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 2kdx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMHEYSVVS SLIALCEEHA KKNQAHKIER VVVGIGERSA MDKSLFVSAF DATA SEQUENCE ETFREESLVC KDAILDIVDE KVELECKDCS HVFKPNALDY GVCEKCHSKN DATA SEQUENCE VIITQGNEMR LLSLEMLAE 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 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 1 G C 0.000 174.919 174.900 0.032 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 S N 1.035 116.757 115.700 0.037 0.000 2.536 2 S HA 0.201 4.707 4.470 0.060 0.000 0.287 2 S C 0.621 175.266 174.600 0.075 0.000 1.101 2 S CA -0.162 58.072 58.200 0.056 0.000 0.950 2 S CB 1.576 64.806 63.200 0.049 0.000 1.056 2 S HN 0.005 8.332 8.310 0.028 0.000 0.481 3 M N 7.169 126.828 119.600 0.097 0.000 3.168 3 M HA 0.094 4.605 4.480 0.051 0.000 0.202 3 M C 0.280 176.628 176.300 0.081 0.000 1.310 3 M CA -0.211 55.155 55.300 0.109 0.000 1.302 3 M CB -1.711 31.024 32.600 0.226 0.000 1.484 3 M HN 0.657 9.006 8.290 0.099 0.000 0.434 4 H N 2.394 121.454 119.070 -0.017 0.000 2.422 4 H HA -0.341 4.217 4.556 0.004 0.000 0.298 4 H C 1.441 176.748 175.328 -0.035 0.000 1.098 4 H CA 4.263 60.300 56.048 -0.017 0.000 1.315 4 H CB 0.455 30.204 29.762 -0.021 0.000 1.382 4 H HN -0.139 8.134 8.280 0.165 0.106 0.523 5 E N -1.320 118.807 120.200 -0.120 0.000 2.267 5 E HA -0.292 3.980 4.350 -0.130 0.000 0.197 5 E C 0.630 177.116 176.600 -0.190 0.000 0.998 5 E CA 2.388 58.657 56.400 -0.218 0.000 0.830 5 E CB -0.695 28.808 29.700 -0.327 0.000 0.751 5 E HN 0.611 8.920 8.360 -0.059 0.015 0.491 6 Y N -3.191 117.112 120.300 0.004 0.000 2.467 6 Y HA 0.242 4.800 4.550 0.012 0.000 0.250 6 Y C 1.122 176.937 175.900 -0.142 0.000 1.155 6 Y CA -2.141 55.932 58.100 -0.044 0.000 1.249 6 Y CB -0.093 38.345 38.460 -0.037 0.000 1.146 6 Y HN -0.287 7.775 8.280 -0.092 0.163 0.524 7 S N 2.182 117.864 115.700 -0.029 0.000 2.348 7 S HA -0.335 4.098 4.470 -0.061 0.000 0.221 7 S C 1.809 176.377 174.600 -0.053 0.000 1.033 7 S CA 4.097 62.247 58.200 -0.084 0.000 1.010 7 S CB -0.258 62.838 63.200 -0.172 0.000 0.891 7 S HN -0.373 7.750 8.310 -0.090 0.132 0.442 8 V N 1.182 121.070 119.914 -0.043 0.000 2.332 8 V HA -0.401 3.738 4.120 0.033 0.000 0.248 8 V C 1.075 177.287 176.094 0.197 0.000 1.055 8 V CA 3.365 65.707 62.300 0.069 0.000 1.038 8 V CB -0.070 31.793 31.823 0.067 0.000 0.651 8 V HN -0.570 7.542 8.190 -0.131 0.000 0.450 9 V N -0.449 119.596 119.914 0.219 0.000 2.214 9 V HA -0.639 3.665 4.120 0.306 0.000 0.245 9 V C 1.514 177.631 176.094 0.038 0.000 1.047 9 V CA 4.578 66.998 62.300 0.200 0.000 0.998 9 V CB -0.281 31.677 31.823 0.225 0.000 0.633 9 V HN -0.361 7.951 8.190 0.203 0.000 0.446 10 S N -1.099 114.513 115.700 -0.147 0.000 2.374 10 S HA -0.511 3.777 4.470 -0.303 0.000 0.227 10 S C 2.005 176.550 174.600 -0.091 0.000 1.037 10 S CA 3.395 61.454 58.200 -0.234 0.000 1.024 10 S CB -0.334 62.670 63.200 -0.326 0.000 0.861 10 S HN -0.101 8.106 8.310 -0.172 0.000 0.456 11 S N 2.141 117.821 115.700 -0.033 0.000 2.351 11 S HA -0.336 4.120 4.470 -0.024 0.000 0.220 11 S C 2.017 176.641 174.600 0.041 0.000 1.035 11 S CA 3.372 61.572 58.200 -0.000 0.000 1.031 11 S CB -0.172 63.035 63.200 0.013 0.000 0.928 11 S HN -0.307 7.984 8.310 -0.031 0.000 0.433 12 L N 0.726 122.019 121.223 0.117 0.000 2.012 12 L HA -0.434 4.003 4.340 0.163 0.000 0.210 12 L C 1.980 178.947 176.870 0.162 0.000 1.073 12 L CA 3.454 58.411 54.840 0.194 0.000 0.748 12 L CB 0.016 42.285 42.059 0.349 0.000 0.891 12 L HN -0.336 7.978 8.230 0.140 0.000 0.431 13 I N -1.897 118.722 120.570 0.083 0.000 2.226 13 I HA -0.541 3.600 4.170 -0.049 0.000 0.245 13 I C 1.851 177.950 176.117 -0.031 0.000 1.100 13 I CA 4.118 65.392 61.300 -0.043 0.000 1.374 13 I CB -0.503 37.400 38.000 -0.162 0.000 1.057 13 I HN -0.275 7.990 8.210 0.091 0.000 0.413 14 A N 0.517 123.316 122.820 -0.035 0.000 1.902 14 A HA -0.313 3.979 4.320 -0.047 0.000 0.217 14 A C 1.937 179.488 177.584 -0.055 0.000 1.181 14 A CA 3.167 55.176 52.037 -0.045 0.000 0.623 14 A CB -0.579 18.389 19.000 -0.054 0.000 0.818 14 A HN -0.018 8.110 8.150 -0.036 0.000 0.443 15 L N -1.661 119.535 121.223 -0.045 0.000 2.012 15 L HA -0.321 3.874 4.340 -0.241 0.000 0.210 15 L C 2.179 179.019 176.870 -0.051 