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 1y0v_1_I DATA FIRST_RESID 3 DATA SEQUENCE AATEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMTAK 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 3 A HA 0.000 4.320 4.320 0.000 0.000 0.244 3 A C 0.000 177.523 177.584 -0.101 0.000 1.274 3 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 3 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 4 A N 0.758 123.489 122.820 -0.149 0.000 2.600 4 A HA 0.406 4.721 4.320 -0.010 0.000 0.244 4 A C 0.958 178.461 177.584 -0.136 0.000 1.016 4 A CA 1.610 53.532 52.037 -0.191 0.000 0.778 4 A CB -0.310 18.489 19.000 -0.334 0.000 0.920 4 A HN 1.614 9.764 8.150 0.000 0.000 0.513 5 T N 0.902 115.393 114.554 -0.103 0.000 2.855 5 T HA 0.144 4.488 4.350 -0.010 0.000 0.314 5 T C 1.542 176.208 174.700 -0.058 0.000 1.077 5 T CA 0.620 62.683 62.100 -0.062 0.000 1.095 5 T CB 0.225 69.071 68.868 -0.036 0.000 0.987 5 T HN 0.828 9.068 8.240 0.000 0.000 0.546 6 E N 1.872 122.053 120.200 -0.031 0.000 2.070 6 E HA -0.262 4.082 4.350 -0.010 0.000 0.197 6 E C 1.863 178.468 176.600 0.007 0.000 1.004 6 E CA 1.770 58.162 56.400 -0.014 0.000 0.805 6 E CB -0.403 29.295 29.700 -0.003 0.000 0.744 6 E HN 0.874 9.234 8.360 0.000 0.000 0.451 7 E N 0.924 121.133 120.200 0.014 0.000 2.130 7 E HA -0.322 4.023 4.350 -0.010 0.000 0.196 7 E C 2.071 178.710 176.600 0.065 0.000 0.998 7 E CA 1.498 57.923 56.400 0.042 0.000 0.806 7 E CB -0.091 29.631 29.700 0.036 0.000 0.738 7 E HN 0.451 8.811 8.360 0.000 0.000 0.459 8 Q N -0.468 119.337 119.800 0.008 0.000 2.466 8 Q HA -0.031 4.303 4.340 -0.010 0.000 0.210 8 Q C 1.177 177.110 176.000 -0.111 0.000 0.961 8 Q CA 0.172 55.944 55.803 -0.052 0.000 0.953 8 Q CB 0.306 28.931 28.738 -0.187 0.000 1.011 8 Q HN 0.325 8.595 8.270 0.000 0.000 0.516 9 I N -1.510 119.077 120.570 0.029 0.000 3.518 9 I HA 0.111 4.275 4.170 -0.010 0.000 0.260 9 I C 2.045 178.285 176.117 0.206 0.000 1.148 9 I CA 0.903 62.257 61.300 0.089 0.000 1.440 9 I CB -1.520 36.496 38.000 0.028 0.000 1.485 9 I HN 0.156 8.366 8.210 0.000 0.000 0.456 10 A N 1.418 124.324 122.820 0.144 0.000 1.915 10 A HA -0.267 4.048 4.320 -0.010 0.000 0.220 10 A C 2.169 179.866 177.584 0.189 0.000 1.198 10 A CA 2.327 54.450 52.037 0.144 0.000 0.647 10 A CB -0.806 18.255 19.000 0.101 0.000 0.825 10 A HN 0.555 8.705 8.150 0.000 0.000 0.456 11 E N -1.213 119.120 120.200 0.222 0.000 2.007 11 E HA -0.164 4.181 4.350 -0.010 0.000 0.194 11 E C 1.723 178.483 176.600 0.267 0.000 0.999 11 E CA 1.289 57.820 56.400 0.218 0.000 0.811 11 E CB -0.417 29.427 29.700 0.239 0.000 0.762 11 E HN 0.674 9.034 8.360 0.000 0.000 0.450 12 F N 0.824 120.869 119.950 0.160 0.000 2.323 12 F HA -0.246 4.279 4.527 -0.003 0.000 0.301 12 F C 2.177 178.179 175.800 0.337 0.000 1.060 12 F CA 0.869 59.036 58.000 0.278 0.000 1.398 12 F CB 0.073 39.218 39.000 0.241 0.000 1.075 12 F HN -0.078 8.222 8.300 0.000 0.000 0.540 13 K N -0.694 119.948 120.400 0.404 0.000 2.286 13 K HA 0.034 4.348 4.320 -0.010 0.000 0.203 13 K C 1.806 178.574 176.600 0.281 0.000 1.078 13 K CA 0.304 56.826 56.287 0.391 0.000 0.957 13 K CB -0.373 32.325 32.500 0.330 0.000 1.018 13 K HN -0.195 8.055 8.250 0.000 0.000 0.484 14 E N 0.466 120.790 120.200 0.206 0.000 2.273 14 E HA -0.143 4.202 4.350 -0.010 0.000 0.198 14 E C 1.166 177.848 176.600 0.137 0.000 1.002 14 E CA 1.221 57.709 56.400 0.146 0.000 0.828 14 E CB 0.144 29.917 29.700 0.121 0.000 0.747 14 E HN 0.273 8.633 8.360 0.000 0.000 0.491 15 A N -0.914 121.987 122.820 0.134 0.000 2.229 15 A HA 0.037 4.351 4.320 -0.010 0.000 0.211 15 A C 1.636 179.254 177.584 0.056 0.000 1.193 15 A CA -0.184 51.901 52.037 0.079 0.000 0.879 15 A CB -0.245 18.732 19.000 -0.039 0.000 0.911 15 A HN 0.248 8.398 8.150 0.000 0.000 0.492 16 F N 0.970 120.870 119.950 -0.083 0.000 2.456 16 F HA 0.047 4.570 4.527 -0.008 0.000 0.298 16 F C 2.026 177.775 175.800 -0.086 0.000 1.104 16 F CA 1.526 59.389 58.000 -0.230 0.000 1.435 16 F CB -0.018 38.821 39.000 -0.267 0.000 1.078 16 F HN 0.161 8.461 8.300 0.000 0.000 0.546 17 S N 0.479 116.070 115.700 -0.182 0.000 2.398 17 S HA 0.030 4.494 4.470 -0.010 0.000 0.220 17 S C 2.028 176.559 174.600 -0.115 0.000 1.046 17 S CA 0.458 58.517 58.200 -0.235 0.000 0.953 17 S CB -0.629 62.553 63.200 -0.029 0.000 0.856 17 S HN 0.414 8.724 8.310 0.000 0.000 0.506 18 L N 0.430 121.672 121.223 0.031 0.000 2.230 18 L HA -0.172 4.163 4.340 -0.010 0.000 0.217 18 L C 0.373 177.168 176.870 -0.125 0.000 1.090 18 L CA 1.526 56.379 54.840 0.022 0.000 0.771 18 L CB -0.164 42.005 42.059 0.185 0.000 0.892 18 L HN 0.287 8.517 8.230 0.000 0.000 0.438 19 F N -1.268 118.564 119.950 -0.195 0.000 2.837 19 F HA 0.225 4.747 4.527 -0.009 0.000 0.298 19 F C 0.190 175.838 175.800 -0.253 0.000 1.161 19 F CA -0.747 57.139 58.000 -0.190 0.000 1.353 19 F CB 0.035 38.937 39.000 -0.164 0.000 0.951 19 F HN -0.089 8.211 8.300 0.000 0.000 0.508 20 D N 0.706 120.990 120.400 -0.193 0.000 2.458 20 D HA 0.106 4.741 4.640 -0.010 0.000 0.258 20 D C 1.356 177.545 176.300 -0.184 0.000 1.134 20 D CA 0.027 53.873 54.000 -0.256 0.000 0.915 20 D CB 0.665 41.218 40.800 -0.411 0.000 1.028 20 D HN -0.172 8.198 8.370 0.000 0.000 0.508 