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 2il6_1_A DATA FIRST_RESID 20 DATA SEQUENCE LTSSERIDKQ IRYILDGISA LRKETcNKSN McESSKEALA ENNLNLPKMA DATA SEQUENCE EKDGcFQSGF NEETcLVKII TGLLEFEVYL EYLQNRFESS EEQARAVQMS DATA SEQUENCE TKVLIQFLQK KAKNLDAITT PDPTTNASLL TKLQAQNQWL QDMTTHLILR DATA SEQUENCE SFKEFLQSSL RALRQM 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 20 L HA 0.000 4.348 4.340 0.013 0.000 0.249 20 L C 0.000 176.886 176.870 0.027 0.000 1.165 20 L CA 0.000 54.850 54.840 0.017 0.000 0.813 20 L CB 0.000 42.067 42.059 0.014 0.000 0.961 21 T N 1.248 115.818 114.554 0.026 0.000 2.663 21 T HA -0.086 4.284 4.350 0.033 0.000 0.325 21 T C 1.160 175.892 174.700 0.054 0.000 1.059 21 T CA -0.181 61.940 62.100 0.034 0.000 1.039 21 T CB 1.215 70.099 68.868 0.027 0.000 0.996 21 T HN -0.265 7.987 8.240 0.020 0.000 0.539 22 S N 2.216 117.958 115.700 0.069 0.000 2.370 22 S HA -0.336 4.237 4.470 0.170 0.000 0.226 22 S C 1.873 176.537 174.600 0.107 0.000 1.033 22 S CA 3.641 61.914 58.200 0.121 0.000 1.011 22 S CB -0.143 63.121 63.200 0.106 0.000 0.852 22 S HN 0.359 8.701 8.310 0.053 0.000 0.457 23 S N 1.005 116.746 115.700 0.068 0.000 2.370 23 S HA -0.267 4.239 4.470 0.061 0.000 0.226 23 S C 1.666 176.288 174.600 0.035 0.000 1.033 23 S CA 3.262 61.492 58.200 0.051 0.000 1.011 23 S CB -0.181 63.040 63.200 0.036 0.000 0.852 23 S HN -0.482 7.861 8.310 0.055 0.000 0.457 24 E N 0.408 120.625 120.200 0.029 0.000 2.153 24 E HA -0.284 4.071 4.350 0.008 0.000 0.194 24 E C 2.573 179.177 176.600 0.006 0.000 0.988 24 E CA 3.439 59.847 56.400 0.014 0.000 0.811 24 E CB -0.425 29.282 29.700 0.012 0.000 0.746 24 E HN 0.219 8.522 8.360 0.033 0.077 0.466 25 R N -1.304 119.204 120.500 0.014 0.000 2.189 25 R HA -0.171 4.141 4.340 -0.048 0.000 0.218 25 R C 2.681 178.940 176.300 -0.068 0.000 1.074 25 R CA 2.829 58.910 56.100 -0.032 0.000 0.991 25 R CB -0.175 30.119 30.300 -0.009 0.000 0.883 25 R HN -0.519 7.646 8.270 0.041 0.130 0.457 26 I N 0.490 121.056 120.570 -0.008 0.000 2.163 26 I HA -0.478 3.666 4.170 -0.043 0.000 0.240 26 I C 1.152 177.257 176.117 -0.020 0.000 1.081 26 I CA 3.012 64.307 61.300 -0.009 0.000 1.353 26 I CB -1.083 36.941 38.000 0.039 0.000 1.054 26 I HN -0.149 7.922 8.210 0.030 0.157 0.407 27 D N 0.292 120.688 120.400 -0.008 0.000 2.097 27 D HA -0.423 4.213 4.640 -0.006 0.000 0.195 27 D C 2.246 178.544 176.300 -0.003 0.000 0.989 27 D CA 3.838 57.834 54.000 -0.007 0.000 0.827 27 D CB -0.006 40.789 40.800 -0.008 0.000 0.966 27 D HN -0.490 7.880 8.370 -0.000 0.000 0.456 28 K N -1.426 118.968 120.400 -0.010 0.000 2.211 28 K HA -0.295 4.038 4.320 0.021 0.000 0.204 28 K C 2.803 179.409 176.600 0.009 0.000 1.047 28 K CA 2.243 58.532 56.287 0.003 0.000 0.935 28 K CB -0.322 32.170 32.500 -0.013 0.000 0.728 28 K HN -0.531 7.710 8.250 -0.015 0.000 0.452 29 Q N -0.758 119.017 119.800 -0.041 0.000 2.172 29 Q HA -0.164 4.133 4.340 -0.071 0.000 0.200 29 Q C 2.555 178.578 176.000 0.037 0.000 0.964 29 Q CA 2.411 58.179 55.803 -0.057 0.000 0.855 29 Q CB -0.274 28.362 28.738 -0.169 0.000 0.918 29 Q HN -0.504 7.600 8.270 -0.061 0.129 0.444 30 I N 0.447 121.036 120.570 0.032 0.000 2.546 30 I HA -0.452 3.766 4.170 0.079 0.000 0.255 30 I C 1.247 177.415 176.117 0.085 0.000 1.163 30 I CA 3.650 64.987 61.300 0.061 0.000 1.457 30 I CB -0.486 37.533 38.000 0.032 0.000 1.092 30 I HN -0.346 7.775 8.210 0.007 0.093 0.434 31 R N -0.789 119.757 120.500 0.076 0.000 2.159 31 R HA -0.382 3.982 4.340 0.039 0.000 0.237 31 R C 2.259 178.606 176.300 0.077 0.000 1.131 31 R CA 3.385 59.525 56.100 0.065 0.000 0.982 31 R CB -0.514 29.822 30.300 0.061 0.000 0.868 31 R HN -0.336 7.862 8.270 0.061 0.109 0.453 32 Y N -0.529 119.769 120.300 -0.004 0.000 2.286 32 Y HA -0.203 4.344 4.550 -0.005 0.000 0.293 32 Y C 2.083 177.995 175.900 0.020 0.000 1.124 32 Y CA 3.534 61.633 58.100 -0.002 0.000 1.178 32 Y CB 0.300 38.749 38.460 -0.018 0.000 1.010 32 Y HN -0.722 7.564 8.280 0.254 0.146 0.536 33 I N -0.337 120.349 120.570 0.194 0.000 2.151 33 I HA -0.591 3.695 4.170 0.193 0.000 0.243 33 I C 1.995 178.196 176.117 0.140 0.000 1.080 33 I CA 4.340 65.751 61.300 0.185 0.000 1.339 33 I CB -0.227 37.901 38.000 0.214 0.000 1.039 33 I HN -0.673 7.551 8.210 0.197 0.104 0.409 34 L N -1.347 119.936 121.223 0.100 0.000 2.072 34 L HA -0.455 3.951 4.340 0.109 0.000 0.205 34 L C 1.283 178.145 176.870 -0.013 0.000 1.079 34 L CA 3.937 58.816 54.840 0.065 0.000 0.752 34 L CB -0.362 41.728 42.059 0.051 0.000 0.906 34 L HN -0.145 8.142 8.230 0.094 0.000 0.436 35 D N -1.723 118.631 120.400 -0.077 0.000 2.228 35 D HA -0.348 4.220 4.640 -0.120 0.000 0.203 35 D C 2.461 178.677 176.300 -0.140 0.000 0.988 35 D CA 3.842 57.748 54.000 -0.157 0.000 0.864 35 D CB 0.033 40.631 40.800 -0.336 0.000 0.928 35 D HN -0.644 7.682 8.370 -0.073 0.000 0.469 36 G N -1.011 107.726 108.800 -0.105 0.000 2.395 36 G HA2 -0.169 3.724 3.960 -0.112 0.000 0.214 36 G HA3 -0.169 3.749 3.960 -0.070 0.000 0.214 36 G C 1.454 176.286 174.900 -0.114 0.000 1.177 36 G CA 1.527 46.568 45.100 -0.097 0.000 0.794 36 G HN -0.437 7.677 8.290 -0.071 0.134 0.532 37 I N 1.217 121.739 120.570 -0.081 0.000 2.502 37 I HA -0.488 3.578 4.170 -0.174 0.000 0.258 37 I C 1.620 177.693 176.117 -0.073 0.000 1.172 37 I CA 1.488 62.731 61.300 -0.095 0.000 1.430 37 I CB -1.548 36.444 38.000 -0.013 0.000 1.086 37 I HN -0.420 7.705 8.210 -0.030 0.067 0.440 38 S N -0.030 115.634 115.700 -0.059 0.000 2.355 38 S HA -0.296 4.157 4.470 -0.027 0.000 0.222 38 S C 1.694 176.271 174.600 -0.040 0.000 1.031 38 S CA 3.556 61.731 58.200 -0.042 0.000 0.993 38 S CB -0.275 62.897 63.200 -0.046 0.000 0.859 38 S HN -0.259 7.854 8.310 -0.064 0.159 0.453 39 A N -0.352 122.431 122.820 -0.061 0.000 2.167 39 A HA -0.051 4.259 4.320 -0.015 0.000 0.214 39 A C 1.544 179.099 177.584 -0.048 0.000 1.151 39 A CA 2.147 54.157 52.037 -0.044 0.000 0.735 39 A CB -0.425 18.540 19.000 -0.058 0.000 0.802 39 A HN -0.389 7.631 8.150 -0.080 0.082 0.467 40 L N -5.449 115.699 121.223 -0.124 0.000 2.607 40 L HA 0.050 4.264 4.340 -0.209 0.000 0.228 40 L C -0.268 176.629 176.870 0.044 0.000 1.123 40 L CA 0.643 55.353 54.840 -0.216 0.000 0.890 40 L CB 0.156 41.887 42.059 -0.545 0.000 1.103 40 L HN -0.366 7.678 8.230 -0.128 0.109 0.468 41 R N -2.367 118.150 120.500 0.029 0.000 2.531 41 R HA 0.206 4.600 4.340 0.089 0.000 0.316 41 R C 1.102 177.434 176.300 0.053 0.000 0.955 41 R CA 0.088 56.215 56.100 0.046 0.000 1.120 41 R CB 0.784 31.076 30.300 -0.014 0.000 1.361 41 R HN -0.193 7.896 8.270 -0.005 0.177 0.534 42 K N 1.020 121.451 120.400 0.051 0.000 2.099 42 K HA -0.167 4.172 4.320 0.032 0.000 0.203 42 K C 1.214 177.844 176.600 0.050 0.000 1.047 42 K CA 3.620 59.930 56.287 0.039 0.000 0.963 42 K CB -0.003 32.511 32.500 0.023 0.000 0.759 42 K HN -0.340 7.940 8.250 0.050 0.000 0.451 43 E N -2.204 118.040 120.200 0.074 0.000 2.107 43 E HA -0.247 4.123 4.350 0.033 0.000 0.191 43 E C 1.650 178.276 176.600 0.044 0.000 0.982 43 E CA 3.374 59.809 56.400 0.058 0.000 0.809 43 E CB -0.283 29.466 29.700 0.081 0.000 0.756 43 E HN 0.116 8.534 8.360 0.097 0.000 0.459 44 T N -1.925 112.681 114.554 0.087 0.000 2.643 44 T HA -0.242 4.101 4.350 -0.013 0.000 0.264 44 T C 1.179 175.909 174.700 0.049 0.000 1.045 44 T CA 3.185 65.319 62.100 0.056 0.000 1.155 44 T CB -0.573 68.375 68.868 0.134 0.000 0.863 44 T HN 0.098 8.428 8.240 0.150 0.000 0.420 45 c N 1.289 119.934 118.600 0.075 0.000 2.391 45 c HA -0.325 4.311 4.570 0.109 0.000 0.276 45 c C 2.590 176.694 174.090 0.024 0.000 1.217 45 c CA 3.635 60.007 56.329 0.072 0.000 1.766 45 c CB -1.030 41.522 42.510 0.070 0.000 2.046 45 c HN -0.456 7.716 8.230 0.084 0.108 0.475 46 N N 0.656 119.364 118.700 0.014 0.000 1.997 46 N HA -0.215 4.522 4.740 -0.004 0.000 0.198 46 N C 1.619 177.113 175.510 -0.026 0.000 1.070 46 N CA 2.849 55.897 53.050 -0.005 0.000 0.864 46 N CB 0.172 38.657 38.487 -0.004 0.000 1.066 46 N HN -0.393 7.995 8.380 0.025 0.007 0.425 47 K N -1.573 118.805 120.400 -0.036 0.000 3.173 47 K HA 0.075 4.355 4.320 -0.065 0.000 0.255 47 K C -0.518 176.035 176.600 -0.077 0.000 1.235 47 K CA -0.643 55.607 56.287 -0.062 0.000 1.250 47 K CB -1.043 31.417 32.500 -0.066 0.000 1.382 47 K HN -0.606 7.626 8.250 -0.029 0.000 0.421 48 S N 0.217 115.878 115.700 -0.065 0.000 2.527 48 S HA -0.072 4.426 4.470 -0.054 -0.061 0.222 48 S C -0.175 174.326 174.600 -0.165 0.000 0.985 48 S CA 0.996 59.154 58.200 -0.069 0.000 0.921 48 S CB 0.517 63.719 63.200 0.003 0.000 0.772 48 S HN -0.443 7.664 8.310 -0.049 0.174 0.529 49 N N -3.544 115.041 118.700 -0.191 0.000 2.678 49 N HA -0.316 4.263 4.740 -0.268 0.000 0.250 49 N C -1.457 173.828 175.510 -0.374 0.000 1.136 49 N CA 2.158 55.022 53.050 -0.310 0.000 0.757 49 N CB -0.455 37.786 38.487 -0.410 0.000 1.135 49 N HN -0.234 8.011 8.380 -0.144 0.050 0.565 50 M N -4.590 114.846 119.600 -0.275 0.000 4.661 50 M HA 0.019 4.346 4.480 -0.255 0.000 0.587 50 M C -1.822 174.327 176.300 -0.252 0.000 2.069 50 M CA 0.390 55.507 55.300 -0.305 0.000 0.537 50 M CB 1.966 34.303 32.600 -0.438 0.000 1.487 50 M HN -0.487 7.613 8.290 -0.203 0.068 0.625 51 c N 1.293 119.818 118.600 -0.126 0.000 3.140 51 c HA 0.126 4.684 4.570 -0.021 0.000 0.374 51 c C -0.682 173.397 174.090 -0.018 0.000 1.055 51 c CA 0.170 56.481 56.329 -0.030 0.000 1.315 51 c CB -0.228 42.322 42.510 0.066 0.000 1.732 51 c HN -0.293 7.863 8.230 -0.123 0.000 0.532 52 E N 4.303 124.493 120.200 -0.017 0.000 2.722 52 E HA -0.348 3.996 4.350 -0.009 0.000 0.265 52 E C -1.755 174.829 176.600 -0.027 0.000 1.081 52 E CA 0.929 57.322 56.400 -0.012 0.000 0.781 52 E CB -0.347 29.353 29.700 -0.000 0.000 1.372 52 E HN 0.512 8.862 8.360 -0.017 0.000 0.423 53 S N -2.160 113.511 115.700 -0.048 0.000 2.647 53 S HA 0.186 4.624 4.470 -0.052 0.000 0.284 53 S C -0.156 174.412 174.600 -0.052 0.000 1.134 53 S CA -0.286 57.876 58.200 -0.063 0.000 1.027 53 S CB 1.680 64.816 63.200 -0.108 0.000 1.180 53 S HN -0.352 7.889 8.310 -0.057 0.034 0.521 54 S N -0.033 115.632 115.700 -0.057 0.000 2.740 54 S HA 0.159 4.615 4.470 -0.024 0.000 0.300 54 S C -1.428 173.150 174.600 -0.036 0.000 1.147 54 S CA -0.186 57.994 58.200 -0.035 0.000 0.871 54 S CB 1.902 65.087 63.200 -0.023 0.000 1.173 54 S HN 0.016 8.283 8.310 -0.073 0.000 0.510 55 K N -1.490 118.907 120.400 -0.006 0.000 3.349 55 K HA -0.254 4.086 4.320 0.034 0.000 0.310 55 K C -1.149 175.482 176.600 0.053 0.000 1.267 55 K CA 1.615 57.914 56.287 0.020 0.000 0.920 55 K CB -1.245 31.258 32.500 0.005 0.000 1.240 55 K HN 0.470 8.721 8.250 0.001 0.000 0.453 56 E N -4.094 116.129 120.200 0.038 0.000 3.051 56 E HA -0.022 4.464 4.350 0.227 0.000 0.264 56 E C -0.772 175.869 176.600 0.067 0.000 1.159 56 E CA -0.430 56.038 56.400 0.113 0.000 1.876 56 E CB -0.272 29.413 29.700 -0.026 0.000 2.324 56 E HN -0.354 7.952 8.360 0.011 0.060 1.089 57 A N -0.190 122.625 122.820 -0.008 0.000 2.829 57 A HA -0.288 4.001 4.320 -0.052 0.000 0.267 57 A C -0.083 177.528 177.584 0.045 0.000 1.370 57 A CA 1.708 53.740 52.037 -0.008 0.000 0.900 57 A CB -0.904 18.093 19.000 -0.005 0.000 1.044 57 A HN 0.270 8.363 8.150 -0.094 0.000 0.691 58 L N -6.737 114.560 121.223 0.122 0.000 2.892 58 L HA 0.288 4.675 4.340 0.080 0.000 0.251 58 L C -1.375 175.604 176.870 0.182 0.000 1.339 58 L CA -1.095 53.824 54.840 0.131 0.000 0.900 58 L CB 0.386 42.523 42.059 0.129 0.000 1.246 58 L HN -0.463 7.828 8.230 0.183 0.049 0.524 59 A N 0.627 123.531 122.820 0.140 0.000 2.455 59 A HA 0.344 4.767 4.320 0.172 0.000 0.300 59 A C -0.387 177.232 177.584 0.059 0.000 1.040 59 A CA -0.257 51.876 52.037 0.160 0.000 0.697 59 A CB 1.911 21.073 19.000 0.269 0.000 1.265 59 A HN -0.558 7.635 8.150 0.073 0.000 0.407 60 E N 0.580 120.819 120.200 0.064 0.000 2.474 60 E HA -0.049 4.324 4.350 0.039 0.000 0.195 60 E C -0.972 175.664 176.600 0.060 0.000 1.039 60 E CA -0.526 55.904 56.400 0.049 0.000 0.881 60 E CB 0.633 30.363 29.700 0.050 0.000 0.970 