0.000 1.073 15 L CA 3.193 57.965 54.840 -0.113 0.000 0.748 15 L CB -1.299 40.746 42.059 -0.023 0.000 0.891 15 L HN 0.149 8.373 8.230 -0.010 0.000 0.431 16 C N -1.176 118.182 119.300 0.097 0.000 2.393 16 C HA -0.507 4.101 4.460 0.247 0.000 0.276 16 C C 2.188 177.220 174.990 0.071 0.000 1.215 16 C CA 5.008 64.111 59.018 0.141 0.000 1.743 16 C CB -1.832 25.977 27.740 0.115 0.000 2.044 16 C HN 0.464 8.755 8.230 0.101 0.000 0.464 17 E N 0.076 120.284 120.200 0.013 0.000 2.058 17 E HA -0.381 3.976 4.350 0.011 0.000 0.194 17 E C 2.252 178.841 176.600 -0.019 0.000 0.997 17 E CA 3.501 59.900 56.400 -0.002 0.000 0.801 17 E CB -0.321 29.370 29.700 -0.014 0.000 0.746 17 E HN -0.468 7.892 8.360 0.001 0.000 0.450 18 E N -1.349 118.812 120.200 -0.066 0.000 2.106 18 E HA -0.275 4.037 4.350 -0.064 0.000 0.192 18 E C 2.926 179.470 176.600 -0.093 0.000 0.984 18 E CA 2.470 58.806 56.400 -0.106 0.000 0.806 18 E CB -0.222 29.374 29.700 -0.174 0.000 0.750 18 E HN -0.128 8.184 8.360 -0.080 0.000 0.458 19 H N -1.093 117.965 119.070 -0.020 0.000 2.357 19 H HA -0.177 4.362 4.556 -0.028 0.000 0.301 19 H C 2.205 177.494 175.328 -0.064 0.000 1.082 19 H CA 2.874 58.904 56.048 -0.030 0.000 1.342 19 H CB -0.005 29.749 29.762 -0.013 0.000 1.389 19 H HN 0.181 8.400 8.280 -0.101 0.000 0.511 20 A N -0.951 121.900 122.820 0.051 0.000 1.930 20 A HA -0.220 4.062 4.320 -0.063 0.000 0.217 20 A C 1.437 178.866 177.584 -0.259 0.000 1.175 20 A CA 3.039 55.033 52.037 -0.072 0.000 0.627 20 A CB -0.314 18.661 19.000 -0.042 0.000 0.815 20 A HN 0.194 8.391 8.150 0.078 0.000 0.443 21 K N -2.155 118.128 120.400 -0.195 0.000 2.097 21 K HA -0.328 3.671 4.320 -0.534 0.000 0.205 21 K C 2.125 178.641 176.600 -0.140 0.000 1.050 21 K CA 2.883 59.038 56.287 -0.219 0.000 0.938 21 K CB -0.555 31.936 32.500 -0.015 0.000 0.718 21 K HN -0.350 7.849 8.250 -0.084 0.000 0.442 22 K N -1.503 118.857 120.400 -0.066 0.000 2.116 22 K HA -0.149 4.164 4.320 -0.012 0.000 0.203 22 K C 1.520 178.106 176.600 -0.024 0.000 1.052 22 K CA 1.801 58.078 56.287 -0.018 0.000 0.952 22 K CB -0.344 32.169 32.500 0.021 0.000 0.729 22 K HN -0.716 7.383 8.250 -0.048 0.121 0.446 23 N N -2.684 115.993 118.700 -0.039 0.000 2.521 23 N HA -0.068 4.658 4.740 -0.024 0.000 0.188 23 N C -0.810 174.652 175.510 -0.081 0.000 1.146 23 N CA -0.096 52.927 53.050 -0.046 0.000 0.893 23 N CB 0.165 38.629 38.487 -0.037 0.000 0.975 23 N HN -0.308 8.051 8.380 -0.035 0.000 0.451 24 Q N -6.494 113.209 119.800 -0.162 0.000 2.480 24 Q HA -0.358 3.789 4.340 -0.450 -0.077 0.265 24 Q C -0.780 175.109 176.000 -0.184 0.000 1.072 24 Q CA 1.249 56.930 55.803 -0.202 0.000 1.018 24 Q CB -2.670 26.080 28.738 0.019 0.000 1.433 24 Q HN 0.004 8.043 8.270 -0.187 0.120 0.513 25 A N -0.627 122.047 122.820 -0.244 0.000 1.935 25 A HA -0.133 4.181 4.320 -0.010 0.000 0.214 25 A C 0.537 178.107 177.584 -0.023 0.000 1.178 25 A CA 1.171 53.155 52.037 -0.088 0.000 0.640 25 A CB 0.667 19.626 19.000 -0.067 0.000 0.825 25 A HN 0.178 8.118 8.150 -0.313 0.022 0.447 26 H N -6.747 112.335 119.070 0.019 0.000 2.845 26 H HA -0.465 4.101 4.556 0.016 0.000 0.296 26 H C -1.790 173.546 175.328 0.014 0.000 1.116 26 H CA 1.770 57.827 56.048 0.015 0.000 1.162 26 H CB -2.019 27.749 29.762 0.009 0.000 1.338 26 H HN -0.233 7.582 8.280 -0.606 0.102 0.370 27 K N -5.757 114.679 120.400 0.061 0.000 2.522 27 K HA 0.409 4.901 4.320 0.049 -0.143 0.275 27 K C -2.348 174.271 176.600 0.032 0.000 1.006 27 K CA -1.443 54.872 56.287 0.047 0.000 0.890 27 K CB 4.438 36.965 32.500 0.046 0.000 1.475 27 K HN -0.640 7.555 8.250 0.016 0.065 0.441 28 I N -3.005 117.587 120.570 0.037 0.000 3.133 28 I HA 0.212 4.405 4.170 0.038 0.000 0.311 28 I C -0.333 175.809 176.117 0.040 0.000 1.072 28 I CA -3.099 58.228 61.300 0.044 0.000 1.015 28 I CB 2.843 40.883 38.000 0.067 0.000 1.233 28 I HN -0.042 8.190 8.210 0.037 0.000 0.473 29 E N 1.276 121.501 120.200 0.041 0.000 2.713 29 E HA 0.175 4.546 4.350 0.036 0.000 0.201 29 E C -0.532 176.096 176.600 0.047 0.000 0.935 29 E CA -0.061 56.361 56.400 0.037 0.000 1.273 29 E CB 3.431 33.146 29.700 0.024 0.000 1.221 29 E HN 0.534 8.844 8.360 0.044 0.076 0.547 30 R N -1.681 118.848 120.500 0.049 0.000 2.774 30 R HA 0.690 5.232 4.340 0.063 -0.164 0.272 30 R C -2.185 