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 2hh8_1_A DATA FIRST_RESID 7 DATA SEQUENCE DQVVIFKQIF DKVRNDLNYQ WFYSELKRHN VSHYIYYLAT ENVHIVLKND DATA SEQUENCE NTVLLKGLKN IVSVKFSKDR HLIETTSNKL KSREITFQEY RRNLAKAGVF DATA SEQUENCE RWVTNIHEQK RYYYTFDNSL LFTESIQ 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 7 D HA 0.000 4.648 4.640 0.013 0.000 0.175 7 D C 0.000 176.321 176.300 0.036 0.000 2.045 7 D CA 0.000 54.011 54.000 0.018 0.000 0.868 7 D CB 0.000 40.808 40.800 0.014 0.000 0.688 8 Q N 4.030 123.857 119.800 0.045 0.000 2.224 8 Q HA -0.173 4.212 4.340 0.075 0.000 0.203 8 Q C 1.425 177.540 176.000 0.192 0.000 0.970 8 Q CA 2.555 58.419 55.803 0.102 0.000 0.865 8 Q CB 0.227 29.026 28.738 0.101 0.000 0.922 8 Q HN 0.513 8.800 8.270 0.027 0.000 0.445 9 V N -0.474 119.495 119.914 0.091 0.000 2.407 9 V HA -0.475 3.685 4.120 0.067 0.000 0.248 9 V C 1.326 177.493 176.094 0.121 0.000 1.055 9 V CA 3.595 65.939 62.300 0.075 0.000 1.049 9 V CB -0.104 31.717 31.823 -0.004 0.000 0.662 9 V HN -0.597 7.856 8.190 0.042 -0.238 0.455 10 V N -0.355 119.612 119.914 0.087 0.000 2.295 10 V HA -0.514 3.651 4.120 0.074 0.000 0.246 10 V C 1.830 177.982 176.094 0.096 0.000 1.049 10 V CA 4.023 66.370 62.300 0.078 0.000 1.024 10 V CB -0.295 31.558 31.823 0.050 0.000 0.648 10 V HN -0.738 7.373 8.190 0.067 0.119 0.447 11 I N -0.024 120.593 120.570 0.077 0.000 2.127 11 I HA -0.529 3.655 4.170 0.024 0.000 0.241 11 I C 1.782 177.893 176.117 -0.010 0.000 1.075 11 I CA 3.669 64.969 61.300 0.000 0.000 1.334 11 I CB -0.313 37.611 38.000 -0.128 0.000 1.040 11 I HN -0.881 7.376 8.210 0.079 0.000 0.405 12 F N -1.565 118.381 119.950 -0.007 0.000 2.102 12 F HA -0.550 3.984 4.527 0.011 0.000 0.298 12 F C 2.098 178.031 175.800 0.222 0.000 1.105 12 F CA 4.558 62.595 58.000 0.063 0.000 1.239 12 F CB -0.411 38.614 39.000 0.042 0.000 0.991 12 F HN -0.593 7.914 8.300 0.344 0.000 0.474 13 K N -0.962 119.638 120.400 0.333 0.000 2.057 13 K HA -0.468 4.033 4.320 0.300 0.000 0.207 13 K C 2.197 178.953 176.600 0.259 0.000 1.049 13 K CA 3.626 60.071 56.287 0.263 0.000 0.931 13 K CB -0.274 32.305 32.500 0.131 0.000 0.714 13 K HN 0.034 8.453 8.250 0.281 0.000 0.440 14 Q N -1.818 118.092 119.800 0.184 0.000 2.135 14 Q HA -0.294 4.129 4.340 0.138 0.000 0.204 14 Q C 2.877 178.987 176.000 0.183 0.000 0.981 14 Q CA 3.064 58.961 55.803 0.156 0.000 0.856 14 Q CB -0.043 28.771 28.738 0.127 0.000 0.902 14 Q HN -0.121 8.246 8.270 0.162 0.000 0.425 15 I N -0.027 120.642 120.570 0.165 0.000 2.179 15 I HA -0.533 3.826 4.170 0.315 0.000 0.242 15 I C 1.814 177.935 176.117 0.007 0.000 1.088 15 I CA 3.928 65.281 61.300 0.088 0.000 1.357 15 I CB -0.256 37.599 38.000 -0.242 0.000 1.051 15 I HN -0.526 7.757 8.210 0.140 0.010 0.409 16 F N -0.912 119.100 119.950 0.104 0.000 2.146 16 F HA -0.438 4.070 4.527 -0.031 0.000 0.298 16 F C 2.069 177.894 175.800 0.042 0.000 1.096 16 F CA 4.438 62.477 58.000 0.066 0.000 1.275 16 F CB -0.512 38.578 39.000 0.149 0.000 1.008 16 F HN -0.664 7.785 8.300 0.372 0.075 0.480 17 D N -0.970 119.578 120.400 0.246 0.000 2.133 17 D HA -0.386 4.355 4.640 0.168 0.000 0.195 17 D C 2.114 178.466 176.300 0.087 0.000 0.997 17 D CA 3.905 57.998 54.000 0.155 0.000 0.840 17 D CB -0.341 40.535 40.800 0.126 0.000 0.947 17 D HN 0.341 8.769 8.370 0.280 0.110 0.452 18 K N -0.572 119.865 120.400 0.062 0.000 2.021 18 K HA -0.172 4.153 4.320 0.008 0.000 0.205 18 K C 2.220 178.779 176.600 -0.069 0.000 1.047 18 K CA 2.666 58.959 56.287 0.010 0.000 0.943 18 K CB 0.346 32.866 32.500 0.034 0.000 0.725 18 K HN -0.505 7.793 8.250 0.095 0.009 0.439 19 V N 0.071 119.884 119.914 -0.168 0.000 2.594 19 V HA -0.410 3.489 4.120 -0.368 0.000 0.253 19 V C 1.981 177.841 176.094 -0.391 0.000 1.069 19 V CA 3.118 65.160 62.300 -0.431 0.000 1.082 19 V CB -0.034 31.240 31.823 -0.916 0.000 0.680 19 V HN -0.064 8.052 8.190 -0.124 0.000 0.469 20 R N -1.308 119.112 120.500 -0.133 0.000 2.127 20 R HA -0.401 4.195 4.340 0.427 0.000 0.238 20 R C 1.591 177.958 176.300 0.113 0.000 1.134 20 R CA 3.731 59.931 56.100 0.167 0.000 0.975 20 R CB -0.389 30.065 30.300 0.257 0.000 0.865 20 R HN -0.318 7.877 8.270 -0.074 0.031 0.447 21 N N -4.945 113.765 118.700 0.018 0.000 2.382 21 N HA 0.022 4.788 4.740 0.042 0.000 0.200 21 N C 0.413 175.900 175.510 -0.038 0.000 1.122 21 N CA 0.845 53.902 53.050 0.013 0.000 0.870 21 N CB 1.301 39.800 38.487 0.020 0.000 1.176 21 N HN -0.466 7.876 8.380 -0.017 0.028 0.474 22 D N -0.499 119.848 120.400 -0.088 0.000 2.137 22 D HA -0.100 4.493 4.640 -0.078 0.000 0.202 22 D C 0.887 