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 2af2_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ 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 A HA 0.000 4.353 4.320 0.054 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.061 52.037 0.040 0.000 0.836 1 A CB 0.000 19.025 19.000 0.041 0.000 0.831 2 T N 1.266 115.832 114.554 0.020 0.000 2.758 2 T HA 0.176 4.681 4.350 0.019 -0.144 0.285 2 T C -1.100 173.604 174.700 0.007 0.000 0.981 2 T CA -1.533 60.572 62.100 0.009 0.000 0.965 2 T CB 0.449 69.310 68.868 -0.012 0.000 0.927 2 T HN -0.131 8.128 8.240 0.015 -0.010 0.448 3 K N 8.993 129.408 120.400 0.025 0.000 2.183 3 K HA 0.621 5.144 4.320 -0.013 -0.211 0.274 3 K C -1.200 175.408 176.600 0.013 0.000 1.009 3 K CA -0.713 55.586 56.287 0.021 0.000 0.888 3 K CB 2.080 34.629 32.500 0.083 0.000 1.078 3 K HN 0.409 8.551 8.250 0.035 0.129 0.459 4 A N 4.010 126.838 122.820 0.013 0.000 2.269 4 A HA 0.619 5.042 4.320 0.032 -0.084 0.327 4 A C -1.787 175.830 177.584 0.056 0.000 1.112 4 A CA -2.381 49.692 52.037 0.059 0.000 0.865 4 A CB 3.217 22.283 19.000 0.110 0.000 1.227 4 A HN 0.281 8.426 8.150 -0.007 0.000 0.498 5 V N -1.306 118.649 119.914 0.067 0.000 2.925 5 V HA 0.174 4.418 4.120 0.014 -0.116 0.252 5 V C -2.962 173.160 176.094 0.045 0.000 0.913 5 V CA -0.266 62.057 62.300 0.039 0.000 0.933 5 V CB 2.058 33.902 31.823 0.035 0.000 1.039 5 V HN 0.666 8.790 8.190 0.074 0.110 0.507 6 A N 7.014 129.867 122.820 0.054 0.000 2.388 6 A HA 0.303 4.836 4.320 0.049 -0.184 0.257 6 A C -1.528 176.067 177.584 0.019 0.000 1.095 6 A CA -1.127 50.940 52.037 0.050 0.000 0.791 6 A CB 1.761 20.809 19.000 0.080 0.000 1.029 6 A HN 0.980 9.044 8.150 0.040 0.110 0.489 7 V N 2.724 122.645 119.914 0.012 0.000 2.380 7 V HA 0.182 4.301 4.120 -0.002 0.000 0.286 7 V C -1.733 174.357 176.094 -0.007 0.000 1.015 7 V CA -0.861 61.439 62.300 0.001 0.000 0.834 7 V CB 0.806 32.630 31.823 0.001 0.000 1.009 7 V HN -0.343 7.855 8.190 0.014 0.000 0.428 8 L N 7.523 128.738 121.223 -0.013 0.000 2.307 8 L HA 0.413 4.827 4.340 -0.024 -0.089 0.282 8 L C -0.848 176.007 176.870 -0.025 0.000 1.051 8 L CA -0.897 53.929 54.840 -0.023 0.000 0.804 8 L CB 0.871 42.912 42.059 -0.030 0.000 1.197 8 L HN 0.461 8.683 8.230 -0.013 0.000 0.431 9 K N 0.217 120.602 120.400 -0.025 0.000 2.556 9 K HA 0.715 5.204 4.320 -0.027 -0.185 0.289 9 K C -0.716 175.871 176.600 -0.022 0.000 1.040 9 K CA -1.404 54.869 56.287 -0.023 0.000 0.894 9 K CB 3.791 36.281 32.500 -0.018 0.000 1.547 9 K HN -0.035 8.200 8.250 -0.026 0.000 0.417 10 G N -0.433 108.355 108.800 -0.019 0.000 3.709 10 G HA2 -0.181 3.771 3.960 -0.012 0.000 0.196 10 G HA3 -0.181 3.770 3.960 -0.015 0.000 0.196 10 G C -1.153 173.740 174.900 -0.012 0.000 1.177 10 G CA 0.544 45.635 45.100 -0.014 0.000 0.906 10 G HN 0.389 8.668 8.290 -0.019 0.000 0.416 11 D N 5.945 126.336 120.400 -0.015 0.000 2.671 11 D HA 0.083 4.720 4.640 -0.006 0.000 0.228 11 D C 0.924 177.216 176.300 -0.012 0.000 1.102 11 D CA 0.062 54.056 54.000 -0.011 0.000 1.044 11 D CB -1.693 39.100 40.800 -0.011 0.000 1.113 11 D HN -0.108 8.251 8.370 -0.020 0.000 0.480 12 G N 2.767 111.561 108.800 -0.010 0.000 2.699 12 G HA2 -0.450 3.505 3.960 -0.008 0.000 0.347 12 G HA3 -0.450 3.505 3.960 -0.008 0.000 0.347 12 G C -1.803 173.089 174.900 -0.014 0.000 1.225 12 G CA 1.516 46.610 45.100 -0.010 0.000 0.973 12 G HN 0.110 8.336 8.290 -0.008 0.059 0.551 13 P HA -0.018 4.391 4.420 -0.017 0.000 0.245 13 P C -1.096 176.187 177.300 -0.027 0.000 1.212 13 P CA 0.145 63.233 63.100 -0.019 0.000 0.774 13 P CB 0.137 31.827 31.700 -0.016 0.000 0.999 14 V N 1.075 120.970 119.914 -0.031 0.000 2.555 14 V HA -0.115 4.200 4.120 -0.054 -0.228 0.286 14 V C -0.977 175.092 176.094 -0.042 0.000 1.044 14 V CA 0.553 62.826 62.300 -0.045 0.000 1.026 14 V CB 0.320 32.114 31.823 -0.049 0.000 0.981 14 V HN -0.135 7.867 8.190 -0.026 0.173 0.480 15 Q N 6.225 125.996 119.800 -0.048 0.000 2.484 15 Q HA 0.691 5.177 4.340 -0.037 -0.168 0.285 15 Q C -1.040 174.927 176.000 -0.054 0.000 1.097 15 Q CA -1.801 53.976 55.803 -0.043 0.000 0.802 15 Q CB 4.993 33.712 28.738 -0.032 0.000 1.444 15 Q HN 0.874 9.109 8.270 -0.059 0.000 0.429 16 G N -0.134 108.640 108.800 -0.043 0.000 2.782 16 G HA2 0.562 4.487 3.960 -0.057 0.000 0.289 16 G HA3 0.562 4.500 3.960 -0.037 0.000 0.289 16 G C -2.833 172.051 174.900 -0.027 0.000 1.463 16 G CA -0.402 44.672 45.100 -0.042 0.000 1.019 16 G HN 0.147 8.327 8.290 -0.034 0.089 0.536 17 I N 5.734 126.286 120.570 -0.030 0.000 2.389 17 I HA 0.953 5.344 4.170 -0.015 -0.230 0.288 17 I C -2.522 173.570 176.117 -0.042 0.000 0.999 17 I CA -2.752 58.535 61.300 -0.022 0.000 1.129 17 I CB 2.755 40.750 38.000 -0.009 0.000 1.288 17 I HN 0.546 8.628 8.210 -0.040 0.104 0.444 18 I N 4.468 124.997 120.570 -0.068 0.000 2.582 18 I HA 0.855 5.077 4.170 -0.159 -0.148 0.292 18 I C -2.027 173.928 176.117 -0.269 0.000 1.066 18 I CA -2.240 58.949 61.300 -0.185 0.000 1.053 18 I CB 3.140 41.005 38.000 -0.224 0.000 1.241 18 I HN -0.447 7.739 8.210 -0.040 0.000 0.421 19 N N 3.424 121.855 118.700 -0.448 0.000 2.518 19 N HA 0.528 5.192 4.740 -0.221 -0.056 0.284 19 N C -0.940 174.013 175.510 -0.929 0.000 1.230 19 N CA -0.881 51.844 53.050 -0.542 0.000 0.941 19 N CB 3.140 41.261 38.487 -0.610 0.000 1.219 19 N HN 0.584 8.566 8.380 -0.444 0.131 0.560 20 F N -4.568 114.935 119.950 -0.744 0.000 2.711 20 F HA 0.520 4.698 4.527 -0.892 -0.187 0.313 