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 2evk_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSGATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 0.000 176.087 176.094 -0.012 0.000 1.182 1 V CA 0.000 62.325 62.300 0.042 0.000 1.235 1 V CB 0.000 31.851 31.823 0.047 0.000 1.184 2 L N 4.050 125.257 121.223 -0.027 0.000 2.331 2 L HA 0.736 5.076 4.340 -0.001 0.000 0.275 2 L C 0.671 177.490 176.870 -0.086 0.000 1.022 2 L CA 0.344 55.019 54.840 -0.275 0.000 0.812 2 L CB 1.986 43.423 42.059 -1.035 0.000 1.257 2 L HN 0.886 9.116 8.230 0.000 0.000 0.435 3 S N 0.320 115.960 115.700 -0.101 0.000 2.589 3 S HA 0.093 4.563 4.470 -0.001 0.000 0.265 3 S C 1.027 175.693 174.600 0.110 0.000 1.342 3 S CA -0.058 58.153 58.200 0.018 0.000 1.005 3 S CB 0.767 63.961 63.200 -0.010 0.000 0.909 3 S HN 0.666 8.976 8.310 0.000 0.000 0.555 4 E N 1.992 122.295 120.200 0.171 0.000 2.110 4 E HA -0.039 4.311 4.350 -0.001 0.000 0.193 4 E C 2.010 178.709 176.600 0.164 0.000 0.988 4 E CA 1.897 58.432 56.400 0.225 0.000 0.804 4 E CB -1.146 28.642 29.700 0.147 0.000 0.745 4 E HN 0.858 9.218 8.360 0.000 0.000 0.458 5 G N -0.006 108.844 108.800 0.083 0.000 2.422 5 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 5 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 5 G C 1.450 176.371 174.900 0.034 0.000 1.140 5 G CA 0.763 45.896 45.100 0.055 0.000 0.775 5 G HN 0.350 8.640 8.290 0.000 0.000 0.545 6 E N -0.314 119.868 120.200 -0.031 0.000 2.051 6 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 6 E C 2.164 178.704 176.600 -0.101 0.000 0.991 6 E CA 0.949 57.273 56.400 -0.126 0.000 0.799 6 E CB -0.213 29.321 29.700 -0.276 0.000 0.748 6 E HN 0.716 9.076 8.360 0.000 0.000 0.449 7 W N 1.290 122.616 121.300 0.044 0.000 2.342 7 W HA -0.201 4.463 4.660 0.006 0.000 0.297 7 W C 2.426 178.982 176.519 0.061 0.000 1.213 7 W CA 0.751 58.125 57.345 0.048 0.000 1.251 7 W CB -0.070 29.413 29.460 0.039 0.000 1.136 7 W HN 0.141 8.321 8.180 0.000 0.000 0.526 8 Q N 0.098 120.060 119.800 0.270 0.000 2.167 8 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 8 Q C 2.157 178.274 176.000 0.194 0.000 0.970 8 Q CA 1.305 57.228 55.803 0.199 0.000 0.855 8 Q CB -0.500 28.316 28.738 0.130 0.000 0.911 8 Q HN 0.419 8.689 8.270 0.000 0.000 0.438 9 L N -0.360 120.955 121.223 0.153 0.000 2.093 9 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 9 L C 2.307 179.327 176.870 0.249 0.000 1.085 9 L CA 0.634 55.577 54.840 0.172 0.000 0.755 9 L CB -0.414 41.706 42.059 0.102 0.000 0.904 9 L HN 0.084 8.314 8.230 0.000 0.000 0.435 10 V N 0.273 120.320 119.914 0.221 0.000 2.295 10 V HA -0.292 3.827 4.120 -0.001 0.000 0.246 10 V C 2.320 178.589 176.094 0.293 0.000 1.049 10 V CA 1.755 64.212 62.300 0.261 0.000 1.024 10 V CB -0.367 31.600 31.823 0.240 0.000 0.648 10 V HN 0.364 8.554 8.190 0.000 0.000 0.447 11 L N -0.738 120.654 121.223 0.282 0.000 2.291 11 L HA -0.122 4.217 4.340 -0.001 0.000 0.214 11 L C 2.485 179.491 176.870 0.227 0.000 1.120 11 L CA 1.442 56.432 54.840 0.250 0.000 0.799 11 L CB -0.770 41.405 42.059 0.192 0.000 0.925 11 L HN 0.479 8.709 8.230 0.000 0.000 0.446 12 H N -0.250 118.904 119.070 0.139 0.000 2.326 12 H HA -0.157 4.398 4.556 -0.002 0.000 0.301 12 H C 2.148 177.504 175.328 0.047 0.000 1.081 12 H CA 1.904 58.003 56.048 0.085 0.000 1.334 12 H CB 0.013 29.824 29.762 0.080 0.000 1.385 12 H HN 0.024 8.304 8.280 0.000 0.000 0.504 13 V N 0.480 120.439 119.914 0.076 0.000 2.667 13 V HA -0.149 3.971 4.120 -0.001 0.000 0.252 13 V C 2.036 178.003 176.094 -0.212 0.000 1.065 13 V CA 1.540 63.762 62.300 -0.130 0.000 1.083 13 V CB -0.602 31.227 31.823 0.010 0.000 0.692 13 V HN 0.700 8.890 8.190 0.000 0.000 0.468 14 W N 0.418 121.612 121.300 -0.177 0.000 2.402 14 W HA -0.157 4.501 4.660 -0.003 0.000 0.286 14 W C 2.252 178.631 176.519 -0.233 0.000 1.221 14 W CA 1.479 58.710 57.345 -0.189 0.000 1.257 14 W CB -0.212 29.196 29.460 -0.087 0.000 1.120 14 W HN 0.411 8.591 8.180 0.000 0.000 0.551 15 A N 0.828 123.577 122.820 -0.118 0.000 1.972 15 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 15 A C 1.970 179.347 177.584 -0.345 0.000 1.169 15 A CA 1.546 53.468 52.037 -0.192 0.000 0.635 15 A CB -0.559 18.359 19.000 -0.136 0.000 0.810 15 A HN 0.088 8.238 8.150 0.000 0.000 0.446 16 K N -0.239 119.870 120.400 -0.484 0.000 2.057 16 K HA -0.021 4.298 4.320 -0.001 0.000 0.206 16 K C 1.957 178.175 176.600 -0.638 0.000 1.050 16 K CA 1.201 57.151 56.287 -0.562 0.000 0.935 16 K CB -1.017 30.955 32.500 -0.880 0.000 0.715 16 K HN 0.347 8.597 8.250 0.000 0.000 0.439 17 V N 2.196 121.557 119.914 -0.922 0.000 2.324 17 V HA -0.232 3.887 4.120 -0.001 0.000 0.250 17 V C 1.953 177.506 176.094 -0.902 0.000 1.060 17 V CA 1.799 63.312 62.300 -1.312 0.000 1.042 17 V CB -0.510 30.310 31.823 -1.672 0.000 0.650 17 V HN 0.396 8.586 8.190 0.000 0.000 0.450 18 E N -0.006 119.807 120.200 -0.645 0.000 2.478 18 E HA -0.040 4.309 4.350 -0.001 0.000 0.198 18 E C 2.139 178.612 176.600 -0.213 0.000 1.046 18 E CA 0.746 56.928 56.400 -0.362 0.000 0.870 18 E CB -0.195 29.363 29.700 -0.236 0.000 0.818 18 E HN 0.635 8.995 8.360 0.000 0.000 0.527 19 A N 1.372 124.071 122.820 -0.202 0.000 2.121 19 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 19 A C 0.995 178.556 177.584 -0.039 0.000 1.154 19 A CA 1.054 53.037 52.037 -0.090 0.000 0.679 19 A CB 0.284 19.251 19.000 -0.055 0.000 0.795 19 A HN 0.097 8.247 8.150 0.000 0.000 0.458 20 D N -1.560 118.825 120.400 -0.025 