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 1id8_9_A DATA FIRST_RESID 1 DATA SEQUENCE MEKKTIVLGV IGSDCHAVGN KILDHSFTNA GFNVVNIGVL SSQEDFINAA DATA SEQUENCE IETKADLICV SSLYGQGEID CKGLREKCDE AGLKGIKLFV GGNIVVGKQN DATA SEQUENCE WPDVEQRFKA MGFDRVYPPG TSPETTIADM KEVLGVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.502 4.480 0.036 0.000 0.227 1 M C 0.000 176.355 176.300 0.092 0.000 1.140 1 M CA 0.000 55.322 55.300 0.038 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 E N -1.517 118.730 120.200 0.079 0.000 2.548 2 E HA 0.109 4.650 4.350 0.318 0.000 0.206 2 E C -1.005 175.588 176.600 -0.013 0.000 1.005 2 E CA -0.220 56.280 56.400 0.166 0.000 0.951 2 E CB 0.185 29.967 29.700 0.136 0.000 1.035 2 E HN -0.050 8.330 8.360 0.033 0.000 0.470 3 K N 1.053 121.372 120.400 -0.134 0.000 2.295 3 K HA -0.075 4.065 4.320 -0.299 0.000 0.270 3 K C -0.400 175.756 176.600 -0.741 0.000 1.011 3 K CA -0.241 55.858 56.287 -0.313 0.000 0.953 3 K CB 0.879 33.283 32.500 -0.160 0.000 0.956 3 K HN -0.604 7.686 8.250 -0.056 -0.073 0.477 4 K N 3.401 123.284 120.400 -0.862 0.000 2.220 4 K HA 0.005 2.979 4.320 -2.244 0.000 0.283 4 K C -1.619 174.750 176.600 -0.386 0.000 1.098 4 K CA -0.344 55.329 56.287 -1.024 0.000 0.928 4 K CB -1.734 30.427 32.500 -0.566 0.000 1.214 4 K HN 0.339 8.266 8.250 -0.540 0.000 0.442 5 T N -0.939 113.494 114.554 -0.201 0.000 4.232 5 T HA 0.084 4.567 4.350 -0.013 -0.141 0.407 5 T C -2.178 172.584 174.700 0.103 0.000 0.981 5 T CA 0.276 62.363 62.100 -0.023 0.000 1.020 5 T CB 0.874 69.712 68.868 -0.051 0.000 1.238 5 T HN -0.101 8.019 8.240 -0.201 0.000 0.443 6 I N 0.966 121.618 120.570 0.136 0.000 2.548 6 I HA 0.910 5.385 4.170 0.138 -0.223 0.287 6 I C -2.071 174.078 176.117 0.053 0.000 1.103 6 I CA -1.915 59.478 61.300 0.155 0.000 1.049 6 I CB 3.081 41.232 38.000 0.252 0.000 1.232 6 I HN -0.046 8.210 8.210 0.077 0.000 0.429 7 V N 2.637 122.556 119.914 0.008 0.000 2.630 7 V HA 0.660 4.882 4.120 -0.111 -0.168 0.305 7 V C -1.624 174.429 176.094 -0.069 0.000 1.046 7 V CA -2.565 59.687 62.300 -0.080 0.000 0.934 7 V CB 2.037 33.776 31.823 -0.140 0.000 1.003 7 V HN 0.036 8.245 8.190 0.032 0.000 0.451 8 L N 2.974 124.132 121.223 -0.109 0.000 2.370 8 L HA 0.824 5.271 4.340 -0.097 -0.165 0.266 8 L C -1.919 174.868 176.870 -0.139 0.000 1.002 8 L CA -1.918 52.862 54.840 -0.101 0.000 0.818 8 L CB 3.750 45.772 42.059 -0.062 0.000 1.325 8 L HN -0.306 7.833 8.230 -0.152 0.000 0.418 9 G N 0.602 109.327 108.800 -0.125 0.000 2.632 9 G HA2 0.496 4.628 3.960 -0.109 0.000 0.292 9 G HA3 0.496 4.377 3.960 -0.132 0.000 0.292 9 G C -1.518 173.327 174.900 -0.092 0.000 1.465 9 G CA 0.150 45.181 45.100 -0.116 0.000 0.824 9 G HN -0.158 8.058 8.290 -0.124 0.000 0.509 10 V N 2.270 122.147 119.914 -0.062 0.000 0.689 10 V HA -0.426 3.891 4.120 -0.026 -0.213 0.092 10 V C -1.160 174.934 176.094 -0.001 0.000 0.795 10 V CA 2.369 64.647 62.300 -0.037 0.000 3.102 10 V CB 0.373 32.167 31.823 -0.048 0.000 0.199 10 V HN 0.005 8.159 8.190 -0.059 0.000 0.108 11 I N -0.772 119.796 120.570 -0.005 0.000 8.263 11 I HA -0.285 3.970 4.170 0.004 -0.083 0.126 11 I C -1.957 174.171 176.117 0.019 0.000 1.853 11 I CA 1.225 62.540 61.300 0.025 0.000 2.038 11 I CB -0.491 37.556 38.000 0.078 0.000 3.798 11 I HN 0.049 8.241 8.210 -0.030 0.000 0.169 12 G N 6.104 114.906 108.800 0.003 0.000 4.132 12 G HA2 0.298 4.238 3.960 -0.033 0.000 0.269 12 G HA3 0.298 4.253 3.960 -0.009 0.000 0.269 12 G C -1.355 173.541 174.900 -0.006 0.000 2.594 12 G CA 0.084 45.176 45.100 -0.012 0.000 0.600 12 G HN 0.317 8.611 8.290 0.006 0.000 0.341 13 S N 0.617 116.311 115.700 -0.010 0.000 2.830 13 S HA 0.262 4.734 4.470 0.003 0.000 0.249 13 S C -0.875 173.716 174.600 -0.015 0.000 1.084 13 S CA 0.436 58.634 58.200 -0.003 0.000 0.852 13 S CB 1.868 65.074 63.200 0.009 0.000 0.802 13 S HN -0.021 8.279 8.310 -0.017 0.000 0.481 14 D N -0.343 120.038 120.400 -0.032 0.000 4.604 14 D HA 0.111 4.723 4.640 -0.045 0.000 0.312 14 D C -1.209 175.029 176.300 -0.104 0.000 1.721 14 D CA 0.292 54.264 54.000 -0.047 0.000 0.977 14 D CB 1.494 42.280 40.800 -0.024 0.000 1.490 14 D HN -0.574 7.775 8.370 -0.035 0.000 0.681 15 C N 2.903 122.139 119.300 -0.108 0.000 2.400 15 C HA 0.238 4.485 4.460 -0.355 0.000 0.457 15 C C -0.590 174.296 174.990 -0.172 0.000 1.020 15 C CA -0.156 58.731 59.018 -0.218 0.000 1.258 15 C CB -2.407 25.269 27.740 -0.108 0.000 1.532 15 C HN 0.082 8.277 8.230 -0.058 0.000 0.537 16 H N 1.015 120.076 119.070 -0.014 0.000 1.452 16 H HA -0.412 4.130 4.556 -0.023 0.000 0.090 16 H C -1.737 173.580 175.328 -0.018 0.000 1.049 16 H CA 1.898 57.934 56.048 -0.020 0.000 1.901 16 H CB -1.329 28.419 29.762 -0.022 0.000 2.257 16 H HN 0.184 8.201 8.280 -0.369 0.042 0.961 17 A N -0.418 122.483 122.820 0.136 0.000 2.029 17 A HA 0.079 4.431 4.320 0.052 0.000 0.230 17 A C -1.745 175.859 177.584 0.034 0.000 2.841 17 