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 1gkn_1_A DATA FIRST_RESID 897 DATA SEQUENCE EAEAHcQAPD HFLFAKLKTQ TTASDFPIGT SLKYEcRPEY YGRPFSITcL DATA SEQUENCE DNLVWSSPKD VcKRKScKTP PDPVNGMVHV ITDIQVGSRI TYScTTGHRL DATA SEQUENCE IGHSSAEcIL SGNTAHWSTK PPIcQRIP 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 897 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 897 E C 0.000 176.590 176.600 -0.017 0.000 1.382 897 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 897 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 898 A N 5.890 128.694 122.820 -0.027 0.000 3.124 898 A HA 0.097 4.353 4.320 -0.108 0.000 0.204 898 A C -1.660 175.817 177.584 -0.178 0.000 1.231 898 A CA 0.080 52.066 52.037 -0.085 0.000 1.295 898 A CB 0.509 19.495 19.000 -0.023 0.000 1.221 898 A HN 0.265 8.406 8.150 -0.014 0.000 0.744 899 E N 0.896 121.027 120.200 -0.116 0.000 2.413 899 E HA -0.175 4.169 4.350 -0.009 0.000 0.263 899 E C -0.492 175.969 176.600 -0.231 0.000 1.015 899 E CA 0.237 56.579 56.400 -0.098 0.000 0.916 899 E CB 0.520 30.194 29.700 -0.043 0.000 0.947 899 E HN -0.102 8.212 8.360 -0.077 0.000 0.440 900 A N 2.888 125.618 122.820 -0.150 0.000 2.435 900 A HA -0.246 4.110 4.320 0.060 0.000 0.686 900 A C -2.240 175.079 177.584 -0.441 0.000 0.138 900 A CA 0.909 52.871 52.037 -0.126 0.000 0.024 900 A CB 0.119 19.056 19.000 -0.105 0.000 3.974 900 A HN 0.471 8.632 8.150 0.018 0.000 0.548 901 H N -0.889 118.174 119.070 -0.013 0.000 2.974 901 H HA 0.296 4.834 4.556 -0.031 0.000 0.366 901 H C -0.686 174.635 175.328 -0.011 0.000 1.155 901 H CA -1.143 54.900 56.048 -0.009 0.000 1.186 901 H CB 3.867 33.643 29.762 0.023 0.000 1.799 901 H HN -0.214 8.155 8.280 0.150 0.000 0.541 902 c N 3.337 121.959 118.600 0.036 0.000 2.555 902 c HA 0.173 4.704 4.570 -0.066 0.000 0.385 902 c C 0.130 174.348 174.090 0.213 0.000 1.296 902 c CA -1.714 54.569 56.329 -0.076 0.000 1.757 902 c CB -0.922 41.215 42.510 -0.622 0.000 2.445 902 c HN 0.521 8.753 8.230 0.003 0.000 0.571 903 Q N 4.585 124.541 119.800 0.260 0.000 2.614 903 Q HA -0.228 4.287 4.340 0.291 0.000 0.244 903 Q C 1.139 177.428 176.000 0.481 0.000 1.097 903 Q CA 0.174 56.171 55.803 0.324 0.000 0.986 903 Q CB 0.619 29.488 28.738 0.217 0.000 1.308 903 Q HN 0.328 8.703 8.270 0.175 0.000 0.546 904 A N 0.284 123.309 122.820 0.342 0.000 2.584 904 A HA -0.132 4.380 4.320 0.320 0.000 0.239 904 A C -1.603 175.938 177.584 -0.072 0.000 1.043 904 A CA -0.967 51.194 52.037 0.206 0.000 0.756 904 A CB -0.515 18.566 19.000 0.136 0.000 0.963 904 A HN 0.314 8.630 8.150 0.276 0.000 0.511 905 P HA -0.062 3.551 4.420 -1.346 0.000 0.268 905 P C -0.539 176.407 177.300 -0.590 0.000 1.204 905 P CA -0.384 62.091 63.100 -1.042 0.000 0.768 905 P CB 0.498 31.256 31.700 -1.570 0.000 0.842 906 D N 2.131 122.281 120.400 -0.416 0.000 2.378 906 D HA -0.195 4.250 4.640 -0.325 0.000 0.238 906 D C -0.247 175.941 176.300 -0.186 0.000 1.180 906 D CA -0.029 53.810 54.000 -0.270 0.000 0.895 906 D CB 0.889 41.593 40.800 -0.160 0.000 1.192 906 D HN -0.028 8.080 8.370 -0.436 0.000 0.438 907 H N 0.972 120.039 119.070 -0.005 0.000 2.767 907 H HA -0.039 4.548 4.556 0.051 0.000 0.316 907 H C -0.354 174.989 175.328 0.025 0.000 1.059 907 H CA 0.553 56.616 56.048 0.025 0.000 1.461 907 H CB 0.375 30.114 29.762 -0.038 0.000 1.475 907 H HN 0.406 8.595 8.280 -0.151 0.000 0.531 908 F N 4.629 124.403 119.950 -0.293 0.000 2.446 908 F HA -0.050 4.040 4.527 -0.729 0.000 0.292 908 F C 1.141 176.388 175.800 -0.923 0.000 1.096 908 F CA -0.037 57.534 58.000 -0.716 0.000 1.438 908 F CB 0.585 39.193 39.000 -0.653 0.000 1.107 908 F HN 0.524 9.018 8.300 0.322 0.000 0.546 909 L N -6.152 114.922 121.223 -0.248 0.000 3.015 909 L HA -0.506 3.772 4.340 -0.103 0.000 0.389 909 L C -0.670 176.084 176.870 -0.194 0.000 0.737 909 L CA 2.438 57.155 54.840 -0.205 0.000 3.213 909 L CB -1.760 40.183 42.059 -0.193 0.000 0.600 909 L HN 0.204 8.410 8.230 -0.041 0.000 0.774 910 F N -6.090 113.786 119.950 -0.125 0.000 2.693 910 F HA 0.174 4.369 4.527 -0.553 0.000 0.303 910 F C -1.430 174.194 175.800 -0.292 0.000 1.143 910 F CA -2.339 55.363 58.000 -0.497 0.000 1.389 910 F CB -1.058 37.357 39.000 -0.976 0.000 1.060 910 F HN -0.557 6.934 8.300 -1.164 0.110 0.535 911 A N -1.377 121.502 122.820 0.099 0.000 2.491 911 A HA 0.313 4.790 4.320 0.061 -0.120 0.293 911 A C -1.499 176.112 177.584 0.046 0.000 1.047 911 A CA -0.478 51.632 52.037 0.122 0.000 0.735 911 A CB 2.615 21.775 19.000 0.266 0.000 1.281 911 A HN -0.506 7.505 8.150 -0.034 0.119 0.398 912 K N 3.237 123.607 120.400 -0.050 0.000 2.183 912 K HA 0.300 4.568 4.320 -0.087 0.000 0.274 912 K C -0.363 176.039 176.600 -0.330 0.000 1.009 912 K CA -1.767 54.445 56.287 -0.125 0.000 0.888 912 K CB 1.671 34.112 32.500 -0.097 0.000 1.078 912 K HN 0.334 8.549 8.250 -0.058 0.000 0.459 913 L N 5.045 125.964 121.223 -0.507 0.000 2.573 913 L HA -0.249 3.052 4.340 -1.732 0.000 0.290 913 L C -0.038 176.533 176.870 -0.499 0.000 1.247 913 L CA 1.561 55.880 54.840 -0.869 0.000 0.876 913 L CB 0.029 41.725 42.059 -0.606 0.000 1.123 913 L HN 0.489 8.521 8.230 -0.330 0.000 0.505 914 K N 4.005 124.110 120.400 -0.491 0.000 3.262 914 K HA 0.295 4.493 4.320 -0.203 0.000 0.166 914 K C -2.042 174.451 176.600 -0.178 0.000 1.091 914 K CA -1.547 54.585 56.287 -0.259 0.000 0.798 914 K CB 1.356 33.728 32.500 -0.213 0.000 0.953 914 K HN 0.480 8.318 8.250 -0.686 0.000 0.588 915 T N -1.082 113.387 114.554 -0.142 0.000 3.225 915 T HA 0.092 4.420 4.350 -0.036 0.000 0.356 915 T C -1.656 173.037 174.700 -0.011 0.000 1.460 915 T CA -0.177 61.893 62.100 -0.050 0.000 1.126 915 T CB 2.769 71.634 68.868 -0.005 0.000 1.321 915 T HN -0.650 7.490 8.240 -0.166 0.000 0.478 916 Q N 4.790 124.594 119.800 0.006 0.000 2.262 916 Q HA -0.122 4.215 4.340 -0.006 0.000 0.298 916 Q C -0.722 175.298 176.000 0.033 0.000 1.083 916 Q CA 0.468 56.276 55.803 0.009 0.000 0.962 916 Q CB 0.128 28.870 28.738 0.006 0.000 1.104 916 Q HN 0.306 8.579 8.270 0.005 0.000 0.376 917 T N -0.660 113.903 114.554 0.015 0.000 3.041 917 T HA 0.131 4.456 4.350 -0.041 0.000 0.321 917 T C -0.928 173.746 174.700 -0.043 0.000 1.184 917 T CA -0.853 61.247 62.100 0.000 0.000 1.050 917 T CB 1.706 70.650 68.868 0.126 0.000 1.159 917 T HN -0.030 8.210 8.240 0.000 0.000 0.469 918 T N 0.171 114.662 114.554 -0.106 0.000 3.884 918 T HA 0.518 4.835 4.350 -0.056 0.000 0.284 918 T C -1.435 173.190 174.700 -0.125 0.000 0.961 918 T CA -0.590 61.459 62.100 -0.086 0.000 1.071 918 T CB 0.401 69.232 68.868 -0.062 0.000 1.121 918 T HN 0.382 8.520 8.240 -0.171 0.000 0.496 919 A N 0.747 123.452 122.820 -0.192 0.000 2.597 919 A HA 0.180 4.426 4.320 -0.123 0.000 0.292 919 A C -0.968 176.487 177.584 -0.216 0.000 1.057 919 A CA -0.134 51.778 52.037 -0.208 0.000 0.674 919 A CB 1.141 19.985 19.000 -0.261 0.000 1.278 919 A HN -0.522 7.502 8.150 -0.211 0.000 0.416 920 S N -1.348 114.306 115.700 -0.077 0.000 2.388 920 S HA -0.030 4.547 4.470 0.179 0.000 0.223 920 S C -0.956 173.751 174.600 0.178 0.000 1.034 920 S CA 1.148 59.397 58.200 0.083 0.000 0.963 920 S CB 0.585 63.830 63.200 0.075 0.000 0.827 920 S HN 0.147 8.413 8.310 -0.073 0.000 0.481 921 D N 1.106 121.532 120.400 0.042 0.000 2.295 921 D HA -0.007 4.807 4.640 0.289 0.000 0.248 921 D C -0.653 175.693 176.300 0.077 0.000 1.154 921 D CA 0.269 54.342 54.000 0.121 0.000 0.857 921 D CB 0.123 40.901 40.800 -0.037 0.000 1.117 921 D HN -0.520 7.823 8.370 -0.044 0.000 0.468 922 F N 3.274 123.322 119.950 0.163 0.000 2.399 922 F HA 0.310 4.920 4.527 0.139 0.000 0.334 922 F C -1.743 174.118 175.800 0.101 0.000 1.097 922 F CA -2.800 55.292 58.000 0.154 0.000 1.076 922 F CB 1.483 40.639 39.000 0.261 0.000 1.162 922 F HN 0.103 8.835 8.300 0.719 0.000 0.495 923 P HA 0.085 4.602 4.420 0.162 0.000 0.281 923 P C -1.125 176.166 177.300 -0.015 0.000 1.252 923 P CA -0.624 62.552 63.100 0.125 0.000 0.778 923 P CB 0.729 32.489 31.700 0.100 0.000 0.895 924 I N 0.976 121.477 120.570 -0.115 0.000 2.932 924 I HA -0.558 3.469 4.170 -0.239 0.000 0.295 924 I C 1.195 177.243 176.117 -0.115 0.000 1.227 924 I CA 1.388 62.588 61.300 -0.167 0.000 1.429 924 I CB 0.093 37.989 38.000 -0.173 0.000 1.339 924 I HN 0.054 8.170 8.210 -0.157 0.000 0.589 925 G N 6.778 115.507 108.800 -0.120 0.000 2.546 925 G HA2 -0.358 3.571 3.960 -0.052 0.000 0.285 925 G HA3 -0.358 3.623 3.960 -0.060 -0.057 0.285 925 G C -1.283 173.601 174.900 -0.026 0.000 1.105 925 G CA 0.010 45.072 45.100 -0.064 0.000 1.189 925 G HN 0.437 8.490 8.290 -0.168 0.136 0.534 926 T N 0.272 114.813 114.554 -0.021 0.000 3.933 926 T HA 0.115 4.503 4.350 0.063 0.000 0.379 926 T C -1.732 173.032 174.700 0.108 0.000 1.232 926 T CA -0.182 61.951 62.100 0.055 0.000 1.122 926 T CB 1.876 70.804 68.868 0.100 0.000 1.239 926 T HN -0.572 7.629 8.240 -0.065 0.000 0.475 927 S N 6.843 122.629 115.700 0.144 0.000 2.475 927 S HA 0.198 4.942 4.470 0.249 -0.125 0.281 927 S C -0.867 173.886 174.600 0.256 0.000 1.198 927 S CA -0.298 58.026 58.200 0.206 0.000 1.063 927 S CB 0.810 64.103 63.200 0.156 0.000 0.972 927 S HN 0.211 8.590 8.310 0.114 0.000 0.486 928 L N 5.776 127.209 121.223 0.351 