20 F C -1.264 174.114 175.800 -0.704 0.000 1.141 20 F CA -0.915 56.648 58.000 -0.730 0.000 0.941 20 F CB 5.134 43.932 39.000 -0.336 0.000 1.349 20 F HN -0.326 7.759 8.300 -0.358 0.000 0.464 21 E N -0.628 119.408 120.200 -0.274 0.000 2.292 21 E HA 0.408 4.909 4.350 -0.021 -0.163 0.272 21 E C -1.359 175.261 176.600 0.034 0.000 0.881 21 E CA -1.846 54.532 56.400 -0.037 0.000 0.754 21 E CB 3.874 33.681 29.700 0.178 0.000 1.201 21 E HN 0.058 8.304 8.360 -0.190 0.000 0.425 22 Q N 7.631 127.447 119.800 0.027 0.000 2.430 22 Q HA 0.210 4.562 4.340 0.020 0.000 0.245 22 Q C 0.151 176.177 176.000 0.042 0.000 1.021 22 Q CA -1.400 54.415 55.803 0.020 0.000 0.867 22 Q CB -0.113 28.617 28.738 -0.013 0.000 1.210 22 Q HN 0.045 8.332 8.270 0.029 0.000 0.487 23 K N 5.274 125.707 120.400 0.056 0.000 2.025 23 K HA -0.155 4.201 4.320 0.060 0.000 0.207 23 K C 0.248 176.870 176.600 0.036 0.000 1.049 23 K CA 1.937 58.257 56.287 0.054 0.000 0.933 23 K CB 0.164 32.703 32.500 0.064 0.000 0.714 23 K HN 0.468 8.756 8.250 0.063 0.000 0.438 24 E N -3.082 117.135 120.200 0.027 0.000 2.321 24 E HA 0.315 4.675 4.350 0.016 0.000 0.278 24 E C -0.528 176.078 176.600 0.010 0.000 0.902 24 E CA -1.248 55.163 56.400 0.018 0.000 0.758 24 E CB 3.105 32.815 29.700 0.018 0.000 1.213 24 E HN -0.673 7.704 8.360 0.029 0.000 0.426 25 S N 2.515 118.217 115.700 0.003 0.000 2.440 25 S HA -0.298 4.163 4.470 -0.014 0.000 0.240 25 S C 0.040 174.636 174.600 -0.007 0.000 1.014 25 S CA 2.446 60.642 58.200 -0.007 0.000 0.980 25 S CB 0.219 63.415 63.200 -0.006 0.000 0.775 25 S HN 0.454 8.767 8.310 0.004 0.000 0.499 26 N N -2.405 116.295 118.700 0.001 0.000 2.184 26 N HA 0.097 4.836 4.740 -0.001 0.000 0.206 26 N C 0.527 176.041 175.510 0.007 0.000 1.151 26 N CA -0.468 52.583 53.050 0.002 0.000 0.878 26 N CB 0.290 38.779 38.487 0.004 0.000 1.014 26 N HN -0.362 7.959 8.380 0.004 0.061 0.512 27 G N 0.914 109.721 108.800 0.012 0.000 2.532 27 G HA2 0.350 4.321 3.960 0.018 0.000 0.291 27 G HA3 0.350 4.324 3.960 0.024 0.000 0.291 27 G C -2.921 171.994 174.900 0.024 0.000 1.349 27 G CA -1.361 43.750 45.100 0.020 0.000 1.038 27 G HN -0.092 8.204 8.290 0.010 0.000 0.518 28 P HA 0.076 4.587 4.420 0.042 -0.066 0.278 28 P C -1.759 175.579 177.300 0.063 0.000 1.258 28 P CA -0.439 62.689 63.100 0.047 0.000 0.811 28 P CB 1.897 33.627 31.700 0.049 0.000 1.063 29 V N -2.262 117.702 119.914 0.084 0.000 2.841 29 V HA 0.211 4.397 4.120 0.110 0.000 0.310 29 V C -1.578 174.607 176.094 0.151 0.000 1.090 29 V CA -1.488 60.881 62.300 0.115 0.000 0.930 29 V CB 4.643 36.535 31.823 0.114 0.000 1.014 29 V HN 0.621 8.861 8.190 0.083 0.000 0.425 30 K N 6.152 126.660 120.400 0.180 0.000 2.262 30 K HA 0.388 4.989 4.320 0.187 -0.169 0.282 30 K C -0.415 176.257 176.600 0.121 0.000 1.066 30 K CA -0.828 55.591 56.287 0.221 0.000 0.901 30 K CB 1.055 33.767 32.500 0.354 0.000 1.089 30 K HN 0.411 8.770 8.250 0.182 0.000 0.476 31 V N 7.031 126.967 119.914 0.037 0.000 2.686 31 V HA 0.287 4.159 4.120 -0.689 -0.165 0.295 31 V C -0.600 175.455 176.094 -0.065 0.000 1.055 31 V CA 0.611 62.725 62.300 -0.309 0.000 1.050 31 V CB 0.168 31.798 31.823 -0.322 0.000 0.984 31 V HN 0.696 8.852 8.190 0.107 0.098 0.482 32 W N 1.278 122.455 121.300 -0.204 0.000 3.307 32 W HA 0.413 5.047 4.660 -0.107 -0.039 0.376 32 W C -1.617 174.817 176.519 -0.141 0.000 1.113 32 W CA -1.494 55.776 57.345 -0.126 0.000 1.087 32 W CB 1.866 31.287 29.460 -0.065 0.000 1.511 32 W HN 0.624 8.233 8.180 -0.763 0.113 0.604 33 G N -1.211 107.759 108.800 0.283 0.000 2.378 33 G HA2 -0.263 3.813 3.960 0.194 0.000 0.198 33 G HA3 -0.263 3.847 3.960 0.037 -0.128 0.198 33 G C -2.744 172.178 174.900 0.036 0.000 1.223 33 G CA -0.195 44.983 45.100 0.129 0.000 1.088 33 G HN -0.439 8.065 8.290 0.356 0.000 0.530 34 S N -0.732 114.961 115.700 -0.011 0.000 2.543 34 S HA 0.796 5.413 4.470 -0.060 -0.184 0.273 34 S C -0.979 173.582 174.600 -0.065 0.000 1.152 34 S CA -0.843 57.331 58.200 -0.042 0.000 0.910 34 S CB 3.162 66.346 63.200 -0.026 0.000 1.105 34 S HN 0.645 8.844 8.310 -0.014 0.103 0.465 35 I N 3.240 123.750 120.570 -0.099 0.000 2.312 35 I HA 0.391 4.633 4.170 -0.089 -0.125 0.290 35 I C -1.391 174.653 176.117 -0.122 0.000 1.008 35 I CA -1.725 59.507 61.300 -0.114 0.000 1.226 35 I CB -0.142 37.766 38.000 -0.152 0.000 1.371 35 I HN 0.656 8.798 8.210 -0.113 0.000 0.468 36 K N 6.581 126.921 120.400 -0.100 0.000 2.422 36 K HA 0.825 5.288 4.320 -0.105 -0.207 0.251 36 K C -0.371 176.176 176.600 -0.087 0.000 0.933 36 K CA -1.830 54.404 56.287 -0.090 0.000 0.798 36 K CB 3.764 36.229 32.500 -0.058 0.000 1.238 36 K HN 0.595 8.793 8.250 -0.086 0.000 0.428 37 G N 4.375 113.124 108.800 -0.084 0.000 2.211 37 G HA2 -0.315 3.616 3.960 -0.049 0.000 0.201 37 G HA3 -0.315 3.608 3.960 -0.062 0.000 0.201 37 G C -0.573 174.277 174.900 -0.083 0.000 0.997 37 G CA 0.074 45.133 45.100 -0.069 0.000 0.652 37 G HN 0.592 8.719 8.290 -0.085 0.112 0.500 38 L N 0.577 121.711 121.223 -0.149 0.000 2.464 38 L HA 0.027 4.372 4.340 -0.179 -0.113 0.264 38 L C 0.245 177.081 176.870 -0.056 0.000 1.199 38 L CA 0.017 54.727 54.840 -0.218 0.000 0.818 38 L CB 0.229 41.933 42.059 -0.592 0.000 1.102 38 L HN -0.519 7.544 8.230 -0.172 0.064 0.473 39 T N 2.194 116.793 114.554 0.075 0.000 2.766 39 T HA 0.019 4.408 4.350 0.064 0.000 0.295 39 T C -0.732 174.087 174.700 0.200 0.000 1.024 39 T CA -0.768 61.406 62.100 0.123 0.000 1.018 39 T CB 1.106 70.045 