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 1uph_1_A DATA FIRST_RESID 2 DATA SEQUENCE GARASVLSGG ELDKWEKIRL RPGGKKQYKL KHIVWASREL ERFAVNPGLL DATA SEQUENCE ETSEGCRQIL GQLQPSLQTG SEELRSLYNT IAVLYCVHQR IDVKDTKEAL DATA SEQUENCE DKIEEEQNKS KKKAQQAAAD TGNNSQVSQN Y 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 2 G C 0.000 174.894 174.900 -0.009 0.000 0.946 2 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 3 A N 0.684 123.499 122.820 -0.008 0.000 1.870 3 A HA -0.175 4.143 4.320 -0.003 0.000 0.219 3 A C 0.290 177.871 177.584 -0.005 0.000 1.224 3 A CA 1.786 53.820 52.037 -0.005 0.000 0.650 3 A CB 0.087 19.084 19.000 -0.005 0.000 0.836 3 A HN 0.266 8.411 8.150 -0.009 0.000 0.454 4 R N -2.510 117.984 120.500 -0.009 0.000 3.135 4 R HA 0.022 4.359 4.340 -0.005 0.000 0.343 4 R C -0.841 175.448 176.300 -0.018 0.000 1.227 4 R CA -0.950 55.145 56.100 -0.009 0.000 1.227 4 R CB -1.303 28.993 30.300 -0.006 0.000 1.436 4 R HN -0.289 7.974 8.270 -0.011 0.000 0.595 5 A N 2.467 125.275 122.820 -0.020 0.000 6.596 5 A HA -0.331 3.973 4.320 -0.027 0.000 0.279 5 A C -1.066 176.497 177.584 -0.035 0.000 2.046 5 A CA 1.293 53.311 52.037 -0.031 0.000 0.800 5 A CB -0.820 18.153 19.000 -0.045 0.000 1.077 5 A HN 0.064 8.074 8.150 -0.015 0.130 0.403 6 S N -1.935 113.739 115.700 -0.044 0.000 2.564 6 S HA 0.061 4.504 4.470 -0.044 0.000 0.231 6 S C 0.652 175.216 174.600 -0.060 0.000 1.067 6 S CA 1.336 59.507 58.200 -0.048 0.000 0.908 6 S CB 0.740 63.913 63.200 -0.045 0.000 0.809 6 S HN 0.287 8.568 8.310 -0.049 0.000 0.491 7 V N 0.262 120.140 119.914 -0.059 0.000 2.255 7 V HA -0.250 3.844 4.120 -0.044 0.000 0.243 7 V C -0.716 175.396 176.094 0.030 0.000 1.038 7 V CA 1.318 63.598 62.300 -0.034 0.000 1.008 7 V CB -0.173 31.600 31.823 -0.083 0.000 0.645 7 V HN -0.364 7.786 8.190 -0.067 0.000 0.449 8 L N -6.126 115.075 121.223 -0.035 0.000 2.409 8 L HA 0.130 4.495 4.340 0.042 0.000 0.262 8 L C -1.137 175.719 176.870 -0.024 0.000 0.992 8 L CA -1.775 53.058 54.840 -0.011 0.000 0.817 8 L CB 3.049 45.072 42.059 -0.060 0.000 1.350 8 L HN -0.723 7.454 8.230 -0.087 0.000 0.411 9 S N 0.264 115.964 115.700 -0.000 0.000 2.640 9 S HA 0.082 4.823 4.470 -0.008 -0.277 0.262 9 S C 1.519 176.125 174.600 0.010 0.000 1.232 9 S CA -0.178 58.022 58.200 0.000 0.000 0.988 9 S CB 2.074 65.277 63.200 0.005 0.000 1.034 9 S HN -0.216 8.228 8.310 0.015 -0.126 0.569 10 G N 0.252 109.059 108.800 0.012 0.000 2.480 10 G HA2 -0.301 3.670 3.960 0.018 0.000 0.216 10 G HA3 -0.301 3.673 3.960 0.023 0.000 0.216 10 G C 1.143 176.064 174.900 0.035 0.000 1.200 10 G CA 2.359 47.471 45.100 0.022 0.000 0.782 10 G HN 0.565 8.860 8.290 0.008 0.000 0.554 11 G N 0.097 108.915 108.800 0.030 0.000 2.418 11 G HA2 -0.304 3.673 3.960 0.028 0.000 0.217 11 G HA3 -0.304 3.677 3.960 0.035 0.000 0.217 11 G C 0.962 175.894 174.900 0.054 0.000 1.158 11 G CA 2.012 47.133 45.100 0.036 0.000 0.771 11 G HN 0.267 8.570 8.290 0.022 0.000 0.545 12 E N 1.857 122.089 120.200 0.053 0.000 2.153 12 E HA -0.224 4.172 4.350 0.077 0.000 0.194 12 E C 2.428 179.105 176.600 0.129 0.000 0.988 12 E CA 3.078 59.523 56.400 0.076 0.000 0.811 12 E CB -0.601 29.135 29.700 0.060 0.000 0.746 12 E HN 0.291 8.674 8.360 0.039 0.000 0.466 13 L N -0.618 120.668 121.223 0.105 0.000 2.131 13 L HA -0.316 4.151 4.340 0.211 0.000 0.206 13 L C 1.829 178.838 176.870 0.231 0.000 1.087 13 L CA 3.225 58.166 54.840 0.168 0.000 0.767 13 L CB -0.228 41.877 42.059 0.077 0.000 0.917 13 L HN 0.324 8.376 8.230 0.065 0.217 0.441 14 D N -0.504 119.974 120.400 0.131 0.000 2.117 14 D HA -0.247 4.449 4.640 0.094 0.000 0.197 14 D C 1.695 178.046 176.300 0.086 0.000 0.987 14 D CA 3.268 57.325 54.000 0.093 0.000 0.829 14 D CB 0.021 40.854 40.800 0.055 0.000 0.961 14 D HN -0.108 8.223 8.370 0.096 0.097 0.460 15 K N -1.114 119.343 120.400 0.096 0.000 2.076 15 K HA -0.109 4.224 4.320 0.022 0.000 0.204 15 K C 2.067 178.711 176.600 0.074 0.000 1.051 15 K CA 2.339 58.663 56.287 0.061 0.000 0.949 15 K CB 0.520 33.051 32.500 0.051 0.000 0.726 15 K HN -0.246 8.067 8.250 0.105 0.000 0.443 16 W N -0.251 121.033 121.300 -0.028 0.000 2.350 16 W HA -0.299 4.316 4.660 -0.075 0.000 0.289 16 W C 0.204 176.725 176.519 0.003 0.000 1.215 16 W CA 2.617 59.948 57.345 -0.024 0.000 1.236 16 W CB 0.017 29.488 29.460 0.019 0.000 1.130 16 W HN 0.262 8.451 8.180 0.324 0.185 0.541 17 E N -4.686 115.508 120.200 -0.009 0.000 2.311 17 E HA 0.000 4.170 4.350 -0.314 -0.008 0.198 17 E C -0.443 176.084 176.600 -0.121 0.000 1.115 17 E CA 0.261 56.589 56.400 -0.119 0.000 1.140 17 E CB -1.197 28.530 29.700 0.045 0.000 1.204 17 E HN -0.333 8.029 8.360 0.190 0.112 