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 1ggw_5_A DATA FIRST_RESID 2 DATA SEQUENCE STDDSPYKQA FSLFDRHGTG RIPKTSIGDL LRACGQNPTL AEITEIESTL DATA SEQUENCE PAEVDMEQFL QVLNRPNGFD MPGDPEEFVK GFQVFDKDAT GMIGVGELRY DATA SEQUENCE VLTSLGEKLS NEEMDELLKG VPVKDGMVNY HDFVQMILAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 4.562 4.470 0.154 0.000 0.327 2 S C 0.000 174.635 174.600 0.058 0.000 1.055 2 S CA 0.000 58.263 58.200 0.105 0.000 1.107 2 S CB 0.000 63.261 63.200 0.102 0.000 0.593 3 T N 2.680 117.262 114.554 0.046 0.000 3.584 3 T HA 0.207 4.568 4.350 0.018 0.000 0.259 3 T C -1.216 173.491 174.700 0.011 0.000 1.009 3 T CA 0.209 62.319 62.100 0.016 0.000 1.103 3 T CB 0.203 69.068 68.868 -0.006 0.000 1.099 3 T HN 0.591 9.056 8.240 0.061 -0.188 0.539 4 D N 0.334 120.752 120.400 0.031 0.000 2.718 4 D HA -0.295 4.374 4.640 0.047 0.000 0.242 4 D C -1.443 174.866 176.300 0.014 0.000 1.123 4 D CA 0.705 54.722 54.000 0.030 0.000 0.690 4 D CB -0.016 40.794 40.800 0.016 0.000 1.059 4 D HN -0.202 8.195 8.370 0.044 0.000 0.429 5 D N -0.947 119.473 120.400 0.033 0.000 2.426 5 D HA -0.214 4.347 4.640 -0.130 0.000 0.261 5 D C 0.949 177.214 176.300 -0.058 0.000 1.245 5 D CA 1.150 55.122 54.000 -0.046 0.000 0.917 5 D CB 0.283 41.126 40.800 0.072 0.000 1.123 5 D HN -0.008 8.411 8.370 0.081 0.000 0.508 6 S N 4.442 120.069 115.700 -0.121 0.000 2.355 6 S HA -0.128 4.335 4.470 -0.013 0.000 0.222 6 S C -0.025 174.529 174.600 -0.076 0.000 1.031 6 S CA 4.850 63.008 58.200 -0.071 0.000 0.993 6 S CB -0.700 62.456 63.200 -0.073 0.000 0.859 6 S HN 0.532 8.747 8.310 -0.159 0.000 0.453 7 P HA 0.034 4.437 4.420 -0.028 0.000 0.235 7 P C -0.770 176.569 177.300 0.065 0.000 1.177 7 P CA 1.499 64.507 63.100 -0.154 0.000 0.785 7 P CB -0.034 31.481 31.700 -0.308 0.000 0.885 8 Y N -4.284 116.096 120.300 0.133 0.000 2.583 8 Y HA 0.117 4.758 4.550 0.153 0.000 0.270 8 Y C 2.153 178.202 175.900 0.250 0.000 1.113 8 Y CA -0.913 57.323 58.100 0.226 0.000 1.307 8 Y CB -0.193 38.495 38.460 0.380 0.000 1.369 8 Y HN -0.612 7.412 8.280 -0.185 0.145 0.506 9 K N 0.427 121.049 120.400 0.370 0.000 1.980 9 K HA -0.320 4.182 4.320 0.304 0.000 0.208 9 K C 2.101 178.847 176.600 0.242 0.000 1.043 9 K CA 3.130 59.582 56.287 0.275 0.000 0.938 9 K CB -0.031 32.578 32.500 0.181 0.000 0.724 9 K HN -0.332 8.016 8.250 0.316 0.091 0.438 10 Q N -1.423 118.475 119.800 0.163 0.000 2.061 10 Q HA -0.289 4.138 4.340 0.144 0.000 0.204 10 Q C 2.332 178.436 176.000 0.172 0.000 0.984 10 Q CA 3.000 58.887 55.803 0.140 0.000 0.846 10 Q CB -0.355 28.431 28.738 0.079 0.000 0.902 10 Q HN 0.088 8.325 8.270 0.124 0.107 0.421 11 A N -1.176 121.743 122.820 0.165 0.000 1.940 11 A HA -0.321 4.125 4.320 0.211 0.000 0.219 11 A C 1.389 179.101 177.584 0.213 0.000 1.176 11 A CA 2.975 55.124 52.037 0.186 0.000 0.631 11 A CB -0.800 18.272 19.000 0.120 0.000 0.814 11 A HN -0.173 8.059 8.150 0.137 0.000 0.446 12 F N -0.603 119.354 119.950 0.011 0.000 2.126 12 F HA -0.425 3.982 4.527 -0.199 0.000 0.299 12 F C 2.131 177.980 175.800 0.081 0.000 1.096 12 F CA 3.089 61.054 58.000 -0.058 0.000 1.255 12 F CB -0.002 38.946 39.000 -0.086 0.000 0.997 12 F HN -0.583 7.805 8.300 0.303 0.094 0.479 13 S N 0.147 116.055 115.700 0.346 0.000 2.382 13 S HA -0.367 4.248 4.470 0.242 0.000 0.228 13 S C 2.169 176.832 174.600 0.106 0.000 1.027 13 S CA 3.571 61.906 58.200 0.226 0.000 0.991 13 S CB 0.051 63.381 63.200 0.218 0.000 0.823 13 S HN -0.584 7.967 8.310 0.400 0.000 0.469 14 L N -0.843 120.469 121.223 0.148 0.000 2.131 14 L HA -0.253 4.100 4.340 0.022 0.000 0.210 14 L C 0.546 177.408 176.870 -0.015 0.000 1.092 14 L CA 2.162 57.051 54.840 0.082 0.000 0.759 14 L CB -0.074 42.062 42.059 0.128 0.000 0.903 14 L HN -0.743 7.493 8.230 0.199 0.114 0.435 15 F N -5.573 114.278 119.950 -0.166 0.000 2.663 15 F HA 0.013 4.448 4.527 -0.153 0.000 0.299 15 F C -0.481 175.162 175.800 -0.262 0.000 1.143 15 F CA -0.509 57.363 58.000 -0.213 0.000 1.387 15 F CB -0.201 38.645 39.000 -0.257 0.000 1.019 15 F HN -0.958 7.450 8.300 0.375 0.118 0.523 16 D N 1.051 121.400 120.400 -0.085 0.000 2.499 16 D HA 0.187 4.752 4.640 -0.126 0.000 0.225 16 D C -0.311 175.952 176.300 -0.062 0.000 1.124 16 D CA -0.480 53.465 54.000 -0.091 0.000 0.938 16 D CB -0.028 40.748 40.800 -0.040 0.000 1.014 16 D HN -0.536 7.615 8.370 -0.047 0.191 0.517 17 R N 4.096 124.526 120.500 -0.116 0.000 2.148 17 R HA -0.168 4.106 4.340 -0.110 0.000 0.227 17 R C 1.271 177.515 176.300 -0.094 0.000 1.103 17 R CA 1.862 57.875 56.100 -0.145 0.000 0.983 17 R CB 0.011 30.171 30.300 -0.234 0.000 0.874 17 R HN 0.285 8.471 8.270 -0.140 0.000 0.451 18 H N -4.620 114.443 119.070 -0.012 0.000 2.497 18 H HA 0.078 4.634 4.556 0.000 0.000 0.282 18 H C 0.349 175.686 175.328 0.014 0.000 1.003 18 H CA -0.166 55.884 56.048 0.003 0.000 1.307 18 H CB 0.619 30.387 29.762 0.010 0.000 1.437 18 H HN -0.123 8.110 8.280 -0.037 0.025 0.544 19 G N -0.595 108.287 