68.868 0.120 0.000 1.002 39 T HN 0.330 9.033 8.240 0.142 -0.378 0.532 40 E N 0.458 120.731 120.200 0.120 0.000 2.366 40 E HA -0.102 4.493 4.350 0.138 -0.163 0.266 40 E C 0.213 176.859 176.600 0.077 0.000 1.051 40 E CA 0.048 56.512 56.400 0.107 0.000 0.884 40 E CB 0.485 30.214 29.700 0.049 0.000 1.006 40 E HN 0.089 8.497 8.360 0.079 0.000 0.417 41 G N 1.803 110.632 108.800 0.049 0.000 2.466 41 G HA2 -0.214 3.724 3.960 -0.037 0.000 0.316 41 G HA3 -0.214 3.689 3.960 -0.095 0.000 0.316 41 G C -2.317 172.468 174.900 -0.193 0.000 1.270 41 G CA -0.785 44.279 45.100 -0.060 0.000 0.982 41 G HN 0.200 8.538 8.290 0.080 0.000 0.506 42 L N 0.169 121.225 121.223 -0.280 0.000 2.417 42 L HA 0.180 4.621 4.340 -0.122 -0.174 0.268 42 L C -0.709 175.794 176.870 -0.613 0.000 1.158 42 L CA 0.335 55.013 54.840 -0.270 0.000 0.819 42 L CB 1.102 43.080 42.059 -0.134 0.000 1.112 42 L HN 0.062 8.171 8.230 -0.202 0.000 0.458 43 H N -1.074 117.997 119.070 0.001 0.000 3.017 43 H HA 0.321 5.085 4.556 0.059 -0.172 0.340 43 H C -0.148 175.208 175.328 0.046 0.000 1.014 43 H CA -1.232 54.831 56.048 0.025 0.000 1.341 43 H CB 3.404 33.161 29.762 -0.009 0.000 1.739 43 H HN 0.845 9.009 8.280 -0.012 0.108 0.506 44 G N 1.991 110.910 108.800 0.199 0.000 2.483 44 G HA2 0.296 4.352 3.960 0.159 0.000 0.248 44 G HA3 0.296 4.319 3.960 0.105 0.000 0.248 44 G C -2.820 172.187 174.900 0.179 0.000 1.248 44 G CA -0.112 45.081 45.100 0.156 0.000 0.838 44 G HN 0.639 9.058 8.290 0.215 0.000 0.566 45 F N 1.600 121.329 119.950 -0.369 0.000 2.573 45 F HA 0.880 5.443 4.527 -0.220 -0.167 0.316 45 F C -2.578 172.917 175.800 -0.507 0.000 1.148 45 F CA -3.158 54.642 58.000 -0.333 0.000 0.940 45 F CB 1.753 40.678 39.000 -0.124 0.000 1.214 45 F HN -0.138 8.209 8.300 0.079 0.000 0.448 46 H N 3.003 122.096 119.070 0.038 0.000 2.782 46 H HA 0.475 4.892 4.556 -0.232 0.000 0.347 46 H C -1.051 174.286 175.328 0.016 0.000 1.038 46 H CA -1.756 54.241 56.048 -0.085 0.000 1.255 46 H CB 3.705 33.390 29.762 -0.128 0.000 1.623 46 H HN 0.733 8.989 8.280 -0.041 0.000 0.525 47 V N 0.294 120.288 119.914 0.132 0.000 2.583 47 V HA 0.308 4.661 4.120 0.090 -0.179 0.287 47 V C -0.746 175.570 176.094 0.371 0.000 1.051 47 V CA -0.628 61.768 62.300 0.160 0.000 1.010 47 V CB 0.651 32.536 31.823 0.104 0.000 0.988 47 V HN 0.409 8.636 8.190 0.062 0.000 0.478 48 H N 4.398 123.537 119.070 0.115 0.000 2.693 48 H HA 0.380 5.032 4.556 0.160 0.000 0.348 48 H C -0.219 175.148 175.328 0.065 0.000 1.222 48 H CA -2.148 53.974 56.048 0.124 0.000 1.270 48 H CB 3.393 33.236 29.762 0.135 0.000 1.798 48 H HN -0.061 8.215 8.280 0.173 0.108 0.592 49 E N 0.426 120.720 120.200 0.158 0.000 2.360 49 E HA -0.201 4.160 4.350 0.019 0.000 0.269 49 E C -0.372 176.149 176.600 -0.131 0.000 1.022 49 E CA 0.427 56.793 56.400 -0.058 0.000 0.887 49 E CB 0.215 29.762 29.700 -0.255 0.000 0.990 49 E HN 0.351 8.818 8.360 0.178 0.000 0.426 50 F N 0.209 120.135 119.950 -0.040 0.000 2.183 50 F HA -0.320 4.022 4.527 -0.307 0.000 0.318 50 F C 0.086 175.824 175.800 -0.102 0.000 1.222 50 F CA 0.887 58.808 58.000 -0.131 0.000 0.912 50 F CB -0.603 38.371 39.000 -0.043 0.000 4.135 50 F HN -0.306 7.837 8.300 -0.262 0.000 0.137 51 G N -4.026 104.850 108.800 0.125 0.000 3.314 51 G HA2 -0.199 3.892 3.960 0.034 0.000 0.238 51 G HA3 -0.199 3.817 3.960 0.007 -0.051 0.238 51 G C -1.636 173.293 174.900 0.048 0.000 1.184 51 G CA -0.289 44.839 45.100 0.046 0.000 0.806 51 G HN 0.136 8.507 8.290 0.136 0.000 0.536 52 D N 0.197 120.660 120.400 0.104 0.000 2.339 52 D HA -0.055 4.575 4.640 -0.016 0.000 0.241 52 D C -1.328 175.010 176.300 0.063 0.000 1.183 52 D CA 0.015 54.039 54.000 0.041 0.000 0.859 52 D CB 0.294 41.083 40.800 -0.019 0.000 1.067 52 D HN -0.281 8.130 8.370 0.239 0.103 0.484 53 N N 2.321 121.035 118.700 0.022 0.000 2.423 53 N HA 0.183 5.200 4.740 0.039 -0.254 0.262 53 N C -0.176 175.336 175.510 0.004 0.000 1.467 53 N CA -0.367 52.694 53.050 0.019 0.000 0.847 53 N CB 0.527 39.013 38.487 -0.001 0.000 1.394 53 N HN -0.238 8.143 8.380 0.002 0.000 0.495 54 T N -1.561 112.993 114.554 -0.001 0.000 2.623 54 T HA -0.208 4.136 4.350 -0.010 0.000 0.254 54 T C 1.146 175.844 174.700 -0.003 0.000 1.075 54 T CA 2.403 64.499 62.100 -0.007 0.000 1.177 54 T CB 0.186 69.044 68.868 -0.016 0.000 0.869 54 T HN -0.812 7.428 8.240 -0.001 0.000 0.403 55 A N 0.111 122.932 122.820 0.001 0.000 2.132 55 A HA 0.104 4.425 4.320 0.002 0.000 0.213 55 A C -0.008 177.584 177.584 0.013 0.000 1.154 55 A CA 0.084 52.124 52.037 0.004 0.000 0.753 55 A CB 0.729 19.731 19.000 0.003 0.000 0.826 55 A HN 0.412 8.562 8.150 -0.001 0.000 0.469 56 G N -3.322 105.490 108.800 0.020 0.000 2.317 56 G HA2 -0.197 3.786 3.960 0.039 0.000 0.196 56 G HA3 -0.197 3.782 3.960 0.033 0.000 0.196 56 G C -0.048 174.880 174.900 0.046 0.000 1.255 56 G CA -0.379 44.742 45.100 0.035 0.000 1.243 56 G HN -0.555 7.747 8.290 0.019 0.000 0.535 57 C N 0.852 120.182 119.300 0.050 0.000 2.398 57 C HA -0.318 4.377 4.460 0.072 -0.192 0.279 57 C C 1.333 176.349 174.990 0.044 0.000 1.250 57 C CA 1.390 60.441 59.018 0.054 0.000 1.786 57 C CB -0.141 27.625 27.740 0.044 0.000 2.018 57 C HN 0.339 8.596 8.230 0.046 0.000 0.494 58 T N 1.051 115.623 114.554 0.030 0.000 2.915 58 T HA -0.180 4.182 4.350 0.020 0.000 0.269 58 T C 0.671 175.384 174.700 0.020 0.000 1.071 58 T CA 2.766 64.878 62.100 0.020 0.000 1.132 58 T CB -0.196 68.677 68.868 0.008 0.000 0.878 58 T HN -0.293 