0.446 18 K N -0.929 119.370 120.400 -0.170 0.000 2.402 18 K HA 0.125 4.388 4.320 -0.095 0.000 0.203 18 K C -0.933 175.550 176.600 -0.196 0.000 1.077 18 K CA -0.980 55.227 56.287 -0.133 0.000 1.051 18 K CB 1.753 34.203 32.500 -0.083 0.000 0.907 18 K HN -0.107 7.843 8.250 -0.228 0.163 0.554 19 I N 0.577 120.934 120.570 -0.356 0.000 2.428 19 I HA -0.072 4.064 4.170 -0.302 -0.148 0.289 19 I C -0.594 175.361 176.117 -0.270 0.000 1.019 19 I CA -0.012 61.020 61.300 -0.447 0.000 1.351 19 I CB 0.571 38.037 38.000 -0.889 0.000 1.412 19 I HN -0.932 6.998 8.210 -0.468 0.000 0.513 20 R N 4.694 125.103 120.500 -0.150 0.000 2.500 20 R HA 0.307 4.832 4.340 0.009 -0.180 0.275 20 R C 0.736 177.075 176.300 0.065 0.000 1.051 20 R CA -0.909 55.178 56.100 -0.021 0.000 1.088 20 R CB 1.406 31.692 30.300 -0.024 0.000 1.063 20 R HN 0.622 8.668 8.270 -0.159 0.128 0.511 21 L N 0.646 121.943 121.223 0.124 0.000 2.162 21 L HA -0.060 4.432 4.340 0.253 0.000 0.205 21 L C -0.106 176.808 176.870 0.074 0.000 1.086 21 L CA 1.233 56.161 54.840 0.147 0.000 0.778 21 L CB 0.472 42.592 42.059 0.102 0.000 0.928 21 L HN 0.193 8.354 8.230 0.100 0.129 0.446 22 R N -3.590 116.934 120.500 0.041 0.000 2.807 22 R HA 0.394 4.751 4.340 0.028 0.000 0.276 22 R C -2.813 173.493 176.300 0.011 0.000 0.979 22 R CA -2.648 53.466 56.100 0.022 0.000 0.928 22 R CB 2.174 32.481 30.300 0.011 0.000 1.191 22 R HN -0.643 7.649 8.270 0.037 0.000 0.471 23 P HA 0.028 4.446 4.420 -0.002 0.000 0.219 23 P C -0.097 177.203 177.300 -0.001 0.000 1.154 23 P CA 0.982 64.083 63.100 0.001 0.000 0.826 23 P CB 0.722 32.424 31.700 0.003 0.000 0.795 24 G N -3.099 105.702 108.800 0.000 0.000 3.159 24 G HA2 0.020 3.979 3.960 -0.002 0.000 0.232 24 G HA3 0.020 3.979 3.960 -0.003 0.000 0.232 24 G C -0.358 174.541 174.900 -0.002 0.000 1.116 24 G CA -0.358 44.742 45.100 -0.002 0.000 0.767 24 G HN -0.290 8.001 8.290 0.002 0.000 0.547 25 G N -0.625 108.175 108.800 -0.001 0.000 2.532 25 G HA2 0.023 3.982 3.960 -0.000 0.000 0.291 25 G HA3 0.023 3.980 3.960 -0.004 0.000 0.291 25 G C -1.383 173.516 174.900 -0.000 0.000 1.349 25 G CA -0.755 44.345 45.100 -0.001 0.000 1.038 25 G HN -0.630 7.486 8.290 0.002 0.175 0.518 26 K N -1.344 119.056 120.400 0.000 0.000 3.239 26 K HA 0.224 4.544 4.320 -0.000 0.000 0.204 26 K C -1.011 175.594 176.600 0.008 0.000 1.126 26 K CA -0.380 55.907 56.287 0.001 0.000 0.948 26 K CB -0.362 32.136 32.500 -0.003 0.000 0.818 26 K HN 0.189 8.439 8.250 -0.001 0.000 0.480 27 K N -0.151 120.261 120.400 0.020 0.000 2.221 27 K HA 0.266 4.610 4.320 0.041 0.000 0.243 27 K C -1.800 174.841 176.600 0.068 0.000 0.968 27 K CA -0.967 55.348 56.287 0.047 0.000 0.846 27 K CB 2.988 35.517 32.500 0.048 0.000 1.141 27 K HN -0.051 8.210 8.250 0.020 0.000 0.434 28 Q N -1.550 118.305 119.800 0.092 0.000 2.534 28 Q HA 0.581 5.159 4.340 0.121 -0.165 0.290 28 Q C -1.765 174.242 176.000 0.011 0.000 0.991 28 Q CA -1.263 54.582 55.803 0.070 0.000 0.783 28 Q CB 2.656 31.379 28.738 -0.025 0.000 1.470 28 Q HN 0.018 8.350 8.270 0.103 0.000 0.406 29 Y N -0.088 119.974 120.300 -0.396 0.000 2.330 29 Y HA -0.014 4.108 4.550 -0.713 0.000 0.341 29 Y C -0.057 175.460 175.900 -0.637 0.000 1.278 29 Y CA 0.165 57.847 58.100 -0.698 0.000 1.453 29 Y CB 1.154 38.926 38.460 -1.147 0.000 1.342 29 Y HN 0.000 8.347 8.280 0.111 0.000 0.590 30 K N -3.785 116.401 120.400 -0.357 0.000 2.735 30 K HA 0.136 4.563 4.320 0.178 0.000 0.295 30 K C -0.502 176.273 176.600 0.291 0.000 1.052 30 K CA -1.354 54.937 56.287 0.006 0.000 0.853 30 K CB 3.155 35.552 32.500 -0.171 0.000 1.535 30 K HN 0.089 8.145 8.250 -0.323 0.000 0.383 31 L N 2.033 123.386 121.223 0.216 0.000 2.189 31 L HA -0.322 4.119 4.340 0.168 0.000 0.214 31 L C 1.275 178.253 176.870 0.180 0.000 1.097 31 L CA 3.021 57.962 54.840 0.169 0.000 0.764 31 L CB -0.616 41.499 42.059 0.093 0.000 0.900 31 L HN 0.834 9.157 8.230 0.155 0.000 0.436 32 K N -1.367 119.136 120.400 0.173 0.000 2.026 32 K HA -0.365 4.059 4.320 0.174 0.000 0.208 32 K C 2.436 179.260 176.600 0.374 0.000 1.048 32 K CA 3.263 59.686 56.287 0.226 0.000 0.929 32 K CB -0.581 32.041 32.500 0.203 0.000 0.713 32 K HN 0.118 8.410 8.250 0.112 0.026 0.439 33 H N -0.425 118.760 119.070 0.191 0.000 2.389 33 H HA -0.168 4.549 4.556 0.269 0.000 0.299 33 H C 2.783 178.324 175.328 0.355 0.000 1.081 33 H CA 2.233 58.433 56.048 0.253 0.000 1.345 33 H CB 0.284 30.076 29.762 0.048 0.000 1.393 33 H HN -0.441 7.948 8.280 0.337 0.093 0.520 34 I N 0.523 121.362 120.570 0.448 0.000 2.315 34 I HA -0.479 3.791 4.170 0.167 0.000 0.248 34 I C 1.821 178.005 176.117 0.112 0.000 1.117 34 I CA 4.298 65.708 61.300 0.183 0.000 