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 2jt5_1_A DATA FIRST_RESID 88 DATA SEQUENCE GIPKWRKTHL TYRIVNYTPD LPKDAVDSAV EKALKVWEEV TPLTFSRLYE DATA SEQUENCE GEADIMISFA VREHGDFYPF DGPGNVLAHA YAPGPGINGD AHFDDDEQWT DATA SEQUENCE KDTTGTNLFL VAAHEIGHSL GLFHSANTEA LMYPLYHSLT DLTRFRLSQD DATA SEQUENCE DINGIQSLYG P 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 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.850 3.960 -0.183 0.000 0.244 88 G C 0.000 174.844 174.900 -0.093 0.000 0.946 88 G CA 0.000 45.019 45.100 -0.135 0.000 0.502 89 I N 2.258 122.791 120.570 -0.063 0.000 2.700 89 I HA 0.365 4.513 4.170 -0.037 0.000 0.272 89 I C -2.323 173.768 176.117 -0.043 0.000 1.293 89 I CA -3.083 58.188 61.300 -0.049 0.000 0.989 89 I CB 2.899 40.861 38.000 -0.063 0.000 1.301 89 I HN 0.057 8.130 8.210 -0.060 0.101 0.525 90 P HA 0.269 4.671 4.420 -0.030 0.000 0.312 90 P C -0.120 177.140 177.300 -0.067 0.000 1.308 90 P CA -1.012 62.089 63.100 0.002 0.000 0.743 90 P CB 1.117 32.882 31.700 0.108 0.000 1.364 91 K N -0.325 120.042 120.400 -0.055 0.000 2.315 91 K HA -0.121 4.069 4.320 -0.218 0.000 0.281 91 K C 0.882 177.541 176.600 0.098 0.000 1.086 91 K CA 0.367 56.626 56.287 -0.046 0.000 1.042 91 K CB -2.181 30.370 32.500 0.085 0.000 0.949 91 K HN 0.314 8.541 8.250 -0.039 0.000 0.450 92 W N 1.591 122.871 121.300 -0.033 0.000 5.271 92 W HA -0.386 4.261 4.660 -0.021 0.000 0.364 92 W C -0.836 175.660 176.519 -0.038 0.000 1.342 92 W CA 0.969 58.296 57.345 -0.030 0.000 0.899 92 W CB -2.001 27.441 29.460 -0.030 0.000 2.450 92 W HN 0.485 8.339 8.180 -0.544 0.000 1.508 93 R N -8.251 112.300 120.500 0.085 0.000 3.951 93 R HA -0.412 3.955 4.340 0.045 0.000 0.352 93 R C -0.904 175.409 176.300 0.021 0.000 1.178 93 R CA 0.955 57.088 56.100 0.055 0.000 0.949 93 R CB -2.477 27.858 30.300 0.058 0.000 1.452 93 R HN -0.179 7.974 8.270 0.018 0.128 0.540 94 K N -0.686 119.703 120.400 -0.019 0.000 2.248 94 K HA 0.113 4.283 4.320 -0.251 0.000 0.281 94 K C -0.370 176.057 176.600 -0.289 0.000 1.054 94 K CA -0.212 55.950 56.287 -0.208 0.000 0.903 94 K CB 0.359 32.721 32.500 -0.231 0.000 1.077 94 K HN -0.123 7.980 8.250 0.043 0.174 0.474 95 T N 2.919 117.249 114.554 -0.373 0.000 3.014 95 T HA -0.147 3.835 4.350 -0.613 0.000 0.263 95 T C -0.664 173.732 174.700 -0.507 0.000 1.078 95 T CA 2.529 64.361 62.100 -0.446 0.000 1.135 95 T CB 0.441 69.186 68.868 -0.204 0.000 0.895 95 T HN 0.475 8.490 8.240 -0.374 0.000 0.480 96 H N -0.768 118.147 119.070 -0.258 0.000 2.541 96 H HA 0.798 5.357 4.556 -0.417 -0.253 0.316 96 H C -0.676 174.542 175.328 -0.183 0.000 1.043 96 H CA -2.682 53.208 56.048 -0.265 0.000 1.232 96 H CB 0.129 29.805 29.762 -0.143 0.000 1.406 96 H HN -0.653 7.006 8.280 -0.982 0.032 0.469 97 L N 5.579 126.729 121.223 -0.120 0.000 2.365 97 L HA 0.392 4.972 4.340 0.123 -0.166 0.273 97 L C -0.614 176.446 176.870 0.317 0.000 1.000 97 L CA -0.842 54.073 54.840 0.126 0.000 0.819 97 L CB 3.944 46.142 42.059 0.231 0.000 1.284 97 L HN 0.736 8.723 8.230 -0.406 0.000 0.418 98 T N 0.589 115.289 114.554 0.243 0.000 2.867 98 T HA 0.598 5.220 4.350 0.231 -0.133 0.282 98 T C -0.925 173.906 174.700 0.219 0.000 1.000 98 T CA -1.640 60.579 62.100 0.199 0.000 1.042 98 T CB 1.638 70.555 68.868 0.081 0.000 0.973 98 T HN 0.126 8.743 8.240 0.188 -0.264 0.465 99 Y N 1.331 121.678 120.300 0.077 0.000 2.485 99 Y HA 0.967 5.714 4.550 0.005 -0.194 0.345 99 Y C -2.856 173.009 175.900 -0.060 0.000 0.998 99 Y CA -2.978 55.124 58.100 0.004 0.000 1.059 99 Y CB 3.568 42.013 38.460 -0.026 0.000 1.234 99 Y HN 0.947 9.243 8.280 0.027 0.000 0.461 100 R N 2.362 122.850 120.500 -0.020 0.000 2.561 100 R HA 0.651 4.886 4.340 -0.432 -0.154 0.297 100 R C -1.795 174.401 176.300 -0.173 0.000 0.969 100 R CA -2.290 53.668 56.100 -0.238 0.000 0.879 100 R CB 4.571 34.737 30.300 -0.224 0.000 1.178 100 R HN 0.897 9.233 8.270 0.110 0.000 0.445 101 I N 6.497 126.851 120.570 -0.360 0.000 2.322 101 I HA -0.060 4.064 4.170 -0.076 0.000 0.292 101 I C -0.851 175.126 176.117 -0.233 0.000 1.060 101 I CA 0.805 61.981 61.300 -0.207 0.000 1.309 101 I CB -0.402 37.548 38.000 -0.083 0.000 1.415 101 I HN 0.469 8.302 8.210 -0.628 0.000 0.492 102 V N 4.448 124.312 119.914 -0.084 0.000 3.078 102 V HA 0.096 4.266 4.120 0.083 0.000 0.344 102 V C -1.719 174.444 176.094 0.115 0.000 1.409 102 V CA -0.800 61.522 62.300 0.036 0.000 1.146 102 V CB -0.516 31.330 31.823 0.038 0.000 1.126 102 V HN 0.979 9.028 8.190 -0.075 0.096 0.513 103 N N 0.446 119.130 118.700 -0.026 0.000 2.509 103 N HA 0.137 4.803 4.740 -0.123 0.000 0.280 103 N C -1.999 173.349 175.510 -0.270 0.000 1.306 103 N CA -1.021 51.919 53.050 -0.183 0.000 0.782 103 N CB 2.968 41.299 38.487 -0.260 0.000 1.493 103 N HN -0.843 7.436 8.380 -0.059 0.065 0.498 104 Y N -5.034 115.146 120.300 -0.201 0.000 3.008 104 Y HA 0.386 4.811 4.550 -0.209 0.000 0.306 104 Y C -2.545 173.222 175.900 -0.222 0.000 1.643 104 Y CA -1.513 56.455 58.100 -0.219 0.000 1.087 104 Y CB 0.192 38.531 38.460 -0.201 0.000 1.760 104 Y HN 0.032 7.864 8.280 -0.748 0.000 0.438 105 T N -0.018 114.677 114.554 0.235 0.000 3.011 105 T HA 0.493 4.998 4.350 0.258 0.000 0.303 105 T C -1.246 173.556 174.700 0.170 0.000 0.997 105 T CA -3.803 58.419 62.100 0.203 0.000 1.007 105 T CB 2.046 71.003 68.868 0.148 0.000 1.017 105 T HN 0.073 8.445 8.240 0.221 0.000 0.443 106 P HA 0.131 4.537 4.420 -0.024 0.000 0.227 106 P C -0.442 176.902 177.300 0.072 0.000 1.161 106 P CA 1.318 64.465 63.100 0.079 0.000 0.788 106 P CB 0.466 32.233 31.700 0.111 0.000 0.822 107 D N -1.324 119.152 120.400 0.127 0.000 2.232 107 D HA -0.030 4.651 4.640 0.068 0.000 0.220 107 D C 0.481 176.828 176.300 0.078 0.000 0.982 107 D CA 1.446 55.505 54.000 0.098 0.000 0.892 107 D CB 