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 2k4i_1_A DATA FIRST_RESID 2 DATA SEQUENCE GARNSVLRGK KADELERIRL RPGGKKKYRL KHIVWAANKL DRFGLAESLL DATA SEQUENCE ESKEGCQKIL TVLDPMVPTG SENLKSLFNT VCVIWCIHAE EKVKDTEGAK DATA SEQUENCE QIVRRHLVAE TGTAEKMPST SRPTAPSSEK GGNY 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 2 G C 0.000 174.905 174.900 0.008 0.000 0.946 2 G CA 0.000 45.105 45.100 0.008 0.000 0.502 3 A N -1.638 121.186 122.820 0.007 0.000 1.583 3 A HA 0.042 4.367 4.320 0.008 0.000 0.191 3 A C -0.286 177.301 177.584 0.005 0.000 2.021 3 A CA 0.320 52.361 52.037 0.006 0.000 1.623 3 A CB 0.381 19.384 19.000 0.005 0.000 1.582 3 A HN 0.177 8.331 8.150 0.006 0.000 0.283 4 R N 2.538 123.041 120.500 0.003 0.000 2.543 4 R HA -0.207 4.135 4.340 0.002 0.000 0.348 4 R C -0.332 175.970 176.300 0.004 0.000 0.981 4 R CA 0.138 56.239 56.100 0.002 0.000 1.019 4 R CB -1.789 28.511 30.300 -0.000 0.000 0.944 4 R HN 0.237 8.509 8.270 0.003 0.000 0.425 5 N N 1.670 120.373 118.700 0.004 0.000 2.693 5 N HA -0.355 4.389 4.740 0.006 0.000 0.249 5 N C -0.860 174.656 175.510 0.009 0.000 1.119 5 N CA 1.208 54.262 53.050 0.006 0.000 0.717 5 N CB -0.742 37.747 38.487 0.004 0.000 1.071 5 N HN 0.262 8.645 8.380 0.004 0.000 0.555 6 S N -3.288 112.418 115.700 0.010 0.000 3.460 6 S HA -0.336 4.143 4.470 0.014 0.000 0.637 6 S C 0.299 174.908 174.600 0.016 0.000 2.505 6 S CA 1.168 59.377 58.200 0.014 0.000 2.686 6 S CB -0.339 62.871 63.200 0.017 0.000 0.330 6 S HN -0.204 7.970 8.310 0.009 0.140 1.795 7 V N -0.299 119.629 119.914 0.023 0.000 2.575 7 V HA -0.072 4.061 4.120 0.022 0.000 0.242 7 V C 0.615 176.730 176.094 0.035 0.000 1.045 7 V CA 1.509 63.826 62.300 0.029 0.000 1.065 7 V CB 0.141 31.987 31.823 0.039 0.000 0.717 7 V HN 0.036 8.241 8.190 0.025 0.000 0.467 8 L N 0.693 121.936 121.223 0.033 0.000 2.426 8 L HA -0.070 4.290 4.340 0.034 0.000 0.271 8 L C 0.211 177.094 176.870 0.021 0.000 1.169 8 L CA 0.366 55.223 54.840 0.029 0.000 0.836 8 L CB 0.366 42.440 42.059 0.026 0.000 1.112 8 L HN -0.506 7.742 8.230 0.031 0.000 0.465 9 R N 2.374 122.885 120.500 0.018 0.000 2.527 9 R HA 0.029 4.375 4.340 0.011 0.000 0.243 9 R C 1.367 177.672 176.300 0.009 0.000 1.206 9 R CA -0.178 55.929 56.100 0.012 0.000 1.134 9 R CB 1.295 31.601 30.300 0.009 0.000 1.347 9 R HN -0.085 8.196 8.270 0.018 0.000 0.580 10 G N 0.360 109.164 108.800 0.006 0.000 2.473 10 G HA2 -0.085 3.880 3.960 0.008 0.000 0.212 10 G HA3 -0.085 3.878 3.960 0.005 0.000 0.212 10 G C 0.946 175.849 174.900 0.005 0.000 1.211 10 G CA 1.386 46.490 45.100 0.006 0.000 0.813 10 G HN 0.188 8.481 8.290 0.005 0.000 0.541 11 K N -0.744 119.658 120.400 0.002 0.000 2.097 11 K HA -0.224 4.098 4.320 0.002 0.000 0.206 11 K C 2.504 179.104 176.600 -0.001 0.000 1.049 11 K CA 2.514 58.801 56.287 0.001 0.000 0.933 11 K CB -0.260 32.239 32.500 -0.002 0.000 0.717 11 K HN 0.058 8.309 8.250 0.002 0.000 0.442 12 K N -2.425 117.974 120.400 -0.002 0.000 2.103 12 K HA -0.168 4.144 4.320 -0.013 0.000 0.204 12 K C 1.938 178.535 176.600 -0.005 0.000 1.052 12 K CA 2.933 59.215 56.287 -0.009 0.000 0.945 12 K CB -0.375 32.119 32.500 -0.011 0.000 0.722 12 K HN 0.127 8.362 8.250 -0.001 0.014 0.443 13 A N -1.134 121.689 122.820 0.004 0.000 1.986 13 A HA -0.310 4.018 4.320 0.013 0.000 0.220 13 A C 1.923 179.518 177.584 0.017 0.000 1.171 13 A CA 2.961 55.005 52.037 0.012 0.000 0.640 13 A CB -0.910 18.100 19.000 0.016 0.000 0.811 13 A HN -0.398 7.669 8.150 0.005 0.086 0.451 14 D N -1.789 118.619 120.400 0.013 0.000 2.077 14 D HA -0.321 4.330 4.640 0.019 0.000 0.193 14 D C 2.242 178.553 176.300 0.018 0.000 0.989 14 D CA 3.690 57.700 54.000 0.015 0.000 0.831 14 D CB 0.153 40.959 40.800 0.010 0.000 0.979 14 D HN -0.632 7.716 8.370 0.008 0.027 0.449 15 E N -0.177 120.030 120.200 0.010 0.000 2.130 15 E HA -0.350 4.009 4.350 0.016 0.000 0.196 15 E C 2.609 179.221 176.600 0.020 0.000 0.998 15 E CA 3.028 59.435 56.400 0.011 0.000 0.806 15 E CB -0.201 29.498 29.700 -0.002 0.000 0.738 15 E HN -0.580 7.783 8.360 0.005 0.000 0.459 16 L N -0.920 120.311 121.223 0.013 0.000 2.017 16 L HA -0.307 4.035 4.340 0.002 0.000 0.208 16 L C 1.513 178.433 176.870 0.084 0.000 1.073 16 L CA 3.293 58.147 54.840 0.023 0.000 0.745 16 L CB -0.194 41.865 42.059 0.000 0.000 0.894 16 L HN -0.203 8.018 8.230 0.004 0.011 0.432 17 E N -3.752 116.490 120.200 0.070 0.000 2.418 17 E HA -0.232 4.372 4.350 0.115 -0.185 0.197 17 E C 1.459 178.100 176.600 0.069 0.000 1.026 17 E CA 1.749 58.197 56.400 0.081 0.000 0.862 17 E CB -0.115 29.619 29.700 0.057 0.000 0.799 17 E HN -0.134 8.149 8.360 0.048 0.106 0.518 18 R N -3.035 117.500 120.500 0.058 0.000 2.080 18 R HA -0.119 4.242 4.340 0.036 0.000 0.222 18 R C 0.865 177.198 