1.404 34 I CB -0.108 37.862 38.000 -0.050 0.000 1.071 34 I HN 0.190 8.592 8.210 0.462 0.086 0.419 35 V N -0.091 119.916 119.914 0.155 0.000 2.427 35 V HA -0.388 3.765 4.120 0.054 0.000 0.248 35 V C 1.810 177.989 176.094 0.142 0.000 1.051 35 V CA 4.132 66.500 62.300 0.114 0.000 1.048 35 V CB -0.765 31.127 31.823 0.116 0.000 0.666 35 V HN 0.351 8.468 8.190 0.198 0.191 0.456 36 W N 1.298 122.613 121.300 0.025 0.000 2.355 36 W HA -0.426 4.222 4.660 -0.020 0.000 0.309 36 W C 1.192 177.688 176.519 -0.038 0.000 1.206 36 W CA 4.495 61.833 57.345 -0.013 0.000 1.284 36 W CB -0.471 28.971 29.460 -0.030 0.000 1.145 36 W HN 0.022 8.358 8.180 0.398 0.083 0.502 37 A N -2.265 120.472 122.820 -0.140 0.000 1.902 37 A HA -0.460 3.405 4.320 -0.757 0.000 0.217 37 A C 2.269 179.686 177.584 -0.279 0.000 1.181 37 A CA 3.193 55.014 52.037 -0.361 0.000 0.623 37 A CB -1.118 17.822 19.000 -0.101 0.000 0.818 37 A HN 0.596 8.738 8.150 0.173 0.112 0.443 38 S N -1.307 114.312 115.700 -0.134 0.000 2.370 38 S HA -0.296 4.111 4.470 -0.106 0.000 0.226 38 S C 2.230 176.758 174.600 -0.121 0.000 1.033 38 S CA 3.428 61.566 58.200 -0.103 0.000 1.011 38 S CB -0.391 62.779 63.200 -0.051 0.000 0.852 38 S HN 0.149 8.238 8.310 -0.059 0.185 0.457 39 R N 1.507 121.930 120.500 -0.127 0.000 2.081 39 R HA -0.317 3.985 4.340 -0.063 0.000 0.235 39 R C 2.408 178.592 176.300 -0.193 0.000 1.131 39 R CA 3.708 59.740 56.100 -0.112 0.000 0.960 39 R CB -0.116 30.150 30.300 -0.057 0.000 0.856 39 R HN 0.233 8.245 8.270 -0.105 0.194 0.436 40 E N -0.295 119.677 120.200 -0.380 0.000 2.106 40 E HA -0.222 3.883 4.350 -0.409 0.000 0.192 40 E C 2.628 178.960 176.600 -0.448 0.000 0.984 40 E CA 2.349 58.430 56.400 -0.532 0.000 0.806 40 E CB -0.357 28.818 29.700 -0.875 0.000 0.750 40 E HN -0.361 7.631 8.360 -0.479 0.080 0.458 41 L N -0.023 121.014 121.223 -0.310 0.000 1.994 41 L HA -0.392 3.878 4.340 -0.115 0.000 0.208 41 L C 2.286 179.148 176.870 -0.013 0.000 1.071 41 L CA 4.023 58.783 54.840 -0.134 0.000 0.745 41 L CB 0.027 42.024 42.059 -0.103 0.000 0.892 41 L HN 0.411 8.266 8.230 -0.309 0.190 0.431 42 E N -0.940 119.237 120.200 -0.038 0.000 2.153 42 E HA -0.328 4.192 4.350 0.012 -0.163 0.194 42 E C 2.752 179.373 176.600 0.035 0.000 0.988 42 E CA 2.742 59.142 56.400 0.000 0.000 0.811 42 E CB -0.108 29.584 29.700 -0.014 0.000 0.746 42 E HN 0.126 8.330 8.360 -0.077 0.109 0.466 43 R N -2.652 117.866 120.500 0.030 0.000 2.193 43 R HA -0.187 4.192 4.340 0.065 0.000 0.213 43 R C 1.952 178.391 176.300 0.232 0.000 1.055 43 R CA 2.429 58.582 56.100 0.088 0.000 0.995 43 R CB 0.155 30.487 30.300 0.052 0.000 0.893 43 R HN -0.374 7.679 8.270 -0.033 0.197 0.459 44 F N -2.190 117.732 119.950 -0.046 0.000 2.789 44 F HA -0.027 4.481 4.527 -0.032 0.000 0.300 44 F C -0.446 175.338 175.800 -0.026 0.000 1.132 44 F CA -1.012 56.966 58.000 -0.037 0.000 1.404 44 F CB 0.143 39.115 39.000 -0.047 0.000 1.114 44 F HN -0.402 7.801 8.300 0.236 0.239 0.584 45 A N -3.028 119.874 122.820 0.137 0.000 3.256 45 A HA -0.341 4.007 4.320 0.048 0.000 0.244 45 A C -1.771 175.849 177.584 0.060 0.000 1.350 45 A CA 0.562 52.637 52.037 0.062 0.000 0.831 45 A CB -2.139 16.874 19.000 0.022 0.000 1.046 45 A HN -0.566 7.480 8.150 0.136 0.186 0.602 46 V N -1.284 118.675 119.914 0.075 0.000 2.680 46 V HA 0.124 4.270 4.120 0.044 0.000 0.309 46 V C -0.915 175.195 176.094 0.026 0.000 1.052 46 V CA -2.595 59.738 62.300 0.055 0.000 0.908 46 V CB 1.754 33.627 31.823 0.083 0.000 1.001 46 V HN 0.010 8.150 8.190 0.086 0.102 0.431 47 N N 6.955 125.665 118.700 0.016 0.000 2.497 47 N HA 0.110 4.851 4.740 0.002 0.000 0.271 47 N C -1.044 174.463 175.510 -0.005 0.000 1.142 47 N CA -2.114 50.938 53.050 0.003 0.000 0.965 47 N CB 0.429 38.916 38.487 -0.001 0.000 1.077 47 N HN 0.238 8.629 8.380 0.018 0.000 0.462 48 P HA 0.063 4.467 4.420 -0.026 0.000 0.217 48 P C 1.040 178.324 177.300 -0.027 0.000 1.154 48 P CA 1.244 64.329 63.100 -0.025 0.000 0.841 48 P CB 0.771 32.453 31.700 -0.031 0.000 0.790 49 G N -0.904 107.880 108.800 -0.027 0.000 2.418 49 G HA2 -0.234 3.707 3.960 -0.031 0.000 0.217 49 G HA3 -0.234 3.769 3.960 -0.042 -0.068 0.217 49 G C 1.164 176.040 174.900 -0.040 0.000 1.158 49 G CA 1.787 46.866 45.100 -0.035 0.000 0.771 49 G HN 0.365 8.641 8.290 -0.023 0.000 0.545 50 L N -0.269 120.937 121.223 -0.027 0.000 2.465 50 L HA 0.006 4.325 4.340 -0.035 0.000 0.224 50 L C 0.137 176.995 176.870 -0.020 0.000 1.145 50 L CA 1.828 56.653 54.840 -0.025 0.000 0.834 50 L CB -0.992 41.060 42.059 -0.011 0.000 0.944 50 L HN -0.246 7.973 8.230 -0.019 0.000 0.451 51 L N -3.180 118.036 121.223 -0.013 0.000 2.591 51 L HA 0.081 4.442 4.340 