0.000 2.275 928 L HA 0.182 4.673 4.340 0.253 0.000 0.288 928 L C -1.833 175.210 176.870 0.289 0.000 1.046 928 L CA -1.232 53.796 54.840 0.314 0.000 0.805 928 L CB 2.011 44.276 42.059 0.344 0.000 1.193 928 L HN 0.109 8.597 8.230 0.429 0.000 0.426 929 K N 6.254 126.725 120.400 0.118 0.000 2.276 929 K HA 0.261 4.825 4.320 0.080 -0.196 0.283 929 K C -1.094 175.417 176.600 -0.149 0.000 1.044 929 K CA -1.119 55.181 56.287 0.022 0.000 0.944 929 K CB 0.647 33.120 32.500 -0.045 0.000 1.012 929 K HN -0.106 8.185 8.250 0.068 0.000 0.472 930 Y N 4.816 124.868 120.300 -0.414 0.000 2.354 930 Y HA 0.309 4.770 4.550 -0.386 -0.143 0.330 930 Y C -1.606 173.896 175.900 -0.663 0.000 1.011 930 Y CA -1.185 56.576 58.100 -0.566 0.000 1.099 930 Y CB 3.685 41.701 38.460 -0.740 0.000 1.179 930 Y HN 0.066 8.238 8.280 -0.181 0.000 0.442 931 E N 2.599 122.624 120.200 -0.293 0.000 2.156 931 E HA 0.403 4.600 4.350 -0.256 0.000 0.279 931 E C -0.490 176.040 176.600 -0.118 0.000 0.965 931 E CA -1.605 54.669 56.400 -0.210 0.000 0.789 931 E CB 2.337 31.960 29.700 -0.128 0.000 1.098 931 E HN 0.026 8.224 8.360 -0.270 0.000 0.397 932 c N 4.350 122.911 118.600 -0.065 0.000 2.801 932 c HA 0.104 4.970 4.570 0.069 -0.255 0.376 932 c C 1.048 175.175 174.090 0.061 0.000 1.323 932 c CA 0.428 56.780 56.329 0.037 0.000 2.170 932 c CB 0.018 42.584 42.510 0.093 0.000 2.650 932 c HN 0.691 8.863 8.230 -0.096 0.000 0.736 933 R N 1.047 121.599 120.500 0.087 0.000 2.560 933 R HA 0.239 4.645 4.340 0.108 0.000 0.270 933 R C -0.341 176.131 176.300 0.287 0.000 1.074 933 R CA -1.307 54.907 56.100 0.189 0.000 1.140 933 R CB -0.613 29.829 30.300 0.237 0.000 1.073 933 R HN -0.283 7.950 8.270 -0.063 0.000 0.527 934 P HA -0.310 4.172 4.420 0.102 0.000 0.217 934 P C -0.051 177.321 177.300 0.120 0.000 1.158 934 P CA 2.791 65.965 63.100 0.124 0.000 0.887 934 P CB 0.280 32.024 31.700 0.072 0.000 0.792 935 E N -5.822 114.450 120.200 0.121 0.000 2.357 935 E HA -0.097 4.191 4.350 -0.104 0.000 0.194 935 E C -0.701 175.674 176.600 -0.374 0.000 1.177 935 E CA 0.155 56.488 56.400 -0.111 0.000 0.998 935 E CB -0.666 28.919 29.700 -0.192 0.000 1.106 935 E HN 0.426 8.896 8.360 0.193 0.005 0.470 936 Y N -3.624 116.699 120.300 0.038 0.000 2.597 936 Y HA 0.161 4.863 4.550 -0.070 -0.194 0.340 936 Y C -0.987 174.953 175.900 0.067 0.000 1.097 936 Y CA -1.140 56.952 58.100 -0.014 0.000 1.037 936 Y CB 4.431 42.865 38.460 -0.043 0.000 1.305 936 Y HN -0.955 7.314 8.280 0.238 0.154 0.463 937 Y N -3.777 116.603 120.300 0.135 0.000 2.470 937 Y HA 0.324 4.924 4.550 0.084 0.000 0.341 937 Y C -1.412 174.536 175.900 0.081 0.000 1.021 937 Y CA -1.606 56.541 58.100 0.079 0.000 1.025 937 Y CB 2.277 40.753 38.460 0.027 0.000 1.266 937 Y HN 0.931 8.927 8.280 -0.286 0.113 0.448 938 G N 1.319 110.250 108.800 0.218 0.000 4.112 938 G HA2 -0.183 4.030 3.960 0.094 0.000 0.223 938 G HA3 -0.183 3.905 3.960 0.213 0.000 0.223 938 G C -1.417 173.585 174.900 0.171 0.000 0.883 938 G CA -0.100 45.100 45.100 0.168 0.000 1.195 938 G HN -0.031 8.398 8.290 0.233 0.000 0.730 939 R N -2.585 118.001 120.500 0.142 0.000 3.372 939 R HA -0.266 4.119 4.340 0.075 0.000 0.643 939 R C -2.862 173.481 176.300 0.071 0.000 0.324 939 R CA -0.083 56.076 56.100 0.098 0.000 1.971 939 R CB -1.878 28.480 30.300 0.097 0.000 0.913 939 R HN 0.040 8.403 8.270 0.155 0.000 0.626 940 P HA 0.202 4.613 4.420 -0.259 -0.146 0.281 940 P C -1.042 176.238 177.300 -0.033 0.000 1.286 940 P CA -0.339 62.695 63.100 -0.111 0.000 0.772 940 P CB 0.259 31.906 31.700 -0.088 0.000 0.862 941 F N 4.783 124.782 119.950 0.080 0.000 2.390 941 F HA 0.380 4.948 4.527 0.069 0.000 0.314 941 F C -1.592 174.262 175.800 0.090 0.000 1.012 941 F CA -2.196 55.852 58.000 0.079 0.000 1.122 941 F CB 0.859 39.908 39.000 0.082 0.000 1.829 941 F HN -0.438 7.386 8.300 -0.794 0.000 0.557 942 S N -1.819 114.234 115.700 0.589 0.000 2.579 942 S HA 0.566 5.489 4.470 0.387 -0.221 0.290 942 S C -1.117 173.681 174.600 0.329 0.000 1.123 942 S CA -0.480 57.953 58.200 0.388 0.000 0.894 942 S CB 2.851 66.192 63.200 0.235 0.000 1.095 942 S HN -0.224 8.474 8.310 0.647 0.000 0.450 943 I N -1.589 119.154 120.570 0.289 0.000 2.304 943 I HA 0.446 4.767 4.170 0.250 0.000 0.291 943 I C -0.440 175.939 176.117 0.438 0.000 1.018 943 I CA -1.714 59.781 61.300 0.326 0.000 1.260 943 I CB 0.556 38.723 38.000 0.278 0.000 1.390 943 I HN -0.025 8.332 8.210 0.246 0.000 0.475 944 T N 9.778 124.481 114.554 0.248 0.000 2.794 944 T HA 0.093 4.661 4.350 0.118 -0.147 0.296 944 T C -0.066 174.605 174.700 -0.048 0.000 0.949 944 T CA 