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 2k3m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSDFDTERVS RAVAAALVGP GGVALVVKVC AGLPGVIHTP ARRGFFRCNP DATA SEQUENCE ERIQIGDWRY EVAHDGRLLA AHMVNGIVIA EDALIAEAVG PHLARALGQI DATA SEQUENCE VCRYGATVIP NINAAIEVLG TGTDYRF 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 4.484 4.480 0.007 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 S N -0.169 115.561 115.700 0.051 0.000 2.568 2 S HA 0.248 4.739 4.470 0.036 0.000 0.232 2 S C -1.303 173.331 174.600 0.056 0.000 0.975 2 S CA 0.405 58.631 58.200 0.044 0.000 0.949 2 S CB 0.847 64.065 63.200 0.031 0.000 0.829 2 S HN 0.442 8.785 8.310 0.055 0.000 0.479 3 D N -0.584 119.872 120.400 0.093 0.000 2.729 3 D HA 0.157 4.840 4.640 0.073 0.000 0.140 3 D C -2.405 173.995 176.300 0.166 0.000 1.073 3 D CA -0.057 53.998 54.000 0.091 0.000 1.511 3 D CB -0.013 40.817 40.800 0.050 0.000 1.590 3 D HN -0.160 8.201 8.370 0.118 0.080 0.741 4 F N 5.002 124.951 119.950 -0.001 0.000 2.608 4 F HA 0.212 4.738 4.527 -0.001 0.000 0.309 4 F C -2.246 173.554 175.800 -0.000 0.000 1.103 4 F CA 0.119 58.119 58.000 -0.001 0.000 0.954 4 F CB 2.423 41.423 39.000 -0.001 0.000 1.267 4 F HN -0.463 7.947 8.300 0.184 0.000 0.444 5 D N 3.699 123.620 120.400 -0.799 0.000 2.655 5 D HA 0.191 4.784 4.640 -0.079 0.000 0.229 5 D C -1.751 174.247 176.300 -0.502 0.000 1.229 5 D CA -1.248 52.525 54.000 -0.378 0.000 0.807 5 D CB 2.367 43.038 40.800 -0.216 0.000 1.514 5 D HN 0.200 7.578 8.370 -1.654 0.000 0.444 6 T N -0.679 113.785 114.554 -0.150 0.000 2.667 6 T HA -0.126 4.201 4.350 -0.038 0.000 0.305 6 T C 1.056 175.690 174.700 -0.111 0.000 1.022 6 T CA -0.565 61.492 62.100 -0.071 0.000 0.995 6 T CB 0.945 69.825 68.868 0.021 0.000 1.026 6 T HN -0.079 8.132 8.240 -0.048 0.000 0.527 7 E N 2.305 122.471 120.200 -0.058 0.000 2.023 7 E HA -0.396 3.909 4.350 -0.075 0.000 0.196 7 E C 2.434 179.007 176.600 -0.046 0.000 1.003 7 E CA 4.016 60.384 56.400 -0.053 0.000 0.809 7 E CB 0.058 29.746 29.700 -0.021 0.000 0.755 7 E HN 0.450 8.797 8.360 -0.022 0.000 0.449 8 R N -1.630 118.853 120.500 -0.028 0.000 2.115 8 R HA -0.278 4.051 4.340 -0.019 0.000 0.239 8 R C 2.112 178.393 176.300 -0.032 0.000 1.133 8 R CA 3.502 59.589 56.100 -0.022 0.000 0.935 8 R CB -0.782 29.511 30.300 -0.011 0.000 0.853 8 R HN 0.176 8.434 8.270 -0.019 0.000 0.433 9 V N -1.663 118.227 119.914 -0.039 0.000 2.295 9 V HA -0.303 3.796 4.120 -0.035 0.000 0.246 9 V C 2.372 178.422 176.094 -0.072 0.000 1.049 9 V CA 3.463 65.734 62.300 -0.049 0.000 1.024 9 V CB -0.549 31.245 31.823 -0.048 0.000 0.648 9 V HN -0.231 7.944 8.190 -0.034 -0.005 0.447 10 S N 0.098 115.732 115.700 -0.108 0.000 2.336 10 S HA -0.265 4.126 4.470 -0.132 0.000 0.214 10 S C 2.221 176.772 174.600 -0.081 0.000 1.032 10 S CA 3.971 62.094 58.200 -0.128 0.000 1.001 10 S CB -0.233 62.850 63.200 -0.195 0.000 0.953 10 S HN 0.771 8.815 8.310 -0.115 0.197 0.430 11 R N 2.129 122.589 120.500 -0.067 0.000 2.070 11 R HA -0.288 4.026 4.340 -0.042 0.000 0.232 11 R C 1.961 178.243 176.300 -0.030 0.000 1.138 11 R CA 3.285 59.359 56.100 -0.043 0.000 0.936 11 R CB -0.320 29.960 30.300 -0.033 0.000 0.839 11 R HN 0.215 8.349 8.270 -0.074 0.091 0.429 12 A N -1.261 121.543 122.820 -0.027 0.000 1.903 12 A HA -0.283 4.029 4.320 -0.013 0.000 0.219 12 A C 2.366 179.939 177.584 -0.019 0.000 1.191 12 A CA 3.237 55.263 52.037 -0.018 0.000 0.638 12 A CB -1.124 17.867 19.000 -0.016 0.000 0.823 12 A HN -0.379 7.753 8.150 -0.030 0.000 0.451 13 V N -1.019 118.879 119.914 -0.027 0.000 2.261 13 V HA -0.496 3.612 4.120 -0.019 0.000 0.246 13 V C 2.222 178.302 176.094 -0.023 0.000 1.047 13 V CA 3.406 65.691 62.300 -0.026 0.000 1.015 13 V CB -0.783 31.019 31.823 -0.034 0.000 0.642 13 V HN -0.688 7.485 8.190 -0.033 -0.002 0.446 14 A N -0.288 122.515 122.820 -0.029 0.000 1.841 14 A HA -0.369 3.939 4.320 -0.020 0.000 0.216 14 A C 1.862 179.443 177.584 -0.005 0.000 1.199 14 A CA 3.477 55.501 52.037 -0.021 0.000 0.621 14 A CB -1.091 17.892 19.000 -0.029 0.000 0.835 14 A HN 0.736 8.676 8.150 -0.039 0.186 0.445 15 A N -1.520 121.298 122.820 -0.004 0.000 1.873 15 A HA -0.394 3.939 4.320 0.022 0.000 0.218 15 A C 2.072 179.664 177.584 0.013 0.000 1.193 15 A CA 2.999 55.042 52.037 0.011 0.000 0.629 15 A CB -0.861 18.142 19.000 0.006 0.000 0.826 15 A HN 0.607 8.648 8.150 -0.012 0.102 0.447 16 A N -1.396 121.425 122.820 0.002 0.000 1.858 16 A HA -0.391 3.934 4.320 0.001 -0.004 0.216 16 A C 1.873 