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 1gqv_1_A DATA FIRST_RESID 0 DATA SEQUENCE MKPPQFTWAQ WFETQHINMT SQQcTNAMQV INNYQRRcKN QNTFLLTTFA DATA SEQUENCE NVVNVcGNPN MTcPSNKTRK NcHHSGSQVP LIHcNLTTPS PQNISNcRYA DATA SEQUENCE QTPANMFYIV AcDNRDQRRD PPQYPVVPVH LDRII 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 0 M HA 0.000 4.574 4.480 0.157 0.000 0.227 0 M C 0.000 176.231 176.300 -0.115 0.000 1.140 0 M CA 0.000 55.377 55.300 0.128 0.000 0.988 0 M CB 0.000 32.637 32.600 0.061 0.000 1.302 1 K N 2.102 122.283 120.400 -0.364 0.000 2.213 1 K HA 0.444 3.698 4.320 -1.777 0.000 0.270 1 K C -1.950 174.213 176.600 -0.728 0.000 1.002 1 K CA -2.167 53.529 56.287 -0.984 0.000 0.868 1 K CB 0.938 32.875 32.500 -0.939 0.000 1.093 1 K HN 0.183 8.317 8.250 -0.193 0.000 0.454 2 P HA 0.204 4.403 4.420 -0.367 0.000 0.272 2 P C -1.133 175.872 177.300 -0.490 0.000 1.230 2 P CA -1.630 61.175 63.100 -0.492 0.000 0.788 2 P CB -0.551 30.890 31.700 -0.433 0.000 0.949 3 P HA -0.104 4.119 4.420 -0.329 0.000 0.225 3 P C 0.559 177.633 177.300 -0.375 0.000 1.156 3 P CA 1.927 64.827 63.100 -0.333 0.000 0.787 3 P CB 0.318 31.879 31.700 -0.232 0.000 0.802 4 Q N -2.329 117.152 119.800 -0.533 0.000 2.472 4 Q HA -0.153 3.955 4.340 -0.387 0.000 0.208 4 Q C -0.401 175.233 176.000 -0.610 0.000 0.958 4 Q CA 0.988 56.435 55.803 -0.592 0.000 0.932 4 Q CB -0.763 27.543 28.738 -0.719 0.000 1.007 4 Q HN 0.380 8.255 8.270 -0.595 0.039 0.508 5 F N 0.796 120.594 119.950 -0.254 0.000 2.450 5 F HA 0.409 4.997 4.527 -0.141 -0.146 0.332 5 F C 0.128 175.787 175.800 -0.235 0.000 1.093 5 F CA -2.021 55.854 58.000 -0.208 0.000 1.003 5 F CB 1.994 40.898 39.000 -0.160 0.000 1.151 5 F HN -0.859 7.058 8.300 -0.526 0.067 0.474 6 T N -1.152 113.444 114.554 0.070 0.000 2.788 6 T HA 0.191 4.461 4.350 -0.134 0.000 0.287 6 T C 1.017 175.735 174.700 0.030 0.000 1.007 6 T CA -1.639 60.455 62.100 -0.011 0.000 1.005 6 T CB 2.061 70.981 68.868 0.086 0.000 1.012 6 T HN 0.110 8.736 8.240 0.145 -0.299 0.530 7 W N 0.431 121.819 121.300 0.146 0.000 2.338 7 W HA -0.441 4.356 4.660 0.228 0.000 0.304 7 W C 1.711 178.352 176.519 0.203 0.000 1.212 7 W CA 4.365 61.807 57.345 0.162 0.000 1.264 7 W CB -0.687 28.800 29.460 0.045 0.000 1.142 7 W HN 0.489 8.691 8.180 0.036 0.000 0.512 8 A N -1.621 121.421 122.820 0.371 0.000 1.877 8 A HA -0.157 4.590 4.320 0.363 -0.210 0.216 8 A C 2.568 180.351 177.584 0.332 0.000 1.186 8 A CA 2.404 54.653 52.037 0.352 0.000 0.620 8 A CB -0.624 18.569 19.000 0.321 0.000 0.822 8 A HN 0.219 8.572 8.150 0.338 0.000 0.443 9 Q N -1.362 118.559 119.800 0.202 0.000 2.084 9 Q HA -0.319 4.001 4.340 -0.033 0.000 0.202 9 Q C 2.268 178.275 176.000 0.012 0.000 0.978 9 Q CA 2.960 58.794 55.803 0.051 0.000 0.844 9 Q CB 0.170 28.950 28.738 0.071 0.000 0.898 9 Q HN -0.665 7.729 8.270 0.207 0.000 0.426 10 W N 0.453 121.712 121.300 -0.068 0.000 2.388 10 W HA -0.365 4.104 4.660 -0.317 0.000 0.294 10 W C 1.534 178.047 176.519 -0.011 0.000 1.212 10 W CA 1.955 59.237 57.345 -0.105 0.000 1.271 10 W CB 0.669 30.139 29.460 0.017 0.000 1.126 10 W HN -0.186 8.211 8.180 0.362 0.000 0.535 11 F N 1.349 121.336 119.950 0.062 0.000 2.095 11 F HA -0.551 3.969 4.527 -0.012 0.000 0.298 11 F C 1.543 177.316 175.800 -0.045 0.000 1.104 11 F CA 4.112 62.130 58.000 0.030 0.000 1.232 11 F CB 0.134 39.230 39.000 0.160 0.000 0.987 11 F HN 0.105 8.687 8.300 0.471 0.000 0.475 12 E N -1.665 118.627 120.200 0.152 0.000 2.085 12 E HA -0.440 3.999 4.350 0.149 0.000 0.194 12 E C 2.291 178.769 176.600 -0.203 0.000 0.994 12 E CA 3.446 59.872 56.400 0.044 0.000 0.801 12 E CB -0.095 29.601 29.700 -0.006 0.000 0.743 12 E HN -0.376 8.168 8.360 0.306 0.000 0.453 13 T N -0.157 114.201 114.554 -0.325 0.000 2.746 13 T HA -0.306 3.887 4.350 -0.260 0.000 0.267 13 T C 1.526 175.926 174.700 -0.501 0.000 1.039 13 T CA 4.183 66.049 62.100 -0.389 0.000 1.142 13 T CB -0.227 68.351 68.868 -0.484 0.000 0.866 13 T HN -0.504 7.552 8.240 -0.305 0.000 0.444 14 Q N -2.819 116.450 119.800 -0.885 0.000 2.137 14 Q HA -0.197 3.559 4.340 -0.973 0.000 0.198 14 Q C 1.141 176.410 176.000 -1.218 0.000 0.960 14 Q CA 2.521 57.614 55.803 -1.184 0.000 0.847 14 Q CB 0.852 28.587 28.738 -1.673 0.000 0.915 14 Q HN -0.389 7.323 8.270 -0.930 0.000 0.448 15 H N -7.064 111.605 119.070 -0.669 0.000 3.241 15 H HA 0.387 4.679 4.556 -0.693 -0.152 0.260 15 H C -0.096 175.050 175.328 -0.304 0.000 1.084 15 H CA 0.054 55.707 56.048 -0.659 0.000 1.203 15 H CB 2.617 31.777 29.762 -1.003 0.000 1.524 15 H HN -0.367 7.446 8.280 -0.779 0.000 0.521 16 I N -0.047 120.476 120.570 -0.079 0.000 3.673 16 I HA 0.282 4.475 4.170 0.039 0.000 0.281 16 I C 0.109 176.256 176.117 0.051 0.000 1.182 16 I