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 1xxt_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 4.120 4.120 0.000 0.000 0.244 1 V C 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.303 62.300 0.004 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 2 L N 4.326 125.567 121.223 0.030 0.000 2.360 2 L HA 0.503 4.847 4.340 0.007 0.000 0.276 2 L C 1.007 177.891 176.870 0.025 0.000 1.121 2 L CA 0.299 55.164 54.840 0.042 0.000 0.845 2 L CB 1.449 43.553 42.059 0.076 0.000 1.143 2 L HN 0.837 9.067 8.230 0.000 0.000 0.452 3 S N 3.142 118.853 115.700 0.018 0.000 2.669 3 S HA 0.383 4.857 4.470 0.007 0.000 0.270 3 S C -1.865 172.738 174.600 0.006 0.000 1.225 3 S CA -1.216 56.989 58.200 0.009 0.000 0.991 3 S CB 1.371 64.574 63.200 0.004 0.000 0.987 3 S HN 0.384 8.694 8.310 0.000 0.000 0.552 4 P HA -0.017 4.403 4.420 0.000 0.000 0.216 4 P C 1.540 178.836 177.300 -0.005 0.000 1.150 4 P CA 1.877 64.975 63.100 -0.002 0.000 0.837 4 P CB -0.252 31.446 31.700 -0.003 0.000 0.786 5 A N -0.128 122.689 122.820 -0.005 0.000 1.902 5 A HA -0.228 4.096 4.320 0.007 0.000 0.217 5 A C 2.047 179.626 177.584 -0.008 0.000 1.181 5 A CA 2.034 54.067 52.037 -0.007 0.000 0.623 5 A CB -1.429 17.567 19.000 -0.007 0.000 0.818 5 A HN 0.088 8.238 8.150 0.000 0.000 0.443 6 D N -0.033 120.365 120.400 -0.003 0.000 2.092 6 D HA -0.147 4.498 4.640 0.007 0.000 0.193 6 D C 1.947 178.234 176.300 -0.021 0.000 0.994 6 D CA 1.616 55.616 54.000 0.000 0.000 0.828 6 D CB -0.318 40.495 40.800 0.022 0.000 0.963 6 D HN 0.517 8.887 8.370 0.000 0.000 0.450 7 K N 0.084 120.473 120.400 -0.019 0.000 2.103 7 K HA -0.092 4.232 4.320 0.007 0.000 0.207 7 K C 2.210 178.775 176.600 -0.058 0.000 1.048 7 K CA 1.298 57.558 56.287 -0.046 0.000 0.930 7 K CB -0.243 32.244 32.500 -0.023 0.000 0.716 7 K HN 0.061 8.311 8.250 0.000 0.000 0.444 8 T N 1.388 115.922 114.554 -0.033 0.000 2.674 8 T HA -0.107 4.247 4.350 0.007 0.000 0.265 8 T C 1.592 176.278 174.700 -0.024 0.000 1.039 8 T CA 1.408 63.493 62.100 -0.025 0.000 1.150 8 T CB -0.316 68.544 68.868 -0.014 0.000 0.864 8 T HN 0.193 8.433 8.240 0.000 0.000 0.427 9 N N 0.980 119.667 118.700 -0.022 0.000 2.061 9 N HA -0.093 4.652 4.740 0.007 0.000 0.193 9 N C 1.967 177.469 175.510 -0.014 0.000 1.030 9 N CA 0.873 53.916 53.050 -0.011 0.000 0.856 9 N CB -0.923 37.558 38.487 -0.009 0.000 1.023 9 N HN 0.188 8.568 8.380 0.000 0.000 0.424 10 V N 1.544 121.415 119.914 -0.070 0.000 2.295 10 V HA -0.201 3.924 4.120 0.007 0.000 0.246 10 V C 2.157 178.196 176.094 -0.092 0.000 1.049 10 V CA 1.537 63.742 62.300 -0.159 0.000 1.024 10 V CB -0.353 31.203 31.823 -0.445 0.000 0.648 10 V HN 0.339 8.529 8.190 0.000 0.000 0.447 11 K N 0.057 120.407 120.400 -0.083 0.000 2.147 11 K HA -0.103 4.221 4.320 0.007 0.000 0.205 11 K C 2.273 178.899 176.600 0.044 0.000 1.049 11 K CA 1.348 57.626 56.287 -0.015 0.000 0.936 11 K CB -0.362 32.120 32.500 -0.030 0.000 0.722 11 K HN 0.488 8.738 8.250 0.000 0.000 0.446 12 A N 1.820 124.657 122.820 0.029 0.000 1.835 12 A HA -0.121 4.203 4.320 0.007 0.000 0.215 12 A C 2.447 180.072 177.584 0.068 0.000 1.199 12 A CA 1.873 53.934 52.037 0.040 0.000 0.615 12 A CB -0.953 18.063 19.000 0.027 0.000 0.838 12 A HN 0.303 8.453 8.150 0.000 0.000 0.444 13 A N -1.613 121.263 122.820 0.092 0.000 1.873 13 A HA -0.256 4.069 4.320 0.007 0.000 0.218 13 A C 2.185 179.861 177.584 0.154 0.000 1.193 13 A CA 1.621 53.739 52.037 0.136 0.000 0.629 13 A CB -1.064 18.046 19.000 0.183 0.000 0.826 13 A HN 0.836 8.986 8.150 0.000 0.000 0.447 14 W N 0.576 121.875 121.300 -0.002 0.000 2.402 14 W HA -0.100 4.565 4.660 0.009 0.000 0.286 14 W C 2.160 178.682 176.519 0.004 0.000 1.221 14 W CA 1.247 58.593 57.345 0.002 0.000 1.257 14 W CB -0.392 29.040 29.460 -0.046 0.000 1.120 14 W HN 0.424 8.604 8.180 0.000 0.000 0.551 15 G N 0.997 109.854 108.800 0.094 0.000 2.440 15 G HA2 -0.298 3.667 3.960 0.007 0.000 0.218 15 G HA3 -0.298 3.667 3.960 0.007 0.000 0.218 15 G C 1.608 176.479 174.900 -0.047 0.000 1.154 15 G CA 0.848 45.962 45.100 0.024 0.000 0.767 15 G HN 0.049 8.339 8.290 0.000 0.000 0.552 16 K N 0.264 120.640 120.400 -0.039 0.000 2.148 16 K HA 0.052 4.377 4.320 0.007 0.000 0.204 16 K C 2.639 179.182 176.600 -0.095 0.000 1.050 16 K CA 0.442 56.708 56.287 -0.036 0.000 0.942 16 K CB -0.654 31.853 32.500 0.011 0.000 0.724 16 K HN 0.285 8.535 8.250 0.000 0.000 0.446 17 V N 0.752 120.519 119.914 -0.245 0.000 2.252 17 V HA -0.248 3.876 4.120 0.007 0.000 0.249 17 V C 1.877 177.741 176.094 -0.384 0.000 1.056 17 V CA 1.982 64.023 62.300 -0.432 0.000 1.022 17 V CB -1.224 30.007 31.823 -0.986 0.000 0.641 17 V HN 0.608 8.798 8.190 0.000 0.000 0.445 18 G N 0.038 108.619 108.800 -0.365 0.000 2.672 18 G HA2 -0.375 3.589 3.960 0.007 0.000 0.324 18 G HA3 -0.375 3.589 3.960 0.007 0.000 0.324 18 G C 1.155 175.860 174.900 -0.325 0.000 1.286 18 G CA 0.911 45.854 45.100 -0.261 0.000 1.004 18 G HN 1.264 9.554 