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 1rzw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTLKQVIVVR DDLKLSRGKL AVQVAHAAII GYLKSDSSLR RKWLDEGQKK DATA SEQUENCE VVLKVKSLEE LLGIKHKAES LGLVTGLVQD AGLTEVPPGT ITAVVIGPDE DATA SEQUENCE ERKIDKVTGN LPLLKLEHHH HHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 T N 5.371 119.911 114.554 -0.023 0.000 3.162 2 T HA 0.216 4.566 4.350 0.000 0.000 0.316 2 T C -1.476 173.197 174.700 -0.044 0.000 1.182 2 T CA -0.082 62.007 62.100 -0.019 0.000 1.015 2 T CB -0.807 68.049 68.868 -0.019 0.000 1.089 2 T HN -0.025 8.196 8.240 -0.031 0.000 0.646 3 L N 7.538 128.744 121.223 -0.029 0.000 2.317 3 L HA 0.303 4.767 4.340 -0.188 -0.237 0.281 3 L C -1.040 175.851 176.870 0.034 0.000 1.024 3 L CA -0.834 53.951 54.840 -0.092 0.000 0.810 3 L CB 1.640 43.626 42.059 -0.121 0.000 1.240 3 L HN -0.272 7.965 8.230 0.012 0.000 0.427 4 K N 1.612 122.027 120.400 0.024 0.000 2.535 4 K HA 0.239 4.690 4.320 0.217 0.000 0.251 4 K C -2.547 174.187 176.600 0.223 0.000 0.942 4 K CA -1.266 55.110 56.287 0.148 0.000 0.798 4 K CB 3.660 36.204 32.500 0.072 0.000 1.267 4 K HN 0.527 8.567 8.250 -0.108 0.146 0.434 5 Q N 6.784 126.783 119.800 0.332 0.000 2.333 5 Q HA 0.620 5.553 4.340 0.361 -0.376 0.265 5 Q C -1.970 174.148 176.000 0.196 0.000 0.989 5 Q CA -1.447 54.565 55.803 0.347 0.000 0.842 5 Q CB 2.744 31.713 28.738 0.385 0.000 1.262 5 Q HN -0.168 8.283 8.270 0.303 0.000 0.451 6 V N 6.777 126.785 119.914 0.157 0.000 2.851 6 V HA 0.689 5.089 4.120 0.123 -0.206 0.307 6 V C -1.657 174.504 176.094 0.112 0.000 1.129 6 V CA -1.309 61.062 62.300 0.118 0.000 0.932 6 V CB 4.502 36.376 31.823 0.085 0.000 1.024 6 V HN -0.267 8.017 8.190 0.156 0.000 0.426 7 I N 7.345 127.985 120.570 0.115 0.000 2.330 7 I HA 0.377 4.759 4.170 0.102 -0.151 0.289 7 I C -0.638 175.522 176.117 0.073 0.000 1.001 7 I CA -1.344 60.021 61.300 0.108 0.000 1.193 7 I CB 1.033 39.122 38.000 0.147 0.000 1.345 7 I HN -0.213 8.065 8.210 0.115 0.000 0.461 8 V N 7.486 127.435 119.914 0.059 0.000 2.567 8 V HA 0.468 4.808 4.120 0.040 -0.196 0.289 8 V C -0.711 175.404 176.094 0.036 0.000 1.049 8 V CA -1.290 61.035 62.300 0.042 0.000 0.969 8 V CB 1.199 33.044 31.823 0.036 0.000 0.995 8 V HN -0.013 8.214 8.190 0.061 0.000 0.471 9 V N -2.516 117.414 119.914 0.027 0.000 2.444 9 V HA 0.567 4.701 4.120 0.023 0.000 0.294 9 V C -1.871 174.232 176.094 0.015 0.000 1.022 9 V CA -2.727 59.585 62.300 0.020 0.000 0.850 9 V CB 2.208 34.040 31.823 0.014 0.000 0.992 9 V HN 0.785 8.990 8.190 0.025 0.000 0.426 10 R N 7.266 127.775 120.500 0.014 0.000 2.308 10 R HA 0.022 4.369 4.340 0.011 0.000 0.325 10 R C -1.379 174.925 176.300 0.007 0.000 1.161 10 R CA -0.603 55.504 56.100 0.011 0.000 1.022 10 R CB -0.448 29.859 30.300 0.011 0.000 1.091 10 R HN 0.100 8.265 8.270 0.016 0.114 0.497 11 D N 5.080 125.484 120.400 0.006 0.000 2.340 11 D HA -0.023 4.617 4.640 0.001 0.000 0.251 11 D C -1.094 175.207 176.300 0.003 0.000 1.080 11 D CA 0.376 54.377 54.000 0.002 0.000 0.971 11 D CB 1.960 42.760 40.800 -0.000 0.000 1.137 11 D HN -0.410 7.964 8.370 0.007 0.000 0.475 12 D N -0.083 120.317 120.400 0.001 0.000 2.952 12 D HA -0.366 4.274 4.640 -0.000 0.000 0.247 12 D C -1.963 174.338 176.300 0.002 0.000 1.039 12 D CA 0.683 54.683 54.000 0.001 0.000 0.838 12 D CB -0.459 40.343 40.800 0.003 0.000 1.033 12 D HN 0.278 8.647 8.370 -0.001 0.000 0.429 13 L N -0.650 120.573 121.223 0.000 0.000 2.270 13 L HA 0.160 4.501 4.340 0.002 0.000 0.286 13 L C 0.235 177.105 176.870 0.000 0.000 1.059 13 L CA -0.571 54.270 54.840 0.001 0.000 0.839 13 L CB 0.733 42.792 42.059 0.001 0.000 1.221 13 L HN -0.085 8.144 8.230 -0.001 0.000 0.431 14 K N 3.193 123.594 120.400 0.001 0.000 2.304 14 K HA -0.367 3.953 4.320 -0.000 0.000 0.204 14 K C 0.115 176.715 176.600 -0.000 0.000 1.044 14 K CA 2.281 58.568 56.287 0.000 0.000 0.932 14 K CB -0.206 32.294 32.500 0.001 0.000 0.735 14 K HN 0.265 8.516 8.250 0.002 0.000 0.468 15 L N -1.704 119.519 121.223 -0.000 0.000 2.456 15 L HA 0.021 4.360 4.340 -0.000 0.000 0.257 15 L C -0.547 176.323 176.870 -0.001 0.000 1.162 15 L CA -0.529 54.311 54.840 -0.000 0.000 0.808 15 L CB 0.813 42.872 42.059 0.001 0.000 1.136 15 L HN -0.639 7.519 8.230 0.001 0.072 0.466 16 S N -0.387 115.312 115.700 -0.001 0.000 2.737 16 S HA -0.193 4.275 4.470 -0.004 0.000 0.315 16 S C 1.023 175.621 174.600 -0.003 0.000 1.236 16 S CA 1.330 59.529 58.200 -0.002 0.000 1.093 16 S CB 0.123 63.322 63.200 -0.002 0.000 0.832 16 S HN 0.143 8.452 8.310 -0.001 0.000 0.507 17 R N 6.436 126.933 120.500 -0.005 0.000 2.335 17 R HA -0.082 4.254 4.340 -0.006 0.000 0.223 17 R C 1.267 177.561 176.300 -0.010 0.000 0.940 17 R CA 0.885 56.981 56.100 -0.007 0.000 1.086 17 R CB 0.095 30.390 30.300 -0.009 0.000 1.073 17 R HN 0.382 8.649 8.270 -0.006 0.000 0.504 18 G N 1.110 109.905 108.800 -0.008 0.000 2.607 18 G HA2 -0.197 3.755 3.960 -0.013 0.000 0.215 18 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.215 18 G C 0.305 175.199 174.900 -0.009 0.000 1.275 18 G CA 0.919 46.013 45.100 -0.010 0.000 0.842 18 G HN -0.064 8.131 8.290 -0.006 0.091 0.555 19 K N 2.401 122.800 120.400 -0.003 0.000 2.103 19 K HA -0.076 4.246 4.320 0.004 0.000 0.204 19 K C 2.096 178.698 176.600 0.003 0.000 1.052 19 K CA 2.412 58.701 56.287 0.003 0.000 0.945 19 K CB -0.161 32.345 32.500 0.010 0.000 0.722 19 K HN -0.101 8.148 8.250 -0.001 0.000 0.443 20 L N -1.929 119.294 121.223 0.001 0.000 2.046 20 L HA -0.203 4.142 4.340 0.009 0.000 0.208 20 L C 2.001 178.867 176.870 -0.006 0.000 1.077 20 L CA 2.726 57.567 54.840 0.002 0.000 0.747 20 L CB -1.416 40.644 42.059 0.002 0.000 0.896 20 L HN -0.097 8.133 8.230 -0.000 0.000 0.432 21 A N -1.561 121.250 122.820 -0.016 0.000 1.969 21 A HA -0.307 3.998 4.320 -0.026 0.000 0.218 21 A C 2.198 179.748 177.584 -0.057 0.000 1.169 21 A CA 2.821 54.840 52.037 -0.031 0.000 0.635 21 A CB -0.739 18.242 19.000 -0.033 0.000 0.810 21 A HN -0.609 7.529 8.150 -0.014 0.005 0.445 22 V N -0.089 119.793 119.914 -0.053 0.000 2.270 22 V HA -0.596 3.422 4.120 -0.171 0.000 0.245 22 V C 1.729 177.778 176.094 -0.076 0.000 1.043 22 V CA 4.617 66.860 62.300 -0.095 0.000 1.014 22 V CB -0.039 31.764 31.823 -0.034 0.000 0.645 22 V HN -0.704 7.353 8.190 -0.032 0.114 0.447 23 Q N -0.249 119.563 119.800 0.019 0.000 2.084 23 Q HA -0.312 4.133 4.340 0.176 0.000 0.202 23 Q C 2.282 178.315 176.000 0.055 0.000 0.978 23 Q CA 2.744 58.595 55.803 0.081 0.000 0.844 23 Q CB -0.592 28.183 28.738 0.061 0.000 0.898 23 Q HN 0.006 8.286 8.270 0.017 0.000 0.426 24 V N 0.885 120.807 119.914 0.013 0.000 2.343 24 V HA -0.462 3.677 4.120 0.031 0.000 0.247 24 V C 1.958 178.047 176.094 -0.008 0.000 1.051 24 V CA 4.360 66.667 62.300 0.012 0.000 1.036 24 V CB -0.559 31.265 31.823 0.002 0.000 0.654 24 V HN -0.040 8.151 8.190 0.002 0.000 0.451 25 A N -0.344 122.432 122.820 -0.074 0.000 1.908 25 A HA -0.370 3.906 4.320 -0.075 0.000 0.218 25 A C 2.217 179.742 177.584 -0.098 0.000 1.181 25 A CA 3.392 55.354 52.037 -0.124 0.000 0.627 25 A CB -0.909 17.954 19.000 -0.228 0.000 0.818 25 A HN 0.203 8.195 8.150 -0.090 0.105 0.445 26 H N -1.682 117.389 119.070 0.002 0.000 2.321 26 H HA -0.265 4.291 4.556 0.001 0.000 0.300 26 H C 2.470 177.807 175.328 0.016 0.000 1.087 26 H CA 2.471 58.522 56.048 0.005 0.000 1.319 26 H CB -0.090 29.675 29.762 0.005 0.000 1.379 26 H HN -0.424 7.754 8.280 -0.169 0.001 0.501 27 A N -1.415 121.495 122.820 0.149 0.000 1.972 27 A HA -0.313 4.064 4.320 0.095 0.000 0.219 27 A C 1.935 179.571 177.584 0.086 0.000 1.169 27 A CA 2.935 55.030 52.037 0.097 0.000 0.635 27 A CB -0.901 18.142 19.000 0.072 0.000 0.810 27 A HN 0.419 8.603 8.150 0.145 0.054 0.446 28 A N -1.943 120.919 122.820 0.070 0.000 1.940 28 A HA -0.295 4.076 4.320 0.086 0.000 0.219 28 A C 2.045 179.694 177.584 0.109 0.000 1.176 28 A CA 3.135 55.217 52.037 0.074 0.000 0.631 28 A CB -0.880 18.140 19.000 0.032 0.000 0.814 28 A HN 0.887 8.842 8.150 0.053 0.227 0.446 29 I N -0.907 119.716 120.570 0.088 0.000 2.233 29 I HA -0.449 3.769 4.170 0.081 0.000 0.243 29 I C 1.728 177.933 176.117 0.147 0.000 1.093 29 I CA 3.816 65.175 61.300 0.100 0.000 1.380 29 I CB -0.081 37.963 38.000 0.073 0.000 1.067 29 I HN -0.703 7.442 8.210 0.078 0.111 0.413 30 I N -0.243 120.396 120.570 0.114 0.000 2.226 30 I HA -0.393 3.830 4.170 0.088 0.000 0.245 30 I C 2.617 178.794 176.117 0.100 0.000 1.100 30 I CA 1.345 62.701 61.300 0.094 0.000 1.374 30 I CB -2.166 35.876 38.000 0.070 0.000 1.057 30 I HN -0.189 8.086 8.210 0.109 0.000 0.413 31 G N -0.750 108.115 108.800 0.107 0.000 2.404 31 G HA2 -0.319 3.682 3.960 0.068 0.000 0.215 31 G HA3 -0.319 3.697 3.960 