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 2d93_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDDD IEQLLEFMHQ LPAFANMTMS VRRELCSVMI FEVVEQAGAI DATA SEQUENCE ILEDGQELDS WYVILNGTVE ISHPDGKVEN LFMGNSFGIT PTLDKQYMHG DATA SEQUENCE IVRTKVDDCQ FVCIAQQDYW RILNHVEKSG PSSG 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 3.911 3.960 -0.082 0.000 0.244 1 G C 0.000 174.866 174.900 -0.057 0.000 0.946 1 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 2 S N 6.125 121.796 115.700 -0.048 0.000 2.464 2 S HA 0.287 4.732 4.470 -0.042 0.000 0.313 2 S C -0.496 174.076 174.600 -0.047 0.000 1.078 2 S CA -0.123 58.051 58.200 -0.042 0.000 1.096 2 S CB 0.214 63.394 63.200 -0.032 0.000 1.032 2 S HN 0.067 8.350 8.310 -0.045 0.000 0.498 3 S N 3.550 119.218 115.700 -0.053 0.000 2.546 3 S HA 0.146 4.587 4.470 -0.048 0.000 0.272 3 S C -0.130 174.440 174.600 -0.050 0.000 1.140 3 S CA -0.189 57.978 58.200 -0.056 0.000 0.920 3 S CB 2.446 65.602 63.200 -0.074 0.000 1.083 3 S HN -0.174 8.103 8.310 -0.054 0.000 0.476 4 G N 2.824 111.599 108.800 -0.042 0.000 2.298 4 G HA2 -0.158 3.783 3.960 -0.031 0.000 0.284 4 G HA3 -0.158 3.783 3.960 -0.031 0.000 0.284 4 G C -0.917 173.960 174.900 -0.040 0.000 1.013 4 G CA 0.846 45.925 45.100 -0.036 0.000 1.365 4 G HN 0.352 8.617 8.290 -0.041 0.000 0.415 5 S N 2.762 118.439 115.700 -0.039 0.000 2.565 5 S HA 0.078 4.528 4.470 -0.033 0.000 0.274 5 S C -0.760 173.821 174.600 -0.033 0.000 1.144 5 S CA -0.873 57.304 58.200 -0.040 0.000 0.849 5 S CB 2.271 65.436 63.200 -0.058 0.000 1.103 5 S HN -0.424 7.865 8.310 -0.036 0.000 0.455 6 S N 2.868 118.551 115.700 -0.027 0.000 2.580 6 S HA 0.158 4.617 4.470 -0.018 0.000 0.266 6 S C 0.981 175.567 174.600 -0.024 0.000 1.354 6 S CA 0.773 58.960 58.200 -0.021 0.000 1.008 6 S CB 0.517 63.709 63.200 -0.014 0.000 0.898 6 S HN 0.097 8.392 8.310 -0.026 0.000 0.555 7 G N 0.774 109.563 108.800 -0.018 0.000 2.797 7 G HA2 0.008 3.954 3.960 -0.024 0.000 0.211 7 G HA3 0.008 3.958 3.960 -0.017 0.000 0.211 7 G C 0.270 175.163 174.900 -0.012 0.000 1.236 7 G CA 0.597 45.687 45.100 -0.018 0.000 0.833 7 G HN 0.256 8.537 8.290 -0.015 0.000 0.624 8 D N 0.420 120.815 120.400 -0.008 0.000 2.157 8 D HA -0.177 4.461 4.640 -0.003 0.000 0.191 8 D C -0.195 176.104 176.300 -0.002 0.000 1.004 8 D CA 1.949 55.947 54.000 -0.004 0.000 0.854 8 D CB 0.194 40.992 40.800 -0.004 0.000 0.936 8 D HN -0.011 8.354 8.370 -0.009 0.000 0.446 9 D N -3.599 116.799 120.400 -0.003 0.000 2.434 9 D HA -0.005 4.636 4.640 0.003 0.000 0.275 9 D C -0.769 175.530 176.300 -0.003 0.000 1.172 9 D CA -0.758 53.242 54.000 -0.000 0.000 0.916 9 D CB -0.750 40.050 40.800 0.001 0.000 1.041 9 D HN -0.211 8.150 8.370 -0.006 0.006 0.501 10 D N 2.649 123.047 120.400 -0.003 0.000 2.144 10 D HA -0.175 4.452 4.640 -0.022 0.000 0.207 10 D C 1.234 177.534 176.300 0.000 0.000 0.970 10 D CA 2.137 56.129 54.000 -0.012 0.000 0.853 10 D CB 0.737 41.524 40.800 -0.020 0.000 1.007 10 D HN -0.237 8.133 8.370 0.000 0.000 0.469 11 I N 0.393 120.974 120.570 0.019 0.000 2.185 11 I HA -0.503 3.698 4.170 0.051 0.000 0.246 11 I C 1.749 177.881 176.117 0.026 0.000 1.088 11 I CA 4.149 65.469 61.300 0.034 0.000 1.347 11 I CB -0.352 37.670 38.000 0.037 0.000 1.041 11 I HN 0.188 8.410 8.210 0.021 0.000 0.415 12 E N -1.296 118.915 120.200 0.018 0.000 2.033 12 E HA -0.515 3.848 4.350 0.020 0.000 0.199 12 E C 2.410 179.026 176.600 0.026 0.000 1.011 12 E CA 3.976 60.387 56.400 0.019 0.000 0.815 12 E CB -0.875 28.832 29.700 0.011 0.000 0.755 12 E HN 0.328 8.691 8.360 0.014 0.006 0.451 13 Q N -3.049 116.761 119.800 0.016 0.000 2.152 13 Q HA -0.275 4.080 4.340 0.026 0.000 0.206 13 Q C 2.840 178.862 176.000 0.037 0.000 0.985 13 Q CA 3.016 58.830 55.803 0.018 0.000 0.863 13 Q CB -0.751 27.983 28.738 -0.007 0.000 0.904 13 Q HN -0.235 8.040 8.270 0.007 0.000 0.422 14 L N -0.928 120.312 121.223 0.029 0.000 2.109 14 L HA -0.135 4.223 4.340 0.030 0.000 0.207 14 L C 1.360 178.303 176.870 0.122 0.000 1.086 14 L CA 2.163 57.034 54.840 0.051 0.000 0.760 14 L CB -0.449 41.627 42.059 0.030 0.000 0.910 14 L HN -0.924 7.206 8.230 0.017 0.110 0.437 15 L N -0.029 121.239 121.223 0.074 0.000 1.989 15 L HA -0.513 3.849 4.340 0.036 0.000 0.211 15 L C 2.330 179.263 176.870 0.105 0.000 1.071 15 L CA 3.604 58.482 54.840 0.064 0.000 0.749 15 L CB -0.662 41.420 42.059 0.038 0.000 0.890 15 L HN 0.413 8.475 8.230 0.052 0.199 0.431 16 E N -2.161 118.105 120.200 0.110 0.000 2.114 16 E HA -0.475 3.943 4.350 0.113 0.000 0.199 16 E C 2.584 179.294 176.600 0.183 0.000 1.008 16 E CA 3.035 59.514 56.400 0.131 0.000 0.810 16 E CB -0.365 29.399 29.700 0.107 0.000 0.739 16 E HN -0.316 8.096 8.360 0.086 0.000 0.456 17 F N -0.099 119.878 119.950 0.044 0.000 2.206 17 F HA -0.235 4.326 4.527 0.057 0.000 0.298 17 F C 1.023 176.859 175.800 0.061 0.000 1.090 17 F CA 2.979 61.006 58.000 0.044 0.000 1.323 17 F CB 0.226 39.235 39.000 0.015 0.000 1.028 17 F HN -0.847 7.530 8.300 0.306 0.106 0.492 18 M N -1.840 117.749 119.600 -0.019 0.000 2.106 18 M HA -0.448 3.838 4.480 -0.324 0.000 0.259 18 M C 2.442 178.724 176.300 -0.031 0.000 1.068 18 M CA 3.177 58.378 55.300 -0.166 0.000 1.100 18 M CB -1.295 31.198 32.600 -0.180 0.000 1.351 18 M HN -0.742 7.571 8.290 0.202 0.098 0.404 19 H N -0.017 119.024 119.070 -0.049 0.000 2.387 19 H HA -0.285 4.292 4.556 0.036 0.000 0.299 19 H C 1.067 176.370 175.328 -0.042 0.000 1.090 19 H CA 2.988 59.032 56.048 -0.008 0.000 1.332 19 H CB 0.110 29.874 29.762 0.004 0.000 1.386 19 H HN -0.529 7.831 8.280 0.144 0.006 0.516 20 Q N -3.134 116.476 119.800 -0.316 0.000 2.112 20 Q HA -0.274 3.812 4.340 -0.423 0.000 0.206 20 Q C 0.648 176.460 176.000 -0.313 0.000 0.987 20 Q CA 1.841 57.430 55.803 -0.358 0.000 0.858 20 Q CB 0.068 28.656 28.738 -0.250 0.000 0.905 20 Q HN -0.655 7.421 8.270 -0.151 0.104 0.420 21 L N -2.802 118.247 121.223 -0.290 0.000 2.397 21 L HA 0.107 4.364 4.340 -0.139 0.000 0.271 21 L C -0.758 176.072 176.870 -0.067 0.000 1.148 21 L CA -2.031 52.719 54.840 -0.150 0.000 0.825 21 L CB -0.546 41.459 42.059 -0.090 0.000 1.117 21 L HN -0.922 7.078 8.230 -0.372 0.007 0.456 22 P HA -0.129 4.281 4.420 -0.017 0.000 0.215 22 P C 0.834 178.146 177.300 0.020 0.000 1.157 22 P CA 2.101 65.193 63.100 -0.013 0.000 0.859 22 P CB 0.456 32.154 31.700 -0.004 0.000 0.786 23 A N -0.898 121.911 122.820 -0.019 0.000 1.948 23 A HA -0.262 4.086 4.320 0.047 0.000 0.220 23 A C 1.334 178.938 177.584 0.034 0.000 1.177 23 A CA 2.724 54.750 52.037 -0.019 0.000 0.636 23 A CB -0.894 18.038 19.000 -0.115 0.000 0.815 23 A HN -0.461 7.662 8.150 -0.046 0.000 0.449 24 F N -6.193 113.840 119.950 0.138 0.000 2.789 24 F HA -0.059 4.617 4.527 0.249 0.000 0.300 24 F C -0.374 175.487 175.800 0.102 0.000 1.132 24 F CA 0.005 58.093 58.000 0.146 0.000 1.404 24 F CB -0.579 38.463 39.000 0.070 0.000 1.114 24 F HN -0.022 8.279 8.300 0.028 0.016 0.584 25 A N -0.409 122.540 122.820 0.215 0.000 2.044 25 A HA -0.107 4.335 4.320 0.203 0.000 0.213 25 A C 1.789 179.450 177.584 0.127 0.000 1.169 25 A CA 1.322 53.456 52.037 0.162 0.000 0.724 25 A CB 0.108 19.160 19.000 0.088 0.000 0.840 25 A HN -0.174 7.856 8.150 0.155 0.213 0.463 26 N N -1.528 117.235 118.700 0.104 0.000 2.247 26 N HA -0.319 4.454 4.740 0.055 0.000 0.189 26 N C -0.480 175.066 175.510 0.060 0.000 1.009 26 N CA 2.672 55.763 53.050 0.068 0.000 0.872 26 N CB 0.507 39.024 38.487 0.050 0.000 0.980 26 N HN -0.077 8.368 8.380 0.108 0.000 0.436 27 M N -5.717 113.937 119.600 0.090 0.000 2.508 27 M HA 0.311 4.807 4.480 0.027 0.000 0.327 27 M C -0.523 175.824 176.300 0.078 0.000 1.160 27 M CA -1.154 54.184 55.300 0.062 0.000 0.980 27 M CB 2.750 35.386 32.600 0.060 0.000 1.693 27 M HN -0.760 7.573 8.290 0.137 0.039 0.452 28 T N 1.635 116.216 114.554 0.046 0.000 2.716 28 T HA -0.261 4.119 4.350 0.050 0.000 0.335 28 T C 1.324 176.057 174.700 0.055 0.000 1.081 28 T CA 1.133 63.259 62.100 0.044 0.000 1.073 28 T CB 1.386 70.268 68.868 0.023 0.000 0.993 28 T HN 0.371 8.625 8.240 0.023 0.000 0.547 29 M N 2.850 122.476 119.600 0.042 0.000 2.059 29 M HA -0.277 4.239 4.480 0.059 0.000 0.259 29 M C 1.193 177.512 176.300 0.032 0.000 1.072 29 M CA 2.825 58.148 55.300 0.038 0.000 1.117 29 M CB 0.016 32.623 32.600 0.013 0.000 1.320 29 M HN 0.438 8.746 8.290 0.030 0.000 0.408 30 S N 0.542 116.253 115.700 0.018 0.000 2.393 30 S HA -0.428 4.047 4.470 0.010 0.000 0.234 30 S C 1.749 176.358 174.600 0.016 0.000 1.064 30 S CA 3.455 61.661 58.200 0.011 0.000 1.088 30 S CB -0.732 62.470 63.200 0.003 0.000 0.939 30 S HN 0.242 8.560 8.310 0.014 0.000 0.448 31 V N 0.475 120.401 119.914 0.020 0.000 2.392 31 V HA -0.521 3.604 4.120 0.010 0.000 0.249 31 V C 1.719 177.856 176.094 0.072 0.000 1.059 31 V CA 4.015 66.334 62.300 0.032 0.000 1.051 31 V CB -0.589 31.250 31.823 0.027 0.000 0.658 31 V HN 0.081 8.281 8.190 0.018 0.001 0.455 32 R N -1.259 119.288 120.500 0.078 0.000 2.070 32 R HA -0.365 4.041 4.340 0.109 0.000 0.232 32 R C 2.191 178.505 176.300 0.024 0.000 1.138 32 R CA 3.690 59.829 56.100 0.066 0.000 0.936 32 R CB -0.619 29.711 30.300 0.051 0.000 0.839 32 R HN 0.155 8.347 8.270 0.071 0.121 0.429 33 R N -0.601 119.911 120.500 0.020 0.000 2.091 33 R HA -0.332 4.014 4.340 0.009 0.000 0.238 33 R C 2.165 178.474 176.300 0.016 0.000 1.136 33 R CA 2.768 58.876 56.100 0.014 0.000 0.959 33 R CB -0.524 29.784 30.300 0.013 0.000 0.856 33 R HN -0.368 7.918 8.270 0.025 0.000 0.437 34 E N -1.305 118.908 120.200 0.021 0.000 2.077 34 E HA -0.274 4.083 4.350 0.013 0.000 0.193 34 