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 2qao_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ARVKRGVIAR ARHKKILKQA KGYYGARSRV YRVAFQAVIK AGQYAYRDRR DATA SEQUENCE QRKRQFRQLW IARINAAARQ NGISYSKFIN GLKKASVEID RKILADIAVF DATA SEQUENCE DKVAFTALVE KAKAALA 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 R N -0.092 120.406 120.500 -0.004 0.000 2.802 2 R HA 0.311 4.651 4.340 -0.000 0.000 0.264 2 R C -0.423 175.874 176.300 -0.005 0.000 0.996 2 R CA 0.979 57.076 56.100 -0.005 0.000 1.123 2 R CB 0.328 30.624 30.300 -0.006 0.000 0.996 2 R HN 0.261 8.531 8.270 -0.000 0.000 0.444 3 V N 4.587 124.497 119.914 -0.006 0.000 2.540 3 V HA 0.146 4.266 4.120 -0.000 0.000 0.302 3 V C 1.113 177.201 176.094 -0.009 0.000 1.035 3 V CA -0.721 61.575 62.300 -0.006 0.000 0.873 3 V CB 1.688 33.508 31.823 -0.005 0.000 0.992 3 V HN 0.905 9.095 8.190 -0.000 0.000 0.428 4 K N 2.354 122.748 120.400 -0.010 0.000 2.007 4 K HA -0.235 4.085 4.320 -0.000 0.000 0.231 4 K C 1.050 177.640 176.600 -0.018 0.000 1.044 4 K CA 2.272 58.551 56.287 -0.013 0.000 0.996 4 K CB -0.168 32.325 32.500 -0.012 0.000 0.738 4 K HN 0.614 8.864 8.250 -0.000 0.000 0.447 5 R N -0.487 120.003 120.500 -0.018 0.000 3.267 5 R HA -0.209 4.131 4.340 -0.000 0.000 0.254 5 R C 0.106 176.385 176.300 -0.035 0.000 0.993 5 R CA 0.342 56.428 56.100 -0.023 0.000 0.670 5 R CB -1.532 28.755 30.300 -0.021 0.000 1.125 5 R HN 0.640 8.910 8.270 -0.000 0.000 0.434 6 G N -0.949 107.830 108.800 -0.036 0.000 2.474 6 G HA2 0.140 4.100 3.960 -0.000 0.000 0.182 6 G HA3 0.140 4.100 3.960 -0.000 0.000 0.182 6 G C 0.939 175.809 174.900 -0.050 0.000 1.702 6 G CA 0.167 45.239 45.100 -0.046 0.000 0.708 6 G HN 0.333 8.623 8.290 -0.000 0.000 0.753 7 V N -0.010 119.883 119.914 -0.036 0.000 2.392 7 V HA -0.106 4.014 4.120 -0.000 0.000 0.249 7 V C 2.579 178.658 176.094 -0.026 0.000 1.059 7 V CA 1.952 64.234 62.300 -0.031 0.000 1.051 7 V CB -0.688 31.123 31.823 -0.020 0.000 0.658 7 V HN 0.224 8.414 8.190 -0.000 0.000 0.455 8 I N 1.067 121.625 120.570 -0.020 0.000 2.700 8 I HA -0.015 4.155 4.170 -0.000 0.000 0.261 8 I C 2.320 178.431 176.117 -0.009 0.000 1.219 8 I CA 1.203 62.497 61.300 -0.009 0.000 1.463 8 I CB -0.667 37.330 38.000 -0.005 0.000 1.092 8 I HN 0.397 8.607 8.210 -0.000 0.000 0.452 9 A N 1.180 123.979 122.820 -0.034 0.000 1.849 9 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 9 A C 2.094 179.631 177.584 -0.078 0.000 1.269 9 A CA 0.977 52.979 52.037 -0.058 0.000 0.605 9 A CB -0.652 18.283 19.000 -0.108 0.000 0.937 9 A HN 0.480 8.630 8.150 -0.000 0.000 0.461 10 R N 0.302 120.720 120.500 -0.135 0.000 2.389 10 R HA 0.313 4.653 4.340 -0.000 0.000 0.210 10 R C 1.070 177.368 176.300 -0.004 0.000 1.157 10 R CA 0.974 57.001 56.100 -0.122 0.000 1.169 10 R CB -0.440 29.774 30.300 -0.143 0.000 1.004 10 R HN 0.332 8.602 8.270 -0.000 0.000 0.482 11 A N 1.964 124.792 122.820 0.014 0.000 1.909 11 A HA -0.022 4.298 4.320 -0.000 0.000 0.210 11 A C 2.094 179.707 177.584 0.048 0.000 1.273 11 A CA 0.374 52.425 52.037 0.024 0.000 0.654 11 A CB -0.262 18.744 19.000 0.011 0.000 0.945 11 A HN 0.488 8.638 8.150 -0.000 0.000 0.471 12 R N -1.067 119.470 120.500 0.062 0.000 2.189 12 R HA -0.104 4.236 4.340 -0.000 0.000 0.223 12 R C 1.860 178.224 176.300 0.106 0.000 1.092 12 R CA 1.526 57.668 56.100 0.070 0.000 0.989 12 R CB -0.774 29.575 30.300 0.080 0.000 0.876 12 R HN 0.689 8.959 8.270 -0.000 0.000 0.457 13 H N 1.213 120.273 119.070 -0.018 0.000 2.276 13 H HA -0.056 4.500 4.556 -0.000 0.000 0.301 13 H C 1.738 177.085 175.328 0.031 0.000 1.073 13 H CA 1.905 57.917 56.048 -0.059 0.000 1.311 13 H CB 0.147 29.765 29.762 -0.240 0.000 1.379 13 H HN 0.187 8.467 8.280 -0.000 0.000 0.494 14 K N 0.875 121.351 120.400 0.126 0.000 2.152 14 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 14 K C 2.306 178.925 176.600 0.031 0.000 1.048 14 K CA 0.828 57.156 56.287 0.069 0.000 0.933 14 K CB 0.151 32.676 32.500 0.042 0.000 0.721 14 K HN 0.036 8.286 8.250 -0.000 0.000 0.447 15 K N 1.012 121.426 120.400 0.024 0.000 1.977 15 K HA -0.196 4.124 4.320 -0.000 0.000 0.218 15 K C 1.984 178.557 176.600 -0.044 0.000 1.051 15 K CA 1.772 58.052 56.287 -0.012 0.000 0.953 15 K CB -0.407 32.085 