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 1yhr_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.103 176.094 0.014 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 2 H N 4.712 123.756 119.070 -0.043 0.000 4.711 2 H HA -0.102 4.453 4.556 -0.001 0.000 0.159 2 H C -0.727 174.572 175.328 -0.048 0.000 0.494 2 H CA 0.932 56.957 56.048 -0.040 0.000 1.285 2 H CB 0.074 29.817 29.762 -0.032 0.000 1.443 2 H HN 0.409 8.689 8.280 -0.000 0.000 0.904 3 L N 4.441 125.635 121.223 -0.047 0.000 2.492 3 L HA 0.101 4.441 4.340 -0.001 0.000 0.258 3 L C 0.496 177.311 176.870 -0.091 0.000 1.028 3 L CA -0.404 54.410 54.840 -0.044 0.000 0.900 3 L CB 1.145 43.164 42.059 -0.066 0.000 1.191 3 L HN 0.502 8.732 8.230 -0.000 0.000 0.459 4 T N 1.539 116.039 114.554 -0.090 0.000 2.848 4 T HA 0.045 4.394 4.350 -0.001 0.000 0.340 4 T C -1.432 173.221 174.700 -0.077 0.000 1.091 4 T CA -0.265 61.776 62.100 -0.098 0.000 1.123 4 T CB 0.391 69.221 68.868 -0.063 0.000 1.042 4 T HN 0.505 8.745 8.240 -0.000 0.000 0.544 5 P HA -0.060 4.360 4.420 -0.000 0.000 0.220 5 P C 1.379 178.650 177.300 -0.049 0.000 1.148 5 P CA 0.822 63.886 63.100 -0.060 0.000 0.803 5 P CB 0.137 31.805 31.700 -0.052 0.000 0.782 6 E N 0.696 120.870 120.200 -0.043 0.000 2.072 6 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 6 E C 2.024 178.601 176.600 -0.039 0.000 0.985 6 E CA 1.085 57.465 56.400 -0.034 0.000 0.801 6 E CB -0.255 29.430 29.700 -0.026 0.000 0.750 6 E HN 0.402 8.762 8.360 -0.000 0.000 0.452 7 E N 0.514 120.687 120.200 -0.046 0.000 2.017 7 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 7 E C 2.159 178.709 176.600 -0.084 0.000 0.997 7 E CA 1.198 57.563 56.400 -0.059 0.000 0.804 7 E CB -0.149 29.520 29.700 -0.051 0.000 0.757 7 E HN 0.017 8.377 8.360 -0.000 0.000 0.448 8 K N 0.835 121.184 120.400 -0.085 0.000 2.127 8 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 8 K C 2.283 178.837 176.600 -0.076 0.000 1.047 8 K CA 1.656 57.885 56.287 -0.096 0.000 0.927 8 K CB -0.217 32.232 32.500 -0.085 0.000 0.716 8 K HN 0.001 8.251 8.250 -0.000 0.000 0.450 9 S N -0.723 114.946 115.700 -0.051 0.000 2.387 9 S HA -0.046 4.423 4.470 -0.001 0.000 0.226 9 S C 1.945 176.538 174.600 -0.011 0.000 1.026 9 S CA 1.006 59.189 58.200 -0.027 0.000 0.972 9 S CB -0.308 62.881 63.200 -0.020 0.000 0.814 9 S HN 0.443 8.753 8.310 -0.000 0.000 0.477 10 A N 1.149 123.957 122.820 -0.019 0.000 1.877 10 A HA 0.034 4.353 4.320 -0.001 0.000 0.216 10 A C 2.353 179.958 177.584 0.034 0.000 1.186 10 A CA 1.705 53.746 52.037 0.007 0.000 0.620 10 A CB -1.285 17.713 19.000 -0.005 0.000 0.822 10 A HN 0.428 8.578 8.150 -0.000 0.000 0.443 11 V N -0.172 119.707 119.914 -0.058 0.000 2.220 11 V HA -0.329 3.791 4.120 -0.001 0.000 0.250 11 V C 2.796 178.938 176.094 0.080 0.000 1.056 11 V CA 2.786 64.996 62.300 -0.150 0.000 1.016 11 V CB -1.292 30.304 31.823 -0.378 0.000 0.639 11 V HN 0.641 8.831 8.190 -0.000 0.000 0.446 12 T N 0.118 114.695 114.554 0.037 0.000 2.635 12 T HA -0.261 4.088 4.350 -0.001 0.000 0.267 12 T C 1.952 176.755 174.700 0.172 0.000 1.040 12 T CA 1.916 64.082 62.100 0.110 0.000 1.156 12 T CB -0.564 68.328 68.868 0.039 0.000 0.863 12 T HN 0.619 8.859 8.240 -0.000 0.000 0.430 13 A N 0.530 123.418 122.820 0.113 0.000 1.972 13 A HA -0.006 4.313 4.320 -0.001 0.000 0.219 13 A C 2.228 179.879 177.584 0.112 0.000 1.169 13 A CA 1.231 53.328 52.037 0.099 0.000 0.635 13 A CB -0.663 18.374 19.000 0.063 0.000 0.810 13 A HN 0.421 8.571 8.150 -0.000 0.000 0.446 14 L N -1.703 119.602 121.223 0.137 0.000 2.095 14 L HA -0.017 4.322 4.340 -0.001 0.000 0.204 14 L C 2.224 179.166 176.870 0.119 0.000 1.080 14 L CA 1.346 56.206 54.840 0.033 0.000 0.759 14 L CB -0.416 41.670 42.059 0.046 0.000 0.914 14 L HN 0.688 8.918 8.230 -0.000 0.000 0.439 15 W N 0.150 121.514 121.300 0.106 0.000 2.465 15 W HA -0.084 4.575 4.660 -0.002 0.000 0.268 15 W C 1.807 178.404 176.519 0.130 0.000 1.242 15 W CA 1.066 58.502 57.345 0.151 0.000 1.248 15 W CB -0.159 29.419 29.460 0.197 0.000 1.118 15 W HN 0.364 8.544 8.180 -0.000 0.000 0.587 16 G N 0.621 109.532 108.800 0.185 0.000 2.443 16 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.219 16 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.219 16 G C 1.477 176.401 174.900 0.040 0.000 1.131 16 G CA 0.464 45.622 45.100 0.096 0.000 0.775 16 G HN 0.213 8.503 8.290 -0.000 0.000 0.547 17 K N -0.021 120.431 120.400 0.085 0.000 2.444 17 K HA 0.181 4.500 4.320 -0.001 0.000 0.193 17 K C 0.010 176.687 176.600 0.129 0.000 1.024 17 K CA -0.238 56.143 56.287 0.157 0.000 1.077 17 K CB 0.725 33.440 32.500 0.358 0.000 0.833 17 K HN 0.134 8.384 8.250 -0.000 0.000 0.517 18 V N 2.687 122.559 119.914 -0.070 0.000 2.461 18 V HA 0.020 4.139 4.120 -0.001 0.000 0.275 18 V C 0.342 176.274 176.094 -0.269 0.000 1.047 18 V CA -0.752 61.401 62.300 -0.245 0.000 0.955 18 V CB 1.051 32.369 31.823 -0.841 0.000 0.988 18 V HN 0.201 8.391 8.190 -0.000 0.000 0.471 19 N N 4.348 122.931 118.700 -0.194 0.000 2.739 19 N HA 0.022 4.761 4.740 -0.001 0.000 0.266 19 N C 1.160 176.569 175.510 -0.168 0.000 1.168 19 N CA 0.120 53.086 53.050 -0.140 0.000 1.055 19 N CB 1.013 39.452 38.487 -0.079 0.000 1.393 19 N HN 