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 1ax3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIAEPLQNEI GEEVFVSPIT GEIHPITDVP DQVFSGKMMG DGFAILPSEG DATA SEQUENCE IVVSPVRGKI LNVFPTKHAI GLQSDGGREI LIHFGIDTVS LKGEGFTSFV DATA SEQUENCE SEGDRVEPGQ KLLEVDLDAV KPNVPSLMTP IVFTNLAEGE TVSIKASGSV DATA SEQUENCE NREQEDIVKI EK 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 4.474 4.480 -0.009 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 I N 2.527 123.089 120.570 -0.012 0.000 2.382 2 I HA 0.077 4.238 4.170 -0.015 0.000 0.297 2 I C -0.714 175.392 176.117 -0.018 0.000 1.172 2 I CA -1.613 59.678 61.300 -0.015 0.000 1.825 2 I CB -2.535 35.457 38.000 -0.014 0.000 1.509 2 I HN -0.276 7.927 8.210 -0.011 0.000 0.842 3 A N 6.761 129.570 122.820 -0.018 0.000 2.993 3 A HA -0.134 4.175 4.320 -0.019 0.000 0.281 3 A C 0.198 177.767 177.584 -0.026 0.000 1.847 3 A CA 0.144 52.169 52.037 -0.020 0.000 1.470 3 A CB -1.039 17.950 19.000 -0.019 0.000 1.028 3 A HN 0.204 8.296 8.150 -0.017 0.048 0.604 4 E N 3.581 123.765 120.200 -0.028 0.000 2.114 4 E HA -0.336 3.992 4.350 -0.037 0.000 0.199 4 E C 0.017 176.593 176.600 -0.040 0.000 1.008 4 E CA 3.188 59.567 56.400 -0.035 0.000 0.810 4 E CB -1.653 28.026 29.700 -0.035 0.000 0.739 4 E HN -0.119 8.197 8.360 -0.025 0.029 0.456 5 P HA -0.052 4.342 4.420 -0.043 0.000 0.277 5 P C -1.271 176.008 177.300 -0.036 0.000 1.617 5 P CA -0.228 62.850 63.100 -0.037 0.000 0.829 5 P CB -1.407 30.274 31.700 -0.030 0.000 1.774 6 L N 0.559 121.758 121.223 -0.040 0.000 2.511 6 L HA -0.072 4.249 4.340 -0.032 0.000 0.239 6 L C -0.361 176.482 176.870 -0.045 0.000 1.400 6 L CA -0.740 54.077 54.840 -0.038 0.000 1.226 6 L CB -1.298 40.738 42.059 -0.038 0.000 1.475 6 L HN 0.241 8.341 8.230 -0.043 0.104 0.428 7 Q N 1.593 121.367 119.800 -0.043 0.000 2.033 7 Q HA -0.130 4.292 4.340 -0.059 -0.117 0.196 7 Q C 0.574 176.551 176.000 -0.038 0.000 0.970 7 Q CA 1.943 57.718 55.803 -0.046 0.000 0.828 7 Q CB 0.843 29.556 28.738 -0.042 0.000 0.895 7 Q HN 0.314 8.486 8.270 -0.037 0.076 0.440 8 N N -3.386 115.296 118.700 -0.029 0.000 4.753 8 N HA -0.320 4.408 4.740 -0.019 0.000 0.349 8 N C -0.010 175.490 175.510 -0.018 0.000 1.769 8 N CA 0.441 53.478 53.050 -0.022 0.000 2.863 8 N CB 0.140 38.614 38.487 -0.021 0.000 0.423 8 N HN -0.108 8.255 8.380 -0.028 0.000 0.781 9 E N 2.305 122.498 120.200 -0.012 0.000 2.008 9 E HA -0.232 4.113 4.350 -0.010 0.000 0.191 9 E C 0.859 177.455 176.600 -0.005 0.000 0.986 9 E CA 2.278 58.673 56.400 -0.008 0.000 0.807 9 E CB 0.032 29.728 29.700 -0.006 0.000 0.766 9 E HN 0.310 8.663 8.360 -0.011 0.000 0.450 10 I N 1.556 122.124 120.570 -0.003 0.000 2.882 10 I HA 0.102 4.425 4.170 0.005 -0.149 0.276 10 I C -0.229 175.888 176.117 0.001 0.000 1.096 10 I CA -2.409 58.893 61.300 0.002 0.000 1.872 10 I CB -1.176 36.826 38.000 0.005 0.000 1.383 10 I HN -0.246 7.961 8.210 -0.004 0.000 0.758 11 G N 4.772 113.569 108.800 -0.006 0.000 3.353 11 G HA2 -0.051 4.024 3.960 -0.019 0.000 0.247 11 G HA3 -0.051 4.007 3.960 -0.027 -0.114 0.247 11 G C -2.020 172.878 174.900 -0.003 0.000 1.025 11 G CA -0.084 45.007 45.100 -0.015 0.000 1.863 11 G HN 0.070 8.262 8.290 -0.007 0.094 0.635 12 E N 0.907 121.119 120.200 0.020 0.000 2.546 12 E HA 0.292 4.687 4.350 0.075 0.000 0.227 12 E C -1.085 175.555 176.600 0.067 0.000 1.009 12 E CA -1.600 54.834 56.400 0.056 0.000 0.813 12 E CB 0.690 30.425 29.700 0.058 0.000 1.269 12 E HN -0.248 8.030 8.360 0.017 0.092 0.432 13 E N 7.487 127.729 120.200 0.070 0.000 2.222 13 E HA 0.000 4.380 4.350 0.050 0.000 0.312 13 E C -0.719 175.969 176.600 0.145 0.000 1.263 13 E CA -0.784 55.660 56.400 0.073 0.000 1.356 13 E CB -1.934 27.781 29.700 0.026 0.000 1.180 13 E HN 0.739 9.127 8.360 0.047 0.000 0.494 14 V N -2.433 117.552 119.914 0.117 0.000 5.175 14 V HA -0.426 3.739 4.120 0.074 0.000 0.279 14 V C -1.803 174.373 176.094 0.135 0.000 0.571 14 V CA 1.555 63.915 62.300 0.099 0.000 0.694 14 V CB -1.444 30.419 31.823 0.067 0.000 0.525 14 V HN 0.393 8.576 8.190 0.086 0.058 1.093 15 F N 0.724 120.692 119.950 0.030 0.000 2.686 15 F HA 0.263 4.958 4.527 0.079 -0.121 0.365 15 F C -1.225 174.607 175.800 0.054 0.000 1.196 15 F CA -1.884 56.148 58.000 0.053 0.000 1.198 15 F CB 1.285 40.309 39.000 0.040 0.000 1.454 15 F HN -0.563 7.865 8.300 0.241 0.016 0.539 16 V N 2.637 122.638 119.914 0.146 0.000 2.276 16 V HA 0.251 4.596 4.120 0.162 -0.128 0.249 16 V C 0.373 176.564 176.094 0.161 0.000 1.160 16 V CA -1.398 60.983 62.300 0.135 0.000 1.042 16 V CB -1.746 30.113 31.823 0.060 0.000 1.224 16 V HN 0.500 8.598 8.190 0.016 0.101 0.496 17 S N 8.086 123.971 115.700 0.309 0.000 4.273 17 S HA -0.284 4.541 4.470 0.592 0.000 0.512 17 S C -0.013 174.702 174.600 0.192 0.000 1.063 17 S CA 0.630 59.032 58.200 0.338 0.000 0.904 17 S CB 1.023 64.363 63.200 0.232 0.000 0.778 17 S HN -0.130 8.365 8.310 0.347 0.023 0.467 18 P HA 0.068 4.499 4.420 0.042 0.015 0.220 18 P C -1.312 176.043 177.300 0.091 0.000 1.152 18 P CA 1.605 64.757 63.100 0.087 0.000 0.812 18 P CB 0.782 32.513 31.700 0.051 0.000 0.792 19 I N -6.003 114.642 120.570 0.125 0.000 3.095 19 I HA 0.304 4.519 4.170 0.075 0.000 0.310 19 I C -0.758 175.418 176.117 0.098 0.000 1.196 19 I CA -2.117 59.246 61.300 0.105 0.000 0.985 19 I CB 3.979 42.059 38.000 0.134 0.000 1.250 19 I HN -0.846 7.465 8.210 0.168 0.000 0.446 20 T N 2.802 117.399 114.554 0.070 0.000 2.829 20 T HA 0.282 4.735 4.350 0.060 -0.068 0.282 20 T C 0.295 175.028 174.700 0.054 0.000 0.990 20 T CA -0.595 61.538 62.100 0.055 0.000 1.028 20 T CB 1.350 70.238 68.868 0.034 0.000 0.951 20 T HN 0.354 8.632 8.240 0.063 0.000 0.460 21 G N 6.945 115.773 108.800 0.047 0.000 2.564 21 G HA2 -0.041 3.941 3.960 0.037 0.000 0.139 21 G HA3 -0.041 4.108 3.960 0.052 -0.159 0.139 21 G C -2.969 171.945 174.900 0.023 0.000 1.147 21 G CA 1.176 46.301 45.100 0.042 0.000 1.031 21 G HN 0.671 8.878 8.290 0.042 0.108 0.482 22 E N 1.423 121.633 120.200 0.016 0.000 2.218 22 E HA 0.589 4.998 4.350 -0.102 -0.121 0.263 22 E C -1.190 175.284 176.600 -0.210 0.000 0.879 22 E CA -2.544 53.800 56.400 -0.093 0.000 0.762 22 E CB 3.113 32.791 29.700 -0.038 0.000 1.166 22 E HN 0.252 8.645 8.360 0.054 0.000 0.415 23 I N 6.694 127.119 120.570 -0.242 0.000 2.581 23 I HA 0.204 4.576 4.170 0.061 -0.166 0.288 23 I C -0.881 174.949 176.117 -0.477 0.000 1.047 23 I CA 0.485 61.692 61.300 -0.155 0.000 1.374 23 I CB 1.193 39.147 38.000 -0.076 0.000 1.423 23 I HN 0.591 8.576 8.210 -0.203 0.103 0.549 24 H N 5.254 124.395 119.070 0.117 0.000 2.894 24 H HA 0.510 5.096 4.556 0.050 0.000 0.367 24 H C -2.958 172.439 175.328 0.114 0.000 1.144 24 H CA -2.489 53.609 56.048 0.083 0.000 1.180 24 H CB 2.661 32.465 29.762 0.069 0.000 1.758 24 H HN 0.971 9.274 8.280 0.205 0.100 0.541 25 P HA -0.009 4.500 4.420 0.149 0.000 0.266 25 P C 0.470 177.881 177.300 0.185 0.000 1.193 25 P CA 0.508 63.702 63.100 0.156 0.000 0.770 25 P CB 0.663 32.424 31.700 0.102 0.000 0.836 26 I N 2.509 123.197 120.570 0.198 0.000 2.236 26 I HA -0.464 3.821 4.170 0.192 0.000 0.249 26 I C 1.217 177.427 176.117 0.155 0.000 1.102 26 I CA 3.545 64.959 61.300 0.189 0.000 1.365 26 I CB 0.187 38.308 38.000 0.201 0.000 1.051 26 I HN 0.570 8.905 8.210 0.208 0.000 0.420 27 T N -3.196 111.432 114.554 0.125 0.000 2.778 27 T HA -0.399 4.212 4.350 0.093 -0.205 0.269 27 T C 1.536 176.286 174.700 0.084 0.000 1.050 27 T CA 3.034 65.191 62.100 0.095 0.000 1.137 27 T CB -1.165 67.748 68.868 0.074 0.000 0.860 27 T HN -0.132 8.162 8.240 0.121 0.018 0.468 28 D N 1.501 121.955 120.400 0.089 0.000 2.350 28 D HA -0.066 4.596 4.640 0.036 0.000 0.216 28 D C 0.447 176.777 176.300 0.050 0.000 0.968 28 D CA 1.589 55.622 54.000 0.055 0.000 0.894 28 D CB -0.249 40.578 40.800 0.046 0.000 0.909 28 D HN -0.276 8.016 8.370 0.111 0.144 0.520 29 V N 1.017 120.988 119.914 0.095 0.000 2.585 29 V HA -0.046 4.121 4.120 0.079 0.000 0.296 29 V C -0.895 175.266 176.094 0.112 0.000 1.035 29 V CA -1.167 61.205 62.300 0.118 0.000 1.084 29 V CB 0.145 32.089 31.823 0.203 0.000 0.953 29 V HN -0.368 7.726 8.190 0.120 0.168 0.483 30 P HA 0.056 4.502 4.420 0.044 0.000 0.226 30 P C -1.722 175.624 177.300 0.076 0.000 1.783 30 P CA -0.029 63.109 63.100 0.063 0.000 0.980 30 P CB -1.535 30.189 31.700 0.041 0.000 1.967 31 D N 0.746 121.190 120.400 0.072 0.000 2.812 31 D HA 0.018 4.640 4.640 -0.030 0.000 0.210 31 D C -0.673 175.582 176.300 -0.075 0.000 1.260 31 D CA -0.351 53.644 54.000 -0.010 0.000 0.817 31 D CB 2.664 43.463 40.800 -0.001 0.000 1.694 31 D HN -0.302 8.051 8.370 0.084 0.068 0.530 32 Q N 3.071 122.803 119.800 -0.113 0.000 2.045 32 Q HA -0.368 3.941 4.340 -0.053 0.000 0.206 32 Q C 1.644 177.554 176.000 -0.150 0.000 0.991 32 Q CA 3.950 59.692 55.803 -0.101 0.000 0.851 32 Q CB -0.179 28.505 28.738 -0.091 0.000 0.911 32 Q HN 0.602 8.808 8.270 -0.107 0.000 0.418 33 V N -0.941 118.792 119.914 -0.302 0.000 2.231 33 V HA -0.420 3.575 4.120 -0.209 0.000 0.248 33 V C 1.957 177.902 176.094 -0.248 0.000 1.054 33 V CA 3.112 65.196 62.300 -0.360 0.000 1.015 33 V CB -0.582 30.879 31.823 -0.603 0.000 0.638 33 V HN -0.444 7.567 8.190 -0.351 -0.031 0.444 34 F N -3.161 116.773 119.950 -0.027 0.000 2.075 34 F HA -0.264 4.255 4.527 -0.013 0.000 0.297 34 F C 2.868 178.678 175.800 0.016 0.000 1.113 34 F CA 1.304 59.298 58.000 -0.010 0.000 1.218 34 F CB -1.110 37.884 39.000 -0.010 0.000 0.984 34 F HN 0.144 8.308 8.300 -0.926 -0.419 0.472 35 S N 0.520 116.312 115.700 0.153 0.000 2.374 35 S HA -0.284 4.457 4.470 0.129 -0.194 0.227 35 S C 2.637 177.281 174.600 0.073 0.000 1.037 35 S CA 3.199 61.460 58.200 0.103 0.000 1.024 35 S CB -0.131 63.106 63.200 0.062 0.000 0.861 35 S HN 0.455 8.833 8.310 0.114 0.000 0.456 36 G N -3.675 105.149 108.800 0.040 0.000 3.233 36 G HA2 0.082 4.063 3.960 0.035 0.000 0.227 36 G HA3 0.082 4.047 3.960 0.010 0.000 0.227 36 G C -0.235 174.693 174.900 0.046 0.000 1.175 36 G CA -0.386 44.733 45.100 0.031 0.000 0.781 36 G HN 0.138 8.333 8.290 0.013 0.102 0.542 37 K N -3.497 116.950 120.400 0.079 0.000 3.517 37 K HA -0.650 3.804 4.320 0.136 -0.053 0.320 37 K C 0.328 176.973 176.600 0.075 0.000 0.769 37 K CA 2.784 59.130 56.287 0.098 0.000 1.397 37 K CB -1.215 31.339 32.500 0.091 0.000 1.376 37 K HN 0.407 8.516 8.250 0.101 0.201 0.456 38 M N -1.511 118.111 119.600 0.036 0.000 2.609 38 M HA -0.504 3.981 4.480 0.007 0.000 0.282 38 M C 1.003 177.318 176.300 0.025 0.000 0.429 38 M CA 2.928 58.234 55.300 0.011 0.000 0.773 38 M CB -1.013 31.567 32.600 -0.033 0.000 1.801 38 M HN 0.018 8.175 8.290 0.028 0.150 0.462 39 M N -1.615 118.005 119.600 0.033 0.000 2.492 39 M HA -0.041 4.454 4.480 0.026 0.000 0.262 39 M C -0.054 176.282 176.300 0.060 0.000 1.090 39 M CA 0.679 56.002 55.300 0.038 0.000 1.110 39 M CB 0.831 33.451 32.600 0.033 0.000 1.407 39 M HN 0.140 8.451 8.290 0.035 0.000 0.470 40 G N -2.657 106.193 108.800 0.084 0.000 2.539 40 G HA2 0.065 4.085 3.960 0.100 0.000 0.138 40 G HA3 0.065 4.284 3.960 0.122 -0.186 0.138 40 G C -2.884 172.103 174.900 0.144 0.000 1.148 40 G CA 0.230 45.397 45.100 0.112 0.000 1.057 40 G HN -0.169 8.029 8.290 0.088 0.145 0.511 41 D N 0.566 121.092 120.400 0.210 0.000 2.477 41 D HA 0.475 5.237 4.640 0.202 0.000 0.234 41 D C -1.554 174.989 176.300 0.405 0.000 1.048 41 D CA -2.132 52.020 54.000 0.253 0.000 0.959 41 D CB 3.443 44.377 40.800 0.222 0.000 1.408 41 D HN 0.016 8.534 8.370 0.246 0.000 0.496 