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 2jrk_1_A DATA FIRST_RESID 6 DATA SEQUENCE KKDDFRNEFD HLLIEQANHA IEKGEHQLLY LQHQLDELNE NKSKELQEKI DATA SEQUENCE IRELDVVCAM IEGAQGALER ELKRTDLNIL ERFNYEEAQT LSKILLKDLK DATA SEQUENCE ETEQKVKDIQ TQ 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 6 K HA 0.000 4.331 4.320 0.019 0.000 0.191 6 K C 0.000 176.605 176.600 0.009 0.000 0.988 6 K CA 0.000 56.297 56.287 0.016 0.000 0.838 6 K CB 0.000 32.515 32.500 0.025 0.000 1.064 7 K N -0.272 120.137 120.400 0.015 0.000 2.439 7 K HA 0.667 4.972 4.320 -0.025 0.000 0.260 7 K C -1.786 174.812 176.600 -0.004 0.000 1.032 7 K CA -0.784 55.499 56.287 -0.006 0.000 0.882 7 K CB 2.727 35.223 32.500 -0.006 0.000 1.420 7 K HN 0.504 8.773 8.250 0.032 0.000 0.455 8 D N -0.269 120.075 120.400 -0.092 0.000 2.717 8 D HA 0.179 4.781 4.640 -0.065 0.000 0.223 8 D C -2.161 173.919 176.300 -0.368 0.000 1.240 8 D CA 0.238 54.077 54.000 -0.268 0.000 0.801 8 D CB 1.614 42.109 40.800 -0.509 0.000 1.556 8 D HN -0.024 8.284 8.370 -0.104 0.000 0.462 9 D N 0.956 121.096 120.400 -0.434 0.000 3.118 9 D HA 0.130 4.602 4.640 -0.280 0.000 0.259 9 D C -1.874 174.386 176.300 -0.067 0.000 1.292 9 D CA 0.465 54.330 54.000 -0.225 0.000 0.784 9 D CB 0.461 41.231 40.800 -0.049 0.000 1.413 9 D HN 0.273 8.382 8.370 -0.435 0.000 0.583 10 F N -1.810 118.148 119.950 0.013 0.000 2.711 10 F HA 0.258 4.804 4.527 0.032 0.000 0.313 10 F C -2.035 173.767 175.800 0.004 0.000 1.141 10 F CA -1.394 56.617 58.000 0.018 0.000 0.941 10 F CB 1.274 40.284 39.000 0.017 0.000 1.349 10 F HN -0.631 7.179 8.300 -0.817 0.000 0.464 11 R N 1.640 122.308 120.500 0.280 0.000 2.164 11 R HA -0.250 4.156 4.340 0.110 0.000 0.342 11 R C -1.716 174.612 176.300 0.047 0.000 1.144 11 R CA 0.276 56.469 56.100 0.156 0.000 1.018 11 R CB -0.610 29.826 30.300 0.228 0.000 2.924 11 R HN 0.245 8.691 8.270 0.294 0.000 0.497 12 N N 3.081 121.777 118.700 -0.006 0.000 2.242 12 N HA 0.149 4.882 4.740 -0.012 0.000 0.292 12 N C -1.939 173.540 175.510 -0.052 0.000 1.125 12 N CA -0.646 52.384 53.050 -0.034 0.000 0.783 12 N CB 2.380 40.831 38.487 -0.060 0.000 1.558 12 N HN -0.043 8.323 8.380 -0.024 0.000 0.472 13 E N 2.285 122.485 120.200 0.001 0.000 2.260 13 E HA 0.387 4.710 4.350 -0.045 0.000 0.266 13 E C -1.653 175.021 176.600 0.124 0.000 0.887 13 E CA -0.328 56.079 56.400 0.012 0.000 0.777 13 E CB 1.469 31.178 29.700 0.015 0.000 1.205 13 E HN 0.285 8.662 8.360 0.028 0.000 0.414 14 F N 3.597 123.469 119.950 -0.130 0.000 2.779 14 F HA 0.040 4.513 4.527 -0.089 0.000 0.316 14 F C -1.585 174.098 175.800 -0.194 0.000 1.164 14 F CA -0.152 57.776 58.000 -0.119 0.000 0.924 14 F CB 1.913 40.879 39.000 -0.057 0.000 1.348 14 F HN -0.042 8.271 8.300 0.021 0.000 0.467 15 D N 0.962 120.778 120.400 -0.973 0.000 10.912 15 D HA -0.187 4.032 4.640 -0.702 0.000 0.354 15 D C -2.003 173.912 176.300 -0.642 0.000 3.124 15 D CA 0.913 54.537 54.000 -0.626 0.000 2.650 15 D CB 0.414 41.092 40.800 -0.205 0.000 1.178 15 D HN 0.029 7.007 8.370 -2.321 0.000 0.937 16 H N -1.750 117.224 119.070 -0.161 0.000 2.990 16 H HA 0.436 5.068 4.556 0.127 0.000 0.343 16 H C -0.476 174.815 175.328 -0.062 0.000 1.270 16 H CA -0.435 55.574 56.048 -0.065 0.000 1.118 16 H CB 2.902 32.546 29.762 -0.197 0.000 1.861 16 H HN 0.075 8.286 8.280 -0.116 0.000 0.544 17 L N 0.070 121.354 121.223 0.103 0.000 2.301 17 L HA 0.286 4.635 4.340 0.015 0.000 0.264 17 L C -0.687 176.167 176.870 -0.027 0.000 1.016 17 L CA -0.520 54.348 54.840 0.047 0.000 0.821 17 L CB 2.047 44.166 42.059 0.100 0.000 1.346 17 L HN 0.300 8.596 8.230 0.109 0.000 0.429 18 L N 3.499 124.709 121.223 -0.022 0.000 2.589 18 L HA 0.388 4.688 4.340 -0.068 0.000 0.244 18 L C -1.157 175.701 176.870 -0.019 0.000 1.159 18 L CA 0.305 55.121 54.840 -0.039 0.000 1.074 18 L CB -1.597 40.441 42.059 -0.036 0.000 1.391 18 