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 1jjj_1_A DATA FIRST_RESID 3 DATA SEQUENCE TVQQLEGRWR LVDSKGFDEY MKELGVGIAL RKMGAMAKPD CIITCDGKNL DATA SEQUENCE TIKTESTLKT TQFSCTLGEK FEETTADGRK TQTVCNFTDG ALVQHQEWDG DATA SEQUENCE KESTITRKLK DGKLVVECVM NNVTCTRIYE KVE 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 3 T HA 0.000 4.499 4.350 0.249 0.000 0.228 3 T C 0.000 174.591 174.700 -0.182 0.000 1.109 3 T CA 0.000 62.156 62.100 0.094 0.000 1.349 3 T CB 0.000 68.944 68.868 0.127 0.000 0.612 4 V N 3.873 123.418 119.914 -0.614 0.000 2.720 4 V HA -0.241 2.964 4.120 -1.526 0.000 0.256 4 V C 1.200 177.083 176.094 -0.351 0.000 1.082 4 V CA 2.174 63.936 62.300 -0.897 0.000 1.101 4 V CB -0.488 30.832 31.823 -0.839 0.000 0.693 4 V HN 0.141 8.094 8.190 -0.394 0.000 0.479 5 Q N -1.369 118.324 119.800 -0.179 0.000 2.437 5 Q HA -0.257 4.176 4.340 -0.057 -0.128 0.210 5 Q C 2.180 178.185 176.000 0.009 0.000 0.972 5 Q CA 2.410 58.173 55.803 -0.065 0.000 0.903 5 Q CB -0.376 28.332 28.738 -0.050 0.000 0.967 5 Q HN 0.383 8.487 8.270 -0.184 0.056 0.486 6 Q N -0.426 119.390 119.800 0.027 0.000 2.135 6 Q HA -0.271 4.143 4.340 0.124 0.000 0.204 6 Q C 1.145 177.251 176.000 0.177 0.000 0.981 6 Q CA 2.551 58.419 55.803 0.108 0.000 0.856 6 Q CB -0.013 28.797 28.738 0.121 0.000 0.902 6 Q HN -0.610 7.614 8.270 -0.016 0.037 0.425 7 L N -4.676 116.599 121.223 0.088 0.000 2.599 7 L HA 0.015 4.360 4.340 0.008 0.000 0.230 7 L C 0.087 177.155 176.870 0.330 0.000 1.141 7 L CA -0.668 54.221 54.840 0.082 0.000 0.877 7 L CB -0.533 41.483 42.059 -0.071 0.000 1.009 7 L HN -0.670 7.400 8.230 -0.016 0.150 0.447 8 E N -1.271 119.104 120.200 0.290 0.000 2.277 8 E HA -0.146 4.444 4.350 0.225 -0.106 0.274 8 E C -0.429 176.243 176.600 0.121 0.000 1.022 8 E CA -0.165 56.362 56.400 0.211 0.000 0.853 8 E CB 1.458 31.181 29.700 0.039 0.000 1.086 8 E HN -1.027 7.272 8.360 0.191 0.176 0.397 9 G N 1.009 109.777 108.800 -0.053 0.000 2.353 9 G HA2 -0.200 3.603 3.960 -0.263 0.000 0.424 9 G HA3 -0.200 3.364 3.960 -0.660 0.000 0.424 9 G C -2.881 171.755 174.900 -0.439 0.000 1.320 9 G CA -0.528 44.343 45.100 -0.382 0.000 0.995 9 G HN 0.446 8.754 8.290 0.030 0.000 0.580 10 R N 0.523 120.761 120.500 -0.438 0.000 2.234 10 R HA 0.101 4.366 4.340 -0.124 0.000 0.324 10 R C -1.504 174.593 176.300 -0.340 0.000 1.054 10 R CA -0.512 55.427 56.100 -0.269 0.000 0.912 10 R CB 1.186 31.396 30.300 -0.150 0.000 1.030 10 R HN 0.345 8.346 8.270 -0.449 0.000 0.455 11 W N 7.213 128.501 121.300 -0.021 0.000 2.362 11 W HA 0.377 5.229 4.660 0.037 -0.170 0.316 11 W C -1.468 175.146 176.519 0.158 0.000 1.024 11 W CA -1.867 55.489 57.345 0.018 0.000 1.270 11 W CB 2.233 31.635 29.460 -0.096 0.000 1.273 11 W HN 0.765 8.940 8.180 0.175 0.110 0.424 12 R N 4.298 125.029 120.500 0.385 0.000 2.295 12 R HA 0.326 4.826 4.340 0.267 0.000 0.324 12 R C -1.675 174.751 176.300 0.210 0.000 0.968 12 R CA -1.856 54.405 56.100 0.268 0.000 0.837 12 R CB 3.218 33.594 30.300 0.128 0.000 1.133 12 R HN 1.035 9.390 8.270 0.320 0.107 0.450 13 L N 8.481 129.743 121.223 0.064 0.000 2.462 13 L HA -0.056 4.046 4.340 -0.616 -0.133 0.272 13 L C -0.723 176.046 176.870 -0.168 0.000 1.166 13 L CA 1.492 56.139 54.840 -0.321 0.000 0.880 13 L CB 0.447 42.213 42.059 -0.489 0.000 1.142 13 L HN 0.105 8.435 8.230 0.167 0.000 0.473 14 V N 2.101 121.908 119.914 -0.179 0.000 3.097 14 V HA 0.215 4.293 4.120 -0.071 0.000 0.223 14 V C -0.432 175.591 176.094 -0.118 0.000 1.199 14 V CA 0.169 62.410 62.300 -0.098 0.000 1.260 14 V CB 1.187 32.988 31.823 -0.038 0.000 1.155 14 V HN 0.958 8.999 8.190 -0.249 0.000 0.509 15 D N 1.761 122.082 120.400 -0.133 0.000 2.225 15 D HA 0.160 4.756 4.640 -0.074 0.000 0.249 15 D C -1.070 175.128 176.300 -0.170 0.000 1.052 15 D CA 0.314 54.248 54.000 -0.110 0.000 0.909 15 D CB 1.670 42.427 40.800 -0.072 0.000 1.186 15 D HN -0.720 7.567 8.370 -0.138 0.000 0.431 16 S N 2.680 118.315 115.700 -0.108 0.000 2.593 16 S HA 0.117 4.486 4.470 -0.169 0.000 0.178 16 S C -1.086 173.533 174.600 0.032 0.000 1.114 16 S CA -0.693 57.443 58.200 -0.107 0.000 1.199 16 S CB 0.418 63.508 63.200 -0.183 0.000 1.564 16 S HN 0.120 8.396 8.310 -0.057 0.000 0.407 17 K N 1.253 121.663 120.400 0.017 0.000 2.368 17 K HA 0.087 4.446 4.320 0.064 0.000 0.282 17 K C 0.448 177.095 176.600 0.078 0.000 1.035 17 K CA 0.662 56.978 56.287 0.048 0.000 0.973 17 K CB 0.088 32.602 32.500 0.022 0.000 0.957 17 K HN -0.648 7.774 8.250 -0.020 -0.184 0.474 18 G N 5.179 114.042 108.800 0.105 0.000 2.225 18 G HA2 -0.376 3.651 3.960 0.111 0.000 0.254 18 G HA3 -0.376 3.787 3.960 0.115 -0.134 0.254 18 G C 0.713 175.757 174.900 0.239 0.000 0.988 18 G CA 0.961 46.143 45.100 0.137 0.000 0.625 18 G HN 0.662 9.009 8.290 0.095 0.000 0.527 19 F N 1.977 121.976 