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 2jx0_1_A DATA FIRST_RESID 640 DATA SEQUENCE LDGDPDPGLP STEDVILKTE QVTKNIQELL RAAQEFKHDS FVPCSEKIHL DATA SEQUENCE AVTEMASLFP KRPALEPVRS SLRLLNASAY RLQSECRKTV PPEPGAPVDF DATA SEQUENCE QLLTQQVIQC AYDIAKAAKQ LVTITTREKK Q 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 640 L HA 0.000 4.348 4.340 0.014 0.000 0.249 640 L C 0.000 176.875 176.870 0.008 0.000 1.165 640 L CA 0.000 54.846 54.840 0.010 0.000 0.813 640 L CB 0.000 42.065 42.059 0.010 0.000 0.961 641 D N -1.675 118.730 120.400 0.009 0.000 2.435 641 D HA 0.038 4.681 4.640 0.005 0.000 0.159 641 D C 0.161 176.466 176.300 0.008 0.000 1.452 641 D CA 0.270 54.275 54.000 0.007 0.000 1.417 641 D CB 1.601 42.405 40.800 0.008 0.000 2.058 641 D HN 0.558 8.935 8.370 0.011 0.000 0.311 642 G N 1.243 110.049 108.800 0.010 0.000 2.374 642 G HA2 -0.148 3.817 3.960 0.009 0.000 0.067 642 G HA3 -0.148 3.817 3.960 0.008 0.000 0.067 642 G C -1.998 172.910 174.900 0.012 0.000 1.023 642 G CA -0.319 44.786 45.100 0.010 0.000 1.131 642 G HN -0.361 7.937 8.290 0.013 0.000 0.436 643 D N 3.416 123.823 120.400 0.011 0.000 2.370 643 D HA 0.104 4.751 4.640 0.012 0.000 0.235 643 D C -0.754 175.556 176.300 0.017 0.000 1.228 643 D CA -0.041 53.966 54.000 0.012 0.000 0.884 643 D CB 0.543 41.349 40.800 0.010 0.000 1.201 643 D HN 0.008 8.384 8.370 0.009 0.000 0.456 644 P HA 0.043 4.631 4.420 0.033 -0.148 0.272 644 P C -1.117 176.201 177.300 0.030 0.000 1.223 644 P CA -0.204 62.913 63.100 0.028 0.000 0.784 644 P CB 0.917 32.632 31.700 0.025 0.000 0.923 645 D N 0.606 121.032 120.400 0.043 0.000 2.210 645 D HA 0.343 5.001 4.640 0.030 0.000 0.249 645 D C -0.093 176.237 176.300 0.051 0.000 1.078 645 D CA -3.134 50.892 54.000 0.043 0.000 0.875 645 D CB 1.847 42.675 40.800 0.046 0.000 1.175 645 D HN -0.209 8.194 8.370 0.055 0.000 0.440 646 P HA -0.092 4.349 4.420 0.036 0.000 0.215 646 P C 0.012 177.343 177.300 0.052 0.000 1.157 646 P CA 0.977 64.100 63.100 0.037 0.000 0.859 646 P CB 0.692 32.407 31.700 0.025 0.000 0.786 647 G N -1.167 107.662 108.800 0.048 0.000 3.039 647 G HA2 0.108 4.113 3.960 0.075 0.000 0.159 647 G HA3 0.108 4.090 3.960 0.037 0.000 0.159 647 G C -2.005 172.932 174.900 0.062 0.000 1.284 647 G CA -1.561 43.574 45.100 0.057 0.000 0.996 647 G HN -0.726 7.675 8.290 0.035 -0.090 0.592 648 L N -1.466 119.769 121.223 0.020 0.000 2.344 648 L HA 0.511 4.787 4.340 -0.106 0.000 0.272 648 L C 0.366 177.177 176.870 -0.097 0.000 1.035 648 L CA -3.437 51.358 54.840 -0.076 0.000 0.807 648 L CB 0.763 42.757 42.059 -0.108 0.000 1.237 648 L HN -0.156 8.085 8.230 0.020 0.000 0.442 649 P HA -0.041 4.334 4.420 -0.074 0.000 0.214 649 P C -0.481 176.761 177.300 -0.096 0.000 1.162 649 P CA 1.244 64.277 63.100 -0.112 0.000 0.874 649 P CB 0.317 31.936 31.700 -0.136 0.000 0.784 650 S N -1.493 114.132 115.700 -0.124 0.000 2.552 650 S HA 0.320 4.751 4.470 -0.065 0.000 0.314 650 S C -0.077 174.474 174.600 -0.082 0.000 1.099 650 S CA -0.974 57.173 58.200 -0.088 0.000 1.070 650 S CB 2.118 65.268 63.200 -0.083 0.000 0.998 650 S HN -0.302 7.899 8.310 -0.181 0.000 0.474 651 T N 7.312 121.836 114.554 -0.051 0.000 2.701 651 T HA -0.319 4.010 4.350 -0.035 0.000 0.263 651 T C 1.126 175.808 174.700 -0.029 0.000 1.040 651 T CA 4.378 66.458 62.100 -0.034 0.000 1.147 651 T CB 0.187 69.043 68.868 -0.020 0.000 0.865 651 T HN 0.454 8.668 8.240 -0.044 0.000 0.426 652 E N 0.767 120.950 120.200 -0.027 0.000 2.058 652 E HA -0.302 4.039 4.350 -0.015 0.000 0.194 652 E C 1.523 178.108 176.600 -0.025 0.000 0.997 652 E CA 3.945 60.333 56.400 -0.021 0.000 0.801 652 E CB -0.899 28.789 29.700 -0.019 0.000 0.746 652 E HN 0.205 8.548 8.360 -0.028 0.000 0.450 653 D N -2.553 117.824 120.400 -0.038 0.000 2.158 653 D HA -0.266 4.355 4.640 -0.031 0.000 0.197 653 D C 2.610 178.886 176.300 -0.039 0.000 0.995 653 D CA 3.217 57.191 54.000 -0.044 0.000 0.846 653 D CB -0.778 39.980 40.800 -0.069 0.000 0.941 653 D HN 0.336 8.680 8.370 -0.044 0.000 0.456 654 V N -0.038 119.849 119.914 -0.045 0.000 2.307 654 V HA -0.486 3.630 4.120 -0.008 0.000 0.245 654 V C 1.722 177.826 176.094 0.016 0.000 1.045 654 V CA 3.866 66.158 62.300 -0.014 0.000 1.024 654 V CB 0.007 31.824 31.823 -0.009 0.000 0.651 654 V HN -0.758 7.283 8.190 -0.056 0.115 0.449 655 I N -0.166 120.407 120.570 0.006 0.000 2.127 655 I HA -0.475 3.705 4.170 0.016 0.000 0.241 655 I C 1.849 177.971 176.117 0.008 0.000 1.075 655 I CA 4.351 65.656 61.300 0.009 0.000 1.334 655 I CB -0.351 37.650 38.000 0.002 0.000 1.040 655 I HN -0.518 7.620 8.210 -0.005 0.069 0.405 656 L N -3.308 117.917 121.223 0.003 0.000 2.191 656 L HA -0.265 