0.094 0.000 0.215 31 G C 0.836 175.806 174.900 0.117 0.000 1.174 31 G CA 2.054 47.211 45.100 0.095 0.000 0.780 31 G HN 0.637 8.867 8.290 0.108 0.124 0.537 32 Y N 3.557 123.876 120.300 0.032 0.000 2.114 32 Y HA -0.371 4.202 4.550 0.038 0.000 0.284 32 Y C 1.545 177.459 175.900 0.025 0.000 1.143 32 Y CA 3.404 61.521 58.100 0.029 0.000 1.135 32 Y CB 0.308 38.780 38.460 0.020 0.000 0.980 32 Y HN -0.058 8.199 8.280 0.266 0.183 0.499 33 L N -2.454 118.929 121.223 0.266 0.000 2.131 33 L HA -0.494 3.942 4.340 0.159 0.000 0.210 33 L C 2.311 179.199 176.870 0.030 0.000 1.092 33 L CA 2.867 57.794 54.840 0.145 0.000 0.759 33 L CB -0.541 41.602 42.059 0.140 0.000 0.903 33 L HN 0.823 9.118 8.230 0.316 0.124 0.435 34 K N -0.886 119.532 120.400 0.031 0.000 2.032 34 K HA -0.397 3.933 4.320 0.018 0.000 0.209 34 K C 1.820 178.410 176.600 -0.016 0.000 1.048 34 K CA 3.151 59.446 56.287 0.012 0.000 0.927 34 K CB -0.312 32.202 32.500 0.023 0.000 0.712 34 K HN -0.077 8.105 8.250 0.062 0.105 0.441 35 S N -2.855 112.812 115.700 -0.054 0.000 2.404 35 S HA -0.044 4.419 4.470 -0.012 0.000 0.223 35 S C 1.254 175.784 174.600 -0.118 0.000 1.040 35 S CA 2.109 60.275 58.200 -0.058 0.000 0.957 35 S CB 0.852 64.023 63.200 -0.048 0.000 0.826 35 S HN -0.738 7.533 8.310 -0.066 0.000 0.491 36 D N 0.868 121.095 120.400 -0.288 0.000 2.309 36 D HA -0.233 4.188 4.640 -0.364 0.000 0.212 36 D C 1.635 177.850 176.300 -0.141 0.000 0.968 36 D CA 2.493 56.280 54.000 -0.356 0.000 0.882 36 D CB 0.051 40.445 40.800 -0.677 0.000 0.918 36 D HN 0.309 8.352 8.370 -0.361 0.111 0.503 37 S N 0.105 115.763 115.700 -0.070 0.000 2.523 37 S HA -0.289 4.176 4.470 -0.009 0.000 0.226 37 S C 1.570 176.155 174.600 -0.025 0.000 1.062 37 S CA 2.955 61.141 58.200 -0.023 0.000 1.207 37 S CB -0.087 63.111 63.200 -0.004 0.000 1.151 37 S HN -0.352 7.865 8.310 -0.069 0.051 0.408 38 S N -0.374 115.322 115.700 -0.007 0.000 2.503 38 S HA -0.018 4.449 4.470 -0.005 0.000 0.215 38 S C 1.625 176.243 174.600 0.029 0.000 1.003 38 S CA 0.878 59.081 58.200 0.006 0.000 0.910 38 S CB -0.071 63.140 63.200 0.019 0.000 0.790 38 S HN 0.068 8.377 8.310 -0.000 0.000 0.514 39 L N 2.606 123.860 121.223 0.052 0.000 2.072 39 L HA -0.257 4.219 4.340 0.227 0.000 0.205 39 L C 1.145 178.085 176.870 0.116 0.000 1.079 39 L CA 3.116 58.075 54.840 0.198 0.000 0.752 39 L CB -0.043 42.172 42.059 0.260 0.000 0.906 39 L HN -0.591 7.654 8.230 0.025 0.000 0.436 40 R N -2.576 117.799 120.500 -0.209 0.000 2.075 40 R HA -0.279 3.179 4.340 -1.470 0.000 0.232 40 R C 2.166 178.199 176.300 -0.445 0.000 1.126 40 R CA 2.116 57.819 56.100 -0.661 0.000 0.963 40 R CB -0.900 29.116 30.300 -0.474 0.000 0.858 40 R HN -0.646 7.535 8.270 -0.148 0.000 0.435 41 R N -3.991 116.389 120.500 -0.200 0.000 2.193 41 R HA -0.236 4.020 4.340 -0.139 0.000 0.229 41 R C 1.242 177.503 176.300 -0.064 0.000 1.110 41 R CA 1.589 57.618 56.100 -0.118 0.000 0.988 41 R CB -0.521 29.746 30.300 -0.055 0.000 0.871 41 R HN -0.112 8.069 8.270 -0.149 0.000 0.458 42 K N -1.158 119.245 120.400 0.005 0.000 1.965 42 K HA -0.212 4.157 4.320 0.082 0.000 0.214 42 K C 1.191 177.891 176.600 0.166 0.000 1.042 42 K CA 2.534 58.896 56.287 0.125 0.000 0.950 42 K CB 0.030 32.677 32.500 0.245 0.000 0.733 42 K HN -0.752 7.334 8.250 0.001 0.165 0.441 43 W N -3.996 117.297 121.300 -0.012 0.000 2.630 43 W HA 0.013 4.670 4.660 -0.005 0.000 0.275 43 W C 0.833 177.350 176.519 -0.003 0.000 1.192 43 W CA 1.292 58.632 57.345 -0.007 0.000 1.410 43 W CB 0.395 29.850 29.460 -0.009 0.000 1.075 43 W HN -0.636 7.913 8.180 0.614 0.000 0.581 44 L N 1.736 122.056 121.223 -1.505 0.000 2.447 44 L HA -0.492 3.295 4.340 -0.922 0.000 0.225 44 L C 1.508 178.111 176.870 -0.445 0.000 1.148 44 L CA 2.280 56.466 54.840 -1.089 0.000 0.808 44 L CB -0.132 41.243 42.059 -1.141 0.000 0.928 44 L HN -0.259 6.667 8.230 -2.172 0.000 0.448 45 D N -0.293 119.923 120.400 -0.308 0.000 2.244 45 D HA -0.435 4.119 4.640 -0.144 0.000 0.197 45 D C 1.905 178.143 176.300 -0.104 0.000 1.006 45 D CA 3.063 56.974 54.000 -0.149 0.000 0.888 45 D CB -0.160 40.594 40.800 -0.077 0.000 0.912 45 D HN -0.212 7.879 8.370 -0.327 0.083 0.452 46 E N -1.794 118.351 120.200 -0.092 0.000 2.072 46 E HA -0.201 4.131 4.350 -0.030 0.000 0.191 46 E C 1.371 177.938 176.600 -0.055 0.000 0.985 46 E CA 1.118 57.490 56.400 -0.046 0.000 0.801 46 E CB 0.536 30.230 29.700 -0.010 0.000 0.750 46 E HN -0.717 7.549 8.360 -0.111 0.027 0.452 47 G N -1.088 107.659 108.800 -0.088 0.000 2.160 47 G HA2 -0.340 3.566 3.960 -0.090 0.000 0.251 47 G HA3 -0.340 3.586 3.960 -0.057 0.000 0.251 47 G C -0.144 174.740 174.900 -0.025 0.000 1.008 47 G CA 0.822 45.882 45.100 -0.067 0.000 0.724 47 G HN 0.368 8.479 8.290 -0.138 0.096 0.514 48 Q N -3.492 116.302 119.800 -0.009 0.000 2.319 48 Q HA -0.059 4.286 4.340 0.008 0.000 0.209 48 Q C -0.528 175.491 176.000 0.032 0.000 0.884 48 Q CA 1.015 56.825 55.803 0.012 0.000 0.938 48 Q CB 0.177 28.925 28.738 0.017 0.000 1.098 48 Q HN 0.267 8.494 8.270 -0.013 0.035 0.517 49 K N -2.495 117.933 120.400 0.047 0.000 2.896 49 K HA 0.216 4.576 4.320 0.066 0.000 0.210 49 K C -1.488 175.165 176.600 0.089 0.000 1.116 49 K CA -1.716 54.620 56.287 0.081 0.000 1.050 49 K CB -0.434 32.144 32.500 0.130 0.000 0.812 49 K HN -0.238 7.986 8.250 0.031 0.045 0.462 50 K N 2.020 122.455 120.400 0.058 0.000 2.253 50 K HA 0.360 4.893 4.320 0.098 -0.155 0.277 50 K C -0.741 175.896 176.600 0.061 0.000 1.053 50 K CA -0.856 55.472 56.287 0.068 0.000 0.892 50 K CB -0.009 32.519 32.500 0.046 0.000 1.102 50 K HN -0.393 7.815 8.250 0.038 0.064 0.469 51 V N 6.540 126.499 119.914 0.074 0.000 3.147 51 V HA 0.241 4.385 4.120 0.040 0.000 0.306 51 V C -2.110 174.019 176.094 0.059 0.000 1.209 51 V CA -1.863 60.469 62.300 0.054 0.000 1.023 51 V CB 4.652 36.502 31.823 0.046 0.000 1.059 51 V HN 0.195 8.443 8.190 0.095 0.000 0.435 52 V N 2.995 122.933 119.914 0.041 0.000 2.540 52 V HA 0.433 4.732 4.120 0.054 -0.147 0.302 52 V C -1.055 175.057 176.094 0.029 0.000 1.035 52 V CA -1.382 60.942 62.300 0.039 0.000 0.873 52 V CB 1.668 33.507 31.823 0.027 0.000 0.992 52 V HN 0.094 8.302 8.190 0.030 0.000 0.428 53 L N 4.582 125.824 121.223 0.031 0.000 2.230 53 L HA 0.484 4.835 4.340 0.019 0.000 0.255 53 L C -1.370 175.512 176.870 0.021 0.000 1.039 53 L CA -1.791 53.064 54.840 0.024 0.000 0.846 53 L CB 3.362 45.436 42.059 0.026 0.000 1.419 53 L HN -0.040 8.214 8.230 0.039 0.000 0.435 54 K N -1.034 119.377 120.400 0.017 0.000 2.106 54 K HA 0.392 4.929 4.320 0.015 -0.208 0.246 54 K C -0.954 175.656 176.600 0.017 0.000 0.987 54 K CA -0.993 55.303 56.287 0.015 0.000 0.904 54 K CB 1.685 34.192 32.500 0.011 0.000 1.071 54 K HN 0.169 8.429 8.250 0.016 0.000 0.453 55 V N 2.036 121.960 119.914 0.016 0.000 2.539 55 V HA -0.023 4.108 4.120 0.018 0.000 0.292 55 V C 0.353 176.455 176.094 0.014 0.000 1.045 55 V CA -1.210 61.100 62.300 0.016 0.000 0.945 55 V CB 1.173 33.006 31.823 0.017 0.000 0.993 55 V HN -0.158 8.041 8.190 0.015 0.000 0.464 56 K N 3.639 124.047 120.400 0.014 0.000 2.067 56 K HA -0.103 4.224 4.320 0.012 0.000 0.203 56 K C -0.400 176.207 176.600 0.011 0.000 1.048 56 K CA 0.968 57.262 56.287 0.012 0.000 0.954 56 K CB 0.490 32.997 32.500 0.012 0.000 0.737 56 K HN 0.255 8.514 8.250 0.015 0.000 0.444 57 S N -2.827 112.880 115.700 0.011 0.000 2.535 57 S HA 0.168 4.643 4.470 0.009 0.000 0.272 57 S C -0.993 173.613 174.600 0.010 0.000 1.149 57 S CA -1.122 57.084 58.200 0.010 0.000 0.888 57 S CB 2.581 65.786 63.200 0.009 0.000 1.110 57 S HN -0.653 7.664 8.310 0.013 0.000 0.463 58 L N 5.864 127.092 121.223 0.008 0.000 2.042 58 L HA -0.298 4.048 4.340 0.010 0.000 0.210 58 L C 0.531 177.405 176.870 0.007 0.000 1.076 58 L CA 3.378 58.223 54.840 0.008 0.000 0.749 58 L CB 0.225 42.288 42.059 0.005 0.000 0.893 58 L HN 0.555 8.790 8.230 0.007 0.000 0.432 59 E N -1.483 118.720 120.200 0.006 0.000 2.077 59 E HA -0.431 3.920 4.350 0.002 0.000 0.193 59 E C 1.839 178.445 176.600 0.010 0.000 0.989 59 E CA 3.498 59.901 56.400 0.005 0.000 0.800 59 E CB -0.495 29.208 29.700 0.005 0.000 0.746 59 E HN 0.212 8.571 8.360 0.006 0.005 0.452 60 E N -0.741 119.466 120.200 0.012 0.000 2.106 60 E HA -0.230 4.130 4.350 0.016 0.000 0.192 60 E C 1.961 178.573 176.600 0.019 0.000 0.984 60 E CA 2.453 58.862 56.400 0.015 0.000 0.806 60 E CB -0.751 28.957 29.700 0.014 0.000 0.750 60 E HN -0.033 8.333 8.360 0.010 0.000 0.458 61 L N 0.365 121.599 121.223 0.018 0.000 2.005 61 L HA -0.207 4.148 4.340 0.024 0.000 0.207 61 L C 1.579 178.464 176.870 0.026 0.000 1.072 61 L CA 3.276 58.130 54.840 0.022 0.000 0.744 61 L CB -0.304 41.767 42.059 0.020 0.000 0.895 61 L HN -0.024 8.207 