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 1tuj_1_A DATA FIRST_RESID 1 DATA SEQUENCE IDQDTVVAKY MEYLMPDIMP cADELHISED IATNIQAAKN GADMSQLGcL DATA SEQUENCE KAcVMKRIEM LKGTELYVEP VYKMIEVVHA GNADDIQLVK GIANEcIENA DATA SEQUENCE KGETDEcNIG NKYTDcYIEK LFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 4.202 4.170 0.053 0.000 0.288 1 I C 0.000 176.155 176.117 0.064 0.000 1.063 1 I CA 0.000 61.343 61.300 0.072 0.000 1.566 1 I CB 0.000 38.091 38.000 0.151 0.000 1.214 2 D N 5.613 126.037 120.400 0.040 0.000 2.472 2 D HA 0.036 4.687 4.640 0.018 0.000 0.237 2 D C 0.928 177.264 176.300 0.059 0.000 1.141 2 D CA 0.503 54.522 54.000 0.032 0.000 0.875 2 D CB 1.586 42.397 40.800 0.019 0.000 1.192 2 D HN 0.173 8.562 8.370 0.032 0.000 0.450 3 Q N 3.149 122.984 119.800 0.058 0.000 2.181 3 Q HA -0.406 4.064 4.340 0.216 0.000 0.205 3 Q C 1.014 177.105 176.000 0.152 0.000 0.980 3 Q CA 3.040 58.930 55.803 0.144 0.000 0.862 3 Q CB -0.111 28.663 28.738 0.061 0.000 0.905 3 Q HN 0.538 8.815 8.270 0.012 0.000 0.429 4 D N -1.352 119.099 120.400 0.084 0.000 2.221 4 D HA -0.214 4.480 4.640 0.090 0.000 0.204 4 D C 2.197 178.530 176.300 0.055 0.000 0.982 4 D CA 3.248 57.290 54.000 0.070 0.000 0.857 4 D CB -0.682 40.143 40.800 0.040 0.000 0.934 4 D HN 0.500 8.883 8.370 0.053 0.018 0.475 5 T N 0.633 115.211 114.554 0.040 0.000 3.054 5 T HA -0.038 4.309 4.350 -0.005 0.000 0.259 5 T C 1.302 175.980 174.700 -0.037 0.000 1.092 5 T CA 3.382 65.480 62.100 -0.002 0.000 1.121 5 T CB 0.156 69.015 68.868 -0.015 0.000 0.912 5 T HN -0.067 8.027 8.240 0.049 0.175 0.489 6 V N 3.138 123.072 119.914 0.033 0.000 2.283 6 V HA -0.302 3.736 4.120 -0.138 0.000 0.243 6 V C 1.693 177.881 176.094 0.157 0.000 1.039 6 V CA 3.635 65.975 62.300 0.067 0.000 1.016 6 V CB -0.698 31.263 31.823 0.231 0.000 0.650 6 V HN -0.787 7.292 8.190 0.084 0.161 0.449 7 V N -1.489 118.517 119.914 0.153 0.000 2.548 7 V HA -0.252 3.966 4.120 0.163 0.000 0.249 7 V C 2.119 178.277 176.094 0.106 0.000 1.055 7 V CA 2.988 65.369 62.300 0.136 0.000 1.065 7 V CB -1.412 30.478 31.823 0.112 0.000 0.681 7 V HN 0.005 8.291 8.190 0.160 0.000 0.462 8 A N -0.902 121.959 122.820 0.068 0.000 1.970 8 A HA -0.230 4.123 4.320 0.056 0.000 0.216 8 A C 1.775 179.377 177.584 0.029 0.000 1.170 8 A CA 2.913 54.977 52.037 0.046 0.000 0.645 8 A CB -0.729 18.288 19.000 0.029 0.000 0.816 8 A HN -0.496 7.672 8.150 0.064 0.020 0.447 9 K N -0.697 119.687 120.400 -0.026 0.000 2.005 9 K HA -0.134 4.167 4.320 -0.032 0.000 0.206 9 K C 2.289 178.866 176.600 -0.038 0.000 1.044 9 K CA 2.457 58.687 56.287 -0.096 0.000 0.942 9 K CB -0.125 32.193 32.500 -0.304 0.000 0.727 9 K HN -0.495 7.731 8.250 -0.039 0.000 0.439 10 Y N -1.700 118.589 120.300 -0.017 0.000 2.315 10 Y HA -0.326 4.233 4.550 0.016 0.000 0.288 10 Y C 2.345 178.301 175.900 0.094 0.000 1.154 10 Y CA 3.346 61.466 58.100 0.032 0.000 1.229 10 Y CB -0.427 38.051 38.460 0.031 0.000 0.980 10 Y HN -0.433 7.823 8.280 -0.040 0.000 0.540 11 M N -1.570 118.157 119.600 0.212 0.000 2.191 11 M HA -0.303 4.268 4.480 0.151 0.000 0.262 11 M C 1.871 178.247 176.300 0.126 0.000 1.083 11 M CA 3.160 58.548 55.300 0.147 0.000 1.154 11 M CB 0.222 32.883 32.600 0.102 0.000 1.344 11 M HN -0.613 7.751 8.290 0.178 0.033 0.431 12 E N -0.133 120.130 120.200 0.106 0.000 2.265 12 E HA -0.314 4.069 4.350 0.055 0.000 0.196 12 E C 2.654 179.312 176.600 0.096 0.000 0.996 12 E CA 2.464 58.910 56.400 0.078 0.000 0.832 12 E CB -0.068 29.666 29.700 0.056 0.000 0.756 12 E HN -0.473 7.945 8.360 0.096 0.000 0.491 13 Y N -0.941 119.367 120.300 0.013 0.000 2.373 13 Y HA -0.185 4.364 4.550 -0.002 0.000 0.293 13 Y C -0.345 175.575 175.900 0.033 0.000 1.129 13 Y CA 2.763 60.871 58.100 0.012 0.000 1.226 13 Y CB 0.889 39.350 38.460 0.002 0.000 1.000 13 Y HN 0.005 8.393 8.280 0.249 0.041 0.549 14 L N -3.760 117.546 121.223 0.139 0.000 3.313 14 L HA 0.275 4.729 4.340 -0.011 -0.120 0.339 14 L C -1.041 175.864 176.870 0.059 0.000 1.309 14 L CA -1.710 53.174 54.840 0.074 0.000 0.867 14 L CB -0.058 42.092 42.059 0.151 0.000 1.316 14 L HN -0.519 7.671 8.230 0.185 0.151 0.604 15 M N 3.148 122.774 119.600 0.043 0.000 2.067 15 M HA -0.138 4.373 4.480 0.048 -0.002 0.260 15 M C -1.521 174.791 176.300 0.019 0.000 1.069 15 M CA 6.387 61.708 55.300 0.036 0.000 1.117 15 M CB -1.351 31.267 32.600 0.029 0.000 1.334 15 M HN -0.653 