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 2a4h_1_A DATA FIRST_RESID 53 DATA SEQUENCE MASHHHHHHL DQQPAAQRTY AKAILEVCTC KFRAYPQIQA FIQSGRPAKF DATA SEQUENCE PNLQIKYVRG LDPVVKLLDA SGKVQETLSI TKWNTDTVEE FFETHLAKDG DATA SEQUENCE AGKNSYSVVE DADGDDDEDY LRTNRI 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 53 M HA 0.000 4.490 4.480 0.017 0.000 0.227 53 M C 0.000 176.307 176.300 0.012 0.000 1.140 53 M CA 0.000 55.304 55.300 0.007 0.000 0.988 53 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 54 A N -0.550 122.271 122.820 0.003 0.000 1.911 54 A HA -0.032 4.292 4.320 0.006 0.000 0.212 54 A C 0.889 178.502 177.584 0.049 0.000 1.189 54 A CA 0.843 52.886 52.037 0.010 0.000 0.639 54 A CB 0.161 19.148 19.000 -0.022 0.000 0.839 54 A HN 0.201 8.334 8.150 -0.028 0.000 0.449 55 S N -2.789 112.976 115.700 0.109 0.000 3.393 55 S HA 0.081 4.598 4.470 0.079 0.000 0.209 55 S C -0.433 174.266 174.600 0.166 0.000 0.897 55 S CA -0.089 58.184 58.200 0.123 0.000 0.825 55 S CB 1.360 64.637 63.200 0.130 0.000 0.898 55 S HN 0.177 8.578 8.310 0.152 0.000 0.615 56 H N -0.321 118.775 119.070 0.044 0.000 3.006 56 H HA 0.164 4.651 4.556 -0.114 0.000 0.304 56 H C -2.332 172.785 175.328 -0.352 0.000 1.403 56 H CA 0.473 56.434 56.048 -0.144 0.000 1.615 56 H CB 0.398 30.044 29.762 -0.193 0.000 1.935 56 H HN -0.260 8.212 8.280 0.320 0.000 0.626 57 H N 4.928 123.724 119.070 -0.457 0.000 3.013 57 H HA 0.425 4.740 4.556 -0.401 0.000 0.326 57 H C -0.489 174.681 175.328 -0.263 0.000 0.973 57 H CA -0.076 55.766 56.048 -0.343 0.000 1.369 57 H CB 1.427 31.098 29.762 -0.152 0.000 1.598 57 H HN -0.028 8.161 8.280 -0.152 0.000 0.518 58 H N 4.617 123.688 119.070 0.003 0.000 2.265 58 H HA -0.175 4.385 4.556 0.007 0.000 0.305 58 H C -0.011 175.403 175.328 0.142 0.000 1.054 58 H CA 1.970 58.047 56.048 0.048 0.000 1.296 58 H CB 0.763 30.572 29.762 0.078 0.000 1.395 58 H HN 0.519 8.653 8.280 -0.243 0.000 0.502 59 H N -4.039 115.080 119.070 0.083 0.000 3.177 59 H HA 0.250 4.798 4.556 -0.013 0.000 0.314 59 H C -1.208 173.886 175.328 -0.390 0.000 1.059 59 H CA -0.421 55.564 56.048 -0.106 0.000 1.515 59 H CB -0.726 28.944 29.762 -0.153 0.000 1.672 59 H HN -0.200 8.016 8.280 -0.107 0.000 0.514 60 H N 5.317 124.334 119.070 -0.088 0.000 2.825 60 H HA 0.198 4.606 4.556 -0.247 0.000 0.226 60 H C -0.275 175.055 175.328 0.004 0.000 1.414 60 H CA 0.114 56.098 56.048 -0.106 0.000 1.198 60 H CB 0.488 30.267 29.762 0.029 0.000 2.013 60 H HN 0.146 8.502 8.280 0.127 0.000 0.530 61 H N -0.906 118.215 119.070 0.084 0.000 4.702 61 H HA -0.504 4.080 4.556 0.045 0.000 0.069 61 H C -0.471 174.880 175.328 0.039 0.000 0.593 61 H CA 2.584 58.664 56.048 0.054 0.000 1.050 61 H CB -0.493 29.295 29.762 0.042 0.000 0.788 61 H HN 0.387 8.493 8.280 -0.289 0.000 0.820 62 L N -2.862 118.465 121.223 0.174 0.000 1.268 62 L HA 0.056 4.420 4.340 0.039 0.000 0.077 62 L C -2.115 174.748 176.870 -0.012 0.000 1.481 62 L CA 0.872 55.747 54.840 0.058 0.000 1.138 62 L CB 1.903 43.989 42.059 0.045 0.000 2.323 62 L HN 0.284 8.613 8.230 0.230 0.039 0.449 63 D N -1.647 118.751 120.400 -0.002 0.000 2.583 63 D HA 0.209 4.782 4.640 -0.112 0.000 0.248 63 D C -0.648 175.633 176.300 -0.031 0.000 1.209 63 D CA -0.894 53.073 54.000 -0.056 0.000 0.848 63 D CB 1.288 42.047 40.800 -0.067 0.000 1.431 63 D HN -0.612 7.778 8.370 0.034 0.000 0.436 64 Q N 1.263 121.034 119.800 -0.048 0.000 2.112 64 Q HA -0.335 3.997 4.340 -0.013 0.000 0.206 64 Q C -0.553 175.419 176.000 -0.047 0.000 0.987 64 Q CA 1.902 57.684 55.803 -0.036 0.000 0.858 64 Q CB 0.337 29.047 28.738 -0.046 0.000 0.905 64 Q HN 0.183 8.408 8.270 -0.074 0.000 0.420 65 Q N -2.797 116.970 119.800 -0.054 0.000 3.213 65 Q HA -0.141 4.168 4.340 -0.052 0.000 0.028 65 Q C -2.212 173.753 176.000 -0.058 0.000 1.698 65 Q CA -0.221 55.549 55.803 -0.055 0.000 0.249 65 Q CB 0.173 28.876 28.738 -0.058 0.000 0.584 65 Q HN -0.432 8.148 8.270 -0.057 -0.344 0.322 66 P HA 0.040 4.420 4.420 -0.068 0.000 0.268 66 P C -0.126 177.142 177.300 -0.053 0.000 1.205 66 P CA 0.091 63.155 63.100 -0.060 0.000 0.771 66 P CB 0.954 32.620 31.700 -0.056 0.000 0.858 67 A N 3.654 126.443 122.820 -0.051 0.000 1.901 67 A HA -0.201 4.092 4.320 -0.045 0.000 0.210 67 A C -0.290 177.269 177.584 -0.040 0.000 1.208 67 A CA 1.450 53.461 52.037 -0.045 0.000 0.644 67 A CB 0.121 19.096 19.000 -0.041 0.000 0.863 67 A HN 0.596 8.713 8.150 -0.056 0.000 0.454 68 A N -1.017 121.777 122.820 -0.043 0.000 1.721 68 A HA 0.032 4.331 4.320 -0.035 0.000 