1.119 131 T CB -0.029 68.752 68.868 -0.144 0.000 0.900 131 T HN 0.256 8.519 8.240 0.039 0.000 0.503 132 D N -1.968 118.488 120.400 0.094 0.000 2.349 132 D HA -0.032 4.646 4.640 0.064 0.000 0.215 132 D C 0.338 176.680 176.300 0.070 0.000 1.016 132 D CA 0.090 54.132 54.000 0.071 0.000 0.870 132 D CB 0.774 41.601 40.800 0.045 0.000 0.917 132 D HN -0.569 7.927 8.370 0.076 -0.079 0.524 133 G N -1.464 107.369 108.800 0.055 0.000 2.396 133 G HA2 -0.280 3.541 3.960 -0.232 0.000 0.254 133 G HA3 -0.280 3.673 3.960 -0.013 0.000 0.254 133 G C -1.800 173.036 174.900 -0.107 0.000 1.248 133 G CA -0.665 44.387 45.100 -0.081 0.000 1.033 133 G HN -0.412 7.743 8.290 0.110 0.201 0.502 134 W N 1.321 122.625 121.300 0.007 0.000 2.397 134 W HA 0.038 4.887 4.660 0.023 -0.176 0.327 134 W C 1.813 178.328 176.519 -0.006 0.000 1.421 134 W CA 0.341 57.689 57.345 0.004 0.000 1.288 134 W CB -0.227 29.226 29.460 -0.012 0.000 1.312 134 W HN 0.183 8.351 8.180 -0.019 0.000 0.559 135 T N 4.808 119.488 114.554 0.210 0.000 2.564 135 T HA -0.273 4.124 4.350 0.079 0.000 0.259 135 T C 0.658 175.387 174.700 0.050 0.000 1.087 135 T CA 1.857 64.016 62.100 0.098 0.000 1.184 135 T CB -0.042 68.865 68.868 0.065 0.000 0.864 135 T HN 0.698 8.963 8.240 0.238 0.117 0.403 136 N N 2.000 120.695 118.700 -0.009 0.000 2.364 136 N HA 0.072 4.768 4.740 -0.073 0.000 0.264 136 N C -1.436 174.031 175.510 -0.072 0.000 1.263 136 N CA -0.324 52.673 53.050 -0.088 0.000 0.959 136 N CB 1.031 39.382 38.487 -0.226 0.000 1.204 136 N HN -0.155 8.219 8.380 -0.011 0.000 0.550 137 D N -1.051 119.273 120.400 -0.127 0.000 2.494 137 D HA 0.203 4.765 4.640 -0.130 0.000 0.259 137 D C -0.857 175.279 176.300 -0.273 0.000 1.109 137 D CA -0.659 53.247 54.000 -0.157 0.000 1.040 137 D CB 2.977 43.701 40.800 -0.127 0.000 1.175 137 D HN -0.015 8.271 8.370 -0.139 0.000 0.584 138 I N 0.387 120.758 120.570 -0.331 0.000 2.662 138 I HA -0.085 3.530 4.170 -0.926 0.000 0.285 138 I C -1.008 174.828 176.117 -0.469 0.000 1.161 138 I CA -1.001 59.960 61.300 -0.565 0.000 1.415 138 I CB -0.618 37.132 38.000 -0.416 0.000 1.385 138 I HN 0.113 8.174 8.210 -0.250 0.000 0.552 139 P HA 0.032 4.310 4.420 -0.238 0.000 0.273 139 P C -1.376 175.771 177.300 -0.255 0.000 1.250 139 P CA -0.835 62.071 63.100 -0.323 0.000 0.793 139 P CB 0.888 32.432 31.700 -0.260 0.000 1.011 140 I N -0.821 119.645 120.570 -0.173 0.000 2.342 140 I HA 0.043 4.096 4.170 -0.195 0.000 0.291 140 I C -1.385 174.643 176.117 -0.149 0.000 1.010 140 I CA -0.261 60.938 61.300 -0.168 0.000 1.308 140 I CB 0.698 38.614 38.000 -0.139 0.000 1.400 140 I HN -0.020 8.104 8.210 -0.143 0.000 0.488 141 c N 9.245 127.725 118.600 -0.200 0.000 