7.946 8.240 0.027 0.017 0.479 59 S N 2.937 118.655 115.700 0.030 0.000 2.912 59 S HA 0.119 4.662 4.470 0.023 -0.059 0.184 59 S C -1.788 172.865 174.600 0.088 0.000 1.390 59 S CA -0.577 57.646 58.200 0.038 0.000 1.088 59 S CB -0.752 62.458 63.200 0.017 0.000 1.284 59 S HN -0.061 8.103 8.310 0.035 0.168 0.502 60 A N 0.813 123.701 122.820 0.114 0.000 2.435 60 A HA -0.229 4.170 4.320 0.131 0.000 0.686 60 A C -0.935 176.739 177.584 0.151 0.000 0.138 60 A CA 0.327 52.459 52.037 0.158 0.000 0.024 60 A CB 0.227 19.375 19.000 0.246 0.000 3.974 60 A HN -0.245 7.904 8.150 0.090 0.055 0.548 61 G N 0.433 109.298 108.800 0.108 0.000 3.387 61 G HA2 0.225 4.246 3.960 0.103 0.000 0.195 61 G HA3 0.225 4.201 3.960 0.027 0.000 0.195 61 G C -2.163 172.761 174.900 0.040 0.000 1.853 61 G CA -0.695 44.450 45.100 0.075 0.000 0.879 61 G HN 0.338 8.673 8.290 0.074 0.000 0.651 62 P HA 0.022 4.255 4.420 -0.312 0.000 0.277 62 P C -1.260 175.592 177.300 -0.747 0.000 1.276 62 P CA -0.524 62.323 63.100 -0.421 0.000 0.788 62 P CB 1.460 32.885 31.700 -0.458 0.000 1.114 63 H N -3.228 115.335 119.070 -0.846 0.000 3.082 63 H HA -0.219 3.798 4.556 -0.898 0.000 0.275 63 H C -0.066 175.000 175.328 -0.436 0.000 1.032 63 H CA -0.621 55.022 56.048 -0.676 0.000 1.477 63 H CB -0.921 28.672 29.762 -0.282 0.000 1.520 63 H HN -0.098 7.308 8.280 -1.457 0.000 0.521 64 F N 4.648 124.391 119.950 -0.346 0.000 2.595 64 F HA -0.255 4.059 4.527 -0.354 0.000 0.359 64 F C -0.836 174.722 175.800 -0.403 0.000 1.147 64 F CA -0.437 57.365 58.000 -0.331 0.000 1.341 64 F CB 1.619 40.494 39.000 -0.208 0.000 1.104 64 F HN 0.049 8.365 8.300 0.026 0.000 0.603 65 N N 3.745 121.846 118.700 -0.998 0.000 3.114 65 N HA 0.234 4.664 4.740 -0.518 0.000 0.289 65 N C -1.552 173.358 175.510 -1.000 0.000 1.519 65 N CA -2.544 50.029 53.050 -0.795 0.000 1.026 65 N CB -1.141 37.074 38.487 -0.453 0.000 1.306 65 N HN 0.085 7.964 8.380 -0.836 0.000 0.495 66 P HA -0.104 3.752 4.420 -0.940 0.000 0.217 66 P C -0.204 176.900 177.300 -0.327 0.000 1.150 66 P CA 1.954 64.611 63.100 -0.739 0.000 0.832 66 P CB -0.209 31.287 31.700 -0.340 0.000 0.787 67 L N -4.272 116.816 121.223 -0.226 0.000 2.599 67 L HA 0.139 4.416 4.340 -0.105 0.000 0.230 67 L C -0.086 176.718 176.870 -0.109 0.000 1.141 67 L CA -0.419 54.347 54.840 -0.123 0.000 0.877 67 L CB -0.080 41.934 42.059 -0.075 0.000 1.009 67 L HN -0.559 7.535 8.230 -0.227 0.000 0.447 68 S N -2.095 113.514 115.700 -0.152 0.000 3.929 68 S HA -0.353 4.101 4.470 -0.145 -0.071 0.351 68 S C -1.179 173.395 174.600 -0.043 0.000 1.021 68 S CA 1.007 59.143 58.200 -0.107 0.000 1.049 68 S CB -1.063 62.091 63.200 -0.077 0.000 0.872 68 S HN -0.185 7.754 8.310 -0.257 0.217 0.479 69 R N -2.758 117.747 120.500 0.009 0.000 2.700 69 R HA 0.335 4.778 4.340 -0.014 -0.112 0.253 69 R C -0.253 176.098 176.300 0.085 0.000 1.091 69 R CA -2.192 53.928 56.100 0.033 0.000 1.104 69 R CB 1.926 32.237 30.300 0.018 0.000 1.202 69 R HN -0.478 7.791 8.270 -0.001 0.000 0.532 70 K N -0.641 119.722 120.400 -0.062 0.000 2.102 70 K HA 0.130 4.592 4.320 0.015 -0.133 0.244 70 K C -0.511 175.750 176.600 -0.563 0.000 1.021 70 K CA -0.687 55.526 56.287 -0.123 0.000 0.913 70 K CB 0.954 33.404 32.500 -0.084 0.000 1.062 70 K HN 0.107 8.718 8.250 -0.088 -0.414 0.485 71 H N -1.257 117.503 119.070 -0.518 0.000 2.597 71 H HA -0.254 3.739 4.556 -0.939 0.000 0.370 71 H C 0.239 175.426 175.328 -0.235 0.000 1.281 71 H CA 2.106 57.864 56.048 -0.484 0.000 1.422 71 H CB 2.155 31.868 29.762 -0.081 0.000 1.524 71 H HN -0.131 8.127 8.280 -0.037 0.000 0.607 72 G N -0.293 107.924 108.800 -0.972 0.000 2.204 72 G HA2 -0.219 3.368 3.960 -0.545 0.000 0.153 72 G HA3 -0.219 3.690 3.960 -0.300 -0.129 0.153 72 G C -1.578 173.089 174.900 -0.388 0.000 1.295 72 G CA -0.450 44.318 45.100 -0.552 0.000 1.257 72 G HN -0.217 6.964 8.290 -1.848 0.000 0.495 73 G N -0.078 108.600 108.800 -0.203 0.000 2.992 73 G HA2 -0.138 3.829 3.960 -0.104 0.000 0.229 73 G HA3 -0.138 3.749 3.960 -0.122 0.000 0.229 73 G C -1.681 173.182 174.900 -0.062 0.000 1.969 73 G CA 0.387 45.415 45.100 -0.120 0.000 1.603 73 G HN -0.377 8.004 8.290 -0.174 -0.196 0.573 74 P HA 0.041 4.461 4.420 -0.001 0.000 0.244 74 P C -0.937 176.360 177.300 -0.005 0.000 1.211 74 P CA 0.936 64.034 63.100 -0.003 0.000 0.760 74 P CB -0.417 31.299 31.700 0.027 0.000 0.961 75 K N -5.614 114.774 120.400 -0.020 0.000 2.614 75 K HA 0.125 4.438 4.320 -0.011 0.000 0.198 75 K C -1.676 174.907 176.600 -0.029 0.000 1.338 75 K CA -0.271 56.006 56.287 -0.016 0.000 1.066 75 K CB 0.520 33.019 32.500 -0.002 0.000 1.119 75 K HN -0.373 7.748 8.250 -0.041 0.105 0.609 76 D N -0.083 120.287 120.400 -0.049 0.000 2.596 76 D HA 0.124 4.735 4.640 -0.048 0.000 0.234 76 D C -1.196 175.062 176.300 -0.070 0.000 1.181 76 D CA -0.774 53.188 54.000 -0.064 0.000 0.856 76 D CB 2.600 43.346 40.800 -0.091 0.000 1.498 76 D HN -0.661 7.568 8.370 -0.053 0.110 0.446 77 E N 0.199 120.360 120.200 -0.065 0.000 2.472 77 E HA -0.117 4.203 4.350 -0.051 0.000 0.196 77 E C 0.151 176.707 176.600 -0.073 0.000 1.033 77 E CA 1.025 57.391 56.400 -0.058 0.000 0.886 77 E CB 0.337 30.011 29.700 -0.043 0.000 0.944 77 E HN 0.389 8.711 8.360 -0.064 0.000 0.492 78 E N -1.422 118.716 120.200 -0.103 0.000 2.110 78 E HA -0.159 4.133 4.350 -0.097 0.000 0.220 78 E C -0.302 176.205 176.600 -0.155 0.000 0.893 78 E CA 0.734 57.057 56.400 -0.129 0.000 1.027 78 E CB 0.809 30.415 29.700 -0.158 