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 2ipa_1_B DATA FIRST_RESID 1 DATA SEQUENCE MENKIIYFLS TGNSARSQMA EGWAKQYLGD EWKVYSAGIE AHGLNPNAVK DATA SEQUENCE AMKEVGIDIS NQTSDIIDSD ILNNADLVVT LSGDAADKCP MTPPHVKREH DATA SEQUENCE WGFDDPARAQ GTEEEKWAFF QRVRDEIGNR LKEFAETGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.413 4.480 -0.112 0.000 0.227 1 M C 0.000 176.191 176.300 -0.181 0.000 1.140 1 M CA 0.000 55.207 55.300 -0.154 0.000 0.988 1 M CB 0.000 32.497 32.600 -0.172 0.000 1.302 2 E N 4.711 124.837 120.200 -0.123 0.000 1.881 2 E HA -0.110 4.167 4.350 -0.121 0.000 0.264 2 E C -1.408 175.128 176.600 -0.106 0.000 1.243 2 E CA 0.392 56.729 56.400 -0.106 0.000 0.965 2 E CB -0.767 28.896 29.700 -0.062 0.000 1.055 2 E HN 0.382 8.685 8.360 -0.095 0.000 0.412 3 N N 0.068 118.678 118.700 -0.150 0.000 4.238 3 N HA -0.258 4.426 4.740 -0.084 0.005 0.322 3 N C -2.119 173.290 175.510 -0.169 0.000 2.221 3 N CA 0.238 53.220 53.050 -0.112 0.000 2.762 3 N CB 0.507 38.965 38.487 -0.049 0.000 0.349 3 N HN -0.077 8.076 8.380 -0.227 0.091 0.550 4 K N 1.869 122.173 120.400 -0.160 0.000 2.637 4 K HA 0.261 4.515 4.320 -0.110 0.000 0.248 4 K C -1.875 174.794 176.600 0.116 0.000 0.971 4 K CA -0.991 55.214 56.287 -0.136 0.000 0.858 4 K CB 2.809 34.991 32.500 -0.530 0.000 1.170 4 K HN -0.018 8.187 8.250 -0.075 0.000 0.443 5 I N 5.980 126.612 120.570 0.103 0.000 2.441 5 I HA 0.392 4.854 4.170 0.154 -0.200 0.287 5 I C -1.131 175.110 176.117 0.206 0.000 1.049 5 I CA 0.229 61.611 61.300 0.138 0.000 1.381 5 I CB 1.036 39.073 38.000 0.061 0.000 1.409 5 I HN 0.625 8.864 8.210 0.048 0.000 0.523 6 I N 6.087 126.783 120.570 0.210 0.000 2.769 6 I HA 0.677 5.071 4.170 0.152 -0.133 0.298 6 I C -2.920 173.210 176.117 0.022 0.000 1.128 6 I CA -2.560 58.823 61.300 0.138 0.000 1.031 6 I CB 4.561 42.678 38.000 0.195 0.000 1.235 6 I HN 0.489 8.814 8.210 0.192 0.000 0.423 7 Y N 5.727 125.890 120.300 -0.228 0.000 2.462 7 Y HA 0.455 5.139 4.550 -0.080 -0.183 0.346 7 Y C -1.969 173.706 175.900 -0.375 0.000 0.976 7 Y CA -2.186 55.806 58.100 -0.181 0.000 1.044 7 Y CB 4.575 43.020 38.460 -0.025 0.000 1.230 7 Y HN 0.630 8.915 8.280 0.008 0.000 0.455 8 F N 1.454 121.402 119.950 -0.003 0.000 2.450 8 F HA 0.653 5.364 4.527 0.013 -0.176 0.332 8 F C -1.167 174.710 175.800 0.128 0.000 1.093 8 F CA -1.926 56.082 58.000 0.013 0.000 1.003 8 F CB 2.743 41.703 39.000 -0.066 0.000 1.151 8 F HN 0.656 8.703 8.300 -0.248 0.104 0.474 9 L N 2.975 124.397 121.223 0.331 0.000 2.406 9 L HA 0.702 5.409 4.340 0.279 -0.199 0.270 9 L C -1.866 175.112 176.870 0.180 0.000 0.982 9 L CA -0.853 54.144 54.840 0.262 0.000 0.843 9 L CB 2.296 44.495 42.059 0.233 0.000 1.225 9 L HN 0.715 9.131 8.230 0.310 0.000 0.412 10 S N 3.931 119.713 115.700 0.136 0.000 2.535 10 S HA 0.636 5.160 4.470 0.089 0.000 0.272 10 S C -0.321 174.318 174.600 0.064 0.000 1.149 10 S CA -0.989 57.265 58.200 0.089 0.000 0.888 10 S CB 3.781 67.019 63.200 0.064 0.000 1.110 10 S HN 0.777 9.171 8.310 0.140 0.000 0.463 11 T N 6.499 121.083 114.554 0.050 0.000 2.822 11 T HA -0.358 4.156 4.350 0.043 -0.139 0.288 11 T C 1.644 176.361 174.700 0.029 0.000 0.991 11 T CA 2.764 64.888 62.100 0.039 0.000 1.176 11 T CB -0.520 68.367 68.868 0.033 0.000 0.951 11 T HN -0.017 8.254 8.240 0.051 0.000 0.526 12 G N 7.105 115.923 108.800 0.029 0.000 2.257 12 G HA2 -0.565 3.408 3.960 0.022 0.000 0.267 12 G HA3 -0.565 3.399 3.960 0.006 0.000 0.267 12 G C 0.479 175.386 174.900 0.013 0.000 0.984 12 G CA 0.742 45.853 45.100 0.017 0.000 0.626 12 G HN 0.884 9.195 8.290 0.036 0.000 0.540 13 N N -1.862 116.847 118.700 0.015 0.000 2.661 13 N HA -0.514 4.224 4.740 -0.005 0.000 0.249 13 N C 0.861 176.351 175.510 -0.033 0.000 1.142 13 N CA 1.223 54.271 53.050 -0.003 0.000 0.727 13 N CB -0.443 38.049 38.487 0.009 0.000 1.099 13 N HN 0.062 8.236 8.380 0.026 0.221 0.558 14 S N -1.957 113.722 115.700 -0.035 0.000 2.406 14 S HA -0.206 4.228 4.470 -0.061 0.000 0.228 14 S C -0.164 174.390 174.600 -0.077 0.000 1.020 14 S CA 3.080 61.246 58.200 -0.056 0.000 0.965 14 S CB 0.443 63.613 63.200 -0.050 0.000 0.798 14 S HN -0.393 7.845 8.310 -0.021 0.059 0.488 15 A N -0.851 121.925 122.820 -0.074 0.000 1.808 15 A HA 0.146 4.396 4.320 -0.117 0.000 0.190 15 A C 0.612 178.141 177.584 -0.091 0.000 1.822 15 A CA 1.440 53.422 52.037 -0.092 0.000 1.090 15 A CB 0.346 19.299 19.000 -0.078 0.000 1.004 15 A HN 0.145 8.262 8.150 -0.055 0.000 0.602 16 R N 0.566 121.023 120.500 -0.071 0.000 2.091 16 R HA -0.365 3.936 4.340 -0.065 0.000 0.238 16 R C 2.242 178.409 176.300 -0.222 0.000 1.136 16 R CA 3.985 60.027 56.100 -0.096 0.000 0.959 16 R CB -0.032 30.235 30.300 -0.056 0.000 0.856 16 R HN 0.572 8.817 8.270 -0.041 0.000 0.437 17 S N -1.929 113.628 115.700 -0.238 0.000 2.383 17 S HA -0.341 3.644 4.470 -0.807 0.000 0.227 17 S C 1.844 176.251 174.600 -0.320 0.000 1.026 17 S CA 3.722 61.682 58.200 -0.399 0.000 0.981 17 S CB -0.993 