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 1mx8_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVDFNGYWKM LSNENFEEYL RALDVNVALR KIANLLKPDK EIVQDGDHMI DATA SEQUENCE IRTLSTFRNY IMDFQVGKEF EEDLTGIDDR KCMTTVSWDG DKLQCVQKGE DATA SEQUENCE KEGRGWTQWI EGDELHLEMR AEGVTCKQVF KKVH 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 P HA 0.000 4.455 4.420 0.058 0.000 0.216 1 P C 0.000 177.343 177.300 0.072 0.000 1.155 1 P CA 0.000 63.141 63.100 0.068 0.000 0.800 1 P CB 0.000 31.744 31.700 0.072 0.000 0.726 2 V N 0.087 120.045 119.914 0.073 0.000 2.697 2 V HA 0.180 4.296 4.120 -0.006 0.000 0.300 2 V C -1.427 174.727 176.094 0.099 0.000 1.115 2 V CA 0.078 62.420 62.300 0.070 0.000 0.912 2 V CB 2.160 34.081 31.823 0.162 0.000 1.024 2 V HN -0.314 7.919 8.190 0.072 0.000 0.431 3 D N 3.047 123.472 120.400 0.041 0.000 2.381 3 D HA 0.184 4.937 4.640 0.188 0.000 0.245 3 D C -1.094 175.289 176.300 0.138 0.000 1.297 3 D CA -0.626 53.450 54.000 0.127 0.000 0.931 3 D CB -0.011 40.855 40.800 0.110 0.000 1.334 3 D HN -0.159 8.162 8.370 -0.083 0.000 0.535 4 F N -0.281 119.746 119.950 0.128 0.000 2.234 4 F HA -0.187 4.421 4.527 0.135 0.000 0.299 4 F C 0.412 176.384 175.800 0.286 0.000 1.087 4 F CA 2.340 60.432 58.000 0.154 0.000 1.340 4 F CB 0.170 39.189 39.000 0.031 0.000 1.031 4 F HN -0.368 8.390 8.300 0.551 -0.128 0.500 5 N N -1.183 117.730 118.700 0.354 0.000 2.383 5 N HA -0.341 4.695 4.740 0.215 -0.167 0.295 5 N C -0.198 175.437 175.510 0.209 0.000 1.281 5 N CA 0.922 54.112 53.050 0.234 0.000 1.048 5 N CB -1.483 37.087 38.487 0.139 0.000 1.455 5 N HN -0.159 8.398 8.380 0.323 0.017 0.488 6 G N 0.285 109.244 108.800 0.264 0.000 2.588 6 G HA2 0.013 3.973 3.960 -0.001 0.000 0.281 6 G HA3 0.013 3.944 3.960 -0.049 0.000 0.281 6 G C -3.717 171.193 174.900 0.016 0.000 1.223 6 G CA 0.098 45.234 45.100 0.061 0.000 0.871 6 G HN -0.188 8.313 8.290 0.374 0.014 0.492 7 Y N 0.268 120.219 120.300 -0.582 0.000 2.391 7 Y HA 0.316 4.764 4.550 -0.170 0.000 0.341 7 Y C -1.961 173.427 175.900 -0.853 0.000 0.965 7 Y CA -2.356 55.457 58.100 -0.479 0.000 1.067 7 Y CB 3.063 41.341 38.460 -0.302 0.000 1.199 7 Y HN -0.034 7.913 8.280 -0.555 0.000 0.450 8 W N 5.561 126.808 121.300 -0.088 0.000 2.830 8 W HA 0.456 5.190 4.660 -0.145 -0.161 0.335 8 W C -2.287 174.065 176.519 -0.279 0.000 1.043 8 W CA -1.467 55.774 57.345 -0.174 0.000 1.239 8 W CB 2.696 32.100 29.460 -0.094 0.000 1.378 8 W HN 0.670 8.982 8.180 0.220 0.000 0.456 9 K N -0.256 120.108 120.400 -0.060 0.000 2.207 9 K HA 0.495 4.763 4.320 -0.086 0.000 0.255 9 K C -1.354 175.338 176.600 0.153 0.000 0.941 9 K CA -2.038 54.212 56.287 -0.063 0.000 0.825 9 K CB 3.292 35.672 32.500 -0.199 0.000 1.119 9 K HN 0.975 9.099 8.250 -0.050 0.097 0.430 10 M N 4.959 124.684 119.600 0.207 0.000 2.217 10 M HA -0.161 4.563 4.480 0.407 0.000 0.354 10 M C -0.869 175.459 176.300 0.045 0.000 1.225 10 M CA 1.238 56.695 55.300 0.261 0.000 1.137 10 M CB 0.704 33.445 32.600 0.235 0.000 1.576 10 M HN 0.751 9.107 8.290 0.110 0.000 0.461 11 L N 6.825 128.037 121.223 -0.018 0.000 2.185 11 L HA 0.096 4.414 4.340 -0.036 0.000 0.198 11 L C -0.047 176.781 176.870 -0.071 0.000 1.079 11 L CA 1.128 55.937 54.840 -0.051 0.000 0.780 11 L CB 1.219 43.236 42.059 -0.070 0.000 0.955 11 L HN 0.594 8.793 8.230 -0.051 0.000 0.462 12 S N -5.074 110.561 115.700 -0.109 0.000 2.790 12 S HA 0.176 4.598 4.470 -0.080 0.000 0.292 12 S C -2.424 172.096 174.600 -0.133 0.000 1.197 12 S CA -0.682 57.459 58.200 -0.098 0.000 0.851 12 S CB 1.808 64.963 63.200 -0.074 0.000 1.217 12 S HN -0.622 7.602 8.310 -0.144 0.000 0.526 13 N N -1.741 116.912 118.700 -0.078 0.000 2.452 13 N HA 0.281 4.966 4.740 -0.091 0.000 0.277 13 N C -1.128 174.393 175.510 0.017 0.000 1.078 13 N CA 0.294 53.315 53.050 -0.047 0.000 0.947 13 N CB 1.797 40.279 38.487 -0.007 0.000 1.655 13 N HN 0.121 8.474 8.380 -0.046 0.000 0.490 14 E N 1.631 121.839 120.200 0.015 0.000 2.431 14 E HA 0.059 4.425 4.350 0.027 0.000 0.200 14 E C -0.286 176.351 176.600 0.062 0.000 0.995 14 E CA 0.078 56.495 56.400 0.028 0.000 0.915 14 E CB 0.949 30.650 29.700 0.002 0.000 0.930 14 E HN 0.215 8.568 8.360 -0.011 0.000 0.496 15 N N -1.654 117.105 118.700 0.098 0.000 2.475 15 N HA 0.072 4.877 4.740 0.109 0.000 0.272 15 N C -1.013 174.639 175.510 0.237 0.000 1.482 15 N CA 0.333 53.462 53.050 0.130 0.000 0.863 15 N CB 0.471 39.012 38.487 0.089 0.000 1.400 15 N HN -0.117 8.319 8.380 0.093 0.000 0.489 16 F N 2.170 122.169 119.950 0.081 0.000 2.407 16 F HA -0.157 4.498 4.527 0.214 0.000 0.299 16 F C 0.551 176.446 175.800 0.159 0.000 1.097 16 F CA 1.461 59.548 58.000 0.146 0.000 1.422 16 F CB 0.078 39.134 39.000 0.094 0.000 1.067 16 F HN 0.145 8.636 8.300 0.318 0.000 0.539 17 E N -0.949 119.298 120.200 0.080 0.000 2.076 17 E HA -0.151 