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 2khn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHSH MAQFPTPFGG SLDTWAITVE ERAKHDQQFH SLKPISGFIT DATA SEQUENCE GDQARNFFFQ SGLPQPVLAQ IWALADMNND GRMDQVEFSI AMKLIKLKLQ DATA SEQUENCE GYQLPSALPP VMKQQPVAIS S 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 4.441 4.480 -0.064 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 G N 6.020 114.796 108.800 -0.040 0.000 2.683 2 G HA2 -0.280 3.644 3.960 -0.060 0.000 0.234 2 G HA3 -0.280 3.708 3.960 0.046 0.000 0.234 2 G C -1.595 173.372 174.900 0.112 0.000 1.135 2 G CA -0.134 44.968 45.100 0.003 0.000 0.975 2 G HN 0.626 8.868 8.290 -0.080 0.000 0.511 3 H N -2.712 116.404 119.070 0.077 0.000 4.618 3 H HA -0.513 4.532 4.556 0.154 -0.396 0.257 3 H C -0.907 174.546 175.328 0.210 0.000 0.545 3 H CA 1.144 57.261 56.048 0.116 0.000 0.688 3 H CB -0.069 29.711 29.762 0.031 0.000 0.965 3 H HN -0.147 8.249 8.280 -0.187 -0.228 0.303 4 H N -1.229 117.930 119.070 0.149 0.000 3.043 4 H HA 0.110 4.686 4.556 0.033 0.000 0.317 4 H C -2.603 172.774 175.328 0.082 0.000 1.321 4 H CA -0.633 55.459 56.048 0.074 0.000 1.243 4 H CB 2.089 31.907 29.762 0.093 0.000 1.924 4 H HN 0.214 8.686 8.280 0.320 0.000 0.527 5 H N 1.800 120.652 119.070 -0.364 0.000 3.179 5 H HA 0.239 4.890 4.556 -0.434 -0.356 0.331 5 H C -2.492 172.535 175.328 -0.503 0.000 1.013 5 H CA 0.421 56.230 56.048 -0.399 0.000 1.430 5 H CB 2.326 31.929 29.762 -0.265 0.000 1.895 5 H HN 0.194 8.315 8.280 -0.265 0.000 0.468 6 H N 6.751 125.535 119.070 -0.477 0.000 2.917 6 H HA 0.198 4.603 4.556 -0.252 0.000 0.279 6 H C -1.072 174.066 175.328 -0.317 0.000 1.211 6 H CA -0.292 55.574 56.048 -0.304 0.000 1.534 6 H CB 1.083 30.792 29.762 -0.089 0.000 1.581 6 H HN 0.065 8.608 8.280 -0.457 -0.537 0.510 7 H N 7.161 125.974 119.070 -0.428 0.000 3.092 7 H HA 0.048 4.460 4.556 -0.317 -0.046 0.263 7 H C -1.363 173.965 175.328 0.000 0.000 1.611 7 H CA -0.669 55.236 56.048 -0.239 0.000 1.457 7 H CB -0.841 28.846 29.762 -0.124 0.000 1.731 7 H HN 0.386 8.431 8.280 -0.392 0.000 0.532 8 H N 7.370 126.376 119.070 -0.107 0.000 2.705 8 H HA 0.090 4.587 4.556 -0.097 0.000 0.291 8 H C -1.188 174.119 175.328 -0.035 0.000 1.085 8 H CA -0.776 55.232 56.048 -0.066 0.000 1.357 8 H CB 0.325 30.096 29.762 0.014 0.000 1.419 8 H HN -0.408 7.910 8.280 0.118 0.033 0.462 9 S N 8.982 124.474 115.700 -0.347 0.000 2.488 9 S HA 0.244 4.716 4.470 0.004 0.000 0.310 9 S C -1.233 173.297 174.600 -0.117 0.000 1.093 9 S CA -0.221 57.878 58.200 -0.169 0.000 1.129 9 S CB 0.250 63.319 63.200 -0.219 0.000 0.989 9 S HN 0.396 8.407 8.310 -0.499 0.000 0.479 10 H N 7.238 126.262 119.070 -0.076 0.000 2.744 10 H HA 0.214 4.728 4.556 -0.070 0.000 0.339 10 H C -2.281 173.056 175.328 0.016 0.000 1.004 10 H CA -0.082 55.950 56.048 -0.026 0.000 1.257 10 H CB 1.542 31.357 29.762 0.088 0.000 1.552 10 H HN 0.156 8.534 8.280 0.164 0.000 0.522 11 M N 3.648 122.987 119.600 -0.434 0.000 2.414 11 M HA 0.378 4.687 4.480 -0.285 0.000 0.287 11 M C -1.661 174.465 176.300 -0.290 0.000 1.181 11 M CA -0.146 54.976 55.300 -0.298 0.000 0.933 11 M CB 1.853 34.390 32.600 -0.106 0.000 1.732 11 M HN -0.065 7.958 8.290 -0.445 0.000 0.486 12 A N 3.301 125.999 122.820 -0.203 0.000 1.865 12 A HA 0.078 4.316 4.320 -0.136 0.000 0.216 12 A C -0.084 177.469 177.584 -0.052 0.000 1.315 12 A CA 1.181 53.148 52.037 -0.118 0.000 0.605 12 A CB 0.142 19.097 19.000 -0.074 0.000 0.984 12 A HN 0.377 8.425 8.150 -0.170 0.000 0.470 13 Q N -3.193 116.595 119.800 -0.019 0.000 2.456 13 Q HA 0.176 4.537 4.340 0.035 0.000 0.284 13 Q C -2.225 173.816 176.000 0.069 0.000 1.061 13 Q CA -0.521 55.295 55.803 0.022 0.000 0.799 13 Q CB 2.222 30.963 28.738 0.005 0.000 1.445 13 Q HN -0.196 8.058 8.270 -0.027 0.000 0.411 14 F N 3.093 123.018 119.950 -0.041 0.000 2.313 14 F HA 0.353 4.852 4.527 -0.047 0.000 0.369 14 F C -1.794 173.986 175.800 -0.032 0.000 1.109 14 F CA -3.087 54.888 58.000 -0.042 0.000 1.132 14 F CB 1.165 40.138 39.000 -0.045 0.000 1.291 14 F HN 0.103 8.522 8.300 0.199 0.000 0.496 15 P HA 0.249 4.535 4.420 -0.223 0.000 0.290 15 P C -1.182 175.718 177.300 -0.667 0.000 1.276 15 P CA -0.939 61.910 63.100 -0.420 0.000 0.808 15 P CB 1.244 32.788 