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 1wrf_1_A DATA FIRST_RESID 1 DATA SEQUENCE DQVDVKDcAN NEIKKVMVDG cHGSDPcIIH RGKPFTLEAL FDANQNTKTA DATA SEQUENCE KIEIKASLDG LEIDVPGIDT NAcHFVKcPL VKGQQYDIKY TWNVPKIAPK DATA SEQUENCE SENVVVTVKL IGDNGVLAcA IATHGKIRD 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 D HA 0.000 4.633 4.640 -0.011 0.000 0.175 1 D C 0.000 176.318 176.300 0.031 0.000 2.045 1 D CA 0.000 54.001 54.000 0.002 0.000 0.868 1 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 2 Q N -0.298 119.519 119.800 0.028 0.000 2.354 2 Q HA -0.047 4.318 4.340 0.042 0.000 0.244 2 Q C -0.906 175.132 176.000 0.064 0.000 0.969 2 Q CA 0.364 56.192 55.803 0.041 0.000 0.885 2 Q CB 1.044 29.801 28.738 0.032 0.000 1.241 2 Q HN 0.200 8.479 8.270 0.015 0.000 0.461 3 V N -2.678 117.279 119.914 0.072 0.000 3.093 3 V HA 0.258 4.439 4.120 0.102 0.000 0.320 3 V C -1.487 174.649 176.094 0.069 0.000 1.093 3 V CA -2.585 59.768 62.300 0.089 0.000 1.016 3 V CB 1.563 33.451 31.823 0.109 0.000 1.096 3 V HN -0.374 7.855 8.190 0.066 0.000 0.452 4 D N 1.666 122.109 120.400 0.073 0.000 2.316 4 D HA 0.047 4.716 4.640 0.047 0.000 0.245 4 D C -0.953 175.371 176.300 0.040 0.000 1.171 4 D CA 0.387 54.420 54.000 0.055 0.000 0.856 4 D CB -0.387 40.452 40.800 0.066 0.000 1.090 4 D HN 0.134 8.557 8.370 0.088 0.000 0.476 5 V N -0.803 119.127 119.914 0.027 0.000 3.178 5 V HA 0.534 4.779 4.120 0.005 -0.122 0.302 5 V C -2.227 173.872 176.094 0.008 0.000 1.262 5 V CA -2.717 59.590 62.300 0.012 0.000 1.030 5 V CB 3.092 34.921 31.823 0.011 0.000 1.074 5 V HN -0.136 8.071 8.190 0.029 0.000 0.438 6 K N 3.117 123.515 120.400 -0.003 0.000 2.507 6 K HA 0.202 4.524 4.320 0.005 0.000 0.253 6 K C -1.021 175.577 176.600 -0.004 0.000 0.969 6 K CA -1.316 54.970 56.287 -0.002 0.000 0.908 6 K CB 1.428 33.923 32.500 -0.008 0.000 1.127 6 K HN 0.110 8.354 8.250 -0.010 0.000 0.437 7 D N 5.102 125.505 120.400 0.004 0.000 2.479 7 D HA -0.153 4.612 4.640 -0.004 -0.127 0.257 7 D C 0.984 177.280 176.300 -0.006 0.000 1.230 7 D CA 0.661 54.662 54.000 0.002 0.000 0.912 7 D CB -0.377 40.434 40.800 0.018 0.000 1.130 7 D HN 0.361 8.738 8.370 0.011 0.000 0.515 8 c N 1.364 119.954 118.600 -0.017 0.000 2.613 8 c HA 0.214 4.775 4.570 -0.015 0.000 0.273 8 c C -0.114 173.965 174.090 -0.018 0.000 1.304 8 c CA -0.423 55.895 56.329 -0.019 0.000 1.702 8 c CB -1.748 40.746 42.510 -0.026 0.000 1.792 8 c HN 0.387 8.511 8.230 -0.023 0.092 0.588 9 A N 2.006 124.817 122.820 -0.015 0.000 1.896 9 A HA -0.058 4.250 4.320 -0.021 0.000 0.213 9 A C -0.714 176.869 177.584 -0.002 0.000 1.306 9 A CA 2.161 54.190 52.037 -0.014 0.000 0.626 9 A CB 0.664 19.654 19.000 -0.018 0.000 0.994 9 A HN 0.179 8.222 8.150 -0.012 0.100 0.475 10 N N -3.246 115.459 118.700 0.008 0.000 3.660 10 N HA -0.080 4.666 4.740 0.009 0.000 0.128 10 N C -1.419 174.105 175.510 0.024 0.000 1.022 10 N CA 0.666 53.724 53.050 0.013 0.000 2.474 10 N CB -0.044 38.451 38.487 0.013 0.000 1.518 10 N HN -0.397 7.990 8.380 0.012 0.000 0.750 11 N N -2.655 116.060 118.700 0.025 0.000 2.778 11 N HA -0.521 4.237 4.740 0.031 0.000 0.249 11 N C -0.402 175.139 175.510 0.052 0.000 1.069 11 N CA 1.767 54.837 53.050 0.033 0.000 0.831 11 N CB -0.221 38.283 38.487 0.028 0.000 1.142 11 N HN 0.319 8.711 8.380 0.019 0.000 0.573 12 E N -2.031 118.205 120.200 0.060 0.000 2.001 12 E HA -0.251 4.161 4.350 0.104 0.000 0.195 12 E C 1.129 177.813 176.600 0.141 0.000 1.002 12 E CA 2.022 58.483 56.400 0.101 0.000 0.819 12 E CB 0.259 30.014 29.700 0.092 0.000 0.769 12 E HN -0.222 8.179 8.360 0.045 -0.014 0.454 13 I N -1.869 118.784 120.570 0.138 0.000 2.752 13 I HA -0.255 4.336 4.170 0.265 -0.262 0.289 13 I C 0.357 176.538 176.117 0.106 0.000 1.197 13 I CA 1.380 62.779 61.300 0.165 0.000 1.432 13 I CB -0.883 37.191 38.000 0.122 0.000 1.359 13 I HN 0.019 8.287 8.210 0.098 0.000 0.571 14 K N 5.739 126.197 120.400 0.097 0.000 2.400 14 K HA -0.000 4.349 4.320 0.049 0.000 0.194 14 K C 0.085 176.712 176.600 0.047 0.000 1.033 14 K CA -0.350 55.970 56.287 0.055 0.000 1.021 14 K CB 0.684 33.204 32.500 0.033 0.000 0.808 14 K HN 0.238 8.442 8.250 0.118 0.116 0.505 15 K N -3.414 117.021 120.400 0.059 0.000 2.795 15 K HA -0.030 4.317 4.320 0.045 0.000 0.303 15 K C -3.303 173.333 176.600 0.058 0.000 1.196 15 K CA 0.533 56.849 56.287 0.048 0.000 1.033 15 K CB 1.039 33.559 32.500 0.033 0.000 1.375 15 K HN -0.827 7.428 8.250 0.081 0.044 0.420 16 V N 6.372 126.319 119.914 0.056 0.000 2.448 16 V HA 0.842 5.213 4.120 0.069 -0.209 0.295 16 V C -1.447 174.678 176.094 0.053 0.000 