1.543 42.417 40.800 0.123 0.000 1.040 107 D HN -0.461 7.989 8.370 0.197 0.039 0.463 108 L N -0.639 120.646 121.223 0.103 0.000 2.416 108 L HA 0.479 4.852 4.340 0.055 0.000 0.263 108 L C -1.585 175.311 176.870 0.044 0.000 1.065 108 L CA -2.101 52.783 54.840 0.074 0.000 0.798 108 L CB -0.016 42.102 42.059 0.098 0.000 1.267 108 L HN -0.429 7.893 8.230 0.153 0.000 0.467 109 P HA 0.058 4.474 4.420 -0.006 0.000 0.280 109 P C -0.049 177.254 177.300 0.005 0.000 1.278 109 P CA -0.336 62.767 63.100 0.006 0.000 0.787 109 P CB 0.839 32.540 31.700 0.002 0.000 1.163 110 K N -2.568 117.829 120.400 -0.005 0.000 2.305 110 K HA -0.210 4.111 4.320 0.003 0.000 0.199 110 K C 1.701 178.301 176.600 -0.000 0.000 1.047 110 K CA 2.552 58.839 56.287 -0.001 0.000 0.976 110 K CB -0.858 31.640 32.500 -0.003 0.000 0.765 110 K HN 0.275 8.518 8.250 -0.011 0.000 0.474 111 D N -0.913 119.485 120.400 -0.004 0.000 2.149 111 D HA -0.266 4.370 4.640 -0.006 0.000 0.198 111 D C 1.771 178.062 176.300 -0.015 0.000 0.990 111 D CA 3.506 57.500 54.000 -0.010 0.000 0.839 111 D CB -0.233 40.558 40.800 -0.014 0.000 0.948 111 D HN 0.226 8.569 8.370 -0.004 0.025 0.460 112 A N -0.610 122.208 122.820 -0.004 0.000 1.865 112 A HA -0.213 4.109 4.320 0.003 0.000 0.217 112 A C 2.267 179.842 177.584 -0.014 0.000 1.191 112 A CA 2.789 54.830 52.037 0.008 0.000 0.623 112 A CB -0.800 18.226 19.000 0.044 0.000 0.826 112 A HN 0.075 8.217 8.150 0.003 0.010 0.444 113 V N -1.972 117.917 119.914 -0.043 0.000 2.273 113 V HA -0.387 3.626 4.120 -0.179 0.000 0.242 113 V C 0.945 176.984 176.094 -0.091 0.000 1.035 113 V CA 2.981 65.207 62.300 -0.123 0.000 1.013 113 V CB 0.271 31.999 31.823 -0.159 0.000 0.652 113 V HN -0.746 7.431 8.190 -0.023 0.000 0.452 114 D N -0.687 119.696 120.400 -0.030 0.000 2.092 114 D HA -0.359 4.297 4.640 0.026 0.000 0.193 114 D C 1.844 178.157 176.300 0.021 0.000 0.994 114 D CA 3.910 57.921 54.000 0.018 0.000 0.828 114 D CB -0.013 40.817 40.800 0.050 0.000 0.963 114 D HN 0.204 8.563 8.370 -0.017 0.000 0.450 115 S N -0.018 115.683 115.700 0.001 0.000 2.402 115 S HA -0.322 4.154 4.470 0.010 0.000 0.229 115 S C 1.797 176.386 174.600 -0.018 0.000 1.021 115 S CA 3.265 61.456 58.200 -0.014 0.000 0.974 115 S CB -0.588 62.583 63.200 -0.048 0.000 0.800 115 S HN -0.494 7.812 8.310 -0.006 0.000 0.484 116 A N 1.950 124.769 122.820 -0.002 0.000 1.877 116 A HA -0.234 4.197 4.320 0.185 0.000 0.216 116 A C 2.041 179.677 177.584 0.087 0.000 1.186 116 A CA 3.034 55.134 52.037 0.105 0.000 0.620 116 A CB -0.968 18.095 19.000 0.103 0.000 0.822 116 A HN -0.649 7.389 8.150 -0.019 0.101 0.443 117 V N -0.885 119.008 119.914 -0.035 0.000 2.287 117 V HA -0.585 3.470 4.120 -0.108 0.000 0.248 117 V C 2.062 178.023 176.094 -0.222 0.000 1.053 117 V CA 5.491 67.713 62.300 -0.131 0.000 1.027 117 V CB -0.266 31.470 31.823 -0.144 0.000 0.646 117 V HN -0.084 8.071 8.190 -0.058 0.000 0.447 118 E N -0.463 119.676 120.200 -0.103 0.000 2.072 118 E HA -0.352 3.863 4.350 -0.226 0.000 0.191 118 E C 2.295 178.873 176.600 -0.037 0.000 0.985 118 E CA 3.496 59.854 56.400 -0.069 0.000 0.801 118 E CB -0.175 29.582 29.700 0.095 0.000 0.750 118 E HN -0.349 8.002 8.360 -0.016 0.000 0.452 119 K N -1.104 119.315 120.400 0.032 0.000 2.147 119 K HA -0.234 4.125 4.320 0.065 0.000 0.205 119 K C 2.482 179.195 176.600 0.188 0.000 1.049 119 K CA 2.334 58.690 56.287 0.115 0.000 0.936 119 K CB -0.272 32.275 32.500 0.078 0.000 0.722 119 K HN 0.292 8.441 8.250 0.028 0.119 0.446 120 A N -0.383 122.527 122.820 0.149 0.000 1.897 120 A HA -0.218 4.106 4.320 0.007 0.000 0.215 120 A C 1.896 179.442 177.584 -0.065 0.000 1.181 120 A CA 3.058 55.116 52.037 0.034 0.000 0.620 120 A CB -0.435 18.597 19.000 0.055 0.000 0.821 120 A HN 0.035 8.252 8.150 0.136 0.014 0.443 121 L N -1.626 119.493 121.223 -0.173 0.000 2.017 121 L HA -0.272 3.882 4.340 -0.310 0.000 0.208 121 L C 1.679 178.408 176.870 -0.235 0.000 1.073 121 L CA 2.834 57.461 54.840 -0.355 0.000 0.745 121 L CB -0.379 41.245 42.059 -0.725 0.000 0.894 121 L HN 0.179 8.179 8.230 -0.199 0.110 0.432 122 K N -2.701 117.636 120.400 -0.106 0.000 2.418 122 K HA -0.107 4.259 4.320 0.076 0.000 0.195 122 K C 1.977 178.583 176.600 0.011 0.000 1.035 122 K CA 2.065 58.362 56.287 0.017 0.000 1.003 122 K CB -0.627 31.905 32.500 0.053 0.000 0.793 122 K HN 0.384 8.454 8.250 -0.103 0.118 0.494 123 V N 0.681 120.540 119.914 -0.091 0.000 2.594 123 V HA -0.114 4.252 4.120 -0.115 -0.315 0.253 123 V C 0.930 176.839 176.094 -0.309 0.000 1.069 123 V CA 2.821 64.983 62.300 -0.230 0.000 1.082 123 V CB 0.167 31.771 31.823 -0.365 0.000 0.680 123 V HN -0.364 7.617 8.190 -0.095 0.153 0.469 124 W N -2.247 119.060 121.300 0.012 0.000 2.576 124 W HA -0.300 4.376 4.660 0.026 0.000 0.270 124 W C 1.404 177.987 176.519 0.108 0.000 1.255 124 W CA 2.791 60.161 57.345 0.043 0.000 1.314 124 W CB 0.173 29.653 29.460 0.034 0.000 1.101 124 W HN -0.686 7.437 8.180 -0.054 0.025 0.595 125 E N 1.567 121.957 120.200 0.317 0.000 2.150 125 E HA -0.251 4.437 4.350 0.320 -0.147 0.193 125 E C 1.249 177.951 176.600 0.170 0.000 0.985 125 E CA 2.811 59.377 56.400 0.277 0.000 0.814 125 E CB -0.175 29.692 29.700 0.278 0.000 0.752 125 E HN -0.378 8.008 8.360 0.252 0.126 0.466 126 E N -2.856 117.408 120.200 0.108 0.000 2.482 126 E HA -0.172 4.219 4.350 0.069 0.000 0.196 126 E C 0.658 177.293 176.600 0.058 0.000 1.047 126 E CA 1.713 58.150 56.400 0.061 0.000 0.869 126 E CB 0.045 29.754 29.700 0.016 0.000 0.836 126 E HN -0.073 8.328 8.360 0.088 0.012 0.520 127 V N -0.634 119.341 119.914 0.102 0.000 3.013 127 V HA 0.032 4.194 4.120 0.070 0.000 0.238 127 V C -0.064 176.128 176.094 0.162 0.000 1.161 127 V CA 1.461 63.831 62.300 0.116 0.000 1.170 127 V CB 1.941 33.843 31.823 0.132 0.000 