119.950 0.081 0.000 2.186 19 F HA -0.307 4.364 4.527 0.241 0.000 0.299 19 F C 0.766 176.645 175.800 0.130 0.000 1.090 19 F CA 3.121 61.205 58.000 0.141 0.000 1.307 19 F CB 0.099 39.151 39.000 0.087 0.000 1.019 19 F HN -0.797 7.602 8.300 0.309 0.087 0.489 20 D N -0.416 120.012 120.400 0.046 0.000 2.106 20 D HA -0.456 4.098 4.640 -0.143 0.000 0.191 20 D C 1.602 177.876 176.300 -0.044 0.000 0.997 20 D CA 4.793 58.764 54.000 -0.048 0.000 0.834 20 D CB -0.348 40.455 40.800 0.006 0.000 0.956 20 D HN 0.482 8.941 8.370 0.149 0.000 0.448 21 E N -0.163 120.053 120.200 0.027 0.000 2.051 21 E HA -0.353 4.001 4.350 0.005 0.000 0.192 21 E C 2.159 178.788 176.600 0.048 0.000 0.991 21 E CA 3.060 59.482 56.400 0.037 0.000 0.799 21 E CB -0.249 29.491 29.700 0.066 0.000 0.748 21 E HN -0.224 8.171 8.360 0.058 0.000 0.449 22 Y N 0.922 121.222 120.300 -0.000 0.000 2.128 22 Y HA -0.422 4.148 4.550 0.034 0.000 0.284 22 Y C 1.465 177.332 175.900 -0.056 0.000 1.154 22 Y CA 3.628 61.737 58.100 0.014 0.000 1.149 22 Y CB 0.017 38.541 38.460 0.107 0.000 0.976 22 Y HN -0.108 8.316 8.280 0.240 0.000 0.505 23 M N -2.128 117.249 119.600 -0.372 0.000 2.117 23 M HA -0.568 3.606 4.480 -0.509 0.000 0.262 23 M C 1.891 178.031 176.300 -0.267 0.000 1.065 23 M CA 4.160 59.205 55.300 -0.424 0.000 1.114 23 M CB -0.206 32.097 32.600 -0.494 0.000 1.361 23 M HN 0.102 8.247 8.290 -0.241 0.000 0.408 24 K N -0.143 120.149 120.400 -0.180 0.000 2.034 24 K HA -0.337 3.923 4.320 -0.101 0.000 0.214 24 K C 2.706 179.247 176.600 -0.098 0.000 1.051 24 K CA 3.001 59.222 56.287 -0.111 0.000 0.931 24 K CB -0.457 32.001 32.500 -0.070 0.000 0.715 24 K HN -0.448 7.699 8.250 -0.172 0.000 0.446 25 E N -1.647 118.491 120.200 -0.104 0.000 2.152 25 E HA -0.148 4.181 4.350 -0.036 0.000 0.192 25 E C 1.506 178.067 176.600 -0.064 0.000 0.983 25 E CA 1.797 58.157 56.400 -0.066 0.000 0.818 25 E CB 0.177 29.864 29.700 -0.022 0.000 0.758 25 E HN -0.442 7.855 8.360 -0.106 0.000 0.467 26 L N -4.588 116.529 121.223 -0.177 0.000 2.051 26 L HA -0.337 4.074 4.340 0.119 0.000 0.214 26 L C -0.026 176.868 176.870 0.040 0.000 1.076 26 L CA 1.743 56.533 54.840 -0.083 0.000 0.758 26 L CB 0.512 42.368 42.059 -0.339 0.000 0.890 26 L HN -0.275 7.757 8.230 -0.330 0.000 0.433 27 G N -4.655 104.123 108.800 -0.038 0.000 2.970 27 G HA2 -0.318 3.629 3.960 -0.021 0.000 0.249 27 G HA3 -0.318 3.663 3.960 0.036 0.000 0.249 27 G C -1.413 173.436 174.900 -0.085 0.000 1.113 27 G CA -0.519 44.567 45.100 -0.024 0.000 1.119 27 G HN -0.804 7.392 8.290 -0.091 0.039 0.552 28 V N 1.288 121.137 119.914 -0.109 0.000 2.444 28 V HA 0.222 4.276 4.120 -0.111 0.000 0.294 28 V C -0.334 175.707 176.094 -0.089 0.000 1.022 28 V CA -1.512 60.717 62.300 -0.118 0.000 0.850 28 V CB 1.921 33.644 31.823 -0.166 0.000 0.992 28 V HN -0.688 7.435 8.190 -0.113 0.000 0.426 29 G N 4.550 113.309 108.800 -0.068 0.000 2.544 29 G HA2 0.067 3.999 3.960 -0.046 0.000 0.242 29 G HA3 0.067 4.001 3.960 -0.043 0.000 0.242 29 G C 0.855 175.724 174.900 -0.053 0.000 1.247 29 G CA -1.119 43.950 45.100 -0.052 0.000 0.840 29 G HN 0.171 8.419 8.290 -0.069 0.000 0.578 30 I N 1.188 121.733 120.570 -0.042 0.000 2.194 30 I HA -0.475 3.666 4.170 -0.049 0.000 0.246 30 I C 1.581 177.678 176.117 -0.033 0.000 1.093 30 I CA 2.862 64.138 61.300 -0.039 0.000 1.355 30 I CB -0.250 37.733 38.000 -0.029 0.000 1.046 30 I HN 0.321 8.509 8.210 -0.037 0.000 0.413 31 A N -0.445 122.359 122.820 -0.025 0.000 1.908 31 A HA -0.207 4.105 4.320 -0.014 0.000 0.218 31 A C 2.257 179.829 177.584 -0.020 0.000 1.181 31 A CA 2.846 54.872 52.037 -0.018 0.000 0.627 31 A CB -1.227 17.765 19.000 -0.014 0.000 0.818 31 A HN 0.199 8.334 8.150 -0.025 0.000 0.445 32 L N -1.847 119.358 121.223 -0.030 0.000 2.083 32 L HA -0.407 3.922 4.340 -0.017 0.000 0.209 32 L C 2.445 179.286 176.870 -0.048 0.000 1.083 32 L CA 2.508 57.328 54.840 -0.034 0.000 0.752 32 L CB -0.566 41.466 42.059 -0.045 0.000 0.899 32 L HN -0.578 7.631 8.230 -0.035 0.000 0.433 33 R N -0.968 119.487 120.500 -0.074 0.000 2.083 33 R HA -0.329 3.916 4.340 -0.158 0.000 0.237 33 R C 2.649 178.915 176.300 -0.056 0.000 1.137 33 R CA 3.397 59.435 56.100 -0.104 0.000 0.951 33 R CB -0.395 29.834 30.300 -0.118 0.000 0.851 33 R HN 0.381 8.610 8.270 -0.068 0.000 0.434 34 K N -0.378 120.005 120.400 -0.028 0.000 2.009 34 K HA -0.425 3.897 4.320 0.003 0.000 0.210 34 K C 2.109 178.719 176.600 0.017 0.000 1.049 34 K CA 3.682 59.967 56.287 -0.002 0.000 0.929 34 K CB -0.199 32.299 32.500 -0.004 0.000 0.714 34 K HN -0.089 8.141 8.250 -0.033 0.000 0.440 35 M N -0.745 118.864 119.600 0.015 0.000 2.163 35 M HA -0.474 4.026 4.480 0.033 0.000 0.258 35 M C 1.937 178.275 176.300 0.063 0.000 1.071 35 M CA 3.593 58.912 55.300 0.032 0.000 1.093 35 M CB -0.121 