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 2l6n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GMTPQSDTPK VTGLKLKRKS RQLEISFDNG QQFTLSCELL RVYSPSAEVH DATA SEQUENCE GHGNPVLVTH KKNVNINAIT PVGNYAVKLV FDDGHDTGLY SWKVLYDLAS DATA SEQUENCE NQVDLWENYL ARLRAAKASR EPLIDMAVKY HT 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 M N 0.491 120.094 119.600 0.005 0.000 2.246 2 M HA 0.082 4.565 4.480 0.006 0.000 0.327 2 M C -0.142 176.162 176.300 0.007 0.000 1.090 2 M CA 0.420 55.724 55.300 0.006 0.000 1.087 2 M CB 0.017 32.620 32.600 0.005 0.000 1.587 2 M HN -0.154 8.138 8.290 0.004 0.000 0.444 3 T N 0.610 115.169 114.554 0.008 0.000 2.813 3 T HA 0.265 4.621 4.350 0.011 0.000 0.297 3 T C -1.595 173.111 174.700 0.010 0.000 1.036 3 T CA -1.219 60.887 62.100 0.010 0.000 1.044 3 T CB -0.382 68.492 68.868 0.010 0.000 0.993 3 T HN 0.090 8.335 8.240 0.007 0.000 0.535 4 P HA 0.239 4.665 4.420 0.010 0.000 0.277 4 P C -0.586 176.725 177.300 0.020 0.000 1.271 4 P CA -0.366 62.743 63.100 0.014 0.000 0.795 4 P CB 1.240 32.949 31.700 0.015 0.000 1.101 5 Q N -1.353 118.460 119.800 0.022 0.000 2.246 5 Q HA 0.100 4.455 4.340 0.026 0.000 0.202 5 Q C -0.975 175.051 176.000 0.043 0.000 0.883 5 Q CA -0.654 55.166 55.803 0.028 0.000 0.952 5 Q CB 0.048 28.799 28.738 0.022 0.000 1.078 5 Q HN 0.068 8.349 8.270 0.019 0.000 0.493 6 S N -1.570 114.161 115.700 0.052 0.000 3.682 6 S HA -0.263 4.256 4.470 0.081 0.000 0.354 6 S C -0.985 173.670 174.600 0.092 0.000 1.034 6 S CA 0.452 58.700 58.200 0.079 0.000 1.084 6 S CB -0.508 62.748 63.200 0.093 0.000 0.903 6 S HN -0.140 8.107 8.310 0.042 0.089 0.470 7 D N -1.537 118.902 120.400 0.065 0.000 2.344 7 D HA 0.071 4.750 4.640 0.066 0.000 0.242 7 D C -0.373 175.959 176.300 0.052 0.000 1.159 7 D CA 0.106 54.139 54.000 0.056 0.000 0.859 7 D CB -0.173 40.644 40.800 0.029 0.000 0.925 7 D HN -0.073 8.312 8.370 0.048 0.013 0.510 8 T N 0.535 115.141 114.554 0.087 0.000 2.906 8 T HA -0.081 4.288 4.350 0.031 0.000 0.320 8 T C -1.364 173.353 174.700 0.029 0.000 1.088 8 T CA -1.676 60.474 62.100 0.084 0.000 1.120 8 T CB -0.105 68.891 68.868 0.212 0.000 1.000 8 T HN -0.668 7.495 8.240 0.115 0.146 0.550 9 P HA -0.110 4.227 4.420 -0.139 0.000 0.271 9 P C -1.621 175.631 177.300 -0.079 0.000 1.244 9 P CA -0.244 62.667 63.100 -0.315 0.000 0.793 9 P CB 0.714 31.924 31.700 -0.817 0.000 0.984 10 K N -1.478 118.924 120.400 0.004 0.000 2.244 10 K HA 0.140 4.231 4.320 -0.382 0.000 0.260 10 K C -0.653 175.775 176.600 -0.287 0.000 0.951 10 K CA -1.239 54.961 56.287 -0.145 0.000 0.826 10 K CB 1.742 34.270 32.500 0.046 0.000 1.108 10 K HN 0.061 8.295 8.250 -0.027 0.000 0.433 11 V N 3.599 122.845 119.914 -1.113 0.000 2.585 11 V HA -0.134 3.686 4.120 -0.764 -0.159 0.296 11 V C 0.639 176.363 176.094 -0.616 0.000 1.035 11 V CA 1.092 62.771 62.300 -1.035 0.000 1.084 11 V CB 0.153 30.986 31.823 -1.649 0.000 0.953 11 V HN 0.504 7.204 8.190 -2.483 0.000 0.483 12 T N 3.772 118.084 114.554 -0.404 0.000 3.209 12 T HA 0.200 4.428 4.350 -0.204 0.000 0.295 12 T C -0.263 174.301 174.700 -0.227 0.000 0.977 12 T CA -0.575 61.381 62.100 -0.240 0.000 0.922 12 T CB 1.028 69.807 68.868 -0.148 0.000 1.152 12 T HN 0.697 8.564 8.240 -0.431 0.115 0.527 13 G N 1.244 109.861 108.800 -0.304 0.000 2.755 13 G HA2 0.218 4.062 3.960 -0.193 0.000 0.297 13 G HA3 0.218 4.032 3.960 -0.243 0.000 0.297 13 G C -3.147 171.572 174.900 -0.302 0.000 1.441 13 G CA 0.607 45.554 45.100 -0.256 0.000 0.964 13 G HN -0.649 7.392 8.290 -0.416 0.000 0.540 14 L N 1.271 122.360 121.223 -0.224 0.000 2.505 14 L HA 0.857 5.243 4.340 -0.261 -0.202 0.266 14 L C -1.298 175.475 176.870 -0.163 0.000 0.954 14 L CA -0.838 53.875 54.840 -0.211 0.000 0.852 14 L CB 4.128 46.084 42.059 -0.171 0.000 1.282 14 L HN 0.269 8.392 8.230 -0.177 0.000 0.403 15 K N 2.603 122.907 120.400 -0.161 0.000 2.444 15 K HA 0.439 4.693 4.320 -0.110 0.000 0.252 15 K C -2.204 174.325 176.600 -0.117 0.000 0.993 15 K CA -2.100 54.112 56.287 -0.125 0.000 0.847 15 K CB 4.649 37.079 32.500 -0.117 0.000 1.340 15 K HN 0.575 8.611 8.250 -0.185 0.104 0.446 16 L N 0.565 121.732 121.223 -0.094 0.000 2.319 16 L HA 0.442 4.727 4.340 -0.093 0.000 0.267 16 L C -0.511 176.319 176.870 -0.066 0.000 1.011 16 L CA -1.711 53.078 54.840 -0.084 0.000 0.818 16 L CB 3.274 45.286 42.059 -0.077 0.000 1.316 16 L HN 0.175 8.355 8.230 -0.084 0.000 0.432 17 K N 1.982 122.348 120.400 -0.058 0.000 2.814 17 K HA 0.364 4.659 4.320 -0.042 0.000 0.205 17 K C 0.191 176.769 176.600 -0.036 0.000 1.093 17 K CA -0.751 55.509 56.287 -0.045 0.000 1.035 17 K CB 0.417 32.890 32.500 -0.044 0.000 1.220 17 K HN 0.682 8.896 8.250 -0.061 0.000 0.576 18 R N 3.200 123.682 120.500 -0.030 0.000 2.159 18 R HA -0.383 4.010 4.340 -0.016 -0.063 0.237 18 R C 0.613 176.903 176.300 -0.016 0.000 1.131 18 R CA 2.968 59.057 56.100 -0.019 0.000 0.982 18 R CB -0.862 29.431 30.300 -0.013 0.000 0.868 18 R HN 0.376 8.627 8.270 -0.032 0.000 0.453 19 K N 0.012 120.400 120.400 -0.019 0.000 2.077 19 K HA -0.235 4.077 4.320 -0.012 0.000 0.213 19 K C 0.824 177.414 176.600 -0.018 0.000 1.051 19 K CA 2.370 58.647 56.287 -0.016 0.000 0.929 19 K CB -1.083 31.406 32.500 -0.018 0.000 0.715 19 K HN 0.173 8.374 8.250 -0.022 0.035 0.451 20 S N -2.915 112.770 115.700 -0.025 0.000 2.941 20 S HA 0.176 4.629 4.470 -0.028 0.000 0.251 20 S C -1.559 173.015 174.600 -0.043 0.000 1.029 20 S CA -1.109 57.072 58.200 -0.032 0.000 1.062 20 S CB 1.265 64.445 63.200 -0.033 0.000 0.977 20 S HN -0.556 7.735 8.310 -0.029 0.002 0.552 21 R N -2.807 117.673 120.500 -0.033 0.000 3.627 21 R HA -0.416 3.916 4.340 -0.014 0.000 0.281 21 R C -1.905 174.368 176.300 -0.045 0.000 1.140 21 R CA 1.146 57.228 56.100 -0.030 0.000 0.761 21 R CB -3.155 27.125 30.300 -0.033 0.000 1.181 21 R HN -0.438 7.699 8.270 -0.024 0.118 0.472 22 Q N -4.095 115.675 119.800 -0.050 0.000 2.359 22 Q HA 0.878 5.311 4.340 -0.064 -0.131 0.275 22 Q C -1.975 173.987 176.000 -0.063 0.000 1.082 22 Q CA -1.513 54.254 55.803 -0.060 0.000 0.849 22 Q CB 5.132 33.832 28.738 -0.063 0.000 1.377 22 Q HN -0.595 7.635 8.270 -0.046 0.013 0.452 23 L N -0.334 120.846 121.223 -0.071 0.000 2.401 23 L HA 0.647 5.039 4.340 -0.101 -0.112 0.266 23 L C -2.624 174.187 176.870 -0.097 0.000 0.991 23 L CA -1.194 53.588 54.840 -0.097 0.000 0.818 23 L CB 4.167 46.150 42.059 -0.126 0.000 1.321 23 L HN 0.789 8.982 8.230 -0.061 0.000 0.413 24 E N 3.098 123.218 120.200 -0.134 0.000 2.207 24 E HA 0.871 5.316 4.350 -0.144 -0.181 0.270 24 E C -0.856 175.575 176.600 -0.282 0.000 0.927 24 E CA -1.853 54.443 56.400 -0.174 0.000 0.799 24 E CB 3.772 33.379 29.700 -0.155 0.000 1.172 24 E HN 0.788 8.951 8.360 -0.140 0.113 0.404 25 I N 2.095 122.393 120.570 -0.453 0.000 2.730 25 I HA 0.491 4.486 4.170 -0.556 -0.159 0.298 25 I C -1.827 173.807 176.117 -0.805 0.000 1.089 25 I CA -1.250 59.623 61.300 -0.711 0.000 1.041 25 I CB 4.809 42.194 38.000 -1.026 0.000 1.235 25 I HN 0.601 8.543 8.210 -0.446 0.000 0.423 26 S N 1.863 117.127 115.700 -0.728 0.000 2.548 26 S HA 0.739 5.015 4.470 -0.605 -0.169 0.286 26 S C -1.138 173.082 174.600 -0.634 0.000 1.098 26 S CA -2.000 55.846 58.200 -0.591 0.000 0.930 26 S CB 2.650 65.646 63.200 -0.340 0.000 1.070 26 S HN 0.298 8.121 8.310 -0.676 0.082 0.480 27 F N 2.220 121.932 119.950 -0.395 0.000 2.557 27 F HA 0.352 4.783 4.527 -0.395 -0.142 0.336 27 F C 1.006 176.673 175.800 -0.221 0.000 1.058 27 F CA -0.884 56.919 58.000 -0.329 0.000 0.988 27 F CB 3.082 41.915 39.000 -0.277 0.000 1.275 27 F HN 0.642 8.829 8.300 -0.187 0.000 0.488 28 D N -0.150 120.289 120.400 0.065 0.000 2.319 28 D HA 0.003 4.632 4.640 -0.020 0.000 0.230 28 D C -0.263 176.036 176.300 -0.002 0.000 1.094 28 D CA 0.870 54.870 54.000 -0.001 0.000 0.856 28 D CB 0.078 40.869 40.800 -0.015 0.000 0.915 28 D HN 0.002 8.433 8.370 0.102 0.000 0.517 29 N N -2.483 116.222 118.700 0.007 0.000 2.205 29 N HA 0.051 4.784 4.740 -0.011 0.000 0.201 29 N C 0.763 176.281 175.510 0.014 0.000 1.128 29 N CA -0.296 52.750 53.050 -0.007 0.000 0.867 29 N CB 0.105 38.565 38.487 -0.046 0.000 0.996 29 N HN -0.254 8.062 8.380 0.052 0.095 0.503 30 G N -0.150 108.662 108.800 0.020 0.000 2.325 30 G HA2 -0.409 3.552 3.960 0.001 0.000 0.248 30 G HA3 -0.409 3.561 3.960 0.016 0.000 0.248 30 G C -1.295 173.631 174.900 0.044 0.000 1.108 30 G CA 0.103 45.214 45.100 0.018 0.000 0.881 30 G HN -0.229 8.072 8.290 0.019 0.000 0.494 31 Q N -1.974 117.863 119.800 0.063 0.000 2.389 31 Q HA 0.290 4.680 4.340 0.083 0.000 0.277 31 Q C -2.046 173.923 176.000 -0.052 0.000 1.082 31 Q CA -1.042 54.815 55.803 0.090 0.000 0.810 31 Q CB 3.991 32.863 28.738 0.224 0.000 1.374 31 Q HN -0.080 8.220 8.270 0.050 0.000 0.422 32 Q N 0.919 120.667 119.800 -0.087 0.000 2.456 32 Q HA 0.892 5.000 4.340 -0.648 -0.157 0.284 32 Q C -1.106 174.830 176.000 -0.106 0.000 1.061 32 Q CA -1.134 54.486 55.803 -0.305 0.000 0.799 32 Q CB 4.268 32.887 28.738 -0.200 0.000 1.445 32 Q HN 0.185 8.481 8.270 0.045 0.000 0.411 33 F N -3.603 116.258 119.950 -0.149 0.000 2.831 33 F HA 0.466 4.955 4.527 -0.063 0.000 0.318 33 F C -2.363 173.370 175.800 -0.112 0.000 1.174 33 F CA -1.225 56.715 58.000 -0.101 0.000 0.918 33 F CB 1.763 40.717 39.000 -0.076 0.000 1.364 33 F HN 0.486 8.400 8.300 -0.643 0.000 0.475 34 T N 0.742 115.413 114.554 0.195 0.000 