1.025 16 V CA -1.334 61.003 62.300 0.061 0.000 0.859 16 V CB 2.196 34.054 31.823 0.058 0.000 0.988 16 V HN 0.673 8.892 8.190 0.050 0.000 0.431 17 M N 7.795 127.424 119.600 0.048 0.000 2.662 17 M HA 0.325 4.925 4.480 0.053 -0.088 0.310 17 M C -1.938 174.382 176.300 0.034 0.000 1.204 17 M CA -0.632 54.694 55.300 0.042 0.000 0.891 17 M CB 3.333 35.948 32.600 0.026 0.000 1.732 17 M HN 0.195 8.513 8.290 0.047 0.000 0.467 18 V N -1.011 118.921 119.914 0.031 0.000 2.823 18 V HA 0.376 4.588 4.120 -0.069 -0.133 0.312 18 V C -0.908 175.129 176.094 -0.095 0.000 1.072 18 V CA -1.167 61.108 62.300 -0.041 0.000 0.937 18 V CB 3.390 35.236 31.823 0.039 0.000 1.013 18 V HN -0.166 8.054 8.190 0.050 0.000 0.430 19 D N 4.697 124.981 120.400 -0.194 0.000 2.558 19 D HA 0.048 4.643 4.640 -0.074 0.000 0.221 19 D C -0.412 175.779 176.300 -0.182 0.000 1.143 19 D CA -0.258 53.654 54.000 -0.147 0.000 1.010 19 D CB -1.466 39.249 40.800 -0.141 0.000 1.068 19 D HN -0.009 8.200 8.370 -0.269 0.000 0.511 20 G N 1.147 109.896 108.800 -0.085 0.000 4.432 20 G HA2 -0.120 3.837 3.960 -0.005 0.000 0.158 20 G HA3 -0.120 3.773 3.960 -0.112 0.000 0.158 20 G C -1.340 173.609 174.900 0.081 0.000 1.637 20 G CA 0.674 45.755 45.100 -0.032 0.000 0.900 20 G HN -0.537 7.707 8.290 -0.016 0.036 0.292 21 c N 1.139 119.821 118.600 0.137 0.000 2.705 21 c HA -0.060 4.507 4.570 -0.005 0.000 0.365 21 c C 0.638 174.871 174.090 0.240 0.000 1.353 21 c CA 0.788 57.198 56.329 0.135 0.000 2.339 21 c CB 0.133 42.783 42.510 0.234 0.000 2.576 21 c HN -0.038 8.278 8.230 0.143 0.000 0.716 22 H N 0.973 120.082 119.070 0.066 0.000 2.705 22 H HA 0.050 4.627 4.556 0.035 0.000 0.269 22 H C 0.533 175.890 175.328 0.048 0.000 0.998 22 H CA -0.482 55.592 56.048 0.043 0.000 1.193 22 H CB 1.713 31.492 29.762 0.029 0.000 1.485 22 H HN 0.452 8.766 8.280 0.056 0.000 0.521 23 G N -1.171 107.737 108.800 0.180 0.000 3.299 23 G HA2 -0.382 3.685 3.960 0.121 0.000 0.251 23 G HA3 -0.382 3.647 3.960 0.115 0.000 0.251 23 G C -0.795 174.177 174.900 0.120 0.000 1.741 23 G CA 0.328 45.506 45.100 0.129 0.000 1.151 23 G HN -0.739 7.607 8.290 0.165 0.043 0.561 24 S N 4.422 120.190 115.700 0.113 0.000 2.400 24 S HA -0.427 4.135 4.470 0.152 0.000 0.234 24 S C 0.199 174.856 174.600 0.095 0.000 1.049 24 S CA 2.540 60.814 58.200 0.123 0.000 1.039 24 S CB 0.172 63.430 63.200 0.097 0.000 0.856 24 S HN 0.116 8.488 8.310 0.104 0.000 0.465 25 D N 0.286 120.719 120.400 0.055 0.000 2.369 25 D HA 0.209 4.785 4.640 -0.106 0.000 0.241 25 D C -1.768 174.472 176.300 -0.100 0.000 1.271 25 D CA -0.969 53.003 54.000 -0.046 0.000 0.942 25 D CB 0.554 41.346 40.800 -0.013 0.000 1.129 25 D HN -0.209 8.209 8.370 0.101 0.012 0.476 26 P HA 0.018 4.355 4.420 -0.138 0.000 0.277 26 P C -1.728 175.537 177.300 -0.059 0.000 1.240 26 P CA -0.450 62.559 63.100 -0.151 0.000 0.798 26 P CB 1.134 32.722 31.700 -0.187 0.000 0.979 27 c N 0.797 119.386 118.600 -0.018 0.000 2.379 27 c HA 0.263 4.855 4.570 0.038 0.000 0.323 27 c C -0.929 173.150 174.090 -0.018 0.000 1.262 27 c CA -0.690 55.649 56.329 0.017 0.000 1.581 27 c CB 1.623 44.158 42.510 0.042 0.000 2.221 27 c HN 0.343 8.565 8.230 -0.013 0.000 0.497 28 I N 3.849 124.427 120.570 0.013 0.000 2.337 28 I HA 0.548 4.899 4.170 -0.121 -0.254 0.285 28 I C -0.653 175.429 176.117 -0.057 0.000 1.041 28 I CA -2.480 58.773 61.300 -0.078 0.000 1.199 28 I CB -0.267 37.674 38.000 -0.099 0.000 1.370 28 I HN 0.515 8.771 8.210 0.077 0.000 0.470 29 I N 7.865 128.362 120.570 -0.122 0.000 2.337 29 I HA -0.008 4.245 4.170 0.139 0.000 0.291 29 I C -1.152 174.925 176.117 -0.068 0.000 1.046 29 I CA -0.732 60.540 61.300 -0.048 0.000 1.324 29 I CB 1.181 39.081 38.000 -0.167 0.000 1.409 29 I HN 0.189 8.311 8.210 -0.146 0.000 0.494 30 H N 9.182 128.273 119.070 0.035 0.000 2.911 30 H HA 0.332 5.094 4.556 0.001 -0.205 0.273 30 H C 0.188 175.508 175.328 -0.013 0.000 1.157 30 H CA -1.374 54.681 56.048 0.013 0.000 1.402 30 H CB -0.672 29.107 29.762 0.027 0.000 1.463 30 H HN 0.562 9.189 8.280 0.579 0.000 0.475 31 R N 4.829 125.348 120.500 0.032 0.000 2.538 31 R HA -0.523 3.777 4.340 -0.066 0.000 0.273 31 R C 0.437 176.733 176.300 -0.007 0.000 0.967 31 R CA 1.834 57.920 56.100 -0.022 0.000 1.101 31 R CB -0.400 29.879 30.300 -0.036 0.000 0.908 31 R HN -0.420 7.845 8.270 -0.009 0.000 0.411 32 G N 1.936 110.706 108.800 -0.050 0.000 2.213 32 G HA2 -0.419 3.505 3.960 -0.061 0.000 0.236 32 G HA3 -0.419 3.530 3.960 -0.019 0.000 0.236 32 G C -1.090 173.791 174.900 -0.031 0.000 0.991 32 G CA -0.199 44.877 45.100 -0.040 0.000 0.629 32 G HN 0.318 