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 2bvb_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTEIHGDSTK ATLEEGQQLT LTFISTKLDV AVGScHSLVA NFLDGFLKFQ DATA SEQUENCE TGSNSAFDVV EVEEPAGPAV LTIGLGHKGR LAVVLDYTRL NAALGSAAYV DATA SEQUENCE VEDSGcSSSE EVSFQGVGSG ATLVVTTLGE SPTAVSA 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 K HA 0.000 4.326 4.320 0.009 0.000 0.191 1 K C 0.000 176.600 176.600 0.001 0.000 0.988 1 K CA 0.000 56.291 56.287 0.006 0.000 0.838 1 K CB 0.000 32.503 32.500 0.004 0.000 1.064 2 T N 7.692 122.248 114.554 0.003 0.000 2.749 2 T HA 0.155 4.497 4.350 -0.013 0.000 0.287 2 T C -1.461 173.222 174.700 -0.028 0.000 0.970 2 T CA 0.173 62.270 62.100 -0.006 0.000 0.980 2 T CB 0.731 69.606 68.868 0.013 0.000 0.924 2 T HN 0.183 8.431 8.240 0.013 0.000 0.456 3 E N 6.718 126.875 120.200 -0.071 0.000 2.246 3 E HA 0.244 4.532 4.350 -0.104 0.000 0.266 3 E C -1.826 174.624 176.600 -0.249 0.000 0.880 3 E CA -1.164 55.150 56.400 -0.142 0.000 0.762 3 E CB 2.819 32.428 29.700 -0.152 0.000 1.180 3 E HN 0.204 8.523 8.360 -0.068 0.000 0.416 4 I N 4.386 124.813 120.570 -0.238 0.000 2.447 4 I HA 0.222 4.225 4.170 -0.278 0.000 0.287 4 I C -0.090 175.892 176.117 -0.225 0.000 1.023 4 I CA -0.804 60.358 61.300 -0.229 0.000 1.083 4 I CB 2.316 40.268 38.000 -0.079 0.000 1.245 4 I HN 0.266 8.379 8.210 -0.163 0.000 0.434 5 H N 4.856 123.936 119.070 0.017 0.000 2.607 5 H HA 0.078 4.644 4.556 0.017 0.000 0.288 5 H C 0.253 175.589 175.328 0.015 0.000 1.058 5 H CA 0.517 56.574 56.048 0.015 0.000 1.178 5 H CB -0.346 29.424 29.762 0.013 0.000 1.340 5 H HN 0.535 8.634 8.280 -0.303 0.000 0.591 6 G N 0.814 109.658 108.800 0.073 0.000 2.695 6 G HA2 -0.179 3.803 3.960 0.036 0.000 0.219 6 G HA3 -0.179 3.820 3.960 0.065 0.000 0.219 6 G C -0.657 174.267 174.900 0.040 0.000 1.295 6 G CA 0.688 45.820 45.100 0.053 0.000 0.882 6 G HN 0.093 8.272 8.290 0.023 0.125 0.570 7 D N -4.753 115.662 120.400 0.024 0.000 1.756 7 D HA -0.036 4.618 4.640 0.024 0.000 0.648 7 D C -1.862 174.444 176.300 0.010 0.000 0.769 7 D CA 0.652 54.662 54.000 0.018 0.000 1.133 7 D CB 0.971 41.779 40.800 0.013 0.000 1.444 7 D HN -0.210 8.170 8.370 0.017 0.000 0.482 8 S N -1.320 114.386 115.700 0.010 0.000 2.536 8 S HA 0.735 5.435 4.470 0.025 -0.215 0.298 8 S C -1.201 173.414 174.600 0.025 0.000 1.083 8 S CA -1.777 56.433 58.200 0.016 0.000 0.995 8 S CB 2.145 65.346 63.200 0.003 0.000 1.058 8 S HN -0.524 7.791 8.310 0.009 0.000 0.488 9 T N 5.807 120.400 114.554 0.065 0.000 2.965 9 T HA 0.252 4.621 4.350 0.031 0.000 0.306 9 T C -1.648 173.128 174.700 0.127 0.000 0.991 9 T CA -1.037 61.108 62.100 0.075 0.000 1.001 9 T CB 1.048 69.954 68.868 0.063 0.000 0.984 9 T HN 0.735 8.922 8.240 0.101 0.113 0.446 10 K N 8.224 128.662 120.400 0.063 0.000 2.156 10 K HA 0.894 5.467 4.320 0.046 -0.226 0.250 10 K C -1.638 174.995 176.600 0.055 0.000 0.955 10 K CA -1.589 54.724 56.287 0.044 0.000 0.855 10 K CB 2.664 35.163 32.500 -0.003 0.000 1.101 10 K HN 0.239 8.510 8.250 0.035 0.000 0.434 11 A N 2.089 124.942 122.820 0.056 0.000 2.518 11 A HA 0.310 4.651 4.320 0.034 0.000 0.295 11 A C -1.582 176.027 177.584 0.042 0.000 1.052 11 A CA -0.047 52.022 52.037 0.054 0.000 0.824 11 A CB 2.389 21.437 19.000 0.080 0.000 1.325 11 A HN 0.298 8.470 8.150 0.037 0.000 0.394 12 T N 5.973 120.541 114.554 0.023 0.000 2.940 12 T HA -0.097 4.419 4.350 0.007 -0.162 0.309 12 T C 0.236 174.951 174.700 0.025 0.000 1.056 12 T CA 1.819 63.928 62.100 0.015 0.000 1.137 12 T CB 0.250 69.123 68.868 0.007 0.000 0.976 12 T HN 0.221 8.472 8.240 0.019 0.000 0.547 13 L N 1.289 122.526 121.223 0.022 0.000 2.330 13 L HA 0.691 5.324 4.340 0.035 -0.272 0.271 13 L C -1.657 175.222 176.870 0.015 0.000 1.013 13 L CA -2.280 52.577 54.840 0.028 0.000 0.816 13 L CB 3.730 45.812 42.059 0.040 0.000 1.287 13 L HN 0.313 8.428 8.230 0.013 0.122 0.435 14 E N 0.638 120.848 120.200 0.017 0.000 2.256 14 E HA 0.178 4.767 4.350 0.003 -0.236 0.267 14 E C -1.030 175.577 176.600 0.012 0.000 0.892 14 E CA -2.691 53.715 56.400 0.009 0.000 0.775 14 E CB 3.270 32.975 29.700 0.009 0.000 1.207 14 E HN -0.495 8.113 8.360 0.023 -0.234 0.420 15 E N 1.898 122.101 120.200 0.004 0.000 2.760 15 E HA -0.337 4.019 4.350 0.010 0.000 0.268 15 E C 0.264 176.876 176.600 0.020 0.000 0.935 15 E CA 1.893 58.298 56.400 0.008 0.000 0.960 15 E CB 0.191 29.887 29.700 -0.006 0.000 0.931 15 E HN 0.074 8.432 8.360 -0.003 0.000 0.483 16 G N 2.099 110.919 108.800 0.033 0.000 2.324 16 G HA2 -0.372 3.608 3.960 0.033 0.000 0.292 16 G HA3 -0.372 3.763 3.960 0.045 -0.148 0.292 16 G C -1.720 173.199 174.900 0.031 0.000 1.079 16 G CA 0.181 45.303 45.100 0.036 0.000 1.026 16 G HN 0.521 8.835 8.290 0.040 0.000 0.506 17 Q N -2.007 117.813 119.800 0.034 0.000 2.576 17 Q HA 0.332 4.833 4.340 0.030 -0.143 0.249 17 Q C -1.788 174.235 176.000 0.039 0.000 1.041 17 Q CA -1.487 54.337 