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 1z3j_1_A DATA FIRST_RESID 105 DATA SEQUENCE MGPVWRKHYI TYRINNYTPD MNREDVDYAI RKAFQVWSNV TPLKFSKINT DATA SEQUENCE GMADILVVFA RGAHGDDHAF DGKGGILAHA FGPGSGIGGD AHFDEDEFWT DATA SEQUENCE THSGGTNLFL TAVHEIGHSL GLGHSSDPKA VMFPTYKYVD INTFRLSADD DATA SEQUENCE IRGIQSLYG 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 105 M HA 0.000 4.485 4.480 0.008 0.000 0.227 105 M C 0.000 176.303 176.300 0.006 0.000 1.140 105 M CA 0.000 55.304 55.300 0.006 0.000 0.988 105 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 106 G N 1.031 109.831 108.800 0.000 0.000 2.489 106 G HA2 0.258 4.207 3.960 -0.019 0.000 0.305 106 G HA3 0.258 4.228 3.960 0.017 0.000 0.305 106 G C -2.713 172.164 174.900 -0.040 0.000 1.311 106 G CA -0.043 45.053 45.100 -0.007 0.000 0.813 106 G HN -0.304 7.986 8.290 -0.000 0.000 0.480 107 P HA 0.182 4.438 4.420 -0.273 0.000 0.272 107 P C -1.109 176.145 177.300 -0.077 0.000 1.223 107 P CA -0.541 62.431 63.100 -0.213 0.000 0.784 107 P CB 1.384 32.891 31.700 -0.322 0.000 0.923 108 V N -3.531 116.282 119.914 -0.169 0.000 5.811 108 V HA 0.009 3.824 4.120 -0.509 0.000 0.655 108 V C -1.847 173.745 176.094 -0.837 0.000 1.895 108 V CA 0.439 62.458 62.300 -0.469 0.000 3.463 108 V CB -0.844 30.884 31.823 -0.158 0.000 0.111 108 V HN 0.191 8.442 8.190 0.101 0.000 0.552 109 W N 0.679 121.905 121.300 -0.122 0.000 2.367 109 W HA 0.237 4.817 4.660 -0.134 0.000 0.329 109 W C 0.490 176.997 176.519 -0.019 0.000 1.066 109 W CA 0.086 57.355 57.345 -0.127 0.000 1.435 109 W CB -0.677 28.629 29.460 -0.258 0.000 1.296 109 W HN -0.326 7.936 8.180 0.136 0.000 0.401 110 R N 2.055 122.533 120.500 -0.037 0.000 2.324 110 R HA -0.549 3.795 4.340 0.006 0.000 0.178 110 R C 0.252 176.627 176.300 0.125 0.000 0.964 110 R CA 2.668 58.786 56.100 0.029 0.000 0.234 110 R CB -0.610 29.694 30.300 0.006 0.000 0.616 110 R HN 0.014 8.173 8.270 -0.185 0.000 0.229 111 K N -5.192 115.344 120.400 0.227 0.000 2.755 111 K HA 0.094 4.543 4.320 0.215 0.000 0.214 111 K C 0.878 177.702 176.600 0.374 0.000 1.572 111 K CA 0.683 57.114 56.287 0.241 0.000 1.020 111 K CB 0.165 32.743 32.500 0.130 0.000 1.905 111 K HN -0.121 8.313 8.250 0.298 -0.006 0.467 112 H N -2.823 116.360 119.070 0.189 0.000 4.793 112 H HA -0.295 4.075 4.556 -0.310 0.000 0.067 112 H C -0.512 174.642 175.328 -0.291 0.000 0.575 112 H CA 2.625 58.532 56.048 -0.234 0.000 1.074 112 H CB -0.732 28.723 29.762 -0.513 0.000 0.820 112 H HN -0.007 8.507 8.280 0.390 0.000 0.816 113 Y N -1.629 118.754 120.300 0.138 0.000 2.367 113 Y HA 0.282 5.038 4.550 0.072 -0.163 0.342 113 Y C 0.524 176.504 175.900 0.133 0.000 0.979 113 Y CA -0.597 57.562 58.100 0.097 0.000 1.161 113 Y CB 0.410 38.919 38.460 0.081 0.000 1.155 113 Y HN -0.306 8.184 8.280 0.433 0.050 0.503 114 I N 6.794 127.539 120.570 0.291 0.000 2.361 114 I HA 0.298 4.635 4.170 0.277 0.000 0.282 114 I C -0.632 175.790 176.117 0.508 0.000 1.075 114 I CA -2.161 59.345 61.300 0.345 0.000 1.205 114 I CB -1.604 36.549 38.000 0.255 0.000 1.406 114 I HN 0.558 8.832 8.210 0.285 0.107 0.481 115 T N 6.589 121.373 114.554 0.383 0.000 2.794 115 T HA 0.504 5.279 4.350 0.351 -0.214 0.296 115 T C -0.218 174.726 174.700 0.407 0.000 0.949 115 T CA -1.576 60.726 62.100 0.336 0.000 1.101 115 T CB 0.801 69.782 68.868 0.189 0.000 0.905 115 T HN 0.132 8.557 8.240 0.307 0.000 0.516 116 Y N 0.737 121.120 120.300 0.138 0.000 2.605 116 Y HA 0.751 5.550 4.550 0.138 -0.166 0.343 116 Y C -2.480 173.413 175.900 -0.011 0.000 1.036 116 Y CA -3.074 55.084 58.100 0.095 0.000 1.065 116 Y CB 3.658 42.198 38.460 0.133 0.000 1.288 116 Y HN 0.806 9.235 8.280 0.248 0.000 0.481 117 R N -0.248 120.336 120.500 0.140 0.000 2.626 117 R HA 0.375 4.759 4.340 -0.097 -0.101 0.274 117 R C -2.411 173.900 176.300 0.019 0.000 1.031 117 R CA -1.159 54.943 56.100 0.003 0.000 0.898 117 R CB 4.440 34.748 30.300 0.012 0.000 1.222 117 R HN -0.213 8.206 8.270 0.248 0.000 0.455 118 I N 2.703 123.253 120.570 -0.034 0.000 2.488 118 I HA 0.204 4.344 4.170 -0.051 0.000 0.299 118 I C -0.498 175.520 176.117 -0.166 0.000 0.984 118 I CA -0.662 60.586 61.300 -0.087 0.000 1.250 118 I CB 1.309 39.239 38.000 -0.117 0.000 1.389 118 I HN 0.473 8.656 8.210 -0.046 0.000 0.488 119 N N 3.704 122.308 118.700 -0.159 0.000 2.436 119 N HA -0.128 4.542 4.740 -0.117 0.000 0.178 119 N C -0.512 174.846 175.510 -0.253 0.000 1.026 119 N CA 1.270 54.231 53.050 -0.147 0.000 0.880 119 N CB 1.525 39.966 38.487 -0.076 0.000 1.061 119 N HN -0.130 8.193 8.380 -0.095 0.000 0.434 120 N N -2.034 116.468 118.700 -0.329 0.000 2.610 120 N HA 0.002 4.421 4.740 -0.536 0.000 0.264 120 N C -2.009 173.113 175.510 -0.646 0.000 1.348 120 N CA -0.639 52.143 53.050 -0.446 0.000 0.819 120 N CB 1.970 40.340 38.487 -0.195 0.000 1.521 120 N HN -0.418 7.855 8.380 -0.179 0.000 0.497 121 Y N -2.775 117.421 120.300 -0.172 0.000 2.328 121 Y HA 0.125 4.541 4.550 -0.224 0.000 0.337 121 Y C -0.387 175.285 175.900 -0.379 0.000 0.966 121 Y CA -0.910 57.050 58.100 -0.232 0.000 1.136 121 Y CB 1.381 39.784 38.460 -0.096 0.000 1.170 121 Y HN 0.056 8.263 8.280 -0.122 0.000 0.470 122 T N 4.416 118.665 114.554 -0.507 0.000 2.902 122 T HA 0.055 4.129 4.350 -0.460 0.000 0.301 122 T C 0.236 174.839 174.700 -0.162 0.000 1.012 122 T CA -1.673 60.168 62.100 -0.432 0.000 1.151 122 T CB 1.122 69.700 68.868 -0.484 0.000 0.946 122 T HN 0.141 7.980 8.240 -0.667 0.000 0.542 123 P HA 0.131 4.535 4.420 -0.027 0.000 0.231 123 P C -0.723 176.553 177.300 -0.041 0.000 1.168 123 P CA 0.743 63.817 63.100 -0.043 0.000 0.779 123 P CB 0.762 32.456 31.700 -0.011 0.000 0.844 124 D N -1.435 118.885 120.400 -0.133 0.000 2.172 124 D HA -0.244 4.322 4.640 -0.123 0.000 0.196 124 D C 0.176 176.392 