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 2oii_1_C DATA FIRST_RESID 846 DATA SEQUENCE PVPQVAFSAA LSLPRSEPGT VPFDRVLLND GGYYDPETGV FTAPLAGRYL DATA SEQUENCE LSAVLTGHRH EKVEAVLSRS NQGVARVDSG GXXXXXXXXX XXXXXXXXXX DATA SEQUENCE TLGVFSLILP LQAGDTVCVD LVMGQLAHSE EPLTIFSGAL LYGDPELEHA 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 846 P HA 0.000 nan 4.420 nan 0.000 0.216 846 P C 0.000 177.279 177.300 -0.035 0.000 1.155 846 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 846 P CB 0.000 31.691 31.700 -0.016 0.000 0.726 847 V N 1.187 121.086 119.914 -0.025 0.000 2.398 847 V HA 0.260 4.346 4.120 -0.057 0.000 0.282 847 V C -0.661 175.423 176.094 -0.017 0.000 1.014 847 V CA -0.808 61.472 62.300 -0.032 0.000 0.838 847 V CB 2.654 34.464 31.823 -0.020 0.000 1.018 847 V HN 0.109 8.291 8.190 -0.013 0.000 0.432 848 P HA -0.012 4.419 4.420 0.018 0.000 0.226 848 P C -0.695 176.609 177.300 0.007 0.000 1.153 848 P CA 0.231 63.328 63.100 -0.004 0.000 0.777 848 P CB 0.787 32.470 31.700 -0.028 0.000 0.794 849 Q N -0.828 118.968 119.800 -0.007 0.000 2.402 849 Q HA -0.274 4.063 4.340 -0.004 0.000 0.370 849 Q C -1.613 174.403 176.000 0.026 0.000 1.334 849 Q CA 0.378 56.185 55.803 0.007 0.000 1.151 849 Q CB -0.650 28.099 28.738 0.018 0.000 1.324 849 Q HN 0.127 8.336 8.270 -0.023 0.047 0.332 850 V N -0.107 119.807 119.914 -0.001 0.000 2.555 850 V HA 0.135 4.316 4.120 0.101 0.000 0.302 850 V C -2.132 173.955 176.094 -0.011 0.000 1.038 850 V CA -1.055 61.255 62.300 0.017 0.000 0.887 850 V CB 1.560 33.293 31.823 -0.149 0.000 0.991 850 V HN -0.332 7.842 8.190 -0.026 0.000 0.434 851 A N 4.787 127.635 122.820 0.047 0.000 2.454 851 A HA 0.379 4.478 4.320 -0.368 0.000 0.302 851 A C -2.108 175.509 177.584 0.055 0.000 1.079 851 A CA -1.216 50.751 52.037 -0.117 0.000 0.731 851 A CB 3.413 22.390 19.000 -0.039 0.000 1.299 851 A HN 0.243 8.484 8.150 0.152 0.000 0.413 852 F N -4.756 115.303 119.950 0.182 0.000 2.622 852 F HA 0.886 5.790 4.527 0.228 -0.240 0.318 852 F C -2.327 173.671 175.800 0.330 0.000 1.135 852 F CA -1.456 56.706 58.000 0.270 0.000 1.015 852 F CB 2.846 42.060 39.000 0.356 0.000 1.275 852 F HN -0.225 7.628 8.300 -0.745 0.000 0.457 853 S N 1.435 117.423 115.700 0.479 0.000 2.583 853 S HA 0.330 5.324 4.470 0.587 -0.172 0.294 853 S C -2.157 172.633 174.600 0.317 0.000 1.121 853 S CA 0.156 58.605 58.200 0.416 0.000 0.910 853 S CB 1.887 65.228 63.200 0.236 0.000 1.102 853 S HN -0.189 8.364 8.310 0.405 0.000 0.451 854 A N 4.587 127.595 122.820 0.314 0.000 2.515 854 A HA 0.911 5.552 4.320 0.271 -0.159 0.296 854 A C -2.707 175.035 177.584 0.262 0.000 1.094 854 A CA -1.842 50.368 52.037 0.288 0.000 0.718 854 A CB 4.130 23.326 19.000 0.326 0.000 1.307 854 A HN -0.275 8.101 8.150 0.377 0.000 0.408 855 A N -1.257 121.705 122.820 0.237 0.000 2.365 855 A HA 0.525 4.957 4.320 0.187 0.000 0.318 855 A C -2.420 175.271 177.584 0.180 0.000 1.091 855 A CA -1.303 50.846 52.037 0.186 0.000 0.763 855 A CB 2.988 22.069 19.000 0.136 0.000 1.248 855 A HN -0.101 8.193 8.150 0.239 0.000 0.442 856 L N 0.130 121.449 121.223 0.161 0.000 2.317 856 L HA 0.362 4.785 4.340 0.139 0.000 0.281 856 L C -0.662 176.265 176.870 0.095 0.000 1.024 856 L CA -0.689 54.232 54.840 0.136 0.000 0.810 856 L CB 1.874 44.022 42.059 0.148 0.000 1.240 856 L HN 0.409 8.732 8.230 0.156 0.000 0.427 857 S N 4.543 120.286 115.700 0.073 0.000 3.004 857 S HA 0.075 4.579 4.470 0.056 0.000 0.244 857 S C -1.061 173.563 174.600 0.040 0.000 0.870 857 S CA -0.250 57.983 58.200 0.054 0.000 1.267 857 S CB 0.408 63.638 63.200 0.050 0.000 1.208 857 S HN 0.384 8.735 8.310 0.069 0.000 0.624 858 L N -0.917 120.329 121.223 0.038 0.000 2.587 858 L HA -0.113 4.237 4.340 0.017 0.000 0.315 858 L C -0.604 176.280 176.870 0.023 0.000 1.288 858 L CA 0.160 55.016 54.840 0.025 0.000 0.849 858 L CB -0.785 41.291 42.059 0.027 0.000 1.080 858 L HN -0.569 7.689 8.230 0.047 0.000 0.541 859 P HA -0.094 4.334 4.420 0.014 0.000 0.199 859 P C -0.673 176.637 177.300 0.016 0.000 1.146 859 P CA 1.420 64.528 63.100 0.014 0.000 0.905 859 P CB 0.560 32.265 31.700 0.009 0.000 0.737 860 R N -1.683 118.826 120.500 0.014 0.000 3.379 860 R HA 0.159 4.510 4.340 0.018 0.000 0.189 860 R C -0.971 175.339 176.300 0.017 0.000 1.353 860 R CA -0.879 55.230 56.100 0.015 0.000 0.804 860 R CB 0.843 31.149 30.300 0.011 0.000 1.496 860 R HN -0.533 7.744 8.270 0.012 0.000 0.465 861 S N 1.717 117.426 115.700 0.015 0.000 3.116 861 S HA -0.208 4.273 4.470 0.018 0.000 0.367 861 S C -0.087 174.523 174.600 0.015 0.000 1.202 861 S CA 0.850 59.059 58.200 0.015 