8.230 0.015 0.008 0.433 62 L N -1.746 119.488 121.223 0.018 0.000 2.127 62 L HA -0.402 3.946 4.340 0.014 0.000 0.211 62 L C 1.929 178.818 176.870 0.031 0.000 1.089 62 L CA 3.524 58.372 54.840 0.012 0.000 0.757 62 L CB -0.266 41.789 42.059 -0.008 0.000 0.899 62 L HN 0.314 8.552 8.230 0.013 0.000 0.434 63 G N -1.864 106.957 108.800 0.035 0.000 2.404 63 G HA2 -0.290 3.712 3.960 0.070 0.000 0.214 63 G HA3 -0.290 3.695 3.960 0.041 0.000 0.214 63 G C 1.008 175.953 174.900 0.075 0.000 1.189 63 G CA 1.999 47.133 45.100 0.057 0.000 0.789 63 G HN -0.331 7.873 8.290 0.024 0.100 0.533 64 I N 0.043 120.643 120.570 0.050 0.000 2.353 64 I HA -0.223 3.967 4.170 0.033 0.000 0.248 64 I C 1.108 177.253 176.117 0.046 0.000 1.119 64 I CA 2.527 63.850 61.300 0.039 0.000 1.417 64 I CB -0.318 37.696 38.000 0.024 0.000 1.078 64 I HN -0.070 8.163 8.210 0.038 0.000 0.421 65 K N 0.580 121.014 120.400 0.057 0.000 2.103 65 K HA -0.418 3.924 4.320 0.037 0.000 0.207 65 K C 1.909 178.567 176.600 0.098 0.000 1.048 65 K CA 3.106 59.429 56.287 0.059 0.000 0.930 65 K CB -1.334 31.199 32.500 0.056 0.000 0.716 65 K HN 0.371 8.652 8.250 0.052 0.000 0.444 66 H N 1.198 120.265 119.070 -0.005 0.000 2.357 66 H HA -0.137 4.415 4.556 -0.008 0.000 0.301 66 H C 1.856 177.177 175.328 -0.011 0.000 1.082 66 H CA 2.627 58.670 56.048 -0.007 0.000 1.342 66 H CB 0.006 29.765 29.762 -0.005 0.000 1.389 66 H HN -0.623 7.760 8.280 0.185 0.008 0.511 67 K N -0.963 119.437 120.400 0.000 0.000 2.057 67 K HA -0.400 3.846 4.320 -0.124 0.000 0.207 67 K C 2.129 178.682 176.600 -0.079 0.000 1.049 67 K CA 3.049 59.295 56.287 -0.068 0.000 0.931 67 K CB 0.042 32.530 32.500 -0.019 0.000 0.714 67 K HN -0.549 7.656 8.250 0.079 0.092 0.440 68 A N -2.039 120.754 122.820 -0.044 0.000 1.877 68 A HA -0.218 4.067 4.320 -0.058 0.000 0.216 68 A C 2.220 179.761 177.584 -0.070 0.000 1.186 68 A CA 2.875 54.881 52.037 -0.051 0.000 0.620 68 A CB -0.834 18.148 19.000 -0.030 0.000 0.822 68 A HN 0.289 8.250 8.150 -0.013 0.181 0.443 69 E N -0.873 119.290 120.200 -0.061 0.000 2.265 69 E HA -0.272 4.284 4.350 -0.052 -0.238 0.196 69 E C 2.727 179.253 176.600 -0.123 0.000 0.996 69 E CA 2.198 58.558 56.400 -0.067 0.000 0.832 69 E CB -0.191 29.505 29.700 -0.006 0.000 0.756 69 E HN 0.295 8.529 8.360 -0.033 0.107 0.491 70 S N 0.749 116.339 115.700 -0.183 0.000 2.400 70 S HA -0.216 4.121 4.470 -0.222 0.000 0.232 70 S C 1.317 175.848 174.600 -0.115 0.000 1.025 70 S CA 3.072 61.158 58.200 -0.189 0.000 0.993 70 S CB 0.040 63.122 63.200 -0.197 0.000 0.808 70 S HN -0.249 7.783 8.310 -0.188 0.165 0.478 71 L N -4.985 116.180 121.223 -0.097 0.000 2.629 71 L HA 0.462 4.759 4.340 -0.073 0.000 0.230 71 L C 0.347 177.170 176.870 -0.077 0.000 1.151 71 L CA -0.464 54.328 54.840 -0.080 0.000 0.924 71 L CB -0.038 41.975 42.059 -0.078 0.000 1.137 71 L HN -0.667 7.486 8.230 -0.099 0.017 0.457 72 G N -2.120 106.634 108.800 -0.076 0.000 2.132 72 G HA2 -0.424 3.503 3.960 -0.055 0.000 0.228 72 G HA3 -0.424 3.499 3.960 -0.062 0.000 0.228 72 G C -1.089 173.765 174.900 -0.077 0.000 1.000 72 G CA 0.079 45.140 45.100 -0.065 0.000 0.693 72 G HN -0.162 7.867 8.290 -0.083 0.211 0.515 73 L N 0.090 121.262 121.223 -0.085 0.000 2.326 73 L HA 0.203 4.462 4.340 -0.135 0.000 0.278 73 L C -0.329 176.499 176.870 -0.070 0.000 1.092 73 L CA -0.400 54.377 54.840 -0.104 0.000 0.810 73 L CB 1.855 43.848 42.059 -0.110 0.000 1.153 73 L HN -0.868 7.313 8.230 -0.082 0.000 0.439 74 V N 6.611 126.483 119.914 -0.071 0.000 2.397 74 V HA 0.024 4.135 4.120 -0.015 0.000 0.262 74 V C -1.159 174.929 176.094 -0.010 0.000 1.047 74 V CA 0.699 62.984 62.300 -0.025 0.000 1.003 74 V CB -0.793 31.026 31.823 -0.006 0.000 1.037 74 V HN 0.398 8.522 8.190 -0.109 0.000 0.480 75 T N 5.437 119.994 114.554 0.004 0.000 2.903 75 T HA 0.894 5.467 4.350 0.022 -0.210 0.299 75 T C -1.157 173.562 174.700 0.032 0.000 1.093 75 T CA -2.336 59.776 62.100 0.019 0.000 1.002 75 T CB 3.296 72.174 68.868 0.017 0.000 1.127 75 T HN -0.365 7.879 8.240 0.007 0.000 0.488 76 G N 1.011 109.832 108.800 0.035 0.000 2.655 76 G HA2 0.236 4.218 3.960 0.038 0.000 0.296 76 G HA3 0.236 4.215 3.960 0.032 0.000 0.296 76 G C -2.933 171.988 174.900 0.035 0.000 1.485 76 G CA 0.292 45.413 45.100 0.035 0.000 0.869 76 G HN -0.369 7.943 8.290 0.036 0.000 0.540 77 L N 0.788 122.028 121.223 