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 2kkl_1_A DATA FIRST_RESID 24 DATA SEQUENCE VFRADFLSEL DAPAQAGTES AVSGVEGLPP GLALLVVKRG PNAGSRFLLD DATA SEQUENCE QAITSAGRHP DSDIFLDDVT VSRRHAEFRL ENNEFNVVDV GSLNGTYVNR DATA SEQUENCE EPVDSAVLAN GDEVQIGKFR LVFLTGHKQG EDLEHHHHHH 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 24 V HA 0.000 4.018 4.120 -0.170 0.000 0.244 24 V C 0.000 176.053 176.094 -0.069 0.000 1.182 24 V CA 0.000 62.245 62.300 -0.092 0.000 1.235 24 V CB 0.000 31.809 31.823 -0.022 0.000 1.184 25 F N -0.447 119.507 119.950 0.008 0.000 2.811 25 F HA 0.312 4.851 4.527 0.020 0.000 0.301 25 F C -0.081 175.746 175.800 0.045 0.000 1.151 25 F CA -0.245 57.767 58.000 0.020 0.000 1.412 25 F CB 0.139 39.147 39.000 0.013 0.000 1.113 25 F HN -0.436 7.729 8.300 -0.225 0.000 0.579 26 R N 0.355 120.541 120.500 -0.523 0.000 2.542 26 R HA 0.084 4.435 4.340 0.019 0.000 0.284 26 R C -1.528 174.658 176.300 -0.190 0.000 1.167 26 R CA -0.000 55.944 56.100 -0.260 0.000 1.000 26 R CB 1.678 31.752 30.300 -0.376 0.000 1.229 26 R HN -0.518 7.265 8.270 -0.670 0.085 0.416 27 A N 5.107 127.962 122.820 0.058 0.000 2.425 27 A HA 0.016 4.325 4.320 -0.017 0.000 0.242 27 A C 0.143 177.753 177.584 0.043 0.000 1.077 27 A CA -0.163 51.921 52.037 0.079 0.000 0.781 27 A CB 0.591 19.695 19.000 0.174 0.000 1.020 27 A HN 0.133 8.391 8.150 0.181 0.000 0.494 28 D N 1.643 122.036 120.400 -0.012 0.000 2.736 28 D HA -0.154 4.394 4.640 -0.153 0.000 0.228 28 D C -1.621 174.678 176.300 -0.001 0.000 1.077 28 D CA 0.239 54.199 54.000 -0.067 0.000 1.096 28 D CB -1.744 39.027 40.800 -0.049 0.000 1.138 28 D HN 0.102 8.466 8.370 -0.009 0.000 0.461 29 F N -1.950 117.968 119.950 -0.053 0.000 2.444 29 F HA 0.317 4.826 4.527 -0.030 0.000 0.342 29 F C -0.524 175.260 175.800 -0.027 0.000 1.121 29 F CA -1.320 56.660 58.000 -0.035 0.000 0.997 29 F CB 1.348 40.330 39.000 -0.031 0.000 1.130 29 F HN -0.060 8.040 8.300 -0.218 0.069 0.454 30 L N -1.109 120.108 121.223 -0.010 0.000 4.436 30 L HA -0.519 3.807 4.340 -0.023 0.000 0.436 30 L C -0.849 175.861 176.870 -0.265 0.000 1.128 30 L CA 0.385 55.178 54.840 -0.078 0.000 0.973 30 L CB -1.604 40.502 42.059 0.080 0.000 1.899 30 L HN 0.507 8.789 8.230 0.087 0.000 1.002 31 S N -1.437 114.040 115.700 -0.372 0.000 2.576 31 S HA -0.082 4.162 4.470 -0.376 0.000 0.276 31 S C 0.428 174.924 174.600 -0.174 0.000 1.339 31 S CA 1.467 59.467 58.200 -0.334 0.000 1.039 31 S CB 0.656 63.648 63.200 -0.346 0.000 0.902 31 S HN -0.445 7.553 8.310 -0.354 0.099 0.516 32 E N -0.561 119.559 120.200 -0.133 0.000 2.660 32 E HA -0.329 3.983 4.350 -0.064 0.000 0.260 32 E C -0.239 176.322 176.600 -0.064 0.000 1.122 32 E CA 0.850 57.202 56.400 -0.080 0.000 0.755 32 E CB -0.962 28.696 29.700 -0.070 0.000 1.345 32 E HN 0.328 8.602 8.360 -0.143 0.000 0.421 33 L N -4.619 116.562 121.223 -0.070 0.000 4.830 33 L HA -0.414 3.901 4.340 -0.043 0.000 0.053 33 L C 0.029 176.878 176.870 -0.035 0.000 3.209 33 L CA 3.012 57.825 54.840 -0.045 0.000 1.500 33 L CB -1.535 40.506 42.059 -0.029 0.000 2.957 33 L HN -0.419 7.716 8.230 -0.094 0.039 0.877 34 D N -1.054 119.330 120.400 -0.025 0.000 3.050 34 D HA 0.054 4.681 4.640 -0.022 0.000 0.281 34 D C -0.136 176.152 176.300 -0.020 0.000 1.246 34 D CA 0.939 54.927 54.000 -0.020 0.000 1.073 34 D CB 1.052 41.844 40.800 -0.013 0.000 1.382 34 D HN 0.057 8.413 8.370 -0.023 0.000 0.433 35 A N -0.739 122.071 122.820 -0.017 0.000 2.948 35 A HA 0.098 4.407 4.320 -0.018 0.000 0.220 35 A C -2.322 175.255 177.584 -0.012 0.000 1.392 35 A CA -0.332 51.696 52.037 -0.015 0.000 1.430 35 A CB -0.195 18.797 19.000 -0.013 0.000 1.161 35 A HN -0.345 7.796 8.150 -0.015 0.000 0.840 36 P HA 0.461 4.876 4.420 -0.008 0.000 0.269 36 P C 0.201 177.495 177.300 -0.009 0.000 1.209 36 P CA 0.189 63.283 63.100 -0.010 0.000 0.776 36 P CB 1.521 33.214 31.700 -0.011 0.000 0.876 37 A N 2.610 125.426 122.820 -0.007 0.000 1.908 37 A HA -0.062 4.254 4.320 -0.007 0.000 0.217 37 A C 0.701 178.282 177.584 -0.006 0.000 1.378 37 A CA 0.929 52.962 52.037 -0.006 0.000 0.613 37 A CB -0.161 18.836 19.000 -0.005 0.000 1.053 37 A HN 0.255 8.402 8.150 -0.006 0.000 0.484 38 Q N -0.805 118.992 119.800 -0.005 0.000 2.306 38 Q HA -0.049 4.288 4.340 -0.004 0.000 0.241 38 Q C -0.639 175.358 176.000 -0.005 0.000 0.948 38 Q CA 0.088 55.888 55.803 -0.004 0.000 0.886 38 Q CB 0.509 29.245 28.738 -0.003 0.000 1.227 38 Q HN -0.168 8.099 8.270 -0.005 0.000 0.457 39 A N 2.833 125.651 122.820 -0.004 0.000 2.025 39 A HA 0.050 4.368 4.320 -0.003 0.000 0.162 39 A C -0.718 176.864 177.584 -0.003 0.000 1.995 39 A CA 0.461 52.496 52.037 -0.004 0.000 1.547 39 A CB -0.021 18.976 19.000 -0.006 0.000 1.629 39 A HN 0.497 8.644 8.150 -0.004 0.000 0.309 40 G N 0.980 109.778 108.800 -0.003 0.000 2.353 40 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.294 40 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.294 40 G C -0.108 174.791 174.900 -0.002 0.000 1.077 40 G CA 0.437 45.535 45.100 -0.003 