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 3n1e_1_B DATA FIRST_RESID 834 DATA SEQUENCE MDQWSMLRHF DHITKDYHDH IAEISAKLVA IMDSLFDKLL SKYEVKAPVP DATA SEQUENCE SPCFRNICKQ MTKMHEAIFD LLPEEQTQML FLRINASYKL HLKKQLSHLN DATA SEQUENCE VINDGGPQNG LVTADVAFYT GNLQALKGLK DLDLNMAEIW E 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 834 M HA 0.000 4.480 4.480 0.000 0.000 0.227 834 M C 0.000 176.331 176.300 0.052 0.000 1.140 834 M CA 0.000 55.336 55.300 0.059 0.000 0.988 834 M CB 0.000 32.618 32.600 0.030 0.000 1.302 835 D N 0.567 121.005 120.400 0.064 0.000 2.346 835 D HA 0.054 4.694 4.640 -0.001 0.000 0.249 835 D C 0.955 177.310 176.300 0.092 0.000 1.308 835 D CA 0.164 54.210 54.000 0.076 0.000 0.987 835 D CB 0.643 41.497 40.800 0.090 0.000 1.114 835 D HN 0.246 8.616 8.370 0.000 0.000 0.529 836 Q N -1.513 118.344 119.800 0.095 0.000 2.096 836 Q HA -0.144 4.196 4.340 -0.001 0.000 0.204 836 Q C 1.691 177.778 176.000 0.145 0.000 0.982 836 Q CA 1.167 57.023 55.803 0.089 0.000 0.850 836 Q CB -0.230 28.539 28.738 0.051 0.000 0.901 836 Q HN 0.592 8.862 8.270 0.000 0.000 0.422 837 W N 0.882 122.177 121.300 -0.009 0.000 2.358 837 W HA -0.157 4.503 4.660 -0.001 0.000 0.303 837 W C 2.623 179.111 176.519 -0.052 0.000 1.208 837 W CA 1.634 58.965 57.345 -0.023 0.000 1.274 837 W CB -0.817 28.631 29.460 -0.019 0.000 1.138 837 W HN 0.104 8.284 8.180 0.000 0.000 0.515 838 S N -0.213 115.599 115.700 0.186 0.000 2.382 838 S HA -0.205 4.264 4.470 -0.001 0.000 0.228 838 S C 1.934 176.554 174.600 0.033 0.000 1.027 838 S CA 1.751 59.973 58.200 0.036 0.000 0.991 838 S CB -0.330 62.897 63.200 0.044 0.000 0.823 838 S HN 0.019 8.329 8.310 0.000 0.000 0.469 839 M N 0.675 120.292 119.600 0.029 0.000 2.175 839 M HA 0.034 4.513 4.480 -0.001 0.000 0.264 839 M C 2.159 178.243 176.300 -0.359 0.000 1.063 839 M CA 0.914 56.092 55.300 -0.204 0.000 1.119 839 M CB -1.587 30.875 32.600 -0.229 0.000 1.377 839 M HN 0.429 8.719 8.290 0.000 0.000 0.415 840 L N 0.682 121.884 121.223 -0.036 0.000 2.042 840 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 840 L C 2.480 179.364 176.870 0.023 0.000 1.076 840 L CA 1.909 56.804 54.840 0.092 0.000 0.749 840 L CB -0.514 41.652 42.059 0.179 0.000 0.893 840 L HN 0.214 8.444 8.230 0.000 0.000 0.432 841 R N -1.810 118.660 120.500 -0.050 0.000 2.092 841 R HA -0.132 4.207 4.340 -0.001 0.000 0.231 841 R C 2.172 178.241 176.300 -0.385 0.000 1.119 841 R CA 1.465 57.416 56.100 -0.249 0.000 0.970 841 R CB -0.615 29.531 30.300 -0.258 0.000 0.864 841 R HN 0.532 8.802 8.270 0.000 0.000 0.440 842 H N -0.471 118.484 119.070 -0.192 0.000 2.321 842 H HA -0.108 4.447 4.556 -0.001 0.000 0.300 842 H C 1.655 176.971 175.328 -0.020 0.000 1.087 842 H CA 1.789 57.773 56.048 -0.106 0.000 1.319 842 H CB -0.020 29.598 29.762 -0.240 0.000 1.379 842 H HN 0.080 8.360 8.280 0.000 0.000 0.501 843 F N 0.879 120.919 119.950 0.150 0.000 2.171 843 F HA -0.160 4.367 4.527 -0.001 0.000 0.300 843 F C 2.040 177.881 175.800 0.068 0.000 1.090 843 F CA 0.822 58.887 58.000 0.108 0.000 1.293 843 F CB -0.590 38.463 39.000 0.089 0.000 1.013 843 F HN 0.168 8.468 8.300 0.000 0.000 0.486 844 D N -0.887 119.596 120.400 0.139 0.000 2.123 844 D HA -0.166 4.473 4.640 -0.001 0.000 0.196 844 D C 2.256 178.597 176.300 0.069 0.000 0.992 844 D CA 1.398 55.426 54.000 0.047 0.000 0.833 844 D CB -0.471 40.278 40.800 -0.086 0.000 0.954 844 D HN 0.283 8.653 8.370 0.000 0.000 0.455 845 H N 0.154 119.297 119.070 0.122 0.000 2.321 845 H HA -0.029 4.526 4.556 -0.001 0.000 0.300 845 H C 2.285 177.670 175.328 0.096 0.000 1.087 845 H CA 0.534 56.633 56.048 0.086 0.000 1.319 845 H CB -0.182 29.610 29.762 0.050 0.000 1.379 845 H HN 0.158 8.438 8.280 0.000 0.000 0.501 846 I N 0.771 121.492 120.570 0.251 0.000 2.315 846 I HA -0.178 3.992 4.170 -0.001 0.000 0.248 846 I C 2.188 178.400 176.117 0.159 0.000 1.117 846 I CA 0.944 62.335 61.300 0.152 0.000 1.404 846 I CB -1.087 37.039 38.000 0.209 0.000 1.071 846 I HN 0.186 8.396 8.210 0.000 0.000 0.419 847 T N 0.879 115.581 114.554 0.247 0.000 2.699 847 T HA -0.258 4.091 4.350 -0.001 0.000 0.268 847 T C 1.982 176.828 174.700 0.243 0.000 1.036 847 T CA 1.704 63.953 62.100 0.248 0.000 1.147 847 T CB -0.188 68.809 68.868 0.216 0.000 0.862 847 T HN 0.308 8.548 8.240 0.000 0.000 0.446 848 K N 0.657 121.196 120.400 0.232 0.000 2.032 848 K HA -0.195 4.125 4.320 -0.001 0.000 0.209 848 K C 2.146 178.845 176.600 0.165 0.000 1.048 848 K CA 1.746 58.166 56.287 0.222 0.000 0.927 848 K CB -0.209 32.398 32.500 0.178 0.000 0.712 848 K HN 0.131 8.381 8.250 0.000 0.000 0.441 849 D N -0.221 120.219 120.400 0.068 0.000 2.092 849 D HA -0.188 4.452 4.640 -0.001 0.000 0.193 849 D C 1.864 178.171 176.300 0.012 0.000 0.994 849 D CA 1.392 55.375 54.000 -0.028 0.000 0.828 849 D CB -0.278 40.416 40.800 -0.176 0.000 0.963 849 D HN 0.229 8.599 8.370 0.000 0.000 0.450 850 Y N 0.303 120.642 120.300 0.065 0.000 2.128 850 Y HA -0.171 4.378 4.550 -0.001 0.000 0.284 850 Y C 2.688 178.623 175.900 0.058 0.000 1.154 850 Y CA 1.580 59.706 58.100 0.043 0.000 1.149 850 Y CB -1.018 37.405 38.460 -0.062 0.000 