8.290 0.000 0.000 0.548 19 A N -0.999 121.603 122.820 -0.363 0.000 2.178 19 A HA 0.049 4.374 4.320 0.007 0.000 0.218 19 A C 1.767 178.990 177.584 -0.601 0.000 1.157 19 A CA 2.143 53.914 52.037 -0.443 0.000 0.689 19 A CB -0.549 18.185 19.000 -0.443 0.000 0.787 19 A HN 0.739 8.889 8.150 0.000 0.000 0.465 20 H N -1.297 117.504 119.070 -0.450 0.000 2.575 20 H HA 0.292 4.853 4.556 0.007 0.000 0.267 20 H C 2.310 177.114 175.328 -0.872 0.000 0.966 20 H CA 0.604 56.242 56.048 -0.683 0.000 1.165 20 H CB -0.167 28.974 29.762 -1.036 0.000 1.433 20 H HN 0.539 8.819 8.280 0.000 0.000 0.544 21 A N 1.342 123.809 122.820 -0.589 0.000 1.927 21 A HA -0.203 4.121 4.320 0.007 0.000 0.220 21 A C 2.764 180.255 177.584 -0.155 0.000 1.185 21 A CA 1.904 53.697 52.037 -0.407 0.000 0.639 21 A CB -1.227 17.649 19.000 -0.207 0.000 0.820 21 A HN 0.467 8.617 8.150 0.000 0.000 0.451 22 G N -0.498 108.229 108.800 -0.122 0.000 2.418 22 G HA2 -0.221 3.743 3.960 0.007 0.000 0.217 22 G HA3 -0.221 3.743 3.960 0.007 0.000 0.217 22 G C 1.399 176.290 174.900 -0.014 0.000 1.158 22 G CA 1.021 46.099 45.100 -0.037 0.000 0.771 22 G HN 0.718 9.008 8.290 0.000 0.000 0.545 23 E N -0.304 119.864 120.200 -0.053 0.000 2.106 23 E HA -0.126 4.228 4.350 0.007 0.000 0.192 23 E C 2.259 178.951 176.600 0.154 0.000 0.984 23 E CA 0.941 57.362 56.400 0.036 0.000 0.806 23 E CB -0.231 29.500 29.700 0.052 0.000 0.750 23 E HN 0.504 8.864 8.360 0.000 0.000 0.458 24 Y N 0.870 121.103 120.300 -0.111 0.000 2.263 24 Y HA -0.006 4.548 4.550 0.007 0.000 0.292 24 Y C 2.593 178.477 175.900 -0.028 0.000 1.130 24 Y CA 0.777 58.798 58.100 -0.132 0.000 1.179 24 Y CB -1.355 36.991 38.460 -0.191 0.000 0.998 24 Y HN 0.062 8.342 8.280 0.000 0.000 0.532 25 G N 0.160 109.058 108.800 0.164 0.000 2.480 25 G HA2 -0.266 3.699 3.960 0.007 0.000 0.216 25 G HA3 -0.266 3.699 3.960 0.007 0.000 0.216 25 G C 2.026 176.967 174.900 0.068 0.000 1.200 25 G CA 1.765 46.933 45.100 0.114 0.000 0.782 25 G HN 0.450 8.740 8.290 0.000 0.000 0.554 26 A N 0.588 123.449 122.820 0.067 0.000 1.892 26 A HA -0.151 4.174 4.320 0.007 0.000 0.218 26 A C 2.213 179.828 177.584 0.052 0.000 1.188 26 A CA 2.260 54.334 52.037 0.060 0.000 0.631 26 A CB -0.596 18.435 19.000 0.053 0.000 0.822 26 A HN 0.526 8.676 8.150 0.000 0.000 0.447 27 E N -0.404 119.837 120.200 0.068 0.000 2.106 27 E HA -0.087 4.268 4.350 0.007 0.000 0.192 27 E C 2.120 178.729 176.600 0.014 0.000 0.984 27 E CA 0.885 57.320 56.400 0.060 0.000 0.806 27 E CB -0.233 29.512 29.700 0.074 0.000 0.750 27 E HN 0.557 8.917 8.360 0.000 0.000 0.458 28 A N 0.951 123.774 122.820 0.006 0.000 1.930 28 A HA -0.128 4.197 4.320 0.007 0.000 0.217 28 A C 2.156 179.674 177.584 -0.111 0.000 1.175 28 A CA 0.905 52.924 52.037 -0.031 0.000 0.627 28 A CB -0.529 18.474 19.000 0.005 0.000 0.815 28 A HN 0.280 8.430 8.150 0.000 0.000 0.443 29 L N -0.857 120.273 121.223 -0.155 0.000 2.017 29 L HA -0.204 4.141 4.340 0.007 0.000 0.208 29 L C 2.682 179.244 176.870 -0.514 0.000 1.073 29 L CA 1.863 56.446 54.840 -0.428 0.000 0.745 29 L CB -0.494 41.395 42.059 -0.284 0.000 0.894 29 L HN 0.588 8.818 8.230 0.000 0.000 0.432 30 E N 0.399 120.519 120.200 -0.135 0.000 2.085 30 E HA -0.257 4.097 4.350 0.007 0.000 0.194 30 E C 2.336 178.938 176.600 0.003 0.000 0.994 30 E CA 1.260 57.686 56.400 0.043 0.000 0.801 30 E CB 0.095 29.874 29.700 0.132 0.000 0.743 30 E HN 0.379 8.739 8.360 0.000 0.000 0.453 31 R N -0.130 120.345 120.500 -0.042 0.000 2.092 31 R HA -0.088 4.256 4.340 0.007 0.000 0.231 31 R C 2.525 178.808 176.300 -0.029 0.000 1.119 31 R CA 1.526 57.606 56.100 -0.033 0.000 0.970 31 R CB -0.288 29.990 30.300 -0.037 0.000 0.864 31 R HN 0.331 8.601 8.270 0.000 0.000 0.440 32 M N 0.066 119.612 119.600 -0.090 0.000 2.132 32 M HA -0.140 4.344 4.480 0.007 0.000 0.263 32 M C 1.320 177.658 176.300 0.063 0.000 1.065 32 M CA 1.714 57.023 55.300 0.015 0.000 1.122 32 M CB 0.009 32.514 32.600 -0.158 0.000 1.365 32 M HN 0.009 8.299 8.290 0.000 0.000 0.411 33 F N 0.700 120.692 119.950 0.069 0.000 2.161 33 F HA -0.188 4.342 4.527 0.006 0.000 0.300 33 F C 2.107 177.923 175.800 0.026 0.000 1.089 33 F CA 1.248 59.274 58.000 0.042 0.000 1.282 33 F CB -1.141 37.857 39.000 -0.003 0.000 1.010 33 F HN 0.156 8.456 8.300 0.000 0.000 0.485 34 L N -1.387 119.932 121.223 0.159 0.000 2.095 34 L HA -0.134 4.211 4.340 0.007 0.000 0.204 34 L C 2.382 179.214 176.870 -0.064 0.000 1.080 34 L CA 1.163 56.032 54.840 0.050 0.000 0.759 34 L CB -0.685 41.391 42.059 0.029 0.000 0.914 34 L HN 0.018 8.248 8.230 0.000 0.000 0.439 35 S N -0.785 114.800 115.700 -0.193 0.000 2.414 35 S HA 0.043 4.517 4.470 0.007 0.000 0.227 35 S C 0.370 174.508 174.600 -0.771 0.000 1.022 35 S CA 0.785 58.639 58.200 -0.577 0.000 0.958 35 S CB 0.036 62.681 63.200 -0.923 0.000 0.797 35 S HN 0.207 8.517 8.310 0.000 0.000 0.493 36 F N 1.237 121.241 119.950 0.089 0.000 2.660 36 F HA 0.369 4.900 4.527 0.008 0.000 