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 1k8h_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKSDKIIPIA ENKEAKAKYD ILETYEAGIV LKGSEVKSLR EKGTVSFKDS DATA SEQUENCE FVRIENGEAW LYNLYIAPYK HATIENHDPL RKRKLLLHKR EIMRLYGKVQ DATA SEQUENCE EKGYTIIPLK LYWKNNKVKV LIALAKGKKL YDR 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 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.910 174.900 0.017 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 K N 2.490 122.900 120.400 0.015 0.000 2.157 2 K HA 0.116 4.446 4.320 0.017 0.000 0.207 2 K C 0.926 177.537 176.600 0.018 0.000 1.030 2 K CA 0.095 56.392 56.287 0.016 0.000 0.965 2 K CB 0.365 32.872 32.500 0.012 0.000 0.877 2 K HN 0.248 8.505 8.250 0.013 0.000 0.460 3 S N 0.464 116.174 115.700 0.017 0.000 2.596 3 S HA -0.002 4.479 4.470 0.018 0.000 0.262 3 S C -0.592 174.023 174.600 0.026 0.000 1.218 3 S CA -0.293 57.919 58.200 0.019 0.000 0.998 3 S CB 0.649 63.859 63.200 0.016 0.000 1.060 3 S HN -0.429 7.889 8.310 0.015 0.000 0.552 4 D N -1.196 119.221 120.400 0.028 0.000 9.143 4 D HA -0.097 4.565 4.640 0.036 0.000 0.348 4 D C -1.372 174.955 176.300 0.044 0.000 2.867 4 D CA 1.143 55.165 54.000 0.037 0.000 2.085 4 D CB 0.443 41.269 40.800 0.044 0.000 1.165 4 D HN -0.017 8.367 8.370 0.024 0.000 1.153 5 K N -2.294 118.141 120.400 0.058 0.000 2.788 5 K HA 0.036 4.393 4.320 0.061 0.000 0.190 5 K C -1.590 175.071 176.600 0.101 0.000 1.143 5 K CA -0.141 56.184 56.287 0.064 0.000 1.099 5 K CB -0.204 32.322 32.500 0.042 0.000 0.767 5 K HN 0.174 8.462 8.250 0.064 0.000 0.466 6 I N -1.804 118.842 120.570 0.127 0.000 2.396 6 I HA 0.053 4.360 4.170 0.228 0.000 0.292 6 I C -1.630 174.618 176.117 0.219 0.000 0.999 6 I CA -0.372 61.050 61.300 0.202 0.000 1.310 6 I CB 1.011 39.148 38.000 0.229 0.000 1.404 6 I HN -0.785 7.487 8.210 0.104 0.000 0.496 7 I N 4.969 125.733 120.570 0.323 0.000 2.362 7 I HA 0.479 4.759 4.170 0.184 0.000 0.289 7 I C -2.436 173.795 176.117 0.190 0.000 0.994 7 I CA -3.710 57.753 61.300 0.273 0.000 1.158 7 I CB 1.604 39.853 38.000 0.415 0.000 1.315 7 I HN 0.011 8.483 8.210 0.437 0.000 0.451 8 P HA 0.230 4.695 4.420 0.075 0.000 0.284 8 P C -1.643 175.624 177.300 -0.055 0.000 1.253 8 P CA -0.690 62.413 63.100 0.005 0.000 0.800 8 P CB 1.112 32.769 31.700 -0.071 0.000 0.961 9 I N -2.183 118.338 120.570 -0.082 0.000 3.174 9 I HA 0.136 4.242 4.170 -0.107 0.000 0.313 9 I C -1.154 174.911 176.117 -0.087 0.000 1.155 9 I CA -1.652 59.563 61.300 -0.141 0.000 0.977 9 I CB 3.701 41.498 38.000 -0.340 0.000 1.248 9 I HN -0.270 7.939 8.210 -0.003 0.000 0.453 10 A N -0.078 122.695 122.820 -0.077 0.000 6.604 10 A HA -0.233 4.061 4.320 -0.045 0.000 0.340 10 A C -1.217 176.311 177.584 -0.092 0.000 1.906 10 A CA 1.130 53.128 52.037 -0.066 0.000 0.916 10 A CB -0.191 18.772 19.000 -0.061 0.000 1.625 10 A HN 0.353 8.459 8.150 -0.074 0.000 0.443 11 E N -1.660 118.458 120.200 -0.137 0.000 2.393 11 E HA 0.044 4.313 4.350 -0.135 0.000 0.282 11 E C -2.900 173.561 176.600 -0.233 0.000 1.096 11 E CA -0.832 55.461 56.400 -0.179 0.000 0.866 11 E CB 2.462 32.038 29.700 -0.206 0.000 1.232 11 E HN 0.239 8.517 8.360 -0.136 0.000 0.431 12 N N 0.323 118.907 118.700 -0.194 0.000 3.179 12 N HA 0.156 4.748 4.740 -0.246 0.000 0.250 12 N C -1.281 174.144 175.510 -0.141 0.000 1.507 12 N CA -0.158 52.776 53.050 -0.192 0.000 0.883 12 N CB 2.532 40.915 38.487 -0.173 0.000 1.435 12 N HN 0.046 8.331 8.380 -0.158 0.000 0.532 13 K N -1.659 118.670 120.400 -0.119 0.000 1.480 13 K HA -0.072 4.210 4.320 -0.064 0.000 0.089 13 K C 0.578 177.150 176.600 -0.046 0.000 2.329 13 K CA 1.672 57.914 56.287 -0.075 0.000 1.050 13 K CB 0.554 33.012 32.500 -0.071 0.000 2.578 13 K HN 0.239 8.410 8.250 -0.132 0.000 0.366 14 E N 0.270 120.439 120.200 -0.051 0.000 2.086 14 E HA -0.325 4.031 4.350 0.011 0.000 0.200 14 E C 1.031 177.663 176.600 0.054 0.000 1.012 14 E CA 2.810 59.209 56.400 -0.001 0.000 0.812 14 E CB -0.435 29.261 29.700 -0.006 0.000 0.743 14 E HN 0.298 8.608 8.360 -0.083 0.000 0.453 15 A N -1.566 121.241 122.820 -0.020 0.000 1.884 15 A HA -0.378 3.936 4.320 -0.010 0.000 0.219 15 A C 1.961 179.622 177.584 0.129 0.000 1.197 15 A CA 3.300 55.318 52.037 -0.032 0.000 0.637 15 A CB -0.856 17.997 19.000 -0.245 0.000 0.827 15 A HN -0.057 8.039 8.150 -0.091 0.000 0.450 16 K N -1.266 119.160 120.400 0.043 0.000 2.059 16 K HA -0.361 4.093 4.320 0.063 -0.096 0.212 16 K C 2.013 178.657 176.600 0.074 0.000 1.050 16 K CA 3.127 59.446 56.287 0.054 0.000 0.927 16 K CB -0.200 32.309 32.500 0.016 0.000 0.714 16 K HN -0.510 7.735 8.250 -0.008 0.000 0.447 17 A N -1.844 121.013 122.820 0.060 0.000 1.828 17 A HA -0.299 4.031 4.320 0.017 0.000 0.215 17 A C 1.930 179.528 