0.000 1.098 40 G HN 0.070 8.357 8.290 -0.004 0.000 0.511 41 T N -1.678 112.874 114.554 -0.003 0.000 2.816 41 T HA -0.039 4.310 4.350 -0.001 0.000 0.282 41 T C -0.709 173.989 174.700 -0.003 0.000 0.993 41 T CA -0.996 61.103 62.100 -0.002 0.000 0.994 41 T CB 1.553 70.419 68.868 -0.003 0.000 1.025 41 T HN -0.561 7.677 8.240 -0.004 0.000 0.529 42 E N 1.207 121.406 120.200 -0.002 0.000 3.208 42 E HA 0.109 4.457 4.350 -0.004 0.000 0.217 42 E C -0.525 176.072 176.600 -0.006 0.000 1.211 42 E CA -0.475 55.923 56.400 -0.004 0.000 1.104 42 E CB 0.832 30.530 29.700 -0.003 0.000 2.792 42 E HN 0.144 8.503 8.360 -0.001 0.000 0.552 43 S N 0.099 115.795 115.700 -0.007 0.000 2.592 43 S HA -0.092 4.369 4.470 -0.016 0.000 0.271 43 S C -0.551 174.047 174.600 -0.004 0.000 1.326 43 S CA 0.554 58.746 58.200 -0.013 0.000 1.024 43 S CB 1.395 64.582 63.200 -0.021 0.000 0.921 43 S HN -0.179 8.127 8.310 -0.006 0.000 0.527 44 A N 5.387 128.204 122.820 -0.005 0.000 3.089 44 A HA 0.017 4.361 4.320 0.039 0.000 0.137 44 A C -0.658 176.943 177.584 0.029 0.000 1.386 44 A CA 0.475 52.526 52.037 0.023 0.000 1.843 44 A CB 0.044 19.058 19.000 0.023 0.000 1.765 44 A HN 0.373 8.513 8.150 -0.017 0.000 0.779 45 V N -4.043 115.882 119.914 0.017 0.000 3.578 45 V HA 0.140 4.283 4.120 0.038 0.000 0.290 45 V C -0.232 175.852 176.094 -0.017 0.000 1.376 45 V CA 0.142 62.452 62.300 0.016 0.000 1.083 45 V CB 0.489 32.325 31.823 0.021 0.000 0.911 45 V HN -0.105 8.090 8.190 0.009 0.000 0.433 46 S N 1.792 117.475 115.700 -0.027 0.000 2.381 46 S HA 0.200 4.639 4.470 -0.051 0.000 0.193 46 S C 0.252 174.825 174.600 -0.044 0.000 1.287 46 S CA 0.308 58.484 58.200 -0.040 0.000 1.199 46 S CB 1.172 64.354 63.200 -0.030 0.000 1.214 46 S HN -0.427 7.820 8.310 -0.021 0.051 0.444 47 G N 2.403 111.166 108.800 -0.061 0.000 2.985 47 G HA2 0.038 3.972 3.960 -0.043 0.000 0.209 47 G HA3 0.038 3.957 3.960 -0.069 0.000 0.209 47 G C 0.015 174.879 174.900 -0.059 0.000 1.165 47 G CA 0.273 45.338 45.100 -0.058 0.000 0.776 47 G HN 0.433 8.677 8.290 -0.077 0.000 0.541 48 V N -0.314 119.561 119.914 -0.064 0.000 3.444 48 V HA -0.290 3.780 4.120 -0.084 0.000 0.271 48 V C 0.595 176.662 176.094 -0.045 0.000 1.188 48 V CA 1.530 63.788 62.300 -0.069 0.000 1.168 48 V CB -0.989 30.788 31.823 -0.076 0.000 0.810 48 V HN -0.159 7.907 8.190 -0.064 0.086 0.500 49 E N 1.243 121.424 120.200 -0.032 0.000 1.995 49 E HA -0.281 4.062 4.350 -0.011 0.000 0.207 49 E C 0.789 177.389 176.600 -0.001 0.000 1.016 49 E CA 2.253 58.645 56.400 -0.014 0.000 0.865 49 E CB 0.035 29.728 29.700 -0.013 0.000 0.797 49 E HN -0.643 7.592 8.360 -0.036 0.103 0.491 50 G N -6.460 102.340 108.800 -0.001 0.000 3.443 50 G HA2 0.233 4.213 3.960 0.035 0.000 0.252 50 G HA3 0.233 4.203 3.960 0.018 0.000 0.252 50 G C -1.061 173.841 174.900 0.005 0.000 1.015 50 G CA -0.526 44.584 45.100 0.015 0.000 0.891 50 G HN -0.075 8.210 8.290 -0.008 0.000 0.510 51 L N -2.429 118.786 121.223 -0.013 0.000 4.099 51 L HA -0.371 3.958 4.340 -0.018 0.000 0.491 51 L C -2.210 174.662 176.870 0.004 0.000 1.089 51 L CA -0.443 54.387 54.840 -0.016 0.000 0.650 51 L CB -2.034 40.002 42.059 -0.039 0.000 1.296 51 L HN -0.825 7.394 8.230 -0.019 0.000 0.750 52 P HA -0.058 4.377 4.420 0.024 0.000 0.216 52 P C -1.499 175.818 177.300 0.028 0.000 1.154 52 P CA 1.125 64.237 63.100 0.020 0.000 0.865 52 P CB -1.281 30.428 31.700 0.015 0.000 0.789 53 P HA 0.004 4.445 4.420 0.035 0.000 0.269 53 P C -0.338 177.002 177.300 0.067 0.000 1.215 53 P CA -0.532 62.591 63.100 0.038 0.000 0.780 53 P CB 0.420 32.139 31.700 0.031 0.000 0.898 54 G N 0.805 109.654 108.800 0.082 0.000 2.635 54 G HA2 -0.034 4.019 3.960 0.155 0.000 0.289 54 G HA3 -0.034 3.987 3.960 0.100 0.000 0.289 54 G C -1.405 173.654 174.900 0.265 0.000 0.705 54 G CA 0.549 45.736 45.100 0.144 0.000 2.034 54 G HN 0.149 8.474 8.290 0.058 0.000 0.519 55 L N 2.426 123.781 121.223 0.219 0.000 2.354 55 L HA 0.431 4.959 4.340 0.313 0.000 0.264 55 L C -2.134 174.697 176.870 -0.065 0.000 1.008 55 L CA -1.643 53.289 54.840 0.153 0.000 0.819 55 L CB 4.150 46.228 42.059 0.031 0.000 1.339 55 L HN -0.356 7.942 8.230 0.144 0.018 0.420 56 A N -0.560 122.025 122.820 -0.391 0.000 2.449 56 A HA 0.518 4.516 4.320 -0.536 0.000 0.302 56 A C -2.756 174.499 177.584 -0.549 0.000 1.048 56 A CA -1.176 50.462 52.037 -0.666 0.000 0.708 56 A CB 3.426 21.730 19.000 -1.160 0.000 1.274 56 A HN -0.047 7.886 8.150 -0.363 0.000 0.410 57 L N 0.629 121.542 121.223 -0.517 0.000 2.341 57 L HA 0.896 5.266 4.340 -0.257 -0.184 0.267 57 L C -1.325 175.352 176.870 -0.323 0.000 1.009 57 L CA -1.383 53.258 54.840 -0.331 0.000 0.819 57 L CB 4.422 46.335 42.059 -0.243 0.000 1.323 57 L HN -0.229 7.641 8.230 -0.601 0.000 0.425 58 L N 0.450 121.586 121.223 -0.146 0.000 2.341 58 L HA 0.698 5.180 4.340 -0.107 -0.207 0.278 58 L C -1.044 175.844 176.870 0.030 0.000 1.005 58 L CA -1.198 53.613 54.840 -0.048 0.000 0.818 58 L CB 2.914 44.983 42.059 0.017 0.000 1.259 58 L HN -0.237 7.950 8.230 -0.071 