0.000 1.018 861 S CB 0.022 63.228 63.200 0.011 0.000 0.726 861 S HN 0.023 8.341 8.310 0.013 0.000 0.506 862 E N 6.665 126.876 120.200 0.019 0.000 2.227 862 E HA 0.242 4.601 4.350 0.014 0.000 0.268 862 E C -0.989 175.620 176.600 0.016 0.000 0.990 862 E CA -2.873 53.538 56.400 0.018 0.000 0.856 862 E CB 1.139 30.854 29.700 0.025 0.000 1.159 862 E HN 0.130 8.504 8.360 0.023 0.000 0.401 863 P HA -0.002 4.423 4.420 0.009 0.000 0.230 863 P C -1.278 176.031 177.300 0.014 0.000 1.158 863 P CA 0.391 63.497 63.100 0.010 0.000 0.769 863 P CB 0.474 32.178 31.700 0.007 0.000 0.807 864 G N -0.744 108.067 108.800 0.018 0.000 2.565 864 G HA2 -0.034 3.939 3.960 0.022 0.000 0.142 864 G HA3 -0.034 3.937 3.960 0.019 0.000 0.142 864 G C -2.227 172.691 174.900 0.029 0.000 1.181 864 G CA -0.184 44.929 45.100 0.022 0.000 1.066 864 G HN -0.419 7.824 8.290 0.020 0.058 0.530 865 T N 1.479 116.051 114.554 0.031 0.000 2.860 865 T HA 0.012 4.388 4.350 0.044 0.000 0.299 865 T C 0.046 174.775 174.700 0.047 0.000 1.045 865 T CA 0.760 62.885 62.100 0.040 0.000 1.071 865 T CB 0.504 69.394 68.868 0.037 0.000 0.985 865 T HN -0.196 8.060 8.240 0.026 0.000 0.537 866 V N -0.580 119.371 119.914 0.061 0.000 2.539 866 V HA 0.538 4.898 4.120 0.059 -0.205 0.292 866 V C -1.108 175.049 176.094 0.105 0.000 1.045 866 V CA -3.535 58.809 62.300 0.074 0.000 0.945 866 V CB 0.559 32.430 31.823 0.081 0.000 0.993 866 V HN 0.098 8.327 8.190 0.065 0.000 0.464 867 P HA 0.284 4.859 4.420 0.258 0.000 0.344 867 P C -1.885 175.599 177.300 0.306 0.000 1.321 867 P CA -0.858 62.360 63.100 0.197 0.000 0.773 867 P CB 0.936 32.673 31.700 0.061 0.000 1.723 868 F N -4.931 115.012 119.950 -0.012 0.000 2.607 868 F HA 0.260 4.801 4.527 0.024 0.000 0.322 868 F C -1.380 174.421 175.800 0.001 0.000 1.176 868 F CA -1.704 56.299 58.000 0.006 0.000 0.977 868 F CB 1.516 40.518 39.000 0.002 0.000 1.242 868 F HN -0.266 7.980 8.300 -0.089 0.000 0.465 869 D N 2.281 122.620 120.400 -0.102 0.000 2.433 869 D HA 0.047 4.487 4.640 -0.334 0.000 0.211 869 D C 0.423 176.697 176.300 -0.043 0.000 1.114 869 D CA -0.189 53.710 54.000 -0.169 0.000 0.837 869 D CB 0.460 41.197 40.800 -0.105 0.000 0.984 869 D HN 0.540 8.925 8.370 0.025 0.000 0.505 870 R N 1.318 121.855 120.500 0.061 0.000 2.593 870 R HA 0.235 4.606 4.340 0.051 0.000 0.282 870 R C -0.973 175.405 176.300 0.129 0.000 1.300 870 R CA -1.395 54.757 56.100 0.086 0.000 1.221 870 R CB -0.965 29.398 30.300 0.105 0.000 1.157 870 R HN -0.610 7.726 8.270 0.111 0.000 0.555 871 V N 4.558 124.528 119.914 0.094 0.000 2.364 871 V HA -0.153 4.081 4.120 0.190 0.000 0.252 871 V C 0.043 176.203 176.094 0.111 0.000 1.075 871 V CA 0.705 63.079 62.300 0.125 0.000 1.033 871 V CB -1.323 30.546 31.823 0.077 0.000 1.116 871 V HN 0.036 8.255 8.190 0.048 0.000 0.488 872 L N 7.893 129.196 121.223 0.133 0.000 2.168 872 L HA -0.008 4.383 4.340 0.085 0.000 0.203 872 L C 0.463 177.394 176.870 0.101 0.000 1.078 872 L CA 1.450 56.353 54.840 0.106 0.000 0.780 872 L CB 0.906 43.034 42.059 0.115 0.000 0.939 872 L HN 0.025 8.356 8.230 0.168 0.000 0.451 873 L N -2.038 119.262 121.223 0.128 0.000 2.969 873 L HA 0.160 4.562 4.340 0.103 0.000 0.250 873 L C -2.466 174.506 176.870 0.170 0.000 0.953 873 L CA 1.395 56.306 54.840 0.119 0.000 1.066 873 L CB 1.652 43.763 42.059 0.086 0.000 1.497 873 L HN -0.753 7.572 8.230 0.160 0.000 0.512 874 N N 3.793 122.601 118.700 0.181 0.000 3.937 874 N HA 0.095 5.296 4.740 0.314 -0.272 0.161 874 N C -0.338 175.283 175.510 0.185 0.000 1.467 874 N CA 0.216 53.417 53.050 0.252 0.000 0.884 874 N CB 0.336 38.996 38.487 0.289 0.000 1.743 874 N HN -0.154 8.313 8.380 0.145 0.000 0.725 875 D N 3.699 124.200 120.400 0.168 0.000 2.103 875 D HA -0.075 4.607 4.640 0.071 0.000 0.199 875 D C 1.322 177.643 176.300 0.035 0.000 0.978 875 D CA 1.513 55.570 54.000 0.095 0.000 0.829 875 D CB -0.358 40.496 40.800 0.090 0.000 0.981 875 D HN 0.294 8.779 8.370 0.191 0.000 0.464 876 G N -1.423 107.404 108.800 0.044 0.000 2.448 876 G HA2 -0.129 3.650 3.960 -0.303 0.000 0.218 876 G HA3 -0.129 3.400 3.960 -0.719 0.000 0.218 876 G C 0.754 175.412 174.900 -0.403 0.000 1.135 876 G CA -0.083 44.809 45.100 -0.346 0.000 0.784 876 G HN 0.123 8.550 8.290 0.228 0.000 0.543 877 G N 0.606 109.368 108.800 -0.064 0.000 4.039 877 G HA2 -0.453 3.551 3.960 -0.037 0.000 0.220 877 G HA3 -0.453 3.392 3.960 -0.191 0.000 0.220 877 G C -0.399 174.418 174.900 -0.138 0.000 1.391 877 G CA 0.887 45.919 45.100 -0.113 0.000 0.920 877 G HN -0.154 8.399 8.290 0.166 -0.164 0.599 878 Y N -1.874 118.273 120.300 -0.254 0.000 2.723 878 Y