0.917 127 V HN -0.598 7.472 8.190 0.146 0.208 0.478 128 T N -1.743 112.945 114.554 0.224 0.000 2.908 128 T HA 0.462 4.925 4.350 0.187 0.000 0.290 128 T C -1.841 172.998 174.700 0.232 0.000 1.034 128 T CA -3.258 58.981 62.100 0.232 0.000 1.010 128 T CB 0.920 69.954 68.868 0.277 0.000 1.068 128 T HN 0.135 8.412 8.240 0.265 0.122 0.481 129 P HA 0.043 4.554 4.420 0.152 0.000 0.238 129 P C -1.680 175.679 177.300 0.099 0.000 1.714 129 P CA -0.254 62.977 63.100 0.219 0.000 0.908 129 P CB -1.703 30.152 31.700 0.259 0.000 1.893 130 L N 0.172 121.384 121.223 -0.019 0.000 2.399 130 L HA 0.076 3.959 4.340 -0.761 0.000 0.266 130 L C 0.167 176.819 176.870 -0.363 0.000 1.114 130 L CA -0.563 54.050 54.840 -0.377 0.000 0.804 130 L CB 1.489 43.421 42.059 -0.211 0.000 1.146 130 L HN -0.161 8.048 8.230 0.124 0.096 0.451 131 T N 3.493 117.655 114.554 -0.653 0.000 2.824 131 T HA 0.348 4.601 4.350 -0.162 0.000 0.282 131 T C -1.537 172.781 174.700 -0.638 0.000 0.993 131 T CA -0.637 61.221 62.100 -0.403 0.000 0.967 131 T CB 1.543 70.302 68.868 -0.181 0.000 0.960 131 T HN 0.069 7.813 8.240 -0.827 0.000 0.441 132 F N 4.263 124.260 119.950 0.078 0.000 2.650 132 F HA 0.975 5.827 4.527 0.115 -0.256 0.320 132 F C -0.866 175.000 175.800 0.109 0.000 1.091 132 F CA -2.211 55.863 58.000 0.122 0.000 0.962 132 F CB 4.222 43.335 39.000 0.188 0.000 1.363 132 F HN 0.279 8.675 8.300 0.160 0.000 0.482 133 S N -0.204 115.684 115.700 0.314 0.000 2.572 133 S HA 0.210 4.748 4.470 0.112 0.000 0.274 133 S C -2.153 172.387 174.600 -0.101 0.000 1.150 133 S CA -0.418 57.846 58.200 0.107 0.000 0.944 133 S CB 2.668 65.895 63.200 0.046 0.000 1.071 133 S HN 0.354 8.908 8.310 0.406 0.000 0.479 134 R N 5.982 126.327 120.500 -0.258 0.000 2.229 134 R HA 0.768 4.638 4.340 -1.149 -0.219 0.328 134 R C -0.905 175.221 176.300 -0.291 0.000 1.009 134 R CA -0.710 55.002 56.100 -0.647 0.000 0.864 134 R CB 0.624 30.550 30.300 -0.623 0.000 1.085 134 R HN 0.351 8.560 8.270 -0.102 0.000 0.453 135 L N 3.706 124.760 121.223 -0.281 0.000 2.332 135 L HA 0.568 4.922 4.340 0.024 0.000 0.242 135 L C -1.776 175.050 176.870 -0.073 0.000 1.127 135 L CA -1.224 53.572 54.840 -0.073 0.000 0.948 135 L CB 1.657 43.689 42.059 -0.045 0.000 1.553 135 L HN 0.209 8.183 8.230 -0.427 0.000 0.419 136 Y N -3.145 117.118 120.300 -0.061 0.000 2.515 136 Y HA 0.080 4.611 4.550 -0.032 0.000 0.267 136 Y C 1.088 176.978 175.900 -0.016 0.000 1.058 136 Y CA 0.855 58.935 58.100 -0.033 0.000 1.231 136 Y CB 1.499 39.945 38.460 -0.023 0.000 1.350 136 Y HN 0.282 8.647 8.280 0.142 0.000 0.554 137 E N 1.048 121.310 120.200 0.103 0.000 2.365 137 E HA -0.333 4.055 4.350 0.064 0.000 0.252 137 E C 1.682 178.315 176.600 0.055 0.000 1.017 137 E CA 2.413 58.849 56.400 0.060 0.000 1.051 137 E CB -0.823 28.893 29.700 0.026 0.000 0.978 137 E HN 0.372 8.786 8.360 0.089 0.000 0.523 138 G N -1.705 107.112 108.800 0.029 0.000 2.920 138 G HA2 0.042 4.027 3.960 0.042 0.000 0.215 138 G HA3 0.042 4.015 3.960 0.022 0.000 0.215 138 G C -0.990 173.914 174.900 0.007 0.000 1.523 138 G CA -0.196 44.919 45.100 0.026 0.000 0.667 138 G HN -0.239 8.059 8.290 0.014 0.000 1.029 139 E N 0.404 120.602 120.200 -0.004 0.000 2.404 139 E HA 0.224 4.563 4.350 -0.019 0.000 0.298 139 E C -1.837 174.757 176.600 -0.009 0.000 0.908 139 E CA -0.268 56.126 56.400 -0.010 0.000 0.808 139 E CB 1.645 31.343 29.700 -0.005 0.000 1.380 139 E HN -0.276 8.084 8.360 -0.001 0.000 0.392 140 A N 5.287 128.098 122.820 -0.014 0.000 2.246 140 A HA -0.019 4.305 4.320 0.007 0.000 0.291 140 A C -0.550 177.055 177.584 0.034 0.000 1.103 140 A CA -0.735 51.306 52.037 0.006 0.000 0.844 140 A CB 1.805 20.799 19.000 -0.009 0.000 1.136 140 A HN 0.084 8.215 8.150 -0.031 0.000 0.500 141 D N -0.333 120.106 120.400 0.065 0.000 2.137 141 D HA -0.270 4.407 4.640 0.062 0.000 0.189 141 D C 0.722 177.074 176.300 0.086 0.000 0.998 141 D CA 3.544 57.595 54.000 0.084 0.000 0.839 141 D CB 0.501 41.376 40.800 0.125 0.000 0.962 141 D HN -0.233 8.181 8.370 0.073 0.000 0.446 142 I N 0.033 120.674 120.570 0.118 0.000 2.297 142 I HA 0.125 4.530 4.170 0.066 -0.196 0.291 142 I C -1.416 174.749 176.117 0.079 0.000 1.033 142 I CA -0.549 60.810 61.300 0.098 0.000 1.253 142 I CB 0.902 38.971 38.000 0.115 0.000 1.396 142 I HN 0.274 8.469 8.210 0.157 0.109 0.476 143 M N 9.236 128.852 119.600 0.026 0.000 2.072 143 M HA 0.517 5.134 4.480 0.005 -0.134 0.331 143 M C -2.305 173.980 176.300 -0.025 0.000 1.004 143 M CA -1.127 54.170 55.300 -0.005 0.000 0.952 143 M CB 2.679 35.264 32.600 -0.025 0.000 1.511 143 M HN 0.720 9.179 8.290 0.014 -0.161 0.422 144 I N 8.870 129.436 120.570 -0.006 0.000 2.307 144 I HA 0.278 4.463 4.170 0.026 0.000 0.287 144 I C -1.553 174.552 176.117 -0.020 0.000 1.054 144 I CA -2.613 58.687 61.300 -0.000 0.000 1.218 144 I CB -1.726 36.263 38.000 -0.019 0.000 1.398 144 I HN 0.593 8.807 8.210 0.007 0.000 0.475 145 S N 7.771 123.481 115.700 0.017 0.000 2.664 145 S HA 0.286 4.830 4.470 0.054 -0.042 0.304 145 S C -1.151 173.536 174.600 0.146 0.000 1.099 145 S CA -1.452 56.786 58.200 0.063 0.000 1.003 145 S CB 1.738 64.969 63.200 0.051 0.000 1.092 145 S HN 0.053 8.352 8.310 -0.018 0.000 0.525 146 F N -0.998 118.900 119.950 -0.086 0.000 2.370 146 F HA 0.233 4.721 4.527 -0.065 0.000 0.324 146 F C -0.837 174.899 175.800 -0.107 0.000 1.116 146 F CA -2.078 55.831 58.000 -0.151 0.000 1.123 146 F CB 0.979 39.696 39.000 -0.473 0.000 1.238 146 F HN -0.451 7.940 8.300 0.151 0.000 0.536 147 A N 2.948 125.705 122.820 -0.105 0.000 2.522 147 A HA 0.400 4.399 4.320 -0.535 0.000 0.285 147 A C -2.162 175.380 177.584 -0.070 0.000 1.198 147 A CA -1.058 50.757 52.037 -0.369 0.000 0.742 147 A CB 1.725 20.209 19.000 -0.860 0.000 1.176 147 A HN 0.661 8.894 8.150 0.138 