176.300 0.055 0.000 1.107 18 R CA 1.620 57.747 56.100 0.045 0.000 0.980 18 R CB 0.652 30.972 30.300 0.032 0.000 0.879 18 R HN -0.620 7.493 8.270 0.054 0.190 0.439 19 I N -0.630 119.994 120.570 0.090 0.000 2.845 19 I HA -0.267 4.176 4.170 0.082 -0.224 0.296 19 I C -0.485 175.684 176.117 0.086 0.000 1.216 19 I CA 2.034 63.408 61.300 0.125 0.000 1.438 19 I CB -0.054 38.080 38.000 0.223 0.000 1.342 19 I HN -0.448 7.816 8.210 0.091 0.000 0.577 20 R N 5.668 126.175 120.500 0.011 0.000 2.532 20 R HA 0.608 5.020 4.340 -0.139 -0.156 0.295 20 R C 0.144 176.313 176.300 -0.219 0.000 0.968 20 R CA -2.680 53.358 56.100 -0.103 0.000 0.916 20 R CB 1.588 31.849 30.300 -0.064 0.000 1.124 20 R HN -0.329 7.960 8.270 0.032 0.000 0.463 21 L N 0.979 121.953 121.223 -0.415 0.000 2.187 21 L HA -0.135 3.777 4.340 -0.713 0.000 0.213 21 L C 1.028 177.761 176.870 -0.227 0.000 1.100 21 L CA 2.660 57.200 54.840 -0.500 0.000 0.765 21 L CB 0.215 41.952 42.059 -0.537 0.000 0.904 21 L HN 0.645 8.527 8.230 -0.392 0.112 0.437 22 R N -4.793 115.617 120.500 -0.151 0.000 2.808 22 R HA 0.357 4.655 4.340 -0.070 0.000 0.272 22 R C -1.629 174.639 176.300 -0.053 0.000 0.995 22 R CA -2.762 53.287 56.100 -0.084 0.000 0.917 22 R CB 2.019 32.273 30.300 -0.076 0.000 1.217 22 R HN -0.617 7.531 8.270 -0.159 0.027 0.471 23 P HA 0.030 4.555 4.420 -0.010 -0.111 0.219 23 P C -0.338 176.953 177.300 -0.015 0.000 1.150 23 P CA 1.481 64.572 63.100 -0.015 0.000 0.814 23 P CB 0.538 32.235 31.700 -0.004 0.000 0.787 24 G N -2.341 106.447 108.800 -0.021 0.000 3.575 24 G HA2 0.024 3.976 3.960 -0.013 0.000 0.273 24 G HA3 0.024 3.975 3.960 -0.016 0.000 0.273 24 G C -0.907 173.978 174.900 -0.025 0.000 1.053 24 G CA -0.435 44.654 45.100 -0.018 0.000 0.803 24 G HN 0.061 8.317 8.290 -0.025 0.019 0.528 25 G N -0.210 108.568 108.800 -0.037 0.000 2.642 25 G HA2 0.164 4.102 3.960 -0.037 0.000 0.291 25 G HA3 0.164 4.089 3.960 -0.059 0.000 0.291 25 G C -1.093 173.782 174.900 -0.041 0.000 1.345 25 G CA -0.844 44.230 45.100 -0.044 0.000 1.043 25 G HN -0.911 7.173 8.290 -0.040 0.182 0.528 26 K N -2.855 117.519 120.400 -0.043 0.000 2.483 26 K HA 0.131 4.433 4.320 -0.030 0.000 0.206 26 K C -0.733 175.843 176.600 -0.040 0.000 1.086 26 K CA -0.254 56.013 56.287 -0.034 0.000 1.052 26 K CB 0.964 33.450 32.500 -0.023 0.000 0.904 26 K HN 0.117 8.339 8.250 -0.047 0.000 0.557 27 K N 2.308 122.669 120.400 -0.065 0.000 2.234 27 K HA 0.020 4.319 4.320 -0.035 0.000 0.282 27 K C -1.032 175.499 176.600 -0.115 0.000 1.039 27 K CA -0.339 55.904 56.287 -0.073 0.000 0.928 27 K CB 0.910 33.355 32.500 -0.091 0.000 1.039 27 K HN -0.282 7.923 8.250 -0.076 0.000 0.470 28 K N 2.080 122.447 120.400 -0.056 0.000 2.203 28 K HA 0.534 4.942 4.320 -0.116 -0.158 0.251 28 K C -0.262 176.343 176.600 0.008 0.000 0.944 28 K CA -1.591 54.667 56.287 -0.048 0.000 0.829 28 K CB 2.531 35.045 32.500 0.024 0.000 1.125 28 K HN 0.232 8.479 8.250 -0.005 0.000 0.430 29 Y N 0.435 120.743 120.300 0.012 0.000 2.702 29 Y HA -0.271 4.260 4.550 -0.032 0.000 0.336 29 Y C -0.065 175.968 175.900 0.222 0.000 1.235 29 Y CA 2.542 60.687 58.100 0.075 0.000 1.492 29 Y CB 0.374 38.827 38.460 -0.012 0.000 1.308 29 Y HN -0.334 7.981 8.280 0.059 0.000 0.589 30 R N 0.726 121.590 120.500 0.606 0.000 2.752 30 R HA 0.249 4.707 4.340 0.196 0.000 0.271 30 R C 0.356 176.765 176.300 0.180 0.000 1.026 30 R CA -1.421 54.830 56.100 0.251 0.000 0.901 30 R CB 3.573 33.931 30.300 0.096 0.000 1.243 30 R HN 0.166 9.181 8.270 1.241 0.000 0.463 31 L N 1.389 122.666 121.223 0.090 0.000 2.137 31 L HA -0.374 4.023 4.340 0.093 0.000 0.213 31 L C 1.040 177.941 176.870 0.052 0.000 1.085 31 L CA 3.369 58.252 54.840 0.072 0.000 0.760 31 L CB -0.224 41.861 42.059 0.044 0.000 0.893 31 L HN 0.667 8.941 8.230 0.073 0.000 0.434 32 K N -1.490 118.887 120.400 -0.038 0.000 2.044 32 K HA -0.436 3.870 4.320 -0.024 0.000 0.210 32 K C 2.570 179.147 176.600 -0.039 0.000 1.049 32 K CA 2.845 59.071 56.287 -0.101 0.000 0.927 32 K CB -0.804 31.539 32.500 -0.262 0.000 0.713 32 K HN 0.035 8.224 8.250 -0.059 0.026 0.443 33 H N -1.555 117.603 119.070 0.147 0.000 2.423 33 H HA -0.202 4.460 4.556 0.177 0.000 0.297 33 H C 2.539 178.021 175.328 0.256 0.000 1.075 33 H CA 3.282 59.450 56.048 0.201 0.000 1.342 33 H CB 0.004 29.916 29.762 0.250 0.000 1.395 33 H HN -0.426 7.624 8.280 -0.236 0.089 0.530 34 I N -0.858 119.884 120.570 0.287 0.000 2.286 34 I HA -0.515 3.785 4.170 0.218 0.000 0.248 34 I C 1.493 177.726 176.117 0.193 0.000 1.115 34 I CA 3.758 65.183 61.300 0.209 0.000 1.392 34 I CB -0.522 37.558 38.000 0.134 0.000 1.065 34 I HN -0.705 7.560 8.210 0.248 0.094 0.418 35 V N -0.033 119.986 119.914 0.175 0.000 2.358 35 V HA -0.425 3.753 4.120 0.096 0.000 0.246 35 V C 