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 2k32_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVIIKPQVSG VIVNKLFKAG DKVKKGQTLF IIEQDQASKD FNRSKALFSQ DATA SEQUENCE SAISQKEYDS SLATLDHTEI KAPFDGTIGD ALVNIGDYVS ASTTELVRVT DATA SEQUENCE NLNPIYADGS HHHHHH 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 D HA 0.000 4.685 4.640 0.075 0.000 0.175 1 D C 0.000 176.374 176.300 0.123 0.000 2.045 1 D CA 0.000 54.069 54.000 0.115 0.000 0.868 1 D CB 0.000 40.894 40.800 0.156 0.000 0.688 2 V N 1.886 121.895 119.914 0.159 0.000 2.785 2 V HA 0.129 4.302 4.120 0.088 0.000 0.300 2 V C -0.563 175.547 176.094 0.027 0.000 1.062 2 V CA 0.013 62.365 62.300 0.087 0.000 1.029 2 V CB 1.281 33.126 31.823 0.036 0.000 1.024 2 V HN 0.296 8.616 8.190 0.216 0.000 0.477 3 I N 4.644 125.217 120.570 0.004 0.000 2.460 3 I HA 0.128 4.418 4.170 -0.018 -0.130 0.277 3 I C -0.174 175.915 176.117 -0.046 0.000 1.057 3 I CA -1.652 59.638 61.300 -0.017 0.000 1.179 3 I CB -0.274 37.721 38.000 -0.008 0.000 1.329 3 I HN 0.122 8.339 8.210 0.011 0.000 0.478 4 I N 8.431 128.957 120.570 -0.074 0.000 2.813 4 I HA -0.072 4.043 4.170 -0.091 0.000 0.287 4 I C -1.831 174.216 176.117 -0.116 0.000 1.196 4 I CA -0.203 61.039 61.300 -0.097 0.000 1.421 4 I CB 1.311 39.246 38.000 -0.108 0.000 1.365 4 I HN 0.344 8.510 8.210 -0.074 0.000 0.591 5 K N 7.348 127.681 120.400 -0.112 0.000 2.508 5 K HA 0.439 4.653 4.320 -0.177 0.000 0.260 5 K C -2.819 173.709 176.600 -0.121 0.000 0.949 5 K CA -3.106 53.103 56.287 -0.129 0.000 0.834 5 K CB 2.332 34.780 32.500 -0.087 0.000 1.365 5 K HN 0.263 8.458 8.250 -0.092 0.000 0.437 6 P HA 0.200 4.564 4.420 -0.094 0.000 0.282 6 P C 0.018 177.276 177.300 -0.069 0.000 1.249 6 P CA -0.932 62.101 63.100 -0.111 0.000 0.806 6 P CB 0.998 32.611 31.700 -0.146 0.000 0.984 7 Q N 0.503 120.274 119.800 -0.048 0.000 2.472 7 Q HA -0.226 4.093 4.340 -0.035 0.000 0.208 7 Q C -0.828 175.152 176.000 -0.033 0.000 0.958 7 Q CA 1.540 57.321 55.803 -0.035 0.000 0.932 7 Q CB 0.025 28.748 28.738 -0.026 0.000 1.007 7 Q HN 0.419 8.665 8.270 -0.041 0.000 0.508 8 V N -8.286 111.604 119.914 -0.040 0.000 3.165 8 V HA 0.347 4.449 4.120 -0.030 0.000 0.309 8 V C -2.001 174.064 176.094 -0.049 0.000 1.267 8 V CA -3.409 58.869 62.300 -0.036 0.000 1.067 8 V CB 3.055 34.860 31.823 -0.030 0.000 1.082 8 V HN -0.786 7.302 8.190 -0.050 0.072 0.451 9 S N -0.652 115.025 115.700 -0.037 0.000 2.681 9 S HA 0.386 4.922 4.470 -0.084 -0.116 0.299 9 S C -0.435 174.111 174.600 -0.090 0.000 1.113 9 S CA -1.307 56.863 58.200 -0.049 0.000 1.013 9 S CB 2.632 65.848 63.200 0.028 0.000 1.076 9 S HN -0.293 8.003 8.310 -0.023 0.000 0.534 10 G N -0.081 108.571 108.800 -0.247 0.000 2.249 10 G HA2 -0.036 3.725 3.960 -0.332 0.000 0.089 10 G HA3 -0.036 4.006 3.960 -0.212 -0.209 0.089 10 G C -3.113 171.324 174.900 -0.771 0.000 1.206 10 G CA 0.401 45.269 45.100 -0.386 0.000 1.190 10 G HN 0.520 8.606 8.290 -0.340 0.000 0.454 11 V N 0.410 120.075 119.914 -0.415 0.000 2.969 11 V HA 0.429 4.441 4.120 -0.448 -0.161 0.304 11 V C -1.198 174.809 176.094 -0.146 0.000 1.192 11 V CA -0.988 61.104 62.300 -0.347 0.000 0.962 11 V CB 4.680 36.346 31.823 -0.262 0.000 1.045 11 V HN -0.328 7.723 8.190 -0.232 0.000 0.428 12 I N 4.276 124.786 120.570 -0.100 0.000 2.813 12 I HA -0.019 4.304 4.170 -0.003 -0.155 0.287 12 I C 0.540 176.663 176.117 0.010 0.000 1.196 12 I CA 0.753 62.045 61.300 -0.013 0.000 1.421 12 I CB -0.977 37.042 38.000 0.031 0.000 1.365 12 I HN -0.047 8.089 8.210 -0.124 0.000 0.591 13 V N 6.873 126.798 119.914 0.019 0.000 3.350 13 V HA 0.018 4.138 4.120 -0.001 0.000 0.246 13 V C -0.781 175.301 176.094 -0.021 0.000 1.363 13 V CA 1.068 63.359 62.300 -0.016 0.000 1.162 13 V CB 1.915 33.682 31.823 -0.094 0.000 0.947 13 V HN 0.853 8.968 8.190 0.037 0.097 0.454 14 N N -1.627 117.077 118.700 0.006 0.000 2.708 14 N HA 0.166 4.900 4.740 -0.011 0.000 0.257 14 N C -2.462 173.071 175.510 0.038 0.000 1.373 14 N CA -0.346 52.702 53.050 -0.004 0.000 0.843 14 N CB 3.013 41.469 38.487 -0.050 0.000 1.503 14 N HN -0.848 7.558 8.380 0.044 0.000 0.504 15 K N 2.469 122.851 120.400 -0.031 