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 1vrf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSAAQRQVV ASTWKDIAGS DNGAGVGKEC FTKFLSAHHD MAAVFGFSGA DATA SEQUENCE SDPGVADLGA KVLAQIGVAV SHLGDEGKMV AEMKAVGVRH KGYGNKHIKA DATA SEQUENCE EYFEPLGASL LSAMEHRIGG KMNAAAKDAW AAAYADISGA LISGLQS 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 3.977 3.960 0.028 0.000 0.244 1 G C 0.000 174.925 174.900 0.041 0.000 0.946 1 G CA 0.000 45.119 45.100 0.032 0.000 0.502 2 L N 2.008 123.259 121.223 0.047 0.000 2.426 2 L HA 0.108 4.643 4.340 0.067 -0.154 0.271 2 L C 0.822 177.719 176.870 0.046 0.000 1.169 2 L CA -0.379 54.496 54.840 0.057 0.000 0.836 2 L CB 0.270 42.368 42.059 0.065 0.000 1.112 2 L HN 0.278 8.535 8.230 0.043 0.000 0.465 3 S N 2.023 117.751 115.700 0.046 0.000 2.747 3 S HA 0.225 4.713 4.470 0.030 0.000 0.300 3 S C 0.447 175.069 174.600 0.036 0.000 1.121 3 S CA -1.193 57.028 58.200 0.035 0.000 0.995 3 S CB 2.524 65.742 63.200 0.030 0.000 1.113 3 S HN -0.214 8.129 8.310 0.054 0.000 0.547 4 A N 0.865 123.702 122.820 0.029 0.000 2.019 4 A HA -0.164 4.175 4.320 0.031 0.000 0.219 4 A C 1.908 179.509 177.584 0.028 0.000 1.164 4 A CA 2.689 54.743 52.037 0.028 0.000 0.644 4 A CB -1.028 17.984 19.000 0.021 0.000 0.805 4 A HN 0.569 8.734 8.150 0.024 0.000 0.449 5 A N -2.256 120.579 122.820 0.025 0.000 1.878 5 A HA -0.086 4.244 4.320 0.017 0.000 0.213 5 A C 2.081 179.682 177.584 0.029 0.000 1.192 5 A CA 2.367 54.416 52.037 0.020 0.000 0.619 5 A CB -0.553 18.455 19.000 0.012 0.000 0.837 5 A HN 0.211 8.354 8.150 0.024 0.022 0.446 6 Q N -0.553 119.270 119.800 0.038 0.000 2.045 6 Q HA -0.468 3.899 4.340 0.045 0.000 0.206 6 Q C 2.220 178.273 176.000 0.089 0.000 0.991 6 Q CA 3.200 59.039 55.803 0.060 0.000 0.851 6 Q CB -0.052 28.728 28.738 0.071 0.000 0.911 6 Q HN -0.484 7.808 8.270 0.035 0.000 0.418 7 R N -2.662 117.888 120.500 0.083 0.000 2.117 7 R HA -0.456 3.955 4.340 0.117 0.000 0.243 7 R C 2.228 178.580 176.300 0.087 0.000 1.143 7 R CA 3.921 60.076 56.100 0.092 0.000 0.968 7 R CB -0.117 30.223 30.300 0.066 0.000 0.863 7 R HN -0.214 8.096 8.270 0.068 0.000 0.444 8 Q N -1.469 118.368 119.800 0.062 0.000 2.096 8 Q HA -0.167 4.205 4.340 0.052 0.000 0.197 8 Q C 2.180 178.210 176.000 0.049 0.000 0.964 8 Q CA 2.659 58.492 55.803 0.050 0.000 0.838 8 Q CB -0.641 28.115 28.738 0.030 0.000 0.906 8 Q HN -0.681 7.503 8.270 0.052 0.117 0.444 9 V N 0.427 120.359 119.914 0.029 0.000 2.867 9 V HA -0.376 3.718 4.120 -0.043 0.000 0.260 9 V C 2.077 178.155 176.094 -0.027 0.000 1.099 9 V CA 3.556 65.841 62.300 -0.025 0.000 1.122 9 V CB -1.298 30.497 31.823 -0.047 0.000 0.708 9 V HN 0.588 8.614 8.190 0.032 0.183 0.490 10 V N 2.017 122.009 119.914 0.131 0.000 2.302 10 V HA -0.266 4.090 4.120 0.393 0.000 0.243 10 V C 1.758 178.141 176.094 0.481 0.000 1.036 10 V CA 2.710 65.268 62.300 0.430 0.000 1.020 10 V CB -1.087 31.025 31.823 0.481 0.000 0.657 10 V HN 0.072 8.185 8.190 0.134 0.158 0.453 11 A N -2.248 120.736 122.820 0.273 0.000 2.172 11 A HA -0.297 4.204 4.320 0.301 0.000 0.216 11 A C 1.929 179.638 177.584 0.209 0.000 1.154 11 A CA 2.423 54.602 52.037 0.236 0.000 0.701 11 A CB -1.108 17.959 19.000 0.111 0.000 0.789 11 A HN -0.578 7.688 8.150 0.193 0.000 0.465 12 S N -4.980 110.795 115.700 0.125 0.000 2.458 12 S HA -0.107 4.401 4.470 0.063 0.000 0.223 12 S C 0.619 175.225 174.600 0.011 0.000 1.019 12 S CA 1.939 60.169 58.200 0.049 0.000 0.937 12 S CB 0.445 63.638 63.200 -0.012 0.000 0.788 12 S HN -0.566 7.641 8.310 0.106 0.166 0.511 13 T N -3.851 110.676 114.554 -0.045 0.000 3.037 13 T HA 0.140 4.350 4.350 -0.234 0.000 0.251 13 T C 1.005 175.826 174.700 0.202 0.000 1.079 13 T CA 1.265 63.205 62.100 -0.267 0.000 1.067 13 T CB 1.069 69.254 68.868 -1.140 0.000 0.948 13 T HN -0.616 7.515 8.240 0.002 0.110 0.496 14 W N 2.630 124.204 121.300 0.456 0.000 2.737 14 W HA -0.066 5.016 4.660 0.703 0.000 0.262 14 W C 0.054 176.715 176.519 0.237 0.000 1.282 14 W CA 2.794 60.456 57.345 0.527 0.000 1.386 14 W CB 0.712 30.441 29.460 0.448 0.000 1.099 14 W HN -0.226 8.313 8.180 0.658 0.036 0.621 15 K N -3.588 117.042 120.400 0.383 0.000 2.487 15 K HA -0.154 4.334 4.320 0.280 0.000 0.192 15 K C -0.075 176.602 176.600 0.128 0.000 1.027 15 K CA 1.901 58.331 56.287 0.238 0.000 1.054 15 K CB -0.326 32.277 32.500 0.171 0.000 0.824 15 K HN -0.500 7.931 8.250 0.353 0.032 0.510 16 D N -0.323 120.132 120.400 0.092 0.000 2.932 16 D HA 0.077 4.736 4.640 0.031 0.000 0.294 16 D C 1.299 177.595 176.300 -0.006 0.000 1.119 16 D CA 2.158 56.175 54.000 0.029 0.000 0.980 16 D CB 1.375 42.177 40.800 0.004 0.000 1.361 16 D HN -0.765 7.591 8.370 0.126 0.089 0.466 17 I N 0.404 120.958 120.570 -0.027 0.000 2.202 17 I HA -0.545 3.597 4.170 -0.047 0.000 0.242 17 I C 1.232 177.240 176.117 -0.181 0.000 1.091 17 I CA 3.960 65.210 61.300 -0.084 0.000 1.368 17 I CB 0.234 38.205 38.000 -0.049 0.000 1.058 17 I HN -0.746 7.471 8.210 0.013 0.000 0.410 18 A N -3.309 119.314 122.820 -0.329 0.000 1.854 18 A HA -0.120 4.186 4.320 -0.344 -0.192 0.214 18 A C 1.808 179.357 177.584 -0.058 0.000 1.192 18 A CA 1.951 53.792 52.037 -0.327 0.000 0.611 18 A CB 0.127 18.760 19.000 -0.612 0.000 0.832 18 A HN -0.800 7.131 8.150 -0.365 0.000 0.442 19 G N -1.079 107.735 108.800 