62.104 63.200 -0.170 0.000 0.818 17 S HN 0.270 8.493 8.310 -0.144 0.000 0.472 18 Q N 1.898 121.591 119.800 -0.178 0.000 2.084 18 Q HA -0.284 3.989 4.340 -0.112 0.000 0.202 18 Q C 2.688 178.618 176.000 -0.116 0.000 0.978 18 Q CA 2.765 58.491 55.803 -0.128 0.000 0.844 18 Q CB -0.638 28.036 28.738 -0.108 0.000 0.898 18 Q HN -0.619 7.561 8.270 -0.150 0.000 0.426 19 M N 0.196 119.732 119.600 -0.106 0.000 2.086 19 M HA -0.398 4.069 4.480 -0.021 0.000 0.261 19 M C 1.596 177.922 176.300 0.043 0.000 1.067 19 M CA 3.803 59.096 55.300 -0.013 0.000 1.116 19 M CB 0.133 32.753 32.600 0.033 0.000 1.348 19 M HN 0.201 8.418 8.290 -0.122 0.000 0.407 20 A N -1.910 120.803 122.820 -0.178 0.000 1.930 20 A HA -0.321 4.008 4.320 0.014 0.000 0.217 20 A C 1.604 179.119 177.584 -0.114 0.000 1.175 20 A CA 3.250 55.105 52.037 -0.305 0.000 0.627 20 A CB -0.535 17.810 19.000 -1.091 0.000 0.815 20 A HN 0.492 8.286 8.150 -0.301 0.175 0.443 21 E N -1.975 118.164 120.200 -0.102 0.000 2.208 21 E HA -0.268 4.337 4.350 0.426 0.000 0.193 21 E C 2.413 179.086 176.600 0.122 0.000 0.988 21 E CA 2.502 59.017 56.400 0.193 0.000 0.828 21 E CB -0.483 29.327 29.700 0.183 0.000 0.763 21 E HN 0.404 8.596 8.360 -0.280 0.000 0.478 22 G N 0.130 108.957 108.800 0.045 0.000 2.414 22 G HA2 -0.296 3.657 3.960 -0.013 0.000 0.215 22 G HA3 -0.296 3.618 3.960 -0.077 0.000 0.215 22 G C 0.879 175.800 174.900 0.034 0.000 1.188 22 G CA 1.412 46.507 45.100 -0.009 0.000 0.783 22 G HN -0.599 7.586 8.290 0.005 0.108 0.537 23 W N 1.370 122.679 121.300 0.015 0.000 2.338 23 W HA -0.425 4.276 4.660 0.068 0.000 0.304 23 W C 2.438 179.011 176.519 0.090 0.000 1.212 23 W CA 2.663 60.038 57.345 0.050 0.000 1.264 23 W CB -0.019 29.454 29.460 0.021 0.000 1.142 23 W HN -0.032 8.301 8.180 0.254 0.000 0.512 24 A N -0.537 122.492 122.820 0.348 0.000 1.851 24 A HA -0.473 3.980 4.320 0.221 0.000 0.216 24 A C 1.354 179.043 177.584 0.174 0.000 1.195 24 A CA 3.293 55.478 52.037 0.247 0.000 0.622 24 A CB -0.962 18.204 19.000 0.277 0.000 0.831 24 A HN 0.725 8.969 8.150 0.346 0.114 0.444 25 K N -3.952 116.536 120.400 0.147 0.000 2.442 25 K HA -0.081 4.527 4.320 0.094 -0.232 0.198 25 K C 1.848 178.492 176.600 0.075 0.000 1.042 25 K CA 1.719 58.065 56.287 0.099 0.000 0.958 25 K CB 0.079 32.628 32.500 0.081 0.000 0.766 25 K HN -0.364 7.979 8.250 0.155 0.000 0.474 26 Q N -2.927 116.935 119.800 0.103 0.000 2.451 26 Q HA -0.179 4.149 4.340 -0.019 0.000 0.206 26 Q C 1.139 177.126 176.000 -0.021 0.000 0.947 26 Q CA 2.143 57.974 55.803 0.046 0.000 0.937 26 Q CB -0.241 28.528 28.738 0.051 0.000 1.025 26 Q HN -0.549 7.774 8.270 0.160 0.043 0.511 27 Y N -3.357 116.968 120.300 0.042 0.000 2.441 27 Y HA 0.114 4.678 4.550 0.024 0.000 0.266 27 Y C -0.766 175.093 175.900 -0.068 0.000 1.093 27 Y CA 1.036 59.140 58.100 0.006 0.000 1.246 27 Y CB 3.668 42.138 38.460 0.017 0.000 1.262 27 Y HN -0.311 7.955 8.280 0.237 0.156 0.518 28 L N 1.213 122.442 121.223 0.009 0.000 2.321 28 L HA 0.247 4.452 4.340 -0.225 0.000 0.272 28 L C -0.235 176.700 176.870 0.109 0.000 1.050 28 L CA -1.132 53.614 54.840 -0.157 0.000 0.893 28 L CB -0.798 40.968 42.059 -0.489 0.000 1.272 28 L HN 0.327 8.492 8.230 0.067 0.105 0.435 29 G N 2.254 111.178 108.800 0.207 0.000 2.525 29 G HA2 -0.176 3.848 3.960 0.107 0.000 0.276 29 G HA3 -0.176 3.866 3.960 0.137 0.000 0.276 29 G C -0.224 174.803 174.900 0.213 0.000 1.388 29 G CA -0.346 44.855 45.100 0.168 0.000 1.050 29 G HN 0.036 8.466 8.290 0.233 0.000 0.520 30 D N -0.967 119.509 120.400 0.127 0.000 2.311 30 D HA -0.327 4.376 4.640 0.106 0.000 0.212 30 D C 2.186 178.528 176.300 0.070 0.000 0.972 30 D CA 2.418 56.475 54.000 0.095 0.000 0.887 30 D CB 0.059 40.890 40.800 0.052 0.000 0.915 30 D HN 0.104 8.529 8.370 0.092 0.000 0.497 31 E N -2.669 117.569 120.200 0.063 0.000 2.331 31 E HA -0.244 4.024 4.350 -0.136 0.000 0.199 31 E C -0.122 176.311 176.600 -0.278 0.000 1.008 31 E CA 1.868 58.201 56.400 -0.111 0.000 0.843 31 E CB 0.153 29.787 29.700 -0.111 0.000 0.761 31 E HN 0.056 8.432 8.360 0.119 0.055 0.507 32 W N -4.096 117.203 121.300 -0.001 0.000 2.902 32 W HA 0.250 5.124 4.660 0.004 -0.211 0.346 32 W C -1.487 175.049 176.519 0.028 0.000 1.139 32 W CA -1.137 56.212 57.345 0.006 0.000 1.139 32 W CB 3.520 32.975 29.460 -0.007 0.000 1.439 32 W HN -0.131 8.067 8.180 0.320 0.175 0.558 33 K N -1.544 119.031 120.400 0.291 0.000 2.443 33 K HA 0.360 4.799 4.320 0.198 0.000 0.252 33 K C -2.481 174.250 176.600 0.218 0.000 0.933 33 K CA -1.672 54.738 56.287 0.204 0.000 0.792 33 K CB 3.552 36.123 32.500 0.118 0.000 1.185 33 K HN 0.687 9.065 8.250 0.352 0.084 0.425 34 V N 4.050 124.096 119.914 0.221 0.000 2.531 34 V HA 0.625 4.983 4.120 0.090 -0.184 0.301 34 V C -0.763 175.474 176.094 0.238 0.000 1.034 34 V CA -1.319 61.081 62.300 0.167 0.000 0.865 34 V CB 2.457 34.379 31.823 0.165 0.000 0.995 34 V HN 0.343 8.673 8.190 0.233 0.000 0.424 35 Y N 7.813 128.022 120.300 -0.152 0.000 2.609 35 Y HA 0.301 4.757 4.550 -0.156 0.000 0.342 35 Y C -2.103 173.489 175.900 -0.512 0.000 1.058 35 Y CA -0.812 57.101 58.100 -0.312 0.000 1.055 35 Y CB 5.306 43.538 38.460 -0.382 0.000 1.292 35 Y HN 0.617 8.889 8.280 -0.014 0.000 0.476 36 S N -0.655 114.753 115.700 -0.486 0.000 2.543 36 S HA 0.664 5.238 4.470 -0.130 -0.182 0.271 36 S C -2.005 172.477 174.600 -0.196 0.000 1.148 36 S CA -0.563 57.496 58.200 -0.234 0.000 0.914 36 S CB 2.710 65.884 63.200 -0.043 0.000 1.096 36 S HN 0.130 8.081 8.310 -0.598 0.000 0.471 37 A N 2.063 124.893 122.820 0.017 0.000 2.568 37 A HA 0.915 5.399 4.320 0.069 -0.123 0.291 37 A C -2.303 175.371 177.584 0.151 0.000 1.159 37 A CA -1.235 50.883 52.037 0.136 0.000 0.679 37 A CB 3.639 22.828 19.000 0.314 0.000 1.285 37 A HN 0.336 8.520 8.150 0.088 0.020 0.428 38 G N -3.368 105.509 108.800 0.128 0.000 2.495 38 G HA2 0.453 4.560 3.960 0.116 0.000 0.294 38 G HA3 0.453 4.647 3.960 0.082 -0.185 0.294 38 G C -0.045 174.905 174.900 0.083 0.000 1.397 38 G CA 0.173 45.334 45.100 0.102 0.000 0.790 38 G HN -0.379 7.985 8.290 0.124 0.000 0.486 39 I N 0.338 120.947 120.570 0.065 0.000 2.103 39 I HA -0.430 3.772 4.170 0.053 0.000 0.241 39 I C -1.014 175.134 176.117 0.051 0.000 1.036 39 I CA 3.179 64.511 61.300 0.052 0.000 1.300 39 I CB 0.566 38.590 38.000 0.040 0.000 1.010 39 I HN 0.258 8.814 8.210 0.064 -0.308 0.406 40 E N -3.843 116.387 120.200 0.050 0.000 3.105 40 E HA 0.067 4.451 4.350 0.056 0.000 0.198 40 E C -1.289 175.350 176.600 0.066 0.000 0.976 40 E CA -1.456 54.976 56.400 0.053 0.000 1.219 40 E CB -0.563 29.161 29.700 0.040 0.000 1.081 40 E HN -0.305 8.083 8.360 0.047 0.000 0.464 41 A N 2.564 125.427 122.820 0.072 0.000 2.520 41 A HA -0.194 4.355 4.320 0.053 -0.197 0.235 41 A C -1.226 176.443 177.584 0.141 0.000 1.065 41 A CA 1.131 53.214 52.037 0.076 0.000 0.764 41 A CB 0.961 20.001 19.000 0.068 0.000 1.002 41 A HN -0.451 7.578 8.150 0.071 0.163 0.502 42 H N 0.467 119.529 119.070 -0.013 0.000 6.330 42 H HA -0.198 4.413 4.556 -0.031 -0.073 0.895 42 H C -1.820 173.492 175.328 -0.027 0.000 1.982 42 H CA 0.094 56.130 56.048 -0.021 0.000 1.395 42 H CB -0.710 29.046 29.762 -0.011 0.000 4.717 42 H HN 0.088 8.410 8.280 0.071 0.000 0.695 43 G N 1.789 110.529 108.800 -0.100 0.000 2.377 43 G HA2 -0.053 3.756 3.960 -0.251 0.000 0.297 43 G HA3 -0.053 3.815 3.960 -0.153 0.000 0.297 43 G C -3.925 170.918 174.900 -0.096 0.000 1.547 43 G CA 0.470 45.472 45.100 -0.163 0.000 0.833 43 G HN 0.227 8.519 8.290 0.004 0.000 0.583 44 L N 0.170 121.330 121.223 -0.105 0.000 2.492 44 L HA 0.394 4.781 4.340 -0.092 -0.102 0.258 44 L C -1.840 174.965 176.870 -0.109 0.000 1.028 44 L CA -1.326 53.456 54.840 -0.096 0.000 0.900 44 L CB 1.778 43.787 42.059 -0.083 0.000 1.191 44 L HN -0.034 8.122 8.230 -0.123 0.000 0.459 45 N N 7.516 126.146 118.700 -0.117 0.000 2.468 45 N HA 0.114 4.783 4.740 -0.119 0.000 0.265 45 N C -0.614 174.796 175.510 -0.166 0.000 1.199 45 N CA -1.610 51.359 53.050 -0.134 0.000 0.928 45 N CB 0.832 39.237 38.487 -0.137 0.000 1.059 45 N HN 0.591 8.800 8.380 -0.111 0.105 0.467 46 P HA -0.247 4.079 4.420 -0.157 0.000 0.221 46 P C 0.945 178.082 177.300 -0.272 0.000 1.145 46 P CA 1.829 64.823 63.100 -0.177 0.000 0.795 46 P CB -0.009 31.609 31.700 -0.137 0.000 0.775 47 N N -0.315 118.151 118.700 -0.390 0.000 2.149 47 N HA -0.332 3.897 4.740 -0.851 0.000 0.188 47 N C 1.516 176.645 175.510 -0.635 0.000 1.019 47 N CA 3.526 56.103 53.050 -0.789 0.000 0.857 47 N CB -0.639 37.157 38.487 -1.152 0.000 0.997 47 N HN 0.349 8.879 8.380 -0.314 -0.339 0.426 48 A N 0.090 122.688 122.820 -0.371 0.000 1.929 48 A HA -0.217 3.973 4.320 -0.215 0.000 0.216 48 A C 1.694 179.168 177.584 -0.184 0.000 1.176 48 A CA 2.726 54.624 52.037 -0.232 0.000 0.628 48 A CB -0.247 18.656 19.000 -0.163 0.000 0.816 48 A HN -0.395 7.458 8.150 -0.315 0.108 0.444 49 V N -0.137 119.666 119.914 -0.185 0.000 2.255 49 V HA -0.645 3.398 4.120 -0.129 0.000 0.247 49 V C 1.693 177.696 176.094 -0.152 0.000 1.051 49 V CA 5.190 67.401 62.300 -0.149 0.000 1.018 49 V CB -0.560 31.183 31.823 -0.134 0.000 0.641 49 V HN -0.704 7.288 8.190 -0.202 0.077 0.445 50 K N -0.549 119.734 120.400 -0.194 0.000 2.032 50 K HA -0.458 3.773 4.320 -0.149 0.000 0.209 50 K C 1.965 178.498 176.600 -0.111 0.000 1.048 50 K CA 3.518 59.696 56.287 -0.181 0.000 0.927 50 K CB -0.078 32.270 32.500 -0.254 0.000 0.712 50 K HN 0.130 8.237 8.250 -0.238 0.000 0.441 51 A N -1.067 121.689 122.820 -0.107 0.000 1.940 51 A HA -0.201 4.387 4.320 0.143 -0.182 0.219 51 A C 2.248 179.840 177.584 0.015 0.000 1.176 51 A CA 2.725 54.783 52.037 0.034 0.000 0.631 51 A CB -0.447 18.582 19.000 0.048 0.000 0.814 51 A HN 0.033 7.883 8.150 -0.220 0.168 0.446 52 M N -4.235 115.318 119.600 -0.079 0.000 2.288 52 M HA -0.188 4.140 4.480 -0.255 0.000 0.266 52 M C 2.312 178.527 176.300 -0.143 0.000 1.072 52 M CA 0.462 55.661 55.300 -0.168 0.000 1.132 52 M