E C 3.038 179.656 176.600 0.031 0.000 0.989 34 E CA 2.714 59.126 56.400 0.020 0.000 0.800 34 E CB -0.231 29.477 29.700 0.015 0.000 0.746 34 E HN -0.385 7.981 8.360 0.023 0.007 0.452 35 L N 0.261 121.519 121.223 0.058 0.000 2.046 35 L HA -0.370 4.030 4.340 0.100 0.000 0.208 35 L C 2.456 179.329 176.870 0.005 0.000 1.077 35 L CA 3.316 58.206 54.840 0.084 0.000 0.747 35 L CB -0.117 42.052 42.059 0.184 0.000 0.896 35 L HN 0.055 8.249 8.230 0.067 0.077 0.432 36 C N -5.092 114.196 119.300 -0.019 0.000 2.409 36 C HA -0.297 4.102 4.460 -0.101 0.000 0.288 36 C C 0.843 175.801 174.990 -0.052 0.000 1.395 36 C CA 2.314 61.304 59.018 -0.047 0.000 1.792 36 C CB -1.583 26.158 27.740 0.002 0.000 1.847 36 C HN -0.116 8.111 8.230 -0.004 0.000 0.534 37 S N -2.225 113.459 115.700 -0.026 0.000 2.535 37 S HA -0.011 4.450 4.470 -0.014 0.000 0.214 37 S C 0.288 174.865 174.600 -0.039 0.000 0.980 37 S CA 1.433 59.621 58.200 -0.020 0.000 0.907 37 S CB 0.868 64.069 63.200 0.001 0.000 0.790 37 S HN -0.373 7.739 8.310 -0.010 0.192 0.510 38 V N -4.312 115.574 119.914 -0.046 0.000 3.166 38 V HA 0.318 4.412 4.120 -0.044 0.000 0.332 38 V C -2.018 174.026 176.094 -0.083 0.000 1.434 38 V CA -0.815 61.461 62.300 -0.040 0.000 1.121 38 V CB 1.257 33.089 31.823 0.014 0.000 1.062 38 V HN -0.184 7.780 8.190 -0.040 0.202 0.489 39 M N -1.331 118.165 119.600 -0.174 0.000 2.364 39 M HA 0.520 5.014 4.480 -0.189 -0.127 0.334 39 M C -1.207 174.811 176.300 -0.470 0.000 1.107 39 M CA -0.941 54.201 55.300 -0.264 0.000 0.988 39 M CB 3.009 35.462 32.600 -0.244 0.000 1.673 39 M HN -0.713 7.404 8.290 -0.191 0.059 0.441 40 I N 2.012 122.355 120.570 -0.379 0.000 2.764 40 I HA 0.046 3.980 4.170 -0.393 0.000 0.294 40 I C -0.420 175.437 176.117 -0.434 0.000 1.045 40 I CA -0.378 60.702 61.300 -0.367 0.000 1.340 40 I CB 1.776 39.671 38.000 -0.175 0.000 1.436 40 I HN 0.593 8.520 8.210 -0.287 0.111 0.567 41 F N 3.787 123.721 119.950 -0.027 0.000 2.388 41 F HA 0.237 4.746 4.527 -0.030 0.000 0.358 41 F C -0.270 175.529 175.800 -0.002 0.000 1.122 41 F CA -0.999 56.987 58.000 -0.024 0.000 1.056 41 F CB 0.696 39.676 39.000 -0.033 0.000 1.155 41 F HN 0.040 8.312 8.300 -0.047 0.000 0.461 42 E N 5.644 125.966 120.200 0.202 0.000 2.331 42 E HA 0.418 4.853 4.350 0.142 0.000 0.275 42 E C -2.574 174.126 176.600 0.167 0.000 0.895 42 E CA -1.135 55.364 56.400 0.165 0.000 0.753 42 E CB 4.785 34.581 29.700 0.160 0.000 1.216 42 E HN -0.058 8.428 8.360 0.210 0.000 0.434 43 V N 3.229 123.222 119.914 0.132 0.000 2.610 43 V HA 0.357 4.631 4.120 0.074 -0.110 0.298 43 V C -1.685 174.474 176.094 0.109 0.000 1.067 43 V CA -1.027 61.322 62.300 0.082 0.000 0.894 43 V CB 2.152 33.973 31.823 -0.003 0.000 1.015 43 V HN 0.269 8.531 8.190 0.120 0.000 0.432 44 V N 9.436 129.455 119.914 0.175 0.000 2.508 44 V HA -0.006 4.197 4.120 0.139 0.000 0.281 44 V C 0.100 176.247 176.094 0.087 0.000 1.041 44 V CA -0.006 62.392 62.300 0.165 0.000 1.016 44 V CB 0.515 32.497 31.823 0.265 0.000 0.984 44 V HN 0.725 9.056 8.190 0.235 0.000 0.478 45 E N 6.081 126.319 120.200 0.063 0.000 2.127 45 E HA -0.132 4.233 4.350 0.026 0.000 0.191 45 E C 0.191 176.814 176.600 0.039 0.000 0.964 45 E CA 2.169 58.591 56.400 0.037 0.000 0.832 45 E CB 0.594 30.309 29.700 0.026 0.000 0.790 45 E HN 0.377 8.777 8.360 0.067 0.000 0.465 46 Q N -0.383 119.444 119.800 0.045 0.000 2.389 46 Q HA -0.052 4.306 4.340 0.030 0.000 0.244 46 Q C -0.693 175.336 176.000 0.048 0.000 1.056 46 Q CA -0.794 55.032 55.803 0.038 0.000 0.908 46 Q CB -0.538 28.219 28.738 0.031 0.000 1.273 46 Q HN -0.168 8.132 8.270 0.050 0.000 0.471 47 A N 4.523 127.370 122.820 0.045 0.000 2.377 47 A HA -0.221 4.231 4.320 0.073 -0.088 0.274 47 A C 0.821 178.429 177.584 0.040 0.000 1.178 47 A CA 0.757 52.825 52.037 0.052 0.000 0.836 47 A CB 0.685 19.710 19.000 0.042 0.000 1.111 47 A HN -0.363 7.988 8.150 0.037 -0.180 0.517 48 G N -4.470 104.351 108.800 0.035 0.000 2.321 48 G HA2 -0.385 3.720 3.960 0.009 0.000 0.287 48 G HA3 -0.385 3.582 3.960 0.011 0.000 0.287 48 G C -0.966 173.938 174.900 0.008 0.000 1.018 48 G CA 0.701 45.811 45.100 0.015 0.000 0.855 48 G HN -0.097 8.220 8.290 0.044 0.000 0.507 49 A N -1.697 121.135 122.820 0.020 0.000 2.310 49 A HA 0.346 4.667 4.320 0.002 0.000 0.299 49 A C -1.410 176.157 177.584 -0.029 0.000 1.147 49 A CA -1.215 50.828 52.037 0.009 0.000 0.818 49 A CB 2.282 21.306 19.000 0.041 0.000 1.096 49 A HN -0.342 7.802 8.150 0.042 0.030 0.495 50 I N 2.037 122.580 120.570 -0.046 0.000 2.471 50 I HA 0.016 4.312 4.170 -0.112 -0.194 0.286 50 I C 0.299 176.347 176.117 -0.115 0.000 1.079 50 I CA -0.210 61.037 61.300 -0.088 0.000 1.398 50 I CB -0.246 37.709 38.000 -0.075 0.000 1.403 50 I HN 0.344 8.536 8.210 -0.029 0.000 0.530 51 I N 7.541 127.991 