177.085 176.300 -0.171 0.000 0.970 22 D CA 1.916 55.849 54.000 -0.112 0.000 0.837 22 D CB 1.407 42.138 40.800 -0.116 0.000 0.981 22 D HN -0.023 8.189 8.370 -0.097 0.100 0.475 23 L N -5.832 115.213 121.223 -0.297 0.000 4.759 23 L HA -0.463 3.529 4.340 -0.697 -0.070 0.419 23 L C -1.760 174.738 176.870 -0.621 0.000 1.093 23 L CA 0.270 54.819 54.840 -0.485 0.000 1.037 23 L CB -2.278 39.649 42.059 -0.220 0.000 2.095 23 L HN -0.445 7.478 8.230 -0.317 0.117 0.739 24 N N -0.714 117.748 118.700 -0.396 0.000 2.442 24 N HA -0.116 4.537 4.740 -0.146 0.000 0.265 24 N C -0.836 174.552 175.510 -0.204 0.000 1.138 24 N CA 0.301 53.227 53.050 -0.208 0.000 0.956 24 N CB 0.536 38.999 38.487 -0.041 0.000 1.067 24 N HN -0.794 7.501 8.380 -0.307 -0.099 0.474 25 Y N 3.857 124.256 120.300 0.165 0.000 2.507 25 Y HA -0.116 4.673 4.550 0.399 0.000 0.263 25 Y C 1.768 177.906 175.900 0.397 0.000 1.093 25 Y CA 2.215 60.521 58.100 0.343 0.000 1.285 25 Y CB 0.255 38.905 38.460 0.317 0.000 1.115 25 Y HN 0.468 8.849 8.280 0.169 0.000 0.533 26 Q N 1.982 122.004 119.800 0.371 0.000 2.016 26 Q HA -0.381 4.111 4.340 0.253 0.000 0.200 26 Q C 1.619 177.795 176.000 0.292 0.000 0.978 26 Q CA 4.174 60.145 55.803 0.279 0.000 0.833 26 Q CB -0.362 28.490 28.738 0.191 0.000 0.895 26 Q HN 0.302 8.749 8.270 0.295 0.000 0.427 27 W N 0.211 121.572 121.300 0.102 0.000 2.388 27 W HA -0.272 4.401 4.660 0.021 0.000 0.294 27 W C 1.175 177.726 176.519 0.054 0.000 1.212 27 W CA 3.924 61.297 57.345 0.046 0.000 1.271 27 W CB -0.177 29.288 29.460 0.008 0.000 1.126 27 W HN -0.542 8.009 8.180 0.412 -0.124 0.535 28 F N 0.604 120.537 119.950 -0.029 0.000 2.046 28 F HA -0.529 3.673 4.527 -0.543 0.000 0.297 28 F C 1.531 177.159 175.800 -0.287 0.000 1.123 28 F CA 3.963 61.789 58.000 -0.290 0.000 1.199 28 F CB -0.197 38.677 39.000 -0.210 0.000 0.972 28 F HN -0.681 7.988 8.300 0.437 -0.107 0.474 29 Y N -3.116 117.107 120.300 -0.129 0.000 2.293 29 Y HA -0.436 3.891 4.550 -0.371 0.000 0.291 29 Y C 2.355 178.127 175.900 -0.215 0.000 1.137 29 Y CA 3.907 61.891 58.100 -0.194 0.000 1.202 29 Y CB -0.278 38.193 38.460 0.019 0.000 0.990 29 Y HN 0.477 8.940 8.280 0.494 0.113 0.537 30 S N -0.963 114.709 115.700 -0.047 0.000 2.348 30 S HA -0.327 4.107 4.470 -0.061 0.000 0.221 30 S C 2.501 176.916 174.600 -0.309 0.000 1.033 30 S CA 3.451 61.577 58.200 -0.123 0.000 1.010 30 S CB -0.473 62.688 63.200 -0.066 0.000 0.891 30 S HN -0.034 8.276 8.310 0.030 0.018 0.442 31 E N 0.725 120.616 120.200 -0.515 0.000 2.204 31 E HA -0.251 3.670 4.350 -0.716 0.000 0.194 31 E C 2.672 178.959 176.600 -0.522 0.000 0.989 31 E CA 1.925 57.932 56.400 -0.655 0.000 0.824 31 E CB -0.277 28.913 29.700 -0.849 0.000 0.756 31 E HN -0.261 7.753 8.360 -0.576 0.000 0.477 32 L N -0.072 120.859 121.223 -0.486 0.000 1.970 32 L HA -0.407 3.770 4.340 -0.273 0.000 0.212 32 L C 1.977 178.758 176.870 -0.147 0.000 1.071 32 L CA 3.095 57.733 54.840 -0.335 0.000 0.751 32 L CB -0.221 41.565 42.059 -0.456 0.000 0.889 32 L HN 0.027 7.814 8.230 -0.562 0.106 0.432 33 K N -2.775 117.548 120.400 -0.129 0.000 2.283 33 K HA -0.259 4.060 4.320 -0.002 0.000 0.202 33 K C 1.898 178.427 176.600 -0.118 0.000 1.048 33 K CA 2.337 58.588 56.287 -0.059 0.000 0.948 33 K CB -0.103 32.386 32.500 -0.019 0.000 0.742 33 K HN -0.288 7.874 8.250 -0.147 0.000 0.458 34 R N -4.496 115.844 120.500 -0.267 0.000 2.297 34 R HA -0.096 4.111 4.340 -0.222 0.000 0.197 34 R C 0.615 176.628 176.300 -0.478 0.000 0.943 34 R CA 1.498 57.367 56.100 -0.384 0.000 1.038 34 R CB 0.512 30.497 30.300 -0.524 0.000 0.957 34 R HN -0.509 7.412 8.270 -0.325 0.154 0.484 35 H N -3.862 115.173 119.070 -0.058 0.000 1.955 35 H HA 0.155 4.730 4.556 0.032 0.000 0.196 35 H C -0.581 174.815 175.328 0.113 0.000 0.891 35 H CA 0.647 56.716 56.048 0.035 0.000 1.001 35 H CB 1.990 31.751 29.762 -0.001 0.000 1.195 35 H HN -0.492 7.501 8.280 -0.189 0.173 0.384 36 N N 1.697 120.550 118.700 0.254 0.000 2.508 36 N HA -0.028 4.813 4.740 0.168 0.000 0.253 36 N C 0.266 175.839 175.510 0.104 0.000 1.145 36 N CA -0.915 52.251 53.050 0.195 0.000 0.973 36 N CB -1.309 37.341 38.487 0.272 0.000 1.305 36 N HN -0.023 8.488 8.380 0.218 0.000 0.506 37 V N 4.219 124.157 119.914 0.039 0.000 3.541 37 V HA -0.160 3.975 4.120 0.025 0.000 0.267 37 V C -0.276 175.779 176.094 -0.065 0.000 1.213 37 V CA 0.758 63.048 62.300 -0.016 0.000 1.149 37 V CB -0.529 31.251 31.823 -0.072 0.000 0.822 37 V HN -0.375 7.836 8.190 0.034 0.000 0.462 38 S N -2.298 113.380 115.700 -0.037 0.000 3.128 38 S HA 0.199 4.697 4.470 0.047 0.000 0.171 38 S C -1.657 173.036 174.600 0.155 0.000 0.707 38 S CA 1.291 59.480 58.200 -0.019 0.000 0.851 38 S CB 2.627 65.690 63.200 -0.228 0.000 0.872 38 S HN -0.774 7.616 8.310 -0.010 -0.086 0.724 39 H N -2.899 116.260 119.070 0.148 0.000 3.112 39 H HA 0.838 5.696 4.556 0.145 -0.215 0.347 39 H C -2.355 173.091 175.328 0.197 0.000 1.188 39 H CA -1.184 54.952 56.048 0.148 0.000 1.240 39 H CB 2.863 32.696 29.762 0.119 0.000 1.920 39 H HN -0.118 8.006 8.280 -0.270 -0.006 0.535 40 Y N -2.145 118.345 120.300 0.316 0.000 2.393 40 Y HA 0.697 5.554 4.550 0.198 -0.188 0.341 40 Y C -2.432 173.639 175.900 0.286 0.000 0.988 40 Y CA -3.159 55.090 58.100 0.249 0.000 1.078 40 Y CB 2.196 40.776 38.460 0.200 0.000 1.203 40 Y HN 0.056 8.374 8.280 0.064 0.000 0.453 41 I N 3.041 123.797 120.570 0.310 0.000 2.307 41 I HA 0.183 4.546 4.170 0.085 -0.143 0.287 41 I C -1.161 175.012 176.117 0.092 0.000 1.054 41 I CA -1.002 60.363 61.300 0.108 0.000 1.218 41 I CB 0.232 38.201 38.000 -0.052 0.000 1.398 41 I HN 0.971 9.270 8.210 0.355 0.125 0.475 42 Y N 9.729 130.076 120.300 0.078 0.000 2.383 42 Y HA 0.160 4.767 4.550 0.094 0.000 0.344 42 Y C -1.985 173.907 175.900 -0.013 0.000 0.986 42 Y CA -1.702 56.442 58.100 0.073 0.000 1.175 42 Y CB 1.440 39.913 38.460 0.021 0.000 1.152 42 Y HN 1.063 9.446 8.280 0.370 0.119 0.511 43 Y N 7.599 128.128 120.300 0.382 0.000 2.454 43 Y HA 0.286 5.299 4.550 0.389 -0.230 0.345 43 Y C -0.029 176.093 175.900 0.371 0.000 0.970 43 Y CA -0.811 57.500 58.100 0.352 0.000 1.204 43 Y CB -0.642 37.961 38.460 0.238 0.000 1.122 43 Y HN 1.088 9.539 8.280 0.285 0.000 0.514 44 L N 3.107 124.606 121.223 0.460 0.000 2.549 44 L HA -0.190 4.344 4.340 0.324 0.000 0.229 44 L C 1.148 178.151 176.870 0.221 0.000 1.158 44 L CA 1.666 56.679 54.840 0.287 0.000 0.842 44 L CB -0.597 41.548 42.059 0.144 0.000 0.952 44 L HN 0.109 8.601 8.230 0.437 0.000 0.452 45 A N -2.998 120.002 122.820 0.300 0.000 2.016 45 A HA -0.087 4.332 4.320 0.165 0.000 0.217 45 A C 0.477 178.175 177.584 0.190 0.000 1.162 45 A CA 2.673 54.858 52.037 0.247 0.000 0.662 45 A CB 0.166 19.395 19.000 0.382 0.000 0.812 45 A HN 0.270 8.600 8.150 0.436 0.081 0.450 46 T N -5.212 109.468 114.554 0.210 0.000 3.087 46 T HA 0.107 4.524 4.350 0.111 0.000 0.283 46 T C -0.418 174.361 174.700 0.132 0.000 0.956 46 T CA -0.277 61.908 62.100 0.141 0.000 0.894 46 T CB 2.122 71.055 68.868 0.110 0.000 1.160 46 T HN -0.548 7.837 8.240 0.288 0.027 0.532 47 E N -0.821 119.492 120.200 0.188 0.000 2.971 47 E HA -0.480 4.069 4.350 0.332 0.000 0.278 47 E C -2.116 174.477 176.600 -0.010 0.000 1.009 47 E CA 1.294 57.795 56.400 0.168 0.000 0.862 47 E CB -1.154 28.626 29.700 0.133 0.000 1.436 47 E HN -0.122 8.385 8.360 0.245 0.000 0.434 48 N N -3.494 115.228 118.700 0.037 0.000 2.456 48 N HA 0.463 5.350 4.740 -0.107 -0.212 0.288 48 N C -1.258 174.218 175.510 -0.056 0.000 1.059 48 N CA -1.102 51.941 53.050 -0.011 0.000 0.946 48 N CB 2.239 40.788 38.487 0.103 0.000 1.150 48 N HN -0.772 7.666 8.380 0.164 0.041 0.479 49 V N 1.656 121.447 119.914 -0.205 0.000 2.487 49 V HA 0.380 4.582 4.120 -0.139 -0.165 0.298 49 V C -0.883 175.221 176.094 0.017 0.000 1.028 49 V CA -1.413 60.740 62.300 -0.246 0.000 0.860 49 V CB 2.826 34.205 31.823 -0.739 0.000 0.991 49 V HN 0.089 8.151 8.190 -0.213 0.000 0.427 50 H N 7.781 126.860 119.070 0.015 0.000 2.821 50 H HA 0.289 4.944 4.556 -0.010 -0.105 0.262 50 H C -0.442 174.919 175.328 0.055 0.000 1.402 50 H CA -1.290 54.786 56.048 0.046 0.000 1.293 50 H CB -0.161 29.687 29.762 0.143 0.000 1.533 50 H HN 1.026 9.399 8.280 0.355 0.119 0.528 51 I N 7.093 127.668 120.570 0.008 0.000 2.278 51 I HA -0.053 4.234 4.170 0.195 0.000 0.296 51 I C -1.314 174.757 176.117 -0.077 0.000 1.121 51 I CA -0.083 61.205 61.300 -0.019 0.000 1.267 51 I CB -0.727 37.088 38.000 -0.309 0.000 1.447 51 I HN 1.192 9.227 8.210 -0.125 0.100 0.509 52 V N 8.701 128.600 119.914 -0.026 0.000 2.372 52 V HA -0.028 4.028 4.120 -0.106 0.000 0.261 52 V C -0.591 175.390 176.094 -0.187 0.000 1.055 52 V CA -0.188 62.027 62.300 -0.141 0.000 0.930 52 V CB -0.945 30.732 31.823 -0.243 0.000 1.031 52 V HN 0.188 8.420 8.190 0.070 0.000 0.479 53 L N 7.007 128.154 121.223 -0.127 0.000 2.475 53 L HA -0.042 4.275 4.340 -0.039 0.000 0.212 53 L C 2.125 178.927 176.870 -0.112 0.000 1.204 53 L CA 0.147 54.940 54.840 -0.079 0.000 0.843 53 L CB -0.022 42.015 42.059 -0.037 0.000 1.360 53 L HN 0.089 8.245 8.230 -0.123 0.000 0.527 54 K N 0.985 121.333 120.400 -0.087 0.000 2.000 54 K HA -0.401 3.792 4.320 -0.211 0.000 0.218 54 K C 0.281 176.813 176.600 -0.112 0.000 1.053 54 K CA 3.011 59.218 56.287 -0.133 0.000 0.946 54 K CB 0.051 32.494 32.500 -0.095 0.000 0.723 54 K HN 0.448 8.673 8.250 -0.041 0.000 0.446 55 N N -5.031 113.628 118.700 -0.067 0.000 2.194 55 N HA 0.015 4.724 4.740 -0.051 0.000 0.233 55 N C -1.351 174.140 175.510 -0.032 0.000 1.392 55 N CA -0.034 52.989 53.050 -0.046 0.000 0.790 55 N CB -0.039 38.428 38.487 -0.033 0.000 1.291 55 N HN -0.059 8.290 8.380 -0.052 0.000 0.518 56 D N -0.291 120.088 120.400 -0.034 0.000 2.278 56 D HA -0.019 4.612 4.640 -0.015 0.000 0.228 56 D C -1.170 175.111 176.300 -0.031 0.000 1.020 56 D CA 1.882 55.868 54.000 -0.022 0.000 0.922 56 D CB 0.894 41.688 40.800 -0.009 0.000 1.051 56 D HN 0.027 8.371 8.370 -0.044 0.000 0.452 57 N N -4.380 114.292 118.700 -0.047 0.000 3.179 57 N HA 0.028 4.739 4.740 -0.047 0.000 0.250 57 N C -2.399 173.057 175.510 -0.089 0.000 1.507 57 N CA -0.306 52.709 53.050 -0.058 0.000 0.883 57 N CB 1.492 39.947 38.487 -0.055 0.000 1.435 57 N HN -0.528 7.820 8.380 -0.053 0.000 0.532 58 T N 1.199 115.697 114.554 -0.094 0.000 2.749 58 T HA 0.500 4.985 4.350 -0.129 -0.212 0.287 58 T C -0.384 174.206 174.700 -0.182 0.000 0.970 58 T CA -0.019 62.009 62.100 -0.121 0.000 0.980 58 T CB 0.945 69.768 68.868 -0.074 0.000 0.924 58 T HN 0.117 8.311 8.240 -0.077 0.000 0.456 59 V N 7.505 127.255 119.914 -0.273 0.000 2.407 59 V HA 0.068 4.031 4.120 -0.261 0.000 0.278 59 V C -2.037 173.876 176.094 -0.301 0.000 1.037 59 V CA -1.394 60.699 62.300 -0.345 0.000 0.900 59 V CB 0.668 32.085 31.823 -0.677 0.000 0.983 59 V HN 1.053 8.960 8.190 -0.289 0.110 0.459 60 L N 8.503 129.575 121.223 -0.251 0.000 2.294 60 L HA 0.883 5.327 4.340 -0.283 -0.273 0.283 60 L C -1.054 175.704 176.870 -0.186 0.000 1.015 60 L CA -1.610 53.077 54.840 -0.254 0.000 0.831 60 L CB 1.343 43.233 42.059 -0.280 0.000 1.217 60 L HN 0.228 8.331 8.230 -0.212 0.000 0.420 61 L N 6.981 128.086 121.223 -0.197 0.000 2.343 61 L HA 0.238 4.514 4.340 -0.107 0.000 0.275 61 L C -0.931 175.860 176.870 -0.131 0.000 1.056 61 L CA -0.858 53.886 54.840 -0.162 0.000 0.804 61 L CB 1.113 43.030 42.059 -0.238 0.000 1.203 61 L HN 0.396 8.488 8.230 -0.230 0.000 0.440 62 K N 1.337 121.691 120.400 -0.077 0.000 2.545 62 K HA 0.227 4.519 4.320 -0.047 0.000 0.252 62 K C -0.831 175.759 176.600 -0.016 0.000 0.948 62 K CA -0.913 55.348 56.287 -0.043 0.000 0.827 62 K CB 2.246 34.731 32.500 -0.025 0.000 1.128 62 K HN 0.251 8.467 8.250 -0.057 0.000 0.429 63 G N 0.319 109.116 108.800 -0.004 0.000 2.798 63 G HA2 0.266 4.245 3.960 0.031 0.000 0.286 63 G HA3 0.266 4.250 3.960 0.041 0.000 0.286 63 G C -1.491 173.438 174.900 0.049 0.000 1.389 63 G CA -1.675 43.443 45.100 0.030 0.000 0.894 63 G HN -0.483 7.799 8.290 -0.013 0.000 0.488 64 L N -2.015 119.243 121.223 0.060 0.000 3.965 64 L HA -0.363 4.010 4.340 0.056 0.000 0.499 64 L C -0.272 176.630 176.870 0.053 0.000 1.194 64 L CA 0.557 55.434 54.840 0.062 0.000 0.707 64 L CB -1.351 40.755 42.059 0.079 0.000 1.414 64 L HN 0.421 8.688 8.230 0.061 0.000 0.802 65 K N 1.365 121.789 120.400 0.041 0.000 2.165 65 K HA -0.221 4.122 4.320 0.039 0.000 0.270 65 K C -0.832 175.789 176.600 0.035 0.000 1.091 65 K CA 1.074 57.382 56.287 0.036 0.000 1.019 65 K CB -0.932 31.584 32.500 0.027 0.000 1.101 65 K HN -0.049 8.224 8.250 0.038 0.000 0.397 66 N N 4.201 122.925 118.700 0.040 0.000 2.182 66 N HA 0.068 4.827 4.740 0.030 0.000 0.262 66 N C -0.748 174.786 175.510 0.040 0.000 1.063 66 N CA 0.062 53.134 53.050 0.037 0.000 0.787 66 N CB 1.752 40.262 38.487 0.037 0.000 1.699 66 N HN 0.008 8.416 8.380 0.047 0.000 0.616 67 I N -1.100 119.501 120.570 0.052 0.000 8.970 67 I HA -0.483 3.973 4.170 0.077 -0.239 0.126 67 I C -1.063 175.089 176.117 0.058 0.000 1.865 67 I CA 1.259 62.596 61.300 0.061 0.000 2.038 67 I CB -0.197 37.833 38.000 0.049 0.000 3.930 67 I HN -0.278 7.967 8.210 0.057 0.000 0.169 68 V N 1.090 121.049 119.914 0.076 0.000 6.244 68 V HA -0.320 3.860 4.120 0.100 0.000 0.295 68 V C -0.557 175.567 176.094 0.051 0.000 0.550 68 V CA 1.455 63.799 62.300 0.072 0.000 0.756 68 V CB -1.161 30.694 31.823 0.055 0.000 0.665 68 V HN 0.413 8.661 8.190 0.096 0.000 0.592 69 S N 0.653 116.379 115.700 0.044 0.000 2.650 69 S HA 0.002 4.483 4.470 0.018 0.000 0.240 69 S C -1.306 173.279 174.600 -0.025 0.000 1.007 69 S CA 0.248 58.459 58.200 0.017 0.000 0.984 69 S CB 0.859 64.075 63.200 0.027 0.000 0.910 69 S HN 0.255 8.601 8.310 0.059 0.000 0.509 70 V N 0.632 120.518 119.914 -0.048 0.000 2.715 70 V HA 0.069 4.178 4.120 -0.184 -0.100 0.310 70 V C -0.942 175.103 176.094 -0.082 