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 2k8i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVAKDLVVS LAYQVRTEDG VLVDESPVSA PLDYLHGHGS LISGLETALE DATA SEQUENCE GHEVGDKFDV AVGANDAYGQ YDENLVQRVP KDVFMGVDEL QVGMRFLAET DATA SEQUENCE DQGPVPVEIT AVEDDHVVVD GNHMLAGQNL KFNVEVVAIR EATEEELAHG DATA SEQUENCE HVHGAHDHHH DHDHDHHHHH H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.474 4.480 -0.009 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 K N -0.344 120.046 120.400 -0.018 0.000 2.166 2 K HA 0.356 4.780 4.320 -0.008 -0.109 0.245 2 K C -0.442 176.131 176.600 -0.044 0.000 0.967 2 K CA -1.832 54.440 56.287 -0.024 0.000 0.863 2 K CB 2.141 34.619 32.500 -0.038 0.000 1.107 2 K HN -0.107 8.131 8.250 -0.020 0.000 0.436 3 V N 1.385 121.264 119.914 -0.059 0.000 2.540 3 V HA -0.102 3.948 4.120 -0.117 0.000 0.297 3 V C -2.022 173.947 176.094 -0.207 0.000 1.024 3 V CA 0.677 62.894 62.300 -0.138 0.000 1.105 3 V CB -0.064 31.668 31.823 -0.152 0.000 0.938 3 V HN -0.025 8.149 8.190 -0.027 0.000 0.482 4 A N 6.184 128.900 122.820 -0.173 0.000 2.593 4 A HA 0.332 4.584 4.320 -0.113 0.000 0.304 4 A C -1.786 175.881 177.584 0.139 0.000 1.233 4 A CA -1.109 50.892 52.037 -0.060 0.000 0.661 4 A CB 1.952 20.949 19.000 -0.005 0.000 1.338 4 A HN -0.242 7.835 8.150 -0.122 0.000 0.495 5 K N -0.074 120.455 120.400 0.215 0.000 2.319 5 K HA -0.284 4.416 4.320 0.362 -0.164 0.265 5 K C 0.215 176.915 176.600 0.167 0.000 1.000 5 K CA 1.333 57.763 56.287 0.237 0.000 0.943 5 K CB 0.110 32.692 32.500 0.137 0.000 0.950 5 K HN 0.366 8.708 8.250 0.152 0.000 0.485 6 D N -3.150 117.380 120.400 0.217 0.000 3.068 6 D HA -0.351 4.430 4.640 0.235 0.000 0.219 6 D C -0.689 175.655 176.300 0.073 0.000 1.175 6 D CA 2.361 56.464 54.000 0.171 0.000 0.942 6 D CB -0.949 39.932 40.800 0.135 0.000 1.127 6 D HN -0.176 8.368 8.370 0.290 0.000 0.404 7 L N -3.931 117.332 121.223 0.067 0.000 2.357 7 L HA 0.166 4.552 4.340 -0.008 -0.051 0.273 7 L C -1.361 175.486 176.870 -0.037 0.000 1.080 7 L CA -0.462 54.381 54.840 0.005 0.000 0.803 7 L CB 1.341 43.393 42.059 -0.011 0.000 1.174 7 L HN -0.938 7.209 8.230 0.109 0.148 0.443 8 V N 1.576 121.442 119.914 -0.082 0.000 2.628 8 V HA 0.506 4.585 4.120 -0.224 -0.093 0.306 8 V C -2.310 173.676 176.094 -0.180 0.000 1.045 8 V CA -2.116 60.092 62.300 -0.154 0.000 0.905 8 V CB 3.501 35.265 31.823 -0.099 0.000 0.997 8 V HN 0.912 8.954 8.190 -0.062 0.111 0.436 9 V N 2.573 122.300 119.914 -0.311 0.000 3.114 9 V HA 0.649 4.771 4.120 -0.113 -0.070 0.308 9 V C -2.605 173.407 176.094 -0.137 0.000 1.168 9 V CA -2.395 59.781 62.300 -0.207 0.000 1.015 9 V CB 4.042 35.754 31.823 -0.185 0.000 1.050 9 V HN 0.701 8.590 8.190 -0.502 0.000 0.433 10 S N 3.574 119.262 115.700 -0.020 0.000 2.530 10 S HA 0.887 5.650 4.470 0.094 -0.237 0.322 10 S C -1.093 173.563 174.600 0.093 0.000 1.085 10 S CA -0.791 57.440 58.200 0.052 0.000 1.096 10 S CB 1.242 64.457 63.200 0.025 0.000 0.988 10 S HN -0.130 8.168 8.310 -0.021 0.000 0.466 11 L N -0.050 121.275 121.223 0.170 0.000 2.333 11 L HA 0.791 5.387 4.340 0.118 -0.186 0.263 11 L C -2.635 174.348 176.870 0.190 0.000 1.014 11 L CA -2.650 52.292 54.840 0.172 0.000 0.820 11 L CB 3.088 45.270 42.059 0.206 0.000 1.352 11 L HN 0.500 8.867 8.230 0.229 0.000 0.421 12 A N -0.462 122.446 122.820 0.147 0.000 2.310 12 A HA 0.359 4.768 4.320 0.085 -0.038 0.304 12 A C -2.227 175.434 177.584 0.128 0.000 1.231 12 A CA -0.804 51.292 52.037 0.098 0.000 0.799 12 A CB 1.610 20.628 19.000 0.031 0.000 1.162 12 A HN 0.466 8.564 8.150 0.123 0.125 0.486 13 Y N -1.131 119.175 120.300 0.011 0.000 2.602 13 Y HA 0.981 5.783 4.550 -0.014 -0.261 0.342 13 Y C -2.511 173.412 175.900 0.038 0.000 1.029 13 Y CA -3.546 54.562 58.100 0.014 0.000 1.080 13 Y CB 3.393 41.865 38.460 0.019 0.000 1.284 13 Y HN -0.681 7.529 8.280 -0.116 0.000 0.485 14 Q N 1.088 120.977 119.800 0.150 0.000 2.309 14 Q HA 0.319 4.605 4.340 -0.089 0.000 0.270 14 Q C -2.294 173.823 176.000 0.195 0.000 1.023 14 Q CA -1.282 54.552 55.803 0.051 0.000 0.758 14 Q CB 4.090 32.831 28.738 0.006 0.000 1.247 14 Q HN 0.222 8.626 8.270 0.262 0.023 0.455 15 V N 8.069 128.101 119.914 0.197 0.000 2.370 15 V HA 0.787 5.206 4.120 0.143 -0.214 0.283 15 V C -2.471 173.624 176.094 0.002 0.000 1.023 15 V CA -2.313 60.105 62.300 0.197 0.000 0.857 15 V CB 2.038 34.133 31.823 0.454 0.000 0.985 15 V HN 0.637 8.875 8.190 0.080 0.000 0.443 16 R N 6.782 127.228 120.500 -0.091 0.000 2.836 16 R HA 0.828 5.210 4.340 -0.064 -0.081 0.269 16 R C -1.322 174.901 176.300 -0.129 0.000 1.010 16 R CA -2.203 53.845 56.100 -0.086 0.000 0.930 16 R CB 4.089 34.352 30.300 -0.062 0.000 1.218 16 R HN 1.100 9.159 8.270 -0.172 0.107 0.473 17 T N -2.699 111.803 114.554 -0.086 0.000 2.849 17 T HA 0.446 4.730 4.350 -0.111 0.000 0.276 17 T C 2.124 176.782 174.700 -0.070 0.000 0.971 17 T CA -2.096 59.956 62.100 -0.081 0.000 0.949 17 T CB 2.142 70.983 68.868 -0.046 0.000 1.093 17 T HN 0.455 8.657 8.240 -0.063 0.000 0.545 18 E N 0.112 120.279 120.200 -0.056 0.000 2.265 18 E HA -0.287 4.037 4.350 -0.043 0.000 0.196 18 E C 0.731 177.318 176.600 -0.022 0.000 0.996 18 E CA 2.840 59.217 56.400 -0.038 0.000 0.832 18 E CB -0.350 29.333 29.700 -0.027 0.000 0.756 18 E HN 0.284 8.612 8.360 -0.054 0.000 0.491 19 D N -5.054 115.334 120.400 -0.020 0.000 2.312 19 D HA -0.098 4.748 4.640 -0.000 -0.207 0.211 19 D C 0.841 177.134 176.300 -0.012 0.000 0.964 19 D CA 0.994 54.989 54.000 -0.009 0.000 0.877 19 D CB 0.150 40.946 40.800 -0.008 0.000 0.924 19 D HN -0.087 8.225 8.370 -0.026 0.043 0.515 20 G N -2.065 106.721 108.800 -0.023 0.000 2.238 20 G HA2 -0.399 3.545 3.960 -0.027 0.000 0.217 20 G HA3 -0.399 3.552 3.960 -0.015 0.000 0.217 20 G C -1.464 173.420 174.900 -0.026 0.000 0.996 20 G CA 0.038 45.125 45.100 -0.023 0.000 0.632 20 G HN -0.215 7.878 8.290 -0.031 0.178 0.503 21 V N 1.813 121.711 119.914 -0.027 0.000 2.614 21 V HA 0.070 4.175 4.120 -0.025 0.000 0.291 21 V C -1.189 174.883 176.094 -0.036 0.000 1.049 21 V CA 0.029 62.312 62.300 -0.028 0.000 1.038 21 V CB 1.759 33.567 31.823 -0.025 0.000 0.980 21 