174.152 176.300 0.060 0.000 1.000 30 R CA -1.247 54.884 56.100 0.050 0.000 0.906 30 R CB 4.505 34.821 30.300 0.025 0.000 1.227 30 R HN -0.481 7.708 8.270 0.042 0.106 0.468 31 V N -2.533 117.411 119.914 0.051 0.000 2.823 31 V HA 0.684 4.824 4.120 0.033 0.000 0.312 31 V C -2.463 173.615 176.094 -0.026 0.000 1.072 31 V CA -2.149 60.165 62.300 0.024 0.000 0.937 31 V CB 3.671 35.526 31.823 0.054 0.000 1.013 31 V HN 0.634 8.846 8.190 0.037 0.000 0.430 32 V N 3.179 123.083 119.914 -0.017 0.000 2.531 32 V HA 0.715 5.006 4.120 -0.027 -0.187 0.301 32 V C -1.645 174.440 176.094 -0.015 0.000 1.034 32 V CA -1.875 60.413 62.300 -0.019 0.000 0.865 32 V CB 2.420 34.235 31.823 -0.012 0.000 0.995 32 V HN 0.788 8.977 8.190 -0.002 0.000 0.424 33 V N 6.356 126.261 119.914 -0.015 0.000 3.001 33 V HA 0.521 4.715 4.120 -0.022 -0.088 0.314 33 V C -2.458 173.615 176.094 -0.035 0.000 1.099 33 V CA -3.305 58.984 62.300 -0.019 0.000 0.989 33 V CB 4.482 36.314 31.823 0.015 0.000 1.040 33 V HN 0.922 9.103 8.190 -0.016 0.000 0.434 34 G N 3.665 112.430 108.800 -0.058 0.000 2.605 34 G HA2 0.718 4.826 3.960 -0.046 0.000 0.304 34 G HA3 0.718 4.646 3.960 -0.052 0.000 0.304 34 G C -2.472 172.374 174.900 -0.089 0.000 1.333 34 G CA -1.149 43.915 45.100 -0.060 0.000 0.973 34 G HN 0.754 9.002 8.290 -0.070 0.000 0.507 35 I N 4.769 125.290 120.570 -0.083 0.000 2.355 35 I HA 0.295 4.389 4.170 -0.126 0.000 0.288 35 I C -1.052 175.026 176.117 -0.066 0.000 0.999 35 I CA -1.635 59.606 61.300 -0.098 0.000 1.163 35 I CB 1.991 39.928 38.000 -0.105 0.000 1.316 35 I HN 0.642 8.817 8.210 -0.059 0.000 0.454 36 G N 5.896 114.656 108.800 -0.066 0.000 2.441 36 G HA2 -0.036 4.062 3.960 -0.044 0.000 0.243 36 G HA3 -0.036 3.942 3.960 -0.052 -0.049 0.243 36 G C 0.375 175.251 174.900 -0.040 0.000 1.281 36 G CA -0.211 44.859 45.100 -0.050 0.000 0.854 36 G HN 0.278 8.520 8.290 -0.081 0.000 0.560 37 E N 3.638 123.819 120.200 -0.030 0.000 2.511 37 E HA -0.096 4.241 4.350 -0.021 0.000 0.196 37 E C 0.763 177.351 176.600 -0.020 0.000 1.066 37 E CA 1.208 57.594 56.400 -0.022 0.000 0.871 37 E CB -0.067 29.624 29.700 -0.016 0.000 0.863 37 E HN 0.129 8.471 8.360 -0.030 0.000 0.520 38 R N -2.136 118.349 120.500 -0.025 0.000 2.437 38 R HA 0.171 4.500 4.340 -0.018 0.000 0.257 38 R C 1.076 177.360 176.300 -0.026 0.000 0.927 38 R CA -1.270 54.816 56.100 -0.023 0.000 1.078 38 R CB 0.234 30.520 30.300 -0.024 0.000 1.161 38 R HN -0.558 7.606 8.270 -0.030 0.088 0.529 39 S N -0.447 115.234 115.700 -0.033 0.000 2.447 39 S HA -0.182 4.360 4.470 -0.035 -0.092 0.233 39 S C 0.744 175.328 174.600 -0.027 0.000 1.006 39 S CA 2.018 60.196 58.200 -0.036 0.000 0.957 39 S CB 0.683 63.850 63.200 -0.054 0.000 0.773 39 S HN -0.385 7.787 8.310 -0.036 0.117 0.507 40 A N 0.263 123.071 122.820 -0.021 0.000 3.100 40 A HA -0.352 3.962 4.320 -0.010 0.000 0.268 40 A C -0.749 176.830 177.584 -0.008 0.000 1.227 40 A CA 1.263 53.293 52.037 -0.012 0.000 0.967 40 A CB -1.589 17.406 19.000 -0.009 0.000 1.066 40 A HN 0.182 8.270 8.150 -0.022 0.049 0.787 41 M N -0.669 118.921 119.600 -0.016 0.000 2.217 41 M HA -0.108 4.374 4.480 0.004 0.000 0.354 41 M C -0.214 176.093 176.300 0.011 0.000 1.225 41 M CA 0.134 55.429 55.300 -0.008 0.000 1.137 41 M CB 0.406 32.983 32.600 -0.039 0.000 1.576 41 M HN -0.751 7.446 8.290 -0.028 0.076 0.461 42 D N 4.179 124.600 120.400 0.035 0.000 2.344 42 D HA 0.084 4.747 4.640 0.038 0.000 0.253 42 D C 0.824 177.178 176.300 0.091 0.000 1.255 42 D CA 0.427 54.458 54.000 0.052 0.000 0.894 42 D CB 0.284 41.115 40.800 0.052 0.000 1.067 42 D HN 0.218 8.611 8.370 0.038 0.000 0.492 43 K N 4.245 124.694 120.400 0.081 0.000 2.113 43 K HA -0.451 3.979 4.320 0.183 0.000 0.208 43 K C 1.445 178.130 176.600 0.143 0.000 1.047 43 K CA 3.322 59.685 56.287 0.126 0.000 0.928 43 K CB -0.441 32.105 32.500 0.076 0.000 0.716 43 K HN 0.157 8.437 8.250 0.050 0.000 0.446 44 S N -0.382 115.372 115.700 0.090 0.000 2.368 44 S HA -0.241 4.263 4.470 0.057 0.000 0.225 44 S C 1.817 176.466 174.600 0.082 0.000 1.030 44 S CA 2.799 61.040 58.200 0.070 0.000 0.999 44 S CB -0.453 62.777 63.200 0.050 0.000 0.844 44 S HN -0.193 8.146 8.310 0.073 0.014 0.459 45 L N 1.358 122.642 121.223 0.102 0.000 2.017 45 L HA -0.270 4.126 4.340 0.093 