A CA 0.229 52.301 52.037 0.058 0.000 2.008 17 A CB 0.241 19.261 19.000 0.033 0.000 0.283 17 A HN 0.247 8.510 8.150 0.188 0.000 0.875 18 V N -3.425 116.510 119.914 0.034 0.000 3.775 18 V HA -0.377 3.734 4.120 -0.015 0.000 0.537 18 V C 0.265 176.336 176.094 -0.039 0.000 0.682 18 V CA 0.598 62.895 62.300 -0.005 0.000 2.100 18 V CB -0.990 30.834 31.823 0.001 0.000 2.498 18 V HN -0.213 8.017 8.190 0.067 0.000 0.519 19 G N 0.129 108.896 108.800 -0.055 0.000 4.890 19 G HA2 -0.399 3.511 3.960 -0.084 0.000 0.221 19 G HA3 -0.399 3.479 3.960 -0.137 0.000 0.221 19 G C 0.248 175.087 174.900 -0.101 0.000 1.472 19 G CA 0.765 45.806 45.100 -0.098 0.000 0.962 19 G HN 0.454 8.723 8.290 -0.036 0.000 0.671 20 N N 3.535 122.167 118.700 -0.113 0.000 2.272 20 N HA -0.403 4.275 4.740 -0.103 0.000 0.185 20 N C 1.517 176.958 175.510 -0.114 0.000 1.014 20 N CA 2.790 55.768 53.050 -0.119 0.000 0.870 20 N CB -0.534 37.867 38.487 -0.143 0.000 0.975 20 N HN -0.155 8.102 8.380 -0.106 0.059 0.433 21 K N 2.434 122.763 120.400 -0.119 0.000 1.965 21 K HA -0.214 4.020 4.320 -0.144 0.000 0.214 21 K C 1.437 178.017 176.600 -0.035 0.000 1.046 21 K CA 1.979 58.204 56.287 -0.103 0.000 0.944 21 K CB -0.630 31.817 32.500 -0.089 0.000 0.726 21 K HN -0.181 7.945 8.250 -0.114 0.055 0.441 22 I N -1.922 118.647 120.570 -0.002 0.000 3.564 22 I HA -0.187 4.072 4.170 0.148 0.000 0.294 22 I C 0.492 176.638 176.117 0.047 0.000 1.289 22 I CA 0.815 62.155 61.300 0.066 0.000 1.325 22 I CB -0.218 37.821 38.000 0.065 0.000 1.039 22 I HN -0.157 8.038 8.210 -0.024 0.000 0.474 23 L N -0.271 120.962 121.223 0.017 0.000 2.202 23 L HA -0.340 4.018 4.340 0.030 0.000 0.205 23 L C 0.970 177.896 176.870 0.093 0.000 1.083 23 L CA 2.965 57.822 54.840 0.027 0.000 0.790 23 L CB 0.227 42.272 42.059 -0.024 0.000 0.942 23 L HN -0.370 7.726 8.230 -0.011 0.128 0.452 24 D N -3.213 117.254 120.400 0.112 0.000 2.347 24 D HA -0.226 4.714 4.640 0.501 0.000 0.215 24 D C 0.847 177.154 176.300 0.012 0.000 0.976 24 D CA 2.953 57.112 54.000 0.266 0.000 0.884 24 D CB 0.254 41.210 40.800 0.260 0.000 0.915 24 D HN -0.777 7.626 8.370 0.055 0.000 0.526 25 H N 0.108 119.096 119.070 -0.136 0.000 2.415 25 H HA -0.043 4.316 4.556 -0.329 0.000 0.297 25 H C 1.948 177.126 175.328 -0.250 0.000 1.048 25 H CA 2.373 58.282 56.048 -0.232 0.000 1.365 25 H CB 0.085 29.764 29.762 -0.139 0.000 1.421 25 H HN -0.598 7.635 8.280 0.099 0.107 0.533 26 S N -0.881 114.737 115.700 -0.138 0.000 2.515 26 S HA -0.235 4.064 4.470 -0.286 0.000 0.231 26 S C 1.104 175.649 174.600 -0.092 0.000 0.987 26 S CA 2.369 60.470 58.200 -0.165 0.000 0.936 26 S CB -0.355 62.802 63.200 -0.072 0.000 0.766 26 S HN -0.300 7.808 8.310 -0.011 0.195 0.528 27 F N -1.046 118.896 119.950 -0.013 0.000 2.163 27 F HA -0.112 4.435 4.527 0.033 0.000 0.297 27 F C 0.627 176.445 175.800 0.030 0.000 1.094 27 F CA 1.553 59.571 58.000 0.030 0.000 1.290 27 F CB -0.861 38.176 39.000 0.061 0.000 1.017 27 F HN -0.884 7.191 8.300 -0.057 0.190 0.483 28 T N 0.192 114.369 114.554 -0.629 0.000 2.904 28 T HA -0.298 3.921 4.350 -0.219 0.000 0.267 28 T C 1.272 175.847 174.700 -0.208 0.000 1.059 28 T CA 3.214 65.024 62.100 -0.484 0.000 1.137 28 T CB -0.467 67.949 68.868 -0.754 0.000 0.879 28 T HN -0.647 6.979 8.240 -1.014 0.006 0.467 29 N N 0.538 119.078 118.700 -0.266 0.000 2.398 29 N HA -0.008 4.611 4.740 -0.200 0.000 0.188 29 N C -0.564 174.839 175.510 -0.178 0.000 1.122 29 N CA 0.872 53.777 53.050 -0.241 0.000 0.866 29 N CB -0.390 37.880 38.487 -0.361 0.000 0.970 29 N HN -0.478 7.564 8.380 -0.338 0.135 0.462 30 A N -1.817 120.912 122.820 -0.153 0.000 2.324 30 A HA 0.322 4.470 4.320 -0.287 0.000 0.220 30 A C 0.175 177.723 177.584 -0.060 0.000 1.209 30 A CA 0.077 51.955 52.037 -0.265 0.000 0.918 30 A CB 0.483 19.162 19.000 -0.535 0.000 0.959 30 A HN -0.575 7.346 8.150 -0.087 0.177 0.507 31 G N -1.657 107.201 108.800 0.096 0.000 2.179 31 G HA2 -0.331 3.732 3.960 0.170 0.000 0.257 31 G HA3 -0.331 3.733 3.960 0.173 0.000 0.257 31 G C -0.515 174.638 174.900 0.421 0.000 1.010 31 G CA 0.732 45.958 45.100 0.211 0.000 0.736 31 G HN -0.572 7.574 8.290 0.041 0.169 0.513 32 F N -0.244 119.787 119.950 0.134 0.000 2.411 32 F HA 0.184 4.758 4.527 0.078 0.000 0.324 32 F C -0.780 175.110 175.800 0.151 0.000 1.086 32 F CA -3.246 54.826 58.000 0.119 0.000 1.028 32 F CB 2.150 41.215 39.000 0.109 0.000 1.284 32 F HN -0.507 8.008 8.300 0.425 0.040 0.501 33 N N 0.115 118.912 118.700 0.162 0.000 2.525 33 N HA -0.013 4.730 4.740 0.004 0.000 0.271 33 N C -1.233 174.211 175.510 -0.110 0.000 1.194 33 N CA -0.475 52.576 53.050 0.002 0.000 0.964 33 N CB 0.592 39.045 38.487 -0.056 0.000 1.126 33 N HN 0.023 8.314 8.380 0.043 0.114 0.452 34 V N 0.865 120.512 119.914 -0.444 0.000 2.439 34 V HA 0.163 3.921 4.120 -0.603 0.000 0.282 34 V C -0.455 175.428 176.094 -0.353 0.000 1.039 34 V CA -1.244 60.594 62.300 -0.770 