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 2byf_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSEEESFFVQ VHDVSPEQPL TVIKAPRVST AQDVIQQTLC KAKYSYSILS DATA SEQUENCE NPNPSDYVLL EEVVKDTTNK KTTTPKSSQR VLLDQECVFQ AQSKWKGAGK DATA SEQUENCE FILKLKEQVQ ASREDK 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 S HA 0.000 4.439 4.470 -0.052 0.000 0.327 1 S C 0.000 174.577 174.600 -0.038 0.000 1.055 1 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 1 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 2 S N 6.586 122.263 115.700 -0.038 0.000 2.647 2 S HA 0.115 4.569 4.470 -0.027 0.000 0.276 2 S C -0.461 174.119 174.600 -0.033 0.000 1.184 2 S CA -0.304 57.876 58.200 -0.033 0.000 1.025 2 S CB 0.683 63.862 63.200 -0.035 0.000 1.238 2 S HN 0.291 8.576 8.310 -0.042 0.000 0.472 3 E N -1.080 119.101 120.200 -0.032 0.000 2.153 3 E HA -0.232 4.102 4.350 -0.027 0.000 0.194 3 E C 0.097 176.670 176.600 -0.045 0.000 0.988 3 E CA 1.070 57.450 56.400 -0.033 0.000 0.811 3 E CB -0.006 29.676 29.700 -0.030 0.000 0.746 3 E HN 0.159 8.501 8.360 -0.030 0.000 0.466 4 E N 1.078 121.247 120.200 -0.053 0.000 2.324 4 E HA -0.052 4.250 4.350 -0.079 0.000 0.271 4 E C -1.343 175.214 176.600 -0.072 0.000 1.028 4 E CA -0.095 56.263 56.400 -0.069 0.000 0.890 4 E CB 0.418 30.076 29.700 -0.070 0.000 1.004 4 E HN -0.447 7.877 8.360 -0.048 0.007 0.431 5 E N 4.178 124.329 120.200 -0.081 0.000 2.204 5 E HA 0.120 4.425 4.350 -0.076 0.000 0.276 5 E C -0.923 175.627 176.600 -0.082 0.000 0.974 5 E CA -0.975 55.379 56.400 -0.076 0.000 0.815 5 E CB 1.974 31.642 29.700 -0.053 0.000 1.119 5 E HN 0.096 8.398 8.360 -0.097 0.000 0.393 6 S N 4.904 120.531 115.700 -0.121 0.000 2.499 6 S HA 0.055 4.535 4.470 -0.079 -0.057 0.279 6 S C -0.502 173.984 174.600 -0.190 0.000 1.219 6 S CA -0.369 57.737 58.200 -0.156 0.000 1.062 6 S CB 0.471 63.529 63.200 -0.237 0.000 0.978 6 S HN 0.250 8.477 8.310 -0.139 0.000 0.489 7 F N 2.626 122.455 119.950 -0.202 0.000 2.397 7 F HA 0.368 4.807 4.527 -0.147 0.000 0.331 7 F C -1.988 173.720 175.800 -0.152 0.000 1.090 7 F CA -1.774 56.155 58.000 -0.118 0.000 1.065 7 F CB 1.751 40.814 39.000 0.106 0.000 1.184 7 F HN 0.502 8.755 8.300 0.064 0.085 0.499 8 F N 1.258 121.216 119.950 0.013 0.000 2.445 8 F HA 0.168 4.725 4.527 -0.193 -0.145 0.359 8 F C 0.247 175.972 175.800 -0.126 0.000 1.101 8 F CA 0.372 58.314 58.000 -0.096 0.000 1.177 8 F CB 0.189 39.206 39.000 0.029 0.000 1.110 8 F HN 0.008 8.520 8.300 0.353 0.000 0.522 9 V N 3.961 123.825 119.914 -0.084 0.000 2.513 9 V HA 0.236 4.493 4.120 0.228 0.000 0.299 9 V C -0.920 175.258 176.094 0.140 0.000 1.035 9 V CA -2.176 60.135 62.300 0.018 0.000 0.889 9 V CB 1.786 33.494 31.823 -0.191 0.000 0.988 9 V HN 0.903 8.903 8.190 -0.121 0.117 0.440 10 Q N 6.305 126.252 119.800 0.245 0.000 2.400 10 Q HA 0.367 4.882 4.340 0.070 -0.134 0.255 10 Q C -1.871 174.243 176.000 0.190 0.000 1.008 10 Q CA -0.695 55.196 55.803 0.147 0.000 0.841 10 Q CB 1.031 29.837 28.738 0.112 0.000 1.220 10 Q HN 0.565 9.060 8.270 0.375 0.000 0.474 11 V N 4.210 124.186 119.914 0.104 0.000 2.525 11 V HA 0.956 5.489 4.120 0.275 -0.247 0.299 11 V C -1.763 174.366 176.094 0.058 0.000 1.034 11 V CA -2.887 59.514 62.300 0.167 0.000 0.863 11 V CB 3.271 35.215 31.823 0.202 0.000 0.999 11 V HN 1.010 9.111 8.190 0.036 0.111 0.423 12 H N 9.390 128.521 119.070 0.100 0.000 2.652 12 H HA 0.396 5.144 4.556 0.037 -0.169 0.349 12 H C -1.063 174.289 175.328 0.040 0.000 1.099 12 H CA 1.263 57.342 56.048 0.051 0.000 1.417 12 H CB 1.625 31.407 29.762 0.033 0.000 1.457 12 H HN 0.789 9.274 8.280 0.342 0.000 0.568 13 D N 1.018 121.491 120.400 0.123 0.000 2.592 13 D HA 0.297 4.986 4.640 0.080 0.000 0.263 13 D C -0.344 175.940 176.300 -0.026 0.000 1.132 13 D CA -2.206 51.827 54.000 0.055 0.000 0.996 13 D CB 3.295 44.113 40.800 0.031 0.000 1.442 13 D HN 0.360 8.788 8.370 0.097 0.000 0.486 14 V N -5.359 114.475 119.914 -0.132 0.000 3.623 14 V HA 0.196 4.173 4.120 -0.238 0.000 0.271 14 V C -0.081 175.622 176.094 -0.652 0.000 1.248 14 V CA 0.086 62.169 62.300 -0.362 0.000 1.156 14 