0.162 68 A C -0.515 177.040 177.584 -0.048 0.000 1.771 68 A CA -0.096 51.916 52.037 -0.040 0.000 1.560 68 A CB -0.083 18.895 19.000 -0.037 0.000 1.297 68 A HN -0.257 7.864 8.150 -0.048 0.000 0.965 69 Q N -0.421 119.342 119.800 -0.061 0.000 2.201 69 Q HA 0.048 4.342 4.340 -0.077 0.000 0.217 69 Q C -1.111 174.829 176.000 -0.100 0.000 0.860 69 Q CA -0.620 55.129 55.803 -0.090 0.000 0.984 69 Q CB 0.084 28.753 28.738 -0.115 0.000 1.095 69 Q HN 0.191 8.427 8.270 -0.057 0.000 0.477 70 R N -2.461 117.995 120.500 -0.073 0.000 3.301 70 R HA -0.293 3.992 4.340 -0.091 0.000 0.249 70 R C -1.117 175.149 176.300 -0.058 0.000 0.964 70 R CA 0.515 56.566 56.100 -0.082 0.000 0.653 70 R CB -2.408 27.843 30.300 -0.082 0.000 1.043 70 R HN 0.023 8.165 8.270 -0.066 0.089 0.454 71 T N -5.100 109.435 114.554 -0.032 0.000 2.898 71 T HA -0.340 4.162 4.350 0.080 -0.103 0.331 71 T C -0.268 174.494 174.700 0.104 0.000 1.085 71 T CA 1.253 63.385 62.100 0.053 0.000 1.129 71 T CB 0.613 69.486 68.868 0.008 0.000 1.054 71 T HN -0.587 7.621 8.240 -0.051 0.001 0.540 72 Y N 1.781 122.045 120.300 -0.061 0.000 2.488 72 Y HA -0.018 4.516 4.550 -0.027 0.000 0.325 72 Y C 0.471 176.364 175.900 -0.011 0.000 1.204 72 Y CA -0.587 57.498 58.100 -0.025 0.000 1.229 72 Y CB 1.633 40.093 38.460 -0.000 0.000 1.274 72 Y HN 0.416 8.794 8.280 0.347 0.110 0.493 73 A N -0.161 122.731 122.820 0.119 0.000 1.887 73 A HA 0.015 4.364 4.320 0.048 0.000 0.212 73 A C -1.319 176.316 177.584 0.085 0.000 1.198 73 A CA 1.003 53.080 52.037 0.067 0.000 0.628 73 A CB 0.992 20.006 19.000 0.023 0.000 0.847 73 A HN 0.731 8.938 8.150 0.096 0.000 0.449 74 K N -2.793 117.677 120.400 0.116 0.000 2.443 74 K HA 0.374 4.735 4.320 0.068 0.000 0.251 74 K C -2.105 174.571 176.600 0.128 0.000 0.972 74 K CA -1.408 54.935 56.287 0.093 0.000 0.833 74 K CB 3.522 36.058 32.500 0.061 0.000 1.317 74 K HN -0.774 7.563 8.250 0.145 0.000 0.441 75 A N 2.596 125.465 122.820 0.082 0.000 2.532 75 A HA 0.387 4.941 4.320 0.142 -0.149 0.296 75 A C -2.824 174.753 177.584 -0.012 0.000 1.058 75 A CA -0.090 52.013 52.037 0.109 0.000 0.729 75 A CB 3.145 22.289 19.000 0.240 0.000 1.285 75 A HN 0.150 8.322 8.150 0.037 0.000 0.396 76 I N 1.438 122.027 120.570 0.033 0.000 2.509 76 I HA 0.293 4.390 4.170 -0.121 0.000 0.293 76 I C -1.804 174.330 176.117 0.029 0.000 1.020 76 I CA -1.510 59.772 61.300 -0.031 0.000 1.088 76 I CB 3.647 41.644 38.000 -0.004 0.000 1.267 76 I HN 0.591 8.762 8.210 0.109 0.104 0.430 77 L N 7.430 128.630 121.223 -0.038 0.000 2.353 77 L HA 0.343 4.973 4.340 0.227 -0.154 0.269 77 L C -1.002 175.916 176.870 0.080 0.000 1.085 77 L CA -1.232 53.668 54.840 0.100 0.000 0.938 77 L CB 0.155 42.281 42.059 0.112 0.000 1.312 77 L HN 0.469 8.707 8.230 -0.133 -0.089 0.429 78 E N 6.820 127.075 120.200 0.092 0.000 2.003 78 E HA 0.017 4.520 4.350 0.049 -0.123 0.279 78 E C -0.940 175.727 176.600 0.111 0.000 1.132 78 E CA -0.101 56.345 56.400 0.076 0.000 0.888 78 E CB -0.539 29.197 29.700 0.060 0.000 1.056 78 E HN -0.289 8.138 8.360 0.110 0.000 0.399 79 V N -0.748 119.251 119.914 0.143 0.000 3.103 79 V HA 0.468 4.674 4.120 0.144 0.000 0.318 79 V C -0.932 175.257 176.094 0.158 0.000 1.114 79 V CA -3.226 59.172 62.300 0.164 0.000 1.020 79 V CB 2.106 34.044 31.823 0.191 0.000 1.085 79 V HN 0.581 8.857 8.190 0.144 0.000 0.446 80 C N 0.518 119.882 119.300 0.106 0.000 3.230 80 C HA 0.381 5.032 4.460 0.073 -0.147 0.300 80 C C -0.174 174.806 174.990 -0.016 0.000 1.292 80 C CA -1.093 57.958 59.018 0.055 0.000 1.707 80 C CB -0.239 27.523 27.740 0.037 0.000 2.181 80 C HN 0.650 8.944 8.230 0.106 0.000 0.655 81 T N -1.921 112.622 114.554 -0.018 0.000 5.060 81 T HA -0.429 3.900 4.350 -0.036 0.000 0.309 81 T C 0.341 174.990 174.700 -0.084 0.000 1.248 81 T CA 1.465 63.506 62.100 -0.099 0.000 2.322 81 T CB -2.833 65.850 68.868 -0.310 0.000 1.982 81 T HN -0.144 8.124 8.240 0.045 0.000 0.955 82 C N -3.572 115.700 119.300 -0.046 0.000 2.799 82 C HA 0.208 4.634 4.460 -0.057 0.000 0.267 82 C C 0.767 175.724 174.990 -0.056 0.000 1.257 82 C CA -0.432 58.557 59.018 -0.048 0.000 1.702 82 C CB -0.384 27.329 27.740 -0.045 0.000 1.934 82 C HN 0.298 8.450 8.230 -0.025 0.063 0.594 83 K N 0.428 120.777 120.400 -0.085 0.000 2.476 83 K HA -0.058 4.061 4.320 -0.335 0.000 0.196 83 K C 0.529 177.032 176.600 -0.162 0.000 1.025 83 K CA -0.627 55.490 56.287 -0.284 0.000 1.138 83 K CB -2.169 29.992 32.500 -0.566 0.000 0.860 83 K HN -0.333 7.846 8.250 -0.038 0.048 0.515 84 F N 1.181 121.030 119.950 -0.169 0.000 2.287 84 F HA -0.280 4.195 4.527 -0.087 0.000 0.301 84 F C 0.834 176.571 175.800 -0.105 0.000 1.069 84 F CA 2.266 60.198 58.000 -0.113 0.000 1.372 84 F CB 0.085 39.026 39.000 -0.098 0.000 1.056 84 F HN -0.255 8.037 8.300 0.155 0.100 0.523 85 R N -1.447 119.021 120.500 -0.055 0.000 2.062 85 R HA -0.173 4.112 4.340 -0.092 0.000 0.226 85 R C 1.120 177.335 176.300 -0.142 0.000 1.125 85 R CA 2.215 58.256 56.100 -0.098 0.000 0.966 85 R CB -0.321 29.941 30.300 -0.064 0.000 0.861 85 R HN -0.237 7.969 8.270 -0.031 0.045 0.433 86 A N -1.916 120.760 122.820 -0.240 0.000 1.855 86 A HA 0.007 4.287 4.320 -0.066 0.000 0.213 86 A C 0.478 178.074 177.584 0.021 0.000 1.195 86 A CA 1.888 53.799 52.037 -0.210 0.000 0.610 86 A CB 0.520 19.216 19.000 -0.507 0.000 0.837 86 A HN -0.476 7.410 8.150 -0.317 0.073 0.444 87 Y N -4.140 116.147 120.300 -0.022 0.000 2.723 87 Y HA 0.490 5.027 4.550 -0.022 0.000 0.374 87 Y C -1.896 173.953 175.900 -0.086 0.000 1.062 87 Y CA -5.011 53.076 58.100 -0.022 0.000 1.321 87 Y CB -1.845 36.632 38.460 0.030 0.000 1.405 87 Y HN 0.083 7.900 8.280 -0.600 0.103 0.583 88 P HA -0.128 3.891 4.420 -0.762 -0.056 0.228 88 P C 0.017 177.173 177.300 -0.239 0.000 1.151 88 P CA 1.808 64.652 63.100 -0.427 0.000 0.770 88 P CB -0.332 31.087 31.700 -0.468 0.000 0.786 89 Q N -3.473 116.304 119.800 -0.037 0.000 2.163 89 Q HA -0.132 4.217 4.340 0.014 0.000 0.198 89 Q C 1.349 177.427 176.000 0.129 0.000 0.954 89 Q CA 1.695 57.526 55.803 0.046 0.000 0.851 89 Q CB -0.567 28.219 28.738 0.080 0.000 0.928 89 Q HN 0.147 8.360 8.270 0.017 0.068 0.459 90 I N 1.750 122.416 120.570 0.161 0.000 2.032 90 I HA -0.577 3.860 4.170 0.445 0.000 0.228 90 I C 2.133 178.098 176.117 -0.254 0.000 1.030 90 I CA 3.451 64.857 61.300 0.176 0.000 1.318 90 I CB -0.274 37.865 38.000 0.232 0.000 1.049 90 I HN -0.732 7.579 8.210 0.167 0.000 0.387 91 Q N -0.711 119.009 119.800 -0.132 0.000 2.268 91 Q HA -0.452 3.659 4.340 -0.381 0.000 0.210 91 Q C 1.989 177.898 176.000 -0.152 0.000 0.988 91 Q CA 3.357 59.056 55.803 -0.173 0.000 0.883 91 Q CB -0.321 28.494 28.738 0.128 0.000 0.911 91 Q HN 0.110 8.405 8.270 0.042 0.000 0.430 92 A N -1.152 121.651 122.820 -0.027 0.000 1.873 92 A HA -0.296 4.093 4.320 0.115 0.000 0.218 92 A C 2.054 179.662 177.584 0.040 0.000 1.193 92 A CA 2.805 54.869 52.037 0.046 0.000 0.629 92 A CB -0.907 18.125 19.000 0.053 0.000 0.826 92 A HN -0.064 7.944 8.150 -0.010 0.136 0.447 93 F N -3.818 116.190 119.950 0.096 0.000 2.234 93 F HA -0.263 4.302 4.527 0.063 0.000 0.299 93 F C 1.389 177.225 175.800 0.060 0.000 1.087 93 F CA 1.459 59.505 58.000 0.077 0.000 1.340 93 F CB -0.968 38.088 39.000 0.093 0.000 1.031 93 F HN -0.495 7.843 8.300 0.063 0.000 0.500 94 I N -0.118 120.087 120.570 -0.609 0.000 2.286 94 I HA -0.589 3.535 4.170 -0.077 0.000 0.248 94 I C 2.238 178.312 176.117 -0.072 0.000 1.115 94 I CA 3.364 64.478 61.300 -0.310 0.000 1.392 94 I CB -0.596 37.166 38.000 -0.396 0.000 1.065 94 I HN -0.860 6.526 8.210 -1.200 0.104 0.418 95 Q N -3.027 116.739 119.800 -0.057 0.000 2.245 95 Q HA -0.267 4.065 4.340 -0.013 0.000 0.201 95 Q C 1.641 177.657 176.000 0.026 0.000 0.955 95 Q CA 1.793 57.594 55.803 -0.004 0.000 0.870 95 Q CB 0.091 28.841 28.738 0.021 0.000 0.945 95 Q HN 0.254 8.247 8.270 -0.098 0.219 0.461 96 S N -1.983 113.751 115.700 0.056 0.000 2.348 96 S HA -0.258 4.248 4.470 0.060 0.000 0.221 96 S C 0.771 175.398 174.600 0.045 0.000 1.033 96 S CA 2.253 60.495 58.200 0.071 0.000 1.010 96 S CB 0.745 64.017 63.200 0.121 0.000 0.891 96 S HN -0.327 7.863 8.310 0.065 0.159 0.442 97 G N -2.371 106.449 108.800 0.034 0.000 2.227 97 G HA2 -0.305 3.639 3.960 -0.027 0.000 0.168 97 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.168 97 G C 0.905 175.757 174.900 -0.080 0.000 1.006 97 G CA 0.029 45.120 45.100 -0.015 0.000 0.684 97 G HN -0.408 7.920 8.290 0.063 0.000 0.489 98 R N 0.798 121.260 120.500 -0.064 0.000 2.081 98 R HA -0.064 4.207 4.340 -0.116 0.000 0.235 98 R C -0.275 175.501 176.300 -0.874 0.000 1.131 98 R CA 3.264 59.243 56.100 -0.202 0.000 0.960 98 R CB -2.236 28.066 30.300 0.002 0.000 0.856 98 R HN -0.309 7.982 8.270 0.036 0.000 0.436 99 P HA -0.076 3.034 4.420 -2.183 0.000 0.225 99 P C 0.919 177.840 177.300 -0.631 0.000 1.156 99 P CA 2.108 64.621 63.100 -0.979 0.000 0.787 99 P CB -0.850 30.783 31.700 -0.112 0.000 0.802 100 A N -3.412 119.194 122.820 -0.357 0.000 2.015 100 A HA -0.224 4.012 4.320 -0.139 0.000 0.219 100 A C 0.552 178.053 177.584 -0.140 0.000 1.163 