HA -0.531 3.871 4.550 -0.246 0.000 0.485 878 Y C -0.898 174.696 175.900 -0.511 0.000 1.075 878 Y CA 3.426 61.314 58.100 -0.352 0.000 3.005 878 Y CB -1.324 36.877 38.460 -0.431 0.000 0.954 878 Y HN -0.023 7.807 8.280 -0.622 0.078 0.570 879 Y N -1.709 118.127 120.300 -0.774 0.000 2.402 879 Y HA 0.390 4.657 4.550 -0.701 -0.138 0.332 879 Y C -0.513 175.033 175.900 -0.590 0.000 0.960 879 Y CA -2.768 54.779 58.100 -0.923 0.000 1.228 879 Y CB 0.568 37.796 38.460 -2.053 0.000 1.120 879 Y HN -0.299 7.651 8.280 -0.457 0.056 0.491 880 D N 7.626 127.711 120.400 -0.526 0.000 2.363 880 D HA 0.110 4.406 4.640 -0.574 0.000 0.263 880 D C -0.580 175.423 176.300 -0.495 0.000 1.258 880 D CA -0.699 53.010 54.000 -0.486 0.000 0.907 880 D CB 0.591 41.248 40.800 -0.238 0.000 1.107 880 D HN -0.151 8.009 8.370 -0.349 0.000 0.495 881 P HA 0.079 4.232 4.420 -0.445 0.000 0.245 881 P C -0.670 176.486 177.300 -0.240 0.000 1.212 881 P CA 1.053 63.832 63.100 -0.534 0.000 0.774 881 P CB 0.146 31.399 31.700 -0.746 0.000 0.999 882 E N -3.167 116.944 120.200 -0.149 0.000 2.170 882 E HA -0.100 4.270 4.350 0.035 0.000 0.191 882 E C 0.693 177.276 176.600 -0.029 0.000 0.981 882 E CA 2.060 58.455 56.400 -0.007 0.000 0.830 882 E CB 0.270 30.005 29.700 0.058 0.000 0.775 882 E HN 0.055 8.213 8.360 -0.207 0.078 0.470 883 T N -8.296 106.221 114.554 -0.060 0.000 2.969 883 T HA 0.236 4.574 4.350 -0.020 0.000 0.250 883 T C 1.122 175.797 174.700 -0.042 0.000 1.021 883 T CA -0.574 61.502 62.100 -0.039 0.000 1.003 883 T CB 2.143 70.988 68.868 -0.038 0.000 1.040 883 T HN -0.831 7.349 8.240 -0.101 0.000 0.492 884 G N 1.887 110.637 108.800 -0.083 0.000 2.179 884 G HA2 -0.346 3.557 3.960 -0.113 0.000 0.260 884 G HA3 -0.346 3.601 3.960 -0.021 0.000 0.260 884 G C -0.595 174.315 174.900 0.017 0.000 0.977 884 G CA 0.402 45.470 45.100 -0.054 0.000 0.641 884 G HN 0.278 8.385 8.290 -0.137 0.101 0.533 885 V N 2.447 122.355 119.914 -0.010 0.000 2.359 885 V HA -0.177 3.981 4.120 0.065 0.000 0.248 885 V C -1.270 174.862 176.094 0.063 0.000 1.091 885 V CA 1.192 63.512 62.300 0.032 0.000 1.103 885 V CB -0.995 30.824 31.823 -0.007 0.000 1.176 885 V HN -0.776 7.310 8.190 -0.049 0.075 0.488 886 F N 10.316 130.260 119.950 -0.009 0.000 2.404 886 F HA 0.157 4.717 4.527 0.054 0.000 0.359 886 F C -1.284 174.511 175.800 -0.008 0.000 1.134 886 F CA -1.449 56.556 58.000 0.009 0.000 1.160 886 F CB 1.082 40.077 39.000 -0.008 0.000 1.186 886 F HN -0.071 8.393 8.300 0.273 0.000 0.526 887 T N 12.081 126.723 114.554 0.148 0.000 2.891 887 T HA 0.390 5.068 4.350 0.181 -0.219 0.315 887 T C -1.614 173.205 174.700 0.198 0.000 1.054 887 T CA -0.598 61.597 62.100 0.159 0.000 0.958 887 T CB 0.106 69.006 68.868 0.055 0.000 1.008 887 T HN -0.404 7.798 8.240 -0.063 0.000 0.521 888 A N 7.328 130.322 122.820 0.291 0.000 2.294 888 A HA 0.529 4.944 4.320 0.158 0.000 0.316 888 A C -1.413 176.226 177.584 0.091 0.000 1.359 888 A CA -3.601 48.562 52.037 0.210 0.000 0.956 888 A CB 0.540 19.678 19.000 0.230 0.000 1.155 888 A HN -0.131 8.318 8.150 0.297 -0.121 0.544 889 P HA 0.020 4.472 4.420 0.053 0.000 0.245 889 P C -0.430 176.873 177.300 0.005 0.000 1.203 889 P CA 1.435 64.564 63.100 0.049 0.000 0.792 889 P CB -0.267 31.489 31.700 0.094 0.000 0.997 890 L N -3.878 117.318 121.223 -0.045 0.000 2.054 890 L HA -0.285 4.010 4.340 -0.074 0.000 0.220 890 L C 0.196 177.060 176.870 -0.009 0.000 1.081 890 L CA 1.003 55.812 54.840 -0.051 0.000 0.780 890 L CB -1.308 40.709 42.059 -0.068 0.000 0.893 890 L HN -0.569 7.572 8.230 -0.076 0.043 0.438 891 A N -2.337 120.492 122.820 0.014 0.000 1.597 891 A HA -0.343 3.997 4.320 0.034 0.000 0.206 891 A C -0.635 176.969 177.584 0.034 0.000 1.281 891 A CA 0.419 52.471 52.037 0.026 0.000 0.662 891 A CB -0.551 18.459 19.000 0.015 0.000 1.153 891 A HN 0.122 8.278 8.150 0.018 0.004 0.200 892 G N 1.548 110.388 108.800 0.068 0.000 2.441 892 G HA2 -0.062 4.235 3.960 0.122 0.000 0.222 892 G HA3 -0.062 4.102 3.960 0.090 -0.150 0.222 892 G C -2.325 172.666 174.900 0.151 0.000 1.254 892 G CA -0.085 45.081 45.100 0.111 0.000 0.959 892 G HN -0.191 8.142 8.290 0.072 0.000 0.474 893 R N 2.921 123.549 120.500 0.213 0.000 2.338 893 R HA 0.436 4.853 4.340 0.127 0.000 0.317 893 R C -2.107 174.326 176.300 0.221 0.000 0.968 893 R CA -1.092 55.114 56.100 0.176 0.000 0.849 893 R CB 2.124 32.517 30.300 0.156 0.000 1.128 893 R HN -0.073 8.364 8.270 0.280 0.000 0.448 894 Y N 4.109 124.438 120.300 0.050 0.000 2.576 894 Y HA 0.066 4.642 4.550 0.044 0.000 0.346 894 Y C -2.658 173.257 175.900 0.025 0.000 1.018 894 Y CA -1.806 56.322 58.100 