32.492 32.600 0.022 0.000 1.285 35 M HN -0.009 8.282 8.290 0.002 0.000 0.420 36 G N -3.114 105.729 108.800 0.073 0.000 2.440 36 G HA2 -0.400 3.670 3.960 0.184 0.000 0.218 36 G HA3 -0.400 3.655 3.960 0.158 0.000 0.218 36 G C 0.359 175.423 174.900 0.273 0.000 1.154 36 G CA 1.980 47.181 45.100 0.168 0.000 0.767 36 G HN 0.098 8.407 8.290 0.031 0.000 0.552 37 A N 1.230 124.168 122.820 0.196 0.000 1.855 37 A HA -0.124 4.401 4.320 0.342 0.000 0.215 37 A C 2.297 179.953 177.584 0.120 0.000 1.191 37 A CA 2.380 54.540 52.037 0.206 0.000 0.613 37 A CB -0.264 18.811 19.000 0.126 0.000 0.829 37 A HN -0.413 7.791 8.150 0.091 0.000 0.442 38 M N -2.767 116.880 119.600 0.078 0.000 2.254 38 M HA -0.155 4.354 4.480 0.047 0.000 0.265 38 M C 1.610 177.940 176.300 0.050 0.000 1.066 38 M CA 2.596 57.928 55.300 0.053 0.000 1.123 38 M CB 0.366 32.988 32.600 0.037 0.000 1.388 38 M HN -0.033 8.299 8.290 0.071 0.000 0.425 39 A N -0.951 121.906 122.820 0.061 0.000 2.024 39 A HA -0.183 4.164 4.320 0.045 0.000 0.220 39 A C -0.352 177.262 177.584 0.051 0.000 1.164 39 A CA 1.099 53.170 52.037 0.057 0.000 0.643 39 A CB 0.395 19.436 19.000 0.069 0.000 0.806 39 A HN -0.096 8.098 8.150 0.073 0.000 0.451 40 K N -4.543 115.884 120.400 0.046 0.000 3.898 40 K HA -0.254 4.059 4.320 -0.012 0.000 0.282 40 K C -2.418 174.207 176.600 0.040 0.000 1.014 40 K CA -0.509 55.789 56.287 0.019 0.000 0.848 40 K CB -1.205 31.301 32.500 0.010 0.000 1.469 40 K HN -0.056 8.174 8.250 0.058 0.055 0.446 41 P HA 0.010 4.666 4.420 0.115 -0.167 0.271 41 P C -1.220 176.209 177.300 0.214 0.000 1.216 41 P CA -0.450 62.735 63.100 0.142 0.000 0.776 41 P CB 0.729 32.542 31.700 0.189 0.000 0.881 42 D N 4.072 124.576 120.400 0.173 0.000 2.359 42 D HA 0.433 5.413 4.640 0.259 -0.185 0.230 42 D C -0.833 175.552 176.300 0.142 0.000 1.118 42 D CA 0.297 54.404 54.000 0.179 0.000 0.844 42 D CB 1.577 42.436 40.800 0.099 0.000 1.059 42 D HN 0.619 8.949 8.370 0.125 0.114 0.493 43 C N 6.194 125.575 119.300 0.135 0.000 2.281 43 C HA 0.453 5.093 4.460 0.010 -0.174 0.336 43 C C -1.234 173.802 174.990 0.076 0.000 1.217 43 C CA -1.453 57.573 59.018 0.012 0.000 1.730 43 C CB 0.103 27.692 27.740 -0.251 0.000 2.338 43 C HN 0.877 9.146 8.230 0.224 0.095 0.521 44 I N 11.032 131.613 120.570 0.018 0.000 2.307 44 I HA 0.392 4.794 4.170 0.030 -0.214 0.289 44 I C -1.129 174.978 176.117 -0.017 0.000 1.021 44 I CA -0.661 60.642 61.300 0.005 0.000 1.224 44 I CB 0.415 38.393 38.000 -0.037 0.000 1.376 44 I HN 0.980 9.078 8.210 -0.014 0.104 0.470 45 I N 9.442 130.047 120.570 0.059 0.000 2.336 45 I HA 0.596 4.904 4.170 -0.072 -0.181 0.292 45 I C -0.583 175.525 176.117 -0.014 0.000 0.991 45 I CA -0.786 60.522 61.300 0.014 0.000 1.227 45 I CB 1.680 39.730 38.000 0.084 0.000 1.366 45 I HN 0.703 9.000 8.210 0.145 0.000 0.466 46 T N 9.391 123.907 114.554 -0.063 0.000 3.172 46 T HA 0.485 4.990 4.350 -0.050 -0.186 0.320 46 T C -1.807 172.846 174.700 -0.080 0.000 1.085 46 T CA -0.320 61.741 62.100 -0.064 0.000 1.052 46 T CB 2.522 71.351 68.868 -0.065 0.000 1.107 46 T HN 0.765 8.948 8.240 -0.095 0.000 0.458 47 C N 8.492 127.746 119.300 -0.075 0.000 2.319 47 C HA 0.134 4.540 4.460 -0.089 0.000 0.335 47 C C -0.263 174.687 174.990 -0.066 0.000 1.274 47 C CA -1.449 57.520 59.018 -0.081 0.000 1.806 47 C CB 1.915 29.599 27.740 -0.094 0.000 2.329 47 C HN 1.021 9.686 8.230 -0.067 -0.475 0.524 48 D N 7.397 127.759 120.400 -0.063 0.000 2.146 48 D HA 0.035 4.648 4.640 -0.045 0.000 0.209 48 D C -0.006 176.267 176.300 -0.045 0.000 0.973 48 D CA 1.925 55.895 54.000 -0.050 0.000 0.860 48 D CB 0.716 41.488 40.800 -0.046 0.000 1.015 48 D HN 0.300 8.628 8.370 -0.071 0.000 0.465 49 G N -1.219 107.553 108.800 -0.047 0.000 3.410 49 G HA2 -0.011 3.924 3.960 -0.042 0.000 0.127 49 G HA3 -0.011 3.932 3.960 -0.029 0.000 0.127 49 G C -0.100 174.776 174.900 -0.039 0.000 1.332 49 G CA 0.165 45.241 45.100 -0.039 0.000 1.156 49 G HN -0.498 7.760 8.290 -0.054 0.000 0.591 50 K N 0.665 121.048 120.400 -0.029 0.000 2.137 50 K HA -0.013 4.295 4.320 -0.021 0.000 0.202 50 K C -0.522 176.050 176.600 -0.047 0.000 1.052 50 K CA 0.531 56.803 56.287 -0.025 0.000 0.961 50 K CB 0.360 32.857 32.500 -0.005 0.000 0.741 50 K HN -0.135 8.100 8.250 -0.025 0.000 0.452 51 N N 0.195 118.859 118.700 -0.059 0.000 2.400 51 N HA -0.156 4.653 4.740 -0.118 -0.140 0.267 51 N C -1.620 173.828 175.510 -0.105 0.000 1.208 51 N CA -0.172 52.823 53.050 -0.092 0.000 0.951 51 N CB -0.567 37.872 38.487 -0.080 0.000 1.227 51 N HN -0.249 8.102 8.380 -0.047 0.000 0.488 52 L N 6.927 128.075 121.223 -0.126 0.000 2.255 52 L HA 0.319 4.591 4.340 -0.114 0.000 0.289 52 L C -1.230 175.534 176.870 -0.178 0.000 1.046 52 L CA -0.998 53.765 54.840 -0.128 0.000 0.816 52 L CB 1.812 43.810 42.059 -0.102 