42 G N -1.731 107.327 108.800 0.431 0.000 2.360 42 G HA2 0.433 5.020 3.960 1.045 0.000 0.276 42 G HA3 0.433 4.791 3.960 0.395 -0.161 0.276 42 G C -2.613 172.651 174.900 0.607 0.000 1.256 42 G CA 0.231 45.703 45.100 0.620 0.000 0.890 42 G HN -0.277 8.209 8.290 0.327 0.000 0.486 43 F N -4.945 115.141 119.950 0.226 0.000 2.817 43 F HA 0.373 5.059 4.527 0.119 -0.087 0.317 43 F C -3.438 172.424 175.800 0.103 0.000 1.168 43 F CA -1.396 56.690 58.000 0.143 0.000 0.911 43 F CB 1.623 40.696 39.000 0.121 0.000 1.337 43 F HN 0.389 8.845 8.300 0.260 0.000 0.464 44 A N -2.783 120.243 122.820 0.342 0.000 2.340 44 A HA 0.622 5.086 4.320 -0.001 -0.145 0.331 44 A C -2.245 175.499 177.584 0.267 0.000 1.140 44 A CA -2.370 49.768 52.037 0.169 0.000 0.801 44 A CB 2.879 21.977 19.000 0.163 0.000 1.234 44 A HN 0.774 9.182 8.150 0.431 0.000 0.469 45 I N 0.735 121.382 120.570 0.128 0.000 2.465 45 I HA 0.441 4.896 4.170 0.193 -0.169 0.291 45 I C -1.522 174.652 176.117 0.095 0.000 1.014 45 I CA -1.219 60.168 61.300 0.144 0.000 1.093 45 I CB 3.943 42.008 38.000 0.108 0.000 1.267 45 I HN 0.192 8.300 8.210 0.011 0.109 0.431 46 L N 6.939 128.261 121.223 0.166 0.000 2.259 46 L HA 0.692 5.042 4.340 0.018 0.000 0.288 46 L C -2.606 174.297 176.870 0.055 0.000 1.051 46 L CA -3.622 51.281 54.840 0.105 0.000 0.824 46 L CB 2.798 44.982 42.059 0.209 0.000 1.206 46 L HN 0.994 9.231 8.230 0.198 0.112 0.429 47 P HA 0.447 5.007 4.420 0.045 -0.113 0.278 47 P C -1.003 176.315 177.300 0.030 0.000 1.258 47 P CA -0.863 62.247 63.100 0.017 0.000 0.811 47 P CB 1.845 33.546 31.700 0.001 0.000 1.063 48 S N -1.535 114.190 115.700 0.043 0.000 3.148 48 S HA 0.051 4.538 4.470 0.028 0.000 0.246 48 S C 0.357 174.975 174.600 0.030 0.000 1.041 48 S CA 0.179 58.398 58.200 0.033 0.000 0.813 48 S CB 1.864 65.081 63.200 0.027 0.000 0.813 48 S HN 0.454 8.795 8.310 0.053 0.000 0.546 49 E N 4.044 124.262 120.200 0.030 0.000 2.351 49 E HA -0.034 4.313 4.350 -0.005 0.000 0.266 49 E C 1.055 177.661 176.600 0.011 0.000 1.031 49 E CA 0.231 56.636 56.400 0.009 0.000 0.911 49 E CB 0.332 30.032 29.700 -0.000 0.000 0.986 49 E HN -0.759 7.623 8.360 0.036 0.000 0.446 50 G N 5.361 114.144 108.800 -0.029 0.000 3.375 50 G HA2 0.053 3.997 3.960 -0.040 0.000 0.247 50 G HA3 0.053 4.036 3.960 -0.088 -0.076 0.247 50 G C -1.630 173.171 174.900 -0.164 0.000 1.343 50 G CA -0.054 44.999 45.100 -0.078 0.000 1.368 50 G HN 0.701 8.970 8.290 -0.035 0.000 0.549 51 I N 0.609 121.092 120.570 -0.144 0.000 2.512 51 I HA 0.291 4.279 4.170 -0.303 0.000 0.287 51 I C -2.217 173.816 176.117 -0.140 0.000 1.069 51 I CA -0.372 60.805 61.300 -0.205 0.000 1.056 51 I CB 3.546 41.437 38.000 -0.182 0.000 1.229 51 I HN -0.330 7.710 8.210 -0.073 0.126 0.429 52 V N 7.747 127.555 119.914 -0.177 0.000 2.349 52 V HA 0.476 4.717 4.120 -0.010 -0.127 0.284 52 V C -0.550 175.503 176.094 -0.068 0.000 1.014 52 V CA -1.957 60.291 62.300 -0.086 0.000 0.826 52 V CB 0.568 32.307 31.823 -0.141 0.000 1.009 52 V HN 0.735 8.770 8.190 -0.259 0.000 0.431 53 V N 3.548 123.442 119.914 -0.032 0.000 3.556 53 V HA 0.399 4.502 4.120 -0.028 0.000 0.292 53 V C -1.248 174.839 176.094 -0.012 0.000 1.030 53 V CA -3.061 59.225 62.300 -0.022 0.000 1.009 53 V CB 1.493 33.305 31.823 -0.018 0.000 1.242 53 V HN 0.747 8.931 8.190 -0.010 0.000 0.431 54 S N -0.275 115.411 115.700 -0.024 0.000 2.549 54 S HA 0.475 4.910 4.470 -0.057 0.000 0.297 54 S C -1.115 173.415 174.600 -0.116 0.000 1.115 54 S CA -3.120 55.045 58.200 -0.057 0.000 1.059 54 S CB 1.612 64.786 63.200 -0.044 0.000 1.046 54 S HN 0.257 8.398 8.310 -0.018 0.158 0.506 55 P HA -0.062 4.261 4.420 -0.424 -0.158 0.216 55 P C -1.791 175.330 177.300 -0.298 0.000 1.153 55 P CA 1.725 64.503 63.100 -0.536 0.000 0.848 55 P CB 0.516 31.441 31.700 -1.292 0.000 0.787 56 V N -4.436 115.358 119.914 -0.199 0.000 3.012 56 V HA 0.185 4.268 4.120 -0.063 0.000 0.307 56 V C -0.915 175.139 176.094 -0.066 0.000 1.166 56 V CA -2.782 59.464 62.300 -0.090 0.000 0.974 56 V CB 2.338 34.129 31.823 -0.053 0.000 1.040 56 V HN -0.660 7.407 8.190 -0.206 0.000 0.428 57 R N 7.207 127.685 120.500 -0.037 0.000 1.986 57 R HA 0.110 4.429 4.340 -0.034 0.000 0.208 57 R C 1.053 177.340 176.300 -0.022 0.000 1.376 57 R CA 1.607 57.690 56.100 -0.028 0.000 1.075 57 R CB 1.015 31.307 30.300 -0.014 0.000 0.925 57 R HN 0.590 8.844 8.270 -0.027 0.000 0.475 58 G N -0.877 107.915 108.800 -0.013 0.000 5.452 58 G HA2 -0.499 3.474 3.960 -0.003 0.000 0.310 58 G HA3 -0.499 3.715 3.960 -0.005 -0.257 0.310 58 G C -1.717 173.177 174.900 -0.010 0.000 1.392 58 G CA 1.142 46.238 45.100 -0.008 0.000 0.942 58 G HN 0.266 8.549 8.290 -0.010 0.000 0.776 59 K N 0.034 120.425 120.400 -0.016 0.000 2.619 59 K HA 0.522 5.018 4.320 -0.021 -0.189 0.251 59 K C -1.161 175.418 176.600 -0.035 0.000 0.987 59 K CA -2.010 54.264 56.287 -0.022 0.000 0.844 59 K CB 2.362 34.853 32.500 -0.016 0.000 1.237 59 K HN 0.017 8.227 8.250 -0.017 0.029 0.447 60 I N 3.898 124.439 120.570 -0.048 0.000 2.587 60 I HA -0.256 3.867 4.170 -0.079 0.000 0.284 60 I C -0.126 175.945 176.117 -0.075 0.000 1.134 60 I CA -0.557 60.697 61.300 -0.076 0.000 1.410 60 I CB -1.655 36.283 38.000 -0.102 0.000 1.392 60 I HN 0.778 8.814 8.210 -0.042 0.149 0.545 61 L N 9.637 130.813 121.223 -0.078 0.000 2.168 61 L HA 0.056 4.366 4.340 -0.051 0.000 0.203 61 L C -0.074 176.746 176.870 -0.082 0.000 1.078 61 L CA 1.089 55.891 54.840 -0.064 0.000 0.780 61 L CB 1.088 43.118 42.059 -0.048 0.000 0.939 61 L HN 0.586 8.653 8.230 -0.085 0.111 0.451 62 N N -5.043 113.585 118.700 -0.120 0.000 2.598 62 N HA 0.081 4.743 4.740 -0.130 0.000 0.263 62 N C -2.020 173.339 175.510 -0.252 0.000 1.254 62 N CA -0.971 51.993 53.050 -0.142 