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 2yuf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEAL DAAAALSVAE CVERMAPTLP KSDLNEVKEL LKTNKKLAKM DATA SEQUENCE IGHIFEMNDD DPHKEEEIRK YSAIYGRFDS KRKDGKHLTL HELTVNEAAA DATA SEQUENCE QLCVKDNALL TRRDELFALA RQISREVTYK YTYRTTSGPS SG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.893 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 S N 0.525 116.215 115.700 -0.017 0.000 3.760 2 S HA -0.248 4.209 4.470 -0.022 0.000 0.734 2 S C -0.627 173.966 174.600 -0.011 0.000 1.581 2 S CA 0.241 58.432 58.200 -0.016 0.000 1.575 2 S CB 0.863 64.056 63.200 -0.011 0.000 0.391 2 S HN 0.091 8.388 8.310 -0.022 0.000 0.901 3 S N -1.016 114.678 115.700 -0.009 0.000 4.696 3 S HA -0.014 4.453 4.470 -0.006 0.000 0.185 3 S C -0.935 173.663 174.600 -0.004 0.000 1.139 3 S CA 0.876 59.072 58.200 -0.007 0.000 1.227 3 S CB 0.411 63.607 63.200 -0.007 0.000 1.682 3 S HN 0.129 8.433 8.310 -0.010 0.000 0.551 4 G N 2.759 111.557 108.800 -0.003 0.000 2.557 4 G HA2 0.380 4.341 3.960 0.001 0.000 0.310 4 G HA3 0.380 4.341 3.960 0.002 0.000 0.310 4 G C -0.365 174.538 174.900 0.004 0.000 1.328 4 G CA -0.289 44.812 45.100 0.001 0.000 0.945 4 G HN -0.052 8.235 8.290 -0.005 0.000 0.494 5 S N 2.487 118.191 115.700 0.007 0.000 2.640 5 S HA 0.059 4.537 4.470 0.013 0.000 0.262 5 S C 0.088 174.700 174.600 0.020 0.000 1.232 5 S CA -0.377 57.832 58.200 0.014 0.000 0.988 5 S CB 0.223 63.433 63.200 0.016 0.000 1.034 5 S HN -0.136 8.178 8.310 0.006 0.000 0.569 6 S N 0.171 115.889 115.700 0.031 0.000 2.652 6 S HA 0.054 4.543 4.470 0.032 0.000 0.267 6 S C 0.499 175.117 174.600 0.029 0.000 1.201 6 S CA -0.525 57.697 58.200 0.036 0.000 0.996 6 S CB 0.411 63.645 63.200 0.056 0.000 1.054 6 S HN -0.094 8.237 8.310 0.035 0.000 0.561 7 G N 1.224 110.042 108.800 0.029 0.000 3.311 7 G HA2 0.095 4.067 3.960 0.020 0.000 0.169 7 G HA3 0.095 4.068 3.960 0.021 0.000 0.169 7 G C -0.835 174.080 174.900 0.025 0.000 1.852 7 G CA -0.403 44.711 45.100 0.023 0.000 1.010 7 G HN 0.012 8.321 8.290 0.032 0.000 0.530 8 E N 0.163 120.377 120.200 0.024 0.000 2.221 8 E HA 0.147 4.513 4.350 0.026 0.000 0.268 8 E C -0.437 176.181 176.600 0.029 0.000 0.933 8 E CA -0.723 55.692 56.400 0.026 0.000 0.809 8 E CB 1.466 31.180 29.700 0.022 0.000 1.190 8 E HN 0.029 8.402 8.360 0.022 0.000 0.406 9 A N 2.002 124.841 122.820 0.033 0.000 2.051 9 A HA 0.272 4.611 4.320 0.032 0.000 0.218 9 A C -0.078 177.531 177.584 0.041 0.000 1.575 9 A CA 0.082 52.141 52.037 0.037 0.000 0.700 9 A CB 0.695 19.721 19.000 0.043 0.000 1.245 9 A HN 0.404 8.574 8.150 0.032 0.000 0.536 10 L N -1.081 120.167 121.223 0.042 0.000 2.454 10 L HA 0.070 4.448 4.340 0.063 0.000 0.256 10 L C -0.595 176.298 176.870 0.039 0.000 1.136 10 L CA -0.927 53.941 54.840 0.048 0.000 0.804 10 L CB 0.640 42.725 42.059 0.043 0.000 1.181 10 L HN -0.128 8.125 8.230 0.038 0.000 0.469 11 D N -0.339 120.084 120.400 0.038 0.000 2.388 11 D HA 0.081 4.736 4.640 0.025 0.000 0.254 11 D C 0.810 177.111 176.300 0.001 0.000 1.111 11 D CA -0.044 53.969 54.000 0.022 0.000 0.993 11 D CB 2.182 42.995 40.800 0.022 0.000 1.118 11 D HN -0.113 8.286 8.370 0.048 0.000 0.502 12 A N 0.585 123.401 122.820 -0.006 0.000 1.969 12 A HA -0.165 4.150 4.320 -0.007 0.000 0.218 12 A C 1.506 179.073 177.584 -0.027 0.000 1.169 12 A CA 2.757 54.786 52.037 -0.013 0.000 0.635 12 A CB -0.099 18.892 19.000 -0.014 0.000 0.810 12 A HN 0.403 8.552 8.150 -0.002 0.000 0.445 13 A N -2.962 119.830 122.820 -0.046 0.000 1.984 13 A HA -0.057 4.231 4.320 -0.054 0.000 0.214 13 A C 1.463 179.002 177.584 -0.074 0.000 1.173 13 A CA 2.457 54.453 52.037 -0.068 0.000 0.673 13 A CB -0.814 18.125 19.000 -0.101 0.000 0.830 13 A HN 0.035 8.136 8.150 -0.045 0.022 0.453 14 A N -1.176 121.599 122.820 -0.075 0.000 1.929 14 A HA -0.161 4.111 4.320 -0.081 0.000 0.216 14 A C 1.748 179.325 177.584 -0.011 0.000 1.176 14 A CA 1.931 53.937 52.037 -0.051 0.000 0.628 14 A CB -0.857 18.136 19.000 -0.011 0.000 0.816 14 A HN -0.251 7.775 8.150 -0.065 0.086 0.444 15 A N -1.976 120.840 122.820 -0.006 0.000 1.969 15 A HA -0.263 4.063 4.320 0.009 0.000 0.218 15 A C 1.558 179.141 177.584 -0.001 0.000 1.169 15 A CA 2.659 54.697 52.037 0.002 0.000 0.635 15 A CB -0.554 18.448 19.000 0.004 0.000 0.810 15 A HN -0.045 8.098 8.150 -0.010 0.000 0.445 16 L N -2.598 118.620 121.223 -0.008 0.000 2.083 16 L HA -0.387 3.950 4.340 -0.004 0.000 0.209 16 L C 2.038 178.909 176.870 0.001 0.000 1.083 16 L CA 3.090 57.927 54.840 -0.006 0.000 0.752 16 L CB -0.188 41.863 42.059 -0.012 0.000 0.899 16 L HN -0.331 7.868 8.230 -0.015 0.021 0.433 17 S N -2.114 113.587 115.700 0.002 0.000 2.402 17 S HA -0.326 4.153 4.470 0.015 0.000 0.229 17 S C 1.582 176.189 174.600 0.011 0.000 1.021 17 S CA 3.437 61.643 58.200 0.011 0.000 0.974 17 S CB -0.538 62.671 63.200 0.015 0.000 0.800 17 S HN -0.441 7.855 8.310 -0.006 0.010 0.484 18 V N 1.117 121.036 119.914 0.009 0.000 2.488 18 V HA -0.265 3.859 4.120 0.007 0.000 0.246 18 V C 1.289 177.385 176.094 0.004 0.000 