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 2rqy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHHHHHHIEG RHMLRPGDcE VcISYLGRFY QDLKDRDVTF SPATIEEELI DATA SEQUENCE KFcREARGKE NRLcYYIGAT DDAATKIINE VSKPLAHHIP VEKIcEKLKK DATA SEQUENCE KDSQIcELKY DKQIDLSTVD LKKLRVKELK KILDDWGEMC KGCAEKSDYI DATA SEQUENCE RKINELMPKY APKAASARTD L 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 M HA 0.000 4.417 4.480 -0.105 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 H N -0.891 117.946 119.070 -0.388 0.000 3.121 2 H HA 0.221 4.584 4.556 -0.322 0.000 0.337 2 H C -2.241 172.711 175.328 -0.627 0.000 1.198 2 H CA -0.623 55.179 56.048 -0.410 0.000 1.274 2 H CB 1.312 30.921 29.762 -0.255 0.000 1.954 2 H HN 0.053 8.048 8.280 -0.474 0.000 0.531 3 H N 0.093 119.000 119.070 -0.272 0.000 3.160 3 H HA 0.255 4.582 4.556 -0.382 0.000 0.297 3 H C -0.713 174.264 175.328 -0.584 0.000 1.605 3 H CA -0.743 55.091 56.048 -0.357 0.000 1.418 3 H CB 1.971 31.645 29.762 -0.148 0.000 1.846 3 H HN 0.138 8.332 8.280 -0.144 0.000 0.754 4 H N -1.379 117.660 119.070 -0.051 0.000 2.771 4 H HA 0.346 4.922 4.556 0.033 0.000 0.361 4 H C -0.903 174.265 175.328 -0.268 0.000 1.108 4 H CA -0.138 55.864 56.048 -0.077 0.000 1.201 4 H CB 1.295 31.023 29.762 -0.057 0.000 1.681 4 H HN 0.364 8.622 8.280 -0.036 0.000 0.534 5 H N 1.547 120.755 119.070 0.229 0.000 3.087 5 H HA 0.092 4.768 4.556 0.200 0.000 0.348 5 H C -1.591 173.905 175.328 0.281 0.000 1.092 5 H CA -0.138 56.037 56.048 0.211 0.000 1.285 5 H CB 1.403 31.259 29.762 0.158 0.000 1.875 5 H HN 0.338 8.767 8.280 0.249 0.000 0.512 6 H N 1.736 120.985 119.070 0.299 0.000 3.156 6 H HA 0.220 4.853 4.556 0.129 0.000 0.319 6 H C -1.951 173.511 175.328 0.224 0.000 1.067 6 H CA -0.473 55.686 56.048 0.185 0.000 1.417 6 H CB 0.968 30.798 29.762 0.114 0.000 2.050 6 H HN 0.753 9.300 8.280 0.445 0.000 0.473 7 H N 3.332 122.174 119.070 -0.379 0.000 3.085 7 H HA 0.436 4.882 4.556 -0.184 0.000 0.356 7 H C -2.175 172.975 175.328 -0.297 0.000 1.178 7 H CA -0.171 55.730 56.048 -0.245 0.000 1.214 7 H CB 1.443 31.152 29.762 -0.087 0.000 1.881 7 H HN 0.315 8.159 8.280 -0.727 0.000 0.538 8 I N 1.634 122.096 120.570 -0.180 0.000 2.721 8 I HA -0.071 4.006 4.170 -0.156 0.000 0.292 8 I C -1.045 175.027 176.117 -0.076 0.000 1.674 8 I CA 0.102 61.296 61.300 -0.177 0.000 0.993 8 I CB 1.160 39.005 38.000 -0.259 0.000 1.448 8 I HN -0.078 8.099 8.210 -0.055 0.000 0.500 9 E N 3.422 123.577 120.200 -0.076 0.000 8.077 9 E HA -0.297 3.994 4.350 -0.098 0.000 0.162 9 E C -0.349 176.280 176.600 0.048 0.000 1.458 9 E CA 1.008 57.371 56.400 -0.061 0.000 2.527 9 E CB 0.264 29.895 29.700 -0.115 0.000 1.500 9 E HN 0.433 8.740 8.360 -0.088 0.000 0.455 10 G N -2.269 106.593 108.800 0.104 0.000 2.313 10 G HA2 -0.228 3.785 3.960 0.089 0.000 0.215 10 G HA3 -0.228 3.778 3.960 0.076 0.000 0.215 10 G C -1.690 173.278 174.900 0.113 0.000 1.023 10 G CA 0.202 45.361 45.100 0.098 0.000 0.626 10 G HN 0.480 8.855 8.290 0.141 0.000 0.503 11 R N -2.897 117.690 120.500 0.144 0.000 2.410 11 R HA 0.117 4.500 4.340 0.072 0.000 0.288 11 R C -1.917 174.449 176.300 0.109 0.000 1.023 11 R CA -0.431 55.727 56.100 0.097 0.000 1.161 11 R CB -0.538 29.797 30.300 0.058 0.000 1.390 11 R HN 0.116 8.411 8.270 0.174 0.079 0.703 12 H N -0.753 118.326 119.070 0.014 0.000 2.580 12 H HA 0.124 4.686 4.556 0.011 0.000 0.322 12 H C -0.179 175.155 175.328 0.010 0.000 1.082 12 H CA -0.590 55.465 56.048 0.011 0.000 1.383 12 H CB 0.087 29.854 29.762 0.009 0.000 1.450 12 H HN -0.320 8.227 8.280 0.445 0.000 0.505 13 M N 1.367 120.918 119.600 -0.081 0.000 2.751 13 M HA -0.343 4.105 4.480 -0.054 0.000 0.199 13 M C -0.663 175.559 176.300 -0.130 0.000 0.550 13 M CA 0.307 55.532 55.300 -0.125 0.000 0.640 13 M CB -0.689 31.795 32.600 -0.193 0.000 2.351 13 M HN 0.511 8.815 8.290 0.022 0.000 0.613 14 L N -2.515 118.655 121.223 -0.089 0.000 3.092 14 L HA -0.321 3.997 4.340 -0.036 0.000 0.617 14 L C -1.173 175.646 176.870 -0.085 0.000 1.006 14 L CA 0.651 55.453 54.840 -0.062 0.000 1.302 14 L CB 0.095 42.129 42.059 -0.042 0.000 1.573 14 L HN -0.049 8.112 8.230 -0.060 0.034 0.771 15 R N 4.356 124.816 120.500 -0.066 0.000 2.827 15 R HA 0.045 4.327 4.340 -0.096 0.000 0.269 15 R C -0.901 175.381 176.300 -0.030 0.000 1.048 15 R CA -0.846 55.221 56.100 -0.054 0.000 1.173 15 R CB 0.355 30.650 30.300 -0.008 0.000 1.070 15 R HN -0.064 8.182 8.270 -0.040 0.000 0.498 16 P HA -0.001 4.411 4.420 -0.013 0.000 0.271 16 P C -0.181 177.122 177.300 0.005 0.000 1.218 16 P CA 0.334 63.429 63.100 -0.007 0.000 0.780 16 P CB 0.380 32.079 31.700 -0.001 0.000 0.901 17 G N 2.536 111.339 108.800 0.005 0.000 2.797 17 G HA2 -0.176 3.793 3.960 0.015 0.000 0.195 17 G HA3 -0.176 3.794 3.960 0.017 0.000 0.195 17 G C -0.478 174.424 174.900 0.004 0.000 1.026 17 G CA -0.301 44.806 45.100 0.011 0.000 0.759 17 G HN 0.270 8.560 8.290 0.000 0.000 0.475 18 D N 0.614 121.013 120.400 -0.001 0.000 4.173 18 D HA -0.340 4.297 4.640 -0.006 0.000 0.206 18 D C -1.002 175.297 176.300 -0.002 0.000 1.143 18 D CA 2.714 56.712 54.000 -0.004 0.000 2.351 18 D CB -0.839 39.956 40.800 -0.008 0.000 1.180 18 D HN 0.008 8.377 8.370 -0.002 0.000 0.409 19 c N 2.289 120.889 118.600 -0.001 0.000 2.593 19 c HA -0.012 4.556 4.570 -0.003 0.000 0.409 19 c C 0.452 174.549 174.090 0.011 0.000 1.304 19 c CA 0.542 56.870 56.329 -0.000 0.000 2.007 19 c CB 0.272 42.777 42.510 -0.008 0.000 2.614 19 c HN 0.021 8.197 8.230 -0.002 0.052 0.585 20 E N 3.549 123.757 120.200 0.013 0.000 2.140 20 E HA -0.176 4.190 4.350 0.027 0.000 0.191 20 E C 1.460 178.081 176.600 0.035 0.000 0.973 20 E CA 2.393 58.807 56.400 0.024 0.000 0.829 20 E CB 0.611 30.324 29.700 0.022 0.000 0.781 20 E HN 0.565 8.930 8.360 0.008 0.000 0.466 21 V N -6.142 113.790 119.914 0.029 0.000 2.878 21 V HA 0.031 4.187 4.120 0.060 0.000 0.250 21 V C -0.310 175.810 176.094 0.043 0.000 1.075 21 V CA 1.079 63.406 62.300 0.044 0.000 1.096 21 V CB 0.076 31.921 31.823 0.037 0.000 0.724 21 V HN -0.250 7.950 8.190 0.017 0.000 0.467 22 c N -0.843 117.768 118.600 0.018 0.000 2.362 22 