0.637 9.017 8.380 -0.000 0.000 0.514 20 V N 0.547 120.352 119.914 -0.181 0.000 2.370 20 V HA -0.254 3.865 4.120 -0.001 0.000 0.252 20 V C 1.487 177.547 176.094 -0.056 0.000 1.068 20 V CA 1.770 63.996 62.300 -0.123 0.000 1.061 20 V CB -0.304 31.514 31.823 -0.008 0.000 0.656 20 V HN 0.295 8.485 8.190 -0.000 0.000 0.455 21 D N 0.393 120.768 120.400 -0.042 0.000 2.127 21 D HA -0.210 4.429 4.640 -0.001 0.000 0.190 21 D C 2.260 178.540 176.300 -0.033 0.000 1.000 21 D CA 2.301 56.286 54.000 -0.024 0.000 0.839 21 D CB -0.294 40.493 40.800 -0.022 0.000 0.955 21 D HN 0.714 9.084 8.370 -0.000 0.000 0.446 22 E N -0.165 120.007 120.200 -0.046 0.000 2.072 22 E HA -0.082 4.267 4.350 -0.001 0.000 0.190 22 E C 2.264 178.818 176.600 -0.077 0.000 0.982 22 E CA 0.297 56.674 56.400 -0.038 0.000 0.803 22 E CB 0.255 29.955 29.700 -0.000 0.000 0.755 22 E HN 0.032 8.392 8.360 -0.000 0.000 0.453 23 V N 0.451 120.276 119.914 -0.148 0.000 2.427 23 V HA -0.181 3.938 4.120 -0.001 0.000 0.248 23 V C 2.297 178.321 176.094 -0.117 0.000 1.051 23 V CA 1.863 64.035 62.300 -0.214 0.000 1.048 23 V CB -0.788 30.861 31.823 -0.290 0.000 0.666 23 V HN 0.386 8.576 8.190 -0.000 0.000 0.456 24 G N 0.175 108.936 108.800 -0.064 0.000 2.418 24 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.217 24 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.217 24 G C 1.633 176.522 174.900 -0.019 0.000 1.158 24 G CA 0.956 46.042 45.100 -0.023 0.000 0.771 24 G HN 0.568 8.858 8.290 -0.000 0.000 0.545 25 G N 0.438 109.225 108.800 -0.022 0.000 2.433 25 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.216 25 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.216 25 G C 1.628 176.512 174.900 -0.027 0.000 1.186 25 G CA 1.097 46.187 45.100 -0.017 0.000 0.779 25 G HN 0.391 8.681 8.290 -0.000 0.000 0.543 26 E N 0.729 120.907 120.200 -0.037 0.000 2.038 26 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 26 E C 3.017 179.585 176.600 -0.053 0.000 1.000 26 E CA 1.198 57.574 56.400 -0.040 0.000 0.803 26 E CB -0.444 29.234 29.700 -0.036 0.000 0.750 26 E HN 0.339 8.699 8.360 -0.000 0.000 0.448 27 A N 1.382 124.165 122.820 -0.062 0.000 1.865 27 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 27 A C 2.272 179.838 177.584 -0.031 0.000 1.191 27 A CA 1.531 53.535 52.037 -0.056 0.000 0.623 27 A CB -0.806 18.151 19.000 -0.070 0.000 0.826 27 A HN 0.252 8.402 8.150 -0.000 0.000 0.444 28 L N 0.138 121.351 121.223 -0.017 0.000 2.079 28 L HA -0.048 4.291 4.340 -0.001 0.000 0.210 28 L C 2.343 179.184 176.870 -0.048 0.000 1.081 28 L CA 2.229 57.061 54.840 -0.013 0.000 0.752 28 L CB -0.939 41.132 42.059 0.020 0.000 0.896 28 L HN 0.328 8.558 8.230 -0.000 0.000 0.433 29 G N -0.665 108.109 108.800 -0.043 0.000 2.453 29 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.215 29 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.215 29 G C 1.703 176.564 174.900 -0.064 0.000 1.201 29 G CA 0.785 45.854 45.100 -0.051 0.000 0.784 29 G HN 0.404 8.694 8.290 -0.000 0.000 0.545 30 R N -0.354 120.106 120.500 -0.068 0.000 2.120 30 R HA 0.024 4.363 4.340 -0.001 0.000 0.234 30 R C 2.516 178.765 176.300 -0.085 0.000 1.123 30 R CA 0.944 56.990 56.100 -0.090 0.000 0.975 30 R CB -0.519 29.721 30.300 -0.099 0.000 0.866 30 R HN 0.373 8.643 8.270 -0.000 0.000 0.446 31 L N 1.164 122.368 121.223 -0.032 0.000 2.042 31 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 31 L C 1.900 178.746 176.870 -0.040 0.000 1.076 31 L CA 1.692 56.547 54.840 0.024 0.000 0.749 31 L CB -0.173 41.917 42.059 0.051 0.000 0.893 31 L HN 0.127 8.357 8.230 -0.000 0.000 0.432 32 L N -1.962 119.221 121.223 -0.066 0.000 2.313 32 L HA -0.088 4.251 4.340 -0.001 0.000 0.214 32 L C 2.146 178.958 176.870 -0.097 0.000 1.119 32 L CA 0.197 54.995 54.840 -0.070 0.000 0.809 32 L CB -0.330 41.690 42.059 -0.065 0.000 0.933 32 L HN 0.126 8.356 8.230 -0.000 0.000 0.449 33 V N -1.229 118.614 119.914 -0.119 0.000 2.500 33 V HA -0.100 4.019 4.120 -0.001 0.000 0.243 33 V C 2.179 178.147 176.094 -0.211 0.000 1.039 33 V CA 0.911 63.132 62.300 -0.132 0.000 1.053 33 V CB 0.555 32.309 31.823 -0.116 0.000 0.695 33 V HN 0.152 8.342 8.190 -0.000 0.000 0.463 34 V N -1.461 118.261 119.914 -0.320 0.000 2.649 34 V HA -0.035 4.084 4.120 -0.001 0.000 0.248 34 V C 0.719 176.302 176.094 -0.852 0.000 1.054 34 V CA 1.150 63.098 62.300 -0.586 0.000 1.073 34 V CB -0.521 30.851 31.823 -0.753 0.000 0.699 34 V HN 0.622 8.812 8.190 -0.000 0.000 0.463 35 Y N -0.010 120.041 120.300 -0.415 0.000 2.511 35 Y HA 0.394 4.943 4.550 -0.002 0.000 0.356 35 Y C -1.850 173.480 175.900 -0.951 0.000 1.002 35 Y CA -2.799 54.716 58.100 -0.974 0.000 1.127 35 Y CB 0.332 38.167 38.460 -1.041 0.000 1.137 35 Y HN 0.147 8.427 8.280 -0.000 0.000 0.652 36 P HA -0.185 4.235 4.420 -0.000 0.000 0.227 36 P C 0.887 178.168 177.300 -0.032 0.000 1.145 36 P CA 1.358 64.368 63.100 -0.150 0.000 0.769 36 P CB -0.217 31.465 31.700 -0.030 0.000 0.769 37 W N 0.332 121.714 121.300 0.136 0.000 2.584 37 W HA 0.024 4.683 4.660 -0.002 0.000 0.264 37 W C 1.426 178.039 176.519 0.158 0.000 1.264 37 W CA 1.224 58.629 57.345 0.101 0.000 1.306 37 W CB -2.284 27.224 29.460 0.081 0.000 1.110 37 W HN -0.071 8.109 8.180 -0.000 