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 2kd1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEPSKLSYGE YLESWFNTKR HSVGIQTAKV LKGYLNSRII PSLGNIKLAK DATA SEQUENCE LTSLHMQNYV NSLRDEGLKR GTIEKIIKVI RNSLEHAIDL ELITKNVAAK DATA SEQUENCE TKLPKADKEE LEHHHHHH 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 4.472 4.480 -0.014 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 E N 3.184 123.376 120.200 -0.013 0.000 2.290 2 E HA 0.314 4.659 4.350 -0.007 0.000 0.277 2 E C -1.393 175.198 176.600 -0.015 0.000 1.035 2 E CA -1.504 54.889 56.400 -0.011 0.000 0.873 2 E CB -0.299 29.395 29.700 -0.010 0.000 1.029 2 E HN -0.014 8.337 8.360 -0.015 0.000 0.419 3 P HA 0.005 4.415 4.420 -0.017 0.000 0.274 3 P C -0.361 176.930 177.300 -0.016 0.000 1.260 3 P CA -0.772 62.320 63.100 -0.013 0.000 0.793 3 P CB 0.541 32.237 31.700 -0.007 0.000 1.048 4 S N 1.790 117.480 115.700 -0.018 0.000 4.139 4 S HA -0.062 4.390 4.470 -0.029 0.000 0.215 4 S C -0.158 174.439 174.600 -0.004 0.000 1.390 4 S CA 0.326 58.514 58.200 -0.020 0.000 0.885 4 S CB -1.559 61.625 63.200 -0.026 0.000 1.560 4 S HN 0.215 8.514 8.310 -0.017 0.000 0.449 5 K N -0.159 120.242 120.400 0.002 0.000 2.276 5 K HA 0.167 4.497 4.320 0.015 0.000 0.198 5 K C 0.152 176.770 176.600 0.029 0.000 1.052 5 K CA -0.614 55.682 56.287 0.015 0.000 0.984 5 K CB 0.600 33.109 32.500 0.015 0.000 0.836 5 K HN -0.307 7.902 8.250 -0.003 0.039 0.490 6 L N 2.410 123.651 121.223 0.029 0.000 2.597 6 L HA -0.024 4.358 4.340 0.070 0.000 0.271 6 L C -0.896 176.021 176.870 0.079 0.000 1.157 6 L CA 0.131 55.006 54.840 0.057 0.000 0.928 6 L CB 0.171 42.257 42.059 0.045 0.000 1.216 6 L HN -0.202 8.035 8.230 0.013 0.000 0.481 7 S N 6.363 122.122 115.700 0.098 0.000 2.564 7 S HA -0.126 4.412 4.470 0.114 0.000 0.278 7 S C 0.482 175.202 174.600 0.200 0.000 1.333 7 S CA 0.076 58.351 58.200 0.124 0.000 1.048 7 S CB 1.311 64.567 63.200 0.093 0.000 0.900 7 S HN 0.267 8.629 8.310 0.086 0.000 0.505 8 Y N 8.436 128.780 120.300 0.074 0.000 2.274 8 Y HA -0.265 4.388 4.550 0.171 0.000 0.290 8 Y C 1.159 177.138 175.900 0.131 0.000 1.145 8 Y CA 2.611 60.780 58.100 0.115 0.000 1.203 8 Y CB 0.214 38.708 38.460 0.057 0.000 0.984 8 Y HN 0.557 9.004 8.280 0.277 0.000 0.533 9 G N -3.102 105.730 108.800 0.054 0.000 2.408 9 G HA2 -0.319 3.552 3.960 -0.150 0.000 0.217 9 G HA3 -0.319 3.642 3.960 0.001 0.000 0.217 9 G C 1.004 175.897 174.900 -0.011 0.000 1.150 9 G CA 1.893 46.968 45.100 -0.041 0.000 0.776 9 G HN -0.028 8.255 8.290 0.136 0.089 0.542 10 E N 1.737 121.973 120.200 0.060 0.000 2.077 10 E HA -0.327 4.058 4.350 0.059 0.000 0.193 10 E C 2.150 178.821 176.600 0.118 0.000 0.989 10 E CA 2.565 59.015 56.400 0.084 0.000 0.800 10 E CB -0.801 28.960 29.700 0.103 0.000 0.746 10 E HN -0.043 8.367 8.360 0.084 0.000 0.452 11 Y N 1.348 121.662 120.300 0.024 0.000 2.242 11 Y HA -0.260 4.350 4.550 0.100 0.000 0.291 11 Y C 1.586 177.520 175.900 0.056 0.000 1.137 11 Y CA 2.710 60.843 58.100 0.056 0.000 1.181 11 Y CB -0.138 38.368 38.460 0.077 0.000 0.989 11 Y HN -0.413 7.928 8.280 0.234 0.079 0.527 12 L N -2.424 118.654 121.223 -0.242 0.000 2.131 12 L HA -0.499 3.635 4.340 -0.345 0.000 0.210 12 L C 2.295 179.190 176.870 0.041 0.000 1.092 12 L CA 3.172 57.866 54.840 -0.245 0.000 0.759 12 L CB -0.709 41.137 42.059 -0.355 0.000 0.903 12 L HN 0.186 8.221 8.230 -0.174 0.090 0.435 13 E N -0.545 119.672 120.200 0.028 0.000 2.028 13 E HA -0.316 4.134 4.350 0.167 0.000 0.191 13 E C 2.594 179.266 176.600 0.119 0.000 0.988 13 E CA 3.010 59.474 56.400 0.106 0.000 0.799 13 E CB -0.756 28.984 29.700 0.066 0.000 0.755 13 E HN -0.509 7.831 8.360 -0.015 0.011 0.447 14 S N 0.907 116.646 115.700 0.065 0.000 2.382 14 S HA -0.283 4.222 4.470 0.058 0.000 0.228 14 S C 2.095 176.714 174.600 0.031 0.000 1.027 14 S CA 3.625 61.861 58.200 0.060 0.000 0.991 14 S CB -0.152 63.114 63.200 0.110 0.000 0.823 14 S HN -0.500 7.841 8.310 0.051 0.000 0.469 15 W N 2.861 124.020 121.300 -0.235 0.000 2.379 15 W HA -0.297 4.226 4.660 -0.228 0.000 0.307 15 W C 0.919 177.358 176.519 -0.133 0.000 1.200 15 W CA 3.148 60.337 57.345 -0.259 0.000 1.297 15 W CB 0.117 29.302 29.460 -0.458 0.000 1.140 15 W