0.034 0.000 0.228 51 L C 0.186 177.071 176.870 0.024 0.000 1.133 51 L CA 0.768 55.619 54.840 0.018 0.000 0.880 51 L CB -0.007 42.062 42.059 0.016 0.000 1.033 51 L HN -0.282 7.726 8.230 -0.018 0.212 0.450 52 E N -2.237 117.920 120.200 -0.071 0.000 2.112 52 E HA -0.171 4.122 4.350 -0.094 0.000 0.190 52 E C -0.021 176.231 176.600 -0.581 0.000 0.979 52 E CA 1.630 57.900 56.400 -0.217 0.000 0.814 52 E CB -0.332 29.269 29.700 -0.166 0.000 0.762 52 E HN -0.269 7.857 8.360 -0.070 0.192 0.460 53 T N -2.386 111.988 114.554 -0.300 0.000 2.919 53 T HA -0.068 4.069 4.350 -0.356 0.000 0.302 53 T C 1.385 175.982 174.700 -0.171 0.000 1.031 53 T CA -0.050 61.891 62.100 -0.266 0.000 1.127 53 T CB 1.855 70.652 68.868 -0.118 0.000 0.952 53 T HN -0.814 7.327 8.240 -0.165 0.000 0.540 54 S N 5.722 121.337 115.700 -0.141 0.000 2.419 54 S HA -0.443 4.172 4.470 0.242 0.000 0.235 54 S C 2.231 176.947 174.600 0.194 0.000 1.019 54 S CA 3.951 62.185 58.200 0.058 0.000 0.982 54 S CB -0.334 62.804 63.200 -0.104 0.000 0.789 54 S HN 0.516 8.709 8.310 -0.195 0.000 0.490 55 E N 2.180 122.436 120.200 0.094 0.000 2.046 55 E HA -0.197 4.249 4.350 0.160 0.000 0.190 55 E C 2.335 178.998 176.600 0.104 0.000 0.982 55 E CA 2.825 59.290 56.400 0.108 0.000 0.800 55 E CB -0.265 29.465 29.700 0.051 0.000 0.756 55 E HN 0.186 8.531 8.360 0.019 0.026 0.449 56 G N -1.240 107.601 108.800 0.068 0.000 2.422 56 G HA2 -0.290 3.930 3.960 0.036 0.000 0.218 56 G HA3 -0.290 3.699 3.960 0.048 0.000 0.218 56 G C 0.941 175.898 174.900 0.095 0.000 1.146 56 G CA 2.066 47.202 45.100 0.060 0.000 0.769 56 G HN 0.021 8.261 8.290 0.034 0.070 0.547 57 C N 1.134 120.533 119.300 0.166 0.000 2.453 57 C HA -0.306 4.237 4.460 0.137 0.000 0.277 57 C C 1.268 176.340 174.990 0.137 0.000 1.262 57 C CA 4.736 63.877 59.018 0.204 0.000 1.718 57 C CB 0.197 28.162 27.740 0.375 0.000 2.031 57 C HN 0.032 8.369 8.230 0.188 0.006 0.480 58 R N -0.498 120.119 120.500 0.195 0.000 2.096 58 R HA -0.413 3.774 4.340 -0.255 0.000 0.235 58 R C 2.294 178.584 176.300 -0.016 0.000 1.127 58 R CA 3.575 59.663 56.100 -0.020 0.000 0.968 58 R CB -0.331 30.011 30.300 0.068 0.000 0.861 58 R HN -0.117 8.173 8.270 0.327 0.176 0.440 59 Q N -0.664 119.161 119.800 0.041 0.000 2.050 59 Q HA -0.283 4.073 4.340 0.027 0.000 0.202 59 Q C 2.739 178.761 176.000 0.037 0.000 0.980 59 Q CA 3.233 59.057 55.803 0.035 0.000 0.840 59 Q CB 0.044 28.807 28.738 0.042 0.000 0.898 59 Q HN 0.135 8.249 8.270 0.075 0.201 0.424 60 I N 0.065 120.661 120.570 0.043 0.000 2.163 60 I HA -0.533 3.682 4.170 0.076 0.000 0.243 60 I C 1.885 178.038 176.117 0.059 0.000 1.085 60 I CA 4.012 65.347 61.300 0.058 0.000 1.347 60 I CB -0.136 37.896 38.000 0.055 0.000 1.044 60 I HN -0.044 8.196 8.210 0.049 0.000 0.408 61 L N -0.117 121.096 121.223 -0.015 0.000 2.042 61 L HA -0.403 3.888 4.340 -0.082 0.000 0.210 61 L C 1.904 178.837 176.870 0.105 0.000 1.076 61 L CA 3.490 58.283 54.840 -0.078 0.000 0.749 61 L CB -0.379 41.487 42.059 -0.321 0.000 0.893 61 L HN 0.123 8.329 8.230 -0.040 0.000 0.432 62 G N -3.845 104.984 108.800 0.048 0.000 2.484 62 G HA2 -0.273 3.707 3.960 0.034 0.000 0.218 62 G HA3 -0.273 3.867 3.960 0.090 -0.126 0.218 62 G C 0.911 175.859 174.900 0.080 0.000 1.130 62 G CA 1.241 46.381 45.100 0.066 0.000 0.784 62 G HN -0.202 8.004 8.290 0.004 0.086 0.543 63 Q N -0.335 119.516 119.800 0.084 0.000 2.187 63 Q HA -0.112 4.258 4.340 0.051 0.000 0.199 63 Q C 2.152 178.212 176.000 0.100 0.000 0.957 63 Q CA 2.301 58.149 55.803 0.076 0.000 0.857 63 Q CB 0.275 29.056 28.738 0.072 0.000 0.929 63 Q HN -0.342 7.809 8.270 0.080 0.167 0.453 64 L N -2.809 118.516 121.223 0.169 0.000 2.477 64 L HA -0.017 4.408 4.340 0.141 0.000 0.220 64 L C 1.476 178.426 176.870 0.134 0.000 1.106 64 L CA 0.685 55.642 54.840 0.196 0.000 0.851 64 L CB -0.425 41.821 42.059 0.311 0.000 0.994 64 L HN 0.080 8.331 8.230 0.198 0.098 0.462 65 Q N 0.542 120.449 119.800 0.178 0.000 2.103 65 Q HA -0.297 4.080 4.340 0.062 0.000 0.213 65 Q C -0.642 175.348 176.000 -0.016 0.000 1.008 65 Q CA 5.748 61.606 55.803 0.092 0.000 0.879 65 Q CB -2.074 26.736 28.738 0.120 0.000 0.946 65 Q HN 0.039 8.212 8.270 0.217 0.227 0.413 66 P HA 0.037 4.445 4.420 -0.020 0.000 0.217 66 P C 1.367 178.656 177.300 -0.018 0.000 1.154 66 P CA 1.966 65.061 63.100 -0.009 0.000 0.841 66 P CB -0.342 31.358 31.700 0.001 0.000 0.790 67 S N -0.461 115.239 115.700 -0.000 0.000 2.465 67 S HA -0.315 4.153 4.470 -0.004 0.000 0.241 67 S C 1.616 176.207 174.600 -0.015 0.000 1.000 67 S CA 3.289 61.492 58.200 0.005 0.000 0.964 67 S CB -0.822 62.403 63.200 0.042 0.000 0.763 67 S HN -0.291 7.965 8.310 0.021 0.066 0.512 