0.000 1.197 52 L HN 0.687 8.730 8.230 -0.135 0.107 0.427 53 T N 11.166 125.618 114.554 -0.170 0.000 2.737 53 T HA 0.137 4.492 4.350 -0.250 -0.155 0.296 53 T C -0.719 173.814 174.700 -0.278 0.000 0.922 53 T CA 1.931 63.903 62.100 -0.214 0.000 1.079 53 T CB -0.087 68.695 68.868 -0.144 0.000 0.892 53 T HN 0.927 9.087 8.240 -0.134 0.000 0.514 54 I N 8.751 129.020 120.570 -0.503 0.000 2.390 54 I HA 0.442 4.626 4.170 -0.324 -0.209 0.283 54 I C -1.672 174.118 176.117 -0.546 0.000 1.016 54 I CA -1.124 59.831 61.300 -0.575 0.000 1.151 54 I CB 1.472 39.002 38.000 -0.782 0.000 1.293 54 I HN 1.108 8.936 8.210 -0.636 0.000 0.458 55 K N 8.549 128.797 120.400 -0.254 0.000 2.211 55 K HA 0.460 4.823 4.320 -0.127 -0.119 0.275 55 K C -0.935 175.634 176.600 -0.052 0.000 1.024 55 K CA -1.250 54.959 56.287 -0.130 0.000 0.887 55 K CB 2.632 35.086 32.500 -0.077 0.000 1.084 55 K HN 0.568 8.700 8.250 -0.196 0.000 0.463 56 T N 10.589 125.153 114.554 0.016 0.000 2.891 56 T HA 0.279 4.799 4.350 0.074 -0.126 0.315 56 T C -1.074 173.670 174.700 0.072 0.000 1.054 56 T CA 0.582 62.727 62.100 0.075 0.000 0.958 56 T CB -0.151 68.799 68.868 0.138 0.000 1.008 56 T HN 1.076 9.228 8.240 0.029 0.105 0.521 57 E N 10.389 130.627 120.200 0.064 0.000 1.941 57 E HA 0.214 4.593 4.350 0.049 0.000 0.275 57 E C -0.964 175.680 176.600 0.072 0.000 1.113 57 E CA -0.190 56.244 56.400 0.056 0.000 0.878 57 E CB 0.558 30.281 29.700 0.039 0.000 1.070 57 E HN 0.748 9.147 8.360 0.065 0.000 0.399 58 S N 5.625 121.369 115.700 0.073 0.000 2.608 58 S HA 0.412 4.926 4.470 0.074 0.000 0.291 58 S C 0.991 175.623 174.600 0.053 0.000 1.146 58 S CA -1.567 56.676 58.200 0.072 0.000 1.043 58 S CB 2.225 65.478 63.200 0.088 0.000 1.037 58 S HN -0.170 8.181 8.310 0.068 0.000 0.520 59 T N 3.902 118.484 114.554 0.047 0.000 3.792 59 T HA 0.065 4.434 4.350 0.032 0.000 0.233 59 T C -0.360 174.360 174.700 0.033 0.000 0.860 59 T CA 0.772 62.893 62.100 0.035 0.000 0.915 59 T CB -1.194 67.692 68.868 0.030 0.000 1.216 59 T HN 0.305 8.485 8.240 0.051 0.090 0.664 60 L N -1.994 119.250 121.223 0.035 0.000 1.243 60 L HA 0.044 4.400 4.340 0.027 0.000 0.062 60 L C -1.208 175.683 176.870 0.034 0.000 1.505 60 L CA 0.822 55.682 54.840 0.033 0.000 1.129 60 L CB 1.789 43.870 42.059 0.036 0.000 2.290 60 L HN -0.011 8.134 8.230 0.039 0.109 0.443 61 K N -0.687 119.739 120.400 0.043 0.000 2.433 61 K HA 0.382 4.724 4.320 0.036 0.000 0.252 61 K C -2.121 174.511 176.600 0.054 0.000 1.015 61 K CA -1.243 55.070 56.287 0.044 0.000 0.860 61 K CB 3.449 35.974 32.500 0.042 0.000 1.359 61 K HN -0.553 7.727 8.250 0.051 0.000 0.452 62 T N 2.333 116.920 114.554 0.055 0.000 2.923 62 T HA 0.802 5.368 4.350 0.073 -0.173 0.311 62 T C -0.771 173.974 174.700 0.074 0.000 1.183 62 T CA -0.428 61.710 62.100 0.062 0.000 1.020 62 T CB 3.399 72.295 68.868 0.047 0.000 1.165 62 T HN 0.247 8.516 8.240 0.048 0.000 0.482 63 T N 4.204 118.816 114.554 0.096 0.000 3.041 63 T HA 0.294 4.711 4.350 0.111 0.000 0.321 63 T C -2.734 172.055 174.700 0.149 0.000 1.184 63 T CA 0.203 62.384 62.100 0.134 0.000 1.050 63 T CB 3.005 71.972 68.868 0.164 0.000 1.159 63 T HN 0.007 8.302 8.240 0.091 0.000 0.469 64 Q N 5.551 125.444 119.800 0.154 0.000 2.323 64 Q HA 0.567 5.054 4.340 -0.036 -0.169 0.271 64 Q C -1.495 174.608 176.000 0.171 0.000 1.048 64 Q CA -1.340 54.505 55.803 0.070 0.000 0.792 64 Q CB 3.281 32.030 28.738 0.018 0.000 1.280 64 Q HN 0.181 8.551 8.270 0.167 0.000 0.441 65 F N 2.377 122.346 119.950 0.032 0.000 2.608 65 F HA 0.494 5.043 4.527 0.037 0.000 0.309 65 F C -2.137 173.615 175.800 -0.080 0.000 1.103 65 F CA -1.338 56.680 58.000 0.030 0.000 0.954 65 F CB 2.749 41.845 39.000 0.160 0.000 1.267 65 F HN 0.533 8.565 8.300 -0.446 0.000 0.444 66 S N 2.890 118.569 115.700 -0.034 0.000 2.415 66 S HA 0.296 4.805 4.470 -0.221 -0.170 0.313 66 S C 0.143 174.484 174.600 -0.432 0.000 1.067 66 S CA -1.714 56.372 58.200 -0.190 0.000 1.099 66 S CB -0.956 62.168 63.200 -0.127 0.000 0.991 66 S HN 0.137 8.489 8.310 0.069 0.000 0.491 67 C N 5.885 124.919 119.300 -0.443 0.000 2.394 67 C HA 0.184 3.370 4.460 -2.124 0.000 0.362 67 C C -0.195 174.583 174.990 -0.353 0.000 1.268 67 C CA -1.274 57.285 59.018 -0.764 0.000 1.828 67 C CB 1.099 28.759 27.740 -0.133 0.000 2.442 67 C HN 0.810 8.792 8.230 -0.261 0.091 0.549 68 T N 8.818 123.197 114.554 -0.291 0.000 2.743 68 T HA -0.076 4.356 4.350 -0.076 -0.127 0.290 68 T C -1.106 173.617 174.700 0.038 0.000 0.908 68 T CA 1.637 63.703 62.100 -0.056 0.000 1.092 68 T CB -0.291 68.588 68.868 0.019 0.000 0.882 68 T HN 0.713 8.623 8.240 -0.551 0.000 0.531 69 L N 8.273 129.510 121.223 0.023 0.000 2.315 69 L HA -0.141 4.413 4.340 0.090 -0.160 0.283 69 L C 0.399 177.310 176.870 0.069 0.000 1.089 69 L CA -0.425 54.450 54.840 