32.500 -0.013 0.000 0.727 15 K HN 0.046 8.296 8.250 -0.000 0.000 0.445 16 I N 1.352 121.883 120.570 -0.066 0.000 2.118 16 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 16 I C 1.479 177.543 176.117 -0.088 0.000 1.070 16 I CA 0.677 61.886 61.300 -0.151 0.000 1.327 16 I CB -0.467 37.365 38.000 -0.281 0.000 1.034 16 I HN 0.157 8.367 8.210 -0.000 0.000 0.405 17 L N 1.330 122.555 121.223 0.004 0.000 2.530 17 L HA -0.014 4.326 4.340 -0.000 0.000 0.247 17 L C 0.998 177.855 176.870 -0.022 0.000 1.416 17 L CA 1.082 55.935 54.840 0.021 0.000 1.202 17 L CB -1.205 40.914 42.059 0.100 0.000 1.415 17 L HN 0.299 8.529 8.230 -0.000 0.000 0.443 18 K N -0.326 120.031 120.400 -0.073 0.000 2.623 18 K HA -0.004 4.316 4.320 -0.000 0.000 0.162 18 K C 0.991 177.507 176.600 -0.139 0.000 2.231 18 K CA 0.138 56.374 56.287 -0.086 0.000 1.364 18 K CB -0.225 32.242 32.500 -0.054 0.000 2.500 18 K HN 0.405 8.655 8.250 -0.000 0.000 0.525 19 Q N 0.519 120.237 119.800 -0.137 0.000 2.541 19 Q HA 0.060 4.400 4.340 -0.000 0.000 0.215 19 Q C 1.238 177.064 176.000 -0.289 0.000 0.977 19 Q CA 0.973 56.685 55.803 -0.152 0.000 0.934 19 Q CB 0.356 29.031 28.738 -0.106 0.000 0.988 19 Q HN 0.376 8.646 8.270 -0.000 0.000 0.521 20 A N 0.269 122.862 122.820 -0.379 0.000 2.252 20 A HA 0.051 4.371 4.320 -0.000 0.000 0.213 20 A C 0.457 177.523 177.584 -0.864 0.000 1.188 20 A CA -0.243 51.327 52.037 -0.779 0.000 0.863 20 A CB 0.423 19.253 19.000 -0.283 0.000 0.893 20 A HN -0.069 8.081 8.150 -0.000 0.000 0.495 21 K N 0.631 120.776 120.400 -0.426 0.000 2.473 21 K HA 0.171 4.491 4.320 -0.000 0.000 0.277 21 K C 1.111 177.552 176.600 -0.265 0.000 1.052 21 K CA 1.180 57.313 56.287 -0.256 0.000 1.114 21 K CB -0.095 32.318 32.500 -0.144 0.000 0.869 21 K HN 0.846 9.096 8.250 -0.000 0.000 0.481 22 G N 3.071 111.803 108.800 -0.114 0.000 2.284 22 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.201 22 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.201 22 G C -0.090 174.952 174.900 0.236 0.000 0.998 22 G CA -0.488 44.633 45.100 0.035 0.000 0.651 22 G HN 0.563 8.853 8.290 -0.000 0.000 0.489 23 Y N 0.211 120.544 120.300 0.056 0.000 2.309 23 Y HA 0.508 5.058 4.550 -0.000 0.000 0.327 23 Y C 0.993 176.960 175.900 0.111 0.000 1.172 23 Y CA -1.277 56.868 58.100 0.076 0.000 1.280 23 Y CB 0.632 39.119 38.460 0.044 0.000 1.234 23 Y HN 0.212 8.492 8.280 -0.000 0.000 0.512 24 Y N 2.056 122.458 120.300 0.169 0.000 2.330 24 Y HA 0.385 4.935 4.550 -0.000 0.000 0.341 24 Y C 0.786 176.737 175.900 0.085 0.000 1.278 24 Y CA 0.321 58.478 58.100 0.095 0.000 1.453 24 Y CB 0.201 38.695 38.460 0.057 0.000 1.342 24 Y HN 0.858 9.138 8.280 -0.000 0.000 0.590 25 G N 1.855 109.993 108.800 -1.103 0.000 2.668 25 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.266 25 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.266 25 G C 0.871 175.605 174.900 -0.277 0.000 1.328 25 G CA 0.439 45.052 45.100 -0.812 0.000 0.911 25 G HN 1.651 9.941 8.290 -0.000 0.000 0.567 26 A N -0.780 121.931 122.820 -0.183 0.000 2.093 26 A HA -0.149 4.171 4.320 -0.000 0.000 0.222 26 A C 2.439 180.014 177.584 -0.015 0.000 1.162 26 A CA 2.337 54.333 52.037 -0.068 0.000 0.655 26 A CB -0.452 18.523 19.000 -0.041 0.000 0.805 26 A HN 0.759 8.909 8.150 -0.000 0.000 0.461 27 R N -0.431 120.066 120.500 -0.005 0.000 2.204 27 R HA -0.133 4.207 4.340 -0.000 0.000 0.253 27 R C 0.740 177.118 176.300 0.131 0.000 1.172 27 R CA 1.591 57.753 56.100 0.103 0.000 0.994 27 R CB -0.207 30.195 30.300 0.171 0.000 0.874 27 R HN 0.493 8.763 8.270 -0.000 0.000 0.462 28 S N -0.457 115.282 115.700 0.065 0.000 2.754 28 S HA 0.154 4.624 4.470 -0.000 0.000 0.247 28 S C -0.556 174.048 174.600 0.006 0.000 1.031 28 S CA -0.505 57.701 58.200 0.011 0.000 1.014 28 S CB 0.516 63.719 63.200 0.006 0.000 0.918 28 S HN 0.335 8.645 8.310 -0.000 0.000 0.519 29 R N -0.293 120.218 120.500 0.018 0.000 3.189 29 R HA 0.561 4.901 4.340 -0.000 0.000 0.222 29 R C -0.820 175.505 176.300 0.042 0.000 1.735 29 R CA -0.365 55.750 56.100 0.025 0.000 1.129 29 R CB -0.248 30.058 30.300 0.010 0.000 1.549 29 R HN 0.045 8.315 8.270 -0.000 0.000 0.525 30 V N 1.156 121.119 119.914 0.081 0.000 7.174 30 V HA 0.144 4.264 4.120 -0.000 0.000 