0.023 0.000 2.879 19 G HA2 -0.480 3.527 3.960 0.077 0.000 0.353 19 G HA3 -0.480 3.498 3.960 0.029 0.000 0.353 19 G C 0.670 175.610 174.900 0.067 0.000 1.182 19 G CA 2.241 47.373 45.100 0.054 0.000 0.957 19 G HN -0.214 8.102 8.290 0.043 0.000 0.587 20 S N 2.819 118.545 115.700 0.043 0.000 2.527 20 S HA 0.097 4.605 4.470 0.063 0.000 0.227 20 S C 0.967 175.594 174.600 0.045 0.000 1.059 20 S CA 1.188 59.417 58.200 0.049 0.000 0.919 20 S CB 1.265 64.486 63.200 0.034 0.000 0.805 20 S HN -0.089 8.236 8.310 0.025 0.000 0.500 21 D N 0.375 120.789 120.400 0.023 0.000 2.312 21 D HA -0.160 4.495 4.640 0.025 0.000 0.211 21 D C 0.210 176.525 176.300 0.024 0.000 0.964 21 D CA 0.581 54.591 54.000 0.016 0.000 0.877 21 D CB -0.335 40.462 40.800 -0.005 0.000 0.924 21 D HN -0.364 8.013 8.370 0.011 0.000 0.515 22 N N -1.095 117.622 118.700 0.028 0.000 2.753 22 N HA -0.398 4.449 4.740 0.178 0.000 0.251 22 N C -0.807 174.648 175.510 -0.091 0.000 1.097 22 N CA 0.895 53.998 53.050 0.088 0.000 0.786 22 N CB -0.455 38.149 38.487 0.195 0.000 1.137 22 N HN -0.066 8.182 8.380 0.025 0.146 0.566 23 G N -7.157 101.533 108.800 -0.184 0.000 2.141 23 G HA2 -0.400 3.424 3.960 -0.241 0.000 0.195 23 G HA3 -0.400 3.404 3.960 -0.260 0.000 0.195 23 G C -0.415 174.454 174.900 -0.052 0.000 1.012 23 G CA -0.065 44.913 45.100 -0.202 0.000 0.696 23 G HN 0.257 8.764 8.290 -0.139 -0.300 0.508 24 A N 0.838 123.646 122.820 -0.020 0.000 1.908 24 A HA -0.221 4.117 4.320 0.030 0.000 0.218 24 A C 0.762 178.355 177.584 0.015 0.000 1.181 24 A CA 3.258 55.303 52.037 0.013 0.000 0.627 24 A CB 0.061 19.068 19.000 0.012 0.000 0.818 24 A HN -0.591 7.608 8.150 -0.030 -0.067 0.445 25 G N -6.181 102.621 108.800 0.003 0.000 3.262 25 G HA2 0.068 4.045 3.960 0.029 0.000 0.228 25 G HA3 0.068 4.041 3.960 0.023 0.000 0.228 25 G C -0.306 174.605 174.900 0.018 0.000 1.197 25 G CA 0.007 45.119 45.100 0.020 0.000 0.819 25 G HN 0.084 8.367 8.290 -0.011 0.000 0.531 26 V N -1.181 118.729 119.914 -0.006 0.000 3.212 26 V HA 0.163 4.442 4.120 -0.048 -0.188 0.244 26 V C 0.882 176.982 176.094 0.011 0.000 1.151 26 V CA 1.076 63.356 62.300 -0.033 0.000 1.119 26 V CB 1.254 33.019 31.823 -0.098 0.000 0.838 26 V HN -0.430 7.521 8.190 -0.008 0.234 0.470 27 G N -0.895 107.954 108.800 0.083 0.000 2.459 27 G HA2 -0.088 4.009 3.960 0.229 0.000 0.213 27 G HA3 -0.088 4.075 3.960 0.305 -0.021 0.213 27 G C 0.498 175.555 174.900 0.261 0.000 1.155 27 G CA 1.641 46.886 45.100 0.242 0.000 0.811 27 G HN -0.334 7.995 8.290 0.065 0.000 0.534 28 K N 0.585 121.069 120.400 0.140 0.000 2.147 28 K HA -0.297 4.141 4.320 0.089 -0.065 0.205 28 K C 1.260 177.910 176.600 0.084 0.000 1.049 28 K CA 3.005 59.347 56.287 0.091 0.000 0.936 28 K CB -0.406 32.117 32.500 0.038 0.000 0.722 28 K HN -0.833 7.478 8.250 0.101 0.000 0.446 29 E N -3.849 116.397 120.200 0.077 0.000 2.400 29 E HA -0.117 4.278 4.350 0.075 0.000 0.195 29 E C 0.960 177.585 176.600 0.043 0.000 1.012 29 E CA 0.855 57.299 56.400 0.073 0.000 0.875 29 E CB -0.097 29.664 29.700 0.102 0.000 0.859 29 E HN -0.018 8.363 8.360 0.071 0.021 0.498 30 C N 0.936 120.244 119.300 0.014 0.000 2.631 30 C HA -0.193 4.202 4.460 -0.108 0.000 0.283 30 C C 0.993 175.931 174.990 -0.086 0.000 1.295 30 C CA 2.576 61.534 59.018 -0.101 0.000 1.697 30 C CB 0.141 27.757 27.740 -0.206 0.000 2.128 30 C HN -0.711 7.397 8.230 0.050 0.151 0.503 31 F N -0.649 119.319 119.950 0.030 0.000 2.202 31 F HA -0.387 4.205 4.527 0.108 0.000 0.301 31 F C 1.298 177.128 175.800 0.050 0.000 1.082 31 F CA 4.535 62.579 58.000 0.072 0.000 1.313 31 F CB -0.443 38.629 39.000 0.118 0.000 1.024 31 F HN 0.083 8.499 8.300 0.192 0.000 0.495 32 T N -0.918 113.750 114.554 0.191 0.000 2.580 32 T HA -0.545 3.844 4.350 0.064 0.000 0.265 32 T C 1.969 176.732 174.700 0.105 0.000 1.063 32 T CA 4.606 66.765 62.100 0.098 0.000 1.170 32 T CB -0.585 68.320 68.868 0.062 0.000 0.863 32 T HN -0.387 7.949 8.240 0.191 0.019 0.418 33 K N 2.104 122.568 120.400 0.106 0.000 2.103 33 K HA -0.218 4.164 4.320 0.103 0.000 0.207 33 K C 2.273 178.988 176.600 0.191 0.000 1.048 33 K CA 3.239 59.599 56.287 0.122 0.000 0.930 33 K CB -0.408 32.153 32.500 0.102 0.000 0.716 33 K HN -0.536 7.768 8.250 0.091 0.000 0.444 34 F N 1.631 121.555 119.950 -0.043 0.000 2.051 34 F HA -0.268 4.167 4.527 -0.152 0.000 0.296 34 F C 2.034 177.812 175.800 -0.037 0.000 1.122 34 F CA 2.427 60.337 58.000 -0.150 0.000 1.201 34 F CB -0.135 38.674 39.000 -0.319 0.000 0.978 34 F HN -0.549 7.803 8.300 0.221 0.081 0.472 35 L N -2.512 118.651 121.223 -0.099 0.000 2.043 35 L HA -0.566 3.632 4.340 -0.358 -0.073 0.212 35 L C 2.042 178.938 176.870 0.042 0.000 1.075 35 L CA 3.389 58.137 54.840 -0.153 0.000 0.752 35 L CB -0.286 41.759 42.059 -0.023 0.000 0.891 35 L HN 0.535 8.692 8.230 0.064 0.112 0.432 36 S N -1.333 114.425 115.700 0.096 0.000 2.361 36 S HA -0.339 4.304 4.470 0.288 0.000 0.214 36 S C 1.300 175.874 174.600 -0.044 0.000 1.034 36 S CA 2.518 60.800 58.200 0.136 0.000 1.025 36 S CB 0.059 63.319 63.200 0.101 0.000 0.996 36 S HN -0.374 7.986 8.310 0.087 0.003 0.422 37 A N 0.109 122.930 122.820 0.001 0.000 2.032 37 A HA -0.259 3.922 4.320 -0.231 0.000 0.221 37 A C 0.786 178.134 177.584 -0.393 0.000 1.165 37 A CA 1.846 53.799 52.037 -0.141 0.000 0.645 