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 2rqb_1_A DATA FIRST_RESID 891 DATA SEQUENCE GPLGSYKNNP SLITFLCKNc SVLACSGEDI HVIEKMHHVN MTPEFKELYI DATA SEQUENCE VRENKALQKK CADYQINGEI ICKcGQAWGT MMVHKGLDLP CLKIRNFVVV DATA SEQUENCE FKNNSTKKQY KKWVELPITF PNLDYSECCL FSDED 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 891 G HA2 0.000 nan 3.960 nan 0.000 0.244 891 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 891 G C 0.000 174.895 174.900 -0.008 0.000 0.946 891 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 892 P HA 0.093 4.505 4.420 -0.014 0.000 0.211 892 P C -0.414 176.870 177.300 -0.026 0.000 1.191 892 P CA -0.195 62.893 63.100 -0.020 0.000 0.909 892 P CB 0.630 32.312 31.700 -0.030 0.000 0.770 893 L N -1.941 119.262 121.223 -0.034 0.000 3.762 893 L HA -0.191 4.122 4.340 -0.045 0.000 0.460 893 L C 0.192 177.028 176.870 -0.056 0.000 1.255 893 L CA 0.146 54.961 54.840 -0.041 0.000 0.783 893 L CB -2.379 39.661 42.059 -0.031 0.000 1.600 893 L HN -0.123 8.087 8.230 -0.033 0.000 0.862 894 G N -1.626 107.132 108.800 -0.070 0.000 2.705 894 G HA2 0.414 4.322 3.960 -0.086 0.000 0.299 894 G HA3 0.414 4.329 3.960 -0.075 0.000 0.299 894 G C -1.279 173.520 174.900 -0.169 0.000 1.315 894 G CA -0.263 44.780 45.100 -0.095 0.000 1.045 894 G HN -0.257 7.993 8.290 -0.066 0.000 0.517 895 S N -1.619 113.922 115.700 -0.265 0.000 3.200 895 S HA 0.166 4.374 4.470 -0.436 0.000 0.209 895 S C -0.266 174.017 174.600 -0.528 0.000 0.869 895 S CA 0.046 57.903 58.200 -0.571 0.000 0.820 895 S CB 0.754 63.370 63.200 -0.973 0.000 0.834 895 S HN 0.583 8.767 8.310 -0.209 0.000 0.622 896 Y N 0.205 120.510 120.300 0.009 0.000 2.587 896 Y HA 0.282 4.837 4.550 0.008 0.000 0.337 896 Y C -1.451 174.465 175.900 0.026 0.000 1.065 896 Y CA -0.842 57.267 58.100 0.015 0.000 1.126 896 Y CB 1.299 39.770 38.460 0.020 0.000 1.279 896 Y HN -0.630 7.454 8.280 -0.327 0.000 0.489 897 K N 0.192 120.712 120.400 0.199 0.000 2.533 897 K HA 0.082 4.511 4.320 0.182 0.000 0.202 897 K C -0.933 175.797 176.600 0.215 0.000 1.096 897 K CA -0.207 56.178 56.287 0.163 0.000 1.056 897 K CB 1.080 33.592 32.500 0.019 0.000 0.890 897 K HN 0.103 8.479 8.250 0.210 0.000 0.552 898 N N -1.230 117.579 118.700 0.182 0.000 2.322 898 N HA -0.041 4.811 4.740 0.187 0.000 0.216 898 N C -1.374 174.205 175.510 0.115 0.000 1.144 898 N CA 0.038 53.178 53.050 0.150 0.000 0.830 898 N CB 0.504 39.046 38.487 0.093 0.000 1.034 898 N HN -0.125 8.371 8.380 0.194 0.000 0.484 899 N N 0.079 118.853 118.700 0.123 0.000 2.408 899 N HA 0.330 5.079 4.740 0.014 0.000 0.280 899 N C -1.046 174.474 175.510 0.018 0.000 1.002 899 N CA -2.736 50.346 53.050 0.052 0.000 0.907 899 N CB 1.981 40.505 38.487 0.063 0.000 1.161 899 N HN -0.187 8.192 8.380 0.168 0.102 0.488 900 P HA 0.076 4.413 4.420 -0.139 0.000 0.242 900 P C -0.100 177.074 177.300 -0.211 0.000 1.197 900 P CA 0.901 63.865 63.100 -0.227 0.000 0.765 900 P CB -0.063 31.297 31.700 -0.568 0.000 0.936 901 S N -1.272 114.352 115.700 -0.126 0.000 2.446 901 S HA -0.143 4.232 4.470 -0.158 0.000 0.225 901 S C 0.613 175.181 174.600 -0.053 0.000 1.016 901 S CA 2.517 60.654 58.200 -0.106 0.000 0.943 901 S CB -0.003 63.154 63.200 -0.071 0.000 0.786 901 S HN -0.531 7.853 8.310 -0.083 -0.124 0.508 902 L N -2.330 118.894 121.223 0.002 0.000 2.375 902 L HA 0.004 4.367 4.340 0.039 0.000 0.215 902 L C -0.033 176.867 176.870 0.049 0.000 1.108 902 L CA 0.644 55.519 54.840 0.059 0.000 0.830 902 L CB 0.590 42.728 42.059 0.132 0.000 0.959 902 L HN -0.771 7.347 8.230 0.018 0.123 0.457 903 I N -7.009 113.554 120.570 -0.012 0.000 2.664 903 I HA 0.891 5.227 4.170 -0.132 -0.244 0.308 903 I C -0.628 175.417 176.117 -0.119 0.000 0.984 903 I CA -1.835 59.401 61.300 -0.105 0.000 1.213 903 I CB 2.565 40.459 38.000 -0.177 0.000 1.379 903 I HN -0.923 7.153 8.210 -0.022 0.121 0.501 904 T N 1.000 115.518 114.554 -0.061 0.000 2.843 904 T HA 0.227 4.379 4.350 -0.330 0.000 0.302 904 T C -1.568 173.291 174.700 0.265 0.000 1.232 904 T CA -0.923 61.134 62.100 -0.073 0.000 1.009 904 T CB 3.148 71.979 68.868 -0.061 0.000 1.254 904 T HN -0.336 7.878 8.240 -0.044 0.000 0.504 905 F N 0.792 120.755 119.950 0.022 0.000 2.404 905 F HA 1.070 5.905 4.527 0.103 -0.247 0.339 905 F C -0.165 175.741 175.800 0.178 0.000 1.105 905 F CA -3.347 54.714 58.000 0.103 0.000 1.087 905 F CB 0.943 39.962 39.000 0.031 0.000 1.143 905 F HN 0.740 8.870 8.300 -0.104 0.107 0.491 906 L N -1.791 119.688 121.223 0.428 0.000 2.250 906 L HA 0.531 5.240 4.340 0.246 -0.222 0.252 906 L C -0.811 176.126 176.870 0.112 0.000 1.054 906 L CA -2.357 52.636 54.840 0.255 0.000 0.856 906 L CB 4.217 46.375 42.059 0.166 0.000 1.443 906 L HN 0.150 8.714 8.230 0.423 -0.080 0.427 907 C N -0.033 119.309 119.300 0.070 0.000 2.325 907 C HA 0.203 4.520 4.460 -0.238 0.000 0.347 907 C C 1.340 176.341 174.990 0.018 0.000 1.263 907 C CA -0.775 