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 1tqg_1_A DATA FIRST_RESID 0 DATA SEQUENCE GSHMEYLGVF VDETKEYLQN LNDTLLELEK NPEDMELINE AFRALHTLKG DATA SEQUENCE MAGTMGFSSM AKLCHTLENI LDKARNSEIK ITSDLLDKIF AGVDMITRMV DATA SEQUENCE DKIVS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.972 3.960 0.021 0.000 0.244 0 G C 0.000 174.773 174.900 -0.212 0.000 0.946 0 G CA 0.000 45.014 45.100 -0.143 0.000 0.502 1 S N 2.510 117.942 115.700 -0.446 0.000 2.634 1 S HA 0.445 4.864 4.470 -0.086 0.000 0.296 1 S C 0.044 174.490 174.600 -0.256 0.000 1.104 1 S CA -0.817 57.251 58.200 -0.221 0.000 0.920 1 S CB 3.274 66.395 63.200 -0.131 0.000 1.111 1 S HN -0.173 7.886 8.310 -0.666 -0.149 0.493 2 H N 2.505 121.526 119.070 -0.082 0.000 2.352 2 H HA -0.407 4.217 4.556 0.114 0.000 0.299 2 H C 1.644 176.965 175.328 -0.012 0.000 1.097 2 H CA 4.624 60.682 56.048 0.017 0.000 1.311 2 H CB -0.020 29.767 29.762 0.042 0.000 1.377 2 H HN 0.496 8.857 8.280 0.135 0.000 0.504 3 M N -2.731 116.789 119.600 -0.134 0.000 2.159 3 M HA -0.279 4.065 4.480 -0.227 0.000 0.263 3 M C 2.382 178.582 176.300 -0.166 0.000 1.063 3 M CA 2.050 57.251 55.300 -0.164 0.000 1.110 3 M CB -1.500 31.062 32.600 -0.063 0.000 1.374 3 M HN -0.017 8.256 8.290 -0.029 0.000 0.411 4 E N 0.825 120.889 120.200 -0.226 0.000 2.058 4 E HA -0.387 3.878 4.350 -0.142 0.000 0.194 4 E C 2.578 179.094 176.600 -0.140 0.000 0.997 4 E CA 3.261 59.517 56.400 -0.241 0.000 0.801 4 E CB 0.000 29.456 29.700 -0.406 0.000 0.746 4 E HN -0.586 7.626 8.360 -0.246 0.000 0.450 5 Y N -2.431 117.847 120.300 -0.037 0.000 2.373 5 Y HA -0.257 4.305 4.550 0.020 0.000 0.293 5 Y C 2.285 178.176 175.900 -0.014 0.000 1.129 5 Y CA 1.246 59.338 58.100 -0.013 0.000 1.226 5 Y CB -0.491 37.971 38.460 0.003 0.000 1.000 5 Y HN -0.454 7.582 8.280 -0.408 0.000 0.549 6 L N -0.342 120.876 121.223 -0.009 0.000 2.083 6 L HA -0.414 3.991 4.340 0.108 0.000 0.209 6 L C 2.288 179.252 176.870 0.155 0.000 1.083 6 L CA 3.087 57.950 54.840 0.037 0.000 0.752 6 L CB -0.716 41.272 42.059 -0.118 0.000 0.899 6 L HN 0.251 8.391 8.230 -0.151 0.000 0.433 7 G N -1.759 107.090 108.800 0.081 0.000 2.418 7 G HA2 -0.332 3.679 3.960 0.084 0.000 0.217 7 G HA3 -0.332 3.659 3.960 0.051 0.000 0.217 7 G C 1.312 176.282 174.900 0.118 0.000 1.158 7 G CA 2.220 47.371 45.100 0.085 0.000 0.771 7 G HN -0.384 7.840 8.290 0.028 0.082 0.545 8 V N 2.566 122.571 119.914 0.152 0.000 2.295 8 V HA -0.389 3.796 4.120 0.109 0.000 0.246 8 V C 1.368 177.562 176.094 0.166 0.000 1.049 8 V CA 3.276 65.668 62.300 0.153 0.000 1.024 8 V CB -0.641 31.299 31.823 0.194 0.000 0.648 8 V HN -0.566 7.720 8.190 0.161 0.000 0.447 9 F N 1.826 121.824 119.950 0.081 0.000 2.091 9 F HA -0.373 4.196 4.527 0.071 0.000 0.299 9 F C 1.898 177.754 175.800 0.094 0.000 1.103 9 F CA 3.588 61.639 58.000 0.084 0.000 1.228 9 F CB 0.066 39.129 39.000 0.104 0.000 0.984 9 F HN -0.124 8.395 8.300 0.365 0.000 0.477 10 V N -0.469 119.548 119.914 0.170 0.000 2.343 10 V HA -0.434 3.664 4.120 -0.037 0.000 0.247 10 V C 2.221 178.294 176.094 -0.034 0.000 1.051 10 V CA 3.841 66.166 62.300 0.041 0.000 1.036 10 V CB -0.860 31.041 31.823 0.131 0.000 0.654 10 V HN -0.003 8.371 8.190 0.306 0.000 0.451 11 D N -0.559 119.843 120.400 0.003 0.000 2.117 11 D HA -0.311 4.321 4.640 -0.013 0.000 0.197 11 D C 2.190 178.466 176.300 -0.040 0.000 0.987 11 D CA 3.703 57.696 54.000 -0.011 0.000 0.829 11 D CB 0.210 41.017 40.800 0.011 0.000 0.961 11 D HN -0.381 8.013 8.370 0.040 0.000 0.460 12 E N -1.241 118.933 120.200 -0.043 0.000 2.047 12 E HA -0.308 4.028 4.350 -0.024 0.000 0.191 12 E C 2.549 179.149 176.600 -0.001 0.000 0.987 12 E CA 3.128 59.516 56.400 -0.020 0.000 0.799 12 E CB -0.111 29.602 29.700 0.021 