179.457 177.584 -0.000 0.000 1.190 16 A CA 2.919 54.955 52.037 -0.001 0.000 0.617 16 A CB -0.648 18.349 19.000 -0.005 0.000 0.827 16 A HN 0.179 8.225 8.150 -0.003 0.102 0.443 17 L N -1.294 119.928 121.223 -0.003 0.000 1.989 17 L HA -0.284 4.053 4.340 -0.005 0.000 0.211 17 L C 1.981 178.854 176.870 0.005 0.000 1.071 17 L CA 3.124 57.962 54.840 -0.004 0.000 0.749 17 L CB -0.183 41.870 42.059 -0.010 0.000 0.890 17 L HN 0.167 8.274 8.230 -0.006 0.120 0.431 18 V N -4.851 115.072 119.914 0.015 0.000 2.244 18 V HA -0.108 4.032 4.120 0.032 0.000 0.244 18 V C 1.278 177.402 176.094 0.049 0.000 1.042 18 V CA 2.064 64.387 62.300 0.038 0.000 1.006 18 V CB -0.391 31.461 31.823 0.050 0.000 0.641 18 V HN 0.250 8.310 8.190 0.010 0.136 0.446 19 G N -1.305 107.525 108.800 0.051 0.000 2.590 19 G HA2 0.124 4.252 3.960 0.030 0.000 0.276 19 G HA3 0.124 4.155 3.960 0.036 -0.049 0.276 19 G C -1.167 173.717 174.900 -0.026 0.000 1.337 19 G CA -0.786 44.329 45.100 0.025 0.000 1.030 19 G HN 0.181 8.389 8.290 0.050 0.112 0.534 20 P HA -0.011 4.377 4.420 -0.053 0.000 0.224 20 P C 1.316 178.601 177.300 -0.025 0.000 1.157 20 P CA 1.267 64.337 63.100 -0.049 0.000 0.799 20 P CB 0.402 32.063 31.700 -0.065 0.000 0.809 21 G N -0.822 107.968 108.800 -0.016 0.000 2.480 21 G HA2 -0.319 3.635 3.960 -0.010 0.000 0.216 21 G HA3 -0.319 3.638 3.960 -0.006 0.000 0.216 21 G C 1.155 176.050 174.900 -0.008 0.000 1.200 21 G CA 1.928 47.022 45.100 -0.010 0.000 0.782 21 G HN 0.463 8.708 8.290 -0.016 0.035 0.554 22 G N 1.365 110.161 108.800 -0.007 0.000 2.453 22 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.215 22 G HA3 -0.226 3.795 3.960 -0.006 -0.065 0.215 22 G C 1.364 176.260 174.900 -0.006 0.000 1.201 22 G CA 1.839 46.936 45.100 -0.006 0.000 0.784 22 G HN -0.464 7.736 8.290 -0.006 0.087 0.545 23 V N 2.913 122.823 119.914 -0.007 0.000 2.392 23 V HA -0.437 3.682 4.120 -0.002 0.000 0.249 23 V C 1.853 177.943 176.094 -0.006 0.000 1.059 23 V CA 3.496 65.793 62.300 -0.006 0.000 1.051 23 V CB -0.214 31.603 31.823 -0.009 0.000 0.658 23 V HN -0.559 7.626 8.190 -0.008 0.000 0.455 24 A N 0.295 123.109 122.820 -0.010 0.000 1.841 24 A HA -0.294 4.021 4.320 -0.009 0.000 0.216 24 A C 2.069 179.650 177.584 -0.004 0.000 1.199 24 A CA 3.351 55.383 52.037 -0.009 0.000 0.621 24 A CB -0.895 18.099 19.000 -0.011 0.000 0.835 24 A HN 0.537 8.449 8.150 -0.012 0.230 0.445 25 L N -2.102 119.119 121.223 -0.003 0.000 2.056 25 L HA -0.299 4.040 4.340 -0.001 0.000 0.207 25 L C 2.262 179.132 176.870 0.000 0.000 1.078 25 L CA 2.997 57.836 54.840 -0.001 0.000 0.749 25 L CB 0.080 42.138 42.059 -0.002 0.000 0.901 25 L HN -0.332 7.896 8.230 -0.005 0.000 0.433 26 V N -0.193 119.721 119.914 0.000 0.000 2.223 26 V HA -0.470 3.652 4.120 0.002 0.000 0.244 26 V C 1.942 178.040 176.094 0.006 0.000 1.045 26 V CA 4.981 67.282 62.300 0.003 0.000 1.000 26 V CB -0.624 31.200 31.823 0.002 0.000 0.635 26 V HN 0.273 8.463 8.190 -0.001 0.000 0.445 27 V N -0.776 119.142 119.914 0.007 0.000 2.407 27 V HA -0.502 3.628 4.120 0.016 0.000 0.248 27 V C 2.205 178.305 176.094 0.011 0.000 1.055 27 V CA 4.308 66.616 62.300 0.012 0.000 1.049 27 V CB -0.931 30.900 31.823 0.014 0.000 0.662 27 V HN -0.143 7.954 8.190 0.005 0.096 0.455 28 K N 0.625 121.029 120.400 0.006 0.000 1.985 28 K HA -0.270 4.054 4.320 0.007 0.000 0.210 28 K C 2.632 179.235 176.600 0.006 0.000 1.047 28 K CA 3.700 59.990 56.287 0.005 0.000 0.932 28 K CB -0.124 32.377 32.500 0.002 0.000 0.716 28 K HN -0.304 7.931 8.250 0.004 0.017 0.439 29 V N -0.972 118.945 119.914 0.005 0.000 2.295 29 V HA -0.485 3.637 4.120 0.004 0.000 0.246 29 V C 1.415 177.513 176.094 0.007 0.000 1.049 29 V CA 3.407 65.710 62.300 0.005 0.000 1.024 29 V CB 0.197 32.022 31.823 0.003 0.000 0.648 29 V HN -0.217 7.873 8.190 0.004 0.102 0.447 30 C N -1.882 117.423 119.300 0.008 0.000 2.496 30 C HA -0.244 4.221 4.460 0.009 0.000 0.281 30 C C 1.773 176.771 174.990 0.013 0.000 1.250 30 C CA 2.368 61.393 59.018 0.011 0.000 1.717 30 C CB -0.968 26.779 27.740 0.013 0.000 2.082 30 C HN 0.212 8.329 8.230 0.008 0.118 0.472 31 A N 0.114 122.943 122.820 0.016 0.000 1.845 31 A HA -0.143 4.190 4.320 0.021 0.000 0.215 31 A C 0.470 178.063 177.584 0.015 0.000 1.195 31 A CA 1.373 53.422 52.037 0.019 0.000 0.616 31 A CB 0.505 19.519 19.000 0.023 0.000 0.832 31 A HN 0.193 8.243 8.150 0.016 0.110 0.443 32 G N -1.627 107.180 108.800 0.012 0.000 2.851 32 G HA2 -0.181 3.859 3.960 0.006 0.000 0.272 32 G HA3 -0.181 3.783 