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 1nqj_1_B DATA FIRST_RESID 894 DATA SEQUENCE NEKLKEKENN DSSDKATVIP NFNTTMQGSL LGDDSRDYYS FEVKEEGEVN DATA SEQUENCE IELDKKDEFG VTWTLHPESN INDRITYGQV DGNKVSNKVK LRPGKYYLLV DATA SEQUENCE YKYSGSGNYE LRVNK 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 894 N HA 0.000 nan 4.740 nan 0.000 0.220 894 N C 0.000 175.507 175.510 -0.004 0.000 1.280 894 N CA 0.000 nan 53.050 nan 0.000 0.885 894 N CB 0.000 nan 38.487 nan 0.000 1.341 895 E N 1.416 121.613 120.200 -0.005 0.000 2.146 895 E HA 0.160 4.507 4.350 -0.005 0.000 0.282 895 E C -0.724 175.873 176.600 -0.006 0.000 0.989 895 E CA -0.404 55.993 56.400 -0.006 0.000 0.799 895 E CB 1.190 30.886 29.700 -0.007 0.000 1.088 895 E HN 0.175 8.531 8.360 -0.005 0.000 0.397 896 K N 4.680 125.077 120.400 -0.005 0.000 2.202 896 K HA -0.046 4.272 4.320 -0.005 0.000 0.264 896 K C 1.192 177.788 176.600 -0.006 0.000 1.010 896 K CA 0.144 56.428 56.287 -0.004 0.000 0.940 896 K CB 0.640 33.138 32.500 -0.003 0.000 0.983 896 K HN 0.554 8.801 8.250 -0.004 0.000 0.475 897 L N 4.447 125.666 121.223 -0.006 0.000 2.012 897 L HA -0.278 4.055 4.340 -0.011 0.000 0.210 897 L C 0.808 177.673 176.870 -0.009 0.000 1.073 897 L CA 3.787 58.621 54.840 -0.009 0.000 0.748 897 L CB -0.303 41.751 42.059 -0.008 0.000 0.891 897 L HN 0.496 8.722 8.230 -0.005 0.000 0.431 898 K N -3.684 116.714 120.400 -0.003 0.000 2.147 898 K HA -0.350 3.970 4.320 0.000 0.000 0.205 898 K C 2.641 179.242 176.600 0.001 0.000 1.049 898 K CA 2.647 58.934 56.287 0.001 0.000 0.936 898 K CB -1.133 31.372 32.500 0.009 0.000 0.722 898 K HN 0.337 8.586 8.250 -0.002 0.000 0.446 899 E N -0.139 120.060 120.200 -0.002 0.000 2.107 899 E HA -0.305 4.047 4.350 0.004 0.000 0.191 899 E C 1.835 178.428 176.600 -0.011 0.000 0.982 899 E CA 3.197 59.596 56.400 -0.002 0.000 0.809 899 E CB -0.495 29.203 29.700 -0.003 0.000 0.756 899 E HN -0.563 7.777 8.360 -0.002 0.019 0.459 900 K N -0.679 119.711 120.400 -0.016 0.000 2.057 900 K HA -0.317 3.988 4.320 -0.025 0.000 0.207 900 K C 2.653 179.230 176.600 -0.039 0.000 1.049 900 K CA 3.522 59.794 56.287 -0.025 0.000 0.931 900 K CB -0.081 32.405 32.500 -0.023 0.000 0.714 900 K HN -0.596 7.646 8.250 -0.013 0.000 0.440 901 E N -1.547 118.631 120.200 -0.037 0.000 2.051 901 E HA -0.337 3.974 4.350 -0.065 0.000 0.192 901 E C 2.487 179.036 176.600 -0.085 0.000 0.991 901 E CA 3.120 59.487 56.400 -0.055 0.000 0.799 901 E CB -0.090 29.589 29.700 -0.036 0.000 0.748 901 E HN -0.224 8.120 8.360 -0.026 0.000 0.449 902 N N -1.373 117.296 118.700 -0.050 0.000 2.244 902 N HA -0.229 4.426 4.740 -0.141 0.000 0.183 902 N C 1.899 177.371 175.510 -0.063 0.000 1.016 902 N CA 2.860 55.877 53.050 -0.054 0.000 0.866 902 N CB -0.320 38.201 38.487 0.056 0.000 0.980 902 N HN -0.095 8.270 8.380 -0.024 0.000 0.430 903 N N 1.005 119.681 118.700 -0.039 0.000 2.166 903 N HA -0.224 4.508 4.740 -0.013 0.000 0.186 903 N C 2.027 177.491 175.510 -0.077 0.000 1.019 903 N CA 2.894 55.922 53.050 -0.037 0.000 0.856 903 N CB -0.418 38.053 38.487 -0.026 0.000 0.993 903 N HN -0.047 8.315 8.380 -0.031 0.000 0.426 904 D N 0.223 120.560 120.400 -0.105 0.000 2.144 904 D HA -0.168 4.401 4.640 -0.118 0.000 0.199 904 D C 2.315 178.486 176.300 -0.214 0.000 0.984 904 D CA 3.016 56.933 54.000 -0.138 0.000 0.834 904 D CB -0.514 40.210 40.800 -0.127 0.000 0.955 904 D HN -0.356 7.958 8.370 -0.093 0.000 0.465 905 S N -0.737 114.781 115.700 -0.303 0.000 2.368 905 S HA -0.219 3.996 4.470 -0.426 0.000 0.224 905 S C 2.024 176.415 174.600 -0.349 0.000 1.029 905 S CA 3.626 61.516 58.200 -0.516 0.000 0.988 905 S CB -0.118 62.421 63.200 -1.102 0.000 0.838 905 S HN -0.316 7.750 8.310 -0.278 0.078 0.462 906 S N 1.117 116.731 115.700 -0.143 0.000 2.382 906 S HA -0.216 4.410 4.470 0.261 0.000 0.228 906 S C 2.375 176.983 174.600 0.012 0.000 1.027 906 S CA 3.237 61.492 58.200 0.093 0.000 0.991 906 S CB -0.154 63.116 63.200 0.117 0.000 0.823 906 S HN -0.153 8.058 8.310 -0.164 0.000 0.469 907 D N 1.724 122.092 120.400 -0.054 0.000 2.123 907 D HA -0.157 4.463 4.640 -0.035 0.000 0.196 907 D C 1.322 177.571 176.300 -0.086 0.000 0.992 907 D CA 2.467 56.430 