108.800 0.138 0.000 2.198 19 G HA2 -0.351 3.665 3.960 0.093 0.000 0.257 19 G HA3 -0.351 3.660 3.960 0.085 0.000 0.257 19 G C 0.470 175.436 174.900 0.110 0.000 1.042 19 G CA 0.620 45.782 45.100 0.103 0.000 0.791 19 G HN -0.081 8.300 8.290 0.111 -0.024 0.502 20 T N -2.471 112.162 114.554 0.131 0.000 3.034 20 T HA 0.054 4.454 4.350 0.083 0.000 0.248 20 T C 1.141 175.925 174.700 0.139 0.000 1.040 20 T CA -0.624 61.541 62.100 0.108 0.000 1.107 20 T CB 1.229 70.147 68.868 0.082 0.000 0.932 20 T HN -0.386 8.100 8.240 0.158 -0.152 0.474 21 G N 1.825 110.746 108.800 0.202 0.000 2.227 21 G HA2 -0.268 3.930 3.960 0.397 0.000 0.168 21 G HA3 -0.268 3.826 3.960 0.223 0.000 0.168 21 G C -2.059 173.102 174.900 0.436 0.000 1.006 21 G CA -0.248 45.037 45.100 0.307 0.000 0.684 21 G HN -0.440 8.228 8.290 0.192 -0.263 0.489 22 R N -1.111 119.569 120.500 0.300 0.000 2.832 22 R HA 0.384 5.010 4.340 0.476 0.000 0.271 22 R C -1.976 174.407 176.300 0.139 0.000 0.996 22 R CA -1.604 54.672 56.100 0.294 0.000 0.977 22 R CB 2.715 33.130 30.300 0.192 0.000 1.168 22 R HN -0.885 7.515 8.270 0.218 0.000 0.482 23 I N -5.255 115.374 120.570 0.098 0.000 2.619 23 I HA 0.572 4.717 4.170 -0.042 0.000 0.292 23 I C -2.802 173.329 176.117 0.023 0.000 1.100 23 I CA -3.660 57.616 61.300 -0.040 0.000 1.043 23 I CB 2.629 40.469 38.000 -0.266 0.000 1.239 23 I HN -0.183 8.036 8.210 0.204 0.113 0.420 24 P HA 0.517 5.101 4.420 0.042 -0.139 0.281 24 P C 1.047 178.354 177.300 0.011 0.000 1.281 24 P CA -1.595 61.520 63.100 0.025 0.000 0.811 24 P CB 1.811 33.525 31.700 0.023 0.000 1.154 25 K N -1.845 118.566 120.400 0.018 0.000 2.127 25 K HA -0.501 3.827 4.320 0.014 0.000 0.208 25 K C 1.660 178.264 176.600 0.006 0.000 1.047 25 K CA 4.355 60.649 56.287 0.013 0.000 0.927 25 K CB -1.722 30.787 32.500 0.015 0.000 0.716 25 K HN 0.124 8.447 8.250 0.024 -0.059 0.450 26 T N -4.408 110.149 114.554 0.006 0.000 2.746 26 T HA -0.298 4.059 4.350 0.011 0.000 0.267 26 T C 1.909 176.623 174.700 0.023 0.000 1.039 26 T CA 3.953 66.058 62.100 0.009 0.000 1.142 26 T CB -0.834 68.033 68.868 -0.001 0.000 0.866 26 T HN -0.103 8.125 8.240 0.006 0.016 0.444 27 S N 2.150 117.859 115.700 0.015 0.000 2.345 27 S HA -0.166 4.509 4.470 0.154 -0.113 0.220 27 S C 1.983 176.571 174.600 -0.021 0.000 1.031 27 S CA 2.352 60.582 58.200 0.050 0.000 0.996 27 S CB -0.263 62.928 63.200 -0.016 0.000 0.882 27 S HN -0.554 7.666 8.310 -0.002 0.089 0.445 28 I N -0.727 119.801 120.570 -0.069 0.000 2.248 28 I HA -0.424 3.626 4.170 -0.199 0.000 0.248 28 I C 2.050 178.117 176.117 -0.082 0.000 1.107 28 I CA 1.735 62.971 61.300 -0.106 0.000 1.373 28 I CB -2.036 35.940 38.000 -0.040 0.000 1.055 28 I HN -0.172 8.011 8.210 -0.044 0.000 0.418 29 G N 0.714 109.498 108.800 -0.027 0.000 2.639 29 G HA2 -0.459 3.496 3.960 -0.009 0.000 0.216 29 G HA3 -0.459 3.507 3.960 0.010 0.000 0.216 29 G C 0.763 175.661 174.900 -0.004 0.000 1.267 29 G CA 2.580 47.676 45.100 -0.007 0.000 0.801 29 G HN 0.158 8.426 8.290 -0.012 0.015 0.592 30 D N 1.077 121.505 120.400 0.048 0.000 2.218 30 D HA -0.308 4.378 4.640 0.077 0.000 0.204 30 D C 2.206 178.519 176.300 0.021 0.000 0.976 30 D CA 2.386 56.452 54.000 0.110 0.000 0.853 30 D CB -0.453 40.488 40.800 0.234 0.000 0.939 30 D HN -0.757 7.654 8.370 0.068 0.000 0.481 31 L N 0.172 121.244 121.223 -0.251 0.000 1.994 31 L HA -0.269 3.211 4.340 -1.433 0.000 0.208 31 L C 1.708 178.355 176.870 -0.373 0.000 1.071 31 L CA 2.988 57.349 54.840 -0.797 0.000 0.745 31 L CB -0.112 41.395 42.059 -0.919 0.000 0.892 31 L HN -0.231 7.811 8.230 -0.147 0.100 0.431 32 L N -3.065 118.036 121.223 -0.204 0.000 2.191 32 L HA -0.420 3.864 4.340 -0.094 0.000 0.212 32 L C 2.403 179.251 176.870 -0.037 0.000 1.103 32 L CA 2.839 57.623 54.840 -0.093 0.000 0.769 32 L CB -0.764 41.266 42.059 -0.048 0.000 0.908 32 L HN 0.385 8.392 8.230 -0.187 0.111 0.438 33 R N -0.453 120.031 120.500 -0.026 0.000 2.105 33 R HA -0.352 4.032 4.340 0.025 -0.029 0.239 33 R C 1.853 178.172 176.300 0.032 0.000 1.135 33 R CA 3.182 59.293 56.100 0.017 0.000 0.967 33 R CB -0.654 29.668 30.300 0.037 0.000 0.861 33 R HN -0.452 7.664 8.270 -0.044 0.127 0.442 34 A N -1.953 120.878 122.820 0.018 0.000 2.019 34 A HA -0.175 4.183 4.320 0.064 0.000 0.219 34 A C 0.673 178.299 177.584 0.070 0.000 1.164 34 A CA 1.906 53.971 52.037 0.048 0.000 0.644 34 A CB -0.426 18.598 19.000 0.040 0.000 0.805 34 A HN -0.310 7.811 8.150 -0.026 0.013 0.449 35 C N -2.541 116.800 119.300 0.068 0.000 2.422 35 C HA 0.111 4.656 4.460 0.142 0.000 0.301 35 C C -0.275 174.768 174.990 0.088 0.000 1.444 35 C CA -0.585 58.502 59.018 0.115 0.000 1.771 35 C CB -0.704 27.128 27.740 0.154 0.000 2.834 35 C HN -0.404 7.695 8.230 0.028 0.148 0.545 36 G N 0.870 109.715 108.800 0.075 0.000 1.884 36 G HA2 -0.006 4.008 3.960 0.091 0.000 0.053 36 G HA3 -0.006 3.998 3.960 0.073 0.000 0.053 36 G C -1.960 172.977 174.900 0.062 0.000 0.780 36 G CA 0.006 45.152 