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 1r6e_1_A DATA FIRST_RESID 73 DATA SEQUENCE EGRAVLTSKT VKDFMLQKLN SLDIKGNASK DPAYARQTCE AILSAVYSNN DATA SEQUENCE KDQCCKLLIS KGVSITPFLK EIGEAAQNAG LPGEIKNGVF TPGGAGANPF DATA SEQUENCE VVPLIASASI KYPHMFINHN QQVSFKAYAE KIVMKEVTPL FNKGTMPTPQ DATA SEQUENCE QFQLTIENIA NKYLQNAS 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 73 E HA 0.000 4.405 4.350 0.092 0.000 0.291 73 E C 0.000 176.672 176.600 0.120 0.000 1.382 73 E CA 0.000 56.472 56.400 0.120 0.000 0.976 73 E CB 0.000 29.765 29.700 0.109 0.000 0.812 74 G N -0.026 108.824 108.800 0.083 0.000 4.412 74 G HA2 0.216 4.218 3.960 0.069 0.000 0.262 74 G HA3 0.216 4.202 3.960 0.043 0.000 0.262 74 G C -1.849 173.078 174.900 0.045 0.000 1.142 74 G CA 0.425 45.561 45.100 0.060 0.000 0.783 74 G HN 0.248 8.581 8.290 0.070 0.000 0.533 75 R N 0.416 120.951 120.500 0.057 0.000 2.856 75 R HA 0.181 4.538 4.340 0.028 0.000 0.258 75 R C -0.847 175.475 176.300 0.036 0.000 1.066 75 R CA -1.095 55.029 56.100 0.040 0.000 1.045 75 R CB 2.487 32.813 30.300 0.043 0.000 1.178 75 R HN -0.369 7.949 8.270 0.081 0.000 0.499 76 A N 2.507 125.339 122.820 0.020 0.000 2.276 76 A HA 0.139 4.460 4.320 0.001 0.000 0.212 76 A C -0.490 177.100 177.584 0.011 0.000 1.230 76 A CA 1.290 53.332 52.037 0.007 0.000 0.844 76 A CB -0.352 18.646 19.000 -0.003 0.000 0.860 76 A HN 0.603 8.763 8.150 0.017 0.000 0.486 77 V N -4.460 115.472 119.914 0.031 0.000 3.359 77 V HA -0.176 3.961 4.120 0.028 0.000 0.204 77 V C 0.268 176.397 176.094 0.058 0.000 1.410 77 V CA 0.201 62.523 62.300 0.036 0.000 1.303 77 V CB 0.719 32.559 31.823 0.028 0.000 1.198 77 V HN -0.530 7.576 8.190 0.039 0.107 0.531 78 L N -6.396 114.861 121.223 0.056 0.000 3.572 78 L HA -0.434 3.941 4.340 0.059 0.000 0.053 78 L C 0.441 177.339 176.870 0.046 0.000 4.349 78 L CA 1.916 56.794 54.840 0.062 0.000 0.629 78 L CB -1.703 40.411 42.059 0.093 0.000 3.504 78 L HN -0.078 8.180 8.230 0.047 0.000 0.812 79 T N -5.133 109.451 114.554 0.050 0.000 0.541 79 T HA -0.309 4.067 4.350 0.044 0.000 0.774 79 T C 0.285 174.993 174.700 0.014 0.000 0.992 79 T CA 0.894 63.015 62.100 0.035 0.000 4.077 79 T CB 0.350 69.235 68.868 0.029 0.000 2.303 79 T HN -0.046 8.201 8.240 0.066 0.033 0.398 80 S N -1.153 114.544 115.700 -0.005 0.000 1.728 80 S HA -0.512 3.928 4.470 -0.050 0.000 0.226 80 S C -1.651 172.918 174.600 -0.052 0.000 0.868 80 S CA 2.763 60.943 58.200 -0.034 0.000 1.531 80 S CB -0.386 62.800 63.200 -0.023 0.000 2.005 80 S HN 0.310 8.618 8.310 -0.002 0.000 0.534 81 K N -0.688 119.698 120.400 -0.023 0.000 2.756 81 K HA 0.225 4.513 4.320 -0.053 0.000 0.218 81 K C -1.580 175.036 176.600 0.026 0.000 1.057 81 K CA -0.326 55.949 56.287 -0.020 0.000 1.056 81 K CB 0.761 33.246 32.500 -0.025 0.000 1.235 81 K HN 0.074 8.249 8.250 -0.003 0.073 0.547 82 T N 1.262 115.827 114.554 0.018 0.000 3.146 82 T HA -0.019 4.373 4.350 0.069 0.000 0.235 82 T C 1.085 175.755 174.700 -0.050 0.000 0.985 82 T CA 1.532 63.628 62.100 -0.006 0.000 1.265 82 T CB 0.567 69.389 68.868 -0.078 0.000 0.946 82 T HN -0.317 7.933 8.240 0.016 0.000 0.418 83 V N 2.690 122.452 119.914 -0.254 0.000 2.323 83 V HA -0.358 3.847 4.120 0.141 0.000 0.244 83 V C 2.022 178.263 176.094 0.245 0.000 1.041 83 V CA 4.344 66.603 62.300 -0.069 0.000 1.025 83 V CB -0.354 31.354 31.823 -0.192 0.000 0.656 83 V HN -0.189 7.875 8.190 -0.210 0.000 0.451 84 K N -0.398 120.173 120.400 0.285 0.000 2.144 84 K HA -0.475 4.239 4.320 0.656 0.000 0.209 84 K C 1.896 178.598 176.600 0.170 0.000 1.047 84 K CA 4.044 60.504 56.287 0.287 0.000 0.927 84 K CB -0.797 31.677 32.500 -0.043 0.000 0.716 84 K HN 0.141 8.544 8.250 0.255 0.000 0.454 85 D N -1.631 118.853 120.400 0.139 0.000 2.110 85 D HA -0.158 4.538 4.640 0.093 0.000 0.202 85 D C 2.038 178.438 176.300 0.167 0.000 0.975 85 D CA 3.202 57.281 54.000 0.131 0.000 0.839 85 D CB -0.004 40.877 40.800 0.134 0.000 0.996 85 D HN -0.449 7.915 8.370 0.133 0.086 0.464 86 F N 1.056 121.086 119.950 0.134 0.000 2.293 86 F HA -0.239 4.367 4.527 0.132 0.000 0.300 86 F C 1.234 177.118 175.800 0.140 0.000 1.086 86 F CA 2.378 60.478 58.000 0.166 0.000 1.375 86 F CB -0.032 39.161 39.000 0.322 0.000 1.045 86 F HN 0.276 8.652 8.300 0.416 0.174 0.516 87 M N 1.453 120.764 119.600 -0.483 0.000 2.200 87 M HA -0.352 3.561 4.480 -0.945 0.000 0.265 87 M C 1.000 177.160 176.300 -0.232 0.000 1.066 87 M CA 4.078 59.069 55.300 -0.514 0.000 1.127 87 M CB -0.014 32.536 32.600 -0.083 0.000 1.379 87 M HN 1.229 9.336 8.290 -0.024 0.170 0.420 88 L N -0.105 121.077 121.223 -0.069 0.000 2.109 88 L HA -0.429 3.909 4.340 -0.002 0.000 0.207 88 L C 1.730 178.577 176.870 -0.038 0.000 1.086 88 L CA 3.803 58.635 54.840 -0.014 0.000 0.760 88 L CB -0.117 41.965 42.059 0.040 0.000 0.910 88 L HN -0.170 7.843 8.230 -0.011 0.210 0.437 89 Q N -1.100 118.676 119.800 -0.038 0.000 2.079 89 Q HA -0.383 3.964 4.340 0.011 0.000 0.200 89 Q C 2.494 178.466 176.000 -0.047 0.000 0.974 89 Q CA 3.590 59.391 55.803 -0.004 0.000 0.840 89 Q CB -0.378 28.405 28.738 0.074 0.000 0.898 89 Q HN 0.547 8.596 8.270 -0.036 0.199 0.430 90 K N 0.449 120.755 120.400 -0.158 0.000 2.002 90 K HA -0.271 4.010 4.320 -0.065 0.000 0.209 90 K C 2.373 178.922 176.600 -0.085 0.000 1.048 90 K CA 2.585 58.783 56.287 -0.149 0.000 0.930 90 K CB -0.167 32.112 32.500 -0.368 0.000 0.714 90 K HN -0.144 7.820 8.250 -0.285 0.115 0.438 91 L N -0.570 120.595 121.223 -0.096 0.000 1.997 91 L HA -0.479 3.841 4.340 -0.033 0.000 0.216 91 L C 2.002 178.849 176.870 -0.039 0.000 1.074 91 L CA 3.506 58.317 54.840 -0.048 0.000 0.763 91 L CB -0.220 41.817 42.059 -0.037 0.000 0.890 91 L HN 0.402 8.422 8.230 -0.150 0.120 0.434 92 N N -2.002 116.678 118.700 -0.033 0.000 2.120 92 N HA -0.269 4.452 4.740 -0.031 0.000 0.188 92 N C 3.067 178.561 175.510 -0.026 0.000 1.024 92 N CA 2.608 55.642 53.050 -0.026 0.000 0.852 92 N CB -0.377 38.102 38.487 -0.013 0.000 1.003 92 N HN 0.428 8.672 8.380 -0.036 0.115 0.424 93 S N -0.704 114.984 