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 2jq6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSESLMP SQVVKGGAFD GTMNGPFGHG YGEGAGEGID DVEWVVGKDK DATA SEQUENCE PTYDEIFYTL SPVNGKITGA NAKKEMVKSK LPNTVLGKIW KLADVDKDGL DATA SEQUENCE LDDEEFALAN HLIKVKLEGH ELPADLPPHL VPPSKRRHE 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 P HA 0.224 4.769 4.420 0.004 -0.123 0.257 2 P C -1.448 175.855 177.300 0.004 0.000 1.281 2 P CA -0.151 62.951 63.100 0.004 0.000 0.826 2 P CB 0.721 32.424 31.700 0.005 0.000 1.237 3 L N 0.393 121.618 121.223 0.003 0.000 2.287 3 L HA 0.088 4.430 4.340 0.003 0.000 0.287 3 L C 0.233 177.104 176.870 0.002 0.000 1.022 3 L CA 0.019 54.860 54.840 0.003 0.000 0.814 3 L CB 0.079 42.139 42.059 0.002 0.000 1.217 3 L HN -0.627 7.519 8.230 0.003 0.085 0.420 4 G N 4.052 112.853 108.800 0.002 0.000 2.176 4 G HA2 -0.339 3.622 3.960 0.002 0.000 0.253 4 G HA3 -0.339 3.622 3.960 0.002 0.000 0.253 4 G C -0.612 174.290 174.900 0.002 0.000 0.979 4 G CA -0.059 45.042 45.100 0.002 0.000 0.641 4 G HN 0.204 8.496 8.290 0.003 0.000 0.530 5 S N -0.671 115.030 115.700 0.002 0.000 2.563 5 S HA 0.058 4.530 4.470 0.002 0.000 0.279 5 S C -2.099 172.503 174.600 0.003 0.000 1.155 5 S CA -0.645 57.556 58.200 0.003 0.000 0.928 5 S CB 0.965 64.166 63.200 0.002 0.000 1.107 5 S HN -0.276 7.951 8.310 0.003 0.085 0.462 6 E N 6.116 126.318 120.200 0.003 0.000 2.217 6 E HA 0.020 4.373 4.350 0.004 0.000 0.279 6 E C -0.248 176.354 176.600 0.004 0.000 1.068 6 E CA -0.253 56.149 56.400 0.004 0.000 0.882 6 E CB -0.016 29.686 29.700 0.004 0.000 1.039 6 E HN 0.222 8.584 8.360 0.003 0.000 0.418 7 S N 3.970 119.672 115.700 0.005 0.000 2.494 7 S HA 0.045 4.518 4.470 0.004 0.000 0.312 7 S C 0.163 174.767 174.600 0.006 0.000 1.121 7 S CA -0.216 57.987 58.200 0.005 0.000 1.068 7 S CB -0.286 62.917 63.200 0.005 0.000 1.141 7 S HN 0.169 8.482 8.310 0.005 0.000 0.527 8 L N 2.896 124.122 121.223 0.005 0.000 2.350 8 L HA 0.351 4.695 4.340 0.006 0.000 0.275 8 L C -0.206 176.667 176.870 0.006 0.000 1.099 8 L CA -0.557 54.287 54.840 0.006 0.000 0.808 8 L CB 0.835 42.897 42.059 0.005 0.000 1.149 8 L HN -0.545 7.687 8.230 0.004 0.000 0.442 9 M N 1.521 121.125 119.600 0.007 0.000 2.238 9 M HA 0.228 4.712 4.480 0.007 0.000 0.347 9 M C -0.937 175.367 176.300 0.006 0.000 1.173 9 M CA -2.689 52.615 55.300 0.007 0.000 1.147 9 M CB -1.162 31.443 32.600 0.009 0.000 1.547 9 M HN 0.148 8.442 8.290 0.007 0.000 0.455 10 P HA -0.167 4.255 4.420 0.003 0.000 0.216 10 P C -0.116 177.186 177.300 0.004 0.000 1.157 10 P CA 1.133 64.236 63.100 0.004 0.000 0.880 10 P CB 0.537 32.239 31.700 0.004 0.000 0.791 11 S N -0.926 114.777 115.700 0.005 0.000 2.448 11 S HA 0.026 4.498 4.470 0.004 0.000 0.320 11 S C -0.881 173.722 174.600 0.006 0.000 1.071 11 S CA -0.980 57.223 58.200 0.005 0.000 1.113 11 S CB -0.172 63.031 63.200 0.005 0.000 0.972 11 S HN -0.422 7.892 8.310 0.006 0.000 0.465 12 Q N 8.841 128.644 119.800 0.005 0.000 2.402 12 Q HA 0.084 4.427 4.340 0.006 0.000 0.238 12 Q C -0.571 175.432 176.000 0.005 0.000 1.126 12 Q CA -0.484 55.322 55.803 0.005 0.000 0.904 12 Q CB -0.411 28.330 28.738 0.005 0.000 1.357 12 Q HN 0.316 8.589 8.270 0.004 0.000 0.491 13 V N 2.608 122.526 119.914 0.006 0.000 2.581 13 V HA 0.368 4.490 4.120 0.003 0.000 0.303 13 V C -0.832 175.265 176.094 0.005 0.000 1.041 13 V CA -1.080 61.222 62.300 0.004 0.000 0.907 13 V CB 1.561 33.386 31.823 0.004 0.000 0.994 13 V HN -0.273 7.921 8.190 0.007 0.000 0.442 14 V N 5.909 125.825 119.914 0.003 0.000 2.347 14 V HA 0.182 4.307 4.120 0.007 0.000 0.280 14 V C -0.578 175.516 176.094 0.001 0.000 1.021 14 V CA -0.219 62.084 62.300 0.004 0.000 0.847 14 V CB 0.393 32.219 31.823 0.005 0.000 0.990 14 V HN 0.277 8.468 8.190 0.002 0.000 0.444 15 K N 9.439 129.840 120.400 0.002 0.000 2.290 15 K HA 0.216 4.528 4.320 -0.014 0.000 0.250 15 K C -0.063 176.536 176.600 -0.003 0.000 1.092 15 K CA -0.943 55.339 56.287 -0.008 0.000 1.006 15 K CB -0.377 32.115 32.500 -0.013 0.000 1.549 15 K HN 0.387 8.641 8.250 0.007 0.000 0.436 16 G N 1.287 110.085 108.800 -0.004 0.000 2.367 16 G HA2 -0.059 3.910 3.960 0.016 0.000 0.280 16 G HA3 -0.059 3.903 3.960 0.004 0.000 0.280 16 G C 0.202 175.103 174.900 0.002 0.000 1.175 16 G CA 0.291 45.394 45.100 0.005 0.000 1.001 16 G HN 0.402 8.688 8.290 -0.007 0.000 0.437 17 G N 4.727 113.543 108.800 0.026 0.000 2.179 17 G HA2 -0.424 3.593 3.960 0.096 0.000 0.260 17 G HA3 -0.424 3.551 3.960 0.025 0.000 0.260 17 G C -0.775 174.112 174.900 -0.021 0.000 0.977 17 G CA -0.324 44.801 45.100 0.042 0.000 0.641 17 G HN 0.429 8.744 8.290 0.041 0.000 0.533 18 A N 1.906 124.685 122.820 -0.068 0.000 2.412 18 A HA 0.350 4.404 4.320 -0.443 0.000 0.334 18 A C -1.075 176.427 177.584 -0.136 0.000 1.419 18 A CA -1.243 50.662 52.037 -0.220 0.000 0.930 18 A CB 0.235 19.142 