3.960 0.008 0.000 0.272 32 G C -0.334 174.571 174.900 0.008 0.000 1.100 32 G CA -0.389 44.716 45.100 0.008 0.000 1.197 32 G HN -0.148 8.045 8.290 0.011 0.104 0.561 33 L N -0.036 121.191 121.223 0.007 0.000 2.238 33 L HA -0.171 4.170 4.340 0.002 0.000 0.705 33 L C -1.843 175.034 176.870 0.011 0.000 1.112 33 L CA -0.367 54.475 54.840 0.005 0.000 1.413 33 L CB -0.211 41.849 42.059 0.000 0.000 2.179 33 L HN -0.276 7.958 8.230 0.006 0.000 0.982 34 P HA -0.070 4.368 4.420 0.031 0.000 0.218 34 P C 0.407 177.721 177.300 0.024 0.000 1.148 34 P CA 1.097 64.210 63.100 0.022 0.000 0.822 34 P CB 0.507 32.216 31.700 0.015 0.000 0.784 35 G N -1.823 106.983 108.800 0.009 0.000 2.480 35 G HA2 -0.215 3.750 3.960 0.008 0.000 0.216 35 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.216 35 G C -0.384 174.515 174.900 -0.001 0.000 1.200 35 G CA 1.144 46.246 45.100 0.003 0.000 0.782 35 G HN 0.149 8.416 8.290 0.004 0.025 0.554 36 V N -3.912 115.996 119.914 -0.010 0.000 3.036 36 V HA -0.006 4.072 4.120 -0.069 0.000 0.308 36 V C -1.452 174.650 176.094 0.014 0.000 1.070 36 V CA -0.495 61.788 62.300 -0.029 0.000 1.056 36 V CB 1.177 32.980 31.823 -0.035 0.000 1.084 36 V HN -0.640 7.545 8.190 -0.008 0.000 0.471 37 I N -0.454 120.132 120.570 0.027 0.000 5.875 37 I HA -0.085 4.127 4.170 0.070 0.000 0.314 37 I C -2.561 173.738 176.117 0.304 0.000 1.849 37 I CA -0.051 61.311 61.300 0.104 0.000 1.904 37 I CB 0.045 38.097 38.000 0.087 0.000 3.393 37 I HN -0.248 7.937 8.210 -0.041 0.000 0.313 38 H N 8.273 127.336 119.070 -0.012 0.000 2.856 38 H HA 0.502 5.045 4.556 -0.021 0.000 0.355 38 H C -0.692 174.621 175.328 -0.025 0.000 1.079 38 H CA -0.578 55.458 56.048 -0.020 0.000 1.240 38 H CB 1.570 31.319 29.762 -0.022 0.000 1.701 38 H HN 0.077 8.457 8.280 0.167 0.000 0.527 39 T N 1.781 116.316 114.554 -0.032 0.000 2.856 39 T HA 0.369 4.716 4.350 -0.005 0.000 0.283 39 T C -0.759 173.892 174.700 -0.083 0.000 1.008 39 T CA -4.033 58.043 62.100 -0.041 0.000 0.997 39 T CB 1.613 70.452 68.868 -0.048 0.000 0.992 39 T HN -0.140 8.013 8.240 -0.145 0.000 0.454 40 P HA -0.048 4.327 4.420 -0.075 0.000 0.203 40 P C -0.581 176.659 177.300 -0.100 0.000 1.211 40 P CA 0.271 63.329 63.100 -0.070 0.000 0.913 40 P CB 0.162 31.838 31.700 -0.041 0.000 0.745 41 A N 1.617 124.391 122.820 -0.076 0.000 2.404 41 A HA 0.058 4.320 4.320 -0.097 0.000 0.273 41 A C -0.845 176.684 177.584 -0.091 0.000 1.144 41 A CA -0.059 51.930 52.037 -0.081 0.000 0.806 41 A CB 0.036 19.006 19.000 -0.050 0.000 1.080 41 A HN 0.022 8.139 8.150 -0.056 0.000 0.509 42 R N 1.596 122.018 120.500 -0.130 0.000 2.774 42 R HA 0.114 4.408 4.340 -0.076 0.000 0.279 42 R C -0.893 175.286 176.300 -0.203 0.000 1.022 42 R CA -0.557 55.459 56.100 -0.139 0.000 0.855 42 R CB 0.770 30.971 30.300 -0.164 0.000 1.279 42 R HN -0.147 8.034 8.270 -0.147 0.000 0.485 43 R N 0.738 121.112 120.500 -0.210 0.000 2.387 43 R HA -0.103 4.144 4.340 -0.154 0.000 0.203 43 R C 0.524 176.551 176.300 -0.455 0.000 1.121 43 R CA 0.894 56.824 56.100 -0.284 0.000 1.129 43 R CB -0.900 29.181 30.300 -0.364 0.000 0.905 43 R HN 0.480 8.669 8.270 -0.134 0.000 0.477 44 G N -4.788 103.653 108.800 -0.598 0.000 2.304 44 G HA2 -0.403 2.979 3.960 -0.963 0.000 0.252 44 G HA3 -0.403 2.762 3.960 -1.324 0.000 0.252 44 G C -1.732 172.007 174.900 -1.935 0.000 1.014 44 G CA 0.422 44.787 45.100 -1.224 0.000 0.619 44 G HN 0.556 8.376 8.290 -0.451 0.199 0.525 45 F N -3.421 116.249 119.950 -0.466 0.000 2.817 45 F HA 0.121 4.523 4.527 -0.209 0.000 0.317 45 F C -2.529 172.951 175.800 -0.534 0.000 1.168 45 F CA -1.156 56.615 58.000 -0.382 0.000 0.911 45 F CB 2.650 41.500 39.000 -0.250 0.000 1.337 45 F HN -1.013 6.708 8.300 -0.740 0.135 0.464 46 F N -1.429 118.643 119.950 0.204 0.000 2.272 46 F HA -0.081 4.511 4.527 0.108 0.000 0.520 46 F C -1.466 174.373 175.800 0.066 0.000 1.249 46 F CA 0.082 58.148 58.000 0.111 0.000 1.659 46 F CB -0.512 38.538 39.000 0.084 0.000 2.567 46 F HN 0.322 8.811 8.300 0.315 0.000 0.739 47 R N 0.707 121.354 120.500 0.245 0.000 5.308 47 R HA -0.084 4.321 4.340 0.107 0.000 0.208 47 R C -2.038 174.325 176.300 0.105 0.000 0.875 47 R CA -0.113 56.068 56.100 0.135 0.000 1.089 47 R CB 0.193 30.559 30.300 0.110 0.000 1.375 47 R HN -0.237 8.309 8.270 0.265 -0.116 0.589 48 C N -1.471 117.871 119.300 0.070 0.000 4.024 48 C HA -0.101 4.383 4.460 0.040 0.000 0.310 48 C C -1.659 173.363 174.990 0.054 0.000 1.182 48 C CA -0.215 58.836 59.018 0.056 0.000 2.238 48 C CB -2.188 25.590 27.740 0.063 0.000 1.361 48 C HN 0.080 8.346 8.230 0.059 0.000 0.626 49 N N 1.064 119.787 118.700 0.038 0.000 2.329 49 N HA 0.362 5.118 4.740 0.027 0.000 0.282 49 N C -2.331 173.177 175.510 -0.002 0.000 1.198 49 N CA -1.512 51.554 53.050 0.028 0.000 0.790 49 N CB 1.442 39.957 38.487 0.046 0.000 1.579 49 N HN -0.253 8.144 8.380 0.029 0.000 0.475 50 P HA 0.003 4.392 4.420 -0.053 0.000 0.230 50 P C -1.046 176.217 177.300 -0.061 0.000 1.791 50 P CA -0.059 63.014 63.100 -0.046 0.000 1.020 50 P CB -1.304 30.365 31.700 -0.051 0.000 1.977 51 E N -1.698 118.458 120.200 -0.074 0.000 2.791 51 E HA -0.380 3.907 4.350 -0.106 0.000 0.271 51 E C -1.381 175.211 176.600 -0.013 0.000 1.044 51 E CA 1.014 57.346 56.400 -0.112 0.000 0.814 51 E CB -0.638 28.879 29.700 -0.305 0.000 1.400 51 E HN 0.129 8.410 8.360 -0.058 0.044 0.423 52 R N -1.812 118.695 120.500 0.012 0.000 2.407 52 R HA 0.198 4.572 4.340 0.057 0.000 0.303 52 R C 0.157 176.486 176.300 0.048 0.000 0.981 52 R CA -1.418 54.706 56.100 0.040 0.000 0.905 52 R CB 0.798 31.118 30.300 0.032 0.000 1.099 52 R HN -0.400 7.842 8.270 0.002 0.030 0.459 53 I N 2.787 123.389 120.570 0.053 0.000 2.648 53 I HA -0.034 4.157 4.170 0.035 0.000 0.284 53 I C 0.482 176.633 176.117 0.056 0.000 1.153 53 I CA -0.825 60.501 61.300 0.043 0.000 1.426 53 I CB 1.859 39.880 38.000 0.036 0.000 1.381 53 I HN 0.257 8.502 8.210 0.057 0.000 0.571 54 Q N 8.076 127.902 119.800 0.043 0.000 2.546 54 Q HA -0.107 4.349 4.340 0.193 0.000 0.237 54 Q C -1.409 174.667 176.000 0.127 0.000 1.333 54 Q CA 0.583 56.448 55.803 0.103 0.000 0.877 54 Q CB -1.297 27.414 28.738 -0.044 0.000 1.629 54 Q HN 0.401 8.678 8.270 0.012 0.000 0.549 55 I N 2.168 122.832 120.570 0.157 0.000 3.006 55 I HA 0.227 4.535 4.170 0.231 0.000 0.306 55 I C -1.154 175.032 176.117 0.114 0.000 1.250 55 I CA -0.929 60.467 61.300 0.160 0.000 0.996 55 I CB 2.478 40.538 38.000 0.101 0.000 1.261 55 I HN -0.054 8.217 8.210 0.130 0.018 0.442 56 G N 2.188 111.066 108.800 0.131 0.000 2.192 56 G HA2 -0.123 3.883 3.960 0.077 0.000 0.193 56 G HA3 -0.123 3.800 3.960 -0.060 0.000 0.193 56 G C -1.605 173.283 174.900 -0.020 0.000 0.999 56 G CA -0.321 44.800 45.100 0.034 0.000 0.659 56 G HN 0.068 8.483 8.290 0.207 0.000 0.503 57 D N 0.491 120.914 120.400 0.038 0.000 2.383 57 D HA -0.092 4.303 4.640 -0.409 0.000 0.245 57 D C -0.534 175.922 176.300 0.260 0.000 1.263 57 D CA -1.186 52.802 54.000 -0.020 0.000 0.936 57 D CB -1.211 39.650 40.800 0.102 0.000 1.053 57 D HN -0.119 8.279 8.370 0.161 0.069 0.507 58 W N 3.692 124.979 121.300 -0.022 0.000 2.116 58 W HA 0.000 4.693 4.660 0.054 0.000 0.374 58 W C -0.642 175.928 176.519 0.084 0.000 1.445 58 W CA -0.842 56.529 57.345 0.043 0.000 1.582 58 W CB 0.739 30.221 29.460 0.037 0.000 1.263 58 W HN -0.655 7.683 8.180 0.263 0.000 0.683 59 R N -0.470 120.131 120.500 0.169 0.000 2.055 59 R HA -0.152 4.251 4.340 0.104 0.000 0.221 59 R C 0.751 177.184 176.300 0.222 0.000 1.154 59 R CA 1.683 57.855 56.100 0.121 0.000 0.975 59 R CB 0.378 30.677 30.300 -0.002 0.000 0.869 59 R HN 0.184 8.477 8.270 0.038 0.000 0.437 60 Y N -0.597 119.814 120.300 0.184 0.000 2.510 60 Y HA 0.095 4.722 4.550 0.127 0.000 0.273 60 Y C 0.910 176.946 175.900 0.227 0.000 1.119 60 Y CA 0.356 58.564 58.100 0.180 0.000 1.286 60 Y CB 0.422 38.974 38.460 0.153 0.000 1.061 60 Y HN -0.365 8.165 8.280 0.417 0.000 0.542 61 E N -0.015 120.364 120.200 0.298 0.000 2.427 61 E HA -0.203 4.219 4.350 0.119 0.000 0.196 61 E C 1.255 177.915 176.600 0.101 0.000 1.028 61 E CA 1.408 57.916 56.400 0.179 0.000 0.864 61 E CB -0.276 29.537 29.700 0.188 0.000 0.813 61 E HN 0.483 9.148 8.360 0.508 0.000 0.514 62 V N -2.184 117.799 119.914 0.115 0.000 2.231 62 V HA -0.534 3.749 4.120 0.272 0.000 0.250 62 V C 1.829 177.963 176.094 0.067 0.000 1.058 62 V CA 4.055 66.449 62.300 0.155 0.000 1.022 62 V CB -1.409 30.497 31.823 0.137 0.000 0.640 62 V HN -0.055 8.174 8.190 0.142 0.046 0.445 63 A N -0.850 121.945 122.820 -0.042 0.000 1.855 63 A HA -0.332 3.972 4.320 -0.026 0.000 0.215 63 A C 0.564 178.138 177.584 -0.018 0.000 1.191 63 A CA 2.637 54.642 52.037 -0.052 0.000 0.613 63 A CB -1.035 17.893 19.000 -0.119 0.000 0.829 63 A HN 0.022 8.103 8.150 -0.115 0.000 0.442 64 H N -1.236 117.755 119.070 -0.131 0.000 2.265 64 H HA -0.265 4.258 4.556 -0.055 0.000 0.295 64 H C 2.349 177.654 175.328 -0.038 0.000 1.084 64 H CA 3.058 59.063 56.048 -0.072 0.000 1.261 64 H CB 0.371 30.098 29.762 -0.058 0.000 