115.700 -0.020 0.000 2.561 93 S HA -0.056 4.404 4.470 -0.017 0.000 0.225 93 S C 1.273 175.863 174.600 -0.015 0.000 0.977 93 S CA 1.770 59.962 58.200 -0.014 0.000 0.926 93 S CB 0.124 63.325 63.200 0.002 0.000 0.769 93 S HN 0.028 8.140 8.310 -0.021 0.186 0.533 94 L N 0.744 121.959 121.223 -0.014 0.000 2.313 94 L HA 0.102 4.456 4.340 0.024 0.000 0.214 94 L C -1.026 175.835 176.870 -0.016 0.000 1.119 94 L CA 0.747 55.593 54.840 0.010 0.000 0.809 94 L CB 0.754 42.830 42.059 0.027 0.000 0.933 94 L HN -0.133 7.821 8.230 -0.022 0.263 0.449 95 D N -1.952 118.421 120.400 -0.046 0.000 2.810 95 D HA -0.396 4.199 4.640 -0.076 0.000 0.224 95 D C 0.424 176.672 176.300 -0.087 0.000 1.222 95 D CA 0.954 54.907 54.000 -0.078 0.000 0.698 95 D CB -1.317 39.428 40.800 -0.092 0.000 0.961 95 D HN -0.723 7.468 8.370 -0.041 0.155 0.403 96 I N -1.988 118.545 120.570 -0.060 0.000 2.502 96 I HA -0.480 3.852 4.170 0.269 0.000 0.258 96 I C 1.279 177.419 176.117 0.038 0.000 1.172 96 I CA 2.926 64.230 61.300 0.007 0.000 1.430 96 I CB -0.141 37.682 38.000 -0.295 0.000 1.086 96 I HN 0.438 8.597 8.210 -0.085 0.000 0.440 97 K N -1.952 118.399 120.400 -0.082 0.000 2.202 97 K HA -0.046 4.231 4.320 -0.072 0.000 0.201 97 K C 1.773 178.314 176.600 -0.100 0.000 1.051 97 K CA 2.412 58.644 56.287 -0.091 0.000 0.977 97 K CB -0.726 31.700 32.500 -0.124 0.000 0.792 97 K HN -0.348 7.790 8.250 -0.105 0.049 0.469 98 G N 0.024 108.747 108.800 -0.129 0.000 2.442 98 G HA2 -0.337 3.558 3.960 -0.109 0.000 0.219 98 G HA3 -0.337 3.884 3.960 -0.140 -0.345 0.219 98 G C 1.363 176.129 174.900 -0.224 0.000 1.141 98 G CA 2.163 47.176 45.100 -0.145 0.000 0.763 98 G HN -0.147 8.214 8.290 -0.122 -0.144 0.554 99 N N 2.164 120.616 118.700 -0.414 0.000 2.216 99 N HA -0.248 4.166 4.740 -0.543 0.000 0.183 99 N C 1.851 177.111 175.510 -0.417 0.000 1.017 99 N CA 3.355 55.925 53.050 -0.799 0.000 0.861 99 N CB 0.111 37.408 38.487 -1.984 0.000 0.986 99 N HN -0.053 8.086 8.380 -0.386 0.008 0.428 100 A N 0.485 123.294 122.820 -0.018 0.000 2.070 100 A HA -0.150 4.654 4.320 0.441 -0.219 0.220 100 A C 1.618 179.231 177.584 0.049 0.000 1.159 100 A CA 2.497 54.673 52.037 0.231 0.000 0.656 100 A CB -0.857 18.240 19.000 0.161 0.000 0.800 100 A HN -0.577 7.454 8.150 -0.058 0.085 0.453 101 S N -2.921 112.760 115.700 -0.032 0.000 2.404 101 S HA -0.088 4.371 4.470 -0.019 0.000 0.223 101 S C 1.581 176.158 174.600 -0.038 0.000 1.040 101 S CA 2.412 60.591 58.200 -0.036 0.000 0.957 101 S CB 0.280 63.447 63.200 -0.055 0.000 0.826 101 S HN -0.017 7.991 8.310 -0.079 0.255 0.491 102 K N -0.196 120.161 120.400 -0.071 0.000 2.186 102 K HA -0.068 4.225 4.320 -0.044 0.000 0.202 102 K C -0.022 176.557 176.600 -0.035 0.000 1.052 102 K CA 1.479 57.729 56.287 -0.062 0.000 0.965 102 K CB 1.192 33.633 32.500 -0.097 0.000 0.746 102 K HN -0.061 8.006 8.250 -0.113 0.115 0.457 103 D N 1.248 121.630 120.400 -0.029 0.000 2.441 103 D HA 0.432 5.096 4.640 0.040 0.000 0.231 103 D C -1.669 174.698 176.300 0.112 0.000 1.073 103 D CA -2.589 51.442 54.000 0.053 0.000 0.850 103 D CB 1.347 42.202 40.800 0.092 0.000 1.062 103 D HN 0.281 8.479 8.370 -0.074 0.127 0.524 104 P HA -0.025 4.436 4.420 0.068 0.000 0.237 104 P C -0.245 177.102 177.300 0.079 0.000 1.178 104 P CA 1.299 64.439 63.100 0.067 0.000 0.766 104 P CB 0.613 32.337 31.700 0.040 0.000 0.876 105 A N -0.917 121.963 122.820 0.100 0.000 1.924 105 A HA -0.109 4.244 4.320 0.055 0.000 0.211 105 A C 1.158 178.806 177.584 0.107 0.000 1.198 105 A CA 1.812 53.899 52.037 0.083 0.000 0.657 105 A CB -0.490 18.556 19.000 0.076 0.000 0.852 105 A HN -0.022 8.115 8.150 0.113 0.081 0.454 106 Y N 1.360 121.677 120.300 0.028 0.000 2.165 106 Y HA -0.482 4.103 4.550 0.058 0.000 0.286 106 Y C 1.779 177.713 175.900 0.057 0.000 1.155 106 Y CA 3.610 61.738 58.100 0.047 0.000 1.164 106 Y CB -0.512 37.969 38.460 0.034 0.000 0.978 106 Y HN -0.161 8.203 8.280 0.275 0.080 0.513 107 A N -1.492 121.477 122.820 0.248 0.000 1.902 107 A HA -0.372 4.045 4.320 0.163 0.000 0.217 107 A C 1.624 179.237 177.584 0.048 0.000 1.181 107 A CA 3.205 55.324 52.037 0.137 0.000 0.623 107 A CB -0.743 18.324 19.000 0.112 0.000 0.818 107 A HN 0.499 8.712 8.150 0.286 0.109 0.443 108 R N -3.229 117.295 120.500 0.039 0.000 2.096 108 R HA -0.261 4.227 4.340 0.029 -0.131 0.235 108 R C 3.031 179.328 176.300 -0.005 0.000 1.127 108 R CA 2.998 59.110 56.100 0.020 0.000 0.968 108 R CB -0.337 29.973 30.300 0.018 0.000 0.861 108 R HN -0.596 7.623 8.270 0.058 0.085 0.440 109 Q N -3.483 116.287 119.800 -0.050 0.000 2.424 109 Q HA -0.030 4.271 4.340 -0.066 0.000 0.204 109 Q C 1.418 177.380 176.000 -0.064 0.000 0.933 109 Q CA 1.576 57.324 55.803 -0.092 0.000 0.929 109 Q CB 0.085 28.734 28.738 -0.148 0.000 1.037 109 Q HN -0.108 8.029 8.270 -0.057 0.099 0.511 110 T N -1.091 113.441 114.554 -0.037 0.000 3.001 110 T HA 0.170 4.935 4.350 0.691 0.000 0.251 110 T C 0.286 175.112 174.700 0.211 0.000 1.040 110 T CA 2.502 64.728 62.100 0.209 0.000 0.985 110 T CB 1.006 69.782 68.868 -0.154 0.000 1.011 110 T HN -0.000 8.016 8.240 -0.090 0.169 0.509 111 C N 1.001 120.386 119.300 0.140 0.000 2.524 111 C HA -0.017 4.643 4.460 0.334 0.000 0.284 111 C C 0.545 175.676 174.990 0.235 0.000 1.346 111 C CA 2.568 61.730 59.018 0.240 0.000 1.739 111 C CB 1.300 29.127 27.740 0.144 0.000 2.119 111 C HN 0.221 8.423 8.230 0.082 0.077 0.501 112 E N -0.121 120.143 120.200 0.106 0.000 2.140 112 E HA -0.146 4.185 4.350 -0.033 0.000 0.191 112 E C 1.304 177.921 176.600 0.027 0.000 0.973 112 E CA 2.970 59.383 56.400 0.022 0.000 0.829 112 E CB -0.009 29.693 29.700 0.003 0.000 0.781 112 E HN -0.644 7.767 8.360 0.086 0.000 0.466 113 A N -2.362 120.496 122.820 0.064 0.000 2.119 113 A HA -0.173 4.149 4.320 0.004 0.000 0.216 113 A C 0.623 178.298 177.584 0.152 0.000 1.152 113 A CA 2.644 54.698 52.037 0.029 0.000 0.708 113 A CB -0.699 18.236 19.000 -0.107 0.000 0.805 113 A HN 0.000 8.195 8.150 0.075 0.000 0.460 114 I N -2.951 117.840 120.570 0.369 0.000 2.163 