37 A CB 0.143 19.188 19.000 0.074 0.000 0.807 37 A HN -0.296 7.911 8.150 0.095 0.000 0.453 38 H N -2.334 116.551 119.070 -0.308 0.000 2.697 38 H HA 0.279 4.671 4.556 -0.273 0.000 0.270 38 H C -0.920 174.296 175.328 -0.187 0.000 1.188 38 H CA -1.319 54.510 56.048 -0.365 0.000 1.322 38 H CB -1.162 28.124 29.762 -0.794 0.000 1.405 38 H HN -0.017 8.090 8.280 0.093 0.228 0.502 39 H N 3.665 122.672 119.070 -0.104 0.000 2.535 39 H HA -0.181 4.338 4.556 -0.062 0.000 0.273 39 H C 0.865 176.158 175.328 -0.059 0.000 0.983 39 H CA 1.515 57.522 56.048 -0.068 0.000 1.238 39 H CB 0.760 30.497 29.762 -0.043 0.000 1.412 39 H HN 0.221 8.436 8.280 -0.108 0.000 0.562 40 D N -2.450 117.983 120.400 0.054 0.000 2.312 40 D HA -0.204 4.477 4.640 0.069 0.000 0.211 40 D C 0.474 176.768 176.300 -0.010 0.000 0.964 40 D CA 1.950 55.969 54.000 0.032 0.000 0.877 40 D CB -0.524 40.295 40.800 0.033 0.000 0.924 40 D HN 0.396 8.740 8.370 0.017 0.036 0.515 41 M N -1.693 117.847 119.600 -0.100 0.000 2.571 41 M HA 0.277 4.798 4.480 0.069 0.000 0.259 41 M C 1.003 177.341 176.300 0.063 0.000 1.205 41 M CA -1.066 54.211 55.300 -0.038 0.000 1.138 41 M CB 0.398 32.823 32.600 -0.291 0.000 1.329 41 M HN -0.924 7.137 8.290 -0.133 0.149 0.503 42 A N 0.835 123.634 122.820 -0.035 0.000 1.958 42 A HA -0.422 3.874 4.320 -0.040 0.000 0.221 42 A C 0.801 178.408 177.584 0.039 0.000 1.178 42 A CA 3.406 55.446 52.037 0.004 0.000 0.642 42 A CB -0.909 18.106 19.000 0.025 0.000 0.816 42 A HN -0.387 7.643 8.150 -0.050 0.090 0.453 43 A N -4.869 117.971 122.820 0.033 0.000 2.067 43 A HA -0.058 4.248 4.320 -0.024 0.000 0.217 43 A C 1.374 178.962 177.584 0.006 0.000 1.156 43 A CA 1.603 53.642 52.037 0.003 0.000 0.683 43 A CB -0.300 18.705 19.000 0.008 0.000 0.808 43 A HN -0.276 7.881 8.150 0.035 0.013 0.455 44 V N -0.576 119.398 119.914 0.101 0.000 2.548 44 V HA -0.343 3.790 4.120 0.023 0.000 0.249 44 V C 1.454 177.534 176.094 -0.023 0.000 1.055 44 V CA 2.622 64.977 62.300 0.092 0.000 1.065 44 V CB -0.305 31.651 31.823 0.222 0.000 0.681 44 V HN -0.213 7.888 8.190 0.147 0.177 0.462 45 F N -1.310 118.476 119.950 -0.273 0.000 2.187 45 F HA -0.181 4.121 4.527 -0.375 0.000 0.295 45 F C 0.996 176.225 175.800 -0.952 0.000 1.091 45 F CA 2.055 59.718 58.000 -0.561 0.000 1.308 45 F CB 0.808 39.468 39.000 -0.567 0.000 1.030 45 F HN -0.331 8.262 8.300 0.489 0.000 0.487 46 G N -2.619 105.756 108.800 -0.708 0.000 2.189 46 G HA2 -0.259 3.526 3.960 -0.291 0.000 0.113 46 G HA3 -0.259 3.364 3.960 -0.562 0.000 0.113 46 G C -1.358 173.258 174.900 -0.473 0.000 1.038 46 G CA -0.349 44.408 45.100 -0.572 0.000 0.704 46 G HN -0.660 7.372 8.290 -0.430 0.000 0.490 47 F N -1.190 118.792 119.950 0.053 0.000 2.631 47 F HA 0.443 4.977 4.527 0.011 0.000 0.328 47 F C -1.849 173.946 175.800 -0.008 0.000 1.067 47 F CA -3.382 54.630 58.000 0.019 0.000 0.969 47 F CB 2.375 41.390 39.000 0.024 0.000 1.332 47 F HN -0.545 7.592 8.300 -0.272 0.000 0.490 48 S N -0.317 115.498 115.700 0.193 0.000 2.574 48 S HA 0.088 4.576 4.470 0.030 0.000 0.242 48 S C -0.933 173.680 174.600 0.021 0.000 0.982 48 S CA -1.185 57.053 58.200 0.062 0.000 0.977 48 S CB -0.269 62.956 63.200 0.041 0.000 0.814 48 S HN 0.263 8.894 8.310 0.216 -0.191 0.464 49 G N -1.061 107.777 108.800 0.064 0.000 2.350 49 G HA2 -0.156 3.800 3.960 -0.006 0.000 0.282 49 G HA3 -0.156 3.806 3.960 0.003 0.000 0.282 49 G C -2.052 172.885 174.900 0.062 0.000 1.314 49 G CA 0.238 45.355 45.100 0.028 0.000 0.915 49 G HN -0.809 7.496 8.290 0.158 0.081 0.499 50 A N -1.449 121.405 122.820 0.057 0.000 2.411 50 A HA 0.120 4.455 4.320 0.024 0.000 0.251 50 A C -0.933 176.649 177.584 -0.003 0.000 1.317 50 A CA 0.436 52.494 52.037 0.035 0.000 0.904 50 A CB -0.975 18.064 19.000 0.064 0.000 0.993 50 A HN 0.279 8.471 8.150 0.071 0.000 0.504 51 S N -1.840 113.851 115.700 -0.015 0.000 2.749 51 S HA 0.134 4.588 4.470 -0.028 0.000 0.246 51 S C -1.046 173.519 174.600 -0.058 0.000 1.023 51 S CA -0.209 57.974 58.200 -0.028 0.000 1.012 51 S CB 0.015 63.210 63.200 -0.008 0.000 0.942 51 S HN -0.323 7.881 8.310 -0.001 0.106 0.531 52 D N 3.548 123.881 120.400 -0.111 0.000 2.168 52 D HA 0.377 4.966 4.640 -0.086 0.000 0.246 52 D C -1.020 175.117 176.300 -0.271 0.000 1.050 52 D CA -2.784 51.121 54.000 -0.159 0.000 0.857 52 D CB 1.760 42.474 40.800 -0.143 0.000 1.169 52 D HN -0.728 7.505 8.370 -0.124 0.063 0.453 53 P HA -0.030 4.300 4.420 -0.150 0.000 0.226 53 P C 1.005 178.151 177.300 -0.257 0.000 1.153 53 P CA 0.860 63.858 63.100 -0.169 0.000 0.777 53 P CB 0.364 32.013 31.700 -0.085 0.000 0.794 54 G N -1.528 107.052 108.800 -0.367 0.000 2.469 54 G HA2 -0.281 3.648 3.960 -0.052 0.000 0.220 54 G HA3 -0.281 3.578 3.960 -0.167 0.000 0.220 54 G C 1.240 175.712 174.900 -0.712 0.000 1.136 54 G CA 1.730 46.617 45.100 -0.354 0.000 0.759 54 G HN 0.179 8.238 8.290 -0.313 0.043 0.562 55 V N 2.538 121.686 119.914 -1.276 0.000 2.231 55 V HA -0.509 3.305 4.120 -0.510 0.000 0.248 55 V C 1.717 177.703 176.094 -0.180 0.000 1.054 55 V CA 3.496 65.402 62.300 -0.658 0.000 1.015 55 V CB -0.616 30.933 31.823 -0.456 0.000 0.638 55 V HN -0.638 6.712 8.190 -1.379 0.012 0.444 56 A N -3.891 118.840 122.820 -0.149 0.000 2.084 56 A HA -0.332 3.997 4.320 0.016 0.000 0.221 56 A C 2.151 179.724 177.584 -0.018 0.000 1.161 56 A CA 2.706 54.720 52.037 -0.038 0.000 0.653 56 A CB -0.849 18.124 19.000 -0.045 0.000 0.802 56 A HN -0.141 7.881 8.150 -0.214 0.000 0.457 57 D N -1.810 118.568 120.400 -0.037 0.000 2.194 57 D HA -0.110 4.534 4.640 0.006 0.000 0.204 57 D C 1.819 178.130 176.300 0.018 0.000 0.964 57 D CA 2.672 56.676 54.000 0.007 0.000 0.846 57 D CB 0.384 41.203 40.800 0.031 0.000 0.962 57 D HN -0.193 7.924 8.370 -0.099 0.194 0.490 58 L N -0.473 120.764 121.223 0.023 0.000 2.071 58 L HA -0.083 4.218 4.340 -0.065 0.000 0.201 58 L C 1.719 178.500 176.870 -0.148 0.000 1.076 58 L CA 2.230 57.023 54.840 -0.080 0.000 0.755 58 L CB 0.132 42.154 42.059 -0.062 0.000 0.915 58 L HN -0.215 7.932 8.230 0.045 0.110 0.445 59 G N -1.968 106.762 108.800 -0.116 0.000 2.529 59 G HA2 -0.485 3.812 3.960 0.561 0.000 0.219 59 G HA3 -0.485 3.830 3.960 0.523 -0.041 0.219 59 G C 0.570 175.583 174.900 0.188 0.000 1.177 59 G CA 2.666 47.945 45.100 0.298 0.000 0.773 59 G HN 0.112 8.339 8.290 -0.105 0.000 0.573 60 A N 1.326 124.210 122.820 0.107 0.000 1.948 60 A HA -0.243 4.127 4.320 0.083 0.000 0.220 60 A C 2.230 179.864 177.584 0.082 0.000 1.177 60 A CA 2.946 55.032 52.037 0.080 0.000 0.636 60 A CB -0.541 18.488 19.000 0.048 0.000 0.815 60 A HN -0.435 7.765 8.150 0.083 0.000 0.449 61 K N -2.309 118.127 120.400 0.059 0.000 2.243 61 K HA -0.118 4.238 4.320 0.059 0.000 0.201 61 K C 2.285 178.931 176.600 0.077 0.000 1.051 61 K CA 2.554 58.873 56.287 0.054 0.000 0.970 61 K CB -0.004 32.508 32.500 0.021 0.000 0.755 61 K HN -0.733 7.436 8.250 0.039 0.104 0.465 62 V N 1.547 121.518 119.914 0.096 0.000 2.346 62 V HA -0.344 3.839 4.120 0.105 0.000 0.244 62 V C 1.616 177.802 176.094 0.153 0.000 1.037 62 V CA 2.975 65.361 62.300 0.143 0.000 1.029 62 V CB -0.492 31.496 31.823 0.275 0.000 0.663 62 V HN 0.470 8.490 8.190 0.080 0.218 0.454 63 L N -0.810 120.528 121.223 0.191 0.000 2.021 63 L HA -0.480 3.963 4.340 0.172 0.000 0.215 63 L C 2.023 179.089 176.870 0.327 0.000 1.074 63 L CA 3.103 58.070 54.840 0.212 0.000 0.760 63 L CB -1.544 40.603 42.059 0.147 0.000 0.889 63 L HN 0.658 8.894 8.230 0.213 0.122 0.433 64 A N -2.800 120.174 122.820 0.256 0.000 1.903 64 A HA -0.480 4.079 4.320 0.397 0.000 0.219 64 A C 2.065 179.684 177.584 0.058 0.000 1.191 64 A CA 3.217 55.391 52.037 0.229 0.000 0.638 64 A CB -1.039 18.043 19.000 0.136 0.000 0.823 64 A HN -0.491 7.777 8.150 0.193 -0.002 0.451 65 Q N -0.572 119.248 119.800 0.033 0.000 2.014 65 Q HA -0.358 3.954 4.340 -0.046 0.000 0.207 65 Q C 2.416 178.327 176.000 -0.148 0.000 0.993 65 Q CA 2.950 58.727 55.803 -0.043 0.000 0.850 65 Q CB -0.618 28.114 28.738 -0.010 0.000 0.916 65 Q HN -0.579 7.657 8.270 0.070 0.076 0.417 66 I N -1.494 118.988 120.570 -0.147 0.000 2.248 66 I HA -0.554 3.419 4.170 -0.329 0.000 0.248 66 I C 2.109 177.844 176.117 -0.638 0.000 1.107 66 I CA 3.588 64.704 61.300 -0.306 0.000 1.373 66 I CB -0.458 37.398 38.000 -0.239 0.000 1.055 66 I HN -0.617 7.559 8.210 -0.055 0.000 0.418 67 G N -0.316 107.951 108.800 -0.889 0.000 2.459 67 G HA2 -0.338 1.319 3.960 -3.838 0.000 0.217 67 G HA3 -0.338 2.316 3.960 -2.203 -0.016 0.217 67 G C 1.235 175.560 174.900 -0.958 0.000 1.183 67 G CA 2.335 46.149 45.100 -2.143 0.000 0.776 67 G HN -0.122 7.891 8.290 -0.285 0.106 0.552 68 V N 1.075 120.689 119.914 -0.500 0.000 2.759 68 V HA -0.319 3.636 4.120 -0.276 0.000 0.256 68 V C 0.789 176.738 176.094 -0.243 0.000 1.080 68 V CA 3.149 65.278 62.300 -0.286 0.000 1.101 68 V CB -0.299 31.436 31.823 -0.146 0.000 0.698 68 V HN -0.175 7.778 8.190 -0.396 0.000 0.477 69 A N -2.259 120.394 122.820 -0.278 0.000 2.081 69 A HA -0.142 4.145 4.320 -0.055 0.000 0.214 69 A C 1.136 178.594 177.584 -0.210 0.000 1.158 69 A CA 2.103 54.037 52.037 -0.173 0.000 0.724 69 A CB 0.039 18.933 19.000 -0.177 0.000 0.826 69 A HN -0.025 7.762 8.150 -0.356 0.150 0.463 70 V N -2.540 117.141 119.914 -0.389 0.000 2.970 70 V HA -0.293 3.725 4.120 -0.170 0.000 0.260 70 V C -0.063 175.905 176.094 -0.210 0.000 1.100 70 V CA 2.110 64.226 62.300 -0.307 0.000 1.122 70 V CB -0.259 31.204 31.823 -0.599 0.000 0.721 70 V HN 0.136 7.744 8.190 -0.571 0.240 0.483 71 S N -2.175 113.346 115.700 -0.299 0.000 2.768 71 S HA -0.016 4.308 4.470 -0.243 0.000 0.246 71 S C -0.993 173.276 174.600 -0.552 0.000 1.006 71 S CA 1.041 59.018 58.200 -0.372 0.000 1.075 71 S CB -0.208 62.723 63.200 -0.448 0.000 0.786 71 S HN -0.499 7.561 8.310 -0.347 0.042 0.468 72 H N -0.919 118.114 119.070 -0.061 0.000 2.359 72 H HA 0.057 4.596 4.556 -0.029 0.000 0.166 72 H C 0.764 176.077 175.328 -0.025 0.000 0.898 72 H CA 0.960 56.984 56.048 -0.040 0.000 0.819 72 H CB 2.007 31.737 29.762 -0.053 0.000 0.888 72 H HN -0.565 7.573 8.280 -0.058 0.107 0.441 73 L N -1.259 120.024 121.223 0.101 0.000 3.629 73 L HA -0.452 3.914 4.340 0.044 0.000 0.053 73 L C 1.427 178.331 176.870 0.055 0.000 4.215 73 L CA 3.563 58.441 54.840 0.063 0.000 0.846 73 L CB -1.985 40.115 42.059 0.070 0.000 3.418 73 L HN 0.285 8.560 8.230 0.074 0.000 0.742 74 G N -3.776 105.057 108.800 0.055 0.000 2.464 74 G HA2 -0.138 3.837 3.960 0.025 0.000 0.217 74 G HA3 -0.138 3.842 3.960 0.034 0.000 0.217 74 G C -0.565 174.345 174.900 0.018 0.000 1.138 74 G CA -0.104 45.016 45.100 0.033 0.000 0.793 74 G HN -0.067 