60 E HN 0.362 8.770 8.360 0.081 0.000 0.486 61 N N -2.059 116.677 118.700 0.061 0.000 2.402 61 N HA -0.386 4.405 4.740 0.086 0.000 0.292 61 N C -1.970 173.589 175.510 0.082 0.000 1.488 61 N CA 1.121 54.221 53.050 0.084 0.000 0.667 61 N CB -0.333 38.240 38.487 0.142 0.000 0.954 61 N HN -0.233 8.136 8.380 0.075 0.055 0.478 62 N N 2.177 120.916 118.700 0.065 0.000 2.727 62 N HA 0.294 5.059 4.740 0.042 0.000 0.252 62 N C -0.790 174.736 175.510 0.025 0.000 1.283 62 N CA -0.467 52.609 53.050 0.044 0.000 0.782 62 N CB 0.782 39.295 38.487 0.043 0.000 1.199 62 N HN -0.157 8.267 8.380 0.073 0.000 0.520 63 L N 2.374 123.592 121.223 -0.008 0.000 2.420 63 L HA -0.065 4.272 4.340 -0.004 0.000 0.198 63 L C 0.276 177.138 176.870 -0.013 0.000 1.165 63 L CA 0.448 55.265 54.840 -0.038 0.000 0.863 63 L CB 0.554 42.513 42.059 -0.167 0.000 1.371 63 L HN -0.237 7.983 8.230 -0.017 0.000 0.536 64 N N -1.246 117.463 118.700 0.014 0.000 2.282 64 N HA 0.125 4.893 4.740 0.046 0.000 0.240 64 N C -1.171 174.395 175.510 0.093 0.000 1.182 64 N CA -0.095 52.992 53.050 0.062 0.000 0.874 64 N CB 0.424 38.965 38.487 0.089 0.000 1.126 64 N HN 0.064 8.462 8.380 0.029 0.000 0.516 65 L N -3.214 117.994 121.223 -0.025 0.000 2.456 65 L HA 0.447 4.936 4.340 0.247 0.000 0.257 65 L C -1.930 174.989 176.870 0.082 0.000 1.162 65 L CA -2.364 52.472 54.840 -0.007 0.000 0.808 65 L CB -0.504 41.185 42.059 -0.615 0.000 1.136 65 L HN -0.646 7.424 8.230 -0.153 0.068 0.466 66 P HA 0.039 4.559 4.420 0.166 0.000 0.282 66 P C -1.658 175.812 177.300 0.283 0.000 1.274 66 P CA -0.398 62.819 63.100 0.195 0.000 0.770 66 P CB 0.528 32.328 31.700 0.167 0.000 0.867 67 K N 3.040 123.640 120.400 0.334 0.000 2.281 67 K HA 0.175 5.005 4.320 0.850 0.000 0.242 67 K C -0.635 176.265 176.600 0.500 0.000 0.971 67 K CA -1.355 55.265 56.287 0.555 0.000 0.834 67 K CB 2.696 35.396 32.500 0.334 0.000 1.181 67 K HN -0.036 8.359 8.250 0.242 0.000 0.435 68 M N 0.249 120.078 119.600 0.382 0.000 2.043 68 M HA -0.075 4.426 4.480 0.034 0.000 0.272 68 M C -0.941 175.433 176.300 0.124 0.000 1.279 68 M CA 1.282 56.600 55.300 0.029 0.000 1.109 68 M CB 0.778 33.199 32.600 -0.299 0.000 1.377 68 M HN 0.053 8.652 8.290 0.516 0.000 0.469 69 A N -2.271 120.625 122.820 0.127 0.000 2.483 69 A HA 0.086 4.409 4.320 0.004 0.000 0.294 69 A C -1.117 176.471 177.584 0.007 0.000 1.077 69 A CA -0.217 51.849 52.037 0.048 0.000 0.633 69 A CB 1.383 20.409 19.000 0.043 0.000 1.318 69 A HN -0.341 7.906 8.150 0.162 0.000 0.455 70 E N -1.974 118.163 120.200 -0.105 0.000 2.409 70 E HA -0.347 3.880 4.350 -0.206 0.000 0.198 70 E C 0.726 177.320 176.600 -0.010 0.000 1.024 70 E CA 1.958 58.284 56.400 -0.123 0.000 0.861 70 E CB -0.103 29.511 29.700 -0.144 0.000 0.788 70 E HN 0.367 8.663 8.360 -0.107 0.000 0.521 71 K N -1.831 118.576 120.400 0.012 0.000 2.167 71 K HA -0.149 4.178 4.320 0.012 0.000 0.203 71 K C 1.274 177.895 176.600 0.035 0.000 1.052 71 K CA 1.275 57.575 56.287 0.021 0.000 0.956 71 K CB -0.290 32.222 32.500 0.020 0.000 0.735 71 K HN -0.140 8.054 8.250 0.010 0.062 0.451 72 D N -1.991 118.445 120.400 0.060 0.000 2.144 72 D HA -0.181 4.468 4.640 0.014 0.000 0.199 72 D C 0.623 176.950 176.300 0.044 0.000 0.984 72 D CA 1.305 55.331 54.000 0.044 0.000 0.834 72 D CB 0.771 41.599 40.800 0.046 0.000 0.955 72 D HN -0.627 7.788 8.370 0.075 0.000 0.465 73 G N -4.622 104.258 108.800 0.134 0.000 2.204 73 G HA2 -0.386 3.681 3.960 0.204 0.000 0.244 73 G HA3 -0.386 3.794 3.960 0.046 -0.192 0.244 73 G C -0.309 174.682 174.900 0.151 0.000 1.062 73 G CA 0.356 45.542 45.100 0.142 0.000 0.798 73 G HN -0.626 7.772 8.290 0.192 0.007 0.496 74 c N -2.254 116.475 118.600 0.214 0.000 2.353 74 c HA 0.210 4.814 4.570 0.057 0.000 0.338 74 c C -1.451 172.402 174.090 -0.396 0.000 1.343 74 c CA -0.872 55.403 56.329 -0.089 0.000 1.760 74 c CB -2.248 40.045 42.510 -0.361 0.000 2.111 74 c HN 0.284 8.764 8.230 0.417 0.000 0.576 75 F N -2.983 117.072 119.950 0.175 0.000 2.650 75 F HA 0.250 4.810 4.527 0.055 0.000 0.320 75 F C 0.211 176.075 175.800 0.105 0.000 1.091 75 F CA -2.307 55.749 58.000 0.093 0.000 0.962 75 F CB 1.901 40.922 39.000 0.034 0.000 1.363 75 F HN -1.025 7.482 8.300 0.503 0.095 0.482 76 Q N -0.159 119.767 119.800 0.211 0.000 2.248 76 Q HA -0.301 4.077 4.340 0.063 0.000 0.208 76 Q C 0.689 176.775 176.000 0.143 0.000 0.984 76 Q CA 2.234 58.104 55.803 0.112 0.000 0.875 76 Q CB 0.013 28.783 28.738 0.053 0.000 0.910 76 Q HN 0.247 8.642 8.270 0.209 0.000 0.433 77 S N -2.011 113.790 115.700 0.168 0.000 4.087 77 S HA -0.043 4.477 4.470 0.083 0.000 0.213 77 S C -0.583 174.095 174.600 0.129 0.000 1.415 77 S CA -0.768 57.498 58.200 0.110 0.000 0.893 77 S CB -1.184 62.050 63.200 0.057 0.000 1.529 77 S HN -0.346 8.062 8.310 0.224 0.037 0.457 78 G N 4.365 113.250 108.800 0.142 0.000 2.226 78 G HA2 -0.289 3.725 3.960 0.090 0.000 0.176 78 G HA3 -0.289 3.728 3.960 0.094 0.000 0.176 78 G C -1.584 173.414 174.900 0.163 0.000 1.042 78 G CA -0.436 44.736 45.100 0.120 0.000 0.732 78 G HN -0.357 7.975 8.290 0.145 0.045 0.494 79 F N 0.600 120.576 119.950 0.043 0.000 2.628 79 F HA -0.192 4.511 4.527 0.013 -0.168 0.362 79 F C -0.903 174.896 175.800 -0.001 0.000 1.148 79 F CA 1.574 59.581 58.000 0.012 0.000 1.352 79 F CB 0.552 39.547 39.000 -0.009 0.000 1.081 79 F HN -0.608 7.879 8.300 0.312 0.000 0.605 80 N N 3.955 122.003 118.700 -1.088 0.000 3.201 80 N HA 0.280 4.701 4.740 -0.532 0.000 0.344 80 N C -2.127 172.701 175.510 -1.135 0.000 1.465 80 N CA -0.823 51.744 53.050 -0.805 0.000 0.731 80 N CB 2.910 41.163 38.487 -0.390 0.000 1.677 80 N HN -0.124 7.478 8.380 -1.297 0.000 0.631 81 E N -3.180 116.689 120.200 -0.551 0.000 3.383 81 E HA 0.086 4.199 4.350 -0.396 0.000 0.256 81 E C 0.403 176.888 176.600 -0.193 0.000 1.197 81 E CA 1.200 57.383 56.400 -0.361 0.000 1.851 81 E CB 1.444 31.004 29.700 -0.233 0.000 2.128 81 E HN 0.297 8.430 8.360 -0.378 0.000 0.951 82 E N -0.206 119.903 120.200 -0.152 0.000 2.230 