54.000 -0.062 0.000 0.833 907 D CB -0.330 40.423 40.800 -0.078 0.000 0.954 907 D HN -0.242 8.082 8.370 -0.076 0.000 0.455 908 K N -2.949 117.354 120.400 -0.161 0.000 2.243 908 K HA -0.031 4.170 4.320 -0.198 0.000 0.201 908 K C -0.720 175.830 176.600 -0.083 0.000 1.051 908 K CA 0.722 56.864 56.287 -0.242 0.000 0.970 908 K CB 0.893 33.002 32.500 -0.652 0.000 0.755 908 K HN -0.650 7.467 8.250 -0.188 0.020 0.465 909 A N -2.049 120.776 122.820 0.008 0.000 2.388 909 A HA 0.033 4.588 4.320 0.152 -0.144 0.257 909 A C -0.591 177.038 177.584 0.075 0.000 1.095 909 A CA -0.526 51.581 52.037 0.118 0.000 0.791 909 A CB 0.878 20.029 19.000 0.252 0.000 1.029 909 A HN -0.750 7.354 8.150 -0.001 0.045 0.489 910 T N 3.429 118.001 114.554 0.030 0.000 2.761 910 T HA 0.023 4.406 4.350 0.054 0.000 0.296 910 T C -0.346 174.453 174.700 0.166 0.000 0.934 910 T CA -1.089 61.044 62.100 0.054 0.000 1.091 910 T CB 0.596 69.444 68.868 -0.033 0.000 0.896 910 T HN 0.198 8.314 8.240 -0.037 0.102 0.515 911 V N 9.231 129.220 119.914 0.125 0.000 2.521 911 V HA -0.145 4.171 4.120 0.129 -0.118 0.286 911 V C 0.332 176.502 176.094 0.126 0.000 1.034 911 V CA 0.254 62.623 62.300 0.115 0.000 1.045 911 V CB 0.169 32.028 31.823 0.059 0.000 0.974 911 V HN 0.532 8.778 8.190 0.093 0.000 0.480 912 I N 9.968 130.614 120.570 0.128 0.000 2.322 912 I HA 0.255 4.458 4.170 0.055 0.000 0.292 912 I C -0.616 175.469 176.117 -0.054 0.000 1.060 912 I CA -2.269 59.055 61.300 0.040 0.000 1.309 912 I CB -0.070 37.924 38.000 -0.010 0.000 1.415 912 I HN 0.283 8.586 8.210 0.155 0.000 0.492 913 P HA -0.073 4.317 4.420 -0.050 0.000 0.221 913 P C -0.873 176.347 177.300 -0.134 0.000 1.150 913 P CA 1.161 64.220 63.100 -0.068 0.000 0.800 913 P CB 0.351 32.031 31.700 -0.034 0.000 0.787 914 N N -3.871 114.712 118.700 -0.196 0.000 2.591 914 N HA 0.073 4.631 4.740 -0.304 0.000 0.263 914 N C -1.666 173.622 175.510 -0.369 0.000 1.308 914 N CA -0.500 52.402 53.050 -0.245 0.000 0.837 914 N CB 3.103 41.540 38.487 -0.083 0.000 1.548 914 N HN -0.764 7.475 8.380 -0.180 0.033 0.493 915 F N -2.060 117.839 119.950 -0.084 0.000 2.532 915 F HA -0.123 4.383 4.527 -0.201 -0.100 0.323 915 F C 1.496 177.231 175.800 -0.108 0.000 1.234 915 F CA 1.351 59.268 58.000 -0.139 0.000 1.323 915 F CB 0.556 39.476 39.000 -0.134 0.000 1.183 915 F HN 0.179 8.281 8.300 -0.330 0.000 0.589 916 N N -4.270 114.474 118.700 0.073 0.000 2.727 916 N HA -0.414 4.323 4.740 -0.006 0.000 0.249 916 N C -1.508 173.992 175.510 -0.016 0.000 1.048 916 N CA 1.322 54.380 53.050 0.014 0.000 0.714 916 N CB -1.701 36.802 38.487 0.027 0.000 0.959 916 N HN 0.350 8.784 8.380 0.090 0.000 0.544 917 T N -0.728 113.797 114.554 -0.048 0.000 2.949 917 T HA 0.167 4.495 4.350 -0.037 0.000 0.300 917 T C -1.106 173.554 174.700 -0.067 0.000 0.988 917 T CA -1.137 60.931 62.100 -0.054 0.000 0.993 917 T CB 2.617 71.446 68.868 -0.066 0.000 0.984 917 T HN -0.491 7.702 8.240 -0.066 0.007 0.442 918 T N 10.025 124.551 114.554 -0.047 0.000 2.834 918 T HA 0.040 4.526 4.350 -0.057 -0.170 0.298 918 T C -0.297 174.378 174.700 -0.042 0.000 0.966 918 T CA 0.918 62.991 62.100 -0.046 0.000 1.141 918 T CB 0.603 69.454 68.868 -0.028 0.000 0.905 918 T HN 0.332 8.550 8.240 -0.036 0.000 0.535 919 M N 7.605 127.173 119.600 -0.054 0.000 2.238 919 M HA 0.259 4.740 4.480 0.002 0.000 0.350 919 M C -1.189 175.090 176.300 -0.036 0.000 1.138 919 M CA -2.373 52.912 55.300 -0.025 0.000 1.040 919 M CB 0.631 33.197 32.600 -0.057 0.000 1.639 919 M HN 0.643 8.889 8.290 -0.074 0.000 0.451 920 Q N 3.521 123.296 119.800 -0.041 0.000 2.274 920 Q HA 0.321 4.559 4.340 -0.169 0.000 0.256 920 Q C -0.155 175.731 176.000 -0.191 0.000 0.927 920 Q CA -0.649 55.080 55.803 -0.124 0.000 0.939 920 Q CB 0.785 29.475 28.738 -0.079 0.000 1.201 920 Q HN 0.324 8.588 8.270 -0.009 0.000 0.426 921 G N 2.873 111.350 108.800 -0.538 0.000 2.727 921 G HA2 0.703 4.530 3.960 -0.222 0.000 0.289 921 G HA3 0.703 4.309 3.960 -0.590 0.000 0.289 921 G C -2.686 171.801 174.900 -0.687 0.000 1.418 921 G CA -0.435 44.325 45.100 -0.568 0.000 0.818 921 G HN 0.130 7.976 8.290 -0.741 0.000 0.486 922 S N -1.481 114.100 115.700 -0.198 0.000 2.570 922 