4.076 4.340 0.003 0.000 0.212 656 L C 2.123 178.999 176.870 0.010 0.000 1.103 656 L CA 3.986 58.828 54.840 0.003 0.000 0.769 656 L CB -1.218 40.840 42.059 -0.002 0.000 0.908 656 L HN 0.039 8.267 8.230 -0.003 0.000 0.438 657 K N -1.403 119.006 120.400 0.016 0.000 2.103 657 K HA -0.214 4.122 4.320 0.027 0.000 0.204 657 K C 2.335 178.959 176.600 0.040 0.000 1.052 657 K CA 2.566 58.872 56.287 0.032 0.000 0.945 657 K CB -0.583 31.944 32.500 0.045 0.000 0.722 657 K HN -0.349 7.786 8.250 0.011 0.122 0.443 658 T N 0.963 115.540 114.554 0.038 0.000 2.894 658 T HA -0.078 4.296 4.350 0.040 0.000 0.258 658 T C 1.494 176.203 174.700 0.016 0.000 1.043 658 T CA 3.444 65.564 62.100 0.034 0.000 1.141 658 T CB -0.145 68.745 68.868 0.036 0.000 0.873 658 T HN -0.002 8.167 8.240 0.035 0.092 0.449 659 E N 2.059 122.266 120.200 0.011 0.000 2.118 659 E HA -0.306 4.043 4.350 -0.002 0.000 0.195 659 E C 2.082 178.682 176.600 0.001 0.000 0.992 659 E CA 2.785 59.187 56.400 0.002 0.000 0.804 659 E CB -1.123 28.578 29.700 0.001 0.000 0.741 659 E HN 0.364 8.623 8.360 0.013 0.109 0.458 660 Q N -1.767 118.037 119.800 0.006 0.000 2.172 660 Q HA -0.258 4.083 4.340 0.002 0.000 0.200 660 Q C 2.000 178.003 176.000 0.005 0.000 0.964 660 Q CA 2.864 58.670 55.803 0.006 0.000 0.855 660 Q CB -0.281 28.463 28.738 0.010 0.000 0.918 660 Q HN -0.462 7.799 8.270 0.010 0.015 0.444 661 V N 0.666 120.585 119.914 0.009 0.000 2.295 661 V HA -0.427 3.700 4.120 0.012 0.000 0.246 661 V C 1.928 178.017 176.094 -0.009 0.000 1.049 661 V CA 4.146 66.450 62.300 0.007 0.000 1.024 661 V CB -0.440 31.392 31.823 0.015 0.000 0.648 661 V HN -0.783 7.283 8.190 0.014 0.132 0.447 662 T N -2.467 112.078 114.554 -0.015 0.000 2.788 662 T HA -0.376 3.949 4.350 -0.041 0.000 0.268 662 T C 1.849 176.529 174.700 -0.032 0.000 1.044 662 T CA 4.197 66.278 62.100 -0.031 0.000 1.139 662 T CB -0.382 68.466 68.868 -0.034 0.000 0.867 662 T HN -0.307 7.927 8.240 -0.009 0.000 0.454 663 K N 0.349 120.737 120.400 -0.021 0.000 2.057 663 K HA -0.254 4.053 4.320 -0.023 0.000 0.206 663 K C 2.583 179.172 176.600 -0.019 0.000 1.050 663 K CA 2.271 58.547 56.287 -0.019 0.000 0.935 663 K CB -0.800 31.693 32.500 -0.011 0.000 0.715 663 K HN -0.786 7.360 8.250 -0.015 0.095 0.439 664 N N -0.225 118.466 118.700 -0.015 0.000 2.223 664 N HA -0.251 4.481 4.740 -0.013 0.000 0.185 664 N C 2.449 177.941 175.510 -0.030 0.000 1.016 664 N CA 2.919 55.960 53.050 -0.015 0.000 0.863 664 N CB -0.122 38.363 38.487 -0.004 0.000 0.983 664 N HN -0.379 7.995 8.380 -0.010 0.000 0.429 665 I N 0.380 120.929 120.570 -0.035 0.000 2.315 665 I HA -0.493 3.645 4.170 -0.054 0.000 0.248 665 I C 1.432 177.517 176.117 -0.053 0.000 1.117 665 I CA 3.933 65.204 61.300 -0.048 0.000 1.404 665 I CB -0.178 37.792 38.000 -0.050 0.000 1.071 665 I HN -0.364 7.722 8.210 -0.031 0.106 0.419 666 Q N -0.198 119.575 119.800 -0.046 0.000 2.181 666 Q HA -0.444 3.873 4.340 -0.039 0.000 0.205 666 Q C 2.360 178.341 176.000 -0.031 0.000 0.980 666 Q CA 3.684 59.465 55.803 -0.037 0.000 0.862 666 Q CB -0.341 28.379 28.738 -0.031 0.000 0.905 666 Q HN -0.455 7.705 8.270 -0.043 0.083 0.429 667 E N -1.571 118.608 120.200 -0.035 0.000 2.110 667 E HA -0.292 4.050 4.350 -0.014 0.000 0.193 667 E C 2.436 178.995 176.600 -0.069 0.000 0.988 667 E CA 2.850 59.231 56.400 -0.032 0.000 0.804 667 E CB -0.482 29.203 29.700 -0.025 0.000 0.745 667 E HN -0.572 7.748 8.360 -0.034 0.019 0.458 668 L N -0.234 120.914 121.223 -0.126 0.000 2.109 668 L HA -0.163 3.950 4.340 -0.378 0.000 0.207 668 L C 1.777 178.498 176.870 -0.249 0.000 1.086 668 L CA 2.005 56.675 54.840 -0.282 0.000 0.760 668 L CB -0.719 41.164 42.059 -0.292 0.000 0.910 668 L HN -0.497 7.564 8.230 -0.100 0.109 0.437 669 L N -2.541 118.627 121.223 -0.093 0.000 2.044 669 L HA -0.474 3.864 4.340 -0.002 0.000 0.205 669 L C 2.156 179.040 176.870 0.023 0.000 1.075 669 L CA 3.255 58.094 54.840 -0.001 0.000 0.747 669 L CB -0.865 41.235 42.059 0.069 0.000 0.903 669 L HN -0.287 7.821 8.230 -0.071 0.080 0.435 670 R N -1.536 118.975 120.500 0.018 0.000 2.096 670 R HA -0.344 4.026 4.340 0.051 0.000 0.235 670 R C 2.202 178.543 176.300 0.068 0.000 1.127 670 R CA 3.176 59.301 56.100 0.041 0.000 0.968 670 R CB -0.795 29.522 30.300 0.028 0.000 0.861 670 R HN 0.540 8.701 8.270 -0.001 0.108 0.440 671 A N -1.546 121.319 122.820 0.074 0.000 2.015 671 A HA -0.208 4.196 4.320 0.140 0.000 0.219 671 A C 1.120 178.886 177.584 0.304 0.000 1.163 671 A CA 2.587 54.731 52.037 0.178 0.000 0.646 671 A CB -0.606 18.524 19.000 0.217 0.000 0.806 671 A HN -0.214 7.935 8.150 0.020 0.013 0.448 672 A N -1.272 121.708 122.820 0.267 0.000 1.872 672 A HA -0.314 4.280 4.320 0.457 0.000 0.214 672 A C 2.435 180.035 177.584 0.027 0.000 1.187 672 A CA 2.629 54.828 52.037 0.270 0.000 0.614 672 A CB -0.500 18.630 19.000 0.216 0.000 0.826 672 A HN -0.672 7.410 8.150 0.119 0.139 0.442 673 Q N -1.023 118.822 119.800 0.076 0.000 2.226 673 Q HA -0.255 4.145 4.340 0.101 0.000 0.204 673 Q C 1.564 177.672 176.000 0.179 0.000 0.975 673 Q CA 2.504 58.370 55.803 0.106 0.000 0.866 673 Q CB -0.154 28.643 28.738 0.098 0.000 0.915 673 Q HN -0.237 8.085 8.270 0.087 0.000 0.440 674 E N -1.887 118.402 120.200 0.148 0.000 2.463 674 E HA -0.045 4.410 4.350 0.176 0.000 0.193 674 E C -1.233 175.497 176.600 0.216 0.000 1.041 674 E CA -0.875 55.623 56.400 0.163 0.000 0.879 674 E CB 0.187 29.947 29.700 0.100 0.000 0.997 674 E HN -0.785 7.519 8.360 0.117 0.126 0.478 675 F N -2.292 117.613 119.950 -0.075 0.000 2.572 675 F HA -0.328 3.976 4.527 -0.372 0.000 0.282 675 F C -0.427 175.153 175.800 -0.366 0.000 1.047 675 F CA 1.698 59.534 58.000 -0.272 0.000 1.022 675 F CB -1.650 37.226 39.000 -0.206 0.000 1.226 675 F HN -0.457 7.677 8.300 0.077 0.212 0.827 676 K N 0.837 121.065 120.400 -0.287 0.000 2.877 676 K HA 0.262 4.488 4.320 -0.156 0.000 0.176 676 K C 0.049 176.455 176.600 -0.323 0.000 1.075 676 K CA -1.600 54.583 56.287 -0.174 0.000 0.939 676 K CB -0.435 32.099 32.500 0.056 0.000 1.237 676 K HN -0.095 7.994 8.250 -0.268 0.000 0.607 677 H N 1.107 119.937 119.070 -0.400 0.000 2.422 677 H HA -0.377 3.346 4.556 -1.389 0.000 0.298 677 H C 1.430 176.643 175.328 -0.191 0.000 1.098 677 H CA 3.663 59.351 56.048 -0.600 0.000 1.315 677 H CB -0.256 29.281 29.762 -0.376 0.000 1.382 677 H HN 0.289 8.016 8.280 -0.922 0.000 0.523 678 D N -3.099 117.319 120.400 0.031 0.000 2.269 678 D HA -0.149 4.536 4.640 0.074 0.000 0.208 678 D C 0.541 176.908 176.300 0.111 0.000 0.963 678 D CA 2.195 56.237 54.000 0.069 0.000 0.864 678 D CB -0.547 40.281 40.800 0.047 0.000 0.936 678 D HN 0.282 8.626 8.370 -0.007 0.021 0.505 679 S N -0.957 114.836 115.700 0.155 0.000 2.548 679 S HA 0.096 4.645 4.470 0.130 0.000 0.215 679 S C 0.680 175.464 174.600 0.307 0.000 0.976 679 S CA 1.144 59.460 58.200 0.193 0.000 0.908 679 S CB 0.464 63.764 63.200 0.167 0.000 0.781 679 S HN -0.166 8.039 8.310 0.121 0.178 0.519 680 F N 1.501 121.472 119.950 0.035 0.000 2.206 680 F HA -0.209 4.333 4.527 0.026 0.000 0.298 680 F C 1.880 177.698 175.800 0.031 0.000 1.090 680 F CA 2.058 60.079 58.000 0.036 0.000 1.323 680 F CB -0.382 38.654 39.000 0.059 0.000 1.028 680 F HN -0.654 7.731 8.300 0.460 0.192 0.492 681 V N 0.104 120.153 119.914 0.225 0.000 2.233 681 V HA -0.408 3.782 4.120 0.117 0.000 0.247 681 V C -0.196 175.946 176.094 0.079 0.000 1.050 681 V CA 6.142 68.516 62.300 0.123 0.000 1.010 681 V CB -1.412 30.467 31.823 0.094 0.000 0.637 681 V HN 0.184 8.520 8.190 0.243 0.000 0.444 682 P HA -0.059 4.502 4.420 0.037 -0.120 0.216 682 P C 1.650 178.968 177.300 0.031 0.000 1.153 682 P CA 2.578 65.706 63.100 0.047 0.000 0.844 682 P CB -0.522 31.207 31.700 0.048 0.000 0.787 683 C N -2.468 116.850 119.300 0.029 0.000 2.413 683 C HA -0.428 4.026 4.460 -0.010 0.000 0.277 683 C C 2.070 177.037 174.990 -0.038 0.000 1.265 683 C CA 5.141 64.148 59.018 -0.018 0.000 1.752 683 C CB -0.143 27.558 27.740 -0.064 0.000 1.998 683 C HN -0.061 8.205 8.230 0.061 0.000 0.489 684 S N -0.207 115.475 115.700 -0.030 0.000 2.414 684 S HA -0.265 4.169 4.470 -0.059 0.000 0.227 684 S C 1.682 176.291 174.600 0.015 0.000 1.022 684 S CA 3.557 61.740 58.200 -0.029 0.000 0.958 684 S CB -0.381 62.808 63.200 -0.017 0.000 0.797 684 S HN 0.125 8.321 8.310 -0.003 0.112 0.493 685 E N 2.436 122.653 120.200 0.030 0.000 2.047 685 E HA -0.308 4.085 4.350 0.072 0.000 0.191 685 E C 2.107 178.736 176.600 0.049 0.000 0.987 685 E CA 3.034 59.461 56.400 0.045 0.000 0.799 685 E CB -0.009 29.706 29.700 0.025 0.000 0.752 685 E HN -0.613 7.664 8.360 0.026 0.098 0.449 686 K N -1.357 119.060 120.400 0.027 0.000 2.152 686 K HA -0.272 4.060 4.320 0.020 0.000 0.206 686 K C 2.300 178.920 176.600 0.034 0.000 1.048 686 K CA 3.039 59.340 56.287 0.023 0.000 0.933 686 K CB -0.398 32.109 32.500 0.011 0.000 0.721 686 K HN 0.037 8.299 8.250 0.020 0.000 0.447 687 I N -0.819 119.770 120.570 0.031 0.000 2.315 687 I HA -0.443 3.739 4.170 0.020 0.000 0.248 687 I C 1.395 177.561 176.117 0.082 0.000 1.117 687 I CA 3.775 65.093 61.300 0.029 0.000 1.404 687 I CB -0.085 37.911 38.000 -0.008 0.000 1.071 687 I HN -0.746 7.456 8.210 0.020 0.020 0.419 688 H N 0.440 119.498 119.070 -0.019 0.000 2.387 688 H HA -0.262 4.291 4.556 -0.004 0.000 0.299 688 H C 1.995 177.322 175.328 -0.002 0.000 1.090 688 H CA 2.917 58.955 56.048 -0.016 0.000 1.332 688 H CB -0.168 29.565 29.762 -0.049 0.000 1.386 688 H HN -0.809 7.468 8.280 0.151 0.094 0.516 689 L N -2.112 119.180 121.223 0.115 0.000 2.012 689 L HA -0.446 3.884 4.340 -0.017 0.000 0.210 689 L C 2.065 178.974 176.870 0.064 0.000 1.073 689 L CA 3.300 58.162 54.840 0.037 0.000 0.748 689 L CB -1.062 41.005 42.059 0.013 0.000 0.891 689 L HN -0.344 7.936 8.230 0.105 0.013 0.431 690 A N -1.363 121.499 122.820 0.070 0.000 1.933 690 A HA -0.195 4.295 4.320 0.052 -0.140 0.218 690 A C 2.427 180.064 177.584 0.089 0.000 1.175 690 A CA 2.760 54.835 52.037 0.064 0.000 0.628 690 A CB -0.564 18.463 19.000 0.046 0.000 0.814 690 A HN -0.551 7.640 8.150 0.068 0.000 0.444 691 V N -1.012 118.975 119.914 0.120 0.000 2.270 691 V HA -0.401 3.777 4.120 0.096 0.000 0.245 691 V C 2.368 178.557 176.094 0.158 0.000 1.043 691 V CA 3.467 65.846 62.300 0.132 0.000 1.014 691 V CB -0.922 30.981 31.823 0.133 0.000 0.645 691 V HN -0.551 7.617 8.190 0.136 0.103 0.447 692 T N 2.284 116.955 114.554 0.195 0.000 2.777 692 T HA -0.292 4.155 4.350 0.161 0.000 0.266 692 T C 2.247 177.006 174.700 0.098 0.000 1.040 692 T CA 4.669 66.852 62.100 0.138 0.000 1.141 692 T CB -0.711 68.186 68.868 0.048 0.000 0.868 692 T HN 0.341 8.731 8.240 0.251 0.000 0.444 693 E N 1.372 121.617 120.200 0.077 0.000 2.085 693 E HA -0.361 4.016 4.350 0.046 0.000 0.194 693 E C 2.120 178.772 176.600 0.086 0.000 0.994 693 E CA 3.197 59.633 56.400 0.060 0.000 0.801 693 E CB -0.310 29.414 29.700 0.041 0.000 0.743 693 E HN 0.217 8.511 8.360 0.075 0.111 0.453 694 M N -0.036 119.634 119.600 0.117 0.000 2.077 694 M HA -0.367 4.190 4.480 0.128 0.000 0.261 694 M C 2.255 178.746 176.300 0.317 0.000 1.070 694 M CA 3.558 58.964 55.300 0.177 0.000 1.125 694 M CB 0.055 32.764 32.600 0.181 0.000 1.339 694 M HN -0.341 8.015 8.290 0.109 0.000 0.409 695 A N -1.323 121.658 122.820 0.269 0.000 1.933 695 A HA -0.292 4.279 4.320 0.419 0.000 0.218 695 A C 2.478 180.243 177.584 0.302 0.000 1.175 695 A CA 2.862 55.079 52.037 0.300 0.000 0.628 695 A CB -1.118 17.960 19.000 0.129 0.000 0.814 695 A HN 0.012 8.273 8.150 0.186 0.000 0.444 696 S N -2.136 113.670 115.700 0.177 0.000 2.383 696 S HA -0.280 4.255 4.470 0.108 0.000 0.229 696 S C 1.299 175.952 174.600 0.088 0.000 1.030 696 S CA 3.387 61.654 58.200 0.112 0.000 1.002 696 S CB 0.050 63.290 63.200 0.066 0.000 0.829 696 S HN -0.033 8.354 8.310 0.152 0.014 0.467 697 L N -2.354 118.903 121.223 0.056 0.000 2.265 697 L HA -0.153 4.142 4.340 -0.075 0.000 0.215 697 L C -0.118 176.640 176.870 -0.187 0.000 1.117 697 L CA 1.369 56.149 54.840 -0.101 0.000 0.782 697 L CB -0.029 41.903 42.059 -0.213 0.000 0.914 697 L HN -0.841 7.333 8.230 0.099 0.115 0.441 698 F N -1.778 118.178 119.950 0.010 0.000 2.371 698 F HA 0.100 4.631 4.527 0.007 0.000 0.329 698 F C -1.332 174.473 175.800 0.008 0.000 1.107 698 F CA -2.271 55.734 58.000 0.009 0.000 1.137 698 F CB -0.189 38.817 39.000 0.010 0.000 1.214 698 F HN -0.654 7.659 8.300 0.330 0.185 0.536 699 P HA 0.006 4.470 4.420 0.074 0.000 0.273 699 P C -0.639 176.721 177.300 0.101 0.000 1.250 699 P CA -0.864 62.301 63.100 0.108 0.000 0.793 699 P CB 0.946 32.697 31.700 0.085 0.000 1.011 700 K N -1.381 119.057 120.400 0.063 0.000 2.504 700 K HA -0.146 4.204 4.320 0.051 0.000 0.195 700 K C -0.745 175.877 176.600 0.037 0.000 1.036 700 K CA 1.101 57.416 56.287 0.047 0.000 0.984 700 K CB 0.062 32.582 32.500 0.033 0.000 0.788 700 K HN 0.342 8.623 8.250 0.052 0.000 0.488 701 R N -2.482 118.044 120.500 0.043 0.000 2.797 701 R HA 0.411 4.764 4.340 0.022 0.000 0.274 701 R C -2.966 173.359 176.300 0.042 0.000 1.652 701 R CA -3.064 53.055 56.100 0.032 0.000 1.175 701 R CB -0.511 29.803 30.300 0.023 0.000 1.283 701 R HN -0.412 7.815 8.270 0.055 0.076 0.513 702 P HA 0.032 4.506 4.420 0.090 0.000 0.272 702 P C -1.092 176.228 177.300 0.033 0.000 1.230 702 P CA -0.326 62.806 63.100 0.052 0.000 0.788 702 P CB 0.788 32.499 31.700 0.018 0.000 0.949 703 A N 1.500 124.344 122.820 0.041 0.000 2.535 703 A HA 0.236 4.567 4.320 0.019 0.000 0.273 703 A C -0.783 176.814 177.584 0.022 0.000 1.267 703 A CA -0.109 51.944 52.037 0.027 0.000 0.940 703 A CB 1.189 20.207 19.000 0.029 0.000 1.101 703 A HN 0.169 8.356 8.150 0.062 0.000 0.521 704 L N -2.125 119.109 121.223 0.019 0.000 2.329 704 L HA 0.162 4.510 4.340 0.013 0.000 0.279 704 L C 0.395 177.259 176.870 -0.009 0.000 1.014 704 L CA -1.262 53.584 54.840 0.010 0.000 0.814 704 L CB 2.648 44.718 42.059 0.019 0.000 1.257 704 L HN -0.450 7.720 8.230 0.020 0.073 0.424 705 E N 4.812 125.007 120.200 -0.008 0.000 2.031 705 E HA -0.271 4.069 4.350 -0.015 0.000 0.193 705 E C -0.360 