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 2jxp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGFKLRGQVS ELPFERVYIT APAGLTIGSD LERVISTHTR AKVVNKAEKS DATA SEQUENCE EAIIQIVHAI REKRILSLSE SGRVREFELV YRVAARLLDA HNAELASLQE DATA SEQUENCE IRLTRILPFL DAQELAKAAE EEMLYKDMQK DAVQQILRQV SAFTSAGLEH DATA SEQUENCE HHHHH 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 4.394 4.480 -0.143 0.000 0.227 1 M C 0.000 176.166 176.300 -0.223 0.000 1.140 1 M CA 0.000 55.181 55.300 -0.198 0.000 0.988 1 M CB 0.000 32.411 32.600 -0.315 0.000 1.302 2 G N 1.146 109.783 108.800 -0.272 0.000 3.399 2 G HA2 -0.177 3.776 3.960 -0.012 0.000 0.685 2 G HA3 -0.177 3.735 3.960 -0.081 0.000 0.685 2 G C -1.710 173.043 174.900 -0.244 0.000 0.952 2 G CA -0.409 44.599 45.100 -0.152 0.000 0.793 2 G HN -0.242 7.871 8.290 -0.295 0.000 0.492 3 F N 1.247 121.197 119.950 0.001 0.000 2.379 3 F HA 0.057 4.584 4.527 0.001 0.000 0.332 3 F C 0.066 175.866 175.800 0.000 0.000 1.096 3 F CA -0.577 57.423 58.000 0.001 0.000 1.105 3 F CB 1.432 40.432 39.000 0.000 0.000 1.189 3 F HN -0.127 8.386 8.300 0.355 0.000 0.515 4 K N 3.495 123.994 120.400 0.165 0.000 2.296 4 K HA 0.214 4.582 4.320 0.079 0.000 0.257 4 K C -1.084 175.568 176.600 0.086 0.000 1.088 4 K CA -0.114 56.228 56.287 0.092 0.000 0.980 4 K CB -0.360 32.170 32.500 0.051 0.000 1.430 4 K HN 0.194 8.549 8.250 0.175 0.000 0.441 5 L N 1.932 123.200 121.223 0.074 0.000 2.585 5 L HA 0.445 4.811 4.340 0.043 0.000 0.260 5 L C 0.434 177.321 176.870 0.027 0.000 1.085 5 L CA -1.110 53.757 54.840 0.045 0.000 0.913 5 L CB 0.819 42.897 42.059 0.032 0.000 1.638 5 L HN 0.284 8.561 8.230 0.079 0.000 0.531 6 R N 1.510 122.019 120.500 0.015 0.000 2.629 6 R HA 0.278 4.623 4.340 0.010 0.000 0.275 6 R C 0.158 176.459 176.300 0.002 0.000 1.719 6 R CA -0.048 56.057 56.100 0.009 0.000 1.472 6 R CB 0.289 30.593 30.300 0.008 0.000 1.237 6 R HN 0.172 8.450 8.270 0.012 0.000 0.589 7 G N 1.996 110.797 108.800 0.001 0.000 2.838 7 G HA2 0.071 4.027 3.960 -0.006 0.000 0.210 7 G HA3 0.071 4.029 3.960 -0.003 0.000 0.210 7 G C -0.520 174.376 174.900 -0.008 0.000 1.153 7 G CA -0.445 44.653 45.100 -0.004 0.000 0.778 7 G HN 0.258 8.551 8.290 0.005 0.000 0.539 8 Q N -1.564 118.232 119.800 -0.007 0.000 2.227 8 Q HA 0.057 4.541 4.340 -0.014 -0.153 0.245 8 Q C -1.161 174.835 176.000 -0.008 0.000 0.926 8 Q CA -0.602 55.195 55.803 -0.011 0.000 0.895 8 Q CB 1.474 30.205 28.738 -0.013 0.000 1.230 8 Q HN -0.916 7.306 8.270 -0.004 0.046 0.450 9 V N 0.917 120.824 119.914 -0.011 0.000 2.436 9 V HA 0.063 4.179 4.120 -0.007 0.000 0.240 9 V C -0.044 176.063 176.094 0.023 0.000 1.040 9 V CA 1.121 63.416 62.300 -0.008 0.000 1.052 9 V CB 1.090 32.888 31.823 -0.043 0.000 0.707 9 V HN 0.182 8.686 8.190 -0.016 -0.323 0.469 10 S N -2.628 113.094 115.700 0.036 0.000 3.022 10 S HA 0.161 4.662 4.470 0.051 0.000 0.247 10 S C -1.750 172.869 174.600 0.031 0.000 0.845 10 S CA -0.117 58.124 58.200 0.069 0.000 1.104 10 S CB 1.330 64.645 63.200 0.192 0.000 1.228 10 S HN -0.478 7.842 8.310 0.018 0.000 0.532 11 E N -0.248 119.949 120.200 -0.006 0.000 2.280 11 E HA -0.027 4.299 4.350 -0.040 0.000 0.264 11 E C -0.942 175.599 176.600 -0.099 0.000 1.064 11 E CA -1.134 55.239 56.400 -0.045 0.000 0.900 11 E CB 1.225 30.902 29.700 -0.039 0.000 1.123 11 E HN -0.600 7.757 8.360 -0.005 0.000 0.418 12 L N -4.405 116.706 121.223 -0.186 0.000 2.359 12 L HA 0.575 4.781 4.340 -0.224 0.000 0.256 12 L C -1.706 174.957 176.870 -0.346 0.000 1.026 12 L CA -3.439 51.203 54.840 -0.329 0.000 0.828 12 L CB -0.226 41.469 42.059 -0.606 0.000 1.406 12 L HN -0.180 7.946 8.230 -0.174 0.000 0.413 13 P HA -0.033 4.336 4.420 -0.086 0.000 0.217 13 P C -0.709 176.537 177.300 -0.090 0.000 1.154 13 P CA 1.460 64.476 63.100 -0.139 0.000 0.841 13 P CB 0.187 31.874 31.700 -0.021 0.000 0.788 14 F N -1.007 118.960 119.950 0.028 0.000 2.468 14 F HA 0.138 4.676 4.527 0.019 0.000 0.356 14 F C -0.417 175.399 175.800 0.027 0.000 1.167 14 F CA -1.678 56.337 58.000 0.024 0.000 1.135 14 F CB -0.844 38.169 39.000 0.022 0.000 1.197 14 F HN -0.508 7.335 8.300 -0.762 0.000 0.569 15 E N 1.072 121.347 120.200 0.125 0.000 2.046 15 E HA -0.249 4.119 4.350 0.029 0.000 0.190 15 E C -0.108 176.564 176.600 0.121 0.000 0.982 15 E CA 1.550 57.996 56.400 0.077 0.000 0.800 15 E CB 0.377 30.106 29.700 0.049 0.000 0.756 15 E HN -0.234 8.199 8.360 0.121 0.000 0.449 16 R N -0.220 120.361 120.500 0.135 0.000 2.248 16 R HA 0.355 4.905 4.340 0.107 -0.146 0.328 16 R C -0.555 175.839 176.300 0.157 0.000 1.067 16 R CA -1.807 54.366 56.100 0.122 0.000 0.924 16 R CB -0.464 29.890 30.300 0.090 0.000 1.013 16 R HN -0.349 8.002 8.270 0.135 0.000 0.454 17 V N 0.125 120.133 119.914 0.157 0.000 2.735 17 V HA 0.693 5.078 4.120 0.152 -0.173 0.310 17 V C -2.275 173.923 176.094 0.172 0.000 1.061 17 V CA -2.356 60.042 62.300 0.164 0.000 0.913 17 V CB 3.774 35.707 31.823 0.183 0.000 1.005 17 V HN -0.207 8.064 8.190 0.135 0.000 0.428 18 Y N 6.449 126.765 120.300 0.027 0.000 2.364 18 Y HA 0.483 5.046 4.550 0.022 0.000 0.340 18 Y C -2.290 173.614 175.900 0.008 0.000 0.975 18 Y CA -2.336 55.774 58.100 0.016 0.000 1.089 18 Y CB 3.307 41.773 38.460 0.010 0.000 1.192 18 Y HN 0.450 8.854 8.280 0.207 0.000 0.454 19 I N 7.443 127.622 120.570 -0.651 0.000 2.460 19 I HA 0.740 4.894 4.170 -0.315 -0.173 0.298 19 I C -1.586 174.066 176.117 -0.776 0.000 0.989 19 I CA -1.930 59.060 61.300 -0.516 0.000 1.173 19 I CB 2.705 40.545 38.000 -0.267 0.000 1.338 19 I HN 0.412 8.227 8.210 -0.658 0.000 0.456 20 T