0.000 0.752 12 E HN -0.207 8.134 8.360 -0.032 0.000 0.449 13 T N 2.392 116.855 114.554 -0.152 0.000 2.720 13 T HA -0.379 3.966 4.350 -0.009 0.000 0.268 13 T C 1.620 176.302 174.700 -0.030 0.000 1.037 13 T CA 4.869 66.886 62.100 -0.139 0.000 1.144 13 T CB -0.126 68.507 68.868 -0.391 0.000 0.864 13 T HN -0.067 8.007 8.240 -0.276 0.000 0.444 14 K N -0.049 120.319 120.400 -0.053 0.000 2.097 14 K HA -0.373 3.937 4.320 -0.016 0.000 0.206 14 K C 1.988 178.557 176.600 -0.052 0.000 1.049 14 K CA 3.808 60.076 56.287 -0.032 0.000 0.933 14 K CB -0.355 32.128 32.500 -0.028 0.000 0.717 14 K HN -0.214 7.992 8.250 -0.073 0.000 0.442 15 E N 0.030 120.166 120.200 -0.106 0.000 2.085 15 E HA -0.358 3.894 4.350 -0.163 0.000 0.194 15 E C 2.177 178.618 176.600 -0.266 0.000 0.994 15 E CA 3.134 59.405 56.400 -0.216 0.000 0.801 15 E CB -0.152 29.345 29.700 -0.337 0.000 0.743 15 E HN -0.730 7.572 8.360 -0.097 0.000 0.453 16 Y N -1.611 118.654 120.300 -0.059 0.000 2.263 16 Y HA -0.266 4.257 4.550 -0.045 0.000 0.292 16 Y C 2.470 178.345 175.900 -0.042 0.000 1.130 16 Y CA 3.643 61.710 58.100 -0.055 0.000 1.179 16 Y CB 0.007 38.421 38.460 -0.076 0.000 0.998 16 Y HN -0.746 7.490 8.280 -0.074 0.000 0.532 17 L N -1.595 119.681 121.223 0.088 0.000 2.093 17 L HA -0.489 3.888 4.340 0.063 0.000 0.208 17 L C 1.987 178.880 176.870 0.040 0.000 1.085 17 L CA 2.909 57.783 54.840 0.056 0.000 0.755 17 L CB -0.588 41.496 42.059 0.042 0.000 0.904 17 L HN 0.066 8.344 8.230 0.080 0.000 0.435 18 Q N -0.967 118.838 119.800 0.009 0.000 2.079 18 Q HA -0.373 3.981 4.340 0.024 0.000 0.200 18 Q C 2.019 178.023 176.000 0.005 0.000 0.974 18 Q CA 2.999 58.804 55.803 0.004 0.000 0.840 18 Q CB -0.444 28.279 28.738 -0.024 0.000 0.898 18 Q HN -0.061 8.204 8.270 -0.009 0.000 0.430 19 N N 0.548 119.239 118.700 -0.015 0.000 2.069 19 N HA -0.307 4.428 4.740 -0.010 0.000 0.191 19 N C 2.185 177.711 175.510 0.027 0.000 1.031 19 N CA 2.815 55.864 53.050 -0.002 0.000 0.852 19 N CB -0.416 38.067 38.487 -0.006 0.000 1.018 19 N HN -0.427 7.930 8.380 -0.038 0.000 0.423 20 L N 0.107 121.353 121.223 0.038 0.000 2.191 20 L HA -0.215 4.130 4.340 0.009 0.000 0.212 20 L C 1.122 178.002 176.870 0.016 0.000 1.103 20 L CA 2.174 57.023 54.840 0.016 0.000 0.769 20 L CB -0.522 41.540 42.059 0.005 0.000 0.908 20 L HN -0.004 8.254 8.230 0.047 0.000 0.438 21 N N -0.167 118.575 118.700 0.069 0.000 2.171 21 N HA -0.302 4.573 4.740 0.225 0.000 0.184 21 N C 2.341 177.921 175.510 0.115 0.000 1.021 21 N CA 4.259 57.396 53.050 0.146 0.000 0.854 21 N CB -0.001 38.574 38.487 0.146 0.000 0.994 21 N HN 0.199 8.495 8.380 0.063 0.121 0.426 22 D N 1.184 121.623 120.400 0.066 0.000 2.097 22 D HA -0.251 4.422 4.640 0.054 0.000 0.195 22 D C 1.950 178.278 176.300 0.047 0.000 0.989 22 D CA 3.507 57.537 54.000 0.049 0.000 0.827 22 D CB -0.631 40.185 40.800 0.026 0.000 0.966 22 D HN -0.227 8.175 8.370 0.054 0.000 0.456 23 T N 3.279 117.854 114.554 0.035 0.000 2.708 23 T HA -0.357 4.009 4.350 0.028 0.000 0.266 23 T C 1.866 176.581 174.700 0.025 0.000 1.037 23 T CA 4.794 66.910 62.100 0.026 0.000 1.146 23 T CB 0.132 69.012 68.868 0.020 0.000 0.865 23 T HN -0.189 8.071 8.240 0.032 0.000 0.435 24 L N -0.151 121.080 121.223 0.012 0.000 2.141 24 L HA -0.279 4.046 4.340 -0.025 0.000 0.209 24 L C 2.587 179.515 176.870 0.097 0.000 1.094 24 L CA 2.950 57.786 54.840 -0.006 0.000 0.763 24 L CB -0.806 41.140 42.059 -0.188 0.000 0.908 24 L HN 0.519 8.713 8.230 0.008 0.041 0.437 25 L N 0.632 121.939 121.223 0.139 0.000 2.046 25 L HA -0.291 4.149 4.340 0.167 0.000 0.208 25 L C 1.919 178.836 176.870 0.078 0.000 1.077 25 L CA 3.172 58.091 54.840 0.130 0.000 0.747 25 L CB 0.007 42.130 42.059 0.107 0.000 0.896 25 L HN 0.705 