100 A CA 2.191 54.120 52.037 -0.180 0.000 0.646 100 A CB -0.731 18.210 19.000 -0.099 0.000 0.806 100 A HN 0.333 8.160 8.150 -0.302 0.142 0.448 101 K N -4.413 115.869 120.400 -0.198 0.000 2.366 101 K HA -0.120 4.221 4.320 0.035 0.000 0.198 101 K C -0.095 176.657 176.600 0.253 0.000 1.044 101 K CA 0.651 56.954 56.287 0.026 0.000 0.973 101 K CB 0.093 32.652 32.500 0.099 0.000 0.767 101 K HN -0.722 7.171 8.250 -0.376 0.132 0.475 102 F N -1.048 118.910 119.950 0.014 0.000 2.404 102 F HA 0.307 4.841 4.527 0.012 0.000 0.359 102 F C -0.331 175.456 175.800 -0.022 0.000 1.134 102 F CA -4.762 53.239 58.000 0.002 0.000 1.160 102 F CB -1.477 37.524 39.000 0.003 0.000 1.186 102 F HN -0.734 7.221 8.300 -0.278 0.178 0.526 103 P HA -0.145 4.301 4.420 0.043 0.000 0.219 103 P C 0.698 178.026 177.300 0.047 0.000 1.150 103 P CA 1.963 65.103 63.100 0.067 0.000 0.814 103 P CB 0.447 32.175 31.700 0.047 0.000 0.787 104 N N -2.535 116.203 118.700 0.064 0.000 2.521 104 N HA -0.120 4.639 4.740 0.030 0.000 0.188 104 N C -1.594 173.925 175.510 0.015 0.000 1.146 104 N CA 1.041 54.117 53.050 0.043 0.000 0.893 104 N CB 0.148 38.667 38.487 0.054 0.000 0.975 104 N HN 0.182 8.595 8.380 0.090 0.021 0.451 105 L N -2.777 118.447 121.223 0.001 0.000 2.341 105 L HA 0.702 5.139 4.340 -0.218 -0.228 0.278 105 L C -0.902 175.887 176.870 -0.136 0.000 1.005 105 L CA -1.381 53.373 54.840 -0.143 0.000 0.818 105 L CB 1.941 43.896 42.059 -0.174 0.000 1.259 105 L HN -0.862 7.204 8.230 0.060 0.199 0.418 106 Q N 7.554 127.251 119.800 -0.171 0.000 1.990 106 Q HA -0.146 4.127 4.340 -0.113 0.000 0.195 106 Q C 0.415 176.307 176.000 -0.180 0.000 0.977 106 Q CA 1.188 56.906 55.803 -0.142 0.000 0.828 106 Q CB 1.175 29.845 28.738 -0.114 0.000 0.896 106 Q HN 0.140 8.285 8.270 -0.209 0.000 0.447 107 I N -3.050 117.406 120.570 -0.190 0.000 5.958 107 I HA -0.267 3.965 4.170 -0.106 -0.126 0.126 107 I C -1.645 174.267 176.117 -0.342 0.000 1.819 107 I CA -0.020 61.169 61.300 -0.184 0.000 2.037 107 I CB -2.921 34.989 38.000 -0.150 0.000 3.416 107 I HN 0.071 8.246 8.210 -0.183 -0.074 0.169 108 K N 0.097 120.346 120.400 -0.252 0.000 2.126 108 K HA -0.047 3.975 4.320 -0.496 0.000 0.257 108 K C -0.784 175.690 176.600 -0.210 0.000 1.007 108 K CA -0.385 55.715 56.287 -0.312 0.000 0.928 108 K CB 1.727 34.148 32.500 -0.132 0.000 1.013 108 K HN -0.114 8.048 8.250 -0.146 0.000 0.473 109 Y N 0.489 120.782 120.300 -0.012 0.000 2.723 109 Y HA 0.182 4.898 4.550 -0.009 -0.172 0.374 109 Y C -0.056 175.840 175.900 -0.007 0.000 1.062 109 Y CA -3.046 55.046 58.100 -0.014 0.000 1.321 109 Y CB -1.546 36.897 38.460 -0.029 0.000 1.405 109 Y HN 0.209 8.356 8.280 -0.221 0.000 0.583 110 V N 1.261 121.249 119.914 0.122 0.000 3.212 110 V HA -0.425 3.726 4.120 0.052 0.000 0.280 110 V C 1.566 177.702 176.094 0.069 0.000 1.369 110 V CA 1.062 63.406 62.300 0.074 0.000 1.428 110 V CB 0.913 32.773 31.823 0.062 0.000 0.980 110 V HN -0.694 7.508 8.190 0.112 0.056 0.527 111 R N 6.029 126.556 120.500 0.045 0.000 2.159 111 R HA -0.294 4.066 4.340 0.033 0.000 0.249 111 R C -0.008 176.310 176.300 0.029 0.000 1.136 111 R CA 2.178 58.298 56.100 0.033 0.000 0.951 111 R CB -0.200 30.114 30.300 0.023 0.000 0.876 111 R HN 0.521 8.814 8.270 0.038 0.000 0.440 112 G N -3.932 104.887 108.800 0.031 0.000 3.870 112 G HA2 -0.058 3.917 3.960 0.025 0.000 0.239 112 G HA3 -0.058 3.910 3.960 0.015 0.000 0.239 112 G C -2.040 172.877 174.900 0.029 0.000 3.909 112 G CA -0.309 44.805 45.100 0.024 0.000 0.525 112 G HN -0.090 8.221 8.290 0.035 0.001 0.243 113 L N -0.759 120.489 121.223 0.042 0.000 2.422 113 L HA 0.556 4.919 4.340 0.037 0.000 0.263 113 L C -1.163 175.746 176.870 0.065 0.000 1.110 113 L CA -2.073 52.795 54.840 0.046 0.000 1.065 113 L CB 2.449 44.534 42.059 0.044 0.000 1.701 113 L HN -0.444 7.816 8.230 0.051 0.000 0.548 114 D N -2.573 117.871 120.400 0.074 0.000 2.193 114 D HA 0.167 4.891 4.640 0.140 0.000 0.249 114 D C -2.057 174.314 176.300 0.119 0.000 1.034 114 D CA -2.951 51.117 54.000 0.113 0.000 0.902 114 D CB 0.126 40.987 40.800 0.103 0.000 1.182 114 D HN -0.215 8.189 8.370 0.058 0.000 0.436 115 P HA -0.096 4.558 4.420 0.162 -0.136 0.264 115 P C -1.647 175.716 177.300 0.105 0.000 1.229 115 P CA 0.117 63.316 63.100 0.164 0.000 0.780 115 P CB -0.039 31.797 31.700 0.227 0.000 0.808 116 V N 5.034 125.010 119.914 0.104 0.000 2.623 116 V HA 0.414 4.672 4.120 0.010 -0.131 0.304 116 V C -0.829 175.347 176.094 0.136 0.000 1.054 116 V CA -1.802 60.534 62.300 0.061 0.000 