177.584 0.024 0.000 1.203 17 A CA 2.816 54.873 52.037 0.034 0.000 0.614 17 A CB -0.611 18.400 19.000 0.018 0.000 0.844 17 A HN -0.800 7.380 8.150 0.050 0.000 0.445 18 K N -4.669 115.761 120.400 0.051 0.000 2.442 18 K HA -0.198 4.017 4.320 -0.175 0.000 0.198 18 K C 0.066 176.414 176.600 -0.420 0.000 1.042 18 K CA 1.817 58.013 56.287 -0.151 0.000 0.958 18 K CB 0.627 33.051 32.500 -0.127 0.000 0.766 18 K HN -0.587 7.733 8.250 0.117 0.000 0.474 19 Y N -3.757 116.517 120.300 -0.044 0.000 2.386 19 Y HA 0.312 4.948 4.550 -0.074 -0.131 0.334 19 Y C -1.621 174.254 175.900 -0.043 0.000 1.002 19 Y CA -2.135 55.926 58.100 -0.063 0.000 1.068 19 Y CB 2.000 40.410 38.460 -0.084 0.000 1.203 19 Y HN -0.210 8.003 8.280 0.281 0.236 0.443 20 D N 1.520 121.966 120.400 0.076 0.000 2.371 20 D HA 0.067 4.751 4.640 0.073 0.000 0.256 20 D C -0.313 176.063 176.300 0.127 0.000 1.193 20 D CA 0.563 54.612 54.000 0.081 0.000 0.881 20 D CB 1.393 42.233 40.800 0.068 0.000 1.143 20 D HN 0.245 8.626 8.370 0.018 0.000 0.473 21 I N 5.978 126.618 120.570 0.117 0.000 2.496 21 I HA 0.136 4.636 4.170 0.159 -0.234 0.285 21 I C -0.991 175.221 176.117 0.158 0.000 1.080 21 I CA 0.819 62.199 61.300 0.133 0.000 1.404 21 I CB 0.764 38.813 38.000 0.082 0.000 1.403 21 I HN 0.245 8.509 8.210 0.089 0.000 0.539 22 L N 8.874 130.220 121.223 0.204 0.000 2.546 22 L HA 0.181 4.589 4.340 0.115 0.000 0.182 22 L C -0.614 176.301 176.870 0.074 0.000 1.167 22 L CA 0.580 55.499 54.840 0.132 0.000 0.845 22 L CB 1.547 43.652 42.059 0.077 0.000 1.134 22 L HN 0.895 9.274 8.230 0.248 0.000 0.500 23 E N -3.471 116.777 120.200 0.080 0.000 2.336 23 E HA 0.387 4.783 4.350 0.076 0.000 0.267 23 E C -2.025 174.669 176.600 0.156 0.000 0.906 23 E CA -1.185 55.276 56.400 0.102 0.000 0.781 23 E CB 3.585 33.359 29.700 0.123 0.000 1.261 23 E HN -0.280 8.135 8.360 0.092 0.000 0.436 24 T N -1.613 113.042 114.554 0.169 0.000 2.876 24 T HA 0.463 5.018 4.350 0.205 -0.082 0.289 24 T C -1.255 173.603 174.700 0.264 0.000 1.014 24 T CA -1.444 60.770 62.100 0.191 0.000 0.986 24 T CB 2.007 70.929 68.868 0.090 0.000 1.021 24 T HN 0.137 8.447 8.240 0.117 0.000 0.458 25 Y N 2.310 122.614 120.300 0.007 0.000 2.650 25 Y HA 0.254 4.801 4.550 -0.005 0.000 0.331 25 Y C -1.275 174.624 175.900 -0.000 0.000 1.082 25 Y CA -1.274 56.828 58.100 0.004 0.000 1.171 25 Y CB 4.877 43.349 38.460 0.020 0.000 1.326 25 Y HN -0.079 8.396 8.280 0.324 0.000 0.513 26 E N -1.575 118.690 120.200 0.108 0.000 2.234 26 E HA 0.434 4.817 4.350 0.055 0.000 0.266 26 E C -1.963 174.672 176.600 0.058 0.000 0.877 26 E CA -1.437 54.993 56.400 0.050 0.000 0.758 26 E CB 2.725 32.417 29.700 -0.013 0.000 1.170 26 E HN 0.199 8.608 8.360 0.081 0.000 0.415 27 A N 2.502 125.343 122.820 0.034 0.000 2.454 27 A HA 0.748 5.228 4.320 0.014 -0.152 0.302 27 A C -1.793 175.777 177.584 -0.024 0.000 1.079 27 A CA -1.740 50.302 52.037 0.009 0.000 0.731 27 A CB 3.976 22.980 19.000 0.007 0.000 1.299 27 A HN 0.016 8.182 8.150 0.027 0.000 0.413 28 G N -0.695 108.080 108.800 -0.042 0.000 2.557 28 G HA2 0.786 4.716 3.960 -0.050 0.000 0.310 28 G HA3 0.786 4.720 3.960 -0.044 0.000 0.310 28 G C -1.916 172.946 174.900 -0.062 0.000 1.328 28 G CA -1.082 43.988 45.100 -0.049 0.000 0.945 28 G HN -0.193 8.069 8.290 -0.046 0.000 0.494 29 I N 1.526 122.069 120.570 -0.045 0.000 2.336 29 I HA 0.417 4.541 4.170 -0.077 0.000 0.292 29 I C -1.486 174.635 176.117 0.006 0.000 0.991 29 I CA -1.361 59.917 61.300 -0.037 0.000 1.227 29 I CB 1.033 39.022 38.000 -0.018 0.000 1.366 29 I HN 0.095 8.282 8.210 -0.037 0.000 0.466 30 V N 2.068 121.975 119.914 -0.012 0.000 2.525 30 V HA 0.427 4.565 4.120 0.030 0.000 0.299 30 V C -1.224 174.870 176.094 -0.000 0.000 1.034 30 V CA -0.650 61.651 62.300 0.002 0.000 0.863 30 V CB 1.227 33.037 31.823 -0.021 0.000 0.999 30 V HN 0.061 8.224 8.190 -0.044 0.000 0.423 31 L N 1.093 122.326 121.223 0.016 0.000 2.170 31 L HA 0.556 4.895 4.340 -0.001 0.000 0.247 31 L C -0.172 176.688 176.870 -0.017 0.000 1.078 31 L CA -1.344 53.502 54.840 0.009 0.000 0.936 31 L CB 1.168 43.254 42.059 0.045 0.000 1.528 31 L HN -0.179 8.068 8.230 0.028 0.000 0.455 32 K N -0.608 119.781 120.400 -0.018 0.000 2.293 32 K HA -0.083 4.216 4.320 -0.036 0.000 0.248 32 K C 1.192 177.752 176.600 -0.066 0.000 1.094 32 K CA 0.575 56.841 56.287 -0.035 0.000 0.824 32 K CB 0.273 32.759 32.500 -0.023 0.000 1.106 32 K HN 0.082 8.329 8.250 -0.004 0.000 0.514 33 G N -1.566 107.191 108.800 -0.072 0.000 2.645 33 G HA2 0.035 3.904 3.960 -0.153 0.000 0.207 33 G HA3 0.035 3.939 3.960 -0.095 0.000 0.207 33 G C 1.086 175.924 174.900 -0.104 0.000 1.145 33 G CA 0.943 45.978 45.100 -0.108 0.000 0.831 33 G HN 0.164 8.422 8.290 -0.054 0.000 0.563 