68 L N 0.145 121.329 121.223 -0.065 0.000 2.109 68 L HA -0.300 3.981 4.340 -0.098 0.000 0.207 68 L C 2.295 179.114 176.870 -0.085 0.000 1.086 68 L CA 3.061 57.825 54.840 -0.126 0.000 0.760 68 L CB -0.490 41.383 42.059 -0.309 0.000 0.910 68 L HN 0.252 8.267 8.230 -0.072 0.172 0.437 69 Q N 0.376 120.135 119.800 -0.068 0.000 2.182 69 Q HA -0.305 4.003 4.340 -0.053 0.000 0.213 69 Q C 0.695 176.675 176.000 -0.032 0.000 1.000 69 Q CA 3.004 58.779 55.803 -0.046 0.000 0.889 69 Q CB 0.151 28.869 28.738 -0.032 0.000 0.932 69 Q HN -0.157 7.966 8.270 -0.066 0.107 0.415 70 T N -4.143 110.396 114.554 -0.024 0.000 3.672 70 T HA 0.152 4.494 4.350 -0.013 0.000 0.296 70 T C -0.889 173.810 174.700 -0.002 0.000 0.979 70 T CA -0.552 61.540 62.100 -0.013 0.000 1.013 70 T CB 0.045 68.907 68.868 -0.009 0.000 1.184 70 T HN -0.714 7.510 8.240 -0.024 0.002 0.477 71 G N 1.133 109.931 108.800 -0.004 0.000 2.580 71 G HA2 0.119 4.124 3.960 0.021 0.000 0.278 71 G HA3 0.119 4.056 3.960 0.033 0.044 0.278 71 G C -1.355 173.562 174.900 0.029 0.000 1.212 71 G CA -0.524 44.588 45.100 0.020 0.000 0.939 71 G HN -0.564 7.577 8.290 -0.022 0.135 0.513 72 S N -1.195 114.538 115.700 0.055 0.000 2.693 72 S HA 0.127 4.622 4.470 0.042 0.000 0.276 72 S C 1.021 175.658 174.600 0.062 0.000 1.192 72 S CA -1.097 57.137 58.200 0.057 0.000 0.994 72 S CB 1.970 65.215 63.200 0.075 0.000 1.012 72 S HN -0.253 8.103 8.310 0.077 0.000 0.550 73 E N 1.618 121.853 120.200 0.057 0.000 2.085 73 E HA -0.398 3.981 4.350 0.048 0.000 0.194 73 E C 2.033 178.694 176.600 0.102 0.000 0.994 73 E CA 4.025 60.461 56.400 0.060 0.000 0.801 73 E CB -0.146 29.578 29.700 0.041 0.000 0.743 73 E HN 0.714 9.104 8.360 0.050 0.000 0.453 74 E N -0.675 119.604 120.200 0.131 0.000 2.072 74 E HA -0.272 4.245 4.350 0.278 0.000 0.191 74 E C 2.440 179.163 176.600 0.204 0.000 0.985 74 E CA 2.816 59.359 56.400 0.238 0.000 0.801 74 E CB -0.465 29.399 29.700 0.274 0.000 0.750 74 E HN -0.388 8.038 8.360 0.111 0.000 0.452 75 L N -0.041 121.256 121.223 0.122 0.000 2.042 75 L HA -0.395 3.950 4.340 0.008 0.000 0.210 75 L C 1.731 178.671 176.870 0.118 0.000 1.076 75 L CA 3.529 58.423 54.840 0.090 0.000 0.749 75 L CB -0.049 42.091 42.059 0.134 0.000 0.893 75 L HN -0.121 8.112 8.230 0.118 0.068 0.432 76 R N -1.320 119.246 120.500 0.110 0.000 2.073 76 R HA -0.439 3.938 4.340 0.062 0.000 0.234 76 R C 2.406 178.826 176.300 0.200 0.000 1.134 76 R CA 4.032 60.194 56.100 0.103 0.000 0.952 76 R CB -0.216 30.112 30.300 0.045 0.000 0.850 76 R HN 0.475 8.698 8.270 0.095 0.104 0.433 77 S N 0.427 116.248 115.700 0.202 0.000 2.383 77 S HA -0.256 4.339 4.470 0.208 0.000 0.229 77 S C 1.931 176.704 174.600 0.288 0.000 1.030 77 S CA 3.758 62.107 58.200 0.247 0.000 1.002 77 S CB -0.462 62.892 63.200 0.256 0.000 0.829 77 S HN -0.199 8.220 8.310 0.182 0.000 0.467 78 L N 2.029 123.380 121.223 0.212 0.000 2.017 78 L HA -0.354 3.981 4.340 -0.010 0.000 0.208 78 L C 1.134 178.066 176.870 0.104 0.000 1.073 78 L CA 3.881 58.722 54.840 0.001 0.000 0.745 78 L CB -0.060 41.809 42.059 -0.318 0.000 0.894 78 L HN 0.098 8.349 8.230 0.193 0.095 0.432 79 Y N -0.158 120.160 120.300 0.031 0.000 2.165 79 Y HA -0.563 4.012 4.550 0.041 0.000 0.286 79 Y C 1.487 177.444 175.900 0.095 0.000 1.155 79 Y CA 3.648 61.781 58.100 0.054 0.000 1.164 79 Y CB -0.218 38.273 38.460 0.052 0.000 0.978 79 Y HN 0.183 8.566 8.280 0.291 0.072 0.513 80 N N -1.730 117.176 118.700 0.344 0.000 2.120 80 N HA -0.341 4.512 4.740 0.189 0.000 0.188 80 N C 2.271 177.912 175.510 0.219 0.000 1.024 80 N CA 3.316 56.518 53.050 0.253 0.000 0.852 80 N CB -0.848 37.817 38.487 0.298 0.000 1.003 80 N HN 0.035 8.602 8.380 0.437 0.075 0.424 81 T N 4.058 118.776 114.554 0.274 0.000 2.746 81 T HA -0.238 4.508 4.350 0.661 0.000 0.267 81 T C 2.221 177.175 174.700 0.424 0.000 1.039 81 T CA 4.322 66.666 62.100 0.407 0.000 1.142 81 T CB -0.439 68.584 68.868 0.259 0.000 0.866 81 T HN -0.072 8.236 8.240 0.242 0.078 0.444 82 I N 1.673 122.351 120.570 0.179 0.000 2.226 82 I HA -0.439 3.826 4.170 0.159 0.000 0.245 82 I C 1.843 178.005 176.117 0.074 0.000 1.100 82 I CA 4.347 65.706 61.300 0.097 0.000 1.374 82 I CB -0.525 37.463 38.000 -0.020 0.000 1.057 82 I HN 0.249 8.437 8.210 0.098 0.081 0.413 83 A N 0.082 122.865 122.820 -0.062 0.000 1.883 83 A HA -0.424 3.814 4.320 -0.135 0.000 0.217 83 A C 1.851 179.510 177.584 0.125 0.000 1.186 83 A CA 3.348 55.338 52.037 -0.078 0.000 0.624 83 A CB -0.903 17.964 19.000 -0.221 0.000 0.822 83 A HN 0.116 8.090 8.150 -0.154 0.083 0.444 84 V N -0.892 119.120 119.914 0.163 0.000 2.343 84 V HA -0.420 3.727 4.120 0.046 0.000 0.247 84 V C 2.029 178.277 