0.047 0.000 1.050 894 Y CB 3.211 41.720 38.460 0.082 0.000 1.280 894 Y HN 0.201 8.594 8.280 0.187 0.000 0.474 895 L N 3.840 124.649 121.223 -0.691 0.000 2.257 895 L HA 0.295 4.341 4.340 -0.489 0.000 0.290 895 L C -2.183 174.052 176.870 -1.058 0.000 1.044 895 L CA -1.038 53.401 54.840 -0.668 0.000 0.810 895 L CB 1.996 43.887 42.059 -0.281 0.000 1.193 895 L HN -0.091 8.006 8.230 -0.222 0.000 0.425 896 L N 5.937 126.682 121.223 -0.798 0.000 2.346 896 L HA 0.372 4.529 4.340 -0.306 0.000 0.274 896 L C -0.968 175.747 176.870 -0.258 0.000 1.007 896 L CA -0.775 53.792 54.840 -0.455 0.000 0.818 896 L CB 1.957 43.835 42.059 -0.303 0.000 1.284 896 L HN 0.217 8.096 8.230 -0.584 0.000 0.424 897 S N 4.299 119.858 115.700 -0.235 0.000 2.720 897 S HA 0.279 4.631 4.470 -0.197 0.000 0.278 897 S C -1.930 172.464 174.600 -0.342 0.000 1.172 897 S CA -0.487 57.577 58.200 -0.228 0.000 1.019 897 S CB 2.596 65.701 63.200 -0.158 0.000 1.049 897 S HN -0.138 8.043 8.310 -0.214 0.000 0.483 898 A N 4.826 127.450 122.820 -0.326 0.000 2.325 898 A HA 0.427 4.412 4.320 -0.559 0.000 0.333 898 A C -1.109 176.376 177.584 -0.166 0.000 1.155 898 A CA -1.437 50.381 52.037 -0.365 0.000 0.814 898 A CB 2.176 20.990 19.000 -0.310 0.000 1.206 898 A HN 0.205 8.210 8.150 -0.242 0.000 0.482 899 V N 1.471 121.327 119.914 -0.097 0.000 2.406 899 V HA 0.026 4.121 4.120 -0.041 0.000 0.272 899 V C -0.651 175.441 176.094 -0.004 0.000 1.043 899 V CA -0.189 62.092 62.300 -0.031 0.000 0.915 899 V CB 0.691 32.518 31.823 0.007 0.000 0.988 899 V HN -0.019 8.113 8.190 -0.097 0.000 0.466 900 L N 8.994 130.213 121.223 -0.007 0.000 2.261 900 L HA 0.149 4.496 4.340 0.010 0.000 0.289 900 L C 0.109 176.997 176.870 0.029 0.000 1.059 900 L CA -0.828 54.016 54.840 0.007 0.000 0.816 900 L CB -1.263 40.791 42.059 -0.008 0.000 1.191 900 L HN 0.327 8.546 8.230 -0.018 0.000 0.431 901 T N 6.223 120.807 114.554 0.050 0.000 2.930 901 T HA 0.010 4.401 4.350 0.067 0.000 0.306 901 T C 0.996 175.748 174.700 0.088 0.000 1.045 901 T CA 0.776 62.922 62.100 0.077 0.000 1.134 901 T CB 1.549 70.480 68.868 0.105 0.000 0.961 901 T HN 0.192 8.461 8.240 0.049 0.000 0.545 902 G N 1.877 110.728 108.800 0.086 0.000 2.505 902 G HA2 -0.202 3.796 3.960 0.063 0.000 0.214 902 G HA3 -0.202 3.792 3.960 0.057 0.000 0.214 902 G C -0.754 174.240 174.900 0.156 0.000 1.237 902 G CA 0.206 45.355 45.100 0.082 0.000 0.802 902 G HN 0.162 8.495 8.290 0.073 0.000 0.549 903 H N -1.112 117.976 119.070 0.030 0.000 2.604 903 H HA -0.275 4.310 4.556 0.049 0.000 0.324 903 H C 0.206 175.566 175.328 0.054 0.000 1.068 903 H CA -0.141 55.935 56.048 0.047 0.000 1.091 903 H CB -0.516 29.276 29.762 0.050 0.000 1.611 903 H HN 0.111 8.450 8.280 0.099 0.000 0.387 904 R N -2.458 118.096 120.500 0.091 0.000 2.328 904 R HA -0.244 4.144 4.340 0.079 0.000 0.207 904 R C 0.189 176.552 176.300 0.104 0.000 1.056 904 R CA 1.090 57.239 56.100 0.080 0.000 1.016 904 R CB -0.700 29.619 30.300 0.032 0.000 0.872 904 R HN 0.019 8.303 8.270 0.023 0.000 0.471 905 H N 0.159 119.247 119.070 0.030 0.000 2.566 905 H HA -0.220 4.309 4.556 -0.044 0.000 0.285 905 H C -0.676 174.687 175.328 0.058 0.000 1.041 905 H CA 0.876 56.932 56.048 0.013 0.000 1.207 905 H CB -0.449 29.303 29.762 -0.016 0.000 1.353 905 H HN 0.026 8.345 8.280 0.176 0.067 0.604 906 E N -5.527 114.678 120.200 0.010 0.000 6.955 906 E HA -0.167 4.174 4.350 -0.027 -0.007 0.514 906 E C -1.688 174.911 176.600 -0.002 0.000 1.429 906 E CA 0.607 56.975 56.400 -0.052 0.000 2.828 906 E CB -0.700 28.896 29.700 -0.172 0.000 1.090 906 E HN -0.651 7.667 8.360 0.101 0.102 0.315 907 K N -2.559 117.825 120.400 -0.027 0.000 8.238 907 K HA -0.266 4.044 4.320 -0.017 0.000 0.897 907 K C -2.445 174.143 176.600 -0.021 0.000 2.567 907 K CA 0.358 56.635 56.287 -0.017 0.000 1.539 907 K CB 0.370 32.862 32.500 -0.013 0.000 2.089 907 K HN 0.068 8.291 8.250 -0.045 0.000 0.344 908 V N 0.802 120.703 119.914 -0.022 0.000 2.407 908 V HA 0.120 4.228 4.120 -0.020 0.000 0.291 908 V C -1.595 174.484 176.094 -0.025 0.000 1.018 908 V CA -0.970 61.318 62.300 -0.021 0.000 0.842 908 V CB 1.324 33.137 31.823 -0.017 0.000 0.996 908 V HN 0.217 8.395 8.190 -0.019 0.000 0.426 909 E N 8.939 129.122 120.200 -0.029 0.000 2.175 909 E HA 0.250 4.584 4.350 -0.026 0.000 0.278 909 E C -2.294 174.291 176.600 -0.025 0.000 0.969 909 E CA -1.558 54.826 56.400 -0.028 0.000 0.796 909 E CB 3.121 32.800 29.700 -0.034 0.000 1.104 909 E HN 0.516 8.859 8.360 -0.027 0.000 0.395 910 A N 6.113 128.920 122.820 -0.022 0.000 2.480 910 A HA 0.408 4.703 4.320 -0.042 0.000 0.289 910 A C -2.095 