31.700 -0.259 0.000 0.966 16 T N 0.558 114.913 114.554 -0.333 0.000 2.782 16 T HA 0.241 4.285 4.350 -0.511 0.000 0.298 16 T C -0.482 174.169 174.700 -0.082 0.000 0.944 16 T CA -2.354 59.568 62.100 -0.297 0.000 1.001 16 T CB -0.153 68.652 68.868 -0.105 0.000 0.932 16 T HN -0.070 8.076 8.240 -0.155 0.000 0.524 17 P HA 0.062 4.527 4.420 0.075 0.000 0.238 17 P C -1.005 176.423 177.300 0.214 0.000 1.183 17 P CA -0.108 63.007 63.100 0.025 0.000 0.813 17 P CB 0.531 32.184 31.700 -0.078 0.000 0.944 18 F N -2.297 117.630 119.950 -0.038 0.000 3.091 18 F HA -0.239 4.290 4.527 0.003 0.000 0.288 18 F C 0.026 175.818 175.800 -0.013 0.000 0.907 18 F CA 0.260 58.252 58.000 -0.012 0.000 1.028 18 F CB -1.206 37.788 39.000 -0.009 0.000 1.022 18 F HN 0.024 8.137 8.300 -0.310 0.000 0.665 19 G N -1.064 107.780 108.800 0.074 0.000 5.077 19 G HA2 -0.049 3.948 3.960 0.062 0.000 0.230 19 G HA3 -0.049 3.938 3.960 0.045 0.000 0.230 19 G C 0.572 175.476 174.900 0.006 0.000 0.924 19 G CA 0.050 45.178 45.100 0.047 0.000 0.770 19 G HN -0.263 8.021 8.290 0.009 0.011 0.512 20 G N 0.401 109.195 108.800 -0.010 0.000 3.353 20 G HA2 0.044 4.132 3.960 -0.032 0.000 0.247 20 G HA3 0.044 3.982 3.960 -0.036 0.000 0.247 20 G C -0.534 174.343 174.900 -0.039 0.000 1.025 20 G CA -0.124 44.958 45.100 -0.030 0.000 1.863 20 G HN 0.079 8.365 8.290 -0.007 0.000 0.635 21 S N -0.246 115.439 115.700 -0.024 0.000 2.780 21 S HA 0.164 4.601 4.470 -0.054 0.000 0.248 21 S C -0.200 174.388 174.600 -0.021 0.000 1.036 21 S CA -0.146 58.039 58.200 -0.026 0.000 1.061 21 S CB 1.470 64.672 63.200 0.003 0.000 1.037 21 S HN -0.011 8.194 8.310 -0.011 0.098 0.584 22 L N 1.017 122.229 121.223 -0.019 0.000 2.556 22 L HA 0.098 4.441 4.340 0.004 0.000 0.226 22 L C -0.736 176.127 176.870 -0.011 0.000 1.089 22 L CA 0.734 55.570 54.840 -0.006 0.000 0.864 22 L CB 1.021 43.079 42.059 -0.000 0.000 1.067 22 L HN -0.828 7.331 8.230 -0.022 0.057 0.477 23 D N -4.318 116.061 120.400 -0.035 0.000 2.755 23 D HA 0.086 4.720 4.640 -0.009 0.000 0.257 23 D C 0.831 177.073 176.300 -0.098 0.000 1.291 23 D CA -0.876 53.102 54.000 -0.038 0.000 0.836 23 D CB -0.354 40.427 40.800 -0.032 0.000 1.059 23 D HN 0.070 8.371 8.370 -0.046 0.042 0.486 24 T N 1.524 115.992 114.554 -0.144 0.000 2.635 24 T HA -0.363 3.742 4.350 -0.408 0.000 0.267 24 T C -0.100 174.282 174.700 -0.531 0.000 1.040 24 T CA 4.033 65.908 62.100 -0.374 0.000 1.156 24 T CB 0.091 68.734 68.868 -0.374 0.000 0.863 24 T HN 0.249 8.365 8.240 -0.084 0.074 0.430 25 W N -2.456 118.790 121.300 -0.090 0.000 2.771 25 W HA 0.063 4.663 4.660 -0.099 0.000 0.412 25 W C -1.688 174.800 176.519 -0.052 0.000 0.965 25 W CA -1.353 55.944 57.345 -0.081 0.000 2.045 25 W CB 0.534 29.950 29.460 -0.073 0.000 1.176 25 W HN -0.385 7.839 8.180 0.073 0.000 0.634 26 A N -2.325 120.558 122.820 0.104 0.000 2.413 26 A HA 0.398 4.927 4.320 0.093 -0.153 0.307 26 A C -2.258 175.342 177.584 0.026 0.000 1.087 26 A CA -2.031 50.048 52.037 0.071 0.000 0.750 26 A CB 3.481 22.515 19.000 0.057 0.000 1.296 26 A HN -0.645 7.328 8.150 0.025 0.192 0.423 27 I N 2.418 123.007 120.570 0.031 0.000 2.291 27 I HA 0.074 4.248 4.170 0.005 0.000 0.292 27 I C -0.378 175.752 176.117 0.023 0.000 1.064 27 I CA -0.228 61.085 61.300 0.022 0.000 1.269 27 I CB -0.414 37.607 38.000 0.036 0.000 1.418 27 I HN 0.349 8.584 8.210 0.042 0.000 0.485 28 T N 6.453 121.015 114.554 0.014 0.000 2.788 28 T HA 0.082 4.442 4.350 0.016 0.000 0.287 28 T C 0.824 175.540 174.700 0.028 0.000 1.007 28 T CA -1.351 60.760 62.100 0.017 0.000 1.005 28 T CB 1.025 69.900 68.868 0.011 0.000 1.012 28 T HN -0.254 7.989 8.240 0.004 0.000 0.530 29 V N 2.383 122.314 119.914 0.028 0.000 2.759 29 V HA -0.352 3.790 4.120 0.037 0.000 0.256 29 V C 1.160 177.283 176.094 0.049 0.000 1.080 29 V CA 2.962 65.283 62.300 0.035 0.000 1.101 29 V CB -0.157 31.686 31.823 0.033 0.000 0.698 29 V HN 0.492 8.694 8.190 0.020 0.000 0.477 30 E N -0.308 119.936 120.200 0.073 0.000 2.051 30 E HA -0.374 4.139 4.350 0.272 0.000 0.192 30 E C 1.792 178.481 176.600 0.147 0.000 0.991 30 E CA 4.175 60.691 56.400 0.194 0.000 0.799 30 E CB -1.137 28.681 29.700 0.196 0.000 0.748 30 E HN 0.408 8.777 8.360 0.045 0.017 0.449 31 E N -1.770 118.469 