19.000 -0.155 0.000 1.149 18 A HN -0.681 7.282 8.150 -0.023 0.174 0.515 19 F N 3.524 123.477 119.950 0.005 0.000 2.468 19 F HA 0.033 4.564 4.527 0.006 0.000 0.356 19 F C -0.736 175.069 175.800 0.007 0.000 1.167 19 F CA -1.434 56.569 58.000 0.006 0.000 1.135 19 F CB -0.309 38.694 39.000 0.005 0.000 1.197 19 F HN -0.056 7.656 8.300 -0.980 0.000 0.569 20 D N 4.408 124.859 120.400 0.085 0.000 2.277 20 D HA 0.017 4.648 4.640 -0.014 0.000 0.249 20 D C 0.040 176.385 176.300 0.075 0.000 1.134 20 D CA -0.054 53.967 54.000 0.035 0.000 0.863 20 D CB 1.158 41.967 40.800 0.015 0.000 1.143 20 D HN 0.200 8.631 8.370 0.101 0.000 0.458 21 G N 3.794 112.634 108.800 0.067 0.000 4.766 21 G HA2 0.244 4.244 3.960 0.067 0.000 0.331 21 G HA3 0.244 4.255 3.960 0.085 0.000 0.331 21 G C -0.650 174.277 174.900 0.046 0.000 1.473 21 G CA -0.327 44.814 45.100 0.068 0.000 1.076 21 G HN 0.170 8.488 8.290 0.047 0.000 0.544 22 T N 5.358 119.934 114.554 0.038 0.000 2.761 22 T HA -0.171 4.198 4.350 0.030 0.000 0.287 22 T C 0.007 174.728 174.700 0.036 0.000 0.931 22 T CA 0.718 62.838 62.100 0.034 0.000 1.164 22 T CB 0.481 69.368 68.868 0.033 0.000 0.876 22 T HN -0.346 8.065 8.240 0.038 -0.148 0.534 23 M N 7.287 126.908 119.600 0.035 0.000 2.341 23 M HA -0.124 4.376 4.480 0.034 0.000 0.336 23 M C -0.618 175.706 176.300 0.040 0.000 1.489 23 M CA 0.121 55.443 55.300 0.035 0.000 1.278 23 M CB -0.303 32.316 32.600 0.032 0.000 1.657 23 M HN 0.307 8.617 8.290 0.033 0.000 0.455 24 N N 3.774 122.499 118.700 0.040 0.000 2.483 24 N HA 0.016 4.792 4.740 0.059 0.000 0.269 24 N C 0.679 176.218 175.510 0.048 0.000 1.209 24 N CA 0.836 53.915 53.050 0.048 0.000 0.969 24 N CB 0.839 39.350 38.487 0.040 0.000 1.173 24 N HN -0.086 8.316 8.380 0.035 0.000 0.475 25 G N -0.302 108.534 108.800 0.061 0.000 2.481 25 G HA2 -0.209 3.778 3.960 0.046 0.000 0.200 25 G HA3 -0.209 3.777 3.960 0.044 0.000 0.200 25 G C -2.211 172.740 174.900 0.085 0.000 1.012 25 G CA -0.384 44.751 45.100 0.057 0.000 0.676 25 G HN 0.296 8.631 8.290 0.076 0.000 0.488 26 P HA 0.246 4.731 4.420 0.107 0.000 0.292 26 P C -1.766 175.648 177.300 0.191 0.000 1.287 26 P CA -0.513 62.654 63.100 0.111 0.000 0.800 26 P CB 0.092 31.831 31.700 0.065 0.000 0.945 27 F N 2.613 122.576 119.950 0.021 0.000 2.529 27 F HA 0.253 4.801 4.527 0.035 0.000 0.320 27 F C -1.015 174.806 175.800 0.035 0.000 1.118 27 F CA 0.246 58.264 58.000 0.029 0.000 0.915 27 F CB 1.855 40.869 39.000 0.022 0.000 1.161 27 F HN 0.219 8.655 8.300 0.226 0.000 0.445 28 G N 4.547 112.982 108.800 -0.609 0.000 2.411 28 G HA2 -0.082 3.617 3.960 -0.436 0.000 0.295 28 G HA3 -0.082 3.755 3.960 -0.205 0.000 0.295 28 G C -2.613 172.102 174.900 -0.309 0.000 1.542 28 G CA -0.072 44.781 45.100 -0.413 0.000 0.814 28 G HN 0.100 7.933 8.290 -0.762 0.000 0.557 29 H N -0.060 118.829 119.070 -0.302 0.000 3.163 29 H HA 0.095 4.560 4.556 -0.152 0.000 0.322 29 H C -1.502 173.747 175.328 -0.132 0.000 1.047 29 H CA 0.400 56.334 56.048 -0.191 0.000 1.418 29 H CB 1.399 31.046 29.762 -0.191 0.000 2.016 29 H HN 0.224 8.417 8.280 -0.145 0.000 0.454 30 G N 7.405 116.009 108.800 -0.328 0.000 2.668 30 G HA2 0.205 4.006 3.960 -0.265 0.000 0.284 30 G HA3 0.205 4.030 3.960 -0.225 0.000 0.284 30 G C -1.747 173.000 174.900 -0.256 0.000 1.456 30 G CA 0.430 45.369 45.100 -0.267 0.000 1.214 30 G HN 0.192 8.191 8.290 -0.485 0.000 0.568 31 Y N 2.108 122.327 120.300 -0.134 0.000 2.480 31 Y HA 0.230 4.694 4.550 -0.143 0.000 0.323 31 Y C 0.497 176.361 175.900 -0.060 0.000 1.267 31 Y CA -3.378 54.661 58.100 -0.102 0.000 1.336 31 Y CB 0.529 38.961 38.460 -0.045 0.000 1.361 31 Y HN -0.134 7.770 8.280 -0.627 0.000 0.518 32 G N 0.667 109.579 108.800 0.188 0.000 2.605 32 G HA2 -0.033 3.933 3.960 0.010 0.000 0.301 32 G HA3 -0.033 3.975 3.960 0.080 0.000 0.301 32 G C -1.122 173.884 174.900 0.177 0.000 0.881 32 G CA -0.266 44.894 45.100 0.099 0.000 1.553 32 G HN 0.213 8.634 8.290 0.217 0.000 0.483 33 E N 3.552 123.791 120.200 0.066 0.000 2.316 33 E HA 0.006 4.534 4.350 0.296 0.000 0.275 33 E C 0.718 177.356 176.600 0.063 0.000 1.029 33 E CA -0.455 56.007 56.400 0.104 0.000 0.871 33 E CB 0.563 30.231 29.700 -0.053 0.000 1.022 33 E HN -0.471 7.850 8.360 -0.065 0.000 0.418 34 G N 2.157 111.005 108.800 0.080 0.000 2.508 34 G HA2 0.024 4.003 3.960 0.031 0.000 0.301 34 G HA3 0.024 4.008 3.960 0.041 0.000 0.301 34 G C -0.893 174.022 174.900 0.025 0.000 0.965 34 G CA -0.496 44.629 45.100 0.042 0.000 1.339 34 G HN 0.372 8.734 8.290 0.120 0.000 0.455 35 A N 4.042 126.868 122.820 0.010 0.000 2.396 35 A HA 0.087 4.408 4.320 0.002 0.000 0.279 35 A C -0.126 177.458 177.584 -0.000 0.000 1.165 35 A CA -0.105 51.933 52.037 0.001 0.000 0.824 35 A CB 0.423 19.418 19.000 -0.008 0.000 1.100 35 A HN -0.139 8.016 8.150 0.008 0.000 0.516 36 G N 3.798 112.597 108.800 -0.002 0.000 2.547 36 G