0.000 0.913 34 V CB 1.405 32.119 31.823 -1.850 0.000 0.983 34 V HN 0.206 8.164 8.190 -0.387 0.000 0.460 35 V N 7.182 126.947 119.914 -0.247 0.000 2.320 35 V HA 0.320 4.377 4.120 -0.105 0.000 0.257 35 V C -1.777 174.155 176.094 -0.270 0.000 0.996 35 V CA -2.239 59.956 62.300 -0.175 0.000 0.928 35 V CB -0.664 31.103 31.823 -0.094 0.000 1.169 35 V HN -0.147 7.899 8.190 -0.240 0.000 0.475 36 N N 3.443 122.003 118.700 -0.232 0.000 2.422 36 N HA 0.031 4.656 4.740 -0.191 0.000 0.264 36 N C -0.192 175.153 175.510 -0.275 0.000 1.063 36 N CA 0.401 53.330 53.050 -0.203 0.000 0.959 36 N CB 0.703 39.125 38.487 -0.109 0.000 1.087 36 N HN 0.003 8.265 8.380 -0.197 0.000 0.483 37 I N 3.634 123.999 120.570 -0.342 0.000 3.265 37 I HA 0.009 3.942 4.170 -0.395 0.000 0.282 37 I C -0.072 175.962 176.117 -0.139 0.000 1.207 37 I CA 0.457 61.541 61.300 -0.359 0.000 1.449 37 I CB 0.524 38.237 38.000 -0.478 0.000 1.121 37 I HN -0.452 7.582 8.210 -0.292 0.000 0.442 38 G N -1.872 106.864 108.800 -0.108 0.000 2.481 38 G HA2 -0.311 3.630 3.960 -0.032 0.000 0.230 38 G HA3 -0.311 3.636 3.960 -0.021 0.000 0.230 38 G C -0.582 174.301 174.900 -0.029 0.000 1.210 38 G CA 0.365 45.440 45.100 -0.042 0.000 0.936 38 G HN -0.731 7.478 8.290 -0.135 0.000 0.583 39 V N 0.905 120.821 119.914 0.004 0.000 3.406 39 V HA 0.201 4.542 4.120 0.011 -0.213 0.263 39 V C -0.081 176.008 176.094 -0.009 0.000 1.172 39 V CA 0.495 62.801 62.300 0.010 0.000 1.140 39 V CB 0.711 32.551 31.823 0.028 0.000 0.784 39 V HN 0.068 8.267 8.190 0.014 0.000 0.467 40 L N 2.777 123.993 121.223 -0.012 0.000 2.302 40 L HA 0.181 4.520 4.340 -0.002 0.000 0.285 40 L C -0.887 175.968 176.870 -0.024 0.000 1.090 40 L CA -1.090 53.746 54.840 -0.006 0.000 0.866 40 L CB -0.641 41.426 42.059 0.013 0.000 1.244 40 L HN -0.623 7.557 8.230 -0.011 0.043 0.435 41 S N 4.006 119.689 115.700 -0.029 0.000 3.530 41 S HA 0.089 4.510 4.470 -0.081 0.000 0.279 41 S C -0.374 174.220 174.600 -0.010 0.000 1.280 41 S CA -1.680 56.492 58.200 -0.047 0.000 0.946 41 S CB -0.939 62.228 63.200 -0.055 0.000 1.501 41 S HN 0.035 8.333 8.310 -0.021 0.000 0.498 42 S N 5.640 121.353 115.700 0.021 0.000 2.465 42 S HA -0.063 4.444 4.470 0.062 0.000 0.280 42 S C -0.368 174.295 174.600 0.104 0.000 1.232 42 S CA 0.466 58.718 58.200 0.088 0.000 1.066 42 S CB 0.132 63.440 63.200 0.179 0.000 0.929 42 S HN -0.089 8.184 8.310 -0.008 0.032 0.494 43 Q N 5.363 125.202 119.800 0.064 0.000 1.922 43 Q HA -0.084 4.371 4.340 0.049 -0.086 0.224 43 Q C 1.244 177.279 176.000 0.057 0.000 0.973 43 Q CA 1.482 57.314 55.803 0.049 0.000 0.858 43 Q CB 0.909 29.658 28.738 0.018 0.000 0.910 43 Q HN 0.203 8.502 8.270 0.048 0.000 0.456 44 E N -0.373 119.846 120.200 0.032 0.000 2.333 44 E HA -0.386 3.971 4.350 0.011 0.000 0.198 44 E C 1.408 178.013 176.600 0.009 0.000 1.007 44 E CA 2.647 59.057 56.400 0.016 0.000 0.845 44 E CB -1.001 28.704 29.700 0.009 0.000 0.766 44 E HN 0.400 8.776 8.360 0.027 0.000 0.507 45 D N -0.294 120.125 120.400 0.031 0.000 2.201 45 D HA -0.159 4.466 4.640 -0.024 0.000 0.209 45 D C 0.506 176.794 176.300 -0.020 0.000 0.961 45 D CA 2.722 56.728 54.000 0.010 0.000 0.861 45 D CB -0.002 40.822 40.800 0.041 0.000 0.997 45 D HN -0.079 8.275 8.370 0.052 0.047 0.486 46 F N -2.559 117.377 119.950 -0.023 0.000 2.797 46 F HA -0.004 4.506 4.527 -0.027 0.000 0.302 46 F C -0.037 175.745 175.800 -0.030 0.000 1.130 46 F CA 1.187 59.170 58.000 -0.027 0.000 1.387 46 F CB 0.236 39.219 39.000 -0.029 0.000 1.107 46 F HN -0.287 7.949 8.300 0.199 0.182 0.577 47 I N -2.459 118.123 120.570 0.019 0.000 2.852 47 I HA -0.395 3.791 4.170 0.028 0.000 0.264 47 I C 0.780 176.850 176.117 -0.078 0.000 1.179 47 I CA 0.146 61.443 61.300 -0.005 0.000 1.480 47 I CB 0.167 38.169 38.000 0.004 0.000 1.111 47 I HN -0.330 7.774 8.210 0.020 0.117 0.441 48 N N -0.087 118.538 118.700 -0.125 0.000 2.300 48 N HA -0.155 4.521 4.740 -0.107 0.000 0.179 48 N C 0.887 176.249 175.510 -0.246 0.000 1.016 48 N CA 2.857 55.819 53.050 -0.148 0.000 0.876 48 N CB 0.393 38.805 38.487 -0.125 0.000 0.979 48 N HN -0.729 7.472 8.380 -0.110 0.113 0.432 49 A N -1.627 120.917 122.820 -0.461 0.000 2.337 49 A HA 0.155 4.192 4.320 -0.473 0.000 0.227 49 A C 0.102 177.374 177.584 -0.519 0.000 1.259 49 A CA 0.649 52.246 52.037 -0.734 0.000 0.870 49 A CB -0.763 17.302 19.000 -1.559 0.000 0.927 49 A HN -0.493 7.310 8.150 -0.477 0.061 0.497 50 A N -1.612 121.077 122.820 -0.218 0.000 2.044 50 A HA -0.032 4.332 4.320 0.074 0.000 0.213 50 A C 0.851 178.404 177.584 -0.052 0.000 1.169 50 A CA 2.089 54.111 52.037 -0.026 0.000 0.724 50 A CB -0.086 18.932 19.000 0.030 0.000 0.840 50 A HN -0.688 7.191 8.150 -0.201 0.150 0.463 51 I N -3.011 117.506 120.570 -0.089 0.000 2.315 51 I HA -0.437 3.700 4.170 -0.054 0.000 0.248 51 I C 1.385 177.457 176.117 -0.075 0.000 1.117 51 I CA 2.789 64.046 61.300 -0.072 0.000 1.404 51 I CB -0.366 