0.000 0.606 38 T N -1.523 112.957 114.554 -0.122 0.000 3.308 38 T HA -0.017 4.332 4.350 -0.001 0.000 0.255 38 T C 1.296 176.247 174.700 0.419 0.000 1.162 38 T CA 0.929 63.188 62.100 0.265 0.000 1.031 38 T CB -0.368 68.579 68.868 0.132 0.000 0.973 38 T HN 0.477 8.717 8.240 -0.000 0.000 0.544 39 Q N 0.550 120.494 119.800 0.240 0.000 2.376 39 Q HA 0.101 4.440 4.340 -0.001 0.000 0.206 39 Q C 2.561 178.662 176.000 0.169 0.000 0.921 39 Q CA 0.243 56.196 55.803 0.250 0.000 0.911 39 Q CB 0.051 28.860 28.738 0.120 0.000 1.032 39 Q HN 0.722 8.992 8.270 -0.000 0.000 0.510 40 R N -0.148 120.346 120.500 -0.009 0.000 2.193 40 R HA -0.104 4.235 4.340 -0.001 0.000 0.229 40 R C 0.973 177.052 176.300 -0.368 0.000 1.110 40 R CA 1.284 57.249 56.100 -0.225 0.000 0.988 40 R CB -0.339 29.734 30.300 -0.379 0.000 0.871 40 R HN 0.141 8.411 8.270 -0.000 0.000 0.458 41 F N 0.076 119.886 119.950 -0.234 0.000 2.710 41 F HA 0.181 4.708 4.527 0.001 0.000 0.298 41 F C 0.514 175.762 175.800 -0.919 0.000 1.137 41 F CA 0.358 57.998 58.000 -0.600 0.000 1.444 41 F CB 0.248 38.716 39.000 -0.887 0.000 1.111 41 F HN -0.102 8.198 8.300 -0.000 0.000 0.580 42 F N -0.301 119.570 119.950 -0.132 0.000 2.881 42 F HA 0.219 4.745 4.527 -0.002 0.000 0.343 42 F C 1.293 176.933 175.800 -0.266 0.000 1.233 42 F CA -0.740 56.991 58.000 -0.449 0.000 1.262 42 F CB -0.684 37.887 39.000 -0.715 0.000 0.980 42 F HN 0.004 8.304 8.300 -0.000 0.000 0.506 43 E N -0.446 119.743 120.200 -0.017 0.000 2.333 43 E HA -0.173 4.176 4.350 -0.001 0.000 0.198 43 E C 1.972 178.629 176.600 0.095 0.000 1.007 43 E CA 1.234 57.660 56.400 0.043 0.000 0.845 43 E CB -0.239 29.467 29.700 0.010 0.000 0.766 43 E HN 0.416 8.776 8.360 -0.000 0.000 0.507 44 S N 0.235 115.995 115.700 0.100 0.000 2.603 44 S HA -0.045 4.424 4.470 -0.001 0.000 0.229 44 S C 1.163 175.996 174.600 0.388 0.000 0.972 44 S CA 0.017 58.333 58.200 0.195 0.000 0.935 44 S CB -0.354 62.952 63.200 0.177 0.000 0.769 44 S HN 0.140 8.450 8.310 -0.000 0.000 0.536 45 F N 2.535 122.532 119.950 0.078 0.000 2.797 45 F HA 0.406 4.932 4.527 -0.001 0.000 0.302 45 F C 1.905 177.727 175.800 0.036 0.000 1.130 45 F CA -0.548 57.487 58.000 0.058 0.000 1.387 45 F CB -0.543 38.493 39.000 0.060 0.000 1.107 45 F HN 0.487 8.787 8.300 -0.000 0.000 0.577 46 G N 0.117 109.032 108.800 0.192 0.000 2.512 46 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.240 46 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.240 46 G C -0.529 174.425 174.900 0.091 0.000 1.246 46 G CA -0.316 44.846 45.100 0.104 0.000 0.919 46 G HN 0.165 8.455 8.290 -0.000 0.000 0.577 47 D N 0.881 121.316 120.400 0.058 0.000 2.450 47 D HA 0.381 5.020 4.640 -0.001 0.000 0.247 47 D C 1.175 177.507 176.300 0.053 0.000 1.162 47 D CA 0.307 54.335 54.000 0.046 0.000 0.879 47 D CB 0.362 41.178 40.800 0.027 0.000 1.163 47 D HN 0.475 8.845 8.370 -0.000 0.000 0.472 48 L N 2.719 123.973 121.223 0.052 0.000 3.358 48 L HA 0.067 4.406 4.340 -0.001 0.000 0.301 48 L C 1.725 178.611 176.870 0.027 0.000 1.276 48 L CA -0.158 54.710 54.840 0.046 0.000 1.028 48 L CB 0.315 42.415 42.059 0.069 0.000 1.421 48 L HN 0.317 8.547 8.230 -0.000 0.000 0.604 49 S N -1.714 113.998 115.700 0.021 0.000 2.470 49 S HA 0.019 4.488 4.470 -0.001 0.000 0.225 49 S C 1.004 175.608 174.600 0.006 0.000 1.006 49 S CA 0.538 58.747 58.200 0.015 0.000 0.934 49 S CB -0.277 62.932 63.200 0.015 0.000 0.778 49 S HN 0.447 8.757 8.310 -0.000 0.000 0.517 50 T N -2.592 111.963 114.554 0.001 0.000 2.906 50 T HA 0.585 4.935 4.350 -0.001 0.000 0.295 50 T C -2.633 172.058 174.700 -0.014 0.000 1.075 50 T CA -1.910 60.186 62.100 -0.007 0.000 1.005 50 T CB 1.646 70.510 68.868 -0.006 0.000 1.136 50 T HN -0.238 8.002 8.240 -0.000 0.000 0.498 51 P HA -0.150 4.270 4.420 -0.000 0.000 0.217 51 P C 1.067 178.350 177.300 -0.027 0.000 1.158 51 P CA 1.383 64.464 63.100 -0.032 0.000 0.887 51 P CB 0.015 31.693 31.700 -0.036 0.000 0.792 52 D N -1.020 119.367 120.400 -0.021 0.000 2.178 52 D HA -0.074 4.565 4.640 -0.001 0.000 0.202 52 D C 1.950 178.241 176.300 -0.015 0.000 0.974 52 D CA 1.299 55.288 54.000 -0.019 0.000 0.841 52 D CB -0.390 40.400 40.800 -0.016 0.000 0.953 52 D HN 0.110 8.480 8.370 -0.000 0.000 0.478 53 A N 1.079 123.893 122.820 -0.010 0.000 1.908 53 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 53 A C 2.551 180.132 177.584 -0.005 0.000 1.181 53 A CA 1.171 53.205 52.037 -0.004 0.000 0.627 53 A CB -0.734 18.268 19.000 0.004 0.000 0.818 53 A HN 0.113 8.263 8.150 -0.000 0.000 0.445 54 V N -0.057 119.853 119.914 -0.007 0.000 2.221 54 V HA -0.255 3.864 4.120 -0.001 0.000 0.242 54 V C 2.648 178.729 176.094 -0.021 0.000 1.041 54 V CA 2.000 64.295 62.300 -0.008 0.000 0.995 54 V CB -0.629 31.185 31.823 -0.016 0.000 0.635 54 V HN 0.511 8.701 8.190 -0.000 0.000 0.448 55 M N 0.563 120.147 119.600 -0.026 0.000 2.195 55 M HA -0.131 4.348 4.480 -0.001 0.000 0.260 55 M C 2.025 178.309 176.300 -0.027 0.000 1.066 55 M CA 2.053 57.336 55.300 -0.029 0.000 1.089 55 M CB -1.726 30.856 32.600 -0.030 0.000 1.377 55 M HN 0.482 8.772 8.290 -0.000 0.000 0.411 56 G N -0.437 108.347 108.800 -0.026 0.000 2.939 56 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.210 56 