N 8.340 122.656 114.554 -0.398 0.000 2.949 20 T HA 0.314 4.495 4.350 -0.282 0.000 0.300 20 T C -2.121 172.504 174.700 -0.126 0.000 0.988 20 T CA -0.787 61.167 62.100 -0.243 0.000 0.993 20 T CB 1.999 70.822 68.868 -0.074 0.000 0.984 20 T HN 0.311 8.394 8.240 -0.261 0.000 0.442 21 A N 8.470 131.232 122.820 -0.097 0.000 2.318 21 A HA 0.599 4.878 4.320 -0.069 0.000 0.324 21 A C -1.340 176.218 177.584 -0.044 0.000 1.170 21 A CA -3.605 48.394 52.037 -0.063 0.000 0.810 21 A CB 0.412 19.384 19.000 -0.048 0.000 1.198 21 A HN 0.434 8.523 8.150 -0.102 0.000 0.484 22 P HA -0.241 4.157 4.420 -0.036 0.000 0.216 22 P C -0.169 177.124 177.300 -0.012 0.000 1.153 22 P CA 1.689 64.765 63.100 -0.040 0.000 0.848 22 P CB 0.609 32.262 31.700 -0.078 0.000 0.787 23 A N -1.955 120.865 122.820 0.000 0.000 2.571 23 A HA 0.181 4.510 4.320 0.014 0.000 0.274 23 A C -0.269 177.323 177.584 0.014 0.000 1.196 23 A CA -0.905 51.142 52.037 0.016 0.000 0.957 23 A CB 0.105 19.127 19.000 0.037 0.000 1.150 23 A HN -0.159 7.989 8.150 -0.004 0.000 0.539 24 G N -0.888 107.914 108.800 0.003 0.000 2.415 24 G HA2 -0.234 3.720 3.960 -0.010 0.000 0.283 24 G HA3 -0.234 3.727 3.960 0.001 0.000 0.283 24 G C -0.632 174.275 174.900 0.011 0.000 1.014 24 G CA 0.213 45.313 45.100 0.000 0.000 1.323 24 G HN -0.015 8.213 8.290 -0.006 0.059 0.502 25 L N 1.079 122.312 121.223 0.016 0.000 2.399 25 L HA 0.293 4.655 4.340 0.035 0.000 0.265 25 L C 1.788 178.672 176.870 0.024 0.000 1.089 25 L CA -1.097 53.763 54.840 0.033 0.000 0.802 25 L CB 0.969 43.064 42.059 0.060 0.000 1.180 25 L HN -0.578 7.657 8.230 0.008 0.000 0.454 26 T N 0.898 115.466 114.554 0.024 0.000 2.653 26 T HA -0.374 3.974 4.350 -0.003 0.000 0.268 26 T C 1.890 176.600 174.700 0.017 0.000 1.035 26 T CA 3.508 65.612 62.100 0.007 0.000 1.154 26 T CB -0.552 68.305 68.868 -0.017 0.000 0.862 26 T HN 0.338 8.597 8.240 0.031 0.000 0.441 27 I N 1.178 121.776 120.570 0.047 0.000 2.381 27 I HA -0.353 3.852 4.170 0.059 0.000 0.255 27 I C 1.038 177.172 176.117 0.028 0.000 1.140 27 I CA 2.072 63.408 61.300 0.060 0.000 1.404 27 I CB -0.455 37.611 38.000 0.110 0.000 1.075 27 I HN -0.130 8.120 8.210 0.067 0.000 0.433 28 G N -1.504 107.303 108.800 0.012 0.000 2.422 28 G HA2 -0.344 3.604 3.960 -0.019 0.000 0.218 28 G HA3 -0.344 3.604 3.960 -0.020 0.000 0.218 28 G C 1.173 176.066 174.900 -0.011 0.000 1.146 28 G CA 2.311 47.404 45.100 -0.011 0.000 0.769 28 G HN 0.122 8.262 8.290 0.017 0.160 0.547 29 S N 2.807 118.504 115.700 -0.005 0.000 2.371 29 S HA -0.088 4.378 4.470 -0.006 0.000 0.224 29 S C 1.941 176.543 174.600 0.003 0.000 1.029 29 S CA 2.853 61.050 58.200 -0.004 0.000 0.978 29 S CB -0.294 62.903 63.200 -0.005 0.000 0.833 29 S HN -0.187 8.023 8.310 -0.002 0.099 0.466 30 D N 2.525 122.928 120.400 0.006 0.000 2.104 30 D HA -0.301 4.346 4.640 0.011 0.000 0.194 30 D C 2.084 178.392 176.300 0.014 0.000 0.994 30 D CA 3.739 57.747 54.000 0.012 0.000 0.830 30 D CB -0.118 40.692 40.800 0.017 0.000 0.959 30 D HN -0.705 7.668 8.370 0.006 0.000 0.452 31 L N -0.084 121.147 121.223 0.012 0.000 1.989 31 L HA -0.401 3.945 4.340 0.010 0.000 0.211 31 L C 1.128 178.006 176.870 0.013 0.000 1.071 31 L CA 3.761 58.607 54.840 0.010 0.000 0.749 31 L CB -0.211 41.850 42.059 0.004 0.000 0.890 31 L HN 0.065 8.303 8.230 0.013 0.000 0.431 32 E N -1.985 118.219 120.200 0.007 0.000 2.070 32 E HA -0.497 3.862 4.350 0.014 0.000 0.197 32 E C 2.623 179.239 176.600 0.027 0.000 1.004 32 E CA 3.602 60.010 56.400 0.013 0.000 0.805 32 E CB -0.507 29.195 29.700 0.004 0.000 0.744 32 E HN -0.621 7.738 8.360 -0.001 0.000 0.451 33 R N -1.189 119.328 120.500 0.028 0.000 2.066 33 R HA -0.260 4.103 4.340 0.038 0.000 0.232 33 R C 2.925 179.265 176.300 0.068 0.000 1.131 33 R CA 3.100 59.224 56.100 0.040 0.000 0.955 33 R CB -0.054 30.266 30.300 0.034 0.000 0.851 33 R HN -0.769 7.513 8.270 0.020 0.000 0.432 34 V N 1.283 121.233 119.914 0.060 0.000 2.332 34 V HA -0.365 3.849 4.120 0.156 0.000 0.248 34 V C 2.361 178.512 176.094 0.095 0.000 1.055 34 V CA 3.865 66.208 62.300 0.071 0.000 1.038 34 V CB -0.604 31.202 31.823 -0.029 0.000 0.651 34 V HN 0.215 8.428 8.190 0.037 0.000 0.450 35 I N -0.099 120.507 120.570 0.059 0.000 2.142 35 I HA -0.599 3.610 4.170 0.064 0.000 0.240 35 I C 2.469 178.632 176.117 0.077 0.000 1.078 35 I CA 4.717 66.056 61.300 0.065 0.000 1.343 35 I CB -0.453 37.579 38.000 0.054 0.000 1.046 35 I HN 0.430 8.665 8.210 0.042 0.000 0.405 36 S N -1.638 114.100 115.700 0.064 0.000 2.399 36 S HA -0.293 4.380 4.470 0.043 -0.177 0.231 36 S C 1.527 176.156 174.600 0.049 0.000 1.022 36 S CA 2.651 60.881 58.200 0.050 0.000 0.983 36 S CB 0.154 63.378 63.200 0.039 0.000 0.803 36 S HN -0.054 8.291 8.310 0.058 0.000 0.480 37 T N -1.945 112.654 114.554 0.076 0.000 2.894 37 T HA -0.137 4.216 4.350 0.006 0.000 0.258 37 T C 1.292 175.992 174.700 0.000 0.000 1.043 37 T CA 2.567 64.692 62.100 0.041 0.000 1.141 37 T CB 0.628 69.532 68.868 0.060 0.000 0.873 37 T HN -0.485 7.794 8.240 0.103 0.023 0.449 38 H N 0.471 119.542 119.070 0.001 0.000 2.465 38 H HA 0.125 4.679 4.556 -0.003 0.000 0.289 38 H C -0.492 174.828 175.328 -0.013 0.000 1.022 38 H CA 2.746 58.792 56.048 -0.003 0.000 1.340 38 H CB 1.851 31.615 29.762 0.003 0.000 1.437 38 H HN -0.114 8.338 8.280 0.286 0.000 0.539 39 T N -3.659 110.955 114.554 0.099 0.000 2.938 39 T HA 0.209 4.567 4.350 0.014 0.000 0.285 39 T C -0.452 174.249 174.700 0.001 0.000 1.028 39 T CA -2.538 59.578 62.100 0.027 0.000 1.005 39 T CB 2.395 71.263 68.868 -0.001 0.000 1.157 39 T HN -0.135 