2.912 34 T HA 0.757 5.305 4.350 0.029 -0.181 0.299 34 T C -1.140 173.606 174.700 0.077 0.000 1.052 34 T CA -0.170 61.973 62.100 0.072 0.000 0.996 34 T CB 2.774 71.647 68.868 0.007 0.000 1.070 34 T HN -0.032 8.353 8.240 0.241 0.000 0.465 35 L N 1.961 123.204 121.223 0.033 0.000 2.371 35 L HA 0.498 4.822 4.340 -0.025 0.000 0.262 35 L C -1.806 175.030 176.870 -0.056 0.000 1.006 35 L CA -1.193 53.644 54.840 -0.004 0.000 0.818 35 L CB 4.841 46.925 42.059 0.041 0.000 1.354 35 L HN 0.848 9.084 8.230 0.009 0.000 0.415 36 S N 0.578 116.211 115.700 -0.111 0.000 2.523 36 S HA 0.330 4.717 4.470 -0.138 0.000 0.275 36 S C 1.181 175.737 174.600 -0.074 0.000 1.281 36 S CA -0.204 57.901 58.200 -0.158 0.000 1.050 36 S CB 0.589 63.582 63.200 -0.346 0.000 0.937 36 S HN 0.304 8.539 8.310 -0.125 0.000 0.492 37 C N 5.470 124.753 119.300 -0.029 0.000 2.419 37 C HA -0.425 4.121 4.460 0.144 0.000 0.281 37 C C 1.372 176.418 174.990 0.094 0.000 1.336 37 C CA 4.702 63.776 59.018 0.093 0.000 1.770 37 C CB -0.644 27.167 27.740 0.119 0.000 1.929 37 C HN 0.908 9.104 8.230 -0.056 0.000 0.509 38 E N -0.084 120.091 120.200 -0.042 0.000 2.031 38 E HA -0.347 3.980 4.350 -0.038 0.000 0.193 38 E C 1.861 178.435 176.600 -0.043 0.000 0.994 38 E CA 3.458 59.816 56.400 -0.070 0.000 0.800 38 E CB -0.731 28.873 29.700 -0.160 0.000 0.752 38 E HN 0.063 8.345 8.360 -0.106 0.015 0.447 39 L N -0.265 120.902 121.223 -0.093 0.000 2.012 39 L HA -0.374 3.970 4.340 0.006 0.000 0.210 39 L C 1.668 178.628 176.870 0.150 0.000 1.073 39 L CA 3.584 58.427 54.840 0.005 0.000 0.748 39 L CB -0.191 41.847 42.059 -0.035 0.000 0.891 39 L HN -0.337 7.772 8.230 -0.201 0.000 0.431 40 L N -3.253 118.091 121.223 0.202 0.000 2.021 40 L HA -0.405 4.199 4.340 0.440 0.000 0.215 40 L C 1.783 178.947 176.870 0.489 0.000 1.074 40 L CA 3.649 58.729 54.840 0.401 0.000 0.760 40 L CB -0.809 41.472 42.059 0.370 0.000 0.889 40 L HN -0.038 8.266 8.230 0.124 0.000 0.433 41 R N -3.983 116.715 120.500 0.329 0.000 2.140 41 R HA -0.133 4.387 4.340 0.300 0.000 0.213 41 R C 1.402 177.717 176.300 0.026 0.000 1.059 41 R CA 1.254 57.421 56.100 0.112 0.000 1.000 41 R CB -0.009 30.038 30.300 -0.421 0.000 0.910 41 R HN -0.791 7.620 8.270 0.235 0.000 0.455 42 V N -4.887 115.029 119.914 0.002 0.000 2.283 42 V HA -0.216 3.880 4.120 -0.040 0.000 0.243 42 V C 1.846 177.977 176.094 0.062 0.000 1.039 42 V CA 3.199 65.468 62.300 -0.050 0.000 1.016 42 V CB 0.170 31.809 31.823 -0.306 0.000 0.650 42 V HN -0.527 7.671 8.190 0.013 0.000 0.449 43 Y N 1.552 121.901 120.300 0.082 0.000 2.994 43 Y HA 0.048 4.740 4.550 0.238 0.000 0.393 43 Y C -0.943 175.034 175.900 0.129 0.000 1.118 43 Y CA -1.075 57.130 58.100 0.176 0.000 1.906 43 Y CB -2.366 36.224 38.460 0.218 0.000 1.925 43 Y HN -0.031 8.389 8.280 0.233 0.000 0.446 44 S N 0.885 116.708 115.700 0.204 0.000 2.576 44 S HA 0.024 4.520 4.470 0.043 0.000 0.272 44 S C -1.012 173.654 174.600 0.109 0.000 1.352 44 S CA -0.629 57.632 58.200 0.101 0.000 1.021 44 S CB 0.439 63.673 63.200 0.058 0.000 0.887 44 S HN -0.599 7.698 8.310 0.127 0.089 0.542 45 P HA -0.021 4.482 4.420 0.138 0.000 0.242 45 P C -1.911 175.424 177.300 0.058 0.000 1.197 45 P CA 0.413 63.547 63.100 0.057 0.000 0.765 45 P CB 0.297 31.986 31.700 -0.018 0.000 0.936 46 S N -4.677 111.042 115.700 0.031 0.000 2.578 46 S HA 0.106 4.758 4.470 0.032 -0.163 0.272 46 S C -2.231 172.379 174.600 0.017 0.000 1.145 46 S CA -1.026 57.187 58.200 0.022 0.000 0.835 46 S CB 1.614 64.813 63.200 -0.002 0.000 1.104 46 S HN -0.979 7.262 8.310 0.017 0.079 0.458 47 A N 2.628 125.457 122.820 0.014 0.000 1.758 47 A HA 0.376 4.718 4.320 0.037 0.000 0.172 47 A C -0.952 176.642 177.584 0.018 0.000 1.924 47 A CA 0.764 52.813 52.037 0.019 0.000 1.449 47 A CB 1.282 20.285 19.000 0.006 0.000 1.075 47 A HN 0.493 8.649 8.150 0.011 0.000 0.777 48 E N -0.841 119.364 120.200 0.009 0.000 3.786 48 E HA 0.147 4.511 4.350 0.023 0.000 0.215 48 E C -1.624 174.982 176.600 0.011 0.000 1.188 48 E CA -0.494 55.914 56.400 0.013 0.000 1.248 48 E CB -0.252 29.451 29.700 0.005 0.000 1.260 48 E HN 0.110 8.470 8.360 -0.000 0.000 0.426 49 V N 0.377 120.306 119.914 0.026 0.000 3.050 49 V HA 0.074 4.183 4.120 -0.019 0.000 0.223 49 V C -0.351 175.812 176.094 0.116 0.000 1.162 49 V CA 0.426 62.740 62.300 0.024 0.000 1.247 49 V CB 1.459 33.292 31.823 0.018 0.000 1.125 49 V HN -0.423 7.732 8.190 0.030 0.053 0.508 50 H N -3.472 115.571 119.070 -0.045 0.000 2.377 50 H HA -0.015 4.509 4.556 -0.054 0.000 0.169 50 H C -0.047 175.194 175.328 -0.145 0.000 1.026 50 H CA -0.043 55.969 56.048 -0.060 0.000 0.654 50 H CB 1.805 31.554 29.762 -0.022 0.000 1.405 50 H