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 1k05_1_C DATA FIRST_RESID 907 DATA SEQUENCE QEISPPPTAN LDRSNDKVYE NVTGLVKAVI EMSSKIQPAP PEEYVPMVKE DATA SEQUENCE VGLALRTLLA TVDETIPLLP ASTHREIEMA QKLLNSDLGE LINKMKLAQQ DATA SEQUENCE YVMTSLQQEY KKQMLTAAHA LAVDAKNLLD VIDQARLKML GQ 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 907 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 907 Q C 0.000 176.006 176.000 0.010 0.000 1.003 907 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 907 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 908 E N 3.295 123.502 120.200 0.012 0.000 2.369 908 E HA 0.729 5.079 4.350 -0.000 0.000 0.270 908 E C -1.448 175.157 176.600 0.009 0.000 0.909 908 E CA -1.071 55.334 56.400 0.009 0.000 0.775 908 E CB 2.223 31.927 29.700 0.006 0.000 1.270 908 E HN 0.605 8.965 8.360 -0.000 0.000 0.445 909 I N 0.883 121.457 120.570 0.007 0.000 2.827 909 I HA 0.463 4.633 4.170 -0.000 0.000 0.298 909 I C -1.544 174.575 176.117 0.003 0.000 1.235 909 I CA -0.398 60.905 61.300 0.005 0.000 1.021 909 I CB 1.897 39.902 38.000 0.008 0.000 1.259 909 I HN 0.609 8.819 8.210 -0.000 0.000 0.427 910 S N 5.566 121.267 115.700 0.000 0.000 2.607 910 S HA 0.834 5.304 4.470 -0.000 0.000 0.303 910 S C -2.708 171.894 174.600 0.003 0.000 1.086 910 S CA -1.127 57.074 58.200 0.001 0.000 0.995 910 S CB 1.060 64.259 63.200 -0.002 0.000 1.084 910 S HN 0.593 8.902 8.310 -0.000 0.000 0.507 911 P HA 0.382 4.802 4.420 -0.000 0.000 0.271 911 P C -2.558 174.750 177.300 0.014 0.000 1.244 911 P CA -1.000 62.106 63.100 0.011 0.000 0.793 911 P CB -0.832 30.876 31.700 0.012 0.000 0.984 912 P HA 0.154 4.574 4.420 -0.000 0.000 0.268 912 P C -2.267 175.058 177.300 0.042 0.000 1.208 912 P CA -0.685 62.433 63.100 0.030 0.000 0.777 912 P CB -1.108 30.613 31.700 0.035 0.000 0.875 913 P HA -0.083 4.337 4.420 -0.000 0.000 0.266 913 P C 0.039 177.389 177.300 0.085 0.000 1.180 913 P CA 0.415 63.572 63.100 0.094 0.000 0.765 913 P CB 0.012 31.837 31.700 0.207 0.000 0.806 914 T N 1.630 116.226 114.554 0.069 0.000 2.933 914 T HA 0.163 4.513 4.350 -0.000 0.000 0.306 914 T C 0.963 175.691 174.700 0.047 0.000 1.045 914 T CA 0.159 62.288 62.100 0.048 0.000 1.143 914 T CB -0.163 68.728 68.868 0.039 0.000 1.003 914 T HN 0.388 8.628 8.240 -0.000 0.000 0.540 915 A N 4.856 127.693 122.820 0.028 0.000 2.476 915 A HA 0.273 4.593 4.320 -0.000 0.000 0.263 915 A C 1.174 178.760 177.584 0.003 0.000 1.342 915 A CA -0.418 51.627 52.037 0.013 0.000 0.926 915 A CB -0.195 18.812 19.000 0.011 0.000 1.019 915 A HN 0.878 9.028 8.150 -0.000 0.000 0.515 916 N N 0.185 118.890 118.700 0.008 0.000 2.351 916 N HA 0.301 5.041 4.740 -0.000 0.000 0.254 916 N C -0.954 174.557 175.510 0.002 0.000 1.241 916 N CA 0.199 53.251 53.050 0.003 0.000 0.883 916 N CB 0.928 39.420 38.487 0.008 0.000 1.202 916 N HN 0.361 8.741 8.380 -0.000 0.000 0.512 917 L N 0.060 121.281 121.223 -0.004 0.000 2.409 917 L HA 0.346 4.686 4.340 -0.000 0.000 0.262 917 L C -0.616 176.233 176.870 -0.035 0.000 0.992 917 L CA -0.868 53.968 54.840 -0.007 0.000 0.817 917 L CB 2.666 44.733 42.059 0.013 0.000 1.350 917 L HN -0.194 8.036 8.230 -0.000 0.000 0.411 918 D N 0.950 121.328 120.400 -0.036 0.000 2.483 918 D HA 0.167 4.807 4.640 -0.000 0.000 0.220 918 D C 0.903 177.151 176.300 -0.086 0.000 1.173 918 D CA -0.253 53.713 54.000 -0.058 0.000 0.964 918 D CB 0.645 41.421 40.800 -0.039 0.000 1.046 918 D HN 0.234 8.604 8.370 -0.000 0.000 0.517 919 R N 0.986 121.391 120.500 -0.159 0.000 2.397 919 R HA -0.090 4.250 4.340 -0.000 0.000 0.213 919 R C 2.118 178.311 176.300 -0.178 0.000 1.102 919 R CA 0.699 56.644 56.100 -0.258 0.000 1.040 919 R CB -0.625 29.323 30.300 -0.588 0.000 0.844 919 R HN 0.433 8.703 8.270 -0.000 0.000 0.478 920 S N -0.063 115.571 115.700 -0.111 0.000 2.382 920 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 920 S C 0.997 175.568 174.600 -0.047 0.000 1.027 920 S CA 0.938 59.094 58.200 -0.074 0.000 0.991 920 S CB 0.024 63.192 63.200 -0.052 0.000 0.823 920 S HN 0.235 8.545 8.310 -0.000 0.000 0.469 921 N N 1.637 120.315 118.700 -0.036 0.000 2.553 921 N HA 0.234 4.973 4.740 -0.000 0.000 0.298 921 N C -1.571 173.937 175.510 -0.003 0.000 1.596 921 N CA -0.064 52.977 53.050 -0.015 0.000 0.910 921 N CB 0.794 39.275 38.487 -0.010 0.000 1.336 921 N HN 0.369 8.749 8.380 -0.000 0.000 0.497 922 D N 1.161 121.561 120.400 0.000 0.000 2.485 922 D HA 0.161 4.801 4.640 -0.000 0.000 0.229 922 D C 1.041 177.385 176.300 0.073 0.000 1.101 922 D CA -0.280 53.744 54.000 0.040 0.000 0.906 922 D CB 0.776 41.610 40.800 0.057 0.000 1.019 922 D HN -0.199 8.171 8.370 -0.000 0.000 0.516 923 K N 1.717 122.146 120.400 0.049 0.000 2.152 923 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 923 K C 1.692 178.326 176.600 0.056 0.000 1.048 923 K CA 0.632 56.947 56.287 0.046 0.000 0.933 923 K CB 0.028 32.543 32.500 0.025 0.000 0.721 923 K HN 0.304 8.554 8.250 -0.000 0.000 0.447 924 V N 0.314 120.264 119.914 0.060 0.000 2.237 924 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 924 V C 2.147 178.278 176.094 0.061 0.000 1.046 924 V CA 1.771 64.097 62.300 0.043 0.000 1.007 924 V CB -0.675 31.169 31.823 0.035 0.000 0.638 924 V HN 0.200 8.390 8.190 -0.000 0.000 0.445 925 Y N 0.864 121.158 120.300 -0.009 0.000 2.193 925 Y HA -0.273 4.277 4.550 -0.000 0.000 0.285 925 Y C 2.630 178.525 175.900 -0.008 0.000 1.166 925 Y CA 2.267 60.362 58.100 -0.009 0.000 1.181 925 Y CB -0.145 38.311 38.460 -0.007 0.000 0.976 925 Y HN 0.401 8.681 8.280 -0.000 0.000 0.520 926 E N -0.538 119.808 120.200 0.242 0.000 2.016 926 E HA -0.209 4.141 4.350 -0.000 0.000 0.190 926 E C 1.967 178.605 176.600 0.062 0.000 0.985 926 E CA 1.128 57.622 56.400 0.158 0.000 0.802 926 E CB -0.175 29.584 29.700 0.100 0.000 0.762 926 E HN 0.463 8.823 8.360 -0.000 0.000 0.448 927 N N 0.575 119.296 118.700 0.036 0.000 2.104 927 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 927 N C 2.023 177.518 175.510 -0.025 0.000 1.024 927 N CA 1.183 54.235 53.050 0.005 0.000 0.853 927 N CB -0.525 37.964 38.487 0.002 0.000 1.008 927 N HN 0.061 8.441 8.380 -0.000 0.000 0.424 928 V N 1.402 121.283 119.914 -0.055 0.000 2.252 928 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 928 V C 2.308 178.343 176.094 -0.097 0.000 1.056 928 V CA 2.021 64.262 62.300 -0.098 0.000 1.022 928 V CB -1.032 30.689 31.823 -0.170 0.000 0.641 928 V HN 0.372 8.562 8.190 -0.000 0.000 0.445 929 T N -0.011 114.482 114.554 -0.102 0.000 2.720 929 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 929 T C 1.829 176.513 174.700 -0.026 0.000 1.037 929 T CA 1.612 63.676 62.100 -0.061 0.000 1.144 929 T CB -0.735 68.136 68.868 0.005 0.000 0.864 929 T HN 0.664 8.904 8.240 -0.000 0.000 0.444 930 G N 1.561 110.355 108.800 -0.011 0.000 2.480 930 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 930 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 930 G C 1.513 176.405 174.900 -0.013 0.000 1.200 930 G CA 1.027 46.124 45.100 -0.004 0.000 0.782 930 G HN 0.446 8.736 8.290 -0.000 0.000 0.554 931 L N 0.847 122.056 121.223 -0.023 0.000 2.079 931 L HA -0.022 4.318 4.340 -0.000 0.000 0.210 931 L C 2.869 179.720 176.870 -0.033 0.000 1.081 931 L CA 1.452 56.276 54.840 -0.026 0.000 0.752 931 L CB -0.536 41.504 42.059 -0.033 0.000 0.896 931 L HN 0.086 8.316 8.230 -0.000 0.000 0.433 932 V N -0.284 119.602 119.914 -0.047 0.000 2.407 932 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 932 V C 2.610 178.684 176.094 -0.033 0.000 1.055 932 V CA 1.960 64.228 62.300 -0.054 0.000 1.049 932 V CB -0.647 31.133 31.823 -0.071 0.000 0.662 932 V HN 0.475 8.665 8.190 -0.000 0.000 0.455 933 K N 0.173 120.560 120.400 -0.021 0.000 1.985 933 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 933 K C 2.397 178.996 176.600 -0.002 0.000 1.047 933 K CA 1.463 57.746 56.287 -0.007 0.000 0.932 933 K CB -0.596 31.904 32.500 -0.001 0.000 0.716 933 K HN 0.424 8.674 8.250 -0.000 0.000 0.439 934 A N 1.391 124.210 122.820 -0.001 0.000 1.929 934 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 934 A C 2.432 180.020 177.584 0.008 0.000 1.211 934 A CA 2.296 54.336 52.037 0.005 0.000 0.657 934 A CB -1.158 17.843 19.000 0.003 0.000 0.827 934 A HN 0.125 8.275 8.150 -0.000 0.000 0.462 935 V N 0.353 120.267 119.914 0.000 0.000 2.233 935 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 935 V C 2.440 178.543 176.094 0.014 0.000 1.050 935 V CA 2.259 64.561 62.300 0.005 0.000 1.010 935 V CB -0.762 31.055 31.823 -0.012 0.000 0.637 935 V HN 0.632 8.822 8.190 -0.000 0.000 0.444 936 I N -0.071 120.504 120.570 0.009 0.000 2.315 936 I HA -0.288 3.882 4.170 -0.000 0.000 0.251 936 I C 2.511 178.641 176.117 0.021 0.000 1.125 936 I CA 1.881 63.191 61.300 0.017 0.000 1.392 936 I CB -0.475 37.532 38.000 0.011 0.000 1.065 936 I HN 0.406 8.616 8.210 -0.000 0.000 0.424 937 E N 1.594 121.805 120.200 0.019 0.000 2.007 937 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 937 E C 2.249 178.867 176.600 0.030 0.000 0.999 937 E CA 1.633 58.047 56.400 0.022 0.000 0.811 937 E CB -0.292 29.420 29.700 0.020 0.000 0.762 937 E HN 0.329 8.689 8.360 -0.000 0.000 0.450 938 M N 0.577 120.197 119.600 0.033 0.000 2.539 938 M HA -0.319 4.161 4.480 -0.000 0.000 0.265 938 M C 2.283 178.609 176.300 0.043 0.000 1.064 938 M CA 3.237 58.563 55.300 0.044 0.000 1.077 938 M CB -0.676 31.950 32.600 0.043 0.000 1.246 938 M HN 0.309 8.599 8.290 -0.000 0.000 0.470 939 S N 0.690 116.412 115.700 0.036 0.000 2.378 939 S HA -0.269 4.201 4.470 -0.000 0.000 0.229 939 S C 2.038 176.657 174.600 0.031 0.000 1.052 939 S CA 2.772 60.991 58.200 0.033 0.000 1.084 939 S CB -1.745 61.477 63.200 0.037 0.000 0.950 939 S HN 0.827 9.137 8.310 -0.000 0.000 0.440 940 S N 2.764 118.482 115.700 0.030 0.000 2.365 940 S HA -0.246 4.224 4.470 -0.000 0.000 0.225 940 S C 1.803 176.422 174.600 0.030 0.000 1.039 940 S CA 1.476 59.693 58.200 0.027 0.000 1.033 940 S CB -0.624 62.590 63.200 0.024 0.000 0.887 940 S HN 0.724 9.034 8.310 -0.000 0.000 0.447 941 K N 1.007 121.430 120.400 0.037 0.000 1.975 941 K HA 0.192 4.512 4.320 -0.000 0.000 0.210 941 K C 2.183 178.818 176.600 0.059 0.000 1.041 941 K CA 1.210 57.524 56.287 0.045 0.000 0.942 941 K CB -0.655 31.874 32.500 0.048 0.000 0.729 941 K HN 0.276 8.526 8.250 -0.000 0.000 0.439 942 I N 1.916 122.531 120.570 0.075 0.000 2.404 942 I HA -0.522 3.648 4.170 -0.000 0.000 0.236 942 I C 2.549 178.712 176.117 0.077 0.000 0.953 942 I