c HA 0.138 4.719 4.570 0.017 0.000 0.363 22 c C 0.100 174.204 174.090 0.023 0.000 1.220 22 c CA -0.142 56.193 56.329 0.010 0.000 2.379 22 c CB 0.752 43.251 42.510 -0.018 0.000 2.351 22 c HN -0.195 8.040 8.230 0.009 0.000 0.582 23 I N -2.480 118.102 120.570 0.020 0.000 5.699 23 I HA -0.478 3.715 4.170 0.038 0.000 0.195 23 I C -0.067 176.090 176.117 0.067 0.000 1.815 23 I CA 1.289 62.611 61.300 0.038 0.000 2.028 23 I CB -1.522 36.496 38.000 0.030 0.000 3.376 23 I HN 0.494 8.707 8.210 0.004 0.000 0.177 24 S N -0.044 115.706 115.700 0.082 0.000 2.324 24 S HA -0.143 4.387 4.470 0.100 0.000 0.210 24 S C 0.303 175.007 174.600 0.172 0.000 1.027 24 S CA 2.676 60.946 58.200 0.117 0.000 0.945 24 S CB 0.583 63.858 63.200 0.125 0.000 0.908 24 S HN -0.024 8.266 8.310 0.074 0.063 0.496 25 Y N 0.448 120.788 120.300 0.067 0.000 2.422 25 Y HA -0.027 4.568 4.550 0.076 0.000 0.291 25 Y C 1.319 177.270 175.900 0.086 0.000 1.144 25 Y CA 1.720 59.863 58.100 0.071 0.000 1.208 25 Y CB 0.827 39.325 38.460 0.063 0.000 1.195 25 Y HN -0.047 8.377 8.280 0.239 0.000 0.535 26 L N 0.134 121.102 121.223 -0.425 0.000 2.189 26 L HA -0.282 3.542 4.340 -0.860 0.000 0.214 26 L C 2.221 179.063 176.870 -0.046 0.000 1.097 26 L CA 2.684 57.259 54.840 -0.443 0.000 0.764 26 L CB -1.507 40.424 42.059 -0.213 0.000 0.900 26 L HN 0.197 8.354 8.230 -0.122 0.000 0.436 27 G N -4.318 104.520 108.800 0.064 0.000 2.448 27 G HA2 -0.196 4.107 3.960 0.571 0.000 0.218 27 G HA3 -0.196 3.892 3.960 0.214 0.000 0.218 27 G C 1.521 176.505 174.900 0.140 0.000 1.135 27 G CA 1.458 46.730 45.100 0.286 0.000 0.784 27 G HN 0.322 8.586 8.290 0.017 0.035 0.543 28 R N 0.329 120.842 120.500 0.022 0.000 2.276 28 R HA -0.011 4.267 4.340 -0.104 0.000 0.196 28 R C 1.085 177.316 176.300 -0.115 0.000 0.961 28 R CA 1.305 57.380 56.100 -0.042 0.000 1.024 28 R CB 0.213 30.555 30.300 0.069 0.000 0.940 28 R HN -0.205 7.932 8.270 0.021 0.146 0.480 29 F N 1.382 121.142 119.950 -0.317 0.000 2.147 29 F HA -0.227 4.055 4.527 -0.410 0.000 0.291 29 F C 0.814 176.479 175.800 -0.225 0.000 1.093 29 F CA 2.756 60.518 58.000 -0.396 0.000 1.263 29 F CB 1.075 39.673 39.000 -0.670 0.000 1.036 29 F HN -0.522 7.573 8.300 -0.076 0.160 0.481 30 Y N -2.340 117.969 120.300 0.014 0.000 2.274 30 Y HA -0.474 4.083 4.550 0.011 0.000 0.290 30 Y C 1.520 177.388 175.900 -0.054 0.000 1.145 30 Y CA 2.394 60.497 58.100 0.006 0.000 1.203 30 Y CB -0.898 37.598 38.460 0.060 0.000 0.984 30 Y HN -0.394 8.115 8.280 0.383 0.000 0.533 31 Q N -1.358 117.816 119.800 -1.043 0.000 2.234 31 Q HA -0.363 3.383 4.340 -0.990 0.000 0.206 31 Q C 1.638 177.410 176.000 -0.379 0.000 0.980 31 Q CA 2.763 58.067 55.803 -0.833 0.000 0.869 31 Q CB -0.446 27.913 28.738 -0.632 0.000 0.912 31 Q HN -0.239 7.446 8.270 -0.932 0.026 0.436 32 D N -1.527 118.665 120.400 -0.346 0.000 2.183 32 D HA -0.105 4.423 4.640 -0.187 0.000 0.205 32 D C 1.944 178.111 176.300 -0.222 0.000 0.962 32 D CA 2.541 56.386 54.000 -0.259 0.000 0.849 32 D CB 0.948 41.573 40.800 -0.292 0.000 0.978 32 D HN -0.555 7.420 8.370 -0.418 0.145 0.488 33 L N -0.979 120.094 121.223 -0.249 0.000 2.046 33 L HA -0.374 3.841 4.340 -0.208 0.000 0.208 33 L C 2.552 179.417 176.870 -0.009 0.000 1.077 33 L CA 2.961 57.717 54.840 -0.141 0.000 0.747 33 L CB -0.164 41.879 42.059 -0.028 0.000 0.896 33 L HN -0.708 7.234 8.230 -0.338 0.085 0.432 34 K N -2.262 118.230 120.400 0.153 0.000 2.432 34 K HA -0.150 4.541 4.320 0.619 0.000 0.196 34 K C 1.239 177.903 176.600 0.108 0.000 1.038 34 K CA 2.127 58.601 56.287 0.312 0.000 0.986 34 K CB -0.004 32.668 32.500 0.287 0.000 0.782 34 K HN -0.431 7.861 8.250 0.069 0.000 0.485 35 D N -0.676 119.717 120.400 -0.011 0.000 2.856 35 D HA -0.035 4.600 4.640 -0.008 0.000 0.242 35 D C -1.047 175.227 176.300 -0.043 0.000 1.226 35 D CA -1.009 52.971 54.000 -0.033 0.000 0.855 35 D CB -0.995 39.763 40.800 -0.070 0.000 1.065 35 D HN -0.485 7.668 8.370 -0.054 0.185 0.462 36 R N -2.434 118.041 120.500 -0.041 0.000 3.405 36 R HA -0.383 3.896 4.340 -0.102 0.000 0.258 36 R C -0.914 175.333 176.300 -0.089 0.000 1.030 36 R CA 1.602 57.660 56.100 -0.070 0.000 0.691 36 R CB -1.720 28.559 30.300 -0.035 0.000 1.093 36 R HN -0.250 7.901 8.270 -0.007 0.115 0.448 37 D N -3.335 116.995 120.400 -0.116 0.000 2.469 37 D HA 0.113 4.704 4.640 -0.081 0.000 0.240 37 D C -1.397 174.825 176.300 -0.129 0.000 1.087 37 D CA 0.715 54.651 54.000 -0.106 0.000 0.876 37 D CB 2.692 43.431 40.800 -0.102 0.000 1.160 37 D HN -0.112 8.167 8.370 -0.135 0.010 0.497 38 V N -1.928 117.872 119.914 -0.191 0.000 3.012 38 V HA 0.204 4.234 4.120 -0.150 0.000 0.307 38 V C -1.584 174.296 176.094 -0.358 0.000 1.166 38 V CA -1.924 60.255 62.300 -0.201 0.000 0.974 38 V CB 3.651 35.382 31.823 -0.155 0.000 1.040 38 V HN -0.779 7.280 8.190 -0.220 0.000 0.428 39 T N 3.177 117.552 114.554 -0.298 0.000 2.910 39 T HA 0.165 4.113 4.350 -0.670 0.000 0.293 39 T C 0.747 175.248 174.700 -0.330 0.000 1.015 39 T CA -0.019 61.837 62.100 -0.407 0.000 1.094 39 T CB 0.846 69.598 68.868 -0.193 0.000 0.968 39 T HN 0.108 8.239 8.240 -0.183 0.000 0.521 40 F N 5.185 125.139 119.950 0.007 0.000 2.668 40 F HA 0.079 4.616 4.527 0.016 0.000 0.365 40 F C -0.792 174.990 175.800 -0.028 0.000 1.165 40 F CA -1.292 56.709 58.000 0.001 0.000 1.344 40 F CB -2.060 36.944 39.000 0.008 0.000 1.658 40 F HN 0.343 8.199 8.300 -0.739 0.000 0.620 41 S N 0.949 116.693 115.700 0.074 0.000 2.566 41 S HA 0.447 4.922 4.470 0.008 0.000 0.298 41 S C -1.165 173.449 174.600 0.023 0.000 1.083 41 S CA -2.731 55.483 58.200 0.025 0.000 0.978 41 S CB 2.736 65.938 63.200 0.002 0.000 1.073 41 S HN -0.019 8.235 8.310 0.040 0.080 0.491 42 P HA -0.030 4.396 4.420 0.011 0.000 0.234 42 P C -0.405 176.904 177.300 0.016 0.000 1.167 42 P CA 1.626 64.725 63.100 -0.002 0.000 0.763 42 P CB 0.416 32.095 31.700 -0.036 0.000 0.835 43 A N -1.609 121.221 122.820 0.016 0.000 2.070 43 A HA 0.124 4.459 4.320 0.026 0.000 0.202 43 A C 0.818 178.422 177.584 0.033 0.000 1.277 43 A CA 1.894 53.944 52.037 0.022 0.000 0.872 43 A CB -0.449 18.557 19.000 0.011 0.000 0.933 43 A HN -0.106 7.971 8.150 0.009 0.077 0.475 44 T N -0.274 114.296 114.554 0.026 0.000 3.043 44 T HA -0.134 4.397 4.350 0.024 -0.167 0.263 44 T C 0.774 175.509 174.700 0.059 0.000 1.094 44 T CA 3.083 65.196 62.100 0.023 0.000 1.127 44 T CB -0.080 68.778 68.868 -0.016 0.000 0.905 44 T HN -0.133 8.118 8.240 0.018 0.000 0.490 45 I N -0.561 120.063 120.570 0.091 0.000 2.731 45 I HA -0.143 4.140 4.170 0.187 0.000 0.260 45 I C 0.884 177.134 176.117 0.222 0.000 1.138 45 I CA 3.282 64.690 61.300 0.179 0.000 1.461 45 I CB 0.379 38.497 38.000 0.196 0.000 1.128 45 I HN -0.266 7.954 8.210 0.071 0.033 0.438 46 E N 0.120 120.400 120.200 0.134 0.000 2.274 46 E HA -0.317 4.099 4.350 0.110 0.000 0.194 46 E C 1.546 178.221 176.600 0.125 0.000 0.996 46 E CA 3.044 59.510 56.400 0.110 0.000 0.840 46 E CB -1.677 28.061 29.700 0.063 0.000 0.772 46 E HN 0.596 9.015 8.360 0.099 0.000 0.491 47 E N -1.956 118.316 120.200 0.121 0.000 2.208 47 E HA -0.213 4.190 4.350 0.089 0.000 0.193 47 E C 1.455 178.150 176.600 0.160 0.000 0.988 47 E CA 2.452 58.918 56.400 0.109 0.000 0.828 47 E CB -0.492 29.253 29.700 0.075 0.000 0.763 47 E HN -0.425 7.966 8.360 0.111 0.035 0.478 48 E N -1.467 118.881 120.200 0.245 0.000 2.099 48 E HA -0.026 4.493 4.350 0.280 0.000 0.191 48 E C 1.937 178.899 176.600 0.603 0.000 0.962 48 E CA 0.943 57.567 56.400 0.374 0.000 0.826 48 E CB 0.149 30.060 29.700 0.352 0.000 0.788 48 E HN -0.809 7.559 8.360 0.246 0.140 0.461 49 L N 1.637 123.206 121.223 0.576 0.000 2.042 49 L HA -0.224 4.366 4.340 0.417 0.000 0.210 49 L C 1.775 178.806 176.870 0.269 0.000 1.076 49 L CA 2.680 57.704 54.840 0.306 0.000 0.749 49 L CB -0.102 41.876 42.059 -0.135 0.000 0.893 49 L HN 0.037 8.580 8.230 0.522 0.000 0.432 50 I N -1.805 118.882 120.570 0.194 0.000 2.194 50 I HA -0.609 3.620 4.170 0.099 0.000 0.246 50 I C 0.802 176.999 176.117 0.133 0.000 1.093 50 I CA 4.031 65.409 61.300 0.129 0.000 1.355 50 I CB -0.122 37.934 38.000 0.093 0.000 1.046 50 I HN -0.472 7.845 8.210 0.192 0.008 0.413 51 K N -1.133 119.360 120.400 0.155 0.000 2.057 51 K HA -0.348 3.986 4.320 0.024 0.000 0.207 51 K C 2.852 179.465 176.600 0.022 0.000 1.049 51 K CA 3.306 59.625 56.287 0.053 0.000 0.931 51 K CB -0.486 32.010 32.500 -0.007 0.000 0.714 51 K HN -0.736 7.542 8.250 0.204 0.095 0.440 52 F N -2.351 117.669 119.950 0.116 0.000 2.171 52 F HA -0.213 4.348 4.527 0.056 0.000 0.300 52 F C 1.424 177.211 175.800 -0.022 0.000 1.090 52 F CA 3.695 61.742 58.000 0.079 0.000 1.293 52 F CB -0.182 38.960 39.000 0.236 0.000 1.013 52 F HN -0.718 7.800 8.300 0.504 0.084 0.486 53 c N -0.694 118.016 118.600 0.184 0.000 2.473 53 c HA -0.246 4.365 4.570 0.069 0.000 0.279 53 c C 2.558 176.679 174.090 0.053 0.000 1.250 53 c CA 1.048 57.433 56.329 0.093 0.000 1.713 53 c CB -0.512 42.052 42.510 0.089 0.000 2.066 53 c HN -0.054 8.208 8.230 0.229 0.105 0.474 54 R N -0.499 120.029 120.500 0.046 0.000 2.148 54 R HA -0.175 4.183 4.340 0.029 0.000 0.227 54 R C 1.472 177.773 176.300 0.002 0.000 1.103 54 R CA 2.407 58.521 56.100 0.024 0.000 0.983 54 R CB -0.053 30.258 30.300 0.019 0.000 0.874 54 R HN -0.160 8.146 8.270 0.060 0.000 0.451 55 E N -2.683 117.507 120.200 -0.016 0.000 2.496 55 E HA 0.047 4.376 4.350 -0.036 0.000 0.200 55 E C -0.970 175.603 176.600 -0.045 0.000 1.016 55 E CA -0.969 55.402 56.400 -0.049 0.000 0.962 55 E CB 0.385 30.020 29.700 -0.108 0.000 1.071 55 E HN -0.426 7.812 8.360 -0.004 0.120 0.457 56 A N 0.039 122.844 122.820 -0.024 0.000 2.287 56 A HA 0.036 4.300 4.320 -0.062 0.018 0.273 56 A C -0.665 176.901 177.584 -0.030 0.000 1.091 56 A CA 0.076 52.086 52.037 -0.046 0.000 0.817 56 A CB 1.392 20.354 19.000 -0.064 0.000 1.069 56 A HN -0.634 7.327 8.150 -0.007 0.185 0.492 57 R N 0.895 121.374 120.500 -0.034 0.000 2.531 57 R HA 0.158 4.494 4.340 -0.006 0.000 0.293 57 R C -0.009 176.287 176.300 -0.007 0.000 1.124 57 R CA -0.349 55.743 56.100 -0.013 0.000 0.945 57 R CB 1.638 31.934 30.300 -0.007 0.000 1.195 57 R HN 0.403 8.638 8.270 -0.058 0.000 0.433 58 G N 5.268 114.070 108.800 0.002 0.000 2.496 58 G HA2 -0.366 3.602 3.960 0.013 0.000 0.243 58 G HA3 -0.366 3.603 3.960 0.016 0.000 0.243 58 G C 0.425 175.335 174.900 0.017 0.000 1.176 58 G CA 0.199 45.306 45.100 0.012 0.000 0.940 58 G HN 0.341 8.632 8.290 0.002 0.000 0.573 59 K N 3.844 124.263 120.400 0.031 0.000 2.281 59 K HA -0.328 4.027 4.320 0.059 0.000 0.203 59 K C 0.594 177.228 176.600 0.056 0.000 1.046 59 K CA 2.350 58.670 56.287 0.055 0.000 0.938 59 K CB -0.554 31.989 32.500 0.071 0.000 0.737 59 K HN 0.378 8.648 8.250 0.033 0.000 0.458 60 E N -1.389 118.808 120.200 -0.005 0.000 2.347 60 E HA -0.300 3.988 4.350 -0.103 0.000 0.196 60 E C 0.888 177.433 176.600 -0.092 0.000 1.008 60 E CA 2.126 58.446 56.400 -0.133 0.000 0.852 60 E CB 0.073 29.610 29.700 -0.273 0.000 0.783 60 E HN -0.328 7.982 8.360 -0.007 0.046 0.505 61 N N -0.337 118.356 118.700 -0.012 0.000 2.439 61 N HA -0.039 4.715 4.740 0.023 0.000 0.176 61 N C 1.432 176.992 175.510 0.083 0.000 1.029 61 N CA 2.361 55.428 53.050 0.028 0.000 0.886 61 N CB 0.784 39.281 38.487 0.018 0.000 1.057 61 N HN 0.084 8.277 8.380 -0.003 0.185 0.437 62 R N 0.325 120.869 120.500 0.073 0.000 2.189 62 R HA -0.222 4.143 4.340 0.043 0.000 0.223 62 R C 2.220 178.647 176.300 0.211 0.000 1.092 62 R CA 2.315 58.472 56.100 0.095 0.000 0.989 62 R CB -0.849 29.492 30.300 0.068 0.000 0.876 62 R HN -0.488 7.813 8.270 0.051 0.000 0.457 63 L N -1.094 120.251 121.223 0.202 0.000 2.007 63 L HA -0.280 4.223 4.340 0.272 0.000 0.205 63 L C 1.009 178.020 176.870 0.236 0.000 1.073 63 L CA 3.178 58.162 54.840 0.241 0.000 0.744 63 L CB -0.419 41.796 42.059 0.259 0.000 0.898 63 L HN -0.547 7.729 8.230 0.153 0.046 0.435 64 c N -1.047 117.668 118.600 0.192 0.000 2.403 64 c HA -0.382 4.261 4.570 0.121 0.000 0.282 64 c C 1.863 176.042 174.090 0.148 0.000 1.297 64 c CA 3.332 59.749 56.329 0.146 0.000 1.785 64 c CB -2.097 40.481 42.510 0.115 0.000 1.963 64 c HN -0.231 8.103 8.230 0.174 0.000 0.507 65 Y N -0.195 120.143 120.300 0.063 0.000 2.314 65 Y HA -0.314 4.242 4.550 0.011 0.000 0.293 65 Y C 0.935 