8.913 8.230 0.134 0.102 0.432 26 E N -2.955 117.279 120.200 0.057 0.000 2.107 26 E HA -0.283 4.089 4.350 0.038 0.000 0.191 26 E C 2.238 178.860 176.600 0.036 0.000 0.982 26 E CA 2.139 58.562 56.400 0.040 0.000 0.809 26 E CB -0.589 29.129 29.700 0.031 0.000 0.756 26 E HN -0.236 8.158 8.360 0.056 0.000 0.459 27 L N 1.098 122.342 121.223 0.035 0.000 2.079 27 L HA -0.156 4.298 4.340 0.023 -0.101 0.210 27 L C 2.768 179.659 176.870 0.034 0.000 1.081 27 L CA 2.973 57.829 54.840 0.027 0.000 0.752 27 L CB 0.065 42.132 42.059 0.013 0.000 0.896 27 L HN 0.705 8.957 8.230 0.036 0.000 0.433 28 E N -1.469 118.762 120.200 0.053 0.000 2.204 28 E HA -0.327 4.055 4.350 0.055 0.000 0.194 28 E C 2.230 178.855 176.600 0.042 0.000 0.989 28 E CA 2.556 58.992 56.400 0.059 0.000 0.824 28 E CB -0.318 29.436 29.700 0.089 0.000 0.756 28 E HN 0.124 8.301 8.360 0.063 0.222 0.477 29 K N -2.737 117.686 120.400 0.037 0.000 2.217 29 K HA -0.178 4.158 4.320 0.027 0.000 0.202 29 K C 0.238 176.852 176.600 0.022 0.000 1.051 29 K CA 2.174 58.478 56.287 0.028 0.000 0.952 29 K CB 0.548 33.063 32.500 0.025 0.000 0.736 29 K HN 0.370 8.393 8.250 0.041 0.251 0.453 30 N N -2.551 116.162 118.700 0.021 0.000 2.722 30 N HA 0.462 5.211 4.740 0.015 0.000 0.242 30 N C -2.115 173.404 175.510 0.015 0.000 1.398 30 N CA -2.705 50.355 53.050 0.016 0.000 0.755 30 N CB 0.195 38.690 38.487 0.013 0.000 1.268 30 N HN -0.531 7.734 8.380 0.024 0.130 0.522 31 P HA -0.080 4.406 4.420 0.015 -0.057 0.226 31 P C -0.377 176.928 177.300 0.008 0.000 1.146 31 P CA 1.490 64.598 63.100 0.014 0.000 0.773 31 P CB 0.280 31.989 31.700 0.016 0.000 0.772 32 E N -4.312 115.892 120.200 0.007 0.000 2.479 32 E HA -0.069 4.282 4.350 0.001 0.000 0.193 32 E C -1.261 175.341 176.600 0.002 0.000 1.049 32 E CA -0.145 56.257 56.400 0.003 0.000 0.870 32 E CB 0.124 29.825 29.700 0.002 0.000 0.944 32 E HN -0.791 7.692 8.360 0.008 -0.119 0.492 33 D N 2.093 122.496 120.400 0.006 0.000 2.344 33 D HA -0.032 4.611 4.640 0.005 0.000 0.253 33 D C 0.380 176.683 176.300 0.006 0.000 1.255 33 D CA 0.124 54.127 54.000 0.006 0.000 0.894 33 D CB 0.147 40.954 40.800 0.010 0.000 1.067 33 D HN -0.433 7.774 8.370 0.008 0.168 0.492 34 M N 5.874 125.475 119.600 0.001 0.000 2.296 34 M HA -0.328 4.149 4.480 -0.005 0.000 0.265 34 M C 1.878 178.181 176.300 0.005 0.000 1.064 34 M CA 1.739 57.038 55.300 -0.003 0.000 1.109 34 M CB -0.701 31.892 32.600 -0.011 0.000 1.396 34 M HN 0.011 8.301 8.290 -0.000 0.000 0.430 35 E N 0.262 120.468 120.200 0.010 0.000 2.072 35 E HA -0.184 4.177 4.350 0.019 0.000 0.191 35 E C 2.167 178.784 176.600 0.028 0.000 0.985 35 E CA 2.810 59.221 56.400 0.019 0.000 0.801 35 E CB -0.595 29.115 29.700 0.017 0.000 0.750 35 E HN -0.236 8.322 8.360 0.008 -0.192 0.452 36 L N -1.380 119.857 121.223 0.024 0.000 2.083 36 L HA -0.326 4.032 4.340 0.030 0.000 0.209 36 L C 2.127 179.017 176.870 0.033 0.000 1.083 36 L CA 2.800 57.657 54.840 0.027 0.000 0.752 36 L CB -0.139 41.932 42.059 0.021 0.000 0.899 36 L HN -0.879 7.551 8.230 0.019 -0.189 0.433 37 I N -0.646 119.941 120.570 0.028 0.000 2.163 37 I HA -0.672 3.519 4.170 0.035 0.000 0.243 37 I C 1.838 178.002 176.117 0.078 0.000 1.085 37 I CA 4.352 65.674 61.300 0.037 0.000 1.347 37 I CB -0.584 37.424 38.000 0.014 0.000 1.044 37 I HN -0.232 7.991 8.210 0.020 0.000 0.408 38 N N -0.798 117.943 118.700 0.069 0.000 2.120 38 N HA -0.365 4.468 4.740 0.154 0.000 0.188 38 N C 2.296 177.899 175.510 0.155 0.000 1.024 38 N CA 3.057 56.178 53.050 0.118 0.000 0.852 38 N CB -0.673 37.855 38.487 0.068 0.000 1.003 38 N HN -0.215 8.191 8.380 0.043 0.000 0.424 39 E N 0.578 120.836 120.200 0.097 0.000 2.058 39 E HA -0.424 3.978 4.350 0.087 0.000 0.194 39 E C 2.170 178.817 