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 2h5j_1_C DATA FIRST_RESID 35 DATA SEQUENCE NSYKMDYPEM GLCIIINNKN FHKSTGMTSR SGTDVDAANL RETFRNLKYE DATA SEQUENCE VRNKNDLTRE EIVELMRDVS KEDHSKRSSF VCVLLSHGEE GIIFGTNGPV DATA SEQUENCE DLKKITNFFR GDRCRSLTGK PKLFIIQACR GTELDCGIET 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 35 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 35 N C 0.000 175.446 175.510 -0.106 0.000 1.280 35 N CA 0.000 53.010 53.050 -0.066 0.000 0.885 35 N CB 0.000 38.442 38.487 -0.076 0.000 1.341 36 S N 0.715 116.354 115.700 -0.101 0.000 2.588 36 S HA 0.537 5.005 4.470 -0.003 0.000 0.275 36 S C -1.209 173.336 174.600 -0.090 0.000 1.130 36 S CA -0.748 57.386 58.200 -0.110 0.000 0.855 36 S CB 0.733 63.932 63.200 -0.002 0.000 1.116 36 S HN 0.402 8.712 8.310 -0.000 0.000 0.472 37 Y N 2.068 122.406 120.300 0.064 0.000 2.610 37 Y HA 0.156 4.704 4.550 -0.003 0.000 0.332 37 Y C 1.209 177.168 175.900 0.097 0.000 1.201 37 Y CA 0.139 58.290 58.100 0.085 0.000 1.465 37 Y CB 0.507 39.021 38.460 0.090 0.000 1.283 37 Y HN 0.710 8.990 8.280 -0.000 0.000 0.563 38 K N 4.234 124.805 120.400 0.284 0.000 2.419 38 K HA 0.022 4.340 4.320 -0.003 0.000 0.282 38 K C -0.144 176.628 176.600 0.286 0.000 1.056 38 K CA 0.106 56.526 56.287 0.221 0.000 1.035 38 K CB 0.125 32.733 32.500 0.179 0.000 0.921 38 K HN 0.698 8.948 8.250 -0.000 0.000 0.472 39 M N 4.000 123.717 119.600 0.195 0.000 2.589 39 M HA 0.035 4.514 4.480 -0.003 0.000 0.344 39 M C -0.400 175.982 176.300 0.137 0.000 1.168 39 M CA -0.051 55.359 55.300 0.184 0.000 0.956 39 M CB 0.372 33.054 32.600 0.135 0.000 1.370 39 M HN 0.622 8.912 8.290 -0.000 0.000 0.518 40 D N -0.816 119.654 120.400 0.116 0.000 2.525 40 D HA 0.070 4.708 4.640 -0.003 0.000 0.229 40 D C -0.082 176.235 176.300 0.029 0.000 1.202 40 D CA -0.313 53.715 54.000 0.046 0.000 0.828 40 D CB -0.428 40.369 40.800 -0.006 0.000 1.008 40 D HN 0.060 8.430 8.370 -0.000 0.000 0.493 41 Y N 0.869 121.175 120.300 0.011 0.000 2.385 41 Y HA 0.185 4.733 4.550 -0.003 0.000 0.346 41 Y C -0.795 175.101 175.900 -0.006 0.000 1.270 41 Y CA -1.573 56.532 58.100 0.009 0.000 1.472 41 Y CB -0.037 38.434 38.460 0.019 0.000 1.354 41 Y HN -0.125 8.155 8.280 -0.000 0.000 0.611 42 P HA -0.148 4.272 4.420 -0.000 0.000 0.216 42 P C -0.786 176.544 177.300 0.051 0.000 1.150 42 P CA 1.627 64.773 63.100 0.076 0.000 0.843 42 P CB 0.291 32.032 31.700 0.068 0.000 0.787 43 E N -1.719 118.515 120.200 0.057 0.000 2.210 43 E HA 0.235 4.584 4.350 -0.003 0.000 0.266 43 E C 0.808 177.372 176.600 -0.060 0.000 0.883 43 E CA -0.670 55.725 56.400 -0.008 0.000 0.761 43 E CB 1.163 30.859 29.700 -0.006 0.000 1.156 43 E HN -0.162 8.198 8.360 -0.000 0.000 0.412 44 M N 1.170 120.659 119.600 -0.186 0.000 2.149 44 M HA -0.019 4.459 4.480 -0.003 0.000 0.261 44 M C 0.944 177.035 176.300 -0.350 0.000 1.064 44 M CA 1.584 56.651 55.300 -0.389 0.000 1.102 44 M CB -1.026 31.075 32.600 -0.832 0.000 1.369 44 M HN 0.848 9.138 8.290 -0.000 0.000 0.408 45 G N -0.516 108.163 108.800 -0.203 0.000 2.343 45 G HA2 0.019 3.977 3.960 -0.003 0.000 0.465 45 G HA3 0.019 3.977 3.960 -0.003 0.000 0.465 45 G C -1.165 173.862 174.900 0.212 0.000 1.282 45 G CA -1.025 44.112 45.100 0.061 0.000 0.996 45 G HN 0.238 8.528 8.290 -0.000 0.000 0.521 46 L N -0.594 120.815 121.223 0.310 0.000 2.395 46 L HA 0.573 4.912 4.340 -0.003 0.000 0.269 46 L C 0.647 177.565 176.870 0.080 0.000 1.133 46 L CA -0.612 54.379 54.840 0.252 0.000 0.812 46 L CB 1.522 43.786 42.059 0.342 0.000 1.125 46 L HN 0.747 8.977 8.230 -0.000 0.000 0.452 47 C N 5.094 124.357 119.300 -0.062 0.000 2.386 47 C HA 0.500 4.958 4.460 -0.003 0.000 0.318 47 C C -0.227 174.568 174.990 -0.325 0.000 1.128 47 C CA -0.709 58.054 59.018 -0.424 0.000 1.438 47 C CB -0.507 26.885 27.740 -0.580 0.000 1.987 47 C HN 0.523 8.753 8.230 -0.000 0.000 0.426 48 I N 7.245 127.582 120.570 -0.388 0.000 2.312 48 I HA 0.376 4.544 4.170 -0.003 0.000 0.291 48 I C 0.231 176.203 176.117 -0.242 0.000 1.031 48 I CA -0.651 60.525 61.300 -0.208 0.000 1.293 48 I CB 0.894 38.854 38.000 -0.066 0.000 1.403 48 I HN 0.552 8.762 8.210 -0.000 0.000 0.484 49 I N 7.531 128.005 120.570 -0.160 0.000 2.330 49 I HA 0.378 4.546 4.170 -0.003 0.000 0.289 49 I C 0.003 176.080 176.117 -0.067 0.000 1.001 49 I CA -0.340 60.880 61.300 -0.134 0.000 1.193 49 I CB 1.258 39.188 38.000 -0.117 0.000 1.345 49 I HN 0.314 8.524 8.210 -0.000 0.000 0.461 50 I N 6.003 126.544 120.570 -0.048 0.000 2.321 50 I HA 0.224 4.392 4.170 -0.003 0.000 0.291 50 I C -0.076 176.036 176.117 -0.009 0.000 0.998 50 I CA -0.203 61.088 61.300 -0.014 0.000 1.227 50 I CB 1.009 39.017 38.000 0.014 0.000 1.368 50 I HN 0.513 8.723 8.210 -0.000 0.000 0.466 51 N N 5.739 124.431 118.700 -0.014 0.000 2.626 51 N HA 0.260 4.998 4.740 -0.003 0.000 0.242 51 N C -1.176 174.320 175.510 -0.023 0.000 1.005 51 N CA -0.505 52.539 53.050 -0.010 0.000 0.905 51 N CB 0.437 38.915 38.487 -0.015 0.000 1.128 51 N HN 0.352 8.732 8.380 -0.000 0.000 0.512 52 N N 2.081 120.778 118.700 -0.004 0.000 