8.072 8.240 0.113 0.101 0.550 40 R N -0.915 119.567 120.500 -0.030 0.000 2.307 40 R HA -0.099 4.233 4.340 -0.012 0.000 0.199 40 R C -0.102 176.192 176.300 -0.011 0.000 1.000 40 R CA 0.111 56.197 56.100 -0.024 0.000 1.023 40 R CB -0.196 30.079 30.300 -0.041 0.000 0.908 40 R HN 0.510 8.747 8.270 -0.055 0.000 0.473 41 A N -2.085 120.729 122.820 -0.010 0.000 2.346 41 A HA -0.049 4.354 4.320 0.033 -0.064 0.252 41 A C -1.138 176.473 177.584 0.044 0.000 1.089 41 A CA 0.126 52.179 52.037 0.027 0.000 0.797 41 A CB 1.001 20.031 19.000 0.049 0.000 1.047 41 A HN -0.460 7.599 8.150 -0.023 0.077 0.494 42 K N -0.483 119.954 120.400 0.061 0.000 2.601 42 K HA 0.398 4.747 4.320 0.048 0.000 0.249 42 K C -1.243 175.398 176.600 0.069 0.000 0.966 42 K CA -1.642 54.678 56.287 0.056 0.000 0.827 42 K CB 3.088 35.615 32.500 0.046 0.000 1.178 42 K HN 0.535 8.832 8.250 0.079 0.000 0.437 43 V N 7.184 127.135 119.914 0.061 0.000 2.521 43 V HA 0.365 4.767 4.120 0.081 -0.234 0.286 43 V C 0.523 176.663 176.094 0.077 0.000 1.034 43 V CA -0.217 62.122 62.300 0.065 0.000 1.045 43 V CB -0.415 31.429 31.823 0.034 0.000 0.974 43 V HN 0.280 8.500 8.190 0.051 0.000 0.480 44 V N 3.945 123.930 119.914 0.119 0.000 2.837 44 V HA 0.297 4.477 4.120 0.099 0.000 0.310 44 V C -0.414 175.801 176.094 0.200 0.000 1.059 44 V CA -2.606 59.778 62.300 0.140 0.000 1.004 44 V CB 1.633 33.541 31.823 0.142 0.000 1.045 44 V HN 0.575 8.850 8.190 0.142 0.000 0.465 45 N N 1.755 120.553 118.700 0.163 0.000 2.422 45 N HA -0.099 4.743 4.740 0.170 0.000 0.181 45 N C -0.986 174.694 175.510 0.282 0.000 1.080 45 N CA 1.026 54.186 53.050 0.183 0.000 0.893 45 N CB 0.652 39.199 38.487 0.100 0.000 0.973 45 N HN 0.379 8.829 8.380 0.116 0.000 0.456 46 K N -2.442 118.072 120.400 0.190 0.000 2.527 46 K HA 0.256 4.523 4.320 -0.087 0.000 0.260 46 K C -1.519 174.931 176.600 -0.250 0.000 0.937 46 K CA -0.980 55.280 56.287 -0.045 0.000 0.826 46 K CB 1.559 34.036 32.500 -0.038 0.000 1.359 46 K HN -0.816 7.482 8.250 0.169 0.054 0.434 47 A N 1.392 123.847 122.820 -0.607 0.000 2.252 47 A HA -0.050 4.023 4.320 -0.412 0.000 0.207 47 A C 1.355 178.832 177.584 -0.177 0.000 1.194 47 A CA 1.172 52.909 52.037 -0.500 0.000 0.809 47 A CB -0.664 17.945 19.000 -0.651 0.000 0.814 47 A HN 0.555 8.298 8.150 -0.678 0.000 0.482 48 E N -2.999 117.125 120.200 -0.127 0.000 2.153 48 E HA -0.238 4.086 4.350 -0.043 0.000 0.194 48 E C 0.549 177.145 176.600 -0.007 0.000 0.988 48 E CA 1.803 58.173 56.400 -0.051 0.000 0.811 48 E CB -0.271 29.402 29.700 -0.044 0.000 0.746 48 E HN 0.104 8.291 8.360 -0.150 0.083 0.466 49 K N -0.268 120.129 120.400 -0.006 0.000 3.084 49 K HA 0.292 4.625 4.320 0.021 0.000 0.172 49 K C -2.129 174.492 176.600 0.036 0.000 1.078 49 K CA -1.089 55.209 56.287 0.019 0.000 0.875 49 K CB 0.032 32.545 32.500 0.023 0.000 1.064 49 K HN -0.720 7.489 8.250 -0.023 0.028 0.597 50 S N -0.527 115.193 115.700 0.033 0.000 2.536 50 S HA 0.309 4.826 4.470 0.078 0.000 0.287 50 S C -0.697 173.921 174.600 0.030 0.000 1.101 50 S CA -1.515 56.719 58.200 0.057 0.000 0.950 50 S CB 2.908 66.160 63.200 0.088 0.000 1.056 50 S HN -0.474 7.848 8.310 0.021 0.000 0.481 51 E N 0.705 120.932 120.200 0.044 0.000 2.250 51 E HA 0.077 4.417 4.350 -0.017 0.000 0.192 51 E C -0.510 176.046 176.600 -0.073 0.000 0.986 51 E CA 1.102 57.507 56.400 0.009 0.000 0.849 51 E CB 0.949 30.700 29.700 0.085 0.000 0.797 51 E HN 0.634 8.907 8.360 0.081 0.136 0.482 52 A N -3.383 119.395 122.820 -0.071 0.000 2.594 52 A HA 0.360 4.574 4.320 -0.177 0.000 0.291 52 A C -2.757 174.802 177.584 -0.041 0.000 1.105 52 A CA -0.836 51.097 52.037 -0.174 0.000 0.694 52 A CB 3.368 22.066 19.000 -0.505 0.000 1.291 52 A HN -0.573 7.585 8.150 0.014 0.000 0.410 53 I N -0.845 119.696 120.570 -0.050 0.000 2.466 53 I HA 0.637 5.069 4.170 0.122 -0.189 0.289 53 I C -1.433 174.667 176.117 -0.028 0.000 1.026 53 I CA -1.231 60.098 61.300 0.048 0.000 1.078 53 I CB 3.703 41.781 38.000 0.130 0.000 1.249 53 I HN 0.194 8.331 8.210 -0.121 0.000 0.429 54 I N 6.871 127.423 120.570 -0.030 0.000 2.312 54 I HA 0.220 4.348 4.170 -0.069 0.000 0.290 54 I C -2.007 174.067 176.117 -0.072 0.000 1.008 54 I CA -0.705 60.562 61.300 -0.055 0.000 1.226 54 I CB 0.970 38.951 38.000 -0.033 0.000 1.371 54 I HN 0.839 9.038 8.210 -0.018 0.000 0.468 55 Q N 8.346 128.105 119.800 -0.068 0.000 2.337 55 Q HA 0.694 5.155 4.340 -0.078 -0.167 0.266 55 Q C -2.020 173.935 176.000 -0.074 0.000 1.023 55 Q CA -2.330 53.431 55.803 -0.070 0.000 0.829 55 Q CB 4.217 32.920 28.738 -0.058 0.000 1.306 55 Q HN 0.298 8.524 8.270 -0.074 0.000 0.449 56 I N 5.156 125.678 120.570 -0.080 0.000 2.378 56 I HA 0.233 4.358 4.170 -0.075 0.000 0.291 56 I C -1.753 174.284 176.117 -0.134 0.000 0.992 56 I CA -1.980 59.270 61.300 -0.083 0.000 1.154 56 I CB 2.176 40.143 38.000 -0.054 0.000 1.315 56 I HN -0.294 7.866 8.210 -0.083 0.000 0.448 57 V N 8.934 128.745 119.914 -0.173 0.000 2.374 57 V HA -0.072 3.842 4.120 -0.344 0.000 0.241 57 V C 0.361 176.118 176.094 -0.561 0.000 1.034 57 V CA 1.726 63.824 62.300 -0.336 0.000 1.037 57 V CB 0.806 32.459 31.823 -0.284 0.000 0.682 57 V HN 0.634 8.643 8.190 -0.131 0.102 0.463 58 H N -3.432 115.600 119.070 -0.062 0.000 3.046 58 H HA 0.214 4.758 4.556 -0.020 0.000 0.361 58 H C -2.033 173.268 175.328 -0.044 0.000 1.235 58 H CA -0.552 55.471 56.048 -0.043 0.000 1.146 58 H CB 4.176 33.907 29.762 -0.052 0.000 1.859 58 H HN -0.397 7.830 8.280 -0.089 0.000 0.548 59 A N 2.585 125.497 122.820 0.152 0.000 2.768 59 A HA 0.751 5.300 4.320 -0.056 -0.263 