V HN -0.809 7.295 8.190 -0.025 0.071 0.481 22 L N 8.393 129.595 121.223 -0.036 0.000 2.367 22 L HA -0.008 4.307 4.340 -0.042 0.000 0.275 22 L C -0.545 176.298 176.870 -0.046 0.000 1.129 22 L CA 0.482 55.297 54.840 -0.041 0.000 0.839 22 L CB 0.653 42.688 42.059 -0.039 0.000 1.133 22 L HN 0.065 8.276 8.230 -0.032 0.000 0.453 23 V N 1.561 121.444 119.914 -0.052 0.000 3.048 23 V HA 0.389 4.474 4.120 -0.058 0.000 0.241 23 V C -0.188 175.854 176.094 -0.086 0.000 1.129 23 V CA -0.042 62.218 62.300 -0.066 0.000 1.128 23 V CB 1.798 33.578 31.823 -0.071 0.000 0.849 23 V HN 0.854 9.015 8.190 -0.048 0.000 0.475 24 D N -1.041 119.307 120.400 -0.087 0.000 2.639 24 D HA 0.252 4.828 4.640 -0.106 0.000 0.271 24 D C -2.508 173.714 176.300 -0.130 0.000 1.254 24 D CA -0.261 53.671 54.000 -0.113 0.000 0.810 24 D CB 3.963 44.669 40.800 -0.156 0.000 1.351 24 D HN -0.537 7.797 8.370 -0.061 0.000 0.427 25 E N 0.213 120.290 120.200 -0.205 0.000 2.422 25 E HA 0.163 4.404 4.350 -0.385 -0.121 0.289 25 E C -2.068 174.322 176.600 -0.351 0.000 0.985 25 E CA -0.268 55.959 56.400 -0.288 0.000 0.812 25 E CB 3.334 32.938 29.700 -0.160 0.000 1.226 25 E HN 0.120 8.367 8.360 -0.188 0.000 0.419 26 S N 5.177 120.563 115.700 -0.523 0.000 2.498 26 S HA 0.543 4.880 4.470 -0.221 0.000 0.324 26 S C -2.055 172.429 174.600 -0.193 0.000 1.071 26 S CA -2.870 55.129 58.200 -0.335 0.000 1.113 26 S CB 0.491 63.468 63.200 -0.372 0.000 0.976 26 S HN 0.617 8.368 8.310 -0.756 0.104 0.462 27 P HA 0.079 4.455 4.420 -0.074 0.000 0.273 27 P C 0.274 177.546 177.300 -0.047 0.000 1.250 27 P CA -0.847 62.209 63.100 -0.073 0.000 0.793 27 P CB 1.212 32.877 31.700 -0.058 0.000 1.011 28 V N -5.756 114.139 119.914 -0.031 0.000 2.970 28 V HA -0.222 3.892 4.120 -0.009 0.000 0.260 28 V C 0.511 176.590 176.094 -0.024 0.000 1.100 28 V CA 2.234 64.523 62.300 -0.018 0.000 1.122 28 V CB -1.009 30.808 31.823 -0.010 0.000 0.721 28 V HN 0.330 8.501 8.190 -0.032 0.000 0.483 29 S N -0.589 115.093 115.700 -0.031 0.000 2.414 29 S HA -0.129 4.318 4.470 -0.039 0.000 0.227 29 S C -0.241 174.326 174.600 -0.054 0.000 1.022 29 S CA 0.681 58.859 58.200 -0.037 0.000 0.958 29 S CB 0.327 63.513 63.200 -0.022 0.000 0.797 29 S HN -0.168 8.064 8.310 -0.032 0.059 0.493 30 A N 1.189 123.980 122.820 -0.049 0.000 2.446 30 A HA 0.378 4.657 4.320 -0.068 0.000 0.282 30 A C -3.318 174.248 177.584 -0.030 0.000 1.102 30 A CA -1.883 50.122 52.037 -0.055 0.000 0.737 30 A CB 0.774 19.735 19.000 -0.065 0.000 1.212 30 A HN -0.788 7.240 8.150 -0.043 0.096 0.434 31 P HA 0.057 4.554 4.420 0.038 -0.055 0.276 31 P C -1.650 175.695 177.300 0.075 0.000 1.261 31 P CA -1.257 61.865 63.100 0.037 0.000 0.800 31 P CB 1.224 32.953 31.700 0.047 0.000 1.066 32 L N 0.866 122.180 121.223 0.153 0.000 2.319 32 L HA 0.057 4.503 4.340 0.177 0.000 0.280 32 L C -1.531 175.486 176.870 0.245 0.000 1.099 32 L CA -0.212 54.764 54.840 0.225 0.000 0.828 32 L CB 1.428 43.714 42.059 0.378 0.000 1.150 32 L HN 0.900 9.130 8.230 0.179 0.108 0.442 33 D N 7.438 127.964 120.400 0.210 0.000 2.280 33 D HA 0.378 5.251 4.640 0.139 -0.150 0.236 33 D C -0.934 175.519 176.300 0.254 0.000 1.082 33 D CA -0.139 53.965 54.000 0.174 0.000 0.834 33 D CB 1.400 42.263 40.800 0.106 0.000 1.100 33 D HN 0.257 8.743 8.370 0.192 0.000 0.486 34 Y N 0.684 121.036 120.300 0.086 0.000 2.609 34 Y HA 0.291 4.898 4.550 0.095 0.000 0.336 34 Y C -3.555 172.392 175.900 0.079 0.000 1.129 34 Y CA -1.571 56.581 58.100 0.087 0.000 1.040 34 Y CB 2.221 40.729 38.460 0.081 0.000 1.310 34 Y HN 0.477 8.772 8.280 0.026 0.000 0.460 35 L N 2.012 123.276 121.223 0.069 0.000 2.262 35 L HA 0.331 4.561 4.340 -0.183 0.000 0.288 35 L C -1.450 175.516 176.870 0.159 0.000 1.035 35 L CA -1.294 53.512 54.840 -0.056 0.000 0.820 35 L CB 1.770 43.736 42.059 -0.155 0.000 1.204 35 L HN -0.036 8.346 8.230 0.252 0.000 0.424 36 H N 7.760 126.822 119.070 -0.013 0.000 2.815 36 H HA -0.109 5.007 4.556 0.664 -0.161 0.350 36 H C 0.861 176.370 175.328 0.302 0.000 1.080 36 H CA 1.854 58.063 56.048 0.269 0.000 1.433 36 H CB 1.271 31.109 29.762 0.127 0.000 1.432 36 H HN 0.200 8.466 8.280 -0.024 0.000 0.592 37 G N 5.153 113.804 108.800 -0.247 0.000 2.137 37 G HA2 -0.398 3.416 3.960 -0.243 0.000 0.237 37 G HA3 -0.398 3.577 3.960 0.024 0.000 0.237 37 G C -0.825 174.029 174.900 -0.077 0.000 1.002 37 G CA 1.104 46.135 45.100 -0.116 0.000 0.702 37 G HN 0.722 8.993 8.290 -0.658 -0.376 0.515 38 H N -1.180 117.869 119.070 -0.036 0.000 3.360 38 H HA 0.111 4.667 4.556 0.000 0.000 0.262 38 H C -0.262 175.059 175.328 -0.011 0.000 1.149 38 H CA -0.412 55.639 56.048 0.006 0.000 1.181 38 H CB 1.586 31.384 29.762 0.060 0.000 1.564 38 H HN -0.539 7.799 8.280 0.151 0.033 0.565 39 G N 0.433 109.258 108.800 0.042 0.000 2.248 39 G HA2 -0.200 3.768 3.960 -0.092 0.000 0.252 39 G HA3 -0.200 3.746 3.960 -0.024 0.000 0.252 39 G C 0.120 175.015 174.900 -0.009 0.000 1.085 39 G CA 0.135 45.219 45.100 -0.027 0.000 0.845 39 G HN -0.504 7.878 8.290 0.014 -0.083 0.494 40 S N -0.501 115.212 115.700 0.020 0.000 2.387 40 S HA -0.135 4.381 4.470 0.078 0.000 0.226 40 S C 0.570 175.128 174.600 -0.071 0.000 1.026 40 S CA 2.289 60.516 58.200 0.045 0.000 0.972 40 S CB 0.609 63.944 63.200 0.225 0.000 0.814 40 S HN -0.073 8.430 8.310 0.053 -0.161 0.477 41 L N -2.940 118.140 121.223 -0.238 0.000 2.956 41 L HA 0.258 4.524 4.340 -0.124 0.000 0.188 41 L C 0.040 176.740 176.870 -0.283 0.000 1.348 41 L CA 0.130 54.816 54.840 -0.257 0.000 2.334 41 L CB -0.451 41.365 42.059 -0.404 0.000 2.247 41 L HN -0.833 7.400 8.230 -0.316 -0.193 1.007 42 I N -6.115 114.212 120.570 -0.406 0.000 3.786 42 I HA 0.254 4.224 4.170 -0.333 0.000 0.267 42 I C -0.591 175.347 176.117 -0.299 0.000 1.209 42 I CA -1.866 59.192 61.300 -0.404 0.000 1.157 42 I CB 1.602 39.230 38.000 -0.621 0.000 1.399 42 I HN -0.852 7.068 8.210 -0.483 0.000 0.502 43 S N -0.386 115.168 115.700 -0.244 0.000 2.412 43 S HA -0.028 4.353 4.470 -0.148 0.000 0.223 43 S C 1.648 176.169 174.600 -0.132 0.000 1.048 43 S CA 2.025 60.132 58.200 -0.156 0.000 0.954 43 S CB 1.246 64.382 63.200 -0.106 0.000 