0.000 2.579 15 K HA 0.357 4.720 4.320 -0.134 -0.124 0.225 15 K C -0.699 175.797 176.600 -0.173 0.000 0.992 15 K CA -1.263 54.956 56.287 -0.114 0.000 1.018 15 K CB 0.416 32.839 32.500 -0.128 0.000 1.249 15 K HN 0.317 8.535 8.250 -0.052 0.000 0.489 16 L N 1.925 123.056 121.223 -0.152 0.000 2.044 16 L HA -0.154 4.126 4.340 -0.099 0.000 0.205 16 L C 0.979 177.788 176.870 -0.100 0.000 1.075 16 L CA 1.472 56.246 54.840 -0.109 0.000 0.747 16 L CB -0.283 41.725 42.059 -0.085 0.000 0.903 16 L HN 0.184 8.212 8.230 -0.179 0.096 0.435 17 F N -2.379 117.395 119.950 -0.295 0.000 2.331 17 F HA -0.063 4.360 4.527 -0.174 0.000 0.293 17 F C -0.224 175.469 175.800 -0.178 0.000 1.277 17 F CA -0.258 57.600 58.000 -0.237 0.000 1.204 17 F CB 0.779 39.602 39.000 -0.295 0.000 1.374 17 F HN -0.897 7.435 8.300 0.055 0.000 0.520 18 K N -1.170 118.891 120.400 -0.566 0.000 2.468 18 K HA 0.174 4.024 4.320 -0.784 0.000 0.252 18 K C -0.950 175.392 176.600 -0.429 0.000 0.932 18 K CA -1.644 54.282 56.287 -0.601 0.000 0.794 18 K CB 2.902 35.257 32.500 -0.243 0.000 1.241 18 K HN 0.328 8.574 8.250 -0.007 0.000 0.428 19 A N 4.421 126.985 122.820 -0.427 0.000 2.513 19 A HA -0.144 4.462 4.320 0.162 -0.189 0.274 19 A C 0.962 178.551 177.584 0.008 0.000 1.115 19 A CA 1.253 53.249 52.037 -0.068 0.000 0.792 19 A CB -0.952 18.005 19.000 -0.073 0.000 1.053 19 A HN 0.561 8.398 8.150 -0.523 0.000 0.515 20 G N 4.416 113.270 108.800 0.089 0.000 2.213 20 G HA2 -0.419 3.656 3.960 0.078 0.000 0.226 20 G HA3 -0.419 3.563 3.960 0.037 0.000 0.226 20 G C -0.603 174.331 174.900 0.057 0.000 0.992 20 G CA -0.366 44.772 45.100 0.064 0.000 0.632 20 G HN 0.231 8.629 8.290 0.180 0.000 0.511 21 D N 0.042 120.478 120.400 0.059 0.000 2.348 21 D HA 0.150 4.807 4.640 0.029 0.000 0.272 21 D C -0.950 175.389 176.300 0.065 0.000 1.237 21 D CA 0.197 54.225 54.000 0.047 0.000 1.042 21 D CB 1.271 42.084 40.800 0.022 0.000 1.117 21 D HN -0.406 7.940 8.370 0.061 0.061 0.548 22 K N -3.417 117.012 120.400 0.048 0.000 2.211 22 K HA 0.602 5.066 4.320 0.051 -0.113 0.237 22 K C -0.210 176.412 176.600 0.037 0.000 1.002 22 K CA -1.814 54.498 56.287 0.041 0.000 0.885 22 K CB 1.793 34.305 32.500 0.020 0.000 1.136 22 K HN -0.048 8.222 8.250 0.034 0.000 0.448 23 V N -4.000 115.925 119.914 0.020 0.000 2.841 23 V HA 0.352 4.470 4.120 -0.003 0.000 0.310 23 V C -0.847 175.243 176.094 -0.007 0.000 1.090 23 V CA -2.446 59.851 62.300 -0.005 0.000 0.930 23 V CB 3.638 35.434 31.823 -0.045 0.000 1.014 23 V HN 0.854 9.059 8.190 0.026 0.000 0.425 24 K N 3.656 124.046 120.400 -0.018 0.000 2.202 24 K HA -0.033 4.281 4.320 -0.009 0.000 0.238 24 K C 1.140 177.734 176.600 -0.010 0.000 1.070 24 K CA -0.436 55.842 56.287 -0.015 0.000 0.859 24 K CB 0.380 32.868 32.500 -0.021 0.000 1.140 24 K HN 0.320 8.558 8.250 -0.021 0.000 0.515 25 K N -0.805 119.593 120.400 -0.004 0.000 3.319 25 K HA -0.192 4.161 4.320 0.078 0.014 0.296 25 K C -0.054 176.522 176.600 -0.039 0.000 0.916 25 K CA 0.339 56.630 56.287 0.007 0.000 1.103 25 K CB -2.150 30.331 32.500 -0.031 0.000 1.142 25 K HN 0.607 8.850 8.250 -0.013 0.000 0.416 26 G N -2.953 105.810 108.800 -0.063 0.000 2.157 26 G HA2 -0.204 3.792 3.960 -0.110 0.000 0.114 26 G HA3 -0.204 3.710 3.960 -0.076 0.000 0.114 26 G C -1.110 173.747 174.900 -0.072 0.000 1.041 26 G CA -0.759 44.291 45.100 -0.082 0.000 0.714 26 G HN -0.009 8.143 8.290 -0.062 0.100 0.492 27 Q N 0.166 119.925 119.800 -0.067 0.000 2.333 27 Q HA -0.177 4.134 4.340 -0.048 0.000 0.299 27 Q C -0.310 175.648 176.000 -0.071 0.000 1.067 27 Q CA 1.008 56.775 55.803 -0.059 0.000 0.943 27 Q CB 0.428 29.140 28.738 -0.045 0.000 1.233 27 Q HN -0.614 7.615 8.270 -0.068 0.000 0.401 28 T N 4.982 119.502 114.554 -0.057 0.000 2.928 28 T HA -0.227 4.220 4.350 -0.049 -0.126 0.305 28 T C -0.861 173.786 174.700 -0.088 0.000 1.035 28 T CA 2.576 64.642 62.100 -0.057 0.000 1.145 28 T CB 0.242 69.086 68.868 -0.041 0.000 0.963 28 T HN 0.318 8.530 8.240 -0.047 0.000 0.545 29 L N 1.725 122.869 121.223 -0.133 0.000 2.600 29 L HA 0.245 4.426 4.340 -0.265 0.000 0.213 29 L C -0.928 175.571 176.870 -0.618 0.000 1.045 29 L CA 0.610 