CA 0.054 61.374 61.300 0.032 0.000 1.391 16 I CB 1.186 39.246 38.000 0.099 0.000 1.383 16 I HN -0.476 7.640 8.210 -0.156 0.000 0.456 17 N N 1.311 120.022 118.700 0.017 0.000 3.124 17 N HA 0.041 4.755 4.740 -0.043 0.000 0.284 17 N C -1.453 174.002 175.510 -0.091 0.000 1.209 17 N CA -0.492 52.538 53.050 -0.034 0.000 1.149 17 N CB -1.599 36.857 38.487 -0.052 0.000 1.434 17 N HN -0.256 8.119 8.380 -0.009 0.000 0.529 18 M N 3.264 122.719 119.600 -0.242 0.000 2.341 18 M HA 0.041 3.932 4.480 -0.981 0.000 0.336 18 M C -0.173 175.887 176.300 -0.399 0.000 1.489 18 M CA 0.491 55.377 55.300 -0.689 0.000 1.278 18 M CB -0.181 31.846 32.600 -0.955 0.000 1.657 18 M HN -0.595 7.547 8.290 -0.169 0.047 0.455 19 T N 1.944 116.315 114.554 -0.305 0.000 3.072 19 T HA -0.073 4.190 4.350 -0.144 0.000 0.266 19 T C -0.189 174.412 174.700 -0.165 0.000 1.127 19 T CA 0.929 62.924 62.100 -0.175 0.000 1.107 19 T CB 0.470 69.274 68.868 -0.108 0.000 0.910 19 T HN 0.166 8.208 8.240 -0.330 0.000 0.513 20 S N -1.418 114.151 115.700 -0.218 0.000 2.564 20 S HA 0.082 4.471 4.470 -0.134 0.000 0.274 20 S C -0.887 173.584 174.600 -0.215 0.000 1.124 20 S CA -1.073 57.025 58.200 -0.171 0.000 0.869 20 S CB 1.387 64.509 63.200 -0.131 0.000 1.105 20 S HN -0.908 7.174 8.310 -0.296 0.050 0.472 21 Q N 0.756 120.465 119.800 -0.153 0.000 2.488 21 Q HA -0.181 4.050 4.340 -0.181 0.000 0.211 21 Q C -0.400 175.529 176.000 -0.117 0.000 0.967 21 Q CA 1.279 56.997 55.803 -0.142 0.000 0.926 21 Q CB 0.325 29.006 28.738 -0.094 0.000 0.992 21 Q HN 0.254 8.451 8.270 -0.122 0.000 0.506 22 Q N -1.348 118.390 119.800 -0.103 0.000 2.303 22 Q HA 0.141 4.577 4.340 -0.039 -0.119 0.257 22 Q C 0.314 176.269 176.000 -0.075 0.000 0.941 22 Q CA -1.345 54.421 55.803 -0.061 0.000 0.931 22 Q CB 0.353 29.068 28.738 -0.039 0.000 1.215 22 Q HN -0.798 7.338 8.270 -0.110 0.067 0.437 23 c N 6.051 124.634 118.600 -0.029 0.000 2.413 23 c HA -0.242 4.281 4.570 -0.078 0.000 0.276 23 c C 2.057 176.125 174.090 -0.037 0.000 1.248 23 c CA 3.524 59.836 56.329 -0.028 0.000 1.742 23 c CB -1.044 41.504 42.510 0.064 0.000 2.017 23 c HN 0.501 9.016 8.230 -0.001 -0.286 0.481 24 T N 1.175 115.775 114.554 0.077 0.000 2.720 24 T HA -0.379 4.145 4.350 0.291 0.000 0.268 24 T C 1.666 176.393 174.700 0.045 0.000 1.037 24 T CA 4.777 66.964 62.100 0.146 0.000 1.144 24 T CB -0.638 68.315 68.868 0.142 0.000 0.864 24 T HN -0.081 8.269 8.240 0.087 -0.058 0.444 25 N N 1.425 120.122 118.700 -0.006 0.000 2.106 25 N HA -0.273 4.459 4.740 -0.012 0.000 0.188 25 N C 2.438 177.907 175.510 -0.069 0.000 1.029 25 N CA 2.858 55.888 53.050 -0.033 0.000 0.848 25 N CB 0.045 38.504 38.487 -0.046 0.000 1.007 25 N HN -0.670 7.932 8.380 -0.008 -0.227 0.423 26 A N 1.088 123.832 122.820 -0.127 0.000 1.933 26 A HA -0.204 4.012 4.320 -0.173 0.000 0.218 26 A C 2.510 180.057 177.584 -0.063 0.000 1.175 26 A CA 2.680 54.610 52.037 -0.179 0.000 0.628 26 A CB -0.322 18.416 19.000 -0.437 0.000 0.814 26 A HN -0.244 7.826 8.150 -0.134 0.000 0.444 27 M N -3.496 116.040 119.600 -0.108 0.000 2.296 27 M HA -0.245 4.186 4.480 -0.082 0.000 0.265 27 M C 1.865 178.140 176.300 -0.043 0.000 1.064 27 M CA 1.024 56.227 55.300 -0.163 0.000 1.109 27 M CB -1.477 30.715 32.600 -0.679 0.000 1.396 27 M HN -0.159 8.039 8.290 -0.153 0.000 0.430 28 Q N -1.310 118.484 119.800 -0.010 0.000 2.152 28 Q HA -0.351 4.016 4.340 0.045 0.000 0.206 28 Q C 2.422 178.427 176.000 0.009 0.000 0.985 28 Q CA 3.479 59.292 55.803 0.017 0.000 0.863 28 Q CB -0.454 28.286 28.738 0.004 0.000 0.904 28 Q HN -0.523 7.704 8.270 -0.024 0.028 0.422 29 V N -0.547 119.373 119.914 0.009 0.000 2.237 29 V HA -0.393 3.698 4.120 -0.048 0.000 0.245 29 V C 2.092 178.278 176.094 0.153 0.000 1.046 29 V CA 3.562 65.882 62.300 0.032 0.000 1.007 29 V CB -0.724 31.140 31.823 0.068 0.000 0.638 29 V HN -0.816 7.356 8.190 0.002 0.020 0.445 30 I N -0.463 120.192 120.570 0.142 0.000 2.163 30 I HA -0.538 3.819 4.170 0.312 0.000 0.243 30 I C 1.938 178.224 176.117 0.281 0.000 1.085 30 I CA 3.505 64.921 61.300 0.195 0.000 1.347 30 I CB -0.594 37.389 38.000 -0.029 0.000 1.044 30 I HN -0.422 7.838 8.210 0.083 0.000 0.408 31 N N -0.203 118.596 118.700 0.164 0.000 2.171 31 N HA -0.238 4.752 4.740 0.188 -0.138 0.184 31 N C 2.364 177.959 175.510 0.141 0.000 1.021 31 N CA 2.420 55.567 53.050 0.162 0.000 0.854 31 N CB -0.399 38.173 38.487 0.142 0.000 0.994 31 N HN -0.201 8.247 8.380 0.113 0.000 0.426 32 N N 0.839 119.586 118.700 0.079 0.000 2.166 32 N HA -0.303 4.451 4.740 0.023 0.000 0.186 32 N C 2.594 178.134 175.510 0.050 0.000 1.019 32 N CA 3.209 56.262 53.050 0.005 0.000 0.856 32 N CB 0.289 38.704 38.487 -0.120 0.000 0.993 32 N HN -0.213 8.205 8.380 0.062 0.000 