55.803 0.035 0.000 0.928 17 Q CB 4.178 32.940 28.738 0.039 0.000 1.302 17 Q HN -0.360 7.933 8.270 0.038 0.000 0.504 18 Q N -0.010 119.814 119.800 0.040 0.000 2.296 18 Q HA 0.263 4.756 4.340 0.045 -0.126 0.254 18 Q C -2.086 173.938 176.000 0.040 0.000 0.936 18 Q CA -0.232 55.594 55.803 0.039 0.000 0.834 18 Q CB 3.704 32.458 28.738 0.027 0.000 1.340 18 Q HN -0.001 8.292 8.270 0.039 0.000 0.428 19 L N 8.523 129.776 121.223 0.051 0.000 2.287 19 L HA 0.531 5.059 4.340 0.028 -0.171 0.280 19 L C -0.791 176.074 176.870 -0.009 0.000 1.055 19 L CA -1.189 53.673 54.840 0.037 0.000 0.863 19 L CB 0.558 42.682 42.059 0.109 0.000 1.245 19 L HN 0.804 8.956 8.230 0.061 0.115 0.432 20 T N 7.329 121.866 114.554 -0.029 0.000 3.016 20 T HA 0.230 4.679 4.350 -0.020 -0.112 0.335 20 T C -1.494 173.163 174.700 -0.071 0.000 1.176 20 T CA 0.701 62.780 62.100 -0.035 0.000 0.987 20 T CB -0.103 68.754 68.868 -0.018 0.000 1.073 20 T HN 0.649 8.876 8.240 -0.022 0.000 0.547 21 L N 9.881 131.047 121.223 -0.095 0.000 2.277 21 L HA 0.786 5.283 4.340 -0.114 -0.226 0.284 21 L C -1.934 174.967 176.870 0.051 0.000 1.028 21 L CA -1.608 53.173 54.840 -0.097 0.000 0.835 21 L CB 2.554 44.420 42.059 -0.322 0.000 1.215 21 L HN 0.702 8.889 8.230 -0.073 0.000 0.425 22 T N 10.981 125.548 114.554 0.022 0.000 2.832 22 T HA 0.347 4.624 4.350 -0.121 0.000 0.313 22 T C -1.356 173.364 174.700 0.033 0.000 1.035 22 T CA 0.520 62.601 62.100 -0.032 0.000 0.950 22 T CB -0.562 68.278 68.868 -0.048 0.000 0.984 22 T HN -0.078 8.162 8.240 -0.001 0.000 0.486 23 F N 3.402 123.310 119.950 -0.069 0.000 2.579 23 F HA 0.563 5.064 4.527 -0.043 0.000 0.324 23 F C -2.903 172.863 175.800 -0.056 0.000 1.058 23 F CA -2.699 55.267 58.000 -0.056 0.000 0.944 23 F CB 2.967 41.935 39.000 -0.054 0.000 1.245 23 F HN 0.103 8.094 8.300 -0.516 0.000 0.477 24 I N 1.052 121.679 120.570 0.094 0.000 2.620 24 I HA 0.284 4.517 4.170 -0.135 -0.145 0.280 24 I C -0.941 175.244 176.117 0.112 0.000 1.143 24 I CA -0.568 60.733 61.300 0.003 0.000 1.163 24 I CB -0.938 37.059 38.000 -0.005 0.000 1.461 24 I HN 0.538 8.863 8.210 0.191 0.000 0.530 25 S N 5.413 121.234 115.700 0.202 0.000 2.643 25 S HA 0.298 4.835 4.470 0.111 0.000 0.270 25 S C -1.213 173.492 174.600 0.175 0.000 1.166 25 S CA -0.914 57.407 58.200 0.203 0.000 0.815 25 S CB 2.399 65.742 63.200 0.237 0.000 1.139 25 S HN -0.362 8.041 8.310 0.154 0.000 0.472 26 T N -2.434 112.203 114.554 0.137 0.000 3.129 26 T HA 0.190 4.593 4.350 0.089 0.000 0.267 26 T C -1.916 172.932 174.700 0.246 0.000 1.018 26 T CA -0.057 62.132 62.100 0.148 0.000 0.903 26 T CB 0.423 69.346 68.868 0.092 0.000 1.067 26 T HN 0.107 8.415 8.240 0.114 0.000 0.549 27 K N -0.474 120.051 120.400 0.208 0.000 2.542 27 K HA 0.439 4.953 4.320 0.107 -0.130 0.259 27 K C -2.174 174.428 176.600 0.004 0.000 0.932 27 K CA -1.115 55.231 56.287 0.098 0.000 0.820 27 K CB 2.998 35.507 32.500 0.014 0.000 1.345 27 K HN -0.718 7.575 8.250 0.193 0.072 0.432 28 L N 3.209 124.389 121.223 -0.071 0.000 2.568 28 L HA 0.377 4.752 4.340 -0.209 -0.161 0.262 28 L C -2.717 174.073 176.870 -0.132 0.000 0.980 28 L CA -0.083 54.654 54.840 -0.172 0.000 0.882 28 L CB 3.031 44.917 42.059 -0.288 0.000 1.198 28 L HN 0.692 8.866 8.230 -0.093 0.000 0.425 29 D N 6.412 126.743 120.400 -0.114 0.000 2.402 29 D HA 0.088 4.648 4.640 -0.132 0.000 0.235 29 D C -1.548 174.681 176.300 -0.119 0.000 1.226 29 D CA -0.200 53.732 54.000 -0.113 0.000 0.918 29 D CB 1.184 41.928 40.800 -0.093 0.000 1.043 29 D HN 0.259 8.566 8.370 -0.105 0.000 0.506 30 V N 6.480 126.312 119.914 -0.137 0.000 2.539 30 V HA 0.745 4.913 4.120 -0.328 -0.245 0.292 30 V C -1.297 174.668 176.094 -0.215 0.000 1.045 30 V CA -1.323 60.841 62.300 -0.226 0.000 0.945 30 V CB 1.884 33.605 31.823 -0.169 0.000 0.993 30 V HN -0.405 7.708 8.190 -0.129 0.000 0.464 31 A N 6.517 129.168 122.820 -0.282 0.000 2.943 31 A HA 0.409 4.654 4.320 -0.126 0.000 0.327 31 A C -1.266 176.209 177.584 -0.182 0.000 1.141 31 A CA -1.099 50.830 52.037 -0.180 0.000 0.773 31 A CB 1.069 19.986 19.000 -0.139 0.000 1.143 31 A HN 0.434 8.323 8.150 -0.436 0.000 0.463 32 V N 5.816 125.656 119.914 -0.123 0.000 2.416 32 V HA -0.305 3.729 4.120 -0.144 0.000 0.260 32 V C 0.542 176.624 176.094 -0.020 0.000 1.018 32 V CA 0.850 63.110 62.300 -0.066 0.000 1.120 32 V CB -1.952 29.907 31.823 0.060 0.000 1.081 32 V HN 0.243 8.379 8.190 -0.091 0.000 0.474 33 G N 7.767 116.535 108.800 -0.053 0.000 2.651 33 G HA2 -0.389 3.838 3.960 -0.017 0.000 0.315 33 G HA3 -0.389 3.683 3.960 -0.037 -0.135 0.315 33 G C -0.070 174.822 174.900 -0.014 0.000 1.258 33 G CA 1.341 46.424 45.100 -0.029 0.000 1.002 33 G HN -0.331 7.891 8.290 -0.093 0.012 0.551 34 S N 1.165 116.868 115.700 0.005 0.000 2.787 34 S HA 0.282 4.756 4.470 0.007 0.000 0.255 34 S C -0.154 174.466 174.600 0.034 0.000 1.051 34 S CA 0.477 58.684 58.200 0.012 0.000 1.124 34 