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 1xq8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVFMKGLSK AKEGVVAAAE KTKQGVAEAA GKTKEGVLYV GSKTKEGVVH DATA SEQUENCE GVATVAEKTK EQVTNVGGAV VTGVTAVAQK TVEGAGSIAA ATGFVKKDQL DATA SEQUENCE GKNEEGAPQE GILEDMPVDP DNEAYEMPSE EGYQDYEPEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.489 4.480 0.015 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 D N 3.647 124.089 120.400 0.071 0.000 2.368 2 D HA -0.049 4.685 4.640 0.158 0.000 0.268 2 D C 0.632 176.994 176.300 0.104 0.000 1.298 2 D CA 0.460 54.544 54.000 0.139 0.000 0.938 2 D CB -0.157 40.748 40.800 0.174 0.000 1.101 2 D HN -0.060 8.347 8.370 0.062 0.000 0.509 3 V N 3.782 123.703 119.914 0.011 0.000 2.944 3 V HA -0.471 3.595 4.120 -0.090 0.000 0.265 3 V C 1.031 176.992 176.094 -0.222 0.000 1.125 3 V CA 2.711 64.922 62.300 -0.149 0.000 1.145 3 V CB -0.073 31.586 31.823 -0.274 0.000 0.725 3 V HN 0.227 8.435 8.190 0.030 0.000 0.510 4 F N -1.358 118.591 119.950 -0.002 0.000 2.149 4 F HA -0.237 4.289 4.527 -0.002 0.000 0.294 4 F C 1.901 177.700 175.800 -0.001 0.000 1.095 4 F CA 3.893 61.892 58.000 -0.001 0.000 1.276 4 F CB -0.379 38.620 39.000 -0.001 0.000 1.023 4 F HN -0.334 8.042 8.300 0.262 0.080 0.480 5 M N -0.861 118.855 119.600 0.193 0.000 2.082 5 M HA -0.528 4.013 4.480 0.101 0.000 0.258 5 M C 2.120 178.454 176.300 0.057 0.000 1.069 5 M CA 2.886 58.247 55.300 0.102 0.000 1.102 5 M CB -1.357 31.288 32.600 0.075 0.000 1.336 5 M HN -0.371 8.057 8.290 0.230 0.000 0.404 6 K N -1.035 119.384 120.400 0.031 0.000 2.001 6 K HA -0.398 3.927 4.320 0.008 0.000 0.214 6 K C 2.285 178.885 176.600 0.001 0.000 1.050 6 K CA 3.277 59.567 56.287 0.005 0.000 0.934 6 K CB -0.404 32.085 32.500 -0.018 0.000 0.718 6 K HN -0.612 7.658 8.250 0.033 0.000 0.443 7 G N -1.939 106.854 108.800 -0.012 0.000 2.475 7 G HA2 -0.272 3.677 3.960 -0.019 0.000 0.220 7 G HA3 -0.272 3.675 3.960 -0.022 0.000 0.220 7 G C 1.383 176.295 174.900 0.020 0.000 1.125 7 G CA 1.915 47.009 45.100 -0.010 0.000 0.755 7 G HN -0.605 7.666 8.290 -0.032 0.000 0.565 8 L N 1.131 122.380 121.223 0.042 0.000 2.023 8 L HA -0.158 4.208 4.340 0.042 0.000 0.205 8 L C 1.371 178.257 176.870 0.026 0.000 1.073 8 L CA 2.852 57.718 54.840 0.044 0.000 0.745 8 L CB 0.007 42.102 42.059 0.059 0.000 0.900 8 L HN -0.175 7.952 8.230 0.054 0.136 0.435 9 S N -1.604 114.110 115.700 0.023 0.000 2.442 9 S HA -0.351 4.128 4.470 0.015 0.000 0.236 9 S C 2.291 176.896 174.600 0.009 0.000 1.007 9 S CA 3.128 61.337 58.200 0.015 0.000 0.965 9 S CB -0.296 62.912 63.200 0.013 0.000 0.773 9 S HN 0.306 8.526 8.310 0.028 0.107 0.504 10 K N 1.951 122.355 120.400 0.007 0.000 2.076 10 K HA -0.175 4.145 4.320 0.000 0.000 0.204 10 K C 1.476 178.078 176.600 0.003 0.000 1.051 10 K CA 2.665 58.953 56.287 0.001 0.000 0.949 10 K CB 0.018 32.515 32.500 -0.004 0.000 0.726 10 K HN -0.010 8.107 8.250 0.009 0.139 0.443 11 A N -0.864 121.960 122.820 0.007 0.000 1.873 11 A HA -0.244 4.079 4.320 0.005 0.000 0.215 11 A C 1.702 179.290 177.584 0.007 0.000 1.186 11 A CA 3.105 55.146 52.037 0.007 0.000 0.616 11 A CB -0.818 18.190 19.000 0.012 0.000 0.823 11 A HN -0.539 7.534 8.150 0.010 0.083 0.442 12 K N -1.303 119.102 120.400 0.009 0.000 2.160 12 K HA -0.384 3.940 4.320 0.007 0.000 0.206 12 K C 1.709 178.312 176.600 0.005 0.000 1.047 12 K CA 3.416 59.708 56.287 0.007 0.000 0.930 12 K CB -0.175 32.330 32.500 0.008 0.000 0.720 12 K HN -0.378 7.878 8.250 0.011 0.000 0.450 13 E N -1.836 118.366 120.200 0.004 0.000 2.150 13 E HA -0.247 4.104 4.350 0.002 0.000 0.193 13 E C 2.285 178.886 176.600 0.001 0.000 0.985 13 E CA 2.615 59.016 56.400 0.002 0.000 0.814 13 E CB -0.296 29.404 29.700 0.001 0.000 0.752 13 E HN -0.540 7.704 8.360 0.004 0.119 0.466 14 G N -0.375 108.426 108.800 0.001 0.000 2.396 14 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.214 14 G HA3 -0.150 3.811 3.960 0.000 0.000 0.214 14 G C 1.351 176.251 174.900 0.001 0.000 1.166 14 G CA 1.822 46.922 45.100 0.000 0.000 0.793 14 G HN -0.258 7.900 8.290 0.002 0.133 0.533 15 V N 3.002 122.917 119.914 0.002 0.000 2.392 15 V HA -0.463 3.658 4.120 0.002 0.000 0.249 15 V C 2.277 178.372 176.094 0.001 0.000 1.059 15 V CA 3.961 66.262 62.300 0.002 0.000 1.051 15 V CB -0.481 31.344 31.823 0.003 0.000 0.658 15 V HN 0.005 8.197 8.190 0.003 0.000 0.455 16 V N 0.308 120.222 119.914 0.001 0.000 2.323 16 V HA -0.427 3.694 4.120 0.001 0.000 0.244 16 V C 1.378 177.472 176.094 -0.000 0.000 1.041 16 V CA 4.076 66.376 62.300 0.001 0.000 1.025 16 V CB -0.941 30.882 31.823 0.001 0.000 0.656 16 V HN -0.217 7.965 8.190 0.002 0.009 0.451 17 A N -0.523 122.297 122.820 -0.000 0.000 1.940 17 A HA -0.369 3.951 4.320 -0.001 0.000 0.219 17 A C 1.713 179.296 177.584 -0.001 0.000 1.176 17 A CA 3.097 55.133 52.037 -0.001 0.000 0.631 17 A CB -1.006 17.993 19.000 -0.002 0.000 0.814 17 A HN -0.487 7.663 8.150 -0.000 0.000 0.446 18 A N -3.024 119.795 122.820 -0.001 0.000 1.969 18 A HA -0.256 