0.426 33 Y N -1.603 118.799 120.300 0.171 0.000 2.220 33 Y HA -0.341 4.285 4.550 0.127 0.000 0.291 33 Y C 1.046 177.005 175.900 0.097 0.000 1.129 33 Y CA 2.841 61.049 58.100 0.180 0.000 1.161 33 Y CB 0.276 38.958 38.460 0.369 0.000 0.997 33 Y HN -0.543 7.882 8.280 0.242 0.000 0.522 34 Q N -4.638 115.354 119.800 0.320 0.000 2.360 34 Q HA -0.062 4.329 4.340 0.085 0.000 0.202 34 Q C 0.438 176.515 176.000 0.128 0.000 0.915 34 Q CA -0.044 55.869 55.803 0.183 0.000 0.943 34 Q CB 1.366 30.271 28.738 0.278 0.000 1.064 34 Q HN -0.442 8.061 8.270 0.387 0.000 0.511 35 R N -5.215 115.358 120.500 0.122 0.000 3.532 35 R HA -0.388 3.998 4.340 0.076 0.000 0.284 35 R C -1.225 175.124 176.300 0.082 0.000 1.140 35 R CA 0.745 56.894 56.100 0.082 0.000 0.768 35 R CB -3.146 27.186 30.300 0.053 0.000 1.252 35 R HN -0.103 8.207 8.270 0.143 0.046 0.454 36 R N -3.150 117.413 120.500 0.106 0.000 2.664 36 R HA 0.216 4.606 4.340 0.084 0.000 0.260 36 R C -2.972 173.405 176.300 0.128 0.000 1.062 36 R CA -0.811 55.349 56.100 0.101 0.000 0.902 36 R CB 3.402 33.760 30.300 0.097 0.000 1.258 36 R HN -0.684 7.662 8.270 0.126 0.000 0.465 37 c N 2.932 121.605 118.600 0.122 0.000 2.442 37 c HA 0.082 4.941 4.570 0.206 -0.166 0.362 37 c C 0.356 174.556 174.090 0.184 0.000 1.242 37 c CA -0.434 55.999 56.329 0.173 0.000 1.741 37 c CB -2.063 40.534 42.510 0.145 0.000 2.378 37 c HN 0.460 8.748 8.230 0.098 0.000 0.549 38 K N 6.742 127.274 120.400 0.220 0.000 2.412 38 K HA -0.095 4.315 4.320 0.151 0.000 0.281 38 K C 1.162 177.900 176.600 0.231 0.000 1.027 38 K CA 0.577 56.975 56.287 0.185 0.000 0.989 38 K CB 1.290 33.867 32.500 0.129 0.000 0.935 38 K HN -0.162 8.540 8.250 0.227 -0.316 0.475 39 N N 3.012 121.801 118.700 0.147 0.000 2.188 39 N HA -0.287 4.509 4.740 0.095 0.000 0.184 39 N C -0.633 174.973 175.510 0.159 0.000 1.018 39 N CA 2.722 55.843 53.050 0.117 0.000 0.858 39 N CB 0.428 38.953 38.487 0.063 0.000 0.989 39 N HN 0.651 9.103 8.380 0.120 0.000 0.426 40 Q N -4.672 115.212 119.800 0.139 0.000 2.418 40 Q HA 0.655 5.286 4.340 0.175 -0.186 0.282 40 Q C -1.457 174.578 176.000 0.059 0.000 1.044 40 Q CA -1.226 54.647 55.803 0.117 0.000 0.813 40 Q CB 4.030 32.802 28.738 0.057 0.000 1.428 40 Q HN -0.524 7.816 8.270 0.116 0.000 0.402 41 N N 1.526 120.238 118.700 0.020 0.000 2.516 41 N HA 0.165 4.865 4.740 -0.067 0.000 0.268 41 N C -2.180 173.267 175.510 -0.104 0.000 1.096 41 N CA 0.274 53.259 53.050 -0.108 0.000 0.954 41 N CB 3.610 41.915 38.487 -0.303 0.000 1.676 41 N HN 0.046 8.464 8.380 0.062 0.000 0.490 42 T N 5.960 120.461 114.554 -0.087 0.000 2.794 42 T HA 0.420 4.940 4.350 0.034 -0.150 0.280 42 T C -0.971 173.589 174.700 -0.234 0.000 0.987 42 T CA 0.144 62.216 62.100 -0.046 0.000 0.993 42 T CB 1.453 70.348 68.868 0.046 0.000 0.939 42 T HN -0.041 8.172 8.240 -0.044 0.000 0.449 43 F N 6.064 125.976 119.950 -0.064 0.000 2.404 43 F HA 0.238 4.829 4.527 -0.114 -0.132 0.354 43 F C -0.947 174.767 175.800 -0.143 0.000 1.122 43 F CA -0.841 57.091 58.000 -0.114 0.000 1.080 43 F CB 1.159 40.082 39.000 -0.129 0.000 1.131 43 F HN 0.603 8.966 8.300 0.106 0.000 0.471 44 L N 2.083 123.296 121.223 -0.016 0.000 2.290 44 L HA 0.097 4.378 4.340 -0.098 0.000 0.284 44 L C 0.220 177.070 176.870 -0.033 0.000 1.078 44 L CA -0.445 54.338 54.840 -0.096 0.000 0.815 44 L CB 0.184 42.084 42.059 -0.265 0.000 1.162 44 L HN 0.545 8.753 8.230 -0.037 0.000 0.435 45 L N 6.412 127.619 121.223 -0.028 0.000 2.480 45 L HA 0.079 4.410 4.340 -0.014 0.000 0.243 45 L C -0.895 175.975 176.870 -0.001 0.000 1.315 45 L CA -0.233 54.597 54.840 -0.016 0.000 1.231 45 L CB -2.380 39.663 42.059 -0.026 0.000 1.444 45 L HN 0.172 8.380 8.230 -0.037 0.000 0.409 46 T N 0.436 114.994 114.554 0.008 0.000 2.787 46 T HA 0.204 4.576 4.350 0.037 0.000 0.297 46 T C -1.818 172.912 174.700 0.049 0.000 1.221 46 T CA -1.752 60.369 62.100 0.034 0.000 1.006 46 T CB 2.275 71.177 68.868 0.057 0.000 1.328 46 T HN -0.374 7.807 8.240 0.002 0.060 0.509 47 T N -0.200 114.394 114.554 0.066 0.000 2.928 47 T HA 0.234 4.647 4.350 0.106 0.000 0.284 47 T C 0.824 175.598 174.700 0.123 0.000 1.008 47 T CA -1.319 60.840 62.100 0.098 0.000 1.057 47 T CB 2.292 71.215 68.868 0.092 0.000 1.018 47 T HN -0.152 8.125 8.240 0.062 0.000 0.493 48 F N 5.498 125.464 119.950 0.027 0.000 2.120 48 F HA -0.479 4.070 4.527 0.037 0.000 0.300 48 F C 0.398 176.148 175.800 -0.084 0.000 1.095 48 F CA 4.386 62.388 58.000 0.003 0.000 1.249 48 F CB 0.137 39.144 39.000 0.012 0.000 0.995 48 F HN 0.493 8.973 8.300 0.299 0.000 0.480 49 A N -1.693 121.165 122.820 0.063 0.000 1.908 49 A HA -0.434 3.774 4.320 -0.187 0.000 0.218 49 A C 1.698 179.223 177.584 -0.098 0.000 1.181 49 A CA 2.924 54.940 