176.300 -0.141 0.000 0.999 124 D CA 2.555 56.367 54.000 -0.314 0.000 0.856 124 D CB 0.051 40.319 40.800 -0.887 0.000 0.934 124 D HN 0.373 8.602 8.370 -0.157 0.046 0.453 125 M N -3.820 115.723 119.600 -0.096 0.000 2.761 125 M HA 0.218 4.697 4.480 -0.001 0.000 0.305 125 M C -2.293 173.999 176.300 -0.014 0.000 1.235 125 M CA -1.476 53.805 55.300 -0.030 0.000 0.850 125 M CB 4.196 36.780 32.600 -0.027 0.000 1.744 125 M HN -0.710 7.494 8.290 -0.108 0.021 0.480 126 N N -1.201 117.494 118.700 -0.009 0.000 2.525 126 N HA -0.039 4.689 4.740 -0.021 0.000 0.271 126 N C 1.089 176.587 175.510 -0.020 0.000 1.194 126 N CA -0.188 52.851 53.050 -0.019 0.000 0.964 126 N CB 0.833 39.305 38.487 -0.026 0.000 1.126 126 N HN 0.036 8.412 8.380 -0.007 0.000 0.452 127 R N 2.552 123.021 120.500 -0.050 0.000 2.113 127 R HA -0.543 3.795 4.340 -0.005 0.000 0.244 127 R C 1.611 177.893 176.300 -0.030 0.000 1.142 127 R CA 4.440 60.494 56.100 -0.076 0.000 0.953 127 R CB -0.072 30.070 30.300 -0.263 0.000 0.860 127 R HN 0.591 8.821 8.270 -0.067 0.000 0.438 128 E N -2.229 117.945 120.200 -0.043 0.000 2.070 128 E HA -0.392 3.959 4.350 0.001 0.000 0.197 128 E C 2.330 178.965 176.600 0.058 0.000 1.004 128 E CA 2.977 59.373 56.400 -0.006 0.000 0.805 128 E CB -0.597 29.080 29.700 -0.038 0.000 0.744 128 E HN 0.084 8.405 8.360 -0.066 0.000 0.451 129 D N -0.724 119.693 120.400 0.029 0.000 2.104 129 D HA -0.277 4.400 4.640 0.062 0.000 0.194 129 D C 2.140 178.530 176.300 0.150 0.000 0.994 129 D CA 3.653 57.695 54.000 0.069 0.000 0.830 129 D CB -0.046 40.765 40.800 0.018 0.000 0.959 129 D HN -0.310 8.389 8.370 -0.006 -0.333 0.452 130 V N -0.336 119.654 119.914 0.128 0.000 2.233 130 V HA -0.508 3.711 4.120 0.164 0.000 0.247 130 V C 1.748 177.973 176.094 0.218 0.000 1.050 130 V CA 4.812 67.219 62.300 0.178 0.000 1.010 130 V CB -0.079 31.860 31.823 0.194 0.000 0.637 130 V HN -0.471 7.688 8.190 0.086 0.082 0.444 131 D N -0.633 119.892 120.400 0.208 0.000 2.219 131 D HA -0.296 4.464 4.640 0.199 0.000 0.205 131 D C 2.408 178.802 176.300 0.157 0.000 0.970 131 D CA 2.786 56.893 54.000 0.179 0.000 0.851 131 D CB -0.654 40.222 40.800 0.126 0.000 0.943 131 D HN 0.112 8.586 8.370 0.174 0.000 0.488 132 Y N 1.681 122.012 120.300 0.051 0.000 2.163 132 Y HA -0.492 4.072 4.550 0.024 0.000 0.288 132 Y C 1.037 176.979 175.900 0.070 0.000 1.136 132 Y CA 3.940 62.061 58.100 0.035 0.000 1.147 132 Y CB -0.010 38.453 38.460 0.005 0.000 0.987 132 Y HN -0.005 8.218 8.280 0.274 0.222 0.509 133 A N -0.143 122.813 122.820 0.226 0.000 1.873 133 A HA -0.411 4.068 4.320 0.264 0.000 0.218 133 A C 2.083 179.758 177.584 0.153 0.000 1.193 133 A CA 3.307 55.471 52.037 0.211 0.000 0.629 133 A CB -0.959 18.153 19.000 0.188 0.000 0.826 133 A HN 0.608 8.925 8.150 0.278 0.000 0.447 134 I N -1.485 119.157 120.570 0.120 0.000 2.315 134 I HA -0.351 3.900 4.170 0.135 0.000 0.248 134 I C 1.402 177.586 176.117 0.113 0.000 1.117 134 I CA 2.365 63.752 61.300 0.144 0.000 1.404 134 I CB -0.811 37.314 38.000 0.207 0.000 1.071 134 I HN -0.501 7.794 8.210 0.142 0.000 0.419 135 R N 1.120 121.633 120.500 0.020 0.000 2.080 135 R HA -0.364 3.981 4.340 0.008 0.000 0.236 135 R C 2.537 178.799 176.300 -0.063 0.000 1.137 135 R CA 3.760 59.836 56.100 -0.039 0.000 0.943 135 R CB -0.197 30.035 30.300 -0.113 0.000 0.846 135 R HN 0.399 8.494 8.270 0.024 0.189 0.431 136 K N -1.705 118.594 120.400 -0.168 0.000 2.026 136 K HA -0.298 3.893 4.320 -0.216 0.000 0.208 136 K C 2.162 178.778 176.600 0.027 0.000 1.048 136 K CA 2.602 58.796 56.287 -0.155 0.000 0.929 136 K CB -0.488 31.817 32.500 -0.326 0.000 0.713 136 K HN 0.104 8.204 8.250 -0.251 0.000 0.439 137 A N 0.050 122.890 122.820 0.034 0.000 1.903 137 A HA -0.321 3.579 4.320 -0.700 0.000 0.219 137 A C 2.290 179.796 177.584 -0.131 0.000 1.191 137 A CA 3.153 55.024 52.037 -0.276 0.000 0.638 137 A CB -0.707 18.140 19.000 -0.255 0.000 0.823 137 A HN 0.165 8.396 8.150 0.135 0.000 0.451 138 F N -1.697 118.064 119.950 -0.315 0.000 2.075 138 F HA -0.441 3.726 4.527 -0.600 0.000 0.297 138 F C 2.213 177.771 175.800 -0.404 0.000 1.113 138 F CA 3.894 61.529 58.000 -0.609 0.000 1.218 138 F CB -0.414 38.030 39.000 -0.927 0.000 0.984 138 F HN 0.078 8.417 8.300 0.240 0.104 0.472 139 Q N -0.294 119.486 119.800 -0.033 0.000 2.135 139 Q HA -0.494 3.888 4.340 0.070 0.000 0.204 139 Q C 2.333 178.395 176.000 0.104 0.000 0.981 139 Q CA 3.616 59.442 55.803 0.038 0.000 0.856 139 Q CB 0.020 28.763 28.738 0.007 0.000 0.902 139 Q HN 0.155 8.250 8.270 -0.003 0.174 0.425 140 V N -0.837 119.106 119.914 0.048 0.000 2.220 140 V HA -0.453 3.878 4.120 0.351 0.000 0.250 140 V C 1.791 177.854 176.094 -0.052 0.000 1.056 140 V CA 4.788 67.106 62.300 0.032 0.000 1.016 140 V CB -0.743 30.920 31.823 -0.266 0.000 0.639 140 V HN 0.225 8.381 8.190 -0.031 0.016 0.446 141 W N -2.905 118.491 121.300 0.160 0.000 2.388 141 W HA -0.294 4.432 4.660 0.110 0.000 0.294 141 W C 2.324 178.999 176.519 0.259 0.000 1.212 141 W CA 2.788 60.241 57.345 0.180 0.000 1.271 141 W CB -0.364 29.200 29.460 0.174 0.000 1.126 141 W HN -0.833 7.314 8.180 -0.055 0.000 0.535 142 S N -2.518 113.528 115.700 0.578 0.000 2.465 142 S HA -0.281 4.636 4.470 0.505 -0.144 0.241 142 S C 0.782 175.540 174.600 0.263 0.000 1.000 142 S CA 2.693 61.183 58.200 0.484 0.000 0.964 142 S CB -0.285 63.208 63.200 0.489 0.000 0.763 142 S HN -0.024 8.535 8.310 0.520 0.063 0.512 143 N N -1.165 117.659 118.700 0.207 0.000 2.220 143 N HA -0.089 4.721 4.740 0.118 0.000 0.182 143 N C 1.037 176.615 175.510 0.113 0.000 1.023 143 N CA 2.572 55.700 53.050 0.131 0.000 0.856 143 N CB 0.655 39.201 38.487 0.098 0.000 0.997 143 N HN -0.458 7.881 8.380 0.215 0.170 0.429 144 V N -4.859 115.138 119.914 0.140 0.000 2.346 144 V HA -0.034 4.138 4.120 0.086 0.000 0.244 144 V C 0.697 176.882 176.094 0.153 0.000 1.037 144 V CA 1.395 63.777 62.300 0.136 0.000 1.029 144 V CB 0.356 32.279 31.823 0.168 0.000 0.663 144 V HN -0.780 7.510 8.190 0.166 0.000 0.454 145 T N -1.913 112.761 114.554 0.200 0.000 2.913 145 T HA 0.279 4.699 4.350 0.116 0.000 0.287 145 T C -0.553 174.215 174.700 0.113 0.000 1.008 145 T CA -2.870 59.314 62.100 0.140 0.000 1.067 145 T CB 0.546 69.481 68.868 0.111 0.000 0.996 145 T HN -0.194 8.213 8.240 0.279 0.000 0.513 146 P HA -0.010 4.448 4.420 0.064 0.000 0.242 146 P C -1.216 176.109 177.300 0.042 0.000 1.197 146 P CA 0.266 63.416 63.100 0.085 0.000 0.765 146 P CB 0.223 32.010 31.700 0.146 0.000 0.936 147 L N -0.904 120.320 121.223 0.002 0.000 2.477 147 L HA -0.154 4.250 4.340 -0.072 -0.107 0.272 147 L C -0.722 176.109 176.870 -0.065 0.000 1.157 147 L CA 0.245 55.008 54.840 -0.128 0.000 0.889 147 L CB -0.236 41.592 42.059 -0.385 0.000 1.158 147 L HN -0.690 7.468 8.230 0.012 0.079 0.473 148 K N 5.053 125.415 120.400 -0.062 0.000 2.244 148 K HA 0.386 4.799 4.320 0.154 0.000 0.263 148 K C -0.705 176.063 176.600 0.280 0.000 1.103 148 K CA -1.169 55.150 56.287 0.053 0.000 0.966 148 K CB 0.505 32.885 32.500 -0.200 0.000 1.429 148 K HN 0.618 8.779 8.250 -0.149 0.000 0.434 149 F N 6.617 126.681 119.950 0.191 0.000 2.380 149 F HA 0.466 5.374 4.527 0.345 -0.174 0.325 149 F C 0.514 176.531 175.800 0.361 0.000 1.136 149 F CA -0.096 58.114 58.000 0.350 0.000 1.171 149 F CB 1.687 40.985 39.000 0.497 0.000 1.230 149 F HN -0.291 8.503 8.300 0.824 0.000 0.554 150 S N 0.239 116.295 115.700 0.593 0.000 2.689 150 S HA 0.110 4.683 4.470 0.172 0.000 0.274 150 S C -2.066 172.438 174.600 -0.159 0.000 1.176 150 S CA -0.473 57.867 58.200 0.233 0.000 1.014 150 S CB 1.461 64.766 63.200 0.174 0.000 1.071 150 S HN 0.854 9.649 8.310 0.807 0.000 0.478 151 K N 7.838 127.779 120.400 -0.765 0.000 2.276 151 K HA 0.239 3.614 4.320 -1.869 -0.177 0.283 151 K C 0.147 176.445 176.600 -0.504 0.000 1.044 151 K CA -0.452 55.046 56.287 -1.316 0.000 0.944 151 K CB 0.632 32.295 32.500 -1.395 0.000 1.012 151 K HN 0.211 8.186 8.250 -0.459 0.000 0.472 152 I N 2.345 122.705 120.570 -0.349 0.000 2.439 152 I HA 0.411 4.494 4.170 -0.145 0.000 0.285 152 I C -1.494 174.551 176.117 -0.120 0.000 1.021 152 I CA -1.232 59.970 61.300 -0.163 0.000 1.091 152 I CB 1.429 39.381 38.000 -0.081 0.000 1.242 152 I HN 0.826 8.802 8.210 -0.390 0.000 0.439 153 N N 4.590 123.244 118.700 -0.076 0.000 2.494 153 N HA -0.077 4.663 4.740 -0.001 0.000 0.182 153 N C -0.611 174.900 175.510 0.002 0.000 1.076 153 N CA 1.892 54.937 53.050 -0.009 0.000 0.908 153 N CB 0.728 39.238 38.487 0.037 0.000 0.967 153 N HN 0.526 8.858 8.380 -0.079 0.000 0.449 154 T N -2.230 112.315 114.554 -0.015 0.000 2.906 154 T HA 0.254 4.605 4.350 0.002 0.000 0.302 154 T C -0.766 173.928 174.700 -0.009 0.000 1.002 154 T CA -0.841 61.255 62.100 -0.006 0.000 0.988 154 T CB 0.945 69.809 68.868 -0.007 0.000 0.972 154 T HN -0.695 7.473 8.240 -0.031 0.053 0.447 155 G N 5.786 114.584 108.800 -0.002 0.000 2.247 155 G HA2 -0.070 3.891 3.960 0.001 0.000 0.229 155 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.229 155 G C -1.943 172.962 174.900 0.008 0.000 1.345 155 G CA -0.447 44.653 45.100 0.001 0.000 1.100 155 G HN -0.154 8.137 8.290 0.001 0.000 0.473 156 M N 2.843 122.452 119.600 0.014 0.000 2.364 156 M HA 0.195 4.690 4.480 0.026 0.000 0.334 156 M C -1.402 174.922 176.300 0.041 0.000 1.107 156 M CA -0.601 54.714 55.300 0.025 0.000 0.988 156 M CB 1.910 34.525 32.600 0.024 0.000 1.673 156 M HN 0.097 8.393 8.290 0.011 0.000 0.441 157 A N 2.126 124.981 122.820 0.059 0.000 2.386 157 A HA 0.184 4.570 4.320 0.110 0.000 0.308 157 A C -1.241 176.410 177.584 0.112 0.000 1.128 157 A CA -1.054 51.042 52.037 0.099 0.000 0.789 157 A CB 2.436 21.502 19.000 0.109 0.000 1.325 157 A HN -0.127 8.054 8.150 0.052 0.000 0.437 158 D N 0.544 121.034 120.400 0.151 0.000 2.120 158 D HA -0.017 4.688 4.640 0.110 0.000 0.202 158 D C 0.510 176.891 176.300 0.135 0.000 0.972 158 D CA 1.556 55.639 54.000 0.139 0.000 0.837 158 D CB 0.973 41.872 40.800 0.165 0.000 0.989 158 D HN 0.272 8.648 8.370 0.192 0.110 0.469 159 I N -8.260 112.418 120.570 0.179 0.000 2.982 159 I HA 0.623 5.031 4.170 0.126 -0.162 0.312 159 I C -1.932 174.281 176.117 0.160 0.000 1.041 159 I CA -2.407 58.992 61.300 0.166 0.000 1.053 159 I CB 3.449 41.566 38.000 0.195 0.000 1.248 159 I HN -0.774 7.577 8.210 0.234 0.000 0.471 160 L N 0.462 121.752 121.223 0.112 0.000 2.436 160 L HA 0.556 5.103 4.340 0.081 -0.159 0.268 160 L C -1.407 175.461 176.870 -0.004 0.000 0.974 160 L CA -1.368 53.510 54.840 0.063 0.000 0.826 160 L CB 4.588 46.668 42.059 0.035 0.000 1.291 160 L HN -0.407 8.043 8.230 0.103 -0.158 0.406 161 V N 6.573 126.444 119.914 -0.071 0.000 2.368 161 V HA 0.215 4.261 4.120 -0.425 -0.181 0.266 161 V C -1.108 174.813 176.094 -0.288 0.000 1.045 161 V CA -0.322 61.793 62.300 -0.307 0.000 0.899 161 V CB 0.183 31.814 31.823 -0.320 0.000 1.006 161 V HN 0.796 8.973 8.190 -0.020 0.000 0.470 162 V N 8.528 128.257 119.914 -0.310 0.000 2.509 162 V HA 0.118 4.159 4.120 -0.132 0.000 0.284 162 V C -1.566 174.396 176.094 -0.220 0.000 1.047 162 V CA -0.061 62.111 62.300 -0.214 0.000 0.952 162 V CB 1.212 32.888 31.823 -0.245 0.000 0.988 162 V HN 0.530 8.431 8.190 -0.307 0.105 0.469 163 F N 6.533 126.390 119.950 -0.155 0.000 2.500 163 F HA 0.478 5.226 4.527 0.102 -0.159 0.349 163 F C -0.703 175.083 175.800 -0.023 0.000 1.127 163 F CA -0.971 57.023 58.000 -0.010 0.000 0.998 163 F CB 2.465 41.467 39.000 0.004 0.000 1.237 163 F HN 0.145 8.506 8.300 0.102 0.000 0.439 164 A N 4.239 127.215 122.820 0.259 0.000 2.578 164 A HA 0.440 4.750 4.320 -0.017 