1.505 177.702 176.094 0.173 0.000 1.047 35 V CA 4.892 67.274 62.300 0.136 0.000 1.035 35 V CB -0.474 31.410 31.823 0.102 0.000 0.658 35 V HN -0.220 8.055 8.190 0.163 0.013 0.452 36 W N -0.034 121.304 121.300 0.064 0.000 2.425 36 W HA -0.383 4.305 4.660 0.046 0.000 0.277 36 W C 0.696 177.271 176.519 0.093 0.000 1.231 36 W CA 3.810 61.198 57.345 0.071 0.000 1.248 36 W CB 0.175 29.689 29.460 0.091 0.000 1.117 36 W HN -0.565 7.856 8.180 0.402 0.000 0.568 37 A N -1.278 121.794 122.820 0.420 0.000 1.850 37 A HA -0.296 4.177 4.320 0.256 0.000 0.212 37 A C 1.165 178.796 177.584 0.078 0.000 1.208 37 A CA 2.379 54.589 52.037 0.288 0.000 0.609 37 A CB -0.850 18.368 19.000 0.364 0.000 0.860 37 A HN -0.491 7.806 8.150 0.456 0.127 0.448 38 A N -1.641 121.233 122.820 0.091 0.000 1.978 38 A HA -0.412 3.946 4.320 0.063 0.000 0.220 38 A C 1.354 178.929 177.584 -0.014 0.000 1.170 38 A CA 3.129 55.196 52.037 0.049 0.000 0.636 38 A CB -0.500 18.534 19.000 0.057 0.000 0.810 38 A HN 0.354 8.585 8.150 0.136 0.000 0.448 39 N N -3.468 115.193 118.700 -0.066 0.000 2.244 39 N HA -0.256 4.430 4.740 -0.091 0.000 0.183 39 N C 2.058 177.431 175.510 -0.229 0.000 1.016 39 N CA 3.057 56.026 53.050 -0.136 0.000 0.866 39 N CB 0.147 38.539 38.487 -0.159 0.000 0.980 39 N HN -0.221 8.116 8.380 -0.040 0.019 0.430 40 K N -0.035 120.187 120.400 -0.297 0.000 2.062 40 K HA -0.247 3.732 4.320 -0.569 0.000 0.205 40 K C 2.079 178.643 176.600 -0.060 0.000 1.051 40 K CA 2.655 58.729 56.287 -0.356 0.000 0.941 40 K CB -0.157 32.138 32.500 -0.342 0.000 0.719 40 K HN -0.486 7.455 8.250 -0.278 0.142 0.440 41 L N -0.297 120.973 121.223 0.078 0.000 1.989 41 L HA -0.482 4.034 4.340 0.295 0.000 0.211 41 L C 1.895 178.816 176.870 0.085 0.000 1.071 41 L CA 3.490 58.423 54.840 0.156 0.000 0.749 41 L CB -0.572 41.550 42.059 0.105 0.000 0.890 41 L HN -0.372 7.875 8.230 0.028 0.000 0.431 42 D N -1.802 118.603 120.400 0.009 0.000 2.116 42 D HA -0.289 4.498 4.640 0.011 -0.141 0.193 42 D C 2.417 178.695 176.300 -0.036 0.000 0.998 42 D CA 3.494 57.487 54.000 -0.012 0.000 0.836 42 D CB 0.031 40.811 40.800 -0.033 0.000 0.951 42 D HN -0.543 7.823 8.370 -0.007 0.000 0.449 43 R N -1.512 118.918 120.500 -0.118 0.000 2.062 43 R HA -0.244 4.021 4.340 -0.125 0.000 0.231 43 R C 2.776 179.004 176.300 -0.120 0.000 1.136 43 R CA 2.729 58.721 56.100 -0.181 0.000 0.948 43 R CB -0.073 30.018 30.300 -0.349 0.000 0.845 43 R HN -0.878 7.300 8.270 -0.154 0.000 0.430 44 F N -3.456 116.464 119.950 -0.050 0.000 2.091 44 F HA -0.306 4.202 4.527 -0.030 0.000 0.299 44 F C 1.477 177.266 175.800 -0.019 0.000 1.103 44 F CA 2.308 60.289 58.000 -0.032 0.000 1.228 44 F CB 0.408 39.391 39.000 -0.029 0.000 0.984 44 F HN 0.107 8.162 8.300 -0.230 0.107 0.477 45 G N -5.438 103.468 108.800 0.176 0.000 2.902 45 G HA2 -0.219 3.779 3.960 0.064 0.000 0.215 45 G HA3 -0.219 3.798 3.960 0.095 0.000 0.215 45 G C -0.851 174.096 174.900 0.078 0.000 0.976 45 G CA -0.312 44.846 45.100 0.097 0.000 0.794 45 G HN -0.064 8.223 8.290 0.174 0.108 0.557 46 L N 0.533 121.817 121.223 0.101 0.000 2.456 46 L HA 0.104 4.479 4.340 0.057 0.000 0.257 46 L C -0.809 176.097 176.870 0.059 0.000 1.162 46 L CA -0.500 54.385 54.840 0.074 0.000 0.808 46 L CB 1.386 43.495 42.059 0.084 0.000 1.136 46 L HN -0.350 7.972 8.230 0.153 0.000 0.466 47 A N -0.451 122.398 122.820 0.048 0.000 2.259 47 A HA 0.149 4.488 4.320 0.031 0.000 0.278 47 A C 0.157 177.766 177.584 0.043 0.000 1.107 47 A CA -0.149 51.911 52.037 0.037 0.000 0.828 47 A CB 1.020 20.038 19.000 0.030 0.000 1.111 47 A HN 0.025 8.203 8.150 0.047 0.000 0.498 48 E N -1.063 119.157 120.200 0.034 0.000 2.251 48 E HA -0.164 4.215 4.350 0.048 0.000 0.194 48 E C 1.735 178.359 176.600 0.039 0.000 0.964 48 E CA 2.011 58.434 56.400 0.039 0.000 0.868 48 E CB 0.179 29.896 29.700 0.029 0.000 0.828 48 E HN 0.613 8.989 8.360 0.026 0.000 0.481 49 S N 0.784 116.501 115.700 0.027 0.000 2.469 49 S HA -0.190 4.426 4.470 0.017 -0.136 0.238 49 S C 1.507 176.120 174.600 0.022 0.000 0.998 49 S CA 2.442 60.653 58.200 0.018 0.000 0.957 49 S CB -1.390 61.815 63.200 0.008 0.000 0.764 49 S HN 0.249 8.573 8.310 0.024 0.000 0.514 50 L N -0.358 120.887 121.223 0.037 0.000 2.456 50 L HA -0.178 4.183 4.340 0.035 0.000 0.224 50 L C 0.470 177.383 176.870 0.072 0.000 1.148 50 L CA 1.426 56.295 54.840 0.048 0.000 0.825 50 L CB -0.803 41.291 42.059 0.057 0.000 0.937 50 L HN -0.352 7.848 8.230 0.039 0.053 0.450 51 L N -4.328 116.943 121.223 0.080 0.000 2.509 51 L HA -0.047 4.379 4.340 0.144 0.000 0.222 51 L C 1.245 178.216 176.870 0.167 0.000 1.123 51 L CA 0.849 55.764 54.840 0.124 0.000 0.856 51 L CB 0.159 42.284 42.059 0.110 0.000 0.985 51 L HN -0.263 7.827 8.230 0.065 0.178 0.456 52 E N -1.464 