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 2k0f_1_A DATA FIRST_RESID 1 DATA SEQUENCE TEEQIAEFKE AFSLFDKDGD GTITTKELGT VMRSLGQNPT EAELQDMINE DATA SEQUENCE VDADGNGTID FPEFLTMMAR KMKDTDSEEE IREAFRVFDK DGNGYISAAE DATA SEQUENCE LRHVMTNLGE KLTDEEVDEM IREADIDGDG QVNYEEFVQM MT 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 T HA 0.000 4.381 4.350 0.051 0.000 0.228 1 T C 0.000 174.743 174.700 0.072 0.000 1.109 1 T CA 0.000 62.133 62.100 0.054 0.000 1.349 1 T CB 0.000 68.891 68.868 0.037 0.000 0.612 2 E N 0.493 120.729 120.200 0.060 0.000 2.265 2 E HA -0.239 4.164 4.350 0.089 0.000 0.196 2 E C 1.735 178.374 176.600 0.064 0.000 0.996 2 E CA 2.763 59.203 56.400 0.067 0.000 0.832 2 E CB -0.029 29.699 29.700 0.047 0.000 0.756 2 E HN 0.232 8.621 8.360 0.047 0.000 0.491 3 E N -1.405 118.822 120.200 0.045 0.000 2.107 3 E HA -0.240 4.119 4.350 0.015 0.000 0.191 3 E C 2.543 179.151 176.600 0.013 0.000 0.982 3 E CA 2.762 59.175 56.400 0.022 0.000 0.809 3 E CB -0.484 29.220 29.700 0.006 0.000 0.756 3 E HN 0.417 8.762 8.360 0.042 0.041 0.459 4 Q N -0.695 119.131 119.800 0.043 0.000 2.083 4 Q HA -0.206 4.073 4.340 -0.102 0.000 0.198 4 Q C 2.522 178.633 176.000 0.184 0.000 0.969 4 Q CA 2.793 58.629 55.803 0.055 0.000 0.838 4 Q CB -0.483 28.348 28.738 0.156 0.000 0.900 4 Q HN -0.593 7.697 8.270 0.061 0.017 0.436 5 I N -0.373 120.335 120.570 0.230 0.000 2.151 5 I HA -0.505 3.945 4.170 0.466 0.000 0.243 5 I C 1.909 178.179 176.117 0.254 0.000 1.080 5 I CA 2.105 63.589 61.300 0.307 0.000 1.339 5 I CB -1.580 36.563 38.000 0.238 0.000 1.039 5 I HN -0.479 7.786 8.210 0.179 0.053 0.409 6 A N -1.121 121.773 122.820 0.124 0.000 1.908 6 A HA -0.431 3.927 4.320 0.062 0.000 0.218 6 A C 1.503 179.123 177.584 0.060 0.000 1.181 6 A CA 3.589 55.669 52.037 0.072 0.000 0.627 6 A CB -0.913 18.104 19.000 0.028 0.000 0.818 6 A HN 0.408 8.512 8.150 0.101 0.106 0.445 7 E N -1.432 118.762 120.200 -0.011 0.000 2.285 7 E HA -0.205 4.097 4.350 -0.080 0.000 0.194 7 E C 2.567 179.070 176.600 -0.161 0.000 0.997 7 E CA 2.319 58.640 56.400 -0.132 0.000 0.845 7 E CB 0.050 29.601 29.700 -0.249 0.000 0.782 7 E HN -0.572 7.696 8.360 -0.025 0.077 0.491 8 F N -1.058 119.049 119.950 0.262 0.000 2.473 8 F HA -0.042 4.752 4.527 0.444 0.000 0.294 8 F C 1.913 178.061 175.800 0.580 0.000 1.103 8 F CA 2.506 60.768 58.000 0.437 0.000 1.442 8 F CB 0.127 39.390 39.000 0.439 0.000 1.097 8 F HN -0.094 8.256 8.300 0.118 0.021 0.547 9 K N 0.486 121.186 120.400 0.500 0.000 2.062 9 K HA -0.311 4.099 4.320 0.151 0.000 0.205 9 K C 2.198 178.917 176.600 0.197 0.000 1.051 9 K CA 3.952 60.369 56.287 0.216 0.000 0.941 9 K CB -0.247 32.235 32.500 -0.030 0.000 0.719 9 K HN 0.096 8.604 8.250 0.430 0.000 0.440 10 E N -1.106 119.184 120.200 0.150 0.000 2.077 10 E HA -0.274 4.116 4.350 0.066 0.000 0.193 10 E C 2.255 178.926 176.600 0.118 0.000 0.989 10 E CA 2.652 59.109 56.400 0.094 0.000 0.800 10 E CB -0.444 29.279 29.700 0.039 0.000 0.746 10 E HN 0.094 8.529 8.360 0.124 0.000 0.452 11 A N -1.110 121.836 122.820 0.211 0.000 1.908 11 A HA -0.233 4.136 4.320 0.082 0.000 0.218 11 A C 2.135 179.820 177.584 0.168 0.000 1.181 11 A CA 2.826 55.010 52.037 0.246 0.000 0.627 11 A CB -0.756 18.543 19.000 0.497 0.000 0.818 11 A HN -0.449 7.841 8.150 0.234 0.000 0.445 12 F N -0.975 119.061 119.950 0.144 0.000 2.102 12 F HA -0.365 4.018 4.527 -0.241 0.000 0.298 12 F C 1.498 177.297 175.800 -0.002 0.000 1.105 12 F CA 2.967 60.953 58.000 -0.023 0.000 1.239 12 F CB 0.417 39.481 39.000 0.106 0.000 0.991 12 F HN -0.488 7.967 8.300 0.568 0.185 0.474 13 S N -1.815 114.033 115.700 0.247 0.000 2.507 13 S HA -0.270 4.312 4.470 0.187 0.000 0.235 13 S C 0.699 175.304 174.600 0.007 0.000 0.988 13 S CA 2.502 60.780 58.200 0.131 0.000 0.944 13 S CB 0.021 63.270 63.200 0.082 0.000 0.762 13 S HN 0.203 8.565 8.310 0.265 0.106 0.526 14 L N -0.135 121.039 121.223 -0.082 0.000 2.095 14 L HA -0.148 4.111 4.340 -0.135 0.000 0.204 14 L C 0.688 177.384 176.870 -0.290 0.000 1.080 14 L CA 2.061 56.777 54.840 -0.207 0.000 0.759 14 L CB 0.176 42.076 42.059 -0.266 0.000 0.914 14 L HN -0.715 7.323 8.230 -0.062 0.154 0.439 15 F N -3.191 116.627 119.950 -0.221 0.000 2.031 15 F HA -0.335 4.071 4.527 -0.202 0.000 0.295 15 F C 0.915 176.589 175.800 -0.211 0.000 1.133 15 F CA 2.284 60.118 58.000 -0.277 0.000 1.188 15 F CB -0.219 38.478 39.000 -0.505 0.000 0.974 15 F HN -1.035 6.990 8.300 -0.314 0.087 0.473 16 D N -1.986 118.404 120.400 -0.017 0.000 2.356 16 D HA -0.135 4.503 4.640 -0.002 0.000 0.272 16 D C 0.764 177.089 176.300 0.042 0.000 1.337 16 D CA 0.764 54.781 54.000 0.027 0.000 0.970 16 D CB -0.204 40.704 40.800 0.180 0.000 1.092 16 D HN -0.187 8.133 8.370 -0.084 0.000 0.516 17 K N 5.252 125.669 120.400 0.028 0.000 1.980 17 K HA -0.120 4.207 4.320 0.012 0.000 0.208 17 K C 0.259 176.875 176.600 0.026 0.000 1.043 17 K CA 1.156 57.454 56.287 0.019 0.000 0.938 17 K CB 0.363 32.870 32.500 0.012 0.000 0.724 17 K HN -0.340 8.014 8.250 0.022 -0.091 0.438 18 D N -1.472 118.946 120.400 0.031 0.000 2.280 18 D HA 0.088 4.743 4.640 0.026 