0.319 62.486 62.100 0.111 0.000 1.101 944 T CB 0.308 69.214 68.868 0.063 0.000 0.905 944 T HN 0.195 8.555 8.240 0.200 0.000 0.516 945 c N 9.072 127.510 118.600 -0.271 0.000 2.624 945 c HA 0.027 4.367 4.570 -0.675 -0.175 0.397 945 c C 1.667 175.609 174.090 -0.247 0.000 1.331 945 c CA 1.221 57.248 56.329 -0.503 0.000 1.716 945 c CB -1.984 40.138 42.510 -0.646 0.000 2.452 945 c HN 0.315 8.426 8.230 -0.199 0.000 0.586 946 L N 7.219 128.322 121.223 -0.200 0.000 2.071 946 L HA -0.204 4.083 4.340 -0.089 0.000 0.201 946 L C 0.536 177.340 176.870 -0.110 0.000 1.076 946 L CA 2.566 57.338 54.840 -0.114 0.000 0.755 946 L CB 0.613 42.628 42.059 -0.073 0.000 0.915 946 L HN 0.590 8.681 8.230 -0.232 0.000 0.445 947 D N -5.995 114.334 120.400 -0.118 0.000 1.502 947 D HA -0.104 4.467 4.640 -0.114 0.000 0.842 947 D C -0.689 175.560 176.300 -0.085 0.000 0.381 947 D CA 0.853 54.793 54.000 -0.099 0.000 1.367 947 D CB 0.235 40.993 40.800 -0.071 0.000 0.980 947 D HN -0.178 8.113 8.370 -0.131 0.000 0.382 948 N N 1.468 120.126 118.700 -0.070 0.000 2.416 948 N HA -0.048 4.668 4.740 -0.040 0.000 0.215 948 N C -0.743 174.738 175.510 -0.047 0.000 1.208 948 N CA 0.554 53.576 53.050 -0.047 0.000 0.834 948 N CB -0.586 37.883 38.487 -0.029 0.000 1.072 948 N HN 0.350 8.688 8.380 -0.070 0.000 0.472 949 L N -6.632 114.542 121.223 -0.082 0.000 3.608 949 L HA -0.346 3.917 4.340 -0.127 0.000 0.422 949 L C -1.323 175.499 176.870 -0.080 0.000 1.260 949 L CA 0.431 55.223 54.840 -0.079 0.000 0.889 949 L CB -1.098 40.957 42.059 -0.007 0.000 1.821 949 L HN -0.158 7.863 8.230 -0.106 0.145 0.884 950 V N -3.130 116.698 119.914 -0.144 0.000 3.007 950 V HA 0.361 4.519 4.120 0.063 0.000 0.311 950 V C -2.098 173.885 176.094 -0.184 0.000 1.120 950 V CA -1.935 60.327 62.300 -0.063 0.000 0.980 950 V CB 3.448 35.279 31.823 0.012 0.000 1.033 950 V HN -0.624 7.453 8.190 -0.174 0.009 0.429 951 W N 3.465 124.754 121.300 -0.018 0.000 2.376 951 W HA 0.286 5.086 4.660 -0.015 -0.148 0.322 951 W C -0.409 176.101 176.519 -0.016 0.000 1.160 951 W CA -1.428 55.905 57.345 -0.019 0.000 1.218 951 W CB 0.736 30.178 29.460 -0.031 0.000 1.205 951 W HN -0.110 8.321 8.180 0.418 0.000 0.559 952 S N 2.864 118.673 115.700 0.182 0.000 2.561 952 S HA -0.228 4.278 4.470 0.059 0.000 0.294 952 S C 0.193 174.848 174.600 0.092 0.000 1.294 952 S CA 0.559 58.820 58.200 0.101 0.000 1.055 952 S CB 0.583 63.833 63.200 0.085 0.000 0.819 952 S HN 0.175 8.475 8.310 0.179 0.117 0.503 953 S N 2.725 118.447 115.700 0.038 0.000 2.414 953 S HA 0.158 4.629 4.470 0.001 0.000 0.290 953 S C -1.630 172.948 174.600 -0.036 0.000 1.160 953 S CA -1.459 56.740 58.200 -0.001 0.000 1.069 953 S CB -0.189 63.002 63.200 -0.014 0.000 1.012 953 S HN 0.022 8.349 8.310 0.028 0.000 0.510 954 P HA 0.177 4.518 4.420 -0.132 0.000 0.282 954 P C -0.294 176.911 177.300 -0.158 0.000 1.262 954 P CA -0.413 62.593 63.100 -0.155 0.000 0.773 954 P CB 0.626 32.160 31.700 -0.277 0.000 0.879 955 K N 4.090 124.410 120.400 -0.133 0.000 2.976 955 K HA 0.022 4.283 4.320 -0.098 0.000 0.335 955 K C 0.376 176.893 176.600 -0.138 0.000 0.990 955 K CA -0.318 55.904 56.287 -0.109 0.000 1.231 955 K CB 0.137 32.595 32.500 -0.070 0.000 1.331 955 K HN 0.019 8.197 8.250 -0.120 0.000 0.556 956 D N 0.849 121.185 120.400 -0.107 0.000 2.801 956 D HA 0.056 4.607 4.640 -0.149 0.000 0.232 956 D C -0.299 175.930 176.300 -0.118 0.000 1.128 956 D CA 0.220 54.150 54.000 -0.118 0.000 1.003 956 D CB -2.284 38.467 40.800 -0.081 0.000 1.110 956 D HN 0.201 8.523 8.370 -0.079 0.000 0.477 957 V N -2.773 117.047 119.914 -0.158 0.000 2.300 957 V HA 0.028 4.128 4.120 -0.034 0.000 0.241 957 V C -0.007 176.048 176.094 -0.064 0.000 1.034 957 V CA 1.740 63.983 62.300 -0.095 0.000 1.021 957 V CB 0.089 31.810 31.823 -0.170 0.000 0.662 957 V HN -0.377 7.611 8.190 -0.213 0.075 0.458 958 c N 1.267 119.780 118.600 -0.145 0.000 2.452 958 c HA -0.062 4.468 4.570 -0.066 0.000 0.379 958 c C -1.196 172.670 174.090 -0.373 0.000 1.275 958 c CA 0.192 56.401 56.329 -0.199 0.000 2.056 958 c CB -1.456 40.887 42.510 -0.279 0.000 2.506 958 c HN 0.069 8.154 8.230 -0.242 0.000 0.560 959 K N 5.253 125.422 120.400 -0.384 0.000 2.550 959 K HA 0.237 4.375 4.320 -0.304 0.000 0.252 959 K C -1.749 174.551 176.600 -0.499 0.000 0.943 959 K CA -1.411 54.603 56.287 -0.456 0.000 0.806 959 K CB 3.798 35.948 32.500 -0.583 0.000 1.289 959 K HN -0.085 7.947 8.250 -0.363 0.000 0.435 960 R N 4.609 124.928 120.500 -0.302 0.000 2.638 960 R HA -0.266 3.673 4.340 -0.961 -0.175 0.268 960 R C 0.357 176.513 176.300 -0.241 0.000 1.006 