S HA 0.458 5.051 4.470 0.049 -0.093 0.270 922 S C -0.944 173.783 174.600 0.212 0.000 1.149 922 S CA -0.631 57.576 58.200 0.012 0.000 0.837 922 S CB 3.412 66.576 63.200 -0.060 0.000 1.124 922 S HN -0.241 8.144 8.310 -0.046 -0.103 0.465 923 L N 1.696 123.032 121.223 0.187 0.000 2.556 923 L HA 0.356 4.886 4.340 0.147 -0.101 0.243 923 L C -1.142 175.702 176.870 -0.043 0.000 1.331 923 L CA -0.772 54.156 54.840 0.148 0.000 0.927 923 L CB 0.245 42.497 42.059 0.321 0.000 1.219 923 L HN 0.535 8.836 8.230 0.119 0.000 0.490 924 L N 0.204 121.398 121.223 -0.049 0.000 2.289 924 L HA 0.398 4.647 4.340 -0.151 0.000 0.285 924 L C 1.111 177.958 176.870 -0.038 0.000 1.049 924 L CA -0.967 53.820 54.840 -0.089 0.000 0.804 924 L CB 0.209 42.220 42.059 -0.080 0.000 1.195 924 L HN -0.056 8.168 8.230 -0.011 0.000 0.428 925 G N 4.079 112.854 108.800 -0.041 0.000 2.583 925 G HA2 -0.511 3.442 3.960 -0.013 0.000 0.292 925 G HA3 -0.511 3.443 3.960 -0.010 0.000 0.292 925 G C -0.034 174.873 174.900 0.012 0.000 1.203 925 G CA 1.350 46.443 45.100 -0.012 0.000 0.987 925 G HN 0.199 8.450 8.290 -0.065 0.000 0.554 926 D N 2.816 123.228 120.400 0.021 0.000 2.349 926 D HA -0.033 4.631 4.640 0.040 0.000 0.224 926 D C -0.446 175.883 176.300 0.049 0.000 1.029 926 D CA 0.047 54.068 54.000 0.036 0.000 0.879 926 D CB -0.488 40.331 40.800 0.032 0.000 0.906 926 D HN 0.144 8.523 8.370 0.015 0.000 0.528 927 D N 0.437 120.866 120.400 0.047 0.000 2.435 927 D HA 0.043 4.725 4.640 0.070 0.000 0.230 927 D C -0.404 175.946 176.300 0.083 0.000 1.215 927 D CA -0.586 53.453 54.000 0.065 0.000 0.947 927 D CB -0.277 40.559 40.800 0.059 0.000 1.048 927 D HN -0.657 7.673 8.370 0.035 0.061 0.512 928 S N 3.485 119.239 115.700 0.090 0.000 2.511 928 S HA -0.021 4.527 4.470 0.129 0.000 0.214 928 S C -0.491 174.183 174.600 0.123 0.000 0.997 928 S CA 0.483 58.753 58.200 0.116 0.000 0.908 928 S CB 0.988 64.258 63.200 0.117 0.000 0.803 928 S HN -0.264 8.097 8.310 0.085 0.000 0.504 929 R N -0.205 120.323 120.500 0.047 0.000 2.564 929 R HA 0.587 5.091 4.340 -0.011 -0.171 0.284 929 R C -1.627 174.512 176.300 -0.268 0.000 1.031 929 R CA -0.457 55.579 56.100 -0.106 0.000 0.904 929 R CB 4.133 34.303 30.300 -0.218 0.000 1.199 929 R HN -0.946 7.352 8.270 0.047 0.000 0.443 930 D N 2.038 122.273 120.400 -0.276 0.000 2.481 930 D HA 0.399 4.875 4.640 -0.273 0.000 0.244 930 D C -1.859 174.189 176.300 -0.421 0.000 1.057 930 D CA -1.276 52.569 54.000 -0.259 0.000 0.848 930 D CB 3.921 44.795 40.800 0.123 0.000 1.388 930 D HN 0.727 9.008 8.370 -0.148 0.000 0.475 931 Y N -0.763 119.439 120.300 -0.164 0.000 2.364 931 Y HA 0.419 5.032 4.550 0.104 0.000 0.340 931 Y C -0.639 175.076 175.900 -0.308 0.000 0.975 931 Y CA -1.066 56.987 58.100 -0.077 0.000 1.089 931 Y CB 2.662 41.114 38.460 -0.013 0.000 1.192 931 Y HN 0.367 8.532 8.280 -0.191 0.000 0.454 932 Y N 0.886 121.382 120.300 0.327 0.000 2.634 932 Y HA 0.787 5.672 4.550 0.227 -0.199 0.340 932 Y C -0.765 175.285 175.900 0.250 0.000 1.058 932 Y CA -2.172 56.079 58.100 0.251 0.000 1.081 932 Y CB 5.179 43.759 38.460 0.201 0.000 1.295 932 Y HN 0.576 9.133 8.280 0.462 0.000 0.487 933 S N -1.599 114.303 115.700 0.337 0.000 2.588 933 S HA 1.036 5.663 4.470 -0.014 -0.165 0.275 933 S C -1.623 173.053 174.600 0.127 0.000 1.130 933 S CA -1.652 56.598 58.200 0.083 0.000 0.855 933 S CB 3.622 66.775 63.200 -0.079 0.000 1.116 933 S HN 0.352 8.877 8.310 0.357 0.000 0.472 934 F N -3.309 116.595 119.950 -0.078 0.000 2.711 934 F HA 0.576 5.018 4.527 -0.142 0.000 0.313 934 F C -2.432 173.342 175.800 -0.044 0.000 1.141 934 F CA -1.272 56.660 58.000 -0.114 0.000 0.941 934 F CB 3.030 41.912 39.000 -0.197 0.000 1.349 934 F HN 0.393 8.414 8.300 -0.465 0.000 0.464 935 E N -0.174 120.125 120.200 0.166 0.000 2.210 935 E HA 0.596 5.180 4.350 0.110 -0.168 0.266 935 E C -0.998 175.848 176.600 0.408 0.000 0.883 935 E CA -1.349 55.152 56.400 0.169 0.000 0.761 935 E CB 3.213 32.947 29.700 0.056 0.000 1.156 935 E HN 0.286 8.727 8.360 0.134 0.000 0.412 936 V N 4.875 125.064 119.914 0.459 0.000 2.394 936 V HA 0.183 4.665 4.120 0.604 0.000 0.282 936 V C -0.160 176.085 176.094 0.251 0.000 1.031 936 V CA -1.525 