114 I HA -0.379 4.287 4.170 0.825 0.000 0.240 114 I C 0.714 176.985 176.117 0.256 0.000 1.081 114 I CA 1.618 63.236 61.300 0.530 0.000 1.353 114 I CB -0.233 38.097 38.000 0.550 0.000 1.054 114 I HN -0.495 7.893 8.210 0.357 0.036 0.407 115 L N -3.051 118.188 121.223 0.028 0.000 2.395 115 L HA -0.240 4.085 4.340 -0.025 0.000 0.218 115 L C 1.830 178.747 176.870 0.078 0.000 1.130 115 L CA 2.627 57.327 54.840 -0.234 0.000 0.826 115 L CB -0.480 40.916 42.059 -1.105 0.000 0.941 115 L HN -0.505 7.740 8.230 0.025 0.000 0.451 116 S N -0.677 115.080 115.700 0.095 0.000 2.496 116 S HA -0.209 4.473 4.470 0.354 0.000 0.224 116 S C 1.319 176.113 174.600 0.323 0.000 0.996 116 S CA 2.430 60.774 58.200 0.240 0.000 0.927 116 S CB -0.410 62.831 63.200 0.069 0.000 0.774 116 S HN -0.123 8.150 8.310 0.054 0.070 0.524 117 A N 3.125 126.071 122.820 0.211 0.000 1.898 117 A HA -0.147 4.229 4.320 0.093 0.000 0.214 117 A C 1.671 179.352 177.584 0.160 0.000 1.183 117 A CA 3.103 55.231 52.037 0.151 0.000 0.622 117 A CB -0.681 18.423 19.000 0.173 0.000 0.824 117 A HN 0.023 8.105 8.150 0.200 0.188 0.444 118 V N -2.712 117.338 119.914 0.228 0.000 2.427 118 V HA -0.422 3.793 4.120 0.158 0.000 0.248 118 V C 1.051 177.263 176.094 0.196 0.000 1.051 118 V CA 3.897 66.329 62.300 0.219 0.000 1.048 118 V CB -0.863 31.144 31.823 0.306 0.000 0.666 118 V HN -0.342 8.004 8.190 0.260 0.000 0.456 119 Y N 1.095 121.518 120.300 0.206 0.000 2.097 119 Y HA -0.507 4.089 4.550 0.077 0.000 0.282 119 Y C 1.397 177.328 175.900 0.051 0.000 1.152 119 Y CA 3.499 61.673 58.100 0.123 0.000 1.136 119 Y CB -0.570 37.980 38.460 0.150 0.000 0.975 119 Y HN -0.141 8.227 8.280 0.464 0.191 0.498 120 S N -1.493 113.922 115.700 -0.475 0.000 2.368 120 S HA -0.469 3.448 4.470 -0.921 0.000 0.224 120 S C 2.304 176.765 174.600 -0.230 0.000 1.029 120 S CA 3.286 61.189 58.200 -0.495 0.000 0.988 120 S CB -0.212 62.932 63.200 -0.094 0.000 0.838 120 S HN 0.352 8.528 8.310 0.102 0.195 0.462 121 N N 1.899 120.551 118.700 -0.079 0.000 2.149 121 N HA -0.359 4.370 4.740 -0.018 0.000 0.188 121 N C 1.957 177.464 175.510 -0.006 0.000 1.019 121 N CA 3.656 56.696 53.050 -0.017 0.000 0.857 121 N CB -0.186 38.323 38.487 0.037 0.000 0.997 121 N HN 0.652 8.815 8.380 -0.024 0.203 0.426 122 N N 0.635 119.340 118.700 0.008 0.000 2.104 122 N HA -0.320 4.513 4.740 0.156 0.000 0.190 122 N C 1.897 177.564 175.510 0.260 0.000 1.024 122 N CA 3.512 56.668 53.050 0.176 0.000 0.853 122 N CB 0.179 38.813 38.487 0.244 0.000 1.008 122 N HN 0.645 8.798 8.380 -0.027 0.211 0.424 123 K N -1.202 119.209 120.400 0.018 0.000 2.439 123 K HA -0.117 4.496 4.320 0.487 0.000 0.197 123 K C 0.791 177.399 176.600 0.013 0.000 1.041 123 K CA 2.460 58.787 56.287 0.067 0.000 0.970 123 K CB -0.467 31.837 32.500 -0.326 0.000 0.773 123 K HN -0.188 7.798 8.250 -0.272 0.100 0.479 124 D N 0.178 120.563 120.400 -0.025 0.000 2.369 124 D HA -0.092 4.537 4.640 -0.018 0.000 0.231 124 D C 1.270 177.561 176.300 -0.014 0.000 0.967 124 D CA 2.785 56.773 54.000 -0.020 0.000 0.905 124 D CB 1.049 41.832 40.800 -0.028 0.000 1.044 124 D HN -0.003 8.212 8.370 -0.042 0.129 0.487 125 Q N 0.416 120.207 119.800 -0.015 0.000 2.049 125 Q HA -0.157 4.169 4.340 -0.023 0.000 0.198 125 Q C 2.269 178.227 176.000 -0.070 0.000 0.971 125 Q CA 3.169 58.955 55.803 -0.028 0.000 0.833 125 Q CB -0.069 28.661 28.738 -0.013 0.000 0.896 125 Q HN 0.950 9.068 8.270 -0.005 0.149 0.434 126 C N 1.113 120.338 119.300 -0.125 0.000 2.462 126 C HA -0.281 4.029 4.460 -0.249 0.000 0.278 126 C C 1.558 176.447 174.990 -0.167 0.000 1.253 126 C CA 3.680 62.530 59.018 -0.281 0.000 1.713 126 C CB -0.620 26.640 27.740 -0.801 0.000 2.049 126 C HN 0.517 8.586 8.230 -0.073 0.117 0.477 127 C N -0.090 119.159 119.300 -0.086 0.000 2.419 127 C HA -0.405 4.044 4.460 -0.018 0.000 0.281 127 C C 1.647 176.625 174.990 -0.020 0.000 1.336 127 C CA 3.247 62.251 59.018 -0.023 0.000 1.770 127 C CB -0.959 26.791 27.740 0.017 0.000 1.929 127 C HN -0.103 8.100 8.230 -0.045 0.000 0.509 128 K N 1.659 122.044 120.400 -0.025 0.000 2.020 128 K HA -0.240 4.080 4.320 -0.001 0.000 0.212 128 K C 1.236 177.828 176.600 -0.014 0.000 1.050 128 K CA 3.087 59.367 56.287 -0.012 0.000 0.929 128 K CB -0.459 32.033 32.500 -0.014 0.000 0.714 128 K HN -0.325 7.689 8.250 -0.033 0.216 0.443 129 L N -6.470 114.736 121.223 -0.028 0.000 2.270 129 L HA 0.092 4.423 4.340 -0.017 0.000 0.210 129 L C 1.937 178.794 176.870 -0.022 0.000 1.104 129 L CA 2.490 57.315 54.840 -0.026 0.000 0.804 129 L CB 0.125 42.162 42.059 -0.038 0.000 0.937 129 L HN -0.774 7.430 8.230 -0.042 0.000 0.450 130 L N 0.092 121.300 121.223 -0.026 0.000 2.093 130 L HA -0.272 4.064 4.340 -0.006 0.000 0.208 130 L C 2.234 179.108 176.870 0.006 0.000 1.085 130 L CA 3.134 57.969 54.840 -0.008 0.000 0.755 130 L CB -0.307 41.746 42.059 -0.009 0.000 0.904 130 L HN 0.035 8.134 8.230 -0.041 0.106 0.435 131 I N -3.777 116.796 120.570 0.005 0.000 2.850 131 I HA -0.326 3.853 4.170 0.016 0.000 0.266 131 I C 0.581 176.702 176.117 0.006 0.000 1.257 131 I CA 1.663 62.968 61.300 0.010 0.000 1.465 131 I CB -0.075 37.930 38.000 0.009 0.000 1.091 131 I HN 0.604 8.695 8.210 -0.002 0.118 0.467 132 S N -0.925 114.776 115.700 0.002 0.000 2.421 132 S HA -0.132 4.339 4.470 0.002 0.000 0.224 132 S C 0.963 175.563 174.600 -0.001 0.000 1.035 132 S CA 2.542 60.742 58.200 0.000 0.000 0.953 132 S CB 0.422 63.620 63.200 -0.002 0.000 0.810 132 S HN -0.354 7.745 8.310 -0.001 0.210 0.497 133 K N 0.456 120.855 120.400 -0.001 0.000 2.305 133 K HA 0.020 4.337 4.320 -0.004 0.000 0.199 133 K C 1.023 177.626 176.600 0.004 0.000 1.047 133 K CA 0.324 56.609 56.287 -0.002 0.000 0.976 133 K CB 0.630 33.127 32.500 -0.005 0.000 0.765 133 K HN -0.583 7.564 8.250 -0.001 0.102 0.474 134 G N -0.647 108.159 108.800 0.010 0.000 2.165 134 G HA2 -0.342 3.628 3.960 0.016 0.000 0.226 134 G HA3 -0.342 3.625 3.960 0.011 0.000 0.226 134 G C -0.401 174.513 174.900 0.023 0.000 1.035 134 G CA 0.266 45.374 45.100 0.015 