176.094 0.257 0.000 1.051 84 V CA 4.159 66.538 62.300 0.133 0.000 1.036 84 V CB -0.683 31.104 31.823 -0.060 0.000 0.654 84 V HN -0.114 8.121 8.190 0.193 0.071 0.451 85 L N 1.117 122.595 121.223 0.425 0.000 2.042 85 L HA -0.382 4.089 4.340 0.218 0.000 0.210 85 L C 1.326 178.027 176.870 -0.281 0.000 1.076 85 L CA 3.312 58.214 54.840 0.103 0.000 0.749 85 L CB -0.409 41.630 42.059 -0.033 0.000 0.893 85 L HN 0.004 8.461 8.230 0.510 0.079 0.432 86 Y N -0.306 119.921 120.300 -0.123 0.000 2.224 86 Y HA -0.394 4.202 4.550 0.077 0.000 0.289 86 Y C 1.889 177.789 175.900 -0.000 0.000 1.146 86 Y CA 3.356 61.444 58.100 -0.020 0.000 1.182 86 Y CB -0.487 37.984 38.460 0.017 0.000 0.983 86 Y HN 0.155 8.497 8.280 0.235 0.079 0.524 87 C N -1.405 117.967 119.300 0.120 0.000 2.429 87 C HA -0.501 3.951 4.460 -0.014 0.000 0.277 87 C C 2.153 177.102 174.990 -0.068 0.000 1.262 87 C CA 5.496 64.530 59.018 0.026 0.000 1.733 87 C CB -0.233 27.560 27.740 0.088 0.000 2.010 87 C HN 0.144 8.417 8.230 0.239 0.100 0.483 88 V N -0.232 119.651 119.914 -0.052 0.000 2.515 88 V HA -0.372 3.748 4.120 -0.001 0.000 0.250 88 V C 2.171 178.255 176.094 -0.017 0.000 1.058 88 V CA 3.408 65.690 62.300 -0.029 0.000 1.064 88 V CB -0.930 30.914 31.823 0.035 0.000 0.675 88 V HN 0.071 8.169 8.190 -0.026 0.076 0.461 89 H N -1.544 117.476 119.070 -0.083 0.000 2.389 89 H HA -0.164 4.341 4.556 -0.086 0.000 0.299 89 H C 1.960 177.176 175.328 -0.188 0.000 1.081 89 H CA 2.184 58.151 56.048 -0.135 0.000 1.345 89 H CB -0.131 29.540 29.762 -0.152 0.000 1.393 89 H HN -0.112 7.907 8.280 -0.235 0.120 0.520 90 Q N -3.122 116.577 119.800 -0.169 0.000 2.425 90 Q HA -0.034 4.216 4.340 -0.151 0.000 0.204 90 Q C 0.166 176.111 176.000 -0.091 0.000 0.933 90 Q CA 0.474 56.163 55.803 -0.191 0.000 0.939 90 Q CB 0.713 29.242 28.738 -0.349 0.000 1.044 90 Q HN -0.218 7.795 8.270 -0.262 0.099 0.513 91 R N -3.051 117.415 120.500 -0.057 0.000 3.223 91 R HA -0.406 4.005 4.340 -0.011 -0.078 0.262 91 R C -2.143 174.142 176.300 -0.025 0.000 1.052 91 R CA 0.752 56.837 56.100 -0.026 0.000 0.700 91 R CB -2.061 28.228 30.300 -0.018 0.000 1.217 91 R HN -0.399 7.708 8.270 -0.054 0.131 0.408 92 I N 0.677 121.231 120.570 -0.026 0.000 2.404 92 I HA 0.125 4.289 4.170 -0.009 0.000 0.293 92 I C -0.450 175.659 176.117 -0.013 0.000 0.992 92 I CA -3.015 58.278 61.300 -0.012 0.000 1.149 92 I CB 0.914 38.917 38.000 0.005 0.000 1.315 92 I HN 0.398 8.456 8.210 -0.034 0.132 0.446 93 D N 6.411 126.803 120.400 -0.014 0.000 2.372 93 D HA 0.010 4.634 4.640 -0.027 0.000 0.243 93 D C -0.993 175.286 176.300 -0.035 0.000 1.121 93 D CA 0.117 54.102 54.000 -0.024 0.000 0.898 93 D CB 0.337 41.126 40.800 -0.019 0.000 1.202 93 D HN 0.283 8.648 8.370 -0.009 0.000 0.428 94 V N -5.675 114.203 119.914 -0.061 0.000 3.202 94 V HA 0.315 4.399 4.120 -0.060 0.000 0.306 94 V C -1.767 174.268 176.094 -0.099 0.000 1.283 94 V CA -1.750 60.499 62.300 -0.084 0.000 1.065 94 V CB 3.510 35.258 31.823 -0.126 0.000 1.079 94 V HN -0.139 8.011 8.190 -0.066 0.000 0.448 95 K N -2.390 117.948 120.400 -0.103 0.000 2.703 95 K HA 0.223 4.483 4.320 -0.100 0.000 0.196 95 K C -1.861 174.672 176.600 -0.111 0.000 1.457 95 K CA 0.854 57.084 56.287 -0.094 0.000 1.115 95 K CB 2.441 34.907 32.500 -0.057 0.000 1.661 95 K HN 0.231 8.422 8.250 -0.099 0.000 0.552 96 D N -4.468 115.874 120.400 -0.097 0.000 2.523 96 D HA 0.189 4.977 4.640 -0.094 -0.204 0.236 96 D C -0.032 176.219 176.300 -0.081 0.000 1.094 96 D CA -1.211 52.742 54.000 -0.079 0.000 0.942 96 D CB 2.868 43.649 40.800 -0.032 0.000 1.447 96 D HN -0.637 7.685 8.370 -0.080 0.000 0.479 97 T N 0.572 115.105 114.554 -0.033 0.000 2.833 97 T HA -0.376 3.952 4.350 -0.037 0.000 0.269 97 T C 1.444 176.168 174.700 0.041 0.000 1.054 97 T CA 3.624 65.739 62.100 0.025 0.000 1.135 97 T CB 0.059 69.019 68.868 0.152 0.000 0.869 97 T HN 0.421 8.663 8.240 0.003 0.000 0.466 98 K N 0.658 121.076 120.400 0.031 0.000 2.062 98 K HA -0.249 4.104 4.320 0.055 0.000 0.205 98 K C 1.913 178.527 176.600 0.023 0.000 1.051 98 K CA 3.557 59.865 56.287 0.035 0.000 0.941 98 K CB -0.437 32.079 32.500 0.027 0.000 0.719 98 K HN -0.155 8.093 8.250 0.021 0.014 0.440 99 E N -0.295 119.906 120.200 0.002 0.000 2.058 99 E HA -0.322 4.031 4.350 0.004 0.000 0.194 99 E C 2.209 178.810 176.600 0.001 0.000 0.997 99 E CA 2.891 59.288 56.400 -0.004 0.000 0.801 99 E CB -0.550 29.137 29.700 -0.022 0.000 0.746 99 E HN -0.240 8.273 8.360 -0.009 -0.159 0.450 100 A N -0.611 122.201 122.820 -0.013 0.000 1.933 100 A HA -0.251 4.070 4.320 0.002 0.000 0.218 100 A C 1.963 179.567 177.584 0.034 0.000 1.175 100 A CA 3.190 55.226 52.037 -0.002 0.000 