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 1cqn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV AILGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFL 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 R N 0.298 120.775 120.500 -0.039 0.000 2.795 2 R HA 0.724 5.064 4.340 -0.000 0.000 0.275 2 R C -0.741 175.319 176.300 -0.401 0.000 0.981 2 R CA -1.003 54.941 56.100 -0.260 0.000 0.917 2 R CB 3.501 33.555 30.300 -0.409 0.000 1.202 2 R HN 0.660 8.930 8.270 -0.000 0.000 0.469 3 R N 2.189 122.419 120.500 -0.449 0.000 2.265 3 R HA 0.339 4.679 4.340 -0.000 0.000 0.319 3 R C -1.322 174.702 176.300 -0.459 0.000 1.006 3 R CA -0.157 55.766 56.100 -0.295 0.000 0.880 3 R CB 0.620 30.847 30.300 -0.122 0.000 1.077 3 R HN 0.509 8.779 8.270 -0.000 0.000 0.454 4 Y N 1.068 121.366 120.300 -0.004 0.000 2.570 4 Y HA 0.329 4.879 4.550 0.000 0.000 0.345 4 Y C -0.328 175.544 175.900 -0.047 0.000 1.014 4 Y CA -0.960 57.133 58.100 -0.011 0.000 1.063 4 Y CB 2.192 40.632 38.460 -0.033 0.000 1.272 4 Y HN 0.476 8.756 8.280 -0.000 0.000 0.477 5 E N 1.261 121.561 120.200 0.167 0.000 2.129 5 E HA 0.485 4.835 4.350 -0.000 0.000 0.268 5 E C -1.469 175.127 176.600 -0.007 0.000 0.900 5 E CA -0.653 55.753 56.400 0.010 0.000 0.755 5 E CB 1.824 31.687 29.700 0.271 0.000 1.117 5 E HN 0.288 8.648 8.360 -0.000 0.000 0.410 6 V N 4.641 124.466 119.914 -0.148 0.000 2.333 6 V HA 0.196 4.316 4.120 -0.000 0.000 0.274 6 V C -0.157 175.960 176.094 0.038 0.000 1.028 6 V CA -0.841 61.427 62.300 -0.054 0.000 0.851 6 V CB 0.779 32.543 31.823 -0.099 0.000 1.000 6 V HN 0.584 8.774 8.190 -0.000 0.000 0.456 7 N N 5.631 124.393 118.700 0.103 0.000 2.437 7 N HA 0.496 5.236 4.740 -0.000 0.000 0.259 7 N C -0.990 174.569 175.510 0.082 0.000 0.983 7 N CA -0.446 52.714 53.050 0.183 0.000 0.937 7 N CB 2.216 40.848 38.487 0.242 0.000 1.122 7 N HN 0.392 8.772 8.380 -0.000 0.000 0.499 8 I N 2.396 123.016 120.570 0.084 0.000 2.433 8 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 8 I C 0.031 176.045 176.117 -0.172 0.000 1.001 8 I CA -0.838 60.457 61.300 -0.008 0.000 1.119 8 I CB 1.744 39.804 38.000 0.101 0.000 1.289 8 I HN 0.018 8.228 8.210 -0.000 0.000 0.438 9 V N 7.230 126.967 119.914 -0.294 0.000 2.370 9 V HA 0.474 4.594 4.120 -0.000 0.000 0.283 9 V C 0.262 176.244 176.094 -0.185 0.000 1.023 9 V CA -0.485 61.531 62.300 -0.474 0.000 0.857 9 V CB 1.925 33.374 31.823 -0.624 0.000 0.985 9 V HN 0.467 8.657 8.190 -0.000 0.000 0.443 10 L N 3.149 124.329 121.223 -0.071 0.000 2.332 10 L HA 0.555 4.895 4.340 -0.000 0.000 0.269 10 L C 0.573 177.463 176.870 0.032 0.000 1.016 10 L CA -0.903 53.946 54.840 0.015 0.000 0.809 10 L CB 1.251 43.360 42.059 0.083 0.000 1.280 10 L HN 0.535 8.765 8.230 -0.000 0.000 0.447 11 N N 3.139 121.847 118.700 0.014 0.000 2.365 11 N HA -0.036 4.704 4.740 -0.000 0.000 0.265 11 N C -1.672 173.857 175.510 0.031 0.000 1.288 11 N CA -0.832 52.225 53.050 0.012 0.000 0.869 11 N CB 0.988 39.472 38.487 -0.004 0.000 1.071 11 N HN 0.356 8.736 8.380 -0.000 0.000 0.480 12 P HA -0.060 4.360 4.420 -0.000 0.000 0.230 12 P C 0.098 177.415 177.300 0.028 0.000 1.158 12 P CA 0.800 63.952 63.100 0.087 0.000 0.769 12 P CB 0.417 32.175 31.700 0.098 0.000 0.807 13 N N -0.209 118.492 118.700 0.002 0.000 2.398 13 N HA 0.094 4.834 4.740 -0.000 0.000 0.188 13 N C 0.794 176.277 175.510 -0.044 0.000 1.122 13 N CA 0.183 53.224 53.050 -0.015 0.000 0.866 13 N CB 0.110 38.593 38.487 -0.006 0.000 0.970 13 N HN 0.294 8.674 8.380 -0.000 0.000 0.462 14 L N 1.533 122.710 121.223 -0.077 0.000 2.417 14 L HA 0.123 4.463 4.340 -0.000 0.000 0.268 14 L C 0.623 177.403 176.870 -0.149 0.000 1.158 14 L CA -0.671 54.106 54.840 -0.106 0.000 0.819 14 L CB 0.412 42.396 42.059 -0.125 0.000 1.112 14 L HN 0.070 8.300 8.230 -0.000 0.000 0.458 15 D N 0.453 120.783 120.400 -0.116 0.000 2.432 15 D HA 0.024 4.664 4.640 -0.000 0.000 0.258 15 D C 0.678 176.897 176.300 -0.136 0.000 1.146 15 D CA -0.612 53.321 54.000 -0.112 0.000 1.015 15 D CB 0.609 41.371 40.800 -0.063 0.000 1.107 15 D HN 0.384 8.754 8.370 -0.000 0.000 0.529 16 Q N 0.178 119.914 119.800 -0.106 0.000 2.118 16 Q HA -0.262 4.078 4.340 -0.000 0.000 0.211 16 Q C 1.848 177.809 176.000 -0.066 0.000 0.998 16 Q CA 2.294 58.046 55.803 -0.085 0.000 0.872 16 Q CB -0.679 28.036 28.738 -0.038 0.000 0.925 16 Q HN 0.619 8.889 8.270 -0.000 0.000 0.414 17 S N -0.196 115.474 115.700 -0.049 0.000 2.351 17 S HA -0.223 4.247 4.470 -0.000 0.000 0.220 17 S C 1.901 176.478 174.600 -0.038 0.000 1.035 17 S CA 1.884 60.063 58.200 -0.034 0.000 1.031 17 S CB -0.125 63.059 63.200 -0.026 0.000 0.928 17 S HN 0.519 8.829 8.310 -0.000 0.000 0.433 18 Q N 0.066 119.835 119.800 -0.052 0.000 2.135 18 Q HA -0.059 4.281 4.340 -0.000 0.000 0.204 18 Q C 2.233 178.199 176.000 -0.057 0.000 0.981 18 Q CA 1.285 57.058 55.803 -0.050 0.000 0.856 18 Q CB -0.249 28.454 28.738 -0.058 0.000 0.902 18 Q HN 0.399 8.669 8.270 -0.000 0.000 0.425 19 L N 0.277 121.439 121.223 -0.102 0.000 2.056 19 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 19 L C 2.400 179.262 176.870 -0.013 0.000 1.078 19 L CA 1.827 56.606 54.840 -0.100 0.000 0.749 19 L CB -1.672 40.234 42.059 -0.255 0.000 0.901 19 L HN 0.220 8.450 8.230 -0.000 0.000 0.433 20 A N -0.205 122.608 122.820 -0.012 0.000 1.908 20 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 20 A C 2.388 179.988 177.584 0.027 0.000 1.181 20 A CA 1.516 53.564 52.037 0.018 0.000 0.627 20 A CB -0.647 18.359 19.000 0.009 0.000 0.818 20 A HN 0.383 8.533 8.150 -0.000 0.000 0.445 21 L N -0.870 120.361 121.223 0.013 0.000 1.994 21 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 21 L C 2.733 179.622 176.870 0.031 0.000 1.071 21 L CA 1.404 56.255 54.840 0.018 0.000 0.745 21 L CB -0.642 41.420 42.059 0.005 0.000 0.892 21 L HN 0.330 8.560 8.230 -0.000 0.000 0.431 22 E N 0.398 120.615 120.200 0.029 0.000 2.118 22 E HA -0.278 4.072 4.350 -0.000 0.000 0.195 22 E C 2.072 178.724 176.600 0.087 0.000 0.992 22 E CA 1.286 57.712 56.400 0.043 0.000 0.804 22 E CB -0.157 29.564 29.700 0.036 0.000 0.741 22 E HN 0.394 8.754 8.360 -0.000 0.000 0.458 23 K N 0.985 121.451 120.400 0.110 0.000 2.057 23 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 23 K C 2.095 178.806 176.600 0.186 0.000 1.049 23 K CA 1.653 58.051 56.287 0.185 0.000 0.931 23 K CB -0.038 32.539 32.500 0.129 0.000 0.714 23 K HN 0.040 8.290 8.250 -0.000 0.000 0.440 24 E N 0.534 120.799 120.200 0.107 0.000 2.072 24 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 24 E C 2.039 178.675 176.600 0.060 0.000 0.982 24 E CA 0.990 57.441 56.400 0.084 0.000 0.803 24 E CB -0.032 29.699 29.700 0.053 0.000 0.755 24 E HN 0.369 8.729 8.360 -0.000 0.000 0.453 25 I N 0.983 121.581 120.570 0.046 0.000 2.142 25 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 25 I C 2.454 178.575 176.117 0.006 0.000 1.078 25 I CA 1.075 62.389 61.300 0.023 