175.477 177.584 -0.020 0.000 1.044 910 A CA -0.576 51.443 52.037 -0.030 0.000 0.761 910 A CB 3.181 22.163 19.000 -0.029 0.000 1.289 910 A HN -0.031 8.110 8.150 -0.016 0.000 0.401 911 V N 4.497 124.396 119.914 -0.025 0.000 2.555 911 V HA 0.175 4.303 4.120 0.014 0.000 0.286 911 V C -0.459 175.630 176.094 -0.008 0.000 1.044 911 V CA 0.552 62.851 62.300 -0.003 0.000 1.026 911 V CB 0.305 32.133 31.823 0.007 0.000 0.981 911 V HN -0.193 7.970 8.190 -0.044 0.000 0.480 912 L N 6.023 127.252 121.223 0.010 0.000 2.473 912 L HA 0.024 4.543 4.340 0.009 -0.174 0.268 912 L C 0.110 176.994 176.870 0.023 0.000 1.215 912 L CA 0.597 55.446 54.840 0.014 0.000 0.823 912 L CB 0.399 42.471 42.059 0.021 0.000 1.099 912 L HN -0.080 8.225 8.230 0.018 -0.065 0.483 913 S N -0.934 114.786 115.700 0.034 0.000 2.532 913 S HA 0.317 4.820 4.470 0.055 0.000 0.299 913 S C -1.279 173.353 174.600 0.054 0.000 1.105 913 S CA -1.603 56.631 58.200 0.057 0.000 1.018 913 S CB 2.387 65.645 63.200 0.095 0.000 1.021 913 S HN -0.220 8.109 8.310 0.032 0.000 0.483 914 R N 5.403 125.933 120.500 0.050 0.000 2.756 914 R HA -0.120 4.242 4.340 0.037 0.000 0.264 914 R C 0.476 176.800 176.300 0.039 0.000 1.026 914 R CA 1.290 57.415 56.100 0.041 0.000 1.121 914 R CB -0.413 29.911 30.300 0.040 0.000 0.999 914 R HN 0.633 8.934 8.270 0.051 0.000 0.449 915 S N 0.899 116.618 115.700 0.031 0.000 1.831 915 S HA -0.223 4.260 4.470 0.022 0.000 0.238 915 S C -0.484 174.133 174.600 0.027 0.000 0.971 915 S CA 1.646 59.862 58.200 0.026 0.000 1.450 915 S CB -0.652 62.563 63.200 0.025 0.000 1.824 915 S HN 0.634 8.961 8.310 0.029 0.000 0.543 916 N N -1.538 117.182 118.700 0.034 0.000 2.266 916 N HA 0.130 4.885 4.740 0.026 0.000 0.217 916 N C -1.197 174.330 175.510 0.029 0.000 1.211 916 N CA -0.038 53.032 53.050 0.032 0.000 0.881 916 N CB 1.039 39.552 38.487 0.043 0.000 1.153 916 N HN -0.480 7.821 8.380 0.040 0.103 0.489 917 Q N -1.762 118.057 119.800 0.031 0.000 1.215 917 Q HA -0.301 4.054 4.340 0.025 0.000 0.087 917 Q C -0.595 175.419 176.000 0.023 0.000 1.197 917 Q CA 0.655 56.472 55.803 0.024 0.000 0.193 917 Q CB -0.149 28.601 28.738 0.019 0.000 5.285 917 Q HN -0.018 8.273 8.270 0.036 0.000 0.294 918 G N -1.457 107.352 108.800 0.015 0.000 2.622 918 G HA2 -0.392 3.569 3.960 0.002 0.000 0.307 918 G HA3 -0.392 3.574 3.960 0.010 0.000 0.307 918 G C -1.101 173.804 174.900 0.009 0.000 1.226 918 G CA 0.182 45.287 45.100 0.008 0.000 0.997 918 G HN 0.233 8.531 8.290 0.013 0.000 0.551 919 V N 0.010 119.933 119.914 0.015 0.000 4.697 919 V HA -0.460 3.824 4.120 0.038 -0.141 0.409 919 V C -0.753 175.310 176.094 -0.053 0.000 0.683 919 V CA 0.952 63.266 62.300 0.023 0.000 1.630 919 V CB -1.178 30.692 31.823 0.079 0.000 1.964 919 V HN 0.171 8.372 8.190 0.017 0.000 0.478 920 A N 5.764 128.525 122.820 -0.097 0.000 2.650 920 A HA 0.262 4.500 4.320 -0.137 0.000 0.320 920 A C -0.161 177.212 177.584 -0.352 0.000 1.466 920 A CA -1.055 50.883 52.037 -0.164 0.000 1.099 920 A CB -0.113 18.823 19.000 -0.107 0.000 1.136 920 A HN 0.134 8.246 8.150 -0.064 0.000 0.532 921 R N 2.997 123.174 120.500 -0.537 0.000 2.080 921 R HA -0.089 3.663 4.340 -1.369 -0.234 0.222 921 R C -0.010 176.001 176.300 -0.481 0.000 1.107 921 R CA 1.874 57.375 56.100 -0.998 0.000 0.980 921 R CB 0.431 29.960 30.300 -1.284 0.000 0.879 921 R HN -0.438 7.606 8.270 -0.378 0.000 0.439 922 V N 0.578 120.321 119.914 -0.284 0.000 2.154 922 V HA 0.077 4.098 4.120 -0.166 0.000 0.265 922 V C -1.966 174.056 176.094 -0.120 0.000 1.293 922 V CA -1.178 61.026 62.300 -0.161 0.000 1.205 922 V CB -0.802 30.970 31.823 -0.086 0.000 1.306 922 V HN -0.350 7.686 8.190 -0.256 0.000 0.479 923 D N 4.635 124.956 120.400 -0.132 0.000 2.256 923 D HA 0.083 4.674 4.640 -0.081 0.000 0.250 923 D C -0.721 175.544 176.300 -0.059 0.000 1.093 923 D CA 0.240 54.186 54.000 -0.091 0.000 0.882 923 D CB 1.556 42.297 40.800 -0.099 0.000 1.185 923 D HN -0.519 7.710 8.370 -0.165 0.042 0.437 924 S N 6.593 122.268 115.700 -0.041 0.000 2.673 924 S HA 0.276 4.732 4.470 -0.023 0.000 0.256 924 S C -1.300 173.288 174.600 -0.020 0.000 1.141 924 S CA -0.314 57.871 58.200 -0.025 0.000 1.109 924 S CB 1.452 64.641 63.200 -0.018 0.000 1.101 924 S HN 0.306 8.591 8.310 -0.042 0.000 0.471 925 G N 5.443 114.233 108.800 -0.016 0.000 3.005 925 G HA2 0.312 4.263 3.960 -0.016 0.000 0.342 925 G HA3 0.312 4.263 3.960 -0.015 0.000 0.342 925 G C -0.514 174.383 174.900 -0.004 0.000 1.101 925 G CA -0.894 44.198 45.100 -0.013 0.000 1.225 925 G HN 0.262 8.542 8.290 -0.016 0.000 0.462 947 L N 3.600 124.842 121.223 0.032 0.000 2.313 