34 S N 1.838 117.502 115.700 -0.060 0.000 2.374 34 S HA -0.247 4.197 4.470 -0.043 0.000 0.227 34 S C 2.053 176.638 174.600 -0.025 0.000 1.037 34 S CA 3.076 61.253 58.200 -0.038 0.000 1.024 34 S CB -0.732 62.458 63.200 -0.018 0.000 0.861 34 S HN 0.091 8.372 8.310 -0.049 0.000 0.456 35 E N 0.257 120.449 120.200 -0.013 0.000 2.058 35 E HA -0.225 4.157 4.350 0.054 0.000 0.194 35 E C 2.324 178.952 176.600 0.047 0.000 0.997 35 E CA 2.928 59.349 56.400 0.035 0.000 0.801 35 E CB -0.437 29.294 29.700 0.051 0.000 0.746 35 E HN 0.249 8.591 8.360 -0.020 0.005 0.450 36 V N -0.132 119.719 119.914 -0.105 0.000 2.278 36 V HA -0.471 3.379 4.120 -0.451 0.000 0.251 36 V C 2.034 177.976 176.094 -0.252 0.000 1.062 36 V CA 3.870 65.890 62.300 -0.467 0.000 1.038 36 V CB -0.661 30.653 31.823 -0.848 0.000 0.646 36 V HN -0.335 7.781 8.190 -0.125 0.000 0.447 37 K N -0.916 119.392 120.400 -0.155 0.000 2.032 37 K HA -0.449 3.831 4.320 -0.067 0.000 0.209 37 K C 2.234 178.877 176.600 0.071 0.000 1.048 37 K CA 3.841 60.100 56.287 -0.046 0.000 0.927 37 K CB -0.552 31.921 32.500 -0.045 0.000 0.712 37 K HN -0.657 7.493 8.250 -0.166 0.000 0.441 38 S N -0.583 115.167 115.700 0.085 0.000 2.368 38 S HA -0.318 4.209 4.470 0.095 0.000 0.226 38 S C 2.284 176.989 174.600 0.176 0.000 1.044 38 S CA 3.660 61.931 58.200 0.118 0.000 1.062 38 S CB -0.251 63.014 63.200 0.109 0.000 0.931 38 S HN -0.625 7.717 8.310 0.053 0.000 0.440 39 L N -0.008 121.377 121.223 0.269 0.000 2.044 39 L HA -0.342 4.121 4.340 0.205 0.000 0.205 39 L C 1.898 178.973 176.870 0.342 0.000 1.075 39 L CA 2.838 57.860 54.840 0.304 0.000 0.747 39 L CB -0.509 41.774 42.059 0.373 0.000 0.903 39 L HN -0.685 7.724 8.230 0.298 0.000 0.435 40 R N -0.902 119.930 120.500 0.553 0.000 2.115 40 R HA -0.454 4.231 4.340 0.575 0.000 0.239 40 R C 1.797 178.244 176.300 0.245 0.000 1.133 40 R CA 2.962 59.354 56.100 0.487 0.000 0.935 40 R CB -0.023 30.507 30.300 0.384 0.000 0.853 40 R HN 0.077 8.739 8.270 0.654 0.000 0.433 41 E N -3.521 116.783 120.200 0.172 0.000 2.051 41 E HA -0.213 4.200 4.350 0.104 0.000 0.192 41 E C 2.066 178.730 176.600 0.106 0.000 0.991 41 E CA 1.938 58.406 56.400 0.114 0.000 0.799 41 E CB -0.341 29.409 29.700 0.084 0.000 0.748 41 E HN -0.185 8.276 8.360 0.169 0.000 0.449 42 K N -0.235 120.235 120.400 0.115 0.000 1.968 42 K HA -0.247 4.120 4.320 0.079 0.000 0.222 42 K C 1.316 177.971 176.600 0.092 0.000 1.043 42 K CA 1.586 57.932 56.287 0.097 0.000 0.991 42 K CB 0.549 33.114 32.500 0.109 0.000 0.744 42 K HN -0.490 7.840 8.250 0.133 0.000 0.445 43 G N -1.682 107.178 108.800 0.100 0.000 2.427 43 G HA2 -0.241 3.765 3.960 0.075 0.000 0.193 43 G HA3 -0.241 3.766 3.960 0.078 0.000 0.193 43 G C -1.415 173.535 174.900 0.084 0.000 1.086 43 G CA -0.315 44.835 45.100 0.083 0.000 0.818 43 G HN -0.117 8.241 8.290 0.114 0.000 0.490 44 T N -2.616 111.993 114.554 0.091 0.000 2.993 44 T HA 0.368 4.801 4.350 0.137 0.000 0.312 44 T C -2.553 172.221 174.700 0.124 0.000 1.115 44 T CA -1.670 60.499 62.100 0.114 0.000 1.027 44 T CB 2.634 71.559 68.868 0.096 0.000 1.116 44 T HN -0.557 7.737 8.240 0.090 0.000 0.464 45 V N -0.057 119.964 119.914 0.178 0.000 3.076 45 V HA 0.215 4.426 4.120 0.151 0.000 0.311 45 V C -1.234 175.050 176.094 0.318 0.000 1.461 45 V CA -2.437 59.973 62.300 0.182 0.000 1.029 45 V CB 2.477 34.362 31.823 0.104 0.000 1.061 45 V HN -0.059 8.272 8.190 0.235 0.000 0.474 46 S N -0.570 115.312 115.700 0.304 0.000 2.569 46 S HA -0.081 5.007 4.470 0.693 -0.202 0.274 46 S C -0.651 174.192 174.600 0.405 0.000 1.353 46 S CA 1.497 59.953 58.200 0.427 0.000 1.023 46 S CB 0.689 64.068 63.200 0.298 0.000 0.876 46 S HN -0.135 8.302 8.310 0.212 0.000 0.540 47 F N 0.128 120.071 119.950 -0.012 0.000 2.362 47 F HA 0.049 4.551 4.527 -0.042 0.000 0.264 47 F C 0.147 175.861 175.800 -0.143 0.000 0.905 47 F CA 0.993 58.923 58.000 -0.117 0.000 1.142 47 F CB 1.907 40.782 39.000 -0.208 0.000 1.250 47 F HN -0.080 8.316 8.300 0.159 0.000 0.771 48 K N -0.882 119.490 120.400 -0.046 0.000 2.972 48 K HA 0.198 4.498 4.320 -0.033 0.000 0.209 48 K C -1.481 175.137 176.600 0.030 0.000 1.128 48 K CA -0.004 56.265 56.287 -0.030 0.000 1.024 48 K CB 0.283 32.774 32.500 -0.014 0.000 0.754 48 K HN -0.248 7.872 8.250 -0.217 0.000 0.454 49 D N -0.991 119.452 120.400 0.071 0.000 2.562 49 D HA 0.131 4.898 4.640 0.212 0.000 0.246 49 D C -1.670 174.811 176.300 0.303 0.000 1.347 49 D CA -0.260 53.855 54.000 0.191 0.000 0.800 49 D CB 1.216 42.131 40.800 0.192 0.000 1.111 49 D HN -0.055 8.348 8.370 0.054 0.000 0.508 50 S N -1.050 114.826 115.700 0.293 0.000 2.449 50 S HA 0.258 5.009 4.470 0.341 -0.076 0.310 50 S C -1.137 173.652 174.600 0.314 0.000 1.096 50 S CA -0.855 57.523 