S CB 1.772 64.973 63.200 0.003 0.000 1.104 34 S HN -0.280 8.239 8.310 0.007 -0.205 0.623 35 c N -0.077 118.556 118.600 0.055 0.000 3.000 35 c HA 0.393 5.005 4.570 0.071 0.000 0.286 35 c C -1.028 173.187 174.090 0.210 0.000 1.343 35 c CA -1.566 54.814 56.329 0.085 0.000 1.742 35 c CB 1.138 43.674 42.510 0.043 0.000 2.200 35 c HN -0.476 7.960 8.230 0.045 -0.179 0.621 36 H N -0.717 118.355 119.070 0.004 0.000 3.064 36 H HA 0.223 4.799 4.556 0.034 0.000 0.352 36 H C -1.852 173.480 175.328 0.007 0.000 1.260 36 H CA -0.309 55.749 56.048 0.017 0.000 1.160 36 H CB 3.873 33.644 29.762 0.015 0.000 1.879 36 H HN -0.673 7.624 8.280 0.145 0.070 0.544 37 S N 1.635 117.277 115.700 -0.096 0.000 2.575 37 S HA 0.224 4.667 4.470 -0.045 0.000 0.278 37 S C -2.570 171.973 174.600 -0.095 0.000 1.139 37 S CA -0.263 57.898 58.200 -0.066 0.000 0.954 37 S CB 2.416 65.605 63.200 -0.017 0.000 1.054 37 S HN 0.283 8.396 8.310 -0.329 0.000 0.483 38 L N 7.316 128.491 121.223 -0.079 0.000 2.580 38 L HA 0.675 5.161 4.340 -0.048 -0.175 0.266 38 L C -3.011 173.793 176.870 -0.109 0.000 0.955 38 L CA 0.112 54.914 54.840 -0.063 0.000 0.886 38 L CB 4.012 46.065 42.059 -0.011 0.000 1.263 38 L HN -0.211 7.967 8.230 -0.086 0.000 0.406 39 V N 5.904 125.726 119.914 -0.154 0.000 2.334 39 V HA 0.244 4.254 4.120 -0.182 0.000 0.281 39 V C -2.065 173.838 176.094 -0.318 0.000 1.016 39 V CA -1.930 60.243 62.300 -0.211 0.000 0.832 39 V CB 1.363 33.056 31.823 -0.218 0.000 0.999 39 V HN 0.850 8.947 8.190 -0.155 0.000 0.439 40 A N 8.055 130.676 122.820 -0.331 0.000 2.621 40 A HA 0.287 4.218 4.320 -0.649 0.000 0.329 40 A C -1.969 175.192 177.584 -0.705 0.000 1.458 40 A CA -1.225 50.477 52.037 -0.560 0.000 1.052 40 A CB 0.095 18.869 19.000 -0.377 0.000 1.142 40 A HN 0.506 8.517 8.150 -0.232 0.000 0.523 41 N N 5.617 123.768 118.700 -0.915 0.000 2.645 41 N HA 0.283 4.765 4.740 -0.429 0.000 0.233 41 N C -0.505 174.601 175.510 -0.674 0.000 1.058 41 N CA -1.061 51.540 53.050 -0.748 0.000 0.942 41 N CB 0.626 38.585 38.487 -0.879 0.000 1.210 41 N HN -0.251 7.467 8.380 -1.104 0.000 0.512 42 F N 1.199 121.023 119.950 -0.210 0.000 2.661 42 F HA -0.123 4.331 4.527 -0.120 0.000 0.298 42 F C 1.126 176.892 175.800 -0.057 0.000 1.137 42 F CA 2.237 60.162 58.000 -0.125 0.000 1.454 42 F CB -0.007 38.918 39.000 -0.125 0.000 1.103 42 F HN -0.240 7.979 8.300 -0.136 0.000 0.577 43 L N -2.011 119.264 121.223 0.086 0.000 2.042 43 L HA -0.410 3.988 4.340 0.096 0.000 0.210 43 L C 1.439 178.369 176.870 0.099 0.000 1.076 43 L CA 2.788 57.678 54.840 0.082 0.000 0.749 43 L CB -0.239 41.852 42.059 0.052 0.000 0.893 43 L HN -0.422 7.773 8.230 0.024 0.050 0.432 44 D N -3.158 117.314 120.400 0.119 0.000 2.262 44 D HA -0.060 4.673 4.640 0.156 0.000 0.212 44 D C 0.794 177.233 176.300 0.231 0.000 0.964 44 D CA 0.441 54.568 54.000 0.211 0.000 0.875 44 D CB 1.552 42.591 40.800 0.398 0.000 0.996 44 D HN -0.386 8.016 8.370 0.053 0.000 0.497 45 G N 0.134 109.056 108.800 0.203 0.000 2.618 45 G HA2 -0.279 3.800 3.960 0.199 0.000 0.180 45 G HA3 -0.279 3.782 3.960 0.169 0.000 0.180 45 G C -1.445 173.615 174.900 0.267 0.000 1.092 45 G CA -0.175 45.044 45.100 0.198 0.000 0.856 45 G HN -0.509 7.830 8.290 0.082 0.000 0.496 46 F N -3.912 116.001 119.950 -0.061 0.000 2.688 46 F HA 0.494 5.227 4.527 -0.006 -0.210 0.308 46 F C -3.386 172.308 175.800 -0.177 0.000 1.117 46 F CA -1.546 56.412 58.000 -0.070 0.000 0.976 46 F CB 2.270 41.238 39.000 -0.054 0.000 1.291 46 F HN -0.094 8.047 8.300 -0.266 0.000 0.439 47 L N 2.370 123.538 121.223 -0.092 0.000 2.366 47 L HA 0.434 4.599 4.340 -0.496 -0.123 0.266 47 L C -1.226 175.687 176.870 0.072 0.000 1.010 47 L CA -1.029 53.695 54.840 -0.193 0.000 0.879 47 L CB 2.312 44.296 42.059 -0.126 0.000 1.228 47 L HN 0.497 8.702 8.230 0.146 0.112 0.439 48 K N 7.757 128.144 120.400 -0.021 0.000 2.349 48 K HA 0.148 4.602 4.320 -0.058 -0.169 0.289 48 K C -1.637 174.942 176.600 -0.035 0.000 1.064 48 K CA -0.182 56.077 56.287 -0.047 0.000 0.947 48 K CB 0.707 33.123 32.500 -0.139 0.000 1.007 48 K HN 0.080 8.203 8.250 -0.212 0.000 0.478 49 F N 2.316 122.214 119.950 -0.087 0.000 2.578 49 F HA 0.687 5.256 4.527 -0.147 -0.130 0.311 49 F C -2.303 173.468 175.800 -0.048 0.000 1.094 49 F CA -2.628 55.303 58.000 -0.115 0.000 0.923 49 F CB 3.456 42.351 39.000 -0.174 0.000 1.230 49 F HN 0.065 8.026 8.300 -0.565 0.000 0.450 50 Q N 4.013 123.794 119.800 -0.032 0.000 2.626 50 Q HA 0.461 4.759 4.340 -0.070 0.000 0.239 50 Q C -1.091 174.759 176.000 -0.251 0.000 1.101 50 Q CA -1.728 54.012 55.803 -0.106 0.000 0.918 50 Q CB 0.925 29.625 28.738 -0.063 0.000 1.151 50 Q HN 0.251 8.470 8.270 -0.085 0.000 0.531 51 T N 1.939 116.553 114.554 0.099 0.000 3.115 51 T HA 0.135 4.794 4.350 0.514 0.000 0.235 51 T C 0.733 175.592 174.700 0.265 0.000 0.999 51 T CA 0.106 62.394 62.100 0.314 0.000 1.276 51 T CB 0.672 69.780 68.868 