HN 0.061 8.218 8.180 -0.017 0.013 0.507 16 F N -0.143 119.732 119.950 -0.124 0.000 2.113 16 F HA -0.543 3.572 4.527 -0.687 0.000 0.297 16 F C 1.482 177.110 175.800 -0.285 0.000 1.103 16 F CA 3.322 61.154 58.000 -0.279 0.000 1.248 16 F CB 0.226 39.232 39.000 0.010 0.000 0.999 16 F HN -0.346 7.991 8.300 0.362 0.180 0.475 17 N N -1.769 116.791 118.700 -0.234 0.000 2.036 17 N HA -0.400 4.152 4.740 -0.313 0.000 0.195 17 N C 2.362 177.716 175.510 -0.259 0.000 1.037 17 N CA 3.744 56.651 53.050 -0.239 0.000 0.855 17 N CB -0.306 38.149 38.487 -0.053 0.000 1.033 17 N HN 0.072 8.450 8.380 -0.003 0.000 0.423 18 T N -1.277 113.126 114.554 -0.250 0.000 2.951 18 T HA -0.197 4.090 4.350 -0.106 0.000 0.268 18 T C 1.660 176.183 174.700 -0.296 0.000 1.073 18 T CA 2.722 64.692 62.100 -0.216 0.000 1.134 18 T CB 0.014 68.746 68.868 -0.227 0.000 0.884 18 T HN -0.449 7.642 8.240 -0.249 0.000 0.479 19 K N 1.195 121.257 120.400 -0.562 0.000 2.305 19 K HA -0.080 3.933 4.320 -0.511 0.000 0.199 19 K C 1.634 177.912 176.600 -0.537 0.000 1.047 19 K CA 0.891 56.783 56.287 -0.658 0.000 0.976 19 K CB -0.695 31.104 32.500 -1.169 0.000 0.765 19 K HN -0.658 7.031 8.250 -0.657 0.167 0.474 20 R N -1.700 118.416 120.500 -0.640 0.000 2.139 20 R HA -0.329 3.673 4.340 -0.563 0.000 0.243 20 R C 2.171 178.222 176.300 -0.416 0.000 1.145 20 R CA 3.447 59.192 56.100 -0.591 0.000 0.976 20 R CB -0.440 29.441 30.300 -0.699 0.000 0.866 20 R HN -0.292 7.522 8.270 -0.761 0.000 0.449 21 H N -3.584 115.309 119.070 -0.294 0.000 2.524 21 H HA -0.070 4.385 4.556 -0.169 0.000 0.282 21 H C 1.087 176.312 175.328 -0.171 0.000 1.016 21 H CA 2.182 58.110 56.048 -0.200 0.000 1.270 21 H CB -0.061 29.594 29.762 -0.178 0.000 1.394 21 H HN -0.563 7.607 8.280 -0.138 0.028 0.568 22 S N -1.593 114.043 115.700 -0.107 0.000 2.502 22 S HA -0.003 4.430 4.470 -0.062 0.000 0.228 22 S C 1.144 175.676 174.600 -0.114 0.000 1.061 22 S CA 1.867 60.005 58.200 -0.103 0.000 0.935 22 S CB 2.025 65.148 63.200 -0.130 0.000 0.809 22 S HN -0.255 7.771 8.310 -0.174 0.179 0.510 23 V N -3.057 116.759 119.914 -0.163 0.000 2.725 23 V HA 0.191 4.224 4.120 -0.145 0.000 0.247 23 V C 0.155 176.165 176.094 -0.141 0.000 1.058 23 V CA 0.351 62.558 62.300 -0.154 0.000 1.080 23 V CB 0.783 32.517 31.823 -0.149 0.000 0.713 23 V HN -0.290 7.772 8.190 -0.213 0.000 0.465 24 G N -0.668 108.040 108.800 -0.153 0.000 2.697 24 G HA2 -0.218 3.660 3.960 -0.137 0.000 0.686 24 G HA3 -0.218 3.684 3.960 -0.096 0.000 0.686 24 G C -0.255 174.559 174.900 -0.143 0.000 1.179 24 G CA -0.729 44.292 45.100 -0.132 0.000 0.765 24 G HN -0.611 7.566 8.290 -0.189 0.000 0.649 25 I N 1.881 122.368 120.570 -0.138 0.000 2.179 25 I HA -0.430 3.639 4.170 -0.170 0.000 0.242 25 I C 1.881 177.958 176.117 -0.067 0.000 1.088 25 I CA 2.535 63.759 61.300 -0.127 0.000 1.357 25 I CB -0.622 37.307 38.000 -0.119 0.000 1.051 25 I HN 0.352 8.486 8.210 -0.128 0.000 0.409 26 Q N -0.802 118.967 119.800 -0.052 0.000 2.167 26 Q HA -0.254 4.069 4.340 -0.028 0.000 0.202 26 Q C 1.817 177.799 176.000 -0.031 0.000 0.970 26 Q CA 2.736 58.520 55.803 -0.032 0.000 0.855 26 Q CB -0.469 28.256 28.738 -0.021 0.000 0.911 26 Q HN 0.099 8.335 8.270 -0.057 0.000 0.438 27 T N 1.377 115.906 114.554 -0.041 0.000 2.857 27 T HA -0.272 4.056 4.350 -0.036 0.000 0.266 27 T C 1.229 175.929 174.700 0.001 0.000 1.048 27 T CA 4.400 66.476 62.100 -0.040 0.000 1.139 27 T CB -0.576 68.243 68.868 -0.081 0.000 0.874 27 T HN -0.374 7.813 8.240 -0.054 0.021 0.455 28 A N 1.626 124.455 122.820 0.014 0.000 1.930 28 A HA -0.203 4.258 4.320 0.235 0.000 0.217 28 A C 1.251 179.004 177.584 0.281 0.000 1.175 28 A CA 2.951 55.084 52.037 0.161 0.000 0.627 28 A CB -0.874 18.091 19.000 -0.058 0.000 0.815 28 A HN -0.069 7.934 8.150 -0.036 0.126 0.443 29 K N -1.768 118.698 120.400 0.109 0.000 2.113 29 K HA -0.312 4.045 4.320 0.062 0.000 0.208 29 K C 2.319 178.865 176.600 -0.090 0.000 1.047 29 K CA 3.340 59.642 56.287 0.024 0.000 0.928 29 K CB -0.061 32.430 32.500 -0.016 0.000 0.716 29 K HN -0.406 7.876 8.250 0.054 0.000 0.446 30 V N -1.592 118.246 119.914 -0.126 0.000 2.488 30 V HA -0.383 3.487 4.120 -0.417 0.000 0.246 30 V C 1.910 177.738 176.094 -0.444 0.000 1.046 30 V CA 3.050 65.147 62.300 -0.338 0.000 1.053 30 V CB 0.063 31.733 31.823 -0.255 0.000 0.679 30 V HN -0.814 7.207 8.190 -0.057 0.135 0.458 31 L N -0.778 120.392 121.223 -0.089 0.000 2.046 31 L HA -0.392 4.078 4.340 0.218 0.000 0.208 31 L C 2.225 179.066 176.870 -0.049 0.000 1.077 31 L CA 3.304 58.202 54.840 0.097 0.000 0.747 31 L CB -0.557 41.693 42.059 0.318 0.000 0.896 31 L HN -0.645 7.503 8.230 0.009 0.087 0.432 32 K N -1.491 118.719 120.400 -0.316 0.000 2.228 32 K HA -0.237 3.775 4.320 -0.513 0.000 0.202 32 K C 2.344 178.785 176.600 -0.265 0.000 1.051 32 K CA 2.934 58.893 56.287 -0.546 0.000 0.960 32 K CB -0.172 31.694 32.500 -1.056 0.000 0.743 32 K HN 0.111 8.228 8.250 -0.223 0.000 0.458 33 G N -1.186 107.474 108.800 -0.234 0.000 2.450 33 G HA2 -0.198 3.683 3.960 -0.131 0.000 0.220 33 G HA3 -0.198 3.642 3.960 -0.266 -0.040 0.220 33 G C 1.138 175.996 174.900 -0.070 0.000 1.130 33 G CA 2.196 47.182 45.100 -0.190 0.000 0.760 33 G HN -0.097 7.868 8.290 -0.257 0.172 0.557 34 Y N -0.486 119.798 120.300 -0.025 0.000 2.314 34 Y HA 0.001 4.565 4.550 0.023 0.000 0.294 34 Y C 1.710 177.610 175.900 -0.000 0.000 1.119 34 Y CA 0.131 58.237 58.100 0.011 0.000 1.179 34 Y CB -0.292 38.194 38.460 0.044 0.000 1.025 34 Y HN -0.620 7.447 8.280 -0.159 0.118 0.541 35 L N 0.109 121.381 121.223 0.081 0.000 1.937 35 L HA -0.523 3.830 4.340 0.022 0.000 0.213 35 L C 1.971 178.835 176.870 -0.010 0.000 1.077 35 L CA 3.589 58.422 54.840 -0.011 0.000 0.758 35 L CB -0.488 41.488 42.059 -0.139 0.000 0.888 35 L HN -0.168 7.970 8.230 0.018 0.103 0.433 36 N N -2.843 115.826 118.700 -0.052 0.000 2.364 36 N HA -0.261 4.460 4.740 -0.032 0.000 0.183 36 N C 1.017 176.531 175.510 0.008 0.000 1.022 36 N CA 2.610 55.640 53.050 -0.034 0.000 0.883 36 N CB -0.593 37.858 38.487 -0.059 0.000 0.965 36 N HN -0.031 8.289 8.380 -0.100 0.000 0.438 37 S N -2.197 113.524 115.700 0.034 0.000 2.356 37 S HA -0.086 4.405 4.470 0.036 0.000 0.219 37 S C 1.071 175.719 174.600 0.080 0.000 1.036 37 S CA 2.478 60.711 58.200 0.055 0.000 0.965 37 S CB 0.658 63.903 63.200 0.075 0.000 0.864 37 S HN -0.317 7.973 8.310 0.037 0.042 0.471 38 R N -1.280 119.296 120.500 0.126 0.000 2.038 38 R HA -0.011 4.408 4.340 0.132 0.000 0.214 38 R C 1.987 178.443 176.300 0.261 0.000 1.249 38 R CA 1.094 57.309 56.100 0.191 0.000 1.025 38 R CB 0.366 30.812 30.300 0.243 0.000 0.911 38 R HN -0.210 8.142 8.270 0.136 0.000 0.456 39 I N -0.815 119.874 120.570 0.198 0.000 2.333 39 I HA -0.300 3.942 4.170 0.121 0.000 0.246 39 I C 2.103 178.265 176.117 0.074 0.000 1.106 39 I CA 2.957 64.317 61.300 0.100 0.000 1.411 39 I CB -0.122 37.864 38.000 -0.024 0.000 1.082 39 I HN -0.425 7.879 8.210 0.156 0.000 0.420 40 I N -0.005 120.587 120.570 0.035 0.000 2.099 40 I HA -0.369 3.809 4.170 0.013 0.000 0.239 40 I C -1.178 174.966 176.117 0.045 0.000 1.066 40 I CA 5.861 67.173 61.300 0.020 0.000 1.324 40 I CB -2.708 35.286 38.000 -0.010 0.000 1.037 40 I HN 0.230 8.347 8.210 0.028 0.110 0.401 41 P HA -0.034 4.534 4.420 0.029 -0.130 0.237 41 P C -0.100 177.226 177.300 0.044 0.000 1.178 41 P CA 1.862 64.986 63.100 0.039 0.000 0.766 41 P CB -0.371 31.349 31.700 0.034 0.000 0.876 42 S N -1.679 114.066 115.700 0.074 0.000 2.583 42 S HA 0.023 4.516 4.470 0.038 0.000 0.203 42 S C 0.920 175.538 174.600 0.029 0.000 0.952 42 S CA 1.612 59.856 58.200 0.074 0.000 0.887 42 S CB 1.250 64.567 63.200 0.196 0.000 0.857 42 S HN -0.811 7.389 8.310 0.094 0.167 0.611 43 L N -2.040 119.225 121.223 0.070 0.000 2.416 43 L HA 0.189 4.521 4.340 -0.014 0.000 0.216 43 L C 1.918 178.928 176.870 0.233 0.000 1.098 43 L CA 1.003 55.895 54.840 0.087 0.000 0.840 43 L CB 0.545 42.648 42.059 0.075 0.000 0.981 43 L HN -0.069 8.219 8.230 0.098 0.000 0.462 44 G N -0.044 108.879 108.800 0.206 0.000 2.394 44 G HA2 -0.227 3.941 3.960 0.257 0.000 0.215 44 G HA3 -0.227 3.821 3.960 0.070 -0.046 0.215 44 G C 1.165 176.139 174.900 0.123 0.000 1.165 44 G CA 1.769 46.970 45.100 0.168 0.000 0.784 44 G HN 0.213 8.511 8.290 0.138 0.074 0.535 45 N N -0.388 118.357 118.700 0.075 0.000 2.364 45 N HA -0.215 4.554 4.740 0.049 0.000 0.183 45 N C 0.018 175.559 175.510 0.051 0.000 1.022 45 N