0.000 1.343 25 I CB -0.287 37.724 38.000 0.018 0.000 1.046 25 I HN 0.210 8.420 8.210 -0.000 0.000 0.405 26 I N 0.361 120.935 120.570 0.006 0.000 2.264 26 I HA -0.353 3.817 4.170 -0.000 0.000 0.248 26 I C 2.712 178.722 176.117 -0.178 0.000 1.111 26 I CA 1.508 62.759 61.300 -0.081 0.000 1.382 26 I CB -0.401 37.561 38.000 -0.064 0.000 1.060 26 I HN 0.382 8.592 8.210 -0.000 0.000 0.418 27 Q N 1.025 120.780 119.800 -0.076 0.000 2.124 27 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 27 Q C 2.357 178.330 176.000 -0.045 0.000 0.977 27 Q CA 1.433 57.195 55.803 -0.068 0.000 0.850 27 Q CB 0.056 28.870 28.738 0.127 0.000 0.901 27 Q HN 0.401 8.671 8.270 -0.000 0.000 0.429 28 R N -0.394 120.100 120.500 -0.011 0.000 2.092 28 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 28 R C 2.261 178.560 176.300 -0.001 0.000 1.119 28 R CA 1.020 57.118 56.100 -0.003 0.000 0.970 28 R CB -0.247 30.055 30.300 0.004 0.000 0.864 28 R HN 0.289 8.559 8.270 -0.000 0.000 0.440 29 A N 1.155 123.975 122.820 -0.001 0.000 1.898 29 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 29 A C 2.142 179.796 177.584 0.117 0.000 1.181 29 A CA 0.982 53.059 52.037 0.066 0.000 0.620 29 A CB -0.459 18.564 19.000 0.039 0.000 0.819 29 A HN 0.154 8.304 8.150 -0.000 0.000 0.442 30 L N -0.481 120.727 121.223 -0.026 0.000 1.989 30 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 30 L C 2.623 179.514 176.870 0.034 0.000 1.071 30 L CA 1.961 56.774 54.840 -0.045 0.000 0.749 30 L CB -0.679 41.268 42.059 -0.188 0.000 0.890 30 L HN 0.477 8.707 8.230 -0.000 0.000 0.431 31 E N -0.266 119.938 120.200 0.007 0.000 2.153 31 E HA -0.245 4.104 4.350 -0.000 0.000 0.194 31 E C 1.757 178.360 176.600 0.004 0.000 0.988 31 E CA 1.239 57.645 56.400 0.010 0.000 0.811 31 E CB -0.262 29.439 29.700 0.001 0.000 0.746 31 E HN 0.406 8.766 8.360 -0.000 0.000 0.466 32 N N 0.067 118.766 118.700 -0.002 0.000 2.381 32 N HA -0.155 4.585 4.740 -0.000 0.000 0.182 32 N C 0.426 175.806 175.510 -0.216 0.000 1.025 32 N CA 0.866 53.852 53.050 -0.106 0.000 0.888 32 N CB 0.022 38.427 38.487 -0.137 0.000 0.965 32 N HN 0.152 8.532 8.380 -0.000 0.000 0.438 33 Y N -0.831 119.440 120.300 -0.048 0.000 2.683 33 Y HA 0.343 4.892 4.550 -0.000 0.000 0.297 33 Y C 1.523 177.403 175.900 -0.033 0.000 1.147 33 Y CA 0.108 58.181 58.100 -0.045 0.000 1.274 33 Y CB 0.273 38.696 38.460 -0.063 0.000 1.143 33 Y HN 0.120 8.400 8.280 -0.000 0.000 0.527 34 G N -0.208 108.623 108.800 0.051 0.000 2.159 34 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.256 34 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.256 34 G C 0.358 175.286 174.900 0.047 0.000 0.977 34 G CA -0.033 45.090 45.100 0.039 0.000 0.652 34 G HN 0.632 8.922 8.290 -0.000 0.000 0.531 35 A N -0.244 122.606 122.820 0.050 0.000 2.340 35 A HA 0.791 5.111 4.320 -0.000 0.000 0.268 35 A C 0.572 178.172 177.584 0.026 0.000 1.100 35 A CA 0.351 52.412 52.037 0.039 0.000 0.803 35 A CB 0.536 19.547 19.000 0.020 0.000 1.043 35 A HN 0.847 8.996 8.150 -0.000 0.000 0.488 36 R N 2.128 122.646 120.500 0.030 0.000 2.360 36 R HA 0.498 4.838 4.340 -0.000 0.000 0.318 36 R C -1.641 174.676 176.300 0.027 0.000 0.950 36 R CA -0.444 55.672 56.100 0.026 0.000 0.837 36 R CB 1.082 31.398 30.300 0.028 0.000 1.165 36 R HN 0.470 8.740 8.270 -0.000 0.000 0.458 37 V N 5.856 125.788 119.914 0.029 0.000 2.405 37 V HA 0.051 4.171 4.120 -0.000 0.000 0.264 37 V C 0.789 176.910 176.094 0.045 0.000 