HN 0.294 8.629 8.280 0.092 0.000 0.472 51 G N -0.733 107.989 108.800 -0.130 0.000 2.561 51 G HA2 -0.277 3.493 3.960 -0.317 0.000 0.203 51 G HA3 -0.277 3.235 3.960 -0.747 0.000 0.203 51 G C -1.167 173.456 174.900 -0.461 0.000 1.101 51 G CA 0.407 45.245 45.100 -0.436 0.000 0.711 51 G HN -0.453 7.809 8.290 -0.047 0.000 0.511 52 H N 0.504 119.604 119.070 0.049 0.000 3.230 52 H HA 0.303 4.875 4.556 0.027 0.000 0.259 52 H C -0.818 174.539 175.328 0.049 0.000 1.195 52 H CA -1.447 54.625 56.048 0.040 0.000 1.112 52 H CB 0.995 30.779 29.762 0.037 0.000 1.638 52 H HN 0.057 8.279 8.280 -0.096 0.000 0.624 53 G N -0.069 108.806 108.800 0.126 0.000 2.563 53 G HA2 -0.007 4.013 3.960 0.100 0.000 0.283 53 G HA3 -0.007 3.995 3.960 0.069 0.000 0.283 53 G C -1.267 173.675 174.900 0.071 0.000 1.309 53 G CA -0.935 44.219 45.100 0.091 0.000 1.022 53 G HN -0.098 8.243 8.290 0.085 0.000 0.501 54 N N -1.757 116.971 118.700 0.046 0.000 2.415 54 N HA -0.082 4.692 4.740 0.057 0.000 0.248 54 N C -1.260 174.237 175.510 -0.022 0.000 1.271 54 N CA -1.203 51.858 53.050 0.019 0.000 0.913 54 N CB -0.554 37.930 38.487 -0.005 0.000 1.129 54 N HN 0.009 8.411 8.380 0.036 0.000 0.444 55 P HA -0.041 4.363 4.420 -0.027 0.000 0.289 55 P C -1.309 175.945 177.300 -0.076 0.000 1.299 55 P CA -0.465 62.594 63.100 -0.068 0.000 0.766 55 P CB 0.774 32.419 31.700 -0.091 0.000 1.226 56 V N -1.840 118.047 119.914 -0.044 0.000 3.262 56 V HA 0.094 4.183 4.120 -0.051 0.000 0.313 56 V C -0.410 175.673 176.094 -0.018 0.000 1.070 56 V CA -1.517 60.761 62.300 -0.037 0.000 1.049 56 V CB 1.462 33.272 31.823 -0.023 0.000 1.157 56 V HN 0.025 8.199 8.190 -0.027 0.000 0.454 57 L N 4.211 125.419 121.223 -0.025 0.000 2.369 57 L HA 0.075 4.417 4.340 0.003 0.000 0.279 57 L C -1.120 175.787 176.870 0.062 0.000 1.108 57 L CA -0.176 54.664 54.840 0.000 0.000 0.852 57 L CB -0.941 41.084 42.059 -0.056 0.000 1.169 57 L HN 0.067 8.274 8.230 -0.038 0.000 0.452 58 V N 4.993 125.012 119.914 0.175 0.000 3.046 58 V HA 0.311 4.459 4.120 0.047 0.000 0.316 58 V C -1.045 175.134 176.094 0.141 0.000 1.104 58 V CA -2.252 60.115 62.300 0.111 0.000 1.006 58 V CB 2.690 34.550 31.823 0.062 0.000 1.058 58 V HN 0.206 8.616 8.190 0.366 0.000 0.440 59 T N -2.311 112.280 114.554 0.061 0.000 2.810 59 T HA 0.161 4.529 4.350 0.029 0.000 0.277 59 T C 0.389 175.171 174.700 0.137 0.000 0.973 59 T CA -1.546 60.578 62.100 0.041 0.000 0.949 59 T CB 1.382 70.233 68.868 -0.030 0.000 1.075 59 T HN -0.182 8.073 8.240 0.025 0.000 0.537 60 H N -0.254 118.854 119.070 0.063 0.000 2.767 60 H HA -0.136 4.506 4.556 0.143 0.000 0.380 60 H C -0.075 175.268 175.328 0.025 0.000 1.409 60 H CA 0.380 56.485 56.048 0.094 0.000 1.463 60 H CB 0.649 30.488 29.762 0.128 0.000 1.514 60 H HN 0.294 8.539 8.280 -0.058 0.000 0.619 61 K N -1.013 119.473 120.400 0.143 0.000 2.393 61 K HA 0.100 4.441 4.320 0.034 0.000 0.241 61 K C -0.234 176.411 176.600 0.074 0.000 1.055 61 K CA -1.041 55.277 56.287 0.051 0.000 0.951 61 K CB 1.223 33.707 32.500 -0.027 0.000 1.285 61 K HN 0.072 8.512 8.250 0.154 -0.098 0.500 62 K N -4.775 115.648 120.400 0.039 0.000 2.286 62 K HA 0.126 4.634 4.320 0.063 -0.150 0.203 62 K C -0.364 176.255 176.600 0.031 0.000 1.078 62 K CA 0.607 56.920 56.287 0.043 0.000 0.957 62 K CB 1.727 34.245 32.500 0.030 0.000 1.018 62 K HN 0.530 8.789 8.250 0.017 0.000 0.484 63 N N -2.342 116.372 118.700 0.023 0.000 2.968 63 N HA 0.061 4.811 4.740 0.017 0.000 0.192 63 N C -0.843 174.686 175.510 0.032 0.000 1.357 63 N CA -0.306 52.758 53.050 0.022 0.000 1.069 63 N CB 0.309 38.808 38.487 0.021 0.000 1.596 63 N HN -0.443 7.949 8.380 0.020 0.000 0.588 64 V N 0.039 119.974 119.914 0.036 0.000 3.032 64 V HA -0.327 3.838 4.120 0.075 0.000 0.307 64 V C -1.499 174.661 176.094 0.109 0.000 1.097 64 V CA 0.923 63.269 62.300 0.077 0.000 1.191 64 V CB 1.079 32.936 31.823 0.057 0.000 0.964 64 V HN -0.214 7.989 8.190 0.022 0.000 0.494 65 N N 1.939 120.735 118.700 0.160 0.000 2.934 65 N HA 0.225 5.023 4.740 0.097 0.000 0.253 65 N C -1.924 173.661 175.510 0.126 0.000 1.466 65 N CA -0.761 52.358 53.050 0.115 0.000 0.858 65 N CB 3.110 41.631 38.487 0.056 0.000 1.459 65 N HN -0.271 8.243 8.380 0.224 0.000 0.532 66 I N 0.200 120.777 120.570 0.010 0.000 2.437 66 I HA 0.403 4.697 4.170 -0.107 -0.189 0.298 66 I C -0.263 175.828 176.117 -0.043 0.000 0.984 66 I CA -0.171 61.080 61.300 -0.081 0.000 1.214 66 I CB 2.486 40.380 38.000 -0.178 0.000 1.365 66 I HN 0.335 8.543 8.210 -0.004 0.000 0.469 67 N N 4.999 123.671 118.700 -0.045 0.000 2.227 67 N HA 0.092 4.824 4.740 -0.013 0.000 0.196 67 N C -1.218 174.271 175.510 -0.036 0.000 1.142 67 N CA -0.670 