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 2kp1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSEGPVT VVVAKNYNEI VLDDTKDVLI EFYAPWCGHC KALAPKYEEL DATA SEQUENCE GALYAKSEFK DRVVIAKVDA TANDVPDEIQ GFPTIKLYPA GAKGQPVTYS DATA SEQUENCE GSRTVEDLIK FIAENGKYKA A 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 P HA -0.074 4.345 4.420 -0.001 0.000 0.215 2 P C -0.208 177.091 177.300 -0.002 0.000 1.153 2 P CA 0.716 63.815 63.100 -0.002 0.000 0.853 2 P CB 0.556 32.254 31.700 -0.003 0.000 0.788 3 L N -1.029 120.193 121.223 -0.003 0.000 2.335 3 L HA 0.272 4.611 4.340 -0.001 0.000 0.268 3 L C -0.080 176.788 176.870 -0.002 0.000 1.037 3 L CA -0.436 54.402 54.840 -0.002 0.000 0.895 3 L CB -0.138 41.919 42.059 -0.004 0.000 1.266 3 L HN -0.393 7.835 8.230 -0.003 0.000 0.439 4 G N 1.157 109.956 108.800 -0.001 0.000 4.385 4 G HA2 0.162 4.120 3.960 -0.002 0.000 0.283 4 G HA3 0.162 4.121 3.960 -0.001 0.000 0.283 4 G C -0.254 174.646 174.900 -0.001 0.000 1.020 4 G CA -0.306 44.793 45.100 -0.001 0.000 0.790 4 G HN 0.288 8.578 8.290 -0.001 0.000 0.420 5 S N -0.027 115.673 115.700 -0.000 0.000 2.645 5 S HA 0.020 4.491 4.470 0.002 0.000 0.266 5 S C -0.279 174.320 174.600 -0.001 0.000 1.258 5 S CA -0.453 57.748 58.200 0.001 0.000 0.990 5 S CB 1.026 64.228 63.200 0.004 0.000 0.967 5 S HN -0.674 7.636 8.310 -0.000 0.000 0.556 6 E N 1.062 121.263 120.200 0.001 0.000 1.985 6 E HA -0.153 4.194 4.350 -0.006 0.000 0.268 6 E C -0.738 175.860 176.600 -0.003 0.000 1.219 6 E CA 0.431 56.829 56.400 -0.002 0.000 0.942 6 E CB -0.729 28.971 29.700 0.000 0.000 1.045 6 E HN 0.281 8.643 8.360 0.003 0.000 0.413 7 G N 5.503 114.298 108.800 -0.009 0.000 3.373 7 G HA2 -0.011 3.940 3.960 -0.016 0.000 0.235 7 G HA3 -0.011 3.948 3.960 -0.003 0.000 0.235 7 G C -2.152 172.736 174.900 -0.020 0.000 3.905 7 G CA -0.194 44.899 45.100 -0.011 0.000 0.462 7 G HN -0.330 7.953 8.290 -0.011 0.000 0.298 8 P HA -0.071 4.335 4.420 -0.024 0.000 0.215 8 P C -0.894 176.371 177.300 -0.057 0.000 1.157 8 P CA 0.801 63.878 63.100 -0.038 0.000 0.863 8 P CB 0.607 32.279 31.700 -0.046 0.000 0.787 9 V N 0.135 119.995 119.914 -0.090 0.000 2.585 9 V HA -0.137 3.992 4.120 -0.154 -0.101 0.296 9 V C -0.226 175.836 176.094 -0.052 0.000 1.035 9 V CA -0.009 62.216 62.300 -0.125 0.000 1.084 9 V CB 0.489 32.186 31.823 -0.209 0.000 0.953 9 V HN -0.460 7.677 8.190 -0.088 0.000 0.483 10 T N 12.112 126.639 114.554 -0.045 0.000 2.750 10 T HA -0.175 4.170 4.350 -0.008 0.000 0.286 10 T C -1.063 173.648 174.700 0.018 0.000 0.911 10 T CA 1.002 63.095 62.100 -0.013 0.000 1.130 10 T CB 0.008 68.865 68.868 -0.019 0.000 0.873 10 T HN 0.301 8.498 8.240 -0.071 0.000 0.536 11 V N 9.254 129.190 119.914 0.037 0.000 2.415 11 V HA 0.039 4.422 4.120 0.104 -0.201 0.267 11 V C -0.325 175.803 176.094 0.057 0.000 1.042 11 V CA 0.489 62.835 62.300 0.077 0.000 1.000 11 V CB -0.242 31.642 31.823 0.101 0.000 1.015 11 V HN 0.117 8.322 8.190 0.026 0.000 0.478 12 V N 9.778 129.723 119.914 0.051 0.000 2.398 12 V HA 0.232 4.369 4.120 0.029 0.000 0.286 12 V C -1.134 174.979 176.094 0.031 0.000 1.026 12 V CA -1.361 60.959 62.300 0.034 0.000 0.868 12 V CB 1.569 33.408 31.823 0.027 0.000 0.982 12 V HN 0.998 9.105 8.190 0.063 0.121 0.443 13 V N 2.934 122.866 119.914 0.030 0.000 3.385 13 V HA 0.102 4.222 4.120 -0.000 0.000 0.301 13 V C 0.415 176.534 176.094 0.043 0.000 1.082 13 V CA -2.013 60.300 62.300 0.020 0.000 1.085 13 V CB 0.646 32.482 31.823 0.020 0.000 1.152 13 V HN 0.202 8.411 8.190 0.031 0.000 0.465 14 A N -0.221 122.619 122.820 0.033 0.000 2.070 14 A HA -0.334 4.043 4.320 0.096 0.000 0.220 14 A C 1.490 179.146 177.584 0.120 0.000 1.159 14 A CA 3.272 55.354 52.037 0.075 0.000 0.656 14 A CB -0.470 18.550 19.000 0.033 0.000 0.800 14 A HN 0.679 8.835 8.150 0.010 0.000 0.453 15 K N -3.755 116.686 120.400 0.069 0.000 2.063 15 K HA -0.246 4.104 4.320 0.051 0.000 0.208 15 K C 1.208 177.835 176.600 0.045 0.000 1.048 15 K CA 2.163 58.480 56.287 0.051 0.000 0.928 15 K CB -0.473 32.045 32.500 0.030 0.000 0.713 15 K HN 0.338 8.586 8.250 0.049 0.031 0.442 16 N N -2.850 115.880 118.700 0.049 0.000 2.325 16 N HA 0.065 5.033 4.740 -0.005 -0.231 0.182 16 N C 0.822 176.335 175.510 0.004 0.000 1.088 