0.000 0.744 134 G HN -0.112 8.152 8.290 0.010 0.031 0.501 135 V N 0.151 120.084 119.914 0.032 0.000 4.308 135 V HA 0.030 4.175 4.120 0.041 0.000 0.265 135 V C -1.064 175.076 176.094 0.077 0.000 0.981 135 V CA -0.527 61.804 62.300 0.052 0.000 0.740 135 V CB 0.737 32.596 31.823 0.061 0.000 1.144 135 V HN -0.581 7.625 8.190 0.027 0.000 0.363 136 S N -0.893 114.883 115.700 0.128 0.000 2.673 136 S HA 0.203 4.735 4.470 0.103 0.000 0.256 136 S C -0.414 174.312 174.600 0.210 0.000 1.141 136 S CA -0.428 57.857 58.200 0.142 0.000 1.109 136 S CB 0.626 63.906 63.200 0.133 0.000 1.101 136 S HN -0.025 8.384 8.310 0.164 0.000 0.471 137 I N -1.081 119.583 120.570 0.156 0.000 2.928 137 I HA -0.122 4.148 4.170 0.167 0.000 0.266 137 I C 0.439 176.631 176.117 0.125 0.000 1.234 137 I CA 1.744 63.148 61.300 0.175 0.000 1.483 137 I CB 0.319 38.419 38.000 0.167 0.000 1.097 137 I HN 0.216 8.496 8.210 0.117 0.000 0.455 138 T N 3.771 118.381 114.554 0.093 0.000 2.665 138 T HA -0.247 4.119 4.350 0.027 0.000 0.268 138 T C -0.084 174.639 174.700 0.038 0.000 1.035 138 T CA 6.940 69.070 62.100 0.052 0.000 1.151 138 T CB -2.185 66.719 68.868 0.060 0.000 0.862 138 T HN -0.019 8.229 8.240 0.103 0.054 0.438 139 P HA -0.120 4.361 4.420 0.102 0.000 0.217 139 P C 0.826 178.136 177.300 0.016 0.000 1.150 139 P CA 2.970 66.151 63.100 0.135 0.000 0.832 139 P CB -0.530 31.343 31.700 0.287 0.000 0.787 140 F N -0.328 119.357 119.950 -0.443 0.000 2.163 140 F HA -0.137 4.092 4.527 -0.815 -0.192 0.297 140 F C 1.374 176.982 175.800 -0.319 0.000 1.094 140 F CA 1.767 59.238 58.000 -0.882 0.000 1.290 140 F CB -0.223 37.744 39.000 -1.722 0.000 1.017 140 F HN -0.959 7.194 8.300 -0.090 0.094 0.483 141 L N 1.310 122.181 121.223 -0.587 0.000 2.042 141 L HA -0.550 3.370 4.340 -0.699 0.000 0.210 141 L C 1.619 178.380 176.870 -0.182 0.000 1.076 141 L CA 3.956 58.535 54.840 -0.435 0.000 0.749 141 L CB -0.112 41.875 42.059 -0.120 0.000 0.893 141 L HN 1.060 8.947 8.230 -0.218 0.213 0.432 142 K N -1.249 119.089 120.400 -0.103 0.000 2.074 142 K HA -0.393 3.972 4.320 0.075 0.000 0.209 142 K C 2.331 178.917 176.600 -0.022 0.000 1.048 142 K CA 3.306 59.595 56.287 0.003 0.000 0.926 142 K CB -0.525 31.989 32.500 0.023 0.000 0.713 142 K HN 0.490 8.476 8.250 -0.102 0.202 0.444 143 E N -1.710 118.420 120.200 -0.117 0.000 2.028 143 E HA -0.289 4.039 4.350 -0.037 0.000 0.190 143 E C 2.263 178.783 176.600 -0.133 0.000 0.984 143 E CA 3.060 59.402 56.400 -0.096 0.000 0.800 143 E CB 0.021 29.687 29.700 -0.056 0.000 0.758 143 E HN -0.765 7.363 8.360 -0.185 0.121 0.448 144 I N -3.799 116.606 120.570 -0.274 0.000 2.361 144 I HA -0.410 3.666 4.170 -0.157 0.000 0.251 144 I C 2.078 178.260 176.117 0.109 0.000 1.133 144 I CA 3.124 64.362 61.300 -0.104 0.000 1.413 144 I CB -1.173 36.724 38.000 -0.171 0.000 1.073 144 I HN 0.222 8.089 8.210 -0.572 0.000 0.424 145 G N -0.630 108.246 108.800 0.126 0.000 2.470 145 G HA2 -0.365 3.724 3.960 0.215 0.000 0.220 145 G HA3 -0.365 4.086 3.960 0.518 -0.180 0.220 145 G C 0.886 175.918 174.900 0.221 0.000 1.121 145 G CA 1.844 47.151 45.100 0.345 0.000 0.766 145 G HN 0.691 8.813 8.290 0.059 0.203 0.553 146 E N 2.287 122.502 120.200 0.026 0.000 2.006 146 E HA -0.279 3.945 4.350 -0.210 0.000 0.192 146 E C 1.929 178.497 176.600 -0.053 0.000 0.993 146 E CA 2.151 58.492 56.400 -0.099 0.000 0.808 146 E CB -0.746 28.913 29.700 -0.068 0.000 0.764 146 E HN -0.232 7.955 8.360 0.026 0.188 0.449 147 A N -0.930 121.883 122.820 -0.012 0.000 1.917 147 A HA -0.276 4.095 4.320 0.085 0.000 0.219 147 A C 2.208 180.056 177.584 0.441 0.000 1.182 147 A CA 3.097 55.184 52.037 0.084 0.000 0.633 147 A CB -0.902 17.837 19.000 -0.435 0.000 0.819 147 A HN -0.396 7.721 8.150 -0.055 0.000 0.448 148 A N -4.163 118.889 122.820 0.387 0.000 2.121 148 A HA -0.334 4.191 4.320 0.341 0.000 0.218 148 A C 0.845 178.550 177.584 0.201 0.000 1.154 148 A CA 2.511 54.753 52.037 0.342 0.000 0.679 148 A CB -0.488 18.631 19.000 0.198 0.000 0.795 148 A HN 0.702 8.802 8.150 0.259 0.205 0.458 149 Q N -1.255 118.482 119.800 -0.104 0.000 2.200 149 Q HA -0.173 3.908 4.340 -0.430 0.000 0.197 149 Q C 2.000 177.886 176.000 -0.189 0.000 0.953 149 Q CA 2.463 57.989 55.803 -0.462 0.000 0.851 149 Q CB 0.599 28.754 28.738 -0.972 0.000 0.938 149 Q HN 0.195 8.131 8.270 -0.082 0.284 0.488 150 N N -0.878 117.758 118.700 -0.108 0.000 2.331 150 N HA -0.235 4.465 4.740 -0.068 0.000 0.180 150 N C 1.207 176.723 175.510 0.009 0.000 1.019 150 N CA 2.314 55.340 53.050 -0.040 0.000 0.881 150 N CB 0.158 38.635 38.487 -0.016 0.000 0.972 150 N HN 0.346 8.539 8.380 -0.105 0.124 0.435 151 A N -3.063 119.789 122.820 0.054 0.000 2.119 151 A HA -0.013 4.289 4.320 -0.030 0.000 0.216 151 A C -0.476 177.062 177.584 -0.077 0.000 1.152 151 A CA 0.650 52.663 52.037 -0.040 0.000 0.708 151 A CB 0.595 19.470 19.000 -0.208 0.000 0.805 151 A HN 0.084 8.167 8.150 0.109 0.132 0.460 152 G N -3.743 105.032 108.800 -0.040 0.000 2.138 152 G HA2 -0.194 3.754 3.960 -0.020 0.000 0.193 152 G HA3 -0.194 3.751 3.960 -0.025 0.000 0.193 152 G C -1.299 173.597 174.900 -0.006 0.000 0.998 152 G CA -0.121 44.964 45.100 -0.025 0.000 0.668 152 G HN -0.628 7.482 8.290 -0.029 0.163 0.516 153 L N -4.599 116.634 121.223 0.016 0.000 2.408 153 L HA 0.661 5.012 4.340 0.017 0.000 0.257 153 L C -2.734 174.232 176.870 0.160 0.000 1.053 153 L CA -3.106 51.755 54.840 0.034 0.000 0.922 153 L CB 0.046 42.085 42.059 -0.033 0.000 1.261 153 L HN -0.656 7.587 8.230 0.021 0.000 0.458 154 P HA 0.246 5.159 4.420 0.822 0.000 0.287 154 P C -0.756 176.572 177.300 0.047 0.000 1.292 154 P CA -1.213 62.095 63.100 0.347 0.000 0.879 154 P CB 1.997 33.865 31.700 0.279 0.000 1.214 155 G N -2.591 106.179 108.800 -0.049 0.000 3.845 155 G HA2 -0.101 3.830 3.960 -0.048 0.000 0.198 155 G HA3 -0.101 3.845 3.960 -0.149 -0.076 0.198 155 G C -1.328 173.471 174.900 -0.168 0.000 0.890 155 G CA 0.757 45.786 45.100 -0.117 0.000 0.885 155 G HN -0.200 8.101 8.290 0.018 0.000 0.407 156 E N 0.525 120.523 