120.200 0.066 0.000 2.110 31 E HA -0.286 4.064 4.350 0.000 0.000 0.193 31 E C 2.537 179.116 176.600 -0.035 0.000 0.988 31 E CA 2.736 59.143 56.400 0.011 0.000 0.804 31 E CB -0.861 28.841 29.700 0.004 0.000 0.745 31 E HN 0.266 8.584 8.360 0.059 0.078 0.458 32 R N -0.115 120.363 120.500 -0.036 0.000 2.091 32 R HA -0.289 4.030 4.340 -0.035 0.000 0.238 32 R C 1.773 177.796 176.300 -0.462 0.000 1.136 32 R CA 2.514 58.534 56.100 -0.133 0.000 0.959 32 R CB -0.352 29.942 30.300 -0.011 0.000 0.856 32 R HN 0.022 8.212 8.270 0.006 0.084 0.437 33 A N -2.737 119.956 122.820 -0.212 0.000 1.930 33 A HA -0.091 4.086 4.320 -0.239 0.000 0.215 33 A C 2.238 179.692 177.584 -0.217 0.000 1.176 33 A CA 2.380 54.302 52.037 -0.192 0.000 0.632 33 A CB -0.279 18.715 19.000 -0.010 0.000 0.819 33 A HN -0.409 7.599 8.150 -0.072 0.098 0.445 34 K N -0.957 119.334 120.400 -0.182 0.000 2.152 34 K HA -0.290 3.876 4.320 -0.256 0.000 0.206 34 K C 1.816 178.428 176.600 0.021 0.000 1.048 34 K CA 2.533 58.722 56.287 -0.162 0.000 0.933 34 K CB -0.760 31.646 32.500 -0.156 0.000 0.721 34 K HN 0.188 8.178 8.250 -0.126 0.185 0.447 35 H N -3.958 115.157 119.070 0.075 0.000 2.456 35 H HA -0.169 4.492 4.556 0.174 0.000 0.296 35 H C 1.953 177.508 175.328 0.379 0.000 1.079 35 H CA 2.068 58.237 56.048 0.202 0.000 1.322 35 H CB -0.627 29.220 29.762 0.141 0.000 1.388 35 H HN -0.356 7.819 8.280 -0.132 0.025 0.538 36 D N 0.181 120.877 120.400 0.494 0.000 2.137 36 D HA -0.249 4.818 4.640 0.712 0.000 0.202 36 D C 2.040 178.589 176.300 0.415 0.000 0.970 36 D CA 3.707 58.025 54.000 0.530 0.000 0.837 36 D CB 0.162 41.169 40.800 0.345 0.000 0.981 36 D HN -0.382 8.035 8.370 0.133 0.032 0.475 37 Q N -0.602 119.335 119.800 0.228 0.000 2.079 37 Q HA -0.358 4.065 4.340 0.140 0.000 0.200 37 Q C 2.329 178.440 176.000 0.184 0.000 0.974 37 Q CA 2.852 58.737 55.803 0.137 0.000 0.840 37 Q CB -0.104 28.622 28.738 -0.020 0.000 0.898 37 Q HN -0.454 7.903 8.270 0.145 0.000 0.430 38 Q N -1.858 118.092 119.800 0.250 0.000 2.119 38 Q HA -0.227 4.217 4.340 0.173 0.000 0.201 38 Q C 2.469 178.517 176.000 0.081 0.000 0.972 38 Q CA 1.968 57.918 55.803 0.245 0.000 0.847 38 Q CB -0.450 28.552 28.738 0.439 0.000 0.903 38 Q HN -0.153 8.279 8.270 0.270 0.000 0.433 39 F N 0.805 120.778 119.950 0.037 0.000 2.171 39 F HA -0.346 3.747 4.527 -0.724 0.000 0.300 39 F C 2.157 177.854 175.800 -0.171 0.000 1.090 39 F CA 2.320 60.154 58.000 -0.277 0.000 1.293 39 F CB 0.003 38.947 39.000 -0.095 0.000 1.013 39 F HN -0.331 8.239 8.300 0.568 0.070 0.486 40 H N -0.810 118.180 119.070 -0.132 0.000 2.352 40 H HA -0.374 3.993 4.556 -0.316 0.000 0.299 40 H C 2.012 177.209 175.328 -0.218 0.000 1.097 40 H CA 3.725 59.656 56.048 -0.196 0.000 1.311 40 H CB 0.389 30.137 29.762 -0.024 0.000 1.377 40 H HN -0.011 8.345 8.280 0.288 0.097 0.504 41 S N -1.643 114.089 115.700 0.053 0.000 2.489 41 S HA -0.155 4.393 4.470 0.130 0.000 0.228 41 S C 0.532 175.119 174.600 -0.020 0.000 0.995 41 S CA 2.203 60.457 58.200 0.090 0.000 0.934 41 S CB 0.213 63.569 63.200 0.261 0.000 0.771 41 S HN -0.567 7.681 8.310 0.074 0.106 0.522 42 L N -2.128 118.897 121.223 -0.329 0.000 2.633 42 L HA -0.153 4.026 4.340 -0.268 0.000 0.235 42 L C -0.382 176.288 176.870 -0.334 0.000 1.163 42 L CA 0.393 54.983 54.840 -0.417 0.000 0.859 42 L CB -0.344 41.309 42.059 -0.676 0.000 0.973 42 L HN -0.942 6.861 8.230 -0.406 0.183 0.451 43 K N -5.834 114.373 120.400 -0.321 0.000 3.619 43 K HA -0.272 3.875 4.320 -0.288 0.000 0.275 43 K C -2.345 174.000 176.600 -0.425 0.000 0.993 43 K CA -0.241 55.863 56.287 -0.306 0.000 0.787 43 K CB -2.608 29.778 32.500 -0.190 0.000 1.431 43 K HN -0.741 7.238 8.250 -0.292 0.096 0.451 44 P HA -0.115 4.020 4.420 -0.647 -0.103 0.265 44 P C -0.683 176.292 177.300 -0.542 0.000 1.193 44 P CA -0.199 62.498 63.100 -0.671 0.000 0.765 44 P CB 0.339 31.508 31.700 -0.885 0.000 0.823 45 I N 5.248 125.418 120.570 -0.666 0.000 2.162 45 I HA -0.233 3.688 4.170 -0.415 0.000 0.238 45 I C 0.853 176.673 176.117 -0.495 0.000 1.076 45 I CA 2.102 63.041 61.300 -0.602 0.000 1.353 45 I CB 0.556 38.103 38.000 -0.754 0.000 1.063 45 I HN 0.601 8.323 8.210 -0.814 0.000 0.408 46 S N -2.035 113.287 115.700 -0.630 0.000 2.569 46 S HA 0.147 