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 1u89_1_A DATA FIRST_RESID 751 DATA SEQUENCE GSHMQAATED GQLLRGVGAA ATAVTQALNE LLQHVKAHAT GAGPAGRYDQ DATA SEQUENCE ATDTILTVTE NIFSSMGDAG EMVRQARILA QATSDLVNAI KADAEGESDL DATA SEQUENCE ENSRKLLSAA KILADATAKM VEAAKGAAAH PDSEEQQQR 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 751 G HA2 0.000 nan 3.960 nan 0.000 0.244 751 G HA3 0.000 3.913 3.960 -0.079 0.000 0.244 751 G C 0.000 174.862 174.900 -0.063 0.000 0.946 751 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 752 S N 2.249 117.922 115.700 -0.045 0.000 2.537 752 S HA 0.047 4.653 4.470 0.037 -0.114 0.275 752 S C -0.553 174.015 174.600 -0.053 0.000 1.272 752 S CA 0.049 58.243 58.200 -0.008 0.000 1.050 752 S CB 0.902 64.112 63.200 0.016 0.000 0.961 752 S HN 0.055 8.344 8.310 -0.034 0.000 0.496 753 H N 7.611 126.686 119.070 0.008 0.000 2.716 753 H HA -0.043 4.518 4.556 0.009 0.000 0.327 753 H C -0.576 174.757 175.328 0.009 0.000 1.135 753 H CA 1.729 57.782 56.048 0.008 0.000 1.611 753 H CB 0.933 30.700 29.762 0.008 0.000 1.596 753 H HN 0.336 9.070 8.280 0.213 -0.325 0.725 754 M N -0.424 119.286 119.600 0.182 0.000 3.303 754 M HA 0.079 4.601 4.480 0.070 0.000 0.371 754 M C -1.757 174.585 176.300 0.070 0.000 1.569 754 M CA 0.623 55.978 55.300 0.093 0.000 0.694 754 M CB -0.816 31.831 32.600 0.078 0.000 2.534 754 M HN 0.050 8.479 8.290 0.232 0.000 0.447 755 Q N 3.083 122.920 119.800 0.062 0.000 2.679 755 Q HA 0.336 4.703 4.340 0.044 0.000 0.255 755 Q C -0.284 175.741 176.000 0.042 0.000 1.053 755 Q CA 0.004 55.836 55.803 0.047 0.000 0.620 755 Q CB 0.732 29.495 28.738 0.042 0.000 3.775 755 Q HN 0.304 8.612 8.270 0.064 0.000 0.446 756 A N -0.246 122.592 122.820 0.030 0.000 2.337 756 A HA 0.310 4.651 4.320 0.035 0.000 0.329 756 A C -1.459 176.130 177.584 0.009 0.000 1.146 756 A CA -0.560 51.489 52.037 0.020 0.000 0.800 756 A CB 1.103 20.098 19.000 -0.007 0.000 1.220 756 A HN 0.139 8.303 8.150 0.024 0.000 0.472 757 A N 3.729 126.555 122.820 0.010 0.000 2.316 757 A HA 0.315 4.639 4.320 0.006 0.000 0.324 757 A C -0.623 176.960 177.584 -0.001 0.000 1.375 757 A CA -0.872 51.169 52.037 0.007 0.000 0.882 757 A CB 0.584 19.592 19.000 0.013 0.000 1.152 757 A HN 0.148 8.309 8.150 0.017 0.000 0.512 758 T N 3.326 117.874 114.554 -0.009 0.000 2.761 758 T HA -0.132 4.205 4.350 -0.021 0.000 0.287 758 T C 1.279 175.977 174.700 -0.005 0.000 0.931 758 T CA 0.527 62.618 62.100 -0.015 0.000 1.164 758 T CB 0.296 69.151 68.868 -0.022 0.000 0.876 758 T HN 0.295 8.529 8.240 -0.010 0.000 0.534 759 E N 7.199 127.397 120.200 -0.002 0.000 2.106 759 E HA -0.247 4.106 4.350 0.004 0.000 0.192 759 E C 0.269 176.869 176.600 0.001 0.000 0.984 759 E CA 2.162 58.563 56.400 0.002 0.000 0.806 759 E CB -0.421 29.282 29.700 0.005 0.000 0.750 759 E HN 0.717 9.075 8.360 -0.004 0.000 0.458 760 D N -3.318 117.081 120.400 -0.002 0.000 2.340 760 D HA 0.010 4.651 4.640 0.001 0.000 0.220 760 D C -0.077 176.223 176.300 -0.001 0.000 1.039 760 D CA -0.644 53.355 54.000 -0.002 0.000 0.866 760 D CB -0.946 39.852 40.800 -0.004 0.000 0.913 760 D HN -0.194 8.157 8.370 -0.005 0.017 0.523 761 G N 0.141 108.940 108.800 -0.001 0.000 2.176 761 G HA2 -0.519 3.443 3.960 0.003 0.000 0.252 761 G HA3 -0.519 3.445 3.960 0.006 0.000 0.252 761 G C 0.732 175.630 174.900 -0.003 0.000 1.024 761 G CA 0.889 45.990 45.100 0.002 0.000 0.755 761 G HN -0.299 7.775 8.290 -0.002 0.214 0.507 762 Q N 0.323 120.116 119.800 -0.012 0.000 2.234 762 Q HA -0.231 4.100 4.340 -0.015 0.000 0.206 762 Q C 1.389 177.376 176.000 -0.023 0.000 0.980 762 Q CA 1.989 57.780 55.803 -0.019 0.000 0.869 762 Q CB -0.332 28.389 28.738 -0.029 0.000 0.912 762 Q HN -0.148 8.307 8.270 -0.014 -0.194 0.436 763 L N -1.310 119.900 121.223 -0.022 0.000 2.083 763 L HA -0.252 4.065 4.340 -0.039 0.000 0.209 763 L C 1.695 178.553 176.870 -0.021 0.000 1.083 763 L CA 2.956 57.780 54.840 -0.026 0.000 0.752 763 L CB -0.825 41.224 42.059 -0.017 0.000 0.899 763 L HN -0.570 7.624 8.230 -0.018 0.026 0.433 764 L N -1.882 119.342 121.223 0.002 0.000 2.253 764 L HA -0.107 4.303 4.340 0.029 -0.053 0.205 764 L C 2.603 179.484 176.870 0.018 0.000 1.078 764 L CA 1.511 56.367 54.840 0.026 0.000 0.805 764 L CB -0.963 41.124 42.059 0.048 0.000 0.963 764 L HN -0.419 7.700 8.230 0.004 0.113 0.459 765 R N -1.116 119.389 120.500 0.008 0.000 2.091 765 R HA -0.332 4.015 4.340 0.013 0.000 0.238 765 R C 2.087 178.384 176.300 -0.005 0.000 1.136 765 R CA 3.656 59.758 56.100 0.005 0.000 0.959 765 R CB 0.003 30.303 30.300 -0.000 0.000 0.856 765 R HN 0.459 8.624 8.270 0.004 0.108 0.437 766 G N -2.743 106.046 108.800 -0.018 0.000 2.615 766 G HA2 0.041 3.988 3.960 -0.021 0.000 0.213 766 G HA3 0.041 3.981 3.960 -0.033 0.000 0.213 766 G C 0.628 175.500 174.900 -0.046 0.000 1.215 766 G CA 1.470 46.553 45.100 -0.028 0.000 0.843 766 G HN 0.099 8.264 8.290 -0.020 0.113 0.571 767 V N 3.561 123.434 119.914 -0.068 0.000 2.307 767 V HA -0.295 3.755 4.120 -0.117 0.000 0.245 767 V C 2.524 178.516 176.094 -0.171 0.000 1.045 767 V CA 3.002 65.228 