55.226 54.840 -0.373 0.000 0.863 29 L CB 1.819 43.590 42.059 -0.480 0.000 1.189 29 L HN 0.787 8.867 8.230 -0.063 0.113 0.484 30 F N -5.435 114.532 119.950 0.029 0.000 2.664 30 F HA 0.684 5.424 4.527 0.055 -0.180 0.317 30 F C -1.438 174.350 175.800 -0.020 0.000 1.108 30 F CA -1.509 56.506 58.000 0.025 0.000 0.957 30 F CB 4.343 43.351 39.000 0.013 0.000 1.365 30 F HN -0.489 7.875 8.300 0.105 0.000 0.475 31 I N -1.915 118.756 120.570 0.168 0.000 2.608 31 I HA 0.594 4.937 4.170 0.039 -0.149 0.295 31 I C -1.435 174.706 176.117 0.041 0.000 1.049 31 I CA -1.059 60.267 61.300 0.042 0.000 1.063 31 I CB 3.678 41.633 38.000 -0.074 0.000 1.248 31 I HN -0.020 8.322 8.210 0.221 0.000 0.424 32 I N 3.794 124.383 120.570 0.032 0.000 2.785 32 I HA 0.705 5.084 4.170 0.010 -0.203 0.302 32 I C -1.703 174.496 176.117 0.137 0.000 1.069 32 I CA -1.965 59.355 61.300 0.032 0.000 1.045 32 I CB 4.897 42.889 38.000 -0.014 0.000 1.236 32 I HN 0.941 9.175 8.210 0.040 0.000 0.429 33 E N 3.106 123.382 120.200 0.127 0.000 2.158 33 E HA 0.440 5.101 4.350 0.239 -0.168 0.271 33 E C 0.845 177.460 176.600 0.025 0.000 0.911 33 E CA -1.968 54.527 56.400 0.157 0.000 0.767 33 E CB 2.834 32.635 29.700 0.169 0.000 1.120 33 E HN 0.391 8.772 8.360 0.035 0.000 0.405 34 Q N 8.722 128.528 119.800 0.010 0.000 2.362 34 Q HA -0.115 4.408 4.340 -0.015 -0.192 0.215 34 Q C -0.210 175.802 176.000 0.020 0.000 0.944 34 Q CA 0.086 55.887 55.803 -0.003 0.000 0.964 34 Q CB -1.354 27.378 28.738 -0.010 0.000 0.998 34 Q HN 0.649 8.922 8.270 0.006 0.000 0.488 35 D N 0.073 120.491 120.400 0.030 0.000 4.333 35 D HA -0.497 4.187 4.640 0.073 0.000 0.358 35 D C -0.575 175.772 176.300 0.079 0.000 0.472 35 D CA 3.017 57.065 54.000 0.080 0.000 1.185 35 D CB -0.613 40.290 40.800 0.172 0.000 0.581 35 D HN 0.077 8.300 8.370 0.008 0.151 0.288 36 Q N -2.758 117.094 119.800 0.087 0.000 2.103 36 Q HA 0.190 4.564 4.340 0.057 0.000 0.219 36 Q C 1.304 177.335 176.000 0.052 0.000 0.784 36 Q CA -0.314 55.528 55.803 0.065 0.000 1.014 36 Q CB 0.795 29.571 28.738 0.063 0.000 1.183 36 Q HN 0.031 8.368 8.270 0.111 0.000 0.469 37 A N 2.291 125.138 122.820 0.045 0.000 1.898 37 A HA -0.106 4.227 4.320 0.022 0.000 0.216 37 A C 1.437 179.034 177.584 0.022 0.000 1.181 37 A CA 2.641 54.692 52.037 0.023 0.000 0.620 37 A CB -0.249 18.754 19.000 0.006 0.000 0.819 37 A HN -0.104 8.076 8.150 0.050 0.000 0.442 38 S N -3.123 112.597 115.700 0.033 0.000 2.607 38 S HA -0.049 4.471 4.470 0.084 0.000 0.224 38 S C 0.777 175.445 174.600 0.114 0.000 0.969 38 S CA 1.709 59.954 58.200 0.076 0.000 0.927 38 S CB -0.048 63.189 63.200 0.062 0.000 0.772 38 S HN -0.300 8.026 8.310 0.027 0.000 0.533 39 K N 1.916 122.364 120.400 0.079 0.000 2.113 39 K HA -0.386 3.971 4.320 0.061 0.000 0.208 39 K C 1.597 178.246 176.600 0.081 0.000 1.047 39 K CA 3.467 59.796 56.287 0.069 0.000 0.928 39 K CB -0.131 32.401 32.500 0.053 0.000 0.716 39 K HN -0.692 7.403 8.250 0.063 0.193 0.446 40 D N -3.086 117.376 120.400 0.105 0.000 2.277 40 D HA -0.163 4.522 4.640 0.075 0.000 0.208 40 D C 1.122 177.511 176.300 0.149 0.000 0.962 40 D CA 2.257 56.324 54.000 0.112 0.000 0.865 40 D CB 0.265 41.136 40.800 0.118 0.000 0.939 40 D HN 0.110 8.543 8.370 0.104 0.000 0.510 41 F N -2.205 117.750 119.950 0.008 0.000 2.582 41 F HA -0.048 4.486 4.527 0.011 0.000 0.290 41 F C 0.509 176.310 175.800 0.001 0.000 1.115 41 F CA 1.105 59.109 58.000 0.007 0.000 1.445 41 F CB 2.112 41.115 39.000 0.004 0.000 1.126 41 F HN -0.630 7.678 8.300 0.286 0.163 0.574 42 N N 0.156 118.925 118.700 0.115 0.000 2.142 42 N HA -0.338 4.433 4.740 0.050 0.000 0.186 42 N C 1.704 177.205 175.510 -0.016 0.000 1.023 42 N CA 3.358 56.433 53.050 0.042 0.000 0.852 42 N CB 0.509 39.023 38.487 0.046 0.000 0.998 42 N HN 0.165 8.644 8.380 0.166 0.000 0.424 43 R N -1.913 118.580 120.500 -0.011 0.000 2.081 43 R HA -0.273 4.072 4.340 0.007 0.000 0.235 43 R C 2.289 178.583 176.300 -0.009 0.000 1.131 43 R CA 2.722 58.819 56.100 -0.004 0.000 0.960 43 R CB -1.028 29.277 30.300 0.009 0.000 0.856 43 R HN 0.132 8.406 8.270 0.007 0.000 0.436 44 S N -1.077 114.593 115.700 -0.050 0.000 