16 N CA 0.207 53.266 53.050 0.016 0.000 0.879 16 N CB 0.901 39.395 38.487 0.011 0.000 0.983 16 N HN -0.395 7.878 8.380 0.062 0.144 0.471 17 Y N 2.407 122.667 120.300 -0.067 0.000 2.151 17 Y HA -0.540 3.932 4.550 -0.130 0.000 0.284 17 Y C -0.005 175.818 175.900 -0.128 0.000 1.166 17 Y CA 4.279 62.313 58.100 -0.109 0.000 1.163 17 Y CB -0.181 38.218 38.460 -0.102 0.000 0.974 17 Y HN -0.091 8.164 8.280 0.187 0.137 0.511 18 N N -4.876 113.503 118.700 -0.534 0.000 2.494 18 N HA -0.291 3.874 4.740 -0.959 0.000 0.182 18 N C 0.753 176.072 175.510 -0.319 0.000 1.076 18 N CA 2.196 54.899 53.050 -0.578 0.000 0.908 18 N CB -0.218 38.087 38.487 -0.304 0.000 0.967 18 N HN 0.150 8.396 8.380 -0.196 0.016 0.449 19 E N -2.431 117.641 120.200 -0.212 0.000 2.256 19 E HA 0.125 4.399 4.350 -0.126 0.000 0.198 19 E C 1.314 177.843 176.600 -0.118 0.000 0.908 19 E CA 1.390 57.712 56.400 -0.130 0.000 0.915 19 E CB 1.513 31.166 29.700 -0.077 0.000 0.890 19 E HN -0.354 7.689 8.360 -0.193 0.201 0.484 20 I N -1.624 118.875 120.570 -0.118 0.000 2.270 20 I HA -0.118 4.012 4.170 -0.067 0.000 0.239 20 I C 1.998 178.045 176.117 -0.117 0.000 1.080 20 I CA 1.010 62.258 61.300 -0.088 0.000 1.383 20 I CB 0.389 38.357 38.000 -0.053 0.000 1.097 20 I HN 0.382 8.518 8.210 -0.122 0.000 0.420 21 V N -1.033 118.773 119.914 -0.179 0.000 2.649 21 V HA -0.253 3.796 4.120 -0.118 0.000 0.248 21 V C 0.770 176.650 176.094 -0.355 0.000 1.054 21 V CA 2.670 64.843 62.300 -0.212 0.000 1.073 21 V CB 0.079 31.813 31.823 -0.148 0.000 0.699 21 V HN -0.378 7.592 8.190 -0.202 0.099 0.463 22 L N -2.927 118.011 121.223 -0.474 0.000 2.737 22 L HA 0.020 4.076 4.340 -0.475 0.000 0.236 22 L C -1.817 174.950 176.870 -0.171 0.000 1.219 22 L CA -1.093 53.484 54.840 -0.438 0.000 1.021 22 L CB -0.149 41.542 42.059 -0.614 0.000 1.291 22 L HN -0.601 7.344 8.230 -0.475 0.000 0.470 23 D N -0.511 119.822 120.400 -0.112 0.000 2.210 23 D HA 0.058 4.671 4.640 -0.046 0.000 0.249 23 D C -0.456 175.858 176.300 0.023 0.000 1.078 23 D CA -0.607 53.368 54.000 -0.042 0.000 0.875 23 D CB 2.145 42.920 40.800 -0.041 0.000 1.175 23 D HN -0.805 7.350 8.370 -0.134 0.135 0.440 24 D N 3.379 123.803 120.400 0.041 0.000 2.424 24 D HA 0.029 4.732 4.640 0.104 0.000 0.220 24 D C 0.072 176.429 176.300 0.096 0.000 1.150 24 D CA 0.161 54.209 54.000 0.079 0.000 0.831 24 D CB -0.770 40.071 40.800 0.068 0.000 0.981 24 D HN 0.322 8.705 8.370 0.023 0.000 0.500 25 T N -2.132 112.466 114.554 0.073 0.000 3.088 25 T HA -0.146 4.264 4.350 0.100 0.000 0.259 25 T C -0.665 174.096 174.700 0.102 0.000 1.122 25 T CA 1.568 63.715 62.100 0.080 0.000 1.095 25 T CB 0.729 69.616 68.868 0.031 0.000 0.930 25 T HN -0.155 8.321 8.240 0.044 -0.209 0.508 26 K N -1.836 118.627 120.400 0.104 0.000 2.607 26 K HA 0.161 4.498 4.320 0.029 0.000 0.287 26 K C -2.735 173.945 176.600 0.132 0.000 0.996 26 K CA -1.337 54.989 56.287 0.064 0.000 0.876 26 K CB 2.513 34.992 32.500 -0.035 0.000 1.496 26 K HN -1.048 7.202 8.250 0.099 0.059 0.415 27 D N 0.480 120.972 120.400 0.154 0.000 2.312 27 D HA 0.180 5.128 4.640 0.175 -0.203 0.252 27 D C -0.687 175.665 176.300 0.087 0.000 1.150 27 D CA 0.640 54.734 54.000 0.157 0.000 0.870 27 D CB 0.994 41.905 40.800 0.186 0.000 1.153 27 D HN 0.052 8.492 8.370 0.116 0.000 0.457 28 V N 4.404 124.375 119.914 0.094 0.000 2.409 28 V HA 0.618 4.976 4.120 0.008 -0.233 0.291 28 V C -1.372 174.750 176.094 0.047 0.000 1.020 28 V CA -1.593 60.735 62.300 0.047 0.000 0.848 28 V CB 2.105 33.941 31.823 0.023 0.000 0.990 28 V HN 1.030 9.203 8.190 0.146 0.105 0.430 29 L N 8.096 129.288 121.223 -0.052 0.000 2.261 29 L HA 0.373 4.622 4.340 -0.153 0.000 0.289 29 L C -2.315 174.542 176.870 -0.022 0.000 1.059 29 L CA -1.096 53.665 54.840 -0.132 0.000 0.816 29 L CB 0.516 42.395 42.059 -0.300 0.000 1.191 29 L HN 0.055 8.240 8.230 -0.075 0.000 0.431 30 I N 6.860 127.445 120.570 0.026 0.000 2.460 30 I HA 0.738 5.120 4.170 0.018 -0.201 0.298 30 I C -2.096 173.975 176.117 -0.077 0.000 0.989 30 I CA -2.738 58.545 61.300 -0.029 0.000 1.173 30 I CB 3.699 41.610 38.000 -0.148 0.000 1.338 30 I HN 1.135 9.280 8.210 0.074 0.109 0.456 31 E N 7.937 128.049 120.200 -0.146 0.000 2.191 31 E HA 0.458 4.885 4.350 -0.090 -0.131 