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 1ckk_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK 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 4.317 4.320 -0.006 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 D N 0.953 121.351 120.400 -0.002 0.000 2.863 2 D HA 0.074 4.712 4.640 -0.003 0.000 0.245 2 D C -0.751 175.550 176.300 0.002 0.000 1.211 2 D CA -0.457 53.542 54.000 -0.001 0.000 0.888 2 D CB 1.407 42.208 40.800 0.001 0.000 1.483 2 D HN -0.085 8.284 8.370 -0.001 0.000 0.533 3 Q N -0.176 119.625 119.800 0.001 0.000 2.362 3 Q HA -0.142 4.199 4.340 0.002 0.000 0.305 3 Q C -1.004 175.005 176.000 0.016 0.000 1.120 3 Q CA 0.792 56.599 55.803 0.006 0.000 1.011 3 Q CB 0.182 28.924 28.738 0.007 0.000 1.048 3 Q HN 0.298 8.567 8.270 -0.002 0.000 0.386 4 L N 3.731 124.966 121.223 0.019 0.000 2.693 4 L HA 0.255 4.608 4.340 0.022 0.000 0.253 4 L C 1.085 177.978 176.870 0.038 0.000 1.155 4 L CA -1.148 53.707 54.840 0.025 0.000 1.026 4 L CB 1.839 43.911 42.059 0.021 0.000 1.817 4 L HN -0.308 7.932 8.230 0.017 0.000 0.556 5 T N -3.902 110.676 114.554 0.039 0.000 3.067 5 T HA -0.063 4.322 4.350 0.058 0.000 0.261 5 T C 1.254 175.994 174.700 0.066 0.000 1.110 5 T CA 2.309 64.439 62.100 0.051 0.000 1.113 5 T CB 0.202 69.094 68.868 0.039 0.000 0.917 5 T HN -0.024 8.235 8.240 0.032 0.000 0.499 6 E N 1.497 121.731 120.200 0.056 0.000 2.132 6 E HA -0.174 4.225 4.350 0.083 0.000 0.193 6 E C 0.930 177.568 176.600 0.063 0.000 0.951 6 E CA 2.165 58.605 56.400 0.066 0.000 0.843 6 E CB -0.360 29.369 29.700 0.049 0.000 0.807 6 E HN -0.009 8.339 8.360 0.044 0.039 0.467 7 E N 0.513 120.737 120.200 0.040 0.000 2.086 7 E HA -0.453 3.907 4.350 0.015 0.000 0.200 7 E C 2.057 178.662 176.600 0.009 0.000 1.012 7 E CA 3.227 59.638 56.400 0.019 0.000 0.812 7 E CB -0.655 29.050 29.700 0.007 0.000 0.743 7 E HN 0.435 8.816 8.360 0.035 0.000 0.453 8 Q N -2.300 117.520 119.800 0.034 0.000 1.993 8 Q HA -0.288 3.988 4.340 -0.106 0.000 0.202 8 Q C 2.443 178.511 176.000 0.113 0.000 0.984 8 Q CA 2.718 58.539 55.803 0.029 0.000 0.837 8 Q CB 0.137 28.968 28.738 0.155 0.000 0.902 8 Q HN -0.813 7.486 8.270 0.051 0.001 0.423 9 I N -0.290 120.425 120.570 0.242 0.000 2.113 9 I HA -0.588 3.901 4.170 0.531 0.000 0.242 9 I C 1.660 177.952 176.117 0.291 0.000 1.064 9 I CA 3.355 64.862 61.300 0.346 0.000 1.320 9 I CB -0.388 37.753 38.000 0.236 0.000 1.028 9 I HN -0.711 7.612 8.210 0.189 0.000 0.406 10 A N -2.058 120.860 122.820 0.164 0.000 1.917 10 A HA -0.444 3.963 4.320 0.145 0.000 0.219 10 A C 1.618 179.252 177.584 0.085 0.000 1.182 10 A CA 3.539 55.647 52.037 0.118 0.000 0.633 10 A CB -1.284 17.752 19.000 0.059 0.000 0.819 10 A HN 0.179 8.407 8.150 0.130 0.000 0.448 11 E N -0.663 119.520 120.200 -0.029 0.000 2.058 11 E HA -0.317 3.989 4.350 -0.073 0.000 0.194 11 E C 2.406 178.972 176.600 -0.057 0.000 0.997 11 E CA 2.860 59.171 56.400 -0.149 0.000 0.801 11 E CB -0.231 29.230 29.700 -0.399 0.000 0.746 11 E HN -0.668 7.569 8.360 -0.051 0.093 0.450 12 F N -1.377 118.726 119.950 0.254 0.000 2.146 12 F HA -0.277 4.547 4.527 0.495 0.000 0.298 12 F C 2.145 178.215 175.800 0.451 0.000 1.096 12 F CA 2.921 61.170 58.000 0.416 0.000 1.275 12 F CB -0.433 38.784 39.000 0.361 0.000 1.008 12 F HN -0.496 7.723 8.300 -0.135 0.000 0.480 13 K N -0.267 120.482 120.400 0.583 0.000 2.152 13 K HA -0.453 4.239 4.320 0.621 0.000 0.206 13 K C 2.476 179.227 176.600 0.251 0.000 1.048 13 K CA 3.738 60.293 56.287 0.447 0.000 0.933 13 K CB -0.326 32.333 32.500 0.264 0.000 0.721 13 K HN 0.339 8.908 8.250 0.530 0.000 0.447 14 E N -1.337 118.976 120.200 0.189 0.000 2.047 14 E HA -0.311 4.063 4.350 0.040 0.000 0.191 14 E C 2.184 178.835 176.600 0.084 0.000 0.987 14 E CA 2.883 59.336 56.400 0.088 0.000 0.799 14 E CB -0.151 29.584 29.700 0.057 0.000 0.752 14 E HN -0.490 7.879 8.360 0.201 0.112 0.449 15 A N 0.330 123.278 122.820 0.213 0.000 1.902 15 A HA -0.315 4.044 4.320 0.065 0.000 0.217 15 A C 1.461 179.133 177.584 0.145 0.000 1.181 15 A CA 3.167 55.368 52.037 0.272 0.000 0.623 15 A CB -0.535 18.901 19.000 0.726 0.000 0.818 15 A HN -0.475 7.847 8.150 0.287 0.000 0.443 16 F N -1.895 117.888 119.950 -0.278 0.000 2.269 16 F HA -0.369 3.485 4.527 -1.122 0.000 0.301 16 F C 1.469 177.157 175.800 -0.187 0.000 1.082 16 F CA 2.593 60.201 58.000 -0.653 0.000 1.360 16 F CB 0.169 38.854 39.000 -0.526 0.000 1.041 16 F HN 0.571 8.900 8.300 0.228 0.108 0.512 17 S N -1.342 114.245 115.700 -0.187 0.000 2.406 17 S HA -0.203 4.045 4.470 -0.369 0.000 0.224 17 S C 1.208 175.663 174.600 -0.242 0.000 1.030 17 S CA 2.441 60.493 58.200 -0.245 0.000 0.958 17 S CB 0.160 63.295 63.200 -0.109 0.000 0.811 17 S HN -0.564 7.590 8.310 -0.011 0.149 0.489 18 L N 1.153 122.220 121.223 -0.260 0.000 2.013 18 L HA -0.332 3.852 4.340 -0.259 0.000 0.212 18 L C 1.513 178.141 176.870 -0.405 0.000 1.073 18 L CA 3.189 57.808 54.840 -0.369 0.000 0.753 18 L CB 0.014 41.755 42.059 -0.530 0.000 0.890 18 L HN -0.256 7.762 8.230 -0.206 0.088 0.432 19 F N -4.995 114.878 119.950 -0.129 0.000 2.128 19 F HA -0.286 4.206 4.527 -0.059 0.000 0.295 19 F C 1.415 177.103 175.800 -0.187 0.000 1.100 19 F CA 2.122 60.050 58.000 -0.120 0.000 1.260 19 F CB -0.063 38.879 39.000 -0.097 0.000 1.009 19 F HN -0.784 7.267 8.300 -0.414 0.000 0.476 20 D N -0.437 119.877 120.400 -0.144 0.000 2.662 20 D HA -0.024 4.753 4.640 -0.155 -0.230 0.228 20 D C 0.354 176.566 176.300 -0.146 0.000 1.090 20 D CA 0.106 53.976 54.000 -0.216 0.000 1.118 20 D CB -1.716 38.812 40.800 -0.453 0.000 1.129 20 D HN -0.688 7.532 8.370 -0.250 0.000 0.472 21 K N 0.130 120.479 120.400 -0.086 0.000 2.052 21 K HA -0.458 3.810 4.320 -0.086 0.000 0.215 21 K C 1.051 177.607 176.600 -0.073 0.000 1.053 21 K CA 2.968 59.211 56.287 -0.074 0.000 0.934 21 K CB 0.161 32.635 32.500 -0.043 0.000 0.717 21 K HN 0.325 8.489 8.250 -0.050 0.056 0.450 22 D N -4.029 116.333 120.400 -0.064 0.000 2.123 22 D HA -0.145 4.467 4.640 -0.047 0.000 0.200 22 D C 0.567 176.826 176.300 -0.068 0.000 0.976 22 D CA 0.796 54.764 54.000 -0.054 0.000 0.831 22 D CB 0.049 40.825 40.800 -0.040 0.000 0.974 22 D HN -0.096 8.243 8.370 -0.058 -0.005 0.469 23 G N 0.816 109.558 108.800 -0.096 0.000 2.356 23 G HA2 -0.326 3.560 3.960 -0.171 0.000 0.233 23 G HA3 -0.326 3.578 3.960 -0.093 0.000 0.233 23 G C -0.414 174.446 174.900 -0.068 0.000 1.105 23 G CA 0.078 45.112 45.100 -0.110 0.000 0.861 23 G HN 0.097 8.259 8.290 -0.107 0.064 0.493 24 D N -0.291 120.075 120.400 -0.057 0.000 2.349 24 D HA -0.023 4.613 4.640 -0.007 0.000 0.214 24 D C 1.149 177.465 176.300 0.027 0.000 1.063 24 D CA -1.157 52.835 54.000 -0.013 0.000 0.847 24 D CB 0.070 40.864 40.800 -0.009 0.000 0.933 24 D HN -0.202 8.226 8.370 -0.079 -0.106 0.513 25 G N 0.214 109.031 108.800 0.028 0.000 2.142 25 G HA2 -0.372 3.853 3.960 0.373 0.000 0.225 25 G HA3 -0.372 3.715 3.960 0.212 0.000 0.225 25 G C -1.321 173.711 174.900 0.221 0.000 1.015 25 G CA 0.158 45.385 45.100 0.210 0.000 0.716 25 G HN -0.223 8.161 8.290 -0.067 -0.134 0.508 26 T N -3.610 110.990 114.554 0.076 0.000 3.798 26 T HA 0.533 5.250 4.350 0.165 -0.268 0.339 26 T C -1.002 173.707 174.700 0.016 0.000 0.967 26 T CA -1.116 61.037 62.100 0.088 0.000 1.046 26 T CB 1.764 70.674 68.868 0.069 0.000 1.092 26 T HN -0.106 8.611 8.240 -0.026 -0.493 0.465 27 I N 7.686 128.272 120.570 0.027 0.000 2.452 27 I HA 0.039 4.405 4.170 -0.026 -0.212 0.287 27 I C -0.122 176.005 176.117 0.016 0.000 1.079 27 I CA 0.198 61.497 61.300 -0.001 0.000 1.387 27 I CB 0.147 38.147 38.000 0.000 0.000 1.404 27 I HN 0.398 8.604 8.210 0.095 0.061 0.522 28 T N 3.313 117.874 114.554 0.012 0.000 2.893 28 T HA 0.408 4.768 4.350 0.016 0.000 0.279 28 T C 1.519 176.227 174.700 0.014 0.000 0.991 28 T CA -2.247 59.862 62.100 0.014 0.000 0.950 28 T CB 1.861 70.736 68.868 0.011 0.000 1.223 28 T HN 0.062 8.602 8.240 0.008 -0.296 0.585 29 T N -1.718 112.843 114.554 0.013 0.000 2.904 29 T HA -0.225 4.131 4.350 0.010 0.000 0.267 29 T C 2.318 177.029 174.700 0.019 0.000 1.059 29 T CA 3.914 66.021 62.100 0.013 0.000 1.137 29 T CB -0.193 68.681 68.868 0.010 0.000 0.879 29 T HN 0.246 8.493 8.240 0.012 0.000 0.467 30 K N 0.814 121.224 120.400 0.018 0.000 2.001 30 K HA -0.241 4.090 4.320 0.019 0.000 0.208 30 K C 1.874 178.492 176.600 0.029 0.000 1.048 30 K CA 3.269 59.568 56.287 0.019 0.000 0.932 30 K CB -0.153 32.355 32.500 0.013 0.000 0.715 30 K HN 0.034 8.279 8.250 0.014 0.014 0.437 31 E N -0.532 119.686 120.200 0.031 0.000 2.007 31 E HA -0.407 3.965 4.350 0.036 0.000 0.203 31 E C 2.386 179.043 176.600 0.094 0.000 1.020 31 E CA 2.936 59.365 56.400 0.049 0.000 0.845 31 E CB -0.279 29.445 29.700 0.040 0.000 0.779 31 E HN -0.786 7.587 8.360 0.022 0.000 0.466 32 L N -0.925 120.361 121.223 0.106 0.000 2.129 32 L HA -0.326 4.198 4.340 0.307 0.000 0.212 32 L C 1.618 178.554 176.870 0.110 0.000 1.087 32 L CA 3.062 57.989 54.840 0.145 0.000 0.757 32 L CB -0.330 41.744 42.059 0.024 0.000 0.896 32 L HN -0.698 7.574 8.230 0.069 0.000 0.434 33 G N -2.898 105.941 108.800 0.065 0.000 2.418 33 G HA2 -0.401 3.587 3.960 0.048 0.000 0.217 33 G HA3 -0.401 3.640 3.960 0.036 -0.059 0.217 33 G C 1.029 175.961 174.900 0.053 0.000 1.158 33 G CA 2.480 47.610 45.100 0.049 0.000 0.771 33 G HN -0.150 8.068 8.290 0.053 0.103 0.545 34 T N 4.026 118.611 114.554 0.052 0.000 2.746 34 T HA -0.343 4.023 4.350 0.027 0.000 0.267 34 T C 1.867 176.595 174.700 0.046 0.000 1.039 34 T CA 4.928 67.051 62.100 0.038 0.000 1.142 34 T CB -0.411 68.474 68.868 0.028 0.000 0.866 34 T HN 0.050 8.222 8.240 0.053 0.099 0.444 35 V N 2.352 122.315 119.914 0.081 0.000 2.307 35 V HA -0.374 3.767 4.120 0.034 0.000 0.245 35 V C 1.830 177.974 176.094 0.084 0.000 1.045 35 V CA 3.959 66.311 62.300 0.085 0.000 1.024 35 V CB -0.562 31.375 31.823 0.190 0.000 0.651 35 V HN -0.521 7.658 8.190 0.110 0.077 0.449 36 M N -1.590 118.070 119.600 0.099 0.000 2.460 36 M HA -0.342 4.184 4.480 0.076 0.000 0.263 36 M C 1.925 178.254 176.300 0.048 0.000 1.071 36 M CA 2.847 58.191 55.300 0.073 0.000 1.096 36 M CB -0.275 32.365 32.600 0.067 0.000 1.408 36 M HN -0.013 8.346 8.290 0.115 0.000 0.463 37 R N -2.298 118.228 120.500 0.042 0.000 2.254 37 R HA 0.022 4.580 4.340 0.030 -0.200 0.195 37 R C 1.789 178.106 176.300 0.029 0.000 0.957 37 R CA 1.794 57.912 56.100 0.031 0.000 1.024 37 R CB 0.020 30.335 30.300 0.026 0.000 0.952 37 R HN -0.268 7.866 8.270 0.048 0.165 0.484 38 S N 0.141 115.856 115.700 0.025 0.000 2.404 38 S HA -0.185 4.291 4.470 0.010 0.000 0.223 38 S C 1.458 176.075 