0.000 3.118 20 D HA 0.255 4.895 4.640 -0.001 0.000 0.259 20 D C 0.684 177.029 176.300 0.075 0.000 1.292 20 D CA -0.190 53.842 54.000 0.053 0.000 0.784 20 D CB 0.104 40.971 40.800 0.112 0.000 1.413 20 D HN -0.119 8.251 8.370 0.000 0.000 0.583 21 V N 1.206 121.089 119.914 -0.051 0.000 2.287 21 V HA -0.206 3.914 4.120 -0.001 0.000 0.248 21 V C 2.650 178.739 176.094 -0.008 0.000 1.053 21 V CA 2.268 64.518 62.300 -0.083 0.000 1.027 21 V CB -0.745 31.026 31.823 -0.086 0.000 0.646 21 V HN 0.535 8.725 8.190 0.000 0.000 0.447 22 A N 0.632 123.450 122.820 -0.004 0.000 1.883 22 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 22 A C 2.423 179.998 177.584 -0.014 0.000 1.186 22 A CA 2.165 54.197 52.037 -0.009 0.000 0.624 22 A CB -1.280 17.713 19.000 -0.012 0.000 0.822 22 A HN 0.544 8.694 8.150 0.000 0.000 0.444 23 G N -1.741 107.053 108.800 -0.011 0.000 2.421 23 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.217 23 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.217 23 G C 1.345 176.186 174.900 -0.098 0.000 1.143 23 G CA 1.166 46.225 45.100 -0.069 0.000 0.784 23 G HN 0.686 8.976 8.290 0.000 0.000 0.541 24 H N 0.255 119.258 119.070 -0.112 0.000 2.357 24 H HA 0.037 4.592 4.556 -0.002 0.000 0.301 24 H C 2.811 178.074 175.328 -0.108 0.000 1.082 24 H CA 1.311 57.285 56.048 -0.123 0.000 1.342 24 H CB -0.331 29.326 29.762 -0.176 0.000 1.389 24 H HN 0.337 8.617 8.280 0.000 0.000 0.511 25 G N 0.184 108.998 108.800 0.023 0.000 2.446 25 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.217 25 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.217 25 G C 1.467 176.328 174.900 -0.065 0.000 1.168 25 G CA 0.800 45.885 45.100 -0.025 0.000 0.771 25 G HN 0.410 8.700 8.290 0.000 0.000 0.551 26 Q N 0.038 119.795 119.800 -0.072 0.000 2.050 26 Q HA -0.090 4.249 4.340 -0.001 0.000 0.202 26 Q C 2.273 178.207 176.000 -0.109 0.000 0.980 26 Q CA 1.407 57.150 55.803 -0.099 0.000 0.840 26 Q CB -0.106 28.578 28.738 -0.091 0.000 0.898 26 Q HN 0.316 8.586 8.270 0.000 0.000 0.424 27 D N 0.501 120.842 120.400 -0.098 0.000 2.144 27 D HA -0.110 4.530 4.640 -0.001 0.000 0.199 27 D C 1.774 178.030 176.300 -0.075 0.000 0.984 27 D CA 0.913 54.860 54.000 -0.089 0.000 0.834 27 D CB -0.072 40.664 40.800 -0.106 0.000 0.955 27 D HN 0.238 8.608 8.370 0.000 0.000 0.465 28 I N 0.264 120.794 120.570 -0.067 0.000 2.202 28 I HA -0.209 3.960 4.170 -0.001 0.000 0.242 28 I C 2.314 178.329 176.117 -0.169 0.000 1.091 28 I CA 0.631 61.896 61.300 -0.059 0.000 1.368 28 I CB -0.087 37.906 38.000 -0.011 0.000 1.058 28 I HN -0.031 8.179 8.210 0.000 0.000 0.410 29 L N 0.261 121.333 121.223 -0.251 0.000 2.046 29 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 29 L C 2.494 178.964 176.870 -0.668 0.000 1.077 29 L CA 1.516 56.021 54.840 -0.560 0.000 0.747 29 L CB -0.444 41.322 42.059 -0.488 0.000 0.896 29 L HN 0.212 8.442 8.230 0.000 0.000 0.432 30 I N -0.560 119.830 120.570 -0.299 0.000 2.252 30 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 30 I C 2.772 178.816 176.117 -0.122 0.000 1.102 30 I CA 0.791 62.008 61.300 -0.138 0.000 1.385 30 I CB -0.180 37.778 38.000 -0.070 0.000 1.064 30 I HN 0.192 8.402 8.210 0.000 0.000 0.414 31 R N 1.311 121.732 120.500 -0.131 0.000 2.096 31 R HA -0.187 4.152 4.340 -0.001 0.000 0.235 31 R C 2.085 178.316 176.300 -0.116 0.000 1.127 31 R CA 1.559 57.593 56.100 -0.109 0.000 0.968 31 R CB -0.792 29.468 30.300 -0.067 0.000 0.861 31 R HN 0.284 8.554 8.270 0.000 0.000 0.440 32 L N -0.426 120.693 121.223 -0.172 0.000 2.017 32 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 32 L C 1.741 178.603 176.870 -0.013 0.000 1.073 32 L CA 1.793 56.567 54.840 -0.111 0.000 0.745 32 L CB -0.666 41.257 42.059 -0.226 0.000 0.894 32 L HN 0.117 8.347 8.230 0.000 0.000 0.432 33 F N 0.355 120.304 119.950 -0.001 0.000 2.234 33 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 33 F C 2.566 178.338 175.800 -0.048 0.000 1.087 33 F CA 1.440 59.436 58.000 -0.007 0.000 1.340 33 F CB -1.014 37.977 39.000 -0.016 0.000 1.031 33 F HN 0.203 8.503 8.300 0.000 0.000 0.500 34 K N -0.040 120.417 120.400 0.094 0.000 2.076 34 K HA -0.079 4.240 4.320 -0.001 0.000 0.204 34 K C 2.023 178.553 176.600 -0.117 0.000 1.051 34 K CA 1.417 57.697 56.287 -0.011 0.000 0.949 34 K CB -0.075 32.400 32.500 -0.041 0.000 0.726 34 K HN 0.107 8.357 8.250 0.000 0.000 0.443 35 S N -0.164 115.414 115.700 -0.203 0.000 2.436 35 S HA -0.017 4.452 4.470 -0.001 0.000 0.228 35 S C 0.098 174.209 174.600 -0.814 0.000 1.014 35 S CA 0.455 58.375 58.200 -0.467 0.000 0.950 35 S CB -0.020 62.879 63.200 -0.501 0.000 0.784 35 S HN 0.365 8.675 8.310 0.000 0.000 0.504 36 H N -0.575 118.367 119.070 -0.214 0.000 2.562 36 H HA 0.235 4.789 4.556 -0.003 0.000 0.230 36 H C -2.556 172.716 175.328 -0.093 0.000 1.415 36 H CA -1.461 54.408 56.048 -0.300 0.000 1.454 36 H CB 0.781 30.125 29.762 -0.696 0.000 1.716 36 H HN 0.114 8.394 8.280 0.000 0.000 0.538 37 P HA -0.172 4.248 4.420 0.000 0.000 0.223 37 P C 1.752 179.104 177.300 0.086 0.000 1.144 37 P CA 1.013 64.155 63.100 0.070 0.000 0.783 37 P CB 0.419 32.136 31.700 0.028 0.000 0.771 38 E N -0.073 120.182 120.200 0.092 0.000 2.204 38 E HA -0.176 4.174 4.350 -0.001 0.000 0.195 38 E C 1.434 178.098 176.600 0.108 0.000 0.990 38 E CA 2.017 58.492 56.400 0.125 0.000 0.821 38 E CB -1.622 28.199 29.700 0.202 0.000 0.750 38 E HN 0.312 8.672 8.360 0.000 0.000 0.477 39 T N -0.162 114.408 114.554 0.027 0.000 2.867 39 T HA -0.114 4.235 4.350 -0.001 0.000 0.268 39 T C 1.964 176.863 174.700 0.331 0.000 1.057 39 T CA 0.948 63.059 62.100 0.020 0.000 1.136 39 T CB -0.385 68.519 68.868 0.060 0.000 0.874 39 T HN 0.133 8.373 8.240 0.000 0.000 0.466 40 L N 1.623 122.981 121.223 0.225 0.000 2.265 40 L HA 0.085 4.424 4.340 -0.001 0.000 0.215 40 L C 2.256 179.170 176.870 0.073 0.000 1.117 40 L CA 1.485 56.282 54.840 -0.073 0.000 0.782 40 L CB -0.815 41.027 42.059 -0.361 0.000 0.914 40 L HN 0.322 8.552 8.230 0.000 0.000 0.441 41 E N -0.747 119.514 120.200 0.102 0.000 2.333 41 E HA -0.182 4.168 4.350 -0.001 0.000 0.198 41 E C 1.480 178.119 176.600 0.065 0.000 1.007 41 E CA 0.507 56.958 56.400 0.084 0.000 0.845 41 E CB 0.002 29.762 29.700 0.100 0.000 0.766 41 E HN 0.380 8.740 8.360 0.000 0.000 0.507 42 K N 0.061 120.499 120.400 0.063 0.000 2.504 42 K HA 0.006 4.325 4.320 -0.001 0.000 0.195 42 K C -0.165 176.187 176.600 -0.414 0.000 1.036 42 K CA 0.484 56.667 56.287 -0.173 0.000 0.984 42 K CB 0.128 32.464 32.500 -0.274 0.000 0.788 42 K HN 0.080 8.330 8.250 0.000 0.000 0.488 43 F N 1.125 121.037 119.950 -0.064 0.000 2.359 43 F HA 0.192 4.717 4.527 -0.002 0.000 0.369 43 F C 0.956 176.620 175.800 -0.226 0.000 1.084 43 F CA -0.811 57.063 58.000 -0.210 0.000 1.096 43 F CB 1.224 40.119 39.000 -0.174 0.000 1.335 43 F HN -0.162 8.138 8.300 0.000 0.000 0.457 44 D N 1.341 121.677 120.400 -0.106 0.000 2.144 44 D HA -0.123 4.516 4.640 -0.001 0.000 0.199 44 D C 1.748 177.991 176.300 -0.094 0.000 0.984 44 D CA 1.353 55.301 54.000 -0.086 0.000 0.834 44 D CB 0.118 40.860 40.800 -0.098 0.000 0.955 44 D HN 0.515 8.885 8.370 0.000 0.000 0.465 45 R N -0.524 119.857 120.500 -0.199 0.000 2.310 45 R HA 0.082 4.421 4.340 -0.001 0.000 0.202 45 R C 0.777 177.208 176.300 0.218 0.000 0.933 45 R CA 0.038 56.067 56.100 -0.120 0.000 1.054 45 R CB 0.242 30.447 30.300 -0.157 0.000 0.985 45 R HN 0.116 8.386 8.270 0.000 0.000 0.489 46 F N 0.642 120.672 119.950 0.133 0.000 2.724 46 F HA 0.151 4.677 4.527 -0.002 0.000 0.306 46 F C 1.539 177.362 175.800 0.038 0.000 1.100 46 F CA -0.231 57.818 58.000 0.081 0.000 1.255 46 F CB 0.199 39.136 39.000 -0.106 0.000 1.072 46 F HN -0.091 8.209 8.300 0.000 0.000 0.589 47 K N 0.476 121.007 120.400 0.219 0.000 2.487 47 K HA -0.054 4.266 4.320 -0.001 0.000 0.192 47 K C 0.951 177.644 176.600 0.156 0.000 1.027 47 K CA 0.925 57.272 56.287 0.100 0.000 1.054 47 K CB -0.974 31.555 32.500 0.048 0.000 0.824 47 K HN 0.493 8.743 8.250 0.000 0.000 0.510 48 H N -0.040 119.049 119.070 0.031 0.000 2.547 48 H HA 0.211 4.766 4.556 -0.001 0.000 0.266 48 H C 0.096 175.433 175.328 0.014 0.000 0.988 48 H CA -0.535 55.526 56.048 0.021 0.000 1.147 48 H CB -0.123 29.657 29.762 0.029 0.000 1.365 48 H HN -0.004 8.276 8.280 0.000 0.000 0.589 49 L N 2.188 123.335 121.223 -0.127 0.000 2.283 49 L HA 0.171 4.510 4.340 -0.001 0.000 0.287 49 L C 0.545 177.357 176.870 -0.097 0.000 1.073 49 L CA -0.543 54.176 54.840 -0.201 0.000 0.822 49 L CB 1.136 43.073 42.059 -0.203 0.000 1.186 49 L HN 0.209 8.439 8.230 0.000 0.000 0.436 50 K N 1.078 121.431 120.400 -0.079 0.000 2.323 50 K HA 0.124 4.444 4.320 -0.001 0.000 0.197 50 K C 0.760 177.336 176.600 -0.040 0.000 1.043 50 K CA 0.352 56.613 56.287 -0.044 0.000 0.997 50 K CB 0.431 32.913 32.500 -0.029 0.000 0.807 50 K HN 0.722 8.972 8.250 0.000 0.000 0.497 51 T N -3.027 111.497 114.554 -0.050 0.000 2.906 51 T HA 0.271 4.620 4.350 -0.001 0.000 0.295 51 T C 1.011 175.685 174.700 -0.043 0.000 1.075 51 T CA -0.823 61.253 62.100 -0.040 0.000 1.005 51 T CB 2.661 71.505 68.868 -0.039 0.000 1.136 51 T HN 0.043 8.283 8.240 0.000 0.000 0.498 52 E N 0.957 121.137 120.200 -0.034 0.000 2.097 52 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 52 E C 2.203 178.774 176.600 -0.048 0.000 1.000 52 E CA 1.658 58.036 56.400 -0.035 0.000 0.804 52 E CB -0.551 29.130 29.700 -0.032 0.000 0.740 52 E HN 0.791 9.151 8.360 0.000 0.000 0.454 53 A N 0.760 123.553 122.820 -0.046 0.000 1.933 53 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 53 A C 1.952 179.500 177.584 -0.060 0.000 1.175 53 A CA 1.639 53.647 52.037 -0.049 0.000 0.628 53 A CB -0.476 18.499 19.000 -0.041 0.000 0.814 53 A HN 0.363 8.513 8.150 0.000 0.000 0.444 54 E N -0.793 119.366 120.200 -0.069 0.000 2.106 54 E HA -0.134 4.216 4.350 -0.001 0.000 0.192 54 E C 2.055 178.587 176.600 -0.114 0.000 0.984 54 E CA 1.198 57.542 56.400 -0.093 0.000 0.806 54 E CB -0.214 29.418 29.700 -0.114 0.000 0.750 54 E HN 0.655 9.015 8.360 0.000 0.000 0.458 55 M N 0.415 119.953 119.600 -0.104 0.000 2.159 55 M HA -0.163 4.316 4.480 -0.001 0.000 0.263 55 M C 2.016 178.244 176.300 -0.120 0.000 1.063 55 M CA 1.371 56.597 55.300 -0.124 0.000 1.110 55 M CB -0.080 32.474 32.600 -0.077 0.000 1.374 55 M HN -0.060 8.230 8.290 0.000 0.000 0.411 56 K N 0.085 120.432 120.400 -0.089 0.000 2.217 56 K HA -0.009 4.311 4.320 -0.001 0.000 0.202 56 K C 1.822 178.380 176.600 -0.070 0.000 1.051 56 K CA 1.191 57.430 56.287 -0.080 0.000 0.952 56 K CB -0.096 32.364 32.500 -0.066 0.000 0.736 56 K HN 0.264 8.514 8.250 0.000 0.000 0.453 57 A N 1.172 123.951 122.820 -0.067 0.000 2.208 57 A HA -0.011 4.309 4.320 -0.001 0.000 0.209 57 A C 1.067 178.622 177.584 -0.049 0.000 1.161 57 A CA 0.158 52.165 52.037 -0.051 0.000 0.782 57 A CB 0.044 19.016 19.000 -0.046 0.000 0.816 57 A HN 0.142 8.292 8.150 0.000 0.000 0.477 58 S N 0.019 115.674 115.700 -0.075 0.000 2.422 58 S HA 0.153 4.623 4.470 -0.001 0.000 0.283 58 S C 0.870 175.449 174.600 -0.034 