52.367 53.050 -0.021 0.000 0.887 67 N CB 2.339 40.831 38.487 0.009 0.000 1.022 67 N HN 0.626 8.965 8.380 -0.070 0.000 0.500 68 A N -1.473 121.309 122.820 -0.063 0.000 2.569 68 A HA 0.203 4.491 4.320 -0.052 0.000 0.292 68 A C -2.745 174.786 177.584 -0.088 0.000 1.032 68 A CA 0.048 52.049 52.037 -0.060 0.000 0.669 68 A CB 1.709 20.686 19.000 -0.038 0.000 1.290 68 A HN -0.631 7.463 8.150 -0.094 0.000 0.422 69 I N 0.461 120.988 120.570 -0.071 0.000 2.433 69 I HA 0.805 5.116 4.170 -0.089 -0.195 0.292 69 I C -0.511 175.588 176.117 -0.030 0.000 1.001 69 I CA -1.080 60.180 61.300 -0.067 0.000 1.119 69 I CB 3.378 41.337 38.000 -0.068 0.000 1.289 69 I HN 0.230 8.408 8.210 -0.054 0.000 0.438 70 T N 8.238 122.783 114.554 -0.015 0.000 2.937 70 T HA 0.488 4.843 4.350 0.009 0.000 0.297 70 T C -2.385 172.329 174.700 0.024 0.000 0.991 70 T CA -2.254 59.849 62.100 0.005 0.000 0.990 70 T CB 1.355 70.224 68.868 0.000 0.000 0.991 70 T HN 0.443 8.669 8.240 -0.023 0.000 0.440 71 P HA 0.485 5.107 4.420 0.064 -0.164 0.274 71 P C -1.656 175.672 177.300 0.047 0.000 1.246 71 P CA -1.031 62.109 63.100 0.067 0.000 0.795 71 P CB 1.076 32.843 31.700 0.112 0.000 1.006 72 V N -0.160 119.780 119.914 0.044 0.000 2.733 72 V HA 0.169 4.325 4.120 0.061 0.000 0.306 72 V C 0.467 176.655 176.094 0.158 0.000 1.084 72 V CA -0.915 61.424 62.300 0.064 0.000 0.905 72 V CB 3.098 34.936 31.823 0.025 0.000 1.010 72 V HN 0.419 8.524 8.190 0.019 0.096 0.424 73 G N 8.172 117.063 108.800 0.152 0.000 2.212 73 G HA2 -0.370 3.597 3.960 0.012 0.000 0.267 73 G HA3 -0.370 3.702 3.960 0.188 0.000 0.267 73 G C 0.099 175.060 174.900 0.101 0.000 1.002 73 G CA 1.423 46.594 45.100 0.118 0.000 0.729 73 G HN 0.473 8.819 8.290 0.094 0.000 0.517 74 N N -4.203 114.588 118.700 0.152 0.000 2.765 74 N HA -0.470 4.386 4.740 0.193 0.000 0.248 74 N C -1.212 174.500 175.510 0.337 0.000 1.063 74 N CA 2.127 55.293 53.050 0.194 0.000 0.862 74 N CB -0.555 38.007 38.487 0.125 0.000 1.145 74 N HN 0.364 8.755 8.380 0.137 0.071 0.581 75 Y N -7.360 112.910 120.300 -0.051 0.000 2.610 75 Y HA 0.225 4.873 4.550 0.163 0.000 0.254 75 Y C -3.063 172.091 175.900 -1.244 0.000 1.110 75 Y CA -2.566 55.364 58.100 -0.283 0.000 1.238 75 Y CB 0.710 39.074 38.460 -0.160 0.000 1.322 75 Y HN -0.386 8.096 8.280 0.458 0.073 0.547 76 A N -2.161 120.055 122.820 -1.007 0.000 2.581 76 A HA 0.663 4.018 4.320 -1.763 -0.093 0.290 76 A C -2.959 174.357 177.584 -0.447 0.000 1.119 76 A CA -0.802 50.567 52.037 -1.114 0.000 0.670 76 A CB 3.572 22.069 19.000 -0.838 0.000 1.280 76 A HN -0.576 7.362 8.150 -0.353 0.000 0.425 77 V N -5.624 114.173 119.914 -0.194 0.000 2.841 77 V HA 0.757 5.037 4.120 0.006 -0.156 0.310 77 V C -1.190 174.945 176.094 0.068 0.000 1.090 77 V CA -2.480 59.825 62.300 0.008 0.000 0.930 77 V CB 3.790 35.670 31.823 0.095 0.000 1.014 77 V HN 0.186 8.264 8.190 -0.188 0.000 0.425 78 K N 4.291 124.717 120.400 0.043 0.000 2.270 78 K HA 0.121 4.671 4.320 0.130 -0.152 0.276 78 K C -1.035 175.546 176.600 -0.031 0.000 1.023 78 K CA 0.156 56.474 56.287 0.051 0.000 0.955 78 K CB 1.262 33.770 32.500 0.013 0.000 0.975 78 K HN 0.670 8.821 8.250 0.019 0.110 0.471 79 L N 3.622 124.786 121.223 -0.098 0.000 2.462 79 L HA 0.429 4.753 4.340 -0.273 -0.147 0.255 79 L C -0.563 176.065 176.870 -0.404 0.000 1.076 79 L CA -1.368 53.272 54.840 -0.333 0.000 0.920 79 L CB 0.440 42.105 42.059 -0.656 0.000 1.214 79 L HN 0.287 8.534 8.230 0.029 0.000 0.472 80 V N -0.774 119.006 119.914 -0.223 0.000 2.572 80 V HA 0.159 4.254 4.120 -0.041 0.000 0.291 80 V C -1.533 174.500 176.094 -0.101 0.000 1.039 80 V CA -0.922 61.316 62.300 -0.104 0.000 1.055 80 V CB 0.800 32.607 31.823 -0.026 0.000 0.969 80 V HN -0.021 8.069 8.190 -0.166 0.000 0.482 81 F N 7.411 127.406 119.950 0.075 0.000 2.410 81 F HA 0.463 5.196 4.527 0.052 -0.175 0.349 81 F C 0.829 176.667 175.800 0.062 0.000 1.117 81 F CA -0.186 57.861 58.000 0.078 0.000 1.104 81 F CB 1.237 40.316 39.000 0.133 0.000 1.122 81 F HN 0.253 8.659 8.300 0.365 0.113 0.483 82 D N 5.425 125.967 120.400 0.236 0.000 2.264 82 D HA -0.263 4.444 4.640 0.113 0.000 0.208 82 D C 0.814 177.191 176.300 0.128 0.000 0.966 82 D CA 2.529 56.612 54.000 0.140 0.000 0.864 82 D CB 0.271 41.128 40.800 0.095 0.000 0.933 82 D HN 0.568 8.969 8.370 0.236 0.111 0.499 83 D N -2.551 117.938 120.400 0.148 0.000 2.378 83 D HA -0.122 4.549 4.640 0.052 0.000 0.222 83 D C 0.283 176.626 176.300 0.071 0.000 0.980 83 D CA 0.679 54.722 54.000 0.072 0.000 0.907 83 D CB 0.243 41.045 40.800 0.003 0.000 0.899 83 D HN -0.206 8.263 8.370 0.226 0.036 0.527 84 G N -2.119 106.763 108.800 0.136 0.000 2.842 84 G HA2 -0.317 3.724 