176.600 0.079 0.000 0.997 39 E CA 3.151 59.601 56.400 0.082 0.000 0.801 39 E CB -0.148 29.585 29.700 0.055 0.000 0.746 39 E HN -0.199 8.207 8.360 0.075 0.000 0.450 40 A N -0.639 122.224 122.820 0.071 0.000 1.898 40 A HA -0.255 4.080 4.320 0.024 0.000 0.216 40 A C 1.557 179.175 177.584 0.057 0.000 1.181 40 A CA 3.047 55.111 52.037 0.045 0.000 0.620 40 A CB -0.559 18.453 19.000 0.019 0.000 0.819 40 A HN -0.414 7.778 8.150 0.070 0.000 0.442 41 F N 0.180 120.131 119.950 0.002 0.000 2.091 41 F HA -0.518 4.016 4.527 0.012 0.000 0.299 41 F C 1.468 177.291 175.800 0.039 0.000 1.103 41 F CA 3.806 61.812 58.000 0.009 0.000 1.228 41 F CB 0.036 39.028 39.000 -0.013 0.000 0.984 41 F HN -0.268 8.181 8.300 0.249 0.000 0.477 42 R N -2.379 118.065 120.500 -0.093 0.000 2.081 42 R HA -0.518 3.676 4.340 -0.243 0.000 0.235 42 R C 2.331 178.549 176.300 -0.137 0.000 1.131 42 R CA 3.594 59.621 56.100 -0.122 0.000 0.960 42 R CB -0.363 29.971 30.300 0.056 0.000 0.856 42 R HN -0.056 8.283 8.270 0.115 0.000 0.436 43 A N -0.082 122.704 122.820 -0.057 0.000 1.898 43 A HA -0.181 4.127 4.320 -0.019 0.000 0.216 43 A C 2.128 179.624 177.584 -0.147 0.000 1.181 43 A CA 2.998 55.018 52.037 -0.029 0.000 0.620 43 A CB -0.812 18.244 19.000 0.093 0.000 0.819 43 A HN -0.492 7.647 8.150 -0.018 0.000 0.442 44 L N -2.141 118.992 121.223 -0.150 0.000 2.083 44 L HA -0.453 3.820 4.340 -0.111 0.000 0.209 44 L C 1.980 178.729 176.870 -0.203 0.000 1.083 44 L CA 3.492 58.242 54.840 -0.151 0.000 0.752 44 L CB -0.410 41.582 42.059 -0.112 0.000 0.899 44 L HN -0.406 7.742 8.230 -0.137 0.000 0.433 45 H N -0.212 118.590 119.070 -0.447 0.000 2.357 45 H HA -0.135 4.414 4.556 -0.324 -0.187 0.301 45 H C 2.540 177.688 175.328 -0.298 0.000 1.082 45 H CA 3.436 59.235 56.048 -0.416 0.000 1.342 45 H CB 0.209 29.573 29.762 -0.665 0.000 1.389 45 H HN 0.001 8.058 8.280 -0.372 0.000 0.511 46 T N 2.801 117.135 114.554 -0.367 0.000 2.708 46 T HA -0.452 3.638 4.350 -0.434 0.000 0.266 46 T C 1.906 176.336 174.700 -0.450 0.000 1.037 46 T CA 5.188 67.000 62.100 -0.481 0.000 1.146 46 T CB -0.059 68.359 68.868 -0.751 0.000 0.865 46 T HN -0.325 7.734 8.240 -0.301 0.000 0.435 47 L N 0.329 121.323 121.223 -0.381 0.000 2.042 47 L HA -0.370 3.823 4.340 -0.245 0.000 0.210 47 L C 1.654 178.445 176.870 -0.133 0.000 1.076 47 L CA 3.328 58.033 54.840 -0.225 0.000 0.749 47 L CB -0.553 41.425 42.059 -0.136 0.000 0.893 47 L HN -0.211 7.794 8.230 -0.376 0.000 0.432 48 K N -0.434 119.869 120.400 -0.163 0.000 2.032 48 K HA -0.406 3.888 4.320 -0.044 0.000 0.209 48 K C 2.548 179.057 176.600 -0.152 0.000 1.048 48 K CA 3.647 59.862 56.287 -0.121 0.000 0.927 48 K CB -0.365 32.051 32.500 -0.139 0.000 0.712 48 K HN -0.231 7.898 8.250 -0.202 0.000 0.441 49 G N -2.373 106.268 108.800 -0.264 0.000 2.408 49 G HA2 -0.271 3.565 3.960 -0.206 0.000 0.217 49 G HA3 -0.271 3.521 3.960 -0.280 0.000 0.217 49 G C 1.516 176.344 174.900 -0.121 0.000 1.150 49 G CA 1.910 46.874 45.100 -0.226 0.000 0.776 49 G HN -0.399 7.678 8.290 -0.355 0.000 0.542 50 M N 2.271 121.818 119.600 -0.088 0.000 2.086 50 M HA -0.445 4.057 4.480 0.037 0.000 0.261 50 M C 2.362 178.772 176.300 0.184 0.000 1.067 50 M CA 3.997 59.335 55.300 0.062 0.000 1.116 50 M CB 0.094 32.718 32.600 0.040 0.000 1.348 50 M HN -0.189 8.011 8.290 -0.149 0.000 0.407 51 A N -2.274 120.665 122.820 0.198 0.000 1.908 51 A HA -0.293 4.156 4.320 0.216 0.000 0.218 51 A C 1.941 179.493 177.584 -0.052 0.000 1.181 51 A CA 2.892 55.031 52.037 0.169 0.000 0.627 51 A CB -0.725 18.416 19.000 0.234 0.000 0.818 51 A HN -0.183 8.052 8.150 0.141 0.000 0.445 52 G N -2.582 106.185 108.800 -0.056 0.000 2.422 52 G HA2 -0.327 3.587 3.960 -0.076 0.000 0.218 52 G HA3 -0.327 3.580 