0.000 0.243 18 D C -0.056 176.273 176.300 0.048 0.000 1.129 18 D CA -0.523 53.496 54.000 0.032 0.000 0.848 18 D CB -0.096 40.719 40.800 0.025 0.000 1.107 18 D HN -0.196 8.522 8.370 0.031 -0.330 0.471 19 G N 0.781 109.606 108.800 0.042 0.000 3.343 19 G HA2 -0.062 4.093 3.960 0.082 0.000 0.264 19 G HA3 -0.062 3.917 3.960 0.032 0.000 0.264 19 G C -0.769 174.153 174.900 0.036 0.000 0.884 19 G CA -0.002 45.127 45.100 0.049 0.000 1.916 19 G HN 0.440 8.747 8.290 0.029 0.000 0.618 20 D N 2.250 122.681 120.400 0.051 0.000 2.355 20 D HA -0.020 4.629 4.640 0.015 0.000 0.206 20 D C 1.330 177.651 176.300 0.036 0.000 1.010 20 D CA -0.817 53.204 54.000 0.036 0.000 0.875 20 D CB 0.604 41.427 40.800 0.038 0.000 0.966 20 D HN -0.312 8.057 8.370 0.072 0.044 0.512 21 G N 0.607 109.459 108.800 0.086 0.000 2.175 21 G HA2 -0.272 3.656 3.960 -0.054 0.000 0.182 21 G HA3 -0.272 3.646 3.960 -0.070 0.000 0.182 21 G C -1.675 173.346 174.900 0.202 0.000 1.003 21 G CA -0.026 45.089 45.100 0.025 0.000 0.666 21 G HN 0.133 8.789 8.290 0.148 -0.277 0.506 22 T N -1.262 113.452 114.554 0.267 0.000 2.890 22 T HA 0.505 5.197 4.350 0.313 -0.154 0.295 22 T C -1.063 173.741 174.700 0.174 0.000 0.993 22 T CA -1.545 60.692 62.100 0.228 0.000 0.979 22 T CB 1.782 70.720 68.868 0.117 0.000 0.967 22 T HN -0.747 7.810 8.240 0.203 -0.194 0.441 23 I N 7.443 128.067 120.570 0.090 0.000 2.304 23 I HA 0.119 4.506 4.170 -0.032 -0.236 0.291 23 I C -0.389 175.696 176.117 -0.053 0.000 1.018 23 I CA -0.407 60.852 61.300 -0.068 0.000 1.260 23 I CB 0.218 38.028 38.000 -0.317 0.000 1.390 23 I HN 0.922 9.213 8.210 0.136 0.000 0.475 24 T N 3.932 118.471 114.554 -0.026 0.000 2.849 24 T HA 0.352 4.692 4.350 -0.017 0.000 0.284 24 T C 1.991 176.671 174.700 -0.034 0.000 1.004 24 T CA -1.533 60.555 62.100 -0.020 0.000 1.021 24 T CB 1.842 70.709 68.868 -0.002 0.000 1.013 24 T HN 0.236 8.782 8.240 -0.007 -0.311 0.527 25 T N -0.703 113.837 114.554 -0.025 0.000 2.803 25 T HA -0.416 3.915 4.350 -0.031 0.000 0.269 25 T C 1.780 176.472 174.700 -0.014 0.000 1.052 25 T CA 4.264 66.350 62.100 -0.023 0.000 1.136 25 T CB -0.637 68.222 68.868 -0.015 0.000 0.864 25 T HN 0.737 8.965 8.240 -0.018 0.000 0.467 26 K N 0.303 120.699 120.400 -0.008 0.000 2.032 26 K HA -0.305 4.014 4.320 -0.002 0.000 0.209 26 K C 2.356 178.956 176.600 0.000 0.000 1.048 26 K CA 3.623 59.909 56.287 -0.002 0.000 0.927 26 K CB -0.530 31.970 32.500 0.001 0.000 0.712 26 K HN 0.201 8.433 8.250 -0.007 0.014 0.441 27 E N -0.504 119.695 120.200 -0.002 0.000 2.047 27 E HA -0.294 4.061 4.350 0.009 0.000 0.191 27 E C 2.463 179.074 176.600 0.018 0.000 0.987 27 E CA 2.714 59.117 56.400 0.006 0.000 0.799 27 E CB -0.152 29.548 29.700 0.001 0.000 0.752 27 E HN -0.789 7.567 8.360 -0.007 0.000 0.449 28 L N -0.381 120.844 121.223 0.003 0.000 2.013 28 L HA -0.416 3.963 4.340 0.066 0.000 0.212 28 L C 1.922 178.807 176.870 0.026 0.000 1.073 28 L CA 3.481 58.329 54.840 0.014 0.000 0.753 28 L CB -0.260 41.769 42.059 -0.050 0.000 0.890 28 L HN -0.261 7.955 8.230 -0.023 0.000 0.432 29 G N -3.681 105.125 108.800 0.009 0.000 2.446 29 G HA2 -0.435 3.531 3.960 0.011 0.000 0.217 29 G HA3 -0.435 3.527 3.960 0.004 0.000 0.217 29 G C 0.927 175.834 174.900 0.011 0.000 1.168 29 G CA 2.438 47.543 45.100 0.009 0.000 0.771 29 G HN 0.307 8.491 8.290 -0.000 0.106 0.551 30 T N 5.560 120.119 114.554 0.010 0.000 2.699 30 T HA -0.532 3.820 4.350 0.003 0.000 0.268 30 T C 1.781 176.485 174.700 0.007 0.000 1.036 30 T CA 5.327 67.431 62.100 0.007 0.000 1.147 30 T CB -0.215 68.657 68.868 0.006 0.000 0.862 30 T HN -0.316 7.929 8.240 0.008 0.000 0.446 31 V N 2.724 122.650 119.914 0.020 0.000 2.220 31 V HA -0.624 3.493 4.120 -0.007 0.000 0.246 31 V C 1.978 178.077 176.094 0.009 0.000 1.049 31 V CA 4.420 66.731 62.300 0.018 0.000 1.003 31 V CB -0.121 31.741 31.823 0.065 0.000 0.634 31 V HN -0.192 7.998 8.190 0.033 0.020 0.444 32 M N -2.718 116.895 119.600 0.023 0.000 2.088 32 M HA -0.438 4.047 4.480 0.008 0.000 0.256 32 M C 2.211 178.510 176.300 -0.001 0.000 1.071 32 M CA 1.864 57.171 55.300 0.012 0.000 1.097 32 M CB -1.769 30.840 32.600 0.016 0.000 1.315 32 M HN -0.420 7.894 8.290 0.041 0.000 0.406 33 R N -1.561 118.939 120.500 -0.001 0.000 2.117 33 R HA -0.381 3.956 4.340 -0.006 0.000 0.243 33 R C 2.470 178.764 176.300 -0.010 0.000 1.143 33 R CA 3.120 59.217 56.100 -0.005 0.000 0.968 33 R CB -0.137 30.161 30.300 -0.003 0.000 0.863 33 R HN 0.237 8.509 8.270 0.003 0.000 0.444 34 S N -1.900 113.793 115.700 -0.011 0.000 2.383 34 S HA -0.189 4.273 4.470 -0.013 0.000 0.227 34 S C 1.358 175.945 174.600 -0.022 0.000 1.026 34 S CA 2.691 60.882 58.200 -0.016 0.000 0.981 34 S CB 0.022 63.210 63.200 -0.019 0.000 0.818 34 S HN -0.571 7.608 8.310 -0.009 0.126 0.472 35 L N -2.273 118.933 121.223 -0.027 0.000 2.005 35 L HA -0.329 3.986 4.340 -0.042 0.000 0.207 35 L C 0.686 177.536 176.870 -0.033 0.000 1.072 35 L CA 2.424 57.242 54.840 -0.037 0.000 0.744 35 L CB 0.573 42.605 42.059 -0.045 0.000 0.895 35 L HN -0.501 7.565 8.230 -0.022 0.150 0.433 36 G N -6.005 102.780 108.800 -0.025 0.000 