V CB -0.509 31.056 31.823 -0.431 0.000 0.870 14 V HN 0.168 8.309 8.190 -0.080 0.000 0.453 15 S N 3.627 119.119 115.700 -0.346 0.000 2.525 15 S HA 0.048 4.404 4.470 -0.190 0.000 0.285 15 S C -0.799 173.742 174.600 -0.099 0.000 1.283 15 S CA -0.632 57.468 58.200 -0.167 0.000 1.072 15 S CB 1.128 64.337 63.200 0.016 0.000 0.867 15 S HN -0.336 8.115 8.310 -0.182 -0.250 0.492 16 P HA -0.010 4.398 4.420 -0.020 0.000 0.275 16 P C -1.048 176.268 177.300 0.026 0.000 1.266 16 P CA 0.032 63.138 63.100 0.011 0.000 0.793 16 P CB 0.437 32.180 31.700 0.071 0.000 1.074 17 E N -1.405 118.809 120.200 0.023 0.000 4.675 17 E HA -0.335 4.026 4.350 0.019 0.000 0.163 17 E C -0.890 175.717 176.600 0.012 0.000 1.720 17 E CA 0.545 56.958 56.400 0.021 0.000 1.052 17 E CB -0.520 29.197 29.700 0.028 0.000 1.047 17 E HN 0.056 8.430 8.360 0.022 0.000 0.344 18 Q N 0.312 120.116 119.800 0.007 0.000 2.418 18 Q HA -0.218 4.120 4.340 -0.003 0.000 0.340 18 Q C -1.791 174.205 176.000 -0.008 0.000 1.428 18 Q CA 0.067 55.868 55.803 -0.003 0.000 0.874 18 Q CB -1.467 27.266 28.738 -0.009 0.000 1.094 18 Q HN 0.365 8.641 8.270 0.010 0.000 0.334 19 P HA -0.101 4.520 4.420 0.005 -0.198 0.218 19 P C -0.783 176.523 177.300 0.011 0.000 1.149 19 P CA 1.243 64.362 63.100 0.032 0.000 0.817 19 P CB 0.391 32.143 31.700 0.086 0.000 0.785 20 L N -2.439 118.722 121.223 -0.104 0.000 2.342 20 L HA 0.037 3.997 4.340 -0.634 0.000 0.285 20 L C -1.161 175.605 176.870 -0.173 0.000 1.095 20 L CA -0.451 54.165 54.840 -0.373 0.000 0.843 20 L CB -0.152 41.630 42.059 -0.463 0.000 1.201 20 L HN -0.249 7.934 8.230 -0.052 0.016 0.445 21 T N 10.478 124.960 114.554 -0.121 0.000 2.738 21 T HA -0.058 4.268 4.350 -0.040 0.000 0.294 21 T C -1.249 173.430 174.700 -0.035 0.000 0.914 21 T CA 0.443 62.513 62.100 -0.050 0.000 1.052 21 T CB -0.014 68.842 68.868 -0.020 0.000 0.897 21 T HN 0.368 8.441 8.240 -0.130 0.090 0.522 22 V N 10.337 130.239 119.914 -0.021 0.000 2.432 22 V HA 0.591 4.915 4.120 0.025 -0.189 0.271 22 V C -1.130 174.981 176.094 0.029 0.000 1.046 22 V CA -1.160 61.148 62.300 0.013 0.000 0.945 22 V CB 1.622 33.451 31.823 0.010 0.000 0.992 22 V HN 0.273 8.448 8.190 -0.025 0.000 0.471 23 I N 4.669 125.258 120.570 0.032 0.000 3.343 23 I HA 0.581 4.758 4.170 0.012 0.000 0.315 23 I C -2.336 173.759 176.117 -0.037 0.000 1.153 23 I CA -2.062 59.231 61.300 -0.010 0.000 0.952 23 I CB 4.276 42.230 38.000 -0.077 0.000 1.287 23 I HN 0.964 9.087 8.210 0.039 0.110 0.472 24 K N 2.015 122.325 120.400 -0.150 0.000 2.575 24 K HA 0.440 4.643 4.320 -0.460 -0.159 0.236 24 K C -1.648 174.734 176.600 -0.364 0.000 0.976 24 K CA -0.932 55.140 56.287 -0.358 0.000 0.985 24 K CB 1.070 33.306 32.500 -0.440 0.000 1.198 24 K HN 0.200 8.379 8.250 -0.118 0.000 0.464 25 A N 6.258 128.770 122.820 -0.513 0.000 2.311 25 A HA 0.588 4.751 4.320 -0.262 0.000 0.334 25 A C -2.913 174.478 177.584 -0.323 0.000 1.139 25 A CA -3.084 48.713 52.037 -0.400 0.000 0.830 25 A CB 0.737 19.498 19.000 -0.398 0.000 1.234 25 A HN 0.302 8.005 8.150 -0.746 0.000 0.483 26 P HA 0.029 4.431 4.420 -0.029 0.000 0.269 26 P C 0.660 178.106 177.300 0.244 0.000 1.209 26 P CA -0.308 62.797 63.100 0.007 0.000 0.776 26 P CB 0.503 32.181 31.700 -0.037 0.000 0.876 27 R N 2.174 122.755 120.500 0.136 0.000 2.377 27 R HA -0.259 4.129 4.340 0.081 0.000 0.207 27 R C 0.415 176.509 176.300 -0.343 0.000 1.075 27 R CA 2.719 58.717 56.100 -0.169 0.000 1.035 27 R CB -0.458 29.504 30.300 -0.563 0.000 0.857 27 R HN -0.171 8.106 8.270 0.013 0.000 0.475 28 V N -8.574 111.268 119.914 -0.119 0.000 3.528 28 V HA 0.205 4.243 4.120 -0.137 0.000 0.294 28 V C -0.291 175.793 176.094 -0.017 0.000 1.404 28 V CA -1.976 60.264 62.300 -0.099 0.000 1.065 28 V CB 0.152 31.914 31.823 -0.102 0.000 0.904 28 V HN -0.548 7.506 8.190 -0.049 0.107 0.435 29 S N 2.194 117.924 115.700 0.050 0.000 2.544 29 S HA -0.221 4.246 4.470 -0.006 0.000 0.290 29 S C -0.115 174.497 174.600 0.020 0.000 1.276 29 S CA 0.819 59.039 58.200 0.034 0.000 1.075 29 S CB 0.505 63.727 63.200 0.036 0.000 0.849 29 S HN -0.096 8.117 8.310 0.107 0.161 0.494 