45.100 0.076 0.000 1.118 36 G HN -0.512 7.749 8.290 0.070 0.071 0.344 37 Q N 0.605 120.434 119.800 0.049 0.000 2.587 37 Q HA 0.204 4.571 4.340 0.045 0.000 0.293 37 Q C -2.244 173.772 176.000 0.027 0.000 1.083 37 Q CA -0.987 54.840 55.803 0.041 0.000 0.792 37 Q CB 3.406 32.170 28.738 0.042 0.000 1.484 37 Q HN 0.030 8.327 8.270 0.045 0.000 0.446 38 N N 0.400 119.115 118.700 0.026 0.000 2.518 38 N HA 0.294 5.043 4.740 0.014 0.000 0.254 38 N C -1.706 173.815 175.510 0.018 0.000 0.979 38 N CA -2.547 50.515 53.050 0.020 0.000 0.930 38 N CB 1.117 39.620 38.487 0.027 0.000 1.152 38 N HN 0.176 8.574 8.380 0.030 0.000 0.505 39 P HA 0.160 4.587 4.420 0.011 0.000 0.323 39 P C -1.284 176.022 177.300 0.010 0.000 1.309 39 P CA -0.582 62.524 63.100 0.010 0.000 0.739 39 P CB 0.513 32.218 31.700 0.007 0.000 1.454 40 T N -4.458 110.101 114.554 0.008 0.000 2.881 40 T HA 0.079 4.434 4.350 0.009 0.000 0.278 40 T C 1.295 175.999 174.700 0.007 0.000 0.982 40 T CA -1.860 60.244 62.100 0.007 0.000 0.989 40 T CB 0.794 69.665 68.868 0.006 0.000 1.058 40 T HN -0.360 7.884 8.240 0.006 0.000 0.529 41 L N 0.552 121.779 121.223 0.007 0.000 2.127 41 L HA -0.353 3.992 4.340 0.008 0.000 0.211 41 L C 2.076 178.950 176.870 0.007 0.000 1.089 41 L CA 3.762 58.607 54.840 0.008 0.000 0.757 41 L CB -1.569 40.494 42.059 0.007 0.000 0.899 41 L HN 0.254 8.489 8.230 0.007 0.000 0.434 42 A N -2.323 120.500 122.820 0.006 0.000 1.940 42 A HA -0.250 4.073 4.320 0.006 0.000 0.219 42 A C 2.564 180.151 177.584 0.005 0.000 1.176 42 A CA 3.241 55.281 52.037 0.005 0.000 0.631 42 A CB -1.005 17.997 19.000 0.003 0.000 0.814 42 A HN 0.277 8.412 8.150 0.005 0.018 0.446 43 E N -0.521 119.682 120.200 0.005 0.000 2.017 43 E HA -0.249 4.244 4.350 0.003 -0.142 0.193 43 E C 2.471 179.076 176.600 0.008 0.000 0.997 43 E CA 2.781 59.184 56.400 0.005 0.000 0.804 43 E CB -0.035 29.667 29.700 0.004 0.000 0.757 43 E HN -0.635 7.613 8.360 0.005 0.115 0.448 44 I N -3.517 117.058 120.570 0.009 0.000 2.163 44 I HA -0.398 3.781 4.170 0.015 0.000 0.243 44 I C 2.381 178.508 176.117 0.017 0.000 1.085 44 I CA 3.410 64.718 61.300 0.013 0.000 1.347 44 I CB -1.587 36.419 38.000 0.010 0.000 1.044 44 I HN -0.573 7.641 8.210 0.008 0.000 0.408 45 T N 2.545 117.108 114.554 0.014 0.000 2.759 45 T HA -0.343 4.018 4.350 0.019 0.000 0.269 45 T C 2.287 176.996 174.700 0.014 0.000 1.042 45 T CA 4.744 66.853 62.100 0.015 0.000 1.140 45 T CB -0.886 67.989 68.868 0.012 0.000 0.864 45 T HN 0.215 8.462 8.240 0.012 0.000 0.455 46 E N 0.925 121.131 120.200 0.010 0.000 2.085 46 E HA -0.292 4.062 4.350 0.007 0.000 0.194 46 E C 2.232 178.837 176.600 0.010 0.000 0.994 46 E CA 2.731 59.136 56.400 0.008 0.000 0.801 46 E CB -0.250 29.452 29.700 0.004 0.000 0.743 46 E HN -0.432 7.740 8.360 0.009 0.193 0.453 47 I N -0.482 120.096 120.570 0.014 0.000 2.142 47 I HA -0.414 3.764 4.170 0.012 0.000 0.240 47 I C 2.017 178.148 176.117 0.023 0.000 1.078 47 I CA 4.018 65.329 61.300 0.018 0.000 1.343 47 I CB 0.354 38.371 38.000 0.027 0.000 1.046 47 I HN -0.494 7.626 8.210 0.014 0.098 0.405 48 E N -1.321 118.896 120.200 0.028 0.000 2.267 48 E HA -0.347 4.027 4.350 0.039 0.000 0.197 48 E C 1.353 177.967 176.600 0.022 0.000 0.998 48 E CA 2.519 58.937 56.400 0.031 0.000 0.830 48 E CB -0.538 29.182 29.700 0.033 0.000 0.751 48 E HN -0.448 7.929 8.360 0.027 0.000 0.491 49 S N -3.255 112.454 115.700 0.016 0.000 2.537 49 S HA -0.146 4.331 4.470 0.012 0.000 0.240 49 S C 0.859 175.464 174.600 0.008 0.000 0.981 49 S CA 2.364 60.570 58.200 0.011 0.000 0.948 49 S CB 0.146 63.350 63.200 0.007 0.000 0.759 49 S HN -0.436 7.717 8.310 0.015 0.166 0.531 50 T N -0.936 113.623 114.554 0.008 0.000 3.098 50 T HA 0.125 4.476 4.350 0.002 0.000 0.246 50 T C 0.532 175.235 174.700 0.005 0.000 0.983 50 T CA 0.559 62.661 62.100 0.003 0.000 1.094 50 T CB 1.089 69.957 68.868 -0.001 0.000 1.035 50 T HN -0.284 7.783 8.240 0.012 0.180 0.456 51 L N 2.659 123.889 121.223 0.011 0.000 2.421 51 L HA 0.363 4.706 4.340 0.006 0.000 0.263 51 L C -1.956 174.928 176.870 0.023 0.000 1.122 51 L CA -3.685 51.164 54.840 0.015 0.000 0.804 51 L CB -2.408 39.665 42.059 0.023 0.000 1.150 51 L HN -0.772 7.467 8.230 0.015 0.000 0.457 52 P HA -0.125 4.308 4.420 0.022 0.000 0.266 52 P C -0.495 176.829 177.300 0.039 0.000 1.180 52 P CA 0.392 63.509 63.100 0.029 0.000 0.765 52 P CB 0.743 32.461 31.700 0.030 0.000 0.806 53 A N 1.937 124.778 122.820 0.035 0.000 1.893 53 A HA -0.407 3.933 4.320 0.034 0.000 0.222 53 A C 0.668 178.284 177.584 0.054 0.000 1.309 53 A CA 2.324 54.385 52.037 0.039 0.000 0.681 53 A CB 0.107 19.127 19.000 0.034 0.000 0.842 53 A HN 0.093 8.260 8.150 0.028 0.000 0.468 54 E N -1.729 118.510 120.200 0.065 0.000 2.200 54 E HA -0.049 4.353 4.350 0.087 0.000 0.283 54 E C -1.239 175.431 176.600 0.117 0.000 1.015 54 E CA -0.789 55.665 56.400 0.090 0.000 0.819 54 E CB 0.966 30.723 29.700 0.095 0.000 1.081 54 E HN -0.417 7.977 8.360 0.058 