0.000 0.208 45 L C 1.196 178.162 176.870 0.159 0.000 1.073 45 L CA 2.753 57.662 54.840 0.115 0.000 0.745 45 L CB -0.463 41.658 42.059 0.104 0.000 0.894 45 L HN -0.826 7.373 8.230 0.100 0.091 0.432 46 F N -0.260 119.723 119.950 0.055 0.000 2.069 46 F HA -0.437 4.147 4.527 0.095 0.000 0.298 46 F C 1.525 177.385 175.800 0.101 0.000 1.113 46 F CA 3.570 61.611 58.000 0.068 0.000 1.214 46 F CB -0.182 38.830 39.000 0.020 0.000 0.978 46 F HN -0.315 8.163 8.300 0.297 0.000 0.474 47 V N -0.242 119.540 119.914 -0.219 0.000 2.332 47 V HA -0.579 3.230 4.120 -0.520 0.000 0.248 47 V C 1.240 177.303 176.094 -0.053 0.000 1.055 47 V CA 3.642 65.794 62.300 -0.246 0.000 1.038 47 V CB -0.862 30.903 31.823 -0.097 0.000 0.651 47 V HN 0.067 8.295 8.190 0.064 0.000 0.450 48 S N -0.401 115.303 115.700 0.007 0.000 2.399 48 S HA -0.385 4.107 4.470 0.037 0.000 0.231 48 S C 1.928 176.566 174.600 0.063 0.000 1.022 48 S CA 3.600 61.824 58.200 0.041 0.000 0.983 48 S CB -0.541 62.689 63.200 0.049 0.000 0.803 48 S HN -0.052 8.269 8.310 0.019 0.000 0.480 49 A N 1.826 124.705 122.820 0.098 0.000 1.872 49 A HA -0.223 4.221 4.320 0.207 0.000 0.214 49 A C 1.351 179.046 177.584 0.186 0.000 1.187 49 A CA 2.962 55.122 52.037 0.204 0.000 0.614 49 A CB -1.059 18.149 19.000 0.347 0.000 0.826 49 A HN -0.342 7.732 8.150 0.064 0.114 0.442 50 F N -0.378 119.488 119.950 -0.140 0.000 2.095 50 F HA -0.466 4.020 4.527 -0.067 0.000 0.298 50 F C 1.828 177.589 175.800 -0.066 0.000 1.104 50 F CA 3.787 61.693 58.000 -0.156 0.000 1.232 50 F CB 0.397 39.157 39.000 -0.400 0.000 0.987 50 F HN -0.049 8.239 8.300 -0.020 0.000 0.475 51 E N -4.019 116.256 120.200 0.125 0.000 2.153 51 E HA -0.343 3.979 4.350 -0.047 0.000 0.194 51 E C 2.295 178.851 176.600 -0.073 0.000 0.988 51 E CA 2.576 58.982 56.400 0.011 0.000 0.811 51 E CB -0.666 29.072 29.700 0.063 0.000 0.746 51 E HN 0.270 8.756 8.360 0.209 0.000 0.466 52 T N 2.301 116.814 114.554 -0.069 0.000 2.668 52 T HA -0.253 3.998 4.350 -0.165 0.000 0.262 52 T C 1.811 176.357 174.700 -0.258 0.000 1.045 52 T CA 4.206 66.202 62.100 -0.175 0.000 1.152 52 T CB 0.005 68.745 68.868 -0.214 0.000 0.864 52 T HN -0.526 7.598 8.240 -0.009 0.110 0.419 53 F N 0.367 120.210 119.950 -0.179 0.000 2.699 53 F HA -0.072 4.345 4.527 -0.184 0.000 0.298 53 F C 1.679 177.343 175.800 -0.227 0.000 1.154 53 F CA 1.819 59.699 58.000 -0.200 0.000 1.457 53 F CB -0.364 38.519 39.000 -0.196 0.000 1.106 53 F HN -0.071 8.258 8.300 0.048 0.000 0.585 54 R N 0.641 121.053 120.500 -0.146 0.000 2.117 54 R HA -0.480 3.659 4.340 -0.336 0.000 0.243 54 R C 1.525 177.746 176.300 -0.132 0.000 1.143 54 R CA 3.493 59.449 56.100 -0.239 0.000 0.968 54 R CB -0.764 29.371 30.300 -0.275 0.000 0.863 54 R HN -0.335 7.675 8.270 -0.164 0.162 0.444 55 E N -3.663 116.477 120.200 -0.100 0.000 2.401 55 E HA -0.250 4.058 4.350 -0.069 0.000 0.199 55 E C 0.732 177.304 176.600 -0.047 0.000 1.023 55 E CA 1.758 58.113 56.400 -0.075 0.000 0.859 55 E CB -0.636 29.010 29.700 -0.089 0.000 0.780 55 E HN -0.389 7.878 8.360 -0.117 0.023 0.523 56 E N -1.209 118.978 120.200 -0.022 0.000 2.204 56 E HA -0.194 4.159 4.350 0.005 0.000 0.195 56 E C 0.011 176.602 176.600 -0.016 0.000 0.990 56 E CA 1.656 58.056 56.400 0.000 0.000 0.821 56 E CB 0.576 30.297 29.700 0.036 0.000 0.750 56 E HN -0.517 7.766 8.360 -0.018 0.066 0.477 57 S N -1.440 114.241 115.700 -0.031 0.000 2.614 57 S HA 0.157 4.619 4.470 -0.013 0.000 0.288 57 S C -0.843 173.744 174.600 -0.022 0.000 1.137 57 S CA -1.310 56.876 58.200 -0.023 0.000 0.992 57 S CB 2.054 65.238 63.200 -0.026 0.000 1.026 57 S HN -0.644 7.604 8.310 -0.046 0.034 0.486 58 L N 5.130 126.348 121.223 -0.008 0.000 2.083 58 L HA -0.156 4.176 4.340 -0.013 0.000 0.209 58 L C 1.396 178.269 176.870 0.006 0.000 1.083 58 L CA 2.969 57.806 54.840 -0.004 0.000 0.752 58 L CB -0.664 41.396 42.059 0.001 0.000 0.899 58 L HN 0.736 8.964 8.230 -0.002 0.000 0.433 59 V N -6.556 113.370 119.914 0.021 0.000 2.759 59 V HA -0.158 3.988 4.120 0.044 0.000 0.256 59 V C 2.031 178.133 176.094 0.012 0.000 1.080 59 V CA 2.312 64.632 62.300 0.034 0.000 1.101 59 V CB -1.306 30.550 31.823 0.055 0.000 0.698 59 V HN -0.122 8.062 8.190 0.023 0.020 0.477 60 C N -0.721 118.569 119.300 -0.016 0.000 2.485 60 C HA -0.186 