62.300 -0.123 0.000 1.024 767 V CB -0.728 31.009 31.823 -0.143 0.000 0.651 767 V HN -0.812 7.342 8.190 -0.059 0.000 0.449 768 G N -0.347 108.390 108.800 -0.105 0.000 2.446 768 G HA2 -0.396 3.469 3.960 -0.158 0.000 0.217 768 G HA3 -0.396 3.701 3.960 0.099 -0.077 0.217 768 G C 0.674 175.614 174.900 0.067 0.000 1.168 768 G CA 2.473 47.566 45.100 -0.011 0.000 0.771 768 G HN -0.240 7.941 8.290 -0.064 0.070 0.551 769 A N 1.802 124.644 122.820 0.036 0.000 1.898 769 A HA -0.183 4.183 4.320 0.077 0.000 0.216 769 A C 1.925 179.524 177.584 0.025 0.000 1.181 769 A CA 2.837 54.901 52.037 0.044 0.000 0.620 769 A CB -0.776 18.238 19.000 0.024 0.000 0.819 769 A HN -0.279 7.880 8.150 0.014 0.000 0.442 770 A N -1.899 120.910 122.820 -0.018 0.000 1.902 770 A HA -0.286 4.027 4.320 -0.011 0.000 0.217 770 A C 1.974 179.538 177.584 -0.033 0.000 1.181 770 A CA 2.769 54.788 52.037 -0.029 0.000 0.623 770 A CB -0.606 18.363 19.000 -0.051 0.000 0.818 770 A HN -0.024 8.106 8.150 -0.033 0.000 0.443 771 A N -1.601 121.160 122.820 -0.098 0.000 1.902 771 A HA -0.371 3.890 4.320 -0.098 0.000 0.217 771 A C 1.862 179.520 177.584 0.123 0.000 1.181 771 A CA 3.121 55.085 52.037 -0.122 0.000 0.623 771 A CB -0.650 17.975 19.000 -0.626 0.000 0.818 771 A HN 0.595 8.541 8.150 -0.149 0.114 0.443 772 T N 2.130 116.825 114.554 0.236 0.000 2.759 772 T HA -0.427 4.117 4.350 0.324 0.000 0.269 772 T C 1.779 176.552 174.700 0.122 0.000 1.042 772 T CA 4.974 67.223 62.100 0.248 0.000 1.140 772 T CB -0.180 68.809 68.868 0.203 0.000 0.864 772 T HN -0.194 8.159 8.240 0.189 0.000 0.455 773 A N 0.695 123.561 122.820 0.077 0.000 1.940 773 A HA -0.246 4.099 4.320 0.041 0.000 0.219 773 A C 1.734 179.344 177.584 0.044 0.000 1.176 773 A CA 3.508 55.572 52.037 0.045 0.000 0.631 773 A CB -0.963 18.051 19.000 0.025 0.000 0.814 773 A HN -0.246 7.856 8.150 0.070 0.090 0.446 774 V N -0.930 119.013 119.914 0.049 0.000 2.323 774 V HA -0.387 3.751 4.120 0.031 0.000 0.244 774 V C 2.274 178.406 176.094 0.063 0.000 1.041 774 V CA 3.176 65.503 62.300 0.045 0.000 1.025 774 V CB -0.942 30.902 31.823 0.035 0.000 0.656 774 V HN -0.691 7.424 8.190 0.051 0.106 0.451 775 T N 1.927 116.540 114.554 0.098 0.000 2.720 775 T HA -0.393 4.008 4.350 0.085 0.000 0.268 775 T C 2.503 177.239 174.700 0.059 0.000 1.037 775 T CA 4.485 66.641 62.100 0.093 0.000 1.144 775 T CB -1.046 67.897 68.868 0.124 0.000 0.864 775 T HN 0.090 8.408 8.240 0.130 0.000 0.444 776 Q N 0.724 120.556 119.800 0.055 0.000 2.020 776 Q HA -0.209 4.151 4.340 0.032 0.000 0.198 776 Q C 2.231 178.251 176.000 0.034 0.000 0.974 776 Q CA 2.697 58.523 55.803 0.037 0.000 0.829 776 Q CB -0.601 28.156 28.738 0.033 0.000 0.894 776 Q HN 0.143 8.445 8.270 0.067 0.008 0.433 777 A N 0.366 123.206 122.820 0.032 0.000 1.908 777 A HA -0.280 4.051 4.320 0.019 0.000 0.218 777 A C 2.223 179.829 177.584 0.037 0.000 1.181 777 A CA 3.027 55.080 52.037 0.026 0.000 0.627 777 A CB -0.808 18.204 19.000 0.020 0.000 0.818 777 A HN 0.090 8.152 8.150 0.035 0.109 0.445 778 L N -1.749 119.499 121.223 0.042 0.000 2.012 778 L HA -0.465 3.906 4.340 0.052 0.000 0.210 778 L C 1.880 178.786 176.870 0.059 0.000 1.073 778 L CA 3.768 58.639 54.840 0.051 0.000 0.748 778 L CB -0.101 41.988 42.059 0.050 0.000 0.891 778 L HN 0.465 8.612 8.230 0.042 0.108 0.431 779 N N -1.699 117.031 118.700 0.051 0.000 2.188 779 N HA -0.330 4.441 4.740 0.053 0.000 0.184 779 N C 2.314 177.859 175.510 0.059 0.000 1.018 779 N CA 3.566 56.645 53.050 0.050 0.000 0.858 779 N CB -0.230 38.279 38.487 0.037 0.000 0.989 779 N HN -0.550 7.857 8.380 0.046 0.000 0.426 780 E N 0.509 120.740 120.200 0.051 0.000 2.038 780 E HA -0.345 4.034 4.350 0.049 0.000 0.195 780 E C 2.426 179.081 176.600 0.093 0.000 1.000 780 E CA 3.330 59.760 56.400 0.051 0.000 0.803 780 E CB -0.031 29.680 29.700 0.019 0.000 0.750 780 E HN 0.103 8.488 8.360 0.043 0.000 0.448 781 L N 0.136 121.418 121.223 0.098 0.000 2.056 781 L HA -0.293 4.171 4.340 0.207 0.000 0.207 781 L C 1.665 178.647 176.870 0.187 0.000 1.078 781 L CA 3.164 58.099 54.840 0.160 0.000 0.749 781 L CB 0.051 42.184 42.059 0.124 0.000 0.901 781 L HN 0.081 8.354 8.230 0.072 0.000 0.433 782 L N -1.488 119.816 121.223 0.135 0.000 1.989 782 L HA -0.555 3.867 4.340 0.137 0.000 0.211 782 L C 1.744 178.676 176.870 0.104 0.000 1.071 782 L CA 3.653 58.563 54.840 0.118 0.000 0.749 782 L CB -0.313 41.798 42.059 0.085 0.000 0.890 782 L HN 0.249 8.441 8.230 0.110 0.104 0.431 783 Q N -2.686 117.176 119.800 0.103 0.000 2.224 783 Q HA -0.392 3.983 4.340 0.059 0.000 0.203 783 Q C 2.269 178.351 176.000 0.136 0.000 0.970 783 Q CA 2.826 58.683 55.803 0.091 0.000 0.865 783 Q CB -0.409 28.376 28.738 0.078 0.000 0.922 783 Q HN -0.291 8.040 8.270 0.100 0.000 0.445 784 H N 0.880 119.999 119.070 0.083 0.000 2.363 784 H HA -0.183 4.471 4.556 0.163 0.000 0.301 784 H C 2.031 177.454 175.328 0.159 0.000 1.074 784 H CA 2.946 59.072 56.048 0.129 0.000 1.354 784 H CB 0.412 30.232 29.762 0.096 0.000 1.397 784 H HN -0.733 7.588 8.280 0.255 0.111 0.516 785 V N -0.515 119.429 119.914 0.050 