120.570 -0.199 0.000 2.731 51 I HA 0.013 4.069 4.170 -0.190 0.000 0.260 51 I C -0.259 175.691 176.117 -0.278 0.000 1.138 51 I CA 1.113 62.254 61.300 -0.264 0.000 1.461 51 I CB 0.402 38.142 38.000 -0.433 0.000 1.128 51 I HN 0.335 8.296 8.210 -0.228 0.112 0.438 52 L N -3.464 117.591 121.223 -0.281 0.000 2.472 52 L HA 0.305 4.530 4.340 -0.191 0.000 0.260 52 L C -2.302 174.463 176.870 -0.175 0.000 0.963 52 L CA -1.030 53.667 54.840 -0.239 0.000 0.829 52 L CB 3.805 45.678 42.059 -0.309 0.000 1.348 52 L HN -0.878 7.181 8.230 -0.285 0.000 0.408 53 E N 0.673 120.802 120.200 -0.118 0.000 2.232 53 E HA 0.134 4.423 4.350 -0.102 0.000 0.265 53 E C -1.522 175.032 176.600 -0.078 0.000 1.001 53 E CA -1.485 54.860 56.400 -0.091 0.000 0.870 53 E CB 1.179 30.843 29.700 -0.061 0.000 1.175 53 E HN 0.275 8.574 8.360 -0.101 0.000 0.407 54 D N 0.360 120.722 120.400 -0.063 0.000 2.383 54 D HA -0.331 4.352 4.640 -0.046 -0.071 0.252 54 D C 0.773 177.055 176.300 -0.031 0.000 1.166 54 D CA 0.555 54.531 54.000 -0.039 0.000 0.879 54 D CB -0.577 40.214 40.800 -0.015 0.000 1.164 54 D HN 0.022 8.354 8.370 -0.062 0.000 0.462 55 G N 3.289 112.067 108.800 -0.036 0.000 2.165 55 G HA2 -0.535 3.389 3.960 -0.060 0.000 0.226 55 G HA3 -0.535 3.398 3.960 -0.045 0.000 0.226 55 G C -1.544 173.330 174.900 -0.043 0.000 1.035 55 G CA -0.154 44.918 45.100 -0.048 0.000 0.744 55 G HN 0.546 8.691 8.290 -0.049 0.115 0.501 56 Q N -0.327 119.463 119.800 -0.017 0.000 2.307 56 Q HA 0.136 4.478 4.340 0.004 0.000 0.262 56 Q C -0.954 175.097 176.000 0.085 0.000 0.961 56 Q CA -2.025 53.786 55.803 0.013 0.000 0.882 56 Q CB 2.330 31.066 28.738 -0.003 0.000 1.264 56 Q HN -0.537 7.717 8.270 -0.027 0.000 0.446 57 E N 8.266 128.538 120.200 0.120 0.000 2.168 57 E HA -0.192 4.409 4.350 0.418 0.000 0.254 57 E C -0.847 175.837 176.600 0.140 0.000 1.228 57 E CA 0.033 56.564 56.400 0.218 0.000 0.956 57 E CB -0.234 29.577 29.700 0.185 0.000 1.031 57 E HN 0.467 8.869 8.360 0.071 0.000 0.441 58 L N 7.045 128.338 121.223 0.118 0.000 2.500 58 L HA -0.136 4.295 4.340 0.151 0.000 0.272 58 L C -0.523 176.411 176.870 0.106 0.000 1.149 58 L CA 0.580 55.491 54.840 0.119 0.000 0.897 58 L CB -0.433 41.691 42.059 0.107 0.000 1.178 58 L HN -0.092 8.210 8.230 0.119 0.000 0.473 59 D N -1.963 118.512 120.400 0.125 0.000 2.500 59 D HA 0.073 4.758 4.640 0.073 0.000 0.218 59 D C -0.898 175.455 176.300 0.090 0.000 1.140 59 D CA -0.096 53.958 54.000 0.090 0.000 0.830 59 D CB 1.349 42.192 40.800 0.071 0.000 1.055 59 D HN -0.183 8.281 8.370 0.155 0.000 0.512 60 S N -1.341 114.428 115.700 0.114 0.000 2.542 60 S HA 0.347 4.960 4.470 -0.007 -0.147 0.293 60 S C -1.625 172.984 174.600 0.015 0.000 1.089 60 S CA -1.752 56.442 58.200 -0.010 0.000 0.961 60 S CB 2.913 66.004 63.200 -0.183 0.000 1.062 60 S HN -0.904 7.524 8.310 0.195 0.000 0.483 61 W N 4.431 125.509 121.300 -0.370 0.000 2.351 61 W HA 0.129 4.763 4.660 -0.169 -0.075 0.311 61 W C -2.261 173.930 176.519 -0.548 0.000 1.168 61 W CA -0.716 56.385 57.345 -0.407 0.000 1.200 61 W CB 1.411 30.410 29.460 -0.769 0.000 1.221 61 W HN 0.772 8.787 8.180 -0.089 0.112 0.519 62 Y N 5.755 125.567 120.300 -0.813 0.000 2.409 62 Y HA 0.878 5.231 4.550 -0.784 -0.274 0.339 62 Y C -0.748 174.233 175.900 -1.532 0.000 1.033 62 Y CA -2.093 55.330 58.100 -1.129 0.000 1.094 62 Y CB 2.614 40.279 38.460 -1.324 0.000 1.210 62 Y HN 0.780 8.864 8.280 -0.173 0.092 0.456 63 V N 0.936 120.313 119.914 -0.896 0.000 2.569 63 V HA 0.229 3.913 4.120 -0.727 0.000 0.301 63 V C -1.213 174.843 176.094 -0.065 0.000 1.044 63 V CA -1.571 60.333 62.300 -0.661 0.000 0.874 63 V CB 3.198 34.526 31.823 -0.826 0.000 1.002 63 V HN -0.105 7.745 8.190 -0.567 0.000 0.424 64 I N 7.028 127.672 120.570 0.123 0.000 2.576 64 I HA -0.160 4.377 4.170 0.612 0.000 0.288 64 I C 0.363 176.598 176.117 0.197 0.000 1.126 64 I CA 1.294 62.802 61.300 0.347 0.000 1.362 64 I CB -1.450 36.782 38.000 0.388 0.000 1.419 64 I HN -0.156 8.069 8.210 0.026 0.000 0.533 65 L N 9.049 130.336 121.223 0.106 0.000 2.202 65 L HA -0.162 4.464 4.340 0.477 0.000 0.205 65 L C 0.166 177.097 176.870 0.101 0.000 1.083 65 L CA 1.640 56.593 54.840 0.189 0.000 0.790 65 L CB 0.560 42.641 42.059 0.037 0.000 0.942 65 L HN -0.016 8.196 8.230 -0.030 0.000 0.452 66 N N -4.144 114.500 118.700 -0.093 0.000 2.405 66 N HA 0.086 4.848 4.740 0.036 0.000 0.274 66 N C -1.382 174.062 175.510 -0.110 0.000 1.170 66 N CA 0.060 53.069 53.050 -0.068 0.000 0.848 66 N CB 2.579 41.002 38.487 -0.106 0.000 1.629 66 N HN -0.849 7.366 8.380 -0.275 0.000 0.481 67 G N 1.561 110.360 108.800 -0.001 0.000 2.757 67 G HA2 -0.341 3.651 3.960 0.053 0.000 0.638 67 G HA3 -0.341 3.620 3.960 0.002 0.000 0.638 67 G C -1.967 173.017 174.900 0.139 0.000 1.344 67 G CA -0.127 44.998 