52.037 -0.036 0.000 0.627 49 A CB -0.840 18.251 19.000 0.151 0.000 0.818 49 A HN 0.179 8.450 8.150 0.203 0.000 0.445 50 N N -1.405 117.277 118.700 -0.031 0.000 2.120 50 N HA -0.264 4.472 4.740 -0.006 0.000 0.188 50 N C 2.347 177.830 175.510 -0.044 0.000 1.024 50 N CA 2.635 55.679 53.050 -0.010 0.000 0.852 50 N CB -0.536 37.979 38.487 0.046 0.000 1.003 50 N HN -0.547 7.839 8.380 0.010 0.000 0.424 51 V N 0.934 120.785 119.914 -0.105 0.000 2.358 51 V HA -0.303 3.842 4.120 0.041 0.000 0.246 51 V C 2.139 178.043 176.094 -0.317 0.000 1.047 51 V CA 3.237 65.454 62.300 -0.138 0.000 1.035 51 V CB -0.716 30.997 31.823 -0.183 0.000 0.658 51 V HN -0.571 7.548 8.190 -0.119 0.000 0.452 52 V N -0.112 119.490 119.914 -0.520 0.000 2.324 52 V HA -0.451 3.355 4.120 -0.522 0.000 0.250 52 V C 2.321 178.249 176.094 -0.276 0.000 1.060 52 V CA 3.807 65.808 62.300 -0.500 0.000 1.042 52 V CB -1.068 30.330 31.823 -0.708 0.000 0.650 52 V HN 0.007 7.821 8.190 -0.627 0.000 0.450 53 N N -1.180 117.410 118.700 -0.183 0.000 2.166 53 N HA -0.248 4.432 4.740 -0.099 0.000 0.186 53 N C 3.048 178.492 175.510 -0.109 0.000 1.019 53 N CA 2.879 55.866 53.050 -0.105 0.000 0.856 53 N CB 0.046 38.502 38.487 -0.050 0.000 0.993 53 N HN -0.592 7.677 8.380 -0.185 0.000 0.426 54 V N 1.153 121.004 119.914 -0.105 0.000 2.392 54 V HA -0.467 3.610 4.120 -0.071 0.000 0.249 54 V C 1.882 177.871 176.094 -0.175 0.000 1.059 54 V CA 3.646 65.891 62.300 -0.091 0.000 1.051 54 V CB -1.022 30.776 31.823 -0.042 0.000 0.658 54 V HN -0.375 7.680 8.190 -0.096 0.077 0.455 55 c N -3.195 115.226 118.600 -0.299 0.000 2.409 55 c HA -0.166 3.865 4.570 -0.898 0.000 0.284 55 c C 1.679 175.401 174.090 -0.613 0.000 1.354 55 c CA 2.138 58.104 56.329 -0.604 0.000 1.787 55 c CB -0.855 41.389 42.510 -0.444 0.000 1.900 55 c HN -0.469 7.517 8.230 -0.265 0.086 0.520 56 G N -0.786 107.845 108.800 -0.283 0.000 2.813 56 G HA2 -0.045 3.851 3.960 -0.106 0.000 0.209 56 G HA3 -0.045 3.823 3.960 -0.153 0.000 0.209 56 G C -0.557 174.306 174.900 -0.062 0.000 1.150 56 G CA -0.229 44.780 45.100 -0.151 0.000 0.785 56 G HN -0.359 7.642 8.290 -0.230 0.151 0.535 57 N N 2.108 120.790 118.700 -0.030 0.000 2.381 57 N HA 0.219 4.980 4.740 0.035 0.000 0.254 57 N C -1.728 173.890 175.510 0.180 0.000 1.264 57 N CA -1.741 51.348 53.050 0.065 0.000 0.942 57 N CB -0.967 37.559 38.487 0.065 0.000 1.190 57 N HN -0.526 7.634 8.380 -0.086 0.169 0.495 58 P HA -0.107 4.358 4.420 0.076 0.000 0.266 58 P C -1.552 175.784 177.300 0.060 0.000 1.193 58 P CA 0.611 63.756 63.100 0.074 0.000 0.770 58 P CB 0.612 32.318 31.700 0.009 0.000 0.836 59 N N -0.244 118.448 118.700 -0.014 0.000 2.508 59 N HA 0.178 4.770 4.740 -0.542 -0.177 0.264 59 N C -0.144 175.258 175.510 -0.181 0.000 1.216 59 N CA 0.659 53.575 53.050 -0.224 0.000 0.943 59 N CB 0.796 39.204 38.487 -0.132 0.000 1.113 59 N HN -0.008 8.388 8.380 0.026 0.000 0.447 60 M N -0.985 118.473 119.600 -0.235 0.000 2.618 60 M HA 0.340 4.753 4.480 -0.112 0.000 0.281 60 M C -1.516 174.706 176.300 -0.129 0.000 1.267 60 M CA -0.847 54.368 55.300 -0.142 0.000 0.845 60 M CB 3.615 36.151 32.600 -0.107 0.000 1.732 60 M HN 0.469 8.548 8.290 -0.352 0.000 0.461 61 T N 2.489 116.991 114.554 -0.086 0.000 2.916 61 T HA -0.031 4.462 4.350 -0.070 -0.185 0.303 61 T C 0.566 175.231 174.700 -0.059 0.000 1.025 61 T CA 1.255 63.314 62.100 -0.067 0.000 1.142 61 T CB 0.205 69.043 68.868 -0.050 0.000 0.947 61 T HN 0.047 8.241 8.240 -0.077 0.000 0.544 62 c N 8.190 126.758 118.600 -0.053 0.000 2.627 62 c HA 0.132 4.682 4.570 -0.034 0.000 0.404 62 c C 0.414 174.489 174.090 -0.026 0.000 1.340 62 c CA -1.559 54.748 56.329 -0.037 0.000 1.758 62 c CB -1.344 41.144 42.510 -0.037 0.000 2.501 62 c HN 0.189 8.385 8.230 -0.056 0.000 0.588 63 P HA -0.223 4.190 4.420 -0.011 0.000 0.216 63 P C 0.506 177.799 177.300 -0.013 0.000 1.150 63 P CA 2.243 65.338 63.100 -0.009 0.000 0.843 63 P CB 0.132 31.835 31.700 0.005 0.000 0.787 64 S N -2.062 113.628 115.700 -0.016 0.000 2.522 64 S HA -0.063 4.397 4.470 -0.018 0.000 0.227 64 S C 0.078 174.659 174.600 -0.032 0.000 0.986 64 S CA 1.288 59.474 58.200 -0.023 0.000 0.929 64 S CB 0.005 63.188 63.200 -0.027 0.000 0.769 64 S HN -0.277 8.332 8.310 -0.014 -0.307 0.529 65 N N 0.171 118.850 118.700 -0.034 0.000 2.629 65 N HA 0.221 4.941 4.740 -0.033 0.000 0.277 65 N C -0.553 174.937 175.510 -0.033 0.000 1.188 65 N CA -0.281 52.748 53.050 -0.036 0.000 0.835 65 N CB 1.599 40.057 38.487 -0.050 0.000 1.420 65 N HN -0.640 7.567 8.380 -0.032 0.154 0.542 66 K N 5.493 125.877 120.400 -0.028 0.000 2.286 66 K HA -0.285 4.019 4.320 -0.027 0.000 0.203 66 K C 0.471 177.055 176.600 -0.027 0.000 1.045 66 K CA 2.226 58.497 56.287 -0.026 