CA 1.571 62.928 61.300 0.095 0.000 1.253 942 I CB -0.602 37.432 38.000 0.057 0.000 0.960 942 I HN 0.384 8.594 8.210 -0.000 0.000 0.402 943 Q N 0.019 119.845 119.800 0.044 0.000 2.062 943 Q HA -0.219 4.121 4.340 -0.000 0.000 0.216 943 Q C -1.173 174.856 176.000 0.049 0.000 1.052 943 Q CA 2.054 57.877 55.803 0.032 0.000 0.910 943 Q CB -2.027 26.724 28.738 0.022 0.000 1.043 943 Q HN 0.481 8.751 8.270 -0.000 0.000 0.425 944 P HA 0.510 4.930 4.420 -0.000 0.000 0.199 944 P C -1.794 175.551 177.300 0.075 0.000 1.878 944 P CA -0.054 63.082 63.100 0.059 0.000 1.202 944 P CB 1.092 32.815 31.700 0.039 0.000 1.719 945 A N 3.521 126.412 122.820 0.119 0.000 2.465 945 A HA 0.689 5.009 4.320 -0.000 0.000 0.292 945 A C -3.072 174.597 177.584 0.142 0.000 1.041 945 A CA -1.780 50.328 52.037 0.117 0.000 0.718 945 A CB 1.120 20.194 19.000 0.124 0.000 1.266 945 A HN 0.088 8.238 8.150 -0.000 0.000 0.403 946 P HA 0.150 4.570 4.420 -0.000 0.000 0.267 946 P C -1.935 175.085 177.300 -0.467 0.000 1.201 946 P CA -0.710 62.330 63.100 -0.101 0.000 0.775 946 P CB 0.373 32.026 31.700 -0.079 0.000 0.854 947 P HA -0.176 4.244 4.420 -0.000 0.000 0.220 947 P C 0.952 177.868 177.300 -0.641 0.000 1.144 947 P CA 1.353 63.784 63.100 -1.115 0.000 0.800 947 P CB -0.051 31.417 31.700 -0.387 0.000 0.772 948 E N -0.719 119.267 120.200 -0.356 0.000 2.463 948 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 948 E C 1.006 177.503 176.600 -0.172 0.000 1.083 948 E CA 0.535 56.813 56.400 -0.202 0.000 0.872 948 E CB 0.005 29.632 29.700 -0.122 0.000 0.966 948 E HN 0.448 8.808 8.360 -0.000 0.000 0.491 949 E N -1.432 118.621 120.200 -0.245 0.000 2.571 949 E HA -0.030 4.320 4.350 -0.000 0.000 0.204 949 E C 1.420 178.000 176.600 -0.032 0.000 0.851 949 E CA 0.082 56.415 56.400 -0.111 0.000 1.358 949 E CB -0.199 29.464 29.700 -0.062 0.000 1.327 949 E HN 0.204 8.564 8.360 -0.000 0.000 0.665 950 Y N 0.435 120.746 120.300 0.017 0.000 2.509 950 Y HA 0.063 4.613 4.550 -0.000 0.000 0.293 950 Y C 1.883 177.792 175.900 0.016 0.000 1.133 950 Y CA 0.100 58.211 58.100 0.019 0.000 1.283 950 Y CB -0.871 37.604 38.460 0.026 0.000 1.001 950 Y HN -0.215 8.065 8.280 -0.000 0.000 0.555 951 V N 2.723 122.724 119.914 0.145 0.000 2.379 951 V HA -0.123 3.997 4.120 -0.000 0.000 0.245 951 V C -0.030 176.108 176.094 0.073 0.000 1.044 951 V CA 1.921 64.302 62.300 0.134 0.000 1.036 951 V CB -1.591 30.257 31.823 0.042 0.000 0.664 951 V HN 0.313 8.503 8.190 -0.000 0.000 0.453 952 P HA -0.125 4.295 4.420 -0.000 0.000 0.217 952 P C 1.908 179.232 177.300 0.040 0.000 1.154 952 P CA 1.404 64.519 63.100 0.025 0.000 0.841 952 P CB -0.088 31.616 31.700 0.006 0.000 0.788 953 M N -0.657 118.977 119.600 0.056 0.000 2.260 953 M HA -0.120 4.359 4.480 -0.000 0.000 0.261 953 M C 2.015 178.351 176.300 0.060 0.000 1.066 953 M CA 1.445 56.781 55.300 0.061 0.000 1.082 953 M CB -0.655 31.998 32.600 0.088 0.000 1.388 953 M HN -0.178 8.112 8.290 -0.000 0.000 0.419 954 V N -0.115 119.843 119.914 0.073 0.000 2.379 954 V HA -0.197 3.923 4.120 -0.000 0.000 0.243 954 V C 2.095 178.212 176.094 0.038 0.000 1.035 954 V CA 1.549 63.884 62.300 0.058 0.000 1.035 954 V CB -0.454 31.412 31.823 0.072 0.000 0.673 954 V HN 0.404 8.594 8.190 -0.000 0.000 0.457 955 K N -0.279 120.143 120.400 0.036 0.000 2.103 955 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 955 K C 2.221 178.832 176.600 0.018 0.000 1.048 955 K CA 1.386 57.687 56.287 0.023 0.000 0.930 955 K CB -0.167 32.345 32.500 0.020 0.000 0.716 955 K HN 0.356 8.606 8.250 -0.000 0.000 0.444 956 E N 0.532 120.744 120.200 0.021 0.000 2.021 956 E HA -0.210 4.140 4.350 -0.000 0.000 0.200 956 E C 2.124 178.731 176.600 0.012 0.000 1.015 956 E CA 1.342 57.752 56.400 0.016 0.000 0.824 956 E CB -0.430 29.282 29.700 0.019 0.000 0.762 956 E HN 0.048 8.408 8.360 -0.000 0.000 0.454 957 V N 0.812 120.735 119.914 0.015 0.000 2.287 957 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 957 V C 2.405 178.502 176.094 0.005 0.000 1.053 957 V CA 2.107 64.412 62.300 0.008 0.000 1.027 957 V CB -1.176 30.654 31.823 0.011 0.000 0.646 957 V HN 0.389 8.579 8.190 -0.000 0.000 0.447 958 G N -0.126 108.679 108.800 0.009 0.000 2.480 958 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.216 958 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.216 958 G C 1.559 176.460 174.900 0.003 0.000 1.200 958 G CA 1.302 46.405 45.100 0.006 0.000 0.782 958 G HN 0.431 8.721 8.290 -0.000 0.000 0.554 959 L N 1.561 122.786 121.223 0.005 0.000 2.011 959 L HA -0.214 4.126 4.340 -0.000 0.000 0.225 959 L C 3.118 179.988 176.870 0.000 0.000 1.084 959 L CA 2.968 57.810 54.840 0.003 0.000 0.791 959 L CB -0.903 41.159 42.059 0.005 0.000 0.898 959 L HN 0.288 8.518 8.230 -0.000 0.000 0.440 960 A N -1.096 121.724 122.820 -0.000 0.000 1.908 960 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 960 A C 2.264 179.843 177.584 -0.008 0.000 1.181 960 A CA 2.054 54.089 52.037 -0.004 0.000 0.627 960 A CB -1.086 17.911 19.000 -0.005 0.000 0.818 960 A HN 0.555 8.705 8.150 -0.000 0.000 0.445 961 L N -0.095 121.122 121.223 -0.009 0.000 2.042 961 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 961 L C 2.500 179.363 176.870 -0.011 0.000 1.076 961 L CA 