HA2 0.233 4.191 3.960 -0.004 0.000 0.327 36 G HA3 0.233 4.189 3.960 -0.006 0.000 0.327 36 G C -0.668 174.227 174.900 -0.008 0.000 1.118 36 G CA -0.236 44.861 45.100 -0.005 0.000 1.022 36 G HN 0.267 8.557 8.290 -0.001 0.000 0.464 37 E N 2.454 122.650 120.200 -0.008 0.000 2.602 37 E HA 0.092 4.436 4.350 -0.010 0.000 0.255 37 E C 0.842 177.437 176.600 -0.008 0.000 1.268 37 E CA -1.087 55.307 56.400 -0.009 0.000 1.007 37 E CB 0.624 30.319 29.700 -0.008 0.000 1.208 37 E HN -0.040 8.317 8.360 -0.006 0.000 0.584 38 G N 0.542 109.337 108.800 -0.008 0.000 3.101 38 G HA2 0.072 4.028 3.960 -0.007 0.000 0.272 38 G HA3 0.072 4.028 3.960 -0.007 0.000 0.272 38 G C -0.114 174.784 174.900 -0.003 0.000 0.801 38 G CA -0.641 44.456 45.100 -0.006 0.000 1.978 38 G HN 0.212 8.497 8.290 -0.008 0.000 0.591 39 I N -0.931 119.638 120.570 -0.002 0.000 2.836 39 I HA 0.050 4.220 4.170 -0.000 0.000 0.285 39 I C -0.041 176.078 176.117 0.003 0.000 1.174 39 I CA -0.622 60.678 61.300 0.000 0.000 1.405 39 I CB 0.769 38.769 38.000 -0.000 0.000 1.385 39 I HN -0.494 7.645 8.210 -0.004 0.068 0.594 40 D N 4.571 124.974 120.400 0.005 0.000 2.600 40 D HA -0.030 4.616 4.640 0.009 0.000 0.226 40 D C -1.508 174.799 176.300 0.011 0.000 1.119 40 D CA 1.168 55.173 54.000 0.008 0.000 1.051 40 D CB -1.516 39.289 40.800 0.007 0.000 1.106 40 D HN 0.167 8.539 8.370 0.004 0.000 0.491 41 D N 2.494 122.902 120.400 0.013 0.000 2.420 41 D HA 0.193 4.844 4.640 0.019 0.000 0.255 41 D C -0.988 175.330 176.300 0.030 0.000 1.185 41 D CA -0.147 53.864 54.000 0.018 0.000 0.904 41 D CB 1.029 41.837 40.800 0.013 0.000 1.102 41 D HN 0.139 8.458 8.370 0.011 0.058 0.534 42 V N 3.475 123.413 119.914 0.039 0.000 2.257 42 V HA 0.195 4.355 4.120 0.066 0.000 0.269 42 V C -1.200 174.940 176.094 0.078 0.000 1.040 42 V CA -0.616 61.720 62.300 0.060 0.000 0.813 42 V CB 0.010 31.865 31.823 0.055 0.000 1.065 42 V HN 0.200 8.410 8.190 0.033 0.000 0.457 43 E N 8.712 128.971 120.200 0.099 0.000 2.409 43 E HA 0.181 4.595 4.350 0.107 0.000 0.259 43 E C -1.332 175.383 176.600 0.192 0.000 0.932 43 E CA -0.386 56.080 56.400 0.111 0.000 0.809 43 E CB 1.052 30.788 29.700 0.060 0.000 1.341 43 E HN -0.059 8.359 8.360 0.096 0.000 0.405 44 W N 7.324 128.636 121.300 0.020 0.000 2.190 44 W HA 0.029 4.730 4.660 0.069 0.000 0.330 44 W C 0.806 177.322 176.519 -0.004 0.000 1.299 44 W CA -2.550 54.810 57.345 0.025 0.000 1.215 44 W CB 0.476 29.935 29.460 -0.001 0.000 1.147 44 W HN 0.142 8.510 8.180 0.314 0.000 0.563 45 V N 6.440 126.507 119.914 0.254 0.000 2.944 45 V HA -0.348 3.797 4.120 0.043 0.000 0.265 45 V C 1.123 176.996 176.094 -0.368 0.000 1.125 45 V CA 2.526 64.837 62.300 0.017 0.000 1.145 45 V CB -1.097 30.883 31.823 0.262 0.000 0.725 45 V HN 0.865 9.492 8.190 0.727 0.000 0.510 46 V N 0.157 119.404 119.914 -1.112 0.000 2.951 46 V HA -0.234 3.546 4.120 -0.566 0.000 0.255 46 V C 1.074 176.835 176.094 -0.555 0.000 1.088 46 V CA 2.325 64.012 62.300 -1.021 0.000 1.109 46 V CB -0.801 29.877 31.823 -1.907 0.000 0.724 46 V HN -0.328 6.662 8.190 -1.870 0.078 0.471 47 G N -1.553 106.979 108.800 -0.447 0.000 2.527 47 G HA2 -0.212 3.606 3.960 -0.236 0.000 0.219 47 G HA3 -0.212 3.650 3.960 -0.164 0.000 0.219 47 G C -0.194 174.604 174.900 -0.170 0.000 1.117 47 G CA 1.565 46.523 45.100 -0.237 0.000 0.759 47 G HN 0.206 8.068 8.290 -0.490 0.134 0.556 48 K N -3.493 116.806 120.400 -0.168 0.000 2.374 48 K HA 0.157 4.413 4.320 -0.106 0.000 0.202 48 K C -0.671 175.844 176.600 -0.142 0.000 1.040 48 K CA -0.296 55.920 56.287 -0.118 0.000 1.085 48 K CB 0.683 33.141 32.500 -0.070 0.000 0.873 48 K HN -0.826 7.232 8.250 -0.205 0.070 0.539 49 D N -0.191 120.089 120.400 -0.200 0.000 2.525 49 D HA 0.170 4.639 4.640 -0.285 0.000 0.231 49 D C 0.239 176.181 176.300 -0.597 0.000 1.216 49 D CA -0.325 53.483 54.000 -0.321 0.000 0.813 49 D CB 1.504 42.189 40.800 -0.191 0.000 1.108 49 D HN -0.179 7.924 8.370 -0.216 0.138 0.524 50 K N 2.422 122.624 120.400 -0.330 0.000 2.044 50 K HA -0.296 4.031 4.320 0.012 0.000 0.210 50 K C -1.350 175.093 176.600 -0.261 0.000 1.049 50 K CA 5.688 61.849 56.287 -0.211 0.000 0.927 50 K CB -1.567 30.842 32.500 -0.151 0.000 0.713 50 K HN 0.118 8.216 8.250 -0.254 0.000 0.443 51 P HA -0.245 4.108 4.420 -0.110 0.000 0.218 51 P C 1.510 178.683 177.300 -0.211 0.000 1.150 51 P CA 3.127 66.124 63.100 -0.172 0.000 0.841 51 P CB -0.500 31.109 31.700 -0.150 0.000 0.784 52 T N 0.065 114.395 114.554 -0.373 0.000 2.770 52 T HA -0.233 3.990 4.350 -0.211 0.000 0.263 52 T C 1.581 176.104 174.700 -0.296 0.000 1.039 52 T CA 4.677 66.562 62.100 -0.359 0.000 1.142 52 T CB -0.030 68.541 68.868 -0.495 0.000 0.868 52 T HN -0.293 7.496 8.240 -0.500 0.151 0.435 53 Y N -1.215 118.977 120.300 -0.180 0.000 2.395 53 Y HA -0.182 4.093 4.550 -0.459 0.000 0.293 53 Y C 1.843 177.380 175.900 -0.605 0.000 