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.210 56 G C 0.629 175.508 174.900 -0.036 0.000 1.160 56 G CA -0.257 44.826 45.100 -0.028 0.000 0.770 56 G HN 0.373 8.663 8.290 -0.000 0.000 0.543 57 N N 1.370 120.046 118.700 -0.040 0.000 2.438 57 N HA 0.099 4.838 4.740 -0.001 0.000 0.267 57 N C -1.459 173.993 175.510 -0.097 0.000 1.222 57 N CA -1.478 51.536 53.050 -0.060 0.000 0.930 57 N CB 1.950 40.409 38.487 -0.046 0.000 1.083 57 N HN -0.076 8.304 8.380 -0.000 0.000 0.476 58 P HA -0.100 4.320 4.420 -0.000 0.000 0.217 58 P C 0.842 178.031 177.300 -0.185 0.000 1.150 58 P CA 1.447 64.480 63.100 -0.111 0.000 0.832 58 P CB 0.375 32.023 31.700 -0.087 0.000 0.787 59 K N -0.656 119.558 120.400 -0.311 0.000 2.097 59 K HA -0.044 4.275 4.320 -0.001 0.000 0.205 59 K C 1.963 178.114 176.600 -0.749 0.000 1.050 59 K CA 0.972 56.894 56.287 -0.608 0.000 0.938 59 K CB -0.715 31.256 32.500 -0.881 0.000 0.718 59 K HN 0.003 8.253 8.250 -0.000 0.000 0.442 60 V N 1.817 121.438 119.914 -0.489 0.000 2.295 60 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 60 V C 2.098 178.156 176.094 -0.061 0.000 1.049 60 V CA 1.726 63.929 62.300 -0.162 0.000 1.024 60 V CB -0.321 31.477 31.823 -0.041 0.000 0.648 60 V HN 0.281 8.471 8.190 -0.000 0.000 0.447 61 K N -0.174 120.177 120.400 -0.081 0.000 2.097 61 K HA -0.144 4.175 4.320 -0.001 0.000 0.206 61 K C 2.245 178.834 176.600 -0.018 0.000 1.049 61 K CA 1.463 57.726 56.287 -0.039 0.000 0.933 61 K CB -0.350 32.124 32.500 -0.044 0.000 0.717 61 K HN 0.496 8.746 8.250 -0.000 0.000 0.442 62 A N 0.309 123.107 122.820 -0.037 0.000 1.872 62 A HA -0.194 4.125 4.320 -0.001 0.000 0.214 62 A C 1.897 179.524 177.584 0.070 0.000 1.187 62 A CA 1.633 53.670 52.037 0.001 0.000 0.614 62 A CB -0.689 18.298 19.000 -0.021 0.000 0.826 62 A HN 0.372 8.522 8.150 -0.000 0.000 0.442 63 H N -0.434 118.641 119.070 0.010 0.000 2.423 63 H HA 0.022 4.577 4.556 -0.001 0.000 0.297 63 H C 2.119 177.520 175.328 0.120 0.000 1.075 63 H CA 1.574 57.708 56.048 0.142 0.000 1.342 63 H CB -0.367 29.611 29.762 0.360 0.000 1.395 63 H HN 0.373 8.653 8.280 -0.000 0.000 0.530 64 G N 0.512 109.393 108.800 0.135 0.000 2.442 64 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.219 64 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.219 64 G C 1.675 176.588 174.900 0.022 0.000 1.141 64 G CA 0.971 46.109 45.100 0.063 0.000 0.763 64 G HN 0.487 8.777 8.290 -0.000 0.000 0.554 65 K N 0.460 120.871 120.400 0.018 0.000 2.057 65 K HA -0.023 4.296 4.320 -0.001 0.000 0.206 65 K C 2.395 179.012 176.600 0.027 0.000 1.050 65 K CA 1.367 57.668 56.287 0.024 0.000 0.935 65 K CB -0.228 32.285 32.500 0.020 0.000 0.715 65 K HN 0.225 8.475 8.250 -0.000 0.000 0.439 66 K N 0.296 120.686 120.400 -0.018 0.000 2.063 66 K HA -0.124 4.195 4.320 -0.001 0.000 0.208 66 K C 1.962 178.560 176.600 -0.003 0.000 1.048 66 K CA 1.563 57.831 56.287 -0.032 0.000 0.928 66 K CB -0.023 32.389 32.500 -0.147 0.000 0.713 66 K HN 0.020 8.270 8.250 -0.000 0.000 0.442 67 V N 1.558 121.446 119.914 -0.045 0.000 2.295 67 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 67 V C 2.285 178.476 176.094 0.162 0.000 1.049 67 V CA 1.406 63.735 62.300 0.048 0.000 1.024 67 V CB -0.320 31.532 31.823 0.047 0.000 0.648 67 V HN 0.365 8.555 8.190 -0.000 0.000 0.447 68 L N 0.346 121.659 121.223 0.150 0.000 2.083 68 L HA -0.099 4.241 4.340 -0.001 0.000 0.209 68 L C 2.633 179.707 176.870 0.340 0.000 1.083 68 L CA 2.219 57.215 54.840 0.261 0.000 0.752 68 L CB -1.806 40.372 42.059 0.199 0.000 0.899 68 L HN 0.486 8.716 8.230 -0.000 0.000 0.433 69 G N -0.152 108.783 108.800 0.225 0.000 2.476 69 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.218 69 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.218 69 G C 1.735 176.767 174.900 0.220 0.000 1.164 69 G CA 1.082 46.306 45.100 0.206 0.000 0.768 69 G HN 0.497 8.787 8.290 -0.000 0.000 0.560 70 A N -0.163 122.792 122.820 0.224 0.000 1.978 70 A HA 0.076 4.395 4.320 -0.001 0.000 0.220 70 A C 2.186 179.979 177.584 0.349 0.000 1.170 70 A CA 1.497 53.690 52.037 0.259 0.000 0.636 70 A CB -0.477 18.712 19.000 0.314 0.000 0.810 70 A HN 0.367 8.517 8.150 -0.000 0.000 0.448 71 F N 1.012 121.083 119.950 0.202 0.000 2.084 71 F HA -0.148 4.378 4.527 -0.001 0.000 0.296 71 F C 2.741 178.550 175.800 0.015 0.000 1.111 71 F CA 2.019 60.100 58.000 0.134 0.000 1.224 71 F CB -0.157 38.899 39.000 0.093 0.000 0.991 71 F HN 0.215 8.515 8.300 -0.000 0.000 0.471 72 S N -0.302 115.575 115.700 0.296 0.000 2.383 72 S HA -0.257 4.212 4.470 -0.001 0.000 0.229 72 S C 1.378 175.998 174.600 0.033 0.000 1.030 72 S CA 1.786 60.088 58.200 0.169 0.000 1.002 72 S CB -0.587 62.906 63.200 0.487 0.000 0.829 72 S HN 0.431 8.741 8.310 -0.000 0.000 0.467 73 D N 0.626 121.067 120.400 0.068 0.000 2.348 73 D HA 0.089 4.728 4.640 -0.001 0.000 0.216 73 D C 1.925 178.203 176.300 -0.036 0.000 0.970 73 D CA 0.782 54.797 54.000 0.025 0.000 0.889 73 D CB -0.248 40.567 40.800 0.026 0.000 0.912 73 D HN 0.454 8.824 8.370 -0.000 0.000 0.524 74 G N -0.211 108.519 108.800 -0.116 0.000 2.494 74 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.216 74 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.216 74 G C 