0.000 0.255 164 A C -2.965 174.534 177.584 -0.142 0.000 1.251 164 A CA -1.957 50.102 52.037 0.037 0.000 0.882 164 A CB 3.390 22.304 19.000 -0.143 0.000 1.416 164 A HN -0.179 8.267 8.150 0.494 0.000 0.462 165 R N -2.825 117.321 120.500 -0.590 0.000 2.536 165 R HA 0.145 3.119 4.340 -2.277 0.000 0.269 165 R C -0.725 175.062 176.300 -0.855 0.000 1.113 165 R CA -0.945 54.508 56.100 -1.078 0.000 0.948 165 R CB 2.319 32.397 30.300 -0.370 0.000 1.237 165 R HN 0.117 8.173 8.270 -0.357 0.000 0.441 166 G N 0.735 108.952 108.800 -0.973 0.000 2.566 166 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.280 166 G HA3 -0.308 3.565 3.960 -0.144 0.000 0.280 166 G C -1.556 173.329 174.900 -0.024 0.000 1.225 166 G CA -0.353 44.609 45.100 -0.229 0.000 0.966 166 G HN -0.007 7.326 8.290 -1.595 0.000 0.560 167 A N 2.766 125.615 122.820 0.048 0.000 2.396 167 A HA -0.097 4.324 4.320 0.168 0.000 0.279 167 A C -0.236 177.441 177.584 0.155 0.000 1.165 167 A CA 0.666 52.772 52.037 0.114 0.000 0.824 167 A CB 0.216 19.253 19.000 0.062 0.000 1.100 167 A HN 0.029 8.189 8.150 0.017 0.000 0.516 168 H N 3.644 122.785 119.070 0.118 0.000 2.923 168 H HA 0.059 4.643 4.556 0.046 0.000 0.268 168 H C 0.373 175.747 175.328 0.077 0.000 1.148 168 H CA -0.354 55.752 56.048 0.096 0.000 1.146 168 H CB 0.588 30.445 29.762 0.157 0.000 1.607 168 H HN 0.216 8.659 8.280 0.273 0.000 0.566 169 G N -0.530 108.254 108.800 -0.026 0.000 2.288 169 G HA2 -0.247 3.691 3.960 -0.036 0.000 0.205 169 G HA3 -0.247 3.680 3.960 -0.054 0.000 0.205 169 G C -1.745 173.042 174.900 -0.189 0.000 1.071 169 G CA 0.211 45.260 45.100 -0.085 0.000 0.788 169 G HN 0.046 8.349 8.290 0.021 0.000 0.491 170 D N -1.048 119.262 120.400 -0.149 0.000 2.559 170 D HA 0.146 4.765 4.640 -0.036 0.000 0.250 170 D C -0.697 175.595 176.300 -0.014 0.000 1.135 170 D CA -1.661 52.307 54.000 -0.055 0.000 0.955 170 D CB 2.355 43.155 40.800 0.001 0.000 1.442 170 D HN -0.534 7.784 8.370 -0.086 0.000 0.471 171 D N -0.459 119.930 120.400 -0.019 0.000 2.106 171 D HA -0.120 4.469 4.640 -0.085 0.000 0.203 171 D C 1.351 177.576 176.300 -0.125 0.000 0.977 171 D CA 2.095 56.026 54.000 -0.115 0.000 0.844 171 D CB 0.280 40.938 40.800 -0.237 0.000 1.002 171 D HN 0.374 8.758 8.370 0.023 0.000 0.461 172 H N -0.497 118.564 119.070 -0.014 0.000 2.261 172 H HA -0.176 4.382 4.556 0.003 0.000 0.301 172 H C 1.412 176.747 175.328 0.012 0.000 1.067 172 H CA 1.610 57.647 56.048 -0.019 0.000 1.297 172 H CB 0.053 29.776 29.762 -0.064 0.000 1.377 172 H HN 0.046 8.354 8.280 0.047 0.000 0.492 173 A N -2.381 120.502 122.820 0.106 0.000 1.283 173 A HA -0.362 4.027 4.320 0.114 0.000 0.229 173 A C -1.152 176.573 177.584 0.236 0.000 0.488 173 A CA 1.670 53.827 52.037 0.200 0.000 1.094 173 A CB -0.889 18.323 19.000 0.353 0.000 1.470 173 A HN 0.291 8.477 8.150 0.061 0.000 0.723 174 F N -3.509 116.514 119.950 0.121 0.000 2.858 174 F HA 0.077 4.712 4.527 0.179 0.000 0.319 174 F C -2.005 173.857 175.800 0.104 0.000 1.166 174 F CA -0.029 58.066 58.000 0.158 0.000 0.899 174 F CB 3.485 42.607 39.000 0.204 0.000 1.332 174 F HN -0.249 8.196 8.300 0.344 0.061 0.461 175 D N -1.162 119.483 120.400 0.409 0.000 3.014 175 D HA 0.092 4.845 4.640 0.188 0.000 0.302 175 D C -0.301 176.115 176.300 0.193 0.000 1.598 175 D CA -0.371 53.760 54.000 0.219 0.000 0.887 175 D CB 1.316 42.190 40.800 0.123 0.000 1.580 175 D HN 0.134 8.860 8.370 0.593 0.000 0.424 176 G N 0.376 109.348 108.800 0.287 0.000 2.594 176 G HA2 -0.388 3.873 3.960 0.259 0.000 0.297 176 G HA3 -0.388 3.655 3.960 0.138 0.000 0.297 176 G C -0.713 174.256 174.900 0.115 0.000 1.273 176 G CA -0.191 45.030 45.100 0.201 0.000 0.974 176 G HN -0.381 8.195 8.290 0.478 0.000 0.552 177 K N 4.966 125.397 120.400 0.051 0.000 2.336 177 K HA -0.275 4.109 4.320 -0.056 -0.098 0.290 177 K C -0.011 176.566 176.600 -0.038 0.000 1.067 177 K CA 0.642 56.919 56.287 -0.017 0.000 0.962 177 K CB -0.407 32.084 32.500 -0.014 0.000 1.008 177 K HN 0.100 8.385 8.250 0.059 0.000 0.467 178 G N 5.389 114.137 108.800 -0.086 0.000 2.378 178 G HA2 -0.202 3.674 3.960 -0.141 0.000 0.198 178 G HA3 -0.202 3.721 3.960 -0.062 0.000 0.198 178 G C -1.307 173.552 174.900 -0.068 0.000 1.223 178 G CA -0.917 44.128 45.100 -0.091 0.000 1.088 178 G HN 0.386 8.975 8.290 -0.130 -0.377 0.530 179 G N 1.583 110.354 108.800 -0.049 0.000 2.665 179 G HA2 -0.397 3.544 3.960 -0.031 0.000 0.326 179 G HA3 -0.397 3.731 3.960 -0.012 -0.176 0.326 179 G C 0.074 174.937 174.900 -0.062 0.000 1.231 179 G CA 0.486 45.564 45.100 -0.036 0.000 0.992 179 G HN -0.023 8.240 8.290 -0.046 0.000 0.549 180 I N 4.429 124.963 120.570 -0.060 0.000 2.471 180 I HA -0.147 3.978 4.170 -0.074 0.000 0.286 180 I C -0.410 175.662 176.117 -0.075 0.000 1.079 180 I CA -1.019 60.236 61.300 -0.075 0.000 1.398 180 I CB -1.255 36.684 38.000 -0.101 0.000 1.403 180 I HN 0.365 9.006 8.210 -0.039 -0.454 0.530 181 L N 4.997 126.184 121.223 -0.061 0.000 2.162 181 L HA -0.063 4.247 4.340 -0.050 0.000 0.205 181 L C -1.066 175.912 176.870 0.179 0.000 1.086 181 L CA 1.108 55.948 54.840 0.000 0.000 0.778 181 L CB 0.971 42.967 42.059 -0.106 0.000 0.928 181 L HN 0.319 8.510 8.230 -0.065 0.000 0.446 182 A N -7.989 114.889 122.820 0.097 0.000 2.549 182 A HA 0.152 4.658 4.320 0.216 -0.057 0.291 182 A C -2.184 175.477 177.584 0.128 0.000 1.034 182 A CA -0.431 51.698 52.037 0.153 0.000 0.655 182 A CB 2.373 21.471 19.000 0.165 0.000 1.299 182 A HN -0.666 7.497 8.150 0.023 0.000 0.427 183 H N -2.519 116.509 119.070 -0.070 0.000 2.934 183 H HA 0.446 4.924 4.556 -0.129 0.000 0.340 183 H C -2.837 172.300 175.328 -0.317 0.000 1.008 183 H CA -0.968 55.000 56.048 -0.134 0.000 1.317 183 H CB 1.087 30.832 29.762 -0.028 0.000 1.670 183 H HN 0.499 8.747 8.280 -0.052 