1.360 64 H HN -0.272 7.983 8.280 -0.043 0.000 0.487 65 D N -1.058 119.363 120.400 0.035 0.000 2.103 65 D HA -0.138 4.464 4.640 -0.065 0.000 0.199 65 D C 2.581 178.882 176.300 0.003 0.000 0.978 65 D CA 2.253 56.241 54.000 -0.020 0.000 0.829 65 D CB 0.135 40.916 40.800 -0.032 0.000 0.981 65 D HN 0.544 8.846 8.370 0.108 0.132 0.464 66 G N -0.481 108.357 108.800 0.064 0.000 3.262 66 G HA2 -0.112 3.925 3.960 0.129 0.000 0.222 66 G HA3 -0.112 3.986 3.960 0.121 -0.065 0.222 66 G C 0.169 175.079 174.900 0.017 0.000 1.269 66 G CA -0.121 45.034 45.100 0.091 0.000 1.032 66 G HN 0.563 8.765 8.290 0.083 0.139 0.502 67 R N 0.293 120.777 120.500 -0.026 0.000 2.313 67 R HA -0.094 4.214 4.340 -0.054 0.000 0.199 67 R C 0.373 176.656 176.300 -0.029 0.000 0.958 67 R CA -0.581 55.486 56.100 -0.056 0.000 1.047 67 R CB -0.277 29.952 30.300 -0.117 0.000 0.955 67 R HN -0.067 8.015 8.270 -0.039 0.164 0.481 68 L N -1.781 119.449 121.223 0.012 0.000 2.151 68 L HA -0.327 4.058 4.340 0.076 0.000 0.215 68 L C 1.090 177.986 176.870 0.043 0.000 1.084 68 L CA 3.039 57.911 54.840 0.052 0.000 0.764 68 L CB -0.203 41.896 42.059 0.067 0.000 0.891 68 L HN -0.602 7.545 8.230 0.019 0.094 0.435 69 L N -2.227 118.993 121.223 -0.005 0.000 1.961 69 L HA -0.274 4.066 4.340 0.000 0.000 0.209 69 L C 0.945 177.721 176.870 -0.158 0.000 1.075 69 L CA 2.854 57.671 54.840 -0.038 0.000 0.749 69 L CB -0.297 41.741 42.059 -0.035 0.000 0.890 69 L HN -0.761 7.445 8.230 -0.005 0.022 0.433 70 A N -0.531 122.181 122.820 -0.180 0.000 1.833 70 A HA -0.175 3.956 4.320 -0.315 0.000 0.215 70 A C 1.289 178.556 177.584 -0.528 0.000 1.275 70 A CA 1.886 53.747 52.037 -0.294 0.000 0.602 70 A CB -1.217 17.684 19.000 -0.165 0.000 0.929 70 A HN -0.094 7.988 8.150 -0.114 0.000 0.462 71 A N -0.105 122.561 122.820 -0.257 0.000 2.265 71 A HA -0.171 4.097 4.320 -0.086 0.000 0.203 71 A C -0.229 177.435 177.584 0.134 0.000 1.285 71 A CA 1.148 53.125 52.037 -0.099 0.000 0.839 71 A CB -2.124 16.850 19.000 -0.042 0.000 0.758 71 A HN 0.446 8.497 8.150 -0.165 0.000 0.502 72 H N -2.668 116.404 119.070 0.002 0.000 2.483 72 H HA -0.394 4.199 4.556 0.013 -0.028 0.281 72 H C 1.324 176.673 175.328 0.034 0.000 1.127 72 H CA 1.961 58.019 56.048 0.018 0.000 1.093 72 H CB -2.047 27.730 29.762 0.027 0.000 1.332 72 H HN 0.253 8.058 8.280 -0.509 0.169 0.495 73 M N -1.475 118.391 119.600 0.443 0.000 2.059 73 M HA -0.215 4.318 4.480 0.089 0.000 0.259 73 M C 2.197 178.565 176.300 0.114 0.000 1.072 73 M CA 1.914 57.307 55.300 0.154 0.000 1.117 73 M CB -0.610 32.052 32.600 0.103 0.000 1.320 73 M HN -0.298 8.524 8.290 1.015 0.076 0.408 74 V N -0.613 119.350 119.914 0.082 0.000 2.250 74 V HA -0.596 3.531 4.120 0.011 0.000 0.253 74 V C 1.208 177.309 176.094 0.012 0.000 1.065 74 V CA 4.041 66.349 62.300 0.013 0.000 1.039 74 V CB -1.741 30.049 31.823 -0.056 0.000 0.647 74 V HN 0.378 8.632 8.190 0.106 0.000 0.446 75 N N 0.228 118.939 118.700 0.019 0.000 2.389 75 N HA -0.472 4.254 4.740 -0.024 0.000 0.194 75 N C 1.663 177.205 175.510 0.053 0.000 1.008 75 N CA 2.673 55.733 53.050 0.017 0.000 0.898 75 N CB -0.584 37.926 38.487 0.038 0.000 0.957 75 N HN 0.119 8.515 8.380 0.026 0.000 0.447 76 G N -1.160 107.703 108.800 0.105 0.000 2.517 76 G HA2 -0.347 3.791 3.960 0.297 0.000 0.222 76 G HA3 -0.347 3.719 3.960 0.176 0.000 0.222 76 G C 1.285 176.245 174.900 0.100 0.000 1.109 76 G CA 2.035 47.243 45.100 0.180 0.000 0.746 76 G HN 0.227 8.339 8.290 0.098 0.236 0.576 77 I N -2.716 117.879 120.570 0.042 0.000 2.163 77 I HA -0.385 3.799 4.170 0.022 0.000 0.240 77 I C 1.075 177.195 176.117 0.005 0.000 1.081 77 I CA 3.537 64.847 61.300 0.017 0.000 1.353 77 I CB -0.522 37.480 38.000 0.004 0.000 1.054 77 I HN 0.358 8.432 8.210 0.030 0.153 0.407 78 V N -0.896 119.012 119.914 -0.011 0.000 2.418 78 V HA -0.459 3.623 4.120 -0.062 0.000 0.258 78 V C 2.109 178.190 176.094 -0.022 0.000 1.088 78 V CA 4.179 66.456 62.300 -0.038 0.000 1.091 78 V CB -0.961 30.834 31.823 -0.048 0.000 0.669 78 V HN 0.217 8.349 8.190 -0.010 0.052 0.461 79 I N -6.835 113.744 120.570 0.015 0.000 3.081 79 I HA 0.028 4.210 4.170 0.021 0.000 0.274 79 I C 0.399 176.543 176.117 0.046 0.000 1.178 79 I CA 1.574 62.896 61.300 0.037 0.000 1.460 79 I CB 0.196 38.234 38.000 0.063 0.000 1.137 79 I HN -1.027 7.069 8.210 0.033 0.134 0.443 80 A N -0.710 122.136 122.820 0.044 0.000 2.208 80 A HA -0.063 4.274 4.320 0.028 0.000 0.209 80 A C 1.259 178.846 177.584 0.005 0.000 1.161 80 A CA 1.982 54.034 