0.352 36 F C -2.129 173.753 175.800 0.137 0.000 1.257 36 F CA -2.166 55.893 58.000 0.097 0.000 1.200 36 F CB 1.251 40.303 39.000 0.088 0.000 1.473 36 F HN -0.052 8.248 8.300 0.000 0.000 0.561 37 P HA -0.183 4.237 4.420 0.000 0.000 0.221 37 P C 1.653 179.067 177.300 0.191 0.000 1.145 37 P CA 1.575 64.785 63.100 0.183 0.000 0.795 37 P CB -0.216 31.547 31.700 0.104 0.000 0.775 38 T N -2.916 111.760 114.554 0.203 0.000 2.929 38 T HA -0.133 4.221 4.350 0.007 0.000 0.271 38 T C 1.724 176.562 174.700 0.230 0.000 1.085 38 T CA 1.913 64.115 62.100 0.170 0.000 1.125 38 T CB -1.761 67.198 68.868 0.152 0.000 0.874 38 T HN 0.266 8.506 8.240 0.000 0.000 0.494 39 T N 0.037 114.794 114.554 0.338 0.000 3.007 39 T HA 0.049 4.403 4.350 0.007 0.000 0.270 39 T C 1.762 176.807 174.700 0.576 0.000 1.107 39 T CA 0.593 62.982 62.100 0.480 0.000 1.118 39 T CB -0.477 68.645 68.868 0.424 0.000 0.889 39 T HN 0.470 8.710 8.240 0.000 0.000 0.506 40 K N 1.384 122.008 120.400 0.375 0.000 2.362 40 K HA -0.042 4.282 4.320 0.007 0.000 0.200 40 K C 2.558 179.232 176.600 0.123 0.000 1.046 40 K CA 1.431 57.822 56.287 0.174 0.000 0.952 40 K CB -0.444 32.042 32.500 -0.023 0.000 0.753 40 K HN 0.686 8.936 8.250 0.000 0.000 0.466 41 T N -1.680 112.899 114.554 0.043 0.000 2.977 41 T HA -0.166 4.188 4.350 0.007 0.000 0.271 41 T C 1.417 175.927 174.700 -0.317 0.000 1.105 41 T CA 0.938 62.931 62.100 -0.179 0.000 1.116 41 T CB -0.302 68.389 68.868 -0.296 0.000 0.878 41 T HN 0.212 8.452 8.240 0.000 0.000 0.509 42 Y N -0.132 120.167 120.300 -0.002 0.000 2.466 42 Y HA 0.443 4.997 4.550 0.008 0.000 0.272 42 Y C 0.397 175.931 175.900 -0.610 0.000 1.169 42 Y CA -0.980 56.943 58.100 -0.295 0.000 1.285 42 Y CB 0.141 38.349 38.460 -0.420 0.000 1.078 42 Y HN 0.244 8.524 8.280 0.000 0.000 0.523 43 F N 0.091 119.992 119.950 -0.082 0.000 2.761 43 F HA 0.338 4.869 4.527 0.007 0.000 0.367 43 F C -1.744 173.934 175.800 -0.202 0.000 1.386 43 F CA -2.142 55.650 58.000 -0.346 0.000 1.177 43 F CB 0.495 39.088 39.000 -0.678 0.000 1.092 43 F HN -0.120 8.180 8.300 0.000 0.000 0.517 44 P HA -0.196 4.224 4.420 0.000 0.000 0.220 44 P C 1.115 178.511 177.300 0.160 0.000 1.148 44 P CA 1.638 64.793 63.100 0.092 0.000 0.803 44 P CB -0.143 31.590 31.700 0.055 0.000 0.782 45 H N -2.624 116.501 119.070 0.092 0.000 2.533 45 H HA 0.264 4.824 4.556 0.007 0.000 0.271 45 H C 0.305 175.835 175.328 0.336 0.000 1.000 45 H CA -0.593 55.556 56.048 0.168 0.000 1.149 45 H CB -1.125 28.733 29.762 0.160 0.000 1.375 45 H HN 0.142 8.422 8.280 0.000 0.000 0.582 46 F N 1.048 120.828 119.950 -0.282 0.000 2.497 46 F HA 0.221 4.752 4.527 0.006 0.000 0.331 46 F C 0.250 175.967 175.800 -0.138 0.000 1.060 46 F CA -1.448 56.408 58.000 -0.241 0.000 0.989 46 F CB 1.698 40.542 39.000 -0.261 0.000 1.245 46 F HN -0.022 8.278 8.300 0.000 0.000 0.486 47 D N 2.359 122.775 120.400 0.027 0.000 2.347 47 D HA 0.212 4.856 4.640 0.007 0.000 0.235 47 D C 0.101 176.395 176.300 -0.010 0.000 1.149 47 D CA 0.029 54.022 54.000 -0.012 0.000 0.850 47 D CB 0.774 41.550 40.800 -0.040 0.000 1.061 47 D HN 0.416 8.786 8.370 0.000 0.000 0.487 48 L N 2.623 123.821 121.223 -0.043 0.000 2.629 48 L HA 0.100 4.444 4.340 0.007 0.000 0.230 48 L C 0.964 177.828 176.870 -0.010 0.000 1.151 48 L CA -0.273 54.509 54.840 -0.097 0.000 0.924 48 L CB -0.457 41.418 42.059 -0.306 0.000 1.137 48 L HN 0.330 8.560 8.230 0.000 0.000 0.457 49 S N -1.626 114.079 115.700 0.007 0.000 2.579 49 S HA -0.008 4.466 4.470 0.007 0.000 0.275 49 S C 0.069 174.708 174.600 0.065 0.000 1.345 49 S CA -0.481 57.744 58.200 0.042 0.000 1.031 49 S CB 0.487 63.703 63.200 0.027 0.000 0.892 49 S HN 0.343 8.653 8.310 0.000 0.000 0.529 50 H N 1.303 120.393 119.070 0.033 0.000 3.070 50 H HA 0.369 4.929 4.556 0.008 0.000 0.313 50 H C 1.569 176.917 175.328 0.033 0.000 0.997 50 H CA 1.474 57.546 56.048 0.041 0.000 1.438 50 H CB -0.365 29.416 29.762 0.032 0.000 1.455 50 H HN 1.256 9.536 8.280 0.000 0.000 0.575 51 G N 3.638 112.034 108.800 -0.674 0.000 2.160 51 G HA2 -0.315 3.650 3.960 0.007 0.000 0.251 51 G HA3 -0.315 3.650 3.960 0.007 0.000 0.251 51 G C 0.298 175.091 174.900 -0.178 0.000 1.008 51 G CA 0.485 45.309 45.100 -0.460 0.000 0.724 51 G HN 1.088 9.378 8.290 0.000 0.000 0.514 52 S N -0.522 115.109 115.700 -0.115 0.000 2.549 52 S HA 0.642 5.116 4.470 0.007 0.000 0.283 52 S C 1.731 176.282 174.600 -0.082 0.000 1.320 52 S CA 0.549 58.704 58.200 -0.076 0.000 1.058 52 S CB 1.753 64.920 63.200 -0.055 0.000 0.882 52 S HN 1.730 10.040 8.310 0.000 0.000 0.498 53 A N 2.895 125.663 122.820 -0.088 0.000 2.019 53 A HA -0.082 4.242 4.320 0.007 0.000 0.219 53 A C 2.287 179.798 177.584 -0.121 0.000 1.164 53 A CA 1.414 53.400 52.037 -0.084 0.000 0.644 53 A CB -0.752 18.204 19.000 -0.072 0.000 0.805 53 A HN 0.946 9.096 8.150 0.000 0.000 0.449 54 Q N -0.676 118.994 119.800 -0.217 0.000 2.079 54 Q HA -0.091 4.253 4.340 0.007 0.000 0.200 54 Q C 2.114 