0.298 59 A C -1.511 176.241 177.584 0.281 0.000 1.159 59 A CA -0.381 51.725 52.037 0.115 0.000 0.783 59 A CB 1.646 20.739 19.000 0.156 0.000 1.333 59 A HN 0.388 8.662 8.150 0.207 0.000 0.412 60 I N 2.649 123.357 120.570 0.230 0.000 2.406 60 I HA 0.173 4.495 4.170 0.254 0.000 0.290 60 I C -1.408 174.933 176.117 0.373 0.000 0.999 60 I CA -0.812 60.637 61.300 0.249 0.000 1.124 60 I CB 3.445 41.505 38.000 0.100 0.000 1.289 60 I HN 0.210 8.479 8.210 0.099 0.000 0.441 61 R N 8.444 129.121 120.500 0.295 0.000 2.278 61 R HA 0.384 5.050 4.340 0.250 -0.175 0.322 61 R C -0.890 175.419 176.300 0.014 0.000 1.058 61 R CA -1.528 54.644 56.100 0.120 0.000 0.991 61 R CB -0.088 30.060 30.300 -0.254 0.000 1.140 61 R HN 0.596 9.007 8.270 0.236 0.000 0.518 62 E N 6.424 126.644 120.200 0.032 0.000 2.285 62 E HA 0.508 4.871 4.350 0.021 0.000 0.254 62 E C -1.957 174.648 176.600 0.009 0.000 1.011 62 E CA -1.416 54.996 56.400 0.020 0.000 0.873 62 E CB 2.436 32.153 29.700 0.028 0.000 1.229 62 E HN 0.264 8.663 8.360 0.065 0.000 0.422 63 K N -2.664 117.767 120.400 0.052 0.000 2.501 63 K HA 0.584 5.090 4.320 0.013 -0.178 0.252 63 K C -1.194 175.384 176.600 -0.038 0.000 0.934 63 K CA -1.258 55.086 56.287 0.095 0.000 0.797 63 K CB 3.114 35.800 32.500 0.312 0.000 1.270 63 K HN 0.106 8.398 8.250 0.069 0.000 0.431 64 R N -0.730 119.460 120.500 -0.517 0.000 2.781 64 R HA 0.336 4.221 4.340 -0.758 0.000 0.269 64 R C -1.977 173.456 176.300 -1.445 0.000 1.025 64 R CA -1.899 53.695 56.100 -0.843 0.000 0.914 64 R CB 2.733 32.820 30.300 -0.355 0.000 1.236 64 R HN 0.490 8.493 8.270 -0.445 0.000 0.465 65 I N 0.020 119.973 120.570 -1.028 0.000 2.648 65 I HA -0.195 3.499 4.170 -0.794 0.000 0.284 65 I C -0.371 175.543 176.117 -0.338 0.000 1.153 65 I CA 0.318 61.241 61.300 -0.628 0.000 1.426 65 I CB 0.245 38.105 38.000 -0.233 0.000 1.381 65 I HN 0.348 8.157 8.210 -0.669 0.000 0.571 66 L N 9.088 130.194 121.223 -0.194 0.000 2.453 66 L HA 0.214 4.482 4.340 -0.120 0.000 0.190 66 L C -0.709 176.128 176.870 -0.055 0.000 1.093 66 L CA 0.445 55.223 54.840 -0.103 0.000 0.834 66 L CB 1.654 43.680 42.059 -0.056 0.000 1.090 66 L HN 0.592 8.738 8.230 -0.140 0.000 0.489 67 S N -3.963 111.723 115.700 -0.023 0.000 2.599 67 S HA 0.276 4.734 4.470 -0.020 0.000 0.287 67 S C -2.426 172.171 174.600 -0.004 0.000 1.105 67 S CA -0.838 57.356 58.200 -0.010 0.000 0.899 67 S CB 1.710 64.914 63.200 0.005 0.000 1.100 67 S HN -0.646 7.661 8.310 -0.005 0.000 0.482 68 L N 1.446 122.665 121.223 -0.007 0.000 2.354 68 L HA 0.773 5.266 4.340 -0.010 -0.159 0.264 68 L C -0.807 176.063 176.870 0.000 0.000 1.008 68 L CA -1.249 53.585 54.840 -0.009 0.000 0.819 68 L CB 4.250 46.298 42.059 -0.019 0.000 1.339 68 L HN 0.089 8.315 8.230 -0.008 0.000 0.420 69 S N 0.811 116.512 115.700 0.003 0.000 2.532 69 S HA 0.374 4.849 4.470 0.008 0.000 0.301 69 S C -0.392 174.211 174.600 0.004 0.000 1.083 69 S CA -0.799 57.407 58.200 0.009 0.000 1.025 69 S CB 2.651 65.863 63.200 0.020 0.000 1.056 69 S HN 0.562 8.758 8.310 -0.002 0.112 0.494 70 E N 1.373 121.576 120.200 0.005 0.000 3.170 70 E HA -0.358 3.994 4.350 0.004 0.000 0.284 70 E C -0.372 176.227 176.600 -0.001 0.000 0.967 70 E CA 1.266 57.668 56.400 0.004 0.000 0.919 70 E CB -1.487 28.217 29.700 0.006 0.000 1.469 70 E HN 0.659 9.023 8.360 0.006 0.000 0.444 71 S N -4.429 111.268 115.700 -0.004 0.000 3.380 71 S HA -0.302 4.163 4.470 -0.009 0.000 0.300 71 S C -0.428 174.166 174.600 -0.011 0.000 1.255 71 S CA 0.905 59.100 58.200 -0.008 0.000 0.963 71 S CB -0.705 62.491 63.200 -0.006 0.000 1.106 71 S HN 0.161 8.412 8.310 -0.003 0.057 0.629 72 G N -0.564 108.228 108.800 -0.013 0.000 2.593 72 G HA2 0.074 4.021 3.960 -0.022 0.000 0.189 72 G HA3 0.074 4.025 3.960 -0.014 0.000 0.189 72 G C -1.669 173.211 174.900 -0.032 0.000 1.560 72 G CA 0.438 45.526 45.100 -0.020 0.000 0.648 72 G HN -0.034 8.096 8.290 -0.011 0.153 1.097 73 R N 3.083 123.570 120.500 -0.023 0.000 2.489 73 R HA -0.052 4.262 4.340 -0.042 0.000 0.287 73 R C -0.271 175.991 176.300 -0.063 0.000 1.053 73 R CA -0.276 55.806 56.100 -0.030 0.000 1.036 73 R CB 0.292 30.598 30.300 0.009 0.000 0.966 73 R HN 0.072 8.335 8.270 -0.011 0.000 0.432 74 V N 6.904 126.717 119.914 -0.169 0.000 2.446 74 V HA -0.187 3.860 4.120 -0.121 0.000 0.276 74 V C -0.398 175.655 176.094 -0.069 0.000 1.030 74 V CA 1.284 63.443 62.300 -0.235 0.000 1.033 74 V CB -0.907 30.489 31.823 -0.711 0.000 0.993 74 V HN 0.429 8.484 8.190 -0.224 0.000 0.477 75 R N 5.976 126.493 120.500 0.028 0.000 1.909 75 R HA 0.013 4.428 4.340 0.125 0.000 0.181 75 R C -0.317 176.081 176.300 0.163 0.000 1.604 75 R CA 2.046 58.205 56.100 0.098 0.000 1.298 75 R CB 1.689 32.026 30.300 0.062 0.000 0.937 75 R HN -0.040 8.237 8.270 0.011 0.000 0.490 76 E N -2.508 117.772 120.200 0.134 0.000 2.191 76 E HA 0.515 5.158 4.350 0.207 -0.169 0.274 76 E C -1.176 175.552 176.600 0.214 0.000 0.948 76 E CA -1.137 55.363 56.400 0.166 0.000 0.802 76 E CB 1.743 31.502 29.700 0.098 0.000 1.137 76 E HN -0.378 8.034 8.360 0.088 0.000 0.397 77 F N 3.502 123.479 119.950 0.044 0.000 2.388 77 F HA 0.363 4.987 4.527 0.000 -0.096 0.358 77 F C -0.929 174.878 175.800 0.012 0.000 1.122 77 F CA -1.275 56.739 58.000 0.024 0.000 1.056 77 F CB 3.354 42.386 39.000 0.054 0.000 1.155 77 F HN 0.900 9.278 8.300 0.337 0.124 0.461 78 E N 7.769 127.887 120.200 -0.137 0.000 2.104 78 E HA 0.124 4.588 4.350 -0.015 -0.122 0.278 78 E C -0.856 175.711 176.600 -0.055 0.000 1.127 78 E CA -0.810 55.541 56.400 -0.081 0.000 0.897 78 E CB 0.557 30.186 29.700 -0.119 0.000 1.043 78 E HN 0.745 8.897 8.360 -0.346 0.000 0.410 79 L N 8.456 129.686 121.223 0.010 0.000 2.401 79 L HA 0.136 4.602 4.340 0.003 -0.124 0.283 79 L C -0.863 176.005 176.870 -0.003 0.000 1.151 79 L CA -0.750 54.088 54.840 -0.003 0.000 0.942 79 L CB -0.745 41.298 42.059 -0.027 0.000 1.283 79 L HN 0.831 9.079 8.230 0.029 0.000 0.442 80 V N 5.050 124.965 119.914 0.002 0.000 2.385 80 V HA 0.133 4.416 4.120 0.050 -0.133 0.269 80 V C -2.214 173.950 176.094 0.115 0.000 1.043 80 V CA -1.460 60.864 62.300 0.040 0.000 0.906 80 V CB 1.409 33.238 31.823 0.009 0.000 0.995 80 V HN -0.141 8.039 8.190 -0.016 0.000 0.467 81 Y N 10.869 131.158 120.300 -0.019 0.000 2.402 81 Y HA 0.569 5.312 4.550 -0.006 -0.197 0.332 81 Y C -2.424 173.491 175.900 0.026 0.000 0.960 81 Y CA -3.140 54.960 58.100 0.001 0.000 1.228 81 Y CB 1.203 39.669 38.460 0.010 0.000 1.120 81 Y HN 1.029 9.422 8.280 0.188 0.000 0.491 82 R N 7.668 128.125 120.500 -0.072 0.000 2.196 82 R HA 0.241 4.502 4.340 -0.132 0.000 0.340 82 R C -1.712 174.410 176.300 -0.297 0.000 1.043 82 R CA -2.044 53.966 56.100 -0.150 0.000 0.883 82 R CB 0.469 30.744 30.300 -0.043 0.000 1.078 82 R HN 0.487 8.809 8.270 0.087 0.000 0.462 83 V N 5.883 125.600 119.914 -0.328 0.000 2.448 83 V HA 0.626 4.795 4.120 -0.240 -0.193 0.295 83 V C -1.910 174.122 176.094 -0.104 0.000 1.025 83 V CA -1.099 61.039 62.300 -0.270 0.000 0.859 83 V CB 2.223 33.837 31.823 -0.348 0.000 0.988 83 V HN -0.399 7.633 8.190 -0.264 0.000 0.431 84 A N 6.367 129.146 122.820 -0.068 0.000 2.398 84 A HA 0.663 4.969 4.320 -0.024 0.000 0.301 84 A C -2.470 175.074 177.584 -0.066 0.000 1.041 84 A CA -1.565 50.437 52.037 -0.059 0.000 0.711 84 A CB 3.602 22.532 19.000 -0.117 0.000 1.240 84 A HN 0.851 8.965 8.150 -0.059 0.000 0.420 85 A N 2.567 125.364 122.820 -0.039 0.000 2.567 85 A HA 0.351 4.712 4.320 -0.076 -0.087 0.289 85 A C -2.209 175.351 177.584 -0.039 0.000 1.177 85 A CA -0.397 51.612 52.037 -0.047 0.000 0.694 85 A CB 3.536 22.519 19.000 -0.029 0.000 1.292 85 A HN -0.009 8.140 8.150 -0.003 0.000 0.425 86 R N -3.178 117.283 120.500 -0.064 0.000 2.740 86 R HA 0.352 4.754 4.340 -0.085 -0.114 0.273 86 R C -2.294 173.928 176.300 -0.130 0.000 0.998 86 R CA -1.161 54.886 56.100 -0.089 0.000 0.900 86 R CB 4.681 34.932 30.300 -0.081 0.000 1.223 86 R HN 0.583 8.702 8.270 -0.069 0.110 0.466 87 L N 3.129 124.225 121.223 -0.211 0.000 2.324 87 L HA 0.471 4.692 4.340 -0.198 0.000 0.274 87 L C -2.799 173.923 176.870 -0.246 0.000 1.012 87 L CA -0.708 53.969 54.840 -0.271 0.000 0.859 87 L CB 1.833 43.596 42.059 -0.493 0.000 1.224 87 L HN 0.537 8.629 8.230 -0.230 0.000 0.429 88 L N 4.140 125.260 121.223 -0.171 0.000 2.304 88 L HA 0.575 4.917 4.340 -0.139 -0.085 0.268 88 L C -0.769 176.019 176.870 -0.137 0.000 1.010 88 L CA -1.586 53.176 54.840 -0.130 0.000 0.813 88 L CB 2.788 44.805 42.059 -0.070 0.000 1.315 88 L HN 0.665 8.808 8.230 -0.145 0.000 0.445 89 D N -0.707 119.629 120.400 -0.107 0.000 2.377 89 D HA 0.013 4.560 4.640 -0.155 0.000 0.245 89 D C 1.117 177.378 176.300 -0.065 0.000 1.196 89 D CA -0.389 53.545 54.000 -0.111 0.000 0.962 89 D CB 2.274 43.015 40.800 -0.098 0.000 1.127 89 D HN 0.158 8.361 8.370 -0.088 0.113 0.471 90 A N 1.698 124.464 122.820 -0.089 0.000 2.084 90 A HA -0.195 4.127 4.320 0.003 0.000 0.221 90 A C 0.212 177.867 177.584 0.119 0.000 1.161 90 A CA 2.187 54.208 52.037 -0.028 0.000 0.653 90 A CB 0.027 18.972 19.000 -0.092 0.000 0.802 90 A HN 0.612 8.679 8.150 -0.138 0.000 0.457 91 H N -3.648 115.385 119.070 -0.062 0.000 2.503 91 H HA 0.099 4.608 4.556 -0.078 0.000 0.296 91 H C -0.918 174.379 175.328 -0.051 0.000 1.097 91 H CA -0.996 55.014 56.048 -0.063 0.000 1.055 91 H CB 0.015 29.744 29.762 -0.054 0.000 1.580 91 H HN -0.542 8.026 8.280 0.005 -0.285 0.546 92 N N -3.916 114.824 118.700 0.066 0.000 2.741 92 N HA -0.446 4.308 4.740 0.024 0.000 0.251 92 N C -1.676 173.837 175.510 0.005 0.000 1.112 92 N CA 1.273 54.339 53.050 0.027 0.000 0.750 92 N CB -1.684 36.815 38.487 0.019 0.000 1.119 92 N HN -0.117 8.139 8.380 0.062 0.161 0.561 93 A N -1.091 121.729 122.820 0.000 0.000 2.354 93 A HA 0.081 4.392 4.320 -0.015 0.000 0.281 93 A C -0.551 177.005 177.584 -0.048 0.000 1.174 93 A CA -0.397 51.628 52.037 -0.020 0.000 0.828 93 A CB 0.496 19.485 19.000 -0.018 0.000 1.099 93 A HN -0.287 7.823 8.150 0.011 0.046 0.516 94 E N 5.792 125.962 120.200 -0.049 0.000 1.858 94 E HA -0.052 4.247 4.350 -0.085 0.000 0.267 94 E C -1.271 175.284 176.600 -0.075 0.000 1.215 94 E CA 0.210 56.569 56.400 -0.069 0.000 0.952 94 E CB -1.240 28.423 29.700 -0.061 0.000 1.058 94 E HN 0.638 8.975 8.360 -0.039 0.000 0.407 95 L N 2.215 123.381 121.223 -0.095 0.000 2.298 95 L HA 0.090 4.393 4.340 -0.061 0.000 0.209 95 L C 0.603 177.413 176.870 -0.099 0.000 1.084 95 L CA 0.588 55.376 54.840 -0.086 0.000 0.816 95 L CB 0.188 42.194 42.059 -0.087 0.000 0.967 95 L HN -0.234 7.928 8.230 -0.113 0.000 0.460 96 A N -0.381 122.337 122.820 -0.170 0.000 2.605 96 A HA 0.292 4.552 4.320 -0.099 0.000 0.293 96 A C -1.756 175.691 177.584 -0.228 0.000 1.216 96 A CA -0.548 51.355 52.037 -0.223 0.000 0.742 96 A CB 1.511 20.204 19.000 -0.512 0.000 1.170 96 A HN -0.679 7.358 8.150 -0.189 0.000 0.443 97 S N 5.062 120.684 115.700 -0.130 0.000 2.465 97 S HA -0.124 4.286 4.470 -0.100 0.000 0.307 97 S C -0.136 174.436 174.600 -0.047 0.000 1.187 97 S CA 0.592 58.731 58.200 -0.103 0.000 1.141 97 S CB 0.051 63.175 63.200 -0.125 0.000 1.108 97 S HN 0.222 8.469 8.310 -0.105 0.000 0.525 98 L N 5.760 126.954 121.223 -0.049 0.000 2.483 98 L HA -0.164 4.278 4.340 0.170 0.000 0.276 98 L C -0.300 176.654 176.870 0.140 0.000 1.213 98 L CA 0.662 55.541 54.840 0.067 0.000 0.843 98 L CB 1.220 43.288 42.059 0.016 0.000 1.107 98 L HN -0.247 7.923 8.230 -0.099 0.000 0.487 99 Q N 3.109 123.038 119.800 0.214 0.000 2.370 99 Q HA -0.046 4.423 4.340 0.215 0.000 0.186 99 Q C -0.521 175.583 176.000 0.174 0.000 1.093 99 Q CA -0.382 55.544 55.803 0.205 0.000 1.142 99 Q CB 0.814 29.680 28.738 0.212 0.000 1.175 99 Q HN -0.052 8.390 8.270 0.286 0.000 0.625 100 E N -1.752 118.544 120.200 0.161 0.000 2.283 100 E HA 0.447 4.984 4.350 0.093 -0.132 0.271 100 E C -0.250 176.421 176.600 0.119 0.000 1.031 100 E CA -1.564 54.912 56.400 0.127 0.000 0.868 100 E CB 1.570 31.355 29.700 0.143 0.000 1.094 100 E HN -0.056 8.391 8.360 0.146 0.000 0.401 101 I N 2.322 122.926 120.570 0.057 0.000 2.355 101 I HA 0.185 4.418 4.170 0.105 0.000 0.288 101 I C -0.946 175.184 176.117 0.021 0.000 0.999 101 I CA -0.931 60.398 61.300 0.048 0.000 1.163 101 I CB 1.265 39.266 38.000 0.001 0.000 1.316 101 I HN 0.271 8.489 8.210 0.013 0.000 0.454 102 R N 7.320 127.858 120.500 0.063 0.000 2.230 102 R HA 0.172 4.533 4.340 0.034 0.000 0.337 102 R C -0.857 175.480 176.300 0.061 0.000 1.063 102 R CA -0.583 55.548 56.100 0.052 0.000 0.935 102 R CB -0.236 30.098 30.300 0.057 0.000 1.121 102 R HN 0.443 8.770 8.270 0.095 0.000 0.486 103 L N 8.271 129.535 121.223 0.068 0.000 2.342 103 L HA 0.422 4.818 4.340 0.093 0.000 0.276 103 L C -1.601 175.332 176.870 0.104 0.000 0.997 103 L CA -0.768 54.138 54.840 0.110 0.000 0.838 103 L CB 1.610 43.786 42.059 0.194 0.000 1.224 103 L HN -0.209 8.049 8.230 0.047 0.000 0.416 104 T N 0.862 115.458 114.554 0.069 0.000 2.847 104 T HA 0.665 5.312 4.350 0.050 -0.267 0.291 104 T C -0.190 174.534 174.700 0.040 0.000 0.998 104 T CA -1.910 60.218 62.100 0.046 0.000 0.967 104 T CB 1.474 70.357 68.868 0.024 0.000 0.954 104 T HN 0.250 8.527 8.240 0.062 0.000 0.441 105 R N 5.648 126.168 120.500 0.034 0.000 2.536 105 R HA 0.355 4.718 4.340 0.038 0.000 0.279 105 R C -1.149 175.174 176.300 0.038 0.000 1.001 105 R CA -2.806 53.314 56.100 0.034 0.000 1.027 105 R CB 1.998 32.313 30.300 0.024 0.000 1.096 105 R HN 0.458 8.646 8.270 0.028 0.099 0.502 106 I N 2.395 122.992 120.570 0.045 0.000 2.291 106 I HA 0.092 4.299 4.170 0.061 0.000 0.290 106 I C -0.651 175.512 176.117 0.077 0.000 1.050 106 I CA -2.409 58.926 61.300 0.058 0.000 1.245 106 I CB -1.102 36.928 38.000 0.048 0.000 1.405 106 I HN 0.271 8.506 8.210 0.042 0.000 0.478 107 L N 10.650 131.945 121.223 0.119 0.000 2.268 107 L HA 0.526 4.921 4.340 0.092 0.000 0.289 107 L C -1.747 175.218 176.870 0.158 0.000 1.064 107 L CA -3.721 51.201 54.840 0.137 0.000 0.824 107 L CB 1.008 43.182 42.059 0.192 0.000 1.202 107 L HN 0.521 8.834 8.230 0.138 0.000 0.433 108 P HA 0.091 4.592 4.420 0.135 0.000 0.275 108 P C -1.858 175.511 177.300 0.115 0.000 1.276 108 P CA -0.771 62.395 63.100 0.109 0.000 0.782 108 P CB -0.586 31.149 31.700 0.059 0.000 0.851 109 F N 6.999 126.961 119.950 0.021 0.000 2.466 109 F HA 0.037 4.536 4.527 -0.048 0.000 0.363 109 F C -1.981 173.811 175.800 -0.012 0.000 1.109 109 F CA 0.144 58.136 58.000 -0.015 0.000 1.161 109 F CB 0.762 39.757 39.000 -0.008 0.000 1.117 109 F HN -0.045 8.441 8.300 0.309 0.000 0.539 110 L N 6.383 127.347 121.223 -0.431 0.000 2.410 110 L HA 0.321 4.568 4.340 -0.156 0.000 0.270 110 L C -1.057 175.557 176.870 -0.426 0.000 0.983 110 L CA -1.171 53.494 54.840 -0.291 0.000 0.822 110 L CB 3.241 45.213 42.059 -0.146 0.000 1.285 110 L HN -0.204 7.692 8.230 -0.556 0.000 0.409 111 D N 3.243 123.480 120.400 -0.272 0.000 2.201 111 D HA -0.052 4.395 4.640 -0.321 0.000 0.209 111 D C 0.936 177.154 176.300 -0.137 0.000 0.961 111 D CA 2.165 56.034 54.000 -0.218 0.000 0.861 111 D CB 0.254 40.999 40.800 -0.092 0.000 0.997 111 D HN 0.345 8.620 8.370 -0.159 0.000 0.486 112 A N -1.677 121.086 122.820 -0.095 0.000 1.930 112 A HA -0.118 4.167 4.320 -0.058 0.000 0.215 112 A C 0.428 177.970 177.584 -0.070 0.000 1.176 112 A CA 1.360 53.358 52.037 -0.065 0.000 0.632 112 A CB -0.291 18.684 19.000 -0.042 0.000 0.819 112 A HN -0.357 7.741 8.150 -0.087 0.000 0.445 113 Q N 0.261 120.011 119.800 -0.083 0.000 3.026 113 Q HA -0.029 4.278 4.340 -0.054 0.000 0.258 113 Q C 0.415 176.363 176.000 -0.086 0.000 1.388 113 Q CA -0.687 55.072 55.803 -0.073 0.000 1.000 113 Q CB -2.648 26.051 28.738 -0.065 0.000 1.634 113 Q HN 0.436 8.648 8.270 -0.097 0.000 0.571 114 E N 2.550 122.705 120.200 -0.075 0.000 2.110 114 E HA -0.370 3.923 4.350 -0.094 0.000 0.193 114 E C 1.171 177.737 176.600 -0.057 0.000 0.988 114 E CA 3.073 59.429 56.400 -0.073 0.000 0.804 114 E CB -0.481 29.185 29.700 -0.058 0.000 0.745 114 E HN -0.086 8.184 8.360 -0.065 0.051 0.458 115 L N -0.828 120.369 121.223 -0.044 0.000 1.989 115 L HA -0.273 4.050 4.340 -0.029 0.000 0.211 115 L C 2.447 179.297 176.870 -0.034 0.000 1.071 115 L CA 2.726 57.546 54.840 -0.033 0.000 0.749 115 L CB -1.594 40.450 42.059 -0.025 0.000 0.890 115 L HN -0.049 8.155 8.230 -0.043 0.000 0.431 116 A N -2.253 120.543 122.820 -0.039 0.000 1.917 116 A HA -0.368 3.938 4.320 -0.024 0.000 0.219 116 A C 1.854 179.410 177.584 -0.045 0.000 1.182 116 A CA 2.939 54.954 52.037 -0.037 0.000 0.633 116 A CB -0.483 18.492 19.000 -0.042 0.000 0.819 116 A HN 0.139 8.264 8.150 -0.042 0.000 0.448 117 K N -3.503 116.854 120.400 -0.071 0.000 2.209 117 K HA -0.222 4.047 4.320 -0.084 0.000 0.204 117 K C 1.971 178.542 176.600 -0.049 0.000 1.048 117 K CA 2.019 