0.000 1.017 78 E HN -0.943 7.783 8.360 -0.113 -0.433 0.522 79 R N -2.592 117.758 120.500 -0.250 0.000 1.383 79 R HA -0.457 3.651 4.340 -0.386 0.000 0.410 79 R C -1.552 174.651 176.300 -0.161 0.000 1.316 79 R CA 0.318 56.266 56.100 -0.254 0.000 1.123 79 R CB -1.223 28.986 30.300 -0.152 0.000 3.323 79 R HN -0.403 7.807 8.270 -0.305 -0.124 0.492 80 H N 4.352 123.413 119.070 -0.015 0.000 2.929 80 H HA -0.154 4.369 4.556 -0.055 0.000 0.358 80 H C 0.889 176.210 175.328 -0.012 0.000 1.111 80 H CA 0.359 56.401 56.048 -0.010 0.000 1.409 80 H CB 0.616 30.410 29.762 0.054 0.000 1.373 80 H HN -0.298 7.932 8.280 -0.370 -0.171 0.610 81 V N 2.914 122.889 119.914 0.102 0.000 2.248 81 V HA -0.122 4.025 4.120 0.045 0.000 0.309 81 V C -0.888 175.252 176.094 0.076 0.000 1.722 81 V CA -0.016 62.315 62.300 0.052 0.000 1.693 81 V CB -3.137 28.692 31.823 0.010 0.000 1.470 81 V HN 0.691 8.925 8.190 0.074 0.000 0.518 82 G N 1.642 110.507 108.800 0.110 0.000 2.599 82 G HA2 -0.106 3.915 3.960 0.101 0.000 0.235 82 G HA3 -0.106 3.939 3.960 0.141 0.000 0.235 82 G C -2.463 172.549 174.900 0.186 0.000 3.235 82 G CA 0.300 45.479 45.100 0.131 0.000 0.824 82 G HN -0.022 8.267 8.290 0.118 0.072 0.510 83 D N -2.711 117.778 120.400 0.149 0.000 2.671 83 D HA 0.372 5.087 4.640 0.125 0.000 0.273 83 D C -2.816 173.493 176.300 0.015 0.000 1.264 83 D CA -0.908 53.175 54.000 0.138 0.000 0.788 83 D CB 2.068 43.035 40.800 0.277 0.000 1.324 83 D HN -0.609 7.820 8.370 0.099 0.000 0.424 84 L N -2.493 118.685 121.223 -0.075 0.000 2.194 84 L HA 0.339 4.605 4.340 -0.123 0.000 0.248 84 L C -0.249 176.600 176.870 -0.036 0.000 1.071 84 L CA -2.204 52.487 54.840 -0.248 0.000 0.901 84 L CB 3.881 45.413 42.059 -0.877 0.000 1.497 84 L HN -0.327 7.940 8.230 0.062 0.000 0.442 85 G N -1.939 106.906 108.800 0.075 0.000 3.142 85 G HA2 0.068 4.162 3.960 0.223 0.000 0.178 85 G HA3 0.068 4.153 3.960 0.208 0.000 0.178 85 G C -1.902 173.225 174.900 0.378 0.000 1.941 85 G CA 0.675 45.914 45.100 0.232 0.000 0.902 85 G HN 0.213 8.554 8.290 0.085 0.000 0.517 86 N N -1.788 117.137 118.700 0.374 0.000 2.455 86 N HA 0.173 5.198 4.740 0.386 -0.053 0.278 86 N C -1.455 174.057 175.510 0.004 0.000 1.291 86 N CA -1.105 52.099 53.050 0.258 0.000 0.780 86 N CB 3.320 41.892 38.487 0.142 0.000 1.520 86 N HN -0.344 8.217 8.380 0.301 0.000 0.486 87 V N -5.065 114.734 119.914 -0.191 0.000 3.267 87 V HA 0.490 4.456 4.120 -0.257 0.000 0.317 87 V C -1.632 174.430 176.094 -0.053 0.000 1.131 87 V CA -2.854 59.292 62.300 -0.257 0.000 1.031 87 V CB 2.776 34.323 31.823 -0.461 0.000 1.159 87 V HN 0.967 8.995 8.190 -0.079 0.114 0.454 88 T N 1.223 115.764 114.554 -0.021 0.000 2.933 88 T HA 0.491 5.093 4.350 0.115 -0.183 0.305 88 T C -1.583 173.161 174.700 0.073 0.000 1.092 88 T CA -0.139 61.993 62.100 0.054 0.000 1.008 88 T CB 3.247 72.117 68.868 0.002 0.000 1.102 88 T HN 0.304 8.501 8.240 -0.072 0.000 0.469 89 A N 5.072 127.987 122.820 0.158 0.000 2.317 89 A HA 0.466 4.942 4.320 0.013 -0.148 0.327 89 A C -1.761 175.854 177.584 0.052 0.000 1.178 89 A CA -2.507 49.575 52.037 0.075 0.000 0.817 89 A CB 2.480 21.507 19.000 0.046 0.000 1.189 89 A HN 1.054 9.241 8.150 0.244 0.109 0.489 90 D N 3.970 124.380 120.400 0.015 0.000 2.313 90 D HA 0.160 4.808 4.640 0.013 0.000 0.247 90 D C 1.121 177.426 176.300 0.008 0.000 1.094 90 D CA 0.491 54.496 54.000 0.009 0.000 0.925 90 D CB 2.544 43.342 40.800 -0.004 0.000 1.188 90 D HN 0.302 8.590 8.370 -0.002 0.081 0.430 91 K N 0.741 121.147 120.400 0.009 0.000 2.585 91 K HA -0.233 4.097 4.320 0.015 0.000 0.194 91 K C -0.007 176.593 176.600 0.000 0.000 1.037 91 K CA 2.379 58.671 56.287 0.008 0.000 0.964 91 K CB -0.565 31.940 32.500 0.008 0.000 0.787 91 K HN 0.528 8.783 8.250 0.008 0.000 0.488 92 D N -2.319 118.078 120.400 -0.006 0.000 2.363 92 D HA -0.129 4.505 4.640 -0.009 0.000 0.220 92 D C 0.205 176.495 176.300 -0.017 0.000 0.994 92 D CA -0.329 53.664 54.000 -0.011 0.000 0.890 92 D CB -0.221 40.571 40.800 -0.014 0.000 0.906 92 D HN -0.560 7.702 8.370 -0.006 0.104 0.530 93 G N -1.225 107.563 108.800 -0.019 0.000 2.130 93 G HA2 -0.381 3.723 3.960 -0.024 0.000 0.216 93 G HA3 -0.381 3.558 3.960 -0.036 0.000 0.216 93 G C -1.849 173.014 174.900 -0.063 0.000 0.999 93 G CA 0.264 45.343 45.100 -0.034 0.000 0.686 93 G HN 0.015 8.106 8.290 -0.010 0.193 0.515 94 V N 0.320 120.202 119.914 -0.052 0.000 2.588 94 V HA 0.855 5.116 4.120 -0.092 -0.196 0.304 94 V C -2.628 173.429 176.094 -0.062 0.000 1.042 94 V CA -3.158 59.102 62.300 -0.066 0.000 0.877 94 V CB 3.221 35.015 31.823 -0.048 0.000 0.996 94 V HN -0.529 7.642 8.190 -0.032 0.000 0.425 95 A N 8.386 131.152 122.820 -0.090 0.000 2.301 95 A HA 0.435 4.866 4.320 -0.055 -0.144 0.298 95 A C -1.839 175.693 177.584 -0.087 0.000 1.185 95 A CA -1.807 50.178 52.037 -0.086 0.000 0.830 95 A CB 2.022 20.949 19.000 -0.123 0.000 1.112 95 A HN 1.079 9.048 8.150 -0.117 0.110 0.508 96 D N 3.208 123.566 120.400 -0.069 0.000 2.302 96 D HA 0.149 4.763 4.640 -0.044 0.000 0.248 96 D C -0.441 175.808 176.300 -0.084 0.000 1.094 96 D CA -0.167 53.800 54.000 -0.055 0.000 0.897 96 D CB 1.426 42.205 40.800 -0.035 0.000 1.200 96 D HN 0.198 8.528 8.370 -0.067 0.000 0.429 97 V N 4.239 124.118 119.914 -0.058 0.000 2.531 97 V HA 0.242 4.303 4.120 -0.098 0.000 0.301 97 V C -1.758 174.366 176.094 0.051 0.000 1.034 97 V CA -1.335 60.929 62.300 -0.060 0.000 0.865 97 V CB 2.403 34.153 31.823 -0.123 0.000 0.995 