58.266 59.018 0.038 0.000 1.806 907 C CB -1.035 26.882 27.740 0.295 0.000 2.405 907 C HN 0.305 8.621 8.230 0.143 -0.001 0.537 908 K N 9.247 129.627 120.400 -0.034 0.000 2.001 908 K HA -0.392 3.934 4.320 0.010 0.000 0.214 908 K C 0.782 177.384 176.600 0.005 0.000 1.050 908 K CA 2.985 59.270 56.287 -0.003 0.000 0.934 908 K CB 0.002 32.498 32.500 -0.007 0.000 0.718 908 K HN 0.473 8.553 8.250 -0.116 0.101 0.443 909 N N -2.878 115.820 118.700 -0.004 0.000 2.021 909 N HA -0.219 4.514 4.740 -0.011 0.000 0.198 909 N C 0.484 175.995 175.510 0.002 0.000 1.041 909 N CA 2.381 55.425 53.050 -0.011 0.000 0.862 909 N CB -0.131 38.335 38.487 -0.036 0.000 1.048 909 N HN 0.260 8.634 8.380 -0.011 0.000 0.427 910 c N -3.033 115.577 118.600 0.018 0.000 4.528 910 c HA 0.017 4.598 4.570 0.020 0.000 0.143 910 c C -1.268 172.852 174.090 0.050 0.000 2.209 910 c CA -0.384 55.964 56.329 0.032 0.000 1.389 910 c CB 1.422 43.955 42.510 0.039 0.000 2.055 910 c HN -0.562 7.684 8.230 0.026 0.000 0.408 911 S N -2.751 112.997 115.700 0.081 0.000 4.683 911 S HA -0.032 4.693 4.470 0.091 -0.201 0.038 911 S C -1.892 172.776 174.600 0.113 0.000 0.861 911 S CA -0.334 57.919 58.200 0.089 0.000 0.890 911 S CB 0.333 63.573 63.200 0.066 0.000 0.366 911 S HN -0.054 8.318 8.310 0.104 0.000 0.802 912 V N -0.828 119.180 119.914 0.156 0.000 2.465 912 V HA 0.120 4.318 4.120 0.131 0.000 0.279 912 V C -0.792 175.421 176.094 0.198 0.000 1.045 912 V CA -1.627 60.777 62.300 0.173 0.000 0.938 912 V CB 1.051 32.994 31.823 0.201 0.000 0.986 912 V HN -0.478 7.824 8.190 0.187 0.000 0.467 913 L N 8.227 129.543 121.223 0.155 0.000 2.638 913 L HA -0.134 4.536 4.340 0.160 -0.235 0.273 913 L C -0.472 176.502 176.870 0.173 0.000 1.147 913 L CA 0.521 55.448 54.840 0.144 0.000 0.941 913 L CB -1.706 40.406 42.059 0.089 0.000 1.251 913 L HN 0.446 8.752 8.230 0.126 0.000 0.479 914 A N 6.349 129.286 122.820 0.196 0.000 1.943 914 A HA 0.126 4.605 4.320 0.265 0.000 0.213 914 A C -0.901 176.814 177.584 0.219 0.000 1.181 914 A CA 1.124 53.289 52.037 0.213 0.000 0.653 914 A CB 1.631 20.637 19.000 0.010 0.000 0.833 914 A HN 0.366 8.654 8.150 0.229 0.000 0.451 915 C N -7.633 111.712 119.300 0.075 0.000 3.176 915 C HA 0.106 4.529 4.460 -0.061 0.000 0.343 915 C C -2.517 172.246 174.990 -0.379 0.000 1.332 915 C CA -1.044 57.907 59.018 -0.112 0.000 1.200 915 C CB 2.040 29.677 27.740 -0.172 0.000 1.440 915 C HN -0.692 7.600 8.230 0.103 0.000 0.458 916 S N -0.831 114.563 115.700 -0.509 0.000 2.638 916 S HA 0.212 4.241 4.470 -0.736 0.000 0.298 916 S C 0.826 174.806 174.600 -1.034 0.000 1.111 916 S CA -0.291 57.495 58.200 -0.690 0.000 1.027 916 S CB 1.170 64.141 63.200 -0.382 0.000 1.064 916 S HN 0.175 8.252 8.310 -0.387 0.000 0.525 917 G N 2.088 110.246 108.800 -1.071 0.000 2.446 917 G HA2 -0.294 3.094 3.960 -0.954 0.000 0.217 917 G HA3 -0.294 3.244 3.960 -0.705 0.000 0.217 917 G C 0.579 175.014 174.900 -0.774 0.000 1.168 917 G CA 2.347 46.892 45.100 -0.925 0.000 0.771 917 G HN 0.355 8.154 8.290 -0.818 0.000 0.551 918 E N -1.612 118.249 120.200 -0.565 0.000 2.268 918 E HA -0.241 3.831 4.350 -0.462 0.000 0.195 918 E C 0.329 176.680 176.600 -0.415 0.000 0.995 918 E CA 1.592 57.733 56.400 -0.432 0.000 0.836 918 E CB -0.430 29.096 29.700 -0.290 0.000 0.763 918 E HN -0.655 7.413 8.360 -0.487 0.000 0.491 919 D N -0.766 119.374 120.400 -0.434 0.000 2.538 919 D HA 0.124 4.556 4.640 -0.346 0.000 0.234 919 D C -1.484 174.557 176.300 -0.432 0.000 1.191 919 D CA -0.596 53.176 54.000 -0.380 0.000 0.828 919 D CB 0.130 40.753 40.800 -0.295 0.000 0.981 919 D HN -0.525 7.390 8.370 -0.486 0.164 0.490 920 I N -3.297 116.980 120.570 -0.489 0.000 2.828 920 I HA 0.179 4.139 4.170 -0.350 0.000 0.302 920 I C -1.495 174.395 176.117 -0.379 0.000 1.101 920 I CA -1.784 59.289 61.300 -0.379 0.000 1.031 920 I CB 3.946 41.816 38.000 -0.216 0.000 1.231 920 I HN -0.686 7.110 8.210 -0.517 0.104 0.427 921 H N 2.567 121.586 119.070 -0.084 0.000 2.670 921 H HA 0.314 4.853 4.556 -0.028 0.000 0.361 921 H C -1.589 173.729 175.328 -0.016 0.000 1.169 921 H CA -1.562 54.463 56.048 -0.038 0.000 1.198 921 H CB 3.885 33.627 29.762 -0.034 0.000 1.700 921 H HN -0.133 8.099 8.280 -0.079 0.000 0.542 922 V N 0.236 120.252 119.914 0.169 0.000 2.815 922 V HA 0.161 4.300 4.120 0.031 0.000 0.314 922 V C -1.591 174.534 176.094 0.052 0.000 1.064 922 V CA -0.811 61.536 62.300 0.079 0.000 0.952 922 V CB 3.633 35.509 31.823 0.089 0.000 1.020 922 V HN 0.309 8.622 8.190 0.204 0.000 0.439 923 I N 3.191 123.778 120.570 0.028 0.000 2.448 923 I HA 0.331 4.513 4.170 0.021 0.000 0.281 923 I C -0.257 175.854 176.117 -0.011 0.000 1.027 923 I CA -2.181 59.139 61.300 0.033 0.000 1.111 923 I CB 0.676 38.740 38.000 0.107 0.000 1.236 923 I HN 0.399 8.615 8.210 0.010 0.000 0.452 924 E N 7.511 127.695 120.200 -0.028 0.000 2.805 924 E HA -0.470 3.854 4.350 -0.043 0.000 0.266 