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 1x5h_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDVA VRTLSDVPSA APQNLSLEVR NSKSIMIHWQ PPAPATQNGQ DATA SEQUENCE ITGYKIRYRK ASRKSDVTET LVSGTQLSQL IEGLDRGTEY NFRVAALTIN DATA SEQUENCE GTGPATDWLS AETFESDLDE TRVPEVSGPS SG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N -1.359 114.342 115.700 0.002 0.000 2.643 2 S HA 0.677 5.148 4.470 0.002 0.000 0.266 2 S C -1.439 173.162 174.600 0.003 0.000 1.130 2 S CA -0.400 57.801 58.200 0.002 0.000 0.817 2 S CB 1.069 64.270 63.200 0.002 0.000 1.107 2 S HN 1.102 9.413 8.310 0.002 0.000 0.471 3 S N -0.689 115.012 115.700 0.003 0.000 2.643 3 S HA 0.254 4.726 4.470 0.003 0.000 0.266 3 S C -2.069 172.533 174.600 0.003 0.000 1.130 3 S CA -0.289 57.913 58.200 0.003 0.000 0.817 3 S CB 1.174 64.376 63.200 0.003 0.000 1.107 3 S HN 0.329 8.641 8.310 0.003 0.000 0.471 4 G N 0.445 109.247 108.800 0.003 0.000 2.617 4 G HA2 0.515 4.477 3.960 0.003 0.000 0.305 4 G HA3 0.515 4.477 3.960 0.003 0.000 0.305 4 G C -2.128 172.775 174.900 0.004 0.000 1.436 4 G CA -0.312 44.790 45.100 0.003 0.000 1.036 4 G HN 0.450 8.742 8.290 0.004 0.000 0.589 5 S N 0.718 116.420 115.700 0.004 0.000 2.595 5 S HA 0.587 5.060 4.470 0.005 0.000 0.270 5 S C -1.670 172.933 174.600 0.004 0.000 1.145 5 S CA -0.426 57.777 58.200 0.004 0.000 0.825 5 S CB 2.398 65.601 63.200 0.005 0.000 1.107 5 S HN 0.530 8.843 8.310 0.004 0.000 0.461 6 S N 0.458 116.161 115.700 0.005 0.000 2.567 6 S HA 0.664 5.137 4.470 0.004 0.000 0.270 6 S C -2.022 172.581 174.600 0.005 0.000 1.152 6 S CA 0.071 58.273 58.200 0.005 0.000 0.835 6 S CB 2.017 65.220 63.200 0.004 0.000 1.115 6 S HN 0.577 8.890 8.310 0.005 0.000 0.459 7 G N 2.088 110.891 108.800 0.005 0.000 2.498 7 G HA2 0.418 4.381 3.960 0.005 0.000 0.301 7 G HA3 0.418 4.381 3.960 0.006 0.000 0.301 7 G C -2.885 172.018 174.900 0.005 0.000 1.577 7 G CA -0.311 44.792 45.100 0.005 0.000 0.868 7 G HN 0.313 8.605 8.290 0.005 0.000 0.599 8 D N 1.849 122.252 120.400 0.005 0.000 2.726 8 D HA 0.085 4.728 4.640 0.005 0.000 0.203 8 D C -1.193 175.110 176.300 0.005 0.000 1.297 8 D CA 0.376 54.379 54.000 0.005 0.000 0.863 8 D CB 1.837 42.639 40.800 0.004 0.000 1.669 8 D HN -0.172 8.201 8.370 0.005 0.000 0.561 9 V N 3.010 122.927 119.914 0.005 0.000 2.686 9 V HA 0.410 4.533 4.120 0.005 0.000 0.306 9 V C -1.364 174.733 176.094 0.005 0.000 1.065 9 V CA -0.285 62.018 62.300 0.005 0.000 0.894 9 V CB 1.938 33.764 31.823 0.006 0.000 1.004 9 V HN 0.162 8.355 8.190 0.005 0.000 0.424 10 A N 7.211 130.033 122.820 0.004 0.000 2.536 10 A HA 0.364 4.687 4.320 0.004 0.000 0.293 10 A C -1.974 175.611 177.584 0.003 0.000 1.119 10 A CA -0.083 51.956 52.037 0.004 0.000 0.654 10 A CB 1.559 20.561 19.000 0.004 0.000 1.291 10 A HN 0.068 8.220 8.150 0.004 0.000 0.439 11 V N -0.754 119.161 119.914 0.002 0.000 3.012 11 V HA 0.417 4.538 4.120 0.001 0.000 0.307 11 V C -1.341 174.754 176.094 0.001 0.000 1.166 11 V CA -0.347 61.954 62.300 0.001 0.000 0.974 11 V CB 2.925 34.748 31.823 0.001 0.000 1.040 11 V HN 0.664 8.856 8.190 0.003 0.000 0.428 12 R N 3.047 123.547 120.500 0.001 0.000 2.834 12 R HA 0.249 4.589 4.340 0.001 0.000 0.362 12 R C -1.110 175.190 176.300 -0.000 0.000 1.147 12 R CA -0.457 55.644 56.100 0.000 0.000 1.125 12 R CB 0.351 30.652 30.300 0.001 0.000 1.361 12 R HN 0.334 8.605 8.270 0.001 0.000 0.598 13 T N -1.281 113.272 114.554 -0.001 0.000 2.855 13 T HA 0.145 4.494 4.350 -0.002 0.000 0.281 13 T C -0.530 174.168 174.700 -0.003 0.000 1.007 13 T CA -0.695 61.404 62.100 -0.002 0.000 1.009 13 T CB 0.961 69.827 68.868 -0.003 0.000 0.983 13 T HN -0.504 7.736 8.240 -0.001 0.000 0.455 14 L N 0.872 122.093 121.223 -0.003 0.000 2.341 14 L HA 0.571 4.909 4.340 -0.004 0.000 0.267 14 L C -0.665 176.202 176.870 -0.005 0.000 1.009 14 L CA -0.241 54.597 54.840 -0.004 0.000 0.819 14 L CB 1.235 43.293 42.059 -0.003 0.000 1.323 14 L HN 0.115 8.343 8.230 -0.003 0.000 0.425 15 S N -0.820 114.876 115.700 -0.006 0.000 2.643 15 S HA 0.021 4.487 4.470 -0.007 0.000 0.266 15 S C -0.694 173.900 174.600 -0.009 0.000 1.130 15 S CA -0.701 57.495 58.200 -0.007 0.000 0.817 15 S CB 1.515 64.710 63.200 -0.009 0.000 1.107 15 S HN -0.190 8.117 8.310 -0.006 0.000 0.471 16 D N 0.815 121.209 120.400 -0.010 0.000 2.110 16 D HA -0.000 4.634 4.640 -0.010 0.000 0.202 16 D C 0.269 176.560 176.300 -0.015 0.000 0.975 16 D CA 1.110 55.103 54.000 -0.011 0.000 0.839 16 D CB 0.375 41.169 40.800 -0.011 0.000 0.996 16 D HN 0.093 8.457 8.370 -0.009 0.000 0.464 17 V N -3.043 116.861 119.914 -0.017 0.000 2.843 17 V HA 0.075 4.180 4.120 -0.025 0.000 0.305 17 V C -1.345 174.736 176.094 -0.022 0.000 1.065 17 V CA -2.292 59.994 62.300 -0.022 0.000 1.116 17 V CB -0.372 31.437 31.823 -0.024 0.000 0.968 17 V HN -0.484 7.697 8.190 -0.015 0.000 0.487 18 P HA 0.198 4.606 4.420 -0.019 0.000 0.271 18 P C -0.977 176.308 177.300 -0.024 0.000 1.216 18 P CA -0.158 62.927 63.100 -0.026 0.000 0.776 18 P CB 1.146 32.824 31.700 -0.036 0.000 0.881 19 S N 0.755 116.445 115.700 -0.016 0.000 2.624 19 S HA 0.051 4.509 4.470 -0.020 0.000 0.246 19 S C -1.433 173.161 174.600 -0.010 0.000 1.072 19 S CA -1.496 56.695 58.200 -0.015 0.000 1.045 19 S CB -0.190 63.004 63.200 -0.011 0.000 0.851 19 S HN 0.239 8.542 8.310 -0.012 0.000 0.480 20 A N 0.352 123.168 122.820 -0.007 0.000 2.393 20 A HA 0.321 4.644 4.320 0.005 0.000 0.306 20 A C -2.295 175.297 177.584 0.013 0.000 1.050 20 A CA -0.661 51.380 52.037 0.006 0.000 0.724 20 A CB 2.566 21.575 19.000 0.016 0.000 1.248 20 A HN -0.485 7.586 8.150 -0.013 0.071 0.424 21 A N 0.652 123.486 122.820 0.023 0.000 2.313 21 A HA 0.476 4.823 4.320 0.045 0.000 0.323 21 A C -2.638 175.000 177.584 0.091 0.000 1.133 21 A CA -3.030 49.030 52.037 0.039 0.000 0.847 21 A CB 0.798 19.795 19.000 -0.005 0.000 1.308 21 A HN 0.026 8.187 8.150 0.018 0.000 0.475 22 P HA 0.101 4.738 4.420 0.232 -0.078 0.271 22 P C -1.247 176.136 177.300 0.138 0.000 1.218 22 P CA -0.365 62.860 63.100 0.209 0.000 0.780 22 P CB 0.751 32.641 31.700 0.318 0.000 0.901 23 Q N 0.659 120.538 119.800 0.132 0.000 2.427 23 Q HA 0.172 4.558 4.340 0.077 0.000 0.232 23 Q C -0.231 175.827 176.000 0.098 0.000 1.018 23 Q CA -1.706 54.152 55.803 0.091 0.000 0.965 23 Q CB 1.761 30.538 28.738 0.064 0.000 1.232 23 Q HN -0.103 8.254 8.270 0.145 0.000 0.510 24 N N -3.487 115.255 118.700 0.070 0.000 2.721 24 N HA -0.417 4.352 4.740 0.048 0.000 0.249 24 N C -1.597 173.968 175.510 0.092 0.000 1.072 24 N CA 0.753 53.840 53.050 0.061 0.000 0.710 24 N CB -0.773 37.737 38.487 0.038 0.000 0.993 24 N HN 0.340 8.754 8.380 0.057 0.000 0.547 25 L N -0.928 120.360 121.223 0.109 0.000 2.455 25 L HA 0.084 4.694 4.340 0.211 -0.142 0.272 25 L C -0.176 176.762 176.870 0.113 0.000 1.174 25 L CA 0.987 55.912 54.840 0.141 0.000 0.869 25 L CB 0.834 42.957 42.059 0.108 0.000 1.130 25 L HN -0.403 7.866 8.230 0.091 0.016 0.474 26 S N 5.648 121.430 115.700 0.136 0.000 2.579 26 S HA 0.240 4.757 4.470 0.079 0.000 0.272 26 S C -2.365 172.285 174.600 0.084 0.000 1.141 26 S CA -0.916 57.347 58.200 0.104 0.000 0.843 26 S CB 3.010 66.272 63.200 0.102 0.000 1.122 26 S HN 0.837 9.164 8.310 0.187 0.095 0.468 27 L N 0.565 121.806 121.223 0.030 0.000 2.442 27 L HA 0.517 4.968 4.340 -0.106 -0.175 0.261 27 L C -0.539 176.309 176.870 -0.037 0.000 1.000 27 L CA -0.659 54.138 54.840 -0.071 0.000 0.882 27 L CB 1.573 43.529 42.059 -0.171 0.000 1.207 27 L HN 0.433 8.687 8.230 0.040 0.000 0.443 28 E N 5.702 125.917 120.200 0.025 0.000 1.814 28 E HA 0.027 4.420 4.350 0.072 0.000 0.264 28 E C -0.715 175.889 176.600 0.006 0.000 1.179 28 E CA -1.628 54.813 56.400 0.068 0.000 0.972 28 E CB 0.138 29.946 29.700 0.181 0.000 1.077 28 E HN 0.105 8.495 8.360 0.051 0.000 0.417 29 V N 8.920 128.821 119.914 -0.023 0.000 2.486 29 V HA -0.332 3.694 4.120 -0.157 0.000 0.290 29 V C -0.288 175.882 176.094 0.126 0.000 0.991 29 V CA 2.069 64.322 62.300 -0.077 0.000 1.142 29 V CB -0.213 31.392 31.823 -0.364 0.000 0.926 29 V HN -0.241 7.938 8.190 -0.018 0.000 0.472 30 R N 4.998 125.535 120.500 0.062 0.000 2.066 30 R HA 0.038 4.590 4.340 0.132 -0.134 0.224 30 R C -0.205 176.202 176.300 0.179 0.000 1.122 30 R CA 1.528 57.693 56.100 0.108 0.000 0.974 30 R CB 1.298 31.617 30.300 0.032 0.000 0.871 30 R HN 0.043 8.296 8.270 -0.028 0.000 0.435 31 N N -4.346 114.434 118.700 0.133 0.000 2.902 31 N HA 0.230 5.137 4.740 0.278 0.000 0.268 31 N C -0.368 175.218 175.510 0.127 0.000 1.450 31 N CA -1.212 51.941 53.050 0.172 0.000 0.819 31 N CB 2.266 40.807 38.487 0.089 0.000 1.540 31 N HN -0.653 7.757 8.380 0.049 0.000 0.545 32 S N -3.003 112.790 115.700 0.155 0.000 2.603 32 S HA -0.216 4.278 4.470 0.040 0.000 0.229 32 S C -0.316 174.313 174.600 0.047 0.000 0.972 32 S CA 2.489 60.748 58.200 0.098 0.000 0.935 32 S CB 0.264 63.548 63.200 0.140 0.000 0.769 32 S HN 0.439 8.854 8.310 0.175 0.000 0.536 33 K N -4.441 115.976 120.400 0.028 0.000 2.464 33 K HA 0.171 4.537 4.320 -0.002 -0.047 0.206 33 K C -0.630 175.948 176.600 -0.037 0.000 1.186 33 K CA 0.143 56.430 56.287 0.001 0.000 0.990 33 K CB 1.045 33.555 32.500 0.017 0.000 1.003 33 K HN -0.247 7.941 8.250 0.041 0.087 0.562 34 S N -0.155 115.523 115.700 -0.037 0.000 2.599 34 S HA 0.716 5.337 4.470 -0.087 -0.203 0.294 