0.000 1.054 70 V CA -1.246 60.943 62.300 -0.185 0.000 0.928 70 V CB 1.527 33.034 31.823 -0.527 0.000 1.007 70 V HN -0.624 7.490 8.190 0.005 0.079 0.437 71 K N 2.938 123.289 120.400 -0.082 0.000 2.270 71 K HA 0.301 4.706 4.320 0.141 0.000 0.255 71 K C -1.059 175.646 176.600 0.176 0.000 0.936 71 K CA -1.930 54.400 56.287 0.071 0.000 0.809 71 K CB 2.597 35.120 32.500 0.038 0.000 1.131 71 K HN 0.394 8.443 8.250 -0.160 0.105 0.427 72 F N 5.753 125.818 119.950 0.193 0.000 2.679 72 F HA -0.044 4.748 4.527 0.441 0.000 0.351 72 F C -1.003 174.884 175.800 0.145 0.000 1.279 72 F CA 0.273 58.432 58.000 0.266 0.000 1.227 72 F CB -0.653 38.476 39.000 0.214 0.000 1.623 72 F HN 0.485 9.041 8.300 0.426 0.000 0.666 73 S N 5.856 121.504 115.700 -0.086 0.000 2.216 73 S HA 0.286 4.681 4.470 -0.124 0.000 0.156 73 S C -2.077 172.428 174.600 -0.159 0.000 1.665 73 S CA -0.832 57.300 58.200 -0.113 0.000 1.262 73 S CB 0.712 63.893 63.200 -0.031 0.000 1.207 73 S HN -0.215 8.017 8.310 -0.052 0.046 0.427 74 K N 2.776 123.024 120.400 -0.255 0.000 2.315 74 K HA 0.217 4.693 4.320 -0.134 -0.237 0.291 74 K C -0.553 175.987 176.600 -0.100 0.000 1.074 74 K CA -0.550 55.633 56.287 -0.174 0.000 0.936 74 K CB -0.281 32.093 32.500 -0.210 0.000 1.049 74 K HN -0.241 7.774 8.250 -0.391 0.000 0.471 75 D N 4.012 124.361 120.400 -0.086 0.000 2.787 75 D HA 0.176 4.792 4.640 -0.041 0.000 0.246 75 D C -0.072 176.179 176.300 -0.082 0.000 1.150 75 D CA -1.133 52.829 54.000 -0.063 0.000 0.864 75 D CB 3.119 43.884 40.800 -0.059 0.000 1.481 75 D HN -0.364 7.946 8.370 -0.101 0.000 0.509 76 R N 4.059 124.532 120.500 -0.045 0.000 2.161 76 R HA -0.156 4.104 4.340 -0.133 0.000 0.213 76 R C 0.973 177.135 176.300 -0.230 0.000 1.055 76 R CA 2.215 58.263 56.100 -0.088 0.000 0.996 76 R CB 0.266 30.615 30.300 0.082 0.000 0.901 76 R HN 0.476 8.742 8.270 -0.006 0.000 0.456 77 H N 2.076 121.030 119.070 -0.194 0.000 2.395 77 H HA -0.070 4.346 4.556 -0.233 0.000 0.299 77 H C 1.933 177.118 175.328 -0.239 0.000 1.070 77 H CA 3.438 59.366 56.048 -0.201 0.000 1.356 77 H CB 1.025 30.718 29.762 -0.115 0.000 1.401 77 H HN -0.527 7.929 8.280 0.044 -0.150 0.524 78 L N -0.056 121.128 121.223 -0.064 0.000 2.127 78 L HA -0.266 4.045 4.340 -0.049 0.000 0.211 78 L C 0.994 177.696 176.870 -0.281 0.000 1.089 78 L CA 2.613 57.379 54.840 -0.125 0.000 0.757 78 L CB -0.661 41.329 42.059 -0.114 0.000 0.899 78 L HN 0.484 9.107 8.230 -0.028 -0.409 0.434 79 I N -1.621 118.698 120.570 -0.418 0.000 2.163 79 I HA -0.585 3.248 4.170 -0.561 0.000 0.240 79 I C 1.697 177.430 176.117 -0.641 0.000 1.081 79 I CA 4.401 65.335 61.300 -0.610 0.000 1.353 79 I CB -0.332 37.191 38.000 -0.796 0.000 1.054 79 I HN -0.547 7.309 8.210 -0.383 0.124 0.407 80 E N -0.512 119.221 120.200 -0.779 0.000 2.150 80 E HA -0.162 3.829 4.350 -0.599 0.000 0.193 80 E C 2.790 179.155 176.600 -0.393 0.000 0.985 80 E CA 2.462 58.472 56.400 -0.649 0.000 0.814 80 E CB -0.792 28.484 29.700 -0.706 0.000 0.752 80 E HN -0.389 7.466 8.360 -0.841 0.000 0.466 81 T N 2.067 116.390 114.554 -0.385 0.000 2.821 81 T HA -0.292 3.933 4.350 -0.208 0.000 0.267 81 T C 1.980 176.606 174.700 -0.123 0.000 1.046 81 T CA 4.607 66.574 62.100 -0.222 0.000 1.139 81 T CB -0.232 68.558 68.868 -0.131 0.000 0.871 81 T HN 0.338 8.291 8.240 -0.455 0.014 0.454 82 T N 3.470 117.938 114.554 -0.144 0.000 2.857 82 T HA -0.243 4.105 4.350 -0.003 0.000 0.266 82 T C 1.588 176.373 174.700 0.142 0.000 1.048 82 T CA 4.599 66.673 62.100 -0.043 0.000 1.139 82 T CB -0.388 68.369 68.868 -0.186 0.000 0.874 82 T HN -0.465 7.525 8.240 -0.234 0.111 0.455 83 S N 1.702 117.460 115.700 0.095 0.000 2.402 83 S HA -0.380 4.350 4.470 0.433 0.000 0.229 83 S C 1.906 176.534 174.600 0.046 0.000 1.021 83 S CA 3.606 61.919 58.200 0.188 0.000 0.974 83 S CB -0.567 62.682 63.200 0.083 0.000 0.800 83 S HN 0.098 8.350 8.310 -0.095 0.000 0.484 84 N N 2.727 121.416 118.700 -0.017 0.000 2.166 84 N HA -0.226 4.500 4.740 -0.023 0.000 0.186 84 N C 1.857 177.366 175.510 -0.001 0.000 1.019 84 N CA 2.920 55.955 53.050 -0.026 0.000 0.856 84 N CB -0.394 38.058 38.487 -0.059 0.000 0.993 84 N HN -0.032 8.310 8.380 -0.064 0.000 0.426 85 K N 0.676 121.088 120.400 0.020 0.000 2.057 85 K HA -0.251 4.082 4.320 0.022 0.000 0.206 85 K C 1.988 178.615 176.600 0.046 0.000 1.050 85 K CA 3.032 59.341 56.287 0.037 0.000 0.935 85 K CB 0.009 32.540 32.500 0.052 0.000 0.715 85 K HN -0.539 7.633 8.250 0.018 0.088 0.439 86 L N -1.207 120.049 121.223 0.055 0.000 2.093 86 L HA -0.279 4.079 4.340 0.030 0.000 0.208 86 L C 1.807 178.665 176.870 -0.020 0.000 1.085 86 L CA 3.069 57.907 54.840 -0.003 0.000 0.755 86 L CB -0.190 41.763 42.059 -0.178 0.000 0.904 86 L HN -0.177 8.035 8.230 0.095 0.075 0.435 87 K N -1.020 119.367 120.400 -0.022 0.000 2.063 87 K HA -0.330 3.960 4.320 -0.049 0.000 0.208 87 K C 1.371 177.966 176.600 -0.008 0.000 1.048 87 K CA 2.993 59.264 56.287 -0.027 0.000 0.928 87 K CB -0.184 32.302 32.500 -0.023 0.000 0.713 87 K HN 0.273 8.330 8.250 -0.010 0.187 0.442 88 S N -1.197 114.505 115.700 0.003 0.000 2.311 88 S HA -0.039 4.434 4.470 0.005 0.000 0.209 88 S C 1.661 176.274 174.600 0.021 0.000 1.029 88 S CA 2.616 60.822 58.200 0.010 0.000 0.968 88 S CB 0.432 63.638 63.200 0.010 0.000 0.946 88 S HN -0.514 7.799 8.310 0.005 0.000 0.450 89 R N -2.262 118.255 120.500 0.029 0.000 2.308 89 R HA 0.191 4.551 4.340 0.034 0.000 0.202 89 R C -0.276 176.058 176.300 0.056 0.000 0.898 89 R CA -0.957 55.166 56.100 0.038 0.000 1.046 89 R CB 0.769 31.090 30.300 0.035 0.000 1.026 89 R HN -0.526 7.761 8.270 0.029 0.000 0.512 90 E N -5.716 114.522 120.200 0.064 0.000 4.005 90 E HA -0.460 4.014 4.350 0.085 -0.074 0.349 90 E C -0.528 176.138 176.600 0.110 0.000 0.635 90 E CA 1.771 58.232 56.400 0.101 0.000 1.238 90 E CB -1.124 28.668 29.700 0.153 0.000 1.698 90 E HN -0.495 7.822 8.360 0.047 0.072 0.418 91 I N -7.797 112.824 120.570 0.085 0.000 4.898 91 I HA -0.389 3.819 4.170 0.064 0.000 0.039 91 I C -1.034 175.139 176.117 0.093 0.000 0.635 91 I CA 2.354 63.703 61.300 0.082 0.000 0.252 91 I CB -1.337 36.716 38.000 0.089 0.000 0.343 91 I HN -0.107 7.990 8.210 0.069 0.155 0.151 92 T N 0.535 115.163 114.554 0.122 0.000 3.041 92 T HA 0.204 4.631 4.350 0.128 0.000 0.321 92 T C -1.005 173.822 174.700 0.212 0.000 1.184 92 T CA -0.652 61.531 62.100 0.138 0.000 1.050 92 T CB 2.080 71.007 68.868 0.099 0.000 1.159 92 T HN -0.701 7.620 8.240 0.134 0.000 0.469 93 F N 5.992 125.987 119.950 0.074 0.000 2.216 93 F HA -0.353 4.295 4.527 0.202 0.000 0.300 93 F C 0.870 176.769 175.800 0.165 0.000 1.085 93 F CA 3.853 61.930 58.000 0.129 0.000 1.326 93 F CB 0.737 39.746 39.000 0.014 0.000 1.027 93 F HN 0.487 8.962 8.300 0.293 0.000 0.497 94 Q N -2.053 117.826 119.800 0.133 0.000 2.079 94 Q HA -0.447 3.875 4.340 -0.030 0.000 0.200 94 Q C 1.825 177.826 176.000 0.002 0.000 0.974 94 Q CA 3.175 58.999 55.803 0.035 0.000 0.840 94 Q CB -0.844 27.942 28.738 0.080 0.000 0.898 94 Q HN -0.285 8.086 8.270 0.205 0.022 0.430 95 E N 0.339 120.571 120.200 0.052 0.000 2.106 95 E HA -0.315 4.044 4.350 0.016 0.000 0.192 95 E C 1.851 178.478 176.600 0.044 0.000 0.984 95 E CA 2.275 58.701 56.400 0.043 0.000 0.806 95 E CB -0.248 29.490 29.700 0.063 0.000 0.750 95 E HN -0.718 7.611 8.360 0.086 0.082 0.458 96 Y N 0.270 120.536 120.300 -0.058 0.000 2.151 96 Y HA -0.414 4.116 4.550 -0.034 0.000 0.284 96 Y C 1.917 177.765 175.900 -0.087 0.000 1.166 96 Y CA 3.649 61.712 58.100 -0.061 0.000 1.163 96 Y CB 0.004 38.445 38.460 -0.032 0.000 0.974 96 Y HN -0.073 8.326 8.280 0.199 0.000 0.511 97 R N -3.319 117.073 120.500 -0.179 0.000 2.193 97 R HA -0.214 4.004 4.340 -0.203 0.000 0.213 97 R C 2.489 178.702 176.300 -0.145 0.000 1.055 97 R CA 2.778 58.757 56.100 -0.201 0.000 0.995 97 R CB -0.376 29.761 30.300 -0.273 0.000 0.893 97 R HN -0.539 7.641 8.270 -0.138 0.007 0.459 98 R N -0.329 120.105 120.500 -0.109 0.000 2.075 98 R HA -0.226 4.073 4.340 -0.069 0.000 0.232 98 R C 2.233 178.472 176.300 -0.103 0.000 1.126 98 R CA 2.272 58.325 56.100 -0.079 0.000 0.963 98 R CB -0.734 29.541 30.300 -0.042 0.000 0.858 98 R HN -0.348 7.720 8.270 -0.091 0.148 0.435 99 N N -0.170 118.453 118.700 -0.129 0.000 2.244 99 N HA -0.182 4.491 4.740 -0.111 0.000 0.183 99 N C 2.379 177.767 175.510 -0.203 0.000 1.016 99 N CA 2.637 55.598 53.050 -0.148 0.000 0.866 99 N CB -0.319 38.080 38.487 -0.147 0.000 0.980 99 N HN -0.370 7.935 8.380 -0.124 0.000 0.430 100 L N -0.499 120.564 121.223 -0.268 0.000 2.093 100 L HA -0.310 3.836 4.340 -0.324 0.000 0.208 100 L C 1.497 178.261 176.870 -0.176 0.000 1.085 100 L CA 3.145 57.821 54.840 -0.273 0.000 0.755 100 L CB -0.495 41.388 42.059 -0.293 0.000 0.904 100 L HN -0.519 7.460 8.230 -0.297 0.073 0.435 101 A N -1.627 121.105 122.820 -0.147 0.000 1.969 101 A HA -0.227 3.969 4.320 -0.207 0.000 0.218 101 A C 1.650 179.133 177.584 -0.169 0.000 1.169 101 A CA 2.698 54.636 52.037 -0.165 0.000 0.635 101 A CB -0.586 18.341 19.000 -0.122 0.000 0.810 101 A HN 0.206 8.170 8.150 -0.139 0.103 0.445 102 K N -1.331 118.991 120.400 -0.131 0.000 2.366 102 K HA -0.136 4.134 4.320 -0.083 0.000 0.198 102 K C 0.086 176.620 