4.062 4.320 -0.002 0.000 0.218 18 A C 1.607 179.190 177.584 -0.002 0.000 1.169 18 A CA 2.660 54.697 52.037 -0.002 0.000 0.635 18 A CB -0.674 18.326 19.000 -0.001 0.000 0.810 18 A HN 0.365 8.507 8.150 -0.001 0.007 0.445 19 A N -0.837 121.982 122.820 -0.001 0.000 1.858 19 A HA -0.361 3.958 4.320 -0.001 0.000 0.216 19 A C 2.115 179.699 177.584 -0.002 0.000 1.190 19 A CA 3.254 55.290 52.037 -0.001 0.000 0.617 19 A CB -0.935 18.064 19.000 -0.001 0.000 0.827 19 A HN -0.248 7.785 8.150 -0.001 0.117 0.443 20 E N -1.784 118.415 120.200 -0.002 0.000 2.097 20 E HA -0.486 3.863 4.350 -0.002 0.000 0.196 20 E C 2.575 179.173 176.600 -0.003 0.000 1.000 20 E CA 3.211 59.610 56.400 -0.002 0.000 0.804 20 E CB -0.287 29.412 29.700 -0.002 0.000 0.740 20 E HN -0.340 8.019 8.360 -0.001 0.000 0.454 21 K N -0.735 119.663 120.400 -0.003 0.000 1.991 21 K HA -0.263 4.055 4.320 -0.004 0.000 0.207 21 K C 2.216 178.813 176.600 -0.004 0.000 1.045 21 K CA 3.137 59.422 56.287 -0.003 0.000 0.937 21 K CB -0.008 32.490 32.500 -0.003 0.000 0.720 21 K HN -0.677 7.566 8.250 -0.002 0.005 0.438 22 T N 1.552 116.104 114.554 -0.003 0.000 2.803 22 T HA -0.395 3.953 4.350 -0.004 0.000 0.269 22 T C 2.007 176.705 174.700 -0.004 0.000 1.052 22 T CA 4.715 66.813 62.100 -0.003 0.000 1.136 22 T CB -0.396 68.471 68.868 -0.003 0.000 0.864 22 T HN 0.310 8.436 8.240 -0.003 0.112 0.467 23 K N 0.346 120.744 120.400 -0.003 0.000 2.217 23 K HA -0.256 4.062 4.320 -0.003 0.000 0.202 23 K C 1.940 178.538 176.600 -0.004 0.000 1.051 23 K CA 2.776 59.061 56.287 -0.003 0.000 0.952 23 K CB -0.131 32.367 32.500 -0.002 0.000 0.736 23 K HN 0.539 8.657 8.250 -0.003 0.130 0.453 24 Q N -0.866 118.931 119.800 -0.004 0.000 2.331 24 Q HA -0.132 4.206 4.340 -0.004 0.000 0.203 24 Q C 2.132 178.129 176.000 -0.005 0.000 0.944 24 Q CA 2.257 58.057 55.803 -0.004 0.000 0.892 24 Q CB 0.077 28.813 28.738 -0.004 0.000 0.983 24 Q HN -0.388 7.736 8.270 -0.004 0.144 0.482 25 G N -0.155 108.642 108.800 -0.005 0.000 2.394 25 G HA2 -0.194 3.762 3.960 -0.007 0.000 0.214 25 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.214 25 G C 1.038 175.934 174.900 -0.007 0.000 1.176 25 G CA 2.198 47.294 45.100 -0.006 0.000 0.786 25 G HN 0.119 8.274 8.290 -0.005 0.132 0.533 26 V N -0.878 119.033 119.914 -0.006 0.000 2.490 26 V HA -0.429 3.687 4.120 -0.007 0.000 0.250 26 V C 1.274 177.364 176.094 -0.006 0.000 1.061 26 V CA 2.699 64.995 62.300 -0.006 0.000 1.064 26 V CB -1.770 30.050 31.823 -0.005 0.000 0.670 26 V HN -0.603 7.584 8.190 -0.005 0.000 0.461 27 A N 0.803 123.620 122.820 -0.006 0.000 1.865 27 A HA -0.418 3.899 4.320 -0.005 0.000 0.217 27 A C 2.017 179.597 177.584 -0.007 0.000 1.191 27 A CA 3.348 55.382 52.037 -0.006 0.000 0.623 27 A CB -0.907 18.090 19.000 -0.005 0.000 0.826 27 A HN -0.525 7.604 8.150 -0.005 0.017 0.444 28 E N -1.791 118.405 120.200 -0.007 0.000 2.106 28 E HA -0.364 3.981 4.350 -0.008 0.000 0.192 28 E C 2.467 179.061 176.600 -0.010 0.000 0.984 28 E CA 2.475 58.870 56.400 -0.008 0.000 0.806 28 E CB -0.012 29.683 29.700 -0.008 0.000 0.750 28 E HN -0.698 7.658 8.360 -0.007 0.000 0.458 29 A N -0.647 122.167 122.820 -0.010 0.000 1.908 29 A HA -0.293 4.019 4.320 -0.013 0.000 0.218 29 A C 1.793 179.370 177.584 -0.012 0.000 1.181 29 A CA 2.988 55.018 52.037 -0.012 0.000 0.627 29 A CB -0.917 18.077 19.000 -0.011 0.000 0.818 29 A HN 0.054 8.121 8.150 -0.009 0.078 0.445 30 A N -1.277 121.536 122.820 -0.010 0.000 1.859 30 A HA -0.413 3.901 4.320 -0.011 0.000 0.217 30 A C 2.048 179.625 177.584 -0.012 0.000 1.198 30 A CA 3.188 55.219 52.037 -0.010 0.000 0.629 30 A CB -0.749 18.246 19.000 -0.008 0.000 0.830 30 A HN 0.287 8.432 8.150 -0.009 0.000 0.446 31 G N -3.174 105.620 108.800 -0.010 0.000 2.462 31 G HA2 -0.399 3.555 3.960 -0.010 0.000 0.220 31 G HA3 -0.399 3.556 3.960 -0.009 0.000 0.220 31 G C 1.262 176.153 174.900 -0.014 0.000 1.121 31 G CA 1.522 46.615 45.100 -0.010 0.000 0.758 31 G HN -0.501 7.784 8.290 -0.009 0.000 0.559 32 K N 1.626 122.017 120.400 -0.015 0.000 2.031 32 K HA -0.252 4.057 4.320 -0.019 0.000 0.205 32 K C 2.236 178.820 176.600 -0.026 0.000 1.049 32 K CA 3.013 59.289 56.287 -0.019 0.000 0.939 32 K CB 0.113 32.602 32.500 -0.018 0.000 0.717 32 K HN -0.228 7.877 8.250 -0.014 0.137 0.438 33 T N 1.672 116.211 114.554 -0.024 0.000 2.962 33 T HA -0.380 3.947 4.350 -0.037 0.000 0.270 33 T C 1.430 176.111 174.700 -0.032 0.000 1.088 33 T CA 4.158 66.240 62.100 -0.030 0.000 1.127 33 T CB -0.285 68.568 68.868 -0.024 0.000 0.883 33 T HN 0.174 8.402 8.240 -0.020 0.000 0.493 34 K N 0.559 120.944 120.400 -0.025 0.000 2.097 34 K HA -0.330 3.978 4.320 -0.020 0.000 0.206 34 K C 1.753 178.336 176.600 -0.028 0.000 1.049 34 K CA 3.186 59.461 56.287 -0.022 0.000 0.933 34 K CB -0.064 32.428 32.500 -0.014 0.000 0.717 34 K HN -0.476 7.616 8.250 -0.021 0.146 0.442 35 E N -2.056 118.125 120.200 -0.032 0.000 2.299 35 E HA -0.159 4.174 4.350 -0.029 0.000 0.193 35 E C 0.924 177.481 176.600 -0.071 0.000 0.998 