0.976 850 Y HN 0.314 8.594 8.280 0.000 0.000 0.505 851 H N -0.842 118.368 119.070 0.234 0.000 2.353 851 H HA -0.163 4.392 4.556 -0.001 0.000 0.300 851 H C 1.759 177.156 175.328 0.115 0.000 1.090 851 H CA 1.223 57.357 56.048 0.143 0.000 1.327 851 H CB 0.024 29.852 29.762 0.111 0.000 1.383 851 H HN 0.245 8.525 8.280 0.000 0.000 0.508 852 D N -0.755 119.790 120.400 0.241 0.000 2.117 852 D HA -0.182 4.458 4.640 -0.001 0.000 0.197 852 D C 1.981 178.390 176.300 0.182 0.000 0.987 852 D CA 1.162 55.261 54.000 0.165 0.000 0.829 852 D CB -0.423 40.449 40.800 0.119 0.000 0.961 852 D HN 0.574 8.944 8.370 0.000 0.000 0.460 853 H N 0.146 119.267 119.070 0.084 0.000 2.321 853 H HA -0.041 4.515 4.556 -0.001 0.000 0.300 853 H C 2.279 177.650 175.328 0.072 0.000 1.087 853 H CA 0.841 56.929 56.048 0.067 0.000 1.319 853 H CB 0.018 29.824 29.762 0.073 0.000 1.379 853 H HN 0.082 8.362 8.280 0.000 0.000 0.501 854 I N 0.874 121.460 120.570 0.027 0.000 2.315 854 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 854 I C 2.951 179.067 176.117 -0.001 0.000 1.117 854 I CA 0.874 62.147 61.300 -0.045 0.000 1.404 854 I CB -0.318 37.707 38.000 0.041 0.000 1.071 854 I HN 0.312 8.522 8.210 0.000 0.000 0.419 855 A N 0.315 123.170 122.820 0.059 0.000 1.902 855 A HA -0.272 4.048 4.320 -0.001 0.000 0.217 855 A C 2.355 179.952 177.584 0.023 0.000 1.181 855 A CA 1.968 54.032 52.037 0.045 0.000 0.623 855 A CB -0.634 18.402 19.000 0.061 0.000 0.818 855 A HN 0.512 8.662 8.150 0.000 0.000 0.443 856 E N -0.107 120.112 120.200 0.032 0.000 2.031 856 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 856 E C 1.949 178.546 176.600 -0.004 0.000 0.994 856 E CA 1.466 57.883 56.400 0.028 0.000 0.800 856 E CB -0.240 29.502 29.700 0.071 0.000 0.752 856 E HN 0.652 9.012 8.360 0.000 0.000 0.447 857 I N 0.731 121.274 120.570 -0.045 0.000 2.226 857 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 857 I C 2.811 178.896 176.117 -0.054 0.000 1.100 857 I CA 1.103 62.363 61.300 -0.068 0.000 1.374 857 I CB -0.356 37.558 38.000 -0.142 0.000 1.057 857 I HN 0.160 8.370 8.210 0.000 0.000 0.413 858 S N 0.748 116.419 115.700 -0.047 0.000 2.356 858 S HA -0.211 4.259 4.470 -0.001 0.000 0.223 858 S C 2.271 176.847 174.600 -0.039 0.000 1.032 858 S CA 1.501 59.676 58.200 -0.042 0.000 1.005 858 S CB -0.276 62.911 63.200 -0.021 0.000 0.867 858 S HN 0.458 8.768 8.310 0.000 0.000 0.449 859 A N 1.463 124.269 122.820 -0.022 0.000 1.908 859 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 859 A C 2.200 179.768 177.584 -0.026 0.000 1.181 859 A CA 1.741 53.768 52.037 -0.017 0.000 0.627 859 A CB -0.603 18.394 19.000 -0.004 0.000 0.818 859 A HN 0.642 8.792 8.150 0.000 0.000 0.445 860 K N -0.622 119.761 120.400 -0.028 0.000 2.097 860 K HA 0.012 4.331 4.320 -0.001 0.000 0.205 860 K C 1.872 178.441 176.600 -0.051 0.000 1.050 860 K CA 1.227 57.494 56.287 -0.032 0.000 0.938 860 K CB -0.319 32.167 32.500 -0.024 0.000 0.718 860 K HN 0.490 8.740 8.250 0.000 0.000 0.442 861 L N 0.536 121.721 121.223 -0.063 0.000 2.109 861 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 861 L C 2.339 179.138 176.870 -0.118 0.000 1.086 861 L CA 0.572 55.358 54.840 -0.090 0.000 0.760 861 L CB -0.371 41.630 42.059 -0.096 0.000 0.910 861 L HN -0.062 8.168 8.230 0.000 0.000 0.437 862 V N 0.323 120.177 119.914 -0.100 0.000 2.343 862 V HA -0.301 3.819 4.120 -0.001 0.000 0.247 862 V C 2.758 178.804 176.094 -0.081 0.000 1.051 862 V CA 1.860 64.107 62.300 -0.089 0.000 1.036 862 V CB -0.835 30.962 31.823 -0.044 0.000 0.654 862 V HN 0.482 8.672 8.190 0.000 0.000 0.451 863 A N -0.208 122.574 122.820 -0.063 0.000 1.930 863 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 863 A C 2.167 179.695 177.584 -0.093 0.000 1.175 863 A CA 1.679 53.684 52.037 -0.054 0.000 0.627 863 A CB -0.497 18.483 19.000 -0.033 0.000 0.815 863 A HN 0.516 8.666 8.150 0.000 0.000 0.443 864 I N -0.717 119.786 120.570 -0.112 0.000 2.163 864 I HA -0.293 3.877 4.170 -0.001 0.000 0.243 864 I C 2.556 178.532 176.117 -0.236 0.000 1.085 864 I CA 1.267 62.484 61.300 -0.139 0.000 1.347 864 I CB -0.371 37.557 38.000 -0.119 0.000 1.044 864 I HN 0.265 8.475 8.210 0.000 0.000 0.408 865 M N -0.073 119.341 119.600 -0.311 0.000 2.132 865 M HA -0.209 4.270 4.480 -0.001 0.000 0.263 865 M C 1.962 177.793 176.300 -0.782 0.000 1.065 865 M CA 1.682 56.605 55.300 -0.628 0.000 1.122 865 M CB -1.467 30.789 32.600 -0.573 0.000 1.365 865 M HN 0.199 8.489 8.290 0.000 0.000 0.411 866 D N 0.235 120.440 120.400 -0.326 0.000 2.133 866 D HA -0.129 4.510 4.640 -0.001 0.000 0.195 866 D C 1.823 178.009 176.300 -0.189 0.000 0.997 866 D CA 1.800 55.749 54.000 -0.084 0.000 0.840 866 D CB 0.248 41.093 40.800 0.074 0.000 0.947 866 D HN 0.228 8.598 8.370 0.000 0.000 0.452 867 S N -0.592 114.998 115.700 -0.184 0.000 2.383 867 S HA -0.104 4.366 4.470 -0.001 0.000 0.227 867 S C 1.741 176.225 174.600 -0.192 0.000 1.026 867 S CA 0.578 58.684 58.200 -0.155 0.000 0.981 867 S CB -0.345 62.793 63.200 -0.103 0.000 0.818 867 S HN 0.304 8.614 8.310 0.000 0.000 0.472 868 L N 1.172 122.240 121.223 -0.258 0.000 1.989 868 L HA -0.076 4.263 4.340 -0.001 0.000 0.211 868 L C 1.844 178.631 176.870 -0.139 0.000 1.071 868 L CA 1.880 56.587 54.840 -0.223 0.000 0.749 868 L CB -0.756 41.115 42.059 -0.314 0.000 0.890 868 L HN 0.164 8.394 8.230 0.000 0.000 0.431 869 F N 0.026 119.867 119.950 -0.181 0.000 2.134 869 F HA -0.197 4.330 4.527 -0.001 0.000 0.299 869 F C 2.496 178.034 175.800 -0.437 0.000 1.097 869 F CA 1.332 59.178 58.000 -0.258 0.000 1.264 869 F CB -1.431 37.440 39.000 -0.216 0.000 1.001 869 F HN 0.252 8.552 8.300 0.000 0.000 0.479 870 D N 0.454 120.566 120.400 -0.480 0.000 2.104 870 D HA -0.205 4.434 4.640 -0.001 0.000 0.194 870 D C 2.278 178.498 176.300 -0.133 0.000 0.994 870 D CA 1.423 55.182 54.000 -0.401 0.000 0.830 870 D CB -0.208 40.419 40.800 -0.289 0.000 0.959 870 D HN 0.181 8.551 8.370 0.000 0.000 0.452 871 K N -0.208 120.136 120.400 -0.094 0.000 2.026 871 K HA -0.101 4.218 4.320 -0.001 0.000 0.208 871 K C 2.399 179.000 176.600 0.002 0.000 1.048 871 K CA 0.878 57.144 56.287 -0.035 0.000 0.929 871 K CB -0.147 32.333 32.500 -0.033 0.000 0.713 871 K HN 0.213 8.463 8.250 0.000 0.000 0.439 872 L N 0.637 121.869 121.223 0.015 0.000 2.095 872 L HA -0.104 4.236 4.340 -0.001 0.000 0.204 872 L C 2.373 179.283 176.870 0.066 0.000 1.080 872 L CA 0.671 55.543 54.840 0.054 0.000 0.759 872 L CB -0.259 41.843 42.059 0.073 0.000 0.914 872 L HN 0.172 8.402 8.230 0.000 0.000 0.439 873 L N -0.960 120.276 121.223 0.023 0.000 2.291 873 L HA -0.076 4.264 4.340 -0.001 0.000 0.214 873 L C 2.510 179.445 176.870 0.109 0.000 1.120 873 L CA 0.449 55.309 54.840 0.034 0.000 0.799 873 L CB -0.275 41.733 42.059 -0.085 0.000 0.925 873 L HN 0.147 8.377 8.230 0.000 0.000 0.446 874 S N -0.308 115.429 115.700 0.061 0.000 2.474 874 S HA -0.104 4.365 4.470 -0.001 0.000 0.235 874 S C 1.644 176.299 174.600 0.091 0.000 0.997 874 S CA 1.073 59.305 58.200 0.053 0.000 0.949 874 S CB -0.043 63.162 63.200 0.008 0.000 0.766 874 S HN 0.377 8.687 8.310 0.000 0.000 0.517 875 K N -0.065 120.407 120.400 0.121 0.000 2.358 875 K HA 0.151 4.470 4.320 -0.001 0.000 0.197 875 K C -0.288 176.427 176.600 0.192 0.000 1.025 875 K CA -0.279 56.085 56.287 0.129 0.000 1.104 875 K CB 0.286 32.847 32.500 0.102 0.000 0.855 875 K HN 0.297 8.547 8.250 0.000 0.000 0.531 876 Y N 2.803 123.157 120.300 0.089 0.000 2.442 876 Y HA 0.026 4.576 4.550 -0.001 0.000 0.330 876 Y C -0.420 175.536 175.900 0.093 0.000 1.129 876 Y CA -0.190 57.978 58.100 0.114 0.000 1.365 876 Y CB 0.442 38.996 38.460 0.156 0.000 1.233 876 Y HN -0.016 8.264 8.280 0.000 0.000 0.529 877 E N 3.925 123.901 120.200 -0.374 0.000 2.266 877 E HA 0.431 4.780 4.350 -0.001 0.000 0.268 877 E C -1.410 174.763 176.600 -0.712 0.000 0.879 877 E CA -1.178 54.954 56.400 -0.446 0.000 0.762 877 E CB 2.239 31.833 29.700 -0.178 0.000 1.199 877 E HN 0.402 8.762 8.360 0.000 0.000 0.422 878 V N 4.015 123.592 119.914 -0.561 0.000 2.427 878 V HA 0.240 4.360 4.120 -0.001 0.000 0.268 878 V C -0.092 175.875 176.094 -0.212 0.000 1.046 878 V CA 0.241 62.289 62.300 -0.420 0.000 0.970 878 V CB -0.357 31.332 31.823 -0.224 0.000 1.001 878 V HN 0.640 8.830 8.190 0.000 0.000 0.476 879 K N 3.844 124.148 120.400 -0.159 0.000 2.625 879 K HA 0.803 5.122 4.320 -0.001 0.000 0.284 879 K C -0.928 175.635 176.600 -0.062 0.000 0.984 879 K CA -0.860 55.373 56.287 -0.090 0.000 0.865 879 K CB 1.785 34.237 32.500 -0.080 0.000 1.468 879 K HN 0.531 8.781 8.250 0.000 0.000 0.407 880 A N 1.851 124.644 122.820 -0.045 0.000 2.351 880 A HA 0.528 4.848 4.320 -0.001 0.000 0.257 880 A C -1.903 175.662 177.584 -0.032 0.000 1.087 880 A CA -0.941 51.074 52.037 -0.037 0.000 0.798 880 A CB -0.578 18.405 19.000 -0.029 0.000 1.033 880 A HN 0.670 8.820 8.150 0.000 0.000 0.488 881 P HA 0.504 4.924 4.420 0.000 0.000 0.282 881 P C -0.819 176.448 177.300 -0.055 0.000 1.259 881 P CA -0.297 62.780 63.100 -0.039 0.000 0.826 881 P CB 1.254 32.932 31.700 -0.037 0.000 1.064 882 V N -1.242 118.633 119.914 -0.066 0.000 2.628 882 V HA 0.608 4.728 4.120 -0.001 0.000 0.306 882 V C -2.227 173.786 176.094 -0.135 0.000 1.045 882 V CA -2.243 59.996 62.300 -0.101 0.000 0.905 882 V CB 0.878 32.653 31.823 -0.080 0.000 0.997 882 V HN 0.501 8.691 8.190 0.000 0.000 0.436 883 P HA 0.285 4.705 4.420 0.000 0.000 0.275 883 P C 0.014 177.183 177.300 -0.217 0.000 1.228 883 P CA 0.035 62.936 63.100 -0.332 0.000 0.786 883 P CB 1.012 32.174 31.700 -0.897 0.000 0.927 884 S N 1.764 117.400 115.700 -0.107 0.000 2.603 884 S HA 0.216 4.685 4.470 -0.001 0.000 0.268 884 S C -1.716 172.926 174.600 0.070 0.000 1.317 884 S CA -0.933 57.279 58.200 0.021 0.000 1.012 884 S CB 0.297 63.588 63.200 0.151 0.000 0.926 884 S HN 0.224 8.534 8.310 0.000 0.000 0.539 885 P HA -0.091 4.329 4.420 0.000 0.000 0.216 885 P C 1.742 179.141 177.300 0.165 0.000 1.150 885 P CA 0.872 64.029 63.100 0.095 0.000 0.843 885 P CB -0.221 31.528 31.700 0.081 0.000 0.787 886 C N -1.641 117.805 119.300 0.245 0.000 2.413 886 C HA -0.188 4.272 4.460 -0.001 0.000 0.277 886 C C 2.402 177.577 174.990 0.308 0.000 1.228 886 C CA 0.915 60.107 59.018 0.290 0.000 1.731 886 C CB -2.134 25.857 27.740 0.419 0.000 2.042 