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 2ozx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAVADLALIP DVDIDSDGVF KYVLIRVHSA PRSGAPAAES KEIVRGYKWA DATA SEQUENCE EYHADIYDKV SGDMQKQGCD CECLGGGRIS HQSQDKKIHV YGYSMAYGPA DATA SEQUENCE QHAISTEKIK AKYPDYEVTW ANDGY 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 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 A N 3.729 126.550 122.820 0.001 0.000 2.498 2 A HA 0.398 4.720 4.320 0.002 0.000 0.298 2 A C -1.279 176.307 177.584 0.004 0.000 1.075 2 A CA -0.415 51.623 52.037 0.002 0.000 0.714 2 A CB 1.194 20.195 19.000 0.002 0.000 1.299 2 A HN 0.079 8.229 8.150 0.001 0.000 0.407 3 V N -2.909 117.008 119.914 0.005 0.000 3.139 3 V HA 0.006 4.130 4.120 0.007 0.000 0.307 3 V C -0.696 175.402 176.094 0.008 0.000 1.095 3 V CA 0.486 62.790 62.300 0.006 0.000 1.160 3 V CB 0.375 32.202 31.823 0.007 0.000 1.003 3 V HN -0.105 8.087 8.190 0.004 0.000 0.489 4 A N 3.566 126.392 122.820 0.010 0.000 2.387 4 A HA 0.239 4.565 4.320 0.011 0.000 0.298 4 A C -2.240 175.352 177.584 0.014 0.000 1.165 4 A CA -0.233 51.812 52.037 0.012 0.000 0.814 4 A CB 1.993 21.001 19.000 0.013 0.000 1.357 4 A HN -0.146 8.010 8.150 0.011 0.000 0.443 5 D N -1.817 118.592 120.400 0.015 0.000 2.661 5 D HA 0.049 4.699 4.640 0.017 0.000 0.228 5 D C 0.205 176.515 176.300 0.017 0.000 1.210 5 D CA -0.278 53.732 54.000 0.016 0.000 0.826 5 D CB 2.286 43.095 40.800 0.014 0.000 1.542 5 D HN -0.249 8.130 8.370 0.015 0.000 0.447 6 L N 2.291 123.524 121.223 0.017 0.000 2.265 6 L HA -0.247 4.102 4.340 0.016 0.000 0.215 6 L C 1.564 178.443 176.870 0.015 0.000 1.117 6 L CA 2.495 57.344 54.840 0.015 0.000 0.782 6 L CB -0.139 41.927 42.059 0.012 0.000 0.914 6 L HN 0.579 8.820 8.230 0.017 0.000 0.441 7 A N -1.157 121.672 122.820 0.015 0.000 2.019 7 A HA -0.193 4.136 4.320 0.015 0.000 0.219 7 A C 1.303 178.897 177.584 0.018 0.000 1.164 7 A CA 2.306 54.352 52.037 0.016 0.000 0.644 7 A CB -0.179 18.830 19.000 0.014 0.000 0.805 7 A HN -0.070 8.443 8.150 0.015 -0.355 0.449 8 L N -3.605 117.629 121.223 0.018 0.000 2.217 8 L HA -0.200 4.152 4.340 0.020 0.000 0.211 8 L C 0.675 177.560 176.870 0.025 0.000 1.107 8 L CA 1.184 56.036 54.840 0.020 0.000 0.783 8 L CB 0.237 42.306 42.059 0.018 0.000 0.919 8 L HN -0.425 7.668 8.230 0.017 0.147 0.442 9 I N -0.807 119.779 120.570 0.026 0.000 2.471 9 I HA 0.098 4.290 4.170 0.037 0.000 0.286 9 I C -1.562 174.576 176.117 0.035 0.000 1.079 9 I CA -2.158 59.161 61.300 0.033 0.000 1.398 9 I CB 0.012 38.030 38.000 0.029 0.000 1.403 9 I HN -0.762 7.324 8.210 0.022 0.137 0.530 10 P HA 0.106 4.550 4.420 0.039 0.000 0.268 10 P C 0.148 177.472 177.300 0.041 0.000 1.205 10 P CA 0.035 63.163 63.100 0.046 0.000 0.771 10 P CB 0.662 32.396 31.700 0.058 0.000 0.858 11 D N 0.690 121.109 120.400 0.033 0.000 2.234 11 D HA -0.160 4.493 4.640 0.022 0.000 0.205 11 D C -0.634 175.679 176.300 0.022 0.000 0.962 11 D CA 2.278 56.293 54.000 0.025 0.000 0.855 11 D CB 0.428 41.241 40.800 0.021 0.000 0.951 11 D HN 0.415 8.805 8.370 0.033 0.000 0.500 12 V N -3.101 116.824 119.914 0.019 0.000 2.760 12 V HA 0.392 4.692 4.120 -0.002 -0.181 0.309 12 V C -1.675 174.416 176.094 -0.006 0.000 1.077 12 V CA -1.512 60.786 62.300 -0.004 0.000 0.910 12 V CB 3.862 35.671 31.823 -0.023 0.000 1.008 12 V HN -0.770 7.435 8.190 0.026 0.000 0.424 13 D N 7.083 127.464 120.400 -0.031 0.000 2.478 13 D HA 0.295 4.926 4.640 -0.015 0.000 0.240 13 D C -2.259 173.907 176.300 -0.223 0.000 1.364 13 D CA 0.149 54.137 54.000 -0.020 0.000 0.987 13 D CB 2.514 43.394 40.800 0.134 0.000 1.328 13 D HN 0.159 8.495 8.370 -0.057 0.000 0.584 14 I N -0.531 119.890 120.570 -0.248 0.000 2.769 14 I HA 0.829 4.743 4.170 -0.729 -0.182 0.298 14 I C -2.190 173.730 176.117 -0.329 0.000 1.128 14 I CA -2.512 58.548 61.300 -0.401 0.000 1.031 14 I CB 4.045 41.914 38.000 -0.219 0.000 1.235 14 I HN -0.186 7.925 8.210 -0.165 0.000 0.423 15 D N 4.746 124.884 120.400 -0.437 0.000 2.344 15 D HA 0.248 4.726 4.640 -0.271 0.000 0.239 15 D C -1.132 174.661 176.300 -0.845 0.000 1.064 15 D CA -0.847 52.923 54.000 -0.383 0.000 0.829 15 D CB 2.113 42.847 40.800 -0.110 0.000 1.129 15 D HN 0.266 8.249 8.370 -0.645 0.000 0.506 16 S N 5.065 120.373 115.700 -0.654 0.000 2.571 16 S HA 0.247 3.996 4.470 -1.201 0.000 0.284 16 S C -1.468 172.933 174.600 -0.332 0.000 1.128 16 S CA -0.289 57.510 58.200 -0.668 0.000 0.970 16 S CB 