52.037 0.026 0.000 0.782 80 A CB -0.275 18.740 19.000 0.024 0.000 0.816 80 A HN -0.218 7.730 8.150 0.048 0.231 0.477 81 E N -1.147 119.049 120.200 -0.007 0.000 2.048 81 E HA -0.025 4.313 4.350 -0.020 0.000 0.193 81 E C 1.061 177.645 176.600 -0.026 0.000 0.956 81 E CA 1.735 58.120 56.400 -0.024 0.000 0.846 81 E CB 0.595 30.267 29.700 -0.047 0.000 0.827 81 E HN 0.321 8.545 8.360 -0.006 0.133 0.466 82 D N -1.617 118.763 120.400 -0.034 0.000 2.354 82 D HA 0.070 4.697 4.640 -0.021 0.000 0.209 82 D C 1.351 177.650 176.300 -0.001 0.000 1.015 82 D CA 1.027 55.012 54.000 -0.024 0.000 0.867 82 D CB 0.959 41.735 40.800 -0.041 0.000 0.933 82 D HN 0.044 8.387 8.370 -0.045 0.000 0.520 83 A N 1.407 124.233 122.820 0.009 0.000 1.917 83 A HA -0.273 4.065 4.320 0.031 0.000 0.219 83 A C 1.813 179.418 177.584 0.035 0.000 1.182 83 A CA 3.083 55.139 52.037 0.031 0.000 0.633 83 A CB -0.989 18.043 19.000 0.054 0.000 0.819 83 A HN -0.501 7.652 8.150 0.004 0.000 0.448 84 L N -5.254 115.984 121.223 0.025 0.000 2.468 84 L HA -0.272 4.086 4.340 0.031 0.000 0.225 84 L C 1.162 178.046 176.870 0.024 0.000 1.139 84 L CA 2.443 57.297 54.840 0.023 0.000 0.792 84 L CB -2.272 39.793 42.059 0.009 0.000 0.916 84 L HN 0.003 8.244 8.230 0.019 0.000 0.446 85 I N -2.779 117.804 120.570 0.022 0.000 3.035 85 I HA -0.045 4.136 4.170 0.019 0.000 0.271 85 I C 0.941 177.074 176.117 0.028 0.000 1.190 85 I CA 0.710 62.023 61.300 0.021 0.000 1.472 85 I CB -0.140 37.869 38.000 0.016 0.000 1.116 85 I HN -0.063 7.952 8.210 0.020 0.208 0.443 86 A N -0.450 122.392 122.820 0.035 0.000 2.095 86 A HA 0.049 4.393 4.320 0.039 0.000 0.212 86 A C 0.953 178.572 177.584 0.057 0.000 1.162 86 A CA 1.363 53.426 52.037 0.044 0.000 0.753 86 A CB 0.784 19.811 19.000 0.045 0.000 0.840 86 A HN 0.257 8.296 8.150 0.035 0.132 0.468 87 E N -1.588 118.652 120.200 0.066 0.000 2.401 87 E HA -0.217 4.197 4.350 0.107 0.000 0.203 87 E C -0.777 175.867 176.600 0.074 0.000 1.229 87 E CA 0.463 56.918 56.400 0.091 0.000 1.000 87 E CB -0.847 28.917 29.700 0.108 0.000 1.052 87 E HN 0.479 8.760 8.360 0.058 0.114 0.497 88 A N -3.080 119.772 122.820 0.054 0.000 2.456 88 A HA 0.197 4.543 4.320 0.044 0.000 0.237 88 A C 1.020 178.625 177.584 0.034 0.000 1.217 88 A CA 0.181 52.242 52.037 0.040 0.000 0.962 88 A CB 1.429 20.445 19.000 0.027 0.000 1.079 88 A HN 0.158 8.147 8.150 0.051 0.192 0.536 89 V N 0.411 120.352 119.914 0.045 0.000 3.351 89 V HA -0.032 4.094 4.120 0.009 0.000 0.364 89 V C 0.292 176.435 176.094 0.082 0.000 1.219 89 V CA -1.174 61.155 62.300 0.047 0.000 1.382 89 V CB -2.990 28.876 31.823 0.072 0.000 1.203 89 V HN 0.412 8.440 8.190 0.054 0.194 0.448 90 G N 2.040 110.878 108.800 0.063 0.000 2.394 90 G HA2 0.076 4.079 3.960 0.072 0.000 0.215 90 G HA3 0.076 4.068 3.960 0.055 0.000 0.215 90 G C -1.133 173.809 174.900 0.070 0.000 1.165 90 G CA 2.069 47.209 45.100 0.066 0.000 0.784 90 G HN -0.376 7.850 8.290 0.049 0.094 0.535 91 P HA -0.270 4.167 4.420 0.028 0.000 0.219 91 P C 0.702 178.044 177.300 0.070 0.000 1.145 91 P CA 2.213 65.332 63.100 0.030 0.000 0.813 91 P CB -0.551 31.145 31.700 -0.007 0.000 0.771 92 H N -2.501 116.567 119.070 -0.003 0.000 2.518 92 H HA -0.256 4.297 4.556 -0.005 0.000 0.292 92 H C 1.595 176.917 175.328 -0.009 0.000 1.068 92 H CA 1.300 57.345 56.048 -0.006 0.000 1.275 92 H CB -0.263 29.495 29.762 -0.006 0.000 1.375 92 H HN -0.738 7.551 8.280 0.125 0.066 0.563 93 L N -1.770 119.525 121.223 0.119 0.000 1.990 93 L HA -0.341 4.012 4.340 0.023 0.000 0.213 93 L C 1.564 178.462 176.870 0.047 0.000 1.072 93 L CA 3.880 58.749 54.840 0.049 0.000 0.755 93 L CB -1.724 40.351 42.059 0.026 0.000 0.889 93 L HN 0.713 8.821 8.230 0.109 0.188 0.432 94 A N -2.056 120.795 122.820 0.051 0.000 1.917 94 A HA -0.354 3.978 4.320 0.020 0.000 0.219 94 A C 2.652 180.268 177.584 0.054 0.000 1.182 94 A CA 2.838 54.898 52.037 0.037 0.000 0.633 94 A CB -0.894 18.123 19.000 0.027 0.000 0.819 94 A HN -0.317 7.864 8.150 0.052 0.000 0.448 95 R N -1.491 119.077 120.500 0.113 0.000 2.062 95 R HA -0.126 4.267 4.340 0.087 0.000 0.226 95 R C 2.575 178.922 176.300 0.079 0.000 1.125 95 R CA 1.235 57.422 56.100 0.144 0.000 0.966 95 R CB 0.124 30.610 30.300 0.310 0.000 0.861 95 R HN -0.674 7.598 8.270 0.143 0.083 0.433 96 A N 1.503 124.354 122.820 0.051 0.000 2.176 96 A HA -0.047 4.194 4.320 -0.132 0.000 0.214 96 A C 0.598 178.163 177.584 -0.032 0.000 1.327 96 A CA 0.301 52.286 52.037 -0.086 0.000 1.015 96 A CB -1.546 17.341 19.000 -0.188 0.000 0.818 96 A HN 0.975 9.054 8.150 0.151 0.162 0.500 97 L N -1.097 120.124 121.223 -0.002 0.000 2.034 97 L HA -0.229 4.185 4.340 -0.001 -0.074 0.217 97 L C 2.277 179.142 176.870 -0.008 0.000 1.077 97 L CA 2.706 57.544 54.840 -0.002 0.000 0.769 97 L CB -2.479 39.581 42.059 0.003 0.000 0.890 97 L HN 0.361 8.476 8.230 0.010 0.121 0.435 98 G N -1.168 107.623 108.800 -0.016 0.000 2.517 98 G HA2 -0.511 3.447 3.960 -0.004 0.000 0.222 98 G HA3 -0.511 3.435 3.960 -0.022 0.000 0.222 98 G C 0.497 175.386 174.900 -0.019 0.000 1.109 98 G CA 2.300 47.391 45.100 -0.015 0.000 0.746 98 G HN 0.445 8.731 8.290 -0.017 -0.006 0.576 99 Q N 1.081 120.861 119.800 -0.034 0.000 2.297 99 Q HA -0.225 4.090 4.340 -0.041 0.000 0.208 99 Q C 2.518 178.512 176.000 -0.010 0.000 0.981 99 Q CA 2.047 57.828 55.803 -0.036 0.000 0.876 99 Q CB -0.933 27.772 28.738 -0.055 0.000 0.921 99 Q HN 0.568 8.606 8.270 -0.043 0.206 0.446 100 I N 0.097 120.670 120.570 0.004 0.000 2.163 100 I HA -0.387 3.805 4.170 0.036 0.000 0.240 100 I C 1.756 177.916 176.117 0.071 0.000 1.081 100 I CA 3.297 64.617 61.300 0.034 0.000 1.353 100 I CB -1.412 36.601 38.000 0.021 0.000 1.054 100 I HN 0.846 8.890 8.210 -0.003 0.164 0.407 101 V N 2.176 122.121 119.914 0.052 0.000 2.219 101 V HA -0.463 3.715 4.120 0.097 0.000 0.248 101 V C 1.648 177.763 176.094 0.035 0.000 1.053 101 V CA 4.419 66.753 62.300 0.057 0.000 1.009 101 V CB -0.021 31.819 31.823 0.029 0.000 0.636 101 V HN -0.585 7.552 8.190 0.031 0.071 0.445 102 C N -4.366 114.940 119.300 0.010 0.000 2.409 102 C HA -0.153 4.388 4.460 -0.012 -0.087 0.284 102 C C 1.602 176.590 174.990 -0.003 0.000 1.354 102 C CA 0.617 59.631 59.018 -0.006 0.000 1.787 102 C CB -1.763 25.966 27.740 -0.019 0.000 1.900 102 C HN -0.398 7.835 8.230 0.005 0.000 0.520 103 R N 0.658 121.171 120.500 0.022 0.000 2.057 103 R HA -0.037 4.309 4.340 0.010 0.000 0.224 103 R C 0.712 177.062 176.300 0.082 0.000 1.136 103 R CA 1.838 57.962 56.100 0.040 0.000 0.968 103 R CB 0.315 30.643 30.300 0.046 0.000 0.863 103 R HN -0.746 7.354 8.270 0.032 0.190 0.433 104 Y N -1.833 118.455 120.300 -0.020 0.000 2.583 104 Y HA 0.120 4.663 4.550 -0.013 0.000 0.294 104 Y C -1.074 174.818 175.900 -0.013 0.000 1.170 104 Y CA 0.704 58.795 58.100 -0.014 0.000 1.265 104 Y CB 0.499 38.952 38.460 -0.012 0.000 1.119 104 Y HN 0.391 8.651 8.280 0.188 0.133 0.522 105 G N -1.419 107.344 108.800 -0.063 0.000 3.246 105 G HA2 0.003 3.873 3.960 -0.151 0.000 0.160 105 G HA3 0.003 3.962 3.960 -0.030 -0.017 0.160 105 G C -1.817 173.042 174.900 -0.069 0.000 1.458 105 G CA 0.108 45.158 45.100 -0.083 0.000 1.139 105 G HN -0.788 7.382 8.290 -0.031 0.102 0.750 106 A N -1.549 121.249 122.820 -0.037 0.000 1.745 106 A HA -0.104 4.200 4.320 -0.026 0.000 0.374 106 A C -1.224 176.338 177.584 -0.037 0.000 0.861 106 A CA 0.407 52.423 52.037 -0.034 0.000 0.509 106 A CB -0.402 18.575 19.000 -0.037 0.000 2.176 106 A HN -0.554 7.583 8.150 -0.022 0.000 0.304 107 T N 3.194 117.731 114.554 -0.028 0.000 3.388 107 T HA 0.030 4.362 4.350 -0.030 0.000 0.254 107 T C 0.241 174.929 174.700 -0.021 0.000 1.002 107 T CA 1.195 63.279 62.100 -0.026 0.000 1.164 107 T CB 0.511 69.365 68.868 -0.023 0.000 1.184 107 T HN -0.290 7.936 8.240 -0.023 0.000 0.399 108 V N -0.121 119.782 119.914 -0.017 0.000 3.535 108 V HA 0.008 4.119 4.120 -0.015 0.000 0.276 108 V C -0.847 175.238 176.094 -0.016 0.000 1.227 108 V CA 0.824 63.115 62.300 -0.015 0.000 1.209 108 V CB -1.712 30.104 31.823 -0.012 0.000 0.969 108 V HN 0.109 8.289 8.190 -0.016 0.000 0.469 109 I N -2.370 118.189 120.570 -0.019 0.000 3.518 109 I HA 0.521 4.680 4.170 -0.018 0.000 0.260 109 I C -1.158 174.947 176.117 -0.020 0.000 1.148 109 I CA 1.921 63.209 61.300 -0.020 0.000 1.440 109 I CB -0.757 37.230 38.000 -0.022 0.000 1.485 109 I HN -0.157 7.867 8.210 -0.021 0.173 0.456 110 P HA -0.261 4.251 4.420 -0.020 -0.105 0.216 110 P C 1.720 179.009 177.300 -0.019 0.000 1.150 110 P CA 2.787 65.874 63.100 -0.021 0.000 0.843 110 P CB -0.493 31.193 31.700 -0.024 0.000 0.787 111 N N -1.136 117.553 118.700 -0.019 0.000 2.047 111 N HA -0.299 4.431 4.740 -0.017 0.000 0.193 111 N C 2.088 177.587 175.510 -0.018 0.000 1.055 111 N CA 2.936 55.976 53.050 -0.017 0.000 0.847 111 N CB -0.053 38.424 38.487 -0.016 0.000 1.038 111 N HN -0.688 7.669 8.380 -0.019 0.011 0.427 112 I N -3.291 117.269 120.570 -0.018 0.000 2.502 112 I HA -0.446 3.712 4.170 -0.021 0.000 0.258 112 I C 1.250 177.354 176.117 -0.022 0.000 