4.169 36 G HA2 -0.011 3.934 3.960 -0.026 0.000 0.120 36 G HA3 -0.011 3.934 3.960 -0.026 0.000 0.120 36 G C -1.559 173.332 174.900 -0.016 0.000 1.133 36 G CA 0.340 45.426 45.100 -0.023 0.000 1.098 36 G HN -0.412 7.866 8.290 -0.020 0.000 0.379 37 Q N 0.633 120.425 119.800 -0.013 0.000 2.299 37 Q HA 0.043 4.379 4.340 -0.008 0.000 0.246 37 Q C -1.796 174.201 176.000 -0.004 0.000 0.935 37 Q CA -0.222 55.576 55.803 -0.008 0.000 0.887 37 Q CB 0.842 29.577 28.738 -0.005 0.000 1.223 37 Q HN 0.003 8.265 8.270 -0.014 0.000 0.439 38 N N 1.747 120.445 118.700 -0.003 0.000 2.573 38 N HA 0.242 4.982 4.740 0.000 0.000 0.262 38 N C -1.823 173.687 175.510 0.000 0.000 1.029 38 N CA -2.592 50.457 53.050 -0.001 0.000 0.882 38 N CB 0.897 39.382 38.487 -0.003 0.000 1.204 38 N HN 0.099 8.477 8.380 -0.003 0.000 0.519 39 P HA 0.106 4.527 4.420 0.001 0.000 0.272 39 P C -0.530 176.770 177.300 0.001 0.000 1.254 39 P CA -0.209 62.892 63.100 0.002 0.000 0.795 39 P CB 0.971 32.673 31.700 0.003 0.000 1.022 40 T N -2.243 112.311 114.554 0.000 0.000 2.862 40 T HA 0.209 4.559 4.350 -0.001 0.000 0.276 40 T C 1.502 176.201 174.700 -0.002 0.000 0.974 40 T CA -1.992 60.108 62.100 -0.001 0.000 0.966 40 T CB 2.451 71.319 68.868 -0.001 0.000 1.072 40 T HN 0.196 8.787 8.240 0.000 -0.350 0.538 41 E N 0.481 120.680 120.200 -0.002 0.000 2.097 41 E HA -0.406 3.941 4.350 -0.004 0.000 0.196 41 E C 2.237 178.835 176.600 -0.004 0.000 1.000 41 E CA 4.252 60.650 56.400 -0.003 0.000 0.804 41 E CB -0.655 29.043 29.700 -0.003 0.000 0.740 41 E HN 0.556 8.915 8.360 -0.002 0.000 0.454 42 A N -1.929 120.890 122.820 -0.003 0.000 1.940 42 A HA -0.183 4.308 4.320 -0.003 -0.172 0.219 42 A C 2.053 179.635 177.584 -0.004 0.000 1.176 42 A CA 2.546 54.581 52.037 -0.003 0.000 0.631 42 A CB -0.412 18.587 19.000 -0.002 0.000 0.814 42 A HN 0.090 8.239 8.150 -0.002 0.000 0.446 43 E N -2.734 117.464 120.200 -0.003 0.000 2.299 43 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 43 E C 2.130 178.728 176.600 -0.004 0.000 0.998 43 E CA 1.877 58.275 56.400 -0.002 0.000 0.851 43 E CB -0.002 29.698 29.700 -0.000 0.000 0.795 43 E HN -0.229 8.108 8.360 -0.002 0.021 0.492 44 L N -1.751 119.468 121.223 -0.007 0.000 2.375 44 L HA -0.026 4.306 4.340 -0.012 0.000 0.215 44 L C 1.863 178.722 176.870 -0.019 0.000 1.108 44 L CA 1.480 56.312 54.840 -0.013 0.000 0.830 44 L CB 0.082 42.133 42.059 -0.013 0.000 0.959 44 L HN -0.552 7.570 8.230 -0.006 0.104 0.457 45 Q N 0.627 120.419 119.800 -0.014 0.000 2.123 45 Q HA -0.377 3.953 4.340 -0.017 0.000 0.199 45 Q C 1.802 177.794 176.000 -0.012 0.000 0.966 45 Q CA 3.504 59.299 55.803 -0.013 0.000 0.845 45 Q CB -0.217 28.516 28.738 -0.008 0.000 0.907 45 Q HN 0.029 8.202 8.270 -0.010 0.091 0.439 46 D N -0.248 120.146 120.400 -0.009 0.000 2.123 46 D HA -0.247 4.390 4.640 -0.006 0.000 0.196 46 D C 2.318 178.612 176.300 -0.009 0.000 0.992 46 D CA 3.020 57.015 54.000 -0.007 0.000 0.833 46 D CB -0.247 40.551 40.800 -0.004 0.000 0.954 46 D HN -0.458 7.907 8.370 -0.008 0.000 0.455 47 M N -1.679 117.913 119.600 -0.012 0.000 2.080 47 M HA -0.382 4.091 4.480 -0.012 0.000 0.260 47 M C 2.422 178.705 176.300 -0.028 0.000 1.068 47 M CA 3.568 58.858 55.300 -0.018 0.000 1.109 47 M CB -0.072 32.514 32.600 -0.023 0.000 1.342 47 M HN -0.765 7.517 8.290 -0.013 0.000 0.405 48 I N -1.396 119.154 120.570 -0.033 0.000 2.193 48 I HA -0.511 3.630 4.170 -0.048 0.000 0.240 48 I C 2.241 178.346 176.117 -0.020 0.000 1.084 48 I CA 3.224 64.502 61.300 -0.036 0.000 1.365 48 I CB -0.043 37.934 38.000 -0.037 0.000 1.064 48 I HN -0.610 7.481 8.210 -0.029 0.101 0.410 49 N N -1.935 116.757 118.700 -0.014 0.000 2.515 49 N HA -0.129 4.607 4.740 -0.007 0.000 0.185 49 N C 1.117 176.622 175.510 -0.008 0.000 1.109 49 N CA 2.258 55.303 53.050 -0.009 0.000 0.903 49 N CB -0.140 38.343 38.487 -0.007 0.000 0.969 49 N HN 0.200 8.571 8.380 -0.015 0.000 0.450 50 E N 0.191 120.385 120.200 -0.010 0.000 2.047 50 E HA -0.218 4.127 4.350 -0.008 0.000 0.191 50 E C 1.177 177.770 176.600 -0.011 0.000 0.987 50 E CA 2.258 58.652 56.400 -0.010 0.000 0.799 50 E CB -0.235 29.460 29.700 -0.009 0.000 0.752 50 E HN -0.559 7.739 8.360 -0.012 0.055 0.449 51 V N -3.231 116.676 119.914 -0.012 0.000 2.788 51 V HA -0.158 3.950 4.120 -0.020 0.000 0.251 51 V C 0.571 176.660 176.094 -0.009 0.000 1.068 51 V CA 1.742 64.034 62.300 -0.013 0.000 1.090 51 V CB -0.072 31.747 31.823 -0.008 0.000 0.710 51 V HN -0.615 7.568 8.190 -0.012 0.000 0.467 52 D N -0.390 120.008 120.400 -0.004 0.000 2.450 52 D HA -0.226 4.540 4.640 0.010 -0.120 0.247 52 D C 0.047 176.346 176.300 -0.001 0.000 1.162 52 D CA 1.446 55.447 54.000 0.002 0.000 0.879 52 D CB 0.698 41.500 40.800 0.003 0.000 1.163 52 D HN -0.791 7.551 8.370 -0.005 0.025 0.472 53 A N 7.304 130.124 122.820 0.000 0.000 2.035 53 A HA -0.085 4.230 4.320 -0.009 0.000 0.208 53 A C 0.602 178.185 177.584 -0.002 0.000 1.206 53 A CA 1.236 53.270 52.037 -0.005 0.000 0.773 53 A CB 1.099 20.093 19.000 -0.010 0.000 0.878 53 A HN 0.733 9.332 8.150 0.007 -0.445 0.469 54 D N -0.878 119.525 120.400 0.004 0.000 2.107 