0.000 1.163 58 S CA -0.158 58.008 58.200 -0.057 0.000 1.054 58 S CB 0.650 63.784 63.200 -0.111 0.000 0.967 58 S HN 0.534 8.844 8.310 0.000 0.000 0.499 59 E N 3.455 123.662 120.200 0.011 0.000 2.077 59 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 59 E C 0.781 177.422 176.600 0.068 0.000 0.989 59 E CA 1.731 58.149 56.400 0.031 0.000 0.800 59 E CB -0.015 29.711 29.700 0.044 0.000 0.746 59 E HN 0.830 9.190 8.360 0.000 0.000 0.452 60 D N 0.242 120.715 120.400 0.121 0.000 2.144 60 D HA -0.155 4.485 4.640 -0.001 0.000 0.199 60 D C 1.922 178.369 176.300 0.245 0.000 0.984 60 D CA 0.671 54.811 54.000 0.233 0.000 0.834 60 D CB -0.056 40.956 40.800 0.353 0.000 0.955 60 D HN 0.165 8.535 8.370 0.000 0.000 0.465 61 L N 0.548 121.738 121.223 -0.055 0.000 2.046 61 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 61 L C 2.140 178.959 176.870 -0.084 0.000 1.077 61 L CA 1.448 56.040 54.840 -0.413 0.000 0.747 61 L CB -0.137 41.465 42.059 -0.762 0.000 0.896 61 L HN -0.069 8.161 8.230 0.000 0.000 0.432 62 K N -0.075 120.295 120.400 -0.051 0.000 2.057 62 K HA -0.225 4.094 4.320 -0.001 0.000 0.207 62 K C 2.115 178.736 176.600 0.035 0.000 1.049 62 K CA 1.570 57.846 56.287 -0.018 0.000 0.931 62 K CB -0.019 32.469 32.500 -0.020 0.000 0.714 62 K HN 0.287 8.537 8.250 0.000 0.000 0.440 63 K N -0.584 119.866 120.400 0.083 0.000 2.057 63 K HA -0.219 4.100 4.320 -0.001 0.000 0.207 63 K C 2.235 178.930 176.600 0.158 0.000 1.049 63 K CA 1.780 58.134 56.287 0.111 0.000 0.931 63 K CB -0.348 32.230 32.500 0.130 0.000 0.714 63 K HN 0.328 8.578 8.250 0.000 0.000 0.440 64 H N 0.273 119.427 119.070 0.140 0.000 2.387 64 H HA -0.051 4.504 4.556 -0.001 0.000 0.299 64 H C 1.947 177.347 175.328 0.120 0.000 1.090 64 H CA 1.862 58.021 56.048 0.185 0.000 1.332 64 H CB -0.442 29.529 29.762 0.348 0.000 1.386 64 H HN 0.248 8.528 8.280 0.000 0.000 0.516 65 G N -0.369 108.414 108.800 -0.029 0.000 2.422 65 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.218 65 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.218 65 G C 1.795 176.651 174.900 -0.073 0.000 1.140 65 G CA 0.969 46.008 45.100 -0.101 0.000 0.775 65 G HN 0.387 8.677 8.290 0.000 0.000 0.545 66 V N 0.807 120.705 119.914 -0.027 0.000 2.453 66 V HA -0.141 3.979 4.120 -0.001 0.000 0.247 66 V C 3.116 179.208 176.094 -0.003 0.000 1.048 66 V CA 2.214 64.510 62.300 -0.006 0.000 1.049 66 V CB -0.725 31.105 31.823 0.012 0.000 0.672 66 V HN 0.356 8.546 8.190 0.000 0.000 0.457 67 T N 0.123 114.669 114.554 -0.014 0.000 2.720 67 T HA -0.179 4.171 4.350 -0.001 0.000 0.268 67 T C 1.956 176.633 174.700 -0.038 0.000 1.037 67 T CA 1.745 63.844 62.100 -0.003 0.000 1.144 67 T CB -0.217 68.677 68.868 0.043 0.000 0.864 67 T HN 0.278 8.518 8.240 0.000 0.000 0.444 68 V N 1.418 121.248 119.914 -0.139 0.000 2.295 68 V HA -0.102 4.017 4.120 -0.001 0.000 0.246 68 V C 2.478 178.574 176.094 0.004 0.000 1.049 68 V CA 1.510 63.756 62.300 -0.089 0.000 1.024 68 V CB -0.606 31.124 31.823 -0.155 0.000 0.648 68 V HN 0.445 8.635 8.190 0.000 0.000 0.447 69 L N -0.519 120.728 121.223 0.040 0.000 2.156 69 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 69 L C 2.583 179.585 176.870 0.221 0.000 1.095 69 L CA 1.546 56.493 54.840 0.179 0.000 0.770 69 L CB -0.889 41.251 42.059 0.135 0.000 0.914 69 L HN 0.372 8.602 8.230 0.000 0.000 0.439 70 T N 0.064 114.686 114.554 0.113 0.000 2.746 70 T HA -0.148 4.201 4.350 -0.001 0.000 0.267 70 T C 2.036 176.767 174.700 0.052 0.000 1.039 70 T CA 1.358 63.517 62.100 0.099 0.000 1.142 70 T CB -0.130 68.775 68.868 0.062 0.000 0.866 70 T HN 0.442 8.682 8.240 0.000 0.000 0.444 71 A N 1.268 124.103 122.820 0.026 0.000 1.898 71 A HA 0.015 4.335 4.320 -0.001 0.000 0.216 71 A C 2.227 179.759 177.584 -0.088 0.000 1.181 71 A CA 1.186 53.219 52.037 -0.007 0.000 0.620 71 A CB -0.793 18.218 19.000 0.019 0.000 0.819 71 A HN 0.396 8.546 8.150 0.000 0.000 0.442 72 L N 0.265 121.410 121.223 -0.130 0.000 2.046 72 L HA -0.014 4.325 4.340 -0.001 0.000 0.208 72 L C 2.371 178.952 176.870 -0.482 0.000 1.077 72 L CA 2.327 56.965 54.840 -0.336 0.000 0.747 72 L CB -1.181 40.686 42.059 -0.320 0.000 0.896 72 L HN 0.300 8.530 8.230 0.000 0.000 0.432 73 G N -1.046 107.529 108.800 -0.375 0.000 2.418 73 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 73 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 73 G C 1.599 176.303 174.900 -0.326 0.000 1.158 73 G CA 0.840 45.599 45.100 -0.569 0.000 0.771 73 G HN 0.640 8.930 8.290 0.000 0.000 0.545 74 A N 0.559 123.288 122.820 -0.152 0.000 1.933 74 A HA 0.082 4.401 4.320 -0.001 0.000 0.218 74 A C 2.389 179.904 177.584 -0.115 0.000 1.175 74 A CA 1.209 53.188 52.037 -0.096 0.000 0.628 74 A CB -0.307 18.670 19.000 -0.039 0.000 0.814 74 A HN 0.385 8.535 8.150 0.000 0.000 0.444 75 I N -0.392 120.090 120.570 -0.146 0.000 2.202 75 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 75 I C 2.328 178.380 176.117 -0.110 0.000 1.091 75 I CA 1.076 62.317 61.300 -0.098 0.000 1.368 75 I CB -0.280 37.628 38.000 -0.153 0.000 1.058 75 I HN 0.280 8.490 8.210 0.000 0.000 0.410 76 L N 0.361 121.435 121.223 -0.247 0.000 2.083 76 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 76 L C 2.377 179.119 176.870 -0.212 0.000 1.083 76 L CA 1.400 56.129 54.840 -0.186 0.000 0.752 76 L CB -0.550 41.275 42.059 -0.391 0.000 0.899 76 L HN 0.178 8.408 8.230 0.000 0.000 0.433 77 K N -0.141 120.127 120.400 -0.219 0.000 2.360 77 K HA -0.110 4.209 4.320 -0.001 0.000 0.201 77 K C 