CA 1.497 54.576 53.050 0.049 0.000 0.883 45 N CB 0.061 38.563 38.487 0.024 0.000 0.965 45 N HN -0.328 8.091 8.380 0.064 0.000 0.438 46 I N -0.520 120.086 120.570 0.059 0.000 2.612 46 I HA -0.080 4.112 4.170 0.038 0.000 0.295 46 I C -0.476 175.696 176.117 0.093 0.000 1.011 46 I CA -0.102 61.230 61.300 0.054 0.000 1.326 46 I CB 0.928 38.938 38.000 0.017 0.000 1.427 46 I HN -1.023 7.068 8.210 0.072 0.162 0.537 47 K N 2.935 123.376 120.400 0.069 0.000 2.295 47 K HA -0.092 4.278 4.320 0.084 0.000 0.270 47 K C 0.492 177.112 176.600 0.034 0.000 1.011 47 K CA -0.314 56.010 56.287 0.061 0.000 0.953 47 K CB 0.011 32.531 32.500 0.033 0.000 0.956 47 K HN 0.190 8.475 8.250 0.059 0.000 0.477 48 L N 2.959 124.202 121.223 0.033 0.000 2.043 48 L HA -0.349 3.942 4.340 -0.081 0.000 0.212 48 L C 1.585 178.385 176.870 -0.118 0.000 1.075 48 L CA 3.059 57.873 54.840 -0.044 0.000 0.752 48 L CB -0.113 41.918 42.059 -0.046 0.000 0.891 48 L HN -0.138 8.127 8.230 0.059 0.000 0.432 49 A N -6.075 116.697 122.820 -0.080 0.000 2.123 49 A HA -0.135 4.120 4.320 -0.108 0.000 0.214 49 A C 0.357 177.892 177.584 -0.081 0.000 1.152 49 A CA 1.593 53.578 52.037 -0.086 0.000 0.728 49 A CB -0.453 18.508 19.000 -0.066 0.000 0.814 49 A HN 0.246 8.364 8.150 -0.053 0.000 0.464 50 K N -3.691 116.679 120.400 -0.049 0.000 2.418 50 K HA -0.038 4.250 4.320 -0.053 0.000 0.195 50 K C 0.362 176.925 176.600 -0.062 0.000 1.035 50 K CA -0.858 55.415 56.287 -0.024 0.000 1.003 50 K CB -0.009 32.523 32.500 0.054 0.000 0.793 50 K HN -0.537 7.541 8.250 -0.032 0.153 0.494 51 L N 0.387 121.557 121.223 -0.087 0.000 2.699 51 L HA -0.141 4.282 4.340 0.138 0.000 0.283 51 L C 0.286 176.984 176.870 -0.287 0.000 1.166 51 L CA 0.556 55.317 54.840 -0.132 0.000 1.043 51 L CB -1.766 40.134 42.059 -0.266 0.000 1.369 51 L HN -0.639 7.487 8.230 -0.101 0.044 0.462 52 T N 3.885 118.102 114.554 -0.561 0.000 2.897 52 T HA 0.129 4.320 4.350 -0.265 0.000 0.278 52 T C 0.798 175.330 174.700 -0.279 0.000 0.981 52 T CA -1.636 60.220 62.100 -0.407 0.000 0.973 52 T CB 2.438 71.046 68.868 -0.434 0.000 1.092 52 T HN -0.428 7.136 8.240 -1.126 0.000 0.543 53 S N 2.245 117.845 115.700 -0.166 0.000 2.419 53 S HA -0.168 4.258 4.470 -0.074 0.000 0.233 53 S C 1.701 176.275 174.600 -0.042 0.000 1.016 53 S CA 2.785 60.934 58.200 -0.085 0.000 0.974 53 S CB -0.237 62.926 63.200 -0.063 0.000 0.786 53 S HN 0.403 8.617 8.310 -0.160 0.000 0.492 54 L N 0.814 122.002 121.223 -0.058 0.000 2.079 54 L HA -0.297 4.060 4.340 0.028 0.000 0.210 54 L C 0.731 177.685 176.870 0.140 0.000 1.081 54 L CA 2.571 57.427 54.840 0.027 0.000 0.752 54 L CB -0.258 41.818 42.059 0.028 0.000 0.896 54 L HN -0.382 7.756 8.230 -0.118 0.021 0.433 55 H N -1.738 117.323 119.070 -0.015 0.000 2.389 55 H HA -0.329 4.235 4.556 0.014 0.000 0.299 55 H C 2.019 177.359 175.328 0.020 0.000 1.081 55 H CA 2.498 58.541 56.048 -0.007 0.000 1.345 55 H CB 0.204 29.936 29.762 -0.051 0.000 1.393 55 H HN -0.632 7.508 8.280 -0.027 0.124 0.520 56 M N -2.271 117.399 119.600 0.116 0.000 2.254 56 M HA -0.178 4.358 4.480 0.093 0.000 0.265 56 M C 2.252 178.630 176.300 0.129 0.000 1.066 56 M CA 0.600 55.954 55.300 0.089 0.000 1.123 56 M CB -1.336 31.273 32.600 0.015 0.000 1.388 56 M HN -0.610 7.632 8.290 0.074 0.092 0.425 57 Q N 1.195 121.050 119.800 0.091 0.000 2.016 57 Q HA -0.324 4.052 4.340 0.060 0.000 0.200 57 Q C 2.173 178.219 176.000 0.077 0.000 0.978 57 Q CA 3.341 59.185 55.803 0.070 0.000 0.833 57 Q CB -0.484 28.280 28.738 0.045 0.000 0.895 57 Q HN 0.094 8.328 8.270 0.075 0.081 0.427 58 N N -0.793 117.964 118.700 0.094 0.000 2.223 58 N HA -0.314 4.451 4.740 0.043 0.000 0.185 58 N C 2.380 177.938 175.510 0.080 0.000 1.016 58 N CA 2.883 55.977 53.050 0.073 0.000 0.863 58 N CB -0.284 38.247 38.487 0.073 0.000 0.983 58 N HN -0.062 8.383 8.380 0.109 0.000 0.429 59 Y N 2.153 122.457 120.300 0.007 0.000 2.133 59 Y HA -0.325 4.223 4.550 -0.004 0.000 0.287 59 Y C 1.702 177.599 175.900 -0.006 0.000 1.134 59 Y CA 3.792 61.893 58.100 0.000 0.000 1.133 59 Y CB 0.124 38.589 38.460 0.008 0.000 0.987 59 Y HN -0.686 7.629 8.280 0.240 0.109 0.502 60 V N -1.391 118.555 119.914 0.052 0.000 2.407 60 V HA -0.590 3.482 