45.100 0.042 0.000 0.855 67 G HN 0.138 8.445 8.290 0.028 0.000 0.537 68 T N 1.676 116.336 114.554 0.176 0.000 2.855 68 T HA 0.338 4.848 4.350 0.267 0.000 0.281 68 T C -1.175 173.632 174.700 0.179 0.000 1.007 68 T CA -0.602 61.638 62.100 0.233 0.000 1.009 68 T CB 2.217 71.271 68.868 0.309 0.000 0.983 68 T HN 0.013 8.337 8.240 0.141 0.000 0.455 69 V N -0.260 119.722 119.914 0.114 0.000 2.588 69 V HA 0.550 4.699 4.120 0.049 0.000 0.304 69 V C -2.669 173.361 176.094 -0.106 0.000 1.042 69 V CA -2.401 59.911 62.300 0.020 0.000 0.877 69 V CB 2.254 34.074 31.823 -0.006 0.000 0.996 69 V HN -0.025 8.214 8.190 0.083 0.000 0.425 70 E N 5.857 125.988 120.200 -0.114 0.000 2.179 70 E HA 0.559 4.818 4.350 -0.152 0.000 0.275 70 E C -1.552 174.928 176.600 -0.201 0.000 0.945 70 E CA -2.108 54.210 56.400 -0.137 0.000 0.792 70 E CB 3.460 33.114 29.700 -0.077 0.000 1.125 70 E HN 0.653 8.864 8.360 -0.085 0.098 0.397 71 I N 5.550 125.989 120.570 -0.219 0.000 2.441 71 I HA 0.431 4.554 4.170 -0.313 -0.140 0.295 71 I C -1.555 174.399 176.117 -0.272 0.000 0.994 71 I CA -1.200 59.926 61.300 -0.290 0.000 1.144 71 I CB 2.907 40.705 38.000 -0.336 0.000 1.314 71 I HN 0.161 8.260 8.210 -0.186 0.000 0.445 72 S N 3.354 118.864 115.700 -0.317 0.000 2.513 72 S HA 0.494 4.981 4.470 -0.157 -0.112 0.299 72 S C -1.223 173.167 174.600 -0.350 0.000 1.087 72 S CA -2.029 56.028 58.200 -0.239 0.000 1.012 72 S CB 2.427 65.547 63.200 -0.132 0.000 1.044 72 S HN 0.740 8.739 8.310 -0.328 0.114 0.485 73 H N 7.508 126.560 119.070 -0.030 0.000 2.573 73 H HA 0.626 5.179 4.556 -0.005 0.000 0.351 73 H C -1.051 174.271 175.328 -0.010 0.000 1.163 73 H CA -2.063 53.977 56.048 -0.013 0.000 1.205 73 H CB 2.162 31.918 29.762 -0.010 0.000 1.605 73 H HN 0.499 8.803 8.280 0.039 0.000 0.525 74 P HA -0.070 4.375 4.420 0.041 0.000 0.223 74 P C -0.112 177.220 177.300 0.054 0.000 1.151 74 P CA 1.157 64.298 63.100 0.067 0.000 0.787 74 P CB 0.475 32.213 31.700 0.064 0.000 0.788 75 D N -1.998 118.440 120.400 0.063 0.000 2.149 75 D HA -0.137 4.511 4.640 0.013 0.000 0.201 75 D C 0.715 177.029 176.300 0.023 0.000 0.972 75 D CA 0.987 55.001 54.000 0.023 0.000 0.835 75 D CB 0.368 41.161 40.800 -0.012 0.000 0.966 75 D HN -0.002 8.395 8.370 0.102 0.034 0.476 76 G N -2.832 105.996 108.800 0.048 0.000 2.207 76 G HA2 -0.256 3.726 3.960 0.036 0.000 0.193 76 G HA3 -0.256 3.715 3.960 0.019 0.000 0.193 76 G C -1.489 173.438 174.900 0.045 0.000 1.050 76 G CA -0.403 44.719 45.100 0.036 0.000 0.780 76 G HN 0.075 8.418 8.290 0.088 0.000 0.504 77 K N -0.291 120.164 120.400 0.092 0.000 2.259 77 K HA 0.362 4.717 4.320 0.058 0.000 0.252 77 K C -2.149 174.579 176.600 0.213 0.000 0.936 77 K CA -1.449 54.903 56.287 0.108 0.000 0.810 77 K CB 2.334 34.840 32.500 0.009 0.000 1.143 77 K HN -0.357 7.997 8.250 0.143 -0.019 0.427 78 V N 3.748 123.737 119.914 0.126 0.000 2.447 78 V HA 0.458 4.791 4.120 0.047 -0.185 0.292 78 V C -0.528 175.590 176.094 0.040 0.000 1.021 78 V CA -2.574 59.764 62.300 0.063 0.000 0.850 78 V CB 1.005 32.832 31.823 0.008 0.000 1.005 78 V HN 0.238 8.477 8.190 0.082 0.000 0.426 79 E N 6.345 126.561 120.200 0.028 0.000 2.349 79 E HA 0.116 4.466 4.350 0.000 0.000 0.262 79 E C -1.128 175.408 176.600 -0.106 0.000 1.088 79 E CA -1.514 54.877 56.400 -0.016 0.000 0.899 79 E CB 2.010 31.719 29.700 0.015 0.000 1.044 79 E HN -0.129 8.240 8.360 0.016 0.000 0.420 80 N N -0.303 118.297 118.700 -0.166 0.000 2.540 80 N HA 0.271 4.842 4.740 -0.281 0.000 0.275 80 N C -0.981 174.154 175.510 -0.625 0.000 1.053 80 N CA -0.630 52.222 53.050 -0.330 0.000 0.876 80 N CB 1.257 39.601 38.487 -0.239 0.000 1.284 80 N HN 0.064 8.363 8.380 -0.135 0.000 0.518 81 L N 2.208 123.081 121.223 -0.584 0.000 2.334 81 L HA 0.283 4.301 4.340 -0.536 0.000 0.272 81 L C -1.398 175.077 176.870 -0.658 0.000 1.020 81 L CA -0.614 53.908 54.840 -0.530 0.000 0.812 81 L CB 2.091 44.054 42.059 -0.158 0.000 1.264 81 L HN -0.299 7.685 8.230 -0.409 0.000 0.439 82 F N -2.709 117.291 119.950 0.082 0.000 2.620 82 F HA 0.405 4.982 4.527 0.083 0.000 0.320 82 F C -0.362 175.492 175.800 0.091 0.000 1.069 82 F CA -2.262 55.785 58.000 0.079 0.000 0.953 82 F CB 3.611 42.644 39.000 0.054 0.000 1.322 82 F HN -0.021 8.503 8.300 -0.096 -0.282 0.479 83 M N 2.257 122.037 119.600 0.299 0.000 2.301 83 M HA -0.639 3.960 4.480 0.198 0.000 0.404 83 M C 0.380 176.779 176.300 0.164 0.000 1.497 83 M CA 2.451 57.874 55.300 0.204 0.000 0.867 83 M CB -0.476 32.226 32.600 0.169 0.000 2.037 83 M HN 0.812 9.298 8.290 0.326 0.000 0.496 84 G N 6.662 115.539 108.800 0.128 0.000 2.436 84 G HA2 -0.301 3.667 3.960 0.014 0.000 0.204 84 G HA3 -0.301 3.690 3.960 0.052 0.000 0.204 84 G C -0.878 174.035 174.900 0.022 0.000 1.026 84 G CA -0.216 44.915 45.100 0.052 0.000 