58.256 56.287 -0.083 0.000 0.940 117 K CB -0.349 32.074 32.500 -0.129 0.000 0.729 117 K HN -0.212 7.918 8.250 -0.081 0.071 0.451 118 A N -3.786 119.011 122.820 -0.038 0.000 2.251 118 A HA 0.088 4.398 4.320 -0.017 0.000 0.209 118 A C 0.052 177.630 177.584 -0.009 0.000 1.187 118 A CA 1.071 53.095 52.037 -0.021 0.000 0.823 118 A CB -0.621 18.366 19.000 -0.022 0.000 0.846 118 A HN -0.250 7.749 8.150 -0.043 0.125 0.486 119 A N -0.597 122.217 122.820 -0.009 0.000 2.010 119 A HA 0.095 4.418 4.320 0.004 0.000 0.210 119 A C 1.805 179.398 177.584 0.015 0.000 1.479 119 A CA 1.574 53.612 52.037 0.002 0.000 0.748 119 A CB 0.615 19.614 19.000 -0.003 0.000 1.125 119 A HN -0.104 7.812 8.150 -0.018 0.224 0.522 120 E N -0.296 119.911 120.200 0.011 0.000 2.065 120 E HA -0.412 3.955 4.350 0.028 0.000 0.201 120 E C 2.563 179.189 176.600 0.044 0.000 1.016 120 E CA 3.886 60.301 56.400 0.024 0.000 0.818 120 E CB -0.311 29.400 29.700 0.018 0.000 0.749 120 E HN 0.199 8.558 8.360 -0.001 0.000 0.453 121 E N -3.082 117.144 120.200 0.043 0.000 2.463 121 E HA -0.217 4.173 4.350 0.065 0.000 0.201 121 E C 0.992 177.682 176.600 0.149 0.000 1.045 121 E CA 2.169 58.616 56.400 0.079 0.000 0.872 121 E CB -0.390 29.346 29.700 0.061 0.000 0.797 121 E HN -0.064 8.309 8.360 0.023 0.000 0.538 122 E N -0.801 119.458 120.200 0.097 0.000 2.134 122 E HA -0.005 4.412 4.350 0.113 0.000 0.194 122 E C 1.473 178.125 176.600 0.087 0.000 0.937 122 E CA 1.464 57.916 56.400 0.087 0.000 0.874 122 E CB 0.812 30.532 29.700 0.032 0.000 0.853 122 E HN -0.402 7.819 8.360 0.063 0.177 0.471 123 M N 0.904 120.540 119.600 0.060 0.000 2.073 123 M HA -0.432 4.073 4.480 0.043 0.000 0.258 123 M C 2.622 178.964 176.300 0.069 0.000 1.070 123 M CA 4.796 60.127 55.300 0.051 0.000 1.103 123 M CB 0.223 32.845 32.600 0.036 0.000 1.321 123 M HN 0.306 8.625 8.290 0.048 0.000 0.405 124 L N -3.207 118.059 121.223 0.072 0.000 2.201 124 L HA -0.348 4.026 4.340 0.057 0.000 0.212 124 L C 2.551 179.478 176.870 0.095 0.000 1.105 124 L CA 2.396 57.275 54.840 0.065 0.000 0.775 124 L CB -0.791 41.292 42.059 0.040 0.000 0.913 124 L HN 0.124 8.287 8.230 0.065 0.106 0.440 125 Y N -0.167 120.121 120.300 -0.020 0.000 2.206 125 Y HA -0.322 4.180 4.550 -0.079 0.000 0.292 125 Y C 1.182 177.045 175.900 -0.062 0.000 1.123 125 Y CA 1.601 59.666 58.100 -0.058 0.000 1.142 125 Y CB -0.073 38.351 38.460 -0.059 0.000 1.006 125 Y HN -0.587 7.677 8.280 0.202 0.137 0.518 126 K N -1.465 119.018 120.400 0.140 0.000 2.097 126 K HA -0.409 3.906 4.320 -0.010 0.000 0.205 126 K C 2.258 178.892 176.600 0.057 0.000 1.050 126 K CA 3.610 59.920 56.287 0.039 0.000 0.938 126 K CB -0.635 31.869 32.500 0.008 0.000 0.718 126 K HN 0.419 8.646 8.250 0.141 0.108 0.442 127 D N 0.452 120.894 120.400 0.070 0.000 2.117 127 D HA -0.257 4.415 4.640 0.054 0.000 0.197 127 D C 1.824 178.172 176.300 0.080 0.000 0.987 127 D CA 3.296 57.334 54.000 0.064 0.000 0.829 127 D CB 0.256 41.091 40.800 0.058 0.000 0.961 127 D HN -0.289 8.127 8.370 0.076 0.000 0.460 128 M N 0.037 119.695 119.600 0.097 0.000 2.123 128 M HA -0.349 4.207 4.480 0.127 0.000 0.263 128 M C 1.940 178.333 176.300 0.154 0.000 1.069 128 M CA 3.403 58.776 55.300 0.122 0.000 1.133 128 M CB 0.133 32.789 32.600 0.093 0.000 1.356 128 M HN -0.771 7.579 8.290 0.101 0.000 0.415 129 Q N -1.501 118.362 119.800 0.106 0.000 2.050 129 Q HA -0.364 4.076 4.340 0.166 0.000 0.202 129 Q C 2.420 178.486 176.000 0.110 0.000 0.980 129 Q CA 3.051 58.913 55.803 0.099 0.000 0.840 129 Q CB -0.673 28.070 28.738 0.010 0.000 0.898 129 Q HN 0.270 8.607 8.270 0.112 0.000 0.424 130 K N -0.067 120.376 120.400 0.072 0.000 2.057 130 K HA -0.395 3.950 4.320 0.041 0.000 0.207 130 K C 2.053 178.687 176.600 0.057 0.000 1.049 130 K CA 3.736 60.054 56.287 0.052 0.000 0.931 130 K CB -0.227 32.297 32.500 0.040 0.000 0.714 130 K HN -0.077 8.211 8.250 0.064 0.000 0.440 131 D N -0.830 119.617 120.400 0.078 0.000 2.087 131 D HA -0.323 4.346 4.640 0.049 0.000 0.192 131 D C 1.899 178.252 176.300 0.087 0.000 0.993 131 D CA 3.515 57.560 54.000 0.075 0.000 0.828 131 D CB -0.035 40.818 40.800 0.089 0.000 0.968 131 D HN -0.258 8.164 8.370 0.086 0.000 0.448 132 A N -0.606 122.303 122.820 0.147 0.000 1.903 132 A HA -0.303 4.086 4.320 0.116 0.000 0.219 132 A C 1.986 179.628 177.584 0.098 0.000 1.191 132 A CA 3.245 55.374 52.037 0.154 0.000 0.638 132 A CB -0.725 18.460 19.000 0.308 0.000 0.823 132 A HN 0.007 8.270 8.150 0.188 0.000 0.451 133 V N -1.878 118.091 119.914 0.092 0.000 2.427 133 V HA -0.500 3.651 4.120 0.052 0.000 0.248 133 V C 1.868 177.962 176.094 -0.000 0.000 1.051 133 V CA 3.411 65.739 62.300 0.047 0.000 1.048 133 V CB -0.040 31.806 31.823 0.039 0.000 0.666 133 V HN -0.345 7.914 8.190 0.115 0.000 0.456 134 Q N -1.207 118.582 119.800 -0.018 0.000 2.230 134 Q HA -0.281 3.978 4.340 -0.134 0.000 0.202 134 Q C 2.920 178.902 176.000 -0.029 0.000 0.963 134 Q CA 2.700 58.462 55.803 -0.069 0.000 0.866 134 Q CB -0.675 28.020 28.738 -0.072 0.000 0.931 134 Q HN -0.175 8.027 8.270 0.007 0.073 0.452 135 Q N 0.327 120.133 119.800 0.010 0.000 2.016 135 Q HA -0.244 4.099 4.340 0.005 0.000 0.200 135 Q C 2.523 178.545 176.000 0.037 0.000 0.978 135 Q CA 2.701 58.517 55.803 0.022 0.000 0.833 135 Q CB -0.234 28.532 28.738 0.047 0.000 0.895 135 Q HN 0.306 8.471 8.270 0.026 0.120 0.427 136 I N 0.168 120.766 120.570 0.047 0.000 2.151 136 I HA -0.429 3.993 4.170 0.086 -0.200 0.243 136 I C 2.551 178.708 176.117 0.066 0.000 1.080 136 I CA 3.767 65.104 61.300 0.063 0.000 1.339 136 I CB -0.305 