34 S C -1.600 172.932 174.600 -0.113 0.000 1.094 34 S CA -1.665 56.493 58.200 -0.069 0.000 0.931 34 S CB 2.109 65.285 63.200 -0.040 0.000 1.093 34 S HN -0.627 7.560 8.310 -0.010 0.117 0.488 35 I N 2.772 123.233 120.570 -0.182 0.000 2.610 35 I HA 0.133 4.179 4.170 -0.205 0.000 0.289 35 I C -2.353 173.586 176.117 -0.297 0.000 1.163 35 I CA -0.217 60.916 61.300 -0.279 0.000 1.044 35 I CB 4.407 42.112 38.000 -0.492 0.000 1.251 35 I HN 0.479 8.481 8.210 -0.177 0.101 0.424 36 M N 7.552 127.016 119.600 -0.227 0.000 2.211 36 M HA 0.258 4.714 4.480 -0.242 -0.121 0.356 36 M C -1.671 174.436 176.300 -0.322 0.000 1.216 36 M CA -0.567 54.582 55.300 -0.252 0.000 1.134 36 M CB 1.752 34.248 32.600 -0.174 0.000 1.564 36 M HN 0.033 8.137 8.290 -0.166 0.086 0.463 37 I N 5.705 126.079 120.570 -0.327 0.000 2.362 37 I HA 0.314 4.533 4.170 -0.149 -0.138 0.289 37 I C -1.501 174.497 176.117 -0.199 0.000 0.994 37 I CA -1.139 60.070 61.300 -0.152 0.000 1.158 37 I CB 0.965 38.993 38.000 0.046 0.000 1.315 37 I HN 0.725 8.759 8.210 -0.293 0.000 0.451 38 H N 7.054 126.188 119.070 0.107 0.000 2.646 38 H HA 0.646 5.198 4.556 -0.235 -0.137 0.328 38 H C -1.008 174.378 175.328 0.097 0.000 0.998 38 H CA -1.486 54.543 56.048 -0.032 0.000 1.225 38 H CB 1.907 31.619 29.762 -0.084 0.000 1.457 38 H HN 0.842 9.075 8.280 0.108 0.112 0.505 39 W N 2.302 123.588 121.300 -0.025 0.000 2.950 39 W HA 0.365 5.010 4.660 -0.024 0.000 0.340 39 W C -2.495 173.975 176.519 -0.082 0.000 1.139 39 W CA -2.364 54.943 57.345 -0.063 0.000 1.188 39 W CB 2.205 31.595 29.460 -0.118 0.000 1.426 39 W HN -0.209 7.624 8.180 -0.578 0.000 0.531 40 Q N 0.210 120.069 119.800 0.099 0.000 2.306 40 Q HA 0.497 4.763 4.340 -0.123 0.000 0.265 40 Q C -1.795 174.293 176.000 0.147 0.000 1.022 40 Q CA -3.489 52.324 55.803 0.016 0.000 0.853 40 Q CB 1.096 29.845 28.738 0.019 0.000 1.327 40 Q HN 0.674 9.066 8.270 0.203 0.000 0.449 41 P HA 0.149 4.782 4.420 0.354 0.000 0.271 41 P C -1.963 175.429 177.300 0.153 0.000 1.218 41 P CA -1.635 61.592 63.100 0.211 0.000 0.780 41 P CB -0.255 31.547 31.700 0.170 0.000 0.901 42 P HA -0.071 4.537 4.420 0.090 -0.134 0.273 42 P C -0.865 176.478 177.300 0.072 0.000 1.250 42 P CA -0.758 62.403 63.100 0.102 0.000 0.793 42 P CB 0.774 32.530 31.700 0.093 0.000 1.011 43 A N -1.459 121.391 122.820 0.050 0.000 2.507 43 A HA -0.031 4.311 4.320 0.036 0.000 0.235 43 A C 0.124 177.729 177.584 0.034 0.000 1.070 43 A CA -0.581 51.478 52.037 0.037 0.000 0.768 43 A CB -0.819 18.198 19.000 0.027 0.000 1.011 43 A HN 0.284 8.462 8.150 0.048 0.000 0.502 44 P HA -0.023 4.644 4.420 0.027 -0.231 0.216 44 P C 0.115 177.425 177.300 0.017 0.000 1.153 44 P CA 1.737 64.852 63.100 0.024 0.000 0.844 44 P CB 0.150 31.862 31.700 0.020 0.000 0.787 45 A N -2.230 120.599 122.820 0.015 0.000 1.917 45 A HA -0.208 4.118 4.320 0.010 0.000 0.219 45 A C 1.465 179.055 177.584 0.010 0.000 1.182 45 A CA 2.480 54.524 52.037 0.011 0.000 0.633 45 A CB -0.700 18.306 19.000 0.010 0.000 0.819 45 A HN -0.187 7.972 8.150 0.016 0.000 0.448 46 T N -6.448 108.114 114.554 0.013 0.000 2.812 46 T HA -0.268 4.086 4.350 0.008 0.000 0.264 46 T C 0.804 175.510 174.700 0.009 0.000 1.042 46 T CA 0.715 62.821 62.100 0.011 0.000 1.140 46 T CB 0.131 69.008 68.868 0.015 0.000 0.870 46 T HN -0.600 7.644 8.240 0.016 0.006 0.445 47 Q N 2.130 121.938 119.800 0.014 0.000 2.413 47 Q HA -0.179 4.165 4.340 0.006 0.000 0.298 47 Q C 0.146 176.147 176.000 0.002 0.000 1.186 47 Q CA 0.878 56.687 55.803 0.009 0.000 1.014 47 Q CB -0.126 28.623 28.738 0.017 0.000 1.130 47 Q HN -0.689 7.519 8.270 0.019 0.073 0.410 48 N N 3.161 121.858 118.700 -0.005 0.000 2.484 48 N HA 0.022 4.760 4.740 -0.004 0.000 0.245 48 N C -0.551 174.953 175.510 -0.010 0.000 1.184 48 N CA -0.636 52.410 53.050 -0.007 0.000 0.884 48 N CB -0.757 37.724 38.487 -0.010 0.000 1.182 48 N HN 0.173 8.548 8.380 -0.008 0.000 0.493 49 G N -2.644 106.151 108.800 -0.009 0.000 2.347 49 G HA2 -0.142 3.814 3.960 -0.006 0.000 0.321 49 G HA3 -0.142 3.809 3.960 -0.015 0.000 0.321 49 G C -2.797 172.096 174.900 -0.012 0.000 1.412 49 G CA -0.760 44.333 45.100 -0.011 0.000 0.990 49 G HN -1.030 7.138 8.290 -0.005 0.119 0.637 50 Q N -1.145 118.650 119.800 -0.009 0.000 2.337 50 Q HA -0.033 4.308 4.340 0.002 0.000 0.270 50 Q C -0.105 175.881 176.000 -0.024 0.000 1.002 50 Q CA 0.003 55.803 55.803 -0.006 0.000 0.888 50 Q CB 0.827 29.564 28.738 -0.000 0.000 1.222 50 Q HN 0.042 8.307 8.270 -0.008 0.000 0.400 51 I N 3.888 124.442 120.570 -0.026 0.000 2.474 51 I HA 0.090 4.327 4.170 -0.112 -0.134 0.287 51 I C 1.283 177.369 176.117 -0.051 0.000 1.048 51 I CA -0.318 