0.000 0.418 59 V N 2.661 122.580 119.914 0.008 0.000 2.495 59 V HA 0.497 4.799 4.120 0.006 -0.178 0.298 59 V C -0.277 175.855 176.094 0.063 0.000 1.031 59 V CA -2.079 60.229 62.300 0.014 0.000 0.871 59 V CB 2.708 34.511 31.823 -0.034 0.000 0.988 59 V HN -0.095 8.087 8.190 -0.013 0.000 0.432 60 V N 7.939 127.907 119.914 0.090 0.000 2.400 60 V HA -0.170 4.222 4.120 0.150 -0.182 0.263 60 V C 0.215 176.356 176.094 0.079 0.000 1.026 60 V CA 0.957 63.332 62.300 0.124 0.000 1.077 60 V CB -1.614 30.308 31.823 0.165 0.000 1.054 60 V HN 0.061 8.292 8.190 0.068 0.000 0.477 61 K N 8.443 128.884 120.400 0.070 0.000 2.057 61 K HA -0.222 4.118 4.320 0.033 0.000 0.207 61 K C -0.210 176.416 176.600 0.042 0.000 1.049 61 K CA 2.068 58.383 56.287 0.046 0.000 0.931 61 K CB 0.491 33.018 32.500 0.044 0.000 0.714 61 K HN -0.160 8.139 8.250 0.081 0.000 0.440 62 R N -2.501 118.029 120.500 0.051 0.000 2.566 62 R HA 0.094 4.450 4.340 0.026 0.000 0.271 62 R C -2.145 174.169 176.300 0.023 0.000 1.071 62 R CA -0.370 55.747 56.100 0.029 0.000 0.915 62 R CB 2.202 32.508 30.300 0.011 0.000 1.228 62 R HN -0.852 7.458 8.270 0.068 0.000 0.449 63 G N 2.703 111.506 108.800 0.006 0.000 2.321 63 G HA2 0.056 3.921 3.960 -0.158 0.000 0.298 63 G HA3 0.056 4.015 3.960 -0.001 0.000 0.298 63 G C -2.679 172.223 174.900 0.003 0.000 1.385 63 G CA -0.165 44.905 45.100 -0.050 0.000 0.856 63 G HN -0.125 8.171 8.290 0.011 0.000 0.584 64 P HA -0.173 4.255 4.420 0.014 0.000 0.216 64 P C -0.097 177.267 177.300 0.108 0.000 1.153 64 P CA 1.006 64.135 63.100 0.048 0.000 0.858 64 P CB 0.582 32.322 31.700 0.067 0.000 0.789 65 N N -1.968 116.849 118.700 0.195 0.000 3.301 65 N HA 0.038 4.837 4.740 0.098 0.000 0.289 65 N C -1.725 173.854 175.510 0.116 0.000 1.343 65 N CA -2.064 51.073 53.050 0.145 0.000 1.136 65 N CB -1.292 37.293 38.487 0.163 0.000 1.402 65 N HN 0.102 8.675 8.380 0.321 0.000 0.516 66 A N 0.134 123.001 122.820 0.079 0.000 2.425 66 A HA -0.086 4.280 4.320 0.077 0.000 0.249 66 A C 0.595 178.194 177.584 0.025 0.000 1.084 66 A CA 0.651 52.722 52.037 0.056 0.000 0.781 66 A CB 0.201 19.224 19.000 0.037 0.000 1.019 66 A HN -0.476 7.665 8.150 0.068 0.050 0.490 67 G N 1.903 110.710 108.800 0.011 0.000 2.194 67 G HA2 -0.401 3.545 3.960 -0.023 0.000 0.236 67 G HA3 -0.401 3.547 3.960 -0.020 0.000 0.236 67 G C 0.044 174.909 174.900 -0.059 0.000 0.987 67 G CA -0.202 44.885 45.100 -0.021 0.000 0.635 67 G HN 0.196 8.500 8.290 0.023 0.000 0.520 68 S N 1.974 117.638 115.700 -0.060 0.000 2.572 68 S HA -0.045 4.302 4.470 -0.204 0.000 0.279 68 S C -0.983 173.460 174.600 -0.262 0.000 1.341 68 S CA 1.433 59.525 58.200 -0.180 0.000 1.043 68 S CB 0.830 63.941 63.200 -0.149 0.000 0.887 68 S HN -0.500 7.721 8.310 -0.009 0.084 0.516 69 R N 0.627 120.854 120.500 -0.455 0.000 2.744 69 R HA 0.808 5.226 4.340 -0.219 -0.210 0.279 69 R C -0.388 175.506 176.300 -0.676 0.000 0.977 69 R CA -1.165 54.704 56.100 -0.386 0.000 0.906 69 R CB 3.572 33.734 30.300 -0.229 0.000 1.197 69 R HN 0.033 7.997 8.270 -0.509 0.000 0.463 70 F N 0.863 120.754 119.950 -0.099 0.000 2.529 70 F HA 0.258 4.740 4.527 -0.075 0.000 0.320 70 F C -1.170 174.545 175.800 -0.141 0.000 1.118 70 F CA -0.927 57.012 58.000 -0.102 0.000 0.915 70 F CB 3.583 42.522 39.000 -0.102 0.000 1.161 70 F HN 0.036 8.335 8.300 -0.002 0.000 0.445 71 L N 3.492 124.737 121.223 0.036 0.000 2.272 71 L HA 0.299 4.581 4.340 -0.096 0.000 0.289 71 L C -1.528 175.325 176.870 -0.029 0.000 1.032 71 L CA -0.663 54.148 54.840 -0.049 0.000 0.810 71 L CB 1.589 43.599 42.059 -0.082 0.000 1.205 71 L HN 0.333 8.601 8.230 0.063 0.000 0.422 72 L N 6.072 127.245 121.223 -0.083 0.000 2.255 72 L HA 0.280 4.760 4.340 0.011 -0.134 0.289 72 L C 0.387 177.304 176.870 0.078 0.000 1.046 72 L CA -1.069 53.754 54.840 -0.028 0.000 0.816 72 L CB 0.334 42.295 42.059 -0.164 0.000 1.197 72 L HN 0.039 8.178 8.230 -0.151 0.000 0.427 73 D N 4.134 124.591 120.400 0.095 0.000 2.994 73 D HA -0.029 4.668 4.640 0.095 0.000 0.240 73 D C -0.481 175.911 176.300 0.152 0.000 1.195 73 D CA -1.042 53.020 54.000 0.103 0.000 0.957 73 D CB -1.827 39.008 40.800 0.058 0.000 1.105 73 D HN -0.183 8.401 8.370 0.078 -0.168 0.477 74 Q N -0.418 119.551 119.800 0.281 0.000 0.649 74 Q HA -0.483 3.980 4.340 0.204 0.000 0.360 74 Q C -1.021 175.049 176.000 0.117 0.000 1.072 74 Q CA 1.345 57.259 55.803 0.184 0.000 0.348 74 Q CB -0.212 28.555 28.738 0.050 0.000 5.452 74 Q HN -0.295 8.136 8.270 0.411 0.086 0.368 75 A N -3.201 119.631 122.820 0.020 0.000 5.691 75 A HA -0.312 4.008 4.320 -0.001 0.000 0.271 75 A C -1.307 176.320 177.584 0.071 0.000 2.133 75 A CA 1.135 53.191 52.037 0.031 0.000 0.713 75 A CB -0.467 18.561 19.000 0.048 0.000 1.115 75 A HN 0.131 8.247 8.150 -0.057 0.000 0.356 76 I N 0.724 121.343 120.570 0.082 0.000 2.378 76 I HA 0.374 4.822 4.170 0.138 -0.195 0.291 76 I C -0.502 175.696 176.117 0.134 0.000 0.992 76 I CA -1.144 60.221 61.300 0.108 0.000 1.154 76 I CB 2.208 40.247 38.000 0.066 0.000 1.315 76 I HN 