0.628 100 A CB -0.578 18.396 19.000 -0.043 0.000 0.814 100 A HN 0.095 8.224 8.150 -0.034 0.000 0.444 101 L N -2.112 119.143 121.223 0.053 0.000 2.046 101 L HA -0.334 4.070 4.340 0.107 0.000 0.208 101 L C 2.176 179.091 176.870 0.075 0.000 1.077 101 L CA 3.520 58.416 54.840 0.093 0.000 0.747 101 L CB -1.109 41.025 42.059 0.126 0.000 0.896 101 L HN -0.016 8.049 8.230 0.046 0.192 0.432 102 D N -0.755 119.676 120.400 0.051 0.000 2.149 102 D HA -0.217 4.451 4.640 0.045 0.000 0.201 102 D C 2.297 178.621 176.300 0.039 0.000 0.972 102 D CA 3.054 57.079 54.000 0.041 0.000 0.835 102 D CB -0.009 40.808 40.800 0.028 0.000 0.966 102 D HN 0.367 8.569 8.370 0.042 0.193 0.476 103 K N 0.020 120.442 120.400 0.038 0.000 2.026 103 K HA -0.233 4.109 4.320 0.037 0.000 0.208 103 K C 2.335 178.966 176.600 0.053 0.000 1.048 103 K CA 3.083 59.396 56.287 0.042 0.000 0.929 103 K CB -0.190 32.334 32.500 0.040 0.000 0.713 103 K HN -0.038 8.032 8.250 0.034 0.200 0.439 104 I N -1.403 119.198 120.570 0.051 0.000 2.353 104 I HA -0.394 3.801 4.170 0.042 0.000 0.248 104 I C 1.556 177.691 176.117 0.029 0.000 1.119 104 I CA 4.248 65.565 61.300 0.028 0.000 1.417 104 I CB -0.070 37.915 38.000 -0.025 0.000 1.078 104 I HN 0.382 8.519 8.210 0.050 0.104 0.421 105 E N 1.072 121.302 120.200 0.050 0.000 2.110 105 E HA -0.485 3.900 4.350 0.059 0.000 0.193 105 E C 2.092 178.715 176.600 0.037 0.000 0.988 105 E CA 3.677 60.108 56.400 0.052 0.000 0.804 105 E CB -0.290 29.444 29.700 0.057 0.000 0.745 105 E HN 0.342 8.547 8.360 0.058 0.190 0.458 106 E N -0.727 119.495 120.200 0.036 0.000 2.028 106 E HA -0.337 4.029 4.350 0.027 0.000 0.191 106 E C 2.132 178.751 176.600 0.032 0.000 0.988 106 E CA 3.464 59.883 56.400 0.031 0.000 0.799 106 E CB 0.099 29.817 29.700 0.030 0.000 0.755 106 E HN 0.162 8.353 8.360 0.038 0.193 0.447 107 E N -0.027 120.196 120.200 0.039 0.000 2.038 107 E HA -0.369 4.007 4.350 0.043 0.000 0.195 107 E C 2.440 179.060 176.600 0.033 0.000 1.000 107 E CA 3.144 59.570 56.400 0.044 0.000 0.803 107 E CB -0.387 29.354 29.700 0.069 0.000 0.750 107 E HN -0.202 8.184 8.360 0.044 0.000 0.448 108 Q N -1.299 118.515 119.800 0.022 0.000 2.030 108 Q HA -0.379 3.968 4.340 0.011 0.000 0.204 108 Q C 2.375 178.387 176.000 0.020 0.000 0.986 108 Q CA 3.309 59.121 55.803 0.015 0.000 0.843 108 Q CB -0.392 28.353 28.738 0.011 0.000 0.904 108 Q HN 0.317 8.488 8.270 0.020 0.111 0.420 109 N N -0.926 117.787 118.700 0.023 0.000 2.061 109 N HA -0.415 4.337 4.740 0.019 0.000 0.193 109 N C 1.829 177.351 175.510 0.019 0.000 1.030 109 N CA 3.349 56.411 53.050 0.020 0.000 0.856 109 N CB 0.133 38.632 38.487 0.020 0.000 1.023 109 N HN -0.216 8.179 8.380 0.025 0.000 0.424 110 K N -0.261 120.153 120.400 0.022 0.000 2.063 110 K HA -0.343 3.988 4.320 0.019 0.000 0.208 110 K C 2.316 178.929 176.600 0.022 0.000 1.048 110 K CA 3.419 59.718 56.287 0.022 0.000 0.928 110 K CB -0.223 32.292 32.500 0.025 0.000 0.713 110 K HN 0.175 8.267 8.250 0.024 0.173 0.442 111 S N 0.008 115.723 115.700 0.024 0.000 2.353 111 S HA -0.301 4.184 4.470 0.025 0.000 0.222 111 S C 2.186 176.797 174.600 0.019 0.000 1.035 111 S CA 3.543 61.758 58.200 0.024 0.000 1.025 111 S CB -0.528 62.687 63.200 0.025 0.000 0.902 111 S HN 0.212 8.345 8.310 0.026 0.193 0.440 112 K N 0.081 120.491 120.400 0.017 0.000 2.059 112 K HA -0.413 3.916 4.320 0.014 0.000 0.212 112 K C 2.297 178.905 176.600 0.014 0.000 1.050 112 K CA 3.318 59.613 56.287 0.015 0.000 0.927 112 K CB -0.290 32.218 32.500 0.014 0.000 0.714 112 K HN 0.138 8.398 8.250 0.018 0.000 0.447 113 K N -0.811 119.597 120.400 0.014 0.000 1.991 113 K HA -0.349 3.978 4.320 0.011 0.000 0.212 113 K C 2.080 178.688 176.600 0.013 0.000 1.049 113 K CA 3.367 59.662 56.287 0.013 0.000 0.932 113 K CB -0.105 32.403 32.500 0.013 0.000 0.717 113 K HN -0.182 8.077 8.250 0.015 0.000 0.441 114 K N -1.581 118.828 120.400 0.014 0.000 2.107 114 K HA -0.389 3.939 4.320 0.013 0.000 0.211 114 K C 2.458 179.066 176.600 0.013 0.000 1.049 114 K CA 3.214 59.509 56.287 0.014 0.000 0.927 114 K CB -0.211 32.299 32.500 0.017 0.000 0.714 114 K HN 0.070 8.224 8.250 0.016 0.105 0.452 115 A N -2.736 120.092 122.820 0.013 0.000 1.898 115 A HA -0.238 4.089 4.320 0.012 0.000 0.216 115 A C 2.084 179.674 177.584 0.010 0.000 1.181 115 A CA 3.097 55.141 52.037 0.012 0.000 0.620 115 A CB -0.910 18.097 19.000 0.012 0.000 0.819 115 A HN 0.072 8.128 8.150 0.014 0.103 0.442 116 Q N -0.778 119.028 119.800 0.010 0.000 1.942 116 Q HA -0.348 3.997 4.340 0.008 0.000 0.203 116 Q C 2.192 178.197 176.000 0.008 0.000 0.987 116 Q CA 3.635 59.444 55.803 0.009 0.000 0.844 116 Q CB -0.311 28.432 28.738 0.008 