1.123 53 Y CA 0.567 58.421 58.100 -0.410 0.000 1.227 53 Y CB -1.357 36.961 38.460 -0.237 0.000 1.012 53 Y HN -0.685 7.011 8.280 -0.844 0.078 0.552 54 D N -0.786 119.525 120.400 -0.150 0.000 2.213 54 D HA -0.151 4.465 4.640 -0.040 0.000 0.205 54 D C 1.537 177.961 176.300 0.207 0.000 0.961 54 D CA 3.118 57.124 54.000 0.011 0.000 0.853 54 D CB 0.280 41.101 40.800 0.036 0.000 0.967 54 D HN 0.350 8.595 8.370 -0.147 0.037 0.496 55 E N 0.051 120.283 120.200 0.055 0.000 2.106 55 E HA -0.253 4.199 4.350 0.170 0.000 0.192 55 E C 2.373 179.019 176.600 0.076 0.000 0.984 55 E CA 2.645 59.095 56.400 0.084 0.000 0.806 55 E CB -0.619 29.080 29.700 -0.002 0.000 0.750 55 E HN -0.323 8.010 8.360 -0.046 0.000 0.458 56 I N -0.080 120.464 120.570 -0.043 0.000 2.394 56 I HA -0.431 3.779 4.170 0.067 0.000 0.251 56 I C 1.626 177.769 176.117 0.043 0.000 1.136 56 I CA 3.238 64.529 61.300 -0.015 0.000 1.425 56 I CB -0.348 37.636 38.000 -0.026 0.000 1.079 56 I HN -0.540 7.597 8.210 -0.121 0.000 0.425 57 F N 2.719 122.467 119.950 -0.335 0.000 2.069 57 F HA -0.450 4.267 4.527 0.318 0.000 0.298 57 F C 0.983 176.770 175.800 -0.022 0.000 1.113 57 F CA 3.955 61.901 58.000 -0.090 0.000 1.214 57 F CB 0.035 38.904 39.000 -0.220 0.000 0.978 57 F HN -0.417 7.523 8.300 -0.262 0.202 0.474 58 Y N -4.919 115.348 120.300 -0.055 0.000 2.457 58 Y HA -0.275 4.075 4.550 -0.332 0.000 0.292 58 Y C 2.342 178.196 175.900 -0.077 0.000 1.125 58 Y CA 2.980 60.995 58.100 -0.141 0.000 1.254 58 Y CB -0.132 38.321 38.460 -0.011 0.000 1.012 58 Y HN -0.268 8.259 8.280 0.413 0.000 0.555 59 T N 1.240 115.863 114.554 0.115 0.000 2.904 59 T HA -0.321 4.075 4.350 0.076 0.000 0.267 59 T C 1.025 175.761 174.700 0.060 0.000 1.059 59 T CA 3.706 65.856 62.100 0.083 0.000 1.137 59 T CB -0.082 68.838 68.868 0.086 0.000 0.879 59 T HN -0.264 7.928 8.240 0.140 0.132 0.467 60 L N -2.123 119.138 121.223 0.064 0.000 2.554 60 L HA 0.052 4.426 4.340 0.057 0.000 0.226 60 L C -0.266 176.584 176.870 -0.033 0.000 1.137 60 L CA 0.352 55.222 54.840 0.050 0.000 0.863 60 L CB 0.410 42.549 42.059 0.133 0.000 0.985 60 L HN -0.292 7.896 8.230 0.084 0.092 0.451 61 S N -1.101 114.541 115.700 -0.096 0.000 3.576 61 S HA -0.195 4.288 4.470 -0.121 -0.086 0.658 61 S C -2.395 172.067 174.600 -0.231 0.000 0.560 61 S CA -0.116 58.007 58.200 -0.129 0.000 1.438 61 S CB 0.257 63.426 63.200 -0.052 0.000 0.937 61 S HN -0.486 7.570 8.310 -0.090 0.201 0.998 62 P HA 0.124 4.320 4.420 -0.373 0.000 0.279 62 P C -1.725 175.452 177.300 -0.204 0.000 1.276 62 P CA -0.857 61.956 63.100 -0.479 0.000 0.801 62 P CB 0.842 31.885 31.700 -1.094 0.000 1.127 63 V N 0.578 120.428 119.914 -0.105 0.000 2.488 63 V HA 0.178 4.282 4.120 -0.028 0.000 0.293 63 V C -0.526 175.579 176.094 0.017 0.000 1.027 63 V CA -0.623 61.660 62.300 -0.028 0.000 0.862 63 V CB 2.056 33.873 31.823 -0.011 0.000 1.008 63 V HN 0.640 8.666 8.190 -0.091 0.110 0.428 64 N N 4.833 123.553 118.700 0.033 0.000 2.829 64 N HA -0.290 4.484 4.740 0.057 0.000 0.250 64 N C -0.342 175.220 175.510 0.087 0.000 1.090 64 N CA 0.341 53.425 53.050 0.056 0.000 0.781 64 N CB -0.408 38.108 38.487 0.047 0.000 1.124 64 N HN 0.744 9.139 8.380 0.025 0.000 0.559 65 G N -6.413 102.455 108.800 0.115 0.000 2.140 65 G HA2 -0.367 3.734 3.960 0.236 0.000 0.211 65 G HA3 -0.367 3.684 3.960 0.153 0.000 0.211 65 G C -2.266 172.813 174.900 0.299 0.000 1.013 65 G CA 0.207 45.424 45.100 0.194 0.000 0.705 65 G HN 0.183 8.468 8.290 0.074 0.050 0.508 66 K N -4.655 115.941 120.400 0.326 0.000 2.610 66 K HA 0.230 5.017 4.320 0.779 0.000 0.278 66 K C -2.329 174.427 176.600 0.259 0.000 0.964 66 K CA -1.470 55.074 56.287 0.427 0.000 0.859 66 K CB 1.910 34.538 32.500 0.213 0.000 1.434 66 K HN -1.014 7.339 8.250 0.172 0.000 0.410 67 I N -2.535 118.251 120.570 0.360 0.000 2.428 67 I HA 0.361 4.517 4.170 -0.023 0.000 0.289 67 I C -0.582 175.614 176.117 0.131 0.000 1.019 67 I CA -0.973 60.405 61.300 0.130 0.000 1.351 67 I CB 0.805 38.901 38.000 0.161 0.000 1.412 67 I HN 0.822 9.328 8.210 0.644 0.091 0.513 68 T N 1.938 116.531 114.554 0.066 0.000 2.902 68 T HA -0.129 4.273 4.350 0.087 0.000 0.301 68 T C 1.443 176.191 174.700 0.080 0.000 1.012 68 T CA 0.452 62.592 62.100 0.066 0.000 1.151 68 T CB 0.097 68.978 68.868 0.022 0.000 0.946 68 T HN 0.400 8.654 8.240 0.022 0.000 0.542 69 G N 3.630 112.502 108.800 0.120 0.000 2.485 69 G HA2 -0.472 3.687 3.960 0.333 0.000 0.221 69 G HA3 -0.472 3.566 3.960 0.054 -0.046 0.221 69 G C 0.160 174.996 174.900 -0.106 0.000 1.115 69 G CA 2.101 47.263 45.100 0.103 0.000 0.751 69 G HN 0.424 8.793 8.290 0.132 0.000 0.567 70 A N 2.231 124.999 122.820 -0.086 0.000 1.869 70 A HA -0.416 3.818 4.320 -0.145 0.000 0.218 70 A C 1.852 179.390 177.584 -0.077 0.000 1.203 70 A CA 3.152 55.130 52.037 -0.098 0.000 0.638 70 A CB -0.706 18.257 19.000 -0.062 0.000 0.831 