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 2oqp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQGQDRHMIR MRQLIDIVDQ LKNYVNDLVP EFLPAPEDVE TNcEWSAFSc DATA SEQUENCE FQKAQLKSAN TGNNERIINV SIKKLKRKPP STNAGRRQKH RLTcPScDSY DATA SEQUENCE EKKPPKEFLE RFKSLLQKMI HQHLSSRTHG SEDS 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 -0.004 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 Q N -0.960 118.837 119.800 -0.005 0.000 2.633 2 Q HA 0.543 4.878 4.340 -0.008 0.000 0.289 2 Q C -1.642 174.351 176.000 -0.011 0.000 0.940 2 Q CA 0.114 55.913 55.803 -0.008 0.000 0.785 2 Q CB 3.450 32.184 28.738 -0.007 0.000 1.467 2 Q HN 0.497 8.764 8.270 -0.005 0.000 0.401 3 G N 0.460 109.251 108.800 -0.015 0.000 2.371 3 G HA2 -0.097 3.850 3.960 -0.021 0.000 0.663 3 G HA3 -0.097 3.851 3.960 -0.021 0.000 0.663 3 G C -2.250 172.631 174.900 -0.032 0.000 1.311 3 G CA -0.784 44.303 45.100 -0.022 0.000 0.985 3 G HN 0.294 8.575 8.290 -0.015 0.000 0.566 4 Q N 0.706 120.478 119.800 -0.048 0.000 2.709 4 Q HA 0.104 4.405 4.340 -0.064 0.000 0.232 4 Q C -1.537 174.391 176.000 -0.120 0.000 0.856 4 Q CA 0.179 55.941 55.803 -0.069 0.000 0.788 4 Q CB 2.215 30.922 28.738 -0.052 0.000 1.386 4 Q HN 0.199 8.440 8.270 -0.049 0.000 0.453 5 D N 4.061 124.349 120.400 -0.187 0.000 2.472 5 D HA -0.110 4.354 4.640 -0.293 0.000 0.237 5 D C 0.663 176.709 176.300 -0.423 0.000 1.141 5 D CA 0.912 54.669 54.000 -0.404 0.000 0.875 5 D CB 0.988 41.345 40.800 -0.739 0.000 1.192 5 D HN 0.256 8.538 8.370 -0.147 0.000 0.450 6 R N 2.357 122.628 120.500 -0.382 0.000 2.073 6 R HA -0.379 3.882 4.340 -0.131 0.000 0.234 6 R C 1.709 177.910 176.300 -0.165 0.000 1.134 6 R CA 4.018 60.002 56.100 -0.194 0.000 0.952 6 R CB 0.049 30.299 30.300 -0.083 0.000 0.850 6 R HN 0.476 8.538 8.270 -0.348 0.000 0.433 7 H N -2.297 116.781 119.070 0.015 0.000 2.267 7 H HA -0.204 4.369 4.556 0.028 0.000 0.297 7 H C 2.169 177.511 175.328 0.022 0.000 1.080 7 H CA 2.612 58.674 56.048 0.024 0.000 1.278 7 H CB -0.980 28.801 29.762 0.030 0.000 1.365 7 H HN -0.025 7.894 8.280 -0.601 0.000 0.489 8 M N 0.497 120.096 119.600 -0.003 0.000 2.113 8 M HA -0.517 4.053 4.480 0.149 0.000 0.255 8 M C 2.085 178.388 176.300 0.006 0.000 1.073 8 M CA 3.501 58.830 55.300 0.049 0.000 1.091 8 M CB -0.298 32.280 32.600 -0.038 0.000 1.309 8 M HN -0.182 7.801 8.290 -0.513 0.000 0.407 9 I N -2.644 117.900 120.570 -0.043 0.000 2.143 9 I HA -0.667 3.490 4.170 -0.021 0.000 0.245 9 I C 1.724 177.848 176.117 0.012 0.000 1.068 9 I CA 3.997 65.285 61.300 -0.020 0.000 1.326 9 I CB -0.623 37.359 38.000 -0.031 0.000 1.028 9 I HN -0.343 7.804 8.210 -0.105 0.000 0.412 10 R N -1.151 119.372 120.500 0.038 0.000 2.075 10 R HA -0.384 3.995 4.340 0.065 0.000 0.230 10 R C 2.061 178.394 176.300 0.055 0.000 1.140 10 R CA 3.471 59.612 56.100 0.069 0.000 0.928 10 R CB -0.380 29.986 30.300 0.109 0.000 0.834 10 R HN -0.375 7.833 8.270 0.038 0.085 0.429 11 M N -1.449 118.187 119.600 0.060 0.000 2.352 11 M HA -0.585 3.909 4.480 0.024 0.000 0.260 11 M C 2.101 178.391 176.300 -0.016 0.000 1.068 11 M CA 4.344 59.660 55.300 0.027 0.000 1.082 11 M CB -0.401 32.225 32.600 0.045 0.000 1.262 11 M HN -0.337 8.005 8.290 0.086 0.000 0.444 12 R N -2.603 117.894 120.500 -0.005 0.000 2.119 12 R HA -0.457 3.867 4.340 -0.027 0.000 0.246 12 R C 2.560 178.836 176.300 -0.041 0.000 1.146 12 R CA 3.068 59.154 56.100 -0.022 0.000 0.962 12 R CB -1.033 29.259 30.300 -0.012 0.000 0.863 12 R HN -0.058 8.219 8.270 0.011 0.000 0.442 13 Q N -0.292 119.494 119.800 -0.024 0.000 2.061 13 Q HA -0.339 3.986 4.340 -0.024 0.000 0.204 13 Q C 2.299 178.262 176.000 -0.062 0.000 0.984 13 Q CA 3.242 59.031 55.803 -0.025 0.000 0.846 13 Q CB -0.201 28.541 28.738 0.005 0.000 0.902 13 Q HN 0.094 8.183 8.270 -0.007 0.177 0.421 14 L N -1.071 120.101 121.223 -0.086 0.000 2.013 14 L HA -0.351 3.878 4.340 -0.186 0.000 0.212 14 L C 2.631 179.321 176.870 -0.299 0.000 1.073 14 L CA 3.600 58.310 54.840 -0.216 0.000 0.753 14 L CB -0.839 41.069 42.059 -0.251 0.000 0.890 14 L HN 0.735 8.746 8.230 -0.045 0.191 0.432 15 I N -1.958 118.473 120.570 -0.231 0.000 2.493 15 I HA -0.463 3.534 4.170 -0.289 0.000 0.254 15 I C 2.012 178.041 176.117 -0.147 0.000 1.160 15 I CA 4.000 65.172 61.300 -0.212 0.000 1.445 15 I CB -0.517 37.391 38.000 -0.154 0.000 1.086 15 I HN 0.051 8.158 8.210 -0.172 0.000 0.433 16 D N 1.221 121.557 120.400 -0.107 0.000 2.075 16 D HA -0.208 4.391 4.640 -0.069 0.000 0.196 16 D C 2.427 178.688 176.300 -0.064 0.000 0.985 16 D CA 3.708 57.666 54.000 -0.070 0.000 0.834 16 D CB 0.046 40.820 40.800 -0.043 0.000 0.987 16 D HN 0.121 8.183 8.370 -0.100 0.249 0.452 17 I N -1.739 118.798 120.570 -0.056 0.000 2.145 17 I HA -0.469 3.706 4.170 0.008 0.000 0.244 17 I C 1.894 177.987 176.117 -0.040 0.000 1.075 17 I CA 3.535 64.820 61.300 -0.024 0.000 1.332 17 I CB -0.861 37.134 38.000 -0.010 0.000 1.033 17 I HN 0.613 8.679 8.210 -0.059 0.109 0.410 18 V N 1.102 120.950 119.914 -0.110 0.000 2.231 18 V HA -0.655 3.414 4.120 -0.085 0.000 0.248 18 V C 2.044 178.088 176.094 -0.083 0.000 1.054 18 V CA 5.381 67.606 62.300 -0.125 0.000 1.015 18 V CB -0.965 30.711 31.823 -0.245 0.000 0.638 18 V HN -0.128 7.969 8.190 -0.162 -0.004 0.444 19 D N -1.416 118.926 120.400 -0.097 0.000 2.178 19 D HA -0.324 4.264 4.640 -0.087 0.000 0.201 19 D C 2.294 178.539 176.300 -0.093 0.000 0.980 19 D CA 3.374 57.321 54.000 -0.090 0.000 0.842 19 D CB 0.140 40.886 40.800 -0.090 0.000 0.948 19 D HN -0.256 8.046 8.370 -0.113 0.000 0.472 20 Q N 0.142 119.903 119.800 -0.065 0.000 1.993 20 Q HA -0.233 4.030 4.340 -0.127 0.000 0.202 20 Q C 2.791 178.786 176.000 -0.009 0.000 0.984 20 Q CA 2.809 58.581 55.803 -0.052 0.000 0.837 20 Q CB -0.062 28.693 28.738 0.030 0.000 0.902 20 Q HN 0.489 8.501 8.270 -0.053 0.226 0.423 21 L N -1.079 120.197 121.223 0.087 0.000 2.083 21 L HA -0.256 4.311 4.340 0.378 0.000 0.209 21 L C 2.236 179.169 176.870 0.106 0.000 1.083 21 L CA 2.951 57.900 54.840 0.181 0.000 0.752 21 L CB -0.748 41.392 42.059 0.134 0.000 0.899 21 L HN 0.759 8.896 8.230 0.054 0.125 0.433 22 K N 0.258 120.664 120.400 0.011 0.000 2.009 22 K HA -0.466 3.869 4.320 0.024 0.000 0.210 22 K C 2.083 178.648 176.600 -0.059 0.000 1.049 22 K CA 3.955 60.233 56.287 -0.014 0.000 0.929 22 K CB -0.512 31.963 32.500 -0.041 0.000 0.714 22 K HN 0.503 8.555 8.250 -0.012 0.191 0.440 23 N N -2.413 116.180 118.700 -0.178 0.000 2.334 23 N HA -0.269 4.356 4.740 -0.191 0.000 0.187 23 N C 0.935 176.262 175.510 -0.304 0.000 1.016 23 N CA 2.417 55.283 53.050 -0.306 0.000 0.879 23 N CB 0.252 38.425 38.487 -0.523 0.000 0.965 23 N HN -0.171 8.095 8.380 -0.190 0.000 0.438 24 Y N -3.326 116.976 120.300 0.004 0.000 2.756 24 Y HA 0.158 4.712 4.550 0.005 0.000 0.300 24 Y C 0.884 176.791 175.900 0.012 0.000 1.113 24 Y CA -2.566 55.538 58.100 0.008 0.000 1.291 24 Y CB -1.464 37.002 38.460 0.010 0.000 1.175 24 Y HN -0.229 7.831 8.280 -0.032 0.202 0.534 25 V N 3.244 123.226 119.914 0.113 0.000 2.439 25 V HA -0.634 3.539 4.120 0.089 0.000 0.253 25 V C 1.138 177.280 176.094 0.080 0.000 1.074 25 V CA 5.181 67.530 62.300 0.081 0.000 1.076 25 V CB -0.209 31.640 31.823 0.044 0.000 0.664 25 V HN 0.466 8.552 8.190 0.054 0.137 0.461 26 N N -3.403 115.349 118.700 0.087 0.000 2.430 26 N HA -0.246 4.522 4.740 0.048 0.000 0.186 26 N C -0.436 175.110 175.510 0.061 0.000 1.032 26 N CA 1.856 54.946 53.050 0.067 0.000 0.893 26 N CB -0.308 38.223 38.487 0.074 0.000 0.957 26 N HN 0.213 8.640 8.380 0.100 0.013 0.442 27 D N -2.140 118.309 120.400 0.083 0.000 2.894 27 D HA 0.226 4.885 4.640 0.031 0.000 0.273 27 D C -1.623 174.712 176.300 0.057 0.000 1.328 27 D CA -0.414 53.617 54.000 0.052 0.000 0.845 27 D CB 0.117 40.933 40.800 0.027 0.000 1.072 27 D HN 0.177 8.412 8.370 0.125 0.209 0.484 28 L N -1.443 119.814 121.223 0.056 0.000 2.343 28 L HA 0.259 4.637 4.340 0.064 0.000 0.278 28 L C -1.280 175.608 176.870 0.030 0.000 0.996 28 L CA -1.166 53.708 54.840 0.057 0.000 0.831 28 L CB 2.257 44.362 42.059 0.077 0.000 1.232 28 L HN -0.264 7.931 8.230 0.051 0.066 0.413 29 V N 5.180 125.105 119.914 0.019 0.000 2.461 29 V HA 0.246 4.358 4.120 -0.013 0.000 0.275 29 V C -2.170 173.905 176.094 -0.032 0.000 1.047 29 V CA -3.411 58.883 62.300 -0.010 0.000 0.955 29 V CB 2.590 34.404 31.823 -0.015 0.000 0.988 29 V HN 0.352 8.452 8.190 0.028 0.107 0.471 30 P HA 0.144 4.513 4.420 -0.084 0.000 0.280 30 P C -1.793 175.392 177.300 -0.193 0.000 1.300 30 P CA -0.312 62.725 63.100 -0.105 0.000 0.785 30 P CB -0.070 31.569 31.700 -0.101 0.000 0.874 31 E N 2.254 122.325 120.200 -0.214 0.000 2.429 31 E HA 0.131 4.197 4.350 -0.474 0.000 0.276 31 E C -1.363 175.057 176.600 -0.300 0.000 0.953 31 E CA -1.372 54.846 56.400 -0.304 0.000 0.787 31 E CB 3.926 33.535 29.700 -0.151 0.000 1.307 31 E HN -0.113 8.154 8.360 -0.155 0.000 0.458 32 F N 0.010 119.910 119.950 -0.082 0.000 2.516 32 F HA -0.164 4.310 4.527 -0.088 0.000 0.351 32 F C -0.517 175.178 175.800 -0.175 0.000 1.208 32 F CA 0.351 58.290 58.000 -0.102 0.000 1.073 32 F CB -0.893 38.060 39.000 -0.079 0.000 1.203 32 F HN 0.213 8.309 8.300 -0.340 0.000 0.602 33 L N 5.489 126.645 121.223 -0.112 0.000 2.329 33 L HA 0.478 4.607 4.340 -0.351 0.000 0.279 33 L C -2.144 174.530 176.870 -0.328 0.000 1.014 33 L CA -3.957 50.654 54.840 -0.382 0.000 0.814 33 L CB 3.171 44.769 42.059 -0.768 0.000 1.257 33 L HN -0.047 8.129 8.230 -0.090 0.000 0.424 34 P HA 0.067 