7.658 8.290 0.035 0.000 0.407 16 P HA -0.079 4.341 4.420 0.001 0.000 0.242 16 P C -0.102 177.198 177.300 -0.000 0.000 1.197 16 P CA 1.356 64.455 63.100 -0.002 0.000 0.765 16 P CB -0.983 30.708 31.700 -0.014 0.000 0.936 17 D N -2.890 117.515 120.400 0.008 0.000 2.449 17 D HA 0.156 4.799 4.640 0.005 0.000 0.210 17 D C 0.220 176.533 176.300 0.022 0.000 1.094 17 D CA 0.813 54.820 54.000 0.012 0.000 0.846 17 D CB 1.697 42.505 40.800 0.014 0.000 1.003 17 D HN -0.476 7.674 8.370 0.014 0.228 0.504 18 I N -1.260 119.327 120.570 0.028 0.000 2.867 18 I HA -0.150 4.038 4.170 0.031 0.000 0.265 18 I C 1.116 177.246 176.117 0.022 0.000 1.162 18 I CA 2.356 63.675 61.300 0.031 0.000 1.471 18 I CB 1.031 39.057 38.000 0.043 0.000 1.123 18 I HN -0.580 7.523 8.210 0.029 0.125 0.440 19 M N -0.660 118.951 119.600 0.018 0.000 2.213 19 M HA -0.027 4.462 4.480 0.016 0.000 0.263 19 M C -1.155 175.151 176.300 0.009 0.000 1.062 19 M CA 4.120 59.428 55.300 0.014 0.000 1.105 19 M CB -3.313 29.293 32.600 0.010 0.000 1.385 19 M HN -0.542 7.759 8.290 0.018 0.000 0.417 20 P HA -0.055 4.365 4.420 -0.000 0.000 0.217 20 P C 1.187 178.490 177.300 0.005 0.000 1.151 20 P CA 2.080 65.182 63.100 0.003 0.000 0.828 20 P CB -0.862 30.839 31.700 0.002 0.000 0.788 21 c N -3.568 115.037 118.600 0.009 0.000 2.436 21 c HA -0.230 4.345 4.570 0.008 0.000 0.277 21 c C 2.056 176.155 174.090 0.015 0.000 1.241 21 c CA 3.040 59.375 56.329 0.011 0.000 1.721 21 c CB -1.708 40.810 42.510 0.013 0.000 2.043 21 c HN -0.687 7.550 8.230 0.011 0.000 0.472 22 A N -1.124 121.707 122.820 0.018 0.000 1.978 22 A HA -0.324 4.138 4.320 0.032 -0.123 0.220 22 A C 1.117 178.716 177.584 0.024 0.000 1.170 22 A CA 2.817 54.870 52.037 0.026 0.000 0.636 22 A CB -0.593 18.423 19.000 0.027 0.000 0.810 22 A HN -0.441 7.719 8.150 0.018 0.000 0.448 23 D N -4.705 115.700 120.400 0.008 0.000 2.323 23 D HA -0.163 4.466 4.640 -0.019 0.000 0.209 23 D C 1.144 177.436 176.300 -0.013 0.000 0.973 23 D CA 1.643 55.637 54.000 -0.010 0.000 0.874 23 D CB 0.496 41.287 40.800 -0.016 0.000 0.930 23 D HN -0.609 7.658 8.370 0.008 0.108 0.521 24 E N -0.784 119.417 120.200 0.001 0.000 2.031 24 E HA -0.265 4.082 4.350 -0.005 0.000 0.193 24 E C 1.131 177.736 176.600 0.009 0.000 0.994 24 E CA 2.421 58.822 56.400 0.002 0.000 0.800 24 E CB 0.163 29.866 29.700 0.006 0.000 0.752 24 E HN -0.387 7.782 8.360 0.006 0.195 0.447 25 L N -5.087 116.155 121.223 0.031 0.000 2.286 25 L HA 0.035 4.402 4.340 0.044 0.000 0.203 25 L C 1.109 178.052 176.870 0.123 0.000 1.068 25 L CA 1.165 56.041 54.840 0.059 0.000 0.811 25 L CB 1.630 43.726 42.059 0.061 0.000 0.989 25 L HN -0.391 7.859 8.230 0.033 0.000 0.467 26 H N -5.358 113.712 119.070 0.000 0.000 1.843 26 H HA -0.009 4.548 4.556 0.001 0.000 0.115 26 H C -1.533 173.796 175.328 0.002 0.000 1.271 26 H CA 1.307 57.356 56.048 0.001 0.000 0.577 26 H CB 1.612 31.374 29.762 0.001 0.000 0.359 26 H HN -0.540 7.802 8.280 0.103 0.000 0.207 27 I N -4.869 115.834 120.570 0.222 0.000 3.239 27 I HA 0.413 4.652 4.170 0.115 0.000 0.314 27 I C -1.291 174.868 176.117 0.069 0.000 1.126 27 I CA -2.182 59.197 61.300 0.131 0.000 0.973 27 I CB 3.192 41.263 38.000 0.117 0.000 1.252 27 I HN -0.338 7.996 8.210 0.206 0.000 0.463 28 S N 2.434 118.163 115.700 0.048 0.000 2.489 28 S HA 0.223 4.712 4.470 0.030 0.000 0.277 28 S C 0.776 175.390 174.600 0.023 0.000 1.230 28 S CA -1.093 57.126 58.200 0.032 0.000 1.053 28 S CB 0.883 64.100 63.200 0.027 0.000 0.955 28 S HN 0.157 8.497 8.310 0.050 0.000 0.488 29 E N 5.755 125.965 120.200 0.016 0.000 2.273 29 E HA -0.361 3.993 4.350 0.007 0.000 0.198 29 E C 0.555 177.159 176.600 0.006 0.000 1.002 29 E CA 2.630 59.035 56.400 0.008 0.000 0.828 29 E CB -0.736 28.967 29.700 0.005 0.000 0.747 29 E HN 0.768 9.138 8.360 0.017 0.000 0.491 30 D N -1.832 118.573 120.400 0.008 0.000 2.087 30 D HA -0.224 4.416 4.640 0.001 0.000 0.201 30 D C 1.938 178.245 176.300 0.012 0.000 0.980 30 D CA 2.836 56.840 54.000 0.006 0.000 0.849 30 D CB 0.077 40.881 40.800 0.008 0.000 1.001 30 D HN -0.178 8.139 8.370 0.011 0.060 0.452 31 I N -0.417 120.163 120.570 0.016 0.000 3.176 31 I HA -0.222 3.959 4.170 0.018 0.000 0.275 31 I C 0.911 177.037 176.117 0.015 0.000 1.298 31 I CA 1.257 62.568 61.300 0.018 0.000 1.445 31 I CB -0.615 37.399 38.000 0.023 0.000 1.075 31 I HN -0.302 7.919 8.210 0.018 0.000 0.482 32 A N -0.810 