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 2kfs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPGRAPGSTL ARVGSIPAGD DVLDPDEPTY DLPRVAELLG VPVSKVAQQL DATA SEQUENCE REGHLVAVRR AGGVVIPQVF FTNSGQVVKS LPGLLTILHD GGYRDTEIMR DATA SEQUENCE WLFTPDPSLT ITRDGSRDAV SNARPVDALH AHQAREVVRR AQAMAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 P HA 0.119 4.537 4.420 -0.003 0.000 0.273 2 P C -0.977 176.321 177.300 -0.003 0.000 1.319 2 P CA -0.137 62.961 63.100 -0.003 0.000 0.885 2 P CB -0.531 31.168 31.700 -0.002 0.000 1.015 3 G N 2.291 111.089 108.800 -0.004 0.000 2.618 3 G HA2 0.132 4.090 3.960 -0.004 0.000 0.289 3 G HA3 0.132 4.090 3.960 -0.004 0.000 0.289 3 G C -0.943 173.954 174.900 -0.005 0.000 1.493 3 G CA 0.426 45.524 45.100 -0.004 0.000 1.133 3 G HN -0.114 8.173 8.290 -0.004 0.000 0.578 4 R N 1.410 121.907 120.500 -0.005 0.000 2.543 4 R HA 0.038 4.373 4.340 -0.007 0.000 0.277 4 R C 0.227 176.522 176.300 -0.007 0.000 1.074 4 R CA -0.303 55.794 56.100 -0.006 0.000 1.076 4 R CB 0.521 30.817 30.300 -0.005 0.000 0.993 4 R HN 0.075 8.342 8.270 -0.004 0.000 0.459 5 A N 4.896 127.710 122.820 -0.010 0.000 2.260 5 A HA 0.359 4.672 4.320 -0.011 0.000 0.308 5 A C -0.746 176.832 177.584 -0.011 0.000 1.254 5 A CA -1.772 50.258 52.037 -0.012 0.000 0.874 5 A CB 0.181 19.170 19.000 -0.018 0.000 1.153 5 A HN 0.266 8.410 8.150 -0.011 0.000 0.527 6 P HA 0.031 4.448 4.420 -0.005 0.000 0.246 6 P C -0.875 176.421 177.300 -0.007 0.000 1.686 6 P CA -0.228 62.869 63.100 -0.006 0.000 0.867 6 P CB -1.356 30.342 31.700 -0.003 0.000 1.733 7 G N 1.148 109.942 108.800 -0.011 0.000 4.829 7 G HA2 0.300 4.255 3.960 -0.008 0.000 0.320 7 G HA3 0.300 4.248 3.960 -0.020 0.000 0.320 7 G C -0.069 174.824 174.900 -0.011 0.000 1.445 7 G CA -0.238 44.854 45.100 -0.013 0.000 1.151 7 G HN -0.160 7.993 8.290 -0.012 0.129 0.572 8 S N 1.067 116.763 115.700 -0.006 0.000 2.425 8 S HA -0.101 4.365 4.470 -0.007 0.000 0.225 8 S C 0.320 174.920 174.600 -0.001 0.000 1.024 8 S CA 0.968 59.166 58.200 -0.004 0.000 0.951 8 S CB 0.257 63.455 63.200 -0.002 0.000 0.796 8 S HN -0.103 8.205 8.310 -0.004 0.000 0.498 9 T N 3.796 118.351 114.554 0.002 0.000 2.786 9 T HA 0.082 4.435 4.350 0.005 0.000 0.283 9 T C -1.328 173.379 174.700 0.011 0.000 0.992 9 T CA -0.237 61.867 62.100 0.006 0.000 0.954 9 T CB 1.173 70.046 68.868 0.007 0.000 0.934 9 T HN -0.336 7.905 8.240 0.002 0.000 0.440 10 L N 5.439 126.671 121.223 0.014 0.000 2.417 10 L HA 0.093 4.448 4.340 0.025 0.000 0.268 10 L C 0.162 177.057 176.870 0.043 0.000 1.158 10 L CA -0.598 54.258 54.840 0.027 0.000 0.819 10 L CB 0.564 42.639 42.059 0.026 0.000 1.112 10 L HN 0.308 8.544 8.230 0.010 0.000 0.458 11 A N 2.248 125.116 122.820 0.080 0.000 2.666 11 A HA 0.203 4.562 4.320 0.064 0.000 0.312 11 A C -0.571 177.100 177.584 0.144 0.000 1.471 11 A CA -0.515 51.590 52.037 0.114 0.000 1.134 11 A CB -0.441 18.655 19.000 0.161 0.000 1.129 11 A HN 0.560 8.761 8.150 0.086 0.000 0.539 12 R N 2.676 123.176 120.500 0.001 0.000 2.507 12 R HA 0.127 4.413 4.340 -0.089 0.000 0.298 12 R C -1.536 174.595 176.300 -0.283 0.000 0.999 12 R CA -0.230 55.804 56.100 -0.110 0.000 1.082 12 R CB 0.082 30.346 30.300 -0.061 0.000 1.246 12 R HN 0.032 8.297 8.270 -0.009 0.000 0.553 13 V N -5.756 113.995 119.914 -0.272 0.000 2.709 13 V HA 0.396 4.321 4.120 -0.324 0.000 0.308 13 V C -1.418 174.550 176.094 -0.210 0.000 1.062 13 V CA -2.051 60.095 62.300 -0.257 0.000 0.901 13 V CB 2.214 33.959 31.823 -0.130 0.000 1.003 13 V HN -0.770 7.230 8.190 -0.148 0.101 0.425 14 G N 4.542 113.232 108.800 -0.184 0.000 2.348 14 G HA2 0.096 4.099 3.960 0.071 0.000 0.296 14 G HA3 0.096 4.224 3.960 0.280 0.000 0.296 14 G C -1.854 173.073 174.900 0.045 0.000 1.258 14 G CA 0.004 45.132 45.100 0.045 0.000 0.868 14 G HN -0.459 7.705 8.290 -0.209 0.000 0.488 15 S N 1.762 117.535 115.700 0.122 0.000 2.415 15 S HA 0.193 4.686 4.470 0.038 0.000 0.313 15 S C 0.087 174.746 174.600 0.099 0.000 1.067 15 S CA -0.574 57.672 58.200 0.076 0.000 1.099 15 S CB -0.120 63.116 63.200 0.060 0.000 0.991 15 S HN 0.151 8.575 8.310 0.189 0.000 0.491 16 I N 7.572 128.180 120.570 0.063 0.000 2.396 16 I HA 0.059 4.304 4.170 0.126 0.000 0.289 16 I C -1.326 174.820 176.117 0.048 0.000 1.056 16 I CA -2.689 58.656 61.300 0.074 0.000 1.365 16 I CB -0.272 37.754 38.000 0.043 0.000 1.407 16 I HN -0.215 8.012 8.210 0.028 0.000 0.509 17 P HA 0.116 4.550 4.420 0.024 0.000 0.276 17 P C -1.951 175.357 177.300 0.014 0.000 1.261 17 P CA -1.127 61.991 63.100 0.030 0.000 0.800 17 P CB 1.093 32.813 31.700 0.033 0.000 1.066 18 A N -2.406 120.415 122.820 0.001 0.000 2.353 18 A HA 0.339 4.858 4.320 -0.022 -0.212 0.299 18 A C -1.181 176.394 177.584 -0.015 0.000 1.089 18 A CA -1.010 51.018 52.037 -0.015 0.000 0.736 18 A CB 2.644 21.631 19.000 -0.021 0.000 1.195 18 A HN -0.098 8.054 8.150 0.003 0.000 0.447 19 G N 1.941 110.728 108.800 -0.022 0.000 3.193 19 G HA2 0.365 4.315 3.960 -0.018 0.000 0.186 19 G HA3 0.365 4.318 3.960 -0.013 0.000 0.186 19 G C -1.896 172.983 174.900 -0.034 0.000 1.536 19 G CA 0.377 45.465 45.100 -0.021 