177.960 176.000 -0.257 0.000 0.974 54 Q CA 1.589 57.114 55.803 -0.464 0.000 0.840 54 Q CB -0.188 27.995 28.738 -0.925 0.000 0.898 54 Q HN 0.514 8.784 8.270 0.000 0.000 0.430 55 V N 1.077 120.964 119.914 -0.046 0.000 2.358 55 V HA -0.250 3.874 4.120 0.007 0.000 0.246 55 V C 2.064 178.245 176.094 0.144 0.000 1.047 55 V CA 1.628 64.042 62.300 0.190 0.000 1.035 55 V CB -0.428 31.512 31.823 0.194 0.000 0.658 55 V HN 0.278 8.468 8.190 0.000 0.000 0.452 56 K N 0.338 120.764 120.400 0.044 0.000 1.991 56 K HA -0.170 4.154 4.320 0.007 0.000 0.212 56 K C 2.286 178.920 176.600 0.056 0.000 1.049 56 K CA 1.738 58.044 56.287 0.031 0.000 0.932 56 K CB -0.846 31.648 32.500 -0.009 0.000 0.717 56 K HN 0.544 8.794 8.250 0.000 0.000 0.441 57 G N 0.283 109.110 108.800 0.044 0.000 2.440 57 G HA2 -0.319 3.645 3.960 0.007 0.000 0.218 57 G HA3 -0.319 3.645 3.960 0.007 0.000 0.218 57 G C 1.334 176.321 174.900 0.145 0.000 1.154 57 G CA 1.498 46.637 45.100 0.064 0.000 0.767 57 G HN 0.397 8.687 8.290 0.000 0.000 0.552 58 H N 0.632 119.781 119.070 0.130 0.000 2.389 58 H HA 0.066 4.626 4.556 0.006 0.000 0.299 58 H C 2.660 178.096 175.328 0.181 0.000 1.081 58 H CA 1.667 57.861 56.048 0.243 0.000 1.345 58 H CB -0.502 29.551 29.762 0.484 0.000 1.393 58 H HN 0.222 8.502 8.280 0.000 0.000 0.520 59 G N 0.492 109.348 108.800 0.092 0.000 2.418 59 G HA2 -0.344 3.620 3.960 0.007 0.000 0.217 59 G HA3 -0.344 3.620 3.960 0.007 0.000 0.217 59 G C 1.717 176.623 174.900 0.010 0.000 1.158 59 G CA 0.893 46.006 45.100 0.022 0.000 0.771 59 G HN 0.483 8.773 8.290 0.000 0.000 0.545 60 K N 0.571 120.989 120.400 0.029 0.000 2.009 60 K HA -0.122 4.202 4.320 0.007 0.000 0.210 60 K C 2.467 179.087 176.600 0.033 0.000 1.049 60 K CA 1.652 57.959 56.287 0.032 0.000 0.929 60 K CB -0.223 32.297 32.500 0.032 0.000 0.714 60 K HN 0.212 8.462 8.250 0.000 0.000 0.440 61 K N 0.155 120.567 120.400 0.020 0.000 2.044 61 K HA -0.148 4.177 4.320 0.007 0.000 0.210 61 K C 2.012 178.609 176.600 -0.004 0.000 1.049 61 K CA 1.813 58.115 56.287 0.024 0.000 0.927 61 K CB -0.172 32.365 32.500 0.062 0.000 0.713 61 K HN 0.004 8.254 8.250 0.000 0.000 0.443 62 V N 0.939 120.799 119.914 -0.091 0.000 2.307 62 V HA -0.258 3.866 4.120 0.007 0.000 0.245 62 V C 2.270 178.395 176.094 0.052 0.000 1.045 62 V CA 1.997 64.267 62.300 -0.050 0.000 1.024 62 V CB -0.712 31.035 31.823 -0.126 0.000 0.651 62 V HN 0.406 8.596 8.190 0.000 0.000 0.449 63 A N 0.238 123.119 122.820 0.102 0.000 1.865 63 A HA -0.293 4.031 4.320 0.007 0.000 0.217 63 A C 1.964 179.687 177.584 0.232 0.000 1.191 63 A CA 2.255 54.440 52.037 0.247 0.000 0.623 63 A CB -0.832 18.300 19.000 0.219 0.000 0.826 63 A HN 0.541 8.691 8.150 0.000 0.000 0.444 64 D N 0.079 120.566 120.400 0.146 0.000 2.133 64 D HA -0.114 4.530 4.640 0.007 0.000 0.195 64 D C 2.136 178.495 176.300 0.098 0.000 0.997 64 D CA 1.717 55.792 54.000 0.125 0.000 0.840 64 D CB -0.467 40.385 40.800 0.087 0.000 0.947 64 D HN 0.465 8.835 8.370 0.000 0.000 0.452 65 A N 0.254 123.114 122.820 0.067 0.000 1.969 65 A HA -0.067 4.258 4.320 0.007 0.000 0.218 65 A C 2.336 179.920 177.584 -0.000 0.000 1.169 65 A CA 0.690 52.748 52.037 0.035 0.000 0.635 65 A CB -0.605 18.415 19.000 0.033 0.000 0.810 65 A HN 0.206 8.356 8.150 0.000 0.000 0.445 66 L N -0.844 120.361 121.223 -0.029 0.000 2.093 66 L HA -0.145 4.200 4.340 0.007 0.000 0.208 66 L C 2.784 179.493 176.870 -0.268 0.000 1.085 66 L CA 1.702 56.434 54.840 -0.181 0.000 0.755 66 L CB -0.878 40.997 42.059 -0.305 0.000 0.904 66 L HN 0.346 8.576 8.230 0.000 0.000 0.435 67 T N -0.479 114.016 114.554 -0.098 0.000 2.652 67 T HA -0.229 4.125 4.350 0.007 0.000 0.267 67 T C 1.675 176.410 174.700 0.058 0.000 1.039 67 T CA 1.976 64.104 62.100 0.048 0.000 1.153 67 T CB -0.349 68.701 68.868 0.304 0.000 0.863 67 T HN 0.283 8.523 8.240 0.000 0.000 0.428 68 N N 1.194 119.951 118.700 0.095 0.000 2.149 68 N HA -0.057 4.687 4.740 0.007 0.000 0.188 68 N C 1.780 177.429 175.510 0.232 0.000 1.019 68 N CA 1.418 54.568 53.050 0.166 0.000 0.857 68 N CB -0.362 38.180 38.487 0.092 0.000 0.997 68 N HN 0.382 8.761 8.380 0.000 0.000 0.426 69 A N -0.448 122.446 122.820 0.123 0.000 1.968 69 A HA 0.017 4.341 4.320 0.007 0.000 0.217 69 A C 2.339 180.060 177.584 0.228 0.000 1.169 69 A CA 1.144 53.280 52.037 0.164 0.000 0.638 69 A CB -0.568 18.483 19.000 0.086 0.000 0.812 69 A HN 0.172 8.322 8.150 0.000 0.000 0.446 70 V N -0.122 119.847 119.914 0.090 0.000 2.358 70 V HA -0.206 3.919 4.120 0.007 0.000 0.246 70 V C 3.036 179.105 176.094 -0.041 0.000 1.047 70 V CA 1.768 64.002 62.300 -0.109 0.000 1.035 70 V CB -1.120 30.518 31.823 -0.308 0.000 0.658 70 V HN 0.586 8.776 8.190 0.000 0.000 0.452 71 A N -0.358 122.461 122.820 -0.001 0.000 1.933 71 A HA -0.207 4.117 4.320 0.007 0.000 0.218 71 A C 1.549 178.954 177.584 -0.299 0.000 1.175 71 A CA 1.819 53.792 52.037 -0.107 0.000 0.628 71 A CB -0.570 18.394 19.000 -0.060 0.000 0.814 