82 E HA -0.126 4.178 4.350 -0.077 0.000 0.192 82 E C 1.342 177.887 176.600 -0.091 0.000 0.987 82 E CA 2.805 59.148 56.400 -0.095 0.000 0.841 82 E CB -0.287 29.371 29.700 -0.071 0.000 0.783 82 E HN 0.328 8.590 8.360 -0.164 0.000 0.481 83 T N 1.168 115.653 114.554 -0.115 0.000 2.896 83 T HA -0.077 4.236 4.350 -0.062 0.000 0.263 83 T C 1.539 176.182 174.700 -0.095 0.000 1.050 83 T CA 3.309 65.356 62.100 -0.089 0.000 1.140 83 T CB -0.712 68.103 68.868 -0.088 0.000 0.877 83 T HN 0.226 8.377 8.240 -0.148 0.000 0.457 84 c N 1.218 119.732 118.600 -0.143 0.000 2.508 84 c HA 0.042 4.537 4.570 -0.125 0.000 0.280 84 c C 2.300 176.330 174.090 -0.099 0.000 1.262 84 c CA 3.219 59.465 56.329 -0.138 0.000 1.706 84 c CB -1.145 41.254 42.510 -0.186 0.000 2.078 84 c HN -0.111 8.003 8.230 -0.194 0.000 0.480 85 L N -0.189 120.982 121.223 -0.088 0.000 2.081 85 L HA -0.353 3.960 4.340 -0.045 0.000 0.212 85 L C 1.585 178.432 176.870 -0.039 0.000 1.080 85 L CA 3.389 58.198 54.840 -0.052 0.000 0.754 85 L CB -0.270 41.763 42.059 -0.043 0.000 0.893 85 L HN -0.535 7.628 8.230 -0.111 0.000 0.433 86 V N -0.773 119.117 119.914 -0.041 0.000 2.255 86 V HA -0.617 3.492 4.120 -0.019 0.000 0.247 86 V C 1.728 177.815 176.094 -0.012 0.000 1.051 86 V CA 4.917 67.203 62.300 -0.024 0.000 1.018 86 V CB -0.364 31.445 31.823 -0.023 0.000 0.641 86 V HN -0.657 7.492 8.190 -0.055 0.009 0.445 87 K N -1.371 119.023 120.400 -0.009 0.000 2.281 87 K HA -0.297 4.051 4.320 0.047 0.000 0.203 87 K C 1.931 178.561 176.600 0.050 0.000 1.046 87 K CA 2.973 59.280 56.287 0.034 0.000 0.938 87 K CB -0.472 32.047 32.500 0.031 0.000 0.737 87 K HN -0.615 7.619 8.250 -0.027 0.000 0.458 88 I N -1.918 118.654 120.570 0.003 0.000 2.406 88 I HA -0.310 3.889 4.170 0.048 0.000 0.249 88 I C 1.915 178.006 176.117 -0.043 0.000 1.122 88 I CA 2.489 63.786 61.300 -0.005 0.000 1.431 88 I CB -0.700 37.286 38.000 -0.023 0.000 1.087 88 I HN -0.724 7.293 8.210 -0.020 0.181 0.424 89 I N 0.492 121.047 120.570 -0.026 0.000 2.162 89 I HA -0.313 3.844 4.170 -0.020 0.000 0.238 89 I C 2.123 178.223 176.117 -0.029 0.000 1.076 89 I CA 2.529 63.816 61.300 -0.021 0.000 1.353 89 I CB -1.497 36.498 38.000 -0.008 0.000 1.063 89 I HN -0.311 7.791 8.210 -0.018 0.097 0.408 90 T N -0.401 114.143 114.554 -0.016 0.000 2.977 90 T HA -0.229 4.124 4.350 0.005 0.000 0.271 90 T C 2.155 176.831 174.700 -0.040 0.000 1.105 90 T CA 3.369 65.466 62.100 -0.005 0.000 1.116 90 T CB -0.943 67.934 68.868 0.015 0.000 0.878 90 T HN 0.143 8.377 8.240 -0.009 0.000 0.509 91 G N 0.194 108.922 108.800 -0.120 0.000 2.656 91 G HA2 0.104 3.868 3.960 -0.327 0.000 0.211 91 G HA3 0.104 3.901 3.960 -0.457 -0.111 0.211 91 G C 0.508 175.012 174.900 -0.660 0.000 1.137 91 G CA 0.791 45.640 45.100 -0.419 0.000 0.802 91 G HN -0.565 7.509 8.290 -0.083 0.166 0.527 92 L N 1.189 122.209 121.223 -0.337 0.000 2.341 92 L HA -0.144 4.024 4.340 -0.287 0.000 0.214 92 L C 1.537 178.430 176.870 0.038 0.000 1.115 92 L CA 1.876 56.608 54.840 -0.180 0.000 0.820 92 L CB 0.225 42.232 42.059 -0.086 0.000 0.944 92 L HN -0.419 7.584 8.230 -0.209 0.102 0.452 93 L N -1.572 119.669 121.223 0.030 0.000 1.988 93 L HA -0.453 3.937 4.340 0.083 0.000 0.207 93 L C 1.998 178.955 176.870 0.145 0.000 1.071 93 L CA 3.692 58.580 54.840 0.080 0.000 0.744 93 L CB -0.559 41.529 42.059 0.050 0.000 0.893 93 L HN -0.583 7.610 8.230 -0.021 0.024 0.433 94 E N -1.565 118.743 120.200 0.179 0.000 2.085 94 E HA -0.310 4.136 4.350 0.159 0.000 0.194 94 E C 2.562 179.465 176.600 0.505 0.000 0.994 94 E CA 3.182 59.752 56.400 0.283 0.000 0.801 94 E CB -0.440 29.464 29.700 0.341 0.000 0.743 94 E HN -0.358 8.076 8.360 0.125 0.000 0.453 95 F N -1.823 118.244 119.950 0.195 0.000 2.192 95 F HA -0.314 4.521 4.527 0.513 0.000 0.301 95 F C 2.257 178.262 175.800 0.342 0.000 1.079 95 F CA 2.249 60.446 58.000 0.327 0.000 1.303 95 F CB -0.505 38.538 39.000 0.072 0.000 1.024 95 F HN -0.570 8.089 8.300 0.598 0.000 0.494 96 E N -1.355 119.077 120.200 0.387 0.000 2.058 96 E HA -0.347 4.158 4.350 0.259 0.000 0.194 96 E C 2.620 179.301 176.600 0.136 0.000 0.997 96 E CA 3.331 59.870 56.400 0.232 0.000 0.801 96 E CB -0.804 28.986 29.700 0.150 0.000 0.746 96 E HN -0.745 7.679 8.360 0.350 0.147 0.450 97 V N 0.454 120.394 119.914 0.043 0.000 2.295 97 V HA -0.430 3.663 4.120 -0.044 0.000 0.246 97 V C 1.890 177.900 176.094 -0.140 0.000 1.049 97 V CA 3.529 65.758 62.300 -0.118 0.000 1.024 97 V CB 0.098 31.744 31.823 -0.295 0.000 0.648 97 V HN -0.572 7.576 8.190 0.072 0.085 0.447 98 Y N -2.566 117.763 120.300 0.049 0.000 2.497 98 Y HA -0.328 4.206 4.550 -0.027 0.000 0.292 98 Y C 2.333 178.249 175.900 0.026 0.000 1.137 98 Y CA 3.981 62.072 58.100 -0.015 0.000 1.285 98 Y CB -0.831 37.542 38.460 -0.146 0.000 0.991 98 Y HN -0.703 7.527 8.280 -0.083 0.000 0.556 99 L N -0.999 120.324 121.223 0.166 0.000 2.109 99 L HA -0.394 3.921 4.340 -0.043 0.000 0.207 99 L C 2.025 178.946 176.870 0.086 0.000 1.086 99 L CA 2.602 57.487 54.840 0.076 0.000 0.760 99 L CB -0.457 41.679 42.059 0.130 0.000 0.910 99 L HN -0.104 8.050 8.230 0.195 0.193 0.437 100 E N -1.368 118.893 120.200 0.102 0.000 2.160 100 E HA -0.356 4.030 4.350 0.060 0.000 0.195 100 E C 3.013 179.687 176.600 0.122 0.000 0.991 100 E CA 2.679 59.131 56.400 0.086 0.000 0.810 100 E CB -0.553 29.187 29.700 0.066 0.000 0.742 100 E HN -0.456 7.839 8.360 0.099 0.124 0.466 101 Y N 0.583 120.898 120.300 0.024 0.000 2.114 101 Y HA -0.375 4.202 4.550 0.046 0.000 0.284 101 Y C 1.557 177.530 175.900 0.122 0.000 1.143 101 Y CA 4.011 62.148 58.100 0.062 0.000 1.135 101 Y CB 0.316 38.831 38.460 0.092 0.000 0.980 101 Y HN -0.614 7.708 8.280 0.293 0.134 0.499 102 L N -7.332 114.039 121.223 0.248 0.000 2.611 102 L HA -0.044 4.656 4.340 0.600 0.000 0.229 102 L C -0.001 176.910 176.870 0.069 0.000 1.137 102 L CA 0.194 55.171 54.840 0.229 0.000 0.901 102 L CB -0.622 41.396 42.059 -0.068 0.000 1.098 102 L HN -0.777 7.512 8.230 0.220 0.074 0.456 103 