3.960 -0.088 0.000 0.218 52 G C 1.927 176.744 174.900 -0.138 0.000 1.146 52 G CA 1.791 46.836 45.100 -0.092 0.000 0.769 52 G HN -0.142 8.112 8.290 -0.043 0.010 0.547 53 T N -1.547 112.921 114.554 -0.143 0.000 3.035 53 T HA -0.149 4.120 4.350 -0.136 0.000 0.268 53 T C 0.924 175.470 174.700 -0.256 0.000 1.109 53 T CA 2.735 64.741 62.100 -0.156 0.000 1.119 53 T CB 0.176 68.977 68.868 -0.112 0.000 0.900 53 T HN -0.465 7.706 8.240 -0.114 0.000 0.503 54 M N -1.460 117.869 119.600 -0.452 0.000 2.502 54 M HA 0.154 4.286 4.480 -0.581 0.000 0.243 54 M C 0.648 176.513 176.300 -0.725 0.000 1.130 54 M CA -1.179 53.629 55.300 -0.819 0.000 1.055 54 M CB 0.510 32.076 32.600 -1.724 0.000 1.457 54 M HN -0.687 7.207 8.290 -0.425 0.142 0.488 55 G N -1.759 106.805 108.800 -0.393 0.000 2.176 55 G HA2 -0.271 3.628 3.960 -0.101 0.000 0.252 55 G HA3 -0.271 3.618 3.960 -0.117 0.000 0.252 55 G C 0.139 175.065 174.900 0.044 0.000 1.024 55 G CA 0.461 45.470 45.100 -0.151 0.000 0.755 55 G HN -0.547 7.365 8.290 -0.336 0.177 0.507 56 F N 2.229 122.136 119.950 -0.071 0.000 2.567 56 F HA 0.186 4.684 4.527 -0.047 0.000 0.352 56 F C 0.413 176.205 175.800 -0.013 0.000 1.229 56 F CA -3.839 54.131 58.000 -0.049 0.000 1.228 56 F CB -2.293 36.666 39.000 -0.069 0.000 1.568 56 F HN -0.369 7.791 8.300 -0.183 0.030 0.634 57 S N 4.535 120.334 115.700 0.166 0.000 2.359 57 S HA -0.308 4.207 4.470 0.075 0.000 0.224 57 S C 2.040 176.692 174.600 0.087 0.000 1.035 57 S CA 3.566 61.822 58.200 0.093 0.000 1.018 57 S CB -0.526 62.712 63.200 0.064 0.000 0.876 57 S HN -0.176 8.237 8.310 0.173 0.000 0.448 58 S N 2.594 118.342 115.700 0.079 0.000 2.383 58 S HA -0.209 4.295 4.470 0.057 0.000 0.227 58 S C 1.792 176.439 174.600 0.078 0.000 1.026 58 S CA 3.597 61.834 58.200 0.061 0.000 0.981 58 S CB -0.625 62.595 63.200 0.034 0.000 0.818 58 S HN 0.252 8.609 8.310 0.079 0.000 0.472 59 M N 3.473 123.138 119.600 0.108 0.000 2.132 59 M HA -0.222 4.318 4.480 0.100 0.000 0.263 59 M C 1.549 177.922 176.300 0.121 0.000 1.065 59 M CA 3.487 58.864 55.300 0.128 0.000 1.122 59 M CB -0.214 32.512 32.600 0.209 0.000 1.365 59 M HN -0.439 7.923 8.290 0.121 0.000 0.411 60 A N -0.745 122.148 122.820 0.121 0.000 1.877 60 A HA -0.377 3.984 4.320 0.070 0.000 0.216 60 A C 1.775 179.413 177.584 0.089 0.000 1.186 60 A CA 3.372 55.456 52.037 0.079 0.000 0.620 60 A CB -0.781 18.247 19.000 0.045 0.000 0.822 60 A HN 0.018 8.252 8.150 0.140 0.000 0.443 61 K N -2.172 118.284 120.400 0.093 0.000 2.097 61 K HA -0.316 4.098 4.320 0.157 0.000 0.205 61 K C 2.177 178.845 176.600 0.113 0.000 1.050 61 K CA 3.241 59.599 56.287 0.118 0.000 0.938 61 K CB -0.087 32.466 32.500 0.089 0.000 0.718 61 K HN -0.421 7.880 8.250 0.085 0.000 0.442 62 L N 0.238 121.511 121.223 0.084 0.000 2.017 62 L HA -0.311 4.063 4.340 0.055 0.000 0.208 62 L C 1.546 178.456 176.870 0.068 0.000 1.073 62 L CA 3.251 58.130 54.840 0.065 0.000 0.745 62 L CB -0.347 41.745 42.059 0.056 0.000 0.894 62 L HN -0.398 7.881 8.230 0.081 0.000 0.432 63 C N -2.082 117.263 119.300 0.076 0.000 2.411 63 C HA -0.380 4.104 4.460 0.040 0.000 0.279 63 C C 2.077 177.132 174.990 0.108 0.000 1.288 63 C CA 4.648 63.703 59.018 0.062 0.000 1.764 63 C CB -2.531 25.230 27.740 0.035 0.000 1.974 63 C HN 0.003 8.281 8.230 0.080 0.000 0.498 64 H N 0.879 119.960 119.070 0.019 0.000 2.326 64 H HA -0.334 4.251 4.556 0.047 0.000 0.301 64 H C 2.129 177.485 175.328 0.048 0.000 1.081 64 H CA 2.622 58.693 56.048 0.039 0.000 1.334 64 H CB -0.487 29.299 29.762 0.039 0.000 1.385 64 H HN 0.045 8.354 8.280 0.209 0.096 0.504 65 T N 2.629 117.169 114.554 -0.022 0.000 2.720 65 T HA -0.467 3.786 4.350 -0.162 0.000 0.268 65 T C 2.134 176.807 174.700 -0.045 0.000 1.037 65 T CA 