3.960 0.135 0.000 0.242 84 G HA3 -0.317 3.701 3.960 0.096 0.000 0.242 84 G C -1.414 173.622 174.900 0.227 0.000 1.135 84 G CA -0.105 45.078 45.100 0.139 0.000 1.048 84 G HN -0.486 7.712 8.290 0.184 0.202 0.530 85 H N 1.095 120.257 119.070 0.154 0.000 2.750 85 H HA 0.374 5.000 4.556 0.117 0.000 0.261 85 H C -1.640 173.848 175.328 0.266 0.000 1.387 85 H CA -0.574 55.585 56.048 0.184 0.000 1.557 85 H CB 2.117 31.958 29.762 0.132 0.000 1.756 85 H HN -0.227 8.255 8.280 0.338 0.000 0.580 86 D N 3.119 123.572 120.400 0.090 0.000 2.336 86 D HA -0.038 4.652 4.640 0.083 0.000 0.229 86 D C -0.808 175.467 176.300 -0.041 0.000 1.061 86 D CA 0.376 54.400 54.000 0.041 0.000 0.875 86 D CB -0.490 40.330 40.800 0.034 0.000 0.904 86 D HN 0.182 8.594 8.370 0.071 0.000 0.525 87 T N -1.551 112.893 114.554 -0.183 0.000 3.068 87 T HA 0.228 4.523 4.350 -0.092 0.000 0.364 87 T C -0.953 173.603 174.700 -0.241 0.000 1.161 87 T CA -1.054 60.928 62.100 -0.197 0.000 1.155 87 T CB 1.158 69.915 68.868 -0.183 0.000 1.060 87 T HN -0.638 7.311 8.240 -0.353 0.079 0.513 88 G N 2.457 111.232 108.800 -0.041 0.000 2.687 88 G HA2 0.282 4.228 3.960 -0.024 0.000 0.291 88 G HA3 0.282 4.325 3.960 0.139 0.000 0.291 88 G C -3.152 171.763 174.900 0.025 0.000 1.420 88 G CA -0.729 44.386 45.100 0.024 0.000 0.796 88 G HN -0.273 8.016 8.290 -0.001 0.000 0.485 89 L N -1.174 119.997 121.223 -0.087 0.000 2.472 89 L HA 0.523 5.044 4.340 0.069 -0.139 0.260 89 L C -1.546 175.188 176.870 -0.227 0.000 0.963 89 L CA -0.368 54.436 54.840 -0.061 0.000 0.829 89 L CB 4.085 46.091 42.059 -0.088 0.000 1.348 89 L HN 0.142 8.234 8.230 -0.230 0.000 0.408 90 Y N 1.824 122.068 120.300 -0.094 0.000 2.349 90 Y HA 0.136 4.680 4.550 -0.010 0.000 0.324 90 Y C -1.301 174.477 175.900 -0.202 0.000 1.005 90 Y CA -1.198 56.864 58.100 -0.062 0.000 1.240 90 Y CB 2.511 40.979 38.460 0.014 0.000 1.117 90 Y HN 0.860 9.237 8.280 0.162 0.000 0.463 91 S N 3.440 119.064 115.700 -0.127 0.000 2.562 91 S HA 0.259 4.310 4.470 -0.699 0.000 0.275 91 S C 0.909 175.545 174.600 0.060 0.000 1.281 91 S CA -0.501 57.513 58.200 -0.311 0.000 1.045 91 S CB 1.006 64.007 63.200 -0.333 0.000 0.962 91 S HN 0.441 8.714 8.310 -0.062 0.000 0.503 92 W N 5.203 126.567 121.300 0.107 0.000 2.305 92 W HA -0.487 4.302 4.660 0.215 0.000 0.308 92 W C 1.228 177.952 176.519 0.342 0.000 1.226 92 W CA 2.834 60.329 57.345 0.249 0.000 1.253 92 W CB -0.406 29.253 29.460 0.333 0.000 1.146 92 W HN 0.393 8.276 8.180 -0.495 0.000 0.507 93 K N -0.904 119.774 120.400 0.463 0.000 2.020 93 K HA -0.453 4.106 4.320 0.399 0.000 0.212 93 K C 1.788 178.574 176.600 0.310 0.000 1.050 93 K CA 3.096 59.590 56.287 0.345 0.000 0.929 93 K CB -0.582 32.037 32.500 0.199 0.000 0.714 93 K HN -0.055 8.394 8.250 0.356 0.014 0.443 94 V N -0.974 119.087 119.914 0.246 0.000 2.287 94 V HA -0.501 3.706 4.120 0.146 0.000 0.248 94 V C 2.116 178.357 176.094 0.244 0.000 1.053 94 V CA 3.795 66.213 62.300 0.197 0.000 1.027 94 V CB -0.065 31.850 31.823 0.153 0.000 0.646 94 V HN 0.083 8.281 8.190 0.226 0.127 0.447 95 L N -1.823 119.609 121.223 0.349 0.000 2.083 95 L HA -0.368 4.149 4.340 0.294 0.000 0.209 95 L C 2.245 179.312 176.870 0.328 0.000 1.083 95 L CA 3.560 58.612 54.840 0.354 0.000 0.752 95 L CB -0.965 41.323 42.059 0.381 0.000 0.899 95 L HN -0.681 7.784 8.230 0.393 0.000 0.433 96 Y N 0.556 121.027 120.300 0.286 0.000 2.263 96 Y HA -0.419 3.896 4.550 -0.390 0.000 0.292 96 Y C 1.426 177.263 175.900 -0.105 0.000 1.130 96 Y CA 1.447 59.588 58.100 0.068 0.000 1.179 96 Y CB -0.469 38.225 38.460 0.390 0.000 0.998 96 Y HN -0.492 8.067 8.280 0.607 0.085 0.532 97 D N -0.163 120.328 120.400 0.152 0.000 2.144 97 D HA -0.270 4.339 4.640 -0.052 0.000 0.199 97 D C 2.260 178.508 176.300 -0.087 0.000 0.984 97 D CA 3.888 57.886 54.000 -0.002 0.000 0.834 97 D CB 0.105 40.913 40.800 0.014 0.000 0.955 97 D HN -0.083 8.430 8.370 0.239 0.000 0.465 98 L N -1.582 119.591 121.223 -0.085 0.000 1.976 98 L HA -0.412 3.770 4.340 -0.263 0.000 0.209 98 L C 2.314 179.108 176.870 -0.127 0.000 1.071 98 L CA 3.225 57.979 54.840 -0.143 0.000 0.746 98 L CB -0.247 41.779 42.059 -0.054 0.000 0.890 98 L HN -0.143 8.090 8.230 0.006 0.000 0.432 99 A N -1.250 121.456 122.820 -0.190 0.000 1.908 99 A HA -0.322 3.877 4.320 -0.201 0.000 0.218 99 A C 2.581 180.031 177.584 -0.222 0.000 1.181 99 A CA 2.838 54.675 52.037 -0.333 0.000 0.627 99 A CB -0.778 17.569 19.000 -1.089 0.000 0.818 99 A HN 0.087 8.138 8.150 -0.166 0.000 0.445 100 S N -4.465 111.138 115.700 -0.161 0.000 2.555 100 S HA -0.123 4.309 4.470 -0.063 0.000 0.230 100 S C 0.084 174.644 174.600 -0.065 0.000 0.978 100 S CA 2.260 60.405 