L HN 0.290 8.515 8.230 -0.008 0.000 0.423 19 I N -0.217 120.346 120.570 -0.011 0.000 3.434 19 I HA 0.173 4.343 4.170 -0.000 0.000 0.317 19 I C -1.384 174.742 176.117 0.014 0.000 1.230 19 I CA -1.740 59.566 61.300 0.009 0.000 0.918 19 I CB 3.472 41.488 38.000 0.027 0.000 1.337 19 I HN -0.452 7.741 8.210 -0.028 0.000 0.482 20 E N 0.749 120.963 120.200 0.023 0.000 2.481 20 E HA -0.147 4.207 4.350 0.007 0.000 0.263 20 E C 0.580 177.213 176.600 0.055 0.000 0.992 20 E CA 0.773 57.188 56.400 0.025 0.000 0.938 20 E CB 0.774 30.491 29.700 0.028 0.000 0.933 20 E HN 0.004 8.377 8.360 0.022 0.000 0.453 21 Q N 4.463 124.289 119.800 0.043 0.000 2.234 21 Q HA -0.386 4.048 4.340 0.158 0.000 0.206 21 Q C 1.861 177.920 176.000 0.098 0.000 0.980 21 Q CA 4.316 60.173 55.803 0.090 0.000 0.869 21 Q CB -0.035 28.731 28.738 0.046 0.000 0.912 21 Q HN 0.785 9.061 8.270 0.010 0.000 0.436 22 A N -0.806 122.049 122.820 0.059 0.000 1.877 22 A HA -0.329 4.014 4.320 0.037 0.000 0.216 22 A C 1.734 179.339 177.584 0.036 0.000 1.186 22 A CA 3.435 55.497 52.037 0.041 0.000 0.620 22 A CB -0.835 18.182 19.000 0.029 0.000 0.822 22 A HN 0.300 8.463 8.150 0.047 0.015 0.443 23 N N -2.440 116.287 118.700 0.045 0.000 2.142 23 N HA -0.400 4.352 4.740 0.019 0.000 0.186 23 N C 1.488 177.033 175.510 0.059 0.000 1.023 23 N CA 4.500 57.574 53.050 0.040 0.000 0.852 23 N CB -0.379 38.130 38.487 0.037 0.000 0.998 23 N HN -0.440 7.969 8.380 0.049 0.000 0.424 24 H N 1.535 120.609 119.070 0.006 0.000 2.387 24 H HA -0.320 4.241 4.556 0.009 0.000 0.299 24 H C 1.656 176.996 175.328 0.022 0.000 1.099 24 H CA 3.774 59.831 56.048 0.014 0.000 1.315 24 H CB 0.457 30.233 29.762 0.023 0.000 1.380 24 H HN 0.471 8.754 8.280 0.182 0.107 0.513 25 A N -0.562 122.191 122.820 -0.111 0.000 1.873 25 A HA -0.269 3.886 4.320 -0.275 0.000 0.215 25 A C 1.962 179.479 177.584 -0.111 0.000 1.186 25 A CA 3.345 55.294 52.037 -0.148 0.000 0.616 25 A CB -0.225 18.758 19.000 -0.027 0.000 0.823 25 A HN 0.103 8.100 8.150 0.045 0.180 0.442 26 I N -4.147 116.390 120.570 -0.054 0.000 2.252 26 I HA -0.455 3.696 4.170 -0.032 0.000 0.245 26 I C 1.496 177.593 176.117 -0.034 0.000 1.102 26 I CA 3.334 64.613 61.300 -0.034 0.000 1.385 26 I CB -0.470 37.521 38.000 -0.015 0.000 1.064 26 I HN -0.040 8.152 8.210 -0.030 0.000 0.414 27 E N 1.221 121.397 120.200 -0.041 0.000 2.031 27 E HA -0.394 3.956 4.350 -0.000 0.000 0.193 27 E C 2.171 178.758 176.600 -0.022 0.000 0.994 27 E CA 3.473 59.858 56.400 -0.025 0.000 0.800 27 E CB -0.380 29.310 29.700 -0.016 0.000 0.752 27 E HN 0.300 8.529 8.360 -0.040 0.107 0.447 28 K N -0.673 119.650 120.400 -0.128 0.000 2.002 28 K HA -0.312 4.025 4.320 0.029 0.000 0.209 28 K C 2.273 178.852 176.600 -0.035 0.000 1.048 28 K CA 3.395 59.616 56.287 -0.111 0.000 0.930 28 K CB -0.225 32.050 32.500 -0.375 0.000 0.714 28 K HN 0.274 8.261 8.250 -0.244 0.116 0.438 29 G N -1.629 107.128 108.800 -0.071 0.000 2.446 29 G HA2 -0.335 3.605 3.960 -0.034 0.000 0.217 29 G HA3 -0.335 3.652 3.960 -0.038 -0.050 0.217 29 G C 1.700 176.602 174.900 0.003 0.000 1.168 29 G CA 2.282 47.362 45.100 -0.033 0.000 0.771 29 G HN 0.283 8.389 8.290 -0.123 0.110 0.551 30 E N 1.960 122.172 120.200 0.019 0.000 2.072 30 E HA -0.248 4.191 4.350 0.023 -0.075 0.190 30 E C 2.324 178.970 176.600 0.076 0.000 0.982 30 E CA 2.786 59.208 56.400 0.037 0.000 0.803 30 E CB -0.261 29.459 29.700 0.033 0.000 0.755 30 E HN 0.086 8.342 8.360 0.006 0.108 0.453 31 H N 0.966 120.038 119.070 0.003 0.000 2.353 31 H HA -0.295 4.280 4.556 0.032 0.000 0.300 31 H C 2.366 177.740 175.328 0.077 0.000 1.090 31 H CA 3.489 59.556 56.048 0.031 0.000 1.327 31 H CB 0.081 29.856 29.762 0.022 0.000 1.383 31 H HN 0.060 8.442 8.280 0.171 0.000 0.508 32 Q N -0.819 118.959 119.800 -0.036 0.000 2.245 32 Q HA -0.189 4.105 4.340 -0.076 0.000 0.201 32 Q C 2.420 178.424 