0.000 0.397 55 V N 8.263 128.265 119.914 0.146 0.000 2.276 55 V HA -0.019 4.200 4.120 0.166 0.000 0.249 55 V C -0.771 175.531 176.094 0.347 0.000 1.160 55 V CA -0.208 62.215 62.300 0.204 0.000 1.042 55 V CB -1.081 30.860 31.823 0.198 0.000 1.224 55 V HN -0.204 8.063 8.190 0.127 0.000 0.496 56 D N 4.430 125.002 120.400 0.286 0.000 2.433 56 D HA 0.309 5.477 4.640 0.684 -0.118 0.255 56 D C 1.018 177.367 176.300 0.082 0.000 1.226 56 D CA -1.154 53.045 54.000 0.331 0.000 1.015 56 D CB 1.347 42.253 40.800 0.177 0.000 1.091 56 D HN -0.541 7.941 8.370 0.187 0.000 0.527 57 M N -1.409 117.975 119.600 -0.360 0.000 2.103 57 M HA -0.530 3.512 4.480 -0.730 0.000 0.255 57 M C 2.161 178.323 176.300 -0.230 0.000 1.074 57 M CA 5.495 60.497 55.300 -0.496 0.000 1.090 57 M CB -0.316 32.040 32.600 -0.408 0.000 1.325 57 M HN -0.110 8.016 8.290 -0.273 0.000 0.403 58 E N -1.779 118.333 120.200 -0.146 0.000 2.028 58 E HA -0.397 3.839 4.350 -0.190 0.000 0.191 58 E C 2.312 178.836 176.600 -0.128 0.000 0.988 58 E CA 3.295 59.612 56.400 -0.139 0.000 0.799 58 E CB -0.260 29.394 29.700 -0.077 0.000 0.755 58 E HN -0.406 8.027 8.360 -0.104 -0.136 0.447 59 Q N -0.966 118.817 119.800 -0.029 0.000 2.030 59 Q HA -0.299 4.030 4.340 -0.017 0.000 0.204 59 Q C 2.491 178.505 176.000 0.024 0.000 0.986 59 Q CA 2.730 58.541 55.803 0.014 0.000 0.843 59 Q CB -0.458 28.329 28.738 0.082 0.000 0.904 59 Q HN -0.686 7.802 8.270 0.005 -0.216 0.420 60 F N 0.417 120.360 119.950 -0.012 0.000 2.102 60 F HA -0.259 4.275 4.527 0.011 0.000 0.298 60 F C 1.431 177.188 175.800 -0.071 0.000 1.105 60 F CA 2.677 60.675 58.000 -0.003 0.000 1.239 60 F CB -0.383 38.672 39.000 0.093 0.000 0.991 60 F HN 0.279 8.731 8.300 0.253 0.000 0.474 61 L N -1.152 119.364 121.223 -1.179 0.000 2.131 61 L HA -0.461 3.036 4.340 -1.405 0.000 0.210 61 L C 2.266 178.824 176.870 -0.521 0.000 1.092 61 L CA 2.902 57.097 54.840 -1.076 0.000 0.759 61 L CB -0.748 40.824 42.059 -0.812 0.000 0.903 61 L HN -0.182 7.484 8.230 -0.941 0.000 0.435 62 Q N -0.550 119.052 119.800 -0.330 0.000 2.020 62 Q HA -0.347 3.867 4.340 -0.209 0.000 0.202 62 Q C 2.254 178.148 176.000 -0.177 0.000 0.982 62 Q CA 3.245 58.924 55.803 -0.206 0.000 0.838 62 Q CB 0.055 28.715 28.738 -0.129 0.000 0.899 62 Q HN 0.024 8.003 8.270 -0.307 0.107 0.423 63 V N -2.456 117.377 119.914 -0.134 0.000 2.343 63 V HA -0.401 3.671 4.120 -0.080 0.000 0.247 63 V C 2.866 178.885 176.094 -0.125 0.000 1.051 63 V CA 2.760 65.006 62.300 -0.090 0.000 1.036 63 V CB -0.930 30.878 31.823 -0.025 0.000 0.654 63 V HN -0.578 7.541 8.190 -0.118 0.000 0.451 64 L N -0.695 120.421 121.223 -0.178 0.000 2.017 64 L HA -0.295 3.960 4.340 -0.142 0.000 0.208 64 L C 1.871 178.550 176.870 -0.318 0.000 1.073 64 L CA 3.344 58.048 54.840 -0.227 0.000 0.745 64 L CB 0.162 42.048 42.059 -0.288 0.000 0.894 64 L HN -0.192 7.917 8.230 -0.201 0.000 0.432 65 N N -2.473 116.002 118.700 -0.375 0.000 2.758 65 N HA 0.112 4.760 4.740 -0.396 -0.145 0.293 65 N C 0.280 175.656 175.510 -0.225 0.000 1.273 65 N CA -0.229 52.602 53.050 -0.365 0.000 1.022 65 N CB -0.646 37.584 38.487 -0.427 0.000 1.334 65 N HN 0.037 8.077 8.380 -0.382 0.111 0.519 66 R N 0.787 121.184 120.500 -0.173 0.000 2.070 66 R HA -0.083 4.264 4.340 -0.113 -0.075 0.233 66 R C -0.994 175.247 176.300 -0.099 0.000 1.137 66 R CA 3.732 59.761 56.100 -0.117 0.000 0.945 66 R CB -1.863 28.384 30.300 -0.088 0.000 0.845 66 R HN -0.589 7.489 8.270 -0.178 0.084 0.430 67 P HA 0.203 4.587 4.420 -0.060 0.000 0.256 67 P C -1.553 175.700 177.300 -0.078 0.000 1.384 67 P CA -0.666 62.389 63.100 -0.073 0.000 0.879 67 P CB -0.511 31.152 31.700 -0.061 0.000 1.403 68 N N -1.952 116.685 118.700 -0.104 0.000 2.573 68 N HA -0.416 4.251 4.740 -0.121 0.000 0.275 68 N C -1.014 174.446 175.510 -0.083 0.000 1.208 68 N CA 1.208 54.201 53.050 -0.096 0.000 0.688 68 N CB -0.955 37.495 38.487 -0.062 0.000 0.882 68 N HN -0.363 7.735 8.380 -0.124 0.207 0.548 69 G N -2.990 105.728 108.800 -0.136 0.000 2.352 69 G HA2 -0.160 3.816 3.960 0.027 0.000 0.302 69 G HA3 -0.160 3.792 3.960 -0.014 0.000 0.302 69 G C -2.289 172.505 174.900 -0.177 0.000 1.370 69 G CA -0.332 44.729 45.100 -0.065 0.000 0.918 69 G HN -0.716 7.561 8.290 -0.224 -0.121 0.610 70 F N -2.189 117.740 119.950 -0.034 0.000 2.453 70 F HA 0.038 4.528 4.527 -0.060 0.000 0.284 70 F C 0.002 175.789 175.800 -0.021 0.000 1.065 70 F CA 1.915 59.895 58.000 -0.034 0.000 1.411 70 F CB 1.319 40.316 39.000 -0.005 0.000 1.131 70 F HN 0.080 8.563 8.300 0.305 0.000 0.582 71 D N -1.964 118.537 120.400 0.168 0.000 2.631 71 D HA -0.011 4.681 4.640 0.086 0.000 0.227 71 D C -0.942 175.376 176.300 0.029 0.000 1.146 71 D CA -0.179 53.870 54.000 0.082 0.000 1.009 71 D CB -1.871 38.964 40.800 0.059 0.000 1.057 71 D HN 0.115 8.601 8.370 0.193 0.000 0.509 72 M N 0.938 120.546 119.600 0.014 0.000 1.456 72 M HA 0.166 4.767 4.480 -0.014 -0.130 0.179 72 M C -2.084 174.205 176.300 -0.018 0.000 