2.142 56.974 54.840 -0.012 0.000 0.749 961 L CB -0.532 41.521 42.059 -0.011 0.000 0.893 961 L HN 0.396 8.626 8.230 -0.000 0.000 0.432 962 R N -1.386 119.110 120.500 -0.007 0.000 2.070 962 R HA -0.122 4.218 4.340 -0.000 0.000 0.233 962 R C 2.071 178.367 176.300 -0.007 0.000 1.137 962 R CA 1.953 58.049 56.100 -0.007 0.000 0.945 962 R CB -1.181 29.117 30.300 -0.004 0.000 0.845 962 R HN 0.360 8.630 8.270 -0.000 0.000 0.430 963 T N 2.100 116.650 114.554 -0.005 0.000 2.653 963 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 963 T C 1.727 176.424 174.700 -0.006 0.000 1.035 963 T CA 1.616 63.713 62.100 -0.004 0.000 1.154 963 T CB -0.314 68.553 68.868 -0.002 0.000 0.862 963 T HN 0.110 8.350 8.240 -0.000 0.000 0.441 964 L N 0.870 122.087 121.223 -0.010 0.000 2.017 964 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 964 L C 2.212 179.072 176.870 -0.016 0.000 1.073 964 L CA 1.547 56.378 54.840 -0.014 0.000 0.745 964 L CB -0.903 41.143 42.059 -0.021 0.000 0.894 964 L HN 0.245 8.475 8.230 -0.000 0.000 0.432 965 L N -0.320 120.893 121.223 -0.016 0.000 2.013 965 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 965 L C 2.703 179.562 176.870 -0.018 0.000 1.073 965 L CA 1.374 56.203 54.840 -0.018 0.000 0.753 965 L CB -1.094 40.956 42.059 -0.015 0.000 0.890 965 L HN 0.448 8.678 8.230 -0.000 0.000 0.432 966 A N -0.004 122.808 122.820 -0.013 0.000 1.842 966 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 966 A C 2.347 179.922 177.584 -0.014 0.000 1.206 966 A CA 2.774 54.804 52.037 -0.012 0.000 0.630 966 A CB -1.307 17.688 19.000 -0.008 0.000 0.839 966 A HN 0.414 8.564 8.150 -0.000 0.000 0.447 967 T N -0.086 114.462 114.554 -0.011 0.000 2.721 967 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 967 T C 1.813 176.503 174.700 -0.016 0.000 1.038 967 T CA 1.787 63.882 62.100 -0.009 0.000 1.145 967 T CB -0.673 68.194 68.868 -0.002 0.000 0.858 967 T HN 0.196 8.436 8.240 -0.000 0.000 0.459 968 V N 1.943 121.843 119.914 -0.022 0.000 2.358 968 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 968 V C 2.414 178.479 176.094 -0.050 0.000 1.047 968 V CA 1.645 63.925 62.300 -0.034 0.000 1.035 968 V CB -0.593 31.209 31.823 -0.035 0.000 0.658 968 V HN 0.444 8.634 8.190 -0.000 0.000 0.452 969 D N 0.581 120.955 120.400 -0.044 0.000 2.087 969 D HA -0.203 4.437 4.640 -0.000 0.000 0.192 969 D C 2.125 178.393 176.300 -0.053 0.000 0.993 969 D CA 1.741 55.709 54.000 -0.053 0.000 0.828 969 D CB -0.319 40.461 40.800 -0.035 0.000 0.968 969 D HN 0.612 8.982 8.370 -0.000 0.000 0.448 970 E N 0.028 120.208 120.200 -0.033 0.000 2.267 970 E HA -0.119 4.231 4.350 -0.000 0.000 0.197 970 E C 1.796 178.380 176.600 -0.027 0.000 0.998 970 E CA 0.943 57.329 56.400 -0.023 0.000 0.830 970 E CB -0.134 29.558 29.700 -0.012 0.000 0.751 970 E HN 0.226 8.586 8.360 -0.000 0.000 0.491 971 T N 1.091 115.623 114.554 -0.037 0.000 2.976 971 T HA 0.027 4.377 4.350 -0.000 0.000 0.257 971 T C 1.991 176.650 174.700 -0.067 0.000 1.051 971 T CA 0.321 62.400 62.100 -0.035 0.000 1.141 971 T CB -0.083 68.770 68.868 -0.026 0.000 0.881 971 T HN 0.111 8.351 8.240 -0.000 0.000 0.461 972 I N 1.913 122.401 120.570 -0.137 0.000 2.113 972 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 972 I C -0.769 175.191 176.117 -0.263 0.000 1.057 972 I CA 1.561 62.669 61.300 -0.320 0.000 1.314 972 I CB -1.967 35.769 38.000 -0.441 0.000 1.022 972 I HN 0.186 8.396 8.210 -0.000 0.000 0.408 973 P HA -0.217 4.203 4.420 -0.000 0.000 0.214 973 P C 1.445 178.813 177.300 0.114 0.000 1.164 973 P CA 1.636 64.771 63.100 0.057 0.000 0.942 973 P CB -0.116 31.599 31.700 0.026 0.000 0.791 974 L N -1.753 119.506 121.223 0.060 0.000 2.869 974 L HA -0.032 4.308 4.340 -0.000 0.000 0.259 974 L C 0.639 177.558 176.870 0.083 0.000 1.162 974 L CA 0.502 55.379 54.840 0.061 0.000 0.975 974 L CB -1.228 40.851 42.059 0.034 0.000 1.217 974 L HN -0.013 8.217 8.230 -0.000 0.000 0.418 975 L N -1.569 119.751 121.223 0.162 0.000 2.309 975 L HA 0.543 4.882 4.340 -0.000 0.000 0.261 975 L C -2.322 174.677 176.870 0.214 0.000 1.021 975 L CA -2.244 52.706 54.840 0.182 0.000 0.823 975 L CB 1.462 43.621 42.059 0.167 0.000 1.366 975 L HN -0.257 7.973 8.230 -0.000 0.000 0.423 976 P HA 0.026 4.446 4.420 -0.000 0.000 0.267 976 P C -0.041 177.161 177.300 -0.164 0.000 1.209 976 P CA 0.134 63.228 63.100 -0.010 0.000 0.763 976 P CB 1.055 32.762 31.700 0.011 0.000 0.816 977 A N 3.810 126.364 122.820 -0.444 0.000 1.933 977 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 977 A C 2.180 179.559 177.584 -0.341 0.000 1.175 977 A CA 2.157 53.675 52.037 -0.865 0.000 0.628 977 A CB -1.585 17.106 19.000 -0.516 0.000 0.814 977 A HN 0.578 8.728 8.150 -0.000 0.000 0.444 978 S N -0.005 115.601 115.700 -0.157 0.000 2.407 978 S HA -0.245 4.225 4.470 -0.000 0.000 0.235 978 S C 1.830 176.427 174.600 -0.004 0.000 1.036 978 S CA 2.224 60.388 58.200 -0.059 0.000 1.013 978 S CB -1.416 61.762 63.200 -0.036 0.000 0.820 978 S HN 0.914 9.224 8.310 -0.000 0.000 0.476 979 T N -1.518 113.057 114.554 0.035 0.000 3.057 979 T HA 0.139 4.489 4.350 -0.000 0.000 0.254 979 T C 1.458 176.256 174.700 0.163 0.000 1.094 979 T CA 0.439 62.592 62.100 0.089 0.000 1.088 979 T CB -0.913 68.010 