0.263 31 E C -1.500 174.995 176.600 -0.174 0.000 0.881 31 E CA -2.259 54.019 56.400 -0.204 0.000 0.757 31 E CB 3.130 32.462 29.700 -0.613 0.000 1.147 31 E HN -0.020 8.294 8.360 -0.077 0.000 0.414 32 F N 5.826 125.781 119.950 0.010 0.000 2.411 32 F HA 0.746 5.450 4.527 -0.053 -0.209 0.355 32 F C -0.111 175.701 175.800 0.020 0.000 1.117 32 F CA -0.459 57.523 58.000 -0.032 0.000 1.139 32 F CB 0.582 39.516 39.000 -0.110 0.000 1.120 32 F HN 0.953 9.287 8.300 0.238 0.109 0.493 33 Y N 1.754 122.059 120.300 0.008 0.000 2.889 33 Y HA 0.341 4.876 4.550 -0.025 0.000 0.317 33 Y C -3.117 172.743 175.900 -0.066 0.000 1.414 33 Y CA -2.207 55.863 58.100 -0.050 0.000 1.091 33 Y CB 1.822 40.209 38.460 -0.121 0.000 1.358 33 Y HN 0.452 8.661 8.280 -0.118 0.000 0.487 34 A N -3.171 119.576 122.820 -0.122 0.000 2.515 34 A HA 0.509 4.583 4.320 -0.410 0.000 0.298 34 A C -1.693 175.778 177.584 -0.189 0.000 1.059 34 A CA -2.842 48.943 52.037 -0.419 0.000 0.698 34 A CB 1.726 20.084 19.000 -1.070 0.000 1.289 34 A HN 0.209 8.427 8.150 0.113 0.000 0.404 35 P HA 0.126 4.660 4.420 0.190 0.000 0.240 35 P C -0.725 176.631 177.300 0.093 0.000 1.190 35 P CA 0.890 64.056 63.100 0.110 0.000 0.781 35 P CB 0.622 32.428 31.700 0.177 0.000 0.931 36 W N -6.414 114.937 121.300 0.084 0.000 3.278 36 W HA 0.160 4.840 4.660 0.032 0.000 0.308 36 W C -1.479 175.054 176.519 0.024 0.000 1.253 36 W CA -3.171 54.194 57.345 0.034 0.000 1.759 36 W CB -1.143 28.318 29.460 0.000 0.000 1.093 36 W HN -0.551 7.320 8.180 -0.402 0.067 0.648 37 C N 2.978 122.145 119.300 -0.221 0.000 2.464 37 C HA -0.041 4.341 4.460 -0.130 0.000 0.370 37 C C 1.187 176.170 174.990 -0.011 0.000 1.267 37 C CA 0.413 59.313 59.018 -0.197 0.000 1.781 37 C CB 1.426 28.968 27.740 -0.330 0.000 2.431 37 C HN -0.668 7.177 8.230 -0.312 0.198 0.556 38 G N 6.702 115.522 108.800 0.033 0.000 2.448 38 G HA2 -0.280 3.673 3.960 -0.011 0.000 0.219 38 G HA3 -0.280 3.645 3.960 -0.057 0.000 0.219 38 G C 0.765 175.617 174.900 -0.080 0.000 1.127 38 G CA 2.068 47.151 45.100 -0.029 0.000 0.766 38 G HN 0.745 9.087 8.290 0.086 0.000 0.552 39 H N 0.698 119.757 119.070 -0.018 0.000 2.389 39 H HA -0.125 4.428 4.556 -0.006 0.000 0.299 39 H C 2.437 177.743 175.328 -0.038 0.000 1.081 39 H CA 3.211 59.249 56.048 -0.017 0.000 1.345 39 H CB 0.013 29.773 29.762 -0.004 0.000 1.393 39 H HN -0.393 7.927 8.280 0.100 0.020 0.520 40 C N -0.591 118.744 119.300 0.057 0.000 2.435 40 C HA -0.312 4.117 4.460 -0.052 0.000 0.279 40 C C 0.805 175.757 174.990 -0.063 0.000 1.321 40 C CA 2.434 61.434 59.018 -0.030 0.000 1.752 40 C CB -0.123 27.605 27.740 -0.021 0.000 1.959 40 C HN -0.474 7.704 8.230 0.061 0.089 0.500 41 K N -1.618 118.761 120.400 -0.035 0.000 2.362 41 K HA -0.201 4.092 4.320 -0.045 0.000 0.200 41 K C 1.163 177.743 176.600 -0.034 0.000 1.046 41 K CA 1.736 58.002 56.287 -0.036 0.000 0.952 41 K CB -0.864 31.624 32.500 -0.020 0.000 0.753 41 K HN -0.300 7.833 8.250 -0.019 0.105 0.466 42 A N -3.623 119.181 122.820 -0.028 0.000 2.220 42 A HA 0.054 4.364 4.320 -0.017 0.000 0.211 42 A C 0.667 178.244 177.584 -0.011 0.000 1.176 42 A CA 1.186 53.213 52.037 -0.016 0.000 0.834 42 A CB 0.629 19.623 19.000 -0.010 0.000 0.868 42 A HN -0.420 7.533 8.150 -0.022 0.183 0.488 43 L N -1.949 119.252 121.223 -0.037 0.000 2.408 43 L HA -0.095 4.230 4.340 -0.026 0.000 0.215 43 L C 1.332 178.157 176.870 -0.075 0.000 1.081 43 L CA 1.083 55.880 54.840 -0.071 0.000 0.840 43 L CB 0.432 42.403 42.059 -0.147 0.000 1.002 43 L HN -0.467 7.530 8.230 -0.044 0.206 0.468 44 A N 0.004 122.772 122.820 -0.087 0.000 1.908 44 A HA -0.012 4.409 4.320 -0.072 -0.144 0.218 44 A C -1.407 176.173 177.584 -0.006 0.000 1.181 44 A CA 4.356 56.355 52.037 -0.064 0.000 0.627 44 A CB -2.306 16.640 19.000 -0.090 0.000 0.818 44 A HN 0.430 8.524 8.150 -0.092 0.000 0.445 45 P HA -0.068 4.345 4.420 -0.011 0.000 0.245 45 P C -0.647 176.653 177.300 -0.001 0.000 1.212 45 P CA 1.066 64.163 63.100 -0.006 0.000 0.774 45 P CB -0.753 30.942 31.700 -0.008 0.000 0.999 46 K N -4.303 116.110 120.400 0.021 0.000 2.350 46 K HA -0.018 4.291 4.320 -0.017 0.000 0.196 46 K C 0.499 177.112 176.600 0.022 0.000 1.084 46 K CA 1.707 58.005 56.287 0.018 0.000 0.967 46 K CB 0.494 33.020 