4.115 4.350 -0.141 0.000 0.190 17 E C 1.910 178.489 176.600 -0.035 0.000 0.979 17 E CA 2.792 59.173 56.400 -0.033 0.000 0.807 17 E CB -0.494 29.222 29.700 0.026 0.000 0.761 17 E HN 0.039 8.469 8.360 0.176 0.036 0.454 18 E N -1.420 118.803 120.200 0.038 0.000 2.208 18 E HA -0.230 4.126 4.350 0.010 0.000 0.193 18 E C 2.056 178.691 176.600 0.059 0.000 0.988 18 E CA 2.491 58.917 56.400 0.043 0.000 0.828 18 E CB -0.092 29.650 29.700 0.071 0.000 0.763 18 E HN 0.220 8.626 8.360 0.076 0.000 0.478 19 Y N -0.444 119.845 120.300 -0.020 0.000 2.457 19 Y HA -0.242 4.322 4.550 0.023 0.000 0.292 19 Y C 1.129 176.999 175.900 -0.050 0.000 1.125 19 Y CA 2.617 60.718 58.100 0.001 0.000 1.254 19 Y CB -0.080 38.420 38.460 0.068 0.000 1.012 19 Y HN -0.583 7.782 8.280 0.197 0.033 0.555 20 L N -1.848 119.185 121.223 -0.317 0.000 2.240 20 L HA -0.301 3.704 4.340 -0.559 0.000 0.211 20 L C 1.903 178.601 176.870 -0.287 0.000 1.106 20 L CA 2.299 56.896 54.840 -0.406 0.000 0.793 20 L CB -0.406 41.444 42.059 -0.349 0.000 0.927 20 L HN -0.504 7.482 8.230 -0.141 0.159 0.446 21 R N -1.297 119.088 120.500 -0.191 0.000 2.148 21 R HA -0.275 3.997 4.340 -0.112 0.000 0.223 21 R C 2.128 178.357 176.300 -0.118 0.000 1.088 21 R CA 2.999 59.026 56.100 -0.121 0.000 0.985 21 R CB -0.395 29.865 30.300 -0.066 0.000 0.880 21 R HN -0.491 7.542 8.270 -0.160 0.141 0.451 22 A N -1.576 121.151 122.820 -0.154 0.000 1.968 22 A HA -0.130 4.245 4.320 -0.057 -0.089 0.217 22 A C 0.445 177.950 177.584 -0.131 0.000 1.169 22 A CA 2.230 54.200 52.037 -0.111 0.000 0.638 22 A CB -0.115 18.837 19.000 -0.079 0.000 0.812 22 A HN -0.695 7.182 8.150 -0.204 0.150 0.446 23 L N -6.164 114.927 121.223 -0.220 0.000 2.667 23 L HA 0.038 4.312 4.340 -0.110 0.000 0.232 23 L C -1.269 175.524 176.870 -0.128 0.000 1.138 23 L CA -0.963 53.775 54.840 -0.171 0.000 0.921 23 L CB -0.242 41.678 42.059 -0.231 0.000 1.180 23 L HN -0.811 7.206 8.230 -0.320 0.021 0.487 24 D N -3.869 116.457 120.400 -0.124 0.000 2.812 24 D HA -0.413 4.242 4.640 -0.087 -0.067 0.237 24 D C -0.799 175.448 176.300 -0.089 0.000 1.162 24 D CA 0.793 54.739 54.000 -0.091 0.000 0.740 24 D CB -2.354 38.410 40.800 -0.061 0.000 1.000 24 D HN -0.712 7.429 8.370 -0.139 0.146 0.416 25 V N 0.532 120.377 119.914 -0.116 0.000 2.649 25 V HA -0.064 4.006 4.120 -0.084 0.000 0.292 25 V C 0.117 176.166 176.094 -0.076 0.000 1.055 25 V CA -0.182 62.056 62.300 -0.103 0.000 1.023 25 V CB 1.232 32.970 31.823 -0.142 0.000 0.992 25 V HN 0.158 8.161 8.190 -0.145 0.100 0.480 26 N N 6.949 125.617 118.700 -0.053 0.000 2.239 26 N HA -0.231 4.489 4.740 -0.032 0.000 0.225 26 N C 0.959 176.448 175.510 -0.036 0.000 1.283 26 N CA 1.074 54.103 53.050 -0.035 0.000 0.868 26 N CB 0.555 39.030 38.487 -0.019 0.000 1.098 26 N HN 0.330 8.680 8.380 -0.050 0.000 0.436 27 V N 0.445 120.345 119.914 -0.024 0.000 2.809 27 V HA -0.330 3.773 4.120 -0.028 0.000 0.256 27 V C 0.895 176.984 176.094 -0.009 0.000 1.080 27 V CA 2.731 65.019 62.300 -0.019 0.000 1.102 27 V CB 0.136 31.952 31.823 -0.011 0.000 0.705 27 V HN 0.269 8.448 8.190 -0.019 0.000 0.475 28 A N 0.239 123.058 122.820 -0.001 0.000 1.874 28 A HA -0.139 4.192 4.320 0.018 0.000 0.214 28 A C 1.787 179.382 177.584 0.018 0.000 1.189 28 A CA 2.678 54.724 52.037 0.015 0.000 0.615 28 A CB -0.906 18.109 19.000 0.024 0.000 0.830 28 A HN -0.065 8.046 8.150 -0.004 0.037 0.443 29 L N -1.730 119.496 121.223 0.006 0.000 2.131 29 L HA -0.308 4.050 4.340 0.030 0.000 0.210 29 L C 2.010 178.865 176.870 -0.025 0.000 1.092 29 L CA 2.516 57.357 54.840 0.002 0.000 0.759 29 L CB -0.319 41.732 42.059 -0.013 0.000 0.903 29 L HN -0.107 8.123 8.230 -0.001 0.000 0.435 30 R N -2.221 118.253 120.500 -0.043 0.000 2.115 30 R HA -0.314 3.956 4.340 -0.117 0.000 0.226 30 R C 1.714 178.002 176.300 -0.020 0.000 1.100 30 R CA 3.111 59.172 56.100 -0.066 0.000 0.980 30 R CB -0.442 29.815 30.300 -0.072 0.000 0.875 30 R HN -0.519 7.696 8.270 -0.035 0.033 0.445 31 K N -1.113 119.286 120.400 -0.002 0.000 2.062 31 K HA -0.193 4.138 4.320 0.018 0.000 0.205 31 K C 2.423 179.035 176.600 0.021 0.000 1.051 31 K CA 2.651 58.947 56.287 0.015 0.000 0.941 31 K CB 0.080 32.592 32.500 0.020 0.000 0.719 31 K HN -0.733 7.378 8.250 -0.005 0.136 0.440 32 I N -0.907 119.671 120.570 0.014 0.000 2.286 32 I HA -0.372 3.801 4.170 0.005 0.000 0.245 32 I C 1.496 177.564 176.117 -0.082 0.000 1.104 32 I CA 3.120 64.409 61.300 -0.019 0.000 1.397 32 I CB 0.324 38.335 38.000 0.017 0.000 1.072 32 I HN -0.180 8.040 8.210 0.016 0.000 0.417 33 A N -2.413 120.394 122.820 -0.020 0.000 2.070 33 A HA -0.348 3.989 4.320 0.029 0.000 0.220 33 A C 0.434 178.153 177.584 0.224 0.000 1.159 33 A CA 2.693 54.788 52.037 0.097 0.000 0.656 33 A CB -0.816 18.264 19.000 0.132 0.000 0.800 33 A HN -0.086 7.947 8.150 -0.010 0.111 