Q N -1.281 118.558 119.800 0.064 0.000 2.242 103 Q HA -0.007 4.330 4.340 -0.006 0.000 0.246 103 Q C -0.696 175.331 176.000 0.044 0.000 0.883 103 Q CA 0.442 56.262 55.803 0.028 0.000 0.984 103 Q CB 0.139 28.892 28.738 0.025 0.000 1.096 103 Q HN -0.344 7.754 8.270 0.082 0.222 0.452 104 N N -2.422 116.329 118.700 0.085 0.000 2.476 104 N HA -0.087 4.683 4.740 0.050 0.000 0.327 104 N C 0.195 175.734 175.510 0.048 0.000 0.880 104 N CA 1.871 54.950 53.050 0.049 0.000 1.291 104 N CB 0.265 38.753 38.487 0.002 0.000 2.379 104 N HN -0.168 8.214 8.380 0.161 0.095 1.159 105 R N -0.021 120.503 120.500 0.039 0.000 2.200 105 R HA -0.235 4.013 4.340 -0.153 0.000 0.234 105 R C 0.609 176.823 176.300 -0.143 0.000 1.127 105 R CA 1.288 57.324 56.100 -0.107 0.000 0.989 105 R CB -0.074 30.087 30.300 -0.231 0.000 0.869 105 R HN -0.645 7.660 8.270 0.059 0.000 0.459 106 F N -1.755 118.154 119.950 -0.069 0.000 2.626 106 F HA 0.081 4.579 4.527 -0.048 0.000 0.353 106 F C -0.945 174.831 175.800 -0.041 0.000 1.230 106 F CA -1.567 56.403 58.000 -0.050 0.000 1.298 106 F CB -1.764 37.211 39.000 -0.043 0.000 1.670 106 F HN -0.214 8.360 8.300 0.521 0.039 0.633 107 E N 0.737 120.958 120.200 0.034 0.000 2.409 107 E HA -0.261 4.111 4.350 0.037 0.000 0.198 107 E C 0.550 177.168 176.600 0.031 0.000 1.024 107 E CA 2.162 58.575 56.400 0.023 0.000 0.861 107 E CB -0.326 29.363 29.700 -0.018 0.000 0.788 107 E HN -0.474 7.811 8.360 -0.049 0.046 0.521 108 S N -0.253 115.471 115.700 0.041 0.000 2.404 108 S HA -0.138 4.345 4.470 0.022 0.000 0.223 108 S C 1.286 175.927 174.600 0.068 0.000 1.040 108 S CA 1.604 59.827 58.200 0.039 0.000 0.957 108 S CB 0.288 63.502 63.200 0.024 0.000 0.826 108 S HN -0.000 8.275 8.310 0.040 0.059 0.491 109 S N 0.454 116.231 115.700 0.128 0.000 2.526 109 S HA 0.167 4.674 4.470 0.062 0.000 0.245 109 S C 0.598 175.253 174.600 0.092 0.000 1.103 109 S CA -2.060 56.203 58.200 0.104 0.000 1.095 109 S CB -0.728 62.547 63.200 0.125 0.000 0.826 109 S HN -0.221 8.203 8.310 0.190 0.000 0.468 110 E N 2.544 122.798 120.200 0.091 0.000 2.147 110 E HA -0.487 3.989 4.350 0.105 -0.063 0.199 110 E C 1.474 178.087 176.600 0.022 0.000 1.005 110 E CA 3.540 59.981 56.400 0.068 0.000 0.810 110 E CB -0.047 29.683 29.700 0.049 0.000 0.736 110 E HN 0.193 8.527 8.360 0.084 0.077 0.460 111 E N -2.094 118.116 120.200 0.016 0.000 2.051 111 E HA -0.340 4.014 4.350 0.007 0.000 0.192 111 E C 2.453 179.043 176.600 -0.017 0.000 0.991 111 E CA 3.057 59.459 56.400 0.004 0.000 0.799 111 E CB -0.515 29.192 29.700 0.010 0.000 0.748 111 E HN 0.311 8.671 8.360 0.024 0.015 0.449 112 Q N -1.663 118.116 119.800 -0.034 0.000 2.135 112 Q HA -0.307 4.003 4.340 -0.050 0.000 0.204 112 Q C 2.449 178.362 176.000 -0.145 0.000 0.981 112 Q CA 2.582 58.339 55.803 -0.078 0.000 0.856 112 Q CB -0.444 28.238 28.738 -0.092 0.000 0.902 112 Q HN -0.172 8.088 8.270 -0.018 0.000 0.425 113 A N -0.754 121.949 122.820 -0.194 0.000 1.902 113 A HA -0.313 3.742 4.320 -0.443 0.000 0.217 113 A C 2.144 179.649 177.584 -0.132 0.000 1.181 113 A CA 2.982 54.851 52.037 -0.280 0.000 0.623 113 A CB -0.721 18.139 19.000 -0.232 0.000 0.818 113 A HN -0.052 8.007 8.150 -0.137 0.009 0.443 114 R N -2.317 118.147 120.500 -0.060 0.000 2.235 114 R HA -0.219 4.112 4.340 -0.014 0.000 0.213 114 R C 1.994 178.294 176.300 0.001 0.000 1.059 114 R CA 2.622 58.711 56.100 -0.018 0.000 0.997 114 R CB 0.036 30.336 30.300 0.000 0.000 0.884 114 R HN -0.287 7.857 8.270 -0.051 0.095 0.462 115 A N -0.366 122.454 122.820 -0.000 0.000 2.021 115 A HA -0.051 4.314 4.320 0.075 0.000 0.216 115 A C 1.795 179.423 177.584 0.073 0.000 1.163 115 A CA 2.738 54.809 52.037 0.057 0.000 0.676 115 A CB -0.587 18.454 19.000 0.068 0.000 0.818 115 A HN -0.232 7.723 8.150 -0.030 0.177 0.453 116 V N -0.220 119.698 119.914 0.008 0.000 2.535 116 V HA -0.343 3.835 4.120 0.096 0.000 0.246 116 V C 1.299 177.439 176.094 0.076 0.000 1.045 116 V CA 2.704 65.024 62.300 0.033 0.000 1.058 116 V CB 0.294 32.070 31.823 -0.079 0.000 0.689 116 V HN -0.501 7.658 8.190 -0.051 0.000 0.461 117 Q N -0.327 119.490 119.800 0.029 0.000 2.083 117 Q HA -0.252 4.162 4.340 0.124 0.000 0.198 117 Q C 2.281 178.331 176.000 0.082 0.000 0.969 117 Q CA 3.117 58.962 55.803 0.070 0.000 0.838 117 Q CB 0.057 28.813 28.738 0.030 0.000 0.900 117 Q HN -0.573 7.685 8.270 -0.019 0.000 0.436 118 M N -1.019 118.614 119.600 0.056 0.000 2.115 118 M HA -0.437 4.070 4.480 0.046 0.000 0.258 118 M C 2.080 178.407 176.300 0.046 0.000 1.071 118 M CA 3.159 58.486 55.300 0.046 0.000 1.100 118 M CB -1.157 31.460 32.600 0.028 0.000 1.292 118 M HN -0.358 7.956 8.290 0.041 0.000 0.415 119 S N -1.350 114.378 115.700 0.048 0.000 2.368 119 S HA -0.276 4.172 4.470 -0.038 0.000 0.225 119 S C 2.219 176.856 174.600 0.062 0.000 1.030 119 S CA 3.641 61.855 58.200 0.023 0.000 0.999 119 S CB -0.319 62.915 63.200 0.058 0.000 0.844 119 S HN -0.499 7.850 8.310 0.065 0.000 0.459 120 T N 2.170 116.800 114.554 0.126 0.000 2.897 120 T HA -0.311 4.128 4.350 0.148 0.000 0.271 120 T C 1.682 176.461 174.700 0.132 0.000 1.084 120 T CA 4.366 66.570 62.100 0.173 0.000 1.123 120 T CB -0.317 68.748 68.868 0.329 0.000 0.865 120 T HN -0.297 8.027 8.240 0.140 0.000 0.496 121 K N 0.202 120.668 120.400 0.110 0.000 2.211 121 K HA -0.037 4.348 4.320 0.108 0.000 0.201 121 K C 1.487 178.146 176.600 0.100 0.000 1.052 121 K CA 2.579 58.927 56.287 0.100 0.000 0.973 121 K CB -0.166 32.387 32.500 0.089 0.000 0.766 121 K HN -0.536 7.602 8.250 0.100 0.172 0.466 122 V N 0.317 120.274 119.914 0.073 0.000 2.568 122 V HA -0.333 3.900 4.120 0.187 0.000 0.253 122 V C 1.725 177.884 176.094 0.109 0.000 1.072 122 V CA 3.483 65.829 62.300 0.076 0.000 1.084 122 V CB -0.825 30.934 31.823 -0.107 0.000 0.676 122 V HN -0.820 7.292 8.190 0.051 0.109 0.469 123 L N -1.437 119.823 121.223 0.063 0.000 2.179 123 L HA -0.178 4.210 4.340 0.080 0.000 0.208 123 L C 2.467 179.402 176.870 0.109 0.000 1.096 123 L CA 2.789 57.674 