21 K N 1.881 122.191 120.400 -0.150 0.000 1.969 21 K HA -0.141 4.173 4.320 -0.010 0.000 0.223 21 K C 0.428 176.967 176.600 -0.102 0.000 1.048 21 K CA 1.304 57.518 56.287 -0.122 0.000 0.983 21 K CB -0.303 32.137 32.500 -0.101 0.000 0.738 21 K HN 0.504 8.754 8.250 0.000 0.000 0.446 22 D N 0.636 120.982 120.400 -0.091 0.000 2.801 22 D HA -0.015 4.619 4.640 -0.010 0.000 0.249 22 D C 0.493 176.746 176.300 -0.078 0.000 1.273 22 D CA 0.479 54.435 54.000 -0.072 0.000 0.953 22 D CB -1.540 39.224 40.800 -0.061 0.000 1.134 22 D HN 0.380 8.750 8.370 0.000 0.000 0.449 23 G N 1.994 110.741 108.800 -0.089 0.000 2.042 23 G HA2 -0.282 3.672 3.960 -0.010 0.000 0.249 23 G HA3 -0.282 3.672 3.960 -0.010 0.000 0.249 23 G C 0.571 175.438 174.900 -0.055 0.000 0.736 23 G CA 0.884 45.935 45.100 -0.083 0.000 0.950 23 G HN 0.538 8.828 8.290 0.000 0.000 0.402 24 D N -0.288 120.065 120.400 -0.079 0.000 2.648 24 D HA 0.330 4.964 4.640 -0.010 0.000 0.261 24 D C 1.713 177.999 176.300 -0.024 0.000 1.261 24 D CA 0.982 54.963 54.000 -0.032 0.000 1.011 24 D CB -0.365 40.413 40.800 -0.036 0.000 1.092 24 D HN 0.752 9.122 8.370 0.000 0.000 0.417 25 G N -0.883 107.783 108.800 -0.224 0.000 4.726 25 G HA2 0.268 4.222 3.960 -0.010 0.000 0.222 25 G HA3 0.268 4.222 3.960 -0.010 0.000 0.222 25 G C -0.272 174.085 174.900 -0.905 0.000 0.744 25 G CA 0.159 44.811 45.100 -0.746 0.000 1.166 25 G HN 0.764 9.054 8.290 0.000 0.000 0.755 26 T N -0.940 113.380 114.554 -0.390 0.000 2.894 26 T HA 0.754 5.098 4.350 -0.010 0.000 0.309 26 T C -0.466 174.153 174.700 -0.135 0.000 1.208 26 T CA -0.763 61.242 62.100 -0.158 0.000 1.016 26 T CB 2.408 71.227 68.868 -0.081 0.000 1.192 26 T HN 0.942 9.182 8.240 0.000 0.000 0.491 27 I N -0.434 120.124 120.570 -0.020 0.000 2.740 27 I HA 0.725 4.889 4.170 -0.010 0.000 0.303 27 I C 0.576 176.688 176.117 -0.009 0.000 1.044 27 I CA -1.159 60.108 61.300 -0.055 0.000 1.064 27 I CB 2.174 40.145 38.000 -0.048 0.000 1.249 27 I HN 0.907 9.117 8.210 0.000 0.000 0.433 28 T N 0.486 115.025 114.554 -0.024 0.000 2.701 28 T HA 0.151 4.495 4.350 -0.010 0.000 0.303 28 T C 1.007 175.712 174.700 0.010 0.000 1.030 28 T CA 0.217 62.313 62.100 -0.007 0.000 1.010 28 T CB 0.914 69.774 68.868 -0.014 0.000 1.007 28 T HN 0.735 8.975 8.240 0.000 0.000 0.532 29 T N 1.326 115.887 114.554 0.013 0.000 2.564 29 T HA -0.073 4.271 4.350 -0.010 0.000 0.259 29 T C 1.971 176.681 174.700 0.017 0.000 1.087 29 T CA 1.598 63.710 62.100 0.020 0.000 1.184 29 T CB -0.551 68.326 68.868 0.016 0.000 0.864 29 T HN 0.688 8.928 8.240 0.000 0.000 0.403 30 K N 1.503 121.909 120.400 0.010 0.000 2.148 30 K HA -0.201 4.113 4.320 -0.010 0.000 0.213 30 K C 2.175 178.783 176.600 0.013 0.000 1.050 30 K CA 1.753 58.045 56.287 0.010 0.000 0.932 30 K CB -0.370 32.134 32.500 0.006 0.000 0.717 30 K HN 0.505 8.755 8.250 0.000 0.000 0.462 31 E N -0.146 120.061 120.200 0.011 0.000 2.047 31 E HA -0.162 4.183 4.350 -0.010 0.000 0.191 31 E C 1.884 178.485 176.600 0.001 0.000 0.987 31 E CA 0.960 57.368 56.400 0.014 0.000 0.799 31 E CB -0.196 29.499 29.700 -0.008 0.000 0.752 31 E HN 0.119 8.479 8.360 0.000 0.000 0.449 32 L N 1.160 122.391 121.223 0.013 0.000 2.043 32 L HA -0.139 4.195 4.340 -0.010 0.000 0.212 32 L C 2.102 178.979 176.870 0.011 0.000 1.075 32 L CA 2.391 57.249 54.840 0.029 0.000 0.752 32 L CB -1.194 40.915 42.059 0.084 0.000 0.891 32 L HN 0.119 8.349 8.230 0.000 0.000 0.432 33 G N -1.566 107.239 108.800 0.009 0.000 2.553 33 G HA2 -0.349 3.606 3.960 -0.010 0.000 0.218 33 G HA3 -0.349 3.606 3.960 -0.010 0.000 0.218 33 G C 1.425 176.295 174.900 -0.049 0.000 1.195 33 G CA 1.536 46.632 45.100 -0.007 0.000 0.779 33 G HN 0.460 8.750 8.290 0.000 0.000 0.577 34 T N 1.026 115.548 114.554 -0.053 0.000 2.759 34 T HA -0.135 4.209 4.350 -0.010 0.000 0.269 34 T C 2.532 177.024 174.700 -0.348 0.000 1.042 34 T CA 1.383 63.414 62.100 -0.116 0.000 1.140 34 T CB -0.345 68.540 68.868 0.029 0.000 0.864 34 T HN 0.118 8.358 8.240 0.000 0.000 0.455 35 V N 1.560 121.293 119.914 -0.303 0.000 2.407 35 V HA -0.181 3.934 4.120 -0.010 0.000 0.248 35 V C 2.507 178.415 176.094 -0.310 0.000 1.055 35 V CA 1.558 63.605 62.300 -0.422 0.000 1.049 35 V CB -0.735 30.931 31.823 -0.262 0.000 0.662 35 V HN 0.491 8.681 8.190 0.000 0.000 0.455 36 M N -0.481 119.031 119.600 -0.146 0.000 2.156 36 M HA -0.071 4.403 4.480 -0.010 0.000 0.264 36 M C 2.451 178.669 176.300 -0.137 0.000 1.067 36 M CA 1.509 56.754 55.300 -0.092 0.000 1.131 36 M CB -0.539 32.058 32.600 -0.006 0.000 1.368 36 M HN 0.307 8.597 8.290 0.000 0.000 0.416 37 R N 1.079 121.493 120.500 -0.143 0.000 2.147 37 R HA -0.160 4.174 4.340 -0.010 0.000 0.225 37 R C 2.445 178.650 176.300 -0.158 0.000 1.120 37 R CA 2.193 58.218 56.100 -0.125 0.000 0.891 37 R CB -1.346 28.891 30.300 -0.106 0.000 0.822 37 R HN 0.462 8.732 8.270 0.000 0.000 0.433 38 S N 1.625 117.189 115.700 -0.227 0.000 2.426 38 S HA -0.218 4.247 4.470 -0.010 0.000 0.253 38 S C 1.617 176.113 174.600 -0.175 0.000 1.104 38 S CA 1.497 59.562 58.200 -0.225 0.000 1.158 38 S CB -0.742 62.189 63.200 -0.448 0.000 1.043 38 S HN 0.281 8.591 8.310 0.000 0.000 0.443 39 L N 2.374 123.470 121.223 -0.211 0.000 2.933 39 L HA 0.157 4.491 