0.000 0.444 148 V N 4.204 124.141 119.914 0.038 0.000 3.653 148 V HA 0.114 4.426 4.120 0.182 -0.083 0.282 148 V C 1.176 177.327 176.094 0.095 0.000 0.993 148 V CA -1.039 61.340 62.300 0.132 0.000 0.986 148 V CB 2.569 34.501 31.823 0.182 0.000 1.249 148 V HN 0.180 8.348 8.190 -0.037 0.000 0.423 149 R N 0.237 120.773 120.500 0.060 0.000 2.226 149 R HA -0.346 4.191 4.340 0.329 0.000 0.246 149 R C 1.350 177.739 176.300 0.150 0.000 1.161 149 R CA 3.249 59.408 56.100 0.099 0.000 0.997 149 R CB -0.818 29.296 30.300 -0.310 0.000 0.870 149 R HN -0.120 8.272 8.270 -0.003 -0.124 0.465 150 E N -1.929 118.321 120.200 0.083 0.000 2.321 150 E HA -0.118 4.279 4.350 0.077 0.000 0.189 150 E C -0.632 176.014 176.600 0.077 0.000 1.125 150 E CA -0.924 55.517 56.400 0.069 0.000 1.005 150 E CB -2.499 27.224 29.700 0.038 0.000 1.140 150 E HN -0.067 8.283 8.360 0.057 0.045 0.457 151 H N 2.270 121.310 119.070 -0.050 0.000 3.198 151 H HA -0.061 4.385 4.556 -0.184 0.000 0.255 151 H C -0.075 175.185 175.328 -0.113 0.000 1.729 151 H CA -0.705 55.256 56.048 -0.145 0.000 1.495 151 H CB -1.130 28.490 29.762 -0.237 0.000 1.807 151 H HN -0.597 7.655 8.280 0.190 0.143 0.554 152 G N 4.357 113.115 108.800 -0.069 0.000 3.448 152 G HA2 -0.000 3.891 3.960 -0.114 0.000 0.261 152 G HA3 -0.000 3.938 3.960 -0.036 0.000 0.261 152 G C -0.536 174.305 174.900 -0.098 0.000 1.173 152 G CA 0.003 45.048 45.100 -0.092 0.000 0.835 152 G HN -0.107 8.145 8.290 -0.001 0.037 0.534 153 D N -1.947 118.358 120.400 -0.159 0.000 2.360 153 D HA -0.030 4.643 4.640 0.056 0.000 0.210 153 D C -0.414 175.958 176.300 0.120 0.000 1.047 153 D CA -0.253 53.760 54.000 0.020 0.000 0.854 153 D CB 0.116 41.020 40.800 0.173 0.000 0.936 153 D HN -0.066 8.037 8.370 -0.322 0.074 0.514 154 F N -2.813 116.893 119.950 -0.406 0.000 1.853 154 F HA 0.052 4.515 4.527 -0.107 0.000 0.305 154 F C -2.117 173.588 175.800 -0.160 0.000 1.060 154 F CA 1.052 58.888 58.000 -0.273 0.000 1.226 154 F CB 3.303 42.063 39.000 -0.400 0.000 1.600 154 F HN -0.667 7.336 8.300 -0.409 0.052 0.480 155 Y N -4.432 115.702 120.300 -0.276 0.000 2.390 155 Y HA 0.443 4.908 4.550 -0.142 0.000 0.324 155 Y C -3.680 172.186 175.900 -0.058 0.000 1.151 155 Y CA -3.858 54.157 58.100 -0.142 0.000 1.053 155 Y CB -0.199 38.234 38.460 -0.045 0.000 1.277 155 Y HN -0.653 7.050 8.280 -0.961 0.000 0.432 156 P HA -0.059 4.523 4.420 0.093 -0.105 0.274 156 P C -0.674 176.750 177.300 0.206 0.000 1.260 156 P CA -0.535 62.624 63.100 0.098 0.000 0.793 156 P CB 0.847 32.603 31.700 0.092 0.000 1.048 157 F N 0.065 120.086 119.950 0.117 0.000 2.608 157 F HA -0.144 4.496 4.527 0.187 0.000 0.380 157 F C -0.049 175.833 175.800 0.136 0.000 1.083 157 F CA 0.183 58.268 58.000 0.142 0.000 1.266 157 F CB 0.061 39.125 39.000 0.107 0.000 1.076 157 F HN -0.311 8.297 8.300 0.513 0.000 0.574 158 D N 5.005 125.356 120.400 -0.081 0.000 2.433 158 D HA -0.053 4.348 4.640 -0.398 0.000 0.211 158 D C 0.379 176.609 176.300 -0.117 0.000 1.114 158 D CA -0.791 53.089 54.000 -0.200 0.000 0.837 158 D CB 0.576 41.360 40.800 -0.027 0.000 0.984 158 D HN 0.329 8.813 8.370 0.189 0.000 0.505 159 G N 1.150 110.003 108.800 0.088 0.000 2.547 159 G HA2 -0.227 4.050 3.960 0.264 0.000 0.271 159 G HA3 -0.227 3.803 3.960 0.117 0.000 0.271 159 G C -1.326 173.599 174.900 0.042 0.000 1.209 159 G CA -0.457 44.732 45.100 0.149 0.000 0.959 159 G HN -0.496 7.895 8.290 0.257 0.053 0.563 160 P HA 0.089 4.637 4.420 -0.069 -0.170 0.237 160 P C -0.830 176.451 177.300 -0.032 0.000 1.723 160 P CA -0.617 62.464 63.100 -0.033 0.000 0.882 160 P CB -0.806 30.882 31.700 -0.021 0.000 1.810 161 G N 0.842 109.623 108.800 -0.033 0.000 2.588 161 G HA2 -0.085 3.853 3.960 -0.035 0.000 0.278 161 G HA3 -0.085 4.090 3.960 -0.042 -0.240 0.278 161 G C 0.378 175.254 174.900 -0.040 0.000 1.307 161 G CA -1.101 43.976 45.100 -0.038 0.000 1.016 161 G HN -0.487 7.728 8.290 -0.022 0.062 0.503 162 N N -1.072 117.604 118.700 -0.040 0.000 2.459 162 N HA -0.192 4.545 4.740 -0.005 0.000 0.181 162 N C -0.204 175.273 175.510 -0.055 0.000 1.046 162 N CA 1.207 54.239 53.050 -0.030 0.000 0.904 162 N CB 0.052 38.522 38.487 -0.028 0.000 0.964 162 N HN 0.124 8.477 8.380 -0.045 0.000 0.444 163 V N 1.199 121.060 119.914 -0.088 0.000 2.465 163 V HA -0.059 3.988 4.120 -0.121 0.000 0.279 163 V C -1.447 174.615 176.094 -0.053 0.000 1.045 163 V CA 0.236 62.455 62.300 -0.135 0.000 0.938 163 V CB 0.718 32.345 31.823 -0.327 0.000 0.986 163 V HN -0.876 7.344 8.190 -0.083 -0.080 0.467 164 L N -0.590 120.626 121.223 -0.011 0.000 3.227 164 L HA 0.418 4.972 4.340 0.104 -0.152 0.287 164 L C -1.193 175.821 176.870 0.241 0.000 1.161 164 L CA -0.221 54.666 54.840 0.078 0.000 1.048 164 L CB 2.089 44.099 42.059 -0.083 0.000 1.541 164 L HN 0.195 8.403 8.230 -0.036 0.000 0.590 165 A N -3.835 119.088 122.820 0.172 0.000 2.583 165 A HA 0.355 4.927 4.320 0.260 -0.096 0.292 165 A C -2.177 175.518 177.584 0.185 0.000 1.045 165 A CA -0.459 51.653 52.037 0.124 0.000 0.672 165 A CB 2.174 20.997 19.000 -0.294 0.000 1.283 165 A HN -0.712 7.498 8.150 0.101 0.000 0.419 166 H N -1.699 117.357 119.070 -0.024 0.000 2.996 166 H HA 0.350 4.818 4.556 -0.194 -0.029 0.368 166 H C -2.652 172.451 175.328 -0.376 0.000 1.185 166 H CA -1.227 54.709 56.048 -0.188 0.000 1.160 166 H CB 2.413 32.071 29.762 -0.174 0.000 1.820 166 H HN -0.000 8.383 8.280 0.173 0.000 0.547 167 A N 0.704 123.112 122.820 -0.687 0.000 2.569 167 A HA 0.656 4.622 4.320 -0.825 -0.141 0.290 167 A C -2.208 174.862 177.584 -0.858 0.000 1.136 167 A CA -1.192 50.412 52.037 -0.722 0.000 0.710 167 A CB 3.379 22.196 19.000 -0.304 0.000 1.303 167 A HN 0.363 8.155 8.150 -0.596 0.000 0.413 168 Y N -2.520 117.642 120.300 -0.231 0.000 2.570 168 Y HA 0.248 4.710 4.550 -0.147 