2.353 44 S HA -0.326 4.178 4.470 0.056 0.000 0.222 44 S C 1.515 176.080 174.600 -0.058 0.000 1.035 44 S CA 3.237 61.417 58.200 -0.034 0.000 1.025 44 S CB -0.377 62.755 63.200 -0.113 0.000 0.902 44 S HN 0.137 8.392 8.310 -0.092 0.000 0.440 45 K N 0.926 121.256 120.400 -0.117 0.000 2.097 45 K HA -0.174 4.206 4.320 -0.166 -0.160 0.205 45 K C 2.525 179.096 176.600 -0.049 0.000 1.050 45 K CA 2.365 58.584 56.287 -0.112 0.000 0.938 45 K CB -0.515 31.922 32.500 -0.105 0.000 0.718 45 K HN -0.315 7.843 8.250 -0.153 0.000 0.442 46 A N 0.076 122.884 122.820 -0.020 0.000 1.933 46 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 46 A C 1.567 179.174 177.584 0.037 0.000 1.175 46 A CA 2.527 54.567 52.037 0.005 0.000 0.628 46 A CB -0.304 18.700 19.000 0.006 0.000 0.814 46 A HN -0.123 8.009 8.150 -0.029 0.000 0.444 47 L N -3.372 117.892 121.223 0.068 0.000 1.988 47 L HA -0.251 4.147 4.340 0.097 0.000 0.207 47 L C 1.440 178.441 176.870 0.218 0.000 1.071 47 L CA 2.717 57.636 54.840 0.131 0.000 0.744 47 L CB 0.566 42.724 42.059 0.166 0.000 0.893 47 L HN -0.091 8.173 8.230 0.055 0.000 0.433 48 F N -7.211 112.727 119.950 -0.019 0.000 2.596 48 F HA 0.062 4.584 4.527 -0.009 0.000 0.397 48 F C 0.087 175.879 175.800 -0.014 0.000 0.823 48 F CA 1.171 59.162 58.000 -0.014 0.000 0.955 48 F CB 0.731 39.722 39.000 -0.014 0.000 1.061 48 F HN 0.035 8.432 8.300 0.161 0.000 0.604 49 S N 2.689 117.894 115.700 -0.826 0.000 2.469 49 S HA -0.332 3.323 4.470 -1.358 0.000 0.238 49 S C 1.779 176.138 174.600 -0.403 0.000 0.998 49 S CA 3.287 60.982 58.200 -0.842 0.000 0.957 49 S CB -0.222 62.677 63.200 -0.501 0.000 0.764 49 S HN 0.238 8.190 8.310 -0.447 0.089 0.514 50 Q N 1.286 120.941 119.800 -0.241 0.000 2.248 50 Q HA -0.273 4.012 4.340 -0.091 0.000 0.208 50 Q C 1.436 177.377 176.000 -0.098 0.000 0.984 50 Q CA 2.303 58.033 55.803 -0.122 0.000 0.875 50 Q CB -0.887 27.807 28.738 -0.073 0.000 0.910 50 Q HN -0.553 7.535 8.270 -0.224 0.048 0.433 51 S N -1.324 114.297 115.700 -0.132 0.000 2.489 51 S HA -0.123 4.325 4.470 -0.037 0.000 0.228 51 S C 0.524 175.088 174.600 -0.059 0.000 0.995 51 S CA 0.235 58.394 58.200 -0.070 0.000 0.934 51 S CB 0.222 63.398 63.200 -0.039 0.000 0.771 51 S HN -0.616 7.533 8.310 -0.206 0.037 0.522 52 A N 1.436 124.196 122.820 -0.100 0.000 2.275 52 A HA 0.095 4.391 4.320 -0.039 0.000 0.282 52 A C -0.005 177.587 177.584 0.014 0.000 1.275 52 A CA 0.013 52.014 52.037 -0.060 0.000 0.842 52 A CB 1.076 20.001 19.000 -0.125 0.000 1.280 52 A HN -0.450 7.552 8.150 -0.176 0.042 0.508 53 I N -3.117 117.461 120.570 0.013 0.000 4.456 53 I HA 0.038 4.306 4.170 0.164 0.000 0.329 53 I C -0.752 175.319 176.117 -0.077 0.000 1.313 53 I CA -0.326 61.005 61.300 0.053 0.000 1.205 53 I CB 0.661 38.681 38.000 0.032 0.000 1.179 53 I HN 0.056 8.253 8.210 -0.022 0.000 0.419 54 S N 2.248 117.862 115.700 -0.144 0.000 2.552 54 S HA -0.100 4.222 4.470 -0.247 0.000 0.289 54 S C 0.724 174.995 174.600 -0.550 0.000 1.304 54 S CA 0.341 58.386 58.200 -0.258 0.000 1.063 54 S CB 0.575 63.682 63.200 -0.155 0.000 0.848 54 S HN -0.404 7.852 8.310 -0.089 0.000 0.499 55 Q N 3.059 122.433 119.800 -0.710 0.000 2.515 55 Q HA -0.254 2.469 4.340 -2.694 0.000 0.215 55 Q C -0.370 175.342 176.000 -0.480 0.000 0.983 55 Q CA 2.295 57.441 55.803 -1.096 0.000 0.905 55 Q CB 0.006 28.433 28.738 -0.519 0.000 0.961 55 Q HN 0.603 8.591 8.270 -0.471 0.000 0.503 56 K N -5.298 114.971 120.400 -0.218 0.000 2.412 56 K HA 0.138 4.532 4.320 0.123 0.000 0.202 56 K C 0.001 176.573 176.600 -0.047 0.000 1.102 56 K CA 0.105 56.381 56.287 -0.018 0.000 1.027 56 K CB 0.422 32.908 32.500 -0.024 0.000 0.931 56 K HN -0.375 7.631 8.250 -0.267 0.084 0.557 57 E N -1.255 118.909 120.200 -0.060 0.000 2.162 57 E HA 0.042 4.298 4.350 -0.157 0.000 0.193 57 E C 1.380 178.008 176.600 0.047 0.000 0.953 57 E CA 0.879 57.228 56.400 -0.085 0.000 0.849 57 E CB 0.979 30.591 29.700 -0.147 0.000 0.810 57 E HN -0.376 7.803 8.360 -0.119 0.109 0.470 58 Y N -0.927 119.317 120.300 -0.092 0.000 2.680 58 Y HA -0.134 4.364 4.550 -0.087 0.000 0.303 58 Y C 0.968 176.848 175.900 -0.033 0.000 1.166 58 Y CA -1.974 