0.052 30 V C -1.396 174.840 176.094 0.236 0.000 0.784 30 V CA 1.009 63.382 62.300 0.121 0.000 0.508 30 V CB 0.106 31.978 31.823 0.083 0.000 0.928 30 V HN 0.655 8.845 8.190 -0.000 0.000 0.747 31 Y N 0.233 120.550 120.300 0.029 0.000 2.330 31 Y HA 0.104 4.654 4.550 -0.000 0.000 0.102 31 Y C 1.694 177.627 175.900 0.055 0.000 0.986 31 Y CA 1.102 59.205 58.100 0.005 0.000 1.735 31 Y CB -0.647 37.793 38.460 -0.032 0.000 1.107 31 Y HN 0.305 8.585 8.280 -0.000 0.000 0.217 32 R N 0.790 121.303 120.500 0.022 0.000 2.204 32 R HA -0.184 4.156 4.340 -0.000 0.000 0.253 32 R C 1.807 178.044 176.300 -0.104 0.000 1.172 32 R CA 2.582 58.633 56.100 -0.082 0.000 0.994 32 R CB -0.447 29.878 30.300 0.042 0.000 0.874 32 R HN 0.502 8.772 8.270 -0.000 0.000 0.462 33 V N -3.605 116.281 119.914 -0.046 0.000 2.922 33 V HA 0.273 4.393 4.120 -0.000 0.000 0.242 33 V C 1.996 178.090 176.094 -0.001 0.000 1.094 33 V CA 0.998 63.283 62.300 -0.024 0.000 1.106 33 V CB 0.029 31.848 31.823 -0.006 0.000 0.799 33 V HN 0.173 8.363 8.190 -0.000 0.000 0.474 34 A N -0.090 122.726 122.820 -0.007 0.000 2.019 34 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 34 A C 2.013 179.584 177.584 -0.022 0.000 1.164 34 A CA 2.030 54.078 52.037 0.018 0.000 0.644 34 A CB -0.821 18.178 19.000 -0.001 0.000 0.805 34 A HN 0.658 8.808 8.150 -0.000 0.000 0.449 35 F N 0.626 120.388 119.950 -0.315 0.000 2.074 35 F HA -0.091 4.436 4.527 -0.000 0.000 0.293 35 F C 2.368 178.051 175.800 -0.195 0.000 1.116 35 F CA 1.840 59.631 58.000 -0.349 0.000 1.212 35 F CB -0.736 37.892 39.000 -0.619 0.000 0.998 35 F HN 0.303 8.603 8.300 -0.000 0.000 0.471 36 Q N -0.139 119.746 119.800 0.141 0.000 2.515 36 Q HA -0.114 4.226 4.340 -0.000 0.000 0.215 36 Q C 1.997 178.010 176.000 0.022 0.000 0.983 36 Q CA 0.755 56.583 55.803 0.041 0.000 0.905 36 Q CB -0.304 28.409 28.738 -0.043 0.000 0.961 36 Q HN 0.508 8.778 8.270 -0.000 0.000 0.503 37 A N 0.015 122.868 122.820 0.055 0.000 1.864 37 A HA -0.047 4.273 4.320 -0.000 0.000 0.213 37 A C 2.215 179.853 177.584 0.090 0.000 1.266 37 A CA 0.583 52.658 52.037 0.064 0.000 0.612 37 A CB -0.652 18.478 19.000 0.216 0.000 0.940 37 A HN 0.155 8.305 8.150 -0.000 0.000 0.463 38 V N 1.286 121.271 119.914 0.117 0.000 2.250 38 V HA -0.333 3.787 4.120 -0.000 0.000 0.250 38 V C 2.468 178.573 176.094 0.018 0.000 1.060 38 V CA 2.060 64.399 62.300 0.065 0.000 1.030 38 V CB -0.921 30.856 31.823 -0.077 0.000 0.643 38 V HN 0.508 8.698 8.190 -0.000 0.000 0.445 39 I N -0.367 120.215 120.570 0.020 0.000 2.093 39 I HA -0.319 3.851 4.170 -0.000 0.000 0.239 39 I C 2.613 178.699 176.117 -0.051 0.000 1.026 39 I CA 2.014 63.329 61.300 0.024 0.000 1.295 39 I CB -1.246 36.808 38.000 0.090 0.000 1.007 39 I HN 0.345 8.555 8.210 -0.000 0.000 0.401 40 K N 0.695 121.027 120.400 -0.112 0.000 2.020 40 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 40 K C 2.152 178.612 176.600 -0.233 0.000 1.050 40 K CA 1.880 57.994 56.287 -0.288 0.000 0.929 40 K CB -0.661 31.617 32.500 -0.370 0.000 0.714 40 K HN 0.404 8.654 8.250 -0.000 0.000 0.443 41 A N 0.474 123.251 122.820 -0.071 0.000 1.927 41 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 41 A C 2.450 180.079 177.584 0.074 0.000 1.185 41 A CA 2.567 54.639 52.037 0.059 0.000 0.639 41 A CB -1.256 17.824 19.000 0.133 0.000 0.820 41 A HN 0.471 8.621 8.150 -0.000 0.000 0.451 42 G N -1.233 107.589 108.800 0.037 0.000 2.446 42 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 42 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 42 G C 1.620 176.567 174.900 0.078 0.000 1.168 42 G CA 1.157 46.289 45.100 0.054 0.000 0.771 42 G HN 0.652 8.942 8.290 -0.000 0.000 0.551 43 Q N -0.668 119.142 119.800 0.016 0.000 1.990 43 Q HA -0.036 4.304 4.340 -0.000 0.000 0.200 43 Q C 2.315 178.416 176.000 0.170 0.000 0.980 43 Q CA 1.297 57.121 55.803 0.036 0.000 0.832 43 Q CB -0.395 28.291 28.738 -0.086 0.000 0.897 43 Q HN 0.689 8.959 8.270 -0.000 0.000 0.427 44 Y N 0.059 120.381 120.300 0.036 0.000 2.365 44 Y HA -0.306 4.244 4.550 -0.000 0.000 0.287 44 Y C 2.176 178.094 175.900 0.031 0.000 1.162 44 Y CA -0.028 58.085 58.100 0.021 0.000 1.260 44 Y CB 0.006 38.462 38.460 -0.006 0.000 0.976 44 Y HN 0.254 8.534 8.280 -0.000 