0.658 84 G HN 0.383 8.763 8.290 0.150 0.000 0.499 85 N N 1.774 120.521 118.700 0.079 0.000 2.297 85 N HA -0.064 4.714 4.740 0.064 0.000 0.232 85 N C -1.526 174.020 175.510 0.060 0.000 1.311 85 N CA 1.413 54.511 53.050 0.080 0.000 0.897 85 N CB 0.885 39.432 38.487 0.100 0.000 1.137 85 N HN 0.088 8.475 8.380 0.122 0.066 0.449 86 S N -1.362 114.401 115.700 0.106 0.000 2.570 86 S HA 0.357 4.734 4.470 -0.156 0.000 0.286 86 S C -1.432 173.328 174.600 0.266 0.000 1.099 86 S CA -1.039 57.204 58.200 0.071 0.000 0.913 86 S CB 2.952 66.293 63.200 0.236 0.000 1.085 86 S HN 0.003 8.395 8.310 0.136 0.000 0.480 87 F N -1.722 118.310 119.950 0.136 0.000 2.719 87 F HA 0.545 5.192 4.527 0.200 0.000 0.309 87 F C -2.099 173.849 175.800 0.245 0.000 1.138 87 F CA -0.956 57.136 58.000 0.154 0.000 0.943 87 F CB 2.170 41.178 39.000 0.013 0.000 1.304 87 F HN 0.812 8.842 8.300 -0.450 0.000 0.445 88 G N 0.016 109.103 108.800 0.479 0.000 1.674 88 G HA2 -0.167 4.031 3.960 0.398 0.000 0.192 88 G HA3 -0.167 4.132 3.960 0.565 0.000 0.192 88 G C -2.344 172.761 174.900 0.343 0.000 1.551 88 G CA -0.001 45.374 45.100 0.458 0.000 1.320 88 G HN 0.304 8.864 8.290 0.449 0.000 0.432 89 I N -1.644 119.141 120.570 0.359 0.000 3.145 89 I HA 0.365 4.623 4.170 0.147 0.000 0.313 89 I C -1.808 174.385 176.117 0.128 0.000 1.122 89 I CA -2.812 58.605 61.300 0.195 0.000 0.987 89 I CB 2.952 41.051 38.000 0.165 0.000 1.236 89 I HN -0.343 8.191 8.210 0.540 0.000 0.453 90 T N -2.530 112.077 114.554 0.089 0.000 2.918 90 T HA 0.372 4.727 4.350 0.008 0.000 0.283 90 T C -0.697 174.035 174.700 0.053 0.000 1.001 90 T CA -3.247 58.877 62.100 0.040 0.000 1.041 90 T CB -0.293 68.566 68.868 -0.016 0.000 1.028 90 T HN 0.284 8.564 8.240 0.066 0.000 0.511 91 P HA 0.042 3.725 4.420 -1.229 0.000 0.239 91 P C -1.216 175.993 177.300 -0.150 0.000 1.184 91 P CA 0.912 63.596 63.100 -0.694 0.000 0.760 91 P CB 0.163 31.316 31.700 -0.913 0.000 0.884 92 T N -5.915 108.600 114.554 -0.066 0.000 2.829 92 T HA 0.188 4.589 4.350 0.085 0.000 0.282 92 T C 1.308 175.890 174.700 -0.197 0.000 0.990 92 T CA -2.300 59.766 62.100 -0.056 0.000 1.028 92 T CB 1.905 70.736 68.868 -0.062 0.000 0.951 92 T HN -0.910 7.169 8.240 -0.081 0.113 0.460 93 L N 2.046 122.955 121.223 -0.523 0.000 2.151 93 L HA -0.331 3.739 4.340 -0.449 0.000 0.215 93 L C -0.238 176.465 176.870 -0.278 0.000 1.084 93 L CA 1.523 56.040 54.840 -0.539 0.000 0.764 93 L CB -0.635 40.919 42.059 -0.842 0.000 0.891 93 L HN 0.387 8.110 8.230 -0.845 0.000 0.435 94 D N -2.473 117.795 120.400 -0.221 0.000 2.520 94 D HA -0.100 4.448 4.640 -0.153 0.000 0.243 94 D C -0.563 175.657 176.300 -0.134 0.000 1.160 94 D CA 0.981 54.889 54.000 -0.154 0.000 0.877 94 D CB 0.158 40.886 40.800 -0.120 0.000 1.150 94 D HN -0.343 7.852 8.370 -0.236 0.033 0.494 95 K N 2.849 123.160 120.400 -0.148 0.000 2.117 95 K HA -0.052 4.201 4.320 -0.112 0.000 0.240 95 K C -0.719 175.703 176.600 -0.297 0.000 1.031 95 K CA 0.184 56.369 56.287 -0.170 0.000 0.909 95 K CB 1.312 33.727 32.500 -0.141 0.000 1.097 95 K HN 0.104 8.268 8.250 -0.143 0.000 0.492 96 Q N -2.734 116.847 119.800 -0.366 0.000 2.534 96 Q HA 0.316 4.229 4.340 -0.712 0.000 0.290 96 Q C -1.978 173.710 176.000 -0.521 0.000 0.991 96 Q CA -1.284 54.222 55.803 -0.496 0.000 0.783 96 Q CB 3.355 31.982 28.738 -0.186 0.000 1.470 96 Q HN 0.309 8.432 8.270 -0.245 0.000 0.406 97 Y N -2.143 118.086 120.300 -0.118 0.000 2.376 97 Y HA 0.273 4.895 4.550 -0.130 -0.150 0.340 97 Y C 0.053 175.692 175.900 -0.436 0.000 0.965 97 Y CA -2.188 55.778 58.100 -0.224 0.000 1.078 97 Y CB 1.961 40.294 38.460 -0.211 0.000 1.193 97 Y HN 0.108 8.130 8.280 -0.431 0.000 0.452 98 M N 3.116 122.644 119.600 -0.121 0.000 2.269 98 M HA -0.104 4.306 4.480 -0.117 0.000 0.350 98 M C -0.413 175.751 176.300 -0.227 0.000 1.429 98 M CA -0.334 54.877 55.300 -0.149 0.000 1.063 98 M CB 0.508 33.061 32.600 -0.079 0.000 1.841 98 M HN 0.276 8.561 8.290 -0.007 0.000 0.455 99 H N 6.201 125.320 119.070 0.082 0.000 2.490 99 H HA 0.353 4.962 4.556 0.088 0.000 0.285 99 H C -0.814 174.575 175.328 0.101 0.000 1.127 99 H CA -1.080 55.033 56.048 0.107 0.000 0.993 99 H CB -0.925 28.923 29.762 0.143 0.000 1.653 99 H HN 0.514 8.817 8.280 0.039 0.000 0.557 100 G N -2.961 105.861 108.800 0.036 0.000 2.320 100 G HA2 0.238 4.152 3.960 -0.056 0.000 0.296 100 G HA3 0.238 4.088 3.960 -0.309 -0.076 0.296 100 G C -3.030 171.770 174.900 -0.166 0.000 1.306 100 G CA 0.210 45.239 45.100 -0.118 0.000 0.836 100 G HN -0.501 7.708 8.290 -0.007 0.077 0.517 101 I N -0.525 119.920 120.570 -0.208 0.000 2.406 101 I HA 0.412 4.654 4.170 -0.178 -0.178 0.290 101 I C -0.573 175.395 176.117 -0.247 0.000 0.999 101 I CA -0.903 60.282 61.300 -0.190 0.000 1.124 101 I CB 2.910 40.830 38.000 -0.133 