0.882 116 V CB 3.856 35.688 31.823 0.015 0.000 1.002 116 V HN -0.444 7.821 8.190 0.124 0.000 0.424 117 V N 3.664 123.665 119.914 0.144 0.000 2.572 117 V HA 0.052 4.498 4.120 0.544 0.000 0.291 117 V C -1.196 175.041 176.094 0.238 0.000 1.039 117 V CA -0.359 62.126 62.300 0.309 0.000 1.055 117 V CB 0.001 31.927 31.823 0.171 0.000 0.969 117 V HN 0.352 8.569 8.190 0.044 0.000 0.482 118 K N 5.168 125.762 120.400 0.324 0.000 2.443 118 K HA 0.734 5.403 4.320 0.154 -0.257 0.252 118 K C -1.328 175.412 176.600 0.233 0.000 0.933 118 K CA -2.010 54.401 56.287 0.206 0.000 0.792 118 K CB 3.587 36.168 32.500 0.136 0.000 1.185 118 K HN 0.003 8.536 8.250 0.471 0.000 0.425 119 L N 4.783 126.103 121.223 0.163 0.000 2.324 119 L HA 0.302 4.846 4.340 0.173 -0.100 0.274 119 L C -1.382 175.616 176.870 0.213 0.000 1.012 119 L CA -0.545 54.382 54.840 0.146 0.000 0.859 119 L CB -0.247 41.751 42.059 -0.103 0.000 1.224 119 L HN 0.202 8.515 8.230 0.139 0.000 0.429 120 L N 2.616 123.949 121.223 0.183 0.000 2.544 120 L HA 0.684 5.264 4.340 0.143 -0.155 0.256 120 L C 0.787 177.744 176.870 0.146 0.000 1.097 120 L CA -0.649 54.278 54.840 0.146 0.000 0.812 120 L CB 1.844 43.958 42.059 0.092 0.000 1.440 120 L HN 0.137 8.359 8.230 0.163 0.106 0.496 121 D N -1.836 118.614 120.400 0.085 0.000 2.716 121 D HA -0.054 4.615 4.640 0.047 0.000 0.273 121 D C 0.078 176.397 176.300 0.032 0.000 1.024 121 D CA 1.585 55.613 54.000 0.046 0.000 0.944 121 D CB 1.590 42.401 40.800 0.018 0.000 1.186 121 D HN 0.136 8.549 8.370 0.072 0.000 0.485 122 A N -1.824 121.014 122.820 0.030 0.000 2.557 122 A HA 0.026 4.359 4.320 0.022 0.000 0.183 122 A C 0.250 177.845 177.584 0.019 0.000 1.851 122 A CA 0.967 53.016 52.037 0.021 0.000 1.521 122 A CB -0.639 18.368 19.000 0.012 0.000 1.343 122 A HN -0.392 7.778 8.150 0.034 0.000 0.335 123 S N 0.379 116.090 115.700 0.018 0.000 2.436 123 S HA -0.028 4.450 4.470 0.014 0.000 0.228 123 S C 1.190 175.802 174.600 0.020 0.000 1.014 123 S CA 0.527 58.737 58.200 0.016 0.000 0.950 123 S CB 0.235 63.444 63.200 0.014 0.000 0.784 123 S HN 0.272 8.593 8.310 0.018 0.000 0.504 124 G N 0.022 108.839 108.800 0.027 0.000 2.173 124 G HA2 -0.137 3.843 3.960 0.034 0.000 0.142 124 G HA3 -0.137 3.838 3.960 0.024 0.000 0.142 124 G C -0.563 174.358 174.900 0.036 0.000 1.019 124 G CA -0.504 44.614 45.100 0.030 0.000 0.699 124 G HN -0.487 7.799 8.290 0.030 0.022 0.495 125 K N 0.550 120.973 120.400 0.038 0.000 1.988 125 K HA -0.233 4.107 4.320 0.033 0.000 0.221 125 K C -0.966 175.666 176.600 0.052 0.000 1.053 125 K CA 1.840 58.151 56.287 0.041 0.000 0.959 125 K CB 0.241 32.766 32.500 0.041 0.000 0.728 125 K HN -0.108 8.163 8.250 0.035 0.000 0.447 126 V N -6.043 113.914 119.914 0.072 0.000 3.205 126 V HA -0.224 4.065 4.120 0.106 -0.105 0.437 126 V C -1.031 175.126 176.094 0.105 0.000 0.680 126 V CA 0.441 62.794 62.300 0.089 0.000 1.948 126 V CB -0.943 30.920 31.823 0.067 0.000 2.424 126 V HN -0.305 7.931 8.190 0.077 0.000 0.489 127 Q N 3.456 123.350 119.800 0.157 0.000 1.990 127 Q HA -0.192 4.236 4.340 0.147 0.000 0.200 127 Q C 0.527 176.627 176.000 0.165 0.000 0.980 127 Q CA 2.228 58.148 55.803 0.195 0.000 0.832 127 Q CB 0.802 29.767 28.738 0.379 0.000 0.897 127 Q HN 0.730 9.010 8.270 0.183 0.100 0.427 128 E N -0.980 119.311 120.200 0.151 0.000 2.216 128 E HA 0.207 4.615 4.350 0.097 0.000 0.260 128 E C -1.825 174.820 176.600 0.076 0.000 0.880 128 E CA -0.873 55.594 56.400 0.110 0.000 0.765 128 E CB 2.164 31.945 29.700 0.135 0.000 1.174 128 E HN -0.676 7.780 8.360 0.160 0.000 0.417 129 T N 6.488 121.054 114.554 0.020 0.000 2.842 129 T HA 0.800 5.428 4.350 0.014 -0.269 0.308 129 T C -0.888 173.726 174.700 -0.144 0.000 1.041 129 T CA -0.386 61.701 62.100 -0.023 0.000 0.964 129 T CB 0.605 69.466 68.868 -0.013 0.000 0.972 129 T HN 0.322 8.570 8.240 0.014 0.000 0.460 130 L N 7.171 128.260 121.223 -0.224 0.000 2.362 130 L HA 0.361 4.332 4.340 -0.615 0.000 0.275 130 L C -1.097 175.485 176.870 -0.480 0.000 0.998 130 L CA -1.560 52.949 54.840 -0.551 0.000 0.820 130 L CB 2.782 44.340 42.059 -0.836 0.000 1.270 130 L HN 0.256 8.413 8.230 -0.121 0.000 0.415 131 S N 2.448 117.810 115.700 -0.563 0.000 2.510 131 S HA -0.013 4.338 4.470 -0.199 0.000 0.279 131 S C 0.536 174.944 174.600 -0.319 0.000 1.284 131 S CA 0.601 58.594 58.200 -0.346 0.000 1.059 131 S CB 0.264 63.296 63.200 -0.280 0.000 0.901 131 S HN 0.478 8.371 8.310 -0.694 0.000 0.491 132 I N 1.141 121.629 120.570 -0.136 0.000 3.736 132 I HA 0.449 4.627 4.170 