174.600 0.028 0.000 1.040 38 S CA 2.473 60.680 58.200 0.012 0.000 0.957 38 S CB 0.218 63.412 63.200 -0.010 0.000 0.826 38 S HN -0.497 7.668 8.310 0.030 0.162 0.491 39 L N -1.668 119.575 121.223 0.033 0.000 2.189 39 L HA -0.262 4.353 4.340 0.054 -0.244 0.214 39 L C 0.269 177.196 176.870 0.095 0.000 1.097 39 L CA 2.331 57.203 54.840 0.053 0.000 0.764 39 L CB 0.754 42.829 42.059 0.028 0.000 0.900 39 L HN -0.634 7.614 8.230 0.029 0.000 0.436 40 G N -7.625 101.218 108.800 0.072 0.000 2.247 40 G HA2 -0.300 3.703 3.960 0.071 0.000 0.111 40 G HA3 -0.300 3.702 3.960 0.069 0.000 0.111 40 G C -0.602 174.315 174.900 0.029 0.000 1.045 40 G CA -0.817 44.322 45.100 0.064 0.000 0.715 40 G HN -0.081 8.202 8.290 0.054 0.038 0.485 41 Q N -1.192 118.625 119.800 0.028 0.000 3.093 41 Q HA 0.275 4.623 4.340 0.013 0.000 0.330 41 Q C -2.185 173.827 176.000 0.020 0.000 0.947 41 Q CA -1.275 54.539 55.803 0.019 0.000 0.801 41 Q CB 3.657 32.406 28.738 0.019 0.000 1.470 41 Q HN -0.544 7.746 8.270 0.034 0.000 0.498 42 N N -1.855 116.855 118.700 0.017 0.000 2.621 42 N HA 0.268 5.020 4.740 0.019 0.000 0.271 42 N C -2.323 173.197 175.510 0.016 0.000 1.181 42 N CA -1.524 51.536 53.050 0.017 0.000 0.805 42 N CB 0.917 39.412 38.487 0.013 0.000 1.351 42 N HN 0.093 8.483 8.380 0.016 0.000 0.539 43 P HA 0.261 4.691 4.420 0.017 0.000 0.271 43 P C -1.488 175.820 177.300 0.014 0.000 1.218 43 P CA -0.528 62.583 63.100 0.018 0.000 0.780 43 P CB 0.990 32.704 31.700 0.023 0.000 0.901 44 T N 3.110 117.671 114.554 0.011 0.000 2.837 44 T HA 0.146 4.502 4.350 0.009 0.000 0.285 44 T C 0.956 175.662 174.700 0.008 0.000 0.984 44 T CA -0.798 61.308 62.100 0.009 0.000 1.049 44 T CB 1.711 70.583 68.868 0.007 0.000 0.947 44 T HN -0.041 8.206 8.240 0.011 0.000 0.472 45 E N 7.280 127.485 120.200 0.008 0.000 2.136 45 E HA -0.502 3.853 4.350 0.008 0.000 0.202 45 E C 1.741 178.345 176.600 0.006 0.000 1.019 45 E CA 4.270 60.675 56.400 0.007 0.000 0.819 45 E CB -0.204 29.500 29.700 0.007 0.000 0.739 45 E HN 0.808 9.173 8.360 0.008 0.000 0.458 46 A N -1.054 121.770 122.820 0.005 0.000 1.841 46 A HA -0.256 4.066 4.320 0.004 0.000 0.214 46 A C 1.663 179.249 177.584 0.004 0.000 1.195 46 A CA 3.225 55.264 52.037 0.004 0.000 0.611 46 A CB -1.235 17.767 19.000 0.003 0.000 0.835 46 A HN 0.062 8.212 8.150 0.005 0.003 0.443 47 E N -1.200 119.003 120.200 0.004 0.000 2.058 47 E HA -0.339 4.012 4.350 0.002 0.000 0.194 47 E C 2.678 179.280 176.600 0.003 0.000 0.997 47 E CA 2.621 59.023 56.400 0.004 0.000 0.801 47 E CB -0.601 29.102 29.700 0.005 0.000 0.746 47 E HN 0.009 8.372 8.360 0.005 0.000 0.450 48 L N -0.483 120.743 121.223 0.005 0.000 1.963 48 L HA -0.527 3.815 4.340 0.004 0.000 0.220 48 L C 1.893 178.763 176.870 0.001 0.000 1.076 48 L CA 3.411 58.253 54.840 0.004 0.000 0.772 48 L CB -0.214 41.850 42.059 0.008 0.000 0.892 48 L HN 0.747 8.862 8.230 0.007 0.119 0.435 49 Q N -1.299 118.503 119.800 0.002 0.000 2.112 49 Q HA -0.473 3.868 4.340 0.002 0.000 0.206 49 Q C 2.412 178.412 176.000 -0.001 0.000 0.987 49 Q CA 3.482 59.286 55.803 0.002 0.000 0.858 49 Q CB -0.376 28.364 28.738 0.003 0.000 0.905 49 Q HN -0.411 7.862 8.270 0.004 0.000 0.420 50 D N -0.686 119.714 120.400 -0.001 0.000 2.218 50 D HA -0.239 4.400 4.640 -0.002 0.000 0.204 50 D C 2.506 178.803 176.300 -0.006 0.000 0.976 50 D CA 2.920 56.919 54.000 -0.003 0.000 0.853 50 D CB -0.297 40.502 40.800 -0.001 0.000 0.939 50 D HN -0.183 8.117 8.370 0.000 0.071 0.481 51 M N -0.317 119.279 119.600 -0.007 0.000 2.160 51 M HA -0.264 4.208 4.480 -0.014 0.000 0.264 51 M C 2.705 178.992 176.300 -0.021 0.000 1.073 51 M CA 4.119 59.411 55.300 -0.014 0.000 1.142 51 M CB 0.559 33.152 32.600 -0.013 0.000 1.358 51 M HN 0.114 8.156 8.290 -0.005 0.245 0.422 52 I N -1.532 119.026 120.570 -0.019 0.000 3.001 52 I HA -0.488 3.663 4.170 -0.031 0.000 0.268 52 I C 0.737 176.850 176.117 -0.007 0.000 1.267 52 I CA 2.852 64.141 61.300 -0.019 0.000 1.472 52 I CB -0.454 37.538 38.000 -0.013 0.000 1.089 52 I HN 0.427 8.629 8.210 -0.014 0.000 0.468 53 N N -1.514 117.182 118.700 -0.006 0.000 2.424 53 N HA -0.175 4.566 4.740 0.001 0.000 0.178 53 N C 0.293 175.799 175.510 -0.008 0.000 1.060 53 N CA 2.408 55.456 53.050 -0.003 0.000 0.901 53 N CB 0.445 38.931 38.487 -0.002 0.000 0.979 53 N HN -0.420 7.772 8.380 -0.008 0.183 0.451 54 E N -0.619 119.573 120.200 -0.013 0.000 2.015 54 E HA -0.274 4.067 4.350 -0.016 0.000 0.191 54 E C 1.696 178.282 176.600 -0.023 0.000 0.991 54 E CA 2.679 59.068 56.400 -0.019 0.000 0.802 54 E CB 0.501 30.188 29.700 -0.023 0.000 0.759 54 E HN -0.633 7.564 8.360 -0.015 0.154 0.447 55 V N -3.228 116.670 119.914 -0.027 0.000 2.515 55 V HA -0.316 3.777 4.120 -0.044 0.000 0.250 55 V C 0.647 176.736 176.094 -0.007 0.000 1.058 55 V CA 2.663 64.946 62.300 -0.029 0.000 1.064 55 V CB 0.025 31.829 31.823 -0.031 0.000 0.675 55 V HN -0.686 7.486 8.190 -0.028 0.000 0.461 56 D N 0.912 121.315 120.400 0.004 0.000 2.551 56 D HA -0.205 4.728 4.640 0.028 -0.276 0.248 56 D C -0.189 176.113 176.300 0.003 0.000 1.238 56 D CA 1.097 55.106 54.000 0.014 0.000 1.236 56 D CB -1.191 39.618 40.800 0.016 0.000 1.133 56 D HN -0.789 7.564 8.370 0.001 0.018 0.504 57 A N 3.956 126.775 122.820 -0.002 0.000 2.066 57 A HA -0.190 4.123 4.320 -0.012 0.000 0.218 57 A C 0.933 178.514 177.584 -0.004 0.000 1.157 57 A CA 1.615 53.646 52.037 -0.010 0.000 0.670 57 A CB 0.175 19.163 19.000 -0.020 0.000 0.804 57 A HN 0.405 8.614 8.150 -0.001 -0.061 0.453 58 D N -1.356 119.046 120.400 0.003 0.000 2.149 58 D HA -0.130 4.511 4.640 0.001 0.000 0.201 58 D C 1.428 177.732 176.300 0.006 0.000 0.972 58 D CA 1.164 55.167 54.000 0.005 0.000 0.835 58 D CB 0.278 41.086 40.800 0.014 0.000 0.966 58 D HN -0.527 7.996 8.370 0.008 -0.149 0.476 59 G N -2.034 106.771 108.800 0.008 0.000 2.148 59 G HA2 -0.347 3.616 3.960 0.006 0.000 0.203 59 G HA3 -0.347 3.616 3.960 0.005 0.000 0.203 59 G C 0.002 174.908 174.900 0.011 0.000 0.993 59 G CA 0.209 45.314 45.100 0.007 0.000 0.661 59 G HN 0.313 8.609 8.290 0.011 0.000 0.518 60 N N 0.518 119.228 118.700 0.016 0.000 2.251 60 N HA -0.032 4.718 4.740 0.016 0.000 0.181 60 N C 0.979 176.500 175.510 0.020 0.000 1.019 60 N CA 0.173 53.234 53.050 0.019 0.000 0.862 60 N CB 0.301 38.804 38.487 0.027 0.000 0.992 60 N HN 0.137 8.488 8.380 0.018 0.041 0.429 61 G N 0.005 108.818 108.800 0.022 0.000 2.164 61 G HA2 -0.235 3.759 3.960 0.016 0.000 0.154 61 G HA3 -0.235 3.735 3.960 0.017 0.000 0.154 61 G C -1.899 173.017 174.900 0.027 0.000 1.014 61 G CA -0.099 45.013 45.100 0.020 0.000 0.683 61 G HN -0.416 8.099 8.290 0.025 -0.210 0.500 62 T N -3.856 110.721 114.554 0.039 0.000 2.912 62 T HA 0.690 5.255 4.350 0.044 -0.189 0.299 62 T C -1.327 173.425 174.700 0.087 0.000 1.052 62 T CA -2.683 59.450 62.100 0.055 0.000 0.996 62 T CB 3.007 71.909 68.868 0.056 0.000 1.070 62 T HN -0.917 7.625 8.240 0.040 -0.277 0.465 63 I N 1.713 122.353 120.570 0.116 0.000 2.612 63 I HA 0.039 4.407 4.170 0.166 -0.098 0.295 63 I C -0.717 175.599 176.117 0.332 0.000 1.011 63 I CA -1.352 60.070 61.300 0.203 0.000 1.326 63 I CB 0.406 38.540 38.000 0.225 0.000 1.427 63 I HN -0.183 8.081 8.210 0.090 0.000 0.537 64 D N 2.395 123.009 120.400 0.356 0.000 2.493 64 D HA 0.318 5.329 4.640 0.618 0.000 0.239 64 D C 0.315 176.587 176.300 -0.046 0.000 1.049 64 D CA -1.217 53.008 54.000 0.374 0.000 1.008 64 D CB 3.453 44.353 40.800 0.167 0.000 1.398 64 D HN -0.686 7.932 8.370 0.268 -0.088 0.513 65 F N 1.790 121.115 119.950 -1.041 0.000 2.091 65 F HA -0.165 2.285 4.527 -3.462 0.000 0.299 65 F C -1.030 174.412 175.800 -0.597 0.000 1.103 65 F CA 4.166 61.090 58.000 -1.793 0.000 1.228 65 F CB -1.847 36.505 39.000 -1.081 0.000 0.984 65 F HN 0.691 8.926 8.300 -0.108 0.000 0.477 66 P HA -0.249 3.835 4.420 -0.559 0.000 0.216 66 P C 1.959 179.121 177.300 -0.230 0.000 1.153 66 P CA 2.893 65.767 63.100 -0.378 0.000 0.844 66 P CB -0.621 30.966 31.700 -0.188 0.000 0.787 67 E N -1.946 118.193 120.200 -0.100 0.000 2.209 67 E HA -0.327 3.991 4.350 -0.053 0.000 0.196 67 E C 1.684 178.286 176.600 0.002 0.000 0.993 67 E CA 3.109 59.497 56.400 -0.019 0.000 0.819 67 E CB -0.640 29.104 29.700 0.073 0.000 0.745 67 E HN 0.036 8.280 8.360 -0.076 0.071 0.477 68 F N 0.504 120.333 119.950 -0.202 0.000 2.039 68 F HA -0.311 4.184 4.527 -0.054 0.000 0.294 68 F C 2.234 177.835 175.800 -0.330 0.000 1.130 68 F CA 3.569 61.472 58.000 -0.161 0.000 1.189 68 F CB 0.138 39.086 39.000 -0.088 0.000 0.983 68 F HN -0.308 7.902 8.300 0.075 0.134 0.471 69 L N -1.939 119.103 121.223 -0.301 0.000 2.270 69 L HA -0.348 3.537 4.340 -0.760 0.000 0.217 69 L C 1.562 178.200 176.870 -0.387 0.000 1.107 69 L CA 3.016 57.557 54.840 -0.498 0.000 0.772 69 L CB -1.116 40.662 42.059 -0.469 0.000 0.902 69 L HN -0.490 7.555 8.230 -0.308 0.000 0.439 70 T N -2.846 111.541 114.554 -0.278 0.000 3.040 70 T HA 0.136 4.365 4.350 -0.201 0.000 0.250 70 T C 0.405 174.989 174.700 -0.194 0.000 1.058 70 T CA 1.670 63.647 62.100 -0.205 0.000 0.988 70 T CB 0.594 69.372 68.868 -0.150 0.000 0.993 70 T HN -0.406 7.523 8.240 -0.245 0.164 0.519 71 M N -0.670 118.786 119.600 -0.240 0.000 2.325 71 M HA 0.129 4.514 4.480 -0.157 0.000 0.265 71 M C 1.867 178.026 176.300 -0.234 0.000 1.094 71 M CA 2.897 58.063 55.300 -0.223 0.000 1.161 71 M CB 0.594 33.031 32.600 -0.273 0.000 1.358 71 M HN -0.014 7.952 8.290 -0.282 0.154 0.446 72 M N -1.297 118.113 119.600 -0.317 0.000 2.549 72 M HA -0.197 4.189 4.480 -0.156 0.000 0.260 72 M C 1.272 177.483 176.300 -0.149 0.000 1.076 72 M CA 0.902 56.072 55.300 -0.218 0.000 1.090 72 M CB -1.776 30.663 32.600 -0.269 0.000 1.418 72 M HN -0.440 7.590 8.290 -0.432 0.000 0.486 73 A N -3.888 118.832 122.820 -0.167 0.000 2.252 73 A HA 0.040 4.309 4.320 -0.085 0.000 0.213 73 A C 0.680 178.214 177.584 -0.083 0.000 1.188 73 A CA 0.798 52.767 52.037 -0.112 0.000 0.863 73 A CB -0.059 18.862 19.000 -0.131 0.000 0.893 73 A HN -0.033 7.920 8.150 -0.208 0.072 0.495 74 R N -2.570 117.877 120.500 -0.089 0.000 2.290 74 R HA 0.089 4.396 4.340 -0.055 0.000 0.197 74 R C 1.178 177.448 176.300 -0.050 0.000 0.913 74 R CA 1.000 57.062 56.100 -0.065 0.000 1.040 74 R CB 0.682 30.941 30.300 -0.070 0.000 0.992 74 R HN -0.481 7.559 8.270 -0.113 0.162 0.500 75 K N -2.479 117.890 120.400 -0.052 0.000 2.284 75 K HA 0.046 4.350 4.320 -0.028 0.000 0.198 75 K C 0.918 177.508 176.600 -0.016 0.000 1.048 75 K CA 0.648 56.916 56.287 -0.032 0.000 0.987 75 K CB 0.489 32.968 32.500 -0.035 0.000 0.800 75 K HN -0.598 7.569 8.250 -0.067 0.043 0.486 76 M N -0.189 119.400 119.600 -0.018 0.000 3.700 76 M HA 0.005 4.488 4.480 0.005 0.000 0.190 76 M C -0.247 176.049 176.300 -0.007 0.000 1.422 76 M CA -0.528 54.769 55.300 -0.005 0.000 1.646 76 M CB -3.175 29.423 32.600 -0.004 0.000 1.154 76 M HN -0.046 8.226 8.290 -0.031 0.000 0.506 77 K N -0.035 120.360 120.400 -0.008 0.000 2.363 77 K HA 0.096 4.411 4.320 -0.008 0.000 0.215 77 K C 0.646 177.245 176.600 -0.003 0.000 1.179 77 K CA 0.597 56.879 56.287 -0.008 0.000 0.856 77 K CB 1.274 33.767 32.500 -0.013 0.000 1.371 77 K HN 0.220 8.374 8.250 -0.007 0.092 0.455 78 D N -5.861 114.539 120.400 -0.001 0.000 1.638 78 D HA 0.068 4.711 4.640 0.005 0.000 0.722 78 D C 0.046 176.348 176.300 0.004 0.000 0.662 78 D CA 1.289 55.291 54.000 0.002 0.000 1.220 78 D CB 1.510 42.310 40.800 0.000 0.000 1.303 78 D HN 0.080 8.448 8.370 -0.003 0.000 0.452 79 T N -0.200 114.355 114.554 0.001 0.000 3.252 79 T HA -0.076 4.276 4.350 0.004 0.000 0.250 79 T C -0.873 173.831 174.700 0.007 0.000 1.123 79 T CA 1.876 63.977 62.100 0.003 0.000 1.006 79 T CB -0.421 68.445 68.868 -0.002 0.000 0.992 79 T HN -0.031 8.208 8.240 -0.002 0.000 0.547 80 D N -0.650 119.756 120.400 0.010 0.000 3.443 80 D HA 0.126 4.920 4.640 0.024 -0.139 0.243 80 D C -1.495 174.819 176.300 0.024 0.000 1.446 80 D CA 0.290 54.301 54.000 0.018 0.000 0.880 80 D CB 0.729 41.535 40.800 0.010 0.000 1.470 80 D HN -0.078 8.191 8.370 0.009 0.107 0.658 81 S N -1.150 114.567 115.700 0.028 0.000 3.039 81 S HA 0.265 4.924 4.470 0.033 -0.169 0.251 81 S C 0.446 175.073 174.600 0.045 0.000 1.064 81 S CA 0.439 58.658 58.200 0.032 0.000 0.822 81 S CB 2.134 65.347 63.200 0.021 0.000 0.802 81 S HN 0.003 8.329 8.310 0.027 0.000 0.519 82 E N 1.031 121.257 120.200 0.044 0.000 2.452 82 E HA 0.002 4.388 4.350 0.059 0.000 0.197 82 E C 0.763 177.406 176.600 0.072 0.000 1.022 82 E CA 1.177 57.611 56.400 0.056 0.000 0.890 82 E CB 0.573 30.300 29.700 0.045 0.000 0.918 82 E HN 0.419 8.801 8.360 0.036 0.000 0.496 83 E N -1.298 118.939 120.200 0.061 0.000 2.299 83 E HA -0.279 4.112 4.350 0.068 0.000 0.193 83 E C 1.328 177.977 176.600 0.081 0.000 0.998 83 E CA 2.488 58.927 56.400 0.064 0.000 0.851 83 E CB -0.716 29.010 29.700 0.043 0.000 0.795 83 E HN 0.475 8.826 8.360 0.050 0.039 0.492 84 E N -1.486 118.766 120.200 0.086 0.000 2.208 84 E HA -0.185 4.422 4.350 0.094 -0.201 0.193 84 E C 1.579 178.278 176.600 0.165 0.000 0.988 84 E CA 2.234 58.699 56.400 0.107 0.000 0.828 84 E CB -0.572 29.184 29.700 0.093 0.000 0.763 84 E HN 0.253 8.627 8.360 0.075 0.032 0.478 85 I N -0.056 120.624 120.570 0.183 0.000 2.286 85 I HA -0.337 4.094 4.170 0.435 0.000 0.245 85 I C 1.527 177.782 176.117 0.230 0.000 1.104 85 I CA 3.567 65.047 61.300 0.300 0.000 1.397 85 I CB -0.167 37.978 38.000 0.241 0.000 1.072 85 I HN -0.427 7.845 8.210 0.142 0.023 0.417 86 R N -0.657 119.943 120.500 0.166 0.000 2.120 86 R HA -0.372 4.088 4.340 0.199 0.000 0.234 86 R C 2.120 178.516 176.300 0.160 0.000 1.123 86 R CA 3.252 59.453 56.100 0.168 0.000 0.975 86 R CB -0.664 29.716 30.300 0.133 0.000 0.866 86 R HN -0.528 7.833 8.270 0.151 0.000 0.446 87 E N -0.753 119.526 120.200 0.132 0.000 2.016 87 E HA -0.278 4.119 4.350 0.079 0.000 0.190 87 E C 2.053 178.709 176.600 0.094 0.000 0.985 87 E CA 2.907 59.366 56.400 0.098 0.000 0.802 87 E CB -0.303 29.448 29.700 0.085 0.000 0.762 87 E HN -0.693 7.639 8.360 0.132 0.107 0.448 88 A N -0.593 122.323 122.820 0.160 0.000 1.958 88 A HA -0.284 4.073 4.320 0.062 0.000 0.221 88 A C 2.000 179.661 177.584 0.128 0.000 1.178 88 A CA 2.921 55.080 52.037 0.203 0.000 0.642 88 A CB -0.733 18.584 19.000 0.527 0.000 0.816 88 A HN -0.405 7.863 8.150 0.197 0.000 0.453 89 F N -0.179 119.640 119.950 -0.218 0.000 2.051 89 F HA -0.430 3.770 4.527 -0.545 0.000 0.296 89 F C 1.283 177.024 175.800 -0.098 0.000 1.122 89 F CA 3.404 61.157 58.000 -0.412 0.000 1.201 89 F CB 0.225 38.908 39.000 -0.529 0.000 0.978 89 F HN -0.168 8.100 8.300 0.112 0.100 0.472 90 R N -0.935 119.609 120.500 0.072 0.000 2.134 90 R HA -0.490 3.860 4.340 0.018 0.000 0.248 90 R C 2.092 178.316 176.300 -0.126 0.000 1.143 90 R CA 3.071 59.166 56.100 -0.009 0.000 0.957 90 R CB -0.696 29.621 30.300 0.029 0.000 0.867 90 R HN -0.365 8.018 8.270 0.188 0.000 0.441 91 V N -2.001 117.796 119.914 -0.195 0.000 2.282 91 V HA -0.456 3.547 4.120 -0.195 0.000 0.249 91 V C 2.092 177.973 176.094 -0.355 0.000 1.057 91 V CA 4.034 66.144 62.300 -0.316 0.000 1.032 91 V CB -0.350 31.172 31.823 -0.503 0.000 0.645 91 V HN -0.392 7.707 8.190 -0.154 -0.000 0.447 92 F N -2.749 117.113 119.950 -0.147 0.000 2.146 92 F HA -0.246 4.237 4.527 -0.072 0.000 0.298 92 F C 1.580 177.230 175.800 -0.251 0.000 1.096 92 F CA 1.677 59.569 58.000 -0.180 0.000 1.275 92 F CB 0.034 38.886 39.000 -0.248 0.000 1.008 92 F HN -0.661 7.261 8.300 -0.498 0.079 0.480 93 D N -1.989 118.282 120.400 -0.215 0.000 2.896 93 D HA 0.205 5.018 4.640 -0.122 -0.247 0.240 93 D C 0.618 176.859 176.300 -0.097 0.000 1.193 93 D CA -2.145 51.743 54.000 -0.187 0.000 0.983 93 D CB -1.657 38.951 40.800 -0.320 0.000 1.074 93 D HN 0.138 8.192 8.370 -0.340 0.111 0.496 94 K N 2.259 122.606 120.400 -0.087 0.000 2.044 94 K HA -0.378 3.896 4.320 -0.077 0.000 0.210 94 K C 1.038 177.604 176.600 -0.057 0.000 1.049 94 K CA 2.697 