4.120 -0.080 0.000 0.248 60 V C 2.038 178.089 176.094 -0.072 0.000 1.055 60 V CA 4.369 66.655 62.300 -0.023 0.000 1.049 60 V CB -0.443 31.407 31.823 0.045 0.000 0.662 60 V HN -0.319 7.971 8.190 0.167 0.000 0.455 61 N N -0.678 117.996 118.700 -0.043 0.000 2.188 61 N HA -0.280 4.437 4.740 -0.039 0.000 0.184 61 N C 2.432 177.896 175.510 -0.077 0.000 1.018 61 N CA 2.953 55.976 53.050 -0.044 0.000 0.858 61 N CB -0.695 37.782 38.487 -0.018 0.000 0.989 61 N HN -0.099 8.275 8.380 -0.009 0.000 0.426 62 S N 0.696 116.327 115.700 -0.115 0.000 2.382 62 S HA -0.218 4.194 4.470 -0.096 0.000 0.228 62 S C 1.717 176.207 174.600 -0.184 0.000 1.027 62 S CA 2.671 60.783 58.200 -0.146 0.000 0.991 62 S CB -0.569 62.523 63.200 -0.180 0.000 0.823 62 S HN -0.502 7.658 8.310 -0.109 0.085 0.469 63 L N 0.426 121.498 121.223 -0.251 0.000 2.083 63 L HA -0.360 3.833 4.340 -0.244 0.000 0.209 63 L C 1.451 178.243 176.870 -0.129 0.000 1.083 63 L CA 2.797 57.500 54.840 -0.227 0.000 0.752 63 L CB -0.870 41.039 42.059 -0.249 0.000 0.899 63 L HN -0.466 7.477 8.230 -0.280 0.119 0.433 64 R N -0.278 120.162 120.500 -0.100 0.000 2.073 64 R HA -0.415 3.890 4.340 -0.058 0.000 0.234 64 R C 1.962 178.228 176.300 -0.057 0.000 1.134 64 R CA 3.760 59.821 56.100 -0.065 0.000 0.952 64 R CB -0.215 30.054 30.300 -0.050 0.000 0.850 64 R HN -0.652 7.540 8.270 -0.109 0.014 0.433 65 D N -1.682 118.681 120.400 -0.061 0.000 2.219 65 D HA -0.175 4.442 4.640 -0.038 0.000 0.205 65 D C 2.164 178.435 176.300 -0.049 0.000 0.970 65 D CA 2.836 56.807 54.000 -0.048 0.000 0.851 65 D CB -0.232 40.540 40.800 -0.046 0.000 0.943 65 D HN -0.613 7.641 8.370 -0.072 0.073 0.488 66 E N -2.178 117.982 120.200 -0.066 0.000 2.274 66 E HA -0.064 4.259 4.350 -0.045 0.000 0.194 66 E C 0.967 177.541 176.600 -0.044 0.000 0.996 66 E CA 0.628 56.992 56.400 -0.059 0.000 0.840 66 E CB 0.015 29.664 29.700 -0.084 0.000 0.772 66 E HN -0.261 7.940 8.360 -0.087 0.108 0.491 67 G N -0.770 108.002 108.800 -0.047 0.000 2.176 67 G HA2 -0.421 3.589 3.960 -0.035 0.000 0.252 67 G HA3 -0.421 3.523 3.960 -0.026 0.000 0.252 67 G C -0.209 174.670 174.900 -0.035 0.000 1.024 67 G CA 0.334 45.413 45.100 -0.035 0.000 0.755 67 G HN -0.635 7.447 8.290 -0.056 0.174 0.507 68 L N -0.747 120.444 121.223 -0.053 0.000 2.456 68 L HA 0.029 4.347 4.340 -0.037 0.000 0.272 68 L C -0.097 176.745 176.870 -0.046 0.000 1.189 68 L CA 0.117 54.924 54.840 -0.056 0.000 0.846 68 L CB 0.368 42.369 42.059 -0.097 0.000 1.111 68 L HN -0.512 7.649 8.230 -0.069 0.028 0.475 69 K N 1.047 121.428 120.400 -0.031 0.000 2.102 69 K HA 0.151 4.458 4.320 -0.021 0.000 0.244 69 K C 0.842 177.426 176.600 -0.028 0.000 1.021 69 K CA -0.826 55.448 56.287 -0.021 0.000 0.913 69 K CB 1.376 33.874 32.500 -0.003 0.000 1.062 69 K HN 0.089 8.323 8.250 -0.025 0.000 0.485 70 R N -0.058 120.429 120.500 -0.022 0.000 2.113 70 R HA -0.374 3.952 4.340 -0.024 0.000 0.244 70 R C 1.884 178.172 176.300 -0.020 0.000 1.142 70 R CA 3.139 59.226 56.100 -0.023 0.000 0.953 70 R CB -0.787 29.498 30.300 -0.025 0.000 0.860 70 R HN 0.541 8.800 8.270 -0.018 0.000 0.438 71 G N -1.818 106.975 108.800 -0.011 0.000 2.414 71 G HA2 -0.204 3.761 3.960 0.008 0.000 0.215 71 G HA3 -0.204 3.868 3.960 0.027 -0.096 0.215 71 G C 0.898 175.794 174.900 -0.006 0.000 1.188 71 G CA 2.104 47.208 45.100 0.008 0.000 0.783 71 G HN -0.294 8.117 8.290 -0.008 -0.125 0.537 72 T N 4.575 119.106 114.554 -0.039 0.000 2.684 72 T HA -0.366 3.855 4.350 -0.215 0.000 0.267 72 T C 2.010 176.591 174.700 -0.198 0.000 1.036 72 T CA 4.539 66.540 62.100 -0.166 0.000 1.148 72 T CB -0.378 68.398 68.868 -0.153 0.000 0.863 72 T HN -0.394 7.835 8.240 -0.018 0.000 0.436 73 I N 0.897 121.402 120.570 -0.108 0.000 2.118 73 I HA -0.580 3.534 4.170 -0.093 0.000 0.241 73 I C 1.498 177.602 176.117 -0.022 0.000 1.070 73 I CA 4.532 65.790 61.300 -0.070 0.000 1.327 73 I CB -0.388 37.583 38.000 -0.047 0.000 1.034 73 I HN 0.160 8.321 8.210 -0.082 0.000 0.405 74 E N -0.455 119.741 120.200 -0.006 0.000 2.072 74 E HA -0.371 4.003 4.350 0.040 0.000 0.191 74 E C 2.437 179.066 176.600 0.049 0.000 0.985 74 E CA 3.325 59.744 56.400 0.033 0.000 0.801 74 E CB -0.178 29.549 29.700 0.045 0.000 