0.000 0.548 45 A N -0.334 122.614 122.820 0.212 0.000 1.843 45 A HA -0.195 4.125 4.320 -0.000 0.000 0.213 45 A C 1.796 179.459 177.584 0.133 0.000 1.239 45 A CA 0.865 52.984 52.037 0.137 0.000 0.606 45 A CB -1.428 17.644 19.000 0.120 0.000 0.903 45 A HN 0.510 8.660 8.150 -0.000 0.000 0.455 46 Y N 0.754 121.079 120.300 0.042 0.000 2.181 46 Y HA -0.317 4.233 4.550 -0.000 0.000 0.284 46 Y C 2.560 178.475 175.900 0.026 0.000 1.179 46 Y CA 2.508 60.625 58.100 0.028 0.000 1.179 46 Y CB -0.137 38.337 38.460 0.023 0.000 0.973 46 Y HN 0.328 8.608 8.280 -0.000 0.000 0.519 47 R N 0.160 120.811 120.500 0.252 0.000 2.056 47 R HA -0.149 4.191 4.340 -0.000 0.000 0.227 47 R C 1.568 177.882 176.300 0.023 0.000 1.149 47 R CA 2.009 58.204 56.100 0.159 0.000 0.937 47 R CB -0.442 29.966 30.300 0.181 0.000 0.835 47 R HN 0.285 8.555 8.270 -0.000 0.000 0.430 48 D N 0.128 120.536 120.400 0.014 0.000 2.309 48 D HA -0.115 4.525 4.640 -0.000 0.000 0.212 48 D C 1.740 177.991 176.300 -0.082 0.000 0.968 48 D CA 0.704 54.673 54.000 -0.052 0.000 0.882 48 D CB -0.173 40.592 40.800 -0.058 0.000 0.918 48 D HN 0.112 8.482 8.370 -0.000 0.000 0.503 49 R N 0.045 120.495 120.500 -0.083 0.000 2.293 49 R HA -0.011 4.329 4.340 -0.000 0.000 0.219 49 R C 1.504 177.724 176.300 -0.134 0.000 1.091 49 R CA 0.975 57.005 56.100 -0.117 0.000 1.004 49 R CB 0.164 30.360 30.300 -0.174 0.000 0.865 49 R HN 0.028 8.298 8.270 -0.000 0.000 0.469 50 R N -1.669 118.753 120.500 -0.130 0.000 2.164 50 R HA 0.187 4.527 4.340 -0.000 0.000 0.198 50 R C 1.938 178.174 176.300 -0.107 0.000 1.028 50 R CA 0.476 56.509 56.100 -0.113 0.000 1.083 50 R CB -0.071 30.168 30.300 -0.102 0.000 1.026 50 R HN 0.158 8.428 8.270 -0.000 0.000 0.514 51 Q N 0.571 120.304 119.800 -0.111 0.000 2.197 51 Q HA -0.205 4.135 4.340 -0.000 0.000 0.207 51 Q C 2.010 177.889 176.000 -0.200 0.000 0.984 51 Q CA 1.496 57.217 55.803 -0.136 0.000 0.869 51 Q CB -0.141 28.518 28.738 -0.132 0.000 0.906 51 Q HN 0.228 8.498 8.270 -0.000 0.000 0.426 52 R N 1.648 122.017 120.500 -0.219 0.000 2.080 52 R HA -0.176 4.164 4.340 -0.000 0.000 0.236 52 R C 1.706 177.835 176.300 -0.285 0.000 1.137 52 R CA 1.746 57.647 56.100 -0.332 0.000 0.943 52 R CB -0.049 30.106 30.300 -0.242 0.000 0.846 52 R HN 0.102 8.372 8.270 -0.000 0.000 0.431 53 K N -0.154 120.162 120.400 -0.140 0.000 2.442 53 K HA -0.150 4.170 4.320 -0.000 0.000 0.199 53 K C 2.132 178.664 176.600 -0.114 0.000 1.044 53 K CA 1.275 57.521 56.287 -0.069 0.000 0.941 53 K CB 0.004 32.489 32.500 -0.025 0.000 0.759 53 K HN 0.327 8.577 8.250 -0.000 0.000 0.472 54 R N 0.645 121.048 120.500 -0.162 0.000 2.039 54 R HA 0.017 4.357 4.340 -0.000 0.000 0.218 54 R C 2.288 178.455 176.300 -0.221 0.000 1.220 54 R CA 0.508 56.516 56.100 -0.155 0.000 0.993 54 R CB -0.385 29.838 30.300 -0.128 0.000 0.881 54 R HN 0.113 8.383 8.270 -0.000 0.000 0.450 55 Q N 0.641 120.279 119.800 -0.270 0.000 2.065 55 Q HA -0.262 4.078 4.340 -0.000 0.000 0.213 55 Q C 2.003 177.820 176.000 -0.305 0.000 1.012 55 Q CA 2.285 57.907 55.803 -0.300 0.000 0.876 55 Q CB -0.503 27.991 28.738 -0.406 0.000 0.954 55 Q HN 0.323 8.593 8.270 -0.000 0.000 0.413 56 F N 0.275 119.939 119.950 -0.477 0.000 2.095 56 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 56 F C 2.842 177.848 175.800 -1.325 0.000 1.104 56 F CA 0.820 58.292 58.000 -0.879 0.000 1.232 56 F CB -0.162 38.286 39.000 -0.918 0.000 0.987 56 F HN 0.112 8.412 8.300 -0.000 0.000 0.475 57 R N 0.727 120.763 120.500 -0.774 0.000 2.113 57 R HA -0.255 4.085 4.340 -0.000 0.000 0.231 57 R C 2.185 178.387 176.300 -0.164 0.000 1.129 57 R CA 2.286 58.134 56.100 -0.421 0.000 0.915 57 R CB -0.594 29.640 30.300 -0.110 0.000 0.837 57 R HN 0.278 8.548 8.270 -0.000 0.000 0.430 58 Q N 0.333 120.046 119.800 -0.146 0.000 2.133 58 Q HA -0.218 4.122 4.340 -0.000 0.000 0.208 58 Q C 2.125 178.075 176.000 -0.083 0.000 0.991 58 Q CA 1.848 57.594 55.803 -0.096 0.000 0.867 58 Q CB -0.306 28.369 28.738 -0.106 0.000 0.911 58 Q HN 0.365 8.635 8.270 -0.000 0.000 0.417 59 L N -0.067 121.070 121.223 -0.143 0.000 1.956 59 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 59 L C 1.816 178.704 176.870 0.029 0.000 1.073 59 L CA 2.085 56.873 54.840 -0.087 0.000 