35 E CA 0.886 57.263 56.400 -0.038 0.000 0.851 35 E CB 0.000 29.683 29.700 -0.029 0.000 0.795 35 E HN -0.670 7.566 8.360 -0.029 0.107 0.492 36 G N -1.550 107.203 108.800 -0.078 0.000 2.480 36 G HA2 -0.228 3.651 3.960 -0.135 0.000 0.216 36 G HA3 -0.228 3.672 3.960 -0.100 0.000 0.216 36 G C 1.194 175.986 174.900 -0.180 0.000 1.200 36 G CA 1.822 46.849 45.100 -0.121 0.000 0.782 36 G HN -0.710 7.390 8.290 -0.059 0.155 0.554 37 V N -3.389 116.451 119.914 -0.123 0.000 2.469 37 V HA -0.273 3.759 4.120 -0.146 0.000 0.251 37 V C 0.137 176.156 176.094 -0.124 0.000 1.064 37 V CA 1.655 63.885 62.300 -0.117 0.000 1.066 37 V CB -0.059 31.737 31.823 -0.045 0.000 0.667 37 V HN -0.871 7.269 8.190 -0.084 0.000 0.461 38 L N -0.642 120.528 121.223 -0.089 0.000 2.278 38 L HA -0.029 4.343 4.340 0.055 0.000 0.287 38 L C -1.092 175.744 176.870 -0.058 0.000 1.072 38 L CA -0.407 54.422 54.840 -0.018 0.000 0.819 38 L CB 0.391 42.453 42.059 0.004 0.000 1.176 38 L HN -0.831 7.227 8.230 -0.082 0.123 0.435 39 Y N 5.367 125.668 120.300 0.002 0.000 2.385 39 Y HA -0.063 4.489 4.550 0.003 0.000 0.346 39 Y C 0.368 176.270 175.900 0.003 0.000 1.270 39 Y CA 1.213 59.315 58.100 0.003 0.000 1.472 39 Y CB 0.775 39.237 38.460 0.003 0.000 1.354 39 Y HN -0.107 8.376 8.280 0.338 0.000 0.611 40 V N 2.535 122.545 119.914 0.160 0.000 2.629 40 V HA 0.128 4.299 4.120 0.085 0.000 0.263 40 V C 0.422 176.569 176.094 0.089 0.000 0.959 40 V CA -0.358 61.996 62.300 0.090 0.000 0.869 40 V CB 0.474 32.322 31.823 0.042 0.000 1.060 40 V HN 0.312 8.619 8.190 0.194 0.000 0.474 41 G N 3.946 112.796 108.800 0.084 0.000 2.591 41 G HA2 -0.379 3.623 3.960 0.070 0.000 0.218 41 G HA3 -0.379 3.608 3.960 0.045 0.000 0.218 41 G C 0.156 175.084 174.900 0.045 0.000 1.113 41 G CA 2.393 47.529 45.100 0.060 0.000 0.740 41 G HN 0.424 8.765 8.290 0.086 0.000 0.569 42 S N -1.008 114.718 115.700 0.043 0.000 2.371 42 S HA -0.159 4.328 4.470 0.029 0.000 0.221 42 S C 0.512 175.133 174.600 0.035 0.000 1.036 42 S CA 1.581 59.801 58.200 0.033 0.000 0.965 42 S CB 0.291 63.508 63.200 0.028 0.000 0.845 42 S HN -0.417 7.816 8.310 0.047 0.106 0.475 43 K N 2.242 122.664 120.400 0.037 0.000 2.142 43 K HA 0.028 4.368 4.320 0.034 0.000 0.250 43 K C -0.510 176.114 176.600 0.040 0.000 1.148 43 K CA -0.269 56.038 56.287 0.033 0.000 1.040 43 K CB -0.638 31.875 32.500 0.021 0.000 1.569 43 K HN -0.557 7.716 8.250 0.038 0.000 0.361 44 T N 5.716 120.295 114.554 0.041 0.000 2.881 44 T HA 0.147 4.528 4.350 0.051 0.000 0.278 44 T C 0.834 175.558 174.700 0.039 0.000 0.982 44 T CA -0.727 61.398 62.100 0.043 0.000 0.989 44 T CB 1.649 70.538 68.868 0.036 0.000 1.058 44 T HN -0.420 7.843 8.240 0.039 0.000 0.529 45 K N 2.596 123.018 120.400 0.037 0.000 2.001 45 K HA -0.443 3.895 4.320 0.031 0.000 0.214 45 K C 2.206 178.827 176.600 0.035 0.000 1.050 45 K CA 4.266 60.572 56.287 0.033 0.000 0.934 45 K CB -0.380 32.138 32.500 0.030 0.000 0.718 45 K HN 0.404 8.678 8.250 0.040 0.000 0.443 46 E N -1.979 118.240 120.200 0.033 0.000 2.171 46 E HA -0.316 4.055 4.350 0.036 0.000 0.197 46 E C 2.123 178.758 176.600 0.058 0.000 0.997 46 E CA 2.912 59.333 56.400 0.035 0.000 0.810 46 E CB -0.566 29.146 29.700 0.020 0.000 0.738 46 E HN 0.439 8.816 8.360 0.029 0.000 0.467 47 G N -2.033 106.801 108.800 0.057 0.000 2.408 47 G HA2 -0.196 3.831 3.960 0.113 0.000 0.217 47 G HA3 -0.196 3.803 3.960 0.066 0.000 0.217 47 G C 1.416 176.368 174.900 0.086 0.000 1.150 47 G CA 1.886 47.036 45.100 0.083 0.000 0.776 47 G HN -0.284 7.901 8.290 0.044 0.132 0.542 48 V N 3.548 123.495 119.914 0.054 0.000 2.307 48 V HA -0.428 3.706 4.120 0.024 0.000 0.245 48 V C 1.516 177.633 176.094 0.039 0.000 1.045 48 V CA 2.835 65.155 62.300 0.034 0.000 1.024 48 V CB -0.145 31.691 31.823 0.022 0.000 0.651 48 V HN -0.530 7.588 8.190 0.047 0.100 0.449 49 V N -0.183 119.762 119.914 0.052 0.000 2.392 49 V HA -0.611 3.529 4.120 0.034 0.000 0.249 49 V C 1.758 177.904 176.094 0.086 0.000 1.059 49 V CA 4.630 66.963 62.300 0.055 0.000 1.051 49 V CB -0.266 31.590 31.823 0.055 0.000 0.658 49 V HN -0.238 7.983 8.190 0.052 0.000 0.455 50 H N -1.088 117.984 119.070 0.003 0.000 2.462 50 H HA -0.149 4.408 4.556 0.002 0.000 0.292 50 H C 1.624 176.953 175.328 0.002 0.000 1.049 50 H CA 2.892 58.942 56.048 0.002 0.000 1.334 50 H CB -0.200 29.563 29.762 0.003 0.000 1.404 50 H HN -0.408 7.894 8.280 0.184 0.089 0.544 51 G N -0.956 107.791 108.800 -0.089 0.000 2.464 51 G HA2 -0.281 3.536 3.960 -0.237 0.000 0.214 51 G HA3 -0.281 3.635 3.960 -0.073 0.000 0.214 51 G C 1.036 175.861 174.900 -0.125 0.000 1.218 51 G CA 1.868 46.881 45.100 -0.145 0.000 0.794 51 G HN -0.472 7.683 8.290 0.022 0.148 0.542 52 V N -0.778 119.098 119.914 -0.063 0.000 2.469 52 V HA -0.475 3.617 4.120 -0.046 0.000 0.251 52 V C 1.499 177.562 176.094 -0.053 0.000 1.064 52 V CA 3.089 65.362 62.300 -0.046 0.000 1.066 52 V CB -1.489 30.322 31.823 -0.020 0.000 0.667 52 V HN -0.393 7.775 8.190 -0.037 0.000 0.461 53 A N -0.888 121.896 