71 A HN 0.743 8.893 8.150 0.000 0.000 0.444 72 H N -1.792 117.292 119.070 0.023 0.000 2.507 72 H HA 0.363 4.926 4.556 0.012 0.000 0.281 72 H C 1.021 176.373 175.328 0.040 0.000 1.160 72 H CA -0.031 56.032 56.048 0.025 0.000 0.981 72 H CB 0.217 29.992 29.762 0.021 0.000 1.665 72 H HN 0.120 8.400 8.280 0.000 0.000 0.554 73 V N 0.179 120.153 119.914 0.099 0.000 2.546 73 V HA -0.257 3.867 4.120 0.007 0.000 0.254 73 V C 1.384 177.534 176.094 0.092 0.000 1.076 73 V CA 2.140 64.512 62.300 0.119 0.000 1.087 73 V CB 0.046 31.895 31.823 0.043 0.000 0.674 73 V HN 0.597 8.787 8.190 0.000 0.000 0.470 74 D N -0.789 119.649 120.400 0.064 0.000 2.249 74 D HA -0.037 4.607 4.640 0.007 0.000 0.205 74 D C 0.960 177.295 176.300 0.057 0.000 0.962 74 D CA 1.089 55.118 54.000 0.048 0.000 0.860 74 D CB 0.132 40.947 40.800 0.026 0.000 0.955 74 D HN 0.497 8.867 8.370 0.000 0.000 0.505 75 D N -0.446 120.007 120.400 0.089 0.000 2.895 75 D HA 0.158 4.802 4.640 0.007 0.000 0.350 75 D C 1.543 177.883 176.300 0.068 0.000 1.389 75 D CA -0.118 53.931 54.000 0.080 0.000 0.812 75 D CB 0.091 40.960 40.800 0.114 0.000 1.164 75 D HN -0.129 8.241 8.370 0.000 0.000 0.455 76 M N 0.266 119.899 119.600 0.055 0.000 2.073 76 M HA -0.105 4.379 4.480 0.007 0.000 0.258 76 M C -0.743 175.543 176.300 -0.025 0.000 1.070 76 M CA 1.916 57.227 55.300 0.018 0.000 1.103 76 M CB -1.262 31.337 32.600 -0.000 0.000 1.321 76 M HN 0.093 8.383 8.290 0.000 0.000 0.405 77 P HA -0.144 4.276 4.420 0.000 0.000 0.217 77 P C 0.556 177.836 177.300 -0.033 0.000 1.151 77 P CA 1.605 64.683 63.100 -0.037 0.000 0.849 77 P CB -0.247 31.437 31.700 -0.028 0.000 0.787 78 N N -1.144 117.541 118.700 -0.024 0.000 2.251 78 N HA 0.016 4.760 4.740 0.007 0.000 0.181 78 N C 1.766 177.235 175.510 -0.068 0.000 1.019 78 N CA 0.969 54.002 53.050 -0.030 0.000 0.862 78 N CB -0.639 37.843 38.487 -0.010 0.000 0.992 78 N HN -0.034 8.346 8.380 0.000 0.000 0.429 79 A N 0.242 123.000 122.820 -0.103 0.000 2.019 79 A HA 0.006 4.330 4.320 0.007 0.000 0.219 79 A C 1.398 178.896 177.584 -0.143 0.000 1.164 79 A CA 1.033 52.932 52.037 -0.230 0.000 0.644 79 A CB -0.350 18.418 19.000 -0.387 0.000 0.805 79 A HN 0.248 8.398 8.150 0.000 0.000 0.449 80 L N 0.219 121.391 121.223 -0.085 0.000 2.910 80 L HA 0.082 4.426 4.340 0.007 0.000 0.252 80 L C 2.145 178.994 176.870 -0.034 0.000 1.195 80 L CA 0.494 55.299 54.840 -0.058 0.000 1.003 80 L CB 0.062 42.079 42.059 -0.070 0.000 1.328 80 L HN 0.459 8.689 8.230 0.000 0.000 0.540 81 S N 1.049 116.731 115.700 -0.031 0.000 2.359 81 S HA -0.297 4.177 4.470 0.007 0.000 0.223 81 S C 2.217 176.825 174.600 0.014 0.000 1.039 81 S CA 1.329 59.523 58.200 -0.009 0.000 1.042 81 S CB -0.313 62.883 63.200 -0.006 0.000 0.915 81 S HN 0.406 8.716 8.310 0.000 0.000 0.439 82 A N 1.629 124.460 122.820 0.018 0.000 1.908 82 A HA 0.052 4.377 4.320 0.007 0.000 0.218 82 A C 2.324 179.949 177.584 0.069 0.000 1.181 82 A CA 1.709 53.770 52.037 0.040 0.000 0.627 82 A CB -0.942 18.078 19.000 0.033 0.000 0.818 82 A HN 0.507 8.657 8.150 0.000 0.000 0.445 83 L N 0.011 121.279 121.223 0.076 0.000 2.093 83 L HA -0.120 4.225 4.340 0.007 0.000 0.208 83 L C 2.803 179.786 176.870 0.188 0.000 1.085 83 L CA 1.904 56.838 54.840 0.157 0.000 0.755 83 L CB -0.297 41.830 42.059 0.113 0.000 0.904 83 L HN 0.350 8.580 8.230 0.000 0.000 0.435 84 S N -0.775 114.965 115.700 0.067 0.000 2.382 84 S HA -0.178 4.296 4.470 0.007 0.000 0.228 84 S C 1.546 176.161 174.600 0.025 0.000 1.027 84 S CA 1.225 59.445 58.200 0.034 0.000 0.991 84 S CB -0.349 62.838 63.200 -0.022 0.000 0.823 84 S HN 0.436 8.746 8.310 0.000 0.000 0.469 85 D N 1.451 121.863 120.400 0.020 0.000 2.078 85 D HA -0.047 4.597 4.640 0.007 0.000 0.193 85 D C 1.987 178.272 176.300 -0.026 0.000 0.990 85 D CA 0.686 54.682 54.000 -0.006 0.000 0.827 85 D CB -0.628 40.230 40.800 0.097 0.000 0.975 85 D HN 0.210 8.580 8.370 0.000 0.000 0.451 86 L N 0.744 121.998 121.223 0.052 0.000 1.997 86 L HA -0.252 4.093 4.340 0.007 0.000 0.216 86 L C 2.114 178.947 176.870 -0.061 0.000 1.074 86 L CA 2.055 56.902 54.840 0.011 0.000 0.763 86 L CB -0.810 41.265 42.059 0.027 0.000 0.890 86 L HN 0.107 8.337 8.230 0.000 0.000 0.434 87 H N -0.675 118.402 119.070 0.012 0.000 2.353 87 H HA 0.025 4.584 4.556 0.005 0.000 0.300 87 H C 2.141 177.384 175.328 -0.140 0.000 1.090 87 H CA 1.577 57.664 56.048 0.064 0.000 1.327 87 H CB -0.489 29.444 29.762 0.285 0.000 1.383 87 H HN 0.533 8.813 8.280 0.000 0.000 0.508 88 A N 0.269 122.978 122.820 -0.185 0.000 1.897 88 A HA -0.144 4.180 4.320 0.007 0.000 0.215 88 A C 1.462 178.681 177.584 -0.610 0.000 1.181 88 A CA 1.615 53.247 52.037 -0.675 0.000 0.620 88 A CB -0.169 18.453 19.000 -0.630 0.000 0.821 88 A HN 0.463 8.613 8.150 0.000 0.000 0.443 89 H N -1.714 117.268 119.070 -0.146 0.000 2.639 89 H HA 0.178 4.736 4.556 0.003 0.000 0.267 89 H C 1.748 177.013 175.328 -0.105 0.000 0.958 89 H CA 1.268 57.246 56.048 -0.117 0.000 1.221 89 H CB 0.320 30.043 29.762 -0.066 0.000 1.446 89 H HN 0.650 8.930 8.280 0.000 0.000 0.512 90 K N 0.844 121.227 120.400 -0.028 0.000 2.324 90 K HA 0.126 4.451 4.320 0.007 0.000 0.222 90 K C 1.826 178.369 176.600 -0.094 0.000 1.107 90 K CA 0.083 56.340 56.287 -0.051 0.000 0.873 90 K CB 0.173 32.644 32.500 -0.049 0.000 1.270 90 K HN -0.038 8.212 8.250 0.000 0.000 0.456 91 L N 1.056 122.194 121.223 -0.143 0.000 2.017 91 L HA 0.012 4.356 4.340 0.007 0.000 0.208 91 L C 0.692 177.517 176.870 -0.075 0.000 1.073 91 L CA 1.106 55.854 54.840 -0.154 0.000 0.745 91 L CB -0.442 41.431 42.059 -0.309 0.000 0.894 91 L HN 0.317 8.547 8.230 0.000 0.000 0.432 92 R N -0.567 119.871 120.500 -0.103 0.000 3.416 92 R HA -0.138 4.206 4.340 0.007 0.000 0.263 92 R C -0.544 175.822 176.300 0.110 0.000 1.053 92 R CA -0.148 55.890 56.100 -0.103 0.000 0.705 92 R CB -2.177 28.064 30.300 -0.099 0.000 1.124 92 R HN 0.121 8.391 8.270 0.000 0.000 0.444 93 V N 1.067 121.054 119.914 0.123 0.000 2.655 93 V HA -0.027 4.098 4.120 0.007 0.000 0.300 93 V C 1.263 177.503 176.094 0.243 0.000 1.044 93 V CA 0.041 62.254 62.300 -0.144 0.000 1.095 93 V CB 1.034 32.619 31.823 -0.397 0.000 0.952 93 V HN 0.194 8.384 8.190 0.000 0.000 0.485 94 D N 5.997 126.524 120.400 0.212 0.000 2.455 94 D HA 0.057 4.701 4.640 0.007 0.000 0.241 94 D C -1.584 174.854 176.300 0.230 0.000 1.138 94 D CA -1.268 52.897 54.000 0.275 0.000 0.877 94 D CB 1.890 42.843 40.800 0.255 0.000 1.187 94 D HN 0.267 8.636 8.370 0.000 0.000 0.451 95 P HA -0.158 4.262 4.420 0.000 0.000 0.218 95 P C 1.500 178.896 177.300 0.161 0.000 1.146 95 P CA 0.546 63.711 63.100 0.108 0.000 0.813 95 P CB 0.294 31.914 31.700 -0.133 0.000 0.778 96 V N -0.472 119.499 119.914 0.095 0.000 2.490 96 V HA -0.262 3.862 4.120 0.007 0.000 0.250 96 V C 1.712 177.820 176.094 0.023 0.000 1.061 96 V CA 2.055 64.382 62.300 0.045 0.000 1.064 96 V CB -1.512 30.331 31.823 0.033 0.000 0.670 96 V HN 0.193 8.383 8.190 0.000 0.000 0.461 97 N N -0.171 118.541 118.700 0.019 0.000 2.381 97 N HA -0.084 4.660 4.740 0.007 0.000 0.182 97 N C 1.548 176.953 175.510 -0.174 0.000 1.025 97 N CA 1.045 54.031 53.050 -0.106 0.000 0.888 97 N CB -0.306 38.068 38.487 -0.188 0.000 0.965 97 N HN 0.459 8.839 8.380 0.000 0.000 0.438 98 F N 1.430 121.316 119.950 -0.107 0.000 2.171 98 F HA -0.062 4.469 4.527 0.006 0.000 0.300 98 F C 1.971 177.709 175.800 -0.102 0.000 1.090 98 F CA 0.947 58.879 58.000 -0.114 0.000 1.293 98 F CB -0.082 38.824 39.000 -0.157 0.000 1.013 98 F HN -0.021 8.279 8.300 0.000 0.000 0.486 99 K N 0.296 120.726 120.400 0.050 0.000 2.148 99 K HA -0.108 4.217 4.320 0.007 0.000 0.204 99 K C 1.906 178.461 176.600 -0.075 0.000 1.050 99 K CA 1.179 57.458 56.287 -0.014 0.000 0.942 99 K CB -0.368 32.102 32.500 -0.050 0.000 0.724 99 K HN 0.327 8.577 8.250 0.000 0.000 0.446 100 L N 0.851 121.964 121.223 -0.182 0.000 2.044 100 L HA -0.109 4.235 4.340 0.007 0.000 0.205 100 L C 2.472 179.294 176.870 -0.081 0.000 1.075 100 L CA 0.827 55.469 54.840 -0.330 0.000 0.747 100 L CB -0.484 41.234 42.059 -0.567 0.000 0.903 100 L HN 0.176 8.406 8.230 0.000 0.000 0.435 101 L N -0.587 120.596 121.223 -0.066 0.000 2.056 101 L HA -0.193 4.152 4.340 0.007 0.000 0.207 101 L C 2.733 179.618 176.870 0.025 0.000 1.078 101 L CA 1.262 56.083 54.840 -0.031 0.000 0.749 101 L CB -0.085 41.929 42.059 -0.076 0.000 0.901 101 L HN 0.267 8.497 8.230 0.000 0.000 0.433 102 S N -1.060 114.665 115.700 0.040 0.000 2.353 102 S HA -0.305 4.169 4.470 0.007 0.000 0.222 102 S C 1.799 176.469 174.600 0.116 0.000 1.035 102 S CA 1.736 59.981 58.200 0.075 0.000 1.025 102 S CB -0.467 62.775 63.200 0.071 0.000 0.902 102 S HN 0.631 8.941 8.310 0.000 0.000 0.440 103 H N 0.498 119.593 119.070 0.041 0.000 2.319 103 H HA -0.118 4.442 4.556 0.007 0.000 0.297 103 H C 2.140 177.519 175.328 0.084 0.000 1.097 103 H CA 2.004 58.098 56.048 0.076 0.000 1.285 103 H CB -0.778 29.030 29.762 0.075 0.000 1.368 103 H HN 0.390 8.669 8.280 0.000 0.000 0.495 104 C N -0.072 119.220 119.300 -0.012 0.000 2.419 104 C HA -0.052 4.412 4.460 0.007 0.000 0.281 104 C C 2.745 177.686 174.990 -0.082 0.000 1.336 104 C CA 0.538 59.513 59.018 -0.071 0.000 1.770 104 C CB -1.118 26.649 27.740 0.046 0.000 1.929 104 C HN 0.548 8.778 8.230 0.000 0.000 0.509 105 L N 0.208 121.421 121.223 -0.017 0.000 2.109 105 L HA 0.032 4.376 4.340 0.007 0.000 0.207 105 L C 2.304 179.174 176.870 -0.000 0.000 1.086 105 L CA 1.538 56.400 54.840 0.036 0.000 0.760 105 L CB -1.071 41.052 42.059 0.108 0.000 0.910 105 L HN 0.308 8.538 8.230 0.000 0.000 0.437 106 L N -1.863 119.346 121.223 -0.023 0.000 1.994 106 L HA -0.226 4.118 4.340 0.007 0.000 0.208 106 L C 2.461 179.137 176.870 -0.324 0.000 1.071 106 L CA 1.001 55.801 54.840 -0.067 0.000 0.745 106 L CB -0.603 41.480 42.059 0.040 0.000 0.892 106 L HN 0.044 8.274 8.230 0.000 0.000 0.431 107 V N -0.286 119.429 119.914 -0.332 0.000 2.282 