4.340 -0.010 0.000 0.258 39 L C 2.039 178.832 176.870 -0.129 0.000 1.253 39 L CA 0.985 55.717 54.840 -0.181 0.000 1.096 39 L CB -1.655 40.244 42.059 -0.268 0.000 1.432 39 L HN 0.828 9.058 8.230 0.000 0.000 0.418 40 G N -0.161 108.576 108.800 -0.106 0.000 4.148 40 G HA2 -0.368 3.587 3.960 -0.010 0.000 0.221 40 G HA3 -0.368 3.587 3.960 -0.010 0.000 0.221 40 G C 0.648 175.499 174.900 -0.081 0.000 1.373 40 G CA 0.111 45.160 45.100 -0.085 0.000 0.940 40 G HN 0.458 8.748 8.290 0.000 0.000 0.610 41 Q N 1.412 121.166 119.800 -0.077 0.000 2.616 41 Q HA 0.310 4.644 4.340 -0.010 0.000 0.269 41 Q C 0.742 176.705 176.000 -0.061 0.000 1.148 41 Q CA 1.230 56.997 55.803 -0.060 0.000 1.003 41 Q CB 0.064 28.772 28.738 -0.050 0.000 1.322 41 Q HN 0.925 9.195 8.270 0.000 0.000 0.518 42 N N -0.838 117.835 118.700 -0.046 0.000 2.657 42 N HA 0.110 4.845 4.740 -0.010 0.000 0.234 42 N C -2.778 172.714 175.510 -0.029 0.000 1.433 42 N CA -0.704 52.321 53.050 -0.042 0.000 1.078 42 N CB -0.269 38.191 38.487 -0.045 0.000 1.508 42 N HN 0.283 8.663 8.380 0.000 0.000 0.547 43 P HA -0.045 4.375 4.420 0.000 0.000 0.274 43 P C 0.497 177.790 177.300 -0.011 0.000 1.224 43 P CA 0.456 63.549 63.100 -0.012 0.000 0.803 43 P CB 0.304 32.003 31.700 -0.003 0.000 0.876 44 T N -2.865 111.684 114.554 -0.008 0.000 2.828 44 T HA 0.125 4.469 4.350 -0.010 0.000 0.290 44 T C 1.170 175.868 174.700 -0.003 0.000 1.019 44 T CA -0.487 61.608 62.100 -0.007 0.000 1.031 44 T CB 0.596 69.460 68.868 -0.007 0.000 1.001 44 T HN 0.406 8.646 8.240 0.000 0.000 0.531 45 E N 0.634 120.832 120.200 -0.003 0.000 2.267 45 E HA -0.057 4.288 4.350 -0.010 0.000 0.197 45 E C 1.783 178.384 176.600 0.002 0.000 0.998 45 E CA 1.103 57.503 56.400 -0.001 0.000 0.830 45 E CB -0.185 29.514 29.700 -0.002 0.000 0.751 45 E HN 0.775 9.135 8.360 0.000 0.000 0.491 46 A N 0.229 123.050 122.820 0.001 0.000 2.456 46 A HA 0.086 4.400 4.320 -0.010 0.000 0.237 46 A C 1.518 179.104 177.584 0.003 0.000 1.217 46 A CA -0.293 51.745 52.037 0.002 0.000 0.962 46 A CB 0.376 19.377 19.000 0.001 0.000 1.079 46 A HN 0.068 8.218 8.150 0.000 0.000 0.536 47 E N -0.463 119.739 120.200 0.002 0.000 2.479 47 E HA 0.083 4.428 4.350 -0.010 0.000 0.193 47 E C 1.072 177.676 176.600 0.007 0.000 1.049 47 E CA -0.014 56.387 56.400 0.002 0.000 0.870 47 E CB 0.093 29.792 29.700 -0.001 0.000 0.944 47 E HN 0.410 8.770 8.360 0.000 0.000 0.492 48 L N 0.747 121.977 121.223 0.010 0.000 2.554 48 L HA 0.007 4.342 4.340 -0.010 0.000 0.226 48 L C 1.450 178.334 176.870 0.023 0.000 1.137 48 L CA 0.961 55.812 54.840 0.019 0.000 0.863 48 L CB 0.225 42.295 42.059 0.017 0.000 0.985 48 L HN 0.029 8.259 8.230 0.000 0.000 0.451 49 Q N -0.874 118.936 119.800 0.016 0.000 2.252 49 Q HA -0.016 4.318 4.340 -0.010 0.000 0.195 49 Q C 1.675 177.684 176.000 0.015 0.000 0.974 49 Q CA 1.225 57.037 55.803 0.016 0.000 0.846 49 Q CB -0.316 28.429 28.738 0.012 0.000 0.943 49 Q HN 0.250 8.520 8.270 0.000 0.000 0.516 50 D N 0.104 120.510 120.400 0.010 0.000 2.276 50 D HA -0.228 4.407 4.640 -0.010 0.000 0.200 50 D C 1.506 177.810 176.300 0.007 0.000 1.004 50 D CA 1.622 55.626 54.000 0.006 0.000 0.898 50 D CB -0.024 40.777 40.800 0.002 0.000 0.906 50 D HN 0.316 8.686 8.370 0.000 0.000 0.457 51 M N -0.912 118.694 119.600 0.011 0.000 2.216 51 M HA 0.063 4.538 4.480 -0.010 0.000 0.264 51 M C 2.298 178.611 176.300 0.022 0.000 1.080 51 M CA 0.874 56.181 55.300 0.012 0.000 1.153 51 M CB -0.005 32.605 32.600 0.016 0.000 1.356 51 M HN 0.008 8.298 8.290 0.000 0.000 0.432 52 I N 0.441 121.031 120.570 0.032 0.000 2.429 52 I HA -0.174 3.991 4.170 -0.010 0.000 0.247 52 I C 2.087 178.221 176.117 0.027 0.000 1.099 52 I CA 1.348 62.671 61.300 0.039 0.000 1.422 52 I CB -0.149 37.880 38.000 0.049 0.000 1.112 52 I HN 0.326 8.536 8.210 0.000 0.000 0.430 53 N N 1.197 119.910 118.700 0.022 0.000 2.258 53 N HA -0.309 4.425 4.740 -0.010 0.000 0.187 53 N C 1.644 177.163 175.510 0.013 0.000 1.012 53 N CA 1.640 54.700 53.050 0.016 0.000 0.870 53 N CB -0.091 38.404 38.487 0.013 0.000 0.977 53 N HN 0.344 8.724 8.380 0.000 0.000 0.434 54 E N -0.937 119.270 120.200 0.012 0.000 2.435 54 E HA 0.050 4.394 4.350 -0.010 0.000 0.195 54 E C -0.456 176.151 176.600 0.010 0.000 1.029 54 E CA 0.337 56.742 56.400 0.009 0.000 0.865 54 E CB 0.380 30.083 29.700 0.005 0.000 0.833 54 E HN 0.312 8.672 8.360 0.000 0.000 0.510 55 V N -0.741 119.182 119.914 0.015 0.000 2.558 55 V HA 0.398 4.512 4.120 -0.010 0.000 0.261 55 V C -0.934 175.174 176.094 0.023 0.000 0.958 55 V CA -0.927 61.384 62.300 0.018 0.000 0.852 55 V CB 1.229 33.063 31.823 0.019 0.000 1.067 55 V HN -0.195 7.995 8.190 0.000 0.000 0.468 56 D N 3.771 124.182 120.400 0.020 0.000 2.518 56 D HA 0.656 5.290 4.640 -0.010 0.000 0.230 56 D C 0.879 177.191 176.300 0.020 0.000 1.138 56 D CA 0.351 54.363 54.000 0.021 0.000 0.964 56 D CB 1.717 42.527 40.800 0.017 0.000 1.011 56 D HN 0.714 9.084 8.370 0.000 0.000 0.517 57 A N 1.921 124.755 122.820 0.024 0.000 2.470 57 A HA 0.146 4.460 4.320 -0.010 0.000 0.251 57 A C 0.792 178.393 177.584 0.028 0.000 1.245 57 A CA -0.074 51.978 52.037 0.025 0.000 0.932 57 A CB 0.647 19.663 19.000 0.027 0.000 1.037 57 A HN 0.227 8.377 8.150 0.000 