0.000 0.863 62 N CB 2.322 40.752 38.487 -0.094 0.000 1.586 62 N HN -0.238 7.956 8.380 -0.135 0.105 0.491 63 V N 2.772 122.512 119.914 -0.290 0.000 3.336 63 V HA 0.048 3.640 4.120 -0.880 0.000 0.304 63 V C -1.610 174.247 176.094 -0.395 0.000 1.073 63 V CA -0.803 61.184 62.300 -0.522 0.000 1.074 63 V CB 1.426 33.053 31.823 -0.326 0.000 1.161 63 V HN 0.308 8.381 8.190 -0.194 0.000 0.460 64 F N 0.275 120.180 119.950 -0.076 0.000 2.443 64 F HA 0.262 4.761 4.527 -0.185 -0.083 0.353 64 F C 0.165 175.921 175.800 -0.074 0.000 1.101 64 F CA -2.644 55.281 58.000 -0.125 0.000 1.226 64 F CB -1.065 37.857 39.000 -0.130 0.000 1.140 64 F HN 0.165 7.591 8.300 -1.457 0.000 0.557 65 P HA -0.048 4.425 4.420 0.089 0.000 0.217 65 P C -0.683 176.689 177.300 0.120 0.000 1.154 65 P CA 1.737 64.905 63.100 0.113 0.000 0.841 65 P CB 0.383 32.157 31.700 0.124 0.000 0.788 66 T N -6.895 107.750 114.554 0.153 0.000 3.584 66 T HA 0.254 4.609 4.350 0.009 0.000 0.259 66 T C -0.275 174.400 174.700 -0.041 0.000 1.009 66 T CA -1.998 60.146 62.100 0.072 0.000 1.103 66 T CB 0.164 69.075 68.868 0.072 0.000 1.099 66 T HN -0.455 7.910 8.240 0.209 0.000 0.539 67 K N 1.236 121.582 120.400 -0.090 0.000 3.557 67 K HA -0.470 3.337 4.320 -0.855 0.000 0.292 67 K C -0.456 175.991 176.600 -0.255 0.000 1.167 67 K CA 2.651 58.682 56.287 -0.427 0.000 1.048 67 K CB -1.034 31.191 32.500 -0.457 0.000 1.368 67 K HN 0.347 8.634 8.250 0.061 0.000 0.425 68 H N -5.238 113.692 119.070 -0.234 0.000 2.555 68 H HA -0.050 4.636 4.556 0.216 0.000 0.269 68 H C -1.288 174.076 175.328 0.059 0.000 0.988 68 H CA 1.172 57.180 56.048 -0.067 0.000 1.178 68 H CB 0.308 29.923 29.762 -0.246 0.000 1.373 68 H HN -0.052 8.079 8.280 -0.028 0.132 0.588 69 A N -3.086 119.452 122.820 -0.470 0.000 2.609 69 A HA 0.144 4.484 4.320 -0.127 -0.096 0.291 69 A C -2.626 174.947 177.584 -0.019 0.000 1.096 69 A CA -0.980 50.860 52.037 -0.328 0.000 0.684 69 A CB 2.972 21.532 19.000 -0.733 0.000 1.282 69 A HN -0.540 7.391 8.150 -0.276 0.054 0.412 70 I N -2.142 118.408 120.570 -0.033 0.000 2.984 70 I HA 0.194 4.201 4.170 -0.272 0.000 0.303 70 I C -2.733 173.321 176.117 -0.105 0.000 1.381 70 I CA -1.254 59.952 61.300 -0.158 0.000 0.988 70 I CB 4.756 42.635 38.000 -0.201 0.000 1.307 70 I HN -0.168 8.045 8.210 0.006 0.000 0.460 71 G N 2.688 111.406 108.800 -0.137 0.000 2.478 71 G HA2 0.832 4.926 3.960 -0.078 0.000 0.317 71 G HA3 0.832 4.743 3.960 -0.081 0.000 0.317 71 G C -2.134 172.707 174.900 -0.098 0.000 1.259 71 G CA -1.339 43.704 45.100 -0.094 0.000 0.933 71 G HN 0.546 8.614 8.290 -0.202 0.100 0.478 72 L N 2.249 123.426 121.223 -0.077 0.000 2.256 72 L HA 0.673 5.146 4.340 -0.065 -0.172 0.261 72 L C -1.033 175.819 176.870 -0.031 0.000 1.022 72 L CA -1.572 53.232 54.840 -0.060 0.000 0.828 72 L CB 4.250 46.273 42.059 -0.060 0.000 1.374 72 L HN 0.988 9.055 8.230 -0.078 0.116 0.436 73 Q N -1.719 118.072 119.800 -0.016 0.000 2.320 73 Q HA 0.556 5.095 4.340 0.024 -0.185 0.272 73 Q C -0.390 175.616 176.000 0.009 0.000 1.023 73 Q CA -1.489 54.318 55.803 0.007 0.000 0.855 73 Q CB 4.702 33.442 28.738 0.002 0.000 1.367 73 Q HN -0.102 8.154 8.270 -0.023 0.000 0.406 74 S N 5.297 121.013 115.700 0.028 0.000 2.341 74 S HA -0.249 4.228 4.470 0.012 0.000 0.204 74 S C 0.747 175.357 174.600 0.017 0.000 1.038 74 S CA 3.057 61.271 58.200 0.023 0.000 1.013 74 S CB 0.328 63.553 63.200 0.041 0.000 0.994 74 S HN 0.641 8.978 8.310 0.045 0.000 0.430 75 D N -0.521 119.892 120.400 0.021 0.000 3.203 75 D HA 0.021 4.668 4.640 0.011 0.000 0.249 75 D C -1.512 174.798 176.300 0.017 0.000 1.522 75 D CA 0.876 54.886 54.000 0.016 0.000 1.248 75 D CB 2.090 42.900 40.800 0.017 0.000 1.126 75 D HN 0.047 8.435 8.370 0.030 0.000 0.326 76 G N -2.943 105.870 108.800 0.022 0.000 3.148 76 G HA2 0.187 4.161 3.960 0.022 0.000 0.300 76 G HA3 0.187 4.158 3.960 0.018 0.000 0.300 76 G C -1.090 173.827 174.900 0.029 0.000 2.403 76 G CA 0.458 45.571 45.100 0.023 0.000 0.763 76 G HN -0.302 8.004 8.290 0.026 0.000 0.371 77 G N 2.002 110.826 108.800 0.039 0.000 3.914 77 G HA2 -0.121 3.865 3.960 0.042 0.000 0.187 77 G HA3 -0.121 3.866 3.960 0.044 0.000 0.187 77 G C -2.341 172.600 174.900 0.069 0.000 0.927 77 G CA 1.190 46.318 45.100 0.047 0.000 0.893 77 G HN -0.264 8.292 8.290 0.042 -0.242 0.354 78 R N 3.635 124.185 120.500 0.082 0.000 2.371 78 R HA 0.620 5.206 4.340 0.149 -0.157 0.312 78 R C -2.628 173.744 176.300 0.121 0.000 0.980 78 R CA -1.325 54.854 56.100 0.131 0.000 0.867 78 R CB 2.712 33.106 30.300 0.158 0.000 1.163 78 R HN -0.566 7.745 8.270 0.068 0.000 0.492 79 E N 8.095 128.363 120.200 0.113 0.000 2.166 79 E HA 0.627 5.155 4.350 0.042 -0.153 0.275 79 E C -1.843 174.789 176.600 0.053 0.000 0.941 79 E CA -1.708 54.729 56.400 0.063 0.000 0.784 79 E CB 3.274 32.999 29.700 0.041 0.000 1.115 79 E HN 0.739 9.571 8.360 0.130 -0.395 0.399 80 I N 4.401 124.960 120.570 -0.019 0.000 2.646 80 I HA 0.727 4.908 4.170 -0.262 -0.168 0.299 80 I C -1.852 174.169 176.117 -0.160 0.000 1.036 80 I CA -1.784 59.420 61.300 -0.160 0.000 1.074 80 I CB 3.471 41.372 38.000 -0.165 0.000 1.258 80 I HN 0.966 9.039 8.210 -0.017 0.127 0.430 81 L N 5.858 126.948 121.223 -0.222 0.000 2.362 81 L HA 0.758 5.189 4.340 -0.075 -0.136 0.275 81 L C -2.494 174.276 176.870 -0.166 0.000 0.998 81 L CA -1.384 53.381 54.840 -0.124 0.000 0.820 81 L CB 4.126 46.150 42.059 -0.058 0.000 1.270 81 L HN 0.933 8.834 8.230 -0.370 0.107 0.415 82 I N 4.545 125.081 120.570 -0.058 0.000 2.646 82 I HA 0.638 4.875 4.170 -0.142 -0.152 0.299 82 I C -1.535 174.675 176.117 0.155 0.000 1.036 82 I CA -1.540 59.739 61.300 -0.035 0.000 1.074 82 I CB 3.804 41.794 38.000 -0.017 0.000 1.258 82 I HN 0.632 8.837 8.210 -0.009 0.000 0.430 83 H N 3.864 122.861 119.070 -0.123 0.000 2.771 83 H HA 0.555 5.338 4.556 0.129 -0.150 0.361 83 H C -1.563 173.798 175.328 0.055 0.000 1.108 83 H CA -1.388 54.662 56.048 0.003 0.000 1.201 83 H CB 4.063 33.759 29.762 -0.110 0.000 1.681 83 H HN 0.448 8.706 8.280 -0.036 0.000 0.534 84 F N 4.544 124.543 119.950 0.081 0.000 2.332 84 F HA 0.012 4.586 4.527 0.078 0.000 0.368 84 F C -0.931 174.991 175.800 0.203 0.000 1.110 84 F CA -1.589 56.502 58.000 0.151 0.000 1.087 84 F CB 1.827 40.997 39.000 0.283 0.000 1.235 84 F HN 0.789 9.248 8.300 0.265 0.000 0.470 85 G N 8.805 117.389 108.800 -0.361 0.000 2.806 85 G HA2 -0.358 3.595 3.960 -0.182 0.000 0.236 85 G HA3 -0.358 3.575 3.960 -0.045 0.000 0.236 85 G C -1.315 173.611 174.900 0.042 0.000 1.387 85 G CA -0.155 44.869 45.100 -0.126 0.000 0.884 85 G HN 0.254 8.175 8.290 -0.614 0.000 0.560 86 I N 0.719 121.324 120.570 0.058 0.000 2.530 86 I HA 0.192 4.455 4.170 0.156 0.000 0.297 86 I C -0.331 175.818 176.117 0.053 0.000 1.011 86 I CA -2.066 59.291 61.300 0.095 0.000 1.107 86 I CB 1.370 39.424 38.000 0.090 0.000 1.285 86 I HN 0.179 8.409 8.210 0.033 0.000 0.436 87 D N 0.380 120.795 120.400 0.025 0.000 3.079 87 D HA -0.366 4.249 4.640 -0.043 0.000 0.214 87 D C 0.597 176.863 176.300 -0.058 0.000 1.145 87 D CA 1.934 55.921 54.000 -0.022 0.000 0.958 87 D CB -0.044 40.757 40.800 0.002 0.000 1.117 87 D HN 0.676 9.076 8.370 0.050 0.000 0.416 88 T N -4.428 110.085 114.554 -0.068 0.000 2.904 88 T HA -0.278 4.061 4.350 -0.018 0.000 0.267 88 T C 1.319 175.839 174.700 -0.300 0.000 1.059 88 T CA 3.816 65.865 62.100 -0.085 0.000 1.137 88 T CB -0.514 68.418 68.868 0.107 0.000 0.879 88 T HN 0.281 8.439 8.240 -0.048 0.053 0.467 89 V N 2.202 121.806 119.914 -0.516 0.000 2.282 89 V HA -0.355 3.374 4.120 -0.652 0.000 0.249 89 V C 1.633 177.567 176.094 -0.268 0.000 1.057 89 V CA 3.460 65.374 62.300 -0.642 0.000 1.032 89 V CB -0.724 30.559 31.823 -0.900 0.000 0.645 89 V HN 0.227 8.098 8.190 -0.501 0.019 0.447 90 S N 0.050 115.641 115.700 -0.181 0.000 2.368 90 S HA -0.327 4.093 4.470 -0.084 0.000 0.225 90 S C 1.373 175.922 174.600 -0.085 0.000 1.030 90 S CA 2.912 61.053 58.200 -0.099 0.000 0.999 90 S CB -0.287 62.876 63.200 -0.063 0.000 0.844 90 S HN -0.320 7.779 8.310 -0.186 0.100 0.459 91 L N -0.778 120.390 121.223 -0.092 0.000 2.633 91 L HA -0.085 4.232 4.340 -0.039 0.000 0.235 91 L C -0.963 175.845 176.870 -0.104 0.000 1.163 91 L CA -0.216 54.584 54.840 -0.068 0.000 0.859 91 L CB -0.324 41.717 42.059 -0.030 0.000 0.973 91 L HN -0.260 7.726 8.230 -0.105 0.181 0.451 92 K N -4.572 115.742 120.400 -0.143 0.000 3.016 92 K HA -0.411 3.896 4.320 -0.140 -0.071 0.262 92 K C -0.411 176.056 176.600 -0.221 0.000 1.043 92 K CA 0.788 56.988 56.287 -0.144 0.000 0.761 92 K CB -3.026 29.426 32.500 -0.080 0.000 1.230 92 K HN -0.170 7.771 8.250 -0.152 0.218 0.485 93 G N -3.693 104.853 108.800 -0.423 0.000 2.283 93 G HA2 -0.490 2.508 3.960 -1.604 0.000 0.280 93 G HA3 -0.490 2.973 3.960 -0.829 0.000 0.280 93 G C -0.494 174.308 174.900 -0.163 0.000 1.029 93 G CA 0.559 45.191 45.100 -0.779 0.000 0.840 93 G HN 0.213 8.232 8.290 -0.417 0.021 0.505 94 E N 1.175 121.356 120.200 -0.032 0.000 1.939 94 E HA -0.373 4.005 4.350 0.047 0.000 0.259 94 E C -0.854 175.855 176.600 0.181 0.000 1.259 94 E CA 1.408 57.847 56.400 0.064 0.000 0.971 94 E CB -1.087 28.632 29.700 0.031 0.000 1.055 94 E HN -0.261 7.910 8.360 -0.080 0.140 0.420 95 G N 1.523 110.456 108.800 0.222 0.000 2.234 95 G HA2 -0.245 3.783 3.960 0.113 0.000 0.153 95 G HA3 -0.245 3.830 3.960 0.191 0.000 0.153 95 G C -1.434 173.600 174.900 0.223 0.000 1.013 95 G CA -0.297 44.924 45.100 0.202 0.000 0.712 95 G HN -0.047 8.333 8.290 0.178 0.016 0.491 96 F N 1.025 120.945 119.950 -0.050 0.000 2.432 96 F HA 0.746 5.207 4.527 -0.109 0.000 0.329 96 F C -0.476 175.263 175.800 -0.102 0.000 1.076 96 F CA -1.942 55.996 58.000 -0.103 0.000 1.018 96 F CB 2.078 40.987 39.000 -0.152 0.000 1.201 96 F HN 0.106 8.585 8.300 0.442 0.087 0.489 97 T N 4.770 119.357 114.554 0.056 0.000 3.109 97 T HA 0.190 4.516 4.350 -0.041 0.000 0.311 97 T C -1.939 172.763 174.700 0.005 0.000 1.011 97 T CA -0.676 61.442 62.100 0.030 0.000 1.026 97 T CB 2.412 71.357 68.868 0.127 0.000 1.047 97 T HN 0.839 9.070 8.240 -0.014 0.000 0.448 98 S N 5.155 120.723 115.700 -0.219 0.000 2.457 98 S HA 0.321 4.713 4.470 -0.131 0.000 0.289 98 S C -0.553 173.798 174.600 -0.415 0.000 1.163 98 S CA -0.407 57.639 58.200 -0.256 0.000 1.078 98 S CB 0.622 63.560 63.200 -0.438 0.000 0.987 98 S HN 0.217 8.383 8.310 -0.239 0.000 0.482 99 F N 3.916 123.860 119.950 -0.010 0.000 2.274 99 F HA 0.079 4.605 4.527 -0.002 0.000 0.288 99 F C 0.735 176.570 175.800 0.059 0.000 1.069 99 F CA 1.565 59.571 58.000 0.011 0.000 1.343 99 F CB 0.846 39.837 39.000 -0.014 0.000 1.089 99 F HN 0.516 8.870 8.300 0.271 0.108 0.517 100 V N -3.385 116.639 119.914 0.182 0.000 2.470 100 V HA 0.055 4.222 4.120 0.079 0.000 0.276 100 V C -0.020 176.156 176.094 0.137 0.000 1.040 100 V CA 0.313 62.691 62.300 0.131 0.000 1.008 100 V CB -0.523 31.363 31.823 0.105 0.000 0.990 100 V HN -0.397 7.959 8.190 0.277 0.000 0.477 101 S N 10.314 126.045 115.700 0.051 0.000 2.979 101 S HA 0.016 4.544 4.470 0.097 0.000 0.210 101 S C -1.350 173.252 174.600 0.003 0.000 1.364 101 S CA -1.125 57.100 58.200 0.041 0.000 1.208 101 S CB -1.118 62.083 63.200 0.001 0.000 1.167 101 S HN 0.475 8.801 8.310 0.026 0.000 0.519 102 E N -0.969 119.217 120.200 -0.024 0.000 1.323 102 E HA -0.362 3.951 4.350 -0.063 0.000 0.168 102 E C 0.688 177.256 176.600 -0.053 0.000 0.945 102 E CA -0.065 56.288 56.400 -0.078 0.000 0.445 102 E CB -1.866 27.723 29.700 -0.186 0.000 1.045 102 E