0.840 43 S HN 0.135 8.281 8.310 -0.273 0.000 0.503 44 G N 0.527 109.248 108.800 -0.132 0.000 2.464 44 G HA2 -0.092 3.851 3.960 -0.029 0.000 0.217 44 G HA3 -0.092 3.854 3.960 -0.023 0.000 0.217 44 G C 1.065 175.905 174.900 -0.100 0.000 1.138 44 G CA 1.514 46.573 45.100 -0.068 0.000 0.793 44 G HN 0.243 8.338 8.290 -0.157 0.101 0.539 45 L N -0.007 121.058 121.223 -0.262 0.000 2.023 45 L HA -0.305 3.882 4.340 -0.254 0.000 0.205 45 L C 1.298 178.083 176.870 -0.142 0.000 1.073 45 L CA 2.797 57.437 54.840 -0.333 0.000 0.745 45 L CB -0.210 41.432 42.059 -0.695 0.000 0.900 45 L HN -0.150 7.841 8.230 -0.328 0.042 0.435 46 E N -1.588 118.521 120.200 -0.152 0.000 2.070 46 E HA -0.427 4.016 4.350 0.154 0.000 0.197 46 E C 2.590 179.366 176.600 0.293 0.000 1.004 46 E CA 3.384 59.827 56.400 0.072 0.000 0.805 46 E CB -0.267 29.360 29.700 -0.122 0.000 0.744 46 E HN 0.149 8.351 8.360 -0.264 0.000 0.451 47 T N -1.246 113.392 114.554 0.140 0.000 2.833 47 T HA -0.248 4.233 4.350 0.219 0.000 0.269 47 T C 0.303 175.098 174.700 0.159 0.000 1.054 47 T CA 2.900 65.092 62.100 0.154 0.000 1.135 47 T CB 0.149 69.062 68.868 0.075 0.000 0.869 47 T HN -0.434 7.827 8.240 0.035 0.000 0.466 48 A N -0.629 122.287 122.820 0.160 0.000 1.897 48 A HA -0.196 4.252 4.320 0.214 0.000 0.215 48 A C 1.530 179.346 177.584 0.387 0.000 1.181 48 A CA 2.236 54.420 52.037 0.244 0.000 0.620 48 A CB 0.319 19.469 19.000 0.250 0.000 0.821 48 A HN -0.775 7.320 8.150 0.108 0.121 0.443 49 L N -3.940 117.480 121.223 0.328 0.000 2.131 49 L HA -0.353 4.269 4.340 0.471 0.000 0.210 49 L C 1.244 178.326 176.870 0.353 0.000 1.092 49 L CA 2.133 57.197 54.840 0.374 0.000 0.759 49 L CB -0.244 41.968 42.059 0.254 0.000 0.903 49 L HN 0.240 8.425 8.230 0.221 0.178 0.435 50 E N -2.658 117.652 120.200 0.184 0.000 2.459 50 E HA -0.547 3.725 4.350 -0.130 0.000 0.264 50 E C 0.960 177.537 176.600 -0.038 0.000 1.055 50 E CA 2.081 58.488 56.400 0.012 0.000 0.957 50 E CB 0.302 30.029 29.700 0.045 0.000 0.952 50 E HN -0.713 7.663 8.360 0.226 0.120 0.448 51 G N 3.019 111.758 108.800 -0.101 0.000 2.328 51 G HA2 -0.405 3.479 3.960 -0.125 0.000 0.256 51 G HA3 -0.405 3.406 3.960 -0.248 0.000 0.256 51 G C 0.070 174.843 174.900 -0.211 0.000 1.014 51 G CA 0.463 45.456 45.100 -0.178 0.000 0.620 51 G HN 0.000 8.234 8.290 -0.094 0.000 0.530 52 H N 0.571 119.623 119.070 -0.029 0.000 2.546 52 H HA 0.136 4.672 4.556 -0.033 0.000 0.365 52 H C -1.611 173.717 175.328 -0.000 0.000 1.220 52 H CA 0.809 56.851 56.048 -0.010 0.000 1.386 52 H CB 1.656 31.448 29.762 0.050 0.000 1.510 52 H HN -0.513 7.679 8.280 0.032 0.108 0.591 53 E N -2.486 117.807 120.200 0.154 0.000 2.359 53 E HA 0.268 4.659 4.350 0.068 0.000 0.266 53 E C -0.891 175.767 176.600 0.096 0.000 0.920 53 E CA -1.649 54.804 56.400 0.087 0.000 0.788 53 E CB 3.931 33.659 29.700 0.047 0.000 1.279 53 E HN 0.249 8.723 8.360 0.189 0.000 0.438 54 V N 0.131 120.084 119.914 0.065 0.000 2.843 54 V HA -0.642 3.625 4.120 0.069 -0.106 0.305 54 V C 1.051 177.183 176.094 0.063 0.000 1.120 54 V CA 1.597 63.933 62.300 0.060 0.000 1.254 54 V CB -0.033 31.812 31.823 0.038 0.000 0.901 54 V HN 0.507 8.726 8.190 0.048 0.000 0.503 55 G N 6.354 115.193 108.800 0.064 0.000 2.234 55 G HA2 -0.485 3.506 3.960 0.052 0.000 0.235 55 G HA3 -0.485 3.507 3.960 0.054 0.000 0.235 55 G C -0.753 174.195 174.900 0.080 0.000 0.997 55 G CA -0.351 44.786 45.100 0.061 0.000 0.623 55 G HN 1.010 9.222 8.290 0.063 0.116 0.514 56 D N 2.664 123.128 120.400 0.106 0.000 2.390 56 D HA -0.019 4.697 4.640 0.127 0.000 0.249 56 D C -1.454 174.947 176.300 0.168 0.000 1.144 56 D CA 1.007 55.092 54.000 0.142 0.000 0.880 56 D CB 0.917 41.819 40.800 0.169 0.000 1.182 56 D HN -0.560 7.788 8.370 0.108 0.087 0.451 57 K N 4.333 124.849 120.400 0.194 0.000 2.471 57 K HA 1.025 5.693 4.320 0.109 -0.283 0.252 57 K C -1.374 175.398 176.600 0.286 0.000 0.938 57 K CA -1.857 54.531 56.287 0.168 0.000 0.796 57 K CB 2.337 34.889 32.500 0.086 0.000 1.161 57 K HN -0.086 8.270 8.250 0.177 0.000 0.425 58 F N 1.718 121.658 119.950 -0.017 0.000 2.744 58 F HA 0.374 4.911 4.527 0.017 0.000 0.311 58 F C -3.438 172.381 175.800 0.030 0.000 1.144 58 F CA -1.656 56.345 58.000 0.002 0.000 0.938 58 F CB 2.131 41.121 39.000 -0.016 0.000 1.292 58 F HN 0.292 8.496 8.300 -0.160 0.000 0.444 59 D N -0.077 120.339 120.400 0.026 0.000 2.175 59 D HA 0.697 5.474 4.640 -0.161 -0.234 0.248 59 D C -0.727 175.614 176.300 0.067 0.000 1.047 59 D CA -1.030 52.945 54.000 -0.042 0.000 0.883 59 D CB 2.095 42.906 40.800 0.018 0.000 1.180 59 D HN -0.014 8.465 8.370 0.182 0.000 0.438 60 V N 0.055 119.997 119.914 0.047 0.000 2.628 60 V HA 0.249 4.538 4.120 0.282 0.000 0.306 60 V C -1.637 174.568 176.094 0.185 0.000 1.045 60 V CA -1.522 60.904 62.300 0.209 0.000 0.905 60 V CB 3.335 35.309 31.823 0.251 0.000 0.997 60 V HN 0.744 8.825 8.190 0.028 0.125 0.436 61 A N 5.938 128.859 122.820 0.168 0.000 2.340 61 A HA 0.980 5.539 4.320 -0.042 -0.265 0.297 61 A C -1.136 176.528 177.584 0.133 0.000 1.195 61 A CA -1.368 50.713 52.037 0.073 0.000 0.769 61 A CB 1.559 20.581 19.000 0.036 0.000 1.163 61 A HN 0.258 8.526 8.150 0.197 0.000 0.472 62 V N 4.173 124.192 119.914 0.175 0.000 2.656 62 V HA 0.173 4.378 4.120 0.142 0.000 0.307 62 V C -0.654 175.516 176.094 0.126 0.000 1.051 62 V CA -1.589 60.831 62.300 0.200 0.000 0.893 62 V CB 4.132 36.150 31.823 0.326 0.000 0.999 62 V HN 0.393 8.640 8.190 0.095 0.000 0.426 63 G N 3.210 112.061 108.800 0.086 0.000 2.544 63 G HA2 0.002 3.993 3.960 0.051 0.000 0.242 63 G HA3 0.002 3.995 3.960 0.054 0.000 0.242 63 G C 0.130 175.074 174.900 0.074 0.000 1.247 63 G CA -0.457 44.681 45.100 0.064 0.000 0.840 63 G HN 0.414 8.752 8.290 0.080 0.000 0.578 64 A N 3.699 126.561 122.820 0.070 0.000 2.084 64 A HA -0.288 4.360 4.320 0.102 -0.267 0.221 64 A C 0.090 177.707 177.584 0.056 0.000 1.161 64 A CA 2.441 54.526 52.037 0.079 0.000 0.653 64 A CB -0.191 18.858 19.000 0.082 0.000 0.802 64 A HN -0.175 8.012 8.150 0.062 0.000 0.457 65 N N -4.095 114.631 118.700 0.044 0.000 2.244 65 N HA -0.154 4.601 4.740 0.026 0.000 0.183 65 