60.935 61.300 -0.077 0.000 1.383 51 I CB 0.847 38.782 38.000 -0.108 0.000 1.412 51 I HN 0.216 8.425 8.210 -0.001 0.000 0.531 52 T N 3.923 118.429 114.554 -0.080 0.000 3.023 52 T HA 0.133 4.481 4.350 -0.004 0.000 0.249 52 T C -0.279 174.413 174.700 -0.014 0.000 1.050 52 T CA -0.481 61.599 62.100 -0.032 0.000 1.088 52 T CB 1.824 70.673 68.868 -0.030 0.000 0.946 52 T HN 0.757 8.922 8.240 -0.125 0.000 0.480 53 G N 0.263 109.009 108.800 -0.090 0.000 2.328 53 G HA2 0.076 4.289 3.960 0.174 0.000 0.295 53 G HA3 0.076 4.166 3.960 0.050 -0.100 0.295 53 G C -3.566 171.228 174.900 -0.176 0.000 1.413 53 G CA 0.520 45.621 45.100 0.003 0.000 0.817 53 G HN -0.891 7.280 8.290 -0.199 0.000 0.546 54 Y N -3.168 117.163 120.300 0.050 0.000 2.509 54 Y HA 0.655 5.316 4.550 -0.057 -0.145 0.341 54 Y C -1.084 174.762 175.900 -0.091 0.000 1.038 54 Y CA -1.636 56.434 58.100 -0.049 0.000 1.089 54 Y CB 4.526 42.910 38.460 -0.126 0.000 1.241 54 Y HN 0.026 8.542 8.280 0.393 0.000 0.468 55 K N 2.979 123.383 120.400 0.005 0.000 2.404 55 K HA 0.590 5.109 4.320 0.012 -0.191 0.257 55 K C -1.500 175.065 176.600 -0.058 0.000 1.026 55 K CA -1.129 55.147 56.287 -0.018 0.000 0.951 55 K CB 1.412 33.896 32.500 -0.026 0.000 1.203 55 K HN 0.692 8.813 8.250 -0.019 0.117 0.446 56 I N 7.384 127.929 120.570 -0.042 0.000 2.301 56 I HA 0.284 4.629 4.170 -0.096 -0.233 0.292 56 I C -0.567 175.644 176.117 0.157 0.000 1.046 56 I CA -0.314 60.974 61.300 -0.020 0.000 1.282 56 I CB 0.262 38.230 38.000 -0.054 0.000 1.409 56 I HN 0.613 8.819 8.210 -0.007 0.000 0.484 57 R N 6.608 127.211 120.500 0.173 0.000 2.711 57 R HA 0.938 5.670 4.340 0.252 -0.241 0.284 57 R C -1.356 175.184 176.300 0.400 0.000 0.968 57 R CA -2.797 53.449 56.100 0.243 0.000 0.924 57 R CB 3.556 33.936 30.300 0.133 0.000 1.162 57 R HN 0.042 8.363 8.270 0.085 0.000 0.465 58 Y N -1.578 118.744 120.300 0.037 0.000 2.597 58 Y HA 0.929 5.631 4.550 0.073 -0.108 0.340 58 Y C -2.439 173.368 175.900 -0.155 0.000 1.097 58 Y CA -2.500 55.518 58.100 -0.137 0.000 1.037 58 Y CB 3.367 41.393 38.460 -0.723 0.000 1.305 58 Y HN -0.235 7.944 8.280 -0.168 0.000 0.463 59 R N -3.987 116.400 120.500 -0.189 0.000 2.885 59 R HA 0.704 5.004 4.340 -0.246 -0.107 0.260 59 R C -1.155 175.075 176.300 -0.116 0.000 1.107 59 R CA -2.158 53.806 56.100 -0.227 0.000 0.978 59 R CB 3.914 34.016 30.300 -0.330 0.000 1.227 59 R HN 0.462 8.637 8.270 -0.158 0.000 0.473 60 K N -0.667 119.656 120.400 -0.128 0.000 2.213 60 K HA 0.287 4.470 4.320 -0.230 0.000 0.270 60 K C 1.076 177.533 176.600 -0.237 0.000 1.002 60 K CA -1.091 55.090 56.287 -0.177 0.000 0.868 60 K CB 1.448 33.874 32.500 -0.124 0.000 1.093 60 K HN -0.409 7.750 8.250 -0.151 0.000 0.454 61 A N 6.487 129.142 122.820 -0.277 0.000 2.093 61 A HA -0.316 3.870 4.320 -0.223 0.000 0.222 61 A C -0.047 177.426 177.584 -0.184 0.000 1.162 61 A CA 2.731 54.635 52.037 -0.222 0.000 0.655 61 A CB -0.256 18.625 19.000 -0.199 0.000 0.805 61 A HN 0.280 8.216 8.150 -0.357 0.000 0.461 62 S N -4.466 111.126 115.700 -0.180 0.000 2.470 62 S HA -0.017 4.381 4.470 -0.119 0.000 0.222 62 S C -0.129 174.399 174.600 -0.121 0.000 1.024 62 S CA 1.166 59.285 58.200 -0.134 0.000 0.931 62 S CB 0.680 63.809 63.200 -0.119 0.000 0.791 62 S HN 0.079 8.207 8.310 -0.213 0.054 0.513 63 R N 1.520 121.940 120.500 -0.134 0.000 2.513 63 R HA 0.214 4.489 4.340 -0.108 0.000 0.283 63 R C -0.833 175.375 176.300 -0.154 0.000 1.535 63 R CA -1.024 55.005 56.100 -0.120 0.000 1.315 63 R CB 0.169 30.414 30.300 -0.091 0.000 1.163 63 R HN -0.416 7.634 8.270 -0.154 0.128 0.573 64 K N 3.340 123.636 120.400 -0.174 0.000 2.103 64 K HA -0.271 3.872 4.320 -0.295 0.000 0.204 64 K C 1.312 177.806 176.600 -0.177 0.000 1.052 64 K CA 2.906 59.056 56.287 -0.229 0.000 0.945 64 K CB -0.238 32.116 32.500 -0.243 0.000 0.722 64 K HN 0.428 8.586 8.250 -0.154 0.000 0.443 65 S N -1.448 114.178 115.700 -0.124 0.000 2.383 65 S HA -0.254 4.168 4.470 -0.081 0.000 0.229 65 S C -0.454 174.090 174.600 -0.093 0.000 1.030 65 S CA 1.642 59.787 58.200 -0.091 0.000 1.002 65 S CB 0.040 63.198 63.200 -0.069 0.000 0.829 65 S HN -0.055 8.185 8.310 -0.116 0.000 0.467 66 D N 1.266 121.601 120.400 -0.107 0.000 2.352 66 D HA 0.030 4.612 4.640 -0.095 0.000 0.245 66 D C -1.807 174.400 176.300 -0.156 0.000 1.224 66 D CA 0.698 54.631 54.000 -0.111 0.000 0.879 66 D CB -0.114 40.630 40.800 -0.095 0.000 1.057 66 D HN -0.776 7.509 8.370 -0.111 0.018 0.491 67 V N 2.934 122.754 119.914 -0.156 0.000 2.914 67 V HA 0.635 4.776 4.120 -0.279 -0.189 0.314 67 V C -0.028 175.909 176.094 -0.263 0.000 1.084 67 V CA -2.485 59.690 62.300 -0.208 0.000 0.963 67 V