CB -0.976 31.513 32.600 -0.186 0.000 1.386 52 M HN -0.264 7.968 8.290 -0.097 0.000 0.432 53 K N -0.111 120.233 120.400 -0.094 0.000 2.209 53 K HA -0.203 4.070 4.320 -0.077 0.000 0.204 53 K C 3.354 179.942 176.600 -0.020 0.000 1.048 53 K CA 2.484 58.732 56.287 -0.065 0.000 0.940 53 K CB -0.936 31.525 32.500 -0.064 0.000 0.729 53 K HN 0.268 8.384 8.250 -0.095 0.077 0.451 54 E N -2.287 117.929 120.200 0.027 0.000 2.209 54 E HA -0.264 4.173 4.350 0.145 0.000 0.196 54 E C 1.087 177.720 176.600 0.056 0.000 0.993 54 E CA 2.351 58.817 56.400 0.111 0.000 0.819 54 E CB 0.145 29.980 29.700 0.224 0.000 0.745 54 E HN -0.149 8.125 8.360 0.021 0.099 0.477 55 V N -8.828 111.057 119.914 -0.048 0.000 3.159 55 V HA 0.253 4.349 4.120 -0.039 0.000 0.333 55 V C 0.029 176.031 176.094 -0.152 0.000 1.424 55 V CA -1.203 61.023 62.300 -0.123 0.000 1.125 55 V CB 0.226 31.867 31.823 -0.304 0.000 1.075 55 V HN -0.593 7.384 8.190 -0.091 0.159 0.482 56 G N 0.154 108.891 108.800 -0.105 0.000 2.221 56 G HA2 -0.431 3.489 3.960 -0.066 0.000 0.265 56 G HA3 -0.431 3.487 3.960 -0.069 0.000 0.265 56 G C -0.770 174.058 174.900 -0.121 0.000 1.041 56 G CA 0.871 45.918 45.100 -0.088 0.000 0.807 56 G HN -0.409 7.654 8.290 -0.074 0.183 0.502 57 I N -0.530 119.942 120.570 -0.164 0.000 2.474 57 I HA 0.048 4.138 4.170 -0.132 0.000 0.294 57 I C -1.484 174.554 176.117 -0.132 0.000 1.005 57 I CA -1.025 60.174 61.300 -0.167 0.000 1.113 57 I CB 1.934 39.778 38.000 -0.261 0.000 1.289 57 I HN -0.284 7.716 8.210 -0.177 0.104 0.436 58 D N 5.307 125.647 120.400 -0.099 0.000 2.177 58 D HA 0.109 4.697 4.640 -0.085 0.000 0.247 58 D C -0.566 175.687 176.300 -0.079 0.000 1.063 58 D CA -0.213 53.738 54.000 -0.082 0.000 0.867 58 D CB 1.462 42.225 40.800 -0.062 0.000 1.168 58 D HN 0.175 8.491 8.370 -0.090 0.000 0.445 59 I N -2.481 118.041 120.570 -0.080 0.000 4.160 59 I HA 0.462 4.595 4.170 -0.062 0.000 0.325 59 I C 0.296 176.373 176.117 -0.067 0.000 1.455 59 I CA -0.373 60.883 61.300 -0.073 0.000 1.142 59 I CB 1.106 39.056 38.000 -0.084 0.000 1.262 59 I HN 0.143 8.302 8.210 -0.084 0.000 0.483 60 S N 3.755 119.417 115.700 -0.064 0.000 2.442 60 S HA -0.325 4.104 4.470 -0.068 0.000 0.236 60 S C 1.218 175.789 174.600 -0.048 0.000 1.007 60 S CA 3.152 61.316 58.200 -0.060 0.000 0.965 60 S CB -0.481 62.686 63.200 -0.056 0.000 0.773 60 S HN -0.044 8.399 8.310 -0.064 -0.172 0.504 61 N N -0.350 118.325 118.700 -0.041 0.000 2.457 61 N HA -0.035 4.688 4.740 -0.027 0.000 0.180 61 N C -0.345 175.145 175.510 -0.032 0.000 1.050 61 N CA 0.758 53.789 53.050 -0.031 0.000 0.906 61 N CB 0.695 39.167 38.487 -0.026 0.000 0.968 61 N HN -0.237 8.078 8.380 -0.043 0.039 0.445 62 Q N -0.926 118.849 119.800 -0.042 0.000 2.535 62 Q HA -0.089 4.224 4.340 -0.045 0.000 0.228 62 Q C -0.446 175.530 176.000 -0.040 0.000 1.062 62 Q CA 1.106 56.881 55.803 -0.047 0.000 0.967 62 Q CB 0.725 29.427 28.738 -0.059 0.000 1.273 62 Q HN -0.234 7.841 8.270 -0.048 0.167 0.554 63 T N -4.050 110.475 114.554 -0.048 0.000 2.716 63 T HA 0.415 4.775 4.350 0.017 0.000 0.286 63 T C -1.865 172.809 174.700 -0.044 0.000 1.052 63 T CA -2.071 60.018 62.100 -0.018 0.000 1.024 63 T CB 2.621 71.480 68.868 -0.016 0.000 1.349 63 T HN 0.069 8.266 8.240 -0.072 0.000 0.525 64 S N -2.107 113.596 115.700 0.005 0.000 2.643 64 S HA 0.254 4.650 4.470 -0.124 0.000 0.270 64 S C -2.493 172.116 174.600 0.014 0.000 1.166 64 S CA -0.696 57.485 58.200 -0.031 0.000 0.815 64 S CB 2.645 65.835 63.200 -0.016 0.000 1.139 64 S HN 0.104 8.468 8.310 0.089 0.000 0.472 65 D N -1.275 119.126 120.400 0.002 0.000 2.583 65 D HA 0.508 5.223 4.640 0.017 -0.064 0.248 65 D C -1.399 174.943 176.300 0.070 0.000 1.209 65 D CA -1.256 52.758 54.000 0.023 0.000 0.848 65 D CB 3.420 44.225 40.800 0.009 0.000 1.431 65 D HN -0.152 8.210 8.370 -0.014 0.000 0.436 66 I N -5.569 115.046 120.570 0.075 0.000 3.112 66 I HA 0.325 4.734 4.170 0.094 -0.183 0.284 66 I C 0.809 177.005 176.117 0.133 0.000 1.227 66 I CA -0.547 60.808 61.300 0.092 0.000 1.369 66 I CB 0.774 38.816 38.000 0.070 0.000 1.376 66 I HN -0.142 8.099 8.210 0.052 0.000 0.608 67 I N -2.639 118.014 120.570 0.138 0.000 2.906 67 I HA -0.250 4.082 4.170 0.269 0.000 0.301 67 I C -1.033 175.167 176.117 0.139 0.000 1.221 67 I CA 1.009 62.409 61.300 0.167 0.000 1.435 67 I CB -0.295 37.772 38.000 0.110 0.000 1.345 67 I HN 0.079 8.357 8.210 0.112 0.000 0.558 68 D N 8.200 128.707 120.400 0.178 0.000 2.358 68 D HA 0.345 5.036 4.640 0.086 0.000 0.253 68 D C 0.182 176.508 176.300 0.043 0.000 1.288 68 D CA -1.012 53.068 54.000 0.133 0.000 0.950 68 D CB 1.499 42.421 40.800 0.204 0.000 1.197 68 D HN -0.405 8.131 8.370 0.277 0.000 0.550 69 S N 6.281 121.972 115.700 -0.014 0.000 2.420 69 S HA -0.405 3.989 4.470 -0.125 0.000 0.237 69 S C 1.599 176.173 174.600 -0.044 0.000 1.023 69 S CA 3.073 61.236 58.200 -0.062 0.000 0.991 69 S CB 0.027 63.202 63.200 -0.041 0.000 0.792 69 S HN 0.598 8.910 8.310 