N C 0.274 175.786 175.510 0.003 0.000 1.016 65 N CA 2.112 55.178 53.050 0.025 0.000 0.866 65 N CB 0.128 38.630 38.487 0.025 0.000 0.980 65 N HN -0.102 8.248 8.380 0.049 0.060 0.430 66 D N -2.717 117.685 120.400 0.003 0.000 2.469 66 D HA 0.194 4.805 4.640 -0.048 0.000 0.215 66 D C -2.075 174.178 176.300 -0.078 0.000 1.154 66 D CA 0.296 54.276 54.000 -0.032 0.000 0.832 66 D CB 1.418 42.210 40.800 -0.013 0.000 1.008 66 D HN 0.043 8.280 8.370 0.026 0.148 0.506 67 A N -1.992 120.796 122.820 -0.053 0.000 2.973 67 A HA 0.340 4.454 4.320 -0.343 0.000 0.267 67 A C -2.316 175.177 177.584 -0.151 0.000 1.210 67 A CA -0.737 51.220 52.037 -0.133 0.000 0.749 67 A CB 1.310 20.433 19.000 0.205 0.000 1.373 67 A HN -0.834 7.128 8.150 -0.004 0.186 0.585 68 Y N -3.777 116.610 120.300 0.146 0.000 2.370 68 Y HA -0.176 4.419 4.550 0.076 0.000 0.377 68 Y C 1.074 177.026 175.900 0.087 0.000 1.371 68 Y CA 0.866 59.029 58.100 0.106 0.000 1.756 68 Y CB 0.453 38.986 38.460 0.121 0.000 1.693 68 Y HN -0.228 8.001 8.280 -0.086 0.000 0.595 69 G N -5.167 103.787 108.800 0.256 0.000 2.135 69 G HA2 -0.263 3.764 3.960 0.112 0.000 0.183 69 G HA3 -0.263 3.777 3.960 0.133 0.000 0.183 69 G C -1.021 173.944 174.900 0.109 0.000 1.004 69 G CA -0.378 44.808 45.100 0.143 0.000 0.677 69 G HN 0.198 8.656 8.290 0.280 0.000 0.512 70 Q N -2.645 117.226 119.800 0.118 0.000 2.614 70 Q HA -0.121 4.291 4.340 0.120 0.000 0.244 70 Q C 0.194 176.266 176.000 0.120 0.000 1.097 70 Q CA -0.299 55.576 55.803 0.119 0.000 0.986 70 Q CB 0.519 29.328 28.738 0.119 0.000 1.308 70 Q HN -0.458 7.896 8.270 0.139 0.000 0.546 71 Y N 3.118 123.437 120.300 0.032 0.000 2.916 71 Y HA -0.349 4.470 4.550 0.024 -0.254 0.344 71 Y C -0.576 175.338 175.900 0.024 0.000 1.282 71 Y CA 1.375 59.489 58.100 0.024 0.000 1.604 71 Y CB 0.175 38.644 38.460 0.015 0.000 1.207 71 Y HN 0.336 8.774 8.280 0.262 0.000 0.561 72 D N 7.725 127.812 120.400 -0.522 0.000 2.542 72 D HA 0.244 4.501 4.640 -0.639 0.000 0.252 72 D C -0.061 175.881 176.300 -0.597 0.000 1.222 72 D CA -1.433 52.233 54.000 -0.556 0.000 0.895 72 D CB 2.102 42.767 40.800 -0.224 0.000 1.207 72 D HN -0.040 8.512 8.370 -0.269 -0.344 0.558 73 E N 5.565 125.333 120.200 -0.719 0.000 2.516 73 E HA -0.141 4.072 4.350 -0.229 0.000 0.199 73 E C 0.143 176.660 176.600 -0.138 0.000 1.069 73 E CA 1.287 57.492 56.400 -0.325 0.000 0.876 73 E CB -0.707 28.909 29.700 -0.139 0.000 0.843 73 E HN 0.519 8.392 8.360 -0.812 0.000 0.530 74 N N -1.126 117.487 118.700 -0.145 0.000 2.494 74 N HA -0.126 4.583 4.740 -0.053 0.000 0.182 74 N C 0.418 175.897 175.510 -0.052 0.000 1.076 74 N CA 2.150 55.155 53.050 -0.076 0.000 0.908 74 N CB 0.493 38.938 38.487 -0.070 0.000 0.967 74 N HN -0.278 8.217 8.380 -0.203 -0.237 0.449 75 L N -1.554 119.630 121.223 -0.065 0.000 2.567 75 L HA 0.112 4.442 4.340 -0.017 0.000 0.225 75 L C -1.324 175.548 176.870 0.004 0.000 1.119 75 L CA 0.148 54.971 54.840 -0.028 0.000 0.871 75 L CB 1.154 43.192 42.059 -0.036 0.000 1.036 75 L HN -0.503 7.480 8.230 -0.113 0.179 0.459 76 V N 0.370 120.288 119.914 0.008 0.000 2.435 76 V HA 0.474 4.766 4.120 0.049 -0.143 0.290 76 V C -1.347 174.772 176.094 0.042 0.000 1.030 76 V CA -1.908 60.417 62.300 0.042 0.000 0.881 76 V CB 1.174 33.040 31.823 0.070 0.000 0.983 76 V HN -0.975 7.040 8.190 -0.018 0.165 0.445 77 Q N 6.517 126.353 119.800 0.060 0.000 2.737 77 Q HA 0.266 4.632 4.340 0.045 0.000 0.307 77 Q C -2.704 173.349 176.000 0.089 0.000 0.905 77 Q CA -1.426 54.411 55.803 0.058 0.000 0.753 77 Q CB 2.318 31.081 28.738 0.043 0.000 1.463 77 Q HN 0.445 8.758 8.270 0.072 0.000 0.455 78 R N -0.466 120.077 120.500 0.072 0.000 2.337 78 R HA 0.700 5.334 4.340 0.188 -0.180 0.319 78 R C -0.461 175.902 176.300 0.105 0.000 0.954 78 R CA -1.284 54.885 56.100 0.115 0.000 0.840 78 R CB 0.965 31.293 30.300 0.047 0.000 1.164 78 R HN 0.326 8.615 8.270 0.032 0.000 0.472 79 V N 6.273 126.323 119.914 0.226 0.000 2.435 79 V HA 0.415 4.587 4.120 0.088 0.000 0.290 79 V C -1.962 174.288 176.094 0.260 0.000 1.030 79 V CA -3.342 59.082 62.300 0.206 0.000 0.881 79 V CB 1.428 33.423 31.823 0.286 0.000 0.983 79 V HN 0.200 8.568 8.190 0.297 0.000 0.445 80 P HA 0.027 4.712 4.420 0.228 -0.128 0.264 80 P C 0.524 177.909 177.300 0.141 0.000 1.193 80 P CA -0.286 62.898 63.100 0.139 0.000 0.763 80 P CB 0.138 31.862 31.700 0.041 0.000 0.810 81 K N 3.188 123.711 120.400 0.207 0.000 2.281 81 K HA -0.383 4.226 4.320 0.480 0.000 0.203 81 K C 2.263 178.950 176.600 0.146 0.000 1.046 81 K CA 3.567 60.006 56.287 0.252 0.000 0.938 81 K CB -0.593 32.003 32.500 0.160 0.000 0.737 81 K HN 0.591 8.843 8.250 0.196 0.115 0.458 82 D N -1.095 119.337 120.400 0.054 0.000 2.123 82 D HA -0.260 4.392 4.640 0.020 0.000 0.196 82 D C 1.983 178.248 176.300 -0.058 0.000 0.992 82 D CA 3.152 57.154 54.000 0.003 0.000 0.833 82 D CB -0.043 40.752 40.800 -0.008 0.000 0.954 82 D HN -0.027 8.337 8.370 0.059 0.042 0.455 83 V N -2.928 116.886 119.914 -0.167 0.000 2.469 83 V HA -0.282 3.712 4.120 -0.211 0.000 0.251 83 V C 0.999 176.884 176.094 -0.349 0.000 1.064 83 V CA 2.661 64.769 62.300 -0.320 0.000 1.066 83 V CB -0.154 31.357 31.823 -0.521 0.000 0.667 83 V HN -0.650 7.450 8.190 -0.150 0.000 0.461 84 F N -0.161 119.757 119.950 -0.054 0.000 2.949 84 F HA 0.244 4.685 4.527 -0.143 0.000 0.291 84 F C 0.316 176.047 175.800 -0.115 0.000 1.214 84 F CA -0.763 57.161 58.000 -0.126 0.000 1.381 84 F CB -2.204 36.682 39.000 -0.190 0.000 1.066 84 F HN -0.649 7.434 8.300 -0.132 0.138 0.520 85 M N -0.855 118.763 119.600 0.030 0.000 2.267 85 M HA -0.206 4.287 4.480 0.021 0.000 0.263 85 M C 0.876 177.176 176.300 0.000 0.000 1.063 85 M CA 3.016 58.322 55.300 0.011 0.000 1.090 85 M CB -0.631 31.963 32.600 -0.010 0.000 1.392 85 M HN -0.651 7.517 8.290 -0.022 0.109 0.422 86 G N -2.686 106.111 108.800 -0.006 0.000 2.623 86 G HA2 -0.026 3.924 3.960 -0.017 0.000 0.214 86 G HA3 -0.026 3.923 3.960 -0.019 0.000 0.214 86 G C 0.218 175.090 174.900 -0.045 0.000 1.138 86 G CA -0.670 44.418 45.100 -0.020 0.000 0.794 86 G HN 0.075 8.336 8.290 0.001 0.030 0.535 87 V N 1.209 121.079 119.914 -0.073 0.000 2.715 87 V HA -0.143 3.878 4.120 -0.165 0.000 0.299 87 V C 0.632 176.673 176.094 -0.087 0.000 1.054 87 V CA 0.090 62.299 62.300 -0.151 0.000 1.077 87 V CB 0.340 31.967 31.823 -0.327 0.000 0.972 87 V HN -0.483 7.510 8.190 -0.033 0.177 0.484 88 D N 5.736 126.091 120.400 -0.075 0.000 2.081 88 D HA -0.193 4.428 4.640 -0.030 0.000 0.194 88 D C 0.139 176.418 176.300 -0.036 0.000 0.986 88 D CA 2.266 56.241 54.000 -0.040 0.000 0.837 88 D CB 0.743 41.528 40.800 -0.026 0.000 0.985 88 D HN 0.275 8.593 8.370 -0.086 0.000 0.448 89 E N -1.735 118.441 120.200 -0.039 0.000 2.281 89 E HA 0.212 4.548 4.350 -0.024 0.000 0.266 89 E C -1.639 174.941 176.600 -0.034 0.000 0.893 89 E CA -0.901 55.483 56.400 -0.027 0.000 0.798 89 E CB 1.418 31.111 29.700 -0.012 0.000 1.245 89 E HN 0.131 8.465 8.360 -0.043 0.000 0.410 90 L N 5.733 126.930 121.223 -0.043 0.000 2.623 90 L HA -0.143 4.163 4.340 -0.057 0.000 0.281 90 L C -0.621 176.247 176.870 -0.002 0.000 1.150 90 L CA 0.267 55.082 54.840 -0.041 0.000 0.965 90 L CB -0.474 41.560 42.059 -0.042 0.000 1.303 90 L HN 0.395 8.605 8.230 -0.034 0.000 0.467 91 Q N 3.241 123.051 119.800 0.017 0.000 2.445 91 Q HA 0.229 4.573 4.340 0.007 0.000 0.281 91 Q C -1.521 174.490 176.000 0.018 0.000 1.101 91 Q CA -2.037 53.775 55.803 0.015 0.000 0.833 91 Q CB 4.372 33.118 28.738 0.013 0.000 1.416 91 Q HN -0.327 7.964 8.270 0.036 0.000 0.451 92 V N 0.653 120.573 119.914 0.010 0.000 2.583 92 V HA -0.342 3.883 4.120 0.005 -0.102 0.287 92 V C 1.111 177.208 176.094 0.005 0.000 1.051 92 V CA 1.632 63.936 62.300 0.007 0.000 1.010 92 V CB -0.127 31.700 31.823 0.007 0.000 0.988 92 V HN 0.213 8.408 8.190 0.008 0.000 0.478 93 G N 6.298 115.097 108.800 -0.001 0.000 2.176 93 G HA2 -0.410 3.554 3.960 0.008 0.000 0.253 93 G HA3 -0.410 3.554 3.960 0.007 0.000 0.253 93 G C -0.864 174.020 174.900 -0.028 0.000 0.979 93 G CA -0.113 44.985 45.100 -0.003 0.000 0.641 93 G HN 0.967 9.130 8.290 -0.006 0.123 0.530 94 M N 1.393 120.977 119.600 -0.026 0.000 2.216 94 M HA -0.007 4.473 4.480 0.001 0.000 0.356 94 M C -0.923 175.295 176.300 -0.136 0.000 1.205 94 M CA 0.229 55.526 55.300 -0.006 0.000 1.122 94 M CB 0.823 33.486 32.600 0.104 0.000 1.571 94 M HN -0.826 7.395 8.290 -0.018 0.058 0.464 95 R N 2.358 122.788 120.500 -0.117 0.000 2.514 95 R HA 0.826 5.039 4.340 -0.483 -0.163 0.301 95 R C -0.381 175.859 176.300 -0.100 0.000 0.962 95 R CA -0.925 55.021 56.100 -0.255 0.000 0.882 95 R CB 2.236 32.431 30.300 -0.175 0.000 1.143 95 R HN 0.322 8.572 8.270 -0.032 0.000 0.452 96 F N 0.164 120.078 119.950 -0.060 0.000 2.703 96 F HA 0.232 4.743 4.527 -0.027 0.000 0.308 96 F C -2.722 173.073 175.800 -0.007 0.000 1.126 96 F CA -1.598 56.380 58.000 -0.036 0.000 0.959 96 F CB 1.110 40.081 39.000 -0.049 0.000 1.297 96 F HN 0.187 8.052 8.300 -0.726 0.000 0.441 97 L N 1.177 122.556 121.223 0.260 0.000 2.367 97 L HA 0.076 4.491 4.340 0.124 0.000 0.275 97 L C -1.324 175.750 176.870 0.340 0.000 1.129 97 L CA -0.652 54.309 54.840 0.202 0.000 0.839 97 L CB 0.877 43.009 42.059 0.122 0.000 1.133 97 L HN 0.085 8.457 8.230 0.235 0.000 0.453 98 A N 8.014 131.021 122.820 0.312 0.000 2.331 98 A HA 0.469 5.049 4.320 0.434 0.000 0.320 98 A C -1.794 175.914 177.584 0.207 0.000 1.138 98 A CA -1.477 50.793 52.037 0.389 0.000 0.790 98 A CB 2.679 22.017 19.000 0.565 0.000 1.206 98 A HN 0.267 8.429 8.150 0.204 0.110 0.470 99 E N 3.094 123.384 120.200 0.149 0.000 2.283 99 E HA 0.141 4.533 4.350 0.070 0.000 0.278 99 E C -1.196 175.431 176.600 0.046 0.000 1.027 99 E CA -0.212 56.232 56.400 0.072 0.000 0.843 99 E CB 1.059 30.782 29.700 0.039 0.000 1.062 99 E HN 0.407 8.863 8.360 0.160 0.000 0.401 100 T N 0.634 115.207 114.554 0.033 0.000 2.681 100 T HA 0.101 4.452 4.350 0.002 0.000 0.296 100 T C 0.517 175.219 174.700 0.004 0.000 1.157 100 T CA -1.850 60.261 62.100 0.019 0.000 1.025 100 T CB 2.075 70.969 68.868 0.042 0.000 1.441 100 T HN -0.550 7.628 8.240 0.028 0.079 0.504 101 D N -0.687 119.712 120.400 -0.001 0.000 2.149 101 D HA -0.215 4.419 4.640 -0.010 0.000 0.198 101 D C 0.264 176.562 176.300 -0.003 0.000 0.990 101 D CA 2.593 56.589 54.000 -0.006 0.000 0.839 101 D CB 0.248 41.043 40.800 -0.008 0.000 0.948 101 D HN 0.215 8.585 8.370 -0.000 0.000 0.460 102 Q N -1.754 118.048 119.800 0.002 0.000 2.217 102 Q HA 0.142 4.479 4.340 -0.005 0.000 0.226 102 Q C -0.174 175.828 176.000 0.004 0.000 0.875 102 Q CA -0.982 54.821 55.803 0.000 0.000 0.974 102 Q CB -0.173 28.566 28.738 0.000 0.000 1.079 102 Q HN -0.595 7.646 8.270 0.008 0.033 0.463 103 G N -0.314 108.491 108.800 0.007 0.000 2.725 103 G HA2 -0.287 3.679 3.960 0.010 0.000 0.220 103 G HA3 -0.287 3.678 3.960 0.007 0.000 0.220 103 G C -3.227 171.689 174.900 0.026 0.000 1.357 103 G CA -0.860 44.247 45.100 0.012 0.000 0.866 103 G HN -0.656 7.541 8.290 0.005 0.096 0.548 104 P HA 0.131 4.739 4.420 0.068 -0.147 0.262 104 P C -1.518 175.808 177.300 0.043 0.000 1.199 104 P CA 0.244 63.372 63.100 0.048 0.000 0.763 104 P CB -0.085 31.640 31.700 0.042 0.000 0.790 105 V N 5.169 125.121 119.914 0.062 0.000 2.376 105 V HA 0.650 4.972 4.120 0.026 -0.187 0.287 105 V C -1.924 174.194 176.094 0.040 0.000 1.015 105 V CA -3.821 58.506 62.300 0.045 0.000 0.834 105 V CB 3.046 34.897 31.823 0.048 0.000 1.001 105 V HN 1.215 9.334 8.190 0.092 0.126 0.428 106 P HA 0.077 4.620 4.420 -0.026 -0.139 0.273 106 P C -0.886 176.360 177.300 -0.090 0.000 1.319 106 P CA -0.275 62.805 63.100 -0.034 0.000 0.885 106 P CB -1.344 30.338 31.700 -0.031 0.000 1.015 107 V N -0.857 118.949 119.914 -0.180 0.000 3.166 107 V HA 0.512 4.551 4.120 -0.134 0.000 0.317 107 V C -2.024 173.822 176.094 -0.412 0.000 1.136 107 V CA -3.250 58.913 62.300 -0.227 0.000 1.035 107 V CB 3.268 34.991 31.823 -0.167 0.000 1.110 107 V HN -0.315 7.746 8.190 -0.216 0.000 0.450 108 E N -0.480 119.536 120.200 -0.307 0.000 2.292 108 E HA 0.670 4.908 4.350 -0.493 -0.184 0.272 108 E C -1.045 175.430 176.600 -0.208 0.000 0.881 108 E CA -2.262 53.949 56.400 -0.314 0.000 0.754 108 E CB 3.797 33.380 29.700 -0.195 0.000 1.201 108 E HN -0.406 7.844 8.360 -0.182 