56.087 58.100 -0.065 0.000 1.344 58 Y CB -1.820 36.616 38.460 -0.039 0.000 1.002 58 Y HN -0.086 8.321 8.280 0.211 0.000 0.537 59 D N 1.160 121.647 120.400 0.146 0.000 2.311 59 D HA -0.363 4.190 4.640 -0.145 0.000 0.212 59 D C 1.324 177.592 176.300 -0.054 0.000 0.972 59 D CA 3.293 57.305 54.000 0.020 0.000 0.887 59 D CB -0.808 40.128 40.800 0.227 0.000 0.915 59 D HN 0.252 8.655 8.370 0.243 0.112 0.497 60 S N -0.447 115.222 115.700 -0.052 0.000 2.419 60 S HA -0.297 4.310 4.470 -0.039 -0.160 0.235 60 S C 1.764 176.315 174.600 -0.081 0.000 1.019 60 S CA 2.904 61.071 58.200 -0.055 0.000 0.982 60 S CB -0.176 62.997 63.200 -0.044 0.000 0.789 60 S HN 0.040 8.292 8.310 -0.038 0.035 0.490 61 S N 0.495 116.110 115.700 -0.142 0.000 2.489 61 S HA -0.105 4.304 4.470 -0.103 0.000 0.228 61 S C 0.252 174.736 174.600 -0.193 0.000 0.995 61 S CA 2.885 60.985 58.200 -0.166 0.000 0.934 61 S CB -0.097 62.978 63.200 -0.207 0.000 0.771 61 S HN -0.022 8.164 8.310 -0.171 0.022 0.522 62 L N -1.683 119.405 121.223 -0.225 0.000 2.425 62 L HA 0.168 4.407 4.340 -0.169 0.000 0.215 62 L C 0.427 177.250 176.870 -0.078 0.000 1.065 62 L CA 0.527 55.258 54.840 -0.180 0.000 0.842 62 L CB 0.902 42.818 42.059 -0.238 0.000 1.033 62 L HN -0.447 7.462 8.230 -0.233 0.181 0.474 63 A N -6.272 116.519 122.820 -0.049 0.000 2.704 63 A HA 0.466 4.786 4.320 0.001 0.000 0.260 63 A C -1.692 175.887 177.584 -0.008 0.000 1.144 63 A CA -0.607 51.422 52.037 -0.012 0.000 0.985 63 A CB 2.381 21.379 19.000 -0.004 0.000 1.256 63 A HN 0.180 8.293 8.150 -0.062 0.000 0.598 64 T N -0.224 114.323 114.554 -0.012 0.000 13.670 64 T HA -0.538 3.937 4.350 -0.015 -0.135 0.415 64 T C -0.230 174.421 174.700 -0.082 0.000 1.443 64 T CA 2.683 64.776 62.100 -0.011 0.000 2.307 64 T CB -1.171 67.747 68.868 0.083 0.000 2.689 64 T HN -0.571 7.653 8.240 -0.027 0.000 0.291 65 L N 1.341 122.458 121.223 -0.176 0.000 2.650 65 L HA -0.159 4.086 4.340 -0.158 0.000 0.239 65 L C -0.873 175.681 176.870 -0.527 0.000 1.412 65 L CA -0.058 54.606 54.840 -0.292 0.000 1.219 65 L CB -1.991 39.936 42.059 -0.220 0.000 1.534 65 L HN 0.314 8.475 8.230 -0.114 0.000 0.430 66 D N -4.983 115.242 120.400 -0.290 0.000 2.716 66 D HA -0.384 4.209 4.640 -0.078 0.000 0.239 66 D C -1.383 174.805 176.300 -0.187 0.000 1.125 66 D CA 1.449 55.342 54.000 -0.177 0.000 0.681 66 D CB -1.914 38.831 40.800 -0.092 0.000 1.070 66 D HN 0.050 8.222 8.370 -0.164 0.099 0.432 67 H N -1.449 117.623 119.070 0.004 0.000 2.525 67 H HA 0.866 5.618 4.556 -0.006 -0.200 0.340 67 H C -0.244 175.078 175.328 -0.010 0.000 1.168 67 H CA -0.829 55.217 56.048 -0.003 0.000 1.247 67 H CB 3.299 33.060 29.762 -0.001 0.000 1.568 67 H HN 0.093 8.310 8.280 -0.106 0.000 0.536 68 T N 1.211 115.847 114.554 0.136 0.000 2.933 68 T HA 0.368 4.749 4.350 0.052 0.000 0.305 68 T C -1.720 173.008 174.700 0.046 0.000 1.092 68 T CA -0.560 61.576 62.100 0.061 0.000 1.008 68 T CB 2.886 71.769 68.868 0.026 0.000 1.102 68 T HN 0.527 8.757 8.240 0.154 0.103 0.469 69 E N 3.312 123.531 120.200 0.031 0.000 2.222 69 E HA 0.577 5.102 4.350 0.042 -0.150 0.272 69 E C -0.652 175.970 176.600 0.037 0.000 0.982 69 E CA -1.177 55.242 56.400 0.031 0.000 0.842 69 E CB 2.095 31.802 29.700 0.012 0.000 1.144 69 E HN 0.127 8.501 8.360 0.024 0.000 0.397 70 I N 2.042 122.655 120.570 0.072 0.000 2.545 70 I HA 0.226 4.418 4.170 0.038 0.000 0.292 70 I C -1.877 174.280 176.117 0.066 0.000 1.040 70 I CA -1.209 60.143 61.300 0.087 0.000 1.068 70 I CB 3.589 41.690 38.000 0.168 0.000 1.251 70 I HN 0.838 9.105 8.210 0.096 0.000 0.424 71 K N 4.909 125.315 120.400 0.010 0.000 2.482 71 K HA 0.589 4.995 4.320 -0.055 -0.119 0.257 71 K C -1.651 174.895 176.600 -0.089 0.000 0.969 71 K CA -2.427 53.834 56.287 -0.044 0.000 0.842 71 K CB 3.723 36.194 32.500 -0.048 0.000 1.359 71 K HN -0.087 8.163 8.250 0.000 0.000 0.441 72 A N 1.200 123.936 122.820 -0.141 0.000 2.429 72 A HA 0.144 4.312 4.320 -0.253 0.000 0.242 72 A C 0.379 177.824 177.584 -0.231 0.000 1.088 72 A CA -0.783 51.120 52.037 -0.224 0.000 0.784 72 A CB -1.060 17.797 19.000 -0.238 0.000 1.038 72 A HN 0.590 8.662 8.150 -0.130 0.000 