0.033 8.282 8.210 0.066 0.000 0.448 77 T N 9.553 124.227 114.554 0.201 0.000 2.815 77 T HA 0.400 4.831 4.350 0.136 0.000 0.289 77 T C -0.739 174.090 174.700 0.216 0.000 1.000 77 T CA -0.672 61.544 62.100 0.195 0.000 0.958 77 T CB 1.667 70.654 68.868 0.198 0.000 0.944 77 T HN 0.205 8.605 8.240 0.266 0.000 0.442 78 S N 7.109 122.881 115.700 0.121 0.000 2.645 78 S HA 0.110 4.606 4.470 0.044 0.000 0.266 78 S C -1.478 173.158 174.600 0.059 0.000 1.258 78 S CA -0.618 57.622 58.200 0.067 0.000 0.990 78 S CB 1.162 64.382 63.200 0.033 0.000 0.967 78 S HN 0.490 8.859 8.310 0.098 0.000 0.556 79 A N -1.986 120.836 122.820 0.003 0.000 2.386 79 A HA 0.412 4.695 4.320 -0.062 0.000 0.311 79 A C -0.788 176.740 177.584 -0.093 0.000 1.068 79 A CA -0.950 51.061 52.037 -0.044 0.000 0.743 79 A CB 2.198 21.185 19.000 -0.021 0.000 1.258 79 A HN -0.443 7.694 8.150 -0.022 0.000 0.429 80 G N 0.556 109.256 108.800 -0.168 0.000 2.284 80 G HA2 -0.411 3.370 3.960 -0.299 0.000 0.230 80 G HA3 -0.411 3.729 3.960 -0.164 -0.278 0.230 80 G C 0.178 174.869 174.900 -0.348 0.000 1.021 80 G CA 0.673 45.631 45.100 -0.236 0.000 0.619 80 G HN 0.323 8.499 8.290 -0.191 0.000 0.510 81 R N 1.078 121.454 120.500 -0.208 0.000 2.590 81 R HA -0.061 4.137 4.340 -0.237 0.000 0.274 81 R C -0.049 176.156 176.300 -0.159 0.000 1.061 81 R CA -0.251 55.743 56.100 -0.176 0.000 1.081 81 R CB 0.591 30.896 30.300 0.008 0.000 0.984 81 R HN -0.347 7.747 8.270 -0.117 0.105 0.448 82 H N 2.112 121.283 119.070 0.168 0.000 2.418 82 H HA 0.156 5.017 4.556 0.509 0.000 0.300 82 H C -0.391 175.020 175.328 0.139 0.000 1.041 82 H CA 0.842 57.054 56.048 0.273 0.000 1.364 82 H CB -1.793 28.123 29.762 0.257 0.000 1.439 82 H HN 0.484 8.982 8.280 0.363 0.000 0.540 83 P HA -0.122 4.361 4.420 0.105 0.000 0.259 83 P C -0.416 176.942 177.300 0.096 0.000 1.353 83 P CA -0.010 63.170 63.100 0.134 0.000 0.727 83 P CB 0.184 31.955 31.700 0.119 0.000 1.300 84 D N 0.984 121.430 120.400 0.076 0.000 2.348 84 D HA -0.080 4.595 4.640 0.058 0.000 0.259 84 D C -0.931 175.414 176.300 0.073 0.000 1.296 84 D CA 0.817 54.856 54.000 0.065 0.000 0.931 84 D CB -1.369 39.464 40.800 0.055 0.000 1.067 84 D HN 0.110 8.525 8.370 0.074 0.000 0.503 85 S N 2.662 118.410 115.700 0.081 0.000 2.582 85 S HA 0.160 4.678 4.470 0.079 0.000 0.287 85 S C -0.932 173.729 174.600 0.101 0.000 1.146 85 S CA -0.099 58.152 58.200 0.085 0.000 0.941 85 S CB 2.838 66.085 63.200 0.079 0.000 1.115 85 S HN -0.568 7.789 8.310 0.078 0.000 0.458 86 D N 2.958 123.416 120.400 0.097 0.000 2.117 86 D HA -0.104 4.621 4.640 0.141 0.000 0.197 86 D C 0.376 176.794 176.300 0.198 0.000 0.987 86 D CA 1.998 56.081 54.000 0.138 0.000 0.829 86 D CB 0.416 41.284 40.800 0.114 0.000 0.961 86 D HN 0.189 8.611 8.370 0.085 0.000 0.460 87 I N -0.809 119.777 120.570 0.025 0.000 2.416 87 I HA -0.130 3.711 4.170 -0.550 0.000 0.288 87 I C -1.105 175.012 176.117 -0.001 0.000 1.051 87 I CA 0.446 61.593 61.300 -0.256 0.000 1.375 87 I CB 0.601 38.345 38.000 -0.428 0.000 1.407 87 I HN -0.506 7.712 8.210 0.013 0.000 0.516 88 F N 9.403 129.316 119.950 -0.061 0.000 2.564 88 F HA 0.285 4.756 4.527 -0.094 0.000 0.368 88 F C -1.756 173.997 175.800 -0.077 0.000 1.127 88 F CA -1.439 56.542 58.000 -0.031 0.000 1.170 88 F CB 1.128 40.172 39.000 0.073 0.000 1.397 88 F HN 0.218 8.689 8.300 0.285 0.000 0.493 89 L N 7.632 128.489 121.223 -0.610 0.000 2.287 89 L HA 0.193 4.161 4.340 -0.621 0.000 0.280 89 L C -1.236 175.207 176.870 -0.711 0.000 1.055 89 L CA -1.117 53.327 54.840 -0.661 0.000 0.863 89 L CB -0.080 41.628 42.059 -0.585 0.000 1.245 89 L HN -0.020 7.924 8.230 -0.477 0.000 0.432 90 D N 5.796 125.711 120.400 -0.808 0.000 2.422 90 D HA 0.058 4.431 4.640 -0.446 0.000 0.227 90 D C -1.135 175.041 176.300 -0.206 0.000 1.190 90 D CA -0.011 53.686 54.000 -0.506 0.000 0.905 90 D CB -0.021 40.517 40.800 -0.438 0.000 1.034 90 D HN 0.133 7.990 8.370 -0.856 0.000 0.507 91 D N 3.162 123.485 120.400 -0.127 0.000 2.665 91 D HA 0.184 4.837 4.640 0.022 0.000 0.287 91 D C 0.517 176.824 176.300 0.011 0.000 1.266 91 D CA -0.636 53.364 54.000 -0.001 0.000 0.830 91 D CB 2.773 43.641 40.800 0.114 0.000 1.356 91 D HN -0.665 7.610 8.370 -0.159 0.000 0.437 92 V N -3.147 116.790 119.914 0.037 0.000 2.343 92 V HA -0.185 3.952 4.120 0.028 0.000 0.247 92 V C 0.298 176.407 176.094 0.024 0.000 1.051 92 V CA 1.651 63.969 62.300 0.030 0.000 1.036 92 V CB 0.051 31.892 31.823 0.030 0.000 0.654 92 V HN 0.140 8.362 8.190 0.053 0.000 0.451 93 T N -0.771 113.801 114.554 0.030 0.000 2.729 93 T HA -0.057 4.299 4.350 0.009 0.000 0.298 93 T C -0.935 173.738 174.700 -0.045 0.000 1.013 93 T CA 0.610 62.711 62.100 0.003 0.000 0.957 93 T CB 1.168 70.041 68.868 0.009 0.000 1.130 93 T HN -0.480 7.793 8.240 0.055 0.000 0.526 94 V N -1.632 118.201 119.914 -0.134 0.000 4.190 94 V HA -0.388 3.505 4.120 -0.378 0.000 0.437 94 V C -0.538 175.537 176.094 -0.032 0.000 0.680 94 V CA 1.039 63.228 62.300 -0.185 0.000 1.799 94 V CB -1.808 29.888 31.823 -0.212 