54 D HA -0.120 4.522 4.640 0.003 0.000 0.204 54 D C 1.345 177.647 176.300 0.004 0.000 0.978 54 D CA 0.474 54.477 54.000 0.006 0.000 0.852 54 D CB 0.285 41.092 40.800 0.011 0.000 1.008 54 D HN -0.500 8.062 8.370 0.009 -0.186 0.458 55 G N -0.360 108.444 108.800 0.006 0.000 2.468 55 G HA2 -0.305 3.764 3.960 0.003 0.000 0.143 55 G HA3 -0.305 3.656 3.960 0.003 0.000 0.143 55 G C -0.511 174.393 174.900 0.006 0.000 1.065 55 G CA -0.009 45.093 45.100 0.004 0.000 0.776 55 G HN -0.017 8.337 8.290 0.009 -0.059 0.486 56 N N -0.204 118.502 118.700 0.010 0.000 2.317 56 N HA 0.091 4.837 4.740 0.009 0.000 0.199 56 N C 0.948 176.464 175.510 0.011 0.000 1.145 56 N CA -0.783 52.274 53.050 0.012 0.000 0.882 56 N CB 1.166 39.663 38.487 0.017 0.000 1.113 56 N HN -0.177 8.607 8.380 0.011 -0.397 0.486 57 G N 1.647 110.453 108.800 0.010 0.000 2.132 57 G HA2 -0.411 3.550 3.960 0.002 0.000 0.234 57 G HA3 -0.411 3.551 3.960 0.003 0.000 0.234 57 G C -1.570 173.333 174.900 0.006 0.000 0.989 57 G CA 0.504 45.607 45.100 0.005 0.000 0.676 57 G HN 0.292 9.086 8.290 0.010 -0.498 0.522 58 T N -4.197 110.366 114.554 0.017 0.000 2.900 58 T HA 0.445 4.867 4.350 0.000 -0.072 0.295 58 T C -1.498 173.225 174.700 0.038 0.000 1.044 58 T CA -2.898 59.214 62.100 0.020 0.000 0.995 58 T CB 3.417 72.306 68.868 0.035 0.000 1.072 58 T HN -0.471 8.060 8.240 0.022 -0.278 0.473 59 I N 4.286 124.873 120.570 0.029 0.000 2.352 59 I HA 0.192 4.565 4.170 0.070 -0.161 0.290 59 I C -1.957 174.282 176.117 0.204 0.000 1.036 59 I CA -0.810 60.532 61.300 0.070 0.000 1.336 59 I CB 1.281 39.286 38.000 0.009 0.000 1.407 59 I HN 0.076 8.278 8.210 -0.014 0.000 0.497 60 D N 9.657 130.201 120.400 0.241 0.000 2.437 60 D HA 0.597 5.635 4.640 0.330 -0.200 0.259 60 D C 0.788 177.331 176.300 0.405 0.000 1.118 60 D CA -0.031 54.142 54.000 0.287 0.000 1.017 60 D CB 2.641 43.526 40.800 0.142 0.000 1.120 60 D HN 0.789 9.720 8.370 0.161 -0.465 0.541 61 F N 1.909 121.878 119.950 0.032 0.000 2.098 61 F HA 0.082 4.696 4.527 0.146 0.000 0.294 61 F C -1.686 174.159 175.800 0.074 0.000 1.107 61 F CA 4.586 62.547 58.000 -0.065 0.000 1.234 61 F CB -1.987 36.743 39.000 -0.451 0.000 1.002 61 F HN 0.150 8.546 8.300 0.160 0.000 0.472 62 P HA -0.187 3.899 4.420 -0.555 0.000 0.228 62 P C 0.937 178.134 177.300 -0.172 0.000 1.151 62 P CA 2.488 65.412 63.100 -0.293 0.000 0.770 62 P CB -0.952 30.662 31.700 -0.144 0.000 0.786 63 E N -0.713 119.465 120.200 -0.037 0.000 2.102 63 E HA -0.223 4.093 4.350 -0.058 0.000 0.190 63 E C 1.671 178.289 176.600 0.029 0.000 0.971 63 E CA 2.697 59.096 56.400 -0.002 0.000 0.821 63 E CB -0.101 29.634 29.700 0.058 0.000 0.777 63 E HN -0.732 7.474 8.360 0.043 0.180 0.460 64 F N 1.888 121.852 119.950 0.022 0.000 2.027 64 F HA -0.436 4.085 4.527 -0.010 0.000 0.297 64 F C 1.594 177.308 175.800 -0.143 0.000 1.129 64 F CA 3.582 61.608 58.000 0.044 0.000 1.195 64 F CB 0.214 39.446 39.000 0.387 0.000 0.960 64 F HN 0.291 8.841 8.300 0.416 0.000 0.485 65 L N -3.385 117.581 121.223 -0.428 0.000 2.012 65 L HA -0.403 3.306 4.340 -1.051 0.000 0.210 65 L C 1.466 177.989 176.870 -0.578 0.000 1.073 65 L CA 4.071 58.479 54.840 -0.719 0.000 0.748 65 L CB -0.103 41.479 42.059 -0.794 0.000 0.891 65 L HN 0.191 8.246 8.230 -0.291 0.000 0.431 66 T N 0.402 114.733 114.554 -0.371 0.000 2.915 66 T HA -0.418 3.773 4.350 -0.266 0.000 0.269 66 T C 2.022 176.569 174.700 -0.254 0.000 1.071 66 T CA 4.200 66.139 62.100 -0.268 0.000 1.132 66 T CB -0.224 68.538 68.868 -0.178 0.000 0.878 66 T HN -0.718 7.339 8.240 -0.305 0.000 0.479 67 M N 1.666 121.098 119.600 -0.280 0.000 2.200 67 M HA -0.282 4.103 4.480 -0.158 0.000 0.265 67 M C 0.205 176.339 176.300 -0.277 0.000 1.066 67 M CA 3.245 58.405 55.300 -0.234 0.000 1.127 67 M CB 0.424 32.908 32.600 -0.193 0.000 1.379 67 M HN -0.405 7.711 8.290 -0.290 0.000 0.420 68 M N -4.965 114.358 119.600 -0.462 0.000 2.486 68 M HA 0.087 4.441 4.480 -0.210 0.000 0.264 68 M C 1.486 177.613 176.300 -0.288 0.000 1.125 68 M CA 0.014 55.082 55.300 -0.386 0.000 1.144 68 M CB 0.396 32.596 32.600 -0.666 0.000 1.353 68 M HN -0.647 7.253 8.290 -0.650 0.000 0.466 69 A N -2.930 119.658 122.820 -0.386 0.000 2.044 69 A HA 0.050 4.315 4.320 -0.092 0.000 0.213 69 A C 0.421 177.939 177.584 -0.109 0.000 1.169 69 A CA 0.559 52.449 52.037 -0.244 0.000 0.724 69 A CB 0.853 19.633 19.000 -0.366 0.000 0.840 69 A HN -0.294 7.550 8.150 -0.511 0.000 0.463 70 R N -0.991 119.434 120.500 -0.125 0.000 2.606 70 R HA 0.216 4.523 4.340 -0.055 0.000 0.249 70 R C -0.967 175.301 176.300 -0.053 0.000 1.127 70 R CA -0.913 55.140 56.100 -0.078 0.000 1.133 70 R CB 1.238 31.487 30.300 -0.086 0.000 1.243 70 R HN -0.313 7.850 8.270 -0.179 0.000 0.558 71 K N 0.043 120.422 120.400 -0.034 0.000 2.098 71 K HA 0.132 4.444 4.320 -0.014 0.000 0.244 71 K C 0.725 177.311 176.600 -0.023 0.000 1.014 71 K CA -0.500 55.775 56.287 -0.020 0.000 0.917 71 K CB 0.660 33.154 32.500 -0.010 0.000 1.072 71 K HN -0.013 8.217 8.250 -0.033 0.000 0.477 72 M N 0.361 119.954 119.600 -0.012 0.000 2.219 72 M HA 0.212 4.681 4.480 -0.018 0.000 0.280 72 M C 