8.548 8.290 -0.100 0.000 0.517 33 K N 1.510 121.907 120.400 -0.005 0.000 2.118 33 K HA 0.600 4.914 4.320 -0.010 0.000 0.254 33 K C -2.771 173.833 176.600 0.008 0.000 0.961 33 K CA -3.095 53.200 56.287 0.013 0.000 0.876 33 K CB 1.469 34.005 32.500 0.061 0.000 1.077 33 K HN -0.233 7.941 8.250 0.013 0.084 0.440 34 P HA 0.157 4.543 4.420 -0.058 0.000 0.280 34 P C -2.001 175.349 177.300 0.083 0.000 1.300 34 P CA -0.414 62.679 63.100 -0.010 0.000 0.785 34 P CB -0.565 31.107 31.700 -0.047 0.000 0.874 35 F N 7.371 127.333 119.950 0.019 0.000 2.405 35 F HA 0.134 4.715 4.527 0.089 0.000 0.355 35 F C -1.628 174.242 175.800 0.117 0.000 1.121 35 F CA -0.816 57.267 58.000 0.138 0.000 1.112 35 F CB 2.870 42.083 39.000 0.355 0.000 1.126 35 F HN 0.422 8.859 8.300 0.227 0.000 0.481 36 T N 9.092 123.525 114.554 -0.201 0.000 2.829 36 T HA 0.474 4.930 4.350 -0.070 -0.147 0.282 36 T C -1.468 173.178 174.700 -0.091 0.000 0.990 36 T CA -0.817 61.209 62.100 -0.123 0.000 1.028 36 T CB 1.346 70.116 68.868 -0.164 0.000 0.951 36 T HN 0.380 8.329 8.240 -0.486 0.000 0.460 37 L N 1.807 123.031 121.223 0.002 0.000 2.470 37 L HA 0.758 5.266 4.340 0.011 -0.161 0.268 37 L C -1.745 175.146 176.870 0.035 0.000 0.964 37 L CA -1.278 53.583 54.840 0.036 0.000 0.839 37 L CB 1.759 43.872 42.059 0.090 0.000 1.276 37 L HN -0.091 8.135 8.230 -0.008 0.000 0.403 38 E N 2.922 123.142 120.200 0.035 0.000 2.156 38 E HA 0.746 5.377 4.350 0.067 -0.241 0.279 38 E C -1.594 175.059 176.600 0.090 0.000 0.965 38 E CA -1.887 54.548 56.400 0.057 0.000 0.789 38 E CB 3.406 33.126 29.700 0.034 0.000 1.098 38 E HN 0.073 8.448 8.360 0.025 0.000 0.397 39 A N 6.016 128.926 122.820 0.150 0.000 2.319 39 A HA 0.557 4.961 4.320 0.141 0.000 0.310 39 A C -1.737 176.013 177.584 0.275 0.000 1.152 39 A CA -1.695 50.464 52.037 0.202 0.000 0.783 39 A CB 2.562 21.695 19.000 0.220 0.000 1.184 39 A HN 0.104 8.361 8.150 0.179 0.000 0.474 40 L N 3.891 125.208 121.223 0.156 0.000 2.350 40 L HA 0.889 5.340 4.340 -0.167 -0.211 0.275 40 L C -0.595 176.350 176.870 0.124 0.000 1.099 40 L CA -1.020 53.823 54.840 0.004 0.000 0.808 40 L CB 1.324 43.368 42.059 -0.025 0.000 1.149 40 L HN -0.394 7.912 8.230 0.126 0.000 0.442 41 F N -3.550 116.457 119.950 0.094 0.000 2.635 41 F HA 0.501 5.247 4.527 0.062 -0.182 0.314 41 F C -2.216 173.661 175.800 0.128 0.000 1.119 41 F CA -1.886 56.166 58.000 0.086 0.000 1.000 41 F CB 2.726 41.767 39.000 0.068 0.000 1.278 41 F HN 0.377 8.213 8.300 -0.772 0.000 0.446 42 D N 4.972 125.523 120.400 0.251 0.000 2.339 42 D HA 0.068 4.951 4.640 0.162 -0.146 0.241 42 D C 0.155 176.636 176.300 0.302 0.000 1.183 42 D CA 0.175 54.298 54.000 0.205 0.000 0.859 42 D CB 0.150 41.021 40.800 0.119 0.000 1.067 42 D HN -0.207 8.304 8.370 0.236 0.000 0.484 43 A N 4.615 127.657 122.820 0.370 0.000 2.558 43 A HA -0.228 4.273 4.320 0.301 0.000 0.262 43 A C 0.170 177.852 177.584 0.163 0.000 1.049 43 A CA 1.089 53.290 52.037 0.274 0.000 0.804 43 A CB -0.059 19.069 19.000 0.213 0.000 0.957 43 A HN 0.246 8.658 8.150 0.436 0.000 0.520 44 N N 1.438 120.209 118.700 0.117 0.000 2.449 44 N HA -0.261 4.526 4.740 0.078 0.000 0.191 44 N C -1.418 174.121 175.510 0.049 0.000 1.161 44 N CA 0.882 53.975 53.050 0.072 0.000 0.863 44 N CB 0.503 39.019 38.487 0.050 0.000 0.980 44 N HN 0.375 8.824 8.380 0.115 0.000 0.458 45 Q N -5.609 114.221 119.800 0.049 0.000 2.776 45 Q HA 0.036 4.396 4.340 0.032 0.000 0.289 45 Q C -2.468 173.548 176.000 0.026 0.000 0.912 45 Q CA -1.040 54.781 55.803 0.030 0.000 0.789 45 Q CB 2.917 31.662 28.738 0.012 0.000 1.498 45 Q HN -0.836 7.371 8.270 0.064 0.101 0.408 46 N N -0.609 118.104 118.700 0.021 0.000 2.419 46 N HA 0.653 5.695 4.740 0.022 -0.289 0.264 46 N C -0.765 174.744 175.510 -0.001 0.000 1.031 46 N CA -0.558 52.502 53.050 0.017 0.000 0.951 46 N CB 1.137 39.638 38.487 0.024 0.000 1.101 46 N HN 0.241 8.633 8.380 0.020 0.000 0.488 47 T N 2.568 117.112 114.554 -0.016 0.000 2.883 47 T HA 0.272 4.613 4.350 -0.015 0.000 0.301 47 T C -1.312 173.372 174.700 -0.027 0.000 1.158 47 T CA -1.630 60.456 62.100 -0.024 0.000 1.007 47 T CB 2.281 71.127 68.868 -0.037 0.000 1.186 47 T HN 0.368 8.593 8.240 -0.025 0.000 0.499 48 K N 2.188 122.576 120.400 -0.020 0.000 2.361 48 K HA 0.131 4.445 4.320 -0.010 0.000 0.194 48 K C -0.498 176.090 176.600 -0.020 0.000 1.032 48 K CA -0.283 55.995 56.287 -0.014 0.000 1.048 48 K CB 0.883 33.379 32.500 -0.007 0.000 0.842 48 K HN 0.620 8.859 8.250 -0.018 0.000 0.526 49 T N -4.213 110.324 114.554 -0.029 0.000 2.952 49 T HA 0.208 4.542 4.350 -0.028 0.000 0.305 49 T C -2.525 172.146 174.700 -0.048 0.000 1.064 49 T CA -1.472 60.607 62.100 -0.034 0.000 1.008 49 T CB 3.175 72.023 68.868 -0.032 0.000 1.078 49 T HN -0.623 7.558 8.240 -0.031 0.041 0.459 50 A N 2.553 125.342 122.820 -0.052 0.000 2.413 50 A HA 0.817 5.318 4.320 -0.079 -0.229 0.307 50 A C -2.243 175.298 177.584 -0.071 0.000 1.087 50 A CA -2.099 49.895 52.037 -0.071 0.000 0.750 50 A CB 3.678 22.631 19.000 -0.078 0.000 1.296 50 A HN 0.457 8.583 8.150 -0.041 0.000 0.423 51 K N -0.467 119.879 120.400 -0.090 0.000 2.422 51 K HA 0.407 4.817 4.320 -0.082 -0.139 0.251 51 K C -1.852 174.685 176.600 -0.105 0.000 0.933 51 K CA -1.117 55.119 56.287 -0.086 0.000 0.798 51 K CB 4.699 37.158 32.500 -0.069 0.000 1.238 51 K HN 0.056 8.216 8.250 -0.106 0.026 0.428 52 I N 3.119 123.627 120.570 -0.104 0.000 2.499 52 I HA 0.370 4.622 4.170 -0.126 -0.157 0.296 52 I C -1.758 174.327 176.117 -0.054 0.000 0.992 52 I CA -1.646 59.594 61.300 -0.100 0.000 1.297 52 I CB 2.950 40.887 38.000 -0.106 0.000 1.410 52 I HN -0.135 8.009 8.210 -0.111 0.000 0.507 53 E N 5.718 125.885 120.200 -0.055 0.000 2.265 53 E HA 0.305 4.669 4.350 0.023 0.000 0.262 53 E C -1.883 174.687 176.600 -0.050 0.000 0.889 53 E CA -1.210 55.177 56.400 -0.022 0.000 0.789 53 E CB 3.563 33.241 29.700 -0.036 0.000 1.221 53 E HN 0.098 8.399 8.360 -0.084 0.008 0.414 54 I N 6.325 126.888 120.570 -0.011 0.000 2.355 54 I HA 0.556 4.786 4.170 -0.252 -0.211 0.288 54 I C -1.112 175.006 176.117 0.003 0.000 0.999 54 I CA -1.399 59.799 61.300 -0.171 0.000 1.163 54 I CB 1.210 38.842 38.000 -0.613 0.000 1.316 54 I HN 0.537 8.810 8.210 0.106 0.000 0.454 55 K N 6.859 127.230 120.400 -0.049 0.000 2.292 55 K HA 0.372 4.756 4.320 0.106 0.000 0.257 55 K C -1.893 174.714 176.600 0.012 0.000 0.940 55 K CA -1.493 54.812 56.287 0.030 0.000 0.811 55 K CB 3.532 36.036 32.500 0.007 0.000 1.120 55 K HN -0.072 8.173 8.250 -0.120 -0.067 0.428 56 A N 5.515 128.384 122.820 0.083 0.000 2.304 56 A HA 0.723 5.287 4.320 0.007 -0.240 0.323 56 A C -1.308 176.297 177.584 0.035 0.000 1.195 56 A CA -2.142 49.932 52.037 0.062 0.000 0.826 56 A CB 2.464 21.557 19.000 0.155 0.000 1.184 56 A HN 0.248 8.476 8.150 0.131 0.000 0.496 57 S N 1.860 117.565 115.700 0.008 0.000 2.617 57 S HA 0.316 4.790 4.470 0.008 0.000 0.283 57 S C -0.001 174.600 174.600 0.003 0.000 1.189 57 S CA -1.916 56.286 58.200 0.003 0.000 1.036 57 S CB 1.592 64.787 63.200 -0.008 0.000 1.014 57 S HN 0.300 8.571 8.310 -0.005 0.036 0.522 58 L N 3.019 124.243 121.223 0.002 0.000 3.084 58 L HA 0.361 4.700 4.340 -0.002 0.000 0.238 58 L C 0.061 176.929 176.870 -0.004 0.000 1.327 58 L CA -1.131 53.709 54.840 -0.001 0.000 1.094 58 L CB -1.067 40.992 42.059 0.000 0.000 1.477 58 L HN 0.239 8.364 8.230 0.002 0.107 0.514 59 D N 0.731 121.128 120.400 -0.005 0.000 2.845 59 D HA -0.357 4.278 4.640 -0.008 0.000 0.229 59 D C -0.613 175.683 176.300 -0.006 0.000 1.170 59 D CA 1.556 55.553 54.000 -0.006 0.000 0.717 59 D CB -0.871 39.927 40.800 -0.004 0.000 1.073 59 D HN -0.152 8.147 8.370 -0.006 0.067 0.424 60 G N -4.934 103.863 108.800 -0.005 0.000 4.316 60 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.196 60 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.196 60 G C -1.729 173.169 174.900 -0.003 0.000 1.059 60 G CA 0.225 45.322 45.100 -0.004 0.000 0.917 60 G HN 0.013 8.256 8.290 -0.005 0.044 0.309 61 L N 3.356 124.578 121.223 -0.002 0.000 2.262 61 L HA 0.372 4.712 4.340 -0.000 0.000 0.288 61 L C -1.419 175.453 176.870 0.003 0.000 1.035 61 L CA -1.391 53.449 54.840 0.001 0.000 0.820 61 L CB 1.502 43.562 42.059 0.001 0.000 1.204 61 L HN -0.657 7.572 8.230 -0.002 0.000 0.424 62 E N 7.215 127.417 120.200 0.003 0.000 2.289 62 E HA 0.004 4.358 4.350 0.007 0.000 0.278 62 E C -1.182 175.426 176.600 0.013 0.000 1.032 62 E CA -0.040 56.364 56.400 0.007 0.000 0.854 62 E CB 1.001 30.703 29.700 0.002 0.000 1.046 62 E HN 0.294 8.655 8.360 0.002 0.000 0.409 63 I N 6.341 126.925 120.570 0.023 0.000 3.108 63 I HA 0.221 4.406 4.170 0.025 0.000 0.312 63 I C -1.510 174.637 176.117 0.050 0.000 1.095 63 I CA -1.719 59.600 61.300 0.033 0.000 1.000 63 I CB 4.678 42.699 38.000 0.035 0.000 1.229 63 I HN 0.190 8.416 8.210 0.026 0.000 0.454 64 D N 2.105 122.539 120.400 0.057 0.000 2.248 64 D HA 0.202 4.893 4.640 0.085 0.000 0.246 64 D C -1.294 175.076 176.300 0.117 0.000 1.027 64 D CA -0.866 53.181 54.000 0.080 0.000 0.853 64 D CB 1.611 42.446 40.800 0.058 0.000 1.243 64 D HN -0.044 8.353 8.370 0.046 0.000 0.462 65 V N 2.482 122.514 119.914 0.198 0.000 2.311 65 V HA 0.395 4.597 4.120 0.136 0.000 