2.322 141 c HA 0.490 5.131 4.570 -0.071 -0.113 0.324 141 c C -1.070 172.854 174.090 -0.277 0.000 1.249 141 c CA -1.652 54.591 56.329 -0.143 0.000 1.453 141 c CB 0.271 42.766 42.510 -0.025 0.000 2.145 141 c HN 0.700 8.761 8.230 -0.281 0.000 0.466 142 E N 6.780 126.895 120.200 -0.142 0.000 2.212 142 E HA 0.382 4.554 4.350 -0.297 0.000 0.270 142 E C -1.378 175.210 176.600 -0.020 0.000 0.956 142 E CA -1.912 54.397 56.400 -0.151 0.000 0.825 142 E CB 3.665 33.292 29.700 -0.121 0.000 1.167 142 E HN 0.576 8.893 8.360 -0.071 0.000 0.400 143 V N 3.502 123.369 119.914 -0.078 0.000 2.655 143 V HA -0.145 3.705 4.120 -0.451 0.000 0.300 143 V C -0.452 175.507 176.094 -0.225 0.000 1.044 143 V CA 0.041 62.165 62.300 -0.293 0.000 1.095 143 V CB 0.691 32.211 31.823 -0.505 0.000 0.952 143 V HN 0.341 8.451 8.190 -0.133 0.000 0.485 144 V N 9.362 129.126 119.914 -0.250 0.000 2.540 144 V HA -0.183 3.889 4.120 -0.079 0.000 0.297 144 V C -1.225 174.847 176.094 -0.037 0.000 1.024 144 V CA 1.536 63.769 62.300 -0.112 0.000 1.105 144 V CB 0.230 31.991 31.823 -0.102 0.000 0.938 144 V HN 0.441 8.265 8.190 -0.423 0.113 0.482 145 K N 6.213 126.604 120.400 -0.015 0.000 2.292 145 K HA 0.665 5.231 4.320 0.088 -0.194 0.257 145 K C -0.947 175.598 176.600 -0.091 0.000 0.940 145 K CA -1.719 54.583 56.287 0.026 0.000 0.811 145 K CB 2.711 35.261 32.500 0.083 0.000 1.120 145 K HN -0.237 7.996 8.250 -0.029 0.000 0.428 146 c N 3.275 121.738 118.600 -0.229 0.000 2.365 146 c HA 0.104 4.420 4.570 -0.425 0.000 0.351 146 c C -0.853 173.115 174.090 -0.203 0.000 1.240 146 c CA -0.043 55.942 56.329 -0.572 0.000 2.062 146 c CB 0.694 42.197 42.510 -1.679 0.000 2.387 146 c HN 0.624 8.766 8.230 -0.147 0.000 0.537 147 L N 2.136 123.325 121.223 -0.057 0.000 2.525 147 L HA 0.003 4.446 4.340 0.172 0.000 0.278 147 L C -1.212 175.929 176.870 0.451 0.000 1.218 147 L CA -1.725 53.241 54.840 0.210 0.000 0.878 147 L CB -0.509 41.666 42.059 0.192 0.000 1.127 147 L HN 0.730 8.872 8.230 -0.147 0.000 0.492 148 P HA -0.096 4.628 4.420 0.506 0.000 0.259 148 P C -1.722 175.706 177.300 0.214 0.000 1.211 148 P CA -0.048 63.280 63.100 0.379 0.000 0.810 148 P CB -0.476 31.409 31.700 0.309 0.000 0.815 149 V N 5.199 125.149 119.914 0.060 0.000 2.740 149 V HA -0.050 4.094 4.120 0.039 0.000 0.303 149 V C 0.442 176.539 176.094 0.005 0.000 1.054 149 V CA -0.658 61.617 62.300 -0.043 0.000 1.106 149 V CB 1.734 33.369 31.823 -0.313 0.000 0.957 149 V HN -0.002 8.140 8.190 -0.079 0.000 0.486 150 T N 4.075 118.639 114.554 0.017 0.000 2.623 150 T HA -0.064 4.311 4.350 0.041 0.000 0.254 150 T C -1.104 173.613 174.700 0.029 0.000 1.075 150 T CA 0.571 62.686 62.100 0.024 0.000 1.177 