2.392 65.393 63.200 -0.332 0.000 1.039 16 S HN 0.189 8.233 8.310 -0.443 0.000 0.485 17 D N 2.029 122.367 120.400 -0.103 0.000 2.682 17 D HA 0.095 4.788 4.640 0.089 0.000 0.291 17 D C -1.525 174.887 176.300 0.186 0.000 1.585 17 D CA -0.017 54.014 54.000 0.052 0.000 0.845 17 D CB 1.241 42.033 40.800 -0.014 0.000 1.323 17 D HN 0.260 8.585 8.370 -0.075 0.000 0.438 18 G N -1.791 107.174 108.800 0.275 0.000 2.356 18 G HA2 -0.071 4.006 3.960 0.194 0.000 0.281 18 G HA3 -0.071 4.000 3.960 0.184 0.000 0.281 18 G C -2.177 172.922 174.900 0.332 0.000 1.246 18 G CA -0.170 45.076 45.100 0.243 0.000 0.889 18 G HN -0.724 7.787 8.290 0.368 0.000 0.486 19 V N 1.960 122.007 119.914 0.221 0.000 2.686 19 V HA 0.519 4.870 4.120 0.078 -0.185 0.295 19 V C -0.104 176.137 176.094 0.245 0.000 1.055 19 V CA 1.273 63.668 62.300 0.158 0.000 1.050 19 V CB 0.370 32.266 31.823 0.121 0.000 0.984 19 V HN 0.149 8.438 8.190 0.165 0.000 0.482 20 F N 1.828 121.791 119.950 0.022 0.000 2.678 20 F HA 0.496 4.990 4.527 -0.054 0.000 0.308 20 F C -1.932 173.850 175.800 -0.029 0.000 1.118 20 F CA -2.705 55.273 58.000 -0.037 0.000 0.959 20 F CB 1.913 40.867 39.000 -0.076 0.000 1.305 20 F HN 0.695 8.693 8.300 -0.502 0.000 0.443 21 K N 0.703 121.078 120.400 -0.041 0.000 2.319 21 K HA 0.099 4.512 4.320 -0.086 -0.146 0.265 21 K C -0.604 176.052 176.600 0.093 0.000 1.000 21 K CA 0.854 57.086 56.287 -0.091 0.000 0.943 21 K CB 0.804 33.091 32.500 -0.355 0.000 0.950 21 K HN 0.579 8.841 8.250 0.020 0.000 0.485 22 Y N -0.655 119.654 120.300 0.015 0.000 2.625 22 Y HA 0.365 5.013 4.550 0.043 -0.072 0.338 22 Y C -3.231 172.762 175.900 0.156 0.000 1.123 22 Y CA -1.673 56.455 58.100 0.046 0.000 1.046 22 Y CB 3.742 42.170 38.460 -0.052 0.000 1.299 22 Y HN 0.400 8.719 8.280 0.223 0.095 0.464 23 V N 0.018 119.707 119.914 -0.376 0.000 2.925 23 V HA 0.344 4.146 4.120 -0.677 -0.088 0.311 23 V C -3.086 172.831 176.094 -0.294 0.000 1.104 23 V CA -2.388 59.663 62.300 -0.414 0.000 0.954 23 V CB 5.107 36.922 31.823 -0.013 0.000 1.022 23 V HN 0.853 9.050 8.190 0.012 0.000 0.427 24 L N 8.186 129.222 121.223 -0.312 0.000 2.280 24 L HA 0.753 5.249 4.340 0.000 -0.155 0.287 24 L C -2.191 174.587 176.870 -0.154 0.000 1.023 24 L CA -1.512 53.251 54.840 -0.129 0.000 0.819 24 L CB 2.210 44.185 42.059 -0.140 0.000 1.212 24 L HN 0.715 8.707 8.230 -0.396 0.000 0.420 25 I N 6.545 127.067 120.570 -0.081 0.000 2.498 25 I HA 0.360 4.562 4.170 -0.144 -0.119 0.290 25 I C -2.156 173.907 176.117 -0.090 0.000 1.032 25 I CA -1.385 59.868 61.300 -0.077 0.000 1.073 25 I CB 3.606 41.627 38.000 0.036 0.000 1.251 25 I HN 1.000 9.191 8.210 -0.032 0.000 0.426 26 R N 6.949 127.366 120.500 -0.139 0.000 2.340 26 R HA 0.398 4.787 4.340 -0.180 -0.157 0.300 26 R C -1.998 174.111 176.300 -0.319 0.000 1.069 26 R CA -0.109 55.857 56.100 -0.224 0.000 0.984 26 R CB 1.737 31.889 30.300 -0.248 0.000 1.003 26 R HN 0.870 8.956 8.270 -0.137 0.102 0.459 27 V N 5.019 124.740 119.914 -0.323 0.000 2.555 27 V HA 0.742 4.889 4.120 -0.231 -0.165 0.302 27 V C -2.361 173.540 176.094 -0.321 0.000 1.038 27 V CA -2.651 59.495 62.300 -0.256 0.000 0.887 27 V CB 4.004 35.778 31.823 -0.082 0.000 0.991 27 V HN 0.943 8.977 8.190 -0.259 0.000 0.434 28 H N 7.867 126.945 119.070 0.013 0.000 2.489 28 H HA 0.664 5.373 4.556 0.007 -0.149 0.343 28 H C -0.176 175.157 175.328 0.008 0.000 1.086 28 H CA -2.029 54.024 56.048 0.008 0.000 1.198 28 H CB 2.581 32.347 29.762 0.007 0.000 1.490 28 H HN 1.128 9.418 8.280 0.017 0.000 0.504 29 S N 2.977 118.746 115.700 0.116 0.000 2.576 29 S HA 0.091 4.596 4.470 0.059 0.000 0.276 29 S C -0.440 174.198 174.600 0.063 0.000 1.339 29 S CA -0.077 58.165 58.200 0.069 0.000 1.039 29 S CB 0.759 63.986 63.200 0.045 0.000 0.902 29 S HN 0.809 9.188 8.310 0.114 0.000 0.516 30 A N -0.434 122.411 122.820 0.042 0.000 3.474 30 A HA 0.763 5.096 4.320 0.021 0.000 0.251 30 A C -2.905 174.690 177.584 0.018 0.000 1.062 30 A CA -2.057 49.995 52.037 0.026 0.000 0.945 30 A CB 0.902 19.915 19.000 0.022 0.000 1.296 30 A HN 0.798 8.971 8.150 0.038 0.000 0.592 31 P HA -0.077 4.451 4.420 0.014 -0.100 0.265 31 P C 0.154 177.459 177.300 0.009 0.000 1.193 31 P CA -0.300 62.808 63.100 0.013 0.000 0.765 31 P CB 0.088 31.796 31.700 0.013 0.000 0.823 32 R N 2.158 122.662 120.500 0.007 0.000 3.722 32 R HA -0.501 3.841 4.340 0.003 0.000 0.284 32 R C -0.764 175.538 176.300 0.003 0.000 1.165 32 R CA 1.162 