2.439 52 N HA 0.189 4.928 4.740 -0.003 0.000 0.249 52 N C 0.490 175.984 175.510 -0.027 0.000 1.003 52 N CA -0.150 52.845 53.050 -0.091 0.000 0.942 52 N CB 1.760 40.202 38.487 -0.074 0.000 1.115 52 N HN 0.586 8.966 8.380 -0.000 0.000 0.505 53 K N 1.668 122.005 120.400 -0.105 0.000 2.367 53 K HA 0.238 4.556 4.320 -0.003 0.000 0.198 53 K C -0.513 176.141 176.600 0.090 0.000 1.132 53 K CA 0.266 56.582 56.287 0.049 0.000 0.941 53 K CB 0.472 32.986 32.500 0.024 0.000 1.052 53 K HN 0.369 8.619 8.250 -0.000 0.000 0.507 54 N N 0.837 119.457 118.700 -0.134 0.000 2.407 54 N HA 0.227 4.965 4.740 -0.003 0.000 0.277 54 N C -1.503 173.861 175.510 -0.244 0.000 0.995 54 N CA -0.280 52.752 53.050 -0.030 0.000 0.903 54 N CB 1.270 39.758 38.487 0.002 0.000 1.218 54 N HN -0.065 8.315 8.380 -0.000 0.000 0.487 55 F N 0.558 120.577 119.950 0.115 0.000 2.482 55 F HA 0.299 4.822 4.527 -0.006 0.000 0.331 55 F C 1.232 177.144 175.800 0.186 0.000 1.115 55 F CA -0.747 57.322 58.000 0.115 0.000 0.955 55 F CB 0.885 39.928 39.000 0.071 0.000 1.136 55 F HN 0.272 8.572 8.300 -0.000 0.000 0.452 56 H N 2.821 121.995 119.070 0.173 0.000 3.092 56 H HA -0.051 4.503 4.556 -0.003 0.000 0.332 56 H C 1.078 176.473 175.328 0.112 0.000 1.029 56 H CA -0.318 55.797 56.048 0.113 0.000 1.376 56 H CB 0.974 30.791 29.762 0.093 0.000 1.329 56 H HN 0.490 8.770 8.280 -0.000 0.000 0.598 57 K N 2.053 122.558 120.400 0.175 0.000 2.113 57 K HA -0.183 4.135 4.320 -0.003 0.000 0.208 57 K C 2.349 179.008 176.600 0.098 0.000 1.047 57 K CA 1.619 57.969 56.287 0.105 0.000 0.928 57 K CB -0.514 32.021 32.500 0.057 0.000 0.716 57 K HN 0.727 8.977 8.250 -0.000 0.000 0.446 58 S N 0.042 115.812 115.700 0.117 0.000 2.380 58 S HA -0.232 4.237 4.470 -0.003 0.000 0.229 58 S C 2.127 176.783 174.600 0.093 0.000 1.043 58 S CA 2.631 60.890 58.200 0.099 0.000 1.038 58 S CB -1.124 62.146 63.200 0.117 0.000 0.872 58 S HN 0.538 8.848 8.310 -0.000 0.000 0.456 59 T N -1.207 113.423 114.554 0.125 0.000 2.867 59 T HA 0.205 4.553 4.350 -0.003 0.000 0.268 59 T C 1.739 176.438 174.700 -0.002 0.000 1.057 59 T CA 1.461 63.620 62.100 0.098 0.000 1.136 59 T CB -1.495 67.469 68.868 0.160 0.000 0.874 59 T HN 1.671 9.911 8.240 -0.000 0.000 0.466 60 G N 2.638 111.442 108.800 0.008 0.000 2.273 60 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.280 60 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.280 60 G C 0.026 174.845 174.900 -0.136 0.000 1.047 60 G CA 0.577 45.654 45.100 -0.038 0.000 0.869 60 G HN 0.894 9.184 8.290 -0.000 0.000 0.502 61 M N -0.060 119.424 119.600 -0.194 0.000 2.598 61 M HA 0.653 5.131 4.480 -0.003 0.000 0.317 61 M C 0.822 177.006 176.300 -0.194 0.000 1.201 61 M CA -0.401 54.639 55.300 -0.433 0.000 0.971 61 M CB 1.057 33.030 32.600 -1.045 0.000 1.657 61 M HN 0.425 8.715 8.290 -0.000 0.000 0.470 62 T N -0.665 113.786 114.554 -0.172 0.000 2.898 62 T HA 0.165 4.513 4.350 -0.003 0.000 0.301 62 T C 0.383 175.210 174.700 0.212 0.000 1.049 62 T CA -0.659 61.467 62.100 0.043 0.000 1.095 62 T CB 0.873 69.770 68.868 0.048 0.000 0.976 62 T HN 0.739 8.979 8.240 -0.000 0.000 0.539 63 S N 1.601 117.410 115.700 0.182 0.000 2.533 63 S HA 0.116 4.584 4.470 -0.003 0.000 0.282 63 S C 0.595 175.295 174.600 0.166 0.000 1.304 63 S CA -0.750 57.579 58.200 0.215 0.000 1.063 63 S CB -0.146 63.135 63.200 0.135 0.000 0.881 63 S HN 0.668 8.978 8.310 -0.000 0.000 0.493 64 R N 3.979 124.585 120.500 0.177 0.000 4.556 64 R HA 0.119 4.457 4.340 -0.003 0.000 0.197 64 R C 0.086 176.407 176.300 0.035 0.000 1.791 64 R CA -0.135 55.995 56.100 0.051 0.000 1.526 64 R CB -0.358 29.950 30.300 0.012 0.000 1.410 64 R HN 0.520 8.790 8.270 -0.000 0.000 0.826 65 S N 0.427 116.149 115.700 0.037 0.000 2.575 65 S HA 0.120 4.588 4.470 -0.003 0.000 0.295 65 S C 1.433 176.039 174.600 0.009 0.000 1.267 65 S CA 0.984 59.198 58.200 0.024 0.000 1.074 65 S CB 0.937 64.151 63.200 0.023 0.000 0.829 65 S HN 0.874 9.184 8.310 -0.000 0.000 0.497 66 G N 2.463 111.269 108.800 0.009 0.000 2.218 66 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.216 66 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.216 66 G C 0.925 175.825 174.900 0.001 0.000 0.994 66 G CA 0.435 45.537 45.100 0.003 0.000 0.637 66 G HN 0.700 8.990 8.290 -0.000 0.000 0.505 67 T N 0.160 114.715 114.554 0.003 0.000 2.951 67 T HA 0.035 4.383 4.350 -0.003 0.000 0.268 67 T C 1.934 176.636 174.700 0.003 0.000 1.073 67 T CA 2.089 64.190 62.100 0.002 0.000 1.134 67 T CB -0.287 68.586 68.868 0.007 0.000 0.884 67 T HN 0.272 8.512 8.240 -0.000 0.000 0.479 68 D N 0.717 121.120 120.400 0.005 0.000 2.144 68 D HA -0.051 4.587 4.640 -0.003 0.000 0.199 68 D C 2.188 178.491 176.300 0.003 0.000 0.984 68 D CA 0.827 54.829 54.000 0.004 0.000 0.834 68 D CB -0.363 40.440 40.800 0.005 0.000 0.955 68 D HN 0.342 8.712 8.370 -0.000 0.000 0.465 69 V N 1.120 121.036 119.914 0.003 0.000 2.407 69 V HA -0.215 3.903 4.120 -0.003 0.000 0.248 69 V C 1.846 177.942 176.094 0.004 0.000 1.055 69 V CA 1.597 63.899 62.300 0.003 0.000 1.049 69 V CB -0.473 31.352 31.823 