4.257 4.460 -0.028 0.000 0.277 60 C C 1.516 176.471 174.990 -0.058 0.000 1.376 60 C CA 2.643 61.630 59.018 -0.051 0.000 1.759 60 C CB -0.793 26.883 27.740 -0.106 0.000 1.970 60 C HN -0.439 7.627 8.230 -0.019 0.152 0.509 61 K N -1.240 119.134 120.400 -0.044 0.000 2.211 61 K HA -0.195 4.085 4.320 -0.066 0.000 0.203 61 K C 0.134 176.725 176.600 -0.014 0.000 1.050 61 K CA 2.532 58.794 56.287 -0.041 0.000 0.945 61 K CB -0.348 32.131 32.500 -0.035 0.000 0.732 61 K HN -0.747 7.482 8.250 -0.034 0.000 0.451 62 D N -0.252 120.149 120.400 0.002 0.000 2.619 62 D HA 0.052 4.702 4.640 0.017 0.000 0.224 62 D C -2.274 174.047 176.300 0.035 0.000 1.133 62 D CA -0.970 53.041 54.000 0.018 0.000 1.017 62 D CB -1.157 39.654 40.800 0.018 0.000 1.077 62 D HN -0.218 8.125 8.370 0.001 0.028 0.503 63 A N -0.268 122.583 122.820 0.052 0.000 2.602 63 A HA 0.350 4.885 4.320 0.082 -0.166 0.290 63 A C -2.121 175.536 177.584 0.121 0.000 1.114 63 A CA -1.010 51.085 52.037 0.096 0.000 0.683 63 A CB 2.976 22.060 19.000 0.140 0.000 1.281 63 A HN -0.734 7.401 8.150 0.042 0.040 0.416 64 I N -1.676 118.973 120.570 0.132 0.000 2.769 64 I HA 0.365 4.627 4.170 0.153 0.000 0.298 64 I C -1.729 174.434 176.117 0.076 0.000 1.128 64 I CA -2.068 59.301 61.300 0.115 0.000 1.031 64 I CB 4.892 42.927 38.000 0.058 0.000 1.235 64 I HN -0.043 8.240 8.210 0.121 0.000 0.423 65 L N 4.139 125.350 121.223 -0.020 0.000 2.280 65 L HA 0.524 4.918 4.340 -0.206 -0.178 0.287 65 L C -1.778 175.024 176.870 -0.113 0.000 1.023 65 L CA -1.166 53.540 54.840 -0.223 0.000 0.819 65 L CB 1.584 43.202 42.059 -0.735 0.000 1.212 65 L HN 0.396 8.637 8.230 0.018 0.000 0.420 66 D N 8.940 129.296 120.400 -0.073 0.000 2.392 66 D HA 0.254 4.882 4.640 -0.020 0.000 0.228 66 D C -1.641 174.649 176.300 -0.017 0.000 1.074 66 D CA -0.810 53.172 54.000 -0.030 0.000 0.838 66 D CB 2.057 42.847 40.800 -0.017 0.000 1.067 66 D HN 0.732 9.055 8.370 -0.079 0.000 0.511 67 I N 6.063 126.633 120.570 0.001 0.000 2.291 67 I HA 0.034 4.344 4.170 0.012 -0.133 0.292 67 I C -0.369 175.748 176.117 -0.000 0.000 1.064 67 I CA -0.404 60.904 61.300 0.013 0.000 1.269 67 I CB -0.126 37.898 38.000 0.041 0.000 1.418 67 I HN 0.617 8.828 8.210 0.002 0.000 0.485 68 V N 9.713 129.622 119.914 -0.010 0.000 2.479 68 V HA -0.116 3.998 4.120 -0.009 0.000 0.281 68 V C -1.114 174.970 176.094 -0.018 0.000 1.031 68 V CA 0.173 62.465 62.300 -0.013 0.000 1.038 68 V CB 0.574 32.387 31.823 -0.017 0.000 0.981 68 V HN 0.702 8.884 8.190 -0.013 0.000 0.478 69 D N 8.616 129.008 120.400 -0.013 0.000 2.342 69 D HA -0.079 4.673 4.640 -0.019 -0.124 0.260 69 D C -0.499 175.790 176.300 -0.019 0.000 1.278 69 D CA 0.637 54.628 54.000 -0.015 0.000 0.910 69 D CB 0.200 40.995 40.800 -0.009 0.000 1.079 69 D HN 0.323 8.688 8.370 -0.009 0.000 0.496 70 E N 7.211 127.395 120.200 -0.027 0.000 2.242 70 E HA 0.197 4.533 4.350 -0.024 0.000 0.275 70 E C -0.245 176.339 176.600 -0.026 0.000 1.002 70 E CA -1.060 55.324 56.400 -0.028 0.000 0.841 70 E CB 2.395 32.072 29.700 -0.038 0.000 1.109 70 E HN 0.345 8.582 8.360 -0.032 0.105 0.394 71 K N -0.130 120.255 120.400 -0.024 0.000 2.140 71 K HA 0.295 4.822 4.320 -0.018 -0.218 0.237 71 K C 0.300 176.882 176.600 -0.029 0.000 1.045 71 K CA -1.284 54.990 56.287 -0.022 0.000 0.896 71 K CB 1.153 33.643 32.500 -0.016 0.000 1.122 71 K HN 0.130 8.365 8.250 -0.024 0.000 0.503 72 V N -1.721 118.176 119.914 -0.027 0.000 2.581 72 V HA 0.329 4.620 4.120 -0.045 -0.198 0.303 72 V C -0.798 175.267 176.094 -0.048 0.000 1.041 72 V CA -0.838 61.440 62.300 -0.037 0.000 0.907 72 V CB 1.827 33.633 31.823 -0.029 0.000 0.994 72 V HN 0.255 8.434 8.190 -0.019 0.000 0.442 73 E N 4.894 125.047 120.200 -0.078 0.000 2.308 73 E HA 0.448 4.730 4.350 -0.114 0.000 0.275 73 E C -2.109 174.378 176.600 -0.190 0.000 0.890 73 E CA -1.048 55.279 56.400 -0.121 0.000 0.754 73 E CB 4.598 34.233 29.700 -0.109 0.000 1.207 73 E HN 0.683 8.903 8.360 -0.078 0.094 0.426 74 L N 4.922 125.948 121.223 -0.328 0.000 2.294 74 L HA 0.559 4.898 4.340 -0.312 -0.187 0.283 74 L C -1.224 175.296 176.870 -0.583 0.000 1.015 74 L CA -1.254 53.298 54.840 -0.479 0.000 0.831 74 L CB 0.991 42.634 42.059 -0.693 0.000 1.217 74 L HN 0.876 8.892 8.230 -0.356 0.000 0.420 75 E N 4.011 124.000 120.200 -0.352 0.000 2.277 75 E HA 0.312 4.482 4.350 -0.300 0.000 0.274 75 E C -1.694 174.786 176.600 -0.201 0.000 1.022 75 E CA -1.025 55.217 56.400 -0.264 0.000 0.853 75 E CB 3.258 32.862 29.700 -0.160 0.000 1.086 75 E HN 0.615 8.816 8.360 -0.265 0.000 0.397 76 C N 4.650 123.881 119.300 -0.116 0.000 2.350 76 C HA 0.299 4.746 4.460 -0.021 0.000 0.348 76 C C 1.383 176.364 174.990 -0.015 0.000 1.260 76 C CA -1.442 57.563 59.018 -0.022 0.000 1.966 76 C CB 0.705 28.486 27.740 0.068 0.000 2.380 76 C HN 0.111 8.272 8.230 -0.115 0.000 0.535 77 K N 5.856 126.253 120.400 -0.005 0.000 1.965 77 K HA -0.223 4.087 4.320 -0.017 0.000 0.218 77 K C 0.414 177.013 176.600 -0.001 0.000 1.048 77 K CA 2.661 58.944 56.287 -0.007 0.000 0.960 77 K CB 0.102 32.602 32.500 0.000 0.000 0.732 77 K HN 0.425 8.677 8.250 0.003 0.000 0.444 78 D N -3.937 116.467 120.400 0.007 0.000 2.559 78 D HA 0.074 4.716 4.640 0.003 0.000 0.234 78 D C -0.457 175.850 176.300 0.012 0.000 1.226 78 D CA -0.497 53.507 54.000 0.007 0.000 0.830 78 D CB -0.521 40.283 40.800 0.006 0.000 1.028 78 D HN 0.161 8.538 8.370 0.012 0.000 0.492 79 C N -0.285 119.027 119.300 0.019 0.000 3.462 79 C HA 0.313 4.788 4.460 0.025 0.000 0.298 79 C C -1.323 173.689 174.990 0.038 0.000 3.205 79 C CA -0.690 58.348 59.018 0.033 0.000 1.845 79 C CB 2.080 29.854 27.740 0.056 0.000 3.397 79 C HN -0.322 7.832 8.230 0.017 0.087 0.473 80 S N -0.595 115.146 115.700 0.068 0.000 2.745 80 S HA 0.125 4.622 4.470 0.044 0.000 0.232 80 S C -1.728 172.957 174.600 0.142 0.000 0.804 80 S CA 0.976 59.219 58.200 0.071 0.000 1.071 80 S CB -0.170 63.061 63.200 0.051 0.000 1.480 80 S HN 0.317 8.686 8.310 0.097 0.000 0.467 81 H N -0.351 118.733 119.070 0.024 0.000 3.016 81 H HA 0.308 4.890 4.556 0.044 0.000 0.362 81 H C -2.469 172.876 175.328 0.028 0.000 1.233 81 H CA 0.252 56.331 56.048 0.051 0.000 1.124 81 H CB 3.125 32.945 29.762 0.096 0.000 1.850 81 H HN -0.205 8.150 8.280 0.124 0.000 0.549 82 V N 1.994 121.413 119.914 -0.825 0.000 2.777 82 V HA 0.560 4.538 4.120 -0.524 -0.172 0.306 82 V C -1.529 174.236 176.094 -0.547 0.000 1.112 82 V CA -0.584 61.372 62.300 -0.573 0.000 0.917 82 V CB 2.670 34.303 31.823 -0.316 0.000 1.018 82 V HN 0.200 7.511 8.190 -1.464 0.000 0.426 83 F N 4.266 124.054 119.950 -0.271 0.000 2.726 83 F HA 0.549 5.014 4.527 -0.102 0.000 0.324 83 F C -2.409 173.360 175.800 -0.050 0.000 1.140 83 F CA -1.799 56.137 58.000 -0.107 0.000 0.964 83 F CB 3.104 42.123 39.000 0.031 0.000 1.399 83 F HN 0.771 8.558 8.300 -0.855 0.000 0.491 84 K N -1.569 119.022 120.400 0.318 0.000 2.130 84 K HA 0.366 4.726 4.320 0.067 0.000 0.268 84 K C -1.758 175.008 176.600 0.276 0.000 0.983 84 K CA -3.065 53.332 56.287 0.184 0.000 0.893 84 K CB -0.087 32.481 32.500 0.114 0.000 1.066 84 K HN 0.094 8.589 8.250 0.409 0.000 0.450 85 P HA 0.134 4.693 4.420 0.232 0.000 0.274 85 P C -1.479 175.874 177.300 0.088 0.000 1.291 85 P CA 0.177 63.361 63.100 0.140 0.000 0.815 85 P CB -0.035 31.701 31.700 0.061 0.000 0.897 86 N N 3.615 122.359 118.700 0.073 0.000 3.225 86 N HA -0.060 4.690 4.740 0.016 0.000 0.250 86 N C -0.385 175.090 175.510 -0.057 0.000 0.980 86 N CA 0.357 53.417 53.050 0.016 0.000 1.117 86 N CB 1.131 39.638 38.487 0.034 0.000 1.488 86 N HN 0.522 8.966 8.380 0.107 0.000 0.833 87 A N -1.175 121.566 122.820 -0.132 0.000 2.327 87 A HA 0.025 4.099 4.320 -0.410 0.000 0.255 87 A C -0.222 177.180 177.584 -0.303 0.000 1.099 87 A CA -0.044 51.774 52.037 -0.366 0.000 0.801 87 A CB 0.605 19.262 19.000 -0.573 0.000 1.062 87 A HN -0.052 8.041 8.150 -0.094 0.000 0.496 88 L N -3.652 117.321 121.223 -0.417 0.000 2.769 88 L HA 0.246 4.498 4.340 -0.147 0.000 0.175 88 L C 0.828 177.565 176.870 -0.221 0.000 1.099 88 L CA 0.791 55.492 54.840 -0.231 0.000 0.876 88 L CB -0.234 41.739 42.059 -0.143 0.000 1.498 88 L HN -0.024 7.795 8.230 -0.684 0.000 0.499 89 D N 0.532 120.781 120.400 -0.251 0.000 2.117 89 D HA -0.181 4.438 4.640 -0.036 0.000 0.197 89 D C 1.226 177.520 176.300 -0.009 0.000 0.987 89 D CA 3.042 56.995 54.000 -0.078 0.000 0.829 89 D CB 0.071 40.894 40.800 0.039 0.000 0.961 89 D HN 0.298 8.478 8.370 -0.317 0.000 0.460 90 Y N -6.823 113.466 120.300 -0.019 0.000 2.708 90 Y HA 0.434 4.966 4.550 -0.029 0.000 0.287 90 Y C 0.137 176.013 