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 2yrq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMGK GDPKKPRGKM SSYAFFVQTC REEHKKKHPD ASVNFSEFSK DATA SEQUENCE KCSERWKTMS AKEKGKFEDM AKADKARYER EMKTYIPPKG ETKKKFKDPN DATA SEQUENCE APKRPPSAFF LFCSEYRPKI KGEHPGLSIG DVAKKLGEMW NNTAADDKQP DATA SEQUENCE YEKKAAKLKE KYEKDIAAYR AKG 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 3.987 3.960 0.045 0.000 0.244 1 G C 0.000 174.925 174.900 0.041 0.000 0.946 1 G CA 0.000 45.130 45.100 0.050 0.000 0.502 2 S N 0.834 116.558 115.700 0.040 0.000 3.486 2 S HA -0.194 4.295 4.470 0.032 0.000 0.371 2 S C -0.413 174.202 174.600 0.024 0.000 1.001 2 S CA 0.323 58.542 58.200 0.031 0.000 1.164 2 S CB 0.412 63.628 63.200 0.026 0.000 0.911 2 S HN 0.055 8.392 8.310 0.046 0.000 0.472 3 S N -0.142 115.576 115.700 0.029 0.000 2.946 3 S HA -0.149 4.334 4.470 0.021 0.000 0.349 3 S C 1.370 175.972 174.600 0.004 0.000 1.189 3 S CA 0.776 58.988 58.200 0.020 0.000 1.285 3 S CB 0.198 63.414 63.200 0.027 0.000 1.010 3 S HN -0.292 8.031 8.310 0.041 0.011 0.538 4 G N 6.296 115.097 108.800 0.002 0.000 2.806 4 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.214 4 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.214 4 G C 0.024 174.914 174.900 -0.017 0.000 1.331 4 G CA 0.702 45.799 45.100 -0.005 0.000 0.807 4 G HN 0.095 8.389 8.290 0.007 0.000 0.644 5 S N 0.720 116.408 115.700 -0.019 0.000 2.617 5 S HA 0.102 4.551 4.470 -0.036 0.000 0.259 5 S C -1.403 173.171 174.600 -0.043 0.000 1.301 5 S CA -0.018 58.163 58.200 -0.031 0.000 0.984 5 S CB 0.785 63.968 63.200 -0.027 0.000 0.954 5 S HN -0.084 8.217 8.310 -0.014 0.000 0.572 6 S N -0.032 115.631 115.700 -0.061 0.000 2.579 6 S HA 0.075 4.506 4.470 -0.066 0.000 0.290 6 S C -1.033 173.508 174.600 -0.100 0.000 1.123 6 S CA -0.050 58.099 58.200 -0.086 0.000 0.894 6 S CB 1.891 65.013 63.200 -0.129 0.000 1.095 6 S HN 0.160 8.434 8.310 -0.060 0.000 0.450 7 G N 0.607 109.352 108.800 -0.090 0.000 2.343 7 G HA2 -0.181 3.716 3.960 -0.104 0.000 0.562 7 G HA3 -0.181 3.713 3.960 -0.109 0.000 0.562 7 G C -1.625 173.240 174.900 -0.058 0.000 1.269 7 G CA -0.637 44.407 45.100 -0.092 0.000 1.011 7 G HN -0.286 7.961 8.290 -0.072 0.000 0.498 8 M N 1.198 120.763 119.600 -0.059 0.000 2.390 8 M HA -0.048 4.413 4.480 -0.032 0.000 0.353 8 M C 0.217 176.496 176.300 -0.035 0.000 1.623 8 M CA 1.155 56.430 55.300 -0.041 0.000 1.065 8 M CB -0.377 32.197 32.600 -0.043 0.000 2.025 8 M HN -0.031 8.213 8.290 -0.076 0.000 0.461 9 G N 3.820 112.603 108.800 -0.028 0.000 3.364 9 G HA2 0.249 4.194 3.960 -0.024 0.000 0.137 9 G HA3 0.249 4.194 3.960 -0.024 0.000 0.137 9 G C -1.788 173.100 174.900 -0.020 0.000 1.298 9 G CA 0.359 45.445 45.100 -0.024 0.000 1.341 9 G HN 0.550 8.824 8.290 -0.026 0.000 0.718 10 K N -0.934 119.455 120.400 -0.018 0.000 2.569 10 K HA 0.305 4.615 4.320 -0.017 0.000 0.259 10 K C -1.140 175.450 176.600 -0.015 0.000 0.932 10 K CA -0.195 56.082 56.287 -0.016 0.000 0.833 10 K CB 1.498 33.989 32.500 -0.014 0.000 1.340 10 K HN -0.045 8.194 8.250 -0.019 0.000 0.429 11 G N 1.645 110.435 108.800 -0.017 0.000 2.485 11 G HA2 -0.005 3.947 3.960 -0.014 0.000 0.182 11 G HA3 -0.005 3.943 3.960 -0.020 0.000 0.182 11 G C -2.059 172.827 174.900 -0.023 0.000 1.172 11 G CA -0.015 45.074 45.100 -0.018 0.000 0.996 11 G HN 0.055 8.335 8.290 -0.018 0.000 0.496 12 D N 0.585 120.964 120.400 -0.034 0.000 2.490 12 D HA 0.448 5.070 4.640 -0.031 0.000 0.232 12 D C -1.076 175.184 176.300 -0.067 0.000 1.053 12 D CA -1.390 52.585 54.000 -0.041 0.000 0.914 12 D CB 2.147 42.926 40.800 -0.034 0.000 1.431 12 D HN -0.089 8.257 8.370 -0.040 0.000 0.483 13 P HA -0.046 4.331 4.420 -0.071 0.000 0.219 13 P C 0.243 177.462 177.300 -0.134 0.000 1.150 13 P CA 1.485 64.540 63.100 -0.076 0.000 0.814 13 P CB 0.815 32.488 31.700 -0.045 0.000 0.787 14 K N -1.156 119.159 120.400 -0.141 0.000 2.015 14 K HA -0.285 3.960 4.320 -0.125 0.000 0.220 14 K C 0.294 176.472 176.600 -0.704 0.000 1.055 14 K CA 1.628 57.769 56.287 -0.243 0.000 0.951 14 K CB -0.507 31.940 32.500 -0.088 0.000 0.725 14 K HN -0.097 8.080 8.250 -0.087 0.020 0.449 15 K N -1.134 118.886 120.400 -0.633 0.000 2.378 15 K HA 0.015 3.583 4.320 -1.254 0.000 0.288 15 K C -1.928 174.464 176.600 -0.347 0.000 1.057 15 K CA -1.793 54.094 56.287 -0.668 0.000 0.971 15 K CB 0.229 32.548 32.500 -0.302 0.000 0.975 15 K HN -0.097 7.930 8.250 -0.371 0.000 0.475 16 P HA 0.040 4.369 4.420 -0.151 0.000 0.266 16 P C -1.106 176.181 177.300 -0.022 0.000 1.419 16 P CA -0.258 62.725 63.100 -0.195 0.000 1.112 16 P CB -0.525 31.009 31.700 -0.277 0.000 1.438 17 R N 5.177 125.727 120.500 0.083 0.000 2.457 17 R HA 0.134 4.737 4.340 0.438 0.000 0.284 17 R C -0.177 176.288 176.300 0.277 0.000 1.024 17 R CA -0.711 55.533 56.100 0.240 0.000 1.025 17 R CB 1.374 31.722 30.300 0.079 0.000 1.063 17 R HN -0.505 7.765 8.270 0.000 0.000 0.493 18 G N -1.109 107.857 108.800 0.276 0.000 3.198 18 G HA2 -0.077 3.920 3.960 0.062 0.000 0.228 18 G HA3 -0.077 4.032 3.960 0.248 0.000 0.228 18 G C -1.542 173.382 174.900 0.039 0.000 1.499 18 G CA -0.451 44.751 45.100 0.170 0.000 1.104 18 G HN 0.187 8.582 8.290 0.174 0.000 0.563 19 K N 0.625 120.872 120.400 -0.256 0.000 2.263 19 K HA 0.172 4.481 4.320 -0.272 -0.152 0.272 19 K C -1.486 174.946 176.600 -0.280 0.000 1.033 19 K CA -1.062 54.995 56.287 -0.383 0.000 0.884 19 K CB 1.051 33.143 32.500 -0.679 0.000 1.107 19 K HN -0.344 7.768 8.250 -0.230 0.000 0.460 20 M N 4.352 123.754 119.600 -0.330 0.000 2.508 20 M HA 0.224 4.449 4.480 -0.425 0.000 0.327 20 M C -0.841 175.217 176.300 -0.404 0.000 1.160 20 M CA -0.424 54.515 55.300 -0.602 0.000 0.980 20 M CB 2.891 34.643 32.600 -1.413 0.000 1.693 20 M HN -0.363 7.991 8.290 -0.196 -0.182 0.452 21 S N 0.854 116.382 115.700 -0.286 0.000 2.690 21 S HA 0.224 4.710 4.470 0.026 0.000 0.285 21 S C 0.897 175.515 174.600 0.029 0.000 1.135 21 S CA -1.421 56.739 58.200 -0.066 0.000 1.020 21 S CB 2.116 65.277 63.200 -0.064 0.000 1.159 21 S HN 0.068 8.189 8.310 -0.315 0.000 0.534 22 S N 2.313 118.059 115.700 0.076 0.000 2.359 22 S HA -0.379 