0.762 59 L CB -1.139 40.855 42.059 -0.109 0.000 0.889 59 L HN 0.485 8.715 8.230 -0.000 0.000 0.433 60 W N 0.554 121.878 121.300 0.040 0.000 2.301 60 W HA -0.269 4.391 4.660 -0.000 0.000 0.325 60 W C 2.805 179.350 176.519 0.043 0.000 1.250 60 W CA 1.127 58.485 57.345 0.021 0.000 1.261 60 W CB -1.477 28.001 29.460 0.030 0.000 1.157 60 W HN 0.230 8.410 8.180 -0.000 0.000 0.473 61 I N 0.588 121.331 120.570 0.287 0.000 2.236 61 I HA -0.359 3.811 4.170 -0.000 0.000 0.249 61 I C 2.531 178.666 176.117 0.031 0.000 1.102 61 I CA 1.803 63.181 61.300 0.131 0.000 1.365 61 I CB -0.945 37.002 38.000 -0.088 0.000 1.051 61 I HN -0.105 8.105 8.210 -0.000 0.000 0.420 62 A N 0.893 123.726 122.820 0.021 0.000 2.019 62 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 62 A C 2.332 179.941 177.584 0.042 0.000 1.164 62 A CA 1.576 53.614 52.037 0.002 0.000 0.644 62 A CB -0.423 18.573 19.000 -0.008 0.000 0.805 62 A HN 0.438 8.588 8.150 -0.000 0.000 0.449 63 R N -0.661 119.887 120.500 0.080 0.000 2.064 63 R HA 0.110 4.450 4.340 -0.000 0.000 0.221 63 R C 1.862 178.211 176.300 0.081 0.000 1.136 63 R CA 0.845 56.975 56.100 0.050 0.000 0.980 63 R CB -0.515 29.801 30.300 0.027 0.000 0.876 63 R HN 0.352 8.622 8.270 -0.000 0.000 0.437 64 I N 2.587 123.267 120.570 0.183 0.000 2.074 64 I HA -0.380 3.790 4.170 -0.000 0.000 0.238 64 I C 2.166 178.527 176.117 0.407 0.000 1.037 64 I CA 1.906 63.407 61.300 0.335 0.000 1.301 64 I CB -1.618 36.697 38.000 0.525 0.000 1.016 64 I HN 0.252 8.462 8.210 -0.000 0.000 0.400 65 N N 1.169 120.147 118.700 0.464 0.000 2.104 65 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 65 N C 1.791 177.424 175.510 0.205 0.000 1.024 65 N CA 2.092 55.385 53.050 0.405 0.000 0.853 65 N CB -0.222 38.420 38.487 0.257 0.000 1.008 65 N HN 0.378 8.758 8.380 -0.000 0.000 0.424 66 A N 0.184 123.078 122.820 0.123 0.000 1.883 66 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 66 A C 2.390 179.997 177.584 0.038 0.000 1.186 66 A CA 2.215 54.287 52.037 0.057 0.000 0.624 66 A CB -1.383 17.630 19.000 0.021 0.000 0.822 66 A HN 0.520 8.670 8.150 -0.000 0.000 0.444 67 A N -0.294 122.531 122.820 0.008 0.000 1.841 67 A HA 0.223 4.543 4.320 -0.000 0.000 0.214 67 A C 2.566 180.241 177.584 0.152 0.000 1.195 67 A CA 2.130 54.131 52.037 -0.060 0.000 0.611 67 A CB -1.281 17.409 19.000 -0.517 0.000 0.835 67 A HN 1.185 9.335 8.150 -0.000 0.000 0.443 68 A N -0.517 122.465 122.820 0.272 0.000 1.948 68 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 68 A C 2.180 179.770 177.584 0.011 0.000 1.177 68 A CA 2.347 54.400 52.037 0.028 0.000 0.636 68 A CB -0.474 18.427 19.000 -0.166 0.000 0.815 68 A HN 0.437 8.587 8.150 -0.000 0.000 0.449 69 R N -0.598 119.944 120.500 0.071 0.000 2.096 69 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 69 R C 2.271 178.589 176.300 0.031 0.000 1.127 69 R CA 1.800 57.932 56.100 0.053 0.000 0.968 69 R CB -0.572 29.767 30.300 0.065 0.000 0.861 69 R HN 0.597 8.867 8.270 -0.000 0.000 0.440 70 Q N 0.058 119.881 119.800 0.038 0.000 2.197 70 Q HA -0.116 4.224 4.340 -0.000 0.000 0.207 70 Q C 0.283 176.295 176.000 0.020 0.000 0.984 70 Q CA 1.564 57.385 55.803 0.029 0.000 0.869 70 Q CB -0.098 28.661 28.738 0.035 0.000 0.906 70 Q HN 0.308 8.578 8.270 -0.000 0.000 0.426 71 N N -1.760 116.946 118.700 0.010 0.000 2.483 71 N HA 0.276 5.016 4.740 -0.000 0.000 0.278 71 N C 0.560 176.052 175.510 -0.030 0.000 1.355 71 N CA 0.848 53.883 53.050 -0.024 0.000 0.896 71 N CB -0.553 37.886 38.487 -0.081 0.000 1.100 71 N HN 0.159 8.539 8.380 -0.000 0.000 0.460 72 G N -0.976 107.793 108.800 -0.053 0.000 3.651 72 G HA2 0.395 4.355 3.960 -0.000 0.000 0.279 72 G HA3 0.395 4.355 3.960 -0.000 0.000 0.279 72 G C -0.416 174.465 174.900 -0.032 0.000 1.024 72 G CA 0.189 45.269 45.100 -0.034 0.000 0.813 72 G HN 0.285 8.575 8.290 -0.000 0.000 0.518 73 I N 1.255 121.794 120.570 -0.050 0.000 2.686 73 I HA 0.539 4.709 4.170 -0.000 0.000 0.295 73 I C 0.179 176.308 176.117 0.020 0.000 1.114 73 I CA -0.856 60.431 61.300 -0.022 0.000 1.038 73 I CB 2.290 40.263 38.000 -0.046 0.000 1.238 73 I HN 0.043 8.253 8.210 -0.000 0.000 0.420 74 S N 5.352 121.098 115.700 0.077 0.000 2.632 74 S HA 0.219 4.689 4.470 -0.000 0.000 0.267 