122.016 122.820 0.011 0.000 1.958 32 A HA -0.246 4.075 4.320 0.001 0.000 0.221 32 A C 0.064 177.648 177.584 -0.001 0.000 1.178 32 A CA 2.473 54.511 52.037 0.002 0.000 0.642 32 A CB 0.213 19.212 19.000 -0.002 0.000 0.816 32 A HN -0.187 7.864 8.150 0.012 0.106 0.453 33 T N -4.224 110.332 114.554 0.004 0.000 3.802 33 T HA 0.074 4.427 4.350 0.005 0.000 0.397 33 T C -0.395 174.310 174.700 0.010 0.000 1.404 33 T CA -0.268 61.835 62.100 0.004 0.000 1.151 33 T CB 0.703 69.571 68.868 -0.000 0.000 1.329 33 T HN -0.788 7.435 8.240 0.007 0.021 0.474 34 N N 8.533 127.240 118.700 0.013 0.000 2.048 34 N HA -0.379 4.374 4.740 0.021 0.000 0.197 34 N C -0.034 175.488 175.510 0.020 0.000 1.048 34 N CA 2.787 55.848 53.050 0.018 0.000 0.887 34 N CB -0.277 38.220 38.487 0.018 0.000 1.081 34 N HN 0.520 8.907 8.380 0.011 0.000 0.512 35 I N -9.234 111.347 120.570 0.018 0.000 2.908 35 I HA 0.210 4.384 4.170 0.021 0.008 0.319 35 I C -1.377 174.748 176.117 0.014 0.000 1.471 35 I CA -0.928 60.383 61.300 0.019 0.000 0.809 35 I CB -0.169 37.846 38.000 0.024 0.000 2.186 35 I HN -0.354 7.865 8.210 0.015 0.000 0.607 36 Q N 1.189 120.995 119.800 0.010 0.000 2.093 36 Q HA 0.099 4.443 4.340 0.007 0.000 0.217 36 Q C -1.170 174.832 176.000 0.003 0.000 0.785 36 Q CA -0.270 55.537 55.803 0.006 0.000 1.038 36 Q CB 2.110 30.850 28.738 0.004 0.000 1.190 36 Q HN 0.047 8.323 8.270 0.009 0.000 0.468 37 A N 0.445 123.268 122.820 0.004 0.000 1.908 37 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 37 A C -0.995 176.591 177.584 0.003 0.000 1.378 37 A CA 2.041 54.079 52.037 0.002 0.000 0.613 37 A CB 0.594 19.595 19.000 0.001 0.000 1.053 37 A HN -0.105 7.926 8.150 0.007 0.124 0.484 38 A N -3.513 119.310 122.820 0.005 0.000 3.367 38 A HA -0.159 4.165 4.320 0.006 0.000 0.109 38 A C 0.567 178.156 177.584 0.009 0.000 1.346 38 A CA 0.741 52.781 52.037 0.006 0.000 1.555 38 A CB -0.707 18.295 19.000 0.004 0.000 1.386 38 A HN -0.385 7.851 8.150 0.007 -0.082 0.615 39 K N 0.090 120.495 120.400 0.007 0.000 2.000 39 K HA -0.277 4.049 4.320 0.010 0.000 0.218 39 K C 1.349 177.957 176.600 0.014 0.000 1.053 39 K CA 2.286 58.578 56.287 0.009 0.000 0.946 39 K CB 0.079 32.582 32.500 0.005 0.000 0.723 39 K HN 0.312 8.566 8.250 0.005 0.000 0.446 40 N N -4.985 113.722 118.700 0.012 0.000 2.143 40 N HA 0.060 4.821 4.740 0.034 0.000 0.222 40 N C -0.327 175.198 175.510 0.024 0.000 1.264 40 N CA -0.298 52.764 53.050 0.021 0.000 0.897 40 N CB 1.389 39.880 38.487 0.005 0.000 1.092 40 N HN -0.156 8.228 8.380 0.007 0.000 0.516 41 G N -1.693 107.116 108.800 0.016 0.000 2.232 41 G HA2 -0.301 3.737 3.960 0.013 0.000 0.226 41 G HA3 -0.301 3.672 3.960 0.021 0.000 0.226 41 G C -0.081 174.826 174.900 0.011 0.000 0.996 41 G CA 0.244 45.353 45.100 0.016 0.000 0.626 41 G HN 0.133 8.430 8.290 0.012 0.000 0.509 42 A N 0.146 122.971 122.820 0.008 0.000 1.871 42 A HA 0.340 4.951 4.320 0.007 -0.287 0.211 42 A C -1.208 176.376 177.584 0.001 0.000 1.207 42 A CA 0.449 52.488 52.037 0.004 0.000 0.620 42 A CB 1.522 20.522 19.000 -0.000 0.000 0.860 42 A HN -0.442 7.842 8.150 0.007 -0.130 0.450 43 D N -6.708 113.692 120.400 -0.000 0.000 2.804 43 D HA 0.047 4.685 4.640 -0.002 0.000 0.309 43 D C -2.172 174.127 176.300 -0.001 0.000 1.311 43 D CA -0.096 53.904 54.000 -0.002 0.000 0.765 43 D CB 2.490 43.288 40.800 -0.002 0.000 1.293 43 D HN -0.868 7.501 8.370 -0.001 0.000 0.434 44 M N -1.436 118.164 119.600 -0.001 0.000 1.676 44 M HA 0.231 4.713 4.480 0.003 0.000 0.177 44 M C -0.656 175.645 176.300 0.001 0.000 1.373 44 M CA 2.549 57.850 55.300 0.001 0.000 0.824 44 M CB 0.840 33.441 32.600 0.002 0.000 1.601 44 M HN 0.086 8.375 8.290 -0.002 0.000 0.602 45 S N 1.198 116.898 115.700 -0.001 0.000 2.355 45 S HA -0.293 4.176 4.470 -0.001 0.000 0.222 45 S C 1.296 175.895 174.600 -0.002 0.000 1.031 45 S CA 3.304 61.503 58.200 -0.002 0.000 0.993 45 S CB -0.213 62.985 63.200 -0.004 0.000 0.859 45 S HN 0.098 8.407 8.310 -0.002 0.000 0.453 46 Q N -0.007 119.792 119.800 -0.002 0.000 2.424 46 Q HA -0.009 4.331 4.340 0.001 0.000 0.204 46 Q C 1.485 177.486 176.000 0.002 0.000 0.933 46 Q CA 0.630 56.434 55.803 0.000 0.000 0.929 46 Q CB 0.124 28.862 28.738 -0.001 0.000 1.037 46 Q HN -0.385 8.060 8.270 -0.004 -0.177 0.511 47 L N 0.095 121.319 121.223 0.001 0.000 2.109 47 L HA -0.086 4.255 4.340 0.002 0.000 0.207 47 L C 1.600 178.472 176.870 