960 R CA 1.023 56.795 56.100 -0.546 0.000 1.088 960 R CB 0.475 30.443 30.300 -0.554 0.000 0.950 960 R HN 0.341 8.499 8.270 -0.186 0.000 0.419 961 K N 5.503 125.833 120.400 -0.117 0.000 2.518 961 K HA -0.150 4.553 4.320 0.637 0.000 0.276 961 K C -0.754 175.867 176.600 0.036 0.000 0.974 961 K CA 0.934 57.317 56.287 0.160 0.000 0.986 961 K CB 0.473 32.974 32.500 0.002 0.000 0.901 961 K HN 0.222 8.140 8.250 -0.312 0.145 0.497 962 S N -1.551 114.170 115.700 0.036 0.000 2.575 962 S HA 0.295 4.685 4.470 -0.133 0.000 0.278 962 S C -0.628 173.876 174.600 -0.160 0.000 1.139 962 S CA -1.798 56.360 58.200 -0.069 0.000 0.954 962 S CB 1.790 65.005 63.200 0.025 0.000 1.054 962 S HN -0.097 8.229 8.310 0.026 0.000 0.483 963 c N 1.388 119.815 118.600 -0.287 0.000 2.539 963 c HA 0.139 4.561 4.570 -0.247 0.000 0.392 963 c C -0.147 173.896 174.090 -0.078 0.000 1.269 963 c CA -1.863 54.265 56.329 -0.337 0.000 2.250 963 c CB 1.167 43.128 42.510 -0.915 0.000 2.584 963 c HN -0.011 8.000 8.230 -0.364 0.000 0.589 964 K N 1.819 122.249 120.400 0.050 0.000 2.412 964 K HA -0.115 4.261 4.320 0.093 0.000 0.281 964 K C 0.239 177.044 176.600 0.342 0.000 1.027 964 K CA -0.018 56.358 56.287 0.150 0.000 0.989 964 K CB 0.575 33.142 32.500 0.112 0.000 0.935 964 K HN 0.401 8.658 8.250 0.012 0.000 0.475 965 T N 7.819 122.526 114.554 0.254 0.000 2.905 965 T HA -0.072 4.508 4.350 0.384 0.000 0.299 965 T C -1.531 173.255 174.700 0.144 0.000 1.024 965 T CA -0.803 61.440 62.100 0.238 0.000 1.151 965 T CB -0.603 68.331 68.868 0.111 0.000 0.987 965 T HN 0.207 8.546 8.240 0.165 0.000 0.535 966 P HA 0.181 4.594 4.420 -0.011 0.000 0.276 966 P C -2.438 174.821 177.300 -0.068 0.000 1.230 966 P CA -1.794 61.247 63.100 -0.099 0.000 0.776 966 P CB -0.730 30.753 31.700 -0.362 0.000 0.888 967 P HA -0.033 4.379 4.420 -0.014 0.000 0.264 967 P C -1.334 175.948 177.300 -0.031 0.000 1.193 967 P CA -0.379 62.710 63.100 -0.018 0.000 0.763 967 P CB 0.634 32.333 31.700 -0.002 0.000 0.810 968 D N 1.891 122.270 120.400 -0.035 0.000 2.472 968 D HA -0.167 4.437 4.640 -0.060 0.000 0.248 968 D C -1.052 175.236 176.300 -0.019 0.000 1.174 968 D CA -1.617 52.361 54.000 -0.037 0.000 0.883 968 D CB -0.358 40.423 40.800 -0.031 0.000 1.149 968 D HN -0.081 8.272 8.370 -0.029 0.000 0.488 969 P HA 0.002 4.421 4.420 -0.003 0.000 0.271 969 P C -0.817 176.472 177.300 -0.018 0.000 1.216 969 P CA -0.732 62.368 63.100 0.001 0.000 0.776 969 P CB 0.987 32.706 31.700 0.032 0.000 0.881 970 V N 2.306 122.204 119.914 -0.027 0.000 2.625 970 V HA -0.287 3.805 4.120 -0.046 0.000 0.305 970 V C 0.346 176.393 176.094 -0.078 0.000 1.055 970 V CA 1.456 63.727 62.300 -0.048 0.000 1.209 970 V CB -0.526 31.270 31.823 -0.045 0.000 0.877 970 V HN 0.147 8.324 8.190 -0.021 0.000 0.489 971 N N 1.865 120.501 118.700 -0.106 0.000 2.738 971 N HA -0.324 4.326 4.740 -0.150 0.000 0.249 971 N C -0.641 174.815 175.510 -0.089 0.000 1.047 971 N CA 1.208 54.160 53.050 -0.165 0.000 0.707 971 N CB -0.946 37.313 38.487 -0.379 0.000 0.937 971 N HN 0.406 8.734 8.380 -0.087 0.000 0.545 972 G N -3.976 104.800 108.800 -0.039 0.000 2.490 972 G HA2 0.503 4.470 3.960 0.012 0.000 0.308 972 G HA3 0.503 4.548 3.960 0.020 -0.073 0.308 972 G C -2.754 172.150 174.900 0.008 0.000 1.286 972 G CA 0.444 45.546 45.100 0.003 0.000 0.825 972 G HN -0.332 7.934 8.290 -0.041 0.000 0.479 973 M N -3.506 116.101 119.600 0.011 0.000 2.624 973 M HA 0.352 4.799 4.480 -0.055 0.000 0.286 973 M C -3.056 173.141 176.300 -0.171 0.000 1.095 973 M CA -0.182 55.102 55.300 -0.026 0.000 0.865 973 M CB 2.166 34.792 32.600 0.043 0.000 1.762 973 M HN -0.135 8.167 8.290 0.021 0.000 0.527 974 V N 3.568 123.291 119.914 -0.318 0.000 2.439 974 V HA 0.354 4.070 4.120 -0.913 -0.144 0.282 974 V C -0.730 175.127 176.094 -0.396 0.000 1.039 974 V CA -2.500 59.402 62.300 -0.663 0.000 0.913 974 V CB 1.637 32.884 31.823 -0.959 0.000 0.983 974 V HN 0.379 8.430 8.190 -0.231 0.000 0.460 975 H N 9.105 128.044 119.070 -0.218 0.000 2.541 975 H HA 0.345 4.838 4.556 -0.104 0.000 0.316 975 H C -0.655 174.613 175.328 -0.100 0.000 1.043 975 H CA -2.463 53.513 56.048 -0.121 0.000 1.232 975 H CB 0.438 30.157 29.762 -0.071 0.000 1.406 975 H HN 0.836 8.442 8.280 -1.124 0.000 0.469 976 V N 2.193 122.121 119.914 0.023 0.000 2.572 976 V HA 0.021 4.151 4.120 0.016 0.000 0.291 976 V C -0.484 175.644 176.094 0.056 0.000 1.039 976 V CA 0.108 62.427 62.300 0.032 0.000 1.055 976 V CB 0.099 31.951 31.823 0.050 0.000 0.969 976 V HN 0.429 8.636 8.190 0.029 0.000 0.482 977 I N 6.707 127.312 120.570 0.058 0.000 2.439 