HN -0.538 7.711 8.360 0.013 0.119 0.249 103 G N 0.081 108.863 108.800 -0.030 0.000 3.316 103 G HA2 -0.139 3.806 3.960 -0.024 0.000 0.255 103 G HA3 -0.139 3.812 3.960 -0.014 0.000 0.255 103 G C -0.225 174.660 174.900 -0.025 0.000 0.880 103 G CA -1.731 43.356 45.100 -0.023 0.000 1.956 103 G HN 0.014 8.278 8.290 -0.019 0.015 0.634 104 D N 1.298 121.677 120.400 -0.036 0.000 1.580 104 D HA -0.436 4.353 4.640 -0.048 -0.177 0.625 104 D C 0.647 176.932 176.300 -0.025 0.000 0.627 104 D CA 1.981 55.960 54.000 -0.036 0.000 1.731 104 D CB -0.752 40.027 40.800 -0.035 0.000 0.240 104 D HN -0.125 8.132 8.370 -0.046 0.086 0.217 105 R N 3.168 123.658 120.500 -0.018 0.000 2.507 105 R HA -0.027 4.496 4.340 -0.012 -0.190 0.341 105 R C -0.561 175.734 176.300 -0.008 0.000 0.960 105 R CA 0.529 56.622 56.100 -0.012 0.000 1.032 105 R CB -1.735 28.559 30.300 -0.009 0.000 0.933 105 R HN 0.092 8.351 8.270 -0.018 0.000 0.418 106 V N 1.249 121.159 119.914 -0.007 0.000 3.147 106 V HA 0.346 4.467 4.120 0.001 0.000 0.306 106 V C -0.938 175.155 176.094 -0.001 0.000 1.209 106 V CA -3.038 59.261 62.300 -0.002 0.000 1.023 106 V CB 3.057 34.881 31.823 0.001 0.000 1.059 106 V HN 0.512 8.567 8.190 -0.009 0.129 0.435 107 E N 0.889 121.091 120.200 0.003 0.000 2.318 107 E HA 0.415 4.766 4.350 0.002 0.000 0.265 107 E C -1.481 175.120 176.600 0.001 0.000 1.069 107 E CA -2.981 53.421 56.400 0.003 0.000 0.893 107 E CB -0.536 29.168 29.700 0.006 0.000 1.076 107 E HN 0.341 8.704 8.360 0.005 0.000 0.414 108 P HA -0.352 4.163 4.420 -0.017 -0.105 0.271 108 P C -0.055 177.243 177.300 -0.004 0.000 1.228 108 P CA 1.631 64.727 63.100 -0.008 0.000 0.797 108 P CB 0.369 32.066 31.700 -0.005 0.000 0.914 109 G N -1.753 107.040 108.800 -0.012 0.000 3.181 109 G HA2 -0.529 3.643 3.960 -0.012 0.000 0.322 109 G HA3 -0.529 3.431 3.960 -0.000 0.000 0.322 109 G C -0.183 174.716 174.900 -0.002 0.000 1.246 109 G CA 0.224 45.320 45.100 -0.007 0.000 0.989 109 G HN -0.377 7.897 8.290 -0.027 0.000 0.607 110 Q N 3.151 122.953 119.800 0.004 0.000 2.810 110 Q HA -0.462 3.880 4.340 0.004 0.000 0.213 110 Q C -0.380 175.637 176.000 0.029 0.000 1.337 110 Q CA -0.178 55.633 55.803 0.014 0.000 0.734 110 Q CB -0.517 28.236 28.738 0.025 0.000 0.854 110 Q HN 0.007 8.280 8.270 0.004 0.000 0.368 111 K N 3.841 124.239 120.400 -0.004 0.000 2.365 111 K HA -0.421 4.027 4.320 -0.070 -0.170 0.242 111 K C -0.553 176.110 176.600 0.105 0.000 1.078 111 K CA 1.667 57.938 56.287 -0.026 0.000 1.143 111 K CB -0.351 32.032 32.500 -0.194 0.000 0.735 111 K HN 0.402 8.632 8.250 -0.032 0.000 0.494 112 L N 3.145 124.417 121.223 0.082 0.000 2.084 112 L HA -0.097 4.354 4.340 0.186 0.000 0.202 112 L C 0.136 177.150 176.870 0.239 0.000 1.074 112 L CA 2.031 56.967 54.840 0.160 0.000 0.757 112 L CB 0.982 43.110 42.059 0.114 0.000 0.918 112 L HN 0.628 8.762 8.230 0.014 0.105 0.444 113 L N -7.085 114.196 121.223 0.095 0.000 2.376 113 L HA 0.502 5.124 4.340 0.262 -0.125 0.258 113 L C -2.301 174.477 176.870 -0.154 0.000 1.013 113 L CA -1.624 53.245 54.840 0.049 0.000 0.822 113 L CB 4.996 46.900 42.059 -0.259 0.000 1.388 113 L HN -0.754 7.463 8.230 -0.022 0.000 0.413 114 E N 1.255 121.396 120.200 -0.097 0.000 2.210 114 E HA 0.581 4.834 4.350 -0.389 -0.136 0.266 114 E C -2.101 174.338 176.600 -0.269 0.000 0.883 114 E CA -1.778 54.447 56.400 -0.291 0.000 0.761 114 E CB 3.415 32.897 29.700 -0.364 0.000 1.156 114 E HN 0.884 9.340 8.360 0.159 0.000 0.412 115 V N 1.926 121.613 119.914 -0.378 0.000 2.655 115 V HA 0.529 4.470 4.120 -0.538 -0.144 0.301 115 V C -1.393 174.526 176.094 -0.293 0.000 1.082 115 V CA -2.439 59.536 62.300 -0.542 0.000 0.899 115 V CB 2.206 33.383 31.823 -1.077 0.000 1.014 115 V HN 0.902 8.773 8.190 -0.330 0.121 0.429 116 D N 7.639 127.926 120.400 -0.188 0.000 2.662 116 D HA 0.032 4.633 4.640 -0.066 0.000 0.228 116 D C 0.501 176.779 176.300 -0.037 0.000 1.093 116 D CA -0.600 53.356 54.000 -0.073 0.000 1.075 116 D CB -1.425 39.364 40.800 -0.018 0.000 1.122 116 D HN 0.536 8.795 8.370 -0.185 0.000 0.475 117 L N 2.001 123.206 121.223 -0.030 0.000 2.051 117 L HA -0.550 3.822 4.340 0.053 0.000 0.214 117 L C 1.355 178.241 176.870 0.025 0.000 1.076 117 L CA 3.420 58.276 54.840 0.026 0.000 0.758 117 L CB -0.322 41.764 42.059 0.045 0.000 0.890 117 L HN 0.168 8.307 8.230 -0.057 0.057 0.433 118 D N -1.043 119.365 120.400 0.013 0.000 2.116 118 D HA -0.345 4.304 4.640 0.015 0.000 0.193 118 D C 1.002 177.316 176.300 0.023 0.000 0.998 118 D CA 3.076 57.085 54.000 0.015 0.000 0.836 118 D CB -0.087 40.717 40.800 0.007 0.000 0.951 118 D HN 0.063 8.425 8.370 0.001 0.009 0.449 119 A N -2.919 119.918 122.820 0.028 0.000 1.984 119 A HA -0.065 4.275 4.320 0.032 0.000 0.214 119 A C 2.019 179.638 177.584 0.058 0.000 1.173 119 A CA 2.151 54.211 52.037 0.038 0.000 0.673 119 A CB 0.937 19.960 19.000 0.038 0.000 0.830 119 A HN -0.531 7.927 8.150 0.022 -0.295 0.453 120 V N 0.085 120.046 119.914 0.078 0.000 2.261 120 V HA -0.526 3.678 4.120 0.139 0.000 0.246 120 V C 2.052 178.199 176.094 0.088 0.000 1.047 120 V CA 4.313 66.686 62.300 0.122 0.000 1.015 120 V CB -0.194 31.740 31.823 0.185 0.000 0.642 120 V HN 0.119 8.275 8.190 0.062 0.070 0.446 121 K N -1.023 119.413 120.400 0.061 0.000 2.032 121 K HA -0.361 3.983 4.320 0.040 0.000 0.218 121 K C -0.012 176.609 176.600 0.034 0.000 1.054 121 K CA 4.690 61.001 56.287 0.040 0.000 0.941 121 K CB -3.289 29.226 32.500 0.025 0.000 0.720 121 K HN 0.455 8.630 8.250 0.056 0.109 0.449 122 P HA -0.103 4.329 4.420 0.020 0.000 0.223 122 P C -0.421 176.896 177.300 0.028 0.000 1.144 122 P CA 1.469 64.584 63.100 0.025 0.000 0.783 122 P CB -0.530 31.184 31.700 0.023 0.000 0.771 123 N N -1.989 116.734 118.700 