4.404 4.420 -0.138 0.000 0.282 34 P C -2.155 174.961 177.300 -0.305 0.000 1.262 34 P CA -0.818 62.137 63.100 -0.242 0.000 0.773 34 P CB 0.519 32.099 31.700 -0.201 0.000 0.879 35 A N 2.491 125.205 122.820 -0.178 0.000 2.411 35 A HA 0.481 4.512 4.320 -0.482 0.000 0.285 35 A C -2.767 174.663 177.584 -0.257 0.000 1.129 35 A CA -2.658 49.259 52.037 -0.200 0.000 0.736 35 A CB 2.043 21.087 19.000 0.073 0.000 1.186 35 A HN -0.389 7.710 8.150 -0.085 0.000 0.445 36 P HA 0.027 3.639 4.420 -1.348 0.000 0.275 36 P C -1.726 175.253 177.300 -0.535 0.000 1.276 36 P CA -0.574 62.089 63.100 -0.728 0.000 0.782 36 P CB 0.358 31.823 31.700 -0.392 0.000 0.851 37 E N 3.179 122.968 120.200 -0.686 0.000 2.130 37 E HA -0.118 4.138 4.350 -0.156 0.000 0.284 37 E C -0.885 175.569 176.600 -0.243 0.000 1.018 37 E CA -0.155 56.069 56.400 -0.292 0.000 0.817 37 E CB 0.722 30.333 29.700 -0.147 0.000 1.078 37 E HN 0.055 7.788 8.360 -1.045 0.000 0.396 38 D N 3.627 123.962 120.400 -0.109 0.000 4.621 38 D HA -0.326 4.308 4.640 -0.011 0.000 0.241 38 D C -1.937 174.353 176.300 -0.017 0.000 1.065 38 D CA 1.128 55.107 54.000 -0.034 0.000 1.247 38 D CB 0.089 40.891 40.800 0.003 0.000 0.793 38 D HN 0.304 8.632 8.370 -0.071 0.000 0.391 39 V N -4.383 115.538 119.914 0.012 0.000 2.732 39 V HA 0.184 4.377 4.120 0.122 0.000 0.310 39 V C -1.148 174.997 176.094 0.085 0.000 1.053 39 V CA -2.546 59.798 62.300 0.073 0.000 0.957 39 V CB 2.147 34.017 31.823 0.078 0.000 1.018 39 V HN -0.544 7.653 8.190 0.011 0.000 0.452 40 E N 2.304 122.571 120.200 0.113 0.000 2.442 40 E HA -0.206 4.197 4.350 0.088 0.000 0.260 40 E C 1.330 177.986 176.600 0.093 0.000 1.148 40 E CA 0.566 57.026 56.400 0.101 0.000 0.976 40 E CB 1.072 30.839 29.700 0.111 0.000 0.967 40 E HN 0.260 8.706 8.360 0.143 0.000 0.454 41 T N 1.196 115.804 114.554 0.089 0.000 2.620 41 T HA -0.317 4.081 4.350 0.080 0.000 0.267 41 T C 0.992 175.769 174.700 0.128 0.000 1.044 41 T CA 4.160 66.317 62.100 0.095 0.000 1.161 41 T CB -0.109 68.811 68.868 0.086 0.000 0.862 41 T HN 0.312 8.602 8.240 0.083 0.000 0.438 42 N N -1.357 117.439 118.700 0.160 0.000 2.908 42 N HA 0.124 5.025 4.740 0.268 0.000 0.316 42 N C -1.102 174.544 175.510 0.226 0.000 1.619 42 N CA 0.409 53.602 53.050 0.238 0.000 1.045 42 N CB -0.289 38.357 38.487 0.265 0.000 1.357 42 N HN 0.076 8.542 8.380 0.144 0.000 0.501 43 c N -1.023 117.676 118.600 0.165 0.000 2.683 43 c HA 0.108 4.804 4.570 0.210 0.000 0.491 43 c C 1.164 175.355 174.090 0.169 0.000 1.342 43 c CA 0.051 56.488 56.329 0.179 0.000 2.476 43 c CB 1.585 44.193 42.510 0.163 0.000 3.150 43 c HN 0.303 8.545 8.230 0.108 0.052 0.551 44 E N 1.920 122.155 120.200 0.059 0.000 2.197 44 E HA -0.492 3.925 4.350 0.111 0.000 0.205 44 E C 1.475 178.127 176.600 0.087 0.000 1.029 44 E CA 4.365 60.769 56.400 0.007 0.000 0.828 44 E CB -0.228 29.353 29.700 -0.200 0.000 0.737 44 E HN -0.302 8.073 8.360 0.025 0.000 0.464 45 W N -2.631 118.737 121.300 0.113 0.000 2.353 45 W HA -0.217 4.487 4.660 0.073 0.000 0.319 45 W C 2.011 178.650 176.519 0.201 0.000 1.207 45 W CA 1.700 59.105 57.345 0.099 0.000 1.291 45 W CB -0.312 29.152 29.460 0.007 0.000 1.159 45 W HN -0.164 8.039 8.180 0.062 0.015 0.478 46 S N -2.195 113.748 115.700 0.404 0.000 2.440 46 S HA -0.347 4.292 4.470 0.281 0.000 0.238 46 S C 1.373 176.138 174.600 0.276 0.000 1.010 46 S CA 2.823 61.198 58.200 0.292 0.000 0.972 46 S CB -0.745 62.586 63.200 0.217 0.000 0.774 46 S HN -0.114 8.369 8.310 0.384 0.058 0.501 47 A N 1.203 124.206 122.820 0.304 0.000 1.984 47 A HA 0.070 4.503 4.320 0.187 0.000 0.214 47 A C 1.970 179.777 177.584 0.372 0.000 1.173 47 A CA 1.378 53.575 52.037 0.266 0.000 0.673 47 A CB -0.073 19.076 19.000 0.248 0.000 0.830 47 A HN -0.001 8.236 8.150 0.312 0.100 0.453 48 F N 0.212 120.366 119.950 0.341 0.000 2.271 48 F HA -0.411 4.460 4.527 0.574 0.000 0.302 48 F C -0.259 175.732 175.800 0.318 0.000 1.063 48 F CA 2.824 61.072 58.000 0.413 0.000 1.362 48 F CB 0.069 39.301 39.000 0.386 0.000 1.060 48 F HN 0.537 8.964 8.300 0.580 0.221 0.521 49 S N -3.262 112.631 115.700 0.322 0.000 2.414 49 S HA -0.214 4.352 4.470 0.161 0.000 0.227 49 S C 1.345 175.954 174.600 0.015 0.000 1.022 49 S CA 2.208 60.507 58.200 0.165 0.000 0.958 49 S CB 0.288 63.599 63.200 0.185 0.000 0.797 49 S HN -0.118 8.379 8.310 0.377 0.039 0.493 50 c N 2.011 120.590 118.600 -0.035 0.000 2.419 50 c HA -0.250 4.248 4.570 -0.120 0.000 0.283 50 c C 2.119 176.016 174.090 -0.322 0.000 1.373 50 c CA 3.851 60.065 56.329 -0.193 0.000 1.781 50 c CB -1.736 40.622 42.510 -0.254 0.000 1.886 50 c HN 0.107 8.235 8.230 0.039 0.126 0.520 51 F N -3.696 116.083 119.950 -0.284 0.000 2.789 51 F HA 0.034 4.558 4.527 -0.005 0.000 0.300 51 