176.000 0.007 0.000 0.955 32 Q CA 2.769 58.545 55.803 -0.045 0.000 0.870 32 Q CB -0.198 28.520 28.738 -0.033 0.000 0.945 32 Q HN 0.397 8.589 8.270 0.057 0.111 0.461 33 L N 0.470 121.698 121.223 0.008 0.000 2.042 33 L HA -0.411 3.941 4.340 0.021 0.000 0.210 33 L C 1.897 178.777 176.870 0.017 0.000 1.076 33 L CA 3.524 58.373 54.840 0.016 0.000 0.749 33 L CB -0.168 41.898 42.059 0.012 0.000 0.893 33 L HN 0.181 8.235 8.230 0.009 0.182 0.432 34 L N -3.734 117.487 121.223 -0.003 0.000 2.131 34 L HA -0.366 3.966 4.340 -0.014 0.000 0.210 34 L C 1.886 178.735 176.870 -0.035 0.000 1.092 34 L CA 2.796 57.620 54.840 -0.026 0.000 0.759 34 L CB -0.090 41.943 42.059 -0.042 0.000 0.903 34 L HN -0.621 7.606 8.230 -0.006 0.000 0.435 35 Y N -2.439 117.782 120.300 -0.131 0.000 2.286 35 Y HA -0.278 4.225 4.550 -0.079 0.000 0.293 35 Y C 2.153 178.049 175.900 -0.005 0.000 1.124 35 Y CA 2.228 60.270 58.100 -0.097 0.000 1.178 35 Y CB 0.525 38.883 38.460 -0.171 0.000 1.010 35 Y HN -0.880 7.302 8.280 0.030 0.117 0.536 36 L N -0.244 121.092 121.223 0.188 0.000 2.191 36 L HA -0.405 4.026 4.340 0.151 0.000 0.212 36 L C 1.729 178.657 176.870 0.096 0.000 1.103 36 L CA 2.576 57.491 54.840 0.125 0.000 0.769 36 L CB -0.419 41.676 42.059 0.061 0.000 0.908 36 L HN 0.628 8.826 8.230 0.137 0.115 0.438 37 Q N -2.686 117.158 119.800 0.075 0.000 2.297 37 Q HA -0.417 3.937 4.340 0.024 0.000 0.208 37 Q C 2.187 178.226 176.000 0.065 0.000 0.981 37 Q CA 2.886 58.716 55.803 0.046 0.000 0.876 37 Q CB -0.245 28.507 28.738 0.023 0.000 0.921 37 Q HN -0.423 7.869 8.270 0.067 0.018 0.446 38 H N -0.597 118.488 119.070 0.024 0.000 2.470 38 H HA -0.095 4.465 4.556 0.008 0.000 0.289 38 H C 1.686 177.050 175.328 0.060 0.000 1.033 38 H CA 2.779 58.848 56.048 0.035 0.000 1.331 38 H CB 0.495 30.284 29.762 0.044 0.000 1.414 38 H HN -0.054 8.207 8.280 0.226 0.155 0.545 39 Q N -0.135 119.742 119.800 0.128 0.000 2.226 39 Q HA -0.367 4.019 4.340 0.077 0.000 0.204 39 Q C 1.801 177.781 176.000 -0.034 0.000 0.975 39 Q CA 3.391 59.229 55.803 0.059 0.000 0.866 39 Q CB -0.401 28.387 28.738 0.083 0.000 0.915 39 Q HN -0.561 7.704 8.270 0.192 0.120 0.440 40 L N -2.479 118.720 121.223 -0.039 0.000 2.042 40 L HA -0.357 3.947 4.340 -0.060 0.000 0.210 40 L C 1.623 178.434 176.870 -0.098 0.000 1.076 40 L CA 3.726 58.529 54.840 -0.062 0.000 0.749 40 L CB -1.388 40.645 42.059 -0.043 0.000 0.893 40 L HN -0.333 7.881 8.230 -0.007 0.012 0.432 41 D N -1.130 119.174 120.400 -0.160 0.000 2.149 41 D HA -0.244 4.482 4.640 -0.133 -0.165 0.201 41 D C 2.112 178.305 176.300 -0.178 0.000 0.972 41 D CA 3.372 57.252 54.000 -0.199 0.000 0.835 41 D CB 0.220 40.824 40.800 -0.327 0.000 0.966 41 D HN -0.490 7.656 8.370 -0.185 0.112 0.476 42 E N 0.913 121.003 120.200 -0.183 0.000 2.058 42 E HA -0.307 4.012 4.350 -0.051 0.000 0.194 42 E C 2.089 178.649 176.600 -0.065 0.000 0.997 42 E CA 2.492 58.849 56.400 -0.072 0.000 0.801 42 E CB -0.622 29.090 29.700 0.021 0.000 0.746 42 E HN -0.398 7.816 8.360 -0.244 0.000 0.450 43 L N -1.487 119.677 121.223 -0.098 0.000 2.156 43 L HA -0.146 4.114 4.340 -0.134 0.000 0.208 43 L C 1.137 177.958 176.870 -0.081 0.000 1.095 43 L CA 1.848 56.620 54.840 -0.114 0.000 0.770 43 L CB -0.289 41.690 42.059 -0.132 0.000 0.914 43 L HN -0.192 7.979 8.230 -0.099 0.000 0.439 44 N N -0.096 118.559 118.700 -0.074 0.000 2.205 44 N HA -0.437 4.271 4.740 -0.053 0.000 0.186 44 N C 1.415 176.898 175.510 -0.045 0.000 1.015 44 N CA 3.542 56.558 53.050 -0.058 0.000 0.862 44 N CB -0.206 38.246 38.487 -0.058 0.000 0.986 44 N HN 0.219 8.363 8.380 -0.085 0.186 0.429 45 E N -3.670 116.505 120.200 -0.042 0.000 2.338 45 E HA -0.189 4.148 4.350 -0.022 0.000 0.197 45 E C 0.736 177.325 176.600 -0.019 0.000 1.007 45 E CA 1.509 57.894 56.400 -0.024 0.000 0.849 45 E CB -0.334 29.358 29.700 -0.014 0.000 0.774 45 E HN -0.577 