68.868 0.093 0.000 0.934 979 T HN 0.653 8.893 8.240 -0.000 0.000 0.497 980 H N 0.565 119.636 119.070 0.002 0.000 2.466 980 H HA -0.112 4.444 4.556 -0.000 0.000 0.297 980 H C 2.571 177.900 175.328 0.001 0.000 1.113 980 H CA 1.198 57.247 56.048 0.002 0.000 1.273 980 H CB 0.064 29.826 29.762 0.002 0.000 1.371 980 H HN 0.234 8.514 8.280 -0.000 0.000 0.528 981 R N 1.402 121.977 120.500 0.125 0.000 2.109 981 R HA -0.149 4.191 4.340 -0.000 0.000 0.227 981 R C 2.142 178.468 176.300 0.042 0.000 1.132 981 R CA 1.933 58.072 56.100 0.065 0.000 0.907 981 R CB -0.548 29.777 30.300 0.042 0.000 0.825 981 R HN 0.313 8.583 8.270 -0.000 0.000 0.432 982 E N -0.318 119.903 120.200 0.036 0.000 2.108 982 E HA -0.239 4.111 4.350 -0.000 0.000 0.203 982 E C 1.967 178.574 176.600 0.013 0.000 1.022 982 E CA 1.993 58.406 56.400 0.021 0.000 0.823 982 E CB -0.275 29.437 29.700 0.021 0.000 0.744 982 E HN 0.421 8.781 8.360 -0.000 0.000 0.456 983 I N 0.445 121.023 120.570 0.014 0.000 2.454 983 I HA -0.246 3.924 4.170 -0.000 0.000 0.254 983 I C 1.970 178.077 176.117 -0.017 0.000 1.156 983 I CA 1.088 62.383 61.300 -0.009 0.000 1.433 983 I CB -0.169 37.814 38.000 -0.029 0.000 1.082 983 I HN 0.113 8.323 8.210 -0.000 0.000 0.432 984 E N -0.027 120.169 120.200 -0.006 0.000 2.140 984 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 984 E C 2.052 178.650 176.600 -0.004 0.000 0.973 984 E CA 0.761 57.156 56.400 -0.008 0.000 0.829 984 E CB 0.031 29.733 29.700 0.002 0.000 0.781 984 E HN 0.215 8.575 8.360 -0.000 0.000 0.466 985 M N 0.476 120.077 119.600 0.002 0.000 2.077 985 M HA -0.053 4.427 4.480 -0.000 0.000 0.261 985 M C 2.126 178.424 176.300 -0.003 0.000 1.070 985 M CA 1.521 56.822 55.300 0.001 0.000 1.125 985 M CB -0.376 32.227 32.600 0.005 0.000 1.339 985 M HN 0.147 8.437 8.290 -0.000 0.000 0.409 986 A N -1.101 121.716 122.820 -0.005 0.000 1.978 986 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 986 A C 2.111 179.686 177.584 -0.014 0.000 1.170 986 A CA 1.846 53.877 52.037 -0.010 0.000 0.636 986 A CB -0.768 18.225 19.000 -0.011 0.000 0.810 986 A HN 0.646 8.796 8.150 -0.000 0.000 0.448 987 Q N -1.043 118.748 119.800 -0.015 0.000 2.123 987 Q HA -0.132 4.208 4.340 -0.000 0.000 0.199 987 Q C 2.129 178.121 176.000 -0.014 0.000 0.966 987 Q CA 1.599 57.392 55.803 -0.018 0.000 0.845 987 Q CB -0.054 28.672 28.738 -0.021 0.000 0.907 987 Q HN 0.693 8.963 8.270 -0.000 0.000 0.439 988 K N 0.161 120.555 120.400 -0.010 0.000 2.062 988 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 988 K C 1.947 178.542 176.600 -0.007 0.000 1.051 988 K CA 0.652 56.935 56.287 -0.007 0.000 0.941 988 K CB -0.136 32.362 32.500 -0.004 0.000 0.719 988 K HN 0.085 8.335 8.250 -0.000 0.000 0.440 989 L N 1.483 122.702 121.223 -0.007 0.000 2.081 989 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 989 L C 1.686 178.550 176.870 -0.009 0.000 1.080 989 L CA 1.623 56.459 54.840 -0.007 0.000 0.754 989 L CB -0.487 41.568 42.059 -0.007 0.000 0.893 989 L HN 0.250 8.480 8.230 -0.000 0.000 0.433 990 L N -0.544 120.671 121.223 -0.013 0.000 2.012 990 L HA -0.254 4.085 4.340 -0.000 0.000 0.210 990 L C 2.476 179.339 176.870 -0.011 0.000 1.073 990 L CA 1.586 56.417 54.840 -0.016 0.000 0.748 990 L CB -0.746 41.301 42.059 -0.020 0.000 0.891 990 L HN 0.410 8.640 8.230 -0.000 0.000 0.431 991 N N -0.752 117.943 118.700 -0.009 0.000 2.069 991 N HA -0.215 4.525 4.740 -0.000 0.000 0.191 991 N C 2.039 177.546 175.510 -0.005 0.000 1.031 991 N CA 1.695 54.741 53.050 -0.007 0.000 0.852 991 N CB -0.356 38.127 38.487 -0.006 0.000 1.018 991 N HN 0.216 8.596 8.380 -0.000 0.000 0.423 992 S N 1.283 116.980 115.700 -0.004 0.000 2.380 992 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 992 S C 1.393 175.992 174.600 -0.001 0.000 1.050 992 S CA 1.696 59.895 58.200 -0.002 0.000 1.100 992 S CB -0.342 62.857 63.200 -0.002 0.000 0.984 992 S HN 0.245 8.555 8.310 -0.000 0.000 0.434 993 D N 0.706 121.104 120.400 -0.002 0.000 2.092 993 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 993 D C 1.994 178.295 176.300 0.000 0.000 0.994 993 D CA 1.321 55.321 54.000 0.000 0.000 0.828 993 D CB -0.669 40.129 40.800 -0.003 0.000 0.963 993 D HN 0.358 8.728 8.370 -0.000 0.000 0.450 994 L N 1.329 122.551 121.223 -0.002 0.000 2.043 994 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 994 L C 2.237 179.107 176.870 0.000 0.000 1.075 994 L CA 2.201 57.040 54.840 -0.001 0.000 0.752 994 L CB -1.090 40.967 42.059 -0.002 0.000 0.891 994 L HN 0.051 8.281 8.230 -0.000 0.000 0.432 995 G N -1.176 107.623 108.800 -0.001 0.000 2.514 995 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.217 995 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.217 995 G C 1.467 176.365 174.900 -0.003 0.000 1.198 995 G CA 0.837 45.936 45.100 -0.002 0.000 0.780 995 G HN 0.548 8.838 8.290 -0.000 0.000 0.565 996 E N -0.207 119.993 120.200 -0.001 0.000 2.065 996 E HA -0.212 4.138 4.350 -0.000 0.000 0.201 996 E C 2.458 179.056 176.600 -0.003 0.000 1.016 996 E CA 1.374 57.774 56.400 -0.001 0.000 0.818 996 E CB -0.272 29.430 29.700 0.004 0.000 0.749 996 E HN 0.297 8.657 8.360 -0.000 0.000 0.453 997 L N 1.085 122.308 121.223 0.001 0.000 2.081 997 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 