118.766 120.200 0.050 0.000 2.086 52 E HA -0.150 4.205 4.350 0.007 0.000 0.190 52 E C 0.251 176.620 176.600 -0.385 0.000 0.975 52 E CA 1.597 57.947 56.400 -0.083 0.000 0.813 52 E CB 0.692 30.347 29.700 -0.076 0.000 0.768 52 E HN -0.305 7.889 8.360 0.030 0.185 0.457 53 S N -0.509 115.074 115.700 -0.194 0.000 2.480 53 S HA 0.182 4.437 4.470 -0.357 0.000 0.286 53 S C 0.713 175.267 174.600 -0.077 0.000 1.180 53 S CA -0.703 57.373 58.200 -0.207 0.000 1.075 53 S CB 1.502 64.643 63.200 -0.098 0.000 0.996 53 S HN -0.804 7.459 8.310 -0.080 0.000 0.487 54 K N 5.748 126.075 120.400 -0.122 0.000 2.147 54 K HA -0.324 4.043 4.320 0.078 0.000 0.205 54 K C 1.784 178.481 176.600 0.162 0.000 1.049 54 K CA 3.131 59.385 56.287 -0.055 0.000 0.936 54 K CB -0.701 31.537 32.500 -0.437 0.000 0.722 54 K HN 0.694 8.798 8.250 -0.244 0.000 0.446 55 E N -0.022 120.231 120.200 0.088 0.000 2.077 55 E HA -0.269 4.200 4.350 0.199 0.000 0.193 55 E C 2.311 178.992 176.600 0.133 0.000 0.989 55 E CA 3.295 59.773 56.400 0.130 0.000 0.800 55 E CB -0.281 29.454 29.700 0.059 0.000 0.746 55 E HN 0.096 8.437 8.360 0.000 0.019 0.452 56 G N -2.198 106.660 108.800 0.097 0.000 2.408 56 G HA2 -0.235 3.769 3.960 0.073 0.000 0.217 56 G HA3 -0.235 3.766 3.960 0.068 0.000 0.217 56 G C 1.018 175.993 174.900 0.125 0.000 1.150 56 G CA 1.777 46.931 45.100 0.089 0.000 0.776 56 G HN 0.020 8.349 8.290 0.064 0.000 0.542 57 C N -0.065 119.348 119.300 0.189 0.000 2.419 57 C HA -0.398 4.159 4.460 0.162 0.000 0.281 57 C C 1.098 176.197 174.990 0.182 0.000 1.336 57 C CA 3.639 62.789 59.018 0.220 0.000 1.770 57 C CB -0.189 27.756 27.740 0.341 0.000 1.929 57 C HN -0.495 7.757 8.230 0.204 0.100 0.509 58 Q N -0.688 119.230 119.800 0.197 0.000 2.167 58 Q HA -0.302 4.028 4.340 -0.017 0.000 0.202 58 Q C 1.534 177.568 176.000 0.056 0.000 0.970 58 Q CA 3.048 58.898 55.803 0.080 0.000 0.855 58 Q CB -0.211 28.591 28.738 0.108 0.000 0.911 58 Q HN -0.348 7.943 8.270 0.262 0.136 0.438 59 K N -2.055 118.388 120.400 0.072 0.000 2.366 59 K HA -0.159 4.184 4.320 0.039 0.000 0.198 59 K C 1.256 177.886 176.600 0.049 0.000 1.044 59 K CA 2.072 58.390 56.287 0.051 0.000 0.973 59 K CB -0.065 32.465 32.500 0.049 0.000 0.767 59 K HN -0.577 7.600 8.250 0.094 0.130 0.475 60 I N -1.532 119.079 120.570 0.068 0.000 2.556 60 I HA -0.253 3.947 4.170 0.050 0.000 0.251 60 I C 1.194 177.368 176.117 0.095 0.000 1.105 60 I CA 2.774 64.117 61.300 0.071 0.000 1.436 60 I CB 0.695 38.748 38.000 0.088 0.000 1.139 60 I HN -0.794 7.288 8.210 0.082 0.177 0.438 61 L N -1.222 120.068 121.223 0.112 0.000 2.191 61 L HA -0.360 4.188 4.340 0.347 0.000 0.212 61 L C 2.273 179.241 176.870 0.163 0.000 1.103 61 L CA 3.157 58.116 54.840 0.199 0.000 0.769 61 L CB -0.569 41.546 42.059 0.092 0.000 0.908 61 L HN -0.032 8.249 8.230 0.086 0.000 0.438 62 T N -1.471 113.124 114.554 0.069 0.000 2.915 62 T HA -0.222 4.144 4.350 0.026 0.000 0.269 62 T C 0.906 175.606 174.700 -0.001 0.000 1.071 62 T CA 3.560 65.676 62.100 0.027 0.000 1.132 62 T CB -0.012 68.863 68.868 0.013 0.000 0.878 62 T HN -0.522 7.720 8.240 0.057 0.032 0.479 63 V N -0.382 119.532 119.914 0.000 0.000 2.599 63 V HA -0.219 3.873 4.120 -0.046 0.000 0.245 63 V C 0.743 176.790 176.094 -0.080 0.000 1.046 63 V CA 3.252 65.529 62.300 -0.039 0.000 1.065 63 V CB 0.655 32.454 31.823 -0.040 0.000 0.703 63 V HN -0.684 7.382 8.190 0.026 0.140 0.464 64 L N -1.996 119.200 121.223 -0.045 0.000 2.313 64 L HA -0.318 3.926 4.340 -0.161 0.000 0.214 64 L C 1.509 178.127 176.870 -0.421 0.000 1.119 64 L CA 2.301 57.069 54.840 -0.119 0.000 0.809 64 L CB -0.571 41.570 42.059 0.136 0.000 0.933 64 L HN -0.238 8.011 8.230 0.032 0.000 0.449 65 D N -0.280 119.928 120.400 -0.321 0.000 2.108 65 D HA -0.222 3.832 4.640 -0.976 0.000 0.190 65 D C 0.757 176.825 176.300 -0.388 0.000 0.995 65 D CA 4.655 58.381 54.000 -0.456 0.000 0.834 65 D CB -1.904 38.832 40.800 -0.107 0.000 0.967 65 D HN -0.070 8.126 8.370 -0.083 0.125 0.446 66 P HA -0.086 4.245 4.420 -0.147 0.000 0.230 66 P C -0.280 176.918 177.300 -0.171 0.000 1.158 66 P CA 1.847 64.850 63.100 -0.162 0.000 0.769 66 P CB -0.278 31.359 31.700 -0.105 0.000 0.807 67 M N -5.561 113.908 119.600 -0.218 0.000 2.506 67 M HA -0.067 4.333 4.480 -0.133 0.000 0.260 67 M C 1.612 177.797 176.300 -0.192 0.000 1.104 67 M CA 1.216 56.407 55.300 -0.182 0.000 1.112 67 M CB -0.638 31.853 32.600 -0.181 0.000 1.401 67 M HN -0.906 7.023 8.290 -0.266 0.201 0.473 68 V N 1.645 121.378 119.914 -0.301 0.000 2.244 68 V HA -0.255 3.751 4.120 -0.188 0.000 0.244 68 V C -0.203 175.809 176.094 -0.136 0.000 1.042 68 V CA 6.196 68.342 62.300 -0.255 0.000 1.006 68 V CB -1.905 29.671 31.823 -0.411 0.000 0.641 68 V HN -0.626 7.168 8.190 -0.407 0.153 0.446 69 