0.000 0.911 116 Q HN -0.253 7.924 8.270 0.011 0.099 0.423 117 Q N -0.723 119.082 119.800 0.009 0.000 2.173 117 Q HA -0.423 3.922 4.340 0.007 0.000 0.208 117 Q C 2.286 178.290 176.000 0.008 0.000 0.989 117 Q CA 2.938 58.746 55.803 0.008 0.000 0.872 117 Q CB -0.970 27.773 28.738 0.009 0.000 0.909 117 Q HN 0.293 8.474 8.270 0.009 0.094 0.420 118 A N 0.017 122.842 122.820 0.009 0.000 1.835 118 A HA -0.413 3.912 4.320 0.008 0.000 0.215 118 A C 1.279 178.868 177.584 0.007 0.000 1.199 118 A CA 2.896 54.938 52.037 0.008 0.000 0.615 118 A CB -0.861 18.144 19.000 0.009 0.000 0.838 118 A HN -0.019 8.024 8.150 0.009 0.113 0.444 119 A N -0.905 121.919 122.820 0.007 0.000 1.859 119 A HA -0.419 3.905 4.320 0.006 0.000 0.218 119 A C 1.714 179.301 177.584 0.006 0.000 1.209 119 A CA 2.745 54.786 52.037 0.006 0.000 0.639 119 A CB -0.543 18.460 19.000 0.006 0.000 0.835 119 A HN -0.068 8.086 8.150 0.008 0.000 0.450 120 A N -2.085 120.738 122.820 0.006 0.000 1.870 120 A HA -0.423 3.900 4.320 0.005 0.000 0.219 120 A C 1.978 179.565 177.584 0.005 0.000 1.224 120 A CA 2.842 54.882 52.037 0.005 0.000 0.650 120 A CB -0.607 18.396 19.000 0.005 0.000 0.836 120 A HN -0.023 8.131 8.150 0.006 0.000 0.454 121 D N -2.119 118.284 120.400 0.005 0.000 2.160 121 D HA -0.274 4.369 4.640 0.005 0.000 0.189 121 D C 1.619 177.921 176.300 0.005 0.000 1.003 121 D CA 2.541 56.544 54.000 0.005 0.000 0.846 121 D CB 0.198 41.001 40.800 0.006 0.000 0.949 121 D HN 0.176 8.440 8.370 0.006 0.109 0.446 122 T N 2.026 116.582 114.554 0.005 0.000 3.368 122 T HA 0.195 4.548 4.350 0.004 0.000 0.321 122 T C -1.180 173.523 174.700 0.004 0.000 1.830 122 T CA 0.442 62.544 62.100 0.005 0.000 1.494 122 T CB -1.047 67.824 68.868 0.005 0.000 1.045 122 T HN 0.044 8.230 8.240 0.005 0.057 0.729 123 G N 1.845 110.647 108.800 0.004 0.000 2.356 123 G HA2 -0.040 3.974 3.960 0.004 0.000 0.281 123 G HA3 -0.040 3.922 3.960 0.004 0.000 0.281 123 G C -2.715 172.187 174.900 0.003 0.000 1.246 123 G CA 0.236 45.338 45.100 0.004 0.000 0.889 123 G HN -0.596 7.696 8.290 0.004 0.000 0.486 124 N N -1.563 117.139 118.700 0.003 0.000 3.348 124 N HA 0.088 4.830 4.740 0.003 0.000 0.233 124 N C -2.146 173.366 175.510 0.003 0.000 1.440 124 N CA -0.258 52.794 53.050 0.003 0.000 0.887 124 N CB 1.826 40.315 38.487 0.003 0.000 1.410 124 N HN -0.008 8.375 8.380 0.004 0.000 0.502 125 N N -0.542 118.159 118.700 0.003 0.000 2.927 125 N HA 0.519 5.260 4.740 0.003 0.000 0.248 125 N C -2.113 173.399 175.510 0.003 0.000 1.443 125 N CA -0.227 52.825 53.050 0.003 0.000 0.870 125 N CB 1.855 40.344 38.487 0.003 0.000 1.444 125 N HN 0.489 8.871 8.380 0.003 0.000 0.519 126 S N -0.480 115.221 115.700 0.002 0.000 2.636 126 S HA 0.271 4.743 4.470 0.002 0.000 0.268 126 S C -2.131 172.471 174.600 0.002 0.000 1.159 126 S CA 0.017 58.218 58.200 0.002 0.000 0.815 126 S CB 1.704 64.905 63.200 0.002 0.000 1.130 126 S HN 0.098 8.409 8.310 0.003 0.000 0.471 127 Q N -0.479 119.322 119.800 0.002 0.000 2.874 127 Q HA 0.232 4.574 4.340 0.003 0.000 0.303 127 Q C -2.676 173.325 176.000 0.003 0.000 0.876 127 Q CA 0.016 55.821 55.803 0.003 0.000 0.765 127 Q CB 1.574 30.314 28.738 0.004 0.000 1.478 127 Q HN 0.195 8.466 8.270 0.002 0.000 0.434 128 V N 1.687 121.604 119.914 0.004 0.000 3.174 128 V HA 0.574 4.696 4.120 0.004 0.000 0.280 128 V C -2.511 173.587 176.094 0.006 0.000 1.554 128 V CA -0.167 62.136 62.300 0.004 0.000 1.016 128 V CB 2.591 34.416 31.823 0.003 0.000 1.197 128 V HN 0.595 8.787 8.190 0.004 0.000 0.453 129 S N 4.217 119.922 115.700 0.008 0.000 2.579 129 S HA 0.428 4.905 4.470 0.011 0.000 0.290 129 S C -2.196 172.414 174.600 0.017 0.000 1.123 129 S CA -0.045 58.162 58.200 0.012 0.000 0.894 129 S CB 1.564 64.770 63.200 0.011 0.000 1.095 129 S HN 0.428 8.743 8.310 0.008 0.000 0.450 130 Q N 2.116 121.929 119.800 0.022 0.000 3.011 130 Q HA 0.444 4.806 4.340 0.037 0.000 0.299 130 Q C -2.405 173.623 176.000 0.046 0.000 0.891 130 Q CA -0.245 55.579 55.803 0.035 0.000 0.792 130 Q CB 1.727 30.483 28.738 0.030 0.000 1.601 130 Q HN 0.517 8.800 8.270 0.021 0.000 0.462 131 N N -0.238 118.507 118.700 0.076 0.000 3.126 131 N HA 0.279 5.074 4.740 0.091 0.000 0.233 131 N C -2.338 173.273 175.510 0.169 0.000 1.069 131 N CA -0.240 52.867 53.050 0.096 0.000 1.071 131 N CB 0.969 39.491 38.487 0.058 0.000 1.683 131 N HN 0.317 8.752 8.380 0.092 0.000 0.586 132 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 132 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 132 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 132 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 132 Y HN 0.000 8.426 8.280 0.244 0.000 0.758