70 A HN 0.378 8.472 8.150 -0.049 0.028 0.450 71 N N -2.511 116.167 118.700 -0.037 0.000 2.331 71 N HA -0.247 4.476 4.740 -0.028 0.000 0.180 71 N C 1.881 177.367 175.510 -0.041 0.000 1.019 71 N CA 2.603 55.638 53.050 -0.025 0.000 0.881 71 N CB -0.428 38.056 38.487 -0.005 0.000 0.972 71 N HN -0.254 8.114 8.380 -0.020 0.000 0.435 72 A N 0.711 123.513 122.820 -0.030 0.000 1.930 72 A HA -0.185 4.003 4.320 -0.220 0.000 0.217 72 A C 2.153 179.713 177.584 -0.040 0.000 1.175 72 A CA 2.931 54.940 52.037 -0.045 0.000 0.627 72 A CB -0.601 18.525 19.000 0.209 0.000 0.815 72 A HN -0.487 7.552 8.150 0.005 0.114 0.443 73 K N -1.767 118.570 120.400 -0.106 0.000 2.097 73 K HA -0.237 4.005 4.320 -0.129 0.000 0.205 73 K C 2.753 179.300 176.600 -0.089 0.000 1.050 73 K CA 2.244 58.438 56.287 -0.155 0.000 0.938 73 K CB -0.650 31.689 32.500 -0.269 0.000 0.718 73 K HN 0.194 8.165 8.250 -0.131 0.201 0.442 74 K N -0.804 119.553 120.400 -0.071 0.000 2.009 74 K HA -0.306 3.990 4.320 -0.041 0.000 0.210 74 K C 2.719 179.307 176.600 -0.020 0.000 1.049 74 K CA 2.563 58.826 56.287 -0.040 0.000 0.929 74 K CB -0.941 31.545 32.500 -0.024 0.000 0.714 74 K HN -0.214 7.911 8.250 -0.078 0.078 0.440 75 E N 0.014 120.198 120.200 -0.027 0.000 2.038 75 E HA -0.251 4.123 4.350 0.039 0.000 0.195 75 E C 2.652 179.251 176.600 -0.000 0.000 1.000 75 E CA 2.633 59.029 56.400 -0.008 0.000 0.803 75 E CB -0.496 29.145 29.700 -0.098 0.000 0.750 75 E HN -0.346 7.986 8.360 -0.048 0.000 0.448 76 M N -4.446 115.143 119.600 -0.019 0.000 2.394 76 M HA 0.046 4.537 4.480 0.018 0.000 0.264 76 M C 1.584 177.886 176.300 0.004 0.000 1.073 76 M CA 2.845 58.149 55.300 0.007 0.000 1.111 76 M CB -0.029 32.592 32.600 0.035 0.000 1.401 76 M HN -0.319 7.947 8.290 -0.040 0.000 0.448 77 V N -0.074 119.833 119.914 -0.012 0.000 2.323 77 V HA -0.301 3.810 4.120 -0.015 0.000 0.244 77 V C 2.290 178.383 176.094 -0.001 0.000 1.041 77 V CA 3.204 65.495 62.300 -0.015 0.000 1.025 77 V CB 0.117 31.922 31.823 -0.030 0.000 0.656 77 V HN 0.092 8.049 8.190 -0.022 0.220 0.451 78 K N -0.714 119.691 120.400 0.007 0.000 2.439 78 K HA -0.242 4.086 4.320 0.012 0.000 0.197 78 K C 1.535 178.151 176.600 0.026 0.000 1.041 78 K CA 2.779 59.077 56.287 0.018 0.000 0.970 78 K CB -0.820 31.696 32.500 0.027 0.000 0.773 78 K HN 0.256 8.510 8.250 0.006 0.000 0.479 79 S N -0.569 115.148 115.700 0.028 0.000 2.584 79 S HA -0.159 4.336 4.470 0.042 0.000 0.240 79 S C -0.748 173.864 174.600 0.021 0.000 0.975 79 S CA 1.809 60.028 58.200 0.032 0.000 0.949 79 S CB -0.250 62.970 63.200 0.033 0.000 0.761 79 S HN -0.640 7.541 8.310 0.024 0.143 0.536 80 K N -2.605 117.803 120.400 0.014 0.000 4.215 80 K HA -0.448 3.876 4.320 0.007 0.000 0.318 80 K C -1.862 174.741 176.600 0.005 0.000 1.077 80 K CA 0.615 56.907 56.287 0.010 0.000 0.979 80 K CB -2.832 29.676 32.500 0.013 0.000 1.497 80 K HN -0.373 7.687 8.250 0.013 0.198 0.436 81 L N -0.637 120.587 121.223 0.002 0.000 2.409 81 L HA 0.520 4.860 4.340 -0.001 0.000 0.255 81 L C -2.450 174.417 176.870 -0.005 0.000 1.027 81 L CA -2.446 52.393 54.840 -0.001 0.000 0.834 81 L CB 1.486 43.545 42.059 0.000 0.000 1.426 81 L HN -0.591 7.639 8.230 0.000 0.000 0.411 82 P HA 0.241 4.655 4.420 -0.010 0.000 0.278 82 P C -0.536 176.758 177.300 -0.010 0.000 1.266 82 P CA -1.458 61.637 63.100 -0.008 0.000 0.807 82 P CB 1.188 32.885 31.700 -0.006 0.000 1.094 83 N N -0.928 117.763 118.700 -0.014 0.000 2.443 83 N HA -0.315 4.411 4.740 -0.024 0.000 0.184 83 N C 1.503 177.008 175.510 -0.008 0.000 1.037 83 N CA 2.689 55.728 53.050 -0.018 0.000 0.896 83 N CB -0.117 38.354 38.487 -0.025 0.000 0.959 83 N HN 0.409 8.780 8.380 -0.015 0.000 0.442 84 T N 2.525 117.077 114.554 -0.004 0.000 2.588 84 T HA -0.246 4.106 4.350 0.002 0.000 0.261 84 T C 1.489 176.192 174.700 0.006 0.000 1.069 84 T CA 3.695 65.795 62.100 0.001 0.000 1.172 84 T CB -0.542 68.325 68.868 -0.001 0.000 0.863 84 T HN -0.233 7.957 8.240 -0.006 0.046 0.408 85 V N 1.325 121.241 119.914 0.002 0.000 2.343 85 V HA -0.375 3.745 4.120 0.000 0.000 0.247 85 V C 1.812 177.915 176.094 0.015 0.000 1.051 85 V CA 3.883 66.184 62.300 0.002 0.000 1.036 85 V CB -0.810 31.009 31.823 -0.006 0.000 0.654 85 V HN -0.257 7.932 8.190 -0.001 0.000 0.451 86 L N -0.466 120.766 121.223 0.015 0.000 1.989 86 L HA -0.327 4.035 4.340 0.037 0.000 0.211 86 L C 1.617 178.525 176.870 0.063 0.000 1.071 86 L CA 3.587 58.444 54.840 0.029 0.000 0.749 86 L CB -0.727 41.333 42.059 0.001 0.000 0.890 86 L HN 0.166 8.399 8.230 0.006 0.000 0.431 87 G N -3.426 105.399 108.800 0.042 0.000 2.440 87 G HA2 -0.424 3.579 3.960 0.072 0.000 0.218 87 G HA3 -0.424 3.615 3.960 0.038 -0.056 0.218 87 G C 0.608 175.577 174.900 0.114 0.000 1.154 87 G CA 2.268 47.409 45.100 0.068 0.000 0.767 87 G HN 0.071 8.252 8.290 0.019 0.120 0.552 88 K N 0.614 121.055 120.400 0.068 0.000 