977 I HA -0.168 4.036 4.170 0.058 0.000 0.251 977 I C 1.060 177.203 176.117 0.043 0.000 1.139 977 I CA 1.562 62.895 61.300 0.054 0.000 1.438 977 I CB -0.883 37.150 38.000 0.055 0.000 1.085 977 I HN 0.780 9.026 8.210 0.060 0.000 0.427 978 T N -6.801 107.779 114.554 0.044 0.000 3.507 978 T HA 0.125 4.492 4.350 0.028 0.000 0.280 978 T C -0.179 174.542 174.700 0.035 0.000 0.976 978 T CA 0.373 62.494 62.100 0.034 0.000 1.096 978 T CB 1.796 70.680 68.868 0.028 0.000 1.168 978 T HN -0.247 8.003 8.240 0.053 0.022 0.463 979 D N 0.734 121.161 120.400 0.046 0.000 4.113 979 D HA 0.201 4.871 4.640 0.051 0.000 0.322 979 D C -2.030 174.320 176.300 0.083 0.000 1.576 979 D CA 0.053 54.082 54.000 0.050 0.000 0.977 979 D CB 3.557 44.372 40.800 0.026 0.000 1.429 979 D HN -0.769 7.632 8.370 0.052 0.000 0.645 980 I N -7.289 113.318 120.570 0.061 0.000 3.013 980 I HA 0.229 4.475 4.170 0.126 0.000 0.321 980 I C -1.668 174.387 176.117 -0.104 0.000 1.497 980 I CA -0.709 60.630 61.300 0.064 0.000 0.862 980 I CB 0.555 38.675 38.000 0.199 0.000 1.654 980 I HN -0.292 7.936 8.210 0.031 0.000 0.609 981 Q N 0.926 120.674 119.800 -0.087 0.000 2.407 981 Q HA 0.092 4.458 4.340 -0.133 -0.106 0.214 981 Q C 2.154 178.035 176.000 -0.198 0.000 1.043 981 Q CA -0.420 55.303 55.803 -0.133 0.000 0.983 981 Q CB 1.033 29.708 28.738 -0.105 0.000 1.211 981 Q HN -0.304 7.941 8.270 -0.042 0.000 0.564 982 V N -3.000 116.787 119.914 -0.211 0.000 3.377 982 V HA -0.131 3.878 4.120 -0.283 -0.059 0.290 982 V C -0.346 175.651 176.094 -0.161 0.000 1.188 982 V CA 0.234 62.399 62.300 -0.224 0.000 1.265 982 V CB -2.896 28.797 31.823 -0.217 0.000 1.011 982 V HN 0.016 8.087 8.190 -0.199 0.000 0.440 983 G N -0.393 108.334 108.800 -0.122 0.000 2.293 983 G HA2 0.067 3.992 3.960 -0.059 0.000 0.180 983 G HA3 0.067 3.991 3.960 -0.060 0.000 0.180 983 G C -1.123 173.763 174.900 -0.023 0.000 1.517 983 G CA 0.198 45.258 45.100 -0.065 0.000 0.645 983 G HN -0.033 8.020 8.290 -0.129 0.159 1.119 984 S N 2.102 117.791 115.700 -0.018 0.000 2.528 984 S HA -0.010 4.483 4.470 0.037 0.000 0.277 984 S C -0.565 174.097 174.600 0.103 0.000 1.297 984 S CA -0.167 58.054 58.200 0.036 0.000 1.052 984 S CB 0.343 63.566 63.200 0.038 0.000 0.917 984 S HN -0.559 7.721 8.310 -0.050 0.000 0.492 985 R N 5.566 126.141 120.500 0.125 0.000 2.346 985 R HA 0.391 4.990 4.340 0.292 -0.083 0.311 985 R C -0.531 175.873 176.300 0.173 0.000 0.983 985 R CA -1.539 54.675 56.100 0.191 0.000 0.880 985 R CB 1.460 31.843 30.300 0.137 0.000 1.100 985 R HN 0.130 8.454 8.270 0.090 0.000 0.453 986 I N -0.676 120.014 120.570 0.201 0.000 2.385 986 I HA 0.457 4.628 4.170 0.002 0.000 0.294 986 I C -0.828 175.246 176.117 -0.073 0.000 0.988 986 I CA -1.714 59.580 61.300 -0.010 0.000 1.265 986 I CB 1.364 39.233 38.000 -0.219 0.000 1.388 986 I HN 0.204 8.618 8.210 0.340 0.000 0.480 987 T N 2.167 116.634 114.554 -0.144 0.000 2.837 987 T HA 0.297 4.699 4.350 0.087 0.000 0.285 987 T C -0.779 173.680 174.700 -0.402 0.000 0.984 987 T CA -2.026 60.014 62.100 -0.099 0.000 1.049 987 T CB 1.281 70.150 68.868 0.001 0.000 0.947 987 T HN -0.006 8.153 8.240 -0.136 0.000 0.472 988 Y N 5.067 125.212 120.300 -0.258 0.000 2.342 988 Y HA 0.082 4.379 4.550 -0.421 0.000 0.334 988 Y C -0.389 175.393 175.900 -0.198 0.000 1.067 988 Y CA -0.699 57.230 58.100 -0.286 0.000 1.128 988 Y CB 1.854 40.214 38.460 -0.168 0.000 1.200 988 Y HN -0.089 8.379 8.280 0.312 0.000 0.464 989 S N 1.791 117.457 115.700 -0.055 0.000 2.649 989 S HA 0.242 4.774 4.470 0.103 0.000 0.274 989 S C -1.102 173.566 174.600 0.114 0.000 1.176 989 S CA -0.363 57.899 58.200 0.103 0.000 0.988 989 S CB 2.783 66.163 63.200 0.302 0.000 1.071 989 S HN 0.065 8.277 8.310 -0.164 0.000 0.478 990 c N 4.468 123.123 118.600 0.091 0.000 2.520 990 c HA -0.043 4.614 4.570 0.054 -0.055 0.376 990 c C 0.456 174.592 174.090 0.076 0.000 1.268 990 c CA -0.234 56.138 56.329 0.071 0.000 2.414 990 c CB 0.178 42.731 42.510 0.071 0.000 2.521 990 c HN 0.568 8.851 8.230 0.088 0.000 0.618 991 T N 3.281 117.865 114.554 0.049 0.000 2.932 991 T HA -0.079 4.301 4.350 0.050 0.000 0.312 991 T C 0.381 175.135 174.700 0.089 0.000 1.071 991 T CA 0.237 62.367 62.100 0.051 0.000 1.128 991 T CB 0.995 69.872 68.868 0.015 0.000 0.984 991 T HN 0.201 8.341 8.240 0.016 0.110 0.549 992 T N 7.589 122.186 114.554 0.072 0.000 2.765 992 T HA -0.214 4.177 4.350 0.067 0.000 0.275 992 T C 0.672 175.440 174.700 0.113 0.000 1.007 992 T CA 2.378 64.522 62.100 0.073 0.000 1.175 992 T CB -0.427 68.468 68.868 0.046 0.000 0.993 992 T HN 0.297 8.569 8.240 