0.453 34 N N -4.178 114.601 118.700 0.132 0.000 2.216 34 N HA -0.198 4.695 4.740 0.256 0.000 0.183 34 N C 1.065 176.620 175.510 0.076 0.000 1.017 34 N CA 2.327 55.464 53.050 0.144 0.000 0.861 34 N CB 0.326 38.864 38.487 0.086 0.000 0.986 34 N HN -0.558 7.700 8.380 0.068 0.163 0.428 35 L N -4.357 116.882 121.223 0.027 0.000 2.418 35 L HA -0.055 4.293 4.340 0.013 0.000 0.218 35 L C -0.203 176.648 176.870 -0.030 0.000 1.125 35 L CA 0.634 55.475 54.840 0.002 0.000 0.835 35 L CB 0.410 42.470 42.059 0.001 0.000 0.953 35 L HN -0.765 7.474 8.230 0.016 0.000 0.454 36 L N -1.503 119.686 121.223 -0.056 0.000 2.379 36 L HA -0.004 4.275 4.340 -0.103 0.000 0.269 36 L C -1.609 175.226 176.870 -0.059 0.000 1.084 36 L CA 0.240 55.022 54.840 -0.097 0.000 0.802 36 L CB 1.207 43.142 42.059 -0.208 0.000 1.175 36 L HN -0.833 7.289 8.230 -0.026 0.093 0.448 37 K N -0.790 119.572 120.400 -0.064 0.000 2.889 37 K HA 0.368 4.602 4.320 -0.143 0.000 0.252 37 K C -2.997 173.589 176.600 -0.024 0.000 1.308 37 K CA -2.314 53.927 56.287 -0.077 0.000 0.952 37 K CB -1.241 31.214 32.500 -0.074 0.000 1.341 37 K HN 0.185 8.402 8.250 -0.054 0.000 0.548 38 P HA -0.180 4.261 4.420 0.034 0.000 0.264 38 P C -1.168 176.134 177.300 0.004 0.000 1.173 38 P CA 0.026 63.140 63.100 0.023 0.000 0.761 38 P CB 0.254 31.985 31.700 0.053 0.000 0.794 39 D N 3.691 124.094 120.400 0.005 0.000 2.349 39 D HA 0.201 4.801 4.640 -0.068 0.000 0.232 39 D C -0.692 175.613 176.300 0.008 0.000 1.071 39 D CA -0.118 53.864 54.000 -0.030 0.000 0.832 39 D CB 1.748 42.521 40.800 -0.045 0.000 1.086 39 D HN -0.170 8.221 8.370 0.034 0.000 0.504 40 K N 3.891 124.258 120.400 -0.055 0.000 2.234 40 K HA 0.210 4.744 4.320 -0.003 -0.216 0.282 40 K C -1.418 175.296 176.600 0.189 0.000 1.039 40 K CA -0.399 55.880 56.287 -0.014 0.000 0.928 40 K CB 1.758 34.128 32.500 -0.216 0.000 1.039 40 K HN -0.048 8.116 8.250 -0.144 0.000 0.470 41 E N 5.466 125.780 120.200 0.191 0.000 2.331 41 E HA 0.363 4.956 4.350 0.406 0.000 0.243 41 E C -1.075 175.601 176.600 0.126 0.000 0.925 41 E CA -1.303 55.243 56.400 0.244 0.000 0.760 41 E CB 2.203 31.979 29.700 0.126 0.000 1.254 41 E HN -0.298 8.116 8.360 0.091 0.000 0.419 42 I N 5.876 126.569 120.570 0.205 0.000 2.519 42 I HA 0.261 4.627 4.170 0.019 -0.185 0.287 42 I C -0.252 175.921 176.117 0.093 0.000 1.047 42 I CA -0.077 61.297 61.300 0.123 0.000 1.381 42 I CB 1.476 39.605 38.000 0.216 0.000 1.417 42 I HN -0.042 8.396 8.210 0.380 0.000 0.540 43 V N 6.258 126.178 119.914 0.010 0.000 2.380 43 V HA 0.309 4.442 4.120 0.022 0.000 0.272 43 V C -1.655 174.416 176.094 -0.038 0.000 1.011 43 V CA -1.024 61.267 62.300 -0.015 0.000 0.826 43 V CB 0.287 32.075 31.823 -0.057 0.000 1.040 43 V HN 0.506 8.674 8.190 -0.036 0.000 0.441 44 Q N 7.257 127.064 119.800 0.012 0.000 2.314 44 Q HA -0.149 4.175 4.340 -0.026 0.000 0.258 44 Q C -0.887 175.109 176.000 -0.006 0.000 0.954 44 Q CA 0.830 56.637 55.803 0.006 0.000 0.890 44 Q CB 0.734 29.514 28.738 0.068 0.000 1.210 44 Q HN 0.271 8.577 8.270 0.059 0.000 0.410 45 D N 5.927 126.320 120.400 -0.012 0.000 3.036 45 D HA 0.121 4.763 4.640 0.004 0.000 0.244 45 D C -0.553 175.763 176.300 0.026 0.000 1.337 45 D CA 0.328 54.328 54.000 -0.001 0.000 0.829 45 D CB 0.918 41.704 40.800 -0.024 0.000 1.478 45 D HN 0.018 8.380 8.370 -0.015 0.000 0.570 46 G N 4.338 113.149 108.800 0.019 0.000 2.527 46 G HA2 -0.362 3.601 3.960 0.004 0.000 0.262 46 G HA3 -0.362 3.614 3.960 0.027 0.000 0.262 46 G C -0.502 174.411 174.900 0.021 0.000 1.153 46 G CA 0.418 45.529 45.100 0.018 0.000 0.954 46 G HN -0.143 8.155 8.290 0.013 0.000 0.552 47 D N 5.382 125.803 120.400 0.035 0.000 2.349 47 D HA 0.034 4.682 4.640 0.013 0.000 0.215 47 D C -1.365 174.982 176.300 0.078 0.000 1.016 47 D CA 0.507 54.526 54.000 0.031 0.000 0.870 47 D CB 0.550 41.357 40.800 0.011 0.000 0.917 47 D HN 0.187 8.579 8.370 0.037 0.000 0.524 48 H N -0.655 118.393 119.070 -0.035 0.000 2.511 48 H HA 0.229 4.748 4.556 -0.062 0.000 0.328 48 H C -2.276 173.022 175.328 -0.049 0.000 1.044 48 H CA -1.239 54.780 56.048 -0.047 0.000 1.212 48 H CB 1.592 31.330 29.762 -0.040 0.000 1.428 48 H HN -0.782 7.504 8.280 0.141 0.078 0.483 49 M N 7.986 127.627 119.600 0.068 0.000 2.204 49 M HA 0.334 4.882 4.480 -0.134 -0.148 0.293 49 M C -2.737 173.484 176.300 -0.132 0.000 0.994 49 M CA -0.880 54.368 55.300 -0.087 0.000 0.925 49 M CB 3.407 35.959 32.600 -0.079 0.000 1.577 49 M HN -0.021 8.413 8.290 0.241 0.000 0.439 50 I N 6.262 126.705 120.570 -0.211 0.000 2.377 50 I HA 0.472 4.734 4.170 -0.172 -0.195 0.293 50 I C -1.670 174.337 176.117 -0.183 0.000 0.987 50 I CA -1.407 59.773 61.300 -0.200 0.000 1.185 50 I CB 3.262 41.129 38.000 -0.223 0.000 1.341 50 I HN -0.114 7.969 8.210 -0.211 0.000 0.455 51 I N 8.344 128.776 120.570 -0.229 0.000 2.371 