30 T N 3.394 117.941 114.554 -0.011 0.000 2.922 30 T HA 0.292 4.754 4.350 -0.025 -0.126 0.281 30 T C 0.121 174.806 174.700 -0.026 0.000 1.005 30 T CA -2.520 59.570 62.100 -0.017 0.000 0.982 30 T CB 2.029 70.895 68.868 -0.004 0.000 1.158 30 T HN -0.241 8.250 8.240 -0.016 -0.261 0.566 31 A N 1.844 124.661 122.820 -0.004 0.000 1.884 31 A HA -0.412 3.908 4.320 0.000 0.000 0.219 31 A C 1.764 179.350 177.584 0.004 0.000 1.197 31 A CA 3.941 55.987 52.037 0.016 0.000 0.637 31 A CB -0.429 18.610 19.000 0.065 0.000 0.827 31 A HN 0.896 9.052 8.150 0.010 0.000 0.450 32 Q N -3.582 116.222 119.800 0.007 0.000 2.230 32 Q HA -0.266 4.072 4.340 -0.003 0.000 0.202 32 Q C 2.114 178.089 176.000 -0.041 0.000 0.963 32 Q CA 2.624 58.424 55.803 -0.006 0.000 0.866 32 Q CB -0.864 27.882 28.738 0.014 0.000 0.931 32 Q HN -0.376 7.902 8.270 0.014 0.000 0.452 33 D N 1.190 121.566 120.400 -0.040 0.000 2.084 33 D HA -0.223 4.384 4.640 -0.055 0.000 0.196 33 D C 2.214 178.467 176.300 -0.079 0.000 0.985 33 D CA 3.929 57.896 54.000 -0.055 0.000 0.826 33 D CB 0.164 40.937 40.800 -0.045 0.000 0.978 33 D HN -0.371 7.847 8.370 -0.029 0.134 0.456 34 V N 1.024 120.890 119.914 -0.081 0.000 2.626 34 V HA -0.347 3.703 4.120 -0.117 0.000 0.252 34 V C 1.504 177.537 176.094 -0.101 0.000 1.067 34 V CA 2.870 65.109 62.300 -0.103 0.000 1.081 34 V CB 0.026 31.773 31.823 -0.126 0.000 0.686 34 V HN 0.091 8.241 8.190 -0.067 0.000 0.468 35 I N 0.371 120.881 120.570 -0.100 0.000 2.099 35 I HA -0.673 3.404 4.170 -0.155 0.000 0.239 35 I C 1.319 177.286 176.117 -0.251 0.000 1.066 35 I CA 4.775 65.971 61.300 -0.173 0.000 1.324 35 I CB -0.312 37.592 38.000 -0.160 0.000 1.037 35 I HN 0.420 8.383 8.210 -0.074 0.202 0.401 36 Q N -0.943 118.740 119.800 -0.194 0.000 2.167 36 Q HA -0.468 3.729 4.340 -0.238 0.000 0.202 36 Q C 2.227 178.140 176.000 -0.144 0.000 0.970 36 Q CA 3.249 58.944 55.803 -0.179 0.000 0.855 36 Q CB -0.144 28.523 28.738 -0.119 0.000 0.911 36 Q HN -0.055 8.128 8.270 -0.145 0.000 0.438 37 Q N -0.319 119.407 119.800 -0.124 0.000 2.124 37 Q HA -0.251 4.030 4.340 -0.098 0.000 0.202 37 Q C 2.471 178.408 176.000 -0.105 0.000 0.977 37 Q CA 3.047 58.785 55.803 -0.108 0.000 0.850 37 Q CB -0.426 28.245 28.738 -0.111 0.000 0.901 37 Q HN 0.159 8.343 8.270 -0.121 0.014 0.429 38 T N 3.256 117.742 114.554 -0.113 0.000 2.857 38 T HA -0.314 3.995 4.350 -0.068 0.000 0.266 38 T C 1.895 176.531 174.700 -0.106 0.000 1.048 38 T CA 4.652 66.698 62.100 -0.092 0.000 1.139 38 T CB -0.323 68.501 68.868 -0.072 0.000 0.874 38 T HN -0.144 7.838 8.240 -0.125 0.183 0.455 39 L N 0.963 122.085 121.223 -0.167 0.000 2.043 39 L HA -0.392 3.860 4.340 -0.146 0.000 0.212 39 L C 1.120 177.915 176.870 -0.125 0.000 1.075 39 L CA 3.816 58.556 54.840 -0.167 0.000 0.752 39 L CB -0.627 41.300 42.059 -0.221 0.000 0.891 39 L HN 0.187 8.114 8.230 -0.209 0.177 0.432 40 C N -3.391 115.842 119.300 -0.112 0.000 2.446 40 C HA -0.334 4.059 4.460 -0.111 0.000 0.277 40 C C 2.680 177.628 174.990 -0.070 0.000 1.275 40 C CA 2.920 61.882 59.018 -0.094 0.000 1.727 40 C CB -0.928 26.764 27.740 -0.079 0.000 2.010 40 C HN -0.281 7.770 8.230 -0.117 0.109 0.486 41 K N -2.010 118.356 120.400 -0.057 0.000 2.432 41 K HA -0.139 4.167 4.320 -0.024 0.000 0.196 41 K C 0.281 176.873 176.600 -0.014 0.000 1.038 41 K CA 1.074 57.342 56.287 -0.031 0.000 0.986 41 K CB -0.263 32.218 32.500 -0.030 0.000 0.782 41 K HN -0.444 7.676 8.250 -0.068 0.089 0.485 42 A N -3.161 119.645 122.820 -0.024 0.000 2.564 42 A HA 0.148 4.490 4.320 0.037 0.000 0.279 42 A C -2.013 175.561 177.584 -0.017 0.000 1.232 42 A CA -1.470 50.573 52.037 0.011 0.000 0.950 42 A CB 0.291 19.310 19.000 0.033 0.000 1.138 42 A HN -0.521 7.421 8.150 -0.050 0.178 0.526 43 K N 0.074 120.422 120.400 -0.086 0.000 2.395 43 K HA -0.275 3.840 4.320 -0.342 0.000 0.283 43 K C -0.575 175.928 176.600 -0.163 0.000 1.068 43 K CA 1.209 57.341 56.287 -0.259 0.000 1.039 43 K CB -0.638 31.689 32.500 -0.289 0.000 0.924 43 K HN -0.956 7.085 8.250 -0.067 0.168 0.468 44 Y N -0.284 120.040 120.300 0.040 0.000 4.784 44 Y HA -0.433 4.134 4.550 