57.264 56.100 0.004 0.000 0.779 32 R CB -0.966 29.336 30.300 0.003 0.000 1.179 32 R HN 0.749 9.023 8.270 0.007 0.000 0.491 33 S N -5.843 109.859 115.700 0.004 0.000 3.521 33 S HA -0.334 4.214 4.470 0.004 -0.075 0.328 33 S C -0.246 174.355 174.600 0.001 0.000 1.165 33 S CA 1.293 59.495 58.200 0.002 0.000 0.941 33 S CB -0.989 62.211 63.200 -0.000 0.000 0.951 33 S HN 0.272 8.541 8.310 0.006 0.045 0.539 34 G N -2.899 105.902 108.800 0.002 0.000 4.449 34 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.195 34 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.195 34 G C -1.223 173.678 174.900 0.002 0.000 0.806 34 G CA 0.418 45.519 45.100 0.001 0.000 0.774 34 G HN -0.169 8.090 8.290 0.004 0.034 0.508 35 A N 2.454 125.276 122.820 0.004 0.000 2.466 35 A HA 0.225 4.547 4.320 0.004 0.000 0.238 35 A C -1.132 176.455 177.584 0.005 0.000 1.074 35 A CA -1.292 50.748 52.037 0.005 0.000 0.774 35 A CB -0.351 18.653 19.000 0.007 0.000 1.015 35 A HN 0.166 8.319 8.150 0.005 0.000 0.498 36 P HA 0.009 4.431 4.420 0.003 0.000 0.225 36 P C -1.781 175.523 177.300 0.007 0.000 1.768 36 P CA 0.024 63.127 63.100 0.004 0.000 0.943 36 P CB -1.962 29.740 31.700 0.004 0.000 1.936 37 A N 0.529 123.355 122.820 0.010 0.000 2.455 37 A HA 0.168 4.496 4.320 0.013 0.000 0.300 37 A C -2.336 175.259 177.584 0.018 0.000 1.040 37 A CA -0.139 51.907 52.037 0.014 0.000 0.697 37 A CB 2.540 21.550 19.000 0.016 0.000 1.265 37 A HN -0.161 7.922 8.150 0.009 0.073 0.407 38 A N 2.937 125.771 122.820 0.023 0.000 2.602 38 A HA 0.625 5.194 4.320 0.038 -0.226 0.238 38 A C -0.118 177.496 177.584 0.049 0.000 0.863 38 A CA -0.261 51.794 52.037 0.030 0.000 1.148 38 A CB 1.183 20.188 19.000 0.009 0.000 1.227 38 A HN 0.408 8.571 8.150 0.022 0.000 0.460 39 E N 0.153 120.382 120.200 0.049 0.000 2.397 39 E HA 0.048 4.428 4.350 0.050 0.000 0.254 39 E C -1.264 175.383 176.600 0.079 0.000 1.231 39 E CA -0.269 56.163 56.400 0.052 0.000 0.954 39 E CB 1.193 30.913 29.700 0.033 0.000 1.024 39 E HN -0.323 8.062 8.360 0.042 0.000 0.481 40 S N -1.101 114.636 115.700 0.061 0.000 2.579 40 S HA 0.810 5.421 4.470 0.013 -0.133 0.272 40 S C -1.482 173.109 174.600 -0.016 0.000 1.141 40 S CA -0.976 57.241 58.200 0.028 0.000 0.843 40 S CB 3.276 66.523 63.200 0.079 0.000 1.122 40 S HN 0.090 8.426 8.310 0.044 0.000 0.468 41 K N 0.058 120.422 120.400 -0.060 0.000 2.466 41 K HA 0.439 4.737 4.320 -0.037 0.000 0.277 41 K C -2.409 174.142 176.600 -0.081 0.000 1.039 41 K CA -1.768 54.489 56.287 -0.050 0.000 0.904 41 K CB 3.437 35.922 32.500 -0.025 0.000 1.506 41 K HN 0.785 8.968 8.250 -0.110 0.000 0.441 42 E N -0.805 119.360 120.200 -0.058 0.000 2.212 42 E HA 0.864 5.325 4.350 -0.085 -0.163 0.270 42 E C -0.383 176.199 176.600 -0.031 0.000 0.956 42 E CA -1.074 55.290 56.400 -0.060 0.000 0.825 42 E CB 2.447 32.112 29.700 -0.058 0.000 1.167 42 E HN 0.207 8.543 8.360 -0.040 0.000 0.400 43 I N -4.316 116.243 120.570 -0.018 0.000 2.865 43 I HA 0.887 5.224 4.170 0.012 -0.160 0.302 43 I C -1.924 174.215 176.117 0.037 0.000 1.140 43 I CA -2.002 59.306 61.300 0.012 0.000 1.021 43 I CB 4.246 42.261 38.000 0.024 0.000 1.233 43 I HN 0.961 9.152 8.210 -0.031 0.000 0.427 44 V N 3.463 123.409 119.914 0.054 0.000 2.398 44 V HA 0.423 4.777 4.120 0.178 -0.127 0.286 44 V C -0.933 175.205 176.094 0.073 0.000 1.026 44 V CA -0.606 61.758 62.300 0.107 0.000 0.868 44 V CB 1.435 33.297 31.823 0.064 0.000 0.982 44 V HN 0.224 8.435 8.190 0.035 0.000 0.443 45 R N 5.624 126.189 120.500 0.108 0.000 2.628 45 R HA 0.983 5.431 4.340 -0.185 -0.219 0.288 45 R C -1.281 174.972 176.300 -0.079 0.000 0.980 45 R CA -2.466 53.612 56.100 -0.037 0.000 0.891 45 R CB 3.889 34.264 30.300 0.125 0.000 1.188 45 R HN 0.737 9.131 8.270 0.208 0.000 0.450 46 G N 1.635 110.114 108.800 -0.535 0.000 2.269 46 G HA2 0.370 4.398 3.960 -0.014 0.000 0.297 46 G HA3 0.370 4.454 3.960 0.207 0.000 0.297 46 G C -3.382 171.159 174.900 -0.598 0.000 1.340 46 G CA 0.979 45.959 45.100 -0.199 0.000 1.240 46 G HN -0.165 7.378 8.290 -1.244 0.000 0.596 47 Y N 2.500 122.615 120.300 -0.307 0.000 2.433 47 Y HA 0.424 4.575 4.550 -0.666 0.000 0.337 47 Y C 0.204 175.621 175.900 -0.805 0.000 1.026 47 Y CA -1.959 55.674 58.100 -0.778 0.000 1.037 47 Y CB 3.995 41.651 38.460 -1.341 0.000 1.245 47 Y HN -0.244 7.895 8.280 -0.235 0.000 0.443 48 K N 3.861 123.999 120.400 -0.436 0.000 2.442 48 K HA -0.198 4.095 4.320 -0.045 0.000 