58.200 -0.092 0.000 0.934 100 S CB 0.128 63.252 63.200 -0.127 0.000 0.766 100 S HN 0.155 8.377 8.310 -0.148 0.000 0.533 101 N N -1.641 117.019 118.700 -0.066 0.000 2.305 101 N HA 0.297 5.028 4.740 -0.016 0.000 0.248 101 N C -0.803 174.708 175.510 0.001 0.000 1.290 101 N CA 0.108 53.138 53.050 -0.034 0.000 0.873 101 N CB 1.670 40.127 38.487 -0.049 0.000 1.261 101 N HN -0.361 7.783 8.380 -0.092 0.182 0.504 102 Q N -0.807 118.991 119.800 -0.003 0.000 2.515 102 Q HA -0.207 4.161 4.340 0.046 0.000 0.214 102 Q C -0.795 175.271 176.000 0.109 0.000 0.971 102 Q CA 2.506 58.327 55.803 0.030 0.000 0.952 102 Q CB -0.236 28.486 28.738 -0.026 0.000 0.999 102 Q HN -0.698 7.555 8.270 -0.029 0.000 0.524 103 V N -2.999 116.982 119.914 0.111 0.000 3.097 103 V HA -0.115 4.116 4.120 0.185 0.000 0.223 103 V C 0.892 177.075 176.094 0.149 0.000 1.199 103 V CA 1.141 63.517 62.300 0.126 0.000 1.260 103 V CB 0.832 32.675 31.823 0.033 0.000 1.155 103 V HN -0.621 7.474 8.190 0.071 0.137 0.509 104 D N 1.403 121.855 120.400 0.086 0.000 2.123 104 D HA -0.263 4.404 4.640 0.045 0.000 0.196 104 D C 2.141 178.511 176.300 0.116 0.000 0.992 104 D CA 3.098 57.140 54.000 0.069 0.000 0.833 104 D CB 0.013 40.837 40.800 0.039 0.000 0.954 104 D HN -0.114 8.289 8.370 0.056 0.000 0.455 105 L N -3.199 118.127 121.223 0.173 0.000 2.395 105 L HA -0.111 4.375 4.340 0.244 0.000 0.218 105 L C 0.667 177.830 176.870 0.489 0.000 1.130 105 L CA 1.165 56.180 54.840 0.290 0.000 0.826 105 L CB -0.326 41.885 42.059 0.255 0.000 0.941 105 L HN -0.340 7.972 8.230 0.137 0.000 0.451 106 W N -0.828 120.606 121.300 0.222 0.000 2.488 106 W HA -0.257 4.665 4.660 0.437 0.000 0.304 106 W C 1.534 178.191 176.519 0.230 0.000 1.175 106 W CA 1.094 58.596 57.345 0.261 0.000 1.365 106 W CB 1.369 30.898 29.460 0.115 0.000 1.131 106 W HN -0.687 7.549 8.180 0.407 0.188 0.520 107 E N 0.289 120.490 120.200 0.001 0.000 2.147 107 E HA -0.580 3.622 4.350 -0.247 0.000 0.199 107 E C 2.075 178.582 176.600 -0.154 0.000 1.005 107 E CA 3.675 59.996 56.400 -0.131 0.000 0.810 107 E CB -0.872 28.806 29.700 -0.035 0.000 0.736 107 E HN 0.250 8.717 8.360 0.178 0.000 0.460 108 N N -0.629 118.014 118.700 -0.094 0.000 2.069 108 N HA -0.390 4.251 4.740 -0.164 0.000 0.196 108 N C 2.299 177.610 175.510 -0.332 0.000 1.024 108 N CA 3.588 56.522 53.050 -0.193 0.000 0.869 108 N CB 0.188 38.558 38.487 -0.194 0.000 1.035 108 N HN -0.462 7.907 8.380 0.001 0.012 0.434 109 Y N -1.807 118.356 120.300 -0.227 0.000 2.206 109 Y HA -0.270 4.192 4.550 -0.146 0.000 0.292 109 Y C 2.466 178.192 175.900 -0.290 0.000 1.123 109 Y CA 3.923 61.873 58.100 -0.250 0.000 1.142 109 Y CB 0.196 38.475 38.460 -0.302 0.000 1.006 109 Y HN 0.307 8.346 8.280 -0.132 0.162 0.518 110 L N -2.163 118.886 121.223 -0.291 0.000 2.079 110 L HA -0.361 3.893 4.340 -0.142 0.000 0.210 110 L C 2.403 179.191 176.870 -0.137 0.000 1.081 110 L CA 2.173 56.884 54.840 -0.216 0.000 0.752 110 L CB -2.008 39.891 42.059 -0.267 0.000 0.896 110 L HN -0.714 7.229 8.230 -0.478 0.000 0.433 111 A N -1.109 121.624 122.820 -0.146 0.000 1.840 111 A HA -0.256 4.012 4.320 -0.087 0.000 0.214 111 A C 2.122 179.640 177.584 -0.109 0.000 1.198 111 A CA 2.848 54.819 52.037 -0.111 0.000 0.608 111 A CB -0.430 18.506 19.000 -0.106 0.000 0.839 111 A HN 0.312 8.350 8.150 -0.179 0.004 0.443 112 R N -1.736 118.679 120.500 -0.142 0.000 2.152 112 R HA -0.322 3.952 4.340 -0.110 0.000 0.232 112 R C 2.572 178.811 176.300 -0.102 0.000 1.117 112 R CA 2.521 58.541 56.100 -0.133 0.000 0.981 112 R CB -0.097 30.088 30.300 -0.191 0.000 0.870 112 R HN -0.126 8.035 8.270 -0.182 0.000 0.451 113 L N -0.961 120.207 121.223 -0.092 0.000 1.971 113 L HA -0.348 3.956 4.340 -0.060 0.000 0.215 113 L C 1.252 178.081 176.870 -0.069 0.000 1.072 113 L CA 3.455 58.252 54.840 -0.072 0.000 0.758 113 L CB -0.378 41.633 42.059 -0.080 0.000 0.889 113 L HN 0.249 8.388 8.230 -0.105 0.028 0.433 114 R N -1.959 118.500 120.500 -0.067 0.000 2.090 114 R HA -0.258 4.050 4.340 -0.053 0.000 0.228 114 R C 2.747 179.017 176.300 -0.049 0.000 1.110 114 R CA 2.560 58.627 56.100 -0.055 0.000 0.973 114 R CB -1.029 29.242 30.300 -0.049 0.000 0.869 114 R HN -0.626 7.601 8.270 -0.071 0.000 0.440 115 A N -1.529 121.259 122.820 -0.054 0.000 2.125 115 A HA -0.125 4.170 4.320 -0.043 0.000 0.219 115 A C 0.119 177.674 177.584 -0.049 0.000 1.156 115 A CA 1.995 54.002 52.037 -0.050 0.000 0.671 115 A CB -0.670 18.296 19.000 -0.056 0.000 0.794 115 A HN -0.369 7.744 8.150 -0.062 0.000 0.459 116 A N -4.926 117.862 122.820 -0.053 0.000 2.288 116 A HA 0.119 4.411 4.320 -0.046 0.000 0.216 116 A C -0.583 176.975 177.584 -0.043 0.000 1.199 