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 1l3n_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 4.326 4.320 0.009 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 T N -0.851 113.715 114.554 0.021 0.000 3.004 2 T HA -0.026 4.435 4.350 0.036 -0.089 0.243 2 T C -0.599 174.115 174.700 0.024 0.000 1.020 2 T CA 1.754 63.872 62.100 0.029 0.000 1.145 2 T CB 0.994 69.882 68.868 0.034 0.000 0.876 2 T HN -0.148 8.103 8.240 0.017 0.000 0.449 3 K N 0.863 121.271 120.400 0.013 0.000 2.244 3 K HA 0.593 5.049 4.320 -0.027 -0.152 0.260 3 K C -2.102 174.496 176.600 -0.004 0.000 0.951 3 K CA -1.241 55.042 56.287 -0.006 0.000 0.826 3 K CB 2.060 34.558 32.500 -0.003 0.000 1.108 3 K HN -0.437 7.821 8.250 0.014 0.000 0.433 4 A N 5.398 128.218 122.820 -0.001 0.000 2.569 4 A HA 0.802 5.268 4.320 -0.015 -0.155 0.290 4 A C -2.818 174.781 177.584 0.025 0.000 1.136 4 A CA -1.700 50.334 52.037 -0.005 0.000 0.710 4 A CB 4.070 23.048 19.000 -0.037 0.000 1.303 4 A HN 0.976 9.124 8.150 -0.003 0.000 0.413 5 V N -5.331 114.589 119.914 0.009 0.000 3.164 5 V HA 1.083 5.427 4.120 0.134 -0.143 0.313 5 V C -2.249 173.862 176.094 0.027 0.000 1.188 5 V CA -3.390 58.945 62.300 0.059 0.000 1.058 5 V CB 4.513 36.355 31.823 0.031 0.000 1.110 5 V HN 0.832 9.005 8.190 -0.028 0.000 0.453 6 A N -0.609 122.272 122.820 0.101 0.000 2.599 6 A HA 0.603 5.081 4.320 0.004 -0.156 0.281 6 A C -1.848 175.795 177.584 0.100 0.000 1.137 6 A CA -0.556 51.524 52.037 0.071 0.000 0.767 6 A CB 1.807 20.871 19.000 0.107 0.000 1.266 6 A HN 0.631 8.870 8.150 0.150 0.000 0.420 7 V N 1.387 121.333 119.914 0.054 0.000 2.405 7 V HA 0.457 4.813 4.120 0.071 -0.193 0.264 7 V C -1.543 174.578 176.094 0.045 0.000 1.048 7 V CA -0.938 61.394 62.300 0.053 0.000 0.966 7 V CB -0.072 31.770 31.823 0.032 0.000 1.015 7 V HN 0.398 8.605 8.190 0.029 0.000 0.477 8 L N 7.529 128.791 121.223 0.066 0.000 2.350 8 L HA 0.189 4.683 4.340 0.014 -0.146 0.275 8 L C -0.749 176.135 176.870 0.022 0.000 1.099 8 L CA -0.249 54.616 54.840 0.040 0.000 0.808 8 L CB 0.681 42.783 42.059 0.072 0.000 1.149 8 L HN 0.365 8.508 8.230 0.090 0.141 0.442 9 K N 0.163 120.561 120.400 -0.003 0.000 2.607 9 K HA 0.552 5.057 4.320 -0.003 -0.187 0.287 9 K C -1.269 175.315 176.600 -0.026 0.000 0.996 9 K CA -0.666 55.616 56.287 -0.009 0.000 0.876 9 K CB 3.911 36.409 32.500 -0.004 0.000 1.496 9 K HN 0.695 8.828 8.250 -0.019 0.106 0.415 10 G N 1.178 109.962 108.800 -0.026 0.000 4.234 10 G HA2 0.090 4.031 3.960 -0.032 0.000 0.206 10 G HA3 0.090 4.174 3.960 -0.045 -0.150 0.206 10 G C -0.785 174.099 174.900 -0.026 0.000 1.204 10 G CA 1.665 46.745 45.100 -0.033 0.000 0.998 10 G HN 0.227 8.506 8.290 -0.019 0.000 0.417 11 D N 2.122 122.508 120.400 -0.024 0.000 2.120 11 D HA -0.120 4.508 4.640 -0.019 0.000 0.202 11 D C 0.872 177.164 176.300 -0.013 0.000 0.972 11 D CA 1.596 55.584 54.000 -0.019 0.000 0.837 11 D CB 0.299 41.088 40.800 -0.019 0.000 0.989 11 D HN -0.184 8.171 8.370 -0.026 0.000 0.469 12 G N -1.975 106.818 108.800 -0.011 0.000 3.426 12 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.196 12 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.196 12 G C -1.980 172.917 174.900 -0.004 0.000 1.763 12 G CA -0.009 45.087 45.100 -0.007 0.000 1.210 12 G HN -0.456 7.826 8.290 -0.013 0.000 0.472 13 P HA 0.019 4.439 4.420 -0.001 0.000 0.217 13 P C -0.313 176.983 177.300 -0.005 0.000 1.150 13 P CA 1.019 64.116 63.100 -0.004 0.000 0.832 13 P CB 0.210 31.907 31.700 -0.006 0.000 0.787 14 V N 1.556 121.464 119.914 -0.011 0.000 2.439 14 V HA -0.021 4.255 4.120 -0.013 -0.164 0.271 14 V C -1.283 174.811 176.094 0.001 0.000 1.040 14 V CA 0.755 63.048 62.300 -0.012 0.000 1.002 14 V CB -0.579 31.229 31.823 -0.025 0.000 1.000 14 V HN -0.411 7.771 8.190 -0.013 0.000 0.477 15 Q N 6.187 125.995 119.800 0.014 0.000 2.309 15 Q HA 0.619 5.116 4.340 0.026 -0.142 0.273 15 Q C -1.893 174.137 176.000 0.050 0.000 1.040 15 Q CA -2.119 53.701 55.803 0.028 0.000 0.834 15 Q CB 4.241 32.992 28.738 0.022 0.000 1.345 15 Q HN 0.984 9.263 8.270 0.015 0.000 0.414 16 G N 0.071 108.916 108.800 0.076 0.000 2.417 16 G HA2 0.798 4.996 3.960 0.093 0.000 0.334 16 G HA3 0.798 4.858 3.960 0.166 0.000 0.334 16 G C -1.569 173.388 174.900 0.096 0.000 1.150 16 G CA -1.955 43.211 45.100 0.109 0.000 0.923 16 G HN 0.682 8.881 8.290 0.068 0.133 0.485 17 I N 1.586 122.211 120.570 0.092 0.000 2.931 17 I HA 0.193 4.408 4.170 0.076 0.000 0.322 17 I C -1.276 174.888 176.117 0.078 0.000 1.446 17 I CA -0.818 60.529 61.300 0.077 0.000 0.825 17 I CB -0.207 37.828 38.000 0.059 0.000 2.195 17 I HN -0.139 8.124 8.210 0.089 0.000 0.608 18 I N 3.900 124.540 120.570 0.116 0.000 2.529 18 I HA -0.043 4.226 4.170 0.011 -0.092 0.284 18 I C -1.265 174.886 176.117 0.057 0.000 1.082 18 I CA -2.182 59.170 61.300 0.087 0.000 1.406 18 I CB -0.756 37.370 38.000 0.210 0.000 1.405 18 I HN 0.177 8.481 8.210 0.157 0.000 0.548 19 N N 6.203 124.786 118.700 -0.194 0.000 2.444 19 N HA 0.326 5.107 4.740 -0.142 -0.126 0.262 19 N C -1.655 173.451 175.510 -0.673 0.000 0.974 19 N CA -0.572 52.245 53.050 -0.387 0.000 0.933 19 N CB 2.662 40.788 38.487 -0.602 0.000 1.137 19 N HN 0.772 8.867 8.380 -0.296 0.107 0.498 20 F N 4.705 124.390 119.950 -0.442 0.000 2.361 20 F HA 0.253 4.680 4.527 -0.375 -0.125 0.364 20 F C -1.197 174.378 175.800 -0.375 0.000 1.120 20 F CA -0.885 56.901 58.000 -0.357 0.000 1.102 20 F CB 0.581 39.485 