37.588 38.000 -0.076 0.000 1.071 51 I HN -0.683 7.455 8.210 -0.119 0.000 0.419 52 E N 0.402 120.536 120.200 -0.110 0.000 1.998 52 E HA -0.257 4.042 4.350 -0.085 0.000 0.196 52 E C 1.792 178.358 176.600 -0.057 0.000 1.003 52 E CA 2.658 58.997 56.400 -0.101 0.000 0.829 52 E CB 0.311 29.913 29.700 -0.164 0.000 0.777 52 E HN -0.430 7.778 8.360 -0.152 0.060 0.460 53 T N -3.052 111.487 114.554 -0.026 0.000 2.668 53 T HA -0.212 4.136 4.350 -0.003 0.000 0.258 53 T C -0.171 174.527 174.700 -0.003 0.000 1.051 53 T CA 0.791 62.901 62.100 0.017 0.000 1.155 53 T CB 1.169 70.098 68.868 0.102 0.000 0.864 53 T HN -0.385 7.831 8.240 -0.040 0.000 0.413 54 K N -0.651 119.757 120.400 0.013 0.000 3.084 54 K HA -0.251 4.223 4.320 -0.004 -0.156 0.629 54 K C -1.758 174.843 176.600 0.003 0.000 1.111 54 K CA 0.306 56.590 56.287 -0.005 0.000 0.969 54 K CB -1.547 30.934 32.500 -0.031 0.000 2.095 54 K HN -0.090 8.186 8.250 0.045 0.000 0.385 55 A N 1.704 124.547 122.820 0.039 0.000 2.545 55 A HA -0.231 4.111 4.320 0.038 0.000 0.253 55 A C -1.246 176.345 177.584 0.013 0.000 1.074 55 A CA 1.118 53.178 52.037 0.039 0.000 0.760 55 A CB 0.276 19.314 19.000 0.063 0.000 1.005 55 A HN 0.080 8.270 8.150 0.067 0.000 0.506 56 D N 4.688 125.099 120.400 0.018 0.000 2.468 56 D HA 0.104 4.741 4.640 -0.006 0.000 0.243 56 D C -0.564 175.764 176.300 0.046 0.000 0.994 56 D CA 1.471 55.481 54.000 0.017 0.000 0.932 56 D CB 2.162 42.968 40.800 0.010 0.000 1.078 56 D HN -0.289 8.098 8.370 0.029 0.000 0.473 57 L N -6.770 114.509 121.223 0.092 0.000 2.376 57 L HA 0.842 5.489 4.340 0.096 -0.249 0.275 57 L C -1.496 175.439 176.870 0.108 0.000 0.987 57 L CA -1.142 53.770 54.840 0.120 0.000 0.828 57 L CB 2.316 44.483 42.059 0.180 0.000 1.249 57 L HN -0.823 7.473 8.230 0.109 0.000 0.409 58 I N 0.538 121.159 120.570 0.085 0.000 2.918 58 I HA 0.293 4.578 4.170 0.017 -0.105 0.316 58 I C -0.611 175.543 176.117 0.062 0.000 1.001 58 I CA -1.192 60.132 61.300 0.040 0.000 1.142 58 I CB 3.053 41.053 38.000 0.000 0.000 1.356 58 I HN -0.250 8.012 8.210 0.088 0.000 0.524 59 C N 1.308 120.597 119.300 -0.017 0.000 2.607 59 C HA 0.478 5.153 4.460 -0.061 -0.252 0.350 59 C C -1.330 173.573 174.990 -0.145 0.000 1.101 59 C CA -0.929 58.039 59.018 -0.083 0.000 1.282 59 C CB 2.051 29.730 27.740 -0.102 0.000 1.825 59 C HN -0.129 8.072 8.230 -0.048 0.000 0.460 60 V N 5.557 125.361 119.914 -0.183 0.000 2.439 60 V HA 0.309 4.489 4.120 -0.158 -0.154 0.282 60 V C -0.925 175.025 176.094 -0.240 0.000 1.039 60 V CA -0.772 61.416 62.300 -0.188 0.000 0.913 60 V CB 1.606 33.313 31.823 -0.193 0.000 0.983 60 V HN 0.081 8.163 8.190 -0.180 0.000 0.460 61 S N 7.213 122.803 115.700 -0.183 0.000 2.577 61 S HA 0.444 4.762 4.470 -0.254 0.000 0.294 61 S C -1.761 172.775 174.600 -0.107 0.000 1.161 61 S CA -2.122 55.970 58.200 -0.180 0.000 1.143 61 S CB -0.542 62.568 63.200 -0.150 0.000 0.991 61 S HN 0.462 8.688 8.310 -0.140 0.000 0.475 62 S N 2.198 117.837 115.700 -0.102 0.000 2.687 62 S HA -0.021 4.434 4.470 -0.025 0.000 0.278 62 S C -2.019 172.568 174.600 -0.021 0.000 0.828 62 S CA 0.612 58.788 58.200 -0.040 0.000 1.121 62 S CB 0.825 64.015 63.200 -0.016 0.000 1.403 62 S HN -0.110 8.114 8.310 -0.144 0.000 0.456 63 L N 5.178 126.425 121.223 0.040 0.000 2.399 63 L HA 0.040 4.466 4.340 0.104 -0.023 0.257 63 L C -0.675 176.306 176.870 0.186 0.000 1.236 63 L CA -0.572 54.333 54.840 0.107 0.000 1.144 63 L CB -2.125 40.003 42.059 0.115 0.000 1.379 63 L HN 0.573 8.827 8.230 0.041 0.000 0.414 64 Y N -0.425 119.869 120.300 -0.010 0.000 3.178 64 Y HA -0.410 4.124 4.550 -0.027 0.000 0.200 64 Y C -0.183 175.712 175.900 -0.008 0.000 1.427 64 Y CA 0.546 58.639 58.100 -0.012 0.000 1.250 64 Y CB -1.900 36.562 38.460 0.004 0.000 1.421 64 Y HN -0.396 7.853 8.280 0.017 0.041 0.506 65 G N -3.352 105.478 108.800 0.049 0.000 2.464 65 G HA2 -0.153 3.843 3.960 0.059 0.000 0.217 65 G HA3 -0.153 3.812 3.960 0.008 0.000 0.217 65 G C -0.383 174.531 174.900 0.022 0.000 1.138 65 G CA 0.223 45.345 45.100 0.036 0.000 0.793 65 G HN 0.051 8.332 8.290 -0.016 0.000 0.539 66 Q N -0.656 119.133 119.800 -0.018 0.000 2.360 66 Q HA -0.027 4.307 4.340 -0.010 0.000 0.202 66 Q C 0.340 176.352 176.000 0.021 0.000 0.915 66 Q CA -0.828 54.960 55.803 -0.025 0.000 0.943 66 Q CB -0.174 28.516 28.738 -0.081 0.000 1.064 66 Q HN -0.362 7.839 8.270 -0.066 0.029 0.511 67 G N 0.711 109.581 108.800 0.117 0.000 2.697 67 G HA2 -0.463 3.710 3.960 0.356 0.000 0.240 67 G HA3 -0.463 3.584 3.960 0.146 0.000 0.240 67 G C -0.562 174.508 174.900 0.283 0.000 1.346 67 G CA 0.048 45.290 45.100 0.237 0.000 0.887 67 G HN -0.868 7.314 8.290 0.137 0.190 0.569 68 E N 0.503 120.878 120.200 0.291 0.000 2.368 68 E HA 0.064 4.651 4.350 0.395 0.000 0.188 68 E C -0.568 176.101 176.600 0.116 0.000 1.061 68 E CA 0.060 56.626 56.400 0.276 0.000 0.933 68 E CB -0.881 28.957 29.700 0.230 0.000 1.091 68 E HN 