0.275 65 V C -0.974 175.255 176.094 0.226 0.000 1.022 65 V CA -2.831 59.618 62.300 0.248 0.000 0.830 65 V CB 0.403 32.580 31.823 0.591 0.000 1.012 65 V HN -0.260 8.056 8.190 0.210 0.000 0.452 66 P HA 0.070 4.560 4.420 0.117 0.000 0.333 66 P C -0.006 177.331 177.300 0.061 0.000 1.315 66 P CA -0.925 62.228 63.100 0.089 0.000 0.746 66 P CB 0.944 32.671 31.700 0.046 0.000 1.575 67 G N -2.531 106.299 108.800 0.051 0.000 2.187 67 G HA2 -0.260 3.728 3.960 0.047 0.000 0.261 67 G HA3 -0.260 3.688 3.960 -0.021 0.000 0.261 67 G C -0.339 174.632 174.900 0.118 0.000 1.000 67 G CA 0.711 45.834 45.100 0.038 0.000 0.718 67 G HN 0.269 8.590 8.290 0.051 0.000 0.519 68 I N -8.320 112.380 120.570 0.217 0.000 3.830 68 I HA 0.334 4.872 4.170 0.613 0.000 0.272 68 I C -1.553 174.760 176.117 0.327 0.000 1.333 68 I CA -2.271 59.306 61.300 0.462 0.000 1.006 68 I CB 2.513 40.855 38.000 0.571 0.000 1.472 68 I HN -1.087 7.173 8.210 0.176 0.056 0.604 69 D N -0.568 119.875 120.400 0.072 0.000 2.396 69 D HA 0.051 4.693 4.640 0.003 0.000 0.225 69 D C 0.122 176.333 176.300 -0.149 0.000 1.121 69 D CA -0.492 53.397 54.000 -0.185 0.000 0.853 69 D CB 0.061 40.485 40.800 -0.627 0.000 1.043 69 D HN 0.007 8.339 8.370 -0.063 0.000 0.500 70 T N 4.638 119.149 114.554 -0.072 0.000 3.467 70 T HA -0.026 4.290 4.350 -0.056 0.000 0.232 70 T C -0.770 173.873 174.700 -0.095 0.000 0.876 70 T CA -0.723 61.339 62.100 -0.064 0.000 0.939 70 T CB -1.727 67.120 68.868 -0.034 0.000 1.165 70 T HN 0.121 8.334 8.240 -0.045 0.000 0.615 71 N N 0.460 119.088 118.700 -0.119 0.000 3.937 71 N HA -0.086 4.859 4.740 -0.086 -0.256 0.161 71 N C -0.660 174.808 175.510 -0.070 0.000 1.467 71 N CA 0.540 53.522 53.050 -0.115 0.000 0.884 71 N CB 0.751 39.129 38.487 -0.182 0.000 1.743 71 N HN -0.661 7.530 8.380 -0.136 0.108 0.725 72 A N 2.176 124.988 122.820 -0.013 0.000 2.216 72 A HA -0.067 4.538 4.320 0.255 -0.132 0.214 72 A C 0.755 178.439 177.584 0.167 0.000 1.160 72 A CA 1.839 53.955 52.037 0.131 0.000 0.725 72 A CB -0.430 18.627 19.000 0.096 0.000 0.784 72 A HN 0.214 8.247 8.150 -0.046 0.089 0.472 73 c N -1.367 117.278 118.600 0.074 0.000 2.430 73 c HA -0.333 4.365 4.570 0.087 -0.075 0.288 73 c C 1.555 175.708 174.090 0.105 0.000 1.448 73 c CA 1.831 58.210 56.329 0.082 0.000 1.784 73 c CB -2.367 40.170 42.510 0.046 0.000 1.776 73 c HN -0.357 8.032 8.230 0.020 -0.147 0.547 74 H N 0.020 118.989 119.070 -0.168 0.000 2.502 74 H HA -0.176 4.214 4.556 -0.277 0.000 0.283 74 H C 0.916 175.903 175.328 -0.568 0.000 1.015 74 H CA 2.131 57.923 56.048 -0.426 0.000 1.298 74 H CB 0.594 29.954 29.762 -0.670 0.000 1.411 74 H HN -0.636 7.625 8.280 0.083 0.069 0.556 75 F N -4.185 115.874 119.950 0.182 0.000 2.712 75 F HA 0.049 4.653 4.527 0.129 0.000 0.297 75 F C 0.322 176.213 175.800 0.151 0.000 1.114 75 F CA 0.538 58.631 58.000 0.155 0.000 1.305 75 F CB 1.591 40.704 39.000 0.188 0.000 1.086 75 F HN -0.539 7.713 8.300 0.165 0.147 0.599 76 V N -3.315 116.791 119.914 0.320 0.000 2.975 76 V HA 0.336 4.645 4.120 0.316 0.000 0.318 76 V C -1.122 175.113 176.094 0.235 0.000 1.077 76 V CA -2.957 59.526 62.300 0.307 0.000 1.000 76 V CB 3.052 35.079 31.823 0.340 0.000 1.066 76 V HN -0.214 8.155 8.190 0.298 0.000 0.452 77 K N 1.258 121.866 120.400 0.347 0.000 2.183 77 K HA 0.151 4.562 4.320 0.151 0.000 0.272 77 K C -0.670 176.044 176.600 0.189 0.000 1.113 77 K CA -1.623 54.818 56.287 0.256 0.000 0.949 77 K CB -2.799 29.862 32.500 0.268 0.000 1.365 77 K HN 0.088 8.689 8.250 0.585 0.000 0.420 78 c N 2.609 121.251 118.600 0.070 0.000 2.459 78 c HA 0.241 4.881 4.570 -0.063 -0.108 0.374 78 c C -1.232 172.880 174.090 0.037 0.000 1.241 78 c CA -2.935 53.396 56.329 0.003 0.000 2.352 78 c CB -0.846 41.658 42.510 -0.010 0.000 2.490 78 c HN -0.312 7.961 8.230 0.072 0.000 0.583 79 P HA -0.055 4.411 4.420 -0.029 -0.064 0.271 79 P C -1.196 176.088 177.300 -0.028 0.000 1.220 79 P CA -0.780 62.316 63.100 -0.006 0.000 0.768 79 P CB 0.673 32.379 31.700 0.009 0.000 0.848 80 L N 3.988 125.117 121.223 -0.157 0.000 2.369 80 L HA -0.045 4.003 4.340 -0.487 0.000 0.279 80 L C 0.138 176.983 176.870 -0.041 0.000 1.108 80 L CA -0.157 54.468 54.840 -0.358 0.000 0.852 80 L CB -0.446 41.259 42.059 -0.591 0.000 1.169 80 L HN -0.148 7.996 8.230 -0.145 0.000 0.452 81 V N 5.053 125.055 119.914 0.147 0.000 2.546 81 V HA -0.031 4.134 4.120 0.076 0.000 0.284 81 V C -0.946 175.237 176.094 0.148 0.000 1.050 81 V CA -0.816 61.562 62.300 0.131 0.000 0.981 81 V CB 1.462 33.366 31.823 0.136 0.000 0.990 81 V HN 0.195 8.587 8.190 0.336 0.000 0.474 82 K N 7.545 128.002 