0.003 0.000 1.086 47 L CA 2.287 57.128 54.840 0.002 0.000 0.760 47 L CB -0.108 41.952 42.059 0.001 0.000 0.910 47 L HN -0.008 8.193 8.230 0.000 0.029 0.437 48 G N -4.392 104.410 108.800 0.004 0.000 2.708 48 G HA2 -0.203 3.698 3.960 0.012 0.000 0.210 48 G HA3 -0.203 4.046 3.960 0.005 -0.286 0.210 48 G C -0.398 174.498 174.900 -0.005 0.000 1.141 48 G CA 1.501 46.603 45.100 0.005 0.000 0.788 48 G HN -0.067 8.225 8.290 0.003 0.000 0.531 49 c N -1.676 116.921 118.600 -0.004 0.000 2.958 49 c HA 0.124 4.685 4.570 -0.015 0.000 0.402 49 c C 0.607 174.695 174.090 -0.003 0.000 1.718 49 c CA 0.558 56.883 56.329 -0.008 0.000 2.267 49 c CB 0.151 42.658 42.510 -0.005 0.000 2.382 49 c HN -0.721 7.287 8.230 -0.001 0.222 0.598 50 L N 1.947 123.172 121.223 0.003 0.000 2.051 50 L HA -0.328 4.019 4.340 0.011 0.000 0.214 50 L C 1.202 178.075 176.870 0.006 0.000 1.076 50 L CA 3.620 58.465 54.840 0.009 0.000 0.758 50 L CB -0.571 41.498 42.059 0.015 0.000 0.890 50 L HN 0.171 8.404 8.230 0.004 0.000 0.433 51 K N -3.317 117.084 120.400 0.003 0.000 2.305 51 K HA -0.152 4.171 4.320 0.004 0.000 0.199 51 K C 1.989 178.584 176.600 -0.007 0.000 1.047 51 K CA 1.983 58.270 56.287 0.000 0.000 0.976 51 K CB 0.009 32.508 32.500 -0.002 0.000 0.765 51 K HN -0.627 7.623 8.250 0.002 0.002 0.474 52 A N -0.505 122.308 122.820 -0.012 0.000 2.119 52 A HA -0.094 4.205 4.320 -0.035 0.000 0.217 52 A C 0.947 178.516 177.584 -0.026 0.000 1.153 52 A CA 2.238 54.258 52.037 -0.028 0.000 0.692 52 A CB -1.135 17.845 19.000 -0.035 0.000 0.799 52 A HN -0.048 7.910 8.150 -0.008 0.188 0.458 53 c N -1.498 117.095 118.600 -0.012 0.000 2.422 53 c HA -0.379 4.185 4.570 -0.010 0.000 0.279 53 c C 1.840 175.929 174.090 -0.002 0.000 1.305 53 c CA 2.605 58.931 56.329 -0.006 0.000 1.757 53 c CB -1.443 41.068 42.510 0.001 0.000 1.962 53 c HN 0.087 8.151 8.230 -0.007 0.162 0.499 54 V N -0.734 119.183 119.914 0.003 0.000 2.759 54 V HA -0.403 3.731 4.120 0.023 0.000 0.256 54 V C 1.451 177.553 176.094 0.013 0.000 1.080 54 V CA 2.921 65.232 62.300 0.017 0.000 1.101 54 V CB -0.273 31.568 31.823 0.030 0.000 0.698 54 V HN -0.823 7.350 8.190 0.001 0.018 0.477 55 M N -1.183 118.409 119.600 -0.013 0.000 2.134 55 M HA -0.349 4.118 4.480 -0.023 0.000 0.262 55 M C 1.656 177.943 176.300 -0.021 0.000 1.076 55 M CA 3.836 59.115 55.300 -0.034 0.000 1.143 55 M CB 0.141 32.687 32.600 -0.090 0.000 1.346 55 M HN -0.561 7.544 8.290 -0.021 0.173 0.421 56 K N -3.779 116.609 120.400 -0.020 0.000 2.362 56 K HA -0.245 4.236 4.320 -0.002 -0.162 0.200 56 K C 2.614 179.213 176.600 -0.000 0.000 1.046 56 K CA 2.600 58.882 56.287 -0.008 0.000 0.952 56 K CB -0.847 31.647 32.500 -0.010 0.000 0.753 56 K HN -0.399 7.835 8.250 -0.027 0.000 0.466 57 R N 0.905 121.407 120.500 0.004 0.000 2.115 57 R HA -0.172 4.171 4.340 0.004 0.000 0.226 57 R C 0.834 177.143 176.300 0.014 0.000 1.100 57 R CA 2.163 58.268 56.100 0.009 0.000 0.980 57 R CB 0.060 30.369 30.300 0.016 0.000 0.875 57 R HN -0.347 7.761 8.270 0.003 0.164 0.445 58 I N -6.482 114.101 120.570 0.022 0.000 3.884 58 I HA 0.307 4.494 4.170 0.029 0.000 0.330 58 I C -1.083 175.038 176.117 0.006 0.000 1.451 58 I CA -0.531 60.788 61.300 0.030 0.000 1.165 58 I CB -0.103 37.939 38.000 0.070 0.000 1.097 58 I HN -0.665 7.433 8.210 0.020 0.125 0.404 59 E N -1.674 118.523 120.200 -0.006 0.000 2.340 59 E HA -0.406 3.934 4.350 -0.018 0.000 0.240 59 E C -1.599 174.979 176.600 -0.037 0.000 1.154 59 E CA 1.209 57.592 56.400 -0.028 0.000 0.717 59 E CB -2.878 26.791 29.700 -0.051 0.000 1.250 59 E HN -0.341 7.833 8.360 -0.001 0.185 0.386 60 M N -3.900 115.704 119.600 0.005 0.000 2.296 60 M HA 0.096 4.607 4.480 0.051 0.000 0.291 60 M C -2.200 174.168 176.300 0.114 0.000 1.013 60 M CA 0.720 56.045 55.300 0.041 0.000 1.089 60 M CB 3.327 35.907 32.600 -0.033 0.000 1.677 60 M HN -0.462 7.831 8.290 0.004 0.000 0.584 61 L N -1.091 120.165 121.223 0.055 0.000 2.415 61 L HA 0.711 5.317 4.340 -0.006 -0.270 0.268 61 L C -1.516 175.379 176.870 0.041 0.000 0.984 61 L CA -1.088 53.759 54.840 0.012 0.000 0.853 61 L CB 1.867 43.889 42.059 -0.062 0.000 1.215 61 L HN -0.727 7.521 8.230 0.030 0.000 0.419 62 K N 7.585 128.032 120.400 0.078 0.000 2.319 62 K HA 0.265 4.613 4.320 0.047 0.000 0.237 62 K C 0.036 176.644 176.600 0.013 0.000 1.113 62 K CA -1.380 54.948 56.287 0.067 0.000 1.072 62 K CB -0.996 31.591 32.500 