97 V HN 0.373 8.550 8.190 -0.022 0.000 0.424 98 S N 4.695 120.436 115.700 0.068 0.000 2.607 98 S HA 0.186 4.937 4.470 0.241 -0.136 0.196 98 S C -1.056 173.617 174.600 0.122 0.000 0.911 98 S CA -0.382 57.898 58.200 0.132 0.000 1.133 98 S CB 0.360 63.603 63.200 0.072 0.000 1.612 98 S HN 0.033 8.359 8.310 0.027 0.000 0.437 99 I N 2.395 123.042 120.570 0.128 0.000 2.498 99 I HA 0.124 4.360 4.170 0.110 0.000 0.301 99 I C -1.741 174.457 176.117 0.136 0.000 0.984 99 I CA -0.681 60.697 61.300 0.130 0.000 1.204 99 I CB 2.814 40.919 38.000 0.176 0.000 1.362 99 I HN -0.533 7.751 8.210 0.124 0.000 0.471 100 E N 4.147 124.418 120.200 0.119 0.000 2.248 100 E HA 0.450 5.055 4.350 0.128 -0.178 0.272 100 E C -1.272 175.388 176.600 0.101 0.000 1.008 100 E CA -0.798 55.669 56.400 0.112 0.000 0.856 100 E CB 1.956 31.710 29.700 0.091 0.000 1.120 100 E HN 0.049 8.474 8.360 0.107 0.000 0.397 101 D N 1.023 121.480 120.400 0.096 0.000 2.736 101 D HA 0.228 4.905 4.640 0.063 0.000 0.223 101 D C -1.687 174.650 176.300 0.062 0.000 1.231 101 D CA -0.740 53.305 54.000 0.075 0.000 0.818 101 D CB 2.789 43.636 40.800 0.078 0.000 1.587 101 D HN 0.066 8.499 8.370 0.105 0.000 0.463 102 S N 2.753 118.479 115.700 0.044 0.000 2.383 102 S HA 0.276 4.768 4.470 0.036 0.000 0.227 102 S C -1.123 173.491 174.600 0.023 0.000 1.261 102 S CA -0.110 58.109 58.200 0.033 0.000 1.262 102 S CB -0.735 62.482 63.200 0.028 0.000 0.992 102 S HN 0.489 8.822 8.310 0.038 0.000 0.491 103 V N 0.008 119.935 119.914 0.023 0.000 3.062 103 V HA 0.114 4.240 4.120 0.011 0.000 0.231 103 V C -1.608 174.492 176.094 0.010 0.000 1.632 103 V CA 0.076 62.384 62.300 0.014 0.000 1.115 103 V CB 1.512 33.342 31.823 0.011 0.000 1.041 103 V HN -0.561 7.769 8.190 0.032 -0.121 0.443 104 I N -0.147 120.432 120.570 0.014 0.000 2.823 104 I HA 0.200 4.358 4.170 -0.020 0.000 0.290 104 I C -2.195 173.901 176.117 -0.035 0.000 1.091 104 I CA -0.033 61.260 61.300 -0.013 0.000 1.365 104 I CB 0.643 38.635 38.000 -0.013 0.000 1.427 104 I HN -0.262 8.314 8.210 0.030 -0.348 0.583 105 S N -0.192 115.455 115.700 -0.087 0.000 2.587 105 S HA 0.161 4.631 4.470 -0.108 -0.065 0.269 105 S C -0.764 173.734 174.600 -0.170 0.000 1.154 105 S CA -0.501 57.636 58.200 -0.105 0.000 0.824 105 S CB 3.372 66.543 63.200 -0.050 0.000 1.118 105 S HN -0.285 7.961 8.310 -0.106 0.000 0.462 106 L N 3.505 124.623 121.223 -0.176 0.000 2.399 106 L HA 0.118 4.317 4.340 -0.234 0.000 0.257 106 L C -0.815 175.994 176.870 -0.102 0.000 1.236 106 L CA -0.061 54.669 54.840 -0.183 0.000 1.144 106 L CB -1.029 40.919 42.059 -0.186 0.000 1.379 106 L HN 0.602 9.239 8.230 -0.140 -0.491 0.414 107 S N 1.524 117.175 115.700 -0.083 0.000 2.536 107 S HA 0.068 4.515 4.470 -0.039 0.000 0.246 107 S C -0.443 174.142 174.600 -0.026 0.000 1.077 107 S CA 0.053 58.226 58.200 -0.044 0.000 1.091 107 S CB 1.124 64.305 63.200 -0.031 0.000 1.148 107 S HN -0.128 8.085 8.310 -0.099 0.038 0.447 108 G N 6.023 114.813 108.800 -0.017 0.000 2.733 108 G HA2 -0.220 3.749 3.960 0.015 0.000 0.686 108 G HA3 -0.220 3.758 3.960 0.029 0.000 0.686 108 G C -0.551 174.348 174.900 -0.002 0.000 1.373 108 G CA -0.573 44.532 45.100 0.009 0.000 0.838 108 G HN -0.301 7.975 8.290 -0.023 0.000 0.588 109 D N 0.314 120.727 120.400 0.021 0.000 2.264 109 D HA -0.215 4.447 4.640 -0.065 -0.061 0.208 109 D C 0.201 176.389 176.300 -0.186 0.000 0.966 109 D CA 2.438 56.413 54.000 -0.043 0.000 0.864 109 D CB 0.161 40.975 40.800 0.023 0.000 0.933 109 D HN 0.353 8.754 8.370 0.051 0.000 0.499 110 H N -5.204 113.868 119.070 0.004 0.000 2.542 110 H HA 0.237 4.793 4.556 0.000 0.000 0.283 110 H C 0.002 175.318 175.328 -0.019 0.000 1.059 110 H CA 0.099 56.145 56.048 -0.004 0.000 1.162 110 H CB 0.166 29.925 29.762 -0.005 0.000 1.539 110 H HN -0.045 8.247 8.280 0.132 0.067 0.543 111 S N -1.901 113.798 115.700 -0.002 0.000 2.517 111 S HA 0.082 4.550 4.470 -0.003 0.000 0.228 111 S C -0.013 174.526 174.600 -0.103 0.000 1.060 111 S CA 2.180 60.357 58.200 -0.039 0.000 0.937 111 S CB 2.867 66.032 63.200 -0.058 0.000 0.840 111 S HN -0.511 7.702 8.310 -0.038 0.074 0.546 112 I N -7.429 113.039 120.570 -0.171 0.000 5.480 112 I HA 0.116 4.187 4.170 -0.166 0.000 0.342 112 I C -1.360 174.607 176.117 -0.251 0.000 0.876 112 I CA 0.971 62.108 61.300 -0.271 0.000 1.721 112 I CB 0.751 38.389 38.000 -0.603 0.000 2.620 112 I HN -0.994 7.127 8.210 -0.148 0.000 0.870 113 I N 2.764 123.195 120.570 -0.231 0.000 2.752 113 I HA -0.371 3.716 4.170 -0.139 0.000 0.289 113 I C 0.687 176.736 176.117 -0.113 0.000 1.197 113 I CA 1.660 62.871 61.300 -0.148 0.000 1.432 113 I CB -1.166 36.764 38.000 -0.115 0.000 1.359 113 I HN -0.663 7.409 8.210 -0.231 0.000 0.571 114 G N 5.328 114.075 108.800 -0.089 0.000 2.267 114 G HA2 -0.540 3.382 3.960 -0.063 0.000 0.257 114 G HA3 -0.540 3.473 3.960 -0.103 -0.115 0.257 114 G C -0.613 174.232 174.900 -0.092 0.000 0.998 114 G CA 0.545 45.594 45.100 -0.086 0.000 0.620 114 G HN 0.606 8.850 8.290 -0.075 0.000 0.529 115 R N 0.459 120.905 120.500 -0.090 0.000 2.668 115 R HA 0.007 4.346 4.340 -0.063 -0.037 0.268 115 R C -1.121 175.175 176.300 -0.007 0.000 1.232 115 R CA 0.392 56.461 56.100 -0.053 0.000 1.166 115 R CB 1.136 31.411 30.300 -0.042 0.000 1.179 115 R HN -0.673 7.330 8.270 -0.101 0.206 0.606 116 T N -2.782 111.783 114.554 0.019 0.000 2.910 116 T HA 0.495 4.922 4.350 -0.004 -0.080 0.287 116 T C -1.905 172.780 174.700 -0.025 0.000 1.050 116 