39.000 -0.160 0.000 1.183 20 F HN 1.012 9.258 8.300 0.095 0.111 0.476 21 E N 4.031 124.003 120.200 -0.381 0.000 2.187 21 E HA 0.728 5.232 4.350 -0.078 -0.201 0.268 21 E C -1.823 174.788 176.600 0.018 0.000 0.896 21 E CA -1.664 54.639 56.400 -0.162 0.000 0.766 21 E CB 3.891 33.483 29.700 -0.180 0.000 1.142 21 E HN 0.779 8.787 8.360 -0.587 0.000 0.408 22 Q N 5.703 125.537 119.800 0.057 0.000 2.339 22 Q HA 0.593 5.167 4.340 0.094 -0.177 0.268 22 Q C 0.681 176.726 176.000 0.075 0.000 1.027 22 Q CA -1.817 54.034 55.803 0.080 0.000 0.759 22 Q CB 3.264 32.050 28.738 0.079 0.000 1.244 22 Q HN 0.897 9.084 8.270 0.043 0.108 0.464 23 K N 4.831 125.283 120.400 0.086 0.000 2.211 23 K HA -0.176 4.192 4.320 0.082 0.000 0.204 23 K C -0.199 176.434 176.600 0.056 0.000 1.047 23 K CA 2.373 58.706 56.287 0.076 0.000 0.935 23 K CB 0.209 32.754 32.500 0.076 0.000 0.728 23 K HN 0.678 8.986 8.250 0.097 0.000 0.452 24 E N -2.174 118.058 120.200 0.052 0.000 2.431 24 E HA 0.140 4.512 4.350 0.036 0.000 0.268 24 E C -0.951 175.674 176.600 0.042 0.000 0.953 24 E CA -1.489 54.936 56.400 0.041 0.000 0.810 24 E CB 2.582 32.305 29.700 0.039 0.000 1.369 24 E HN -0.671 7.672 8.360 0.059 0.053 0.440 25 S N -1.541 114.178 115.700 0.032 0.000 2.593 25 S HA -0.034 4.585 4.470 0.038 -0.127 0.217 25 S C -0.764 173.858 174.600 0.036 0.000 0.966 25 S CA 1.404 59.622 58.200 0.030 0.000 0.914 25 S CB 0.596 63.803 63.200 0.012 0.000 0.776 25 S HN 0.356 8.682 8.310 0.026 0.000 0.523 26 N N -2.715 116.011 118.700 0.042 0.000 2.143 26 N HA 0.164 4.942 4.740 0.063 0.000 0.222 26 N C -0.079 175.467 175.510 0.061 0.000 1.264 26 N CA -0.236 52.845 53.050 0.051 0.000 0.897 26 N CB 1.420 39.928 38.487 0.035 0.000 1.092 26 N HN -0.382 7.950 8.380 0.040 0.072 0.516 27 G N 0.958 109.795 108.800 0.061 0.000 2.580 27 G HA2 0.182 4.175 3.960 0.056 0.000 0.278 27 G HA3 0.182 4.179 3.960 0.063 0.000 0.278 27 G C -2.683 172.261 174.900 0.074 0.000 1.212 27 G CA -1.494 43.644 45.100 0.063 0.000 0.939 27 G HN -0.923 7.403 8.290 0.060 0.000 0.513 28 P HA -0.235 4.229 4.420 0.073 0.000 0.268 28 P C -1.067 176.286 177.300 0.089 0.000 1.204 28 P CA -0.460 62.685 63.100 0.074 0.000 0.768 28 P CB 0.460 32.198 31.700 0.063 0.000 0.842 29 V N 5.009 124.979 119.914 0.093 0.000 2.364 29 V HA -0.154 4.172 4.120 0.097 -0.147 0.252 29 V C -0.765 175.361 176.094 0.052 0.000 1.075 29 V CA 0.135 62.494 62.300 0.097 0.000 1.033 29 V CB -0.694 31.222 31.823 0.154 0.000 1.116 29 V HN -0.217 8.028 8.190 0.091 0.000 0.488 30 K N 9.087 129.538 120.400 0.084 0.000 2.310 30 K HA 0.210 4.731 4.320 0.065 -0.162 0.290 30 K C -1.726 174.826 176.600 -0.080 0.000 1.077 30 K CA -0.439 55.925 56.287 0.128 0.000 0.922 30 K CB 0.987 33.682 32.500 0.325 0.000 1.057 30 K HN 0.711 9.030 8.250 0.116 0.000 0.479 31 V N 8.370 128.116 119.914 -0.280 0.000 2.320 31 V HA 0.385 3.997 4.120 -1.111 -0.158 0.265 31 V C -2.349 173.548 176.094 -0.328 0.000 1.048 31 V CA -1.489 60.366 62.300 -0.742 0.000 0.865 31 V CB 1.005 32.188 31.823 -1.067 0.000 1.043 31 V HN 0.704 8.800 8.190 -0.156 0.000 0.474 32 W N 6.576 127.681 121.300 -0.324 0.000 2.820 32 W HA 0.791 5.373 4.660 -0.235 -0.062 0.350 32 W C -2.138 174.280 176.519 -0.169 0.000 1.116 32 W CA -2.974 54.241 57.345 -0.217 0.000 1.146 32 W CB 2.863 32.240 29.460 -0.140 0.000 1.433 32 W HN 0.791 8.472 8.180 -0.831 0.000 0.561 33 G N -1.280 107.629 108.800 0.182 0.000 2.373 33 G HA2 -0.151 3.957 3.960 0.248 0.000 0.250 33 G HA3 -0.151 3.845 3.960 0.061 0.000 0.250 33 G C -3.212 171.715 174.900 0.044 0.000 1.304 33 G CA 0.511 45.691 45.100 0.133 0.000 0.948 33 G HN 0.608 8.893 8.290 0.149 0.094 0.474 34 S N -1.124 114.596 115.700 0.033 0.000 2.547 34 S HA 0.762 5.347 4.470 -0.024 -0.129 0.270 34 S C -1.501 173.123 174.600 0.039 0.000 1.150 34 S CA -1.318 56.890 58.200 0.014 0.000 0.850 34 S CB 2.449 65.663 63.200 0.023 0.000 1.118 34 S HN -0.093 8.248 8.310 0.051 0.000 0.461 35 I N -0.159 120.437 120.570 0.043 0.000 2.321 35 I HA 0.639 5.021 4.170 0.075 -0.167 0.291 35 I C -1.527 174.611 176.117 0.036 0.000 0.998 35 I CA -1.582 59.759 61.300 0.067 0.000 1.227 35 I CB 0.565 38.633 38.000 0.113 0.000 1.368 35 I HN 0.666 8.887 8.210 0.019 0.000 0.466 36 K N 4.474 124.892 120.400 0.029 0.000 2.182 36 K HA 0.586 5.084 4.320 0.012 -0.170 0.262 36 K C 0.226 176.829 176.600 0.005 0.000 0.957 36 K CA -2.165 54.131 56.287 0.015 0.000 0.842 36 K CB 1.968 34.479 32.500 0.017 0.000 1.099 36 K HN 0.767 9.039 8.250 0.036 0.000 0.438 37 G N 1.531 110.327 108.800 -0.007 0.000 2.229 37 G HA2 -0.306 3.649 3.960 -0.010 0.000 0.189 37 G HA3 -0.306 3.717 3.960 -0.014 -0.071 0.189 37 G C -0.444 174.431 174.900 -0.041 0.000 1.000 37 G CA -0.117 44.973 45.100 -0.016 0.000 0.663 37 G HN 0.427 8.595 8.290 -0.005 0.119 0.493 38 L N -1.115 120.067 121.223 -0.068 0.000 2.456 38 L HA 0.011 4.234 4.340 -0.194 0.000 0.246 38 L C -0.022 176.800 176.870 -0.079 0.000 1.238 38 L CA 0.864 55.612 54.840 -0.153 0.000 0.826 38 L CB 0.411 42.325 42.059 -0.241 0.000 1.150 38 L HN -0.317 7.820 8.230 -0.048 0.065 0.514 39 T N -2.886 111.622 114.554 -0.076 0.000 2.952 39 T HA 0.065 4.439 4.350 0.040 0.000 0.286 39 T C -0.469 174.341 174.700 0.183 0.000 1.024 39 T CA -2.111 60.022 62.100 0.055 0.000 1.029 39 T CB 1.718 70.631 68.868 0.075 0.000 1.094 39 T HN 0.089 8.188 8.240 -0.235 0.000 0.515 40 E N 3.704 123.993 120.200 0.148 0.000 2.461 40 