120.400 0.095 0.000 2.430 82 K HA -0.460 4.081 4.320 0.106 -0.158 0.280 82 K C 0.982 177.637 176.600 0.093 0.000 1.063 82 K CA 1.548 57.889 56.287 0.091 0.000 1.071 82 K CB -0.483 32.052 32.500 0.058 0.000 0.899 82 K HN 0.476 8.812 8.250 0.069 -0.045 0.473 83 G N 6.002 114.866 108.800 0.107 0.000 2.284 83 G HA2 -0.324 3.675 3.960 0.064 0.000 0.201 83 G HA3 -0.324 3.672 3.960 0.060 0.000 0.201 83 G C -1.417 173.528 174.900 0.074 0.000 0.998 83 G CA -0.401 44.744 45.100 0.076 0.000 0.651 83 G HN 0.498 8.867 8.290 0.131 0.000 0.489 84 Q N 0.942 120.820 119.800 0.130 0.000 2.215 84 Q HA 0.220 4.538 4.340 -0.037 0.000 0.256 84 Q C -1.643 174.388 176.000 0.051 0.000 0.972 84 Q CA -1.403 54.425 55.803 0.042 0.000 0.889 84 Q CB 2.543 31.296 28.738 0.024 0.000 1.281 84 Q HN -0.351 7.979 8.270 0.200 0.061 0.456 85 Q N 1.932 121.612 119.800 -0.200 0.000 2.266 85 Q HA 0.277 4.790 4.340 0.028 -0.156 0.261 85 Q C -1.426 174.255 176.000 -0.532 0.000 0.985 85 Q CA -1.097 54.599 55.803 -0.180 0.000 0.873 85 Q CB 2.629 31.273 28.738 -0.157 0.000 1.306 85 Q HN 0.099 8.199 8.270 -0.282 0.000 0.447 86 Y N 1.391 121.363 120.300 -0.546 0.000 2.512 86 Y HA 0.236 4.616 4.550 -0.283 0.000 0.348 86 Y C -1.856 173.649 175.900 -0.658 0.000 0.990 86 Y CA -1.277 56.497 58.100 -0.544 0.000 1.033 86 Y CB 4.252 42.413 38.460 -0.498 0.000 1.259 86 Y HN 0.568 8.559 8.280 -0.482 0.000 0.461 87 D N -0.249 120.052 120.400 -0.165 0.000 2.425 87 D HA 0.202 4.767 4.640 -0.125 0.000 0.240 87 D C -1.658 174.698 176.300 0.092 0.000 1.080 87 D CA -0.908 53.048 54.000 -0.072 0.000 0.836 87 D CB 1.163 41.939 40.800 -0.040 0.000 1.125 87 D HN 0.102 8.433 8.370 -0.066 0.000 0.525 88 I N 1.758 122.443 120.570 0.191 0.000 2.339 88 I HA 0.273 4.630 4.170 0.312 0.000 0.290 88 I C -1.991 174.212 176.117 0.143 0.000 0.994 88 I CA -1.472 59.990 61.300 0.270 0.000 1.191 88 I CB 2.626 40.860 38.000 0.390 0.000 1.343 88 I HN -0.395 7.939 8.210 0.207 0.000 0.458 89 K N 9.730 130.181 120.400 0.084 0.000 2.299 89 K HA 0.128 4.443 4.320 -0.008 0.000 0.268 89 K C -1.773 174.638 176.600 -0.315 0.000 1.075 89 K CA -0.793 55.475 56.287 -0.032 0.000 0.936 89 K CB 0.521 33.038 32.500 0.029 0.000 1.228 89 K HN 0.336 8.697 8.250 0.185 0.000 0.454 90 Y N 7.194 127.219 120.300 -0.459 0.000 2.429 90 Y HA 0.195 3.874 4.550 -1.452 0.000 0.342 90 Y C -2.062 173.686 175.900 -0.253 0.000 1.004 90 Y CA -2.357 55.314 58.100 -0.716 0.000 1.075 90 Y CB 3.741 41.902 38.460 -0.500 0.000 1.214 90 Y HN -0.340 7.905 8.280 -0.059 0.000 0.455 91 T N 5.902 119.819 114.554 -1.061 0.000 2.747 91 T HA 0.051 4.164 4.350 -0.395 0.000 0.301 91 T C -1.041 173.063 174.700 -0.993 0.000 0.952 91 T CA -0.808 60.873 62.100 -0.698 0.000 0.983 91 T CB -0.095 68.574 68.868 -0.332 0.000 0.930 91 T HN 0.221 7.895 8.240 -0.944 0.000 0.494 92 W N 8.812 129.714 121.300 -0.664 0.000 2.365 92 W HA 0.012 4.455 4.660 -0.362 0.000 0.371 92 W C -1.873 174.586 176.519 -0.100 0.000 1.006 92 W CA -1.484 55.674 57.345 -0.310 0.000 1.528 92 W CB 0.008 29.455 29.460 -0.022 0.000 1.497 92 W HN 0.576 8.697 8.180 -0.098 0.000 0.367 93 N N 7.298 125.795 118.700 -0.339 0.000 2.423 93 N HA -0.175 4.426 4.740 -0.233 0.000 0.275 93 N C -0.117 175.008 175.510 -0.642 0.000 1.283 93 N CA 0.457 53.303 53.050 -0.339 0.000 0.932 93 N CB -0.037 38.339 38.487 -0.185 0.000 1.185 93 N HN -0.328 7.912 8.380 -0.233 0.000 0.483 94 V N 6.223 125.776 119.914 -0.600 0.000 2.763 94 V HA -0.057 3.243 4.120 -1.366 0.000 0.306 94 V C -1.497 174.344 176.094 -0.422 0.000 1.059 94 V CA -1.058 60.800 62.300 -0.736 0.000 1.138 94 V CB -0.006 31.585 31.823 -0.386 0.000 0.940 94 V HN -0.255 7.724 8.190 -0.352 0.000 0.489 95 P HA 0.123 4.439 4.420 -0.174 0.000 0.275 95 P C -0.291 176.932 177.300 -0.127 0.000 1.227 95 P CA -0.719 62.263 63.100 -0.197 0.000 0.781 95 P CB 0.689 32.303 31.700 -0.145 0.000 0.906 96 K N 0.698 121.046 120.400 -0.086 0.000 2.525 96 K HA -0.136 4.152 4.320 -0.053 0.000 0.192 96 K C 0.773 177.348 176.600 -0.041 0.000 1.029 96 K CA 1.421 57.676 56.287 -0.055 0.000 1.029 96 K CB -0.725 31.751 32.500 -0.040 0.000 0.814 96 K HN 0.298 8.499 8.250 -0.083 0.000 0.503 97 I N -7.728 112.816 120.570 -0.044 0.000 3.035 97 I HA 0.004 4.161 4.170 -0.023 0.000 0.271 97 I C -0.785 175.317 176.117 -0.026 0.000 1.190 97 I CA -0.601 60.682 61.300 -0.028 0.000 1.472 97 I CB -0.392 37.595 38.000 -0.022 0.000 1.116 97 I HN -0.642 7.436 8.210 -0.057 0.098 0.443 98 A N 2.368 125.168 122.820 -0.034 0.000 2.581 98 A HA -0.148 4.165 4.320 -0.012 0.000 0.257 98 A C -1.878 