0.000 0.935 66 K CB -0.755 31.732 32.500 -0.022 0.000 0.737 66 K HN 0.435 8.670 8.250 -0.025 0.000 0.460 67 T N -7.139 107.398 114.554 -0.027 0.000 3.081 67 T HA -0.070 4.266 4.350 -0.024 0.000 0.255 67 T C -0.393 174.289 174.700 -0.029 0.000 1.113 67 T CA 0.819 62.903 62.100 -0.026 0.000 1.082 67 T CB 0.277 69.132 68.868 -0.022 0.000 0.939 67 T HN -0.446 7.706 8.240 -0.028 0.071 0.506 68 R N 2.265 122.744 120.500 -0.035 0.000 2.460 68 R HA 0.308 4.628 4.340 -0.034 0.000 0.303 68 R C -1.236 175.035 176.300 -0.048 0.000 0.968 68 R CA -1.146 54.931 56.100 -0.038 0.000 0.889 68 R CB 1.627 31.902 30.300 -0.041 0.000 1.123 68 R HN -0.490 7.708 8.270 -0.036 0.050 0.455 69 K N 2.004 122.374 120.400 -0.051 0.000 2.506 69 K HA 0.235 4.627 4.320 -0.084 -0.122 0.204 69 K C -0.541 176.000 176.600 -0.099 0.000 1.045 69 K CA -0.836 55.408 56.287 -0.072 0.000 1.074 69 K CB 0.190 32.658 32.500 -0.054 0.000 0.842 69 K HN 0.466 8.692 8.250 -0.041 0.000 0.514 70 N N -2.867 115.786 118.700 -0.079 0.000 2.295 70 N HA 0.022 4.735 4.740 -0.044 0.000 0.221 70 N C -0.672 174.765 175.510 -0.121 0.000 1.129 70 N CA -0.852 52.167 53.050 -0.052 0.000 0.836 70 N CB -0.720 37.780 38.487 0.022 0.000 1.040 70 N HN -0.043 8.301 8.380 -0.060 0.000 0.494 71 c N -0.376 118.065 118.600 -0.264 0.000 2.351 71 c HA 0.707 5.410 4.570 -0.097 -0.192 0.359 71 c C -1.064 172.652 174.090 -0.623 0.000 1.193 71 c CA -0.074 56.102 56.329 -0.255 0.000 2.270 71 c CB 2.054 44.501 42.510 -0.105 0.000 2.369 71 c HN -0.643 7.361 8.230 -0.238 0.083 0.553 72 H N -0.904 118.163 119.070 -0.005 0.000 2.947 72 H HA 0.530 5.085 4.556 -0.000 0.000 0.354 72 H C -1.665 173.661 175.328 -0.003 0.000 1.085 72 H CA -0.957 55.086 56.048 -0.008 0.000 1.253 72 H CB 3.294 33.036 29.762 -0.033 0.000 1.757 72 H HN 0.306 8.588 8.280 0.003 0.000 0.523 73 H N 5.396 124.453 119.070 -0.023 0.000 2.525 73 H HA 0.199 4.824 4.556 -0.100 -0.129 0.339 73 H C 0.271 175.504 175.328 -0.158 0.000 1.109 73 H CA -0.212 55.776 56.048 -0.099 0.000 1.352 73 H CB 2.166 31.854 29.762 -0.124 0.000 1.461 73 H HN 0.416 8.789 8.280 0.155 0.000 0.533 74 S N 5.057 120.424 115.700 -0.555 0.000 2.419 74 S HA -0.243 3.921 4.470 -0.510 0.000 0.233 74 S C 1.081 175.597 174.600 -0.139 0.000 1.016 74 S CA 2.157 60.025 58.200 -0.554 0.000 0.974 74 S CB 0.601 63.088 63.200 -1.188 0.000 0.786 74 S HN 0.172 7.959 8.310 -0.872 0.000 0.492 75 G N 1.117 109.991 108.800 0.123 0.000 2.640 75 G HA2 -0.354 3.672 3.960 0.110 0.000 0.226 75 G HA3 -0.354 3.737 3.960 0.217 0.000 0.226 75 G C -0.548 174.531 174.900 0.298 0.000 1.222 75 G CA 0.398 45.615 45.100 0.196 0.000 0.729 75 G HN -0.367 8.025 8.290 0.223 0.032 0.516 76 S N 2.862 118.697 115.700 0.224 0.000 2.607 76 S HA 0.232 4.884 4.470 0.302 0.000 0.303 76 S C -0.868 173.748 174.600 0.026 0.000 1.086 76 S CA -1.051 57.262 58.200 0.189 0.000 0.995 76 S CB 2.519 65.760 63.200 0.067 0.000 1.084 76 S HN -0.297 7.994 8.310 0.107 0.084 0.507 77 Q N 1.128 120.744 119.800 -0.306 0.000 2.368 77 Q HA -0.043 4.128 4.340 -0.525 -0.146 0.237 77 Q C -0.474 175.438 176.000 -0.147 0.000 0.987 77 Q CA 0.340 55.871 55.803 -0.453 0.000 0.896 77 Q CB 1.227 29.599 28.738 -0.610 0.000 1.241 77 Q HN 0.224 8.326 8.270 -0.279 0.000 0.485 78 V N -4.026 115.847 119.914 -0.070 0.000 3.040 78 V HA 0.622 4.733 4.120 -0.015 0.000 0.312 78 V C -2.935 173.136 176.094 -0.038 0.000 1.115 78 V CA -4.126 58.173 62.300 -0.002 0.000 0.998 78 V CB 2.060 33.944 31.823 0.103 0.000 1.042 78 V HN 0.288 8.430 8.190 -0.080 0.000 0.433 79 P HA 0.437 5.083 4.420 -0.061 -0.262 0.272 79 P C -1.121 176.145 177.300 -0.057 0.000 1.223 79 P CA -0.050 63.020 63.100 -0.050 0.000 0.784 79 P CB 0.136 31.813 31.700 -0.040 0.000 0.923 80 L N -4.119 117.050 121.223 -0.090 0.000 2.491 80 L HA 0.792 5.178 4.340 -0.077 -0.092 0.254 80 L C -1.911 174.877 176.870 -0.136 0.000 1.048 80 L CA -0.642 54.127 54.840 -0.119 0.000 0.855 80 L CB 4.507 46.462 42.059 -0.174 0.000 1.466 80 L HN 0.266 8.439 8.230 -0.095 0.000 0.409 81 I N -2.457 118.055 120.570 -0.097 0.000 2.447 81 I HA 0.530 4.817 4.170 -0.085 -0.168 0.287 81 I C -1.242 174.870 176.117 -0.009 0.000 1.023 81 I CA -1.869 59.403 61.300 -0.047 0.000 1.083 81 I CB 1.891 39.903 38.000 0.020 0.000 1.245 81 I HN 0.222 8.403 8.210 -0.048 0.000 0.434 82 H N 7.097 126.212 119.070 0.074 0.000 2.517 82 H HA 0.401 5.108 4.556 0.052 -0.119 0.317 82 H C -0.856 174.527 175.328 0.092 0.000 1.080 82 H CA -1.053 55.034 56.048 0.065 0.000 1.301 82 H CB 0.929 30.719 29.762 0.046 0.000 1.425 82 H HN 0.248 8.518 8.280 -0.017 0.000 0.471 83 c N 5.433 124.169 118.600 0.227 0.000 2.319 83 c HA 0.648 5.561 4.570 0.227 -0.207 0.335 83 c C -0.757 