997 L C 2.094 178.961 176.870 -0.005 0.000 1.080 997 L CA 1.677 56.517 54.840 0.000 0.000 0.754 997 L CB -0.296 41.766 42.059 0.005 0.000 0.893 997 L HN 0.262 8.492 8.230 -0.000 0.000 0.433 998 I N -0.806 119.763 120.570 -0.003 0.000 2.286 998 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 998 I C 2.126 178.233 176.117 -0.017 0.000 1.104 998 I CA 0.846 62.145 61.300 -0.002 0.000 1.397 998 I CB -0.655 37.347 38.000 0.003 0.000 1.072 998 I HN 0.336 8.546 8.210 -0.000 0.000 0.417 999 N N 1.472 120.157 118.700 -0.024 0.000 2.061 999 N HA -0.177 4.563 4.740 -0.000 0.000 0.193 999 N C 1.743 177.204 175.510 -0.081 0.000 1.030 999 N CA 1.300 54.323 53.050 -0.046 0.000 0.856 999 N CB -0.299 38.166 38.487 -0.036 0.000 1.023 999 N HN 0.295 8.675 8.380 -0.000 0.000 0.424 1000 K N 1.002 121.369 120.400 -0.056 0.000 2.280 1000 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 1000 K C 1.939 178.488 176.600 -0.085 0.000 1.047 1000 K CA 0.336 56.589 56.287 -0.057 0.000 0.942 1000 K CB -0.278 32.225 32.500 0.006 0.000 0.739 1000 K HN 0.359 8.609 8.250 -0.000 0.000 0.457 1001 M N 0.819 120.380 119.600 -0.065 0.000 2.098 1001 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 1001 M C 1.626 177.914 176.300 -0.020 0.000 1.072 1001 M CA 1.520 56.785 55.300 -0.057 0.000 1.133 1001 M CB 0.059 32.663 32.600 0.007 0.000 1.344 1001 M HN -0.145 8.145 8.290 -0.000 0.000 0.414 1002 K N 0.970 121.356 120.400 -0.023 0.000 2.044 1002 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 1002 K C 1.962 178.537 176.600 -0.041 0.000 1.049 1002 K CA 1.537 57.817 56.287 -0.012 0.000 0.927 1002 K CB -1.130 31.352 32.500 -0.029 0.000 0.713 1002 K HN 0.473 8.723 8.250 -0.000 0.000 0.443 1003 L N 0.342 121.453 121.223 -0.187 0.000 2.042 1003 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 1003 L C 2.562 179.367 176.870 -0.109 0.000 1.076 1003 L CA 1.304 55.913 54.840 -0.386 0.000 0.749 1003 L CB -0.725 40.570 42.059 -1.274 0.000 0.893 1003 L HN 0.118 8.348 8.230 -0.000 0.000 0.432 1004 A N -0.589 122.205 122.820 -0.042 0.000 1.972 1004 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 1004 A C 2.254 179.972 177.584 0.223 0.000 1.169 1004 A CA 1.409 53.507 52.037 0.101 0.000 0.635 1004 A CB -0.340 18.551 19.000 -0.181 0.000 0.810 1004 A HN 0.484 8.634 8.150 -0.000 0.000 0.446 1005 Q N -1.127 118.797 119.800 0.206 0.000 1.990 1005 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 1005 Q C 2.313 178.406 176.000 0.156 0.000 0.980 1005 Q CA 1.494 57.437 55.803 0.233 0.000 0.832 1005 Q CB -0.272 28.564 28.738 0.165 0.000 0.897 1005 Q HN 0.821 9.091 8.270 -0.000 0.000 0.427 1006 Q N -0.127 119.742 119.800 0.115 0.000 2.325 1006 Q HA -0.198 4.142 4.340 -0.000 0.000 0.211 1006 Q C -0.071 175.814 176.000 -0.192 0.000 0.988 1006 Q CA 1.268 57.064 55.803 -0.013 0.000 0.887 1006 Q CB 0.151 28.901 28.738 0.020 0.000 0.915 1006 Q HN 0.370 8.640 8.270 -0.000 0.000 0.440 1007 Y N -1.329 119.024 120.300 0.089 0.000 2.722 1007 Y HA 0.176 4.726 4.550 -0.000 0.000 0.314 1007 Y C 1.022 176.990 175.900 0.113 0.000 1.008 1007 Y CA -0.599 57.569 58.100 0.114 0.000 1.294 1007 Y CB 0.494 39.063 38.460 0.181 0.000 1.231 1007 Y HN -0.113 8.167 8.280 -0.000 0.000 0.558 1008 V N -0.022 119.988 119.914 0.159 0.000 2.428 1008 V HA -0.322 3.798 4.120 -0.000 0.000 0.255 1008 V C 1.142 177.312 176.094 0.127 0.000 1.080 1008 V CA 2.012 64.402 62.300 0.149 0.000 1.083 1008 V CB -0.514 31.359 31.823 0.083 0.000 0.665 1008 V HN 0.533 8.723 8.190 -0.000 0.000 0.461 1009 M N 0.185 119.846 119.600 0.102 0.000 3.200 1009 M HA 0.279 4.759 4.480 -0.000 0.000 0.335 1009 M C -0.079 176.278 176.300 0.096 0.000 1.446 1009 M CA 0.056 55.406 55.300 0.084 0.000 0.691 1009 M CB 1.281 33.910 32.600 0.049 0.000 1.409 1009 M HN 0.401 8.691 8.290 -0.000 0.000 0.488 1010 T N -4.084 110.556 114.554 0.144 0.000 2.864 1010 T HA 0.470 4.820 4.350 -0.000 0.000 0.289 1010 T C 1.035 175.800 174.700 0.107 0.000 1.082 1010 T CA -0.265 61.925 62.100 0.151 0.000 1.009 1010 T CB 1.415 70.454 68.868 0.285 0.000 1.234 1010 T HN 0.229 8.469 8.240 -0.000 0.000 0.526 1011 S N 0.146 115.889 115.700 0.070 0.000 2.423 1011 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 1011 S C 1.960 176.540 174.600 -0.033 0.000 1.014 1011 S CA 0.357 58.566 58.200 0.014 0.000 0.965 1011 S CB -0.883 62.316 63.200 -0.002 0.000 0.785 1011 S HN 0.589 8.899 8.310 -0.000 0.000 0.495 1012 L N 1.090 122.295 121.223 -0.030 0.000 2.141 1012 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 1012 L C 3.111 179.884 176.870 -0.161 0.000 1.094 1012 L CA 1.524 56.239 54.840 -0.209 0.000 0.763 1012 L CB -0.570 41.284 42.059 -0.342 0.000 0.908 1012 L HN 0.485 8.715 8.230 -0.000 0.000 0.437 1013 Q N -0.021 119.821 119.800 0.070 0.000 2.135 1013 Q HA -0.305 4.035 4.340 -0.000 0.000 0.204 1013 Q C 2.158 178.168 176.000 0.016 0.000 0.981 1013 Q CA 1.756 57.634 55.803 0.125 0.000 0.856 1013 Q CB 0.051 28.898 28.738 0.181 0.000 0.902 1013 Q HN 0.332 8.602 8.270 -0.000 0.000 0.425 1014 Q N 0.236 120.025 119.800 -0.018 0.000 2.291 1014 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 1014 Q C 1.454 177.396 176.000 -0.095 0.000 0.976 