150 T CB 0.863 69.737 68.868 0.010 0.000 0.869 150 T HN -0.185 8.059 8.240 0.007 0.000 0.403 151 A N -1.152 121.673 122.820 0.007 0.000 2.517 151 A HA 0.217 4.622 4.320 0.142 0.000 0.296 151 A C -3.087 174.430 177.584 -0.111 0.000 0.983 151 A CA -0.962 51.086 52.037 0.018 0.000 0.634 151 A CB 0.029 19.041 19.000 0.019 0.000 1.341 151 A HN -0.570 7.561 8.150 -0.031 0.000 0.438 152 P HA 0.188 4.453 4.420 -0.258 0.000 0.275 152 P C 0.763 177.961 177.300 -0.171 0.000 1.266 152 P CA -0.683 62.270 63.100 -0.243 0.000 0.793 152 P CB 0.774 32.284 31.700 -0.316 0.000 1.074 153 E N 0.423 120.515 120.200 -0.180 0.000 2.051 153 E HA -0.313 3.956 4.350 -0.135 0.000 0.192 153 E C -0.178 176.286 176.600 -0.227 0.000 0.991 153 E CA 2.658 58.955 56.400 -0.172 0.000 0.799 153 E CB -0.484 29.119 29.700 -0.163 0.000 0.748 153 E HN 0.547 8.794 8.360 -0.190 0.000 0.449 154 N N -0.459 118.043 118.700 -0.329 0.000 2.401 154 N HA 0.200 4.701 4.740 -0.397 0.000 0.264 154 N C -1.727 173.597 175.510 -0.310 0.000 1.238 154 N CA -0.294 52.451 53.050 -0.509 0.000 0.889 154 N CB 0.898 38.609 38.487 -1.292 0.000 1.196 154 N HN 0.041 8.239 8.380 -0.303 0.000 0.511 155 G N -1.151 107.548 108.800 -0.168 0.000 2.866 155 G HA2 0.653 4.614 3.960 -0.032 0.000 0.289 155 G HA3 0.653 4.605 3.960 -0.054 -0.025 0.289 155 G C -2.718 172.174 174.900 -0.014 0.000 1.396 155 G CA -0.238 44.824 45.100 -0.064 0.000 0.848 155 G HN -0.679 7.433 8.290 -0.167 0.078 0.515 156 K N -3.013 117.415 120.400 0.047 0.000 2.499 156 K HA 0.449 4.805 4.320 0.060 0.000 0.277 156 K C -1.490 175.179 176.600 0.115 0.000 1.025 156 K CA -2.304 54.021 56.287 0.064 0.000 0.900 156 K CB 3.105 35.621 32.500 0.026 0.000 1.494 156 K HN 0.809 8.990 8.250 0.064 0.107 0.442 157 I N -0.407 120.190 120.570 0.045 0.000 2.428 157 I HA 0.026 4.167 4.170 -0.215 -0.100 0.289 157 I C 0.915 176.958 176.117 -0.124 0.000 1.019 157 I CA 0.499 61.732 61.300 -0.112 0.000 1.351 157 I CB 0.553 38.460 38.000 -0.155 0.000 1.412 157 I HN 0.346 8.576 8.210 0.033 0.000 0.513 158 V N 7.366 127.156 119.914 -0.206 0.000 2.599 158 V HA -0.188 3.881 4.120 -0.085 0.000 0.245 158 V C 1.352 177.367 176.094 -0.132 0.000 1.046 158 V CA 2.890 65.106 62.300 -0.140 0.000 1.065 158 V CB 0.480 32.218 31.823 -0.143 0.000 0.703 158 V HN 1.098 8.958 8.190 -0.358 0.115 0.464 159 S N 1.302 116.889 115.700 -0.187 0.000 2.994 159 S HA 0.055 4.479 4.470 -0.075 0.000 0.247 159 S C -0.343 174.259 174.600 0.002 0.000 1.323 159 S CA 0.210 58.353 58.200 -0.095 0.000 1.246 159 S CB -1.582 61.545 63.200 -0.121 0.000 0.994 159 S HN -0.481 7.640 8.310 -0.315 0.000 0.484 160 S N 3.099 118.786 115.700 -0.022 0.000 2.414 