0.198 48 K C -0.131 176.396 176.600 -0.122 0.000 1.042 48 K CA 2.249 58.427 56.287 -0.181 0.000 0.958 48 K CB -0.233 32.204 32.500 -0.105 0.000 0.766 48 K HN 0.630 8.592 8.250 -0.480 0.000 0.474 49 W N -4.418 116.916 121.300 0.056 0.000 2.465 49 W HA -0.104 4.555 4.660 -0.001 0.000 0.268 49 W C -0.576 175.950 176.519 0.011 0.000 1.242 49 W CA -1.251 56.103 57.345 0.016 0.000 1.248 49 W CB -0.700 28.753 29.460 -0.012 0.000 1.118 49 W HN -0.623 7.101 8.180 -0.687 0.043 0.587 50 A N 1.417 124.243 122.820 0.010 0.000 2.492 50 A HA -0.057 4.690 4.320 0.415 -0.178 0.254 50 A C 0.061 177.639 177.584 -0.010 0.000 1.091 50 A CA -0.297 51.806 52.037 0.110 0.000 0.768 50 A CB 0.757 19.706 19.000 -0.086 0.000 1.028 50 A HN -0.682 7.110 8.150 -0.548 0.030 0.498 51 E N 2.726 122.889 120.200 -0.061 0.000 2.107 51 E HA -0.188 4.010 4.350 -0.254 0.000 0.191 51 E C -0.250 176.094 176.600 -0.426 0.000 0.982 51 E CA 2.282 58.481 56.400 -0.334 0.000 0.809 51 E CB 0.590 29.962 29.700 -0.546 0.000 0.756 51 E HN 0.483 8.859 8.360 0.027 0.000 0.459 52 Y N -4.979 115.312 120.300 -0.015 0.000 2.615 52 Y HA 0.305 4.725 4.550 -0.216 0.000 0.341 52 Y C 1.216 177.080 175.900 -0.060 0.000 1.089 52 Y CA -1.985 56.066 58.100 -0.081 0.000 1.049 52 Y CB 2.066 40.541 38.460 0.024 0.000 1.296 52 Y HN -0.579 7.700 8.280 -0.002 0.000 0.470 53 H N 2.052 121.254 119.070 0.220 0.000 2.422 53 H HA -0.389 4.264 4.556 0.161 0.000 0.298 53 H C 1.517 177.026 175.328 0.301 0.000 1.098 53 H CA 4.819 60.975 56.048 0.180 0.000 1.315 53 H CB -0.433 29.373 29.762 0.073 0.000 1.382 53 H HN 0.618 8.850 8.280 -0.080 0.000 0.523 54 A N -0.977 122.087 122.820 0.407 0.000 1.978 54 A HA -0.172 4.506 4.320 0.597 0.000 0.220 54 A C 2.190 180.018 177.584 0.406 0.000 1.170 54 A CA 2.735 55.035 52.037 0.439 0.000 0.636 54 A CB -0.832 18.356 19.000 0.313 0.000 0.810 54 A HN 0.300 8.632 8.150 0.336 0.019 0.448 55 D N -1.811 118.803 120.400 0.356 0.000 2.149 55 D HA -0.172 4.639 4.640 0.286 0.000 0.201 55 D C 2.002 178.563 176.300 0.435 0.000 0.972 55 D CA 2.896 57.104 54.000 0.347 0.000 0.835 55 D CB -0.017 40.987 40.800 0.340 0.000 0.966 55 D HN -0.265 8.172 8.370 0.342 0.139 0.476 56 I N -0.086 120.745 120.570 0.434 0.000 2.163 56 I HA -0.485 4.067 4.170 0.638 0.000 0.240 56 I C 1.381 177.750 176.117 0.421 0.000 1.081 56 I CA 3.562 65.139 61.300 0.462 0.000 1.353 56 I CB -0.145 38.054 38.000 0.332 0.000 1.054 56 I HN -0.956 7.474 8.210 0.367 0.000 0.407 57 Y N 0.438 120.891 120.300 0.256 0.000 2.128 57 Y HA -0.570 4.059 4.550 0.132 0.000 0.284 57 Y C 1.291 177.284 175.900 0.155 0.000 1.154 57 Y CA 3.242 61.448 58.100 0.177 0.000 1.149 57 Y CB -0.350 38.218 38.460 0.181 0.000 0.976 57 Y HN -0.193 8.406 8.280 0.532 0.000 0.505 58 D N -1.875 118.592 120.400 0.112 0.000 2.097 58 D HA -0.366 4.170 4.640 -0.173 0.000 0.195 58 D C 2.519 178.812 176.300 -0.012 0.000 0.989 58 D CA 3.819 57.809 54.000 -0.016 0.000 0.827 58 D CB 0.006 40.855 40.800 0.082 0.000 0.966 58 D HN 0.106 8.546 8.370 0.297 0.108 0.456 59 K N -0.965 119.485 120.400 0.085 0.000 2.032 59 K HA -0.293 4.018 4.320 -0.016 0.000 0.209 59 K C 2.638 179.264 176.600 0.043 0.000 1.048 59 K CA 2.862 59.181 56.287 0.053 0.000 0.927 59 K CB -0.204 32.373 32.500 0.128 0.000 0.712 59 K HN -0.448 7.912 8.250 0.184 0.000 0.441 60 V N 0.008 119.979 119.914 0.094 0.000 2.307 60 V HA -0.438 3.744 4.120 0.103 0.000 0.245 60 V C 1.954 178.041 176.094 -0.013 0.000 1.045 60 V CA 4.252 66.604 62.300 0.087 0.000 1.024 60 V CB -0.119 31.806 31.823 0.170 0.000 0.651 60 V HN 0.213 8.500 8.190 0.161 0.000 0.449 61 S N 0.385 116.006 115.700 -0.131 0.000 2.383 61 S HA -0.373 4.023 4.470 -0.122 0.000 0.229 61 S C 2.492 177.033 174.600 -0.099 0.000 1.030 61 S CA 3.516 61.609 58.200 -0.178 0.000 1.002 61 S CB -0.320 62.641 63.200 -0.399 0.000 0.829 61 S HN 0.334 8.520 8.310 -0.206 0.000 0.467 62 G N 1.087 109.838 108.800 -0.081 0.000 2.433 62 G HA2 -0.340 3.588 3.960 -0.054 0.000 0.216 62 G HA3 -0.340 3.589 3.960 -0.052 0.000 0.216 62 G C 0.546 175.425 174.900 -0.035 0.000 1.186 62 G CA 1.746 46.813 45.100 -0.054 0.000 0.779 62 G HN -0.284 7.859 8.290 -0.087 0.095 0.543 63 D N 2.233 122.619 120.400 -0.023 0.000 2.117 63 D HA -0.254 4.375 4.640 -0.018 0.000 0.197 63 D C 2.209 178.508 176.300 -0.002 0.000 0.987 63 D CA 3.080 57.074 54.000 -0.009 0.000 0.829 63 D CB 0.292 41.097 40.800 0.009 0.000 