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 2dxm_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 1 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 1 V C 0.000 176.100 176.094 0.009 0.000 1.182 1 V CA 0.000 62.301 62.300 0.001 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 2 L N 0.562 121.796 121.223 0.018 0.000 2.283 2 L HA 0.168 4.681 4.340 0.025 -0.158 0.287 2 L C -0.197 176.680 176.870 0.011 0.000 1.073 2 L CA -0.745 54.110 54.840 0.024 0.000 0.822 2 L CB 0.146 42.233 42.059 0.045 0.000 1.186 2 L HN -0.457 7.783 8.230 0.018 0.000 0.436 3 S N 5.765 121.469 115.700 0.005 0.000 2.614 3 S HA 0.352 4.821 4.470 -0.001 0.000 0.265 3 S C -0.353 174.244 174.600 -0.005 0.000 1.303 3 S CA -1.526 56.674 58.200 -0.001 0.000 1.000 3 S CB -0.009 63.189 63.200 -0.003 0.000 0.935 3 S HN 0.127 8.698 8.310 0.006 -0.257 0.551 4 P HA -0.295 4.118 4.420 -0.012 0.000 0.216 4 P C 0.613 177.905 177.300 -0.014 0.000 1.154 4 P CA 2.937 66.030 63.100 -0.010 0.000 0.865 4 P CB -0.148 31.547 31.700 -0.009 0.000 0.789 5 A N -3.862 118.951 122.820 -0.012 0.000 1.902 5 A HA -0.350 3.962 4.320 -0.013 0.000 0.217 5 A C 1.688 179.262 177.584 -0.017 0.000 1.181 5 A CA 2.936 54.965 52.037 -0.013 0.000 0.623 5 A CB -0.825 18.168 19.000 -0.011 0.000 0.818 5 A HN -0.353 7.776 8.150 -0.009 0.015 0.443 6 D N -1.023 119.369 120.400 -0.014 0.000 2.084 6 D HA -0.264 4.368 4.640 -0.013 0.000 0.194 6 D C 2.678 178.955 176.300 -0.039 0.000 0.990 6 D CA 3.093 57.084 54.000 -0.015 0.000 0.826 6 D CB -0.453 40.349 40.800 0.003 0.000 0.971 6 D HN -0.664 7.606 8.370 -0.010 0.095 0.453 7 K N -0.645 119.731 120.400 -0.041 0.000 2.103 7 K HA -0.337 3.917 4.320 -0.110 0.000 0.207 7 K C 2.676 179.234 176.600 -0.070 0.000 1.048 7 K CA 3.373 59.619 56.287 -0.069 0.000 0.930 7 K CB -0.133 32.340 32.500 -0.045 0.000 0.716 7 K HN -0.374 7.861 8.250 -0.025 0.000 0.444 8 T N 2.129 116.657 114.554 -0.042 0.000 2.737 8 T HA -0.387 3.945 4.350 -0.030 0.000 0.265 8 T C 1.979 176.662 174.700 -0.027 0.000 1.038 8 T CA 4.835 66.917 62.100 -0.030 0.000 1.144 8 T CB -0.248 68.609 68.868 -0.019 0.000 0.866 8 T HN -0.273 7.936 8.240 -0.033 0.011 0.434 9 N N 1.459 120.142 118.700 -0.028 0.000 2.166 9 N HA -0.231 4.506 4.740 -0.005 0.000 0.186 9 N C 2.454 177.953 175.510 -0.019 0.000 1.019 9 N CA 3.146 56.185 53.050 -0.017 0.000 0.856 9 N CB -0.552 37.925 38.487 -0.018 0.000 0.993 9 N HN -0.263 8.026 8.380 -0.030 0.073 0.426 10 V N 0.863 120.732 119.914 -0.076 0.000 2.283 10 V HA -0.466 3.597 4.120 -0.094 0.000 0.243 10 V C 1.536 177.588 176.094 -0.070 0.000 1.039 10 V CA 4.189 66.397 62.300 -0.154 0.000 1.016 10 V CB -0.483 31.083 31.823 -0.428 0.000 0.650 10 V HN 0.135 8.155 8.190 -0.089 0.117 0.449 11 K N -0.493 119.866 120.400 -0.069 0.000 2.057 11 K HA -0.384 3.948 4.320 0.020 0.000 0.207 11 K C 2.408 179.042 176.600 0.056 0.000 1.049 11 K CA 3.590 59.877 56.287 -0.000 0.000 0.931 11 K CB -0.311 32.177 32.500 -0.020 0.000 0.714 11 K HN -0.304 7.889 8.250 -0.095 0.000 0.440 12 A N -1.517 121.324 122.820 0.035 0.000 1.865 12 A HA -0.246 4.096 4.320 0.037 0.000 0.217 12 A C 2.003 179.630 177.584 0.071 0.000 1.191 12 A CA 3.008 55.071 52.037 0.043 0.000 0.623 12 A CB -0.901 18.116 19.000 0.027 0.000 0.826 12 A HN -0.039 8.117 8.150 0.011 0.000 0.444 13 A N -1.941 120.937 122.820 0.096 0.000 1.898 13 A HA -0.197 4.186 4.320 0.105 0.000 0.216 13 A C 1.968 179.655 177.584 0.172 0.000 1.181 13 A CA 2.620 54.738 52.037 0.135 0.000 0.620 13 A CB -0.587 18.512 19.000 0.166 0.000 0.819 13 A HN -0.458 7.740 8.150 0.079 0.000 0.442 14 W N -1.570 119.735 121.300 0.010 0.000 2.519 14 W HA -0.174 4.525 4.660 0.066 0.000 0.266 14 W C 1.490 178.023 176.519 0.023 0.000 1.253 14 W CA 2.166 59.525 57.345 0.023 0.000 1.274 14 W CB 0.789 30.236 29.460 -0.022 0.000 1.114 14 W HN 0.400 8.755 8.180 0.292 0.000 0.596 15 G N -1.909 106.963 108.800 0.121 0.000 2.421 15 G HA2 -0.330 3.664 3.960 0.057 0.000 0.217 15 G HA3 -0.330 3.706 3.960 0.056 -0.043 0.217 15 G C 0.443 175.336 174.900 -0.012 0.000 1.143 15 G CA 1.351 46.481 45.100 0.049 0.000 0.784 15 G HN -0.106 8.128 8.290 0.148 0.145 0.541 16 K N -0.491 119.906 120.400 -0.005 0.000 2.366 16 K HA -0.119 4.202 4.320 0.003 0.000 0.198 16 K C 1.449 178.027 176.600 -0.037 0.000 1.044 16 K CA 0.987 57.272 56.287 -0.003 0.000 0.973 16 K CB -0.046 32.472 32.500 0.030 0.000 0.767 16 K HN -0.639 7.512 8.250 0.024 0.114 0.475 17 V N -2.002 117.821 119.914 -0.152 0.000 2.273 17 V HA -0.297 3.764 4.120 -0.099 0.000 0.242 17 V C 0.568 176.502 176.094 -0.266 0.000 1.035 17 V CA 2.647 64.787 62.300 -0.267 0.000 1.013 17 V CB 0.845 32.245 31.823 -0.706 0.000 0.652 17 V HN -0.779 7.141 8.190 -0.181 0.162 0.452 18 G N -1.685 106.943 108.800 -0.286 0.000 2.665 18 G HA2 -0.497 3.373 3.960 -0.150 0.000 0.326 18 G HA3 -0.497 3.370 3.960 -0.154 0.000 0.326 18 G C 0.651 175.401 174.900 -0.249 0.000 1.231 18 G CA 1.789 46.766 45.100 -0.204 