0.027 0.000 0.278 44 Y C -0.453 175.473 175.900 0.043 0.000 0.980 44 Y CA 1.597 59.716 58.100 0.033 0.000 1.845 44 Y CB -2.950 35.523 38.460 0.021 0.000 1.177 44 Y HN 0.136 8.236 8.280 -0.300 0.000 0.460 45 S N -0.569 115.232 115.700 0.168 0.000 2.398 45 S HA -0.334 4.223 4.470 0.146 0.000 0.220 45 S C 0.514 175.230 174.600 0.192 0.000 1.038 45 S CA 2.535 60.830 58.200 0.157 0.000 1.080 45 S CB 0.156 63.434 63.200 0.130 0.000 1.039 45 S HN -0.537 7.603 8.310 0.114 0.239 0.419 46 Y N -0.781 119.556 120.300 0.062 0.000 2.468 46 Y HA -0.021 4.563 4.550 0.057 0.000 0.268 46 Y C -0.712 175.228 175.900 0.067 0.000 1.177 46 Y CA -0.834 57.302 58.100 0.060 0.000 1.265 46 Y CB 0.716 39.209 38.460 0.055 0.000 1.103 46 Y HN -0.341 8.098 8.280 0.266 0.000 0.522 47 S N -0.910 114.848 115.700 0.096 0.000 3.682 47 S HA -0.395 4.136 4.470 0.102 0.000 0.354 47 S C 0.189 174.840 174.600 0.085 0.000 1.034 47 S CA 0.414 58.655 58.200 0.067 0.000 1.084 47 S CB -0.735 62.470 63.200 0.009 0.000 0.903 47 S HN 0.068 8.348 8.310 0.140 0.115 0.470 48 I N -1.976 118.688 120.570 0.156 0.000 3.010 48 I HA -0.316 3.989 4.170 0.225 0.000 0.271 48 I C 0.668 176.882 176.117 0.161 0.000 1.293 48 I CA 0.968 62.387 61.300 0.199 0.000 1.452 48 I CB -1.346 36.789 38.000 0.224 0.000 1.082 48 I HN 0.093 8.386 8.210 0.172 0.020 0.484 49 L N -3.256 118.016 121.223 0.081 0.000 2.675 49 L HA -0.128 4.241 4.340 0.049 0.000 0.238 49 L C 1.115 178.026 176.870 0.070 0.000 1.155 49 L CA 0.811 55.675 54.840 0.041 0.000 0.881 49 L CB -2.195 39.826 42.059 -0.062 0.000 1.008 49 L HN -0.108 8.035 8.230 0.065 0.127 0.443 50 S N 0.657 116.406 115.700 0.081 0.000 2.400 50 S HA -0.172 4.328 4.470 0.050 0.000 0.232 50 S C 0.533 175.168 174.600 0.060 0.000 1.025 50 S CA 2.614 60.849 58.200 0.058 0.000 0.993 50 S CB 0.295 63.518 63.200 0.039 0.000 0.808 50 S HN -0.249 8.001 8.310 0.092 0.115 0.478 51 N N -0.046 118.714 118.700 0.101 0.000 2.776 51 N HA 0.394 5.182 4.740 0.081 0.000 0.245 51 N C -2.067 173.577 175.510 0.223 0.000 1.121 51 N CA -1.947 51.179 53.050 0.127 0.000 0.852 51 N CB 1.126 39.636 38.487 0.039 0.000 1.142 51 N HN -0.801 7.656 8.380 0.143 0.009 0.514 52 P HA 0.018 4.467 4.420 0.047 0.000 0.249 52 P C -1.850 175.484 177.300 0.058 0.000 1.241 52 P CA 0.410 63.549 63.100 0.066 0.000 0.781 52 P CB -0.122 31.595 31.700 0.028 0.000 1.088 53 N N -2.029 116.741 118.700 0.116 0.000 2.362 53 N HA 0.192 4.956 4.740 0.040 0.000 0.298 53 N C -1.642 173.959 175.510 0.151 0.000 1.048 53 N CA -3.051 50.053 53.050 0.091 0.000 0.858 53 N CB 1.736 40.269 38.487 0.077 0.000 1.218 53 N HN -0.589 7.781 8.380 0.168 0.111 0.488 54 P HA 0.128 4.498 4.420 -0.083 0.000 0.249 54 P C -0.235 177.152 177.300 0.145 0.000 1.241 54 P CA 0.667 63.784 63.100 0.029 0.000 0.781 54 P CB 0.149 31.819 31.700 -0.051 0.000 1.088 55 S N -1.303 114.487 115.700 0.151 0.000 2.528 55 S HA -0.100 4.425 4.470 0.093 0.000 0.219 55 S C -0.358 174.318 174.600 0.126 0.000 0.985 55 S CA 2.653 60.921 58.200 0.113 0.000 0.914 55 S CB 0.254 63.496 63.200 0.070 0.000 0.776 55 S HN -0.154 8.115 8.310 0.144 0.127 0.526 56 D N -1.608 118.901 120.400 0.183 0.000 2.424 56 D HA 0.270 4.927 4.640 0.027 0.000 0.220 56 D C -1.709 174.562 176.300 -0.047 0.000 1.150 56 D CA -0.605 53.420 54.000 0.041 0.000 0.831 56 D CB 1.106 41.877 40.800 -0.047 0.000 0.981 56 D HN -0.731 7.776 8.370 0.308 0.048 0.500 57 Y N -1.734 118.581 120.300 0.026 0.000 2.621 57 Y HA 0.002 4.691 4.550 0.035 -0.118 0.334 57 Y C -1.153 174.770 175.900 0.038 0.000 1.074 57 Y CA -0.674 57.445 58.100 0.033 0.000 1.149 57 Y CB 3.192 41.672 38.460 0.034 0.000 1.302 57 Y HN -0.934 7.513 8.280 0.399 0.072 0.501 58 V N -6.899 113.146 119.914 0.219 0.000 2.760 58 V HA 0.358 4.565 4.120 0.146 0.000 0.309 58 V C -1.915 174.281 176.094 0.170 0.000 1.077 58 V CA -1.891 60.503 62.300 0.157 0.000 0.910 58 V CB 2.930 34.818 31.823 0.107 0.000 1.008 58 V HN 0.873 9.079 8.190 0.227 0.121 0.424 59 L N 5.326 126.646 121.223 0.162 0.000 2.307 59 L HA 0.661 5.292 4.340 0.197 -0.173 0.282 59 L C -1.465 175.539 