1.582 178.051 176.600 -0.218 0.000 1.046 77 K CA 0.624 56.807 56.287 -0.174 0.000 0.945 77 K CB 0.070 32.502 32.500 -0.113 0.000 0.750 77 K HN 0.119 8.369 8.250 0.000 0.000 0.464 78 K N 0.963 121.235 120.400 -0.212 0.000 2.487 78 K HA 0.016 4.336 4.320 -0.001 0.000 0.192 78 K C -0.108 176.275 176.600 -0.361 0.000 1.027 78 K CA 0.276 56.445 56.287 -0.196 0.000 1.054 78 K CB 0.081 32.546 32.500 -0.059 0.000 0.824 78 K HN 0.085 8.335 8.250 0.000 0.000 0.510 79 K N 0.253 120.180 120.400 -0.790 0.000 3.311 79 K HA -0.273 4.047 4.320 -0.001 0.000 0.270 79 K C 0.764 176.766 176.600 -0.997 0.000 0.927 79 K CA 0.332 55.514 56.287 -1.842 0.000 0.706 79 K CB -1.916 29.644 32.500 -1.566 0.000 1.418 79 K HN 0.507 8.757 8.250 0.000 0.000 0.459 80 G N -0.406 108.065 108.800 -0.548 0.000 2.284 80 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.230 80 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.230 80 G C -0.124 174.291 174.900 -0.807 0.000 1.021 80 G CA 0.224 45.042 45.100 -0.470 0.000 0.619 80 G HN 0.555 8.845 8.290 0.000 0.000 0.510 81 H N 1.402 120.227 119.070 -0.409 0.000 2.768 81 H HA 0.478 5.033 4.556 -0.001 0.000 0.219 81 H C 1.262 176.507 175.328 -0.139 0.000 1.898 81 H CA 0.539 56.431 56.048 -0.260 0.000 1.313 81 H CB -0.668 28.987 29.762 -0.179 0.000 1.701 81 H HN 0.798 9.078 8.280 0.000 0.000 0.534 82 H N -0.974 118.100 119.070 0.007 0.000 2.662 82 H HA 0.168 4.723 4.556 -0.002 0.000 0.268 82 H C 1.264 176.605 175.328 0.022 0.000 1.152 82 H CA -0.050 56.005 56.048 0.011 0.000 1.072 82 H CB 0.557 30.327 29.762 0.013 0.000 1.660 82 H HN 0.493 8.773 8.280 0.000 0.000 0.584 83 E N 2.160 122.491 120.200 0.218 0.000 2.097 83 E HA -0.206 4.143 4.350 -0.001 0.000 0.196 83 E C 2.167 178.828 176.600 0.102 0.000 1.000 83 E CA 1.510 58.003 56.400 0.156 0.000 0.804 83 E CB -0.003 29.748 29.700 0.085 0.000 0.740 83 E HN 0.533 8.893 8.360 0.000 0.000 0.454 84 A N 0.534 123.403 122.820 0.082 0.000 1.972 84 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 84 A C 1.846 179.464 177.584 0.057 0.000 1.169 84 A CA 1.726 53.797 52.037 0.058 0.000 0.635 84 A CB -0.345 18.681 19.000 0.044 0.000 0.810 84 A HN 0.266 8.416 8.150 0.000 0.000 0.446 85 E N -1.019 119.224 120.200 0.070 0.000 2.170 85 E HA 0.030 4.379 4.350 -0.001 0.000 0.191 85 E C 1.739 178.371 176.600 0.053 0.000 0.981 85 E CA 0.366 56.799 56.400 0.055 0.000 0.830 85 E CB -0.149 29.582 29.700 0.051 0.000 0.775 85 E HN 0.440 8.800 8.360 0.000 0.000 0.470 86 L N 0.901 122.154 121.223 0.051 0.000 2.131 86 L HA 0.000 4.340 4.340 -0.001 0.000 0.206 86 L C 1.727 178.620 176.870 0.037 0.000 1.087 86 L CA 1.642 56.497 54.840 0.026 0.000 0.767 86 L CB -0.124 41.908 42.059 -0.046 0.000 0.917 86 L HN -0.074 8.156 8.230 0.000 0.000 0.441 87 K N -0.243 120.184 120.400 0.045 0.000 2.032 87 K HA -0.159 4.160 4.320 -0.001 0.000 0.209 87 K C -0.283 176.351 176.600 0.056 0.000 1.048 87 K CA 2.023 58.337 56.287 0.046 0.000 0.927 87 K CB -1.188 31.338 32.500 0.044 0.000 0.712 87 K HN 0.331 8.581 8.250 0.000 0.000 0.441 88 P HA -0.119 4.301 4.420 0.000 0.000 0.220 88 P C 1.211 178.564 177.300 0.088 0.000 1.148 88 P CA 1.030 64.168 63.100 0.063 0.000 0.803 88 P CB 0.080 31.816 31.700 0.060 0.000 0.782 89 L N -1.170 120.116 121.223 0.106 0.000 2.109 89 L HA -0.102 4.238 4.340 -0.001 0.000 0.207 89 L C 2.435 179.407 176.870 0.171 0.000 1.086 89 L CA 1.316 56.246 54.840 0.151 0.000 0.760 89 L CB -1.063 41.102 42.059 0.176 0.000 0.910 89 L HN -0.035 8.195 8.230 0.000 0.000 0.437 90 A N -0.225 122.671 122.820 0.127 0.000 1.908 90 A HA -0.301 4.018 4.320 -0.001 0.000 0.218 90 A C 2.191 179.916 177.584 0.235 0.000 1.181 90 A CA 2.023 54.190 52.037 0.217 0.000 0.627 90 A CB -0.498 18.576 19.000 0.124 0.000 0.818 90 A HN 0.422 8.572 8.150 0.000 0.000 0.445 91 Q N 0.520 120.386 119.800 0.110 0.000 2.046 91 Q HA -0.149 4.191 4.340 -0.001 0.000 0.200 91 Q C 2.277 178.256 176.000 -0.036 0.000 0.975 91 Q CA 2.668 58.489 55.803 0.031 0.000 0.836 91 Q CB -0.328 28.422 28.738 0.019 0.000 0.896 91 Q HN 0.744 9.014 8.270 0.000 0.000 0.428 92 S N -1.215 114.477 115.700 -0.013 0.000 2.387 92 S HA -0.018 4.451 4.470 -0.001 0.000 0.226 92 S C 2.071 176.569 174.600 -0.170 0.000 1.026 92 S CA 0.818 58.931 58.200 -0.146 0.000 0.972 92 S CB -0.880 62.298 63.200 -0.037 0.000 0.814 92 S HN 0.511 8.821 8.310 0.000 0.000 0.477 93 G N 1.270 110.112 108.800 0.070 0.000 2.422 93 G HA2 0.095 4.054 3.960 -0.001 0.000 0.218 93 G HA3 0.095 4.054 3.960 -0.001 0.000 0.218 93 G C 1.547 176.164 174.900 -0.473 0.000 1.146 93 G CA 0.761 45.897 45.100 0.060 0.000 0.769 93 G HN 0.812 9.102 8.290 0.000 0.000 0.547 94 A N -0.076 122.446 122.820 -0.497 0.000 2.095 94 A HA 0.259 4.579 4.320 -0.001 0.000 0.212 94 A C 2.316 179.493 177.584 -0.678 0.000 1.162 94 A CA 2.020 53.507 52.037 -0.917 0.000 0.753 94 A CB -0.090 18.668 19.000 -0.403 0.000 0.840 94 A HN 0.506 8.656 8.150 0.000 0.000 0.468 95 T N -5.136 109.168 114.554 -0.417 0.000 3.004 95 T HA 0.330 4.679 4.350 -0.001 0.000 0.266 95 T C 1.226 175.745 174.700 -0.300 0.000 0.986 95 T CA 0.523 62.444 62.100 -0.298 0.000 0.902 95 T CB 0.385 69.142 68.868 -0.184 0.000 1.118 95 T HN 0.277 8.517 8.240 0.000 0.000 0.522 96 K N -0.314 119.847 120.400 -0.397 0.000 2.537 96 K HA 0.188 4.508 4.320 -0.001 0.000 0.216 96 K C 1.639 178.013 176.600 -0.377 0.000 1.349 96 K CA -0.014 56.014 56.287 -0.431 0.000 0.841 96 K CB 0.313 32.425 32.500 -0.646 0.000 1.659 96 K HN 