160 S HA -0.029 4.482 4.470 0.069 0.000 0.227 160 S C -0.396 174.189 174.600 -0.024 0.000 1.022 160 S CA 2.384 60.589 58.200 0.008 0.000 0.958 160 S CB 0.593 63.788 63.200 -0.008 0.000 0.797 160 S HN -0.439 7.736 8.310 -0.051 0.103 0.493 161 A N -1.169 121.627 122.820 -0.039 0.000 2.384 161 A HA 0.389 4.667 4.320 -0.069 0.000 0.312 161 A C -1.739 175.810 177.584 -0.059 0.000 1.113 161 A CA -0.815 51.190 52.037 -0.054 0.000 0.779 161 A CB 2.389 21.366 19.000 -0.039 0.000 1.307 161 A HN -0.422 7.686 8.150 -0.036 0.021 0.436 162 M N -4.543 115.016 119.600 -0.069 0.000 1.503 162 M HA 0.048 4.502 4.480 -0.043 0.000 0.289 162 M C -1.425 174.837 176.300 -0.063 0.000 0.848 162 M CA 0.699 55.962 55.300 -0.062 0.000 1.036 162 M CB 0.349 32.905 32.600 -0.073 0.000 2.095 162 M HN 0.145 8.393 8.290 -0.070 0.000 0.839 163 E N 0.384 120.533 120.200 -0.086 0.000 2.433 163 E HA 0.423 4.743 4.350 -0.049 0.000 0.278 163 E C -2.215 174.340 176.600 -0.075 0.000 0.976 163 E CA -2.922 53.433 56.400 -0.075 0.000 0.793 163 E CB 2.436 32.077 29.700 -0.099 0.000 1.311 163 E HN -0.502 7.794 8.360 -0.107 0.000 0.460 164 P HA 0.041 4.433 4.420 -0.047 0.000 0.245 164 P C -1.046 176.222 177.300 -0.054 0.000 1.206 164 P CA 1.092 64.164 63.100 -0.046 0.000 0.781 164 P CB 0.582 32.265 31.700 -0.028 0.000 0.994 165 D N -1.475 118.883 120.400 -0.069 0.000 2.369 165 D HA -0.073 4.536 4.640 -0.052 0.000 0.231 165 D C -0.811 175.410 176.300 -0.132 0.000 0.967 165 D CA 0.300 54.255 54.000 -0.074 0.000 0.905 165 D CB 0.215 40.984 40.800 -0.053 0.000 1.044 165 D HN -0.460 7.784 8.370 -0.071 0.083 0.487 166 R N -3.429 116.953 120.500 -0.196 0.000 2.788 166 R HA -0.394 3.872 4.340 -0.374 -0.150 0.258 166 R C -0.645 175.394 176.300 -0.434 0.000 0.895 166 R CA 0.562 56.460 56.100 -0.336 0.000 0.702 166 R CB -3.316 26.789 30.300 -0.325 0.000 1.661 166 R HN 0.013 8.185 8.270 -0.163 0.000 0.520 167 E N 0.090 120.018 120.200 -0.454 0.000 2.242 167 E HA 0.124 4.323 4.350 -0.253 0.000 0.275 167 E C -0.975 175.320 176.600 -0.509 0.000 1.002 167 E CA -1.474 54.697 56.400 -0.381 0.000 0.841 167 E CB 2.102 31.670 29.700 -0.220 0.000 1.109 167 E HN -0.285 7.790 8.360 -0.475 0.000 0.394 168 Y N 2.631 122.898 120.300 -0.055 0.000 2.627 168 Y HA 0.067 4.606 4.550 -0.018 0.000 0.347 168 Y C -0.551 175.365 175.900 0.026 0.000 1.099 168 Y CA 0.009 58.124 58.100 0.025 0.000 1.408 168 Y CB -1.294 37.326 38.460 0.268 0.000 1.247 168 Y HN 0.679 9.008 8.280 0.083 0.000 0.506 169 H N 3.461 122.594 119.070 0.104 0.000 2.546 169 H HA 0.464 5.213 4.556 0.015 -0.185 0.365 169 H C 0.625 175.998 175.328 0.076 0.000 1.220 169 H CA -2.170 53.908 56.048 0.050 0.000 