0.000 1.289 101 I HN 0.554 8.511 8.210 -0.238 0.111 0.441 102 V N 6.770 126.515 119.914 -0.282 0.000 2.539 102 V HA 0.468 4.517 4.120 -0.347 -0.138 0.292 102 V C -0.654 175.282 176.094 -0.263 0.000 1.045 102 V CA -0.834 61.257 62.300 -0.350 0.000 0.945 102 V CB 1.056 32.551 31.823 -0.546 0.000 0.993 102 V HN 0.632 8.662 8.190 -0.266 0.000 0.464 103 R N 4.127 124.493 120.500 -0.223 0.000 2.535 103 R HA 0.685 5.162 4.340 -0.132 -0.216 0.274 103 R C -0.418 175.831 176.300 -0.085 0.000 1.090 103 R CA -1.234 54.785 56.100 -0.135 0.000 0.930 103 R CB 4.907 35.150 30.300 -0.095 0.000 1.223 103 R HN 1.093 9.216 8.270 -0.244 0.000 0.441 104 T N 3.065 117.607 114.554 -0.020 0.000 2.855 104 T HA -0.085 4.414 4.350 0.098 -0.090 0.314 104 T C 0.495 175.225 174.700 0.051 0.000 1.077 104 T CA 0.787 62.930 62.100 0.072 0.000 1.095 104 T CB 0.776 69.740 68.868 0.161 0.000 0.987 104 T HN 0.392 8.618 8.240 -0.024 0.000 0.546 105 K N 0.986 121.432 120.400 0.076 0.000 2.335 105 K HA 0.158 4.503 4.320 0.041 0.000 0.195 105 K C 0.117 176.756 176.600 0.064 0.000 1.058 105 K CA -0.039 56.286 56.287 0.063 0.000 0.988 105 K CB 1.365 33.914 32.500 0.082 0.000 0.880 105 K HN 0.589 8.815 8.250 0.111 0.090 0.513 106 V N -4.564 115.395 119.914 0.076 0.000 3.158 106 V HA 0.469 4.617 4.120 0.047 0.000 0.311 106 V C -1.639 174.489 176.094 0.057 0.000 1.181 106 V CA -2.624 59.711 62.300 0.058 0.000 1.054 106 V CB 2.954 34.809 31.823 0.053 0.000 1.085 106 V HN -0.724 7.525 8.190 0.098 0.000 0.446 107 D N 0.380 120.803 120.400 0.038 0.000 2.451 107 D HA 0.025 4.692 4.640 0.046 0.000 0.259 107 D C -0.116 176.193 176.300 0.015 0.000 1.201 107 D CA 0.357 54.377 54.000 0.032 0.000 1.028 107 D CB 0.294 41.107 40.800 0.022 0.000 1.095 107 D HN 0.188 8.576 8.370 0.031 0.000 0.539 108 D N -4.045 116.359 120.400 0.007 0.000 2.708 108 D HA -0.465 4.218 4.640 -0.019 -0.055 0.236 108 D C -1.069 175.193 176.300 -0.063 0.000 1.146 108 D CA 1.671 55.658 54.000 -0.022 0.000 0.662 108 D CB -1.449 39.336 40.800 -0.026 0.000 1.059 108 D HN 0.073 8.454 8.370 0.018 0.000 0.428 109 C N -0.756 118.507 119.300 -0.061 0.000 2.394 109 C HA -0.066 4.369 4.460 -0.247 -0.123 0.362 109 C C -1.169 173.531 174.990 -0.484 0.000 1.268 109 C CA 0.855 59.734 59.018 -0.230 0.000 1.828 109 C CB 1.186 28.912 27.740 -0.023 0.000 2.442 109 C HN -0.060 8.170 8.230 0.008 0.006 0.549 110 Q N 3.548 122.948 119.800 -0.666 0.000 2.222 110 Q HA 0.164 4.318 4.340 -0.310 0.000 0.252 110 Q C -0.670 174.766 176.000 -0.940 0.000 0.926 110 Q CA -0.015 55.461 55.803 -0.544 0.000 0.899 110 Q CB 2.502 31.074 28.738 -0.278 0.000 1.250 110 Q HN -0.017 7.918 8.270 -0.559 0.000 0.441 111 F N -1.069 118.924 119.950 0.072 0.000 2.745 111 F HA 0.756 5.492 4.527 0.043 -0.183 0.316 111 F C -1.685 174.117 175.800 0.004 0.000 1.155 111 F CA -1.308 56.724 58.000 0.052 0.000 0.937 111 F CB 4.636 43.700 39.000 0.107 0.000 1.361 111 F HN 0.876 9.182 8.300 0.012 0.000 0.472 112 V N -1.359 118.623 119.914 0.113 0.000 2.851 112 V HA 0.487 4.710 4.120 -0.045 -0.130 0.307 112 V C -2.597 173.312 176.094 -0.308 0.000 1.129 112 V CA -1.825 60.426 62.300 -0.081 0.000 0.932 112 V CB 3.453 35.228 31.823 -0.079 0.000 1.024 112 V HN 0.171 8.427 8.190 0.110 0.000 0.426 113 C N 8.481 127.580 119.300 -0.335 0.000 2.322 113 C HA 0.613 4.822 4.460 -0.777 -0.216 0.324 113 C C -1.135 173.658 174.990 -0.328 0.000 1.284 113 C CA -1.348 57.370 59.018 -0.501 0.000 1.606 113 C CB 2.117 29.585 27.740 -0.453 0.000 2.251 113 C HN -0.115 7.967 8.230 -0.246 0.000 0.502 114 I N 5.434 125.829 120.570 -0.293 0.000 2.466 114 I HA 0.364 4.468 4.170 -0.110 0.000 0.289 114 I C -1.157 174.924 176.117 -0.059 0.000 1.026 114 I CA -1.467 59.760 61.300 -0.120 0.000 1.078 114 I CB 3.790 41.785 38.000 -0.009 0.000 1.249 114 I HN 0.221 8.195 8.210 -0.393 0.000 0.429 115 A N 7.438 130.254 122.820 -0.007 0.000 2.520 115 A HA -0.037 4.293 4.320 0.016 0.000 0.235 115 A C -0.081 177.580 177.584 0.128 0.000 1.065 115 A CA 0.458 52.520 52.037 0.041 0.000 0.764 115 A CB 0.520 19.546 19.000 0.043 0.000 1.002 115 A HN 0.834 8.974 8.150 -0.017 0.000 0.502 116 Q N 3.731 123.612 119.800 0.134 0.000 1.993 116 Q HA -0.467 4.053 4.340 0.301 0.000 0.202 116 Q C 2.156 178.300 176.000 0.241 0.000 0.984 116 Q CA 4.117 60.043 55.803 0.204 0.000 0.837 116 Q CB 0.155 28.964 28.738 0.119 0.000 0.902 116 Q HN 0.007 8.331 8.270 0.091 0.000 0.423 117 Q N -1.369 118.538 119.800 0.178 0.000 2.012 117 Q HA -0.356 4.155 4.340 0.284 0.000 0.211 117 Q C 2.849 179.004 176.000 0.259 0.000 1.009 117 Q CA 3.410 59.350 55.803 0.228 0.000 0.866 117 Q CB -1.210 27.620 28.738 0.155 0.000 0.945 117 Q HN 0.421 8.766 8.270 0.125 0.000 0.414 118 D N -3.269 117.241 120.400 0.183 0.000 2.218 118 