0.059 0.000 0.833 69 L CB 0.749 42.827 42.059 0.032 0.000 1.170 69 L HN 0.691 8.796 8.230 -0.015 0.116 0.442 70 G N 7.411 116.264 108.800 0.089 0.000 2.326 70 G HA2 -0.440 3.755 3.960 0.074 0.000 0.286 70 G HA3 -0.440 3.558 3.960 0.064 0.000 0.286 70 G C -1.610 173.334 174.900 0.073 0.000 1.096 70 G CA 0.441 45.586 45.100 0.075 0.000 1.003 70 G HN 1.214 9.458 8.290 0.108 0.110 0.503 71 E N -3.447 116.812 120.200 0.098 0.000 2.382 71 E HA 0.135 4.537 4.350 0.087 0.000 0.280 71 E C -2.370 174.329 176.600 0.164 0.000 1.161 71 E CA -0.612 55.852 56.400 0.108 0.000 0.905 71 E CB 4.203 33.960 29.700 0.095 0.000 1.268 71 E HN -0.683 7.748 8.360 0.117 0.000 0.426 72 K N -0.947 119.545 120.400 0.154 0.000 2.098 72 K HA 0.449 5.122 4.320 0.223 -0.219 0.261 72 K C -1.059 175.697 176.600 0.261 0.000 0.987 72 K CA -0.813 55.582 56.287 0.179 0.000 0.916 72 K CB 1.446 34.001 32.500 0.091 0.000 1.039 72 K HN 0.101 8.422 8.250 0.119 0.000 0.455 73 F N -1.024 118.953 119.950 0.045 0.000 2.643 73 F HA 0.425 4.974 4.527 0.036 0.000 0.314 73 F C -1.922 173.890 175.800 0.019 0.000 1.096 73 F CA -2.569 55.453 58.000 0.036 0.000 0.953 73 F CB 3.101 42.131 39.000 0.050 0.000 1.345 73 F HN -0.041 8.198 8.300 0.075 0.105 0.468 74 E N 3.172 123.292 120.200 -0.133 0.000 2.070 74 E HA -0.031 4.280 4.350 -0.300 -0.142 0.282 74 E C -1.064 175.337 176.600 -0.331 0.000 1.104 74 E CA -0.381 55.880 56.400 -0.232 0.000 0.876 74 E CB 0.051 29.712 29.700 -0.064 0.000 1.055 74 E HN 0.236 8.660 8.360 0.106 0.000 0.401 75 E N 8.315 128.123 120.200 -0.654 0.000 2.331 75 E HA 0.105 4.330 4.350 -0.208 0.000 0.272 75 E C -1.355 175.096 176.600 -0.249 0.000 1.036 75 E CA -0.547 55.570 56.400 -0.473 0.000 0.864 75 E CB 2.231 31.483 29.700 -0.746 0.000 1.035 75 E HN 0.499 8.456 8.360 -0.671 0.000 0.408 76 T N 7.308 121.775 114.554 -0.146 0.000 2.770 76 T HA 0.366 4.628 4.350 -0.147 0.000 0.283 76 T C -0.202 174.425 174.700 -0.122 0.000 0.988 76 T CA -1.059 60.972 62.100 -0.115 0.000 0.957 76 T CB 1.325 70.168 68.868 -0.041 0.000 0.930 76 T HN 0.227 8.400 8.240 -0.112 0.000 0.443 77 T N 4.971 119.426 114.554 -0.166 0.000 2.900 77 T HA -0.032 4.241 4.350 -0.129 0.000 0.307 77 T C 1.623 176.289 174.700 -0.056 0.000 1.065 77 T CA -0.851 61.166 62.100 -0.138 0.000 1.105 77 T CB 1.434 70.173 68.868 -0.216 0.000 0.979 77 T HN 0.184 8.300 8.240 -0.207 0.000 0.544 78 A N 2.256 125.075 122.820 -0.001 0.000 2.024 78 A HA -0.295 4.046 4.320 0.035 0.000 0.220 78 A C 1.131 178.711 177.584 -0.007 0.000 1.164 78 A CA 2.529 54.581 52.037 0.025 0.000 0.643 78 A CB -0.230 18.813 19.000 0.072 0.000 0.806 78 A HN 0.699 8.858 8.150 0.015 0.000 0.451 79 D N -4.569 115.804 120.400 -0.044 0.000 2.097 79 D HA -0.261 4.352 4.640 -0.044 0.000 0.197 79 D C 1.195 177.451 176.300 -0.072 0.000 0.984 79 D CA 1.774 55.734 54.000 -0.066 0.000 0.826 79 D CB 0.055 40.789 40.800 -0.109 0.000 0.973 79 D HN 0.174 8.484 8.370 -0.057 0.027 0.460 80 G N -2.260 106.481 108.800 -0.097 0.000 3.382 80 G HA2 -0.179 3.739 3.960 -0.069 0.000 0.214 80 G HA3 -0.179 3.733 3.960 -0.080 0.000 0.214 80 G C -0.584 174.236 174.900 -0.134 0.000 1.025 80 G CA -0.330 44.714 45.100 -0.094 0.000 0.869 80 G HN -0.592 7.631 8.290 -0.113 0.000 0.458 81 R N 1.007 121.377 120.500 -0.216 0.000 2.623 81 R HA -0.135 4.066 4.340 -0.230 0.000 0.271 81 R C -0.746 175.382 176.300 -0.287 0.000 1.043 81 R CA 0.091 56.002 56.100 -0.315 0.000 1.083 81 R CB 0.626 30.552 30.300 -0.623 0.000 0.974 81 R HN -0.546 7.588 8.270 -0.227 0.000 0.436 82 K N 4.010 124.281 120.400 -0.215 0.000 2.244 82 K HA 0.587 4.925 4.320 -0.192 -0.133 0.260 82 K C -0.786 175.733 176.600 -0.136 0.000 0.951 82 K CA -0.898 55.291 56.287 -0.164 0.000 0.826 82 K CB 1.976 34.421 32.500 -0.091 0.000 1.108 82 K HN 0.231 8.374 8.250 -0.178 0.000 0.433 83 T N 0.744 115.193 114.554 -0.174 0.000 2.861 83 T HA 0.316 4.833 4.350 0.069 -0.125 0.287 83 T C -0.927 173.673 174.700 -0.167 0.000 1.003 83 T CA -2.032 60.010 62.100 -0.096 0.000 0.977 83 T CB 3.030 71.821 68.868 -0.128 0.000 0.996 83 T HN 0.810 8.799 8.240 -0.230 0.113 0.448 84 Q N 6.239 125.995 119.800 -0.073 0.000 2.369 84 Q HA 0.208 4.577 4.340 -0.191 -0.143 0.247 84 Q C -0.323 175.609 176.000 -0.114 0.000 1.083 84 Q CA -0.332 55.404 55.803 -0.112 0.000 0.905 84 Q CB 0.337 29.060 28.738 -0.025 0.000 1.305 84 Q HN 0.878 9.057 8.270 0.032 0.110 0.465 85 T N 8.232 122.619 114.554 -0.278 0.000 2.821 85 T HA 0.429 4.977 4.350 -0.058 -0.233 0.307 85 T C -1.130 173.590 174.700 0.033 0.000 1.034 85 T CA -0.307 61.675 62.100 -0.196 0.000 0.953 85 T CB 0.861 69.444 68.868 -0.475 0.000 0.968 85 T HN 0.879 8.815 8.240 -0.506 0.000 0.462 86 V N 9.346 129.348 119.914 0.147 0.000 2.432 86 V HA 0.122 4.590 4.120 0.206 -0.224 