0.004 0.000 0.488 70 D N 1.198 121.595 120.400 -0.005 0.000 2.263 70 D HA -0.178 4.460 4.640 -0.004 0.000 0.208 70 D C 0.756 177.043 176.300 -0.022 0.000 0.971 70 D CA 2.778 56.776 54.000 -0.003 0.000 0.867 70 D CB 0.228 41.037 40.800 0.014 0.000 0.929 70 D HN -0.326 8.303 8.370 0.017 -0.248 0.492 71 I N -3.138 117.420 120.570 -0.021 0.000 3.565 71 I HA -0.018 4.107 4.170 -0.075 0.000 0.287 71 I C 0.949 177.007 176.117 -0.099 0.000 1.193 71 I CA 1.039 62.316 61.300 -0.039 0.000 1.402 71 I CB 1.189 39.148 38.000 -0.068 0.000 1.284 71 I HN -0.463 7.606 8.210 0.007 0.145 0.454 72 L N 0.426 121.429 121.223 -0.368 0.000 2.017 72 L HA -0.407 3.266 4.340 -1.113 0.000 0.208 72 L C 1.695 178.379 176.870 -0.310 0.000 1.073 72 L CA 3.864 58.232 54.840 -0.787 0.000 0.745 72 L CB 0.213 41.646 42.059 -1.044 0.000 0.894 72 L HN 0.337 8.409 8.230 -0.264 0.000 0.432 73 N N -2.993 115.606 118.700 -0.167 0.000 2.453 73 N HA -0.248 4.465 4.740 -0.046 0.000 0.183 73 N C 0.748 176.272 175.510 0.023 0.000 1.041 73 N CA 2.342 55.370 53.050 -0.037 0.000 0.900 73 N CB -0.214 38.283 38.487 0.017 0.000 0.961 73 N HN -0.117 8.053 8.380 -0.163 0.112 0.443 74 N N -1.814 116.874 118.700 -0.020 0.000 2.463 74 N HA -0.040 4.699 4.740 -0.001 0.000 0.181 74 N C -0.605 174.906 175.510 0.002 0.000 1.078 74 N CA 0.829 53.873 53.050 -0.010 0.000 0.902 74 N CB 0.653 39.123 38.487 -0.028 0.000 0.970 74 N HN -0.654 7.515 8.380 -0.060 0.175 0.451 75 A N -1.274 121.550 122.820 0.007 0.000 2.366 75 A HA -0.180 4.294 4.320 0.080 -0.106 0.250 75 A C -0.805 176.816 177.584 0.062 0.000 1.099 75 A CA 0.355 52.427 52.037 0.058 0.000 0.794 75 A CB 1.053 20.105 19.000 0.086 0.000 1.056 75 A HN -0.539 7.409 8.150 -0.038 0.179 0.499 76 D N -1.938 118.523 120.400 0.101 0.000 2.301 76 D HA 0.064 4.753 4.640 0.082 0.000 0.206 76 D C -0.622 175.747 176.300 0.115 0.000 0.979 76 D CA 1.736 55.803 54.000 0.112 0.000 0.874 76 D CB 2.405 43.298 40.800 0.155 0.000 0.968 76 D HN 0.137 8.589 8.370 0.136 0.000 0.510 77 L N -2.237 119.053 121.223 0.111 0.000 2.505 77 L HA 0.540 5.075 4.340 0.071 -0.152 0.266 77 L C -2.835 174.046 176.870 0.019 0.000 0.954 77 L CA -0.539 54.342 54.840 0.068 0.000 0.852 77 L CB 3.228 45.335 42.059 0.080 0.000 1.282 77 L HN -0.860 7.445 8.230 0.124 0.000 0.403 78 V N 7.344 127.269 119.914 0.019 0.000 2.357 78 V HA 0.298 4.613 4.120 0.050 -0.165 0.284 78 V C -1.223 174.887 176.094 0.025 0.000 1.018 78 V CA -1.118 61.201 62.300 0.032 0.000 0.841 78 V CB 1.279 33.129 31.823 0.045 0.000 0.991 78 V HN 0.922 9.133 8.190 0.036 0.000 0.437 79 V N 10.129 129.998 119.914 -0.074 0.000 2.405 79 V HA 0.176 4.502 4.120 0.105 -0.144 0.264 79 V C -0.194 176.003 176.094 0.170 0.000 1.048 79 V CA -0.460 61.817 62.300 -0.038 0.000 0.966 79 V CB -0.300 31.325 31.823 -0.330 0.000 1.015 79 V HN 1.068 9.173 8.190 -0.142 0.000 0.477 80 T N 10.692 125.389 114.554 0.238 0.000 2.817 80 T HA -0.043 4.585 4.350 0.194 -0.162 0.295 80 T C -0.678 174.175 174.700 0.256 0.000 0.958 80 T CA 2.522 64.758 62.100 0.227 0.000 1.157 80 T CB 0.289 69.288 68.868 0.219 0.000 0.898 80 T HN 0.728 9.144 8.240 0.293 0.000 0.536 81 L N 6.286 127.629 121.223 0.200 0.000 3.141 81 L HA 0.308 4.847 4.340 0.203 -0.077 0.267 81 L C -2.425 174.509 176.870 0.107 0.000 1.281 81 L CA -0.847 54.091 54.840 0.163 0.000 1.037 81 L CB 0.729 42.862 42.059 0.123 0.000 1.407 81 L HN 0.472 8.810 8.230 0.180 0.000 0.566 82 S N -1.460 114.297 115.700 0.095 0.000 2.651 82 S HA 0.456 4.962 4.470 0.060 0.000 0.279 82 S C -0.390 174.196 174.600 -0.024 0.000 1.148 82 S CA -1.368 56.861 58.200 0.048 0.000 0.837 82 S CB 2.842 66.066 63.200 0.039 0.000 1.138 82 S HN -0.574 7.735 8.310 0.113 0.069 0.478 83 G N 0.571 109.326 108.800 -0.075 0.000 4.804 83 G HA2 0.110 3.874 3.960 -0.325 0.000 0.310 83 G HA3 0.110 3.889 3.960 -0.300 0.000 0.310 83 G C -1.600 173.228 174.900 -0.120 0.000 1.389 83 G CA -0.123 44.845 45.100 -0.221 0.000 1.106 83 G HN 0.139 8.420 8.290 -0.015 0.000 0.595 84 D N -1.247 119.113 120.400 -0.065 0.000 2.596 84 D HA 0.122 4.745 4.640 -0.028 0.000 0.234 84 D C -1.001 175.289 176.300 -0.016 0.000 1.181 84 D CA -0.878 53.107 54.000 -0.025 0.000 0.856 84 D CB 2.875 43.678 40.800 0.006 0.000 1.498 84 D HN -0.907 7.383 8.370 -0.058 0.045 0.446 85 A N -0.463 122.353 122.820 -0.007 0.000 2.469 85 A HA 0.370 4.691 4.320 0.001 0.000 0.245 85 A C 0.374 177.964 177.584 0.009 0.000 1.221 85 A CA 0.084 52.121 52.037 -0.001 0.000 0.946 85 A CB 0.817 19.813 19.000 -0.007 0.000 1.049 85 A HN 0.366 8.514 8.150 -0.005 0.000 0.529 86 A N -0.657 122.170 122.820 0.012 0.000 2.168 86 A HA -0.187 4.141 4.320 0.013 0.000 0.215 86 A C 0.824 178.422 177.584 0.022 0.000 1.152 86 A CA 1.539 53.585 52.037 0.016 0.000 0.716 86 A CB -0.266 18.743 19.000 0.016 0.000 0.794 86 A HN -0.441 8.161 8.150 0.012 -0.445 0.465 87 D N -2.741 117.676 120.400 0.027 0.000 2.348 87 D HA -0.125 4.539 4.640 