0.000 0.345 168 Y C -0.779 175.063 175.900 -0.097 0.000 1.014 168 Y CA -0.887 57.122 58.100 -0.151 0.000 1.063 168 Y CB 3.460 41.843 38.460 -0.127 0.000 1.272 168 Y HN 0.068 8.092 8.280 -0.255 0.103 0.477 169 A N -0.843 122.038 122.820 0.102 0.000 1.728 169 A HA 0.386 4.882 4.320 0.034 -0.156 0.202 169 A C -1.821 175.781 177.584 0.030 0.000 1.758 169 A CA 0.772 52.824 52.037 0.025 0.000 1.146 169 A CB -0.187 18.770 19.000 -0.072 0.000 1.056 169 A HN 0.445 8.685 8.150 0.151 0.000 0.539 170 P HA 0.053 4.402 4.420 -0.119 0.000 0.231 170 P C -1.372 175.951 177.300 0.039 0.000 1.811 170 P CA -0.176 62.904 63.100 -0.033 0.000 1.051 170 P CB -1.897 29.785 31.700 -0.030 0.000 1.951 171 G N 1.663 110.545 108.800 0.137 0.000 2.660 171 G HA2 0.362 4.425 3.960 0.171 0.000 0.294 171 G HA3 0.362 4.388 3.960 0.111 0.000 0.294 171 G C -2.294 172.832 174.900 0.377 0.000 1.369 171 G CA -1.417 43.799 45.100 0.193 0.000 0.912 171 G HN -0.480 7.861 8.290 0.166 0.048 0.479 172 P HA 0.050 4.559 4.420 0.149 0.000 0.227 172 P C -0.287 177.027 177.300 0.022 0.000 1.161 172 P CA 1.260 64.459 63.100 0.165 0.000 0.788 172 P CB 0.944 32.694 31.700 0.084 0.000 0.822 173 G N -0.950 107.871 108.800 0.035 0.000 2.907 173 G HA2 0.050 3.998 3.960 -0.020 0.000 0.200 173 G HA3 0.050 3.998 3.960 -0.021 0.000 0.200 173 G C 0.209 175.110 174.900 0.000 0.000 1.101 173 G CA -0.036 45.060 45.100 -0.005 0.000 0.806 173 G HN -0.413 7.878 8.290 0.055 0.032 0.640 174 I N -3.063 117.493 120.570 -0.024 0.000 3.551 174 I HA 0.064 4.376 4.170 -0.034 -0.162 0.307 174 I C -1.325 174.827 176.117 0.058 0.000 1.215 174 I CA -0.383 60.893 61.300 -0.040 0.000 1.195 174 I CB -1.303 36.547 38.000 -0.250 0.000 0.998 174 I HN -0.304 7.883 8.210 -0.039 0.000 0.510 175 N N 1.585 120.339 118.700 0.089 0.000 2.434 175 N HA -0.208 4.834 4.740 0.140 -0.218 0.268 175 N C 1.027 176.592 175.510 0.092 0.000 1.256 175 N CA 0.650 53.780 53.050 0.133 0.000 0.914 175 N CB -0.563 38.050 38.487 0.211 0.000 1.088 175 N HN -0.334 7.945 8.380 0.077 0.147 0.478 176 G N 4.826 113.671 108.800 0.074 0.000 2.314 176 G HA2 -0.444 3.700 3.960 0.019 0.000 0.292 176 G HA3 -0.444 3.550 3.960 0.057 0.000 0.292 176 G C -1.659 173.253 174.900 0.020 0.000 1.059 176 G CA 0.710 45.836 45.100 0.043 0.000 0.982 176 G HN 0.324 8.660 8.290 0.076 0.000 0.505 177 D N -0.154 120.254 120.400 0.014 0.000 2.502 177 D HA 0.696 5.474 4.640 -0.060 -0.174 0.249 177 D C -1.887 174.306 176.300 -0.178 0.000 1.092 177 D CA -0.735 53.235 54.000 -0.049 0.000 0.839 177 D CB 3.080 43.868 40.800 -0.020 0.000 1.264 177 D HN -0.824 7.582 8.370 0.060 0.000 0.511 178 A N 2.150 124.815 122.820 -0.259 0.000 2.485 178 A HA 0.794 4.909 4.320 -0.559 -0.131 0.292 178 A C -2.309 175.031 177.584 -0.407 0.000 1.147 178 A CA -1.852 49.967 52.037 -0.363 0.000 0.750 178 A CB 4.036 22.950 19.000 -0.143 0.000 1.331 178 A HN 0.654 8.693 8.150 -0.185 0.000 0.419 179 H N -2.830 116.144 119.070 -0.160 0.000 2.806 179 H HA 0.925 5.757 4.556 0.057 -0.241 0.367 179 H C -1.071 174.270 175.328 0.022 0.000 1.136 179 H CA -2.212 53.825 56.048 -0.019 0.000 1.178 179 H CB 4.534 34.264 29.762 -0.053 0.000 1.718 179 H HN 0.350 8.442 8.280 -0.314 0.000 0.540 180 F N 1.194 121.189 119.950 0.075 0.000 2.482 180 F HA 0.262 4.927 4.527 0.231 0.000 0.331 180 F C -1.042 174.908 175.800 0.251 0.000 1.115 180 F CA -1.870 56.192 58.000 0.104 0.000 0.955 180 F CB 2.682 41.516 39.000 -0.276 0.000 1.136 180 F HN -0.017 8.543 8.300 0.434 0.000 0.452 181 D N 4.559 125.353 120.400 0.657 0.000 2.357 181 D HA 0.013 4.982 4.640 0.287 -0.157 0.265 181 D C 0.846 177.560 176.300 0.690 0.000 1.334 181 D CA 0.851 55.161 54.000 0.518 0.000 0.984 181 D CB -1.119 39.935 40.800 0.424 0.000 1.077 181 D HN -0.069 8.755 8.370 0.757 0.000 0.514 182 D N 4.751 125.453 120.400 0.503 0.000 2.149 182 D HA -0.266 4.769 4.640 0.658 0.000 0.198 182 D C 0.652 177.187 176.300 0.391 0.000 0.990 182 D CA 3.704 58.006 54.000 0.502 0.000 0.839 182 D CB 0.580 41.599 40.800 0.365 0.000 0.948 182 D HN 0.280 8.734 8.370 0.344 0.122 0.460 183 D N 0.696 121.261 120.400 0.274 0.000 2.745 183 D HA -0.022 4.701 4.640 0.138 0.000 0.229 183 D C -1.617 174.764 176.300 0.134 0.000 1.088 183 D CA 1.130 55.239 54.000 0.183 0.000 1.054 183 D CB -1.389 39.522 40.800 0.184 0.000 1.132 183 D HN 0.159 8.696 8.370 0.279 0.000 0.464 184 E N -2.015 118.209 120.200 0.040 0.000 2.416 184 E HA 0.288 4.575 4.350 -0.105 0.000 0.280 184 E C -1.280 175.161 176.600 -0.265 0.000 1.055 184 E CA -0.984 55.297 56.400 -0.199 0.000 0.825 184 E CB 3.675 33.086 29.700 -0.483 0.000 1.312 184 E HN -0.043 8.331 8.360 0.131 0.064 0.452 185 Q N 2.620 122.260 119.800 -0.266 0.000 2.844 185 Q HA 0.161 4.484 4.340 -0.029 0.000 0.235 185 Q C -0.754 175.160 176.000 -0.143 0.000 1.336 185 Q CA -0.664 55.060 55.803 -0.131 0.000 1.026 185 Q CB -0.319 28.380 28.738 -0.065 0.000 1.513 185 Q HN 0.441 8.553 8.270 -0.262 0.000 0.577 186 W N 4.831 126.178 121.300 0.078 0.000 2.469 186 W HA -0.041 4.893 4.660 0.079 -0.226 0.321 186 W C 0.552 177.112 176.519 0.067 0.000 1.415 186 W CA -0.080 57.313 57.345 0.081 0.000 1.308 186 W CB -0.092 29.426 29.460 0.097 0.000 1.368 186 W HN -0.211 7.964 8.180 0.059 0.040 0.546 187 T N 0.620 115.344 114.554 0.283 0.000 2.916 187 T HA 0.457 4.910 4.350 0.171 0.000 0.292 187 T C -1.049 173.768 174.700 0.194 0.000 1.064 187 T CA -1.953 60.260 62.100 0.189 0.000 1.011 187 T CB 3.540 72.482 68.868 0.123 0.000 1.152 187 T HN 0.753 9.039 8.240 0.293 0.130 0.510 188 K N 0.706 121.188 120.400 0.136 0.000 2.374 188 K HA 0.143 4.566 4.320 0.171 0.000 0.202 188 K C -0.827 175.830 176.600 0.094 0.000 1.040 188 K CA 0.205 56.563 56.287 0.118 0.000 1.085 188 K CB 0.959 33.491 32.500 