74 S C 0.998 175.737 174.600 0.231 0.000 1.276 74 S CA -0.159 58.124 58.200 0.138 0.000 0.998 74 S CB 0.545 63.820 63.200 0.125 0.000 0.953 74 S HN 0.695 9.005 8.310 -0.000 0.000 0.547 75 Y N 2.422 122.825 120.300 0.172 0.000 1.993 75 Y HA -0.299 4.251 4.550 -0.000 0.000 0.267 75 Y C 2.710 178.725 175.900 0.192 0.000 1.155 75 Y CA 2.971 61.214 58.100 0.238 0.000 1.105 75 Y CB -1.254 37.304 38.460 0.164 0.000 0.960 75 Y HN 0.894 9.174 8.280 -0.000 0.000 0.486 76 S N 0.458 116.340 115.700 0.303 0.000 2.414 76 S HA -0.383 4.087 4.470 -0.000 0.000 0.238 76 S C 1.900 176.511 174.600 0.018 0.000 1.055 76 S CA 2.104 60.392 58.200 0.147 0.000 1.174 76 S CB -0.937 62.367 63.200 0.172 0.000 1.087 76 S HN 0.568 8.878 8.310 -0.000 0.000 0.428 77 K N 0.597 121.037 120.400 0.067 0.000 2.097 77 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 77 K C 1.937 178.579 176.600 0.069 0.000 1.049 77 K CA 1.410 57.728 56.287 0.051 0.000 0.933 77 K CB -0.431 32.106 32.500 0.062 0.000 0.717 77 K HN 0.533 8.783 8.250 -0.000 0.000 0.442 78 F N 1.806 121.694 119.950 -0.103 0.000 2.025 78 F HA -0.294 4.233 4.527 -0.000 0.000 0.297 78 F C 2.251 177.942 175.800 -0.181 0.000 1.132 78 F CA 1.077 58.994 58.000 -0.138 0.000 1.191 78 F CB -0.115 38.804 39.000 -0.134 0.000 0.963 78 F HN -0.066 8.234 8.300 -0.000 0.000 0.481 79 I N 1.537 121.766 120.570 -0.568 0.000 2.423 79 I HA -0.335 3.835 4.170 -0.000 0.000 0.254 79 I C 1.982 177.905 176.117 -0.323 0.000 1.151 79 I CA 1.954 62.863 61.300 -0.651 0.000 1.421 79 I CB -1.371 36.226 38.000 -0.672 0.000 1.079 79 I HN 0.479 8.689 8.210 -0.000 0.000 0.431 80 N N 0.324 118.910 118.700 -0.189 0.000 2.289 80 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 80 N C 1.878 177.340 175.510 -0.080 0.000 1.016 80 N CA 1.121 54.114 53.050 -0.096 0.000 0.872 80 N CB -0.040 38.423 38.487 -0.040 0.000 0.973 80 N HN 0.448 8.828 8.380 -0.000 0.000 0.433 81 G N 1.320 110.074 108.800 -0.075 0.000 2.425 81 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.213 81 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.213 81 G C 1.535 176.385 174.900 -0.083 0.000 1.201 81 G CA 0.128 45.204 45.100 -0.040 0.000 0.799 81 G HN 0.197 8.487 8.290 -0.000 0.000 0.534 82 L N 0.536 121.660 121.223 -0.165 0.000 2.270 82 L HA -0.139 4.201 4.340 -0.000 0.000 0.217 82 L C 2.647 179.431 176.870 -0.143 0.000 1.107 82 L CA 1.385 56.112 54.840 -0.188 0.000 0.772 82 L CB -0.355 41.487 42.059 -0.363 0.000 0.902 82 L HN 0.202 8.432 8.230 -0.000 0.000 0.439 83 K N 1.200 121.517 120.400 -0.139 0.000 1.965 83 K HA -0.127 4.193 4.320 -0.000 0.000 0.214 83 K C 1.949 178.510 176.600 -0.065 0.000 1.042 83 K CA 1.558 57.787 56.287 -0.097 0.000 0.950 83 K CB -0.216 32.231 32.500 -0.089 0.000 0.733 83 K HN 0.039 8.289 8.250 -0.000 0.000 0.441 84 K N 0.517 120.886 120.400 -0.052 0.000 2.160 84 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 84 K C 0.690 177.269 176.600 -0.035 0.000 1.047 84 K CA 1.016 57.282 56.287 -0.036 0.000 0.930 84 K CB -0.391 32.092 32.500 -0.027 0.000 0.720 84 K HN 0.280 8.530 8.250 -0.000 0.000 0.450 85 A N 2.230 125.024 122.820 -0.043 0.000 2.993 85 A HA 0.066 4.386 4.320 -0.000 0.000 0.281 85 A C -0.037 177.523 177.584 -0.040 0.000 1.847 85 A CA 0.111 52.126 52.037 -0.038 0.000 1.470 85 A CB -0.660 18.315 19.000 -0.042 0.000 1.028 85 A HN 0.225 8.375 8.150 -0.000 0.000 0.604 86 S N 0.289 115.970 115.700 -0.032 0.000 3.229 86 S HA -0.175 4.295 4.470 -0.000 0.000 0.319 86 S C 1.452 176.030 174.600 -0.036 0.000 0.897 86 S CA 0.564 58.746 58.200 -0.029 0.000 1.333 86 S CB -1.644 61.542 63.200 -0.024 0.000 0.914 86 S HN 1.690 10.000 8.310 -0.000 0.000 0.498 87 V N -0.936 118.953 119.914 -0.041 0.000 0.565 87 V HA -0.387 3.733 4.120 -0.000 0.000 0.092 87 V C 0.822 176.878 176.094 -0.062 0.000 1.978 87 V CA 1.926 64.198 62.300 -0.047 0.000 3.460 87 V CB -1.450 30.352 31.823 -0.036 0.000 0.751 87 V HN 0.978 9.168 8.190 -0.000 0.000 0.781 88 E N 0.186 120.353 120.200 -0.054 0.000 2.755 88 E HA -0.227 4.123 4.350 -0.000 0.000 0.164 88 E C 0.511 177.067 176.600 -0.073 0.000 1.934 88 E CA 0.940 57.304 56.400 -0.061 0.000 0.658 88 E CB -0.786 28.870 29.700 -0.073 0.000 1.053 88 E HN 0.640 