0.000 0.992 18 G HN -0.634 7.451 8.290 -0.343 0.000 0.549 19 A N 4.765 127.412 122.820 -0.288 0.000 2.067 19 A HA -0.068 4.109 4.320 -0.240 0.000 0.219 19 A C 1.602 178.907 177.584 -0.465 0.000 1.158 19 A CA 2.178 54.004 52.037 -0.352 0.000 0.661 19 A CB -0.473 18.294 19.000 -0.387 0.000 0.801 19 A HN 0.386 8.376 8.150 -0.267 0.000 0.452 20 H N -3.317 115.508 119.070 -0.409 0.000 2.543 20 H HA -0.019 4.258 4.556 -0.464 0.000 0.269 20 H C 0.434 175.255 175.328 -0.845 0.000 1.005 20 H CA 0.124 55.780 56.048 -0.653 0.000 1.146 20 H CB -0.414 28.797 29.762 -0.918 0.000 1.353 20 H HN -0.483 7.479 8.280 -0.470 0.036 0.595 21 A N -0.422 122.115 122.820 -0.472 0.000 1.908 21 A HA -0.293 3.777 4.320 -0.417 0.000 0.218 21 A C 1.683 179.179 177.584 -0.147 0.000 1.181 21 A CA 3.330 55.172 52.037 -0.325 0.000 0.627 21 A CB -0.651 18.248 19.000 -0.167 0.000 0.818 21 A HN -0.573 7.254 8.150 -0.396 0.085 0.445 22 G N -3.251 105.474 108.800 -0.126 0.000 2.422 22 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.218 22 G HA3 -0.393 3.538 3.960 -0.049 0.000 0.218 22 G C 1.037 175.915 174.900 -0.037 0.000 1.146 22 G CA 1.894 46.965 45.100 -0.049 0.000 0.769 22 G HN 0.066 8.242 8.290 -0.166 0.014 0.547 23 E N 2.017 122.163 120.200 -0.090 0.000 2.106 23 E HA -0.256 4.095 4.350 0.002 0.000 0.192 23 E C 2.028 178.674 176.600 0.075 0.000 0.984 23 E CA 2.493 58.879 56.400 -0.023 0.000 0.806 23 E CB -0.225 29.452 29.700 -0.038 0.000 0.750 23 E HN -0.659 7.599 8.360 -0.171 0.000 0.458 24 Y N -1.951 118.262 120.300 -0.145 0.000 2.293 24 Y HA -0.220 4.179 4.550 -0.251 0.000 0.291 24 Y C 2.529 178.387 175.900 -0.071 0.000 1.137 24 Y CA 0.855 58.846 58.100 -0.182 0.000 1.202 24 Y CB 0.093 38.413 38.460 -0.234 0.000 0.990 24 Y HN -0.159 8.030 8.280 -0.151 0.000 0.537 25 G N -1.549 107.331 108.800 0.133 0.000 2.421 25 G HA2 -0.452 3.580 3.960 0.120 0.000 0.216 25 G HA3 -0.452 3.775 3.960 0.087 -0.215 0.216 25 G C 0.416 175.350 174.900 0.057 0.000 1.171 25 G CA 1.691 46.849 45.100 0.098 0.000 0.775 25 G HN -0.050 8.175 8.290 0.097 0.124 0.543 26 A N 1.358 124.210 122.820 0.053 0.000 1.969 26 A HA -0.225 4.133 4.320 0.063 0.000 0.218 26 A C 1.550 179.148 177.584 0.025 0.000 1.169 26 A CA 2.425 54.490 52.037 0.046 0.000 0.635 26 A CB -0.583 18.440 19.000 0.038 0.000 0.810 26 A HN -0.466 7.716 8.150 0.054 0.000 0.445 27 E N -0.316 119.901 120.200 0.027 0.000 2.072 27 E HA -0.309 4.046 4.350 0.007 0.000 0.190 27 E C 1.809 178.400 176.600 -0.014 0.000 0.982 27 E CA 2.587 58.995 56.400 0.013 0.000 0.803 27 E CB 0.012 29.730 29.700 0.031 0.000 0.755 27 E HN -0.477 7.796 8.360 0.049 0.116 0.453 28 A N -0.107 122.703 122.820 -0.017 0.000 1.940 28 A HA -0.218 4.073 4.320 -0.048 0.000 0.219 28 A C 2.347 179.869 177.584 -0.103 0.000 1.176 28 A CA 3.020 55.032 52.037 -0.041 0.000 0.631 28 A CB -0.539 18.457 19.000 -0.007 0.000 0.814 28 A HN -0.318 7.838 8.150 0.010 0.000 0.446 29 L N -2.481 118.664 121.223 -0.131 0.000 2.056 29 L HA -0.421 3.622 4.340 -0.496 0.000 0.207 29 L C 1.959 178.587 176.870 -0.404 0.000 1.078 29 L CA 2.788 57.423 54.840 -0.342 0.000 0.749 29 L CB -0.457 41.509 42.059 -0.156 0.000 0.901 29 L HN -0.540 7.638 8.230 -0.061 0.015 0.433 30 E N -0.563 119.593 120.200 -0.072 0.000 2.110 30 E HA -0.392 4.118 4.350 0.266 0.000 0.193 30 E C 2.489 179.105 176.600 0.027 0.000 0.988 30 E CA 3.320 59.763 56.400 0.072 0.000 0.804 30 E CB -0.307 29.420 29.700 0.045 0.000 0.745 30 E HN -0.397 7.943 8.360 -0.034 0.000 0.458 31 R N -2.271 118.209 120.500 -0.034 0.000 2.092 31 R HA -0.280 4.052 4.340 -0.013 0.000 0.231 31 R C 2.380 178.657 176.300 -0.038 0.000 1.119 31 R CA 3.191 59.272 56.100 -0.031 0.000 0.970 31 R CB -0.153 30.123 30.300 -0.040 0.000 0.864 31 R HN -0.248 7.864 8.270 -0.058 0.123 0.440 32 M N 0.805 120.355 119.600 -0.083 0.000 2.099 32 M HA -0.316 4.313 4.480 0.248 0.000 0.262 32 M C 1.890 178.210 176.300 0.034 0.000 1.067 32 M CA 3.847 59.149 55.300 0.003 0.000 1.124 32 M CB 0.160 32.651 32.600 -0.182 0.000 1.353 32 M HN -0.609 7.433 8.290 -0.182 0.139 0.410 33 F N -2.067 117.926 119.950 0.073 0.000 2.126 33 F HA -0.259 4.321 4.527 0.088 0.000 0.299 33 F C 2.613 178.432 175.800 0.033 0.000 1.096 33 F CA 2.778 60.809 58.000 0.052 0.000 1.255 33 F CB -0.951 38.048 39.000 -0.001 0.000 0.997 33 F HN -0.299 7.813 8.300 -0.314 0.000 0.479 34 L N -2.202 119.119 121.223 0.165 0.000 2.068 34 L HA -0.354 4.036 4.340 0.083 0.000 0.204 34 L C 2.146 178.989 176.870 -0.045 0.000 1.076 34 L CA 2.722 57.599 54.840 0.062 0.000 0.753 34 L CB -0.176 41.907 42.059 0.040 0.000 0.910 34 L HN -0.550 7.767 8.230 0.145 0.000 0.439 35 S N -1.883 113.712 115.700 -0.174 0.000 2.436 35 S HA -0.116 4.142 4.470 -0.353 0.000 0.228 35 S C 0.298 174.471 174.600 -0.713 0.000 1.014 35 S CA 2.529 60.431 58.200 -0.496 0.000 0.950 35 S CB 0.818 63.576 63.200 -0.736 0.000 0.784 35 S HN -0.552 7.684 8.310 -0.123 0.000 0.504 36 F N -1.589 118.407 119.950 