947 L HA 0.285 4.657 4.340 0.054 0.000 0.283 947 L C -0.770 176.129 176.870 0.048 0.000 1.013 947 L CA -0.196 54.669 54.840 0.042 0.000 0.816 947 L CB 0.672 42.748 42.059 0.028 0.000 1.236 947 L HN -0.360 7.885 8.230 0.025 0.000 0.419 948 G N 2.653 111.499 108.800 0.076 0.000 2.684 948 G HA2 0.272 4.262 3.960 0.050 0.000 0.290 948 G HA3 0.272 4.291 3.960 0.098 0.000 0.290 948 G C -2.929 172.030 174.900 0.099 0.000 1.425 948 G CA -0.083 45.066 45.100 0.082 0.000 0.822 948 G HN 0.123 8.473 8.290 0.099 0.000 0.482 949 V N -2.900 117.052 119.914 0.063 0.000 2.495 949 V HA 0.502 4.618 4.120 -0.162 -0.093 0.298 949 V C -1.593 174.517 176.094 0.027 0.000 1.031 949 V CA -2.245 60.026 62.300 -0.048 0.000 0.871 949 V CB 1.232 33.007 31.823 -0.080 0.000 0.988 949 V HN -0.009 8.216 8.190 0.058 0.000 0.432 950 F N 4.080 124.014 119.950 -0.026 0.000 2.588 950 F HA 0.474 4.982 4.527 -0.032 0.000 0.314 950 F C -1.127 174.646 175.800 -0.044 0.000 1.069 950 F CA -1.703 56.276 58.000 -0.034 0.000 0.931 950 F CB 2.693 41.672 39.000 -0.034 0.000 1.260 950 F HN -0.248 7.488 8.300 -0.940 0.000 0.465 951 S N -0.312 115.446 115.700 0.097 0.000 2.891 951 S HA 0.108 4.513 4.470 -0.108 0.000 0.247 951 S C 0.768 175.403 174.600 0.058 0.000 1.063 951 S CA 0.844 59.041 58.200 -0.004 0.000 0.857 951 S CB 0.868 64.044 63.200 -0.039 0.000 0.800 951 S HN 0.167 8.565 8.310 0.147 0.000 0.540 952 L N 1.978 123.235 121.223 0.057 0.000 1.937 952 L HA -0.118 4.204 4.340 -0.030 0.000 0.213 952 L C 0.576 177.453 176.870 0.013 0.000 1.077 952 L CA 1.964 56.808 54.840 0.008 0.000 0.758 952 L CB -0.394 41.663 42.059 -0.004 0.000 0.888 952 L HN -0.327 7.939 8.230 0.059 0.000 0.433 953 I N -6.055 114.528 120.570 0.022 0.000 2.119 953 I HA -0.237 3.893 4.170 -0.068 0.000 0.161 953 I C -0.883 175.215 176.117 -0.032 0.000 1.445 953 I CA 1.702 62.974 61.300 -0.046 0.000 0.546 953 I CB 0.009 37.944 38.000 -0.108 0.000 1.923 953 I HN -0.585 7.643 8.210 0.029 0.000 1.167 954 L N -7.600 113.527 121.223 -0.160 0.000 3.996 954 L HA 0.172 4.503 4.340 -0.016 0.000 0.218 954 L C -2.791 173.970 176.870 -0.181 0.000 1.038 954 L CA -2.256 52.523 54.840 -0.101 0.000 1.412 954 L CB -1.736 40.341 42.059 0.029 0.000 1.786 954 L HN -0.080 8.003 8.230 -0.244 0.000 0.734 955 P HA 0.190 4.514 4.420 -0.160 0.000 0.271 955 P C -1.730 175.505 177.300 -0.107 0.000 1.380 955 P CA 0.035 62.992 63.100 -0.238 0.000 0.992 955 P CB 0.016 31.515 31.700 -0.334 0.000 1.230 956 L N 2.576 123.775 121.223 -0.039 0.000 2.381 956 L HA 0.331 4.669 4.340 -0.004 0.000 0.268 956 L C -0.788 176.085 176.870 0.003 0.000 0.997 956 L CA -1.238 53.598 54.840 -0.007 0.000 0.818 956 L CB 2.647 44.705 42.059 -0.001 0.000 1.310 956 L HN -0.399 7.814 8.230 -0.028 0.000 0.416 957 Q N 0.568 120.374 119.800 0.010 0.000 2.299 957 Q HA 0.016 4.364 4.340 0.012 0.000 0.246 957 Q C -0.050 175.966 176.000 0.026 0.000 0.935 957 Q CA -0.782 55.031 55.803 0.016 0.000 0.887 957 Q CB 1.390 30.138 28.738 0.017 0.000 1.223 957 Q HN 0.024 8.301 8.270 0.011 0.000 0.439 958 A N 2.361 125.197 122.820 0.027 0.000 2.522 958 A HA -0.253 4.218 4.320 0.037 -0.128 0.256 958 A C 0.900 178.508 177.584 0.040 0.000 1.086 958 A CA 0.841 52.898 52.037 0.034 0.000 0.763 958 A CB -0.615 18.402 19.000 0.028 0.000 1.024 958 A HN 0.314 8.478 8.150 0.023 0.000 0.502 959 G N 5.016 113.849 108.800 0.055 0.000 2.217 959 G HA2 -0.430 3.572 3.960 0.071 0.000 0.246 959 G HA3 -0.430 3.558 3.960 0.047 0.000 0.246 959 G C -0.650 174.290 174.900 0.066 0.000 0.990 959 G CA -0.446 44.690 45.100 0.060 0.000 0.627 959 G HN 0.608 8.829 8.290 0.063 0.107 0.522 960 D N 0.221 120.657 120.400 0.061 0.000 2.341 960 D HA -0.202 4.466 4.640 0.047 0.000 0.233 960 D C -1.035 175.316 176.300 0.085 0.000 1.270 960 D CA 0.990 55.024 54.000 0.057 0.000 0.883 960 D CB 0.666 41.489 40.800 0.038 0.000 1.207 960 D HN -0.277 7.921 8.370 0.052 0.204 0.471 961 T N -0.254 114.345 114.554 0.075 0.000 2.928 961 T HA 0.687 5.429 4.350 0.158 -0.298 0.296 961 T C -0.595 174.156 174.700 0.084 0.000 1.000 961 T CA -1.165 60.996 62.100 0.102 0.000 0.989 961 T CB 2.667 71.580 68.868 0.075 0.000 1.005 961 T HN -0.020 8.253 8.240 0.056 0.000 0.442 962 V N 2.719 122.698 119.914 0.109 0.000 2.532 962 V HA 0.297 4.450 4.120 0.054 0.000 0.295 962 V C -2.161 173.985 176.094 0.087 0.000 1.041 962 V CA -2.900 59.444 62.300 0.074 0.000 0.926 962 V CB 1.380 33.221 31.823 0.029 0.000 0.992 962 V HN -0.013 8.290 8.190 0.188 0.000 0.457 963 C N 4.194 123.532 119.300 0.063 0.000 2.888 963 C HA 0.244 4.739 4.460 0.057 0.000 0.308 963 