0.271 86 V C -1.972 174.256 176.094 0.223 0.000 1.046 86 V CA -1.528 60.886 62.300 0.190 0.000 0.945 86 V CB 1.623 33.527 31.823 0.135 0.000 0.992 86 V HN 0.293 8.584 8.190 0.168 0.000 0.471 87 C N 10.685 130.129 119.300 0.239 0.000 2.281 87 C HA 0.509 5.280 4.460 0.221 -0.179 0.325 87 C C -1.711 173.377 174.990 0.163 0.000 1.282 87 C CA -1.211 57.940 59.018 0.220 0.000 1.640 87 C CB 1.304 29.199 27.740 0.257 0.000 2.288 87 C HN 0.302 8.686 8.230 0.258 0.000 0.507 88 N N 4.335 123.125 118.700 0.150 0.000 2.352 88 N HA 0.299 5.121 4.740 0.136 0.000 0.291 88 N C -1.827 173.782 175.510 0.164 0.000 1.040 88 N CA -0.678 52.450 53.050 0.131 0.000 0.864 88 N CB 4.073 42.607 38.487 0.079 0.000 1.440 88 N HN 0.520 8.993 8.380 0.156 0.000 0.483 89 F N 5.794 125.758 119.950 0.024 0.000 2.390 89 F HA 0.322 5.025 4.527 0.007 -0.172 0.361 89 F C 0.108 175.913 175.800 0.007 0.000 1.124 89 F CA -0.601 57.406 58.000 0.011 0.000 1.149 89 F CB 0.989 39.992 39.000 0.006 0.000 1.160 89 F HN 0.647 9.104 8.300 0.261 0.000 0.501 90 T N 10.940 125.240 114.554 -0.422 0.000 3.145 90 T HA 0.097 4.276 4.350 -0.285 0.000 0.348 90 T C -0.565 173.755 174.700 -0.633 0.000 1.299 90 T CA -1.896 59.967 62.100 -0.395 0.000 1.037 90 T CB -0.432 68.323 68.868 -0.190 0.000 1.122 90 T HN 0.810 8.832 8.240 -0.364 0.000 0.600 91 D N 9.098 129.019 120.400 -0.799 0.000 2.982 91 D HA -0.411 3.862 4.640 -0.612 0.000 0.207 91 D C -0.201 175.830 176.300 -0.449 0.000 1.258 91 D CA 1.087 54.742 54.000 -0.574 0.000 0.758 91 D CB -0.313 40.369 40.800 -0.196 0.000 0.886 91 D HN 0.215 8.178 8.370 -0.678 0.000 0.389 92 G N -0.821 107.611 108.800 -0.613 0.000 2.612 92 G HA2 -0.327 3.660 3.960 0.046 0.000 0.200 92 G HA3 -0.327 3.550 3.960 -0.138 0.000 0.200 92 G C -1.894 172.921 174.900 -0.142 0.000 1.053 92 G CA -0.294 44.697 45.100 -0.181 0.000 0.707 92 G HN -0.241 7.024 8.290 -1.708 0.000 0.497 93 A N 1.478 124.115 122.820 -0.305 0.000 2.291 93 A HA 0.649 5.102 4.320 -0.041 -0.158 0.311 93 A C -2.328 175.227 177.584 -0.049 0.000 1.224 93 A CA -1.578 50.385 52.037 -0.123 0.000 0.821 93 A CB 2.396 21.327 19.000 -0.115 0.000 1.172 93 A HN -0.424 7.430 8.150 -0.493 0.000 0.494 94 L N 6.851 128.146 121.223 0.119 0.000 2.268 94 L HA 0.386 5.028 4.340 0.237 -0.160 0.289 94 L C -1.753 175.176 176.870 0.098 0.000 1.064 94 L CA -1.053 53.894 54.840 0.178 0.000 0.824 94 L CB 1.217 43.395 42.059 0.199 0.000 1.202 94 L HN 0.717 8.898 8.230 0.089 0.103 0.433 95 V N 9.015 128.988 119.914 0.098 0.000 2.353 95 V HA 0.118 4.465 4.120 0.088 -0.174 0.264 95 V C -1.590 174.595 176.094 0.151 0.000 1.049 95 V CA -0.245 62.118 62.300 0.104 0.000 0.896 95 V CB 0.023 31.899 31.823 0.088 0.000 1.025 95 V HN 1.070 9.320 8.190 0.100 0.000 0.475 96 Q N 8.988 128.881 119.800 0.155 0.000 2.377 96 Q HA 0.151 4.620 4.340 0.215 0.000 0.249 96 Q C -1.615 174.484 176.000 0.165 0.000 1.005 96 Q CA -1.065 54.847 55.803 0.182 0.000 0.912 96 Q CB 0.968 29.819 28.738 0.187 0.000 1.223 96 Q HN 0.560 8.800 8.270 0.125 0.106 0.459 97 H N 10.277 129.406 119.070 0.098 0.000 2.685 97 H HA 0.418 5.153 4.556 0.096 -0.122 0.286 97 H C -1.386 173.990 175.328 0.079 0.000 1.102 97 H CA -1.091 55.008 56.048 0.085 0.000 1.254 97 H CB 1.293 31.096 29.762 0.067 0.000 1.397 97 H HN 0.776 9.218 8.280 0.270 0.000 0.473 98 Q N 7.984 127.684 119.800 -0.167 0.000 2.390 98 Q HA 0.264 4.588 4.340 -0.027 0.000 0.249 98 Q C -0.899 175.170 176.000 0.115 0.000 0.996 98 Q CA -1.289 54.516 55.803 0.003 0.000 0.899 98 Q CB 0.691 29.471 28.738 0.070 0.000 1.216 98 Q HN 0.809 8.857 8.270 -0.198 0.103 0.465 99 E N 5.759 126.022 120.200 0.104 0.000 2.134 99 E HA 0.510 4.994 4.350 -0.017 -0.144 0.278 99 E C -1.248 175.480 176.600 0.215 0.000 0.959 99 E CA -1.196 55.257 56.400 0.089 0.000 0.783 99 E CB 1.097 30.833 29.700 0.061 0.000 1.095 99 E HN 0.104 8.393 8.360 0.049 0.100 0.399 100 W N 4.012 125.267 121.300 -0.075 0.000 3.211 100 W HA 0.335 4.958 4.660 -0.061 0.000 0.335 100 W C -1.857 174.633 176.519 -0.049 0.000 1.113 100 W CA -0.719 56.586 57.345 -0.065 0.000 1.235 100 W CB 2.415 31.829 29.460 -0.077 0.000 1.365 100 W HN 0.712 8.749 8.180 -0.238 0.000 0.476 101 D N 4.762 125.101 120.400 -0.102 0.000 2.708 101 D HA -0.456 4.141 4.640 -0.072 0.000 0.236 101 D C 0.025 176.182 176.300 -0.239 0.000 1.146 101 D CA 1.450 55.360 54.000 -0.150 0.000 0.662 101 D CB -1.599 39.152 40.800 -0.081 0.000 1.059 101 D HN 0.642 9.037 8.370 0.042 0.000 0.428 102 G N -5.076 103.595 108.800 -0.215 0.000 2.249 102 G HA2 -0.396 3.469 3.960 -0.158 0.000 0.273 102 G HA3 -0.396 3.464 3.960 -0.166 0.000 0.273 102 G C -1.237 173.468 174.900 -0.326 0.000 1.036 102 G CA 0.350 45.321 45.100 -0.215 0.000 0.824 102 G HN 0.240 8.426 8.290 -0.174 0.000 0.504 103 K