CB 2.912 34.676 31.823 -0.099 0.000 1.025 67 V HN -0.233 7.884 8.190 -0.121 0.000 0.432 68 T N 6.834 121.112 114.554 -0.460 0.000 2.797 68 T HA 0.221 4.420 4.350 -0.251 0.000 0.279 68 T C -1.787 172.802 174.700 -0.186 0.000 0.991 68 T CA -0.600 61.245 62.100 -0.424 0.000 0.979 68 T CB 1.736 70.111 68.868 -0.822 0.000 0.943 68 T HN 0.320 8.194 8.240 -0.611 0.000 0.444 69 E N 5.534 125.700 120.200 -0.056 0.000 2.249 69 E HA 0.082 4.449 4.350 0.028 0.000 0.280 69 E C -1.543 175.102 176.600 0.076 0.000 1.016 69 E CA -0.748 55.663 56.400 0.018 0.000 0.830 69 E CB 1.536 31.239 29.700 0.006 0.000 1.081 69 E HN 0.324 8.645 8.360 -0.064 0.000 0.395 70 T N 5.414 120.028 114.554 0.100 0.000 3.143 70 T HA 0.184 4.594 4.350 0.100 0.000 0.312 70 T C -2.321 172.426 174.700 0.078 0.000 0.986 70 T CA -0.043 62.123 62.100 0.111 0.000 1.024 70 T CB 2.204 71.174 68.868 0.171 0.000 1.030 70 T HN 0.259 8.550 8.240 0.085 0.000 0.448 71 L N 8.864 130.129 121.223 0.071 0.000 2.296 71 L HA 0.937 5.530 4.340 0.069 -0.211 0.286 71 L C -1.364 175.564 176.870 0.097 0.000 1.023 71 L CA -1.588 53.295 54.840 0.071 0.000 0.812 71 L CB 2.257 44.346 42.059 0.051 0.000 1.223 71 L HN 0.252 8.508 8.230 0.069 0.016 0.421 72 V N 2.155 122.154 119.914 0.142 0.000 3.284 72 V HA 0.491 4.694 4.120 0.138 0.000 0.309 72 V C -1.557 174.651 176.094 0.190 0.000 1.190 72 V CA -3.287 59.121 62.300 0.181 0.000 1.038 72 V CB 3.499 35.484 31.823 0.269 0.000 1.198 72 V HN 0.527 8.809 8.190 0.155 0.000 0.465 73 S N -1.458 114.354 115.700 0.188 0.000 2.614 73 S HA 0.072 4.617 4.470 0.125 0.000 0.265 73 S C 1.849 176.596 174.600 0.245 0.000 1.303 73 S CA 0.698 58.996 58.200 0.163 0.000 1.000 73 S CB 1.002 64.270 63.200 0.114 0.000 0.935 73 S HN -0.200 8.216 8.310 0.178 0.000 0.551 74 G N 0.765 109.673 108.800 0.179 0.000 2.404 74 G HA2 -0.185 3.970 3.960 0.236 0.000 0.215 74 G HA3 -0.185 3.854 3.960 0.121 -0.007 0.215 74 G C -0.634 174.431 174.900 0.275 0.000 1.174 74 G CA 2.093 47.318 45.100 0.208 0.000 0.780 74 G HN 0.267 8.630 8.290 0.121 0.000 0.537 75 T N 0.462 115.113 114.554 0.161 0.000 3.317 75 T HA -0.163 4.260 4.350 0.122 0.000 0.250 75 T C -0.870 173.869 174.700 0.066 0.000 1.106 75 T CA -0.502 61.663 62.100 0.108 0.000 0.986 75 T CB -0.754 68.148 68.868 0.057 0.000 1.010 75 T HN -0.179 8.135 8.240 0.124 0.000 0.560 76 Q N 2.031 121.903 119.800 0.119 0.000 2.340 76 Q HA 0.124 4.429 4.340 -0.058 0.000 0.259 76 Q C -1.569 174.313 176.000 -0.197 0.000 0.964 76 Q CA -0.655 55.157 55.803 0.015 0.000 0.900 76 Q CB 0.632 29.444 28.738 0.123 0.000 1.228 76 Q HN -0.752 7.440 8.270 0.237 0.220 0.449 77 L N 3.912 124.807 121.223 -0.546 0.000 2.965 77 L HA 0.216 3.449 4.340 -1.845 0.000 0.254 77 L C -1.413 174.421 176.870 -1.726 0.000 1.220 77 L CA -0.667 53.394 54.840 -1.299 0.000 1.023 77 L CB -0.077 41.512 42.059 -0.783 0.000 1.355 77 L HN 0.482 8.485 8.230 -0.378 0.000 0.545 78 S N -3.392 111.609 115.700 -1.165 0.000 2.543 78 S HA 0.827 4.982 4.470 -0.918 -0.236 0.273 78 S C -1.294 173.202 174.600 -0.173 0.000 1.152 78 S CA -1.703 56.070 58.200 -0.712 0.000 0.910 78 S CB 2.388 65.353 63.200 -0.393 0.000 1.105 78 S HN -0.708 7.097 8.310 -0.712 0.078 0.465 79 Q N 3.046 122.878 119.800 0.052 0.000 2.315 79 Q HA 0.317 4.692 4.340 0.057 0.000 0.273 79 Q C -2.562 173.421 176.000 -0.030 0.000 1.053 79 Q CA -0.687 55.178 55.803 0.104 0.000 0.817 79 Q CB 4.171 33.062 28.738 0.255 0.000 1.326 79 Q HN 0.297 8.586 8.270 0.031 0.000 0.423 80 L N 6.255 127.451 121.223 -0.044 0.000 2.280 80 L HA 0.306 4.701 4.340 -0.130 -0.134 0.287 80 L C -1.092 175.733 176.870 -0.074 0.000 1.023 80 L CA -0.598 54.192 54.840 -0.083 0.000 0.819 80 L CB 1.541 43.563 42.059 -0.061 0.000 1.212 80 L HN 0.395 8.617 8.230 -0.013 0.000 0.420 81 I N 8.145 128.635 120.570 -0.133 0.000 2.287 81 I HA 0.122 4.245 4.170 -0.078 0.000 0.290 81 I C -1.163 174.885 176.117 -0.114 0.000 1.069 81 I CA -1.478 59.738 61.300 -0.139 0.000 1.237 81 I CB -1.462 36.374 38.000 -0.273 0.000 1.418 81 I HN 0.677 8.774 8.210 -0.187 0.000 0.481 82 E N 7.311 127.479 120.200 -0.053 0.000 2.232 82 E HA 0.202 4.644 4.350 -0.054 -0.124 0.265 82 E C 0.209 176.800 176.600 -0.014 0.000 1.001 82 E CA -1.010 55.369 56.400 -0.036 0.000 0.870 82 E CB 1.542 31.233 29.700 -0.014 0.000 1.175 82 E HN 0.205 8.548 8.360 -0.028 0.000 0.407 83 G N 0.834 109.624 108.800 -0.016 0.000 2.427 83 G HA2 -0.345 3.618 3.960 0.007 0.000 0.193 83 G HA3 -0.345 3.626 3.960 0.020 0.000 0.193 83 G C -1.727 173.153 174.900 -0.034 0.000 1.086 83 G CA -0.041 45.058 45.100 -0.002 0.000 0.818 83 G HN 0.162 8.440 8.290 -0.020 