176.600 -0.109 0.000 1.044 102 K CA 1.559 57.785 56.287 -0.101 0.000 0.973 102 K CB 0.048 32.499 32.500 -0.082 0.000 0.767 102 K HN -0.317 7.731 8.250 -0.131 0.124 0.475 103 A N -2.703 120.032 122.820 -0.141 0.000 2.275 103 A HA 0.274 4.619 4.320 -0.122 -0.099 0.212 103 A C -0.482 177.030 177.584 -0.120 0.000 1.201 103 A CA -0.681 51.271 52.037 -0.141 0.000 0.843 103 A CB 0.835 19.720 19.000 -0.192 0.000 0.873 103 A HN -0.607 7.246 8.150 -0.160 0.201 0.492 104 G N -2.720 106.002 108.800 -0.130 0.000 2.137 104 G HA2 -0.389 3.685 3.960 -0.119 0.000 0.237 104 G HA3 -0.389 3.542 3.960 -0.048 0.000 0.237 104 G C -1.112 173.804 174.900 0.028 0.000 1.002 104 G CA 0.237 45.294 45.100 -0.071 0.000 0.702 104 G HN -0.553 7.454 8.290 -0.160 0.186 0.515 105 V N -0.030 119.848 119.914 -0.061 0.000 2.352 105 V HA -0.185 4.210 4.120 0.226 -0.139 0.253 105 V C -0.381 175.763 176.094 0.084 0.000 1.083 105 V CA 0.541 62.900 62.300 0.097 0.000 0.993 105 V CB -0.973 30.911 31.823 0.102 0.000 1.111 105 V HN -0.656 7.418 8.190 -0.133 0.036 0.490 106 F N 8.693 128.820 119.950 0.295 0.000 2.446 106 F HA 0.049 4.793 4.527 0.362 0.000 0.292 106 F C -0.290 175.723 175.800 0.355 0.000 1.096 106 F CA 2.124 60.352 58.000 0.379 0.000 1.438 106 F CB 1.497 40.791 39.000 0.491 0.000 1.107 106 F HN 0.041 8.736 8.300 0.658 0.000 0.546 107 R N -1.617 119.153 120.500 0.450 0.000 2.310 107 R HA 0.291 4.597 4.340 -0.057 0.000 0.316 107 R C -1.912 174.547 176.300 0.266 0.000 1.004 107 R CA -1.278 54.953 56.100 0.218 0.000 0.900 107 R CB 1.095 31.529 30.300 0.223 0.000 1.152 107 R HN 0.188 8.755 8.270 0.495 0.000 0.513 108 W N 8.210 129.530 121.300 0.034 0.000 2.365 108 W HA 0.204 4.801 4.660 -0.106 0.000 0.371 108 W C -2.282 174.183 176.519 -0.090 0.000 1.006 108 W CA -1.885 55.450 57.345 -0.017 0.000 1.528 108 W CB 0.225 29.735 29.460 0.083 0.000 1.497 108 W HN 1.076 9.458 8.180 0.336 0.000 0.367 109 V N 10.731 130.682 119.914 0.062 0.000 2.277 109 V HA 0.374 4.724 4.120 0.057 -0.196 0.269 109 V C -0.779 175.272 176.094 -0.072 0.000 1.036 109 V CA -1.002 61.334 62.300 0.059 0.000 0.821 109 V CB 0.311 32.255 31.823 0.202 0.000 1.052 109 V HN 0.845 8.978 8.190 -0.094 0.000 0.462 110 T N 10.533 124.948 114.554 -0.231 0.000 2.794 110 T HA 0.187 4.525 4.350 -0.192 -0.103 0.304 110 T C -1.622 173.050 174.700 -0.046 0.000 0.973 110 T CA 0.402 62.361 62.100 -0.235 0.000 0.972 110 T CB -0.397 68.274 68.868 -0.328 0.000 0.952 110 T HN 0.176 8.166 8.240 -0.416 0.000 0.509 111 N N 8.682 127.425 118.700 0.071 0.000 2.918 111 N HA 0.286 5.347 4.740 0.316 -0.131 0.247 111 N C 0.182 175.797 175.510 0.174 0.000 1.117 111 N CA -2.588 50.590 53.050 0.212 0.000 1.005 111 N CB -0.112 38.539 38.487 0.275 0.000 1.297 111 N HN 0.523 8.900 8.380 -0.005 0.000 0.513 112 I N 3.931 124.618 120.570 0.196 0.000 2.335 112 I HA -0.479 3.778 4.170 0.146 0.000 0.251 112 I C 0.991 177.230 176.117 0.204 0.000 1.129 112 I CA 2.194 63.602 61.300 0.178 0.000 1.402 112 I CB -0.859 37.249 38.000 0.179 0.000 1.069 112 I HN -0.157 8.185 8.210 0.220 0.000 0.424 113 H N -1.065 118.073 119.070 0.114 0.000 2.457 113 H HA -0.262 4.339 4.556 0.076 0.000 0.297 113 H C 0.968 176.347 175.328 0.085 0.000 1.092 113 H CA 2.115 58.221 56.048 0.096 0.000 1.309 113 H CB 0.778 30.609 29.762 0.115 0.000 1.382 113 H HN -0.318 8.139 8.280 0.333 0.023 0.535 114 E N -2.914 117.348 120.200 0.103 0.000 2.526 114 E HA 0.006 4.320 4.350 -0.060 0.000 0.208 114 E C -1.116 175.491 176.600 0.013 0.000 0.997 114 E CA -0.046 56.364 56.400 0.016 0.000 0.961 114 E CB 0.805 30.545 29.700 0.067 0.000 1.030 114 E HN -0.603 7.708 8.360 0.176 0.154 0.483 115 Q N -7.694 112.126 119.800 0.033 0.000 2.493 115 Q HA -0.405 3.959 4.340 0.040 0.000 0.260 115 Q C -1.521 174.438 176.000 -0.069 0.000 0.905 115 Q CA 1.477 57.283 55.803 0.005 0.000 1.140 115 Q CB -2.458 26.278 28.738 -0.004 0.000 1.435 115 Q HN -0.553 7.623 8.270 0.079 0.141 0.581 116 K N -1.668 118.648 120.400 -0.141 0.000 2.259 116 K HA 0.583 4.837 4.320 -0.340 -0.138 0.252 116 K C -1.894 174.428 176.600 -0.464 0.000 0.936 116 K CA -1.235 54.807 56.287 -0.408 0.000 0.810 116 K CB 2.975 35.002 32.500 -0.789 0.000 1.143 116 K HN -0.533 7.643 8.250 -0.065 0.034 0.427 117 R N 3.313 123.507 120.500 -0.511 0.000 2.275 117 R HA 0.349 4.553 4.340 -0.428 -0.120 0.326 117 R C -0.797 175.032 176.300 -0.785 0.000 0.973 117 R CA -0.983 54.795 56.100 -0.536 0.000 0.854 117 R CB 1.346 31.420 30.300 -0.377 0.000 1.156 117 R HN 0.850 8.750 8.270 -0.440 0.107 0.487 118 Y N 7.058 127.031 120.300 -0.545 0.000 2.323 118 Y HA 0.185 4.435 4.550 -0.501 0.000 0.331 118 Y C -1.079 174.309 175.900 -0.854 0.000 1.092 118 Y CA -0.742 56.978 58.100 -0.633 0.000 1.150 118 Y CB 2.091 40.199 38.460 -0.586 0.000 1.200 118 Y HN 1.109 9.063 8.280 -0.377 0.100 0.472 119 Y N 0.851 120.932 120.300 -0.365 0.000 2.356 119 Y HA 0.410 4.989 4.550 -0.194 -0.145 0.334 119 Y C -0.984 174.756 175.900 -0.267 0.000 0.958 119 Y CA -1.683 56.259 58.100 -0.263 0.000 1.196 119 Y CB 0.504 38.853 38.460 -0.185 0.000 1.137 119 Y HN 0.811 8.998 8.280 -0.154 0.000 0.485 120 Y N 2.682 123.092 120.300 0.184 0.000 2.446 120 Y HA 0.782 5.600 4.550 0.148 -0.179 0.338 120 Y C 0.145 176.194 175.900 0.248 0.000 1.055 120 Y CA -1.808 56.390 58.100 0.163 0.000 1.101 120 Y CB 3.160 41.671 38.460 0.086 0.000 1.221 120 Y HN 0.896 9.198 8.280 0.211 0.105 0.460 121 T N 1.296 116.101 114.554 0.418 0.000 2.770 121 T HA 0.483 5.445 4.350 0.669 -0.211 0.281 121 T C 1.485 176.454 174.700 0.448 0.000 0.981 121 T CA -2.859 59.536 62.100 0.491 0.000 0.955 121 T CB 1.783 70.841 68.868 0.316 0.000 1.060 121 T HN 0.003 8.464 8.240 0.368 0.000 0.531 122 F N 0.906 120.958 119.950 0.170 0.000 2.216 122 F HA -0.220 4.273 4.527 -0.057 0.000 0.300 122 F C -0.688 175.111 175.800 -0.000 0.000 1.085 122 F CA 2.504 60.411 58.000 -0.156 0.000 1.326 122 F CB 0.481 39.040 39.000 -0.736 0.000 1.027 122 F HN 0.795 9.406 8.300 0.520 0.000 0.497 123 D N -3.660 116.837 120.400 0.162 0.000 2.352 123 D HA -0.142 4.447 4.640 -0.085 0.000 0.236 123 D C 0.094 176.404 176.300 0.018 0.000 1.148 123 D CA -0.356 53.679 54.000 0.059 0.000 0.844 123 D CB -0.284 40.634 40.800 0.197 0.000 0.933 123 D HN -0.610 7.965 8.370 0.370 0.017 0.507 124 N N -4.097 114.601 118.700 -0.003 0.000 2.678 124 N HA -0.524 4.267 4.740 -0.038 -0.073 0.250 124 N C -1.392 174.171 175.510 0.088 0.000 1.136 124 N CA 1.318 54.337 53.050 -0.051 0.000 0.757 124 N CB -1.822 36.535 38.487 -0.217 0.000 1.135 124 N HN -0.204 7.958 8.380 0.008 0.223 0.565 125 S N -1.407 114.395 115.700 0.170 0.000 2.549 125 S HA -0.108 4.452 4.470 0.149 0.000 0.279 125 S C -0.496 174.282 174.600 0.296 0.000 1.321 125 S CA 0.573 58.886 58.200 0.189 0.000 1.054 125 S CB 0.595 63.878 63.200 0.138 0.000 0.899 125 S HN -0.541 7.784 8.310 0.162 0.082 0.497 126 L N 6.160 127.538 121.223 0.259 0.000 2.500 126 L HA -0.160 4.203 4.340 0.038 0.000 0.272 126 L C -0.535 176.387 176.870 0.086 0.000 1.149 126 L CA 1.000 55.917 54.840 0.129 0.000 0.897 126 L CB -0.171 41.932 42.059 0.073 0.000 1.178 126 L HN 0.457 8.811 8.230 0.207 0.000 0.473 127 L N 5.582 126.854 121.223 0.082 0.000 2.145 127 L HA 0.109 4.511 4.340 0.103 0.000 0.201 127 L C -0.379 176.616 176.870 0.208 0.000 1.075 127 L CA 2.110 57.021 54.840 0.118 0.000 0.773 127 L CB 1.042 43.162 42.059 0.101 0.000 0.936 127 L HN 0.741 8.995 8.230 0.040 0.000 0.451 128 F N -5.568 114.371 119.950 -0.020 0.000 2.807 128 F HA 0.213 4.725 4.527 -0.024 0.000 0.316 128 F C -2.646 173.205 175.800 0.086 0.000 1.162 128 F CA -0.024 57.968 58.000 -0.013 0.000 0.910 128 F CB 4.040 42.961 39.000 -0.131 0.000 1.314 128 F HN -0.732 7.671 8.300 0.171 0.000 0.454 129 T N 2.197 116.607 114.554 -0.241 0.000 2.885 129 T HA 0.730 5.297 4.350 0.019 -0.205 0.322 129 T C -2.337 172.246 174.700 -0.194 0.000 1.387 129 T CA -1.473 60.529 62.100 -0.162 0.000 1.041 129 T CB 1.175 69.854 68.868 -0.315 0.000 1.287 129 T HN -0.002 7.587 8.240 -1.085 0.000 0.491 130 E N 3.375 123.503 120.200 -0.119 0.000 2.433 130 E HA 0.391 4.690 4.350 -0.086 0.000 0.278 130 E C -1.565 174.968 176.600 -0.111 0.000 0.976 130 E CA -1.940 54.431 56.400 -0.049 0.000 0.793 130 E CB 3.336 33.117 29.700 0.135 0.000 1.311 130 E HN 0.247 8.477 8.360 -0.217 0.000 0.460 131 S N 1.062 116.720 115.700 -0.070 0.000 2.545 131 S HA 0.490 5.110 4.470 -0.094 -0.206 0.275 131 S C 0.961 175.556 174.600 -0.008 0.000 1.299 131 S CA -0.368 57.796 58.200 -0.061 0.000 1.048 131 S CB 0.515 63.683 63.200 -0.054 0.000 0.938 131 S HN 0.396 8.676 8.310 -0.050 0.000 0.496 132 I N 2.576 123.164 120.570 0.029 0.000 2.366 132 I HA -0.051 4.229 4.170 0.185 0.000 0.302 132 I C -0.567 175.564 176.117 0.024 0.000 1.194 132 I CA -0.394 60.995 61.300 0.147 0.000 1.667 132 I CB -2.507 35.666 38.000 0.289 0.000 1.501 132 I HN -0.055 8.159 8.210 0.007 0.000 0.776 133 Q N 0.000 119.742 119.800 -0.097 0.000 2.315 133 Q HA 0.000 4.066 4.340 -0.456 0.000 0.214 133 Q CA 0.000 55.658 55.803 -0.242 0.000 1.022 133 Q CB 0.000 28.651 28.738 -0.146 0.000 1.108 133 Q HN 0.000 8.196 8.270 -0.045 0.047 0.481