173.501 174.090 0.280 0.000 1.274 83 c CA -1.258 55.201 56.329 0.217 0.000 1.806 83 c CB 0.762 43.326 42.510 0.091 0.000 2.329 83 c HN 0.608 8.957 8.230 0.198 0.000 0.524 84 N N 2.527 121.425 118.700 0.331 0.000 2.354 84 N HA 0.481 5.485 4.740 0.219 -0.132 0.287 84 N C -1.534 174.056 175.510 0.133 0.000 1.016 84 N CA -0.562 52.624 53.050 0.227 0.000 0.871 84 N CB 4.235 42.783 38.487 0.100 0.000 1.299 84 N HN 0.009 8.582 8.380 0.321 0.000 0.482 85 L N 5.723 126.894 121.223 -0.086 0.000 2.477 85 L HA 0.071 3.822 4.340 -1.189 -0.125 0.272 85 L C 0.591 177.293 176.870 -0.281 0.000 1.157 85 L CA 0.742 55.254 54.840 -0.546 0.000 0.889 85 L CB 0.395 42.207 42.059 -0.410 0.000 1.158 85 L HN 0.136 8.390 8.230 0.039 0.000 0.473 86 T N 4.555 118.939 114.554 -0.282 0.000 3.023 86 T HA 0.189 4.478 4.350 -0.101 0.000 0.249 86 T C 0.508 175.132 174.700 -0.125 0.000 1.050 86 T CA 0.498 62.515 62.100 -0.138 0.000 1.088 86 T CB 1.206 70.026 68.868 -0.081 0.000 0.946 86 T HN 0.648 8.652 8.240 -0.393 0.000 0.480 87 T N 5.150 119.601 114.554 -0.170 0.000 3.089 87 T HA 0.485 4.785 4.350 -0.082 0.000 0.340 87 T C -2.523 172.109 174.700 -0.114 0.000 1.008 87 T CA -1.823 60.211 62.100 -0.110 0.000 1.096 87 T CB 1.320 70.142 68.868 -0.076 0.000 1.024 87 T HN -0.635 7.452 8.240 -0.255 0.000 0.477 88 P HA 0.085 4.461 4.420 -0.073 0.000 0.274 88 P C -0.813 176.469 177.300 -0.030 0.000 1.246 88 P CA -0.372 62.692 63.100 -0.059 0.000 0.795 88 P CB 1.242 32.919 31.700 -0.039 0.000 1.006 89 S N -1.452 114.243 115.700 -0.010 0.000 2.769 89 S HA 0.239 4.709 4.470 -0.000 0.000 0.150 89 S C -1.831 172.778 174.600 0.015 0.000 1.034 89 S CA -1.444 56.758 58.200 0.003 0.000 1.096 89 S CB 0.492 63.695 63.200 0.006 0.000 1.567 89 S HN -0.093 8.214 8.310 -0.005 0.000 0.435 90 P HA 0.030 4.467 4.420 0.029 0.000 0.229 90 P C 0.004 177.316 177.300 0.021 0.000 1.160 90 P CA 1.191 64.305 63.100 0.022 0.000 0.777 90 P CB 0.405 32.116 31.700 0.019 0.000 0.814 91 Q N -1.777 118.033 119.800 0.016 0.000 2.319 91 Q HA 0.055 4.404 4.340 0.015 0.000 0.202 91 Q C 0.238 176.247 176.000 0.014 0.000 0.896 91 Q CA 0.383 56.195 55.803 0.014 0.000 0.942 91 Q CB -0.137 28.607 28.738 0.010 0.000 1.083 91 Q HN 0.210 8.442 8.270 0.013 0.046 0.510 92 N N -0.382 118.328 118.700 0.017 0.000 2.839 92 N HA 0.161 4.870 4.740 -0.053 0.000 0.230 92 N C -1.259 174.266 175.510 0.025 0.000 1.388 92 N CA -0.055 53.006 53.050 0.018 0.000 0.747 92 N CB 0.709 39.203 38.487 0.013 0.000 1.411 92 N HN -0.129 nan 8.380 nan 0.000 0.556 93 I N 0.834 121.424 120.570 0.033 0.000 2.315 93 I HA -0.352 3.946 4.170 0.055 -0.095 0.251 93 I C 0.786 176.936 176.117 0.055 0.000 1.125 93 I CA 2.112 63.442 61.300 0.050 0.000 1.392 93 I CB 0.440 38.473 38.000 0.055 0.000 1.065 93 I HN 0.286 8.513 8.210 0.030 0.000 0.424 94 S N -2.425 113.298 115.700 0.038 0.000 2.442 94 S HA -0.176 4.603 4.470 0.043 -0.283 0.236 94 S C 0.468 175.093 174.600 0.043 0.000 1.007 94 S CA 1.853 60.075 58.200 0.037 0.000 0.965 94 S CB -0.272 62.940 63.200 0.020 0.000 0.773 94 S HN 0.107 8.401 8.310 0.030 0.034 0.504 95 N N 1.317 120.039 118.700 0.036 0.000 2.321 95 N HA 0.142 4.850 4.740 -0.053 0.000 0.242 95 N C -0.900 174.625 175.510 0.026 0.000 1.141 95 N CA -0.290 52.777 53.050 0.029 0.000 0.864 95 N CB -0.322 38.175 38.487 0.016 0.000 1.100 95 N HN -0.132 nan 8.380 nan 0.000 0.510 96 c N 1.822 120.450 118.600 0.048 0.000 2.394 96 c HA 0.103 4.641 4.570 -0.053 0.000 0.362 96 c C -0.807 173.313 174.090 0.051 0.000 1.268 96 c CA -0.601 55.742 56.329 0.024 0.000 1.828 96 c CB -0.301 42.256 42.510 0.078 0.000 2.442 96 c HN -0.096 nan 8.230 nan 0.000 0.549 97 R N 3.836 124.296 120.500 -0.068 0.000 2.732 97 R HA 0.298 4.720 4.340 0.137 0.000 0.278 97 R C -1.246 174.933 176.300 -0.203 0.000 0.976 97 R CA -1.242 54.853 56.100 -0.009 0.000 0.963 97 R CB 2.607 32.905 30.300 -0.004 0.000 1.150 97 R HN 0.091 8.284 8.270 -0.128 0.000 0.478 98 Y N -0.931 119.385 120.300 0.028 0.000 2.536 98 Y HA 0.622 5.354 4.550 0.034 -0.161 0.347 98 Y C -0.495 175.424 175.900 0.032 0.000 1.000 98 Y CA -1.171 56.951 58.100 0.035 0.000 1.051 98 Y CB 4.548 43.039 38.460 0.051 0.000 1.259 98 Y HN 0.029 8.460 8.280 0.253 0.000 0.468 99 A N 1.024 123.945 122.820 0.170 0.000 2.286 99 A HA 0.391 4.773 4.320 0.104 0.000 0.286 99 A C -1.946 175.733 177.584 0.159 0.000 1.097 99 A CA -1.484 50.630 52.037 0.128 0.000 0.821 99 A CB 1.546 20.596 19.000 0.084 0.000 1.076 99 A HN 0.466 8.704 8.150 0.145 0.000 0.490 100 Q N -0.396 119.471 119.800 0.112 0.000 2.340 100 Q HA 0.580 5.160 4.340 0.129 -0.163 0.268 100 Q C -1.336 174.718 176.000 0.090 0.000 1.031 100 Q CA -1.893 53.972 55.803 0.103 0.000 0.804 