61.048 62.300 0.455 0.000 0.881 936 V CB 0.865 32.928 31.823 0.398 0.000 0.982 936 V HN 0.663 9.086 8.190 0.389 0.000 0.451 937 K N 6.210 126.733 120.400 0.205 0.000 2.244 937 K HA -0.021 4.362 4.320 0.107 0.000 0.200 937 K C -0.067 176.579 176.600 0.075 0.000 1.052 937 K CA 1.325 57.683 56.287 0.120 0.000 0.980 937 K CB 0.474 33.039 32.500 0.108 0.000 0.838 937 K HN 0.544 8.943 8.250 0.248 0.000 0.481 938 E N -0.101 120.130 120.200 0.052 0.000 2.199 938 E HA 0.188 4.551 4.350 0.022 0.000 0.265 938 E C -1.620 174.977 176.600 -0.005 0.000 0.882 938 E CA -1.462 54.947 56.400 0.015 0.000 0.759 938 E CB 1.646 31.341 29.700 -0.008 0.000 1.148 938 E HN -0.377 8.016 8.360 0.055 0.000 0.412 939 E N 5.052 125.256 120.200 0.006 0.000 2.502 939 E HA -0.277 4.289 4.350 0.013 -0.207 0.261 939 E C 0.004 176.581 176.600 -0.038 0.000 0.974 939 E CA 0.905 57.305 56.400 -0.001 0.000 0.936 939 E CB 0.399 30.105 29.700 0.010 0.000 0.926 939 E HN 0.417 8.785 8.360 0.014 0.000 0.459 940 G N 4.371 113.136 108.800 -0.058 0.000 2.328 940 G HA2 -0.097 3.825 3.960 -0.063 0.000 0.295 940 G HA3 -0.097 3.798 3.960 -0.107 0.000 0.295 940 G C -2.935 171.903 174.900 -0.103 0.000 1.413 940 G CA -0.404 44.645 45.100 -0.085 0.000 0.817 940 G HN -0.127 8.134 8.290 -0.049 0.000 0.546 941 E N 1.008 121.148 120.200 -0.101 0.000 2.316 941 E HA 0.152 4.620 4.350 -0.079 -0.166 0.275 941 E C -0.323 176.187 176.600 -0.150 0.000 1.029 941 E CA 0.092 56.433 56.400 -0.097 0.000 0.871 941 E CB 1.089 30.748 29.700 -0.069 0.000 1.022 941 E HN 0.099 8.404 8.360 -0.091 0.000 0.418 942 V N -0.629 119.199 119.914 -0.142 0.000 2.680 942 V HA 0.786 4.929 4.120 -0.226 -0.158 0.309 942 V C -2.155 173.874 176.094 -0.108 0.000 1.052 942 V CA -3.005 59.186 62.300 -0.182 0.000 0.908 942 V CB 2.856 34.538 31.823 -0.234 0.000 1.001 942 V HN 0.523 8.648 8.190 -0.108 0.000 0.431 943 N N 4.243 122.879 118.700 -0.106 0.000 2.564 943 N HA 0.439 5.351 4.740 -0.008 -0.177 0.248 943 N C -0.873 174.581 175.510 -0.094 0.000 0.986 943 N CA -1.706 51.314 53.050 -0.051 0.000 0.921 943 N CB 1.675 40.143 38.487 -0.031 0.000 1.136 943 N HN 0.141 8.441 8.380 -0.132 0.000 0.509 944 I N 6.681 127.187 120.570 -0.106 0.000 2.337 944 I HA 0.091 4.208 4.170 -0.338 -0.149 0.291 944 I C -1.790 174.266 176.117 -0.102 0.000 1.046 944 I CA 0.383 61.503 61.300 -0.300 0.000 1.324 944 I CB 0.475 38.017 38.000 -0.764 0.000 1.409 944 I HN -0.012 8.180 8.210 -0.029 0.000 0.494 945 E N 8.546 128.675 120.200 -0.117 0.000 2.241 945 E HA 0.511 5.079 4.350 0.135 -0.137 0.263 945 E C -2.328 174.275 176.600 0.004 0.000 0.882 945 E CA -1.680 54.733 56.400 0.022 0.000 0.769 945 E CB 3.928 33.635 29.700 0.012 0.000 1.185 945 E HN 0.501 8.745 8.360 -0.193 0.000 0.415 946 L N 7.156 128.439 121.223 0.099 0.000 2.307 946 L HA 0.785 5.356 4.340 0.074 -0.186 0.284 946 L C -2.583 174.343 176.870 0.094 0.000 1.023 946 L CA -1.426 53.468 54.840 0.090 0.000 0.810 946 L CB 3.696 45.812 42.059 0.095 0.000 1.231 946 L HN 0.554 8.902 8.230 0.196 0.000 0.423 947 D N 6.521 126.990 120.400 0.114 0.000 2.381 947 D HA 0.494 5.339 4.640 0.075 -0.160 0.235 947 D C -1.113 175.276 176.300 0.148 0.000 1.068 947 D CA -1.935 52.124 54.000 0.099 0.000 0.832 947 D CB 2.628 43.473 40.800 0.076 0.000 1.101 947 D HN 0.601 9.056 8.370 0.143 0.000 0.515 948 K N 6.927 127.397 120.400 0.117 0.000 2.349 948 K HA -0.019 4.460 4.320 0.266 0.000 0.289 948 K C 0.250 176.948 176.600 0.163 0.000 1.064 948 K CA 0.404 56.794 56.287 0.172 0.000 0.947 948 K CB 0.217 32.769 32.500 0.086 0.000 1.007 948 K HN 0.408 8.704 8.250 0.077 0.000 0.478 949 K N 3.293 123.806 120.400 0.189 0.000 2.305 949 K HA 0.014 4.388 4.320 0.089 0.000 0.199 949 K C -0.061 176.601 176.600 0.104 0.000 1.047 949 K CA 0.504 56.860 56.287 0.114 0.000 0.976 949 K CB 0.166 32.712 32.500 0.077 0.000 0.765 949 K HN 0.262 8.660 8.250 0.247 0.000 0.474 950 D N -0.966 119.531 120.400 0.160 0.000 2.527 950 D HA 0.195 4.888 4.640 0.089 0.000 0.233 950 D C -1.752 174.700 176.300 0.252 0.000 1.063 950 D CA -1.132 52.948 54.000 0.134 0.000 0.880 950 D CB 2.903 43.719 40.800 0.027 0.000 1.457 950 D HN -0.748 7.730 8.370 