0.000 0.516 184 A N 4.112 126.795 122.820 -0.229 0.000 2.606 184 A HA 0.693 4.963 4.320 -0.340 -0.154 0.293 184 A C -2.357 175.104 177.584 -0.204 0.000 1.082 184 A CA -0.729 51.184 52.037 -0.207 0.000 0.685 184 A CB 3.705 22.645 19.000 -0.100 0.000 1.284 184 A HN -0.091 7.943 8.150 -0.194 0.000 0.408 185 F N -2.218 117.676 119.950 -0.093 0.000 2.645 185 F HA 0.234 4.668 4.527 -0.155 0.000 0.310 185 F C -0.215 175.554 175.800 -0.053 0.000 1.102 185 F CA -0.484 57.461 58.000 -0.093 0.000 0.952 185 F CB 4.216 43.172 39.000 -0.073 0.000 1.326 185 F HN -0.363 8.038 8.300 0.167 0.000 0.456 186 G N 0.547 109.425 108.800 0.131 0.000 2.571 186 G HA2 0.135 4.190 3.960 0.050 0.000 0.225 186 G HA3 0.135 4.206 3.960 0.002 -0.110 0.225 186 G C -1.835 173.099 174.900 0.058 0.000 1.731 186 G CA -0.147 44.986 45.100 0.055 0.000 0.858 186 G HN 0.121 8.479 8.290 0.114 0.000 0.611 187 P HA 0.087 4.509 4.420 0.004 0.000 0.256 187 P C -1.247 176.064 177.300 0.018 0.000 1.688 187 P CA -0.282 62.825 63.100 0.013 0.000 1.162 187 P CB -1.553 30.140 31.700 -0.011 0.000 1.870 188 G N 3.423 112.227 108.800 0.006 0.000 2.623 188 G HA2 0.024 3.960 3.960 -0.040 0.000 0.290 188 G HA3 0.024 3.939 3.960 -0.075 0.000 0.290 188 G C -1.251 173.633 174.900 -0.027 0.000 1.437 188 G CA -0.240 44.840 45.100 -0.035 0.000 0.798 188 G HN -0.466 7.813 8.290 0.016 0.021 0.488 189 S N -0.012 115.663 115.700 -0.041 0.000 2.624 189 S HA 0.098 4.561 4.470 -0.011 0.000 0.263 189 S C 1.419 176.006 174.600 -0.021 0.000 1.287 189 S CA 0.546 58.731 58.200 -0.025 0.000 0.990 189 S CB 0.682 63.865 63.200 -0.029 0.000 0.950 189 S HN 0.261 8.535 8.310 -0.060 0.000 0.561 190 G N 3.837 112.634 108.800 -0.005 0.000 2.774 190 G HA2 -0.384 3.582 3.960 0.010 0.000 0.342 190 G HA3 -0.384 3.573 3.960 -0.006 0.000 0.342 190 G C 0.872 175.785 174.900 0.022 0.000 1.185 190 G CA 1.723 46.825 45.100 0.004 0.000 0.956 190 G HN 0.334 8.623 8.290 -0.001 0.000 0.561 191 I N 6.419 127.002 120.570 0.021 0.000 2.208 191 I HA -0.166 4.204 4.170 0.086 -0.148 0.245 191 I C 0.905 177.082 176.117 0.100 0.000 1.097 191 I CA 0.621 61.967 61.300 0.077 0.000 1.363 191 I CB 0.705 38.765 38.000 0.099 0.000 1.051 191 I HN -0.185 8.023 8.210 -0.004 0.000 0.413 192 G N -3.170 105.654 108.800 0.040 0.000 2.163 192 G HA2 -0.398 3.629 3.960 0.112 0.000 0.239 192 G HA3 -0.398 3.667 3.960 0.025 -0.090 0.239 192 G C -0.273 174.676 174.900 0.082 0.000 1.148 192 G CA 1.622 46.759 45.100 0.062 0.000 0.880 192 G HN -0.418 7.862 8.290 -0.017 0.000 0.466 193 G N 6.752 115.610 108.800 0.097 0.000 2.420 193 G HA2 -0.360 3.640 3.960 0.067 0.000 0.221 193 G HA3 -0.360 3.651 3.960 0.085 0.000 0.221 193 G C -0.557 174.399 174.900 0.093 0.000 1.117 193 G CA -0.043 45.109 45.100 0.085 0.000 0.657 193 G HN 0.388 8.621 8.290 0.122 0.130 0.512 194 D N 3.073 123.546 120.400 0.121 0.000 2.283 194 D HA 0.229 5.007 4.640 0.087 -0.086 0.248 194 D C -1.756 174.564 176.300 0.034 0.000 1.072 194 D CA -0.395 53.678 54.000 0.122 0.000 0.929 194 D CB 0.924 41.838 40.800 0.191 0.000 1.182 194 D HN -0.006 8.260 8.370 0.140 0.188 0.433 195 A N -1.202 121.562 122.820 -0.095 0.000 2.335 195 A HA 0.398 4.463 4.320 -0.424 0.000 0.304 195 A C -2.090 175.159 177.584 -0.558 0.000 1.118 195 A CA -1.203 50.620 52.037 -0.357 0.000 0.757 195 A CB 2.399 21.228 19.000 -0.285 0.000 1.188 195 A HN 0.371 8.475 8.150 -0.077 0.000 0.460 196 H N 4.376 123.143 119.070 -0.504 0.000 2.581 196 H HA 0.672 5.071 4.556 -0.587 -0.196 0.308 196 H C -0.949 174.166 175.328 -0.354 0.000 1.040 196 H CA -2.857 52.857 56.048 -0.557 0.000 1.231 196 H CB 0.853 30.237 29.762 -0.631 0.000 1.396 196 H HN 0.883 8.472 8.280 -0.954 0.118 0.467 197 F N 2.675 122.442 119.950 -0.304 0.000 2.399 197 F HA 0.182 4.574 4.527 -0.225 0.000 0.328 197 F C 0.384 176.236 175.800 0.087 0.000 1.084 197 F CA -3.108 54.714 58.000 -0.297 0.000 1.053 197 F CB 1.061 39.561 39.000 -0.833 0.000 1.209 197 F HN 0.841 8.784 8.300 -0.595 0.000 0.502 198 D N 2.711 123.409 120.400 0.496 0.000 2.671 198 D HA -0.056 4.298 4.640 -0.477 0.000 0.228 198 D C 0.812 177.739 176.300 1.044 0.000 1.102 198 D CA 0.304 54.554 54.000 0.417 0.000 1.044 198 D CB -0.854 40.086 40.800 0.234 0.000 1.113 198 D HN 0.232 8.985 8.370 0.637 0.000 0.480 199 E N 3.450 124.317 120.200 1.113 0.000 2.114 199 E HA -0.424 4.446 4.350 0.866 0.000 0.199 199 E C 0.773 177.714 176.600 0.569 0.000 1.008 199 E CA 3.097 59.986 56.400 0.815 0.000 0.810 199 E CB -0.190 29.827 29.700 0.529 0.000 0.739 199 E HN -0.105 8.922 8.360 1.185 0.043 0.456 200 D N -2.801 117.946 120.400 0.578 0.000 2.203 200 D HA -0.195 4.559 4.640 0.190 0.000 0.199 200 D C 0.450 176.923 176.300 0.289 0.000 0.997 200 D CA 2.057 56.258 54.000 0.335 0.000 0.863 200 D CB 0.433 41.386 40.800 0.256 0.000 0.928 200 D HN -0.383 8.483 8.370 0.838 0.007 0.458 201 E N -2.840 117.532 120.200 0.286 0.000 2.391 201 E HA -0.085 4.282 4.350 0.028 0.000 0.255 201 E C -0.777 175.810 176.600 -0.021 0.000 1.187 201 E CA 0.023 56.416 56.400 -0.013 0.000 0.941 201 E CB 0.798 30.238 29.700 -0.434 0.000 1.010 201 E HN -0.409 8.184 8.360 0.476 0.053 0.458 202 F N 4.379 124.226 119.950 -0.171 0.000 2.291 202 F HA 0.348 5.163 4.527 0.084 -0.238 0.368 202 F C -0.485 175.253 175.800 -0.103 0.000 1.085 202 F CA -1.589 56.385 58.000 -0.045 0.000 1.165 202 F CB 0.563 39.555 39.000 -0.012 0.000 1.429 202 F HN 0.220 8.495 8.300 -0.040 0.000 0.503 203 W N 6.431 127.626 121.300 -0.175 0.000 2.184 203 W HA 0.096 4.905 4.660 0.022 -0.136 0.338 203 W C -0.203 176.267 176.519 -0.083 0.000 1.257 203 W CA -0.399 56.908 57.345 -0.063 0.000 1.243 203 W CB 0.894 30.323 29.460 -0.050 0.000 1.122 203 W HN -0.229 7.951 8.180 0.000 0.000 0.585 204 T N -4.373 