1.046 18 V CA 2.902 65.207 62.300 0.007 0.000 1.053 18 V CB -0.562 31.266 31.823 0.008 0.000 0.679 18 V HN -0.890 7.175 8.190 0.007 0.130 0.458 19 A N -0.259 122.564 122.820 0.004 0.000 1.970 19 A HA -0.047 4.473 4.320 0.003 -0.198 0.216 19 A C 2.325 179.911 177.584 0.003 0.000 1.170 19 A CA 2.555 54.594 52.037 0.003 0.000 0.645 19 A CB -0.270 18.731 19.000 0.002 0.000 0.816 19 A HN -0.161 7.991 8.150 0.004 0.000 0.447 20 E N -2.081 118.122 120.200 0.005 0.000 2.158 20 E HA -0.199 4.154 4.350 0.005 0.000 0.191 20 E C 2.140 178.743 176.600 0.005 0.000 0.982 20 E CA 2.695 59.098 56.400 0.006 0.000 0.823 20 E CB 0.106 29.812 29.700 0.010 0.000 0.766 20 E HN 0.054 8.417 8.360 0.005 0.000 0.468 21 C N -0.775 118.528 119.300 0.004 0.000 2.492 21 C HA -0.183 4.277 4.460 0.000 0.000 0.279 21 C C 1.810 176.799 174.990 -0.001 0.000 1.335 21 C CA 4.955 63.973 59.018 0.001 0.000 1.734 21 C CB 0.382 28.122 27.740 0.000 0.000 2.027 21 C HN -0.387 7.846 8.230 0.005 0.000 0.496 22 V N 0.071 119.984 119.914 -0.001 0.000 2.515 22 V HA -0.407 3.712 4.120 -0.003 0.000 0.250 22 V C 1.333 177.428 176.094 0.001 0.000 1.058 22 V CA 3.634 65.933 62.300 -0.001 0.000 1.064 22 V CB -0.029 31.794 31.823 -0.001 0.000 0.675 22 V HN -0.342 7.848 8.190 0.001 0.000 0.461 23 E N -1.199 119.002 120.200 0.002 0.000 2.299 23 E HA -0.151 4.201 4.350 0.003 0.000 0.193 23 E C 1.559 178.160 176.600 0.002 0.000 0.998 23 E CA 2.160 58.562 56.400 0.003 0.000 0.851 23 E CB -0.105 29.597 29.700 0.003 0.000 0.795 23 E HN -0.633 7.705 8.360 0.002 0.023 0.492 24 R N -2.432 118.069 120.500 0.001 0.000 2.161 24 R HA -0.034 4.307 4.340 0.001 0.000 0.213 24 R C 1.954 178.254 176.300 -0.001 0.000 1.055 24 R CA 2.427 58.527 56.100 0.000 0.000 0.996 24 R CB 0.677 30.977 30.300 0.000 0.000 0.901 24 R HN -0.615 7.506 8.270 0.001 0.150 0.456 25 M N -2.829 116.770 119.600 -0.001 0.000 2.435 25 M HA 0.105 4.583 4.480 -0.003 0.000 0.265 25 M C 1.171 177.472 176.300 0.000 0.000 1.104 25 M CA 2.566 57.864 55.300 -0.002 0.000 1.140 25 M CB 0.189 32.786 32.600 -0.004 0.000 1.372 25 M HN -0.482 7.807 8.290 -0.001 0.000 0.456 26 A N 1.864 124.685 122.820 0.002 0.000 1.865 26 A HA -0.119 4.204 4.320 0.005 0.000 0.217 26 A C -0.325 177.261 177.584 0.004 0.000 1.191 26 A CA 3.242 55.281 52.037 0.004 0.000 0.623 26 A CB -2.915 16.088 19.000 0.005 0.000 0.826 26 A HN -0.156 7.995 8.150 0.001 0.000 0.444 27 P HA -0.240 4.182 4.420 0.003 0.000 0.214 27 P C 0.683 177.984 177.300 0.002 0.000 1.163 27 P CA 2.299 65.400 63.100 0.003 0.000 0.889 27 P CB 0.016 31.718 31.700 0.002 0.000 0.790 28 T N -3.190 111.365 114.554 0.001 0.000 2.904 28 T HA -0.185 4.165 4.350 0.000 0.000 0.267 28 T C 0.341 175.042 174.700 0.001 0.000 1.059 28 T CA 1.246 63.346 62.100 0.000 0.000 1.137 28 T CB 0.445 69.312 68.868 -0.001 0.000 0.879 28 T HN -0.367 7.874 8.240 0.001 0.000 0.467 29 L N 3.599 124.823 121.223 0.002 0.000 2.416 29 L HA 0.093 4.435 4.340 0.002 0.000 0.272 29 L C -1.668 175.204 176.870 0.004 0.000 1.161 29 L CA -1.476 53.365 54.840 0.003 0.000 0.845 29 L CB 0.015 42.077 42.059 0.004 0.000 1.119 29 L HN -0.322 7.696 8.230 0.002 0.213 0.464 30 P HA 0.160 4.582 4.420 0.002 0.000 0.276 30 P C -1.244 176.059 177.300 0.005 0.000 1.261 30 P CA -0.733 62.369 63.100 0.003 0.000 0.800 30 P CB 0.610 32.311 31.700 0.001 0.000 1.066 31 K N -0.933 119.470 120.400 0.004 0.000 2.109 31 K HA 0.082 4.409 4.320 0.011 0.000 0.243 31 K C 0.310 176.912 176.600 0.003 0.000 1.006 31 K CA -0.899 55.392 56.287 0.007 0.000 0.917 31 K CB 1.264 33.768 32.500 0.006 0.000 1.081 31 K HN -0.188 8.064 8.250 0.002 0.000 0.468 32 S N -0.346 115.357 115.700 0.006 0.000 2.501 32 S HA 0.224 4.688 4.470 -0.010 0.000 0.301 32 S C -0.607 173.982 174.600 -0.019 0.000 1.096 32 S CA -0.722 57.475 58.200 -0.005 0.000 1.063 32 S CB 1.841 65.044 63.200 0.006 0.000 1.042 32 S HN 0.136 8.454 8.310 0.014 0.000 0.494 33 D N 5.046 125.424 120.400 -0.037 0.000 2.349 33 D HA 0.045 4.664 4.640 -0.034 0.000 0.266 33 D C 0.528 176.781 176.300 -0.079 0.000 1.293 33 D CA 0.345 54.315 54.000 -0.049 0.000 0.926 33 D CB 0.200 40.969 40.800 -0.051 0.000 1.090 33 D HN 0.358 8.706 8.370 -0.037 0.000 0.502 34 L N 3.895 125.081 121.223 -0.061 0.000 2.179 34 L HA -0.255 4.002 4.340 -0.137 0.000 0.208 34 L C 1.239 178.050 176.870 -0.098 0.000 1.096 34 L CA 2.285 57.075 54.840 -0.082 0.000 0.779 34 L CB 0.271 42.319 42.059 -0.018 0.000 0.922 34 L HN 0.110 8.319 8.230 -0.036 0.000 0.443 35 N N -1.499 117.161 118.700 -0.067 0.000 2.270 35 N HA -0.304 4.403 4.740 -0.054 0.000 0.181 35 N C 1.529 176.993 175.510 -0.078 0.000 1.016 35 N CA 3.318 56.333 53.050 -0.060 0.000 0.870 35 N CB -0.220 38.244 38.487 -0.039 0.000 0.979 35 N HN 0.069 8.399 8.380 -0.052 0.020 0.431 36 E N -0.725 119.423 120.200 -0.088 0.000 2.016 36 E HA -0.262 4.044 4.350 -0.073 0.000 0.190 36 E C 2.047 178.568 176.600 -0.132 0.000 0.985 36 E CA 3.087 59.432 56.400 -0.092 0.000 0.802 36 E CB 0.041 29.693 29.700 -0.080 0.000 0.762 36 E HN -0.057 