0.239 0.035 0.475 951 E N 1.432 121.735 120.200 0.172 0.000 2.257 951 E HA -0.026 4.422 4.350 0.162 0.000 0.278 951 E C -1.259 175.514 176.600 0.288 0.000 1.049 951 E CA -0.221 56.283 56.400 0.174 0.000 0.876 951 E CB -0.321 29.432 29.700 0.089 0.000 1.035 951 E HN 0.138 8.566 8.360 0.114 0.000 0.419 952 F N 0.339 120.252 119.950 -0.061 0.000 2.858 952 F HA 0.229 4.695 4.527 -0.102 0.000 0.319 952 F C -2.618 173.051 175.800 -0.218 0.000 1.166 952 F CA -1.444 56.486 58.000 -0.116 0.000 0.899 952 F CB 1.714 40.652 39.000 -0.103 0.000 1.332 952 F HN -0.694 7.712 8.300 0.178 0.000 0.461 953 G N -0.626 107.881 108.800 -0.488 0.000 2.546 953 G HA2 0.192 3.633 3.960 -0.864 0.000 0.320 953 G HA3 0.192 3.276 3.960 -1.459 0.000 0.320 953 G C -2.612 171.383 174.900 -1.508 0.000 0.984 953 G CA -0.411 43.994 45.100 -1.158 0.000 1.183 953 G HN 0.248 8.411 8.290 -0.212 0.000 0.443 954 V N 6.172 125.385 119.914 -1.169 0.000 2.789 954 V HA 0.906 4.683 4.120 -0.825 -0.152 0.311 954 V C -1.847 173.941 176.094 -0.511 0.000 1.073 954 V CA -2.445 59.316 62.300 -0.899 0.000 0.921 954 V CB 3.238 34.376 31.823 -1.141 0.000 1.009 954 V HN -0.445 7.180 8.190 -0.942 0.000 0.426 955 T N 5.946 120.189 114.554 -0.518 0.000 2.626 955 T HA 0.500 4.663 4.350 -0.311 0.000 0.299 955 T C -2.677 171.844 174.700 -0.297 0.000 1.181 955 T CA -1.611 60.242 62.100 -0.410 0.000 1.053 955 T CB 1.663 70.318 68.868 -0.355 0.000 1.566 955 T HN 0.533 8.362 8.240 -0.684 0.000 0.486 956 W N -2.213 119.029 121.300 -0.096 0.000 3.137 956 W HA 0.840 5.764 4.660 0.188 -0.152 0.324 956 W C -2.361 174.367 176.519 0.348 0.000 1.253 956 W CA -1.874 55.549 57.345 0.131 0.000 1.183 956 W CB 3.320 32.820 29.460 0.066 0.000 1.424 956 W HN -0.015 7.898 8.180 -0.445 0.000 0.566 957 T N 2.524 117.592 114.554 0.856 0.000 2.937 957 T HA 0.624 5.563 4.350 0.695 -0.173 0.297 957 T C -2.022 173.100 174.700 0.703 0.000 0.991 957 T CA -1.491 61.045 62.100 0.727 0.000 0.990 957 T CB 2.379 71.596 68.868 0.582 0.000 0.991 957 T HN 0.549 9.288 8.240 0.832 0.000 0.440 958 L N 9.137 130.744 121.223 0.640 0.000 2.295 958 L HA 0.794 5.576 4.340 0.451 -0.171 0.285 958 L C -2.270 174.860 176.870 0.433 0.000 1.035 958 L CA -1.426 53.704 54.840 0.484 0.000 0.806 958 L CB 3.103 45.415 42.059 0.421 0.000 1.214 958 L HN 0.649 9.251 8.230 0.619 0.000 0.426 959 H N 2.995 122.225 119.070 0.267 0.000 2.717 959 H HA 0.672 5.339 4.556 0.184 0.000 0.366 959 H C -2.715 172.734 175.328 0.202 0.000 1.132 959 H CA -3.494 52.679 56.048 0.209 0.000 1.180 959 H CB 1.471 31.336 29.762 0.171 0.000 1.678 959 H HN 0.894 9.282 8.280 0.180 0.000 0.537 960 P HA -0.028 4.140 4.420 -0.420 0.000 0.274 960 P C -0.697 176.532 177.300 -0.118 0.000 1.231 960 P CA -0.278 62.723 63.100 -0.164 0.000 0.790 960 P CB 1.062 32.690 31.700 -0.120 0.000 0.951 961 E N 1.522 121.551 120.200 -0.286 0.000 2.110 961 E HA -0.366 4.067 4.350 0.138 0.000 0.193 961 E C 0.274 176.839 176.600 -0.058 0.000 0.988 961 E CA 2.316 58.668 56.400 -0.080 0.000 0.804 961 E CB 0.412 29.995 29.700 -0.196 0.000 0.745 961 E HN -0.044 7.985 8.360 -0.551 0.000 0.458 962 S N -0.299 115.316 115.700 -0.142 0.000 2.573 962 S HA -0.258 4.166 4.470 -0.076 0.000 0.297 962 S C -0.043 174.544 174.600 -0.022 0.000 1.280 962 S CA 0.824 58.974 58.200 -0.083 0.000 1.061 962 S CB 0.425 63.568 63.200 -0.096 0.000 0.812 962 S HN -0.252 7.887 8.310 -0.248 0.023 0.500 963 N N 1.862 120.556 118.700 -0.010 0.000 2.336 963 N HA -0.034 4.715 4.740 0.015 0.000 0.189 963 N C -0.163 175.350 175.510 0.005 0.000 1.113 963 N CA 0.796 53.849 53.050 0.005 0.000 0.858 963 N CB -0.398 38.092 38.487 0.005 0.000 0.970 963 N HN 0.291 8.660 8.380 -0.018 0.000 0.471 964 I N -2.126 118.444 120.570 -0.000 0.000 3.196 964 I HA -0.147 4.027 4.170 0.007 0.000 0.248 964 I C -0.486 175.639 176.117 0.012 0.000 1.105 964 I CA 1.261 62.564 61.300 0.004 0.000 1.482 964 I CB 1.173 39.173 38.000 0.001 0.000 1.400 964 I HN -0.413 7.706 8.210 -0.008 0.085 0.464 965 N N 0.988 119.694 118.700 0.011 0.000 2.431 965 N HA -0.180 4.579 4.740 0.032 0.000 0.265 965 N C -0.868 174.664 175.510 0.037 0.000 1.184 965 N CA 0.800 53.866 53.050 