0.002 0.000 0.662 69 V HN 0.035 8.225 8.190 -0.000 0.000 0.455 70 D N 0.760 121.162 120.400 0.003 0.000 2.084 70 D HA -0.122 4.516 4.640 -0.003 0.000 0.194 70 D C 2.276 178.580 176.300 0.008 0.000 0.990 70 D CA 1.833 55.836 54.000 0.004 0.000 0.826 70 D CB -0.469 40.331 40.800 0.000 0.000 0.971 70 D HN 0.412 8.782 8.370 -0.000 0.000 0.453 71 A N 0.714 123.536 122.820 0.003 0.000 1.908 71 A HA -0.073 4.245 4.320 -0.003 0.000 0.218 71 A C 2.260 179.849 177.584 0.009 0.000 1.181 71 A CA 2.408 54.446 52.037 0.000 0.000 0.627 71 A CB -0.771 18.226 19.000 -0.005 0.000 0.818 71 A HN 0.248 8.398 8.150 -0.000 0.000 0.445 72 A N -0.197 122.628 122.820 0.009 0.000 1.929 72 A HA -0.145 4.173 4.320 -0.003 0.000 0.216 72 A C 2.008 179.604 177.584 0.020 0.000 1.176 72 A CA 1.777 53.822 52.037 0.013 0.000 0.628 72 A CB -0.593 18.412 19.000 0.009 0.000 0.816 72 A HN 0.545 8.695 8.150 -0.000 0.000 0.444 73 N N 0.419 119.129 118.700 0.018 0.000 2.084 73 N HA -0.098 4.640 4.740 -0.003 0.000 0.190 73 N C 1.594 177.127 175.510 0.038 0.000 1.030 73 N CA 1.610 54.670 53.050 0.018 0.000 0.849 73 N CB -0.456 38.037 38.487 0.010 0.000 1.012 73 N HN 0.471 8.851 8.380 -0.000 0.000 0.423 74 L N 0.537 121.798 121.223 0.063 0.000 2.017 74 L HA -0.114 4.224 4.340 -0.003 0.000 0.208 74 L C 2.716 179.694 176.870 0.181 0.000 1.073 74 L CA 1.205 56.134 54.840 0.148 0.000 0.745 74 L CB -0.446 41.674 42.059 0.102 0.000 0.894 74 L HN 0.220 8.450 8.230 -0.000 0.000 0.432 75 R N 0.341 120.894 120.500 0.088 0.000 2.083 75 R HA -0.263 4.075 4.340 -0.003 0.000 0.237 75 R C 2.245 178.599 176.300 0.090 0.000 1.137 75 R CA 2.112 58.259 56.100 0.079 0.000 0.951 75 R CB -0.140 30.182 30.300 0.038 0.000 0.851 75 R HN 0.249 8.519 8.270 -0.000 0.000 0.434 76 E N -0.251 119.983 120.200 0.058 0.000 2.106 76 E HA -0.103 4.246 4.350 -0.003 0.000 0.192 76 E C 1.644 178.257 176.600 0.022 0.000 0.984 76 E CA 2.105 58.528 56.400 0.037 0.000 0.806 76 E CB -0.194 29.516 29.700 0.016 0.000 0.750 76 E HN 0.331 8.691 8.360 -0.000 0.000 0.458 77 T N -0.225 114.330 114.554 0.002 0.000 2.708 77 T HA -0.098 4.250 4.350 -0.003 0.000 0.266 77 T C 1.400 175.995 174.700 -0.176 0.000 1.037 77 T CA 1.475 63.505 62.100 -0.116 0.000 1.146 77 T CB -0.454 68.304 68.868 -0.184 0.000 0.865 77 T HN 0.156 8.396 8.240 -0.000 0.000 0.435 78 F N 1.083 121.016 119.950 -0.029 0.000 2.259 78 F HA 0.147 4.670 4.527 -0.007 0.000 0.298 78 F C 2.556 178.411 175.800 0.092 0.000 1.088 78 F CA 0.523 58.519 58.000 -0.006 0.000 1.358 78 F CB -0.222 38.699 39.000 -0.131 0.000 1.040 78 F HN -0.041 8.259 8.300 -0.000 0.000 0.505 79 R N 0.712 121.327 120.500 0.192 0.000 2.105 79 R HA -0.178 4.160 4.340 -0.003 0.000 0.239 79 R C 1.814 178.169 176.300 0.092 0.000 1.135 79 R CA 1.696 57.877 56.100 0.134 0.000 0.967 79 R CB -0.365 29.986 30.300 0.085 0.000 0.861 79 R HN 0.211 8.481 8.270 -0.000 0.000 0.442 80 N N 0.749 119.478 118.700 0.049 0.000 2.309 80 N HA -0.120 4.618 4.740 -0.003 0.000 0.182 80 N C 1.468 176.994 175.510 0.027 0.000 1.018 80 N CA 0.950 54.011 53.050 0.017 0.000 0.876 80 N CB -0.001 38.475 38.487 -0.018 0.000 0.972 80 N HN 0.320 8.700 8.380 -0.000 0.000 0.434 81 L N 0.669 121.931 121.223 0.065 0.000 2.591 81 L HA 0.134 4.472 4.340 -0.003 0.000 0.228 81 L C 0.139 177.082 176.870 0.122 0.000 1.133 81 L CA 0.093 54.997 54.840 0.108 0.000 0.880 81 L CB 0.034 42.185 42.059 0.153 0.000 1.033 81 L HN -0.079 8.151 8.230 -0.000 0.000 0.450 82 K N -1.705 118.759 120.400 0.107 0.000 3.299 82 K HA -0.183 4.135 4.320 -0.003 0.000 0.284 82 K C -0.815 175.768 176.600 -0.028 0.000 1.235 82 K CA 0.644 56.946 56.287 0.026 0.000 0.833 82 K CB -2.519 29.956 32.500 -0.041 0.000 1.330 82 K HN 0.199 8.449 8.250 -0.000 0.000 0.510 83 Y N 1.373 121.726 120.300 0.087 0.000 2.301 83 Y HA 0.185 4.735 4.550 -0.000 0.000 0.325 83 Y C 1.322 177.254 175.900 0.053 0.000 1.203 83 Y CA -0.418 57.733 58.100 0.085 0.000 1.255 83 Y CB 0.785 39.327 38.460 0.137 0.000 1.232 83 Y HN 0.075 8.355 8.280 -0.000 0.000 0.501 84 E N 2.665 122.969 120.200 0.173 0.000 1.932 84 E HA 0.271 4.619 4.350 -0.003 0.000 0.275 84 E C -1.376 175.283 176.600 0.098 0.000 1.159 84 E CA -0.315 56.149 56.400 0.107 0.000 0.905 84 E CB 0.149 29.891 29.700 0.071 0.000 1.059 84 E HN 0.401 8.761 8.360 -0.000 0.000 0.400 85 V N 5.764 125.726 119.914 0.080 0.000 2.530 85 V HA 0.265 4.384 4.120 -0.003 0.000 0.282 85 V C 0.348 176.449 176.094 0.012 0.000 1.048 85 V CA -0.228 62.090 62.300 0.030 0.000 0.997 85 V CB 1.026 32.873 31.823 0.040 0.000 0.987 85 V HN 0.634 8.824 8.190 -0.000 0.000 0.477 86 R N 3.707 124.199 120.500 -0.013 0.000 2.388 86 R HA 0.425 4.763 4.340 -0.003 0.000 0.314 86 R C -1.015 175.271 176.300 -0.024 0.000 0.959 86 R CA -0.645 55.452 56.100 -0.005 0.000 0.851 86 R CB 1.189 31.496 30.300 0.011 0.000 1.168 86 R HN 0.635 8.905 8.270 -0.000 0.000 0.472 87 N N 2.326 121.017 118.700 -0.016 0.000 2.455 87 N HA 0.207 4.945 4.740 -0.003 0.000 0.280 87 N C -0.822 174.679 175.510 -0.015 0.000 1.055 87 N CA -0.227 52.809 