176.870 0.224 0.000 1.051 59 L CA -1.780 53.175 54.840 0.193 0.000 0.804 59 L CB 2.206 44.367 42.059 0.170 0.000 1.197 59 L HN 0.370 8.686 8.230 0.143 0.000 0.431 60 L N 4.183 125.555 121.223 0.248 0.000 2.282 60 L HA 0.390 4.976 4.340 0.189 -0.132 0.288 60 L C -0.205 176.854 176.870 0.315 0.000 1.033 60 L CA -1.522 53.451 54.840 0.220 0.000 0.807 60 L CB 0.482 42.622 42.059 0.135 0.000 1.209 60 L HN 1.008 9.269 8.230 0.251 0.120 0.423 61 E N 2.614 122.999 120.200 0.308 0.000 1.932 61 E HA 0.136 4.658 4.350 0.286 0.000 0.259 61 E C -0.927 175.722 176.600 0.081 0.000 1.099 61 E CA -1.396 55.214 56.400 0.348 0.000 0.970 61 E CB -0.490 29.541 29.700 0.552 0.000 1.143 61 E HN 0.590 9.104 8.360 0.257 0.000 0.441 62 E N 6.484 126.609 120.200 -0.126 0.000 2.194 62 E HA 0.155 4.519 4.350 -0.251 -0.165 0.284 62 E C -1.873 174.206 176.600 -0.868 0.000 1.035 62 E CA -0.372 55.827 56.400 -0.336 0.000 0.836 62 E CB 2.195 31.764 29.700 -0.219 0.000 1.070 62 E HN -0.115 8.182 8.360 -0.049 0.034 0.401 63 V N 7.910 127.306 119.914 -0.862 0.000 2.378 63 V HA 0.254 3.530 4.120 -1.538 -0.079 0.288 63 V C -1.992 173.775 176.094 -0.545 0.000 1.016 63 V CA -2.529 59.113 62.300 -1.097 0.000 0.840 63 V CB 2.306 33.447 31.823 -1.137 0.000 0.994 63 V HN 0.911 8.679 8.190 -0.543 0.097 0.431 64 V N 11.633 131.277 119.914 -0.449 0.000 2.425 64 V HA -0.168 3.911 4.120 -0.225 -0.094 0.276 64 V C -0.709 175.268 176.094 -0.195 0.000 1.017 64 V CA 1.592 63.739 62.300 -0.255 0.000 1.062 64 V CB -0.534 31.178 31.823 -0.186 0.000 0.997 64 V HN -0.322 7.525 8.190 -0.539 0.020 0.476 65 K N 8.900 129.207 120.400 -0.155 0.000 2.527 65 K HA 0.306 4.566 4.320 -0.100 0.000 0.240 65 K C -1.188 175.363 176.600 -0.081 0.000 0.989 65 K CA -2.238 53.983 56.287 -0.109 0.000 0.985 65 K CB 0.890 33.328 32.500 -0.104 0.000 1.221 65 K HN -0.192 7.963 8.250 -0.158 0.000 0.458 66 D N 2.807 123.167 120.400 -0.068 0.000 2.273 66 D HA -0.204 4.515 4.640 -0.056 -0.112 0.247 66 D C -0.916 175.358 176.300 -0.043 0.000 1.313 66 D CA 0.576 54.544 54.000 -0.053 0.000 0.974 66 D CB 0.464 41.238 40.800 -0.043 0.000 1.157 66 D HN 0.097 8.426 8.370 -0.068 0.000 0.533 67 T N -1.239 113.294 114.554 -0.035 0.000 2.833 67 T HA 0.213 4.545 4.350 -0.030 0.000 0.297 67 T C 0.787 175.473 174.700 -0.024 0.000 1.015 67 T CA -1.140 60.942 62.100 -0.029 0.000 0.963 67 T CB 0.585 69.436 68.868 -0.028 0.000 0.955 67 T HN 0.103 8.322 8.240 -0.034 0.000 0.449 68 T N 8.228 122.769 114.554 -0.021 0.000 2.821 68 T HA -0.107 4.232 4.350 -0.017 0.000 0.267 68 T C 0.505 175.196 174.700 -0.015 0.000 1.046 68 T CA 2.189 64.279 62.100 -0.017 0.000 1.139 68 T CB 0.350 69.209 68.868 -0.015 0.000 0.871 68 T HN 0.407 8.634 8.240 -0.022 0.000 0.454 69 N N 1.285 119.976 118.700 -0.015 0.000 2.465 69 N HA 0.145 4.878 4.740 -0.012 0.000 0.294 69 N C -1.132 174.370 175.510 -0.015 0.000 1.333 69 N CA -0.234 52.808 53.050 -0.014 0.000 0.932 69 N CB 0.815 39.294 38.487 -0.013 0.000 1.092 69 N HN -0.238 8.132 8.380 -0.017 0.000 0.519 70 K N -0.559 119.833 120.400 -0.014 0.000 2.432 70 K HA 0.155 4.466 4.320 -0.015 0.000 0.226 70 K C -0.789 175.802 176.600 -0.015 0.000 1.057 70 K CA -0.039 56.240 56.287 -0.014 0.000 1.034 70 K CB -0.747 31.746 32.500 -0.012 0.000 1.561 70 K HN 0.256 8.498 8.250 -0.013 0.000 0.492 71 K N 1.070 121.459 120.400 -0.018 0.000 2.313 71 K HA 0.053 4.363 4.320 -0.017 0.000 0.197 71 K C -0.081 176.506 176.600 -0.021 0.000 1.061 71 K CA 0.868 57.144 56.287 -0.019 0.000 0.980 71 K CB 1.157 33.645 32.500 -0.021 0.000 0.888 71 K HN 0.066 8.304 8.250 -0.019 0.000 0.502 72 T N -0.619 113.922 114.554 -0.022 0.000 2.912 72 T HA 0.184 4.520 4.350 -0.023 0.000 0.299 72 T C -0.626 174.060 174.700 -0.022 0.000 1.052 72 T CA -1.192 60.893 62.100 -0.024 0.000 0.996 72 T CB 2.275 71.125 68.868 -0.030 0.000 1.070 72 T HN -0.981 7.246 8.240 -0.022 0.000 0.465 73 T N 1.985 116.526 114.554 -0.021 0.000 2.977 73 T HA -0.092 4.248 4.350 -0.017 0.000 0.271 73 T C -0.343 174.345 174.700 -0.020 0.000 1.105 73 T CA 1.931 64.019 62.100 -0.018 0.000 1.116 73 