32.500 0.043 0.000 0.950 46 K HN -0.700 7.465 8.250 0.031 0.104 0.512 47 Y N 2.528 122.751 120.300 -0.129 0.000 2.269 47 Y HA -0.282 4.159 4.550 -0.182 0.000 0.294 47 Y C 1.431 177.244 175.900 -0.145 0.000 1.120 47 Y CA 3.889 61.895 58.100 -0.157 0.000 1.159 47 Y CB 0.610 38.968 38.460 -0.169 0.000 1.024 47 Y HN -0.373 7.885 8.280 0.159 0.118 0.532 48 E N -3.496 116.697 120.200 -0.012 0.000 2.427 48 E HA -0.252 4.039 4.350 -0.098 0.000 0.196 48 E C 2.523 179.076 176.600 -0.079 0.000 1.028 48 E CA 2.473 58.836 56.400 -0.062 0.000 0.864 48 E CB -0.562 29.118 29.700 -0.033 0.000 0.813 48 E HN 0.110 8.495 8.360 0.042 0.000 0.514 49 E N 0.833 120.986 120.200 -0.080 0.000 2.057 49 E HA -0.077 4.243 4.350 -0.050 0.000 0.190 49 E C 1.797 178.329 176.600 -0.114 0.000 0.969 49 E CA 2.362 58.720 56.400 -0.071 0.000 0.812 49 E CB 0.068 29.738 29.700 -0.049 0.000 0.777 49 E HN -0.273 7.949 8.360 -0.070 0.096 0.455 50 L N -0.672 120.434 121.223 -0.194 0.000 2.156 50 L HA 0.065 4.251 4.340 -0.257 0.000 0.208 50 L C 2.001 178.629 176.870 -0.404 0.000 1.095 50 L CA 2.720 57.360 54.840 -0.333 0.000 0.770 50 L CB -0.568 41.233 42.059 -0.431 0.000 0.914 50 L HN 0.549 8.548 8.230 -0.182 0.122 0.439 51 G N -2.371 106.201 108.800 -0.380 0.000 2.408 51 G HA2 -0.337 3.388 3.960 -0.392 0.000 0.217 51 G HA3 -0.337 3.474 3.960 -0.391 -0.086 0.217 51 G C 0.388 175.202 174.900 -0.143 0.000 1.150 51 G CA 2.046 46.944 45.100 -0.336 0.000 0.776 51 G HN -0.101 7.868 8.290 -0.359 0.106 0.542 52 A N 2.464 125.224 122.820 -0.100 0.000 1.865 52 A HA -0.273 4.032 4.320 -0.024 0.000 0.217 52 A C 1.886 179.490 177.584 0.032 0.000 1.191 52 A CA 2.794 54.814 52.037 -0.029 0.000 0.623 52 A CB -0.707 18.278 19.000 -0.025 0.000 0.826 52 A HN -0.609 7.277 8.150 -0.126 0.189 0.444 53 L N -3.576 117.675 121.223 0.048 0.000 2.043 53 L HA -0.500 3.925 4.340 0.142 0.000 0.212 53 L C 2.701 179.774 176.870 0.339 0.000 1.075 53 L CA 3.008 57.951 54.840 0.171 0.000 0.752 53 L CB -0.336 41.827 42.059 0.173 0.000 0.891 53 L HN -0.323 7.835 8.230 -0.018 0.061 0.432 54 Y N -2.128 118.136 120.300 -0.059 0.000 2.206 54 Y HA -0.292 4.375 4.550 0.195 0.000 0.292 54 Y C 1.506 177.444 175.900 0.064 0.000 1.123 54 Y CA 0.743 58.833 58.100 -0.017 0.000 1.142 54 Y CB -0.557 37.755 38.460 -0.247 0.000 1.006 54 Y HN 0.035 8.240 8.280 0.192 0.190 0.518 55 A N -5.195 117.708 122.820 0.139 0.000 2.327 55 A HA -0.007 4.353 4.320 0.066 0.000 0.228 55 A C -0.013 177.599 177.584 0.047 0.000 1.275 55 A CA 0.636 52.710 52.037 0.063 0.000 0.875 55 A CB -0.514 18.491 19.000 0.009 0.000 0.925 55 A HN 0.133 8.229 8.150 0.099 0.113 0.493 56 K N -3.258 117.185 120.400 0.072 0.000 2.493 56 K HA 0.128 4.462 4.320 0.023 0.000 0.201 56 K C -0.447 176.178 176.600 0.041 0.000 1.355 56 K CA 0.728 57.041 56.287 0.044 0.000 0.953 56 K CB 1.920 34.445 32.500 0.042 0.000 1.316 56 K HN -0.309 7.903 8.250 0.121 0.111 0.522 57 S N -0.965 114.784 115.700 0.082 0.000 2.561 57 S HA 0.202 4.670 4.470 -0.003 0.000 0.282 57 S C 0.423 174.983 174.600 -0.067 0.000 1.123 57 S CA -1.860 56.360 58.200 0.034 0.000 1.011 57 S CB 0.818 64.081 63.200 0.106 0.000 1.244 57 S HN -0.537 7.862 8.310 0.148 0.000 0.503 58 E N -0.591 119.447 120.200 -0.270 0.000 2.501 58 E HA -0.245 3.919 4.350 -0.311 0.000 0.203 58 E C -0.169 176.066 176.600 -0.609 0.000 1.072 58 E CA 2.219 58.322 56.400 -0.494 0.000 0.885 58 E CB -0.368 28.913 29.700 -0.699 0.000 0.813 58 E HN 0.606 8.817 8.360 -0.247 0.000 0.556 59 F N -5.037 114.789 119.950 -0.208 0.000 2.682 59 F HA 0.151 4.519 4.527 -0.264 0.000 0.308 59 F C 0.787 176.491 175.800 -0.161 0.000 1.093 59 F CA -0.846 56.998 58.000 -0.259 0.000 1.244 59 F CB 0.250 38.965 39.000 -0.475 0.000 1.052 59 F HN -0.878 7.277 8.300 -0.035 0.124 0.573 60 K N 0.322 120.742 120.400 0.034 0.000 2.504 60 K HA -0.074 4.294 4.320 0.046 -0.020 0.195 60 K C -0.418 176.165 176.600 -0.028 0.000 1.036 60 K CA 2.053 58.350 56.287 0.017 0.000 0.984 60 K CB -0.628 31.879 32.500 0.012 0.000 0.788 60 K HN -0.132 8.053 8.250 -0.009 0.059 0.488 61 D N -3.566 116.795 120.400 -0.065 0.000 2.398 61 D HA 0.109 4.708 4.640 -0.068 0.000 0.210 61 D C -0.916 175.303 176.300 -0.134 0.000 1.094 61 D