176.224 176.600 -0.026 0.000 0.994 705 E CA 5.106 61.497 56.400 -0.015 0.000 0.800 705 E CB -1.565 28.128 29.700 -0.010 0.000 0.752 705 E HN 0.674 9.033 8.360 -0.002 0.000 0.447 706 P HA -0.120 4.279 4.420 -0.035 0.000 0.221 706 P C 1.514 178.776 177.300 -0.063 0.000 1.150 706 P CA 2.495 65.574 63.100 -0.036 0.000 0.800 706 P CB -0.346 31.339 31.700 -0.024 0.000 0.787 707 V N -0.333 119.538 119.914 -0.072 0.000 2.427 707 V HA -0.430 3.576 4.120 -0.189 0.000 0.248 707 V C 2.241 178.246 176.094 -0.149 0.000 1.051 707 V CA 3.863 66.079 62.300 -0.141 0.000 1.048 707 V CB -0.233 31.519 31.823 -0.118 0.000 0.666 707 V HN -0.191 7.858 8.190 -0.045 0.114 0.456 708 R N -1.249 119.198 120.500 -0.089 0.000 2.066 708 R HA -0.299 3.991 4.340 -0.083 0.000 0.232 708 R C 2.725 178.979 176.300 -0.075 0.000 1.131 708 R CA 3.398 59.453 56.100 -0.075 0.000 0.955 708 R CB -0.315 29.957 30.300 -0.045 0.000 0.851 708 R HN -0.518 7.713 8.270 -0.065 0.000 0.432 709 S N 0.162 115.823 115.700 -0.065 0.000 2.395 709 S HA -0.124 4.314 4.470 -0.053 0.000 0.225 709 S C 1.984 176.543 174.600 -0.070 0.000 1.027 709 S CA 3.358 61.523 58.200 -0.058 0.000 0.965 709 S CB -0.183 62.990 63.200 -0.044 0.000 0.812 709 S HN -0.642 7.632 8.310 -0.060 0.000 0.482 710 S N 3.691 119.338 115.700 -0.088 0.000 2.400 710 S HA -0.342 4.084 4.470 -0.072 0.000 0.232 710 S C 1.670 176.202 174.600 -0.113 0.000 1.025 710 S CA 3.683 61.824 58.200 -0.098 0.000 0.993 710 S CB -0.133 62.993 63.200 -0.124 0.000 0.808 710 S HN 0.343 8.489 8.310 -0.091 0.109 0.478 711 L N -0.226 120.914 121.223 -0.138 0.000 2.201 711 L HA -0.169 4.090 4.340 -0.136 0.000 0.212 711 L C 1.264 178.088 176.870 -0.077 0.000 1.105 711 L CA 3.115 57.880 54.840 -0.126 0.000 0.775 711 L CB -0.207 41.768 42.059 -0.140 0.000 0.913 711 L HN -0.494 7.630 8.230 -0.146 0.018 0.440 712 R N -1.028 119.429 120.500 -0.072 0.000 2.062 712 R HA -0.280 4.020 4.340 -0.067 0.000 0.229 712 R C 2.369 178.636 176.300 -0.055 0.000 1.128 712 R CA 3.298 59.361 56.100 -0.063 0.000 0.960 712 R CB -0.206 30.059 30.300 -0.058 0.000 0.855 712 R HN -0.492 7.593 8.270 -0.077 0.140 0.432 713 L N -2.324 118.869 121.223 -0.049 0.000 2.072 713 L HA -0.129 4.190 4.340 -0.035 0.000 0.205 713 L C 1.897 178.747 176.870 -0.033 0.000 1.079 713 L CA 3.159 57.977 54.840 -0.038 0.000 0.752 713 L CB -0.782 41.257 42.059 -0.034 0.000 0.906 713 L HN -0.333 7.865 8.230 -0.054 0.000 0.436 714 L N -0.471 120.730 121.223 -0.038 0.000 1.994 714 L HA -0.461 3.866 4.340 -0.023 0.000 0.208 714 L C 1.563 178.427 176.870 -0.010 0.000 1.071 714 L CA 4.021 58.845 54.840 -0.026 0.000 0.745 714 L CB -0.298 41.739 42.059 -0.036 0.000 0.892 714 L HN 0.441 8.534 8.230 -0.050 0.107 0.431 715 N N -1.534 117.165 118.700 -0.002 0.000 2.120 715 N HA -0.357 4.436 4.740 0.088 0.000 0.188 715 N C 2.145 177.679 175.510 0.041 0.000 1.024 715 N CA 2.876 55.952 53.050 0.043 0.000 0.852 715 N CB -0.779 37.725 38.487 0.027 0.000 1.003 715 N HN -0.394 7.974 8.380 -0.021 0.000 0.424 716 A N -0.136 122.674 122.820 -0.017 0.000 1.969 716 A HA -0.165 4.141 4.320 -0.023 0.000 0.218 716 A C 2.337 179.931 177.584 0.016 0.000 1.169 716 A CA 2.857 54.886 52.037 -0.014 0.000 0.635 716 A CB -0.815 18.159 19.000 -0.042 0.000 0.810 716 A HN -0.138 7.992 8.150 -0.033 0.000 0.445 717 S N 0.129 115.822 115.700 -0.011 0.000 2.356 717 S HA -0.344 4.119 4.470 -0.013 0.000 0.223 717 S C 1.795 176.359 174.600 -0.060 0.000 1.032 717 S CA 4.268 62.454 58.200 -0.024 0.000 1.005 717 S CB -0.185 63.000 63.200 -0.025 0.000 0.867 717 S HN 0.074 8.167 8.310 -0.017 0.207 0.449 718 A N 0.521 123.265 122.820 -0.127 0.000 2.015 718 A HA -0.243 3.939 4.320 -0.230 0.000 0.219 718 A C 1.761 179.110 177.584 -0.392 0.000 1.163 718 A CA 2.616 54.453 52.037 -0.333 0.000 0.646 718 A CB -0.493 18.140 19.000 -0.612 0.000 0.806 718 A HN -0.538 7.556 8.150 -0.094 0.000 0.448 719 Y N -0.267 119.842 120.300 -0.317 0.000 2.184 719 Y HA -0.305 4.148 4.550 -0.162 0.000 0.290 719 Y C 2.204 178.053 175.900 -0.085 0.000 1.129 719 Y CA 4.420 62.422 58.100 -0.164 0.000 1.144 719 Y CB 0.110 38.522 38.460 -0.080 0.000 0.995 719 Y HN -0.481 7.707 8.280 0.041 0.117 0.513 720 R N -0.571 119.979 120.500 0.083 0.000 2.073 720 R HA -0.361 4.019 4.340 0.066 0.000 0.234 720 R C 2.393 178.698 176.300 0.007 0.000 1.134 720 R CA 3.819 59.946 56.100 0.044 0.000 0.952 720 R CB -0.400 29.916 30.300 0.026 0.000 0.850 720 R HN 0.182 8.501 8.270 0.083 0.000 0.433 721 L N -0.876 120.331 121.223 -0.025 0.000 2.042 721 L HA -0.381 3.948 4.340 -0.019 0.000 0.210 721 L C 1.722 178.577 176.870 -0.026 0.000 1.076 721 L CA 3.348 58.167 54.840 -0.034 0.000 0.749 721 L CB -0.361 41.661 42.059 -0.062 0.000 0.893 721 L HN -0.180 8.027 8.230 -0.038 0.000 0.432 722 Q N -0.828 118.941 119.800 -0.053 0.000 2.046 722 Q HA -0.303 4.031 4.340 -0.011 0.000 0.200 722 Q C 3.043 179.039 176.000 -0.007 0.000 0.975 722 Q CA 3.220 59.001 55.803 -0.036 0.000 0.836 722 Q CB -0.204 28.483 28.738 -0.086 0.000 0.896 722 Q HN -0.423 7.783 8.270 -0.093 0.008 0.428 723 S N -0.535 115.164 115.700 -0.001 0.000 2.383 723 S HA -0.320 4.162 4.470 0.020 0.000 0.227 723 S C 2.336 176.956 174.600 0.033 0.000 1.026 723 S CA 3.186 61.401 58.200 0.024 0.000 0.981 723 S CB -0.196 63.033 63.200 0.047 0.000 0.818 723 S HN -0.158 8.146 8.310 -0.010 0.000 0.472 724 E N 1.364 121.586 120.200 0.035 0.000 2.047 724 E HA -0.245 4.130 4.350 0.041 0.000 0.191 724 E C 2.725 179.374 176.600 0.082 0.000 0.987 724 E CA 3.125 59.555 56.400 0.049 0.000 0.799 724 E CB -0.015 29.711 29.700 0.043 0.000 0.752 724 E HN 0.118 8.389 8.360 0.026 0.105 0.449 725 C N -1.670 117.688 119.300 0.097 0.000 2.432 725 C HA -0.184 4.438 4.460 0.269 0.000 0.280 725 C C 1.027 176.090 174.990 0.123 0.000 1.353 725 C CA 2.773 61.893 59.018 0.169 0.000 1.766 725 C CB -0.739 27.090 27.740 0.149 0.000 1.924 725 C HN 0.383 8.538 8.230 0.062 0.112 0.509 726 R N -0.567 119.976 120.500 0.072 0.000 2.117 726 R HA -0.259 4.114 4.340 0.054 0.000 0.243 726 R C 0.497 176.824 176.300 0.046 0.000 1.143 726 R CA 1.834 57.965 56.100 0.051 0.000 0.968 726 R CB -0.298 30.021 30.300 0.032 0.000 0.863 726 R HN -0.106 7.989 8.270 0.058 0.210 0.444 727 K N -0.783 119.642 120.400 0.043 0.000 2.403 727 K HA 0.157 4.489 4.320 0.019 0.000 0.235 727 K C -0.736 175.872 176.600 0.013 0.000 1.142 727 K CA -1.076 55.225 56.287 0.024 0.000 1.114 727 K CB -1.259 31.250 32.500 0.016 0.000 1.777 727 K HN -0.690 7.574 8.250 0.050 0.016 0.424 728 T N -0.731 113.830 114.554 0.012 0.000 2.852 728 T HA 0.030 4.342 4.350 -0.062 0.000 0.281 728 T C 0.134 174.777 174.700 -0.096 0.000 0.993 728 T CA -1.600 60.476 62.100 -0.041 0.000 0.933 728 T CB 2.226 71.094 68.868 -0.000 0.000 1.187 728 T HN -0.591 7.621 8.240 0.027 0.045 0.559 729 V N 0.064 119.847 119.914 -0.218 0.000 2.294 729 V HA 0.314 4.372 4.120 -0.103 0.000 0.258 729 V C -0.783 175.251 176.094 -0.099 0.000 1.080 729 V CA -3.085 59.097 62.300 -0.195 0.000 1.128 729 V CB -0.438 31.208 31.823 -0.295 0.000 1.323 729 V HN 0.386 8.368 8.190 -0.347 0.000 0.498 730 P HA 0.125 4.584 4.420 0.064 0.000 0.221 730 P C -1.190 176.118 177.300 0.014 0.000 1.150 730 P CA 0.654 63.770 63.100 0.026 0.000 0.800 730 P CB -1.338 30.376 31.700 0.024 0.000 0.787 731 P HA 0.034 4.453 4.420 -0.002 0.000 0.296 731 P C -0.726 176.566 177.300 -0.013 0.000 1.295 731 P CA -0.955 62.141 63.100 -0.007 0.000 0.754 731 P CB 0.174 31.868 31.700 -0.009 0.000 1.311 732 E N -1.592 118.598 120.200 -0.017 0.000 2.458 732 E HA -0.149 4.183 4.350 -0.029 0.000 0.264 732 E C 0.070 176.642 176.600 -0.048 0.000 1.097 732 E CA -0.159 56.224 56.400 -0.028 0.000 0.973 732 E CB -1.056 28.630 29.700 -0.022 0.000 0.963 732 E HN 0.080 8.432 8.360 -0.013 0.000 0.451 733 P HA -0.045 4.255 4.420 -0.200 0.000 0.226 733 P C -0.470 176.758 177.300 -0.119 0.000 1.153 733 P CA 0.682 63.689 63.100 -0.156 0.000 0.777 733 P CB 0.077 31.668 31.700 -0.182 0.000 0.794 734 G N -3.468 105.304 108.800 -0.045 0.000 3.141 734 G HA2 -0.012 3.964 3.960 0.027 0.000 0.218 734 G HA3 -0.012 3.949 3.960 0.002 0.000 0.218 734 G C -0.717 174.201 174.900 0.030 0.000 1.170 734 G CA -0.903 44.200 45.100 0.005 0.000 0.769 734 G HN -0.406 7.803 8.290 -0.044 0.055 0.546 735 A N 1.656 124.489 122.820 0.021 0.000 2.521 735 A HA 0.004 4.333 4.320 0.016 0.000 0.237 735 A C -0.852 176.764 177.584 0.054 0.000 1.087 735 A CA -0.614 51.439 52.037 0.027 0.000 0.777 735 A CB -0.776 18.230 19.000 0.009 0.000 1.035 735 A HN -0.725 7.243 8.150 -0.005 0.179 0.510 736 P HA -0.135 4.305 4.420 0.034 0.000 0.217 736 P C -0.624 176.693 177.300 0.029 0.000 1.151 736 P CA 0.827 63.945 63.100 0.030 0.000 0.828 736 P CB 0.207 31.916 31.700 0.014 0.000 0.788 737 V N 0.137 120.064 119.914 0.022 0.000 2.928 737 V HA -0.162 3.952 4.120 -0.010 0.000 0.307 737 V C -0.286 175.818 176.094 0.016 0.000 1.105 737 V CA 0.312 62.614 62.300 0.004 0.000 1.223 737 V CB 0.774 32.587 31.823 -0.017 0.000 0.930 737 V HN -0.600 7.601 8.190 0.017 0.000 0.499 738 D N 6.503 126.872 120.400 -0.052 0.000 2.517 738 D HA 0.154 4.671 4.640 -0.206 0.000 0.220 738 D C 0.480 176.650 176.300 -0.215 0.000 1.158 738 D CA -0.067 53.834 54.000 -0.165 0.000 0.992 738 D CB -1.882 38.819 40.800 -0.165 0.000 1.058 738 D HN 0.224 8.563 