4.526 4.470 -0.152 0.000 0.215 46 S C -0.281 174.324 174.600 0.008 0.000 1.096 46 S CA -0.127 57.964 58.200 -0.182 0.000 1.183 46 S CB 1.305 64.550 63.200 0.075 0.000 1.324 46 S HN -0.403 7.165 8.310 -1.236 0.000 0.421 47 G N -0.369 108.373 108.800 -0.098 0.000 2.175 47 G HA2 -0.335 3.620 3.960 -0.007 0.000 0.244 47 G HA3 -0.335 3.751 3.960 0.211 0.000 0.244 47 G C -2.290 172.820 174.900 0.351 0.000 0.982 47 G CA 0.748 45.908 45.100 0.100 0.000 0.641 47 G HN 0.063 8.195 8.290 -0.263 0.000 0.527 48 F N -5.337 114.636 119.950 0.039 0.000 2.643 48 F HA 0.507 5.356 4.527 0.538 0.000 0.314 48 F C -2.630 173.186 175.800 0.027 0.000 1.096 48 F CA -2.730 55.344 58.000 0.124 0.000 0.953 48 F CB 1.872 40.703 39.000 -0.281 0.000 1.345 48 F HN -0.913 7.178 8.300 -0.376 -0.016 0.468 49 I N -5.775 114.919 120.570 0.207 0.000 3.786 49 I HA 0.527 4.534 4.170 -0.272 0.000 0.267 49 I C -1.784 174.405 176.117 0.121 0.000 1.209 49 I CA -2.235 59.051 61.300 -0.023 0.000 1.157 49 I CB 2.304 40.283 38.000 -0.033 0.000 1.399 49 I HN 0.237 8.715 8.210 0.448 0.000 0.502 50 T N -3.283 111.286 114.554 0.025 0.000 2.769 50 T HA 0.141 4.742 4.350 0.182 -0.142 0.306 50 T C 0.801 175.493 174.700 -0.014 0.000 1.400 50 T CA -1.954 60.195 62.100 0.082 0.000 1.007 50 T CB 2.206 71.118 68.868 0.073 0.000 1.392 50 T HN -0.390 7.805 8.240 -0.076 0.000 0.500 51 G N 0.798 109.622 108.800 0.040 0.000 2.470 51 G HA2 -0.213 3.575 3.960 -0.287 0.000 0.220 51 G HA3 -0.213 3.696 3.960 -0.086 0.000 0.220 51 G C 0.116 174.648 174.900 -0.615 0.000 1.121 51 G CA 2.270 47.203 45.100 -0.278 0.000 0.766 51 G HN 0.587 8.979 8.290 0.171 0.000 0.553 52 D N 0.003 120.207 120.400 -0.326 0.000 2.149 52 D HA -0.139 4.275 4.640 -0.377 0.000 0.201 52 D C 2.083 178.213 176.300 -0.284 0.000 0.972 52 D CA 3.139 56.959 54.000 -0.300 0.000 0.835 52 D CB 0.397 41.094 40.800 -0.173 0.000 0.966 52 D HN -0.680 7.549 8.370 -0.174 0.036 0.476 53 Q N -1.084 118.566 119.800 -0.250 0.000 2.172 53 Q HA -0.186 4.030 4.340 -0.205 0.000 0.200 53 Q C 2.185 177.989 176.000 -0.328 0.000 0.964 53 Q CA 2.248 57.904 55.803 -0.245 0.000 0.855 53 Q CB -0.258 28.339 28.738 -0.235 0.000 0.918 53 Q HN -0.669 7.387 8.270 -0.214 0.086 0.444 54 A N 0.865 123.440 122.820 -0.409 0.000 1.865 54 A HA -0.387 3.470 4.320 -0.771 0.000 0.217 54 A C 1.520 178.683 177.584 -0.702 0.000 1.191 54 A CA 3.621 55.292 52.037 -0.611 0.000 0.623 54 A CB -0.477 18.307 19.000 -0.359 0.000 0.826 54 A HN 0.551 8.417 8.150 -0.347 0.075 0.444 55 R N -3.249 116.952 120.500 -0.499 0.000 2.096 55 R HA -0.424 3.880 4.340 -0.060 0.000 0.235 55 R C 1.930 178.156 176.300 -0.125 0.000 1.127 55 R CA 3.052 58.996 56.100 -0.260 0.000 0.968 55 R CB -0.655 29.438 30.300 -0.344 0.000 0.861 55 R HN -0.224 7.675 8.270 -0.617 0.000 0.440 56 N N 0.003 118.595 118.700 -0.179 0.000 2.058 56 N HA -0.275 4.442 4.740 -0.039 0.000 0.191 56 N C 1.678 177.197 175.510 0.015 0.000 1.037 56 N CA 2.817 55.825 53.050 -0.069 0.000 0.848 56 N CB -0.302 38.125 38.487 -0.100 0.000 1.021 56 N HN -0.747 7.366 8.380 -0.263 0.109 0.422 57 F N 1.692 121.510 119.950 -0.220 0.000 2.069 57 F HA -0.422 4.073 4.527 -0.054 0.000 0.298 57 F C 1.837 177.679 175.800 0.070 0.000 1.113 57 F CA 4.237 62.154 58.000 -0.137 0.000 1.214 57 F CB 0.128 38.969 39.000 -0.265 0.000 0.978 57 F HN -0.040 8.206 8.300 -0.090 0.000 0.474 58 F N -2.891 117.271 119.950 0.354 0.000 2.171 58 F HA -0.295 4.386 4.527 0.257 0.000 0.300 58 F C 2.322 178.203 175.800 0.135 0.000 1.090 58 F CA 0.501 58.657 58.000 0.259 0.000 1.293 58 F CB -1.494 37.684 39.000 0.297 0.000 1.013 58 F HN -0.364 7.793 8.300 -0.238 0.000 0.486 59 F N 0.462 120.509 119.950 0.162 0.000 2.134 59 F HA -0.294 4.291 4.527 0.097 0.000 0.299 59 F C 2.501 178.300 175.800 -0.002 0.000 1.097 59 F CA 2.907 60.949 58.000 0.069 0.000 1.264 59 F CB 0.732 39.748 39.000 0.027 0.000 1.001 59 F HN -0.274 8.267 8.300 0.402 0.000 0.479 60 Q N -0.848 118.990 119.800 0.064 0.000 2.364 60 Q HA -0.246 4.062 4.340 -0.053 0.000 0.209 60 Q C 0.456 176.345 176.000 -0.185 0.000 0.977 60 Q CA 2.479 58.232 55.803 -0.083 0.000 0.885 60 Q CB -0.524 28.147 28.738 -0.112 0.000 0.941 60 Q HN -0.026 8.255 8.270 0.140 0.073 0.464 61 S N -2.846 112.746 115.700 -0.181 0.000 2.561 61 S HA -0.063 4.284 4.470 -0.206 0.000 0.225 61 S C -0.212 174.315 174.600 -0.121 0.000 0.977 61 S CA 0.471 58.575 58.200 -0.160 0.000 0.926 61 S CB 0.403 63.559 63.200 -0.072 0.000 0.769 61 S HN -0.860 7.204 8.310 -0.106 0.181 0.533 62 G N 0.125 108.819 108.800 -0.177 0.000 2.167 62 G HA2 -0.338 3.470 3.960 -0.254 0.000 0.194 62 G HA3 -0.338 3.542 3.960 -0.134 0.000 0.194 62 G C -1.320 173.474 174.900 -0.176 0.000 1.027 62 G CA -0.105 44.880 45.100 -0.191 0.000 0.717 62 G HN -0.319 7.653 8.290 -0.222 0.185 0.501 63 L N 0.141 121.244 121.223 -0.200 0.000 2.334 63 L HA 0.456 4.752 4.340 -0.075 0.000 0.276 63 L C -1.910 174.859 176.870 -0.168 0.000 1.014 63 L CA -3.170 51.606 54.840 -0.106 0.000 0.815 63 L CB 1.664 43.736 42.059 0.022 0.000 1.268 63 L HN -0.911 7.172 8.230 -0.245 0.000 0.428 64 P HA -0.036 4.382 4.420 -0.003 0.000 0.269 64 P C -0.289 177.145 177.300 0.223 0.000 1.215 64 P CA -0.515 62.612 63.100 0.045 0.000 0.780 64 P CB 0.736 32.470 31.700 0.058 0.000 0.898 65 Q N 2.779 122.807 119.800 0.381 0.000 2.061 65 Q HA -0.325 4.342 4.340 0.544 0.000 0.204 65 Q C 0.027 176.169 176.000 0.236 0.000 0.984 65 Q CA 5.740 61.780 55.803 0.395 0.000 0.846 65 Q CB -1.628 27.280 28.738 0.282 0.000 0.902 65 Q HN 0.648 9.132 8.270 0.357 0.000 0.421 66 P HA -0.159 4.340 4.420 0.132 0.000 0.216 66 P C 1.537 178.926 177.300 0.148 0.000 1.153 66 P CA 2.718 65.901 63.100 0.139 0.000 0.858 66 P CB -0.839 30.925 31.700 0.106 0.000 0.789 67 V N -0.536 119.467 119.914 0.148 0.000 2.307 67 V HA -0.307 3.887 4.120 0.124 0.000 0.245 67 V C 2.191 178.397 176.094 0.186 0.000 1.045 67 V CA 3.983 66.368 62.300 0.141 0.000 1.024 67 V CB -0.356 31.533 31.823 0.110 0.000 0.651 67 V HN -0.497 7.772 8.190 0.144 0.008 0.449 68 L N 0.105 121.476 121.223 0.245 0.000 2.012 68 L HA -0.423 4.120 4.340 0.339 0.000 0.210 68 L C 1.743 178.815 176.870 0.337 0.000 1.073 68 L CA 3.394 58.431 54.840 0.329 0.000 0.748 68 L CB -1.146 41.167 42.059 0.425 0.000 0.891 68 L HN 0.343 8.551 8.230 0.248 0.171 0.431 69 A N -2.389 120.602 122.820 0.285 0.000 1.933 69 A HA -0.379 4.180 4.320 0.398 0.000 0.218 69 A C 2.253 180.003 177.584 0.276 0.000 1.175 69 A CA 3.171 55.390 52.037 0.303 0.000 0.628 69 A CB -0.892 18.242 19.000 0.223 0.000 0.814 69 A HN 0.586 8.777 8.150 0.250 0.109 0.444 70 Q N -0.819 119.106 119.800 0.208 0.000 2.079 70 Q HA -0.258 4.161 4.340 0.131 0.000 0.200 70 Q C 2.527 178.629 176.000 0.171 0.000 0.974 70 Q CA 2.651 58.548 55.803 0.157 0.000 0.840 70 Q CB -0.067 28.747 28.738 0.126 0.000 0.898 70 Q HN -0.548 7.740 8.270 0.198 0.101 0.430 71 I N -0.463 120.228 120.570 0.202 0.000 2.226 71 I HA -0.494 3.744 4.170 0.113 0.000 0.245 71 I C 1.857 178.152 176.117 0.295 0.000 1.100 71 I CA 4.280 65.686 61.300 0.176 0.000 1.374 71 I CB -0.089 37.967 38.000 0.094 0.000 1.057 71 I HN 0.027 8.288 8.210 0.215 0.078 0.413 72 W N 0.645 122.068 121.300 0.206 0.000 2.358 72 W HA -0.408 4.442 4.660 0.316 0.000 0.303 72 W C 0.841 177.455 176.519 0.158 0.000 1.208 72 W CA 3.522 61.011 57.345 0.239 0.000 1.274 72 W CB -0.472 29.131 29.460 0.238 0.000 1.138 72 W HN -0.155 8.345 8.180 0.534 0.000 0.515 73 A N -3.769 119.092 122.820 0.068 0.000 2.119 73 A HA -0.221 3.899 4.320 -0.332 0.000 0.217 73 A C 0.943 178.498 177.584 -0.048 0.000 1.153 73 A CA 2.193 54.160 52.037 -0.116 0.000 0.692 73 A CB -0.652 18.322 19.000 -0.043 0.000 0.799 73 A HN -0.533 7.749 8.150 0.220 0.000 0.458 74 L N -4.541 116.705 121.223 0.039 0.000 2.354 74 L HA -0.101 4.252 4.340 0.021 0.000 0.212 74 L C 0.862 177.767 176.870 0.059 0.000 1.091 74 L CA 0.688 55.555 54.840 0.046 0.000 0.828 74 L CB 0.523 42.625 42.059 0.071 0.000 0.973 74 L HN -0.784 7.327 8.230 0.098 0.178 0.461 75 A N -1.129 121.755 122.820 0.106 0.000 1.821 75 A HA -0.188 4.207 4.320 0.125 0.000 0.215 75 A C -0.186 177.471 177.584 0.122 0.000 1.214 75 A CA 1.927 54.058 52.037 0.157 0.000 0.608 75 A CB 0.598 19.797 19.000 0.331 0.000 0.862 75 A HN -0.554 7.556 8.150 0.133 0.120 0.448 76 D N -1.863 118.596 120.400 0.099 0.000 2.441 76 D HA 0.073 4.776 4.640 0.106 0.000 0.221 76 D C 0.814 177.104 176.300 -0.017 0.000 1.156 76 D CA -1.077 52.964 54.000 