F C 1.151 176.754 175.800 -0.329 0.000 1.132 51 F CA 1.967 59.660 58.000 -0.512 0.000 1.404 51 F CB -0.367 37.525 39.000 -1.847 0.000 1.114 51 F HN -0.675 7.401 8.300 -0.132 0.145 0.584 52 Q N -0.270 119.477 119.800 -0.088 0.000 2.178 52 Q HA -0.065 4.276 4.340 0.002 0.000 0.195 52 Q C 1.994 178.000 176.000 0.010 0.000 0.960 52 Q CA 2.448 58.239 55.803 -0.019 0.000 0.843 52 Q CB 1.262 30.003 28.738 0.005 0.000 0.927 52 Q HN 0.013 8.007 8.270 -0.092 0.220 0.487 53 K N -1.704 118.684 120.400 -0.019 0.000 2.362 53 K HA -0.164 4.152 4.320 -0.007 0.000 0.200 53 K C 1.016 177.575 176.600 -0.069 0.000 1.046 53 K CA 2.096 58.365 56.287 -0.030 0.000 0.952 53 K CB -0.423 32.057 32.500 -0.033 0.000 0.753 53 K HN -0.116 8.115 8.250 -0.030 0.000 0.466 54 A N -0.103 122.650 122.820 -0.111 0.000 1.903 54 A HA -0.302 3.816 4.320 -0.336 0.000 0.219 54 A C -0.560 176.926 177.584 -0.163 0.000 1.191 54 A CA 1.748 53.624 52.037 -0.269 0.000 0.638 54 A CB 0.007 18.724 19.000 -0.472 0.000 0.823 54 A HN -0.392 7.744 8.150 -0.085 -0.037 0.451 55 Q N -3.409 116.385 119.800 -0.010 0.000 2.387 55 Q HA -0.345 4.036 4.340 0.069 0.000 0.342 55 Q C -1.887 174.144 176.000 0.053 0.000 1.318 55 Q CA -0.431 55.390 55.803 0.030 0.000 0.909 55 Q CB -0.721 28.015 28.738 -0.003 0.000 1.032 55 Q HN -0.571 7.735 8.270 0.050 -0.006 0.308 56 L N 3.589 124.907 121.223 0.159 0.000 2.456 56 L HA 0.012 4.472 4.340 0.200 0.000 0.277 56 L C -1.516 175.416 176.870 0.103 0.000 1.124 56 L CA 0.422 55.378 54.840 0.193 0.000 0.880 56 L CB -0.576 41.649 42.059 0.277 0.000 1.192 56 L HN 0.044 8.388 8.230 0.191 0.000 0.463 57 K N 6.172 126.613 120.400 0.068 0.000 2.206 57 K HA 0.145 4.489 4.320 0.040 0.000 0.264 57 K C -0.883 175.741 176.600 0.041 0.000 0.967 57 K CA -1.449 54.862 56.287 0.039 0.000 0.844 57 K CB 2.921 35.428 32.500 0.012 0.000 1.099 57 K HN 0.177 8.463 8.250 0.060 0.000 0.441 58 S N 4.949 120.668 115.700 0.032 0.000 2.616 58 S HA 0.306 4.896 4.470 0.042 -0.094 0.277 58 S C 0.441 175.049 174.600 0.012 0.000 1.234 58 S CA -1.439 56.778 58.200 0.028 0.000 1.028 58 S CB 1.531 64.742 63.200 0.017 0.000 0.988 58 S HN 0.182 8.507 8.310 0.026 0.000 0.522 59 A N 1.762 124.589 122.820 0.012 0.000 2.042 59 A HA -0.209 4.110 4.320 -0.002 0.000 0.222 59 A C -0.650 176.932 177.584 -0.003 0.000 1.167 59 A CA 1.360 53.399 52.037 0.003 0.000 0.649 59 A CB -0.288 18.716 19.000 0.006 0.000 0.809 59 A HN 0.299 8.397 8.150 0.021 0.065 0.457 60 N N -4.427 114.270 118.700 -0.005 0.000 2.614 60 N HA -0.243 4.487 4.740 -0.016 0.000 0.276 60 N C -0.370 175.134 175.510 -0.010 0.000 1.119 60 N CA 1.256 54.300 53.050 -0.010 0.000 0.742 60 N CB -2.264 36.219 38.487 -0.007 0.000 0.900 60 N HN 0.092 8.435 8.380 -0.004 0.034 0.549 61 T N -3.628 110.919 114.554 -0.011 0.000 3.144 61 T HA 0.175 4.520 4.350 -0.008 0.000 0.290 61 T C 0.080 174.773 174.700 -0.012 0.000 0.966 61 T CA -0.745 61.349 62.100 -0.009 0.000 0.907 61 T CB 1.096 69.961 68.868 -0.004 0.000 1.152 61 T HN 0.110 8.341 8.240 -0.014 0.000 0.532 62 G N 1.232 110.020 108.800 -0.019 0.000 3.436 62 G HA2 -0.275 3.668 3.960 -0.029 0.000 0.685 62 G HA3 -0.275 3.675 3.960 -0.017 0.000 0.685 62 G C -1.997 172.886 174.900 -0.028 0.000 1.039 62 G CA -0.370 44.716 45.100 -0.023 0.000 0.879 62 G HN -0.219 8.057 8.290 -0.023 0.000 0.478 63 N N 2.218 120.889 118.700 -0.048 0.000 2.545 63 N HA -0.090 4.624 4.740 -0.043 0.000 0.332 63 N C -1.202 174.230 175.510 -0.129 0.000 1.143 63 N CA 0.376 53.391 53.050 -0.059 0.000 2.385 63 N CB 0.248 38.715 38.487 -0.033 0.000 1.578 63 N HN -0.087 8.259 8.380 -0.057 0.000 1.548 64 N N 0.462 119.051 118.700 -0.185 0.000 2.458 64 N HA 0.250 4.741 4.740 -0.415 0.000 0.274 64 N C -0.160 175.200 175.510 -0.249 0.000 1.242 64 N CA -0.155 52.663 53.050 -0.387 0.000 0.904 64 N CB 1.256 39.288 38.487 -0.758 0.000 1.206 64 N HN 0.256 9.054 8.380 -0.124 -0.492 0.510 65 E N 2.776 122.892 120.200 -0.140 0.000 2.014 65 E HA -0.265 4.043 4.350 -0.069 0.000 0.190 65 E C 1.778 178.332 176.600 -0.077 0.000 0.980 65 E CA 3.624 59.975 56.400 -0.083 0.000 0.807 65 E CB 0.297 29.966 29.700 -0.051 0.000 0.770 65 E HN 0.417 8.638 8.360 -0.120 0.066 0.451 66 R N -1.278 119.178 120.500 -0.074 0.000 2.105 66 R HA -0.275 4.043 4.340 -0.036 0.000 0.239 66 R C 1.738 177.998 176.300 -0.066 0.000 1.135 66 R CA 2.582 58.649 56.100 -0.055 0.000 0.967 66 R CB -1.286 28.986 30.300 -0.046 0.000 0.861 66 R HN 0.145 8.371 8.270 -0.074 0.000 0.442 67 I N -2.086 118.412 120.570 -0.120 0.000 2.179 67 I HA -0.249 3.875 4.170 -0.076 0.000 0.242 67 I C 1.916 177.980 176.117 -0.088 0.000 1.088 67 I CA 2.511 63.730 61.300 -0.135 0.000 1.357 67 I CB -0.307 37.525 38.000 -0.280 