51 I HA 0.193 4.264 4.170 -0.166 0.000 0.282 51 I C -1.357 174.652 176.117 -0.180 0.000 1.031 51 I CA -1.037 60.120 61.300 -0.238 0.000 1.180 51 I CB 0.565 38.319 38.000 -0.409 0.000 1.336 51 I HN -0.137 7.932 8.210 -0.236 0.000 0.467 52 R N 7.500 127.943 120.500 -0.097 0.000 2.679 52 R HA 0.070 4.368 4.340 -0.070 0.000 0.269 52 R C -0.947 175.328 176.300 -0.042 0.000 1.076 52 R CA -0.613 55.455 56.100 -0.054 0.000 1.160 52 R CB 0.783 31.078 30.300 -0.009 0.000 1.054 52 R HN -0.159 7.977 8.270 -0.065 0.095 0.507 53 T N 1.475 116.027 114.554 -0.003 0.000 3.566 53 T HA 0.161 4.526 4.350 0.025 0.000 0.330 53 T C -2.021 172.726 174.700 0.078 0.000 0.877 53 T CA -0.010 62.111 62.100 0.034 0.000 1.030 53 T CB 1.070 69.964 68.868 0.044 0.000 1.033 53 T HN 0.330 8.574 8.240 0.006 0.000 0.463 54 L N 6.657 127.929 121.223 0.083 0.000 2.401 54 L HA 0.476 4.880 4.340 0.108 0.000 0.263 54 L C -0.616 176.317 176.870 0.105 0.000 1.004 54 L CA -0.727 54.172 54.840 0.098 0.000 0.881 54 L CB 0.273 42.387 42.059 0.092 0.000 1.219 54 L HN -0.242 8.032 8.230 0.073 0.000 0.441 55 S N 1.944 117.724 115.700 0.133 0.000 2.554 55 S HA 0.288 4.818 4.470 0.100 0.000 0.226 55 S C 0.126 174.864 174.600 0.230 0.000 0.980 55 S CA -1.168 57.117 58.200 0.142 0.000 0.939 55 S CB 0.453 63.725 63.200 0.119 0.000 0.832 55 S HN 0.684 9.084 8.310 0.149 0.000 0.486 56 T N -1.406 113.269 114.554 0.202 0.000 5.221 56 T HA -0.235 4.192 4.350 0.129 0.000 0.299 56 T C -0.729 174.129 174.700 0.263 0.000 1.489 56 T CA 1.585 63.803 62.100 0.197 0.000 2.593 56 T CB -0.536 68.434 68.868 0.171 0.000 1.859 56 T HN -0.171 8.088 8.240 0.158 0.076 0.982 57 F N -0.251 119.731 119.950 0.053 0.000 2.532 57 F HA 0.140 4.692 4.527 0.043 0.000 0.276 57 F C -0.194 175.635 175.800 0.049 0.000 0.911 57 F CA 0.817 58.847 58.000 0.050 0.000 1.196 57 F CB 1.364 40.400 39.000 0.061 0.000 1.087 57 F HN -0.647 7.816 8.300 0.357 0.051 0.775 58 R N 0.135 120.800 120.500 0.274 0.000 2.523 58 R HA 0.122 4.532 4.340 0.116 0.000 0.278 58 R C -1.886 174.519 176.300 0.175 0.000 1.150 58 R CA -0.652 55.550 56.100 0.170 0.000 0.987 58 R CB 0.765 31.156 30.300 0.151 0.000 1.232 58 R HN -0.413 8.058 8.270 0.335 0.000 0.424 59 N N 3.416 122.203 118.700 0.144 0.000 2.470 59 N HA 0.066 5.085 4.740 0.158 -0.184 0.268 59 N C -0.852 174.795 175.510 0.227 0.000 1.136 59 N CA 0.075 53.218 53.050 0.154 0.000 0.961 59 N CB 0.811 39.361 38.487 0.105 0.000 1.067 59 N HN 0.145 8.593 8.380 0.113 0.000 0.468 60 Y N 7.861 128.192 120.300 0.053 0.000 2.609 60 Y HA 0.150 4.728 4.550 0.047 0.000 0.350 60 Y C -2.131 173.787 175.900 0.030 0.000 1.050 60 Y CA -0.987 57.141 58.100 0.047 0.000 1.290 60 Y CB 0.346 38.842 38.460 0.060 0.000 1.094 60 Y HN -0.279 8.141 8.280 0.234 0.000 0.583 61 I N 5.498 126.058 120.570 -0.017 0.000 2.499 61 I HA 0.049 4.251 4.170 -0.193 -0.147 0.296 61 I C -0.358 175.634 176.117 -0.208 0.000 0.992 61 I CA -1.134 60.082 61.300 -0.140 0.000 1.297 61 I CB 1.510 39.486 38.000 -0.041 0.000 1.410 61 I HN -0.031 8.254 8.210 0.125 0.000 0.507 62 M N 4.477 123.938 119.600 -0.230 0.000 2.619 62 M HA 0.311 4.738 4.480 -0.089 0.000 0.297 62 M C -2.238 174.025 176.300 -0.063 0.000 1.229 62 M CA -1.031 54.184 55.300 -0.140 0.000 0.860 62 M CB 3.413 35.934 32.600 -0.132 0.000 1.741 62 M HN -0.056 8.094 8.290 -0.233 0.000 0.462 63 D N 0.369 120.749 120.400 -0.034 0.000 2.438 63 D HA 0.259 4.906 4.640 0.012 0.000 0.257 63 D C -1.002 175.138 176.300 -0.268 0.000 1.148 63 D CA -0.712 53.277 54.000 -0.018 0.000 0.902 63 D CB 0.058 40.926 40.800 0.114 0.000 1.062 63 D HN 0.161 8.497 8.370 -0.057 0.000 0.518 64 F N 3.547 123.225 119.950 -0.454 0.000 2.405 64 F HA 0.077 3.848 4.527 -1.260 0.000 0.358 64 F C -0.524 175.073 175.800 -0.339 0.000 1.151 64 F CA -0.813 56.822 58.000 -0.609 0.000 1.161 64 F CB 0.187 38.984 39.000 -0.338 0.000 1.245 64 F HN 0.514 8.886 8.300 0.120 0.000 0.545 65 Q N 5.401 124.959 119.800 -0.404 0.000 2.423 65 Q HA 0.256 4.783 4.340 -0.028 -0.204 0.235 65 Q C -0.027 175.983 176.000 0.017 0.000 1.100 65 Q CA -1.344 54.393 55.803 -0.111 0.000 0.908 65 Q CB 0.106 28.780 28.738 -0.106 0.000 1.312 65 Q HN 0.098 7.753 8.270 -1.025 0.000 0.497 66 V N 6.037 125.980 119.914 0.050 0.000 2.506 66 V HA -0.501 3.700 4.120 0.134 0.000 0.296 66 V C 0.525 176.687 176.094 0.113 0.000 1.004 66 V CA 2.146 64.503 62.300 0.095 0.000 1.150 66 V CB -1.412 30.447 31.823 0.059 0.000 0.911 66 V HN -0.241 7.975 8.190 0.042 0.000 0.476 67 G N 6.198 115.093 108.800 0.158 0.000 2.241 67 G HA2 -0.366 3.793 3.960 0.182 0.000 0.244 67 G HA3 -0.366 3.693 3.960 0.165 0.000 0.244 67 G C -1.058 173.904 174.900 0.104 0.000 0.998 67 G CA -0.106 45.089 45.100 0.157 0.000 0.621 67 G HN 0.034 8.427 8.290 0.172 0.000 0.519 68 K N 1.302 121.766 