0.000 0.522 58 D N -1.141 119.275 120.400 0.028 0.000 2.624 58 D HA 0.311 4.945 4.640 -0.010 0.000 0.257 58 D C 1.055 177.367 176.300 0.020 0.000 1.167 58 D CA 0.060 54.077 54.000 0.028 0.000 1.086 58 D CB 0.580 41.398 40.800 0.031 0.000 1.210 58 D HN 0.062 8.432 8.370 0.000 0.000 0.631 59 G N 0.434 109.244 108.800 0.017 0.000 3.270 59 G HA2 -0.176 3.778 3.960 -0.010 0.000 0.207 59 G HA3 -0.176 3.778 3.960 -0.010 0.000 0.207 59 G C 0.446 175.353 174.900 0.012 0.000 1.249 59 G CA 0.308 45.415 45.100 0.012 0.000 1.214 59 G HN 0.517 8.806 8.290 0.000 0.000 0.502 60 N N -0.675 118.033 118.700 0.014 0.000 2.614 60 N HA -0.093 4.642 4.740 -0.010 0.000 0.276 60 N C 0.972 176.490 175.510 0.013 0.000 1.119 60 N CA 1.679 54.737 53.050 0.014 0.000 0.742 60 N CB -1.137 37.356 38.487 0.011 0.000 0.900 60 N HN 1.019 9.399 8.380 0.000 0.000 0.549 61 G N -0.672 108.138 108.800 0.017 0.000 2.207 61 G HA2 0.120 4.074 3.960 -0.010 0.000 0.193 61 G HA3 0.120 4.074 3.960 -0.010 0.000 0.193 61 G C -0.202 174.709 174.900 0.018 0.000 1.050 61 G CA -0.062 45.047 45.100 0.016 0.000 0.780 61 G HN 0.894 9.184 8.290 0.000 0.000 0.504 62 T N 0.132 114.700 114.554 0.023 0.000 3.172 62 T HA 0.604 4.948 4.350 -0.010 0.000 0.320 62 T C -1.088 173.635 174.700 0.038 0.000 1.085 62 T CA -0.393 61.721 62.100 0.024 0.000 1.052 62 T CB 1.249 70.123 68.868 0.010 0.000 1.107 62 T HN 0.927 9.167 8.240 0.000 0.000 0.458 63 I N 5.292 125.895 120.570 0.055 0.000 2.382 63 I HA 0.455 4.620 4.170 -0.010 0.000 0.286 63 I C 0.360 176.521 176.117 0.074 0.000 1.002 63 I CA -0.796 60.548 61.300 0.072 0.000 1.135 63 I CB 0.947 39.007 38.000 0.099 0.000 1.288 63 I HN 0.852 9.062 8.210 0.000 0.000 0.448 64 D N 6.054 126.488 120.400 0.057 0.000 2.169 64 D HA -0.017 4.617 4.640 -0.010 0.000 0.253 64 D C 0.719 176.994 176.300 -0.041 0.000 1.257 64 D CA 0.299 54.309 54.000 0.015 0.000 0.976 64 D CB 0.186 41.085 40.800 0.164 0.000 1.195 64 D HN 0.432 8.802 8.370 0.000 0.000 0.534 65 F N -2.297 117.638 119.950 -0.025 0.000 2.220 65 F HA 0.238 4.760 4.527 -0.009 0.000 0.290 65 F C -0.883 174.858 175.800 -0.099 0.000 1.080 65 F CA -0.529 57.294 58.000 -0.295 0.000 1.318 65 F CB -2.445 36.541 39.000 -0.024 0.000 1.063 65 F HN 0.191 8.491 8.300 0.000 0.000 0.498 66 P HA -0.074 4.346 4.420 0.000 0.000 0.234 66 P C 1.380 178.731 177.300 0.085 0.000 1.167 66 P CA 1.182 64.353 63.100 0.119 0.000 0.763 66 P CB 0.009 31.766 31.700 0.095 0.000 0.835 67 E N -1.923 118.341 120.200 0.106 0.000 2.140 67 E HA -0.031 4.314 4.350 -0.010 0.000 0.191 67 E C 1.528 178.168 176.600 0.066 0.000 0.973 67 E CA 0.599 57.042 56.400 0.072 0.000 0.829 67 E CB -0.402 29.346 29.700 0.081 0.000 0.781 67 E HN 0.252 8.612 8.360 0.000 0.000 0.466 68 F N 1.428 121.302 119.950 -0.127 0.000 2.118 68 F HA -0.128 4.395 4.527 -0.008 0.000 0.293 68 F C 2.123 177.881 175.800 -0.071 0.000 1.102 68 F CA 0.702 58.606 58.000 -0.160 0.000 1.247 68 F CB -0.254 38.481 39.000 -0.442 0.000 1.017 68 F HN 0.000 8.300 8.300 0.000 0.000 0.475 69 L N 0.265 121.482 121.223 -0.010 0.000 2.191 69 L HA -0.088 4.246 4.340 -0.010 0.000 0.212 69 L C 1.704 178.472 176.870 -0.169 0.000 1.103 69 L CA 2.157 56.933 54.840 -0.106 0.000 0.769 69 L CB -1.414 40.653 42.059 0.015 0.000 0.908 69 L HN 0.168 8.398 8.230 0.000 0.000 0.438 70 T N -0.172 114.318 114.554 -0.106 0.000 3.144 70 T HA 0.091 4.435 4.350 -0.010 0.000 0.249 70 T C 1.376 176.011 174.700 -0.108 0.000 1.089 70 T CA 0.338 62.380 62.100 -0.096 0.000 0.989 70 T CB -0.110 68.728 68.868 -0.049 0.000 0.992 70 T HN 0.243 8.483 8.240 0.000 0.000 0.540 71 M N 0.590 120.094 119.600 -0.161 0.000 2.347 71 M HA 0.361 4.836 4.480 -0.010 0.000 0.302 71 M C -0.647 175.533 176.300 -0.200 0.000 1.051 71 M CA 0.078 55.290 55.300 -0.146 0.000 0.988 71 M CB 0.300 32.836 32.600 -0.105 0.000 1.475 71 M HN 0.008 8.298 8.290 0.000 0.000 0.530 72 M N 0.927 120.377 119.600 -0.250 0.000 2.741 72 M HA 0.398 4.872 4.480 -0.010 0.000 0.283 72 M C 0.280 176.474 176.300 -0.177 0.000 1.176 72 M CA -0.003 55.171 55.300 -0.210 0.000 1.139 72 M CB 0.013 32.477 32.600 -0.228 0.000 1.234 72 M HN 0.294 8.584 8.290 0.000 0.000 0.497 73 A N 0.398 123.148 122.820 -0.118 0.000 1.784 73 A HA 0.188 4.502 4.320 -0.010 0.000 0.185 73 A C 1.714 179.261 177.584 -0.063 0.000 1.964 73 A CA -0.149 51.832 52.037 -0.094 0.000 1.540 73 A CB 0.325 19.268 19.000 -0.094 0.000 1.588 73 A HN 0.406 8.556 8.150 0.000 0.000 0.320 74 R N 0.718 121.182 120.500 -0.059 0.000 2.226 74 R HA -0.042 4.293 4.340 -0.010 0.000 0.246 74 R C -0.353 175.929 176.300 -0.031 0.000 1.161 74 R CA 1.216 57.292 56.100 -0.041 0.000 0.997 74 R CB -0.358 29.919 30.300 -0.038 0.000 0.870 74 R HN 0.514 8.784 8.270 0.000 0.000 0.465 75 K N -1.229 119.152 120.400 -0.032 0.000 2.834 75 K HA 0.138 4.452 4.320 -0.010 0.000 0.259 75 K C -0.530 176.065 176.600 -0.009 0.000 1.158 75 K CA -0.078 56.199 56.287 -0.017 0.000 1.068 75 K CB 1.056 33.550 32.500 -0.011 0.000 1.324 75 K HN -0.147 8.103 8.250 0.000 0.000 0.552 76 M N 0.161 119.749 119.600 -0.019 0.000 1.374 76 M HA -0.001 4.473 4.480 -0.010 0.000 0.167 76 M C 0.546 176.824 176.300 -0.036 0.000 0.964 76 M CA 0.938 56.226 55.300 -0.019 0.000 0.616 76 M CB -0.104 32.469 32.600 -0.045 0.000 1.666 76 M HN 0.181 8.471 8.290 0.000 0.000 0.643 77 K N 0.516 120.882 120.400 -0.056 0.000 2.442 77 K HA -0.127 4.187 4.320 -0.010 0.000 0.198 77 K C 1.326 177.907 176.600 -0.033 0.000 1.044 77 K CA 1.886 58.141 56.287 -0.052 0.000 0.948 77 K CB -0.074 32.390 32.500 -0.061 0.000 0.762 77 K HN 0.560 8.810 8.250 0.000 0.000 0.472 78 D N -0.211 120.173 120.400 -0.027 0.000 2.232 78 D HA -0.092 4.542 4.640 -0.010 0.000 0.220 78 D C 0.040 176.333 176.300 -0.011 0.000 0.982 78 D CA 0.772 54.762 54.000 -0.018 0.000 0.892 78 D CB -0.107 40.682 40.800 -0.017 0.000 1.040 78 D HN 0.050 8.420 8.370 0.000 0.000 0.463 79 T N 1.226 115.776 114.554 -0.007 0.000 2.765 79 T HA 0.038 4.382 4.350 -0.010 0.000 0.284 79 T C -0.457 174.245 174.700 0.005 0.000 0.946 79 T CA 0.102 62.202 62.100 0.000 0.000 1.185 79 T CB 0.020 68.890 68.868 0.004 0.000 0.887 79 T HN 0.083 8.323 8.240 0.000 0.000 0.532 80 D N 2.975 123.379 120.400 0.007 0.000 2.692 80 D HA 0.076 4.710 4.640 -0.010 0.000 0.290 80 D C 1.410 177.721 176.300 0.019 0.000 1.455 80 D CA -0.066 53.941 54.000 0.012 0.000 0.796 80 D CB 0.376 41.179 40.800 0.006 0.000 1.131 80 D HN 0.635 9.005 8.370 0.000 0.000 0.467 81 S N -0.141 115.571 115.700 0.020 0.000 2.527 81 S HA -0.085 4.379 4.470 -0.010 0.000 0.222 81 S C 1.713 176.336 174.600 0.040 0.000 0.985 81 S CA 0.102 58.318 58.200 0.026 0.000 0.921 81 S CB 0.439 63.649 63.200 0.017 0.000 0.772 81 S HN 0.247 8.557 8.310 0.000 0.000 0.529 82 E N 1.736 121.962 120.200 0.043 0.000 2.095 82 E HA -0.343 4.002 4.350 -0.010 0.000 0.212 82 E C 1.838 178.492 176.600 0.090 0.000 1.044 82 E CA 1.961 58.401 56.400 0.067 0.000 0.857 82 E CB -0.326 29.416 29.700 0.069 0.000 0.764 82 E HN 0.640 9.000 8.360 0.000 0.000 0.462 83 E N 0.131 120.371 120.200 0.068 0.000 2.058 83 E HA -0.218 4.126 4.350 -0.010 0.000 0.194 83 E C 1.948 178.594 176.600 0.075 0.000 0.997 83 E CA 1.602 58.039 56.400 0.061 0.000 0.801 83 E CB -0.073 29.651 29.700 0.040 0.000 0.746 83 E HN 0.230 8.590 8.360 0.000 0.000 0.450 84 E N 0.278 120.519 120.200 0.070 0.000 2.086 84 E HA -0.231 4.113 4.350 -0.010 0.000 0.205 84 E C 1.961 178.633 176.600 0.121 0.000 1.027 84 E CA 1.391 57.838 56.400 0.080 0.000 0.830 84 E CB -0.286 29.451 29.700 0.063 0.000 0.751 84 E HN 0.336 8.696 8.360 0.000 0.000 0.456 85 I N -0.036 120.612 120.570 0.130 0.000 2.286 85 I HA -0.263 3.902 4.170 -0.010 0.000 0.248 85 I C 2.500 178.822 176.117 0.340 0.000 1.115 85 I CA 1.154 62.571 61.300 0.196 0.000 1.392 85 I CB -0.165 37.910 38.000 0.126 0.000 1.065 85 I HN 0.057 8.267 8.210 0.000 0.000 0.418 86 R N 1.016 121.654 120.500 0.229 0.000 2.276 86 R HA -0.079 4.255 4.340 -0.010 0.000 0.203 86 R C 1.614 177.973 176.300 0.099 0.000 1.017 86 R CA 0.913 57.061 56.100 0.081 0.000 1.010 86 R CB 0.097 30.320 30.300 -0.129 0.000 0.900 86 R HN 0.430 8.700 8.270 0.000 0.000 0.469 87 E N -0.157 120.130 120.200 0.146 0.000 2.251 87 E HA 0.043 4.388 4.350 -0.010 0.000 0.194 87 E C 1.405 178.115 176.600 0.184 0.000 0.964 87 E CA 0.552 57.026 56.400 0.124 0.000 0.868 87 E CB 0.255 30.009 29.700 0.090 0.000 0.828 87 E HN 0.359 8.719 8.360 0.000 0.000 0.481 88 A N 0.517 123.494 122.820 0.262 0.000 2.255 88 A HA -0.045 4.269 4.320 -0.010 0.000 0.206 88 A C 1.366 179.156 177.584 0.342 0.000 1.193 88 A CA 0.470 52.712 52.037 0.341 0.000 0.794 88 A CB -0.478 18.738 19.000 0.358 0.000 0.794 88 A HN 0.228 8.378 8.150 0.000 0.000 0.481 89 F N -0.167 119.818 119.950 0.058 0.000 2.389 89 F HA 0.186 4.707 4.527 -0.010 0.000 0.275 89 F C 2.007 177.723 175.800 -0.139 0.000 1.009 89 F CA 0.553 58.369 58.000 -0.308 0.000 1.187 89 F CB -0.246 38.601 39.000 -0.254 0.000 1.139 89 F HN 0.072 8.372 8.300 0.000 0.000 0.613 90 R N 0.275 120.768 120.500 -0.012 0.000 2.226 90 R HA -0.170 4.164 4.340 -0.010 0.000 0.246 90 R C 1.956 178.200 176.300 -0.094 0.000 1.161 90 R CA 1.362 57.411 56.100 -0.086 0.000 0.997 90 R CB -0.906 29.406 30.300 0.020 0.000 0.870 90 R HN 0.276 8.546 8.270 0.000 0.000 0.465 91 V N 0.165 120.080 119.914 0.003 0.000 2.237 91 V HA -0.235 3.879 4.120 -0.010 0.000 0.245 91 V C 1.841 177.942 176.094 0.011 0.000 1.046 91 V CA 1.822 64.154 62.300 0.054 0.000 1.007 91 V CB -0.442 31.491 31.823 0.182 0.000 0.638 91 V HN 0.131 8.321 8.190 0.000 0.000 0.445 92 F N 0.237 120.032 119.950 -0.259 0.000 2.113 92 F HA -0.035 4.486 4.527 -0.010 0.000 0.297 92 F C 1.535 177.136 175.800 -0.331 0.000 1.103 92 F CA 0.982 58.823 58.000 -0.264 0.000 1.248 92 F CB -0.626 38.176 39.000 -0.330 0.000 0.999 92 F HN 0.154 8.454 8.300 0.000 0.000 0.475 93 D N 1.532 121.719 120.400 -0.355 0.000 2.569 93 D HA -0.098 4.536 4.640 -0.010 0.000 0.254 93 D C 1.163 177.362 176.300 -0.169 0.000 1.274 93 D CA 0.268 54.056 54.000 -0.352 0.000 1.306 93 D CB -0.059 40.418 40.800 -0.537 0.000 1.139 93 D HN 0.015 8.385 8.370 0.000 0.000 0.511 94 K N 1.380 121.709 120.400 -0.117 0.000 2.442 94 K HA -0.079 4.236 4.320 -0.010 0.000 0.198 94 K C 0.970 177.523 176.600 -0.079 0.000 1.042 94 K CA 0.706 56.937 56.287 -0.092 0.000 0.958 94 K CB 0.303 32.740 32.500 -0.105 0.000 0.766 94 K HN 0.608 8.858 8.250 0.000 0.000 