0.501 73 P HA 0.002 4.340 4.420 -0.137 0.000 0.217 73 P C -1.542 175.682 177.300 -0.127 0.000 1.153 73 P CA 1.084 64.017 63.100 -0.278 0.000 0.843 73 P CB 0.538 32.014 31.700 -0.373 0.000 0.794 74 F N -5.479 114.482 119.950 0.019 0.000 2.741 74 F HA 0.176 4.734 4.527 0.053 0.000 0.313 74 F C -1.929 173.899 175.800 0.046 0.000 1.153 74 F CA -3.403 54.638 58.000 0.068 0.000 0.931 74 F CB 0.801 39.904 39.000 0.171 0.000 1.335 74 F HN -1.069 6.681 8.300 -0.917 0.000 0.460 75 D N 2.620 123.238 120.400 0.364 0.000 2.455 75 D HA -0.112 4.829 4.640 0.110 -0.235 0.241 75 D C -0.073 176.413 176.300 0.309 0.000 1.138 75 D CA 1.787 55.919 54.000 0.219 0.000 0.877 75 D CB 0.936 41.810 40.800 0.124 0.000 1.187 75 D HN 0.133 8.740 8.370 0.394 0.000 0.451 76 G N 4.188 113.093 108.800 0.176 0.000 2.356 76 G HA2 0.181 4.255 3.960 0.190 0.000 0.281 76 G HA3 0.181 4.393 3.960 0.281 -0.084 0.281 76 G C -2.139 172.825 174.900 0.107 0.000 1.246 76 G CA 0.181 45.395 45.100 0.190 0.000 0.889 76 G HN 0.121 8.465 8.290 0.091 0.000 0.486 77 T N 1.612 116.234 114.554 0.113 0.000 2.944 77 T HA 0.684 5.209 4.350 0.071 -0.132 0.284 77 T C -1.866 172.879 174.700 0.074 0.000 1.010 77 T CA -0.038 62.113 62.100 0.084 0.000 1.025 77 T CB 2.686 71.602 68.868 0.081 0.000 1.079 77 T HN 0.607 8.821 8.240 0.148 0.116 0.516 78 I N 1.053 121.671 120.570 0.080 0.000 2.619 78 I HA 0.571 4.910 4.170 0.037 -0.147 0.292 78 I C -1.532 174.668 176.117 0.137 0.000 1.100 78 I CA -2.376 58.971 61.300 0.078 0.000 1.043 78 I CB 4.033 42.063 38.000 0.050 0.000 1.239 78 I HN 0.177 8.442 8.210 0.092 0.000 0.420 79 G N 4.715 113.588 108.800 0.122 0.000 2.535 79 G HA2 0.132 4.155 3.960 0.105 0.000 0.282 79 G HA3 0.132 4.151 3.960 0.099 0.000 0.282 79 G C -1.697 173.315 174.900 0.187 0.000 1.350 79 G CA -1.456 43.720 45.100 0.126 0.000 1.039 79 G HN 0.583 8.918 8.290 0.076 0.000 0.509 80 D N -2.373 118.109 120.400 0.136 0.000 2.487 80 D HA -0.275 4.443 4.640 0.129 0.000 0.243 80 D C -0.216 176.207 176.300 0.205 0.000 1.154 80 D CA 0.452 54.535 54.000 0.138 0.000 0.876 80 D CB 0.251 41.102 40.800 0.084 0.000 1.161 80 D HN 0.014 8.444 8.370 0.100 0.000 0.478 81 A N 1.911 124.900 122.820 0.280 0.000 2.540 81 A HA -0.198 4.455 4.320 0.556 0.000 0.239 81 A C 0.026 177.736 177.584 0.210 0.000 1.061 81 A CA 0.709 52.977 52.037 0.386 0.000 0.758 81 A CB 0.553 19.767 19.000 0.356 0.000 0.991 81 A HN 0.331 8.603 8.150 0.204 0.000 0.502 82 L N 2.494 123.825 121.223 0.181 0.000 2.585 82 L HA 0.006 4.393 4.340 0.078 0.000 0.226 82 L C -0.054 176.858 176.870 0.070 0.000 1.113 82 L CA 0.425 55.318 54.840 0.089 0.000 0.876 82 L CB 0.264 42.348 42.059 0.042 0.000 1.072 82 L HN 0.491 8.748 8.230 0.224 0.108 0.468 83 V N -8.462 111.519 119.914 0.112 0.000 3.114 83 V HA 0.424 4.697 4.120 0.047 -0.125 0.308 83 V C -2.297 173.878 176.094 0.135 0.000 1.168 83 V CA -2.297 60.050 62.300 0.079 0.000 1.015 83 V CB 3.761 35.573 31.823 -0.017 0.000 1.050 83 V HN -0.749 7.505 8.190 0.203 0.057 0.433 84 N N 0.669 119.422 118.700 0.088 0.000 2.774 84 N HA 0.279 5.084 4.740 0.109 0.000 0.264 84 N C -1.617 173.929 175.510 0.061 0.000 1.415 84 N CA -1.034 52.065 53.050 0.081 0.000 0.815 84 N CB 4.066 42.583 38.487 0.050 0.000 1.514 84 N HN 0.267 8.996 8.380 0.055 -0.316 0.523 85 I N 0.160 120.760 120.570 0.050 0.000 2.691 85 I HA -0.448 3.796 4.170 0.037 -0.052 0.288 85 I C 1.167 177.300 176.117 0.027 0.000 1.143 85 I CA 1.600 62.921 61.300 0.035 0.000 1.364 85 I CB -2.089 35.925 38.000 0.024 0.000 1.435 85 I HN 0.395 8.633 8.210 0.047 0.000 0.551 86 G N 7.361 116.173 108.800 0.019 0.000 2.255 86 G HA2 -0.298 3.679 3.960 0.028 0.000 0.196 86 G HA3 -0.298 3.684 3.960 0.037 0.000 0.196 86 G C -0.701 174.220 174.900 0.034 0.000 0.998 86 G CA -0.541 44.576 45.100 0.028 0.000 0.656 86 G HN -0.040 8.254 8.290 0.006 0.000 0.490 87 D N 3.327 123.739 120.400 0.020 0.000 2.417 87 D HA -0.137 4.538 4.640 0.059 0.000 0.250 87 D C -0.846 175.439 176.300 -0.026 0.000 1.166 87 D CA 1.325 55.339 54.000 0.023 0.000 0.881 87 D CB 0.707 41.514 40.800 0.012 0.000 1.164 87 D HN 0.002 8.272 8.370 0.016 