120.400 0.108 0.000 2.166 68 K HA 0.248 4.603 4.320 0.059 0.000 0.245 68 K C -1.222 175.471 176.600 0.155 0.000 0.967 68 K CA -1.385 54.960 56.287 0.097 0.000 0.863 68 K CB 1.947 34.490 32.500 0.071 0.000 1.107 68 K HN -0.148 7.950 8.250 0.118 0.223 0.436 69 E N 1.372 121.608 120.200 0.060 0.000 2.277 69 E HA 0.404 4.730 4.350 -0.299 -0.155 0.274 69 E C -0.349 176.287 176.600 0.059 0.000 1.022 69 E CA -0.311 56.040 56.400 -0.082 0.000 0.853 69 E CB 1.618 31.237 29.700 -0.136 0.000 1.086 69 E HN 0.143 8.523 8.360 0.033 0.000 0.397 70 F N 0.340 120.218 119.950 -0.121 0.000 2.672 70 F HA 0.401 4.883 4.527 -0.075 0.000 0.311 70 F C -2.295 173.449 175.800 -0.093 0.000 1.113 70 F CA -1.835 56.103 58.000 -0.104 0.000 0.996 70 F CB 2.151 41.074 39.000 -0.130 0.000 1.286 70 F HN 0.270 7.920 8.300 -1.083 0.000 0.441 71 E N 2.168 122.405 120.200 0.062 0.000 2.409 71 E HA 0.183 4.661 4.350 -0.073 -0.172 0.257 71 E C -0.529 176.152 176.600 0.134 0.000 1.150 71 E CA 0.220 56.635 56.400 0.024 0.000 0.942 71 E CB 0.928 30.655 29.700 0.044 0.000 0.979 71 E HN 0.261 8.691 8.360 0.117 0.000 0.447 72 E N 0.073 120.326 120.200 0.089 0.000 2.542 72 E HA 0.235 4.718 4.350 0.222 0.000 0.298 72 E C -1.532 175.151 176.600 0.138 0.000 0.980 72 E CA -0.845 55.651 56.400 0.161 0.000 0.792 72 E CB 2.620 32.416 29.700 0.161 0.000 1.463 72 E HN 0.627 8.919 8.360 0.033 0.088 0.389 73 D N 5.224 125.715 120.400 0.151 0.000 2.344 73 D HA -0.027 4.793 4.640 0.068 -0.140 0.253 73 D C 0.315 176.681 176.300 0.109 0.000 1.255 73 D CA 0.479 54.541 54.000 0.104 0.000 0.894 73 D CB -0.352 40.499 40.800 0.085 0.000 1.067 73 D HN 0.110 8.583 8.370 0.171 0.000 0.492 74 L N 4.702 125.962 121.223 0.062 0.000 2.672 74 L HA 0.014 4.358 4.340 0.007 0.000 0.236 74 L C -0.009 176.800 176.870 -0.102 0.000 1.186 74 L CA -0.213 54.628 54.840 0.002 0.000 0.977 74 L CB 0.040 42.132 42.059 0.055 0.000 1.203 74 L HN 0.655 8.794 8.230 0.056 0.125 0.448 75 T N 2.227 116.719 114.554 -0.104 0.000 2.751 75 T HA -0.116 4.190 4.350 -0.072 0.000 0.290 75 T C 0.341 174.935 174.700 -0.176 0.000 0.919 75 T CA 2.337 64.376 62.100 -0.102 0.000 1.136 75 T CB -0.480 68.354 68.868 -0.056 0.000 0.875 75 T HN -0.128 7.964 8.240 -0.062 0.111 0.532 76 G N 6.362 115.081 108.800 -0.136 0.000 2.624 76 G HA2 -0.175 3.743 3.960 -0.070 0.000 0.190 76 G HA3 -0.175 3.666 3.960 -0.198 0.000 0.190 76 G C -1.145 173.700 174.900 -0.091 0.000 1.008 76 G CA 0.351 45.375 45.100 -0.128 0.000 0.731 76 G HN -0.003 8.231 8.290 -0.093 0.000 0.478 77 I N 1.647 122.154 120.570 -0.105 0.000 3.098 77 I HA 0.139 4.307 4.170 -0.003 0.000 0.241 77 I C -0.603 175.491 176.117 -0.037 0.000 1.081 77 I CA 1.586 62.864 61.300 -0.037 0.000 1.487 77 I CB 1.588 39.587 38.000 -0.001 0.000 1.366 77 I HN -0.298 7.745 8.210 -0.141 0.082 0.463 78 D N -4.955 115.421 120.400 -0.040 0.000 2.672 78 D HA -0.021 4.590 4.640 -0.049 0.000 0.287 78 D C -1.088 175.191 176.300 -0.035 0.000 1.559 78 D CA -1.001 52.972 54.000 -0.045 0.000 0.796 78 D CB 2.086 42.848 40.800 -0.063 0.000 1.181 78 D HN -0.509 7.837 8.370 -0.040 0.000 0.458 79 D N -1.073 119.306 120.400 -0.035 0.000 3.278 79 D HA -0.451 4.170 4.640 -0.032 0.000 0.233 79 D C -1.519 174.772 176.300 -0.015 0.000 1.149 79 D CA 1.971 55.955 54.000 -0.027 0.000 0.957 79 D CB -0.890 39.896 40.800 -0.024 0.000 0.913 79 D HN -0.361 7.981 8.370 -0.047 0.000 0.409 80 R N -1.007 119.489 120.500 -0.006 0.000 2.817 80 R HA 0.203 4.545 4.340 0.003 0.000 0.268 80 R C -2.276 174.035 176.300 0.017 0.000 1.027 80 R CA -1.374 54.731 56.100 0.007 0.000 0.928 80 R CB 4.924 35.235 30.300 0.018 0.000 1.228 80 R HN -0.137 8.000 8.270 -0.012 0.125 0.469 81 K N -0.168 120.242 120.400 0.017 0.000 2.535 81 K HA 0.416 4.923 4.320 0.035 -0.165 0.251 81 K C -1.317 175.288 176.600 0.009 0.000 0.942 81 K CA -0.802 55.498 56.287 0.021 0.000 0.798 81 K CB 2.404 34.913 32.500 0.014 0.000 1.267 81 K HN 0.136 8.393 8.250 0.012 0.000 0.434 82 C N -1.903 117.399 119.300 0.004 0.000 3.272 82 C HA 0.401 4.844 4.460 -0.028 0.000 0.363 82 C C -2.452 172.498 174.990 -0.066 0.000 1.514 82 C CA -2.141 56.861 59.018 -0.026 0.000 1.185 82 C CB 2.420 30.145 27.740 -0.024 0.000 1.716 82 C HN 0.280 8.522 8.230 0.020 0.000 0.440 83 M N -0.058 119.473 119.600 -0.115 0.000 2.243 83 M HA 0.184 4.632 4.480 -0.241 -0.112 0.324 83 M C -1.335 174.774 176.300 -0.318 0.000 1.031 83 M CA -0.252 54.919 55.300 -0.216 0.000 0.949 83 M CB 2.691 35.187 32.600 -0.173 0.000 1.615 83 M HN 0.119 8.353 8.290 -0.092 0.000 0.430 84 T N 6.670 120.848 114.554 -0.625 0.000 2.893 84 T HA 0.985 5.271 4.350 -0.425 -0.191 0.291 84 T C -0.575 173.406 174.700 -1.197 0.000 1.028 84 T CA -1.098 60.544 62.100 -0.763 0.000 0.995 84 T CB 3.043 71.535 68.868 -0.627 0.000 1.051 84 T HN 0.824 