175.691 177.584 -0.025 0.000 1.022 98 A CA -0.823 51.199 52.037 -0.025 0.000 0.812 98 A CB -0.602 18.376 19.000 -0.036 0.000 0.918 98 A HN -0.668 7.452 8.150 -0.049 0.000 0.516 99 P HA 0.045 4.453 4.420 -0.020 0.000 0.285 99 P C -0.986 176.299 177.300 -0.026 0.000 1.259 99 P CA -1.262 61.827 63.100 -0.019 0.000 0.794 99 P CB 1.134 32.826 31.700 -0.013 0.000 0.940 100 K N 2.775 123.156 120.400 -0.031 0.000 2.161 100 K HA -0.301 4.143 4.320 -0.055 -0.157 0.260 100 K C -0.530 176.051 176.600 -0.032 0.000 1.158 100 K CA 0.900 57.163 56.287 -0.040 0.000 1.172 100 K CB -1.258 31.218 32.500 -0.039 0.000 0.917 100 K HN 0.231 8.465 8.250 -0.027 0.000 0.410 101 S N 2.962 118.643 115.700 -0.031 0.000 2.438 101 S HA 0.125 4.585 4.470 -0.017 0.000 0.293 101 S C 1.070 175.656 174.600 -0.023 0.000 1.141 101 S CA -1.649 56.538 58.200 -0.022 0.000 1.080 101 S CB 1.174 64.365 63.200 -0.015 0.000 0.978 101 S HN 0.040 8.331 8.310 -0.037 -0.003 0.479 102 E N 6.683 126.873 120.200 -0.017 0.000 2.108 102 E HA -0.395 3.943 4.350 -0.019 0.000 0.203 102 E C -0.442 176.154 176.600 -0.007 0.000 1.022 102 E CA 2.688 59.080 56.400 -0.013 0.000 0.823 102 E CB -0.046 29.651 29.700 -0.006 0.000 0.744 102 E HN 0.532 8.883 8.360 -0.015 0.000 0.456 103 N N -1.910 116.788 118.700 -0.002 0.000 2.295 103 N HA 0.517 5.536 4.740 0.013 -0.271 0.293 103 N C -1.966 173.542 175.510 -0.003 0.000 1.040 103 N CA -0.677 52.377 53.050 0.007 0.000 0.840 103 N CB 3.491 41.988 38.487 0.017 0.000 1.468 103 N HN -0.307 8.069 8.380 -0.005 0.000 0.478 104 V N 2.959 122.869 119.914 -0.007 0.000 2.914 104 V HA 0.590 4.952 4.120 -0.009 -0.248 0.314 104 V C -1.852 174.229 176.094 -0.021 0.000 1.084 104 V CA -2.714 59.578 62.300 -0.013 0.000 0.963 104 V CB 4.720 36.532 31.823 -0.018 0.000 1.025 104 V HN 0.423 8.461 8.190 -0.002 0.151 0.432 105 V N 5.384 125.283 119.914 -0.026 0.000 2.443 105 V HA 0.231 4.325 4.120 -0.043 0.000 0.293 105 V C -1.189 174.867 176.094 -0.064 0.000 1.021 105 V CA -1.366 60.909 62.300 -0.041 0.000 0.848 105 V CB 1.969 33.771 31.823 -0.035 0.000 0.998 105 V HN -0.289 7.978 8.190 -0.018 -0.088 0.424 106 V N 8.555 128.405 119.914 -0.107 0.000 2.481 106 V HA 0.410 4.663 4.120 -0.160 -0.230 0.286 106 V C -0.607 175.387 176.094 -0.168 0.000 1.042 106 V CA -0.862 61.327 62.300 -0.186 0.000 0.928 106 V CB 1.639 33.267 31.823 -0.325 0.000 0.986 106 V HN 0.601 8.730 8.190 -0.100 0.000 0.462 107 T N 9.487 123.938 114.554 -0.172 0.000 2.815 107 T HA 0.540 5.041 4.350 -0.111 -0.218 0.289 107 T C -1.386 173.217 174.700 -0.161 0.000 1.000 107 T CA -0.737 61.284 62.100 -0.131 0.000 0.958 107 T CB 1.644 70.462 68.868 -0.084 0.000 0.944 107 T HN 0.345 8.453 8.240 -0.183 0.022 0.442 108 V N 7.844 127.668 119.914 -0.150 0.000 2.407 108 V HA 0.301 4.482 4.120 -0.179 -0.168 0.278 108 V C -2.050 173.974 176.094 -0.116 0.000 1.037 108 V CA -1.326 60.885 62.300 -0.148 0.000 0.900 108 V CB 1.630 33.378 31.823 -0.125 0.000 0.983 108 V HN 0.327 8.343 8.190 -0.124 0.100 0.459 109 K N 7.765 128.094 120.400 -0.118 0.000 2.507 109 K HA 0.280 4.639 4.320 -0.128 -0.115 0.251 109 K C -2.170 174.336 176.600 -0.157 0.000 0.943 109 K CA -1.797 54.416 56.287 -0.123 0.000 0.794 109 K CB 3.771 36.217 32.500 -0.090 0.000 1.188 109 K HN 0.312 8.465 8.250 -0.113 0.029 0.428 110 L N 4.517 125.606 121.223 -0.224 0.000 2.309 110 L HA 0.755 5.226 4.340 -0.233 -0.270 0.282 110 L C -0.583 176.165 176.870 -0.204 0.000 1.036 110 L CA -1.326 53.344 54.840 -0.284 0.000 0.806 110 L CB 2.182 43.899 42.059 -0.569 0.000 1.220 110 L HN -0.203 7.776 8.230 -0.227 0.114 0.429 111 I N 1.669 122.145 120.570 -0.157 0.000 2.468 111 I HA 0.465 4.790 4.170 -0.106 -0.218 0.285 111 I C -0.346 175.714 176.117 -0.095 0.000 1.039 111 I CA -1.221 60.014 61.300 -0.109 0.000 1.074 111 I CB 2.657 40.609 38.000 -0.079 0.000 1.228 111 I HN 0.343 8.437 8.210 -0.153 0.024 0.436 112 G N 7.322 116.072 108.800 -0.084 0.000 3.229 112 G HA2 -0.006 4.135 3.960 -0.071 0.000 0.165 112 G HA3 -0.006 3.917 3.960 -0.062 0.000 0.165 112 G C -1.252 173.620 174.900 -0.047 0.000 1.753 112 G CA -0.133 44.928 45.100 -0.066 0.000 1.054 112 G HN -0.062 8.178 8.290 -0.083 0.000 0.544 113 D N -2.612 117.766 120.400 -0.036 0.000 2.469 113 D HA 0.041 4.664 4.640 -0.028 0.000 0.213 113 D C -0.526 175.761 176.300 -0.021 0.000 1.135 113 D CA 0.840 54.824 54.000 -0.027 0.000 0.834 113 D CB 0.315 41.103 40.800 -0.021 0.000 1.009 113 D HN -0.123 8.227 8.370 -0.035 0.000 0.507 114 N N -2.060 116.627 118.700 -0.022 0.000 2.171 114 N HA 0.074 4.806 4.740 -0.013 