0.000 0.943 19 G HN 0.522 9.178 8.290 -0.029 -0.384 0.781 20 D N 3.541 123.920 120.400 -0.034 0.000 2.295 20 D HA 0.123 4.737 4.640 -0.043 0.000 0.248 20 D C -0.391 175.864 176.300 -0.075 0.000 1.154 20 D CA -0.784 53.188 54.000 -0.045 0.000 0.857 20 D CB 1.312 42.092 40.800 -0.032 0.000 1.117 20 D HN -0.388 7.967 8.370 -0.025 0.000 0.468 21 D N 5.037 125.384 120.400 -0.088 0.000 2.434 21 D HA -0.196 4.350 4.640 -0.157 0.000 0.252 21 D C -0.470 175.733 176.300 -0.162 0.000 1.185 21 D CA 0.657 54.578 54.000 -0.132 0.000 0.886 21 D CB -0.086 40.647 40.800 -0.112 0.000 1.148 21 D HN -0.120 8.208 8.370 -0.070 0.000 0.483 22 V N 3.521 123.284 119.914 -0.252 0.000 2.500 22 V HA -0.049 3.969 4.120 -0.171 0.000 0.243 22 V C 0.448 176.330 176.094 -0.353 0.000 1.039 22 V CA 1.784 63.916 62.300 -0.280 0.000 1.053 22 V CB 0.660 32.294 31.823 -0.313 0.000 0.695 22 V HN 0.482 8.496 8.190 -0.294 0.000 0.463 23 L N -4.836 116.060 121.223 -0.545 0.000 2.464 23 L HA -0.017 4.130 4.340 -0.322 0.000 0.264 23 L C -0.457 176.306 176.870 -0.178 0.000 1.199 23 L CA -0.800 53.795 54.840 -0.408 0.000 0.818 23 L CB 0.256 42.034 42.059 -0.468 0.000 1.102 23 L HN -0.629 7.221 8.230 -0.633 0.000 0.473 24 D N 0.110 120.458 120.400 -0.087 0.000 2.345 24 D HA 0.106 4.711 4.640 -0.058 0.000 0.247 24 D C -0.112 176.161 176.300 -0.045 0.000 1.108 24 D CA -2.047 51.922 54.000 -0.051 0.000 0.894 24 D CB 1.502 42.291 40.800 -0.019 0.000 1.203 24 D HN 0.043 8.381 8.370 -0.053 0.000 0.430 25 P HA -0.179 4.216 4.420 -0.041 0.000 0.220 25 P C -0.549 176.737 177.300 -0.023 0.000 1.144 25 P CA 1.588 64.667 63.100 -0.034 0.000 0.800 25 P CB 0.270 31.952 31.700 -0.029 0.000 0.772 26 D N -4.524 115.866 120.400 -0.017 0.000 2.347 26 D HA -0.090 4.542 4.640 -0.014 0.000 0.215 26 D C 0.179 176.476 176.300 -0.006 0.000 0.976 26 D CA 0.680 54.673 54.000 -0.011 0.000 0.884 26 D CB 0.508 41.303 40.800 -0.008 0.000 0.915 26 D HN -0.259 8.381 8.370 -0.017 -0.280 0.526 27 E N 0.015 120.215 120.200 0.001 0.000 2.338 27 E HA 0.226 4.589 4.350 0.021 0.000 0.272 27 E C -1.678 174.928 176.600 0.010 0.000 1.029 27 E CA -2.603 53.809 56.400 0.021 0.000 0.872 27 E CB -0.730 29.005 29.700 0.058 0.000 1.015 27 E HN -0.335 7.845 8.360 -0.006 0.176 0.417 28 P HA -0.083 4.304 4.420 -0.056 0.000 0.262 28 P C -1.311 175.970 177.300 -0.030 0.000 1.182 28 P CA 0.711 63.789 63.100 -0.036 0.000 0.761 28 P CB 0.102 31.772 31.700 -0.050 0.000 0.795 29 T N -1.237 113.272 114.554 -0.076 0.000 2.896 29 T HA 0.204 4.640 4.350 0.018 -0.075 0.297 29 T C -1.747 172.891 174.700 -0.103 0.000 1.108 29 T CA -1.962 60.115 62.100 -0.038 0.000 1.004 29 T CB 3.639 72.507 68.868 -0.001 0.000 1.159 29 T HN -0.250 7.929 8.240 -0.101 0.000 0.499 30 Y N 0.824 121.160 120.300 0.059 0.000 2.534 30 Y HA 0.211 4.767 4.550 0.010 0.000 0.329 30 Y C -1.693 174.220 175.900 0.022 0.000 1.154 30 Y CA -0.849 57.273 58.100 0.036 0.000 1.192 30 Y CB 3.737 42.236 38.460 0.065 0.000 1.275 30 Y HN 1.030 9.314 8.280 0.202 0.117 0.491 31 D N -1.782 118.761 120.400 0.239 0.000 2.552 31 D HA 0.456 5.151 4.640 0.092 0.000 0.239 31 D C 0.487 176.834 176.300 0.077 0.000 1.139 31 D CA -1.001 53.067 54.000 0.113 0.000 0.914 31 D CB 3.439 44.284 40.800 0.074 0.000 1.461 31 D HN 0.068 8.628 8.370 0.316 0.000 0.462 32 L N 0.204 121.452 121.223 0.043 0.000 1.990 32 L HA -0.253 4.098 4.340 0.018 0.000 0.213 32 L C -0.396 176.476 176.870 0.004 0.000 1.072 32 L CA 5.941 60.793 54.840 0.020 0.000 0.755 32 L CB -2.670 39.398 42.059 0.015 0.000 0.889 32 L HN 0.732 8.985 8.230 0.038 0.000 0.432 33 P HA -0.202 4.215 4.420 -0.005 0.000 0.216 33 P C 1.730 179.028 177.300 -0.005 0.000 1.150 33 P CA 2.880 65.981 63.100 0.002 0.000 0.837 33 P CB -0.557 31.149 31.700 0.010 0.000 0.786 34 R N -2.450 118.063 120.500 0.021 0.000 2.090 34 R HA -0.138 4.395 4.340 0.032 -0.174 0.228 34 R C 2.770 179.009 176.300 -0.102 0.000 1.110 34 R CA 2.447 58.573 56.100 0.043 0.000 0.973 34 R CB -0.860 29.558 30.300 0.196 0.000 0.869 34 R HN -0.764 7.420 8.270 0.041 0.111 0.440 35 V N 0.568 120.372 119.914 -0.184 0.000 2.453 35 V HA -0.467 3.224 4.120 -0.716 0.000 0.247 35 V C 1.265 177.225 176.094 -0.225 0.000 1.048 35 V CA 4.250 66.321 62.300 -0.381 0.000 1.049 35 V CB -0.433 31.232 31.823 -0.264 0.000 0.672 35 V HN 0.312 8.456 8.190 -0.076 0.000 0.457 36 A N 0.062 122.815 122.820 -0.112 0.000 1.908 36 A HA -0.372 3.962 4.320 -0.064 -0.052 0.218 36 A C 1.920 179.457 177.584 -0.078 0.000 1.181 36 A CA 3.305 55.299 52.037 -0.071 0.000 0.627 36 A CB -0.914 18.064 19.000 -0.037 0.000 0.818 36 A HN 0.053 8.154 8.150 -0.083 0.000 0.445 37 E N -1.737 118.417 120.200 -0.077 0.000 2.051 37 E HA -0.337 3.986 4.350 -0.044 0.000 0.192 37 E C 2.366 178.909 176.600 -0.094 0.000 0.991 37 E CA 2.479 58.842 56.400 -0.063 0.000 0.799 37 E CB -0.067 29.613 29.700 -0.033 0.000 0.748 37 E HN -0.296 7.841 8.360 -0.071 0.180 0.449 38 L N -1.289 119.829 121.223 -0.175 0.000 1.994 38 L HA -0.259 3.990 4.340 -0.152 0.000 0.208 38 L C 1.419 178.179 176.870 -0.185 0.000 1.071 38 L CA 2.421 57.119 54.840 -0.237 0.000 0.745 38 L CB 0.211 41.936 42.059 -0.557 0.000 0.892 38 L HN -0.203 7.709 8.230 -0.213 0.191 0.431 39 L N -5.087 116.030 121.223 -0.177 0.000 2.509 39 L HA 0.082 4.369 4.340 -0.090 0.000 0.222 39 L C 0.803 177.637 176.870 -0.060 0.000 1.123 39 L CA 0.144 54.923 54.840 -0.101 0.000 0.856 39 L CB 0.660 42.675 42.059 -0.072 0.000 0.985 39 L HN -0.065 8.040 8.230 -0.209 0.000 0.456 40 G N -1.085 107.678 108.800 -0.061 0.000 2.176 40 G HA2 -0.355 3.598 3.960 -0.037 0.000 0.252 40 G HA3 -0.355 3.586 3.960 -0.032 0.000 0.252 40 G C -0.710 174.173 174.900 -0.028 0.000 1.024 40 G CA 0.542 45.619 45.100 -0.038 0.000 0.755 40 G HN -0.258 7.835 8.290 -0.081 0.148 0.507 41 V N -4.670 115.225 119.914 -0.032 0.000 3.019 41 V HA 0.648 4.760 4.120 -0.014 0.000 0.317 41 V C -2.456 173.628 176.094 -0.017 0.000 1.094 41 V CA -3.917 58.372 62.300 -0.019 0.000 1.000 41 V CB 1.310 33.126 31.823 -0.013 0.000 1.060 41 V HN -0.459 7.684 8.190 -0.045 0.020 0.443 42 P HA 0.044 4.459 4.420 -0.008 0.000 0.272 42 P C 0.169 177.466 177.300 -0.004 0.000 1.240 42 P CA -0.510 62.586 63.100 -0.006 0.000 0.791 42 P CB 0.826 32.525 31.700 -0.002 0.000 0.978 43 V N 1.863 121.775 119.914 -0.003 0.000 2.469 43 V HA -0.431 3.687 4.120 -0.003 0.000 0.251 43 V C 2.030 178.128 176.094 0.006 0.000 1.064 43 V CA 3.963 66.263 62.300 -0.000 0.000 1.066 43 V CB -0.435 31.388 31.823 0.001 0.000 0.667 43 V HN 0.359 8.546 8.190 -0.004 0.000 0.461 44 S N -1.032 114.672 115.700 0.006 0.000 2.382 44 S HA -0.348 4.128 4.470 0.010 0.000 0.228 44 S C 2.005 176.613 174.600 0.015 0.000 1.027 44 S CA 3.542 61.748 58.200 0.009 0.000 0.991 44 S CB -1.011 62.194 63.200 0.008 0.000 0.823 44 S HN 0.353 8.645 8.310 0.004 0.021 0.469 45 K N 1.832 122.241 120.400 0.015 0.000 2.148 45 K HA -0.214 4.122 4.320 0.027 0.000 0.204 45 K C 2.228 178.848 176.600 0.034 0.000 1.050 45 K CA 2.830 59.131 56.287 0.023 0.000 0.942 45 K CB -0.053 32.458 32.500 0.018 0.000 0.724 45 K HN -0.624 7.536 8.250 0.010 0.097 0.446 46 V N -0.091 119.839 119.914 0.027 0.000 2.343 46 V HA -0.515 3.638 4.120 0.055 0.000 0.247 46 V C 1.449 177.568 176.094 0.042 0.000 1.051 46 V CA 4.322 66.645 62.300 0.038 0.000 1.036 46 V CB -0.215 31.621 31.823 0.022 0.000 0.654 46 V HN -0.548 7.569 8.190 0.016 0.082 0.451 47 A N -1.732 121.105 122.820 0.028 0.000 1.933 47 A HA -0.352 3.981 4.320 0.022 0.000 0.218 47 A C 2.221 179.820 177.584 0.026 0.000 1.175 47 A CA 3.318 55.369 52.037 0.023 0.000 0.628 47 A CB -0.840 18.169 19.000 0.015 0.000 0.814 47 A HN 0.257 8.421 8.150 0.022 0.000 0.444 48 Q N -2.218 117.602 119.800 0.032 0.000 2.084 48 Q HA -0.389 3.963 4.340 0.021 0.000 0.202 48 Q C 2.871 178.904 176.000 0.055 0.000 0.978 48 Q CA 2.806 58.630 55.803 0.036 0.000 0.844 48 Q CB -0.807 27.955 28.738 0.040 0.000 0.898 48 Q HN -0.246 7.932 8.270 0.031 0.111 0.426 49 Q N -1.171 118.685 119.800 0.093 0.000 2.096 49 Q HA -0.283 4.232 4.340 0.293 0.000 0.204 49 Q C 2.768 178.819 176.000 0.086 0.000 0.982 49 Q CA 2.489 58.391 55.803 0.164 0.000 0.850 49 Q CB -0.516 28.317 28.738 0.158 0.000 0.901 49 Q HN -0.231 8.008 8.270 0.080 0.079 0.422 50 L N -0.166 121.086 121.223 0.049 0.000 2.083 50 L HA -0.175 4.360 4.340 0.018 -0.183 0.209 50 L C 2.095 178.956 176.870 -0.016 0.000 1.083 50 L CA 2.292 57.141 54.840 0.015 0.000 0.752 50 L CB -0.274 41.792 42.059 0.013 0.000 0.899 50 L HN -0.388 7.874 8.230 0.054 0.000 0.433 51 R N -3.751 116.738 120.500 -0.017 0.000 2.148 51 R HA -0.200 4.120 4.340 -0.033 0.000 0.223 51 R C 2.253 178.499 176.300 -0.091 0.000 1.088 51 R CA 1.238 57.315 56.100 -0.037 0.000 0.985 51 R CB -0.920 29.369 30.300 -0.018 0.000 0.880 51 R HN -0.147 8.034 8.270 0.002 0.091 0.451 52 E N -3.929 116.195 120.200 -0.127 0.000 2.489 52 E HA 0.082 4.306 4.350 -0.211 0.000 0.193 52 E C 0.133 176.496 176.600 -0.395 0.000 1.057 52 E CA -0.841 55.398 56.400 -0.270 0.000 0.866 52 E CB 0.064 29.557 29.700 -0.345 0.000 0.916 52 E HN -0.256 7.908 8.360 -0.076 0.151 0.500 53 G N -1.598 107.054 108.800 -0.247 0.000 2.225 53 G HA2 -0.429 3.467 3.960 -0.107 0.000 0.264 53 G HA3 -0.429 3.548 3.960 -0.235 -0.158 0.264 53 G C -0.180 174.642 174.900 -0.130 0.000 1.060 53 G CA 0.924 45.910 45.100 -0.189 0.000 0.833 53 G HN -0.366 7.642 8.290 -0.159 0.187 0.498 54 H N -2.073 116.993 119.070 -0.005 0.000 2.595 54 H HA 0.039 4.597 4.556 0.002 0.000 0.265 54 H C -1.423 173.909 175.328 0.006 0.000 0.953 54 H CA 0.537 56.585 56.048 0.000 0.000 1.197 54 H CB 1.461 31.221 29.762 -0.003 0.000 1.438 54 H HN 0.317 8.570 8.280 -0.044 0.000 0.531 55 L N -4.125 117.171 121.223 0.123 0.000 2.568 55 L HA 0.266 4.681 4.340 0.125 0.000 0.257 55 L C -2.474 174.407 176.870 0.017 0.000 1.024 55 L CA -0.975 53.906 54.840 0.068 0.000 0.854 55 L CB 3.730 45.801 42.059 0.020 0.000 1.460 55 L HN -0.919 7.321 8.230 0.086 0.042 0.409 56 V N 1.399 121.244 119.914 -0.114 0.000 2.876 56 V HA 0.201 4.280 4.120 -0.067 0.000 0.312 56 V C -2.106 173.820 176.094 -0.280 0.000 1.085 56 V CA -0.814 61.385 62.300 -0.169 0.000 0.945 56 V CB 3.547 35.288 31.823 -0.136 