0.961 63 D HN -0.125 8.233 8.370 -0.019 0.000 0.460 64 M N -0.961 118.640 119.600 0.002 0.000 2.159 64 M HA -0.387 4.102 4.480 0.015 0.000 0.263 64 M C 2.187 178.489 176.300 0.003 0.000 1.063 64 M CA 3.345 58.650 55.300 0.008 0.000 1.110 64 M CB -0.202 32.405 32.600 0.011 0.000 1.374 64 M HN 0.156 8.446 8.290 -0.001 0.000 0.411 65 Q N -1.022 118.773 119.800 -0.008 0.000 2.167 65 Q HA -0.316 4.152 4.340 -0.000 -0.128 0.202 65 Q C 2.707 178.703 176.000 -0.007 0.000 0.970 65 Q CA 2.737 58.535 55.803 -0.008 0.000 0.855 65 Q CB -0.079 28.649 28.738 -0.017 0.000 0.911 65 Q HN -0.472 7.788 8.270 -0.018 0.000 0.438 66 K N -2.192 118.202 120.400 -0.010 0.000 2.147 66 K HA -0.305 4.010 4.320 -0.010 0.000 0.205 66 K C 1.509 178.107 176.600 -0.003 0.000 1.049 66 K CA 2.681 58.963 56.287 -0.009 0.000 0.936 66 K CB -0.184 32.308 32.500 -0.013 0.000 0.722 66 K HN -0.604 7.550 8.250 -0.013 0.089 0.446 67 Q N -4.355 115.446 119.800 0.002 0.000 2.020 67 Q HA -0.114 4.229 4.340 0.006 0.000 0.198 67 Q C 1.200 177.205 176.000 0.008 0.000 0.974 67 Q CA 1.115 56.922 55.803 0.007 0.000 0.829 67 Q CB 1.174 29.920 28.738 0.013 0.000 0.894 67 Q HN -0.404 7.749 8.270 0.002 0.118 0.433 68 G N -3.401 105.405 108.800 0.010 0.000 2.321 68 G HA2 -0.222 3.744 3.960 0.010 0.000 0.177 68 G HA3 -0.222 3.745 3.960 0.012 0.000 0.177 68 G C -2.230 172.683 174.900 0.022 0.000 1.072 68 G CA -0.383 44.725 45.100 0.013 0.000 0.768 68 G HN 0.342 8.638 8.290 0.010 0.000 0.481 69 C N -1.916 117.399 119.300 0.026 0.000 3.285 69 C HA 0.802 5.469 4.460 0.055 -0.174 0.320 69 C C -2.613 172.406 174.990 0.048 0.000 1.411 69 C CA -1.344 57.699 59.018 0.043 0.000 1.429 69 C CB 4.514 32.276 27.740 0.036 0.000 1.812 69 C HN 0.295 8.442 8.230 0.019 0.094 0.454 70 D N -2.280 118.173 120.400 0.088 0.000 2.570 70 D HA 0.393 5.064 4.640 0.051 0.000 0.244 70 D C -1.983 174.412 176.300 0.158 0.000 1.178 70 D CA -1.251 52.812 54.000 0.104 0.000 0.881 70 D CB 3.532 44.397 40.800 0.108 0.000 1.453 70 D HN 0.439 8.882 8.370 0.120 0.000 0.447 71 C N -0.502 118.885 119.300 0.144 0.000 2.889 71 C HA 0.931 5.592 4.460 0.042 -0.176 0.307 71 C C -1.595 173.540 174.990 0.242 0.000 1.251 71 C CA -2.119 56.978 59.018 0.131 0.000 1.593 71 C CB 5.096 32.885 27.740 0.082 0.000 2.104 71 C HN 0.333 8.625 8.230 0.103 0.000 0.476 72 E N 2.207 122.524 120.200 0.195 0.000 2.294 72 E HA 0.433 4.929 4.350 0.242 0.000 0.272 72 E C -1.359 175.190 176.600 -0.085 0.000 0.896 72 E CA -1.418 55.067 56.400 0.142 0.000 0.802 72 E CB 3.111 32.907 29.700 0.160 0.000 1.267 72 E HN 0.792 9.188 8.360 0.059 0.000 0.406 73 C N 4.984 124.010 119.300 -0.456 0.000 2.634 73 C HA -0.036 4.235 4.460 -0.498 -0.110 0.418 73 C C 0.793 175.463 174.990 -0.533 0.000 1.373 73 C CA 0.449 59.007 59.018 -0.768 0.000 1.756 73 C CB 0.802 27.462 27.740 -1.799 0.000 2.589 73 C HN 0.455 8.270 8.230 -0.692 0.000 0.602 74 L N 3.033 124.032 121.223 -0.373 0.000 2.416 74 L HA 0.189 4.396 4.340 -0.222 0.000 0.216 74 L C 0.004 176.721 176.870 -0.255 0.000 1.098 74 L CA 0.346 55.029 54.840 -0.261 0.000 0.840 74 L CB -0.008 41.934 42.059 -0.196 0.000 0.981 74 L HN 0.636 8.659 8.230 -0.345 0.000 0.462 75 G N -6.007 102.615 108.800 -0.297 0.000 2.356 75 G HA2 -0.020 3.999 3.960 0.026 0.000 0.300 75 G HA3 -0.020 3.989 3.960 -0.196 -0.166 0.300 75 G C -2.734 172.021 174.900 -0.242 0.000 1.331 75 G CA -0.049 44.950 45.100 -0.168 0.000 0.905 75 G HN -0.861 7.198 8.290 -0.386 0.000 0.587 76 G N -2.727 105.912 108.800 -0.268 0.000 2.731 76 G HA2 0.954 4.398 3.960 -0.860 0.000 0.309 76 G HA3 0.954 4.735 3.960 -0.437 -0.083 0.309 76 G C -2.336 172.356 174.900 -0.348 0.000 1.273 76 G CA -0.434 44.356 45.100 -0.516 0.000 0.798 76 G HN 0.159 8.340 8.290 -0.183 0.000 0.509 77 G N -2.045 106.592 108.800 -0.271 0.000 2.539 77 G HA2 0.493 4.573 3.960 -0.021 0.000 0.138 77 G HA3 0.493 4.772 3.960 0.415 -0.070 0.138 77 G C -2.655 172.342 174.900 0.160 0.000 1.148 77 G CA 0.876 46.030 45.100 0.089 0.000 1.057 77 G HN 0.242 8.292 8.290 -0.401 0.000 0.511 78 R N -1.743 118.805 120.500 0.080 0.000 2.808 78 R HA 0.817 5.252 4.340 -0.050 -0.125 0.272 78 R C -1.715 174.514 176.300 -0.118 0.000 0.995 78 R CA -1.005 55.034 56.100 -0.101 0.000 0.917 78 R CB 5.223 35.272 30.300 -0.420 0.000 1.217 78 R HN 0.510 8.811 8.270 0.052 0.000 0.471 79 I N -0.646 119.630 120.570 -0.489 0.000 2.740 79 I HA 0.680 4.849 4.170 -0.265 -0.158 0.303 79 I C -1.662 174.162 176.117 -0.487 0.000 1.044 79 I CA -1.591 59.374 61.300 -0.558 0.000 1.064 79 I CB 4.580 42.096 38.000 -0.807 0.000 1.249 79 I HN 0.818 8.555 8.210 -0.788 0.000 0.433 80 S N 3.129 118.755 115.700 -0.124 0.000 2.707 80 S HA 0.483 5.197 4.470 0.067 -0.204 0.303 80 S C -1.445 173.237 174.600 0.136 0.000 1.132 80 S CA -1.176 57.044 58.200 0.034 0.000 1.046 80 S CB 1.846 65.055 63.200 0.015 0.000 1.004 80 S HN 0.553 8.822 8.310 -0.069 0.000 0.483 81 H N 7.945 127.121 119.070 0.177 0.000 3.089 81 H HA -0.025 4.600 4.556 0.116 0.000 0.262 81 H C 0.924 176.306 175.328 0.090 0.000 1.160 81 H CA -0.012 56.120 56.048 0.141 0.000 1.482 81 H CB 0.501 30.356 29.762 0.156 0.000 1.511 81 H HN 0.430 8.867 8.280 0.437 0.105 0.483 82 Q N 9.919 129.578 119.800 -0.234 0.000 2.124 82 Q HA -0.378 3.903 4.340 -0.099 0.000 0.215 82 Q C 0.005 175.917 176.000 -0.147 0.000 1.015 82 Q CA 2.959 58.656 55.803 -0.176 0.000 0.890 82 Q CB -1.046 27.594 28.738 -0.164 0.000 0.966 82 Q HN 0.110 8.282 8.270 -0.164 0.000 0.412 83 S N -3.199 112.368 115.700 -0.222 0.000 3.419 83 S HA -0.298 4.128 4.470 -0.074 0.000 0.350 83 S C -0.640 173.934 174.600 -0.043 0.000 1.128 83 S CA 1.255 59.410 58.200 -0.076 0.000 0.999 83 S CB -0.695 62.525 63.200 0.032 0.000 0.923 83 S HN 0.270 8.275 8.310 -0.489 0.012 0.522 84 Q N -2.164 117.598 119.800 -0.063 0.000 2.172 84 Q HA 0.093 4.415 4.340 -0.030 0.000 0.159 84 Q C -1.208 174.760 176.000 -0.052 0.000 0.653 84 Q CA 0.458 56.234 55.803 -0.045 0.000 0.896 84 Q CB 1.125 29.837 28.738 -0.043 0.000 1.149 84 Q HN -0.304 7.875 8.270 -0.095 0.035 0.333 85 D N -0.213 120.146 120.400 -0.069 0.000 2.602 85 D HA 0.150 4.759 4.640 -0.052 0.000 0.245 85 D C 0.034 176.293 176.300 -0.068 0.000 1.325 85 D CA -0.030 53.931 54.000 -0.066 0.000 0.952 85 D CB 0.345 41.101 40.800 -0.073 0.000 1.317 85 D HN -0.161 8.159 8.370 -0.083 0.000 0.577 86 K N 4.191 124.564 120.400 -0.046 0.000 11.019 86 K HA -0.464 3.851 4.320 -0.009 0.000 0.526 86 K C -1.106 175.496 176.600 0.003 0.000 0.390 86 K CA 2.239 58.513 56.287 -0.022 0.000 1.933 86 K CB -0.483 31.998 32.500 -0.032 0.000 0.774 86 K HN 0.539 8.765 8.250 -0.039 0.000 1.230 87 K N -3.593 116.803 120.400 -0.006 0.000 2.578 87 K HA 0.229 4.576 4.320 0.045 0.000 0.287 87 K C -0.995 175.626 176.600 0.034 0.000 1.010 87 K CA -1.673 54.636 56.287 0.037 0.000 0.889 87 K CB 2.131 34.683 32.500 0.086 0.000 1.514 87 K HN -0.488 7.742 8.250 -0.033 0.000 0.424 88 I N 0.327 120.945 120.570 0.081 0.000 2.845 88 I HA -0.222 4.187 4.170 0.090 -0.185 0.296 88 I C -0.436 175.757 176.117 0.126 0.000 1.216 88 I CA 1.196 62.557 61.300 0.102 0.000 1.438 88 I CB 0.079 38.152 38.000 0.122 0.000 1.342 88 I HN 0.455 8.732 8.210 0.110 0.000 0.577 89 H N 7.000 126.053 119.070 -0.029 0.000 2.928 89 H HA 0.765 5.510 4.556 -0.004 -0.192 0.371 89 H C -1.717 173.592 175.328 -0.031 0.000 1.186 89 H CA -1.257 54.767 56.048 -0.039 0.000 1.134 89 H CB 4.632 34.334 29.762 -0.100 0.000 1.824 89 H HN -0.121 8.220 8.280 0.102 0.000 0.554 90 V N 1.844 121.457 119.914 -0.503 0.000 2.760 90 V HA 0.664 4.878 4.120 -0.112 -0.161 0.309 90 V C -2.083 173.887 176.094 -0.207 0.000 1.077 90 V CA -0.910 61.241 62.300 -0.248 0.000 0.910 90 V CB 2.974 34.660 31.823 -0.227 0.000 1.008 90 V HN -0.074 7.451 8.190 -1.108 0.000 0.424 91 Y N 1.406 121.507 120.300 -0.332 0.000 2.871 91 Y HA 0.904 5.451 4.550 -0.370 -0.218 0.331 91 Y C -1.796 174.003 175.900 -0.168 0.000 1.378 91 Y CA -2.181 55.758 58.100 -0.267 0.000 1.079 91 Y CB 2.053 40.463 38.460 -0.084 0.000 1.441 91 Y HN 0.806 9.134 8.280 0.079 0.000 0.446 92 G N -0.816 107.816 108.800 -0.280 0.000 2.642 92 G HA2 -0.402 3.523 3.960 -0.324 0.000 0.231 92 G HA3 -0.402 3.091 3.960 -0.779 0.000 0.231 92 G C -2.329 172.616 174.900 0.075 0.000 1.338 92 G CA 0.035 44.902 45.100 -0.388 0.000 0.883 92 G HN -0.164 8.142 8.290 0.026 0.000 0.570 93 Y N -6.476 113.821 120.300 -0.005 0.000 2.744 93 Y HA 0.403 5.189 4.550 0.063 -0.199 0.330 93 Y C -1.832 174.018 175.900 -0.083 0.000 1.263 93 Y CA -2.161 55.971 58.100 0.054 0.000 1.065 93 Y CB 2.184 40.712 38.460 0.114 0.000 1.306 93 Y HN -0.133 7.849 8.280 -0.496 0.000 0.459 94 S N 0.599 116.272 115.700 -0.046 0.000 2.429 94 S HA 0.299 4.273 4.470 -0.828 0.000 0.302 94 S C 0.513 175.075 174.600 -0.064 0.000 1.115 94 S CA -0.943 56.964 58.200 -0.488 0.000 1.095 94 S CB 