176.851 175.900 0.026 0.000 1.129 65 Y CA 3.122 61.232 58.100 0.017 0.000 1.201 65 Y CB 0.133 38.575 38.460 -0.030 0.000 0.999 65 Y HN -0.529 7.898 8.280 0.296 0.030 0.541 66 Y N -2.775 117.657 120.300 0.221 0.000 2.397 66 Y HA -0.135 4.517 4.550 0.171 0.000 0.292 66 Y C 0.814 176.743 175.900 0.050 0.000 1.115 66 Y CA 2.092 60.278 58.100 0.144 0.000 1.208 66 Y CB 0.905 39.446 38.460 0.135 0.000 1.046 66 Y HN -0.495 7.880 8.280 0.401 0.145 0.552 67 I N -4.544 116.155 120.570 0.215 0.000 3.030 67 I HA -0.091 4.137 4.170 0.098 0.000 0.270 67 I C 0.002 176.147 176.117 0.047 0.000 1.211 67 I CA 1.492 62.853 61.300 0.103 0.000 1.479 67 I CB 0.840 38.879 38.000 0.064 0.000 1.105 67 I HN -0.222 8.122 8.210 0.224 0.000 0.447 68 G N -0.676 108.132 108.800 0.015 0.000 2.462 68 G HA2 -0.309 3.589 3.960 -0.104 0.000 0.283 68 G HA3 -0.309 3.624 3.960 -0.045 0.000 0.283 68 G C -1.030 173.857 174.900 -0.022 0.000 1.043 68 G CA 0.273 45.346 45.100 -0.044 0.000 1.300 68 G HN -0.353 7.838 8.290 0.034 0.119 0.518 69 A N 0.650 123.463 122.820 -0.011 0.000 2.192 69 A HA 0.258 4.578 4.320 -0.001 0.000 0.208 69 A C -0.770 176.815 177.584 0.002 0.000 1.220 69 A CA -0.256 51.781 52.037 0.001 0.000 0.900 69 A CB 1.786 20.794 19.000 0.013 0.000 0.937 69 A HN -0.406 7.738 8.150 -0.010 0.000 0.487 70 T N -1.896 112.653 114.554 -0.009 0.000 2.912 70 T HA 0.175 4.527 4.350 0.003 0.000 0.288 70 T C 0.352 175.034 174.700 -0.030 0.000 1.030 70 T CA -2.199 59.898 62.100 -0.006 0.000 1.020 70 T CB 1.707 70.582 68.868 0.012 0.000 1.056 70 T HN -0.532 7.695 8.240 -0.022 0.000 0.480 71 D N 5.084 125.472 120.400 -0.019 0.000 2.312 71 D HA -0.043 4.829 4.640 -0.039 -0.256 0.211 71 D C 0.360 176.641 176.300 -0.031 0.000 0.964 71 D CA 1.483 55.467 54.000 -0.027 0.000 0.877 71 D CB 0.124 40.916 40.800 -0.014 0.000 0.924 71 D HN 0.439 8.805 8.370 -0.007 0.000 0.515 72 D N -1.059 119.331 120.400 -0.017 0.000 2.336 72 D HA 0.150 4.789 4.640 -0.001 0.000 0.228 72 D C -0.749 175.551 176.300 0.001 0.000 1.120 72 D CA -0.276 53.724 54.000 0.001 0.000 0.839 72 D CB 0.047 40.861 40.800 0.022 0.000 0.932 72 D HN -0.602 7.715 8.370 -0.009 0.048 0.509 73 A N -1.606 121.159 122.820 -0.091 0.000 2.182 73 A HA 0.373 4.646 4.320 -0.077 0.000 0.222 73 A C -0.863 176.358 177.584 -0.605 0.000 1.904 73 A CA 0.312 52.178 52.037 -0.285 0.000 0.808 73 A CB 1.835 20.665 19.000 -0.284 0.000 1.404 73 A HN -0.556 7.435 8.150 -0.096 0.102 0.587 74 A N -4.314 118.221 122.820 -0.474 0.000 2.701 74 A HA 0.218 4.387 4.320 -0.252 0.000 0.197 74 A C -1.194 176.269 177.584 -0.203 0.000 1.464 74 A CA 0.220 52.031 52.037 -0.376 0.000 1.393 74 A CB 0.939 19.589 19.000 -0.584 0.000 1.108 74 A HN 0.081 8.028 8.150 -0.340 0.000 0.570 75 T N -0.536 113.931 114.554 -0.146 0.000 2.661 75 T HA 0.163 4.473 4.350 -0.068 0.000 0.305 75 T C -2.259 172.407 174.700 -0.057 0.000 1.441 75 T CA -0.306 61.744 62.100 -0.083 0.000 0.999 75 T CB 1.778 70.603 68.868 -0.071 0.000 1.650 75 T HN -0.481 7.668 8.240 -0.152 0.000 0.489 76 K N 2.209 122.587 120.400 -0.036 0.000 2.860 76 K HA 0.258 4.684 4.320 -0.024 -0.120 0.204 76 K C -1.764 174.827 176.600 -0.014 0.000 1.127 76 K CA -0.296 55.978 56.287 -0.023 0.000 1.050 76 K CB 0.238 32.727 32.500 -0.018 0.000 0.745 76 K HN 0.081 8.312 8.250 -0.032 0.000 0.459 77 I N -2.561 118.000 120.570 -0.015 0.000 2.753 77 I HA 0.059 4.227 4.170 -0.003 0.000 0.291 77 I C -1.940 174.174 176.117 -0.006 0.000 1.425 77 I CA 0.092 61.388 61.300 -0.007 0.000 1.039 77 I CB 2.329 40.327 38.000 -0.003 0.000 1.349 77 I HN -0.608 7.589 8.210 -0.023 0.000 0.430 78 I N 7.830 128.400 120.570 0.001 0.000 3.956 78 I HA 0.342 4.703 4.170 -0.001 -0.192 0.333 78 I C 0.348 176.468 176.117 0.004 0.000 1.302 78 I CA -0.594 60.708 61.300 0.003 0.000 1.122 78 I CB 0.383 38.389 38.000 0.010 0.000 1.013 78 I HN 0.160 8.372 8.210 0.003 0.000 0.405 79 N N 1.954 120.657 118.700 0.005 0.000 2.348 79 N HA -0.307 4.436 4.740 0.005 0.000 0.185 79 N C 1.619 177.134 175.510 0.008 0.000 1.019 79 N CA 2.774 55.827 53.050 0.006 0.000 0.880 79 N CB -0.889 37.602 38.487 0.008 0.000 0.965 79 N HN 0.274 8.598 8.380 0.004 0.058 0.437 80 E N -1.392 118.812 120.200 0.006 0.000 2.267 80 E HA -0.244 4.113 4.350 0.011 0.000 0.197 80 E C 0.842 177.443 176.600 0.003 0.000 0.998 80 E CA 2.343 58.748 56.400 0.007 0.000 0.830 80 E CB -0.198 29.506 29.700 0.007 0.000 0.751 80 E HN 0.037 8.351 8.360 0.004 0.048 0.491 81 V N -5.384 114.529 119.914 -0.002 0.000 3.330 81 V HA 0.160 4.272 4.120 -0.012 0.000 0.309 81 V C -1.006 175.089 176.094 0.001 0.000 1.481 81 V CA -1.132 61.161 62.300 -0.011 0.000 1.068 81 V CB 0.352 32.153 31.823 -0.036 0.000 0.935 81 V HN -0.187 7.838 8.190 -0.001 0.165 0.453 82 S N -0.656 115.047 115.700 0.005 0.000 2.807 82 S HA 0.099 4.582 4.470 0.023 0.000 0.247 82 S C 0.738 175.325 174.600 -0.022 0.000 1.078 82 S CA 1.206 59.409 58.200 0.006 0.000 0.867 82 S CB 1.075 64.281 63.200 0.010 0.000 0.797 82 S HN -0.223 7.929 8.310 0.004 0.160 0.515 83 K N 2.727 123.117 120.400 -0.017 0.000 2.001 83 K HA -0.224 4.044 4.320 -0.088 0.000 0.214 83 K C -0.656 175.937 176.600 -0.012 0.000 1.050 83 K CA 4.687 60.958 56.287 -0.026 0.000 0.934 83 K CB -1.482 31.040 32.500 0.036 0.000 0.718 83 K HN -0.033 8.142 8.250 -0.002 0.074 0.443 84 P HA -0.075 4.460 4.420 0.192 0.000 0.216 84 P C 1.861 179.177 177.300 0.027 0.000 1.153 84 P CA 1.974 65.126 63.100 0.086 0.000 0.844 84 P CB -0.221 31.509 31.700 0.050 0.000 0.787 85 L N -1.226 119.999 121.223 0.003 0.000 2.187 85 L HA -0.205 4.324 4.340 0.006 -0.186 0.213 85 L C 1.726 178.584 176.870 -0.018 0.000 1.100 85 L CA 2.490 57.335 54.840 0.008 0.000 0.765 85 L CB -0.511 41.575 42.059 0.044 0.000 0.904 85 L HN -0.018 8.215 8.230 0.005 0.000 0.437 86 A N -3.871 118.895 122.820 -0.090 0.000 2.132 86 A HA -0.024 4.253 4.320 -0.071 0.000 0.213 86 A C 0.029 177.394 177.584 -0.364 0.000 1.154 86 A CA 0.989 52.919 52.037 -0.178 0.000 0.753 86 A CB -0.405 18.467 19.000 -0.213 0.000 0.826 86 A HN -0.268 7.692 8.150 -0.097 0.131 0.469 87 H N -1.037 117.901 