122.820 -0.060 0.000 1.930 53 A HA -0.208 4.103 4.320 -0.016 0.000 0.217 53 A C 1.632 179.166 177.584 -0.084 0.000 1.175 53 A CA 3.106 55.118 52.037 -0.040 0.000 0.627 53 A CB -0.733 18.281 19.000 0.024 0.000 0.815 53 A HN -0.263 7.743 8.150 -0.059 0.108 0.443 54 T N 1.287 115.731 114.554 -0.184 0.000 2.851 54 T HA -0.224 4.052 4.350 -0.123 0.000 0.262 54 T C 2.114 176.757 174.700 -0.095 0.000 1.043 54 T CA 4.365 66.363 62.100 -0.170 0.000 1.140 54 T CB -0.054 68.646 68.868 -0.280 0.000 0.872 54 T HN -0.566 7.403 8.240 -0.254 0.119 0.446 55 V N 1.609 121.471 119.914 -0.087 0.000 2.720 55 V HA -0.466 3.623 4.120 -0.050 0.000 0.256 55 V C 0.430 176.501 176.094 -0.038 0.000 1.082 55 V CA 3.047 65.315 62.300 -0.054 0.000 1.101 55 V CB -0.930 30.865 31.823 -0.047 0.000 0.693 55 V HN 0.031 8.157 8.190 -0.106 0.000 0.479 56 A N -1.830 120.968 122.820 -0.037 0.000 2.066 56 A HA -0.179 4.129 4.320 -0.019 0.000 0.218 56 A C 1.726 179.299 177.584 -0.018 0.000 1.157 56 A CA 2.512 54.535 52.037 -0.022 0.000 0.670 56 A CB -0.770 18.220 19.000 -0.016 0.000 0.804 56 A HN -0.487 7.488 8.150 -0.047 0.147 0.453 57 E N -1.375 118.812 120.200 -0.022 0.000 2.076 57 E HA -0.277 4.068 4.350 -0.009 0.000 0.190 57 E C 2.399 178.990 176.600 -0.014 0.000 0.979 57 E CA 2.659 59.051 56.400 -0.014 0.000 0.807 57 E CB -0.106 29.586 29.700 -0.014 0.000 0.761 57 E HN -0.359 7.829 8.360 -0.032 0.153 0.454 58 K N -1.053 119.336 120.400 -0.019 0.000 2.103 58 K HA -0.213 4.100 4.320 -0.013 0.000 0.204 58 K C 2.456 179.048 176.600 -0.013 0.000 1.052 58 K CA 3.006 59.283 56.287 -0.016 0.000 0.945 58 K CB -0.053 32.435 32.500 -0.020 0.000 0.722 58 K HN -0.828 7.406 8.250 -0.026 0.000 0.443 59 T N 0.566 115.112 114.554 -0.015 0.000 2.802 59 T HA -0.351 3.992 4.350 -0.012 0.000 0.269 59 T C 1.599 176.293 174.700 -0.009 0.000 1.062 59 T CA 4.167 66.260 62.100 -0.012 0.000 1.133 59 T CB -0.558 68.302 68.868 -0.012 0.000 0.852 59 T HN -0.220 8.010 8.240 -0.018 0.000 0.485 60 K N 0.404 120.799 120.400 -0.008 0.000 2.062 60 K HA -0.196 4.121 4.320 -0.005 0.000 0.205 60 K C 2.350 178.947 176.600 -0.006 0.000 1.051 60 K CA 2.996 59.280 56.287 -0.006 0.000 0.941 60 K CB -0.215 32.282 32.500 -0.005 0.000 0.719 60 K HN -0.622 7.477 8.250 -0.009 0.145 0.440 61 E N -0.785 119.411 120.200 -0.006 0.000 2.274 61 E HA -0.276 4.071 4.350 -0.004 0.000 0.194 61 E C 2.283 178.879 176.600 -0.006 0.000 0.996 61 E CA 2.609 59.005 56.400 -0.005 0.000 0.840 61 E CB -0.225 29.472 29.700 -0.006 0.000 0.772 61 E HN -0.263 7.995 8.360 -0.007 0.097 0.491 62 Q N 0.447 120.243 119.800 -0.007 0.000 1.984 62 Q HA -0.197 4.139 4.340 -0.006 0.000 0.196 62 Q C 2.194 178.190 176.000 -0.006 0.000 0.975 62 Q CA 3.320 59.119 55.803 -0.007 0.000 0.827 62 Q CB 0.394 29.127 28.738 -0.008 0.000 0.894 62 Q HN -0.424 7.700 8.270 -0.008 0.141 0.438 63 V N -2.773 117.138 119.914 -0.006 0.000 2.453 63 V HA -0.475 3.642 4.120 -0.005 0.000 0.252 63 V C 1.728 177.819 176.094 -0.004 0.000 1.068 63 V CA 3.800 66.097 62.300 -0.005 0.000 1.070 63 V CB -0.835 30.985 31.823 -0.005 0.000 0.664 63 V HN -0.275 7.911 8.190 -0.006 0.000 0.461 64 T N -1.122 113.429 114.554 -0.004 0.000 2.737 64 T HA -0.447 3.901 4.350 -0.003 0.000 0.265 64 T C 2.145 176.843 174.700 -0.004 0.000 1.038 64 T CA 4.251 66.349 62.100 -0.004 0.000 1.144 64 T CB -0.668 68.198 68.868 -0.003 0.000 0.866 64 T HN -0.298 7.916 8.240 -0.005 0.023 0.434 65 N N 1.798 120.496 118.700 -0.004 0.000 2.106 65 N HA -0.219 4.519 4.740 -0.004 0.000 0.188 65 N C 2.512 178.020 175.510 -0.004 0.000 1.029 65 N CA 3.019 56.066 53.050 -0.004 0.000 0.848 65 N CB -0.043 38.441 38.487 -0.004 0.000 1.007 65 N HN -0.777 7.527 8.380 -0.004 0.074 0.423 66 V N 0.138 120.049 119.914 -0.005 0.000 2.719 66 V HA -0.330 3.787 4.120 -0.005 0.000 0.252 66 V C 1.299 177.390 176.094 -0.004 0.000 1.065 66 V CA 3.252 65.550 62.300 -0.005 0.000 1.086 66 V CB -0.230 31.590 31.823 -0.005 0.000 0.700 66 V HN 0.317 8.504 8.190 -0.005 0.000 0.467 67 G N -1.181 107.617 108.800 -0.004 0.000 2.503 67 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.221 67 G HA3 -0.337 3.648 3.960 -0.004 -0.027 0.221 67 G C 0.729 175.627 174.900 -0.004 0.000 1.131 67 G CA 2.622 47.720 45.100 -0.004 0.000 0.756 67 G HN 0.632 8.694 8.290 -0.004 0.226 0.572 68 G N -1.112 107.685 108.800 -0.004 0.000 2.572 68 G HA2 -0.097 3.861 3.960 -0.004 0.000 0.216 68 G HA3 -0.097 3.861 3.960 -0.004 0.000 0.216 68 G C 0.239 175.137 174.900 -0.004 0.000 1.133 68 G CA 0.359 45.457 45.100 -0.004 0.000 0.791 68 G HN -0.648 7.625 8.290 -0.004 0.015 0.538 69 A N 3.242 126.060 122.820 -0.004 0.000 1.878 69 A HA 0.208 4.525 4.320 -0.005 0.000 0.213 69 A C 1.872 179.453 177.584 -0.005 0.000 1.192 69 A CA 2.241 54.275 52.037 -0.005 0.000 0.619 69 A CB 0.108 19.105 19.000 -0.005 0.000 0.837 69 A HN 0.097 8.039 8.150 -0.004 0.206 0.446 70 V N -3.934 115.977 119.914 -0.005 0.000 2.392 70 V HA -0.432 3.685 4.120 -0.005 0.000 0.249 70 V C 