0.000 2.188 94 V HN 0.162 8.243 8.190 -0.181 0.000 0.488 95 S N 5.801 121.559 115.700 0.096 0.000 2.647 95 S HA -0.137 4.364 4.470 0.050 0.000 0.251 95 S C 0.910 175.519 174.600 0.014 0.000 1.320 95 S CA 0.854 59.095 58.200 0.068 0.000 0.968 95 S CB 0.797 64.051 63.200 0.090 0.000 1.005 95 S HN -0.112 8.351 8.310 0.254 0.000 0.576 96 R N -0.338 120.174 120.500 0.020 0.000 2.081 96 R HA -0.266 4.035 4.340 -0.065 0.000 0.235 96 R C 0.066 176.352 176.300 -0.024 0.000 1.131 96 R CA 2.915 59.013 56.100 -0.003 0.000 0.960 96 R CB 0.273 30.610 30.300 0.062 0.000 0.856 96 R HN 0.216 8.510 8.270 0.041 0.000 0.436 97 R N -5.597 114.899 120.500 -0.005 0.000 2.734 97 R HA 0.319 4.824 4.340 -0.030 -0.183 0.395 97 R C -0.643 175.641 176.300 -0.027 0.000 1.096 97 R CA -1.557 54.529 56.100 -0.024 0.000 1.071 97 R CB -0.642 29.640 30.300 -0.030 0.000 1.348 97 R HN -0.351 7.923 8.270 0.006 0.000 0.600 98 H N 1.273 120.290 119.070 -0.088 0.000 2.400 98 H HA -0.420 4.095 4.556 -0.069 0.000 0.295 98 H C -1.516 173.735 175.328 -0.128 0.000 1.118 98 H CA 3.508 59.502 56.048 -0.089 0.000 1.256 98 H CB 0.548 30.260 29.762 -0.083 0.000 1.365 98 H HN -0.636 7.698 8.280 0.090 0.000 0.502 99 A N -7.892 114.909 122.820 -0.031 0.000 2.572 99 A HA 0.412 4.587 4.320 -0.242 0.000 0.295 99 A C -3.017 174.392 177.584 -0.292 0.000 1.072 99 A CA -1.299 50.618 52.037 -0.201 0.000 0.691 99 A CB 3.331 22.214 19.000 -0.195 0.000 1.291 99 A HN -0.831 7.300 8.150 0.003 0.021 0.404 100 E N -0.221 119.713 120.200 -0.443 0.000 2.340 100 E HA 0.608 4.947 4.350 -0.212 -0.117 0.273 100 E C -2.118 174.139 176.600 -0.572 0.000 0.891 100 E CA -1.988 54.203 56.400 -0.349 0.000 0.757 100 E CB 4.312 33.916 29.700 -0.160 0.000 1.231 100 E HN -0.148 7.925 8.360 -0.479 0.000 0.439 101 F N 0.967 120.922 119.950 0.007 0.000 2.508 101 F HA 0.722 5.427 4.527 0.014 -0.170 0.325 101 F C -0.658 175.170 175.800 0.046 0.000 1.090 101 F CA -1.501 56.520 58.000 0.036 0.000 0.945 101 F CB 3.597 42.648 39.000 0.086 0.000 1.156 101 F HN 0.316 8.702 8.300 0.143 0.000 0.463 102 R N 2.334 122.952 120.500 0.198 0.000 2.628 102 R HA 0.359 4.756 4.340 0.094 0.000 0.288 102 R C -2.358 173.969 176.300 0.044 0.000 0.980 102 R CA -1.432 54.723 56.100 0.092 0.000 0.891 102 R CB 4.518 34.834 30.300 0.026 0.000 1.188 102 R HN 0.145 8.536 8.270 0.202 0.000 0.450 103 L N 5.809 127.008 121.223 -0.040 0.000 2.275 103 L HA 0.346 4.660 4.340 -0.282 -0.144 0.288 103 L C -1.142 175.643 176.870 -0.140 0.000 1.046 103 L CA -0.547 54.169 54.840 -0.206 0.000 0.805 103 L CB 1.453 43.316 42.059 -0.327 0.000 1.193 103 L HN 0.015 8.235 8.230 -0.015 0.000 0.426 104 E N 6.256 126.373 120.200 -0.137 0.000 2.356 104 E HA 0.268 4.572 4.350 -0.078 0.000 0.275 104 E C -1.022 175.528 176.600 -0.083 0.000 0.904 104 E CA -1.245 55.104 56.400 -0.086 0.000 0.757 104 E CB 3.310 32.979 29.700 -0.052 0.000 1.232 104 E HN 0.684 8.944 8.360 -0.167 0.000 0.442 105 N N 4.703 123.366 118.700 -0.062 0.000 2.716 105 N HA -0.445 4.272 4.740 -0.039 0.000 0.250 105 N C -1.053 174.422 175.510 -0.058 0.000 1.033 105 N CA 0.721 53.743 53.050 -0.047 0.000 0.727 105 N CB -1.956 36.513 38.487 -0.030 0.000 0.950 105 N HN 0.593 8.940 8.380 -0.055 0.000 0.541 106 N N -7.724 110.920 118.700 -0.093 0.000 2.725 106 N HA -0.500 4.143 4.740 -0.162 0.000 0.249 106 N C -2.005 173.435 175.510 -0.116 0.000 1.103 106 N CA 1.210 54.193 53.050 -0.112 0.000 0.707 106 N CB -0.293 38.166 38.487 -0.048 0.000 1.043 106 N HN 0.161 8.470 8.380 -0.103 0.009 0.553 107 E N -2.877 117.230 120.200 -0.154 0.000 2.263 107 E HA 0.282 4.649 4.350 0.028 0.000 0.268 107 E C -1.267 175.252 176.600 -0.136 0.000 0.884 107 E CA -1.759 54.601 56.400 -0.067 0.000 0.766 107 E CB 3.145 32.844 29.700 -0.001 0.000 1.196 107 E HN -0.082 8.032 8.360 -0.172 0.143 0.416 108 F N 3.017 122.987 119.950 0.033 0.000 2.459 108 F HA -0.077 4.473 4.527 0.039 0.000 0.346 108 F C -0.090 175.660 175.800 -0.082 0.000 1.128 108 F CA 1.895 59.893 58.000 -0.003 0.000 1.268 108 F CB 0.912 39.920 39.000 0.014 0.000 1.161 108 F HN 0.436 8.973 8.300 0.396 0.000 0.583 109 N N -0.671 118.127 118.700 0.164 0.000 2.571 109 N HA 0.443 5.269 4.740 0.001 -0.086 0.273 109 N C -1.891 173.698 175.510 0.131 0.000 1.340 109 N CA -0.699 52.392 53.050 0.069 0.000 0.789 109 N CB 4.572 43.071 38.487 0.019 0.000 1.514 109 N HN -0.037 8.494 8.380 0.251 0.000 0.499 110 V N 1.477 121.393 119.914 0.004 0.000 2.540 110 V HA 0.481 4.545 4.120 -0.319 -0.135 0.302 110 V C -2.461 173.525 176.094 -0.180 0.000 1.035 110 V CA -2.518 59.686 62.300 -0.160 0.000 0.873 110 V CB 2.405 34.144 31.823 -0.141 0.000 0.992 110 V HN 0.187 8.363 8.190 -0.023 0.000 0.428 111 V N 8.826 128.590 119.914 -0.251 0.000 2.604 111 V HA 0.332 4.376 4.120 -0.127 0.000 0.305 111 V C -2.213 173.761 176.094 -0.200 0.000 1.043 111 V CA -1.425 60.773 62.300 -0.170 0.000 0.888 111 V CB 3.681 35.431 31.823 -0.122 0.000 0.995 111 V HN 1.092 9.054 8.190 -0.381 0.000 0.429 112 