2.365 88 K HA -0.116 4.242 4.320 0.063 0.000 0.197 88 K C 2.277 178.907 176.600 0.049 0.000 1.042 88 K CA 2.083 58.401 56.287 0.053 0.000 0.987 88 K CB -0.334 32.180 32.500 0.022 0.000 0.779 88 K HN -0.439 7.838 8.250 0.045 0.000 0.484 89 I N 1.136 121.745 120.570 0.066 0.000 2.233 89 I HA -0.441 3.737 4.170 0.014 0.000 0.243 89 I C 1.284 177.451 176.117 0.084 0.000 1.093 89 I CA 3.862 65.194 61.300 0.054 0.000 1.380 89 I CB -0.188 37.843 38.000 0.051 0.000 1.067 89 I HN 0.126 8.244 8.210 0.070 0.134 0.413 90 W N 0.515 121.791 121.300 -0.041 0.000 2.333 90 W HA -0.526 4.104 4.660 -0.049 0.000 0.316 90 W C 1.191 177.690 176.519 -0.034 0.000 1.215 90 W CA 4.001 61.321 57.345 -0.042 0.000 1.278 90 W CB 0.437 29.872 29.460 -0.041 0.000 1.154 90 W HN 0.214 8.565 8.180 0.285 0.000 0.486 91 K N -4.071 116.386 120.400 0.095 0.000 2.439 91 K HA -0.240 4.019 4.320 -0.100 0.000 0.197 91 K C 1.466 178.014 176.600 -0.088 0.000 1.041 91 K CA 2.243 58.522 56.287 -0.013 0.000 0.970 91 K CB -0.719 31.831 32.500 0.082 0.000 0.773 91 K HN -0.239 8.148 8.250 0.229 0.000 0.479 92 L N -1.388 119.788 121.223 -0.077 0.000 2.416 92 L HA -0.057 4.230 4.340 -0.089 0.000 0.216 92 L C 0.039 176.831 176.870 -0.131 0.000 1.098 92 L CA 0.658 55.445 54.840 -0.089 0.000 0.840 92 L CB 0.306 42.333 42.059 -0.054 0.000 0.981 92 L HN -0.681 7.375 8.230 -0.038 0.151 0.462 93 A N -2.943 119.773 122.820 -0.174 0.000 1.911 93 A HA -0.048 4.200 4.320 -0.120 0.000 0.212 93 A C -0.658 176.756 177.584 -0.284 0.000 1.189 93 A CA 0.936 52.858 52.037 -0.191 0.000 0.639 93 A CB 1.103 19.994 19.000 -0.181 0.000 0.839 93 A HN -0.499 7.434 8.150 -0.180 0.109 0.449 94 D N -1.677 118.439 120.400 -0.475 0.000 2.380 94 D HA 0.016 4.429 4.640 -0.378 0.000 0.230 94 D C 0.118 176.237 176.300 -0.302 0.000 1.154 94 D CA -0.675 53.028 54.000 -0.494 0.000 0.859 94 D CB -0.357 39.902 40.800 -0.901 0.000 1.045 94 D HN -0.122 7.906 8.370 -0.570 0.000 0.495 95 V N 4.714 124.509 119.914 -0.200 0.000 2.667 95 V HA -0.212 3.825 4.120 -0.138 0.000 0.252 95 V C 0.788 176.818 176.094 -0.108 0.000 1.065 95 V CA 1.942 64.159 62.300 -0.139 0.000 1.083 95 V CB 0.104 31.859 31.823 -0.113 0.000 0.692 95 V HN 0.263 8.341 8.190 -0.187 0.000 0.468 96 D N -3.218 117.118 120.400 -0.106 0.000 2.271 96 D HA 0.025 4.635 4.640 -0.050 0.000 0.206 96 D C -1.363 174.910 176.300 -0.045 0.000 0.967 96 D CA 0.459 54.422 54.000 -0.063 0.000 0.867 96 D CB 0.339 41.112 40.800 -0.046 0.000 0.960 96 D HN -0.617 7.829 8.370 -0.133 -0.156 0.509 97 K N -2.656 117.693 120.400 -0.086 0.000 3.372 97 K HA -0.342 4.015 4.320 -0.093 -0.093 0.272 97 K C -0.996 175.666 176.600 0.103 0.000 1.037 97 K CA 0.800 57.084 56.287 -0.006 0.000 0.777 97 K CB -2.759 29.763 32.500 0.036 0.000 1.347 97 K HN -0.479 7.805 8.250 -0.164 -0.133 0.460 98 D N -0.666 119.792 120.400 0.096 0.000 2.183 98 D HA -0.061 4.631 4.640 0.087 0.000 0.205 98 D C 1.424 177.851 176.300 0.212 0.000 0.962 98 D CA 1.478 55.551 54.000 0.122 0.000 0.849 98 D CB 0.912 41.760 40.800 0.081 0.000 0.978 98 D HN 0.472 9.308 8.370 0.011 -0.460 0.488 99 G N -1.292 107.764 108.800 0.427 0.000 2.134 99 G HA2 -0.368 3.869 3.960 0.461 0.000 0.209 99 G HA3 -0.368 3.712 3.960 0.199 0.000 0.209 99 G C -1.599 173.533 174.900 0.387 0.000 0.993 99 G CA 0.169 45.510 45.100 0.403 0.000 0.669 99 G HN -0.289 8.494 8.290 0.569 -0.151 0.519 100 L N -6.387 115.102 121.223 0.443 0.000 2.654 100 L HA 0.727 5.454 4.340 0.386 -0.156 0.257 100 L C -2.875 174.111 176.870 0.193 0.000 1.093 100 L CA -0.719 54.314 54.840 0.322 0.000 0.903 100 L CB 2.740 44.904 42.059 0.175 0.000 1.520 100 L HN -1.045 7.379 8.230 0.399 0.046 0.402 101 L N -1.637 119.679 121.223 0.155 0.000 2.562 101 L HA 0.439 4.917 4.340 -0.064 -0.176 0.266 101 L C -1.435 175.521 176.870 0.143 0.000 0.949 101 L CA -0.678 54.190 54.840 0.048 0.000 0.879 101 L CB 3.381 45.441 42.059 0.002 0.000 1.278 101 L HN 0.176 8.528 8.230 0.203 0.000 0.404 102 D N 1.357 121.780 120.400 0.037 0.000 2.447 102 D HA 0.036 4.760 4.640 0.140 0.000 0.265 102 D C 0.965 177.036 176.300 -0.381 0.000 1.250 102 D CA -0.612 53.368 54.000 -0.033 0.000 1.046 102 D CB 1.095 41.871 40.800 -0.041 0.000 1.095 102 D HN -0.121 8.241 8.370 -0.014 0.000 0.555 103 D N -2.593 117.293 120.400 -0.857 0.000 2.182 103 D HA -0.396 2.876 4.640 -2.281 0.000 0.201 103 D C 1.886 177.911 176.300 -0.458 0.000 0.986 103 D CA 3.494 56.747 54.000 -1.245 0.000 0.847 103 D CB -0.515 39.743 40.800 -0.904 0.000 0.942 103 D HN 0.263 8.287 8.370 -0.577 0.000 0.467 104 E N -0.145 119.909 120.200 -0.243 0.000 2.250 104 E HA -0.084 4.199 4.350 -0.110 0.000 0.192 104 E C 1.928 178.514 176.600 -0.023 0.000 0.986 104 E CA 1.872 58.212 56.400 -0.101 0.000 0.849 104 E CB 0.250 29.923 29.700 -0.044 0.000 0.797 104 E HN 0.251 8.770 8.360 -0.237 -0.301 