0.750 74 E HN -0.506 7.844 8.360 -0.015 0.000 0.452 75 K N -1.662 118.757 120.400 0.031 0.000 2.057 75 K HA -0.327 4.071 4.320 0.131 0.000 0.206 75 K C 2.376 179.011 176.600 0.057 0.000 1.050 75 K CA 3.521 59.855 56.287 0.077 0.000 0.935 75 K CB 0.073 32.642 32.500 0.115 0.000 0.715 75 K HN -0.180 8.067 8.250 -0.006 0.000 0.439 76 I N -3.965 116.574 120.570 -0.051 0.000 2.439 76 I HA -0.335 3.867 4.170 0.054 0.000 0.251 76 I C 1.311 177.466 176.117 0.064 0.000 1.139 76 I CA 3.395 64.695 61.300 -0.000 0.000 1.438 76 I CB -0.301 37.667 38.000 -0.052 0.000 1.085 76 I HN -0.292 7.838 8.210 -0.132 0.000 0.427 77 I N 1.140 121.759 120.570 0.081 0.000 2.226 77 I HA -0.441 3.747 4.170 0.030 0.000 0.245 77 I C 2.062 178.194 176.117 0.025 0.000 1.100 77 I CA 1.935 63.269 61.300 0.057 0.000 1.374 77 I CB -1.548 36.498 38.000 0.077 0.000 1.057 77 I HN -0.471 7.783 8.210 0.074 0.000 0.413 78 K N -0.552 119.879 120.400 0.053 0.000 2.057 78 K HA -0.297 4.049 4.320 0.043 0.000 0.207 78 K C 2.700 179.328 176.600 0.046 0.000 1.049 78 K CA 2.626 58.950 56.287 0.061 0.000 0.931 78 K CB -0.620 31.947 32.500 0.112 0.000 0.714 78 K HN -0.045 8.153 8.250 0.067 0.091 0.440 79 V N -0.011 119.935 119.914 0.053 0.000 2.343 79 V HA -0.389 3.784 4.120 0.088 0.000 0.247 79 V C 2.132 178.076 176.094 -0.250 0.000 1.051 79 V CA 3.846 66.140 62.300 -0.010 0.000 1.036 79 V CB -0.765 31.114 31.823 0.094 0.000 0.654 79 V HN -0.259 7.893 8.190 0.076 0.083 0.451 80 I N 0.133 120.617 120.570 -0.143 0.000 2.179 80 I HA -0.460 3.666 4.170 -0.073 0.000 0.242 80 I C 2.734 178.795 176.117 -0.094 0.000 1.088 80 I CA 4.025 65.261 61.300 -0.107 0.000 1.357 80 I CB -0.400 37.526 38.000 -0.124 0.000 1.051 80 I HN -0.603 7.559 8.210 -0.081 0.000 0.409 81 R N -0.671 119.786 120.500 -0.072 0.000 2.073 81 R HA -0.349 3.970 4.340 -0.036 0.000 0.234 81 R C 2.741 179.020 176.300 -0.034 0.000 1.134 81 R CA 3.618 59.695 56.100 -0.039 0.000 0.952 81 R CB -0.281 30.013 30.300 -0.011 0.000 0.850 81 R HN 0.067 8.302 8.270 -0.058 0.000 0.433 82 N N -0.451 118.220 118.700 -0.049 0.000 2.166 82 N HA -0.238 4.574 4.740 0.119 0.000 0.186 82 N C 2.417 177.888 175.510 -0.064 0.000 1.019 82 N CA 2.974 56.056 53.050 0.054 0.000 0.856 82 N CB -0.458 38.188 38.487 0.266 0.000 0.993 82 N HN 0.103 8.446 8.380 -0.061 0.000 0.426 83 S N 0.961 116.290 115.700 -0.619 0.000 2.368 83 S HA -0.194 3.571 4.470 -1.176 0.000 0.224 83 S C 1.822 176.485 174.600 0.106 0.000 1.029 83 S CA 3.484 61.234 58.200 -0.750 0.000 0.988 83 S CB -0.224 62.363 63.200 -1.022 0.000 0.838 83 S HN -0.334 7.582 8.310 -0.656 0.000 0.462 84 L N 0.753 122.023 121.223 0.078 0.000 2.217 84 L HA -0.264 4.149 4.340 0.123 0.000 0.211 84 L C 2.238 179.158 176.870 0.082 0.000 1.107 84 L CA 2.787 57.679 54.840 0.087 0.000 0.783 84 L CB -0.662 41.394 42.059 -0.004 0.000 0.919 84 L HN -0.186 7.957 8.230 -0.021 0.075 0.442 85 E N -0.661 119.602 120.200 0.104 0.000 2.047 85 E HA -0.347 4.051 4.350 0.079 0.000 0.191 85 E C 2.590 179.309 176.600 0.199 0.000 0.987 85 E CA 3.168 59.644 56.400 0.126 0.000 0.799 85 E CB -0.606 29.175 29.700 0.135 0.000 0.752 85 E HN 0.222 8.519 8.360 0.082 0.112 0.449 86 H N 0.271 119.461 119.070 0.200 0.000 2.462 86 H HA -0.138 4.549 4.556 0.217 0.000 0.292 86 H C 1.649 177.139 175.328 0.271 0.000 1.049 86 H CA 2.751 58.968 56.048 0.282 0.000 1.334 86 H CB 0.031 30.074 29.762 0.469 0.000 1.404 86 H HN -0.488 8.018 8.280 0.377 0.000 0.544 87 A N -1.152 121.777 122.820 0.181 0.000 1.968 87 A HA -0.251 3.957 4.320 -0.186 0.000 0.217 87 A C 1.324 178.855 177.584 -0.088 0.000 1.169 87 A CA 2.928 54.920 52.037 -0.076 0.000 0.638 87 A CB -0.515 18.377 19.000 -0.180 0.000 0.812 87 A HN -0.120 8.057 8.150 0.268 0.134 0.446 88 I N -1.848 118.708 120.570 -0.024 0.000 2.353 88 I HA -0.322 4.052 4.170 -0.045 -0.231 0.248 88 I C 2.279 178.382 176.117 -0.023 0.000 1.119 88 I CA 3.090 64.375 61.300 -0.025 0.000 1.417 88 I CB 0.032 38.032 38.000 -0.001 0.000 1.078 88 I HN -0.423 7.714 8.210 0.022 0.086 0.421 89 D N 0.438 120.834 120.400 -0.006 0.000 2.123 89 D HA -0.248 4.401 4.640 0.016 0.000 0.196 89 D C 1.595 177.854 176.300 -0.068 0.000 0.992 89 D CA 2.981 