8.236 8.360 -0.083 0.017 0.448 37 V N -3.659 116.136 119.914 -0.198 0.000 2.568 37 V HA -0.429 3.546 4.120 -0.241 0.000 0.253 37 V C 1.758 177.675 176.094 -0.295 0.000 1.072 37 V CA 3.188 65.305 62.300 -0.304 0.000 1.084 37 V CB -0.505 30.996 31.823 -0.536 0.000 0.676 37 V HN -0.512 7.563 8.190 -0.191 0.000 0.469 38 K N -0.091 120.175 120.400 -0.223 0.000 1.991 38 K HA -0.473 3.752 4.320 -0.158 0.000 0.212 38 K C 2.286 178.829 176.600 -0.095 0.000 1.049 38 K CA 4.107 60.308 56.287 -0.143 0.000 0.932 38 K CB -0.338 32.111 32.500 -0.085 0.000 0.717 38 K HN -0.596 7.411 8.250 -0.200 0.123 0.441 39 E N -1.163 118.989 120.200 -0.080 0.000 2.160 39 E HA -0.288 4.038 4.350 -0.042 0.000 0.195 39 E C 2.634 179.199 176.600 -0.058 0.000 0.991 39 E CA 2.809 59.176 56.400 -0.056 0.000 0.810 39 E CB -0.507 29.164 29.700 -0.048 0.000 0.742 39 E HN -0.386 7.923 8.360 -0.085 0.000 0.466 40 L N -1.612 119.561 121.223 -0.083 0.000 2.131 40 L HA -0.244 4.061 4.340 -0.058 0.000 0.210 40 L C 2.458 179.292 176.870 -0.060 0.000 1.092 40 L CA 2.494 57.288 54.840 -0.076 0.000 0.759 40 L CB -0.028 41.968 42.059 -0.105 0.000 0.903 40 L HN -0.763 7.280 8.230 -0.108 0.122 0.435 41 L N -1.606 119.579 121.223 -0.064 0.000 2.005 41 L HA -0.424 3.908 4.340 -0.014 0.000 0.207 41 L C 1.274 178.139 176.870 -0.008 0.000 1.072 41 L CA 2.746 57.572 54.840 -0.023 0.000 0.744 41 L CB -0.389 41.669 42.059 -0.002 0.000 0.895 41 L HN -0.467 7.570 8.230 -0.091 0.139 0.433 42 K N -4.257 116.136 120.400 -0.011 0.000 2.211 42 K HA -0.236 4.087 4.320 0.005 0.000 0.204 42 K C 2.124 178.720 176.600 -0.007 0.000 1.047 42 K CA 2.324 58.608 56.287 -0.004 0.000 0.935 42 K CB -0.108 32.389 32.500 -0.006 0.000 0.728 42 K HN -0.761 7.476 8.250 -0.021 0.000 0.452 43 T N -5.072 109.474 114.554 -0.014 0.000 2.978 43 T HA -0.172 4.172 4.350 -0.011 0.000 0.262 43 T C 1.066 175.759 174.700 -0.010 0.000 1.063 43 T CA 1.107 63.199 62.100 -0.014 0.000 1.140 43 T CB 0.482 69.338 68.868 -0.021 0.000 0.886 43 T HN -0.436 7.657 8.240 -0.022 0.135 0.470 44 N N 0.372 119.066 118.700 -0.011 0.000 2.530 44 N HA 0.187 4.923 4.740 -0.007 0.000 0.283 44 N C -1.636 173.875 175.510 0.002 0.000 1.238 44 N CA -0.496 52.550 53.050 -0.007 0.000 0.971 44 N CB 1.999 40.480 38.487 -0.011 0.000 1.195 44 N HN -0.622 7.648 8.380 -0.014 0.101 0.583 45 K N -1.685 118.717 120.400 0.004 0.000 2.485 45 K HA 0.057 4.387 4.320 0.016 0.000 0.200 45 K C 1.402 178.009 176.600 0.012 0.000 1.344 45 K CA 1.541 57.834 56.287 0.011 0.000 0.948 45 K CB 1.152 33.659 32.500 0.011 0.000 1.454 45 K HN 0.066 8.316 8.250 0.000 0.000 0.502 46 K N 0.502 120.904 120.400 0.004 0.000 2.103 46 K HA -0.262 4.061 4.320 0.005 0.000 0.207 46 K C 2.164 178.755 176.600 -0.015 0.000 1.048 46 K CA 3.367 59.653 56.287 -0.002 0.000 0.930 46 K CB -0.572 31.925 32.500 -0.006 0.000 0.716 46 K HN 0.021 8.272 8.250 0.002 0.000 0.444 47 L N -2.907 118.309 121.223 -0.013 0.000 2.179 47 L HA -0.139 4.176 4.340 -0.042 0.000 0.208 47 L C 1.529 178.401 176.870 0.002 0.000 1.096 47 L CA 2.569 57.400 54.840 -0.015 0.000 0.779 47 L CB -0.580 41.477 42.059 -0.002 0.000 0.922 47 L HN -0.071 8.145 8.230 -0.007 0.010 0.443 48 A N -0.361 122.470 122.820 0.019 0.000 1.929 48 A HA -0.285 4.074 4.320 0.064 0.000 0.216 48 A C 1.651 179.267 177.584 0.052 0.000 1.176 48 A CA 2.939 55.002 52.037 0.043 0.000 0.628 48 A CB -0.756 18.269 19.000 0.042 0.000 0.816 48 A HN -0.040 8.000 8.150 0.013 0.117 0.444 49 K N -3.658 116.771 120.400 0.047 0.000 2.186 49 K HA -0.151 4.258 4.320 0.149 0.000 0.202 49 K C 2.057 178.704 176.600 0.078 0.000 1.052 49 K CA 2.498 58.839 56.287 0.090 0.000 0.965 49 K CB 0.049 32.588 32.500 0.067 0.000 0.746 49 K HN -0.103 8.164 8.250 0.029 0.000 0.457 50 M N -1.259 118.316 119.600 -0.043 0.000 2.074 50 M HA -0.264 4.140 4.480 -0.127 0.000 0.259 50 M C -0.209 175.812 176.300 -0.465 0.000 1.079 50 M CA 3.479 58.657 55.300 -0.204 0.000 1.119 50 M CB 1.435 33.900 32.600 -0.226 0.000 1.297 50 M HN -0.461 7.806 8.290 -0.038 0.000 0.416 51 I N -11.319 108.984 120.570 -0.445 0.000 3.426 51 I HA 0.470 4.148 4.170 -0.820 0.000 0.329 51 I C -0.387 175.440 176.117 -0.483 0.000 1.553 51 I CA -1.752 59.169 61.300 -0.632 0.000 1.019 51 I CB -0.096 37.529 38.000 -0.626 0.000 1.376 51 I HN -0.592 7.457 8.210 -0.268 0.000 0.525 52 G N 1.805 110.453 108.800 -0.253 0.000 2.411 52 G HA2 -0.069 4.093 3.960 0.336 0.000 0.213 52 G HA3 -0.069 4.001 3.960 0.075 -0.065 0.213 52 G C 0.867 175.752 174.900 -0.026 0.000 1.166 52 G CA 1.728 46.846 45.100 0.030 0.000 0.802 52 G HN -0.365 7.730 8.290 -0.227 0.058 0.533 53 H N 0.701 119.794 119.070 0.037 0.000 2.457 53 H HA -0.325 4.263 4.556 0.054 0.000 0.297 53 H C 2.127 177.460 175.328 0.009 0.000 1.092 53 H CA 2.858 58.928 56.048 0.036 0.000 1.309 53 H CB -0.811 28.973 29.762 0.038 0.000 1.382 53 H HN -0.724 7.444 8.280 -0.186 0.000 0.535 54 I N -1.753 118.578 120.570 -0.398 0.000 2.394 54 I HA -0.391 3.760 4.170 -0.032 0.000 0.251 54 I C 0.056 176.051 176.117 -0.204 