1014 Q CA 1.597 57.377 55.803 -0.039 0.000 0.875 1014 Q CB 0.087 28.806 28.738 -0.032 0.000 0.927 1014 Q HN 0.328 8.598 8.270 -0.000 0.000 0.450 1015 E N -1.378 118.713 120.200 -0.183 0.000 2.030 1015 E HA -0.116 4.234 4.350 -0.000 0.000 0.189 1015 E C 1.263 177.693 176.600 -0.284 0.000 0.974 1015 E CA 1.160 57.389 56.400 -0.285 0.000 0.807 1015 E CB -0.443 28.983 29.700 -0.456 0.000 0.771 1015 E HN 0.415 8.775 8.360 -0.000 0.000 0.451 1016 Y N 1.395 121.624 120.300 -0.118 0.000 2.256 1016 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 1016 Y C 2.095 177.919 175.900 -0.127 0.000 1.155 1016 Y CA 1.354 59.380 58.100 -0.123 0.000 1.203 1016 Y CB -0.284 38.099 38.460 -0.129 0.000 0.980 1016 Y HN 0.063 8.344 8.280 -0.000 0.000 0.530 1017 K N 0.175 120.562 120.400 -0.022 0.000 2.097 1017 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 1017 K C 1.971 178.537 176.600 -0.057 0.000 1.049 1017 K CA 1.497 57.734 56.287 -0.083 0.000 0.933 1017 K CB -0.133 32.311 32.500 -0.093 0.000 0.717 1017 K HN 0.325 8.575 8.250 -0.000 0.000 0.442 1018 K N 1.180 121.546 120.400 -0.057 0.000 1.973 1018 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 1018 K C 2.251 178.829 176.600 -0.036 0.000 1.047 1018 K CA 1.892 58.148 56.287 -0.051 0.000 0.937 1018 K CB -0.215 32.245 32.500 -0.067 0.000 0.721 1018 K HN 0.271 8.521 8.250 -0.000 0.000 0.440 1019 Q N 0.764 120.547 119.800 -0.028 0.000 2.234 1019 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 1019 Q C 2.091 178.095 176.000 0.007 0.000 0.980 1019 Q CA 1.495 57.296 55.803 -0.004 0.000 0.869 1019 Q CB -0.479 28.273 28.738 0.023 0.000 0.912 1019 Q HN 0.359 8.629 8.270 -0.000 0.000 0.436 1020 M N 1.169 120.769 119.600 -0.000 0.000 2.067 1020 M HA -0.146 4.334 4.480 -0.000 0.000 0.260 1020 M C 1.993 178.288 176.300 -0.008 0.000 1.069 1020 M CA 1.544 56.834 55.300 -0.017 0.000 1.117 1020 M CB -0.003 32.557 32.600 -0.065 0.000 1.334 1020 M HN 0.241 8.531 8.290 -0.000 0.000 0.407 1021 L N -0.643 120.573 121.223 -0.011 0.000 2.079 1021 L HA -0.216 4.123 4.340 -0.000 0.000 0.210 1021 L C 2.335 179.224 176.870 0.032 0.000 1.081 1021 L CA 1.688 56.534 54.840 0.009 0.000 0.752 1021 L CB -1.245 40.813 42.059 -0.000 0.000 0.896 1021 L HN 0.411 8.641 8.230 -0.000 0.000 0.433 1022 T N 0.072 114.633 114.554 0.011 0.000 2.684 1022 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 1022 T C 2.042 176.778 174.700 0.059 0.000 1.036 1022 T CA 1.460 63.570 62.100 0.018 0.000 1.148 1022 T CB -0.295 68.567 68.868 -0.010 0.000 0.863 1022 T HN 0.471 8.711 8.240 -0.000 0.000 0.436 1023 A N 1.654 124.496 122.820 0.036 0.000 1.883 1023 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 1023 A C 2.697 180.307 177.584 0.044 0.000 1.186 1023 A CA 2.121 54.178 52.037 0.034 0.000 0.624 1023 A CB -1.300 17.711 19.000 0.018 0.000 0.822 1023 A HN 0.529 8.679 8.150 -0.000 0.000 0.444 1024 A N -1.300 121.546 122.820 0.043 0.000 1.908 1024 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 1024 A C 2.159 179.775 177.584 0.053 0.000 1.181 1024 A CA 1.943 54.003 52.037 0.038 0.000 0.627 1024 A CB -0.992 18.029 19.000 0.035 0.000 0.818 1024 A HN 0.785 8.935 8.150 -0.000 0.000 0.445 1025 H N 0.044 119.108 119.070 -0.010 0.000 2.353 1025 H HA -0.056 4.500 4.556 -0.000 0.000 0.300 1025 H C 2.306 177.627 175.328 -0.012 0.000 1.090 1025 H CA 1.713 57.754 56.048 -0.011 0.000 1.327 1025 H CB -0.282 29.473 29.762 -0.011 0.000 1.383 1025 H HN 0.407 8.687 8.280 -0.000 0.000 0.508 1026 A N 1.667 124.558 122.820 0.118 0.000 1.865 1026 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 1026 A C 2.602 180.168 177.584 -0.029 0.000 1.191 1026 A CA 1.603 53.671 52.037 0.052 0.000 0.623 1026 A CB -1.151 17.883 19.000 0.057 0.000 0.826 1026 A HN 0.425 8.575 8.150 -0.000 0.000 0.444 1027 L N -0.152 121.059 121.223 -0.020 0.000 1.976 1027 L HA -0.270 4.070 4.340 -0.000 0.000 0.223 1027 L C 2.788 179.615 176.870 -0.071 0.000 1.081 1027 L CA 2.821 57.640 54.840 -0.035 0.000 0.784 1027 L CB -1.046 41.000 42.059 -0.022 0.000 0.896 1027 L HN 0.423 8.653 8.230 -0.000 0.000 0.438 1028 A N -1.390 121.367 122.820 -0.105 0.000 1.892 1028 A HA -0.215 4.104 4.320 -0.000 0.000 0.218 1028 A C 2.242 179.725 177.584 -0.169 0.000 1.188 1028 A CA 2.545 54.497 52.037 -0.142 0.000 0.631 1028 A CB -1.295 17.599 19.000 -0.178 0.000 0.822 1028 A HN 0.403 8.553 8.150 -0.000 0.000 0.447 1029 V N 0.649 120.428 119.914 -0.224 0.000 2.287 1029 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 1029 V C 2.204 178.239 176.094 -0.098 0.000 1.053 1029 V CA 2.304 64.499 62.300 -0.174 0.000 1.027 1029 V CB -0.905 30.826 31.823 -0.152 0.000 0.646 1029 V HN 0.518 8.708 8.190 -0.000 0.000 0.447 1030 D N 0.626 120.981 120.400 -0.074 0.000 2.097 1030 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 1030 D C 2.277 178.543 176.300 -0.058 0.000 0.984 1030 D CA 1.681 55.650 54.000 -0.051 0.000 0.826 1030 D CB -0.443 40.336 40.800 -0.034 0.000 0.973 1030 D HN 0.428 8.798 8.370 -0.000 0.000 0.460 1031 A N 1.071 123.852 122.820 -0.066 0.000 2.042 1031 A HA -0.256 4.063 4.320 -0.000 0.000 0.222 1031 A C 2.053 179.587 177.584 -0.084 0.000 1.167 1031 A CA 1.636 53.632 52.037 -0.068 0.000 