58.200 0.297 0.000 1.095 50 S CB 1.160 64.471 63.200 0.184 0.000 1.007 50 S HN -0.648 7.781 8.310 0.199 0.000 0.474 51 F N 3.067 123.071 119.950 0.089 0.000 2.598 51 F HA 0.388 4.927 4.527 0.020 0.000 0.327 51 F C -1.767 174.098 175.800 0.108 0.000 1.057 51 F CA -1.084 56.950 58.000 0.056 0.000 0.957 51 F CB 4.447 43.457 39.000 0.016 0.000 1.278 51 F HN 0.045 8.637 8.300 0.486 0.000 0.484 52 V N 0.549 120.584 119.914 0.202 0.000 2.588 52 V HA 0.309 4.670 4.120 0.255 -0.088 0.304 52 V C -1.820 174.391 176.094 0.195 0.000 1.042 52 V CA -2.039 60.375 62.300 0.190 0.000 0.877 52 V CB 1.994 33.875 31.823 0.097 0.000 0.996 52 V HN -0.148 8.104 8.190 0.104 0.000 0.425 53 R N 3.718 124.361 120.500 0.238 0.000 2.686 53 R HA 0.486 4.927 4.340 0.168 0.000 0.286 53 R C -1.399 175.052 176.300 0.252 0.000 0.969 53 R CA -2.330 53.895 56.100 0.209 0.000 0.898 53 R CB 2.701 33.106 30.300 0.175 0.000 1.183 53 R HN -0.261 8.188 8.270 0.299 0.000 0.456 54 I N 3.140 123.845 120.570 0.224 0.000 2.315 54 I HA 0.144 4.471 4.170 0.260 0.000 0.291 54 I C -0.246 176.019 176.117 0.247 0.000 1.006 54 I CA -0.146 61.298 61.300 0.240 0.000 1.265 54 I CB 0.391 38.496 38.000 0.174 0.000 1.387 54 I HN 0.365 8.695 8.210 0.200 0.000 0.475 55 E N 6.539 126.876 120.200 0.228 0.000 2.433 55 E HA 0.262 4.564 4.350 -0.080 0.000 0.273 55 E C -1.398 175.253 176.600 0.086 0.000 0.950 55 E CA -1.484 54.963 56.400 0.078 0.000 0.796 55 E CB 3.932 33.653 29.700 0.034 0.000 1.330 55 E HN -0.328 8.244 8.360 0.353 0.000 0.455 56 N N 0.683 119.367 118.700 -0.027 0.000 2.394 56 N HA -0.367 4.347 4.740 -0.043 0.000 0.164 56 N C -0.216 175.288 175.510 -0.011 0.000 0.420 56 N CA 2.428 55.481 53.050 0.004 0.000 1.547 56 N CB -0.741 37.817 38.487 0.118 0.000 1.343 56 N HN 0.444 8.760 8.380 -0.107 0.000 0.403 57 G N -0.470 108.361 108.800 0.051 0.000 4.162 57 G HA2 0.189 4.159 3.960 0.016 0.000 0.252 57 G HA3 0.189 4.165 3.960 0.025 0.000 0.252 57 G C -1.946 172.992 174.900 0.064 0.000 1.064 57 G CA -0.068 45.054 45.100 0.037 0.000 0.850 57 G HN -0.093 8.261 8.290 0.107 0.000 0.454 58 E N -1.017 119.235 120.200 0.087 0.000 2.456 58 E HA 0.414 4.813 4.350 0.082 0.000 0.276 58 E C -2.736 173.914 176.600 0.083 0.000 0.981 58 E CA -1.724 54.712 56.400 0.059 0.000 0.814 58 E CB 4.258 33.940 29.700 -0.029 0.000 1.382 58 E HN -0.558 7.879 8.360 0.129 0.000 0.459 59 A N -0.970 121.875 122.820 0.041 0.000 2.388 59 A HA 0.077 4.483 4.320 0.144 0.000 0.257 59 A C -1.641 175.943 177.584 -0.001 0.000 1.095 59 A CA 0.110 52.191 52.037 0.073 0.000 0.791 59 A CB 0.974 20.014 19.000 0.066 0.000 1.029 59 A HN 0.299 8.465 8.150 0.027 0.000 0.489 60 W N 0.850 122.192 121.300 0.070 0.000 2.666 60 W HA 0.261 4.957 4.660 0.060 0.000 0.334 60 W C -1.418 175.159 176.519 0.096 0.000 1.051 60 W CA -0.813 56.580 57.345 0.079 0.000 1.224 60 W CB 3.924 33.445 29.460 0.102 0.000 1.405 60 W HN -0.039 8.345 8.180 0.339 0.000 0.513 61 L N 1.989 123.426 121.223 0.356 0.000 2.313 61 L HA 0.286 4.777 4.340 0.252 0.000 0.283 61 L C -2.506 174.543 176.870 0.298 0.000 1.013 61 L CA -0.610 54.384 54.840 0.257 0.000 0.816 61 L CB 2.979 45.105 42.059 0.111 0.000 1.236 61 L HN 0.272 8.696 8.230 0.322 0.000 0.419 62 Y N 5.863 126.289 120.300 0.210 0.000 2.331 62 Y HA 0.221 4.882 4.550 0.183 0.000 0.334 62 Y C -2.627 173.371 175.900 0.163 0.000 0.960 62 Y CA -1.094 57.114 58.100 0.181 0.000 1.130 62 Y CB 3.801 42.354 38.460 0.154 0.000 1.164 62 Y HN 0.361 8.866 8.280 0.375 0.000 0.458 63 N N 4.048 122.918 118.700 0.285 0.000 2.314 63 N HA 0.290 5.203 4.740 0.289 0.000 0.294 63 N C -1.855 173.824 175.510 0.281 0.000 1.029 63 N CA -0.771 52.435 53.050 0.260 0.000 0.845 63 N CB 2.528 41.113 38.487 0.162 0.000 1.321 63 N HN -0.059 8.379 8.380 0.096 0.000 0.481 64 L N 0.550 121.947 121.223 0.291 0.000 3.110 64 L HA 0.398 5.034 4.340 0.218 -0.166 0.266 64 L C -0.575 176.468 176.870 0.289 0.000 1.257 64 L CA -0.370 54.621 54.840 0.251 0.000 1.038 64 L CB 0.363 42.548 42.059 0.211 0.000 1.395 64 L HN 0.005 8.417 8.230 0.304 0.000 0.566 65 Y N -1.350 119.024 120.300 0.123 0.000 2.779 65 Y HA 0.045 4.654 4.550 0.098 0.000 0.271 65 Y C -1.485 174.479 175.900 0.108 0.000 0.940 65 Y CA -1.252 56.916 58.100 0.114 0.000 1.112 65 Y CB 1.249 39.792 38.460 0.138 0.000 1.200 65 Y HN -0.749 7.638 8.280 0.293 0.069 0.643 66 I N 2.467 123.069 120.570 0.054 0.000 2.664 66 I HA -0.243 3.986 4.170 0.099 0.000 0.284 66 I C -0.985 175.131 176.117 -0.003 0.000 1.154 66 I CA 0.454 61.779 61.300 0.042 0.000 1.402 66 I CB 0.342 38.349 38.000 0.012 0.000 1.395 66 I HN -0.166 8.075 8.210 0.052 0.000 0.545 67 A N 8.553 131.409 122.820 0.059 0.000 1.903 67 A HA 0.183 4.493 4.320 -0.017 