0.482 105 E N 1.104 121.278 120.200 -0.043 0.000 2.208 105 E HA -0.232 4.112 4.350 -0.011 0.000 0.193 105 E C 2.021 178.636 176.600 0.024 0.000 0.988 105 E CA 2.870 59.252 56.400 -0.030 0.000 0.828 105 E CB 0.048 29.695 29.700 -0.088 0.000 0.763 105 E HN -0.391 8.084 8.360 -0.094 -0.171 0.478 106 F N 0.698 120.583 119.950 -0.108 0.000 2.206 106 F HA -0.199 4.328 4.527 0.000 0.000 0.298 106 F C 0.713 176.454 175.800 -0.099 0.000 1.090 106 F CA 1.396 59.377 58.000 -0.032 0.000 1.323 106 F CB -0.186 38.863 39.000 0.081 0.000 1.028 106 F HN 0.578 8.822 8.300 0.080 0.103 0.492 107 A N 0.711 123.611 122.820 0.133 0.000 1.883 107 A HA -0.380 3.945 4.320 0.009 0.000 0.217 107 A C 1.978 179.389 177.584 -0.287 0.000 1.186 107 A CA 3.213 55.220 52.037 -0.050 0.000 0.624 107 A CB -0.855 18.139 19.000 -0.010 0.000 0.822 107 A HN -0.394 7.703 8.150 0.071 0.096 0.444 108 L N -1.954 119.278 121.223 0.016 0.000 2.044 108 L HA -0.367 4.183 4.340 0.351 0.000 0.205 108 L C 1.543 178.442 176.870 0.048 0.000 1.075 108 L CA 2.513 57.465 54.840 0.185 0.000 0.747 108 L CB 0.010 42.230 42.059 0.268 0.000 0.903 108 L HN -0.095 8.175 8.230 0.067 0.000 0.435 109 A N -0.672 122.147 122.820 -0.002 0.000 1.869 109 A HA -0.486 3.808 4.320 -0.043 0.000 0.218 109 A C 1.949 179.525 177.584 -0.014 0.000 1.203 109 A CA 3.247 55.265 52.037 -0.030 0.000 0.638 109 A CB -1.000 17.946 19.000 -0.089 0.000 0.831 109 A HN 0.176 8.219 8.150 0.009 0.113 0.450 110 N N -2.803 115.896 118.700 -0.003 0.000 2.396 110 N HA -0.291 4.505 4.740 0.094 0.000 0.180 110 N C 1.422 176.828 175.510 -0.174 0.000 1.028 110 N CA 2.894 55.946 53.050 0.004 0.000 0.893 110 N CB 0.172 38.814 38.487 0.258 0.000 0.967 110 N HN 0.098 8.414 8.380 0.071 0.107 0.440 111 H N 2.354 121.143 119.070 -0.468 0.000 2.357 111 H HA -0.137 4.333 4.556 -0.143 0.000 0.301 111 H C 2.499 177.827 175.328 0.001 0.000 1.082 111 H CA 3.458 59.371 56.048 -0.225 0.000 1.342 111 H CB 0.138 29.837 29.762 -0.106 0.000 1.389 111 H HN -0.538 7.396 8.280 -0.320 0.155 0.511 112 L N -1.557 119.694 121.223 0.046 0.000 2.217 112 L HA -0.290 4.046 4.340 -0.007 0.000 0.211 112 L C 1.925 178.774 176.870 -0.036 0.000 1.107 112 L CA 2.790 57.632 54.840 0.003 0.000 0.783 112 L CB -0.242 41.829 42.059 0.020 0.000 0.919 112 L HN 0.297 8.575 8.230 0.079 0.000 0.442 113 I N -0.022 120.539 120.570 -0.016 0.000 2.179 113 I HA -0.609 3.558 4.170 -0.006 0.000 0.242 113 I C 1.699 177.814 176.117 -0.003 0.000 1.088 113 I CA 4.304 65.604 61.300 0.001 0.000 1.357 113 I CB -0.244 37.781 38.000 0.041 0.000 1.051 113 I HN -0.203 7.909 8.210 -0.008 0.093 0.409 114 K N -1.001 119.396 120.400 -0.006 0.000 2.296 114 K HA -0.217 4.116 4.320 0.022 0.000 0.200 114 K C 2.468 179.044 176.600 -0.041 0.000 1.048 114 K CA 2.897 59.182 56.287 -0.003 0.000 0.966 114 K CB -0.417 32.104 32.500 0.034 0.000 0.754 114 K HN -0.168 8.078 8.250 -0.008 0.000 0.466 115 V N 1.317 121.178 119.914 -0.089 0.000 2.358 115 V HA -0.440 3.683 4.120 0.005 0.000 0.246 115 V C 1.506 177.531 176.094 -0.115 0.000 1.047 115 V CA 3.867 66.133 62.300 -0.058 0.000 1.035 115 V CB -0.346 31.448 31.823 -0.048 0.000 0.658 115 V HN -0.195 7.799 8.190 -0.112 0.129 0.452 116 K N -1.381 118.930 120.400 -0.148 0.000 2.211 116 K HA -0.005 4.438 4.320 -0.320 -0.315 0.203 116 K C 2.978 179.541 176.600 -0.061 0.000 1.050 116 K CA 2.319 58.504 56.287 -0.169 0.000 0.945 116 K CB -0.420 32.011 32.500 -0.115 0.000 0.732 116 K HN 0.007 8.088 8.250 -0.110 0.103 0.451 117 L N -1.294 119.917 121.223 -0.021 0.000 2.275 117 L HA -0.204 4.143 4.340 0.011 0.000 0.215 117 L C 0.889 177.781 176.870 0.036 0.000 1.119 117 L CA 2.037 56.885 54.840 0.013 0.000 0.790 117 L CB -0.001 42.071 42.059 0.022 0.000 0.919 117 L HN -0.470 7.614 8.230 -0.028 0.129 0.443 118 E N -2.966 117.269 120.200 0.058 0.000 2.396 118 E HA -0.197 4.197 4.350 0.074 0.000 0.200 118 E C 0.533 177.201 176.600 0.113 0.000 1.023 118 E CA 0.913 57.375 56.400 0.103 0.000 0.857 118 E CB -0.030 29.779 29.700 0.182 0.000 0.775 118 E HN -0.439 7.800 8.360 0.042 0.147 0.525 119 G N -1.529 107.329 108.800 0.096 0.000 2.168 119 G HA2 -0.297 3.697 3.960 0.056 0.000 0.197 119 G HA3 -0.297 3.713 3.960 0.083 0.000 0.197 119 G C -1.707 173.275 174.900 0.136 0.000 0.997 119 G CA -0.089 45.064 45.100 0.088 0.000 0.658 119 G HN -0.319 7.816 8.290 0.063 0.192 0.513 120 H N -2.824 116.254 119.070 0.012 0.000 2.771 120 H HA 0.401 4.964 4.556 0.012 0.000 0.361 120 H C -1.614 173.721 175.328 0.012 0.000 1.108 120 H CA -1.985 54.070 56.048 0.012 0.000 1.201 120 H CB 2.193 31.963 29.762 0.014 0.000 1.681 120 H HN -0.847 7.470 8.280 0.135 0.044 0.534 121 E N 4.865 124.971 120.200 -0.157 0.000 2.392 121 E HA -0.065 4.162 4.350 -0.206 0.000 0.256 121 E C -0.841 175.590 176.600 -0.281 0.000 1.145 121 E CA -0.942 55.342 56.400 -0.195 0.000 0.929 121 E CB 0.802 30.465 29.700 -0.061 0.000 0.998 121 E HN 0.233 8.592 8.360 -0.002 0.000 0.442 122 L N -0.431 120.681 121.223 -0.185 0.000 2.416 122 L HA 0.231 4.481 4.340 -0.150 0.000 0.272 122 L C -0.488 176.365 176.870 -0.029 0.000 1.161 122 L CA -1.617 53.155 54.840 -0.114 0.000 0.845 122 L CB -0.141 41.873 42.059 -0.074 0.000 1.119 122 L HN 0.243 8.389 8.230 -0.140 0.000 0.464 123 P HA 0.097 4.539 4.420 0.036 0.000 0.261 123 P C -0.726 176.582 177.300 0.013 0.000 1.352 123 P CA -0.285 62.836 63.100 0.035 0.000 0.891 123 P CB -0.088 31.654 31.700 0.070 0.000 1.383 124 A N -4.745 118.074 122.820 -0.002 0.000 2.847 124 A HA -0.366 3.944 4.320 -0.017 0.000 0.263 124 A C -1.490 176.084 177.584 -0.017 0.000 1.391 124 A CA 0.768 52.798 52.037 -0.011 0.000 0.866 124 A CB -0.996 18.002 19.000 -0.004 0.000 1.057 124 A HN -0.127 7.923 8.150 -0.008 0.094 0.673 125 D N -2.746 117.643 120.400 -0.019 0.000 2.248 125 D HA 0.198 4.820 4.640 -0.030 0.000 0.246 125 D C -1.587 174.673 176.300 -0.067 0.000 1.027 125 D CA -0.543 53.439 54.000 -0.030 0.000 0.853 125 D CB 1.592 42.385 40.800 -0.012 0.000 1.243 125 D HN -0.417 7.899 8.370 -0.010 0.048 0.462 126 L N 4.990 126.159 121.223 -0.091 0.000 2.345 126 L HA 0.379 4.612 4.340 -0.179 0.000 0.274 126 L C -2.270 174.487 176.870 -0.189 0.000 0.999 126 L CA -3.236 51.512 54.840 -0.153 0.000 0.849 126 L CB 1.895 43.867 42.059 -0.145 0.000 1.220 126 L HN 0.106 8.295 8.230 -0.068 0.000 0.422 127 P HA 0.446 4.727 4.420 -0.232 0.000 0.282 127 P C -1.450 175.585 177.300 -0.442 0.000 1.249 127 P CA -2.298 60.556 63.100 -0.410 0.000 0.806 127 P CB 0.100 31.327 31.700 -0.788 0.000 0.984 128 P HA -0.112 4.219 4.420 -0.148 0.000 0.228 128 P C -0.456 176.742 177.300 -0.170 0.000 1.151 128 P CA 1.614 64.619 63.100 -0.158 0.000 0.770 128 P CB 0.041 31.709 31.700 -0.052 0.000 0.786 129 H N -5.957 113.004 119.070 -0.182 0.000 2.537 129 H HA 0.183 4.682 4.556 -0.096 0.000 0.295 129 H C -1.552 173.473 175.328 -0.504 0.000 1.054 129 H CA -0.351 55.592 56.048 -0.176 0.000 1.156 129 H CB -1.156 28.569 29.762 -0.062 0.000 1.468 129 H HN -0.070 7.817 8.280 -0.558 0.058 0.551 130 L N -0.604 120.023 121.223 -0.992 0.000 3.635 130 L HA 0.112 2.083 4.340 -3.948 0.000 0.338 130 L C -2.405 173.406 176.870 -1.765 0.000 1.275 130 L CA 0.112 53.728 54.840 -2.040 0.000 1.092 130 L CB 1.815 43.140 42.059 -1.224 0.000 1.465 130 L HN -0.462 7.155 8.230 -0.734 0.173 0.625 131 V N -5.015 114.371 119.914 -0.880 0.000 2.432 131 V HA 0.322 4.160 4.120 -0.470 0.000 0.275 131 V C -2.068 173.936 176.094 -0.151 0.000 1.043 131 V CA -4.480 57.548 62.300 -0.453 0.000 0.925 131 V CB -0.298 31.386 31.823 -0.233 0.000 0.985 131 V HN -0.897 6.903 8.190 -0.650 0.000 0.466 132 P HA 0.206 4.962 4.420 0.560 0.000 0.266 132 P C -1.000 176.378 177.300 0.129 0.000 1.193 132 P CA -0.937 62.327 63.100 0.272 0.000 0.770 132 P CB -0.444 31.354 31.700 0.162 0.000 0.836 133 P HA -0.339 4.129 4.420 0.079 0.000 0.219 133 P C 1.756 179.080 177.300 0.039 0.000 1.158 133 P CA 3.254 66.398 63.100 0.074 0.000 0.895 133 P CB 0.105 31.839 31.700 0.056 0.000 0.792 134 S N -4.919 110.798 115.700 0.028 0.000 2.440 134 S HA -0.186 4.291 4.470 0.011 0.000 0.238 134 S C -0.052 174.548 174.600 0.001 0.000 1.010 134 S CA 2.476 60.683 58.200 0.011 0.000 0.972 134 S CB -0.230 62.972 63.200 0.004 0.000 0.774 134 S HN -0.013 8.305 8.310 0.034 0.012 0.501 135 K N -2.846 117.552 120.400 -0.003 0.000 2.758 135 K HA 0.264 4.571 4.320 -0.021 0.000 0.208 135 K C -0.911 175.674 176.600 -0.024 0.000 1.091 135 K CA -2.346 53.927 56.287 -0.023 0.000 1.059 135 K CB -1.125 31.348 32.500 -0.045 0.000 0.801 135 K HN 0.010 8.083 8.250 0.009 0.183 0.470 136 R N 0.897 121.395 120.500 -0.005 0.000 3.152 136 R HA -0.130 4.203 4.340 -0.011 0.000 0.209 136 R C -0.767 175.535 176.300 0.004 0.000 1.649 136 R CA 0.483 56.583 56.100 0.001 0.000 1.185 136 R CB -1.879 28.433 30.300 0.018 0.000 1.258 136 R HN -0.642 7.562 8.270 0.005 0.069 0.656 137 R N 1.329 121.829 120.500 0.001 0.000 2.563 137 R HA 0.100 4.459 4.340 0.032 0.000 0.262 137 R C -1.574 174.748 176.300 0.037 0.000 1.128 137 R CA -0.911 55.199 56.100 0.016 0.000 0.969 137 R CB 1.359 31.656 30.300 -0.006 0.000 1.251 137 R HN -0.308 7.933 8.270 -0.015 0.020 0.442 138 H N 4.834 123.882 119.070 -0.037 0.000 2.623 138 H HA 0.239 4.764 4.556 -0.050 0.000 0.299 138 H C -1.302 174.007 175.328 -0.030 0.000 1.052 138 H CA -0.243 55.782 56.048 -0.039 0.000 1.231 138 H CB 0.286 30.028 29.762 -0.033 0.000 1.389 138 H HN 0.191 8.548 8.280 0.129 0.000 0.469 139 E N 0.000 119.991 120.200 -0.348 0.000 2.725 139 E HA 0.000 4.243 4.350 -0.178 0.000 0.291 139 E CA 0.000 56.248 56.400 -0.254 0.000 0.976 139 E CB 0.000 29.619 29.700 -0.134 0.000 0.812 139 E HN 0.000 8.152 8.360 -0.347 0.000 0.440