110.332 114.554 0.252 0.000 2.906 204 T HA 0.407 4.756 4.350 -0.001 0.000 0.295 204 T C 0.209 174.969 174.700 0.099 0.000 1.061 204 T CA -2.018 60.136 62.100 0.090 0.000 1.000 204 T CB 2.679 71.603 68.868 0.092 0.000 1.103 204 T HN 0.472 8.914 8.240 0.337 0.000 0.486 205 T N 0.633 115.169 114.554 -0.029 0.000 2.732 205 T HA -0.264 4.162 4.350 0.127 0.000 0.261 205 T C 0.052 174.824 174.700 0.121 0.000 1.040 205 T CA 2.052 64.183 62.100 0.052 0.000 1.145 205 T CB 0.425 69.299 68.868 0.010 0.000 0.866 205 T HN 0.173 8.300 8.240 -0.188 0.000 0.427 206 H N -2.134 117.005 119.070 0.115 0.000 2.703 206 H HA -0.004 4.612 4.556 0.101 0.000 0.377 206 H C 1.434 176.817 175.328 0.091 0.000 1.392 206 H CA -2.033 54.074 56.048 0.098 0.000 1.458 206 H CB 0.152 29.959 29.762 0.074 0.000 1.529 206 H HN -0.500 7.617 8.280 -0.273 0.000 0.619 207 S N 1.528 117.369 115.700 0.234 0.000 2.368 207 S HA -0.442 3.983 4.470 -0.076 0.000 0.226 207 S C 1.244 175.873 174.600 0.049 0.000 1.044 207 S CA 3.033 61.201 58.200 -0.054 0.000 1.062 207 S CB -0.477 62.508 63.200 -0.358 0.000 0.931 207 S HN 0.522 8.948 8.310 0.194 0.000 0.440 208 G N 1.255 110.119 108.800 0.108 0.000 2.684 208 G HA2 -0.372 3.599 3.960 0.019 0.000 0.358 208 G HA3 -0.372 3.880 3.960 0.487 0.000 0.358 208 G C -0.043 174.912 174.900 0.092 0.000 1.164 208 G CA 1.100 46.310 45.100 0.184 0.000 0.935 208 G HN -0.323 7.932 8.290 -0.058 0.000 0.574 209 G N 2.738 111.618 108.800 0.133 0.000 2.598 209 G HA2 0.247 4.220 3.960 0.022 0.000 0.225 209 G HA3 0.247 4.229 3.960 0.036 0.000 0.225 209 G C -1.372 173.542 174.900 0.022 0.000 1.631 209 G CA 0.104 45.232 45.100 0.047 0.000 0.821 209 G HN -0.107 8.310 8.290 0.211 0.000 0.610 210 T N 3.116 117.649 114.554 -0.036 0.000 2.829 210 T HA 0.401 4.815 4.350 0.106 0.000 0.280 210 T C -1.775 173.087 174.700 0.270 0.000 0.999 210 T CA -1.003 61.083 62.100 -0.024 0.000 0.983 210 T CB 1.980 70.538 68.868 -0.516 0.000 0.968 210 T HN -0.449 7.763 8.240 -0.046 0.000 0.446 211 N N 5.867 124.828 118.700 0.435 0.000 2.422 211 N HA 0.368 5.585 4.740 0.384 -0.247 0.264 211 N C 0.645 176.449 175.510 0.491 0.000 1.063 211 N CA -0.485 52.834 53.050 0.449 0.000 0.959 211 N CB 1.865 40.615 38.487 0.439 0.000 1.087 211 N HN -0.167 8.534 8.380 0.536 0.000 0.483 212 L N 6.902 128.356 121.223 0.386 0.000 1.971 212 L HA -0.324 3.813 4.340 -0.338 0.000 0.215 212 L C 0.789 177.611 176.870 -0.080 0.000 1.072 212 L CA 3.467 58.297 54.840 -0.016 0.000 0.758 212 L CB -0.813 41.202 42.059 -0.074 0.000 0.889 212 L HN -0.070 8.384 8.230 0.372 0.000 0.433 213 F N -2.250 117.678 119.950 -0.036 0.000 2.087 213 F HA -0.344 4.130 4.527 -0.089 0.000 0.299 213 F C 1.271 177.070 175.800 -0.001 0.000 1.100 213 F CA 3.201 61.176 58.000 -0.041 0.000 1.226 213 F CB -0.364 38.627 39.000 -0.014 0.000 0.983 213 F HN -0.012 8.474 8.300 0.310 0.000 0.479 214 L N -2.189 119.145 121.223 0.185 0.000 1.976 214 L HA -0.474 3.886 4.340 0.033 0.000 0.209 214 L C 1.484 178.402 176.870 0.079 0.000 1.071 214 L CA 3.482 58.426 54.840 0.173 0.000 0.746 214 L CB -0.278 42.052 42.059 0.451 0.000 0.890 214 L HN -0.383 8.344 8.230 0.430 -0.238 0.432 215 T N 0.846 115.483 114.554 0.137 0.000 2.720 215 T HA -0.453 3.980 4.350 0.138 0.000 0.268 215 T C 1.660 176.247 174.700 -0.188 0.000 1.037 215 T CA 4.691 66.805 62.100 0.023 0.000 1.144 215 T CB -0.716 68.224 68.868 0.119 0.000 0.864 215 T HN -0.426 7.962 8.240 0.246 0.000 0.444 216 A N 1.207 123.796 122.820 -0.385 0.000 1.873 216 A HA -0.347 3.750 4.320 -0.371 0.000 0.218 216 A C 1.785 179.269 177.584 -0.167 0.000 1.193 216 A CA 3.203 55.026 52.037 -0.358 0.000 0.629 216 A CB -1.014 17.767 19.000 -0.366 0.000 0.826 216 A HN 0.246 8.151 8.150 -0.403 0.004 0.447 217 V N -0.819 118.931 119.914 -0.273 0.000 2.250 217 V HA -0.633 3.450 4.120 -0.061 0.000 0.250 217 V C 1.674 177.922 176.094 0.256 0.000 1.060 217 V CA 5.263 67.503 62.300 -0.100 0.000 1.030 217 V CB -0.492 31.104 31.823 -0.378 0.000 0.643 217 V HN 0.069 7.969 8.190 -0.484 0.000 0.445 218 H N 0.546 119.634 119.070 0.031 0.000 2.251 218 H HA -0.461 4.082 4.556 -0.022 0.000 0.294 218 H C 2.374 177.542 175.328 -0.266 0.000 1.078 218 H CA 3.053 59.065 56.048 -0.059 0.000 1.246 218 H CB 0.315 30.075 29.762 -0.003 0.000 1.358 218 H HN -0.727 7.646 8.280 0.155 0.000 0.488 219 E N -1.809 118.379 120.200 -0.020 0.000 2.110 219 E HA -0.277 4.036 4.350 -0.062 0.000 0.193 219 E C 2.728 179.306 176.600 -0.038 0.000 0.988 219 E CA 2.143 58.522 56.400 -0.035 0.000 0.804 219 E CB -0.627 29.138 29.700 0.108 0.000 0.745 219 E HN 0.072 8.410 8.360 -0.036 0.000 0.458 220 I N 0.083 120.625 120.570 -0.046 0.000 2.353 220 I HA -0.338 3.712 4.170 -0.200 0.000 0.248 220 I C 2.048 178.016 176.117 -0.249 0.000 1.119 220 I CA 2.322 63.515 61.300 -0.178 0.000 1.417 220 I CB -0.653 37.162 38.000 -0.309 0.000 1.078 220 I HN 0.667 8.759 8.210 0.003 0.120 0.421 221 G N 0.030 108.645 108.800 -0.307 0.000 2.476 221 G HA2 -0.393 2.905 3.960 -1.104 0.000 0.218 221 G HA3 -0.393 3.131 3.960 -0.728 0.000 0.218 221 G C 1.359 176.021 174.900 -0.397 0.000 1.164 221 G CA 2.622 47.311 45.100 -0.685 0.000 0.768 221 G HN 0.484 8.741 8.290 -0.056 0.000 0.560 222 H N 2.699 121.619 119.070 -0.250 0.000 2.319 222 H HA -0.221 4.155 4.556 -0.300 0.000 0.297 222 H C 2.681 177.891 175.328 -0.196 0.000 1.097 222 H CA 1.210 57.109 56.048 -0.248 0.000 1.285 222 H CB -0.647 28.962 29.762 -0.254 0.000 1.368 222 H HN -0.137 7.874 8.280 -0.310 0.082 0.495 223 S N -0.755 114.917 115.700 -0.046 0.000 2.365 223 S HA -0.338 4.305 4.470 0.001 -0.172 0.225 223 S C 2.692 177.230 174.600 -0.103 0.000 1.039 223 S CA 3.350 61.518 58.200 -0.054 0.000 1.033 223 S CB -0.192 62.968 63.200 -0.067 0.000 