8.370 -0.052 0.000 0.516 739 F N 2.496 122.383 119.950 -0.105 0.000 2.120 739 F HA -0.500 3.844 4.527 -0.305 0.000 0.300 739 F C 1.081 176.848 175.800 -0.055 0.000 1.095 739 F CA 3.311 61.211 58.000 -0.166 0.000 1.249 739 F CB -1.004 37.915 39.000 -0.135 0.000 0.995 739 F HN -0.753 7.635 8.300 0.146 0.000 0.480 740 Q N -0.311 119.002 119.800 -0.812 0.000 2.084 740 Q HA -0.328 3.931 4.340 -0.135 0.000 0.202 740 Q C 1.979 177.859 176.000 -0.200 0.000 0.978 740 Q CA 2.900 58.452 55.803 -0.418 0.000 0.844 740 Q CB -0.253 28.157 28.738 -0.547 0.000 0.898 740 Q HN 0.110 7.293 8.270 -1.793 0.011 0.426 741 L N -0.867 120.228 121.223 -0.212 0.000 2.217 741 L HA -0.141 4.139 4.340 -0.100 0.000 0.211 741 L C 1.972 178.808 176.870 -0.056 0.000 1.107 741 L CA 1.739 56.510 54.840 -0.115 0.000 0.783 741 L CB -0.750 41.243 42.059 -0.110 0.000 0.919 741 L HN -0.550 7.407 8.230 -0.303 0.091 0.442 742 L N 0.901 122.098 121.223 -0.044 0.000 2.012 742 L HA -0.185 4.415 4.340 0.038 -0.237 0.210 742 L C 2.558 179.497 176.870 0.114 0.000 1.073 742 L CA 3.259 58.119 54.840 0.034 0.000 0.748 742 L CB -1.047 41.013 42.059 0.001 0.000 0.891 742 L HN 0.155 8.199 8.230 -0.090 0.132 0.431 743 T N -0.491 114.115 114.554 0.087 0.000 2.759 743 T HA -0.488 4.014 4.350 0.253 0.000 0.269 743 T C 1.952 176.669 174.700 0.028 0.000 1.042 743 T CA 4.879 67.040 62.100 0.102 0.000 1.140 743 T CB -0.581 68.284 68.868 -0.004 0.000 0.864 743 T HN -0.539 7.722 8.240 0.035 0.000 0.455 744 Q N 1.951 121.741 119.800 -0.016 0.000 2.119 744 Q HA -0.379 3.910 4.340 -0.084 0.000 0.201 744 Q C 2.072 178.044 176.000 -0.047 0.000 0.972 744 Q CA 3.358 59.128 55.803 -0.054 0.000 0.847 744 Q CB -0.488 28.215 28.738 -0.059 0.000 0.903 744 Q HN -0.429 7.730 8.270 -0.019 0.100 0.433 745 Q N -0.574 119.220 119.800 -0.010 0.000 2.049 745 Q HA -0.290 4.039 4.340 -0.018 0.000 0.198 745 Q C 2.676 178.675 176.000 -0.000 0.000 0.971 745 Q CA 3.510 59.312 55.803 -0.002 0.000 0.833 745 Q CB 0.407 29.157 28.738 0.019 0.000 0.896 745 Q HN -0.291 7.869 8.270 0.005 0.112 0.434 746 V N -1.925 118.005 119.914 0.026 0.000 2.427 746 V HA -0.382 3.718 4.120 -0.034 0.000 0.248 746 V C 1.643 177.708 176.094 -0.048 0.000 1.051 746 V CA 4.190 66.475 62.300 -0.025 0.000 1.048 746 V CB -0.435 31.343 31.823 -0.075 0.000 0.666 746 V HN 0.076 8.311 8.190 0.076 0.000 0.456 747 I N 0.568 121.098 120.570 -0.067 0.000 2.179 747 I HA -0.611 3.532 4.170 -0.045 0.000 0.242 747 I C 1.979 177.991 176.117 -0.175 0.000 1.088 747 I CA 4.490 65.695 61.300 -0.157 0.000 1.357 747 I CB -0.454 37.359 38.000 -0.311 0.000 1.051 747 I HN -0.272 7.908 8.210 -0.049 0.000 0.409 748 Q N -1.071 118.647 119.800 -0.138 0.000 2.050 748 Q HA -0.338 3.936 4.340 -0.110 0.000 0.202 748 Q C 2.714 178.722 176.000 0.013 0.000 0.980 748 Q CA 3.518 59.276 55.803 -0.075 0.000 0.840 748 Q CB -0.417 28.284 28.738 -0.061 0.000 0.898 748 Q HN -0.257 7.941 8.270 -0.121 0.000 0.424 749 C N -0.465 118.838 119.300 0.006 0.000 2.453 749 C HA -0.405 4.063 4.460 0.014 0.000 0.277 749 C C 1.394 176.407 174.990 0.039 0.000 1.262 749 C CA 3.762 62.789 59.018 0.014 0.000 1.718 749 C CB -0.784 26.953 27.740 -0.006 0.000 2.031 749 C HN -0.148 8.074 8.230 -0.014 0.000 0.480 750 A N -0.439 122.416 122.820 0.058 0.000 1.902 750 A HA -0.278 4.053 4.320 0.019 0.000 0.217 750 A C 2.020 179.692 177.584 0.146 0.000 1.181 750 A CA 3.162 55.246 52.037 0.079 0.000 0.623 750 A CB -0.886 18.162 19.000 0.081 0.000 0.818 750 A HN 0.417 8.477 8.150 0.037 0.113 0.443 751 Y N -2.598 117.679 120.300 -0.038 0.000 2.242 751 Y HA -0.358 4.176 4.550 -0.027 0.000 0.291 751 Y C 2.226 178.112 175.900 -0.024 0.000 1.137 751 Y CA 2.298 60.381 58.100 -0.028 0.000 1.181 751 Y CB -0.641 37.806 38.460 -0.022 0.000 0.989 751 Y HN 0.294 8.710 8.280 0.410 0.110 0.527 752 D N -0.083 120.397 120.400 0.133 0.000 2.097 752 D HA -0.249 4.427 4.640 0.060 0.000 0.197 752 D C 2.368 178.682 176.300 0.023 0.000 0.984 752 D CA 3.619 57.655 54.000 0.060 0.000 0.826 752 D CB 0.308 41.131 40.800 0.039 0.000 0.973 752 D HN -0.259 8.098 8.370 0.145 0.101 0.460 753 I N -0.224 120.356 120.570 0.015 0.000 2.394 753 I HA -0.373 3.792 4.170 -0.008 0.000 0.251 753 I C 1.277 177.385 176.117 -0.015 0.000 1.136 753 I CA 2.564 63.861 61.300 -0.005 0.000 1.425 753 I CB -0.476 37.516 38.000 -0.013 0.000 1.079 753 I HN 0.035 8.262 8.210 0.028 0.000 0.425 754 A N 0.027 122.831 122.820 -0.026 0.000 1.898 754 A HA -0.374 3.918 4.320 -0.048 0.000 0.216 754 A C 1.840 179.393 177.584 -0.052 0.000 1.181 754 A CA 3.026 55.029 52.037 -0.057 0.000 0.620 754 A CB -0.640 18.289 19.000 -0.118 0.000 0.819 754 A HN 