0.052 0.000 0.510 993 G N 6.291 115.151 108.800 0.100 0.000 3.031 993 G HA2 -0.228 3.813 3.960 0.134 0.000 0.198 993 G HA3 -0.228 3.727 3.960 -0.009 0.000 0.198 993 G C -1.652 173.232 174.900 -0.026 0.000 1.242 993 G CA 0.029 45.166 45.100 0.060 0.000 0.878 993 G HN 0.338 8.672 8.290 0.073 0.000 0.493 994 H N 3.450 122.525 119.070 0.007 0.000 2.458 994 H HA 0.509 5.185 4.556 0.002 -0.118 0.330 994 H C -0.418 174.914 175.328 0.008 0.000 1.111 994 H CA -0.509 55.542 56.048 0.005 0.000 1.245 994 H CB 1.272 31.036 29.762 0.004 0.000 1.456 994 H HN -0.596 7.960 8.280 0.460 0.000 0.488 995 R N 2.782 123.340 120.500 0.097 0.000 2.486 995 R HA 0.295 4.672 4.340 0.063 0.000 0.286 995 R C -0.799 175.532 176.300 0.051 0.000 0.999 995 R CA -1.659 54.476 56.100 0.058 0.000 0.993 995 R CB 1.503 31.817 30.300 0.024 0.000 1.084 995 R HN 0.529 8.839 8.270 0.066 0.000 0.487 996 L N -0.958 120.286 121.223 0.036 0.000 2.416 996 L HA 0.480 5.109 4.340 0.019 -0.278 0.272 996 L C -0.436 176.421 176.870 -0.023 0.000 1.161 996 L CA 0.300 55.147 54.840 0.013 0.000 0.845 996 L CB 0.491 42.561 42.059 0.018 0.000 1.119 996 L HN 0.178 8.432 8.230 0.041 0.000 0.464 997 I N 2.850 123.391 120.570 -0.048 0.000 2.411 997 I HA 0.105 4.227 4.170 -0.080 0.000 0.284 997 I C -0.532 175.494 176.117 -0.150 0.000 1.012 997 I CA -0.838 60.413 61.300 -0.082 0.000 1.119 997 I CB 1.074 39.039 38.000 -0.058 0.000 1.261 997 I HN -0.316 7.807 8.210 -0.041 0.063 0.448 998 G N 6.484 115.147 108.800 -0.229 0.000 4.386 998 G HA2 -0.137 3.590 3.960 -0.388 0.000 0.185 998 G HA3 -0.137 3.551 3.960 -0.452 0.000 0.185 998 G C -1.615 172.825 174.900 -0.767 0.000 1.725 998 G CA 0.609 45.441 45.100 -0.446 0.000 0.941 998 G HN 0.290 8.466 8.290 -0.190 0.000 0.315 999 H N -0.646 118.335 119.070 -0.148 0.000 4.953 999 H HA 0.433 4.937 4.556 -0.087 0.000 0.298 999 H C -1.169 174.095 175.328 -0.107 0.000 1.255 999 H CA -0.466 55.502 56.048 -0.133 0.000 0.289 999 H CB 3.165 32.817 29.762 -0.183 0.000 1.453 999 H HN -0.261 7.892 8.280 -0.211 0.000 0.517 1000 S N -3.809 111.925 115.700 0.057 0.000 3.299 1000 S HA 0.040 4.535 4.470 0.041 0.000 0.213 1000 S C -1.760 172.898 174.600 0.098 0.000 0.997 1000 S CA 0.709 58.938 58.200 0.050 0.000 1.189 1000 S CB 1.514 64.748 63.200 0.058 0.000 1.106 1000 S HN 0.246 8.596 8.310 0.067 0.000 0.403 1001 S N 0.956 116.707 115.700 0.084 0.000 2.614 1001 S HA 0.267 5.058 4.470 0.349 -0.112 0.259 1001 S C -1.861 172.809 174.600 0.117 0.000 1.118 1001 S CA -0.282 58.019 58.200 0.168 0.000 1.065 1001 S CB 2.066 65.340 63.200 0.123 0.000 1.121 1001 S HN -0.658 7.678 8.310 0.043 0.000 0.458 1002 A N 4.610 127.549 122.820 0.198 0.000 2.328 1002 A HA 0.224 4.570 4.320 0.043 0.000 0.284 1002 A C -1.180 176.598 177.584 0.323 0.000 1.160 1002 A CA -0.736 51.400 52.037 0.166 0.000 0.818 1002 A CB 1.699 20.769 19.000 0.117 0.000 1.087 1002 A HN -0.137 8.278 8.150 0.441 0.000 0.504 1003 E N 2.061 122.417 120.200 0.260 0.000 2.197 1003 E HA 0.118 4.638 4.350 0.282 0.000 0.281 1003 E C -1.493 175.262 176.600 0.258 0.000 0.995 1003 E CA -2.837 53.711 56.400 0.247 0.000 0.808 1003 E CB 0.891 30.659 29.700 0.114 0.000 1.093 1003 E HN 0.072 8.533 8.360 0.167 0.000 0.394 1004 c N 5.112 123.794 118.600 0.136 0.000 2.576 1004 c HA -0.044 4.289 4.570 -0.396 0.000 0.401 1004 c C -1.420 172.532 174.090 -0.231 0.000 1.314 1004 c CA 1.392 57.536 56.329 -0.307 0.000 1.855 1004 c CB -1.220 40.859 42.510 -0.717 0.000 2.537 1004 c HN -0.082 8.259 8.230 0.187 0.000 0.578 1005 I N 1.206 121.610 120.570 -0.277 0.000 3.722 1005 I HA 0.596 4.838 4.170 -0.200 -0.192 0.285 1005 I C -2.513 173.391 176.117 -0.355 0.000 1.140 1005 I CA -2.493 58.656 61.300 -0.251 0.000 1.178 1005 I CB 2.869 40.764 38.000 -0.175 0.000 1.359 1005 I HN -0.184 7.830 8.210 -0.327 0.000 0.456 1006 L N -1.776 119.254 121.223 -0.323 0.000 2.513 1006 L HA 0.231 4.327 4.340 -0.406 0.000 0.261 1006 L C -1.138 175.582 176.870 -0.249 0.000 0.945 1006 L CA 0.039 54.693 54.840 -0.311 0.000 0.848 1006 L CB 3.313 45.260 42.059 -0.187 0.000 1.334 1006 L HN -0.222 7.860 8.230 -0.247 0.000 0.407 1007 S N 5.386 120.952 115.700 -0.223 0.000 2.404 1007 S HA 0.044 4.479 4.470 -0.059 0.000 0.223 1007 S C 0.009 174.591 174.600 -0.031 0.000 1.040 1007 S CA 1.738 59.895 58.200 -0.072 0.000 0.957 1007 S CB 0.850 64.078 63.200 0.046 0.000 0.826 1007 S HN 0.647 8.805 8.310 -0.253 0.000 0.491 1008 G N -0.858 107.924 108.800 -0.031 0.000 4.040 1008 G HA2 -0.102 3.860 3.960 0.003 0.000 0.192 1008 G HA3 -0.102 3.853 3.960 -0.009 0.000 0.192 