D N 5.360 125.669 120.400 -0.151 0.000 2.373 112 D HA 0.243 4.760 4.640 -0.204 0.000 0.227 112 D C 0.249 176.465 176.300 -0.141 0.000 1.091 112 D CA -1.734 52.169 54.000 -0.161 0.000 0.840 112 D CB 1.293 42.020 40.800 -0.121 0.000 1.060 112 D HN -0.322 7.977 8.370 -0.118 0.000 0.502 113 V N 1.743 121.562 119.914 -0.159 0.000 3.647 113 V HA 0.280 4.342 4.120 -0.097 0.000 0.279 113 V C 0.467 176.480 176.094 -0.135 0.000 1.314 113 V CA -1.154 61.073 62.300 -0.122 0.000 1.125 113 V CB 0.052 31.813 31.823 -0.104 0.000 0.907 113 V HN -0.005 8.070 8.190 -0.192 0.000 0.434 114 G N 1.002 109.686 108.800 -0.194 0.000 2.442 114 G HA2 -0.080 3.771 3.960 -0.181 0.000 0.249 114 G HA3 -0.080 3.719 3.960 -0.290 -0.013 0.249 114 G C -0.710 174.122 174.900 -0.113 0.000 1.263 114 G CA -0.139 44.841 45.100 -0.200 0.000 0.846 114 G HN -0.238 8.150 8.290 -0.228 -0.234 0.555 115 S N 3.149 118.802 115.700 -0.079 0.000 2.562 115 S HA -0.041 4.402 4.470 -0.046 0.000 0.281 115 S C 0.491 175.070 174.600 -0.036 0.000 1.333 115 S CA 0.042 58.214 58.200 -0.047 0.000 1.052 115 S CB 0.647 63.828 63.200 -0.032 0.000 0.884 115 S HN -0.101 8.162 8.310 -0.079 0.000 0.506 116 L N 0.161 121.368 121.223 -0.027 0.000 3.876 116 L HA -0.469 3.862 4.340 -0.015 0.000 0.053 116 L C -0.129 176.735 176.870 -0.010 0.000 3.951 116 L CA 2.070 56.900 54.840 -0.016 0.000 1.114 116 L CB -1.211 40.842 42.059 -0.009 0.000 3.271 116 L HN 0.305 8.519 8.230 -0.027 0.000 0.765 117 N N -0.162 118.539 118.700 0.001 0.000 2.503 117 N HA -0.053 4.707 4.740 0.033 0.000 0.267 117 N C -0.252 175.269 175.510 0.019 0.000 1.214 117 N CA 0.036 53.101 53.050 0.025 0.000 0.959 117 N CB 0.443 38.952 38.487 0.036 0.000 1.142 117 N HN -0.102 8.278 8.380 0.000 0.000 0.455 118 G N -0.692 108.148 108.800 0.066 0.000 2.498 118 G HA2 -0.072 3.906 3.960 0.031 0.000 0.181 118 G HA3 -0.072 3.792 3.960 -0.159 0.000 0.181 118 G C -1.134 173.836 174.900 0.117 0.000 1.169 118 G CA -0.093 45.004 45.100 -0.004 0.000 0.992 118 G HN -0.084 8.284 8.290 0.130 0.000 0.490 119 T N 4.982 119.518 114.554 -0.030 0.000 2.928 119 T HA 0.039 4.352 4.350 -0.061 0.000 0.305 119 T C -0.691 174.006 174.700 -0.005 0.000 1.035 119 T CA 2.172 64.248 62.100 -0.041 0.000 1.145 119 T CB 0.009 68.815 68.868 -0.103 0.000 0.963 119 T HN 0.125 8.221 8.240 -0.239 0.000 0.545 120 Y N 2.026 122.343 120.300 0.029 0.000 2.615 120 Y HA 0.422 4.969 4.550 -0.005 0.000 0.341 120 Y C -3.264 172.649 175.900 0.022 0.000 1.089 120 Y CA -2.056 56.052 58.100 0.013 0.000 1.049 120 Y CB 2.182 40.652 38.460 0.018 0.000 1.296 120 Y HN -0.286 7.516 8.280 -0.798 0.000 0.470 121 V N -0.122 119.937 119.914 0.241 0.000 2.540 121 V HA 0.230 4.413 4.120 0.105 0.000 0.302 121 V C -0.716 175.503 176.094 0.209 0.000 1.035 121 V CA -1.831 60.563 62.300 0.157 0.000 0.873 121 V CB 2.587 34.452 31.823 0.070 0.000 0.992 121 V HN -0.426 7.911 8.190 0.245 0.000 0.428 122 N N 7.138 125.954 118.700 0.193 0.000 2.735 122 N HA -0.326 4.497 4.740 0.138 0.000 0.248 122 N C -1.106 174.490 175.510 0.144 0.000 1.083 122 N CA 1.311 54.450 53.050 0.148 0.000 0.703 122 N CB -1.283 37.262 38.487 0.097 0.000 1.005 122 N HN 0.629 9.113 8.380 0.174 0.000 0.550 123 R N -5.422 115.220 120.500 0.237 0.000 3.336 123 R HA -0.395 3.709 4.340 -0.394 0.000 0.260 123 R C -1.745 174.503 176.300 -0.087 0.000 1.032 123 R CA 1.470 57.538 56.100 -0.054 0.000 0.693 123 R CB -0.853 29.413 30.300 -0.057 0.000 1.134 123 R HN 0.281 8.816 8.270 0.464 0.014 0.433 124 E N -2.458 117.766 120.200 0.039 0.000 2.281 124 E HA 0.326 4.653 4.350 -0.039 0.000 0.266 124 E C -2.501 174.150 176.600 0.084 0.000 0.893 124 E CA -3.052 53.361 56.400 0.022 0.000 0.798 124 E CB 2.966 32.691 29.700 0.042 0.000 1.245 124 E HN -0.752 7.747 8.360 0.231 0.000 0.410 125 P HA 0.060 4.572 4.420 0.154 0.000 0.281 125 P C -1.117 176.210 177.300 0.045 0.000 1.286 125 P CA -0.238 62.907 63.100 0.075 0.000 0.772 125 P CB -0.078 31.641 31.700 0.031 0.000 0.862 126 V N 0.812 120.754 119.914 0.046 0.000 3.078 126 V HA 0.351 4.477 4.120 0.010 0.000 0.311 126 V C -0.373 175.720 176.094 -0.002 0.000 1.138 126 V CA -2.878 59.432 62.300 0.017 0.000 1.007 126 V CB 3.302 35.136 31.823 0.018 0.000 1.045 126 V HN -0.483 7.746 8.190 0.066 0.000 0.432 127 D N -0.114 120.279 120.400 -0.013 0.000 2.117 127 D HA -0.110 4.511 4.640 -0.033 0.000 0.197 127 D C 0.171 176.447 176.300 -0.039 0.000 0.987 127 D CA 2.423 56.407 54.000 -0.028 0.000 0.829 127 D CB 0.512 41.297 40.800 -0.025 0.000 0.961 127 D HN 0.086 8.451 8.370 -0.009 0.000 0.460 128 S N -4.421 111.260 115.700 -0.031 0.000 2.567 128 S HA 0.356 4.928 4.470 -0.058 -0.137 0.270 128 S C -2.166 172.417 174.600 -0.028 0.000 1.152 128 S CA -0.960 57.215 58.200 -0.041 0.000 0.835 128 S CB 1.276 64.450 63.200 -0.042 0.000 1.115 128 S HN -0.763 7.535 8.310 -0.021 0.000 0.459 129 A N 2.903 125.704 122.820 -0.032 0.000 2.606 129 A HA 0.333 4.644 4.320 -0.015 0.000 0.293 129 A C -2.539 175.027 177.584 -0.031 