0.040 0.000 0.248 87 D C -0.510 175.813 176.300 0.038 0.000 1.142 87 D CA -0.152 53.871 54.000 0.038 0.000 0.904 87 D CB -0.987 39.842 40.800 0.048 0.000 0.901 87 D HN 0.062 8.391 8.370 0.024 0.055 0.523 88 K N -3.846 116.571 120.400 0.028 0.000 3.230 88 K HA -0.409 3.923 4.320 0.020 0.000 0.285 88 K C -0.714 175.899 176.600 0.022 0.000 1.196 88 K CA 0.832 57.134 56.287 0.025 0.000 0.838 88 K CB -1.597 30.920 32.500 0.028 0.000 1.262 88 K HN -0.346 7.792 8.250 0.024 0.127 0.492 89 C N -3.422 115.892 119.300 0.022 0.000 3.592 89 C HA -0.201 4.273 4.460 0.022 0.000 0.281 89 C C -1.320 173.682 174.990 0.020 0.000 1.400 89 C CA -1.169 57.861 59.018 0.020 0.000 2.104 89 C CB -3.584 24.164 27.740 0.012 0.000 1.369 89 C HN 0.118 8.324 8.230 0.022 0.037 0.597 90 P HA -0.070 4.357 4.420 0.012 0.000 0.268 90 P C 0.520 177.826 177.300 0.011 0.000 1.208 90 P CA 0.291 63.403 63.100 0.020 0.000 0.777 90 P CB 0.742 32.461 31.700 0.031 0.000 0.875 91 M N -1.042 118.555 119.600 -0.005 0.000 2.313 91 M HA 0.180 4.658 4.480 -0.003 0.000 0.273 91 M C -0.751 175.533 176.300 -0.027 0.000 1.049 91 M CA -0.903 54.389 55.300 -0.012 0.000 1.004 91 M CB -0.479 32.111 32.600 -0.016 0.000 1.461 91 M HN -0.045 8.238 8.290 -0.012 0.000 0.514 92 T N -1.496 113.036 114.554 -0.036 0.000 2.348 92 T HA -0.243 4.065 4.350 -0.071 0.000 0.523 92 T C -1.895 172.764 174.700 -0.069 0.000 0.831 92 T CA -0.481 61.589 62.100 -0.051 0.000 2.766 92 T CB -1.246 67.608 68.868 -0.024 0.000 1.696 92 T HN -0.212 8.011 8.240 -0.028 0.000 0.448 93 P HA 0.136 4.475 4.420 -0.135 0.000 0.268 93 P C -0.607 176.616 177.300 -0.128 0.000 1.208 93 P CA -1.205 61.794 63.100 -0.168 0.000 0.777 93 P CB -0.096 31.425 31.700 -0.299 0.000 0.875 94 P HA 0.010 4.433 4.420 0.006 0.000 0.239 94 P C -0.100 177.269 177.300 0.114 0.000 1.184 94 P CA 1.159 64.263 63.100 0.006 0.000 0.760 94 P CB -0.368 31.342 31.700 0.016 0.000 0.884 95 H N -2.159 116.901 119.070 -0.017 0.000 2.518 95 H HA -0.068 4.481 4.556 -0.012 0.000 0.289 95 H C -0.540 174.780 175.328 -0.013 0.000 1.051 95 H CA 0.811 56.849 56.048 -0.017 0.000 1.280 95 H CB 0.401 30.148 29.762 -0.026 0.000 1.380 95 H HN -0.172 7.979 8.280 -0.065 0.090 0.566 96 V N -4.478 115.494 119.914 0.097 0.000 2.789 96 V HA 0.074 4.233 4.120 0.065 0.000 0.311 96 V C -1.819 174.300 176.094 0.042 0.000 1.073 96 V CA -1.471 60.862 62.300 0.056 0.000 0.921 96 V CB 2.554 34.388 31.823 0.019 0.000 1.009 96 V HN -0.547 7.628 8.190 0.066 0.055 0.426 97 K N 4.078 124.509 120.400 0.051 0.000 2.202 97 K HA 0.049 4.389 4.320 0.034 0.000 0.264 97 K C -1.630 174.995 176.600 0.040 0.000 1.010 97 K CA 0.037 56.352 56.287 0.046 0.000 0.940 97 K CB 1.558 34.098 32.500 0.067 0.000 0.983 97 K HN 0.412 8.700 8.250 0.064 0.000 0.475 98 R N 2.475 122.991 120.500 0.026 0.000 2.725 98 R HA 0.842 5.416 4.340 0.058 -0.200 0.277 98 R C -1.201 175.100 176.300 0.001 0.000 0.987 98 R CA -1.450 54.667 56.100 0.028 0.000 0.901 98 R CB 3.291 33.594 30.300 0.006 0.000 1.207 98 R HN 0.204 8.480 8.270 0.011 0.000 0.463 99 E N 2.761 122.994 120.200 0.055 0.000 2.412 99 E HA 0.266 4.419 4.350 -0.327 0.000 0.279 99 E C -2.335 174.303 176.600 0.064 0.000 0.984 99 E CA -1.703 54.630 56.400 -0.113 0.000 0.788 99 E CB 4.270 33.855 29.700 -0.191 0.000 1.277 99 E HN 0.348 8.802 8.360 0.157 0.000 0.455 100 H N 0.137 119.275 119.070 0.113 0.000 2.489 100 H HA 0.487 5.391 4.556 0.296 -0.170 0.322 100 H C -0.807 174.643 175.328 0.204 0.000 1.091 100 H CA -1.128 55.033 56.048 0.187 0.000 1.291 100 H CB 0.553 30.342 29.762 0.046 0.000 1.436 100 H HN 0.465 8.221 8.280 -0.873 0.000 0.480 101 W N 2.741 124.163 121.300 0.204 0.000 2.942 101 W HA 0.243 5.014 4.660 0.184 0.000 0.260 101 W C 0.107 176.735 176.519 0.183 0.000 1.101 101 W CA 0.081 57.525 57.345 0.165 0.000 1.436 101 W CB 1.407 30.915 29.460 0.080 0.000 0.883 101 W HN 0.538 9.103 8.180 0.642 0.000 0.646 102 G N -1.786 107.242 108.800 0.380 0.000 2.572 102 G HA2 0.013 4.120 3.960 0.244 0.000 0.261 102 G HA3 0.013 3.974 3.960 0.186 0.111 0.261 102 G C -1.674 173.388 174.900 0.270 0.000 1.197 102 G CA -0.582 44.675 45.100 0.261 0.000 0.870 102 G HN -0.653 7.866 8.290 0.381 0.000 0.548 103 F N -1.765 118.213 119.950 0.046 0.000 3.087 103 F HA 0.184 4.705 4.527 -0.009 0.000 0.371 103 F C -1.217 174.588 175.800 0.009 0.000 1.144 103 F CA 0.181 58.185 58.000 0.007 0.000 1.030 103 F CB 1.656 40.648 39.000 -0.014 0.000 1.366 103 F HN 0.155 8.611 8.300 0.259 0.000 0.522 104 D N -1.423 119.078 120.400 0.168 0.000 2.665 104 D HA 0.059 4.778 4.640 0.132 0.000 0.287 104 D C -2.435 173.952 176.300 0.146 0.000 1.266 104 D CA -0.078 54.007 54.000 0.141 0.000 0.830 104 D CB 2.609 43.469 40.800 0.101 0.000 1.356 104 D HN -0.510 7.956 8.370 0.160 0.000 0.437 105 D N -0.075 120.444 120.400 0.199 0.000 2.575 105 D HA 0.324 5.056 4.640 0.154 0.000 0.250 105 D C -1.142 175.340 176.300 0.303 0.000 1.279 105 D