0.399 0.000 0.967 51 T HN -0.359 7.998 8.240 0.194 0.000 0.420 52 G N -0.416 108.500 108.800 0.194 0.000 4.908 52 G HA2 0.156 4.196 3.960 0.132 0.000 0.267 52 G HA3 0.156 4.180 3.960 0.107 0.000 0.267 52 G C 0.101 175.052 174.900 0.084 0.000 0.958 52 G CA 0.418 45.594 45.100 0.127 0.000 0.743 52 G HN -0.139 8.287 8.290 0.228 0.000 0.410 53 S N 0.807 116.540 115.700 0.055 0.000 2.727 53 S HA -0.133 4.362 4.470 0.041 0.000 0.226 53 S C -0.457 174.128 174.600 -0.025 0.000 0.963 53 S CA 1.075 59.279 58.200 0.007 0.000 0.950 53 S CB -0.180 62.977 63.200 -0.071 0.000 0.779 53 S HN -0.154 8.190 8.310 0.056 0.000 0.532 54 N N -2.043 116.648 118.700 -0.016 0.000 4.161 54 N HA -0.311 4.418 4.740 -0.019 0.000 0.323 54 N C -0.626 174.838 175.510 -0.077 0.000 2.153 54 N CA 0.980 54.011 53.050 -0.032 0.000 3.017 54 N CB 0.075 38.549 38.487 -0.022 0.000 0.293 54 N HN -0.396 7.854 8.380 0.008 0.135 0.790 55 S N 0.274 115.927 115.700 -0.078 0.000 4.130 55 S HA -0.345 4.069 4.470 -0.094 0.000 0.326 55 S C -1.194 173.297 174.600 -0.182 0.000 1.851 55 S CA 2.046 60.176 58.200 -0.117 0.000 4.216 55 S CB -0.719 62.406 63.200 -0.126 0.000 0.301 55 S HN 0.592 8.870 8.310 -0.054 0.000 0.455 56 A N 0.504 123.159 122.820 -0.275 0.000 2.686 56 A HA 0.293 4.383 4.320 -0.383 0.000 0.263 56 A C -1.296 176.036 177.584 -0.420 0.000 1.264 56 A CA -0.665 51.082 52.037 -0.483 0.000 0.799 56 A CB 1.138 19.621 19.000 -0.862 0.000 1.363 56 A HN -0.467 7.510 8.150 -0.244 0.026 0.507 57 F N -4.209 115.654 119.950 -0.144 0.000 2.456 57 F HA -0.052 4.401 4.527 -0.255 -0.079 0.306 57 F C -0.469 175.156 175.800 -0.292 0.000 1.278 57 F CA -1.355 56.507 58.000 -0.230 0.000 1.264 57 F CB 0.657 39.535 39.000 -0.203 0.000 1.253 57 F HN -0.237 7.099 8.300 -1.607 0.000 0.554 58 D N -0.604 119.678 120.400 -0.196 0.000 2.788 58 D HA 0.273 4.849 4.640 -0.108 0.000 0.247 58 D C -1.050 175.025 176.300 -0.376 0.000 1.236 58 D CA -0.684 53.122 54.000 -0.325 0.000 0.898 58 D CB 3.213 43.716 40.800 -0.495 0.000 1.401 58 D HN 0.135 8.172 8.370 -0.380 0.105 0.549 59 V N 1.269 121.123 119.914 -0.100 0.000 2.432 59 V HA 0.095 4.234 4.120 0.033 0.000 0.271 59 V C -1.062 175.071 176.094 0.065 0.000 1.046 59 V CA -0.576 61.724 62.300 0.001 0.000 0.945 59 V CB 0.177 31.991 31.823 -0.015 0.000 0.992 59 V HN 0.174 8.344 8.190 -0.034 0.000 0.471 60 V N 8.264 128.287 119.914 0.182 0.000 2.409 60 V HA 0.212 4.449 4.120 0.194 0.000 0.290 60 V C -0.618 175.635 176.094 0.264 0.000 1.017 60 V CA -1.275 61.178 62.300 0.254 0.000 0.841 60 V CB 1.754 33.834 31.823 0.429 0.000 1.003 60 V HN -0.259 8.059 8.190 0.214 0.000 0.426 61 E N 7.380 127.711 120.200 0.218 0.000 2.502 61 E HA -0.149 4.542 4.350 0.262 -0.184 0.261 61 E C -1.320 175.414 176.600 0.223 0.000 0.974 61 E CA 0.293 56.823 56.400 0.217 0.000 0.936 61 E CB -0.112 29.684 29.700 0.161 0.000 0.926 61 E HN 0.346 8.812 8.360 0.176 0.000 0.459 62 V N 3.465 123.512 119.914 0.223 0.000 3.046 62 V HA 0.217 4.506 4.120 0.282 0.000 0.316 62 V C 0.084 176.352 176.094 0.290 0.000 1.104 62 V CA -2.351 60.115 62.300 0.277 0.000 1.006 62 V CB 2.942 34.950 31.823 0.309 0.000 1.058 62 V HN -0.315 7.856 8.190 0.208 0.143 0.440 63 E N 2.413 122.819 120.200 0.344 0.000 2.455 63 E HA -0.130 4.353 4.350 0.220 0.000 0.259 63 E C -0.057 176.726 176.600 0.305 0.000 1.245 63 E CA 0.092 56.676 56.400 0.307 0.000 1.013 63 E CB 0.543 30.445 29.700 0.337 0.000 0.978 63 E HN 0.216 8.811 8.360 0.391 0.000 0.479 64 E N -0.139 120.198 120.200 0.228 0.000 2.042 64 E HA 0.463 4.921 4.350 0.181 0.000 0.260 64 E C -1.964 174.716 176.600 0.134 0.000 0.975 64 E CA -2.683 53.818 56.400 0.167 0.000 0.799 64 E CB -0.038 29.735 29.700 0.123 0.000 1.131 64 E HN 0.301 8.780 8.360 0.199 0.000 0.423 65 P HA 0.153 4.886 4.420 0.196 -0.196 0.271 65 P C -0.736 176.556 177.300 -0.014 0.000 1.238 65 P CA -0.333 62.744 63.100 -0.039 0.000 0.794 65 P CB 0.749 32.133 31.700 -0.527 0.000 0.959 66 A N 0.730 123.543 122.820 -0.012 0.000 3.216 66 A HA 0.245 4.560 4.320 -0.008 0.000 0.321 66 A C -0.575 176.989 177.584 -0.033 0.000 1.042 66 A CA -0.057 51.973 52.037 -0.011 0.000 0.838 66 A CB 0.145 19.151 19.000 0.009 0.000 1.136 66 A HN 0.396 8.548 8.150 0.003 0.000 0.483 67 G N 1.814 110.581 108.800 -0.055 0.000 3.076 67 G HA2 -0.279 3.655 3.960 -0.044 0.000 0.256 67 G HA3 -0.279 3.659 3.960 -0.037 0.000 0.256 67 G C -2.651 172.178 174.900 -0.117 0.000 1.589 67 G CA -0.021 45.044 45.100 -0.058 0.000 1.044 67 G HN -0.177 8.078 8.290 -0.059 0.000 0.563 68 P HA -0.122 4.173 4.420 -0.208 0.000 0.267 68 P C -2.146 174.974 177.300 -0.299 0.000 1.200 68 P CA 0.468 63.455 63.100 -0.188 0.000 0.772 68 P CB 0.257 31.883 31.700 -0.122 0.000 0.855 69 A N 0.906 123.410 122.820 -0.527 0.000 2.485 69 A HA 0.282 4.404 4.320 -0.330 0.000 0.285 69 A C -2.640 174.487 177.584 -0.763 0.000 1.045 69 A CA 0.170 51.781 