0.956 72 M CA 1.718 57.011 55.300 -0.012 0.000 0.741 72 M CB -0.262 32.323 32.600 -0.024 0.000 1.679 72 M HN -0.519 7.738 8.290 0.023 0.047 0.644 73 P HA -0.185 4.202 4.420 -0.055 0.000 0.217 73 P C 0.248 177.538 177.300 -0.016 0.000 1.162 73 P CA 1.708 64.778 63.100 -0.051 0.000 0.901 73 P CB 0.364 32.004 31.700 -0.099 0.000 0.793 74 G N -2.152 106.655 108.800 0.011 0.000 3.813 74 G HA2 -0.054 3.942 3.960 0.060 0.000 0.234 74 G HA3 -0.054 3.922 3.960 0.028 0.000 0.234 74 G C -1.787 173.171 174.900 0.095 0.000 3.831 74 G CA -0.437 44.691 45.100 0.047 0.000 0.585 74 G HN 0.078 8.375 8.290 0.011 0.000 0.267 75 D N 1.885 122.354 120.400 0.116 0.000 2.302 75 D HA 0.294 5.013 4.640 0.132 0.000 0.248 75 D C -0.332 176.110 176.300 0.236 0.000 1.094 75 D CA -1.795 52.290 54.000 0.142 0.000 0.897 75 D CB 1.777 42.642 40.800 0.107 0.000 1.200 75 D HN -0.328 8.096 8.370 0.091 0.000 0.429 76 P HA -0.244 4.609 4.420 0.722 0.000 0.215 76 P C 0.833 178.089 177.300 -0.072 0.000 1.157 76 P CA 2.426 65.706 63.100 0.300 0.000 0.868 76 P CB 0.349 32.170 31.700 0.201 0.000 0.788 77 E N -3.358 116.810 120.200 -0.053 0.000 2.274 77 E HA -0.283 3.934 4.350 -0.221 0.000 0.194 77 E C 2.105 178.615 176.600 -0.150 0.000 0.996 77 E CA 2.887 59.206 56.400 -0.135 0.000 0.840 77 E CB -0.101 29.566 29.700 -0.055 0.000 0.772 77 E HN 0.316 8.692 8.360 0.026 0.000 0.491 78 E N -0.599 119.565 120.200 -0.060 0.000 2.047 78 E HA -0.232 4.075 4.350 -0.070 0.000 0.191 78 E C 2.125 178.661 176.600 -0.107 0.000 0.987 78 E CA 3.039 59.407 56.400 -0.052 0.000 0.799 78 E CB -0.360 29.350 29.700 0.015 0.000 0.752 78 E HN 0.143 8.371 8.360 0.010 0.137 0.449 79 F N -1.440 118.445 119.950 -0.108 0.000 2.206 79 F HA -0.115 4.135 4.527 -0.462 0.000 0.298 79 F C 1.630 177.371 175.800 -0.099 0.000 1.090 79 F CA 2.601 60.483 58.000 -0.196 0.000 1.323 79 F CB -0.472 38.530 39.000 0.003 0.000 1.028 79 F HN -0.346 8.056 8.300 0.169 0.000 0.492 80 V N 2.527 121.827 119.914 -1.024 0.000 2.244 80 V HA -0.519 3.257 4.120 -0.574 0.000 0.244 80 V C 1.829 177.771 176.094 -0.253 0.000 1.042 80 V CA 4.437 66.319 62.300 -0.697 0.000 1.006 80 V CB -0.655 30.756 31.823 -0.686 0.000 0.641 80 V HN -0.398 7.096 8.190 -1.160 0.000 0.446 81 K N -1.298 118.968 120.400 -0.223 0.000 2.097 81 K HA -0.270 3.999 4.320 -0.086 0.000 0.206 81 K C 1.513 178.056 176.600 -0.095 0.000 1.049 81 K CA 2.414 58.630 56.287 -0.119 0.000 0.933 81 K CB -0.508 31.932 32.500 -0.100 0.000 0.717 81 K HN -0.276 7.812 8.250 -0.271 0.000 0.442 82 G N -3.421 105.275 108.800 -0.173 0.000 2.421 82 G HA2 -0.125 3.757 3.960 -0.130 0.000 0.216 82 G HA3 -0.125 3.689 3.960 -0.349 -0.063 0.216 82 G C 1.440 176.260 174.900 -0.132 0.000 1.171 82 G CA 1.600 46.573 45.100 -0.212 0.000 0.775 82 G HN -0.673 7.468 8.290 -0.221 0.016 0.543 83 F N -0.306 119.646 119.950 0.003 0.000 2.234 83 F HA -0.074 4.441 4.527 -0.020 0.000 0.296 83 F C 1.198 177.000 175.800 0.002 0.000 1.089 83 F CA 0.529 58.523 58.000 -0.009 0.000 1.343 83 F CB 0.419 39.412 39.000 -0.012 0.000 1.040 83 F HN -0.670 7.511 8.300 -0.199 0.000 0.498 84 Q N 0.836 120.730 119.800 0.158 0.000 2.780 84 Q HA -0.122 4.668 4.340 0.098 -0.391 0.234 84 Q C -0.619 175.424 176.000 0.071 0.000 1.355 84 Q CA 0.505 56.360 55.803 0.086 0.000 0.919 84 Q CB -1.418 27.336 28.738 0.026 0.000 1.645 84 Q HN -0.031 8.200 8.270 0.108 0.103 0.568 85 V N 3.609 123.594 119.914 0.120 0.000 3.449 85 V HA 0.050 4.208 4.120 0.062 0.000 0.208 85 V C 0.363 176.493 176.094 0.060 0.000 1.269 85 V CA 0.693 63.072 62.300 0.132 0.000 1.301 85 V CB 1.084 33.076 31.823 0.282 0.000 1.306 85 V HN 0.136 8.440 8.190 0.154 -0.022 0.531 86 F N -0.438 119.533 119.950 0.035 0.000 2.925 86 F HA 0.210 4.739 4.527 0.003 0.000 0.302 86 F C -1.142 174.667 175.800 0.015 0.000 1.189 86 F CA -0.280 57.727 58.000 0.012 0.000 1.346 86 F CB 0.626 39.625 39.000 -0.001 0.000 0.954 86 F HN -0.591 8.035 8.300 0.368 -0.105 0.506 87 D N -1.533 118.926 120.400 0.099 0.000 2.513 87 D HA 0.180 4.870 4.640 0.083 0.000 0.295 87 D C 0.164 176.479 176.300 0.026 0.000 1.202 87 D CA -1.902 52.140 54.000 0.070 0.000 0.849 87 D CB -1.187 39.655 40.800 0.071 0.000 1.116 87 D HN -0.325 8.006 8.370 0.063 0.076 0.502 88 K N -1.043 119.358 120.400 0.002 0.000 2.152 88 K HA -0.286 4.019 4.320 -0.026 0.000 0.206 88 K C -0.020 176.582 176.600 0.003 0.000 1.048 88 K CA 2.218 58.497 56.287 -0.015 0.000 0.933 88 K CB -0.331 32.151 32.500 -0.030 0.000 0.721 88 K HN 0.293 8.546 8.250 0.005 0.000 0.447 89 D N -2.164 118.246 120.400 0.016 0.000 2.856 89 D HA -0.079 4.570 4.640 0.016 0.000 0.283 89 D C -1.064 175.254 176.300 0.029 0.000 1.051 89 D CA -0.241 53.771 54.000 0.020 0.000 0.965 89 D CB 0.482 41.294 40.800 0.020 0.000 1.201 89 D HN -0.144 8.216 8.370 0.023 0.024 0.474 90 A N -0.781 122.060 122.820 0.036 0.000 2.429 90 A HA -0.259 4.087 4.320 0.044 0.000 0.290 90 A C -0.466 177.142 177.584 0.041 