8.261 8.290 0.064 0.000 0.539 75 D N 2.440 122.862 120.400 0.037 0.000 2.422 75 D HA -0.201 4.417 4.640 -0.037 0.000 0.263 75 D C -0.497 175.730 176.300 -0.122 0.000 1.334 75 D CA 1.224 55.204 54.000 -0.033 0.000 1.105 75 D CB -0.188 40.639 40.800 0.045 0.000 1.107 75 D HN 0.212 8.505 8.370 0.083 0.127 0.522 76 E N 4.293 124.438 120.200 -0.092 0.000 2.394 76 E HA 0.077 4.367 4.350 -0.099 0.000 0.191 76 E C 0.616 177.144 176.600 -0.120 0.000 1.044 76 E CA -0.298 56.045 56.400 -0.096 0.000 0.939 76 E CB -0.115 29.553 29.700 -0.053 0.000 1.089 76 E HN -0.141 8.182 8.360 -0.063 0.000 0.456 77 G N -0.116 108.583 108.800 -0.169 0.000 2.408 77 G HA2 -0.208 3.693 3.960 -0.098 0.000 0.215 77 G HA3 -0.208 3.665 3.960 -0.145 0.000 0.215 77 G C 0.046 174.850 174.900 -0.159 0.000 1.156 77 G CA 1.180 46.194 45.100 -0.143 0.000 0.793 77 G HN -0.274 7.941 8.290 -0.213 -0.052 0.535 78 K N -0.607 119.642 120.400 -0.253 0.000 2.493 78 K HA 0.213 4.465 4.320 -0.113 0.000 0.201 78 K C 0.775 177.283 176.600 -0.152 0.000 1.355 78 K CA -0.111 56.066 56.287 -0.183 0.000 0.953 78 K CB 0.628 33.014 32.500 -0.189 0.000 1.316 78 K HN -0.724 7.291 8.250 -0.392 0.000 0.522 79 M N 1.850 121.311 119.600 -0.231 0.000 2.089 79 M HA -0.363 4.145 4.480 0.046 0.000 0.257 79 M C 0.890 177.162 176.300 -0.047 0.000 1.071 79 M CA 4.197 59.466 55.300 -0.052 0.000 1.096 79 M CB 0.087 32.677 32.600 -0.017 0.000 1.330 79 M HN -0.357 7.643 8.290 -0.484 0.000 0.403 80 V N -2.569 117.305 119.914 -0.066 0.000 2.809 80 V HA -0.370 3.728 4.120 -0.037 0.000 0.256 80 V C 1.534 177.604 176.094 -0.041 0.000 1.080 80 V CA 3.329 65.601 62.300 -0.047 0.000 1.102 80 V CB -1.096 30.697 31.823 -0.050 0.000 0.705 80 V HN 0.171 8.304 8.190 -0.095 0.000 0.475 81 A N 0.496 123.287 122.820 -0.048 0.000 1.908 81 A HA -0.311 3.989 4.320 -0.033 0.000 0.218 81 A C 2.384 179.957 177.584 -0.020 0.000 1.181 81 A CA 3.221 55.237 52.037 -0.035 0.000 0.627 81 A CB -0.787 18.188 19.000 -0.041 0.000 0.818 81 A HN -0.025 7.906 8.150 -0.067 0.179 0.445 82 E N -2.013 118.177 120.200 -0.015 0.000 2.060 82 E HA -0.202 4.150 4.350 0.003 0.000 0.189 82 E C 2.508 179.109 176.600 0.001 0.000 0.974 82 E CA 2.430 58.829 56.400 -0.002 0.000 0.808 82 E CB 0.085 29.785 29.700 0.001 0.000 0.768 82 E HN -0.707 7.641 8.360 -0.021 0.000 0.453 83 M N -0.599 118.995 119.600 -0.009 0.000 2.080 83 M HA -0.369 4.111 4.480 -0.001 0.000 0.260 83 M C 1.859 178.153 176.300 -0.010 0.000 1.068 83 M CA 4.148 59.443 55.300 -0.009 0.000 1.109 83 M CB -0.174 32.414 32.600 -0.020 0.000 1.342 83 M HN -0.277 8.003 8.290 -0.016 0.000 0.405 84 K N -1.172 119.216 120.400 -0.019 0.000 2.113 84 K HA -0.306 4.107 4.320 -0.035 -0.113 0.208 84 K C 1.888 178.480 176.600 -0.014 0.000 1.047 84 K CA 3.472 59.745 56.287 -0.025 0.000 0.928 84 K CB -0.178 32.306 32.500 -0.028 0.000 0.716 84 K HN 0.258 8.364 8.250 -0.022 0.131 0.446 85 A N -1.148 121.672 122.820 0.000 0.000 1.902 85 A HA -0.210 4.116 4.320 0.010 0.000 0.217 85 A C 2.368 179.977 177.584 0.042 0.000 1.181 85 A CA 2.895 54.942 52.037 0.016 0.000 0.623 85 A CB -0.958 18.054 19.000 0.020 0.000 0.818 85 A HN -0.622 7.415 8.150 -0.002 0.112 0.443 86 V N -1.078 118.869 119.914 0.055 0.000 2.252 86 V HA -0.533 3.700 4.120 0.189 0.000 0.249 86 V C 2.315 178.478 176.094 0.114 0.000 1.056 86 V CA 4.075 66.450 62.300 0.126 0.000 1.022 86 V CB -1.184 30.692 31.823 0.087 0.000 0.641 86 V HN -0.385 7.736 8.190 0.036 0.091 0.445 87 G N -1.038 107.751 108.800 -0.018 0.000 2.491 87 G HA2 -0.362 3.498 3.960 -0.168 0.000 0.218 87 G HA3 -0.362 3.711 3.960 -0.100 -0.173 0.218 87 G C 1.438 176.315 174.900 -0.038 0.000 1.180 87 G CA 2.504 47.554 45.100 -0.082 0.000 0.774 87 G HN -0.480 7.794 8.290 -0.026 0.000 0.562 88 V N 0.889 120.792 119.914 -0.018 0.000 2.546 88 V HA -0.227 4.002 4.120 -0.025 -0.124 0.254 88 V C 1.059 177.151 176.094 -0.003 0.000 1.076 88 V CA 3.176 65.468 62.300 -0.012 0.000 1.087 88 V CB -0.889 30.934 31.823 0.001 0.000 0.674 88 V HN -0.635 7.546 8.190 -0.014 0.000 0.470 89 R N -3.284 117.234 120.500 0.030 0.000 2.080 89 R HA -0.182 4.213 4.340 0.090 0.000 0.222 89 R C 2.965 179.108 176.300 -0.261 0.000 1.107 89 R CA 1.776 57.916 56.100 0.067 0.000 0.980 89 R CB -0.258 30.166 30.300 0.206 0.000 0.879 89 R HN -0.362 7.777 8.270 0.062 0.168 0.439 90 H N 1.398 119.999 119.070 -0.782 0.000 2.319 90 H HA -0.304 1.495 4.556 -4.595 0.000 0.299 90 H C 1.744 176.588 175.328 -0.806 0.000 1.092 90 H CA 4.442 59.460 56.048 -1.718 0.000 1.302 90 H CB -0.175 29.131 29.762 -0.758 0.000 1.373 90 H HN 0.470 8.669 8.280 -0.013 0.073 0.497 91 K N -1.823 118.438 120.400 -0.231 0.000 2.360 91 K HA -0.233 4.053 4.320 -0.058 0.000 0.201 91 K C 1.200 177.775 176.600 -0.043 0.000 1.046 91 K CA 2.199 58.431 56.287 -0.091 0.000 0.940 91 K CB -0.513 31.955 32.500 -0.053 0.000 0.748 91 K HN -0.054 8.098 8.250 -0.164 0.000 0.465 92 G N -2.033 106.748 108.800 -0.032 0.000 4.098 92 G HA2 0.123 4.113 3.960 0.050 0.000 0.300 92 G HA3 0.123 4.125 3.960 0.070 0.000 0.300 92 G C -0.631 174.401 174.900 0.220 0.000 1.187 92 G CA -0.905 44.238 45.100 0.072 0.000 0.964 92 G HN -0.500 7.532 8.290 -0.108 0.193 0.559 93 Y N 0.363 120.627 120.300 -0.060 0.000 2.488 93 Y HA 0.071 4.540 4.550 -0.134 