0.053 0.000 0.873 188 K HN 0.559 8.874 8.250 0.109 0.000 0.539 189 D N -1.552 118.901 120.400 0.088 0.000 2.479 189 D HA 0.123 4.801 4.640 0.063 0.000 0.218 189 D C -0.780 175.567 176.300 0.078 0.000 1.177 189 D CA 0.127 54.169 54.000 0.069 0.000 0.830 189 D CB 0.604 41.432 40.800 0.048 0.000 1.014 189 D HN -0.193 8.234 8.370 0.095 0.000 0.503 190 T N -2.957 111.664 114.554 0.111 0.000 5.658 190 T HA -0.286 4.182 4.350 0.197 0.000 0.271 190 T C 0.253 175.014 174.700 0.102 0.000 2.170 190 T CA 0.536 62.713 62.100 0.128 0.000 3.657 190 T CB -0.972 67.944 68.868 0.080 0.000 0.929 190 T HN -0.215 8.042 8.240 0.132 0.062 1.134 191 T N -1.494 113.111 114.554 0.084 0.000 3.098 191 T HA -0.145 4.233 4.350 0.048 0.000 0.266 191 T C -0.064 174.671 174.700 0.058 0.000 1.145 191 T CA 1.558 63.694 62.100 0.060 0.000 1.092 191 T CB -0.298 68.601 68.868 0.052 0.000 0.908 191 T HN 0.165 8.397 8.240 0.088 0.061 0.526 192 G N 0.921 109.768 108.800 0.079 0.000 3.091 192 G HA2 0.032 4.027 3.960 0.057 0.000 0.137 192 G HA3 0.032 3.996 3.960 0.006 0.000 0.137 192 G C -1.960 172.968 174.900 0.046 0.000 1.180 192 G CA 0.869 45.999 45.100 0.049 0.000 1.466 192 G HN -0.748 7.525 8.290 0.111 0.083 0.704 193 T N 5.105 119.598 114.554 -0.102 0.000 2.992 193 T HA 0.031 4.167 4.350 -0.356 0.000 0.299 193 T C -0.916 173.780 174.700 -0.006 0.000 1.027 193 T CA -0.390 61.541 62.100 -0.281 0.000 1.001 193 T CB -1.232 67.151 68.868 -0.808 0.000 1.005 193 T HN 0.015 8.090 8.240 -0.122 0.091 0.599 194 N N 7.896 126.619 118.700 0.039 0.000 2.399 194 N HA -0.112 5.019 4.740 0.232 -0.251 0.284 194 N C 1.148 176.831 175.510 0.288 0.000 1.283 194 N CA 0.197 53.365 53.050 0.197 0.000 0.972 194 N CB -0.388 38.254 38.487 0.258 0.000 1.328 194 N HN -0.310 8.054 8.380 -0.027 0.000 0.486 195 L N 4.270 125.773 121.223 0.466 0.000 2.291 195 L HA -0.080 4.662 4.340 0.670 0.000 0.214 195 L C 0.743 177.806 176.870 0.322 0.000 1.120 195 L CA 2.888 58.020 54.840 0.487 0.000 0.799 195 L CB -0.358 41.903 42.059 0.337 0.000 0.925 195 L HN 0.282 8.775 8.230 0.438 0.000 0.446 196 F N 1.207 121.220 119.950 0.105 0.000 2.128 196 F HA -0.210 4.336 4.527 0.032 0.000 0.295 196 F C 0.747 176.556 175.800 0.016 0.000 1.100 196 F CA 2.014 60.031 58.000 0.027 0.000 1.260 196 F CB 0.262 39.240 39.000 -0.036 0.000 1.009 196 F HN -0.480 8.158 8.300 0.363 -0.121 0.476 197 L N -1.760 119.296 121.223 -0.278 0.000 2.056 197 L HA -0.408 3.517 4.340 -0.693 0.000 0.207 197 L C 2.063 178.911 176.870 -0.035 0.000 1.078 197 L CA 3.173 57.803 54.840 -0.349 0.000 0.749 197 L CB -0.482 41.479 42.059 -0.162 0.000 0.901 197 L HN -0.433 8.080 8.230 -0.040 -0.307 0.433 198 V N -0.665 119.290 119.914 0.068 0.000 2.295 198 V HA -0.484 3.675 4.120 0.066 0.000 0.246 198 V C 1.525 177.728 176.094 0.181 0.000 1.049 198 V CA 4.372 66.743 62.300 0.118 0.000 1.024 198 V CB -0.727 31.219 31.823 0.205 0.000 0.648 198 V HN 0.182 8.427 8.190 0.091 0.000 0.447 199 A N -0.994 121.992 122.820 0.275 0.000 1.908 199 A HA -0.363 4.277 4.320 0.534 0.000 0.218 199 A C 1.773 179.467 177.584 0.183 0.000 1.181 199 A CA 3.353 55.590 52.037 0.333 0.000 0.627 199 A CB -1.133 18.026 19.000 0.265 0.000 0.818 199 A HN -0.161 8.046 8.150 0.284 0.114 0.445 200 A N -1.197 121.671 122.820 0.080 0.000 1.908 200 A HA -0.440 3.926 4.320 0.076 0.000 0.218 200 A C 1.367 179.075 177.584 0.207 0.000 1.181 200 A CA 3.239 55.314 52.037 0.063 0.000 0.627 200 A CB -0.787 18.146 19.000 -0.111 0.000 0.818 200 A HN -0.103 8.046 8.150 -0.002 0.000 0.445 201 H N 0.127 119.254 119.070 0.095 0.000 2.353 201 H HA -0.204 4.415 4.556 0.105 0.000 0.300 201 H C 2.667 178.020 175.328 0.043 0.000 1.090 201 H CA 3.600 59.696 56.048 0.081 0.000 1.327 201 H CB 0.401 30.213 29.762 0.082 0.000 1.383 201 H HN 0.012 8.435 8.280 0.238 0.000 0.508 202 E N -0.715 119.615 120.200 0.218 0.000 2.072 202 E HA -0.245 4.275 4.350 0.284 0.000 0.190 202 E C 2.395 179.048 176.600 0.088 0.000 0.982 202 E CA 2.091 58.587 56.400 0.161 0.000 0.803 202 E CB -0.524 29.202 29.700 0.043 0.000 0.755 202 E HN 0.261 8.580 8.360 0.244 0.187 0.453 203 I N -0.062 120.574 120.570 0.109 0.000 2.226 203 I HA -0.442 3.732 4.170 0.007 0.000 0.245 203 I C 2.197 178.310 176.117 -0.008 0.000 1.100 203 I CA 2.751 64.093 61.300 0.070 0.000 1.374 203 I CB -1.355 36.719 38.000 0.124 0.000 1.057 203 I HN 0.765 8.951 8.210 0.154 0.117 0.413 204 G N -1.282 107.563 108.800 0.075 0.000 2.442 204 G HA2 -0.373 3.082 3.960 -0.842 0.000 0.219 204 G HA3 -0.373 3.513 3.960 -0.124 0.000 0.219 204 G C 1.535 176.211 174.900 -0.374 0.000 1.141 204 G CA 2.325 47.240 45.100 -0.307 0.000 0.763 204 G HN 0.233 8.682 8.290 0.264 0.000 0.554 205 H N 2.993 121.910 119.070 -0.255 0.000 2.270 205 H HA 0.090 4.747 4.556 -0.331 -0.299 0.299 205 H C 3.657 178.837 175.328 -0.246 0.000 1.077 205 H CA 2.029 57.913 56.048 -0.273 0.000 1.294 205 H CB -0.192 29.439 29.762 -0.219 0.000 1.371 205 H HN -0.505 7.560 8.280 -0.210 0.089 0.491 206 S N 0.707 116.387 115.700 -0.034 0.000 2.402 206 S HA -0.281 4.418 4.470 -0.043 -0.254 0.233 206 S C 2.352 176.899 174.600 -0.088 0.000 1.030 206 S CA 3.353 61.520 58.200 -0.056 0.000 1.003 206 S CB -0.547 62.632 63.200 -0.035 0.000 0.813 206 S HN 0.095 8.410 8.310 0.007 0.000 0.477 207 L N -1.858 119.266 121.223 -0.165 0.000 2.362 207 L HA -0.256 4.034 4.340 -0.083 0.000 0.219 207 L C 0.210 176.948 176.870 -0.219 0.000 1.134 207 L CA 1.701 56.428 54.840 -0.189 0.000 0.807 207 L CB 0.273 42.126 42.059 -0.342 0.000 0.927 207 L HN 0.102 8.192 8.230 -0.202 0.020 0.447 208 G N -3.751 104.886 108.800 -0.271 0.000 2.157 208 G HA2 -0.237 3.544 3.960 -0.298 0.000 0.114 208 G HA3 -0.237 3.551 3.960 -0.287 0.000 0.114 208 G C -1.310 173.262 174.900 -0.547 