175.900 -0.041 0.000 1.145 90 Y CA -2.690 55.390 58.100 -0.033 0.000 1.249 90 Y CB -1.343 37.090 38.460 -0.045 0.000 1.152 90 Y HN -0.285 7.537 8.280 -0.762 0.000 0.532 91 G N 2.223 110.932 108.800 -0.152 0.000 3.234 91 G HA2 -0.106 3.740 3.960 -0.189 0.000 0.221 91 G HA3 -0.106 3.792 3.960 -0.104 0.000 0.221 91 G C -0.722 174.172 174.900 -0.010 0.000 1.229 91 G CA -0.300 44.727 45.100 -0.121 0.000 0.909 91 G HN -0.254 7.760 8.290 -0.160 0.180 0.510 92 V N -3.378 116.549 119.914 0.022 0.000 3.237 92 V HA -0.060 4.277 4.120 0.122 -0.144 0.305 92 V C -0.043 176.074 176.094 0.039 0.000 1.096 92 V CA -1.677 60.673 62.300 0.083 0.000 1.130 92 V CB 0.095 31.995 31.823 0.129 0.000 1.048 92 V HN -0.705 7.373 8.190 0.027 0.128 0.484 93 C N 3.679 123.079 119.300 0.167 0.000 2.679 93 C HA -0.162 4.506 4.460 0.347 0.000 0.417 93 C C 1.209 176.240 174.990 0.068 0.000 1.302 93 C CA 0.846 60.009 59.018 0.241 0.000 1.973 93 C CB 1.519 29.454 27.740 0.324 0.000 2.715 93 C HN 0.099 8.439 8.230 0.182 0.000 0.628 94 E N 5.370 125.579 120.200 0.015 0.000 2.072 94 E HA -0.271 4.032 4.350 -0.079 0.000 0.191 94 E C 1.438 177.950 176.600 -0.148 0.000 0.985 94 E CA 2.476 58.800 56.400 -0.127 0.000 0.801 94 E CB -0.126 29.370 29.700 -0.340 0.000 0.750 94 E HN 0.649 9.135 8.360 0.209 0.000 0.452 95 K N -2.847 117.452 120.400 -0.169 0.000 1.991 95 K HA -0.084 4.128 4.320 -0.180 0.000 0.207 95 K C 0.303 176.741 176.600 -0.269 0.000 1.045 95 K CA 1.310 57.494 56.287 -0.172 0.000 0.937 95 K CB 0.807 33.251 32.500 -0.094 0.000 0.720 95 K HN 0.025 8.205 8.250 -0.117 0.000 0.438 96 C N -1.752 117.433 119.300 -0.192 0.000 2.298 96 C HA 0.347 4.578 4.460 -0.380 0.000 0.323 96 C C -0.158 174.744 174.990 -0.147 0.000 1.284 96 C CA -2.030 56.854 59.018 -0.222 0.000 1.577 96 C CB 1.157 28.851 27.740 -0.076 0.000 2.249 96 C HN -0.592 7.600 8.230 -0.063 0.000 0.497 97 H N 6.724 125.811 119.070 0.028 0.000 3.220 97 H HA 0.124 4.697 4.556 0.028 0.000 0.225 97 H C -0.438 174.912 175.328 0.036 0.000 1.869 97 H CA 0.451 56.516 56.048 0.027 0.000 1.428 97 H CB -1.810 27.961 29.762 0.016 0.000 1.792 97 H HN 0.557 8.581 8.280 -0.427 0.000 0.595 98 S N 0.142 115.921 115.700 0.132 0.000 2.618 98 S HA 0.334 4.863 4.470 0.097 0.000 0.277 98 S C -1.120 173.548 174.600 0.112 0.000 1.138 98 S CA -1.714 56.547 58.200 0.102 0.000 0.844 98 S CB 1.131 64.376 63.200 0.074 0.000 1.127 98 S HN -0.017 8.300 8.310 0.122 0.066 0.474 99 K N 1.798 122.254 120.400 0.093 0.000 2.493 99 K HA 0.226 4.631 4.320 0.142 0.000 0.207 99 K C -0.226 176.421 176.600 0.079 0.000 1.033 99 K CA -0.323 56.023 56.287 0.099 0.000 1.161 99 K CB -0.298 32.245 32.500 0.072 0.000 0.873 99 K HN 0.362 8.656 8.250 0.074 0.000 0.491 100 N N -2.633 116.109 118.700 0.070 0.000 2.609 100 N HA -0.141 4.618 4.740 0.032 0.000 0.190 100 N C -0.161 175.366 175.510 0.028 0.000 1.157 100 N CA 0.580 53.656 53.050 0.043 0.000 0.918 100 N CB -0.299 38.211 38.487 0.038 0.000 0.978 100 N HN -0.261 8.074 8.380 0.079 0.093 0.448 101 V N -4.886 115.052 119.914 0.040 0.000 3.032 101 V HA 0.059 4.286 4.120 -0.040 -0.131 0.307 101 V C -0.301 175.763 176.094 -0.049 0.000 1.097 101 V CA 0.397 62.684 62.300 -0.022 0.000 1.191 101 V CB 0.948 32.740 31.823 -0.051 0.000 0.964 101 V HN -0.706 7.448 8.190 0.086 0.088 0.494 102 I N -2.222 118.294 120.570 -0.090 0.000 2.934 102 I HA 0.486 4.619 4.170 -0.061 0.000 0.306 102 I C -1.922 174.129 176.117 -0.110 0.000 1.110 102 I CA -2.318 58.934 61.300 -0.079 0.000 1.019 102 I CB 3.741 41.707 38.000 -0.057 0.000 1.227 102 I HN 0.670 8.809 8.210 -0.119 0.000 0.434 103 I N 3.125 123.643 120.570 -0.086 0.000 2.483 103 I HA 0.130 4.404 4.170 -0.112 -0.171 0.291 103 I C 0.829 176.895 176.117 -0.084 0.000 1.112 103 I CA -0.126 61.121 61.300 -0.088 0.000 1.350 103 I CB -2.220 35.741 38.000 -0.064 0.000 1.419 103 I HN 0.314 8.485 8.210 -0.066 0.000 0.523 104 T N 9.594 124.088 114.554 -0.099 0.000 3.065 104 T HA -0.043 4.265 4.350 -0.070 0.000 0.252 104 T C -0.627 174.030 174.700 -0.072 0.000 1.099 104 T CA 0.474 62.523 62.100 -0.084 0.000 1.063 104 T CB 0.789 69.600 68.868 -0.095 0.000 0.948 104 T HN 0.231 8.397 8.240 -0.123 0.000 0.506 105 Q N -0.294 119.461 119.800 -0.074 0.000 2.364 105 Q HA 0.189 