0.000 0.385 93 Y C 0.373 176.214 175.900 -0.098 0.000 1.371 93 Y CA -1.018 57.014 58.100 -0.114 0.000 1.712 93 Y CB 1.178 39.542 38.460 -0.160 0.000 1.715 93 Y HN -0.567 7.722 8.280 0.143 0.077 0.607 94 G N -1.883 106.925 108.800 0.013 0.000 2.437 94 G HA2 -0.160 3.777 3.960 -0.038 0.000 0.212 94 G HA3 -0.160 3.743 3.960 -0.094 0.000 0.212 94 G C 0.515 175.385 174.900 -0.051 0.000 1.174 94 G CA 0.764 45.835 45.100 -0.048 0.000 0.811 94 G HN 0.471 8.725 8.290 -0.060 0.000 0.537 95 N N 0.485 119.159 118.700 -0.043 0.000 2.205 95 N HA -0.255 4.405 4.740 -0.132 0.000 0.186 95 N C 0.631 176.041 175.510 -0.166 0.000 1.015 95 N CA 0.764 53.759 53.050 -0.092 0.000 0.862 95 N CB -0.290 38.193 38.487 -0.006 0.000 0.986 95 N HN -0.126 8.237 8.380 -0.029 0.000 0.429 96 K N -4.953 115.431 120.400 -0.027 0.000 3.129 96 K HA -0.340 4.009 4.320 0.048 0.000 0.273 96 K C -1.647 175.016 176.600 0.107 0.000 1.123 96 K CA 1.510 57.797 56.287 -0.002 0.000 0.800 96 K CB -2.079 30.379 32.500 -0.070 0.000 1.238 96 K HN 0.062 8.320 8.250 0.050 0.023 0.492 97 H N -2.789 116.334 119.070 0.089 0.000 4.643 97 H HA 0.017 4.628 4.556 0.091 0.000 0.109 97 H C -0.830 174.582 175.328 0.140 0.000 1.249 97 H CA -1.427 54.689 56.048 0.114 0.000 0.820 97 H CB 1.697 31.544 29.762 0.142 0.000 1.474 97 H HN -0.899 7.713 8.280 0.193 -0.216 0.233 98 I N -3.539 117.260 120.570 0.381 0.000 8.900 98 I HA -0.365 4.093 4.170 0.480 0.000 0.126 98 I C -2.218 174.069 176.117 0.282 0.000 1.856 98 I CA 0.725 62.243 61.300 0.363 0.000 2.051 98 I CB 0.148 38.297 38.000 0.247 0.000 3.903 98 I HN 0.083 8.559 8.210 0.443 0.000 0.173 99 K N 3.030 123.653 120.400 0.372 0.000 2.523 99 K HA 0.344 4.642 4.320 -0.038 0.000 0.257 99 K C -0.483 176.091 176.600 -0.043 0.000 0.932 99 K CA -1.581 54.755 56.287 0.082 0.000 0.812 99 K CB 1.907 34.377 32.500 -0.051 0.000 1.326 99 K HN -0.141 8.489 8.250 0.633 0.000 0.433 100 A N 2.802 125.439 122.820 -0.304 0.000 2.066 100 A HA -0.215 3.500 4.320 -1.009 0.000 0.218 100 A C 1.167 178.705 177.584 -0.077 0.000 1.157 100 A CA 2.840 54.615 52.037 -0.436 0.000 0.670 100 A CB -0.716 18.056 19.000 -0.381 0.000 0.804 100 A HN 0.741 8.733 8.150 -0.264 0.000 0.453 101 E N -3.862 116.259 120.200 -0.132 0.000 2.153 101 E HA -0.193 4.129 4.350 -0.047 0.000 0.194 101 E C 0.934 177.562 176.600 0.048 0.000 0.988 101 E CA 2.194 58.521 56.400 -0.122 0.000 0.811 101 E CB -0.408 29.098 29.700 -0.323 0.000 0.746 101 E HN 0.493 8.692 8.360 -0.209 0.035 0.466 102 Y N -3.308 117.210 120.300 0.363 0.000 2.475 102 Y HA -0.107 4.782 4.550 0.566 0.000 0.289 102 Y C 1.568 177.729 175.900 0.434 0.000 1.121 102 Y CA 1.060 59.491 58.100 0.551 0.000 1.257 102 Y CB -0.058 38.813 38.460 0.685 0.000 1.026 102 Y HN -0.687 7.504 8.280 0.074 0.133 0.555 103 F N -0.102 119.978 119.950 0.217 0.000 2.051 103 F HA -0.483 4.062 4.527 0.030 0.000 0.296 103 F C 2.001 177.782 175.800 -0.033 0.000 1.122 103 F CA 3.436 61.466 58.000 0.050 0.000 1.201 103 F CB -0.327 38.694 39.000 0.035 0.000 0.978 103 F HN -0.926 7.712 8.300 0.812 0.150 0.472 104 E N -1.433 118.904 120.200 0.229 0.000 2.068 104 E HA -0.442 3.979 4.350 0.118 0.000 0.207 104 E C -0.411 176.212 176.600 0.038 0.000 1.032 104 E CA 5.528 61.999 56.400 0.119 0.000 0.839 104 E CB -1.909 27.860 29.700 0.115 0.000 0.758 104 E HN -0.539 7.991 8.360 0.283 0.000 0.457 105 P HA -0.256 4.207 4.420 0.071 0.000 0.214 105 P C 1.354 178.464 177.300 -0.317 0.000 1.163 105 P CA 2.698 65.814 63.100 0.027 0.000 0.889 105 P CB -0.553 31.340 31.700 0.322 0.000 0.790 106 L N -3.325 117.418 121.223 -0.799 0.000 2.265 106 L HA -0.223 3.239 4.340 -1.464 0.000 0.215 106 L C 2.225 178.753 176.870 -0.570 0.000 1.117 106 L CA 2.447 56.561 54.840 -1.211 0.000 0.782 106 L CB -1.098 40.065 42.059 -1.493 0.000 0.914 106 L HN 0.017 7.844 8.230 -0.671 0.000 0.441 107 G N -2.104 106.541 108.800 -0.259 0.000 2.417 107 G HA2 -0.208 3.856 3.960 0.174 0.000 0.212 107 G HA3 -0.208 3.873 3.960 0.202 0.000 0.212 107 G C 0.483 175.381 174.900 -0.004 0.000 1.187 107 G CA 1.061 46.206 45.100 0.076 0.000 0.804 107 G HN 0.160 8.149 8.290 -0.223 0.168 0.534 108 A N 2.176 124.966 122.820 -0.051 0.000 1.883 108 A HA -0.461 3.792 4.320 -0.112 0.000 0.217 108 A C 1.515 179.036 177.584 -0.105 0.000 1.186 108 A CA 2.993 54.982 52.037 -0.079 0.000 0.624 108 A CB -0.648 18.339 19.000 -0.021 0.000 0.822 108 A HN 0.749 8.763 8.150 -0.031 0.117 0.444 109 S N -1.802 113.834 115.700 -0.107 0.000 2.419 109 S HA -0.266 4.173 4.470 -0.051 0.000 0.235 109 S C 2.126 176.637 174.600 -0.148 0.000 1.019 109 S CA 3.110 61.251 58.200 -0.098 0.000 0.982 109 S CB -0.138 63.008 63.200 -0.091 0.000 0.789 109 S HN -0.038 8.202 8.310 -0.116 0.000 0.490 110 L N 0.885 121.998 121.223 -0.184 0.000 2.056 110 L HA -0.223 4.002 4.340 -0.192 0.000 0.207 110 L C 1.348 178.120 176.870 -0.163 0.000 1.078 110 L CA 2.721 57.463 54.840 -0.164 0.000 0.749 110 L CB -0.082 41.960 42.059 -0.028 0.000 0.901 110 L HN -0.889 7.073 8.230 -0.188 0.155 0.433 111 L N -1.878 119.223 121.223 -0.204 0.000 2.043 111 L HA -0.523 3.779 4.340 -0.064 0.000 0.212 111 L C 1.933 178.739 176.870 -0.106 0.000 1.075 111 L CA 3.243 57.999 54.840 -0.139 0.000 0.752 111 L CB -0.747 41.213 42.059 -0.164 0.000 