53.050 -0.022 0.000 0.961 87 N CB 0.977 39.455 38.487 -0.015 0.000 1.121 87 N HN 0.166 8.546 8.380 -0.000 0.000 0.476 88 K N 1.756 122.145 120.400 -0.018 0.000 2.318 88 K HA 0.475 4.793 4.320 -0.003 0.000 0.249 88 K C -0.991 175.598 176.600 -0.019 0.000 0.942 88 K CA -0.746 55.533 56.287 -0.014 0.000 0.808 88 K CB 1.953 34.449 32.500 -0.007 0.000 1.189 88 K HN 0.558 8.808 8.250 -0.000 0.000 0.428 89 N N 0.794 119.481 118.700 -0.022 0.000 2.229 89 N HA 0.191 4.929 4.740 -0.003 0.000 0.298 89 N C -1.564 173.918 175.510 -0.048 0.000 1.114 89 N CA -0.664 52.367 53.050 -0.033 0.000 0.776 89 N CB 1.192 39.664 38.487 -0.026 0.000 1.501 89 N HN 0.436 8.816 8.380 -0.000 0.000 0.474 90 D N 0.913 121.263 120.400 -0.083 0.000 2.802 90 D HA -0.180 4.458 4.640 -0.003 0.000 0.229 90 D C -0.881 175.358 176.300 -0.102 0.000 1.203 90 D CA 0.896 54.817 54.000 -0.131 0.000 0.712 90 D CB -0.568 40.171 40.800 -0.101 0.000 0.973 90 D HN 0.386 8.756 8.370 -0.000 0.000 0.407 91 L N 0.856 122.025 121.223 -0.090 0.000 2.292 91 L HA 0.229 4.567 4.340 -0.003 0.000 0.284 91 L C 1.672 178.501 176.870 -0.068 0.000 1.065 91 L CA -0.567 54.241 54.840 -0.054 0.000 0.806 91 L CB 1.258 43.304 42.059 -0.021 0.000 1.175 91 L HN 0.133 8.363 8.230 -0.000 0.000 0.431 92 T N -0.398 114.122 114.554 -0.056 0.000 2.748 92 T HA 0.078 4.426 4.350 -0.003 0.000 0.304 92 T C 1.313 176.002 174.700 -0.019 0.000 1.041 92 T CA -0.474 61.588 62.100 -0.063 0.000 1.033 92 T CB 0.617 69.464 68.868 -0.036 0.000 0.995 92 T HN 0.763 9.003 8.240 -0.000 0.000 0.536 93 R N 0.648 121.141 120.500 -0.011 0.000 2.120 93 R HA -0.111 4.227 4.340 -0.003 0.000 0.234 93 R C 1.767 178.078 176.300 0.018 0.000 1.123 93 R CA 1.551 57.655 56.100 0.007 0.000 0.975 93 R CB -0.589 29.705 30.300 -0.010 0.000 0.866 93 R HN 0.679 8.949 8.270 -0.000 0.000 0.446 94 E N 1.508 121.716 120.200 0.013 0.000 2.047 94 E HA -0.157 4.191 4.350 -0.003 0.000 0.191 94 E C 1.852 178.461 176.600 0.016 0.000 0.987 94 E CA 1.822 58.234 56.400 0.020 0.000 0.799 94 E CB -0.068 29.642 29.700 0.018 0.000 0.752 94 E HN 0.571 8.931 8.360 -0.000 0.000 0.449 95 E N 0.232 120.437 120.200 0.009 0.000 2.150 95 E HA -0.122 4.226 4.350 -0.003 0.000 0.193 95 E C 2.007 178.612 176.600 0.008 0.000 0.985 95 E CA 0.723 57.125 56.400 0.003 0.000 0.814 95 E CB -0.136 29.564 29.700 -0.001 0.000 0.752 95 E HN 0.271 8.631 8.360 -0.000 0.000 0.466 96 I N 0.604 121.188 120.570 0.023 0.000 2.252 96 I HA -0.236 3.933 4.170 -0.003 0.000 0.245 96 I C 2.236 178.384 176.117 0.051 0.000 1.102 96 I CA 0.761 62.088 61.300 0.045 0.000 1.385 96 I CB -0.111 37.928 38.000 0.065 0.000 1.064 96 I HN -0.010 8.200 8.210 -0.000 0.000 0.414 97 V N 0.328 120.280 119.914 0.062 0.000 2.358 97 V HA -0.214 3.904 4.120 -0.003 0.000 0.246 97 V C 2.477 178.527 176.094 -0.073 0.000 1.047 97 V CA 1.605 63.958 62.300 0.088 0.000 1.035 97 V CB -0.578 31.341 31.823 0.161 0.000 0.658 97 V HN 0.367 8.557 8.190 -0.000 0.000 0.452 98 E N -0.055 120.114 120.200 -0.051 0.000 2.106 98 E HA -0.163 4.185 4.350 -0.003 0.000 0.192 98 E C 2.057 178.569 176.600 -0.146 0.000 0.984 98 E CA 0.957 57.295 56.400 -0.103 0.000 0.806 98 E CB -0.457 29.215 29.700 -0.047 0.000 0.750 98 E HN 0.507 8.867 8.360 -0.000 0.000 0.458 99 L N 0.289 121.463 121.223 -0.082 0.000 2.046 99 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 99 L C 2.079 178.900 176.870 -0.081 0.000 1.077 99 L CA 1.578 56.386 54.840 -0.053 0.000 0.747 99 L CB -0.340 41.721 42.059 0.003 0.000 0.896 99 L HN 0.040 8.270 8.230 -0.000 0.000 0.432 100 M N -0.581 118.946 119.600 -0.121 0.000 2.175 100 M HA -0.146 4.332 4.480 -0.003 0.000 0.264 100 M C 2.421 178.370 176.300 -0.585 0.000 1.063 100 M CA 1.563 56.803 55.300 -0.100 0.000 1.119 100 M CB -1.295 31.365 32.600 0.100 0.000 1.377 100 M HN 0.406 8.696 8.290 -0.000 0.000 0.415 101 R N 0.776 120.631 120.500 -1.074 0.000 2.070 101 R HA -0.187 4.151 4.340 -0.003 0.000 0.233 101 R C 1.442 177.473 176.300 -0.448 0.000 1.137 101 R CA 2.146 57.612 56.100 -1.057 0.000 0.945 101 R CB -0.260 29.591 30.300 -0.748 0.000 0.845 101 R HN 0.227 8.497 8.270 -0.000 0.000 0.430 102 D N 0.198 120.428 120.400 -0.284 0.000 2.123 102 D HA -0.131 4.507 4.640 -0.003 0.000 0.196 102 D C 1.984 178.213 176.300 -0.118 0.000 0.992 102 D CA 1.262 55.170 54.000 -0.153 0.000 0.833 102 D CB -0.166 40.576 40.800 -0.097 0.000 0.954 102 D HN 0.119 8.489 8.370 -0.000 0.000 0.455 103 V N 1.145 121.006 119.914 -0.089 0.000 2.358 103 V HA -0.221 3.897 4.120 -0.003 0.000 0.246 103 V C 2.511 178.596 176.094 -0.016 0.000 1.047 103 V CA 1.908 64.220 62.300 0.020 0.000 1.035 103 V CB -0.779 31.154 31.823 0.184 0.000 0.658 103 V HN 0.287 8.477 8.190 -0.000 0.000 0.452 104 S N 0.048 115.553 115.700 -0.324 0.000 2.442 104 S HA -0.155 4.314 4.470 -0.003 0.000 0.236 104 S C 1.702 176.180 174.600 -0.203 0.000 1.007 104 S CA 0.931 58.800 58.200 -0.551 0.000 0.965 104 S CB -0.371 62.251 63.200 -0.963 0.000 0.773 104 S HN 0.625 8.935 8.310 -0.000 0.000 0.504 105 K N 1.081 121.394 120.400 -0.145 0.000 2.459 105 K HA 0.221 4.539 4.320 -0.003 0.000 0.193 105 K C 0.572 177.143 176.600 -0.048 0.000 1.030 105 K CA 0.150 56.388 56.287 -0.082 0.000 1.026 105 K CB 0.106 32.555 32.500 -0.085 0.000 0.809 105 K HN 0.608 8.858 8.250 -0.000 0.000 0.504 106 E N 1.349 121.522 120.200 -0.045 0.000 2.585 106 E HA -0.042 4.306 4.350 -0.003 0.000 0.256 106 E C -0.379 176.145 176.600 -0.127 0.000 1.383 106 E CA -0.039 56.276 56.400 -0.141 0.000 1.029 106 E CB 0.384 29.901 29.700 -0.307 0.000 1.044 106 E HN -0.083 8.277 8.360 -0.000 0.000 0.595 107 D N -0.016 120.261 120.400 -0.204 0.000 2.473 107 D HA 0.072 4.710 4.640 -0.003 0.000 0.226 107 D C -0.319 175.877 176.300 -0.172 0.000 1.089 107 D CA -0.146 53.787 54.000 -0.111 0.000 0.883 107 D CB 0.118 40.878 40.800 -0.066 0.000 1.029 107 D HN 0.403 8.773 8.370 -0.000 0.000 0.517 108 H N 1.997 121.045 119.070 -0.036 0.000 2.524 108 H HA 0.089 4.643 4.556 -0.003 0.000 0.280 108 H C 1.366 176.653 175.328 -0.068 0.000 1.018 108 H CA -0.060 55.961 56.048 -0.044 0.000 1.165 108 H CB 0.537 30.268 29.762 -0.050 0.000 1.411 108 H HN 0.305 8.585 8.280 -0.000 0.000 0.569 109 S N 1.253 116.982 115.700 0.048 0.000 2.380 109 S HA -0.162 4.306 4.470 -0.003 0.000 0.229 109 S C 1.840 176.476 174.600 0.059 0.000 1.043 109 S CA 1.306 59.534 58.200 0.048 0.000 1.038 109 S CB -0.004 63.235 63.200 0.066 0.000 0.872 109 S HN 0.592 8.902 8.310 -0.000 0.000 0.456 110 K N 1.062 121.501 120.400 0.064 0.000 2.446 110 K HA 0.218 4.536 4.320 -0.003 0.000 0.203 110 K C -0.049 176.591 176.600 0.067 0.000 1.027 110 K CA -0.014 56.361 56.287 0.146 0.000 1.166 110 K CB 0.256 32.821 32.500 0.109 0.000 0.869 110 K HN 0.223 8.473 8.250 -0.000 0.000 0.504 111 R N 0.570 121.026 120.500 -0.073 0.000 2.407 111 R HA 0.226 4.564 4.340 -0.003 0.000 0.303 111 R C 0.522 176.637 176.300 -0.308 0.000 0.981 111 R CA -0.301 55.748 56.100 -0.085 0.000 0.905 111 R CB 1.543 31.872 30.300 0.048 0.000 1.099 111 R HN -0.060 8.210 8.270 -0.000 0.000 0.459 112 S N 0.461 116.049 115.700 -0.187 0.000 2.428 112 S HA -0.054 4.414 4.470 -0.003 0.000 0.230 112 S C 0.612 175.138 174.600 -0.123 0.000 1.014 112 S CA 1.052 59.148 58.200 -0.174 0.000 0.957 112 S CB 0.119 63.346 63.200 0.045 0.000 0.784 112 S HN 0.806 9.116 8.310 -0.000 0.000 0.499 113 S N -0.660 115.022 115.700 -0.031 0.000 2.703 113 S HA 0.707 5.175 4.470 -0.003 0.000 0.273 113 S C -1.703 173.006 174.600 0.183 0.000 1.178 113 S CA -0.909 57.316 58.200 0.042 0.000 0.838 113 S CB 1.331 64.584 63.200 0.088 0.000 1.178 113 S HN 0.118 8.428 8.310 -0.000 0.000 0.494 114 F N 0.603 120.512 119.950 -0.069 0.000 2.588 114 F HA 0.740 5.267 4.527 0.000 0.000 0.314 114 F C -1.812 173.791 175.800 -0.328 0.000 1.134 114 F CA -0.617 57.287 58.000 -0.161 0.000 0.961 114 F CB 1.871 40.706 39.000 -0.274 0.000 1.239 114 F HN 0.613 8.913 8.300 -0.000 0.000 0.448 115 V N 5.119 124.266 119.914 -1.279 0.000 2.588 115 V HA 0.482 4.601 4.120 -0.003 0.000 0.304 115 V C -0.999 174.122 176.094 -1.622 0.000 1.042 115 V CA -0.889 60.631 62.300 -1.299 0.000 0.877 115 V CB 1.597 32.746 31.823 -1.123 0.000 0.996 115 V HN 0.982 9.171 8.190 -0.000 0.000 0.425 116 C N 5.887 124.349 119.300 -1.398 0.000 2.396 116 C HA 0.827 5.285 4.460 -0.003 0.000 0.321 116 C C -0.501 174.163 174.990 -0.543 0.000 1.233 116 C CA -0.182 58.277 59.018 -0.932 0.000 1.440 116 C CB 0.637 27.856 27.740 -0.868 0.000 2.110 116 C HN 0.727 8.957 8.230 -0.000 0.000 0.473 117 V N 7.256 126.942 119.914 -0.380 0.000 2.417 117 V HA 0.518 4.636 4.120 -0.003 0.000 0.291 117 V C -0.676 175.358 176.094 -0.099 0.000 1.024 117 V CA -0.559 61.606 62.300 -0.225 0.000 0.861 117 V CB 1.358 33.036 31.823 -0.241 0.000 0.985 117 V HN 0.636 8.826 8.190 -0.000 0.000 0.436 118 L N 6.499 127.707 121.223 -0.025 0.000 2.287 118 L HA 0.589 4.927 4.340 -0.003 0.000 0.287 118 L C -0.342 176.544 176.870 0.025 0.000 1.022 118 L CA -0.286 54.570 54.840 0.027 0.000 0.814 118 L CB 1.195 43.298 42.059 0.074 0.000 1.217 118 L HN 0.502 8.732 8.230 -0.000 0.000 0.420 119 L N 2.926 124.167 121.223 0.030 0.000 2.342 119 L HA 0.808 5.146 4.340 -0.003 0.000 0.276 119 L C 0.163 177.075 176.870 0.071 0.000 0.997 119 L CA -0.099 54.758 54.840 0.030 0.000 0.838 119 L CB 1.547 43.612 42.059 0.010 0.000 1.224 119 L HN 0.692 8.922 8.230 -0.000 0.000 0.416 120 S N 0.383 116.126 115.700 0.071 0.000 2.654 120 S HA 0.388 4.857 4.470 -0.003 0.000 0.267 120 S C -1.170 173.429 174.600 -0.002 0.000 1.151 120 S CA -0.729 57.561 58.200 0.150 0.000 0.873 120 S CB 1.040 64.423 63.200 0.306 0.000 1.181 120 S HN 0.617 8.927 8.310 -0.000 0.000 0.489 121 H N 0.023 119.111 119.070 0.031 0.000 2.671 121 H HA 0.588 5.145 4.556 0.001 0.000 0.372 121 H C 0.637 176.009 175.328 0.074 0.000 1.227 121 H CA 0.914 56.857 56.048 -0.176 0.000 1.426 121 H CB 0.904 30.261 29.762 -0.674 0.000 1.480 121 H HN 0.909 9.189 8.280 -0.000 0.000 0.611 122 G N 0.125 109.050 108.800 0.209 0.000 2.559 122 G HA2 0.428 4.386 3.960 -0.003 0.000 0.291 122 G HA3 0.428 4.386 3.960 -0.003 