E HA -0.364 4.230 4.350 0.126 -0.168 0.263 40 E C 0.826 177.540 176.600 0.190 0.000 1.143 40 E CA 1.889 58.374 56.400 0.141 0.000 0.994 40 E CB 0.681 30.426 29.700 0.076 0.000 0.973 40 E HN 0.320 8.740 8.360 0.099 0.000 0.457 41 G N 1.691 110.556 108.800 0.107 0.000 2.631 41 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.504 41 G HA3 -0.366 3.563 3.960 -0.051 0.000 0.504 41 G C -2.066 172.791 174.900 -0.072 0.000 1.306 41 G CA -0.958 44.140 45.100 -0.003 0.000 0.897 41 G HN -0.231 8.112 8.290 0.089 0.000 0.520 42 L N 1.623 122.744 121.223 -0.170 0.000 2.461 42 L HA 0.090 4.559 4.340 -0.035 -0.150 0.272 42 L C 0.044 176.632 176.870 -0.469 0.000 1.197 42 L CA 0.809 55.550 54.840 -0.164 0.000 0.836 42 L CB 0.671 42.673 42.059 -0.096 0.000 1.105 42 L HN 0.155 8.303 8.230 -0.137 0.000 0.477 43 H N -2.144 116.970 119.070 0.074 0.000 2.996 43 H HA 0.171 4.817 4.556 0.088 -0.038 0.368 43 H C -0.104 175.284 175.328 0.100 0.000 1.185 43 H CA -1.018 55.087 56.048 0.095 0.000 1.160 43 H CB 4.715 34.546 29.762 0.115 0.000 1.820 43 H HN 0.596 8.926 8.280 0.082 0.000 0.547 44 G N 0.398 109.311 108.800 0.188 0.000 2.134 44 G HA2 -0.298 3.700 3.960 -0.215 0.000 0.253 44 G HA3 -0.298 3.856 3.960 0.176 -0.088 0.253 44 G C -1.749 173.143 174.900 -0.013 0.000 0.960 44 G CA 1.504 46.603 45.100 -0.001 0.000 0.922 44 G HN 0.571 8.897 8.290 0.217 0.094 0.394 45 F N 8.288 127.924 119.950 -0.523 0.000 2.787 45 F HA 0.712 5.346 4.527 -0.172 -0.210 0.340 45 F C -2.325 173.116 175.800 -0.599 0.000 1.232 45 F CA -0.796 56.983 58.000 -0.367 0.000 1.051 45 F CB 3.353 42.301 39.000 -0.088 0.000 1.330 45 F HN -0.595 7.466 8.300 -0.630 -0.139 0.522 46 H N 3.579 122.588 119.070 -0.102 0.000 2.960 46 H HA 0.665 5.359 4.556 0.056 -0.104 0.338 46 H C -1.427 173.832 175.328 -0.115 0.000 1.261 46 H CA -1.761 54.233 56.048 -0.089 0.000 1.136 46 H CB 3.857 33.369 29.762 -0.416 0.000 1.875 46 H HN -0.022 7.831 8.280 -0.712 0.000 0.550 47 V N 0.585 120.494 119.914 -0.007 0.000 2.239 47 V HA 0.279 4.586 4.120 0.089 -0.134 0.267 47 V C -0.180 175.847 176.094 -0.111 0.000 1.056 47 V CA -1.184 61.129 62.300 0.022 0.000 0.830 47 V CB -1.473 30.407 31.823 0.095 0.000 1.090 47 V HN 0.574 8.723 8.190 -0.068 0.000 0.459 48 H N 7.270 126.301 119.070 -0.066 0.000 2.790 48 H HA -0.007 4.501 4.556 -0.080 0.000 0.358 48 H C 0.366 175.689 175.328 -0.007 0.000 1.103 48 H CA 1.781 57.803 56.048 -0.043 0.000 1.426 48 H CB 1.081 30.848 29.762 0.007 0.000 1.424 48 H HN 0.745 9.205 8.280 0.299 0.000 0.599 49 E N 3.638 123.888 120.200 0.084 0.000 2.016 49 E HA -0.185 4.217 4.350 0.087 0.000 0.190 49 E C 0.221 176.991 176.600 0.283 0.000 0.985 49 E CA 2.393 58.851 56.400 0.096 0.000 0.802 49 E CB 0.405 30.083 29.700 -0.035 0.000 0.762 49 E HN 0.670 9.042 8.360 0.020 0.000 0.448 50 F N -1.657 118.381 119.950 0.146 0.000 2.443 50 F HA 0.107 4.684 4.527 0.084 0.000 0.353 50 F C 1.953 177.784 175.800 0.052 0.000 1.101 50 F CA -0.879 57.182 58.000 0.103 0.000 1.226 50 F CB -0.219 38.862 39.000 0.135 0.000 1.140 50 F HN -0.681 7.788 8.300 0.282 0.000 0.557 51 G N 1.398 110.305 108.800 0.177 0.000 2.491 51 G HA2 -0.438 3.555 3.960 0.055 0.000 0.218 51 G HA3 -0.438 3.541 3.960 0.032 0.000 0.218 51 G C -0.344 174.588 174.900 0.053 0.000 1.180 51 G CA 1.237 46.379 45.100 0.071 0.000 0.774 51 G HN 0.392 8.771 8.290 0.148 0.000 0.562 52 D N -1.907 118.517 120.400 0.040 0.000 3.450 52 D HA -0.360 4.268 4.640 -0.021 0.000 0.202 52 D C -0.914 175.397 176.300 0.018 0.000 1.070 52 D CA 0.968 54.973 54.000 0.009 0.000 0.743 52 D CB 0.082 40.868 40.800 -0.025 0.000 1.157 52 D HN -0.045 8.335 8.370 0.018 0.000 0.557 53 N N 3.313 122.007 118.700 -0.010 0.000 2.167 53 N HA 0.051 4.774 4.740 -0.028 0.000 0.234 53 N C 0.616 176.111 175.510 -0.024 0.000 1.312 53 N CA 0.123 53.159 53.050 -0.024 0.000 0.861 53 N CB 1.340 39.808 38.487 -0.032 0.000 1.217 53 N HN 0.066 8.436 8.380 -0.017 0.000 0.504 54 T N 3.078 117.620 114.554 -0.019 0.000 2.699 54 T HA -0.351 3.986 4.350 -0.021 0.000 0.268 54 T C 0.737 175.427 174.700 -0.017 0.000 1.036 54 T CA 3.604 65.693 62.100 -0.019 0.000 1.147 54 T CB -0.593 68.264 68.868 -0.019 0.000 0.862 54 T HN 0.136 8.366 8.240 -0.016 0.000 0.446 55 A N -0.387 122.424 122.820 -0.015 0.000 2.067 55 A HA 0.038 4.350 4.320 -0.014 0.000 0.217 55 A C -0.216 177.353 177.584 -0.026 0.000 1.156 55 A CA 0.007 52.034 52.037 -0.016 0.000 0.683 55 A CB 0.744 19.737 19.000 -0.011 0.000 0.808 55 A HN 0.056 8.187 8.150 -0.011 0.013 0.455 56 G N -3.235 105.544 108.800 -0.034 0.000 2.788 56 G HA2 -0.199 3.774 3.960 -0.044 0.000 0.301 56 G HA3 -0.199 3.737 3.960 -0.040 0.000 0.301 56 G C -0.422 174.438 174.900 -0.067 0.000 1.000 56 G CA -0.967 44.106 45.100 -0.045 0.000 1.267 56 G HN -0.301 7.777 8.290 -0.032 0.193 0.578 57 c N -1.751 116.799 118.600 -0.084 0.000 4.233 57 c HA -0.418 4.064 4.570 -0.148 0.000 0.292 57 c C 0.306 174.304 174.090 -0.153 0.000 1.469 57 c CA 0.649 56.896 56.329 -0.137 0.000 2.013 57 c CB -2.373 40.044 42.510 -0.156 0.000 1.282 57 c HN 0.448 8.636 8.230 -0.071 0.000 0.796 58 T N -0.194 114.300 114.554 -0.098 0.000 3.056 58 T HA -0.026 4.263 4.350 -0.101 0.000 0.243 58 T C 1.641 176.307 174.700 -0.056 0.000 0.995 58 T CA 3.217 65.269 62.100 -0.080 0.000 1.091 58 T CB 0.681 69.520 68.868 -0.050 0.000 0.990 58 T HN 0.136 8.301 8.240 -0.070 0.033 0.464 59 S N 2.976 118.665 115.700 -0.018 