T CB 0.242 69.100 68.868 -0.017 0.000 0.878 73 T HN 0.225 8.452 8.240 -0.021 0.000 0.509 74 T N -1.264 113.276 114.554 -0.024 0.000 2.883 74 T HA 0.321 4.657 4.350 -0.023 0.000 0.296 74 T C -2.725 171.956 174.700 -0.032 0.000 1.117 74 T CA -3.400 58.685 62.100 -0.026 0.000 1.006 74 T CB 0.617 69.469 68.868 -0.026 0.000 1.191 74 T HN -0.817 7.358 8.240 -0.026 0.049 0.508 75 P HA -0.042 4.354 4.420 -0.041 0.000 0.262 75 P C -1.175 176.094 177.300 -0.052 0.000 1.182 75 P CA 0.537 63.612 63.100 -0.042 0.000 0.761 75 P CB -0.029 31.646 31.700 -0.041 0.000 0.795 76 K N 2.115 122.479 120.400 -0.060 0.000 2.238 76 K HA 0.264 4.544 4.320 -0.066 0.000 0.239 76 K C -1.605 174.938 176.600 -0.094 0.000 0.987 76 K CA -1.705 54.541 56.287 -0.069 0.000 0.857 76 K CB 3.120 35.584 32.500 -0.059 0.000 1.154 76 K HN -0.155 8.059 8.250 -0.059 0.000 0.439 77 S N -0.258 115.379 115.700 -0.104 0.000 2.472 77 S HA 0.137 4.506 4.470 -0.167 0.000 0.303 77 S C -1.125 173.394 174.600 -0.134 0.000 1.099 77 S CA -0.670 57.445 58.200 -0.142 0.000 1.077 77 S CB 1.650 64.760 63.200 -0.150 0.000 1.031 77 S HN 0.038 8.293 8.310 -0.091 0.000 0.487 78 S N 3.331 118.930 115.700 -0.168 0.000 2.466 78 S HA 0.146 4.555 4.470 -0.102 0.000 0.313 78 S C -1.921 172.586 174.600 -0.154 0.000 1.078 78 S CA -1.184 56.933 58.200 -0.139 0.000 1.115 78 S CB 0.647 63.769 63.200 -0.131 0.000 1.006 78 S HN 0.745 8.816 8.310 -0.215 0.110 0.487 79 Q N 6.886 126.622 119.800 -0.107 0.000 2.256 79 Q HA 0.051 4.320 4.340 -0.119 0.000 0.254 79 Q C -1.063 174.919 176.000 -0.031 0.000 0.916 79 Q CA -0.535 55.217 55.803 -0.084 0.000 0.932 79 Q CB 1.628 30.326 28.738 -0.067 0.000 1.207 79 Q HN 0.514 8.732 8.270 -0.087 0.000 0.426 80 R N 6.422 126.926 120.500 0.006 0.000 2.750 80 R HA 0.356 4.715 4.340 0.032 0.000 0.281 80 R C -2.215 174.137 176.300 0.087 0.000 0.972 80 R CA -1.833 54.296 56.100 0.049 0.000 0.912 80 R CB 3.590 33.933 30.300 0.071 0.000 1.187 80 R HN 0.150 8.312 8.270 0.006 0.112 0.464 81 V N 3.721 123.684 119.914 0.082 0.000 2.435 81 V HA 0.250 4.441 4.120 0.118 0.000 0.290 81 V C -0.671 175.487 176.094 0.106 0.000 1.030 81 V CA -1.419 60.939 62.300 0.097 0.000 0.881 81 V CB 1.105 32.971 31.823 0.071 0.000 0.983 81 V HN 0.240 8.469 8.190 0.065 0.000 0.445 82 L N 6.416 127.716 121.223 0.129 0.000 2.416 82 L HA 0.153 4.559 4.340 0.110 0.000 0.262 82 L C -0.528 176.396 176.870 0.091 0.000 1.093 82 L CA -0.814 54.097 54.840 0.119 0.000 0.801 82 L CB 0.719 42.865 42.059 0.145 0.000 1.191 82 L HN 0.430 8.748 8.230 0.146 0.000 0.459 83 L N -1.674 119.594 121.223 0.074 0.000 2.472 83 L HA 0.112 4.490 4.340 0.062 0.000 0.256 83 L C 1.421 178.326 176.870 0.059 0.000 1.111 83 L CA -0.829 54.048 54.840 0.061 0.000 0.800 83 L CB 1.001 43.088 42.059 0.048 0.000 1.286 83 L HN -0.284 7.990 8.230 0.073 0.000 0.479 84 D N -2.007 118.423 120.400 0.050 0.000 2.133 84 D HA -0.349 4.321 4.640 0.051 0.000 0.195 84 D C 0.314 176.633 176.300 0.032 0.000 0.997 84 D CA 3.032 57.058 54.000 0.043 0.000 0.840 84 D CB -0.282 40.540 40.800 0.037 0.000 0.947 84 D HN 0.302 8.700 8.370 0.047 0.000 0.452 85 Q N -4.321 115.497 119.800 0.030 0.000 2.462 85 Q HA 0.413 4.763 4.340 0.017 0.000 0.395 85 Q C -0.341 175.675 176.000 0.027 0.000 0.911 85 Q CA -1.079 54.737 55.803 0.022 0.000 1.112 85 Q CB -0.303 28.444 28.738 0.015 0.000 1.350 85 Q HN -0.162 8.120 8.270 0.032 0.007 0.407 86 E N 0.444 120.667 120.200 0.038 0.000 2.435 86 E HA -0.074 4.300 4.350 0.040 0.000 0.195 86 E C -0.518 176.104 176.600 0.036 0.000 1.029 86 E CA 0.296 56.724 56.400 0.046 0.000 0.865 86 E CB 0.499 30.241 29.700 0.070 0.000 0.833 86 E HN -0.397 7.989 8.360 0.044 0.000 0.510 87 C N -2.348 116.965 119.300 0.022 0.000 0.497 87 C HA -0.464 3.994 4.460 -0.003 0.000 0.080 87 C C 0.198 175.175 174.990 -0.022 0.000 0.258 87 C CA 1.402 60.422 59.018 0.004 0.000 1.344 87 C CB -0.398 27.349 27.740 0.012 0.000 3.070 87 C HN 0.151 8.339 8.230 0.022 0.055 1.043 88 V N 5.105 124.969 119.914 -0.082 0.000 2.488 88 V HA -0.356 3.627 4.120 -0.229 0.000 0.246 88 V C 0.914 176.808 