886 C HN 0.065 8.295 8.230 0.000 0.000 0.468 887 F N 1.252 121.245 119.950 0.071 0.000 2.186 887 F HA 0.043 4.570 4.527 -0.001 0.000 0.299 887 F C 2.652 178.581 175.800 0.214 0.000 1.090 887 F CA 1.440 59.516 58.000 0.126 0.000 1.307 887 F CB -0.798 38.283 39.000 0.135 0.000 1.019 887 F HN 0.240 8.540 8.300 0.000 0.000 0.489 888 R N -0.049 120.632 120.500 0.302 0.000 2.105 888 R HA -0.205 4.134 4.340 -0.001 0.000 0.239 888 R C 2.077 178.517 176.300 0.234 0.000 1.135 888 R CA 1.568 57.833 56.100 0.275 0.000 0.967 888 R CB -0.765 29.594 30.300 0.098 0.000 0.861 888 R HN 0.423 8.693 8.270 0.000 0.000 0.442 889 N N 0.786 119.593 118.700 0.178 0.000 2.171 889 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 889 N C 1.906 177.499 175.510 0.139 0.000 1.021 889 N CA 0.732 53.864 53.050 0.137 0.000 0.854 889 N CB 0.056 38.611 38.487 0.113 0.000 0.994 889 N HN 0.094 8.474 8.380 0.000 0.000 0.426 890 I N 0.993 121.649 120.570 0.142 0.000 2.118 890 I HA -0.386 3.784 4.170 -0.001 0.000 0.241 890 I C 2.477 178.691 176.117 0.161 0.000 1.070 890 I CA 1.123 62.518 61.300 0.157 0.000 1.327 890 I CB -0.392 37.631 38.000 0.039 0.000 1.034 890 I HN 0.354 8.564 8.210 0.000 0.000 0.405 891 C N 0.371 119.766 119.300 0.157 0.000 2.429 891 C HA -0.173 4.287 4.460 -0.001 0.000 0.277 891 C C 2.843 177.872 174.990 0.066 0.000 1.262 891 C CA 0.844 59.911 59.018 0.081 0.000 1.733 891 C CB -0.949 26.851 27.740 0.101 0.000 2.010 891 C HN 0.458 8.688 8.230 0.000 0.000 0.483 892 K N 0.327 120.791 120.400 0.108 0.000 2.044 892 K HA -0.225 4.094 4.320 -0.001 0.000 0.210 892 K C 2.166 178.809 176.600 0.072 0.000 1.049 892 K CA 1.608 57.944 56.287 0.081 0.000 0.927 892 K CB -0.114 32.440 32.500 0.090 0.000 0.713 892 K HN 0.425 8.675 8.250 0.000 0.000 0.443 893 Q N 0.065 119.918 119.800 0.088 0.000 2.123 893 Q HA -0.139 4.200 4.340 -0.001 0.000 0.199 893 Q C 2.031 178.094 176.000 0.105 0.000 0.966 893 Q CA 1.256 57.107 55.803 0.080 0.000 0.845 893 Q CB -0.290 28.488 28.738 0.067 0.000 0.907 893 Q HN 0.324 8.594 8.270 0.000 0.000 0.439 894 M N 0.357 120.041 119.600 0.141 0.000 2.108 894 M HA -0.139 4.340 4.480 -0.001 0.000 0.261 894 M C 1.941 178.346 176.300 0.175 0.000 1.066 894 M CA 1.582 57.004 55.300 0.204 0.000 1.107 894 M CB -0.444 32.247 32.600 0.152 0.000 1.356 894 M HN 0.114 8.404 8.290 0.000 0.000 0.406 895 T N 0.195 114.784 114.554 0.058 0.000 2.708 895 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 895 T C 1.857 176.608 174.700 0.085 0.000 1.037 895 T CA 1.207 63.313 62.100 0.011 0.000 1.146 895 T CB -0.140 68.705 68.868 -0.039 0.000 0.865 895 T HN 0.210 8.450 8.240 0.000 0.000 0.435 896 K N 0.851 121.300 120.400 0.081 0.000 2.097 896 K HA 0.068 4.388 4.320 -0.001 0.000 0.206 896 K C 2.173 178.841 176.600 0.112 0.000 1.049 896 K CA 1.016 57.350 56.287 0.079 0.000 0.933 896 K CB -0.579 31.954 32.500 0.056 0.000 0.717 896 K HN 0.272 8.522 8.250 0.000 0.000 0.442 897 M N 0.447 120.140 119.600 0.155 0.000 2.175 897 M HA -0.121 4.358 4.480 -0.001 0.000 0.264 897 M C 2.072 178.561 176.300 0.316 0.000 1.063 897 M CA 1.585 56.997 55.300 0.186 0.000 1.119 897 M CB -0.566 32.127 32.600 0.155 0.000 1.377 897 M HN 0.263 8.553 8.290 0.000 0.000 0.415 898 H N -0.085 119.171 119.070 0.310 0.000 2.353 898 H HA -0.138 4.418 4.556 -0.001 0.000 0.300 898 H C 1.663 177.061 175.328 0.117 0.000 1.090 898 H CA 2.123 58.283 56.048 0.186 0.000 1.327 898 H CB 0.017 29.622 29.762 -0.262 0.000 1.383 898 H HN 0.528 8.808 8.280 0.000 0.000 0.508 899 E N 0.160 120.435 120.200 0.124 0.000 2.085 899 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 899 E C 2.404 179.036 176.600 0.053 0.000 0.994 899 E CA 0.977 57.418 56.400 0.069 0.000 0.801 899 E CB -0.050 29.692 29.700 0.071 0.000 0.743 899 E HN 0.538 8.898 8.360 0.000 0.000 0.453 900 A N 0.985 123.842 122.820 0.062 0.000 1.873 900 A HA -0.137 4.182 4.320 -0.001 0.000 0.215 900 A C 2.165 179.769 177.584 0.033 0.000 1.186 900 A CA 1.000 53.064 52.037 0.045 0.000 0.616 900 A CB -0.491 18.535 19.000 0.043 0.000 0.823 900 A HN 0.123 8.273 8.150 0.000 0.000 0.442 901 I N -1.935 118.668 120.570 0.055 0.000 2.252 901 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 901 I C 2.348 178.462 176.117 -0.006 0.000 1.102 901 I CA 1.410 62.740 61.300 0.049 0.000 1.385 901 I CB -0.298 37.800 38.000 0.164 0.000 1.064 901 I HN 0.435 8.645 8.210 0.000 0.000 0.414 902 F N 2.006 121.809 119.950 -0.244 0.000 2.171 902 F HA -0.274 4.252 4.527 -0.001 0.000 0.300 902 F C 2.055 177.765 175.800 -0.151 0.000 1.090 902 F CA 2.038 59.859 58.000 -0.299 0.000 1.293 902 F CB -0.244 38.395 39.000 -0.602 0.000 1.013 902 F HN 0.102 8.402 8.300 0.000 0.000 0.486 903 D N -0.165 120.221 120.400 -0.024 0.000 2.178 903 D HA -0.185 4.454 4.640 -0.001 0.000 0.202 903 D C 1.968 178.197 176.300 -0.118 0.000 0.974 903 D CA 1.284 55.250 54.000 -0.056 0.000 0.841 903 D CB -0.051 40.760 40.800 0.019 0.000 0.953 903 D HN 0.361 8.731 8.370 0.000 0.000 0.478 904 L N -0.433 120.727 121.223 -0.104 0.000 2.269 904 L HA 0.323 4.662 4.340 -0.001 0.000 0.200 904 L C 0.402 177.204 176.870 -0.114 0.000 1.069 904 L CA 0.451 55.240 54.840 -0.085 0.000 0.804 904 L CB 0.019 42.050 42.059 -0.048 0.000 0.987 904 L HN -0.026 8.204 8.230 0.000 0.000 0.468 905 L N 0.382 121.525 121.223 -0.133 0.000 2.416 905 L HA 0.381 4.720 4.340 -0.001 0.000 0.262 905 L C -1.931 174.831 176.870 -0.179 0.000 1.093 905 L CA -2.179 52.586 54.840 -0.127 0.000 0.801 905 L CB -0.080 41.931 42.059 -0.080 0.000 1.191 905 L HN -0.029 8.201 8.230 0.000 0.000 0.459 906 P HA -0.015 4.405 4.420 0.000 0.000 0.269 906 P C 0.289 177.504 177.300 -0.142 0.000 1.209 906 P CA -0.094 62.913 63.100 -0.155 0.000 0.776 906 P CB 0.593 32.216 31.700 -0.128 0.000 0.876 907 E N 1.832 121.939 120.200 -0.156 0.000 2.085 907 E HA -0.282 4.067 4.350 -0.001 0.000 0.194 907 E C 1.542 178.147 176.600 0.008 0.000 0.994 907 E CA 1.217 57.563 56.400 -0.090 0.000 0.801 907 E CB -0.048 29.621 29.700 -0.052 0.000 0.743 907 E HN 0.538 8.898 8.360 0.000 0.000 0.453 908 E N -0.504 119.696 120.200 -0.000 0.000 2.153 908 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 908 E C 2.082 178.713 176.600 0.051 0.000 0.988 908 E CA 0.922 57.341 56.400 0.032 0.000 0.811 908 E CB 0.159 29.873 29.700 0.023 0.000 0.746 908 E HN 0.302 8.662 8.360 0.000 0.000 0.466 909 Q N -0.224 119.593 119.800 0.028 0.000 2.079 909 Q HA -0.097 4.243 4.340 -0.001 0.000 0.200 909 Q C 2.247 178.297 176.000 0.082 0.000 0.974 909 Q CA 1.545 57.374 55.803 0.043 0.000 0.840 909 Q CB -0.777 27.963 28.738 0.003 0.000 0.898 909 Q HN 0.261 8.531 8.270 0.000 0.000 0.430 910 T N 2.043 116.654 114.554 0.095 0.000 2.684 910 T HA -0.201 4.148 4.350 -0.001 0.000 0.267 910 T C 1.937 176.826 174.700 0.315 0.000 1.036 910 T CA 1.637 63.869 62.100 0.220 0.000 1.148 910 T CB -0.162 68.828 68.868 0.204 0.000 0.863 910 T HN 0.368 8.608 8.240 0.000 0.000 0.436 911 Q N 0.373 120.301 119.800 0.213 0.000 2.061 911 Q HA -0.067 4.272 4.340 -0.001 0.000 0.204 911 Q C 2.438 178.547 176.000 0.182 0.000 0.984 911 Q CA 1.517 57.435 55.803 0.191 0.000 0.846 911 Q CB -0.334 28.477 28.738 0.121 0.000 0.902 911 Q HN 0.524 8.794 8.270 0.000 0.000 0.421 912 M N -0.143 119.538 119.600 0.134 0.000 2.175 912 M HA -0.147 4.333 4.480 -0.001 0.000 0.264 912 M C 2.121 178.480 176.300 0.098 0.000 1.063 912 M CA 0.829 56.191 55.300 0.103 0.000 1.119 912 M CB -0.230 32.417 32.600 0.078 0.000 1.377 912 M HN 0.214 8.504 8.290 0.000 0.000 0.415 913 L N -0.088 121.198 121.223 0.105 0.000 2.046 913 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 913 L C 1.922 178.768 176.870 -0.040 0.000 1.077 913 L CA 1.985 56.835 54.840 0.017 0.000 0.747 913 L CB -0.828 41.226 42.059 -0.007 0.000 0.896 913 L HN 0.117 8.347 8.230 0.000 0.000 0.432 914 F N -1.618 118.382 119.950 0.084 0.000 2.325 914 F HA -0.140 4.386 4.527 -0.001 0.000 0.299 914 F C 2.164 178.015 175.800 0.084 0.000 1.090 914 F CA 0.625 58.680 58.000 0.091 0.000 1.392 914 F CB -0.294 38.760 39.000 0.090 0.000 1.053 914 F HN 0.100 8.400 8.300 0.000 0.000 0.521 915 L N 0.377 121.715 121.223 0.193 0.000 2.083 915 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 915 L C 2.279 179.210 176.870 0.101 0.000 1.083 915 L CA 1.748 56.669 54.840 0.134 0.000 0.752 915 L CB -0.581 41.541 42.059 0.104 0.000 0.899 915 L HN -0.006 8.224 8.230 0.000 0.000 0.433 916 R N -0.981 119.559 120.500 0.066 0.000 2.073 916 R HA -0.044 4.295 4.340 -0.001 0.000 0.229 916 R C 2.270 178.612 176.300 0.069 0.000 1.120 916 R CA 1.462 57.592 56.100 0.049 0.000 0.967 916 R CB -0.392 29.919 30.300 0.018 0.000 0.862 916 R HN 0.327 8.597 8.270 0.000 0.000 0.436 917 I N 1.328 121.916 120.570 0.030 0.000 2.163 917 I HA -0.315 3.855 4.170 -0.001 0.000 0.243 917 I C 2.196 178.481 176.117 0.281 0.000 1.085 917 I CA 1.389 62.755 61.300 0.110 0.000 1.347 917 I CB -0.371 37.560 38.000 -0.115 0.000 1.044 917 I HN 0.198 8.408 8.210 0.000 0.000 0.408 918 N N 1.099 119.938 118.700 0.232 0.000 2.149 918 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 918 N C 1.765 177.389 175.510 0.189 0.000 1.019 918 N CA 1.609 54.811 53.050 0.253 0.000 0.857 918 N CB -0.073 38.553 38.487 0.232 0.000 0.997 918 N HN 0.347 8.727 8.380 0.000 0.000 0.426 919 A N -0.579 122.326 122.820 0.140 0.000 1.902 919 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 919 A C 2.358 179.989 177.584 0.078 0.000 1.181 919 A CA 1.874 53.962 52.037 0.085 0.000 0.623 919 A CB -1.240 17.796 19.000 0.061 0.000 0.818 919 A HN 0.417 8.567 8.150 0.000 0.000 0.443 920 S N -1.702 114.095 115.700 0.161 0.000 2.356 920 S HA -0.233 4.237 4.470 -0.001 0.000 0.223 920 S C 1.907 176.653 174.600 0.243 0.000 1.032 920 S CA 1.713 60.060 58.200 0.245 0.000 1.005 920 S CB -0.624 62.819 63.200 0.405 0.000 0.867 920 S HN 0.677 8.987 8.310 0.000 0.000 0.449 921 Y N 1.987 122.246 120.300 -0.068 0.000 2.114 921 Y HA -0.188 4.361 4.550 -0.001 0.000 0.282 921 Y C 2.208 177.870 175.900 -0.396 0.000 1.165 921 Y CA 2.286 59.999 58.100 -0.645 0.000 1.148 921 Y CB -0.341 37.517 38.460 -1.003 0.000 0.972 921 Y HN 0.233 8.513 8.280 0.000 0.000 0.504 922 K N -0.203 120.058 120.400 -0.232 0.000 2.057 922 