52.037 -0.710 0.000 0.792 69 A CB 2.683 20.981 19.000 -1.169 0.000 1.307 69 A HN 0.329 8.154 8.150 -0.541 0.000 0.406 70 V N 4.954 124.678 119.914 -0.316 0.000 2.350 70 V HA 0.296 4.401 4.120 -0.224 -0.120 0.276 70 V C -1.731 174.340 176.094 -0.039 0.000 1.028 70 V CA -1.283 60.910 62.300 -0.177 0.000 0.860 70 V CB 0.716 32.485 31.823 -0.090 0.000 0.990 70 V HN 0.037 8.133 8.190 -0.158 0.000 0.453 71 L N 9.267 130.513 121.223 0.038 0.000 2.295 71 L HA 0.410 4.843 4.340 0.155 0.000 0.281 71 L C -2.372 174.546 176.870 0.080 0.000 1.018 71 L CA -0.917 54.010 54.840 0.145 0.000 0.841 71 L CB 2.388 44.634 42.059 0.312 0.000 1.218 71 L HN 0.859 9.102 8.230 0.021 0.000 0.424 72 T N 10.576 125.175 114.554 0.075 0.000 2.842 72 T HA 0.577 5.201 4.350 0.033 -0.254 0.308 72 T C -1.023 173.720 174.700 0.072 0.000 1.041 72 T CA -0.148 61.983 62.100 0.051 0.000 0.964 72 T CB 0.504 69.391 68.868 0.031 0.000 0.972 72 T HN 0.090 8.384 8.240 0.090 0.000 0.460 73 I N 8.189 128.807 120.570 0.080 0.000 2.330 73 I HA 0.325 4.753 4.170 0.088 -0.205 0.286 73 I C -0.729 175.433 176.117 0.074 0.000 1.025 73 I CA -1.290 60.065 61.300 0.092 0.000 1.197 73 I CB 1.081 39.157 38.000 0.127 0.000 1.358 73 I HN 0.597 8.850 8.210 0.071 0.000 0.467 74 G N 7.615 116.450 108.800 0.059 0.000 2.320 74 G HA2 0.391 4.376 3.960 0.040 0.000 0.300 74 G HA3 0.391 4.479 3.960 0.048 -0.098 0.300 74 G C -1.515 173.414 174.900 0.049 0.000 1.126 74 G CA -0.975 44.154 45.100 0.049 0.000 0.896 74 G HN 0.005 8.330 8.290 0.059 0.000 0.436 75 L N 3.753 125.006 121.223 0.050 0.000 2.360 75 L HA 0.516 5.068 4.340 0.052 -0.181 0.271 75 L C 0.295 177.197 176.870 0.053 0.000 1.057 75 L CA -1.600 53.270 54.840 0.050 0.000 0.803 75 L CB 1.122 43.208 42.059 0.045 0.000 1.207 75 L HN 0.084 8.239 8.230 0.050 0.105 0.445 76 G N 0.128 108.972 108.800 0.073 0.000 5.648 76 G HA2 0.111 4.113 3.960 0.070 0.000 0.192 76 G HA3 0.111 4.185 3.960 0.077 -0.068 0.192 76 G C -1.669 173.348 174.900 0.195 0.000 0.694 76 G CA 0.956 46.112 45.100 0.092 0.000 0.654 76 G HN -0.010 8.329 8.290 0.083 0.000 0.324 77 H N -1.171 117.900 119.070 0.002 0.000 2.886 77 H HA 0.091 4.725 4.556 0.000 -0.078 0.259 77 H C -1.061 174.262 175.328 -0.008 0.000 1.492 77 H CA -0.609 55.438 56.048 -0.001 0.000 1.163 77 H CB 2.573 32.337 29.762 0.002 0.000 1.872 77 H HN -0.652 7.704 8.280 0.127 0.000 0.631 78 K N -2.808 117.502 120.400 -0.150 0.000 2.113 78 K HA -0.273 3.974 4.320 -0.121 0.000 0.208 78 K C 0.225 176.808 176.600 -0.028 0.000 1.047 78 K CA 2.029 58.253 56.287 -0.105 0.000 0.928 78 K CB 0.045 32.476 32.500 -0.115 0.000 0.716 78 K HN 0.114 8.073 8.250 -0.485 0.000 0.446 79 G N -4.321 104.495 108.800 0.027 0.000 4.189 79 G HA2 0.020 4.050 3.960 -0.046 0.000 0.220 79 G HA3 0.020 4.169 3.960 -0.053 -0.220 0.220 79 G C -1.475 173.437 174.900 0.020 0.000 1.071 79 G CA -0.432 44.658 45.100 -0.016 0.000 0.854 79 G HN -0.350 7.989 8.290 0.103 0.013 0.426 80 R N 3.046 123.599 120.500 0.088 0.000 2.484 80 R HA 0.047 4.669 4.340 0.060 -0.246 0.293 80 R C -1.721 174.611 176.300 0.052 0.000 1.023 80 R CA 1.054 57.197 56.100 0.072 0.000 1.037 80 R CB 0.271 30.611 30.300 0.068 0.000 0.951 80 R HN -0.063 8.298 8.270 0.151 0.000 0.418 81 L N 0.093 121.344 121.223 0.047 0.000 2.371 81 L HA 0.735 5.238 4.340 0.050 -0.133 0.262 81 L C -1.920 174.983 176.870 0.056 0.000 1.006 81 L CA -1.610 53.261 54.840 0.051 0.000 0.818 81 L CB 3.596 45.687 42.059 0.052 0.000 1.354 81 L HN 0.142 8.403 8.230 0.051 0.000 0.415 82 A N 0.182 123.038 122.820 0.060 0.000 2.893 82 A HA 0.663 5.231 4.320 0.068 -0.207 0.333 82 A C -0.801 176.831 177.584 0.080 0.000 1.152 82 A CA -1.348 50.727 52.037 0.063 0.000 0.782 82 A CB 0.846 19.872 19.000 0.042 0.000 1.108 82 A HN -0.057 8.129 8.150 0.060 0.000 0.469 83 V N 5.339 125.320 119.914 0.111 0.000 2.377 83 V HA -0.161 4.031 4.120 0.120 0.000 0.254 83 V C -1.424 174.760 176.094 0.150 0.000 1.060 83 V CA 0.932 63.316 62.300 0.139 0.000 1.068 83 V CB -0.598 31.315 31.823 0.150 0.000 1.113 83 V HN 0.042 8.304 8.190 0.121 0.000 0.484 84 V N 8.981 128.960 119.914 0.107 0.000 2.275 84 V HA 0.322 4.660 4.120 0.078 -0.171 0.272 84 V C -0.998 175.151 176.094 0.092 0.000 1.028 84 V CA -0.834 61.514 62.300 0.080 0.000 0.810 84 V CB 0.363 32.211 31.823 0.041 0.000 1.043 84 V HN 0.658 8.905 8.190 0.094 0.000 0.453 85 L N 4.251 125.554 121.223 0.133 0.000 2.313 85 L HA 0.909 5.459 4.340 0.117 -0.139 0.283 85 L C -1.971 174.966 176.870 0.113 0.000 1.013 85 L CA -2.120 52.819 54.840 0.165 0.000 0.816 85 L CB 2.471 44.703 42.059 0.289 0.000 1.236 85 L HN 0.322 8.642 8.230 0.150 0.000 0.419 86 D N 3.038 123.465 120.400 0.044 0.000 2.408 86 D HA 0.789 5.515 4.640 -0.217 -0.216 0.243 86 D C -0.954 175.314 176.300 -0.054 0.000 1.075 86 D CA -1.454 52.493 54.000 -0.089 0.000 0.832 86 D CB 3.354 44.102 40.800 -0.086 0.000 