0.184 8.434 8.250 0.000 0.000 0.435 97 H N 1.981 120.942 119.070 -0.181 0.000 2.512 97 H HA 0.132 4.687 4.556 -0.001 0.000 0.279 97 H C -0.196 175.004 175.328 -0.213 0.000 0.999 97 H CA 0.594 56.539 56.048 -0.172 0.000 1.283 97 H CB 0.263 29.953 29.762 -0.121 0.000 1.421 97 H HN 0.133 8.413 8.280 0.000 0.000 0.554 98 K N 0.848 121.073 120.400 -0.293 0.000 3.974 98 K HA -0.138 4.181 4.320 -0.001 0.000 0.280 98 K C -0.699 175.806 176.600 -0.159 0.000 0.949 98 K CA 0.274 56.292 56.287 -0.448 0.000 0.817 98 K CB -1.658 30.677 32.500 -0.275 0.000 1.535 98 K HN 0.247 8.497 8.250 0.000 0.000 0.444 99 I N 2.559 123.084 120.570 -0.075 0.000 2.306 99 I HA 0.204 4.373 4.170 -0.001 0.000 0.288 99 I C -1.707 174.536 176.117 0.209 0.000 1.036 99 I CA -2.808 58.562 61.300 0.118 0.000 1.221 99 I CB 0.531 38.687 38.000 0.261 0.000 1.385 99 I HN 0.025 8.235 8.210 0.000 0.000 0.472 100 P HA 0.201 4.621 4.420 0.000 0.000 0.272 100 P C 1.284 178.613 177.300 0.049 0.000 1.223 100 P CA -0.396 62.689 63.100 -0.025 0.000 0.784 100 P CB 1.292 32.810 31.700 -0.303 0.000 0.923 101 I N 1.146 121.749 120.570 0.055 0.000 2.335 101 I HA -0.244 3.925 4.170 -0.001 0.000 0.251 101 I C 2.323 178.386 176.117 -0.090 0.000 1.129 101 I CA 1.912 63.205 61.300 -0.012 0.000 1.402 101 I CB -1.686 36.276 38.000 -0.062 0.000 1.069 101 I HN 0.393 8.603 8.210 0.000 0.000 0.424 102 K N 0.154 120.452 120.400 -0.171 0.000 2.103 102 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 102 K C 2.048 178.333 176.600 -0.525 0.000 1.048 102 K CA 1.164 57.236 56.287 -0.358 0.000 0.930 102 K CB -1.779 30.509 32.500 -0.353 0.000 0.716 102 K HN 0.535 8.785 8.250 0.000 0.000 0.444 103 Y N 0.972 121.027 120.300 -0.409 0.000 2.293 103 Y HA 0.093 4.642 4.550 -0.003 0.000 0.291 103 Y C 2.448 178.325 175.900 -0.038 0.000 1.137 103 Y CA 0.856 58.824 58.100 -0.221 0.000 1.202 103 Y CB -0.200 38.306 38.460 0.076 0.000 0.990 103 Y HN 0.022 8.302 8.280 0.000 0.000 0.537 104 L N -0.157 121.159 121.223 0.155 0.000 2.217 104 L HA -0.173 4.166 4.340 -0.001 0.000 0.211 104 L C 1.973 178.919 176.870 0.128 0.000 1.107 104 L CA 1.108 56.053 54.840 0.175 0.000 0.783 104 L CB -0.444 41.693 42.059 0.130 0.000 0.919 104 L HN 0.298 8.528 8.230 0.000 0.000 0.442 105 E N 0.295 120.499 120.200 0.007 0.000 2.051 105 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 105 E C 2.189 178.884 176.600 0.159 0.000 0.991 105 E CA 1.272 57.694 56.400 0.035 0.000 0.799 105 E CB -0.214 29.452 29.700 -0.055 0.000 0.748 105 E HN 0.445 8.805 8.360 0.000 0.000 0.449 106 F N 0.851 120.803 119.950 0.003 0.000 2.065 106 F HA -0.231 4.293 4.527 -0.005 0.000 0.298 106 F C 2.582 178.417 175.800 0.059 0.000 1.112 106 F CA 0.447 58.393 58.000 -0.089 0.000 1.212 106 F CB -0.166 38.661 39.000 -0.288 0.000 0.975 106 F HN 0.039 8.339 8.300 0.000 0.000 0.476 107 I N -0.682 120.059 120.570 0.285 0.000 2.546 107 I HA -0.230 3.939 4.170 -0.001 0.000 0.255 107 I C 2.270 178.505 176.117 0.197 0.000 1.163 107 I CA 0.817 62.245 61.300 0.212 0.000 1.457 107 I CB -0.121 38.000 38.000 0.202 0.000 1.092 107 I HN 0.017 8.227 8.210 0.000 0.000 0.434 108 S N 0.745 116.570 115.700 0.209 0.000 2.370 108 S HA -0.231 4.238 4.470 -0.001 0.000 0.226 108 S C 1.698 176.420 174.600 0.202 0.000 1.033 108 S CA 1.656 59.974 58.200 0.196 0.000 1.011 108 S CB -0.251 63.065 63.200 0.192 0.000 0.852 108 S HN 0.537 8.847 8.310 0.000 0.000 0.457 109 E N 1.224 121.555 120.200 0.217 0.000 2.077 109 E HA -0.072 4.278 4.350 -0.001 0.000 0.193 109 E C 2.341 179.070 176.600 0.214 0.000 0.989 109 E CA 1.011 57.542 56.400 0.219 0.000 0.800 109 E CB -0.258 29.587 29.700 0.242 0.000 0.746 109 E HN 0.507 8.867 8.360 0.000 0.000 0.452 110 A N 0.993 123.927 122.820 0.189 0.000 1.933 110 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 110 A C 2.176 179.867 177.584 0.177 0.000 1.175 110 A CA 1.094 53.222 52.037 0.151 0.000 0.628 110 A CB -0.574 18.476 19.000 0.083 0.000 0.814 110 A HN 0.144 8.294 8.150 0.000 0.000 0.444 111 I N -0.385 120.286 120.570 0.168 0.000 2.179 111 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 111 I C 2.292 178.516 176.117 0.178 0.000 1.088 111 I CA 1.403 62.799 61.300 0.160 0.000 1.357 111 I CB -0.311 37.794 38.000 0.175 0.000 1.051 111 I HN 0.299 8.509 8.210 0.000 0.000 0.409 112 I N -0.090 120.628 120.570 0.248 0.000 2.226 112 I HA -0.348 3.821 4.170 -0.001 0.000 0.245 112 I C 2.658 178.982 176.117 0.345 0.000 1.100 112 I CA 1.601 63.117 61.300 0.359 0.000 1.374 112 I CB -0.572 37.639 38.000 0.351 0.000 1.057 112 I HN 0.292 8.502 8.210 0.000 0.000 0.413 113 H N 0.604 119.789 119.070 0.191 0.000 2.319 113 H HA -0.152 4.402 4.556 -0.003 0.000 0.299 113 H C 2.132 177.538 175.328 0.129 0.000 1.092 113 H CA 2.169 58.311 56.048 0.158 0.000 1.302 113 H CB -0.100 29.719 29.762 0.095 0.000 1.373 113 H HN 0.046 8.326 8.280 0.000 0.000 0.497 114 V N 0.597 120.578 119.914 0.111 0.000 2.453 114 V HA -0.199 3.921 4.120 -0.001 0.000 0.247 114 V C 2.679 178.732 176.094 -0.067 0.000 1.048 114 V CA 1.544 63.835 62.300 -0.015 0.000 1.049 114 V CB -0.559 31.284 31.823 0.033 0.000 0.672 114 V HN 0.415 8.605 8.190 0.000 0.000 0.457 115 L N -0.471 120.718 121.223 -0.057 0.000 2.042 115 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 115 L C 2.626 179.418 176.870 -0.130 0.000 1.076 115 L CA 2.085 56.794 54.840 -0.217 0.000 0.749 115 L CB -0.865 40.681 42.059 -0.854 0.000 0.893 115 L HN 0.481 8.711 8.230 0.000 0.000 0.432 