4.412 4.470 0.309 -0.136 0.222 22 S C 2.088 176.559 174.600 -0.215 0.000 1.038 22 S CA 3.273 61.520 58.200 0.080 0.000 1.051 22 S CB -0.291 62.975 63.200 0.110 0.000 0.944 22 S HN 0.496 8.849 8.310 0.071 0.000 0.433 23 Y N 3.819 123.703 120.300 -0.694 0.000 2.049 23 Y HA -0.487 3.405 4.550 -1.095 0.000 0.277 23 Y C 1.360 177.089 175.900 -0.286 0.000 1.143 23 Y CA 3.519 61.151 58.100 -0.779 0.000 1.115 23 Y CB -0.297 37.670 38.460 -0.822 0.000 0.975 23 Y HN -0.679 7.368 8.280 -0.389 0.000 0.487 24 A N -1.353 121.360 122.820 -0.178 0.000 2.023 24 A HA -0.406 3.792 4.320 -0.204 0.000 0.223 24 A C 2.301 179.717 177.584 -0.280 0.000 1.180 24 A CA 2.825 54.705 52.037 -0.262 0.000 0.659 24 A CB -1.017 17.780 19.000 -0.340 0.000 0.817 24 A HN -0.301 7.802 8.150 -0.079 0.000 0.466 25 F N -3.730 116.166 119.950 -0.090 0.000 2.317 25 F HA -0.166 4.355 4.527 -0.010 0.000 0.293 25 F C 1.472 177.273 175.800 0.002 0.000 1.085 25 F CA 0.870 58.868 58.000 -0.002 0.000 1.390 25 F CB 0.170 39.230 39.000 0.099 0.000 1.077 25 F HN -0.607 7.523 8.300 -0.065 0.131 0.517 26 F N 1.809 121.693 119.950 -0.110 0.000 2.102 26 F HA -0.469 4.033 4.527 -0.041 0.000 0.298 26 F C 1.193 176.818 175.800 -0.292 0.000 1.105 26 F CA 3.523 61.282 58.000 -0.402 0.000 1.239 26 F CB 0.096 38.452 39.000 -1.073 0.000 0.991 26 F HN 0.351 8.483 8.300 0.052 0.199 0.474 27 V N -1.918 117.500 119.914 -0.827 0.000 2.453 27 V HA -0.457 2.969 4.120 -1.157 0.000 0.252 27 V C 2.556 178.454 176.094 -0.327 0.000 1.068 27 V CA 4.391 66.219 62.300 -0.786 0.000 1.070 27 V CB -0.616 30.845 31.823 -0.604 0.000 0.664 27 V HN 0.325 8.035 8.190 -0.620 0.108 0.461 28 Q N -4.278 115.418 119.800 -0.173 0.000 2.408 28 Q HA -0.137 4.193 4.340 -0.017 0.000 0.205 28 Q C 1.482 177.499 176.000 0.028 0.000 0.919 28 Q CA 2.092 57.882 55.803 -0.023 0.000 0.932 28 Q CB 0.022 28.784 28.738 0.040 0.000 1.058 28 Q HN -0.448 7.593 8.270 -0.169 0.127 0.517 29 T N 2.754 117.328 114.554 0.032 0.000 3.023 29 T HA -0.120 4.314 4.350 0.140 0.000 0.266 29 T C 1.489 176.260 174.700 0.118 0.000 1.093 29 T CA 4.347 66.537 62.100 0.149 0.000 1.129 29 T CB -0.147 68.981 68.868 0.433 0.000 0.899 29 T HN -0.098 7.912 8.240 -0.058 0.195 0.491 30 C N 0.161 119.467 119.300 0.011 0.000 2.507 30 C HA -0.072 4.493 4.460 0.175 0.000 0.280 30 C C 0.629 175.816 174.990 0.327 0.000 1.345 30 C CA 3.297 62.400 59.018 0.141 0.000 1.736 30 C CB 0.260 27.962 27.740 -0.064 0.000 2.060 30 C HN -0.185 7.916 8.230 -0.168 0.029 0.498 31 R N 0.546 121.190 120.500 0.240 0.000 2.075 31 R HA -0.317 3.633 4.340 -0.650 0.000 0.232 31 R C 1.468 177.739 176.300 -0.048 0.000 1.126 31 R CA 3.570 59.541 56.100 -0.215 0.000 0.963 31 R CB -0.986 29.090 30.300 -0.373 0.000 0.858 31 R HN -0.553 7.851 8.270 0.223 0.000 0.435 32 E N -0.990 119.220 120.200 0.016 0.000 2.072 32 E HA -0.294 4.058 4.350 0.003 0.000 0.191 32 E C 2.531 179.159 176.600 0.046 0.000 0.985 32 E CA 2.765 59.179 56.400 0.025 0.000 0.801 32 E CB -0.358 29.361 29.700 0.031 0.000 0.750 32 E HN -0.577 7.802 8.360 0.032 0.000 0.452 33 E N -2.315 117.936 120.200 0.084 0.000 2.150 33 E HA -0.277 4.100 4.350 0.045 0.000 0.193 33 E C 2.252 178.904 176.600 0.087 0.000 0.985 33 E CA 2.179 58.628 56.400 0.082 0.000 0.814 33 E CB -0.274 29.495 29.700 0.114 0.000 0.752 33 E HN -0.705 7.716 8.360 0.103 0.000 0.466 34 H N 1.909 121.006 119.070 0.045 0.000 2.270 34 H HA -0.338 4.280 4.556 0.102 0.000 0.299 34 H C 1.916 177.255 175.328 0.017 0.000 1.077 34 H CA 3.822 59.908 56.048 0.063 0.000 1.294 34 H CB 0.003 29.799 29.762 0.056 0.000 1.371 34 H HN -0.302 8.000 8.280 0.232 0.117 0.491 35 K N -2.617 117.699 120.400 -0.139 0.000 2.259 35 K HA -0.355 3.805 4.320 -0.266 0.000 0.206 35 K C 2.042 178.520 176.600 -0.203 0.000 1.044 35 K CA 3.106 59.282 56.287 -0.185 0.000 0.931 35 K CB -0.607 31.868 32.500 -0.043 0.000 0.726 35 K HN -0.403 7.901 8.250 0.090 0.000 0.467 36 K N -2.534 117.769 120.400 -0.162 0.000 2.098 36 K HA -0.126 4.125 4.320 -0.115 0.000 0.203 36 K C 1.749 178.224 176.600 -0.210 0.000 1.051 36 K CA 2.013 58.218 56.287 -0.138 0.000 0.957 36 K CB -0.133 32.320 32.500 -0.080 0.000 0.738 36 K HN -0.693 7.316 8.250 -0.118 0.170 0.447 37 K N -2.677 117.548 120.400 -0.292 0.000 2.062 37 K HA -0.169 3.928 4.320 -0.371 0.000 0.205 37 K C 0.794 176.931 176.600 -0.772 0.000 1.051 37 K CA 1.784 57.777 56.287 -0.491 0.000 0.941 37 K CB 1.096 33.320 32.500 -0.459 0.000 0.719 37 K HN -0.074 7.928 8.250 -0.243 0.102 0.440 38 H N -2.775 116.083 119.070 -0.352 0.000 2.854 38 H HA 0.466 4.934 4.556 -0.145 0.000 0.275 38 H C -1.422 173.714 175.328 -0.321 0.000 1.198 38 H CA -2.485 53.392 56.048 -0.284 0.000 1.489 38 H CB 0.605 30.268 29.762 -0.165 0.000 1.519 38 H HN -0.059 7.837 8.280 -0.640 0.000 0.503 39 P HA -0.044 4.422 4.420 -0.092 -0.101 0.214 39 P C -0.102 177.195 177.300 -0.004 0.000 1.162 39 P CA 1.365 64.426 63.100 -0.065 0.000 0.874 39 P CB 0.457 32.127 31.700 -0.051 0.000 0.784 40 D N -1.136 119.276 120.400 0.020 0.000 2.538 40 D HA 0.050 4.707 4.640 0.029 0.000 0.234 40 D C -1.075 175.260 176.300 0.059 0.000 1.191 40 D CA -0.372 53.649 54.000 0.034 0.000 0.828 40 D CB -0.756 40.060 40.800 0.026 0.000 0.981 40 D HN 0.218 8.598 8.370 0.017 0.000 0.490 41 A N 0.188 123.066 122.820 0.096 0.000 2.363 41 A HA 0.152 4.521 4.320 0.081 0.000 0.270 41 A C 0.917 178.566 177.584 0.107 0.000 1.121 41 A CA -0.110 52.005 52.037 0.129 0.000 0.800 41 A CB 0.879 20.042 19.000 0.270 0.000 1.052 41 A HN -0.751 7.337 8.150 0.090 0.116 0.493 42 S N 3.497 119.231 115.700 0.057 0.000 3.324 42 S HA 0.085 4.579 4.470 0.041 0.000 0.229 42 S C -0.766 173.842 174.600 0.014 0.000 1.417 42 S CA -0.329 57.892 58.200 0.034 0.000 1.211 42 S CB -1.649 61.562 63.200 0.018 0.000 1.157 42 S HN 0.229 8.563 8.310 0.040 0.000 0.491 43 V N 2.049 121.970 119.914 0.011 0.000 2.637 43 V HA -0.113 3.973 4.120 -0.056 0.000 0.296 43 V C -0.960 175.107 176.094 -0.045 0.000 1.046 43 V CA 0.171 62.432 62.300 -0.066 0.000 1.066 43 V CB 0.696 32.361 31.823 -0.263 0.000 0.968 43 V HN -0.646 7.493 8.190 0.064 0.090 