4.494 4.340 -0.058 0.000 0.257 105 Q C -1.724 174.240 176.000 -0.060 0.000 0.956 105 Q CA 0.107 55.872 55.803 -0.064 0.000 0.924 105 Q CB 2.060 30.759 28.738 -0.064 0.000 1.413 105 Q HN -0.754 7.412 8.270 -0.084 0.054 0.418 106 G N 5.675 114.443 108.800 -0.053 0.000 2.617 106 G HA2 -0.342 3.688 3.960 -0.044 0.000 0.197 106 G HA3 -0.342 3.591 3.960 -0.045 0.000 0.197 106 G C -0.832 174.041 174.900 -0.045 0.000 1.017 106 G CA 1.176 46.248 45.100 -0.047 0.000 0.713 106 G HN 0.491 8.749 8.290 -0.053 0.000 0.481 107 N N -0.339 118.334 118.700 -0.046 0.000 2.415 107 N HA -0.114 4.603 4.740 -0.038 0.000 0.176 107 N C -0.963 174.519 175.510 -0.047 0.000 1.042 107 N CA 1.334 54.358 53.050 -0.042 0.000 0.902 107 N CB 0.373 38.837 38.487 -0.039 0.000 0.986 107 N HN 0.261 8.612 8.380 -0.049 0.000 0.447 108 E N -2.645 117.523 120.200 -0.053 0.000 2.222 108 E HA 0.332 4.646 4.350 -0.060 0.000 0.267 108 E C -1.371 175.182 176.600 -0.079 0.000 0.884 108 E CA -1.178 55.185 56.400 -0.060 0.000 0.764 108 E CB 1.714 31.384 29.700 -0.050 0.000 1.169 108 E HN -0.293 8.035 8.360 -0.053 0.000 0.413 109 M N 3.574 123.110 119.600 -0.108 0.000 2.247 109 M HA 0.505 5.084 4.480 -0.131 -0.178 0.326 109 M C -0.565 175.664 176.300 -0.119 0.000 1.134 109 M CA -0.584 54.629 55.300 -0.145 0.000 1.136 109 M CB 1.852 34.304 32.600 -0.247 0.000 1.454 109 M HN 0.262 8.488 8.290 -0.107 0.000 0.467 110 R N 2.294 122.728 120.500 -0.110 0.000 2.710 110 R HA 0.376 4.672 4.340 -0.073 0.000 0.270 110 R C -2.381 173.882 176.300 -0.062 0.000 1.021 110 R CA -1.280 54.775 56.100 -0.075 0.000 0.889 110 R CB 2.449 32.720 30.300 -0.049 0.000 1.243 110 R HN 0.544 8.741 8.270 -0.122 0.000 0.464 111 L N -1.605 119.602 121.223 -0.027 0.000 2.461 111 L HA -0.048 4.289 4.340 -0.005 0.000 0.272 111 L C -1.289 175.577 176.870 -0.008 0.000 1.197 111 L CA 1.163 56.002 54.840 -0.001 0.000 0.836 111 L CB 0.245 42.326 42.059 0.037 0.000 1.105 111 L HN 0.139 8.359 8.230 -0.017 0.000 0.477 112 L N 2.322 123.540 121.223 -0.009 0.000 2.453 112 L HA 0.242 4.572 4.340 -0.016 0.000 0.190 112 L C 0.631 177.494 176.870 -0.012 0.000 1.093 112 L CA 0.761 55.593 54.840 -0.013 0.000 0.834 112 L CB 1.254 43.303 42.059 -0.017 0.000 1.090 112 L HN 0.667 8.794 8.230 -0.005 0.099 0.489 113 S N -3.809 111.885 115.700 -0.010 0.000 2.636 113 S HA 0.208 4.664 4.470 -0.024 0.000 0.268 113 S C -2.742 171.851 174.600 -0.011 0.000 1.159 113 S CA -0.153 58.037 58.200 -0.017 0.000 0.815 113 S CB 2.103 65.290 63.200 -0.021 0.000 1.130 113 S HN -0.572 7.735 8.310 -0.006 0.000 0.471 114 L N -0.143 121.064 121.223 -0.026 0.000 2.309 114 L HA 0.596 5.034 4.340 0.010 -0.093 0.261 114 L C -0.966 175.891 176.870 -0.022 0.000 1.021 114 L CA -1.174 53.659 54.840 -0.012 0.000 0.823 114 L CB 3.405 45.457 42.059 -0.010 0.000 1.366 114 L HN 0.176 8.378 8.230 -0.047 0.000 0.423 115 E N -1.154 119.045 120.200 -0.002 0.000 2.367 115 E HA 0.401 4.741 4.350 -0.017 0.000 0.273 115 E C -1.892 174.711 176.600 0.006 0.000 0.903 115 E CA -1.602 54.795 56.400 -0.004 0.000 0.764 115 E CB 4.435 34.137 29.700 0.003 0.000 1.252 115 E HN 0.588 8.958 8.360 0.018 0.000 0.446 116 M N -0.318 119.282 119.600 0.000 0.000 2.591 116 M HA 0.218 4.680 4.480 0.016 0.028 0.306 116 M C -1.585 174.720 176.300 0.008 0.000 1.190 116 M CA -1.073 54.230 55.300 0.006 0.000 0.889 116 M CB 3.618 36.215 32.600 -0.004 0.000 1.728 116 M HN 0.058 8.344 8.290 -0.007 0.000 0.458 117 L N 2.061 123.292 121.223 0.014 0.000 2.280 117 L HA 0.241 4.588 4.340 0.011 0.000 0.287 117 L C -0.354 176.526 176.870 0.017 0.000 1.023 117 L CA -0.721 54.127 54.840 0.015 0.000 0.819 117 L CB 1.321 43.391 42.059 0.018 0.000 1.212 117 L HN 0.250 8.491 8.230 0.018 0.000 0.420 118 A N 6.358 129.187 122.820 0.014 0.000 2.067 118 A HA -0.070 4.262 4.320 0.019 0.000 0.219 118 A C -0.248 177.349 177.584 0.021 0.000 1.158 118 A CA 1.765 53.812 52.037 0.017 0.000 0.661 118 A CB 0.229 19.236 19.000 0.012 0.000 0.801 118 A HN 0.588 8.745 8.150 0.011 0.000 0.452 119 E N 0.000 120.211 120.200 0.018 0.000 2.725 119 E HA 0.000 4.361 4.350 0.018 0.000 0.291 119 E CA 0.000 56.410 56.400 0.017 0.000 0.976 119 E CB 0.000 29.708 29.700 0.013 0.000 0.812 119 E HN 0.000 8.328 8.360 0.016 0.042 0.440