0.000 1.082 129 A CA -0.218 51.806 52.037 -0.022 0.000 0.685 129 A CB 2.951 21.944 19.000 -0.011 0.000 1.284 129 A HN 0.304 8.427 8.150 -0.044 0.000 0.408 130 V N 1.759 121.657 119.914 -0.027 0.000 2.432 130 V HA 0.420 4.733 4.120 -0.037 -0.215 0.275 130 V C -0.051 175.998 176.094 -0.074 0.000 1.043 130 V CA -0.491 61.787 62.300 -0.037 0.000 0.925 130 V CB 0.583 32.397 31.823 -0.016 0.000 0.985 130 V HN 0.155 8.335 8.190 -0.017 0.000 0.466 131 L N 7.277 128.401 121.223 -0.166 0.000 2.418 131 L HA 0.020 4.282 4.340 -0.262 -0.079 0.265 131 L C -1.052 175.726 176.870 -0.153 0.000 1.143 131 L CA -0.257 54.357 54.840 -0.377 0.000 0.809 131 L CB 0.780 42.154 42.059 -1.140 0.000 1.124 131 L HN -0.198 7.946 8.230 -0.143 0.000 0.456 132 A N -0.839 122.006 122.820 0.040 0.000 2.606 132 A HA 0.249 4.739 4.320 0.282 0.000 0.293 132 A C -2.367 175.438 177.584 0.368 0.000 1.082 132 A CA -1.426 50.752 52.037 0.235 0.000 0.685 132 A CB 2.882 21.952 19.000 0.116 0.000 1.284 132 A HN 0.510 8.883 8.150 0.034 -0.203 0.408 133 N N 0.569 119.423 118.700 0.255 0.000 2.357 133 N HA -0.430 4.333 4.740 0.037 0.000 0.257 133 N C 1.742 177.310 175.510 0.097 0.000 1.250 133 N CA 1.549 54.664 53.050 0.109 0.000 0.862 133 N CB -0.031 38.474 38.487 0.031 0.000 1.066 133 N HN 0.254 8.766 8.380 0.220 0.000 0.468 134 G N 4.597 113.431 108.800 0.056 0.000 2.141 134 G HA2 -0.480 3.497 3.960 0.029 0.000 0.242 134 G HA3 -0.480 3.518 3.960 0.063 0.000 0.242 134 G C -1.088 173.873 174.900 0.101 0.000 0.982 134 G CA -0.039 45.097 45.100 0.061 0.000 0.662 134 G HN 0.252 8.541 8.290 -0.002 0.000 0.527 135 D N 0.702 121.200 120.400 0.164 0.000 2.253 135 D HA 0.142 4.854 4.640 0.121 0.000 0.249 135 D C -1.782 174.610 176.300 0.153 0.000 1.049 135 D CA -0.204 53.893 54.000 0.162 0.000 0.929 135 D CB 1.552 42.465 40.800 0.188 0.000 1.176 135 D HN -0.708 7.754 8.370 0.223 0.042 0.437 136 E N 1.264 121.536 120.200 0.119 0.000 2.171 136 E HA 0.226 4.640 4.350 0.108 0.000 0.271 136 E C -1.896 174.763 176.600 0.099 0.000 0.916 136 E CA -0.789 55.674 56.400 0.106 0.000 0.774 136 E CB 2.296 32.051 29.700 0.091 0.000 1.128 136 E HN 0.298 8.722 8.360 0.107 0.000 0.403 137 V N 4.980 124.950 119.914 0.094 0.000 2.540 137 V HA 0.212 4.346 4.120 0.022 0.000 0.302 137 V C -2.437 173.661 176.094 0.007 0.000 1.035 137 V CA -1.127 61.206 62.300 0.054 0.000 0.873 137 V CB 3.231 35.125 31.823 0.118 0.000 0.992 137 V HN 0.551 8.803 8.190 0.104 0.000 0.428 138 Q N 6.885 126.615 119.800 -0.117 0.000 2.325 138 Q HA 0.461 4.783 4.340 -0.030 0.000 0.270 138 Q C -1.926 173.921 176.000 -0.254 0.000 1.020 138 Q CA -1.130 54.587 55.803 -0.144 0.000 0.785 138 Q CB 2.871 31.540 28.738 -0.115 0.000 1.259 138 Q HN 0.289 8.431 8.270 -0.213 0.000 0.452 139 I N 6.065 126.570 120.570 -0.109 0.000 2.436 139 I HA 0.230 4.298 4.170 -0.171 0.000 0.289 139 I C -0.200 175.838 176.117 -0.131 0.000 1.010 139 I CA -1.203 60.016 61.300 -0.136 0.000 1.098 139 I CB 2.276 40.222 38.000 -0.089 0.000 1.266 139 I HN -0.199 7.997 8.210 -0.023 0.000 0.434 140 G N 9.156 117.806 108.800 -0.251 0.000 2.651 140 G HA2 -0.431 3.416 3.960 -0.187 0.000 0.315 140 G HA3 -0.431 3.411 3.960 -0.197 0.000 0.315 140 G C -0.170 174.711 174.900 -0.031 0.000 1.258 140 G CA 1.401 46.393 45.100 -0.179 0.000 1.002 140 G HN 0.254 8.368 8.290 -0.295 0.000 0.551 141 K N 3.332 123.727 120.400 -0.008 0.000 2.374 141 K HA 0.169 4.439 4.320 -0.084 0.000 0.196 141 K C -0.344 176.098 176.600 -0.264 0.000 1.023 141 K CA -0.526 55.680 56.287 -0.134 0.000 1.103 141 K CB -0.007 32.359 32.500 -0.224 0.000 0.848 141 K HN 0.136 8.427 8.250 0.069 0.000 0.528 142 F N 0.597 120.511 119.950 -0.060 0.000 2.397 142 F HA 0.002 4.520 4.527 -0.015 0.000 0.331 142 F C -1.299 174.486 175.800 -0.026 0.000 1.090 142 F CA 0.251 58.230 58.000 -0.035 0.000 1.065 142 F CB 2.078 41.053 39.000 -0.043 0.000 1.184 142 F HN -0.508 7.881 8.300 0.255 0.063 0.499 143 R N 2.099 122.693 120.500 0.156 0.000 2.437 143 R HA 0.278 4.665 4.340 0.078 0.000 0.310 143 R C -2.040 174.332 176.300 0.120 0.000 0.955 143 R CA -0.752 55.408 56.100 0.100 0.000 0.851 143 R CB 2.190 32.528 30.300 0.063 0.000 1.161 143 R HN -0.075 8.291 8.270 0.161 0.000 0.446 144 L N 5.287 126.571 121.223 0.101 0.000 2.354 144 L HA 0.582 5.169 4.340 0.108 -0.182 0.264 144 L C -2.060 174.863 176.870 0.089 0.000 1.008 144 L CA -0.980 53.922 54.840 0.103 0.000 0.819 144 L CB 4.452 46.575 42.059 0.107 0.000 1.339 144 L HN 0.632 8.911 8.230 0.081 0.000 0.420 145 V N 0.121 120.079 119.914 0.073 0.000 2.495 145 V HA 0.327 4.506 4.120 0.100 0.000 0.298 145 V C -2.298 173.834 176.094 0.065 0.000 1.031 145 V CA -2.305 60.038 62.300 0.072 0.000 0.871 145 V CB 3.411 35.255 31.823 0.035 0.000 0.988 145 V HN 0.160 8.386 8.190 0.061 0.000 0.432 146 F N 10.694 130.621 119.950 -0.039 0.000 2.421 146 F HA 0.198 4.645 4.527 -0.134 0.000 0.358 146 F C -2.296 173.449 175.800 -0.092 0.000 1.115 146 F CA -0.844 57.103 58.000 -0.088 0.000 1.160 