0.483 44 N N 6.968 125.639 118.700 -0.048 0.000 2.487 44 N HA 0.218 4.958 4.740 -0.001 0.000 0.292 44 N C 0.908 176.386 175.510 -0.053 0.000 1.108 44 N CA -0.727 52.279 53.050 -0.074 0.000 0.956 44 N CB 1.746 40.124 38.487 -0.182 0.000 1.176 44 N HN 0.271 8.624 8.380 -0.046 0.000 0.484 45 F N 0.388 120.340 119.950 0.004 0.000 2.146 45 F HA -0.174 4.361 4.527 0.012 0.000 0.298 45 F C 1.396 177.241 175.800 0.075 0.000 1.096 45 F CA 2.482 60.496 58.000 0.025 0.000 1.275 45 F CB -0.373 38.627 39.000 0.000 0.000 1.008 45 F HN 0.266 8.638 8.300 0.120 0.000 0.480 46 S N 1.175 116.338 115.700 -0.895 0.000 2.345 46 S HA -0.274 4.107 4.470 -0.148 0.000 0.220 46 S C 1.944 176.436 174.600 -0.179 0.000 1.031 46 S CA 3.399 61.317 58.200 -0.468 0.000 0.996 46 S CB -0.762 62.042 63.200 -0.660 0.000 0.882 46 S HN -0.097 7.003 8.310 -2.017 0.000 0.445 47 E N 0.244 120.330 120.200 -0.191 0.000 2.160 47 E HA -0.281 4.021 4.350 -0.081 0.000 0.195 47 E C 2.413 179.012 176.600 -0.001 0.000 0.991 47 E CA 2.670 59.023 56.400 -0.078 0.000 0.810 47 E CB -0.242 29.416 29.700 -0.071 0.000 0.742 47 E HN 0.215 8.390 8.360 -0.309 0.000 0.466 48 F N -1.595 118.290 119.950 -0.108 0.000 2.558 48 F HA -0.101 4.378 4.527 -0.080 0.000 0.298 48 F C 1.119 176.897 175.800 -0.037 0.000 1.119 48 F CA 1.867 59.819 58.000 -0.080 0.000 1.451 48 F CB 0.508 39.450 39.000 -0.098 0.000 1.091 48 F HN -0.473 7.800 8.300 0.129 0.104 0.563 49 S N 0.491 116.245 115.700 0.089 0.000 2.317 49 S HA -0.262 4.263 4.470 0.092 0.000 0.212 49 S C 1.499 176.127 174.600 0.047 0.000 1.030 49 S CA 3.064 61.313 58.200 0.082 0.000 0.970 49 S CB -0.031 63.241 63.200 0.121 0.000 0.928 49 S HN -0.226 7.956 8.310 0.093 0.183 0.451 50 K N 0.206 120.623 120.400 0.028 0.000 2.173 50 K HA -0.337 4.013 4.320 0.051 0.000 0.207 50 K C 2.046 178.658 176.600 0.019 0.000 1.046 50 K CA 2.939 59.242 56.287 0.026 0.000 0.929 50 K CB -0.758 31.742 32.500 0.000 0.000 0.720 50 K HN -0.492 7.768 8.250 0.016 0.000 0.453 51 K N -0.506 119.869 120.400 -0.041 0.000 2.001 51 K HA -0.192 4.110 4.320 -0.031 0.000 0.208 51 K C 2.082 178.681 176.600 -0.003 0.000 1.048 51 K CA 3.093 59.336 56.287 -0.073 0.000 0.932 51 K CB -0.159 32.216 32.500 -0.208 0.000 0.715 51 K HN -0.713 7.463 8.250 -0.068 0.033 0.437 52 C N -1.126 118.145 119.300 -0.049 0.000 2.398 52 C HA -0.464 4.149 4.460 0.255 0.000 0.279 52 C C 2.012 177.347 174.990 0.576 0.000 1.250 52 C CA 4.598 63.741 59.018 0.209 0.000 1.786 52 C CB -0.489 27.224 27.740 -0.046 0.000 2.018 52 C HN -0.460 7.654 8.230 -0.193 0.000 0.494 53 S N 0.590 116.532 115.700 0.403 0.000 2.361 53 S HA -0.453 4.227 4.470 0.350 0.000 0.214 53 S C 1.489 176.221 174.600 0.221 0.000 1.034 53 S CA 4.063 62.447 58.200 0.306 0.000 1.025 53 S CB -0.144 63.134 63.200 0.131 0.000 0.996 53 S HN -0.429 8.012 8.310 0.258 0.024 0.422 54 E N -0.372 119.901 120.200 0.121 0.000 2.265 54 E HA -0.303 4.070 4.350 0.039 0.000 0.196 54 E C 2.299 178.938 176.600 0.065 0.000 0.996 54 E CA 2.382 58.820 56.400 0.063 0.000 0.832 54 E CB -0.475 29.242 29.700 0.029 0.000 0.756 54 E HN -0.666 7.754 8.360 0.101 0.000 0.491 55 R N 0.107 120.688 120.500 0.135 0.000 2.153 55 R HA -0.174 4.210 4.340 0.073 0.000 0.218 55 R C 1.755 178.109 176.300 0.090 0.000 1.072 55 R CA 2.709 58.895 56.100 0.144 0.000 0.990 55 R CB 0.265 30.697 30.300 0.221 0.000 0.889 55 R HN 0.330 8.487 8.270 0.178 0.219 0.452 56 W N 0.992 122.215 121.300 -0.128 0.000 2.453 56 W HA -0.104 3.953 4.660 -1.005 0.000 0.289 56 W C 0.822 177.171 176.519 -0.283 0.000 1.215 56 W CA 2.603 59.640 57.345 -0.514 0.000 1.297 56 W CB 0.360 29.618 29.460 -0.337 0.000 1.113 56 W HN 0.095 8.264 8.180 0.354 0.224 0.551 57 K N -2.903 117.312 120.400 -0.309 0.000 2.025 57 K HA -0.300 3.648 4.320 -0.619 0.000 0.207 57 K C 1.972 178.377 176.600 -0.325 0.000 1.049 57 K CA 2.491 58.549 56.287 -0.382 0.000 0.933 57 K CB -0.691 31.721 32.500 -0.147 0.000 0.714 57 K HN -0.661 7.581 8.250 -0.014 0.000 0.438 58 T N -0.498 113.940 114.554 -0.194 0.000 2.720 58 T HA -0.316 3.959 4.350 -0.124 0.000 0.268 58 T C 0.557 175.151 174.700 -0.175 0.000 1.037 58 T CA 2.185 64.200 62.100 -0.141 0.000 1.144 58 T CB 0.281 69.108 68.868 -0.069 0.000 0.864 58 T HN -0.629 7.531 8.240 -0.133 0.000 0.444 59 M N 0.539 120.000 119.600 -0.232 0.000 2.274 59 M HA -0.243 4.174 4.480 -0.106 0.000 0.377 59 M C -0.949 175.208 176.300 -0.240 0.000 1.428 59 M CA 1.146 56.315 55.300 -0.218 0.000 0.907 59 M CB 0.435 32.853 32.600 -0.304 0.000 1.974 59 M HN -0.790 7.339 8.290 -0.254 0.009 0.479 60 S N 4.721 120.341 115.700 -0.133 0.000 2.576 60 S HA -0.151 4.242 4.470 -0.128 0.000 0.272 60 S C 1.094 175.617 174.600 -0.127 0.000 1.352 60 S CA 0.330 58.461 58.200 -0.114 0.000 1.021 60 S CB 1.439 64.603 63.200 -0.059 0.000 0.887 60 S HN -0.007 8.253 8.310 -0.082 0.000 0.542 61 A N 4.809 127.561 122.820 -0.112 0.000 1.915 61 A HA -0.336 3.904 4.320 -0.134 0.000 0.220 61 A C 1.784 179.342 177.584 -0.043 0.000 1.198 61 A CA 3.676 55.658 52.037 -0.091 0.000 0.647 61 A CB -0.647 18.317 19.000 -0.060 0.000 0.825 61 A HN 0.707 8.797 8.150 -0.101 0.000 0.456 62 K N -2.668 117.717 120.400 -0.024 0.000 2.074 62 K HA -0.360 3.965 4.320 0.007 0.000 0.209 62 K C 2.565 179.182 176.600 0.028 0.000 1.048 62 K CA 3.571 59.859 56.287 0.002 0.000 0.926 62 K CB -0.594 31.906 32.500 -0.000 0.000 0.713 62 K HN 0.228 8.456 8.250 -0.033 0.003 0.444 63 E N -1.645 118.573 120.200 0.031 0.000 2.077 63 E HA -0.274 4.144 4.350 0.112 0.000 0.193 63 E C 2.541 179.287 176.600 0.245 0.000 0.989 63 E CA 2.652 59.120 56.400 0.114 0.000 0.800 63 E CB -0.396 29.364 29.700 0.099 0.000 0.746 63 E HN -0.419 7.845 8.360 -0.003 0.093 0.452 64 K N -1.297 119.167 120.400 0.106 0.000 2.097 64 K HA -0.244 4.362 4.320 0.477 0.000 0.205 64 K C 2.343 179.117 176.600 0.291 0.000 1.050 64 K CA 2.698 59.102 56.287 0.196 0.000 0.938 64 K CB -0.181 32.217 32.500 -0.171 0.000 0.718 64 K HN -0.457 7.691 8.250 -0.033 0.082 0.442 65 G N -0.860 108.025 108.800 0.142 0.000 2.764 65 G HA2 -0.478 3.549 3.960 0.111 0.000 0.219 65 G HA3 -0.478 