56.977 54.000 -0.007 0.000 0.833 89 D CB 0.230 41.071 40.800 0.068 0.000 0.954 89 D HN -0.539 7.782 8.370 0.028 0.066 0.455 90 L N -3.667 117.468 121.223 -0.147 0.000 2.554 90 L HA -0.049 4.234 4.340 -0.096 0.000 0.226 90 L C -0.595 176.223 176.870 -0.087 0.000 1.137 90 L CA 0.424 55.185 54.840 -0.131 0.000 0.863 90 L CB 0.168 42.123 42.059 -0.173 0.000 0.985 90 L HN -0.420 7.600 8.230 -0.183 0.100 0.451 91 E N -6.181 113.972 120.200 -0.078 0.000 3.070 91 E HA -0.361 4.037 4.350 -0.056 -0.081 0.285 91 E C -0.222 176.331 176.600 -0.078 0.000 0.972 91 E CA 1.281 57.644 56.400 -0.062 0.000 0.915 91 E CB -2.713 26.961 29.700 -0.042 0.000 1.466 91 E HN -0.318 7.789 8.360 -0.079 0.206 0.432 92 L N -4.271 116.883 121.223 -0.115 0.000 2.056 92 L HA -0.208 4.066 4.340 -0.111 0.000 0.207 92 L C 0.104 176.900 176.870 -0.123 0.000 1.078 92 L CA 2.517 57.273 54.840 -0.140 0.000 0.749 92 L CB 0.744 42.657 42.059 -0.244 0.000 0.901 92 L HN -0.177 7.918 8.230 -0.133 0.056 0.433 93 I N -10.751 109.748 120.570 -0.120 0.000 2.740 93 I HA 0.418 4.534 4.170 -0.090 0.000 0.303 93 I C -0.343 175.731 176.117 -0.071 0.000 1.044 93 I CA -1.951 59.291 61.300 -0.097 0.000 1.064 93 I CB 2.853 40.786 38.000 -0.111 0.000 1.249 93 I HN -0.859 7.277 8.210 -0.124 0.000 0.433 94 T N -1.194 113.323 114.554 -0.061 0.000 3.054 94 T HA -0.088 4.238 4.350 -0.041 0.000 0.259 94 T C 0.172 174.847 174.700 -0.041 0.000 1.092 94 T CA 1.285 63.358 62.100 -0.046 0.000 1.121 94 T CB 0.313 69.156 68.868 -0.042 0.000 0.912 94 T HN 0.188 8.389 8.240 -0.065 0.000 0.489 95 K N 0.675 121.046 120.400 -0.049 0.000 2.525 95 K HA 0.060 4.360 4.320 -0.034 0.000 0.254 95 K C -1.917 174.650 176.600 -0.054 0.000 0.934 95 K CA -0.728 55.532 56.287 -0.044 0.000 0.802 95 K CB 2.371 34.845 32.500 -0.044 0.000 1.295 95 K HN -0.756 7.421 8.250 -0.060 0.037 0.433 96 N N 4.610 123.285 118.700 -0.043 0.000 2.405 96 N HA -0.031 4.673 4.740 -0.060 0.000 0.260 96 N C 0.807 176.282 175.510 -0.060 0.000 1.152 96 N CA -0.343 52.678 53.050 -0.048 0.000 0.948 96 N CB -0.292 38.180 38.487 -0.024 0.000 1.111 96 N HN 0.369 8.731 8.380 -0.031 0.000 0.485 97 V N 2.393 122.255 119.914 -0.087 0.000 3.510 97 V HA -0.013 4.062 4.120 -0.076 0.000 0.270 97 V C -0.570 175.477 176.094 -0.079 0.000 1.201 97 V CA 1.214 63.459 62.300 -0.091 0.000 1.166 97 V CB -0.813 30.934 31.823 -0.127 0.000 0.825 97 V HN 0.429 8.556 8.190 -0.106 0.000 0.484 98 A N -1.755 121.022 122.820 -0.072 0.000 2.431 98 A HA 0.311 4.604 4.320 -0.044 0.000 0.239 98 A C 0.814 178.381 177.584 -0.028 0.000 1.230 98 A CA -0.591 51.414 52.037 -0.053 0.000 0.928 98 A CB -0.332 18.625 19.000 -0.071 0.000 1.006 98 A HN -0.108 8.183 8.150 -0.075 -0.185 0.520 99 A N -0.242 122.562 122.820 -0.026 0.000 2.015 99 A HA -0.266 4.049 4.320 -0.007 0.000 0.219 99 A C 0.671 178.252 177.584 -0.006 0.000 1.163 99 A CA 2.773 54.802 52.037 -0.013 0.000 0.646 99 A CB -0.162 18.829 19.000 -0.014 0.000 0.806 99 A HN -0.531 7.452 8.150 -0.036 0.145 0.448 100 K N -6.337 114.057 120.400 -0.011 0.000 2.404 100 K HA 0.049 4.368 4.320 -0.001 0.000 0.194 100 K C -0.508 176.094 176.600 0.003 0.000 1.023 100 K CA -1.403 54.882 56.287 -0.005 0.000 1.094 100 K CB -0.762 31.732 32.500 -0.011 0.000 0.841 100 K HN 0.090 8.301 8.250 -0.018 0.028 0.523 101 T N 5.253 119.810 114.554 0.005 0.000 2.762 101 T HA 0.141 4.503 4.350 0.020 0.000 0.303 101 T C -1.486 173.230 174.700 0.026 0.000 0.977 101 T CA 0.306 62.417 62.100 0.018 0.000 0.961 101 T CB 0.072 68.953 68.868 0.021 0.000 0.944 101 T HN -0.480 7.551 8.240 -0.002 0.208 0.481 102 K N 5.426 125.844 120.400 0.029 0.000 2.346 102 K HA 0.295 4.639 4.320 0.041 0.000 0.238 102 K C -1.299 175.321 176.600 0.034 0.000 1.039 102 K CA -1.986 54.322 56.287 0.035 0.000 0.861 102 K CB 1.216 33.737 32.500 0.035 0.000 1.278 102 K HN -0.038 8.228 8.250 0.025 0.000 0.460 103 L N 1.029 122.273 121.223 0.034 0.000 2.513 103 L HA 0.107 4.460 4.340 0.020 0.000 0.272 103 L C -1.048 175.831 176.870 0.015 0.000 1.187 103 L CA -1.097 53.757 54.840 0.023 0.000 0.895 103 L CB -0.761 41.310 42.059 0.021 0.000 1.147 103 L HN 0.261 8.516 8.230 0.042 0.000 0.483 104 P HA -0.028 4.396 