7.741 8.360 -0.052 0.011 0.506 46 N N -1.332 117.349 118.700 -0.031 0.000 2.349 46 N HA -0.007 4.724 4.740 -0.016 0.000 0.180 46 N C 0.598 176.088 175.510 -0.033 0.000 1.024 46 N CA 1.710 54.742 53.050 -0.031 0.000 0.869 46 N CB 1.679 40.135 38.487 -0.053 0.000 1.022 46 N HN -0.178 7.997 8.380 -0.045 0.178 0.433 47 K N -0.868 119.506 120.400 -0.042 0.000 2.522 47 K HA -0.012 4.288 4.320 -0.032 0.000 0.194 47 K C 0.955 177.538 176.600 -0.028 0.000 1.026 47 K CA 0.158 56.423 56.287 -0.036 0.000 1.119 47 K CB -0.932 31.541 32.500 -0.044 0.000 0.856 47 K HN -0.141 8.078 8.250 -0.052 0.000 0.513 48 S N 0.029 115.714 115.700 -0.025 0.000 3.399 48 S HA -0.192 4.276 4.470 -0.023 -0.012 0.267 48 S C -0.431 174.159 174.600 -0.016 0.000 1.088 48 S CA 1.350 59.538 58.200 -0.021 0.000 1.306 48 S CB -1.127 62.063 63.200 -0.018 0.000 1.601 48 S HN -0.273 7.919 8.310 -0.026 0.102 0.558 49 K N 4.191 124.581 120.400 -0.017 0.000 2.606 49 K HA 0.147 4.460 4.320 -0.012 0.000 0.199 49 K C -0.557 176.036 176.600 -0.013 0.000 1.403 49 K CA 1.082 57.361 56.287 -0.014 0.000 1.011 49 K CB 1.618 34.109 32.500 -0.014 0.000 1.623 49 K HN -0.010 8.202 8.250 -0.019 0.026 0.512 50 E N -1.172 119.019 120.200 -0.014 0.000 3.769 50 E HA 0.009 4.352 4.350 -0.012 0.000 0.265 50 E C -0.379 176.212 176.600 -0.015 0.000 1.260 50 E CA 0.445 56.837 56.400 -0.013 0.000 1.835 50 E CB 0.722 30.415 29.700 -0.012 0.000 1.819 50 E HN -0.161 8.189 8.360 -0.017 0.000 0.824 51 L N -1.549 119.665 121.223 -0.016 0.000 2.786 51 L HA 0.118 4.449 4.340 -0.016 0.000 0.250 51 L C 1.212 178.069 176.870 -0.022 0.000 1.151 51 L CA 0.323 55.152 54.840 -0.018 0.000 0.910 51 L CB -2.121 39.927 42.059 -0.017 0.000 1.082 51 L HN -0.018 8.202 8.230 -0.016 0.000 0.433 52 Q N 0.501 120.288 119.800 -0.023 0.000 2.197 52 Q HA -0.335 3.986 4.340 -0.032 0.000 0.207 52 Q C 0.687 176.670 176.000 -0.028 0.000 0.984 52 Q CA 2.630 58.416 55.803 -0.027 0.000 0.869 52 Q CB -0.217 28.506 28.738 -0.025 0.000 0.906 52 Q HN -0.131 7.991 8.270 -0.020 0.136 0.426 53 E N -4.811 115.375 120.200 -0.023 0.000 2.526 53 E HA 0.193 4.528 4.350 -0.026 0.000 0.208 53 E C 0.046 176.634 176.600 -0.019 0.000 0.997 53 E CA -0.390 55.997 56.400 -0.022 0.000 0.961 53 E CB 0.364 30.054 29.700 -0.018 0.000 1.030 53 E HN -0.197 8.133 8.360 -0.020 0.017 0.483 54 K N -1.195 119.194 120.400 -0.019 0.000 2.225 54 K HA 0.053 4.365 4.320 -0.014 0.000 0.204 54 K C 1.512 178.102 176.600 -0.018 0.000 1.047 54 K CA 0.456 56.733 56.287 -0.016 0.000 0.970 54 K CB 1.297 33.788 32.500 -0.015 0.000 0.939 54 K HN -0.382 7.652 8.250 -0.020 0.204 0.472 55 I N 1.699 122.257 120.570 -0.021 0.000 2.394 55 I HA -0.302 3.857 4.170 -0.019 0.000 0.251 55 I C 1.065 177.168 176.117 -0.024 0.000 1.136 55 I CA 1.939 63.226 61.300 -0.022 0.000 1.425 55 I CB 0.042 38.026 38.000 -0.025 0.000 1.079 55 I HN 0.273 8.359 8.210 -0.022 0.112 0.425 56 I N 0.315 120.868 120.570 -0.027 0.000 2.194 56 I HA -0.580 3.573 4.170 -0.029 0.000 0.246 56 I C 0.675 176.781 176.117 -0.019 0.000 1.093 56 I CA 3.927 65.211 61.300 -0.027 0.000 1.355 56 I CB -0.068 37.911 38.000 -0.035 0.000 1.046 56 I HN 0.039 8.231 8.210 -0.029 0.000 0.413 57 R N -2.213 118.277 120.500 -0.017 0.000 2.127 57 R HA -0.129 4.204 4.340 -0.011 0.000 0.217 57 R C 2.869 179.162 176.300 -0.011 0.000 1.074 57 R CA 1.790 57.882 56.100 -0.013 0.000 0.991 57 R CB -0.690 29.603 30.300 -0.012 0.000 0.895 57 R HN -0.479 7.662 8.270 -0.018 0.119 0.450 58 E N 0.882 121.074 120.200 -0.012 0.000 2.072 58 E HA -0.251 4.093 4.350 -0.009 0.000 0.191 58 E C 2.376 178.970 176.600 -0.010 0.000 0.985 58 E CA 3.235 59.629 56.400 -0.011 0.000 0.801 58 E CB -0.067 29.626 29.700 -0.012 0.000 0.750 58 E HN 0.068 8.241 8.360 -0.014 0.178 0.452 59 L N -1.421 119.794 121.223 -0.012 0.000 2.179 59 L HA -0.221 4.114 4.340 -0.009 