0.145 0.000 1.734 62 K HN -0.007 8.296 8.250 0.089 0.000 0.429 63 G N 4.279 113.075 108.800 -0.007 0.000 5.229 63 G HA2 -0.475 3.474 3.960 -0.017 0.000 0.250 63 G HA3 -0.475 3.476 3.960 -0.014 0.000 0.250 63 G C -0.636 174.241 174.900 -0.040 0.000 1.380 63 G CA 1.991 47.080 45.100 -0.019 0.000 0.933 63 G HN 0.152 8.439 8.290 -0.004 0.000 0.731 64 T N -1.047 113.475 114.554 -0.055 0.000 3.192 64 T HA 0.135 4.437 4.350 -0.080 0.000 0.295 64 T C -0.601 174.018 174.700 -0.134 0.000 0.947 64 T CA -1.267 60.785 62.100 -0.081 0.000 0.916 64 T CB 1.297 70.128 68.868 -0.062 0.000 1.169 64 T HN -0.202 7.960 8.240 -0.046 0.051 0.540 65 E N 3.497 123.602 120.200 -0.158 0.000 2.014 65 E HA 0.292 4.432 4.350 -0.350 0.000 0.275 65 E C -1.957 174.361 176.600 -0.471 0.000 0.997 65 E CA -1.585 54.614 56.400 -0.335 0.000 0.804 65 E CB 0.072 29.607 29.700 -0.275 0.000 1.090 65 E HN -0.581 7.596 8.360 -0.096 0.125 0.401 66 L N 6.877 127.810 121.223 -0.483 0.000 2.283 66 L HA 0.071 4.179 4.340 -0.386 0.000 0.287 66 L C -1.694 174.839 176.870 -0.560 0.000 1.073 66 L CA -0.092 54.470 54.840 -0.464 0.000 0.822 66 L CB 0.172 41.995 42.059 -0.394 0.000 1.186 66 L HN 0.035 8.019 8.230 -0.409 0.000 0.436 67 Y N 6.153 126.301 120.300 -0.253 0.000 2.719 67 Y HA 0.273 4.727 4.550 -0.161 0.000 0.335 67 Y C -0.944 174.787 175.900 -0.281 0.000 1.198 67 Y CA -0.821 57.154 58.100 -0.209 0.000 1.274 67 Y CB 1.952 40.321 38.460 -0.153 0.000 1.500 67 Y HN 0.370 8.537 8.280 -0.188 0.000 0.616 68 V N -2.870 117.003 119.914 -0.068 0.000 3.605 68 V HA 0.075 4.036 4.120 -0.264 0.000 0.262 68 V C 0.373 176.123 176.094 -0.573 0.000 1.741 68 V CA 0.849 62.947 62.300 -0.337 0.000 1.097 68 V CB 0.737 32.319 31.823 -0.400 0.000 0.934 68 V HN 0.004 8.226 8.190 0.053 0.000 0.373 69 E N 1.552 121.579 120.200 -0.289 0.000 2.049 69 E HA -0.198 4.118 4.350 -0.056 0.000 0.198 69 E C -0.936 175.623 176.600 -0.069 0.000 1.007 69 E CA 5.011 61.335 56.400 -0.128 0.000 0.809 69 E CB -1.901 27.789 29.700 -0.016 0.000 0.749 69 E HN 0.514 8.802 8.360 -0.120 0.000 0.450 70 P HA -0.149 4.283 4.420 0.021 0.000 0.219 70 P C 1.079 178.394 177.300 0.026 0.000 1.146 70 P CA 2.529 65.625 63.100 -0.007 0.000 0.808 70 P CB -0.485 31.204 31.700 -0.020 0.000 0.779 71 V N -0.890 119.001 119.914 -0.039 0.000 2.453 71 V HA -0.365 3.805 4.120 0.082 0.000 0.247 71 V C 1.968 178.140 176.094 0.129 0.000 1.048 71 V CA 4.077 66.391 62.300 0.024 0.000 1.049 71 V CB -0.479 31.324 31.823 -0.034 0.000 0.672 71 V HN -0.861 7.117 8.190 -0.129 0.134 0.457 72 Y N -2.282 118.070 120.300 0.086 0.000 2.384 72 Y HA -0.419 4.178 4.550 0.078 0.000 0.289 72 Y C 1.951 177.883 175.900 0.054 0.000 1.152 72 Y CA 1.359 59.501 58.100 0.070 0.000 1.258 72 Y CB -1.335 37.159 38.460 0.058 0.000 0.979 72 Y HN -0.233 7.867 8.280 -0.145 0.094 0.549 73 K N -3.472 117.047 120.400 0.197 0.000 2.166 73 K HA -0.113 4.494 4.320 0.126 -0.211 0.201 73 K C 1.988 178.645 176.600 0.094 0.000 1.052 73 K CA 2.269 58.635 56.287 0.133 0.000 0.969 73 K CB 0.375 32.945 32.500 0.116 0.000 0.761 73 K HN -0.714 7.471 8.250 0.170 0.167 0.459 74 M N -2.502 117.131 119.600 0.056 0.000 2.334 74 M HA -0.049 4.364 4.480 -0.111 0.000 0.266 74 M C 1.675 177.862 176.300 -0.187 0.000 1.082 74 M CA 2.957 58.162 55.300 -0.159 0.000 1.141 74 M CB 0.284 32.681 32.600 -0.337 0.000 1.380 74 M HN -0.878 7.368 8.290 0.088 0.097 0.440 75 I N -0.123 120.467 120.570 0.034 0.000 2.530 75 I HA -0.458 3.836 4.170 0.205 0.000 0.257 75 I C 2.057 178.229 176.117 0.092 0.000 1.179 75 I CA 3.555 64.944 61.300 0.148 0.000 1.440 75 I CB -0.586 37.549 38.000 0.224 0.000 1.087 75 I HN 0.278 8.554 8.210 0.109 0.000 0.440 76 E N -1.082 119.147 120.200 0.048 0.000 2.031 76 E HA -0.373 4.004 4.350 0.046 0.000 0.193 76 E C 1.419 178.032 176.600 0.021 0.000 0.994 76 E CA 3.238 59.662 56.400 0.041 0.000 0.800 76 E CB -0.268 29.460 29.700 0.047 0.000 0.752 76 E HN -0.519 7.721 8.360 0.052 0.151 0.447 77 V N -1.369 118.538 119.914 -0.011 0.000 2.426 77 V HA -0.234 3.893 4.120 0.011 0.000 0.242 77 V C 1.936 177.969 176.094 -0.101 0.000 1.036 77 V CA 2.994 65.287 62.300 -0.011 0.000 1.044 77 V CB 0.022 31.887 31.823 0.071 0.000 0.688 77 V HN -0.829 7.347 8.190 -0.024 0.000 0.462 78 V N -2.694 117.053 119.914 -0.278 0.000 2.527 78 V HA -0.424 3.446 4.120 -0.415 0.000 0.255 78 V C -0.274 175.504 