4.420 0.006 0.000 0.276 104 P C -1.311 175.989 177.300 0.000 0.000 1.264 104 P CA -0.636 62.465 63.100 0.003 0.000 0.815 104 P CB 0.686 32.385 31.700 -0.002 0.000 1.121 105 K N 0.208 120.607 120.400 -0.002 0.000 2.046 105 K HA -0.351 3.968 4.320 -0.002 0.000 0.248 105 K C -0.728 175.866 176.600 -0.010 0.000 1.123 105 K CA 1.220 57.505 56.287 -0.004 0.000 1.145 105 K CB -2.092 30.406 32.500 -0.003 0.000 1.028 105 K HN 0.154 8.403 8.250 -0.001 0.000 0.354 106 A N 5.063 127.875 122.820 -0.013 0.000 2.569 106 A HA 0.097 4.402 4.320 -0.024 0.000 0.292 106 A C -2.859 174.706 177.584 -0.031 0.000 1.032 106 A CA -0.473 51.551 52.037 -0.022 0.000 0.669 106 A CB 1.671 20.659 19.000 -0.020 0.000 1.290 106 A HN -0.316 7.828 8.150 -0.010 0.000 0.422 107 D N -0.485 119.884 120.400 -0.051 0.000 2.607 107 D HA 0.121 4.718 4.640 -0.072 0.000 0.253 107 D C -0.670 175.565 176.300 -0.109 0.000 1.171 107 D CA -1.083 52.866 54.000 -0.085 0.000 1.084 107 D CB 1.907 42.642 40.800 -0.108 0.000 1.203 107 D HN 0.113 8.453 8.370 -0.049 0.000 0.629 108 K N -2.318 117.958 120.400 -0.206 0.000 2.520 108 K HA 0.176 4.407 4.320 -0.148 0.000 0.256 108 K C -0.202 176.271 176.600 -0.211 0.000 1.033 108 K CA -1.026 55.096 56.287 -0.275 0.000 1.007 108 K CB 0.911 33.008 32.500 -0.671 0.000 1.330 108 K HN -0.029 8.069 8.250 -0.254 0.000 0.507 109 E N 1.690 121.804 120.200 -0.143 0.000 2.115 109 E HA 0.134 4.486 4.350 0.003 0.000 0.282 109 E C 0.420 177.095 176.600 0.124 0.000 0.987 109 E CA -1.826 54.587 56.400 0.020 0.000 0.797 109 E CB 0.358 30.117 29.700 0.098 0.000 1.086 109 E HN 0.387 8.655 8.360 -0.152 0.000 0.397 110 E N 6.191 126.444 120.200 0.088 0.000 2.267 110 E HA -0.273 4.197 4.350 0.200 0.000 0.197 110 E C 0.412 177.097 176.600 0.141 0.000 0.998 110 E CA 2.370 58.849 56.400 0.131 0.000 0.830 110 E CB -0.748 28.991 29.700 0.066 0.000 0.751 110 E HN 0.707 9.087 8.360 0.033 0.000 0.491 111 L N -1.506 119.795 121.223 0.131 0.000 2.022 111 L HA -0.128 4.273 4.340 0.102 0.000 0.204 111 L C 0.505 177.486 176.870 0.186 0.000 1.076 111 L CA 0.668 55.584 54.840 0.126 0.000 0.749 111 L CB 0.245 42.363 42.059 0.099 0.000 0.903 111 L HN -0.513 7.749 8.230 0.113 0.036 0.439 112 E N -1.982 118.346 120.200 0.212 0.000 2.105 112 E HA 0.031 4.509 4.350 0.214 0.000 0.285 112 E C -0.489 176.295 176.600 0.306 0.000 1.055 112 E CA -1.016 55.519 56.400 0.225 0.000 0.843 112 E CB 0.133 29.937 29.700 0.173 0.000 1.067 112 E HN -0.145 8.330 8.360 0.192 0.000 0.398 113 H N 4.873 123.984 119.070 0.068 0.000 2.211 113 H HA -0.026 4.120 4.556 -0.684 0.000 0.327 113 H C 0.259 175.566 175.328 -0.036 0.000 1.722 113 H CA -0.765 55.136 56.048 -0.246 0.000 1.437 113 H CB 0.833 30.392 29.762 -0.339 0.000 1.716 113 H HN 0.293 8.777 8.280 0.341 0.000 0.618 114 H N -4.427 114.532 119.070 -0.184 0.000 2.944 114 H HA -0.224 4.214 4.556 -0.197 0.000 0.313 114 H C -1.388 173.798 175.328 -0.237 0.000 1.293 114 H CA 0.378 56.301 56.048 -0.209 0.000 1.173 114 H CB -2.505 27.158 29.762 -0.165 0.000 1.420 114 H HN 0.328 8.398 8.280 -0.351 0.000 0.432 115 H N -0.287 118.727 119.070 -0.094 0.000 2.934 115 H HA 0.115 4.680 4.556 0.015 0.000 0.273 115 H C -0.295 175.031 175.328 -0.002 0.000 1.121 115 H CA -1.048 55.001 56.048 0.002 0.000 1.451 115 H CB -0.015 29.816 29.762 0.116 0.000 1.469 115 H HN -0.117 8.044 8.280 -0.198 0.000 0.476 116 H N 6.367 125.628 119.070 0.318 0.000 2.864 116 H HA 0.075 4.724 4.556 0.156 0.000 0.281 116 H C -1.000 174.488 175.328 0.267 0.000 1.093 116 H CA -0.305 55.874 56.048 0.218 0.000 1.453 116 H CB -0.595 29.265 29.762 0.163 0.000 1.462 116 H HN 0.450 8.794 8.280 0.108 0.000 0.480 117 H N 0.117 119.303 119.070 0.195 0.000 3.085 117 H HA 0.129 4.784 4.556 0.165 0.000 0.356 117 H C -1.293 174.129 175.328 0.156 0.000 1.178 117 H CA -1.420 54.721 56.048 0.155 0.000 1.214 117 H CB 1.212 31.038 29.762 0.107 0.000 1.881 117 H HN 0.076 8.375 8.280 0.031 0.000 0.538 118 H N 0.000 119.122 119.070 0.087 0.000 2.539 118 H HA 0.000 4.548 4.556 -0.013 0.000 0.296 118 H CA 0.000 56.067 56.048 0.032 0.000 1.023 118 H CB 0.000 29.797 29.762 0.058 0.000 1.292 118 H HN 0.000 8.475 8.280 0.324 0.000 0.496