0.887 223 S HN -0.214 7.881 8.310 -0.063 0.177 0.447 224 L N -1.833 119.265 121.223 -0.207 0.000 1.989 224 L HA -0.368 3.828 4.340 -0.240 0.000 0.211 224 L C 0.386 177.149 176.870 -0.177 0.000 1.071 224 L CA 2.461 57.150 54.840 -0.251 0.000 0.749 224 L CB 0.523 42.354 42.059 -0.381 0.000 0.890 224 L HN -0.133 7.861 8.230 -0.262 0.079 0.431 225 G N -6.178 102.517 108.800 -0.175 0.000 2.556 225 G HA2 -0.135 3.881 3.960 -0.075 0.000 0.231 225 G HA3 -0.135 3.762 3.960 -0.105 0.000 0.231 225 G C -1.640 173.179 174.900 -0.134 0.000 1.687 225 G CA -0.671 44.358 45.100 -0.118 0.000 0.917 225 G HN -0.382 7.777 8.290 -0.218 0.000 0.492 226 L N 1.135 122.274 121.223 -0.140 0.000 2.280 226 L HA 0.231 4.474 4.340 -0.162 0.000 0.287 226 L C -0.681 176.128 176.870 -0.102 0.000 1.023 226 L CA -1.103 53.644 54.840 -0.155 0.000 0.819 226 L CB 1.729 43.618 42.059 -0.282 0.000 1.212 226 L HN -0.715 7.443 8.230 -0.120 0.000 0.420 227 G N 2.392 111.136 108.800 -0.094 0.000 2.494 227 G HA2 -0.049 3.867 3.960 -0.072 0.000 0.297 227 G HA3 -0.049 3.901 3.960 -0.015 0.000 0.297 227 G C -0.698 174.212 174.900 0.017 0.000 0.971 227 G CA -0.451 44.622 45.100 -0.045 0.000 1.378 227 G HN 0.418 8.653 8.290 -0.092 0.000 0.456 228 H N 3.524 122.628 119.070 0.056 0.000 2.750 228 H HA -0.517 4.284 4.556 0.035 -0.224 0.236 228 H C -0.276 175.063 175.328 0.017 0.000 0.693 228 H CA 0.408 56.487 56.048 0.053 0.000 1.469 228 H CB -0.069 29.739 29.762 0.077 0.000 1.285 228 H HN -0.311 7.807 8.280 -0.270 0.000 0.448 229 S N 1.699 117.466 115.700 0.112 0.000 2.641 229 S HA -0.033 4.469 4.470 0.054 0.000 0.261 229 S C 0.353 175.033 174.600 0.134 0.000 1.257 229 S CA 1.049 59.296 58.200 0.079 0.000 0.983 229 S CB 0.955 64.166 63.200 0.017 0.000 0.990 229 S HN -0.036 8.200 8.310 0.059 0.110 0.572 230 S N -1.697 114.063 115.700 0.100 0.000 2.977 230 S HA 0.192 4.746 4.470 0.140 0.000 0.250 230 S C -1.552 173.109 174.600 0.102 0.000 1.005 230 S CA 0.102 58.366 58.200 0.107 0.000 1.081 230 S CB 0.997 64.237 63.200 0.065 0.000 1.018 230 S HN 0.429 8.776 8.310 0.061 0.000 0.539 231 D N 1.115 121.574 120.400 0.098 0.000 2.646 231 D HA 0.394 5.070 4.640 0.059 0.000 0.245 231 D C -1.787 174.530 176.300 0.029 0.000 1.099 231 D CA -3.384 50.643 54.000 0.045 0.000 0.849 231 D CB 3.062 43.852 40.800 -0.016 0.000 1.448 231 D HN -0.573 7.858 8.370 0.101 0.000 0.489 232 P HA 0.126 4.775 4.420 0.382 0.000 0.235 232 P C -0.265 176.940 177.300 -0.160 0.000 1.177 232 P CA 0.842 64.006 63.100 0.106 0.000 0.785 232 P CB 1.024 32.832 31.700 0.181 0.000 0.885 233 K N -1.853 118.446 120.400 -0.168 0.000 2.186 233 K HA -0.077 4.148 4.320 -0.159 0.000 0.202 233 K C 0.699 177.124 176.600 -0.292 0.000 1.052 233 K CA 0.670 56.846 56.287 -0.185 0.000 0.965 233 K CB 0.354 32.790 32.500 -0.107 0.000 0.746 233 K HN -0.061 8.370 8.250 -0.109 -0.246 0.457 234 A N -0.013 122.609 122.820 -0.329 0.000 2.483 234 A HA -0.231 4.009 4.320 -0.199 -0.039 0.238 234 A C -0.278 176.896 177.584 -0.685 0.000 1.070 234 A CA 1.116 52.948 52.037 -0.342 0.000 0.770 234 A CB 0.306 19.175 19.000 -0.219 0.000 1.008 234 A HN -0.261 8.059 8.150 -0.271 -0.333 0.497 235 V N 2.121 121.824 119.914 -0.352 0.000 3.307 235 V HA -0.169 3.674 4.120 -0.461 0.000 0.253 235 V C 0.765 176.810 176.094 -0.081 0.000 1.149 235 V CA 2.449 64.605 62.300 -0.240 0.000 1.112 235 V CB 0.401 32.223 31.823 -0.002 0.000 0.777 235 V HN 0.624 9.015 8.190 -0.129 -0.278 0.464 236 M N -2.539 116.998 119.600 -0.106 0.000 2.446 236 M HA -0.244 3.974 4.480 -0.436 0.000 0.263 236 M C 0.203 176.365 176.300 -0.231 0.000 1.066 236 M CA -0.554 54.593 55.300 -0.255 0.000 1.087 236 M CB -0.909 31.572 32.600 -0.198 0.000 1.406 236 M HN -0.332 8.273 8.290 -0.069 -0.356 0.459 237 F N -2.691 117.149 119.950 -0.183 0.000 2.633 237 F HA 0.057 4.784 4.527 0.022 -0.186 0.338 237 F C -0.754 175.080 175.800 0.057 0.000 1.206 237 F CA -3.776 54.206 58.000 -0.030 0.000 1.378 237 F CB -2.382 36.635 39.000 0.028 0.000 1.116 237 F HN -0.346 7.918 8.300 0.029 0.053 0.615 238 P HA -0.020 4.760 4.420 0.599 0.000 0.229 238 P C -0.598 176.693 177.300 -0.014 0.000 1.160 238 P CA 0.999 64.216 63.100 0.195 0.000 0.777 238 P CB 0.801 32.413 31.700 -0.146 0.000 0.814 239 T N -2.431 111.827 114.554 -0.493 0.000 2.729 239 T HA -0.012 4.140 4.350 -0.329 0.000 0.298 239 T C -1.952 172.290 174.700 -0.764 0.000 1.013 239 T CA -0.486 61.170 62.100 -0.739 0.000 0.957 239 T CB 1.108 69.429 68.868 -0.911 0.000 1.130 239 T HN -0.494 7.356 8.240 -0.570 0.048 0.526 240 Y N -1.559 118.423 120.300 -0.529 0.000 2.477 240 Y HA 0.040 4.651 4.550 0.100 0.000 0.347 240 Y C -2.109 173.854 175.900 0.105 0.000 0.981 240 Y CA -1.271 56.778 58.100 -0.086 0.000 1.033 240 Y CB 2.751 41.217 38.460 0.010 0.000 1.245 240 Y HN -0.196 7.957 8.280 -0.212 0.000 0.455 241 K N 7.747 128.113 120.400 -0.056 0.000 2.565 241 K HA 0.032 4.281 4.320 -0.120 0.000 0.251 241 K C -2.544 173.920 176.600 -0.225 0.000 0.956 241 K CA -0.865 55.387 56.287 -0.059 0.000 0.809 241 K CB 2.126 34.793 32.500 0.278 0.000 1.267 241 K HN 0.183 8.408 8.250 -0.041 0.000 0.438 242 Y N 5.835 125.916 120.300 -0.366 0.000 2.650 242 Y HA -0.184 4.186 4.550 -0.299 0.000 0.331 242 Y C -1.204 174.655 175.900 -0.068 0.000 1.165 242 Y CA 0.113 58.080 58.100 -0.221 0.000 1.473 242 Y CB 0.426 38.825 38.460 -0.100 0.000 1.224 242 Y HN -0.008 8.241 8.280 -0.051 0.000 0.533 243 V N 3.941 123.802 119.914 -0.087 0.000 2.628 243 V HA 0.225 4.190 4.120 -0.258 0.000 0.306 243 V C -1.226 174.735 176.094 -0.220 0.000 1.045 243 V CA -2.119 60.080 62.300 -0.169 0.000 0.905 243 V CB 3.243 35.072 31.823 0.010 0.000 0.997 243 V HN -0.266 8.039 8.190 0.191 0.000 0.436 244 D N 5.027 125.280 120.400 -0.244 