5.158 67.211 62.100 -0.079 0.000 1.144 65 T CB -0.060 68.796 68.868 -0.019 0.000 0.864 65 T HN -0.336 7.941 8.240 0.062 0.000 0.444 66 L N -0.734 120.489 121.223 -0.000 0.000 2.072 66 L HA -0.330 4.010 4.340 -0.000 0.000 0.205 66 L C 1.435 178.323 176.870 0.030 0.000 1.079 66 L CA 2.907 57.751 54.840 0.007 0.000 0.752 66 L CB -0.309 41.753 42.059 0.006 0.000 0.906 66 L HN -0.338 7.890 8.230 0.017 0.012 0.436 67 E N -0.201 120.033 120.200 0.056 0.000 2.110 67 E HA -0.535 3.897 4.350 0.136 0.000 0.193 67 E C 1.906 178.621 176.600 0.193 0.000 0.988 67 E CA 3.270 59.752 56.400 0.137 0.000 0.804 67 E CB -0.537 29.236 29.700 0.121 0.000 0.745 67 E HN 0.195 8.587 8.360 0.052 0.000 0.458 68 N N -0.035 118.692 118.700 0.045 0.000 2.166 68 N HA -0.241 4.522 4.740 0.039 0.000 0.186 68 N C 2.295 177.814 175.510 0.014 0.000 1.019 68 N CA 2.809 55.857 53.050 -0.004 0.000 0.856 68 N CB -0.735 37.666 38.487 -0.144 0.000 0.993 68 N HN -0.160 8.194 8.380 -0.025 0.011 0.426 69 I N 0.604 121.182 120.570 0.013 0.000 2.127 69 I HA -0.430 3.738 4.170 -0.002 0.000 0.241 69 I C 1.683 177.818 176.117 0.030 0.000 1.075 69 I CA 3.646 64.952 61.300 0.010 0.000 1.334 69 I CB -0.178 37.824 38.000 0.003 0.000 1.040 69 I HN -0.907 7.306 8.210 0.006 0.000 0.405 70 L N -2.061 119.210 121.223 0.081 0.000 2.201 70 L HA -0.354 4.019 4.340 0.056 0.000 0.212 70 L C 2.393 179.300 176.870 0.062 0.000 1.105 70 L CA 2.725 57.629 54.840 0.107 0.000 0.775 70 L CB -1.691 40.486 42.059 0.197 0.000 0.913 70 L HN -0.679 7.609 8.230 0.096 0.000 0.440 71 D N 0.137 120.573 120.400 0.061 0.000 2.117 71 D HA -0.262 4.134 4.640 -0.407 0.000 0.198 71 D C 2.112 178.335 176.300 -0.128 0.000 0.982 71 D CA 3.408 57.306 54.000 -0.170 0.000 0.828 71 D CB 0.149 40.896 40.800 -0.089 0.000 0.967 71 D HN 0.120 8.559 8.370 0.151 0.021 0.464 72 K N -0.584 119.782 120.400 -0.057 0.000 2.063 72 K HA -0.287 4.152 4.320 -0.059 -0.154 0.208 72 K C 2.269 178.838 176.600 -0.051 0.000 1.048 72 K CA 3.225 59.482 56.287 -0.050 0.000 0.928 72 K CB -0.004 32.478 32.500 -0.030 0.000 0.713 72 K HN -0.335 7.898 8.250 -0.029 0.000 0.442 73 A N -1.652 121.144 122.820 -0.039 0.000 1.930 73 A HA 0.004 4.505 4.320 -0.028 -0.199 0.217 73 A C 2.595 180.150 177.584 -0.050 0.000 1.175 73 A CA 2.508 54.525 52.037 -0.032 0.000 0.627 73 A CB -0.330 18.662 19.000 -0.015 0.000 0.815 73 A HN -0.267 7.773 8.150 -0.029 0.092 0.443 74 R N -2.071 118.379 120.500 -0.083 0.000 2.189 74 R HA -0.143 4.155 4.340 -0.071 0.000 0.218 74 R C 1.013 177.250 176.300 -0.105 0.000 1.074 74 R CA 1.863 57.900 56.100 -0.105 0.000 0.991 74 R CB -0.156 30.042 30.300 -0.170 0.000 0.883 74 R HN 0.037 8.250 8.270 -0.095 0.000 0.457 75 N N -2.398 116.239 118.700 -0.105 0.000 2.268 75 N HA 0.082 4.771 4.740 -0.084 0.000 0.204 75 N C -1.713 173.762 175.510 -0.057 0.000 1.124 75 N CA 0.297 53.297 53.050 -0.085 0.000 0.838 75 N CB -0.005 38.427 38.487 -0.092 0.000 0.994 75 N HN -0.723 7.563 8.380 -0.111 0.027 0.489 76 S N -3.369 112.302 115.700 -0.048 0.000 3.587 76 S HA -0.285 4.167 4.470 -0.030 0.000 0.337 76 S C -0.025 174.557 174.600 -0.029 0.000 1.119 76 S CA 1.492 59.672 58.200 -0.033 0.000 0.976 76 S CB -2.646 60.536 63.200 -0.028 0.000 0.922 76 S HN -0.202 7.881 8.310 -0.053 0.195 0.503 77 E N -1.501 118.679 120.200 -0.032 0.000 2.230 77 E HA -0.080 4.256 4.350 -0.024 0.000 0.192 77 E C 0.128 176.716 176.600 -0.020 0.000 0.987 77 E CA 1.386 57.770 56.400 -0.027 0.000 0.841 77 E CB 0.917 30.598 29.700 -0.031 0.000 0.783 77 E HN -0.115 8.185 8.360 -0.039 0.037 0.481 78 I N -7.104 113.454 120.570 -0.020 0.000 2.994 78 I HA 0.461 4.625 4.170 -0.011 0.000 0.306 78 I C -1.995 174.115 176.117 -0.012 0.000 1.195 78 I CA -1.995 59.297 61.300 -0.013 0.000 1.001 78 I CB 3.104 41.097 38.000 -0.012 0.000 1.244 78 I HN -0.797 7.399 8.210 -0.023 0.000 0.437 79 K N 1.249 121.645 120.400 -0.007 0.000 2.123 79 K HA 0.185 4.502 4.320 -0.006 0.000 0.259 79 K C -0.716 175.884 176.600 -0.001 0.000 0.960 79 K CA -1.470 54.815 56.287 -0.004 0.000 0.872 79 K CB 1.845 34.344 32.500 -0.002 0.000 1.079 79 K HN -0.059 8.188 8.250 -0.005 0.000 0.440 80 I N 1.917 122.487 120.570 0.001 0.000 2.517 80 I HA -0.061 4.111 4.170 0.003 0.000 0.285 80 I C -0.377 175.746 176.117 0.011 0.000 1.106 80 I CA -0.578 60.725 61.300 0.005 0.000 1.402 80 I CB -1.849 36.154 38.000 0.004 0.000 1.399 80 I HN 0.367 8.577 8.210 -0.000 0.000 0.535 81 T N 0.768 115.331 114.554 0.015 0.000 2.924 81 T HA 0.295 4.659 4.350 0.022 0.000 0.291 81 T C 0.718 175.439 174.700 0.035 0.000 1.045 81 T CA -2.274 59.839 62.100 0.022 0.000 1.015 81 T CB 3.367 72.246 68.868 0.018 0.000 1.103 81 T HN -0.442 7.806 8.240 0.013 0.000 0.496 82 S N 1.430 117.155 115.700 0.042 0.000 2.406 82 S HA -0.306 4.211 4.470 0.079 0.000 0.228 82 S C 1.047 175.687 174.600 0.067 0.000 1.020 82 S CA 3.350 61.588 58.200 0.063 0.000 0.965 82 S CB -0.422 62.813 63.200 0.058 0.000 0.798 82 S HN 0.707 9.038 8.310 0.036 0.000 0.488 83 D N 4.244 124.673 120.400 0.047 0.000 2.123 83 D HA -0.299 4.371 4.640 0.049 0.000 0.196 83 D C 1.923 178.250 176.300 0.045 0.000 0.992 83 D CA 3.206 57.233 54.000 0.044 0.000 0.833 83 D CB -0.774 40.044 40.800 0.030 0.000 0.954 83 D HN -0.206 8.187 8.370 0.039 0.000 0.455 84 L N 0.850 122.094 121.223 0.034 0.000 2.017 84 L HA -0.273 4.077 4.340 0.018 0.000 0.208 84 L C 1.904 178.784 176.870 0.018 0.000 1.073 84 L CA 3.131 57.983 54.840 0.020 0.000 0.745 84 L CB 0.049 42.113 42.059 0.009 0.000 0.894 84 L HN 0.592 8.736 8.230 0.032 0.105 0.432 85 L N 0.144 121.388 121.223 0.035 0.000 2.093 85 L HA -0.463 3.826 4.340 -0.085 0.000 0.208 85 L C 2.227 179.182 176.870 0.143 0.000 1.085 85 L CA 3.859 58.712 54.840 0.023 0.000 0.755 85 L CB -0.879 41.242 42.059 0.103 0.000 0.904 85 L HN 1.210 9.468 8.230 0.047 0.000 0.435 86 D N 0.649 121.165 120.400 0.192 0.000 2.149 86 D HA -0.241 4.617 4.640 0.364 0.000 0.198 86 D C 2.895 179.288 176.300 0.154 0.000 0.990 86 D CA 3.504 57.638 54.000 0.225 0.000 0.839 86 D CB -0.865 40.014 40.800 0.132 0.000 0.948 86 D HN 0.968 9.428 8.370 0.149 0.000 0.460 87 K N 0.431 120.879 120.400 0.080 0.000 2.057 87 K HA -0.307 4.047 4.320 0.056 0.000 0.207 87 K C 2.443 179.064 176.600 0.034 0.000 1.049 87 K CA 3.297 59.613 56.287 0.050 0.000 0.931 87 K CB 0.089 32.604 32.500 0.025 0.000 0.714 87 K HN 0.271 8.468 8.250 0.068 0.093 0.440 88 I N 0.890 121.449 120.570 -0.018 0.000 2.202 88 I HA -0.326 3.813 4.170 -0.051 0.000 0.242 88 I C 2.338 178.411 176.117 -0.075 0.000 1.091 88 I CA 1.982 63.228 61.300 -0.091 0.000 1.368 88 I CB -1.536 36.344 38.000 -0.201 0.000 1.058 88 I HN 0.976 9.171 8.210 -0.025 0.000 0.410 89 F N 1.740 121.701 119.950 0.019 0.000 2.126 89 F HA -0.359 4.179 4.527 0.017 0.000 0.299 89 F C 2.628 178.438 175.800 0.016 0.000 1.096 89 F CA 3.904 61.914 58.000 0.017 0.000 1.255 89 F CB -1.810 37.199 39.000 0.014 0.000 0.997 89 F HN 1.299 9.563 8.300 -0.061 0.000 0.479 90 A N -0.682 122.255 122.820 0.195 0.000 1.908 90 A HA -0.331 4.057 4.320 0.113 0.000 0.218 90 A C 2.328 179.961 177.584 0.083 0.000 1.181 90 A CA 3.016 55.121 52.037 0.114 0.000 0.627 90 A CB -1.175 17.875 19.000 0.083 0.000 0.818 90 A HN 1.074 9.342 8.150 0.196 0.000 0.445 91 G N -0.510 108.328 108.800 0.065 0.000 2.402 91 G HA2 -0.267 3.721 3.960 0.045 0.000 0.216 91 G HA3 -0.267 3.714 3.960 0.035 0.000 0.216 91 G C 1.384 176.316 174.900 0.053 0.000 1.162 91 G CA 2.050 