0.000 1.051 67 I HN -0.267 7.845 8.210 -0.157 0.004 0.409 68 I N 0.477 120.980 120.570 -0.112 0.000 2.236 68 I HA -0.481 3.704 4.170 0.025 0.000 0.249 68 I C 0.982 177.109 176.117 0.016 0.000 1.102 68 I CA 3.914 65.202 61.300 -0.020 0.000 1.365 68 I CB -0.625 37.368 38.000 -0.013 0.000 1.051 68 I HN -0.318 7.609 8.210 -0.173 0.178 0.420 69 N N -1.439 117.261 118.700 -0.000 0.000 2.334 69 N HA -0.316 4.440 4.740 0.027 0.000 0.187 69 N C 1.804 177.330 175.510 0.028 0.000 1.016 69 N CA 2.884 55.944 53.050 0.016 0.000 0.879 69 N CB -0.327 38.163 38.487 0.005 0.000 0.965 69 N HN -0.511 7.739 8.380 -0.023 0.116 0.438 70 V N -3.687 116.242 119.914 0.025 0.000 2.591 70 V HA -0.234 3.905 4.120 0.033 0.000 0.249 70 V C 1.404 177.529 176.094 0.051 0.000 1.053 70 V CA 3.972 66.293 62.300 0.036 0.000 1.068 70 V CB 0.031 31.875 31.823 0.034 0.000 0.689 70 V HN 0.398 8.387 8.190 0.011 0.207 0.462 71 S N 0.834 116.572 115.700 0.063 0.000 2.406 71 S HA -0.229 4.279 4.470 0.062 0.000 0.224 71 S C 1.678 176.328 174.600 0.082 0.000 1.030 71 S CA 4.348 62.592 58.200 0.073 0.000 0.958 71 S CB 0.225 63.480 63.200 0.093 0.000 0.811 71 S HN -0.156 8.037 8.310 0.061 0.153 0.489 72 I N 2.977 123.596 120.570 0.082 0.000 2.127 72 I HA -0.729 3.512 4.170 0.118 0.000 0.241 72 I C 1.383 177.552 176.117 0.088 0.000 1.075 72 I CA 4.966 66.321 61.300 0.092 0.000 1.334 72 I CB -0.494 37.551 38.000 0.075 0.000 1.040 72 I HN 0.251 8.503 8.210 0.070 0.000 0.405 73 K N -1.288 119.154 120.400 0.070 0.000 2.001 73 K HA -0.422 3.938 4.320 0.067 0.000 0.223 73 K C 2.082 178.731 176.600 0.082 0.000 1.055 73 K CA 3.331 59.658 56.287 0.068 0.000 0.965 73 K CB -0.359 32.173 32.500 0.053 0.000 0.730 73 K HN -0.587 7.699 8.250 0.060 0.000 0.449 74 K N -2.531 117.914 120.400 0.076 0.000 1.991 74 K HA -0.276 4.097 4.320 0.089 0.000 0.212 74 K C 1.894 178.560 176.600 0.108 0.000 1.049 74 K CA 2.472 58.808 56.287 0.082 0.000 0.932 74 K CB 0.226 32.758 32.500 0.054 0.000 0.717 74 K HN -0.840 7.449 8.250 0.065 0.000 0.441 75 L N -2.342 118.947 121.223 0.110 0.000 2.064 75 L HA -0.353 4.101 4.340 0.190 0.000 0.216 75 L C 1.711 178.695 176.870 0.190 0.000 1.077 75 L CA 3.114 58.063 54.840 0.182 0.000 0.766 75 L CB 0.208 42.386 42.059 0.198 0.000 0.890 75 L HN 0.383 8.554 8.230 0.092 0.115 0.435 76 K N -2.494 117.991 120.400 0.141 0.000 3.216 76 K HA -0.091 4.292 4.320 0.104 0.000 0.277 76 K C -1.043 175.640 176.600 0.138 0.000 1.246 76 K CA -0.139 56.219 56.287 0.118 0.000 1.227 76 K CB -1.300 31.259 32.500 0.098 0.000 1.487 76 K HN 0.299 8.415 8.250 0.125 0.208 0.341 77 R N 0.283 120.889 120.500 0.177 0.000 2.357 77 R HA 0.004 4.477 4.340 0.221 0.000 0.296 77 R C -0.350 176.202 176.300 0.420 0.000 1.052 77 R CA -1.677 54.594 56.100 0.285 0.000 0.988 77 R CB 0.767 31.305 30.300 0.397 0.000 1.025 77 R HN -0.227 8.051 8.270 0.157 0.086 0.469 78 K N 3.610 124.226 120.400 0.361 0.000 2.185 78 K HA 0.263 4.985 4.320 0.373 -0.179 0.271 78 K C -1.450 175.409 176.600 0.431 0.000 1.013 78 K CA -2.060 54.441 56.287 0.357 0.000 0.943 78 K CB 0.353 32.969 32.500 0.193 0.000 0.998 78 K HN 0.078 8.486 8.250 0.263 0.000 0.468 79 P HA 0.231 4.545 4.420 -0.177 0.000 0.277 79 P C -2.036 175.214 177.300 -0.082 0.000 1.271 79 P CA -1.954 61.203 63.100 0.096 0.000 0.795 79 P CB -0.812 31.047 31.700 0.264 0.000 1.101 80 P HA -0.028 4.262 4.420 -0.216 0.000 0.260 80 P C -1.195 175.945 177.300 -0.267 0.000 1.651 80 P CA -0.134 62.751 63.100 -0.359 0.000 1.139 80 P CB -1.931 29.374 31.700 -0.658 0.000 1.756 81 S N 2.191 117.815 115.700 -0.127 0.000 3.400 81 S HA -0.375 4.069 4.470 -0.043 0.000 0.854 81 S C -0.010 174.549 174.600 -0.067 0.000 1.167 81 S CA 0.657 58.808 58.200 -0.082 0.000 0.985 81 S CB 0.792 63.937 63.200 -0.091 0.000 0.666 81 S HN -0.138 8.124 8.310 -0.080 0.000 0.276 82 T N 0.917 115.455 114.554 -0.027 0.000 11.712 82 T HA -0.504 3.852 4.350 0.009 0.000 0.372 82 T C -0.499 174.214 174.700 0.021 0.000 1.500 82 T CA 3.078 65.174 62.100 -0.006 0.000 2.132 82 T CB -0.071 68.782 68.868 -0.026 0.000 2.531 82 T HN 0.446 8.674 8.240 -0.019 0.000 0.620 83 N N 0.972 119.677 118.700 0.008 0.000 2.565 83 N HA 0.011 4.805 4.740 0.090 0.000 0.328 83 N C -1.829 173.722 175.510 0.068 0.000 0.599 83 N CA 0.637 53.732 53.050 0.074 0.000 1.240 83 N CB 1.954 40.517 38.487 0.126 0.000 1.951 83 N HN 0.053 8.418 8.380 -0.025 0.000 1.657 84 A N 1.532 124.393 122.820 0.069 0.000 2.646 84 A HA 0.321 4.713 4.320 0.121 0.000 0.312 84 A C -1.506 176.082 177.584 0.007 0.000 1.245 84 A CA -0.708 51.387 52.037 0.096 0.000 0.755 84 A CB 0.333 19.425 19.000 0.154 0.000 1.132 84 A HN -0.221 7.960 8.150 0.051 0.000 0.458 85 G N 1.891 110.670 