1.172 112 I CA 2.260 63.548 61.300 -0.020 0.000 1.430 112 I CB -0.880 37.109 38.000 -0.018 0.000 1.086 112 I HN -0.118 8.082 8.210 -0.017 0.000 0.440 113 N N 1.535 120.223 118.700 -0.019 0.000 2.058 113 N HA -0.410 4.319 4.740 -0.018 0.000 0.191 113 N C 1.645 177.144 175.510 -0.018 0.000 1.037 113 N CA 3.603 56.642 53.050 -0.018 0.000 0.848 113 N CB -0.369 38.108 38.487 -0.017 0.000 1.021 113 N HN -0.043 8.234 8.380 -0.018 0.092 0.422 114 A N -0.385 122.425 122.820 -0.017 0.000 2.024 114 A HA -0.239 4.073 4.320 -0.014 0.000 0.220 114 A C 1.696 179.269 177.584 -0.018 0.000 1.164 114 A CA 2.664 54.691 52.037 -0.015 0.000 0.643 114 A CB -0.768 18.224 19.000 -0.014 0.000 0.806 114 A HN -0.167 7.901 8.150 -0.017 0.072 0.451 115 A N -1.520 121.287 122.820 -0.022 0.000 1.861 115 A HA -0.268 4.037 4.320 -0.025 0.000 0.212 115 A C 1.577 179.140 177.584 -0.034 0.000 1.199 115 A CA 2.395 54.416 52.037 -0.028 0.000 0.613 115 A CB -0.183 18.799 19.000 -0.030 0.000 0.846 115 A HN -0.782 7.216 8.150 -0.022 0.138 0.446 116 I N 0.298 120.846 120.570 -0.036 0.000 2.143 116 I HA -0.655 3.479 4.170 -0.061 0.000 0.245 116 I C 1.529 177.627 176.117 -0.031 0.000 1.068 116 I CA 3.767 65.042 61.300 -0.041 0.000 1.326 116 I CB -0.278 37.704 38.000 -0.031 0.000 1.028 116 I HN 0.791 8.860 8.210 -0.031 0.122 0.412 117 E N -1.619 118.568 120.200 -0.021 0.000 2.048 117 E HA -0.588 3.757 4.350 -0.009 0.000 0.202 117 E C 2.297 178.888 176.600 -0.015 0.000 1.021 117 E CA 3.467 59.859 56.400 -0.014 0.000 0.825 117 E CB -0.034 29.660 29.700 -0.011 0.000 0.756 117 E HN -0.078 8.163 8.360 -0.022 0.105 0.454 118 V N -1.476 118.427 119.914 -0.019 0.000 2.244 118 V HA -0.382 3.730 4.120 -0.013 0.000 0.244 118 V C 1.862 177.939 176.094 -0.028 0.000 1.042 118 V CA 3.314 65.603 62.300 -0.020 0.000 1.006 118 V CB 0.072 31.883 31.823 -0.020 0.000 0.641 118 V HN -0.787 7.311 8.190 -0.021 0.079 0.446 119 L N -2.729 118.467 121.223 -0.045 0.000 2.351 119 L HA -0.250 4.052 4.340 -0.063 0.000 0.220 119 L C 0.903 177.730 176.870 -0.071 0.000 1.127 119 L CA 2.122 56.920 54.840 -0.070 0.000 0.786 119 L CB -0.236 41.760 42.059 -0.104 0.000 0.914 119 L HN 0.223 8.303 8.230 -0.044 0.124 0.443 120 G N -3.889 104.885 108.800 -0.043 0.000 2.485 120 G HA2 0.182 4.133 3.960 -0.016 0.000 0.192 120 G HA3 0.182 4.136 3.960 -0.011 0.000 0.192 120 G C -0.853 174.049 174.900 0.004 0.000 1.368 120 G CA 0.638 45.727 45.100 -0.017 0.000 0.685 120 G HN 0.246 8.390 8.290 -0.033 0.126 0.608 121 T N -1.737 112.820 114.554 0.005 0.000 3.720 121 T HA -0.141 4.298 4.350 0.007 -0.085 0.314 121 T C 0.022 174.728 174.700 0.010 0.000 0.936 121 T CA 0.562 62.669 62.100 0.013 0.000 1.085 121 T CB 0.718 69.604 68.868 0.030 0.000 1.057 121 T HN -0.535 7.704 8.240 -0.002 0.000 0.707 122 G N 0.836 109.644 108.800 0.013 0.000 2.232 122 G HA2 -0.337 3.627 3.960 0.007 0.000 0.226 122 G HA3 -0.337 3.626 3.960 0.006 0.000 0.226 122 G C -0.652 174.253 174.900 0.010 0.000 0.996 122 G CA 0.255 45.360 45.100 0.009 0.000 0.626 122 G HN 0.051 8.353 8.290 0.020 0.000 0.509 123 T N 3.142 117.705 114.554 0.014 0.000 3.213 123 T HA -0.184 4.149 4.350 -0.029 0.000 0.235 123 T C -0.755 173.929 174.700 -0.027 0.000 0.979 123 T CA 1.871 63.964 62.100 -0.011 0.000 1.308 123 T CB -1.519 67.363 68.868 0.024 0.000 1.040 123 T HN -0.041 8.076 8.240 0.023 0.136 0.664 124 D N 4.500 124.892 120.400 -0.015 0.000 2.738 124 D HA 0.088 4.728 4.640 0.001 0.000 0.308 124 D C -2.280 174.072 176.300 0.086 0.000 1.311 124 D CA -0.122 53.887 54.000 0.015 0.000 0.799 124 D CB 2.007 42.812 40.800 0.008 0.000 1.332 124 D HN 0.136 8.491 8.370 -0.007 0.010 0.441 125 Y N 0.103 120.394 120.300 -0.016 0.000 2.504 125 Y HA 0.177 4.731 4.550 0.006 0.000 0.344 125 Y C -2.229 173.691 175.900 0.034 0.000 1.023 125 Y CA -0.348 57.755 58.100 0.005 0.000 1.020 125 Y CB 1.608 40.065 38.460 -0.004 0.000 1.282 125 Y HN 0.109 8.411 8.280 0.037 0.000 0.454 126 R N 4.652 124.934 120.500 -0.362 0.000 2.668 126 R HA 0.302 4.193 4.340 -0.748 0.000 0.272 126 R C -2.098 174.189 176.300 -0.021 0.000 1.019 126 R CA -0.390 55.470 56.100 -0.399 0.000 0.894 126 R CB 1.795 31.977 30.300 -0.198 0.000 1.228 126 R HN 0.128 8.418 8.270 0.034 0.000 0.460 127 F N 0.000 119.876 119.950 -0.123 0.000 2.286 127 F HA 0.000 4.555 4.527 0.047 0.000 0.279 127 F CA 0.000 58.014 58.000 0.023 0.000 1.383 127 F CB 0.000 39.079 39.000 0.131 0.000 1.145 127 F HN 0.000 8.296 8.300 -0.007 0.000 0.574