0.238 8.727 8.360 0.214 0.000 0.458 69 I N -2.761 117.850 120.570 0.069 0.000 2.956 69 I HA -0.114 4.080 4.170 0.040 0.000 0.233 69 I C 0.865 176.980 176.117 -0.002 0.000 1.054 69 I CA 0.338 61.658 61.300 0.033 0.000 1.456 69 I CB 0.408 38.426 38.000 0.030 0.000 1.297 69 I HN -0.942 7.196 8.210 0.076 0.118 0.448 70 D N -1.127 119.259 120.400 -0.023 0.000 2.269 70 D HA -0.211 4.411 4.640 -0.030 0.000 0.208 70 D C 2.044 178.286 176.300 -0.098 0.000 0.963 70 D CA 3.221 57.191 54.000 -0.049 0.000 0.864 70 D CB 0.239 41.009 40.800 -0.051 0.000 0.936 70 D HN -0.546 7.815 8.370 -0.014 0.000 0.505 71 C N -1.703 117.514 119.300 -0.138 0.000 2.476 71 C HA -0.264 4.040 4.460 -0.261 0.000 0.278 71 C C 0.633 175.488 174.990 -0.226 0.000 1.274 71 C CA 2.958 61.831 59.018 -0.242 0.000 1.713 71 C CB 0.012 27.493 27.740 -0.431 0.000 2.039 71 C HN -0.695 7.447 8.230 -0.098 0.029 0.484 72 K N -2.374 117.941 120.400 -0.142 0.000 2.469 72 K HA 0.032 4.114 4.320 -0.396 0.000 0.201 72 K C 0.300 176.848 176.600 -0.087 0.000 1.028 72 K CA 0.395 56.575 56.287 -0.178 0.000 1.170 72 K CB -0.891 31.594 32.500 -0.024 0.000 0.874 72 K HN 0.303 8.408 8.250 -0.054 0.113 0.507 73 G N -2.598 106.158 108.800 -0.074 0.000 2.719 73 G HA2 0.135 4.085 3.960 -0.017 0.000 0.211 73 G HA3 0.135 4.146 3.960 -0.028 -0.068 0.211 73 G C -0.125 174.751 174.900 -0.040 0.000 1.140 73 G CA 0.537 45.615 45.100 -0.037 0.000 0.790 73 G HN -0.552 7.499 8.290 -0.101 0.178 0.529 74 L N -1.413 119.771 121.223 -0.065 0.000 2.307 74 L HA -0.011 4.304 4.340 -0.041 0.000 0.211 74 L C 0.599 177.453 176.870 -0.027 0.000 1.099 74 L CA 1.209 56.019 54.840 -0.050 0.000 0.816 74 L CB 0.174 42.201 42.059 -0.053 0.000 0.952 74 L HN -0.957 7.214 8.230 -0.097 0.000 0.455 75 R N -3.264 117.208 120.500 -0.047 0.000 2.115 75 R HA -0.229 4.266 4.340 0.258 0.000 0.226 75 R C 1.845 178.183 176.300 0.064 0.000 1.100 75 R CA 1.729 57.852 56.100 0.038 0.000 0.980 75 R CB -0.001 30.162 30.300 -0.229 0.000 0.875 75 R HN -0.863 7.331 8.270 -0.127 0.000 0.445 76 E N -2.181 118.025 120.200 0.010 0.000 2.285 76 E HA -0.167 4.210 4.350 0.046 0.000 0.194 76 E C 0.534 177.136 176.600 0.003 0.000 0.997 76 E CA 1.903 58.316 56.400 0.021 0.000 0.845 76 E CB -0.423 29.286 29.700 0.014 0.000 0.782 76 E HN -0.361 7.876 8.360 -0.024 0.108 0.491 77 K N -2.443 117.945 120.400 -0.020 0.000 2.432 77 K HA -0.137 4.166 4.320 -0.029 0.000 0.196 77 K C 0.690 177.244 176.600 -0.077 0.000 1.038 77 K CA 1.943 58.205 56.287 -0.042 0.000 0.986 77 K CB 0.045 32.517 32.500 -0.047 0.000 0.782 77 K HN -0.422 7.656 8.250 -0.023 0.157 0.485 78 C N -3.340 115.909 119.300 -0.086 0.000 2.524 78 C HA -0.133 4.197 4.460 -0.217 0.000 0.284 78 C C 0.428 175.391 174.990 -0.045 0.000 1.346 78 C CA 3.277 62.201 59.018 -0.157 0.000 1.739 78 C CB 1.282 28.833 27.740 -0.316 0.000 2.119 78 C HN -0.713 7.294 8.230 -0.029 0.206 0.501 79 D N -1.316 119.096 120.400 0.020 0.000 2.378 79 D HA -0.174 4.495 4.640 0.048 0.000 0.227 79 D C 0.775 177.084 176.300 0.015 0.000 1.012 79 D CA 2.386 56.411 54.000 0.042 0.000 0.905 79 D CB 0.236 41.080 40.800 0.073 0.000 0.895 79 D HN -0.635 7.754 8.370 0.032 0.000 0.532 80 E N -0.445 119.751 120.200 -0.007 0.000 2.033 80 E HA -0.154 4.194 4.350 -0.004 0.000 0.189 80 E C 0.106 176.696 176.600 -0.017 0.000 0.979 80 E CA 0.308 56.701 56.400 -0.013 0.000 0.802 80 E CB -0.132 29.555 29.700 -0.023 0.000 0.763 80 E HN -0.217 8.012 8.360 -0.017 0.121 0.449 81 A N -2.781 120.020 122.820 -0.032 0.000 2.791 81 A HA -0.252 4.038 4.320 -0.051 0.000 0.292 81 A C -0.551 177.016 177.584 -0.030 0.000 1.487 81 A CA 0.954 52.971 52.037 -0.034 0.000 0.760 81 A CB -2.096 16.893 19.000 -0.018 0.000 1.031 81 A HN -0.242 7.809 8.150 -0.044 0.072 0.503 82 G N -3.635 105.145 108.800 -0.034 0.000 2.645 82 G HA2 0.027 3.971 3.960 -0.028 0.000 0.210 82 G HA3 0.027 3.972 3.960 -0.026 0.000 0.210 82 G C -1.201 173.678 174.900 -0.035 0.000 1.304 82 G CA 0.159 45.241 45.100 -0.030 0.000 0.556 82 G HN 0.210 8.466 8.290 -0.039 0.011 1.003 83 L N 2.515 123.716 121.223 -0.038 0.000 2.265 83 L HA 0.105 4.423 4.340 -0.036 0.000 0.288 83 L C -0.981 175.859 176.870 -0.051 0.000 1.058 83 L CA -0.487 54.330 54.840 -0.038 0.000 0.809 83 L CB 0.773 42.813 42.059 -0.031 0.000 1.179 83 L HN -0.326 7.882 8.230 -0.037 0.000 0.429 84 K N 3.855 124.225 120.400 -0.049 0.000 2.322 84 K HA 0.023 4.295 4.320 -0.080 0.000 0.283 84 K C -0.286 176.278 176.600 -0.060 0.000 1.042 84 K CA 0.216 56.465 56.287 -0.062 0.000 0.958 84 K CB 0.541 33.010 32.500 -0.052 0.000 0.984 84 K HN 0.117 8.343 8.250 -0.041 0.000 0.473 85 G N 1.608 110.353 108.800 -0.093 0.000 3.937 85 G HA2 0.050 4.150 3.960 -0.056 0.000 0.232 85 G HA3 0.050 3.974 3.960 -0.061 0.000 0.232 85 G C -1.430 173.368 174.900 -0.170 0.000 3.605 85 G CA -0.313 44.734 45.100 -0.087 0.000 0.702 85 G HN 0.007 8.222 8.290 -0.125 0.000 0.296 86 I N -1.530 118.900 120.570 -0.233 0.000 2.584 86 I HA 0.030 3.749 4.170 -0.752 0.000 0.255 86 I C -0.491 175.467 176.117 -0.264 0.000 1.145 86 I CA 0.256 61.275 61.300 -0.468 0.000 1.462 86 I CB 0.993 38.726 38.000 -0.446 0.000 1.102 86 I HN -0.143 7.967 8.210 -0.167 0.000 0.433 87 K N -0.640 119.706 120.400 -0.089 0.000 2.316 87 K HA 0.010 4.360 4.320 0.050 0.000 0.289 87 K C -1.138 175.501 176.600 0.065 0.000 1.070 87 K CA -1.588 54.711 56.287 0.020 0.000 0.928 87 K CB -0.931 31.590 32.500 0.036 0.000 1.039 87 K HN -0.265 7.904 8.250 -0.095 0.024 0.480 88 L N 3.963 125.264 121.223 0.130 0.000 2.518 88 L HA 0.212 4.629 4.340 0.129 0.000 0.262 88 L C -2.079 174.944 176.870 0.256 0.000 0.982 88 L CA -0.356 54.573 54.840 0.150 0.000 0.873 88 L CB 1.717 43.841 42.059 0.107 0.000 1.198 88 L HN -0.070 8.252 8.230 0.153 0.000 0.427 89 F N 6.598 126.621 119.950 0.122 0.000 2.351 89 F HA 0.361 5.154 4.527 0.186 -0.154 0.362 89 F C -1.261 174.683 175.800 0.240 0.000 1.131 89 F CA -3.600 54.538 58.000 0.231 0.000 1.187 89 F CB 1.314 40.470 39.000 0.261 0.000 1.434 89 F HN 0.140 8.653 8.300 0.356 0.000 0.553 90 V N 6.148 126.265 119.914 0.338 0.000 2.338 90 V HA 0.404 4.493 4.120 -0.053 0.000 0.255 90 V C -0.934 175.166 176.094 0.010 0.000 1.082 90 V CA -2.579 59.749 62.300 0.047 0.000 0.951 90 V CB -0.995 30.797 31.823 -0.052 0.000 1.102 90 V HN 0.215 8.636 8.190 0.384 0.000 0.489 91 G N 6.187 114.780 108.800 -0.345 0.000 2.365 91 G HA2 -0.147 3.693 3.960 -0.336 0.000 0.249 91 G HA3 -0.147 3.121 3.960 -1.184 -0.019 0.249 91 G C -0.124 174.646 174.900 -0.217 0.000 1.288 91 G CA -0.293 44.448 45.100 -0.599 0.000 0.887 91 G HN -0.338 7.689 8.290 -0.439 0.000 0.524 92 G N 6.300 115.080 108.800 -0.034 0.000 5.259 92 G HA2 -0.512 3.499 3.960 0.085 0.000 0.288 92 G HA3 -0.512 3.467 3.960 -0.004 -0.021 0.288 92 G C -0.445 174.527 174.900 0.121 0.000 1.534 92 G CA -0.148 44.978 45.100 0.045 0.000 1.031 92 G HN -0.470 7.860 8.290 0.066 0.000 0.724 93 N N 3.199 121.925 118.700 0.043 0.000 2.750 93 N HA -0.443 4.414 4.740 0.046 -0.090 0.307 93 N C -1.611 174.008 175.510 0.181 0.000 1.174 93 N CA 1.326 54.398 53.050 0.037 0.000 0.751 93 N CB -0.400 37.995 38.487 -0.152 0.000 1.005 93 N HN -0.158 8.160 8.380 -0.025 0.047 0.570 94 I N -1.881 118.870 120.570 0.303 0.000 8.504 94 I HA -0.217 4.102 4.170 0.247 0.000 0.126 94 I C -1.607 174.707 176.117 0.328 0.000 1.858 94 I CA 0.079 61.572 61.300 0.323 0.000 2.037 94 I CB 0.183 38.418 38.000 0.391 0.000 3.843 94 I HN -0.187 8.096 8.210 0.308 0.112 0.169 95 V N 1.827 121.874 119.914 0.222 0.000 2.904 95 V HA 0.045 4.267 4.120 0.170 0.000 0.305 95 V C 0.791 176.976 176.094 0.152 0.000 1.067 95 V CA -1.190 61.209 62.300 0.166 0.000 1.044 95 V CB 0.678 32.565 31.823 0.106 0.000 1.050 95 V HN -0.130 8.170 8.190 0.184 0.000 0.475 96 V N 0.878 120.852 119.914 0.100 0.000 5.746 96 V HA -0.307 3.834 4.120 0.034 0.000 0.220 96 V C -1.108 174.986 176.094 -0.001 0.000 0.688 96 V CA 1.433 63.759 62.300 0.044 0.000 0.550 96 V CB -0.154 31.686 31.823 0.028 0.000 0.219 96 V HN 0.474 8.721 8.190 0.096 0.000 0.512 97 G N 1.261 110.039 108.800 -0.037 0.000 2.702 97 G HA2 0.213 3.967 3.960 -0.344 0.000 0.296 97 G HA3 0.213 3.990 3.960 -0.305 0.000 0.296 97 G C -3.145 171.377 174.900 -0.631 0.000 1.463 97 G CA 0.119 45.014 45.100 -0.341 0.000 0.890 97 G HN -0.566 7.749 8.290 0.041 0.000 0.534 98 K N 3.133 122.961 120.400 -0.953 0.000 2.535 98 K HA 0.308 4.180 4.320 -0.748 0.000 0.310 98 K C -0.826 175.405 176.600 -0.614 0.000 1.178 98 K CA 0.616 56.502 56.287 -0.668 0.000 1.052 98 K CB 2.506 34.913 32.500 -0.156 0.000 1.364 98 K HN -0.201 7.748 8.250 -0.889 -0.233 0.475 99 Q N 2.493 121.860 119.800 -0.721 0.000 6.278 99 Q HA -0.359 3.947 4.340 -0.057 0.000 0.306 99 Q C -1.390 174.263 176.000 -0.579 0.000 1.991 99 Q CA 2.217 57.801 55.803 -0.365 0.000 0.436 99 Q CB -0.812 27.826 28.738 -0.168 0.000 0.179 99 Q HN 0.501 8.254 8.270 -0.863 0.000 0.736 100 N N 1.698 120.017 118.700 -0.636 0.000 2.415 100 N HA 0.053 4.655 4.740 -0.229 0.000 0.246 100 N C -0.852 174.321 175.510 -0.562 0.000 1.078 100 N CA -0.555 52.247 53.050 -0.413 0.000 0.942 100 N CB -0.834 37.505 38.487 -0.246 0.000 1.140 100 N HN -0.381 7.531 8.380 -0.620 0.096 0.501 101 W N 3.508 124.827 121.300 0.030 0.000 2.736 101 W HA 0.295 4.986 4.660 0.051 0.000 0.355 101 W C -1.938 174.590 176.519 0.016 0.000 1.102 101 W CA -2.132 55.238 57.345 0.041 0.000 1.164 101 W CB 1.059 30.559 29.460 0.066 0.000 1.422 101 W HN -0.480 7.716 8.180 0.027 0.000 0.572 102 P HA 0.058 4.532 4.420 0.090 0.000 0.333 102 P C -1.281 176.073 177.300 0.089 0.000 1.343 102 P CA -0.332 62.848 63.100 0.132 0.000 0.761 102 P CB 0.629 32.387 31.700 0.097 0.000 1.701 103 D N -3.484 116.930 120.400 0.023 0.000 2.277 103 D HA -0.252 4.372 4.640 -0.028 0.000 0.208 103 