108.800 -0.035 0.000 2.819 85 G HA2 -0.302 3.415 3.960 -0.405 0.000 0.682 85 G HA3 -0.302 3.343 3.960 -0.525 0.000 0.682 85 G C -0.673 174.104 174.900 -0.204 0.000 1.481 85 G CA -0.352 44.561 45.100 -0.313 0.000 0.904 85 G HN -0.146 8.159 8.290 0.024 0.000 0.563 86 R N -0.785 119.574 120.500 -0.235 0.000 2.320 86 R HA 0.020 4.303 4.340 -0.095 0.000 0.193 86 R C 0.407 176.637 176.300 -0.116 0.000 0.885 86 R CA 0.695 56.721 56.100 -0.124 0.000 1.085 86 R CB 0.961 31.216 30.300 -0.076 0.000 1.253 86 R HN 0.274 8.334 8.270 -0.351 0.000 0.636 87 R N 1.861 122.274 120.500 -0.146 0.000 2.825 87 R HA 0.052 4.351 4.340 -0.069 0.000 0.261 87 R C -1.032 175.200 176.300 -0.114 0.000 1.341 87 R CA -1.243 54.799 56.100 -0.097 0.000 1.353 87 R CB -1.454 28.813 30.300 -0.056 0.000 1.191 87 R HN -0.206 7.946 8.270 -0.197 0.000 0.590 88 Q N 1.418 121.161 119.800 -0.095 0.000 2.431 88 Q HA -0.391 3.912 4.340 -0.063 0.000 0.344 88 Q C -0.983 174.954 176.000 -0.104 0.000 1.384 88 Q CA 0.915 56.674 55.803 -0.074 0.000 0.984 88 Q CB -1.023 27.692 28.738 -0.038 0.000 1.204 88 Q HN 0.268 8.489 8.270 -0.081 0.000 0.392 89 K N -3.473 116.811 120.400 -0.192 0.000 1.929 89 K HA -0.371 3.682 4.320 -0.446 0.000 0.545 89 K C -1.082 175.371 176.600 -0.246 0.000 1.695 89 K CA 2.035 58.169 56.287 -0.254 0.000 1.020 89 K CB -0.269 32.208 32.500 -0.038 0.000 1.614 89 K HN 0.220 8.350 8.250 -0.201 0.000 0.730 90 H N -5.218 113.869 119.070 0.029 0.000 5.007 90 H HA 0.094 4.662 4.556 0.020 0.000 0.097 90 H C 1.076 176.425 175.328 0.033 0.000 1.290 90 H CA -0.301 55.763 56.048 0.025 0.000 0.819 90 H CB -0.202 29.571 29.762 0.018 0.000 1.359 90 H HN 0.124 8.580 8.280 0.292 0.000 0.119 91 R N 0.844 121.476 120.500 0.221 0.000 2.134 91 R HA -0.207 4.156 4.340 0.039 0.000 0.248 91 R C -0.531 175.840 176.300 0.118 0.000 1.143 91 R CA 2.467 58.617 56.100 0.084 0.000 0.957 91 R CB 0.009 30.321 30.300 0.020 0.000 0.867 91 R HN 0.462 8.764 8.270 0.052 0.000 0.441 92 L N -8.718 112.605 121.223 0.167 0.000 2.921 92 L HA 0.294 4.693 4.340 0.099 0.000 0.261 92 L C -0.891 176.056 176.870 0.128 0.000 0.984 92 L CA -0.773 54.141 54.840 0.123 0.000 0.951 92 L CB 1.404 43.523 42.059 0.100 0.000 1.495 92 L HN -0.624 7.761 8.230 0.252 -0.004 0.414 93 T N -3.596 111.012 114.554 0.090 0.000 2.922 93 T HA 0.079 4.476 4.350 0.079 0.000 0.285 93 T C -0.469 174.280 174.700 0.081 0.000 1.005 93 T CA -0.558 61.587 62.100 0.075 0.000 1.061 93 T CB 1.149 70.046 68.868 0.049 0.000 1.007 93 T HN -0.077 8.208 8.240 0.075 0.000 0.502 94 c N 2.228 120.876 118.600 0.080 0.000 2.802 94 c HA 0.309 4.930 4.570 0.084 0.000 0.307 94 c C -1.442 172.683 174.090 0.059 0.000 1.222 94 c CA -2.859 53.521 56.329 0.086 0.000 1.580 94 c CB 1.085 43.669 42.510 0.122 0.000 2.119 94 c HN 0.239 8.512 8.230 0.071 0.000 0.479 95 P HA 0.122 4.545 4.420 0.006 0.000 0.297 95 P C -1.205 176.098 177.300 0.005 0.000 1.303 95 P CA -0.599 62.506 63.100 0.008 0.000 0.753 95 P CB 0.520 32.206 31.700 -0.023 0.000 1.281 96 S N -1.386 114.294 115.700 -0.032 0.000 2.611 96 S HA -0.114 4.353 4.470 -0.004 0.000 0.252 96 S C -0.461 174.122 174.600 -0.027 0.000 1.369 96 S CA 0.717 58.897 58.200 -0.032 0.000 0.975 96 S CB 0.675 63.839 63.200 -0.060 0.000 0.937 96 S HN -0.105 8.174 8.310 -0.052 0.000 0.584 97 c N -0.081 118.517 118.600 -0.004 0.000 2.810 97 c HA -0.022 4.613 4.570 0.109 0.000 0.283 97 c C -0.273 173.815 174.090 -0.002 0.000 1.408 97 c CA 0.309 56.665 56.329 0.044 0.000 1.727 97 c CB -0.018 42.529 42.510 0.062 0.000 2.089 97 c HN 0.007 8.232 8.230 -0.007 0.000 0.608 98 D N 1.121 121.504 120.400 -0.029 0.000 2.482 98 D HA -0.052 4.578 4.640 -0.017 0.000 0.244 98 D C -0.545 175.690 176.300 -0.107 0.000 1.242 98 D CA 1.609 55.579 54.000 -0.049 0.000 1.097 98 D CB -1.187 39.582 40.800 -0.052 0.000 1.109 98 D HN 0.107 8.463 8.370 -0.023 0.000 0.510 99 S N 2.833 118.418 115.700 -0.191 0.000 3.171 99 S HA 0.071 4.427 4.470 -0.189 0.000 0.258 99 S C 0.330 174.775 174.600 -0.259 0.000 1.083 99 S CA 0.462 58.483 58.200 -0.298 0.000 0.801 99 S CB 1.335 64.248 63.200 -0.478 0.000 0.831 99 S HN -0.174 8.027 8.310 -0.162 0.012 0.462 100 Y N 1.659 121.937 120.300 -0.037 0.000 2.153 100 Y HA -0.160 4.379 4.550 -0.019 0.000 0.383 100 Y C -0.093 175.784 175.900 -0.038 0.000 1.281 100 Y CA 0.384 58.466 58.100 -0.030 0.000 1.804 100 Y CB 0.126 38.567 38.460 -0.031 0.000 1.546 100 Y HN -0.545 7.420 8.280 -0.525 0.000 0.694 101 E N -1.625 118.675 120.200 0.166 0.000 2.250 101 E HA 0.074 4.450 4.350 0.043 0.000 0.265 101 E C -0.120 176.519 176.600 0.065 0.000 1.033 101 E CA -0.612 55.835 56.400 0.079 0.000 0.888 101 E CB 1.550 31.291 29.700 0.068 0.000 1.151 101 E HN 