1.156 177.451 176.300 -0.007 0.000 1.189 72 M CA 0.193 55.487 55.300 -0.010 0.000 1.010 72 M CB 0.372 32.972 32.600 0.001 0.000 1.422 72 M HN 0.176 8.464 8.290 -0.003 0.000 0.504 73 K N 0.433 120.830 120.400 -0.006 0.000 1.969 73 K HA -0.187 4.129 4.320 -0.006 0.000 0.220 73 K C 0.390 176.991 176.600 0.001 0.000 1.040 73 K CA 1.530 57.815 56.287 -0.004 0.000 0.981 73 K CB 0.115 32.612 32.500 -0.004 0.000 0.746 73 K HN 0.281 8.527 8.250 -0.007 0.000 0.444 74 D N -2.514 117.889 120.400 0.004 0.000 2.261 74 D HA 0.138 4.781 4.640 0.006 0.000 0.289 74 D C 0.585 176.892 176.300 0.012 0.000 1.162 74 D CA 0.237 54.242 54.000 0.007 0.000 1.089 74 D CB 0.573 41.378 40.800 0.008 0.000 1.162 74 D HN 0.268 8.641 8.370 0.005 0.000 0.521 75 T N -5.359 109.204 114.554 0.015 0.000 3.122 75 T HA 0.044 4.406 4.350 0.021 0.000 0.250 75 T C 0.330 175.047 174.700 0.029 0.000 1.067 75 T CA 0.709 62.822 62.100 0.021 0.000 0.966 75 T CB 0.165 69.045 68.868 0.019 0.000 1.002 75 T HN -0.099 8.150 8.240 0.014 0.000 0.542 76 D N 2.100 122.517 120.400 0.028 0.000 2.354 76 D HA -0.257 4.405 4.640 0.037 0.000 0.216 76 D C 1.387 177.716 176.300 0.049 0.000 0.970 76 D CA 3.040 57.061 54.000 0.036 0.000 0.905 76 D CB -0.482 40.336 40.800 0.030 0.000 0.903 76 D HN 0.287 8.593 8.370 0.022 0.078 0.508 77 S N -1.213 114.516 115.700 0.048 0.000 2.440 77 S HA -0.343 4.311 4.470 0.067 -0.144 0.238 77 S C 1.827 176.475 174.600 0.080 0.000 1.010 77 S CA 2.200 60.437 58.200 0.060 0.000 0.972 77 S CB -0.030 63.199 63.200 0.049 0.000 0.774 77 S HN -0.001 8.250 8.310 0.039 0.082 0.501 78 E N 1.629 121.876 120.200 0.078 0.000 2.107 78 E HA -0.285 4.137 4.350 0.121 0.000 0.191 78 E C 1.669 178.340 176.600 0.118 0.000 0.982 78 E CA 2.813 59.272 56.400 0.098 0.000 0.809 78 E CB 0.092 29.835 29.700 0.073 0.000 0.756 78 E HN -0.382 7.991 8.360 0.062 0.024 0.459 79 E N -1.257 118.999 120.200 0.093 0.000 2.216 79 E HA -0.219 4.189 4.350 0.097 0.000 0.192 79 E C 2.212 178.877 176.600 0.108 0.000 0.988 79 E CA 2.589 59.043 56.400 0.091 0.000 0.834 79 E CB -0.246 29.492 29.700 0.062 0.000 0.772 79 E HN 0.109 8.424 8.360 0.074 0.090 0.479 80 E N 0.084 120.351 120.200 0.112 0.000 2.051 80 E HA -0.320 4.106 4.350 0.125 0.000 0.192 80 E C 2.390 179.098 176.600 0.179 0.000 0.991 80 E CA 3.003 59.483 56.400 0.132 0.000 0.799 80 E CB -0.204 29.570 29.700 0.123 0.000 0.748 80 E HN -0.438 7.982 8.360 0.099 0.000 0.449 81 I N -0.880 119.807 120.570 0.194 0.000 2.099 81 I HA -0.447 3.917 4.170 0.323 0.000 0.239 81 I C 1.891 178.156 176.117 0.246 0.000 1.066 81 I CA 2.088 63.533 61.300 0.241 0.000 1.324 81 I CB -1.300 36.811 38.000 0.185 0.000 1.037 81 I HN -0.837 7.473 8.210 0.168 0.000 0.401 82 R N -0.709 119.952 120.500 0.269 0.000 2.159 82 R HA -0.492 4.063 4.340 0.358 0.000 0.249 82 R C 2.796 179.224 176.300 0.213 0.000 1.136 82 R CA 3.904 60.156 56.100 0.254 0.000 0.951 82 R CB -0.365 30.027 30.300 0.153 0.000 0.876 82 R HN -0.564 7.860 8.270 0.257 0.000 0.440 83 E N -2.374 117.923 120.200 0.162 0.000 2.158 83 E HA -0.178 4.237 4.350 0.109 0.000 0.191 83 E C 2.035 178.709 176.600 0.122 0.000 0.982 83 E CA 1.455 57.929 56.400 0.122 0.000 0.823 83 E CB -0.428 29.330 29.700 0.095 0.000 0.766 83 E HN -0.529 7.923 8.360 0.153 0.000 0.468 84 A N -0.076 122.852 122.820 0.180 0.000 1.908 84 A HA -0.249 4.163 4.320 0.154 0.000 0.218 84 A C 1.879 179.573 177.584 0.184 0.000 1.181 84 A CA 3.007 55.187 52.037 0.240 0.000 0.627 84 A CB -0.774 18.503 19.000 0.461 0.000 0.818 84 A HN 0.341 8.509 8.150 0.203 0.105 0.445 85 F N -1.199 118.669 119.950 -0.136 0.000 2.171 85 F HA -0.328 3.927 4.527 -0.454 0.000 0.300 85 F C 1.589 177.359 175.800 -0.050 0.000 1.090 85 F CA 4.092 61.908 58.000 -0.308 0.000 1.293 85 F CB 0.462 39.219 39.000 -0.405 0.000 1.013 85 F HN 0.346 8.735 8.300 0.149 0.000 0.486 86 R N -3.870 116.710 120.500 0.135 0.000 2.323 86 R HA -0.144 4.260 4.340 0.107 0.000 0.198 86 R C 0.824 177.127 176.300 0.006 0.000 0.988 86 R CA 1.642 57.793 56.100 0.085 0.000 1.041 86 R CB -0.423 29.935 30.300 0.098 0.000 0.926 86 R HN 0.006 8.199 8.270 0.176 0.182 0.476 87 V N -0.431 119.457 119.914 -0.044 0.000 2.500 87 V HA -0.306 3.762 4.120 -0.086 0.000 0.243 87 V C 0.715 176.713 176.094 -0.160 0.000 1.039 87 V CA 2.958 65.182 62.300 -0.127 0.000 1.053 87 V CB 0.579 32.273 31.823 -0.215 0.000 0.695 87 V HN -0.617 7.373 8.190 -0.025 0.185 0.463 88 F N -2.370 117.496 119.950 -0.141 0.000 2.084 88 F HA -0.278 4.202 4.527 -0.078 0.000 0.296 88 F C 0.383 176.072 175.800 -0.186 0.000 1.111 88 F CA 2.403 60.300 58.000 -0.173 0.000 1.224 88 F CB 0.379 39.223 39.000 -0.260 0.000 0.991 88 F HN -0.813 7.480 8.300 -0.013 0.000 0.471 89 D N -3.478 116.872 120.400 -0.084 0.000 2.374 89 D HA -0.019 4.772 4.640 -0.006 -0.155 0.240 89 D C 0.628 176.943 176.300 0.025 0.000 1.229 89 D CA -0.808 53.164 54.000 -0.046 0.000 0.895 89 D CB -0.135 40.624 40.800 -0.069 0.000 1.046 89 D HN -0.353 7.880 8.370 -0.229 0.000 0.498 90 K N 6.093 126.520 120.400 0.046 0.000 2.167 90 K HA -0.108 4.223 4.320 0.018 0.000 0.203 