0.000 1.136 54 I CA 2.375 63.512 61.300 -0.272 0.000 1.425 54 I CB -0.339 37.376 38.000 -0.476 0.000 1.079 54 I HN -0.257 7.385 8.210 -0.895 0.031 0.425 55 F N -3.842 116.064 119.950 -0.074 0.000 2.146 55 F HA -0.215 4.404 4.527 -0.036 -0.114 0.298 55 F C 1.225 177.017 175.800 -0.012 0.000 1.096 55 F CA 1.574 59.548 58.000 -0.042 0.000 1.275 55 F CB 0.197 39.164 39.000 -0.055 0.000 1.008 55 F HN -0.797 7.229 8.300 -0.250 0.124 0.480 56 E N -3.439 116.871 120.200 0.183 0.000 2.152 56 E HA -0.207 4.208 4.350 0.109 0.000 0.192 56 E C 0.591 177.243 176.600 0.087 0.000 0.983 56 E CA 0.912 57.383 56.400 0.118 0.000 0.818 56 E CB 0.446 30.209 29.700 0.104 0.000 0.758 56 E HN -0.677 7.790 8.360 0.178 0.000 0.467 57 M N -0.452 119.198 119.600 0.084 0.000 2.061 57 M HA -0.242 4.272 4.480 0.057 0.000 0.266 57 M C -0.945 175.384 176.300 0.049 0.000 1.284 57 M CA 1.123 56.461 55.300 0.064 0.000 1.112 57 M CB 0.853 33.499 32.600 0.077 0.000 1.365 57 M HN -0.553 7.773 8.290 0.090 0.019 0.453 58 N N -1.645 117.076 118.700 0.034 0.000 2.418 58 N HA 0.031 4.790 4.740 0.031 0.000 0.283 58 N C -0.796 174.730 175.510 0.027 0.000 1.267 58 N CA -0.087 52.979 53.050 0.027 0.000 0.975 58 N CB 1.107 39.603 38.487 0.014 0.000 1.167 58 N HN -0.062 8.336 8.380 0.029 0.000 0.581 59 D N -1.759 118.655 120.400 0.023 0.000 2.338 59 D HA 0.021 4.674 4.640 0.023 0.000 0.224 59 D C 0.075 176.386 176.300 0.019 0.000 0.967 59 D CA 2.024 56.037 54.000 0.022 0.000 0.896 59 D CB 0.485 41.298 40.800 0.022 0.000 1.028 59 D HN 0.207 8.590 8.370 0.021 0.000 0.493 60 D N 0.725 121.135 120.400 0.016 0.000 2.994 60 D HA 0.117 4.767 4.640 0.016 0.000 0.240 60 D C -1.540 174.768 176.300 0.014 0.000 1.195 60 D CA 0.920 54.928 54.000 0.014 0.000 0.957 60 D CB -0.488 40.317 40.800 0.009 0.000 1.105 60 D HN -0.236 8.143 8.370 0.014 0.000 0.477 61 D N -1.040 119.374 120.400 0.023 0.000 2.620 61 D HA 0.401 5.049 4.640 0.013 0.000 0.252 61 D C -1.095 175.247 176.300 0.070 0.000 1.207 61 D CA -2.974 51.043 54.000 0.029 0.000 0.884 61 D CB 2.035 42.845 40.800 0.018 0.000 1.262 61 D HN -0.690 7.619 8.370 0.027 0.078 0.552 62 P HA -0.221 4.239 4.420 0.067 0.000 0.218 62 P C 0.460 177.851 177.300 0.152 0.000 1.146 62 P CA 1.625 64.792 63.100 0.112 0.000 0.813 62 P CB 0.276 32.053 31.700 0.128 0.000 0.778 63 H N -3.113 115.956 119.070 -0.001 0.000 2.423 63 H HA -0.216 4.334 4.556 -0.010 0.000 0.297 63 H C 1.937 177.270 175.328 0.007 0.000 1.075 63 H CA 2.467 58.514 56.048 -0.002 0.000 1.342 63 H CB 0.101 29.863 29.762 0.001 0.000 1.395 63 H HN -0.600 7.986 8.280 0.321 -0.113 0.530 64 K N 0.067 120.549 120.400 0.136 0.000 1.991 64 K HA -0.378 3.995 4.320 0.088 0.000 0.212 64 K C 2.190 178.811 176.600 0.036 0.000 1.049 64 K CA 4.011 60.342 56.287 0.074 0.000 0.932 64 K CB -0.107 32.420 32.500 0.047 0.000 0.717 64 K HN 0.171 8.363 8.250 0.141 0.143 0.441 65 E N -2.183 118.032 120.200 0.027 0.000 2.160 65 E HA -0.333 4.018 4.350 0.002 0.000 0.195 65 E C 2.615 179.206 176.600 -0.015 0.000 0.991 65 E CA 3.347 59.751 56.400 0.005 0.000 0.810 65 E CB -0.550 29.155 29.700 0.007 0.000 0.742 65 E HN -0.411 7.972 8.360 0.039 0.000 0.466 66 E N -1.901 118.284 120.200 -0.025 0.000 2.152 66 E HA -0.226 4.083 4.350 -0.070 0.000 0.192 66 E C 2.698 179.238 176.600 -0.100 0.000 0.983 66 E CA 2.863 59.219 56.400 -0.073 0.000 0.818 66 E CB -0.379 29.248 29.700 -0.122 0.000 0.758 66 E HN -0.617 7.623 8.360 -0.003 0.118 0.467 67 E N -0.814 119.356 120.200 -0.050 0.000 2.122 67 E HA -0.109 4.125 4.350 -0.193 0.000 0.190 67 E C 2.537 179.131 176.600 -0.009 0.000 0.977 67 E CA 2.277 58.649 56.400 -0.047 0.000 0.820 67 E CB 0.248 30.036 29.700 0.147 0.000 0.770 67 E HN -0.382 7.839 8.360 -0.005 0.136 0.462 68 I N 0.232 120.812 120.570 0.017 0.000 2.333 68 I HA -0.397 3.832 4.170 0.098 0.000 0.246 68 I C 1.753 177.872 176.117 0.003 0.000 1.106 68 I CA 4.328 65.648 61.300 0.032 0.000 1.411 68 I CB -0.160 37.837 38.000 -0.005 0.000 1.082 68 I HN 0.406 8.619 8.210 0.005 0.000 0.420 69 R N -2.159 118.325 120.500 -0.027 0.000 2.127 69 R HA -0.331 4.002 4.340 -0.012 0.000 0.238 69 R C 1.147 177.414 176.300 -0.055 0.000 1.134 69 R CA 3.313 59.396 56.100 -0.029 0.000 0.975 69 R CB -0.216 30.067 30.300 -0.028 0.000 0.865 69 R HN -0.053 8.088 8.270 -0.029 0.112 0.447 70 K N -4.018 116.303 120.400 -0.131 0.000 2.076 70 K HA -0.249 3.987 4.320 -0.140 0.000 0.204 70 K C 1.101 177.544 176.600 -0.261 0.000 1.051 70 K CA 1.803 57.952 56.287 -0.230 0.000 0.949 70 K CB 0.536 32.808 32.500 -0.379 0.000 0.726 70 K HN -0.644 7.498 8.250 -0.144 0.022 0.443 71 Y N -3.776 116.435 120.300 -0.150 0.000 2.314 71 Y HA -0.113 4.300 4.550 -0.227 0.000 0.293 71 Y C 1.206 177.039 175.900 -0.112 0.000 1.129 71 Y CA 1.407 59.409 58.100 -0.163 0.000 1.201 71 Y CB 0.301 38.673 38.460 -0.145 0.000 0.999 71 Y HN -0.694 7.483 8.280 -0.172 0.000 0.541 72 S N 0.121 115.861 115.700 0.066 0.000 3.829 72 S HA -0.190 4.297 4.470 0.028 0.000 0.250 72 S C -1.372 173.241 174.600 0.021 0.000 