0.110 0.467 88 Y N 5.892 126.190 120.300 -0.004 0.000 2.637 88 Y HA -0.190 4.476 4.550 -0.004 -0.119 0.350 88 Y C -1.133 174.752 175.900 -0.024 0.000 1.069 88 Y CA 1.016 59.111 58.100 -0.009 0.000 1.397 88 Y CB 0.030 38.487 38.460 -0.005 0.000 1.163 88 Y HN 0.173 8.561 8.280 0.180 0.000 0.527 89 V N 0.777 120.470 119.914 -0.369 0.000 2.732 89 V HA 0.484 4.563 4.120 -0.068 0.000 0.310 89 V C -1.887 174.113 176.094 -0.157 0.000 1.053 89 V CA -3.631 58.556 62.300 -0.189 0.000 0.957 89 V CB 3.284 34.986 31.823 -0.202 0.000 1.018 89 V HN -0.445 7.395 8.190 -0.583 0.000 0.452 90 S N 2.248 117.917 115.700 -0.052 0.000 2.549 90 S HA 0.271 4.729 4.470 -0.019 0.000 0.280 90 S C -0.004 174.575 174.600 -0.036 0.000 1.109 90 S CA -2.568 55.628 58.200 -0.008 0.000 0.905 90 S CB 2.593 65.840 63.200 0.078 0.000 1.081 90 S HN -0.052 8.231 8.310 -0.045 0.000 0.477 91 A N 3.283 126.086 122.820 -0.030 0.000 2.032 91 A HA -0.015 4.413 4.320 -0.059 -0.144 0.221 91 A C 0.260 177.820 177.584 -0.040 0.000 1.165 91 A CA 2.257 54.270 52.037 -0.040 0.000 0.645 91 A CB 0.074 19.057 19.000 -0.029 0.000 0.807 91 A HN 0.433 8.574 8.150 -0.014 0.000 0.453 92 S N -8.939 106.743 115.700 -0.029 0.000 2.817 92 S HA 0.132 4.578 4.470 -0.040 0.000 0.262 92 S C 0.619 175.204 174.600 -0.024 0.000 1.051 92 S CA -0.389 57.794 58.200 -0.029 0.000 1.185 92 S CB 1.621 64.809 63.200 -0.019 0.000 1.152 92 S HN -0.224 8.049 8.310 -0.019 0.027 0.653 93 T N 4.309 118.852 114.554 -0.019 0.000 3.044 93 T HA 0.093 4.441 4.350 -0.005 0.000 0.250 93 T C 0.703 175.398 174.700 -0.008 0.000 1.081 93 T CA 3.289 65.385 62.100 -0.005 0.000 1.040 93 T CB 0.579 69.455 68.868 0.014 0.000 0.962 93 T HN -0.148 7.963 8.240 -0.020 0.117 0.506 94 T N 0.101 114.637 114.554 -0.029 0.000 2.980 94 T HA 0.050 4.393 4.350 -0.012 0.000 0.252 94 T C -1.135 173.531 174.700 -0.056 0.000 0.962 94 T CA 0.430 62.510 62.100 -0.033 0.000 0.932 94 T CB 1.770 70.616 68.868 -0.036 0.000 1.188 94 T HN -0.645 7.568 8.240 -0.046 0.000 0.500 95 E N -1.845 118.305 120.200 -0.083 0.000 7.490 95 E HA -0.441 3.843 4.350 -0.110 0.000 0.427 95 E C -1.039 175.483 176.600 -0.130 0.000 0.456 95 E CA 0.731 57.074 56.400 -0.094 0.000 0.812 95 E CB -1.791 27.880 29.700 -0.049 0.000 0.952 95 E HN -0.119 8.188 8.360 -0.089 0.000 0.270 96 L N 0.385 121.482 121.223 -0.210 0.000 2.253 96 L HA 0.105 4.240 4.340 -0.343 0.000 0.205 96 L C -0.452 176.382 176.870 -0.060 0.000 1.078 96 L CA 1.241 55.875 54.840 -0.344 0.000 0.805 96 L CB 1.328 42.861 42.059 -0.877 0.000 0.963 96 L HN 0.158 8.265 8.230 -0.205 0.000 0.459 97 V N -5.494 114.411 119.914 -0.016 0.000 3.312 97 V HA 0.064 4.238 4.120 0.091 0.000 0.281 97 V C -2.990 173.096 176.094 -0.012 0.000 1.716 97 V CA -1.642 60.689 62.300 0.052 0.000 1.040 97 V CB 3.299 35.178 31.823 0.093 0.000 1.214 97 V HN -0.922 7.220 8.190 -0.080 0.000 0.479 98 R N 1.058 121.560 120.500 0.002 0.000 2.532 98 R HA 0.490 4.933 4.340 -0.023 -0.116 0.295 98 R C -1.787 174.496 176.300 -0.029 0.000 0.968 98 R CA -1.539 54.557 56.100 -0.007 0.000 0.916 98 R CB 1.875 32.191 30.300 0.026 0.000 1.124 98 R HN 0.242 8.535 8.270 0.038 0.000 0.463 99 V N 3.908 123.795 119.914 -0.045 0.000 2.459 99 V HA 0.525 4.740 4.120 -0.047 -0.124 0.295 99 V C -1.127 175.029 176.094 0.104 0.000 1.029 99 V CA -0.807 61.457 62.300 -0.061 0.000 0.874 99 V CB 2.455 34.112 31.823 -0.277 0.000 0.985 99 V HN 0.334 8.389 8.190 -0.030 0.117 0.438 100 T N 8.076 122.735 114.554 0.174 0.000 3.050 100 T HA 0.259 4.783 4.350 0.290 0.000 0.310 100 T C -2.043 172.810 174.700 0.255 0.000 0.978 100 T CA -1.709 60.526 62.100 0.225 0.000 1.013 100 T CB 1.432 70.375 68.868 0.124 0.000 1.000 100 T HN 0.940 9.148 8.240 0.119 0.103 0.447 101 N N 8.512 127.391 118.700 0.298 0.000 2.458 101 N HA -0.114 4.962 4.740 0.319 -0.144 0.258 101 N C 0.743 176.334 175.510 0.135 0.000 1.219 101 N CA 0.620 53.794 53.050 0.207 0.000 0.902 101 N CB 0.386 38.837 38.487 -0.060 0.000 1.076 101 N HN 0.364 8.921 8.380 0.296 0.000 0.455 102 L N 5.372 126.711 121.223 0.193 0.000 1.976 102 L HA -0.218 4.199 4.340 0.129 0.000 0.209 102 