90 K C 1.109 177.729 176.600 0.033 0.000 1.052 90 K CA 1.523 57.829 56.287 0.032 0.000 0.956 90 K CB 0.127 32.644 32.500 0.027 0.000 0.735 90 K HN 0.144 8.736 8.250 0.065 -0.303 0.451 91 D N -3.028 117.404 120.400 0.053 0.000 2.120 91 D HA -0.029 4.636 4.640 0.041 0.000 0.202 91 D C 0.770 177.108 176.300 0.063 0.000 0.972 91 D CA 1.230 55.264 54.000 0.056 0.000 0.837 91 D CB 0.439 41.282 40.800 0.072 0.000 0.989 91 D HN -0.657 8.056 8.370 0.063 -0.305 0.469 92 G N 0.453 109.306 108.800 0.088 0.000 2.452 92 G HA2 -0.306 3.861 3.960 0.138 0.000 0.275 92 G HA3 -0.306 3.702 3.960 0.080 0.000 0.275 92 G C -0.138 174.830 174.900 0.113 0.000 1.131 92 G CA 0.125 45.287 45.100 0.104 0.000 1.031 92 G HN -0.520 8.187 8.290 0.102 -0.356 0.511 93 N N -0.254 118.540 118.700 0.155 0.000 2.348 93 N HA 0.081 4.896 4.740 0.127 0.000 0.183 93 N C 0.933 176.576 175.510 0.222 0.000 1.094 93 N CA -0.375 52.778 53.050 0.172 0.000 0.885 93 N CB 1.773 40.361 38.487 0.167 0.000 1.065 93 N HN -0.009 8.671 8.380 0.178 -0.192 0.472 94 G N -0.075 108.879 108.800 0.257 0.000 2.227 94 G HA2 -0.220 3.844 3.960 0.174 0.000 0.168 94 G HA3 -0.220 3.727 3.960 -0.022 0.000 0.168 94 G C -2.581 172.381 174.900 0.103 0.000 1.006 94 G CA 0.087 45.267 45.100 0.135 0.000 0.684 94 G HN 0.380 9.231 8.290 0.284 -0.389 0.489 95 Y N -1.221 119.245 120.300 0.276 0.000 2.396 95 Y HA 0.357 5.263 4.550 0.295 -0.178 0.332 95 Y C -1.124 174.852 175.900 0.127 0.000 1.034 95 Y CA -1.021 57.209 58.100 0.217 0.000 1.057 95 Y CB 2.822 41.359 38.460 0.128 0.000 1.220 95 Y HN -0.979 7.812 8.280 0.390 -0.277 0.440 96 I N 4.291 124.986 120.570 0.208 0.000 2.353 96 I HA 0.431 4.864 4.170 0.047 -0.235 0.293 96 I C 0.121 176.289 176.117 0.084 0.000 0.992 96 I CA -0.920 60.411 61.300 0.052 0.000 1.268 96 I CB 1.974 39.898 38.000 -0.127 0.000 1.387 96 I HN 0.526 8.885 8.210 0.248 0.000 0.478 97 S N 7.451 123.191 115.700 0.066 0.000 2.694 97 S HA 0.411 4.913 4.470 0.054 0.000 0.278 97 S C 1.122 175.730 174.600 0.014 0.000 1.152 97 S CA -1.373 56.856 58.200 0.048 0.000 1.010 97 S CB 1.992 65.224 63.200 0.054 0.000 1.104 97 S HN -0.219 8.328 8.310 0.067 -0.197 0.547 98 A N -1.390 121.431 122.820 0.001 0.000 2.016 98 A HA -0.095 4.209 4.320 -0.026 0.000 0.217 98 A C 1.860 179.413 177.584 -0.052 0.000 1.162 98 A CA 2.459 54.483 52.037 -0.023 0.000 0.662 98 A CB -0.715 18.271 19.000 -0.024 0.000 0.812 98 A HN 0.798 8.953 8.150 0.009 0.000 0.450 99 A N -0.536 122.253 122.820 -0.051 0.000 1.878 99 A HA -0.099 4.087 4.320 -0.223 0.000 0.213 99 A C 2.148 179.628 177.584 -0.173 0.000 1.192 99 A CA 2.567 54.514 52.037 -0.151 0.000 0.619 99 A CB -0.444 18.536 19.000 -0.034 0.000 0.837 99 A HN 0.122 8.240 8.150 -0.011 0.025 0.446 100 E N -0.497 119.752 120.200 0.081 0.000 2.070 100 E HA -0.412 4.174 4.350 0.393 0.000 0.197 100 E C 2.129 178.839 176.600 0.183 0.000 1.004 100 E CA 2.925 59.446 56.400 0.202 0.000 0.805 100 E CB -0.277 29.525 29.700 0.170 0.000 0.744 100 E HN -0.450 7.960 8.360 0.083 0.000 0.451 101 L N -1.195 120.101 121.223 0.121 0.000 1.991 101 L HA -0.437 4.077 4.340 0.289 0.000 0.221 101 L C 1.485 178.399 176.870 0.072 0.000 1.079 101 L CA 3.392 58.305 54.840 0.121 0.000 0.778 101 L CB -0.276 41.785 42.059 0.003 0.000 0.893 101 L HN -0.748 7.521 8.230 0.065 0.000 0.437 102 R N -2.859 117.603 120.500 -0.064 0.000 2.091 102 R HA -0.488 3.817 4.340 -0.057 0.000 0.238 102 R C 2.426 178.662 176.300 -0.107 0.000 1.136 102 R CA 3.896 59.922 56.100 -0.124 0.000 0.959 102 R CB -0.292 29.873 30.300 -0.224 0.000 0.856 102 R HN -0.551 7.606 8.270 -0.099 0.053 0.437 103 H N -0.022 119.073 119.070 0.041 0.000 2.267 103 H HA -0.260 4.302 4.556 0.011 0.000 0.297 103 H C 2.608 177.941 175.328 0.007 0.000 1.080 103 H CA 3.241 59.303 56.048 0.022 0.000 1.278 103 H CB -0.398 29.377 29.762 0.022 0.000 1.365 103 H HN 0.188 8.126 8.280 -0.394 0.106 0.489 104 V N 1.170 121.161 119.914 0.127 0.000 2.287 104 V HA -0.406 3.689 4.120 -0.043 0.000 0.248 104 V C 2.482 178.574 176.094 -0.003 0.000 1.053 104 V CA 3.934 66.234 62.300 0.001 0.000 1.027 104 V CB -0.687 31.055 31.823 -0.135 0.000 0.646 104 V HN -0.028 8.267 8.190 0.175 0.000 0.447 105 M N -2.116 117.513 119.600 0.049 0.000 2.213 105 M HA -0.331 4.151 4.480 0.004 0.000 0.263 105 M C 2.608 178.910 176.300 0.002 0.000 1.062 105 M CA 2.278 57.591 55.300 0.022 0.000 1.105 105 M CB -1.600 31.023 32.600 0.038 0.000 1.385 105 M HN 0.248 8.596 8.290 0.096 0.000 0.417 106 T N 2.824 117.386 114.554 0.014 0.000 2.635 106 T HA -0.392 3.962 4.350 0.007 0.000 0.267 106 T C 2.235 176.937 174.700 0.004 0.000 1.040 106 T CA 5.014 67.124 62.100 0.016 0.000 1.156 106 T CB -0.712 68.182 68.868 0.043 0.000 0.863 106 T HN 0.296 8.550 8.240 0.024 0.000 0.430 107 N N 1.133 119.835 118.700 0.003 0.000 2.223 107 N HA -0.291 4.441 4.740 -0.013 0.000 0.185 107 N C 2.105 177.587 175.510 -0.047 0.000 1.016 107 N CA 2.814 55.852 53.050 -0.020 0.000 0.863 107 N CB -0.011 38.461 38.487 -0.026 0.000 0.983 107 N HN -0.383 8.011 8.380 0.023 0.000 0.429 108 L N -4.376 116.808 121.223 -0.065 0.000 2.162 108 L HA -0.119 4.152 4.340 -0.116 0.000 0.205 108 L C -0.201 176.622 176.870 -0.079 0.000 1.086 108 L CA 1.540 56.321 54.840 -0.098 0.000 0.778 108 L CB 0.911 42.889 42.059 -0.135 0.000 0.928 108 L HN -0.208 7.989 8.230 -0.055 0.000 0.446 109 G N -5.495 103.275 108.800 -0.051 0.000 2.245 109 G HA2 -0.265 3.809 3.960 -0.025 0.000 0.116 109 G HA3 -0.265 3.670 3.960 -0.041 0.000 0.116 109 G C -0.873 174.010 174.900 -0.028 0.000 1.054 109 G CA -0.694 44.385 45.100 -0.035 0.000 0.728 109 G HN -0.570 7.599 8.290 -0.040 0.098 0.483 110 E N 0.841 121.027 120.200 -0.023 0.000 2.216 110 E HA 0.123 4.463 4.350 -0.018 0.000 0.279 110 E C -0.720 175.873 176.600 -0.012 0.000 0.997 110 E CA -1.208 55.181 56.400 -0.017 0.000 0.817 110 E CB 1.605 31.298 29.700 -0.012 0.000 1.096 110 E HN 0.030 8.274 8.360 -0.023 0.103 0.393 111 K N 5.317 125.711 120.400 -0.011 0.000 2.291 111 K HA 0.123 4.438 4.320 -0.009 0.000 0.242 111 K C -0.381 176.213 176.600 -0.011 0.000 1.098 111 K CA -0.695 55.586 56.287 -0.010 0.000 1.036 111 K CB -1.306 31.189 32.500 -0.008 0.000 1.655 111 K HN 0.212 8.455 8.250 -0.012 0.000 0.432 112 L N 4.070 125.286 121.223 -0.012 0.000 2.371 112 L HA 0.094 4.427 4.340 -0.013 0.000 0.272 112 L C 0.752 177.613 176.870 -0.014 0.000 1.124 112 L CA -0.148 54.684 54.840 -0.014 0.000 0.816 112 L CB 0.664 42.714 42.059 -0.015 0.000 1.129 112 L HN -0.112 8.110 8.230 -0.013 0.000 0.448 113 T N -1.842 112.704 114.554 -0.014 0.000 2.909 113 T HA 0.155 4.497 4.350 -0.013 0.000 0.289 113 T C 0.209 174.900 174.700 -0.016 0.000 1.005 113 T CA -1.995 60.097 62.100 -0.013 0.000 1.084 113 T CB 1.565 70.426 68.868 -0.012 0.000 0.975 113 T HN -0.167 8.065 8.240 -0.013 0.000 0.509 114 D N 2.674 123.064 120.400 -0.016 0.000 2.350 114 D HA -0.212 4.415 4.640 -0.022 0.000 0.216 114 D C 1.931 178.221 176.300 -0.017 0.000 0.968 114 D CA 2.840 56.829 54.000 -0.018 0.000 0.894 114 D CB -0.123 40.667 40.800 -0.017 0.000 0.909 114 D HN 0.501 8.863 8.370 -0.014 0.000 0.520 115 E N 0.517 120.708 120.200 -0.015 0.000 2.072 115 E HA -0.272 4.069 4.350 -0.014 0.000 0.191 115 E C 1.801 178.390 176.600 -0.017 0.000 0.985 115 E CA 2.985 59.376 56.400 -0.015 0.000 0.801 115 E CB -0.125 29.567 29.700 -0.013 0.000 0.750 115 E HN 0.402 8.729 8.360 -0.014 0.024 0.452 116 E N -0.551 119.638 120.200 -0.017 0.000 2.152 116 E HA -0.216 4.123 4.350 -0.019 0.000 0.192 116 E C 2.463 179.050 176.600 -0.022 0.000 0.983 116 E CA 2.296 58.685 56.400 -0.019 0.000 0.818 116 E CB 0.097 29.787 29.700 -0.017 0.000 0.758 116 E HN -0.400 7.849 8.360 -0.016 0.102 0.467 117 V N -0.216 119.684 119.914 -0.022 0.000 2.295 117 V HA -0.510 3.595 4.120 -0.026 0.000 0.246 117 V C 1.479 177.556 176.094 -0.028 0.000 1.049 117 V CA 4.952 67.236 62.300 -0.026 0.000 1.024 117 V CB 0.041 31.847 31.823 -0.029 0.000 0.648 117 V HN -0.675 7.503 8.190 -0.021 0.000 0.447 118 D N -1.052 119.334 120.400 -0.024 0.000 2.097 118 D HA -0.349 4.278 4.640 -0.022 0.000 0.195 118 D C 1.796 178.083 176.300 -0.023 0.000 0.989 118 D CA 3.800 57.787 54.000 -0.022 0.000 0.827 118 D CB 0.099 40.889 40.800 -0.017 0.000 0.966 118 D HN -0.608 7.749 8.370 -0.021 0.000 0.456 119 E N -0.999 119.187 120.200 -0.023 0.000 2.153 119 E HA -0.330 4.007 4.350 -0.022 0.000 0.194 119 E C 2.624 179.205 176.600 -0.032 0.000 0.988 119 E CA 2.822 59.208 56.400 -0.025 0.000 0.811 119 E CB -0.046 29.641 29.700 -0.022 0.000 0.746 119 E HN -0.090 8.258 8.360 -0.021 0.000 0.466 120 M N -0.550 119.028 119.600 -0.037 0.000 2.098 120 M HA -0.321 4.126 4.480 -0.055 0.000 0.262 120 M C 2.453 178.718 176.300 -0.060 0.000 1.072 120 M CA 3.744 59.014 55.300 -0.050 0.000 1.133 120 M CB 0.444 33.015 32.600 -0.048 0.000 1.344 120 M HN -0.569 7.552 8.290 -0.033 0.149 0.414 121 I N -0.937 119.603 120.570 -0.050 0.000 2.439 121 I HA -0.486 3.646 4.170 -0.064 0.000 0.251 121 I C 0.834 176.931 176.117 -0.033 0.000 1.139 121 I CA 2.907 64.179 61.300 -0.047 0.000 1.438 121 I CB 0.336 38.315 38.000 -0.036 0.000 1.085 121 I HN -0.097 8.088 8.210 -0.043 0.000 0.427 122 R N -2.079 118.405 120.500 -0.027 0.000 2.236 122 R HA -0.236 4.097 4.340 -0.012 0.000 0.208 122 R C 0.925 177.211 176.300 -0.024 0.000 1.036 122 R CA 2.686 58.774 56.100 -0.020 0.000 1.001 122 R CB -0.469 29.821 30.300 -0.016 0.000 0.896 122 R HN -0.309 7.945 8.270 -0.026 0.000 0.464 123 E N -2.116 118.063 120.200 -0.036 0.000 2.385 123 E HA -0.088 4.241 4.350 -0.034 0.000 0.194 123 E C -0.008 176.559 176.600 -0.054 0.000 1.013 123 E CA 0.579 56.954 56.400 -0.042 0.000 0.866 123 E CB 0.378 30.048 29.700 -0.050 0.000 0.832 123 E HN -0.703 7.634 8.360 -0.039 0.000 0.500 124 A N -1.231 121.553 122.820 -0.060 0.000 1.862 124 A HA -0.027 4.238 4.320 -0.093 0.000 0.211 124 A C 0.113 177.681 177.584 -0.027 0.000 1.220 124 A CA 0.860 52.855 52.037 -0.070 0.000 0.616 124 A CB 0.801 19.746 19.000 -0.092 0.000 0.878 124 A HN -0.778 7.165 8.150 -0.052 0.175 0.453 125 D N -0.924 119.473 120.400 -0.006 0.000 2.412 125 D HA -0.208 4.615 4.640 0.041 -0.158 0.257 125 D C 0.671 176.980 