0.027 0.000 0.943 965 N CB 0.247 38.755 38.487 0.035 0.000 1.080 965 N HN -0.643 7.737 8.380 0.001 0.000 0.477 966 D N 5.393 125.820 120.400 0.046 0.000 2.469 966 D HA 0.165 4.848 4.640 0.071 0.000 0.215 966 D C -0.624 175.716 176.300 0.066 0.000 1.154 966 D CA -0.564 53.471 54.000 0.058 0.000 0.832 966 D CB 0.426 41.252 40.800 0.042 0.000 1.008 966 D HN 0.245 8.639 8.370 0.041 0.000 0.506 967 R N 0.330 120.868 120.500 0.065 0.000 2.442 967 R HA -0.029 4.328 4.340 0.029 0.000 0.291 967 R C -0.305 176.031 176.300 0.060 0.000 1.069 967 R CA 0.433 56.562 56.100 0.048 0.000 1.022 967 R CB 0.551 30.876 30.300 0.043 0.000 0.976 967 R HN -0.296 8.273 8.270 0.067 -0.259 0.443 968 I N -1.143 119.421 120.570 -0.009 0.000 2.607 968 I HA 0.732 5.062 4.170 0.070 -0.118 0.305 968 I C -0.779 175.225 176.117 -0.189 0.000 0.995 968 I CA -2.015 59.258 61.300 -0.045 0.000 1.148 968 I CB 2.742 40.702 38.000 -0.066 0.000 1.323 968 I HN -0.080 8.106 8.210 -0.040 0.000 0.461 969 T N 4.529 119.018 114.554 -0.108 0.000 2.876 969 T HA 0.435 4.656 4.350 -0.216 0.000 0.289 969 T C -1.760 172.887 174.700 -0.088 0.000 1.014 969 T CA -0.940 61.106 62.100 -0.090 0.000 0.986 969 T CB 2.839 71.815 68.868 0.179 0.000 1.021 969 T HN -0.016 8.244 8.240 0.034 0.000 0.458 970 Y N 1.488 121.746 120.300 -0.071 0.000 2.468 970 Y HA 0.494 5.001 4.550 -0.332 -0.157 0.342 970 Y C 0.952 176.255 175.900 -0.994 0.000 1.021 970 Y CA -2.142 55.727 58.100 -0.385 0.000 1.079 970 Y CB 2.782 41.106 38.460 -0.226 0.000 1.226 970 Y HN 0.192 8.389 8.280 -0.138 0.000 0.460 971 G N 0.671 108.507 108.800 -1.606 0.000 2.491 971 G HA2 0.039 3.050 3.960 -1.582 0.000 0.242 971 G HA3 0.039 2.790 3.960 -2.015 0.000 0.242 971 G C -1.613 172.935 174.900 -0.587 0.000 1.266 971 G CA 0.189 44.322 45.100 -1.611 0.000 0.844 971 G HN 0.227 7.624 8.290 -1.488 0.000 0.571 972 Q N 1.597 121.208 119.800 -0.314 0.000 2.325 972 Q HA 0.226 4.460 4.340 -0.178 0.000 0.262 972 Q C -0.705 175.223 176.000 -0.120 0.000 0.968 972 Q CA -1.988 53.717 55.803 -0.164 0.000 0.877 972 Q CB 1.727 30.415 28.738 -0.083 0.000 1.253 972 Q HN -0.090 7.916 8.270 -0.255 0.110 0.448 973 V N 6.415 126.258 119.914 -0.118 0.000 2.488 973 V HA -0.012 4.061 4.120 -0.080 0.000 0.277 973 V C -0.160 175.904 176.094 -0.049 0.000 1.046 973 V CA -0.077 62.175 62.300 -0.081 0.000 0.986 973 V CB -0.037 31.742 31.823 -0.073 0.000 0.989 973 V HN 0.293 8.404 8.190 -0.131 0.000 0.475 974 D N 8.104 128.486 120.400 -0.030 0.000 2.330 974 D HA 0.187 4.816 4.640 -0.019 0.000 0.249 974 D C 0.112 176.406 176.300 -0.010 0.000 1.306 974 D CA -0.757 53.233 54.000 -0.017 0.000 0.956 974 D CB 1.017 41.812 40.800 -0.009 0.000 1.261 974 D HN 0.352 8.705 8.370 -0.028 0.000 0.544 975 G N 6.482 115.276 108.800 -0.010 0.000 2.591 975 G HA2 -0.455 3.503 3.960 -0.003 0.000 0.298 975 G HA3 -0.455 3.506 3.960 0.001 0.000 0.298 975 G C 0.369 175.264 174.900 -0.007 0.000 1.195 975 G CA 1.057 46.155 45.100 -0.004 0.000 0.989 975 G HN 0.090 8.373 8.290 -0.013 0.000 0.551 976 N N 4.465 123.168 118.700 0.006 0.000 2.461 976 N HA -0.097 4.647 4.740 0.007 0.000 0.188 976 N C -0.907 174.612 175.510 0.015 0.000 1.134 976 N CA 0.330 53.388 53.050 0.013 0.000 0.878 976 N CB 0.036 38.541 38.487 0.030 0.000 0.972 976 N HN 0.120 8.505 8.380 0.009 0.000 0.456 977 K N 0.720 121.128 120.400 0.013 0.000 2.182 977 K HA 0.673 5.200 4.320 0.039 -0.184 0.262 977 K C -2.300 174.313 176.600 0.022 0.000 0.957 977 K CA -1.050 55.254 56.287 0.028 0.000 0.842 977 K CB 2.652 35.171 32.500 0.031 0.000 1.099 977 K HN -0.562 7.628 8.250 0.007 0.064 0.438 978 V N 7.219 127.169 119.914 0.060 0.000 2.380 978 V HA 0.678 5.006 4.120 0.000 -0.208 0.286 978 V C -1.529 174.720 176.094 0.257 0.000 1.015 978 V CA -1.848 60.489 62.300 0.061 0.000 0.834 978 V CB 0.572 32.388 31.823 -0.011 0.000 1.009 978 V HN 0.391 8.631 8.190 0.085 0.000 0.428 979 S N 6.425 122.243 115.700 0.197 0.000 2.651 979 S HA 1.032 6.051 4.470 0.542 -0.224 0.279 979 S C -1.426 173.346 174.600 0.286 0.000 1.148 979 S CA -1.861 56.536 58.200 0.328 0.000 0.837 979 S CB 4.124 67.428 63.200 0.173 0.000 1.138 979 S HN 0.427 8.783 8.310 0.077 