1.394 176.189 174.900 -0.174 0.000 1.140 74 G CA -0.066 44.949 45.100 -0.143 0.000 0.801 74 G HN 0.232 8.522 8.290 -0.000 0.000 0.536 75 L N 0.633 121.701 121.223 -0.258 0.000 2.376 75 L HA 0.133 4.472 4.340 -0.001 0.000 0.219 75 L C 2.762 179.505 176.870 -0.212 0.000 1.133 75 L CA 0.573 55.243 54.840 -0.285 0.000 0.816 75 L CB 0.027 41.828 42.059 -0.430 0.000 0.933 75 L HN 0.273 8.503 8.230 -0.000 0.000 0.449 76 A N -1.599 121.093 122.820 -0.214 0.000 2.307 76 A HA 0.052 4.371 4.320 -0.001 0.000 0.218 76 A C 0.284 177.453 177.584 -0.692 0.000 1.228 76 A CA 0.234 52.048 52.037 -0.372 0.000 0.857 76 A CB -0.556 18.229 19.000 -0.359 0.000 0.897 76 A HN 0.540 8.690 8.150 -0.000 0.000 0.495 77 H N -1.656 117.335 119.070 -0.131 0.000 3.407 77 H HA 0.238 4.794 4.556 -0.001 0.000 0.222 77 H C 0.789 176.042 175.328 -0.125 0.000 1.357 77 H CA -0.415 55.556 56.048 -0.127 0.000 1.145 77 H CB -0.067 29.601 29.762 -0.157 0.000 2.622 77 H HN 0.216 8.496 8.280 -0.000 0.000 0.556 78 L N 0.009 121.198 121.223 -0.058 0.000 2.189 78 L HA -0.198 4.141 4.340 -0.001 0.000 0.214 78 L C 1.229 178.071 176.870 -0.047 0.000 1.097 78 L CA 1.365 56.162 54.840 -0.073 0.000 0.764 78 L CB 0.007 42.004 42.059 -0.104 0.000 0.900 78 L HN 0.474 8.704 8.230 -0.000 0.000 0.436 79 D N -0.755 119.626 120.400 -0.032 0.000 2.355 79 D HA -0.050 4.589 4.640 -0.001 0.000 0.218 79 D C 0.600 176.886 176.300 -0.024 0.000 1.004 79 D CA 0.650 54.633 54.000 -0.029 0.000 0.880 79 D CB 0.038 40.822 40.800 -0.028 0.000 0.911 79 D HN 0.198 8.568 8.370 -0.000 0.000 0.528 80 N N 0.302 118.992 118.700 -0.018 0.000 2.664 80 N HA 0.112 4.851 4.740 -0.001 0.000 0.287 80 N C 0.832 176.307 175.510 -0.057 0.000 1.869 80 N CA -0.050 52.975 53.050 -0.041 0.000 0.832 80 N CB 0.055 38.511 38.487 -0.052 0.000 1.293 80 N HN -0.121 8.259 8.380 -0.000 0.000 0.498 81 L N 0.122 121.328 121.223 -0.027 0.000 2.083 81 L HA -0.083 4.256 4.340 -0.001 0.000 0.209 81 L C 2.026 178.938 176.870 0.070 0.000 1.083 81 L CA 1.074 55.936 54.840 0.037 0.000 0.752 81 L CB -0.108 41.996 42.059 0.074 0.000 0.899 81 L HN 0.312 8.542 8.230 -0.000 0.000 0.433 82 K N -0.031 120.369 120.400 0.000 0.000 2.097 82 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 82 K C 2.140 178.765 176.600 0.042 0.000 1.049 82 K CA 1.304 57.596 56.287 0.008 0.000 0.933 82 K CB -0.391 32.029 32.500 -0.133 0.000 0.717 82 K HN 0.404 8.654 8.250 -0.000 0.000 0.442 83 G N 0.407 109.193 108.800 -0.023 0.000 2.394 83 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.215 83 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.215 83 G C 1.426 176.252 174.900 -0.125 0.000 1.165 83 G CA 0.955 46.024 45.100 -0.051 0.000 0.784 83 G HN 0.196 8.486 8.290 -0.000 0.000 0.535 84 T N 0.861 115.276 114.554 -0.231 0.000 2.803 84 T HA -0.076 4.273 4.350 -0.001 0.000 0.269 84 T C 1.501 175.887 174.700 -0.524 0.000 1.052 84 T CA 0.858 62.679 62.100 -0.466 0.000 1.136 84 T CB -0.236 68.233 68.868 -0.666 0.000 0.864 84 T HN 0.234 8.474 8.240 -0.000 0.000 0.467 85 F N 0.271 120.171 119.950 -0.084 0.000 2.678 85 F HA 0.567 5.093 4.527 -0.001 0.000 0.305 85 F C 2.016 177.798 175.800 -0.031 0.000 1.090 85 F CA -1.012 56.942 58.000 -0.075 0.000 1.272 85 F CB -0.454 38.476 39.000 -0.118 0.000 1.060 85 F HN 0.067 8.367 8.300 -0.000 0.000 0.576 86 A N 0.243 123.130 122.820 0.111 0.000 1.908 86 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 86 A C 2.312 179.947 177.584 0.086 0.000 1.181 86 A CA 2.577 54.676 52.037 0.104 0.000 0.627 86 A CB -1.243 17.797 19.000 0.067 0.000 0.818 86 A HN 0.385 8.535 8.150 -0.000 0.000 0.445 87 T N -2.310 112.280 114.554 0.061 0.000 2.904 87 T HA -0.013 4.336 4.350 -0.001 0.000 0.267 87 T C 1.585 176.348 174.700 0.106 0.000 1.059 87 T CA 1.226 63.362 62.100 0.060 0.000 1.137 87 T CB -0.213 68.677 68.868 0.036 0.000 0.879 87 T HN 0.114 8.354 8.240 -0.000 0.000 0.467 88 L N 1.364 122.679 121.223 0.153 0.000 2.270 88 L HA 0.269 4.608 4.340 -0.001 0.000 0.210 88 L C 2.736 179.751 176.870 0.242 0.000 1.104 88 L CA 0.891 55.869 54.840 0.230 0.000 0.804 88 L CB -0.935 41.277 42.059 0.255 0.000 0.937 88 L HN 0.415 8.645 8.230 -0.000 0.000 0.450 89 S N -0.602 115.185 115.700 0.145 0.000 2.329 89 S HA -0.229 4.240 4.470 -0.001 0.000 0.215 89 S C 1.973 176.635 174.600 0.103 0.000 1.031 89 S CA 1.398 59.684 58.200 0.142 0.000 0.985 89 S CB -0.308 62.995 63.200 0.171 0.000 0.917 89 S HN 0.465 8.775 8.310 -0.000 0.000 0.441 90 E N 0.033 120.266 120.200 0.056 0.000 2.136 90 E HA -0.269 4.080 4.350 -0.001 0.000 0.208 90 E C 2.048 178.627 176.600 -0.035 0.000 1.035 90 E CA 1.812 58.206 56.400 -0.010 0.000 0.838 90 E CB -0.392 29.325 29.700 0.027 0.000 0.748 90 E HN 0.559 8.919 8.360 -0.000 0.000 0.459 91 L N -0.125 121.124 121.223 0.044 0.000 2.027 91 L HA -0.164 4.175 4.340 -0.001 0.000 0.206 91 L C 2.098 178.914 176.870 -0.089 0.000 1.074 91 L CA 2.053 56.883 54.840 -0.017 0.000 0.745 91 L CB -0.312 41.755 42.059 0.013 0.000 0.898 91 L HN 0.195 8.425 8.230 -0.000 0.000 0.433 92 H N -2.036 117.020 119.070 -0.023 0.000 2.456 92 H HA -0.172 4.383 4.556 -0.002 0.000 0.296 92 H C 2.252 177.522 175.328 -0.097 0.000 1.079 92 H CA 1.491 57.567 56.048 