924 E C -1.134 175.430 176.600 -0.060 0.000 1.092 924 E CA 1.357 57.727 56.400 -0.050 0.000 0.781 924 E CB -1.264 28.397 29.700 -0.065 0.000 1.379 924 E HN 0.884 9.228 8.360 -0.026 0.000 0.433 925 K N -7.919 112.457 120.400 -0.041 0.000 3.048 925 K HA -0.420 3.881 4.320 -0.032 0.000 0.274 925 K C -0.124 176.436 176.600 -0.067 0.000 1.098 925 K CA 1.597 57.859 56.287 -0.041 0.000 0.807 925 K CB -2.679 29.805 32.500 -0.028 0.000 1.217 925 K HN 0.172 8.366 8.250 -0.022 0.043 0.477 926 M N -6.162 113.366 119.600 -0.120 0.000 2.669 926 M HA 0.029 4.426 4.480 -0.138 0.000 0.248 926 M C 0.110 176.245 176.300 -0.274 0.000 1.382 926 M CA 1.505 56.669 55.300 -0.228 0.000 1.158 926 M CB 2.606 34.981 32.600 -0.374 0.000 1.371 926 M HN 0.004 8.068 8.290 -0.116 0.155 0.540 927 H N 0.563 119.558 119.070 -0.124 0.000 2.529 927 H HA 0.380 4.672 4.556 -0.439 0.000 0.348 927 H C -1.888 173.272 175.328 -0.279 0.000 1.079 927 H CA -1.370 54.507 56.048 -0.285 0.000 1.198 927 H CB 3.159 32.772 29.762 -0.248 0.000 1.521 927 H HN -0.060 8.159 8.280 -0.102 0.000 0.514 928 H N 2.474 121.480 119.070 -0.106 0.000 2.641 928 H HA 0.247 4.620 4.556 -0.304 0.000 0.295 928 H C -1.224 173.928 175.328 -0.292 0.000 1.070 928 H CA -1.698 54.138 56.048 -0.353 0.000 1.257 928 H CB -0.826 28.420 29.762 -0.861 0.000 1.393 928 H HN 0.474 7.991 8.280 -1.273 0.000 0.464 929 V N -0.986 118.839 119.914 -0.148 0.000 2.495 929 V HA 0.383 4.543 4.120 -0.160 -0.136 0.298 929 V C -1.668 174.342 176.094 -0.140 0.000 1.031 929 V CA -2.074 60.147 62.300 -0.132 0.000 0.871 929 V CB 1.990 33.771 31.823 -0.070 0.000 0.988 929 V HN -0.429 7.704 8.190 -0.096 0.000 0.432 930 N N 5.508 124.090 118.700 -0.197 0.000 2.558 930 N HA 0.164 4.759 4.740 -0.241 0.000 0.233 930 N C -0.611 174.827 175.510 -0.120 0.000 1.038 930 N CA -1.211 51.684 53.050 -0.259 0.000 0.934 930 N CB 0.517 38.671 38.487 -0.556 0.000 1.175 930 N HN 0.395 8.549 8.380 -0.196 0.108 0.512 931 M N 5.641 125.229 119.600 -0.020 0.000 3.435 931 M HA 0.079 4.596 4.480 0.061 0.000 0.205 931 M C -0.497 175.841 176.300 0.064 0.000 1.324 931 M CA -1.339 54.003 55.300 0.071 0.000 1.455 931 M CB -2.644 30.072 32.600 0.194 0.000 1.240 931 M HN 0.003 8.293 8.290 -0.000 0.000 0.477 932 T N 3.814 118.392 114.554 0.041 0.000 2.758 932 T HA 0.423 4.812 4.350 0.065 0.000 0.285 932 T C -1.231 173.598 174.700 0.216 0.000 0.981 932 T CA -2.649 59.507 62.100 0.093 0.000 0.965 932 T CB 0.303 69.195 68.868 0.038 0.000 0.927 932 T HN 0.255 8.733 8.240 -0.000 -0.239 0.448 933 P HA -0.050 4.475 4.420 0.176 0.000 0.217 933 P C 1.197 178.594 177.300 0.161 0.000 1.154 933 P CA 1.609 64.801 63.100 0.153 0.000 0.841 933 P CB 0.515 32.271 31.700 0.094 0.000 0.788 934 E N -0.330 119.957 120.200 0.145 0.000 2.209 934 E HA -0.307 4.093 4.350 0.083 0.000 0.196 934 E C 1.734 178.445 176.600 0.186 0.000 0.993 934 E CA 2.565 59.041 56.400 0.127 0.000 0.819 934 E CB -1.676 28.084 29.700 0.101 0.000 0.745 934 E HN 0.384 8.819 8.360 0.125 0.000 0.477 935 F N 1.429 121.455 119.950 0.127 0.000 2.365 935 F HA -0.214 4.442 4.527 0.215 0.000 0.300 935 F C 0.948 176.939 175.800 0.318 0.000 1.090 935 F CA 1.429 59.565 58.000 0.227 0.000 1.408 935 F CB 0.050 39.181 39.000 0.219 0.000 1.060 935 F HN -0.028 8.392 8.300 0.398 0.118 0.534 936 K N -0.987 119.524 120.400 0.186 0.000 2.360 936 K HA -0.277 3.859 4.320 -0.306 0.000 0.201 936 K C 0.739 177.081 176.600 -0.430 0.000 1.046 936 K CA 2.476 58.676 56.287 -0.145 0.000 0.945 936 K CB -0.641 31.885 32.500 0.044 0.000 0.750 936 K HN -0.033 8.205 8.250 0.270 0.173 0.464 937 E N -2.944 117.139 120.200 -0.195 0.000 2.501 937 E HA 0.067 4.276 4.350 -0.235 0.000 0.201 937 E C 0.109 176.637 176.600 -0.120 0.000 1.016 937 E CA -0.072 56.229 56.400 -0.165 0.000 0.920 937 E CB 0.210 29.870 29.700 -0.066 0.000 1.023 937 E HN -0.391 7.754 8.360 -0.061 0.178 0.474 938 L N -3.177 117.972 121.223 -0.122 0.000 2.701 938 L HA 0.149 4.538 4.340 0.083 0.000 0.238 938 L C -1.059 175.883 176.870 0.119 0.000 1.106 938 L CA 0.388 55.278 54.840 0.083 0.000 0.898 938 L CB 1.593 43.800 42.059 0.247 0.000 1.188 938 L HN -0.162 7.723 8.230 -0.230 0.207 0.508 939 Y N -2.535 117.652 120.300 -0.189 0.000 2.536 939 Y HA 0.475 4.833 4.550 -0.495 -0.105 0.347 939 Y C -1.904 173.886 175.900 -0.183 0.000 1.000 939 Y CA -2.716 55.237 58.100 -0.245 0.000 1.051 939 Y CB 2.982 41.329 38.460 -0.188 0.000 1.259 939 Y HN -0.717 7.294 8.280 -0.447 0.000 0.468 940 I N 1.175 121.779 120.570 0.055 0.000 2.545 940 I HA 0.270 4.344 4.170 -0.160 0.000 0.292 940 I C -1.544 174.688 176.117 0.191 0.000 1.040 940 I CA -1.420 59.879 61.300 -0.002 0.000 1.068 940 I CB 3.577 41.514 38.000 -0.105 0.000 1.251 940 I HN 0.767 8.986 8.210 0.014 0.000 0.424 941 V N 4.610 124.641 119.914 0.195 0.000 2.427 941 V HA 0.191 4.573 4.120 0.174 -0.157 0.286 941 V C -0.158 175.981 