116 H N -0.474 118.624 119.070 0.046 0.000 2.395 116 H HA -0.090 4.469 4.556 0.005 0.000 0.299 116 H C 2.344 177.656 175.328 -0.026 0.000 1.070 116 H CA 1.491 57.672 56.048 0.222 0.000 1.356 116 H CB 0.487 30.404 29.762 0.259 0.000 1.401 116 H HN 0.237 8.517 8.280 0.000 0.000 0.524 117 S N 0.286 115.875 115.700 -0.186 0.000 2.382 117 S HA -0.060 4.409 4.470 -0.001 0.000 0.228 117 S C 2.117 176.532 174.600 -0.307 0.000 1.027 117 S CA 0.882 58.923 58.200 -0.265 0.000 0.991 117 S CB 0.071 63.095 63.200 -0.293 0.000 0.823 117 S HN 0.473 8.783 8.310 0.000 0.000 0.469 118 R N -0.171 120.095 120.500 -0.390 0.000 2.189 118 R HA 0.140 4.479 4.340 -0.001 0.000 0.203 118 R C 0.151 175.986 176.300 -0.774 0.000 1.012 118 R CA 0.675 56.391 56.100 -0.639 0.000 1.015 118 R CB 0.126 29.889 30.300 -0.895 0.000 0.938 118 R HN 0.441 8.711 8.270 0.000 0.000 0.472 119 H N -0.288 118.702 119.070 -0.134 0.000 2.674 119 H HA 0.205 4.760 4.556 -0.002 0.000 0.235 119 H C -1.989 173.310 175.328 -0.049 0.000 1.330 119 H CA -1.684 54.317 56.048 -0.079 0.000 1.052 119 H CB 1.021 30.737 29.762 -0.076 0.000 1.954 119 H HN 0.042 8.322 8.280 0.000 0.000 0.566 120 P HA -0.110 4.310 4.420 0.000 0.000 0.216 120 P C 1.882 179.207 177.300 0.041 0.000 1.150 120 P CA 1.278 64.264 63.100 -0.190 0.000 0.837 120 P CB -0.066 31.446 31.700 -0.314 0.000 0.786 121 G N -0.463 108.369 108.800 0.054 0.000 2.509 121 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.218 121 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.218 121 G C 0.877 175.865 174.900 0.146 0.000 1.124 121 G CA 0.528 45.680 45.100 0.087 0.000 0.776 121 G HN 0.248 8.538 8.290 0.000 0.000 0.547 122 D N -1.062 119.465 120.400 0.213 0.000 2.571 122 D HA 0.173 4.812 4.640 -0.001 0.000 0.239 122 D C -0.796 175.746 176.300 0.403 0.000 1.267 122 D CA -0.344 53.828 54.000 0.287 0.000 0.823 122 D CB 0.619 41.581 40.800 0.271 0.000 1.056 122 D HN 0.196 8.566 8.370 0.000 0.000 0.494 123 F N 1.132 121.163 119.950 0.136 0.000 2.514 123 F HA 0.315 4.845 4.527 0.005 0.000 0.374 123 F C 0.558 176.474 175.800 0.193 0.000 1.532 123 F CA -0.744 57.353 58.000 0.162 0.000 1.082 123 F CB 0.478 39.588 39.000 0.183 0.000 1.610 123 F HN -0.159 8.141 8.300 0.000 0.000 0.531 124 G N 0.506 109.349 108.800 0.072 0.000 2.494 124 G HA2 0.413 4.372 3.960 -0.001 0.000 0.270 124 G HA3 0.413 4.372 3.960 -0.001 0.000 0.270 124 G C 1.116 175.941 174.900 -0.125 0.000 1.423 124 G CA 0.024 45.130 45.100 0.010 0.000 1.055 124 G HN 0.434 8.724 8.290 0.000 0.000 0.536 125 A N -0.678 122.088 122.820 -0.091 0.000 1.908 125 A HA -0.068 4.251 4.320 -0.001 0.000 0.218 125 A C 2.004 179.509 177.584 -0.130 0.000 1.181 125 A CA 2.337 54.301 52.037 -0.121 0.000 0.627 125 A CB -0.529 18.427 19.000 -0.073 0.000 0.818 125 A HN 0.490 8.640 8.150 0.000 0.000 0.445 126 D N -0.103 120.244 120.400 -0.089 0.000 2.117 126 D HA 0.008 4.647 4.640 -0.001 0.000 0.198 126 D C 2.221 178.466 176.300 -0.091 0.000 0.982 126 D CA 1.481 55.435 54.000 -0.076 0.000 0.828 126 D CB -0.439 40.334 40.800 -0.045 0.000 0.967 126 D HN 0.417 8.787 8.370 0.000 0.000 0.464 127 A N 0.684 123.447 122.820 -0.095 0.000 1.930 127 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 127 A C 2.110 179.544 177.584 -0.251 0.000 1.175 127 A CA 1.286 53.287 52.037 -0.059 0.000 0.627 127 A CB -0.541 18.513 19.000 0.091 0.000 0.815 127 A HN 0.196 8.346 8.150 0.000 0.000 0.443 128 Q N -0.572 118.886 119.800 -0.570 0.000 2.084 128 Q HA -0.098 4.241 4.340 -0.001 0.000 0.202 128 Q C 2.231 178.097 176.000 -0.223 0.000 0.978 128 Q CA 1.279 56.685 55.803 -0.661 0.000 0.844 128 Q CB -0.503 27.881 28.738 -0.591 0.000 0.898 128 Q HN 0.670 8.940 8.270 0.000 0.000 0.426 129 G N 0.900 109.599 108.800 -0.168 0.000 2.459 129 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.217 129 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.217 129 G C 1.510 176.359 174.900 -0.085 0.000 1.183 129 G CA 1.033 46.073 45.100 -0.100 0.000 0.776 129 G HN 0.438 8.728 8.290 0.000 0.000 0.552 130 A N 0.131 122.899 122.820 -0.087 0.000 1.877 130 A HA -0.011 4.308 4.320 -0.001 0.000 0.216 130 A C 2.356 179.896 177.584 -0.073 0.000 1.186 130 A CA 2.396 54.367 52.037 -0.110 0.000 0.620 130 A CB -0.397 18.554 19.000 -0.082 0.000 0.822 130 A HN 0.412 8.562 8.150 0.000 0.000 0.443 131 M N 0.250 119.881 119.600 0.052 0.000 2.132 131 M HA -0.094 4.385 4.480 -0.001 0.000 0.263 131 M C 1.564 177.922 176.300 0.097 0.000 1.065 131 M CA 1.997 57.386 55.300 0.150 0.000 1.122 131 M CB -0.896 31.951 32.600 0.412 0.000 1.365 131 M HN 0.465 8.755 8.290 0.000 0.000 0.411 132 N N -0.083 118.657 118.700 0.066 0.000 2.069 132 N HA -0.167 4.572 4.740 -0.001 0.000 0.191 132 N C 1.495 177.016 175.510 0.017 0.000 1.031 132 N CA 1.705 54.786 53.050 0.051 0.000 0.852 132 N CB -0.067 38.432 38.487 0.019 0.000 1.018 132 N HN 0.403 8.783 8.380 0.000 0.000 0.423 133 K N -0.107 120.268 120.400 -0.041 0.000 2.057 133 K HA -0.030 4.289 4.320 -0.001 0.000 0.207 133 K C 2.019 178.577 176.600 -0.070 0.000 1.049 133 K CA 1.130 57.372 56.287 -0.076 0.000 0.931 133 K CB -0.141 32.268 32.500 -0.152 0.000 0.714 133 K HN 0.191 8.441 8.250 0.000 0.000 0.440 134 A N 1.494 124.250 122.820 -0.106 0.000 1.902 134 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 134 A C 2.116 179.778 177.584 0.129 0.000 1.181 134 A CA 1.229 53.248 52.037 -0.030 0.000 0.623 134 A CB -0.588 18.395 19.000 -0.029 0.000 0.818 134 A HN 0.147 8.297 8.150 