0.046 0.000 1.322 92 H CB -0.488 29.466 29.762 0.319 0.000 1.388 92 H HN 0.555 8.835 8.280 -0.000 0.000 0.538 93 C N 0.248 119.347 119.300 -0.334 0.000 2.631 93 C HA -0.066 4.394 4.460 -0.001 0.000 0.283 93 C C 2.238 177.026 174.990 -0.337 0.000 1.295 93 C CA 0.829 59.386 59.018 -0.770 0.000 1.697 93 C CB -0.388 26.533 27.740 -1.364 0.000 2.128 93 C HN 0.505 8.735 8.230 -0.000 0.000 0.503 94 D N 0.404 120.649 120.400 -0.260 0.000 2.123 94 D HA -0.060 4.580 4.640 -0.001 0.000 0.200 94 D C 2.139 178.286 176.300 -0.256 0.000 0.976 94 D CA 1.339 55.251 54.000 -0.147 0.000 0.831 94 D CB -0.297 40.477 40.800 -0.043 0.000 0.974 94 D HN 0.452 8.822 8.370 -0.000 0.000 0.469 95 K N -0.477 119.736 120.400 -0.312 0.000 2.214 95 K HA 0.249 4.568 4.320 -0.001 0.000 0.201 95 K C 1.977 178.220 176.600 -0.596 0.000 1.049 95 K CA 0.221 56.295 56.287 -0.356 0.000 0.978 95 K CB 0.295 32.685 32.500 -0.183 0.000 0.842 95 K HN 0.032 8.282 8.250 -0.000 0.000 0.474 96 L N -0.299 120.627 121.223 -0.495 0.000 2.463 96 L HA 0.121 4.460 4.340 -0.001 0.000 0.219 96 L C -0.321 176.416 176.870 -0.222 0.000 1.088 96 L CA -0.019 54.612 54.840 -0.349 0.000 0.849 96 L CB -0.291 41.616 42.059 -0.253 0.000 1.012 96 L HN 0.346 8.576 8.230 -0.000 0.000 0.468 97 H N -0.969 118.137 119.070 0.060 0.000 2.770 97 H HA -0.102 4.453 4.556 -0.001 0.000 0.309 97 H C -0.193 175.263 175.328 0.212 0.000 1.206 97 H CA 0.118 56.239 56.048 0.123 0.000 1.147 97 H CB -2.252 27.571 29.762 0.102 0.000 1.422 97 H HN 0.091 8.371 8.280 -0.000 0.000 0.420 98 V N 1.280 121.334 119.914 0.233 0.000 2.498 98 V HA 0.043 4.163 4.120 -0.001 0.000 0.279 98 V C 1.109 177.203 176.094 0.001 0.000 1.048 98 V CA -0.452 61.846 62.300 -0.003 0.000 0.967 98 V CB 1.901 33.576 31.823 -0.247 0.000 0.988 98 V HN 0.280 8.470 8.190 -0.000 0.000 0.473 99 D N 6.751 127.105 120.400 -0.076 0.000 2.382 99 D HA 0.124 4.763 4.640 -0.001 0.000 0.259 99 D C -1.576 174.422 176.300 -0.505 0.000 1.224 99 D CA -1.839 52.050 54.000 -0.185 0.000 0.894 99 D CB 1.761 42.522 40.800 -0.065 0.000 1.127 99 D HN 0.230 8.600 8.370 -0.000 0.000 0.487 100 P HA -0.170 4.250 4.420 -0.000 0.000 0.221 100 P C 0.888 177.838 177.300 -0.583 0.000 1.141 100 P CA 0.891 63.476 63.100 -0.858 0.000 0.794 100 P CB 0.315 31.648 31.700 -0.612 0.000 0.764 101 E N -0.041 119.939 120.200 -0.368 0.000 2.204 101 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 101 E C 1.373 177.855 176.600 -0.197 0.000 0.989 101 E CA 1.326 57.603 56.400 -0.205 0.000 0.824 101 E CB -0.928 28.695 29.700 -0.128 0.000 0.756 101 E HN 0.310 8.670 8.360 -0.000 0.000 0.477 102 N N -0.919 117.602 118.700 -0.299 0.000 2.381 102 N HA -0.089 4.650 4.740 -0.001 0.000 0.182 102 N C 0.827 176.257 175.510 -0.133 0.000 1.025 102 N CA 0.747 53.673 53.050 -0.206 0.000 0.888 102 N CB -0.111 38.241 38.487 -0.226 0.000 0.965 102 N HN 0.142 8.522 8.380 -0.000 0.000 0.438 103 F N 1.279 121.190 119.950 -0.065 0.000 2.234 103 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 103 F C 2.038 177.813 175.800 -0.041 0.000 1.087 103 F CA 0.696 58.657 58.000 -0.064 0.000 1.340 103 F CB -0.456 38.482 39.000 -0.104 0.000 1.031 103 F HN 0.011 8.311 8.300 -0.000 0.000 0.500 104 R N 0.127 120.688 120.500 0.101 0.000 2.115 104 R HA -0.059 4.280 4.340 -0.001 0.000 0.230 104 R C 2.161 178.474 176.300 0.022 0.000 1.111 104 R CA 1.023 57.156 56.100 0.055 0.000 0.976 104 R CB -0.673 29.636 30.300 0.015 0.000 0.870 104 R HN 0.324 8.594 8.270 -0.000 0.000 0.445 105 L N 0.529 121.729 121.223 -0.038 0.000 2.027 105 L HA -0.164 4.175 4.340 -0.001 0.000 0.206 105 L C 2.435 179.312 176.870 0.012 0.000 1.074 105 L CA 0.689 55.461 54.840 -0.113 0.000 0.745 105 L CB -0.538 41.331 42.059 -0.315 0.000 0.898 105 L HN 0.162 8.392 8.230 -0.000 0.000 0.433 106 L N 0.742 121.995 121.223 0.050 0.000 2.013 106 L HA -0.139 4.201 4.340 -0.001 0.000 0.212 106 L C 2.364 179.273 176.870 0.065 0.000 1.073 106 L CA 2.288 57.175 54.840 0.079 0.000 0.753 106 L CB -1.340 40.792 42.059 0.121 0.000 0.890 106 L HN 0.173 8.403 8.230 -0.000 0.000 0.432 107 G N -0.833 108.022 108.800 0.091 0.000 2.440 107 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.218 107 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.218 107 G C 1.454 176.411 174.900 0.095 0.000 1.154 107 G CA 0.855 46.019 45.100 0.107 0.000 0.767 107 G HN 0.480 8.770 8.290 -0.000 0.000 0.552 108 N N 0.150 118.903 118.700 0.088 0.000 2.331 108 N HA -0.050 4.690 4.740 -0.001 0.000 0.180 108 N C 2.211 177.773 175.510 0.086 0.000 1.019 108 N CA 0.633 53.742 53.050 0.098 0.000 0.881 108 N CB -0.132 38.413 38.487 0.098 0.000 0.972 108 N HN 0.193 8.573 8.380 -0.000 0.000 0.435 109 V N 1.220 121.183 119.914 0.083 0.000 2.667 109 V HA -0.107 4.012 4.120 -0.001 0.000 0.252 109 V C 2.205 178.295 176.094 -0.006 0.000 1.065 109 V CA 0.658 62.993 62.300 0.058 0.000 1.083 109 V CB -0.338 31.532 31.823 0.078 0.000 0.692 109 V HN 0.177 8.367 8.190 -0.000 0.000 0.468 110 L N 0.046 121.259 121.223 -0.016 0.000 2.005 110 L HA -0.078 4.261 4.340 -0.001 0.000 0.207 110 L C 2.397 179.220 176.870 -0.078 0.000 1.072 110 L CA 1.933 56.727 54.840 -0.076 0.000 0.744 110 L CB -0.722 41.257 