176.094 -0.527 0.000 1.081 78 V CA 3.472 65.465 62.300 -0.511 0.000 1.092 78 V CB -0.410 30.872 31.823 -0.902 0.000 0.673 78 V HN 0.087 8.078 8.190 -0.331 0.000 0.470 79 H N -3.434 115.516 119.070 -0.201 0.000 2.474 79 H HA 0.081 4.567 4.556 -0.116 0.000 0.250 79 H C -1.469 173.823 175.328 -0.061 0.000 1.307 79 H CA -1.828 54.151 56.048 -0.115 0.000 1.058 79 H CB -0.620 29.097 29.762 -0.075 0.000 1.693 79 H HN -0.809 7.410 8.280 -0.036 0.040 0.552 80 A N -0.008 122.812 122.820 -0.000 0.000 2.477 80 A HA 0.062 4.396 4.320 0.024 0.000 0.246 80 A C -0.576 177.020 177.584 0.020 0.000 1.078 80 A CA 1.321 53.365 52.037 0.012 0.000 0.770 80 A CB 0.598 19.597 19.000 -0.002 0.000 1.011 80 A HN -0.685 7.372 8.150 -0.062 0.056 0.494 81 G N 4.573 113.387 108.800 0.023 0.000 3.432 81 G HA2 -0.107 3.862 3.960 0.015 0.000 0.188 81 G HA3 -0.107 3.867 3.960 0.024 0.000 0.188 81 G C -1.178 173.734 174.900 0.020 0.000 2.301 81 G CA -0.277 44.835 45.100 0.021 0.000 1.337 81 G HN 0.361 8.664 8.290 0.023 0.000 0.406 82 N N 2.053 120.767 118.700 0.025 0.000 2.404 82 N HA 0.255 5.002 4.740 0.011 0.000 0.297 82 N C -0.368 175.149 175.510 0.012 0.000 1.163 82 N CA -1.039 52.020 53.050 0.015 0.000 0.864 82 N CB 2.007 40.502 38.487 0.013 0.000 1.247 82 N HN -0.057 8.345 8.380 0.036 0.000 0.510 83 A N 0.467 123.289 122.820 0.004 0.000 1.935 83 A HA -0.156 4.165 4.320 0.003 0.000 0.214 83 A C 0.760 178.338 177.584 -0.011 0.000 1.178 83 A CA 2.196 54.232 52.037 -0.001 0.000 0.640 83 A CB -0.311 18.687 19.000 -0.003 0.000 0.825 83 A HN 0.511 8.663 8.150 0.003 0.000 0.447 84 D N -1.699 118.693 120.400 -0.013 0.000 2.234 84 D HA -0.158 4.466 4.640 -0.027 0.000 0.205 84 D C 1.377 177.658 176.300 -0.032 0.000 0.962 84 D CA 2.768 56.755 54.000 -0.022 0.000 0.855 84 D CB -0.317 40.473 40.800 -0.018 0.000 0.951 84 D HN 0.253 8.618 8.370 -0.008 0.000 0.500 85 D N -0.027 120.359 120.400 -0.024 0.000 2.182 85 D HA -0.237 4.377 4.640 -0.044 0.000 0.201 85 D C 1.821 178.059 176.300 -0.103 0.000 0.986 85 D CA 3.574 57.551 54.000 -0.039 0.000 0.847 85 D CB -0.314 40.491 40.800 0.008 0.000 0.942 85 D HN 0.335 8.699 8.370 -0.010 0.000 0.467 86 I N -2.254 118.277 120.570 -0.066 0.000 2.500 86 I HA -0.326 3.751 4.170 -0.155 0.000 0.252 86 I C 1.439 177.512 176.117 -0.075 0.000 1.142 86 I CA 2.876 64.129 61.300 -0.078 0.000 1.451 86 I CB 0.048 38.042 38.000 -0.011 0.000 1.093 86 I HN -0.716 7.457 8.210 -0.030 0.019 0.430 87 Q N -1.471 118.293 119.800 -0.062 0.000 2.369 87 Q HA -0.214 4.079 4.340 -0.080 0.000 0.206 87 Q C 2.582 178.546 176.000 -0.060 0.000 0.963 87 Q CA 2.084 57.848 55.803 -0.064 0.000 0.894 87 Q CB -0.362 28.345 28.738 -0.052 0.000 0.965 87 Q HN -0.621 7.494 8.270 -0.050 0.124 0.475 88 L N 0.819 122.004 121.223 -0.064 0.000 2.034 88 L HA -0.173 4.144 4.340 -0.037 0.000 0.203 88 L C 1.362 178.206 176.870 -0.044 0.000 1.074 88 L CA 2.922 57.730 54.840 -0.053 0.000 0.748 88 L CB -0.072 41.952 42.059 -0.058 0.000 0.905 88 L HN 0.161 8.190 8.230 -0.075 0.156 0.439 89 V N -1.492 118.370 119.914 -0.086 0.000 2.568 89 V HA -0.646 3.461 4.120 -0.022 0.000 0.253 89 V C 1.866 178.023 176.094 0.105 0.000 1.072 89 V CA 4.090 66.371 62.300 -0.031 0.000 1.084 89 V CB -0.642 31.095 31.823 -0.142 0.000 0.676 89 V HN -0.724 7.374 8.190 -0.153 0.000 0.469 90 K N -0.437 120.004 120.400 0.067 0.000 2.032 90 K HA -0.339 4.172 4.320 0.319 0.000 0.209 90 K C 2.514 179.191 176.600 0.128 0.000 1.048 90 K CA 3.247 59.591 56.287 0.094 0.000 0.927 90 K CB -0.949 31.458 32.500 -0.155 0.000 0.712 90 K HN -0.536 7.679 8.250 -0.007 0.031 0.441 91 G N -2.369 106.460 108.800 0.047 0.000 2.448 91 G HA2 -0.106 3.892 3.960 0.062 0.000 0.218 91 G HA3 -0.106 3.868 3.960 0.023 0.000 0.218 91 G C 1.199 176.148 174.900 0.082 0.000 1.135 91 G CA 1.449 46.582 45.100 0.054 0.000 0.784 91 G HN -0.612 7.684 8.290 0.009 0.000 0.543 92 I N 2.145 122.765 120.570 0.083 0.000 2.179 92 I HA -0.539 3.657 4.170 0.044 0.000 0.242 92 I C 1.514 177.702 176.117 0.119 0.000 1.088 92 I CA 3.459 64.805 61.300 0.077 0.000 1.357 92 I CB -0.160 37.868 38.000 0.045 0.000 1.051 92 I HN -0.523 7.604 8.210 0.073 0.126 0.409 93 A N -1.318 121.620 122.820 0.197 0.000 1.972 93 A HA -0.341 3.999 4.320 0.033 0.000 0.219 93 A C 1.437 179.110 177.584 0.148 0.000 1.169 93 A CA 3.177 55.311 52.037 0.162 0.000 0.635 93 A CB -0.777 