T CA -2.214 59.884 62.100 -0.003 0.000 1.011 116 T CB 1.817 70.681 68.868 -0.006 0.000 1.195 116 T HN -0.260 8.005 8.240 0.040 0.000 0.540 117 L N 2.767 123.947 121.223 -0.073 0.000 2.506 117 L HA 0.865 5.309 4.340 -0.149 -0.194 0.257 117 L C -3.237 173.546 176.870 -0.145 0.000 0.964 117 L CA -0.416 54.367 54.840 -0.095 0.000 0.836 117 L CB 4.491 46.558 42.059 0.013 0.000 1.384 117 L HN 0.094 8.279 8.230 -0.075 0.000 0.410 118 V N 2.674 122.483 119.914 -0.175 0.000 2.709 118 V HA 0.607 4.642 4.120 -0.140 0.000 0.308 118 V C -2.546 173.463 176.094 -0.141 0.000 1.062 118 V CA -3.002 59.194 62.300 -0.174 0.000 0.901 118 V CB 3.320 35.001 31.823 -0.237 0.000 1.003 118 V HN 0.416 8.510 8.190 -0.159 0.000 0.425 119 V N 7.834 127.664 119.914 -0.140 0.000 2.850 119 V HA 0.621 4.918 4.120 0.041 -0.152 0.315 119 V C -1.630 174.356 176.094 -0.180 0.000 1.064 119 V CA -1.864 60.399 62.300 -0.061 0.000 0.979 119 V CB 2.553 34.388 31.823 0.019 0.000 1.039 119 V HN -0.230 7.875 8.190 -0.143 0.000 0.452 120 H N 2.016 121.146 119.070 0.099 0.000 2.538 120 H HA 0.370 5.075 4.556 0.120 -0.077 0.353 120 H C -0.996 174.441 175.328 0.182 0.000 1.109 120 H CA -1.047 55.080 56.048 0.131 0.000 1.192 120 H CB 3.623 33.476 29.762 0.151 0.000 1.555 120 H HN 0.680 9.027 8.280 0.268 0.094 0.518 121 E N 2.364 122.733 120.200 0.282 0.000 2.511 121 E HA -0.121 4.546 4.350 0.529 0.000 0.196 121 E C -0.422 176.317 176.600 0.232 0.000 1.066 121 E CA -0.363 56.229 56.400 0.320 0.000 0.871 121 E CB 0.376 30.187 29.700 0.185 0.000 0.863 121 E HN -0.094 8.403 8.360 0.229 0.000 0.520 122 K N -3.105 117.386 120.400 0.152 0.000 2.352 122 K HA 0.403 4.682 4.320 -0.069 0.000 0.240 122 K C -1.490 175.103 176.600 -0.012 0.000 1.017 122 K CA -2.866 53.432 56.287 0.018 0.000 0.851 122 K CB 1.909 34.432 32.500 0.039 0.000 1.261 122 K HN -0.894 7.408 8.250 0.224 0.083 0.451 123 A N -0.565 122.219 122.820 -0.061 0.000 2.521 123 A HA -0.102 4.196 4.320 -0.035 0.000 0.237 123 A C -0.660 176.944 177.584 0.033 0.000 1.087 123 A CA 0.838 52.861 52.037 -0.024 0.000 0.777 123 A CB 0.566 19.549 19.000 -0.029 0.000 1.035 123 A HN 0.236 8.344 8.150 -0.070 0.000 0.510 124 D N -0.983 119.461 120.400 0.073 0.000 2.198 124 D HA 0.116 4.807 4.640 0.086 0.000 0.247 124 D C -0.954 175.416 176.300 0.117 0.000 1.010 124 D CA -0.755 53.317 54.000 0.120 0.000 0.880 124 D CB 2.830 43.768 40.800 0.231 0.000 1.209 124 D HN -0.241 8.171 8.370 0.070 0.000 0.451 125 D N 3.845 124.319 120.400 0.124 0.000 2.379 125 D HA 0.084 4.766 4.640 0.070 0.000 0.208 125 D C -0.174 176.198 176.300 0.121 0.000 1.065 125 D CA -0.826 53.232 54.000 0.096 0.000 0.848 125 D CB 1.060 41.900 40.800 0.067 0.000 0.949 125 D HN 0.355 8.799 8.370 0.123 0.000 0.509 126 L N -1.916 119.436 121.223 0.216 0.000 3.721 126 L HA -0.499 3.945 4.340 0.173 0.000 0.625 126 L C 0.861 177.772 176.870 0.068 0.000 1.186 126 L CA 1.212 56.135 54.840 0.138 0.000 0.961 126 L CB -3.285 38.794 42.059 0.032 0.000 1.418 126 L HN 0.287 9.051 8.230 0.305 -0.351 0.838 127 G N -0.626 108.266 108.800 0.154 0.000 2.900 127 G HA2 -0.539 3.536 3.960 0.083 0.000 0.223 127 G HA3 -0.539 3.472 3.960 -0.020 -0.063 0.223 127 G C -1.546 173.377 174.900 0.039 0.000 1.293 127 G CA 0.817 45.950 45.100 0.054 0.000 0.792 127 G HN 0.182 8.700 8.290 0.379 0.000 0.527 128 K N 1.926 122.344 120.400 0.029 0.000 2.589 128 K HA 0.245 4.580 4.320 0.025 0.000 0.253 128 K C -1.902 174.711 176.600 0.020 0.000 0.974 128 K CA -0.575 55.724 56.287 0.021 0.000 0.835 128 K CB 2.643 35.146 32.500 0.006 0.000 1.272 128 K HN -0.470 7.727 8.250 0.024 0.068 0.444 129 G N 4.012 112.825 108.800 0.022 0.000 2.446 129 G HA2 0.365 4.334 3.960 0.015 0.000 0.200 129 G HA3 0.365 4.587 3.960 0.020 -0.249 0.200 129 G C -0.868 174.039 174.900 0.012 0.000 1.707 129 G CA 0.632 45.742 45.100 0.017 0.000 0.697 129 G HN 0.227 8.694 8.290 0.026 -0.162 0.675 130 G N 0.995 109.803 108.800 0.012 0.000 2.865 130 G HA2 0.274 4.238 3.960 0.007 0.000 0.204 130 G HA3 0.274 4.239 3.960 0.008 0.000 0.204 130 G C -1.159 173.744 174.900 0.007 0.000 1.140 130 G CA -0.096 45.010 45.100 0.008 0.000 0.842 130 G HN -0.002 8.436 8.290 0.015 -0.139 0.631 131 N N -1.191 117.513 118.700 0.007 0.000 2.890 131 N HA 0.296 5.038 4.740 0.003 0.000 0.317 131 N C 0.139 175.650 175.510 0.002 0.000 1.355 131 N CA -1.335 51.717 53.050 0.004 0.000 0.803 131 N CB 1.971 40.461 38.487 0.004 0.000 1.465 131 N HN -0.639 7.746 8.380 0.009 0.000 0.591 132 E N 1.044 121.244 120.200 -0.001 0.000 2.048 132 E HA -0.422 3.926 4.350 -0.003 0.000 0.202 132 E C 1.784 178.379 176.600 -0.008 0.000 1.021 132 E CA 3.687 60.084 56.400 -0.004 0.000 0.825 132 E CB -0.349 29.348 29.700 -0.005 0.000 0.756 132 E HN 0.534 8.894 8.360 -0.000 0.000 0.454 133 E N -1.735 118.459 120.200 -0.011 0.000 2.273 133 E HA -0.276 4.054 4.350 -0.034 0.000 0.198 133 E C 2.276 178.862 176.600 -0.023 0.000 1.002 133 E CA 2.236 58.622 56.400 -0.022 0.000 0.828 133 E CB -0.870 28.821 29.700 -0.015 0.000 0.747 133 E HN 0.507 8.862 8.360 -0.009 0.000 0.491 134 S N -1.659 114.040 115.700 -0.002 0.000 2.368 134 S HA -0.232 4.334 4.470 0.025 -0.081 0.224 134 S C 1.451 176.073 174.600 0.036 0.000 1.029 134 S CA 3.870 62.082 58.200 0.021 0.000 0.988 134 S CB -0.054 63.163 63.200 0.028 0.000 0.838 134 S HN -0.369 7.771 8.310 0.001 0.170 0.462 135 T N -1.955 112.610 114.554 0.018 0.000 3.088 135 T HA -0.007 4.458 