176.094 0.075 0.000 1.034 941 V CA -0.981 61.427 62.300 0.179 0.000 0.893 941 V CB 1.179 33.148 31.823 0.243 0.000 0.982 941 V HN 0.303 8.564 8.190 0.118 0.000 0.452 942 R N 6.782 127.313 120.500 0.052 0.000 2.532 942 R HA 0.286 4.636 4.340 0.017 0.000 0.295 942 R C -1.080 175.236 176.300 0.027 0.000 0.968 942 R CA -2.484 53.630 56.100 0.024 0.000 0.916 942 R CB 1.885 32.189 30.300 0.008 0.000 1.124 942 R HN -0.214 8.091 8.270 0.058 0.000 0.463 943 E N 3.868 124.079 120.200 0.018 0.000 2.161 943 E HA -0.249 4.115 4.350 0.023 0.000 0.263 943 E C -0.544 176.065 176.600 0.015 0.000 1.185 943 E CA 0.881 57.292 56.400 0.017 0.000 0.938 943 E CB -0.132 29.575 29.700 0.012 0.000 1.023 943 E HN 0.282 8.649 8.360 0.012 0.000 0.433 944 N N 6.014 124.725 118.700 0.019 0.000 2.452 944 N HA 0.035 4.783 4.740 0.013 0.000 0.277 944 N C -1.493 174.029 175.510 0.019 0.000 1.078 944 N CA -0.136 52.924 53.050 0.017 0.000 0.947 944 N CB 2.170 40.667 38.487 0.017 0.000 1.655 944 N HN -0.330 8.064 8.380 0.024 0.000 0.490 945 K N 1.760 122.169 120.400 0.016 0.000 2.367 945 K HA 0.115 4.446 4.320 0.019 0.000 0.194 945 K C 0.028 176.638 176.600 0.017 0.000 1.027 945 K CA 0.060 56.357 56.287 0.017 0.000 1.075 945 K CB -0.050 32.458 32.500 0.014 0.000 0.845 945 K HN 0.239 8.497 8.250 0.013 0.000 0.529 946 A N -0.494 122.335 122.820 0.016 0.000 2.178 946 A HA -0.153 4.176 4.320 0.015 0.000 0.218 946 A C 0.592 178.187 177.584 0.019 0.000 1.157 946 A CA 2.190 54.237 52.037 0.016 0.000 0.689 946 A CB -0.419 18.590 19.000 0.014 0.000 0.787 946 A HN -0.486 7.843 8.150 0.015 -0.170 0.465 947 L N -2.520 118.716 121.223 0.022 0.000 2.546 947 L HA 0.063 4.417 4.340 0.024 0.000 0.185 947 L C 1.209 178.093 176.870 0.024 0.000 1.247 947 L CA 0.404 55.259 54.840 0.024 0.000 0.848 947 L CB -0.245 41.831 42.059 0.028 0.000 1.133 947 L HN -0.548 7.637 8.230 0.022 0.058 0.504 948 Q N -1.060 118.755 119.800 0.025 0.000 2.540 948 Q HA -0.232 4.125 4.340 0.028 0.000 0.256 948 Q C -1.225 174.790 176.000 0.025 0.000 1.084 948 Q CA 0.540 56.359 55.803 0.027 0.000 0.956 948 Q CB 0.470 29.225 28.738 0.028 0.000 1.303 948 Q HN -0.131 8.154 8.270 0.026 0.000 0.509 949 K N -1.340 119.076 120.400 0.028 0.000 2.532 949 K HA 0.213 4.545 4.320 0.021 0.000 0.265 949 K C -0.790 175.824 176.600 0.023 0.000 0.948 949 K CA -1.545 54.756 56.287 0.025 0.000 0.842 949 K CB 2.574 35.090 32.500 0.027 0.000 1.392 949 K HN 0.024 8.294 8.250 0.033 0.000 0.436 950 K N 1.248 121.658 120.400 0.017 0.000 1.997 950 K HA -0.061 4.266 4.320 0.010 0.000 0.212 950 K C 0.827 177.433 176.600 0.011 0.000 1.033 950 K CA 1.838 58.132 56.287 0.011 0.000 0.950 950 K CB 0.089 32.594 32.500 0.008 0.000 0.751 950 K HN 0.196 8.455 8.250 0.016 0.000 0.444 951 C N 1.847 121.153 119.300 0.011 0.000 2.698 951 C HA -0.298 4.164 4.460 0.005 0.000 0.394 951 C C -0.934 174.067 174.990 0.017 0.000 1.358 951 C CA 1.063 60.087 59.018 0.010 0.000 1.428 951 C CB -1.730 26.016 27.740 0.011 0.000 2.259 951 C HN -0.117 8.119 8.230 0.011 0.000 0.614 952 A N 6.159 128.987 122.820 0.013 0.000 2.410 952 A HA 0.073 4.412 4.320 0.031 0.000 0.300 952 A C -2.136 175.447 177.584 -0.002 0.000 1.077 952 A CA 0.071 52.123 52.037 0.026 0.000 0.610 952 A CB 1.223 20.253 19.000 0.050 0.000 1.371 952 A HN -0.305 7.846 8.150 0.003 0.000 0.510 953 D N -2.218 118.180 120.400 -0.004 0.000 2.455 953 D HA 0.086 4.660 4.640 -0.111 0.000 0.228 953 D C -0.954 175.219 176.300 -0.212 0.000 1.070 953 D CA 1.015 54.943 54.000 -0.120 0.000 0.881 953 D CB 0.620 41.322 40.800 -0.164 0.000 1.087 953 D HN 0.121 8.524 8.370 0.055 0.000 0.498 954 Y N 0.563 120.859 120.300 -0.006 0.000 2.717 954 Y HA 0.166 4.809 4.550 -0.011 -0.100 0.329 954 Y C -0.562 175.324 175.900 -0.023 0.000 1.017 954 Y CA -1.336 56.753 58.100 -0.017 0.000 1.275 954 Y CB 0.126 38.564 38.460 -0.037 0.000 1.109 954 Y HN -0.607 7.778 8.280 0.174 0.000 0.511 955 Q N 3.834 123.690 119.800 0.093 0.000 2.289 955 Q HA 0.015 4.385 4.340 0.051 0.000 0.273 955 Q C -1.561 174.479 176.000 0.067 0.000 1.029 955 Q CA -0.342 55.495 55.803 0.057 0.000 0.896 955 Q CB 0.643 29.392 28.738 0.017 0.000 1.182 955 Q HN 0.044 8.336 8.270 0.037 0.000 0.385 956 I N 3.072 123.672 120.570 0.050 0.000 2.750 956 I HA 0.379 4.731 4.170 0.041 -0.157 0.308 956 I C -0.361 175.778 176.117 0.037 0.000 1.016 956 I CA -2.387 58.937 61.300 0.040 0.000 1.098 956 I CB 1.935 39.953 38.000 0.030 0.000 1.279 956 I HN 0.095 8.331 8.210 0.044 0.000 0.454 957 N N 0.859 119.584 118.700 0.042 0.000 2.415 957 N HA 0.116 4.881 4.740 0.041 0.000 0.174 957 N C -0.516 175.022 175.510 0.047 0.000 1.048 957 N CA 1.628 54.707 53.050 0.048 0.000 0.895 957 N CB 3.084 41.612 38.487 0.068 0.000 1.036 957 N HN 0.225 8.629 8.380 0.041 0.000 0.449 958 G N -2.985 105.841 108.800 0.045 0.000 2.534 958 G HA2 -0.055 4.046 3.960 0.035 0.000 0.142 958 G HA3 -0.055 3.933 3.960 0.046 0.000 0.142 958 G C -3.069 171.858 174.900 0.044 0.000 1.178 958 G CA -0.102 45.023 45.100 0.042 0.000 1.037 958 G HN -0.897 7.418 8.290 0.041 0.000 0.474 959 E N 0.675 120.905 120.200 0.049 0.000 2.191 959 E HA 0.498 4.883 4.350 0.059 0.000 0.263 959 E C -1.394 175.248 176.600 0.070 0.000 0.881 959 E CA -1.856 54.578 56.400 0.056 0.000 0.757 959 E CB 2.844 32.573 29.700 0.048 0.000 1.147 959 E HN -0.111 8.278 8.360 0.048 0.000 0.414 960 I N 1.234 121.855 120.570 0.085 0.000 2.529 960 I HA 0.289 4.690 4.170 0.140 -0.147 0.284 960 I C -1.053 175.129 176.117 0.108 0.000 1.082 960 I CA -0.120 61.245 61.300 0.109 0.000 1.406 960 I CB 0.231 38.235 38.000 0.006 0.000 1.405 960 I HN 0.273 8.535 8.210 0.087 0.000 0.548 961 I N -0.618 119.947 120.570 -0.008 0.000 2.686 961 I HA 0.847 5.084 4.170 -0.272 -0.231 0.295 961 I C 0.040 175.759 176.117 -0.662 0.000 1.114 961 I CA -2.823 58.318 61.300 -0.265 0.000 1.038 961 I CB 3.296 41.193 38.000 -0.172 0.000 1.238 961 I HN 0.424 8.666 8.210 0.053 0.000 0.420 962 C N 3.398 121.909 119.300 -1.315 0.000 2.876 962 C HA 0.333 3.297 4.460 -2.493 0.000 0.284 962 C C 1.617 176.191 174.990 -0.693 0.000 1.458 962 C CA -0.263 57.749 59.018 -1.676 0.000 2.113 962 C CB 1.820 28.649 27.740 -1.519 0.000 2.154 962 C HN 0.450 7.855 8.230 -1.274 0.061 0.694 963 K N -0.308 119.815 120.400 -0.461 0.000 2.009 963 K HA -0.205 3.980 4.320 -0.225 0.000 0.210 963 K C 1.346 177.830 176.600 -0.195 0.000 1.049 963 K CA 1.942 58.087 56.287 -0.237 0.000 0.929 963 K CB -1.455 30.969 32.500 -0.127 0.000 0.714 963 K HN 0.302 8.295 8.250 -0.428 0.000 0.440 964 c N -3.947 114.544 118.600 -0.182 0.000 2.413 964 c HA -0.113 4.398 4.570 -0.098 0.000 0.276 964 c C 0.838 174.838 174.090 -0.149 0.000 1.248 964 c CA 0.126 56.376 56.329 -0.133 0.000 1.742 964 c CB -0.175 42.273 42.510 -0.103 0.000 2.017 964 c HN -0.377 7.741 8.230 -0.188 0.000 0.481 965 G N -1.237 107.430 108.800 -0.222 0.000 2.245 965 G HA2 -0.200 3.709 3.960 -0.217 0.000 0.116 965 G HA3 -0.200 3.679 3.960 -0.135 0.000 0.116 965 G C -1.941 172.844 174.900 -0.192 0.000 1.054 965 G CA -0.607 44.376 45.100 -0.195 0.000 0.728 965 G HN -0.425 7.589 8.290 -0.315 0.087 0.483 966 Q N 0.743 120.371 119.800 -0.286 0.000 2.322 966 Q HA 0.055 4.323 4.340 -0.121 0.000 0.256 966 Q C -0.473 175.407 176.000 -0.200 0.000 0.960 966 Q CA -2.323 53.354 55.803 -0.210 0.000 0.934 966 Q CB 0.730 29.363 28.738 -0.176 0.000 1.200 966 Q HN -0.811 7.250 8.270 -0.414 -0.039 0.435 967 A N 8.641 131.433 122.820 -0.048 0.000 2.517 967 A HA -0.201 4.336 4.320 0.038 -0.194 0.284 967 A C -0.672 177.051 177.584 0.233 0.000 1.195 967 A CA 0.657 52.730 52.037 0.059 0.000 0.873 967 A CB -0.934 18.106 19.000 0.066 0.000 1.055 967 A HN 0.666 8.795 8.150 -0.035 0.000 0.538 968 W N 4.658 126.050 121.300 0.153 0.000 2.467 968 W HA -0.199 4.616 4.660 0.259 0.000 0.275 968 W C -0.386 176.406 176.519 0.456 0.000 1.239 968 W CA 0.538 58.123 57.345 0.399 0.000 1.266 968 W CB 0.962 30.773 29.460 0.585 0.000 1.112 968 W HN 0.327 8.566 8.180 0.275 0.107 0.576 969 G N -4.915 104.164 108.800 0.464 0.000 2.419 969 G HA2 0.090 4.208 3.960 0.263 0.000 0.061 969 G HA3 0.090 4.476 3.960 0.322 -0.232 0.061 969 G C -2.004 173.006 174.900 0.182 0.000 0.907 969 G CA 0.178 45.460 45.100 0.303 0.000 1.174 969 G HN -0.614 7.885 8.290 0.375 0.016 0.468 970 T N -0.947 113.684 114.554 0.128 0.000 2.840 970 T HA 0.198 4.654 4.350 0.061 -0.069 0.317 970 T C -2.290 172.414 174.700 0.007 0.000 1.401 970 T CA -1.261 60.873 62.100 0.056 0.000 1.028 970 T CB 3.399 72.288 68.868 0.034 0.000 1.317 970 T HN 0.493 8.705 8.240 0.134 0.108 0.495 971 M N 3.217 122.813 119.600 -0.006 0.000 2.152 971 M HA 0.327 4.779 4.480 -0.047 0.000 0.354 971 M C -1.954 174.344 176.300 -0.004 0.000 1.173 971 M CA -1.453 53.835 55.300 -0.019 0.000 1.110 971 M CB 0.067 32.671 32.600 0.007 0.000 1.366 971 M HN 0.070 8.368 8.290 0.014 0.000 0.415 972 M N 6.586 126.168 119.600 -0.031 0.000 2.250 972 M HA 0.052 4.532 4.480 -0.000 0.000 0.344 972 M C -1.432 174.884 176.300 0.028 0.000 1.150 972 M CA 0.851 56.138 55.300 -0.023 0.000 1.147 972 M CB 1.662 34.185 32.600 -0.127 0.000 1.498 972 M HN 0.167 8.424 8.290 -0.056 0.000 0.461 973 V N -1.433 118.531 119.914 0.083 0.000 2.735 973 V HA 0.332 4.698 4.120 0.053 -0.214 0.310 973 V C -2.015 174.158 176.094 0.132 0.000 1.061 973 V CA -1.914 60.432 62.300 0.078 0.000 0.913 973 V CB 3.351 35.202 31.823 0.047 0.000 1.005 973 V HN 0.638 8.814 8.190 0.115 0.083 0.428 974 H N 4.628 123.670 119.070 -0.047 0.000 2.953 974 H HA 0.278 4.781 4.556 -0.088 0.000 0.290 974 H C -0.191 175.092 175.328 -0.074 0.000 1.113 974 H CA -0.886 55.104 56.048 -0.096 0.000 1.454 974 H CB 0.221 29.849 29.762 -0.223 0.000 1.525 974 H HN -0.274 8.049 8.280 0.093 0.013 0.505 975 K N 5.657 125.869 120.400 -0.314 0.000 