0.000 2.379 785 V HA -0.358 3.704 4.120 -0.095 0.000 0.245 785 V C 1.794 177.860 176.094 -0.047 0.000 1.044 785 V CA 4.062 66.353 62.300 -0.015 0.000 1.036 785 V CB 0.035 31.917 31.823 0.099 0.000 0.664 785 V HN 0.486 8.667 8.190 0.165 0.108 0.453 786 K N 0.076 120.462 120.400 -0.022 0.000 2.515 786 K HA -0.152 4.295 4.320 -0.078 -0.174 0.196 786 K C 0.240 176.803 176.600 -0.062 0.000 1.038 786 K CA 2.234 58.492 56.287 -0.047 0.000 0.967 786 K CB 0.012 32.499 32.500 -0.020 0.000 0.780 786 K HN 0.016 8.280 8.250 0.023 0.000 0.483 787 A N -3.641 119.136 122.820 -0.072 0.000 2.538 787 A HA 0.198 4.436 4.320 -0.136 0.000 0.269 787 A C -1.083 176.317 177.584 -0.306 0.000 1.231 787 A CA 0.114 52.059 52.037 -0.153 0.000 0.948 787 A CB 0.646 19.568 19.000 -0.130 0.000 1.110 787 A HN -0.410 7.640 8.150 -0.043 0.074 0.529 788 H N -2.674 116.311 119.070 -0.141 0.000 3.161 788 H HA 0.275 4.764 4.556 -0.113 0.000 0.285 788 H C -1.510 173.739 175.328 -0.132 0.000 1.588 788 H CA 0.249 56.203 56.048 -0.158 0.000 1.218 788 H CB 3.989 33.578 29.762 -0.289 0.000 1.841 788 H HN -0.176 7.889 8.280 -0.062 0.177 0.623 789 A N -3.024 119.848 122.820 0.088 0.000 3.938 789 A HA -0.278 4.316 4.320 0.017 -0.264 0.617 789 A C -1.685 175.899 177.584 0.000 0.000 0.745 789 A CA 0.744 52.789 52.037 0.014 0.000 0.311 789 A CB -0.411 18.574 19.000 -0.026 0.000 3.551 789 A HN 0.315 8.568 8.150 0.172 0.000 0.519 790 T N 1.721 116.271 114.554 -0.006 0.000 2.753 790 T HA 0.056 4.399 4.350 -0.012 0.000 0.297 790 T C 0.279 174.964 174.700 -0.026 0.000 0.981 790 T CA 0.241 62.334 62.100 -0.011 0.000 0.956 790 T CB 0.415 69.282 68.868 -0.001 0.000 0.936 790 T HN 0.329 8.567 8.240 -0.001 0.002 0.463 791 G N 5.350 114.128 108.800 -0.037 0.000 2.563 791 G HA2 -0.097 4.109 3.960 -0.064 0.000 0.295 791 G HA3 -0.097 3.834 3.960 -0.049 0.000 0.295 791 G C -1.412 173.470 174.900 -0.031 0.000 0.874 791 G CA 0.084 45.156 45.100 -0.047 0.000 1.642 791 G HN 0.558 8.827 8.290 -0.034 0.000 0.483 792 A N 5.381 128.186 122.820 -0.026 0.000 3.266 792 A HA 0.295 4.607 4.320 -0.014 0.000 0.310 792 A C -0.922 176.657 177.584 -0.008 0.000 1.066 792 A CA -0.323 51.706 52.037 -0.013 0.000 0.839 792 A CB 0.765 19.762 19.000 -0.005 0.000 1.192 792 A HN -0.351 7.781 8.150 -0.031 0.000 0.496 793 G N 2.690 111.483 108.800 -0.013 0.000 2.545 793 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.240 793 G HA3 -0.147 3.817 3.960 0.007 0.000 0.240 793 G C -2.065 172.830 174.900 -0.008 0.000 1.172 793 G CA -0.480 44.618 45.100 -0.004 0.000 0.949 793 G HN 0.110 8.388 8.290 -0.020 0.000 0.574 794 P HA 0.037 4.476 4.420 0.031 0.000 0.228 794 P C -2.413 174.918 177.300 0.052 0.000 1.748 794 P CA -0.342 62.791 63.100 0.056 0.000 0.909 794 P CB -1.569 30.198 31.700 0.111 0.000 1.882 795 A N -3.297 119.482 122.820 -0.069 0.000 2.488 795 A HA 0.259 4.681 4.320 -0.107 -0.166 0.298 795 A C -0.904 176.562 177.584 -0.196 0.000 1.044 795 A CA -0.661 51.313 52.037 -0.104 0.000 0.693 795 A CB 2.877 21.870 19.000 -0.012 0.000 1.272 795 A HN -0.198 7.816 8.150 -0.081 0.087 0.402 796 G N 1.114 109.749 108.800 -0.275 0.000 2.284 796 G HA2 -0.331 3.698 3.960 -0.154 0.000 0.216 796 G HA3 -0.331 3.529 3.960 -0.167 0.000 0.216 796 G C -2.943 171.762 174.900 -0.326 0.000 1.009 796 G CA 0.753 45.717 45.100 -0.227 0.000 0.625 796 G HN 0.627 9.012 8.290 -0.292 -0.270 0.501 797 R N -3.479 116.678 120.500 -0.571 0.000 2.728 797 R HA 0.200 4.261 4.340 -0.465 0.000 0.259 797 R C -3.181 172.700 176.300 -0.698 0.000 1.057 797 R CA -0.686 55.100 56.100 -0.524 0.000 0.908 797 R CB 2.247 32.417 30.300 -0.217 0.000 1.259 797 R HN -0.583 7.205 8.270 -0.674 0.078 0.472 798 Y N -1.350 118.957 120.300 0.012 0.000 2.501 798 Y HA 0.200 4.756 4.550 0.010 0.000 0.331 798 Y C -0.840 175.068 175.900 0.013 0.000 0.950 798 Y CA -2.127 55.981 58.100 0.012 0.000 1.120 798 Y CB 0.099 38.567 38.460 0.014 0.000 1.154 798 Y HN 0.293 8.516 8.280 -0.095 0.000 0.630 799 D N 1.893 122.345 120.400 0.087 0.000 2.123 799 D HA -0.291 4.392 4.640 0.071 0.000 0.196 799 D C 2.086 178.428 176.300 0.069 0.000 0.992 799 D CA 3.869 57.907 54.000 0.064 0.000 0.833 799 D CB 0.583 41.399 40.800 0.026 0.000 0.954 799 D HN 0.253 8.642 8.370 0.031 0.000 0.455 800 Q N -1.515 118.326 119.800 0.068 0.000 2.084 800 Q HA -0.257 4.109 4.340 0.043 0.000 0.202 800 Q C 1.905 177.942 176.000 0.060 0.000 0.978 800 Q CA 2.961 58.797 55.803 0.055 0.000 0.844 800 Q CB -0.744 28.023 28.738 0.048 0.000 0.898 800 Q HN 0.313 8.624 8.270 0.069 0.000 0.426 801 A N -1.702 121.168 122.820 0.083 0.000 1.877 801 A HA -0.255 4.090 4.320 0.042 0.000 0.216 801 A C 2.032 179.648 177.584 0.053 0.000 1.186 801 A CA 3.235 55.309 52.037 0.061 0.000 0.620 801 A CB -0.922 18.113 19.000 0.060 0.000 0.822 801 A HN -0.459 7.761 8.150 0.116 0.000 0.443 802 T N -2.469 112.131 114.554 0.077 0.000 2.821 802 T HA -0.471 3.911 4.350 0.053 0.000 0.267 802 T C 1.856 176.587 174.700 0.052 0.000 1.046 802 T CA 4.407 66.547 62.100 0.067 0.000 1.139 802 T CB -0.148 68.773 68.868 