0.000 0.208 59 L C 1.235 178.101 176.870 -0.007 0.000 1.096 59 L CA 2.147 56.981 54.840 -0.010 0.000 0.779 59 L CB -0.043 42.008 42.059 -0.014 0.000 0.922 59 L HN 0.282 8.503 8.230 -0.015 0.000 0.443 60 D N -0.146 120.250 120.400 -0.007 0.000 2.149 60 D HA -0.370 4.268 4.640 -0.002 0.000 0.198 60 D C 1.695 177.993 176.300 -0.004 0.000 0.990 60 D CA 3.544 57.542 54.000 -0.004 0.000 0.839 60 D CB -0.216 40.580 40.800 -0.006 0.000 0.948 60 D HN -0.429 7.935 8.370 -0.010 0.000 0.460 61 V N 0.355 120.266 119.914 -0.005 0.000 2.295 61 V HA -0.347 3.771 4.120 -0.004 0.000 0.246 61 V C 2.011 178.102 176.094 -0.004 0.000 1.049 61 V CA 3.942 66.239 62.300 -0.005 0.000 1.024 61 V CB -0.178 31.642 31.823 -0.006 0.000 0.648 61 V HN 0.005 7.995 8.190 -0.007 0.196 0.447 62 V N -1.649 118.263 119.914 -0.004 0.000 2.548 62 V HA -0.268 3.850 4.120 -0.003 0.000 0.249 62 V C 1.541 177.634 176.094 -0.002 0.000 1.055 62 V CA 3.492 65.790 62.300 -0.003 0.000 1.065 62 V CB -1.229 30.592 31.823 -0.004 0.000 0.681 62 V HN -0.201 7.986 8.190 -0.005 0.000 0.462 63 C N 1.668 120.967 119.300 -0.001 0.000 2.413 63 C HA -0.517 3.943 4.460 0.001 0.000 0.278 63 C C 1.538 176.529 174.990 0.001 0.000 1.224 63 C CA 4.680 63.699 59.018 0.001 0.000 1.732 63 C CB -0.209 27.533 27.740 0.002 0.000 2.050 63 C HN 0.154 8.383 8.230 -0.002 0.000 0.463 64 A N -1.080 121.740 122.820 0.000 0.000 1.969 64 A HA -0.329 3.993 4.320 0.002 0.000 0.218 64 A C 1.750 179.334 177.584 0.000 0.000 1.169 64 A CA 2.993 55.030 52.037 0.001 0.000 0.635 64 A CB -0.830 18.169 19.000 -0.000 0.000 0.810 64 A HN 0.530 8.569 8.150 -0.001 0.111 0.445 65 M N -0.826 118.773 119.600 -0.001 0.000 2.132 65 M HA -0.324 4.155 4.480 -0.001 0.000 0.263 65 M C 2.100 178.400 176.300 -0.001 0.000 1.065 65 M CA 3.504 58.803 55.300 -0.001 0.000 1.122 65 M CB 0.383 32.982 32.600 -0.002 0.000 1.365 65 M HN -0.546 7.744 8.290 -0.001 0.000 0.411 66 I N -0.899 119.670 120.570 -0.001 0.000 2.439 66 I HA -0.433 3.736 4.170 -0.001 0.000 0.251 66 I C 1.511 177.628 176.117 0.000 0.000 1.139 66 I CA 2.408 63.708 61.300 -0.001 0.000 1.438 66 I CB -0.011 37.989 38.000 -0.001 0.000 1.085 66 I HN 0.158 8.262 8.210 -0.001 0.106 0.427 67 E N 0.221 120.422 120.200 0.002 0.000 2.118 67 E HA -0.319 4.397 4.350 0.005 -0.363 0.195 67 E C 2.431 179.032 176.600 0.002 0.000 0.992 67 E CA 2.855 59.258 56.400 0.004 0.000 0.804 67 E CB -0.388 29.316 29.700 0.006 0.000 0.741 67 E HN 0.237 8.492 8.360 0.002 0.106 0.458 68 G N -3.128 105.672 108.800 0.001 0.000 2.448 68 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 68 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.219 68 G C 0.658 175.557 174.900 -0.002 0.000 1.127 68 G CA 1.440 46.540 45.100 -0.000 0.000 0.766 68 G HN -0.386 7.819 8.290 0.001 0.086 0.552 69 A N 0.523 123.341 122.820 -0.003 0.000 1.969 69 A HA -0.179 4.138 4.320 -0.005 0.000 0.218 69 A C 2.101 179.682 177.584 -0.006 0.000 1.169 69 A CA 2.503 54.537 52.037 -0.004 0.000 0.635 69 A CB -0.609 18.389 19.000 -0.004 0.000 0.810 69 A HN -0.450 7.551 8.150 -0.002 0.147 0.445 70 Q N -0.492 119.305 119.800 -0.004 0.000 2.167 70 Q HA -0.277 4.058 4.340 -0.008 0.000 0.202 70 Q C 2.311 178.308 176.000 -0.005 0.000 0.970 70 Q CA 2.724 58.524 55.803 -0.005 0.000 0.855 70 Q CB -0.393 28.343 28.738 -0.002 0.000 0.911 70 Q HN -0.470 7.798 8.270 -0.002 0.000 0.438 71 G N -2.134 106.664 108.800 -0.003 0.000 2.442 71 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.219 71 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.219 71 G C 0.443 175.340 174.900 -0.006 0.000 1.141 71 G CA 2.026 47.124 45.100 -0.003 0.000 0.763 71 G HN -0.427 7.778 8.290 -0.002 0.084 0.554 72 A N 0.911 123.727 122.820 -0.007 0.000 1.929 72 A HA -0.024 4.291 4.320 -0.008 0.000 0.216 72 A C 1.861 179.437 177.584 -0.013 0.000 1.176 72 A CA 2.350 