0.014 0.000 0.338 132 I C 0.260 176.278 176.117 -0.166 0.000 1.558 132 I CA -1.320 59.949 61.300 -0.052 0.000 1.147 132 I CB -0.454 37.572 38.000 0.043 0.000 1.275 132 I HN 0.222 8.380 8.210 -0.086 0.000 0.454 133 T N -2.170 112.219 114.554 -0.276 0.000 3.148 133 T HA -0.078 3.488 4.350 -1.306 0.000 0.253 133 T C 0.217 174.557 174.700 -0.601 0.000 1.134 133 T CA 1.579 63.250 62.100 -0.715 0.000 1.051 133 T CB 0.442 69.085 68.868 -0.376 0.000 0.959 133 T HN -0.284 7.767 8.240 -0.189 0.076 0.525 134 K N -4.159 116.105 120.400 -0.227 0.000 2.256 134 K HA -0.008 4.233 4.320 -0.132 0.000 0.130 134 K C 0.635 177.258 176.600 0.038 0.000 2.157 134 K CA 0.066 56.295 56.287 -0.096 0.000 1.240 134 K CB -0.967 31.501 32.500 -0.053 0.000 2.378 134 K HN -0.720 7.381 8.250 -0.123 0.075 0.491 135 W N 1.194 122.405 121.300 -0.148 0.000 2.246 135 W HA -0.330 4.259 4.660 -0.117 0.000 0.353 135 W C 1.100 177.538 176.519 -0.135 0.000 1.487 135 W CA 2.935 60.198 57.345 -0.137 0.000 1.470 135 W CB -0.232 29.133 29.460 -0.158 0.000 1.050 135 W HN 0.109 8.405 8.180 0.192 0.000 0.471 136 N N -5.070 113.650 118.700 0.034 0.000 2.128 136 N HA -0.060 4.602 4.740 -0.129 0.000 0.276 136 N C -0.659 174.825 175.510 -0.044 0.000 1.008 136 N CA 0.492 53.484 53.050 -0.096 0.000 0.762 136 N CB 0.638 38.997 38.487 -0.213 0.000 1.811 136 N HN -0.388 8.074 8.380 0.137 0.000 0.722 137 T N 0.723 115.277 114.554 0.000 0.000 0.541 137 T HA -0.396 3.995 4.350 0.068 0.000 0.774 137 T C -0.431 174.269 174.700 0.000 0.000 0.992 137 T CA 1.664 63.783 62.100 0.033 0.000 4.077 137 T CB 0.223 69.123 68.868 0.053 0.000 2.303 137 T HN -0.431 7.828 8.240 0.032 0.000 0.398 138 D N -0.235 120.179 120.400 0.024 0.000 4.539 138 D HA -0.468 4.160 4.640 -0.020 0.000 0.229 138 D C 1.297 177.549 176.300 -0.080 0.000 0.808 138 D CA 3.270 57.258 54.000 -0.021 0.000 1.904 138 D CB -0.463 40.339 40.800 0.004 0.000 1.096 138 D HN 0.376 8.806 8.370 0.101 0.000 0.404 139 T N 1.037 115.550 114.554 -0.069 0.000 2.822 139 T HA -0.348 3.966 4.350 -0.061 0.000 0.270 139 T C 1.276 175.917 174.700 -0.099 0.000 1.064 139 T CA 3.998 66.050 62.100 -0.081 0.000 1.131 139 T CB -0.164 68.644 68.868 -0.100 0.000 0.858 139 T HN -0.032 8.155 8.240 -0.058 0.018 0.483 140 V N 0.918 120.761 119.914 -0.118 0.000 2.332 140 V HA -0.467 3.533 4.120 -0.199 0.000 0.248 140 V C 0.737 176.761 176.094 -0.116 0.000 1.055 140 V CA 3.671 65.890 62.300 -0.136 0.000 1.038 140 V CB 0.230 32.009 31.823 -0.074 0.000 0.651 140 V HN -0.800 7.164 8.190 -0.097 0.168 0.450 141 E N -1.015 119.061 120.200 -0.206 0.000 2.130 141 E HA -0.484 3.786 4.350 -0.133 0.000 0.196 141 E C 1.832 178.462 176.600 0.050 0.000 0.998 141 E CA 3.308 59.581 56.400 -0.212 0.000 0.806 141 E CB -0.425 28.961 29.700 -0.524 0.000 0.738 141 E HN -0.151 7.954 8.360 -0.256 0.102 0.459 142 E N -1.252 118.937 120.200 -0.019 0.000 2.152 142 E HA -0.284 4.054 4.350 -0.021 0.000 0.192 142 E C 1.987 178.567 176.600 -0.034 0.000 0.983 142 E CA 2.244 58.634 56.400 -0.017 0.000 0.818 142 E CB -0.190 29.499 29.700 -0.017 0.000 0.758 142 E HN -0.855 7.359 8.360 -0.062 0.109 0.467 143 F N 1.410 121.187 119.950 -0.287 0.000 2.087 143 F HA -0.396 3.832 4.527 -0.499 0.000 0.299 143 F C 1.793 177.322 175.800 -0.452 0.000 1.100 143 F CA 3.241 60.937 58.000 -0.507 0.000 1.226 143 F CB -0.416 38.165 39.000 -0.698 0.000 0.983 143 F HN -0.234 7.920 8.300 0.010 0.152 0.479 144 F N -2.434 117.429 119.950 -0.144 0.000 2.053 144 F HA -0.442 3.904 4.527 -0.302 0.000 0.292 144 F C 1.816 177.416 175.800 -0.333 0.000 1.125 144 F CA 3.751 61.630 58.000 -0.202 0.000 1.193 144 F CB -0.709 38.320 39.000 0.048 0.000 0.996 144 F HN -0.652 7.549 8.300 -0.164 0.001 0.470 145 E N -1.393 118.575 120.200 -0.386 0.000 2.233 145 E HA -0.434 3.275 4.350 -1.069 0.000 0.199 145 E C 1.509 177.918 176.600 -0.319 0.000 1.004 145 E CA 2.849 58.788 56.400 -0.769 0.000 0.819 145 E CB -0.740 28.406 29.700 -0.925 0.000 0.738 145 E HN -0.492 7.730 8.360 -0.232 0.000 0.478 146 T N -3.232 111.222 114.554 -0.167 0.000 2.904 146 T HA -0.142 4.167 4.350 -0.069 0.000 0.243 146 T C 1.334 176.036 174.700 0.003 0.000 1.024 146 T CA 2.673 64.743 62.100 -0.049 0.000 1.158 146 T CB 0.552 69.446 68.868 0.044 0.000 0.867 146 T HN -0.345 7.753 8.240 -0.165 0.043 0.429 147 H N 0.360 119.270 119.070 -0.266 0.000 2.521 147 H HA -0.142 4.314 4.556 -0.166 0.000 0.286 147 H C 0.003 175.255 175.328 -0.127 0.000 1.034 147 H CA 2.229 58.109 56.048 -0.279 0.000 1.278 147 