0.000 0.213 67 A C -1.518 176.156 177.584 0.150 0.000 1.185 67 A CA 0.904 52.978 52.037 0.061 0.000 0.628 67 A CB -1.849 17.207 19.000 0.093 0.000 0.830 67 A HN 0.223 8.439 8.150 0.110 0.000 0.446 68 P HA -0.144 4.386 4.420 0.184 0.000 0.270 68 P C -1.574 175.923 177.300 0.328 0.000 1.216 68 P CA 0.222 63.440 63.100 0.196 0.000 0.788 68 P CB 0.262 32.050 31.700 0.146 0.000 0.883 69 Y N 0.860 121.223 120.300 0.106 0.000 2.426 69 Y HA 0.161 4.885 4.550 0.291 0.000 0.325 69 Y C -0.711 175.277 175.900 0.146 0.000 0.989 69 Y CA -0.621 57.574 58.100 0.159 0.000 1.284 69 Y CB 1.106 39.605 38.460 0.065 0.000 1.104 69 Y HN 0.245 8.706 8.280 0.303 0.000 0.481 70 K N 3.589 124.101 120.400 0.187 0.000 2.826 70 K HA 0.170 4.552 4.320 0.103 0.000 0.206 70 K C -1.548 175.119 176.600 0.113 0.000 1.116 70 K CA -0.257 56.101 56.287 0.118 0.000 1.045 70 K CB 0.218 32.772 32.500 0.090 0.000 0.758 70 K HN 0.222 8.609 8.250 0.229 0.000 0.465 71 H N -3.151 115.823 119.070 -0.159 0.000 2.991 71 H HA 0.383 4.888 4.556 -0.085 0.000 0.304 71 H C -1.218 174.041 175.328 -0.116 0.000 1.040 71 H CA -0.845 55.115 56.048 -0.147 0.000 1.410 71 H CB 0.469 30.111 29.762 -0.200 0.000 1.529 71 H HN -0.440 7.808 8.280 -0.054 0.000 0.509 72 A N 5.098 127.863 122.820 -0.092 0.000 2.014 72 A HA 0.017 4.246 4.320 -0.152 0.000 0.210 72 A C 0.045 177.600 177.584 -0.048 0.000 1.188 72 A CA 0.959 52.942 52.037 -0.091 0.000 0.731 72 A CB 0.356 19.336 19.000 -0.033 0.000 0.858 72 A HN 0.608 8.747 8.150 -0.019 0.000 0.464 73 T N 0.950 115.498 114.554 -0.011 0.000 2.816 73 T HA 0.078 4.429 4.350 0.002 0.000 0.282 73 T C -0.540 174.173 174.700 0.022 0.000 0.993 73 T CA -0.365 61.740 62.100 0.007 0.000 0.994 73 T CB 1.090 69.967 68.868 0.015 0.000 1.025 73 T HN -0.605 7.635 8.240 0.000 0.000 0.529 74 I N -0.481 120.103 120.570 0.024 0.000 3.862 74 I HA 0.035 4.232 4.170 0.044 0.000 0.328 74 I C -0.474 175.666 176.117 0.039 0.000 1.474 74 I CA 0.127 61.447 61.300 0.034 0.000 1.215 74 I CB -0.219 37.796 38.000 0.025 0.000 1.183 74 I HN -0.069 8.152 8.210 0.018 0.000 0.413 75 E N 1.972 122.198 120.200 0.044 0.000 3.108 75 E HA 0.225 4.608 4.350 0.054 0.000 0.228 75 E C -1.311 175.326 176.600 0.061 0.000 1.176 75 E CA -0.537 55.893 56.400 0.050 0.000 0.881 75 E CB -0.191 29.531 29.700 0.036 0.000 1.354 75 E HN -0.195 8.093 8.360 0.043 0.099 0.400 76 N N 0.226 118.975 118.700 0.083 0.000 2.774 76 N HA 0.184 4.966 4.740 0.070 0.000 0.264 76 N C -1.274 174.346 175.510 0.184 0.000 1.415 76 N CA -0.290 52.814 53.050 0.090 0.000 0.815 76 N CB 1.112 39.619 38.487 0.033 0.000 1.514 76 N HN -0.044 8.384 8.380 0.079 0.000 0.523 77 H N -1.300 117.746 119.070 -0.040 0.000 2.585 77 H HA 0.144 4.687 4.556 -0.021 0.000 0.338 77 H C -1.190 174.108 175.328 -0.050 0.000 1.295 77 H CA -0.854 55.174 56.048 -0.033 0.000 1.356 77 H CB 1.499 31.247 29.762 -0.023 0.000 1.736 77 H HN 0.133 8.500 8.280 0.145 0.000 0.629 78 D N 1.239 121.664 120.400 0.042 0.000 2.449 78 D HA 0.071 4.699 4.640 -0.019 0.000 0.236 78 D C -0.885 175.422 176.300 0.011 0.000 1.149 78 D CA -0.657 53.346 54.000 0.006 0.000 0.878 78 D CB 0.160 40.964 40.800 0.006 0.000 1.198 78 D HN 0.031 8.395 8.370 -0.011 0.000 0.446 79 P HA 0.074 4.448 4.420 -0.076 0.000 0.268 79 P C -1.545 175.779 177.300 0.039 0.000 1.485 79 P CA 0.298 63.378 63.100 -0.034 0.000 1.102 79 P CB -1.063 30.601 31.700 -0.060 0.000 1.501 80 L N -2.141 119.104 121.223 0.036 0.000 2.658 80 L HA 0.706 5.344 4.340 0.153 -0.206 0.201 80 L C -0.048 176.777 176.870 -0.075 0.000 1.050 80 L CA -0.481 54.393 54.840 0.056 0.000 0.893 80 L CB 1.499 43.626 42.059 0.114 0.000 1.503 80 L HN -0.501 7.732 8.230 0.005 0.000 0.485 81 R N -0.609 119.841 120.500 -0.083 0.000 2.877 81 R HA -0.426 3.882 4.340 -0.054 0.000 0.275 81 R C -1.520 174.695 176.300 -0.141 0.000 0.924 81 R CA 0.390 56.444 56.100 -0.077 0.000 0.715 81 R CB -1.177 29.107 30.300 -0.026 0.000 1.761 81 R HN -0.010 8.230 8.270 -0.050 0.000 0.498 82 K N 2.084 122.381 120.400 -0.171 0.000 2.312 82 K HA 0.052 4.207 4.320 -0.276 0.000 0.287 82 K C -0.430 176.262 176.600 0.154 0.000 1.062 82 K CA -0.173 56.045 56.287 -0.115 0.000 0.934 82 K CB 0.814 33.230 32.500 -0.141 0.000 1.027 82 K HN -0.119 8.052 8.250 -0.132 0.000 0.478 83 R N 6.659 127.270 120.500 0.186 0.000 2.599 83 R HA 0.242 4.591 4.340 0.016 0.000 0.295 83 R C -2.013 174.079 176.300 -0.346 0.000 0.963 83 R CA -1.795 54.312 56.100 0.012 0.000 0.883 83 R CB 3.402 33.690 30.300 -0.020 0.000 1.171 83 R HN 0.136 8.520 8.270 0.189 0.000 0.450 84 K N 4.680 124.673 120.400 -0.679 0.000 2.240 84 K HA 0.137 3.248 4.320 -2.017 0.000 0.271 84 K C -1.324 174.917 176.600 -0.598 0.000 1.018 84 K CA -0.994 