0.077 0.000 2.686 36 F HA 0.453 5.022 4.527 0.070 0.000 0.365 36 F C -2.351 173.523 175.800 0.123 0.000 1.196 36 F CA -3.182 54.867 58.000 0.082 0.000 1.198 36 F CB 0.410 39.449 39.000 0.065 0.000 1.454 36 F HN -0.243 8.005 8.300 -0.019 0.040 0.539 37 P HA -0.112 4.567 4.420 0.206 -0.135 0.221 37 P C 1.031 178.454 177.300 0.206 0.000 1.145 37 P CA 2.078 65.294 63.100 0.193 0.000 0.795 37 P CB 0.000 31.772 31.700 0.119 0.000 0.775 38 T N -4.855 109.828 114.554 0.215 0.000 2.821 38 T HA -0.252 4.180 4.350 0.136 0.000 0.267 38 T C 1.347 176.199 174.700 0.253 0.000 1.046 38 T CA 4.134 66.345 62.100 0.186 0.000 1.139 38 T CB -0.715 68.251 68.868 0.163 0.000 0.871 38 T HN -0.020 8.320 8.240 0.234 0.041 0.454 39 T N -2.389 112.365 114.554 0.333 0.000 2.996 39 T HA -0.260 4.398 4.350 0.512 0.000 0.271 39 T C 1.561 176.617 174.700 0.593 0.000 1.126 39 T CA 2.663 65.038 62.100 0.457 0.000 1.103 39 T CB -0.539 68.548 68.868 0.365 0.000 0.870 39 T HN -0.496 7.919 8.240 0.321 0.017 0.528 40 K N 1.236 121.887 120.400 0.419 0.000 2.365 40 K HA -0.135 4.366 4.320 0.301 0.000 0.199 40 K C 2.126 178.834 176.600 0.181 0.000 1.045 40 K CA 2.302 58.753 56.287 0.272 0.000 0.962 40 K CB -0.160 32.403 32.500 0.105 0.000 0.759 40 K HN -0.550 7.736 8.250 0.345 0.171 0.469 41 T N -2.163 112.455 114.554 0.107 0.000 2.929 41 T HA -0.256 4.053 4.350 -0.068 0.000 0.271 41 T C 0.868 175.427 174.700 -0.234 0.000 1.085 41 T CA 3.007 65.043 62.100 -0.105 0.000 1.125 41 T CB -0.221 68.499 68.868 -0.247 0.000 0.874 41 T HN -0.032 8.152 8.240 0.157 0.150 0.494 42 Y N -2.341 117.957 120.300 -0.003 0.000 2.466 42 Y HA -0.020 4.408 4.550 -0.203 0.000 0.272 42 Y C -0.462 175.091 175.900 -0.579 0.000 1.169 42 Y CA 0.723 58.664 58.100 -0.266 0.000 1.285 42 Y CB 0.886 39.124 38.460 -0.369 0.000 1.078 42 Y HN -0.775 7.652 8.280 0.318 0.044 0.523 43 F N -2.991 116.927 119.950 -0.053 0.000 2.623 43 F HA 0.486 4.758 4.527 -0.426 0.000 0.361 43 F C -1.455 174.193 175.800 -0.252 0.000 1.469 43 F CA -3.217 54.564 58.000 -0.365 0.000 1.126 43 F CB -0.154 38.461 39.000 -0.641 0.000 1.221 43 F HN -0.489 7.736 8.300 0.168 0.176 0.536 44 P HA 0.003 4.447 4.420 0.039 0.000 0.229 44 P C -0.775 176.612 177.300 0.145 0.000 1.160 44 P CA 0.932 64.087 63.100 0.092 0.000 0.777 44 P CB 0.162 31.908 31.700 0.075 0.000 0.814 45 H N -6.388 112.749 119.070 0.111 0.000 2.539 45 H HA 0.101 4.723 4.556 0.110 0.000 0.269 45 H C -0.619 174.907 175.328 0.331 0.000 0.980 45 H CA -1.239 54.915 56.048 0.176 0.000 1.152 45 H CB -0.652 29.209 29.762 0.165 0.000 1.407 45 H HN -0.022 8.444 8.280 0.397 0.052 0.564 46 F N 1.922 121.664 119.950 -0.348 0.000 2.403 46 F HA 0.017 4.544 4.527 -0.195 -0.116 0.326 46 F C -1.082 174.623 175.800 -0.158 0.000 1.081 46 F CA -1.165 56.681 58.000 -0.258 0.000 1.041 46 F CB 1.819 40.635 39.000 -0.306 0.000 1.234 46 F HN -0.935 7.276 8.300 -0.051 0.059 0.503 47 D N 1.300 121.683 120.400 -0.027 0.000 2.468 47 D HA 0.110 4.736 4.640 -0.023 0.000 0.218 47 D C -0.308 175.961 176.300 -0.053 0.000 1.155 47 D CA -1.304 52.671 54.000 -0.042 0.000 0.924 47 D CB -0.565 40.199 40.800 -0.061 0.000 1.029 47 D HN 0.113 8.572 8.370 -0.139 -0.173 0.515 48 L N 5.243 126.419 121.223 -0.078 0.000 2.919 48 L HA 0.016 4.263 4.340 -0.156 0.000 0.242 48 L C -0.767 176.061 176.870 -0.071 0.000 1.366 48 L CA -0.524 54.224 54.840 -0.152 0.000 1.212 48 L CB -2.039 39.819 42.059 -0.335 0.000 1.604 48 L HN 0.033 8.222 8.230 -0.069 0.000 0.433 49 S N -1.191 114.496 115.700 -0.023 0.000 2.681 49 S HA 0.220 4.714 4.470 0.040 0.000 0.299 49 S C -1.363 173.273 174.600 0.060 0.000 1.113 49 S CA -2.034 56.183 58.200 0.029 0.000 1.013 49 S CB 1.452 64.670 63.200 0.031 0.000 1.076 49 S HN -0.441 7.765 8.310 -0.030 0.085 0.534 50 H N 3.576 122.655 119.070 0.014 0.000 3.094 50 H HA -0.296 4.440 4.556 0.038 -0.157 0.320 50 H C 1.719 177.057 175.328 0.018 0.000 1.000 50 H CA 2.706 58.768 56.048 0.024 0.000 1.413 50 H CB 0.061 29.835 29.762 0.019 0.000 1.405 50 H HN 0.217 8.615 8.280 0.195 0.000 0.586 51 G N 7.481 116.129 108.800 -0.253 0.000 2.179 51 G HA2 -0.411 3.457 3.960 -0.153 0.000 0.260 51 G HA3 -0.411 3.561 3.960 0.021 0.000 0.260 51 G C -0.842 174.031 174.900 -0.046 0.000 0.977 51 G CA 0.174 45.215 45.100 -0.097 0.000 0.641 51 G HN 0.205 8.159 8.290 -0.561 0.000 0.533 52 S N 0.284 115.958 115.700 -0.042 0.000 2.626 52 S HA -0.178 4.268 4.470 -0.041 0.000 0.303 52 S C 0.926 175.494 174.600 -0.053 0.000 1.256 52 S CA 0.549 58.722 58.200 -0.046 0.000 1.069 52 S CB 0.736 63.905 63.200 -0.052 0.000 0.807 52 S HN -0.624 7.588 8.310 -0.047 0.070 0.500 53 A N 7.211 129.994 122.820 -0.062 0.000 1.969 53 A HA -0.305 3.994 4.320 -0.035 0.000 0.218 53 A C 1.817 179.350 177.584 -0.085 0.000 1.169 53 A CA 2.971 54.974 52.037 -0.057 0.000 0.635 53 A CB -0.161 18.808 19.000 -0.052 0.000 0.810 53 A HN 0.741 8.854 8.150 -0.061 0.000 0.445 54 Q N -1.712 117.981 119.800 -0.178 0.000 2.050 54 Q HA -0.346 3.811 4.340 -0.305 0.000 0.202 54 Q C 2.442 178.347 176.000 -0.159 0.000 0.980 54 Q CA 3.097 58.687 55.803 -0.354 0.000 0.840 54 Q CB -0.122 28.143 28.738 -0.788 0.000 0.898 54 Q HN -0.384 7.760 8.270 -0.179 0.019 0.424 55 V N -0.393 119.507 119.914 -0.022 0.000 2.407 55 V HA -0.503 3.840 4.120 0.371 0.000 0.248 55 V C 1.886 178.075 176.094 0.158 0.000 1.055 55 V CA 4.100 66.510 62.300 0.182 0.000 1.049 55 V CB -0.224 31.691 31.823 0.153 0.000 0.662 55 V HN -0.684 7.459 8.190 -0.078 0.000 0.455 56 K N -0.129 120.310 120.400 0.066 0.000 2.097 56 K HA -0.252 4.100 4.320 0.055 0.000 0.205 56 K C 2.729 179.373 176.600 0.074 0.000 1.050 56 K CA 3.268 59.587 56.287 0.052 0.000 0.938 56 K CB -0.864 31.643 32.500 0.013 0.000 0.718 56 K HN -0.452 7.705 8.250 0.021 0.106 0.442 57 G N -2.259 106.589 108.800 0.079 0.000 2.422 57 G HA2 -0.224 3.778 3.960 0.070 0.000 0.218 57 G HA3 -0.224 3.783 3.960 0.079 0.000 0.218 57 G C 1.162 176.173 174.900 0.184 0.000 1.140 57 G CA 1.987 47.146 45.100 0.099 0.000 0.775 57 G HN -0.008 8.199 8.290 0.053 0.115 0.545 58 H N 3.027 122.196 119.070 0.166 0.000 2.395 58 H HA -0.079 4.623 4.556 0.244 0.000 0.299 58 H C 2.153 177.586 175.328 0.176 0.000 1.070 58 H CA 2.504 58.697 56.048 0.241 0.000 1.356 58 H CB 0.222 30.226 29.762 0.402 0.000 1.401 58 H HN -0.272 8.126 8.280 0.337 0.084 0.524 59 G N -2.158 106.715 108.800 0.122 0.000 2.432 59 G HA2 -0.411 3.547 3.960 -0.004 0.000 0.219 59 G HA3 -0.411 3.664 3.960 0.067 -0.074 0.219 59 G C 0.773 175.689 174.900 0.025 0.000 1.135 59 G CA 1.909 47.034 45.100 0.041 0.000 0.767 59 G HN 0.246 8.573 8.290 0.201 0.083 0.550 60 K N 0.959 121.383 120.400 0.041 0.000 2.103 60 K HA -0.242 4.100 4.320 0.036 0.000 0.204 60 K C 1.841 178.466 176.600 0.041 0.000 1.052 60 K CA 2.597 58.907 56.287 0.039 0.000 0.945 60 K CB -0.142 32.381 32.500 0.039 0.000 0.722 60 K HN -0.508 7.654 8.250 0.065 0.127 0.443 61 K N -0.902 119.515 120.400 0.029 0.000 2.097 61 K HA -0.266 4.089 4.320 0.057 0.000 0.205 61 K C 2.420 179.025 176.600 0.008 0.000 1.050 61 K CA 3.372 59.678 56.287 0.032 0.000 0.938 61 K CB -0.008 32.528 32.500 0.060 0.000 0.718 61 K HN -0.720 7.446 8.250 0.030 0.101 0.442 62 V N -0.301 119.573 119.914 -0.067 0.000 2.307 62 V HA -0.476 3.639 4.120 -0.008 0.000 0.245 62 V C 1.517 177.653 176.094 0.071 0.000 1.045 62 V CA 3.911 66.194 62.300 -0.029 0.000 1.024 62 V CB -0.197 31.573 31.823 -0.088 0.000 0.651 62 V HN -0.139 7.970 8.190 -0.135 0.000 0.449 63 A N -1.194 121.693 122.820 0.111 0.000 1.933 63 A HA -0.363 4.163 4.320 0.344 0.000 0.218 63 A C 2.029 179.762 177.584 0.248 0.000 1.175 63 A CA 3.321 55.498 52.037 0.235 0.000 0.628 63 A CB -0.834 18.276 19.000 0.184 0.000 0.814 63 A HN -0.318 7.873 8.150 0.068 0.000 0.444 64 D N -1.302 119.188 120.400 0.151 0.000 2.149 64 D HA -0.194 4.548 4.640 0.171 0.000 0.201 64 D C 1.902 178.276 176.300 0.123 0.000 0.972 64 D CA 2.892 56.975 54.000 0.139 0.000 0.835 64 D CB -0.409 40.447 40.800 0.093 0.000 0.966 64 D HN -0.379 8.041 8.370 0.109 0.016 0.476 65 A N -0.622 122.254 122.820 0.094 0.000 1.969 65 A HA -0.281 4.077 4.320 0.063 0.000 0.218 65 A C 1.644 179.255 177.584 0.044 0.000 1.169 65 A CA 3.021 55.098 52.037 0.066 0.000 0.635 65 A CB -0.423 18.612 19.000 0.060 0.000 0.810 65 A HN -0.481 7.723 8.150 0.090 0.000 0.445 66 L N -2.966 118.284 121.223 0.046 0.000 2.109 66 L HA -0.353 3.935 4.340 -0.086 0.000 0.207 66 L C 1.886 178.700 176.870 -0.093 0.000 1.086 66 L CA 2.773 57.574 54.840 -0.065 0.000 0.760 66 L CB -0.208 41.772 42.059 -0.132 0.000 0.910 66 L HN -0.387 7.767 8.230 0.100 0.136 0.437 67 T N 1.092 115.716 114.554 0.118 0.000 2.788 67 T HA -0.444 4.018 4.350 0.187 0.000 0.268 67 T C 2.078 176.852 174.700 0.122 0.000 1.044 67 T CA 5.008 67.236 62.100 0.213 0.000 1.139 67 T CB -0.706 68.368 68.868 0.344 0.000 0.867 67 T HN -0.294 7.980 8.240 0.210 0.091 0.454 68 N N 1.539 120.307 118.700 0.114 0.000 2.166 68 N HA -0.336 4.508 4.740 0.174 0.000 0.186 68 N C 1.604 177.208 175.510 0.155 0.000 1.019 68 N CA 3.094 56.223 53.050 0.131 0.000 0.856 68 N CB -0.230 38.303 38.487 0.077 0.000 0.993 68 N HN -0.362 7.942 8.380 0.102 0.137 0.426 69 A N -0.834 122.045 122.820 0.098 0.000 1.898 69 A HA -0.207 4.190 4.320 0.128 0.000 0.216 69 A C 2.486 180.168 177.584 0.163 0.000 1.181 69 A CA 2.702 54.820 52.037 0.136 0.000 0.620 69 A CB -0.403 18.663 19.000 0.111 0.000 0.819 69 A HN -0.701 7.388 8.150 0.061 0.097 0.442 70 V N -0.557 119.387 119.914 0.050 0.000 2.469 70 V HA -0.478 3.506 4.120 -0.227 0.000 0.251 70 V C 1.845 177.916 176.094 -0.038 0.000 1.064 70 V CA 4.224 66.449 62.300 -0.126 0.000 1.066 70 V CB -0.231 31.417 31.823 -0.292 0.000 0.667 70 V HN -0.180 8.015 8.190 0.008 0.000 0.461 71 A N -2.561 120.279 122.820 0.034 0.000 2.067 71 A HA -0.106 4.179 4.320 -0.058 0.000 0.217 71 A C 0.042 177.530 177.584 -0.160 0.000 1.156 71 A CA 1.797 53.818 52.037 -0.027 0.000 0.683 71 A CB -0.153 