0.649 1031 A CB -0.411 18.547 19.000 -0.070 0.000 0.809 1031 A HN 0.184 8.334 8.150 -0.000 0.000 0.457 1032 K N -1.042 119.302 120.400 -0.094 0.000 2.137 1032 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 1032 K C 1.872 178.424 176.600 -0.080 0.000 1.052 1032 K CA 0.750 56.974 56.287 -0.105 0.000 0.961 1032 K CB -0.144 32.291 32.500 -0.109 0.000 0.741 1032 K HN 0.420 8.670 8.250 -0.000 0.000 0.452 1033 N N 1.495 120.158 118.700 -0.061 0.000 2.331 1033 N HA -0.126 4.614 4.740 -0.000 0.000 0.180 1033 N C 1.826 177.313 175.510 -0.037 0.000 1.019 1033 N CA 0.569 53.593 53.050 -0.042 0.000 0.881 1033 N CB 0.113 38.581 38.487 -0.032 0.000 0.972 1033 N HN 0.072 8.452 8.380 -0.000 0.000 0.435 1034 L N 1.455 122.652 121.223 -0.043 0.000 1.989 1034 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 1034 L C 2.269 179.117 176.870 -0.036 0.000 1.071 1034 L CA 1.415 56.233 54.840 -0.036 0.000 0.749 1034 L CB -0.953 41.081 42.059 -0.041 0.000 0.890 1034 L HN 0.169 8.399 8.230 -0.000 0.000 0.431 1035 L N -0.581 120.609 121.223 -0.054 0.000 2.127 1035 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 1035 L C 2.316 179.168 176.870 -0.029 0.000 1.089 1035 L CA 1.950 56.757 54.840 -0.054 0.000 0.757 1035 L CB -0.663 41.327 42.059 -0.116 0.000 0.899 1035 L HN 0.528 8.758 8.230 -0.000 0.000 0.434 1036 D N -0.678 119.704 120.400 -0.030 0.000 2.144 1036 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 1036 D C 2.045 178.345 176.300 -0.000 0.000 0.984 1036 D CA 1.647 55.641 54.000 -0.011 0.000 0.834 1036 D CB 0.181 40.972 40.800 -0.014 0.000 0.955 1036 D HN 0.290 8.660 8.370 -0.000 0.000 0.465 1037 V N 1.573 121.485 119.914 -0.004 0.000 2.223 1037 V HA -0.231 3.889 4.120 -0.000 0.000 0.244 1037 V C 2.792 178.892 176.094 0.010 0.000 1.045 1037 V CA 1.333 63.635 62.300 0.004 0.000 1.000 1037 V CB -0.579 31.245 31.823 0.001 0.000 0.635 1037 V HN 0.225 8.415 8.190 -0.000 0.000 0.445 1038 I N 0.422 120.995 120.570 0.005 0.000 2.381 1038 I HA -0.297 3.873 4.170 -0.000 0.000 0.255 1038 I C 2.198 178.329 176.117 0.022 0.000 1.140 1038 I CA 1.650 62.956 61.300 0.010 0.000 1.404 1038 I CB -0.527 37.474 38.000 0.002 0.000 1.075 1038 I HN 0.383 8.593 8.210 -0.000 0.000 0.433 1039 D N 0.059 120.474 120.400 0.025 0.000 2.137 1039 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 1039 D C 2.301 178.618 176.300 0.029 0.000 0.970 1039 D CA 0.820 54.841 54.000 0.036 0.000 0.837 1039 D CB -0.137 40.689 40.800 0.044 0.000 0.981 1039 D HN 0.202 8.572 8.370 -0.000 0.000 0.475 1040 Q N 0.727 120.541 119.800 0.023 0.000 2.061 1040 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 1040 Q C 2.170 178.185 176.000 0.024 0.000 0.984 1040 Q CA 1.399 57.214 55.803 0.021 0.000 0.846 1040 Q CB -0.775 27.973 28.738 0.017 0.000 0.902 1040 Q HN 0.242 8.512 8.270 -0.000 0.000 0.421 1041 A N 1.169 124.006 122.820 0.029 0.000 1.859 1041 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 1041 A C 2.184 179.788 177.584 0.034 0.000 1.198 1041 A CA 2.021 54.080 52.037 0.037 0.000 0.629 1041 A CB -0.688 18.341 19.000 0.049 0.000 0.830 1041 A HN 0.359 8.509 8.150 -0.000 0.000 0.446 1042 R N -0.632 119.888 120.500 0.032 0.000 2.119 1042 R HA -0.154 4.186 4.340 -0.000 0.000 0.246 1042 R C 2.105 178.420 176.300 0.024 0.000 1.146 1042 R CA 1.745 57.862 56.100 0.029 0.000 0.962 1042 R CB -0.583 29.734 30.300 0.029 0.000 0.863 1042 R HN 0.562 8.832 8.270 -0.000 0.000 0.442 1043 L N 0.421 121.658 121.223 0.023 0.000 2.093 1043 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 1043 L C 2.605 179.485 176.870 0.017 0.000 1.085 1043 L CA 1.317 56.168 54.840 0.019 0.000 0.755 1043 L CB -0.454 41.615 42.059 0.018 0.000 0.904 1043 L HN 0.229 8.459 8.230 -0.000 0.000 0.435 1044 K N 0.637 121.048 120.400 0.019 0.000 1.973 1044 K HA -0.262 4.058 4.320 -0.000 0.000 0.212 1044 K C 2.251 178.860 176.600 0.015 0.000 1.047 1044 K CA 1.866 58.163 56.287 0.016 0.000 0.937 1044 K CB -0.204 32.307 32.500 0.018 0.000 0.721 1044 K HN 0.101 8.351 8.250 -0.000 0.000 0.440 1045 M N 1.000 120.612 119.600 0.020 0.000 2.192 1045 M HA -0.190 4.290 4.480 -0.000 0.000 0.256 1045 M C 0.803 177.111 176.300 0.014 0.000 1.076 1045 M CA 1.532 56.843 55.300 0.018 0.000 1.075 1045 M CB -0.093 32.523 32.600 0.026 0.000 1.368 1045 M HN 0.161 8.451 8.290 -0.000 0.000 0.406 1046 L N 1.091 122.322 121.223 0.013 0.000 2.930 1046 L HA 0.100 4.440 4.340 -0.000 0.000 0.250 1046 L C 0.919 177.793 176.870 0.008 0.000 1.320 1046 L CA -0.453 54.394 54.840 0.010 0.000 1.163 1046 L CB -1.236 40.829 42.059 0.010 0.000 1.542 1046 L HN 0.363 8.593 8.230 -0.000 0.000 0.428 1047 G N 0.710 109.514 108.800 0.007 0.000 3.090 1047 G HA2 0.240 4.200 3.960 -0.000 0.000 0.259 1047 G HA3 0.240 4.200 3.960 -0.000 0.000 0.259 1047 G C 0.173 175.075 174.900 0.004 0.000 0.797 1047 G CA 0.024 45.127 45.100 0.005 0.000 2.032 1047 G HN 0.493 8.783 8.290 -0.000 0.000 0.614 1048 Q N 0.000 119.802 119.800 0.004 0.000 2.315 1048 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1048 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 1048 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 1048 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481