3.522 3.960 0.067 0.000 0.219 65 G C 0.773 175.746 174.900 0.122 0.000 1.259 65 G CA 2.461 47.628 45.100 0.112 0.000 0.793 65 G HN 0.421 8.674 8.290 0.083 0.086 0.633 66 K N 1.699 122.131 120.400 0.054 0.000 2.059 66 K HA -0.461 3.846 4.320 -0.023 0.000 0.212 66 K C 2.235 178.836 176.600 0.001 0.000 1.050 66 K CA 2.818 59.083 56.287 -0.038 0.000 0.927 66 K CB -0.693 31.702 32.500 -0.175 0.000 0.714 66 K HN -0.767 7.507 8.250 0.040 0.000 0.447 67 F N -2.185 117.871 119.950 0.177 0.000 2.250 67 F HA -0.157 4.483 4.527 0.189 0.000 0.301 67 F C 2.448 178.376 175.800 0.213 0.000 1.077 67 F CA 2.254 60.396 58.000 0.236 0.000 1.348 67 F CB -0.480 38.768 39.000 0.412 0.000 1.040 67 F HN -0.507 7.910 8.300 0.196 0.000 0.509 68 E N -1.225 119.192 120.200 0.362 0.000 2.060 68 E HA -0.254 4.271 4.350 0.291 0.000 0.189 68 E C 2.168 178.868 176.600 0.167 0.000 0.974 68 E CA 3.085 59.643 56.400 0.263 0.000 0.808 68 E CB -0.345 29.490 29.700 0.224 0.000 0.768 68 E HN -0.029 8.365 8.360 0.340 0.170 0.453 69 D N 0.405 120.875 120.400 0.117 0.000 2.144 69 D HA -0.181 4.500 4.640 0.069 0.000 0.199 69 D C 2.541 178.867 176.300 0.044 0.000 0.984 69 D CA 3.255 57.295 54.000 0.067 0.000 0.834 69 D CB 0.494 41.316 40.800 0.037 0.000 0.955 69 D HN -0.020 8.422 8.370 0.120 0.000 0.465 70 M N -3.332 116.287 119.600 0.032 0.000 2.288 70 M HA -0.087 4.359 4.480 -0.057 0.000 0.266 70 M C 1.404 177.679 176.300 -0.041 0.000 1.072 70 M CA 3.141 58.417 55.300 -0.039 0.000 1.132 70 M CB -0.013 32.531 32.600 -0.093 0.000 1.386 70 M HN 0.044 8.352 8.290 0.057 0.016 0.432 71 A N 0.231 123.116 122.820 0.108 0.000 1.872 71 A HA -0.274 4.238 4.320 0.321 0.000 0.214 71 A C 1.618 179.320 177.584 0.197 0.000 1.187 71 A CA 2.908 55.100 52.037 0.259 0.000 0.614 71 A CB -0.466 18.747 19.000 0.355 0.000 0.826 71 A HN -0.544 7.585 8.150 0.156 0.116 0.442 72 K N -2.277 118.204 120.400 0.135 0.000 2.097 72 K HA -0.345 4.041 4.320 0.110 0.000 0.206 72 K C 1.825 178.478 176.600 0.088 0.000 1.049 72 K CA 2.800 59.150 56.287 0.105 0.000 0.933 72 K CB -0.370 32.181 32.500 0.085 0.000 0.717 72 K HN -0.197 8.132 8.250 0.132 0.000 0.442 73 A N -1.887 120.971 122.820 0.062 0.000 1.978 73 A HA -0.267 4.081 4.320 0.047 0.000 0.220 73 A C 1.535 179.159 177.584 0.066 0.000 1.170 73 A CA 2.718 54.781 52.037 0.043 0.000 0.636 73 A CB -0.777 18.224 19.000 0.002 0.000 0.810 73 A HN -0.435 7.732 8.150 0.053 0.015 0.448 74 D N -2.070 118.387 120.400 0.096 0.000 2.137 74 D HA -0.252 4.468 4.640 0.134 0.000 0.202 74 D C 1.688 178.101 176.300 0.188 0.000 0.970 74 D CA 3.002 57.101 54.000 0.164 0.000 0.837 74 D CB 0.176 41.161 40.800 0.308 0.000 0.981 74 D HN -0.495 7.792 8.370 0.095 0.140 0.475 75 K N -1.139 119.350 120.400 0.149 0.000 2.362 75 K HA -0.302 4.051 4.320 0.056 0.000 0.202 75 K C 0.656 177.356 176.600 0.166 0.000 1.045 75 K CA 2.474 58.828 56.287 0.112 0.000 0.936 75 K CB 0.007 32.550 32.500 0.072 0.000 0.747 75 K HN -0.581 7.679 8.250 0.148 0.078 0.467 76 A N -2.784 120.125 122.820 0.148 0.000 1.909 76 A HA 0.193 4.593 4.320 0.134 0.000 0.209 76 A C 1.584 179.250 177.584 0.136 0.000 1.247 76 A CA 2.001 54.115 52.037 0.129 0.000 0.660 76 A CB 0.252 19.305 19.000 0.088 0.000 0.910 76 A HN -0.766 7.281 8.150 0.131 0.182 0.465 77 R N -1.035 119.542 120.500 0.128 0.000 2.193 77 R HA -0.329 4.055 4.340 0.073 0.000 0.229 77 R C 1.868 178.247 176.300 0.132 0.000 1.110 77 R CA 2.026 58.189 56.100 0.105 0.000 0.988 77 R CB -0.856 29.497 30.300 0.087 0.000 0.871 77 R HN -0.619 7.723 8.270 0.121 0.000 0.458 78 Y N -0.188 120.147 120.300 0.059 0.000 2.337 78 Y HA -0.215 4.367 4.550 0.053 0.000 0.293 78 Y C 1.240 177.169 175.900 0.048 0.000 1.123 78 Y CA 2.371 60.505 58.100 0.056 0.000 1.201 78 Y CB 0.489 38.988 38.460 0.066 0.000 1.011 78 Y HN 0.100 8.521 8.280 0.312 0.046 0.545 79 E N 0.268 120.537 120.200 0.115 0.000 2.204 79 E HA -0.484 3.823 4.350 -0.072 0.000 0.195 79 E C 1.638 178.192 176.600 -0.077 0.000 0.990 79 E CA 3.035 59.441 56.400 0.010 0.000 0.821 79 E CB -0.711 29.064 29.700 0.125 0.000 0.750 79 E HN -0.508 7.915 8.360 0.275 0.101 0.477 80 R N -1.122 119.352 120.500 -0.044 0.000 2.133 80 R HA -0.426 3.906 4.340 -0.013 0.000 0.247 80 R C 2.207 178.465 176.300 -0.071 0.000 1.151 80 R CA 3.172 59.250 56.100 -0.036 0.000 0.971 80 R CB -0.215 30.076 30.300 -0.015 0.000 0.866 80 R HN -0.600 7.643 8.270 -0.002 0.026 0.447 81 E N -1.780 118.328 120.200 -0.154 0.000 2.028 81 E HA -0.290 4.008 4.350 -0.087 0.000 0.191 81 E C 2.202 178.749 176.600 -0.089 0.000 0.988 81 E CA 2.593 58.902 56.400 -0.152 0.000 0.799 81 E CB -0.382 29.158 29.700 -0.266 0.000 0.755 81 E HN -0.646 7.556 8.360 -0.226 0.023 0.447 82 M N -1.870 117.652 119.600 -0.130 0.000 2.146 82 M HA -0.407 4.155 4.480 0.138 0.000 0.256 82 M C 1.498 177.836 176.300 0.063 0.000 1.075 82 M CA 2.768 58.086 55.300 0.030 0.000 1.082 82 M CB -0.605 32.011 32.600 0.026 0.000 1.355 82 M HN -0.503 7.620 8.290 -0.279 0.000 0.402 83 K N -2.804 117.603 120.400 0.011 0.000 2.044 83 K HA -0.212 4.111 4.320 0.005 0.000 0.210 83 K C 1.980 178.585 176.600 0.008 0.000 1.049 83 K CA 2.397 58.688 56.287 0.006 0.000 0.927 83 K CB 0.020 32.519 32.500 -0.001 0.000 0.713 83 K HN -0.656 7.565 8.250 -0.017 0.019 0.443 84 T N -5.134 109.431 114.554 0.019 0.000 2.962 84 T HA -0.244 4.109 4.350 0.005 0.000 0.270 84 T C -0.338 174.401 174.700 0.066 0.000 1.088 84 T CA 0.933 63.048 62.100 0.025 0.000 1.127 84 T CB 0.376 69.255 68.868 0.019 0.000 0.883 84 T HN -0.357 7.805 8.240 0.010 0.084 0.493 85 Y N 1.807 122.080 120.300 -0.044 0.000 2.334 85 Y HA -0.014 4.517 4.550 -0.032 0.000 0.328 85 Y C -2.155 173.729 175.900 -0.026 0.000 1.130 85 Y CA -0.011 58.068 58.100 -0.036 0.000 1.163 85 Y CB 1.733 40.167 38.460 -0.042 0.000 1.207 85 Y HN -0.987 7.213 8.280 0.154 0.173 0.471 86 I N 6.271 126.352 120.570 -0.814 0.000 2.464 86 I HA 0.311 4.159 4.170 -0.537 0.000 0.277 86 I C -1.895 173.663 176.117 -0.932 0.000 1.040 86 I CA -3.468 57.418 61.300 -0.690 0.000 1.153 86 I CB 0.952 38.766 38.000 -0.309 0.000 1.274 86 I HN -0.020 7.803 