54.840 0.074 0.000 0.779 123 L CB -1.403 40.677 42.059 0.034 0.000 0.922 123 L HN -0.520 7.606 8.230 0.052 0.135 0.443 124 I N -1.329 119.300 120.570 0.098 0.000 2.286 124 I HA -0.592 3.611 4.170 0.054 0.000 0.248 124 I C 2.380 178.552 176.117 0.092 0.000 1.115 124 I CA 3.912 65.259 61.300 0.079 0.000 1.392 124 I CB -0.559 37.485 38.000 0.073 0.000 1.065 124 I HN -0.840 7.294 8.210 0.096 0.134 0.418 125 Q N -0.401 119.482 119.800 0.138 0.000 2.036 125 Q HA -0.287 4.083 4.340 0.050 0.000 0.195 125 Q C 2.352 178.414 176.000 0.102 0.000 0.971 125 Q CA 3.139 59.004 55.803 0.105 0.000 0.826 125 Q CB 0.471 29.280 28.738 0.119 0.000 0.896 125 Q HN -0.458 7.908 8.270 0.172 0.008 0.449 126 F N -0.834 119.116 119.950 0.001 0.000 2.225 126 F HA -0.335 4.190 4.527 -0.003 0.000 0.302 126 F C 2.444 178.242 175.800 -0.003 0.000 1.068 126 F CA 4.030 62.028 58.000 -0.002 0.000 1.327 126 F CB -0.292 38.706 39.000 -0.003 0.000 1.043 126 F HN -0.293 8.379 8.300 0.620 0.000 0.506 127 L N -2.146 119.175 121.223 0.164 0.000 2.127 127 L HA -0.375 4.015 4.340 0.084 0.000 0.203 127 L C 1.777 178.669 176.870 0.036 0.000 1.080 127 L CA 3.061 57.950 54.840 0.083 0.000 0.768 127 L CB -0.500 41.596 42.059 0.061 0.000 0.924 127 L HN -0.360 7.937 8.230 0.183 0.042 0.444 128 Q N -0.824 118.991 119.800 0.026 0.000 2.045 128 Q HA -0.357 4.107 4.340 0.003 -0.122 0.206 128 Q C 2.495 178.485 176.000 -0.017 0.000 0.991 128 Q CA 3.234 59.038 55.803 0.002 0.000 0.851 128 Q CB -0.317 28.420 28.738 -0.002 0.000 0.911 128 Q HN -0.429 7.791 8.270 0.044 0.077 0.418 129 K N -4.465 115.911 120.400 -0.041 0.000 2.137 129 K HA -0.102 4.189 4.320 -0.049 0.000 0.202 129 K C 1.313 177.888 176.600 -0.041 0.000 1.052 129 K CA 2.417 58.668 56.287 -0.061 0.000 0.961 129 K CB 0.217 32.647 32.500 -0.118 0.000 0.741 129 K HN -0.586 7.634 8.250 -0.050 0.000 0.452 130 K N -1.647 118.739 120.400 -0.023 0.000 2.525 130 K HA -0.117 4.199 4.320 -0.006 0.000 0.192 130 K C 0.369 176.975 176.600 0.010 0.000 1.029 130 K CA 0.584 56.874 56.287 0.005 0.000 1.029 130 K CB -0.016 32.514 32.500 0.050 0.000 0.814 130 K HN -0.518 7.720 8.250 -0.021 0.000 0.503 131 A N -0.098 122.724 122.820 0.003 0.000 2.988 131 A HA 0.146 4.469 4.320 0.004 0.000 0.288 131 A C -1.932 175.648 177.584 -0.007 0.000 1.385 131 A CA -1.443 50.594 52.037 0.001 0.000 1.001 131 A CB -0.445 18.556 19.000 0.000 0.000 1.071 131 A HN -0.479 7.587 8.150 -0.002 0.083 0.608 132 K N -0.903 119.493 120.400 -0.008 0.000 2.586 132 K HA -0.324 3.988 4.320 -0.013 0.000 0.280 132 K C 0.448 177.041 176.600 -0.011 0.000 0.972 132 K CA 0.901 57.181 56.287 -0.011 0.000 1.040 132 K CB -0.324 32.171 32.500 -0.010 0.000 0.870 132 K HN -1.030 7.124 8.250 -0.006 0.093 0.497 133 N N -0.673 118.020 118.700 -0.012 0.000 2.754 133 N HA -0.417 4.316 4.740 -0.012 0.000 0.248 133 N C -1.745 173.757 175.510 -0.014 0.000 1.093 133 N CA 1.002 54.045 53.050 -0.012 0.000 0.699 133 N CB -0.373 38.107 38.487 -0.012 0.000 1.016 133 N HN 0.425 8.798 8.380 -0.012 0.000 0.552 134 L N -3.680 117.535 121.223 -0.013 0.000 3.075 134 L HA -0.031 4.300 4.340 -0.014 0.000 0.310 134 L C -2.153 174.710 176.870 -0.011 0.000 0.853 134 L CA 0.129 54.960 54.840 -0.014 0.000 1.081 134 L CB 1.476 43.525 42.059 -0.017 0.000 1.683 134 L HN -0.849 7.364 8.230 -0.012 0.009 0.354 135 D N -2.736 117.659 120.400 -0.010 0.000 9.948 135 D HA -0.274 4.363 4.640 -0.005 0.000 0.354 135 D C -0.879 175.418 176.300 -0.005 0.000 2.964 135 D CA 0.911 54.907 54.000 -0.006 0.000 2.324 135 D CB 0.057 40.854 40.800 -0.005 0.000 1.175 135 D HN -0.028 8.334 8.370 -0.012 0.000 1.063 136 A N -2.095 120.723 122.820 -0.002 0.000 3.009 136 A HA -0.278 4.042 4.320 0.001 0.000 0.264 136 A C -0.081 177.504 177.584 0.001 0.000 1.408 136 A CA 1.440 53.476 52.037 -0.001 0.000 0.789 136 A CB -0.996 18.002 19.000 -0.004 0.000 1.040 136 A HN 0.481 8.630 8.150 -0.001 0.000 0.576 137 I N -2.101 118.470 120.570 0.002 0.000 3.334 137 I HA -0.248 3.924 4.170 0.002 0.000 0.282 137 I C 0.196 176.318 176.117 0.008 0.000 1.313 137 I CA 0.993 62.296 61.300 0.004 0.000 1.396 137 I CB -0.832 37.170 38.000 0.003 0.000 1.054 137 I HN -0.100 8.099 8.210 0.002 0.011 0.495 138 T N -3.264 111.295 114.554 0.008 0.000 0.606 138 T HA -0.374 3.982 4.350 0.011 0.000 0.774 138 T C -0.684 174.026 174.700 0.016 0.000 0.992 138 T CA 0.779 62.886 62.100 0.011 0.000 4.076 138 T CB -0.539 68.335 68.868 0.010 0.000 2.303 138 T HN -0.243 7.918 8.240 0.007 0.083 0.398 139 T N 3.339 117.904 114.554 0.018 0.000 3.187 139 T HA 0.292 4.659 4.350 0.027 0.000 0.328 139 T C -2.347 172.368 174.700 0.025 0.000 0.951 139 T CA -2.965 59.150 62.100 0.024 0.000 1.049 139 T CB 1.013 69.896 68.868 0.025 0.000 1.015 139 T HN -0.058 8.191 8.240 0.016 0.000 0.461 140 P HA 0.149 4.584 4.420 0.024 0.000 0.280 140 P C -0.998 176.322 177.300 0.033 0.000 1.244 140 P CA -0.254 62.864 63.100 0.030 0.000 0.784 140 P CB 0.595 32.315 31.700 0.034 0.000 0.913 141 D N 0.263 120.680 120.400 0.027 0.000 2.737 141 D HA -0.199 4.454 4.640 0.021 0.000 0.243 141 D C -1.278 175.032 176.300 0.016 0.000 1.109 141 D CA 0.727 54.742 54.000 0.025 0.000 0.702 141 D CB 0.026 40.847 40.800 0.036 0.000 1.068 141 D HN 0.191 8.575 8.370 0.024 0.000 0.432 142 P HA -0.078 4.347 4.420 0.007 0.000 0.211 142 P C 1.190 178.491 177.300 0.002 0.000 1.183 142 P CA 1.625 64.730 63.100 0.008 0.000 0.901 142 P CB 0.979 32.686 31.700 0.011 0.000 0.762 143 T N -2.041 112.516 114.554 0.005 0.000 2.833 143 T HA -0.272 4.078 4.350 0.002 0.000 0.269 143 T C 1.521 176.221 174.700 0.001 0.000 1.054 143 T CA 3.398 65.500 62.100 0.003 0.000 1.135 143 T CB -1.156 67.715 68.868 0.006 0.000 0.869 143 T HN 0.451 8.695 8.240 0.007 0.000 0.466 144 T N 3.093 117.649 114.554 0.004 0.000 2.867 144 T HA -0.275 4.078 4.350 0.005 0.000 0.268 144 T C 1.700 176.396 174.700 -0.007 0.000 1.057 144 T CA 4.275 66.378 62.100 0.004 0.000 1.136 144 T CB -0.660 68.215 