1.162 86 D HN -0.250 8.146 8.370 0.044 0.000 0.515 87 Y N 0.553 120.773 120.300 -0.133 0.000 2.644 87 Y HA 0.726 5.160 4.550 -0.194 0.000 0.338 87 Y C -1.778 174.040 175.900 -0.137 0.000 1.119 87 Y CA -2.639 55.350 58.100 -0.184 0.000 1.060 87 Y CB 2.425 40.713 38.460 -0.287 0.000 1.294 87 Y HN 0.628 8.447 8.280 -0.767 0.000 0.472 88 T N 2.994 117.582 114.554 0.056 0.000 2.856 88 T HA 0.136 4.453 4.350 -0.056 0.000 0.292 88 T C 0.007 174.769 174.700 0.104 0.000 0.980 88 T CA 1.160 63.267 62.100 0.011 0.000 1.091 88 T CB 0.552 69.413 68.868 -0.011 0.000 0.936 88 T HN 0.214 8.492 8.240 0.064 0.000 0.503 89 R N 4.008 124.537 120.500 0.049 0.000 2.782 89 R HA 0.432 4.991 4.340 0.162 -0.122 0.258 89 R C 1.591 177.921 176.300 0.049 0.000 1.055 89 R CA -1.515 54.639 56.100 0.091 0.000 1.065 89 R CB 1.937 32.279 30.300 0.069 0.000 1.172 89 R HN 0.240 8.504 8.270 -0.010 0.000 0.510 90 L N 0.830 122.087 121.223 0.057 0.000 2.465 90 L HA -0.248 4.110 4.340 0.029 0.000 0.224 90 L C 0.825 177.712 176.870 0.029 0.000 1.145 90 L CA 2.223 57.086 54.840 0.039 0.000 0.834 90 L CB -0.386 41.701 42.059 0.045 0.000 0.944 90 L HN 0.557 8.835 8.230 0.080 0.000 0.451 91 N N -1.413 117.305 118.700 0.030 0.000 2.434 91 N HA -0.027 4.725 4.740 0.020 0.000 0.196 91 N C -0.430 175.084 175.510 0.006 0.000 1.183 91 N CA -0.104 52.957 53.050 0.019 0.000 0.849 91 N CB -0.904 37.595 38.487 0.019 0.000 0.992 91 N HN -0.290 8.049 8.380 0.039 0.064 0.460 92 A N -5.147 117.675 122.820 0.004 0.000 2.847 92 A HA -0.377 3.940 4.320 -0.005 0.000 0.263 92 A C -1.432 176.142 177.584 -0.016 0.000 1.391 92 A CA 1.176 53.209 52.037 -0.005 0.000 0.866 92 A CB -1.924 17.074 19.000 -0.004 0.000 1.057 92 A HN -0.444 7.597 8.150 0.010 0.116 0.673 93 A N -2.755 120.052 122.820 -0.022 0.000 2.430 93 A HA 0.283 4.579 4.320 -0.039 0.000 0.300 93 A C -2.032 175.510 177.584 -0.070 0.000 1.124 93 A CA -1.178 50.835 52.037 -0.040 0.000 0.766 93 A CB 1.805 20.783 19.000 -0.036 0.000 1.328 93 A HN -0.359 7.745 8.150 -0.014 0.038 0.424 94 L N -0.798 120.370 121.223 -0.092 0.000 2.349 94 L HA 0.158 4.405 4.340 -0.155 0.000 0.275 94 L C 0.716 177.458 176.870 -0.213 0.000 1.115 94 L CA -0.241 54.511 54.840 -0.145 0.000 0.820 94 L CB 0.566 42.553 42.059 -0.120 0.000 1.135 94 L HN 0.154 8.339 8.230 -0.075 0.000 0.445 95 G N 3.311 111.876 108.800 -0.393 0.000 2.588 95 G HA2 0.284 3.793 3.960 -0.752 0.000 0.312 95 G HA3 0.284 4.056 3.960 -0.313 0.000 0.312 95 G C -2.128 172.414 174.900 -0.597 0.000 1.257 95 G CA -0.373 44.407 45.100 -0.534 0.000 0.994 95 G HN 0.794 8.816 8.290 -0.448 0.000 0.498 96 S N 6.597 122.115 115.700 -0.302 0.000 2.528 96 S HA 0.593 5.117 4.470 -0.215 -0.183 0.303 96 S C -1.014 173.519 174.600 -0.113 0.000 1.123 96 S CA -1.199 56.885 58.200 -0.193 0.000 1.138 96 S CB 0.233 63.356 63.200 -0.128 0.000 0.984 96 S HN 0.360 8.535 8.310 -0.226 0.000 0.474 97 A N 6.445 129.237 122.820 -0.046 0.000 2.295 97 A HA 0.347 4.632 4.320 -0.058 0.000 0.318 97 A C -2.445 175.136 177.584 -0.004 0.000 1.134 97 A CA -0.809 51.229 52.037 0.003 0.000 0.827 97 A CB 2.687 21.780 19.000 0.156 0.000 1.136 97 A HN 0.452 8.582 8.150 -0.033 0.000 0.493 98 A N 1.012 123.753 122.820 -0.131 0.000 2.515 98 A HA 0.951 5.535 4.320 0.020 -0.251 0.298 98 A C -1.572 175.831 177.584 -0.302 0.000 1.059 98 A CA -0.668 51.306 52.037 -0.105 0.000 0.698 98 A CB 3.124 22.076 19.000 -0.079 0.000 1.289 98 A HN 0.030 8.035 8.150 -0.242 0.000 0.404 99 Y N -0.380 119.908 120.300 -0.021 0.000 2.396 99 Y HA 0.127 4.650 4.550 -0.045 0.000 0.332 99 Y C -1.865 174.013 175.900 -0.036 0.000 1.034 99 Y CA -0.290 57.777 58.100 -0.056 0.000 1.057 99 Y CB 3.969 42.342 38.460 -0.145 0.000 1.220 99 Y HN -0.046 8.218 8.280 0.121 0.089 0.440 100 V N 4.374 124.360 119.914 0.121 0.000 2.357 100 V HA 0.510 4.864 4.120 0.073 -0.190 0.281 100 V C -1.199 174.946 176.094 0.085 0.000 1.015 100 V CA -1.098 61.248 62.300 0.077 0.000 0.827 100 V CB 0.781 32.626 31.823 0.036 0.000 1.018 100 V HN 0.263 8.521 8.190 0.113 0.000 0.432 101 V N 8.341 128.305 119.914 0.083 0.000 2.409 101 V HA 0.272 4.447 4.120 0.091 0.000 0.290 101 V C 0.063 176.200 176.094 0.071 0.000 1.017 101 V CA -1.506 60.848 62.300 0.089 0.000 0.841 101 V CB 1.228 33.120 31.823 0.115 0.000 1.003 101 V HN -0.124 8.111 8.190 0.076 0.000 0.426 102 E N 6.986 127.223 120.200 0.060 0.000 2.015 102 E HA -0.340 4.036 4.350 0.043 0.000 0.191 102 E C -0.137 176.508 176.600 0.076 0.000 0.991 102 E CA 3.419 59.852 56.400 0.054 0.000 0.802 102 E CB 0.449 30.170 29.700 0.035 0.000 0.759 102 E HN 0.371 8.767 8.360 0.059 0.000 0.447 103 D N -2.311 118.137 120.400 0.079 0.000 2.468 103 D HA 0.058 4.737 4.640 0.065 0.000 0.218 103 D C -0.962 175.394 176.300 0.093 0.000 1.155 103 D CA 0.612 54.658 54.000 0.076 0.000 0.924 103 D CB -0.389 40.456 40.800 0.074 0.000 1.029 103 D HN -0.180 