0.000 0.490 84 L N -2.548 118.635 121.223 -0.066 0.000 2.256 84 L HA 0.258 4.486 4.340 -0.186 0.000 0.261 84 L C -1.799 175.078 176.870 0.011 0.000 1.022 84 L CA -2.116 52.643 54.840 -0.135 0.000 0.828 84 L CB 2.156 44.046 42.059 -0.283 0.000 1.374 84 L HN -0.318 7.779 8.230 -0.044 0.107 0.436 85 D N -1.072 119.403 120.400 0.126 0.000 2.269 85 D HA 0.253 4.954 4.640 0.101 0.000 0.244 85 D C -0.291 176.112 176.300 0.171 0.000 0.992 85 D CA -0.587 53.507 54.000 0.156 0.000 0.894 85 D CB 2.473 43.380 40.800 0.179 0.000 1.248 85 D HN -0.176 8.315 8.370 0.201 0.000 0.468 86 R N 0.385 120.954 120.500 0.116 0.000 2.707 86 R HA 0.022 4.425 4.340 0.105 0.000 0.270 86 R C 1.167 177.524 176.300 0.095 0.000 1.083 86 R CA 0.665 56.828 56.100 0.104 0.000 1.182 86 R CB 0.487 30.842 30.300 0.093 0.000 1.084 86 R HN 0.143 8.472 8.270 0.097 0.000 0.528 87 G N 1.015 109.863 108.800 0.081 0.000 2.395 87 G HA2 -0.337 3.654 3.960 0.051 0.000 0.292 87 G HA3 -0.337 3.653 3.960 0.050 0.000 0.292 87 G C -1.038 173.881 174.900 0.032 0.000 0.953 87 G CA 0.506 45.639 45.100 0.055 0.000 1.207 87 G HN 0.466 8.809 8.290 0.087 0.000 0.503 88 T N 0.516 115.094 114.554 0.040 0.000 3.105 88 T HA 0.192 4.480 4.350 -0.103 0.000 0.321 88 T C -1.834 172.793 174.700 -0.123 0.000 1.135 88 T CA -0.171 61.892 62.100 -0.061 0.000 1.053 88 T CB 3.284 72.130 68.868 -0.037 0.000 1.133 88 T HN -0.721 7.564 8.240 0.074 0.000 0.463 89 E N 6.209 126.259 120.200 -0.249 0.000 2.331 89 E HA 0.130 4.637 4.350 -0.016 -0.166 0.272 89 E C -1.337 175.012 176.600 -0.418 0.000 1.036 89 E CA -0.246 56.045 56.400 -0.181 0.000 0.864 89 E CB 1.331 30.957 29.700 -0.123 0.000 1.035 89 E HN 0.401 8.613 8.360 -0.248 0.000 0.408 90 Y N 2.754 123.098 120.300 0.073 0.000 2.470 90 Y HA 0.275 4.891 4.550 -0.070 -0.108 0.341 90 Y C -1.013 174.907 175.900 0.033 0.000 1.021 90 Y CA -0.896 57.214 58.100 0.017 0.000 1.025 90 Y CB 3.958 42.466 38.460 0.081 0.000 1.266 90 Y HN 0.265 8.678 8.280 0.221 0.000 0.448 91 N N 2.242 120.947 118.700 0.008 0.000 2.438 91 N HA 0.573 5.713 4.740 0.300 -0.219 0.282 91 N C -1.308 174.243 175.510 0.069 0.000 1.037 91 N CA -0.182 52.940 53.050 0.120 0.000 0.942 91 N CB 2.497 40.959 38.487 -0.041 0.000 1.136 91 N HN 0.117 8.457 8.380 -0.066 0.000 0.481 92 F N 1.718 121.906 119.950 0.397 0.000 2.561 92 F HA 0.596 5.518 4.527 0.437 -0.133 0.321 92 F C -1.493 174.439 175.800 0.220 0.000 1.065 92 F CA -1.383 56.810 58.000 0.322 0.000 0.934 92 F CB 4.382 43.453 39.000 0.118 0.000 1.215 92 F HN 0.727 9.412 8.300 0.642 0.000 0.471 93 R N -2.304 118.340 120.500 0.240 0.000 2.604 93 R HA 0.687 4.978 4.340 -0.081 0.000 0.270 93 R C -2.292 173.930 176.300 -0.129 0.000 1.052 93 R CA -0.866 55.181 56.100 -0.088 0.000 0.902 93 R CB 3.870 33.861 30.300 -0.516 0.000 1.233 93 R HN 0.563 9.021 8.270 0.314 0.000 0.455 94 V N 1.944 121.725 119.914 -0.222 0.000 2.555 94 V HA 0.345 4.253 4.120 -0.352 0.000 0.302 94 V C -1.643 174.306 176.094 -0.241 0.000 1.038 94 V CA -1.992 60.093 62.300 -0.358 0.000 0.887 94 V CB 3.316 34.715 31.823 -0.707 0.000 0.991 94 V HN 0.637 8.708 8.190 -0.198 0.000 0.434 95 A N 4.999 127.717 122.820 -0.170 0.000 2.475 95 A HA 0.756 5.141 4.320 -0.073 -0.109 0.301 95 A C -2.229 175.335 177.584 -0.033 0.000 1.059 95 A CA -1.844 50.143 52.037 -0.084 0.000 0.710 95 A CB 4.099 23.038 19.000 -0.102 0.000 1.288 95 A HN -0.363 7.672 8.150 -0.191 0.000 0.408 96 A N 1.383 124.150 122.820 -0.088 0.000 2.304 96 A HA 0.460 4.310 4.320 -0.784 0.000 0.301 96 A C -1.891 175.529 177.584 -0.273 0.000 1.132 96 A CA -1.440 50.386 52.037 -0.351 0.000 0.819 96 A CB 1.507 20.357 19.000 -0.250 0.000 1.094 96 A HN 0.142 8.259 8.150 -0.055 0.000 0.492 97 L N -0.268 120.749 121.223 -0.343 0.000 2.381 97 L HA 0.388 4.643 4.340 -0.141 0.000 0.268 97 L C -0.681 176.090 176.870 -0.165 0.000 0.997 97 L CA -0.811 53.915 54.840 -0.190 0.000 0.818 97 L CB 3.153 45.129 42.059 -0.139 0.000 1.310 97 L HN 0.386 8.283 8.230 -0.556 0.000 0.416 98 T N -2.975 111.518 114.554 -0.102 0.000 2.804 98 T HA 0.429 4.732 4.350 -0.078 0.000 0.290 98 T C 0.415 175.086 174.700 -0.048 0.000 1.099 98 T CA -2.133 59.923 62.100 -0.073 0.000 1.011 98 T CB 3.100 71.930 68.868 -0.063 0.000 1.291 98 T HN 0.016 8.204 8.240 -0.087 0.000 0.523 99 I N 0.108 120.658 120.570 -0.034 0.000 2.567 99 I HA -0.381 3.775 4.170 -0.023 0.000 0.257 99 I C 0.143 176.247 176.117 -0.022 0.000 1.184 99 I CA 1.867 63.153 61.300 -0.024 0.000 1.451 99 I CB 0.151 38.141 38.000 -0.017 0.000 1.089 99 I HN 0.567 8.757 8.210 -0.033 0.000 0.441 100 N N -1.973 116.712 118.700 -0.025 0.000 2.459 100 N