146 F CB 1.036 39.998 39.000 -0.063 0.000 1.123 146 F HN -0.139 8.309 8.300 0.246 0.000 0.508 147 L N 7.360 128.092 121.223 -0.819 0.000 2.371 147 L HA 0.712 4.909 4.340 -0.423 -0.111 0.262 147 L C -1.252 175.139 176.870 -0.799 0.000 1.006 147 L CA -1.654 52.818 54.840 -0.613 0.000 0.818 147 L CB 4.582 46.423 42.059 -0.364 0.000 1.354 147 L HN 0.058 7.747 8.230 -0.902 0.000 0.415 148 T N -2.141 112.094 114.554 -0.532 0.000 2.916 148 T HA 0.393 4.478 4.350 -0.442 0.000 0.292 148 T C -0.042 174.479 174.700 -0.299 0.000 1.064 148 T CA -2.355 59.513 62.100 -0.387 0.000 1.011 148 T CB 2.838 71.592 68.868 -0.189 0.000 1.152 148 T HN 0.666 9.095 8.240 -0.411 -0.436 0.510 149 G N 1.018 109.713 108.800 -0.175 0.000 2.428 149 G HA2 -0.177 3.696 3.960 -0.144 0.000 0.293 149 G HA3 -0.177 3.767 3.960 -0.026 0.000 0.293 149 G C -0.531 174.412 174.900 0.071 0.000 1.059 149 G CA 0.180 45.234 45.100 -0.077 0.000 1.194 149 G HN 0.256 8.460 8.290 -0.142 0.000 0.435 150 H N 3.576 122.629 119.070 -0.029 0.000 2.547 150 H HA 0.203 4.760 4.556 0.002 0.000 0.362 150 H C 0.776 176.100 175.328 -0.006 0.000 1.181 150 H CA -2.351 53.692 56.048 -0.008 0.000 1.376 150 H CB 0.894 30.653 29.762 -0.006 0.000 1.488 150 H HN -0.526 7.567 8.280 -0.311 0.000 0.583 151 K N 0.458 120.910 120.400 0.088 0.000 2.444 151 K HA -0.032 4.292 4.320 0.007 0.000 0.193 151 K C -0.293 176.240 176.600 -0.112 0.000 1.024 151 K CA -0.258 56.026 56.287 -0.006 0.000 1.077 151 K CB 0.010 32.517 32.500 0.012 0.000 0.833 151 K HN 0.312 8.627 8.250 0.109 0.000 0.517 152 Q N -4.142 115.522 119.800 -0.227 0.000 2.422 152 Q HA -0.393 3.775 4.340 -0.285 0.000 0.245 152 Q C -0.252 175.677 176.000 -0.119 0.000 0.922 152 Q CA 0.718 56.359 55.803 -0.269 0.000 1.192 152 Q CB -0.853 27.674 28.738 -0.351 0.000 1.641 152 Q HN 0.186 8.266 8.270 -0.199 0.070 0.552 153 G N -1.716 107.044 108.800 -0.066 0.000 2.913 153 G HA2 -0.088 3.848 3.960 -0.039 0.000 0.145 153 G HA3 -0.088 3.860 3.960 -0.019 0.000 0.145 153 G C -0.715 174.171 174.900 -0.023 0.000 1.801 153 G CA -0.208 44.871 45.100 -0.035 0.000 1.033 153 G HN -0.281 7.909 8.290 -0.054 0.067 0.495 154 E N 0.800 120.997 120.200 -0.006 0.000 2.452 154 E HA -0.201 4.148 4.350 -0.003 0.000 0.261 154 E C -0.851 175.755 176.600 0.009 0.000 0.987 154 E CA 0.156 56.557 56.400 0.003 0.000 0.926 154 E CB 0.326 30.034 29.700 0.013 0.000 0.934 154 E HN -0.094 8.265 8.360 -0.001 0.000 0.452 155 D N 1.531 121.935 120.400 0.007 0.000 2.325 155 D HA -0.102 4.551 4.640 0.023 0.000 0.225 155 D C -0.540 175.783 176.300 0.038 0.000 1.096 155 D CA -0.208 53.802 54.000 0.017 0.000 0.844 155 D CB -0.073 40.727 40.800 0.000 0.000 0.925 155 D HN 0.067 8.437 8.370 0.001 0.000 0.513 156 L N -0.435 120.814 121.223 0.043 0.000 2.455 156 L HA -0.076 4.306 4.340 0.071 0.000 0.272 156 L C 0.402 177.329 176.870 0.095 0.000 1.174 156 L CA 0.808 55.688 54.840 0.067 0.000 0.869 156 L CB 0.271 42.365 42.059 0.059 0.000 1.130 156 L HN -0.445 7.713 8.230 0.032 0.091 0.474 157 E N 1.168 121.455 120.200 0.145 0.000 3.542 157 E HA 0.106 4.526 4.350 0.117 0.000 0.228 157 E C -1.207 175.565 176.600 0.288 0.000 1.260 157 E CA -0.351 56.159 56.400 0.184 0.000 1.344 157 E CB 1.288 31.125 29.700 0.228 0.000 2.701 157 E HN 0.486 8.941 8.360 0.158 0.000 0.629 158 H N 0.202 119.343 119.070 0.119 0.000 3.149 158 H HA 0.405 5.042 4.556 0.135 0.000 0.334 158 H C -1.508 173.953 175.328 0.222 0.000 1.000 158 H CA -0.405 55.727 56.048 0.141 0.000 1.415 158 H CB 0.558 30.383 29.762 0.104 0.000 1.819 158 H HN -0.151 8.496 8.280 0.613 0.000 0.486 159 H N 3.634 122.734 119.070 0.051 0.000 3.123 159 H HA -0.007 4.487 4.556 -0.104 0.000 0.346 159 H C -1.645 173.791 175.328 0.180 0.000 1.138 159 H CA 0.103 56.160 56.048 0.014 0.000 1.273 159 H CB 1.486 31.258 29.762 0.017 0.000 1.926 159 H HN 0.187 8.612 8.280 0.243 0.000 0.524 160 H N 5.686 124.368 119.070 -0.646 0.000 2.638 160 H HA 0.284 4.753 4.556 -0.145 0.000 0.303 160 H C -0.628 174.461 175.328 -0.398 0.000 1.034 160 H CA -0.444 55.399 56.048 -0.341 0.000 1.225 160 H CB 0.231 29.872 29.762 -0.202 0.000 1.394 160 H HN 0.386 8.217 8.280 -0.749 0.000 0.477 161 H N 5.206 123.975 119.070 -0.501 0.000 2.533 161 H HA 0.200 4.650 4.556 -0.176 0.000 0.281 161 H C -1.435 173.740 175.328 -0.254 0.000 1.238 161 H CA -1.470 54.443 56.048 -0.225 0.000 1.024 161 H CB -0.323 29.475 29.762 0.060 0.000 1.604 161 H HN 0.350 8.371 8.280 -0.431 0.000 0.531 162 H N 0.438 118.992 119.070 -0.860 0.000 2.974 162 H HA 0.076 4.457 4.556 -0.291 0.000 0.366 162 H C -0.852 174.413 175.328 -0.105 0.000 1.155 162 H CA 0.117 55.852 56.048 -0.521 0.000 1.186 162 H CB 1.932 31.329 29.762 -0.609 0.000 1.799 162 H HN -0.394 7.156 8.280 -1.092 0.074 0.541 163 H N 0.000 118.760 119.070 -0.517 0.000 2.539 163 H HA 0.000 4.427 4.556 -0.215 0.000 0.296 163 H CA 0.000 55.963 56.048 -0.142 0.000 1.023 163 H CB 0.000 29.848 29.762 0.143 0.000 1.292 163 H HN 0.000 7.741 8.280 -0.899 0.000 0.496