CA -3.114 51.001 54.000 0.191 0.000 0.925 105 D CB 1.889 42.764 40.800 0.125 0.000 1.261 105 D HN -0.026 8.498 8.370 0.257 0.000 0.567 106 P HA -0.049 4.793 4.420 0.703 0.000 0.226 106 P C 0.275 177.746 177.300 0.284 0.000 1.153 106 P CA 1.159 64.528 63.100 0.449 0.000 0.777 106 P CB 0.429 32.407 31.700 0.463 0.000 0.794 107 A N -1.199 121.710 122.820 0.148 0.000 2.216 107 A HA -0.124 4.239 4.320 0.072 0.000 0.214 107 A C 0.672 178.274 177.584 0.029 0.000 1.160 107 A CA 1.603 53.682 52.037 0.069 0.000 0.725 107 A CB -0.517 18.499 19.000 0.026 0.000 0.784 107 A HN -0.102 8.444 8.150 0.134 -0.315 0.472 108 R N -4.476 116.035 120.500 0.020 0.000 2.577 108 R HA 0.225 4.531 4.340 -0.056 0.000 0.344 108 R C -0.466 175.660 176.300 -0.291 0.000 1.037 108 R CA -2.411 53.658 56.100 -0.052 0.000 1.102 108 R CB -0.796 29.525 30.300 0.035 0.000 1.313 108 R HN -0.428 7.716 8.270 0.099 0.185 0.561 109 A N 0.041 122.532 122.820 -0.548 0.000 2.536 109 A HA -0.182 2.377 4.320 -2.935 0.000 0.234 109 A C -0.020 177.172 177.584 -0.652 0.000 1.076 109 A CA 0.525 51.813 52.037 -1.249 0.000 0.769 109 A CB 0.803 19.345 19.000 -0.763 0.000 1.020 109 A HN -0.719 7.210 8.150 -0.253 0.070 0.508 110 Q N 1.505 120.941 119.800 -0.607 0.000 2.234 110 Q HA -0.314 3.911 4.340 -0.192 0.000 0.206 110 Q C 1.193 177.097 176.000 -0.159 0.000 0.980 110 Q CA 1.697 57.353 55.803 -0.245 0.000 0.869 110 Q CB 0.108 28.773 28.738 -0.121 0.000 0.912 110 Q HN 0.260 7.987 8.270 -0.905 0.000 0.436 111 G N -4.253 104.448 108.800 -0.165 0.000 2.211 111 G HA2 -0.259 3.648 3.960 -0.088 0.000 0.201 111 G HA3 -0.259 3.657 3.960 -0.074 0.000 0.201 111 G C -1.020 173.847 174.900 -0.055 0.000 0.997 111 G CA -0.107 44.937 45.100 -0.093 0.000 0.652 111 G HN -0.100 8.028 8.290 -0.234 0.022 0.500 112 T N -1.855 112.669 114.554 -0.051 0.000 2.856 112 T HA 0.084 4.426 4.350 -0.014 0.000 0.306 112 T C 0.660 175.347 174.700 -0.021 0.000 1.062 112 T CA -0.993 61.092 62.100 -0.024 0.000 1.083 112 T CB 0.711 69.571 68.868 -0.013 0.000 0.984 112 T HN -0.656 7.544 8.240 -0.067 0.000 0.542 113 E N 2.694 122.898 120.200 0.006 0.000 2.118 113 E HA -0.464 3.897 4.350 0.018 0.000 0.195 113 E C 2.158 178.786 176.600 0.046 0.000 0.992 113 E CA 3.903 60.321 56.400 0.031 0.000 0.804 113 E CB -0.411 29.326 29.700 0.061 0.000 0.741 113 E HN 0.554 8.921 8.360 0.012 0.000 0.458 114 E N -1.382 118.841 120.200 0.039 0.000 2.072 114 E HA -0.258 4.134 4.350 0.070 0.000 0.190 114 E C 2.426 179.037 176.600 0.020 0.000 0.982 114 E CA 2.664 59.086 56.400 0.037 0.000 0.803 114 E CB -0.641 29.068 29.700 0.015 0.000 0.755 114 E HN 0.380 8.747 8.360 0.027 0.010 0.453 115 E N -0.107 120.097 120.200 0.007 0.000 2.107 115 E HA -0.196 4.236 4.350 0.137 0.000 0.191 115 E C 2.390 178.968 176.600 -0.038 0.000 0.982 115 E CA 2.221 58.650 56.400 0.048 0.000 0.809 115 E CB -0.343 29.367 29.700 0.016 0.000 0.756 115 E HN -0.608 7.750 8.360 -0.004 0.000 0.459 116 K N 0.896 121.177 120.400 -0.198 0.000 1.991 116 K HA -0.295 3.782 4.320 -0.404 0.000 0.212 116 K C 2.071 178.004 176.600 -1.110 0.000 1.049 116 K CA 3.918 59.898 56.287 -0.510 0.000 0.932 116 K CB -0.059 32.257 32.500 -0.308 0.000 0.717 116 K HN 0.211 8.382 8.250 -0.131 0.000 0.441 117 W N -0.393 120.373 121.300 -0.890 0.000 2.358 117 W HA -0.333 3.599 4.660 -1.213 0.000 0.303 117 W C 1.695 178.003 176.519 -0.351 0.000 1.208 117 W CA 1.931 58.848 57.345 -0.714 0.000 1.274 117 W CB -0.422 28.890 29.460 -0.247 0.000 1.138 117 W HN -0.223 7.831 8.180 -0.210 0.000 0.515 118 A N -0.825 122.019 122.820 0.040 0.000 1.908 118 A HA -0.405 3.923 4.320 0.015 0.000 0.218 118 A C 2.005 179.664 177.584 0.125 0.000 1.181 118 A CA 3.374 55.447 52.037 0.060 0.000 0.627 118 A CB -0.851 18.184 19.000 0.059 0.000 0.818 118 A HN 0.372 8.537 8.150 0.024 0.000 0.445 119 F N -1.020 118.899 119.950 -0.051 0.000 2.102 119 F HA -0.382 4.183 4.527 0.063 0.000 0.298 119 F C 2.255 178.174 175.800 0.199 0.000 1.105 119 F CA 3.831 61.864 58.000 0.054 0.000 1.239 119 F CB -0.178 38.859 39.000 0.062 0.000 0.991 119 F HN 0.010 8.507 8.300 0.329 0.000 0.474 120 F N -2.183 117.960 119.950 0.322 0.000 2.069 120 F HA -0.468 4.175 4.527 0.193 0.000 0.298 120 F C 2.358 178.292 175.800 0.223 0.000 1.113 120 F CA 1.128 59.268 58.000 0.232 0.000 1.214 120 F CB -1.748 37.365 39.000 0.189 0.000 0.978 120 F HN 0.220 8.537 8.300 0.028 0.000 0.474 121 Q N 0.278 120.332 119.800 0.424 0.000 2.084 121 Q HA -0.378 4.183 4.340 0.368 0.000 0.202 121 Q C 2.441 178.547 176.000 0.177 0.000 0.978 121 Q CA 3.213 59.204 55.803 0.312 0.000 0.844 121 Q CB 0.030 28.915 28.738 0.245 0.000 0.898 121 Q HN 0.480 9.006 8.270 0.426 0.000 0.426 122 R N -0.532 120.030 120.500 0.103 0.000 2.073 122 R HA -0.316 4.030 4.340 0.010 0.000 0.234 122 R C 2.534 178.853 176.300 0.032 0.000 1.134 122 R CA 3.579 59.692 56.100 0.021 0.000 0.952 122 R CB -0.066 30.193 30.300 -0.068 0.000 0.850 