0.000 0.000 0.443 135 L N -0.973 120.321 121.223 0.118 0.000 2.109 135 L HA -0.153 4.187 4.340 -0.001 0.000 0.207 135 L C 2.510 179.506 176.870 0.210 0.000 1.086 135 L CA 1.332 56.288 54.840 0.195 0.000 0.760 135 L CB -0.607 41.551 42.059 0.165 0.000 0.910 135 L HN 0.448 8.678 8.230 0.000 0.000 0.437 136 E N 0.221 120.493 120.200 0.120 0.000 2.085 136 E HA -0.267 4.083 4.350 -0.001 0.000 0.194 136 E C 2.090 178.739 176.600 0.081 0.000 0.994 136 E CA 1.227 57.674 56.400 0.077 0.000 0.801 136 E CB -0.115 29.608 29.700 0.038 0.000 0.743 136 E HN 0.250 8.610 8.360 0.000 0.000 0.453 137 L N 0.412 121.708 121.223 0.121 0.000 2.056 137 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 137 L C 2.036 179.017 176.870 0.185 0.000 1.078 137 L CA 1.461 56.393 54.840 0.152 0.000 0.749 137 L CB -0.576 41.613 42.059 0.217 0.000 0.901 137 L HN 0.128 8.358 8.230 0.000 0.000 0.433 138 F N 0.525 120.515 119.950 0.065 0.000 2.065 138 F HA -0.311 4.214 4.527 -0.003 0.000 0.298 138 F C 2.513 178.263 175.800 -0.083 0.000 1.112 138 F CA 2.014 59.982 58.000 -0.053 0.000 1.212 138 F CB -0.175 38.793 39.000 -0.053 0.000 0.975 138 F HN 0.014 8.314 8.300 0.000 0.000 0.476 139 R N 0.269 120.605 120.500 -0.273 0.000 2.092 139 R HA -0.149 4.191 4.340 -0.001 0.000 0.231 139 R C 2.349 178.474 176.300 -0.291 0.000 1.119 139 R CA 1.517 57.384 56.100 -0.388 0.000 0.970 139 R CB -0.448 29.770 30.300 -0.136 0.000 0.864 139 R HN 0.347 8.617 8.270 0.000 0.000 0.440 140 K N 1.001 121.312 120.400 -0.148 0.000 2.026 140 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 140 K C 1.169 177.694 176.600 -0.125 0.000 1.048 140 K CA 1.964 58.189 56.287 -0.103 0.000 0.929 140 K CB 0.052 32.531 32.500 -0.034 0.000 0.713 140 K HN -0.018 8.232 8.250 0.000 0.000 0.439 141 D N 0.780 121.115 120.400 -0.109 0.000 2.144 141 D HA -0.127 4.513 4.640 -0.001 0.000 0.200 141 D C 1.868 178.043 176.300 -0.208 0.000 0.978 141 D CA 0.815 54.766 54.000 -0.081 0.000 0.833 141 D CB -0.060 40.790 40.800 0.083 0.000 0.961 141 D HN 0.288 8.658 8.370 0.000 0.000 0.470 142 I N 0.509 120.830 120.570 -0.415 0.000 2.394 142 I HA -0.217 3.952 4.170 -0.001 0.000 0.251 142 I C 2.073 177.835 176.117 -0.591 0.000 1.136 142 I CA 0.754 61.714 61.300 -0.566 0.000 1.425 142 I CB 0.107 37.586 38.000 -0.869 0.000 1.079 142 I HN -0.098 8.112 8.210 0.000 0.000 0.425 143 A N 0.661 123.214 122.820 -0.444 0.000 1.877 143 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 143 A C 2.473 180.002 177.584 -0.091 0.000 1.186 143 A CA 1.812 53.697 52.037 -0.254 0.000 0.620 143 A CB -1.041 17.864 19.000 -0.158 0.000 0.822 143 A HN 0.524 8.674 8.150 0.000 0.000 0.443 144 A N -0.397 122.367 122.820 -0.094 0.000 1.902 144 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 144 A C 2.109 179.692 177.584 -0.001 0.000 1.181 144 A CA 1.748 53.765 52.037 -0.033 0.000 0.623 144 A CB -0.346 18.636 19.000 -0.031 0.000 0.818 144 A HN 0.402 8.552 8.150 0.000 0.000 0.443 145 K N -0.885 119.505 120.400 -0.017 0.000 2.057 145 K HA -0.110 4.210 4.320 -0.001 0.000 0.206 145 K C 1.856 178.552 176.600 0.160 0.000 1.050 145 K CA 1.344 57.654 56.287 0.040 0.000 0.935 145 K CB -0.617 31.889 32.500 0.009 0.000 0.715 145 K HN 0.767 9.017 8.250 0.000 0.000 0.439 146 Y N 1.508 121.817 120.300 0.017 0.000 2.114 146 Y HA -0.286 4.263 4.550 -0.001 0.000 0.282 146 Y C 2.464 178.399 175.900 0.058 0.000 1.165 146 Y CA 1.051 59.200 58.100 0.082 0.000 1.148 146 Y CB -0.002 38.522 38.460 0.108 0.000 0.972 146 Y HN 0.136 8.416 8.280 0.000 0.000 0.504 147 K N 0.183 120.689 120.400 0.176 0.000 2.097 147 K HA -0.165 4.154 4.320 -0.001 0.000 0.205 147 K C 1.664 178.302 176.600 0.063 0.000 1.050 147 K CA 1.382 57.716 56.287 0.079 0.000 0.938 147 K CB -0.169 32.351 32.500 0.032 0.000 0.718 147 K HN 0.421 8.671 8.250 0.000 0.000 0.442 148 E N 0.744 120.982 120.200 0.063 0.000 2.204 148 E HA -0.153 4.197 4.350 -0.001 0.000 0.195 148 E C 1.484 178.113 176.600 0.048 0.000 0.990 148 E CA 0.791 57.218 56.400 0.045 0.000 0.821 148 E CB -0.015 29.708 29.700 0.039 0.000 0.750 148 E HN 0.283 8.643 8.360 0.000 0.000 0.477 149 L N -0.568 120.698 121.223 0.071 0.000 2.592 149 L HA 0.186 4.525 4.340 -0.001 0.000 0.227 149 L C 1.178 178.075 176.870 0.044 0.000 1.127 149 L CA 0.217 55.088 54.840 0.052 0.000 0.884 149 L CB 0.190 42.284 42.059 0.058 0.000 1.065 149 L HN 0.219 8.449 8.230 0.000 0.000 0.457 150 G N -0.070 108.763 108.800 0.055 0.000 2.149 150 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.235 150 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.235 150 G C -0.145 174.801 174.900 0.077 0.000 1.018 150 G CA -0.202 44.924 45.100 0.043 0.000 0.728 150 G HN 0.410 8.700 8.290 0.000 0.000 0.508 151 Y N 0.686 120.941 120.300 -0.075 0.000 2.328 151 Y HA 0.569 5.119 4.550 -0.001 0.000 0.337 151 Y C 0.828 176.678 175.900 -0.083 0.000 0.966 151 Y CA -1.139 56.877 58.100 -0.140 0.000 1.136 151 Y CB 1.203 39.479 38.460 -0.307 0.000 1.170 151 Y HN 0.082 8.362 8.280 0.000 0.000 0.470 152 Q N 4.989 124.520 119.800 -0.449 0.000 2.212 152 Q HA 0.224 4.564 4.340 -0.001 0.000 0.213 152 Q C 0.497 176.132 176.000 -0.607 0.000 0.874 152 Q CA 0.017 55.586 55.803 -0.390 0.000 0.965 152 Q CB 0.768 29.375 28.738 -0.218 0.000 1.074 152 Q HN 0.920 9.190 8.270 0.000 0.000 0.473 153 G N 0.000 108.022 108.800 -1.296 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.556 45.100 -0.906 0.000 0.502 153 G HN 0.000 8.290 8.290 0.000 0.000 0.925