54.550 56.287 -1.238 0.000 0.874 84 K CB 0.285 32.097 32.500 -1.148 0.000 1.098 84 K HN 0.330 8.353 8.250 -0.379 0.000 0.458 85 L N 1.998 122.903 121.223 -0.530 0.000 2.313 85 L HA 0.686 5.090 4.340 -0.212 -0.191 0.283 85 L C -0.731 176.015 176.870 -0.207 0.000 1.013 85 L CA -1.673 53.009 54.840 -0.263 0.000 0.816 85 L CB 1.047 43.011 42.059 -0.158 0.000 1.236 85 L HN -0.366 7.444 8.230 -0.700 0.000 0.419 86 L N 0.759 121.902 121.223 -0.133 0.000 2.453 86 L HA -0.220 4.067 4.340 -0.088 0.000 0.283 86 L C -0.646 176.211 176.870 -0.022 0.000 1.284 86 L CA 2.265 57.060 54.840 -0.074 0.000 0.822 86 L CB 0.689 42.722 42.059 -0.042 0.000 1.081 86 L HN 0.015 8.171 8.230 -0.123 0.000 0.562 87 L N -4.633 116.606 121.223 0.028 0.000 2.861 87 L HA 0.179 4.577 4.340 0.097 0.000 0.288 87 L C -0.874 176.093 176.870 0.161 0.000 0.892 87 L CA -1.049 53.850 54.840 0.098 0.000 1.076 87 L CB 0.644 42.774 42.059 0.119 0.000 1.642 87 L HN -0.224 8.018 8.230 0.020 0.000 0.344 88 H N -0.404 118.699 119.070 0.055 0.000 3.164 88 H HA 0.292 4.859 4.556 0.019 0.000 0.252 88 H C -1.358 173.998 175.328 0.048 0.000 1.619 88 H CA -0.817 55.255 56.048 0.039 0.000 1.642 88 H CB 2.164 31.946 29.762 0.033 0.000 1.612 88 H HN -0.028 8.417 8.280 0.275 0.000 0.951 89 K N -2.840 117.492 120.400 -0.113 0.000 2.353 89 K HA 0.132 4.441 4.320 -0.018 0.000 0.206 89 K C 1.700 178.322 176.600 0.038 0.000 1.191 89 K CA 1.279 57.526 56.287 -0.066 0.000 0.897 89 K CB 1.439 33.842 32.500 -0.161 0.000 1.283 89 K HN 0.080 8.096 8.250 -0.390 0.000 0.477 90 R N 0.159 120.702 120.500 0.073 0.000 2.062 90 R HA -0.286 4.102 4.340 0.080 0.000 0.229 90 R C 1.673 178.079 176.300 0.176 0.000 1.128 90 R CA 3.412 59.583 56.100 0.119 0.000 0.960 90 R CB -0.182 30.194 30.300 0.127 0.000 0.855 90 R HN 0.252 8.537 8.270 0.026 0.000 0.432 91 E N -2.569 117.784 120.200 0.254 0.000 2.038 91 E HA -0.351 4.154 4.350 0.257 0.000 0.195 91 E C 2.272 179.110 176.600 0.396 0.000 1.000 91 E CA 3.182 59.767 56.400 0.307 0.000 0.803 91 E CB -1.135 28.692 29.700 0.213 0.000 0.750 91 E HN 0.262 8.824 8.360 0.336 0.000 0.448 92 I N -3.927 116.845 120.570 0.335 0.000 2.145 92 I HA -0.439 3.858 4.170 0.212 0.000 0.244 92 I C 1.840 178.050 176.117 0.154 0.000 1.075 92 I CA 3.183 64.615 61.300 0.220 0.000 1.332 92 I CB -0.854 37.240 38.000 0.157 0.000 1.033 92 I HN -0.387 8.015 8.210 0.319 0.000 0.410 93 M N 0.925 120.605 119.600 0.132 0.000 2.086 93 M HA -0.518 4.016 4.480 0.090 0.000 0.261 93 M C 1.836 178.231 176.300 0.157 0.000 1.067 93 M CA 4.381 59.750 55.300 0.115 0.000 1.116 93 M CB -0.086 32.561 32.600 0.078 0.000 1.348 93 M HN -0.877 7.491 8.290 0.131 0.000 0.407 94 R N -0.709 119.879 120.500 0.147 0.000 2.082 94 R HA -0.409 3.995 4.340 0.107 0.000 0.234 94 R C 2.324 178.690 176.300 0.110 0.000 1.136 94 R CA 3.827 60.004 56.100 0.128 0.000 0.935 94 R CB 0.084 30.466 30.300 0.137 0.000 0.842 94 R HN -0.373 7.989 8.270 0.153 0.000 0.430 95 L N -2.309 118.977 121.223 0.105 0.000 2.013 95 L HA -0.410 3.914 4.340 -0.027 0.000 0.212 95 L C 1.683 178.550 176.870 -0.005 0.000 1.073 95 L CA 3.412 58.230 54.840 -0.036 0.000 0.753 95 L CB -1.024 40.796 42.059 -0.398 0.000 0.890 95 L HN -0.055 8.279 8.230 0.174 0.000 0.432 96 Y N 0.074 120.341 120.300 -0.054 0.000 2.102 96 Y HA -0.508 4.023 4.550 -0.030 0.000 0.280 96 Y C 1.977 177.875 175.900 -0.004 0.000 1.178 96 Y CA 3.589 61.676 58.100 -0.021 0.000 1.146 96 Y CB -0.156 38.307 38.460 0.005 0.000 0.968 96 Y HN -0.404 7.989 8.280 0.188 0.000 0.504 97 G N -2.492 106.351 108.800 0.073 0.000 2.575 97 G HA2 -0.479 3.437 3.960 -0.073 0.000 0.215 97 G HA3 -0.479 3.519 3.960 0.063 0.000 0.215 97 G C 0.744 175.604 174.900 -0.067 0.000 1.262 97 G CA 1.520 46.613 45.100 -0.011 0.000 0.807 97 G HN -0.431 7.980 8.290 0.203 0.000 0.567 98 K N 1.883 122.264 120.400 -0.032 0.000 1.987 98 K HA -0.387 3.910 4.320 -0.037 0.000 0.216 98 K C 2.535 179.091 176.600 -0.073 0.000 1.051 98 K CA 3.435 59.692 56.287 -0.049 0.000 0.942 98 K CB -0.133 32.337 32.500 -0.051 0.000 0.722 98 K HN -0.681 7.569 8.250 0.001 0.000 0.444 99 V N -1.428 118.431 119.914 -0.092 0.000 2.278 99 V HA -0.501 3.562 4.120 -0.094 0.000 0.251 99 V C 1.882 177.978 176.094 0.003 0.000 1.062 99 V CA 3.632 65.898 62.300 -0.056 0.000 1.038 99 V CB -0.725 31.061 31.823 -0.062 0.000 0.646 99 V HN -0.408 7.729 8.190 -0.088 0.000 0.447 100 Q N -0.851 118.880 119.800 -0.114 0.000 1.941 100 Q HA -0.283 4.002 4.340 -0.091 0.000 0.201 100 Q C 3.100 179.041 176.000 -0.099 0.000 0.982 100 Q CA 3.001 58.707 55.803 -0.161 0.000 0.839 100 Q CB -0.131 28.348 28.738 -0.433 0.000 0.904 100 Q HN -0.642 7.524 8.270 -0.172 0.000 0.427 101 E N -1.084 119.043 