N 0.341 120.408 120.400 -0.554 0.000 2.541 103 K HA 0.306 4.329 4.320 -0.496 0.000 0.250 103 K C -1.915 174.208 176.600 -0.795 0.000 0.950 103 K CA -1.126 54.690 56.287 -0.784 0.000 0.805 103 K CB 2.583 34.288 32.500 -1.326 0.000 1.166 103 K HN -0.345 7.376 8.250 -0.613 0.162 0.430 104 E N 4.936 124.882 120.200 -0.424 0.000 2.204 104 E HA 0.609 5.093 4.350 -0.258 -0.289 0.276 104 E C -1.032 175.530 176.600 -0.064 0.000 0.974 104 E CA -1.872 54.372 56.400 -0.260 0.000 0.815 104 E CB 1.909 31.484 29.700 -0.209 0.000 1.119 104 E HN 0.350 8.517 8.360 -0.321 0.000 0.393 105 S N 2.471 118.238 115.700 0.112 0.000 2.532 105 S HA 0.447 5.045 4.470 0.213 0.000 0.299 105 S C -1.241 173.397 174.600 0.064 0.000 1.105 105 S CA -1.673 56.653 58.200 0.210 0.000 1.018 105 S CB 2.175 65.614 63.200 0.397 0.000 1.021 105 S HN 0.165 8.499 8.310 0.040 0.000 0.483 106 T N 6.733 121.342 114.554 0.093 0.000 2.821 106 T HA 0.446 4.957 4.350 0.065 -0.122 0.307 106 T C -0.816 173.929 174.700 0.075 0.000 1.034 106 T CA -1.525 60.622 62.100 0.079 0.000 0.953 106 T CB 0.613 69.550 68.868 0.114 0.000 0.968 106 T HN 0.734 9.058 8.240 0.141 0.000 0.462 107 I N 7.526 128.144 120.570 0.080 0.000 2.307 107 I HA 0.282 4.453 4.170 0.002 0.000 0.287 107 I C -1.202 174.939 176.117 0.041 0.000 1.054 107 I CA -2.278 59.052 61.300 0.049 0.000 1.218 107 I CB -1.258 36.790 38.000 0.080 0.000 1.398 107 I HN 0.754 9.022 8.210 0.097 0.000 0.475 108 T N 11.051 125.611 114.554 0.009 0.000 2.891 108 T HA 0.215 4.732 4.350 0.023 -0.153 0.315 108 T C -1.023 173.662 174.700 -0.025 0.000 1.054 108 T CA 0.196 62.297 62.100 0.003 0.000 0.958 108 T CB -0.417 68.449 68.868 -0.004 0.000 1.008 108 T HN 0.193 8.426 8.240 -0.011 0.000 0.521 109 R N 7.605 128.088 120.500 -0.028 0.000 2.210 109 R HA 0.158 4.432 4.340 -0.110 0.000 0.338 109 R C -1.289 174.960 176.300 -0.086 0.000 1.062 109 R CA -0.257 55.789 56.100 -0.088 0.000 0.902 109 R CB -0.033 30.192 30.300 -0.126 0.000 1.050 109 R HN 0.866 9.040 8.270 0.005 0.099 0.461 110 K N 3.049 123.385 120.400 -0.106 0.000 2.426 110 K HA 0.761 5.229 4.320 -0.052 -0.179 0.251 110 K C -2.354 174.180 176.600 -0.111 0.000 0.941 110 K CA -2.152 54.086 56.287 -0.082 0.000 0.808 110 K CB 4.468 36.934 32.500 -0.057 0.000 1.265 110 K HN 0.793 8.977 8.250 -0.110 0.000 0.432 111 L N 3.493 124.670 121.223 -0.077 0.000 2.283 111 L HA 0.371 4.784 4.340 -0.152 -0.164 0.287 111 L C -0.369 176.488 176.870 -0.022 0.000 1.073 111 L CA -0.616 54.181 54.840 -0.072 0.000 0.822 111 L CB -0.605 41.447 42.059 -0.012 0.000 1.186 111 L HN 0.012 8.221 8.230 -0.035 0.000 0.436 112 K N 6.241 126.632 120.400 -0.016 0.000 2.579 112 K HA 0.177 4.503 4.320 0.009 0.000 0.250 112 K C -0.908 175.711 176.600 0.032 0.000 0.952 112 K CA -0.693 55.598 56.287 0.006 0.000 0.857 112 K CB 1.918 34.415 32.500 -0.006 0.000 1.123 112 K HN 0.743 8.970 8.250 -0.038 0.000 0.433 113 D N 4.931 125.355 120.400 0.041 0.000 2.870 113 D HA -0.325 4.343 4.640 0.046 0.000 0.228 113 D C 0.481 176.830 176.300 0.082 0.000 1.147 113 D CA 0.626 54.657 54.000 0.052 0.000 0.757 113 D CB -0.222 40.602 40.800 0.040 0.000 1.091 113 D HN 0.914 9.304 8.370 0.033 0.000 0.429 114 G N -6.755 102.112 108.800 0.112 0.000 2.175 114 G HA2 -0.498 3.596 3.960 0.224 0.000 0.265 114 G HA3 -0.498 3.551 3.960 0.149 0.000 0.265 114 G C -0.926 174.153 174.900 0.298 0.000 0.979 114 G CA 0.590 45.802 45.100 0.187 0.000 0.663 114 G HN 0.170 8.517 8.290 0.095 0.000 0.533 115 K N -1.088 119.437 120.400 0.207 0.000 2.164 115 K HA 0.498 5.155 4.320 0.422 -0.084 0.258 115 K C -1.798 174.775 176.600 -0.045 0.000 0.951 115 K CA -1.814 54.598 56.287 0.209 0.000 0.844 115 K CB 2.292 34.869 32.500 0.129 0.000 1.099 115 K HN -0.596 7.545 8.250 0.124 0.184 0.435 116 L N 5.427 126.465 121.223 -0.309 0.000 2.363 116 L HA 0.107 4.095 4.340 -0.587 0.000 0.286 116 L C -1.817 174.945 176.870 -0.180 0.000 1.106 116 L CA -0.132 54.353 54.840 -0.592 0.000 0.859 116 L CB 0.476 41.728 42.059 -1.345 0.000 1.223 116 L HN 0.577 8.810 8.230 0.006 0.000 0.446 117 V N 9.575 129.415 119.914 -0.123 0.000 2.348 117 V HA 0.151 4.437 4.120 0.023 -0.152 0.270 117 V C -0.952 175.115 176.094 -0.045 0.000 1.037 117 V CA -0.237 62.042 62.300 -0.034 0.000 0.872 117 V CB 0.457 32.262 31.823 -0.030 0.000 1.002 117 V HN 0.943 9.032 8.190 -0.168 0.000 0.464 118 V N 9.800 129.719 119.914 0.008 0.000 2.288 118 V HA 0.159 4.415 4.120 -0.052 -0.168 0.266 118 V C -1.021 175.049 176.094 -0.040 0.000 1.048 118 V CA -0.851 61.442 62.300 -0.012 0.000 0.842 118 V CB -0.113 31.745 31.823 0.059 0.000 1.064 118 V HN 1.076 9.314 8.190 0.080 0.000 0.472 119 E N 7.734 127.903 120.200 -0.052 0.000 1.936 119 E HA 0.439 4.912 4.350 -0.072 -0.166 0.267 119 E C -0.496 176.054 