119.070 -0.221 0.000 2.660 87 H HA 0.064 4.333 4.556 -0.477 0.000 0.310 87 H C -1.523 173.631 175.328 -0.291 0.000 1.080 87 H CA -0.610 55.253 56.048 -0.309 0.000 1.145 87 H CB -1.009 28.690 29.762 -0.105 0.000 1.432 87 H HN -0.340 7.682 8.280 -0.104 0.195 0.542 88 H N -5.242 113.851 119.070 0.039 0.000 2.904 88 H HA -0.348 4.147 4.556 -0.102 0.000 0.333 88 H C -1.283 174.023 175.328 -0.036 0.000 1.271 88 H CA 1.045 57.070 56.048 -0.038 0.000 1.183 88 H CB -3.355 26.385 29.762 -0.036 0.000 1.519 88 H HN 0.237 8.187 8.280 -0.372 0.107 0.441 89 I N -0.657 119.926 120.570 0.022 0.000 2.871 89 I HA 0.197 4.358 4.170 -0.016 0.000 0.284 89 I C -2.314 173.765 176.117 -0.062 0.000 1.390 89 I CA -3.051 58.242 61.300 -0.012 0.000 0.958 89 I CB 1.478 39.481 38.000 0.006 0.000 1.618 89 I HN -0.643 7.563 8.210 -0.007 0.000 0.595 90 P HA 0.071 4.400 4.420 -0.152 0.000 0.268 90 P C -0.521 176.582 177.300 -0.328 0.000 1.282 90 P CA -0.435 62.522 63.100 -0.240 0.000 0.880 90 P CB -0.025 31.471 31.700 -0.339 0.000 0.971 91 V N 2.966 122.741 119.914 -0.232 0.000 4.075 91 V HA -0.403 3.640 4.120 -0.128 0.000 0.218 91 V C -0.654 175.342 176.094 -0.163 0.000 0.527 91 V CA 1.167 63.350 62.300 -0.196 0.000 0.911 91 V CB -0.597 31.077 31.823 -0.248 0.000 0.963 91 V HN 0.235 8.338 8.190 -0.146 0.000 1.147 92 E N -2.430 117.692 120.200 -0.130 0.000 2.389 92 E HA -0.036 4.401 4.350 -0.102 -0.148 0.199 92 E C 0.074 176.635 176.600 -0.065 0.000 0.978 92 E CA 0.987 57.330 56.400 -0.097 0.000 0.912 92 E CB 0.867 30.515 29.700 -0.086 0.000 0.907 92 E HN -0.524 7.735 8.360 -0.121 0.029 0.494 93 K N -0.896 119.471 120.400 -0.056 0.000 2.354 93 K HA -0.027 4.341 4.320 -0.037 -0.070 0.194 93 K C 1.981 178.555 176.600 -0.043 0.000 1.038 93 K CA 1.713 57.977 56.287 -0.039 0.000 1.052 93 K CB -0.255 32.231 32.500 -0.023 0.000 0.861 93 K HN -0.193 8.020 8.250 -0.061 0.000 0.535 94 I N -3.600 116.938 120.570 -0.053 0.000 2.300 94 I HA -0.412 3.733 4.170 -0.042 0.000 0.252 94 I C 0.098 176.179 176.117 -0.060 0.000 1.119 94 I CA 2.468 63.736 61.300 -0.053 0.000 1.384 94 I CB -0.846 37.117 38.000 -0.061 0.000 1.062 94 I HN 0.437 8.609 8.210 -0.063 0.000 0.426 95 c N -9.748 108.815 118.600 -0.061 0.000 4.419 95 c HA 0.137 4.662 4.570 -0.075 0.000 0.519 95 c C 1.070 175.127 174.090 -0.054 0.000 1.072 95 c CA -0.809 55.479 56.329 -0.067 0.000 2.499 95 c CB 0.007 42.472 42.510 -0.075 0.000 3.377 95 c HN -0.389 7.779 8.230 -0.059 0.027 0.409 96 E N 3.089 123.258 120.200 -0.051 0.000 2.086 96 E HA -0.413 3.912 4.350 -0.041 0.000 0.200 96 E C 1.267 177.844 176.600 -0.038 0.000 1.012 96 E CA 3.608 59.981 56.400 -0.044 0.000 0.812 96 E CB -0.408 29.263 29.700 -0.049 0.000 0.743 96 E HN 0.328 8.654 8.360 -0.056 0.000 0.453 97 K N -3.405 116.972 120.400 -0.038 0.000 2.128 97 K HA 0.000 4.303 4.320 -0.028 0.000 0.202 97 K C 2.055 178.638 176.600 -0.028 0.000 1.050 97 K CA 1.387 57.656 56.287 -0.030 0.000 0.966 97 K CB 0.213 32.697 32.500 -0.028 0.000 0.759 97 K HN -0.533 7.690 8.250 -0.042 0.001 0.454 98 L N 1.174 122.377 121.223 -0.032 0.000 2.189 98 L HA -0.347 3.980 4.340 -0.022 0.000 0.214 98 L C 1.320 178.171 176.870 -0.032 0.000 1.097 98 L CA 2.837 57.659 54.840 -0.030 0.000 0.764 98 L CB -0.877 41.158 42.059 -0.039 0.000 0.900 98 L HN -0.505 7.703 8.230 -0.036 0.000 0.436 99 K N -1.404 118.975 120.400 -0.036 0.000 2.173 99 K HA -0.368 4.066 4.320 -0.038 -0.137 0.207 99 K C 1.252 177.839 176.600 -0.022 0.000 1.046 99 K CA 2.486 58.753 56.287 -0.032 0.000 0.929 99 K CB -0.543 31.938 32.500 -0.031 0.000 0.720 99 K HN 0.032 8.130 8.250 -0.039 0.129 0.453 100 K N -3.525 116.863 120.400 -0.020 0.000 2.160 100 K HA -0.239 4.073 4.320 -0.014 0.000 0.206 100 K C 1.812 178.405 176.600 -0.012 0.000 1.047 100 K CA 2.268 58.546 56.287 -0.015 0.000 0.930 100 K CB 0.220 32.711 32.500 -0.015 0.000 0.720 100 K HN -0.366 7.731 8.250 -0.022 0.140 0.450 101 K N -4.565 115.828 120.400 -0.011 0.000 2.286 101 K HA 0.058 4.375 4.320 -0.004 0.000 0.203 101 K C -0.048 176.549 176.600 -0.004 0.000 1.078 101 K CA 0.704 56.988 56.287 -0.005 0.000 0.957 101 K CB 1.977 34.476 32.500 -0.002 0.000 1.018 101 K HN -0.192 7.898 8.250 -0.015 0.152 0.484 102 D N -0.836 119.558 120.400 -0.011 0.000 2.440 102 D HA 0.319 4.958 4.640 -0.002 0.000 0.252 102 D C 0.002 176.282 176.300 -0.033 0.000 1.180 102 D CA -0.600 53.392 54.000 -0.013 0.000 0.894 102 D CB 1.313 42.108 40.800 -0.007 0.000 1.111 102 D HN -0.148 8.212 8.370 -0.017 0.000 0.544 103 S N 4.525 120.211 115.700 -0.022 0.000 2.470 103 S HA -0.054 4.394 4.470 -0.036 0.000 0.225 103 S C 1.402 175.983 174.600 -0.031 0.000 1.006 103 S CA 1.796 59.980 58.200 -0.027 0.000 0.934 103 S CB 0.468 63.660 63.200 -0.013 0.000 0.778 103 S HN 0.545 8.848 8.310 -0.011 0.000 0.517 104 Q N -0.004 119.784 119.800 -0.020 0.000 2.437 104 Q HA -0.208 4.137 4.340 0.008 0.000 0.210 104 Q C 0.579 176.533 176.000 -0.077 0.000 0.972 104 Q CA 1.811 57.609 55.803 -0.008 0.000 0.903 104 Q CB -0.739 28.025 28.738 0.042 0.000 0.967 104 Q HN 0.025 8.256 8.270 -0.009 0.034 0.486 105 I N -1.953 118.521 120.570 -0.160 0.000 2.208 105 I HA -0.415 3.374 4.170 -0.636 0.000 0.245 105 I C 0.230 176.205 176.117 -0.237 0.000 1.097 105 I CA 2.617 63.710 61.300 -0.345 0.000 1.363 105 I CB 0.061 37.882 38.000 -0.299 0.000 1.051 105 I HN -0.680 7.396 8.210 -0.116 0.064 0.413 106 c N -1.708 116.819 118.600 -0.122 0.000 2.739 106 c HA -0.201 4.324 4.570 -0.074 0.000 0.285 106 c C 2.021 176.090 174.090 -0.035 0.000 1.301 106 c CA 1.803 58.091 56.329 -0.070 0.000 1.700 106 c CB -0.792 41.689 42.510 -0.048 0.000 2.147 106 c HN -0.680 7.481 8.230 -0.102 0.008 0.510 107 E N 0.180 120.368 120.200 -0.019 0.000 2.013 107 E HA -0.338 4.015 4.350 0.005 0.000 0.202 107 E C 0.423 177.034 176.600 0.019 0.000 1.018 107 E CA 2.519 58.921 56.400 0.004 0.000 0.834 107 E CB 0.161 29.869 29.700 0.013 0.000 0.770 107 E HN -0.226 8.120 8.360 -0.024 0.000 0.459 108 L N -5.315 115.926 121.223 0.030 0.000 3.865 108 L HA -0.326 4.098 4.340 0.088 -0.032 0.408 108 L C -1.088 175.825 