8.237 8.370 0.078 0.000 0.515 104 S N 4.027 119.756 115.700 0.049 0.000 3.049 104 S HA 0.116 4.741 4.470 0.259 0.000 0.182 104 S C -0.292 174.174 174.600 -0.223 0.000 0.725 104 S CA 0.756 58.990 58.200 0.056 0.000 0.811 104 S CB 2.391 65.598 63.200 0.012 0.000 0.801 104 S HN -0.480 7.837 8.310 0.011 0.000 0.627 105 G N 0.075 108.527 108.800 -0.580 0.000 3.366 105 G HA2 0.247 3.594 3.960 -1.022 0.000 0.179 105 G HA3 0.247 4.031 3.960 -0.295 0.000 0.179 105 G C -1.479 173.280 174.900 -0.235 0.000 1.143 105 G CA -0.436 44.319 45.100 -0.574 0.000 0.810 105 G HN -0.702 7.339 8.290 -0.416 0.000 0.697 106 c N -1.052 117.436 118.600 -0.187 0.000 2.372 106 c HA 0.400 4.925 4.570 -0.074 0.000 0.352 106 c C -0.005 174.039 174.090 -0.077 0.000 2.624 106 c CA -0.225 56.049 56.329 -0.093 0.000 1.817 106 c CB 1.380 43.856 42.510 -0.057 0.000 2.051 106 c HN -0.225 8.069 8.230 -0.225 -0.199 0.412 107 S N -0.599 115.073 115.700 -0.047 0.000 6.372 107 S HA -0.052 4.405 4.470 -0.023 0.000 0.097 107 S C 1.460 176.049 174.600 -0.018 0.000 1.206 107 S CA 2.036 60.219 58.200 -0.028 0.000 1.380 107 S CB -0.287 62.896 63.200 -0.027 0.000 1.932 107 S HN 0.392 8.677 8.310 -0.041 0.000 0.560 108 S N 5.503 121.190 115.700 -0.023 0.000 2.369 108 S HA -0.322 4.210 4.470 -0.013 -0.070 0.225 108 S C -0.124 174.469 174.600 -0.011 0.000 1.043 108 S CA 3.741 61.931 58.200 -0.017 0.000 1.074 108 S CB 0.203 63.390 63.200 -0.022 0.000 0.962 108 S HN 0.491 8.781 8.310 -0.032 0.000 0.433 109 S N -1.167 114.524 115.700 -0.014 0.000 2.707 109 S HA 0.263 4.729 4.470 -0.006 0.000 0.312 109 S C -1.403 173.189 174.600 -0.013 0.000 1.116 109 S CA -0.177 58.016 58.200 -0.010 0.000 1.078 109 S CB 1.723 64.918 63.200 -0.010 0.000 0.997 109 S HN -0.328 7.971 8.310 -0.019 0.000 0.477 110 E N 5.672 125.865 120.200 -0.010 0.000 2.454 110 E HA 0.162 4.502 4.350 -0.016 0.000 0.315 110 E C -2.087 174.504 176.600 -0.015 0.000 0.907 110 E CA -0.057 56.334 56.400 -0.015 0.000 0.797 110 E CB 2.728 32.416 29.700 -0.020 0.000 1.396 110 E HN -0.284 8.072 8.360 -0.005 0.000 0.389 111 E N 6.884 127.072 120.200 -0.021 0.000 1.932 111 E HA 0.099 4.652 4.350 -0.013 -0.211 0.275 111 E C -0.740 175.821 176.600 -0.064 0.000 1.159 111 E CA -1.122 55.262 56.400 -0.027 0.000 0.905 111 E CB -0.762 28.924 29.700 -0.023 0.000 1.059 111 E HN 0.359 8.707 8.360 -0.020 0.000 0.400 112 V N 7.528 127.392 119.914 -0.084 0.000 2.614 112 V HA 0.012 4.271 4.120 -0.230 -0.276 0.291 112 V C -0.366 175.541 176.094 -0.311 0.000 1.049 112 V CA -0.302 61.861 62.300 -0.229 0.000 1.038 112 V CB 0.265 31.932 31.823 -0.261 0.000 0.980 112 V HN -0.385 7.784 8.190 -0.036 0.000 0.481 113 S N 7.568 123.017 115.700 -0.417 0.000 2.456 113 S HA 0.233 4.597 4.470 -0.176 0.000 0.316 113 S C -1.445 172.868 174.600 -0.478 0.000 1.089 113 S CA -0.303 57.710 58.200 -0.311 0.000 1.101 113 S CB 1.453 64.550 63.200 -0.171 0.000 0.995 113 S HN 0.131 8.066 8.310 -0.415 0.127 0.468 114 F N 5.613 125.527 119.950 -0.059 0.000 2.325 114 F HA 0.289 4.750 4.527 -0.109 0.000 0.369 114 F C -1.302 174.435 175.800 -0.106 0.000 1.095 114 F CA -0.919 57.023 58.000 -0.096 0.000 1.082 114 F CB 1.418 40.359 39.000 -0.098 0.000 1.289 114 F HN 0.562 8.789 8.300 0.059 0.108 0.462 115 Q N 4.253 124.063 119.800 0.017 0.000 2.282 115 Q HA 0.446 4.936 4.340 -0.001 -0.150 0.260 115 Q C 0.045 176.012 176.000 -0.055 0.000 0.964 115 Q CA -1.706 54.085 55.803 -0.019 0.000 0.880 115 Q CB 3.030 31.745 28.738 -0.037 0.000 1.286 115 Q HN 0.339 8.595 8.270 -0.024 0.000 0.445 116 G N 4.237 113.008 108.800 -0.047 0.000 2.184 116 G HA2 -0.345 3.565 3.960 -0.083 0.000 0.206 116 G HA3 -0.345 3.598 3.960 -0.027 0.000 0.206 116 G C -0.260 174.601 174.900 -0.065 0.000 0.995 116 G CA 0.720 45.785 45.100 -0.058 0.000 0.651 116 G HN 0.487 8.869 8.290 -0.024 -0.107 0.511 117 V N -2.357 117.514 119.914 -0.071 0.000 3.141 117 V HA -0.130 3.974 4.120 -0.025 0.000 0.265 117 V C 0.350 176.476 176.094 0.052 0.000 1.126 117 V CA 0.087 62.374 62.300 -0.022 0.000 1.141 117 V CB -0.445 31.362 31.823 -0.026 0.000 0.743 117 V HN -0.822 7.276 8.190 -0.058 0.057 0.492 118 G N -0.276 108.544 108.800 0.035 0.000 2.641 118 G HA2 -0.392 3.601 3.960 0.055 0.000 0.254 118 G HA3 -0.392 3.591 3.960 0.038 0.000 0.254 118 G C -0.835 174.103 174.900 0.063 0.000 1.315 118 G CA 0.104 45.233 45.100 0.048 0.000 0.907 118 G HN -0.803 7.439 8.290 0.015 0.057 0.572 119 S N 2.629 118.372 115.700 0.072 0.000 2.543 119 S HA -0.018 4.531 4.470 0.132 0.000 0.299 119 S C 0.384 175.045 174.600 0.102 0.000 1.125 119 S CA -0.378 57.885 58.200 0.105 0.000 1.098 119 S CB -1.494 61.763 63.200 0.094 0.000 1.063 119 S HN 0.137 8.483 8.310 0.060 0.000 0.493 120 G N 5.229 114.101 108.800 0.121 0.000 4.106 120 G HA2 -0.130 3.873 3.960 0.071 0.000 0.220 120 G HA3 -0.130 3.897 3.960 0.110 0.000 0.220 120 G C -1.906 173.046 