37.724 38.000 0.048 0.000 1.039 136 I HN 0.016 8.252 8.210 0.044 0.000 0.409 137 L N -0.983 120.258 121.223 0.030 0.000 2.013 137 L HA -0.426 3.941 4.340 0.044 0.000 0.212 137 L C 1.959 178.851 176.870 0.036 0.000 1.073 137 L CA 3.813 58.664 54.840 0.019 0.000 0.753 137 L CB -0.369 41.657 42.059 -0.056 0.000 0.890 137 L HN -0.230 8.006 8.230 0.010 0.000 0.432 138 R N -2.111 118.398 120.500 0.017 0.000 2.115 138 R HA -0.297 4.050 4.340 0.011 0.000 0.230 138 R C 2.678 179.004 176.300 0.042 0.000 1.111 138 R CA 2.928 59.036 56.100 0.013 0.000 0.976 138 R CB -0.173 30.117 30.300 -0.016 0.000 0.870 138 R HN -0.193 7.896 8.270 0.001 0.182 0.445 139 Q N -0.422 119.428 119.800 0.084 0.000 2.049 139 Q HA -0.337 4.047 4.340 0.074 0.000 0.198 139 Q C 2.289 178.484 176.000 0.325 0.000 0.971 139 Q CA 3.444 59.346 55.803 0.164 0.000 0.833 139 Q CB 0.166 29.036 28.738 0.219 0.000 0.896 139 Q HN 0.091 8.299 8.270 0.076 0.108 0.434 140 V N 0.220 120.305 119.914 0.285 0.000 2.287 140 V HA -0.457 3.906 4.120 0.405 0.000 0.248 140 V C 2.116 178.420 176.094 0.351 0.000 1.053 140 V CA 4.207 66.712 62.300 0.342 0.000 1.027 140 V CB -0.779 31.202 31.823 0.263 0.000 0.646 140 V HN 0.385 8.696 8.190 0.202 0.000 0.447 141 S N -1.254 114.557 115.700 0.184 0.000 2.447 141 S HA -0.235 4.256 4.470 0.034 0.000 0.233 141 S C 1.297 175.954 174.600 0.095 0.000 1.006 141 S CA 3.326 61.576 58.200 0.084 0.000 0.957 141 S CB -0.087 63.125 63.200 0.020 0.000 0.773 141 S HN -0.019 8.377 8.310 0.144 0.000 0.507 142 A N 0.605 123.487 122.820 0.102 0.000 1.935 142 A HA -0.090 4.239 4.320 0.015 0.000 0.214 142 A C 1.455 179.064 177.584 0.043 0.000 1.178 142 A CA 2.187 54.242 52.037 0.028 0.000 0.640 142 A CB -0.201 18.767 19.000 -0.053 0.000 0.825 142 A HN -0.626 7.464 8.150 0.123 0.134 0.447 143 F N -2.150 117.859 119.950 0.099 0.000 2.202 143 F HA -0.362 4.331 4.527 0.079 -0.119 0.301 143 F C 1.986 177.861 175.800 0.125 0.000 1.082 143 F CA 3.932 61.994 58.000 0.103 0.000 1.313 143 F CB -0.083 38.977 39.000 0.100 0.000 1.024 143 F HN 0.190 8.615 8.300 0.354 0.087 0.495 144 T N -2.364 112.404 114.554 0.355 0.000 2.881 144 T HA -0.271 4.274 4.350 0.325 0.000 0.270 144 T C 1.026 175.822 174.700 0.159 0.000 1.068 144 T CA 2.334 64.609 62.100 0.292 0.000 1.131 144 T CB 0.055 69.089 68.868 0.277 0.000 0.871 144 T HN -0.531 7.915 8.240 0.372 0.017 0.479 145 S N -0.297 115.467 115.700 0.106 0.000 2.371 145 S HA -0.036 4.467 4.470 0.056 0.000 0.219 145 S C -0.002 174.621 174.600 0.038 0.000 1.040 145 S CA 1.595 59.827 58.200 0.054 0.000 0.958 145 S CB 1.230 64.445 63.200 0.024 0.000 0.860 145 S HN -0.394 7.841 8.310 0.110 0.141 0.487 146 A N -3.415 119.405 122.820 0.000 0.000 1.554 146 A HA 0.192 4.522 4.320 0.016 0.000 0.198 146 A C -0.132 177.334 177.584 -0.196 0.000 1.649 146 A CA 0.544 52.558 52.037 -0.038 0.000 1.362 146 A CB 0.872 19.847 19.000 -0.042 0.000 1.254 146 A HN 0.021 8.160 8.150 -0.017 0.000 0.492 147 G N -0.389 108.179 108.800 -0.387 0.000 2.900 147 G HA2 -0.385 3.077 3.960 -0.831 0.000 0.223 147 G HA3 -0.385 2.325 3.960 -2.083 0.000 0.223 147 G C 0.611 175.055 174.900 -0.760 0.000 1.293 147 G CA 1.331 45.812 45.100 -1.033 0.000 0.792 147 G HN -0.162 8.251 8.290 -0.240 -0.267 0.527 148 L N -2.215 118.763 121.223 -0.409 0.000 2.642 148 L HA -0.177 4.113 4.340 -0.084 0.000 0.236 148 L C 1.417 178.275 176.870 -0.020 0.000 1.169 148 L CA 2.071 56.841 54.840 -0.116 0.000 0.851 148 L CB -0.831 41.230 42.059 0.004 0.000 0.968 148 L HN -0.652 7.295 8.230 -0.326 0.086 0.453 149 E N -0.636 119.532 120.200 -0.054 0.000 2.160 149 E HA -0.315 4.059 4.350 0.041 0.000 0.195 149 E C 1.172 177.848 176.600 0.128 0.000 0.991 149 E CA 2.357 58.772 56.400 0.025 0.000 0.810 149 E CB -0.815 28.874 29.700 -0.018 0.000 0.742 149 E HN 0.244 8.394 8.360 -0.151 0.119 0.466 150 H N -2.973 116.096 119.070 -0.002 0.000 2.548 150 H HA 0.011 4.599 4.556 0.053 0.000 0.268 150 H C 0.282 175.705 175.328 0.158 0.000 0.975 150 H CA 0.177 56.259 56.048 0.057 0.000 1.195 150 H CB 1.094 30.877 29.762 0.036 0.000 1.397 150 H HN -0.618 7.703 8.280 0.109 0.025 0.572 151 H N -1.198 117.907 119.070 0.058 0.000 2.876 151 H HA -0.478 4.169 4.556 0.041 -0.067 0.089 151 H C -0.599 174.727 175.328 -0.003 0.000 0.604 151 H CA 2.698 58.758 56.048 0.021 0.000 1.675 151 H CB -1.326 28.431 29.762 -0.008 0.000 1.917 151 H HN -0.500 7.731 8.280 0.171 0.152 0.923 152 H N 1.969 121.026 119.070 -0.021 0.000 3.001 152 H HA -0.010 4.373 4.556 -0.287 0.000 0.334 152 H C -1.322 173.940 175.328 -0.111 0.000 1.034 152 H CA 0.621 56.582 56.048 -0.145 0.000 1.420 152 H CB 0.903 30.614 29.762 -0.085 0.000 1.405 152 H HN -0.282 8.086 8.280 0.216 0.042 0.593 153 H N 1.189 119.799 119.070 -0.766 0.000 2.941 153 H HA 0.257 4.632 4.556 -0.303 0.000 0.344 153 H C -1.662 173.317 175.328 -0.582 0.000 1.235 153 H CA -2.751 52.995 56.048 -0.504 0.000 1.149 153 H CB 1.945 31.543 29.762 -0.272 0.000 1.885 153 H HN -0.090 7.303 8.280 -1.479 0.000 0.558 154 H N -1.714 117.357 119.070 0.001 0.000 2.948 154 H HA -0.064 4.640 4.556 0.036 -0.126 0.351 154 H C -1.365 174.079 175.328 0.194 0.000 1.079 154 H CA 0.380 56.465 56.048 0.062 0.000 1.407 154 H CB 0.772 30.571 29.762 0.061 0.000 1.373 154 H HN 0.153 8.594 8.280 0.268 0.000 0.605 155 H N 0.000 119.106 119.070 0.059 0.000 2.539 155 H HA 0.000 4.534 4.556 -0.036 0.000 0.296 155 H CA 0.000 56.064 56.048 0.026 0.000 1.023 155 H CB 0.000 29.770 29.762 0.014 0.000 1.292 155 H HN 0.000 8.449 8.280 0.281 0.000 0.496