9.000 8.360 -0.000 0.000 0.334 89 I N 2.080 122.616 120.570 -0.058 0.000 2.104 89 I HA -0.214 3.956 4.170 -0.000 0.000 0.218 89 I C 1.630 177.704 176.117 -0.072 0.000 1.048 89 I CA 1.597 62.861 61.300 -0.060 0.000 1.344 89 I CB -1.167 36.806 38.000 -0.045 0.000 1.116 89 I HN 0.503 8.713 8.210 -0.000 0.000 0.392 90 D N -0.113 120.250 120.400 -0.062 0.000 3.039 90 D HA -0.233 4.407 4.640 -0.000 0.000 0.222 90 D C 0.893 177.136 176.300 -0.095 0.000 1.179 90 D CA 1.326 55.286 54.000 -0.065 0.000 0.880 90 D CB -0.481 40.292 40.800 -0.045 0.000 1.115 90 D HN 0.361 8.731 8.370 -0.000 0.000 0.416 91 R N -1.207 119.236 120.500 -0.096 0.000 3.603 91 R HA -0.333 4.007 4.340 -0.000 0.000 0.560 91 R C 0.788 177.014 176.300 -0.122 0.000 0.241 91 R CA 2.258 58.290 56.100 -0.114 0.000 1.735 91 R CB -0.696 29.500 30.300 -0.175 0.000 0.912 91 R HN 0.287 8.557 8.270 -0.000 0.000 0.603 92 K N -1.279 119.003 120.400 -0.197 0.000 2.589 92 K HA 0.263 4.583 4.320 -0.000 0.000 0.218 92 K C 1.368 177.644 176.600 -0.540 0.000 1.468 92 K CA 0.597 56.802 56.287 -0.136 0.000 1.002 92 K CB 0.523 33.105 32.500 0.136 0.000 1.200 92 K HN 0.455 8.705 8.250 -0.000 0.000 0.614 93 I N 0.502 120.461 120.570 -1.018 0.000 2.556 93 I HA -0.077 4.093 4.170 -0.000 0.000 0.251 93 I C 1.024 176.669 176.117 -0.787 0.000 1.105 93 I CA 0.535 60.804 61.300 -1.718 0.000 1.436 93 I CB 0.361 37.331 38.000 -1.717 0.000 1.139 93 I HN 0.002 8.212 8.210 -0.000 0.000 0.438 94 L N 1.719 122.661 121.223 -0.468 0.000 2.456 94 L HA -0.004 4.336 4.340 -0.000 0.000 0.224 94 L C 2.380 179.137 176.870 -0.189 0.000 1.148 94 L CA 1.335 56.020 54.840 -0.258 0.000 0.825 94 L CB -1.904 40.057 42.059 -0.164 0.000 0.937 94 L HN 0.349 8.579 8.230 -0.000 0.000 0.450 95 A N 0.227 122.919 122.820 -0.213 0.000 2.236 95 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 95 A C 1.530 179.044 177.584 -0.118 0.000 1.287 95 A CA 0.698 52.695 52.037 -0.067 0.000 0.909 95 A CB -0.850 18.151 19.000 0.001 0.000 0.839 95 A HN 0.553 8.703 8.150 -0.000 0.000 0.486 96 D N -0.415 119.863 120.400 -0.203 0.000 2.349 96 D HA -0.090 4.550 4.640 -0.000 0.000 0.215 96 D C 1.359 177.528 176.300 -0.218 0.000 1.016 96 D CA 0.565 54.418 54.000 -0.245 0.000 0.870 96 D CB -0.613 40.009 40.800 -0.295 0.000 0.917 96 D HN 0.611 8.981 8.370 -0.000 0.000 0.524 97 I N -2.942 117.566 120.570 -0.103 0.000 3.164 97 I HA 0.042 4.212 4.170 -0.000 0.000 0.278 97 I C 1.729 177.811 176.117 -0.059 0.000 1.320 97 I CA 0.741 62.032 61.300 -0.015 0.000 1.422 97 I CB -0.301 37.743 38.000 0.073 0.000 1.066 97 I HN 0.069 8.279 8.210 -0.000 0.000 0.503 98 A N 0.495 123.163 122.820 -0.253 0.000 2.251 98 A HA 0.339 4.659 4.320 -0.000 0.000 0.209 98 A C 1.885 179.255 177.584 -0.358 0.000 1.187 98 A CA 0.425 52.114 52.037 -0.580 0.000 0.823 98 A CB -0.118 18.187 19.000 -1.158 0.000 0.846 98 A HN 0.350 8.500 8.150 -0.000 0.000 0.486 99 V N -1.758 117.996 119.914 -0.266 0.000 2.870 99 V HA 0.254 4.374 4.120 -0.000 0.000 0.232 99 V C 0.622 176.699 176.094 -0.029 0.000 1.161 99 V CA 0.361 62.503 62.300 -0.263 0.000 1.204 99 V CB -0.478 31.005 31.823 -0.565 0.000 1.003 99 V HN 0.443 8.633 8.190 -0.000 0.000 0.499 100 F N 0.778 120.697 119.950 -0.050 0.000 2.397 100 F HA 0.424 4.951 4.527 -0.000 0.000 0.331 100 F C 0.823 176.612 175.800 -0.019 0.000 1.090 100 F CA -0.217 57.765 58.000 -0.030 0.000 1.065 100 F CB 1.041 40.025 39.000 -0.026 0.000 1.184 100 F HN 0.201 8.501 8.300 -0.000 0.000 0.499 101 D N 1.546 122.061 120.400 0.192 0.000 2.723 101 D HA -0.214 4.426 4.640 -0.000 0.000 0.236 101 D C 1.125 177.487 176.300 0.105 0.000 1.138 101 D CA 0.665 54.735 54.000 0.116 0.000 0.676 101 D CB -0.675 40.191 40.800 0.110 0.000 1.069 101 D HN 0.656 9.026 8.370 -0.000 0.000 0.430 102 K N -0.577 119.878 120.400 0.091 0.000 2.218 102 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 102 K C 1.961 178.627 176.600 0.111 0.000 1.046 102 K CA 1.503 57.829 56.287 0.066 0.000 0.933 102 K CB 0.069 32.594 32.500 0.042 0.000 0.728 102 K HN 0.254 8.504 8.250 -0.000 0.000 0.454 103 V N 1.249 121.218 119.914 0.091 0.000 2.332 103 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 103 V C 1.565 177.724 176.094 0.108 