122 R HN -0.106 8.228 8.270 0.107 0.000 0.433 123 V N 0.231 120.190 119.914 0.076 0.000 2.427 123 V HA -0.447 3.692 4.120 0.032 0.000 0.248 123 V C 1.614 177.750 176.094 0.069 0.000 1.051 123 V CA 4.395 66.739 62.300 0.073 0.000 1.048 123 V CB -0.491 31.406 31.823 0.122 0.000 0.666 123 V HN -0.357 7.903 8.190 0.116 0.000 0.456 124 R N 0.918 121.510 120.500 0.154 0.000 2.073 124 R HA -0.304 4.185 4.340 0.248 0.000 0.234 124 R C 2.118 178.463 176.300 0.076 0.000 1.134 124 R CA 3.269 59.508 56.100 0.232 0.000 0.952 124 R CB -0.704 29.816 30.300 0.367 0.000 0.850 124 R HN 0.461 8.747 8.270 0.208 0.109 0.433 125 D N -1.562 118.871 120.400 0.056 0.000 2.117 125 D HA -0.262 4.354 4.640 -0.040 0.000 0.197 125 D C 1.932 178.117 176.300 -0.192 0.000 0.987 125 D CA 3.772 57.743 54.000 -0.048 0.000 0.829 125 D CB 0.043 40.847 40.800 0.007 0.000 0.961 125 D HN -0.074 8.359 8.370 0.105 0.000 0.460 126 E N 0.370 120.491 120.200 -0.131 0.000 2.031 126 E HA -0.328 3.951 4.350 -0.119 0.000 0.193 126 E C 2.275 178.754 176.600 -0.202 0.000 0.994 126 E CA 2.860 59.184 56.400 -0.126 0.000 0.800 126 E CB -0.279 29.389 29.700 -0.054 0.000 0.752 126 E HN -0.393 7.928 8.360 -0.065 0.000 0.447 127 I N -0.913 119.510 120.570 -0.246 0.000 2.208 127 I HA -0.515 3.555 4.170 -0.166 0.000 0.245 127 I C 1.973 177.673 176.117 -0.694 0.000 1.097 127 I CA 3.822 64.928 61.300 -0.323 0.000 1.363 127 I CB -0.298 37.564 38.000 -0.230 0.000 1.051 127 I HN 0.481 8.479 8.210 -0.173 0.109 0.413 128 G N -1.363 106.606 108.800 -1.386 0.000 2.421 128 G HA2 -0.466 2.010 3.960 -2.473 0.000 0.216 128 G HA3 -0.466 1.360 3.960 -3.556 0.000 0.216 128 G C 0.787 175.110 174.900 -0.962 0.000 1.171 128 G CA 2.325 46.044 45.100 -2.303 0.000 0.775 128 G HN 0.194 7.782 8.290 -1.170 0.000 0.543 129 N N 1.589 119.933 118.700 -0.593 0.000 2.104 129 N HA -0.287 4.284 4.740 -0.282 0.000 0.190 129 N C 2.202 177.605 175.510 -0.178 0.000 1.024 129 N CA 3.065 55.936 53.050 -0.299 0.000 0.853 129 N CB 0.048 38.422 38.487 -0.189 0.000 1.008 129 N HN -0.227 7.801 8.380 -0.587 0.000 0.424 130 R N -0.419 120.011 120.500 -0.116 0.000 2.073 130 R HA -0.274 4.179 4.340 0.189 0.000 0.234 130 R C 2.446 178.804 176.300 0.096 0.000 1.134 130 R CA 2.507 58.671 56.100 0.106 0.000 0.952 130 R CB -0.556 29.879 30.300 0.224 0.000 0.850 130 R HN 0.228 8.385 8.270 -0.188 0.000 0.433 131 L N -0.564 120.625 121.223 -0.057 0.000 2.093 131 L HA -0.200 4.183 4.340 0.071 0.000 0.208 131 L C 1.968 178.809 176.870 -0.047 0.000 1.085 131 L CA 2.593 57.436 54.840 0.004 0.000 0.755 131 L CB -1.114 40.979 42.059 0.057 0.000 0.904 131 L HN 0.391 8.516 8.230 -0.175 0.000 0.435 132 K N 0.247 120.526 120.400 -0.202 0.000 2.026 132 K HA -0.461 3.476 4.320 -0.637 0.000 0.208 132 K C 2.339 178.818 176.600 -0.202 0.000 1.048 132 K CA 3.869 59.903 56.287 -0.422 0.000 0.929 132 K CB -0.050 32.116 32.500 -0.557 0.000 0.713 132 K HN 0.094 8.200 8.250 -0.240 0.000 0.439 133 E N -0.757 119.413 120.200 -0.050 0.000 2.077 133 E HA -0.375 3.985 4.350 0.015 0.000 0.193 133 E C 2.086 178.794 176.600 0.179 0.000 0.989 133 E CA 3.143 59.581 56.400 0.064 0.000 0.800 133 E CB -0.092 29.677 29.700 0.114 0.000 0.746 133 E HN -0.007 8.320 8.360 -0.055 0.000 0.452 134 F N 1.468 121.456 119.950 0.063 0.000 2.161 134 F HA -0.130 4.517 4.527 0.199 0.000 0.300 134 F C 1.696 177.450 175.800 -0.076 0.000 1.089 134 F CA 1.698 59.726 58.000 0.047 0.000 1.282 134 F CB -0.251 38.672 39.000 -0.129 0.000 1.010 134 F HN 0.241 8.743 8.300 0.336 0.000 0.485 135 A N -3.240 119.421 122.820 -0.265 0.000 1.969 135 A HA -0.297 3.653 4.320 -0.617 0.000 0.218 135 A C 1.098 178.637 177.584 -0.075 0.000 1.169 135 A CA 2.621 54.475 52.037 -0.306 0.000 0.635 135 A CB -0.729 18.206 19.000 -0.107 0.000 0.810 135 A HN -0.218 7.854 8.150 -0.130 0.000 0.445 136 E N -2.937 117.261 120.200 -0.004 0.000 2.086 136 E HA -0.090 4.299 4.350 0.065 0.000 0.190 136 E C 2.221 178.866 176.600 0.075 0.000 0.975 136 E CA 1.878 58.307 56.400 0.049 0.000 0.813 136 E CB 0.234 29.958 29.700 0.040 0.000 0.768 136 E HN -0.389 7.830 8.360 -0.012 0.134 0.457 137 T N -4.841 109.778 114.554 0.107 0.000 3.009 137 T HA -0.026 4.393 4.350 0.114 0.000 0.258 137 T C 1.929 176.737 174.700 0.180 0.000 1.063 137 T CA 0.647 62.835 62.100 0.146 0.000 1.139 137 T CB 0.782 69.762 68.868 0.187 0.000 0.890 137 T HN -0.060 8.252 8.240 0.120 0.000 0.471 138 G N 2.189 111.097 108.800 0.180 0.000 2.168 138 G HA2 -0.486 3.567 3.960 0.085 0.000 0.263 138 G HA3 -0.486 3.643 3.960 0.281 0.000 0.263 138 G C -0.511 174.695 174.900 0.510 0.000 0.977 138 G CA -0.123 45.135 45.100 0.262 0.000 0.659 138 G HN 0.001 8.248 8.290 0.104 0.105 0.533 139 K N 0.000 120.733 120.400 0.555 0.000 2.780 139 K HA 0.000 4.501 4.320 0.302 0.000 0.191 139 K CA 0.000 56.545 56.287 0.430 0.000 0.838 139 K CB 0.000 32.800 32.500 0.500 0.000 1.064 139 K HN 0.000 8.473 8.250 0.484 0.068 0.543