0.000 0.291 122 G C -1.327 173.722 174.900 0.248 0.000 1.424 122 G CA -0.646 44.648 45.100 0.324 0.000 0.786 122 G HN 0.524 8.814 8.290 -0.000 0.000 0.485 123 E N -0.899 119.440 120.200 0.231 0.000 2.450 123 E HA 0.426 4.774 4.350 -0.003 0.000 0.272 123 E C -1.112 175.539 176.600 0.084 0.000 0.967 123 E CA -0.984 55.501 56.400 0.142 0.000 0.818 123 E CB 2.119 31.916 29.700 0.161 0.000 1.401 123 E HN 0.443 8.803 8.360 -0.000 0.000 0.450 124 E N 0.206 120.439 120.200 0.054 0.000 2.606 124 E HA 0.126 4.474 4.350 -0.003 0.000 0.248 124 E C 0.618 177.231 176.600 0.023 0.000 1.005 124 E CA 1.618 58.038 56.400 0.032 0.000 0.946 124 E CB -0.235 29.477 29.700 0.021 0.000 0.928 124 E HN 0.703 9.063 8.360 -0.000 0.000 0.494 125 G N 3.811 112.621 108.800 0.016 0.000 2.184 125 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.264 125 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.264 125 G C 0.227 175.125 174.900 -0.003 0.000 0.975 125 G CA 0.310 45.410 45.100 -0.001 0.000 0.642 125 G HN 0.510 8.800 8.290 -0.000 0.000 0.536 126 I N -0.158 120.424 120.570 0.021 0.000 2.608 126 I HA 0.713 4.881 4.170 -0.003 0.000 0.295 126 I C -0.439 175.720 176.117 0.069 0.000 1.049 126 I CA -1.249 60.053 61.300 0.004 0.000 1.063 126 I CB 2.003 39.983 38.000 -0.034 0.000 1.248 126 I HN 0.067 8.277 8.210 -0.000 0.000 0.424 127 I N 4.552 125.152 120.570 0.050 0.000 2.693 127 I HA 0.492 4.661 4.170 -0.003 0.000 0.303 127 I C -1.360 174.848 176.117 0.152 0.000 1.025 127 I CA -0.255 61.137 61.300 0.154 0.000 1.086 127 I CB 1.684 39.760 38.000 0.126 0.000 1.268 127 I HN 0.255 8.465 8.210 -0.000 0.000 0.440 128 F N 3.848 123.882 119.950 0.140 0.000 2.421 128 F HA 0.636 5.163 4.527 -0.001 0.000 0.337 128 F C 0.995 176.945 175.800 0.250 0.000 1.105 128 F CA -0.344 57.770 58.000 0.190 0.000 1.049 128 F CB 1.653 40.778 39.000 0.208 0.000 1.139 128 F HN 0.519 8.819 8.300 -0.000 0.000 0.479 129 G N 0.368 109.331 108.800 0.271 0.000 2.599 129 G HA2 0.279 4.237 3.960 -0.003 0.000 0.264 129 G HA3 0.279 4.237 3.960 -0.003 0.000 0.264 129 G C 0.943 175.974 174.900 0.217 0.000 1.200 129 G CA -0.009 45.190 45.100 0.165 0.000 0.896 129 G HN 0.756 9.046 8.290 -0.000 0.000 0.536 130 T N -1.326 113.164 114.554 -0.107 0.000 2.849 130 T HA -0.219 4.130 4.350 -0.003 0.000 0.270 130 T C 1.546 176.116 174.700 -0.216 0.000 1.066 130 T CA 1.707 63.602 62.100 -0.342 0.000 1.130 130 T CB -0.191 68.373 68.868 -0.507 0.000 0.864 130 T HN 0.595 8.835 8.240 -0.000 0.000 0.481 131 N N 1.503 120.074 118.700 -0.216 0.000 2.205 131 N HA 0.393 5.131 4.740 -0.003 0.000 0.201 131 N C 0.689 176.254 175.510 0.091 0.000 1.128 131 N CA 0.290 53.264 53.050 -0.128 0.000 0.867 131 N CB 0.623 39.017 38.487 -0.154 0.000 0.996 131 N HN 0.737 9.117 8.380 -0.000 0.000 0.503 132 G N 0.158 109.071 108.800 0.188 0.000 2.361 132 G HA2 0.148 4.107 3.960 -0.003 0.000 0.305 132 G HA3 0.148 4.107 3.960 -0.003 0.000 0.305 132 G C -3.555 171.211 174.900 -0.223 0.000 1.367 132 G CA -0.934 44.229 45.100 0.105 0.000 0.951 132 G HN 0.028 8.318 8.290 -0.000 0.000 0.615 133 P HA 0.579 4.999 4.420 -0.000 0.000 0.276 133 P C -0.588 176.493 177.300 -0.364 0.000 1.244 133 P CA -0.367 62.178 63.100 -0.924 0.000 0.801 133 P CB 1.800 32.901 31.700 -0.998 0.000 1.006 134 V N 1.053 120.810 119.914 -0.262 0.000 2.733 134 V HA 0.204 4.322 4.120 -0.003 0.000 0.306 134 V C -0.449 175.594 176.094 -0.085 0.000 1.084 134 V CA -0.850 61.381 62.300 -0.115 0.000 0.905 134 V CB 1.792 33.596 31.823 -0.033 0.000 1.010 134 V HN 0.403 8.593 8.190 -0.000 0.000 0.424 135 D N 3.157 123.517 120.400 -0.066 0.000 2.450 135 D HA 0.174 4.813 4.640 -0.003 0.000 0.247 135 D C 1.239 177.518 176.300 -0.035 0.000 1.162 135 D CA 0.169 54.138 54.000 -0.052 0.000 0.879 135 D CB 1.450 42.217 40.800 -0.054 0.000 1.163 135 D HN 0.435 8.805 8.370 -0.000 0.000 0.472 136 L N 2.259 123.461 121.223 -0.035 0.000 2.127 136 L HA -0.252 4.087 4.340 -0.003 0.000 0.211 136 L C 2.250 179.072 176.870 -0.081 0.000 1.089 136 L CA 1.220 56.035 54.840 -0.043 0.000 0.757 136 L CB -0.221 41.807 42.059 -0.051 0.000 0.899 136 L HN 0.271 8.501 8.230 -0.000 0.000 0.434 137 K N 0.726 121.078 120.400 -0.081 0.000 2.097 137 K HA -0.219 4.099 4.320 -0.003 0.000 0.206 137 K C 2.052 178.586 176.600 -0.109 0.000 1.049 137 K CA 1.426 57.652 56.287 -0.102 0.000 0.933 137 K CB -0.081 32.368 32.500 -0.085 0.000 0.717 137 K HN 0.055 8.305 8.250 -0.000 0.000 0.442 138 K N 0.271 120.618 120.400 -0.089 0.000 2.063 138 K HA -0.099 4.219 4.320 -0.003 0.000 0.208 138 K C 1.839 178.407 176.600 -0.053 0.000 1.048 138 K CA 1.678 57.895 56.287 -0.117 0.000 0.928 138 K CB -0.136 32.335 32.500 -0.049 0.000 0.713 138 K HN 0.158 8.408 8.250 -0.000 0.000 0.442 139 I N 0.752 121.380 120.570 0.097 0.000 2.163 139 I HA -0.242 3.926 4.170 -0.003 0.000 0.240 139 I C 2.366 178.679 176.117 0.327 0.000 1.081 139 I CA 1.738 63.227 61.300 0.315 0.000 1.353 139 I CB -0.716 37.419 38.000 0.224 0.000 1.054 139 I HN 0.412 8.622 8.210 -0.000 0.000 0.407 140 T N -1.781 