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 922 K C 2.053 178.477 176.600 -0.294 0.000 1.049 922 K CA 1.315 57.425 56.287 -0.294 0.000 0.931 922 K CB -0.308 32.130 32.500 -0.103 0.000 0.714 922 K HN 0.338 8.588 8.250 0.000 0.000 0.440 923 L N 0.901 121.994 121.223 -0.217 0.000 2.046 923 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 923 L C 2.425 179.104 176.870 -0.319 0.000 1.077 923 L CA 1.839 56.529 54.840 -0.250 0.000 0.747 923 L CB -0.912 40.995 42.059 -0.254 0.000 0.896 923 L HN 0.384 8.614 8.230 0.000 0.000 0.432 924 H N -1.224 117.723 119.070 -0.205 0.000 2.357 924 H HA -0.136 4.419 4.556 -0.001 0.000 0.301 924 H C 2.084 177.236 175.328 -0.294 0.000 1.082 924 H CA 1.194 57.122 56.048 -0.200 0.000 1.342 924 H CB -0.050 29.624 29.762 -0.147 0.000 1.389 924 H HN 0.184 8.464 8.280 0.000 0.000 0.511 925 L N 1.655 122.632 121.223 -0.409 0.000 2.056 925 L HA -0.105 4.235 4.340 -0.001 0.000 0.207 925 L C 2.445 179.139 176.870 -0.294 0.000 1.078 925 L CA 1.652 56.217 54.840 -0.459 0.000 0.749 925 L CB -0.522 41.055 42.059 -0.803 0.000 0.901 925 L HN 0.007 8.237 8.230 0.000 0.000 0.433 926 K N -0.221 120.003 120.400 -0.294 0.000 2.032 926 K HA -0.282 4.037 4.320 -0.001 0.000 0.209 926 K C 2.322 178.856 176.600 -0.109 0.000 1.048 926 K CA 1.942 58.102 56.287 -0.212 0.000 0.927 926 K CB -0.194 32.202 32.500 -0.173 0.000 0.712 926 K HN 0.345 8.595 8.250 0.000 0.000 0.441 927 K N 0.512 120.855 120.400 -0.095 0.000 2.026 927 K HA -0.253 4.067 4.320 -0.001 0.000 0.208 927 K C 2.276 178.896 176.600 0.033 0.000 1.048 927 K CA 1.900 58.169 56.287 -0.030 0.000 0.929 927 K CB -0.070 32.407 32.500 -0.039 0.000 0.713 927 K HN 0.088 8.338 8.250 0.000 0.000 0.439 928 Q N 0.932 120.752 119.800 0.034 0.000 2.079 928 Q HA -0.060 4.280 4.340 -0.001 0.000 0.200 928 Q C 2.014 178.100 176.000 0.144 0.000 0.974 928 Q CA 1.386 57.265 55.803 0.126 0.000 0.840 928 Q CB -0.126 28.705 28.738 0.155 0.000 0.898 928 Q HN 0.392 8.662 8.270 0.000 0.000 0.430 929 L N -0.378 120.885 121.223 0.067 0.000 2.083 929 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 929 L C 2.403 179.332 176.870 0.098 0.000 1.083 929 L CA 1.285 56.168 54.840 0.072 0.000 0.752 929 L CB -0.515 41.518 42.059 -0.042 0.000 0.899 929 L HN 0.172 8.402 8.230 0.000 0.000 0.433 930 S N -1.204 114.546 115.700 0.084 0.000 2.368 930 S HA -0.263 4.207 4.470 -0.001 0.000 0.225 930 S C 1.956 176.618 174.600 0.104 0.000 1.030 930 S CA 1.555 59.810 58.200 0.091 0.000 0.999 930 S CB -0.394 62.848 63.200 0.070 0.000 0.844 930 S HN 0.548 8.858 8.310 0.000 0.000 0.459 931 H N 1.276 120.365 119.070 0.030 0.000 2.387 931 H HA 0.109 4.664 4.556 -0.001 0.000 0.299 931 H C 1.569 176.914 175.328 0.027 0.000 1.090 931 H CA 1.340 57.405 56.048 0.027 0.000 1.332 931 H CB -0.310 29.469 29.762 0.028 0.000 1.386 931 H HN 0.287 8.567 8.280 0.000 0.000 0.516 932 L N 0.092 121.277 121.223 -0.063 0.000 2.599 932 L HA -0.025 4.314 4.340 -0.001 0.000 0.230 932 L C 0.280 177.112 176.870 -0.063 0.000 1.141 932 L CA 0.426 55.197 54.840 -0.116 0.000 0.877 932 L CB -0.214 41.829 42.059 -0.027 0.000 1.009 932 L HN 0.393 8.623 8.230 0.000 0.000 0.447 933 N N -0.248 118.441 118.700 -0.019 0.000 2.721 933 N HA -0.152 4.588 4.740 -0.001 0.000 0.249 933 N C -0.406 175.132 175.510 0.047 0.000 1.072 933 N CA 0.426 53.484 53.050 0.013 0.000 0.710 933 N CB -1.607 36.870 38.487 -0.017 0.000 0.993 933 N HN 0.084 8.464 8.380 0.000 0.000 0.547 934 V N 1.718 121.692 119.914 0.100 0.000 2.383 934 V HA 0.533 4.653 4.120 -0.001 0.000 0.275 934 V C 0.969 177.241 176.094 0.297 0.000 1.036 934 V CA -0.694 61.705 62.300 0.166 0.000 0.889 934 V CB 1.327 33.269 31.823 0.197 0.000 0.985 934 V HN 0.262 8.452 8.190 0.000 0.000 0.459 935 I N 2.191 122.853 120.570 0.154 0.000 3.067 935 I HA 0.662 4.832 4.170 -0.001 0.000 0.312 935 I C 0.007 175.885 176.117 -0.399 0.000 1.073 935 I CA -0.992 60.329 61.300 0.035 0.000 1.016 935 I CB 2.431 40.430 38.000 -0.001 0.000 1.227 935 I HN 0.544 8.755 8.210 0.000 0.000 0.456 936 N N 1.892 120.167 118.700 -0.707 0.000 3.188 936 N HA 0.059 4.799 4.740 -0.001 0.000 0.279 936 N C -0.444 174.788 175.510 -0.464 0.000 1.213 936 N CA -0.473 51.982 53.050 -0.992 0.000 1.138 936 N CB -0.196 37.356 38.487 -1.557 0.000 1.417 936 N HN 0.774 9.154 8.380 0.000 0.000 0.526 937 D N -0.938 119.275 120.400 -0.312 0.000 2.402 937 D HA 0.160 4.800 4.640 -0.001 0.000 0.216 937 D C 1.165 177.377 176.300 -0.147 0.000 1.128 937 D CA -0.130 53.760 54.000 -0.183 0.000 0.833 937 D CB -0.281 40.445 40.800 -0.122 0.000 0.971 937 D HN 0.429 8.799 8.370 0.000 0.000 0.503 938 G N -0.387 108.311 108.800 -0.171 0.000 2.184 938 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.264 938 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.264 938 G C 0.714 175.565 174.900 -0.081 0.000 0.975 938 G CA 0.154 45.186 45.100 -0.114 0.000 0.642 938 G HN 0.793 9.083 8.290 0.000 0.000 0.536 939 G N 0.113 108.863 108.800 -0.084 0.000 2.621 939 G HA2 0.568 4.527 3.960 -0.001 0.000 0.271 939 G HA3 0.568 4.527 3.960 -0.001 0.000 0.271 939 G C -0.162 174.713 174.900 -0.040 0.000 