0.069 0.000 0.896 76 D CB -1.051 39.811 40.800 0.104 0.000 1.028 76 D HN -0.531 7.892 8.370 0.090 0.000 0.509 77 M N 4.418 124.016 119.600 -0.004 0.000 2.143 77 M HA -0.371 4.085 4.480 -0.040 0.000 0.258 77 M C 1.349 177.617 176.300 -0.053 0.000 1.071 77 M CA 3.161 58.443 55.300 -0.031 0.000 1.088 77 M CB -0.599 31.988 32.600 -0.020 0.000 1.360 77 M HN -0.318 7.987 8.290 0.025 0.000 0.404 78 N N -3.342 115.329 118.700 -0.047 0.000 2.494 78 N HA -0.141 4.560 4.740 -0.065 0.000 0.182 78 N C -0.516 174.945 175.510 -0.082 0.000 1.076 78 N CA -0.234 52.779 53.050 -0.063 0.000 0.908 78 N CB 0.273 38.722 38.487 -0.063 0.000 0.967 78 N HN -0.285 8.057 8.380 -0.026 0.022 0.449 79 N N -0.855 117.784 118.700 -0.101 0.000 2.608 79 N HA -0.360 4.611 4.740 -0.216 -0.361 0.273 79 N C -0.895 174.554 175.510 -0.102 0.000 1.133 79 N CA 0.934 53.887 53.050 -0.162 0.000 0.726 79 N CB -0.986 37.373 38.487 -0.213 0.000 0.890 79 N HN 0.077 8.179 8.380 -0.087 0.225 0.548 80 D N 0.486 120.866 120.400 -0.033 0.000 2.333 80 D HA 0.029 4.594 4.640 -0.125 0.000 0.208 80 D C 0.014 176.333 176.300 0.030 0.000 0.984 80 D CA 0.078 54.057 54.000 -0.036 0.000 0.873 80 D CB 0.737 41.567 40.800 0.050 0.000 0.935 80 D HN 0.044 8.604 8.370 0.004 -0.187 0.521 81 G N -2.275 106.609 108.800 0.140 0.000 2.253 81 G HA2 -0.460 3.807 3.960 0.512 0.000 0.251 81 G HA3 -0.460 3.647 3.960 0.244 0.000 0.251 81 G C 0.431 175.544 174.900 0.355 0.000 0.998 81 G CA 1.123 46.413 45.100 0.316 0.000 0.621 81 G HN -0.321 8.238 8.290 0.099 -0.210 0.524 82 R N 0.077 120.745 120.500 0.280 0.000 2.123 82 R HA 0.003 4.501 4.340 0.263 0.000 0.209 82 R C -0.471 175.994 176.300 0.276 0.000 1.078 82 R CA -0.640 55.620 56.100 0.266 0.000 1.028 82 R CB 0.544 30.981 30.300 0.228 0.000 0.939 82 R HN 0.059 8.352 8.270 0.225 0.111 0.463 83 M N -1.379 118.392 119.600 0.285 0.000 4.005 83 M HA -0.423 4.341 4.480 0.284 -0.113 0.157 83 M C -2.383 174.032 176.300 0.192 0.000 1.526 83 M CA 0.450 55.924 55.300 0.289 0.000 1.084 83 M CB -1.193 31.645 32.600 0.397 0.000 1.343 83 M HN -0.040 8.411 8.290 0.269 0.000 0.240 84 D N 3.088 123.544 120.400 0.093 0.000 2.371 84 D HA 0.013 4.659 4.640 0.010 0.000 0.242 84 D C 0.702 176.973 176.300 -0.048 0.000 1.218 84 D CA -0.228 53.733 54.000 -0.065 0.000 0.945 84 D CB 2.441 42.950 40.800 -0.486 0.000 1.137 84 D HN -0.227 8.633 8.370 0.133 -0.410 0.464 85 Q N 0.490 120.151 119.800 -0.231 0.000 2.368 85 Q HA -0.305 3.898 4.340 -0.230 0.000 0.210 85 Q C 2.224 178.087 176.000 -0.229 0.000 0.982 85 Q CA 3.508 59.117 55.803 -0.324 0.000 0.884 85 Q CB -0.138 28.268 28.738 -0.552 0.000 0.933 85 Q HN 0.574 8.668 8.270 -0.294 0.000 0.460 86 V N -0.345 119.513 119.914 -0.093 0.000 2.244 86 V HA -0.455 3.627 4.120 -0.065 0.000 0.244 86 V C 1.605 177.740 176.094 0.068 0.000 1.042 86 V CA 4.217 66.521 62.300 0.006 0.000 1.006 86 V CB -0.502 31.414 31.823 0.154 0.000 0.641 86 V HN -0.220 8.032 8.190 -0.086 -0.114 0.446 87 E N -0.637 119.651 120.200 0.147 0.000 2.077 87 E HA -0.298 4.132 4.350 0.133 0.000 0.193 87 E C 2.465 179.179 176.600 0.190 0.000 0.989 87 E CA 3.221 59.724 56.400 0.172 0.000 0.800 87 E CB -0.558 29.278 29.700 0.226 0.000 0.746 87 E HN -0.117 8.349 8.360 0.176 0.000 0.452 88 F N 0.458 120.452 119.950 0.074 0.000 2.269 88 F HA -0.213 4.435 4.527 0.202 0.000 0.301 88 F C 1.321 177.171 175.800 0.083 0.000 1.082 88 F CA 2.432 60.500 58.000 0.113 0.000 1.360 88 F CB 0.464 39.517 39.000 0.089 0.000 1.041 88 F HN 0.451 8.931 8.300 0.299 0.000 0.512 89 S N -1.067 114.606 115.700 -0.044 0.000 2.419 89 S HA -0.264 4.205 4.470 -0.002 0.000 0.233 89 S C 1.068 175.631 174.600 -0.061 0.000 1.016 89 S CA 3.019 61.205 58.200 -0.024 0.000 0.974 89 S CB -0.573 62.688 63.200 0.103 0.000 0.786 89 S HN -0.558 7.620 8.310 0.024 0.147 0.492 90 I N -0.571 119.972 120.570 -0.045 0.000 3.265 90 I HA -0.038 4.113 4.170 -0.032 0.000 0.282 90 I C 0.569 176.637 176.117 -0.082 0.000 1.207 90 I CA 0.799 62.079 61.300 -0.033 0.000 1.449 90 I CB 0.326 38.340 38.000 0.024 0.000 1.121 90 I HN -0.589 7.482 8.210 -0.009 0.134 0.442 91 A N 0.429 123.184 122.820 -0.109 0.000 1.930 91 A HA -0.224 4.047 4.320 -0.081 0.000 0.215 91 A C 2.184 179.566 177.584 -0.336 0.000 1.176 91 A CA 2.830 54.787 52.037 -0.133 0.000 0.632 91 A CB -0.072 18.968 19.000 0.067 0.000 0.819 91 A HN -0.133 7.864 8.150 -0.084 0.102 0.445 92 M N -3.316 115.971 119.600 -0.522 0.000 2.213 92 M HA -0.443 3.772 4.480 -0.442 0.000 0.263 92 M C 1.158 177.294 176.300 -0.274 0.000 1.062 92 M CA 3.885 58.877 55.300 -0.514 0.000 1.105 92 M CB -0.425 31.724 32.600 -0.752 0.000 1.385 92 M HN 0.126 8.042 8.290 -0.624 0.000 0.417 93 K N -0.857 119.403 120.400 -0.233 0.000 2.217 93 K HA -0.205 4.021 4.320 -0.157 0.000 0.202 93 K C 1.770 178.256 176.600 -0.191 0.000 1.051 93 K CA 2.443 58.621 56.287 -0.181 0.000 0.952 93 K CB -0.235 32.168 32.500 -0.163 0.000 0.736 93 K HN -0.522 7.550 8.250 -0.244 0.032 0.453 94 L N -0.555 120.555 121.223 -0.189 0.000 2.046 94 L HA -0.302 3.944 4.340 -0.157 0.000 0.208 94 L C 1.616 178.404 176.870 -0.136 0.000 1.077 94 L CA 3.708 58.455 54.840 -0.154 0.000 0.747 94 L CB -0.367 41.621 42.059 -0.119 0.000 0.896 94 L HN -0.466 7.490 8.230 -0.206 0.151 0.432 95 I N -2.077 118.390 120.570 -0.172 0.000 2.163 95 I HA -0.573 3.551 4.170 -0.075 0.000 0.243 95 I C 1.934 178.022 176.117 -0.048 0.000 1.085 95 I CA 4.144 65.385 61.300 -0.099 0.000 1.347 95 I CB -0.479 37.480 38.000 -0.067 0.000 1.044 95 I HN -0.648 7.414 8.210 -0.248 0.000 0.408 96 K N -0.470 119.893 120.400 -0.061 0.000 2.057 96 K HA -0.328 3.981 4.320 -0.020 0.000 0.207 96 K C 2.553 179.115 176.600 -0.064 0.000 1.049 96 K CA 3.275 59.533 56.287 -0.049 0.000 0.931 96 K CB 0.057 32.521 32.500 -0.060 0.000 0.714 96 K HN -0.924 7.276 8.250 -0.083 0.000 0.440 97 L N -1.408 119.741 121.223 -0.123 0.000 2.056 97 L HA -0.290 3.946 4.340 -0.173 0.000 0.207 97 L C 2.190 179.054 176.870 -0.009 0.000 1.078 97 L CA 3.087 57.825 54.840 -0.170 0.000 0.749 97 L CB -0.023 41.806 42.059 -0.383 0.000 0.901 97 L HN 0.066 8.134 8.230 -0.148 0.073 0.433 98 K N -1.355 119.048 120.400 0.006 0.000 2.217 98 K HA -0.236 4.366 4.320 0.158 -0.187 0.202 98 K C 2.657 179.294 176.600 0.062 0.000 1.051 98 K CA 3.153 59.486 56.287 0.077 0.000 0.952 98 K CB -0.066 32.468 32.500 0.057 0.000 0.736 98 K HN 0.366 8.481 8.250 -0.040 0.110 0.453 99 L N -1.866 119.376 121.223 0.030 0.000 2.551 99 L HA -0.147 4.204 4.340 0.019 0.000 0.228 99 L C 0.742 177.631 176.870 0.032 0.000 1.153 99 L CA 1.803 56.656 54.840 0.022 0.000 0.851 99 L CB -0.349 41.715 42.059 0.007 0.000 0.959 99 L HN -0.105 8.036 8.230 0.011 0.095 0.451 100 Q N -1.776 118.063 119.800 0.064 0.000 2.360 100 Q HA 0.025 4.396 4.340 0.051 0.000 0.202 100 Q C 0.190 176.239 176.000 0.081 0.000 0.915 100 Q CA -0.693 55.162 55.803 0.088 0.000 0.943 100 Q CB 0.163 28.979 28.738 0.130 0.000 1.064 100 Q HN -0.588 7.528 8.270 0.073 0.198 0.511 101 G N -0.917 107.920 108.800 0.061 0.000 2.742 101 G HA2 -0.354 3.594 3.960 -0.019 0.000 0.257 101 G HA3 -0.354 3.550 3.960 -0.094 0.000 0.257 101 G C -1.798 173.013 174.900 -0.149 0.000 1.143 101 G CA 0.006 45.082 45.100 -0.040 0.000 1.064 101 G HN -0.392 7.742 8.290 0.078 0.203 0.529 102 Y N -0.364 119.942 120.300 0.010 0.000 2.677 102 Y HA 0.164 4.748 4.550 0.056 0.000 0.334 102 Y C -1.674 174.262 175.900 0.060 0.000 1.154 102 Y CA -0.880 57.243 58.100 0.038 0.000 1.070 102 Y CB 3.755 42.221 38.460 0.011 0.000 1.294 102 Y HN -0.615 7.756 8.280 0.152 0.000 0.475 103 Q N -0.763 119.239 119.800 0.335 0.000 2.575 103 Q HA 0.210 4.671 4.340 0.202 0.000 0.290 103 Q C -1.896 174.275 176.000 0.284 0.000 0.963 103 Q CA -0.687 55.256 55.803 0.234 0.000 0.783 103 Q CB 2.390 31.215 28.738 0.144 0.000 1.467 103 Q HN 0.207 8.763 8.270 0.477 0.000 0.402 104 L N -5.317 116.033 121.223 0.212 0.000 2.622 104 L HA 0.610 5.045 4.340 0.157 0.000 0.258 104 L C -2.364 174.565 176.870 0.098 0.000 0.996 104 L CA -1.960 52.990 54.840 0.183 0.000 0.858 104 L CB 0.803 43.041 42.059 0.299 0.000 1.449 104 L HN 0.301 8.631 8.230 0.167 0.000 0.411 105 P HA 0.205 4.643 4.420 0.031 0.000 0.297 105 P C -1.037 176.276 177.300 0.022 0.000 1.303 105 P CA -1.011 62.102 63.100 0.021 0.000 0.753 105 P CB 0.614 32.307 31.700 -0.013 0.000 1.281 106 S N -3.487 112.219 115.700 0.009 0.000 2.650 106 S HA -0.198 4.284 4.470 0.020 0.000 0.219 106 S C -0.812 173.784 174.600 -0.006 