100 Q CB 3.040 31.817 28.738 0.066 0.000 1.286 100 Q HN 0.081 8.405 8.270 0.091 0.000 0.448 101 T N 5.780 120.401 114.554 0.111 0.000 2.864 101 T HA 0.517 4.915 4.350 0.080 0.000 0.299 101 T C -2.304 172.431 174.700 0.058 0.000 1.011 101 T CA -2.212 59.952 62.100 0.106 0.000 0.975 101 T CB 0.696 69.670 68.868 0.176 0.000 0.962 101 T HN 0.385 8.706 8.240 0.135 0.000 0.448 102 P HA 0.642 5.203 4.420 -0.047 -0.170 0.282 102 P C -1.440 175.844 177.300 -0.026 0.000 1.249 102 P CA -1.368 61.719 63.100 -0.021 0.000 0.806 102 P CB 1.052 32.743 31.700 -0.013 0.000 0.984 103 A N 2.696 125.475 122.820 -0.069 0.000 2.581 103 A HA 0.176 4.481 4.320 -0.024 0.000 0.290 103 A C -2.762 174.779 177.584 -0.071 0.000 1.119 103 A CA -0.250 51.755 52.037 -0.053 0.000 0.670 103 A CB 3.209 22.189 19.000 -0.034 0.000 1.280 103 A HN 0.113 8.204 8.150 -0.097 0.000 0.425 104 N N -0.064 118.598 118.700 -0.063 0.000 2.491 104 N HA 0.552 5.432 4.740 -0.092 -0.196 0.274 104 N C -1.265 174.170 175.510 -0.125 0.000 1.023 104 N CA -0.279 52.715 53.050 -0.092 0.000 0.902 104 N CB 1.899 40.331 38.487 -0.092 0.000 1.267 104 N HN 0.210 8.562 8.380 -0.046 0.000 0.503 105 M N 0.990 120.508 119.600 -0.136 0.000 2.618 105 M HA 0.303 4.674 4.480 -0.181 0.000 0.281 105 M C -1.623 174.568 176.300 -0.181 0.000 1.267 105 M CA -1.342 53.880 55.300 -0.131 0.000 0.845 105 M CB 4.225 36.838 32.600 0.022 0.000 1.732 105 M HN 0.105 8.327 8.290 -0.113 0.000 0.461 106 F N -1.275 118.682 119.950 0.012 0.000 2.403 106 F HA 0.108 4.557 4.527 -0.130 0.000 0.320 106 F C 0.113 175.882 175.800 -0.051 0.000 1.176 106 F CA -0.080 57.858 58.000 -0.104 0.000 1.206 106 F CB 0.856 39.749 39.000 -0.178 0.000 1.235 106 F HN -0.051 8.256 8.300 0.012 0.000 0.565 107 Y N -6.256 114.024 120.300 -0.033 0.000 2.581 107 Y HA 0.726 5.392 4.550 -0.029 -0.133 0.345 107 Y C -2.157 173.658 175.900 -0.140 0.000 1.036 107 Y CA -2.418 55.645 58.100 -0.062 0.000 1.042 107 Y CB 3.218 41.659 38.460 -0.031 0.000 1.289 107 Y HN 0.078 8.134 8.280 -0.374 0.000 0.471 108 I N -0.125 120.517 120.570 0.121 0.000 2.418 108 I HA 0.615 4.984 4.170 0.007 -0.194 0.287 108 I C -1.822 174.396 176.117 0.168 0.000 1.008 108 I CA -1.299 60.045 61.300 0.074 0.000 1.104 108 I CB 2.983 41.009 38.000 0.043 0.000 1.264 108 I HN 0.329 8.649 8.210 0.184 0.000 0.438 109 V N 6.995 127.016 119.914 0.178 0.000 2.667 109 V HA 0.600 4.924 4.120 0.139 -0.121 0.308 109 V C -2.472 173.683 176.094 0.102 0.000 1.048 109 V CA -3.703 58.679 62.300 0.136 0.000 0.928 109 V CB 4.433 36.319 31.823 0.105 0.000 1.004 109 V HN -0.021 8.265 8.190 0.160 0.000 0.444 110 A N 6.467 129.332 122.820 0.075 0.000 2.328 110 A HA 0.404 4.964 4.320 0.091 -0.186 0.284 110 A C -1.135 176.454 177.584 0.008 0.000 1.160 110 A CA -1.507 50.575 52.037 0.076 0.000 0.818 110 A CB 1.376 20.446 19.000 0.116 0.000 1.087 110 A HN 0.131 8.334 8.150 0.088 0.000 0.504 111 c N 2.220 120.857 118.600 0.061 0.000 2.614 111 c HA 0.832 5.476 4.570 -0.115 -0.143 0.320 111 c C -1.399 172.691 174.090 0.000 0.000 1.200 111 c CA -0.474 55.834 56.329 -0.036 0.000 1.700 111 c CB 3.063 45.501 42.510 -0.121 0.000 2.275 111 c HN 0.157 8.477 8.230 0.150 0.000 0.492 112 D N 0.007 120.392 120.400 -0.026 0.000 2.579 112 D HA 0.110 4.760 4.640 0.018 0.000 0.257 112 D C -1.957 174.354 176.300 0.017 0.000 1.176 112 D CA -1.978 52.025 54.000 0.006 0.000 0.914 112 D CB 3.666 44.469 40.800 0.006 0.000 1.431 112 D HN 0.263 8.602 8.370 -0.052 0.000 0.454 113 N N 0.070 118.790 118.700 0.034 0.000 2.395 113 N HA -0.044 4.871 4.740 0.042 -0.150 0.246 113 N C 0.501 176.055 175.510 0.072 0.000 1.246 113 N CA 0.785 53.863 53.050 0.048 0.000 0.879 113 N CB 0.284 38.799 38.487 0.047 0.000 1.098 113 N HN 0.168 8.569 8.380 0.034 0.000 0.444 114 R N 0.879 121.430 120.500 0.085 0.000 2.827 114 R HA -0.286 4.129 4.340 0.126 0.000 0.269 114 R C -0.043 176.321 176.300 0.108 0.000 1.048 114 R CA 0.199 56.365 56.100 0.111 0.000 1.173 114 R CB 0.906 31.279 30.300 0.122 0.000 1.070 114 R HN -0.049 8.267 8.270 0.078 0.000 0.498 115 D N 0.728 121.200 120.400 0.121 0.000 2.382 115 D HA -0.094 4.609 4.640 0.106 0.000 0.259 115 D C 0.587 176.932 176.300 0.076 0.000 1.224 115 D CA 0.642 54.704 54.000 0.102 0.000 0.894 115 D CB 1.377 42.236 40.800 0.099 0.000 1.127 115 D HN -0.163 8.604 8.370 0.136 -0.315 0.487 116 Q N 7.741 127.579 119.800 0.063 0.000 2.096 116 Q HA -0.323 4.047 4.340 0.051 0.000 0.204 116 Q C 2.250 178.273 176.000 0.039 0.000 0.982 116 Q CA 2.906 58.738 55.803 0.049 0.000 0.850 116 Q CB 0.074 28.837 28.738 0.041 0.000 0.901 116 Q HN 0.685 8.994 8.270 0.065 0.000 0.422 117 R N -2.396 118.124 120.500 0.034 0.000 2.119 117 R HA -0.107 4.245 