120.200 -0.338 0.000 2.367 156 E HA 0.514 4.781 4.350 -0.139 0.000 0.273 156 E C -1.849 174.611 176.600 -0.233 0.000 0.903 156 E CA -1.377 54.870 56.400 -0.255 0.000 0.764 156 E CB 4.262 33.794 29.700 -0.281 0.000 1.252 156 E HN 0.433 8.326 8.360 -0.618 0.096 0.446 157 I N 0.284 120.807 120.570 -0.078 0.000 2.800 157 I HA 0.529 4.835 4.170 0.040 -0.112 0.294 157 I C -2.052 174.076 176.117 0.017 0.000 1.538 157 I CA -0.722 60.593 61.300 0.024 0.000 1.010 157 I CB 3.557 41.626 38.000 0.116 0.000 1.381 157 I HN 0.347 8.518 8.210 -0.066 0.000 0.462 158 K N 4.252 124.671 120.400 0.033 0.000 1.707 158 K HA 0.287 4.618 4.320 0.017 0.000 0.288 158 K C -1.450 175.168 176.600 0.031 0.000 0.837 158 K CA -0.771 55.530 56.287 0.022 0.000 0.495 158 K CB 2.757 35.264 32.500 0.012 0.000 2.907 158 K HN 0.752 8.912 8.250 0.054 0.122 1.026 159 N N 1.724 120.440 118.700 0.027 0.000 2.598 159 N HA -0.198 4.557 4.740 0.025 0.000 0.300 159 N C 0.164 175.695 175.510 0.035 0.000 1.224 159 N CA 0.824 53.891 53.050 0.028 0.000 1.125 159 N CB -1.206 37.297 38.487 0.026 0.000 1.468 159 N HN 0.197 8.591 8.380 0.023 0.000 0.504 160 G N 1.900 110.723 108.800 0.038 0.000 2.198 160 G HA2 -0.311 3.672 3.960 0.038 0.000 0.260 160 G HA3 -0.311 3.671 3.960 0.036 0.000 0.260 160 G C -1.124 173.810 174.900 0.057 0.000 1.025 160 G CA 0.225 45.350 45.100 0.041 0.000 0.769 160 G HN 0.237 8.519 8.290 0.036 0.030 0.507 161 V N -0.451 119.504 119.914 0.069 0.000 2.823 161 V HA 0.311 4.488 4.120 0.094 0.000 0.312 161 V C -2.608 173.574 176.094 0.146 0.000 1.072 161 V CA -1.530 60.823 62.300 0.089 0.000 0.937 161 V CB 3.153 35.008 31.823 0.052 0.000 1.013 161 V HN -0.981 7.101 8.190 0.062 0.145 0.430 162 F N 6.238 126.160 119.950 -0.047 0.000 2.643 162 F HA 0.716 5.345 4.527 -0.056 -0.136 0.314 162 F C -2.484 173.248 175.800 -0.113 0.000 1.096 162 F CA -2.023 55.935 58.000 -0.070 0.000 0.953 162 F CB 3.876 42.831 39.000 -0.074 0.000 1.345 162 F HN 0.149 8.588 8.300 0.231 0.000 0.468 163 T N 3.309 116.879 114.554 -1.641 0.000 2.923 163 T HA 0.510 4.118 4.350 -1.236 0.000 0.311 163 T C -2.636 171.094 174.700 -1.617 0.000 1.183 163 T CA -2.349 58.919 62.100 -1.386 0.000 1.020 163 T CB 2.795 71.337 68.868 -0.543 0.000 1.165 163 T HN 0.996 8.120 8.240 -1.652 0.124 0.482 164 P HA 0.277 4.612 4.420 -0.346 -0.122 0.272 164 P C 0.528 177.621 177.300 -0.344 0.000 1.223 164 P CA -0.504 62.273 63.100 -0.538 0.000 0.784 164 P CB 1.091 32.555 31.700 -0.393 0.000 0.923 165 G N 0.786 109.473 108.800 -0.188 0.000 2.587 165 G HA2 -0.335 3.544 3.960 -0.135 0.000 0.217 165 G HA3 -0.335 3.584 3.960 -0.083 -0.009 0.217 165 G C 1.051 175.889 174.900 -0.104 0.000 1.240 165 G CA 1.788 46.814 45.100 -0.124 0.000 0.794 165 G HN 0.147 8.292 8.290 -0.127 0.069 0.580 166 G N 1.441 110.191 108.800 -0.083 0.000 3.353 166 G HA2 -0.056 3.861 3.960 -0.071 0.000 0.247 166 G HA3 -0.056 3.855 3.960 -0.081 0.000 0.247 166 G C -0.930 173.949 174.900 -0.035 0.000 1.025 166 G CA -1.167 43.890 45.100 -0.071 0.000 1.863 166 G HN 0.169 8.413 8.290 -0.078 0.000 0.635 167 A N 2.175 124.984 122.820 -0.018 0.000 2.728 167 A HA 0.301 4.767 4.320 0.244 0.000 0.258 167 A C -0.489 177.138 177.584 0.073 0.000 1.454 167 A CA -1.017 51.093 52.037 0.123 0.000 1.146 167 A CB -1.029 18.050 19.000 0.133 0.000 0.985 167 A HN 0.111 8.136 8.150 -0.061 0.089 0.603 168 G N -0.435 108.370 108.800 0.008 0.000 2.928 168 G HA2 -0.024 3.929 3.960 -0.012 0.000 0.163 168 G HA3 -0.024 3.910 3.960 -0.043 0.000 0.163 168 G C -1.748 173.137 174.900 -0.024 0.000 1.573 168 G CA -0.768 44.320 45.100 -0.020 0.000 1.084 168 G HN -0.444 7.725 8.290 -0.013 0.113 0.569 169 A N -0.339 122.456 122.820 -0.042 0.000 3.003 169 A HA 0.191 4.495 4.320 -0.026 0.000 0.301 169 A C -1.320 176.228 177.584 -0.060 0.000 1.280 169 A CA -1.213 50.802 52.037 -0.036 0.000 0.973 169 A CB -0.255 18.733 19.000 -0.020 0.000 1.110 169 A HN 0.078 8.198 8.150 -0.051 0.000 0.590 170 N N -1.799 116.840 118.700 -0.101 0.000 3.996 170 N HA -0.259 4.333 4.740 -0.247 0.000 0.296 170 N C -1.634 173.663 175.510 -0.355 0.000 2.150 170 N CA 0.531 53.461 53.050 -0.201 0.000 2.698 170 N CB -0.214 38.237 38.487 -0.061 0.000 0.443 170 N HN -0.084 8.171 8.380 -0.085 0.074 0.615 171 P HA 0.022 4.223 4.420 -0.364 0.000 0.221 171 P C -0.307 176.666 177.300 -0.545 0.000 1.150 171 P CA 2.086 64.788 63.100 -0.664 0.000 0.800 171 P CB 0.183 31.376 31.700 -0.846 0.000 0.787 172 F N -5.266 114.681 119.950 -0.005 0.000 2.343 172 F HA 0.081 4.620 4.527 0.020 0.000 0.286 172 F C 1.684 177.488 175.800 0.007 0.000 1.057 172 F CA 1.686 59.692 58.000 0.010 0.000 1.365 172 F CB -0.715 38.296 39.000 0.019 0.000 1.114 172 F HN -0.416 7.212 8.300 -1.428 -0.186 0.545 173 V N 0.286 120.291 119.914 0.151 0.000 2.407 173 V HA -0.436 3.737 4.120 0.088 0.000 0.248 173 V C 1.947 178.066 176.094 0.040 0.000 1.055 173 V CA 4.489 66.840 62.300 0.084 0.000 1.049 173 V CB -0.665 31.202 31.823 0.073 0.000 0.662 173 V HN 0.625 9.446 8.190 0.138 -0.548 0.455 174 V N 1.185 121.100 119.914 0.001 0.000 2.220 174 V HA -0.315 3.817 4.120 0.020 0.000 0.250 174 V C -0.641 175.467 176.094 0.024 0.000 1.056 174 V CA 6.792 69.095 62.300 0.004 0.000 1.016 174 V CB -2.934 28.869 31.823 -0.034 0.000 0.639 174 V HN -0.125 8.039 8.190 -0.043 0.000 0.446 175 P HA -0.058 4.379 4.420 0.028 0.000 0.224 175 P C 1.556 178.881 177.300 0.041 0.000 1.157 175 P CA 2.596 65.716 63.100 0.034 0.000 0.799 175 P CB -0.432 31.294 31.700 0.043 0.000 0.809 176 L N -0.381 120.867 121.223 0.041 0.000 2.027 176 L HA -0.258 4.064 4.340 -0.030 0.000 0.206 176 L C 1.604 178.480 176.870 0.010 0.000 1.074 176 L CA 3.617 58.458 54.840 0.002 0.000 0.745 176 L CB 0.104 42.174 42.059 0.019 0.000 0.898 176 L HN -0.181 7.966 8.230 0.053 0.115 0.433 177 I N -1.792 118.809 120.570 0.050 0.000 2.439 177 I HA -0.336 3.932 4.170 0.164 0.000 0.251 177 I C 1.971 178.119 176.117 0.053 0.000 1.139 177 I CA 1.431 62.804 61.300 0.122 0.000 1.438 