0.891 111 L HN -0.543 7.455 8.230 -0.246 0.084 0.432 112 S N -2.821 112.810 115.700 -0.116 0.000 2.419 112 S HA -0.393 4.047 4.470 -0.050 0.000 0.235 112 S C 1.063 175.505 174.600 -0.263 0.000 1.019 112 S CA 2.683 60.824 58.200 -0.099 0.000 0.982 112 S CB 0.042 63.210 63.200 -0.053 0.000 0.789 112 S HN -0.623 7.616 8.310 -0.114 0.003 0.490 113 A N 0.287 122.867 122.820 -0.401 0.000 1.935 113 A HA -0.036 3.056 4.320 -2.046 0.000 0.214 113 A C 2.342 179.560 177.584 -0.611 0.000 1.178 113 A CA 2.311 53.801 52.037 -0.912 0.000 0.640 113 A CB -0.185 18.541 19.000 -0.456 0.000 0.825 113 A HN -0.262 7.574 8.150 -0.262 0.157 0.447 114 M N -0.548 118.924 119.600 -0.214 0.000 2.089 114 M HA -0.478 4.009 4.480 0.011 0.000 0.257 114 M C 2.166 178.467 176.300 0.002 0.000 1.071 114 M CA 2.553 57.852 55.300 -0.001 0.000 1.096 114 M CB -1.687 31.057 32.600 0.240 0.000 1.330 114 M HN 0.058 8.166 8.290 -0.171 0.079 0.403 115 E N -1.452 118.741 120.200 -0.011 0.000 2.233 115 E HA -0.408 3.953 4.350 0.018 0.000 0.199 115 E C 2.006 178.705 176.600 0.164 0.000 1.004 115 E CA 2.755 59.190 56.400 0.058 0.000 0.819 115 E CB -0.312 29.432 29.700 0.073 0.000 0.738 115 E HN -0.578 7.749 8.360 -0.053 0.002 0.478 116 H N -2.201 116.867 119.070 -0.003 0.000 2.319 116 H HA -0.291 4.260 4.556 -0.008 0.000 0.297 116 H C 2.945 178.266 175.328 -0.011 0.000 1.097 116 H CA 1.797 57.841 56.048 -0.007 0.000 1.285 116 H CB 0.167 29.927 29.762 -0.004 0.000 1.368 116 H HN 0.108 8.266 8.280 0.085 0.173 0.495 117 R N -0.693 119.884 120.500 0.129 0.000 2.052 117 R HA -0.073 4.294 4.340 0.046 0.000 0.224 117 R C 1.932 178.246 176.300 0.024 0.000 1.165 117 R CA 2.285 58.416 56.100 0.052 0.000 0.939 117 R CB 0.763 31.078 30.300 0.025 0.000 0.834 117 R HN -0.354 7.991 8.270 0.126 0.000 0.435 118 I N -4.550 116.024 120.570 0.007 0.000 3.184 118 I HA 0.295 4.453 4.170 -0.020 0.000 0.311 118 I C -0.660 175.443 176.117 -0.022 0.000 1.243 118 I CA -1.605 59.681 61.300 -0.023 0.000 1.393 118 I CB -1.895 36.067 38.000 -0.063 0.000 1.471 118 I HN -0.588 7.629 8.210 0.011 0.000 0.540 119 G N 2.358 111.161 108.800 0.004 0.000 2.448 119 G HA2 -0.200 3.852 3.960 0.012 0.000 0.219 119 G HA3 -0.200 3.755 3.960 0.019 0.017 0.219 119 G C 0.156 175.048 174.900 -0.014 0.000 1.127 119 G CA 1.734 46.838 45.100 0.007 0.000 0.766 119 G HN -0.429 7.791 8.290 0.016 0.080 0.552 120 G N -2.126 106.663 108.800 -0.019 0.000 2.683 120 G HA2 0.078 4.025 3.960 -0.022 0.000 0.213 120 G HA3 0.078 4.026 3.960 -0.021 0.000 0.213 120 G C 0.349 175.227 174.900 -0.036 0.000 1.142 120 G CA 0.284 45.370 45.100 -0.024 0.000 0.793 120 G HN 0.350 8.602 8.290 -0.016 0.028 0.534 121 K N -0.770 119.601 120.400 -0.049 0.000 2.370 121 K HA 0.157 4.441 4.320 -0.060 0.000 0.194 121 K C -0.636 175.903 176.600 -0.101 0.000 1.070 121 K CA -0.481 55.764 56.287 -0.069 0.000 0.998 121 K CB 0.804 33.261 32.500 -0.072 0.000 0.911 121 K HN -0.808 7.248 8.250 -0.045 0.167 0.533 122 M N 3.349 122.889 119.600 -0.101 0.000 2.842 122 M HA -0.270 4.090 4.480 -0.201 0.000 0.314 122 M C -1.701 174.537 176.300 -0.103 0.000 1.646 122 M CA 0.057 55.279 55.300 -0.131 0.000 1.484 122 M CB -0.765 31.780 32.600 -0.093 0.000 1.727 122 M HN 0.166 8.307 8.290 -0.075 0.104 0.468 123 N N 5.923 124.553 118.700 -0.116 0.000 2.604 123 N HA 0.125 4.826 4.740 -0.064 0.000 0.297 123 N C 0.183 175.643 175.510 -0.083 0.000 1.266 123 N CA -1.198 51.802 53.050 -0.083 0.000 0.961 123 N CB 1.278 39.719 38.487 -0.077 0.000 1.166 123 N HN -0.500 7.791 8.380 -0.149 0.000 0.601 124 A N -0.609 122.175 122.820 -0.060 0.000 1.883 124 A HA -0.244 4.048 4.320 -0.046 0.000 0.217 124 A C 1.532 179.081 177.584 -0.059 0.000 1.186 124 A CA 3.351 55.358 52.037 -0.050 0.000 0.624 124 A CB -0.895 18.085 19.000 -0.034 0.000 0.822 124 A HN 0.447 8.567 8.150 -0.051 0.000 0.444 125 A N -3.649 119.133 122.820 -0.063 0.000 2.172 125 A HA -0.118 4.464 4.320 -0.043 -0.288 0.216 125 A C 1.816 179.335 177.584 -0.108 0.000 1.154 125 A CA 2.139 54.138 52.037 -0.064 0.000 0.701 125 A CB -0.874 18.093 19.000 -0.056 0.000 0.789 125 A HN 0.426 8.540 8.150 -0.059 0.000 0.465 126 A N -0.895 121.830 122.820 -0.158 0.000 1.911 126 A HA -0.137 3.967 4.320 -0.361 0.000 0.212 126 A C 1.240 178.665 177.584 -0.264 0.000 1.189 126 A CA 2.422 54.280 52.037 -0.298 0.000 0.639 126 A CB 0.309 19.111 19.000 -0.329 0.000 0.839 126 A HN -0.389 7.487 8.150 -0.133 0.194 0.449 127 K N -2.971 117.342 120.400 -0.146 0.000 2.228 127 K HA -0.206 4.086 4.320 -0.046 0.000 0.202 127 K C 1.379 177.966 176.600 -0.021 0.000 1.051 127 K CA 2.471 58.717 56.287 -0.068 0.000 0.960 127 K CB -0.077 32.388 32.500 -0.059 0.000 0.743 127 K HN -0.224 7.948 8.250 -0.130 0.000 0.458 128 D N -1.411 118.974 120.400 -0.024 0.000 2.213 128 D HA -0.165 4.481 4.640 0.009 0.000 0.205 128 D C 1.293 177.620 176.300 0.045 0.000 0.961 128 D CA 2.713 56.717 54.000 0.007 0.000 0.853 128 D CB -0.432 40.366 40.800 -0.004 0.000 0.967 128 D HN 0.034 8.352 8.370 -0.048 0.023 0.496 129 A N -0.270 122.576 122.820 0.042 0.000 1.897 129 A HA -0.195 4.343 4.320 0.103 -0.156 0.215 129 A C 1.801 179.554 177.584 0.282 0.000 1.181 129 A CA 2.779 54.883 52.037 0.112 0.000 0.620 129 A CB -0.418 18.608 19.000 0.044 0.000 0.821 