112.757 114.554 -0.028 0.000 2.951 140 T HA -0.057 4.291 4.350 -0.003 0.000 0.268 140 T C 1.651 176.406 174.700 0.092 0.000 1.073 140 T CA 0.883 62.898 62.100 -0.143 0.000 1.134 140 T CB -0.457 68.082 68.868 -0.550 0.000 0.884 140 T HN 0.169 8.409 8.240 -0.000 0.000 0.479 141 N N 1.258 119.929 118.700 -0.050 0.000 2.205 141 N HA -0.010 4.728 4.740 -0.003 0.000 0.186 141 N C 1.225 176.663 175.510 -0.121 0.000 1.015 141 N CA 0.799 53.775 53.050 -0.124 0.000 0.862 141 N CB -0.719 37.614 38.487 -0.256 0.000 0.986 141 N HN 0.448 8.828 8.380 -0.000 0.000 0.429 142 F N -0.414 119.526 119.950 -0.017 0.000 2.307 142 F HA -0.103 4.422 4.527 -0.004 0.000 0.301 142 F C 1.280 176.796 175.800 -0.472 0.000 1.076 142 F CA 0.828 58.666 58.000 -0.270 0.000 1.383 142 F CB -0.497 38.245 39.000 -0.431 0.000 1.055 142 F HN 0.008 8.308 8.300 -0.000 0.000 0.526 143 F N -0.855 119.178 119.950 0.138 0.000 2.653 143 F HA 0.238 4.764 4.527 -0.001 0.000 0.304 143 F C 1.065 176.883 175.800 0.030 0.000 1.092 143 F CA -0.614 57.420 58.000 0.057 0.000 1.279 143 F CB -0.329 38.756 39.000 0.142 0.000 1.044 143 F HN -0.398 7.902 8.300 -0.000 0.000 0.564 144 R N 0.291 120.862 120.500 0.117 0.000 2.697 144 R HA 0.025 4.364 4.340 -0.003 0.000 0.265 144 R C 1.770 178.096 176.300 0.043 0.000 1.009 144 R CA 0.517 56.654 56.100 0.062 0.000 1.099 144 R CB 0.174 30.478 30.300 0.007 0.000 0.965 144 R HN 0.361 8.631 8.270 -0.000 0.000 0.428 145 G N 1.548 110.374 108.800 0.044 0.000 2.479 145 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.220 145 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.220 145 G C 0.760 175.672 174.900 0.019 0.000 1.115 145 G CA 1.172 46.295 45.100 0.037 0.000 0.757 145 G HN 0.812 9.102 8.290 -0.000 0.000 0.560 146 D N -0.328 120.077 120.400 0.008 0.000 2.355 146 D HA 0.014 4.652 4.640 -0.003 0.000 0.206 146 D C 2.149 178.441 176.300 -0.014 0.000 1.010 146 D CA -0.011 53.989 54.000 -0.001 0.000 0.875 146 D CB -0.362 40.435 40.800 -0.004 0.000 0.966 146 D HN 0.322 8.692 8.370 -0.000 0.000 0.512 147 R N -0.611 119.875 120.500 -0.023 0.000 2.312 147 R HA 0.232 4.571 4.340 -0.003 0.000 0.205 147 R C 0.113 176.377 176.300 -0.060 0.000 0.904 147 R CA 0.073 56.148 56.100 -0.041 0.000 1.052 147 R CB 0.445 30.711 30.300 -0.057 0.000 1.014 147 R HN 0.106 8.376 8.270 -0.000 0.000 0.503 148 C N 1.823 121.090 119.300 -0.056 0.000 3.287 148 C HA 0.361 4.819 4.460 -0.003 0.000 0.260 148 C C 1.178 176.147 174.990 -0.035 0.000 1.133 148 C CA -0.827 58.143 59.018 -0.079 0.000 1.402 148 C CB 0.231 27.869 27.740 -0.169 0.000 1.832 148 C HN 0.314 8.544 8.230 -0.000 0.000 0.509 149 R N 1.659 122.151 120.500 -0.012 0.000 2.120 149 R HA -0.058 4.280 4.340 -0.003 0.000 0.234 149 R C 2.106 178.416 176.300 0.016 0.000 1.123 149 R CA 1.682 57.786 56.100 0.007 0.000 0.975 149 R CB -0.688 29.620 30.300 0.013 0.000 0.866 149 R HN 0.830 9.100 8.270 -0.000 0.000 0.446 150 S N -0.060 115.656 115.700 0.025 0.000 2.607 150 S HA 0.101 4.569 4.470 -0.003 0.000 0.224 150 S C 1.686 176.290 174.600 0.006 0.000 0.969 150 S CA 0.300 58.526 58.200 0.043 0.000 0.927 150 S CB -0.090 63.165 63.200 0.093 0.000 0.772 150 S HN 0.195 8.505 8.310 -0.000 0.000 0.533 151 L N 0.890 122.088 121.223 -0.042 0.000 2.766 151 L HA 0.197 4.536 4.340 -0.003 0.000 0.242 151 L C 0.132 176.992 176.870 -0.016 0.000 1.136 151 L CA -0.113 54.683 54.840 -0.074 0.000 0.933 151 L CB -0.033 41.936 42.059 -0.150 0.000 1.241 151 L HN 0.154 8.384 8.230 -0.000 0.000 0.522 152 T N 1.035 115.595 114.554 0.009 0.000 2.822 152 T HA 0.201 4.550 4.350 -0.003 0.000 0.288 152 T C 1.198 175.932 174.700 0.058 0.000 0.991 152 T CA 1.212 63.334 62.100 0.037 0.000 1.176 152 T CB 0.542 69.433 68.868 0.038 0.000 0.951 152 T HN 0.605 8.845 8.240 -0.000 0.000 0.526 153 G N 3.165 112.015 108.800 0.082 0.000 2.176 153 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.253 153 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.253 153 G C -0.008 174.984 174.900 0.153 0.000 0.979 153 G CA -0.007 45.173 45.100 0.135 0.000 0.641 153 G HN 0.666 8.956 8.290 -0.000 0.000 0.530 154 K N 1.132 121.551 120.400 0.032 0.000 2.259 154 K HA 0.560 4.878 4.320 -0.003 0.000 0.249 154 K C -2.638 173.807 176.600 -0.258 0.000 0.942 154 K CA -2.181 54.046 56.287 -0.100 0.000 0.816 154 K CB 2.453 34.885 32.500 -0.112 0.000 1.155 154 K HN -0.019 8.231 8.250 -0.000 0.000 0.428 155 P HA 0.039 4.459 4.420 -0.000 0.000 0.267 155 P C -1.288 175.905 177.300 -0.180 0.000 1.209 155 P CA -0.058 62.741 63.100 -0.502 0.000 0.763 155 P CB 0.427 31.714 31.700 -0.689 0.000 0.816 156 K N 3.759 124.120 120.400 -0.065 0.000 2.389 156 K HA 0.431 4.749 4.320 -0.003 0.000 0.261 156 K C -0.313 176.258 176.600 -0.048 0.000 1.014 156 K CA -0.486 55.805 56.287 0.005 0.000 0.920 156 K CB 0.920 33.531 32.500 0.185 0.000 1.149 156 K HN 0.416 8.666 8.250 -0.000 0.000 0.444 157 L N 4.162 125.213 121.223 -0.287 0.000 2.272 157 L HA 0.483 4.822 4.340 -0.003 0.000 0.289 157 L C -0.707 175.831 176.870 -0.553 0.000 1.032 157 L CA -0.767 53.908 54.840 -0.275 0.000 0.810 157 L CB 0.325 42.229 42.059 -0.258 0.000 1.205 157 L HN 0.396 8.626 8.230 -0.000 0.000 0.422 158 F N 3.928 123.776 119.950 -0.170 0.000 2.426 158 F HA 0.519 5.044 4.527 -0.005 0.000 0.348 158 F C 0.158 175.885 175.800 -0.122 0.000 1.124 158 F CA -0.451 57.448 58.000 -0.168 0.000 1.008 158 F CB 1.427 40.365 39.000 -0.104 0.000 1.139 158 F HN 0.241 8.541 8.300 -0.000 0.000 0.452 159 I N 5.380 125.928 120.570 -0.036 0.000 2.355 159 I HA 0.384 4.552 4.170 -0.003 0.000 0.288 159 I C -0.991 175.128 176.117 0.004 0.000 0.999 159 I CA -0.542 60.742 61.300 -0.027 0.000 1.163 159 I CB 1.173 39.127 38.000 -0.077 0.000 1.316 159 I HN 0.320 8.530 8.210 -0.000 0.000 0.454 160 I N 6.045 126.632 120.570 0.029 0.000 2.420 160 I HA 0.253 4.422 4.170 -0.003 0.000 0.282 160 I C -0.241 175.892 176.117 0.026 0.000 1.019 160 I CA -0.508 60.814 61.300 0.038 0.000 1.130 160 I CB 1.527 39.559 38.000 0.053 0.000 1.262 160 I HN 0.434 8.644 8.210 -0.000 0.000 0.454 161 Q N 5.918 125.730 119.800 0.019 0.000 2.398 161 Q HA 0.877 5.215 4.340 -0.003 0.000 0.251 161 Q C -1.086 174.921 176.000 0.011 0.000 0.999 161 Q CA -0.321 55.487 55.803 0.010 0.000 0.874 161 Q CB 1.283 30.021 28.738 -0.000 0.000 1.215 161 Q HN 0.814 9.084 8.270 -0.000 0.000 0.470 162 A N 2.327 125.154 122.820 0.012 0.000 2.574 162 A HA 0.421 4.739 4.320 -0.003 0.000 0.298 162 A C -0.929 176.671 177.584 0.026 0.000 0.987 162 A CA -0.760 51.288 52.037 0.018 0.000 0.678 162 A CB 0.156 19.193 19.000 0.062 0.000 1.296 162 A HN 0.691 8.841 8.150 -0.000 0.000 0.420 163 C N 0.463 119.781 119.300 0.030 0.000 2.689 163 C HA 0.470 4.928 4.460 -0.003 0.000 0.409 163 C C 1.588 176.607 174.990 0.048 0.000 1.293 163 C CA 0.013 59.050 59.018 0.032 0.000 2.136 163 C CB -0.054 27.704 27.740 0.029 0.000 2.719 163 C HN 0.785 9.015 8.230 -0.000 0.000 0.644 164 R N 1.110 121.631 120.500 0.036 0.000 2.629 164 R HA 0.428 4.767 4.340 -0.003 0.000 0.386 164 R C 0.570 176.889 176.300 0.031 0.000 1.071 164 R CA 0.408 56.530 56.100 0.037 0.000 1.104 164 R CB 0.430 30.746 30.300 0.027 0.000 1.370 164 R HN 1.056 9.326 8.270 -0.000 0.000 0.574 165 G N 0.019 108.837 108.800 0.031 0.000 2.302 165 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.276 165 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.276 165 G C -0.037 174.870 174.900 0.011 0.000 1.316 165 G CA -0.181 44.931 45.100 0.022 0.000 0.988 165 G HN 0.025 8.315 8.290 -0.000 0.000 0.479 166 T N -1.531 113.026 114.554 0.005 0.000 3.252 166 T HA 0.491 4.840 4.350 -0.003 0.000 0.286 166 T C 0.197 174.896 174.700 -0.001 0.000 1.013 166 T CA 0.260 62.359 62.100 -0.001 0.000 0.914 166 T CB 0.337 69.201 68.868 -0.007 0.000 1.131 166 T HN 0.550 8.790 8.240 -0.000 0.000 0.529 167 E N 1.384 121.585 120.200 0.002 0.000 2.343 167 E HA 0.508 4.856 4.350 -0.003 0.000 0.269 167 E C -0.722 175.879 176.600 0.001 0.000 1.047 167 E CA -0.500 55.901 56.400 0.001 0.000 0.874 167 E CB 1.327 31.029 29.700 0.003 0.000 1.033 167 E HN 0.373 8.733 8.360 -0.000 0.000 0.409 168 L N 1.674 122.897 121.223 -0.000 0.000 2.329 168 L HA 0.273 4.611 4.340 -0.003 0.000 0.279 168 L C -0.012 176.858 176.870 0.000 0.000 1.014 168 L CA -0.758 54.082 54.840 -0.001 0.000 0.814 168 L CB 1.490 43.548 42.059 -0.002 0.000 1.257 168 L HN 0.403 8.633 8.230 -0.000 0.000 0.424 169 D N 1.324 121.724 120.400 0.000 0.000 2.380 169 D HA 0.129 4.767 4.640 -0.003 0.000 0.230 169 D C 0.494 176.794 176.300 0.000 0.000 1.154 169 D CA -0.264 53.736 54.000 0.001 0.000 0.859 169 D CB 1.428 42.229 40.800 0.001 0.000 1.045 169 D HN 0.583 8.953 8.370 -0.000 0.000 0.495 170 C N 3.159 122.459 119.300 0.000 0.000 2.472 170 C HA 0.246 4.704 4.460 -0.003 0.000 0.278 170 C C 1.439 176.429 174.990 -0.000 0.000 1.447 170 C CA 0.620 59.637 59.018 -0.000 0.000 1.773 170 C CB -1.474 26.266 27.740 -0.000 0.000 1.793 170 C HN 0.883 9.113 8.230 -0.000 0.000 0.544 171 G N 0.404 109.204 108.800 0.000 0.000 2.888 171 G HA2 -0.114 3.845 3.960 -0.003 0.000 0.441 171 G HA3 -0.114 3.845 3.960 -0.003 0.000 0.441 171 G C -1.013 173.887 174.900 0.000 0.000 1.461 171 G CA -0.017 45.083 45.100 0.000 0.000 0.897 171 G HN 0.561 8.851 8.290 -0.000 0.000 0.547 172 I N -0.584 119.987 120.570 0.001 0.000 2.722 172 I HA 0.625 4.793 4.170 -0.003 0.000 0.295 172 I C 0.022 176.140 176.117 0.000 0.000 1.161 172 I CA -0.842 60.458 61.300 0.000 0.000 1.032 172 I CB 1.938 39.938 38.000 0.001 0.000 1.244 172 I HN 0.832 9.042 8.210 -0.000 0.000 0.421 173 E N 3.886 124.086 120.200 0.000 0.000 2.373 173 E HA 0.415 4.763 4.350 -0.003 0.000 0.267 173 E C -0.763 175.838 176.600 0.000 0.000 1.032 173 E CA -0.060 56.341 56.400 0.000 0.000 0.889 173 E CB 0.730 30.430 29.700 0.000 0.000 0.984 173 E HN 0.713 9.073 8.360 -0.000 0.000 0.425 174 T N 0.000 114.554 114.554 0.000 0.000 3.816 174 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 174 T CA 0.000 62.100 62.100 0.000 0.000 1.349 174 T CB 0.000 68.868 68.868 0.000 0.000 0.612 174 T HN 0.000 8.240 8.240 -0.000 0.000 0.658