CA 0.287 54.234 54.000 -0.089 0.000 0.839 61 D CB 0.408 41.148 40.800 -0.099 0.000 0.963 61 D HN -0.174 8.076 8.370 -0.080 0.072 0.506 62 R N -1.497 118.922 120.500 -0.135 0.000 2.769 62 R HA 0.089 4.203 4.340 -0.377 0.000 0.117 62 R C -1.222 174.999 176.300 -0.131 0.000 1.152 62 R CA -1.204 54.753 56.100 -0.238 0.000 0.887 62 R CB 1.848 32.011 30.300 -0.227 0.000 1.099 62 R HN -0.305 7.771 8.270 -0.071 0.152 0.398 63 V N 1.764 121.637 119.914 -0.068 0.000 2.644 63 V HA -0.127 4.206 4.120 0.010 -0.207 0.305 63 V C -0.237 175.888 176.094 0.050 0.000 1.053 63 V CA 1.046 63.360 62.300 0.022 0.000 1.186 63 V CB 0.696 32.574 31.823 0.091 0.000 0.895 63 V HN 0.031 8.178 8.190 -0.072 0.000 0.490 64 V N 10.326 130.249 119.914 0.014 0.000 2.417 64 V HA 0.184 4.311 4.120 0.011 0.000 0.291 64 V C -1.332 174.723 176.094 -0.065 0.000 1.024 64 V CA -2.242 60.051 62.300 -0.011 0.000 0.861 64 V CB 2.413 34.222 31.823 -0.023 0.000 0.985 64 V HN 0.611 8.806 8.190 0.008 0.000 0.436 65 I N 7.289 127.776 120.570 -0.139 0.000 2.352 65 I HA 0.024 4.033 4.170 -0.267 0.000 0.290 65 I C -1.314 174.677 176.117 -0.211 0.000 1.036 65 I CA -1.752 59.372 61.300 -0.293 0.000 1.336 65 I CB -1.634 36.028 38.000 -0.564 0.000 1.407 65 I HN 0.706 8.848 8.210 -0.114 0.000 0.497 66 A N 7.508 130.265 122.820 -0.104 0.000 2.479 66 A HA 1.037 5.511 4.320 -0.014 -0.162 0.296 66 A C -2.300 175.360 177.584 0.127 0.000 1.121 66 A CA -1.877 50.160 52.037 -0.001 0.000 0.743 66 A CB 4.299 23.288 19.000 -0.018 0.000 1.323 66 A HN 1.212 9.199 8.150 -0.090 0.109 0.415 67 K N -3.267 117.196 120.400 0.104 0.000 2.557 67 K HA 0.379 4.810 4.320 -0.034 -0.131 0.261 67 K C -2.653 174.008 176.600 0.101 0.000 0.932 67 K CA -0.605 55.739 56.287 0.096 0.000 0.829 67 K CB 4.218 36.800 32.500 0.137 0.000 1.358 67 K HN 0.784 9.079 8.250 0.075 0.000 0.430 68 V N 2.178 122.075 119.914 -0.027 0.000 2.680 68 V HA 0.820 5.168 4.120 -0.010 -0.234 0.309 68 V C -2.335 173.615 176.094 -0.240 0.000 1.052 68 V CA -3.268 58.972 62.300 -0.101 0.000 0.908 68 V CB 4.150 35.828 31.823 -0.242 0.000 1.001 68 V HN 0.736 8.838 8.190 -0.147 0.000 0.431 69 D N 8.008 128.187 120.400 -0.368 0.000 2.336 69 D HA 0.051 4.083 4.640 -1.237 -0.134 0.249 69 D C -0.300 175.816 176.300 -0.306 0.000 1.213 69 D CA -0.124 53.472 54.000 -0.673 0.000 0.870 69 D CB 1.036 41.505 40.800 -0.551 0.000 1.076 69 D HN 0.350 8.602 8.370 -0.197 0.000 0.483 70 A N 6.708 129.378 122.820 -0.251 0.000 2.238 70 A HA 0.097 4.385 4.320 -0.054 0.000 0.208 70 A C -0.386 177.108 177.584 -0.150 0.000 1.177 70 A CA 0.963 52.925 52.037 -0.125 0.000 0.804 70 A CB 0.477 19.415 19.000 -0.104 0.000 0.823 70 A HN 0.474 8.408 8.150 -0.359 0.000 0.482 71 T N -4.160 110.346 114.554 -0.080 0.000 3.016 71 T HA 0.090 4.463 4.350 0.038 0.000 0.271 71 T C 0.348 175.093 174.700 0.077 0.000 0.968 71 T CA -0.089 62.055 62.100 0.074 0.000 0.891 71 T CB 0.466 69.558 68.868 0.374 0.000 1.149 71 T HN -0.178 8.209 8.240 -0.143 -0.232 0.524 72 A N 1.134 123.954 122.820 -0.000 0.000 2.035 72 A HA 0.169 4.518 4.320 0.049 0.000 0.208 72 A C -0.376 177.207 177.584 -0.003 0.000 1.206 72 A CA 1.065 53.109 52.037 0.012 0.000 0.773 72 A CB 1.407 20.401 19.000 -0.010 0.000 0.878 72 A HN -0.050 8.277 8.150 -0.071 -0.219 0.469 73 N N -0.902 117.780 118.700 -0.031 0.000 2.342 73 N HA 0.143 4.880 4.740 -0.006 0.000 0.293 73 N C -2.058 173.435 175.510 -0.029 0.000 1.026 73 N CA -0.411 52.626 53.050 -0.022 0.000 0.857 73 N CB 2.607 41.079 38.487 -0.025 0.000 1.256 73 N HN -0.509 7.835 8.380 -0.061 0.000 0.484 74 D N 2.317 122.708 120.400 -0.015 0.000 2.352 74 D HA -0.055 4.561 4.640 -0.041 0.000 0.245 74 D C -0.221 176.065 176.300 -0.023 0.000 1.224 74 D CA 0.707 54.693 54.000 -0.023 0.000 0.879 74 D CB 0.405 41.199 40.800 -0.010 0.000 1.057 74 D HN 0.081 8.449 8.370 -0.003 0.000 0.491 75 V N 1.694 121.576 119.914 -0.053 0.000 2.607 75 V HA 0.222 4.321 4.120 -0.034 0.000 0.289 75 V C -1.246 174.818 176.094 -0.050 0.000 1.053 75 V CA -3.681 58.581 62.300 -0.064 0.000 0.996 75 V CB 0.968 32.740 31.823 -0.085 0.000 0.995 75 V HN -0.271 7.875 8.190 -0.074 0.000 0.476 76 P HA 0.145 4.576 4.420 0.019 0.000 0.255 76 P C -1.140 176.188 177.300 0.046 