0.000 2.524 59 S HA 0.081 4.578 4.470 0.045 0.000 0.216 59 S C 1.479 176.149 174.600 0.117 0.000 0.987 59 S CA 1.915 60.144 58.200 0.048 0.000 0.909 59 S CB -0.342 62.893 63.200 0.058 0.000 0.781 59 S HN 0.271 8.567 8.310 -0.022 0.000 0.521 60 A N 0.898 123.749 122.820 0.052 0.000 2.285 60 A HA -0.243 4.460 4.320 0.223 -0.249 0.214 60 A C -0.690 176.984 177.584 0.151 0.000 1.188 60 A CA 0.766 52.870 52.037 0.112 0.000 0.707 60 A CB -0.634 18.326 19.000 -0.066 0.000 0.771 60 A HN 0.102 8.197 8.150 -0.023 0.041 0.488 61 G N -3.918 104.876 108.800 -0.010 0.000 3.409 61 G HA2 -0.187 3.261 3.960 -0.853 0.000 0.686 61 G HA3 -0.187 3.424 3.960 -0.581 0.000 0.686 61 G C -3.013 171.563 174.900 -0.540 0.000 1.017 61 G CA -0.934 43.824 45.100 -0.570 0.000 0.854 61 G HN -0.498 7.671 8.290 0.035 0.142 0.508 62 P HA -0.092 4.254 4.420 -0.124 0.000 0.226 62 P C -1.519 175.461 177.300 -0.533 0.000 1.783 62 P CA -0.667 62.147 63.100 -0.477 0.000 0.980 62 P CB -1.571 29.860 31.700 -0.448 0.000 1.967 63 H N -4.095 114.657 119.070 -0.530 0.000 2.889 63 H HA -0.418 3.867 4.556 -0.452 0.000 0.324 63 H C -0.484 174.585 175.328 -0.432 0.000 1.274 63 H CA -0.365 55.371 56.048 -0.519 0.000 1.176 63 H CB -2.384 27.039 29.762 -0.565 0.000 1.479 63 H HN 0.239 8.370 8.280 -0.085 0.097 0.438 64 F N -1.794 117.984 119.950 -0.287 0.000 2.665 64 F HA -0.045 4.310 4.527 -0.287 0.000 0.360 64 F C 0.103 175.754 175.800 -0.248 0.000 1.168 64 F CA -0.921 56.882 58.000 -0.328 0.000 1.366 64 F CB -2.933 35.754 39.000 -0.522 0.000 1.592 64 F HN 0.268 8.413 8.300 -0.259 0.000 0.610 65 N N 0.177 118.843 118.700 -0.055 0.000 2.453 65 N HA 0.089 5.009 4.740 -0.017 -0.190 0.253 65 N C -0.468 175.037 175.510 -0.009 0.000 1.252 65 N CA -1.409 51.620 53.050 -0.036 0.000 0.917 65 N CB 0.282 38.743 38.487 -0.043 0.000 1.117 65 N HN -0.319 7.868 8.380 -0.158 0.098 0.442 66 P HA -0.063 4.360 4.420 0.005 0.000 0.216 66 P C 0.217 177.529 177.300 0.021 0.000 1.153 66 P CA 1.453 64.561 63.100 0.014 0.000 0.844 66 P CB 0.455 32.169 31.700 0.023 0.000 0.787 67 L N -0.514 120.727 121.223 0.030 0.000 2.803 67 L HA 0.098 4.456 4.340 0.031 0.000 0.241 67 L C -1.100 175.813 176.870 0.073 0.000 1.404 67 L CA -1.295 53.569 54.840 0.040 0.000 1.211 67 L CB -2.073 40.004 42.059 0.031 0.000 1.585 67 L HN -0.175 8.072 8.230 0.027 0.000 0.430 68 S N -0.971 114.769 115.700 0.066 0.000 2.611 68 S HA -0.160 4.493 4.470 0.145 -0.097 0.317 68 S C -0.358 174.307 174.600 0.108 0.000 1.208 68 S CA 0.645 58.904 58.200 0.098 0.000 1.217 68 S CB 0.332 63.564 63.200 0.053 0.000 1.085 68 S HN -0.064 8.195 8.310 0.041 0.075 0.529 69 R N 6.730 127.324 120.500 0.157 0.000 3.319 69 R HA 0.432 4.806 4.340 0.057 0.000 0.126 69 R C -0.328 176.010 176.300 0.063 0.000 1.797 69 R CA 0.115 56.263 56.100 0.080 0.000 1.391 69 R CB 2.239 32.565 30.300 0.044 0.000 1.312 69 R HN 0.448 8.889 8.270 0.285 0.000 0.455 70 K N -2.521 117.867 120.400 -0.021 0.000 2.536 70 K HA 0.364 4.674 4.320 -0.017 0.000 0.269 70 K C -2.137 174.093 176.600 -0.617 0.000 0.965 70 K CA -2.028 54.175 56.287 -0.140 0.000 0.860 70 K CB 3.810 36.242 32.500 -0.112 0.000 1.423 70 K HN 0.149 8.370 8.250 -0.048 0.000 0.438 71 H N 1.575 120.130 119.070 -0.858 0.000 3.046 71 H HA -0.286 3.469 4.556 -1.605 -0.162 0.303 71 H C -0.587 174.506 175.328 -0.392 0.000 1.002 71 H CA 1.511 57.003 56.048 -0.927 0.000 1.460 71 H CB 0.550 30.077 29.762 -0.392 0.000 1.493 71 H HN -0.109 8.022 8.280 -0.247 0.000 0.559 72 G N 4.346 112.647 108.800 -0.832 0.000 3.187 72 G HA2 0.276 4.259 3.960 -0.376 0.000 0.175 72 G HA3 0.276 4.045 3.960 -0.318 0.000 0.175 72 G C -2.645 171.986 174.900 -0.449 0.000 1.112 72 G CA -0.669 44.142 45.100 -0.481 0.000 0.821 72 G HN -0.006 8.056 8.290 -0.910 -0.318 0.636 73 G N -3.554 105.112 108.800 -0.224 0.000 2.427 73 G HA2 0.264 4.352 3.960 -0.105 0.000 0.306 73 G HA3 0.264 4.165 3.960 -0.098 0.000 0.306 73 G C -2.189 172.671 174.900 -0.068 0.000 1.280 73 G CA 0.320 45.346 45.100 -0.123 0.000 0.837 73 G HN -0.596 7.588 8.290 -0.175 0.000 0.482 74 P HA -0.020 4.385 4.420 -0.024 0.000 0.251 74 P C -0.679 176.604 177.300 -0.028 0.000 1.251 74 P CA 0.649 63.734 63.100 -0.024 0.000 0.763 74 P CB -0.174 31.519 31.700 -0.011 0.000 1.067 75 K N -4.116 116.260 120.400 -0.040 0.000 2.308 75 K HA 0.119 4.422 4.320 -0.028 0.000 0.197 75 K C -0.284 176.289 176.600 -0.045 0.000 1.049 75 K CA 0.445 56.709 56.287 -0.037 0.000 0.991 75 K CB 0.737 33.215 32.500 -0.038 0.000 0.836 75 K HN 0.066 8.161 8.250 -0.055 0.122 0.500 76 D N -0.303 120.060 120.400 -0.062 0.000 2.419 76 D HA 0.274 4.883 4.640 -0.052 0.000 0.234 76 D C -0.784 175.481 176.300 -0.058 0.000 1.014 76 D CA -0.855 53.105 54.000 -0.066 0.000 0.919 76 D CB 3.286 44.026 40.800 -0.099 0.000 1.366 76 D HN -0.354 7.846 8.370 -0.073 0.126 0.490 77 E N 1.089 121.260 120.200 -0.047 0.000 2.170 77 E HA -0.236 4.094 4.350 -0.033 0.000 0.191 77 E C 1.108 177.682 176.600 -0.045 0.000 0.981 77 E CA 3.191 59.568 56.400 -0.037 0.000 0.830 77 E CB 0.265 29.950 29.700 -0.026 0.000 0.775 77 E HN 0.515 8.846 8.360 -0.048 0.000 0.470 78 E N -3.173 116.992 120.200 -0.059 0.000 2.511 78 E HA -0.204 4.124 4.350 -0.037 0.000 0.196 78 E C -0.354 176.186 176.600 -0.100 0.000 1.066 78 E CA -0.061 56.302 56.400 -0.062 0.000 0.871 78 E CB -1.664 28.000 29.700 -0.060 0.000 0.863 78 E HN 0.279 8.568 8.360 -0.064 0.032 0.520 79 R