0.474 95 D N -1.965 118.395 120.400 -0.067 0.000 2.454 95 D HA 0.037 4.672 4.640 -0.010 0.000 0.214 95 D C 1.036 177.322 176.300 -0.024 0.000 1.088 95 D CA 0.786 54.758 54.000 -0.047 0.000 0.855 95 D CB 0.430 41.204 40.800 -0.044 0.000 1.025 95 D HN 0.112 8.482 8.370 0.000 0.000 0.502 96 G N 1.982 110.772 108.800 -0.017 0.000 2.134 96 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.209 96 G HA3 -0.277 3.677 3.960 -0.010 0.000 0.209 96 G C 0.475 175.401 174.900 0.043 0.000 0.993 96 G CA 0.232 45.337 45.100 0.007 0.000 0.669 96 G HN 0.580 8.870 8.290 0.000 0.000 0.519 97 N N 0.030 118.769 118.700 0.064 0.000 2.336 97 N HA 0.334 5.068 4.740 -0.010 0.000 0.189 97 N C 1.773 177.451 175.510 0.280 0.000 1.113 97 N CA 0.444 53.575 53.050 0.134 0.000 0.858 97 N CB 0.246 38.795 38.487 0.104 0.000 0.970 97 N HN 1.291 9.671 8.380 0.000 0.000 0.471 98 G N -0.026 108.893 108.800 0.199 0.000 2.205 98 G HA2 -0.327 3.627 3.960 -0.010 0.000 0.269 98 G HA3 -0.327 3.627 3.960 -0.010 0.000 0.269 98 G C -0.494 174.540 174.900 0.224 0.000 0.977 98 G CA 0.717 45.957 45.100 0.233 0.000 0.652 98 G HN 0.478 8.768 8.290 0.000 0.000 0.539 99 Y N -0.741 119.636 120.300 0.129 0.000 2.499 99 Y HA 0.715 5.260 4.550 -0.009 0.000 0.347 99 Y C 0.801 176.713 175.900 0.020 0.000 0.987 99 Y CA -1.203 56.983 58.100 0.143 0.000 1.044 99 Y CB 1.297 39.812 38.460 0.091 0.000 1.245 99 Y HN 0.097 8.377 8.280 0.000 0.000 0.461 100 I N 1.636 122.297 120.570 0.151 0.000 3.078 100 I HA 0.568 4.732 4.170 -0.010 0.000 0.318 100 I C -0.510 175.670 176.117 0.106 0.000 1.016 100 I CA -0.466 60.847 61.300 0.022 0.000 1.130 100 I CB 1.598 39.578 38.000 -0.032 0.000 1.397 100 I HN 0.726 8.936 8.210 0.000 0.000 0.570 101 S N 1.197 116.945 115.700 0.080 0.000 2.548 101 S HA 0.401 4.865 4.470 -0.010 0.000 0.278 101 S C 0.166 174.812 174.600 0.077 0.000 1.150 101 S CA -0.343 57.904 58.200 0.079 0.000 0.907 101 S CB 1.441 64.673 63.200 0.053 0.000 1.108 101 S HN 0.792 9.102 8.310 0.000 0.000 0.459 102 A N 2.198 125.065 122.820 0.078 0.000 2.023 102 A HA -0.081 4.234 4.320 -0.010 0.000 0.223 102 A C 2.284 179.908 177.584 0.067 0.000 1.180 102 A CA 2.722 54.805 52.037 0.077 0.000 0.659 102 A CB -1.515 17.522 19.000 0.062 0.000 0.817 102 A HN 1.672 9.822 8.150 0.000 0.000 0.466 103 A N 0.451 123.298 122.820 0.045 0.000 1.851 103 A HA -0.233 4.081 4.320 -0.010 0.000 0.216 103 A C 1.978 179.582 177.584 0.033 0.000 1.195 103 A CA 1.851 53.903 52.037 0.025 0.000 0.622 103 A CB -0.699 18.298 19.000 -0.006 0.000 0.831 103 A HN 0.782 8.932 8.150 0.000 0.000 0.444 104 E N -0.364 119.848 120.200 0.020 0.000 2.158 104 E HA -0.104 4.240 4.350 -0.010 0.000 0.191 104 E C 1.922 178.572 176.600 0.082 0.000 0.982 104 E CA 0.995 57.407 56.400 0.020 0.000 0.823 104 E CB -0.477 29.209 29.700 -0.024 0.000 0.766 104 E HN 0.448 8.808 8.360 0.000 0.000 0.468 105 L N 2.384 123.685 121.223 0.131 0.000 1.943 105 L HA -0.201 4.134 4.340 -0.010 0.000 0.215 105 L C 2.672 179.612 176.870 0.116 0.000 1.074 105 L CA 2.193 57.157 54.840 0.206 0.000 0.759 105 L CB -0.774 41.418 42.059 0.223 0.000 0.888 105 L HN 0.017 8.247 8.230 0.000 0.000 0.433 106 R N -1.753 118.809 120.500 0.104 0.000 2.140 106 R HA -0.307 4.027 4.340 -0.010 0.000 0.250 106 R C 2.341 178.674 176.300 0.055 0.000 1.150 106 R CA 2.041 58.184 56.100 0.073 0.000 0.966 106 R CB -0.602 29.739 30.300 0.068 0.000 0.869 106 R HN 0.727 8.997 8.270 0.000 0.000 0.445 107 H N -0.082 118.967 119.070 -0.036 0.000 2.325 107 H HA -0.113 4.437 4.556 -0.010 0.000 0.296 107 H C 1.971 177.235 175.328 -0.106 0.000 1.053 107 H CA 2.753 58.763 56.048 -0.062 0.000 1.204 107 H CB -0.508 29.214 29.762 -0.066 0.000 1.383 107 H HN 0.018 8.298 8.280 0.000 0.000 0.532 108 V N 0.718 120.599 119.914 -0.055 0.000 2.527 108 V HA -0.332 3.783 4.120 -0.010 0.000 0.255 108 V C 2.613 178.546 176.094 -0.267 0.000 1.081 108 V CA 1.774 63.915 62.300 -0.265 0.000 1.092 108 V CB -0.692 30.832 31.823 -0.498 0.000 0.673 108 V HN 0.497 8.687 8.190 0.000 0.000 0.470 109 M N 0.830 120.334 119.600 -0.159 0.000 2.080 109 M HA -0.150 4.324 4.480 -0.010 0.000 0.260 109 M C 2.594 178.844 176.300 -0.083 0.000 1.068 109 M CA 2.705 57.962 55.300 -0.072 0.000 1.109 109 M CB -1.550 31.059 32.600 0.014 0.000 1.342 109 M HN 0.723 9.013 8.290 0.000 0.000 0.405 110 T N -2.069 112.421 114.554 -0.107 0.000 2.708 110 T HA -0.147 4.197 4.350 -0.010 0.000 0.266 110 T C 1.777 176.398 174.700 -0.132 0.000 1.037 110 T CA 1.807 63.841 62.100 -0.109 0.000 1.146 110 T CB -0.847 67.947 68.868 -0.125 0.000 0.865 110 T HN 0.460 8.700 8.240 0.000 0.000 0.435 111 N N 0.770 119.350 118.700 -0.200 0.000 2.094 111 N HA -0.066 4.668 4.740 -0.010 0.000 0.191 111 N C 1.202 176.644 175.510 -0.113 0.000 1.023 111 N CA 1.162 54.107 53.050 -0.175 0.000 0.857 111 N CB -0.320 38.036 38.487 -0.218 0.000 1.013 111 N HN 0.303 8.683 8.380 0.000 0.000 0.426 112 L N 0.566 121.726 121.223 -0.106 0.000 2.693 112 L HA 0.100 4.435 4.340 -0.010 0.000 0.242 112 L C 0.857 177.702 176.870 -0.042 0.000 1.157 112 L CA 0.238 55.041 54.840 -0.063 0.000 0.929 112 L CB -0.316 41.713 42.059 -0.050 0.000 1.103 112 L HN 0.156 8.386 8.230 0.000 0.000 