0.089 0.000 0.871 802 T HN -0.275 8.031 8.240 0.110 0.000 0.454 803 D N 1.733 122.163 120.400 0.051 0.000 2.123 803 D HA -0.224 4.440 4.640 0.039 0.000 0.196 803 D C 2.127 178.448 176.300 0.036 0.000 0.992 803 D CA 3.407 57.431 54.000 0.040 0.000 0.833 803 D CB 0.047 40.868 40.800 0.036 0.000 0.954 803 D HN 0.046 8.451 8.370 0.058 0.000 0.455 804 T N 2.384 116.959 114.554 0.034 0.000 2.746 804 T HA -0.367 3.999 4.350 0.027 0.000 0.267 804 T C 2.026 176.743 174.700 0.028 0.000 1.039 804 T CA 5.172 67.289 62.100 0.028 0.000 1.142 804 T CB 0.009 68.892 68.868 0.025 0.000 0.866 804 T HN -0.312 7.950 8.240 0.038 0.000 0.444 805 I N 1.877 122.464 120.570 0.029 0.000 2.113 805 I HA -0.549 3.634 4.170 0.022 0.000 0.238 805 I C 1.311 177.451 176.117 0.040 0.000 1.070 805 I CA 4.513 65.830 61.300 0.028 0.000 1.332 805 I CB -0.193 37.822 38.000 0.026 0.000 1.044 805 I HN -0.538 7.612 8.210 0.031 0.079 0.402 806 L N -0.057 121.194 121.223 0.047 0.000 2.013 806 L HA -0.411 3.973 4.340 0.072 0.000 0.212 806 L C 2.241 179.150 176.870 0.065 0.000 1.073 806 L CA 3.398 58.273 54.840 0.060 0.000 0.753 806 L CB -0.185 41.905 42.059 0.051 0.000 0.890 806 L HN 0.015 8.271 8.230 0.044 0.000 0.432 807 T N -0.394 114.190 114.554 0.049 0.000 2.759 807 T HA -0.339 4.041 4.350 0.050 0.000 0.269 807 T C 1.792 176.523 174.700 0.051 0.000 1.042 807 T CA 4.879 67.007 62.100 0.047 0.000 1.140 807 T CB -0.717 68.172 68.868 0.034 0.000 0.864 807 T HN -0.362 7.904 8.240 0.042 0.000 0.455 808 V N 2.557 122.496 119.914 0.043 0.000 2.307 808 V HA -0.210 4.131 4.120 0.029 -0.204 0.245 808 V C 2.012 178.129 176.094 0.038 0.000 1.045 808 V CA 4.168 66.488 62.300 0.032 0.000 1.024 808 V CB -0.182 31.652 31.823 0.019 0.000 0.651 808 V HN -0.367 7.730 8.190 0.039 0.116 0.449 809 T N 1.574 116.161 114.554 0.055 0.000 2.746 809 T HA -0.400 3.943 4.350 -0.012 0.000 0.267 809 T C 2.051 176.858 174.700 0.177 0.000 1.039 809 T CA 4.298 66.436 62.100 0.065 0.000 1.142 809 T CB -0.932 67.999 68.868 0.105 0.000 0.866 809 T HN 0.083 8.356 8.240 0.056 0.000 0.444 810 E N 0.386 120.728 120.200 0.236 0.000 2.150 810 E HA -0.320 4.405 4.350 0.626 0.000 0.193 810 E C 2.251 178.984 176.600 0.222 0.000 0.985 810 E CA 2.715 59.303 56.400 0.313 0.000 0.814 810 E CB -0.471 29.318 29.700 0.148 0.000 0.752 810 E HN 0.193 8.649 8.360 0.160 0.000 0.466 811 N N -0.175 118.596 118.700 0.118 0.000 2.166 811 N HA -0.221 4.563 4.740 0.074 0.000 0.186 811 N C 2.600 178.143 175.510 0.055 0.000 1.019 811 N CA 2.834 55.928 53.050 0.073 0.000 0.856 811 N CB -0.230 38.282 38.487 0.042 0.000 0.993 811 N HN -0.323 8.005 8.380 0.099 0.112 0.426 812 I N 0.135 120.713 120.570 0.014 0.000 2.394 812 I HA -0.516 3.627 4.170 -0.044 0.000 0.251 812 I C 0.883 176.951 176.117 -0.082 0.000 1.136 812 I CA 3.994 65.252 61.300 -0.071 0.000 1.425 812 I CB -0.166 37.734 38.000 -0.166 0.000 1.079 812 I HN -0.412 7.711 8.210 0.020 0.099 0.425 813 F N -2.377 117.574 119.950 0.001 0.000 2.134 813 F HA -0.319 4.207 4.527 -0.001 0.000 0.299 813 F C 2.945 178.744 175.800 -0.002 0.000 1.097 813 F CA 3.057 61.056 58.000 -0.001 0.000 1.264 813 F CB -0.124 38.876 39.000 -0.001 0.000 1.001 813 F HN -0.652 7.618 8.300 0.127 0.105 0.479 814 S N -0.813 114.999 115.700 0.186 0.000 2.402 814 S HA -0.257 4.271 4.470 0.097 0.000 0.229 814 S C 0.755 175.389 174.600 0.056 0.000 1.021 814 S CA 3.109 61.368 58.200 0.098 0.000 0.974 814 S CB -0.374 62.866 63.200 0.068 0.000 0.800 814 S HN -0.236 8.111 8.310 0.198 0.082 0.484 815 S N 1.015 116.740 115.700 0.041 0.000 2.573 815 S HA 0.174 4.738 4.470 0.017 -0.084 0.244 815 S C -1.202 173.405 174.600 0.011 0.000 0.984 815 S CA -0.536 57.677 58.200 0.020 0.000 1.001 815 S CB -0.244 62.966 63.200 0.017 0.000 0.788 815 S HN -0.354 7.867 8.310 0.047 0.118 0.456 816 M N 2.657 122.266 119.600 0.015 0.000 2.628 816 M HA -0.420 4.039 4.480 -0.035 0.000 0.326 816 M C 0.298 176.601 176.300 0.005 0.000 1.613 816 M CA 1.070 56.368 55.300 -0.004 0.000 1.387 816 M CB -1.198 31.411 32.600 0.016 0.000 1.761 816 M HN -0.819 7.402 8.290 0.040 0.093 0.459 817 G N 4.157 112.957 108.800 -0.001 0.000 2.318 817 G HA2 -0.181 3.776 3.960 -0.004 0.000 0.172 817 G HA3 -0.181 3.787 3.960 0.013 0.000 0.172 817 G C -1.007 173.907 174.900 0.023 0.000 1.002 817 G CA 0.057 45.162 45.100 0.007 0.000 0.697 817 G HN 0.115 8.399 8.290 -0.010 0.000 0.483 818 D N 1.502 121.922 120.400 0.033 0.000 2.289 818 D HA 0.027 4.992 4.640 0.087 -0.272 0.207 818 D C 1.180 177.505 176.300 0.041 0.000 0.966 818 D CA 0.866 54.906 54.000 0.066 0.000 0.868 818 D CB 1.125 41.984 40.800 0.097 0.000 0.943 818 D HN -0.344 8.040 8.370 0.023 0.000 0.514 819 A N -2.140 120.688 122.820 0.014 0.000 1.282 819 A HA -0.501 3.810 4.320 -0.015 0.000 0.226 819 A C 1.243 178.828 177.584 0.002 0.000 0.465 819 A CA 2.608 54.644 52.037 -0.002 0.000 1.095 819 A CB -2.301 16.697 19.000 -0.003 0.000 1.470 819 A HN -0.591 7.521 8.150 0.007 0.042 0.723 820 G N -1.191 107.616 108.800 0.011 0.000 2.433 820 G HA2 -0.387 3.574 3.960 0.001 