120.200 -0.120 0.000 2.038 101 E HA -0.282 4.031 4.350 -0.062 0.000 0.195 101 E C 2.030 178.623 176.600 -0.012 0.000 1.000 101 E CA 2.505 58.868 56.400 -0.062 0.000 0.803 101 E CB 0.022 29.689 29.700 -0.055 0.000 0.750 101 E HN -0.369 7.885 8.360 -0.177 0.000 0.448 102 K N -4.084 116.318 120.400 0.003 0.000 2.059 102 K HA -0.217 4.119 4.320 0.027 0.000 0.212 102 K C 1.020 177.669 176.600 0.082 0.000 1.050 102 K CA 0.974 57.285 56.287 0.040 0.000 0.927 102 K CB 0.524 33.046 32.500 0.037 0.000 0.714 102 K HN -0.236 8.004 8.250 -0.017 0.000 0.447 103 G N -3.097 105.778 108.800 0.125 0.000 2.465 103 G HA2 -0.142 3.858 3.960 0.067 0.000 0.230 103 G HA3 -0.142 3.878 3.960 0.101 0.000 0.230 103 G C -2.120 172.894 174.900 0.190 0.000 1.324 103 G CA -0.273 44.900 45.100 0.122 0.000 0.878 103 G HN -0.686 7.677 8.290 0.123 0.000 0.497 104 Y N -0.886 119.411 120.300 -0.004 0.000 2.633 104 Y HA 0.255 4.828 4.550 0.038 0.000 0.339 104 Y C -1.938 173.965 175.900 0.005 0.000 1.045 104 Y CA -1.104 57.002 58.100 0.011 0.000 1.098 104 Y CB 4.428 42.888 38.460 -0.001 0.000 1.296 104 Y HN 0.212 8.616 8.280 0.206 0.000 0.494 105 T N -1.450 113.169 114.554 0.109 0.000 2.901 105 T HA 0.354 4.747 4.350 0.072 0.000 0.293 105 T C -1.620 173.110 174.700 0.050 0.000 1.084 105 T CA -1.673 60.464 62.100 0.062 0.000 1.008 105 T CB 2.476 71.360 68.868 0.026 0.000 1.170 105 T HN 0.135 8.413 8.240 0.063 0.000 0.509 106 I N 0.280 120.868 120.570 0.029 0.000 2.465 106 I HA 0.464 4.626 4.170 -0.014 0.000 0.291 106 I C -1.105 174.960 176.117 -0.086 0.000 1.014 106 I CA -0.675 60.620 61.300 -0.008 0.000 1.093 106 I CB 1.968 39.980 38.000 0.019 0.000 1.267 106 I HN 0.291 8.539 8.210 0.064 0.000 0.431 107 I N 0.348 120.816 120.570 -0.170 0.000 2.969 107 I HA 0.685 4.625 4.170 -0.383 0.000 0.307 107 I C -2.997 173.005 176.117 -0.191 0.000 1.149 107 I CA -4.041 57.065 61.300 -0.323 0.000 1.008 107 I CB 2.067 39.747 38.000 -0.533 0.000 1.232 107 I HN 0.179 8.318 8.210 -0.119 0.000 0.435 108 P HA 0.221 4.608 4.420 -0.056 0.000 0.279 108 P C -1.534 175.697 177.300 -0.115 0.000 1.252 108 P CA -0.560 62.479 63.100 -0.100 0.000 0.811 108 P CB 1.173 32.834 31.700 -0.064 0.000 1.035 109 L N 0.196 121.375 121.223 -0.072 0.000 3.517 109 L HA 0.320 4.598 4.340 -0.105 0.000 0.192 109 L C -0.172 176.660 176.870 -0.063 0.000 1.303 109 L CA -0.198 54.598 54.840 -0.074 0.000 1.685 109 L CB 1.546 43.576 42.059 -0.048 0.000 1.877 109 L HN -0.165 8.038 8.230 -0.045 0.000 0.882 110 K N -1.276 119.106 120.400 -0.029 0.000 2.413 110 K HA 0.214 4.511 4.320 -0.038 0.000 0.257 110 K C -1.459 175.179 176.600 0.062 0.000 0.946 110 K CA -0.903 55.378 56.287 -0.010 0.000 0.823 110 K CB 1.730 34.212 32.500 -0.031 0.000 1.109 110 K HN -0.075 8.167 8.250 -0.012 0.000 0.427 111 L N 0.897 122.145 121.223 0.042 0.000 2.349 111 L HA 0.974 5.583 4.340 0.097 -0.210 0.278 111 L C -1.363 175.524 176.870 0.028 0.000 0.996 111 L CA -1.734 53.129 54.840 0.038 0.000 0.825 111 L CB 2.449 44.478 42.059 -0.051 0.000 1.243 111 L HN -0.164 8.061 8.230 -0.008 0.000 0.412 112 Y N 0.060 120.265 120.300 -0.158 0.000 2.545 112 Y HA 0.493 4.790 4.550 -0.421 0.000 0.348 112 Y C -1.986 173.867 175.900 -0.079 0.000 1.002 112 Y CA -2.487 55.483 58.100 -0.218 0.000 1.039 112 Y CB 3.159 41.553 38.460 -0.109 0.000 1.271 112 Y HN 0.129 8.420 8.280 0.018 0.000 0.467 113 W N -1.141 120.142 121.300 -0.029 0.000 2.417 113 W HA 0.782 5.400 4.660 -0.255 -0.112 0.315 113 W C -1.698 174.795 176.519 -0.045 0.000 1.045 113 W CA -3.566 53.709 57.345 -0.117 0.000 1.221 113 W CB 0.844 30.270 29.460 -0.056 0.000 1.309 113 W HN 0.094 8.091 8.180 -0.305 0.000 0.453 114 K N 2.024 122.512 120.400 0.146 0.000 2.203 114 K HA 0.449 4.889 4.320 0.201 0.000 0.251 114 K C 0.253 176.889 176.600 0.060 0.000 0.944 114 K CA -1.253 55.113 56.287 0.132 0.000 0.829 114 K CB 2.052 34.618 32.500 0.111 0.000 1.125 114 K HN -0.469 7.784 8.250 0.006 0.000 0.430 115 N N 1.915 120.642 118.700 0.045 0.000 1.961 115 N HA -0.466 4.278 4.740 0.006 0.000 0.215 115 N C -0.085 175.403 175.510 -0.038 0.000 0.579 115 N CA 2.912 55.964 53.050 0.004 0.000 4.210 115 N CB -1.160 37.327 38.487 -0.001 0.000 0.734 115 N HN 0.687 9.108 8.380 0.068 0.000 0.239 116 N N -1.285 117.382 118.700 -0.056 0.000 1.861 116 N HA -0.005 4.604 4.740 -0.218 0.000 0.237 116 N C -2.103 173.317 175.510 -0.150 0.000 1.457 116 N CA 0.423 53.388 53.050 -0.142 0.000 0.707 116 N CB 1.863 40.281 38.487 -0.114 0.000 1.074 116 N HN 0.368 8.651 8.380 -0.019 0.086 0.595 117 K N -1.634 118.756 120.400 -0.016 0.000 2.480 117 K HA 0.338 4.700 4.320 0.071 0.000 0.258 117 K C -2.051 174.673 176.600 0.207 0.000 0.990 117 K CA -1.410 54.922 