0.000 0.212 114 N C -0.786 174.713 175.510 -0.019 0.000 1.184 114 N CA 0.136 53.176 53.050 -0.016 0.000 0.888 114 N CB 1.501 39.982 38.487 -0.010 0.000 1.038 114 N HN -0.145 8.219 8.380 -0.027 0.000 0.517 115 G N -1.548 107.235 108.800 -0.028 0.000 2.403 115 G HA2 -0.166 3.777 3.960 -0.029 0.000 0.223 115 G HA3 -0.166 3.779 3.960 -0.026 0.000 0.223 115 G C -2.650 172.223 174.900 -0.046 0.000 1.287 115 G CA -0.144 44.937 45.100 -0.031 0.000 0.982 115 G HN -0.418 7.853 8.290 -0.033 0.000 0.471 116 V N 2.220 122.105 119.914 -0.049 0.000 2.368 116 V HA 0.140 4.307 4.120 -0.084 -0.098 0.266 116 V C 0.332 176.375 176.094 -0.085 0.000 1.045 116 V CA -0.494 61.763 62.300 -0.072 0.000 0.899 116 V CB -0.692 31.091 31.823 -0.065 0.000 1.006 116 V HN 0.097 8.263 8.190 -0.039 0.000 0.470 117 L N 5.707 126.856 121.223 -0.124 0.000 2.081 117 L HA -0.372 3.928 4.340 -0.066 0.000 0.212 117 L C -0.113 176.668 176.870 -0.148 0.000 1.080 117 L CA 2.610 57.368 54.840 -0.137 0.000 0.754 117 L CB -0.018 41.900 42.059 -0.236 0.000 0.893 117 L HN 0.531 8.675 8.230 -0.136 0.005 0.433 118 A N -7.195 115.498 122.820 -0.211 0.000 2.594 118 A HA 0.223 4.504 4.320 -0.066 0.000 0.307 118 A C -2.311 175.198 177.584 -0.126 0.000 1.203 118 A CA -0.964 50.982 52.037 -0.151 0.000 0.644 118 A CB 1.608 20.471 19.000 -0.229 0.000 1.349 118 A HN -0.641 7.361 8.150 -0.234 0.007 0.510 119 c N -1.559 116.989 118.600 -0.086 0.000 3.275 119 c HA 0.845 5.553 4.570 -0.094 -0.195 0.345 119 c C -2.078 171.984 174.090 -0.047 0.000 1.257 119 c CA -0.042 56.244 56.329 -0.072 0.000 1.203 119 c CB 3.009 45.486 42.510 -0.055 0.000 1.492 119 c HN 0.193 8.388 8.230 -0.057 0.000 0.484 120 A N 3.165 125.953 122.820 -0.053 0.000 2.547 120 A HA 0.445 4.751 4.320 -0.024 0.000 0.297 120 A C -2.835 174.718 177.584 -0.052 0.000 1.056 120 A CA -0.320 51.693 52.037 -0.040 0.000 0.688 120 A CB 3.418 22.396 19.000 -0.036 0.000 1.282 120 A HN 0.556 8.666 8.150 -0.067 0.000 0.400 121 I N 1.780 122.326 120.570 -0.040 0.000 2.468 121 I HA 0.316 4.590 4.170 -0.061 -0.140 0.285 121 I C -1.696 174.398 176.117 -0.038 0.000 1.039 121 I CA -0.774 60.498 61.300 -0.046 0.000 1.074 121 I CB 4.276 42.253 38.000 -0.038 0.000 1.228 121 I HN -0.373 7.821 8.210 -0.028 0.000 0.436 122 A N 7.975 130.767 122.820 -0.047 0.000 2.310 122 A HA 0.712 5.025 4.320 -0.013 0.000 0.299 122 A C -0.503 177.065 177.584 -0.027 0.000 1.147 122 A CA -1.469 50.552 52.037 -0.028 0.000 0.818 122 A CB 2.193 21.172 19.000 -0.034 0.000 1.096 122 A HN 0.193 8.304 8.150 -0.065 0.000 0.495 123 T N 2.594 117.137 114.554 -0.018 0.000 3.523 123 T HA -0.069 4.250 4.350 -0.052 0.000 0.216 123 T C 0.384 175.080 174.700 -0.007 0.000 0.922 123 T CA 0.199 62.270 62.100 -0.047 0.000 1.558 123 T CB 0.760 69.567 68.868 -0.102 0.000 1.424 123 T HN 0.098 8.336 8.240 -0.003 0.000 0.452 124 H N 4.006 123.070 119.070 -0.010 0.000 3.216 124 H HA -0.186 4.363 4.556 -0.012 0.000 0.283 124 H C -0.864 174.453 175.328 -0.019 0.000 0.921 124 H CA 0.218 56.260 56.048 -0.010 0.000 1.419 124 H CB 0.342 30.105 29.762 0.001 0.000 1.460 124 H HN -0.070 8.198 8.280 -0.021 0.000 0.553 125 G N 2.099 110.977 108.800 0.130 0.000 2.742 125 G HA2 0.214 4.184 3.960 0.018 0.000 0.296 125 G HA3 0.214 4.345 3.960 0.003 -0.170 0.296 125 G C -2.246 172.659 174.900 0.008 0.000 1.436 125 G CA -0.043 45.076 45.100 0.031 0.000 0.928 125 G HN -0.101 8.285 8.290 0.160 0.000 0.520 126 K N 1.918 122.300 120.400 -0.030 0.000 2.543 126 K HA 0.306 4.711 4.320 -0.029 -0.103 0.255 126 K C -2.042 174.511 176.600 -0.079 0.000 0.934 126 K CA -0.237 56.024 56.287 -0.044 0.000 0.810 126 K CB 4.997 37.470 32.500 -0.045 0.000 1.315 126 K HN 0.441 8.662 8.250 -0.047 0.000 0.433 127 I N 2.202 122.726 120.570 -0.077 0.000 2.460 127 I HA 0.251 4.442 4.170 -0.131 -0.100 0.298 127 I C -0.668 175.371 176.117 -0.131 0.000 0.989 127 I CA -0.926 60.311 61.300 -0.104 0.000 1.173 127 I CB 2.241 40.201 38.000 -0.066 0.000 1.338 127 I HN 0.158 8.334 8.210 -0.057 0.000 0.456 128 R N 3.888 124.264 120.500 -0.207 0.000 2.922 128 R HA 0.368 4.629 4.340 -0.131 0.000 0.256 128 R C -2.396 173.806 176.300 -0.163 0.000 1.138 128 R CA -1.845 54.130 56.100 -0.207 0.000 0.995 128 R CB 4.363 34.474 30.300 -0.315 0.000 1.226 128 R HN 0.332 8.448 8.270 -0.257 0.000 0.481 129 D N 0.000 120.346 120.400 -0.090 0.000 6.856 129 D HA 0.000 4.631 4.640 -0.015 0.000 0.175 129 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 129 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 129 D HN 0.000 8.321 8.370 -0.081 0.000 0.683