1.673 177.764 176.094 -0.005 0.000 1.059 70 V CA 3.751 66.048 62.300 -0.005 0.000 1.051 70 V CB -1.256 30.564 31.823 -0.005 0.000 0.658 70 V HN -0.012 8.176 8.190 -0.005 0.000 0.455 71 V N 1.251 121.163 119.914 -0.004 0.000 2.307 71 V HA -0.414 3.703 4.120 -0.004 0.000 0.245 71 V C 2.033 178.124 176.094 -0.005 0.000 1.045 71 V CA 4.437 66.734 62.300 -0.004 0.000 1.024 71 V CB -0.797 31.024 31.823 -0.004 0.000 0.651 71 V HN -0.563 7.611 8.190 -0.004 0.013 0.449 72 T N -1.074 113.477 114.554 -0.005 0.000 2.821 72 T HA -0.289 4.058 4.350 -0.005 0.000 0.267 72 T C 2.180 176.877 174.700 -0.006 0.000 1.046 72 T CA 3.447 65.544 62.100 -0.005 0.000 1.139 72 T CB -0.767 68.098 68.868 -0.005 0.000 0.871 72 T HN -0.692 7.545 8.240 -0.005 0.000 0.454 73 G N 1.681 110.478 108.800 -0.006 0.000 2.433 73 G HA2 -0.305 3.651 3.960 -0.007 0.000 0.216 73 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.216 73 G C 0.986 175.882 174.900 -0.007 0.000 1.186 73 G CA 1.946 47.042 45.100 -0.006 0.000 0.779 73 G HN 0.101 8.388 8.290 -0.005 0.000 0.543 74 V N 2.666 122.576 119.914 -0.006 0.000 2.380 74 V HA -0.494 3.622 4.120 -0.006 0.000 0.251 74 V C 2.151 178.242 176.094 -0.006 0.000 1.063 74 V CA 3.974 66.270 62.300 -0.006 0.000 1.055 74 V CB -0.405 31.415 31.823 -0.005 0.000 0.657 74 V HN 0.070 8.257 8.190 -0.006 0.000 0.455 75 T N 1.091 115.641 114.554 -0.006 0.000 2.720 75 T HA -0.424 3.923 4.350 -0.006 0.000 0.268 75 T C 1.334 176.029 174.700 -0.007 0.000 1.037 75 T CA 5.155 67.251 62.100 -0.006 0.000 1.144 75 T CB -0.789 68.076 68.868 -0.006 0.000 0.864 75 T HN -0.390 7.753 8.240 -0.006 0.094 0.444 76 A N 0.766 123.582 122.820 -0.007 0.000 1.902 76 A HA -0.243 4.072 4.320 -0.008 0.000 0.217 76 A C 1.826 179.405 177.584 -0.009 0.000 1.181 76 A CA 2.803 54.835 52.037 -0.008 0.000 0.623 76 A CB -0.917 18.077 19.000 -0.009 0.000 0.818 76 A HN -0.445 7.600 8.150 -0.007 0.101 0.443 77 V N -1.237 118.671 119.914 -0.009 0.000 2.515 77 V HA -0.484 3.630 4.120 -0.011 0.000 0.250 77 V C 1.697 177.785 176.094 -0.009 0.000 1.058 77 V CA 3.483 65.778 62.300 -0.010 0.000 1.064 77 V CB -0.848 30.970 31.823 -0.009 0.000 0.675 77 V HN -0.425 7.682 8.190 -0.008 0.078 0.461 78 A N 0.183 122.998 122.820 -0.009 0.000 1.858 78 A HA -0.337 3.978 4.320 -0.008 0.000 0.216 78 A C 1.952 179.530 177.584 -0.009 0.000 1.190 78 A CA 3.268 55.300 52.037 -0.008 0.000 0.617 78 A CB -0.663 18.333 19.000 -0.007 0.000 0.827 78 A HN 0.141 8.172 8.150 -0.008 0.114 0.443 79 Q N -3.061 116.733 119.800 -0.009 0.000 2.369 79 Q HA -0.278 4.057 4.340 -0.009 0.000 0.206 79 Q C 2.544 178.537 176.000 -0.011 0.000 0.963 79 Q CA 2.537 58.334 55.803 -0.010 0.000 0.894 79 Q CB -0.079 28.654 28.738 -0.009 0.000 0.965 79 Q HN -0.427 7.838 8.270 -0.009 0.000 0.475 80 K N -0.240 120.153 120.400 -0.012 0.000 2.305 80 K HA -0.108 4.203 4.320 -0.014 0.000 0.199 80 K C 1.780 178.371 176.600 -0.014 0.000 1.047 80 K CA 2.449 58.728 56.287 -0.014 0.000 0.976 80 K CB -0.140 32.352 32.500 -0.014 0.000 0.765 80 K HN -0.551 7.519 8.250 -0.011 0.173 0.474 81 T N 2.230 116.776 114.554 -0.013 0.000 2.814 81 T HA -0.198 4.144 4.350 -0.014 0.000 0.254 81 T C 1.901 176.593 174.700 -0.014 0.000 1.037 81 T CA 4.561 66.653 62.100 -0.013 0.000 1.143 81 T CB 0.180 69.042 68.868 -0.011 0.000 0.866 81 T HN -0.381 7.700 8.240 -0.012 0.152 0.431 82 V N -1.006 118.901 119.914 -0.013 0.000 2.380 82 V HA -0.453 3.660 4.120 -0.013 0.000 0.251 82 V C 1.276 177.361 176.094 -0.015 0.000 1.063 82 V CA 3.979 66.271 62.300 -0.013 0.000 1.055 82 V CB -0.966 30.850 31.823 -0.011 0.000 0.657 82 V HN -0.726 7.457 8.190 -0.012 0.000 0.455 83 E N 0.438 120.629 120.200 -0.015 0.000 2.077 83 E HA -0.272 4.068 4.350 -0.016 0.000 0.193 83 E C 2.951 179.540 176.600 -0.019 0.000 0.989 83 E CA 2.418 58.808 56.400 -0.017 0.000 0.800 83 E CB -0.588 29.102 29.700 -0.016 0.000 0.746 83 E HN -0.711 7.630 8.360 -0.014 0.010 0.452 84 G N -1.984 106.804 108.800 -0.019 0.000 2.462 84 G HA2 -0.229 3.717 3.960 -0.023 0.000 0.220 84 G HA3 -0.229 3.719 3.960 -0.021 0.000 0.220 84 G C 0.527 175.413 174.900 -0.023 0.000 1.121 84 G CA 1.343 46.431 45.100 -0.022 0.000 0.758 84 G HN -0.395 7.806 8.290 -0.018 0.079 0.559 85 A N 1.575 124.382 122.820 -0.022 0.000 1.940 85 A HA -0.227 4.078 4.320 -0.025 0.000 0.219 85 A C 1.994 179.562 177.584 -0.028 0.000 1.176 85 A CA 2.622 54.645 52.037 -0.024 0.000 0.631 85 A CB -0.837 18.151 19.000 -0.020 0.000 0.814 85 A HN -0.550 7.430 8.150 -0.019 0.158 0.446 86 G N -2.925 105.860 108.800 -0.026 0.000 2.469 86 G HA2 -0.464 3.480 3.960 -0.028 0.000 0.219 86 G HA3 -0.464 3.481 3.960 -0.025 0.000 0.219 86 G C 1.198 176.077 174.900 -0.035 0.000 1.150 86 G CA 2.028 47.111 45.100 -0.028 0.000 0.763 86 G HN 0.068 8.222 8.290 -0.023 0.122 0.561 87 S N 1.032 116.712 115.700 -0.034 0.000 2.370 87 S HA -0.279 4.167 4.470 -0.039 0.000 0.226 87 S C 2.225 176.794 174.600 -0.051 0.000 1.033 87 S CA 2.946 61.122 58.200 -0.039 