1.048 37 V CA 0.198 62.522 62.300 0.041 0.000 0.966 37 V CB 1.052 32.918 31.823 0.072 0.000 1.015 37 V HN 0.932 9.122 8.190 -0.000 0.000 0.477 38 E N 3.411 123.633 120.200 0.037 0.000 2.140 38 E HA 0.101 4.451 4.350 -0.000 0.000 0.191 38 E C 0.699 177.336 176.600 0.062 0.000 0.973 38 E CA 0.433 56.864 56.400 0.052 0.000 0.829 38 E CB 0.622 30.360 29.700 0.064 0.000 0.781 38 E HN 0.583 8.943 8.360 -0.000 0.000 0.466 39 K N 0.383 120.804 120.400 0.036 0.000 2.562 39 K HA 0.404 4.724 4.320 -0.000 0.000 0.267 39 K C -1.951 174.642 176.600 -0.011 0.000 0.938 39 K CA -0.453 55.867 56.287 0.056 0.000 0.840 39 K CB 2.487 35.081 32.500 0.156 0.000 1.390 39 K HN -0.156 8.094 8.250 -0.000 0.000 0.428 40 V N 1.073 120.997 119.914 0.017 0.000 2.841 40 V HA 0.850 4.970 4.120 -0.000 0.000 0.310 40 V C -1.172 174.922 176.094 0.000 0.000 1.090 40 V CA -0.824 61.410 62.300 -0.110 0.000 0.930 40 V CB 1.668 33.371 31.823 -0.200 0.000 1.014 40 V HN 0.922 9.112 8.190 -0.000 0.000 0.425 41 A N 4.095 126.934 122.820 0.031 0.000 2.486 41 A HA 0.897 5.218 4.320 -0.000 0.000 0.300 41 A C -1.178 176.388 177.584 -0.032 0.000 1.048 41 A CA -0.519 51.518 52.037 -0.000 0.000 0.696 41 A CB 1.394 20.360 19.000 -0.057 0.000 1.278 41 A HN 0.763 8.913 8.150 -0.000 0.000 0.405 42 I N 3.188 123.733 120.570 -0.042 0.000 2.306 42 I HA 0.157 4.327 4.170 -0.000 0.000 0.288 42 I C 0.203 176.261 176.117 -0.098 0.000 1.036 42 I CA -0.361 60.923 61.300 -0.026 0.000 1.221 42 I CB 1.182 39.212 38.000 0.050 0.000 1.385 42 I HN 0.586 8.796 8.210 -0.000 0.000 0.472 43 L N 5.362 126.508 121.223 -0.128 0.000 2.341 43 L HA 0.337 4.677 4.340 -0.000 0.000 0.214 43 L C 1.262 177.963 176.870 -0.281 0.000 1.115 43 L CA 0.795 55.531 54.840 -0.174 0.000 0.820 43 L CB -1.009 40.981 42.059 -0.116 0.000 0.944 43 L HN 0.912 9.142 8.230 -0.000 0.000 0.452 44 G N -0.687 107.790 108.800 -0.539 0.000 2.582 44 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.222 44 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.222 44 G C -0.971 173.608 174.900 -0.535 0.000 1.311 44 G CA -0.584 44.087 45.100 -0.715 0.000 0.915 44 G HN -0.004 8.286 8.290 -0.000 0.000 0.528 45 L N 1.104 122.199 121.223 -0.214 0.000 2.367 45 L HA 0.715 5.055 4.340 -0.000 0.000 0.275 45 L C 1.012 177.855 176.870 -0.045 0.000 1.129 45 L CA 0.415 55.262 54.840 0.013 0.000 0.839 45 L CB 0.572 42.701 42.059 0.117 0.000 1.133 45 L HN 0.677 8.907 8.230 -0.000 0.000 0.453 46 R N 3.306 123.816 120.500 0.016 0.000 2.808 46 R HA 0.512 4.852 4.340 -0.000 0.000 0.272 46 R C -0.914 175.404 176.300 0.030 0.000 0.995 46 R CA -1.211 54.822 56.100 -0.111 0.000 0.917 46 R CB 1.485 31.455 30.300 -0.550 0.000 1.217 46 R HN 0.310 8.580 8.270 -0.000 0.000 0.471 47 R N 2.732 123.221 120.500 -0.020 0.000 2.210 47 R HA 0.254 4.594 4.340 -0.000 0.000 0.338 47 R C -0.368 175.949 176.300 0.028 0.000 1.062 47 R CA -0.244 55.866 56.100 0.016 0.000 0.902 47 R CB -0.070 30.228 30.300 -0.003 0.000 1.050 47 R HN 0.553 8.823 8.270 -0.000 0.000 0.461 48 L N 2.923 124.180 121.223 0.056 0.000 2.483 48 L HA 0.011 4.351 4.340 -0.000 0.000 0.275 48 L C 1.848 178.701 176.870 -0.028 0.000 1.220 48 L CA 0.086 54.934 54.840 0.013 0.000 0.833 48 L CB 0.312 42.321 42.059 -0.083 0.000 1.102 48 L HN 0.640 8.870 8.230 -0.000 0.000 0.490 49 A N 2.486 125.267 122.820 -0.065 0.000 1.972 49 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 49 A C 0.381 178.038 177.584 