0.000 0.425 109 I N 6.176 126.617 120.570 -0.214 0.000 2.471 109 I HA 0.104 4.410 4.170 -0.070 -0.178 0.286 109 I C 0.507 176.609 176.117 -0.025 0.000 1.079 109 I CA 0.651 61.899 61.300 -0.087 0.000 1.398 109 I CB 0.369 38.347 38.000 -0.037 0.000 1.403 109 I HN 0.789 8.833 8.210 -0.276 0.000 0.530 110 T N 4.074 118.631 114.554 0.005 0.000 3.044 110 T HA 0.179 4.541 4.350 0.019 0.000 0.260 110 T C -0.424 174.287 174.700 0.019 0.000 1.019 110 T CA -1.472 60.640 62.100 0.019 0.000 0.921 110 T CB 0.690 69.575 68.868 0.029 0.000 1.053 110 T HN 1.079 9.214 8.240 0.012 0.113 0.533 111 A N 0.625 123.457 122.820 0.020 0.000 2.571 111 A HA 0.090 4.415 4.320 0.008 0.000 0.296 111 A C -2.955 174.637 177.584 0.014 0.000 1.005 111 A CA 0.561 52.607 52.037 0.016 0.000 0.682 111 A CB 1.789 20.803 19.000 0.023 0.000 1.292 111 A HN -0.666 7.428 8.150 0.019 0.068 0.420 112 V N 1.153 121.062 119.914 -0.008 0.000 2.462 112 V HA 0.232 4.343 4.120 -0.014 0.000 0.288 112 V C -0.886 175.164 176.094 -0.072 0.000 1.020 112 V CA -0.740 61.545 62.300 -0.025 0.000 0.857 112 V CB 1.722 33.539 31.823 -0.010 0.000 1.013 112 V HN 0.295 8.478 8.190 -0.012 0.000 0.431 113 E N 6.069 126.169 120.200 -0.167 0.000 4.034 113 E HA 0.105 4.372 4.350 -0.137 0.000 0.297 113 E C 0.423 176.907 176.600 -0.192 0.000 1.372 113 E CA -1.313 54.947 56.400 -0.233 0.000 1.555 113 E CB 0.835 30.241 29.700 -0.490 0.000 1.488 113 E HN 0.639 8.876 8.360 -0.205 0.000 0.782 114 D N -2.267 118.020 120.400 -0.188 0.000 2.117 114 D HA -0.206 4.398 4.640 -0.059 0.000 0.197 114 D C 0.002 176.264 176.300 -0.064 0.000 0.987 114 D CA 3.007 56.954 54.000 -0.089 0.000 0.829 114 D CB 0.229 41.003 40.800 -0.043 0.000 0.961 114 D HN 0.214 8.450 8.370 -0.224 0.000 0.460 115 D N -9.127 111.220 120.400 -0.089 0.000 2.449 115 D HA -0.018 4.641 4.640 0.032 0.000 0.255 115 D C -1.744 174.619 176.300 0.105 0.000 1.121 115 D CA 0.335 54.358 54.000 0.038 0.000 0.830 115 D CB 1.352 42.220 40.800 0.114 0.000 1.280 115 D HN -0.134 8.056 8.370 -0.260 0.024 0.522 116 H N -4.230 114.883 119.070 0.072 0.000 2.928 116 H HA 0.723 5.525 4.556 0.134 -0.166 0.371 116 H C -1.801 173.594 175.328 0.111 0.000 1.186 116 H CA -1.494 54.616 56.048 0.105 0.000 1.134 116 H CB 3.278 33.093 29.762 0.087 0.000 1.824 116 H HN -0.764 7.231 8.280 -0.474 0.000 0.554 117 V N -4.919 115.151 119.914 0.259 0.000 2.994 117 V HA 0.351 4.582 4.120 0.069 -0.070 0.318 117 V C -2.049 174.175 176.094 0.218 0.000 1.085 117 V CA -3.095 59.305 62.300 0.167 0.000 0.998 117 V CB 2.082 33.984 31.823 0.132 0.000 1.063 117 V HN 0.618 9.030 8.190 0.371 0.000 0.447 118 V N 1.912 121.909 119.914 0.139 0.000 2.347 118 V HA 0.218 4.435 4.120 0.163 0.000 0.280 118 V C -0.972 175.170 176.094 0.081 0.000 1.021 118 V CA -0.572 61.805 62.300 0.127 0.000 0.847 118 V CB 0.502 32.386 31.823 0.102 0.000 0.990 118 V HN 0.705 8.831 8.190 0.091 0.119 0.444 119 V N 2.719 122.684 119.914 0.086 0.000 2.604 119 V HA 0.927 5.237 4.120 -0.003 -0.192 0.305 119 V C -2.023 174.097 176.094 0.043 0.000 1.043 119 V CA -3.467 58.852 62.300 0.032 0.000 0.888 119 V CB 2.947 34.772 31.823 0.004 0.000 0.995 119 V HN 0.049 8.311 8.190 0.120 0.000 0.429 120 D N 3.194 123.612 120.400 0.030 0.000 2.502 120 D HA 0.370 5.044 4.640 0.057 0.000 0.249 120 D C 0.509 176.835 176.300 0.043 0.000 1.092 120 D CA -1.671 52.362 54.000 0.054 0.000 0.839 120 D CB 3.557 44.406 40.800 0.081 0.000 1.264 120 D HN -0.395 7.980 8.370 0.009 0.000 0.511 121 G N 3.220 112.043 108.800 0.039 0.000 2.484 121 G HA2 -0.171 3.791 3.960 0.002 0.000 0.218 121 G HA3 -0.171 3.802 3.960 0.021 0.000 0.218 121 G C -0.044 174.895 174.900 0.065 0.000 1.130 121 G CA 0.462 45.580 45.100 0.029 0.000 0.784 121 G HN -0.066 8.247 8.290 0.040 0.000 0.543 122 N N 0.843 119.604 118.700 0.101 0.000 2.406 122 N HA -0.039 4.974 4.740 0.130 -0.195 0.251 122 N C -0.273 175.328 175.510 0.151 0.000 1.069 122 N CA 0.367 53.504 53.050 0.145 0.000 0.947 122 N CB 0.139 38.772 38.487 0.243 0.000 1.111 122 N HN -0.418 8.330 8.380 0.098 -0.310 0.497 123 H N 8.353 127.443 119.070 0.032 0.000 2.296 123 H HA -0.078 4.481 4.556 0.005 0.000 0.328 123 H C 0.577 175.910 175.328 0.009 0.000 1.162 123 H CA 1.997 58.051 56.048 0.009 0.000 1.717 123 H CB 1.803 31.561 29.762 -0.008 0.000 1.514 123 H HN 0.296 8.578 8.280 0.196 0.115 0.621 124 M N -1.751 117.830 119.600 -0.032 0.000 2.102 124 M HA -0.102 4.236 4.480 -0.236 0.000 0.259 124 M C 0.726 176.995 176.300 -0.051 0.000 1.083 124 M CA 2.474 57.715 55.300 -0.098 0.000 1.141 124 M CB 0.120 32.720 32.600 0.001 0.000 1.318 124 M HN -0.164 8.221 8.290 0.159 0.000 0.421 125 L N -4.952 116.278 121.223 0.011 0.000 2.717 125 L HA 0.166 4.497 4.340 -0.014 0.000 0.239 125 L C -1.172 175.753 176.870 0.091 0.000 1.086 125 L CA 0.255 55.110 54.840 0.024 0.000 0.897 125 L CB 0.529 42.604 42.059 0.027 0.000 1.214 125 L HN -0.462 7.791 8.230 0.039 0.000 0.508 126 A N -6.270 116.610 122.820 0.101 0.000 3.445 126 A HA -0.054 4.478 4.320 0.156 -0.117 0.184 126 A C -0.427 177.221 177.584 0.107 0.000 1.331 126 A CA 0.941 53.053 52.037 0.124 0.000 1.364 126 A CB 0.108 19.179 19.000 0.119 0.000 1.117 126 A HN -0.468 7.732 8.150 0.084 0.000 0.502 127 G N -1.929 106.924 108.800 0.090 0.000 2.363 127 G HA2 -0.251 3.756 3.960 0.078 0.000 0.238 127 G HA3 -0.251 3.774 3.960 0.109 0.000 0.238 127 G C -0.240 174.692 174.900 0.053 0.000 1.062 127 G CA 0.332 45.481 45.100 0.083 0.000 0.629 127 G HN 0.291 8.631 8.290 0.082 0.000 0.514 128 Q N 1.910 121.738 119.800 0.047 0.000 2.315 128 Q HA -0.327 4.122 4.340 0.011 -0.102 0.289 128 Q C -0.538 175.474 176.000 0.021 0.000 1.044 128 Q CA 0.297 56.115 55.803 0.024 0.000 0.920 128 Q CB 0.148 28.898 28.738 0.020 0.000 1.214 128 Q HN -0.484 7.718 8.270 0.060 0.104 0.392 129 N N 2.350 121.050 118.700 0.000 0.000 2.493 129 N HA 0.234 5.101 4.740 0.015 -0.118 0.275 129 N C -1.142 174.326 175.510 -0.071 0.000 1.186 129 N CA 0.240 53.282 53.050 -0.013 0.000 0.978 129 N CB 2.514 40.992 38.487 -0.015 0.000 1.184 129 N HN 0.621 9.460 8.380 -0.007 -0.463 0.487 130 