18.867 19.000 0.034 0.000 0.808 71 A HN -0.631 7.543 8.150 0.082 0.025 0.455 72 H N -3.155 115.924 119.070 0.015 0.000 2.587 72 H HA 0.251 4.814 4.556 0.013 0.000 0.245 72 H C 0.006 175.350 175.328 0.027 0.000 1.238 72 H CA -1.057 55.002 56.048 0.018 0.000 0.963 72 H CB 0.463 30.237 29.762 0.020 0.000 1.904 72 H HN -0.481 7.762 8.280 0.212 0.165 0.584 73 V N 1.208 121.176 119.914 0.090 0.000 2.688 73 V HA -0.375 3.884 4.120 0.154 -0.046 0.256 73 V C 0.007 176.145 176.094 0.073 0.000 1.084 73 V CA 2.415 64.768 62.300 0.089 0.000 1.103 73 V CB 0.473 32.303 31.823 0.013 0.000 0.688 73 V HN -0.803 7.406 8.190 0.032 0.000 0.480 74 D N -2.082 118.350 120.400 0.054 0.000 2.339 74 D HA 0.017 4.678 4.640 0.036 0.000 0.217 74 D C -0.920 175.414 176.300 0.057 0.000 1.050 74 D CA 1.591 55.616 54.000 0.042 0.000 0.856 74 D CB 0.014 40.827 40.800 0.021 0.000 0.922 74 D HN -0.071 8.289 8.370 0.045 0.036 0.518 75 D N -1.202 119.252 120.400 0.091 0.000 3.220 75 D HA 0.208 4.880 4.640 0.053 0.000 0.309 75 D C -0.707 175.638 176.300 0.075 0.000 1.276 75 D CA -0.180 53.871 54.000 0.086 0.000 0.736 75 D CB 0.085 40.957 40.800 0.121 0.000 1.304 75 D HN -0.354 7.895 8.370 0.119 0.193 0.582 76 M N -0.026 119.605 119.600 0.053 0.000 2.200 76 M HA 0.072 4.572 4.480 0.034 0.000 0.265 76 M C -1.203 175.086 176.300 -0.018 0.000 1.066 76 M CA 5.667 60.980 55.300 0.022 0.000 1.127 76 M CB -1.852 30.758 32.600 0.017 0.000 1.379 76 M HN 0.234 8.555 8.290 0.051 0.000 0.420 77 P HA -0.269 4.129 4.420 -0.038 0.000 0.216 77 P C 0.514 177.798 177.300 -0.026 0.000 1.153 77 P CA 3.567 66.651 63.100 -0.026 0.000 0.858 77 P CB -0.244 31.445 31.700 -0.018 0.000 0.789 78 N N -4.752 113.933 118.700 -0.025 0.000 2.300 78 N HA -0.161 4.566 4.740 -0.023 0.000 0.179 78 N C 2.068 177.535 175.510 -0.071 0.000 1.016 78 N CA 2.262 55.292 53.050 -0.034 0.000 0.876 78 N CB -0.239 38.234 38.487 -0.023 0.000 0.979 78 N HN -0.191 8.169 8.380 -0.016 0.011 0.432 79 A N -0.697 122.055 122.820 -0.114 0.000 2.119 79 A HA -0.113 4.064 4.320 -0.238 0.000 0.217 79 A C 0.534 178.056 177.584 -0.103 0.000 1.153 79 A CA 2.122 54.041 52.037 -0.197 0.000 0.692 79 A CB -0.123 18.675 19.000 -0.337 0.000 0.799 79 A HN -0.722 7.377 8.150 -0.085 0.000 0.458 80 L N -5.342 115.845 121.223 -0.059 0.000 2.959 80 L HA 0.265 4.595 4.340 -0.017 0.000 0.259 80 L C 0.376 177.243 176.870 -0.006 0.000 1.185 80 L CA -1.016 53.807 54.840 -0.028 0.000 0.998 80 L CB 0.349 42.383 42.059 -0.040 0.000 1.337 80 L HN -0.481 7.672 8.230 -0.056 0.043 0.555 81 S N 2.079 117.773 115.700 -0.010 0.000 2.374 81 S HA -0.366 4.110 4.470 0.009 0.000 0.227 81 S C 1.477 176.097 174.600 0.033 0.000 1.037 81 S CA 3.801 62.006 58.200 0.009 0.000 1.024 81 S CB -0.407 62.794 63.200 0.002 0.000 0.861 81 S HN -0.645 7.472 8.310 -0.027 0.177 0.456 82 A N 1.163 124.002 122.820 0.031 0.000 1.902 82 A HA -0.201 4.148 4.320 0.048 0.000 0.217 82 A C 2.080 179.712 177.584 0.079 0.000 1.181 82 A CA 2.898 54.963 52.037 0.048 0.000 0.623 82 A CB -0.859 18.163 19.000 0.037 0.000 0.818 82 A HN 0.364 8.515 8.150 0.016 0.008 0.443 83 L N -2.880 118.400 121.223 0.095 0.000 2.141 83 L HA -0.375 4.084 4.340 0.198 0.000 0.209 83 L C 2.470 179.480 176.870 0.234 0.000 1.094 83 L CA 2.633 57.582 54.840 0.181 0.000 0.763 83 L CB -0.524 41.636 42.059 0.168 0.000 0.908 83 L HN -0.633 7.636 8.230 0.066 0.000 0.437 84 S N 0.710 116.482 115.700 0.121 0.000 2.368 84 S HA -0.242 4.288 4.470 0.101 0.000 0.225 84 S C 2.167 176.828 174.600 0.102 0.000 1.030 84 S CA 3.471 61.730 58.200 0.097 0.000 0.999 84 S CB -0.597 62.626 63.200 0.038 0.000 0.844 84 S HN 0.072 8.305 8.310 0.080 0.125 0.459 85 D N 1.825 122.285 120.400 0.101 0.000 2.117 85 D HA -0.206 4.519 4.640 0.142 0.000 0.198 85 D C 2.006 178.362 176.300 0.093 0.000 0.982 85 D CA 3.122 57.200 54.000 0.130 0.000 0.828 85 D CB -0.444 40.444 40.800 0.147 0.000 0.967 85 D HN -0.527 7.901 8.370 0.097 0.000 0.464 86 L N 0.242 121.516 121.223 0.084 0.000 2.017 86 L HA -0.376 3.972 4.340 0.014 0.000 0.208 86 L C 1.464 178.312 176.870 -0.037 0.000 1.073 86 L CA 3.586 58.436 54.840 0.016 0.000 0.745 86 L CB -0.019 42.035 42.059 -0.009 0.000 0.894 86 L HN -0.363 7.931 8.230 0.107 0.000 0.432 87 H N -2.068 117.019 119.070 0.028 0.000 2.462 87 H HA -0.191 4.393 4.556 0.046 0.000 0.292 87 H C 2.161 177.392 175.328 -0.161 0.000 1.049 87 H CA 4.313 60.397 56.048 0.058 0.000 1.334 87 H CB -0.275 29.642 29.762 0.258 0.000 1.404 87 H HN -0.192 8.259 8.280 0.285 0.000 0.544 88 A N -1.434 121.247 122.820 -0.233 0.000 1.975 88 A HA -0.061 3.276 4.320 -1.639 0.000 0.215 88 A C 0.823 177.909 177.584 -0.830 0.000 1.170 88 A CA 2.352 53.874 52.037 -0.860 0.000 0.656 88 A CB -0.096 18.468 19.000 -0.726 0.000 0.821 88 A HN -0.526 7.557 8.150 -0.070 0.025 0.449 89 H N -4.248 114.721 119.070 -0.168 0.000 2.827 89 H HA 0.134 4.605 4.556 -0.143 0.000 0.269 89 H C 0.415 175.686 175.328 -0.096 0.000 1.031 89 H CA 1.411 