0.000 1.017 56 V HN 0.189 8.232 8.190 -0.245 0.000 0.428 57 A N 2.980 125.703 122.820 -0.162 0.000 2.454 57 A HA 0.762 5.083 4.320 -0.179 -0.109 0.302 57 A C -2.380 175.139 177.584 -0.109 0.000 1.079 57 A CA -1.597 50.360 52.037 -0.134 0.000 0.731 57 A CB 3.271 22.233 19.000 -0.064 0.000 1.299 57 A HN 0.307 8.394 8.150 -0.104 0.000 0.413 58 V N -4.834 115.017 119.914 -0.105 0.000 3.126 58 V HA 0.447 4.526 4.120 -0.070 0.000 0.314 58 V C -2.132 173.925 176.094 -0.062 0.000 1.138 58 V CA -2.654 59.594 62.300 -0.087 0.000 1.034 58 V CB 3.901 35.654 31.823 -0.117 0.000 1.075 58 V HN 0.859 8.986 8.190 -0.106 0.000 0.442 59 R N 1.088 121.557 120.500 -0.052 0.000 2.343 59 R HA 0.897 5.459 4.340 -0.033 -0.242 0.320 59 R C -1.407 174.868 176.300 -0.042 0.000 0.956 59 R CA -1.680 54.397 56.100 -0.038 0.000 0.836 59 R CB 2.725 33.008 30.300 -0.028 0.000 1.151 59 R HN 0.151 8.388 8.270 -0.055 0.000 0.450 60 R N 4.265 124.743 120.500 -0.037 0.000 2.337 60 R HA 0.569 5.042 4.340 -0.041 -0.157 0.319 60 R C -0.206 176.079 176.300 -0.026 0.000 0.954 60 R CA -1.387 54.691 56.100 -0.037 0.000 0.840 60 R CB 1.289 31.564 30.300 -0.041 0.000 1.164 60 R HN 0.829 8.977 8.270 -0.032 0.102 0.472 61 A N 4.729 127.534 122.820 -0.024 0.000 4.284 61 A HA -0.367 3.943 4.320 -0.017 0.000 0.264 61 A C -1.226 176.349 177.584 -0.014 0.000 0.856 61 A CA 1.715 53.742 52.037 -0.018 0.000 1.165 61 A CB -1.515 17.476 19.000 -0.016 0.000 1.059 61 A HN 1.041 9.175 8.150 -0.027 0.000 0.803 62 G N -5.635 103.156 108.800 -0.015 0.000 3.246 62 G HA2 -0.142 3.811 3.960 -0.012 0.000 0.218 62 G HA3 -0.142 3.812 3.960 -0.010 0.000 0.218 62 G C -0.592 174.302 174.900 -0.011 0.000 0.978 62 G CA -0.451 44.642 45.100 -0.012 0.000 0.825 62 G HN -0.250 7.865 8.290 -0.018 0.164 0.546 63 G N 0.359 109.152 108.800 -0.012 0.000 2.400 63 G HA2 0.329 4.285 3.960 -0.006 0.000 0.301 63 G HA3 0.329 4.284 3.960 -0.008 0.000 0.301 63 G C -2.331 172.562 174.900 -0.012 0.000 1.154 63 G CA -1.111 43.984 45.100 -0.009 0.000 0.852 63 G HN 0.047 8.232 8.290 -0.014 0.096 0.511 64 V N 4.178 124.087 119.914 -0.007 0.000 2.383 64 V HA 0.500 4.795 4.120 -0.019 -0.186 0.275 64 V C -0.223 175.870 176.094 -0.001 0.000 1.036 64 V CA -0.427 61.867 62.300 -0.010 0.000 0.889 64 V CB 0.386 32.206 31.823 -0.006 0.000 0.985 64 V HN 0.143 8.332 8.190 -0.003 0.000 0.459 65 V N 0.956 120.864 119.914 -0.010 0.000 3.040 65 V HA 0.848 5.086 4.120 0.039 -0.095 0.312 65 V C -1.894 174.195 176.094 -0.008 0.000 1.115 65 V CA -3.417 58.889 62.300 0.009 0.000 0.998 65 V CB 4.136 35.961 31.823 0.003 0.000 1.042 65 V HN 0.930 9.103 8.190 -0.028 0.000 0.433 66 I N 0.342 120.943 120.570 0.051 0.000 2.447 66 I HA 0.660 4.757 4.170 -0.123 0.000 0.287 66 I C -2.407 173.789 176.117 0.132 0.000 1.023 66 I CA -3.558 57.758 61.300 0.028 0.000 1.083 66 I CB 3.234 41.313 38.000 0.132 0.000 1.245 66 I HN 0.904 9.067 8.210 0.114 0.115 0.434 67 P HA 0.050 4.577 4.420 0.177 0.000 0.264 67 P C 0.769 178.323 177.300 0.423 0.000 1.193 67 P CA -0.124 63.118 63.100 0.236 0.000 0.763 67 P CB 0.179 32.122 31.700 0.405 0.000 0.810 68 Q N 4.932 124.910 119.800 0.295 0.000 2.173 68 Q HA -0.376 4.171 4.340 0.344 0.000 0.208 68 Q C 2.082 178.375 176.000 0.488 0.000 0.989 68 Q CA 3.530 59.503 55.803 0.284 0.000 0.872 68 Q CB -0.579 28.145 28.738 -0.022 0.000 0.909 68 Q HN -0.009 8.354 8.270 0.154 0.000 0.420 69 V N -4.617 115.541 119.914 0.406 0.000 3.078 69 V HA -0.210 4.146 4.120 0.393 0.000 0.265 69 V C 1.248 177.548 176.094 0.344 0.000 1.122 69 V CA 2.015 64.532 62.300 0.362 0.000 1.141 69 V CB -1.252 30.673 31.823 0.171 0.000 0.735 69 V HN -0.093 8.284 8.190 0.367 0.033 0.498 70 F N -0.058 119.987 119.950 0.159 0.000 2.661 70 F HA -0.141 4.346 4.527 -0.067 0.000 0.298 70 F C -1.093 174.546 175.800 -0.268 0.000 1.137 70 F CA 2.589 60.542 58.000 -0.079 0.000 1.454 70 F CB 0.255 39.157 39.000 -0.163 0.000 1.103 70 F HN -0.492 8.069 8.300 0.717 0.169 0.577 71 F N -2.261 117.844 119.950 0.259 0.000 2.492 71 F HA 0.589 5.303 4.527 0.064 -0.148 0.327 71 F C 0.038 175.837 175.800 -0.002 0.000 1.079 71 F CA -1.680 56.400 58.000 0.134 0.000 0.967 71 F CB 2.942 42.069 39.000 0.211 0.000 1.169 71 F HN -0.505 7.968 8.300 0.572 0.170 0.472 72 T N -1.296 113.268 114.554 0.016 0.000 2.732 72 T HA 0.005 3.712 4.350 -1.071 0.000 0.287 72 T C 1.703 176.409 174.700 0.010 0.000 0.993 72 T CA -1.059 60.847 62.100 -0.324 0.000 0.966 72 T CB 0.962 69.703 68.868 -0.212 0.000 1.047 72 T HN 0.853 9.044 8.240 0.104 0.111 0.527 73 N N 0.568 119.311 118.700 0.072 0.000 2.453 73 N HA -0.243 4.646 4.740 0.248 0.000 0.183 73 N C 0.422 175.997 175.510 0.109 0.000 1.041 73 N CA 2.296 55.459 53.050 0.189 0.000 0.900 73 N CB -0.372 38.228 38.487 0.188 0.000 0.961 73 N HN 0.571 8.907 8.380 -0.073 0.000 0.443 74 S N -3.432 112.313 115.700 0.076 0.000 2.575 74 S HA 0.133 4.640 4.470 0.061 0.000 0.215 74 S C 0.592 175.235 174.600 0.072 0.000 0.966 74 S CA -0.050 58.190 58.200 0.066 0.000 0.911 74 S CB 0.175 63.408 63.200 0.055 0.000 0.780 74 S HN -0.458 7.830 8.310 0.047 0.050 0.514 