8.210 -0.645 0.000 0.469 87 P HA 0.203 4.423 4.420 -0.333 0.000 0.274 87 P C -1.683 175.510 177.300 -0.179 0.000 1.260 87 P CA -1.490 61.353 63.100 -0.429 0.000 0.793 87 P CB -0.960 30.682 31.700 -0.098 0.000 1.048 88 P HA 0.029 4.422 4.420 -0.045 0.000 0.288 88 P C -1.120 176.164 177.300 -0.026 0.000 1.291 88 P CA -0.458 62.624 63.100 -0.031 0.000 0.766 88 P CB 0.571 32.275 31.700 0.007 0.000 1.242 89 K N -1.027 119.364 120.400 -0.015 0.000 2.227 89 K HA 0.083 4.396 4.320 -0.012 0.000 0.280 89 K C -0.230 176.371 176.600 0.002 0.000 1.041 89 K CA -0.355 55.927 56.287 -0.009 0.000 0.905 89 K CB -0.381 32.114 32.500 -0.008 0.000 1.068 89 K HN 0.080 8.323 8.250 -0.013 0.000 0.470 90 G N 4.265 113.068 108.800 0.006 0.000 5.338 90 G HA2 -0.042 3.922 3.960 0.007 0.000 0.198 90 G HA3 -0.042 3.926 3.960 0.014 0.000 0.198 90 G C -1.179 173.728 174.900 0.011 0.000 0.708 90 G CA 0.197 45.303 45.100 0.010 0.000 0.626 90 G HN 0.264 8.557 8.290 0.005 0.000 0.419 91 E N 1.317 121.523 120.200 0.010 0.000 2.259 91 E HA 0.141 4.501 4.350 0.016 0.000 0.281 91 E C -0.119 176.484 176.600 0.005 0.000 1.027 91 E CA -0.193 56.214 56.400 0.013 0.000 0.838 91 E CB 1.262 30.973 29.700 0.018 0.000 1.066 91 E HN -0.217 8.148 8.360 0.008 0.000 0.401 92 T N -0.612 113.945 114.554 0.004 0.000 2.753 92 T HA 0.135 4.474 4.350 -0.019 0.000 0.297 92 T C -0.225 174.465 174.700 -0.017 0.000 0.981 92 T CA -0.534 61.561 62.100 -0.009 0.000 0.956 92 T CB 0.385 69.250 68.868 -0.005 0.000 0.936 92 T HN 0.163 8.410 8.240 0.012 0.000 0.463 93 K N 0.957 121.327 120.400 -0.051 0.000 3.100 93 K HA -0.374 3.849 4.320 -0.162 0.000 0.261 93 K C -0.795 175.808 176.600 0.005 0.000 0.920 93 K CA 1.053 57.286 56.287 -0.089 0.000 0.683 93 K CB -0.959 31.469 32.500 -0.121 0.000 1.349 93 K HN 0.466 8.680 8.250 -0.060 0.000 0.473 94 K N -1.558 118.866 120.400 0.040 0.000 2.416 94 K HA 0.045 4.413 4.320 0.079 0.000 0.244 94 K C 0.575 177.244 176.600 0.115 0.000 1.044 94 K CA -1.497 54.834 56.287 0.073 0.000 0.972 94 K CB 0.815 33.343 32.500 0.047 0.000 1.286 94 K HN -0.503 7.752 8.250 0.022 0.008 0.500 95 K N -4.006 116.444 120.400 0.084 0.000 2.938 95 K HA -0.340 3.994 4.320 0.023 0.000 0.250 95 K C -1.189 175.479 176.600 0.113 0.000 0.939 95 K CA 0.882 57.206 56.287 0.062 0.000 0.694 95 K CB -1.667 30.858 32.500 0.041 0.000 1.267 95 K HN 0.307 8.594 8.250 0.062 0.000 0.483 96 F N -1.606 118.329 119.950 -0.024 0.000 2.411 96 F HA 0.048 4.561 4.527 -0.023 0.000 0.324 96 F C -0.245 175.535 175.800 -0.033 0.000 1.086 96 F CA -0.823 57.164 58.000 -0.023 0.000 1.028 96 F CB 1.604 40.597 39.000 -0.010 0.000 1.284 96 F HN -0.603 7.795 8.300 0.233 0.041 0.501 97 K N 1.215 120.983 120.400 -1.053 0.000 2.218 97 K HA 0.076 4.167 4.320 -0.382 0.000 0.276 97 K C -1.762 174.597 176.600 -0.401 0.000 1.022 97 K CA 0.257 56.141 56.287 -0.673 0.000 0.946 97 K CB 0.545 32.616 32.500 -0.715 0.000 1.000 97 K HN 0.196 7.041 8.250 -2.342 0.000 0.468 98 D N 2.933 123.225 120.400 -0.179 0.000 2.990 98 D HA 0.291 4.922 4.640 -0.016 0.000 0.227 98 D C -1.480 174.794 176.300 -0.043 0.000 1.249 98 D CA -2.141 51.828 54.000 -0.052 0.000 0.891 98 D CB 2.671 43.475 40.800 0.006 0.000 1.647 98 D HN -0.088 8.174 8.370 -0.179 0.000 0.530 99 P HA -0.028 4.382 4.420 -0.017 0.000 0.221 99 P C -0.302 177.011 177.300 0.022 0.000 1.150 99 P CA 1.430 64.529 63.100 -0.001 0.000 0.800 99 P CB 0.702 32.409 31.700 0.012 0.000 0.787 100 N N -0.909 117.818 118.700 0.046 0.000 2.135 100 N HA -0.114 4.679 4.740 0.088 0.000 0.186 100 N C -0.083 175.485 175.510 0.097 0.000 1.027 100 N CA 0.808 53.913 53.050 0.093 0.000 0.849 100 N CB -0.525 38.044 38.487 0.136 0.000 1.002 100 N HN -0.149 8.234 8.380 0.046 0.024 0.425 101 A N 0.490 123.308 122.820 -0.004 0.000 2.322 101 A HA 0.200 4.370 4.320 -0.250 0.000 0.269 101 A C -2.433 175.100 177.584 -0.085 0.000 1.094 101 A CA -1.957 49.968 52.037 -0.188 0.000 0.807 101 A CB 0.085 18.863 19.000 -0.371 0.000 1.047 101 A HN -0.487 7.662 8.150 -0.002 0.000 0.487 102 P HA 0.008 4.439 4.420 0.018 0.000 0.271 102 P C -1.116 176.254 177.300 0.117 0.000 1.216 102 P CA -0.579 62.541 63.100 0.034 0.000 0.771 102 P CB 0.484 32.183 31.700 -0.002 0.000 0.864 103 K N 2.306 122.732 120.400 0.042 0.000 2.448 103 K HA -0.134 4.137 4.320 -0.081 0.000 0.278 103 K C 0.326 176.891 176.600 -0.058 0.000 1.009 103 K CA -0.059 56.207 56.287 -0.036 0.000 0.995 103 K CB 0.506 32.963 32.500 -0.072 0.000 0.917 103 K HN 0.157 8.420 8.250 0.023 0.000 0.481 104 R N 3.253 123.606 120.500 -0.245 0.000 2.357 104 R HA 0.092 4.008 4.340 -0.707 0.000 0.296 104 R C -1.304 174.797 176.300 -0.332 0.000 1.052 104 R CA -1.919 53.895 56.100 -0.476 0.000 0.988 104 R CB -0.129 29.836 30.300 -0.559 0.000 1.025 104 R HN 0.190 8.322 8.270 -0.230 0.000 0.469 105 P HA 0.189 4.486 4.420 -0.204 0.000 0.273 105 P C -1.473 175.659 177.300 -0.280 0.000 1.250 105 P CA -1.369 61.600 63.100 -0.218 0.000 0.793 105 P CB -0.716 30.915 31.700 -0.115 0.000 1.011 106 P HA 0.134 4.187 4.420 -0.611 0.000 0.272 106 P C -1.235 176.002 177.300 -0.105 0.000 1.240 106 P CA -0.330 62.552 63.100 -0.364 0.000 0.791 106 P CB 0.768 32.308 31.700 -0.266 0.000 0.978 107 S N -2.129 113.562 115.700 -0.015 0.000 2.726 107 S HA 0.148 4.655 4.470 0.061 0.000 0.308 107 S C 0.580 175.243 174.600 0.105 0.000 1.115 107 S CA -1.668 56.572 58.200 0.066 0.000 0.965 107 S CB 3.139 66.388 63.200 0.082 0.000 1.145 107 S HN -0.428 7.880 8.310 -0.003 0.000 0.532 108 A N 4.081 127.010 122.820 0.181 0.000 1.896 108 A HA -0.320 4.284 4.320 0.317 -0.094 0.220 108 A C 1.575 178.993 177.584 -0.276 0.000 1.206 108 A CA 3.426 55.612 52.037 0.249 0.000 0.647 108 A CB -0.392 18.949 19.000 0.569 0.000 0.828 108 A HN 0.777 9.050 8.150 0.205 0.000 0.455 109 F N -1.485 118.105 119.950 -0.601 0.000 2.126 109 F HA -0.421 1.904 4.527 -3.671 0.000 0.299 109 F C 1.087 176.398 175.800 -0.816 0.000 1.096 109 F CA 2.196 59.268 58.000 -1.546 0.000 1.255 109 F CB -0.541 37.934 39.000 -0.874 0.000 0.997 109 F HN 0.088 8.473 8.300 0.141 -0.001 0.479 110 F N 0.141 119.662 119.950 -0.715 0.000 2.186 110 F HA -0.273 3.717 4.527 -0.895 0.000 0.299 110 F C 1.766 177.285 175.800 -0.470 0.000 1.090 110 F CA 3.465 61.081 58.000 -0.640 0.000 1.307 110 F CB 0.245 39.031 39.000 -0.356 0.000 1.019 110 F HN -0.890 7.251 8.300 -0.122 0.085 0.489 111 L N -1.573 119.548 121.223 -0.171 0.000 2.093 111 L HA -0.450 3.886 4.340 -0.006 0.000 0.208 111 L C 2.091 178.816 176.870 -0.242 0.000 1.085 111 L CA 2.874 57.679 54.840 -0.058 0.000 0.755 111 L CB -0.261 41.936 42.059 0.230 0.000 0.904 111 L HN 0.486 8.473 8.230 -0.094 0.187 0.435 112 F N 1.061 120.473 119.950 -0.896 0.000 2.094 112 F HA -0.303 3.702 4.527 -0.870 0.000 0.291 112 F C 1.205 176.581 175.800 -0.706 0.000 1.109 112 F CA 3.560 60.891 58.000 -1.116 0.000 1.221 112 F CB 0.709 38.662 39.000 -1.744 0.000 1.014 112 F HN 0.171 7.900 8.300 -0.784 0.100 0.473 113 C N -1.725 117.004 119.300 -0.950 0.000 2.422 113 C HA -0.503 3.347 4.460 -1.017 0.000 0.279 113 C C 2.016 176.599 174.990 -0.678 0.000 1.305 113 C CA 3.145 61.647 59.018 -0.861 0.000 1.757 113 C CB -0.386 26.869 27.740 -0.809 0.000 1.962 113 C HN 0.458 8.219 8.230 -0.781 0.000 0.499 114 S N 0.904 116.182 115.700 -0.703 0.000 2.387 114 S HA -0.274 3.855 4.470 -0.568 0.000 0.226 114 S C 1.392 175.814 174.600 -0.296 0.000 1.026 114 S CA 3.072 60.934 58.200 -0.564 0.000 0.972 114 S CB 0.012 62.809 63.200 -0.672 0.000 0.814 114 S HN -0.103 7.623 8.310 -0.773 0.120 0.477 115 E N -0.856 119.228 120.200 -0.194 0.000 2.358 115 E HA -0.147 4.172 4.350 -0.051 0.000 0.195 115 E C 1.279 177.869 176.600 -0.016 0.000 1.010 115 E CA 1.669 58.054 56.400 -0.024 0.000 0.856 115 E CB 0.296 30.090 29.700 0.157 0.000 0.795 115 E HN -0.630 7.489 8.360 -0.258 0.086 0.504 116 Y N -2.506 117.543 120.300 -0.418 0.000 2.503 116 Y HA 0.094 4.489 4.550 -0.258 0.000 0.277 116 Y C 0.937 176.667 175.900 -0.283 0.000 1.102 116 Y CA 1.071 58.937 58.100 -0.391 0.000 1.261 116 Y CB 0.283 38.327 38.460 -0.694 0.000 1.096 116 Y HN -0.314 7.705 8.280 -0.174 0.156 0.546 117 R N 0.607 121.014 120.500 -0.156 0.000 2.094 117 R HA -0.398 3.868 4.340 -0.123 0.000 0.239 117 R C -0.967 175.273 176.300 -0.099 0.000 1.137 117 R CA 5.936 61.950 56.100 -0.144 0.000 0.943 117 R CB -1.804 28.378 30.300 -0.197 0.000 0.850 117 R HN -0.110 7.844 8.270 -0.222 0.183 0.433 118 P HA 0.000 4.381 4.420 -0.066 0.000 0.234 118 P C 0.252 177.506 177.300 -0.076 0.000 1.167 118 P CA 1.569 64.621 63.100 -0.079 0.000 0.763 118 P CB -0.601 31.052 31.700 -0.079 0.000 0.835 119 K N -2.084 118.258 120.400 -0.097 0.000 2.121 119 K HA -0.038 4.226 4.320 -0.093 0.000 0.203 119 K C 2.535 179.110 176.600 -0.041 0.000 1.041 119 K CA 2.325 58.549 56.287 -0.105 0.000 0.969 119 K CB 1.027 33.397 32.500 -0.217 0.000 0.799 119 K HN -0.406 7.553 8.250 -0.109 0.225 0.456 120 I N -2.442 118.121 120.570 -0.012 0.000 2.406 120 I HA -0.196 4.068 4.170 0.156 0.000 0.249 120 I C 1.129 177.310 176.117 0.108 0.000 1.122 120 I CA 3.392 64.744 61.300 0.086 0.000 1.431 120 I CB -0.112 37.918 38.000 0.050 0.000 1.087 120 I HN 0.395 8.579 8.210 -0.043 0.000 0.424 121 K N 1.210 121.628 120.400 0.029 0.000 2.074 121 K HA -0.364 3.980 4.320 0.040 0.000 0.209 121 K C 1.923 178.540 176.600 0.028 0.000 1.048 121 K CA 3.756 60.057 56.287 0.023 0.000 0.926 121 K CB -0.298 32.193 32.500 -0.016 0.000 0.713 121 K HN 0.174 8.419 8.250 -0.008 0.000 0.444 122 G N -3.710 105.093 108.800 0.005 0.000 2.403 122 G HA2 -0.206 3.746 3.960 -0.014 0.000 0.216 122 G HA3 -0.206 3.740 3.960 -0.024 0.000 0.216 122 G C 1.153 176.039 174.900 -0.024 0.000 1.154 122 G CA 1.372 46.464 45.100 -0.013 0.000 0.784 122 G HN -0.135 8.147 8.290 -0.006 0.004 0.538 123 E N 0.105 120.294 120.200 -0.018 0.000 2.106 123 E HA -0.144 4.126 4.350 -0.134 0.000 0.192 123 E C 0.796 177.229 176.600 -0.277 0.000 0.984 123 E CA 1.744 58.070 56.400 -0.124 0.000 0.806 123 E CB 0.822 30.470 29.700 -0.086 0.000 0.750 123 E HN -0.723 7.573 8.360 0.021 0.077 0.458 124 H N -1.321 117.742 119.070 -0.013 0.000 2.697 124 H HA 0.416 4.969 4.556 -0.006 0.000 0.270 124 H C -1.571 173.751 175.328 -0.010 0.000 1.188 124 H CA -2.396 53.648 56.048 -0.008 0.000 1.322 124 H CB 0.470 30.231 29.762 -0.002 0.000 1.405 124 H HN -0.060 8.219 8.280 0.171 0.103 0.502 125 P HA 0.034 4.470 4.420 0.026 0.000 0.217 125 P C 0.800 178.124 177.300 0.038 0.000 1.151 125 P CA 0.989 64.107 63.100 0.030 0.000 0.828 125 P CB 0.810 32.512 31.700 0.004 0.000 0.788 126 G N -1.054 107.775 108.800 0.049 0.000 2.513 126 G HA2 -0.296 3.680 3.960 0.028 0.000 0.219 126 G HA3 -0.296 3.694 3.960 0.050 0.000 0.219 126 G C 0.137 175.060 174.900 0.038 0.000 1.160 126 G CA 0.907 46.032 45.100 0.042 0.000 0.767 126 G HN 0.185 8.507 8.290 0.053 0.000 0.571 127 L N -1.980 119.274 121.223 0.052 0.000 2.435 127 L HA -0.228 4.124 4.340 0.019 0.000 0.258 127 L C -1.092 175.788 176.870 0.017 0.000 1.257 127 L CA 0.684 55.541 54.840 0.028 0.000 0.823 127 L CB 0.788 42.860 42.059 0.022 0.000 1.111 127 L HN -0.207 8.070 8.230 0.085 0.004 0.543 128 S N -4.228 111.476 115.700 0.006 0.000 2.588 128 S HA 0.265 4.735 4.470 0.001 0.000 0.275 128 S C 0.655 175.250 174.600 -0.008 0.000 1.130 128 S CA -0.989 57.212 58.200 0.000 0.000 0.855 128 S CB 2.438 65.639 63.200 0.002 0.000 1.116 128 S HN -0.350 7.962 8.310 0.002 0.000 0.472 129 I N 3.655 124.217 120.570 -0.013 0.000 2.191 129 I HA -0.527 3.622 4.170 -0.034 0.000 0.248 129 I C 1.722 177.826 176.117 -0.021 0.000 1.061 129 I CA 3.454 64.740 61.300 -0.024 0.000 1.329 129 I CB -0.435 37.553 38.000 -0.021 0.000 1.024 129 I HN 0.447 8.651 8.210 -0.010 0.000 0.423 130 G N -1.639 107.156 108.800 -0.009 0.000 2.484 130 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.215 130 G HA3 -0.236 3.726 3.960 0.003 0.000 0.215 130 G C 0.535 175.434 174.900 -0.001 0.000 1.219 130 G CA 2.177 47.276 45.100 -0.002 0.000 0.791 130 G HN 0.076 8.353 8.290 -0.006 0.010 0.550 131 D N 2.962 123.361 120.400 -0.001 0.000 2.103 131 D HA -0.259 4.384 4.640 0.005 0.000 0.190 131 D C 2.540 178.835 176.300 -0.008 0.000 0.997 131 D CA 3.917 57.917 54.000 -0.001 