0.000 1.041 208 G CA -0.705 44.194 45.100 -0.336 0.000 0.714 208 G HN -0.123 7.835 8.290 -0.261 0.175 0.492 209 L N -1.707 119.179 121.223 -0.561 0.000 2.354 209 L HA 0.502 4.302 4.340 -0.900 0.000 0.264 209 L C -1.840 174.697 176.870 -0.556 0.000 1.008 209 L CA -1.558 52.879 54.840 -0.672 0.000 0.819 209 L CB 2.596 44.374 42.059 -0.468 0.000 1.339 209 L HN -0.711 7.269 8.230 -0.416 0.000 0.420 210 F N 2.108 122.051 119.950 -0.012 0.000 2.812 210 F HA 0.148 4.743 4.527 0.112 0.000 0.156 210 F C -0.249 175.566 175.800 0.024 0.000 1.267 210 F CA -0.709 57.303 58.000 0.021 0.000 0.923 210 F CB 0.278 39.261 39.000 -0.028 0.000 2.108 210 F HN 0.091 8.096 8.300 -0.493 0.000 0.583 211 H N -1.066 118.213 119.070 0.348 0.000 2.573 211 H HA 0.252 5.043 4.556 0.140 -0.151 0.351 211 H C -0.510 174.905 175.328 0.144 0.000 1.163 211 H CA -0.940 55.226 56.048 0.195 0.000 1.205 211 H CB 2.631 32.499 29.762 0.176 0.000 1.605 211 H HN -0.072 8.470 8.280 0.437 0.000 0.525 212 S N 1.985 117.846 115.700 0.268 0.000 2.721 212 S HA 0.217 4.794 4.470 0.178 0.000 0.296 212 S C -0.954 173.766 174.600 0.201 0.000 1.093 212 S CA -1.035 57.285 58.200 0.201 0.000 0.959 212 S CB 2.208 65.518 63.200 0.182 0.000 1.301 212 S HN 0.383 8.763 8.310 0.277 0.095 0.550 213 A N -1.167 121.781 122.820 0.212 0.000 2.141 213 A HA 0.251 4.738 4.320 0.278 0.000 0.196 213 A C -0.739 176.991 177.584 0.244 0.000 1.502 213 A CA 0.142 52.323 52.037 0.240 0.000 1.075 213 A CB 2.162 21.247 19.000 0.140 0.000 1.217 213 A HN 0.763 9.437 8.150 0.174 -0.420 0.477 214 N N 0.274 119.046 118.700 0.120 0.000 2.520 214 N HA -0.026 4.685 4.740 -0.049 0.000 0.273 214 N C 1.722 177.068 175.510 -0.274 0.000 1.155 214 N CA 0.269 53.296 53.050 -0.038 0.000 0.967 214 N CB 1.367 39.837 38.487 -0.028 0.000 1.092 214 N HN 0.137 9.145 8.380 0.127 -0.552 0.457 215 T N 3.590 117.858 114.554 -0.477 0.000 2.929 215 T HA -0.222 3.142 4.350 -1.643 0.000 0.271 215 T C 0.297 174.670 174.700 -0.545 0.000 1.085 215 T CA 2.689 64.281 62.100 -0.848 0.000 1.125 215 T CB -0.283 68.221 68.868 -0.607 0.000 0.874 215 T HN 0.404 8.458 8.240 -0.310 0.000 0.494 216 E N -0.698 119.335 120.200 -0.278 0.000 2.442 216 E HA -0.097 4.159 4.350 -0.157 0.000 0.195 216 E C -0.622 175.919 176.600 -0.098 0.000 1.030 216 E CA -0.200 56.104 56.400 -0.160 0.000 0.869 216 E CB 0.111 29.746 29.700 -0.109 0.000 0.857 216 E HN -0.723 7.698 8.360 -0.230 -0.199 0.505 217 A N -0.669 122.110 122.820 -0.070 0.000 2.488 217 A HA 0.036 4.610 4.320 0.017 -0.244 0.249 217 A C 0.673 178.323 177.584 0.111 0.000 1.083 217 A CA -0.519 51.539 52.037 0.035 0.000 0.768 217 A CB 1.283 20.339 19.000 0.094 0.000 1.017 217 A HN -0.475 7.413 8.150 -0.126 0.187 0.496 218 L N 4.148 125.440 121.223 0.115 0.000 2.275 218 L HA -0.150 4.330 4.340 0.233 0.000 0.215 218 L C 0.564 177.612 176.870 0.296 0.000 1.119 218 L CA 2.484 57.440 54.840 0.192 0.000 0.790 218 L CB 0.507 42.618 42.059 0.086 0.000 0.919 218 L HN -0.137 8.358 8.230 0.068 -0.225 0.443 219 M N -5.234 114.501 119.600 0.224 0.000 2.551 219 M HA 0.077 4.496 4.480 -0.101 0.000 0.252 219 M C -0.500 175.998 176.300 0.330 0.000 1.219 219 M CA -2.911 52.468 55.300 0.132 0.000 0.978 219 M CB -2.687 29.918 32.600 0.009 0.000 1.533 219 M HN -0.786 7.577 8.290 0.199 0.047 0.474 220 Y N 4.806 125.226 120.300 0.199 0.000 2.511 220 Y HA -0.164 4.415 4.550 0.049 0.000 0.332 220 Y C -1.393 174.518 175.900 0.019 0.000 1.177 220 Y CA -0.315 57.832 58.100 0.079 0.000 1.422 220 Y CB 1.368 39.825 38.460 -0.004 0.000 1.271 220 Y HN -0.672 7.778 8.280 0.428 0.087 0.550 221 P HA -0.065 3.711 4.420 -1.073 0.000 0.251 221 P C -2.172 174.833 177.300 -0.491 0.000 1.251 221 P CA 0.491 63.084 63.100 -0.845 0.000 0.763 221 P CB -0.118 31.070 31.700 -0.852 0.000 1.067 222 L N -2.348 118.673 121.223 -0.337 0.000 2.438 222 L HA 0.332 4.657 4.340 -0.024 0.000 0.270 222 L C -1.555 175.489 176.870 0.290 0.000 0.972 222 L CA -1.091 53.766 54.840 0.027 0.000 0.831 222 L CB 3.000 45.150 42.059 0.152 0.000 1.273 222 L HN -0.724 7.178 8.230 -0.358 0.114 0.405 223 Y N 5.870 126.206 120.300 0.060 0.000 2.730 223 Y HA -0.150 4.443 4.550 0.071 0.000 0.357 223 Y C -1.064 174.918 175.900 0.137 0.000 1.167 223 Y CA -0.164 57.977 58.100 0.068 0.000 1.579 223 Y CB -0.861 37.592 38.460 -0.012 0.000 1.262 223 Y HN 0.305 8.711 8.280 0.209 0.000 0.510 224 H N 9.343 128.299 119.070 -0.190 0.000 2.819 224 H HA 0.063 4.503 4.556 -0.193 0.000 0.303 224 H C 0.588 175.619 175.328 -0.494 0.000 1.058 224 H CA -0.094 55.802 56.048 -0.254 0.000 1.471 224 H CB 1.061 30.762 29.762 -0.101 0.000 1.480 224 H HN -0.156 8.282 8.280 0.263 0.000 0.517 225 S N 7.482 122.904 115.700 -0.464 0.000 3.870 225 S HA -0.091 4.062 4.470 -0.528 0.000 0.198 225 S C -0.826 173.666 174.600 -0.179 0.000 1.336 225 S CA 0.066 58.038 58.200 -0.380 0.000 1.049 225 S CB -1.071 61.968 63.200 -0.269 0.000 1.412 225 S HN 0.677 8.713 8.310 -0.457 0.000 0.448 226 L N 4.529 125.683 121.223 -0.115 0.000 2.334 226 L HA 0.121 4.451 4.340 -0.017 0.000 0.286 226 L C -0.566 176.300 176.870 -0.008 0.000 1.108 226 L CA -0.510 54.318 54.840 -0.020 0.000 0.875 226 L CB 0.084 42.168 42.059 0.043 0.000 1.246 226 L HN 0.040 8.101 8.230 -0.154 0.076 0.439 227 T N 3.125 117.674 114.554 -0.008 0.000 3.025 227 T HA -0.234 4.123 4.350 0.011 0.000 0.270 227 T C 0.353 175.071 174.700 0.030 0.000 1.126 227 T CA 1.949 64.054 62.100 0.009 0.000 1.105 227 T CB -0.075 68.795 68.868 0.004 0.000 0.884 227 T HN -0.202 8.025 8.240 -0.020 0.000 0.522 228 D N 2.459 122.882 120.400 0.038 0.000 2.545 228 D HA -0.018 4.651 4.640 0.048 0.000 0.227 228 D C 0.637 176.993 176.300 0.094 0.000 1.150 228 D CA -0.447 53.587 54.000 0.056 0.000 1.046 228 D CB -1.800 