0.029 0.000 2.315 77 L HA 0.403 4.823 4.340 0.032 -0.061 0.283 77 L C -1.466 175.422 176.870 0.030 0.000 1.089 77 L CA -0.176 54.680 54.840 0.028 0.000 0.833 77 L CB 0.699 42.770 42.059 0.019 0.000 1.170 77 L HN 0.166 8.411 8.230 0.025 0.000 0.442 78 V N 6.146 126.082 119.914 0.037 0.000 2.461 78 V HA -0.008 4.136 4.120 0.039 0.000 0.275 78 V C -1.179 174.936 176.094 0.035 0.000 1.047 78 V CA 0.552 62.877 62.300 0.041 0.000 0.955 78 V CB 0.562 32.419 31.823 0.056 0.000 0.988 78 V HN 0.632 8.755 8.190 0.040 0.091 0.471 79 Q N 3.861 123.681 119.800 0.032 0.000 3.019 79 Q HA 0.220 4.577 4.340 0.027 0.000 0.337 79 Q C -1.725 174.294 176.000 0.031 0.000 0.900 79 Q CA -2.062 53.757 55.803 0.028 0.000 0.800 79 Q CB 3.969 32.720 28.738 0.020 0.000 1.437 79 Q HN 0.062 8.352 8.270 0.033 0.000 0.505 80 D N 0.576 120.993 120.400 0.029 0.000 2.422 80 D HA -0.166 4.499 4.640 0.042 0.000 0.283 80 D C 0.951 177.269 176.300 0.030 0.000 1.428 80 D CA 1.539 55.559 54.000 0.033 0.000 1.117 80 D CB -1.475 39.342 40.800 0.027 0.000 1.120 80 D HN 0.360 8.744 8.370 0.024 0.000 0.543 81 A N 4.574 127.415 122.820 0.035 0.000 1.933 81 A HA -0.215 4.121 4.320 0.026 0.000 0.218 81 A C 1.118 178.716 177.584 0.024 0.000 1.175 81 A CA 2.584 54.639 52.037 0.029 0.000 0.628 81 A CB -0.175 18.846 19.000 0.035 0.000 0.814 81 A HN 0.092 8.269 8.150 0.043 -0.001 0.444 82 G N -2.447 106.368 108.800 0.025 0.000 2.475 82 G HA2 -0.246 3.722 3.960 0.013 0.000 0.220 82 G HA3 -0.246 3.724 3.960 0.016 0.000 0.220 82 G C 0.010 174.918 174.900 0.014 0.000 1.125 82 G CA 0.923 46.033 45.100 0.017 0.000 0.755 82 G HN 0.372 8.668 8.290 0.032 0.012 0.565 83 L N -0.960 120.273 121.223 0.016 0.000 2.416 83 L HA 0.337 4.684 4.340 0.010 0.000 0.263 83 L C -0.896 175.981 176.870 0.011 0.000 1.065 83 L CA -0.408 54.440 54.840 0.012 0.000 0.798 83 L CB 1.310 43.376 42.059 0.013 0.000 1.267 83 L HN -0.749 7.372 8.230 0.020 0.121 0.467 84 T N -2.638 111.921 114.554 0.009 0.000 4.200 84 T HA 0.146 4.501 4.350 0.008 0.000 0.210 84 T C -1.220 173.483 174.700 0.005 0.000 0.898 84 T CA 0.397 62.501 62.100 0.007 0.000 1.549 84 T CB -0.599 68.274 68.868 0.007 0.000 0.757 84 T HN -0.002 8.243 8.240 0.008 0.000 0.613 85 E N 2.667 122.870 120.200 0.005 0.000 3.762 85 E HA 0.270 4.621 4.350 0.002 0.000 0.198 85 E C -0.910 175.691 176.600 0.002 0.000 1.298 85 E CA 0.246 56.648 56.400 0.003 0.000 1.439 85 E CB 0.803 30.505 29.700 0.003 0.000 2.030 85 E HN 0.394 8.758 8.360 0.006 0.000 0.547 86 V N 1.568 121.484 119.914 0.003 0.000 2.311 86 V HA 0.402 4.523 4.120 0.001 0.000 0.275 86 V C -1.951 174.145 176.094 0.003 0.000 1.022 86 V CA -2.808 59.493 62.300 0.002 0.000 0.830 86 V CB -0.312 31.513 31.823 0.002 0.000 1.012 86 V HN -0.330 7.863 8.190 0.004 0.000 0.452 87 P HA 0.044 4.511 4.420 0.006 -0.044 0.216 87 P C -1.914 175.389 177.300 0.005 0.000 1.153 87 P CA 0.681 63.783 63.100 0.004 0.000 0.858 87 P CB -1.391 30.310 31.700 0.001 0.000 0.789 88 P HA -0.265 4.157 4.420 0.004 0.000 0.272 88 P C 0.690 177.993 177.300 0.005 0.000 1.248 88 P CA 0.657 63.759 63.100 0.003 0.000 0.799 88 P CB 0.000 31.702 31.700 0.002 0.000 0.997 89 G N -2.834 105.968 108.800 0.004 0.000 2.345 89 G HA2 -0.249 3.713 3.960 0.004 0.000 0.218 89 G HA3 -0.249 3.714 3.960 0.005 0.000 0.218 89 G C -0.616 174.288 174.900 0.006 0.000 1.058 89 G CA -0.097 45.005 45.100 0.005 0.000 0.632 89 G HN 0.329 8.621 8.290 0.004 0.000 0.508 90 T N 0.629 115.187 114.554 0.007 0.000 2.937 90 T HA 0.328 4.682 4.350 0.007 0.000 0.283 90 T C -0.776 173.929 174.700 0.007 0.000 1.012 90 T CA -2.272 59.833 62.100 0.008 0.000 0.997 90 T CB 2.659 71.534 68.868 0.012 0.000 1.136 90 T HN -0.846 7.303 8.240 0.007 0.096 0.551 91 I N -3.631 116.943 120.570 0.006 0.000 3.322 91 I HA 0.083 4.256 4.170 0.006 0.000 0.296 91 I C -0.842 175.281 176.117 0.010 0.000 1.101 91 I CA -0.537 60.767 61.300 0.006 0.000 1.166 91 I CB 1.155 39.157 38.000 0.004 0.000 1.475 91 I HN 0.120 8.333 8.210 0.006 0.000 0.665 92 T N 3.284 117.845 114.554 0.011 0.000 3.042 92 T HA 0.213 4.572 4.350 0.015 0.000 0.356 92 T C -1.188 173.524 174.700 0.020 0.000 1.233 92 T CA 0.214 62.323 62.100 0.015 0.000 1.038 92 T CB -0.093 68.783 68.868 0.013 0.000 1.089 92 T HN -0.310 7.936 8.240 0.010 0.000 0.531 93 A N 8.117 130.952 122.820 0.024 