4.350 0.037 -0.093 0.259 135 T C 0.924 175.639 174.700 0.025 0.000 1.122 135 T CA 2.458 64.572 62.100 0.023 0.000 1.095 135 T CB 0.106 68.979 68.868 0.007 0.000 0.930 135 T HN 0.077 8.222 8.240 0.007 0.099 0.508 136 K N 2.087 122.478 120.400 -0.016 0.000 2.253 136 K HA 0.055 4.353 4.320 -0.037 0.000 0.225 136 K C 0.848 177.342 176.600 -0.178 0.000 1.037 136 K CA 2.083 58.333 56.287 -0.062 0.000 0.928 136 K CB 0.555 33.018 32.500 -0.061 0.000 1.057 136 K HN -0.714 7.337 8.250 -0.024 0.184 0.462 137 T N -2.577 111.826 114.554 -0.251 0.000 2.754 137 T HA -0.044 3.784 4.350 -0.870 0.000 0.238 137 T C 1.368 175.743 174.700 -0.542 0.000 1.091 137 T CA 1.527 63.331 62.100 -0.495 0.000 1.358 137 T CB 0.964 69.664 68.868 -0.281 0.000 1.006 137 T HN -0.338 8.012 8.240 -0.161 -0.206 0.411 138 G N -0.891 107.718 108.800 -0.319 0.000 4.791 138 G HA2 -0.045 4.121 3.960 0.048 0.000 0.219 138 G HA3 -0.045 3.960 3.960 -0.362 -0.262 0.219 138 G C -1.433 173.454 174.900 -0.021 0.000 0.699 138 G CA -0.016 44.983 45.100 -0.169 0.000 1.017 138 G HN -0.400 7.763 8.290 -0.212 0.000 0.670 139 N N -1.181 117.494 118.700 -0.042 0.000 2.713 139 N HA -0.516 4.213 4.740 -0.020 0.000 0.251 139 N C 0.614 176.113 175.510 -0.019 0.000 1.117 139 N CA 1.389 54.430 53.050 -0.015 0.000 0.770 139 N CB -0.284 38.210 38.487 0.013 0.000 1.137 139 N HN 0.336 8.594 8.380 -0.065 0.083 0.566 140 A N -2.217 120.560 122.820 -0.072 0.000 2.292 140 A HA -0.143 4.363 4.320 -0.033 -0.206 0.209 140 A C 0.915 178.499 177.584 0.001 0.000 1.209 140 A CA 1.088 53.063 52.037 -0.104 0.000 0.746 140 A CB -0.533 18.176 19.000 -0.486 0.000 0.764 140 A HN 0.435 8.451 8.150 -0.110 0.068 0.492 141 G N -2.201 106.618 108.800 0.031 0.000 2.413 141 G HA2 -0.392 3.595 3.960 0.045 0.000 0.259 141 G HA3 -0.392 3.598 3.960 0.050 0.000 0.259 141 G C -0.385 174.574 174.900 0.097 0.000 1.003 141 G CA 0.927 46.062 45.100 0.059 0.000 0.629 141 G HN 0.098 8.258 8.290 0.009 0.136 0.548 142 S N -0.821 114.977 115.700 0.163 0.000 2.578 142 S HA 0.180 4.738 4.470 0.146 0.000 0.272 142 S C -2.025 172.748 174.600 0.288 0.000 1.145 142 S CA -0.901 57.407 58.200 0.181 0.000 0.835 142 S CB 1.262 64.543 63.200 0.134 0.000 1.104 142 S HN -0.076 8.242 8.310 0.194 0.108 0.458 143 R N 1.214 121.824 120.500 0.183 0.000 2.531 143 R HA 0.355 4.714 4.340 0.032 0.000 0.260 143 R C -1.213 175.111 176.300 0.041 0.000 1.144 143 R CA -0.593 55.557 56.100 0.085 0.000 1.171 143 R CB 1.180 31.510 30.300 0.049 0.000 1.199 143 R HN 0.215 8.565 8.270 0.133 0.000 0.594 144 L N -3.753 117.451 121.223 -0.032 0.000 2.736 144 L HA 0.281 4.745 4.340 -0.010 -0.130 0.273 144 L C -1.372 175.464 176.870 -0.056 0.000 0.901 144 L CA -1.214 53.609 54.840 -0.028 0.000 1.094 144 L CB 0.649 42.698 42.059 -0.016 0.000 1.628 144 L HN -0.456 7.718 8.230 -0.093 0.000 0.345 145 A N 0.665 123.453 122.820 -0.054 0.000 2.567 145 A HA -0.147 4.252 4.320 -0.040 -0.103 0.240 145 A C -0.516 177.028 177.584 -0.066 0.000 1.053 145 A CA 0.885 52.891 52.037 -0.052 0.000 0.755 145 A CB -0.407 18.565 19.000 -0.048 0.000 0.978 145 A HN 0.013 8.132 8.150 -0.053 0.000 0.507 146 C N 0.215 119.481 119.300 -0.057 0.000 2.707 146 C HA 0.926 5.454 4.460 -0.081 -0.116 0.313 146 C C -0.814 174.149 174.990 -0.045 0.000 1.209 146 C CA -2.774 56.205 59.018 -0.065 0.000 1.635 146 C CB 3.423 31.120 27.740 -0.072 0.000 2.206 146 C HN -0.376 7.828 8.230 -0.043 0.000 0.485 147 G N 0.013 108.786 108.800 -0.045 0.000 2.600 147 G HA2 0.572 4.519 3.960 -0.022 0.000 0.293 147 G HA3 0.572 4.696 3.960 -0.019 -0.175 0.293 147 G C -2.737 172.150 174.900 -0.021 0.000 1.408 147 G CA 0.012 45.096 45.100 -0.026 0.000 0.782 147 G HN 0.262 8.514 8.290 -0.063 0.000 0.482 148 V N -1.410 118.498 119.914 -0.010 0.000 2.667 148 V HA 0.369 4.486 4.120 -0.005 0.000 0.308 148 V C -0.843 175.256 176.094 0.009 0.000 1.048 148 V CA -2.160 60.138 62.300 -0.004 0.000 0.928 148 V CB 2.121 33.939 31.823 -0.008 0.000 1.004 148 V HN -0.345 7.840 8.190 -0.008 0.000 0.444 149 I N 2.644 123.222 120.570 0.014 0.000 2.416 149 I HA -0.012 4.195 4.170 0.063 0.000 0.288 149 I C -0.391 175.735 176.117 0.015 0.000 1.051 149 I CA -1.150 60.171 61.300 0.035 0.000 1.375 149 I CB -1.684 36.337 38.000 0.034 0.000 1.407 149 I HN 0.017 8.229 8.210 0.003 0.000 0.516 150 G N 6.114 114.930 108.800 0.027 0.000 2.471 150 G HA2 0.343 4.304 3.960 0.002 0.000 0.332 150 G HA3 0.343 4.375 3.960 0.016 -0.062 0.332 150 G C -2.343 172.566 174.900 0.015 0.000 1.176 150 G CA -1.812 43.296 45.100 0.014 0.000 0.949 150 G HN -0.400 7.899 8.290 0.046 0.019 0.488 151 I N -0.914 119.659 120.570 0.006 0.000 2.498 151 I HA 0.195 4.370 4.170 0.009 0.000 0.290 151 I C -0.252 175.873 176.117 0.012 0.000 1.032 151 I CA -0.537 60.765 61.300 0.004 0.000 1.073 151 I CB 3.379 41.372 38.000 -0.011 0.000 1.251 151 I HN 0.241 8.453 8.210 0.003 0.000 0.426 152 A N 7.451 130.284 122.820 0.021 0.000 2.390 152 A HA 0.241 4.574 4.320 0.022 0.000 0.232 152 A C -0.429 177.172 177.584 0.028 0.000 1.233 152 A CA -0.159 51.894 52.037 0.027 0.000 0.907 152 A CB 0.810 19.834 19.000 0.040 0.000 0.967 152 A HN 0.472 8.637 8.150 0.024 0.000 0.512 153 Q N 0.000 119.813 119.800 0.022 0.000 2.315 153 Q HA 0.000 4.401 4.340 0.016 -0.052 0.214 153 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 153 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 153 Q HN 0.000 8.222 8.270 0.016 0.058 0.481