8.607 8.240 -0.762 0.000 0.470 85 T N 4.863 119.067 114.554 -0.583 0.000 2.896 85 T HA 0.354 4.490 4.350 -0.356 0.000 0.297 85 T C -1.934 172.720 174.700 -0.078 0.000 1.108 85 T CA -0.808 61.101 62.100 -0.318 0.000 1.004 85 T CB 3.259 72.015 68.868 -0.186 0.000 1.159 85 T HN 0.764 8.788 8.240 -0.360 0.000 0.499 86 V N 1.497 121.445 119.914 0.057 0.000 2.760 86 V HA 0.649 5.008 4.120 0.142 -0.154 0.309 86 V C -1.458 174.735 176.094 0.166 0.000 1.077 86 V CA -1.282 61.104 62.300 0.143 0.000 0.910 86 V CB 3.163 35.118 31.823 0.220 0.000 1.008 86 V HN 0.495 8.733 8.190 0.080 0.000 0.424 87 S N 4.216 120.017 115.700 0.168 0.000 2.671 87 S HA 0.616 5.232 4.470 0.244 0.000 0.299 87 S C -1.707 173.042 174.600 0.249 0.000 1.116 87 S CA -1.384 56.915 58.200 0.164 0.000 0.912 87 S CB 2.978 66.180 63.200 0.002 0.000 1.130 87 S HN 0.907 9.207 8.310 0.159 0.106 0.501 88 W N 1.233 122.568 121.300 0.057 0.000 2.317 88 W HA 0.736 5.443 4.660 0.079 0.000 0.290 88 W C -0.347 176.198 176.519 0.042 0.000 0.937 88 W CA -2.640 54.742 57.345 0.062 0.000 1.790 88 W CB -0.338 29.161 29.460 0.066 0.000 1.847 88 W HN 0.221 8.210 8.180 -0.319 0.000 0.411 89 D N 1.439 121.822 120.400 -0.029 0.000 2.157 89 D HA -0.440 4.074 4.640 -0.210 0.000 0.191 89 D C 0.196 176.465 176.300 -0.052 0.000 1.004 89 D CA 1.912 55.851 54.000 -0.102 0.000 0.854 89 D CB 0.339 41.114 40.800 -0.042 0.000 0.936 89 D HN 0.152 8.550 8.370 0.047 0.000 0.446 90 G N 0.058 108.903 108.800 0.075 0.000 3.218 90 G HA2 -0.086 3.970 3.960 0.161 0.000 0.143 90 G HA3 -0.086 3.895 3.960 0.036 0.000 0.143 90 G C -1.632 173.362 174.900 0.157 0.000 1.220 90 G CA 0.522 45.688 45.100 0.110 0.000 1.382 90 G HN -0.763 7.597 8.290 0.113 -0.002 0.682 91 D N 0.161 120.606 120.400 0.074 0.000 2.348 91 D HA -0.131 4.579 4.640 0.117 0.000 0.216 91 D C 0.178 176.540 176.300 0.103 0.000 0.970 91 D CA 1.358 55.405 54.000 0.080 0.000 0.889 91 D CB -0.168 40.643 40.800 0.019 0.000 0.912 91 D HN 0.162 8.542 8.370 0.016 0.000 0.524 92 K N -2.604 117.843 120.400 0.079 0.000 2.280 92 K HA 0.261 4.690 4.320 0.182 0.000 0.234 92 K C -1.984 174.731 176.600 0.192 0.000 1.028 92 K CA -1.275 55.086 56.287 0.123 0.000 0.882 92 K CB 2.698 35.206 32.500 0.014 0.000 1.194 92 K HN -0.806 7.480 8.250 0.045 -0.009 0.458 93 L N -1.120 120.243 121.223 0.233 0.000 2.334 93 L HA 0.425 5.041 4.340 0.265 -0.117 0.276 93 L C -2.177 174.823 176.870 0.218 0.000 1.014 93 L CA -1.130 53.867 54.840 0.261 0.000 0.815 93 L CB 3.944 46.205 42.059 0.336 0.000 1.268 93 L HN -0.162 8.212 8.230 0.239 0.000 0.428 94 Q N 3.728 123.650 119.800 0.202 0.000 2.263 94 Q HA 0.494 4.955 4.340 0.202 0.000 0.266 94 Q C -1.983 174.134 176.000 0.194 0.000 1.002 94 Q CA -0.871 55.039 55.803 0.178 0.000 0.790 94 Q CB 4.012 32.813 28.738 0.106 0.000 1.272 94 Q HN 0.667 9.065 8.270 0.212 0.000 0.435 95 C N 6.727 126.176 119.300 0.249 0.000 2.379 95 C HA 0.806 5.532 4.460 0.165 -0.167 0.323 95 C C -0.943 174.148 174.990 0.170 0.000 1.262 95 C CA -2.676 56.478 59.018 0.228 0.000 1.581 95 C CB 1.657 29.611 27.740 0.356 0.000 2.221 95 C HN 0.420 8.723 8.230 0.297 0.106 0.497 96 V N 2.899 122.854 119.914 0.069 0.000 2.555 96 V HA 0.203 4.368 4.120 0.075 0.000 0.302 96 V C -1.992 174.079 176.094 -0.038 0.000 1.038 96 V CA -0.906 61.412 62.300 0.031 0.000 0.887 96 V CB 2.246 34.072 31.823 0.006 0.000 0.991 96 V HN 0.649 8.859 8.190 0.032 0.000 0.434 97 Q N 5.393 125.184 119.800 -0.015 0.000 2.322 97 Q HA 0.579 5.042 4.340 -0.119 -0.195 0.265 97 Q C 0.504 176.479 176.000 -0.041 0.000 0.985 97 Q CA -1.495 54.277 55.803 -0.052 0.000 0.849 97 Q CB 2.882 31.616 28.738 -0.008 0.000 1.274 97 Q HN 0.098 8.386 8.270 0.031 0.000 0.449 98 K N 7.751 128.108 120.400 -0.072 0.000 3.173 98 K HA 0.215 4.515 4.320 -0.034 0.000 0.255 98 K C -0.626 175.951 176.600 -0.038 0.000 1.235 98 K CA -0.803 55.453 56.287 -0.052 0.000 1.250 98 K CB -1.459 31.000 32.500 -0.069 0.000 1.382 98 K HN 0.459 8.641 8.250 -0.114 0.000 0.421 99 G N -0.134 108.654 108.800 -0.020 0.000 2.849 99 G HA2 0.152 4.102 3.960 -0.015 0.000 0.174 99 G HA3 0.152 4.111 3.960 -0.000 0.000 0.174 99 G C -1.439 173.462 174.900 0.002 0.000 1.370 99 G CA -1.333 43.762 45.100 -0.008 0.000 1.040 99 G HN -0.600 7.572 8.290 -0.014 0.110 0.582 100 E N -0.747 119.459 120.200 0.011 0.000 2.601 100 E HA 0.258 4.614 4.350 0.009 0.000 0.250 100 E C -0.519 176.096 176.600 0.025 0.000 1.099 100 E CA -0.761 55.647 56.400 0.013 0.000 0.968 100 E CB 1.816 31.522 29.700 0.010 0.000 1.290 100 E HN 0.072 8.440 8.360 0.013 0.000 0.505 101 K N -4.740 115.674 120.400 0.023 0.000 1.009 101 K HA -0.282 4.053 4.320 0.025 0.000 0.792 101 K C -1.978 174.643 176.600 0.035 0.000 2.000 101 K CA 1.327 57.633 56.287 0.031 0.000 1.316 101 K CB -0.544 31.983 32.500 