0.000 1.248 76 P CA 0.276 63.404 63.100 0.048 0.000 0.807 76 P CB 0.562 32.335 31.700 0.123 0.000 1.150 77 D N 0.115 120.509 120.400 -0.011 0.000 2.414 77 D HA -0.081 4.628 4.640 0.114 0.000 0.259 77 D C -0.658 175.558 176.300 -0.139 0.000 1.269 77 D CA -0.273 53.719 54.000 -0.014 0.000 1.028 77 D CB 1.500 42.274 40.800 -0.043 0.000 1.093 77 D HN -0.532 7.690 8.370 -0.070 0.107 0.545 78 E N -0.331 119.767 120.200 -0.171 0.000 2.166 78 E HA 0.107 4.356 4.350 -0.169 0.000 0.275 78 E C -1.807 174.566 176.600 -0.377 0.000 0.941 78 E CA -0.534 55.746 56.400 -0.201 0.000 0.784 78 E CB 0.881 30.522 29.700 -0.098 0.000 1.115 78 E HN 0.218 8.512 8.360 -0.109 0.000 0.399 79 I N 4.503 124.861 120.570 -0.353 0.000 2.339 79 I HA 0.138 3.993 4.170 -0.526 0.000 0.290 79 I C 0.264 176.247 176.117 -0.223 0.000 0.994 79 I CA -2.056 59.006 61.300 -0.397 0.000 1.191 79 I CB 0.536 38.276 38.000 -0.433 0.000 1.343 79 I HN 0.347 8.396 8.210 -0.268 0.000 0.458 80 Q N 6.759 126.455 119.800 -0.174 0.000 2.211 80 Q HA 0.250 4.535 4.340 -0.092 0.000 0.231 80 Q C -0.922 175.036 176.000 -0.069 0.000 0.865 80 Q CA -0.802 54.943 55.803 -0.098 0.000 0.997 80 Q CB -0.031 28.665 28.738 -0.071 0.000 1.101 80 Q HN 0.532 8.683 8.270 -0.200 0.000 0.468 81 G N -2.480 106.276 108.800 -0.073 0.000 2.825 81 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.100 81 G HA3 -0.148 3.802 3.960 -0.017 0.000 0.100 81 G C -2.272 172.645 174.900 0.030 0.000 1.195 81 G CA 0.832 45.922 45.100 -0.016 0.000 1.317 81 G HN -0.380 7.733 8.290 -0.120 0.105 0.632 82 F N 1.181 121.086 119.950 -0.074 0.000 2.537 82 F HA 0.530 5.023 4.527 -0.056 0.000 0.275 82 F C -1.908 173.841 175.800 -0.085 0.000 0.947 82 F CA -0.224 57.739 58.000 -0.061 0.000 1.238 82 F CB 0.383 39.374 39.000 -0.014 0.000 1.071 82 F HN -0.025 8.343 8.300 0.113 0.000 0.749 83 P HA 0.311 4.839 4.420 0.062 -0.072 0.284 83 P C -2.368 174.953 177.300 0.036 0.000 1.287 83 P CA -0.602 62.543 63.100 0.075 0.000 0.824 83 P CB 1.737 33.501 31.700 0.106 0.000 1.180 84 T N -1.876 112.768 114.554 0.150 0.000 2.886 84 T HA 0.300 4.846 4.350 0.132 -0.117 0.330 84 T C -1.764 173.185 174.700 0.415 0.000 1.488 84 T CA 0.266 62.480 62.100 0.189 0.000 1.054 84 T CB 3.980 72.822 68.868 -0.043 0.000 1.348 84 T HN -0.197 8.206 8.240 0.272 0.000 0.489 85 I N 2.801 123.586 120.570 0.358 0.000 2.509 85 I HA 0.745 5.256 4.170 0.273 -0.178 0.293 85 I C -1.865 174.486 176.117 0.390 0.000 1.020 85 I CA -1.319 60.177 61.300 0.327 0.000 1.088 85 I CB 3.646 41.799 38.000 0.255 0.000 1.267 85 I HN 1.011 9.290 8.210 0.321 0.123 0.430 86 K N 5.136 125.737 120.400 0.335 0.000 2.535 86 K HA 0.632 5.431 4.320 0.332 -0.280 0.250 86 K C -1.981 174.757 176.600 0.230 0.000 0.948 86 K CA -1.697 54.789 56.287 0.331 0.000 0.796 86 K CB 4.443 37.216 32.500 0.455 0.000 1.216 86 K HN 0.821 9.105 8.250 0.236 0.108 0.432 87 L N 5.236 126.549 121.223 0.149 0.000 2.257 87 L HA 0.449 4.969 4.340 0.046 -0.152 0.290 87 L C -1.932 174.991 176.870 0.090 0.000 1.044 87 L CA -1.253 53.636 54.840 0.082 0.000 0.810 87 L CB 1.333 43.441 42.059 0.080 0.000 1.193 87 L HN 0.174 8.505 8.230 0.227 0.036 0.425 88 Y N 6.710 127.055 120.300 0.075 0.000 2.595 88 Y HA 0.433 5.044 4.550 0.103 0.000 0.336 88 Y C -2.045 173.900 175.900 0.074 0.000 0.996 88 Y CA -2.729 55.421 58.100 0.085 0.000 1.260 88 Y CB -0.295 38.211 38.460 0.076 0.000 1.108 88 Y HN 1.092 9.517 8.280 0.407 0.099 0.509 89 P HA 0.131 4.841 4.420 0.162 -0.192 0.272 89 P C -0.524 176.868 177.300 0.153 0.000 1.240 89 P CA -1.027 62.163 63.100 0.149 0.000 0.791 89 P CB 0.790 32.553 31.700 0.105 0.000 0.978 90 A N 1.227 124.148 122.820 0.169 0.000 2.990 90 A HA -0.184 4.222 4.320 0.142 0.000 0.282 90 A C -0.754 176.873 177.584 0.073 0.000 1.688 90 A CA 0.179 52.309 52.037 0.155 0.000 1.391 90 A CB -1.628 17.539 19.000 0.279 0.000 1.112 90 A HN 0.558 9.268 8.150 0.204 -0.438 0.588 91 G N 1.787 110.628 108.800 0.067 0.000 3.468 91 G HA2 -0.121 3.857 3.960 0.031 0.000 0.219 91 G HA3 -0.121 3.844 3.960 0.009 0.000 0.219 91 G C -1.039 173.884 174.900 0.039 0.000 0.968 91 G CA 0.725 45.846 45.100 0.034 0.000 0.851 91 G HN 0.261 8.527 8.290 0.093 0.079 0.524 92 A N 0.681 123.532 122.820 