75 G N 2.437 111.303 108.800 0.109 0.000 2.176 75 G HA2 -0.496 3.545 3.960 0.136 0.000 0.252 75 G HA3 -0.496 3.485 3.960 0.035 0.000 0.252 75 G C -1.963 173.023 174.900 0.144 0.000 1.024 75 G CA 0.416 45.575 45.100 0.099 0.000 0.755 75 G HN 0.082 8.253 8.290 0.131 0.199 0.507 76 Q N -2.030 117.887 119.800 0.195 0.000 2.297 76 Q HA 0.376 4.835 4.340 0.199 0.000 0.268 76 Q C -1.273 174.865 176.000 0.229 0.000 1.045 76 Q CA -2.186 53.732 55.803 0.192 0.000 0.861 76 Q CB 3.902 32.690 28.738 0.084 0.000 1.344 76 Q HN -0.523 7.816 8.270 0.156 0.024 0.452 77 V N 3.112 123.101 119.914 0.124 0.000 2.715 77 V HA -0.102 4.014 4.120 -0.244 -0.142 0.299 77 V C 0.093 176.147 176.094 -0.066 0.000 1.054 77 V CA 0.645 62.893 62.300 -0.085 0.000 1.077 77 V CB 0.456 32.199 31.823 -0.134 0.000 0.972 77 V HN 0.298 8.561 8.190 0.122 0.000 0.484 78 V N 5.106 124.951 119.914 -0.115 0.000 2.540 78 V HA -0.225 3.867 4.120 -0.046 0.000 0.297 78 V C 1.496 177.568 176.094 -0.036 0.000 1.024 78 V CA 0.767 63.017 62.300 -0.082 0.000 1.105 78 V CB -0.627 31.109 31.823 -0.145 0.000 0.938 78 V HN -0.309 7.774 8.190 -0.178 0.000 0.482 79 K N 9.062 129.465 120.400 0.005 0.000 2.063 79 K HA -0.415 3.902 4.320 -0.006 0.000 0.208 79 K C 0.712 177.321 176.600 0.015 0.000 1.048 79 K CA 3.220 59.511 56.287 0.007 0.000 0.928 79 K CB -0.033 32.472 32.500 0.009 0.000 0.713 79 K HN 0.776 9.049 8.250 0.038 0.000 0.442 80 S N -3.291 112.419 115.700 0.018 0.000 2.593 80 S HA 0.013 4.500 4.470 0.028 0.000 0.217 80 S C 1.255 175.867 174.600 0.019 0.000 0.966 80 S CA 0.067 58.281 58.200 0.022 0.000 0.914 80 S CB -0.500 62.715 63.200 0.025 0.000 0.776 80 S HN -0.429 7.896 8.310 0.024 0.000 0.523 81 L N 2.924 124.143 121.223 -0.006 0.000 2.005 81 L HA 0.012 4.332 4.340 -0.033 0.000 0.207 81 L C -1.901 174.998 176.870 0.048 0.000 1.072 81 L CA 5.256 60.081 54.840 -0.024 0.000 0.744 81 L CB -1.785 40.207 42.059 -0.112 0.000 0.895 81 L HN -0.482 7.541 8.230 -0.016 0.198 0.433 82 P HA -0.098 4.506 4.420 0.106 -0.120 0.221 82 P C 1.598 178.948 177.300 0.082 0.000 1.145 82 P CA 2.704 65.870 63.100 0.109 0.000 0.795 82 P CB -0.604 31.218 31.700 0.203 0.000 0.775 83 G N -2.400 106.443 108.800 0.072 0.000 2.402 83 G HA2 -0.228 3.768 3.960 0.058 0.000 0.216 83 G HA3 -0.228 3.799 3.960 0.052 -0.035 0.216 83 G C 1.002 175.951 174.900 0.081 0.000 1.162 83 G CA 1.818 46.956 45.100 0.063 0.000 0.777 83 G HN -0.018 8.169 8.290 0.065 0.142 0.539 84 L N 0.522 121.803 121.223 0.097 0.000 2.093 84 L HA -0.209 4.201 4.340 0.117 0.000 0.208 84 L C 1.641 178.623 176.870 0.187 0.000 1.085 84 L CA 2.891 57.818 54.840 0.145 0.000 0.755 84 L CB -0.820 41.359 42.059 0.199 0.000 0.904 84 L HN -0.436 7.753 8.230 0.081 0.090 0.435 85 L N -1.637 119.687 121.223 0.169 0.000 2.083 85 L HA -0.437 4.044 4.340 0.236 0.000 0.209 85 L C 2.522 179.501 176.870 0.182 0.000 1.083 85 L CA 3.167 58.117 54.840 0.183 0.000 0.752 85 L CB -1.050 41.089 42.059 0.133 0.000 0.899 85 L HN -0.048 8.265 8.230 0.138 0.000 0.433 86 T N 1.076 115.709 114.554 0.131 0.000 2.652 86 T HA -0.397 4.023 4.350 0.116 0.000 0.267 86 T C 1.641 176.451 174.700 0.183 0.000 1.039 86 T CA 5.239 67.415 62.100 0.128 0.000 1.153 86 T CB -0.385 68.528 68.868 0.076 0.000 0.863 86 T HN -0.046 8.142 8.240 0.108 0.116 0.428 87 I N 1.172 121.840 120.570 0.163 0.000 2.252 87 I HA -0.297 3.974 4.170 0.169 0.000 0.245 87 I C 1.048 177.330 176.117 0.276 0.000 1.102 87 I CA 2.593 64.004 61.300 0.185 0.000 1.385 87 I CB -0.418 37.656 38.000 0.124 0.000 1.064 87 I HN -0.770 7.523 8.210 0.138 0.000 0.414 88 L N -1.156 120.230 121.223 0.272 0.000 2.093 88 L HA -0.409 4.148 4.340 0.363 0.000 0.208 88 L C 2.162 179.263 176.870 0.384 0.000 1.085 88 L CA 2.858 57.907 54.840 0.349 0.000 0.755 88 L CB -2.181 40.094 42.059 0.360 0.000 0.904 88 L HN 0.108 8.483 8.230 0.241 0.000 0.435 89 H N 1.358 120.560 119.070 0.221 0.000 2.353 89 H HA -0.339 4.314 4.556 0.162 0.000 0.300 89 H C 2.102 177.524 175.328 0.156 0.000 1.090 89 H CA 4.190 60.336 56.048 0.163 0.000 1.327 89 H CB 0.391 30.219 29.762 0.111 0.000 1.383 89 H HN 0.383 8.781 8.280 0.375 0.108 0.508 90 D N -1.009 119.511 120.400 0.200 0.000 2.178 90 D HA -0.146 4.523 4.640 0.048 0.000 0.202 90 D C 2.018 178.458 176.300 0.233 0.000 0.974 90 D CA 2.190 56.288 54.000 0.163 0.000 0.841 90 D CB -0.024 40.888 40.800 0.187 0.000 0.953 90 D HN -0.389 8.155 8.370 0.290 0.000 0.478 91 G N -3.846 105.140 108.800 0.309 0.000 2.813 91 G HA2 0.040 4.038 3.960 0.064 0.000 0.209 91 G HA3 0.040 4.179 3.960 0.298 0.000 0.209 91 G C 0.022 174.880 174.900 -0.071 0.000 1.150 91 G CA -0.282 44.923 45.100 0.176 0.000 0.785 91 G HN -0.409 7.980 8.290 0.355 0.114 0.535 92 G N -0.286 108.486 108.800 -0.046 0.000 2.182 92 G HA2 -0.368 3.560 3.960 -0.158 0.000 0.248 92 G HA3 -0.368 3.458 3.960 -0.224 0.000 0.248 92 G C -0.343 174.433 174.900 -0.207 0.000 1.042 92 G CA 0.104 45.102 45.100 -0.170 0.000 0.775 92 G HN -0.577 7.528 8.290 0.033 0.205 0.501 93 Y N 0.867 121.199 120.300 0.054 0.000 2.327 93 Y HA -0.051 4.542 4.550 0.072 0.000 0.336 