L N -0.864 120.270 121.223 -0.148 0.000 2.334 130 L HA 0.397 4.665 4.340 -0.262 -0.085 0.273 130 L C -1.421 175.035 176.870 -0.689 0.000 1.013 130 L CA -1.107 53.500 54.840 -0.388 0.000 0.816 130 L CB 3.070 44.877 42.059 -0.420 0.000 1.278 130 L HN 0.861 8.928 8.230 -0.087 0.111 0.431 131 K N 0.715 120.732 120.400 -0.638 0.000 2.307 131 K HA 0.941 5.286 4.320 -0.440 -0.289 0.263 131 K C -0.758 175.526 176.600 -0.526 0.000 0.973 131 K CA -1.456 54.537 56.287 -0.491 0.000 0.846 131 K CB 2.110 34.491 32.500 -0.199 0.000 1.100 131 K HN 1.141 8.987 8.250 -0.483 0.115 0.438 132 F N 3.473 123.430 119.950 0.012 0.000 2.449 132 F HA 0.656 5.510 4.527 0.097 -0.269 0.342 132 F C -0.144 175.613 175.800 -0.071 0.000 1.127 132 F CA -2.518 55.495 58.000 0.021 0.000 0.975 132 F CB 1.811 40.801 39.000 -0.016 0.000 1.146 132 F HN 1.092 9.196 8.300 -0.129 0.119 0.444 133 N N 5.327 124.092 118.700 0.109 0.000 2.437 133 N HA 0.170 4.994 4.740 -0.097 -0.142 0.243 133 N C -1.194 174.300 175.510 -0.027 0.000 1.041 133 N CA 0.167 53.209 53.050 -0.014 0.000 0.940 133 N CB 0.970 39.458 38.487 0.001 0.000 1.133 133 N HN 0.662 9.024 8.380 0.156 0.112 0.506 134 V N 5.426 125.201 119.914 -0.232 0.000 2.481 134 V HA 0.130 4.374 4.120 0.018 -0.114 0.286 134 V C -1.078 174.943 176.094 -0.121 0.000 1.042 134 V CA -0.654 61.535 62.300 -0.186 0.000 0.928 134 V CB 1.283 32.867 31.823 -0.398 0.000 0.986 134 V HN 1.058 8.866 8.190 -0.473 0.098 0.462 135 E N 6.035 126.233 120.200 -0.003 0.000 2.518 135 E HA 0.374 4.912 4.350 0.030 -0.170 0.240 135 E C -1.182 175.452 176.600 0.057 0.000 0.996 135 E CA -1.543 54.875 56.400 0.029 0.000 0.768 135 E CB 2.175 31.892 29.700 0.029 0.000 1.329 135 E HN 0.412 8.704 8.360 0.046 0.096 0.408 136 V N 6.820 126.775 119.914 0.069 0.000 2.409 136 V HA -0.095 4.082 4.120 0.095 0.000 0.270 136 V C -1.248 174.884 176.094 0.063 0.000 1.019 136 V CA 0.633 62.983 62.300 0.083 0.000 1.066 136 V CB -0.010 31.874 31.823 0.102 0.000 1.021 136 V HN -0.062 8.170 8.190 0.070 0.000 0.476 137 V N 11.034 130.980 119.914 0.055 0.000 2.323 137 V HA -0.102 4.036 4.120 0.030 0.000 0.244 137 V C -0.208 175.901 176.094 0.025 0.000 1.041 137 V CA 2.190 64.510 62.300 0.034 0.000 1.025 137 V CB -0.102 31.736 31.823 0.024 0.000 0.656 137 V HN 0.211 8.441 8.190 0.067 0.000 0.451 138 A N -3.439 119.394 122.820 0.023 0.000 2.608 138 A HA 0.305 4.634 4.320 0.014 0.000 0.292 138 A C -2.528 175.055 177.584 -0.001 0.000 1.066 138 A CA -0.408 51.635 52.037 0.010 0.000 0.676 138 A CB 2.874 21.875 19.000 0.001 0.000 1.277 138 A HN -0.413 7.755 8.150 0.030 0.000 0.413 139 I N -0.528 120.038 120.570 -0.006 0.000 2.569 139 I HA 0.493 4.750 4.170 -0.044 -0.114 0.290 139 I C -1.338 174.766 176.117 -0.022 0.000 1.088 139 I CA -0.666 60.620 61.300 -0.024 0.000 1.047 139 I CB 3.857 41.847 38.000 -0.018 0.000 1.237 139 I HN 0.315 8.524 8.210 -0.000 0.000 0.421 140 R N 6.004 126.485 120.500 -0.032 0.000 2.651 140 R HA 0.464 4.797 4.340 -0.013 0.000 0.278 140 R C -1.928 174.357 176.300 -0.024 0.000 1.010 140 R CA -1.826 54.262 56.100 -0.020 0.000 0.896 140 R CB 4.262 34.555 30.300 -0.011 0.000 1.211 140 R HN 0.898 9.139 8.270 -0.050 0.000 0.456 141 E N 4.842 125.032 120.200 -0.016 0.000 2.290 141 E HA -0.030 4.310 4.350 -0.016 0.000 0.277 141 E C -0.837 175.750 176.600 -0.022 0.000 1.035 141 E CA -0.453 55.937 56.400 -0.016 0.000 0.873 141 E CB 0.102 29.796 29.700 -0.011 0.000 1.029 141 E HN 0.420 8.773 8.360 -0.012 0.000 0.419 142 A N 4.741 127.543 122.820 -0.030 0.000 2.366 142 A HA -0.060 4.331 4.320 -0.038 -0.094 0.250 142 A C 0.479 178.019 177.584 -0.074 0.000 1.099 142 A CA -0.080 51.927 52.037 -0.050 0.000 0.794 142 A CB 0.947 19.908 19.000 -0.065 0.000 1.056 142 A HN -0.264 7.872 8.150 -0.023 0.000 0.499 143 T N -4.156 110.321 114.554 -0.129 0.000 3.278 143 T HA 0.047 4.328 4.350 -0.116 0.000 0.251 143 T C 1.081 175.670 174.700 -0.186 0.000 1.039 143 T CA 0.138 62.133 62.100 -0.174 0.000 0.935 143 T CB 0.209 68.889 68.868 -0.314 0.000 1.034 143 T HN 0.478 9.006 8.240 -0.145 -0.375 0.575 144 E N -1.749 118.363 120.200 -0.147 0.000 5.150 144 E HA -0.566 3.725 4.350 -0.099 0.000 0.167 144 E C 0.629 177.095 176.600 -0.223 0.000 1.196 144 E CA 3.824 60.141 56.400 -0.139 0.000 2.189 144 E CB -2.001 27.634 29.700 -0.108 0.000 1.820 144 E HN 0.602 8.784 8.360 -0.117 0.108 0.420 145 E N -1.214 118.798 120.200 -0.314 0.000 2.077 145 E HA -0.319 3.689 4.350 -0.570 0.000 0.193 145 E C 2.066 178.300 176.600 -0.610 0.000 0.989 145 E CA 2.965 59.054 56.400 -0.519 0.000 0.800 145 E CB -0.027 29.418 29.700 -0.425 0.000 0.746 145 E HN 0.056 8.108 8.360 -0.292 0.133 0.452 146 E N -2.080 117.913 120.200 -0.345 0.000 2.110 146 E HA -0.346 4.038 4.350 -0.146 -0.121 0.193 146 E C 2.196 178.683 176.600 -0.189 0.000 0.988 146 E CA 2.963 59.241 56.400 -0.203 0.000 0.804 146 E CB -0.319 29.304 29.700 -0.129 0.000 0.745 146 E HN -0.749 7.407 8.360 -0.340 0.000 0.458 147 L N -1.661 119.455 121.223 -0.178 0.000 2.044 147 L HA -0.209 4.032 4.340 -0.164 0.000 0.205 147 L C 2.107 178.960 176.870 -0.028 0.000 1.075 147 L CA 2.500 57.286 54.840 -0.090 0.000 0.747 147 L CB -0.498 41.553 42.059 -0.013 0.000 0.903 147 L HN -0.559 7.441 8.230 -0.188 0.117 0.435 148 A N -2.599 120.145 122.820 -0.127 0.000 1.972 148 A HA -0.266 4.058 4.320 0.007 0.000 0.219 148 A C 1.619 179.232 177.584 0.048 0.000 1.169 148 A CA 2.572 54.560 52.037 -0.082 0.000 0.635 148 A CB -0.442 18.446 19.000 -0.187 0.000 0.810 148 A HN 0.460 8.369 8.150 -0.210 0.115 0.446 149 H N -4.656 114.456 119.070 0.070 0.000 2.486 149 H HA 0.037 4.662 4.556 0.115 0.000 0.287 149 H C 0.736 176.171 175.328 0.179 0.000 1.010 149 H CA -0.362 55.769 56.048 0.137 0.000 1.324 149 H CB 1.121 30.995 29.762 0.186 0.000 1.446 149 H HN -0.224 7.890 8.280 -0.236 0.025 0.537 150 G N -1.324 107.592 108.800 0.193 0.000 2.163 150 G HA2 -0.261 3.617 3.960 -0.136 0.000 0.213 150 G HA3 -0.261 3.808 3.960 0.182 0.000 0.213 150 G C -2.239 172.711 174.900 0.083 0.000 0.991 150 G CA 0.108 45.255 45.100 0.078 0.000 0.653 150 G