1.263 72 S CA 1.330 59.548 58.200 0.030 0.000 0.955 72 S CB -1.466 61.743 63.200 0.015 0.000 1.611 72 S HN -0.042 8.169 8.310 0.049 0.129 0.483 73 A N 3.015 125.850 122.820 0.025 0.000 2.375 73 A HA 0.440 5.019 4.320 0.038 -0.236 0.295 73 A C -1.071 176.517 177.584 0.007 0.000 1.066 73 A CA -1.245 50.816 52.037 0.039 0.000 0.722 73 A CB 2.366 21.419 19.000 0.087 0.000 1.206 73 A HN 0.047 8.181 8.150 0.029 0.033 0.435 74 I N 2.997 123.524 120.570 -0.072 0.000 3.883 74 I HA -0.018 4.090 4.170 -0.104 0.000 0.305 74 I C -0.029 175.947 176.117 -0.236 0.000 1.247 74 I CA 0.734 61.905 61.300 -0.215 0.000 1.350 74 I CB 1.046 38.798 38.000 -0.414 0.000 1.194 74 I HN 0.262 8.569 8.210 -0.066 -0.137 0.441 75 Y N -2.638 117.746 120.300 0.140 0.000 2.740 75 Y HA 0.120 4.756 4.550 0.143 0.000 0.257 75 Y C 0.595 176.591 175.900 0.160 0.000 1.064 75 Y CA -0.276 57.909 58.100 0.142 0.000 1.351 75 Y CB 1.066 39.600 38.460 0.123 0.000 1.439 75 Y HN -0.580 7.703 8.280 0.005 0.000 0.488 76 G N -2.200 106.805 108.800 0.341 0.000 2.750 76 G HA2 -0.217 3.999 3.960 0.427 0.000 0.250 76 G HA3 -0.217 3.914 3.960 0.286 0.000 0.250 76 G C -0.580 174.457 174.900 0.229 0.000 1.230 76 G CA -0.136 45.153 45.100 0.314 0.000 0.883 76 G HN -0.251 8.243 8.290 0.340 0.000 0.573 77 R N -1.247 119.351 120.500 0.164 0.000 3.055 77 R HA 0.094 4.590 4.340 0.259 0.000 0.231 77 R C -0.476 175.948 176.300 0.206 0.000 1.443 77 R CA -1.378 54.800 56.100 0.130 0.000 1.063 77 R CB 2.473 32.703 30.300 -0.117 0.000 1.514 77 R HN 0.106 8.475 8.270 0.165 0.000 0.510 78 F N -2.270 117.668 119.950 -0.019 0.000 2.810 78 F HA 0.307 4.824 4.527 -0.016 0.000 0.353 78 F C -2.091 173.689 175.800 -0.033 0.000 1.227 78 F CA -1.251 56.734 58.000 -0.025 0.000 1.210 78 F CB 0.942 39.920 39.000 -0.037 0.000 1.039 78 F HN -0.041 8.060 8.300 -0.332 0.000 0.509 79 D N -1.384 118.830 120.400 -0.310 0.000 2.804 79 D HA 0.054 4.598 4.640 -0.161 0.000 0.209 79 D C -1.008 175.169 176.300 -0.205 0.000 1.314 79 D CA -0.166 53.667 54.000 -0.278 0.000 0.894 79 D CB 1.472 42.008 40.800 -0.440 0.000 1.615 79 D HN -0.650 7.559 8.370 -0.268 0.000 0.571 80 S N 2.756 118.383 115.700 -0.121 0.000 2.410 80 S HA 0.182 4.579 4.470 -0.122 0.000 0.304 80 S C -0.434 174.117 174.600 -0.082 0.000 1.095 80 S CA 0.090 58.234 58.200 -0.093 0.000 1.089 80 S CB 0.299 63.475 63.200 -0.040 0.000 0.968 80 S HN 0.265 8.520 8.310 -0.093 0.000 0.480 81 K N 3.991 124.337 120.400 -0.090 0.000 2.443 81 K HA 0.297 4.584 4.320 -0.054 0.000 0.251 81 K C -0.683 175.887 176.600 -0.050 0.000 0.972 81 K CA -0.649 55.597 56.287 -0.068 0.000 0.833 81 K CB 2.124 34.575 32.500 -0.081 0.000 1.317 81 K HN 0.330 8.513 8.250 -0.110 0.000 0.441 82 R N -0.069 120.411 120.500 -0.035 0.000 3.749 82 R HA -0.346 3.983 4.340 -0.019 0.000 0.527 82 R C -0.984 175.308 176.300 -0.014 0.000 0.241 82 R CA 0.914 57.000 56.100 -0.023 0.000 1.639 82 R CB -0.608 29.677 30.300 -0.024 0.000 1.007 82 R HN 0.323 8.573 8.270 -0.034 0.000 0.563 83 K N 0.015 120.411 120.400 -0.006 0.000 2.684 83 K HA 0.086 4.409 4.320 0.005 0.000 0.215 83 K C -0.595 176.012 176.600 0.012 0.000 1.073 83 K CA -0.387 55.902 56.287 0.003 0.000 1.197 83 K CB -0.398 32.104 32.500 0.003 0.000 0.955 83 K HN 0.121 8.367 8.250 -0.006 0.000 0.473 84 D N 0.078 120.485 120.400 0.011 0.000 2.466 84 D HA 0.143 4.801 4.640 0.031 0.000 0.262 84 D C 0.140 176.481 176.300 0.068 0.000 1.177 84 D CA -0.150 53.867 54.000 0.029 0.000 1.035 84 D CB 1.557 42.365 40.800 0.013 0.000 1.105 84 D HN -0.587 7.684 8.370 -0.001 0.098 0.551 85 G N -2.410 106.465 108.800 0.124 0.000 5.005 85 G HA2 -0.054 4.163 3.960 0.429 0.000 0.222 85 G HA3 -0.054 4.011 3.960 0.175 0.000 0.222 85 G C -1.239 173.811 174.900 0.249 0.000 1.437 85 G CA 0.119 45.372 45.100 0.254 0.000 0.894 85 G HN -0.122 8.231 8.290 0.105 0.000 0.394 86 K N 1.710 122.283 120.400 0.287 0.000 2.356 86 K HA 0.306 4.665 4.320 0.065 0.000 0.243 86 K C -0.933 175.827 176.600 0.268 0.000 1.072 86 K CA -0.304 56.085 56.287 0.171 0.000 1.014 86 K CB -0.838 31.716 32.500 0.090 0.000 1.523 86 K HN -0.036 8.362 8.250 0.247 0.000 0.455 87 H N -0.844 118.240 119.070 0.023 0.000 2.129 87 H HA 0.088 4.668 4.556 0.040 0.000 0.165 87 H C -1.318 174.033 175.328 0.038 0.000 0.928 87 H CA -0.182 55.891 56.048 0.040 0.000 0.904 87 H CB 1.152 30.950 29.762 0.059 0.000 0.940 87 H HN 0.099 8.249 8.280 -0.216 0.000 0.394 88 L N -0.219 120.708 121.223 -0.494 0.000 2.341 88 L HA 0.347 4.775 4.340 -0.105 -0.151 0.278 88 L C -0.214 176.529 176.870 -0.212 0.000 1.005 88 L CA -0.626 54.061 54.840 -0.254 0.000 0.818 88 L CB 1.984 43.923 42.059 -0.201 0.000 1.259 88 L HN -0.451 7.028 8.230 -1.252 0.000 0.418 89 T N 2.732 117.225 114.554 -0.103 0.000 3.075 89 T HA 0.096 4.394 4.350 -0.087 0.000 0.251 89 T C 0.151 174.833 174.700 -0.029 0.000 0.979 89 T CA 0.241 62.298 62.100 -0.071 0.000 1.033 89 T CB 0.975 69.807 68.868 -0.060 0.000 1.104 89 T HN 0.414 8.719 8.240 -0.073 -0.109 0.473 90 L N -2.001 119.225 121.223 0.005 0.000 