0.000 0.833 131 D CB -0.187 40.612 40.800 -0.002 0.000 0.961 131 D HN -0.158 8.212 8.370 -0.000 0.000 0.447 132 V N -0.765 119.138 119.914 -0.018 0.000 2.257 132 V HA -0.571 3.527 4.120 -0.036 0.000 0.257 132 V C 2.033 178.108 176.094 -0.031 0.000 1.077 132 V CA 3.558 65.840 62.300 -0.031 0.000 1.063 132 V CB -0.880 30.921 31.823 -0.037 0.000 0.664 132 V HN 0.079 8.261 8.190 -0.014 0.000 0.450 133 A N -1.570 121.228 122.820 -0.036 0.000 1.877 133 A HA -0.392 3.881 4.320 -0.077 0.000 0.216 133 A C 1.971 179.573 177.584 0.030 0.000 1.186 133 A CA 2.965 54.979 52.037 -0.037 0.000 0.620 133 A CB -0.530 18.439 19.000 -0.053 0.000 0.822 133 A HN -0.670 7.461 8.150 -0.035 -0.002 0.443 134 K N -2.853 117.567 120.400 0.033 0.000 2.281 134 K HA -0.325 4.042 4.320 0.078 0.000 0.203 134 K C 2.391 179.027 176.600 0.060 0.000 1.046 134 K CA 2.411 58.730 56.287 0.054 0.000 0.938 134 K CB -0.329 32.191 32.500 0.034 0.000 0.737 134 K HN -0.349 7.847 8.250 0.015 0.064 0.458 135 K N -1.660 118.766 120.400 0.043 0.000 2.167 135 K HA -0.154 4.255 4.320 0.038 -0.066 0.203 135 K C 1.930 178.590 176.600 0.100 0.000 1.052 135 K CA 2.198 58.511 56.287 0.044 0.000 0.956 135 K CB -0.034 32.465 32.500 -0.001 0.000 0.735 135 K HN -0.221 7.876 8.250 0.025 0.168 0.451 136 L N -1.908 119.396 121.223 0.135 0.000 2.395 136 L HA -0.039 4.476 4.340 0.292 0.000 0.218 136 L C 1.660 178.770 176.870 0.399 0.000 1.130 136 L CA 1.655 56.656 54.840 0.268 0.000 0.826 136 L CB -0.255 41.904 42.059 0.166 0.000 0.941 136 L HN -0.236 7.926 8.230 0.089 0.121 0.451 137 G N -1.987 106.988 108.800 0.292 0.000 2.469 137 G HA2 -0.376 3.733 3.960 0.249 0.000 0.220 137 G HA3 -0.376 3.669 3.960 0.142 0.000 0.220 137 G C 0.820 175.751 174.900 0.052 0.000 1.136 137 G CA 2.464 47.679 45.100 0.193 0.000 0.759 137 G HN -0.184 8.089 8.290 0.216 0.147 0.562 138 E N 0.629 120.877 120.200 0.080 0.000 2.140 138 E HA -0.106 4.235 4.350 -0.015 0.000 0.191 138 E C 1.827 178.456 176.600 0.048 0.000 0.973 138 E CA 1.664 58.083 56.400 0.031 0.000 0.829 138 E CB -0.772 28.944 29.700 0.026 0.000 0.781 138 E HN -0.743 7.665 8.360 0.109 0.017 0.466 139 M N 0.610 120.293 119.600 0.140 0.000 2.106 139 M HA -0.431 4.112 4.480 0.104 0.000 0.259 139 M C 2.420 178.740 176.300 0.033 0.000 1.068 139 M CA 4.001 59.401 55.300 0.167 0.000 1.100 139 M CB -0.257 32.574 32.600 0.384 0.000 1.351 139 M HN -0.828 7.499 8.290 0.176 0.068 0.404 140 W N -2.130 119.040 121.300 -0.217 0.000 2.355 140 W HA -0.318 3.837 4.660 -0.841 0.000 0.309 140 W C 0.400 176.700 176.519 -0.365 0.000 1.206 140 W CA 2.436 59.495 57.345 -0.476 0.000 1.284 140 W CB 0.206 29.429 29.460 -0.396 0.000 1.145 140 W HN -0.253 8.129 8.180 0.344 0.004 0.502 141 N N -3.197 115.386 118.700 -0.196 0.000 2.091 141 N HA -0.330 4.232 4.740 -0.296 0.000 0.193 141 N C 2.044 177.400 175.510 -0.258 0.000 1.021 141 N CA 3.169 56.074 53.050 -0.242 0.000 0.862 141 N CB -0.145 38.254 38.487 -0.148 0.000 1.018 141 N HN -0.704 7.626 8.380 -0.083 0.000 0.429 142 N N -1.439 117.139 118.700 -0.203 0.000 2.171 142 N HA -0.097 4.553 4.740 -0.151 0.000 0.184 142 N C 0.608 175.969 175.510 -0.248 0.000 1.021 142 N CA 1.684 54.630 53.050 -0.173 0.000 0.854 142 N CB 0.779 39.209 38.487 -0.095 0.000 0.994 142 N HN -0.332 7.947 8.380 -0.154 0.008 0.426 143 T N 2.961 117.293 114.554 -0.370 0.000 2.903 143 T HA -0.407 3.760 4.350 -0.305 0.000 0.299 143 T C -1.187 173.247 174.700 -0.443 0.000 1.041 143 T CA 2.671 64.488 62.100 -0.472 0.000 1.138 143 T CB 0.106 68.441 68.868 -0.889 0.000 1.040 143 T HN -0.494 7.442 8.240 -0.374 0.080 0.524 144 A N 5.292 127.933 122.820 -0.299 0.000 2.371 144 A HA 0.081 4.268 4.320 -0.221 0.000 0.257 144 A C 0.236 177.665 177.584 -0.259 0.000 1.089 144 A CA -0.373 51.527 52.037 -0.229 0.000 0.794 144 A CB 1.437 20.358 19.000 -0.132 0.000 1.029 144 A HN -0.023 8.224 8.150 -0.234 -0.237 0.488 145 A N 2.008 124.702 122.820 -0.211 0.000 1.903 145 A HA -0.366 3.814 4.320 -0.233 0.000 0.219 145 A C 2.176 179.695 177.584 -0.108 0.000 1.191 145 A CA 3.059 54.992 52.037 -0.173 0.000 0.638 145 A CB -0.876 18.055 19.000 -0.116 0.000 0.823 145 A HN 0.686 8.727 8.150 -0.182 0.000 0.451 146 D N -1.534 118.819 120.400 -0.077 0.000 2.116 146 D HA -0.299 4.328 4.640 -0.022 0.000 0.193 146 D C 2.343 178.635 176.300 -0.013 0.000 0.998 146 D CA 3.391 57.370 54.000 -0.035 0.000 0.836 146 D CB -0.958 39.825 40.800 -0.029 0.000 0.951 146 D HN 0.457 8.774 8.370 -0.085 0.002 0.449 147 D N -1.940 118.441 120.400 -0.031 0.000 2.265 147 D HA -0.203 4.479 4.640 0.071 0.000 0.208 147 D C 1.150 177.540 176.300 0.150 0.000 0.977 147 D CA 2.377 56.402 54.000 0.040 0.000 0.871 147 D CB -0.621 40.178 40.800 -0.002 0.000 0.925 147 D HN -0.285 7.954 8.370 -0.075 0.086 0.485 148 K N -2.152 118.281 120.400 0.055 0.000 2.417 148 K HA 0.029 4.712 4.320 0.606 0.000 0.196 148 K C 0.919 177.640 176.600 0.202 0.000 1.023 148 K CA -0.074 56.348 56.287 0.226 0.000 1.122 148 K CB -0.560 31.944 32.500 0.008 0.000 0.850 148 K HN -0.111 7.909 8.250 -0.061 0.193 0.521 149 Q N 1.853 121.712 119.800 0.099 0.000 2.014 149 Q HA -0.230 4.144 4.340 0.058 0.000 0.207 149 Q C -0.899 175.138 176.000 0.061 0.000 0.993 149 Q CA 5.258 61.097 55.803 0.060 0.000 0.850 149 Q CB -1.710 27.042 28.738 0.024 0.000 0.916 149 Q HN 0.270 8.375 8.270 0.073 0.209 0.417 150 P HA -0.084 4.323 4.420 -0.022 0.000 0.216 150 P C 1.692 178.992 177.300 0.001 0.000 1.153 150 P CA 2.550 65.615 63.100 -0.059 0.000 0.844 150 P CB -0.592 30.987 31.700 -0.202 0.000 0.787 151 Y N -3.347 117.066 120.300 0.188 0.000 2.315 151 Y HA -0.348 4.310 4.550 0.180 0.000 0.288 151 Y C 2.474 178.488 175.900 0.191 0.000 1.154 151 Y CA 3.219 61.454 58.100 0.225 0.000 1.229 151 Y CB -0.959 37.741 38.460 0.400 0.000 0.980 151 Y HN -0.015 8.260 8.280 -0.007 0.000 0.540 152 E N -1.199 119.182 120.200 0.301 0.000 2.057 152 E HA -0.150 4.336 4.350 0.227 0.000 0.191 152 E C 2.098 178.778 176.600 0.133 0.000 0.959 152 E CA 1.997 58.523 56.400 0.210 0.000 0.828 152 E CB 0.006 29.811 29.700 0.176 0.000 0.800 152 E HN -0.192 8.198 