54.382 52.037 -0.009 0.000 0.628 72 A CB -0.766 18.229 19.000 -0.009 0.000 0.816 72 A HN -0.875 7.166 8.150 -0.006 0.106 0.444 73 L N -1.123 120.091 121.223 -0.014 0.000 2.131 73 L HA -0.296 4.030 4.340 -0.024 0.000 0.210 73 L C 1.664 178.523 176.870 -0.018 0.000 1.092 73 L CA 2.626 57.455 54.840 -0.019 0.000 0.759 73 L CB -0.913 41.134 42.059 -0.020 0.000 0.903 73 L HN -0.451 7.689 8.230 -0.012 0.083 0.435 74 E N -2.617 117.575 120.200 -0.012 0.000 2.153 74 E HA -0.333 4.010 4.350 -0.011 0.000 0.194 74 E C 2.548 179.142 176.600 -0.011 0.000 0.988 74 E CA 2.766 59.160 56.400 -0.010 0.000 0.811 74 E CB -0.838 28.858 29.700 -0.006 0.000 0.746 74 E HN -0.094 8.260 8.360 -0.010 0.000 0.466 75 R N -1.772 118.721 120.500 -0.011 0.000 2.090 75 R HA -0.115 4.219 4.340 -0.009 0.000 0.228 75 R C 2.666 178.957 176.300 -0.014 0.000 1.110 75 R CA 2.286 58.380 56.100 -0.011 0.000 0.973 75 R CB 0.009 30.304 30.300 -0.009 0.000 0.869 75 R HN -0.617 7.530 8.270 -0.011 0.117 0.440 76 E N 1.659 121.848 120.200 -0.019 0.000 2.153 76 E HA -0.270 4.065 4.350 -0.025 0.000 0.194 76 E C 1.997 178.580 176.600 -0.029 0.000 0.988 76 E CA 2.754 59.138 56.400 -0.027 0.000 0.811 76 E CB -0.171 29.508 29.700 -0.035 0.000 0.746 76 E HN -0.570 7.700 8.360 -0.019 0.079 0.466 77 L N -1.631 119.577 121.223 -0.025 0.000 2.261 77 L HA -0.250 4.199 4.340 -0.029 -0.127 0.216 77 L C 1.048 177.908 176.870 -0.016 0.000 1.114 77 L CA 2.945 57.772 54.840 -0.022 0.000 0.777 77 L CB -0.005 42.044 42.059 -0.016 0.000 0.910 77 L HN 0.169 8.385 8.230 -0.023 0.000 0.440 78 K N -4.005 116.387 120.400 -0.013 0.000 2.228 78 K HA -0.194 4.122 4.320 -0.007 0.000 0.202 78 K C 1.991 178.586 176.600 -0.009 0.000 1.051 78 K CA 2.327 58.609 56.287 -0.009 0.000 0.960 78 K CB -0.179 32.316 32.500 -0.007 0.000 0.743 78 K HN -0.719 7.379 8.250 -0.014 0.144 0.458 79 R N -2.628 117.864 120.500 -0.014 0.000 2.119 79 R HA -0.094 4.240 4.340 -0.009 0.000 0.222 79 R C 1.218 177.508 176.300 -0.017 0.000 1.088 79 R CA 1.777 57.869 56.100 -0.014 0.000 0.984 79 R CB 0.946 31.235 30.300 -0.018 0.000 0.884 79 R HN -0.404 7.742 8.270 -0.017 0.114 0.447 80 T N -2.620 111.919 114.554 -0.026 0.000 3.427 80 T HA 0.207 4.542 4.350 -0.024 0.000 0.306 80 T C -0.995 173.692 174.700 -0.023 0.000 1.733 80 T CA -2.094 59.985 62.100 -0.034 0.000 1.599 80 T CB 0.406 69.231 68.868 -0.072 0.000 0.964 80 T HN -0.168 8.055 8.240 -0.028 0.000 0.701 81 D N 3.854 124.249 120.400 -0.007 0.000 2.354 81 D HA -0.116 4.632 4.640 -0.003 -0.110 0.238 81 D C 0.752 177.057 176.300 0.007 0.000 1.250 81 D CA 0.905 54.905 54.000 -0.000 0.000 0.911 81 D CB 1.497 42.300 40.800 0.005 0.000 1.163 81 D HN -0.268 8.100 8.370 -0.004 0.000 0.456 82 L N 1.387 122.617 121.223 0.011 0.000 2.544 82 L HA -0.048 4.306 4.340 0.024 0.000 0.240 82 L C -0.900 175.987 176.870 0.028 0.000 1.421 82 L CA 1.208 56.060 54.840 0.020 0.000 1.206 82 L CB -2.172 39.896 42.059 0.016 0.000 1.463 82 L HN 0.451 8.686 8.230 0.008 0.000 0.437 83 N N 1.083 119.804 118.700 0.035 0.000 2.979 83 N HA 0.105 4.867 4.740 0.038 0.000 0.247 83 N C 1.119 176.667 175.510 0.063 0.000 1.012 83 N CA 0.892 53.967 53.050 0.041 0.000 1.061 83 N CB 1.371 39.877 38.487 0.032 0.000 1.677 83 N HN -0.015 8.297 8.380 0.033 0.087 0.558 84 I N -1.314 119.302 120.570 0.077 0.000 2.439 84 I HA -0.226 4.018 4.170 0.124 0.000 0.251 84 I C 1.493 177.717 176.117 0.179 0.000 1.139 84 I CA 2.170 63.548 61.300 0.131 0.000 1.438 84 I CB -0.430 37.662 38.000 0.155 0.000 1.085 84 I HN -0.408 7.838 8.210 0.060 0.000 0.427 85 L N -1.043 120.252 121.223 0.121 0.000 2.191 85 L HA -0.399 4.052 4.340 0.185 0.000 0.212 85 L C 2.244 179.195 176.870 0.135 0.000 1.103 85 L CA 2.711 57.625 54.840 0.124 0.000 0.769 85 L CB -1.137 40.949 42.059 0.044 0.000 0.908 85 L HN -0.481 7.794 8.230 0.074 0.000 0.438 