0.430 113 G N 0.421 109.189 108.800 -0.052 0.000 2.368 113 G HA2 -0.228 3.727 3.960 -0.010 0.000 0.290 113 G HA3 -0.228 3.727 3.960 -0.010 0.000 0.290 113 G C -0.167 174.718 174.900 -0.025 0.000 1.098 113 G CA 0.185 45.263 45.100 -0.037 0.000 1.073 113 G HN 0.325 8.615 8.290 0.000 0.000 0.511 114 E N -0.095 120.088 120.200 -0.029 0.000 2.311 114 E HA 0.532 4.876 4.350 -0.010 0.000 0.281 114 E C -0.505 176.088 176.600 -0.012 0.000 0.905 114 E CA -1.061 55.332 56.400 -0.012 0.000 0.778 114 E CB 0.818 30.519 29.700 0.003 0.000 1.240 114 E HN 0.019 8.379 8.360 0.000 0.000 0.410 115 K N 4.319 124.716 120.400 -0.005 0.000 2.284 115 K HA 0.382 4.696 4.320 -0.010 0.000 0.287 115 K C -0.294 176.311 176.600 0.009 0.000 1.081 115 K CA -0.325 55.961 56.287 -0.002 0.000 0.910 115 K CB 0.353 32.852 32.500 -0.002 0.000 1.088 115 K HN 0.583 8.833 8.250 0.000 0.000 0.478 116 L N 1.673 122.903 121.223 0.013 0.000 2.325 116 L HA 0.282 4.616 4.340 -0.010 0.000 0.278 116 L C 0.731 177.614 176.870 0.022 0.000 1.023 116 L CA -0.722 54.133 54.840 0.024 0.000 0.811 116 L CB 1.927 44.007 42.059 0.036 0.000 1.249 116 L HN 0.524 8.754 8.230 0.000 0.000 0.431 117 T N -0.744 113.824 114.554 0.024 0.000 2.794 117 T HA -0.008 4.336 4.350 -0.010 0.000 0.296 117 T C 0.906 175.622 174.700 0.026 0.000 0.949 117 T CA -0.528 61.585 62.100 0.022 0.000 1.101 117 T CB 0.624 69.503 68.868 0.019 0.000 0.905 117 T HN 0.645 8.885 8.240 0.000 0.000 0.516 118 D N 2.847 123.261 120.400 0.024 0.000 2.397 118 D HA -0.122 4.512 4.640 -0.010 0.000 0.219 118 D C 1.396 177.712 176.300 0.027 0.000 0.975 118 D CA 1.118 55.135 54.000 0.027 0.000 0.940 118 D CB 0.359 41.173 40.800 0.023 0.000 0.884 118 D HN 0.699 9.069 8.370 0.000 0.000 0.505 119 E N 0.031 120.246 120.200 0.025 0.000 2.079 119 E HA -0.004 4.340 4.350 -0.010 0.000 0.191 119 E C 1.098 177.715 176.600 0.029 0.000 0.961 119 E CA 0.243 56.657 56.400 0.024 0.000 0.823 119 E CB -0.471 29.241 29.700 0.020 0.000 0.789 119 E HN 0.444 8.804 8.360 0.000 0.000 0.459 120 E N 1.238 121.456 120.200 0.030 0.000 2.379 120 E HA 0.062 4.406 4.350 -0.010 0.000 0.209 120 E C 0.667 177.294 176.600 0.045 0.000 1.284 120 E CA -0.187 56.234 56.400 0.034 0.000 1.333 120 E CB 0.299 30.018 29.700 0.031 0.000 1.307 120 E HN -0.051 8.309 8.360 0.000 0.000 0.441 121 V N -0.473 119.469 119.914 0.047 0.000 3.261 121 V HA -0.093 4.022 4.120 -0.010 0.000 0.212 121 V C 1.104 177.233 176.094 0.058 0.000 1.381 121 V CA 0.143 62.479 62.300 0.060 0.000 1.322 121 V CB 0.558 32.417 31.823 0.060 0.000 1.188 121 V HN 0.209 8.399 8.190 0.000 0.000 0.520 122 D N 0.658 121.087 120.400 0.047 0.000 2.392 122 D HA -0.086 4.549 4.640 -0.010 0.000 0.228 122 D C 1.679 178.004 176.300 0.042 0.000 1.003 122 D CA 0.639 54.665 54.000 0.044 0.000 0.917 122 D CB 0.524 41.345 40.800 0.034 0.000 0.890 122 D HN 0.376 8.746 8.370 0.000 0.000 0.532 123 E N 0.065 120.291 120.200 0.044 0.000 2.152 123 E HA 0.049 4.394 4.350 -0.010 0.000 0.195 123 E C 2.041 178.669 176.600 0.046 0.000 0.934 123 E CA 0.127 56.550 56.400 0.040 0.000 0.869 123 E CB 0.196 29.917 29.700 0.035 0.000 0.842 123 E HN 0.192 8.552 8.360 0.000 0.000 0.472 124 M N 0.795 120.429 119.600 0.056 0.000 2.200 124 M HA -0.185 4.289 4.480 -0.010 0.000 0.261 124 M C 2.294 178.636 176.300 0.069 0.000 1.074 124 M CA 1.320 56.658 55.300 0.063 0.000 1.098 124 M CB -0.543 32.107 32.600 0.083 0.000 1.268 124 M HN 0.074 8.364 8.290 0.000 0.000 0.432 125 I N 0.101 120.722 120.570 0.084 0.000 2.267 125 I HA -0.450 3.714 4.170 -0.010 0.000 0.239 125 I C 2.501 178.663 176.117 0.074 0.000 0.984 125 I CA 2.024 63.378 61.300 0.090 0.000 1.272 125 I CB -1.332 36.720 38.000 0.087 0.000 0.976 125 I HN 0.445 8.655 8.210 0.000 0.000 0.407 126 R N 0.358 120.894 120.500 0.059 0.000 2.127 126 R HA -0.237 4.097 4.340 -0.010 0.000 0.228 126 R C 2.144 178.469 176.300 0.043 0.000 1.125 126 R CA 2.149 58.278 56.100 0.048 0.000 0.904 126 R CB -0.558 29.765 30.300 0.038 0.000 0.831 126 R HN 0.432 8.702 8.270 0.000 0.000 0.431 127 E N -0.505 119.717 120.200 0.036 0.000 2.492 127 E HA -0.180 4.164 4.350 -0.010 0.000 0.204 127 E C 1.036 177.652 176.600 0.027 0.000 1.073 127 E CA 0.870 57.287 56.400 0.027 0.000 0.887 127 E CB 0.093 29.806 29.700 0.023 0.000 0.813 127 E HN 0.464 8.824 8.360 0.000 0.000 0.562 128 A N 0.234 123.080 122.820 0.042 0.000 2.085 128 A HA 0.030 4.345 4.320 -0.010 0.000 0.208 128 A C 0.779 178.393 177.584 0.050 0.000 1.191 128 A CA -0.051 52.013 52.037 0.046 0.000 0.799 128 A CB 0.295 19.342 19.000 0.078 0.000 0.877 128 A HN 0.183 8.333 8.150 0.000 0.000 0.473 129 D N -0.033 120.401 120.400 0.057 0.000 2.348 129 D HA 0.347 4.981 4.640 -0.010 0.000 0.253 129 D C 0.828 177.152 176.300 0.039 0.000 1.161 129 D CA 0.038 54.074 54.000 0.059 0.000 0.876 129 D CB 0.595 41.436 40.800 0.069 0.000 1.160 129 D HN 0.290 8.660 8.370 0.000 0.000 0.459 130 I N 1.708 122.298 120.570 0.033 0.000 3.616 130 I HA -0.020 4.144 4.170 -0.010 0.000 0.296 130 I C 0.997 177.129 176.117 0.024 0.000 1.226 130 I CA 0.104 61.416 61.300 0.020 0.000 1.394 130 I CB 0.136 38.139 38.000 0.005 0.000 1.171 130 I HN 0.366 8.576 8.210 0.000 0.000 0.442 131 D N 