3.209 975 K HA -0.389 3.818 4.320 -0.189 0.000 0.289 975 K C -1.004 175.556 176.600 -0.066 0.000 1.191 975 K CA 0.915 57.066 56.287 -0.226 0.000 0.851 975 K CB -1.431 30.872 32.500 -0.329 0.000 1.242 975 K HN 0.739 8.824 8.250 -0.276 0.000 0.480 976 G N -7.231 101.550 108.800 -0.032 0.000 2.168 976 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.197 976 G HA3 -0.224 3.729 3.960 -0.011 0.000 0.197 976 G C -0.352 174.551 174.900 0.004 0.000 0.997 976 G CA -0.611 44.484 45.100 -0.008 0.000 0.658 976 G HN 0.014 8.244 8.290 -0.034 0.040 0.513 977 L N 0.693 121.936 121.223 0.033 0.000 2.466 977 L HA 0.082 4.412 4.340 -0.017 0.000 0.257 977 L C -1.722 175.149 176.870 0.002 0.000 1.189 977 L CA -0.329 54.519 54.840 0.012 0.000 0.813 977 L CB 1.689 43.754 42.059 0.009 0.000 1.118 977 L HN -0.557 7.604 8.230 0.057 0.104 0.471 978 D N 0.677 121.071 120.400 -0.010 0.000 2.462 978 D HA 0.101 4.761 4.640 0.033 0.000 0.245 978 D C -1.925 174.379 176.300 0.007 0.000 1.122 978 D CA -1.317 52.697 54.000 0.024 0.000 0.864 978 D CB 0.439 41.276 40.800 0.061 0.000 1.098 978 D HN 0.040 8.393 8.370 -0.028 0.000 0.541 979 L N 1.492 122.707 121.223 -0.013 0.000 2.442 979 L HA 0.510 4.834 4.340 -0.027 0.000 0.261 979 L C -2.754 174.084 176.870 -0.053 0.000 1.000 979 L CA -2.142 52.671 54.840 -0.046 0.000 0.882 979 L CB 1.278 43.276 42.059 -0.101 0.000 1.207 979 L HN 0.680 8.906 8.230 -0.006 0.000 0.443 980 P HA 0.271 4.794 4.420 -0.052 -0.135 0.281 980 P C -0.875 176.374 177.300 -0.084 0.000 1.286 980 P CA -0.976 62.095 63.100 -0.049 0.000 0.772 980 P CB -0.010 31.701 31.700 0.019 0.000 0.862 981 C N 7.523 126.793 119.300 -0.050 0.000 2.225 981 C HA 0.368 4.986 4.460 -0.058 -0.193 0.328 981 C C -0.762 174.312 174.990 0.140 0.000 1.187 981 C CA -0.265 58.743 59.018 -0.016 0.000 1.665 981 C CB 0.523 28.196 27.740 -0.111 0.000 2.253 981 C HN 0.920 9.126 8.230 -0.041 0.000 0.497 982 L N 5.387 126.712 121.223 0.169 0.000 2.454 982 L HA 0.381 5.063 4.340 0.349 -0.133 0.256 982 L C -0.565 176.595 176.870 0.483 0.000 1.136 982 L CA -0.452 54.547 54.840 0.266 0.000 0.804 982 L CB 1.251 43.227 42.059 -0.138 0.000 1.181 982 L HN 0.433 8.685 8.230 0.038 0.000 0.469 983 K N -0.664 119.931 120.400 0.326 0.000 2.463 983 K HA 0.346 4.684 4.320 0.030 0.000 0.255 983 K C 1.308 177.757 176.600 -0.251 0.000 0.942 983 K CA -0.894 55.434 56.287 0.069 0.000 0.814 983 K CB 1.493 34.081 32.500 0.147 0.000 1.122 983 K HN 0.651 9.163 8.250 0.436 0.000 0.425 984 I N 4.075 124.027 120.570 -1.029 0.000 2.657 984 I HA -0.424 3.186 4.170 -0.933 0.000 0.261 984 I C 1.479 177.391 176.117 -0.343 0.000 1.212 984 I CA 3.508 64.219 61.300 -0.982 0.000 1.453 984 I CB -0.350 36.801 38.000 -1.414 0.000 1.092 984 I HN 0.729 7.992 8.210 -1.578 0.000 0.452 985 R N -2.514 117.849 120.500 -0.229 0.000 2.316 985 R HA -0.216 4.064 4.340 -0.100 0.000 0.202 985 R C -0.516 175.784 176.300 0.001 0.000 1.029 985 R CA 1.804 57.852 56.100 -0.088 0.000 1.018 985 R CB -0.935 29.331 30.300 -0.057 0.000 0.888 985 R HN -0.192 7.873 8.270 -0.269 0.044 0.471 986 N N -4.407 114.342 118.700 0.082 0.000 2.159 986 N HA 0.207 4.982 4.740 0.058 0.000 0.217 986 N C -1.822 173.711 175.510 0.040 0.000 1.223 986 N CA -0.106 53.016 53.050 0.120 0.000 0.896 986 N CB 2.813 41.441 38.487 0.236 0.000 1.064 986 N HN 0.369 8.617 8.380 0.112 0.199 0.518 987 F N -1.184 118.718 119.950 -0.079 0.000 2.712 987 F HA 0.611 5.346 4.527 0.026 -0.193 0.367 987 F C -1.102 174.636 175.800 -0.104 0.000 1.132 987 F CA -0.814 57.128 58.000 -0.097 0.000 1.066 987 F CB 4.041 42.882 39.000 -0.265 0.000 1.416 987 F HN -0.614 7.623 8.300 0.155 0.156 0.515 988 V N -3.648 116.362 119.914 0.161 0.000 3.130 988 V HA 0.257 4.417 4.120 0.067 0.000 0.310 988 V C -1.967 174.202 176.094 0.126 0.000 1.158 988 V CA -2.063 60.297 62.300 0.100 0.000 1.029 988 V CB 3.851 35.723 31.823 0.082 0.000 1.057 988 V HN -0.032 8.326 8.190 0.273 -0.005 0.436 989 V N 1.787 121.768 119.914 0.112 0.000 2.407 989 V HA 0.713 5.179 4.120 0.121 -0.273 0.291 989 V C -1.292 174.775 176.094 -0.045 0.000 1.018 989 V CA -1.746 60.588 62.300 0.057 0.000 0.842 989 V CB 1.974 33.824 31.823 0.045 0.000 0.996 989 V HN 0.644 8.906 8.190 0.120 0.000 0.426 990 V N 6.714 126.592 119.914 -0.060 0.000 2.384 990 V HA 0.285 4.530 4.120 0.031 -0.106 0.287 990 V C -0.848 175.195 176.094 -0.086 0.000 1.020 990 V CA -1.437 60.849 62.300 -0.023 0.000 0.850 990 V CB 2.612 34.466 31.823 0.051 0.000 0.987 990 V HN -0.118 8.066 8.190 -0.008 0.000 0.436 991 F N 7.873 127.888 119.950 0.108 0.000 2.412 991 F HA 0.095 4.779 4.527 0.093 -0.101 0.348 991 F C -0.187 175.650 175.800 0.060 0.000 1.102 991 F CA 0.640 58.693 58.000 0.089 0.000 1.196 991 F CB 0.638 39.692 39.000 0.090 0.000 1.144 991 F HN -0.046 8.438 8.300 0.307 0.000 0.541 992 K N 4.435 124.970 120.400 0.225 0.000 2.128 992 K HA -0.230 4.157 4.320 0.112 0.000 0.202 992 K C 0.948 177.621 176.600 0.122 0.000 1.050 992 K CA 1.572 57.938 56.287 0.132 0.000 0.966 992 K CB 0.303 32.851 32.500 0.081 0.000 0.759 992 K HN 0.377 8.657 8.250 0.232 0.110 0.454 993 N N -2.305 116.479 118.700 0.140 0.000 2.049 993 N HA -0.317 4.457 4.740 0.058 0.000 0.198 993 N C -1.045 174.499 175.510 0.057 0.000 1.030 993 N CA 2.761 55.859 53.050 0.081 0.000 0.870 993 N CB 0.228 38.755 38.487 0.067 0.000 1.045 993 N HN 0.214 8.709 8.380 0.191 0.000 0.434 994 N N -3.788 114.958 118.700 0.076 0.000 2.240 994 N HA 0.087 4.848 4.740 0.035 0.000 0.302 994 N C -1.180 174.386 175.510 0.093 0.000 1.106 994 N CA -1.223 51.858 53.050 0.051 0.000 0.778 994 N CB 2.003 40.491 38.487 0.001 0.000 1.431 994 N HN -0.439 8.017 8.380 0.127 0.000 0.479 995 S N 2.187 117.928 115.700 0.067 0.000 2.670 995 S HA -0.052 4.472 4.470 0.090 0.000 0.328 995 S C -0.934 173.718 174.600 0.085 0.000 1.179 995 S CA 1.056 59.301 58.200 0.075 0.000 1.194 995 S CB -0.711 62.519 63.200 0.050 0.000 1.359 995 S HN 0.222 8.559 8.310 0.045 0.000 0.555 996 T N 5.063 119.697 114.554 0.134 0.000 2.802 996 T HA 0.169 4.580 4.350 0.102 0.000 0.311 996 T C -2.346 172.473 174.700 0.197 0.000 1.405 996 T CA -0.714 61.475 62.100 0.148 0.000 1.016 996 T CB 2.516 71.468 68.868 0.140 0.000 1.352 996 T HN -0.369 7.974 8.240 0.171 0.000 0.498 997 K N 2.905 123.400 120.400 0.159 0.000 2.545 997 K HA 0.309 4.829 4.320 0.154 -0.107 0.252 997 K C -1.474 175.198 176.600 0.121 0.000 0.948 997 K CA -0.825 55.543 56.287 0.136 0.000 0.827 997 K CB 2.158 34.707 32.500 0.082 0.000 1.128 997 K HN 0.135 8.458 8.250 0.122 0.000 0.429 998 K N 6.120 126.610 120.400 0.151 0.000 2.206 998 K HA 0.276 4.585 4.320 -0.019 0.000 0.264 998 K C -1.721 174.848 176.600 -0.052 0.000 0.967 998 K CA -1.252 55.063 56.287 0.046 0.000 0.844 998 K CB 2.293 34.931 32.500 0.230 0.000 1.099 998 K HN 0.850 9.199 8.250 0.164 0.000 0.441 999 Q N 2.876 122.563 119.800 -0.189 0.000 2.372 999 Q HA 0.201 4.532 4.340 -0.015 0.000 0.259 999 Q C -1.135 174.704 176.000 -0.267 0.000 0.993 999 Q CA -0.554 55.171 55.803 -0.131 0.000 0.854 999 Q CB 0.986 29.677 28.738 -0.077 0.000 1.231 999 Q HN 0.422 8.559 8.270 -0.221 0.000 0.462 1000 Y N 6.119 126.354 120.300 -0.109 0.000 2.612 1000 Y HA 0.112 4.605 4.550 -0.096 0.000 0.334 1000 Y C 0.304 176.087 175.900 -0.195 0.000 1.227 1000 Y CA -0.853 57.158 58.100 -0.147 0.000 1.356 1000 Y CB 2.884 41.221 38.460 -0.204 0.000 1.534 1000 Y HN 0.111 8.505 8.280 0.189 0.000 0.576 1001 K N -3.860 116.523 120.400 -0.030 0.000 2.485 1001 K HA 0.054 4.290 4.320 -0.139 0.000 0.200 1001 K C -0.950 175.483 176.600 -0.279 0.000 1.344 1001 K CA 0.294 56.502 56.287 -0.132 0.000 0.948 1001 K CB 1.399 33.857 32.500 -0.071 0.000 1.454 1001 K HN 0.188 8.464 8.250 0.044 0.000 0.502 1002 K N -1.683 118.559 120.400 -0.263 0.000 2.340 1002 K HA 0.181 4.170 4.320 -0.553 0.000 0.244 1002 K C 1.095 177.412 176.600 -0.472 0.000 0.973 1002 K CA -1.820 54.242 56.287 -0.374 0.000 0.828 1002 K CB 1.969 34.384 32.500 -0.142 0.000 1.226 1002 K HN -0.688 7.481 8.250 -0.135 0.000 0.437 1003 W N 0.671 121.724 121.300 -0.412 0.000 2.465 1003 W HA -0.247 4.065 4.660 -0.580 0.000 0.268 1003 W C 1.882 178.152 176.519 -0.415 0.000 1.242 1003 W CA 3.283 60.307 57.345 -0.535 0.000 1.248 1003 W CB -0.298 28.743 29.460 -0.698 0.000 1.118 1003 W HN 0.698 8.581 8.180 -0.494 0.000 0.587 1004 V N -1.323 118.541 119.914 -0.083 0.000 2.594 1004 V HA -0.409 3.665 4.120 -0.077 0.000 0.253 1004 V C 0.387 176.438 176.094 -0.071 0.000 1.069 1004 V CA 2.797 65.057 62.300 -0.066 0.000 1.082 1004 V CB -0.195 31.617 31.823 -0.018 0.000 0.680 1004 V HN -0.191 7.939 8.190 -0.059 0.025 0.469 1005 E N -3.567 116.584 120.200 -0.082 0.000 2.274 1005 E HA -0.188 4.194 4.350 0.052 0.000 0.194 1005 E C 0.234 176.764 176.600 -0.116 0.000 0.996 1005 E CA 0.441 56.848 56.400 0.010 0.000 0.840 1005 E CB -0.059 29.754 29.700 0.189 0.000 0.772 1005 E HN -0.557 7.590 8.360 -0.117 0.143 0.491 1006 L N 1.592 122.608 121.223 -0.345 0.000 2.530 1006 L HA -0.039 3.854 4.340 -0.745 0.000 0.273 1006 L C -1.738 175.073 176.870 -0.098 0.000 1.141 1006 L CA -2.162 52.434 54.840 -0.408 0.000 0.905 1006 L CB 0.317 42.163 42.059 -0.355 0.000 1.202 1006 L HN -0.627 7.234 8.230 -0.319 0.177 0.473 1007 P HA -0.059 4.404 4.420 0.072 0.000 0.245 1007 P C -1.470 175.913 177.300 0.138 0.000 1.212 1007 P CA -0.218 62.943 63.100 0.101 0.000 0.774 1007 P CB 0.216 32.007 31.700 0.152 0.000 0.999 1008 I N -0.298 120.382 120.570 0.185 0.000 2.395 1008 I HA 0.040 4.333 4.170 0.205 0.000 0.289 1008 I C -0.495 175.825 176.117 0.338 0.000 1.023 1008 I CA -1.260 60.195 61.300 0.259 0.000 1.350 1008 I CB 0.460 38.644 38.000 0.308 0.000 1.409 1008 I HN -0.618 7.605 8.210 0.151 0.078 0.507 1009 T N 8.116 122.815 114.554 0.243 0.000 2.884 