116 A CA -0.306 51.701 52.037 -0.049 0.000 0.891 116 A CB 0.574 19.542 19.000 -0.054 0.000 0.923 116 A HN -0.558 7.436 8.150 -0.058 0.121 0.500 117 K N -3.667 116.707 120.400 -0.044 0.000 3.148 117 K HA -0.407 3.887 4.320 -0.043 0.000 0.267 117 K C -0.606 175.968 176.600 -0.044 0.000 0.996 117 K CA 0.477 56.739 56.287 -0.041 0.000 0.737 117 K CB -3.394 29.086 32.500 -0.034 0.000 1.308 117 K HN -0.370 7.852 8.250 -0.047 0.000 0.470 118 A N -1.654 121.136 122.820 -0.051 0.000 2.239 118 A HA 0.185 4.478 4.320 -0.044 0.000 0.303 118 A C -0.937 176.606 177.584 -0.070 0.000 1.114 118 A CA -0.773 51.233 52.037 -0.052 0.000 0.871 118 A CB 1.844 20.817 19.000 -0.045 0.000 1.201 118 A HN -0.591 7.526 8.150 -0.055 0.000 0.506 119 S N -1.681 113.976 115.700 -0.072 0.000 2.617 119 S HA 0.015 4.440 4.470 -0.077 0.000 0.259 119 S C -1.059 173.440 174.600 -0.169 0.000 1.301 119 S CA 0.473 58.620 58.200 -0.089 0.000 0.984 119 S CB 0.765 63.928 63.200 -0.062 0.000 0.954 119 S HN 0.061 8.337 8.310 -0.058 0.000 0.572 120 R N -3.106 117.280 120.500 -0.190 0.000 2.855 120 R HA 0.137 4.068 4.340 -0.683 0.000 0.261 120 R C -1.165 175.056 176.300 -0.131 0.000 1.826 120 R CA -0.842 55.034 56.100 -0.372 0.000 1.435 120 R CB 0.236 30.316 30.300 -0.367 0.000 1.383 120 R HN 0.037 8.238 8.270 -0.114 0.000 0.583 121 E N 3.292 123.478 120.200 -0.024 0.000 2.425 121 E HA 0.024 4.405 4.350 0.052 0.000 0.258 121 E C -1.307 175.423 176.600 0.216 0.000 1.151 121 E CA -1.604 54.852 56.400 0.093 0.000 0.958 121 E CB -0.288 29.467 29.700 0.091 0.000 0.968 121 E HN 0.176 8.501 8.360 -0.060 0.000 0.451 122 P HA -0.019 4.497 4.420 0.160 0.000 0.276 122 P C -2.070 175.296 177.300 0.110 0.000 1.264 122 P CA 0.307 63.485 63.100 0.130 0.000 0.769 122 P CB -0.118 31.627 31.700 0.074 0.000 0.840 123 L N 3.705 124.988 121.223 0.100 0.000 2.541 123 L HA 0.383 4.714 4.340 -0.015 0.000 0.266 123 L C -2.148 174.722 176.870 0.001 0.000 0.966 123 L CA -0.345 54.495 54.840 -0.000 0.000 0.871 123 L CB 1.779 43.761 42.059 -0.129 0.000 1.232 123 L HN 0.118 8.431 8.230 0.139 0.000 0.408 124 I N 5.247 125.812 120.570 -0.010 0.000 2.648 124 I HA 0.369 4.550 4.170 0.020 0.000 0.304 124 I C -0.985 175.108 176.117 -0.041 0.000 1.009 124 I CA -0.848 60.451 61.300 -0.002 0.000 1.114 124 I CB 2.278 40.285 38.000 0.011 0.000 1.293 124 I HN -0.021 8.181 8.210 -0.013 0.000 0.449 125 D N 2.393 122.776 120.400 -0.028 0.000 2.596 125 D HA 0.226 4.830 4.640 -0.060 0.000 0.262 125 D C -1.370 174.924 176.300 -0.009 0.000 1.210 125 D CA -0.653 53.317 54.000 -0.049 0.000 0.873 125 D CB 1.714 42.449 40.800 -0.108 0.000 1.408 125 D HN -0.007 8.366 8.370 0.005 0.000 0.441 126 M N 1.234 120.827 119.600 -0.011 0.000 2.346 126 M HA 0.207 4.703 4.480 0.026 0.000 0.417 126 M C -1.050 175.259 176.300 0.015 0.000 1.015 126 M CA 1.025 56.331 55.300 0.010 0.000 0.968 126 M CB 1.702 34.304 32.600 0.003 0.000 1.859 126 M HN 0.066 8.336 8.290 -0.032 0.000 0.623 127 A N 0.303 123.125 122.820 0.004 0.000 2.574 127 A HA 0.252 4.586 4.320 0.023 0.000 0.283 127 A C -0.442 177.158 177.584 0.027 0.000 1.270 127 A CA 0.139 52.182 52.037 0.010 0.000 0.945 127 A CB 0.557 19.550 19.000 -0.012 0.000 1.127 127 A HN -0.013 8.451 8.150 -0.016 -0.324 0.522 128 V N -0.266 119.678 119.914 0.050 0.000 2.740 128 V HA -0.047 4.078 4.120 0.007 0.000 0.303 128 V C -0.545 175.607 176.094 0.096 0.000 1.054 128 V CA 1.640 63.977 62.300 0.061 0.000 1.106 128 V CB 0.717 32.621 31.823 0.134 0.000 0.957 128 V HN -0.092 8.052 8.190 0.056 0.079 0.486 129 K N 5.521 125.932 120.400 0.019 0.000 2.385 129 K HA 0.260 4.698 4.320 0.197 0.000 0.248 129 K C -1.688 174.842 176.600 -0.117 0.000 0.955 129 K CA -0.693 55.638 56.287 0.073 0.000 0.816 129 K CB 2.035 34.601 32.500 0.110 0.000 1.250 129 K HN -0.016 8.177 8.250 -0.095 0.000 0.434 130 Y N 1.574 121.893 120.300 0.031 0.000 2.563 130 Y HA 0.217 4.710 4.550 -0.095 0.000 0.351 130 Y C -1.175 174.742 175.900 0.029 0.000 1.087 130 Y CA -0.135 57.952 58.100 -0.021 0.000 1.272 130 Y CB 0.674 39.145 38.460 0.019 0.000 1.095 130 Y HN 0.277 8.756 8.280 0.332 0.000 0.620 131 H N 0.515 119.643 119.070 0.097 0.000 2.894 131 H HA 0.232 4.843 4.556 0.092 0.000 0.367 131 H C -0.590 174.764 175.328 0.043 0.000 1.144 131 H CA -0.898 55.194 56.048 0.073 0.000 1.180 131 H CB 1.166 30.961 29.762 0.055 0.000 1.758 131 H HN -0.137 7.791 8.280 -0.586 0.000 0.541 132 T N 0.000 114.612 114.554 0.097 0.000 3.816 132 T HA 0.000 4.389 4.350 0.065 0.000 0.228 132 T CA 0.000 62.130 62.100 0.050 0.000 1.349 132 T CB 0.000 68.913 68.868 0.076 0.000 0.612 132 T HN 0.000 8.330 8.240 0.150 0.000 0.658