47.178 45.100 0.047 0.000 0.777 91 G HN 0.632 8.958 8.290 0.061 0.000 0.539 92 V N 4.202 124.154 119.914 0.062 0.000 2.282 92 V HA -0.470 3.683 4.120 0.055 0.000 0.249 92 V C 2.113 178.254 176.094 0.078 0.000 1.057 92 V CA 4.309 66.653 62.300 0.073 0.000 1.032 92 V CB -1.041 30.846 31.823 0.108 0.000 0.645 92 V HN 1.326 9.552 8.190 0.060 0.000 0.447 93 D N -0.976 119.479 120.400 0.092 0.000 2.178 93 D HA -0.157 4.523 4.640 0.066 0.000 0.202 93 D C 2.721 179.051 176.300 0.050 0.000 0.974 93 D CA 2.867 56.909 54.000 0.069 0.000 0.841 93 D CB -0.785 40.057 40.800 0.071 0.000 0.953 93 D HN 0.792 9.141 8.370 0.110 0.087 0.478 94 M N 1.660 121.289 119.600 0.049 0.000 2.099 94 M HA -0.252 4.248 4.480 0.032 0.000 0.262 94 M C 2.255 178.578 176.300 0.038 0.000 1.067 94 M CA 2.492 57.814 55.300 0.038 0.000 1.124 94 M CB -0.146 32.477 32.600 0.037 0.000 1.353 94 M HN 0.397 8.720 8.290 0.056 0.000 0.410 95 I N 0.356 120.954 120.570 0.046 0.000 2.315 95 I HA -0.600 3.619 4.170 0.056 -0.016 0.248 95 I C 1.606 177.753 176.117 0.049 0.000 1.117 95 I CA 4.657 65.989 61.300 0.053 0.000 1.404 95 I CB -0.738 37.296 38.000 0.058 0.000 1.071 95 I HN 1.359 9.598 8.210 0.049 0.000 0.419 96 T N 3.072 117.652 114.554 0.043 0.000 2.684 96 T HA -0.411 3.960 4.350 0.035 0.000 0.267 96 T C 2.133 176.852 174.700 0.030 0.000 1.036 96 T CA 5.284 67.406 62.100 0.036 0.000 1.148 96 T CB -0.337 68.552 68.868 0.036 0.000 0.863 96 T HN 0.933 9.201 8.240 0.046 0.000 0.436 97 R N 0.357 120.873 120.500 0.027 0.000 2.092 97 R HA -0.255 4.095 4.340 0.016 0.000 0.231 97 R C 2.745 179.053 176.300 0.012 0.000 1.119 97 R CA 3.317 59.427 56.100 0.017 0.000 0.970 97 R CB -0.468 29.840 30.300 0.015 0.000 0.864 97 R HN 0.391 8.679 8.270 0.030 0.000 0.440 98 M N 0.379 119.987 119.600 0.014 0.000 2.065 98 M HA -0.446 4.022 4.480 -0.020 0.000 0.259 98 M C 2.525 178.830 176.300 0.009 0.000 1.069 98 M CA 4.225 59.523 55.300 -0.002 0.000 1.110 98 M CB -0.097 32.503 32.600 -0.001 0.000 1.328 98 M HN 0.571 8.874 8.290 0.022 0.000 0.405 99 V N -3.317 116.627 119.914 0.051 0.000 2.548 99 V HA -0.306 3.910 4.120 0.106 -0.032 0.249 99 V C 1.897 178.023 176.094 0.053 0.000 1.055 99 V CA 3.637 65.989 62.300 0.087 0.000 1.065 99 V CB -1.577 30.314 31.823 0.114 0.000 0.681 99 V HN 1.245 9.467 8.190 0.054 0.000 0.462 100 D N 0.383 120.803 120.400 0.033 0.000 2.117 100 D HA -0.284 4.371 4.640 0.025 0.000 0.197 100 D C 2.127 178.436 176.300 0.015 0.000 0.987 100 D CA 3.554 57.568 54.000 0.022 0.000 0.829 100 D CB -0.415 40.395 40.800 0.017 0.000 0.961 100 D HN 0.641 9.030 8.370 0.031 0.000 0.460 101 K N -1.001 119.403 120.400 0.007 0.000 2.097 101 K HA -0.243 4.079 4.320 -0.001 -0.002 0.206 101 K C 2.915 179.512 176.600 -0.005 0.000 1.049 101 K CA 2.565 58.850 56.287 -0.003 0.000 0.933 101 K CB -0.407 32.084 32.500 -0.014 0.000 0.717 101 K HN 0.029 8.283 8.250 0.007 0.000 0.442 102 I N -2.388 118.180 120.570 -0.003 0.000 2.676 102 I HA -0.134 4.029 4.170 -0.012 0.000 0.259 102 I C 0.316 176.442 176.117 0.016 0.000 1.194 102 I CA 2.602 63.901 61.300 -0.002 0.000 1.473 102 I CB 0.343 38.338 38.000 -0.008 0.000 1.096 102 I HN 0.583 8.744 8.210 0.001 0.050 0.443 103 V N -0.548 119.381 119.914 0.025 0.000 3.421 103 V HA 0.119 4.250 4.120 0.019 0.000 0.316 103 V C -1.312 174.789 176.094 0.013 0.000 1.347 103 V CA -1.373 60.941 62.300 0.022 0.000 1.183 103 V CB -0.227 31.615 31.823 0.032 0.000 1.092 103 V HN -0.497 7.710 8.190 0.029 0.000 0.433 104 S N 0.000 115.705 115.700 0.008 0.000 2.498 104 S HA 0.000 4.473 4.470 0.005 0.000 0.327 104 S CA 0.000 58.203 58.200 0.005 0.000 1.107 104 S CB 0.000 63.202 63.200 0.003 0.000 0.593 104 S HN 0.000 8.101 8.310 0.008 0.214 0.517