8.360 0.275 0.135 0.460 153 K N -0.444 120.015 120.400 0.099 0.000 2.052 153 K HA -0.403 3.954 4.320 0.061 0.000 0.215 153 K C 2.524 179.163 176.600 0.065 0.000 1.053 153 K CA 3.078 59.405 56.287 0.066 0.000 0.934 153 K CB -0.516 32.011 32.500 0.045 0.000 0.717 153 K HN 0.058 8.369 8.250 0.101 0.000 0.450 154 K N -2.093 118.348 120.400 0.070 0.000 2.001 154 K HA -0.299 4.051 4.320 0.049 0.000 0.214 154 K C 1.957 178.601 176.600 0.073 0.000 1.050 154 K CA 2.682 59.008 56.287 0.065 0.000 0.934 154 K CB -0.286 32.256 32.500 0.069 0.000 0.718 154 K HN -0.417 7.876 8.250 0.072 0.000 0.443 155 A N -1.180 121.698 122.820 0.097 0.000 1.915 155 A HA -0.405 3.957 4.320 0.071 0.000 0.220 155 A C 1.876 179.496 177.584 0.061 0.000 1.198 155 A CA 2.989 55.075 52.037 0.082 0.000 0.647 155 A CB -0.813 18.249 19.000 0.103 0.000 0.825 155 A HN -0.698 7.528 8.150 0.126 0.000 0.456 156 A N -2.527 120.332 122.820 0.065 0.000 1.896 156 A HA -0.446 3.907 4.320 0.054 0.000 0.220 156 A C 2.081 179.695 177.584 0.050 0.000 1.206 156 A CA 3.248 55.318 52.037 0.055 0.000 0.647 156 A CB -1.049 17.983 19.000 0.053 0.000 0.828 156 A HN 0.033 8.229 8.150 0.077 -0.000 0.455 157 K N -2.067 118.361 120.400 0.046 0.000 2.020 157 K HA -0.365 3.978 4.320 0.039 0.000 0.212 157 K C 2.464 179.090 176.600 0.042 0.000 1.050 157 K CA 3.065 59.377 56.287 0.041 0.000 0.929 157 K CB -0.475 32.047 32.500 0.037 0.000 0.714 157 K HN -0.594 7.685 8.250 0.048 0.000 0.443 158 L N -1.852 119.396 121.223 0.042 0.000 1.990 158 L HA -0.397 3.965 4.340 0.037 0.000 0.213 158 L C 2.096 178.997 176.870 0.053 0.000 1.072 158 L CA 2.567 57.429 54.840 0.038 0.000 0.755 158 L CB -0.448 41.626 42.059 0.025 0.000 0.889 158 L HN -0.727 7.461 8.230 0.043 0.068 0.432 159 K N -1.537 118.895 120.400 0.053 0.000 2.097 159 K HA -0.529 3.840 4.320 0.082 0.000 0.214 159 K C 1.953 178.629 176.600 0.126 0.000 1.052 159 K CA 3.655 59.993 56.287 0.086 0.000 0.932 159 K CB -0.417 32.126 32.500 0.071 0.000 0.716 159 K HN -0.119 8.157 8.250 0.042 0.000 0.455 160 E N -1.992 118.257 120.200 0.082 0.000 2.068 160 E HA -0.421 4.134 4.350 0.062 -0.168 0.207 160 E C 2.586 179.224 176.600 0.063 0.000 1.032 160 E CA 3.170 59.608 56.400 0.064 0.000 0.839 160 E CB -0.694 29.032 29.700 0.044 0.000 0.758 160 E HN -0.496 7.901 8.360 0.066 0.002 0.457 161 K N -1.950 118.489 120.400 0.065 0.000 2.089 161 K HA -0.332 4.008 4.320 0.033 0.000 0.210 161 K C 2.433 179.076 176.600 0.072 0.000 1.048 161 K CA 2.708 59.029 56.287 0.056 0.000 0.926 161 K CB -0.618 31.914 32.500 0.054 0.000 0.714 161 K HN -0.239 8.048 8.250 0.061 0.000 0.448 162 Y N 0.789 121.080 120.300 -0.015 0.000 2.133 162 Y HA -0.355 4.178 4.550 -0.027 0.000 0.287 162 Y C 1.366 177.259 175.900 -0.011 0.000 1.134 162 Y CA 3.174 61.261 58.100 -0.023 0.000 1.133 162 Y CB -0.120 38.319 38.460 -0.035 0.000 0.987 162 Y HN -0.303 8.006 8.280 0.213 0.099 0.502 163 E N -1.787 118.401 120.200 -0.020 0.000 2.219 163 E HA -0.449 3.769 4.350 -0.220 0.000 0.198 163 E C 2.897 179.421 176.600 -0.128 0.000 0.998 163 E CA 3.158 59.497 56.400 -0.102 0.000 0.818 163 E CB -0.462 29.259 29.700 0.035 0.000 0.741 163 E HN 0.202 8.673 8.360 0.185 0.000 0.477 164 K N -2.160 118.190 120.400 -0.082 0.000 2.076 164 K HA -0.166 4.126 4.320 -0.047 0.000 0.204 164 K C 1.650 178.198 176.600 -0.086 0.000 1.051 164 K CA 2.251 58.502 56.287 -0.060 0.000 0.949 164 K CB -0.235 32.251 32.500 -0.023 0.000 0.726 164 K HN -0.150 7.937 8.250 -0.046 0.135 0.443 165 D N -0.635 119.693 120.400 -0.121 0.000 2.077 165 D HA -0.117 4.487 4.640 -0.061 0.000 0.196 165 D C 2.500 178.711 176.300 -0.149 0.000 0.986 165 D CA 2.684 56.617 54.000 -0.112 0.000 0.829 165 D CB 0.498 41.242 40.800 -0.093 0.000 0.983 165 D HN -0.659 7.554 8.370 -0.123 0.083 0.453 166 I N 0.096 120.465 120.570 -0.335 0.000 2.248 166 I HA -0.497 3.572 4.170 -0.168 0.000 0.248 166 I C 0.570 176.642 176.117 -0.076 0.000 1.107 166 I CA 3.203 64.330 61.300 -0.287 0.000 1.373 166 I CB -0.097 37.527 38.000 -0.627 0.000 1.055 166 I HN 0.223 8.114 8.210 -0.532 0.000 0.418 167 A N -2.122 120.637 122.820 -0.102 0.000 2.104 167 A HA -0.458 3.848 4.320 -0.024 0.000 0.223 167 A C 1.125 178.705 177.584 -0.007 0.000 1.164 167 A CA 2.835 54.849 52.037 -0.038 0.000 0.659 167 A CB -1.039 17.937 19.000 -0.041 0.000 0.808 167 A HN -0.437 7.602 8.150 -0.164 0.013 0.465 168 A N -3.512 119.308 122.820 0.001 0.000 1.901 168 A HA -0.121 4.195 4.320 -0.007 0.000 0.210 168 A C 1.164 178.765 177.584 0.028 0.000 1.208 168 A CA 1.452 53.493 52.037 0.008 0.000 0.644 168 A CB -0.300 18.703 19.000 0.005 0.000 0.863 168 A HN -0.223 7.741 8.150 -0.015 0.176 0.454 169 Y N 1.053 121.318 120.300 -0.058 0.000 2.062 169 Y HA -0.467 4.065 4.550 -0.029 0.000 0.276 169 Y C 2.158 178.042 175.900 -0.028 0.000 1.189 169 Y CA 3.249 61.325 58.100 -0.041 0.000 1.130 169 Y CB 0.119 38.550 38.460 -0.048 0.000 0.959 169 Y HN -0.645 7.658 8.280 0.152 0.068 0.499 170 R N -3.317 117.143 120.500 -0.067 0.000 2.062 170 R HA -0.202 3.863 4.340 -0.458 0.000 0.226 170 R C 0.357 176.579 176.300 -0.129 0.000 1.125 170 R CA 0.621 56.619 56.100 -0.170 0.000 0.966 170 R CB 0.340 30.681 30.300 0.068 0.000 0.861 170 R HN -0.561 7.844 8.270 0.224 0.000 0.433 171 A N -0.750 122.035 122.820 -0.058 0.000 2.791 171 A HA -0.325 4.072 4.320 -0.029 -0.094 0.292 171 A C -1.057 176.504 177.584 -0.038 0.000 1.487 171 A CA 0.612 52.621 52.037 -0.047 0.000 0.760 171 A CB -1.717 17.244 19.000 -0.064 0.000 1.031 171 A HN -0.427 7.711 8.150 -0.020 0.000 0.503 172 K N 0.349 120.736 120.400 -0.022 0.000 2.183 172 K HA -0.017 4.291 4.320 -0.019 0.000 0.272 172 K C -0.150 176.446 176.600 -0.006 0.000 1.113 172 K CA 0.061 56.340 56.287 -0.012 0.000 0.949 172 K CB -0.637 31.863 32.500 0.001 0.000 1.365 172 K HN 0.030 8.273 8.250 -0.013 0.000 0.420 173 G N 0.000 108.795 108.800 -0.009 0.000 5.446 173 G HA2 0.000 nan 3.960 nan 0.000 0.244 173 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 173 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 173 G HN 0.000 8.282 8.290 -0.014 0.000 0.925