176.094 -0.333 0.000 1.046 88 V CA 4.458 66.591 62.300 -0.279 0.000 1.053 88 V CB 0.102 31.683 31.823 -0.404 0.000 0.679 88 V HN 0.389 8.442 8.190 -0.051 0.107 0.458 89 F N 0.448 120.120 119.950 -0.463 0.000 2.259 89 F HA -0.416 3.485 4.527 -1.044 0.000 0.298 89 F C 1.269 176.831 175.800 -0.397 0.000 1.088 89 F CA 4.150 61.727 58.000 -0.704 0.000 1.358 89 F CB 0.339 38.899 39.000 -0.734 0.000 1.040 89 F HN -0.831 7.436 8.300 -0.056 0.000 0.505 90 Q N -1.079 118.671 119.800 -0.083 0.000 2.050 90 Q HA -0.447 3.846 4.340 -0.080 0.000 0.202 90 Q C 1.995 177.901 176.000 -0.156 0.000 0.980 90 Q CA 3.273 59.025 55.803 -0.086 0.000 0.840 90 Q CB -0.246 28.493 28.738 0.002 0.000 0.898 90 Q HN 0.079 8.355 8.270 0.010 0.000 0.424 91 A N -1.191 121.569 122.820 -0.102 0.000 1.877 91 A HA -0.289 4.045 4.320 0.023 0.000 0.216 91 A C 2.383 179.735 177.584 -0.387 0.000 1.186 91 A CA 2.906 54.922 52.037 -0.034 0.000 0.620 91 A CB -0.772 18.372 19.000 0.241 0.000 0.822 91 A HN 0.070 7.999 8.150 -0.068 0.180 0.443 92 Q N -1.466 117.988 119.800 -0.577 0.000 2.234 92 Q HA -0.283 2.594 4.340 -2.437 0.000 0.206 92 Q C 2.687 178.232 176.000 -0.758 0.000 0.980 92 Q CA 2.786 57.911 55.803 -1.131 0.000 0.869 92 Q CB -0.064 28.216 28.738 -0.764 0.000 0.912 92 Q HN 0.400 8.366 8.270 -0.319 0.112 0.436 93 S N -1.868 113.479 115.700 -0.588 0.000 2.489 93 S HA -0.128 4.102 4.470 -0.400 0.000 0.228 93 S C 0.824 175.324 174.600 -0.166 0.000 0.995 93 S CA 1.586 59.550 58.200 -0.393 0.000 0.934 93 S CB -0.192 62.776 63.200 -0.386 0.000 0.771 93 S HN -0.420 7.394 8.310 -0.595 0.140 0.522 94 K N -1.564 118.771 120.400 -0.108 0.000 2.305 94 K HA 0.005 4.341 4.320 0.026 0.000 0.199 94 K C 0.436 177.150 176.600 0.190 0.000 1.047 94 K CA 0.506 56.824 56.287 0.052 0.000 0.976 94 K CB 0.225 32.790 32.500 0.108 0.000 0.765 94 K HN -0.419 7.526 8.250 -0.203 0.183 0.474 95 W N 0.416 121.677 121.300 -0.065 0.000 2.295 95 W HA -0.173 4.447 4.660 -0.067 0.000 0.335 95 W C 0.143 176.629 176.519 -0.055 0.000 1.351 95 W CA 0.459 57.763 57.345 -0.069 0.000 1.273 95 W CB -0.192 29.214 29.460 -0.089 0.000 1.214 95 W HN -0.788 7.276 8.180 0.084 0.167 0.563 96 K N 1.043 121.519 120.400 0.126 0.000 2.373 96 K HA 0.045 4.403 4.320 0.062 0.000 0.202 96 K C -0.819 175.787 176.600 0.010 0.000 1.025 96 K CA 0.003 56.320 56.287 0.049 0.000 1.115 96 K CB 0.342 32.853 32.500 0.017 0.000 0.858 96 K HN 0.100 8.387 8.250 0.062 0.000 0.525 97 G N -2.011 106.787 108.800 -0.003 0.000 3.255 97 G HA2 0.373 4.446 3.960 -0.102 0.000 0.161 97 G HA3 0.373 4.323 3.960 -0.016 0.000 0.161 97 G C -1.887 173.004 174.900 -0.014 0.000 1.173 97 G CA -0.090 44.984 45.100 -0.042 0.000 1.106 97 G HN -0.617 7.608 8.290 0.034 0.085 0.650 98 A N -0.787 121.968 122.820 -0.107 0.000 2.476 98 A HA 0.334 4.713 4.320 0.099 0.000 0.280 98 A C -1.543 175.878 177.584 -0.270 0.000 1.081 98 A CA -0.244 51.757 52.037 -0.061 0.000 0.753 98 A CB 1.398 20.407 19.000 0.016 0.000 1.248 98 A HN -0.326 7.725 8.150 -0.165 0.000 0.424 99 G N 1.947 110.374 108.800 -0.623 0.000 3.234 99 G HA2 0.576 3.950 3.960 -1.330 0.000 0.159 99 G HA3 0.576 4.266 3.960 -0.450 0.000 0.159 99 G C -2.065 172.622 174.900 -0.355 0.000 1.175 99 G CA -0.928 43.705 45.100 -0.777 0.000 0.900 99 G HN -0.030 7.867 8.290 -0.655 0.000 0.621 100 K N -2.505 117.710 120.400 -0.309 0.000 2.556 100 K HA 0.352 4.911 4.320 0.332 -0.040 0.274 100 K C -1.695 174.951 176.600 0.076 0.000 0.966 100 K CA -1.299 55.065 56.287 0.128 0.000 0.865 100 K CB 3.829 36.457 32.500 0.213 0.000 1.444 100 K HN 0.273 8.089 8.250 -0.559 0.099 0.433 101 F N -1.261 118.953 119.950 0.439 0.000 2.375 101 F HA 0.767 5.766 4.527 0.380 -0.245 0.333 101 F C 0.506 176.455 175.800 0.248 0.000 1.104 101 F CA -0.290 57.911 58.000 0.335 0.000 1.149 101 F CB 1.779 40.937 39.000 0.263 0.000 1.190 101 F HN 0.193 8.835 8.300 0.570 0.000 0.533 102 I N 0.637 121.421 120.570 0.356 0.000 2.466 102 I HA 0.161 4.697 4.170 0.289 -0.193 0.289 102 I C -1.616 174.631 176.117 0.217 0.000 1.026 102 I CA -1.089 60.364 61.300 0.256 0.000 1.078 102 