1.334 64.052 63.200 -0.802 0.000 0.987 94 S HN -0.086 8.144 8.310 0.059 0.115 0.474 95 M N 7.895 127.481 119.600 -0.023 0.000 2.202 95 M HA -0.321 4.222 4.480 0.104 0.000 0.262 95 M C 0.884 177.057 176.300 -0.211 0.000 1.063 95 M CA 3.481 58.755 55.300 -0.043 0.000 1.097 95 M CB -0.173 32.362 32.600 -0.108 0.000 1.382 95 M HN 0.962 9.259 8.290 0.013 0.000 0.413 96 A N -2.997 119.550 122.820 -0.454 0.000 1.969 96 A HA -0.171 3.908 4.320 -0.402 0.000 0.218 96 A C 0.426 177.618 177.584 -0.653 0.000 1.169 96 A CA 2.141 53.756 52.037 -0.702 0.000 0.635 96 A CB 0.095 18.378 19.000 -1.194 0.000 0.810 96 A HN 0.099 7.953 8.150 -0.459 0.020 0.445 97 Y N -4.912 115.316 120.300 -0.120 0.000 3.147 97 Y HA 0.017 4.493 4.550 -0.124 0.000 0.219 97 Y C 0.484 176.303 175.900 -0.134 0.000 1.021 97 Y CA 0.003 58.016 58.100 -0.144 0.000 1.440 97 Y CB 1.596 39.931 38.460 -0.208 0.000 1.472 97 Y HN -0.742 7.203 8.280 -0.517 0.025 0.408 98 G N -2.561 106.251 108.800 0.020 0.000 2.341 98 G HA2 -0.009 3.894 3.960 -0.096 0.000 0.293 98 G HA3 -0.009 3.908 3.960 -0.073 0.000 0.293 98 G C -3.522 171.361 174.900 -0.028 0.000 1.298 98 G CA -0.353 44.718 45.100 -0.049 0.000 0.868 98 G HN -0.896 7.413 8.290 0.031 0.000 0.540 99 P HA 0.184 4.817 4.420 0.098 -0.154 0.268 99 P C -0.199 176.941 177.300 -0.267 0.000 1.204 99 P CA -0.608 62.473 63.100 -0.032 0.000 0.768 99 P CB 0.305 32.038 31.700 0.055 0.000 0.842 100 A N 5.146 127.646 122.820 -0.533 0.000 2.386 100 A HA 0.028 4.111 4.320 -0.395 0.000 0.246 100 A C 0.106 177.262 177.584 -0.713 0.000 1.089 100 A CA -0.587 51.086 52.037 -0.608 0.000 0.790 100 A CB 0.875 19.508 19.000 -0.611 0.000 1.042 100 A HN 0.096 7.834 8.150 -0.562 0.075 0.497 101 Q N 1.861 121.388 119.800 -0.455 0.000 3.004 101 Q HA -0.094 3.991 4.340 -0.425 0.000 0.256 101 Q C 0.922 176.632 176.000 -0.483 0.000 1.387 101 Q CA -0.383 55.175 55.803 -0.409 0.000 0.962 101 Q CB -2.014 26.574 28.738 -0.249 0.000 1.676 101 Q HN 0.381 8.443 8.270 -0.347 0.000 0.568 102 H N 1.962 120.700 119.070 -0.553 0.000 2.426 102 H HA -0.391 4.029 4.556 -0.227 0.000 0.298 102 H C 1.739 176.574 175.328 -0.823 0.000 1.107 102 H CA 4.023 59.703 56.048 -0.612 0.000 1.298 102 H CB -0.247 29.118 29.762 -0.661 0.000 1.377 102 H HN -0.089 7.593 8.280 -0.911 0.051 0.519 103 A N -0.435 121.799 122.820 -0.977 0.000 1.940 103 A HA -0.254 3.902 4.320 -0.275 0.000 0.219 103 A C 2.046 179.540 177.584 -0.151 0.000 1.176 103 A CA 2.709 54.495 52.037 -0.418 0.000 0.631 103 A CB -0.647 18.275 19.000 -0.130 0.000 0.814 103 A HN 0.171 7.587 8.150 -1.183 0.024 0.446 104 I N -2.079 118.391 120.570 -0.166 0.000 2.142 104 I HA -0.602 3.539 4.170 -0.049 0.000 0.240 104 I C 1.956 178.037 176.117 -0.060 0.000 1.078 104 I CA 3.997 65.246 61.300 -0.085 0.000 1.343 104 I CB -0.405 37.540 38.000 -0.091 0.000 1.046 104 I HN 0.226 8.165 8.210 -0.247 0.123 0.405 105 S N 0.298 115.956 115.700 -0.071 0.000 2.359 105 S HA -0.360 4.101 4.470 -0.015 0.000 0.224 105 S C 2.124 176.689 174.600 -0.060 0.000 1.035 105 S CA 3.897 62.072 58.200 -0.042 0.000 1.018 105 S CB -0.526 62.675 63.200 0.002 0.000 0.876 105 S HN -0.471 7.775 8.310 -0.107 0.000 0.448 106 T N 0.579 115.107 114.554 -0.043 0.000 2.777 106 T HA -0.283 4.059 4.350 -0.012 0.000 0.266 106 T C 1.875 176.601 174.700 0.043 0.000 1.040 106 T CA 4.266 66.379 62.100 0.021 0.000 1.141 106 T CB -0.855 68.098 68.868 0.143 0.000 0.868 106 T HN 0.414 8.609 8.240 -0.075 0.000 0.444 107 E N 1.734 121.959 120.200 0.042 0.000 2.110 107 E HA -0.328 4.059 4.350 0.062 0.000 0.193 107 E C 2.425 179.043 176.600 0.030 0.000 0.988 107 E CA 3.116 59.544 56.400 0.046 0.000 0.804 107 E CB -0.760 28.965 29.700 0.042 0.000 0.745 107 E HN -0.396 7.981 8.360 0.029 0.000 0.458 108 K N 0.016 120.424 120.400 0.013 0.000 2.026 108 K HA -0.286 4.045 4.320 0.018 0.000 0.208 108 K C 2.616 179.227 176.600 0.018 0.000 1.048 108 K CA 3.665 59.959 56.287 0.012 0.000 0.929 108 K CB -0.007 32.493 32.500 0.000 0.000 0.713 108 K HN -0.104 8.147 8.250 0.002 0.000 0.439 109 I N -0.209 120.363 120.570 0.004 0.000 2.163 109 I HA -0.587 3.585 4.170 0.003 0.000 0.243 109 I C 1.476 177.635 176.117 0.070 0.000 1.085 109 I CA 4.316 65.623 61.300 0.012 0.000 1.347 109 I CB -0.293 37.687 38.000 -0.034 0.000 1.044 109 I HN 0.270 8.472 8.210 -0.013 0.000 0.408 110 K N 0.097 120.535 120.400 0.064 0.000 2.057 110 K HA -0.374 3.999 