177 I CB -1.437 36.661 38.000 0.164 0.000 1.085 177 I HN 0.750 8.855 8.210 0.050 0.135 0.427 178 A N 1.045 123.886 122.820 0.035 0.000 1.930 178 A HA -0.302 4.015 4.320 -0.004 0.000 0.217 178 A C 2.078 179.637 177.584 -0.042 0.000 1.175 178 A CA 3.728 55.764 52.037 -0.002 0.000 0.627 178 A CB -1.091 17.918 19.000 0.015 0.000 0.815 178 A HN 0.631 8.602 8.150 0.044 0.206 0.443 179 S N 0.396 116.112 115.700 0.027 0.000 2.343 179 S HA -0.393 4.102 4.470 0.042 0.000 0.219 179 S C 2.009 176.642 174.600 0.054 0.000 1.033 179 S CA 4.249 62.515 58.200 0.109 0.000 1.014 179 S CB -0.477 62.893 63.200 0.283 0.000 0.915 179 S HN 0.324 8.530 8.310 0.046 0.131 0.435 180 A N -0.165 122.744 122.820 0.148 0.000 2.070 180 A HA -0.204 4.211 4.320 0.158 0.000 0.220 180 A C 2.542 179.367 177.584 -1.267 0.000 1.159 180 A CA 2.826 54.777 52.037 -0.143 0.000 0.656 180 A CB -0.993 18.050 19.000 0.071 0.000 0.800 180 A HN -0.264 8.003 8.150 0.195 0.000 0.453 181 S N -0.774 114.302 115.700 -1.041 0.000 2.414 181 S HA -0.204 3.459 4.470 -1.344 0.000 0.227 181 S C 1.189 175.559 174.600 -0.383 0.000 1.022 181 S CA 4.204 61.911 58.200 -0.822 0.000 0.958 181 S CB 0.188 63.258 63.200 -0.217 0.000 0.797 181 S HN -0.023 7.717 8.310 -0.544 0.244 0.493 182 I N 0.314 120.707 120.570 -0.296 0.000 2.584 182 I HA -0.306 3.778 4.170 -0.144 0.000 0.255 182 I C 1.102 177.056 176.117 -0.272 0.000 1.145 182 I CA 2.485 63.666 61.300 -0.198 0.000 1.462 182 I CB 0.601 38.520 38.000 -0.134 0.000 1.102 182 I HN -0.203 7.705 8.210 -0.292 0.126 0.433 183 K N 0.607 120.768 120.400 -0.399 0.000 2.044 183 K HA -0.139 3.856 4.320 -0.542 0.000 0.204 183 K C 0.428 176.602 176.600 -0.711 0.000 1.045 183 K CA 2.281 58.190 56.287 -0.631 0.000 0.951 183 K CB 1.432 33.366 32.500 -0.943 0.000 0.738 183 K HN 0.146 7.958 8.250 -0.386 0.207 0.443 184 Y N -0.092 119.965 120.300 -0.405 0.000 2.880 184 Y HA 0.320 4.839 4.550 -0.051 0.000 0.329 184 Y C -1.761 174.159 175.900 0.033 0.000 1.156 184 Y CA -2.816 55.206 58.100 -0.129 0.000 1.348 184 Y CB -0.801 37.665 38.460 0.011 0.000 1.280 184 Y HN -0.013 7.823 8.280 -0.500 0.144 0.516 185 P HA -0.120 4.404 4.420 0.174 0.000 0.217 185 P C 0.803 178.297 177.300 0.323 0.000 1.151 185 P CA 2.164 65.378 63.100 0.190 0.000 0.828 185 P CB 0.663 32.422 31.700 0.098 0.000 0.788 186 H N -0.315 118.899 119.070 0.240 0.000 2.319 186 H HA -0.290 4.370 4.556 0.174 0.000 0.297 186 H C 1.429 176.940 175.328 0.304 0.000 1.097 186 H CA 3.828 60.019 56.048 0.238 0.000 1.285 186 H CB -0.441 29.461 29.762 0.233 0.000 1.368 186 H HN 0.234 8.750 8.280 0.407 0.008 0.495 187 M N -3.946 115.971 119.600 0.527 0.000 2.388 187 M HA -0.100 4.555 4.480 0.292 0.000 0.265 187 M C 1.213 177.807 176.300 0.490 0.000 1.088 187 M CA 0.866 56.472 55.300 0.511 0.000 1.134 187 M CB -0.458 32.558 32.600 0.693 0.000 1.384 187 M HN -0.108 8.599 8.290 0.695 0.000 0.447 188 F N -3.086 117.065 119.950 0.335 0.000 2.727 188 F HA 0.085 4.855 4.527 0.406 0.000 0.302 188 F C 1.622 177.518 175.800 0.161 0.000 1.097 188 F CA 0.921 59.089 58.000 0.280 0.000 1.330 188 F CB 0.085 39.195 39.000 0.183 0.000 1.084 188 F HN -0.567 8.154 8.300 0.892 0.115 0.578 189 I N -0.574 120.148 120.570 0.253 0.000 2.145 189 I HA -0.491 3.770 4.170 0.152 0.000 0.244 189 I C -0.001 176.176 176.117 0.099 0.000 1.075 189 I CA 2.908 64.291 61.300 0.138 0.000 1.332 189 I CB -0.014 38.019 38.000 0.054 0.000 1.033 189 I HN -0.417 7.898 8.210 0.268 0.056 0.410 190 N N -2.312 116.415 118.700 0.045 0.000 2.497 190 N HA -0.017 4.743 4.740 0.033 0.000 0.268 190 N C 1.351 176.860 175.510 -0.002 0.000 1.171 190 N CA 0.342 53.391 53.050 -0.001 0.000 0.948 190 N CB 0.610 39.046 38.487 -0.084 0.000 1.069 190 N HN -0.796 7.760 8.380 0.028 -0.159 0.460 191 H N 5.546 124.632 119.070 0.026 0.000 2.422 191 H HA -0.325 4.263 4.556 0.055 0.000 0.298 191 H C 0.053 175.387 175.328 0.010 0.000 1.098 191 H CA 3.603 59.669 56.048 0.031 0.000 1.315 191 H CB 0.325 30.101 29.762 0.022 0.000 1.382 191 H HN 0.547 8.928 8.280 0.167 0.000 0.523 192 N N -3.546 114.632 118.700 -0.871 0.000 2.313 192 N HA -0.020 4.433 4.740 -0.479 0.000 0.207 192 N C 0.294 175.612 175.510 -0.320 0.000 1.141 192 N CA 0.453 53.130 53.050 -0.621 0.000 0.830 192 N CB -0.108 37.971 38.487 -0.680 0.000 1.008 192 N HN 0.002 7.870 8.380 -0.813 0.024 0.481 193 Q N -1.276 118.375 119.800 -0.249 0.000 2.462 193 Q HA 0.040 4.134 4.340 -0.411 0.000 0.224 193 Q C 1.510 177.344 176.000 -0.276 0.000 0.911 193 Q CA 2.442 58.053 55.803 -0.321 0.000 0.925 193 Q CB 1.730 30.321 28.738 -0.245 0.000 1.063 193 Q HN 0.005 7.972 8.270 -0.193 0.188 0.572 194 Q N -0.011 119.748 119.800 -0.067 0.000 2.230 194 Q HA -0.193 4.117 4.340 -0.051 0.000 0.202 194 Q C 1.872 177.935 176.000 0.104 0.000 0.963 194 Q CA 2.985 58.825 55.803 0.061 0.000 0.866 194 Q CB -0.812 28.126 28.738 0.333 0.000 0.931 194 Q HN -0.563 7.695 8.270 -0.020 0.000 0.452 195 V N 1.036 120.972 119.914 0.036 0.000 2.358 195 V HA -0.377 3.779 4.120 0.061 0.000 0.246 195 V C 1.874 177.958 176.094 -0.017 0.000 1.047 195 V CA 3.483 65.799 62.300 0.028 0.000 1.035 195 V CB -0.250 31.587 31.823 0.022 0.000 0.658 195 V HN -0.211 7.960 8.190 0.004 0.021 0.452 196 S N -1.200 114.447 115.700 -0.090 0.000 2.428 196 S HA -0.302 4.131 4.470 -0.062 0.000 0.230 196 S C 1.571 176.111 174.600 -0.100 0.000 1.014 196 S CA 3.050 61.184 58.200 -0.111 0.000 0.957 196 S CB -0.291 62.793 63.200 -0.193 0.000 0.784 196 S HN -0.365 7.866 8.310 -0.132 0.000 0.499 197 F N 1.533 121.376 119.950 -0.178 0.000 2.126 197 F HA -0.369 4.056 4.527 -0.170 0.000 0.299 197 F C 1.276 176.759 175.800 -0.529 0.000 1.096 197 F CA 2.823 60.632 58.000 -0.319 0.000 1.255 197 F CB -0.041 38.713 39.000 -0.410 0.000 0.997 197 F HN 0.027 8.048 8.300 -0.103 0.217 0.479 198 K N -2.631 117.753 120.400 -0.027 0.000 2.365 198 K HA -0.284 3.972 4.320 -0.106 0.000 0.199 198 K C 1.264 177.804 176.600 -0.101 0.000 1.045 198 K CA 2.600 58.844 56.287 -0.072 