107 V HA -0.348 3.777 4.120 0.007 0.000 0.249 107 V C 2.564 178.461 176.094 -0.328 0.000 1.057 107 V CA 2.510 64.592 62.300 -0.365 0.000 1.032 107 V CB -0.917 30.696 31.823 -0.350 0.000 0.645 107 V HN 0.519 8.709 8.190 0.000 0.000 0.447 108 T N 0.180 114.596 114.554 -0.230 0.000 2.720 108 T HA -0.137 4.217 4.350 0.007 0.000 0.268 108 T C 1.855 176.410 174.700 -0.241 0.000 1.037 108 T CA 1.530 63.524 62.100 -0.178 0.000 1.144 108 T CB -0.268 68.532 68.868 -0.113 0.000 0.864 108 T HN 0.308 8.548 8.240 0.000 0.000 0.444 109 L N 0.548 121.611 121.223 -0.267 0.000 2.072 109 L HA -0.027 4.317 4.340 0.007 0.000 0.205 109 L C 3.100 179.699 176.870 -0.452 0.000 1.079 109 L CA 1.075 55.761 54.840 -0.257 0.000 0.752 109 L CB -0.749 41.281 42.059 -0.049 0.000 0.906 109 L HN 0.247 8.477 8.230 0.000 0.000 0.436 110 A N 0.381 122.684 122.820 -0.862 0.000 1.892 110 A HA -0.257 4.068 4.320 0.007 0.000 0.218 110 A C 2.491 179.791 177.584 -0.473 0.000 1.188 110 A CA 2.031 53.444 52.037 -1.040 0.000 0.631 110 A CB -0.820 17.456 19.000 -1.207 0.000 0.822 110 A HN 0.417 8.567 8.150 0.000 0.000 0.447 111 A N -2.029 120.539 122.820 -0.419 0.000 2.019 111 A HA -0.157 4.167 4.320 0.007 0.000 0.219 111 A C 1.921 179.207 177.584 -0.496 0.000 1.164 111 A CA 1.600 53.390 52.037 -0.413 0.000 0.644 111 A CB -0.650 18.082 19.000 -0.447 0.000 0.805 111 A HN 0.735 8.885 8.150 0.000 0.000 0.449 112 H N -2.137 116.724 119.070 -0.349 0.000 2.885 112 H HA 0.332 4.893 4.556 0.008 0.000 0.260 112 H C -0.105 175.117 175.328 -0.178 0.000 0.985 112 H CA 0.179 56.036 56.048 -0.319 0.000 1.210 112 H CB 0.515 29.906 29.762 -0.618 0.000 1.466 112 H HN 0.303 8.583 8.280 0.000 0.000 0.493 113 L N 3.210 124.409 121.223 -0.039 0.000 2.732 113 L HA 0.194 4.538 4.340 0.007 0.000 0.246 113 L C -1.675 175.228 176.870 0.055 0.000 1.407 113 L CA -1.332 53.527 54.840 0.032 0.000 0.861 113 L CB 1.344 43.451 42.059 0.080 0.000 1.161 113 L HN -0.044 8.186 8.230 0.000 0.000 0.510 114 P HA -0.254 4.166 4.420 0.000 0.000 0.213 114 P C 1.505 178.855 177.300 0.082 0.000 1.170 114 P CA 1.809 64.932 63.100 0.038 0.000 0.902 114 P CB 0.447 32.143 31.700 -0.007 0.000 0.789 115 A N 0.102 122.957 122.820 0.057 0.000 1.940 115 A HA -0.200 4.124 4.320 0.007 0.000 0.219 115 A C 2.004 179.632 177.584 0.073 0.000 1.176 115 A CA 1.975 54.045 52.037 0.055 0.000 0.631 115 A CB -1.176 17.846 19.000 0.037 0.000 0.814 115 A HN 0.196 8.346 8.150 0.000 0.000 0.446 116 E N -1.696 118.563 120.200 0.098 0.000 2.385 116 E HA 0.110 4.464 4.350 0.007 0.000 0.194 116 E C 0.315 177.007 176.600 0.154 0.000 1.013 116 E CA -0.008 56.456 56.400 0.108 0.000 0.866 116 E CB -0.107 29.658 29.700 0.108 0.000 0.832 116 E HN 0.547 8.907 8.360 0.000 0.000 0.500 117 F N 2.578 122.540 119.950 0.020 0.000 2.733 117 F HA 0.127 4.657 4.527 0.006 0.000 0.344 117 F C 0.402 176.229 175.800 0.045 0.000 1.179 117 F CA -0.559 57.455 58.000 0.023 0.000 1.316 117 F CB -0.548 38.442 39.000 -0.017 0.000 1.577 117 F HN -0.196 8.104 8.300 0.000 0.000 0.591 118 T N -0.088 114.393 114.554 -0.121 0.000 2.828 118 T HA 0.227 4.582 4.350 0.007 0.000 0.290 118 T C -1.524 173.045 174.700 -0.218 0.000 1.019 118 T CA -1.519 60.513 62.100 -0.112 0.000 1.031 118 T CB 1.280 70.118 68.868 -0.050 0.000 1.001 118 T HN 0.086 8.326 8.240 0.000 0.000 0.531 119 P HA -0.074 4.346 4.420 0.000 0.000 0.216 119 P C 1.625 178.845 177.300 -0.132 0.000 1.153 119 P CA 1.705 64.735 63.100 -0.116 0.000 0.858 119 P CB -0.296 31.365 31.700 -0.065 0.000 0.789 120 A N -0.954 121.808 122.820 -0.097 0.000 1.930 120 A HA -0.112 4.213 4.320 0.007 0.000 0.217 120 A C 2.287 179.827 177.584 -0.074 0.000 1.175 120 A CA 1.516 53.509 52.037 -0.075 0.000 0.627 120 A CB -1.539 17.432 19.000 -0.048 0.000 0.815 120 A HN 0.039 8.189 8.150 0.000 0.000 0.443 121 V N -0.615 119.239 119.914 -0.101 0.000 2.453 121 V HA -0.246 3.878 4.120 0.007 0.000 0.247 121 V C 2.362 178.395 176.094 -0.102 0.000 1.048 121 V CA 2.059 64.310 62.300 -0.081 0.000 1.049 121 V CB -1.033 30.753 31.823 -0.062 0.000 0.672 121 V HN 0.856 9.046 8.190 0.000 0.000 0.457 122 H N 0.440 119.238 119.070 -0.454 0.000 2.319 122 H HA -0.202 4.358 4.556 0.007 0.000 0.299 122 H C 2.274 177.527 175.328 -0.126 0.000 1.092 122 H CA 1.518 57.258 56.048 -0.512 0.000 1.302 122 H CB 0.095 29.397 29.762 -0.768 0.000 1.373 122 H HN 0.408 8.688 8.280 0.000 0.000 0.497 123 A N 0.284 123.072 122.820 -0.053 0.000 1.883 123 A HA -0.201 4.123 4.320 0.007 0.000 0.217 123 A C 2.620 180.224 177.584 0.033 0.000 1.186 123 A CA 1.961 53.966 52.037 -0.054 0.000 0.624 123 A CB -0.917 18.031 19.000 -0.085 0.000 0.822 123 A HN 0.519 8.669 8.150 0.000 0.000 0.444 124 S N -0.159 115.563 115.700 0.037 0.000 2.348 124 S HA -0.111 4.363 4.470 0.007 0.000 0.221 124 S C 1.866 176.550 174.600 0.140 0.000 1.033 124 S CA 1.514 59.753 58.200 0.065 0.000 1.010 124 S CB -0.517 62.702 63.200 0.030 0.000 