0.038 0.000 2.268 123 N HA 0.171 4.928 4.740 0.028 0.000 0.204 123 N C -0.362 175.171 175.510 0.039 0.000 1.124 123 N CA 0.338 53.411 53.050 0.038 0.000 0.838 123 N CB 1.657 40.173 38.487 0.048 0.000 0.994 123 N HN -0.030 8.209 8.380 0.048 0.170 0.489 124 V N -5.025 114.912 119.914 0.038 0.000 3.007 124 V HA 0.571 4.709 4.120 0.030 0.000 0.311 124 V C -1.667 174.441 176.094 0.023 0.000 1.120 124 V CA -4.175 58.146 62.300 0.035 0.000 0.980 124 V CB 1.098 32.952 31.823 0.052 0.000 1.033 124 V HN -0.466 7.585 8.190 0.036 0.160 0.429 125 P HA 0.084 4.511 4.420 0.010 0.000 0.225 125 P C -0.754 176.552 177.300 0.010 0.000 1.156 125 P CA 0.831 63.938 63.100 0.013 0.000 0.787 125 P CB 0.777 32.486 31.700 0.014 0.000 0.802 126 S N -4.562 111.146 115.700 0.012 0.000 2.537 126 S HA 0.086 4.551 4.470 -0.009 0.000 0.271 126 S C -1.883 172.711 174.600 -0.009 0.000 1.148 126 S CA -0.865 57.335 58.200 -0.001 0.000 0.868 126 S CB 1.512 64.713 63.200 0.002 0.000 1.115 126 S HN -0.746 7.549 8.310 0.020 0.027 0.461 127 L N 3.694 124.896 121.223 -0.034 0.000 2.607 127 L HA 0.198 4.487 4.340 -0.085 0.000 0.228 127 L C -1.427 175.365 176.870 -0.131 0.000 1.123 127 L CA -0.867 53.924 54.840 -0.081 0.000 0.890 127 L CB 0.390 42.410 42.059 -0.065 0.000 1.103 127 L HN 0.711 8.922 8.230 -0.032 0.000 0.468 128 M N -0.200 119.355 119.600 -0.075 0.000 2.408 128 M HA -0.245 4.206 4.480 -0.049 0.000 0.363 128 M C 0.253 176.469 176.300 -0.140 0.000 1.636 128 M CA 0.565 55.824 55.300 -0.068 0.000 1.029 128 M CB -1.658 30.933 32.600 -0.016 0.000 2.068 128 M HN -0.464 7.734 8.290 -0.044 0.065 0.466 129 T N 8.093 122.530 114.554 -0.195 0.000 3.149 129 T HA 0.657 4.960 4.350 -0.282 -0.123 0.373 129 T C -1.913 172.656 174.700 -0.218 0.000 1.364 129 T CA -1.870 60.064 62.100 -0.277 0.000 1.110 129 T CB 0.773 69.368 68.868 -0.455 0.000 1.127 129 T HN 0.614 8.668 8.240 -0.135 0.105 0.576 130 P HA 0.399 4.841 4.420 -0.248 -0.171 0.282 130 P C -1.778 175.285 177.300 -0.394 0.000 1.249 130 P CA -0.795 62.079 63.100 -0.376 0.000 0.806 130 P CB 1.525 32.839 31.700 -0.644 0.000 0.984 131 I N 0.882 121.213 120.570 -0.399 0.000 2.466 131 I HA 0.607 4.683 4.170 -0.427 -0.163 0.289 131 I C -1.324 174.488 176.117 -0.508 0.000 1.026 131 I CA -1.062 59.950 61.300 -0.480 0.000 1.078 131 I CB 3.171 40.863 38.000 -0.512 0.000 1.249 131 I HN 0.745 8.737 8.210 -0.362 0.000 0.429 132 V N 4.275 123.831 119.914 -0.597 0.000 2.769 132 V HA 0.854 5.033 4.120 -0.210 -0.185 0.312 132 V C -1.183 174.439 176.094 -0.787 0.000 1.061 132 V CA -2.653 59.389 62.300 -0.431 0.000 0.931 132 V CB 2.776 34.540 31.823 -0.099 0.000 1.010 132 V HN 0.971 8.826 8.190 -0.559 0.000 0.433 133 F N 3.049 123.054 119.950 0.092 0.000 2.493 133 F HA 0.791 5.538 4.527 0.069 -0.179 0.329 133 F C 0.539 176.384 175.800 0.077 0.000 1.126 133 F CA -1.629 56.424 58.000 0.089 0.000 0.937 133 F CB 2.744 41.822 39.000 0.130 0.000 1.146 133 F HN 1.001 9.398 8.300 0.163 0.000 0.442 134 T N 3.732 118.370 114.554 0.139 0.000 3.000 134 T HA 0.058 4.610 4.350 0.098 -0.143 0.233 134 T C 1.750 176.516 174.700 0.110 0.000 1.036 134 T CA 1.181 63.341 62.100 0.101 0.000 1.333 134 T CB 0.282 69.183 68.868 0.055 0.000 1.048 134 T HN 0.427 8.731 8.240 0.107 0.000 0.425 135 N N 1.706 120.461 118.700 0.092 0.000 2.060 135 N HA -0.289 4.490 4.740 0.064 0.000 0.195 135 N C 1.140 176.704 175.510 0.091 0.000 1.028 135 N CA 1.662 54.758 53.050 0.078 0.000 0.861 135 N CB -0.900 37.625 38.487 0.063 0.000 1.029 135 N HN 0.184 8.613 8.380 0.081 0.000 0.428 136 L N -3.314 117.983 121.223 0.124 0.000 3.833 136 L HA -0.428 3.991 4.340 0.132 0.000 0.447 136 L C -0.416 176.498 176.870 0.074 0.000 1.213 136 L CA -0.023 54.888 54.840 0.118 0.000 0.801 136 L CB -1.886 40.254 42.059 0.134 0.000 1.676 136 L HN -0.192 8.127 8.230 0.148 0.000 0.883 137 A N -3.625 119.233 122.820 0.064 0.000 2.580 137 A HA -0.541 3.804 4.320 0.043 0.000 0.302 137 A C -0.131 177.476 177.584 0.038 0.000 1.494 137 A CA 0.987 53.051 52.037 0.045 0.000 0.822 137 A CB -1.676 17.346 19.000 0.038 0.000 1.016 137 A HN 0.697 8.794 8.150 0.072 0.096 0.429 138 E N -4.506 115.720 120.200 0.043 0.000 2.149 138 E HA -0.524 3.923 4.350 0.045 -0.071 0.191 138 E C 0.150 176.769 176.600 0.032 0.000 1.384 138 E CA 1.077 57.500 56.400 0.038 0.000 0.698 138 E CB -2.738 26.980 29.700 0.031 0.000 1.086 138 E HN 0.211 8.461 8.360 0.052 0.141 0.338 139 G N -4.897 103.924 108.800 0.035 0.000 4.362 139 G HA2 -0.198 3.778 3.960 0.027 0.000 0.220 139 G HA3 -0.198 3.775 3.960 0.021 0.000 0.220 139 G C -1.351 173.562 174.900 0.023 0.000 0.795 139 G CA 0.524 45.640 45.100 0.027 0.000 0.920 139 G HN 0.055 8.371 8.290 0.044 0.000 0.715 140 E N 3.038 123.255 120.200 0.028 0.000 2.104 140 E HA 0.074 4.555 4.350 0.002 -0.131 0.278 140 E C -0.295 176.312 176.600 0.013 0.000 1.127 140 E CA -0.770 55.637 56.400 0.013 0.000 0.897 140 E CB -0.824 28.881 29.700 0.010 0.000 1.043 140 E HN 0.114 8.396 8.360 0.039 0.101 0.410 141 T N 1.403 115.956 114.554 -0.002 0.000 2.884 141 T HA -0.018 4.345 4.350 0.021 0.000 0.298 141 T C -0.228 174.447 174.700 -0.041 0.000 0.998 141 T CA -0.957 61.140 62.100 -0.004 0.000 1.124 141 T CB 1.317 70.179 68.868 -0.009 0.000 0.931 141 T HN 0.664 8.810 8.240 -0.009 0.088 0.531 142 V N 6.113 126.007 119.914 -0.035 0.000 2.223 142 V HA -0.002 4.014 4.120 -0.173 0.000 0.249 142 V C -1.359 174.650 176.094 -0.142 0.000 1.233 142 V CA -1.232 61.005 62.300 -0.104 0.000 1.131 142 V CB -1.157 30.657 31.823 -0.015 0.000 1.298 142 V HN 0.413 8.977 8.190 0.016 -0.364 0.498 143 S N 9.309 124.911 115.700 -0.164 0.000 2.700 143 S HA 0.001 4.394 4.470 -0.130 0.000 0.321 143 S C -0.507 