176.870 0.072 0.000 1.209 108 L CA 0.616 55.498 54.840 0.069 0.000 0.940 108 L CB -1.056 41.054 42.059 0.085 0.000 1.971 108 L HN 0.110 8.287 8.230 0.020 0.065 0.899 109 K N -2.370 118.068 120.400 0.064 0.000 1.980 109 K HA -0.209 4.118 4.320 0.011 0.000 0.208 109 K C 0.493 177.123 176.600 0.050 0.000 1.043 109 K CA 2.160 58.470 56.287 0.039 0.000 0.938 109 K CB 0.124 32.645 32.500 0.034 0.000 0.724 109 K HN -0.281 7.984 8.250 0.063 0.024 0.438 110 Y N -2.202 118.111 120.300 0.022 0.000 2.645 110 Y HA 0.047 4.608 4.550 0.019 0.000 0.307 110 Y C -1.289 174.631 175.900 0.034 0.000 1.151 110 Y CA -2.820 55.294 58.100 0.022 0.000 1.291 110 Y CB -0.725 37.744 38.460 0.016 0.000 1.135 110 Y HN -0.385 8.026 8.280 0.217 0.000 0.523 111 D N -0.631 119.900 120.400 0.217 0.000 2.319 111 D HA -0.237 4.504 4.640 0.169 0.000 0.235 111 D C 0.240 176.642 176.300 0.171 0.000 1.304 111 D CA 0.427 54.535 54.000 0.180 0.000 0.894 111 D CB 0.784 41.690 40.800 0.177 0.000 1.183 111 D HN -0.786 7.480 8.370 0.166 0.203 0.472 112 K N -0.086 120.396 120.400 0.137 0.000 2.111 112 K HA -0.114 4.273 4.320 0.112 0.000 0.249 112 K C -0.809 175.836 176.600 0.076 0.000 1.157 112 K CA 0.008 56.357 56.287 0.103 0.000 1.048 112 K CB -1.506 31.044 32.500 0.082 0.000 1.498 112 K HN 0.267 8.606 8.250 0.148 0.000 0.344 113 Q N 1.288 121.133 119.800 0.074 0.000 2.221 113 Q HA 0.045 4.400 4.340 0.025 0.000 0.242 113 Q C -0.162 175.857 176.000 0.031 0.000 0.940 113 Q CA -0.842 54.985 55.803 0.040 0.000 0.896 113 Q CB 1.308 30.063 28.738 0.029 0.000 1.226 113 Q HN -0.512 7.788 8.270 0.099 0.030 0.463 114 I N 0.228 120.808 120.570 0.015 0.000 2.533 114 I HA -0.009 4.179 4.170 0.030 0.000 0.284 114 I C -0.579 175.545 176.117 0.012 0.000 1.109 114 I CA 0.033 61.345 61.300 0.020 0.000 1.412 114 I CB 0.857 38.871 38.000 0.023 0.000 1.396 114 I HN 0.145 8.357 8.210 0.004 0.000 0.543 115 D N 10.696 131.107 120.400 0.018 0.000 2.558 115 D HA 0.013 4.649 4.640 -0.006 0.000 0.221 115 D C -1.124 175.169 176.300 -0.012 0.000 1.143 115 D CA 1.361 55.364 54.000 0.004 0.000 1.010 115 D CB -1.084 39.726 40.800 0.016 0.000 1.068 115 D HN 0.362 8.749 8.370 0.030 0.000 0.511 116 L N 3.313 124.511 121.223 -0.042 0.000 2.598 116 L HA 0.209 4.494 4.340 -0.092 0.000 0.205 116 L C -1.264 175.512 176.870 -0.158 0.000 1.054 116 L CA 0.992 55.773 54.840 -0.098 0.000 0.934 116 L CB 2.035 44.044 42.059 -0.084 0.000 1.704 116 L HN -0.403 7.766 8.230 -0.042 0.036 0.491 117 S N -2.667 112.951 115.700 -0.137 0.000 2.801 117 S HA 0.150 4.516 4.470 -0.173 0.000 0.312 117 S C 0.793 175.333 174.600 -0.101 0.000 1.112 117 S CA -1.855 56.256 58.200 -0.148 0.000 0.943 117 S CB 2.695 65.794 63.200 -0.168 0.000 1.269 117 S HN -0.938 7.562 8.310 -0.100 -0.249 0.558 118 T N -1.832 112.664 114.554 -0.096 0.000 2.814 118 T HA -0.062 4.246 4.350 -0.071 0.000 0.254 118 T C 0.757 175.420 174.700 -0.062 0.000 1.037 118 T CA 1.785 63.840 62.100 -0.075 0.000 1.143 118 T CB 0.267 69.092 68.868 -0.072 0.000 0.866 118 T HN 0.364 8.538 8.240 -0.110 0.000 0.431 119 V N -1.089 118.789 119.914 -0.059 0.000 2.305 119 V HA 0.332 4.429 4.120 -0.039 0.000 0.275 119 V C -1.836 174.233 176.094 -0.041 0.000 1.020 119 V CA -1.460 60.814 62.300 -0.044 0.000 0.811 119 V CB 1.380 33.182 31.823 -0.035 0.000 1.031 119 V HN -0.730 7.418 8.190 -0.069 0.000 0.439 120 D N 6.373 126.751 120.400 -0.037 0.000 2.431 120 D HA 0.099 4.719 4.640 -0.033 0.000 0.235 120 D C 0.553 176.836 176.300 -0.029 0.000 0.980 120 D CA 2.684 56.664 54.000 -0.032 0.000 0.912 120 D CB 0.868 41.650 40.800 -0.029 0.000 1.056 120 D HN 0.331 8.680 8.370 -0.035 0.000 0.494 121 L N -3.028 118.181 121.223 -0.024 0.000 2.672 121 L HA 0.033 4.351 4.340 -0.037 0.000 0.236 121 L C 0.366 177.237 176.870 0.002 0.000 1.092 121 L CA 0.865 55.692 54.840 -0.021 0.000 0.887 121 L CB 0.492 42.539 42.059 -0.020 0.000 1.168 121 L HN -0.090 8.128 8.230 -0.020 0.000 0.502 122 K N -0.354 120.045 120.400 -0.001 0.000 1.992 122 K HA -0.254 4.077 4.320 0.018 0.000 0.210 122 K C 0.804 177.407 176.600 0.005 0.000 1.036 122 K CA 2.426 58.716 56.287 0.005 0.000 0.946 122 K CB 0.062 32.557 32.500 -0.008 0.000 0.742 122 K HN -0.078 8.166 8.250 -0.010 0.000 0.442 123 K N 0.067 120.464 120.400 -0.004 0.000 2.363 123 K HA 0.030 4.355 4.320 0.008 0.000 0.240 123 K C -1.207 175.393 176.600 0.001 0.000 1.169 123 K CA -1.132 55.155 56.287 0.000 0.000 1.131 123 K CB -1.189 31.308 32.500 -0.005 0.000 1.771 123 K HN -0.311 7.932 8.250 -0.012 0.000 0.380 124 L N 5.827 127.053 121.223 0.006 0.000 2.451 124 L HA -0.135 4.205 4.340 0.000 0.000 0.272 124 L C -1.698 175.182 176.870 0.016 0.000 1.258 124 L CA 0.604 55.447 54.840 0.006 0.000 1.132 124 L CB -0.808 41.252 42.059 0.002 0.000 1.361 124 L HN -0.190 8.005 8.230 0.010 0.041 0.438 125 R N 3.006 123.518 120.500 0.020 0.000 3.132 125 R HA 0.207 4.568 4.340 0.035 0.000 0.257 125 R C 0.037 176.367 176.300 0.049 0.000 1.203 125 R CA -0.730 55.389 56.100 0.033 0.000 1.008 125 R CB 3.098 33.415 30.300 0.028 0.000 1.378 125 R HN -0.407 7.848 8.270 0.013 0.024 0.448 126 V N 1.218 121.171 119.914 0.064 0.000 2.636 126 V HA -0.514 3.704 4.120 0.163 0.000 0.258 126 V C 1.362 177.508 176.094 0.086 0.000 1.092 126 V CA 3.797 66.163 62.300 0.110 0.000 1.110 126 V CB -0.285 31.597 31.823 0.098 0.000 0.685 126 V HN 0.447 8.668 8.190 0.052 0.000 0.481 127 K N -1.045 119.376 120.400 0.035 0.000 2.031 127 K HA -0.286 4.030 4.320 -0.006 0.000 0.205 127 K C 1.946 178.525 176.600 -0.035 0.000 1.049 127 K CA 3.199 59.484 56.287 -0.003 0.000 0.939 127 K CB -0.441 32.054 32.500 -0.009 0.000 0.717 127 K HN 0.040 8.263 8.250 0.033 0.047 0.438 128 E N -0.674 119.514 120.200 -0.020 0.000 2.267 128 E HA -0.201 4.264 4.350 -0.053 -0.147 0.197 128 E C 2.640 179.209 176.600 -0.051 0.000 0.998 128 E CA 2.510 58.889 56.400 -0.035 0.000 0.830 128 E CB -1.026 28.666 29.700 -0.013 0.000 0.751 128 E HN -0.433 7.851 8.360 -0.002 0.075 0.491 129 L N -1.806 119.393 121.223 -0.041 0.000 2.470 129 L HA 0.004 4.299 4.340 -0.075 0.000 0.219 129 L C 1.613 