0.268 8.756 8.360 0.212 0.000 0.412 102 K N 0.343 120.777 120.400 0.056 0.000 2.155 102 K HA 0.323 4.781 4.320 0.006 -0.135 0.237 102 K C 0.237 176.880 176.600 0.071 0.000 1.040 102 K CA 0.072 56.395 56.287 0.059 0.000 0.912 102 K CB 0.881 33.463 32.500 0.137 0.000 1.137 102 K HN 0.224 8.507 8.250 0.055 0.000 0.498 103 K N -2.714 117.714 120.400 0.047 0.000 2.614 103 K HA 0.388 4.745 4.320 0.060 0.000 0.293 103 K C -2.861 173.754 176.600 0.027 0.000 1.045 103 K CA -2.227 54.092 56.287 0.054 0.000 0.880 103 K CB 2.710 35.258 32.500 0.081 0.000 1.552 103 K HN 0.227 8.480 8.250 0.004 0.000 0.404 104 P HA 0.537 4.947 4.420 -0.017 0.000 0.277 104 P C -1.294 176.082 177.300 0.125 0.000 1.271 104 P CA -1.916 61.205 63.100 0.035 0.000 0.795 104 P CB -1.051 30.666 31.700 0.029 0.000 1.101 105 P HA -0.104 4.558 4.420 0.404 0.000 0.217 105 P C 1.263 178.692 177.300 0.215 0.000 1.154 105 P CA 2.738 65.982 63.100 0.240 0.000 0.841 105 P CB 0.021 31.816 31.700 0.159 0.000 0.788 106 K N -2.004 118.471 120.400 0.124 0.000 2.074 106 K HA -0.383 3.983 4.320 0.077 0.000 0.209 106 K C 2.133 178.787 176.600 0.091 0.000 1.048 106 K CA 3.411 59.750 56.287 0.086 0.000 0.926 106 K CB -1.288 31.244 32.500 0.054 0.000 0.713 106 K HN 0.329 8.636 8.250 0.095 0.000 0.444 107 E N -0.723 119.548 120.200 0.117 0.000 2.033 107 E HA -0.174 4.225 4.350 0.081 0.000 0.189 107 E C 1.911 178.624 176.600 0.188 0.000 0.979 107 E CA 2.405 58.877 56.400 0.121 0.000 0.802 107 E CB -0.246 29.518 29.700 0.107 0.000 0.763 107 E HN -0.208 8.225 8.360 0.120 -0.001 0.449 108 F N 1.363 121.371 119.950 0.096 0.000 2.184 108 F HA -0.370 4.255 4.527 0.164 0.000 0.301 108 F C 1.344 177.305 175.800 0.268 0.000 1.076 108 F CA 3.036 61.130 58.000 0.158 0.000 1.295 108 F CB -0.138 38.920 39.000 0.098 0.000 1.026 108 F HN 0.356 8.745 8.300 0.350 0.122 0.494 109 L N -1.914 119.293 121.223 -0.027 0.000 2.130 109 L HA -0.200 3.971 4.340 -0.283 0.000 0.200 109 L C 1.906 178.734 176.870 -0.070 0.000 1.075 109 L CA 2.475 57.238 54.840 -0.129 0.000 0.768 109 L CB -1.304 40.732 42.059 -0.038 0.000 0.933 109 L HN 0.353 8.639 8.230 0.128 0.022 0.451 110 E N -0.867 119.325 120.200 -0.013 0.000 2.331 110 E HA -0.401 3.917 4.350 -0.054 0.000 0.199 110 E C 2.712 179.304 176.600 -0.014 0.000 1.008 110 E CA 2.996 59.382 56.400 -0.022 0.000 0.843 110 E CB -0.059 29.641 29.700 0.000 0.000 0.761 110 E HN -0.323 8.050 8.360 0.022 0.000 0.507 111 R N -1.972 118.552 120.500 0.039 0.000 2.074 111 R HA -0.042 4.324 4.340 0.045 0.000 0.218 111 R C 1.346 177.683 176.300 0.061 0.000 1.137 111 R CA 2.769 58.923 56.100 0.089 0.000 0.998 111 R CB 0.205 30.623 30.300 0.196 0.000 0.895 111 R HN 0.221 8.298 8.270 0.066 0.233 0.442 112 F N 2.706 122.520 119.950 -0.227 0.000 2.043 112 F HA -0.442 3.100 4.527 -1.642 0.000 0.297 112 F C 1.230 176.647 175.800 -0.639 0.000 1.121 112 F CA 2.029 59.468 58.000 -0.934 0.000 1.199 112 F CB -0.308 38.053 39.000 -1.064 0.000 0.968 112 F HN -0.106 8.171 8.300 0.155 0.116 0.478 113 K N -1.838 118.280 120.400 -0.469 0.000 2.074 113 K HA -0.518 3.398 4.320 -0.674 0.000 0.209 113 K C 2.041 178.466 176.600 -0.291 0.000 1.048 113 K CA 4.160 60.169 56.287 -0.462 0.000 0.926 113 K CB -0.694 31.617 32.500 -0.314 0.000 0.713 113 K HN 0.149 8.207 8.250 -0.320 0.000 0.444 114 S N 0.200 115.787 115.700 -0.187 0.000 2.345 114 S HA -0.209 4.182 4.470 -0.132 0.000 0.220 114 S C 2.171 176.700 174.600 -0.118 0.000 1.031 114 S CA 2.950 61.074 58.200 -0.127 0.000 0.996 114 S CB -0.597 62.558 63.200 -0.075 0.000 0.882 114 S HN -0.736 7.405 8.310 -0.156 0.076 0.445 115 L N 1.388 122.555 121.223 -0.093 0.000 2.089 115 L HA -0.375 3.951 4.340 -0.023 0.000 0.213 115 L C 1.622 178.429 176.870 -0.105 0.000 1.079 115 L CA 2.982 57.791 54.840 -0.052 0.000 0.758 115 L CB -0.734 41.355 42.059 0.050 0.000 0.891 115 L HN 0.653 8.710 8.230 -0.076 0.127 0.433 116 L N -2.229 118.886 121.223 -0.180 0.000 1.961 116 L HA -0.380 4.001 4.340 -0.156 -0.135 0.209 116 L C 2.699 179.501 176.870 -0.114 0.000 1.075 116 L CA 3.232 57.967 54.840 -0.176 0.000 0.749 116 L CB -0.454 41.442 42.059 -0.272 0.000 0.890 116 L HN 0.147 8.129 8.230 -0.263 0.091 0.433 117 Q N -3.538 116.197 119.800 -0.109 0.000 2.515 117 Q HA -0.318 4.066 4.340 0.073 0.000 0.215 117 Q C 1.821 177.761 176.000 -0.099 0.000 0.983 117 Q CA 2.422 58.193 55.803 -0.054 0.000 0.905 117 Q CB -0.774 27.904 28.738 -0.100 0.000 0.961 117 Q HN -0.061 8.114 8.270 -0.159 0.000 0.503 118 K N -0.993 119.353 120.400 -0.090 0.000 2.017 118 K HA -0.177 4.081 4.320 -0.103 0.000 0.207 118 K C 1.925 178.508 176.600 -0.027 0.000 1.035 118 K CA 2.679 58.922 56.287 -0.075 0.000 0.947 118 K CB 0.320 32.784 