86 E N -2.187 118.075 120.200 0.104 0.000 2.209 86 E HA -0.327 4.066 4.350 0.071 0.000 0.196 86 E C 1.304 177.977 176.600 0.121 0.000 0.993 86 E CA 2.591 59.045 56.400 0.089 0.000 0.819 86 E CB -0.379 29.360 29.700 0.066 0.000 0.745 86 E HN -0.235 8.153 8.360 0.090 0.025 0.477 87 R N -2.399 118.194 120.500 0.154 0.000 2.191 87 R HA 0.039 4.504 4.340 0.208 0.000 0.196 87 R C 2.055 178.486 176.300 0.217 0.000 0.991 87 R CA 1.407 57.611 56.100 0.173 0.000 1.075 87 R CB 1.045 31.403 30.300 0.098 0.000 1.040 87 R HN -0.496 7.729 8.270 0.158 0.140 0.526 88 F N 1.491 121.499 119.950 0.096 0.000 2.307 88 F HA -0.357 4.228 4.527 0.097 0.000 0.301 88 F C 0.853 176.713 175.800 0.101 0.000 1.076 88 F CA 2.810 60.864 58.000 0.090 0.000 1.383 88 F CB -0.052 38.980 39.000 0.054 0.000 1.055 88 F HN 0.508 9.009 8.300 0.334 0.000 0.526 89 N N 1.001 119.868 118.700 0.279 0.000 2.182 89 N HA -0.474 4.420 4.740 0.144 -0.067 0.192 89 N C 2.238 177.807 175.510 0.097 0.000 1.007 89 N CA 3.131 56.269 53.050 0.145 0.000 0.873 89 N CB -0.614 37.904 38.487 0.052 0.000 0.998 89 N HN 0.142 8.653 8.380 0.250 0.019 0.436 90 Y N -0.913 119.426 120.300 0.064 0.000 2.365 90 Y HA -0.312 4.254 4.550 0.027 0.000 0.287 90 Y C 1.523 177.449 175.900 0.043 0.000 1.162 90 Y CA 3.023 61.140 58.100 0.028 0.000 1.260 90 Y CB 0.086 38.534 38.460 -0.020 0.000 0.976 90 Y HN -0.483 7.980 8.280 0.343 0.023 0.548 91 E N -3.221 117.120 120.200 0.234 0.000 2.444 91 E HA 0.106 4.551 4.350 0.158 0.000 0.209 91 E C 0.942 177.686 176.600 0.239 0.000 0.806 91 E CA 0.448 56.976 56.400 0.213 0.000 1.240 91 E CB 1.771 31.588 29.700 0.195 0.000 1.238 91 E HN 0.258 8.637 8.360 0.284 0.152 0.591 92 E N 1.298 121.688 120.200 0.318 0.000 2.072 92 E HA -0.171 4.260 4.350 0.134 0.000 0.190 92 E C 1.705 178.363 176.600 0.098 0.000 0.982 92 E CA 3.159 59.668 56.400 0.181 0.000 0.803 92 E CB -0.027 29.755 29.700 0.135 0.000 0.755 92 E HN 0.585 9.102 8.360 0.449 0.113 0.453 93 A N -1.000 121.874 122.820 0.091 0.000 1.969 93 A HA -0.310 4.095 4.320 0.048 -0.056 0.218 93 A C 2.334 179.946 177.584 0.047 0.000 1.169 93 A CA 3.146 55.214 52.037 0.051 0.000 0.635 93 A CB -0.561 18.453 19.000 0.023 0.000 0.810 93 A HN -0.253 7.837 8.150 0.117 0.130 0.445 94 Q N -1.553 118.280 119.800 0.056 0.000 2.083 94 Q HA -0.331 4.033 4.340 0.040 0.000 0.198 94 Q C 2.489 178.520 176.000 0.052 0.000 0.969 94 Q CA 3.218 59.052 55.803 0.051 0.000 0.838 94 Q CB -0.035 28.738 28.738 0.059 0.000 0.900 94 Q HN -0.194 8.109 8.270 0.073 0.011 0.436 95 T N 2.243 116.835 114.554 0.063 0.000 2.777 95 T HA -0.304 4.074 4.350 0.045 0.000 0.266 95 T C 2.124 176.843 174.700 0.031 0.000 1.040 95 T CA 4.248 66.378 62.100 0.049 0.000 1.141 95 T CB -0.007 68.896 68.868 0.058 0.000 0.868 95 T HN 0.082 8.263 8.240 0.085 0.110 0.444 96 L N -0.304 120.935 121.223 0.027 0.000 2.141 96 L HA -0.149 4.195 4.340 0.007 0.000 0.209 96 L C 1.795 178.674 176.870 0.014 0.000 1.094 96 L CA 2.207 57.056 54.840 0.014 0.000 0.763 96 L CB -1.503 40.562 42.059 0.011 0.000 0.908 96 L HN 0.343 8.595 8.230 0.036 0.000 0.437 97 S N 0.739 116.455 115.700 0.027 0.000 2.370 97 S HA -0.452 4.031 4.470 0.022 0.000 0.226 97 S C 2.050 176.662 174.600 0.020 0.000 1.033 97 S CA 4.016 62.233 58.200 0.028 0.000 1.011 97 S CB -0.309 62.916 63.200 0.042 0.000 0.852 97 S HN 0.135 8.352 8.310 0.035 0.114 0.457 98 K N 1.434 121.848 120.400 0.023 0.000 2.147 98 K HA -0.282 4.049 4.320 0.019 0.000 0.205 98 K C 2.307 178.914 176.600 0.011 0.000 1.049 98 K CA 3.174 59.472 56.287 0.019 0.000 0.936 98 K CB -0.167 32.347 32.500 0.023 0.000 0.722 98 K HN -0.131 8.136 8.250 0.028 0.000 0.446 99 I N -0.734 119.840 120.570 0.007 0.000 2.163 99 I HA -0.362 3.809 4.170 0.002 0.000 0.243 99 I C 1.784 177.897 176.117 -0.006 0.000 1.085 99 I CA 2.640 63.940 61.300 -0.000 0.000 1.347 99 