1.236 939 G CA -0.039 45.028 45.100 -0.055 0.000 0.958 939 G HN 0.131 8.421 8.290 0.000 0.000 0.512 940 P HA -0.126 4.294 4.420 0.000 0.000 0.218 940 P C 1.458 178.753 177.300 -0.009 0.000 1.149 940 P CA 1.237 64.327 63.100 -0.018 0.000 0.817 940 P CB 0.214 31.903 31.700 -0.019 0.000 0.785 941 Q N -0.587 119.208 119.800 -0.008 0.000 2.079 941 Q HA -0.152 4.187 4.340 -0.001 0.000 0.200 941 Q C 2.305 178.340 176.000 0.057 0.000 0.974 941 Q CA 1.191 57.002 55.803 0.014 0.000 0.840 941 Q CB -0.590 28.156 28.738 0.014 0.000 0.898 941 Q HN 0.201 8.471 8.270 0.000 0.000 0.430 942 N N 0.731 119.444 118.700 0.022 0.000 2.061 942 N HA -0.152 4.588 4.740 -0.001 0.000 0.193 942 N C 1.818 177.367 175.510 0.065 0.000 1.030 942 N CA 1.805 54.862 53.050 0.011 0.000 0.856 942 N CB -0.654 37.726 38.487 -0.178 0.000 1.023 942 N HN 0.279 8.659 8.380 0.000 0.000 0.424 943 G N 0.803 109.616 108.800 0.021 0.000 2.440 943 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.218 943 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.218 943 G C 1.768 176.697 174.900 0.048 0.000 1.154 943 G CA 0.841 45.958 45.100 0.029 0.000 0.767 943 G HN 0.370 8.660 8.290 0.000 0.000 0.552 944 L N 0.006 121.253 121.223 0.041 0.000 2.056 944 L HA -0.050 4.289 4.340 -0.001 0.000 0.207 944 L C 3.007 179.902 176.870 0.040 0.000 1.078 944 L CA 0.393 55.247 54.840 0.023 0.000 0.749 944 L CB -0.436 41.621 42.059 -0.003 0.000 0.901 944 L HN 0.092 8.322 8.230 0.000 0.000 0.433 945 V N -0.686 119.298 119.914 0.117 0.000 2.343 945 V HA -0.281 3.839 4.120 -0.001 0.000 0.247 945 V C 2.555 178.748 176.094 0.166 0.000 1.051 945 V CA 2.304 64.701 62.300 0.161 0.000 1.036 945 V CB -0.759 31.273 31.823 0.347 0.000 0.654 945 V HN 0.467 8.657 8.190 0.000 0.000 0.451 946 T N 0.433 115.123 114.554 0.226 0.000 2.720 946 T HA -0.214 4.135 4.350 -0.001 0.000 0.268 946 T C 2.029 176.813 174.700 0.141 0.000 1.037 946 T CA 1.764 63.990 62.100 0.210 0.000 1.144 946 T CB -0.408 68.566 68.868 0.176 0.000 0.864 946 T HN 0.588 8.828 8.240 0.000 0.000 0.444 947 A N 1.436 124.310 122.820 0.090 0.000 1.898 947 A HA -0.120 4.200 4.320 -0.001 0.000 0.216 947 A C 2.190 179.816 177.584 0.070 0.000 1.181 947 A CA 1.664 53.744 52.037 0.073 0.000 0.620 947 A CB -0.669 18.353 19.000 0.036 0.000 0.819 947 A HN 0.326 8.476 8.150 0.000 0.000 0.442 948 D N -0.293 120.079 120.400 -0.047 0.000 2.104 948 D HA -0.115 4.524 4.640 -0.001 0.000 0.194 948 D C 2.032 178.407 176.300 0.125 0.000 0.994 948 D CA 1.461 55.325 54.000 -0.227 0.000 0.830 948 D CB -0.261 40.000 40.800 -0.899 0.000 0.959 948 D HN 0.145 8.515 8.370 0.000 0.000 0.452 949 V N 0.994 121.026 119.914 0.197 0.000 2.407 949 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 949 V C 2.454 178.764 176.094 0.360 0.000 1.055 949 V CA 1.698 64.239 62.300 0.402 0.000 1.049 949 V CB -0.714 31.275 31.823 0.276 0.000 0.662 949 V HN 0.209 8.399 8.190 0.000 0.000 0.455 950 A N -0.666 122.310 122.820 0.260 0.000 1.933 950 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 950 A C 2.085 179.805 177.584 0.226 0.000 1.175 950 A CA 1.844 54.006 52.037 0.208 0.000 0.628 950 A CB -0.669 18.426 19.000 0.159 0.000 0.814 950 A HN 0.519 8.669 8.150 0.000 0.000 0.444 951 F N -0.865 119.172 119.950 0.145 0.000 2.134 951 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 951 F C 2.110 177.989 175.800 0.131 0.000 1.097 951 F CA 1.827 59.903 58.000 0.127 0.000 1.264 951 F CB -0.536 38.552 39.000 0.146 0.000 1.001 951 F HN 0.415 8.715 8.300 0.000 0.000 0.479 952 Y N 1.085 121.496 120.300 0.185 0.000 2.097 952 Y HA -0.284 4.266 4.550 -0.001 0.000 0.282 952 Y C 2.800 178.602 175.900 -0.163 0.000 1.152 952 Y CA 2.754 60.822 58.100 -0.054 0.000 1.136 952 Y CB -1.008 37.396 38.460 -0.093 0.000 0.975 952 Y HN 0.177 8.457 8.280 0.000 0.000 0.498 953 T N -2.517 112.053 114.554 0.026 0.000 2.821 953 T HA -0.059 4.290 4.350 -0.001 0.000 0.267 953 T C 2.175 176.759 174.700 -0.194 0.000 1.046 953 T CA 1.111 63.150 62.100 -0.101 0.000 1.139 953 T CB -1.358 67.553 68.868 0.071 0.000 0.871 953 T HN 0.428 8.668 8.240 0.000 0.000 0.454 954 G N 1.609 110.310 108.800 -0.166 0.000 2.421 954 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.216 954 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.216 954 G C 1.580 176.289 174.900 -0.318 0.000 1.171 954 G CA 0.867 45.844 45.100 -0.204 0.000 0.775 954 G HN 0.606 8.896 8.290 0.000 0.000 0.543 955 N N -0.195 118.229 118.700 -0.460 0.000 2.120 955 N HA -0.065 4.674 4.740 -0.001 0.000 0.188 955 N C 1.963 177.198 175.510 -0.458 0.000 1.024 955 N CA 0.856 53.614 53.050 -0.488 0.000 0.852 955 N CB -0.170 37.959 38.487 -0.597 0.000 1.003 955 N HN 0.232 8.612 8.380 0.000 0.000 0.424 956 L N 1.201 122.107 121.223 -0.528 0.000 2.017 956 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 956 L C 1.775 178.402 176.870 -0.405 0.000 1.073 956 L CA 1.740 56.266 54.840 -0.523 0.000 0.745 956 L CB -0.529 41.137 42.059 -0.655 0.000 0.894 956 L HN 0.223 8.453 8.230 0.000 0.000 0.432 957 Q N -0.831 118.782 119.800 -0.312 0.000 2.369 957 Q HA 0.016 4.355 4.340 -0.001 