176.600 -0.083 0.000 1.076 119 E CA -0.984 55.378 56.400 -0.063 0.000 0.870 119 E CB -0.170 29.505 29.700 -0.041 0.000 1.093 119 E HN 0.088 8.420 8.360 -0.047 0.000 0.411 120 C N 4.092 123.295 119.300 -0.162 0.000 2.405 120 C HA 0.950 5.515 4.460 -0.117 -0.175 0.365 120 C C -1.672 173.200 174.990 -0.197 0.000 1.233 120 C CA -2.590 56.288 59.018 -0.233 0.000 2.230 120 C CB 2.284 29.723 27.740 -0.503 0.000 2.443 120 C HN 1.035 9.156 8.230 -0.182 0.000 0.556 121 V N 4.764 124.644 119.914 -0.058 0.000 2.668 121 V HA 0.714 5.047 4.120 0.062 -0.176 0.304 121 V C -1.099 175.106 176.094 0.186 0.000 1.071 121 V CA -1.865 60.469 62.300 0.058 0.000 0.894 121 V CB 4.038 35.890 31.823 0.048 0.000 1.008 121 V HN 0.671 8.850 8.190 -0.019 0.000 0.425 122 M N 9.769 129.557 119.600 0.313 0.000 2.074 122 M HA -0.120 4.526 4.480 0.277 0.000 0.259 122 M C -0.805 175.565 176.300 0.116 0.000 1.079 122 M CA 2.602 58.054 55.300 0.253 0.000 1.119 122 M CB 0.503 33.249 32.600 0.244 0.000 1.297 122 M HN 0.654 9.146 8.290 0.337 0.000 0.416 123 N N -5.221 113.534 118.700 0.092 0.000 3.296 123 N HA -0.044 4.727 4.740 0.051 0.000 0.266 123 N C 1.155 176.697 175.510 0.053 0.000 0.984 123 N CA 0.446 53.528 53.050 0.052 0.000 1.228 123 N CB -0.304 38.195 38.487 0.019 0.000 1.239 123 N HN -0.329 8.124 8.380 0.121 0.000 1.043 124 N N 0.259 118.988 118.700 0.050 0.000 2.336 124 N HA -0.059 4.706 4.740 0.042 0.000 0.177 124 N C -0.974 174.578 175.510 0.070 0.000 1.018 124 N CA 1.214 54.294 53.050 0.049 0.000 0.878 124 N CB 0.835 39.343 38.487 0.035 0.000 0.997 124 N HN -0.100 8.306 8.380 0.043 0.000 0.433 125 V N 0.935 120.909 119.914 0.099 0.000 2.461 125 V HA 0.061 4.239 4.120 0.098 0.000 0.275 125 V C -1.000 175.206 176.094 0.187 0.000 1.047 125 V CA 0.362 62.741 62.300 0.131 0.000 0.955 125 V CB 0.743 32.643 31.823 0.129 0.000 0.988 125 V HN -0.233 8.013 8.190 0.094 0.000 0.471 126 T N 3.667 118.300 114.554 0.130 0.000 2.940 126 T HA 0.716 5.252 4.350 0.017 -0.176 0.288 126 T C -0.909 173.817 174.700 0.044 0.000 1.033 126 T CA -2.751 59.382 62.100 0.056 0.000 1.033 126 T CB 2.192 71.075 68.868 0.024 0.000 1.079 126 T HN -0.246 8.059 8.240 0.108 0.000 0.496 127 C N -0.207 119.025 119.300 -0.112 0.000 2.482 127 C HA 0.711 5.356 4.460 0.055 -0.153 0.317 127 C C -1.276 173.663 174.990 -0.084 0.000 1.197 127 C CA -2.611 56.381 59.018 -0.042 0.000 1.432 127 C CB 2.777 30.543 27.740 0.045 0.000 2.062 127 C HN 0.703 8.809 8.230 -0.207 0.000 0.471 128 T N 8.673 123.201 114.554 -0.043 0.000 2.929 128 T HA 0.332 4.773 4.350 -0.061 -0.128 0.331 128 T C -1.075 173.578 174.700 -0.079 0.000 1.120 128 T CA 0.111 62.179 62.100 -0.053 0.000 0.973 128 T CB -0.070 68.781 68.868 -0.029 0.000 1.036 128 T HN 0.846 9.082 8.240 -0.007 0.000 0.502 129 R N 7.016 127.452 120.500 -0.106 0.000 2.255 129 R HA 0.323 4.704 4.340 -0.234 -0.181 0.326 129 R C -1.588 174.652 176.300 -0.100 0.000 0.986 129 R CA -1.310 54.677 56.100 -0.188 0.000 0.847 129 R CB 1.809 31.934 30.300 -0.292 0.000 1.111 129 R HN 0.528 8.648 8.270 -0.082 0.100 0.452 130 I N 4.823 125.308 120.570 -0.141 0.000 2.331 130 I HA 0.029 4.223 4.170 0.041 0.000 0.292 130 I C -1.465 174.624 176.117 -0.046 0.000 0.998 130 I CA -1.448 59.832 61.300 -0.033 0.000 1.267 130 I CB 0.348 38.334 38.000 -0.022 0.000 1.386 130 I HN 0.011 7.991 8.210 -0.203 0.109 0.476 131 Y N 7.258 127.555 120.300 -0.006 0.000 2.341 131 Y HA 0.351 5.128 4.550 0.070 -0.185 0.338 131 Y C -1.064 174.965 175.900 0.214 0.000 0.965 131 Y CA -2.047 56.101 58.100 0.080 0.000 1.108 131 Y CB 2.721 41.224 38.460 0.073 0.000 1.180 131 Y HN 0.606 9.055 8.280 0.281 0.000 0.458 132 E N 1.801 122.209 120.200 0.346 0.000 2.266 132 E HA 0.354 4.900 4.350 0.327 0.000 0.277 132 E C -0.758 176.003 176.600 0.268 0.000 1.018 132 E CA -1.814 54.761 56.400 0.292 0.000 0.840 132 E CB 2.055 31.841 29.700 0.144 0.000 1.082 132 E HN 0.751 9.174 8.360 0.273 0.101 0.395 133 K N 4.450 124.926 120.400 0.126 0.000 2.383 133 K HA 0.060 4.144 4.320 -0.630 -0.142 0.286 133 K C -0.194 176.273 176.600 -0.223 0.000 1.051 133 K CA 0.455 56.543 56.287 -0.332 0.000 0.974 133 K CB 0.680 32.858 32.500 -0.536 0.000 0.968 133 K HN 0.341 8.715 8.250 0.208 0.000 0.475 134 V N 10.079 129.842 119.914 -0.252 0.000 2.267 134 V HA -0.039 4.018 4.120 -0.106 0.000 0.254 134 V C -1.897 174.084 176.094 -0.188 0.000 1.144 134 V CA 0.037 62.243 62.300 -0.158 0.000 0.992 134 V CB -1.146 30.616 31.823 -0.102 0.000 1.199 134 V HN 0.726 8.709 8.190 -0.345 0.000 0.493 135 E N 0.000 120.104 120.200 -0.160 0.000 2.725 135 E HA 0.000 4.277 4.350 -0.121 0.000 0.291 135 E CA 0.000 56.320 56.400 -0.134 0.000 0.976 135 E CB 0.000 29.602 29.700 -0.164 0.000 0.812 135 E HN 0.000 8.277 8.360 -0.138 0.000 0.440