N -0.651 119.775 120.500 -0.124 0.000 2.587 79 R HA -0.325 4.009 4.340 -0.299 -0.174 0.268 79 R C 0.727 176.997 176.300 -0.050 0.000 0.978 79 R CA 1.316 57.320 56.100 -0.160 0.000 1.097 79 R CB -0.019 30.216 30.300 -0.109 0.000 0.917 79 R HN -0.688 7.427 8.270 -0.102 0.093 0.414 80 H N 1.874 120.928 119.070 -0.026 0.000 2.270 80 H HA -0.320 4.246 4.556 0.017 0.000 0.299 80 H C 0.832 176.157 175.328 -0.005 0.000 1.077 80 H CA 3.616 59.672 56.048 0.013 0.000 1.294 80 H CB 0.593 30.397 29.762 0.070 0.000 1.371 80 H HN 0.536 9.143 8.280 -0.133 -0.407 0.491 81 V N -7.019 112.973 119.914 0.129 0.000 5.547 81 V HA 0.020 4.160 4.120 0.033 0.000 0.110 81 V C -0.785 175.340 176.094 0.051 0.000 1.177 81 V CA 1.044 63.377 62.300 0.054 0.000 0.832 81 V CB 1.389 33.231 31.823 0.032 0.000 1.026 81 V HN -0.569 7.709 8.190 0.147 0.000 0.686 82 G N 2.469 111.301 108.800 0.052 0.000 4.126 82 G HA2 0.230 4.249 3.960 0.100 0.000 0.282 82 G HA3 0.230 4.240 3.960 0.084 0.000 0.282 82 G C -2.206 172.743 174.900 0.082 0.000 1.221 82 G CA -0.503 44.643 45.100 0.078 0.000 1.527 82 G HN 0.172 8.481 8.290 0.032 0.000 0.612 83 D N 4.700 125.159 120.400 0.097 0.000 2.467 83 D HA 0.321 5.160 4.640 0.332 0.000 0.220 83 D C -0.105 176.290 176.300 0.158 0.000 1.103 83 D CA -0.959 53.143 54.000 0.169 0.000 0.886 83 D CB -0.140 40.653 40.800 -0.012 0.000 1.025 83 D HN -0.590 7.762 8.370 0.068 0.059 0.514 84 L N 1.521 122.882 121.223 0.230 0.000 2.362 84 L HA -0.227 4.179 4.340 0.109 0.000 0.219 84 L C 1.250 178.184 176.870 0.107 0.000 1.134 84 L CA 1.282 56.219 54.840 0.162 0.000 0.807 84 L CB -0.553 41.638 42.059 0.220 0.000 0.927 84 L HN -0.261 8.156 8.230 0.313 0.000 0.447 85 G N -2.134 106.748 108.800 0.137 0.000 3.185 85 G HA2 -0.342 3.661 3.960 0.073 0.000 0.242 85 G HA3 -0.342 3.649 3.960 0.052 0.000 0.242 85 G C -1.982 172.990 174.900 0.120 0.000 1.754 85 G CA -0.121 45.035 45.100 0.092 0.000 1.225 85 G HN -0.304 8.082 8.290 0.222 0.038 0.539 86 N N 2.147 120.896 118.700 0.081 0.000 2.324 86 N HA 0.515 5.470 4.740 0.109 -0.150 0.285 86 N C -1.099 174.447 175.510 0.060 0.000 1.076 86 N CA -0.373 52.724 53.050 0.079 0.000 0.864 86 N CB 4.304 42.818 38.487 0.045 0.000 1.632 86 N HN -0.221 8.193 8.380 0.056 0.000 0.478 87 V N -2.091 117.879 119.914 0.094 0.000 2.435 87 V HA 0.407 4.526 4.120 -0.002 0.000 0.290 87 V C -1.859 174.295 176.094 0.101 0.000 1.030 87 V CA -1.539 60.792 62.300 0.052 0.000 0.881 87 V CB 1.745 33.567 31.823 -0.002 0.000 0.983 87 V HN 0.550 8.831 8.190 0.152 0.000 0.445 88 T N 6.502 121.095 114.554 0.065 0.000 2.771 88 T HA 0.275 4.887 4.350 0.106 -0.199 0.281 88 T C -0.865 173.892 174.700 0.095 0.000 0.982 88 T CA -1.795 60.352 62.100 0.079 0.000 0.978 88 T CB 0.910 69.798 68.868 0.033 0.000 0.930 88 T HN 0.396 8.652 8.240 0.028 0.000 0.447 89 A N 8.514 131.426 122.820 0.154 0.000 2.301 89 A HA 0.218 4.732 4.320 0.078 -0.147 0.298 89 A C -1.424 176.206 177.584 0.076 0.000 1.185 89 A CA -1.732 50.374 52.037 0.114 0.000 0.830 89 A CB 1.612 20.696 19.000 0.139 0.000 1.112 89 A HN 0.863 9.035 8.150 0.219 0.109 0.508 90 D N 4.181 124.609 120.400 0.047 0.000 2.354 90 D HA -0.182 4.478 4.640 0.032 0.000 0.238 90 D C 2.021 178.343 176.300 0.038 0.000 1.250 90 D CA -0.215 53.806 54.000 0.034 0.000 0.911 90 D CB 1.976 42.788 40.800 0.021 0.000 1.163 90 D HN 0.225 8.514 8.370 0.039 0.104 0.456 91 K N -0.939 119.479 120.400 0.030 0.000 2.218 91 K HA -0.361 3.979 4.320 0.034 0.000 0.205 91 K C 0.433 177.047 176.600 0.024 0.000 1.046 91 K CA 2.950 59.254 56.287 0.028 0.000 0.933 91 K CB -0.568 31.944 32.500 0.020 0.000 0.728 91 K HN 0.330 8.595 8.250 0.024 0.000 0.454 92 D N -2.662 117.750 120.400 0.020 0.000 2.347 92 D HA -0.076 4.572 4.640 0.013 0.000 0.215 92 D C 0.250 176.558 176.300 0.014 0.000 0.976 92 D CA 0.216 54.225 54.000 0.015 0.000 0.884 92 D CB 0.172 40.980 40.800 0.012 0.000 0.915 92 D HN -0.316 8.179 8.370 0.020 -0.114 0.526 93 G N -1.070 107.741 108.800 0.018 0.000 2.132 93 G HA2 -0.293 3.656 3.960 0.012 0.000 0.228 93 G HA3 -0.293 3.753 3.960 -0.001 -0.087 0.228 93 G C -1.310 173.594 174.900 0.007 0.000 1.000 93 G CA 0.069 45.174 45.100 0.008 0.000 0.693 93 G HN 0.114 8.235 8.290 0.026 0.184 0.515 94 V N 0.686 120.610 119.914 0.017 0.000 2.318 94 V HA 0.297 4.611 4.120 0.016 -0.185 0.271 94 V C -1.444 174.664 176.094 0.023 0.000 1.030 94 V CA -1.083 61.227 62.300 0.017 0.000 0.844 94 V CB -0.471 31.361 31.823 0.015 0.000 1.015 94 V HN -0.711 7.459 8.190 0.020 0.032 0.460 95 A N 8.467 131.302 122.820 0.026 0.000 2.276 95 A HA 0.531 5.029 4.320 0.030 -0.160 0.316 95 A C -2.059 175.521 177.584 -0.007 0.000 1.229 95 A CA -2.217 49.836 52.037 0.027 0.000 0.851 95 A CB 2.817 21.855 19.000 0.062 0.000 1.165 95 A HN 1.136 9.300 8.150 0.024 0.000 0.513 96 D N 4.451 124.839 120.400 -0.020 0.000 2.350 96 D HA 0.106 4.850 4.640 -0.030 -0.122 0.249 96 D C -0.957 175.288 176.300 -0.092 0.000 1.119 96 D CA 0.387 54.363 54.000 -0.040 0.000 0.886 96 D CB 1.860 42.642 40.800 -0.029 0.000 1.195 96 D HN 0.098 8.463 8.370 -0.008 0.000 0.437 97 V N 5.656 125.495 119.914 -0.126 0.000 2.417 97 V HA 0.276 4.250 4.120 -0.244 0.000 0.291 97 V C -1.218 174.825 176.094 -0.085 0.000 1.024 97 V CA -1.304 60.870 62.300 -0.209 0.000 0.861 97 V CB 2.200 33.800 31.823 -0.371 0.000 0.985 97 V HN 0.634 8.673 8.190 -0.081 0.103 0.436 98 S N 5.259 120.915 115.700 -0.073 0.000 