P HA -0.027 4.358 4.420 -0.059 0.000 0.239 69 P C -0.822 176.441 177.300 -0.062 0.000 1.184 69 P CA 1.447 64.500 63.100 -0.079 0.000 0.760 69 P CB -0.188 31.466 31.700 -0.077 0.000 0.884 70 T N -1.905 112.606 114.554 -0.071 0.000 4.003 70 T HA 0.248 4.576 4.350 -0.037 0.000 0.239 70 T C -1.188 173.483 174.700 -0.047 0.000 0.992 70 T CA -0.305 61.765 62.100 -0.051 0.000 1.317 70 T CB 0.815 69.652 68.868 -0.051 0.000 0.940 70 T HN -0.493 7.474 8.240 -0.096 0.215 0.593 71 G N 0.641 109.418 108.800 -0.038 0.000 2.645 71 G HA2 0.224 4.177 3.960 -0.012 0.000 0.292 71 G HA3 0.224 4.297 3.960 -0.035 -0.134 0.292 71 G C -1.985 172.921 174.900 0.009 0.000 1.415 71 G CA -0.679 44.410 45.100 -0.020 0.000 0.785 71 G HN -0.910 7.358 8.290 -0.037 0.000 0.483 72 S N -0.812 114.911 115.700 0.038 0.000 2.686 72 S HA 0.132 4.630 4.470 0.046 0.000 0.270 72 S C 0.679 175.329 174.600 0.083 0.000 1.194 72 S CA -0.535 57.701 58.200 0.061 0.000 0.990 72 S CB 1.781 65.029 63.200 0.080 0.000 1.029 72 S HN -0.122 8.214 8.310 0.042 0.000 0.560 73 E N -0.072 120.184 120.200 0.092 0.000 2.107 73 E HA -0.230 4.177 4.350 0.095 0.000 0.191 73 E C 1.904 178.610 176.600 0.177 0.000 0.982 73 E CA 3.200 59.664 56.400 0.108 0.000 0.809 73 E CB -0.121 29.627 29.700 0.081 0.000 0.756 73 E HN 0.621 9.030 8.360 0.082 0.000 0.459 74 N N -0.862 117.966 118.700 0.213 0.000 2.258 74 N HA -0.292 4.698 4.740 0.417 0.000 0.187 74 N C 2.151 177.914 175.510 0.421 0.000 1.012 74 N CA 2.603 55.858 53.050 0.342 0.000 0.870 74 N CB -0.401 38.255 38.487 0.283 0.000 0.977 74 N HN -0.463 8.020 8.380 0.170 0.000 0.434 75 L N 0.158 121.553 121.223 0.288 0.000 2.189 75 L HA -0.006 4.516 4.340 0.304 0.000 0.199 75 L C 1.003 178.021 176.870 0.246 0.000 1.074 75 L CA 2.589 57.571 54.840 0.237 0.000 0.783 75 L CB 0.233 42.339 42.059 0.078 0.000 0.955 75 L HN -0.735 7.477 8.230 0.214 0.146 0.460 76 K N -0.683 119.830 120.400 0.188 0.000 2.160 76 K HA -0.480 3.970 4.320 0.217 0.000 0.206 76 K C 2.062 178.827 176.600 0.275 0.000 1.047 76 K CA 3.397 59.809 56.287 0.209 0.000 0.930 76 K CB -0.364 32.215 32.500 0.133 0.000 0.720 76 K HN -0.473 7.865 8.250 0.147 0.000 0.450 77 S N -1.176 114.679 115.700 0.257 0.000 2.356 77 S HA -0.279 4.243 4.470 0.087 0.000 0.223 77 S C 1.938 176.725 174.600 0.312 0.000 1.032 77 S CA 3.181 61.490 58.200 0.183 0.000 1.005 77 S CB -0.052 63.171 63.200 0.039 0.000 0.867 77 S HN -0.219 8.226 8.310 0.268 0.026 0.449 78 L N 1.641 123.203 121.223 0.565 0.000 2.141 78 L HA -0.219 4.542 4.340 0.701 0.000 0.209 78 L C 0.916 177.991 176.870 0.343 0.000 1.094 78 L CA 2.320 57.498 54.840 0.564 0.000 0.763 78 L CB -0.573 41.781 42.059 0.491 0.000 0.908 78 L HN -0.630 7.892 8.230 0.617 0.079 0.437 79 F N -0.153 119.895 119.950 0.163 0.000 2.216 79 F HA -0.434 4.137 4.527 0.074 0.000 0.300 79 F C 1.176 177.027 175.800 0.086 0.000 1.085 79 F CA 3.592 61.646 58.000 0.090 0.000 1.326 79 F CB -0.123 38.907 39.000 0.051 0.000 1.027 79 F HN -0.060 8.404 8.300 0.442 0.101 0.497 80 N N -1.927 116.780 118.700 0.012 0.000 2.270 80 N HA -0.241 4.345 4.740 -0.257 0.000 0.181 80 N C 1.839 177.323 175.510 -0.042 0.000 1.016 80 N CA 2.799 55.803 53.050 -0.078 0.000 0.870 80 N CB -0.281 38.238 38.487 0.054 0.000 0.979 80 N HN -0.451 7.923 8.380 0.203 0.127 0.431 81 T N 3.092 117.679 114.554 0.055 0.000 2.770 81 T HA -0.233 4.110 4.350 -0.012 0.000 0.263 81 T C 1.650 176.318 174.700 -0.053 0.000 1.039 81 T CA 3.732 65.855 62.100 0.038 0.000 1.142 81 T CB -0.065 68.913 68.868 0.184 0.000 0.868 81 T HN -0.724 7.494 8.240 0.124 0.096 0.435 82 V N 2.110 122.019 119.914 -0.008 0.000 2.453 82 V HA -0.352 3.788 4.120 0.034 0.000 0.252 82 V C 2.142 178.199 176.094 -0.061 0.000 1.068 82 V CA 3.679 65.976 62.300 -0.006 0.000 1.070 82 V CB -1.541 30.304 31.823 0.036 0.000 0.664 82 V HN 0.202 8.419 8.190 0.045 0.000 0.461 83 C N -2.960 116.222 119.300 -0.196 0.000 2.435 83 C HA -0.356 4.002 4.460 -0.170 0.000 0.279 83 C C 1.722 176.670 174.990 -0.069 0.000 1.321 83 C CA 4.359 63.258 59.018 -0.199 0.000 1.752 83 C CB -0.452 27.066 27.740 -0.369 0.000 1.959 83 C HN -0.608 7.438 8.230 -0.266 0.024 0.500 84 V N 0.093 119.930 119.914 -0.129 0.000 2.535 84 V HA -0.377 3.684 4.120 -0.097 0.000 0.246 84 V C 1.444 177.437 176.094 -0.168 0.000 1.045 84 V CA 3.547 65.740 62.300 -0.179 0.000 1.058 84 V CB -0.285 31.267 31.823 -0.451 0.000 0.689 84 V HN -0.315 7.632 8.190 -0.162 0.146 0.461 85 I N -0.968 119.507 120.570 -0.157 0.000 2.264 85 I HA -0.426 3.569 4.170 -0.292 0.000 0.248 85 I C 1.972 177.986 176.117 -0.171 0.000 1.111 85 I CA 3.094 64.284 61.300 -0.183 0.000 1.382 85 I CB -1.189 36.772 38.000 -0.066 0.000 1.060 85 I HN -0.103 8.022 8.210 -0.142 0.000 