93 Y C -0.291 175.675 175.900 0.110 0.000 1.035 93 Y CA 0.375 58.534 58.100 0.099 0.000 1.165 93 Y CB 0.717 39.279 38.460 0.170 0.000 1.181 93 Y HN -0.037 8.415 8.280 0.287 0.000 0.494 94 R N 3.468 124.094 120.500 0.209 0.000 2.652 94 R HA -0.001 4.418 4.340 0.131 0.000 0.271 94 R C 0.333 176.724 176.300 0.150 0.000 1.129 94 R CA -0.665 55.521 56.100 0.143 0.000 1.200 94 R CB 1.197 31.546 30.300 0.081 0.000 1.146 94 R HN 0.297 8.677 8.270 0.184 0.000 0.581 95 D N -1.277 119.179 120.400 0.094 0.000 2.116 95 D HA -0.319 4.366 4.640 0.076 0.000 0.193 95 D C 1.515 177.831 176.300 0.027 0.000 0.998 95 D CA 3.993 58.026 54.000 0.055 0.000 0.836 95 D CB -1.079 39.727 40.800 0.010 0.000 0.951 95 D HN 0.474 8.889 8.370 0.076 0.000 0.449 96 T N 0.939 115.507 114.554 0.023 0.000 2.746 96 T HA -0.286 4.039 4.350 -0.042 0.000 0.267 96 T C 2.004 176.717 174.700 0.020 0.000 1.039 96 T CA 4.163 66.263 62.100 -0.000 0.000 1.142 96 T CB -0.568 68.305 68.868 0.008 0.000 0.866 96 T HN 0.035 8.294 8.240 0.032 0.000 0.444 97 E N 0.447 120.706 120.200 0.098 0.000 2.106 97 E HA -0.254 4.191 4.350 0.159 0.000 0.192 97 E C 2.052 178.671 176.600 0.032 0.000 0.984 97 E CA 2.636 59.141 56.400 0.174 0.000 0.806 97 E CB -0.806 29.131 29.700 0.396 0.000 0.750 97 E HN -0.758 7.570 8.360 0.121 0.105 0.458 98 I N -0.324 120.249 120.570 0.004 0.000 2.179 98 I HA -0.413 3.667 4.170 -0.150 0.000 0.242 98 I C 2.437 178.151 176.117 -0.672 0.000 1.088 98 I CA 2.507 63.667 61.300 -0.234 0.000 1.357 98 I CB -0.876 37.141 38.000 0.029 0.000 1.051 98 I HN -0.189 7.985 8.210 0.091 0.091 0.409 99 M N -3.061 116.401 119.600 -0.229 0.000 2.394 99 M HA -0.319 4.226 4.480 0.109 0.000 0.264 99 M C 1.961 178.219 176.300 -0.070 0.000 1.073 99 M CA 3.157 58.442 55.300 -0.024 0.000 1.111 99 M CB -0.484 32.109 32.600 -0.012 0.000 1.401 99 M HN -0.297 7.931 8.290 -0.103 0.000 0.448 100 R N 1.535 121.930 120.500 -0.175 0.000 2.088 100 R HA -0.401 3.937 4.340 -0.003 0.000 0.232 100 R C 1.962 178.275 176.300 0.022 0.000 1.136 100 R CA 4.324 60.400 56.100 -0.040 0.000 0.926 100 R CB -0.064 30.260 30.300 0.041 0.000 0.837 100 R HN -0.161 7.830 8.270 -0.200 0.159 0.429 101 W N -4.320 117.029 121.300 0.082 0.000 2.402 101 W HA -0.096 4.589 4.660 0.043 0.000 0.286 101 W C 2.224 178.777 176.519 0.057 0.000 1.221 101 W CA 1.157 58.529 57.345 0.045 0.000 1.257 101 W CB -0.763 28.688 29.460 -0.015 0.000 1.120 101 W HN -0.565 7.431 8.180 -0.305 0.000 0.551 102 L N 1.675 122.730 121.223 -0.280 0.000 2.093 102 L HA -0.281 4.055 4.340 -0.007 0.000 0.208 102 L C 0.576 177.356 176.870 -0.150 0.000 1.085 102 L CA 2.448 57.125 54.840 -0.272 0.000 0.755 102 L CB -0.587 41.075 42.059 -0.661 0.000 0.904 102 L HN -0.805 6.883 8.230 -0.858 0.026 0.435 103 F N -7.163 112.725 119.950 -0.103 0.000 2.765 103 F HA 0.087 4.597 4.527 -0.028 0.000 0.302 103 F C -0.160 175.638 175.800 -0.003 0.000 1.111 103 F CA 0.362 58.340 58.000 -0.038 0.000 1.359 103 F CB 0.112 39.092 39.000 -0.034 0.000 1.097 103 F HN -0.330 8.035 8.300 0.271 0.098 0.577 104 T N 4.430 119.080 114.554 0.159 0.000 2.729 104 T HA 0.237 4.656 4.350 0.116 0.000 0.296 104 T C -1.913 172.838 174.700 0.085 0.000 0.928 104 T CA -1.116 61.056 62.100 0.121 0.000 1.045 104 T CB 0.370 69.315 68.868 0.128 0.000 0.902 104 T HN -0.804 7.347 8.240 0.154 0.181 0.500 105 P HA -0.059 4.569 4.420 0.026 -0.192 0.267 105 P C -1.418 175.906 177.300 0.041 0.000 1.209 105 P CA -0.113 63.010 63.100 0.038 0.000 0.763 105 P CB 0.558 32.276 31.700 0.030 0.000 0.816 106 D N 4.491 124.912 120.400 0.035 0.000 2.233 106 D HA 0.321 4.984 4.640 0.039 0.000 0.240 106 D C 0.105 176.417 176.300 0.021 0.000 1.074 106 D CA -3.678 50.343 54.000 0.034 0.000 0.838 106 D CB 2.475 43.296 40.800 0.036 0.000 1.124 106 D HN -0.158 8.229 8.370 0.028 0.000 0.475 107 P HA -0.057 4.445 4.420 0.012 -0.075 0.218 107 P C -0.283 177.023 177.300 0.009 0.000 1.149 107 P CA 1.648 64.756 63.100 0.013 0.000 0.817 107 P CB 0.274 31.982 31.700 0.014 0.000 0.785 108 S N -3.705 112.000 115.700 0.009 0.000 2.605 108 S HA -0.060 4.412 4.470 0.004 0.000 0.217 108 S C -0.424 174.178 174.600 0.004 0.000 0.958 108 S CA -0.288 57.914 58.200 0.005 0.000 0.919 108 S CB -0.127 63.074 63.200 0.002 0.000 0.780 108 S HN -0.489 7.948 8.310 0.011 -0.121 0.507 109 L N 2.703 123.929 121.223 0.006 0.000 2.282 109 L HA 0.293 4.635 4.340 0.002 0.000 0.288 109 L C -2.187 174.685 176.870 0.003 0.000 1.033 109 L CA -0.181 54.662 54.840 0.005 0.000 0.807 109 L CB 1.813 43.877 42.059 0.008 0.000 1.209 109 L HN -0.475 7.578 8.230 0.009 0.183 0.423 110 T N 8.506 123.060 114.554 0.001 0.000 2.906 110 T HA 0.590 5.153 4.350 -0.001 -0.214 0.302 110 T C -1.174 173.526 174.700 -0.001 0.000 1.002 110 T CA -0.714 61.386 62.100 -0.000 0.000 0.988 110 T CB 0.527 69.395 68.868 0.000 0.000 0.972 110 T HN 0.171 8.412 8.240 0.001 0.000 0.447 111 I N 1.769 122.337 120.570 -0.003 0.000 3.042 111 I HA 0.550 4.719 4.170 -0.001 0.000 0.310 111 I C -2.027 174.087 176.117 -0.006 0.000 1.117 111 I CA -2.929 58.369 61.300 -0.004 0.000 1.003 111 I CB 