H CB 0.634 29.981 29.762 -0.691 0.000 1.386 147 H HN -0.242 7.909 8.280 -0.031 0.110 0.567 148 L N -2.085 119.139 121.223 0.002 0.000 2.440 148 L HA 0.259 4.645 4.340 0.077 0.000 0.262 148 L C -0.415 176.447 176.870 -0.013 0.000 1.072 148 L CA -1.307 53.546 54.840 0.022 0.000 0.798 148 L CB 1.613 43.686 42.059 0.024 0.000 1.307 148 L HN 0.036 8.091 8.230 -0.046 0.148 0.475 149 A N -1.447 121.373 122.820 0.001 0.000 2.311 149 A HA 0.152 4.457 4.320 -0.025 0.000 0.306 149 A C -0.515 177.064 177.584 -0.008 0.000 1.189 149 A CA -1.300 50.731 52.037 -0.010 0.000 0.791 149 A CB 1.266 20.267 19.000 0.002 0.000 1.172 149 A HN 0.309 8.472 8.150 0.022 0.000 0.481 150 K N 5.402 125.790 120.400 -0.020 0.000 2.408 150 K HA -0.136 4.199 4.320 0.024 0.000 0.231 150 K C -0.413 176.195 176.600 0.012 0.000 1.261 150 K CA -0.454 55.835 56.287 0.004 0.000 1.193 150 K CB -2.516 29.982 32.500 -0.002 0.000 1.431 150 K HN 0.463 8.692 8.250 -0.036 0.000 0.243 151 D N 1.772 122.180 120.400 0.014 0.000 2.228 151 D HA -0.253 4.388 4.640 0.002 0.000 0.203 151 D C 0.341 176.646 176.300 0.009 0.000 0.988 151 D CA 2.232 56.236 54.000 0.007 0.000 0.864 151 D CB 0.091 40.893 40.800 0.003 0.000 0.928 151 D HN 0.294 8.622 8.370 0.017 0.052 0.469 152 G N -2.615 106.198 108.800 0.021 0.000 2.401 152 G HA2 -0.313 3.668 3.960 0.035 0.000 0.283 152 G HA3 -0.313 3.658 3.960 0.018 0.000 0.283 152 G C -0.470 174.437 174.900 0.012 0.000 1.117 152 G CA -0.109 45.004 45.100 0.023 0.000 1.051 152 G HN -0.048 8.225 8.290 0.031 0.036 0.510 153 A N -2.803 120.024 122.820 0.012 0.000 2.861 153 A HA -0.260 4.059 4.320 -0.003 0.000 0.261 153 A C -0.052 177.520 177.584 -0.020 0.000 1.351 153 A CA 0.513 52.549 52.037 -0.003 0.000 0.904 153 A CB -1.289 17.712 19.000 0.000 0.000 1.076 153 A HN 0.110 8.274 8.150 0.022 0.000 0.729 154 G N -1.583 107.206 108.800 -0.019 0.000 2.561 154 G HA2 -0.167 3.772 3.960 -0.036 0.000 0.208 154 G HA3 -0.167 3.779 3.960 -0.023 0.000 0.208 154 G C -0.903 173.967 174.900 -0.051 0.000 1.510 154 G CA -0.333 44.748 45.100 -0.032 0.000 0.941 154 G HN -0.161 8.072 8.290 -0.007 0.053 0.478 155 K N -2.651 117.725 120.400 -0.040 0.000 7.415 155 K HA -0.354 3.946 4.320 -0.033 0.000 0.652 155 K C -1.535 175.023 176.600 -0.070 0.000 2.588 155 K CA -0.135 56.122 56.287 -0.049 0.000 1.948 155 K CB 0.051 32.518 32.500 -0.055 0.000 2.086 155 K HN -0.235 7.999 8.250 -0.027 0.000 0.274 156 N N 3.767 122.434 118.700 -0.054 0.000 2.605 156 N HA -0.165 4.540 4.740 -0.058 0.000 0.282 156 N C -0.867 174.595 175.510 -0.079 0.000 1.206 156 N CA 0.456 53.473 53.050 -0.055 0.000 1.074 156 N CB -0.167 38.301 38.487 -0.030 0.000 1.434 156 N HN 0.294 8.651 8.380 -0.039 0.000 0.506 157 S N 4.950 120.561 115.700 -0.149 0.000 2.786 157 S HA 0.127 4.514 4.470 -0.138 0.000 0.307 157 S C -1.310 173.155 174.600 -0.226 0.000 1.121 157 S CA -1.547 56.504 58.200 -0.249 0.000 0.975 157 S CB 1.651 64.548 63.200 -0.505 0.000 1.220 157 S HN -0.544 7.650 8.310 -0.157 0.022 0.550 158 Y N -1.764 118.537 120.300 0.003 0.000 2.811 158 Y HA -0.178 4.374 4.550 0.003 0.000 0.334 158 Y C -0.286 175.616 175.900 0.003 0.000 1.247 158 Y CA 0.713 58.815 58.100 0.003 0.000 1.526 158 Y CB -0.098 38.363 38.460 0.002 0.000 1.284 158 Y HN -0.077 7.960 8.280 -0.405 0.000 0.586 159 S N 3.067 118.857 115.700 0.150 0.000 4.567 159 S HA -0.027 4.505 4.470 0.105 0.000 0.167 159 S C -0.965 173.688 174.600 0.088 0.000 1.007 159 S CA 0.160 58.415 58.200 0.091 0.000 1.212 159 S CB 0.583 63.799 63.200 0.027 0.000 1.741 159 S HN 0.433 8.833 8.310 0.151 0.000 0.689 160 V N 0.482 120.433 119.914 0.061 0.000 3.284 160 V HA 0.307 4.456 4.120 0.048 0.000 0.309 160 V C -0.531 175.590 176.094 0.044 0.000 1.190 160 V CA -1.623 60.705 62.300 0.047 0.000 1.038 160 V CB 0.627 32.469 31.823 0.032 0.000 1.198 160 V HN -0.432 7.789 8.190 0.052 0.000 0.465 161 V N 2.276 122.209 119.914 0.032 0.000 2.555 161 V HA -0.158 3.977 4.120 0.026 0.000 0.299 161 V C 0.593 176.703 176.094 0.026 0.000 1.012 161 V CA 0.994 63.310 62.300 0.026 0.000 1.180 161 V CB -1.097 30.737 31.823 0.019 0.000 0.887 161 V HN -0.109 8.098 8.190 0.029 0.000 0.476 162 E N 6.756 126.973 120.200 0.028 0.000 2.322 162 E HA 0.078 4.444 4.350 0.027 0.000 0.257 162 E C -1.074 175.537 176.600 0.018 0.000 1.155 162 E CA -0.993 55.422 56.400 0.026 0.000 0.936 162 E CB 1.176 30.895 29.700 0.033 0.000 1.130 162 E HN 0.090 8.467 8.360 0.028 0.000 0.465 163 D N 0.132 120.541 120.400 0.015 0.000 2.419 163 