178.275 176.870 -0.347 0.000 1.071 129 L CA 1.529 56.311 54.840 -0.097 0.000 0.850 129 L CB 0.369 42.477 42.059 0.083 0.000 1.040 129 L HN -0.571 7.502 8.230 -0.003 0.155 0.475 130 K N -0.915 119.332 120.400 -0.255 0.000 2.365 130 K HA -0.159 3.802 4.320 -0.598 0.000 0.197 130 K C 1.916 178.367 176.600 -0.248 0.000 1.042 130 K CA 2.643 58.744 56.287 -0.310 0.000 0.987 130 K CB -0.088 32.363 32.500 -0.082 0.000 0.779 130 K HN -0.260 7.811 8.250 -0.106 0.115 0.484 131 K N -1.900 118.374 120.400 -0.211 0.000 2.214 131 K HA 0.011 4.209 4.320 -0.202 0.000 0.201 131 K C 1.721 178.138 176.600 -0.306 0.000 1.049 131 K CA 1.999 58.159 56.287 -0.213 0.000 0.978 131 K CB 0.893 33.300 32.500 -0.155 0.000 0.842 131 K HN -0.063 8.035 8.250 -0.181 0.043 0.474 132 I N -0.851 119.537 120.570 -0.303 0.000 2.546 132 I HA -0.289 3.711 4.170 -0.539 -0.153 0.255 132 I C 1.916 177.627 176.117 -0.678 0.000 1.163 132 I CA 2.985 64.027 61.300 -0.430 0.000 1.457 132 I CB 0.331 38.232 38.000 -0.166 0.000 1.092 132 I HN -0.758 7.316 8.210 -0.226 0.000 0.434 133 L N -0.797 120.181 121.223 -0.408 0.000 2.072 133 L HA -0.310 4.031 4.340 0.002 0.000 0.205 133 L C 0.773 177.428 176.870 -0.358 0.000 1.079 133 L CA 3.402 58.071 54.840 -0.286 0.000 0.752 133 L CB -0.351 41.503 42.059 -0.342 0.000 0.906 133 L HN -0.634 7.363 8.230 -0.350 0.022 0.436 134 D N -2.878 117.306 120.400 -0.361 0.000 2.218 134 D HA -0.325 4.195 4.640 -0.200 0.000 0.204 134 D C 1.238 177.328 176.300 -0.350 0.000 0.976 134 D CA 3.135 56.968 54.000 -0.279 0.000 0.853 134 D CB -0.265 40.401 40.800 -0.223 0.000 0.939 134 D HN -0.179 7.973 8.370 -0.363 0.000 0.481 135 D N -0.827 119.218 120.400 -0.592 0.000 2.178 135 D HA -0.199 4.181 4.640 -0.433 0.000 0.202 135 D C 1.418 177.355 176.300 -0.605 0.000 0.974 135 D CA 2.334 55.925 54.000 -0.682 0.000 0.841 135 D CB -0.076 40.115 40.800 -1.015 0.000 0.953 135 D HN -0.703 7.112 8.370 -0.694 0.139 0.478 136 W N -2.751 118.311 121.300 -0.396 0.000 2.576 136 W HA -0.063 4.040 4.660 -0.928 0.000 0.270 136 W C 0.113 176.371 176.519 -0.435 0.000 1.255 136 W CA 0.197 57.092 57.345 -0.749 0.000 1.314 136 W CB 0.769 29.595 29.460 -1.057 0.000 1.101 136 W HN -0.799 6.706 8.180 -0.907 0.131 0.595 137 G N -0.533 108.217 108.800 -0.084 0.000 3.129 137 G HA2 -0.382 3.548 3.960 -0.050 0.000 0.385 137 G HA3 -0.382 3.576 3.960 -0.004 0.000 0.385 137 G C -2.161 172.756 174.900 0.029 0.000 1.046 137 G CA -0.141 44.943 45.100 -0.027 0.000 0.933 137 G HN -0.657 7.409 8.290 -0.154 0.131 0.424 138 E N 2.649 122.862 120.200 0.021 0.000 2.363 138 E HA 0.249 4.637 4.350 0.064 0.000 0.281 138 E C -1.509 175.117 176.600 0.044 0.000 0.953 138 E CA -0.514 55.918 56.400 0.053 0.000 0.778 138 E CB 1.885 31.635 29.700 0.084 0.000 1.220 138 E HN -0.146 8.208 8.360 -0.010 0.000 0.431 139 M N 0.755 120.386 119.600 0.052 0.000 2.895 139 M HA 0.469 4.984 4.480 0.059 0.000 0.271 139 M C -0.902 175.427 176.300 0.048 0.000 1.174 139 M CA -0.740 54.590 55.300 0.049 0.000 0.816 139 M CB 1.789 34.408 32.600 0.032 0.000 1.647 139 M HN 0.111 8.436 8.290 0.057 0.000 0.506 140 C N -2.982 116.344 119.300 0.044 0.000 3.823 140 C HA 0.176 4.656 4.460 0.033 0.000 0.312 140 C C -0.640 174.368 174.990 0.029 0.000 2.628 140 C CA -0.319 58.721 59.018 0.036 0.000 1.581 140 C CB -0.108 27.656 27.740 0.040 0.000 3.295 140 C HN 0.442 8.699 8.230 0.045 0.000 0.382 141 K N 0.579 120.995 120.400 0.028 0.000 6.826 141 K HA -0.202 4.131 4.320 0.021 0.000 0.788 141 K C -0.344 176.269 176.600 0.021 0.000 2.287 141 K CA 0.481 56.781 56.287 0.022 0.000 1.704 141 K CB 0.239 32.749 32.500 0.018 0.000 2.053 141 K HN -0.172 8.096 8.250 0.030 0.000 0.296 142 G N 1.743 110.556 108.800 0.021 0.000 2.354 142 G HA2 -0.322 3.649 3.960 0.020 0.000 0.278 142 G HA3 -0.322 3.646 3.960 0.014 0.000 0.278 142 G C -0.892 174.020 174.900 0.020 0.000 0.953 142 G CA 0.793 45.904 45.100 0.019 0.000 1.346 142 G HN 0.610 8.913 8.290 0.022 0.000 0.467 143 C N -2.628 116.691 119.300 0.032 0.000 3.097 143 C HA 0.191 4.659 4.460 0.012 0.000 0.422 143 C C -1.796 173.238 174.990 0.072 0.000 0.999 143 C CA -1.396 57.642 59.018 0.034 0.000 1.235 143 C CB 1.064 28.826 27.740 0.036 0.000 1.615 143 C HN -0.188 8.065 8.230 0.039 0.000 0.553 144 A N 2.917 125.766 122.820 0.048 0.000 2.483 144 A HA 0.206 4.696 4.320 0.283 0.000 0.298 144 A C -2.707 174.845 177.584 -0.053 0.000 1.052 144 A CA 0.608 52.726 52.037 0.135 0.000 0.978 144 A CB 0.794 19.913 19.000 0.200 0.000 1.506 144 A HN 0.010 8.159 8.150 -0.003 0.000 0.388 145 E N 2.300 122.189 120.200 -0.518 0.000 2.390 145 E HA 0.166 4.359 4.350 -0.261 0.000 0.277 145 E C -0.553 175.393 176.600 -1.089 0.000 0.939 145 E CA -1.203 54.873 56.400 -0.541 0.000 0.769 145 E CB 4.439 33.959 29.700 -0.301 0.000 1.251 145 E HN -0.151 7.687 8.360 -0.870 0.000 0.450 146 K N 2.130 122.262 120.400 -0.446 0.000 1.987 146 K HA -0.355 3.991 4.320 0.044 0.000 0.216 146 K C 1.670 178.132 176.600 -0.231 0.000 1.051 146 K CA 4.350 60.518 56.287 -0.199 0.000 0.942 146 K CB -0.065 32.429 32.500 -0.009 0.000 0.722 146 K HN 0.406 8.525 8.250 -0.219 0.000 0.444 147 S N -2.590 113.002 115.700 -0.180 0.000 2.440 147 S HA -0.240 4.193 4.470 -0.061 0.000 0.238 147 S C 0.730 175.240 174.600 -0.150 0.000 1.010 147 S CA 3.246 61.376 58.200 -0.117 0.000 0.972 147 S CB -0.724 62.424 63.200 -0.088 0.000 0.774 147 S HN 0.215 8.427 8.310 -0.162 0.000 0.501 148 D N -1.633 118.585 120.400 -0.305 0.000 2.149 148 D HA -0.059 4.500 4.640 -0.135 0.000 0.201 148 D C 1.901 178.124 176.300 -0.130 0.000 0.972 148 D CA 2.924 56.769 54.000 -0.259 0.000 0.835 148 D CB 0.187 40.772 40.800 -0.358 0.000 0.966 148 D HN 0.090 8.042 8.370 -0.435 0.157 0.476 149 Y N -1.555 118.760 120.300 0.024 0.000 2.509 149 Y HA -0.162 4.413 4.550 0.043 0.000 0.293 149 Y C 2.514 178.435 175.900 0.035 0.000 1.133 149 Y CA 0.676 58.798 58.100 0.036 0.000 1.283 149 Y CB -0.778 37.706 38.460 0.040 0.000 1.001 149 Y HN -0.493 7.287 8.280 -0.657 0.107 0.555 150 I N -1.778 118.862 120.570 0.118 0.000 2.700 150 I HA -0.375 3.852 