C C -1.953 173.065 174.990 0.047 0.000 1.213 963 C CA -1.805 57.245 59.018 0.053 0.000 1.461 963 C CB 3.329 31.093 27.740 0.040 0.000 1.934 963 C HN -0.250 8.012 8.230 0.054 0.000 0.474 964 V N 4.563 124.505 119.914 0.046 0.000 2.472 964 V HA 0.043 4.251 4.120 0.037 -0.065 0.290 964 V C -1.576 174.533 176.094 0.025 0.000 1.037 964 V CA -0.689 61.635 62.300 0.040 0.000 0.908 964 V CB 1.561 33.417 31.823 0.056 0.000 0.985 964 V HN 0.127 8.344 8.190 0.045 0.000 0.454 965 D N 5.970 126.380 120.400 0.016 0.000 2.232 965 D HA 0.069 4.716 4.640 0.012 0.000 0.242 965 D C -1.679 174.624 176.300 0.006 0.000 1.093 965 D CA -0.622 53.384 54.000 0.010 0.000 0.845 965 D CB 2.239 43.043 40.800 0.006 0.000 1.124 965 D HN -0.160 8.218 8.370 0.014 0.000 0.467 966 L N 6.263 127.488 121.223 0.005 0.000 2.678 966 L HA 0.313 4.648 4.340 -0.009 0.000 0.250 966 L C -1.837 175.032 176.870 -0.002 0.000 1.455 966 L CA -0.077 54.762 54.840 -0.002 0.000 0.823 966 L CB 0.610 42.670 42.059 0.002 0.000 1.107 966 L HN 0.383 8.617 8.230 0.008 0.000 0.514 967 V N 1.475 121.388 119.914 -0.002 0.000 2.707 967 V HA 0.281 4.404 4.120 0.004 0.000 0.271 967 V C -1.567 174.528 176.094 0.001 0.000 1.013 967 V CA 0.485 62.787 62.300 0.002 0.000 0.908 967 V CB 1.751 33.577 31.823 0.006 0.000 1.051 967 V HN -0.346 7.974 8.190 -0.003 -0.132 0.476 968 M N 5.288 124.888 119.600 -0.000 0.000 3.568 968 M HA 0.329 4.809 4.480 -0.000 0.000 0.386 968 M C -1.243 175.058 176.300 0.002 0.000 1.765 968 M CA -0.672 54.627 55.300 -0.002 0.000 0.568 968 M CB 0.700 33.295 32.600 -0.008 0.000 1.428 968 M HN 0.250 8.540 8.290 0.000 0.000 0.493 969 G N -0.249 108.556 108.800 0.008 0.000 2.677 969 G HA2 -0.127 3.840 3.960 0.011 0.000 0.321 969 G HA3 -0.127 3.840 3.960 0.012 0.000 0.321 969 G C -0.702 174.212 174.900 0.024 0.000 1.449 969 G CA -0.354 44.754 45.100 0.013 0.000 1.064 969 G HN -0.374 7.921 8.290 0.008 0.000 0.627 970 Q N 0.768 120.583 119.800 0.025 0.000 2.036 970 Q HA -0.047 4.310 4.340 0.029 0.000 0.195 970 Q C 1.424 177.451 176.000 0.045 0.000 0.971 970 Q CA 0.703 56.524 55.803 0.030 0.000 0.826 970 Q CB 0.664 29.416 28.738 0.022 0.000 0.896 970 Q HN -0.032 8.251 8.270 0.020 0.000 0.449 971 L N 1.104 122.354 121.223 0.045 0.000 2.774 971 L HA -0.204 4.171 4.340 0.059 0.000 0.284 971 L C -1.188 175.746 176.870 0.107 0.000 1.149 971 L CA 0.236 55.115 54.840 0.064 0.000 1.069 971 L CB -1.237 40.853 42.059 0.052 0.000 1.407 971 L HN -0.386 7.865 8.230 0.035 0.000 0.460 972 A N 5.285 128.192 122.820 0.145 0.000 3.502 972 A HA 0.228 4.724 4.320 0.293 0.000 0.264 972 A C -1.389 176.422 177.584 0.379 0.000 1.099 972 A CA -0.649 51.545 52.037 0.261 0.000 0.690 972 A CB 1.286 20.394 19.000 0.180 0.000 1.449 972 A HN -0.196 8.019 8.150 0.109 0.000 0.700 973 H N -1.352 117.815 119.070 0.161 0.000 2.737 973 H HA 0.272 4.868 4.556 0.067 0.000 0.358 973 H C -0.884 174.486 175.328 0.069 0.000 1.187 973 H CA -0.712 55.389 56.048 0.089 0.000 1.221 973 H CB 2.479 32.251 29.762 0.017 0.000 1.799 973 H HN 0.114 8.661 8.280 0.445 0.000 0.568 974 S N 0.503 116.253 115.700 0.084 0.000 2.462 974 S HA 0.261 4.776 4.470 0.076 0.000 0.294 974 S C -1.036 173.618 174.600 0.089 0.000 1.144 974 S CA -0.529 57.711 58.200 0.066 0.000 1.088 974 S CB 0.218 63.424 63.200 0.010 0.000 1.009 974 S HN 0.159 8.463 8.310 -0.010 0.000 0.484 975 E N 4.479 124.742 120.200 0.105 0.000 2.407 975 E HA 0.106 4.506 4.350 0.082 0.000 0.279 975 E C -2.262 174.397 176.600 0.099 0.000 1.012 975 E CA 0.053 56.522 56.400 0.116 0.000 0.800 975 E CB 1.468 31.297 29.700 0.216 0.000 1.276 975 E HN 0.235 8.653 8.360 0.097 0.000 0.452 976 E N 1.690 121.942 120.200 0.087 0.000 2.731 976 E HA 0.342 4.735 4.350 0.072 0.000 0.248 976 E C -2.438 174.210 176.600 0.080 0.000 1.084 976 E CA -1.752 54.692 56.400 0.073 0.000 0.776 976 E CB 0.533 30.265 29.700 0.053 0.000 1.404 976 E HN 0.190 8.598 8.360 0.080 0.000 0.395 977 P HA -0.021 4.455 4.420 0.093 0.000 0.293 977 P C -1.417 175.934 177.300 0.085 0.000 1.298 977 P CA -0.200 62.961 63.100 0.102 0.000 0.757 977 P CB 1.135 32.919 31.700 0.139 0.000 1.262 978 L N -1.613 119.662 121.223 0.086 0.000 2.333 978 L HA 0.424 4.817 4.340 0.089 0.000 0.263 978 L C -0.772 176.157 176.870 0.098 0.000 1.014 978 L CA -0.577 54.315 54.840 0.087 0.000 0.820 978 L CB 2.605 44.710 42.059 0.076 0.000 1.352 978 L HN 0.046 8.328 8.230 0.087 0.000 0.421 979 T N -1.871 112.752 114.554 0.116 0.000 2.956 979 T HA 0.176 4.592 4.350 0.110 0.000 0.312 979 T C -1.379 173.420 174.700 0.165 0.000 1.151 979 T CA -0.910 61.270 62.100 