18.373 19.000 0.250 0.000 0.810 93 A HN -0.315 7.980 8.150 0.241 0.000 0.446 94 N N -2.969 115.833 118.700 0.170 0.000 2.104 94 N HA -0.331 4.511 4.740 0.169 0.000 0.190 94 N C 1.751 177.315 175.510 0.090 0.000 1.024 94 N CA 3.516 56.652 53.050 0.142 0.000 0.853 94 N CB -0.775 37.786 38.487 0.123 0.000 1.008 94 N HN -0.507 7.853 8.380 0.186 0.131 0.424 95 E N -0.361 119.876 120.200 0.060 0.000 2.204 95 E HA -0.130 4.241 4.350 0.036 0.000 0.194 95 E C 1.071 177.681 176.600 0.016 0.000 0.989 95 E CA 2.476 58.896 56.400 0.033 0.000 0.824 95 E CB -0.375 29.337 29.700 0.020 0.000 0.756 95 E HN -0.378 8.021 8.360 0.065 0.000 0.477 96 c N -3.741 114.848 118.600 -0.018 0.000 2.485 96 c HA -0.091 4.434 4.570 -0.074 0.000 0.277 96 c C 2.069 176.225 174.090 0.110 0.000 1.376 96 c CA 2.021 58.292 56.329 -0.097 0.000 1.759 96 c CB -0.723 41.450 42.510 -0.561 0.000 1.970 96 c HN -0.816 7.265 8.230 -0.010 0.144 0.509 97 I N 1.360 122.037 120.570 0.180 0.000 2.333 97 I HA -0.488 3.831 4.170 0.248 0.000 0.246 97 I C 1.693 177.863 176.117 0.090 0.000 1.106 97 I CA 4.162 65.573 61.300 0.185 0.000 1.411 97 I CB -0.162 37.929 38.000 0.151 0.000 1.082 97 I HN -0.098 8.089 8.210 0.141 0.107 0.420 98 E N -0.984 119.257 120.200 0.069 0.000 2.409 98 E HA -0.316 4.056 4.350 0.035 0.000 0.198 98 E C 1.146 177.767 176.600 0.034 0.000 1.024 98 E CA 2.803 59.229 56.400 0.043 0.000 0.861 98 E CB -0.539 29.184 29.700 0.038 0.000 0.788 98 E HN -0.128 8.278 8.360 0.076 0.000 0.521 99 N N -1.694 117.031 118.700 0.042 0.000 2.368 99 N HA -0.052 4.702 4.740 0.023 0.000 0.178 99 N C 0.588 176.120 175.510 0.036 0.000 1.021 99 N CA 1.910 54.979 53.050 0.032 0.000 0.875 99 N CB 0.203 38.704 38.487 0.024 0.000 1.020 99 N HN -0.618 7.622 8.380 0.056 0.173 0.433 100 A N -0.924 121.934 122.820 0.062 0.000 2.119 100 A HA -0.086 4.258 4.320 0.040 0.000 0.216 100 A C -0.471 177.121 177.584 0.014 0.000 1.152 100 A CA 0.810 52.879 52.037 0.053 0.000 0.708 100 A CB 0.374 19.439 19.000 0.108 0.000 0.805 100 A HN -0.314 7.891 8.150 0.092 0.000 0.460 101 K N -2.903 117.505 120.400 0.013 0.000 2.945 101 K HA -0.403 3.980 4.320 -0.008 -0.068 0.248 101 K C -0.245 176.332 176.600 -0.039 0.000 0.911 101 K CA 0.668 56.949 56.287 -0.010 0.000 0.672 101 K CB -3.004 29.493 32.500 -0.005 0.000 1.291 101 K HN -0.155 8.070 8.250 0.033 0.044 0.483 102 G N -2.466 106.297 108.800 -0.063 0.000 2.363 102 G HA2 -0.414 3.469 3.960 -0.129 0.000 0.286 102 G HA3 -0.414 3.473 3.960 -0.121 0.000 0.286 102 G C -0.197 174.660 174.900 -0.071 0.000 0.975 102 G CA 0.381 45.421 45.100 -0.100 0.000 1.309 102 G HN 0.200 8.418 8.290 -0.052 0.040 0.491 103 E N 1.798 121.966 120.200 -0.053 0.000 2.451 103 E HA -0.062 4.269 4.350 -0.032 0.000 0.256 103 E C 0.663 177.236 176.600 -0.045 0.000 1.294 103 E CA 0.056 56.433 56.400 -0.039 0.000 1.005 103 E CB 0.703 30.388 29.700 -0.026 0.000 0.990 103 E HN -0.471 7.859 8.360 -0.050 0.000 0.505 104 T N -4.099 110.435 114.554 -0.033 0.000 2.852 104 T HA -0.142 4.186 4.350 -0.037 0.000 0.256 104 T C -0.166 174.516 174.700 -0.030 0.000 1.038 104 T CA 1.942 64.023 62.100 -0.032 0.000 1.141 104 T CB 0.450 69.304 68.868 -0.023 0.000 0.869 104 T HN -0.009 8.215 8.240 -0.026 0.000 0.439 105 D N 2.117 122.502 120.400 -0.025 0.000 2.350 105 D HA 0.022 4.650 4.640 -0.021 0.000 0.249 105 D C 0.712 176.996 176.300 -0.027 0.000 1.119 105 D CA -0.034 53.952 54.000 -0.022 0.000 0.886 105 D CB 1.949 42.739 40.800 -0.015 0.000 1.195 105 D HN -0.597 7.760 8.370 -0.022 0.000 0.437 106 E N 4.770 124.954 120.200 -0.027 0.000 2.012 106 E HA -0.422 3.902 4.350 -0.043 0.000 0.197 106 E C 1.421 178.005 176.600 -0.026 0.000 1.007 106 E CA 3.668 60.049 56.400 -0.032 0.000 0.816 106 E CB 0.202 29.886 29.700 -0.026 0.000 0.762 106 E HN 0.403 8.749 8.360 -0.022 0.000 0.451 107 c N -1.827 116.763 118.600 -0.017 0.000 2.403 107 c HA -0.203 4.423 4.570 -0.010 -0.063 0.282 107 c C 2.366 176.452 174.090 -0.008 0.000 1.297 107 c CA 2.907 59.230 56.329 -0.010 0.000 1.785 107 c CB -1.906 40.600 42.510 -0.006 0.000 1.963 107 c HN 0.059 8.326 8.230 -0.015 -0.045 0.507 108 N N 0.587 119.280 118.700 -0.011 0.000 2.171 108 N HA -0.180 4.559 4.740 -0.002 0.000 0.184 108 N C 1.936 177.442 175.510 -0.005 0.000 1.021 108 N CA 3.033 56.079 53.050 -0.007 0.000 0.854 108 N CB -0.314 38.167 38.487 -0.011 0.000 0.994 108 