0.000 0.216 820 G HA3 -0.387 3.578 3.960 0.008 0.000 0.216 820 G C 1.042 175.951 174.900 0.015 0.000 1.186 820 G CA 2.009 47.114 45.100 0.009 0.000 0.779 820 G HN 0.196 8.429 8.290 0.017 0.067 0.543 821 E N 1.359 121.578 120.200 0.033 0.000 2.153 821 E HA -0.331 4.036 4.350 0.029 0.000 0.194 821 E C 2.343 178.948 176.600 0.009 0.000 0.988 821 E CA 3.147 59.566 56.400 0.031 0.000 0.811 821 E CB -0.174 29.555 29.700 0.050 0.000 0.746 821 E HN -0.268 8.431 8.360 0.051 -0.309 0.466 822 M N -0.873 118.726 119.600 -0.002 0.000 2.067 822 M HA -0.453 4.008 4.480 -0.031 0.000 0.260 822 M C 2.090 178.374 176.300 -0.026 0.000 1.069 822 M CA 4.416 59.701 55.300 -0.025 0.000 1.117 822 M CB 0.017 32.594 32.600 -0.038 0.000 1.334 822 M HN -0.249 7.931 8.290 0.005 0.114 0.407 823 V N -0.678 119.224 119.914 -0.019 0.000 2.407 823 V HA -0.485 3.620 4.120 -0.025 0.000 0.248 823 V C 1.846 177.933 176.094 -0.012 0.000 1.055 823 V CA 4.475 66.764 62.300 -0.018 0.000 1.049 823 V CB -0.675 31.140 31.823 -0.014 0.000 0.662 823 V HN 0.121 8.303 8.190 -0.014 0.000 0.455 824 R N -0.769 119.728 120.500 -0.006 0.000 2.080 824 R HA -0.352 3.987 4.340 -0.002 0.000 0.236 824 R C 2.460 178.758 176.300 -0.003 0.000 1.137 824 R CA 2.904 59.003 56.100 -0.001 0.000 0.943 824 R CB -0.698 29.606 30.300 0.006 0.000 0.846 824 R HN -0.015 8.254 8.270 -0.003 0.000 0.431 825 Q N -1.724 118.074 119.800 -0.004 0.000 2.124 825 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 825 Q C 2.422 178.415 176.000 -0.013 0.000 0.977 825 Q CA 2.831 58.631 55.803 -0.005 0.000 0.850 825 Q CB -0.165 28.570 28.738 -0.005 0.000 0.901 825 Q HN -0.182 8.086 8.270 -0.004 0.000 0.429 826 A N -0.154 122.653 122.820 -0.022 0.000 1.972 826 A HA -0.326 3.976 4.320 -0.030 0.000 0.219 826 A C 2.271 179.844 177.584 -0.019 0.000 1.169 826 A CA 3.087 55.108 52.037 -0.027 0.000 0.635 826 A CB -0.840 18.139 19.000 -0.035 0.000 0.810 826 A HN 0.476 8.440 8.150 -0.023 0.172 0.446 827 R N -1.966 118.526 120.500 -0.014 0.000 2.115 827 R HA -0.264 4.069 4.340 -0.012 0.000 0.226 827 R C 2.632 178.927 176.300 -0.008 0.000 1.100 827 R CA 3.123 59.217 56.100 -0.011 0.000 0.980 827 R CB -0.007 30.289 30.300 -0.008 0.000 0.875 827 R HN -0.168 7.987 8.270 -0.013 0.107 0.445 828 I N 0.157 120.723 120.570 -0.006 0.000 2.353 828 I HA -0.395 3.774 4.170 -0.002 0.000 0.248 828 I C 1.582 177.696 176.117 -0.004 0.000 1.119 828 I CA 3.823 65.122 61.300 -0.003 0.000 1.417 828 I CB -0.059 37.942 38.000 0.002 0.000 1.078 828 I HN -0.643 7.457 8.210 -0.006 0.107 0.421 829 L N 1.005 122.225 121.223 -0.006 0.000 2.013 829 L HA -0.419 3.920 4.340 -0.002 0.000 0.212 829 L C 1.054 177.918 176.870 -0.010 0.000 1.073 829 L CA 3.163 57.998 54.840 -0.007 0.000 0.753 829 L CB -1.006 41.045 42.059 -0.013 0.000 0.890 829 L HN 0.430 8.475 8.230 -0.008 0.181 0.432 830 A N -2.792 120.020 122.820 -0.012 0.000 1.908 830 A HA -0.441 3.870 4.320 -0.015 0.000 0.218 830 A C 1.983 179.558 177.584 -0.014 0.000 1.181 830 A CA 3.433 55.461 52.037 -0.014 0.000 0.627 830 A CB -0.935 18.057 19.000 -0.014 0.000 0.818 830 A HN -0.030 8.112 8.150 -0.013 0.000 0.445 831 Q N -0.412 119.381 119.800 -0.011 0.000 2.046 831 Q HA -0.313 4.020 4.340 -0.013 0.000 0.200 831 Q C 2.103 178.095 176.000 -0.013 0.000 0.975 831 Q CA 2.343 58.139 55.803 -0.011 0.000 0.836 831 Q CB -0.643 28.091 28.738 -0.007 0.000 0.896 831 Q HN -0.571 7.613 8.270 -0.009 0.081 0.428 832 A N -0.956 121.859 122.820 -0.010 0.000 1.877 832 A HA -0.252 4.063 4.320 -0.008 0.000 0.216 832 A C 2.267 179.839 177.584 -0.020 0.000 1.186 832 A CA 3.388 55.419 52.037 -0.009 0.000 0.620 832 A CB -0.666 18.334 19.000 0.000 0.000 0.822 832 A HN 0.311 8.457 8.150 -0.007 0.000 0.443 833 T N 0.478 115.020 114.554 -0.019 0.000 2.777 833 T HA -0.425 3.906 4.350 -0.031 0.000 0.266 833 T C 2.228 176.903 174.700 -0.042 0.000 1.040 833 T CA 5.197 67.280 62.100 -0.028 0.000 1.141 833 T CB -0.266 68.591 68.868 -0.019 0.000 0.868 833 T HN 0.223 8.454 8.240 -0.014 0.000 0.444 834 S N 1.809 117.489 115.700 -0.035 0.000 2.382 834 S HA -0.379 4.067 4.470 -0.039 0.000 0.228 834 S C 1.515 176.084 174.600 -0.051 0.000 1.027 834 S CA 4.874 63.051 58.200 -0.038 0.000 0.991 834 S CB -0.589 62.595 63.200 -0.027 0.000 0.823 834 S HN -0.330 7.964 8.310 -0.027 0.000 0.469 835 D N 1.933 122.303 120.400 -0.050 0.000 2.117 835 D HA -0.185 4.424 4.640 -0.052 0.000 0.198 835 D C 1.985 178.219 176.300 -0.111 0.000 0.982 835 D CA 3.399 57.364 54.000 -0.060 0.000 0.828 835 D CB 0.366 41.143 40.800 -0.038 0.000 0.967 835 D HN -0.700 7.635 8.370 -0.039 0.011 0.464 836 L N 0.910 122.056 121.223 -0.127 0.000 1.994 836 L HA -0.275 3.872 4.340 -0.322 0.000 0.208 836 L C 1.800 178.499 176.870 -0.285 0.000 1.071 836 L CA 3.229 57.929 54.840 -0.233 0.000 0.745 836 L CB -0.158 41.813 42.059 -0.146 0.000 0.892 836 L HN -0.390 7.715 8.230 -0.086 0.074 0.431 837 V N -1.335 118.483 119.914 -0.161 0.000 2.332 837 V HA -0.535 3.507 4.120 -0.130 0.000 0.248 837 V C 2.135 178.156 176.094 -0.121 0.000 1.055 837 V CA 