0.000 1.439 90 A CA 0.594 52.655 52.037 0.040 0.000 0.731 90 A CB -1.818 17.206 19.000 0.040 0.000 1.138 90 A HN -0.028 8.145 8.150 0.038 0.000 0.384 91 T N -1.634 112.943 114.554 0.039 0.000 3.046 91 T HA -0.019 4.352 4.350 0.035 0.000 0.242 91 T C 0.329 175.052 174.700 0.038 0.000 1.018 91 T CA 1.236 63.357 62.100 0.035 0.000 1.131 91 T CB 0.240 69.124 68.868 0.027 0.000 0.904 91 T HN -0.186 8.077 8.240 0.039 0.000 0.459 92 G N 1.283 110.108 108.800 0.042 0.000 4.574 92 G HA2 0.108 4.309 3.960 0.054 0.000 0.236 92 G HA3 0.108 4.086 3.960 0.030 0.000 0.236 92 G C -2.061 172.874 174.900 0.059 0.000 1.733 92 G CA -0.114 45.013 45.100 0.045 0.000 0.605 92 G HN -0.261 8.055 8.290 0.043 0.000 0.352 93 M N -1.944 117.702 119.600 0.077 0.000 2.529 93 M HA 0.149 4.771 4.480 0.115 -0.073 0.291 93 M C -2.535 173.821 176.300 0.093 0.000 1.093 93 M CA 0.005 55.361 55.300 0.094 0.000 0.890 93 M CB 1.552 34.196 32.600 0.073 0.000 1.794 93 M HN -0.696 7.639 8.290 0.076 0.000 0.524 94 I N 1.557 122.203 120.570 0.127 0.000 3.300 94 I HA 0.152 4.308 4.170 -0.023 0.000 0.279 94 I C -0.262 175.874 176.117 0.032 0.000 1.172 94 I CA -0.365 60.964 61.300 0.050 0.000 1.431 94 I CB 1.605 39.660 38.000 0.092 0.000 1.240 94 I HN 0.371 8.689 8.210 0.182 0.000 0.453 95 G N 0.454 109.296 108.800 0.070 0.000 2.460 95 G HA2 -0.279 3.710 3.960 0.048 0.000 0.259 95 G HA3 -0.279 3.699 3.960 0.029 0.000 0.259 95 G C 0.858 175.752 174.900 -0.010 0.000 0.959 95 G CA 0.114 45.235 45.100 0.034 0.000 1.330 95 G HN -0.225 8.142 8.290 0.128 0.000 0.451 96 V N 5.113 125.008 119.914 -0.032 0.000 2.428 96 V HA -0.578 3.475 4.120 -0.112 0.000 0.255 96 V C 1.487 177.558 176.094 -0.039 0.000 1.080 96 V CA 3.271 65.527 62.300 -0.074 0.000 1.083 96 V CB -0.583 31.185 31.823 -0.090 0.000 0.665 96 V HN 0.212 8.262 8.190 0.003 0.142 0.461 97 G N -1.643 107.127 108.800 -0.051 0.000 2.503 97 G HA2 -0.403 3.521 3.960 -0.060 0.000 0.221 97 G HA3 -0.403 3.727 3.960 -0.143 -0.255 0.221 97 G C 0.989 175.843 174.900 -0.076 0.000 1.131 97 G CA 2.471 47.519 45.100 -0.087 0.000 0.756 97 G HN -0.031 8.355 8.290 -0.047 -0.124 0.572 98 E N 1.672 121.842 120.200 -0.051 0.000 2.076 98 E HA -0.217 4.155 4.350 0.037 0.000 0.190 98 E C 2.129 178.816 176.600 0.145 0.000 0.979 98 E CA 2.323 58.761 56.400 0.062 0.000 0.807 98 E CB -0.253 29.535 29.700 0.148 0.000 0.761 98 E HN 0.006 8.223 8.360 -0.049 0.113 0.454 99 L N -1.263 120.023 121.223 0.106 0.000 2.083 99 L HA -0.152 4.297 4.340 0.181 0.000 0.209 99 L C 1.727 178.639 176.870 0.070 0.000 1.083 99 L CA 2.841 57.759 54.840 0.130 0.000 0.752 99 L CB -0.570 41.566 42.059 0.129 0.000 0.899 99 L HN -0.921 7.344 8.230 0.058 0.000 0.433 100 R N -0.721 119.808 120.500 0.049 0.000 2.066 100 R HA -0.344 4.004 4.340 0.014 0.000 0.232 100 R C 1.843 178.176 176.300 0.055 0.000 1.131 100 R CA 3.255 59.376 56.100 0.034 0.000 0.955 100 R CB -0.311 30.002 30.300 0.022 0.000 0.851 100 R HN 0.625 8.807 8.270 0.037 0.110 0.432 101 Y N 0.701 120.983 120.300 -0.029 0.000 2.151 101 Y HA -0.374 4.162 4.550 -0.023 0.000 0.284 101 Y C 2.230 178.126 175.900 -0.006 0.000 1.166 101 Y CA 3.364 61.452 58.100 -0.020 0.000 1.163 101 Y CB -0.252 38.193 38.460 -0.025 0.000 0.974 101 Y HN -0.530 7.862 8.280 0.186 0.000 0.511 102 V N -1.351 118.519 119.914 -0.073 0.000 2.270 102 V HA -0.470 3.471 4.120 -0.298 0.000 0.245 102 V C 2.119 178.109 176.094 -0.173 0.000 1.043 102 V CA 3.165 65.366 62.300 -0.165 0.000 1.014 102 V CB -0.742 31.050 31.823 -0.051 0.000 0.645 102 V HN -0.560 7.688 8.190 0.110 0.008 0.447 103 L N -0.988 120.172 121.223 -0.105 0.000 1.994 103 L HA -0.418 3.863 4.340 -0.099 0.000 0.208 103 L C 2.884 179.698 176.870 -0.092 0.000 1.071 103 L CA 3.420 58.207 54.840 -0.088 0.000 0.745 103 L CB -0.361 41.670 42.059 -0.047 0.000 0.892 103 L HN -0.172 8.021 8.230 -0.062 0.000 0.431 104 T N 0.179 114.680 114.554 -0.087 0.000 2.803 104 T HA -0.425 3.989 4.350 -0.055 -0.097 0.269 104 T C 1.926 176.556 174.700 -0.116 0.000 1.052 104 T CA 4.364 66.417 62.100 -0.078 0.000 1.136 104 T CB -0.907 67.932 68.868 -0.047 0.000 0.864 104 T HN 0.534 8.623 8.240 -0.072 0.108 0.467 105 S N 0.456 116.035 115.700 -0.201 0.000 2.447 105 S HA -0.211 4.148 4.470 -0.185 0.000 0.233 105 S C 1.478 175.996 174.600 -0.137 0.000 1.006 105 S CA 2.373 60.441 58.200 -0.221 0.000 0.957 105 S CB -0.217 62.754 63.200 -0.382 0.000 0.773 105 S HN -0.620 7.516 8.310 -0.250 0.025 0.507 106 L N 0.557 121.711 121.223 -0.116 0.000 1.961 106 L HA -0.159 4.135 4.340 -0.078 0.000 0.209 106 L C 0.518 177.353 176.870 -0.058 0.000 1.075 106 L CA 1.808 56.600 54.840 -0.080 0.000 0.749 106 L CB 0.968 42.984 42.059 -0.071 0.000 0.890 106 L HN -0.541 7.457 8.230 -0.127 0.156 0.433 107 G N -5.440 103.329 108.800 -0.051 0.000 4.775 107 G HA2 0.089 4.028 3.960 -0.036 0.000 0.222 107 G HA3 0.089 4.030 3.960 -0.032 0.000 0.222 107 G C -1.636 173.245 174.900 -0.032 