0.000 1.011 87 S CB -0.261 62.919 63.200 -0.033 0.000 0.852 87 S HN -0.604 7.598 8.310 -0.030 0.091 0.457 88 I N 0.916 121.457 120.570 -0.048 0.000 2.226 88 I HA -0.450 3.681 4.170 -0.064 0.000 0.245 88 I C 1.293 177.363 176.117 -0.078 0.000 1.100 88 I CA 2.808 64.072 61.300 -0.059 0.000 1.374 88 I CB -0.319 37.654 38.000 -0.045 0.000 1.057 88 I HN -0.905 7.188 8.210 -0.040 0.093 0.413 89 A N -0.977 121.803 122.820 -0.066 0.000 1.917 89 A HA -0.436 3.840 4.320 -0.073 0.000 0.219 89 A C 1.696 179.218 177.584 -0.104 0.000 1.182 89 A CA 3.292 55.285 52.037 -0.073 0.000 0.633 89 A CB -1.191 17.779 19.000 -0.049 0.000 0.819 89 A HN -0.008 8.034 8.150 -0.052 0.077 0.448 90 A N -1.776 120.986 122.820 -0.096 0.000 1.873 90 A HA -0.297 3.960 4.320 -0.105 0.000 0.215 90 A C 1.223 178.688 177.584 -0.198 0.000 1.186 90 A CA 2.647 54.615 52.037 -0.115 0.000 0.616 90 A CB -0.487 18.468 19.000 -0.076 0.000 0.823 90 A HN -0.591 7.421 8.150 -0.075 0.093 0.442 91 A N -2.602 120.107 122.820 -0.185 0.000 1.917 91 A HA -0.277 3.900 4.320 -0.239 0.000 0.219 91 A C 1.853 179.157 177.584 -0.467 0.000 1.182 91 A CA 2.568 54.455 52.037 -0.251 0.000 0.633 91 A CB -0.585 18.325 19.000 -0.150 0.000 0.819 91 A HN -0.445 7.560 8.150 -0.132 0.067 0.448 92 T N -1.461 112.875 114.554 -0.364 0.000 2.809 92 T HA -0.138 3.934 4.350 -0.464 0.000 0.260 92 T C 1.413 175.786 174.700 -0.544 0.000 1.039 92 T CA 2.761 64.616 62.100 -0.408 0.000 1.141 92 T CB 0.645 69.410 68.868 -0.172 0.000 0.869 92 T HN -0.437 7.656 8.240 -0.238 0.004 0.437 93 G N 1.969 110.574 108.800 -0.325 0.000 2.605 93 G HA2 0.058 3.980 3.960 -0.063 0.000 0.301 93 G HA3 0.058 3.963 3.960 -0.093 0.000 0.301 93 G C -1.057 173.721 174.900 -0.203 0.000 0.881 93 G CA -0.645 44.352 45.100 -0.172 0.000 1.553 93 G HN -0.024 8.000 8.290 -0.245 0.118 0.483 94 F N 3.391 123.342 119.950 0.001 0.000 2.595 94 F HA -0.303 4.226 4.527 0.002 0.000 0.359 94 F C 0.997 176.798 175.800 0.002 0.000 1.147 94 F CA -0.510 57.491 58.000 0.002 0.000 1.341 94 F CB 0.936 39.937 39.000 0.002 0.000 1.104 94 F HN -0.672 7.667 8.300 0.064 0.000 0.603 95 V N 0.418 120.430 119.914 0.162 0.000 2.484 95 V HA -0.246 3.910 4.120 0.060 0.000 0.276 95 V C -0.143 176.009 176.094 0.097 0.000 0.976 95 V CA 0.848 63.203 62.300 0.093 0.000 1.141 95 V CB -1.105 30.761 31.823 0.071 0.000 0.975 95 V HN 0.111 8.403 8.190 0.169 0.000 0.466 96 K N 9.178 129.626 120.400 0.079 0.000 2.457 96 K HA -0.212 4.154 4.320 0.076 0.000 0.269 96 K C -0.923 175.704 176.600 0.045 0.000 0.969 96 K CA 0.977 57.302 56.287 0.063 0.000 0.921 96 K CB 0.640 33.168 32.500 0.046 0.000 0.940 96 K HN 0.198 8.489 8.250 0.069 0.000 0.517 97 K N 1.217 121.636 120.400 0.032 0.000 2.729 97 K HA 0.126 4.459 4.320 0.022 0.000 0.269 97 K C -2.080 174.529 176.600 0.014 0.000 1.065 97 K CA -0.790 55.510 56.287 0.022 0.000 1.000 97 K CB 0.535 33.047 32.500 0.019 0.000 1.283 97 K HN -0.023 8.245 8.250 0.031 0.000 0.491 98 D N 4.842 125.250 120.400 0.013 0.000 2.359 98 D HA 0.062 4.707 4.640 0.008 0.000 0.230 98 D C -0.394 175.910 176.300 0.007 0.000 1.118 98 D CA 0.452 54.458 54.000 0.009 0.000 0.844 98 D CB -0.233 40.572 40.800 0.009 0.000 1.059 98 D HN 0.069 8.447 8.370 0.014 0.000 0.493 99 Q N 1.118 120.920 119.800 0.004 0.000 1.532 99 Q HA 0.031 4.373 4.340 0.003 0.000 0.153 99 Q C -0.647 175.353 176.000 0.001 0.000 0.638 99 Q CA -0.064 55.741 55.803 0.003 0.000 0.676 99 Q CB 0.517 29.257 28.738 0.003 0.000 1.145 99 Q HN 0.380 8.652 8.270 0.003 0.000 0.351 100 L N 1.550 122.773 121.223 -0.000 0.000 2.322 100 L HA 0.287 4.626 4.340 -0.002 0.000 0.269 100 L C 0.038 176.906 176.870 -0.003 0.000 1.012 100 L CA -0.264 54.574 54.840 -0.003 0.000 0.815 100 L CB 1.000 43.056 42.059 -0.005 0.000 1.295 100 L HN -0.192 8.038 8.230 0.000 0.000 0.438 101 G N -1.792 107.006 108.800 -0.004 0.000 3.443 101 G HA2 0.007 3.966 3.960 -0.003 0.000 0.252 101 G HA3 0.007 3.966 3.960 -0.002 0.000 0.252 101 G C -1.267 173.630 174.900 -0.005 0.000 1.015 101 G CA -0.150 44.948 45.100 -0.003 0.000 0.891 101 G HN 0.088 8.375 8.290 -0.004 0.000 0.510 102 K N -0.765 119.631 120.400 -0.007 0.000 5.760 102 K HA -0.215 4.100 4.320 -0.008 0.000 0.466 102 K C -1.824 174.772 176.600 -0.006 0.000 1.122 102 K CA 0.318 56.600 56.287 -0.008 0.000 1.299 102 K CB -0.460 32.034 32.500 -0.010 0.000 1.874 102 K HN -0.400 7.846 8.250 -0.006 0.000 0.355 103 N N 3.203 121.900 118.700 -0.005 0.000 2.726 103 N HA 0.093 4.830 4.740 -0.005 0.000 0.253 103 N C -0.560 174.948 175.510 -0.004 0.000 1.530 103 N CA -0.166 52.881 53.050 -0.004 0.000 0.772 103 N CB 0.876 39.361 38.487 -0.003 0.000 1.220 103 N HN 0.018 8.394 8.380 -0.005 0.000 0.508 104 E N 0.236 120.433 120.200 -0.005 0.000 2.072 104 E HA -0.149 4.198 4.350 -0.005 0.000 0.191 104 E C -0.503 176.094 176.600 -0.004 0.000 0.985 104 E CA 1.184 57.581 56.400 -0.005 0.000 0.801 104 E CB 0.180 29.877 29.700 -0.005 0.000 0.750 104 E HN 0.155 8.512 8.360 -0.006 0.000 