4.170 0.095 0.000 0.261 150 I C 0.975 177.130 176.117 0.063 0.000 1.219 150 I CA 2.350 63.696 61.300 0.077 0.000 1.463 150 I CB -1.520 36.500 38.000 0.032 0.000 1.092 150 I HN -0.445 7.635 8.210 0.044 0.156 0.452 151 R N -2.866 117.672 120.500 0.063 0.000 2.383 151 R HA -0.004 4.361 4.340 0.042 0.000 0.205 151 R C 1.566 177.908 176.300 0.069 0.000 0.875 151 R CA 1.317 57.446 56.100 0.050 0.000 1.039 151 R CB 1.574 31.890 30.300 0.027 0.000 1.267 151 R HN -0.587 7.668 8.270 0.068 0.056 0.635 152 K N 0.177 120.639 120.400 0.104 0.000 2.097 152 K HA -0.170 4.207 4.320 0.094 0.000 0.205 152 K C 1.564 178.243 176.600 0.131 0.000 1.050 152 K CA 2.993 59.356 56.287 0.126 0.000 0.938 152 K CB -0.156 32.455 32.500 0.186 0.000 0.718 152 K HN -0.346 7.971 8.250 0.111 0.000 0.442 153 I N -2.374 118.285 120.570 0.149 0.000 2.731 153 I HA -0.171 4.074 4.170 0.125 0.000 0.260 153 I C 1.675 177.834 176.117 0.071 0.000 1.138 153 I CA 1.225 62.600 61.300 0.126 0.000 1.461 153 I CB 0.467 38.563 38.000 0.161 0.000 1.128 153 I HN -0.260 7.927 8.210 0.173 0.127 0.438 154 N N 1.372 120.113 118.700 0.068 0.000 2.149 154 N HA -0.342 4.416 4.740 0.031 0.000 0.188 154 N C 2.199 177.717 175.510 0.015 0.000 1.019 154 N CA 3.347 56.419 53.050 0.037 0.000 0.857 154 N CB -0.076 38.432 38.487 0.037 0.000 0.997 154 N HN -0.490 7.942 8.380 0.087 0.000 0.426 155 E N -1.551 118.662 120.200 0.022 0.000 2.409 155 E HA -0.101 4.248 4.350 -0.003 0.000 0.198 155 E C 0.300 176.890 176.600 -0.016 0.000 1.024 155 E CA 1.797 58.200 56.400 0.005 0.000 0.861 155 E CB -0.079 29.631 29.700 0.017 0.000 0.788 155 E HN -0.575 7.796 8.360 0.039 0.013 0.521 156 L N -2.070 119.143 121.223 -0.016 0.000 3.122 156 L HA 0.266 4.546 4.340 -0.099 0.000 0.274 156 L C -0.335 176.465 176.870 -0.116 0.000 1.222 156 L CA -0.882 53.921 54.840 -0.062 0.000 1.028 156 L CB 0.101 42.176 42.059 0.027 0.000 1.386 156 L HN -0.083 7.940 8.230 0.007 0.212 0.578 157 M N 2.713 122.267 119.600 -0.076 0.000 2.084 157 M HA -0.255 4.176 4.480 -0.082 0.000 0.259 157 M C -1.455 174.776 176.300 -0.115 0.000 1.072 157 M CA 7.327 62.580 55.300 -0.078 0.000 1.107 157 M CB -1.821 30.760 32.600 -0.033 0.000 1.299 157 M HN -0.468 7.616 8.290 -0.045 0.179 0.413 158 P HA -0.071 4.296 4.420 -0.089 0.000 0.234 158 P C -0.243 176.958 177.300 -0.166 0.000 1.167 158 P CA 1.099 64.135 63.100 -0.108 0.000 0.763 158 P CB -0.446 31.206 31.700 -0.080 0.000 0.835 159 K N -2.282 117.977 120.400 -0.236 0.000 2.063 159 K HA -0.112 4.018 4.320 -0.316 0.000 0.204 159 K C 0.946 177.222 176.600 -0.540 0.000 1.039 159 K CA 1.814 57.871 56.287 -0.383 0.000 0.957 159 K CB 0.748 32.980 32.500 -0.446 0.000 0.764 159 K HN -0.725 7.195 8.250 -0.209 0.205 0.447 160 Y N -2.868 117.128 120.300 -0.506 0.000 2.532 160 Y HA 0.043 4.193 4.550 -0.666 0.000 0.283 160 Y C -1.067 174.381 175.900 -0.754 0.000 1.181 160 Y CA -0.097 57.459 58.100 -0.906 0.000 1.256 160 Y CB 0.606 37.933 38.460 -1.888 0.000 1.112 160 Y HN -0.080 7.841 8.280 -0.423 0.106 0.521 161 A N -2.014 120.644 122.820 -0.269 0.000 2.778 161 A HA 0.209 4.491 4.320 -0.064 0.000 0.249 161 A C -2.067 175.469 177.584 -0.080 0.000 1.317 161 A CA -0.717 51.249 52.037 -0.119 0.000 1.170 161 A CB -0.562 18.399 19.000 -0.065 0.000 1.341 161 A HN -0.582 7.318 8.150 -0.261 0.093 0.785 162 P HA -0.115 4.266 4.420 -0.064 0.000 0.215 162 P C -0.608 176.677 177.300 -0.025 0.000 1.157 162 P CA 0.757 63.823 63.100 -0.057 0.000 0.859 162 P CB 0.323 31.986 31.700 -0.062 0.000 0.786 163 K N -3.913 116.480 120.400 -0.011 0.000 7.330 163 K HA -0.262 4.067 4.320 0.014 0.000 0.618 163 K C -0.902 175.701 176.600 0.004 0.000 2.584 163 K CA 1.244 57.535 56.287 0.007 0.000 1.988 163 K CB -0.463 32.047 32.500 0.017 0.000 2.207 163 K HN -0.048 8.194 8.250 -0.013 0.000 0.233 164 A N -2.623 120.203 122.820 0.010 0.000 2.979 164 A HA -0.330 3.996 4.320 0.009 0.000 0.260 164 A C -1.926 175.657 177.584 -0.000 0.000 1.282 164 A CA 1.679 53.720 52.037 0.007 0.000 0.971 164 A CB -0.604 18.400 19.000 0.007 0.000 1.124 164 A HN 0.396 8.555 8.150 0.015 0.000 0.826 165 A N -5.228 117.590 122.820 -0.004 0.000 1.757 165 A HA 0.312 4.627 4.320 -0.008 0.000 0.205 165 A C 0.432 178.010 177.584 -0.009 0.000 1.791 165 A CA 0.223 52.254 52.037 -0.010 0.000 1.282 165 A CB 0.660 19.649 19.000 -0.019 0.000 1.297 165 A HN -0.254 7.830 8.150 -0.002 0.065 0.422 166 S N -1.422 114.274 115.700 -0.008 0.000 2.425 166 S HA -0.111 4.355 4.470 -0.008 0.000 0.225 166 S C 0.073 174.679 174.600 0.009 0.000 1.024 166 S CA 1.570 59.768 58.200 -0.003 0.000 0.951 166 S CB 0.029 63.227 63.200 -0.003 0.000 0.796 166 S HN -0.029 8.276 8.310 -0.008 0.000 0.498 167 A N -1.368 121.459 122.820 0.012 0.000 2.795 167 A HA 0.222 4.552 4.320 0.017 0.000 0.282 167 A C -0.830 176.762 177.584 0.014 0.000 0.964 167 A CA -0.251 51.796 52.037 0.017 0.000 1.045 167 A CB -0.386 18.629 19.000 0.025 0.000 1.174 167 A HN -0.267 7.889 8.150 0.010 0.000 0.493 168 R N -2.502 118.003 120.500 0.009 0.000 4.515 168 R HA 0.118 4.463 4.340 0.009 0.000 0.095 168 R C -1.174 175.128 176.300 0.004 0.000 0.665 168 R CA 0.633 56.738 56.100 0.007 0.000 1.345 168 R CB 1.280 31.584 30.300 0.007 0.000 1.556 168 R HN 0.260 8.534 8.270 0.006 0.000 0.411 169 T N -2.508 112.047 114.554 0.001 0.000 2.889 169 T HA 0.231 4.581 4.350 -0.000 0.000 0.278 169 T C -0.055 174.643 174.700 -0.003 0.000 0.995 169 T CA -0.696 61.403 62.100 -0.002 0.000 0.966 169 T CB 3.411 72.277 68.868 -0.004 0.000 1.237 169 T HN -0.404 7.836 8.240 0.000 0.000 0.591 170 D N -1.425 118.972 120.400 -0.004 0.000 4.428 170 D HA -0.378 4.259 4.640 -0.006 0.000 0.207 170 D C -0.394 175.904 176.300 -0.003 0.000 0.964 170 D CA 2.583 56.580 54.000 -0.005 0.000 2.109 170 D CB -0.356 40.439 40.800 -0.008 0.000 1.140 170 D HN 0.235 8.602 8.370 -0.004 0.000 0.408 171 L N 0.000 121.223 121.223 -0.001 0.000 2.949 171 L HA 0.000 4.342 4.340 0.004 0.000 0.249 171 L CA 0.000 54.841 54.840 0.002 0.000 0.813 171 L CB 0.000 42.061 42.059 0.003 0.000 0.961 171 L HN 0.000 8.194 8.230 -0.001 0.036 0.502