68.868 0.011 0.000 0.874 144 T HN 0.030 8.259 8.240 0.007 0.015 0.466 145 N N 0.236 118.927 118.700 -0.016 0.000 2.381 145 N HA -0.298 4.403 4.740 -0.065 0.000 0.182 145 N C 1.125 176.602 175.510 -0.054 0.000 1.025 145 N CA 3.016 56.035 53.050 -0.052 0.000 0.888 145 N CB 0.029 38.480 38.487 -0.060 0.000 0.965 145 N HN -0.674 7.470 8.380 -0.008 0.232 0.438 146 A N -1.364 121.440 122.820 -0.026 0.000 1.933 146 A HA -0.189 4.120 4.320 -0.018 0.000 0.218 146 A C 1.999 179.579 177.584 -0.008 0.000 1.175 146 A CA 2.947 54.975 52.037 -0.015 0.000 0.628 146 A CB -0.711 18.287 19.000 -0.004 0.000 0.814 146 A HN -0.408 7.564 8.150 -0.016 0.168 0.444 147 S N -1.768 113.928 115.700 -0.006 0.000 2.425 147 S HA -0.129 4.347 4.470 0.010 0.000 0.225 147 S C 1.643 176.245 174.600 0.002 0.000 1.024 147 S CA 2.771 60.974 58.200 0.004 0.000 0.951 147 S CB 0.162 63.367 63.200 0.008 0.000 0.796 147 S HN -0.670 7.517 8.310 -0.007 0.118 0.498 148 L N 1.668 122.880 121.223 -0.019 0.000 2.191 148 L HA -0.199 4.138 4.340 -0.004 0.000 0.212 148 L C 0.932 177.771 176.870 -0.052 0.000 1.103 148 L CA 2.695 57.514 54.840 -0.035 0.000 0.769 148 L CB -0.222 41.796 42.059 -0.068 0.000 0.908 148 L HN -0.370 7.757 8.230 -0.025 0.088 0.438 149 L N -2.185 119.013 121.223 -0.040 0.000 2.249 149 L HA 0.056 4.419 4.340 0.038 0.000 0.207 149 L C 1.534 178.463 176.870 0.099 0.000 1.090 149 L CA 2.808 57.666 54.840 0.031 0.000 0.802 149 L CB -0.427 41.642 42.059 0.017 0.000 0.947 149 L HN -0.254 7.810 8.230 -0.041 0.142 0.453 150 T N -1.009 113.577 114.554 0.052 0.000 3.148 150 T HA -0.135 4.253 4.350 0.064 0.000 0.253 150 T C 0.553 175.290 174.700 0.061 0.000 1.134 150 T CA 2.182 64.315 62.100 0.054 0.000 1.051 150 T CB -0.346 68.540 68.868 0.030 0.000 0.959 150 T HN -0.534 7.618 8.240 0.026 0.103 0.525 151 K N 0.697 121.135 120.400 0.063 0.000 2.329 151 K HA 0.036 4.390 4.320 0.056 0.000 0.198 151 K C 0.949 177.601 176.600 0.086 0.000 1.085 151 K CA 1.225 57.548 56.287 0.060 0.000 0.961 151 K CB 0.803 33.327 32.500 0.039 0.000 0.971 151 K HN -0.110 8.042 8.250 0.056 0.131 0.502 152 L N -1.481 119.799 121.223 0.094 0.000 2.083 152 L HA -0.313 4.068 4.340 0.068 0.000 0.209 152 L C 2.946 179.985 176.870 0.282 0.000 1.083 152 L CA 3.186 58.089 54.840 0.105 0.000 0.752 152 L CB -0.002 41.956 42.059 -0.168 0.000 0.899 152 L HN -0.197 8.077 8.230 0.074 0.000 0.433 153 Q N -2.335 117.656 119.800 0.319 0.000 2.398 153 Q HA -0.200 4.289 4.340 0.248 0.000 0.204 153 Q C 0.764 176.832 176.000 0.114 0.000 0.932 153 Q CA 2.245 58.177 55.803 0.216 0.000 0.916 153 Q CB 0.275 29.082 28.738 0.115 0.000 1.024 153 Q HN -0.785 7.653 8.270 0.294 0.009 0.504 154 A N -2.580 120.300 122.820 0.101 0.000 2.195 154 A HA -0.031 4.321 4.320 0.053 0.000 0.210 154 A C 0.414 178.039 177.584 0.067 0.000 1.165 154 A CA 0.231 52.307 52.037 0.066 0.000 0.806 154 A CB -0.213 18.818 19.000 0.052 0.000 0.847 154 A HN -0.098 7.947 8.150 0.114 0.174 0.482 155 Q N -0.860 118.991 119.800 0.085 0.000 2.870 155 Q HA -0.168 4.211 4.340 0.066 0.000 0.193 155 Q C -0.836 175.215 176.000 0.086 0.000 1.148 155 Q CA 0.468 56.321 55.803 0.082 0.000 1.212 155 Q CB 0.574 29.371 28.738 0.098 0.000 1.290 155 Q HN -0.447 7.845 8.270 0.104 0.041 0.686 156 N N -1.119 117.639 118.700 0.096 0.000 2.347 156 N HA -0.100 4.688 4.740 0.081 0.000 0.253 156 N C 1.049 176.638 175.510 0.132 0.000 1.274 156 N CA 0.670 53.783 53.050 0.106 0.000 0.941 156 N CB 0.691 39.248 38.487 0.115 0.000 1.200 156 N HN -0.084 8.354 8.380 0.097 0.000 0.514 157 Q N -0.123 119.749 119.800 0.120 0.000 2.234 157 Q HA -0.304 4.157 4.340 0.063 -0.083 0.206 157 Q C 1.499 177.572 176.000 0.120 0.000 0.980 157 Q CA 4.097 59.955 55.803 0.092 0.000 0.869 157 Q CB -0.043 28.733 28.738 0.063 0.000 0.912 157 Q HN 0.631 8.967 8.270 0.109 0.000 0.436 158 W N -1.139 120.164 121.300 0.006 0.000 2.381 158 W HA -0.258 4.400 4.660 -0.005 0.000 0.323 158 W C 1.203 177.727 176.519 0.009 0.000 1.194 158 W CA 3.120 60.466 57.345 0.001 0.000 1.296 158 W CB -0.807 28.651 29.460 -0.003 0.000 1.175 158 W HN -0.134 8.216 8.180 0.331 0.029 0.465 159 L N -3.176 118.294 121.223 0.411 0.000 2.353 159 L HA -0.424 4.103 4.340 0.313 0.000 0.220 159 L C 2.360 179.327 176.870 0.162 0.000 1.133 159 L CA 2.556 57.554 54.840 0.264 0.000 0.798 159 L CB -0.526 41.642 42.059 0.182 0.000 0.922 159 L HN -0.235 8.237 8.230 0.403 0.000 0.445 160 Q N -1.071 118.816 119.800 0.145 0.000 2.137 160 Q HA -0.262 4.199 4.340 0.201 0.000 0.198 160 Q C 1.979 178.042 176.000 0.105 0.000 0.960 160 Q CA 3.083 58.973 55.803 0.145 0.000 0.847 160 Q CB 0.092 28.898 28.738 0.113 0.000 0.915 160 Q HN -0.258 7.950 8.270 0.155 0.156 0.448 161 D N -0.746 119.664 120.400 0.018 0.000 2.277 161 D HA -0.114 4.511 4.640 -0.025 0.000 0.208 161 D C 1.835 178.121 176.300 -0.023 0.000 0.962 161 D CA 2.532 56.503 54.000 -0.048 0.000 0.865 161 D CB 0.520 41.217 40.800 -0.171 0.000 0.939 161 D HN -0.461 7.818 8.370 0.007 0.094 0.510 162 M N -2.649 116.950 119.600 -0.002 0.000 2.334 162 M HA 0.079 4.616 4.480 -0.005 -0.060 0.266 162 M C 1.258 177.615 176.300 0.095 0.000 1.082 162 M CA 2.961 58.281 55.300 0.032 0.000 1.141 162 M CB -0.035 32.599 32.600 0.056 0.000 1.380 162 M HN -0.598 7.571 8.290 0.018 0.132 0.440 163 T N 3.432 118.037 114.554 0.084 0.000 2.580 163 T HA -0.441 3.884 4.350 -0.043 0.000 0.265 163 T C 1.959 176.694 174.700 0.058 0.000 1.063 163 T CA 5.487 67.595 62.100 0.013 0.000 1.170 163 T CB -0.698 68.141 68.868 -0.049 0.000 0.863 163 T HN -0.369 7.930 8.240 0.098 0.000 0.418 164 T N 2.060 116.732 114.554 0.196 0.000 2.699 164 T HA -0.392 4.125 4.350 0.278 0.000 0.268 164 T C 0.949 175.728 174.700 0.132 0.000 1.036 164 T CA 4.837 67.071 62.100 0.225 0.000 1.147 164 T CB -0.489 68.508 68.868 0.215 0.000 0.862 164 T HN -0.505 7.886 8.240 0.251 0.000 0.446 165 H N 3.194 122.285 119.070 0.036 0.000 2.325 165 H HA -0.326 4.247 4.556 0.028 0.000 0.296 165 H