57.385 56.048 -0.122 0.000 1.202 89 H CB 1.489 31.205 29.762 -0.076 0.000 1.511 89 H HN -0.229 7.894 8.280 -0.262 0.000 0.517 90 K N -0.732 119.652 120.400 -0.027 0.000 2.448 90 K HA 0.070 4.378 4.320 -0.019 0.000 0.220 90 K C 0.255 176.816 176.600 -0.065 0.000 1.259 90 K CA 1.046 57.311 56.287 -0.036 0.000 0.810 90 K CB 1.565 34.044 32.500 -0.036 0.000 1.540 90 K HN -0.369 7.835 8.250 -0.076 0.000 0.434 91 L N -2.436 118.732 121.223 -0.092 0.000 2.017 91 L HA -0.238 4.054 4.340 -0.080 0.000 0.208 91 L C 0.434 177.303 176.870 -0.002 0.000 1.073 91 L CA 1.964 56.758 54.840 -0.078 0.000 0.745 91 L CB 0.674 42.640 42.059 -0.156 0.000 0.894 91 L HN -0.241 7.923 8.230 -0.110 0.000 0.432 92 R N -6.408 114.072 120.500 -0.034 0.000 3.531 92 R HA -0.381 3.881 4.340 -0.240 -0.066 0.280 92 R C -0.966 175.450 176.300 0.193 0.000 1.130 92 R CA 0.293 56.379 56.100 -0.023 0.000 0.757 92 R CB -3.039 27.252 30.300 -0.015 0.000 1.218 92 R HN -0.311 7.804 8.270 -0.087 0.102 0.454 93 V N -1.993 118.043 119.914 0.204 0.000 2.529 93 V HA -0.283 3.706 4.120 -0.218 0.000 0.292 93 V C -0.379 175.858 176.094 0.238 0.000 1.028 93 V CA 0.702 62.983 62.300 -0.033 0.000 1.074 93 V CB 0.271 31.895 31.823 -0.333 0.000 0.958 93 V HN -0.379 7.945 8.190 0.224 0.000 0.481 94 D N 8.612 129.130 120.400 0.197 0.000 2.458 94 D HA 0.019 4.825 4.640 0.278 0.000 0.243 94 D C 0.247 176.630 176.300 0.137 0.000 1.146 94 D CA -1.310 52.818 54.000 0.212 0.000 0.877 94 D CB 1.649 42.566 40.800 0.196 0.000 1.176 94 D HN -0.452 8.067 8.370 0.250 0.000 0.461 95 P HA -0.235 4.278 4.420 0.156 0.000 0.218 95 P C 0.943 178.316 177.300 0.122 0.000 1.150 95 P CA 2.325 65.458 63.100 0.055 0.000 0.841 95 P CB 0.113 31.720 31.700 -0.156 0.000 0.784 96 V N -4.893 115.047 119.914 0.044 0.000 2.594 96 V HA -0.450 3.662 4.120 -0.012 0.000 0.253 96 V C 1.238 177.310 176.094 -0.037 0.000 1.069 96 V CA 3.436 65.736 62.300 -0.000 0.000 1.082 96 V CB -0.827 30.989 31.823 -0.011 0.000 0.680 96 V HN -0.460 7.986 8.190 0.042 -0.231 0.469 97 N N -0.509 118.151 118.700 -0.067 0.000 2.512 97 N HA -0.221 4.413 4.740 -0.176 0.000 0.183 97 N C 1.398 176.752 175.510 -0.260 0.000 1.073 97 N CA 2.799 55.732 53.050 -0.194 0.000 0.911 97 N CB 0.194 38.510 38.487 -0.285 0.000 0.964 97 N HN -0.446 7.879 8.380 -0.034 0.035 0.447 98 F N -0.417 119.443 119.950 -0.149 0.000 2.259 98 F HA -0.257 4.192 4.527 -0.130 0.000 0.298 98 F C 1.635 177.359 175.800 -0.126 0.000 1.088 98 F CA 3.927 61.840 58.000 -0.145 0.000 1.358 98 F CB -0.262 38.630 39.000 -0.181 0.000 1.040 98 F HN -0.466 7.887 8.300 0.163 0.045 0.505 99 K N -0.530 119.892 120.400 0.036 0.000 2.148 99 K HA -0.306 4.022 4.320 0.014 0.000 0.204 99 K C 1.935 178.493 176.600 -0.070 0.000 1.050 99 K CA 3.390 59.666 56.287 -0.019 0.000 0.942 99 K CB -0.271 32.197 32.500 -0.053 0.000 0.724 99 K HN -0.641 7.634 8.250 0.042 0.000 0.446 100 L N -1.975 119.137 121.223 -0.185 0.000 2.093 100 L HA -0.277 3.790 4.340 -0.454 0.000 0.208 100 L C 1.814 178.642 176.870 -0.070 0.000 1.085 100 L CA 2.851 57.490 54.840 -0.334 0.000 0.755 100 L CB -0.318 41.398 42.059 -0.571 0.000 0.904 100 L HN -0.750 7.256 8.230 -0.180 0.116 0.435 101 L N -1.170 120.013 121.223 -0.066 0.000 2.072 101 L HA -0.263 4.063 4.340 -0.022 0.000 0.205 101 L C 1.569 178.457 176.870 0.031 0.000 1.079 101 L CA 2.726 57.549 54.840 -0.028 0.000 0.752 101 L CB -0.285 41.727 42.059 -0.078 0.000 0.906 101 L HN -0.573 7.591 8.230 -0.109 0.000 0.436 102 S N -0.543 115.186 115.700 0.047 0.000 2.359 102 S HA -0.397 4.109 4.470 0.060 0.000 0.224 102 S C 2.053 176.725 174.600 0.121 0.000 1.035 102 S CA 4.002 62.246 58.200 0.073 0.000 1.018 102 S CB -0.728 62.509 63.200 0.062 0.000 0.876 102 S HN -0.103 8.225 8.310 0.030 0.000 0.448 103 H N 3.061 122.162 119.070 0.051 0.000 2.290 103 H HA -0.333 4.285 4.556 0.105 0.000 0.298 103 H C 1.697 177.079 175.328 0.089 0.000 1.087 103 H CA 4.142 60.243 56.048 0.089 0.000 1.291 103 H CB -0.007 29.817 29.762 0.104 0.000 1.369 103 H HN -0.420 7.982 8.280 0.203 0.000 0.492 104 C N -0.996 118.317 119.300 0.021 0.000 2.419 104 C HA -0.246 4.111 4.460 -0.171 0.000 0.281 104 C C 2.293 177.238 174.990 -0.075 0.000 1.336 104 C CA 4.276 63.259 59.018 -0.059 0.000 1.770 104 C CB -2.019 25.750 27.740 0.048 0.000 1.929 104 C HN -0.418 7.925 8.230 0.188 0.000 0.509 105 L N 1.002 122.219 121.223 -0.011 0.000 2.179 105 L HA -0.170 4.184 4.340 0.024 0.000 0.208 105 L C 1.359 178.238 176.870 0.015 0.000 1.096 105 L CA 2.569 57.428 54.840 0.033 0.000 0.779 105 L CB -0.243 41.876 42.059 0.100 0.000 0.922 105 L HN -0.228 7.843 8.230 0.021 0.171 0.443 106 L N -1.431 119.787 121.223 -0.008 0.000 2.109 106 L HA -0.331 4.065 4.340 0.094 0.000 0.207 106 L C 2.202 178.916 176.870 -0.259 0.000 1.086 106 L CA 3.382 58.212 54.840 -0.017 0.000 0.760 106 L CB -0.415 41.690 42.059 0.077 0.000 0.910 106 L HN -0.199 7.938 8.230 0.001 0.094 0.437 107 V N -0.563 119.170 119.914 -0.300 