4.320 0.088 0.000 0.207 110 K C 1.487 178.124 176.600 0.062 0.000 1.049 110 K CA 3.161 59.492 56.287 0.073 0.000 0.931 110 K CB 0.113 32.655 32.500 0.069 0.000 0.714 110 K HN 0.066 8.237 8.250 0.049 0.109 0.440 111 A N -2.384 120.467 122.820 0.052 0.000 1.898 111 A HA -0.116 4.226 4.320 0.036 0.000 0.216 111 A C 1.502 179.115 177.584 0.049 0.000 1.181 111 A CA 2.457 54.519 52.037 0.042 0.000 0.620 111 A CB -0.195 18.825 19.000 0.034 0.000 0.819 111 A HN -0.135 7.939 8.150 0.047 0.104 0.442 112 K N -2.617 117.825 120.400 0.069 0.000 2.116 112 K HA -0.126 4.233 4.320 0.065 0.000 0.203 112 K C 0.337 177.026 176.600 0.148 0.000 1.052 112 K CA 1.066 57.407 56.287 0.089 0.000 0.952 112 K CB 0.844 33.393 32.500 0.081 0.000 0.729 112 K HN -0.341 7.948 8.250 0.064 0.000 0.446 113 Y N -0.004 120.281 120.300 -0.025 0.000 2.409 113 Y HA 0.321 4.848 4.550 -0.039 0.000 0.339 113 Y C -2.009 173.850 175.900 -0.069 0.000 1.033 113 Y CA -2.942 55.133 58.100 -0.041 0.000 1.094 113 Y CB 1.856 40.296 38.460 -0.033 0.000 1.210 113 Y HN -0.167 8.239 8.280 0.211 0.000 0.456 114 P HA -0.030 4.246 4.420 -0.241 0.000 0.245 114 P C -1.578 175.420 177.300 -0.504 0.000 1.212 114 P CA 0.038 62.901 63.100 -0.396 0.000 0.774 114 P CB 0.433 31.889 31.700 -0.408 0.000 0.999 115 D N -0.341 119.802 120.400 -0.428 0.000 2.493 115 D HA -0.164 4.090 4.640 -0.642 0.000 0.240 115 D C 0.752 176.895 176.300 -0.262 0.000 1.142 115 D CA 0.855 54.653 54.000 -0.337 0.000 0.872 115 D CB 1.003 41.859 40.800 0.093 0.000 1.173 115 D HN -0.251 7.816 8.370 -0.399 0.064 0.467 116 Y N 2.776 123.100 120.300 0.039 0.000 2.315 116 Y HA -0.167 4.395 4.550 0.020 0.000 0.288 116 Y C -0.027 175.899 175.900 0.043 0.000 1.154 116 Y CA 1.323 59.441 58.100 0.030 0.000 1.229 116 Y CB 0.319 38.789 38.460 0.018 0.000 0.980 116 Y HN 0.354 8.134 8.280 -0.833 0.000 0.540 117 E N -3.279 117.023 120.200 0.169 0.000 2.390 117 E HA 0.208 4.628 4.350 0.117 0.000 0.280 117 E C -2.878 173.794 176.600 0.120 0.000 0.992 117 E CA -0.514 55.965 56.400 0.133 0.000 0.790 117 E CB 3.435 33.212 29.700 0.127 0.000 1.248 117 E HN -0.812 7.871 8.360 0.158 -0.228 0.447 118 V N 1.489 121.470 119.914 0.111 0.000 2.777 118 V HA 0.660 5.034 4.120 0.113 -0.186 0.306 118 V C -1.367 174.805 176.094 0.130 0.000 1.112 118 V CA -1.203 61.164 62.300 0.111 0.000 0.917 118 V CB 3.234 35.110 31.823 0.089 0.000 1.018 118 V HN 0.234 8.489 8.190 0.107 0.000 0.426 119 T N -0.073 114.572 114.554 0.151 0.000 2.887 119 T HA 0.363 4.811 4.350 0.164 0.000 0.292 119 T C -2.360 172.360 174.700 0.033 0.000 1.087 119 T CA -1.533 60.657 62.100 0.151 0.000 1.009 119 T CB 2.565 71.528 68.868 0.158 0.000 1.203 119 T HN -0.167 8.169 8.240 0.161 0.000 0.518 120 W N -3.645 117.545 121.300 -0.184 0.000 3.047 120 W HA 0.971 5.220 4.660 -0.976 -0.175 0.341 120 W C -2.361 174.060 176.519 -0.163 0.000 1.225 120 W CA -2.136 54.955 57.345 -0.422 0.000 1.150 120 W CB 3.222 32.549 29.460 -0.221 0.000 1.470 120 W HN -0.033 7.988 8.180 -0.265 0.000 0.578 121 A N -1.848 120.976 122.820 0.007 0.000 2.583 121 A HA 0.221 4.395 4.320 -0.244 0.000 0.289 121 A C -2.670 175.066 177.584 0.254 0.000 1.151 121 A CA -0.320 51.742 52.037 0.043 0.000 0.695 121 A CB 2.568 21.657 19.000 0.147 0.000 1.290 121 A HN 0.338 8.502 8.150 0.022 0.000 0.419 122 N N -1.513 117.327 118.700 0.234 0.000 2.517 122 N HA 0.173 5.081 4.740 0.281 0.000 0.285 122 N C -0.455 175.188 175.510 0.222 0.000 1.528 122 N CA 0.051 53.270 53.050 0.283 0.000 0.892 122 N CB 0.341 39.049 38.487 0.369 0.000 1.356 122 N HN 0.153 8.612 8.380 0.132 0.000 0.495 123 D N 0.007 120.521 120.400 0.190 0.000 2.178 123 D HA -0.125 4.584 4.640 0.116 0.000 0.202 123 D C 0.011 176.413 176.300 0.170 0.000 0.974 123 D CA 1.293 55.381 54.000 0.147 0.000 0.841 123 D CB 0.630 41.495 40.800 0.110 0.000 0.953 123 D HN 0.127 8.617 8.370 0.201 0.000 0.478 124 G N -3.453 105.480 108.800 0.221 0.000 2.349 124 G HA2 -0.096 4.014 3.960 0.250 0.000 0.294 124 G HA3 -0.096 3.979 3.960 0.190 0.000 0.294 124 G C -2.635 172.392 174.900 0.213 0.000 1.380 124 G CA -0.505 44.731 45.100 0.226 0.000 0.811 124 G HN -0.885 7.537 8.290 0.253 0.020 0.519 125 Y N 0.000 120.317 120.300 0.028 0.000 2.660 125 Y HA 0.000 4.403 4.550 -0.246 0.000 0.201 125 Y CA 0.000 58.014 58.100 -0.143 0.000 1.940 125 Y CB 0.000 38.282 38.460 -0.297 0.000 1.050 125 Y HN 0.000 8.441 8.280 0.268 0.000 0.758