D C 2.063 178.313 176.300 -0.085 0.000 0.962 103 D CA 2.240 56.222 54.000 -0.030 0.000 0.865 103 D CB -0.350 40.426 40.800 -0.039 0.000 0.939 103 D HN -0.024 8.356 8.370 0.017 0.000 0.510 104 V N -0.126 119.763 119.914 -0.041 0.000 2.216 104 V HA -0.369 3.683 4.120 -0.113 0.000 0.243 104 V C 0.605 176.636 176.094 -0.105 0.000 1.044 104 V CA 3.616 65.888 62.300 -0.047 0.000 0.995 104 V CB 0.089 31.923 31.823 0.019 0.000 0.633 104 V HN -0.385 7.766 8.190 0.002 0.040 0.446 105 E N -2.866 117.376 120.200 0.070 0.000 2.335 105 E HA -0.077 4.410 4.350 0.148 -0.048 0.191 105 E C 0.270 176.897 176.600 0.044 0.000 1.077 105 E CA 0.387 56.832 56.400 0.075 0.000 1.010 105 E CB -0.949 28.692 29.700 -0.099 0.000 1.141 105 E HN 0.005 8.444 8.360 0.133 0.000 0.452 106 Q N -0.462 119.311 119.800 -0.046 0.000 2.123 106 Q HA -0.224 4.151 4.340 0.057 0.000 0.196 106 Q C 1.336 177.264 176.000 -0.120 0.000 0.958 106 Q CA 3.078 58.864 55.803 -0.028 0.000 0.841 106 Q CB 0.254 28.969 28.738 -0.038 0.000 0.915 106 Q HN -0.240 7.757 8.270 -0.088 0.221 0.455 107 R N -2.305 118.009 120.500 -0.311 0.000 2.119 107 R HA -0.123 4.091 4.340 -0.209 0.000 0.222 107 R C 2.220 178.320 176.300 -0.333 0.000 1.088 107 R CA 2.599 58.470 56.100 -0.381 0.000 0.984 107 R CB -0.113 29.856 30.300 -0.552 0.000 0.884 107 R HN -0.722 7.309 8.270 -0.399 0.000 0.447 108 F N -3.926 115.987 119.950 -0.061 0.000 2.664 108 F HA 0.207 4.617 4.527 -0.194 0.000 0.301 108 F C 0.646 176.351 175.800 -0.159 0.000 1.126 108 F CA -1.795 56.117 58.000 -0.146 0.000 1.373 108 F CB -1.532 37.383 39.000 -0.141 0.000 1.042 108 F HN -0.656 7.262 8.300 -0.606 0.019 0.535 109 K N 1.658 122.066 120.400 0.013 0.000 2.202 109 K HA -0.103 4.265 4.320 0.079 0.000 0.201 109 K C 1.271 177.862 176.600 -0.014 0.000 1.051 109 K CA 1.598 57.912 56.287 0.045 0.000 0.977 109 K CB -0.102 32.453 32.500 0.093 0.000 0.792 109 K HN -0.599 7.409 8.250 -0.039 0.218 0.469 110 A N -0.771 122.028 122.820 -0.034 0.000 1.933 110 A HA -0.195 4.114 4.320 -0.018 0.000 0.218 110 A C 1.789 179.325 177.584 -0.080 0.000 1.175 110 A CA 2.519 54.535 52.037 -0.036 0.000 0.628 110 A CB -0.786 18.198 19.000 -0.027 0.000 0.814 110 A HN -0.496 7.630 8.150 -0.039 0.000 0.444 111 M N -3.560 115.938 119.600 -0.170 0.000 2.074 111 M HA -0.183 4.117 4.480 -0.300 0.000 0.258 111 M C 1.384 177.337 176.300 -0.578 0.000 1.083 111 M CA 1.659 56.666 55.300 -0.489 0.000 1.128 111 M CB 0.676 32.838 32.600 -0.730 0.000 1.301 111 M HN -0.625 7.558 8.290 -0.111 0.041 0.417 112 G N -2.600 105.928 108.800 -0.453 0.000 2.420 112 G HA2 -0.243 3.770 3.960 -0.168 0.000 0.305 112 G HA3 -0.243 3.791 3.960 -0.083 -0.124 0.305 112 G C 0.087 174.908 174.900 -0.131 0.000 0.971 112 G CA 1.058 46.028 45.100 -0.216 0.000 0.843 112 G HN -0.269 7.675 8.290 -0.361 0.130 0.512 113 F N -5.577 114.392 119.950 0.032 0.000 2.780 113 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 113 F C -1.084 174.709 175.800 -0.011 0.000 1.146 113 F CA -2.093 55.910 58.000 0.006 0.000 1.428 113 F CB -0.924 38.080 39.000 0.006 0.000 1.115 113 F HN -0.598 6.893 8.300 -1.254 0.058 0.583 114 D N -1.169 119.364 120.400 0.223 0.000 2.217 114 D HA 0.362 5.263 4.640 0.207 -0.136 0.243 114 D C -0.305 176.043 176.300 0.080 0.000 1.054 114 D CA -1.221 52.879 54.000 0.167 0.000 0.838 114 D CB 2.107 42.975 40.800 0.112 0.000 1.162 114 D HN -0.521 7.756 8.370 -0.022 0.079 0.472 115 R N 0.795 121.359 120.500 0.106 0.000 2.875 115 R HA 0.377 4.811 4.340 0.156 0.000 0.251 115 R C -2.038 174.522 176.300 0.434 0.000 1.123 115 R CA -2.222 53.962 56.100 0.140 0.000 1.064 115 R CB 2.054 32.195 30.300 -0.264 0.000 1.205 115 R HN -0.026 8.329 8.270 0.142 0.000 0.503 116 V N -2.181 118.062 119.914 0.549 0.000 3.078 116 V HA 0.462 5.001 4.120 0.561 -0.082 0.311 116 V C -1.271 175.185 176.094 0.604 0.000 1.138 116 V CA -2.066 60.561 62.300 0.545 0.000 1.007 116 V CB 3.487 35.498 31.823 0.314 0.000 1.045 116 V HN 0.073 8.567 8.190 0.506 0.000 0.432 117 Y N 1.821 122.210 120.300 0.148 0.000 2.352 117 Y HA 0.264 4.862 4.550 0.080 0.000 0.326 117 Y C -2.037 173.940 175.900 0.128 0.000 1.166 117 Y CA -2.431 55.694 58.100 0.043 0.000 1.182 117 Y CB -0.330 38.041 38.460 -0.148 0.000 1.216 117 Y HN -0.424 8.182 8.280 0.543 0.000 0.474 118 P HA 0.237 4.778 4.420 0.202 0.000 0.271 118 P C -2.003 175.393 177.300 0.161 0.000 1.218 118 P CA -1.650 61.560 63.100 0.184 0.000 0.780 118 P CB -0.105 31.665 31.700 0.116 0.000 0.901 119 P HA -0.046 4.435 4.420 0.103 0.000 0.280 119 P C -0.026 177.320 177.300 0.078 0.000 1.300 119 P CA -0.481 62.684 63.100 0.109 0.000 0.785 119 P CB -0.109 31.661 31.700 0.117 0.000 0.874 120 G N 5.628 114.467 108.800 0.065 0.000 2.270 120 G HA2 -0.328 3.658 3.960 0.042 0.000 0.224 120 G HA3 -0.328 3.659 3.960 0.044 0.000 0.224 120 G C -0.413 174.517 174.900 0.051 0.000 1.079 120 G CA -0.110 45.020 45.100 0.049 0.000 0.807 120 G HN 0.161 8.491 8.290 0.066 0.000 0.492 121 T N -0.132 114.461 114.554 0.064 0.000 2.852 121 T HA 0.147 4.530 4.350 0.055 0.000 0.281 121 T C -0.132 174.599 174.700 0.051 0.000 0.993 121 T CA -1.324 60.815 62.100 0.065 0.000 0.933 121 T CB 1.429 70.356 68.868 0.098 0.000 1.187 121 T HN -0.480 7.803 8.240 0.072 0.000 0.559 122 S N 2.015 117.742 115.700 0.045 0.000 2.634 122 S HA 0.202 4.688 4.470 0.028 0.000 0.261 122 S C -0.839 173.786 174.600 0.042 0.000 1.271 122 S CA -1.413 56.807 58.200 0.034 0.000 0.985 122 S CB -1.323 61.892 63.200 0.025 0.000 0.968 122 S HN -0.022 8.316 8.310 0.046 0.000 0.568 123 P HA 0.233 4.679 4.420 0.043 0.000 0.261 123 P C 0.255 177.570 177.300 0.025 0.000 1.268 123 P CA 0.827 63.947 63.100 0.033 0.000 0.833 123 P CB 0.699 32.414 31.700 0.026 0.000 1.231 124 E N -1.222 118.987 120.200 0.015 0.000 2.418 124 E HA -0.228 4.117 4.350 -0.007 0.000 0.197 124 E C 1.303 177.897 176.600 -0.010 0.000 1.026 124 E CA 2.086 58.486 56.400 -0.000 0.000 0.862 124 E CB -0.540 29.160 29.700 0.000 0.000 0.799 124 E HN 0.539 8.845 8.360 0.018 0.065 0.518 125 T N -1.734 112.817 114.554 -0.006 0.000 2.942 125 T HA -0.234 4.048 4.350 -0.113 0.000 0.265 125 T C 0.631 175.259 174.700 -0.119 0.000 1.062 125 T CA 3.076 65.118 62.100 -0.097 0.000 1.139 125 T CB 0.040 68.879 68.868 -0.048 0.000 0.883 125 T HN -0.536 7.660 8.240 0.028 0.060 0.468 126 T N -1.499 113.082 114.554 0.045 0.000 3.014 126 T HA -0.069 4.369 4.350 0.147 0.000 0.263 126 T C 1.322 176.028 174.700 0.010 0.000 1.078 126 T CA 2.673 64.821 62.100 0.081 0.000 1.135 126 T CB 0.389 69.309 68.868 0.085 0.000 0.895 126 T HN -0.666 7.493 8.240 0.062 0.118 0.480 127 I N 0.987 121.547 120.570 -0.017 0.000 2.493 127 I HA -0.356 3.773 4.170 -0.068 0.000 0.254 127 I C 1.191 177.293 176.117 -0.025 0.000 1.160 127 I CA 2.554 63.829 61.300 -0.043 0.000 1.445 127 I CB -0.767 37.204 38.000 -0.047 0.000 1.086 127 I HN -0.785 7.319 8.210 -0.011 0.100 0.433 128 A N -2.165 120.651 122.820 -0.007 0.000 2.238 128 A HA -0.050 4.281 4.320 0.019 0.000 0.208 128 A C 0.828 178.492 177.584 0.133 0.000 1.177 128 A CA 1.526 53.581 52.037 0.031 0.000 0.804 128 A CB -0.688 18.325 19.000 0.021 0.000 0.823 128 A HN -0.433 7.656 8.150 -0.021 0.049 0.482 129 D N 0.032 120.492 120.400 0.100 0.000 2.084 129 D HA -0.240 4.649 4.640 0.414 0.000 0.194 129 D C 1.315 177.753 176.300 0.230 0.000 0.990 129 D CA 3.109 57.258 54.000 0.249 0.000 0.826 129 D CB 0.058 40.966 40.800 0.180 0.000 0.971 129 D HN -0.777 7.437 8.370 0.032 0.175 0.453 130 M N -3.456 116.181 119.600 0.061 0.000 2.561 130 M HA 0.006 4.500 4.480 0.024 0.000 0.238 130 M C 1.328 177.611 176.300 -0.028 0.000 1.131 130 M CA -0.096 55.185 55.300 -0.032 0.000 1.046 130 M CB -0.255 32.200 32.600 -0.242 0.000 1.532 130 M HN -0.675 7.631 8.290 0.026 0.000 0.497 131 K N 0.397 120.799 120.400 0.003 0.000 2.067 131 K HA -0.206 4.097 4.320 -0.027 0.000 0.203 131 K C 1.668 178.264 176.600 -0.006 0.000 1.048 131 K CA 3.180 59.461 56.287 -0.010 0.000 0.954 131 K CB 0.124 32.620 32.500 -0.006 0.000 0.737 131 K HN -0.247 7.911 8.250 0.031 0.110 0.444 132 E N -2.178 118.017 120.200 -0.009 0.000 2.140 132 E HA -0.126 4.197 4.350 -0.045 0.000 0.191 132 E C 1.927 178.485 176.600 -0.070 0.000 0.973 132 E CA 2.362 58.725 56.400 -0.061 0.000 0.829 132 E CB -0.083 29.541 29.700 -0.127 0.000 0.781 132 E HN -0.599 7.776 8.360 0.026 0.000 0.466 133 V N -0.929 118.955 119.914 -0.050 0.000 2.667 133 V HA -0.323 3.758 4.120 -0.066 0.000 0.252 133 V C 1.328 177.443 176.094 0.036 0.000 1.065 133 V CA 3.158 65.448 62.300 -0.018 0.000 1.083 133 V CB -0.225 31.622 31.823 0.040 0.000 0.692 133 V HN -0.680 7.502 8.190 -0.014 0.000 0.468 134 L N -4.706 116.548 121.223 0.052 0.000 2.162 134 L HA -0.112 4.479 4.340 0.113 -0.183 0.205 134 L C 1.463 178.359 176.870 0.044 0.000 1.086 134 L CA 1.043 55.932 54.840 0.081 0.000 0.778 134 L CB -0.069 42.047 42.059 0.096 0.000 0.928 134 L HN -0.884 7.351 8.230 0.036 0.017 0.446 135 G N -1.332 107.479 108.800 0.018 0.000 2.752 135 G HA2 -0.118 3.850 3.960 0.014 0.000 0.209 135 G HA3 -0.118 3.922 3.960 -0.002 -0.081 0.209 135 G C -1.022 173.879 174.900 0.001 0.000 1.392 135 G CA 1.203 46.307 45.100 0.007 0.000 0.873 135 G HN -0.488 7.808 8.290 0.010 0.000 0.586 136 V N -4.679 115.227 119.914 -0.014 0.000 3.167 136 V HA 0.251 4.365 4.120 -0.011 0.000 0.293 136 V C -2.006 174.066 176.094 -0.037 0.000 1.379 136 V CA -2.032 60.258 62.300 -0.016 0.000 1.019 136 V CB 2.513 34.332 31.823 -0.007 0.000 1.115 136 V HN -0.751 7.425 8.190 -0.022 0.000 0.442 137 E N 0.000 120.180 120.200 -0.034 0.000 2.725 137 E HA 0.000 4.318 4.350 -0.053 0.000 0.291 137 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 137 E CB 0.000 29.643 29.700 -0.095 0.000 0.812 137 E HN 0.000 8.349 8.360 -0.018 0.000 0.440