56.287 0.075 0.000 0.857 117 K CB 2.639 35.150 32.500 0.017 0.000 1.384 117 K HN -0.655 7.598 8.250 0.005 0.000 0.446 118 V N -4.473 115.598 119.914 0.262 0.000 2.567 118 V HA 0.367 4.633 4.120 0.066 -0.107 0.289 118 V C -0.432 175.633 176.094 -0.048 0.000 1.049 118 V CA -1.207 61.162 62.300 0.115 0.000 0.969 118 V CB 1.172 33.054 31.823 0.097 0.000 0.995 118 V HN -0.040 8.318 8.190 0.280 0.000 0.471 119 K N 2.666 122.958 120.400 -0.181 0.000 2.463 119 K HA 0.483 4.840 4.320 -0.095 -0.094 0.255 119 K C -1.568 174.964 176.600 -0.113 0.000 0.942 119 K CA -2.059 54.133 56.287 -0.159 0.000 0.814 119 K CB 1.927 34.296 32.500 -0.218 0.000 1.122 119 K HN 0.359 8.432 8.250 -0.294 0.000 0.425 120 V N 4.359 124.244 119.914 -0.050 0.000 2.435 120 V HA 0.119 4.238 4.120 -0.002 0.000 0.290 120 V C -1.944 174.159 176.094 0.015 0.000 1.030 120 V CA -1.020 61.272 62.300 -0.013 0.000 0.881 120 V CB 2.170 33.984 31.823 -0.016 0.000 0.983 120 V HN 0.322 8.484 8.190 -0.047 0.000 0.445 121 L N 7.113 128.356 121.223 0.033 0.000 2.272 121 L HA 0.393 4.761 4.340 0.046 0.000 0.289 121 L C -1.545 175.344 176.870 0.031 0.000 1.032 121 L CA -1.081 53.784 54.840 0.041 0.000 0.810 121 L CB 2.358 44.448 42.059 0.051 0.000 1.205 121 L HN -0.381 7.872 8.230 0.038 0.000 0.422 122 I N -1.100 119.500 120.570 0.051 0.000 2.562 122 I HA 0.733 4.908 4.170 0.007 0.000 0.301 122 I C -1.961 174.190 176.117 0.057 0.000 1.003 122 I CA -2.463 58.861 61.300 0.041 0.000 1.127 122 I CB 2.981 41.013 38.000 0.054 0.000 1.304 122 I HN -0.328 7.927 8.210 0.075 0.000 0.446 123 A N 3.144 125.978 122.820 0.023 0.000 2.435 123 A HA 0.559 5.034 4.320 0.081 -0.107 0.304 123 A C -2.238 175.368 177.584 0.038 0.000 1.064 123 A CA -1.850 50.212 52.037 0.042 0.000 0.727 123 A CB 3.902 22.915 19.000 0.022 0.000 1.284 123 A HN 0.080 8.222 8.150 -0.013 0.000 0.415 124 L N 0.603 121.883 121.223 0.095 0.000 2.282 124 L HA 0.777 5.340 4.340 0.108 -0.158 0.288 124 L C -1.246 175.770 176.870 0.243 0.000 1.033 124 L CA -1.542 53.396 54.840 0.163 0.000 0.807 124 L CB 0.968 43.141 42.059 0.189 0.000 1.209 124 L HN 0.290 8.587 8.230 0.112 0.000 0.423 125 A N 3.290 126.196 122.820 0.144 0.000 2.454 125 A HA 0.931 5.585 4.320 0.149 -0.244 0.302 125 A C -2.070 175.364 177.584 -0.250 0.000 1.079 125 A CA -1.856 50.210 52.037 0.049 0.000 0.731 125 A CB 4.001 23.034 19.000 0.056 0.000 1.299 125 A HN 0.210 8.406 8.150 0.077 0.000 0.413 126 K N 0.976 121.132 120.400 -0.405 0.000 2.139 126 K HA 0.346 4.259 4.320 -0.679 0.000 0.243 126 K C 0.918 177.478 176.600 -0.067 0.000 0.983 126 K CA -2.202 53.752 56.287 -0.554 0.000 0.890 126 K CB 2.820 34.847 32.500 -0.787 0.000 1.090 126 K HN -0.389 7.742 8.250 -0.198 0.000 0.445 127 G N 1.323 110.075 108.800 -0.081 0.000 3.003 127 G HA2 -0.161 3.631 3.960 -0.281 0.000 0.266 127 G HA3 -0.161 3.756 3.960 -0.072 0.000 0.266 127 G C -1.016 173.730 174.900 -0.257 0.000 0.755 127 G CA 0.131 45.141 45.100 -0.150 0.000 2.061 127 G HN 0.548 8.755 8.290 -0.138 0.000 0.599 128 K N 0.895 121.096 120.400 -0.332 0.000 2.672 128 K HA -0.482 3.717 4.320 -0.202 0.000 0.595 128 K C -2.048 174.486 176.600 -0.110 0.000 2.575 128 K CA 1.452 57.607 56.287 -0.219 0.000 1.990 128 K CB 0.400 32.766 32.500 -0.222 0.000 2.751 128 K HN 0.202 8.157 8.250 -0.403 0.052 0.150 129 K N -1.424 118.944 120.400 -0.053 0.000 2.886 129 K HA 0.030 4.338 4.320 -0.021 0.000 0.291 129 K C -0.401 176.210 176.600 0.018 0.000 1.057 129 K CA -0.302 55.976 56.287 -0.016 0.000 0.797 129 K CB 1.338 33.834 32.500 -0.005 0.000 1.490 129 K HN 0.126 8.349 8.250 -0.046 0.000 0.365 130 L N -3.160 118.072 121.223 0.014 0.000 3.572 130 L HA -0.427 3.906 4.340 -0.012 0.000 0.053 130 L C -0.546 176.323 176.870 -0.001 0.000 4.349 130 L CA 2.059 56.907 54.840 0.013 0.000 0.629 130 L CB -0.847 41.243 42.059 0.050 0.000 3.504 130 L HN 0.332 8.565 8.230 0.006 0.000 0.812 131 Y N 1.552 121.838 120.300 -0.023 0.000 2.404 131 Y HA 0.012 4.551 4.550 -0.019 0.000 0.344 131 Y C -0.933 174.947 175.900 -0.034 0.000 0.970 131 Y CA -0.488 57.597 58.100 -0.024 0.000 1.180 131 Y CB 0.451 38.897 38.460 -0.023 0.000 1.138 131 Y HN -0.316 8.044 8.280 0.176 0.025 0.510 132 D N 7.719 128.213 120.400 0.157 0.000 2.411 132 D HA 0.118 4.798 4.640 0.066 0.000 0.225 132 D C -0.748 175.635 176.300 0.140 0.000 1.156 132 D CA -0.067 53.991 54.000 0.097 0.000 0.874 132 D CB -0.007 40.807 40.800 0.024 0.000 1.034 132 D HN 0.227 8.616 8.370 0.032 0.000 0.502 133 R N 0.000 120.560 120.500 0.101 0.000 2.786 133 R HA 0.000 4.388 4.340 0.081 0.000 0.208 133 R CA 0.000 56.136 56.100 0.059 0.000 0.921 133 R CB 0.000 30.307 30.300 0.012 0.000 0.687 133 R HN 0.000 8.311 8.270 0.069 0.000 0.535