0.000 1.055 103 V CA 1.549 63.899 62.300 0.083 0.000 1.038 103 V CB -0.755 31.101 31.823 0.056 0.000 0.651 103 V HN 0.420 8.610 8.190 -0.000 0.000 0.450 104 A N -1.334 121.558 122.820 0.119 0.000 2.281 104 A HA 0.354 4.674 4.320 -0.000 0.000 0.271 104 A C 1.099 178.840 177.584 0.260 0.000 1.196 104 A CA 0.483 52.601 52.037 0.135 0.000 0.807 104 A CB -0.315 18.756 19.000 0.118 0.000 1.138 104 A HN 0.940 9.090 8.150 -0.000 0.000 0.506 105 F N -2.066 117.898 119.950 0.023 0.000 2.586 105 F HA -0.345 4.182 4.527 -0.000 0.000 0.638 105 F C 1.474 177.279 175.800 0.008 0.000 0.493 105 F CA 2.981 61.004 58.000 0.038 0.000 0.761 105 F CB -1.853 37.165 39.000 0.030 0.000 1.635 105 F HN 0.542 8.842 8.300 -0.000 0.000 0.259 106 T N 1.255 115.779 114.554 -0.050 0.000 2.849 106 T HA -0.031 4.319 4.350 -0.000 0.000 0.270 106 T C 2.009 176.576 174.700 -0.222 0.000 1.066 106 T CA 1.860 63.841 62.100 -0.199 0.000 1.130 106 T CB -0.757 68.118 68.868 0.011 0.000 0.864 106 T HN 0.735 8.975 8.240 -0.000 0.000 0.481 107 A N 1.371 124.119 122.820 -0.120 0.000 1.898 107 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 107 A C 2.259 179.779 177.584 -0.108 0.000 1.181 107 A CA 1.012 52.998 52.037 -0.084 0.000 0.620 107 A CB -0.728 18.253 19.000 -0.031 0.000 0.819 107 A HN 0.490 8.640 8.150 -0.000 0.000 0.442 108 L N -0.236 120.910 121.223 -0.129 0.000 2.012 108 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 108 L C 2.500 179.343 176.870 -0.046 0.000 1.073 108 L CA 1.445 56.252 54.840 -0.056 0.000 0.748 108 L CB -1.138 40.926 42.059 0.009 0.000 0.891 108 L HN 0.236 8.466 8.230 -0.000 0.000 0.431 109 V N 0.118 119.820 119.914 -0.353 0.000 2.231 109 V HA -0.335 3.785 4.120 -0.000 0.000 0.250 109 V C 2.634 178.621 176.094 -0.178 0.000 1.058 109 V CA 2.319 64.344 62.300 -0.458 0.000 1.022 109 V CB -0.669 30.742 31.823 -0.687 0.000 0.640 109 V HN 0.487 8.677 8.190 -0.000 0.000 0.445 110 E N 1.115 121.222 120.200 -0.155 0.000 2.038 110 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 110 E C 2.067 178.639 176.600 -0.046 0.000 1.000 110 E CA 2.035 58.384 56.400 -0.085 0.000 0.803 110 E CB -0.526 29.131 29.700 -0.073 0.000 0.750 110 E HN 0.498 8.858 8.360 -0.000 0.000 0.448 111 K N 0.339 120.716 120.400 -0.038 0.000 2.089 111 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 111 K C 1.863 178.460 176.600 -0.004 0.000 1.048 111 K CA 2.053 58.329 56.287 -0.019 0.000 0.926 111 K CB -0.832 31.658 32.500 -0.017 0.000 0.714 111 K HN 0.197 8.447 8.250 -0.000 0.000 0.448 112 A N 0.535 123.370 122.820 0.025 0.000 1.874 112 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 112 A C 1.939 179.539 177.584 0.027 0.000 1.189 112 A CA 1.577 53.642 52.037 0.047 0.000 0.615 112 A CB -0.418 18.687 19.000 0.175 0.000 0.830 112 A HN 0.384 8.534 8.150 -0.000 0.000 0.443 113 K N 0.057 120.463 120.400 0.010 0.000 2.074 113 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 113 K C 2.258 178.853 176.600 -0.008 0.000 1.048 113 K CA 1.326 57.609 56.287 -0.007 0.000 0.926 113 K CB -0.384 32.097 32.500 -0.032 0.000 0.713 113 K HN 0.444 8.694 8.250 -0.000 0.000 0.444 114 A N 1.575 124.388 122.820 -0.012 0.000 1.902 114 A HA -0.133 4.186 4.320 -0.000 0.000 0.217 114 A C 2.416 179.995 177.584 -0.009 0.000 1.181 114 A CA 1.868 53.898 52.037 -0.012 0.000 0.623 114 A CB -0.759 18.232 19.000 -0.015 0.000 0.818 114 A HN 0.348 8.498 8.150 -0.000 0.000 0.443 115 A N -0.622 122.193 122.820 -0.008 0.000 1.883 115 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 115 A C 1.960 179.540 177.584 -0.007 0.000 1.186 115 A CA 1.827 53.858 52.037 -0.010 0.000 0.624 115 A CB -0.577 18.415 19.000 -0.013 0.000 0.822 115 A HN 0.410 8.560 8.150 -0.000 0.000 0.444 116 L N -0.605 120.617 121.223 -0.002 0.000 2.291 116 L HA 0.119 4.459 4.340 -0.000 0.000 0.214 116 L C 1.844 178.714 176.870 -0.001 0.000 1.120 116 L CA 0.905 55.746 54.840 0.000 0.000 0.799 116 L CB -1.193 40.870 42.059 0.007 0.000 0.925 116 L HN 0.413 8.643 8.230 -0.000 0.000 0.446 117 A N 0.000 122.818 122.820 -0.003 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 117 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 117 A HN 0.000 8.150 8.150 -0.000 0.000 0.486