39.030 40.800 0.050 0.000 1.098 228 D HN 0.174 8.495 8.370 0.031 0.068 0.502 229 L N 2.796 124.075 121.223 0.093 0.000 2.552 229 L HA -0.048 4.397 4.340 0.175 0.000 0.227 229 L C 1.409 178.380 176.870 0.168 0.000 1.146 229 L CA 1.617 56.540 54.840 0.139 0.000 0.858 229 L CB -0.520 41.601 42.059 0.103 0.000 0.969 229 L HN -0.036 8.196 8.230 0.069 0.039 0.451 230 T N -4.546 110.077 114.554 0.116 0.000 3.081 230 T HA -0.020 4.392 4.350 0.103 0.000 0.255 230 T C 0.771 175.526 174.700 0.091 0.000 1.113 230 T CA 1.168 63.325 62.100 0.094 0.000 1.082 230 T CB 0.215 69.118 68.868 0.058 0.000 0.939 230 T HN -0.323 8.032 8.240 0.092 -0.060 0.506 231 R N 0.628 121.193 120.500 0.107 0.000 2.437 231 R HA 0.108 4.475 4.340 0.045 0.000 0.257 231 R C -1.111 175.249 176.300 0.100 0.000 0.927 231 R CA -0.191 55.954 56.100 0.076 0.000 1.078 231 R CB 1.221 31.553 30.300 0.054 0.000 1.161 231 R HN -0.804 7.471 8.270 0.122 0.069 0.529 232 F N 1.468 121.431 119.950 0.021 0.000 2.578 232 F HA -0.235 4.287 4.527 -0.009 0.000 0.381 232 F C -1.072 174.723 175.800 -0.009 0.000 1.069 232 F CA 0.780 58.787 58.000 0.012 0.000 1.231 232 F CB 0.272 39.306 39.000 0.057 0.000 1.086 232 F HN -0.681 7.636 8.300 0.300 0.163 0.564 233 R N 4.215 124.267 120.500 -0.746 0.000 2.907 233 R HA 0.188 4.065 4.340 -0.770 0.000 0.266 233 R C -2.042 173.899 176.300 -0.599 0.000 1.031 233 R CA -1.155 54.548 56.100 -0.661 0.000 0.904 233 R CB 1.493 31.619 30.300 -0.290 0.000 1.358 233 R HN -0.283 7.642 8.270 -0.574 0.000 0.438 234 L N -1.160 119.823 121.223 -0.401 0.000 2.343 234 L HA 0.266 4.441 4.340 -0.277 0.000 0.275 234 L C -0.723 176.066 176.870 -0.136 0.000 1.056 234 L CA -1.115 53.566 54.840 -0.266 0.000 0.804 234 L CB 0.648 42.564 42.059 -0.239 0.000 1.203 234 L HN 0.111 8.132 8.230 -0.348 0.000 0.440 235 S N 0.039 115.698 115.700 -0.068 0.000 2.648 235 S HA 0.255 4.695 4.470 -0.050 0.000 0.305 235 S C 0.754 175.355 174.600 0.002 0.000 1.094 235 S CA -2.256 55.921 58.200 -0.038 0.000 0.983 235 S CB 2.799 65.974 63.200 -0.042 0.000 1.101 235 S HN 0.441 9.261 8.310 -0.042 -0.536 0.514 236 Q N 4.515 124.315 119.800 0.000 0.000 2.217 236 Q HA -0.373 3.978 4.340 0.019 0.000 0.209 236 Q C 1.329 177.346 176.000 0.029 0.000 0.988 236 Q CA 3.862 59.673 55.803 0.014 0.000 0.878 236 Q CB -0.151 28.591 28.738 0.006 0.000 0.909 236 Q HN 0.654 8.917 8.270 -0.012 0.000 0.424 237 D N -1.588 118.830 120.400 0.030 0.000 2.095 237 D HA -0.283 4.383 4.640 0.044 0.000 0.192 237 D C 1.688 178.027 176.300 0.065 0.000 0.990 237 D CA 3.803 57.831 54.000 0.047 0.000 0.836 237 D CB -0.524 40.306 40.800 0.051 0.000 0.979 237 D HN -0.187 8.165 8.370 0.018 0.029 0.447 238 D N -2.541 117.910 120.400 0.086 0.000 2.219 238 D HA -0.250 4.444 4.640 0.090 0.000 0.205 238 D C 2.004 178.385 176.300 0.135 0.000 0.970 238 D CA 2.557 56.630 54.000 0.123 0.000 0.851 238 D CB -0.439 40.480 40.800 0.200 0.000 0.943 238 D HN -0.538 7.878 8.370 0.076 0.000 0.488 239 I N 1.200 121.844 120.570 0.122 0.000 2.163 239 I HA -0.508 3.781 4.170 0.197 0.000 0.243 239 I C 2.061 178.219 176.117 0.068 0.000 1.085 239 I CA 2.356 63.727 61.300 0.119 0.000 1.347 239 I CB -1.261 36.783 38.000 0.074 0.000 1.044 239 I HN 0.578 8.722 8.210 0.093 0.122 0.408 240 N N -0.353 118.373 118.700 0.043 0.000 2.166 240 N HA -0.262 4.489 4.740 0.017 0.000 0.186 240 N C 2.301 177.811 175.510 0.000 0.000 1.019 240 N CA 3.183 56.246 53.050 0.021 0.000 0.856 240 N CB -0.419 38.081 38.487 0.021 0.000 0.993 240 N HN -0.079 8.329 8.380 0.046 0.000 0.426 241 G N -0.225 108.571 108.800 -0.006 0.000 2.433 241 G HA2 -0.308 3.625 3.960 -0.045 0.000 0.216 241 G HA3 -0.308 3.611 3.960 -0.069 0.000 0.216 241 G C 1.374 176.200 174.900 -0.124 0.000 1.186 241 G CA 2.046 47.110 45.100 -0.059 0.000 0.779 241 G HN -0.651 7.554 8.290 0.019 0.097 0.543 242 I N 1.787 122.274 120.570 -0.139 0.000 2.546 242 I HA -0.331 3.665 4.170 -0.290 0.000 0.255 242 I C 0.691 176.773 176.117 -0.059 0.000 1.163 242 I CA 0.462 61.646 61.300 -0.194 0.000 1.457 242 I CB 0.031 37.873 38.000 -0.264 0.000 1.092 242 I HN -0.161 8.003 8.210 -0.077 0.000 0.434 243 Q N 0.900 120.691 119.800 -0.016 0.000 2.079 243 Q HA -0.354 3.993 4.340 0.012 0.000 0.200 243 Q C 1.828 177.806 176.000 -0.037 0.000 0.974 243 Q CA 3.248 59.047 55.803 -0.006 0.000 0.840 243 Q CB -0.222 28.518 28.738 0.004 0.000 0.898 243 Q HN 0.126 8.284 8.270 -0.006 0.108 0.430 244 S N -0.356 115.317 115.700 -0.045 0.000 2.383 244 S HA -0.300 4.141 4.470 -0.049 0.000 0.229 244 S C 1.899 176.460 174.600 -0.064 0.000 1.030 244 S CA 3.634 61.803 58.200 -0.053 0.000 1.002 244 S CB -0.120 63.052 63.200 -0.047 0.000 0.829 244 S HN -0.305 7.980 8.310 -0.042 0.000 0.467 245 L N 0.157 121.338 121.223 -0.070 0.000 1.971 245 L HA -0.190 4.283 4.340 -0.064 -0.172 0.208 245 L C 1.009 177.902 176.870 0.038 0.000 1.083 245 L CA 2.690 57.501 54.840 -0.050 0.000 0.753 245 L CB 0.704 42.702 42.059 -0.101 0.000 0.893 245 L HN -0.853 7.219 8.230 -0.083 0.107 0.436 246 Y N -1.650 118.602 120.300 -0.081 0.000 2.915 246 Y HA -0.003 4.514 4.550 -0.055 0.000 0.350 246 Y C -1.573 174.312 175.900 -0.025 0.000 1.061 246 Y CA -0.358 57.712 58.100 -0.051 0.000 1.179 246 Y CB -0.153 38.280 38.460 -0.044 0.000 1.180 246 Y HN -0.151 8.178 8.280 0.081 0.000 0.605 247 G N 2.559 111.209 108.800 -0.249 0.000 2.578 247 G HA2 0.237 4.077 3.960 -0.199 0.000 0.302 247 G HA3 0.237 4.203 3.960 -0.087 -0.059 0.302 247 G C -3.552 171.237 174.900 -0.185 0.000 1.243 247 G CA -0.456 44.535 45.100 -0.181 0.000 0.843 247 G HN -0.791 7.339 8.290 -0.266 0.000 0.486 248 P HA 0.000 4.358 4.420 -0.103 0.000 0.216 248 P CA 0.000 63.045 63.100 -0.092 0.000 0.800 248 P CB 0.000 31.666 31.700 -0.057 0.000 0.726