0.000 2.346 244 D HA 0.060 4.595 4.640 -0.175 0.000 0.260 244 D C 0.645 176.942 176.300 -0.005 0.000 1.252 244 D CA 0.979 54.890 54.000 -0.148 0.000 0.895 244 D CB 0.383 41.102 40.800 -0.136 0.000 1.097 244 D HN 0.156 8.387 8.370 -0.233 0.000 0.489 245 I N 3.659 124.229 120.570 -0.000 0.000 3.083 245 I HA -0.473 3.677 4.170 -0.032 0.000 0.273 245 I C -0.174 175.937 176.117 -0.010 0.000 1.297 245 I CA 1.603 62.849 61.300 -0.089 0.000 1.452 245 I CB -0.626 37.170 38.000 -0.340 0.000 1.078 245 I HN 0.314 8.536 8.210 0.019 0.000 0.484 246 N N 0.550 119.259 118.700 0.014 0.000 2.047 246 N HA -0.128 4.633 4.740 0.035 0.000 0.193 246 N C 0.937 176.485 175.510 0.064 0.000 1.055 246 N CA 2.436 55.505 53.050 0.032 0.000 0.847 246 N CB -0.309 38.183 38.487 0.008 0.000 1.038 246 N HN -0.063 8.249 8.380 -0.002 0.066 0.427 247 T N -0.514 114.055 114.554 0.024 0.000 2.720 247 T HA -0.235 4.100 4.350 -0.025 0.000 0.268 247 T C -0.064 174.622 174.700 -0.022 0.000 1.037 247 T CA 1.395 63.487 62.100 -0.012 0.000 1.144 247 T CB 0.364 69.206 68.868 -0.044 0.000 0.864 247 T HN -0.420 7.819 8.240 -0.001 0.000 0.444 248 F N 0.583 120.496 119.950 -0.062 0.000 2.221 248 F HA -0.387 4.132 4.527 -0.014 0.000 0.229 248 F C -1.902 173.864 175.800 -0.056 0.000 1.032 248 F CA 0.798 58.770 58.000 -0.047 0.000 0.913 248 F CB -1.392 37.567 39.000 -0.069 0.000 1.124 248 F HN -0.189 8.187 8.300 0.126 0.000 0.788 249 R N 5.067 125.321 120.500 -0.410 0.000 2.756 249 R HA 0.271 4.174 4.340 -0.727 0.000 0.273 249 R C -2.302 173.840 176.300 -0.264 0.000 1.030 249 R CA -1.569 54.249 56.100 -0.470 0.000 0.887 249 R CB 1.665 31.748 30.300 -0.361 0.000 1.274 249 R HN -0.196 7.988 8.270 -0.142 0.000 0.461 250 L N -0.908 120.168 121.223 -0.246 0.000 2.352 250 L HA 0.340 4.582 4.340 -0.165 0.000 0.269 250 L C 0.162 176.974 176.870 -0.098 0.000 1.034 250 L CA -1.178 53.563 54.840 -0.166 0.000 0.806 250 L CB 1.060 43.031 42.059 -0.146 0.000 1.244 250 L HN 0.130 8.203 8.230 -0.262 0.000 0.447 251 S N 0.311 115.972 115.700 -0.064 0.000 2.601 251 S HA 0.020 4.449 4.470 -0.069 0.000 0.271 251 S C 1.154 175.739 174.600 -0.026 0.000 1.305 251 S CA -0.120 58.045 58.200 -0.058 0.000 1.022 251 S CB 1.847 65.001 63.200 -0.077 0.000 0.940 251 S HN 0.113 8.392 8.310 -0.050 0.000 0.525 252 A N 4.773 127.576 122.820 -0.029 0.000 1.892 252 A HA -0.409 3.905 4.320 -0.010 0.000 0.218 252 A C 1.869 179.450 177.584 -0.006 0.000 1.188 252 A CA 3.408 55.436 52.037 -0.015 0.000 0.631 252 A CB -0.727 18.261 19.000 -0.019 0.000 0.822 252 A HN 0.664 8.791 8.150 -0.039 0.000 0.447 253 D N -2.588 117.804 120.400 -0.014 0.000 2.127 253 D HA -0.334 4.301 4.640 -0.008 0.000 0.190 253 D C 1.531 177.829 176.300 -0.003 0.000 1.000 253 D CA 4.260 58.253 54.000 -0.012 0.000 0.839 253 D CB -0.174 40.613 40.800 -0.022 0.000 0.955 253 D HN 0.098 8.454 8.370 -0.023 0.000 0.446 254 D N -0.699 119.704 120.400 0.005 0.000 2.104 254 D HA -0.299 4.345 4.640 0.006 0.000 0.194 254 D C 2.286 178.631 176.300 0.075 0.000 0.994 254 D CA 2.964 56.989 54.000 0.043 0.000 0.830 254 D CB -0.233 40.625 40.800 0.097 0.000 0.959 254 D HN -0.060 8.246 8.370 -0.011 0.058 0.452 255 I N -1.060 119.562 120.570 0.087 0.000 2.248 255 I HA -0.559 3.702 4.170 0.153 0.000 0.248 255 I C 1.956 178.099 176.117 0.043 0.000 1.107 255 I CA 3.780 65.133 61.300 0.088 0.000 1.373 255 I CB -0.262 37.773 38.000 0.059 0.000 1.055 255 I HN 0.353 8.494 8.210 0.062 0.106 0.418 256 R N -1.302 119.208 120.500 0.018 0.000 2.062 256 R HA -0.309 4.037 4.340 0.010 0.000 0.231 256 R C 2.400 178.691 176.300 -0.014 0.000 1.136 256 R CA 3.598 59.700 56.100 0.004 0.000 0.948 256 R CB -0.468 29.831 30.300 -0.001 0.000 0.845 256 R HN -0.262 7.898 8.270 0.015 0.120 0.430 257 G N -0.722 108.061 108.800 -0.029 0.000 2.553 257 G HA2 -0.289 3.635 3.960 -0.061 0.000 0.218 257 G HA3 -0.289 3.622 3.960 -0.082 0.000 0.218 257 G C 1.486 176.325 174.900 -0.102 0.000 1.195 257 G CA 2.121 47.181 45.100 -0.068 0.000 0.779 257 G HN -0.439 7.840 8.290 -0.018 0.000 0.577 258 I N -1.296 119.206 120.570 -0.113 0.000 2.226 258 I HA -0.401 3.616 4.170 -0.254 0.000 0.245 258 I C 1.925 178.005 176.117 -0.062 0.000 1.100 258 I CA 2.409 63.616 61.300 -0.156 0.000 1.374 258 I CB -0.665 37.239 38.000 -0.161 0.000 1.057 258 I HN -0.057 8.110 8.210 -0.072 0.000 0.413 259 Q N 0.460 120.257 119.800 -0.005 0.000 2.226 259 Q HA -0.368 3.993 4.340 0.036 0.000 0.204 259 Q C 2.753 178.762 176.000 0.014 0.000 0.975 259 Q CA 3.009 58.825 55.803 0.021 0.000 0.866 259 Q CB -0.760 28.000 28.738 0.036 0.000 0.915 259 Q HN 0.073 8.347 8.270 0.006 0.000 0.440 260 S N 0.259 115.945 115.700 -0.023 0.000 2.537 260 S HA -0.192 4.282 4.470 -0.029 -0.021 0.240 260 S C 0.779 175.330 174.600 -0.082 0.000 0.981 260 S CA 2.106 60.277 58.200 -0.049 0.000 0.948 260 S CB -0.298 62.865 63.200 -0.063 0.000 0.759 260 S HN -0.316 7.848 8.310 -0.034 0.125 0.531 261 L N -0.442 120.736 121.223 -0.075 0.000 2.642 261 L HA -0.237 4.030 4.340 -0.122 0.000 0.236 261 L C 0.902 177.731 176.870 -0.068 0.000 1.169 261 L CA 1.561 56.346 54.840 -0.091 0.000 0.851 261 L CB -0.621 41.379 42.059 -0.100 0.000 0.968 261 L HN -0.357 7.651 8.230 -0.059 0.187 0.453 262 Y N -1.396 118.853 120.300 -0.084 0.000 2.153 262 Y HA -0.285 4.193 4.550 -0.119 0.000 0.289 262 Y C 0.803 176.641 175.900 -0.104 0.000 1.127 262 Y CA 1.318 59.356 58.100 -0.103 0.000 1.131 262 Y CB 0.285 38.682 38.460 -0.104 0.000 0.995 262 Y HN -0.796 7.423 8.280 0.017 0.071 0.505 263 G N 0.000 108.272 108.800 -0.880 0.000 5.446 263 G HA2 0.000 nan 3.960 nan 0.000 0.244 263 G HA3 0.000 2.996 3.960 -1.606 0.000 0.244 263 G CA 0.000 44.588 45.100 -0.853 0.000 0.502 263 G HN 0.000 7.865 8.290 -0.708 0.000 0.925