1.457 90 L HA 0.024 4.389 4.340 0.042 0.000 0.147 90 L C -0.874 176.062 176.870 0.111 0.000 1.318 90 L CA 2.574 57.442 54.840 0.047 0.000 1.241 90 L CB -0.057 42.021 42.059 0.031 0.000 2.558 90 L HN -0.848 7.385 8.230 0.004 0.000 0.487 91 H N 0.713 119.768 119.070 -0.025 0.000 2.326 91 H HA -0.186 4.380 4.556 0.016 0.000 0.301 91 H C 1.745 177.079 175.328 0.012 0.000 1.081 91 H CA 3.722 59.762 56.048 -0.014 0.000 1.334 91 H CB 0.548 30.279 29.762 -0.052 0.000 1.385 91 H HN 0.147 8.513 8.280 0.142 0.000 0.504 92 E N -0.560 119.649 120.200 0.014 0.000 2.153 92 E HA -0.233 4.213 4.350 0.161 0.000 0.194 92 E C 2.329 179.018 176.600 0.148 0.000 0.988 92 E CA 2.945 59.385 56.400 0.067 0.000 0.811 92 E CB -0.821 28.855 29.700 -0.039 0.000 0.746 92 E HN 0.547 8.916 8.360 0.014 0.000 0.466 93 L N -4.107 117.165 121.223 0.080 0.000 2.131 93 L HA -0.271 4.123 4.340 0.089 0.000 0.210 93 L C 1.974 178.883 176.870 0.065 0.000 1.092 93 L CA 2.809 57.694 54.840 0.074 0.000 0.759 93 L CB -0.559 41.532 42.059 0.052 0.000 0.903 93 L HN -0.097 8.055 8.230 0.057 0.112 0.435 94 T N 1.410 115.992 114.554 0.046 0.000 2.937 94 T HA -0.231 4.139 4.350 0.034 0.000 0.260 94 T C 1.581 176.280 174.700 -0.002 0.000 1.051 94 T CA 4.947 67.060 62.100 0.022 0.000 1.141 94 T CB -0.120 68.759 68.868 0.017 0.000 0.879 94 T HN -0.621 7.518 8.240 0.044 0.128 0.459 95 V N 2.081 121.990 119.914 -0.007 0.000 2.490 95 V HA -0.568 3.512 4.120 -0.067 0.000 0.250 95 V C 1.569 177.666 176.094 0.005 0.000 1.061 95 V CA 4.655 66.950 62.300 -0.008 0.000 1.064 95 V CB -0.569 31.321 31.823 0.112 0.000 0.670 95 V HN -0.283 7.903 8.190 -0.006 0.000 0.461 96 N N -0.266 118.466 118.700 0.054 0.000 2.039 96 N HA -0.300 4.453 4.740 0.022 0.000 0.193 96 N C 2.275 177.797 175.510 0.020 0.000 1.044 96 N CA 3.621 56.696 53.050 0.043 0.000 0.847 96 N CB -0.157 38.379 38.487 0.081 0.000 1.030 96 N HN -0.473 7.937 8.380 0.090 0.024 0.422 97 E N 0.113 120.327 120.200 0.023 0.000 2.152 97 E HA -0.299 4.059 4.350 0.014 0.000 0.192 97 E C 2.147 178.749 176.600 0.003 0.000 0.983 97 E CA 2.816 59.224 56.400 0.014 0.000 0.818 97 E CB -0.152 29.559 29.700 0.018 0.000 0.758 97 E HN -0.696 7.684 8.360 0.033 0.000 0.467 98 A N -1.343 121.474 122.820 -0.005 0.000 1.978 98 A HA -0.229 4.085 4.320 -0.010 0.000 0.220 98 A C 1.039 178.611 177.584 -0.021 0.000 1.170 98 A CA 2.804 54.831 52.037 -0.017 0.000 0.636 98 A CB -0.541 18.438 19.000 -0.035 0.000 0.810 98 A HN 0.362 8.386 8.150 -0.002 0.124 0.448 99 A N -3.762 119.045 122.820 -0.022 0.000 2.014 99 A HA -0.091 4.218 4.320 -0.019 0.000 0.210 99 A C 1.255 178.834 177.584 -0.008 0.000 1.188 99 A CA 1.537 53.563 52.037 -0.019 0.000 0.731 99 A CB 0.520 19.503 19.000 -0.029 0.000 0.858 99 A HN -0.630 7.482 8.150 -0.020 0.025 0.464 100 A N -0.561 122.257 122.820 -0.003 0.000 1.972 100 A HA -0.232 4.089 4.320 0.001 0.000 0.219 100 A C 2.058 179.642 177.584 -0.000 0.000 1.169 100 A CA 2.599 54.636 52.037 0.001 0.000 0.635 100 A CB -0.569 18.433 19.000 0.004 0.000 0.810 100 A HN -0.135 7.935 8.150 -0.003 0.078 0.446 101 Q N -2.490 117.310 119.800 -0.000 0.000 2.172 101 Q HA -0.281 4.060 4.340 0.002 0.000 0.200 101 Q C 2.370 178.370 176.000 0.001 0.000 0.964 101 Q CA 2.860 58.663 55.803 0.001 0.000 0.855 101 Q CB 0.005 28.744 28.738 0.001 0.000 0.918 101 Q HN -0.408 7.844 8.270 -0.001 0.018 0.444 102 L N -0.503 120.719 121.223 -0.000 0.000 2.109 102 L HA -0.267 4.076 4.340 0.004 0.000 0.207 102 L C 1.961 178.835 176.870 0.006 0.000 1.086 102 L CA 3.126 57.967 54.840 0.002 0.000 0.760 102 L CB -0.033 42.026 42.059 0.000 0.000 0.910 102 L HN -0.348 7.757 8.230 -0.003 0.123 0.437 103 C N -1.700 117.601 119.300 0.002 0.000 2.411 103 C HA -0.353 4.274 4.460 0.006 -0.163 0.279 103 C C 2.003 176.991 174.990 -0.003 0.000 1.288 103 C CA 4.473 63.491 59.018 -0.001 0.000 1.764 103 C CB -0.599 27.135 27.740 -0.010 0.000 1.974 103 C HN -0.037 8.193 8.230 0.000 0.000 0.498 104 V N -0.632 119.282 119.914 -0.001 0.000 2.223 104 V HA -0.434 3.682 4.120 -0.006 0.000 0.244 104 V C 2.499 178.599 176.094 0.009 0.000 1.045 104 V CA 3.340 65.641 62.300 0.001 0.000 1.000 104 V CB -0.975 30.849 31.823 0.003 0.000 0.635 104 V HN -0.722 7.443 8.190 -0.000 0.024 0.445 105 K N -1.948 118.459 120.400 0.012 0.000 2.147 105 K HA -0.188 4.142 4.320 0.017 0.000 0.205 105 K C 1.136 177.752 176.600 0.025 0.000 1.049 105 K CA 1.901 58.198 56.287 0.017 0.000 0.936 105 K CB 0.045 32.553 32.500 0.013 0.000 0.722 105 K HN -0.778 7.477 8.250 0.009 0.000 0.446 106 D N -0.204 120.212 120.400 0.027 0.000 2.458 106 D HA 0.233 4.902 4.640 0.049 0.000 0.258 106 D C -0.761 175.575 176.300 0.060 0.000 1.134 106 D CA -0.653 53.373 54.000 0.042 0.000 0.915 106 D CB 0.046 40.866 40.800 0.033 0.000 1.028 106 D HN -0.210 8.152 8.370 0.020 0.020 0.508 107 N N 3.894 122.651 118.700 0.094 0.000 2.289 107 N HA -0.362 4.513 4.740 0.006 -0.131 0.184 107 N C 1.198 176.880 175.510 0.287 0.000 1.016 107 N CA 3.144 56.268 53.050 0.124 0.000 0.872 107 N CB 