0.007 8.134 8.150 -0.012 0.016 0.442 755 K N -2.083 118.292 120.400 -0.042 0.000 2.103 755 K HA -0.251 4.044 4.320 -0.042 0.000 0.204 755 K C 2.126 178.715 176.600 -0.018 0.000 1.052 755 K CA 2.604 58.873 56.287 -0.030 0.000 0.945 755 K CB 0.077 32.570 32.500 -0.012 0.000 0.722 755 K HN -0.373 7.859 8.250 -0.030 0.000 0.443 756 A N -2.011 120.801 122.820 -0.014 0.000 2.019 756 A HA -0.314 3.997 4.320 -0.014 0.000 0.219 756 A C 1.342 178.917 177.584 -0.015 0.000 1.164 756 A CA 2.660 54.688 52.037 -0.015 0.000 0.644 756 A CB -0.546 18.445 19.000 -0.015 0.000 0.805 756 A HN -0.023 8.121 8.150 -0.011 0.000 0.449 757 A N -3.350 119.462 122.820 -0.014 0.000 1.968 757 A HA -0.313 4.006 4.320 -0.002 0.000 0.217 757 A C 1.526 179.107 177.584 -0.005 0.000 1.169 757 A CA 2.590 54.623 52.037 -0.006 0.000 0.638 757 A CB -0.636 18.360 19.000 -0.006 0.000 0.812 757 A HN -0.406 7.594 8.150 -0.018 0.139 0.446 758 K N -0.903 119.489 120.400 -0.012 0.000 2.103 758 K HA -0.399 3.916 4.320 -0.008 0.000 0.207 758 K C 2.564 179.161 176.600 -0.004 0.000 1.048 758 K CA 3.594 59.875 56.287 -0.010 0.000 0.930 758 K CB -0.370 32.120 32.500 -0.017 0.000 0.716 758 K HN -0.436 7.676 8.250 -0.018 0.127 0.444 759 Q N -1.824 117.972 119.800 -0.007 0.000 2.230 759 Q HA -0.220 4.118 4.340 -0.004 0.000 0.202 759 Q C 2.509 178.509 176.000 -0.001 0.000 0.963 759 Q CA 2.763 58.562 55.803 -0.006 0.000 0.866 759 Q CB 0.012 28.743 28.738 -0.011 0.000 0.931 759 Q HN -0.639 7.614 8.270 -0.010 0.012 0.452 760 L N -0.377 120.846 121.223 0.001 0.000 2.131 760 L HA -0.103 4.240 4.340 0.005 0.000 0.206 760 L C 1.887 178.780 176.870 0.038 0.000 1.087 760 L CA 2.061 56.909 54.840 0.013 0.000 0.767 760 L CB -0.625 41.440 42.059 0.010 0.000 0.917 760 L HN -0.723 7.368 8.230 -0.003 0.137 0.441 761 V N -0.046 119.886 119.914 0.029 0.000 2.453 761 V HA -0.320 3.827 4.120 0.045 0.000 0.247 761 V C 1.656 177.765 176.094 0.024 0.000 1.048 761 V CA 3.125 65.443 62.300 0.031 0.000 1.049 761 V CB 0.199 32.033 31.823 0.019 0.000 0.672 761 V HN 0.447 8.648 8.190 0.019 0.000 0.457 762 T N 1.248 115.811 114.554 0.016 0.000 2.904 762 T HA -0.241 4.116 4.350 0.011 0.000 0.267 762 T C 1.646 176.356 174.700 0.016 0.000 1.059 762 T CA 3.745 65.852 62.100 0.012 0.000 1.137 762 T CB -0.547 68.325 68.868 0.006 0.000 0.879 762 T HN -0.352 7.896 8.240 0.012 0.000 0.467 763 I N 0.465 121.047 120.570 0.020 0.000 2.315 763 I HA -0.295 3.886 4.170 0.018 0.000 0.248 763 I C 1.700 177.838 176.117 0.036 0.000 1.117 763 I CA 3.380 64.695 61.300 0.025 0.000 1.404 763 I CB -0.748 37.266 38.000 0.024 0.000 1.071 763 I HN -0.513 7.692 8.210 0.020 0.017 0.419 764 T N -0.962 113.620 114.554 0.047 0.000 2.777 764 T HA -0.285 4.101 4.350 0.059 0.000 0.266 764 T C 1.464 176.182 174.700 0.030 0.000 1.040 764 T CA 3.719 65.850 62.100 0.051 0.000 1.141 764 T CB -0.419 68.487 68.868 0.063 0.000 0.868 764 T HN -0.381 7.889 8.240 0.049 0.000 0.444 765 T N 1.966 116.534 114.554 0.023 0.000 2.737 765 T HA -0.188 4.170 4.350 0.013 0.000 0.265 765 T C 1.197 175.904 174.700 0.013 0.000 1.038 765 T CA 3.713 65.822 62.100 0.015 0.000 1.144 765 T CB 0.234 69.108 68.868 0.011 0.000 0.866 765 T HN -0.517 7.738 8.240 0.025 0.000 0.434 766 R N -1.017 119.491 120.500 0.013 0.000 2.115 766 R HA -0.193 4.152 4.340 0.008 0.000 0.230 766 R C 0.705 177.013 176.300 0.012 0.000 1.111 766 R CA 1.390 57.497 56.100 0.011 0.000 0.976 766 R CB -0.266 30.040 30.300 0.010 0.000 0.870 766 R HN -0.458 7.821 8.270 0.015 0.000 0.445 767 E N 0.035 120.245 120.200 0.017 0.000 2.418 767 E HA -0.120 4.240 4.350 0.017 0.000 0.261 767 E C -0.566 176.042 176.600 0.014 0.000 1.070 767 E CA 0.863 57.274 56.400 0.019 0.000 0.931 767 E CB 0.902 30.619 29.700 0.028 0.000 0.954 767 E HN -0.515 7.750 8.360 0.021 0.108 0.439 768 K N -1.128 119.279 120.400 0.012 0.000 2.443 768 K HA 0.064 4.389 4.320 0.007 0.000 0.200 768 K C -0.164 176.441 176.600 0.008 0.000 1.278 768 K CA -0.113 56.179 56.287 0.009 0.000 0.925 768 K CB 0.819 33.323 32.500 0.007 0.000 1.225 768 K HN 0.024 8.282 8.250 0.014 0.000 0.514 769 K N 0.140 120.547 120.400 0.011 0.000 3.419 769 K HA -0.243 4.084 4.320 0.012 0.000 0.272 769 K C -1.256 175.348 176.600 0.006 0.000 0.973 769 K CA 1.001 57.294 56.287 0.010 0.000 0.749 769 K CB -1.103 31.404 32.500 0.010 0.000 1.403 769 K HN 0.133 8.390 8.250 0.013 0.000 0.456 770 Q N 0.000 119.803 119.800 0.006 0.000 2.315 770 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 770 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 770 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 770 Q HN 0.000 8.274 8.270 0.007 0.000 0.481