0.000 0.960 106 S CA 0.925 59.128 58.200 0.006 0.000 0.925 106 S CB 0.075 63.274 63.200 -0.002 0.000 0.775 106 S HN -0.041 8.270 8.310 0.002 0.000 0.525 107 A N 1.347 124.156 122.820 -0.018 0.000 2.319 107 A HA 0.152 4.458 4.320 -0.023 0.000 0.310 107 A C -1.230 176.324 177.584 -0.050 0.000 1.152 107 A CA -1.233 50.784 52.037 -0.033 0.000 0.783 107 A CB 1.365 20.337 19.000 -0.046 0.000 1.184 107 A HN -0.418 7.620 8.150 -0.021 0.100 0.474 108 L N 4.184 125.391 121.223 -0.026 0.000 2.417 108 L HA 0.308 4.629 4.340 -0.032 0.000 0.268 108 L C -1.386 175.438 176.870 -0.076 0.000 1.158 108 L CA -2.787 52.040 54.840 -0.022 0.000 0.819 108 L CB -0.644 41.442 42.059 0.045 0.000 1.112 108 L HN 0.167 8.390 8.230 -0.011 0.000 0.458 109 P HA 0.255 4.581 4.420 -0.157 0.000 0.272 109 P C -1.434 175.837 177.300 -0.048 0.000 1.223 109 P CA -1.351 61.663 63.100 -0.143 0.000 0.784 109 P CB -0.464 31.088 31.700 -0.247 0.000 0.923 110 P HA -0.179 4.232 4.420 -0.016 0.000 0.222 110 P C 1.037 178.338 177.300 0.002 0.000 1.147 110 P CA 1.847 64.935 63.100 -0.020 0.000 0.790 110 P CB -0.132 31.552 31.700 -0.027 0.000 0.780 111 V N -4.036 115.885 119.914 0.012 0.000 2.548 111 V HA -0.342 3.794 4.120 0.026 0.000 0.249 111 V C 1.679 177.810 176.094 0.061 0.000 1.055 111 V CA 3.160 65.483 62.300 0.038 0.000 1.065 111 V CB -0.400 31.458 31.823 0.057 0.000 0.681 111 V HN -0.184 7.966 8.190 -0.005 0.037 0.462 112 M N -2.814 116.835 119.600 0.082 0.000 2.388 112 M HA -0.199 4.359 4.480 0.099 -0.018 0.265 112 M C 0.557 176.893 176.300 0.061 0.000 1.088 112 M CA 2.382 57.742 55.300 0.101 0.000 1.134 112 M CB 0.363 33.069 32.600 0.176 0.000 1.384 112 M HN -0.429 7.763 8.290 0.069 0.140 0.447 113 K N -4.442 115.982 120.400 0.040 0.000 2.076 113 K HA -0.139 4.198 4.320 0.029 0.000 0.204 113 K C 2.150 178.762 176.600 0.020 0.000 1.051 113 K CA 1.144 57.446 56.287 0.024 0.000 0.949 113 K CB 0.358 32.863 32.500 0.008 0.000 0.726 113 K HN -0.630 7.514 8.250 0.034 0.128 0.443 114 Q N -5.682 114.128 119.800 0.018 0.000 2.604 114 Q HA -0.369 3.979 4.340 0.013 0.000 0.160 114 Q C -0.481 175.520 176.000 0.001 0.000 1.724 114 Q CA 2.473 58.283 55.803 0.012 0.000 1.083 114 Q CB -1.340 27.408 28.738 0.017 0.000 1.016 114 Q HN 0.447 8.622 8.270 0.019 0.107 0.939 115 Q N 1.311 121.110 119.800 -0.002 0.000 2.508 115 Q HA 0.379 4.712 4.340 -0.012 0.000 0.247 115 Q C -2.540 173.452 176.000 -0.013 0.000 1.047 115 Q CA -2.766 53.031 55.803 -0.011 0.000 0.783 115 Q CB 1.154 29.882 28.738 -0.017 0.000 1.172 115 Q HN -0.540 7.568 8.270 0.002 0.163 0.515 116 P HA 0.051 4.461 4.420 -0.017 0.000 0.276 116 P C -1.150 176.137 177.300 -0.021 0.000 1.230 116 P CA -0.287 62.803 63.100 -0.017 0.000 0.776 116 P CB 0.372 32.061 31.700 -0.017 0.000 0.888 117 V N -2.282 117.618 119.914 -0.023 0.000 2.785 117 V HA 0.133 4.237 4.120 -0.026 0.000 0.300 117 V C -0.137 175.943 176.094 -0.024 0.000 1.062 117 V CA -0.980 61.305 62.300 -0.026 0.000 1.029 117 V CB 0.838 32.644 31.823 -0.029 0.000 1.024 117 V HN -0.097 8.079 8.190 -0.023 0.000 0.477 118 A N 3.952 126.758 122.820 -0.024 0.000 2.579 118 A HA 0.098 4.405 4.320 -0.021 0.000 0.273 118 A C -0.605 176.965 177.584 -0.022 0.000 1.363 118 A CA -0.252 51.772 52.037 -0.022 0.000 0.953 118 A CB -0.724 18.264 19.000 -0.020 0.000 1.034 118 A HN 0.217 8.352 8.150 -0.025 0.000 0.536 119 I N -0.815 119.741 120.570 -0.024 0.000 2.257 119 I HA -0.040 4.116 4.170 -0.023 0.000 0.290 119 I C -0.784 175.319 176.117 -0.024 0.000 1.137 119 I CA 0.014 61.299 61.300 -0.025 0.000 1.255 119 I CB -1.150 36.833 38.000 -0.028 0.000 1.485 119 I HN -0.177 7.905 8.210 -0.025 0.113 0.534 120 S N 5.525 121.212 115.700 -0.022 0.000 3.330 120 S HA 0.219 4.676 4.470 -0.022 0.000 0.259 120 S C -0.643 173.946 174.600 -0.019 0.000 1.095 120 S CA 0.536 58.723 58.200 -0.021 0.000 0.841 120 S CB 2.093 65.281 63.200 -0.021 0.000 0.890 120 S HN 0.215 8.513 8.310 -0.020 0.000 0.446 121 S N 0.000 115.690 115.700 -0.017 0.000 2.498 121 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 121 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 121 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 121 S HN 0.000 8.299 8.310 -0.018 0.000 0.517