L C 0.620 177.560 176.870 0.116 0.000 1.071 102 L CA 2.414 57.367 54.840 0.189 0.000 0.746 102 L CB 0.281 42.509 42.059 0.283 0.000 0.890 102 L HN 0.430 8.814 8.230 0.256 0.000 0.432 103 N N -6.783 111.956 118.700 0.064 0.000 2.284 103 N HA 0.362 5.003 4.740 -0.166 0.000 0.289 103 N C -2.049 173.219 175.510 -0.403 0.000 1.179 103 N CA -1.913 50.981 53.050 -0.260 0.000 0.774 103 N CB 1.528 39.740 38.487 -0.458 0.000 1.548 103 N HN -0.784 7.919 8.380 0.291 -0.149 0.473 104 P HA 0.200 4.423 4.420 -0.328 0.000 0.245 104 P C 0.723 177.754 177.300 -0.448 0.000 1.206 104 P CA 1.217 64.106 63.100 -0.351 0.000 0.781 104 P CB 0.145 31.687 31.700 -0.263 0.000 0.994 105 I N -6.962 113.250 120.570 -0.597 0.000 2.614 105 I HA -0.228 3.666 4.170 -0.582 -0.073 0.258 105 I C 0.482 176.093 176.117 -0.842 0.000 1.189 105 I CA 2.532 63.421 61.300 -0.686 0.000 1.462 105 I CB -0.971 36.666 38.000 -0.604 0.000 1.092 105 I HN -0.303 7.448 8.210 -0.642 0.074 0.442 106 Y N -2.128 117.931 120.300 -0.402 0.000 2.619 106 Y HA 0.008 4.404 4.550 -0.257 0.000 0.308 106 Y C -0.649 175.116 175.900 -0.225 0.000 1.192 106 Y CA -0.521 57.425 58.100 -0.255 0.000 1.319 106 Y CB -2.070 36.351 38.460 -0.065 0.000 1.030 106 Y HN -0.695 7.049 8.280 -0.835 0.035 0.517 107 A N -3.373 119.225 122.820 -0.369 0.000 2.167 107 A HA 0.250 4.263 4.320 -0.513 0.000 0.184 107 A C -1.341 175.948 177.584 -0.492 0.000 1.675 107 A CA 0.493 52.177 52.037 -0.588 0.000 1.215 107 A CB 2.203 20.681 19.000 -0.869 0.000 1.427 107 A HN -0.754 7.005 8.150 -0.495 0.094 0.457 108 D N -3.084 117.052 120.400 -0.440 0.000 2.881 108 D HA 0.171 4.641 4.640 -0.282 0.000 0.325 108 D C 0.700 176.861 176.300 -0.231 0.000 1.621 108 D CA -0.362 53.473 54.000 -0.275 0.000 0.785 108 D CB 1.394 42.098 40.800 -0.159 0.000 1.233 108 D HN -0.619 7.455 8.370 -0.493 0.000 0.447 109 G N -0.571 107.973 108.800 -0.427 0.000 2.421 109 G HA2 -0.170 3.627 3.960 -0.271 0.000 0.216 109 G HA3 -0.170 3.586 3.960 -0.470 -0.078 0.216 109 G C 0.131 175.014 174.900 -0.027 0.000 1.171 109 G CA 1.408 46.330 45.100 -0.297 0.000 0.775 109 G HN -0.342 7.403 8.290 -0.909 0.000 0.543 110 S N -3.175 112.597 115.700 0.121 0.000 2.323 110 S HA -0.017 4.525 4.470 0.121 0.000 0.233 110 S C -0.204 174.471 174.600 0.125 0.000 0.898 110 S CA 0.799 59.058 58.200 0.099 0.000 1.321 110 S CB 0.411 63.671 63.200 0.100 0.000 0.921 110 S HN -0.415 8.177 8.310 0.470 0.000 0.398 111 H N -0.908 118.146 119.070 -0.027 0.000 3.540 111 H HA 0.345 5.000 4.556 0.165 0.000 0.259 111 H C 0.354 175.495 175.328 -0.312 0.000 1.197 111 H CA -0.095 55.895 56.048 -0.096 0.000 1.136 111 H CB -0.082 29.610 29.762 -0.118 0.000 1.605 111 H HN -0.285 7.542 8.280 -0.754 0.000 0.657 112 H N 1.880 120.646 119.070 -0.507 0.000 2.567 112 H HA -0.093 4.445 4.556 -0.030 0.000 0.276 112 H C 1.438 176.597 175.328 -0.281 0.000 1.016 112 H CA 2.435 58.299 56.048 -0.306 0.000 1.186 112 H CB -0.878 28.695 29.762 -0.316 0.000 1.351 112 H HN 0.239 8.191 8.280 -0.547 0.000 0.605 113 H N -2.895 116.204 119.070 0.047 0.000 2.543 113 H HA -0.110 4.436 4.556 -0.017 0.000 0.286 113 H C 0.610 175.749 175.328 -0.314 0.000 1.037 113 H CA 2.215 58.185 56.048 -0.131 0.000 1.250 113 H CB -1.001 28.614 29.762 -0.245 0.000 1.373 113 H HN 0.260 7.807 8.280 -1.061 0.096 0.580 114 H N -3.288 115.893 119.070 0.186 0.000 2.581 114 H HA 0.232 4.875 4.556 0.145 0.000 0.275 114 H C -0.618 174.833 175.328 0.206 0.000 1.126 114 H CA 0.292 56.439 56.048 0.164 0.000 1.097 114 H CB 0.358 30.198 29.762 0.130 0.000 1.626 114 H HN -0.596 7.670 8.280 0.076 0.059 0.565 115 H N -1.385 117.786 119.070 0.169 0.000 3.535 115 H HA 0.206 4.854 4.556 0.154 0.000 0.260 115 H C -1.397 174.054 175.328 0.205 0.000 1.173 115 H CA 0.323 56.477 56.048 0.177 0.000 1.168 115 H CB 2.813 32.694 29.762 0.199 0.000 1.568 115 H HN -0.132 8.132 8.280 0.282 0.186 0.602 116 H N 0.000 119.107 119.070 0.061 0.000 2.539 116 H HA 0.000 4.537 4.556 -0.032 0.000 0.296 116 H CA 0.000 56.060 56.048 0.021 0.000 1.023 116 H CB 0.000 29.797 29.762 0.059 0.000 1.292 116 H HN 0.000 8.427 8.280 0.245 0.000 0.496