176.300 0.014 0.000 1.217 125 D CA 1.176 55.188 54.000 0.020 0.000 0.897 125 D CB -0.008 40.805 40.800 0.022 0.000 1.132 125 D HN -0.458 7.904 8.370 -0.013 0.000 0.493 126 I N 6.297 126.880 120.570 0.022 0.000 2.315 126 I HA -0.245 3.930 4.170 0.008 0.000 0.233 126 I C 1.158 177.289 176.117 0.023 0.000 1.067 126 I CA 2.203 63.514 61.300 0.018 0.000 1.376 126 I CB 0.353 38.364 38.000 0.018 0.000 1.143 126 I HN 0.253 8.837 8.210 0.035 -0.353 0.421 127 D N -0.010 120.411 120.400 0.036 0.000 2.137 127 D HA -0.234 4.423 4.640 0.028 0.000 0.193 127 D C 1.015 177.332 176.300 0.029 0.000 0.993 127 D CA 1.647 55.668 54.000 0.035 0.000 0.846 127 D CB 0.118 40.947 40.800 0.049 0.000 0.990 127 D HN -0.236 8.284 8.370 0.046 -0.122 0.448 128 G N -1.020 107.800 108.800 0.033 0.000 3.216 128 G HA2 -0.193 3.950 3.960 0.020 0.000 0.221 128 G HA3 -0.193 3.777 3.960 0.017 0.000 0.221 128 G C -0.206 174.707 174.900 0.023 0.000 0.949 128 G CA -0.090 45.024 45.100 0.023 0.000 0.952 128 G HN -0.274 8.044 8.290 0.046 0.000 0.657 129 D N 1.071 121.491 120.400 0.033 0.000 2.323 129 D HA -0.044 4.603 4.640 0.011 0.000 0.209 129 D C 1.400 177.714 176.300 0.024 0.000 0.973 129 D CA -0.446 53.568 54.000 0.024 0.000 0.874 129 D CB -0.187 40.627 40.800 0.022 0.000 0.930 129 D HN -0.375 8.242 8.370 0.049 -0.218 0.521 130 G N -0.031 108.792 108.800 0.038 0.000 2.157 130 G HA2 -0.461 3.613 3.960 0.029 0.000 0.248 130 G HA3 -0.461 3.511 3.960 0.019 0.000 0.248 130 G C -1.293 173.639 174.900 0.053 0.000 0.979 130 G CA -0.015 45.105 45.100 0.032 0.000 0.650 130 G HN -0.563 8.091 8.290 0.046 -0.336 0.529 131 Q N -1.530 118.331 119.800 0.101 0.000 2.365 131 Q HA 0.560 5.086 4.340 0.120 -0.115 0.269 131 Q C -0.977 175.157 176.000 0.224 0.000 1.061 131 Q CA -1.491 54.417 55.803 0.175 0.000 0.816 131 Q CB 4.081 32.966 28.738 0.245 0.000 1.325 131 Q HN -0.475 8.095 8.270 0.103 -0.239 0.446 132 V N 3.890 123.920 119.914 0.194 0.000 2.385 132 V HA 0.068 4.430 4.120 0.162 -0.145 0.269 132 V C -0.571 175.674 176.094 0.252 0.000 1.043 132 V CA -0.231 62.184 62.300 0.192 0.000 0.906 132 V CB -0.311 31.605 31.823 0.155 0.000 0.995 132 V HN 0.630 8.811 8.190 0.160 0.105 0.467 133 N N 7.274 126.060 118.700 0.144 0.000 2.538 133 N HA 0.344 5.185 4.740 -0.059 -0.137 0.292 133 N C 0.061 175.597 175.510 0.044 0.000 1.262 133 N CA -1.923 51.094 53.050 -0.054 0.000 0.976 133 N CB 2.139 40.432 38.487 -0.325 0.000 1.161 133 N HN 0.096 8.895 8.380 0.142 -0.334 0.598 134 Y N -0.756 119.347 120.300 -0.328 0.000 2.181 134 Y HA -0.386 3.891 4.550 -0.456 0.000 0.288 134 Y C 1.708 177.565 175.900 -0.072 0.000 1.146 134 Y CA 5.029 62.899 58.100 -0.384 0.000 1.164 134 Y CB 0.527 38.638 38.460 -0.582 0.000 0.982 134 Y HN 0.643 8.781 8.280 -0.237 0.000 0.515 135 E N -3.041 117.206 120.200 0.078 0.000 2.204 135 E HA -0.380 4.020 4.350 0.083 0.000 0.194 135 E C 2.541 179.163 176.600 0.037 0.000 0.989 135 E CA 2.953 59.390 56.400 0.063 0.000 0.824 135 E CB -0.526 29.208 29.700 0.056 0.000 0.756 135 E HN -0.193 8.333 8.360 0.079 -0.118 0.477 136 E N -0.537 119.697 120.200 0.058 0.000 2.158 136 E HA -0.219 4.147 4.350 0.026 0.000 0.191 136 E C 2.039 178.662 176.600 0.038 0.000 0.982 136 E CA 2.220 58.651 56.400 0.052 0.000 0.823 136 E CB 0.016 29.762 29.700 0.075 0.000 0.766 136 E HN -0.602 7.687 8.360 0.076 0.117 0.468 137 F N 1.841 121.746 119.950 -0.076 0.000 2.128 137 F HA -0.273 4.216 4.527 -0.064 0.000 0.295 137 F C 1.161 176.869 175.800 -0.153 0.000 1.100 137 F CA 3.980 61.922 58.000 -0.097 0.000 1.260 137 F CB 0.529 39.499 39.000 -0.050 0.000 1.009 137 F HN -0.482 7.790 8.300 0.199 0.148 0.476 138 V N -0.550 119.353 119.914 -0.018 0.000 2.469 138 V HA -0.426 3.817 4.120 -0.030 -0.142 0.251 138 V C 2.054 178.119 176.094 -0.047 0.000 1.064 138 V CA 3.950 66.219 62.300 -0.051 0.000 1.066 138 V CB -0.662 31.124 31.823 -0.061 0.000 0.667 138 V HN 0.122 8.273 8.190 -0.065 0.000 0.461 139 Q N -1.446 118.326 119.800 -0.047 0.000 2.224 139 Q HA -0.208 4.113 4.340 -0.031 0.000 0.203 139 Q C 1.684 177.635 176.000 -0.082 0.000 0.970 139 Q CA 2.403 58.178 55.803 -0.047 0.000 0.865 139 Q CB -0.275 28.447 28.738 -0.028 0.000 0.922 139 Q HN -0.729 7.496 8.270 -0.035 0.024 0.445 140 M N -1.451 118.061 119.600 -0.146 0.000 2.191 140 M HA -0.146 4.244 4.480 -0.150 0.000 0.262 140 M C 0.210 176.391 176.300 -0.199 0.000 1.083 140 M CA 2.854 58.032 55.300 -0.203 0.000 1.154 140 M CB 1.443 33.844 32.600 -0.331 0.000 1.344 140 M HN -0.692 7.418 8.290 -0.153 0.088 0.431 141 M N 0.603 120.061 119.600 -0.237 0.000 2.103 141 M HA 0.211 4.624 4.480 -0.113 0.000 0.350 141 M C -1.100 175.169 176.300 -0.052 0.000 1.100 141 M CA -1.023 54.186 55.300 -0.152 0.000 1.042 141 M CB 0.032 32.500 32.600 -0.220 0.000 1.368 141 M HN -0.099 8.026 8.290 -0.275 0.000 0.404 142 T N 0.000 114.539 114.554 -0.025 0.000 3.816 142 T HA 0.000 4.489 4.350 -0.008 -0.144 0.228 142 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 142 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 142 T HN 0.000 8.224 8.240 -0.027 0.000 0.658