58.934 56.287 -0.083 0.000 0.927 94 K CB 0.005 32.429 32.500 -0.127 0.000 0.713 94 K HN -0.525 7.648 8.250 -0.083 0.027 0.443 95 D N -5.749 114.622 120.400 -0.048 0.000 2.219 95 D HA -0.167 4.456 4.640 -0.030 0.000 0.205 95 D C 1.139 177.437 176.300 -0.004 0.000 0.970 95 D CA 0.245 54.230 54.000 -0.025 0.000 0.851 95 D CB -0.164 40.627 40.800 -0.015 0.000 0.943 95 D HN -0.655 7.838 8.370 -0.054 -0.156 0.488 96 G N -0.022 108.779 108.800 0.003 0.000 2.324 96 G HA2 -0.352 3.888 3.960 0.048 0.000 0.292 96 G HA3 -0.352 3.622 3.960 0.023 0.000 0.292 96 G C 0.365 175.295 174.900 0.049 0.000 1.079 96 G CA 0.684 45.803 45.100 0.031 0.000 1.026 96 G HN -0.349 7.877 8.290 -0.014 0.055 0.506 97 N N 0.361 119.103 118.700 0.069 0.000 2.356 97 N HA -0.057 4.724 4.740 0.068 0.000 0.178 97 N C 0.942 176.537 175.510 0.142 0.000 1.075 97 N CA -0.168 52.937 53.050 0.092 0.000 0.889 97 N CB 1.121 39.664 38.487 0.092 0.000 0.999 97 N HN -0.304 8.597 8.380 0.064 -0.482 0.464 98 G N -0.480 108.422 108.800 0.169 0.000 2.141 98 G HA2 -0.332 3.727 3.960 0.165 0.000 0.164 98 G HA3 -0.332 3.719 3.960 0.152 0.000 0.164 98 G C -2.020 172.979 174.900 0.166 0.000 1.009 98 G CA -0.123 45.080 45.100 0.171 0.000 0.677 98 G HN -0.437 8.191 8.290 0.155 -0.246 0.508 99 Y N -2.823 117.573 120.300 0.159 0.000 2.662 99 Y HA 0.284 5.100 4.550 0.217 -0.135 0.334 99 Y C -2.361 173.554 175.900 0.025 0.000 1.185 99 Y CA 0.169 58.349 58.100 0.132 0.000 1.074 99 Y CB 4.025 42.539 38.460 0.090 0.000 1.330 99 Y HN -0.462 8.324 8.280 0.227 -0.370 0.458 100 I N -1.099 119.610 120.570 0.232 0.000 2.603 100 I HA 0.487 4.866 4.170 0.029 -0.192 0.300 100 I C -1.189 174.994 176.117 0.109 0.000 1.017 100 I CA -1.785 59.561 61.300 0.077 0.000 1.098 100 I CB 4.268 42.253 38.000 -0.024 0.000 1.279 100 I HN 0.832 9.150 8.210 0.366 0.111 0.437 101 S N 2.202 117.944 115.700 0.070 0.000 2.542 101 S HA 0.484 4.987 4.470 0.056 0.000 0.293 101 S C 0.566 175.196 174.600 0.051 0.000 1.089 101 S CA -3.004 55.230 58.200 0.055 0.000 0.961 101 S CB 2.525 65.749 63.200 0.041 0.000 1.062 101 S HN -0.159 8.359 8.310 0.061 -0.172 0.483 102 A N 6.758 129.602 122.820 0.040 0.000 2.054 102 A HA -0.356 3.988 4.320 0.039 0.000 0.223 102 A C 0.892 178.511 177.584 0.059 0.000 1.169 102 A CA 2.997 55.059 52.037 0.042 0.000 0.655 102 A CB -0.396 18.621 19.000 0.029 0.000 0.812 102 A HN 0.865 9.035 8.150 0.033 0.000 0.462 103 A N -2.357 120.496 122.820 0.055 0.000 1.841 103 A HA -0.309 4.052 4.320 0.068 0.000 0.214 103 A C 2.106 179.749 177.584 0.098 0.000 1.195 103 A CA 2.912 54.988 52.037 0.066 0.000 0.611 103 A CB -0.729 18.298 19.000 0.045 0.000 0.835 103 A HN -0.347 7.792 8.150 0.044 0.038 0.443 104 E N -0.223 120.028 120.200 0.084 0.000 2.130 104 E HA -0.392 3.998 4.350 0.066 0.000 0.196 104 E C 2.541 179.261 176.600 0.200 0.000 0.998 104 E CA 3.088 59.551 56.400 0.105 0.000 0.806 104 E CB -0.332 29.413 29.700 0.076 0.000 0.738 104 E HN -0.512 7.886 8.360 0.063 0.000 0.459 105 L N -1.274 120.069 121.223 0.200 0.000 2.093 105 L HA -0.293 4.318 4.340 0.453 0.000 0.208 105 L C 1.665 178.651 176.870 0.193 0.000 1.085 105 L CA 2.823 57.819 54.840 0.260 0.000 0.755 105 L CB -0.100 42.043 42.059 0.141 0.000 0.904 105 L HN -0.212 8.091 8.230 0.141 0.011 0.435 106 R N -1.300 119.283 120.500 0.138 0.000 2.120 106 R HA -0.461 3.925 4.340 0.076 0.000 0.234 106 R C 1.974 178.335 176.300 0.102 0.000 1.123 106 R CA 3.668 59.827 56.100 0.098 0.000 0.975 106 R CB -0.200 30.147 30.300 0.078 0.000 0.866 106 R HN 0.074 8.227 8.270 0.124 0.192 0.446 107 H N -0.276 118.821 119.070 0.045 0.000 2.299 107 H HA -0.250 4.316 4.556 0.016 0.000 0.302 107 H C 2.401 177.739 175.328 0.017 0.000 1.078 107 H CA 4.080 60.142 56.048 0.024 0.000 1.323 107 H CB 0.130 29.904 29.762 0.019 0.000 1.381 107 H HN -0.223 8.101 8.280 0.248 0.105 0.498 108 V N -0.399 119.622 119.914 0.179 0.000 2.392 108 V HA -0.550 3.598 4.120 0.046 0.000 0.249 108 V C 1.708 177.818 176.094 0.027 0.000 1.059 108 V CA 4.175 66.517 62.300 0.069 0.000 1.051 108 V CB -0.319 31.535 31.823 0.052 0.000 0.658 108 V HN -0.437 7.904 8.190 0.252 0.000 0.455 109 M N -0.525 119.110 119.600 0.059 0.000 2.115 109 M HA -0.444 4.065 4.480 0.048 0.000 0.258 109 M C 2.259 178.542 176.300 -0.027 0.000 1.071 109 M CA 4.173 59.491 55.300 0.030 0.000 1.100 109 M CB -0.386 32.239 32.600 0.041 0.000 1.292 109 M HN 0.058 8.321 8.290 0.103 0.089 0.415 110 T N -1.718 112.799 114.554 -0.062 0.000 2.977 110 T HA -0.246 4.063 4.350 -0.069 0.000 0.271 110 T C 1.250 175.881 174.700 -0.114 0.000 1.105 110 T CA 2.762 64.807 62.100 -0.092 0.000 1.116 110 T CB -0.832 67.964 68.868 -0.120 0.000 0.878 110 T HN -0.552 7.653 8.240 -0.059 0.000 0.509 111 N N -0.496 118.131 118.700 -0.123 0.000 2.457 111 N HA -0.086 4.584 4.740 -0.116 0.000 0.180 111 N C 0.209 175.672 175.510 -0.078 0.000 1.050 111 N CA 1.856 54.843 53.050 -0.105 0.000 0.906 111 N CB 0.236 38.673 38.487 -0.083 0.000 0.968 111 N HN -0.838 7.293 8.380 -0.112 0.182 0.445 112 L N -4.808 116.371 121.223 -0.074 0.000 2.537 112 L HA -0.001 4.266 4.340 -0.123 0.000 0.224 112 L C -0.479 176.328 176.870 -0.105 0.000 1.065 112 L CA 0.307 55.090 54.840 -0.095 0.000 0.860 112 L CB 1.586 43.607 42.059 -0.063 