0.000 2.316 93 A HA 0.671 5.162 4.320 0.031 -0.152 0.284 93 A C -2.335 175.272 177.584 0.039 0.000 1.115 93 A CA -1.870 50.186 52.037 0.032 0.000 0.812 93 A CB 2.267 21.288 19.000 0.035 0.000 1.064 93 A HN 0.213 8.376 8.150 0.023 0.000 0.489 94 V N 0.624 120.566 119.914 0.047 0.000 2.971 94 V HA 0.604 4.965 4.120 0.047 -0.213 0.309 94 V C -2.493 173.640 176.094 0.065 0.000 1.130 94 V CA -2.116 60.214 62.300 0.050 0.000 0.964 94 V CB 4.226 36.074 31.823 0.041 0.000 1.029 94 V HN 0.494 8.713 8.190 0.049 0.000 0.427 95 V N 6.001 125.953 119.914 0.064 0.000 2.417 95 V HA 0.356 4.533 4.120 0.095 0.000 0.291 95 V C -2.553 173.576 176.094 0.058 0.000 1.024 95 V CA -2.603 59.740 62.300 0.073 0.000 0.861 95 V CB 2.451 34.311 31.823 0.062 0.000 0.985 95 V HN 0.007 8.229 8.190 0.054 0.000 0.436 96 I N 7.648 128.261 120.570 0.071 0.000 2.436 96 I HA 0.420 4.611 4.170 0.033 0.000 0.289 96 I C -0.280 175.886 176.117 0.083 0.000 1.010 96 I CA -1.749 59.583 61.300 0.054 0.000 1.098 96 I CB 2.599 40.625 38.000 0.043 0.000 1.266 96 I HN -0.255 8.009 8.210 0.090 0.000 0.434 97 G N 4.749 113.568 108.800 0.032 0.000 2.394 97 G HA2 0.044 4.181 3.960 0.294 0.000 0.256 97 G HA3 0.044 3.917 3.960 -0.145 0.000 0.256 97 G C -1.941 172.859 174.900 -0.166 0.000 1.504 97 G CA -0.334 44.766 45.100 0.000 0.000 1.051 97 G HN 0.438 8.726 8.290 -0.003 0.000 0.550 98 P HA -0.007 4.227 4.420 -0.407 -0.058 0.235 98 P C -1.473 175.608 177.300 -0.364 0.000 1.765 98 P CA -0.585 62.013 63.100 -0.837 0.000 1.034 98 P CB -1.824 28.827 31.700 -1.748 0.000 1.984 99 D N 2.455 122.760 120.400 -0.158 0.000 2.372 99 D HA -0.168 4.398 4.640 -0.123 0.000 0.243 99 D C -0.774 175.479 176.300 -0.078 0.000 1.297 99 D CA -0.656 53.285 54.000 -0.099 0.000 0.958 99 D CB 0.364 41.142 40.800 -0.036 0.000 1.114 99 D HN 0.384 8.613 8.370 -0.078 0.094 0.496 100 E N -1.184 118.983 120.200 -0.056 0.000 2.046 100 E HA 0.146 4.684 4.350 -0.041 -0.213 0.279 100 E C 1.077 177.669 176.600 -0.012 0.000 0.989 100 E CA -0.621 55.757 56.400 -0.037 0.000 0.798 100 E CB -0.032 29.645 29.700 -0.039 0.000 1.086 100 E HN 0.217 8.545 8.360 -0.053 0.000 0.399 101 E N 6.129 126.331 120.200 0.003 0.000 2.233 101 E HA -0.456 3.906 4.350 0.021 0.000 0.199 101 E C 1.412 178.017 176.600 0.009 0.000 1.004 101 E CA 2.897 59.307 56.400 0.016 0.000 0.819 101 E CB -0.571 29.144 29.700 0.026 0.000 0.738 101 E HN 0.559 8.921 8.360 0.005 0.000 0.478 102 R N -1.577 118.924 120.500 0.002 0.000 2.081 102 R HA -0.331 4.012 4.340 0.004 0.000 0.235 102 R C 2.192 178.492 176.300 -0.001 0.000 1.131 102 R CA 3.195 59.295 56.100 0.001 0.000 0.960 102 R CB -0.020 30.278 30.300 -0.004 0.000 0.856 102 R HN -0.564 7.657 8.270 -0.002 0.049 0.436 103 K N -0.622 119.775 120.400 -0.005 0.000 2.137 103 K HA -0.080 4.238 4.320 -0.003 0.000 0.202 103 K C 1.802 178.402 176.600 0.001 0.000 1.052 103 K CA 2.238 58.522 56.287 -0.005 0.000 0.961 103 K CB -0.526 31.967 32.500 -0.012 0.000 0.741 103 K HN -0.190 7.961 8.250 -0.009 0.093 0.452 104 I N 0.328 120.900 120.570 0.003 0.000 2.454 104 I HA -0.511 3.666 4.170 0.010 0.000 0.254 104 I C 1.355 177.480 176.117 0.013 0.000 1.156 104 I CA 3.443 64.749 61.300 0.011 0.000 1.433 104 I CB -0.142 37.868 38.000 0.017 0.000 1.082 104 I HN 0.012 8.222 8.210 0.000 0.000 0.432 105 D N 0.322 120.729 120.400 0.012 0.000 2.092 105 D HA -0.357 4.293 4.640 0.015 0.000 0.193 105 D C 1.664 177.971 176.300 0.011 0.000 0.994 105 D CA 4.735 58.742 54.000 0.013 0.000 0.828 105 D CB 0.136 40.943 40.800 0.011 0.000 0.963 105 D HN -0.219 8.133 8.370 0.010 0.024 0.450 106 K N -2.165 118.240 120.400 0.009 0.000 2.062 106 K HA -0.158 4.167 4.320 0.009 0.000 0.205 106 K C 2.628 179.234 176.600 0.009 0.000 1.051 106 K CA 2.464 58.756 56.287 0.008 0.000 0.941 106 K CB -0.172 32.331 32.500 0.006 0.000 0.719 106 K HN -0.707 7.547 8.250 0.007 0.000 0.440 107 V N -0.082 119.837 119.914 0.009 0.000 2.307 107 V HA -0.292 3.834 4.120 0.010 0.000 0.245 107 V C 1.795 177.897 176.094 0.013 0.000 1.045 107 V CA 3.768 66.074 62.300 0.010 0.000 1.024 107 V CB 0.057 31.886 31.823 0.009 0.000 0.651 107 V HN 0.232 8.426 8.190 0.008 0.000 0.449 108 T N -5.533 109.030 114.554 0.015 0.000 3.060 108 T HA -0.023 4.337 4.350 0.018 0.000 0.249 108 T C 0.487 175.196 174.700 0.016 0.000 1.079 108 T CA -0.133 61.978 62.100 0.018 0.000 1.013 108 T CB 0.581 69.462 68.868 0.022 0.000 0.975 108 T HN -0.083 8.041 8.240 0.014 0.125 0.518 109 G N 2.348 111.156 108.800 0.015 0.000 2.487 109 G HA2 -0.381 3.689 3.960 0.013 0.000 0.243 109 G HA3 -0.381 3.588 3.960 0.014 0.000 0.243 109 G C -0.671 174.238 174.900 0.015 0.000 0.918 109 G CA 0.342 45.451 45.100 0.014 0.000 1.260 109 G HN -0.497 7.750 8.290 0.014 0.051 0.408 110 N N 1.751 120.460 118.700 0.016 0.000 2.370 110 N HA -0.051 4.700 4.740 0.018 0.000 0.198 110 N C 0.251 175.770 175.510 0.014 0.000 1.156 110 N CA 0.107 53.167 53.050 0.017 0.000 0.839 110 N CB 0.683 39.181 38.487 0.019 0.000 0.989 110 N HN -0.345 8.044 8.380 0.015 0.000 0.468 111 L N 0.205 121.436 121.223 0.013 0.000 2.426 111 L HA 0.146 4.493 4.340 0.012 0.000 0.271 111 L C -1.513 175.363 176.870 0.010 0.000 1.169 111 L CA -1.839 53.008 54.840 0.012 0.000 0.836 111 L CB -1.103 40.963 42.059 0.012 0.000 1.112 111 L HN -0.231 7.909 8.230 0.013 0.098 0.465 112 P HA -0.151 4.270 4.420 0.002 0.000 0.261 112 P C -1.377 175.925 177.300 0.002 0.000 1.165 112 P CA 0.284 63.386 63.100 0.003 0.000 0.759 112 P CB 0.204 31.904 31.700 0.000 0.000 0.772 113 L N 1.506 122.729 121.223 -0.000 0.000 2.416 113 L HA -0.059 4.285 4.340 0.005 0.000 0.272 113 L C 0.496 177.363 176.870 -0.004 0.000 1.161 113 L CA -0.286 54.555 54.840 0.001 0.000 0.845 113 L CB 0.397 42.455 42.059 -0.000 0.000 1.119 113 L HN -0.194 8.035 8.230 -0.002 0.000 0.464 114 L N -0.375 120.850 121.223 0.004 0.000 2.417 114 L HA 0.168 4.507 4.340 -0.002 0.000 0.268 114 L C 0.062 176.933 176.870 0.001 0.000 1.158 114 L CA -0.199 54.644 54.840 0.005 0.000 0.819 114 L CB 0.460 42.532 42.059 0.022 0.000 1.112 114 L HN -0.113 8.123 8.230 0.009 0.000 0.458 115 K N 1.460 121.852 120.400 -0.014 0.000 2.363 115 K HA -0.022 4.290 4.320 -0.012 0.000 0.289 115 K C 0.076 176.701 176.600 0.042 0.000 1.063 115 K CA 0.373 56.655 56.287 -0.009 0.000 0.967 115 K CB -0.278 32.182 32.500 -0.066 0.000 0.987 115 K HN 0.087 8.321 8.250 -0.028 0.000 0.473 116 L N 2.759 124.007 121.223 0.042 0.000 2.492 116 L HA 0.071 4.448 4.340 0.061 0.000 0.223 116 L C 0.430 177.359 176.870 0.098 0.000 1.132 116 L CA 1.207 56.083 54.840 0.059 0.000 0.850 116 L CB 0.066 42.149 42.059 0.040 0.000 0.966 116 L HN 0.173 8.419 8.230 0.026 0.000 0.454 117 E N -1.656 118.604 120.200 0.100 0.000 2.855 117 E HA -0.012 4.407 4.350 0.116 0.000 0.259 117 E C -0.243 176.531 176.600 0.291 0.000 1.390 117 E CA -0.572 55.912 56.400 0.140 0.000 1.069 117 E CB 0.523 30.272 29.700 0.082 0.000 1.172 117 E HN -0.470 7.872 8.360 0.070 0.060 0.668 118 H N 0.234 119.348 119.070 0.072 0.000 2.934 118 H HA 0.092 4.703 4.556 0.091 0.000 0.273 118 H C 0.060 175.508 175.328 0.200 0.000 1.121 118 H CA 0.078 56.188 56.048 0.105 0.000 1.451 118 H CB -0.826 28.979 29.762 0.072 0.000 1.469 118 H HN 0.189 8.606 8.280 0.228 0.000 0.476 119 H N 7.373 126.547 119.070 0.173 0.000 2.298 119 H HA -0.011 4.632 4.556 0.145 0.000 0.318 119 H C -0.604 174.907 175.328 0.305 0.000 1.064 119 H CA 0.947 57.104 56.048 0.181 0.000 1.415 119 H CB 1.310 31.164 29.762 0.153 0.000 1.453 119 H HN 0.169 8.623 8.280 0.291 0.000 0.546 120 H N -2.728 116.247 119.070 -0.159 0.000 2.951 120 H HA 0.207 4.766 4.556 0.004 0.000 0.292 120 H C -1.470 173.886 175.328 0.047 0.000 1.412 120 H CA 0.536 56.492 56.048 -0.153 0.000 1.206 120 H CB 1.751 31.304 29.762 -0.348 0.000 1.862 120 H HN -0.119 8.207 8.280 0.077 0.000 0.502 121 H N 2.870 121.738 119.070 -0.336 0.000 4.107 121 H HA 0.061 4.550 4.556 -0.111 0.000 0.215 121 H C -0.844 174.355 175.328 -0.214 0.000 1.144 121 H CA 1.037 56.987 56.048 -0.162 0.000 1.256 121 H CB -0.166 29.594 29.762 -0.004 0.000 3.176 121 H HN 0.419 8.304 8.280 -0.657 0.000 0.546 122 H N -3.530 115.278 119.070 -0.438 0.000 3.631 122 H HA -0.440 3.943 4.556 -0.288 0.000 0.202 122 H C -1.473 173.641 175.328 -0.357 0.000 1.029 122 H CA 1.402 57.236 56.048 -0.356 0.000 1.208 122 H CB -2.310 27.280 29.762 -0.287 0.000 1.124 122 H HN 0.315 8.312 8.280 -0.472 0.000 0.329 123 H N 0.000 118.625 119.070 -0.741 0.000 2.539 123 H HA 0.000 4.072 4.556 -0.807 0.000 0.296 123 H CA 0.000 55.685 56.048 -0.605 0.000 1.023 123 H CB 0.000 29.559 29.762 -0.339 0.000 1.292 123 H HN 0.000 7.862 8.280 -0.542 0.093 0.496