0.338 38.934 38.487 0.182 0.000 0.973 107 N HN 0.254 8.691 8.380 0.095 0.000 0.433 108 A N -0.614 122.359 122.820 0.254 0.000 1.968 108 A HA -0.162 4.350 4.320 0.320 0.000 0.217 108 A C 1.648 179.309 177.584 0.130 0.000 1.169 108 A CA 2.101 54.260 52.037 0.204 0.000 0.638 108 A CB -0.446 18.596 19.000 0.069 0.000 0.812 108 A HN 0.130 8.351 8.150 0.175 0.034 0.446 109 L N -2.858 118.415 121.223 0.083 0.000 2.261 109 L HA -0.312 4.054 4.340 0.042 0.000 0.216 109 L C 0.858 177.752 176.870 0.040 0.000 1.114 109 L CA 1.795 56.664 54.840 0.049 0.000 0.777 109 L CB -0.052 42.026 42.059 0.032 0.000 0.910 109 L HN -0.631 7.516 8.230 0.082 0.132 0.440 110 L N -6.093 115.155 121.223 0.040 0.000 2.127 110 L HA -0.264 4.063 4.340 -0.021 0.000 0.211 110 L C 1.485 178.355 176.870 0.000 0.000 1.089 110 L CA 2.130 56.965 54.840 -0.010 0.000 0.757 110 L CB 0.246 42.249 42.059 -0.094 0.000 0.899 110 L HN -0.788 7.334 8.230 0.064 0.146 0.434 111 T N -8.115 106.473 114.554 0.057 0.000 2.937 111 T HA -0.143 4.211 4.350 0.007 0.000 0.260 111 T C 0.548 175.256 174.700 0.013 0.000 1.051 111 T CA 1.199 63.320 62.100 0.036 0.000 1.141 111 T CB 1.024 69.930 68.868 0.063 0.000 0.879 111 T HN -0.611 7.571 8.240 0.111 0.125 0.459 112 R N 2.274 122.787 120.500 0.023 0.000 2.309 112 R HA 0.055 4.401 4.340 0.009 0.000 0.331 112 R C 0.146 176.459 176.300 0.022 0.000 1.116 112 R CA -1.155 54.956 56.100 0.018 0.000 0.970 112 R CB -1.027 29.286 30.300 0.022 0.000 1.024 112 R HN -0.744 7.474 8.270 0.037 0.074 0.472 113 R N 4.476 124.983 120.500 0.011 0.000 2.066 113 R HA -0.262 4.096 4.340 0.030 0.000 0.224 113 R C 0.905 177.240 176.300 0.060 0.000 1.122 113 R CA 3.638 59.748 56.100 0.017 0.000 0.974 113 R CB 0.211 30.494 30.300 -0.028 0.000 0.871 113 R HN -0.246 8.023 8.270 -0.001 0.000 0.435 114 D N -1.246 119.174 120.400 0.033 0.000 2.104 114 D HA -0.253 4.430 4.640 0.072 0.000 0.194 114 D C 2.200 178.575 176.300 0.124 0.000 0.994 114 D CA 3.726 57.767 54.000 0.069 0.000 0.830 114 D CB -0.542 40.275 40.800 0.028 0.000 0.959 114 D HN 0.231 8.605 8.370 0.006 0.000 0.452 115 E N -1.216 119.029 120.200 0.076 0.000 2.031 115 E HA -0.265 4.123 4.350 0.063 0.000 0.193 115 E C 2.039 178.680 176.600 0.069 0.000 0.994 115 E CA 2.748 59.186 56.400 0.063 0.000 0.800 115 E CB -0.315 29.408 29.700 0.038 0.000 0.752 115 E HN 0.022 8.414 8.360 0.052 0.000 0.447 116 L N -1.121 120.144 121.223 0.070 0.000 2.131 116 L HA -0.287 4.070 4.340 0.028 0.000 0.210 116 L C 1.242 178.155 176.870 0.070 0.000 1.092 116 L CA 2.680 57.552 54.840 0.053 0.000 0.759 116 L CB -0.157 41.927 42.059 0.042 0.000 0.903 116 L HN -0.727 7.542 8.230 0.065 0.000 0.435 117 F N -0.648 119.282 119.950 -0.033 0.000 2.293 117 F HA -0.331 4.156 4.527 -0.068 0.000 0.300 117 F C 0.446 176.241 175.800 -0.008 0.000 1.086 117 F CA 3.297 61.274 58.000 -0.038 0.000 1.375 117 F CB -0.008 38.972 39.000 -0.032 0.000 1.045 117 F HN 0.392 8.621 8.300 0.242 0.216 0.516 118 A N -0.901 121.951 122.820 0.052 0.000 1.984 118 A HA -0.106 4.169 4.320 -0.075 0.000 0.214 118 A C 1.670 179.221 177.584 -0.054 0.000 1.173 118 A CA 2.299 54.328 52.037 -0.013 0.000 0.673 118 A CB -0.483 18.554 19.000 0.061 0.000 0.830 118 A HN -0.576 7.521 8.150 0.136 0.134 0.453 119 L N -1.208 119.995 121.223 -0.034 0.000 2.044 119 L HA -0.396 3.928 4.340 -0.027 0.000 0.205 119 L C 1.941 178.773 176.870 -0.064 0.000 1.075 119 L CA 2.976 57.795 54.840 -0.035 0.000 0.747 119 L CB -0.216 41.835 42.059 -0.014 0.000 0.903 119 L HN -0.343 7.794 8.230 -0.006 0.090 0.435 120 A N -2.341 120.424 122.820 -0.092 0.000 1.908 120 A HA -0.332 3.943 4.320 -0.075 0.000 0.218 120 A C 1.895 179.392 177.584 -0.144 0.000 1.181 120 A CA 3.013 54.983 52.037 -0.112 0.000 0.627 120 A CB -0.730 18.191 19.000 -0.133 0.000 0.818 120 A HN -0.011 8.087 8.150 -0.088 0.000 0.445 121 R N -2.891 117.486 120.500 -0.206 0.000 2.120 121 R HA -0.380 3.834 4.340 -0.210 0.000 0.234 121 R C 2.204 178.453 176.300 -0.085 0.000 1.123 121 R CA 3.371 59.359 56.100 -0.186 0.000 0.975 121 R CB -0.263 29.894 30.300 -0.238 0.000 0.866 121 R HN -0.392 7.725 8.270 -0.254 0.000 0.446 122 Q N 0.035 119.794 119.800 -0.068 0.000 2.050 122 Q HA -0.237 4.088 4.340 -0.025 0.000 0.202 122 Q C 2.425 178.412 176.000 -0.022 0.000 0.980 122 Q CA 3.144 58.926 55.803 -0.035 0.000 0.840 122 Q CB -0.403 28.315 28.738 -0.033 0.000 0.898 122 Q HN -0.649 7.438 8.270 -0.084 0.133 0.424 123 I N -1.692 118.861 120.570 -0.029 0.000 2.500 123 I HA -0.340 3.829 4.170 -0.003 0.000 0.252 123 I C 1.798 177.917 176.117 0.004 0.000 1.142 123 I CA 3.179 64.472 61.300 -0.011 0.000 1.451 123 I CB -0.174 37.817 38.000 -0.015 0.000 1.093 123 I HN -0.679 7.505 8.210 -0.044 0.000 0.430 124 S N 0.608 116.285 115.700 -0.037 0.000 2.383 124 S HA -0.340 4.104 4.470 -0.044 0.000 0.229 124 S C 1.886 176.566 174.600 0.134 0.000 1.030 124 S CA 3.693 61.851 58.200 -0.069 0.000 1.002 124 S CB -0.131 62.860 63.200 -0.348 0.000 0.829 124 S HN 0.202 8.397 8.310 -0.068 0.074 0.467 125 R