4.340 0.020 0.000 0.222 117 R C 2.246 178.559 176.300 0.022 0.000 1.088 117 R CA 2.266 58.379 56.100 0.022 0.000 0.984 117 R CB 0.237 30.546 30.300 0.014 0.000 0.884 117 R HN -0.452 7.943 8.270 0.036 -0.103 0.447 118 R N -4.205 116.313 120.500 0.030 0.000 2.342 118 R HA 0.113 4.465 4.340 0.020 0.000 0.204 118 R C -0.123 176.205 176.300 0.046 0.000 0.882 118 R CA 0.111 56.227 56.100 0.028 0.000 1.041 118 R CB 1.765 32.075 30.300 0.015 0.000 1.188 118 R HN -0.561 7.949 8.270 0.037 -0.217 0.598 119 D N 1.259 121.698 120.400 0.066 0.000 2.304 119 D HA 0.317 5.009 4.640 0.087 0.000 0.247 119 D C -1.593 174.753 176.300 0.077 0.000 1.089 119 D CA -1.616 52.437 54.000 0.088 0.000 0.910 119 D CB 0.898 41.772 40.800 0.124 0.000 1.199 119 D HN -0.628 7.782 8.370 0.067 0.000 0.426 120 P HA 0.198 4.636 4.420 0.031 0.000 0.271 120 P C -0.854 176.473 177.300 0.046 0.000 1.216 120 P CA -1.318 61.810 63.100 0.047 0.000 0.776 120 P CB -0.441 31.279 31.700 0.033 0.000 0.881 121 P HA -0.188 4.252 4.420 0.033 0.000 0.225 121 P C 0.930 178.218 177.300 -0.019 0.000 1.148 121 P CA 1.689 64.796 63.100 0.012 0.000 0.779 121 P CB 0.328 32.029 31.700 0.002 0.000 0.780 122 Q N -1.583 118.162 119.800 -0.092 0.000 2.133 122 Q HA -0.237 3.979 4.340 -0.207 0.000 0.208 122 Q C -0.084 175.760 176.000 -0.260 0.000 0.991 122 Q CA 2.041 57.691 55.803 -0.254 0.000 0.867 122 Q CB 0.122 28.590 28.738 -0.450 0.000 0.911 122 Q HN 0.176 8.351 8.270 -0.081 0.046 0.417 123 Y N -2.139 118.204 120.300 0.071 0.000 2.712 123 Y HA 0.273 4.855 4.550 0.054 0.000 0.328 123 Y C -1.244 174.689 175.900 0.054 0.000 0.995 123 Y CA -3.217 54.927 58.100 0.074 0.000 1.283 123 Y CB 0.241 38.784 38.460 0.139 0.000 1.092 123 Y HN -0.722 7.575 8.280 0.072 0.026 0.519 124 P HA -0.129 4.348 4.420 0.095 0.000 0.218 124 P C -1.348 176.003 177.300 0.086 0.000 1.149 124 P CA 1.319 64.480 63.100 0.102 0.000 0.817 124 P CB 0.517 32.257 31.700 0.066 0.000 0.785 125 V N -2.493 117.463 119.914 0.071 0.000 2.495 125 V HA 0.345 4.618 4.120 0.011 -0.147 0.298 125 V C -0.767 175.300 176.094 -0.044 0.000 1.031 125 V CA -1.707 60.594 62.300 0.002 0.000 0.871 125 V CB 2.834 34.630 31.823 -0.045 0.000 0.988 125 V HN -0.750 7.467 8.190 0.095 0.030 0.432 126 V N 1.692 121.568 119.914 -0.065 0.000 3.007 126 V HA 0.668 4.647 4.120 -0.235 0.000 0.311 126 V C -3.165 172.794 176.094 -0.226 0.000 1.120 126 V CA -4.626 57.598 62.300 -0.127 0.000 0.980 126 V CB 2.206 34.070 31.823 0.068 0.000 1.033 126 V HN 0.633 8.797 8.190 -0.043 0.000 0.429 127 P HA 0.210 4.466 4.420 -0.498 -0.135 0.276 127 P C -0.392 176.618 177.300 -0.483 0.000 1.230 127 P CA -0.106 62.604 63.100 -0.650 0.000 0.776 127 P CB 0.639 31.546 31.700 -1.323 0.000 0.888 128 V N -6.058 113.642 119.914 -0.357 0.000 3.562 128 V HA 0.301 4.394 4.120 -0.044 0.000 0.270 128 V C -1.063 174.773 176.094 -0.430 0.000 1.418 128 V CA -0.497 61.649 62.300 -0.257 0.000 1.033 128 V CB 2.108 33.746 31.823 -0.308 0.000 0.820 128 V HN 0.328 8.311 8.190 -0.346 0.000 0.441 129 H N -2.888 116.260 119.070 0.129 0.000 3.085 129 H HA 0.316 5.101 4.556 0.381 0.000 0.356 129 H C -2.221 173.245 175.328 0.231 0.000 1.178 129 H CA -1.386 54.806 56.048 0.240 0.000 1.214 129 H CB 3.921 33.730 29.762 0.078 0.000 1.881 129 H HN -0.898 7.325 8.280 -0.096 0.000 0.538 130 L N 3.344 124.755 121.223 0.312 0.000 2.295 130 L HA -0.020 4.413 4.340 0.154 0.000 0.288 130 L C -1.054 175.838 176.870 0.038 0.000 1.079 130 L CA -0.737 54.128 54.840 0.042 0.000 0.830 130 L CB 0.058 41.786 42.059 -0.551 0.000 1.200 130 L HN 0.652 9.069 8.230 0.312 0.000 0.438 131 D N 6.654 127.098 120.400 0.073 0.000 2.162 131 D HA 0.044 4.705 4.640 0.036 0.000 0.205 131 D C 0.195 176.514 176.300 0.031 0.000 0.964 131 D CA 2.209 56.237 54.000 0.046 0.000 0.847 131 D CB 1.526 42.352 40.800 0.043 0.000 0.988 131 D HN 0.074 8.503 8.370 0.098 0.000 0.480 132 R N -4.039 116.489 120.500 0.048 0.000 2.634 132 R HA 0.169 4.534 4.340 0.041 0.000 0.263 132 R C -2.510 173.843 176.300 0.089 0.000 1.060 132 R CA -1.306 54.827 56.100 0.054 0.000 0.898 132 R CB 2.687 33.017 30.300 0.051 0.000 1.253 132 R HN -0.737 7.572 8.270 0.064 0.000 0.461 133 I N 4.083 124.712 120.570 0.099 0.000 2.441 133 I HA 0.722 5.130 4.170 0.162 -0.141 0.295 133 I C -0.649 175.552 176.117 0.139 0.000 0.994 133 I CA -2.567 58.818 61.300 0.142 0.000 1.144 133 I CB 1.136 39.248 38.000 0.186 0.000 1.314 133 I HN 0.128 8.388 8.210 0.082 0.000 0.445 134 I N 0.000 120.673 120.570 0.171 0.000 2.984 134 I HA 0.000 4.260 4.170 0.150 0.000 0.288 134 I CA 0.000 61.413 61.300 0.188 0.000 1.566 134 I CB 0.000 38.100 38.000 0.167 0.000 1.214 134 I HN 0.000 8.324 8.210 0.191 0.000 0.494