0.891 124 S HN 0.484 8.794 8.310 0.000 0.000 0.442 125 L N 1.089 122.416 121.223 0.173 0.000 2.042 125 L HA -0.189 4.155 4.340 0.007 0.000 0.210 125 L C 2.399 179.446 176.870 0.295 0.000 1.076 125 L CA 1.486 56.489 54.840 0.273 0.000 0.749 125 L CB -0.567 41.678 42.059 0.310 0.000 0.893 125 L HN 0.278 8.508 8.230 0.000 0.000 0.432 126 D N 0.133 120.684 120.400 0.252 0.000 2.084 126 D HA -0.200 4.445 4.640 0.007 0.000 0.194 126 D C 2.165 178.546 176.300 0.136 0.000 0.990 126 D CA 1.422 55.545 54.000 0.205 0.000 0.826 126 D CB 0.135 41.055 40.800 0.200 0.000 0.971 126 D HN 0.105 8.475 8.370 0.000 0.000 0.453 127 K N -0.836 119.637 120.400 0.121 0.000 2.103 127 K HA -0.142 4.182 4.320 0.007 0.000 0.207 127 K C 2.070 178.732 176.600 0.103 0.000 1.048 127 K CA 0.917 57.255 56.287 0.085 0.000 0.930 127 K CB -0.329 32.214 32.500 0.072 0.000 0.716 127 K HN 0.200 8.450 8.250 0.000 0.000 0.444 128 F N 1.774 121.729 119.950 0.008 0.000 2.102 128 F HA -0.148 4.382 4.527 0.006 0.000 0.298 128 F C 1.718 177.502 175.800 -0.026 0.000 1.105 128 F CA 1.354 59.346 58.000 -0.013 0.000 1.239 128 F CB -0.269 38.723 39.000 -0.013 0.000 0.991 128 F HN -0.127 8.173 8.300 0.000 0.000 0.474 129 L N -0.155 121.006 121.223 -0.104 0.000 2.141 129 L HA -0.138 4.206 4.340 0.007 0.000 0.209 129 L C 2.768 179.532 176.870 -0.177 0.000 1.094 129 L CA 0.994 55.711 54.840 -0.205 0.000 0.763 129 L CB -1.142 40.919 42.059 0.002 0.000 0.908 129 L HN 0.263 8.493 8.230 0.000 0.000 0.437 130 A N -0.463 122.300 122.820 -0.094 0.000 1.877 130 A HA -0.189 4.135 4.320 0.007 0.000 0.216 130 A C 2.511 180.002 177.584 -0.155 0.000 1.186 130 A CA 2.094 54.076 52.037 -0.092 0.000 0.620 130 A CB -0.599 18.375 19.000 -0.043 0.000 0.822 130 A HN 0.372 8.522 8.150 0.000 0.000 0.443 131 S N -0.444 115.156 115.700 -0.168 0.000 2.368 131 S HA -0.122 4.352 4.470 0.007 0.000 0.225 131 S C 1.863 176.304 174.600 -0.264 0.000 1.030 131 S CA 1.344 59.435 58.200 -0.181 0.000 0.999 131 S CB -0.474 62.654 63.200 -0.119 0.000 0.844 131 S HN 0.321 8.631 8.310 0.000 0.000 0.459 132 V N 1.661 121.339 119.914 -0.393 0.000 2.343 132 V HA -0.164 3.960 4.120 0.007 0.000 0.247 132 V C 2.448 178.346 176.094 -0.326 0.000 1.051 132 V CA 1.825 63.882 62.300 -0.406 0.000 1.036 132 V CB -0.805 30.670 31.823 -0.580 0.000 0.654 132 V HN 0.430 8.620 8.190 0.000 0.000 0.451 133 S N -0.546 114.974 115.700 -0.300 0.000 2.356 133 S HA -0.208 4.267 4.470 0.007 0.000 0.223 133 S C 2.090 176.391 174.600 -0.499 0.000 1.032 133 S CA 1.985 59.956 58.200 -0.383 0.000 1.005 133 S CB -0.420 62.649 63.200 -0.218 0.000 0.867 133 S HN 0.678 8.988 8.310 0.000 0.000 0.449 134 T N 2.131 116.481 114.554 -0.340 0.000 2.684 134 T HA -0.084 4.270 4.350 0.007 0.000 0.267 134 T C 1.935 176.460 174.700 -0.292 0.000 1.036 134 T CA 1.372 63.296 62.100 -0.293 0.000 1.148 134 T CB -0.478 68.274 68.868 -0.193 0.000 0.863 134 T HN 0.170 8.410 8.240 0.000 0.000 0.436 135 V N 1.539 121.297 119.914 -0.260 0.000 2.295 135 V HA -0.104 4.020 4.120 0.007 0.000 0.246 135 V C 2.481 178.427 176.094 -0.247 0.000 1.049 135 V CA 1.435 63.609 62.300 -0.211 0.000 1.024 135 V CB -0.621 31.099 31.823 -0.173 0.000 0.648 135 V HN 0.461 8.651 8.190 0.000 0.000 0.447 136 L N 0.615 121.625 121.223 -0.354 0.000 2.275 136 L HA -0.100 4.245 4.340 0.007 0.000 0.215 136 L C 2.201 178.808 176.870 -0.439 0.000 1.119 136 L CA 1.947 56.548 54.840 -0.397 0.000 0.790 136 L CB -0.716 41.038 42.059 -0.507 0.000 0.919 136 L HN 0.632 8.862 8.230 0.000 0.000 0.443 137 T N -5.682 108.507 114.554 -0.609 0.000 3.085 137 T HA 0.042 4.396 4.350 0.007 0.000 0.264 137 T C 1.669 176.147 174.700 -0.369 0.000 1.019 137 T CA 0.369 62.005 62.100 -0.773 0.000 0.910 137 T CB 0.232 68.420 68.868 -1.133 0.000 1.059 137 T HN 0.272 8.512 8.240 0.000 0.000 0.542 138 S N 1.942 117.518 115.700 -0.206 0.000 2.428 138 S HA 0.047 4.521 4.470 0.007 0.000 0.230 138 S C 1.540 176.134 174.600 -0.011 0.000 1.014 138 S CA 0.227 58.364 58.200 -0.107 0.000 0.957 138 S CB -0.445 62.694 63.200 -0.101 0.000 0.784 138 S HN 0.561 8.871 8.310 0.000 0.000 0.499 139 K N -0.134 120.292 120.400 0.042 0.000 2.437 139 K HA 0.291 4.615 4.320 0.007 0.000 0.205 139 K C 0.464 177.124 176.600 0.101 0.000 1.026 139 K CA -0.221 56.099 56.287 0.056 0.000 1.153 139 K CB -0.103 32.392 32.500 -0.009 0.000 0.863 139 K HN 0.438 8.688 8.250 0.000 0.000 0.502 140 Y N 1.803 122.051 120.300 -0.086 0.000 2.274 140 Y HA -0.225 4.328 4.550 0.005 0.000 0.290 140 Y C 1.122 177.023 175.900 0.001 0.000 1.145 140 Y CA 0.667 58.734 58.100 -0.055 0.000 1.203 140 Y CB 0.318 38.747 38.460 -0.051 0.000 0.984 140 Y HN 0.159 8.439 8.280 0.000 0.000 0.533 141 R N 0.000 120.589 120.500 0.148 0.000 2.786 141 R HA 0.000 4.344 4.340 0.007 0.000 0.208 141 R CA 0.000 56.157 56.100 0.095 0.000 0.921 141 R CB 0.000 30.352 30.300 0.086 0.000 0.687 141 R HN 0.000 8.270 8.270 0.000 0.000 0.535