1.386 169 H CB 2.001 31.780 29.762 0.029 0.000 1.510 169 H HN -0.183 8.062 8.280 -0.058 0.000 0.591 170 F N 0.902 120.873 119.950 0.036 0.000 2.623 170 F HA -0.558 4.135 4.527 -0.004 -0.168 0.383 170 F C 0.880 176.723 175.800 0.072 0.000 1.077 170 F CA 2.250 60.248 58.000 -0.004 0.000 1.268 170 F CB 0.218 39.154 39.000 -0.107 0.000 1.053 170 F HN -0.424 8.014 8.300 0.230 0.000 0.571 171 G N 7.472 115.898 108.800 -0.623 0.000 2.254 171 G HA2 -0.364 3.227 3.960 -0.615 0.000 0.225 171 G HA3 -0.364 3.431 3.960 -0.275 0.000 0.225 171 G C -1.065 173.847 174.900 0.020 0.000 1.003 171 G CA -0.254 44.606 45.100 -0.399 0.000 0.622 171 G HN 0.603 8.464 8.290 -0.715 0.000 0.507 172 Q N 1.996 121.848 119.800 0.086 0.000 2.313 172 Q HA -0.017 4.379 4.340 0.094 0.000 0.266 172 Q C -1.395 174.659 176.000 0.089 0.000 0.989 172 Q CA -0.140 55.746 55.803 0.140 0.000 0.890 172 Q CB 0.721 29.599 28.738 0.233 0.000 1.200 172 Q HN -0.509 7.717 8.270 0.073 0.088 0.396 173 A N 4.678 127.425 122.820 -0.121 0.000 2.258 173 A HA 0.504 4.649 4.320 -0.613 -0.193 0.316 173 A C -1.445 175.945 177.584 -0.323 0.000 1.279 173 A CA -1.358 50.399 52.037 -0.467 0.000 0.876 173 A CB 1.310 19.883 19.000 -0.711 0.000 1.170 173 A HN 0.275 8.388 8.150 -0.061 0.000 0.520 174 V N 6.873 126.526 119.914 -0.435 0.000 2.353 174 V HA -0.000 3.824 4.120 -0.493 0.000 0.264 174 V C -1.250 174.361 176.094 -0.805 0.000 1.049 174 V CA -0.104 61.792 62.300 -0.674 0.000 0.896 174 V CB 0.105 31.273 31.823 -1.091 0.000 1.025 174 V HN 1.120 8.953 8.190 -0.419 0.105 0.475 175 R N 7.329 127.439 120.500 -0.651 0.000 2.536 175 R HA 0.912 5.219 4.340 -0.411 -0.214 0.279 175 R C -1.065 174.829 176.300 -0.676 0.000 1.001 175 R CA -1.573 54.224 56.100 -0.504 0.000 1.027 175 R CB 3.487 33.642 30.300 -0.243 0.000 1.096 175 R HN 0.900 8.870 8.270 -0.500 0.000 0.502 176 F N 1.843 121.708 119.950 -0.141 0.000 2.593 176 F HA 0.825 5.401 4.527 -0.123 -0.122 0.320 176 F C -0.652 175.098 175.800 -0.083 0.000 1.060 176 F CA -1.438 56.488 58.000 -0.124 0.000 0.940 176 F CB 3.753 42.665 39.000 -0.147 0.000 1.268 176 F HN 0.391 8.704 8.300 0.022 0.000 0.475 177 V N -1.122 118.873 119.914 0.135 0.000 2.888 177 V HA 0.346 4.506 4.120 0.067 0.000 0.309 177 V C -1.985 174.149 176.094 0.065 0.000 1.114 177 V CA -2.341 60.002 62.300 0.071 0.000 0.940 177 V CB 4.584 36.426 31.823 0.033 0.000 1.021 177 V HN 0.887 9.173 8.190 0.161 0.000 0.426 178 c N 6.801 125.438 118.600 0.061 0.000 2.466 178 c HA 0.250 4.944 4.570 0.038 -0.101 0.379 178 c C -0.158 173.999 174.090 0.111 0.000 1.251 178 c CA -0.595 55.780 56.329 0.076 0.000 2.263 178 c CB -0.319 42.254 42.510 0.105 0.000 2.511 