3.905 66.131 62.300 -0.124 0.000 1.038 837 V CB -0.994 30.787 31.823 -0.069 0.000 0.651 837 V HN 0.540 8.553 8.190 -0.116 0.107 0.450 838 N N -0.545 118.092 118.700 -0.106 0.000 2.166 838 N HA -0.338 4.369 4.740 -0.055 0.000 0.186 838 N C 1.967 177.423 175.510 -0.091 0.000 1.019 838 N CA 3.456 56.460 53.050 -0.076 0.000 0.856 838 N CB -0.109 38.345 38.487 -0.055 0.000 0.993 838 N HN -0.250 8.070 8.380 -0.100 0.000 0.426 839 A N -0.030 122.691 122.820 -0.165 0.000 1.902 839 A HA -0.243 4.049 4.320 -0.048 0.000 0.217 839 A C 2.105 179.610 177.584 -0.132 0.000 1.181 839 A CA 2.961 54.897 52.037 -0.168 0.000 0.623 839 A CB -0.610 18.188 19.000 -0.338 0.000 0.818 839 A HN -0.303 7.630 8.150 -0.205 0.094 0.443 840 I N -0.972 119.441 120.570 -0.262 0.000 2.286 840 I HA -0.472 3.776 4.170 0.131 0.000 0.248 840 I C 2.103 178.228 176.117 0.013 0.000 1.115 840 I CA 3.978 65.245 61.300 -0.055 0.000 1.392 840 I CB -0.335 37.620 38.000 -0.075 0.000 1.065 840 I HN -0.198 7.778 8.210 -0.391 0.000 0.418 841 K N -0.252 120.135 120.400 -0.023 0.000 2.103 841 K HA -0.470 3.852 4.320 0.004 0.000 0.207 841 K C 2.203 178.811 176.600 0.014 0.000 1.048 841 K CA 3.675 59.960 56.287 -0.003 0.000 0.930 841 K CB -0.151 32.340 32.500 -0.016 0.000 0.716 841 K HN -0.058 8.064 8.250 -0.062 0.091 0.444 842 A N -2.347 120.485 122.820 0.020 0.000 1.898 842 A HA -0.189 4.145 4.320 0.024 0.000 0.214 842 A C 1.566 179.182 177.584 0.053 0.000 1.183 842 A CA 2.628 54.685 52.037 0.033 0.000 0.622 842 A CB -0.403 18.617 19.000 0.034 0.000 0.824 842 A HN -0.673 7.381 8.150 0.007 0.100 0.444 843 D N -0.347 120.106 120.400 0.089 0.000 2.104 843 D HA -0.299 4.394 4.640 0.088 0.000 0.194 843 D C 2.168 178.508 176.300 0.066 0.000 0.994 843 D CA 2.737 56.800 54.000 0.105 0.000 0.830 843 D CB 0.007 40.929 40.800 0.204 0.000 0.959 843 D HN -0.380 7.980 8.370 0.100 0.070 0.452 844 A N -2.319 120.537 122.820 0.061 0.000 2.070 844 A HA -0.243 4.098 4.320 0.035 0.000 0.220 844 A C 2.070 179.670 177.584 0.026 0.000 1.159 844 A CA 2.576 54.636 52.037 0.039 0.000 0.656 844 A CB -0.518 18.504 19.000 0.037 0.000 0.800 844 A HN 0.222 8.414 8.150 0.069 0.000 0.453 845 E N -1.086 119.130 120.200 0.026 0.000 2.150 845 E HA -0.193 4.166 4.350 0.015 0.000 0.193 845 E C 1.095 177.705 176.600 0.017 0.000 0.985 845 E CA 1.980 58.392 56.400 0.019 0.000 0.814 845 E CB 0.175 29.886 29.700 0.018 0.000 0.752 845 E HN -0.489 7.722 8.360 0.032 0.168 0.466 846 G N -2.252 106.561 108.800 0.021 0.000 4.331 846 G HA2 0.148 4.116 3.960 0.014 0.000 0.299 846 G HA3 0.148 4.118 3.960 0.018 0.000 0.299 846 G C -1.376 173.534 174.900 0.017 0.000 1.158 846 G CA -0.613 44.497 45.100 0.017 0.000 0.916 846 G HN -0.634 7.554 8.290 0.027 0.118 0.553 847 E N 0.346 120.556 120.200 0.016 0.000 2.319 847 E HA 0.030 4.389 4.350 0.015 0.000 0.268 847 E C -0.132 176.476 176.600 0.013 0.000 1.050 847 E CA -0.694 55.715 56.400 0.014 0.000 0.878 847 E CB 1.515 31.221 29.700 0.010 0.000 1.066 847 E HN -0.816 7.489 8.360 0.016 0.065 0.406 848 S N 2.501 118.210 115.700 0.016 0.000 2.470 848 S HA 0.025 4.504 4.470 0.014 0.000 0.225 848 S C -0.422 174.190 174.600 0.021 0.000 1.006 848 S CA 1.961 60.172 58.200 0.018 0.000 0.934 848 S CB 0.884 64.096 63.200 0.019 0.000 0.778 848 S HN 0.245 8.566 8.310 0.019 0.000 0.517 849 D N 2.045 122.458 120.400 0.021 0.000 2.460 849 D HA 0.195 4.847 4.640 0.020 0.000 0.232 849 D C -0.799 175.497 176.300 -0.007 0.000 1.079 849 D CA -1.155 52.854 54.000 0.014 0.000 0.864 849 D CB 0.819 41.636 40.800 0.029 0.000 1.048 849 D HN -0.613 8.155 8.370 0.021 -0.385 0.523 850 L N 5.296 126.519 121.223 0.000 0.000 2.465 850 L HA 0.078 4.417 4.340 -0.001 0.000 0.224 850 L C 1.739 178.606 176.870 -0.006 0.000 1.145 850 L CA 1.552 56.391 54.840 -0.001 0.000 0.834 850 L CB 0.124 42.185 42.059 0.004 0.000 0.944 850 L HN 0.554 8.788 8.230 0.006 0.000 0.451 851 E N 0.757 120.952 120.200 -0.010 0.000 2.051 851 E HA -0.277 4.069 4.350 -0.006 0.000 0.189 851 E C 1.801 178.383 176.600 -0.029 0.000 0.979 851 E CA 2.812 59.205 56.400 -0.012 0.000 0.803 851 E CB -0.500 29.198 29.700 -0.003 0.000 0.761 851 E HN -0.336 8.115 8.360 -0.006 -0.094 0.451 852 N N -0.249 118.402 118.700 -0.083 0.000 2.104 852 N HA -0.287 4.380 4.740 -0.122 0.000 0.190 852 N C 2.089 177.575 175.510 -0.040 0.000 1.024 852 N CA 3.151 56.097 53.050 -0.173 0.000 0.853 852 N CB 0.008 38.197 38.487 -0.497 0.000 1.008 852 N HN 0.114 8.830 8.380 -0.077 -0.383 0.424 853 S N 0.608 116.290 115.700 -0.030 0.000 2.382 853 S HA -0.362 4.119 4.470 0.018 0.000 0.228 853 S C 1.857 176.472 174.600 0.024 0.000 1.027 853 S CA 3.659 61.863 58.200 0.008 0.000 0.991 853 S CB -0.145 63.059 63.200 0.006 0.000 0.823 853 S HN 0.205 8.491 8.310 -0.041 0.000 0.469 854 R N 1.689 122.196 120.500 0.012 0.000 2.073 854 R HA -0.245 4.100 4.340 0.008 0.000 0.234 854 R C 2.602 178.907 176.300 0.010 0.000 1.134 854 R CA 2.947 59.051 56.100 0.008 0.000 0.952 854 R CB -0.463 29.837 30.300 -0.001 0.000 0.850 854 R HN -0.830 7.361 8.270 0.002 0.080 