0.000 2.407 107 V HA -0.472 3.416 4.120 -0.387 0.000 0.248 107 V C 2.191 178.098 176.094 -0.312 0.000 1.055 107 V CA 4.675 66.769 62.300 -0.343 0.000 1.049 107 V CB -0.831 30.794 31.823 -0.329 0.000 0.662 107 V HN 0.076 8.093 8.190 -0.289 0.000 0.455 108 T N 1.968 116.382 114.554 -0.234 0.000 2.777 108 T HA -0.289 4.082 4.350 -0.148 -0.110 0.266 108 T C 2.071 176.590 174.700 -0.302 0.000 1.040 108 T CA 4.777 66.753 62.100 -0.207 0.000 1.141 108 T CB 0.117 68.883 68.868 -0.169 0.000 0.868 108 T HN -0.631 7.479 8.240 -0.196 0.012 0.444 109 L N 0.301 121.335 121.223 -0.315 0.000 2.046 109 L HA -0.415 3.716 4.340 -0.350 0.000 0.208 109 L C 1.686 178.274 176.870 -0.469 0.000 1.077 109 L CA 3.500 58.155 54.840 -0.308 0.000 0.747 109 L CB -0.674 41.349 42.059 -0.059 0.000 0.896 109 L HN -0.594 7.491 8.230 -0.243 0.000 0.432 110 A N -1.916 120.383 122.820 -0.868 0.000 1.969 110 A HA -0.251 3.324 4.320 -1.241 0.000 0.218 110 A C 1.263 178.547 177.584 -0.499 0.000 1.169 110 A CA 2.542 53.929 52.037 -1.083 0.000 0.635 110 A CB -0.631 17.549 19.000 -1.367 0.000 0.810 110 A HN -0.153 7.497 8.150 -0.805 0.017 0.445 111 A N -5.017 117.564 122.820 -0.399 0.000 2.123 111 A HA -0.117 4.025 4.320 -0.297 0.000 0.214 111 A C 0.690 178.017 177.584 -0.427 0.000 1.152 111 A CA 1.983 53.814 52.037 -0.343 0.000 0.728 111 A CB -0.131 18.684 19.000 -0.309 0.000 0.814 111 A HN -0.301 7.482 8.150 -0.409 0.122 0.464 112 H N -4.686 114.176 119.070 -0.346 0.000 2.681 112 H HA 0.146 4.570 4.556 -0.221 0.000 0.268 112 H C 0.086 175.307 175.328 -0.178 0.000 0.967 112 H CA 1.310 57.177 56.048 -0.301 0.000 1.233 112 H CB 2.972 32.385 29.762 -0.582 0.000 1.445 112 H HN -0.694 7.279 8.280 -0.249 0.157 0.494 113 L N 0.776 121.961 121.223 -0.063 0.000 2.445 113 L HA 0.578 4.929 4.340 0.020 0.000 0.252 113 L C -2.033 174.846 176.870 0.016 0.000 1.105 113 L CA -2.648 52.195 54.840 0.006 0.000 0.943 113 L CB 0.228 42.323 42.059 0.061 0.000 1.277 113 L HN 0.013 8.157 8.230 -0.143 0.000 0.465 114 P HA -0.088 4.338 4.420 0.011 0.000 0.214 114 P C 0.130 177.477 177.300 0.077 0.000 1.162 114 P CA 1.917 65.028 63.100 0.019 0.000 0.874 114 P CB 0.351 32.041 31.700 -0.017 0.000 0.784 115 A N -2.056 120.797 122.820 0.055 0.000 2.015 115 A HA -0.214 4.139 4.320 0.055 0.000 0.219 115 A C 1.239 178.868 177.584 0.075 0.000 1.163 115 A CA 2.063 54.134 52.037 0.057 0.000 0.646 115 A CB -0.528 18.494 19.000 0.037 0.000 0.806 115 A HN 0.143 8.314 8.150 0.035 0.000 0.448 116 E N -2.767 117.491 120.200 0.098 0.000 2.230 116 E HA -0.091 4.303 4.350 0.074 0.000 0.192 116 E C 0.336 177.023 176.600 0.146 0.000 0.987 116 E CA 0.997 57.461 56.400 0.106 0.000 0.841 116 E CB 0.130 29.894 29.700 0.108 0.000 0.783 116 E HN -0.307 8.082 8.360 0.095 0.028 0.481 117 F N 1.503 121.461 119.950 0.013 0.000 2.662 117 F HA -0.052 4.490 4.527 0.025 0.000 0.365 117 F C -0.787 175.036 175.800 0.039 0.000 1.222 117 F CA -0.756 57.251 58.000 0.013 0.000 1.315 117 F CB -0.753 38.229 39.000 -0.030 0.000 1.711 117 F HN -0.804 7.663 8.300 0.279 0.000 0.651 118 T N 1.806 116.330 114.554 -0.050 0.000 2.849 118 T HA 0.285 4.649 4.350 0.023 0.000 0.284 118 T C -0.557 174.075 174.700 -0.114 0.000 1.004 118 T CA -2.958 59.119 62.100 -0.037 0.000 1.021 118 T CB 0.401 69.257 68.868 -0.019 0.000 1.013 118 T HN -0.213 7.947 8.240 -0.054 0.047 0.527 119 P HA -0.072 4.333 4.420 -0.024 0.000 0.228 119 P C 0.111 177.358 177.300 -0.088 0.000 1.151 119 P CA 1.945 65.015 63.100 -0.051 0.000 0.770 119 P CB -0.124 31.561 31.700 -0.024 0.000 0.786 120 A N -1.768 121.008 122.820 -0.073 0.000 1.887 120 A HA -0.026 4.256 4.320 -0.063 0.000 0.212 120 A C 1.700 179.243 177.584 -0.069 0.000 1.198 120 A CA 2.423 54.422 52.037 -0.062 0.000 0.628 120 A CB -0.183 18.793 19.000 -0.041 0.000 0.847 120 A HN -0.733 7.327 8.150 -0.062 0.054 0.449 121 V N -0.374 119.485 119.914 -0.092 0.000 2.407 121 V HA -0.664 3.426 4.120 -0.049 0.000 0.248 121 V C 1.094 177.103 176.094 -0.141 0.000 1.055 121 V CA 4.985 67.227 62.300 -0.096 0.000 1.049 121 V CB -0.061 31.707 31.823 -0.092 0.000 0.662 121 V HN -0.563 7.570 8.190 -0.094 0.000 0.455 122 H N -0.062 118.732 119.070 -0.459 0.000 2.352 122 H HA -0.430 3.680 4.556 -0.742 0.000 0.299 122 H C 1.111 176.329 175.328 -0.183 0.000 1.097 122 H CA 3.481 59.195 56.048 -0.558 0.000 1.311 122 H CB 0.326 29.701 29.762 -0.646 0.000 1.377 122 H HN 0.156 8.259 8.280 -0.269 0.016 0.504 123 A N -2.809 119.995 122.820 -0.027 0.000 1.902 123 A HA -0.326 3.959 4.320 -0.058 0.000 0.217 123 A C 2.277 179.877 177.584 0.026 0.000 1.181 123 A CA 3.071 55.086 52.037 -0.036 0.000 0.623 123 A CB -0.793 18.166 19.000 -0.068 0.000 0.818 123 A HN -0.398 7.603 8.150 -0.068 0.108 0.443 124 S N 0.456 116.170 115.700 0.023 0.000 2.368 124 S HA -0.249 4.248 4.470 0.044 0.000 0.224 124 S C 2.351 177.018 174.600 0.112 0.000 1.029 124 S CA 3.868 62.096 58.200 0.046 0.000 0.988 124 S CB -0.427 62.781 63.200 0.013 0.000 