4.023 42.019 38.000 -0.007 0.000 1.228 111 I HN 0.661 8.868 8.210 -0.005 0.000 0.443 112 T N 1.770 116.321 114.554 -0.004 0.000 2.889 112 T HA 0.159 4.676 4.350 -0.006 -0.171 0.291 112 T C -0.329 174.364 174.700 -0.013 0.000 0.995 112 T CA -0.544 61.553 62.100 -0.005 0.000 1.092 112 T CB 1.095 69.963 68.868 0.001 0.000 0.954 112 T HN -0.065 8.356 8.240 -0.001 -0.181 0.506 113 R N 5.696 126.186 120.500 -0.018 0.000 2.491 113 R HA -0.146 4.170 4.340 -0.039 0.000 0.283 113 R C -0.601 175.680 176.300 -0.032 0.000 1.072 113 R CA -0.442 55.639 56.100 -0.031 0.000 1.048 113 R CB 1.064 31.345 30.300 -0.031 0.000 0.983 113 R HN -0.045 8.216 8.270 -0.014 0.000 0.450 114 D N 6.041 126.410 120.400 -0.051 0.000 2.450 114 D HA -0.203 4.430 4.640 -0.012 0.000 0.247 114 D C 0.727 177.003 176.300 -0.041 0.000 1.162 114 D CA 1.922 55.897 54.000 -0.042 0.000 0.879 114 D CB 0.477 41.237 40.800 -0.067 0.000 1.163 114 D HN -0.374 8.159 8.370 -0.070 -0.206 0.472 115 G N 3.629 112.423 108.800 -0.010 0.000 2.232 115 G HA2 -0.377 3.589 3.960 0.010 0.000 0.226 115 G HA3 -0.377 3.573 3.960 -0.018 0.000 0.226 115 G C -0.682 174.215 174.900 -0.004 0.000 0.996 115 G CA -0.336 44.761 45.100 -0.005 0.000 0.626 115 G HN 0.306 8.599 8.290 0.006 0.000 0.509 116 S N -0.642 115.053 115.700 -0.008 0.000 2.786 116 S HA 0.317 4.784 4.470 -0.004 0.000 0.307 116 S C -0.287 174.313 174.600 -0.000 0.000 1.121 116 S CA -1.781 56.416 58.200 -0.006 0.000 0.975 116 S CB 1.129 64.322 63.200 -0.012 0.000 1.220 116 S HN -0.490 7.623 8.310 -0.013 0.189 0.550 117 R N -2.120 118.380 120.500 -0.000 0.000 2.369 117 R HA 0.157 4.500 4.340 0.005 0.000 0.210 117 R C -0.084 176.216 176.300 0.001 0.000 0.881 117 R CA -0.263 55.839 56.100 0.003 0.000 1.031 117 R CB 0.649 30.951 30.300 0.003 0.000 1.184 117 R HN 0.100 8.369 8.270 -0.002 0.000 0.581 118 D N 3.243 123.642 120.400 -0.002 0.000 2.329 118 D HA 0.058 4.698 4.640 -0.001 0.000 0.246 118 D C -1.679 174.619 176.300 -0.004 0.000 1.111 118 D CA 0.686 54.684 54.000 -0.003 0.000 0.941 118 D CB 2.257 43.055 40.800 -0.004 0.000 1.169 118 D HN -0.639 7.729 8.370 -0.003 0.000 0.441 119 A N -0.007 122.811 122.820 -0.003 0.000 2.306 119 A HA 0.286 4.747 4.320 -0.004 -0.144 0.314 119 A C -0.475 177.106 177.584 -0.004 0.000 1.164 119 A CA -0.953 51.082 52.037 -0.003 0.000 0.822 119 A CB 1.585 20.585 19.000 -0.001 0.000 1.130 119 A HN 0.160 8.309 8.150 -0.002 0.000 0.496 120 V N 3.770 123.680 119.914 -0.006 0.000 2.443 120 V HA 0.185 4.303 4.120 -0.004 0.000 0.293 120 V C -1.413 174.679 176.094 -0.004 0.000 1.021 120 V CA -0.956 61.341 62.300 -0.006 0.000 0.848 120 V CB 2.763 34.581 31.823 -0.010 0.000 0.998 120 V HN 1.101 9.172 8.190 -0.006 0.115 0.424 121 S N 7.270 122.970 115.700 -0.001 0.000 2.537 121 S HA 0.008 4.626 4.470 0.001 -0.148 0.275 121 S C 0.121 174.723 174.600 0.002 0.000 1.272 121 S CA -0.145 58.055 58.200 0.001 0.000 1.050 121 S CB 0.495 63.696 63.200 0.002 0.000 0.961 121 S HN 0.260 8.570 8.310 -0.001 0.000 0.496 122 N N 4.418 123.121 118.700 0.005 0.000 2.688 122 N HA -0.537 4.433 4.740 0.011 -0.223 0.261 122 N C -1.835 173.678 175.510 0.006 0.000 1.116 122 N CA 0.618 53.673 53.050 0.008 0.000 0.689 122 N CB -0.388 38.105 38.487 0.010 0.000 0.882 122 N HN 0.322 8.704 8.380 0.004 0.000 0.554 123 A N 0.534 123.355 122.820 0.002 0.000 2.386 123 A HA 0.383 4.700 4.320 -0.005 0.000 0.308 123 A C -2.265 175.313 177.584 -0.009 0.000 1.128 123 A CA -1.369 50.664 52.037 -0.007 0.000 0.789 123 A CB 2.774 21.765 19.000 -0.016 0.000 1.325 123 A HN -0.290 7.862 8.150 0.003 0.000 0.437 124 R N -2.069 118.414 120.500 -0.028 0.000 2.389 124 R HA 0.212 4.540 4.340 -0.020 0.000 0.295 124 R C -1.225 175.031 176.300 -0.074 0.000 1.075 124 R CA -1.419 54.650 56.100 -0.052 0.000 1.005 124 R CB -1.048 29.195 30.300 -0.095 0.000 0.987 124 R HN 0.323 8.573 8.270 -0.032 0.000 0.452 125 P HA -0.185 4.227 4.420 -0.014 0.000 0.223 125 P C 0.262 177.502 177.300 -0.099 0.000 1.144 125 P CA 2.326 65.408 63.100 -0.031 0.000 0.783 125 P CB -0.323 31.414 31.700 0.061 0.000 0.771 126 V N -1.401 118.387 119.914 -0.209 0.000 2.332 126 V HA -0.538 3.405 4.120 -0.294 0.000 0.248 126 V C 1.704 177.710 176.094 -0.147 0.000 1.055 126 V CA 4.989 67.124 62.300 -0.275 0.000 1.038 126 V CB -0.406 31.139 31.823 -0.463 0.000 0.651 126 V HN -0.562 7.421 8.190 -0.240 0.063 0.450 127 D N -0.937 119.386 120.400 -0.128 0.000 2.219 127 D HA -0.275 4.305 4.640 -0.099 0.000 0.205 127 D C 1.706 177.980 176.300 -0.044 0.000 0.970 127 D CA 3.883 57.830 54.000 -0.089 0.000 0.851 127 D CB -0.449 40.294 40.800 -0.094 0.000 0.943 127 D HN -0.470 7.814 8.370 -0.142 0.000 0.488 128 A N -0.045 122.748 122.820 -0.044 0.000 1.858 128 A HA -0.285 4.025 4.320 -0.016 0.000 0.216 128 A C 1.654 179.222 177.584 -0.026 0.000 1.190 128 A CA 3.182 55.204 52.037 -0.024 0.000 0.617 128 A CB -0.197 18.794 19.000 -0.015 0.000 0.827 128 A HN -0.721 7.268 8.150 -0.059 0.125 0.443 129 L N -4.405 116.791 121.223 -0.045 0.000 2.141 129 L HA -0.283 4.120 4.340 -0.034 -0.083 0.209 129 L C 2.506 179.303 