HA -0.162 4.568 4.740 -0.018 0.000 0.181 100 N C -0.135 175.361 175.510 -0.024 0.000 1.046 100 N CA 1.513 54.549 53.050 -0.022 0.000 0.904 100 N CB 0.614 39.088 38.487 -0.022 0.000 0.964 100 N HN -0.545 7.780 8.380 -0.029 0.037 0.444 101 G N -1.180 107.602 108.800 -0.030 0.000 2.113 101 G HA2 -0.122 3.822 3.960 -0.027 0.000 0.082 101 G HA3 -0.122 3.822 3.960 -0.027 0.000 0.082 101 G C -2.455 172.420 174.900 -0.042 0.000 1.155 101 G CA -0.380 44.702 45.100 -0.031 0.000 1.241 101 G HN -0.049 8.034 8.290 -0.035 0.186 0.453 102 T N 0.756 115.285 114.554 -0.042 0.000 2.938 102 T HA 0.184 4.496 4.350 -0.064 0.000 0.285 102 T C -0.683 173.983 174.700 -0.057 0.000 1.028 102 T CA -1.755 60.314 62.100 -0.053 0.000 1.005 102 T CB 2.207 71.049 68.868 -0.043 0.000 1.157 102 T HN -0.215 8.004 8.240 -0.035 0.000 0.550 103 G N -1.203 107.555 108.800 -0.069 0.000 3.042 103 G HA2 0.327 4.413 3.960 -0.053 0.000 0.278 103 G HA3 0.327 4.359 3.960 -0.076 -0.118 0.278 103 G C -2.764 172.099 174.900 -0.061 0.000 1.371 103 G CA -1.717 43.344 45.100 -0.065 0.000 1.009 103 G HN -0.283 7.961 8.290 -0.076 0.000 0.523 104 P HA 0.081 4.464 4.420 -0.063 0.000 0.272 104 P C -1.720 175.528 177.300 -0.087 0.000 1.240 104 P CA -0.369 62.693 63.100 -0.062 0.000 0.791 104 P CB 1.933 33.605 31.700 -0.046 0.000 0.978 105 A N -1.438 121.308 122.820 -0.123 0.000 2.355 105 A HA 0.378 4.751 4.320 -0.163 -0.151 0.324 105 A C 0.131 177.589 177.584 -0.209 0.000 1.117 105 A CA -1.601 50.324 52.037 -0.186 0.000 0.785 105 A CB 3.016 21.861 19.000 -0.258 0.000 1.254 105 A HN 0.009 8.089 8.150 -0.118 0.000 0.453 106 T N -0.033 114.390 114.554 -0.219 0.000 2.899 106 T HA -0.008 4.267 4.350 -0.125 0.000 0.295 106 T C 0.122 174.656 174.700 -0.277 0.000 1.033 106 T CA -0.444 61.548 62.100 -0.180 0.000 1.084 106 T CB 1.129 69.929 68.868 -0.114 0.000 0.979 106 T HN 0.057 8.164 8.240 -0.222 0.000 0.532 107 D N 1.946 122.242 120.400 -0.172 0.000 2.351 107 D HA -0.284 4.226 4.640 -0.217 0.000 0.232 107 D C 0.272 176.472 176.300 -0.167 0.000 1.275 107 D CA 0.723 54.630 54.000 -0.156 0.000 0.882 107 D CB 0.804 41.594 40.800 -0.018 0.000 1.221 107 D HN 0.045 8.354 8.370 -0.102 0.000 0.485 108 W N -0.338 120.985 121.300 0.039 0.000 2.422 108 W HA -0.138 4.556 4.660 0.056 0.000 0.349 108 W C -0.386 176.172 176.519 0.065 0.000 1.062 108 W CA -0.889 56.484 57.345 0.047 0.000 1.497 108 W CB 0.060 29.537 29.460 0.028 0.000 1.407 108 W HN 0.035 8.298 8.180 0.138 0.000 0.393 109 L N 6.164 127.596 121.223 0.349 0.000 2.260 109 L HA 0.350 4.816 4.340 0.210 0.000 0.289 109 L C -1.314 175.741 176.870 0.308 0.000 1.057 109 L CA -1.054 53.944 54.840 0.263 0.000 0.811 109 L CB 1.833 44.012 42.059 0.200 0.000 1.184 109 L HN -0.195 8.241 8.230 0.344 0.000 0.429 110 S N 5.381 121.214 115.700 0.222 0.000 2.525 110 S HA 0.457 5.263 4.470 0.250 -0.186 0.278 110 S C -0.900 173.810 174.600 0.184 0.000 1.234 110 S CA -0.914 57.404 58.200 0.197 0.000 1.058 110 S CB 1.141 64.404 63.200 0.105 0.000 0.983 110 S HN 0.166 8.584 8.310 0.179 0.000 0.495 111 A N 4.678 127.641 122.820 0.237 0.000 2.359 111 A HA 0.318 4.692 4.320 0.090 0.000 0.303 111 A C -1.954 175.709 177.584 0.132 0.000 1.066 111 A CA -0.876 51.253 52.037 0.154 0.000 0.730 111 A CB 2.822 21.893 19.000 0.117 0.000 1.211 111 A HN 0.842 9.074 8.150 0.325 0.114 0.439 112 E N 5.851 126.071 120.200 0.032 0.000 2.115 112 E HA 0.243 4.786 4.350 0.049 -0.163 0.282 112 E C 0.053 176.583 176.600 -0.116 0.000 0.987 112 E CA -1.302 55.100 56.400 0.003 0.000 0.797 112 E CB 1.226 30.928 29.700 0.003 0.000 1.086 112 E HN 0.351 8.719 8.360 0.013 0.000 0.397 113 T N 5.208 119.713 114.554 -0.080 0.000 2.680 113 T HA -0.050 3.978 4.350 -0.538 0.000 0.314 113 T C -0.250 174.301 174.700 -0.248 0.000 1.045 113 T CA -0.270 61.674 62.100 -0.260 0.000 1.025 113 T CB 0.616 69.459 68.868 -0.042 0.000 1.000 113 T HN -0.320 7.957 8.240 0.062 0.000 0.535 114 F N -1.518 118.468 119.950 0.060 0.000 2.420 114 F HA -0.056 4.496 4.527 0.042 0.000 0.352 114 F C 0.827 176.654 175.800 0.044 0.000 1.108 114 F CA -0.552 57.474 58.000 0.044 0.000 1.162 114 F CB -0.201 38.817 39.000 0.031 0.000 1.118 114 F HN -0.019 8.039 8.300 -0.405 0.000 0.510 115 E N 1.036 121.363 120.200 0.211 0.000 2.284 115 E HA -0.473 4.017 4.350 0.107 -0.076 0.200 115 E C 0.182 176.854 176.600 0.121 0.000 1.008 115 E CA 2.595 59.073 56.400 0.130 0.000 0.829 115 E CB 0.380 30.138 29.700 0.097 0.000 0.744 115 E HN 0.660 9.155 8.360 0.224 0.000 0.491 116 S N -6.086 109.702 115.700 0.147 0.000 2.672 116 S HA -0.005 4.522 4.470 0.095 0.000 0.271 116 S C -1.993 172.670 