0.000 0.478 980 N N 0.013 118.952 118.700 0.399 0.000 2.710 980 N HA 0.175 5.006 4.740 0.152 0.000 0.257 980 N C -2.251 173.388 175.510 0.216 0.000 1.140 980 N CA 0.019 53.226 53.050 0.261 0.000 0.953 980 N CB 3.915 42.558 38.487 0.260 0.000 1.664 980 N HN -0.020 8.635 8.380 0.459 0.000 0.497 981 K N 3.610 124.080 120.400 0.116 0.000 2.213 981 K HA 0.558 5.124 4.320 0.046 -0.219 0.270 981 K C -1.487 175.147 176.600 0.055 0.000 1.002 981 K CA -0.748 55.575 56.287 0.060 0.000 0.868 981 K CB 1.373 33.889 32.500 0.028 0.000 1.093 981 K HN 0.128 8.437 8.250 0.097 0.000 0.454 982 V N 4.500 124.434 119.914 0.034 0.000 2.808 982 V HA 0.252 4.390 4.120 0.029 0.000 0.308 982 V C -2.387 173.698 176.094 -0.016 0.000 1.099 982 V CA -2.607 59.709 62.300 0.026 0.000 0.920 982 V CB 4.398 36.259 31.823 0.063 0.000 1.014 982 V HN 0.775 8.973 8.190 0.013 0.000 0.425 983 K N 8.875 129.269 120.400 -0.011 0.000 2.312 983 K HA 0.052 4.511 4.320 -0.042 -0.164 0.287 983 K C -0.915 175.673 176.600 -0.021 0.000 1.062 983 K CA -0.018 56.255 56.287 -0.024 0.000 0.934 983 K CB -0.159 32.336 32.500 -0.010 0.000 1.027 983 K HN 0.264 8.515 8.250 0.002 0.000 0.478 984 L N 6.452 127.647 121.223 -0.047 0.000 2.334 984 L HA 0.317 4.655 4.340 -0.004 0.000 0.276 984 L C -0.963 175.936 176.870 0.048 0.000 1.014 984 L CA -1.129 53.687 54.840 -0.041 0.000 0.815 984 L CB 2.612 44.528 42.059 -0.238 0.000 1.268 984 L HN 0.323 8.514 8.230 -0.064 0.000 0.428 985 R N 1.994 122.585 120.500 0.152 0.000 2.543 985 R HA 0.376 4.772 4.340 0.093 0.000 0.268 985 R C -1.926 174.502 176.300 0.214 0.000 1.067 985 R CA -2.333 53.854 56.100 0.145 0.000 1.142 985 R CB -0.299 30.072 30.300 0.118 0.000 1.110 985 R HN 0.001 8.389 8.270 0.198 0.000 0.549 986 P HA -0.391 4.284 4.420 0.170 -0.153 0.267 986 P C -0.240 177.120 177.300 0.099 0.000 1.200 986 P CA 0.284 63.464 63.100 0.132 0.000 0.772 986 P CB 0.127 31.872 31.700 0.075 0.000 0.855 987 G N 1.399 110.246 108.800 0.079 0.000 2.334 987 G HA2 -0.165 3.748 3.960 -0.079 0.000 0.315 987 G HA3 -0.165 3.691 3.960 -0.174 0.000 0.315 987 G C -2.809 171.985 174.900 -0.175 0.000 1.284 987 G CA -0.250 44.797 45.100 -0.088 0.000 0.985 987 G HN 0.163 8.530 8.290 0.129 0.000 0.504 988 K N 0.854 121.005 120.400 -0.415 0.000 2.138 988 K HA 0.840 5.111 4.320 -0.355 -0.164 0.263 988 K C -1.160 174.854 176.600 -0.976 0.000 0.965 988 K CA -1.304 54.672 56.287 -0.519 0.000 0.868 988 K CB 2.581 34.816 32.500 -0.441 0.000 1.083 988 K HN 0.216 8.221 8.250 -0.408 0.000 0.443 989 Y N 1.748 121.575 120.300 -0.789 0.000 2.499 989 Y HA 0.270 4.449 4.550 -0.618 0.000 0.347 989 Y C -1.100 174.233 175.900 -0.945 0.000 0.987 989 Y CA -1.434 56.154 58.100 -0.854 0.000 1.044 989 Y CB 4.209 42.030 38.460 -1.066 0.000 1.245 989 Y HN 0.423 8.284 8.280 -0.699 0.000 0.461 990 Y N -0.880 119.199 120.300 -0.368 0.000 2.341 990 Y HA 0.345 4.955 4.550 -0.153 -0.152 0.337 990 Y C -1.537 174.283 175.900 -0.134 0.000 1.014 990 Y CA -1.552 56.353 58.100 -0.325 0.000 1.111 990 Y CB 2.723 40.821 38.460 -0.603 0.000 1.194 990 Y HN 0.662 8.696 8.280 -0.409 0.000 0.462 991 L N 4.117 125.521 121.223 0.302 0.000 2.372 991 L HA 0.550 5.262 4.340 0.382 -0.143 0.274 991 L C -2.452 174.702 176.870 0.473 0.000 0.988 991 L CA -1.228 53.838 54.840 0.376 0.000 0.833 991 L CB 3.565 45.811 42.059 0.312 0.000 1.236 991 L HN 0.644 9.089 8.230 0.358 0.000 0.410 992 L N 8.230 129.751 121.223 0.497 0.000 2.264 992 L HA 0.621 5.299 4.340 0.330 -0.141 0.289 992 L C -2.249 174.893 176.870 0.454 0.000 1.044 992 L CA -1.432 53.660 54.840 0.420 0.000 0.807 992 L CB 2.279 44.573 42.059 0.392 0.000 1.192 992 L HN 0.634 9.189 8.230 0.541 0.000 0.425 993 V N 8.216 128.328 119.914 0.330 0.000 2.370 993 V HA 0.412 4.829 4.120 0.260 -0.142 0.279 993 V C -1.265 174.937 176.094 0.179 0.000 1.029 993 V CA -1.564 60.865 62.300 0.215 0.000 0.870 993 V CB 0.140 31.999 31.823 0.061 0.000 0.984 993 V HN 0.469 8.823 8.190 0.273 0.000 0.451 994 Y N 3.175 123.495 120.300 0.034 0.000 2.625 994 Y HA 0.847 5.552 4.550 0.018 -0.145 0.338 994 Y C -2.977 172.932 175.900 0.016 0.000 1.123 994 Y CA -2.716 55.401 58.100 0.029 0.000 1.046 994 