0.000 0.962 198 K CB -0.692 31.823 32.500 0.025 0.000 0.759 198 K HN -0.288 8.003 8.250 0.068 0.000 0.469 199 A N 1.213 123.983 122.820 -0.084 0.000 1.855 199 A HA -0.172 4.154 4.320 0.010 0.000 0.215 199 A C 1.846 179.450 177.584 0.033 0.000 1.191 199 A CA 2.706 54.739 52.037 -0.007 0.000 0.613 199 A CB -0.106 18.906 19.000 0.019 0.000 0.829 199 A HN -0.314 7.596 8.150 -0.080 0.191 0.442 200 Y N -4.581 115.758 120.300 0.065 0.000 2.544 200 Y HA -0.257 4.326 4.550 0.055 0.000 0.286 200 Y C 0.743 176.699 175.900 0.094 0.000 1.141 200 Y CA -0.588 57.553 58.100 0.067 0.000 1.299 200 Y CB -0.964 37.526 38.460 0.051 0.000 1.030 200 Y HN -0.733 7.523 8.280 -0.039 0.000 0.543 201 A N 0.719 123.293 122.820 -0.410 0.000 1.968 201 A HA -0.350 3.903 4.320 -0.112 0.000 0.217 201 A C 1.149 178.737 177.584 0.008 0.000 1.169 201 A CA 2.684 54.599 52.037 -0.203 0.000 0.638 201 A CB -0.788 18.058 19.000 -0.255 0.000 0.812 201 A HN -0.449 7.285 8.150 -0.558 0.081 0.446 202 E N -1.670 118.549 120.200 0.032 0.000 2.152 202 E HA -0.259 4.174 4.350 0.139 0.000 0.192 202 E C 1.924 178.597 176.600 0.122 0.000 0.983 202 E CA 2.558 59.020 56.400 0.104 0.000 0.818 202 E CB -0.157 29.601 29.700 0.096 0.000 0.758 202 E HN -0.187 8.073 8.360 -0.010 0.094 0.467 203 K N -2.181 118.293 120.400 0.122 0.000 2.211 203 K HA -0.209 4.186 4.320 0.125 0.000 0.203 203 K C 1.086 177.760 176.600 0.124 0.000 1.050 203 K CA 2.283 58.648 56.287 0.131 0.000 0.945 203 K CB -0.212 32.377 32.500 0.150 0.000 0.732 203 K HN -0.770 7.434 8.250 0.116 0.116 0.451 204 I N -7.749 112.898 120.570 0.128 0.000 2.339 204 I HA -0.046 4.181 4.170 0.095 0.000 0.245 204 I C 1.708 177.862 176.117 0.061 0.000 1.096 204 I CA 2.159 63.520 61.300 0.100 0.000 1.408 204 I CB 0.545 38.616 38.000 0.119 0.000 1.092 204 I HN -0.798 7.367 8.210 0.138 0.127 0.423 205 V N -0.450 119.497 119.914 0.056 0.000 2.546 205 V HA -0.586 3.504 4.120 -0.052 0.000 0.254 205 V C 1.316 177.416 176.094 0.009 0.000 1.076 205 V CA 3.602 65.898 62.300 -0.006 0.000 1.087 205 V CB -0.752 31.076 31.823 0.009 0.000 0.674 205 V HN -0.622 7.616 8.190 0.079 0.000 0.470 206 M N 1.137 120.787 119.600 0.083 0.000 2.435 206 M HA -0.401 4.195 4.480 0.192 0.000 0.262 206 M C 0.690 177.043 176.300 0.088 0.000 1.065 206 M CA 3.388 58.766 55.300 0.130 0.000 1.076 206 M CB -0.428 32.256 32.600 0.140 0.000 1.403 206 M HN -0.431 7.887 8.290 0.098 0.031 0.454 207 K N -2.217 118.209 120.400 0.043 0.000 2.211 207 K HA -0.102 4.238 4.320 0.034 0.000 0.201 207 K C 1.483 178.066 176.600 -0.029 0.000 1.052 207 K CA 2.268 58.567 56.287 0.019 0.000 0.973 207 K CB -0.536 31.977 32.500 0.021 0.000 0.766 207 K HN 0.588 8.666 8.250 0.039 0.196 0.466 208 E N 0.039 120.202 120.200 -0.062 0.000 2.075 208 E HA -0.141 4.146 4.350 -0.105 0.000 0.190 208 E C 1.603 178.075 176.600 -0.213 0.000 0.969 208 E CA 1.621 57.946 56.400 -0.125 0.000 0.815 208 E CB 0.746 30.365 29.700 -0.136 0.000 0.776 208 E HN -0.341 7.867 8.360 -0.044 0.125 0.457 209 V N -6.216 113.554 119.914 -0.239 0.000 2.548 209 V HA -0.297 3.496 4.120 -0.544 0.000 0.249 209 V C 1.800 177.471 176.094 -0.705 0.000 1.055 209 V CA 3.212 65.246 62.300 -0.442 0.000 1.065 209 V CB -0.340 31.387 31.823 -0.159 0.000 0.681 209 V HN 0.766 8.722 8.190 -0.159 0.139 0.462 210 T N 2.707 117.156 114.554 -0.175 0.000 2.620 210 T HA -0.257 4.417 4.350 0.541 0.000 0.267 210 T C -0.114 174.470 174.700 -0.194 0.000 1.044 210 T CA 6.314 68.439 62.100 0.041 0.000 1.161 210 T CB -2.421 66.500 68.868 0.088 0.000 0.862 210 T HN -0.342 7.778 8.240 -0.035 0.099 0.438 211 P HA -0.088 4.274 4.420 -0.096 0.000 0.220 211 P C 1.081 178.212 177.300 -0.282 0.000 1.148 211 P CA 2.378 65.366 63.100 -0.186 0.000 0.803 211 P CB -0.631 30.983 31.700 -0.143 0.000 0.782 212 L N -3.022 117.866 121.223 -0.559 0.000 2.376 212 L HA -0.162 4.026 4.340 -0.254 0.000 0.219 212 L C 0.802 177.465 176.870 -0.345 0.000 1.133 212 L CA 2.006 56.554 54.840 -0.486 0.000 0.816 212 L CB -1.157 40.530 42.059 -0.619 0.000 0.933 212 L HN 0.137 7.768 8.230 -0.758 0.144 0.449 213 F N -5.922 114.015 119.950 -0.022 0.000 2.765 213 F HA 0.083 4.594 4.527 -0.027 0.000 0.302 213 F C 0.424 176.219 175.800 -0.008 0.000 1.111 213 F CA -0.666 57.321 58.000 -0.020 0.000 1.359 213 F CB -1.057 37.931 39.000 -0.021 0.000 1.097 213 F HN -0.089 7.559 8.300 -0.795 0.175 0.577 214 N N -0.245 118.502 118.700 0.079 0.000 2.387 214 N HA -0.051 4.736 4.740 0.078 0.000 0.176 214 N C 1.116 176.647 175.510 0.035 0.000 1.022 214 N CA 1.596 54.678 53.050 0.054 0.000 0.883 214 N CB 0.958 39.454 38.487 0.015 0.000 1.019 214 N HN -0.305 7.858 8.380 -0.019 0.205 0.435 215 K N -0.570 119.840 120.400 0.015 0.000 2.706 215 K HA 0.031 4.357 4.320 0.010 0.000 0.217 215 K C -0.467 176.149 176.600 0.028 0.000 1.019 215 K CA -0.235 56.059 56.287 0.012 0.000 1.181 215 K CB -1.569 30.928 32.500 -0.005 0.000 0.940 215 K HN -0.462 7.784 8.250 -0.005 0.000 0.491 216 G N -0.069 108.757 108.800 0.044 0.000 2.529 216 G HA2 -0.012 3.967 3.960 0.032 0.000 0.238 216 G HA3 -0.012 3.978 3.960 0.049 0.000 0.238 216 G C -1.778 173.151 174.900 0.049 0.000 1.207 216 G CA 0.484 45.611 45.100 0.044 0.000 0.928 216 G HN -0.793 7.407 8.290 0.053 0.122 0.495 217 T N -1.789 112.793 114.554 0.046 0.000 3.293 217 T HA 0.106 4.480 4.350 0.041 0.000 0.276 217 T C -0.363 174.358 174.700 0.036 0.000 1.003 217 T CA -0.549 61.573 62.100 0.038 0.000 0.916 217 T CB 0.249 69.131 68.868 0.024 0.000 1.134 217 T HN -0.070 8.195 8.240 0.042 0.000 0.530 218 M N 2.404 122.039 119.600 0.059 0.000 2.255 218 M HA 0.197 4.658 4.480 -0.032 0.000 0.336 218 M C -1.884 174.404 176.300 -0.019 0.000 1.135 218 M CA -1.643 53.666 55.300 0.015 0.000 1.145 218 M CB 1.393 34.066 32.600 0.123 0.000 1.473 218 M HN -0.344 7.923 8.290 0.090 0.077 0.462 219 P HA 0.079 4.656 4.420 0.002 -0.155 0.276 219 P C -1.122 176.022 177.300 -0.259 0.000 1.244 219 P CA -0.772 62.275 63.100 -0.089 0.000 0.801 219 P CB 0.842 32.571 