0.000 0.206 957 Q C 1.947 177.804 176.000 -0.240 0.000 0.963 957 Q CA 1.087 56.753 55.803 -0.227 0.000 0.894 957 Q CB -0.119 28.528 28.738 -0.152 0.000 0.965 957 Q HN 0.663 8.933 8.270 0.000 0.000 0.475 958 A N 0.434 123.087 122.820 -0.277 0.000 2.208 958 A HA 0.123 4.442 4.320 -0.001 0.000 0.209 958 A C 0.999 178.383 177.584 -0.332 0.000 1.161 958 A CA -0.070 51.812 52.037 -0.259 0.000 0.782 958 A CB -0.078 18.782 19.000 -0.233 0.000 0.816 958 A HN 0.180 8.330 8.150 0.000 0.000 0.477 959 L N 0.806 121.749 121.223 -0.467 0.000 2.456 959 L HA 0.086 4.425 4.340 -0.001 0.000 0.272 959 L C 0.445 176.972 176.870 -0.572 0.000 1.189 959 L CA -0.339 54.080 54.840 -0.701 0.000 0.846 959 L CB 0.424 41.742 42.059 -1.236 0.000 1.111 959 L HN 0.171 8.401 8.230 0.000 0.000 0.475 960 K N 2.247 122.333 120.400 -0.524 0.000 2.491 960 K HA 0.010 4.329 4.320 -0.001 0.000 0.279 960 K C 0.990 177.465 176.600 -0.209 0.000 1.026 960 K CA 0.986 57.017 56.287 -0.426 0.000 1.070 960 K CB 0.129 32.132 32.500 -0.829 0.000 0.887 960 K HN 0.953 9.203 8.250 0.000 0.000 0.481 961 G N 2.474 111.242 108.800 -0.054 0.000 2.195 961 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.246 961 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.246 961 G C 0.513 175.426 174.900 0.022 0.000 0.984 961 G CA -0.051 45.103 45.100 0.090 0.000 0.633 961 G HN 0.568 8.858 8.290 0.000 0.000 0.525 962 L N 0.168 121.341 121.223 -0.084 0.000 2.769 962 L HA 0.246 4.585 4.340 -0.001 0.000 0.240 962 L C 2.261 179.075 176.870 -0.092 0.000 1.163 962 L CA -0.230 54.550 54.840 -0.099 0.000 0.962 962 L CB -0.020 41.909 42.059 -0.217 0.000 1.258 962 L HN -0.028 8.202 8.230 0.000 0.000 0.513 963 K N 0.596 120.948 120.400 -0.080 0.000 2.152 963 K HA -0.133 4.187 4.320 -0.001 0.000 0.206 963 K C 0.798 177.374 176.600 -0.040 0.000 1.048 963 K CA 1.236 57.482 56.287 -0.068 0.000 0.933 963 K CB 0.032 32.499 32.500 -0.055 0.000 0.721 963 K HN 0.345 8.595 8.250 0.000 0.000 0.447 964 D N 0.321 120.709 120.400 -0.020 0.000 2.369 964 D HA 0.078 4.718 4.640 -0.001 0.000 0.211 964 D C 0.442 176.747 176.300 0.007 0.000 1.077 964 D CA -0.057 53.941 54.000 -0.004 0.000 0.842 964 D CB 0.372 41.174 40.800 0.004 0.000 0.947 964 D HN 0.076 8.446 8.370 0.000 0.000 0.509 965 L N 1.620 122.846 121.223 0.006 0.000 2.525 965 L HA 0.002 4.341 4.340 -0.001 0.000 0.278 965 L C 0.379 177.265 176.870 0.026 0.000 1.218 965 L CA 0.531 55.386 54.840 0.025 0.000 0.878 965 L CB 0.390 42.467 42.059 0.030 0.000 1.127 965 L HN -0.263 7.967 8.230 0.000 0.000 0.492 966 D N 4.275 124.698 120.400 0.038 0.000 2.396 966 D HA 0.217 4.856 4.640 -0.001 0.000 0.225 966 D C 0.896 177.229 176.300 0.055 0.000 1.121 966 D CA -0.178 53.846 54.000 0.041 0.000 0.853 966 D CB 1.689 42.511 40.800 0.037 0.000 1.043 966 D HN 0.411 8.781 8.370 0.000 0.000 0.500 967 L N 1.761 123.021 121.223 0.062 0.000 2.341 967 L HA 0.005 4.344 4.340 -0.001 0.000 0.214 967 L C 0.583 177.505 176.870 0.085 0.000 1.115 967 L CA 0.027 54.919 54.840 0.086 0.000 0.820 967 L CB -0.187 41.935 42.059 0.104 0.000 0.944 967 L HN 0.353 8.583 8.230 0.000 0.000 0.452 968 N N 0.639 119.382 118.700 0.072 0.000 2.714 968 N HA -0.260 4.479 4.740 -0.001 0.000 0.252 968 N C 0.930 176.483 175.510 0.072 0.000 1.014 968 N CA 0.702 53.792 53.050 0.067 0.000 0.735 968 N CB -0.593 37.927 38.487 0.055 0.000 0.924 968 N HN 0.257 8.637 8.380 0.000 0.000 0.540 969 M N 0.338 119.991 119.600 0.089 0.000 2.279 969 M HA 0.020 4.499 4.480 -0.001 0.000 0.264 969 M C 2.020 178.362 176.300 0.070 0.000 1.062 969 M CA 1.853 57.204 55.300 0.085 0.000 1.099 969 M CB -0.232 32.442 32.600 0.124 0.000 1.394 969 M HN 0.354 8.644 8.290 0.000 0.000 0.426 970 A N -0.604 122.290 122.820 0.124 0.000 2.125 970 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 970 A C 1.892 179.570 177.584 0.157 0.000 1.156 970 A CA 1.621 53.784 52.037 0.209 0.000 0.671 970 A CB -0.881 18.236 19.000 0.194 0.000 0.794 970 A HN 0.669 8.819 8.150 0.000 0.000 0.459 971 E N -0.011 120.227 120.200 0.064 0.000 2.333 971 E HA -0.158 4.192 4.350 -0.001 0.000 0.198 971 E C 1.722 178.294 176.600 -0.046 0.000 1.007 971 E CA 1.046 57.463 56.400 0.028 0.000 0.845 971 E CB -0.460 29.245 29.700 0.009 0.000 0.766 971 E HN 0.969 9.329 8.360 0.000 0.000 0.507 972 I N -2.648 117.818 120.570 -0.173 0.000 2.700 972 I HA -0.138 4.031 4.170 -0.001 0.000 0.261 972 I C 1.303 177.177 176.117 -0.405 0.000 1.219 972 I CA 1.072 62.143 61.300 -0.381 0.000 1.463 972 I CB -0.324 37.318 38.000 -0.597 0.000 1.092 972 I HN 0.090 8.300 8.210 0.000 0.000 0.452 973 W N 1.855 123.157 121.300 0.004 0.000 3.114 973 W HA 0.258 4.917 4.660 -0.001 0.000 0.279 973 W C 1.285 177.807 176.519 0.005 0.000 1.277 973 W CA -0.643 56.707 57.345 0.008 0.000 1.630 973 W CB 0.181 29.649 29.460 0.014 0.000 1.087 973 W HN 0.050 8.230 8.180 0.000 0.000 0.637 974 E N 0.000 120.309 120.200 0.181 0.000 2.725 974 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 974 E CA 0.000 56.467 56.400 0.112 0.000 0.976 974 E CB 0.000 29.741 29.700 0.068 0.000 0.812 974 E HN 0.000 8.360 8.360 0.000 0.000 0.440