1008 G C -1.553 173.348 174.900 0.001 0.000 0.963 1008 G CA 0.569 45.664 45.100 -0.008 0.000 0.886 1008 G HN -0.163 8.098 8.290 -0.047 0.000 0.333 1009 N N -1.402 117.300 118.700 0.004 0.000 2.463 1009 N HA 0.117 4.865 4.740 0.013 0.000 0.183 1009 N C -0.844 174.665 175.510 -0.000 0.000 1.064 1009 N CA 0.382 53.437 53.050 0.009 0.000 0.879 1009 N CB 1.205 39.701 38.487 0.015 0.000 1.148 1009 N HN -0.185 8.200 8.380 0.008 0.000 0.451 1010 T N -0.168 114.382 114.554 -0.007 0.000 2.952 1010 T HA 0.274 4.603 4.350 -0.035 0.000 0.305 1010 T C -1.933 172.728 174.700 -0.066 0.000 1.064 1010 T CA -0.452 61.636 62.100 -0.020 0.000 1.008 1010 T CB 2.785 71.661 68.868 0.015 0.000 1.078 1010 T HN -0.605 7.635 8.240 0.001 0.000 0.459 1011 A N 4.892 127.642 122.820 -0.118 0.000 2.340 1011 A HA 0.063 4.263 4.320 -0.317 -0.070 0.268 1011 A C -1.101 176.370 177.584 -0.189 0.000 1.100 1011 A CA -0.306 51.593 52.037 -0.230 0.000 0.803 1011 A CB 0.949 19.804 19.000 -0.240 0.000 1.043 1011 A HN 0.390 8.479 8.150 -0.101 0.000 0.488 1012 H N 0.340 119.289 119.070 -0.201 0.000 3.064 1012 H HA 0.305 4.713 4.556 -0.248 0.000 0.352 1012 H C -0.994 174.225 175.328 -0.182 0.000 1.260 1012 H CA -1.121 54.819 56.048 -0.179 0.000 1.160 1012 H CB 1.439 31.181 29.762 -0.034 0.000 1.879 1012 H HN -0.223 7.699 8.280 -0.597 0.000 0.544 1013 W N 0.951 122.388 121.300 0.229 0.000 2.181 1013 W HA -0.000 4.839 4.660 0.098 -0.120 0.335 1013 W C 0.590 177.231 176.519 0.204 0.000 1.310 1013 W CA 0.281 57.719 57.345 0.155 0.000 1.226 1013 W CB 0.079 29.605 29.460 0.110 0.000 1.155 1013 W HN 0.140 8.468 8.180 0.247 0.000 0.565 1014 S N 1.849 117.749 115.700 0.333 0.000 2.399 1014 S HA -0.231 4.381 4.470 0.237 0.000 0.231 1014 S C -0.329 174.317 174.600 0.077 0.000 1.022 1014 S CA 2.642 60.955 58.200 0.188 0.000 0.983 1014 S CB 0.166 63.424 63.200 0.096 0.000 0.803 1014 S HN 0.512 9.018 8.310 0.328 0.000 0.480 1015 T N -2.906 111.676 114.554 0.045 0.000 2.952 1015 T HA 0.140 4.439 4.350 -0.086 0.000 0.305 1015 T C -1.324 173.356 174.700 -0.035 0.000 1.064 1015 T CA -1.605 60.412 62.100 -0.139 0.000 1.008 1015 T CB 2.553 71.002 68.868 -0.698 0.000 1.078 1015 T HN -0.701 7.613 8.240 0.164 0.024 0.459 1016 K N 4.312 124.728 120.400 0.027 0.000 2.336 1016 K HA 0.010 4.341 4.320 0.018 0.000 0.262 1016 K C -1.343 175.208 176.600 -0.082 0.000 0.992 1016 K CA -1.553 54.741 56.287 0.012 0.000 0.927 1016 K CB -1.323 31.196 32.500 0.031 0.000 0.956 1016 K HN 0.031 8.317 8.250 0.061 0.000 0.495 1017 P HA 0.085 4.068 4.420 -0.728 0.000 0.271 1017 P C -2.118 175.059 177.300 -0.207 0.000 1.220 1017 P CA -1.107 61.837 63.100 -0.259 0.000 0.768 1017 P CB -0.500 31.209 31.700 0.015 0.000 0.848 1018 P HA -0.033 4.312 4.420 -0.195 -0.041 0.321 1018 P C -1.436 175.804 177.300 -0.099 0.000 1.338 1018 P CA -0.330 62.651 63.100 -0.198 0.000 0.764 1018 P CB 1.150 32.719 31.700 -0.220 0.000 1.641 1019 I N -6.384 114.143 120.570 -0.072 0.000 3.722 1019 I HA 0.267 4.423 4.170 -0.024 0.000 0.285 1019 I C -1.808 174.304 176.117 -0.008 0.000 1.140 1019 I CA -1.705 59.575 61.300 -0.033 0.000 1.178 1019 I CB 3.780 41.760 38.000 -0.034 0.000 1.359 1019 I HN -0.368 7.764 8.210 -0.087 0.026 0.456 1020 c N -0.963 117.641 118.600 0.007 0.000 2.931 1020 c HA 0.596 5.418 4.570 0.056 -0.219 0.370 1020 c C -1.680 172.465 174.090 0.091 0.000 1.071 1020 c CA -0.681 55.673 56.329 0.042 0.000 1.266 1020 c CB 2.366 44.880 42.510 0.006 0.000 1.691 1020 c HN 0.105 8.335 8.230 0.001 0.000 0.511 1021 Q N 1.279 121.175 119.800 0.160 0.000 2.353 1021 Q HA 0.313 4.835 4.340 0.303 0.000 0.275 1021 Q C -1.796 174.263 176.000 0.098 0.000 1.029 1021 Q CA -1.609 54.306 55.803 0.187 0.000 0.848 1021 Q CB 3.894 32.674 28.738 0.070 0.000 1.390 1021 Q HN 0.632 8.989 8.270 0.144 0.000 0.401 1022 R N 4.254 124.710 120.500 -0.074 0.000 2.494 1022 R HA -0.255 3.583 4.340 -0.836 0.000 0.291 1022 R C 0.149 176.342 176.300 -0.178 0.000 0.953 1022 R CA 0.691 56.532 56.100 -0.432 0.000 1.098 1022 R CB -0.175 29.900 30.300 -0.374 0.000 0.911 1022 R HN 0.426 8.770 8.270 0.122 0.000 0.407 1023 I N 8.641 129.112 120.570 -0.164 0.000 2.533 1023 I HA -0.059 4.078 4.170 -0.056 0.000 0.284 1023 I C -0.849 175.224 176.117 -0.074 0.000 1.109 1023 I CA -1.062 60.189 61.300 -0.082 0.000 1.412 1023 I CB -0.722 37.243 38.000 -0.057 0.000 1.396 1023 I HN -0.315 7.759 8.210 -0.226 0.000 0.543 1024 P HA 0.000 4.393 4.420 -0.045 0.000 0.216 1024 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 1024 P CB 0.000 31.682 31.700 -0.029 0.000 0.726