176.870 -0.122 0.000 1.094 129 L CA 3.471 58.272 54.840 -0.065 0.000 0.763 129 L CB -0.978 41.025 42.059 -0.092 0.000 0.908 129 L HN -0.348 7.848 8.230 -0.057 0.000 0.437 130 H N -0.237 118.713 119.070 -0.199 0.000 2.491 130 H HA -0.268 4.138 4.556 -0.249 0.000 0.290 130 H C 0.000 175.138 175.328 -0.317 0.000 1.050 130 H CA 2.720 58.629 56.048 -0.232 0.000 1.309 130 H CB 0.660 30.329 29.762 -0.155 0.000 1.392 130 H HN 0.042 8.314 8.280 0.016 0.017 0.554 131 A N -4.187 118.580 122.820 -0.089 0.000 2.460 131 A HA 0.114 4.368 4.320 -0.110 0.000 0.258 131 A C -0.997 176.551 177.584 -0.060 0.000 1.300 131 A CA -0.716 51.267 52.037 -0.089 0.000 0.913 131 A CB -0.359 18.637 19.000 -0.007 0.000 1.031 131 A HN -0.790 7.189 8.150 -0.037 0.148 0.512 132 H N -5.161 113.913 119.070 0.006 0.000 2.899 132 H HA -0.444 4.170 4.556 -0.021 -0.070 0.282 132 H C -0.461 174.863 175.328 -0.006 0.000 1.198 132 H CA 1.164 57.206 56.048 -0.009 0.000 1.140 132 H CB -3.330 26.426 29.762 -0.010 0.000 1.317 132 H HN -0.233 7.643 8.280 -0.326 0.208 0.375 133 Q N -3.138 116.702 119.800 0.067 0.000 2.212 133 Q HA 0.128 4.496 4.340 0.047 0.000 0.213 133 Q C 0.356 176.372 176.000 0.027 0.000 0.874 133 Q CA -1.165 54.662 55.803 0.040 0.000 0.965 133 Q CB 0.045 28.795 28.738 0.020 0.000 1.074 133 Q HN 0.331 8.480 8.270 0.026 0.137 0.473 134 A N 0.532 123.374 122.820 0.037 0.000 2.032 134 A HA -0.390 3.936 4.320 0.010 0.000 0.221 134 A C 1.166 178.762 177.584 0.019 0.000 1.165 134 A CA 3.250 55.301 52.037 0.024 0.000 0.645 134 A CB -0.534 18.488 19.000 0.037 0.000 0.807 134 A HN 0.461 8.501 8.150 0.065 0.149 0.453 135 R N -3.180 117.331 120.500 0.018 0.000 2.105 135 R HA -0.406 3.937 4.340 0.005 0.000 0.239 135 R C 2.125 178.423 176.300 -0.004 0.000 1.135 135 R CA 3.453 59.557 56.100 0.006 0.000 0.967 135 R CB -0.511 29.792 30.300 0.005 0.000 0.861 135 R HN 0.145 8.382 8.270 0.025 0.048 0.442 136 E N -1.055 119.144 120.200 -0.001 0.000 2.150 136 E HA -0.197 4.143 4.350 -0.017 0.000 0.193 136 E C 2.124 178.715 176.600 -0.014 0.000 0.985 136 E CA 2.727 59.121 56.400 -0.009 0.000 0.814 136 E CB -0.688 29.011 29.700 -0.002 0.000 0.752 136 E HN -0.450 7.905 8.360 0.005 0.008 0.466 137 V N -0.103 119.816 119.914 0.008 0.000 2.379 137 V HA -0.346 3.809 4.120 0.058 0.000 0.245 137 V C 1.984 178.072 176.094 -0.010 0.000 1.044 137 V CA 3.523 65.849 62.300 0.043 0.000 1.036 137 V CB -0.456 31.417 31.823 0.083 0.000 0.664 137 V HN -0.460 7.602 8.190 0.012 0.135 0.453 138 V N 0.810 120.718 119.914 -0.011 0.000 2.343 138 V HA -0.630 3.479 4.120 -0.018 0.000 0.247 138 V C 1.740 177.786 176.094 -0.080 0.000 1.051 138 V CA 4.828 67.110 62.300 -0.029 0.000 1.036 138 V CB -0.535 31.284 31.823 -0.007 0.000 0.654 138 V HN 0.411 8.531 8.190 0.004 0.072 0.451 139 R N -0.046 120.411 120.500 -0.071 0.000 2.083 139 R HA -0.329 4.153 4.340 -0.071 -0.185 0.237 139 R C 2.136 178.345 176.300 -0.152 0.000 1.137 139 R CA 3.510 59.559 56.100 -0.085 0.000 0.951 139 R CB -0.256 30.010 30.300 -0.058 0.000 0.851 139 R HN 0.255 8.390 8.270 -0.047 0.107 0.434 140 R N -1.227 119.158 120.500 -0.191 0.000 2.115 140 R HA -0.278 3.918 4.340 -0.240 0.000 0.230 140 R C 2.181 178.119 176.300 -0.602 0.000 1.111 140 R CA 2.299 58.215 56.100 -0.307 0.000 0.976 140 R CB -0.744 29.422 30.300 -0.223 0.000 0.870 140 R HN -0.012 7.996 8.270 -0.136 0.180 0.445 141 A N -0.781 121.655 122.820 -0.640 0.000 1.873 141 A HA -0.234 3.259 4.320 -1.380 0.000 0.215 141 A C 2.313 179.653 177.584 -0.407 0.000 1.186 141 A CA 3.034 54.620 52.037 -0.751 0.000 0.616 141 A CB -0.816 17.965 19.000 -0.364 0.000 0.823 141 A HN 0.158 7.957 8.150 -0.422 0.098 0.442 142 Q N -0.898 118.770 119.800 -0.220 0.000 2.061 142 Q HA -0.421 3.912 4.340 -0.013 0.000 0.204 142 Q C 2.536 178.471 176.000 -0.109 0.000 0.984 142 Q CA 2.970 58.719 55.803 -0.090 0.000 0.846 142 Q CB 0.017 28.726 28.738 -0.048 0.000 0.902 142 Q HN 0.126 8.205 8.270 -0.205 0.067 0.421 143 A N -1.254 121.465 122.820 -0.168 0.000 2.019 143 A HA -0.226 4.040 4.320 -0.089 0.000 0.219 143 A C 1.405 178.866 177.584 -0.205 0.000 1.164 143 A CA 2.435 54.381 52.037 -0.151 0.000 0.644 143 A CB -0.447 18.465 19.000 -0.146 0.000 0.805 143 A HN 0.294 8.329 8.150 -0.193 0.000 0.449 144 M N -1.672 117.714 119.600 -0.357 0.000 2.254 144 M HA -0.292 3.986 4.480 -0.336 0.000 0.265 144 M C 0.756 176.851 176.300 -0.342 0.000 1.066 144 M CA 1.992 57.021 55.300 -0.452 0.000 1.123 144 M CB -0.030 32.047 32.600 -0.873 0.000 1.388 144 M HN -0.471 7.430 8.290 -0.435 0.128 0.425 145 A N -3.440 119.226 122.820 -0.255 0.000 1.983 145 A HA 0.165 4.495 4.320 0.016 0.000 0.207 145 A C 0.311 177.705 177.584 -0.316 0.000 1.412 145 A CA 0.098 52.042 52.037 -0.154 0.000 0.750 145 A CB 1.254 20.247 19.000 -0.013 0.000 1.047 145 A HN -0.651 7.229 8.150 -0.242 0.126 0.504 146 Y N 0.000 120.298 120.300 -0.003 0.000 2.660 146 Y HA 0.000 4.559 4.550 0.015 0.000 0.201 146 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 146 Y CB 0.000 38.464 38.460 0.006 0.000 1.050 146 Y HN 0.000 8.347 8.280 0.112 0.000 0.758