173.947 174.600 -0.244 0.000 1.161 143 S CA -0.426 57.676 58.200 -0.163 0.000 1.078 143 S CB -0.439 62.687 63.200 -0.124 0.000 1.302 143 S HN 0.518 8.735 8.310 -0.156 0.000 0.540 144 I N 7.950 128.352 120.570 -0.280 0.000 2.683 144 I HA -0.352 3.511 4.170 -0.510 0.000 0.286 144 I C -0.078 175.883 176.117 -0.259 0.000 1.175 144 I CA 1.919 62.995 61.300 -0.374 0.000 1.429 144 I CB -0.545 37.218 38.000 -0.395 0.000 1.371 144 I HN -0.047 8.029 8.210 -0.223 0.000 0.569 145 K N 5.680 125.924 120.400 -0.261 0.000 2.266 145 K HA 0.130 4.362 4.320 -0.147 0.000 0.209 145 K C 0.641 177.144 176.600 -0.162 0.000 1.065 145 K CA -0.060 56.119 56.287 -0.180 0.000 0.946 145 K CB 1.262 33.666 32.500 -0.161 0.000 1.069 145 K HN 0.655 8.603 8.250 -0.332 0.103 0.472 146 A N 2.128 124.838 122.820 -0.184 0.000 3.030 146 A HA 0.091 4.344 4.320 -0.110 0.000 0.273 146 A C -0.286 177.203 177.584 -0.159 0.000 1.841 146 A CA -0.343 51.607 52.037 -0.144 0.000 1.479 146 A CB -1.899 17.029 19.000 -0.121 0.000 1.048 146 A HN -0.039 7.856 8.150 -0.227 0.119 0.612 147 S N 2.990 118.607 115.700 -0.139 0.000 4.085 147 S HA -0.071 4.306 4.470 -0.154 0.000 0.189 147 S C -0.210 174.325 174.600 -0.108 0.000 1.392 147 S CA 0.995 59.118 58.200 -0.128 0.000 0.972 147 S CB -0.998 62.142 63.200 -0.100 0.000 1.482 147 S HN 0.232 8.412 8.310 -0.123 0.055 0.446 148 G N 1.998 110.723 108.800 -0.126 0.000 2.485 148 G HA2 -0.030 3.974 3.960 -0.121 0.000 0.182 148 G HA3 -0.030 3.883 3.960 -0.078 0.000 0.182 148 G C -2.313 172.520 174.900 -0.112 0.000 1.172 148 G CA 0.571 45.605 45.100 -0.110 0.000 0.996 148 G HN -0.172 7.967 8.290 -0.141 0.066 0.496 149 S N 1.197 116.856 115.700 -0.068 0.000 2.579 149 S HA 0.181 4.851 4.470 -0.051 -0.230 0.275 149 S C -0.100 174.482 174.600 -0.029 0.000 1.345 149 S CA 0.768 58.942 58.200 -0.043 0.000 1.031 149 S CB 0.600 63.788 63.200 -0.021 0.000 0.892 149 S HN 0.042 8.319 8.310 -0.055 0.000 0.529 150 V N 4.040 123.953 119.914 -0.001 0.000 2.962 150 V HA 0.335 4.464 4.120 0.015 0.000 0.313 150 V C -2.658 173.460 176.094 0.041 0.000 1.099 150 V CA -2.522 59.795 62.300 0.028 0.000 0.971 150 V CB 4.142 36.008 31.823 0.071 0.000 1.028 150 V HN 0.722 8.808 8.190 0.004 0.107 0.430 151 N N 3.558 122.287 118.700 0.049 0.000 2.262 151 N HA 0.286 5.051 4.740 0.042 0.000 0.295 151 N C -1.012 174.536 175.510 0.064 0.000 1.161 151 N CA -0.869 52.208 53.050 0.045 0.000 0.767 151 N CB 4.052 42.556 38.487 0.028 0.000 1.499 151 N HN 0.270 8.682 8.380 0.053 0.000 0.476 152 R N 1.528 122.060 120.500 0.054 0.000 2.756 152 R HA -0.368 4.165 4.340 0.078 -0.146 0.264 152 R C 0.161 176.494 176.300 0.055 0.000 1.026 152 R CA 2.277 58.411 56.100 0.056 0.000 1.121 152 R CB 0.181 30.497 30.300 0.027 0.000 0.999 152 R HN 0.454 8.748 8.270 0.040 0.000 0.449 153 E N -5.542 114.698 120.200 0.066 0.000 3.562 153 E HA -0.469 3.922 4.350 0.069 0.000 0.298 153 E C -0.157 176.485 176.600 0.069 0.000 0.830 153 E CA 1.988 58.425 56.400 0.061 0.000 1.013 153 E CB -1.110 28.610 29.700 0.034 0.000 1.510 153 E HN 0.571 8.894 8.360 0.074 0.082 0.463 154 Q N -1.463 118.383 119.800 0.078 0.000 2.443 154 Q HA -0.024 4.344 4.340 0.047 0.000 0.232 154 Q C -0.372 175.679 176.000 0.084 0.000 1.026 154 Q CA -0.188 55.654 55.803 0.064 0.000 0.924 154 Q CB 0.926 29.693 28.738 0.049 0.000 1.256 154 Q HN -0.981 7.247 8.270 0.084 0.092 0.519 155 E N -0.402 119.829 120.200 0.052 0.000 2.264 155 E HA 0.061 4.456 4.350 0.075 0.000 0.260 155 E C -0.758 175.843 176.600 0.002 0.000 0.961 155 E CA -1.739 54.687 56.400 0.043 0.000 0.834 155 E CB 2.069 31.788 29.700 0.032 0.000 1.230 155 E HN -0.034 8.347 8.360 0.034 0.000 0.412 156 D N -0.289 120.096 120.400 -0.025 0.000 2.708 156 D HA -0.307 4.350 4.640 -0.082 -0.066 0.236 156 D C -0.461 175.779 176.300 -0.100 0.000 1.146 156 D CA 1.441 55.403 54.000 -0.065 0.000 0.662 156 D CB -0.920 39.852 40.800 -0.047 0.000 1.059 156 D HN 0.319 8.592 8.370 -0.011 0.091 0.428 157 I N -8.604 111.886 120.570 -0.134 0.000 2.810 157 I HA 0.037 4.117 4.170 -0.151 0.000 0.262 157 I C -1.699 174.213 176.117 -0.343 0.000 1.131 157 I CA 0.587 61.779 61.300 -0.180 0.000 1.453 157 I CB 0.902 38.849 38.000 -0.088 0.000 1.161 157 I HN -0.087 8.031 8.210 -0.121 0.019 0.444 158 V N -0.610 119.017 119.914 -0.478 0.000 2.888 158 V HA 0.297 4.266 4.120 -0.492 -0.145 0.309 158 V C -1.911 173.900 176.094 -0.472 0.000 1.114 158 V CA -2.639 59.298 62.300 -0.603 0.000 0.940 158 V CB 3.136 34.380 31.823 -0.966 0.000 1.021 158 V HN -0.588 7.331 8.190 -0.452 0.000 0.426 159 K N 7.167 127.366 120.400 -0.335 0.000 2.450 159 K HA 0.296 4.645 4.320 -0.188 -0.141 0.257 159 K C -1.576 174.910 176.600 -0.190 0.000 0.953 159 K CA -1.778 54.380 56.287 -0.215 0.000 0.844 159 K CB 2.201 34.614 32.500 -0.145 0.000 1.103 159 K HN 0.537 8.463 8.250 -0.324 0.129 0.429 160 I N 5.696 126.173 120.570 -0.156 0.000 2.389 160 I HA -0.011 4.244 4.170 -0.138 -0.169 0.295 160 I C -0.177 175.901 176.117 -0.065 0.000 1.117 160 I CA 0.172 61.402 61.300 -0.117 0.000 1.317 160 I CB -0.172 37.772 38.000 -0.093 0.000 1.431 160 I HN 0.524 8.658 8.210 -0.127 0.000 0.521 161 E N 6.916 127.081 120.200 -0.059 0.000 2.408 161 E HA 0.454 4.841 4.350 -0.028 -0.054 0.275 161 E C -1.814 174.770 176.600 -0.026 0.000 0.935 161 E CA -2.456 53.921 56.400 -0.039 0.000 0.775 161 E CB 3.416 33.088 29.700 -0.048 0.000 1.277 161 E HN 0.591 8.909 8.360 -0.070 0.000 0.455 162 K N 0.000 120.390 120.400 -0.016 0.000 2.780 162 K HA 0.000 4.507 4.320 -0.005 -0.189 0.191 162 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 162 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 162 K HN 0.000 8.241 8.250 -0.015 0.000 0.543