2.630 98 S HA 0.116 4.728 4.470 0.102 -0.081 0.173 98 S C -1.533 173.059 174.600 -0.013 0.000 1.048 98 S CA -0.338 57.864 58.200 0.004 0.000 1.172 98 S CB -0.077 63.112 63.200 -0.018 0.000 1.638 98 S HN 0.307 8.552 8.310 -0.109 0.000 0.429 99 I N 2.702 123.248 120.570 -0.040 0.000 2.648 99 I HA 0.177 4.333 4.170 -0.023 0.000 0.304 99 I C -2.057 174.052 176.117 -0.013 0.000 1.009 99 I CA -1.809 59.469 61.300 -0.036 0.000 1.114 99 I CB 3.994 41.959 38.000 -0.058 0.000 1.293 99 I HN 0.332 8.495 8.210 -0.078 0.000 0.449 100 E N 3.981 124.184 120.200 0.005 0.000 2.081 100 E HA 0.140 4.664 4.350 0.030 -0.156 0.281 100 E C -0.736 175.876 176.600 0.021 0.000 0.986 100 E CA -1.413 55.001 56.400 0.023 0.000 0.796 100 E CB 0.454 30.174 29.700 0.033 0.000 1.085 100 E HN 0.274 8.635 8.360 0.001 0.000 0.398 101 D N 6.888 127.306 120.400 0.029 0.000 2.600 101 D HA 0.121 4.786 4.640 0.042 0.000 0.226 101 D C -0.542 175.790 176.300 0.052 0.000 1.119 101 D CA -0.135 53.895 54.000 0.051 0.000 1.051 101 D CB -1.331 39.527 40.800 0.095 0.000 1.106 101 D HN 0.867 9.150 8.370 0.023 0.100 0.491 102 S N 1.583 117.306 115.700 0.037 0.000 3.456 102 S HA -0.070 4.429 4.470 0.049 0.000 0.229 102 S C -0.519 174.096 174.600 0.025 0.000 1.416 102 S CA 0.436 58.658 58.200 0.036 0.000 1.197 102 S CB -1.282 61.935 63.200 0.028 0.000 1.201 102 S HN 0.027 8.316 8.310 0.029 0.039 0.479 103 V N -0.958 118.969 119.914 0.021 0.000 3.474 103 V HA 0.107 4.211 4.120 -0.027 0.000 0.195 103 V C -0.951 175.098 176.094 -0.075 0.000 1.431 103 V CA 0.342 62.628 62.300 -0.024 0.000 1.268 103 V CB 2.171 33.978 31.823 -0.026 0.000 1.195 103 V HN -0.037 8.093 8.190 0.041 0.084 0.542 104 I N -5.118 115.447 120.570 -0.010 0.000 3.449 104 I HA 0.398 4.503 4.170 -0.108 0.000 0.294 104 I C -1.601 174.634 176.117 0.197 0.000 1.163 104 I CA -2.343 58.974 61.300 0.029 0.000 1.010 104 I CB 2.621 40.630 38.000 0.014 0.000 1.307 104 I HN -0.792 7.439 8.210 0.034 0.000 0.518 105 S N -2.493 113.365 115.700 0.263 0.000 2.556 105 S HA 0.300 4.939 4.470 0.156 -0.076 0.271 105 S C 0.348 175.025 174.600 0.129 0.000 1.135 105 S CA -0.990 57.322 58.200 0.187 0.000 0.858 105 S CB 3.581 66.882 63.200 0.168 0.000 1.114 105 S HN -0.178 8.304 8.310 0.288 0.000 0.468 106 L N 1.658 122.935 121.223 0.091 0.000 2.156 106 L HA -0.130 4.236 4.340 0.044 0.000 0.208 106 L C -0.397 176.491 176.870 0.030 0.000 1.095 106 L CA 2.758 57.629 54.840 0.053 0.000 0.770 106 L CB 0.244 42.331 42.059 0.047 0.000 0.914 106 L HN 0.742 9.429 8.230 0.093 -0.402 0.439 107 S N -6.539 109.175 115.700 0.024 0.000 2.550 107 S HA 0.099 4.570 4.470 0.001 0.000 0.270 107 S C -0.636 173.951 174.600 -0.021 0.000 1.145 107 S CA -0.578 57.623 58.200 0.002 0.000 0.852 107 S CB 2.715 65.916 63.200 0.001 0.000 1.119 107 S HN -0.758 7.554 8.310 0.033 0.018 0.465 108 G N 2.747 111.521 108.800 -0.042 0.000 1.920 108 G HA2 -0.176 3.747 3.960 -0.062 0.000 0.210 108 G HA3 -0.176 3.716 3.960 -0.114 0.000 0.210 108 G C -1.381 173.457 174.900 -0.103 0.000 1.302 108 G CA 0.433 45.484 45.100 -0.082 0.000 1.333 108 G HN 0.245 8.516 8.290 -0.031 0.000 0.452 109 D N 1.059 121.340 120.400 -0.199 0.000 2.602 109 D HA 0.184 4.767 4.640 -0.094 0.000 0.284 109 D C 0.651 176.892 176.300 -0.098 0.000 1.065 109 D CA 0.703 54.589 54.000 -0.191 0.000 0.923 109 D CB 0.909 41.520 40.800 -0.315 0.000 1.373 109 D HN 0.359 8.547 8.370 -0.304 0.000 0.492 110 H N -0.421 118.663 119.070 0.023 0.000 2.372 110 H HA -0.008 4.564 4.556 0.028 0.000 0.301 110 H C 0.455 175.799 175.328 0.025 0.000 1.065 110 H CA 0.408 56.472 56.048 0.027 0.000 1.364 110 H CB 0.370 30.152 29.762 0.033 0.000 1.406 110 H HN -0.253 7.682 8.280 -0.575 0.000 0.521 111 S N -2.591 113.170 115.700 0.102 0.000 3.447 111 S HA -0.318 4.356 4.470 0.038 -0.181 0.371 111 S C 0.896 175.528 174.600 0.052 0.000 0.951 111 S CA 0.513 58.744 58.200 0.052 0.000 1.269 111 S CB -1.070 62.145 63.200 0.024 0.000 0.919 111 S HN -0.320 8.028 8.310 0.064 0.000 0.516 112 I N -8.075 112.531 120.570 0.059 0.000 3.176 112 I HA -0.111 4.083 4.170 0.040 0.000 0.275 112 I C 0.479 176.574 176.117 -0.036 0.000 1.298 112 I CA 0.696 62.012 61.300 0.027 0.000 1.445 112 I CB -0.010 38.014 38.000 0.040 0.000 1.075 112 I HN 0.165 8.428 8.210 0.088 0.000 0.482 113 I N 1.244 121.789 120.570 -0.041 0.000 2.821 113 I HA -0.422 3.668 4.170 -0.132 0.000 0.294 113 I C 0.899 176.986 176.117 -0.050 0.000 1.210 113 I CA 2.136 63.393 61.300 -0.072 0.000 1.430 113 I CB -2.046 35.926 38.000 -0.047 0.000 1.356 113 I HN -0.859 7.274 8.210 -0.012 0.069 0.563 114 G N 6.415 115.173 108.800 -0.070 0.000 2.307 114 G HA2 -0.362 3.573 3.960 -0.041 0.000 0.210 114 G HA3 -0.362 3.591 3.960 -0.011 0.000 0.210 114 G C -0.858 174.027 174.900 -0.025 0.000 1.005 114 G CA -0.250 44.829 45.100 -0.036 0.000 0.634 114 G HN -0.261 7.961 8.290 -0.114 0.000 0.496 115 R N 1.563 122.039 120.500 -0.040 0.000 2.707 115 R HA 0.087 4.616 4.340 0.058 -0.154 0.270 115 R C -0.572 175.715 176.300 -0.021 0.000 1.083 115 R CA 0.333 56.434 56.100 0.001 0.000 1.182 115 R CB 0.900 31.203 30.300 0.005 0.000 1.084 115 R HN -0.089 8.077 8.270 -0.067 0.064 0.528 116 T N 2.652 117.229 114.554 0.039 0.000 2.797 116 T HA 0.597 5.085 4.350 -0.012 -0.145 0.279 116 T C -1.500 173.232 174.700 0.053 0.000 0.991 116 T CA 0.001 62.118 62.100 0.028 0.000 0.979 116 T CB 1.455 70.346 68.868 0.038 0.000 0.943 