42.059 -0.134 0.000 0.895 110 L HN 0.104 8.334 8.230 -0.000 0.000 0.433 111 V N -0.488 119.420 119.914 -0.008 0.000 2.282 111 V HA -0.403 3.716 4.120 -0.001 0.000 0.249 111 V C 2.681 178.687 176.094 -0.145 0.000 1.057 111 V CA 2.099 64.394 62.300 -0.007 0.000 1.032 111 V CB -0.896 31.033 31.823 0.176 0.000 0.645 111 V HN 0.705 8.895 8.190 -0.000 0.000 0.447 112 C N -0.898 118.368 119.300 -0.056 0.000 2.419 112 C HA -0.085 4.374 4.460 -0.001 0.000 0.281 112 C C 2.681 177.606 174.990 -0.108 0.000 1.336 112 C CA 0.591 59.567 59.018 -0.070 0.000 1.770 112 C CB -1.033 26.692 27.740 -0.025 0.000 1.929 112 C HN 0.456 8.686 8.230 -0.000 0.000 0.509 113 V N 0.776 120.617 119.914 -0.121 0.000 2.453 113 V HA -0.142 3.977 4.120 -0.001 0.000 0.247 113 V C 2.349 178.362 176.094 -0.135 0.000 1.048 113 V CA 1.501 63.742 62.300 -0.098 0.000 1.049 113 V CB -0.493 31.251 31.823 -0.131 0.000 0.672 113 V HN 0.560 8.750 8.190 -0.000 0.000 0.457 114 L N 0.199 121.254 121.223 -0.281 0.000 2.046 114 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 114 L C 2.707 179.295 176.870 -0.470 0.000 1.077 114 L CA 1.598 56.226 54.840 -0.352 0.000 0.747 114 L CB -0.763 40.894 42.059 -0.669 0.000 0.896 114 L HN 0.368 8.598 8.230 -0.000 0.000 0.432 115 A N -1.335 121.057 122.820 -0.713 0.000 1.969 115 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 115 A C 2.229 179.806 177.584 -0.012 0.000 1.169 115 A CA 1.333 53.113 52.037 -0.428 0.000 0.635 115 A CB -0.839 18.051 19.000 -0.183 0.000 0.810 115 A HN 0.496 8.646 8.150 -0.000 0.000 0.445 116 H N -1.891 117.130 119.070 -0.082 0.000 2.395 116 H HA -0.078 4.477 4.556 -0.001 0.000 0.299 116 H C 1.865 177.197 175.328 0.005 0.000 1.070 116 H CA 1.476 57.518 56.048 -0.010 0.000 1.356 116 H CB -0.046 29.722 29.762 0.010 0.000 1.401 116 H HN 0.700 8.980 8.280 -0.000 0.000 0.524 117 H N -1.258 117.704 119.070 -0.180 0.000 2.415 117 H HA -0.057 4.498 4.556 -0.002 0.000 0.297 117 H C 1.528 176.594 175.328 -0.436 0.000 1.048 117 H CA 0.959 56.773 56.048 -0.390 0.000 1.365 117 H CB 0.269 29.720 29.762 -0.520 0.000 1.421 117 H HN 0.313 8.593 8.280 -0.000 0.000 0.533 118 F N 0.082 120.043 119.950 0.019 0.000 2.530 118 F HA 0.168 4.694 4.527 -0.002 0.000 0.292 118 F C 1.799 177.625 175.800 0.043 0.000 1.109 118 F CA 0.651 58.673 58.000 0.036 0.000 1.450 118 F CB 0.268 39.321 39.000 0.088 0.000 1.114 118 F HN 0.256 8.556 8.300 -0.000 0.000 0.560 119 G N 1.469 110.387 108.800 0.197 0.000 2.525 119 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.248 119 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.248 119 G C 1.070 176.086 174.900 0.193 0.000 1.238 119 G CA 0.143 45.327 45.100 0.141 0.000 0.926 119 G HN 0.186 8.476 8.290 -0.000 0.000 0.574 120 K N 1.152 121.631 120.400 0.132 0.000 2.293 120 K HA -0.182 4.137 4.320 -0.001 0.000 0.204 120 K C 1.921 178.602 176.600 0.134 0.000 1.045 120 K CA 2.323 58.680 56.287 0.117 0.000 0.933 120 K CB -0.408 32.138 32.500 0.077 0.000 0.736 120 K HN 0.798 9.048 8.250 -0.000 0.000 0.463 121 E N 0.221 120.523 120.200 0.171 0.000 2.268 121 E HA -0.117 4.232 4.350 -0.001 0.000 0.195 121 E C -0.250 176.460 176.600 0.184 0.000 0.995 121 E CA 0.061 56.562 56.400 0.169 0.000 0.836 121 E CB -0.050 29.780 29.700 0.216 0.000 0.763 121 E HN 0.288 8.648 8.360 -0.000 0.000 0.491 122 F N 2.747 122.748 119.950 0.085 0.000 2.626 122 F HA 0.113 4.639 4.527 -0.001 0.000 0.353 122 F C -0.198 175.635 175.800 0.055 0.000 1.230 122 F CA -0.288 57.742 58.000 0.050 0.000 1.298 122 F CB -0.346 38.698 39.000 0.074 0.000 1.670 122 F HN -0.197 8.103 8.300 -0.000 0.000 0.633 123 T N 2.436 116.910 114.554 -0.134 0.000 2.828 123 T HA 0.182 4.531 4.350 -0.001 0.000 0.290 123 T C -1.571 173.008 174.700 -0.201 0.000 1.019 123 T CA -1.513 60.525 62.100 -0.103 0.000 1.031 123 T CB 0.871 69.707 68.868 -0.055 0.000 1.001 123 T HN 0.123 8.363 8.240 -0.000 0.000 0.531 124 P HA -0.089 4.331 4.420 -0.000 0.000 0.216 124 P C -1.480 175.755 177.300 -0.108 0.000 1.157 124 P CA 1.510 64.560 63.100 -0.083 0.000 0.880 124 P CB -1.266 30.418 31.700 -0.026 0.000 0.791 125 P HA -0.067 4.353 4.420 -0.000 0.000 0.219 125 P C 1.659 178.899 177.300 -0.099 0.000 1.150 125 P CA 0.906 63.963 63.100 -0.071 0.000 0.814 125 P CB -0.386 31.286 31.700 -0.047 0.000 0.787 126 V N -0.064 119.752 119.914 -0.163 0.000 2.453 126 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 126 V C 2.720 178.683 176.094 -0.219 0.000 1.048 126 V CA 1.681 63.886 62.300 -0.158 0.000 1.049 126 V CB -1.101 30.606 31.823 -0.194 0.000 0.672 126 V HN 0.180 8.370 8.190 -0.000 0.000 0.457 127 Q N 0.165 119.646 119.800 -0.532 0.000 2.050 127 Q HA -0.233 4.106 4.340 -0.001 0.000 0.202 127 Q C 2.275 178.270 176.000 -0.009 0.000 0.980 127 Q CA 2.113 57.673 55.803 -0.405 0.000 0.840 127 Q CB -0.276 28.273 28.738 -0.314 0.000 0.898 127 Q HN 0.611 8.881 8.270 -0.000 0.000 0.424 128 A N 0.861 123.655 122.820 -0.044 0.000 1.908 128 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 128 A C 2.279 179.871 177.584 0.013 0.000 1.181 128 A CA 1.966 54.004 52.037 0.001 0.000 0.627 128 A CB -0.998 17.993 19.000 -0.015 0.000 0.818 128 A HN 0.587 8.737 8.150 -0.000 0.000 0.445 