0.000 0.974 107 G CA 0.452 45.529 45.100 -0.037 0.000 0.614 107 G HN -0.624 7.632 8.290 -0.056 0.000 0.427 108 E N -1.484 118.695 120.200 -0.036 0.000 2.340 108 E HA -0.508 3.825 4.350 -0.028 0.000 0.240 108 E C -0.331 176.255 176.600 -0.024 0.000 1.154 108 E CA 1.166 57.550 56.400 -0.027 0.000 0.717 108 E CB -1.603 28.086 29.700 -0.019 0.000 1.250 108 E HN -0.345 7.988 8.360 -0.045 0.000 0.386 109 K N -2.720 117.662 120.400 -0.031 0.000 3.045 109 K HA -0.137 4.171 4.320 -0.020 0.000 0.355 109 K C 0.587 177.177 176.600 -0.016 0.000 1.033 109 K CA -0.233 56.039 56.287 -0.024 0.000 1.253 109 K CB 0.821 33.301 32.500 -0.032 0.000 1.198 109 K HN -0.607 7.618 8.250 -0.041 0.000 0.487 110 L N 0.912 122.128 121.223 -0.011 0.000 2.449 110 L HA 0.045 4.384 4.340 -0.002 0.000 0.266 110 L C -0.222 176.645 176.870 -0.004 0.000 1.321 110 L CA -0.509 54.329 54.840 -0.004 0.000 1.194 110 L CB -2.261 39.798 42.059 0.000 0.000 1.384 110 L HN 0.207 8.429 8.230 -0.013 0.000 0.438 111 S N 2.556 118.254 115.700 -0.004 0.000 2.632 111 S HA 0.017 4.487 4.470 0.001 0.000 0.254 111 S C 1.543 176.146 174.600 0.005 0.000 1.291 111 S CA 0.055 58.255 58.200 0.000 0.000 0.974 111 S CB 1.603 64.803 63.200 -0.001 0.000 1.016 111 S HN 0.051 8.327 8.310 -0.005 0.031 0.579 112 N N -0.700 118.005 118.700 0.008 0.000 2.192 112 N HA -0.342 4.402 4.740 0.006 0.000 0.188 112 N C 1.976 177.489 175.510 0.006 0.000 1.013 112 N CA 3.319 56.373 53.050 0.007 0.000 0.863 112 N CB -0.733 37.759 38.487 0.008 0.000 0.990 112 N HN 0.442 8.828 8.380 0.010 0.000 0.430 113 E N 0.591 120.795 120.200 0.006 0.000 2.031 113 E HA -0.363 3.992 4.350 0.008 0.000 0.193 113 E C 1.569 178.174 176.600 0.009 0.000 0.994 113 E CA 3.134 59.538 56.400 0.007 0.000 0.800 113 E CB -0.173 29.530 29.700 0.006 0.000 0.752 113 E HN -0.683 7.657 8.360 0.005 0.023 0.447 114 E N -0.440 119.764 120.200 0.008 0.000 2.038 114 E HA -0.319 4.039 4.350 0.013 0.000 0.195 114 E C 2.566 179.174 176.600 0.013 0.000 1.000 114 E CA 2.935 59.341 56.400 0.010 0.000 0.803 114 E CB -0.185 29.519 29.700 0.007 0.000 0.750 114 E HN -0.134 8.229 8.360 0.005 0.000 0.448 115 M N -3.518 116.086 119.600 0.007 0.000 2.296 115 M HA -0.285 4.199 4.480 0.006 0.000 0.265 115 M C 2.055 178.366 176.300 0.018 0.000 1.064 115 M CA 3.677 58.981 55.300 0.007 0.000 1.109 115 M CB -0.404 32.193 32.600 -0.005 0.000 1.396 115 M HN -0.444 7.848 8.290 0.004 0.000 0.430 116 D N 1.495 121.904 120.400 0.015 0.000 2.104 116 D HA -0.327 4.323 4.640 0.017 0.000 0.194 116 D C 2.404 178.718 176.300 0.024 0.000 0.994 116 D CA 4.537 58.547 54.000 0.017 0.000 0.830 116 D CB -0.232 40.576 40.800 0.013 0.000 0.959 116 D HN 0.075 8.227 8.370 0.012 0.225 0.452 117 E N -0.817 119.398 120.200 0.025 0.000 2.072 117 E HA -0.325 4.041 4.350 0.026 0.000 0.191 117 E C 2.601 179.227 176.600 0.043 0.000 0.985 117 E CA 2.910 59.328 56.400 0.030 0.000 0.801 117 E CB 0.118 29.833 29.700 0.026 0.000 0.750 117 E HN -0.695 7.678 8.360 0.021 0.000 0.452 118 L N -0.369 120.886 121.223 0.053 0.000 2.046 118 L HA -0.354 4.043 4.340 0.095 0.000 0.208 118 L C 1.382 178.310 176.870 0.097 0.000 1.077 118 L CA 3.511 58.404 54.840 0.087 0.000 0.747 118 L CB -0.512 41.602 42.059 0.092 0.000 0.896 118 L HN -0.617 7.639 8.230 0.043 0.000 0.432 119 L N -2.246 119.020 121.223 0.072 0.000 2.141 119 L HA -0.332 4.063 4.340 0.091 0.000 0.209 119 L C 2.268 179.169 176.870 0.052 0.000 1.094 119 L CA 2.709 57.589 54.840 0.067 0.000 0.763 119 L CB -0.455 41.631 42.059 0.045 0.000 0.908 119 L HN 0.317 8.470 8.230 0.054 0.109 0.437 120 K N -1.814 118.611 120.400 0.042 0.000 2.057 120 K HA -0.309 4.027 4.320 0.028 0.000 0.207 120 K C 1.779 178.399 176.600 0.034 0.000 1.049 120 K CA 2.688 58.994 56.287 0.032 0.000 0.931 120 K CB -0.138 32.378 32.500 0.026 0.000 0.714 120 K HN -0.432 7.719 8.250 0.042 0.125 0.440 121 G N -2.205 106.620 108.800 0.042 0.000 2.394 121 G HA2 -0.112 3.864 3.960 0.028 0.000 0.214 121 G HA3 -0.112 3.873 3.960 0.043 0.000 0.214 121 G C 0.080 175.002 174.900 0.037 0.000 1.176 121 G CA 0.684 45.807 45.100 0.038 0.000 0.786 121 G HN -0.630 7.690 8.290 0.050 0.000 0.533 122 V N 2.780 122.728 119.914 0.055 0.000 2.385 122 V HA 0.282 4.419 4.120 0.029 0.000 0.269 122 V C -1.346 174.774 176.094 0.045 0.000 1.043 122 V CA -3.999 58.331 62.300 0.050 0.000 0.906 122 V CB 0.005 31.878 31.823 0.083 0.000 0.995 122 V HN -0.450 7.784 8.190 0.074 0.000 0.467 123 P HA 0.074 4.509 4.420 0.025 0.000 0.231 123 P C -1.656 175.660 177.300 0.027 0.000 1.756 123 P CA -0.335 62.779 63.100 0.024 0.000 0.990 123 P CB -1.637 30.072 31.700 0.015 0.000 1.973 124 V N -2.513 117.424 119.914 0.039 0.000 3.119 124 V HA 0.242 4.381 4.120 0.033 0.000 0.311 124 V C -1.549 174.569 176.094 0.040 0.000 1.259 124 V CA -3.288 59.038 62.300 0.043 0.000 1.067 124 V CB 2.859 34.720 31.823 0.063 0.000 1.123 124 V HN -0.226 7.928 8.190 0.046 0.064 0.463 125 