0.121 0.000 1.169 49 A CA 1.420 53.476 52.037 0.032 0.000 0.635 49 A CB -0.412 18.644 19.000 0.093 0.000 0.810 49 A HN 0.726 8.876 8.150 -0.000 0.000 0.446 50 Y N -4.621 115.710 120.300 0.052 0.000 2.519 50 Y HA 0.677 5.226 4.550 -0.000 0.000 0.336 50 Y C -3.484 172.440 175.900 0.040 0.000 1.089 50 Y CA -3.829 54.294 58.100 0.039 0.000 1.025 50 Y CB -0.007 38.471 38.460 0.030 0.000 1.318 50 Y HN -0.174 8.106 8.280 -0.000 0.000 0.452 51 P HA 0.295 4.715 4.420 -0.000 0.000 0.267 51 P C -0.821 176.567 177.300 0.146 0.000 1.200 51 P CA 0.280 63.440 63.100 0.100 0.000 0.772 51 P CB 0.754 32.510 31.700 0.094 0.000 0.855 52 I N 1.134 121.744 120.570 0.067 0.000 2.499 52 I HA 0.462 4.632 4.170 -0.000 0.000 0.288 52 I C 0.079 176.224 176.117 0.047 0.000 1.048 52 I CA -0.923 60.424 61.300 0.077 0.000 1.062 52 I CB 1.758 39.773 38.000 0.026 0.000 1.238 52 I HN 0.489 8.699 8.210 -0.000 0.000 0.426 53 A N 4.960 127.810 122.820 0.050 0.000 2.930 53 A HA -0.244 4.076 4.320 -0.000 0.000 0.273 53 A C 1.012 178.615 177.584 0.032 0.000 1.435 53 A CA 1.148 53.205 52.037 0.033 0.000 0.780 53 A CB -1.641 17.372 19.000 0.022 0.000 1.034 53 A HN 0.897 9.047 8.150 -0.000 0.000 0.562 54 K N -1.585 118.840 120.400 0.041 0.000 3.472 54 K HA -0.186 4.134 4.320 -0.000 0.000 0.315 54 K C -0.358 176.263 176.600 0.036 0.000 1.320 54 K CA 1.683 57.992 56.287 0.038 0.000 0.962 54 K CB -1.294 31.223 32.500 0.028 0.000 1.251 54 K HN 0.934 9.184 8.250 -0.000 0.000 0.443 55 D N -0.508 119.913 120.400 0.035 0.000 2.408 55 D HA 0.202 4.842 4.640 -0.000 0.000 0.243 55 D C -1.780 174.540 176.300 0.034 0.000 1.075 55 D CA -2.018 52.002 54.000 0.033 0.000 0.832 55 D CB 1.449 42.267 40.800 0.029 0.000 1.162 55 D HN -0.130 8.240 8.370 -0.000 0.000 0.515 56 P HA -0.036 4.384 4.420 -0.000 0.000 0.242 56 P C -0.128 177.195 177.300 0.038 0.000 1.197 56 P CA 0.531 63.653 63.100 0.035 0.000 0.765 56 P CB 0.795 32.518 31.700 0.037 0.000 0.936 57 Q N -0.559 119.270 119.800 0.049 0.000 2.359 57 Q HA 0.699 5.039 4.340 -0.000 0.000 0.275 57 Q C -0.128 175.928 176.000 0.094 0.000 1.082 57 Q CA -0.886 54.965 55.803 0.079 0.000 0.849 57 Q CB 2.497 31.282 28.738 0.078 0.000 1.377 57 Q HN -0.024 8.246 8.270 -0.000 0.000 0.452 58 G N 0.195 109.094 108.800 0.166 0.000 2.720 58 G HA2 0.383 4.343 3.960 -0.000 0.000 0.295 58 G HA3 0.383 4.343 3.960 -0.000 0.000 0.295 58 G C -2.378 172.693 174.900 0.286 0.000 1.437 58 G CA -0.448 44.739 45.100 0.145 0.000 0.886 58 G HN 0.436 8.726 8.290 -0.000 0.000 0.509 59 Y N 1.102 121.451 120.300 0.082 0.000 2.367 59 Y HA 0.646 5.197 4.550 0.001 0.000 0.342 59 Y C -0.729 175.247 175.900 0.126 0.000 0.979 59 Y CA -0.942 57.246 58.100 0.148 0.000 1.161 59 Y CB 0.692 39.192 38.460 0.067 0.000 1.155 59 Y HN 0.310 8.590 8.280 -0.000 0.000 0.503 60 F N 6.269 126.081 119.950 -0.230 0.000 2.404 60 F HA 0.452 4.979 4.527 -0.000 0.000 0.345 60 F C -0.430 175.319 175.800 -0.085 0.000 1.110 60 F CA -0.617 57.320 58.000 -0.106 0.000 1.130 60 F CB 0.640 39.577 39.000 -0.105 0.000 1.129 60 F HN 0.252 8.552 8.300 -0.000 0.000 0.500 61 L N 2.554 123.870 121.223 0.154 0.000 2.354 61 L HA 0.489 4.829 4.340 -0.000 0.000 0.269 61 L C -1.351 175.631 176.870 0.187 0.000 1.005 61 L CA -0.881 54.028 54.840 0.115 0.000 0.819 61 L CB 2.391 44.525 42.059 0.125 0.000 1.311 61 L HN 0.732 8.962 8.230 -0.000 0.000 0.423 62 W N 2.796 123.990 121.300 -0.177 0.000 2.883 62 W HA 0.606 5.266 4.660 -0.000 0.000 0.335 62 W C -1.891 174.469 176.519 -0.265 0.000 1.083 62 W CA -0.483 56.809 57.345 -0.088 0.000 1.233 62 W CB 1.344 30.767 29.460 -0.062 0.000 1.412 62 W HN 0.206 8.386 8.180 -0.000 0.000 0.490 63 Y N 3.354 123.200 120.300 -0.757 0.000 2.492 63 Y HA 0.349 4.899 4.550 -0.000 0.000 0.346 63 Y C -0.347 174.846 175.900 -1.178 0.000 0.997 63 Y CA -1.180 56.450 58.100 -0.783 0.000 1.025 63 Y CB 2.344 40.595 38.460 -0.348 0.000 1.263 63 Y HN 0.443 8.723 8.280 -0.000 0.000 0.454 64 Q N 3.116 122.435 119.800 -0.802 0.000 2.322 64 Q HA 0.774 5.114 4.340 -0.000 0.000 0.265 64 Q C -1.556 174.359 176.000 -0.141 0.000 0.985 64 Q CA -0.836 54.688 55.803 -0.466 0.000 0.849 64 Q CB 1.669 30.262 28.738 -0.242 0.000 1.274 64 Q HN 0.692 8.962 8.270 -0.000 0.000 0.449 65 V N 0.211 120.098 119.914 -0.045 0.000 3.159 65 V HA 0.681 4.801 4.120 -0.000 0.000 0.308 65 V C -1.434 174.698 176.094 0.062 0.000 1.190 65 V CA -0.970 61.341 62.300 0.018 0.000 1.037 65 V CB 2.034 33.865 31.823 0.014 0.000 1.060 65 V HN 0.912 9.102 8.190 -0.000 0.000 0.437 66 E N 3.135 123.371 120.200 0.059 0.000 2.191 66 E HA 0.794 5.144 4.350 -0.000 0.000 0.263 66 E C -0.838 175.814 176.600 0.087 0.000 0.881 66 E CA -0.768 55.666 56.400 0.056 0.000 0.757 66 E CB 1.739 31.455 29.700 0.026 0.000 1.147 66 E HN 0.981 9.341 8.360 -0.000 0.000 0.414 67 M N 1.545 121.230 119.600 0.142 0.000 2.773 67 M HA 0.588 5.068 4.480 -0.000 0.000 0.270 67 M C -2.903 173.492 176.300 0.158 0.000 1.238 67 M CA -2.322 53.057 55.300 0.131 0.000 0.832 67 M CB 1.994 34.664 32.600 0.117 0.000 1.672 67 M HN 0.054 8.344 8.290 -0.000 0.000 0.480 68 P HA 0.114 4.534 4.420 -0.000 0.000 0.271 68 P C -0.137 177.238 177.300 0.125 0.000 1.226 68 P CA 0.079 63.239 63.100 0.101 0.000 0.765 68 P CB 0.515 32.257 31.700 0.068 0.000 0.835 69 E N 2.458 122.751 120.200 0.154 0.000 2.160 69 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 69 E C 0.324 176.958 176.600 0.056 0.000 0.991 69 E CA 1.281 57.781 56.400 0.166 0.000 0.810 69 E CB -0.528 29.283 29.700 0.185 0.000 0.742 69 E HN 0.363 8.723 8.360 -0.000 0.000 0.466 70 D N 0.680 121.111 120.400 0.050 0.000 2.378 70 D HA -0.060 4.580 4.640 -0.000 0.000 0.222 70 D C 1.439 177.753 176.300 0.024 0.000 0.980 70 D CA 0.566 54.584 54.000 0.030 0.000 0.907 70 D CB 0.033 40.853 40.800 0.034 0.000 0.899 70 D HN 0.336 8.706 8.370 -0.000 0.000 0.527 71 R N -0.171 120.344 120.500 0.026 0.000 2.404 71 R HA 0.127 4.467 4.340 -0.000 0.000 0.237 71 R C 2.061 178.313 176.300 -0.080 0.000 0.907 71 R CA 0.039 56.169 56.100 0.051 0.000 1.063 71 R CB 0.428 30.816 30.300 0.147 0.000 1.134 71 R HN 0.035 8.305 8.270 -0.000 0.000 0.529 72 V N 2.198 122.023 119.914 -0.147 0.000 2.287 72 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 72 V C 2.250 178.180 176.094 -0.274 0.000 1.053 72 V CA 2.078 64.206 62.300 -0.286 0.000 1.027 72 V CB -0.743 30.819 31.823 -0.435 0.000 0.646 72 V HN 0.461 8.651 8.190 -0.000 0.000 0.447 73 N N 0.051 118.637 118.700 -0.189 0.000 2.043 73 N HA -0.238 4.502 4.740 -0.000 0.000 0.193 73 N C 1.581 176.978 175.510 -0.187 0.000 1.037 73 N CA 1.778 54.733 53.050 -0.158 0.000 0.851 73 N CB -0.104 38.327 38.487 -0.093 0.000 1.027 73 N HN 0.497 8.877 8.380 -0.000 0.000 0.422 74 D N 0.994 121.287 120.400 -0.178 0.000 2.149 74 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 74 D C 2.034 178.038 176.300 -0.494 0.000 0.990 74 D CA 0.571 54.458 