32.500 -0.060 0.000 0.749 118 K HN 0.039 8.036 8.250 -0.098 0.195 0.443 119 M N -1.980 117.590 119.600 -0.050 0.000 2.544 119 M HA 0.041 4.768 4.480 0.027 -0.231 0.251 119 M C 1.945 178.210 176.300 -0.059 0.000 1.189 119 M CA 1.590 56.862 55.300 -0.047 0.000 1.218 119 M CB 0.297 32.817 32.600 -0.134 0.000 1.259 119 M HN -0.169 8.069 8.290 -0.087 0.000 0.495 120 I N 0.456 120.879 120.570 -0.244 0.000 2.103 120 I HA -0.619 3.241 4.170 -0.517 0.000 0.241 120 I C 1.629 177.754 176.117 0.015 0.000 1.036 120 I CA 3.496 64.627 61.300 -0.282 0.000 1.300 120 I CB -1.016 36.783 38.000 -0.336 0.000 1.010 120 I HN -0.055 7.970 8.210 -0.309 0.000 0.406 121 H N -1.331 117.703 119.070 -0.061 0.000 2.287 121 H HA -0.467 4.090 4.556 0.002 0.000 0.292 121 H C 1.982 177.327 175.328 0.027 0.000 1.068 121 H CA 3.746 59.787 56.048 -0.011 0.000 1.192 121 H CB 0.020 29.765 29.762 -0.028 0.000 1.360 121 H HN -0.269 7.965 8.280 0.096 0.104 0.516 122 Q N -1.146 118.953 119.800 0.499 0.000 2.173 122 Q HA -0.447 4.307 4.340 0.386 -0.183 0.208 122 Q C 1.670 177.750 176.000 0.133 0.000 0.989 122 Q CA 2.381 58.377 55.803 0.321 0.000 0.872 122 Q CB -0.952 27.920 28.738 0.224 0.000 0.909 122 Q HN -0.022 8.528 8.270 0.467 0.000 0.420 123 H N -1.047 118.038 119.070 0.025 0.000 2.472 123 H HA -0.300 4.274 4.556 0.029 0.000 0.296 123 H C 1.790 177.114 175.328 -0.005 0.000 1.120 123 H CA 3.083 59.141 56.048 0.017 0.000 1.250 123 H CB 0.284 30.062 29.762 0.027 0.000 1.366 123 H HN 0.214 8.408 8.280 0.229 0.223 0.524 124 L N -3.005 118.227 121.223 0.014 0.000 2.189 124 L HA 0.045 4.338 4.340 -0.079 0.000 0.199 124 L C -0.068 176.752 176.870 -0.083 0.000 1.074 124 L CA 2.136 56.932 54.840 -0.072 0.000 0.783 124 L CB 1.749 43.744 42.059 -0.107 0.000 0.955 124 L HN 0.412 8.485 8.230 0.016 0.167 0.460 125 S N -4.381 111.266 115.700 -0.088 0.000 2.562 125 S HA 0.118 4.570 4.470 -0.029 0.000 0.274 125 S C -0.331 174.301 174.600 0.054 0.000 1.160 125 S CA -0.757 57.419 58.200 -0.039 0.000 0.933 125 S CB 1.232 64.400 63.200 -0.053 0.000 1.100 125 S HN -0.624 7.565 8.310 -0.134 0.041 0.468 126 S N 5.187 120.931 115.700 0.074 0.000 2.444 126 S HA -0.279 4.282 4.470 0.153 0.000 0.225 126 S C -0.132 174.593 174.600 0.207 0.000 1.042 126 S CA 3.592 61.870 58.200 0.130 0.000 1.132 126 S CB 0.047 63.290 63.200 0.072 0.000 1.099 126 S HN 0.626 8.955 8.310 0.032 0.000 0.417 127 R N -0.365 120.218 120.500 0.139 0.000 2.388 127 R HA -0.166 4.228 4.340 0.091 0.000 0.344 127 R C -1.713 174.649 176.300 0.103 0.000 1.043 127 R CA 0.232 56.413 56.100 0.136 0.000 0.776 127 R CB -0.659 29.779 30.300 0.229 0.000 2.324 127 R HN 0.077 8.402 8.270 0.092 0.000 0.479 128 T N 1.425 116.025 114.554 0.077 0.000 1.910 128 T HA -0.368 4.021 4.350 0.065 0.000 0.585 128 T C -1.455 173.284 174.700 0.066 0.000 0.906 128 T CA 0.801 62.936 62.100 0.059 0.000 3.110 128 T CB 0.060 68.944 68.868 0.026 0.000 1.812 128 T HN 0.040 8.321 8.240 0.068 0.000 0.387 129 H N 5.277 124.345 119.070 -0.003 0.000 2.580 129 H HA 0.057 4.597 4.556 -0.027 0.000 0.322 129 H C 0.182 175.500 175.328 -0.018 0.000 1.082 129 H CA 0.331 56.371 56.048 -0.013 0.000 1.383 129 H CB 0.550 30.310 29.762 -0.003 0.000 1.450 129 H HN 0.003 8.403 8.280 0.200 0.000 0.505 130 G N 7.217 115.652 108.800 -0.609 0.000 2.681 130 G HA2 -0.094 3.505 3.960 -0.601 0.000 0.210 130 G HA3 -0.094 3.724 3.960 -0.236 0.000 0.210 130 G C -1.781 172.946 174.900 -0.288 0.000 3.399 130 G CA -0.115 44.716 45.100 -0.448 0.000 0.649 130 G HN 0.239 8.187 8.290 -0.570 0.000 0.428 131 S N 1.376 116.895 115.700 -0.302 0.000 2.614 131 S HA 0.262 4.646 4.470 -0.144 0.000 0.288 131 S C -1.353 173.172 174.600 -0.126 0.000 1.137 131 S CA 0.156 58.250 58.200 -0.177 0.000 0.992 131 S CB 0.932 64.035 63.200 -0.163 0.000 1.026 131 S HN 0.022 8.090 8.310 -0.403 0.000 0.486 132 E N 3.985 124.132 120.200 -0.087 0.000 2.935 132 E HA 0.058 4.377 4.350 -0.051 0.000 0.321 132 E C -2.113 174.461 176.600 -0.043 0.000 1.070 132 E CA 1.002 57.367 56.400 -0.057 0.000 0.882 132 E CB 1.189 30.859 29.700 -0.050 0.000 1.224 132 E HN 0.127 8.437 8.360 -0.083 0.000 0.445 133 D N 1.500 121.881 120.400 -0.032 0.000 2.690 133 D HA 0.202 4.827 4.640 -0.026 0.000 0.235 133 D C -0.581 175.710 176.300 -0.016 0.000 1.327 133 D CA 0.576 54.561 54.000 -0.025 0.000 1.264 133 D CB 0.695 41.479 40.800 -0.026 0.000 1.574 133 D HN 0.195 8.547 8.370 -0.029 0.000 0.421 134 S N 0.000 115.692 115.700 -0.014 0.000 2.498 134 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 134 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 134 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 134 S HN 0.000 8.300 8.310 -0.016 0.000 0.517