N -0.263 120.333 120.500 0.161 0.000 2.119 125 R HA -0.162 4.399 4.340 0.368 0.000 0.222 125 R C 2.364 178.772 176.300 0.180 0.000 1.088 125 R CA 2.797 59.037 56.100 0.234 0.000 0.984 125 R CB 0.011 30.406 30.300 0.158 0.000 0.884 125 R HN -0.432 7.870 8.270 0.070 0.010 0.447 126 E N 0.675 120.937 120.200 0.103 0.000 2.031 126 E HA -0.325 4.048 4.350 0.038 0.000 0.193 126 E C 2.372 179.064 176.600 0.153 0.000 0.994 126 E CA 3.248 59.695 56.400 0.078 0.000 0.800 126 E CB -0.169 29.543 29.700 0.020 0.000 0.752 126 E HN -0.731 7.578 8.360 0.070 0.093 0.447 127 V N -3.038 116.959 119.914 0.138 0.000 2.332 127 V HA -0.312 3.882 4.120 0.125 0.000 0.248 127 V C 1.384 177.624 176.094 0.243 0.000 1.055 127 V CA 3.781 66.175 62.300 0.156 0.000 1.038 127 V CB -0.609 31.290 31.823 0.127 0.000 0.651 127 V HN -0.229 8.026 8.190 0.110 0.000 0.450 128 T N -1.822 112.882 114.554 0.249 0.000 2.915 128 T HA -0.268 4.230 4.350 0.247 0.000 0.269 128 T C 1.020 175.838 174.700 0.197 0.000 1.071 128 T CA 2.777 65.010 62.100 0.222 0.000 1.132 128 T CB 0.136 69.101 68.868 0.162 0.000 0.878 128 T HN -0.849 7.533 8.240 0.236 0.000 0.479 129 Y N 2.054 122.408 120.300 0.090 0.000 2.049 129 Y HA -0.338 4.233 4.550 0.035 0.000 0.277 129 Y C 0.010 175.954 175.900 0.072 0.000 1.143 129 Y CA 2.766 60.901 58.100 0.057 0.000 1.115 129 Y CB 0.584 39.069 38.460 0.041 0.000 0.975 129 Y HN -0.476 7.860 8.280 0.336 0.145 0.487 130 K N -4.141 116.407 120.400 0.248 0.000 2.168 130 K HA 0.192 4.553 4.320 0.069 0.000 0.239 130 K C -2.177 174.572 176.600 0.248 0.000 0.999 130 K CA -0.202 56.180 56.287 0.159 0.000 0.900 130 K CB 1.909 34.489 32.500 0.133 0.000 1.111 130 K HN -0.642 7.800 8.250 0.321 0.000 0.452 131 Y N -0.961 119.349 120.300 0.015 0.000 2.333 131 Y HA -0.007 4.576 4.550 0.056 0.000 0.319 131 Y C -1.203 174.728 175.900 0.051 0.000 1.200 131 Y CA 0.219 58.340 58.100 0.035 0.000 1.084 131 Y CB 1.533 40.002 38.460 0.015 0.000 1.268 131 Y HN 0.007 8.375 8.280 0.146 0.000 0.422 132 T N 3.355 117.914 114.554 0.008 0.000 0.541 132 T HA -0.386 4.031 4.350 0.111 0.000 0.774 132 T C -1.943 172.889 174.700 0.220 0.000 0.992 132 T CA 0.620 62.796 62.100 0.126 0.000 4.077 132 T CB 0.048 69.002 68.868 0.143 0.000 2.303 132 T HN 0.049 8.163 8.240 -0.209 0.000 0.398 133 Y N 1.355 121.657 120.300 0.003 0.000 2.342 133 Y HA 0.051 4.609 4.550 0.012 0.000 0.334 133 Y C 0.651 176.560 175.900 0.016 0.000 1.067 133 Y CA -0.368 57.737 58.100 0.009 0.000 1.128 133 Y CB 0.910 39.371 38.460 0.001 0.000 1.200 133 Y HN 0.065 8.539 8.280 0.324 0.000 0.464 134 R N 2.504 123.040 120.500 0.060 0.000 2.041 134 R HA 0.030 4.403 4.340 0.056 0.000 0.221 134 R C 0.033 176.371 176.300 0.063 0.000 1.196 134 R CA 1.234 57.360 56.100 0.044 0.000 0.969 134 R CB -0.360 29.938 30.300 -0.003 0.000 0.858 134 R HN 0.647 8.883 8.270 -0.057 0.000 0.444 135 T N -1.719 112.866 114.554 0.052 0.000 2.870 135 T HA 0.476 4.862 4.350 0.060 0.000 0.277 135 T C -1.654 173.108 174.700 0.105 0.000 1.000 135 T CA -1.250 60.887 62.100 0.061 0.000 0.982 135 T CB 2.528 71.415 68.868 0.032 0.000 1.249 135 T HN -0.352 7.899 8.240 0.017 0.000 0.589 136 T N -0.887 113.716 114.554 0.082 0.000 4.111 136 T HA 0.137 4.558 4.350 0.119 0.000 0.346 136 T C -0.173 174.560 174.700 0.056 0.000 0.893 136 T CA 0.260 62.416 62.100 0.093 0.000 1.011 136 T CB 0.858 69.785 68.868 0.098 0.000 1.094 136 T HN -0.230 8.044 8.240 0.058 0.000 0.467 137 S N 4.335 120.065 115.700 0.050 0.000 3.635 137 S HA -0.284 4.204 4.470 0.031 0.000 0.328 137 S C -0.226 174.389 174.600 0.026 0.000 1.135 137 S CA 0.348 58.568 58.200 0.033 0.000 0.942 137 S CB -0.289 62.928 63.200 0.028 0.000 0.930 137 S HN 0.590 8.935 8.310 0.059 0.000 0.512 138 G N -0.840 107.976 108.800 0.026 0.000 2.318 138 G HA2 -0.221 3.749 3.960 0.017 0.000 0.367 138 G HA3 -0.221 3.749 3.960 0.017 0.000 0.367 138 G C -3.052 171.860 174.900 0.021 0.000 1.260 138 G CA -0.708 44.403 45.100 0.020 0.000 1.055 138 G HN -0.613 7.672 8.290 0.031 0.024 0.484 139 P HA 0.013 4.442 4.420 0.015 0.000 0.278 139 P C -1.140 176.172 177.300 0.020 0.000 1.268 139 P CA -0.053 63.056 63.100 0.016 0.000 0.813 139 P CB 0.605 32.313 31.700 0.012 0.000 1.180 140 S N -3.446 112.265 115.700 0.019 0.000 2.387 140 S HA 0.140 4.623 4.470 0.021 0.000 0.211 140 S C -1.296 173.314 174.600 0.017 0.000 1.055 140 S CA 0.195 58.408 58.200 0.021 0.000 1.133 140 S CB 0.029 63.246 63.200 0.029 0.000 1.235 140 S HN -0.127 8.192 8.310 0.016 0.000 0.425 141 S N 4.549 120.257 115.700 0.014 0.000 2.438 141 S HA 0.516 4.992 4.470 0.011 0.000 0.293 141 S C 0.073 174.680 174.600 0.010 0.000 1.141 141 S CA -0.352 57.854 58.200 0.011 0.000 1.080 141 S CB 0.139 63.344 63.200 0.009 0.000 0.978 141 S HN 0.245 8.563 8.310 0.013 0.000 0.479 142 G N 0.000 108.806 108.800 0.010 0.000 5.446 142 G HA2 0.000 nan 3.960 nan 0.000 0.244 142 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 142 G CA 0.000 45.106 45.100 0.009 0.000 0.502 142 G HN 0.000 8.296 8.290 0.010 0.000 0.925