0.418 86 W N 0.244 121.454 121.300 -0.149 0.000 2.418 86 W HA -0.299 4.363 4.660 0.002 0.000 0.292 86 W C 1.455 177.918 176.519 -0.092 0.000 1.213 86 W CA 4.322 61.625 57.345 -0.070 0.000 1.283 86 W CB 0.212 29.653 29.460 -0.031 0.000 1.119 86 W HN -0.624 7.655 8.180 0.190 0.014 0.542 87 C N -2.192 117.257 119.300 0.248 0.000 2.437 87 C HA -0.458 4.175 4.460 0.288 0.000 0.283 87 C C 1.467 176.394 174.990 -0.106 0.000 1.424 87 C CA 5.066 64.173 59.018 0.148 0.000 1.782 87 C CB -0.534 27.294 27.740 0.147 0.000 1.833 87 C HN -0.506 7.771 8.230 0.233 0.092 0.532 88 I N -0.441 119.987 120.570 -0.236 0.000 2.480 88 I HA -0.351 3.708 4.170 -0.185 0.000 0.251 88 I C 1.342 177.276 176.117 -0.305 0.000 1.124 88 I CA 3.194 64.316 61.300 -0.296 0.000 1.444 88 I CB 0.150 37.908 38.000 -0.403 0.000 1.098 88 I HN -0.739 7.149 8.210 -0.254 0.170 0.428 89 H N -2.074 116.838 119.070 -0.264 0.000 2.512 89 H HA -0.053 4.370 4.556 -0.221 0.000 0.279 89 H C 0.961 176.023 175.328 -0.444 0.000 0.999 89 H CA 0.823 56.680 56.048 -0.317 0.000 1.283 89 H CB 0.325 29.889 29.762 -0.331 0.000 1.421 89 H HN -0.742 7.206 8.280 -0.553 0.000 0.554 90 A N -1.912 120.568 122.820 -0.566 0.000 2.302 90 A HA 0.021 4.006 4.320 -0.557 0.000 0.219 90 A C -1.075 176.329 177.584 -0.300 0.000 1.243 90 A CA -0.164 51.484 52.037 -0.649 0.000 0.856 90 A CB 0.135 18.304 19.000 -1.385 0.000 0.893 90 A HN -0.289 7.484 8.150 -0.629 0.000 0.491 91 E N -4.546 115.537 120.200 -0.196 0.000 3.170 91 E HA -0.432 3.868 4.350 -0.084 0.000 0.284 91 E C -1.197 175.372 176.600 -0.053 0.000 0.967 91 E CA 1.046 57.386 56.400 -0.100 0.000 0.919 91 E CB -1.123 28.531 29.700 -0.078 0.000 1.469 91 E HN -0.343 7.793 8.360 -0.210 0.099 0.444 92 E N -2.163 118.010 120.200 -0.045 0.000 2.338 92 E HA -0.017 4.374 4.350 0.068 0.000 0.272 92 E C -0.527 176.093 176.600 0.034 0.000 1.029 92 E CA -0.321 56.109 56.400 0.051 0.000 0.872 92 E CB 0.871 30.675 29.700 0.174 0.000 1.015 92 E HN -0.524 7.715 8.360 -0.112 0.054 0.417 93 K N 3.085 123.511 120.400 0.044 0.000 2.206 93 K HA 0.132 4.462 4.320 0.016 0.000 0.264 93 K C -1.249 175.375 176.600 0.040 0.000 0.967 93 K CA -0.948 55.357 56.287 0.030 0.000 0.844 93 K CB 0.323 32.837 32.500 0.022 0.000 1.099 93 K HN 0.135 8.420 8.250 0.059 0.000 0.441 94 V N -0.213 119.721 119.914 0.034 0.000 2.925 94 V HA 0.306 4.448 4.120 0.037 0.000 0.311 94 V C -0.601 175.515 176.094 0.036 0.000 1.104 94 V CA -1.566 60.756 62.300 0.038 0.000 0.954 94 V CB 2.853 34.702 31.823 0.043 0.000 1.022 94 V HN 0.178 8.383 8.190 0.025 0.000 0.427 95 K N 1.527 121.947 120.400 0.033 0.000 2.044 95 K HA -0.063 4.275 4.320 0.029 0.000 0.204 95 K C -0.327 176.295 176.600 0.037 0.000 1.045 95 K CA 2.229 58.534 56.287 0.030 0.000 0.951 95 K CB 0.388 32.901 32.500 0.022 0.000 0.738 95 K HN 0.553 8.821 8.250 0.030 0.000 0.443 96 D N -6.689 113.733 120.400 0.037 0.000 2.687 96 D HA 0.373 5.220 4.640 0.042 -0.182 0.264 96 D C 1.071 177.410 176.300 0.066 0.000 1.091 96 D CA -1.461 52.562 54.000 0.038 0.000 1.123 96 D CB 2.082 42.888 40.800 0.010 0.000 1.407 96 D HN -0.643 7.747 8.370 0.033 0.000 0.591 97 T N -0.430 114.164 114.554 0.066 0.000 2.821 97 T HA -0.338 4.112 4.350 0.166 0.000 0.267 97 T C 1.579 176.302 174.700 0.039 0.000 1.046 97 T CA 4.598 66.756 62.100 0.096 0.000 1.139 97 T CB -0.114 68.797 68.868 0.072 0.000 0.871 97 T HN -0.039 8.213 8.240 0.020 0.000 0.454 98 E N 1.786 121.999 120.200 0.022 0.000 2.058 98 E HA -0.333 4.027 4.350 0.016 0.000 0.194 98 E C 2.438 179.047 176.600 0.014 0.000 0.997 98 E CA 3.062 59.472 56.400 0.016 0.000 0.801 98 E CB -0.420 29.289 29.700 0.015 0.000 0.746 98 E HN 0.106 8.523 8.360 0.016 -0.048 0.450 99 G N -2.342 106.470 108.800 0.019 0.000 2.442 99 G HA2 -0.305 3.663 3.960 0.013 0.000 0.219 99 G HA3 -0.305 3.669 3.960 0.023 0.000 0.219 99 G C 0.732 175.642 174.900 0.017 0.000 1.141 99 G CA 1.980 47.091 45.100 0.018 0.000 0.763 99 G HN 0.395 9.112 8.290 0.023 -0.413 0.554 100 A N 1.855 124.687 122.820 0.021 0.000 1.930 100 A HA -0.213 4.134 4.320 0.044 0.000 0.217 100 A C 1.870 179.440 177.584 -0.023 0.000 1.175 100 A CA 2.454 54.501 52.037 0.017 0.000 0.627 100 A CB -0.635 18.371 19.000 0.009 0.000 0.815 100 A HN -0.587 7.483 8.150 0.028 0.097 0.443 101 K N -1.315 119.059 120.400 -0.043 0.000 2.147 101 K HA -0.298 3.933 4.320 -0.147 0.000 0.205 101 K C 2.537 179.111 176.600 -0.043 0.000 1.049 101 K CA 3.095 59.338 56.287 -0.073 0.000 0.936 101 K CB -0.153 32.325 32.500 -0.036 0.000 0.722 101 K HN -0.340 7.791 8.250 -0.022 0.106 0.446 102 Q N -0.046 119.738 119.800 -0.026 0.000 2.008 102 Q HA -0.220 4.102 4.340 -0.030 0.000 0.196 102 Q C 2.156 178.113 176.000 -0.071 0.000 0.973 102 Q CA 3.360 59.142 