1.062 121.483 120.400 0.036 0.000 2.358 131 D HA 0.081 4.715 4.640 -0.010 0.000 0.224 131 D C 1.477 177.803 176.300 0.043 0.000 1.123 131 D CA 0.380 54.403 54.000 0.039 0.000 0.833 131 D CB 0.006 40.834 40.800 0.048 0.000 0.946 131 D HN 0.318 8.688 8.370 0.000 0.000 0.505 132 G N 2.450 111.276 108.800 0.042 0.000 2.200 132 G HA2 -0.365 3.589 3.960 -0.010 0.000 0.267 132 G HA3 -0.365 3.589 3.960 -0.010 0.000 0.267 132 G C 0.505 175.432 174.900 0.045 0.000 0.993 132 G CA 0.667 45.791 45.100 0.040 0.000 0.701 132 G HN 0.608 8.898 8.290 0.000 0.000 0.524 133 D N 0.115 120.552 120.400 0.062 0.000 2.400 133 D HA 0.273 4.907 4.640 -0.010 0.000 0.243 133 D C 1.791 178.128 176.300 0.062 0.000 1.184 133 D CA 0.533 54.569 54.000 0.060 0.000 0.853 133 D CB -0.647 40.202 40.800 0.082 0.000 0.944 133 D HN 1.331 9.701 8.370 0.000 0.000 0.501 134 G N 1.038 109.873 108.800 0.060 0.000 2.413 134 G HA2 -0.360 3.595 3.960 -0.010 0.000 0.259 134 G HA3 -0.360 3.595 3.960 -0.010 0.000 0.259 134 G C 0.268 175.219 174.900 0.084 0.000 1.003 134 G CA 1.041 46.176 45.100 0.059 0.000 0.629 134 G HN 0.652 8.942 8.290 0.000 0.000 0.548 135 Q N -0.282 119.591 119.800 0.122 0.000 2.377 135 Q HA 0.685 5.019 4.340 -0.010 0.000 0.271 135 Q C -0.340 175.794 176.000 0.223 0.000 1.077 135 Q CA -0.826 55.084 55.803 0.179 0.000 0.820 135 Q CB 2.795 31.664 28.738 0.218 0.000 1.347 135 Q HN 0.786 9.056 8.270 0.000 0.000 0.444 136 V N 0.155 120.194 119.914 0.210 0.000 2.406 136 V HA 0.391 4.505 4.120 -0.010 0.000 0.272 136 V C -0.489 175.733 176.094 0.212 0.000 1.043 136 V CA -0.766 61.654 62.300 0.199 0.000 0.915 136 V CB -0.158 31.797 31.823 0.222 0.000 0.988 136 V HN 0.879 9.069 8.190 0.000 0.000 0.466 137 N N 3.200 121.948 118.700 0.080 0.000 2.447 137 N HA 0.248 4.982 4.740 -0.010 0.000 0.271 137 N C 0.722 176.166 175.510 -0.109 0.000 1.226 137 N CA -0.644 52.331 53.050 -0.125 0.000 0.980 137 N CB 0.368 38.626 38.487 -0.381 0.000 1.206 137 N HN 0.556 8.936 8.380 0.000 0.000 0.558 138 Y N 0.086 120.010 120.300 -0.628 0.000 2.040 138 Y HA -0.282 4.261 4.550 -0.010 0.000 0.275 138 Y C 1.753 177.440 175.900 -0.355 0.000 1.171 138 Y CA 2.299 59.794 58.100 -1.009 0.000 1.123 138 Y CB -0.753 37.131 38.460 -0.960 0.000 0.963 138 Y HN 0.730 9.010 8.280 0.000 0.000 0.493 139 E N 0.279 120.193 120.200 -0.477 0.000 2.095 139 E HA -0.289 4.055 4.350 -0.010 0.000 0.212 139 E C 2.154 178.571 176.600 -0.306 0.000 1.044 139 E CA 2.601 58.738 56.400 -0.439 0.000 0.857 139 E CB -0.375 29.188 29.700 -0.228 0.000 0.764 139 E HN 0.812 9.172 8.360 0.000 0.000 0.462 140 E N -0.452 119.658 120.200 -0.150 0.000 2.152 140 E HA -0.169 4.175 4.350 -0.010 0.000 0.192 140 E C 2.089 178.665 176.600 -0.041 0.000 0.983 140 E CA 0.708 57.062 56.400 -0.076 0.000 0.818 140 E CB -0.400 29.297 29.700 -0.006 0.000 0.758 140 E HN 0.255 8.615 8.360 0.000 0.000 0.467 141 F N 3.015 122.876 119.950 -0.147 0.000 2.091 141 F HA -0.249 4.272 4.527 -0.010 0.000 0.299 141 F C 2.144 177.861 175.800 -0.138 0.000 1.103 141 F CA 1.252 59.211 58.000 -0.068 0.000 1.228 141 F CB -0.391 38.653 39.000 0.074 0.000 0.984 141 F HN -0.212 8.088 8.300 0.000 0.000 0.477 142 V N 1.032 120.791 119.914 -0.259 0.000 2.219 142 V HA -0.400 3.715 4.120 -0.010 0.000 0.248 142 V C 2.476 178.400 176.094 -0.285 0.000 1.053 142 V CA 2.395 64.484 62.300 -0.352 0.000 1.009 142 V CB -1.181 30.331 31.823 -0.518 0.000 0.636 142 V HN 0.406 8.596 8.190 0.000 0.000 0.445 143 Q N -0.564 119.097 119.800 -0.232 0.000 1.978 143 Q HA -0.341 3.993 4.340 -0.010 0.000 0.211 143 Q C 2.336 178.237 176.000 -0.165 0.000 1.013 143 Q CA 2.312 58.014 55.803 -0.167 0.000 0.869 143 Q CB -0.652 28.010 28.738 -0.127 0.000 0.953 143 Q HN 0.623 8.893 8.270 0.000 0.000 0.415 144 M N 0.107 119.612 119.600 -0.159 0.000 2.152 144 M HA -0.300 4.175 4.480 -0.010 0.000 0.251 144 M C 2.082 178.269 176.300 -0.189 0.000 1.080 144 M CA 2.055 57.266 55.300 -0.150 0.000 1.079 144 M CB -0.361 32.157 32.600 -0.138 0.000 1.317 144 M HN 0.295 8.585 8.290 0.000 0.000 0.404 145 M N 0.327 119.750 119.600 -0.295 0.000 2.062 145 M HA -0.125 4.349 4.480 -0.010 0.000 0.259 145 M C 2.366 178.562 176.300 -0.173 0.000 1.076 145 M CA 2.871 58.002 55.300 -0.282 0.000 1.122 145 M CB -0.829 31.512 32.600 -0.431 0.000 1.312 145 M HN 0.591 8.881 8.290 0.000 0.000 0.412 146 T N -0.525 113.931 114.554 -0.162 0.000 2.701 146 T HA 0.137 4.481 4.350 -0.010 0.000 0.263 146 T C 1.119 175.767 174.700 -0.087 0.000 1.040 146 T CA 0.587 62.623 62.100 -0.107 0.000 1.147 146 T CB -1.470 67.340 68.868 -0.098 0.000 0.865 146 T HN 0.503 8.743 8.240 0.000 0.000 0.426 147 A N 2.308 125.072 122.820 -0.094 0.000 2.603 147 A HA 0.268 4.582 4.320 -0.010 0.000 0.235 147 A C 0.479 178.026 177.584 -0.062 0.000 1.035 147 A CA 0.144 52.137 52.037 -0.073 0.000 0.755 147 A CB -0.223 18.732 19.000 -0.074 0.000 0.954 147 A HN 0.636 8.786 8.150 0.000 0.000 0.511 148 K N 0.000 120.372 120.400 -0.047 0.000 2.780 148 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 148 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 148 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 148 K HN 0.000 8.250 8.250 0.000 0.000 0.543