116 T HN 0.395 8.686 8.240 0.086 0.000 0.444 117 L N 6.801 128.023 121.223 -0.003 0.000 2.322 117 L HA 0.884 5.433 4.340 -0.019 -0.221 0.279 117 L C -1.481 175.290 176.870 -0.165 0.000 1.036 117 L CA -1.469 53.335 54.840 -0.059 0.000 0.807 117 L CB 1.969 44.031 42.059 0.005 0.000 1.226 117 L HN 1.002 9.108 8.230 -0.024 0.110 0.433 118 V N 1.805 121.560 119.914 -0.266 0.000 2.577 118 V HA 0.448 4.557 4.120 -0.257 -0.143 0.303 118 V C -1.656 174.238 176.094 -0.333 0.000 1.042 118 V CA -1.500 60.640 62.300 -0.266 0.000 0.872 118 V CB 3.010 34.680 31.823 -0.256 0.000 0.998 118 V HN 0.120 8.121 8.190 -0.316 0.000 0.423 119 V N 8.021 127.801 119.914 -0.223 0.000 2.432 119 V HA 0.491 4.823 4.120 -0.003 -0.214 0.275 119 V C -1.533 174.590 176.094 0.048 0.000 1.043 119 V CA -2.939 59.344 62.300 -0.027 0.000 0.925 119 V CB 1.270 33.127 31.823 0.057 0.000 0.985 119 V HN 0.385 8.464 8.190 -0.184 0.000 0.466 120 H N 8.573 127.670 119.070 0.044 0.000 2.567 120 H HA 0.487 5.215 4.556 0.062 -0.134 0.345 120 H C 0.623 176.057 175.328 0.177 0.000 1.169 120 H CA -1.290 54.819 56.048 0.101 0.000 1.227 120 H CB 3.216 33.065 29.762 0.145 0.000 1.607 120 H HN 0.247 8.634 8.280 0.385 0.124 0.534 121 E N 1.751 122.121 120.200 0.283 0.000 2.049 121 E HA -0.382 4.095 4.350 0.212 0.000 0.198 121 E C 0.503 177.320 176.600 0.362 0.000 1.007 121 E CA 3.572 60.124 56.400 0.254 0.000 0.809 121 E CB 0.651 30.442 29.700 0.152 0.000 0.749 121 E HN 0.495 8.886 8.360 0.231 0.108 0.450 122 K N -2.953 117.588 120.400 0.235 0.000 2.306 122 K HA 0.345 4.671 4.320 0.010 0.000 0.236 122 K C -1.353 175.261 176.600 0.022 0.000 1.013 122 K CA -1.623 54.714 56.287 0.084 0.000 0.857 122 K CB 2.589 35.123 32.500 0.057 0.000 1.214 122 K HN 0.086 8.478 8.250 0.236 0.000 0.449 123 A N -0.136 122.639 122.820 -0.075 0.000 2.425 123 A HA 0.033 4.423 4.320 -0.056 -0.104 0.242 123 A C 0.125 177.717 177.584 0.012 0.000 1.077 123 A CA 0.028 52.033 52.037 -0.054 0.000 0.781 123 A CB 0.719 19.672 19.000 -0.078 0.000 1.020 123 A HN 0.302 8.393 8.150 -0.098 0.000 0.494 124 D N 2.642 123.076 120.400 0.057 0.000 2.350 124 D HA 0.003 4.891 4.640 0.090 -0.193 0.249 124 D C 0.169 176.518 176.300 0.082 0.000 1.119 124 D CA 1.196 55.265 54.000 0.114 0.000 0.886 124 D CB 0.816 41.764 40.800 0.247 0.000 1.195 124 D HN 0.128 8.942 8.370 0.060 -0.408 0.437 125 D N 4.573 125.017 120.400 0.074 0.000 2.317 125 D HA -0.004 4.655 4.640 0.032 0.000 0.211 125 D C -0.070 176.268 176.300 0.064 0.000 0.966 125 D CA 1.173 55.204 54.000 0.051 0.000 0.876 125 D CB 0.537 41.356 40.800 0.032 0.000 0.927 125 D HN 0.489 8.784 8.370 0.064 0.113 0.519 126 L N -5.022 116.280 121.223 0.132 0.000 3.597 126 L HA -0.531 3.761 4.340 -0.080 0.000 0.440 126 L C -0.144 176.709 176.870 -0.027 0.000 1.277 126 L CA 0.442 55.292 54.840 0.016 0.000 0.852 126 L CB -2.393 39.641 42.059 -0.042 0.000 1.708 126 L HN -0.087 8.226 8.230 0.224 0.051 0.885 127 G N -4.523 104.335 108.800 0.097 0.000 2.729 127 G HA2 -0.446 3.637 3.960 0.070 0.000 0.216 127 G HA3 -0.446 3.564 3.960 -0.047 -0.078 0.216 127 G C -0.928 173.978 174.900 0.011 0.000 1.252 127 G CA 0.434 45.550 45.100 0.027 0.000 0.751 127 G HN -0.079 8.359 8.290 0.246 0.000 0.527 128 K N 4.466 124.866 120.400 -0.001 0.000 3.277 128 K HA -0.047 4.269 4.320 -0.006 0.000 0.280 128 K C -0.304 176.298 176.600 0.002 0.000 1.182 128 K CA -0.612 55.673 56.287 -0.004 0.000 1.219 128 K CB -1.776 30.717 32.500 -0.011 0.000 1.373 128 K HN -0.528 7.634 8.250 -0.008 0.083 0.392 129 G N 0.116 108.920 108.800 0.007 0.000 2.510 129 G HA2 -0.037 3.960 3.960 0.003 0.000 0.212 129 G HA3 -0.037 4.021 3.960 0.004 -0.096 0.212 129 G C 0.051 174.950 174.900 -0.002 0.000 1.151 129 G CA -0.333 44.769 45.100 0.003 0.000 0.817 129 G HN 0.144 8.326 8.290 0.010 0.113 0.534 130 G N -0.105 108.693 108.800 -0.003 0.000 2.165 130 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.226 130 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.226 130 G C -1.437 173.459 174.900 -0.006 0.000 1.035 130 G CA -0.315 44.783 45.100 -0.004 0.000 0.744 130 G HN -0.194 8.095 8.290 -0.001 0.000 0.501 131 N N -1.437 117.257 118.700 -0.010 0.000 2.509 131 N HA 0.192 4.926 4.740 -0.010 0.000 0.280 131 N C -0.761 174.738 175.510 -0.018 0.000 1.306 131 N CA -1.498 51.544 53.050 -0.014 0.000 0.782 131 N CB 2.677 41.154 38.487 -0.017 0.000 1.493 131 N HN -0.417 7.957 8.380 -0.011 0.000 0.498 132 E N 1.094 121.283 120.200 -0.019 0.000 2.097 132 E HA -0.382 3.959 4.350 -0.013 0.000 0.196 132 E C 1.744 178.317 176.600 -0.046 0.000 1.000 132 E CA 4.042 60.429 56.400 -0.022 0.000 0.804 132 E CB -0.032 29.657 29.700 -0.019 0.000 0.740 132 E HN 0.663 9.014 8.360 -0.015 0.000 0.454 133 E N -2.677 117.489 120.200 -0.058 0.000 2.106 133 E HA -0.223 4.050 4.350 -0.127 0.000 0.192 133 E C 2.304 178.830 176.600 -0.123 0.000 0.984 133 E CA 2.992 59.332 56.400 -0.099 0.000 0.806 133 E CB -0.827 28.826 29.700 -0.079 0.000 0.750 133 E HN 0.400 8.737 8.360 -0.043 -0.002 0.458 134 S N -0.661 115.000 115.700 -0.066 0.000 2.365 134 S HA -0.288 4.110 4.470 -0.045 0.045 0.225 134 S C 2.044 176.636 174.600 -0.013 0.000 1.039 134 S CA 3.640 61.819 58.200 -0.035 0.000 1.033 134 S CB -0.729 62.469 63.200 -0.003 0.000 0.887 134 S HN -0.367 7.865 8.310 -0.043 0.053 0.447 135 T N 1.511 116.057 114.554 -0.014 0.000 3.085 135 T HA -0.158 4.214 4.350 0.038 0.000 0.263 