N HN -0.437 8.010 8.380 -0.015 -0.076 0.426 109 I N -0.418 120.140 120.570 -0.020 0.000 2.179 109 I HA -0.425 3.734 4.170 -0.019 0.000 0.242 109 I C 1.913 178.032 176.117 0.003 0.000 1.088 109 I CA 4.107 65.391 61.300 -0.028 0.000 1.357 109 I CB -0.212 37.743 38.000 -0.075 0.000 1.051 109 I HN 0.083 8.197 8.210 -0.028 0.080 0.409 110 G N -2.040 106.758 108.800 -0.005 0.000 2.402 110 G HA2 -0.425 3.565 3.960 0.049 0.000 0.216 110 G HA3 -0.425 3.661 3.960 0.005 -0.123 0.216 110 G C 0.491 175.422 174.900 0.053 0.000 1.162 110 G CA 1.850 46.966 45.100 0.027 0.000 0.777 110 G HN -0.050 8.228 8.290 -0.020 0.000 0.539 111 N N 1.139 119.856 118.700 0.028 0.000 2.149 111 N HA -0.346 4.405 4.740 0.020 0.000 0.188 111 N C 2.047 177.575 175.510 0.031 0.000 1.019 111 N CA 3.063 56.127 53.050 0.023 0.000 0.857 111 N CB 0.075 38.569 38.487 0.012 0.000 0.997 111 N HN -0.154 8.235 8.380 0.015 0.000 0.426 112 K N -1.090 119.336 120.400 0.043 0.000 2.116 112 K HA -0.208 4.129 4.320 0.028 0.000 0.203 112 K C 2.227 178.868 176.600 0.068 0.000 1.052 112 K CA 2.103 58.418 56.287 0.046 0.000 0.952 112 K CB -0.318 32.209 32.500 0.044 0.000 0.729 112 K HN -0.583 7.678 8.250 0.041 0.014 0.446 113 Y N 0.415 120.688 120.300 -0.044 0.000 2.395 113 Y HA -0.064 4.456 4.550 -0.049 0.000 0.293 113 Y C 2.227 178.092 175.900 -0.059 0.000 1.123 113 Y CA 2.753 60.813 58.100 -0.066 0.000 1.227 113 Y CB 0.198 38.591 38.460 -0.112 0.000 1.012 113 Y HN -0.155 8.149 8.280 0.178 0.082 0.552 114 T N 0.200 114.771 114.554 0.028 0.000 2.809 114 T HA -0.340 3.990 4.350 -0.033 0.000 0.260 114 T C 1.429 176.127 174.700 -0.003 0.000 1.039 114 T CA 3.858 65.956 62.100 -0.003 0.000 1.141 114 T CB -0.058 68.821 68.868 0.018 0.000 0.869 114 T HN 0.260 8.422 8.240 0.079 0.125 0.437 115 D N 1.784 122.183 120.400 -0.002 0.000 2.137 115 D HA -0.410 4.232 4.640 0.002 0.000 0.189 115 D C 1.171 177.467 176.300 -0.007 0.000 0.998 115 D CA 4.068 58.068 54.000 -0.001 0.000 0.839 115 D CB 0.150 40.952 40.800 0.003 0.000 0.962 115 D HN -0.612 7.763 8.370 0.008 0.000 0.446 116 c N -0.697 117.888 118.600 -0.026 0.000 2.413 116 c HA -0.294 4.267 4.570 -0.015 0.000 0.276 116 c C 1.620 175.706 174.090 -0.007 0.000 1.248 116 c CA 3.227 59.538 56.329 -0.030 0.000 1.742 116 c CB -1.855 40.618 42.510 -0.063 0.000 2.017 116 c HN -0.686 7.524 8.230 -0.034 0.000 0.481 117 Y N 0.152 120.319 120.300 -0.222 0.000 2.333 117 Y HA -0.248 4.173 4.550 -0.215 0.000 0.290 117 Y C 1.732 177.552 175.900 -0.133 0.000 1.144 117 Y CA 2.028 59.995 58.100 -0.221 0.000 1.228 117 Y CB -0.231 38.051 38.460 -0.297 0.000 0.985 117 Y HN -0.696 7.485 8.280 -0.013 0.091 0.542 118 I N -3.139 117.414 120.570 -0.029 0.000 2.584 118 I HA -0.312 3.848 4.170 -0.117 -0.060 0.255 118 I C 2.565 178.693 176.117 0.019 0.000 1.145 118 I CA 1.587 62.861 61.300 -0.043 0.000 1.462 118 I CB -1.005 36.983 38.000 -0.021 0.000 1.102 118 I HN -0.367 7.697 8.210 0.009 0.152 0.433 119 E N 0.926 121.130 120.200 0.006 0.000 2.072 119 E HA -0.237 4.131 4.350 0.030 0.000 0.191 119 E C 1.776 178.380 176.600 0.007 0.000 0.985 119 E CA 2.585 58.993 56.400 0.014 0.000 0.801 119 E CB -0.178 29.525 29.700 0.005 0.000 0.750 119 E HN -0.430 7.827 8.360 -0.004 0.100 0.452 120 K N -3.031 117.356 120.400 -0.021 0.000 2.063 120 K HA -0.037 4.275 4.320 -0.014 0.000 0.204 120 K C 1.500 178.074 176.600 -0.043 0.000 1.039 120 K CA 0.856 57.125 56.287 -0.031 0.000 0.957 120 K CB 0.411 32.889 32.500 -0.036 0.000 0.764 120 K HN -0.281 7.949 8.250 -0.033 0.000 0.447 121 L N -1.713 119.433 121.223 -0.129 0.000 2.513 121 L HA 0.037 4.351 4.340 -0.043 0.000 0.222 121 L C -0.539 176.355 176.870 0.039 0.000 1.096 121 L CA 0.360 55.119 54.840 -0.134 0.000 0.857 121 L CB 0.666 42.479 42.059 -0.409 0.000 1.026 121 L HN -0.428 7.682 8.230 -0.200 0.000 0.469 122 F N -5.981 113.854 119.950 -0.192 0.000 2.635 122 F HA -0.472 4.144 4.527 -0.088 -0.142 0.502 122 F C -1.569 174.156 175.800 -0.124 0.000 0.538 122 F CA 1.536 59.466 58.000 -0.117 0.000 1.064 122 F CB -0.985 37.974 39.000 -0.069 0.000 1.751 122 F HN -0.478 7.717 8.300 -0.054 0.072 0.268 123 S N 0.000 115.350 115.700 -0.584 0.000 2.498 123 S HA 0.000 4.112 4.470 -0.597 0.000 0.327 123 S CA 0.000 57.836 58.200 -0.607 0.000 1.107 123 S CB 0.000 62.880 63.200 -0.533 0.000 0.593 123 S HN 0.000 7.932 8.310 -0.386 0.146 0.517