I CB 3.417 41.509 38.000 0.154 0.000 1.249 102 I HN 0.738 9.062 8.210 0.372 0.109 0.429 103 L N 8.941 130.279 121.223 0.191 0.000 2.278 103 L HA 0.202 4.654 4.340 0.186 0.000 0.287 103 L C -1.951 175.036 176.870 0.196 0.000 1.072 103 L CA -0.081 54.868 54.840 0.181 0.000 0.819 103 L CB 0.520 42.661 42.059 0.136 0.000 1.176 103 L HN 0.453 8.798 8.230 0.192 0.000 0.435 104 K N 5.104 125.631 120.400 0.211 0.000 2.444 104 K HA 0.373 4.774 4.320 0.136 0.000 0.252 104 K C -1.937 174.752 176.600 0.148 0.000 0.993 104 K CA -2.191 54.189 56.287 0.154 0.000 0.847 104 K CB 4.357 36.915 32.500 0.096 0.000 1.340 104 K HN 0.190 8.573 8.250 0.220 0.000 0.446 105 L N 0.725 121.945 121.223 -0.005 0.000 2.399 105 L HA 0.068 4.329 4.340 -0.273 -0.084 0.266 105 L C 0.187 177.027 176.870 -0.051 0.000 1.114 105 L CA -0.351 54.393 54.840 -0.160 0.000 0.804 105 L CB 1.409 43.313 42.059 -0.258 0.000 1.146 105 L HN -0.150 8.282 8.230 -0.003 -0.203 0.451 106 K N 0.337 120.709 120.400 -0.047 0.000 2.365 106 K HA -0.155 4.174 4.320 0.015 0.000 0.197 106 K C 1.413 178.001 176.600 -0.021 0.000 1.042 106 K CA 2.609 58.893 56.287 -0.004 0.000 0.987 106 K CB 0.274 32.786 32.500 0.021 0.000 0.779 106 K HN 0.343 8.424 8.250 -0.089 0.115 0.484 107 E N -1.269 118.899 120.200 -0.052 0.000 2.427 107 E HA -0.240 4.094 4.350 -0.027 0.000 0.196 107 E C 0.978 177.556 176.600 -0.036 0.000 1.028 107 E CA 2.188 58.562 56.400 -0.044 0.000 0.864 107 E CB -0.638 29.026 29.700 -0.060 0.000 0.813 107 E HN -0.660 7.629 8.360 -0.087 0.019 0.514 108 Q N -2.910 116.866 119.800 -0.040 0.000 2.319 108 Q HA -0.022 4.306 4.340 -0.019 0.000 0.209 108 Q C 0.093 176.089 176.000 -0.007 0.000 0.884 108 Q CA 1.320 57.109 55.803 -0.023 0.000 0.938 108 Q CB 0.442 29.164 28.738 -0.027 0.000 1.098 108 Q HN -0.055 8.065 8.270 -0.052 0.118 0.517 109 V N -1.103 118.810 119.914 -0.002 0.000 3.542 109 V HA -0.062 4.064 4.120 0.011 0.000 0.296 109 V C -1.080 175.018 176.094 0.007 0.000 1.364 109 V CA -1.080 61.226 62.300 0.010 0.000 1.118 109 V CB 0.454 32.292 31.823 0.024 0.000 0.972 109 V HN -0.837 7.158 8.190 -0.008 0.191 0.430 110 Q N -0.601 119.199 119.800 0.001 0.000 2.430 110 Q HA -0.206 4.136 4.340 0.003 0.000 0.263 110 Q C -0.677 175.325 176.000 0.003 0.000 1.319 110 Q CA 0.992 56.796 55.803 0.001 0.000 0.926 110 Q CB -1.592 27.144 28.738 -0.003 0.000 1.522 110 Q HN -0.007 8.163 8.270 -0.004 0.097 0.506 111 A N 3.865 126.689 122.820 0.007 0.000 2.554 111 A HA 0.140 4.463 4.320 0.005 0.000 0.266 111 A C -1.118 176.471 177.584 0.009 0.000 0.938 111 A CA 0.291 52.332 52.037 0.007 0.000 1.045 111 A CB 1.129 20.133 19.000 0.006 0.000 1.198 111 A HN -0.012 8.124 8.150 0.009 0.019 0.528 112 S N -0.011 115.696 115.700 0.011 0.000 3.208 112 S HA 0.074 4.553 4.470 0.014 0.000 0.195 112 S C 0.184 174.790 174.600 0.011 0.000 1.394 112 S CA -1.428 56.780 58.200 0.013 0.000 1.127 112 S CB -0.697 62.513 63.200 0.018 0.000 1.282 112 S HN -0.102 8.214 8.310 0.010 0.000 0.513 113 R N 1.344 121.849 120.500 0.009 0.000 3.442 113 R HA -0.387 3.957 4.340 0.007 0.000 0.216 113 R C 0.089 176.393 176.300 0.007 0.000 0.747 113 R CA 2.058 58.162 56.100 0.008 0.000 1.290 113 R CB -1.801 28.504 30.300 0.009 0.000 0.787 113 R HN -0.269 7.939 8.270 0.009 0.067 0.625 114 E N 1.199 121.404 120.200 0.008 0.000 2.343 114 E HA 0.219 4.573 4.350 0.006 0.000 0.278 114 E C -1.705 174.900 176.600 0.008 0.000 0.910 114 E CA -0.404 56.000 56.400 0.007 0.000 0.757 114 E CB 1.921 31.625 29.700 0.006 0.000 1.218 114 E HN -0.082 8.284 8.360 0.009 0.000 0.435 115 D N 3.967 124.371 120.400 0.007 0.000 2.514 115 D HA 0.045 4.692 4.640 0.011 0.000 0.249 115 D C 0.558 176.863 176.300 0.008 0.000 1.036 115 D CA 0.436 54.441 54.000 0.009 0.000 0.911 115 D CB 1.561 42.366 40.800 0.008 0.000 1.145 115 D HN 0.234 8.608 8.370 0.006 0.000 0.495 116 K N 0.000 120.404 120.400 0.006 0.000 2.780 116 K HA 0.000 4.324 4.320 0.007 0.000 0.191 116 K CA 0.000 56.291 56.287 0.006 0.000 0.838 116 K CB 0.000 32.502 32.500 0.004 0.000 1.064 116 K HN 0.000 8.510 8.250 0.005 -0.257 0.543