178 c HN 0.396 8.661 8.230 0.059 0.000 0.573 179 N N 2.439 121.236 118.700 0.161 0.000 2.327 179 N HA 0.039 4.845 4.740 0.111 0.000 0.257 179 N C -0.311 175.334 175.510 0.226 0.000 1.281 179 N CA -0.324 52.840 53.050 0.190 0.000 0.942 179 N CB 0.902 39.504 38.487 0.191 0.000 1.199 179 N HN 0.564 9.019 8.380 0.125 0.000 0.532 180 S N -0.879 114.899 115.700 0.131 0.000 2.670 180 S HA -0.194 4.284 4.470 0.012 0.000 0.308 180 S C 1.085 175.618 174.600 -0.113 0.000 1.232 180 S CA 1.968 60.182 58.200 0.025 0.000 1.126 180 S CB -0.762 62.445 63.200 0.012 0.000 0.897 180 S HN 0.238 8.620 8.310 0.121 0.000 0.508 181 G N 3.609 112.311 108.800 -0.163 0.000 2.176 181 G HA2 -0.313 3.519 3.960 -0.213 0.000 0.232 181 G HA3 -0.313 3.371 3.960 -0.460 0.000 0.232 181 G C -1.366 173.244 174.900 -0.483 0.000 0.986 181 G CA -0.199 44.697 45.100 -0.340 0.000 0.643 181 G HN 0.370 8.616 8.290 -0.073 0.000 0.522 182 Y N 1.285 121.578 120.300 -0.012 0.000 2.446 182 Y HA 0.095 4.636 4.550 -0.016 0.000 0.338 182 Y C -1.711 174.180 175.900 -0.015 0.000 1.055 182 Y CA -1.113 56.978 58.100 -0.015 0.000 1.101 182 Y CB 2.271 40.720 38.460 -0.019 0.000 1.221 182 Y HN -0.127 8.137 8.280 0.040 0.040 0.460 183 K N -0.331 120.160 120.400 0.152 0.000 2.318 183 K HA 0.217 4.576 4.320 0.065 0.000 0.249 183 K C -1.627 175.007 176.600 0.057 0.000 0.942 183 K CA -1.765 54.566 56.287 0.074 0.000 0.808 183 K CB 2.871 35.392 32.500 0.036 0.000 1.189 183 K HN 0.056 8.309 8.250 0.195 0.114 0.428 184 I N 3.026 123.614 120.570 0.029 0.000 2.529 184 I HA 0.146 4.513 4.170 -0.013 -0.205 0.284 184 I C 0.072 176.182 176.117 -0.011 0.000 1.082 184 I CA 0.396 61.696 61.300 -0.001 0.000 1.406 184 I CB 0.771 38.769 38.000 -0.004 0.000 1.405 184 I HN 0.454 8.682 8.210 0.030 0.000 0.548 185 E N 8.176 128.357 120.200 -0.032 0.000 2.060 185 E HA 0.014 4.355 4.350 -0.015 0.000 0.189 185 E C -0.070 176.510 176.600 -0.033 0.000 0.974 185 E CA 1.564 57.946 56.400 -0.030 0.000 0.808 185 E CB 1.211 30.886 29.700 -0.042 0.000 0.768 185 E HN 0.924 9.143 8.360 -0.053 0.109 0.453 186 G N -0.063 108.704 108.800 -0.054 0.000 2.975 186 G HA2 0.098 4.039 3.960 -0.031 0.000 0.159 186 G HA3 0.098 4.019 3.960 -0.065 0.000 0.159 186 G C -1.388 173.495 174.900 -0.028 0.000 1.525 186 G CA -0.861 44.211 45.100 -0.046 0.000 1.075 186 G HN -0.516 7.728 8.290 -0.078 0.000 0.574 187 D N -1.399 118.988 120.400 -0.023 0.000 2.326 187 D HA 0.124 4.767 4.640 0.005 0.000 0.251 187 D C -0.506 175.805 176.300 0.020 0.000 1.023 187 D CA -0.956 53.046 54.000 0.002 0.000 0.966 187 D CB 2.782 43.591 40.800 0.014 0.000 1.156 187 D HN 0.027 8.375 8.370 -0.036 0.000 0.494 188 E N -2.379 