1009 T HA -0.044 4.453 4.350 0.245 0.000 0.298 1009 T C -0.775 174.140 174.700 0.358 0.000 0.998 1009 T CA 0.897 63.146 62.100 0.248 0.000 1.124 1009 T CB 0.601 69.537 68.868 0.112 0.000 0.931 1009 T HN 0.054 8.616 8.240 0.163 -0.225 0.531 1010 F N 3.862 123.811 119.950 -0.003 0.000 2.557 1010 F HA 0.400 4.915 4.527 -0.021 0.000 0.336 1010 F C -1.658 174.134 175.800 -0.013 0.000 1.058 1010 F CA -3.413 54.579 58.000 -0.015 0.000 0.988 1010 F CB 0.448 39.435 39.000 -0.022 0.000 1.275 1010 F HN -0.091 8.453 8.300 0.407 0.000 0.488 1011 P HA 0.046 4.502 4.420 0.060 0.000 0.302 1011 P C -2.273 175.094 177.300 0.112 0.000 1.301 1011 P CA -0.742 62.408 63.100 0.083 0.000 0.745 1011 P CB 0.807 32.546 31.700 0.064 0.000 1.331 1012 N N -1.710 117.042 118.700 0.086 0.000 2.594 1012 N HA 0.143 4.922 4.740 0.065 0.000 0.280 1012 N C -2.088 173.428 175.510 0.010 0.000 1.156 1012 N CA -0.203 52.877 53.050 0.050 0.000 0.831 1012 N CB 1.381 39.879 38.487 0.018 0.000 1.379 1012 N HN -0.000 8.427 8.380 0.079 0.000 0.536 1013 L N 3.007 124.224 121.223 -0.011 0.000 2.343 1013 L HA 0.292 4.541 4.340 -0.151 0.000 0.278 1013 L C -2.311 174.498 176.870 -0.102 0.000 0.996 1013 L CA -1.245 53.505 54.840 -0.150 0.000 0.831 1013 L CB 2.494 44.235 42.059 -0.531 0.000 1.232 1013 L HN 0.434 8.588 8.230 0.040 0.100 0.413 1014 D N 7.300 127.629 120.400 -0.118 0.000 2.428 1014 D HA 0.253 4.822 4.640 -0.119 0.000 0.221 1014 D C 0.797 176.995 176.300 -0.170 0.000 1.123 1014 D CA -0.714 53.196 54.000 -0.151 0.000 0.869 1014 D CB 0.927 41.621 40.800 -0.177 0.000 1.032 1014 D HN 0.321 8.617 8.370 -0.124 0.000 0.506 1015 Y N 5.933 126.178 120.300 -0.092 0.000 2.193 1015 Y HA -0.438 4.065 4.550 -0.078 0.000 0.285 1015 Y C 0.934 176.786 175.900 -0.080 0.000 1.166 1015 Y CA 2.415 60.462 58.100 -0.087 0.000 1.181 1015 Y CB -0.807 37.590 38.460 -0.104 0.000 0.976 1015 Y HN 0.021 8.354 8.280 0.089 0.000 0.520 1016 S N 0.157 115.164 115.700 -1.156 0.000 2.440 1016 S HA -0.398 3.745 4.470 -0.545 0.000 0.240 1016 S C 1.105 175.556 174.600 -0.248 0.000 1.014 1016 S CA 2.437 60.185 58.200 -0.753 0.000 0.980 1016 S CB -0.799 61.939 63.200 -0.771 0.000 0.775 1016 S HN -0.137 7.099 8.310 -1.784 0.004 0.499 1017 E N -0.014 120.062 120.200 -0.206 0.000 2.136 1017 E HA -0.302 3.973 4.350 -0.124 0.000 0.208 1017 E C 0.614 177.165 176.600 -0.081 0.000 1.035 1017 E CA 2.046 58.375 56.400 -0.119 0.000 0.838 1017 E CB 0.196 29.837 29.700 -0.097 0.000 0.748 1017 E HN -0.050 7.982 8.360 -0.250 0.178 0.459 1018 C N -3.927 115.346 119.300 -0.044 0.000 2.325 1018 C HA 0.163 4.553 4.460 -0.116 0.000 0.347 1018 C C -0.559 174.409 174.990 -0.037 0.000 1.263 1018 C CA -0.835 58.137 59.018 -0.077 0.000 1.806 1018 C CB 1.006 28.688 27.740 -0.098 0.000 2.405 1018 C HN -0.271 7.963 8.230 -0.001 -0.005 0.537 1019 C N 5.388 124.640 119.300 -0.080 0.000 2.976 1019 C HA 0.037 4.538 4.460 0.067 0.000 0.274 1019 C C -0.332 174.618 174.990 -0.067 0.000 1.487 1019 C CA -0.770 58.238 59.018 -0.016 0.000 1.789 1019 C CB -0.196 27.541 27.740 -0.004 0.000 2.771 1019 C HN 0.775 8.935 8.230 -0.116 0.000 0.551 1020 L N 2.196 123.285 121.223 -0.223 0.000 1.982 1020 L HA -0.192 4.064 4.340 -0.140 0.000 0.206 1020 L C 1.449 178.246 176.870 -0.122 0.000 1.078 1020 L CA 1.585 56.271 54.840 -0.256 0.000 0.749 1020 L CB -1.756 40.036 42.059 -0.444 0.000 0.894 1020 L HN -0.307 7.654 8.230 -0.346 0.061 0.436 1021 F N -3.753 116.227 119.950 0.049 0.000 2.167 1021 F HA -0.279 4.271 4.527 0.038 0.000 0.301 1021 F C 0.310 176.140 175.800 0.050 0.000 1.066 1021 F CA 0.503 58.533 58.000 0.049 0.000 1.285 1021 F CB -1.131 37.906 39.000 0.062 0.000 1.032 1021 F HN -0.312 7.311 8.300 -1.128 0.000 0.495 1022 S N -0.652 115.171 115.700 0.205 0.000 3.106 1022 S HA -0.234 4.333 4.470 0.163 0.000 0.363 1022 S C -0.446 174.210 174.600 0.093 0.000 1.191 1022 S CA 1.132 59.416 58.200 0.140 0.000 1.191 1022 S CB 0.029 63.291 63.200 0.102 0.000 0.884 1022 S HN -0.467 7.910 8.310 0.161 0.030 0.526 1023 D N 6.843 127.293 120.400 0.082 0.000 2.602 1023 D HA 0.018 4.688 4.640 0.051 0.000 0.284 1023 D C 0.354 176.672 176.300 0.030 0.000 1.065 1023 D CA 0.430 54.463 54.000 0.055 0.000 0.923 1023 D CB 0.946 41.781 40.800 0.058 0.000 1.373 1023 D HN 0.273 8.694 8.370 0.085 0.000 0.492 1024 E N 0.772 120.984 120.200 0.020 0.000 2.416 1024 E HA -0.044 4.307 4.350 0.000 0.000 0.254 1024 E C -0.065 176.532 176.600 -0.005 0.000 1.241 1024 E CA 0.136 56.535 56.400 -0.002 0.000 0.969 1024 E CB 0.657 30.343 29.700 -0.023 0.000 0.999 1024 E HN -0.015 8.361 8.360 0.027 0.000 0.481 1025 D N 0.000 120.392 120.400 -0.014 0.000 6.856 1025 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 1025 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 1025 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 1025 D HN 0.000 8.360 8.370 -0.017 0.000 0.683