C 1.791 177.112 175.328 -0.011 0.000 1.053 165 H CA 3.418 59.473 56.048 0.012 0.000 1.204 165 H CB 0.157 29.915 29.762 -0.007 0.000 1.383 165 H HN -0.880 7.526 8.280 0.214 0.003 0.532 166 L N -0.796 120.511 121.223 0.140 0.000 2.064 166 L HA -0.365 3.985 4.340 0.017 0.000 0.216 166 L C 2.153 178.935 176.870 -0.147 0.000 1.077 166 L CA 2.784 57.634 54.840 0.016 0.000 0.766 166 L CB -0.938 41.153 42.059 0.053 0.000 0.890 166 L HN -0.426 8.188 8.230 0.376 -0.158 0.435 167 I N -2.512 117.948 120.570 -0.184 0.000 2.163 167 I HA -0.587 3.336 4.170 -0.411 0.000 0.243 167 I C 1.790 177.791 176.117 -0.193 0.000 1.085 167 I CA 4.299 65.429 61.300 -0.283 0.000 1.347 167 I CB -0.388 37.453 38.000 -0.265 0.000 1.044 167 I HN -0.392 7.735 8.210 -0.124 0.009 0.408 168 L N -2.524 118.590 121.223 -0.183 0.000 2.265 168 L HA -0.343 3.898 4.340 -0.165 0.000 0.215 168 L C 2.108 178.939 176.870 -0.066 0.000 1.117 168 L CA 3.299 58.055 54.840 -0.141 0.000 0.782 168 L CB -0.843 41.133 42.059 -0.139 0.000 0.914 168 L HN -0.444 7.617 8.230 -0.162 0.072 0.441 169 R N -1.134 119.282 120.500 -0.140 0.000 2.115 169 R HA -0.279 4.018 4.340 -0.072 0.000 0.226 169 R C 2.402 178.741 176.300 0.065 0.000 1.100 169 R CA 3.327 59.381 56.100 -0.077 0.000 0.980 169 R CB -0.502 29.721 30.300 -0.128 0.000 0.875 169 R HN -0.824 7.154 8.270 -0.213 0.164 0.445 170 S N 0.146 115.896 115.700 0.084 0.000 2.362 170 S HA -0.163 4.473 4.470 0.277 0.000 0.221 170 S C 2.098 176.906 174.600 0.347 0.000 1.032 170 S CA 3.635 61.962 58.200 0.211 0.000 0.973 170 S CB -0.294 62.905 63.200 -0.003 0.000 0.849 170 S HN -0.415 7.770 8.310 -0.000 0.125 0.465 171 F N 0.858 120.845 119.950 0.061 0.000 2.091 171 F HA -0.432 4.296 4.527 0.335 0.000 0.299 171 F C 2.245 178.134 175.800 0.150 0.000 1.103 171 F CA 3.471 61.567 58.000 0.161 0.000 1.228 171 F CB -0.193 38.829 39.000 0.038 0.000 0.984 171 F HN -0.328 8.296 8.300 0.540 0.000 0.477 172 K N -1.643 118.915 120.400 0.262 0.000 1.978 172 K HA -0.456 3.947 4.320 0.139 0.000 0.214 172 K C 2.222 178.907 176.600 0.141 0.000 1.049 172 K CA 3.573 59.952 56.287 0.153 0.000 0.939 172 K CB -0.162 32.393 32.500 0.091 0.000 0.721 172 K HN -0.401 7.999 8.250 0.249 0.000 0.441 173 E N -1.149 119.144 120.200 0.155 0.000 2.004 173 E HA -0.218 4.194 4.350 0.103 0.000 0.192 173 E C 2.182 178.879 176.600 0.161 0.000 0.987 173 E CA 3.103 59.589 56.400 0.143 0.000 0.822 173 E CB -0.050 29.743 29.700 0.155 0.000 0.779 173 E HN -0.771 7.683 8.360 0.157 0.000 0.458 174 F N 0.142 120.148 119.950 0.093 0.000 2.050 174 F HA -0.423 4.140 4.527 0.059 0.000 0.294 174 F C 2.231 178.009 175.800 -0.037 0.000 1.113 174 F CA 3.655 61.691 58.000 0.061 0.000 1.225 174 F CB -0.158 38.951 39.000 0.181 0.000 0.953 174 F HN -0.373 8.105 8.300 0.386 0.054 0.501 175 L N -3.255 118.132 121.223 0.274 0.000 2.046 175 L HA -0.489 3.907 4.340 0.094 0.000 0.208 175 L C 2.127 179.008 176.870 0.017 0.000 1.077 175 L CA 3.346 58.245 54.840 0.098 0.000 0.747 175 L CB -0.564 41.530 42.059 0.057 0.000 0.896 175 L HN -0.687 7.732 8.230 0.316 0.000 0.432 176 Q N -1.320 118.497 119.800 0.029 0.000 2.062 176 Q HA -0.441 3.896 4.340 -0.005 0.000 0.209 176 Q C 2.526 178.475 176.000 -0.085 0.000 0.996 176 Q CA 3.594 59.390 55.803 -0.012 0.000 0.859 176 Q CB -0.414 28.332 28.738 0.013 0.000 0.920 176 Q HN -0.481 7.757 8.270 0.078 0.079 0.415 177 S N -1.484 114.125 115.700 -0.152 0.000 2.400 177 S HA -0.373 3.919 4.470 -0.298 0.000 0.232 177 S C 1.868 176.321 174.600 -0.245 0.000 1.025 177 S CA 3.165 61.187 58.200 -0.297 0.000 0.993 177 S CB -0.501 62.398 63.200 -0.500 0.000 0.808 177 S HN -0.271 7.966 8.310 -0.122 0.000 0.478 178 S N 2.142 117.727 115.700 -0.193 0.000 2.383 178 S HA -0.317 4.066 4.470 -0.145 0.000 0.229 178 S C 1.926 176.480 174.600 -0.077 0.000 1.030 178 S CA 3.008 61.132 58.200 -0.126 0.000 1.002 178 S CB -0.174 62.982 63.200 -0.074 0.000 0.829 178 S HN -0.600 7.480 8.310 -0.180 0.122 0.467 179 L N 1.153 122.333 121.223 -0.070 0.000 2.044 179 L HA -0.269 4.084 4.340 -0.035 -0.035 0.205 179 L C 2.005 178.831 176.870 -0.073 0.000 1.075 179 L CA 3.362 58.170 54.840 -0.052 0.000 0.747 179 L CB -0.027 42.008 42.059 -0.039 0.000 0.903 179 L HN -0.513 7.549 8.230 -0.074 0.123 0.435 180 R N -2.506 117.928 120.500 -0.110 0.000 2.280 180 R HA -0.313 3.944 4.340 -0.139 0.000 0.207 180 R C 2.183 178.379 176.300 -0.173 0.000 1.043 180 R CA 2.935 58.942 56.100 -0.154 0.000 1.006 180 R CB -0.389 29.799 30.300 -0.187 0.000 0.885 180 R HN -0.535 7.664 8.270 -0.118 0.000 0.467 181 A N 0.408 123.183 122.820 -0.075 0.000 1.911 181 A HA -0.100 4.394 4.320 0.290 0.000 0.212 181 A C 1.136 178.811 177.584 0.150 0.000 1.189 181 A CA 2.822 54.941 52.037 0.135 0.000 0.639 181 A CB -0.194 18.863 19.000 0.094 0.000 0.839 181 A HN -0.099 7.821 8.150 -0.089 0.177 0.449 182 L N -1.890 119.359 121.223 0.043 0.000 2.291 182 L HA -0.227 4.155 4.340 0.070 0.000 0.214 182 L C 1.784 178.668 176.870 0.023 0.000 1.120 182 L CA 2.739 57.604 54.840 0.042 0.000 0.799 182 L CB 0.028 42.097 42.059 0.016 0.000 0.925 182 L HN -0.407 7.823 8.230 0.000 0.000 0.446 183 R N -2.800 117.687 120.500 -0.022 0.000 2.127 183 R HA -0.217 4.108 4.340 -0.026 0.000 0.217 183 R C 1.817 178.070 176.300 -0.079 0.000 1.074 183 R CA 2.307 58.378 56.100 -0.048 0.000 0.991 183 R CB 0.133 30.389 30.300 -0.072 0.000 0.895 183 R HN -0.590 7.626 8.270 -0.040 0.030 0.450 184 Q N -2.729 116.975 119.800 -0.160 0.000 2.245 184 Q HA -0.156 4.035 4.340 -0.249 0.000 0.201 184 Q C 0.689 176.696 176.000 0.012 0.000 0.955 184 Q CA 0.934 56.555 55.803 -0.304 0.000 0.870 184 Q CB 0.582 28.677 28.738 -1.071 0.000 0.945 184 Q HN -0.601 7.570 8.270 -0.165 0.000 0.461 185 M N 0.000 119.724 119.600 0.206 0.000 2.572 185 M HA 0.000 4.713 4.480 0.388 0.000 0.227 185 M CA 0.000 55.449 55.300 0.249 0.000 0.988 185 M CB 0.000 32.697 32.600 0.162 0.000 1.302 185 M HN 0.000 8.369 8.290 0.174 0.026 0.411