0.433 855 K N 0.476 120.885 120.400 0.015 0.000 2.063 855 K HA -0.275 4.006 4.320 -0.064 0.000 0.208 855 K C 2.361 178.975 176.600 0.023 0.000 1.048 855 K CA 2.435 58.710 56.287 -0.020 0.000 0.928 855 K CB -0.833 31.639 32.500 -0.048 0.000 0.713 855 K HN -0.076 8.184 8.250 0.017 0.000 0.442 856 L N -0.756 120.560 121.223 0.154 0.000 2.013 856 L HA -0.343 4.167 4.340 0.284 0.000 0.212 856 L C 2.535 179.451 176.870 0.076 0.000 1.073 856 L CA 3.399 58.341 54.840 0.170 0.000 0.753 856 L CB -0.127 42.010 42.059 0.130 0.000 0.890 856 L HN 0.384 8.514 8.230 0.162 0.198 0.432 857 L N -4.034 117.214 121.223 0.041 0.000 2.313 857 L HA -0.272 4.077 4.340 0.015 0.000 0.214 857 L C 2.457 179.329 176.870 0.002 0.000 1.119 857 L CA 2.720 57.570 54.840 0.017 0.000 0.809 857 L CB -0.577 41.488 42.059 0.011 0.000 0.933 857 L HN -0.184 8.071 8.230 0.042 0.000 0.449 858 S N 1.244 116.940 115.700 -0.005 0.000 2.357 858 S HA -0.284 4.176 4.470 -0.016 0.000 0.221 858 S C 1.724 176.309 174.600 -0.024 0.000 1.031 858 S CA 3.937 62.125 58.200 -0.021 0.000 0.982 858 S CB -0.654 62.524 63.200 -0.036 0.000 0.853 858 S HN -0.272 7.908 8.310 -0.001 0.129 0.458 859 A N 0.579 123.382 122.820 -0.029 0.000 1.930 859 A HA -0.156 4.145 4.320 -0.033 0.000 0.217 859 A C 1.686 179.271 177.584 0.002 0.000 1.175 859 A CA 2.776 54.800 52.037 -0.021 0.000 0.627 859 A CB -0.838 18.150 19.000 -0.021 0.000 0.815 859 A HN 0.352 8.483 8.150 -0.032 0.000 0.443 860 A N -2.321 120.505 122.820 0.009 0.000 1.972 860 A HA -0.305 4.011 4.320 -0.006 0.000 0.219 860 A C 1.766 179.342 177.584 -0.012 0.000 1.169 860 A CA 3.016 55.050 52.037 -0.005 0.000 0.635 860 A CB -0.810 18.183 19.000 -0.011 0.000 0.810 860 A HN 0.404 8.456 8.150 0.019 0.109 0.446 861 K N -0.828 119.565 120.400 -0.011 0.000 2.026 861 K HA -0.287 4.025 4.320 -0.014 0.000 0.208 861 K C 2.197 178.790 176.600 -0.011 0.000 1.048 861 K CA 3.312 59.592 56.287 -0.012 0.000 0.929 861 K CB -0.087 32.406 32.500 -0.012 0.000 0.713 861 K HN -0.674 7.459 8.250 -0.009 0.112 0.439 862 I N -0.155 120.409 120.570 -0.010 0.000 2.264 862 I HA -0.512 3.654 4.170 -0.008 0.000 0.248 862 I C 2.061 178.176 176.117 -0.004 0.000 1.111 862 I CA 3.787 65.082 61.300 -0.007 0.000 1.382 862 I CB -0.478 37.517 38.000 -0.007 0.000 1.060 862 I HN -0.595 7.608 8.210 -0.012 0.000 0.418 863 L N -0.088 121.133 121.223 -0.004 0.000 1.971 863 L HA -0.437 3.905 4.340 0.004 0.000 0.215 863 L C 2.165 179.029 176.870 -0.009 0.000 1.072 863 L CA 3.260 58.098 54.840 -0.003 0.000 0.758 863 L CB -1.881 40.173 42.059 -0.008 0.000 0.889 863 L HN -0.003 8.145 8.230 -0.004 0.080 0.433 864 A N -1.656 121.155 122.820 -0.015 0.000 1.929 864 A HA -0.345 3.964 4.320 -0.018 0.000 0.216 864 A C 1.914 179.490 177.584 -0.013 0.000 1.176 864 A CA 3.046 55.073 52.037 -0.017 0.000 0.628 864 A CB -0.618 18.370 19.000 -0.020 0.000 0.816 864 A HN -0.077 8.064 8.150 -0.016 0.000 0.444 865 D N -0.710 119.683 120.400 -0.012 0.000 2.097 865 D HA -0.309 4.324 4.640 -0.011 0.000 0.195 865 D C 2.182 178.476 176.300 -0.010 0.000 0.989 865 D CA 3.731 57.725 54.000 -0.010 0.000 0.827 865 D CB -0.019 40.776 40.800 -0.009 0.000 0.966 865 D HN 0.300 8.556 8.370 -0.011 0.108 0.456 866 A N -1.879 120.936 122.820 -0.007 0.000 1.968 866 A HA -0.126 4.190 4.320 -0.007 0.000 0.217 866 A C 2.164 179.742 177.584 -0.011 0.000 1.169 866 A CA 3.177 55.210 52.037 -0.006 0.000 0.638 866 A CB -0.554 18.448 19.000 0.003 0.000 0.812 866 A HN 0.342 8.378 8.150 -0.006 0.111 0.446 867 T N 1.486 116.033 114.554 -0.011 0.000 2.821 867 T HA -0.377 3.963 4.350 -0.017 0.000 0.267 867 T C 1.479 176.168 174.700 -0.019 0.000 1.046 867 T CA 4.518 66.609 62.100 -0.015 0.000 1.139 867 T CB -0.445 68.415 68.868 -0.014 0.000 0.871 867 T HN -0.478 7.655 8.240 -0.009 0.102 0.454 868 A N 1.389 124.199 122.820 -0.017 0.000 1.933 868 A HA -0.252 4.057 4.320 -0.018 0.000 0.218 868 A C 2.112 179.684 177.584 -0.020 0.000 1.175 868 A CA 3.433 55.459 52.037 -0.018 0.000 0.628 868 A CB -0.913 18.078 19.000 -0.015 0.000 0.814 868 A HN 0.185 8.325 8.150 -0.015 0.000 0.444 869 K N -1.665 118.723 120.400 -0.020 0.000 2.148 869 K HA -0.202 4.105 4.320 -0.021 0.000 0.204 869 K C 2.306 178.886 176.600 -0.032 0.000 1.050 869 K CA 2.369 58.643 56.287 -0.022 0.000 0.942 869 K CB -0.280 32.209 32.500 -0.018 0.000 0.724 869 K HN -0.552 7.609 8.250 -0.017 0.078 0.446 870 M N 1.407 120.985 119.600 -0.036 0.000 2.099 870 M HA -0.227 4.213 4.480 -0.068 0.000 0.262 870 M C 1.871 178.140 176.300 -0.052 0.000 1.067 870 M CA 1.630 56.897 55.300 -0.054 0.000 1.124 870 M CB -0.828 31.740 32.600 -0.054 0.000 1.353 870 M HN 0.206 8.268 8.290 -0.029 0.211 0.410 871 V N -0.504 119.387 119.914 -0.039 0.000 2.490 871 V HA -0.477 3.620 4.120 -0.037 0.000 0.250 871 V C 1.872 177.947 176.094 -0.032 0.000 1.061 871 V CA 4.500 66.780 62.300 -0.034 0.000 1.064 871 V CB -0.497 31.311 31.823 -0.025 0.000 0.670 871 V HN 0.481 8.651 8.190 -0.033 0.000 0.461 872 E N 0.091 120.272 120.200 -0.031 0.000 2.047 872 E HA -0.324 4.012 4.350 -0.024 0.000 0.191 872 E C 2.013 178.593 176.600 -0.034 0.000 0.987 872 E CA 3.424 59.807 56.400 -0.028 0.000 0.799 872 E CB -0.052 29.634 29.700 -0.024 0.000 0.752 872 E HN -0.124 8.012 8.360 -0.030 0.206 0.449 873 A N -0.974 121.821 122.820 -0.042 0.000 1.898 873 A HA -0.186 4.108 4.320 -0.042 0.000 0.216 873 A C 1.996 179.546 177.584 -0.056 0.000 1.181 873 A CA 2.961 54.969 52.037 -0.049 0.000 0.620 873 A CB -0.804 18.160 19.000 -0.060 0.000 0.819 873 A HN 0.276 8.290 8.150 -0.043 0.110 0.442 874 A N -3.059 119.724 122.820 -0.061 0.000 1.933 874 A HA -0.331 3.947 4.320 -0.069 0.000 0.218 874 A C 1.063 178.621 177.584 -0.044 0.000 1.175 874 A CA 2.741 54.742 52.037 -0.060 0.000 0.628 874 A CB -0.385 18.579 19.000 -0.061 0.000 0.814 874 A HN 0.168 8.281 8.150 -0.061 0.000 0.444 875 K N -3.422 116.956 120.400 -0.037 0.000 2.076 875 K HA -0.227 4.078 4.320 -0.026 0.000 0.204 875 K C 2.971 179.553 176.600 -0.030 0.000 1.051 875 K CA 2.634 58.903 56.287 -0.028 0.000 0.949 875 K CB 0.091 32.577 32.500 -0.023 0.000 0.726 875 K HN -0.641 7.576 8.250 -0.037 0.011 0.443 876 G N -1.578 107.202 108.800 -0.034 0.000 2.408 876 G HA2 -0.098 3.845 3.960 -0.030 0.000 0.217 876 G HA3 -0.098 3.842 3.960 -0.033 0.000 0.217 876 G C 0.111 174.984 174.900 -0.046 0.000 1.150 876 G CA 1.391 46.470 45.100 -0.035 0.000 0.776 876 G HN -0.184 8.013 8.290 -0.035 0.073 0.542 877 A N -0.018 122.772 122.820 -0.050 0.000 2.577 877 A HA 0.139 4.418 4.320 -0.069 0.000 0.280 877 A C -0.626 176.922 177.584 -0.061 0.000 1.331 877 A CA -0.894 51.106 52.037 -0.060 0.000 0.935 877 A CB 0.095 19.062 19.000 -0.056 0.000 1.082 877 A HN -0.174 7.931 8.150 -0.048 0.017 0.525 878 A N -0.459 122.329 122.820 -0.054 0.000 2.916 878 A HA -0.004 4.295 4.320 -0.036 0.000 0.254 878 A C -1.085 176.467 177.584 -0.053 0.000 1.544 878 A CA -1.051 50.961 52.037 -0.041 0.000 1.224 878 A CB -1.977 17.007 19.000 -0.025 0.000 1.012 878 A HN -0.561 7.466 8.150 -0.050 0.093 0.636 879 A N 1.795 124.559 122.820 -0.094 0.000 5.093 879 A HA -0.415 3.778 4.320 -0.213 0.000 0.329 879 A C -0.946 176.451 177.584 -0.312 0.000 1.836 879 A CA 1.880 53.816 52.037 -0.169 0.000 0.707 879 A CB -1.576 17.392 19.000 -0.053 0.000 1.389 879 A HN -0.250 7.743 8.150 -0.089 0.104 0.383 880 H N 0.904 119.970 119.070 -0.006 0.000 2.685 880 H HA 0.392 4.944 4.556 -0.006 0.000 0.307 880 H C -1.000 174.323 175.328 -0.008 0.000 1.017 880 H CA -2.462 53.582 56.048 -0.007 0.000 1.237 880 H CB 0.182 29.941 29.762 -0.006 0.000 1.409 880 H HN 0.019 8.333 8.280 0.057 0.000 0.488 881 P HA 0.106 4.543 4.420 0.028 0.000 0.228 881 P C -1.202 176.123 177.300 0.042 0.000 1.748 881 P CA -0.209 62.914 63.100 0.038 0.000 0.909 881 P CB -1.509 30.199 31.700 0.014 0.000 1.882 882 D N 1.565 121.998 120.400 0.054 0.000 2.563 882 D HA 0.079 4.734 4.640 0.025 0.000 0.222 882 D C -0.297 176.013 176.300 0.017 0.000 1.145 882 D CA -0.868 53.150 54.000 0.030 0.000 1.001 882 D CB -0.928 39.885 40.800 0.023 0.000 1.049 882 D HN -0.194 8.120 8.370 0.079 0.103 0.515 883 S N 3.541 119.248 115.700 0.012 0.000 2.520 883 S HA 0.074 4.546 4.470 0.004 0.000 0.219 883 S C 0.534 175.135 174.600 0.002 0.000 1.028 883 S CA 0.910 59.113 58.200 0.005 0.000 0.921 883 S CB 1.086 64.288 63.200 0.004 0.000 0.844 883 S HN -0.352 7.930 8.310 0.013 0.035 0.495 884 E N 0.713 120.915 120.200 0.003 0.000 3.385 884 E HA 0.125 4.475 4.350 -0.001 0.000 0.206 884 E C -1.545 175.055 176.600 0.000 0.000 0.997 884 E CA -0.501 55.900 56.400 0.001 0.000 1.278 884 E CB -0.283 29.417 29.700 0.000 0.000 1.165 884 E HN -0.453 7.910 8.360 0.005 0.000 0.452 885 E N -1.381 118.818 120.200 -0.000 0.000 2.291 885 E HA -0.407 4.000 4.350 -0.004 -0.059 0.181 885 E C -0.409 176.191 176.600 -0.001 0.000 1.480 885 E CA 0.968 57.367 56.400 -0.002 0.000 0.674 885 E CB -1.884 27.814 29.700 -0.003 0.000 1.108 885 E HN 0.132 8.434 8.360 -0.000 0.058 0.357 886 Q N 1.150 120.951 119.800 0.002 0.000 3.184 886 Q HA -0.075 4.268 4.340 0.005 0.000 0.288 886 Q C -0.324 175.678 176.000 0.002 0.000 1.412 886 Q CA -0.373 55.433 55.803 0.005 0.000 0.991 886 Q CB -1.263 27.483 28.738 0.013 0.000 1.688 886 Q HN 0.422 9.196 8.270 0.003 -0.502 0.554 887 Q N -1.716 118.083 119.800 -0.001 0.000 2.455 887 Q HA -0.364 3.974 4.340 -0.004 0.000 0.343 887 Q C -1.517 174.478 176.000 -0.007 0.000 1.458 887 Q CA 0.808 56.609 55.803 -0.003 0.000 0.923 887 Q CB -1.563 27.174 28.738 -0.001 0.000 1.149 887 Q HN -0.047 8.155 8.270 -0.001 0.067 0.357 888 Q N -0.391 119.403 119.800 -0.010 0.000 2.327 888 Q HA -0.054 4.274 4.340 -0.020 0.000 0.254 888 Q C -0.004 175.988 176.000 -0.014 0.000 0.952 888 Q CA 0.688 56.482 55.803 -0.015 0.000 0.884 888 Q CB 0.796 29.524 28.738 -0.016 0.000 1.224 888 Q HN -0.091 8.175 8.270 -0.008 0.000 0.422 889 R N 0.000 120.490 120.500 -0.017 0.000 2.786 889 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 889 R CA 0.000 56.091 56.100 -0.014 0.000 0.921 889 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 889 R HN 0.000 8.257 8.270 -0.022 0.000 0.535