0.838 124 S HN -0.573 7.659 8.310 -0.005 0.076 0.462 125 L N 1.086 122.387 121.223 0.130 0.000 2.046 125 L HA -0.446 4.056 4.340 0.271 0.000 0.208 125 L C 1.474 178.490 176.870 0.243 0.000 1.077 125 L CA 3.308 58.284 54.840 0.227 0.000 0.747 125 L CB -0.300 41.901 42.059 0.237 0.000 0.896 125 L HN 0.020 8.303 8.230 0.089 0.000 0.432 126 D N -1.485 119.037 120.400 0.202 0.000 2.144 126 D HA -0.283 4.460 4.640 0.172 0.000 0.199 126 D C 2.410 178.773 176.300 0.105 0.000 0.984 126 D CA 3.375 57.475 54.000 0.167 0.000 0.834 126 D CB -0.118 40.787 40.800 0.174 0.000 0.955 126 D HN -0.422 8.066 8.370 0.197 0.000 0.465 127 K N -1.140 119.321 120.400 0.102 0.000 2.155 127 K HA -0.229 4.112 4.320 0.035 0.000 0.203 127 K C 2.344 178.997 176.600 0.088 0.000 1.052 127 K CA 2.827 59.156 56.287 0.070 0.000 0.948 127 K CB 0.004 32.541 32.500 0.062 0.000 0.728 127 K HN -0.761 7.556 8.250 0.112 0.000 0.448 128 F N 1.880 121.821 119.950 -0.014 0.000 2.113 128 F HA -0.351 4.148 4.527 -0.047 0.000 0.297 128 F C 1.174 176.943 175.800 -0.052 0.000 1.103 128 F CA 2.918 60.894 58.000 -0.040 0.000 1.248 128 F CB -0.006 38.965 39.000 -0.047 0.000 0.999 128 F HN -0.266 8.072 8.300 0.268 0.123 0.475 129 L N -2.519 118.579 121.223 -0.208 0.000 2.141 129 L HA -0.500 3.515 4.340 -0.541 0.000 0.209 129 L C 2.008 178.742 176.870 -0.227 0.000 1.094 129 L CA 2.602 57.267 54.840 -0.292 0.000 0.763 129 L CB -0.792 41.229 42.059 -0.063 0.000 0.908 129 L HN 0.068 8.321 8.230 0.039 0.000 0.437 130 A N -2.010 120.731 122.820 -0.132 0.000 1.969 130 A HA -0.281 3.969 4.320 -0.116 0.000 0.218 130 A C 1.832 179.316 177.584 -0.166 0.000 1.169 130 A CA 2.916 54.882 52.037 -0.118 0.000 0.635 130 A CB -0.820 18.143 19.000 -0.061 0.000 0.810 130 A HN -0.321 7.689 8.150 -0.074 0.095 0.445 131 S N -0.177 115.415 115.700 -0.181 0.000 2.414 131 S HA -0.135 4.250 4.470 -0.142 0.000 0.227 131 S C 2.195 176.642 174.600 -0.256 0.000 1.022 131 S CA 3.381 61.476 58.200 -0.175 0.000 0.958 131 S CB -0.485 62.654 63.200 -0.101 0.000 0.797 131 S HN -0.463 7.619 8.310 -0.175 0.123 0.493 132 V N 2.788 122.469 119.914 -0.389 0.000 2.358 132 V HA -0.514 3.403 4.120 -0.339 0.000 0.246 132 V C 1.434 177.327 176.094 -0.335 0.000 1.047 132 V CA 4.935 66.995 62.300 -0.400 0.000 1.035 132 V CB 0.048 31.538 31.823 -0.554 0.000 0.658 132 V HN -0.160 7.624 8.190 -0.447 0.137 0.452 133 S N -0.493 115.007 115.700 -0.334 0.000 2.423 133 S HA -0.188 3.923 4.470 -0.598 0.000 0.231 133 S C 2.320 176.615 174.600 -0.508 0.000 1.014 133 S CA 3.603 61.529 58.200 -0.457 0.000 0.965 133 S CB -0.637 62.378 63.200 -0.309 0.000 0.785 133 S HN -0.114 8.015 8.310 -0.302 0.000 0.495 134 T N 4.125 118.477 114.554 -0.337 0.000 2.857 134 T HA -0.228 3.934 4.350 -0.312 0.000 0.266 134 T C 1.157 175.699 174.700 -0.264 0.000 1.048 134 T CA 4.168 66.099 62.100 -0.281 0.000 1.139 134 T CB -0.185 68.570 68.868 -0.188 0.000 0.874 134 T HN -0.569 7.374 8.240 -0.284 0.127 0.455 135 V N 0.247 120.019 119.914 -0.237 0.000 2.453 135 V HA -0.338 3.698 4.120 -0.140 0.000 0.247 135 V C 2.464 178.437 176.094 -0.202 0.000 1.048 135 V CA 3.695 65.887 62.300 -0.180 0.000 1.049 135 V CB 0.009 31.747 31.823 -0.142 0.000 0.672 135 V HN -0.691 7.352 8.190 -0.245 0.000 0.457 136 L N -4.223 116.813 121.223 -0.312 0.000 2.362 136 L HA -0.093 4.144 4.340 -0.171 0.000 0.219 136 L C 1.302 177.969 176.870 -0.337 0.000 1.134 136 L CA 2.033 56.675 54.840 -0.330 0.000 0.807 136 L CB -0.128 41.632 42.059 -0.497 0.000 0.927 136 L HN -0.474 7.535 8.230 -0.368 0.000 0.447 137 T N -7.344 106.918 114.554 -0.487 0.000 3.085 137 T HA 0.122 4.175 4.350 -0.496 0.000 0.264 137 T C 0.630 175.184 174.700 -0.243 0.000 1.019 137 T CA -0.360 61.392 62.100 -0.580 0.000 0.910 137 T CB -0.118 68.167 68.868 -0.971 0.000 1.059 137 T HN -0.532 7.367 8.240 -0.497 0.043 0.542 138 S N 3.037 118.650 115.700 -0.145 0.000 2.442 138 S HA -0.191 4.221 4.470 -0.096 0.000 0.236 138 S C 0.836 175.444 174.600 0.013 0.000 1.007 138 S CA 2.812 60.969 58.200 -0.072 0.000 0.965 138 S CB -0.485 62.673 63.200 -0.071 0.000 0.773 138 S HN -0.486 7.550 8.310 -0.173 0.171 0.504 139 K N -2.005 118.439 120.400 0.074 0.000 2.514 139 K HA 0.148 4.511 4.320 0.072 0.000 0.207 139 K C -0.343 176.298 176.600 0.069 0.000 1.035 139 K CA -0.888 55.445 56.287 0.077 0.000 1.113 139 K CB -0.796 31.744 32.500 0.067 0.000 0.846 139 K HN -0.138 8.131 8.250 0.095 0.038 0.491 140 Y N -0.724 119.511 120.300 -0.108 0.000 2.274 140 Y HA -0.393 4.050 4.550 -0.179 0.000 0.290 140 Y C -0.233 175.641 175.900 -0.043 0.000 1.145 140 Y CA 2.051 60.088 58.100 -0.106 0.000 1.203 140 Y CB 0.780 39.196 38.460 -0.073 0.000 0.984 140 Y HN -0.676 7.724 8.280 0.311 0.067 0.533 141 R N 0.000 120.575 120.500 0.125 0.000 2.786 141 R HA 0.000 4.391 4.340 0.085 0.000 0.208 141 R CA 0.000 56.153 56.100 0.088 0.000 0.921 141 R CB 0.000 30.348 30.300 0.079 0.000 0.687 141 R HN 0.000 8.328 8.270 0.132 0.021 0.535