K N 0.727 121.150 120.400 0.038 0.000 2.358 125 K HA 0.207 4.541 4.320 0.023 0.000 0.260 125 K C -0.332 176.284 176.600 0.027 0.000 0.956 125 K CA -0.349 55.953 56.287 0.026 0.000 0.834 125 K CB 0.832 33.343 32.500 0.018 0.000 1.102 125 K HN 0.106 8.382 8.250 0.042 0.000 0.431 126 D N 2.208 122.617 120.400 0.015 0.000 2.911 126 D HA -0.297 4.334 4.640 -0.016 0.000 0.199 126 D C -0.841 175.473 176.300 0.024 0.000 1.041 126 D CA 1.145 55.145 54.000 0.000 0.000 1.013 126 D CB 0.068 40.857 40.800 -0.018 0.000 1.093 126 D HN 0.718 9.095 8.370 0.012 0.000 0.431 127 G N -4.869 103.970 108.800 0.065 0.000 2.370 127 G HA2 -0.417 3.639 3.960 0.159 0.000 0.268 127 G HA3 -0.417 3.590 3.960 0.078 0.000 0.268 127 G C -1.379 173.641 174.900 0.199 0.000 1.122 127 G CA 0.014 45.187 45.100 0.123 0.000 0.963 127 G HN 0.156 8.395 8.290 0.063 0.089 0.500 128 M N 0.146 119.856 119.600 0.183 0.000 2.088 128 M HA 0.286 4.981 4.480 0.253 -0.063 0.346 128 M C -2.448 173.979 176.300 0.212 0.000 1.111 128 M CA -0.168 55.254 55.300 0.203 0.000 1.017 128 M CB 1.115 33.783 32.600 0.115 0.000 1.568 128 M HN -0.610 7.760 8.290 0.133 0.000 0.445 129 V N 4.441 124.525 119.914 0.284 0.000 3.157 129 V HA 0.189 4.324 4.120 0.025 0.000 0.361 129 V C -0.645 175.485 176.094 0.061 0.000 1.421 129 V CA -1.367 60.966 62.300 0.055 0.000 1.213 129 V CB 0.699 32.342 31.823 -0.300 0.000 1.164 129 V HN 0.443 8.905 8.190 0.452 0.000 0.559 130 N N -0.704 118.096 118.700 0.166 0.000 2.708 130 N HA -0.358 4.565 4.740 0.158 -0.089 0.251 130 N C -1.367 174.317 175.510 0.290 0.000 1.123 130 N CA 1.097 54.246 53.050 0.166 0.000 0.739 130 N CB -0.606 37.921 38.487 0.065 0.000 1.113 130 N HN -0.054 8.436 8.380 0.183 0.000 0.561 131 Y N -4.766 115.688 120.300 0.256 0.000 3.108 131 Y HA -0.371 4.635 4.550 0.760 0.000 0.208 131 Y C -1.770 174.232 175.900 0.170 0.000 1.245 131 Y CA 1.253 59.547 58.100 0.324 0.000 1.171 131 Y CB -1.258 37.268 38.460 0.110 0.000 1.331 131 Y HN -0.150 8.456 8.280 0.608 0.039 0.534 132 H N -1.485 117.498 119.070 -0.146 0.000 2.258 132 H HA -0.036 4.404 4.556 -0.194 0.000 0.250 132 H C 0.413 175.553 175.328 -0.312 0.000 0.908 132 H CA 1.732 57.652 56.048 -0.213 0.000 1.096 132 H CB 2.984 32.662 29.762 -0.141 0.000 1.422 132 H HN -0.605 7.622 8.280 -0.088 0.000 0.469 133 D N 0.010 120.191 120.400 -0.365 0.000 2.149 133 D HA -0.267 4.402 4.640 -0.209 -0.155 0.198 133 D C 2.054 178.126 176.300 -0.381 0.000 0.990 133 D CA 4.222 57.984 54.000 -0.396 0.000 0.839 133 D CB -0.013 40.503 40.800 -0.473 0.000 0.948 133 D HN -0.264 7.865 8.370 -0.401 0.000 0.460 134 F N -2.231 117.663 119.950 -0.094 0.000 2.060 134 F HA -0.268 4.226 4.527 -0.056 0.000 0.295 134 F C 1.372 177.054 175.800 -0.197 0.000 1.120 134 F CA 3.187 61.120 58.000 -0.110 0.000 1.205 134 F CB -1.343 37.619 39.000 -0.063 0.000 0.986 134 F HN -0.290 7.300 8.300 -1.153 0.018 0.470 135 V N -1.079 118.727 119.914 -0.179 0.000 2.490 135 V HA -0.462 3.539 4.120 -0.198 0.000 0.250 135 V C 1.834 177.793 176.094 -0.225 0.000 1.061 135 V CA 2.685 64.820 62.300 -0.274 0.000 1.064 135 V CB -1.213 30.333 31.823 -0.461 0.000 0.670 135 V HN -0.252 7.787 8.190 -0.252 0.000 0.461 136 Q N 0.389 120.031 119.800 -0.264 0.000 2.020 136 Q HA -0.317 3.885 4.340 -0.230 0.000 0.202 136 Q C 2.116 178.045 176.000 -0.119 0.000 0.982 136 Q CA 3.098 58.774 55.803 -0.212 0.000 0.838 136 Q CB -0.155 28.460 28.738 -0.204 0.000 0.899 136 Q HN 0.106 8.071 8.270 -0.310 0.119 0.423 137 M N -2.001 117.547 119.600 -0.088 0.000 2.213 137 M HA -0.325 4.128 4.480 -0.044 0.000 0.263 137 M C 2.423 178.702 176.300 -0.034 0.000 1.062 137 M CA 3.333 58.606 55.300 -0.045 0.000 1.105 137 M CB 0.469 33.058 32.600 -0.018 0.000 1.385 137 M HN -0.591 7.638 8.290 -0.101 0.000 0.417 138 I N -0.658 119.889 120.570 -0.038 0.000 2.179 138 I HA -0.344 3.819 4.170 -0.011 0.000 0.242 138 I C 1.321 177.414 176.117 -0.041 0.000 1.088 138 I CA 3.263 64.545 61.300 -0.029 0.000 1.357 138 I CB 0.495 38.478 38.000 -0.029 0.000 1.051 138 I HN -0.512 7.569 8.210 -0.050 0.100 0.409 139 L N -1.428 119.757 121.223 -0.063 0.000 2.865 139 L HA -0.012 4.301 4.340 -0.046 0.000 0.233 139 L C -1.705 175.133 176.870 -0.053 0.000 1.320 139 L CA -0.419 54.386 54.840 -0.059 0.000 1.225 139 L CB -1.604 40.409 42.059 -0.077 0.000 1.542 139 L HN -0.421 7.758 8.230 -0.085 0.000 0.432 140 A N 0.006 122.802 122.820 -0.040 0.000 3.339 140 A HA 0.179 4.480 4.320 -0.032 0.000 0.219 140 A C -1.667 175.903 177.584 -0.023 0.000 0.974 140 A CA 0.181 52.198 52.037 -0.033 0.000 1.050 140 A CB 0.886 19.864 19.000 -0.036 0.000 1.271 140 A HN -0.677 7.385 8.150 -0.034 0.067 0.565 141 N N 0.000 118.688 118.700 -0.020 0.000 1.763 141 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 141 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 141 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 141 N HN 0.000 8.367 8.380 -0.022 0.000 0.667