129 A HN -0.721 7.421 8.150 -0.013 0.000 0.443 130 W N -2.292 119.011 121.300 0.005 0.000 2.467 130 W HA -0.247 4.532 4.660 0.198 0.000 0.275 130 W C 1.815 178.253 176.519 -0.135 0.000 1.239 130 W CA 2.618 59.960 57.345 -0.005 0.000 1.266 130 W CB -0.931 28.441 29.460 -0.148 0.000 1.112 130 W HN -0.402 7.905 8.180 0.212 0.000 0.576 131 A N -1.401 121.465 122.820 0.076 0.000 1.930 131 A HA -0.305 3.947 4.320 -0.113 0.000 0.217 131 A C 1.218 178.858 177.584 0.094 0.000 1.175 131 A CA 2.770 54.806 52.037 -0.001 0.000 0.627 131 A CB -1.044 17.954 19.000 -0.003 0.000 0.815 131 A HN -0.313 7.797 8.150 0.108 0.105 0.443 132 A N -3.256 119.636 122.820 0.120 0.000 1.975 132 A HA -0.235 4.142 4.320 0.094 0.000 0.215 132 A C 1.368 179.044 177.584 0.154 0.000 1.170 132 A CA 2.114 54.220 52.037 0.116 0.000 0.656 132 A CB -0.042 19.013 19.000 0.092 0.000 0.821 132 A HN -0.457 7.767 8.150 0.123 0.000 0.449 133 A N -1.021 121.933 122.820 0.222 0.000 1.930 133 A HA -0.119 4.294 4.320 0.156 0.000 0.215 133 A C 1.601 179.327 177.584 0.237 0.000 1.176 133 A CA 2.545 54.717 52.037 0.226 0.000 0.632 133 A CB -0.519 18.667 19.000 0.309 0.000 0.819 133 A HN -0.046 8.076 8.150 0.254 0.181 0.445 134 Y N -1.543 118.771 120.300 0.023 0.000 2.298 134 Y HA -0.399 4.114 4.550 -0.061 0.000 0.287 134 Y C 2.253 178.158 175.900 0.009 0.000 1.164 134 Y CA 3.098 61.184 58.100 -0.023 0.000 1.229 134 Y CB -0.884 37.555 38.460 -0.034 0.000 0.977 134 Y HN 0.399 8.885 8.280 0.541 0.119 0.538 135 A N -1.618 121.310 122.820 0.180 0.000 1.968 135 A HA -0.330 4.060 4.320 0.116 0.000 0.217 135 A C 1.500 179.126 177.584 0.070 0.000 1.169 135 A CA 2.910 55.013 52.037 0.111 0.000 0.638 135 A CB -0.870 18.186 19.000 0.094 0.000 0.812 135 A HN -0.021 8.119 8.150 0.205 0.133 0.446 136 D N -1.429 119.008 120.400 0.062 0.000 2.183 136 D HA -0.160 4.495 4.640 0.025 0.000 0.205 136 D C 2.455 178.758 176.300 0.005 0.000 0.962 136 D CA 3.691 57.710 54.000 0.031 0.000 0.849 136 D CB 0.079 40.902 40.800 0.038 0.000 0.978 136 D HN -0.439 7.850 8.370 0.086 0.133 0.488 137 I N 0.848 121.405 120.570 -0.023 0.000 2.133 137 I HA -0.458 3.671 4.170 -0.067 0.000 0.238 137 I C 1.883 177.979 176.117 -0.034 0.000 1.074 137 I CA 4.260 65.513 61.300 -0.078 0.000 1.342 137 I CB 0.329 38.204 38.000 -0.207 0.000 1.053 137 I HN 0.103 8.306 8.210 -0.010 0.000 0.404 138 S N -1.603 114.094 115.700 -0.005 0.000 2.423 138 S HA -0.232 4.348 4.470 0.183 0.000 0.231 138 S C 2.265 176.978 174.600 0.188 0.000 1.014 138 S CA 3.276 61.581 58.200 0.176 0.000 0.965 138 S CB -0.555 62.776 63.200 0.218 0.000 0.785 138 S HN -0.145 8.138 8.310 -0.045 0.000 0.495 139 G N 0.432 109.279 108.800 0.078 0.000 2.404 139 G HA2 -0.192 3.755 3.960 -0.021 0.000 0.215 139 G HA3 -0.192 3.888 3.960 0.009 -0.115 0.215 139 G C 1.014 175.902 174.900 -0.020 0.000 1.174 139 G CA 1.328 46.434 45.100 0.010 0.000 0.780 139 G HN -0.430 7.708 8.290 0.064 0.190 0.537 140 A N 3.360 126.175 122.820 -0.009 0.000 2.024 140 A HA -0.239 4.063 4.320 -0.031 0.000 0.220 140 A C 1.718 179.283 177.584 -0.031 0.000 1.164 140 A CA 2.307 54.330 52.037 -0.024 0.000 0.643 140 A CB -0.607 18.380 19.000 -0.022 0.000 0.806 140 A HN 0.198 8.234 8.150 0.001 0.115 0.451 141 L N -2.036 119.181 121.223 -0.010 0.000 2.376 141 L HA -0.123 4.295 4.340 -0.026 -0.094 0.219 141 L C 0.544 177.351 176.870 -0.104 0.000 1.133 141 L CA 1.597 56.426 54.840 -0.018 0.000 0.816 141 L CB 0.379 42.498 42.059 0.100 0.000 0.933 141 L HN -0.707 7.399 8.230 0.022 0.138 0.449 142 I N -1.957 118.523 120.570 -0.150 0.000 3.444 142 I HA -0.347 3.642 4.170 -0.301 0.000 0.287 142 I C 0.932 176.967 176.117 -0.136 0.000 1.302 142 I CA 1.931 63.099 61.300 -0.221 0.000 1.368 142 I CB -0.710 37.145 38.000 -0.242 0.000 1.048 142 I HN 0.082 8.044 8.210 -0.108 0.183 0.487 143 S N 1.120 116.763 115.700 -0.094 0.000 2.345 143 S HA -0.116 4.313 4.470 -0.067 0.000 0.219 143 S C 1.248 175.809 174.600 -0.065 0.000 1.031 143 S CA 2.890 61.048 58.200 -0.069 0.000 0.984 143 S CB 0.182 63.351 63.200 -0.052 0.000 0.874 143 S HN -0.499 7.573 8.310 -0.085 0.187 0.451 144 G N -0.103 108.660 108.800 -0.061 0.000 3.141 144 G HA2 0.118 4.052 3.960 -0.044 0.000 0.218 144 G HA3 0.118 4.213 3.960 -0.038 -0.158 0.218 144 G C -1.621 173.240 174.900 -0.065 0.000 1.170 144 G CA -0.333 44.737 45.100 -0.050 0.000 0.769 144 G HN -0.116 8.138 8.290 -0.061 0.000 0.546 145 L N -2.262 118.902 121.223 -0.098 0.000 2.469 145 L HA 0.141 4.539 4.340 -0.101 -0.118 0.253 145 L C -0.553 176.258 176.870 -0.099 0.000 1.143 145 L CA -0.324 54.444 54.840 -0.120 0.000 0.804 145 L CB 1.438 43.373 42.059 -0.208 0.000 1.214 145 L HN -0.918 7.044 8.230 -0.109 0.203 0.476 146 Q N -1.354 118.395 119.800 -0.085 0.000 2.420 146 Q HA -0.364 3.955 4.340 -0.036 0.000 0.359 146 Q C -0.627 175.349 176.000 -0.041 0.000 1.403 146 Q CA 0.681 56.450 55.803 -0.057 0.000 0.982 146 Q CB -2.037 26.655 28.738 -0.078 0.000 1.137 146 Q HN 0.281 8.500 8.270 -0.085 0.000 0.317 147 S N 0.000 115.684 115.700 -0.026 0.000 2.498 147 S HA 0.000 4.457 4.470 -0.022 0.000 0.327 147 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 147 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 147 S HN 0.000 8.297 8.310 -0.021 0.000 0.517