0.044 0.000 2.454 101 K HN 0.190 8.450 8.250 0.016 0.000 0.347 102 E N -1.497 118.729 120.200 0.044 0.000 2.731 102 E HA 0.211 4.586 4.350 0.042 0.000 0.248 102 E C -1.377 175.260 176.600 0.061 0.000 1.084 102 E CA -0.810 55.617 56.400 0.045 0.000 0.776 102 E CB 0.042 29.762 29.700 0.033 0.000 1.404 102 E HN 0.222 8.611 8.360 0.047 0.000 0.395 103 G N 0.722 109.568 108.800 0.077 0.000 3.758 103 G HA2 -0.147 3.862 3.960 0.083 0.000 0.206 103 G HA3 -0.147 3.972 3.960 0.113 -0.091 0.206 103 G C -0.986 173.997 174.900 0.138 0.000 0.946 103 G CA 0.400 45.560 45.100 0.101 0.000 0.885 103 G HN 0.240 8.572 8.290 0.071 0.000 0.392 104 R N 4.399 124.983 120.500 0.140 0.000 2.816 104 R HA -0.250 4.346 4.340 0.234 -0.116 0.344 104 R C -0.772 175.615 176.300 0.146 0.000 1.065 104 R CA -1.002 55.195 56.100 0.162 0.000 0.995 104 R CB -2.690 27.679 30.300 0.116 0.000 0.984 104 R HN -0.312 8.027 8.270 0.116 0.000 0.435 105 G N 4.333 113.268 108.800 0.225 0.000 2.312 105 G HA2 -0.106 4.039 3.960 0.187 0.000 0.279 105 G HA3 -0.106 3.941 3.960 0.144 0.000 0.279 105 G C -2.532 172.559 174.900 0.318 0.000 2.698 105 G CA -0.041 45.187 45.100 0.213 0.000 0.764 105 G HN -0.612 7.865 8.290 0.312 0.000 0.465 106 W N 2.568 123.919 121.300 0.084 0.000 2.079 106 W HA -0.096 4.599 4.660 0.059 0.000 0.354 106 W C -0.607 175.961 176.519 0.082 0.000 1.302 106 W CA -0.416 56.980 57.345 0.084 0.000 1.281 106 W CB 0.931 30.465 29.460 0.124 0.000 1.165 106 W HN 0.106 8.578 8.180 0.487 0.000 0.603 107 T N 1.204 115.835 114.554 0.129 0.000 2.923 107 T HA 0.354 4.914 4.350 0.156 -0.116 0.311 107 T C -1.883 172.834 174.700 0.029 0.000 1.183 107 T CA -0.369 61.782 62.100 0.086 0.000 1.020 107 T CB 3.412 72.294 68.868 0.023 0.000 1.165 107 T HN -0.143 8.022 8.240 -0.124 0.000 0.482 108 Q N 2.343 122.217 119.800 0.123 0.000 2.495 108 Q HA 0.312 4.676 4.340 0.040 0.000 0.287 108 Q C -2.178 173.974 176.000 0.253 0.000 1.078 108 Q CA -0.789 55.100 55.803 0.145 0.000 0.793 108 Q CB 5.001 33.879 28.738 0.233 0.000 1.459 108 Q HN 0.805 9.166 8.270 0.151 0.000 0.422 109 W N 1.744 123.031 121.300 -0.021 0.000 3.450 109 W HA 0.212 4.880 4.660 0.015 0.000 0.316 109 W C -3.017 173.488 176.519 -0.024 0.000 1.099 109 W CA -0.062 57.276 57.345 -0.012 0.000 1.277 109 W CB 1.222 30.671 29.460 -0.019 0.000 1.130 109 W HN -0.041 8.232 8.180 0.155 0.000 0.392 110 I N 5.850 126.523 120.570 0.171 0.000 2.519 110 I HA -0.129 3.947 4.170 -0.156 0.000 0.287 110 I C -0.172 175.898 176.117 -0.078 0.000 1.047 110 I CA 0.099 61.360 61.300 -0.064 0.000 1.381 110 I CB 1.093 39.015 38.000 -0.130 0.000 1.417 110 I HN 0.394 8.789 8.210 0.307 0.000 0.540 111 E N 5.267 125.372 120.200 -0.159 0.000 3.729 111 E HA 0.180 4.502 4.350 -0.048 0.000 0.195 111 E C -0.709 175.859 176.600 -0.053 0.000 1.005 111 E CA -1.181 55.134 56.400 -0.141 0.000 1.356 111 E CB 0.229 29.732 29.700 -0.329 0.000 1.138 111 E HN 0.154 8.426 8.360 -0.146 0.000 0.450 112 G N 1.887 110.691 108.800 0.007 0.000 2.893 112 G HA2 -0.312 3.679 3.960 0.051 0.000 0.222 112 G HA3 -0.312 3.661 3.960 0.021 0.000 0.222 112 G C -1.347 173.622 174.900 0.115 0.000 1.345 112 G CA -0.275 44.852 45.100 0.044 0.000 1.129 112 G HN 0.016 8.314 8.290 0.012 0.000 0.560 113 D N 3.143 123.602 120.400 0.098 0.000 2.722 113 D HA 0.160 4.932 4.640 0.220 0.000 0.239 113 D C -1.420 174.999 176.300 0.200 0.000 1.249 113 D CA -0.250 53.838 54.000 0.146 0.000 0.830 113 D CB 0.322 41.156 40.800 0.057 0.000 1.025 113 D HN 0.299 8.696 8.370 0.046 0.000 0.486 114 E N -2.966 117.368 120.200 0.223 0.000 2.404 114 E HA 0.271 4.927 4.350 0.280 -0.138 0.298 114 E C -1.562 175.085 176.600 0.078 0.000 0.908 114 E CA -1.108 55.391 56.400 0.165 0.000 0.808 114 E CB 1.711 31.408 29.700 -0.005 0.000 1.380 114 E HN -0.406 7.954 8.360 0.181 0.109 0.392 115 L N 5.330 126.612 121.223 0.098 0.000 2.462 115 L HA 0.045 4.240 4.340 -0.243 0.000 0.283 115 L C -1.470 175.424 176.870 0.040 0.000 1.166 115 L CA -0.369 54.398 54.840 -0.123 0.000 0.964 115 L CB 0.125 41.934 42.059 -0.416 0.000 1.294 115 L HN 0.394 8.768 8.230 0.349 0.066 0.449 116 H N 5.978 124.934 119.070 -0.191 0.000 2.482 116 H HA 0.247 4.632 4.556 -0.284 0.000 0.344 116 H C -1.252 173.968 175.328 -0.181 0.000 1.151 116 H CA -0.777 55.124 56.048 -0.246 0.000 1.300 116 H CB 2.414 31.973 29.762 -0.337 0.000 1.494 116 H HN -0.355 7.896 8.280 -0.049 0.000 0.542 117 L N -4.148 116.718 121.223 -0.595 0.000 2.999 117 L HA 0.368 4.532 4.340 -0.293 0.000 0.274 117 L C -2.866 173.650 176.870 -0.590 0.000 1.044 117 L CA 0.022 54.588 54.840 -0.456 0.000 0.943 117 L CB 2.767 44.647 42.059 -0.299 0.000 1.522 117 L HN -0.156 7.501 8.230 -0.954 0.000 0.400 118 E N -0.980 118.962 120.200 -0.431 0.000 2.331 118 E HA 0.333 4.445 4.350 -0.396 0.000 0.243 