55.803 -0.035 0.000 0.826 102 Q CB -0.016 28.709 28.738 -0.021 0.000 0.894 102 Q HN -0.625 7.512 8.270 -0.015 0.123 0.439 103 I N -0.217 120.323 120.570 -0.050 0.000 2.118 103 I HA -0.567 3.511 4.170 -0.155 0.000 0.241 103 I C 2.224 178.278 176.117 -0.105 0.000 1.070 103 I CA 4.148 65.408 61.300 -0.067 0.000 1.327 103 I CB -0.106 37.944 38.000 0.083 0.000 1.034 103 I HN -0.405 7.794 8.210 -0.018 0.000 0.405 104 V N -1.209 118.662 119.914 -0.072 0.000 2.255 104 V HA -0.602 3.284 4.120 -0.390 0.000 0.247 104 V C 1.663 177.621 176.094 -0.228 0.000 1.051 104 V CA 5.024 67.178 62.300 -0.244 0.000 1.018 104 V CB -0.226 31.432 31.823 -0.275 0.000 0.641 104 V HN -0.225 7.943 8.190 -0.037 0.000 0.445 105 R N -0.885 119.530 120.500 -0.141 0.000 2.094 105 R HA -0.470 3.827 4.340 -0.071 0.000 0.239 105 R C 2.119 178.350 176.300 -0.114 0.000 1.137 105 R CA 3.602 59.648 56.100 -0.090 0.000 0.943 105 R CB -0.325 29.954 30.300 -0.035 0.000 0.850 105 R HN -0.665 7.537 8.270 -0.115 0.000 0.433 106 R N -3.391 117.012 120.500 -0.163 0.000 2.139 106 R HA -0.283 3.982 4.340 -0.124 0.000 0.243 106 R C 2.822 178.998 176.300 -0.206 0.000 1.145 106 R CA 2.604 58.586 56.100 -0.197 0.000 0.976 106 R CB -0.686 29.453 30.300 -0.268 0.000 0.866 106 R HN 0.125 8.298 8.270 -0.163 0.000 0.449 107 H N -2.082 116.912 119.070 -0.127 0.000 2.482 107 H HA -0.040 4.479 4.556 -0.061 0.000 0.286 107 H C 2.057 177.296 175.328 -0.148 0.000 1.017 107 H CA 2.445 58.408 56.048 -0.142 0.000 1.322 107 H CB 0.101 29.696 29.762 -0.279 0.000 1.426 107 H HN -0.649 7.335 8.280 -0.254 0.144 0.546 108 L N -1.243 119.941 121.223 -0.065 0.000 2.084 108 L HA -0.198 4.106 4.340 -0.060 0.000 0.202 108 L C 1.586 178.439 176.870 -0.028 0.000 1.074 108 L CA 2.526 57.328 54.840 -0.063 0.000 0.757 108 L CB -0.005 42.004 42.059 -0.084 0.000 0.918 108 L HN -0.399 7.648 8.230 -0.102 0.122 0.444 109 V N -1.255 118.640 119.914 -0.032 0.000 2.546 109 V HA -0.590 3.519 4.120 -0.017 0.000 0.254 109 V C 1.106 177.194 176.094 -0.011 0.000 1.076 109 V CA 4.152 66.439 62.300 -0.022 0.000 1.087 109 V CB -0.519 31.287 31.823 -0.027 0.000 0.674 109 V HN 0.296 8.458 8.190 -0.047 0.000 0.470 110 A N -2.796 120.022 122.820 -0.005 0.000 1.969 110 A HA -0.243 4.081 4.320 0.006 0.000 0.218 110 A C 1.520 179.116 177.584 0.020 0.000 1.169 110 A CA 2.515 54.560 52.037 0.013 0.000 0.635 110 A CB -0.738 18.284 19.000 0.037 0.000 0.810 110 A HN -0.462 7.649 8.150 -0.011 0.032 0.445 111 E N -2.383 117.828 120.200 0.019 0.000 2.190 111 E HA -0.033 4.332 4.350 0.024 0.000 0.191 111 E C 1.598 178.204 176.600 0.010 0.000 0.978 111 E CA 2.085 58.496 56.400 0.019 0.000 0.839 111 E CB 0.852 30.566 29.700 0.022 0.000 0.787 111 E HN -0.289 7.939 8.360 0.014 0.141 0.473 112 T N 1.253 115.809 114.554 0.003 0.000 3.273 112 T HA 0.078 4.429 4.350 0.001 0.000 0.254 112 T C -0.298 174.401 174.700 -0.002 0.000 1.002 112 T CA 0.622 62.721 62.100 -0.001 0.000 0.913 112 T CB -0.720 68.144 68.868 -0.006 0.000 1.056 112 T HN -0.145 8.018 8.240 -0.000 0.077 0.576 113 G N 0.380 109.181 108.800 0.001 0.000 4.658 113 G HA2 0.314 4.272 3.960 -0.002 0.000 0.279 113 G HA3 0.314 4.355 3.960 -0.002 -0.083 0.279 113 G C -0.735 174.166 174.900 0.002 0.000 0.997 113 G CA 0.334 45.433 45.100 -0.001 0.000 0.765 113 G HN -0.514 7.676 8.290 0.004 0.102 0.442 114 T N -2.126 112.431 114.554 0.005 0.000 3.393 114 T HA 0.198 4.551 4.350 0.005 0.000 0.298 114 T C -0.583 174.121 174.700 0.006 0.000 1.004 114 T CA -0.358 61.745 62.100 0.006 0.000 0.956 114 T CB -0.008 68.866 68.868 0.010 0.000 1.182 114 T HN -0.275 7.968 8.240 0.005 0.000 0.497 115 A N 1.228 124.050 122.820 0.004 0.000 1.949 115 A HA 0.296 4.619 4.320 0.004 0.000 0.200 115 A C -0.628 176.957 177.584 0.002 0.000 1.832 115 A CA 0.527 52.566 52.037 0.003 0.000 1.004 115 A CB 0.696 19.698 19.000 0.003 0.000 1.102 115 A HN -0.245 7.906 8.150 0.003 0.000 0.595 116 E N -2.278 117.922 120.200 0.000 0.000 3.733 116 E HA 0.033 4.382 4.350 -0.000 0.000 0.172 116 E C -1.801 174.798 176.600 -0.002 0.000 1.032 116 E CA 0.169 56.568 56.400 -0.001 0.000 1.532 116 E CB 0.721 30.421 29.700 -0.001 0.000 1.149 116 E HN -0.048 8.312 8.360 0.000 0.000 0.373 117 K N 0.120 120.519 120.400 -0.003 0.000 3.123 117 K HA 0.192 4.509 4.320 -0.005 0.000 0.209 117 K C -0.974 175.624 176.600 -0.005 0.000 1.132 117 K CA -0.535 55.749 56.287 -0.004 0.000 0.992 117 K CB 0.500 32.996 32.500 -0.005 0.000 0.773 117 K HN -0.159 8.090 8.250 -0.002 0.000 0.458 118 M N 1.801 121.399 119.600 -0.003 0.000 2.250 118 M HA 0.007 4.485 4.480 -0.003 0.000 0.325 118 M C -1.329 174.969 176.300 -0.005 0.000 1.084 118 M CA -1.576 53.722 55.300 -0.003 0.000 1.161 118 M CB -0.945 31.654 32.600 -0.002 0.000 1.481 118 M HN -0.467 7.821 8.290 -0.003 0.000 0.449 119 P HA 0.198 4.614 4.420 -0.006 0.000 0.272 119 P C -1.550 175.747 177.300 -0.004 0.000 1.240 119 P CA -0.378 62.718 63.100 -0.005 0.000 0.791 119 P CB 0.526 32.223 31.700 -0.005 0.000 0.978 120 S N -0.152 115.545 115.700 -0.005 0.000 2.758 120 S HA 0.247 4.715 4.470 -0.004 0.000 0.292 120 S C -0.696 173.902 174.600 -0.004 0.000 1.131 120 S CA -0.542 57.656 58.200 -0.004 0.000 0.997 120 S CB 0.598 63.795 63.200 -0.005 0.000 1.111 120 S HN -0.177 8.130 8.310 -0.005 0.000 0.552 121 T N 3.637 118.189 114.554 -0.003 0.000 2.946 121 T HA -0.071 4.278 4.350 -0.002 0.000 0.311 121 T C 0.130 174.829 174.700 -0.003 0.000 1.063 121 T CA 0.327 62.425 62.100 -0.003 0.000 1.139 121 T CB 0.388 69.255 68.868 -0.002 0.000 0.994 121 T HN -0.089 8.149 8.240 -0.003 0.000 0.547 122 S N 3.655 119.354 115.700 -0.002 0.000 2.745 122 S HA 0.413 4.882 4.470 -0.003 0.000 0.292 122 S C -0.787 173.812 174.600 -0.002 0.000 1.133 122 S CA -0.872 57.326 58.200 -0.002 0.000 0.998 122 S CB 1.420 64.619 63.200 -0.002 0.000 1.087 122 S HN -0.012 8.297 8.310 -0.002 0.000 0.551 123 R N 0.117 120.616 120.500 -0.001 0.000 2.686 123 R HA 0.478 4.818 4.340 -0.001 0.000 0.286 123 R C -2.288 174.011 176.300 -0.000 0.000 0.969 123 R CA -1.861 54.238 56.100 -0.001 0.000 0.898 123 R CB -0.414 29.885 30.300 -0.002 0.000 1.183 123 R HN 0.125 8.394 8.270 -0.001 0.000 0.456 124 P HA 0.064 4.485 4.420 0.001 0.000 0.272 124 P C -0.791 176.510 177.300 0.000 0.000 1.230 124 P CA -0.508 62.592 63.100 0.001 0.000 0.788 124 P CB 0.484 32.184 31.700 0.000 0.000 0.949 125 T N 0.409 114.963 114.554 0.001 0.000 2.795 125 T HA -0.102 4.248 4.350 0.001 0.000 0.314 125 T C 0.133 174.833 174.700 0.000 0.000 1.069 125 T CA -0.128 61.972 62.100 0.001 0.000 1.071 125 T CB 0.311 69.180 68.868 0.002 0.000 0.988 125 T HN -0.144 8.098 8.240 0.002 0.000 0.543 126 A N 2.216 125.035 122.820 -0.001 0.000 2.304 126 A HA 0.192 4.511 4.320 -0.001 0.000 0.271 126 A C -0.877 176.706 177.584 -0.001 0.000 1.091 126 A CA -1.638 50.399 52.037 -0.001 0.000 0.812 126 A CB -0.222 18.777 19.000 -0.002 0.000 1.056 126 A HN 0.129 8.279 8.150 -0.001 0.000 0.489 127 P HA -0.052 4.368 4.420 -0.001 0.000 0.219 127 P C -0.268 177.030 177.300 -0.002 0.000 1.150 127 P CA 0.281 63.380 63.100 -0.001 0.000 0.814 127 P CB 0.475 32.174 31.700 -0.001 0.000 0.787 128 S N -1.227 114.472 115.700 -0.002 0.000 2.658 128 S HA -0.128 4.340 4.470 -0.003 0.000 0.249 128 S C -0.065 174.533 174.600 -0.004 0.000 1.363 128 S CA -0.466 57.733 58.200 -0.003 0.000 0.964 128 S CB 0.904 64.102 63.200 -0.003 0.000 0.973 128 S HN -0.559 7.726 8.310 -0.002 0.023 0.588 129 S N 0.788 116.485 115.700 -0.005 0.000 2.405 129 S HA 0.061 4.528 4.470 -0.005 0.000 0.291 129 S C -0.708 173.888 174.600 -0.007 0.000 1.137 129 S CA 1.024 59.221 58.200 -0.006 0.000 1.061 129 S CB -0.284 62.912 63.200 -0.007 0.000 1.001 129 S HN 0.147 8.455 8.310 -0.005 0.000 0.507 130 E N 6.747 126.943 120.200 -0.007 0.000 4.052 130 E HA 0.057 4.401 4.350 -0.009 0.000 0.219 130 E C -1.556 175.038 176.600 -0.009 0.000 1.166 130 E CA 0.211 56.607 56.400 -0.007 0.000 1.338 130 E CB 0.579 30.276 29.700 -0.005 0.000 1.212 130 E HN 0.218 8.575 8.360 -0.006 0.000 0.432 131 K N 1.416 121.808 120.400 -0.013 0.000 2.562 131 K HA 0.304 4.614 4.320 -0.016 0.000 0.206 131 K C -0.815 175.769 176.600 -0.028 0.000 1.033 131 K CA -0.321 55.956 56.287 -0.018 0.000 1.029 131 K CB -0.342 32.148 32.500 -0.016 0.000 1.393 131 K HN -0.125 8.117 8.250 -0.013 0.000 0.539 132 G N 3.119 111.901 108.800 -0.031 0.000 2.575 132 G HA2 0.216 4.146 3.960 -0.050 0.000 0.279 132 G HA3 0.216 4.156 3.960 -0.032 0.000 0.279 132 G C -0.973 173.900 174.900 -0.046 0.000 1.460 132 G CA 0.718 45.794 45.100 -0.040 0.000 1.214 132 G HN 0.055 8.330 8.290 -0.025 0.000 0.582 133 G N 1.273 110.030 108.800 -0.072 0.000 2.387 133 G HA2 -0.117 3.807 3.960 -0.061 0.000 0.309 133 G HA3 -0.117 3.810 3.960 -0.055 0.000 0.309 133 G C -1.759 173.053 174.900 -0.147 0.000 1.641 133 G CA 0.134 45.188 45.100 -0.077 0.000 0.904 133 G HN -0.206 8.029 8.290 -0.091 0.000 0.661 134 N N 0.436 119.053 118.700 -0.138 0.000 2.489 134 N HA 0.202 4.706 4.740 -0.394 0.000 0.284 134 N C -0.447 174.982 175.510 -0.134 0.000 1.158 134 N CA -0.615 52.303 53.050 -0.220 0.000 0.965 134 N CB 0.725 39.135 38.487 -0.128 0.000 1.195 134 N HN -0.065 8.264 8.380 -0.086 0.000 0.506 135 Y N 0.000 120.298 120.300 -0.003 0.000 2.660 135 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 135 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 135 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 135 Y HN 0.000 7.989 8.280 -0.485 0.000 0.758