0.000 1.086 112 L HN -0.438 7.595 8.230 -0.062 0.159 0.482 113 G N -3.557 105.197 108.800 -0.077 0.000 3.714 113 G HA2 -0.202 3.714 3.960 -0.074 0.000 0.146 113 G HA3 -0.202 3.710 3.960 -0.081 0.000 0.146 113 G C -2.621 172.249 174.900 -0.050 0.000 2.286 113 G CA -0.083 44.974 45.100 -0.072 0.000 1.218 113 G HN -0.536 7.715 8.290 -0.066 0.000 0.362 114 E N 1.642 121.819 120.200 -0.037 0.000 2.383 114 E HA 0.002 4.337 4.350 -0.025 0.000 0.264 114 E C -1.250 175.342 176.600 -0.014 0.000 1.050 114 E CA 0.009 56.395 56.400 -0.022 0.000 0.896 114 E CB 0.722 30.414 29.700 -0.014 0.000 0.982 114 E HN -0.179 8.158 8.360 -0.039 0.000 0.424 115 K N 4.326 124.719 120.400 -0.011 0.000 2.687 115 K HA 0.219 4.541 4.320 0.003 0.000 0.197 115 K C -1.269 175.333 176.600 0.003 0.000 1.049 115 K CA -1.101 55.184 56.287 -0.004 0.000 1.030 115 K CB -0.550 31.942 32.500 -0.014 0.000 1.261 115 K HN 0.334 8.576 8.250 -0.013 0.000 0.565 116 L N 2.327 123.556 121.223 0.011 0.000 2.640 116 L HA -0.319 4.023 4.340 0.005 0.000 0.300 116 L C 1.193 178.068 176.870 0.008 0.000 1.259 116 L CA 1.537 56.383 54.840 0.010 0.000 0.879 116 L CB -0.164 41.904 42.059 0.016 0.000 1.125 116 L HN 0.199 8.440 8.230 0.017 0.000 0.507 117 T N 4.666 119.223 114.554 0.004 0.000 3.783 117 T HA -0.172 4.180 4.350 0.003 0.000 0.438 117 T C 0.604 175.309 174.700 0.007 0.000 1.119 117 T CA 0.523 62.625 62.100 0.004 0.000 1.099 117 T CB 0.300 69.169 68.868 0.001 0.000 1.429 117 T HN -0.128 8.262 8.240 0.002 -0.148 0.503 118 D N -0.401 120.003 120.400 0.006 0.000 2.584 118 D HA -0.070 4.577 4.640 0.011 0.000 0.254 118 D C 1.906 178.210 176.300 0.006 0.000 1.085 118 D CA 3.420 57.425 54.000 0.008 0.000 0.971 118 D CB 0.310 41.114 40.800 0.007 0.000 1.103 118 D HN 0.064 8.437 8.370 0.004 0.000 0.453 119 E N -0.325 119.877 120.200 0.003 0.000 2.108 119 E HA -0.466 3.886 4.350 0.002 0.000 0.203 119 E C 2.271 178.871 176.600 0.001 0.000 1.022 119 E CA 4.005 60.406 56.400 0.002 0.000 0.823 119 E CB -0.756 28.944 29.700 0.000 0.000 0.744 119 E HN 0.327 8.689 8.360 0.003 0.000 0.456 120 E N -2.314 117.887 120.200 0.001 0.000 2.038 120 E HA -0.280 4.172 4.350 -0.003 -0.105 0.195 120 E C 2.494 179.093 176.600 -0.000 0.000 1.000 120 E CA 3.210 59.609 56.400 -0.001 0.000 0.803 120 E CB -0.268 29.432 29.700 -0.001 0.000 0.750 120 E HN 0.272 8.633 8.360 0.001 -0.001 0.448 121 V N -0.112 119.805 119.914 0.005 0.000 2.392 121 V HA -0.425 3.699 4.120 0.006 0.000 0.249 121 V C 1.982 178.079 176.094 0.005 0.000 1.059 121 V CA 4.301 66.606 62.300 0.008 0.000 1.051 121 V CB -0.259 31.575 31.823 0.018 0.000 0.658 121 V HN -0.595 7.599 8.190 0.006 0.000 0.455 122 D N -0.060 120.344 120.400 0.006 0.000 2.117 122 D HA -0.315 4.329 4.640 0.007 0.000 0.198 122 D C 2.137 178.438 176.300 0.001 0.000 0.982 122 D CA 3.650 57.653 54.000 0.005 0.000 0.828 122 D CB 0.094 40.897 40.800 0.004 0.000 0.967 122 D HN 0.446 8.622 8.370 0.006 0.197 0.464 123 E N -0.121 120.078 120.200 -0.002 0.000 2.107 123 E HA -0.314 4.034 4.350 -0.003 0.000 0.191 123 E C 2.319 178.913 176.600 -0.010 0.000 0.982 123 E CA 2.623 59.020 56.400 -0.005 0.000 0.809 123 E CB 0.060 29.757 29.700 -0.006 0.000 0.756 123 E HN 0.109 8.288 8.360 -0.001 0.180 0.459 124 M N 0.774 120.366 119.600 -0.013 0.000 2.149 124 M HA -0.373 4.090 4.480 -0.029 0.000 0.261 124 M C 2.066 178.349 176.300 -0.029 0.000 1.064 124 M CA 4.022 59.307 55.300 -0.025 0.000 1.102 124 M CB 0.138 32.723 32.600 -0.025 0.000 1.369 124 M HN 0.505 8.676 8.290 -0.009 0.114 0.408 125 I N -3.220 117.340 120.570 -0.016 0.000 2.584 125 I HA -0.255 3.904 4.170 -0.018 0.000 0.255 125 I C 1.750 177.870 176.117 0.006 0.000 1.145 125 I CA 1.472 62.768 61.300 -0.006 0.000 1.462 125 I CB -1.528 36.476 38.000 0.007 0.000 1.102 125 I HN -0.478 7.716 8.210 -0.009 0.011 0.433 126 R N 0.748 121.250 120.500 0.003 0.000 2.092 126 R HA -0.265 4.248 4.340 0.014 -0.165 0.231 126 R C 1.642 177.944 176.300 0.003 0.000 1.119 126 R CA 3.071 59.175 56.100 0.007 0.000 0.970 126 R CB -0.216 30.086 30.300 0.003 0.000 0.864 126 R HN -0.346 7.830 8.270 -0.001 0.093 0.440 127 E N -2.337 117.859 120.200 -0.006 0.000 2.150 127 E HA -0.174 4.172 4.350 -0.008 0.000 0.193 127 E C 0.673 177.265 176.600 -0.013 0.000 0.985 127 E CA 2.236 58.629 56.400 -0.012 0.000 0.814 127 E CB 0.225 29.912 29.700 -0.021 0.000 0.752 127 E HN -0.228 8.126 8.360 -0.010 0.000 0.466 128 A N -2.466 120.346 122.820 -0.014 0.000 2.021 128 A HA -0.063 4.241 4.320 -0.027 0.000 0.216 128 A C 0.255 177.851 177.584 0.019 0.000 1.163 128 A CA 1.049 53.078 52.037 -0.013 0.000 0.676 128 A CB 0.673 19.656 19.000 -0.028 0.000 0.818 128 A HN -0.747 7.278 8.150 -0.014 0.117 0.453 129 D N 0.981 121.401 120.400 0.034 0.000 2.606 129 D HA -0.118 4.771 4.640 0.094 -0.193 0.234 129 D C 1.226 177.554 176.300 0.046 0.000 1.140 129 D CA 0.556 54.592 54.000 0.061 0.000 1.182 129 D CB -2.381 38.452 40.800 0.055 0.000 1.130 129 D HN -0.311 7.981 8.370 0.025 0.092 0.485 130 I N 1.721 122.316 120.570 0.041 0.000 2.530 130 I HA -0.397 3.784 4.170 0.019 0.000 0.257 130 I C 0.434 176.573 176.117 0.038 0.000 1.179 130 I CA 2.972 64.290 61.300 0.029 0.000 1.440 130 I CB 0.066 38.080 38.000 0.022 0.000 1.087 130 I HN 0.470 8.796 