0.133 0.000 1.024 979 T CB 2.708 71.668 68.868 0.153 0.000 1.140 979 T HN -0.101 8.212 8.240 0.122 0.000 0.473 980 I N 1.817 122.478 120.570 0.150 0.000 2.354 980 I HA 0.148 4.440 4.170 0.203 0.000 0.292 980 I C -2.126 174.118 176.117 0.213 0.000 0.989 980 I CA -1.608 59.797 61.300 0.174 0.000 1.188 980 I CB 0.904 38.971 38.000 0.112 0.000 1.342 980 I HN 0.307 8.585 8.210 0.114 0.000 0.457 981 F N 9.379 129.421 119.950 0.154 0.000 2.359 981 F HA 0.322 4.948 4.527 0.164 0.000 0.369 981 F C -1.827 174.130 175.800 0.262 0.000 1.084 981 F CA -1.217 56.906 58.000 0.206 0.000 1.096 981 F CB 1.542 40.705 39.000 0.272 0.000 1.335 981 F HN -0.174 8.364 8.300 0.397 0.000 0.457 982 S N 5.307 121.098 115.700 0.152 0.000 2.638 982 S HA 0.378 5.063 4.470 0.358 0.000 0.298 982 S C -1.653 173.044 174.600 0.162 0.000 1.111 982 S CA -1.089 57.238 58.200 0.213 0.000 1.027 982 S CB 2.736 65.991 63.200 0.091 0.000 1.064 982 S HN -0.325 7.944 8.310 -0.068 0.000 0.525 983 G N -2.361 106.548 108.800 0.182 0.000 2.269 983 G HA2 0.182 4.283 3.960 0.075 0.000 0.297 983 G HA3 0.182 4.546 3.960 0.673 0.000 0.297 983 G C -3.168 171.570 174.900 -0.269 0.000 1.340 983 G CA 0.748 45.968 45.100 0.200 0.000 1.240 983 G HN -0.283 8.082 8.290 0.125 0.000 0.596 984 A N 3.748 126.500 122.820 -0.115 0.000 2.325 984 A HA 0.453 4.477 4.320 -0.494 0.000 0.333 984 A C -2.278 175.317 177.584 0.019 0.000 1.155 984 A CA -2.117 49.789 52.037 -0.218 0.000 0.814 984 A CB 3.394 22.324 19.000 -0.117 0.000 1.206 984 A HN -0.172 7.935 8.150 -0.072 0.000 0.482 985 L N 0.818 122.012 121.223 -0.048 0.000 2.416 985 L HA -0.013 4.536 4.340 0.348 0.000 0.272 985 L C -0.931 175.999 176.870 0.100 0.000 1.161 985 L CA 1.324 56.236 54.840 0.120 0.000 0.845 985 L CB 0.807 42.869 42.059 0.006 0.000 1.119 985 L HN 0.174 8.289 8.230 -0.193 0.000 0.464 986 L N 8.812 130.124 121.223 0.149 0.000 2.488 986 L HA 0.336 4.722 4.340 0.078 0.000 0.186 986 L C -1.164 175.818 176.870 0.186 0.000 1.124 986 L CA 0.920 55.831 54.840 0.119 0.000 0.838 986 L CB 2.164 44.279 42.059 0.094 0.000 1.107 986 L HN 0.453 8.818 8.230 0.225 0.000 0.494 987 Y N -3.041 117.286 120.300 0.045 0.000 2.534 987 Y HA 0.238 4.804 4.550 0.026 0.000 0.345 987 Y C -1.969 173.956 175.900 0.043 0.000 1.031 987 Y CA -1.337 56.783 58.100 0.033 0.000 1.022 987 Y CB 3.812 42.286 38.460 0.022 0.000 1.292 987 Y HN 0.007 8.436 8.280 0.249 0.000 0.459 988 G N 3.004 111.448 108.800 -0.594 0.000 2.489 988 G HA2 0.185 4.087 3.960 -0.095 0.000 0.327 988 G HA3 0.185 3.990 3.960 -0.257 0.000 0.327 988 G C -1.878 172.801 174.900 -0.369 0.000 1.189 988 G CA -1.283 43.632 45.100 -0.308 0.000 0.962 988 G HN 0.133 7.789 8.290 -1.057 0.000 0.486 989 D N 0.364 120.706 120.400 -0.097 0.000 2.338 989 D HA 0.166 4.870 4.640 0.107 0.000 0.255 989 D C -0.865 175.408 176.300 -0.045 0.000 1.237 989 D CA -1.681 52.320 54.000 0.001 0.000 0.883 989 D CB 0.612 41.437 40.800 0.042 0.000 1.087 989 D HN 0.078 8.321 8.370 -0.052 0.096 0.485 990 P HA 0.347 4.733 4.420 -0.058 0.000 0.219 990 P C -0.537 176.770 177.300 0.011 0.000 1.847 990 P CA -0.722 62.361 63.100 -0.029 0.000 1.059 990 P CB -1.061 30.627 31.700 -0.021 0.000 1.900 991 E N 0.413 120.615 120.200 0.003 0.000 4.153 991 E HA -0.572 3.775 4.350 -0.004 0.000 0.193 991 E C -0.445 176.169 176.600 0.025 0.000 1.249 991 E CA 2.038 58.437 56.400 -0.001 0.000 2.292 991 E CB -1.651 28.033 29.700 -0.027 0.000 1.844 991 E HN -0.250 8.064 8.360 -0.004 0.044 0.356 992 L N -2.375 118.875 121.223 0.044 0.000 4.137 992 L HA -0.407 4.050 4.340 0.196 0.000 0.421 992 L C -1.195 175.770 176.870 0.158 0.000 1.162 992 L CA 0.589 55.509 54.840 0.133 0.000 0.978 992 L CB -0.903 41.240 42.059 0.139 0.000 1.957 992 L HN 0.080 8.290 8.230 0.030 0.038 0.978 993 E N -1.510 118.688 120.200 -0.004 0.000 2.250 993 E HA 0.028 4.463 4.350 0.141 0.000 0.269 993 E C -0.747 175.724 176.600 -0.215 0.000 1.018 993 E CA -0.135 56.276 56.400 0.018 0.000 0.873 993 E CB 1.187 30.872 29.700 -0.025 0.000 1.134 993 E HN -0.426 7.840 8.360 -0.076 0.048 0.403 994 H N -0.005 119.071 119.070 0.011 0.000 3.021 994 H HA 0.203 4.765 4.556 0.009 0.000 0.293 994 H C -0.114 175.219 175.328 0.007 0.000 1.244 994 H CA -0.344 55.710 56.048 0.009 0.000 1.596 994 H CB 0.272 30.040 29.762 0.008 0.000 1.720 994 H HN 0.288 8.669 8.280 0.169 0.000 0.537 995 A N 0.000 122.851 122.820 0.051 0.000 2.254 995 A HA 0.000 nan 4.320 nan 0.000 0.244 995 A CA 0.000 52.061 52.037 0.040 0.000 0.836 995 A CB 0.000 19.023 19.000 0.038 0.000 0.831 995 A HN 0.000 8.147 8.150 -0.004 0.000 0.486