D HA -0.298 4.348 4.640 0.009 0.000 0.281 163 D C -1.045 175.260 176.300 0.009 0.000 1.398 163 D CA 1.254 55.261 54.000 0.010 0.000 1.047 163 D CB -0.589 40.216 40.800 0.008 0.000 1.115 163 D HN 0.107 8.487 8.370 0.017 0.000 0.540 164 A N 4.741 127.565 122.820 0.008 0.000 2.594 164 A HA 0.218 4.541 4.320 0.005 0.000 0.291 164 A C -1.863 175.724 177.584 0.005 0.000 1.105 164 A CA -0.085 51.956 52.037 0.006 0.000 0.694 164 A CB 2.792 21.795 19.000 0.006 0.000 1.291 164 A HN -0.244 7.911 8.150 0.008 0.000 0.410 165 D N 0.133 120.535 120.400 0.003 0.000 2.476 165 D HA 0.131 4.772 4.640 0.003 0.000 0.251 165 D C 0.652 176.953 176.300 0.002 0.000 1.291 165 D CA 0.120 54.122 54.000 0.002 0.000 0.939 165 D CB 0.572 41.373 40.800 0.002 0.000 1.221 165 D HN 0.156 8.527 8.370 0.002 0.000 0.567 166 G N 5.290 114.091 108.800 0.002 0.000 2.713 166 G HA2 -0.241 3.720 3.960 0.001 0.000 0.215 166 G HA3 -0.241 3.720 3.960 0.000 0.000 0.215 166 G C -1.414 173.487 174.900 0.002 0.000 1.265 166 G CA -0.494 44.607 45.100 0.001 0.000 1.204 166 G HN 0.207 8.499 8.290 0.003 0.000 0.545 167 D N 4.084 124.485 120.400 0.000 0.000 2.278 167 D HA 0.202 4.843 4.640 0.002 0.000 0.245 167 D C -1.125 175.175 176.300 -0.000 0.000 1.052 167 D CA -0.069 53.931 54.000 0.001 0.000 0.834 167 D CB 0.946 41.746 40.800 -0.001 0.000 1.194 167 D HN 0.037 8.406 8.370 -0.000 0.000 0.481 168 D N 2.140 122.541 120.400 0.001 0.000 3.091 168 D HA -0.057 4.581 4.640 -0.003 0.000 0.306 168 D C -1.419 174.880 176.300 -0.001 0.000 1.660 168 D CA -0.019 53.980 54.000 -0.001 0.000 0.795 168 D CB 0.742 41.543 40.800 0.000 0.000 1.331 168 D HN 0.079 8.451 8.370 0.002 0.000 0.490 169 D N -0.808 119.593 120.400 0.001 0.000 2.540 169 D HA 0.005 4.644 4.640 -0.002 0.000 0.194 169 D C -0.510 175.795 176.300 0.009 0.000 1.291 169 D CA 0.890 54.892 54.000 0.003 0.000 1.158 169 D CB 0.503 41.306 40.800 0.005 0.000 1.474 169 D HN -0.449 7.922 8.370 0.002 0.000 0.578 170 E N 2.526 122.732 120.200 0.010 0.000 2.376 170 E HA 0.019 4.379 4.350 0.017 0.000 0.254 170 E C -1.468 175.153 176.600 0.034 0.000 1.213 170 E CA 0.072 56.483 56.400 0.019 0.000 0.945 170 E CB 0.922 30.632 29.700 0.016 0.000 1.057 170 E HN 0.033 8.397 8.360 0.006 0.000 0.479 171 D N -0.294 120.139 120.400 0.055 0.000 2.484 171 D HA -0.086 4.608 4.640 0.089 0.000 0.223 171 D C -1.033 175.368 176.300 0.167 0.000 1.350 171 D CA -0.212 53.842 54.000 0.089 0.000 0.940 171 D CB -0.518 40.319 40.800 0.062 0.000 1.525 171 D HN 0.228 8.627 8.370 0.049 0.000 0.504 172 Y N 0.278 120.575 120.300 -0.004 0.000 2.744 172 Y HA -0.412 4.136 4.550 -0.003 0.000 0.408 172 Y C -1.408 174.491 175.900 -0.002 0.000 1.102 172 Y CA 0.856 58.954 58.100 -0.003 0.000 2.076 172 Y CB 0.107 38.566 38.460 -0.002 0.000 1.106 172 Y HN -0.170 8.244 8.280 0.222 0.000 0.668 173 L N 2.254 123.369 121.223 -0.181 0.000 2.442 173 L HA 0.227 4.533 4.340 -0.057 0.000 0.261 173 L C -1.191 175.668 176.870 -0.018 0.000 1.000 173 L CA -0.713 54.046 54.840 -0.135 0.000 0.882 173 L CB 0.269 42.178 42.059 -0.250 0.000 1.207 173 L HN -0.066 7.874 8.230 -0.483 0.000 0.443 174 R N 3.633 124.159 120.500 0.044 0.000 2.345 174 R HA 0.008 4.406 4.340 0.096 0.000 0.331 174 R C 0.532 176.847 176.300 0.025 0.000 1.067 174 R CA -0.126 56.009 56.100 0.058 0.000 0.962 174 R CB -0.628 29.704 30.300 0.053 0.000 0.987 174 R HN 0.460 8.754 8.270 0.040 0.000 0.451 175 T N 2.007 116.577 114.554 0.027 0.000 2.857 175 T HA -0.210 4.139 4.350 -0.002 0.000 0.266 175 T C 0.081 174.789 174.700 0.014 0.000 1.048 175 T CA 0.399 62.506 62.100 0.011 0.000 1.139 175 T CB 0.381 69.257 68.868 0.013 0.000 0.874 175 T HN 0.407 8.676 8.240 0.048 0.000 0.455 176 N N 0.086 118.799 118.700 0.021 0.000 3.541 176 N HA -0.214 4.538 4.740 0.020 0.000 0.292 176 N C -1.340 174.177 175.510 0.013 0.000 1.964 176 N CA 0.715 53.775 53.050 0.017 0.000 2.344 176 N CB 0.365 38.860 38.487 0.014 0.000 0.672 176 N HN 0.069 8.468 8.380 0.030 0.000 0.620 177 R N 2.790 123.298 120.500 0.013 0.000 2.928 177 R HA 0.153 4.498 4.340 0.008 0.000 0.248 177 R C -1.366 174.939 176.300 0.009 0.000 1.796 177 R CA -0.661 55.445 56.100 0.010 0.000 1.477 177 R CB 0.086 30.392 30.300 0.011 0.000 1.484 177 R HN 0.038 8.316 8.270 0.015 0.000 0.623 178 I N 0.000 120.575 120.570 0.008 0.000 2.984 178 I HA 0.000 4.175 4.170 0.008 0.000 0.288 178 I CA 0.000 61.304 61.300 0.007 0.000 1.566 178 I CB 0.000 38.004 38.000 0.006 0.000 1.214 178 I HN 0.000 8.215 8.210 0.008 0.000 0.494