8.210 0.043 -0.091 0.440 131 D N -3.634 116.801 120.400 0.058 0.000 2.366 131 D HA -0.043 4.625 4.640 0.046 0.000 0.205 131 D C 1.013 177.342 176.300 0.049 0.000 1.022 131 D CA -0.405 53.630 54.000 0.059 0.000 0.868 131 D CB -0.124 40.729 40.800 0.089 0.000 0.953 131 D HN -0.282 8.088 8.370 0.074 0.045 0.514 132 G N 1.130 109.960 108.800 0.049 0.000 2.417 132 G HA2 -0.306 3.671 3.960 0.029 0.000 0.291 132 G HA3 -0.306 3.667 3.960 0.023 0.000 0.291 132 G C -0.167 174.748 174.900 0.024 0.000 1.094 132 G CA 0.844 45.963 45.100 0.031 0.000 1.146 132 G HN -0.381 7.807 8.290 0.058 0.137 0.519 133 D N -0.392 120.027 120.400 0.031 0.000 2.433 133 D HA 0.055 4.678 4.640 -0.029 0.000 0.211 133 D C 1.306 177.574 176.300 -0.053 0.000 1.114 133 D CA -0.835 53.153 54.000 -0.021 0.000 0.837 133 D CB 0.428 41.216 40.800 -0.021 0.000 0.984 133 D HN -0.541 7.948 8.370 0.060 -0.083 0.505 134 G N -1.834 106.959 108.800 -0.013 0.000 2.176 134 G HA2 -0.433 3.525 3.960 -0.003 0.000 0.253 134 G HA3 -0.433 3.506 3.960 -0.036 0.000 0.253 134 G C -1.101 173.798 174.900 -0.002 0.000 0.979 134 G CA 0.078 45.169 45.100 -0.016 0.000 0.641 134 G HN 0.385 8.626 8.290 0.011 0.056 0.530 135 Q N -3.141 116.677 119.800 0.029 0.000 2.590 135 Q HA 0.240 4.634 4.340 0.090 0.000 0.295 135 Q C -2.188 173.977 176.000 0.275 0.000 0.973 135 Q CA -1.204 54.668 55.803 0.115 0.000 0.768 135 Q CB 5.069 33.841 28.738 0.056 0.000 1.479 135 Q HN -0.193 8.357 8.270 0.033 -0.260 0.419 136 V N -0.786 119.304 119.914 0.294 0.000 2.539 136 V HA 0.171 4.673 4.120 0.237 -0.239 0.292 136 V C -0.669 175.586 176.094 0.268 0.000 1.045 136 V CA -2.210 60.247 62.300 0.263 0.000 0.945 136 V CB 1.088 32.999 31.823 0.147 0.000 0.993 136 V HN -0.106 8.223 8.190 0.232 0.000 0.464 137 N N 3.408 122.153 118.700 0.075 0.000 2.813 137 N HA 0.143 4.531 4.740 -0.587 0.000 0.320 137 N C 0.148 175.745 175.510 0.145 0.000 1.315 137 N CA -1.909 50.964 53.050 -0.294 0.000 0.871 137 N CB 2.582 40.707 38.487 -0.603 0.000 1.241 137 N HN 0.058 8.699 8.380 0.132 -0.182 0.602 138 Y N 2.239 122.456 120.300 -0.139 0.000 2.133 138 Y HA -0.351 3.647 4.550 -0.920 0.000 0.287 138 Y C 1.024 176.815 175.900 -0.182 0.000 1.134 138 Y CA 4.351 62.178 58.100 -0.455 0.000 1.133 138 Y CB 0.316 38.414 38.460 -0.604 0.000 0.987 138 Y HN 0.581 8.846 8.280 -0.024 0.000 0.502 139 E N -1.124 119.039 120.200 -0.062 0.000 2.065 139 E HA -0.506 3.780 4.350 -0.106 0.000 0.201 139 E C 2.057 178.600 176.600 -0.094 0.000 1.016 139 E CA 3.985 60.337 56.400 -0.081 0.000 0.818 139 E CB -0.777 28.923 29.700 0.001 0.000 0.749 139 E HN 0.373 8.762 8.360 0.050 0.000 0.453 140 E N -1.215 118.971 120.200 -0.023 0.000 2.023 140 E HA -0.362 3.977 4.350 -0.018 0.000 0.196 140 E C 2.243 178.839 176.600 -0.008 0.000 1.003 140 E CA 2.921 59.321 56.400 -0.000 0.000 0.809 140 E CB -0.480 29.251 29.700 0.051 0.000 0.755 140 E HN 0.171 8.530 8.360 -0.002 0.000 0.449 141 F N -2.411 117.478 119.950 -0.102 0.000 2.225 141 F HA -0.333 4.169 4.527 -0.042 0.000 0.302 141 F C 0.460 176.141 175.800 -0.197 0.000 1.068 141 F CA 2.900 60.848 58.000 -0.086 0.000 1.327 141 F CB 0.206 39.255 39.000 0.082 0.000 1.043 141 F HN -0.523 7.920 8.300 0.238 0.000 0.506 142 V N -2.420 117.431 119.914 -0.105 0.000 2.521 142 V HA -0.263 3.805 4.120 -0.088 0.000 0.239 142 V C 1.569 177.593 176.094 -0.116 0.000 1.053 142 V CA 2.686 64.891 62.300 -0.159 0.000 1.073 142 V CB 0.624 32.238 31.823 -0.348 0.000 0.746 142 V HN -0.748 7.174 8.190 -0.164 0.169 0.476 143 Q N 1.491 121.230 119.800 -0.103 0.000 2.325 143 Q HA -0.294 4.013 4.340 -0.055 0.000 0.211 143 Q C 2.491 178.449 176.000 -0.070 0.000 0.988 143 Q CA 2.921 58.684 55.803 -0.067 0.000 0.887 143 Q CB -0.255 28.454 28.738 -0.048 0.000 0.915 143 Q HN 0.734 8.808 8.270 -0.118 0.125 0.440 144 M N -3.104 116.438 119.600 -0.097 0.000 2.447 144 M HA -0.066 4.365 4.480 -0.082 0.000 0.264 144 M C 1.325 177.561 176.300 -0.107 0.000 1.095 144 M CA 1.523 56.758 55.300 -0.107 0.000 1.125 144 M CB -0.063 32.444 32.600 -0.155 0.000 1.389 144 M HN -0.245 7.927 8.290 -0.112 0.050 0.459 145 M N -2.605 116.930 119.600 -0.109 0.000 2.414 145 M HA 0.041 4.475 4.480 -0.077 0.000 0.251 145 M C 1.023 177.296 176.300 -0.045 0.000 1.116 145 M CA 1.867 57.120 55.300 -0.078 0.000 1.056 145 M CB 1.365 33.919 32.600 -0.077 0.000 1.388 145 M HN 0.279 8.329 8.290 -0.117 0.170 0.487 146 T N -1.725 112.802 114.554 -0.046 0.000 3.010 146 T HA -0.030 4.308 4.350 -0.020 0.000 0.252 146 T C 1.254 175.939 174.700 -0.025 0.000 1.047 146 T CA 1.397 63.480 62.100 -0.029 0.000 1.140 146 T CB 0.410 69.259 68.868 -0.031 0.000 0.885 146 T HN -0.179 7.985 8.240 -0.059 0.041 0.464 147 A N 2.230 125.032 122.820 -0.030 0.000 2.958 147 A HA -0.051 4.258 4.320 -0.018 0.000 0.247 147 A C -0.384 177.187 177.584 -0.023 0.000 1.679 147 A CA -0.719 51.304 52.037 -0.024 0.000 1.345 147 A CB -1.549 17.435 19.000 -0.026 0.000 1.013 147 A HN -0.683 7.444 8.150 -0.039 0.000 0.641 148 K N 0.000 120.388 120.400 -0.019 0.000 2.780 148 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 148 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 148 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 148 K HN 0.000 8.146 8.250 -0.017 0.093 0.543