117.845 120.200 0.040 0.000 2.447 188 E HA -0.122 4.302 4.350 0.124 0.000 0.195 188 E C -0.787 175.878 176.600 0.109 0.000 1.028 188 E CA 0.936 57.388 56.400 0.086 0.000 0.876 188 E CB 0.482 30.210 29.700 0.048 0.000 0.885 188 E HN 0.217 8.594 8.360 0.028 0.000 0.500 189 E N -1.717 118.507 120.200 0.039 0.000 2.238 189 E HA 0.622 5.072 4.350 -0.123 -0.173 0.267 189 E C -2.007 174.571 176.600 -0.038 0.000 0.887 189 E CA -2.083 54.283 56.400 -0.057 0.000 0.769 189 E CB 3.536 33.171 29.700 -0.109 0.000 1.187 189 E HN -0.101 8.595 8.360 0.035 -0.315 0.416 190 M N 2.212 121.727 119.600 -0.142 0.000 2.213 190 M HA 0.488 4.979 4.480 0.018 0.000 0.286 190 M C -2.405 173.833 176.300 -0.103 0.000 1.008 190 M CA -0.308 54.941 55.300 -0.083 0.000 0.937 190 M CB 3.875 36.398 32.600 -0.128 0.000 1.600 190 M HN 0.358 8.369 8.290 -0.281 0.110 0.450 191 H N 5.535 124.672 119.070 0.112 0.000 2.496 191 H HA 0.608 5.476 4.556 0.149 -0.223 0.342 191 H C -1.024 174.487 175.328 0.305 0.000 1.170 191 H CA -0.042 56.096 56.048 0.150 0.000 1.274 191 H CB 2.361 32.128 29.762 0.008 0.000 1.538 191 H HN 0.184 8.600 8.280 0.226 0.000 0.542 192 c N 3.572 122.363 118.600 0.318 0.000 2.303 192 c HA 0.315 4.783 4.570 -0.171 0.000 0.341 192 c C -1.265 172.847 174.090 0.036 0.000 1.244 192 c CA -1.716 54.604 56.329 -0.014 0.000 1.765 192 c CB -1.480 40.924 42.510 -0.176 0.000 2.379 192 c HN 0.291 8.699 8.230 0.295 0.000 0.530 193 S N 8.587 124.361 115.700 0.123 0.000 2.745 193 S HA 0.317 5.070 4.470 0.473 0.000 0.292 193 S C 0.052 174.884 174.600 0.386 0.000 1.133 193 S CA -1.793 56.611 58.200 0.341 0.000 0.998 193 S CB 1.869 65.210 63.200 0.236 0.000 1.087 193 S HN 0.122 8.456 8.310 0.040 0.000 0.551 194 D N -0.357 120.231 120.400 0.312 0.000 2.263 194 D HA -0.263 4.299 4.640 -0.130 0.000 0.208 194 D C 0.129 176.443 176.300 0.022 0.000 0.971 194 D CA 2.384 56.369 54.000 -0.025 0.000 0.867 194 D CB -0.162 40.527 40.800 -0.185 0.000 0.929 194 D HN 0.500 9.114 8.370 0.405 0.000 0.492 195 D N -2.803 117.651 120.400 0.089 0.000 2.309 195 D HA -0.177 4.493 4.640 0.050 0.000 0.212 195 D C 0.832 177.177 176.300 0.076 0.000 0.968 195 D CA 0.600 54.653 54.000 0.088 0.000 0.882 195 D CB 0.065 40.959 40.800 0.156 0.000 0.918 195 D HN -0.223 8.179 8.370 0.139 0.051 0.503 196 G N -1.173 107.656 108.800 0.049 0.000 2.137 196 G HA2 -0.396 3.519 3.960 -0.075 0.000 0.237 196 G HA3 -0.396 3.560 3.960 -0.006 0.000 0.237 196 G C -1.419 173.475 174.900 -0.011 0.000 1.002 196 G CA 0.199 45.288 45.100 -0.018 0.000 0.702 196 G HN 0.039 8.193 8.290 0.059 0.172 0.515 197 F N -0.637 119.208 119.950 -0.175 0.000 2.588 197 F HA 0.333 4.729 4.527 -0.218 0.000 