D HA -0.261 4.443 4.640 0.108 0.000 0.204 118 D C 1.305 177.723 176.300 0.198 0.000 0.976 118 D CA 3.463 57.551 54.000 0.147 0.000 0.853 118 D CB -0.735 40.129 40.800 0.108 0.000 0.939 118 D HN 0.537 8.998 8.370 0.153 0.000 0.481 119 Y N -1.351 119.004 120.300 0.092 0.000 2.516 119 Y HA -0.212 4.366 4.550 0.046 0.000 0.291 119 Y C 0.226 176.166 175.900 0.066 0.000 1.131 119 Y CA 1.161 59.298 58.100 0.061 0.000 1.281 119 Y CB 0.451 38.941 38.460 0.050 0.000 1.013 119 Y HN -0.175 8.139 8.280 0.335 0.167 0.554 120 W N -1.801 119.438 121.300 -0.102 0.000 3.127 120 W HA 0.347 4.906 4.660 -0.326 -0.095 0.344 120 W C -0.546 175.897 176.519 -0.127 0.000 1.151 120 W CA 0.085 57.317 57.345 -0.188 0.000 1.765 120 W CB 1.482 30.867 29.460 -0.124 0.000 1.085 120 W HN -0.389 7.809 8.180 0.326 0.177 0.596 121 R N -2.949 117.423 120.500 -0.214 0.000 2.308 121 R HA 0.052 3.983 4.340 -0.682 0.000 0.202 121 R C 0.114 176.242 176.300 -0.287 0.000 0.898 121 R CA 1.425 57.316 56.100 -0.349 0.000 1.046 121 R CB 1.080 31.315 30.300 -0.109 0.000 1.026 121 R HN -0.524 7.556 8.270 -0.011 0.184 0.512 122 I N -2.843 117.596 120.570 -0.218 0.000 2.962 122 I HA -0.088 3.988 4.170 -0.155 0.000 0.246 122 I C 0.944 176.911 176.117 -0.249 0.000 1.091 122 I CA 0.982 62.181 61.300 -0.169 0.000 1.469 122 I CB 0.938 38.908 38.000 -0.050 0.000 1.324 122 I HN -0.867 7.189 8.210 -0.185 0.043 0.461 123 L N -2.542 118.516 121.223 -0.274 0.000 2.042 123 L HA -0.326 3.871 4.340 -0.239 0.000 0.210 123 L C 0.082 176.680 176.870 -0.453 0.000 1.076 123 L CA 2.299 56.947 54.840 -0.320 0.000 0.749 123 L CB -0.086 41.745 42.059 -0.380 0.000 0.893 123 L HN -0.185 7.896 8.230 -0.250 0.000 0.432 124 N N -3.186 115.193 118.700 -0.535 0.000 2.366 124 N HA 0.081 4.457 4.740 -0.607 0.000 0.277 124 N C -0.635 174.435 175.510 -0.733 0.000 1.275 124 N CA 0.111 52.776 53.050 -0.641 0.000 0.964 124 N CB 0.912 38.969 38.487 -0.716 0.000 1.167 124 N HN -0.308 7.757 8.380 -0.524 0.000 0.568 125 H N -0.976 117.905 119.070 -0.314 0.000 2.369 125 H HA 0.131 4.555 4.556 -0.220 0.000 0.228 125 H C -0.774 174.382 175.328 -0.287 0.000 1.548 125 H CA -0.594 55.309 56.048 -0.241 0.000 1.275 125 H CB -1.257 28.418 29.762 -0.144 0.000 1.549 125 H HN 0.336 8.430 8.280 -0.311 0.000 0.542 126 V N 1.999 121.691 119.914 -0.370 0.000 2.953 126 V HA -0.079 3.851 4.120 -0.318 0.000 0.304 126 V C 1.024 177.013 176.094 -0.174 0.000 1.073 126 V CA -0.961 61.109 62.300 -0.384 0.000 1.064 126 V CB 0.774 32.179 31.823 -0.696 0.000 1.047 126 V HN -0.401 7.510 8.190 -0.466 0.000 0.478 127 E N 2.183 122.325 120.200 -0.097 0.000 2.095 127 E HA -0.392 3.939 4.350 -0.032 0.000 0.212 127 E C 0.541 177.111 176.600 -0.050 0.000 1.044 127 E CA 2.695 59.069 56.400 -0.044 0.000 0.857 127 E CB 0.052 29.747 29.700 -0.008 0.000 0.764 127 E HN 0.231 8.543 8.360 -0.081 0.000 0.462 128 K N -0.419 119.945 120.400 -0.059 0.000 2.310 128 K HA 0.007 4.308 4.320 -0.033 0.000 0.290 128 K C 0.596 177.151 176.600 -0.076 0.000 1.077 128 K CA -0.358 55.899 56.287 -0.049 0.000 0.922 128 K CB -0.310 32.172 32.500 -0.030 0.000 1.057 128 K HN -0.116 8.097 8.250 -0.063 0.000 0.479 129 S N 3.011 118.677 115.700 -0.057 0.000 2.351 129 S HA -0.190 4.230 4.470 -0.083 0.000 0.220 129 S C 0.010 174.573 174.600 -0.062 0.000 1.035 129 S CA 2.984 61.147 58.200 -0.062 0.000 1.031 129 S CB 0.807 63.986 63.200 -0.036 0.000 0.928 129 S HN 0.075 8.360 8.310 -0.041 0.000 0.433 130 G N -3.320 105.457 108.800 -0.039 0.000 2.568 130 G HA2 0.566 4.713 3.960 -0.033 0.000 0.313 130 G HA3 0.566 4.514 3.960 -0.019 0.000 0.313 130 G C -2.913 171.977 174.900 -0.017 0.000 1.227 130 G CA -2.869 42.214 45.100 -0.027 0.000 0.979 130 G HN -0.473 7.798 8.290 -0.031 0.000 0.486 131 P HA 0.099 4.523 4.420 0.005 0.000 0.271 131 P C -0.731 176.572 177.300 0.004 0.000 1.216 131 P CA -0.453 62.649 63.100 0.003 0.000 0.776 131 P CB 0.965 32.670 31.700 0.009 0.000 0.881 132 S N 3.049 118.754 115.700 0.008 0.000 2.411 132 S HA 0.117 4.590 4.470 0.005 0.000 0.304 132 S C 0.162 174.767 174.600 0.009 0.000 1.098 132 S CA 0.435 58.639 58.200 0.008 0.000 1.068 132 S CB 0.026 63.232 63.200 0.010 0.000 1.032 132 S HN 0.054 8.371 8.310 0.011 0.000 0.511 133 S N 5.942 121.646 115.700 0.007 0.000 2.542 133 S HA 0.281 4.756 4.470 0.008 0.000 0.245 133 S C -0.792 173.812 174.600 0.008 0.000 1.325 133 S CA -0.106 58.098 58.200 0.008 0.000 1.176 133 S CB 0.218 63.423 63.200 0.008 0.000 1.045 133 S HN 0.391 8.705 8.310 0.006 0.000 0.481 134 G N 0.000 108.805 108.800 0.008 0.000 5.446 134 G HA2 0.000 nan 3.960 nan 0.000 0.244 134 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 134 G CA 0.000 45.104 45.100 0.007 0.000 0.502 134 G HN 0.000 8.295 8.290 0.008 0.000 0.925