HN 0.295 8.448 8.290 0.077 0.183 0.518 151 H N -6.679 112.359 119.070 -0.053 0.000 2.902 151 H HA 0.452 4.977 4.556 -0.052 0.000 0.297 151 H C -1.984 173.366 175.328 0.037 0.000 1.406 151 H CA -2.482 53.562 56.048 -0.007 0.000 1.134 151 H CB 2.130 31.926 29.762 0.055 0.000 1.833 151 H HN -0.613 7.807 8.280 0.234 0.000 0.527 152 V N -1.422 118.416 119.914 -0.126 0.000 2.963 152 V HA -0.280 3.811 4.120 -0.048 0.000 0.306 152 V C 0.181 176.117 176.094 -0.263 0.000 1.077 152 V CA 0.792 63.017 62.300 -0.126 0.000 1.124 152 V CB 0.432 32.236 31.823 -0.031 0.000 0.987 152 V HN 0.307 8.530 8.190 0.056 0.000 0.487 153 H N 3.282 122.235 119.070 -0.195 0.000 2.827 153 H HA 0.170 4.601 4.556 -0.209 0.000 0.269 153 H C -0.119 175.182 175.328 -0.045 0.000 1.031 153 H CA -0.777 55.193 56.048 -0.130 0.000 1.202 153 H CB 1.081 30.816 29.762 -0.045 0.000 1.511 153 H HN 0.153 8.716 8.280 0.146 -0.196 0.517 154 G N 0.147 108.667 108.800 -0.465 0.000 4.574 154 G HA2 0.047 3.874 3.960 -0.221 0.000 0.236 154 G HA3 0.047 3.657 3.960 -0.582 0.000 0.236 154 G C -1.843 172.935 174.900 -0.204 0.000 1.733 154 G CA 0.455 45.324 45.100 -0.385 0.000 0.605 154 G HN 0.000 8.110 8.290 -0.300 0.000 0.352 155 A N 0.528 123.294 122.820 -0.091 0.000 1.993 155 A HA -0.026 4.256 4.320 -0.063 0.000 0.207 155 A C -0.673 176.899 177.584 -0.020 0.000 1.224 155 A CA 0.312 52.325 52.037 -0.039 0.000 0.749 155 A CB 0.154 19.161 19.000 0.011 0.000 0.884 155 A HN -0.001 8.115 8.150 -0.057 0.000 0.467 156 H N 1.172 120.200 119.070 -0.071 0.000 2.819 156 H HA -0.096 4.432 4.556 -0.047 0.000 0.303 156 H C -1.023 174.204 175.328 -0.169 0.000 1.058 156 H CA 0.124 56.132 56.048 -0.067 0.000 1.471 156 H CB 0.251 30.007 29.762 -0.009 0.000 1.480 156 H HN -0.275 8.076 8.280 0.119 0.000 0.517 157 D N 2.048 122.245 120.400 -0.339 0.000 2.312 157 D HA 0.064 4.468 4.640 -0.393 0.000 0.248 157 D C -0.169 176.035 176.300 -0.161 0.000 1.086 157 D CA -0.342 53.483 54.000 -0.291 0.000 0.948 157 D CB 1.555 42.233 40.800 -0.204 0.000 1.162 157 D HN 0.226 8.300 8.370 -0.494 0.000 0.446 158 H N 1.618 120.793 119.070 0.176 0.000 2.551 158 H HA 0.079 4.757 4.556 0.202 0.000 0.271 158 H C -0.393 175.074 175.328 0.233 0.000 0.984 158 H CA 0.779 56.943 56.048 0.193 0.000 1.164 158 H CB 0.889 30.748 29.762 0.163 0.000 1.437 158 H HN 0.415 8.644 8.280 -0.085 0.000 0.550 159 H N -2.776 116.386 119.070 0.152 0.000 2.587 159 H HA 0.090 4.717 4.556 0.119 0.000 0.133 159 H C -0.781 174.619 175.328 0.120 0.000 1.140 159 H CA 0.579 56.704 56.048 0.129 0.000 1.119 159 H CB 2.805 32.661 29.762 0.157 0.000 0.844 159 H HN -0.229 8.410 8.280 0.206 -0.235 0.265 160 H N -1.090 117.852 119.070 -0.214 0.000 1.795 160 H HA -0.038 4.361 4.556 -0.262 0.000 0.115 160 H C -1.613 173.557 175.328 -0.264 0.000 1.096 160 H CA 0.635 56.484 56.048 -0.332 0.000 0.414 160 H CB 1.741 31.173 29.762 -0.550 0.000 0.314 160 H HN 0.435 8.997 8.280 0.051 -0.251 0.207 161 D N -2.567 117.717 120.400 -0.194 0.000 2.648 161 D HA 0.194 4.509 4.640 -0.542 0.000 0.244 161 D C -2.070 174.217 176.300 -0.023 0.000 1.244 161 D CA -0.158 53.679 54.000 -0.271 0.000 0.772 161 D CB 2.412 43.123 40.800 -0.148 0.000 1.379 161 D HN -0.640 7.778 8.370 0.079 0.000 0.428 162 H N -0.970 118.182 119.070 0.137 0.000 2.408 162 H HA 0.044 4.729 4.556 0.216 0.000 0.271 162 H C 0.677 176.070 175.328 0.108 0.000 0.957 162 H CA 0.492 56.628 56.048 0.148 0.000 1.170 162 H CB 1.794 31.600 29.762 0.074 0.000 1.458 162 H HN 0.248 8.386 8.280 -0.237 0.000 0.491 163 D N 0.731 121.218 120.400 0.144 0.000 3.038 163 D HA 0.036 4.666 4.640 -0.017 0.000 0.243 163 D C -1.006 175.292 176.300 -0.003 0.000 1.245 163 D CA 0.161 54.175 54.000 0.022 0.000 0.871 163 D CB -2.160 38.639 40.800 -0.002 0.000 1.089 163 D HN 0.226 8.655 8.370 0.098 0.000 0.464 164 H N -0.462 118.635 119.070 0.046 0.000 2.899 164 H HA 0.012 4.582 4.556 0.023 0.000 0.303 164 H C -0.997 174.362 175.328 0.051 0.000 1.042 164 H CA 0.163 56.237 56.048 0.043 0.000 1.479 164 H CB 0.328 30.131 29.762 0.069 0.000 1.493 164 H HN -0.520 7.748 8.280 0.149 0.102 0.534 165 D N 2.951 123.387 120.400 0.060 0.000 2.819 165 D HA 0.160 4.867 4.640 0.111 0.000 0.232 165 D C -0.787 175.618 176.300 0.175 0.000 1.160 165 D CA -0.279 53.766 54.000 0.074 0.000 0.858 165 D CB 2.429 43.188 40.800 -0.068 0.000 1.610 165 D HN 0.285 8.709 8.370 0.089 0.000 0.481 166 H N -0.809 118.261 119.070 0.001 0.000 2.649 166 H HA 0.438 4.963 4.556 -0.052 0.000 0.258 166 H C -0.652 174.523 175.328 -0.254 0.000 1.165 166 H CA -0.934 55.056 56.048 -0.096 0.000 1.006 166 H CB 0.280 29.979 29.762 -0.105 0.000 1.743 166 H HN 0.377 8.890 8.280 0.388 0.000 0.609 167 H N 0.867 119.769 119.070 -0.279 0.000 2.994 167 H HA 0.123 4.331 4.556 -0.580 0.000 0.276 167 H C -0.837 174.298 175.328 -0.320 0.000 1.575 167 H CA -0.962 54.841 56.048 -0.408 0.000 1.583 167 H CB 1.742 31.320 29.762 -0.307 0.000 1.735 167 H HN 0.052 8.661 8.280 0.028 -0.312 0.901 168 H N 0.893 119.971 119.070 0.013 0.000 2.820 168 H HA 0.129 4.533 4.556 -0.253 0.000 0.278 168 H C -0.489 174.747 175.328 -0.153 0.000 1.142 168 H CA -0.268 55.666 56.048 -0.190 0.000 1.346 168 H CB -0.053 29.573 29.762 -0.227 0.000 1.438 168 H HN 0.373 8.559 8.280 -0.156 0.000 0.473 169 H N 5.094 124.087 119.070 -0.128 0.000 2.495 169 H HA -0.232 4.310 4.556 -0.023 0.000 0.287 169 H C -0.815 174.525 175.328 0.019 0.000 1.033 169 H CA 0.536 56.564 56.048 -0.033 0.000 1.307 169 H CB 0.453 30.228 29.762 0.021 0.000 1.401 169 H HN 0.406 8.714 8.280 0.048 0.000 0.555 170 H N -2.381 116.762 119.070 0.121 0.000 2.580 170 H HA 0.119 4.651 4.556 -0.041 0.000 0.322 170 H C -0.944 174.458 175.328 0.123 0.000 1.082 170 H CA -0.343 55.733 56.048 0.047 0.000 1.383 170 H CB 0.185 29.971 29.762 0.041 0.000 1.450 170 H HN -0.412 7.562 8.280 -0.466 0.027 0.505 171 H N 0.000 119.119 119.070 0.081 0.000 2.539 171 H HA 0.000 4.606 4.556 0.084 0.000 0.296 171 H CA 0.000 56.077 56.048 0.049 0.000 1.023 171 H CB 0.000 29.766 29.762 0.006 0.000 1.292 171 H HN 0.000 8.379 8.280 0.165 0.000 0.496