129 A N -1.852 120.960 122.820 -0.013 0.000 1.898 129 A HA -0.036 4.284 4.320 -0.001 0.000 0.216 129 A C 2.083 179.619 177.584 -0.080 0.000 1.181 129 A CA 1.445 53.445 52.037 -0.063 0.000 0.620 129 A CB -0.772 18.157 19.000 -0.119 0.000 0.819 129 A HN 0.560 8.710 8.150 -0.000 0.000 0.442 130 Y N 0.401 120.719 120.300 0.029 0.000 2.274 130 Y HA -0.204 4.345 4.550 -0.001 0.000 0.290 130 Y C 2.782 178.749 175.900 0.112 0.000 1.145 130 Y CA 1.770 59.937 58.100 0.112 0.000 1.203 130 Y CB 0.009 38.615 38.460 0.244 0.000 0.984 130 Y HN 0.332 8.612 8.280 -0.000 0.000 0.533 131 Q N 0.288 120.210 119.800 0.202 0.000 2.167 131 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 131 Q C 1.969 178.017 176.000 0.081 0.000 0.970 131 Q CA 1.195 57.086 55.803 0.147 0.000 0.855 131 Q CB -0.205 28.598 28.738 0.108 0.000 0.911 131 Q HN 0.526 8.796 8.270 -0.000 0.000 0.438 132 K N 0.089 120.510 120.400 0.035 0.000 2.057 132 K HA -0.063 4.257 4.320 -0.001 0.000 0.206 132 K C 2.224 178.814 176.600 -0.017 0.000 1.050 132 K CA 1.089 57.377 56.287 0.002 0.000 0.935 132 K CB -0.070 32.424 32.500 -0.011 0.000 0.715 132 K HN -0.014 8.236 8.250 -0.000 0.000 0.439 133 V N 1.755 121.642 119.914 -0.044 0.000 2.287 133 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 133 V C 2.464 178.550 176.094 -0.014 0.000 1.053 133 V CA 2.025 64.278 62.300 -0.079 0.000 1.027 133 V CB -0.625 31.101 31.823 -0.160 0.000 0.646 133 V HN 0.225 8.415 8.190 -0.000 0.000 0.447 134 V N -0.888 119.096 119.914 0.117 0.000 2.515 134 V HA -0.085 4.034 4.120 -0.001 0.000 0.250 134 V C 2.493 178.627 176.094 0.066 0.000 1.058 134 V CA 1.692 64.092 62.300 0.166 0.000 1.064 134 V CB -1.404 30.568 31.823 0.247 0.000 0.675 134 V HN 0.384 8.574 8.190 -0.000 0.000 0.461 135 A N 1.650 124.498 122.820 0.046 0.000 1.877 135 A HA 0.025 4.344 4.320 -0.001 0.000 0.216 135 A C 2.430 180.003 177.584 -0.018 0.000 1.186 135 A CA 2.114 54.163 52.037 0.020 0.000 0.620 135 A CB -1.580 17.432 19.000 0.019 0.000 0.822 135 A HN 0.685 8.835 8.150 -0.000 0.000 0.443 136 G N -0.587 108.190 108.800 -0.038 0.000 2.440 136 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.218 136 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.218 136 G C 1.528 176.363 174.900 -0.109 0.000 1.154 136 G CA 1.271 46.334 45.100 -0.063 0.000 0.767 136 G HN 0.318 8.608 8.290 -0.000 0.000 0.552 137 V N 1.594 121.404 119.914 -0.172 0.000 2.255 137 V HA -0.170 3.949 4.120 -0.001 0.000 0.247 137 V C 3.358 179.225 176.094 -0.378 0.000 1.051 137 V CA 2.169 64.251 62.300 -0.363 0.000 1.018 137 V CB -0.980 30.581 31.823 -0.437 0.000 0.641 137 V HN 0.493 8.683 8.190 -0.000 0.000 0.445 138 A N 0.346 123.050 122.820 -0.193 0.000 1.883 138 A HA -0.277 4.043 4.320 -0.001 0.000 0.217 138 A C 2.073 179.632 177.584 -0.042 0.000 1.186 138 A CA 2.241 54.227 52.037 -0.085 0.000 0.624 138 A CB -0.779 18.253 19.000 0.054 0.000 0.822 138 A HN 0.609 8.759 8.150 -0.000 0.000 0.444 139 N N 0.199 118.879 118.700 -0.033 0.000 2.166 139 N HA -0.109 4.630 4.740 -0.001 0.000 0.186 139 N C 1.829 177.347 175.510 0.014 0.000 1.019 139 N CA 1.490 54.543 53.050 0.004 0.000 0.856 139 N CB -0.469 38.011 38.487 -0.010 0.000 0.993 139 N HN 0.504 8.884 8.380 -0.000 0.000 0.426 140 A N 0.656 123.445 122.820 -0.052 0.000 1.968 140 A HA 0.043 4.363 4.320 -0.001 0.000 0.217 140 A C 2.312 179.895 177.584 -0.003 0.000 1.169 140 A CA 0.604 52.636 52.037 -0.009 0.000 0.638 140 A CB -0.411 18.598 19.000 0.014 0.000 0.812 140 A HN 0.181 8.331 8.150 -0.000 0.000 0.446 141 L N -1.157 119.945 121.223 -0.201 0.000 2.240 141 L HA -0.018 4.321 4.340 -0.001 0.000 0.211 141 L C 2.726 179.674 176.870 0.129 0.000 1.106 141 L CA 0.775 55.437 54.840 -0.297 0.000 0.793 141 L CB -0.131 41.291 42.059 -1.062 0.000 0.927 141 L HN 0.406 8.636 8.230 -0.000 0.000 0.446 142 A N -1.618 121.329 122.820 0.212 0.000 2.178 142 A HA -0.173 4.146 4.320 -0.001 0.000 0.211 142 A C 1.909 179.688 177.584 0.325 0.000 1.157 142 A CA 0.550 52.734 52.037 0.246 0.000 0.780 142 A CB -0.575 18.470 19.000 0.074 0.000 0.828 142 A HN 0.415 8.565 8.150 -0.000 0.000 0.476 143 H N 0.630 119.801 119.070 0.169 0.000 2.387 143 H HA -0.028 4.527 4.556 -0.001 0.000 0.299 143 H C 1.267 176.702 175.328 0.178 0.000 1.099 143 H CA 1.831 57.963 56.048 0.140 0.000 1.315 143 H CB 0.229 30.045 29.762 0.091 0.000 1.380 143 H HN 0.182 8.462 8.280 -0.000 0.000 0.513 144 K N 0.146 120.629 120.400 0.139 0.000 2.404 144 K HA 0.009 4.328 4.320 -0.001 0.000 0.194 144 K C -0.493 176.194 176.600 0.145 0.000 1.023 144 K CA -0.167 56.150 56.287 0.050 0.000 1.094 144 K CB -0.076 32.464 32.500 0.066 0.000 0.841 144 K HN 0.282 8.532 8.250 -0.000 0.000 0.523 145 Y N 1.744 122.083 120.300 0.065 0.000 2.497 145 Y HA -0.009 4.540 4.550 -0.002 0.000 0.334 145 Y C 1.160 177.094 175.900 0.056 0.000 1.199 145 Y CA 0.302 58.430 58.100 0.047 0.000 1.425 145 Y CB 0.353 38.835 38.460 0.035 0.000 1.291 145 Y HN 0.289 8.569 8.280 -0.000 0.000 0.562 146 H N 0.000 119.146 119.070 0.127 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.089 56.048 0.068 0.000 1.023 146 H CB 0.000 29.772 29.762 0.016 0.000 1.292 146 H HN 0.000 8.280 8.280 -0.000 0.000 0.496