Y CB 3.714 42.202 38.460 0.047 0.000 1.299 994 Y HN 0.643 8.839 8.280 -0.140 0.000 0.464 995 K N -1.116 119.330 120.400 0.078 0.000 2.267 995 K HA 0.476 4.695 4.320 -0.364 -0.117 0.246 995 K C -1.128 175.539 176.600 0.111 0.000 0.954 995 K CA -1.462 54.778 56.287 -0.080 0.000 0.824 995 K CB 3.182 35.736 32.500 0.090 0.000 1.167 995 K HN -0.116 8.274 8.250 0.233 0.000 0.431 996 Y N -4.089 116.229 120.300 0.030 0.000 2.471 996 Y HA 0.310 4.926 4.550 0.110 0.000 0.249 996 Y C -0.463 175.471 175.900 0.056 0.000 1.116 996 Y CA -1.286 56.852 58.100 0.064 0.000 1.240 996 Y CB 1.130 39.611 38.460 0.036 0.000 1.251 996 Y HN 0.424 8.282 8.280 -0.704 0.000 0.527 997 S N -1.908 113.695 115.700 -0.161 0.000 2.552 997 S HA 0.184 4.688 4.470 0.057 0.000 0.272 997 S C -0.555 174.068 174.600 0.039 0.000 1.150 997 S CA -0.463 57.733 58.200 -0.006 0.000 0.849 997 S CB 2.025 65.248 63.200 0.038 0.000 1.113 997 S HN -0.470 7.602 8.310 -0.397 0.000 0.458 998 G N 2.753 111.594 108.800 0.070 0.000 2.598 998 G HA2 -0.362 3.622 3.960 0.039 0.000 0.244 998 G HA3 -0.362 3.668 3.960 0.116 0.000 0.244 998 G C -1.936 172.985 174.900 0.034 0.000 1.302 998 G CA 0.130 45.275 45.100 0.075 0.000 0.903 998 G HN 0.240 8.564 8.290 0.057 0.000 0.575 999 S N 0.342 115.950 115.700 -0.153 0.000 2.537 999 S HA 0.693 5.036 4.470 -0.472 -0.155 0.270 999 S C -0.811 173.161 174.600 -1.045 0.000 1.142 999 S CA -0.352 57.562 58.200 -0.477 0.000 0.870 999 S CB 3.502 66.554 63.200 -0.247 0.000 1.112 999 S HN 0.075 8.315 8.310 -0.116 0.000 0.466 1000 G N 0.217 108.119 108.800 -1.496 0.000 2.356 1000 G HA2 0.124 3.730 3.960 -0.590 0.000 0.294 1000 G HA3 0.124 3.270 3.960 -1.357 0.000 0.294 1000 G C -2.870 171.712 174.900 -0.531 0.000 1.423 1000 G CA 0.650 45.089 45.100 -1.102 0.000 0.806 1000 G HN -0.347 7.165 8.290 -1.298 0.000 0.527 1001 N N -0.544 118.074 118.700 -0.137 0.000 2.492 1001 N HA 0.603 5.333 4.740 -0.018 0.000 0.289 1001 N C -0.972 174.688 175.510 0.251 0.000 1.133 1001 N CA -0.137 52.924 53.050 0.018 0.000 0.961 1001 N CB 3.362 41.825 38.487 -0.039 0.000 1.186 1001 N HN 0.054 8.694 8.380 -0.133 -0.340 0.493 1002 Y N -3.261 117.126 120.300 0.146 0.000 2.625 1002 Y HA 0.682 5.440 4.550 0.136 -0.126 0.338 1002 Y C -2.399 173.549 175.900 0.080 0.000 1.123 1002 Y CA -2.243 55.942 58.100 0.142 0.000 1.046 1002 Y CB 2.933 41.499 38.460 0.176 0.000 1.299 1002 Y HN 0.549 8.667 8.280 -0.272 0.000 0.464 1003 E N -0.942 119.376 120.200 0.197 0.000 2.212 1003 E HA 0.815 5.335 4.350 0.001 -0.170 0.268 1003 E C -1.977 174.743 176.600 0.200 0.000 0.902 1003 E CA -1.807 54.655 56.400 0.103 0.000 0.779 1003 E CB 4.404 34.128 29.700 0.040 0.000 1.172 1003 E HN 0.156 8.672 8.360 0.259 0.000 0.409 1004 L N 3.097 124.379 121.223 0.099 0.000 2.408 1004 L HA 0.761 5.269 4.340 0.001 -0.168 0.268 1004 L C -2.243 174.559 176.870 -0.114 0.000 0.986 1004 L CA -1.180 53.654 54.840 -0.011 0.000 0.820 1004 L CB 4.214 46.219 42.059 -0.089 0.000 1.303 1004 L HN 0.525 8.779 8.230 0.040 0.000 0.411 1005 R N 3.840 124.254 120.500 -0.142 0.000 2.744 1005 R HA 0.474 4.867 4.340 -0.164 -0.151 0.279 1005 R C -2.036 174.125 176.300 -0.231 0.000 0.977 1005 R CA -1.778 54.228 56.100 -0.157 0.000 0.906 1005 R CB 4.449 34.694 30.300 -0.092 0.000 1.197 1005 R HN 0.469 8.660 8.270 -0.133 0.000 0.463 1006 V N 3.582 123.346 119.914 -0.251 0.000 2.257 1006 V HA 0.186 4.111 4.120 -0.325 0.000 0.269 1006 V C -1.196 174.850 176.094 -0.080 0.000 1.040 1006 V CA -1.339 60.787 62.300 -0.289 0.000 0.813 1006 V CB -1.121 30.350 31.823 -0.588 0.000 1.065 1006 V HN 0.616 8.669 8.190 -0.229 0.000 0.457 1007 N N 8.624 127.261 118.700 -0.104 0.000 2.529 1007 N HA 0.569 5.492 4.740 -0.031 -0.202 0.278 1007 N C -0.908 174.522 175.510 -0.133 0.000 1.146 1007 N CA 0.009 53.017 53.050 -0.070 0.000 0.980 1007 N CB 1.710 40.157 38.487 -0.068 0.000 1.124 1007 N HN 0.156 8.453 8.380 -0.137 0.000 0.458 1008 K N 0.000 120.310 120.400 -0.150 0.000 2.780 1008 K HA 0.000 4.154 4.320 -0.276 0.000 0.191 1008 K CA 0.000 56.113 56.287 -0.289 0.000 0.838 1008 K CB 0.000 32.066 32.500 -0.724 0.000 1.064 1008 K HN 0.000 8.479 8.250 -0.083 -0.280 0.543