0.052 0.000 3.308 92 A HA 0.282 4.623 4.320 0.034 0.000 0.275 92 A C 0.158 177.762 177.584 0.034 0.000 0.950 92 A CA 0.040 52.100 52.037 0.037 0.000 0.987 92 A CB 0.558 19.573 19.000 0.024 0.000 1.146 92 A HN -0.556 7.530 8.150 0.069 0.105 0.488 93 K N -0.182 120.270 120.400 0.087 0.000 2.525 93 K HA -0.136 4.273 4.320 0.150 0.000 0.192 93 K C 0.587 177.246 176.600 0.098 0.000 1.029 93 K CA 1.036 57.427 56.287 0.173 0.000 1.029 93 K CB -0.153 32.524 32.500 0.296 0.000 0.814 93 K HN 0.287 8.592 8.250 0.092 0.000 0.503 94 G N -2.806 106.021 108.800 0.044 0.000 2.796 94 G HA2 -0.051 3.956 3.960 0.078 0.000 0.210 94 G HA3 -0.051 3.935 3.960 0.042 0.000 0.210 94 G C -0.694 174.202 174.900 -0.005 0.000 1.146 94 G CA 0.330 45.454 45.100 0.040 0.000 0.779 94 G HN -0.014 8.182 8.290 0.035 0.114 0.535 95 Q N -0.480 119.294 119.800 -0.042 0.000 3.048 95 Q HA 0.313 4.624 4.340 -0.048 0.000 0.337 95 Q C -2.733 173.213 176.000 -0.090 0.000 0.845 95 Q CA -2.793 52.980 55.803 -0.050 0.000 0.942 95 Q CB 1.225 29.954 28.738 -0.015 0.000 1.454 95 Q HN -0.608 7.485 8.270 -0.044 0.151 0.392 96 P HA -0.088 4.367 4.420 -0.315 -0.224 0.270 96 P C -0.539 176.739 177.300 -0.037 0.000 1.216 96 P CA -0.756 62.172 63.100 -0.286 0.000 0.788 96 P CB 0.716 32.077 31.700 -0.565 0.000 0.883 97 V N 1.905 121.879 119.914 0.099 0.000 2.304 97 V HA 0.090 4.302 4.120 0.154 0.000 0.262 97 V C -0.574 175.736 176.094 0.360 0.000 1.061 97 V CA -1.231 61.215 62.300 0.243 0.000 0.872 97 V CB -1.421 30.623 31.823 0.368 0.000 1.077 97 V HN -0.024 8.298 8.190 0.108 -0.067 0.480 98 T N 8.490 123.184 114.554 0.234 0.000 2.870 98 T HA 0.342 5.094 4.350 0.305 -0.220 0.300 98 T C -0.883 173.991 174.700 0.290 0.000 0.989 98 T CA 0.233 62.478 62.100 0.241 0.000 1.139 98 T CB 0.544 69.472 68.868 0.101 0.000 0.920 98 T HN -0.134 8.188 8.240 0.136 0.000 0.537 99 Y N 7.620 128.015 120.300 0.157 0.000 2.644 99 Y HA 0.137 4.726 4.550 0.066 0.000 0.338 99 Y C -0.978 174.986 175.900 0.107 0.000 1.119 99 Y CA -0.053 58.129 58.100 0.136 0.000 1.060 99 Y CB 4.983 43.612 38.460 0.281 0.000 1.294 99 Y HN 0.794 9.229 8.280 0.417 0.095 0.472 100 S N 0.247 116.069 115.700 0.204 0.000 2.549 100 S HA 0.128 4.673 4.470 0.125 0.000 0.225 100 S C -1.104 173.594 174.600 0.163 0.000 1.039 100 S CA 0.228 58.504 58.200 0.127 0.000 0.942 100 S CB 1.323 64.533 63.200 0.015 0.000 0.881 100 S HN 0.315 8.695 8.310 0.118 0.000 0.503 101 G N -1.556 107.415 108.800 0.285 0.000 3.162 101 G HA2 0.091 4.214 3.960 0.272 0.000 0.599 101 G HA3 0.091 4.141 3.960 0.150 0.000 0.599 101 G C -0.029 175.009 174.900 0.231 0.000 1.335 101 G CA -0.346 44.899 45.100 0.242 0.000 1.091 101 G HN -0.648 7.885 8.290 0.405 0.000 0.570 102 S N 1.844 117.702 115.700 0.263 0.000 2.527 102 S HA -0.082 4.498 4.470 0.183 0.000 0.222 102 S C 0.537 175.211 174.600 0.123 0.000 0.985 102 S CA 0.559 58.878 58.200 0.198 0.000 0.921 102 S CB 0.335 63.666 63.200 0.218 0.000 0.772 102 S HN 0.484 8.969 8.310 0.293 0.000 0.529 103 R N -3.443 117.123 120.500 0.109 0.000 3.951 103 R HA -0.301 4.075 4.340 0.060 0.000 0.352 103 R C -1.577 174.756 176.300 0.055 0.000 1.178 103 R CA 0.939 57.082 56.100 0.072 0.000 0.949 103 R CB -2.522 27.818 30.300 0.067 0.000 1.452 103 R HN 0.021 8.301 8.270 0.126 0.065 0.540 104 T N -3.202 111.390 114.554 0.062 0.000 2.903 104 T HA 0.195 4.563 4.350 0.030 0.000 0.299 104 T C 0.136 174.854 174.700 0.029 0.000 1.093 104 T CA -2.650 59.474 62.100 0.041 0.000 1.002 104 T CB 1.941 70.833 68.868 0.040 0.000 1.127 104 T HN -0.856 7.387 8.240 0.082 0.046 0.488 105 V N 5.440 125.355 119.914 0.002 0.000 2.548 105 V HA -0.356 3.725 4.120 -0.066 0.000 0.249 105 V C 1.174 177.248 176.094 -0.033 0.000 1.055 105 V CA 3.251 65.528 62.300 -0.039 0.000 1.065 105 V CB 0.205 31.999 31.823 -0.048 0.000 0.681 105 V HN 0.629 8.821 8.190 0.004 0.000 0.462 106 E N -0.411 119.788 120.200 -0.002 0.000 2.058 106 E HA -0.427 3.929 4.350 0.010 0.000 0.194 106 E C 1.806 178.419 176.600 0.022 0.000 0.997 106 E CA 3.503 59.910 56.400 0.012 0.000 0.801 106 E CB -0.459 29.254 29.700 0.021 0.000 0.746 106 E HN -0.639 7.689 8.360 0.006 0.035 0.450 107 D N -2.468 117.952 120.400 0.033 0.000 2.224 107 D HA -0.180 4.480 4.640 0.034 0.000 0.205 107 D C 1.821 178.173 176.300 0.086 0.000 0.965 107 D CA 2.584 56.612 54.000 0.047 0.000 0.852 107 D CB -0.177 40.659 40.800 0.060 0.000 0.947 107 D HN -0.097 8.267 8.370 0.032 0.025 0.494 108 L N -0.597 120.663 121.223 0.062 0.000 2.056 108 L HA -0.390 4.052 4.340 0.170 0.000 0.207 108 L C 1.821 178.674 176.870 -0.029 0.000 1.078 108 L CA 3.064 57.916 54.840 0.020 0.000 0.749 108 L CB 0.016 41.992 42.059 -0.139 0.000 0.901 108 L HN -0.913 7.189 8.230 0.025 0.143 0.433 109 I N -0.809 119.730 120.570 -0.051 0.000 2.127 109 I HA -0.554 3.624 4.170 0.012 0.000 0.241 109 I C 2.414 178.584 176.117 0.088 0.000 1.075 109 I CA 3.757 65.067 61.300 0.015 0.000 1.334 109 I CB -0.166 37.855 38.000 0.035 0.000 1.040 109 I HN 0.078 8.253 8.210 -0.060 0.000 0.405 110 K N -1.380 119.068 120.400 0.080 0.000 2.147 110 K HA -0.329 4.037 4.320 0.077 0.000 0.205 110 K C 2.406 179.077 176.600 0.119 0.000 1.049 110 K CA 2.568 58.902 56.287 0.079 0.000 0.936 110 K CB -0.508 32.017 32.500 0.042 0.000 0.722 110 K HN -0.714 7.571 8.250 0.059 0.000 0.446 111 F N 0.372 120.290 119.950 -0.055 0.000 1.997 111 F HA -0.313 4.161 4.527 -0.088 0.000 0.296 111 F C 1.519 177.300 175.800 -0.031 0.000 1.160 111 F CA 3.269 61.215 58.000 -0.091 0.000 1.176 111 F CB -0.132 38.754 39.000 -0.189 0.000 0.964 111 F HN -0.223 7.972 8.300 0.213 0.234 0.484 112 I N -2.970 117.760 120.570 0.265 0.000 3.176 112 I HA -0.378 3.958 4.170 0.199 -0.047 0.275 112 I C 1.885 178.108 176.117 0.176 0.000 1.298 112 I CA 2.663 64.067 61.300 0.174 0.000 1.445 112 I CB -0.994 37.066 38.000 0.101 0.000 1.075 112 I HN -0.362 7.959 8.210 0.186 0.000 0.482 113 A N -1.009 121.910 122.820 0.165 0.000 2.081 113 A HA -0.107 4.273 4.320 0.143 0.026 0.214 113 A C 1.123 178.775 177.584 0.113 0.000 1.158 113 A CA 2.429 54.547 52.037 0.135 0.000 0.724 113 A CB -0.284 18.787 19.000 0.119 0.000 0.826 113 A HN -0.371 7.751 8.150 0.180 0.135 0.463 114 E N -3.684 116.584 120.200 0.113 0.000 2.332 114 E HA 0.067 4.459 4.350 0.070 0.000 0.202 114 E C 0.896 177.551 176.600 0.092 0.000 0.877 114 E CA 1.244 57.694 56.400 0.082 0.000 0.979 114 E CB 1.733 31.466 29.700 0.056 0.000 0.969 114 E HN -0.322 7.986 8.360 0.138 0.135 0.495 115 N N -2.156 116.625 118.700 0.136 0.000 2.395 115 N HA 0.004 4.814 4.740 0.116 0.000 0.175 115 N C 0.537 176.141 175.510 0.157 0.000 1.029 115 N CA 1.508 54.655 53.050 0.162 0.000 0.897 115 N CB 1.491 40.150 38.487 0.286 0.000 0.991 115 N HN 0.220 8.599 8.380 0.170 0.104 0.441 116 G N -1.349 107.549 108.800 0.163 0.000 2.539 116 G HA2 0.063 4.114 3.960 0.151 0.000 0.258 116 G HA3 0.063 4.283 3.960 0.173 -0.157 0.258 116 G C -0.887 174.083 174.900 0.118 0.000 1.202 116 G CA -0.765 44.428 45.100 0.154 0.000 0.851 116 G HN -0.656 7.605 8.290 0.174 0.133 0.556 117 K N 0.039 120.500 120.400 0.102 0.000 2.262 117 K HA -0.023 4.294 4.320 -0.006 0.000 0.200 117 K C 0.929 177.483 176.600 -0.077 0.000 1.049 117 K CA 0.306 56.586 56.287 -0.012 0.000 0.979 117 K CB 0.502 32.953 32.500 -0.081 0.000 0.773 117 K HN 0.303 9.190 8.250 0.152 -0.545 0.474 118 Y N -1.695 118.640 120.300 0.059 0.000 2.519 118 Y HA -0.229 4.348 4.550 0.045 0.000 0.287 118 Y C -0.174 175.766 175.900 0.067 0.000 1.128 118 Y CA 1.812 59.946 58.100 0.058 0.000 1.282 118 Y CB 0.621 39.119 38.460 0.063 0.000 1.027 118 Y HN -0.284 8.631 8.280 0.288 -0.463 0.551 119 K N -5.498 115.017 120.400 0.192 0.000 3.393 119 K HA -0.406 4.150 4.320 0.135 -0.155 0.272 119 K C -1.277 175.429 176.600 0.177 0.000 1.004 119 K CA 0.403 56.780 56.287 0.149 0.000 0.764 119 K CB -3.572 28.990 32.500 0.103 0.000 1.373 119 K HN -0.103 8.092 8.250 0.179 0.163 0.458 120 A N -1.004 121.930 122.820 0.190 0.000 2.785 120 A HA -0.108 4.377 4.320 0.275 0.000 0.294 120 A C -1.893 175.756 177.584 0.108 0.000 1.597 120 A CA 0.134 52.272 52.037 0.168 0.000 1.283 120 A CB -0.714 18.324 19.000 0.064 0.000 1.088 120 A HN -0.227 7.965 8.150 0.191 0.073 0.568 121 A N 0.000 122.933 122.820 0.188 0.000 2.254 121 A HA 0.000 4.403 4.320 0.138 0.000 0.244 121 A CA 0.000 52.139 52.037 0.170 0.000 0.836 121 A CB 0.000 19.077 19.000 0.128 0.000 0.831 121 A HN 0.000 8.255 8.150 0.224 0.029 0.486