54.000 -0.189 0.000 0.839 74 D CB -0.313 40.495 40.800 0.015 0.000 0.948 74 D HN 0.302 8.672 8.370 -0.000 0.000 0.460 75 L N 1.150 121.888 121.223 -0.809 0.000 2.017 75 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 75 L C 2.186 178.760 176.870 -0.494 0.000 1.073 75 L CA 1.920 56.145 54.840 -1.024 0.000 0.745 75 L CB -0.843 40.724 42.059 -0.819 0.000 0.894 75 L HN -0.040 8.190 8.230 -0.000 0.000 0.432 76 A N -0.336 122.275 122.820 -0.349 0.000 1.933 76 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 76 A C 2.429 179.908 177.584 -0.174 0.000 1.175 76 A CA 1.770 53.670 52.037 -0.228 0.000 0.628 76 A CB -0.557 18.332 19.000 -0.186 0.000 0.814 76 A HN 0.536 8.686 8.150 -0.000 0.000 0.444 77 R N -0.794 119.604 120.500 -0.171 0.000 2.070 77 R HA -0.160 4.180 4.340 -0.000 0.000 0.233 77 R C 2.363 178.606 176.300 -0.096 0.000 1.137 77 R CA 1.602 57.636 56.100 -0.109 0.000 0.945 77 R CB -0.369 29.880 30.300 -0.085 0.000 0.845 77 R HN 0.791 9.061 8.270 -0.000 0.000 0.430 78 E N 0.994 121.122 120.200 -0.121 0.000 2.058 78 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 78 E C 2.036 178.596 176.600 -0.068 0.000 0.997 78 E CA 1.146 57.506 56.400 -0.066 0.000 0.801 78 E CB -0.024 29.658 29.700 -0.030 0.000 0.746 78 E HN 0.261 8.621 8.360 -0.000 0.000 0.450 79 L N 0.168 121.325 121.223 -0.110 0.000 2.046 79 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 79 L C 2.766 179.596 176.870 -0.065 0.000 1.077 79 L CA 1.242 56.028 54.840 -0.090 0.000 0.747 79 L CB -0.462 41.522 42.059 -0.124 0.000 0.896 79 L HN 0.113 8.343 8.230 -0.000 0.000 0.432 80 R N -0.183 120.276 120.500 -0.068 0.000 2.152 80 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 80 R C 2.077 178.358 176.300 -0.032 0.000 1.117 80 R CA 0.885 56.957 56.100 -0.047 0.000 0.981 80 R CB -0.162 30.111 30.300 -0.045 0.000 0.870 80 R HN 0.285 8.555 8.270 -0.000 0.000 0.451 81 I N 1.113 121.664 120.570 -0.032 0.000 2.676 81 I HA -0.112 4.058 4.170 -0.000 0.000 0.259 81 I C 0.781 176.889 176.117 -0.015 0.000 1.194 81 I CA 0.749 62.037 61.300 -0.020 0.000 1.473 81 I CB -0.604 37.386 38.000 -0.017 0.000 1.096 81 I HN 0.072 8.282 8.210 -0.000 0.000 0.443 82 R N 1.708 122.197 120.500 -0.018 0.000 2.640 82 R HA -0.065 4.275 4.340 -0.000 0.000 0.270 82 R C 1.062 177.355 176.300 -0.011 0.000 1.024 82 R CA -0.159 55.933 56.100 -0.013 0.000 1.085 82 R CB 0.601 30.892 30.300 -0.014 0.000 0.963 82 R HN 0.188 8.458 8.270 -0.000 0.000 0.426 83 D N 1.796 122.192 120.400 -0.007 0.000 2.104 83 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 83 D C 0.880 177.176 176.300 -0.007 0.000 0.994 83 D CA 1.458 55.455 54.000 -0.006 0.000 0.830 83 D CB 0.041 40.838 40.800 -0.005 0.000 0.959 83 D HN 0.487 8.857 8.370 -0.000 0.000 0.452 84 N N 0.376 119.072 118.700 -0.007 0.000 2.515 84 N HA -0.025 4.715 4.740 -0.000 0.000 0.185 84 N C 0.086 175.590 175.510 -0.010 0.000 1.109 84 N CA 0.083 53.128 53.050 -0.008 0.000 0.903 84 N CB 0.777 39.260 38.487 -0.007 0.000 0.969 84 N HN 0.034 8.414 8.380 -0.000 0.000 0.450 85 V N 2.355 122.260 119.914 -0.014 0.000 2.406 85 V HA 0.176 4.296 4.120 -0.000 0.000 0.272 85 V C 1.285 177.360 176.094 -0.032 0.000 1.043 85 V CA -0.300 61.985 62.300 -0.025 0.000 0.915 85 V CB 1.791 33.597 31.823 -0.029 0.000 0.988 85 V HN 0.047 8.237 8.190 -0.000 0.000 0.466 86 R N 3.180 123.650 120.500 -0.051 0.000 2.175 86 R HA 0.303 4.643 4.340 -0.000 0.000 0.202 86 R C 0.823 