118 E C -1.041 175.289 176.600 -0.450 0.000 0.925 118 E CA -1.041 55.132 56.400 -0.379 0.000 0.760 118 E CB 1.789 31.363 29.700 -0.209 0.000 1.254 118 E HN -0.181 7.978 8.360 -0.335 0.000 0.419 119 M N 2.838 122.081 119.600 -0.595 0.000 2.233 119 M HA 0.070 3.873 4.480 -1.129 0.000 0.350 119 M C -0.982 175.155 176.300 -0.272 0.000 1.176 119 M CA 1.103 55.975 55.300 -0.714 0.000 1.150 119 M CB 1.075 33.260 32.600 -0.692 0.000 1.530 119 M HN -0.243 7.724 8.290 -0.538 0.000 0.459 120 R N 1.062 121.515 120.500 -0.078 0.000 2.628 120 R HA 0.930 5.496 4.340 0.030 -0.208 0.288 120 R C -1.741 174.676 176.300 0.197 0.000 0.980 120 R CA -1.167 54.969 56.100 0.060 0.000 0.891 120 R CB 4.133 34.467 30.300 0.056 0.000 1.188 120 R HN 0.251 8.513 8.270 -0.013 0.000 0.450 121 A N 1.324 124.266 122.820 0.204 0.000 2.500 121 A HA 0.346 4.806 4.320 0.233 0.000 0.288 121 A C -1.171 176.519 177.584 0.177 0.000 1.045 121 A CA 0.048 52.241 52.037 0.260 0.000 0.830 121 A CB 2.495 21.800 19.000 0.509 0.000 1.337 121 A HN 0.851 8.986 8.150 0.153 0.107 0.400 122 E N 2.659 122.934 120.200 0.125 0.000 2.971 122 E HA -0.388 4.000 4.350 0.066 0.002 0.278 122 E C -0.303 176.337 176.600 0.067 0.000 1.009 122 E CA 0.553 57.001 56.400 0.080 0.000 0.862 122 E CB -1.084 28.655 29.700 0.066 0.000 1.436 122 E HN 0.840 9.276 8.360 0.127 0.000 0.434 123 G N -5.915 102.929 108.800 0.073 0.000 2.176 123 G HA2 -0.290 3.699 3.960 0.049 0.000 0.232 123 G HA3 -0.290 3.697 3.960 0.044 0.000 0.232 123 G C -0.818 174.116 174.900 0.057 0.000 0.986 123 G CA -0.139 44.994 45.100 0.055 0.000 0.643 123 G HN -0.157 8.136 8.290 0.089 0.050 0.522 124 V N 2.504 122.468 119.914 0.082 0.000 2.472 124 V HA 0.204 4.361 4.120 0.061 0.000 0.290 124 V C -0.960 175.181 176.094 0.079 0.000 1.037 124 V CA -1.529 60.823 62.300 0.086 0.000 0.908 124 V CB 1.278 33.176 31.823 0.125 0.000 0.985 124 V HN -0.321 7.713 8.190 0.103 0.217 0.454 125 T N 8.390 122.969 114.554 0.042 0.000 2.771 125 T HA 0.739 5.280 4.350 -0.026 -0.207 0.281 125 T C -0.325 174.364 174.700 -0.018 0.000 0.982 125 T CA -0.370 61.727 62.100 -0.005 0.000 0.978 125 T CB 0.898 69.755 68.868 -0.018 0.000 0.930 125 T HN 0.215 8.479 8.240 0.041 0.000 0.447 126 C N 6.574 125.823 119.300 -0.085 0.000 2.293 126 C HA 0.262 4.704 4.460 -0.031 0.000 0.323 126 C C -1.349 173.528 174.990 -0.189 0.000 1.240 126 C CA -2.064 56.891 59.018 -0.105 0.000 1.497 126 C CB 1.262 28.912 27.740 -0.150 0.000 2.171 126 C HN 1.104 9.142 8.230 -0.129 0.115 0.465 127 K N 5.157 125.476 120.400 -0.135 0.000 2.263 127 K HA 0.352 4.651 4.320 -0.280 -0.147 0.272 127 K C -1.001 175.500 176.600 -0.166 0.000 1.033 127 K CA -0.897 55.289 56.287 -0.169 0.000 0.884 127 K CB 0.854 33.317 32.500 -0.061 0.000 1.107 127 K HN 0.440 8.647 8.250 -0.072 0.000 0.460 128 Q N 4.319 123.940 119.800 -0.299 0.000 2.327 128 Q HA 0.330 4.466 4.340 -0.340 0.000 0.270 128 Q C -1.150 174.441 176.000 -0.681 0.000 1.022 128 Q CA -0.941 54.587 55.803 -0.458 0.000 0.773 128 Q CB 2.517 30.951 28.738 -0.506 0.000 1.251 128 Q HN 0.300 8.347 8.270 -0.373 0.000 0.457 129 V N 5.253 124.860 119.914 -0.511 0.000 2.350 129 V HA 0.019 3.943 4.120 -0.326 0.000 0.276 129 V C -1.431 174.382 176.094 -0.468 0.000 1.028 129 V CA -0.315 61.727 62.300 -0.430 0.000 0.860 129 V CB 0.445 32.108 31.823 -0.267 0.000 0.990 129 V HN 0.209 8.176 8.190 -0.372 0.000 0.453 130 F N 7.949 127.899 119.950 -0.000 0.000 2.421 130 F HA 0.526 5.197 4.527 0.009 -0.138 0.337 130 F C -0.993 174.871 175.800 0.107 0.000 1.105 130 F CA -1.822 56.200 58.000 0.036 0.000 1.049 130 F CB 2.062 41.102 39.000 0.067 0.000 1.139 130 F HN 0.421 8.515 8.300 -0.344 0.000 0.479 131 K N 1.109 121.677 120.400 0.281 0.000 2.207 131 K HA 0.400 4.856 4.320 0.227 0.000 0.255 131 K C -0.520 176.165 176.600 0.143 0.000 0.941 131 K CA -1.941 54.463 56.287 0.195 0.000 0.825 131 K CB 3.619 36.150 32.500 0.050 0.000 1.119 131 K HN 1.131 9.423 8.250 0.243 0.104 0.430 132 K N 5.644 126.085 120.400 0.069 0.000 2.382 132 K HA -0.008 4.129 4.320 -0.680 -0.225 0.275 132 K C -0.151 176.293 176.600 -0.261 0.000 1.009 132 K CA 1.365 57.450 56.287 -0.337 0.000 0.970 132 K CB 0.398 32.678 32.500 -0.366 0.000 0.934 132 K HN -0.166 8.186 8.250 0.171 0.000 0.479 133 V N 2.657 122.322 119.914 -0.415 0.000 3.379 133 V HA 0.006 3.814 4.120 -0.519 0.000 0.249 133 V C 0.120 175.712 176.094 -0.836 0.000 1.184 133 V CA -0.007 61.984 62.300 -0.514 0.000 1.106 133 V CB 0.807 32.348 31.823 -0.470 0.000 0.826 133 V HN 0.306 8.184 8.190 -0.519 0.000 0.465 134 H N 0.000 118.989 119.070 -0.135 0.000 2.539 134 H HA 0.000 4.492 4.556 -0.107 0.000 0.296 134 H CA 0.000 55.993 56.048 -0.092 0.000 1.023 134 H CB 0.000 29.697 29.762 -0.108 0.000 1.292 134 H HN 0.000 8.125 8.280 -0.259 0.000 0.496