31.700 0.048 0.000 1.006 220 T N -3.153 111.366 114.554 -0.059 0.000 2.816 220 T HA 0.266 4.726 4.350 0.183 0.000 0.282 220 T C 0.362 175.011 174.700 -0.086 0.000 0.993 220 T CA -2.519 59.593 62.100 0.021 0.000 0.994 220 T CB -0.533 68.423 68.868 0.147 0.000 1.025 220 T HN 0.279 8.907 8.240 0.025 -0.373 0.529 221 P HA -0.174 4.252 4.420 0.010 0.000 0.216 221 P C 1.476 178.869 177.300 0.155 0.000 1.153 221 P CA 3.035 66.203 63.100 0.114 0.000 0.848 221 P CB 0.107 31.965 31.700 0.264 0.000 0.787 222 Q N -2.621 117.262 119.800 0.138 0.000 2.079 222 Q HA -0.383 4.023 4.340 0.110 0.000 0.200 222 Q C 2.136 178.193 176.000 0.095 0.000 0.974 222 Q CA 3.862 59.731 55.803 0.110 0.000 0.840 222 Q CB -0.266 28.529 28.738 0.095 0.000 0.898 222 Q HN 0.430 8.789 8.270 0.148 0.000 0.430 223 Q N -0.059 119.799 119.800 0.095 0.000 2.079 223 Q HA -0.261 4.111 4.340 0.054 0.000 0.200 223 Q C 1.957 178.010 176.000 0.088 0.000 0.974 223 Q CA 3.095 58.944 55.803 0.077 0.000 0.840 223 Q CB -0.486 28.297 28.738 0.074 0.000 0.898 223 Q HN -0.578 7.753 8.270 0.100 0.000 0.430 224 F N 1.760 121.680 119.950 -0.050 0.000 2.163 224 F HA -0.332 4.169 4.527 -0.042 0.000 0.297 224 F C 1.693 177.491 175.800 -0.004 0.000 1.094 224 F CA 3.465 61.433 58.000 -0.053 0.000 1.290 224 F CB 0.425 39.343 39.000 -0.137 0.000 1.017 224 F HN 0.436 8.753 8.300 0.219 0.114 0.483 225 Q N 0.310 120.217 119.800 0.179 0.000 2.061 225 Q HA -0.466 3.949 4.340 0.125 0.000 0.204 225 Q C 2.057 178.068 176.000 0.018 0.000 0.984 225 Q CA 4.011 59.879 55.803 0.108 0.000 0.846 225 Q CB -0.239 28.586 28.738 0.145 0.000 0.902 225 Q HN 0.903 9.179 8.270 0.246 0.142 0.421 226 L N -0.459 120.777 121.223 0.022 0.000 1.989 226 L HA -0.309 4.170 4.340 0.020 -0.128 0.211 226 L C 2.544 179.395 176.870 -0.031 0.000 1.071 226 L CA 3.611 58.455 54.840 0.007 0.000 0.749 226 L CB -0.099 41.971 42.059 0.018 0.000 0.890 226 L HN 0.384 8.530 8.230 0.049 0.114 0.431 227 T N -0.016 114.487 114.554 -0.084 0.000 2.803 227 T HA -0.444 3.866 4.350 -0.067 0.000 0.269 227 T C 1.681 176.288 174.700 -0.156 0.000 1.052 227 T CA 4.207 66.231 62.100 -0.127 0.000 1.136 227 T CB -0.391 68.360 68.868 -0.196 0.000 0.864 227 T HN -0.430 7.763 8.240 -0.079 0.000 0.467 228 I N 1.142 121.582 120.570 -0.218 0.000 2.296 228 I HA -0.428 3.657 4.170 -0.142 0.000 0.242 228 I C 1.697 177.858 176.117 0.072 0.000 1.087 228 I CA 3.093 64.316 61.300 -0.129 0.000 1.393 228 I CB 0.218 38.095 38.000 -0.204 0.000 1.093 228 I HN 0.135 7.969 8.210 -0.245 0.228 0.421 229 E N 1.298 121.528 120.200 0.050 0.000 2.130 229 E HA -0.553 3.848 4.350 0.084 0.000 0.196 229 E C 2.043 178.682 176.600 0.065 0.000 0.998 229 E CA 4.036 60.476 56.400 0.067 0.000 0.806 229 E CB -0.365 29.360 29.700 0.041 0.000 0.738 229 E HN 1.028 9.252 8.360 0.009 0.142 0.459 230 N N -0.946 117.784 118.700 0.051 0.000 2.348 230 N HA -0.248 4.518 4.740 0.042 0.000 0.185 230 N C 2.450 178.032 175.510 0.119 0.000 1.019 230 N CA 3.312 56.396 53.050 0.057 0.000 0.880 230 N CB 0.180 38.685 38.487 0.031 0.000 0.965 230 N HN 0.497 8.761 8.380 0.025 0.131 0.437 231 I N -3.231 117.463 120.570 0.207 0.000 3.462 231 I HA -0.042 4.348 4.170 0.367 0.000 0.290 231 I C 0.692 176.935 176.117 0.210 0.000 1.236 231 I CA 1.936 63.468 61.300 0.388 0.000 1.418 231 I CB -0.157 38.116 38.000 0.455 0.000 1.102 231 I HN 0.583 8.717 8.210 0.197 0.194 0.441 232 A N 2.082 124.916 122.820 0.024 0.000 1.898 232 A HA -0.146 3.266 4.320 -1.513 0.000 0.214 232 A C 1.847 179.291 177.584 -0.233 0.000 1.183 232 A CA 2.632 54.350 52.037 -0.532 0.000 0.622 232 A CB -0.175 18.721 19.000 -0.174 0.000 0.824 232 A HN -0.270 7.818 8.150 0.188 0.175 0.444 233 N N -2.141 116.520 118.700 -0.066 0.000 2.244 233 N HA -0.251 4.460 4.740 -0.049 0.000 0.183 233 N C 1.952 177.458 175.510 -0.006 0.000 1.016 233 N CA 3.611 56.642 53.050 -0.031 0.000 0.866 233 N CB 0.093 38.579 38.487 -0.002 0.000 0.980 233 N HN 0.784 9.019 8.380 -0.013 0.137 0.430 234 K N 0.559 120.991 120.400 0.054 0.000 2.062 234 K HA -0.260 4.063 4.320 0.005 0.000 0.205 234 K C 2.136 178.731 176.600 -0.008 0.000 1.051 234 K CA 3.053 59.373 56.287 0.056 0.000 0.941 234 K CB 0.076 32.672 32.500 0.159 0.000 0.719 234 K HN -0.596 7.581 8.250 0.086 0.124 0.440 235 Y N -3.463 116.745 120.300 -0.153 0.000 2.475 235 Y HA -0.169 4.321 4.550 -0.100 0.000 0.289 235 Y C 1.357 177.146 175.900 -0.185 0.000 1.121 235 Y CA 2.625 60.616 58.100 -0.181 0.000 1.257 235 Y CB 0.192 38.447 38.460 -0.342 0.000 1.026 235 Y HN -0.673 7.780 8.280 0.289 0.000 0.555 236 L N -1.926 119.267 121.223 -0.050 0.000 1.955 236 L HA -0.390 3.896 4.340 -0.089 0.000 0.213 236 L C 1.373 178.210 176.870 -0.055 0.000 1.072 236 L CA 2.892 57.688 54.840 -0.073 0.000 0.755 236 L CB 0.163 42.178 42.059 -0.073 0.000 0.888 236 L HN 0.169 8.202 8.230 -0.050 0.167 0.432 237 Q N -1.638 118.130 119.800 -0.053 0.000 1.856 237 Q HA -0.384 3.931 4.340 -0.042 0.000 0.228 237 Q C 0.664 176.629 176.000 -0.059 0.000 0.987 237 Q CA 2.525 58.298 55.803 -0.050 0.000 0.873 237 Q CB -0.201 28.509 28.738 -0.046 0.000 0.928 237 Q HN -0.266 7.974 8.270 -0.049 0.000 0.425 238 N N -0.283 118.370 118.700 -0.078 0.000 2.641 238 N HA -0.430 4.245 4.740 -0.108 0.000 0.267 238 N C 0.070 175.544 175.510 -0.060 0.000 1.087 238 N CA 0.900 53.897 53.050 -0.089 0.000 0.731 238 N CB -1.157 37.273 38.487 -0.095 0.000 0.886 238 N HN 0.011 8.341 8.380 -0.084 0.000 0.547 239 A N -0.249 122.540 122.820 -0.052 0.000 1.691 239 A HA -0.442 3.857 4.320 -0.036 0.000 0.227 239 A C -0.106 177.458 177.584 -0.033 0.000 0.423 239 A CA 2.117 54.131 52.037 -0.039 0.000 1.102 239 A CB -0.513 18.465 19.000 -0.037 0.000 1.455 239 A HN 0.587 8.704 8.150 -0.055 0.000 0.714 240 S N 0.000 115.680 115.700 -0.033 0.000 2.498 240 S HA 0.000 4.453 4.470 -0.028 0.000 0.327 240 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 240 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 240 S HN 0.000 8.197 8.310 -0.037 0.091 0.517