177.089 176.300 -0.057 0.000 1.018 86 R CA 0.345 56.414 56.100 -0.050 0.000 1.029 86 R CB 0.306 30.565 30.300 -0.069 0.000 0.959 86 R HN 0.575 8.845 8.270 -0.000 0.000 0.480 87 R N 0.032 120.477 120.500 -0.091 0.000 2.594 87 R HA 0.371 4.711 4.340 -0.000 0.000 0.265 87 R C -1.811 174.440 176.300 -0.082 0.000 1.070 87 R CA -0.358 55.695 56.100 -0.079 0.000 0.909 87 R CB 2.132 32.362 30.300 -0.117 0.000 1.243 87 R HN -0.170 8.100 8.270 -0.000 0.000 0.455 88 V N 4.680 124.565 119.914 -0.049 0.000 2.588 88 V HA 0.592 4.712 4.120 -0.000 0.000 0.304 88 V C -0.489 175.588 176.094 -0.027 0.000 1.042 88 V CA -0.655 61.615 62.300 -0.049 0.000 0.877 88 V CB 1.888 33.671 31.823 -0.065 0.000 0.996 88 V HN 0.803 8.993 8.190 -0.000 0.000 0.425 89 M N 5.334 124.926 119.600 -0.012 0.000 2.164 89 M HA 0.542 5.022 4.480 -0.000 0.000 0.260 89 M C -1.972 174.337 176.300 0.015 0.000 0.974 89 M CA -0.311 54.997 55.300 0.014 0.000 1.020 89 M CB 1.695 34.329 32.600 0.056 0.000 1.903 89 M HN 0.431 8.721 8.290 -0.000 0.000 0.469 90 V N 5.554 125.455 119.914 -0.022 0.000 2.347 90 V HA 0.656 4.776 4.120 -0.000 0.000 0.280 90 V C -0.333 175.783 176.094 0.038 0.000 1.021 90 V CA -0.682 61.595 62.300 -0.038 0.000 0.847 90 V CB 1.341 33.050 31.823 -0.189 0.000 0.990 90 V HN 0.643 8.833 8.190 -0.000 0.000 0.444 91 V N 2.051 122.048 119.914 0.139 0.000 2.864 91 V HA 0.738 4.858 4.120 -0.000 0.000 0.314 91 V C -0.339 175.934 176.094 0.297 0.000 1.073 91 V CA -1.501 60.915 62.300 0.193 0.000 0.956 91 V CB 1.913 33.828 31.823 0.154 0.000 1.023 91 V HN 0.691 8.881 8.190 -0.000 0.000 0.435 92 K N 2.567 123.114 120.400 0.246 0.000 2.416 92 K HA 0.278 4.598 4.320 -0.000 0.000 0.283 92 K C 0.378 177.016 176.600 0.064 0.000 1.037 92 K CA 0.857 57.208 56.287 0.108 0.000 0.995 92 K CB 0.511 33.043 32.500 0.053 0.000 0.938 92 K HN 1.111 9.361 8.250 -0.000 0.000 0.475 93 S N 3.422 119.128 115.700 0.010 0.000 2.558 93 S HA -0.016 4.454 4.470 -0.000 0.000 0.288 93 S C 0.523 175.143 174.600 0.033 0.000 1.318 93 S CA 0.212 58.447 58.200 0.058 0.000 1.056 93 S CB 0.536 63.761 63.200 0.043 0.000 0.853 93 S HN 0.777 9.087 8.310 -0.000 0.000 0.505 94 Q N 2.366 122.198 119.800 0.053 0.000 2.548 94 Q HA 0.228 4.568 4.340 -0.000 0.000 0.230 94 Q C -0.221 175.780 176.000 0.001 0.000 0.899 94 Q CA 0.378 56.194 55.803 0.022 0.000 0.936 94 Q CB 0.433 29.187 28.738 0.028 0.000 1.114 94 Q HN 0.755 9.025 8.270 -0.000 0.000 0.606 95 E N 2.154 122.351 120.200 -0.005 0.000 2.914 95 E HA 0.235 4.585 4.350 -0.000 0.000 0.246 95 E C -2.542 174.009 176.600 -0.081 0.000 1.146 95 E CA -1.449 54.914 56.400 -0.061 0.000 0.803 95 E CB 1.420 31.057 29.700 -0.105 0.000 1.409 95 E HN 0.157 8.517 8.360 -0.000 0.000 0.392 96 P HA 0.037 4.457 4.420 -0.000 0.000 0.268 96 P C -0.428 176.888 177.300 0.027 0.000 1.205 96 P CA 0.002 63.151 63.100 0.082 0.000 0.771 96 P CB 0.559 32.310 31.700 0.086 0.000 0.858 97 F N 1.295 121.339 119.950 0.156 0.000 2.506 97 F HA 0.147 4.674 4.527 0.000 0.000 0.351 97 F C 1.283 177.140 175.800 0.095 0.000 1.136 97 F CA 0.179 58.257 58.000 0.129 0.000 1.298 97 F CB 0.261 39.384 39.000 0.205 0.000 1.145 97 F HN 0.102 8.402 8.300 -0.000 0.000 0.593 98 L N 0.000 121.351 121.223 0.213 0.000 2.949 98 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 98 L CA 0.000 54.922 54.840 0.136 0.000 0.813 98 L CB 0.000 42.101 42.059 0.070 0.000 0.961 98 L HN 0.000 8.230 8.230 -0.000 0.000 0.502