174.600 0.103 0.000 1.171 116 S CA -1.162 57.099 58.200 0.102 0.000 0.817 116 S CB 1.550 64.785 63.200 0.058 0.000 1.150 116 S HN -0.685 7.695 8.310 0.201 0.050 0.478 117 D N 1.670 122.105 120.400 0.058 0.000 2.455 117 D HA -0.068 4.608 4.640 0.059 0.000 0.234 117 D C -1.765 174.513 176.300 -0.038 0.000 1.224 117 D CA 0.358 54.375 54.000 0.028 0.000 0.999 117 D CB -1.450 39.366 40.800 0.026 0.000 1.072 117 D HN 0.113 8.513 8.370 0.050 0.000 0.514 118 L N 3.497 124.645 121.223 -0.124 0.000 2.372 118 L HA 0.230 4.500 4.340 -0.116 0.000 0.274 118 L C -1.547 175.141 176.870 -0.304 0.000 0.988 118 L CA -0.454 54.276 54.840 -0.184 0.000 0.833 118 L CB 1.969 43.925 42.059 -0.171 0.000 1.236 118 L HN -0.406 7.731 8.230 -0.155 0.000 0.410 119 D N 5.278 125.562 120.400 -0.194 0.000 2.249 119 D HA 0.191 4.679 4.640 -0.254 0.000 0.246 119 D C -0.563 175.643 176.300 -0.157 0.000 1.114 119 D CA -0.071 53.818 54.000 -0.184 0.000 0.854 119 D CB 1.141 41.880 40.800 -0.102 0.000 1.132 119 D HN 0.056 8.347 8.370 -0.132 0.000 0.461 120 E N 1.485 121.583 120.200 -0.169 0.000 2.214 120 E HA 0.228 4.519 4.350 -0.098 0.000 0.274 120 E C -0.744 175.815 176.600 -0.069 0.000 0.977 120 E CA -0.490 55.843 56.400 -0.112 0.000 0.827 120 E CB 1.389 31.021 29.700 -0.113 0.000 1.130 120 E HN 0.234 8.469 8.360 -0.209 0.000 0.394 121 T N 0.644 115.169 114.554 -0.049 0.000 2.863 121 T HA 0.196 4.526 4.350 -0.033 0.000 0.285 121 T C -1.049 173.636 174.700 -0.025 0.000 1.009 121 T CA -0.386 61.693 62.100 -0.034 0.000 0.989 121 T CB 0.746 69.596 68.868 -0.031 0.000 1.004 121 T HN 0.029 8.240 8.240 -0.049 0.000 0.455 122 R N 5.643 126.132 120.500 -0.020 0.000 2.854 122 R HA 0.448 4.780 4.340 -0.014 0.000 0.271 122 R C -1.638 174.653 176.300 -0.014 0.000 0.996 122 R CA -0.789 55.302 56.100 -0.015 0.000 0.961 122 R CB 1.295 31.588 30.300 -0.011 0.000 1.182 122 R HN 0.486 8.743 8.270 -0.020 0.000 0.479 123 V N -0.900 119.006 119.914 -0.012 0.000 2.581 123 V HA 0.506 4.618 4.120 -0.013 0.000 0.303 123 V C -1.595 174.493 176.094 -0.011 0.000 1.041 123 V CA -2.415 59.878 62.300 -0.011 0.000 0.907 123 V CB 0.397 32.214 31.823 -0.010 0.000 0.994 123 V HN 0.353 8.536 8.190 -0.010 0.000 0.442 124 P HA 0.376 4.789 4.420 -0.012 0.000 0.288 124 P C -1.240 176.054 177.300 -0.009 0.000 1.291 124 P CA -0.152 62.941 63.100 -0.011 0.000 0.766 124 P CB 1.504 33.197 31.700 -0.012 0.000 1.242 125 E N -2.039 118.155 120.200 -0.009 0.000 2.393 125 E HA 0.245 4.591 4.350 -0.007 0.000 0.265 125 E C -0.994 175.602 176.600 -0.007 0.000 0.941 125 E CA -0.885 55.510 56.400 -0.007 0.000 0.801 125 E CB 2.355 32.051 29.700 -0.007 0.000 1.313 125 E HN 0.074 8.428 8.360 -0.010 0.000 0.435 126 V N -1.317 118.593 119.914 -0.006 0.000 2.785 126 V HA 0.293 4.409 4.120 -0.007 0.000 0.300 126 V C -0.391 175.700 176.094 -0.006 0.000 1.062 126 V CA -0.117 62.179 62.300 -0.006 0.000 1.029 126 V CB 0.768 32.588 31.823 -0.005 0.000 1.024 126 V HN 0.032 8.219 8.190 -0.006 0.000 0.477 127 S N 3.702 119.398 115.700 -0.006 0.000 2.614 127 S HA 0.187 4.653 4.470 -0.006 0.000 0.288 127 S C -0.386 174.211 174.600 -0.005 0.000 1.137 127 S CA -0.070 58.127 58.200 -0.006 0.000 0.992 127 S CB 1.003 64.198 63.200 -0.007 0.000 1.026 127 S HN 0.151 8.457 8.310 -0.006 0.000 0.486 128 G N 5.520 114.317 108.800 -0.005 0.000 2.389 128 G HA2 0.310 4.267 3.960 -0.004 0.000 0.328 128 G HA3 0.310 4.267 3.960 -0.004 0.000 0.328 128 G C -2.170 172.728 174.900 -0.004 0.000 1.133 128 G CA -0.965 44.132 45.100 -0.004 0.000 0.891 128 G HN 0.180 8.467 8.290 -0.005 0.000 0.485 129 P HA 0.211 4.628 4.420 -0.005 0.000 0.288 129 P C -1.405 175.893 177.300 -0.004 0.000 1.291 129 P CA -0.504 62.594 63.100 -0.004 0.000 0.766 129 P CB 0.777 32.474 31.700 -0.004 0.000 1.242 130 S N -2.693 113.004 115.700 -0.004 0.000 2.627 130 S HA 0.602 5.070 4.470 -0.003 0.000 0.268 130 S C -1.575 173.023 174.600 -0.003 0.000 1.130 130 S CA -0.678 57.520 58.200 -0.003 0.000 0.819 130 S CB 0.994 64.192 63.200 -0.003 0.000 1.100 130 S HN 0.093 8.401 8.310 -0.004 0.000 0.465 131 S N -0.655 115.044 115.700 -0.003 0.000 2.732 131 S HA 0.963 5.431 4.470 -0.003 0.000 0.293 131 S C -0.997 173.602 174.600 -0.002 0.000 1.159 131 S CA -0.717 57.481 58.200 -0.002 0.000 0.847 131 S CB 1.644 64.842 63.200 -0.002 0.000 1.169 131 S HN 0.807 9.116 8.310 -0.002 0.000 0.501 132 G N 0.000 108.799 108.800 -0.002 0.000 5.446 132 G HA2 0.000 nan 3.960 nan 0.000 0.244 132 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 132 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 132 G HN 0.000 8.289 8.290 -0.002 0.000 0.925