0.314 197 F C -2.200 173.517 175.800 -0.140 0.000 1.069 197 F CA -2.647 55.261 58.000 -0.154 0.000 0.931 197 F CB 3.431 42.421 39.000 -0.017 0.000 1.260 197 F HN -1.026 7.306 8.300 0.099 0.028 0.465 198 W N 4.029 124.895 121.300 -0.724 0.000 2.266 198 W HA 0.055 4.693 4.660 -0.258 -0.133 0.317 198 W C 0.123 176.290 176.519 -0.588 0.000 1.310 198 W CA -0.424 56.591 57.345 -0.551 0.000 1.207 198 W CB 0.707 29.886 29.460 -0.469 0.000 1.199 198 W HN 0.180 7.779 8.180 -0.970 0.000 0.544 199 S N 2.841 118.587 115.700 0.077 0.000 2.383 199 S HA -0.148 4.363 4.470 0.068 0.000 0.227 199 S C 0.379 175.007 174.600 0.048 0.000 1.026 199 S CA 2.268 60.514 58.200 0.077 0.000 0.981 199 S CB 0.573 63.864 63.200 0.152 0.000 0.818 199 S HN 0.732 9.081 8.310 0.250 0.111 0.472 200 K N 0.126 120.552 120.400 0.045 0.000 2.123 200 K HA 0.069 4.404 4.320 0.026 0.000 0.248 200 K C -1.227 175.340 176.600 -0.054 0.000 0.969 200 K CA -1.459 54.834 56.287 0.009 0.000 0.882 200 K CB 1.948 34.459 32.500 0.020 0.000 1.080 200 K HN -0.485 7.815 8.250 0.082 0.000 0.441 201 E N 3.108 123.278 120.200 -0.051 0.000 2.374 201 E HA -0.099 4.209 4.350 -0.070 0.000 0.260 201 E C -0.933 175.566 176.600 -0.168 0.000 1.101 201 E CA -0.572 55.783 56.400 -0.075 0.000 0.907 201 E CB 0.909 30.591 29.700 -0.031 0.000 1.014 201 E HN 0.111 8.455 8.360 -0.025 0.000 0.427 202 K N 2.085 122.354 120.400 -0.218 0.000 2.402 202 K HA -0.002 3.976 4.320 -0.570 0.000 0.285 202 K C -1.181 175.202 176.600 -0.361 0.000 1.054 202 K CA -1.441 54.609 56.287 -0.395 0.000 1.001 202 K CB 0.007 32.294 32.500 -0.356 0.000 0.946 202 K HN 0.283 8.444 8.250 -0.149 0.000 0.473 203 P HA 0.063 4.361 4.420 -0.203 0.000 0.276 203 P C -1.506 175.613 177.300 -0.301 0.000 1.252 203 P CA -0.785 62.130 63.100 -0.307 0.000 0.802 203 P CB 0.858 32.394 31.700 -0.273 0.000 1.035 204 K N -1.402 118.884 120.400 -0.190 0.000 2.139 204 K HA 0.244 4.443 4.320 -0.201 0.000 0.243 204 K C -0.820 175.704 176.600 -0.128 0.000 0.983 204 K CA -1.058 55.131 56.287 -0.163 0.000 0.890 204 K CB 2.359 34.792 32.500 -0.111 0.000 1.090 204 K HN 0.155 8.318 8.250 -0.146 0.000 0.445 205 c N 0.608 119.129 118.600 -0.132 0.000 2.321 205 c HA 0.822 5.602 4.570 -0.017 -0.219 0.323 205 c C -0.273 173.782 174.090 -0.060 0.000 1.191 205 c CA -1.010 55.270 56.329 -0.082 0.000 1.455 205 c CB -0.926 41.506 42.510 -0.130 0.000 2.083 205 c HN 0.503 8.633 8.230 -0.167 0.000 0.442 206 V N 0.000 119.963 119.914 0.081 0.000 2.409 206 V HA 0.000 4.203 4.120 0.138 0.000 0.244 206 V CA 0.000 62.391 62.300 0.151 0.000 1.235 206 V CB 0.000 31.857 31.823 0.056 0.000 1.184 206 V HN 0.000 8.240 8.190 0.084 0.000 0.556