135 T C 0.721 175.450 174.700 0.047 0.000 1.127 135 T CA 2.188 64.299 62.100 0.020 0.000 1.103 135 T CB -0.447 68.430 68.868 0.015 0.000 0.921 135 T HN -0.380 7.757 8.240 -0.025 0.088 0.510 136 K N -0.578 119.781 120.400 -0.068 0.000 2.225 136 K HA 0.037 4.377 4.320 0.034 0.000 0.204 136 K C 0.801 177.085 176.600 -0.527 0.000 1.047 136 K CA 1.811 58.015 56.287 -0.139 0.000 0.970 136 K CB 1.346 33.745 32.500 -0.169 0.000 0.939 136 K HN -0.117 7.944 8.250 -0.108 0.124 0.472 137 T N -7.597 106.500 114.554 -0.761 0.000 3.192 137 T HA 0.202 3.346 4.350 -2.010 0.000 0.295 137 T C 0.539 174.530 174.700 -1.181 0.000 0.947 137 T CA -0.343 60.987 62.100 -1.284 0.000 0.916 137 T CB 3.086 71.454 68.868 -0.833 0.000 1.169 137 T HN 0.067 7.903 8.240 -0.493 0.109 0.540 138 G N 2.647 110.957 108.800 -0.815 0.000 2.132 138 G HA2 -0.456 3.658 3.960 0.047 0.000 0.228 138 G HA3 -0.456 3.642 3.960 -0.085 -0.189 0.228 138 G C -1.062 173.773 174.900 -0.108 0.000 1.000 138 G CA 0.227 45.184 45.100 -0.238 0.000 0.693 138 G HN 0.498 8.350 8.290 -0.590 0.084 0.515 139 N N -3.481 115.138 118.700 -0.134 0.000 2.713 139 N HA -0.539 4.165 4.740 -0.059 0.000 0.251 139 N C -0.718 174.776 175.510 -0.026 0.000 1.117 139 N CA 1.706 54.720 53.050 -0.059 0.000 0.770 139 N CB -0.366 38.105 38.487 -0.027 0.000 1.137 139 N HN -0.058 8.105 8.380 -0.201 0.097 0.566 140 A N -5.057 117.731 122.820 -0.054 0.000 2.172 140 A HA -0.104 4.413 4.320 0.018 -0.186 0.216 140 A C -0.151 177.510 177.584 0.129 0.000 1.154 140 A CA 0.966 52.997 52.037 -0.011 0.000 0.701 140 A CB 0.412 19.299 19.000 -0.188 0.000 0.789 140 A HN -0.747 7.258 8.150 -0.139 0.062 0.465 141 G N -3.282 105.607 108.800 0.148 0.000 2.642 141 G HA2 -0.477 3.541 3.960 0.096 0.000 0.231 141 G HA3 -0.477 3.555 3.960 0.119 0.000 0.231 141 G C -1.322 173.717 174.900 0.231 0.000 1.338 141 G CA -0.739 44.452 45.100 0.152 0.000 0.883 141 G HN -0.211 8.085 8.290 0.083 0.043 0.570 142 S N 3.116 118.888 115.700 0.120 0.000 2.575 142 S HA -0.266 4.218 4.470 0.024 0.000 0.295 142 S C 0.532 175.128 174.600 -0.007 0.000 1.267 142 S CA 1.381 59.609 58.200 0.048 0.000 1.074 142 S CB 0.016 63.233 63.200 0.028 0.000 0.829 142 S HN 0.179 8.544 8.310 0.092 0.000 0.497 143 R N 7.274 127.678 120.500 -0.159 0.000 3.206 143 R HA -0.178 3.811 4.340 -0.584 0.000 0.209 143 R C 0.258 176.444 176.300 -0.190 0.000 1.632 143 R CA -0.102 55.783 56.100 -0.357 0.000 1.234 143 R CB -2.179 27.866 30.300 -0.425 0.000 1.270 143 R HN 0.475 8.670 8.270 -0.125 0.000 0.665 144 L N -0.330 120.828 121.223 -0.108 0.000 2.034 144 L HA -0.365 3.945 4.340 -0.049 0.000 0.217 144 L C -0.087 176.735 176.870 -0.080 0.000 1.077 144 L CA 2.893 57.694 54.840 -0.065 0.000 0.769 144 L CB 0.061 42.099 42.059 -0.034 0.000 0.890 144 L HN 0.154 8.294 8.230 -0.072 0.047 0.435 145 A N -8.945 113.814 122.820 -0.102 0.000 2.594 145 A HA 0.297 4.643 4.320 -0.079 -0.074 0.295 145 A C -2.770 174.744 177.584 -0.117 0.000 1.071 145 A CA -0.847 51.139 52.037 -0.085 0.000 0.685 145 A CB 2.784 21.756 19.000 -0.047 0.000 1.285 145 A HN -0.621 7.433 8.150 -0.131 0.018 0.405 146 c N -4.214 114.327 118.600 -0.098 0.000 3.321 146 c HA 1.005 5.605 4.570 -0.127 -0.106 0.329 146 c C -1.532 172.520 174.090 -0.062 0.000 1.394 146 c CA -2.574 53.687 56.329 -0.112 0.000 1.291 146 c CB 3.587 45.999 42.510 -0.164 0.000 1.606 146 c HN 0.746 8.839 8.230 -0.073 0.093 0.463 147 G N -1.284 107.486 108.800 -0.051 0.000 2.692 147 G HA2 0.511 4.463 3.960 -0.023 0.000 0.291 147 G HA3 0.511 4.588 3.960 0.003 -0.116 0.291 147 G C -3.525 171.358 174.900 -0.028 0.000 1.423 147 G CA -0.038 45.049 45.100 -0.022 0.000 0.843 147 G HN 0.706 8.954 8.290 -0.069 0.000 0.486 148 V N 0.738 120.633 119.914 -0.031 0.000 2.604 148 V HA 0.342 4.552 4.120 -0.043 -0.116 0.305 148 V C -0.222 175.828 176.094 -0.073 0.000 1.043 148 V CA -1.186 61.087 62.300 -0.044 0.000 0.888 148 V CB 3.418 35.222 31.823 -0.032 0.000 0.995 148 V HN 0.285 8.460 8.190 -0.024 0.000 0.429 149 I N 6.883 127.377 120.570 -0.127 0.000 2.556 149 I HA 0.093 4.323 4.170 -0.225 -0.195 0.284 149 I C -0.575 175.464 176.117 -0.129 0.000 1.114 149 I CA 0.495 61.671 61.300 -0.206 0.000 1.418 149 I CB 0.268 38.050 38.000 -0.364 0.000 1.394 149 I HN 0.596 8.734 8.210 -0.121 0.000 0.552 150 G N 5.987 114.725 108.800 -0.104 0.000 2.638 150 G HA2 0.366 4.291 3.960 -0.059 0.000 0.302 150 G HA3 0.366 4.299 3.960 -0.045 0.000 0.302 150 G C -1.883 172.985 174.900 -0.052 0.000 1.365 150 G CA -1.657 43.405 45.100 -0.063 0.000 0.987 150 G HN 0.469 8.692 8.290 -0.111 0.000 0.495 151 I N -1.294 119.253 120.570 -0.038 0.000 2.779 151 I HA -0.021 4.132 4.170 -0.029 0.000 0.285 151 I C -1.121 174.988 176.117 -0.014 0.000 1.134 151 I CA 0.196 61.480 61.300 -0.025 0.000 1.398 151 I CB 0.428 38.418 38.000 -0.018 0.000 1.404 151 I HN 0.293 8.482 8.210 -0.035 0.000 0.587 152 A N 4.391 127.206 122.820 -0.008 0.000 2.048 152 A HA 0.154 4.473 4.320 -0.000 0.000 0.197 152 A C -0.335 177.252 177.584 0.005 0.000 1.486 152 A CA 0.185 52.221 52.037 -0.001 0.000 1.029 152 A CB 1.685 20.685 19.000 -0.000 0.000 1.101 152 A HN 0.666 8.713 8.150 -0.008 0.098 0.470 153 Q N 0.000 119.804 119.800 0.006 0.000 2.315 153 Q HA 0.000 4.348 4.340 0.013 0.000 0.214 153 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 153 Q CB 0.000 28.747 28.738 0.016 0.000 1.108 153 Q HN 0.000 8.272 8.270 0.003 0.000 0.481