174.900 0.087 0.000 0.853 120 G CA 0.444 45.603 45.100 0.098 0.000 0.920 120 G HN -0.025 8.341 8.290 0.127 0.000 0.715 121 A N 1.522 124.396 122.820 0.089 0.000 2.312 121 A HA 0.579 5.052 4.320 0.069 -0.112 0.328 121 A C -0.817 176.791 177.584 0.040 0.000 1.158 121 A CA -1.067 51.016 52.037 0.076 0.000 0.821 121 A CB 1.899 20.971 19.000 0.120 0.000 1.170 121 A HN -0.521 7.685 8.150 0.092 0.000 0.490 122 T N -0.667 113.899 114.554 0.021 0.000 2.855 122 T HA 0.157 4.498 4.350 -0.015 0.000 0.281 122 T C -1.262 173.415 174.700 -0.038 0.000 1.007 122 T CA -1.237 60.859 62.100 -0.006 0.000 1.009 122 T CB 2.170 71.040 68.868 0.004 0.000 0.983 122 T HN -0.028 8.228 8.240 0.027 0.000 0.455 123 L N 5.991 127.183 121.223 -0.052 0.000 2.337 123 L HA 0.304 4.567 4.340 -0.128 0.000 0.269 123 L C -1.241 175.604 176.870 -0.041 0.000 1.018 123 L CA -0.782 54.010 54.840 -0.080 0.000 0.876 123 L CB 0.866 42.883 42.059 -0.070 0.000 1.236 123 L HN 0.409 8.613 8.230 -0.043 0.000 0.436 124 V N 9.441 129.331 119.914 -0.040 0.000 2.356 124 V HA 0.088 4.203 4.120 -0.008 0.000 0.258 124 V C -1.714 174.379 176.094 -0.002 0.000 1.065 124 V CA 0.090 62.381 62.300 -0.015 0.000 0.935 124 V CB -0.057 31.758 31.823 -0.012 0.000 1.061 124 V HN 0.417 8.573 8.190 -0.057 0.000 0.484 125 V N 9.977 129.899 119.914 0.013 0.000 2.304 125 V HA 0.613 4.939 4.120 0.036 -0.184 0.278 125 V C -1.281 174.829 176.094 0.026 0.000 1.018 125 V CA -2.398 59.920 62.300 0.031 0.000 0.814 125 V CB 0.409 32.264 31.823 0.052 0.000 1.021 125 V HN -0.064 8.132 8.190 0.011 0.000 0.440 126 T N 5.428 119.996 114.554 0.024 0.000 2.893 126 T HA 0.380 4.741 4.350 0.019 0.000 0.293 126 T C -0.393 174.320 174.700 0.022 0.000 1.027 126 T CA -2.207 59.905 62.100 0.020 0.000 0.988 126 T CB 3.115 71.991 68.868 0.015 0.000 1.043 126 T HN -0.144 8.111 8.240 0.025 0.000 0.461 127 T N 9.200 123.766 114.554 0.020 0.000 3.455 127 T HA 0.095 4.566 4.350 0.023 -0.107 0.286 127 T C 0.026 174.737 174.700 0.018 0.000 1.157 127 T CA 1.188 63.300 62.100 0.020 0.000 1.090 127 T CB -1.592 67.286 68.868 0.017 0.000 1.112 127 T HN 0.283 8.534 8.240 0.017 0.000 0.779 128 L N 5.620 126.855 121.223 0.019 0.000 3.542 128 L HA -0.452 3.898 4.340 0.017 0.000 0.053 128 L C -0.647 176.231 176.870 0.013 0.000 4.355 128 L CA 2.865 57.715 54.840 0.017 0.000 0.629 128 L CB -0.963 41.106 42.059 0.018 0.000 3.504 128 L HN 0.023 8.236 8.230 0.021 0.030 0.781 129 G N -2.128 106.679 108.800 0.012 0.000 2.747 129 G HA2 0.152 4.118 3.960 0.009 0.000 0.202 129 G HA3 0.152 4.118 3.960 0.009 0.000 0.202 129 G C -0.822 174.084 174.900 0.010 0.000 1.090 129 G CA 0.064 45.170 45.100 0.010 0.000 0.779 129 G HN 0.085 8.361 8.290 0.013 0.022 0.535 130 E N 0.158 120.364 120.200 0.010 0.000 2.312 130 E HA 0.269 4.624 4.350 0.009 0.000 0.259 130 E C -1.417 175.190 176.600 0.011 0.000 1.122 130 E CA -1.488 54.918 56.400 0.010 0.000 0.922 130 E CB 1.453 31.159 29.700 0.009 0.000 1.109 130 E HN -0.616 7.750 8.360 0.011 0.000 0.442 131 S N -0.129 115.577 115.700 0.010 0.000 2.448 131 S HA 0.350 4.828 4.470 0.013 0.000 0.320 131 S C -1.592 173.015 174.600 0.011 0.000 1.071 131 S CA -2.702 55.504 58.200 0.011 0.000 1.113 131 S CB 0.209 63.415 63.200 0.010 0.000 0.972 131 S HN 0.248 8.563 8.310 0.009 0.000 0.465 132 P HA 0.195 4.622 4.420 0.011 0.000 0.247 132 P C -1.319 175.989 177.300 0.014 0.000 1.756 132 P CA -0.779 62.329 63.100 0.013 0.000 1.117 132 P CB -0.604 31.106 31.700 0.017 0.000 1.869 133 T N 7.990 122.551 114.554 0.011 0.000 3.058 133 T HA -0.273 4.084 4.350 0.011 0.000 0.249 133 T C 0.151 174.857 174.700 0.010 0.000 0.949 133 T CA 1.939 64.045 62.100 0.010 0.000 1.204 133 T CB -1.282 67.591 68.868 0.008 0.000 0.963 133 T HN -0.265 7.981 8.240 0.010 0.000 0.634 134 A N 6.005 128.832 122.820 0.012 0.000 3.420 134 A HA -0.320 4.009 4.320 0.015 0.000 0.269 134 A C -0.788 176.801 177.584 0.009 0.000 1.122 134 A CA 1.359 53.403 52.037 0.011 0.000 1.023 134 A CB -1.338 17.667 19.000 0.008 0.000 1.099 134 A HN 0.148 8.297 8.150 0.015 0.011 0.860 135 V N -7.040 112.880 119.914 0.009 0.000 4.374 135 V HA -0.395 3.729 4.120 0.006 0.000 0.218 135 V C -0.822 175.275 176.094 0.004 0.000 0.599 135 V CA 1.192 63.496 62.300 0.007 0.000 0.843 135 V CB -2.599 29.229 31.823 0.008 0.000 0.841 135 V HN 0.205 8.239 8.190 0.010 0.162 1.012 136 S N -5.441 110.261 115.700 0.004 0.000 2.184 136 S HA 0.048 4.519 4.470 0.001 0.000 0.253 136 S C -0.612 173.989 174.600 0.002 0.000 0.950 136 S CA 0.059 58.260 58.200 0.002 0.000 1.541 136 S CB 1.760 64.960 63.200 0.001 0.000 1.172 136 S HN -0.474 7.807 8.310 0.005 0.032 0.577 137 A N 0.000 122.822 122.820 0.003 0.000 2.254 137 A HA 0.000 4.321 4.320 0.002 0.000 0.244 137 A CA 0.000 52.039 52.037 0.003 0.000 0.836 137 A CB 0.000 19.002 19.000 0.004 0.000 0.831 137 A HN 0.000 8.153 8.150 0.004 0.000 0.486