0.452 105 E N -1.560 118.638 120.200 -0.004 0.000 3.786 105 E HA -0.023 4.325 4.350 -0.003 0.000 0.367 105 E C -0.496 176.102 176.600 -0.003 0.000 1.072 105 E CA 0.024 56.422 56.400 -0.003 0.000 0.852 105 E CB 0.692 30.390 29.700 -0.003 0.000 1.231 105 E HN -0.501 7.857 8.360 -0.004 0.000 0.510 106 G N 2.270 111.068 108.800 -0.002 0.000 3.375 106 G HA2 -0.069 3.890 3.960 -0.003 0.000 0.247 106 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.247 106 G C -0.719 174.180 174.900 -0.002 0.000 1.343 106 G CA -0.286 44.813 45.100 -0.002 0.000 1.368 106 G HN 0.589 8.877 8.290 -0.002 0.000 0.549 107 A N 0.010 122.828 122.820 -0.002 0.000 2.519 107 A HA -0.171 4.147 4.320 -0.002 0.000 0.297 107 A C -1.340 176.243 177.584 -0.002 0.000 1.472 107 A CA 0.014 52.050 52.037 -0.002 0.000 0.739 107 A CB -1.181 17.818 19.000 -0.002 0.000 1.096 107 A HN -0.407 7.607 8.150 -0.003 0.134 0.414 108 P HA 0.074 4.493 4.420 -0.001 0.000 0.225 108 P C -0.709 176.591 177.300 -0.001 0.000 1.768 108 P CA -0.487 62.613 63.100 -0.001 0.000 0.943 108 P CB -1.284 30.415 31.700 -0.001 0.000 1.936 109 Q N 1.441 121.241 119.800 -0.001 0.000 1.073 109 Q HA -0.266 4.073 4.340 -0.001 0.000 0.759 109 Q C 0.815 176.815 176.000 -0.000 0.000 0.907 109 Q CA 1.827 57.629 55.803 -0.001 0.000 0.889 109 Q CB 0.359 29.096 28.738 -0.001 0.000 0.934 109 Q HN -0.052 8.150 8.270 -0.001 0.068 0.276 110 E N -3.825 116.375 120.200 0.000 0.000 2.058 110 E HA 0.009 4.360 4.350 0.001 0.000 0.189 110 E C -1.108 175.493 176.600 0.001 0.000 0.942 110 E CA 0.373 56.773 56.400 0.001 0.000 1.323 110 E CB 0.873 30.574 29.700 0.001 0.000 3.151 110 E HN 0.242 8.602 8.360 -0.000 0.000 0.878 111 G N -1.005 107.796 108.800 0.001 0.000 2.548 111 G HA2 0.231 4.192 3.960 0.001 0.000 0.301 111 G HA3 0.231 4.192 3.960 0.001 0.000 0.301 111 G C -0.893 174.008 174.900 0.000 0.000 1.349 111 G CA 0.111 45.211 45.100 0.001 0.000 0.792 111 G HN -0.536 7.754 8.290 0.000 0.000 0.481 112 I N -3.483 117.087 120.570 0.000 0.000 2.406 112 I HA 0.027 4.197 4.170 -0.000 0.000 0.249 112 I C 0.218 176.334 176.117 -0.001 0.000 1.122 112 I CA 0.411 61.711 61.300 -0.000 0.000 1.431 112 I CB 0.075 38.075 38.000 0.000 0.000 1.087 112 I HN -0.018 8.192 8.210 0.001 0.000 0.424 113 L N -0.523 120.699 121.223 -0.001 0.000 2.473 113 L HA 0.086 4.425 4.340 -0.002 0.000 0.268 113 L C 0.137 177.006 176.870 -0.002 0.000 1.215 113 L CA -0.572 54.267 54.840 -0.002 0.000 0.823 113 L CB 0.512 42.570 42.059 -0.002 0.000 1.099 113 L HN -0.696 7.534 8.230 -0.000 0.000 0.483 114 E N -1.514 118.684 120.200 -0.003 0.000 2.492 114 E HA -0.328 4.021 4.350 -0.003 0.000 0.204 114 E C 0.025 176.624 176.600 -0.003 0.000 1.073 114 E CA 1.183 57.581 56.400 -0.003 0.000 0.887 114 E CB 0.164 29.861 29.700 -0.004 0.000 0.813 114 E HN 0.085 8.443 8.360 -0.004 0.000 0.562 115 D N -3.103 117.295 120.400 -0.003 0.000 2.870 115 D HA -0.244 4.395 4.640 -0.002 0.000 0.228 115 D C -1.267 175.031 176.300 -0.004 0.000 1.147 115 D CA 1.178 55.176 54.000 -0.002 0.000 0.757 115 D CB -0.767 40.032 40.800 -0.001 0.000 1.091 115 D HN -0.044 8.199 8.370 -0.003 0.125 0.429 116 M N -1.932 117.664 119.600 -0.005 0.000 3.002 116 M HA 0.289 4.766 4.480 -0.006 0.000 0.398 116 M C -1.940 174.354 176.300 -0.010 0.000 1.366 116 M CA -1.988 53.308 55.300 -0.007 0.000 0.824 116 M CB 0.586 33.182 32.600 -0.007 0.000 1.414 116 M HN -0.401 7.871 8.290 -0.005 0.016 0.501 117 P HA 0.034 4.443 4.420 -0.017 0.000 0.233 117 P C -0.579 176.709 177.300 -0.021 0.000 1.167 117 P CA -0.106 62.985 63.100 -0.015 0.000 0.770 117 P CB -0.153 31.539 31.700 -0.013 0.000 0.837 118 V N 1.032 120.937 119.914 -0.016 0.000 2.644 118 V HA -0.275 3.833 4.120 -0.020 0.000 0.305 118 V C -0.851 175.229 176.094 -0.024 0.000 1.053 118 V CA 0.135 62.425 62.300 -0.018 0.000 1.186 118 V CB 0.360 32.177 31.823 -0.010 0.000 0.895 118 V HN -0.470 7.651 8.190 -0.011 0.063 0.490 119 D N 10.897 131.278 120.400 -0.032 0.000 2.232 119 D HA 0.433 5.054 4.640 -0.032 0.000 0.242 119 D C -1.029 175.256 176.300 -0.026 0.000 1.093 119 D CA -1.887 52.092 54.000 -0.036 0.000 0.845 119 D CB 1.556 42.322 40.800 -0.056 0.000 1.124 119 D HN -0.251 8.098 8.370 -0.036 0.000 0.467 120 P HA -0.014 4.399 4.420 -0.012 0.000 0.233 120 P C -0.222 177.070 177.300 -0.014 0.000 1.167 120 P CA 0.994 64.085 63.100 -0.014 0.000 0.770 120 P CB 0.240 31.932 31.700 -0.012 0.000 0.837 121 D N -1.845 118.544 120.400 -0.018 0.000 2.144 121 D HA -0.183 4.451 4.640 -0.011 0.000 0.199 121 D C 0.117 176.411 176.300 -0.010 0.000 0.984 121 D CA 1.420 55.411 54.000 -0.015 0.000 0.834 121 D CB -0.368 40.420 40.800 -0.020 0.000 0.955 121 D HN 0.449 8.748 8.370 -0.023 0.057 0.465 122 N N -4.016 114.677 118.700 -0.013 0.000 2.425 122 N HA -0.037 4.704 4.740 0.001 0.000 0.237 122 N C -0.471 175.038 175.510 -0.000 0.000 1.406 122 N CA -0.179 52.870 53.050 -0.002 0.000 1.198 122 N CB 1.850 40.342 38.487 0.008 0.000 1.331 122 N HN -0.769 7.588 8.380 -0.020 0.011 0.550 123 E N -0.331 119.864 120.200 -0.008 0.000 4.807 123 E HA -0.531 3.870 4.350 -0.008 -0.056 0.171 123 E C -2.240 174.352 176.600 -0.013 0.000 1.266 123 E CA 3.387 59.784 56.400 -0.004 0.000 2.327 123 E CB -0.607 29.099 29.700 0.010 0.000 1.829 123 E HN 0.525 8.878 8.360 -0.012 0.000 0.414 124 A N -3.418 119.398 122.820 -0.007 0.000 5.139 124 A HA 0.300 4.542 4.320 -0.130 0.000 0.164 124 A C -0.452 177.093 177.584 -0.064 0.000 0.803 124 A CA -0.517 51.492 52.037 -0.047 0.000 1.038 124 A CB 0.104 19.153 19.000 0.082 0.000 2.123 124 A HN -0.098 7.956 8.150 0.012 0.103 0.998 125 Y N -0.434 119.874 120.300 0.012 0.000 2.006 125 Y HA -0.291 4.268 4.550 0.015 0.000 0.266 125 Y C 0.322 176.233 175.900 0.019 0.000 1.133 125 Y CA 2.645 60.755 58.100 0.016 0.000 1.098 125 Y CB 0.381 38.852 38.460 0.019 0.000 0.969 125 Y HN 0.160 8.616 8.280 0.295 0.000 0.482 126 E N -1.855 118.477 120.200 0.221 0.000 2.759 126 E HA 0.187 4.591 4.350 0.089 0.000 0.318 126 E C -1.202 175.452 176.600 0.090 0.000 1.093 126 E CA -0.971 55.502 56.400 0.121 0.000 0.762 126 E CB 0.300 30.071 29.700 0.119 0.000 1.543 126 E HN -0.431 8.096 8.360 0.279 0.000 0.381 127 M N 0.054 119.693 119.600 0.065 0.000 7.319 127 M HA -0.361 4.138 4.480 0.032 0.000 0.273 127 M C -2.808 173.524 176.300 0.053 0.000 0.480 127 M CA 1.360 56.685 55.300 0.042 0.000 1.311 127 M CB -1.731 30.881 32.600 0.020 0.000 0.421 127 M HN -0.471 7.854 8.290 0.058 0.000 0.240 128 P HA 0.065 4.510 4.420 0.041 0.000 0.270 128 P C -0.325 176.998 177.300 0.038 0.000 1.221 128 P CA 0.112 63.232 63.100 0.034 0.000 0.788 128 P CB 0.607 32.316 31.700 0.016 0.000 0.904 129 S N 0.477 116.195 115.700 0.030 0.000 2.370 129 S HA -0.412 4.064 4.470 0.009 0.000 0.226 129 S C 0.470 175.086 174.600 0.028 0.000 1.033 129 S CA 2.173 60.382 58.200 0.015 0.000 1.011 129 S CB 0.287 63.485 63.200 -0.003 0.000 0.852 129 S HN 0.068 8.394 8.310 0.028 0.000 0.457 130 E N 0.128 120.347 120.200 0.032 0.000 3.657 130 E HA -0.304 4.075 4.350 0.048 0.000 0.292 130 E C -0.513 176.124 176.600 0.062 0.000 1.536 130 E CA 1.535 57.966 56.400 0.051 0.000 2.225 130 E CB -0.931 28.804 29.700 0.058 0.000 1.996 130 E HN -0.124 8.251 8.360 0.025 0.000 0.444 131 E N 1.420 121.677 120.200 0.095 0.000 3.575 131 E HA 0.121 4.509 4.350 0.064 0.000 0.201 131 E C -0.094 176.575 176.600 0.116 0.000 0.999 131 E CA -0.585 55.866 56.400 0.086 0.000 1.315 131 E CB 0.168 29.910 29.700 0.070 0.000 1.146 131 E HN 0.091 8.530 8.360 0.131 0.000 0.453 132 G N 0.484 109.364 108.800 0.133 0.000 3.639 132 G HA2 -0.578 3.482 3.960 0.166 0.000 0.224 132 G HA3 -0.578 3.508 3.960 0.209 0.000 0.224 132 G C 0.095 175.089 174.900 0.156 0.000 1.339 132 G CA 1.648 46.846 45.100 0.163 0.000 0.933 132 G HN 0.113 8.470 8.290 0.112 0.000 0.568 133 Y N 1.202 121.489 120.300 -0.022 0.000 2.709 133 Y HA -0.563 3.963 4.550 -0.040 0.000 0.481 133 Y C -1.715 174.096 175.900 -0.148 0.000 1.059 133 Y CA 3.221 61.285 58.100 -0.060 0.000 3.016 133 Y CB -0.421 38.012 38.460 -0.046 0.000 1.024 133 Y HN 0.289 8.548 8.280 0.116 0.090 0.589 134 Q N -0.908 118.971 119.800 0.131 0.000 2.313 134 Q HA 0.211 4.320 4.340 -0.386 0.000 0.260 134 Q C -2.419 173.458 176.000 -0.205 0.000 0.972 134 Q CA -0.395 55.328 55.803 -0.133 0.000 0.886 134 Q CB 2.003 30.774 28.738 0.055 0.000 1.373 134 Q HN -0.045 8.333 8.270 0.215 0.020 0.416 135 D N 1.593 121.719 120.400 -0.456 0.000 2.184 135 D HA -0.012 4.578 4.640 -0.084 0.000 0.508 135 D C -1.163 175.077 176.300 -0.101 0.000 0.947 135 D CA 0.622 54.510 54.000 -0.186 0.000 1.032 135 D CB 1.911 42.706 40.800 -0.009 0.000 1.460 135 D HN 0.175 8.023 8.370 -0.871 0.000 0.467 136 Y N -2.032 118.289 120.300 0.034 0.000 2.346 136 Y HA 0.309 4.873 4.550 0.022 0.000 0.332 136 Y C -0.089 175.823 175.900 0.019 0.000 0.985 136 Y CA -1.640 56.474 58.100 0.024 0.000 1.112 136 Y CB 1.193 39.664 38.460 0.020 0.000 1.170 136 Y HN -0.655 6.834 8.280 -1.318 0.000 0.447 137 E N 2.981 123.251 120.200 0.117 0.000 2.012 137 E HA -0.140 4.223 4.350 0.021 0.000 0.197 137 E C -1.084 175.588 176.600 0.120 0.000 1.007 137 E CA 1.207 57.650 56.400 0.072 0.000 0.816 137 E CB -1.465 28.267 29.700 0.053 0.000 0.762 137 E HN 0.607 9.037 8.360 0.116 0.000 0.451 138 P HA -0.000 4.466 4.420 0.078 0.000 0.271 138 P C -0.839 176.560 177.300 0.164 0.000 1.238 138 P CA -0.203 62.963 63.100 0.111 0.000 0.794 138 P CB 0.634 32.378 31.700 0.073 0.000 0.959 139 E N -2.141 118.117 120.200 0.097 0.000 2.209 139 E HA -0.280 4.153 4.350 0.140 0.000 0.196 139 E C 0.082 176.700 176.600 0.031 0.000 0.993 139 E CA 1.876 58.331 56.400 0.092 0.000 0.819 139 E CB -0.161 29.561 29.700 0.037 0.000 0.745 139 E HN 0.173 8.570 8.360 0.063 0.000 0.477 140 A N 0.000 122.794 122.820 -0.043 0.000 2.254 140 A HA 0.000 3.995 4.320 -0.542 0.000 0.244 140 A CA 0.000 51.891 52.037 -0.243 0.000 0.836 140 A CB 0.000 18.897 19.000 -0.172 0.000 0.831 140 A HN 0.000 8.121 8.150 0.006 0.033 0.486