I CB -1.431 36.567 38.000 -0.003 0.000 1.044 99 I HN -0.247 7.868 8.210 0.010 0.101 0.408 100 L N 0.069 121.283 121.223 -0.015 0.000 2.046 100 L HA -0.169 4.155 4.340 -0.027 0.000 0.208 100 L C 2.114 178.977 176.870 -0.012 0.000 1.077 100 L CA 3.480 58.305 54.840 -0.026 0.000 0.747 100 L CB -0.390 41.633 42.059 -0.060 0.000 0.896 100 L HN -0.284 7.938 8.230 -0.014 0.000 0.432 101 L N -0.623 120.599 121.223 -0.001 0.000 2.109 101 L HA -0.301 4.043 4.340 0.006 0.000 0.207 101 L C 1.588 178.461 176.870 0.006 0.000 1.086 101 L CA 3.391 58.235 54.840 0.007 0.000 0.760 101 L CB -0.233 41.835 42.059 0.015 0.000 0.910 101 L HN -0.120 8.111 8.230 0.002 0.000 0.437 102 K N -0.058 120.345 120.400 0.005 0.000 2.063 102 K HA -0.452 3.871 4.320 0.006 0.000 0.208 102 K C 2.382 178.983 176.600 0.002 0.000 1.048 102 K CA 4.126 60.416 56.287 0.004 0.000 0.928 102 K CB -0.418 32.085 32.500 0.005 0.000 0.713 102 K HN 0.501 8.640 8.250 0.005 0.114 0.442 103 D N -0.853 119.547 120.400 -0.000 0.000 2.144 103 D HA -0.231 4.409 4.640 0.000 0.000 0.199 103 D C 2.225 178.526 176.300 0.001 0.000 0.984 103 D CA 3.239 57.239 54.000 -0.001 0.000 0.834 103 D CB -0.371 40.426 40.800 -0.003 0.000 0.955 103 D HN 0.084 8.347 8.370 -0.002 0.106 0.465 104 L N -1.305 119.918 121.223 0.001 0.000 1.988 104 L HA -0.282 4.060 4.340 0.004 0.000 0.207 104 L C 1.818 178.690 176.870 0.004 0.000 1.071 104 L CA 3.378 58.220 54.840 0.003 0.000 0.744 104 L CB -0.315 41.746 42.059 0.004 0.000 0.893 104 L HN -0.310 7.919 8.230 -0.001 0.000 0.433 105 K N -3.456 116.947 120.400 0.005 0.000 2.504 105 K HA -0.167 4.155 4.320 0.004 0.000 0.195 105 K C 1.618 178.219 176.600 0.001 0.000 1.036 105 K CA 1.686 57.975 56.287 0.004 0.000 0.984 105 K CB -0.690 31.814 32.500 0.007 0.000 0.788 105 K HN 0.277 8.423 8.250 0.006 0.107 0.488 106 E N -0.100 120.101 120.200 0.000 0.000 2.011 106 E HA -0.151 4.198 4.350 -0.003 0.000 0.191 106 E C 1.837 178.434 176.600 -0.004 0.000 0.979 106 E CA 3.143 59.542 56.400 -0.002 0.000 0.822 106 E CB 0.232 29.931 29.700 -0.001 0.000 0.782 106 E HN 0.193 8.425 8.360 0.001 0.129 0.459 107 T N 1.894 116.447 114.554 -0.002 0.000 2.937 107 T HA -0.182 4.164 4.350 -0.007 0.000 0.260 107 T C 2.094 176.790 174.700 -0.006 0.000 1.051 107 T CA 4.604 66.702 62.100 -0.003 0.000 1.141 107 T CB 0.317 69.186 68.868 0.002 0.000 0.879 107 T HN -0.098 8.142 8.240 0.000 0.000 0.459 108 E N 2.693 122.891 120.200 -0.002 0.000 2.072 108 E HA -0.300 4.045 4.350 -0.009 0.000 0.191 108 E C 1.733 178.322 176.600 -0.019 0.000 0.985 108 E CA 2.984 59.380 56.400 -0.006 0.000 0.801 108 E CB -1.119 28.586 29.700 0.008 0.000 0.750 108 E HN 0.285 8.540 8.360 0.001 0.105 0.452 109 Q N -0.493 119.300 119.800 -0.012 0.000 2.123 109 Q HA -0.242 4.085 4.340 -0.021 0.000 0.199 109 Q C 2.502 178.488 176.000 -0.024 0.000 0.966 109 Q CA 2.724 58.517 55.803 -0.017 0.000 0.845 109 Q CB 0.118 28.852 28.738 -0.007 0.000 0.907 109 Q HN -0.561 7.706 8.270 -0.006 0.000 0.439 110 K N -0.153 120.235 120.400 -0.021 0.000 2.063 110 K HA -0.330 3.976 4.320 -0.024 0.000 0.208 110 K C 2.383 178.961 176.600 -0.037 0.000 1.048 110 K CA 2.868 59.141 56.287 -0.025 0.000 0.928 110 K CB -0.396 32.093 32.500 -0.019 0.000 0.713 110 K HN 0.074 8.206 8.250 -0.015 0.109 0.442 111 V N -0.821 119.067 119.914 -0.044 0.000 2.252 111 V HA -0.419 3.664 4.120 -0.062 0.000 0.249 111 V C 2.730 178.770 176.094 -0.091 0.000 1.056 111 V CA 4.199 66.459 62.300 -0.067 0.000 1.022 111 V CB -0.319 31.462 31.823 -0.071 0.000 0.641 111 V HN 0.011 8.007 8.190 -0.034 0.173 0.445 112 K N -3.959 116.386 120.400 -0.092 0.000 2.439 112 K HA -0.183 4.057 4.320 -0.134 0.000 0.197 112 K C 0.914 177.475 176.600 -0.065 0.000 1.041 112 K CA 2.452 58.680 56.287 -0.099 0.000 0.970 112 K CB -0.144 32.302 32.500 -0.091 0.000 0.773 112 K HN -0.599 7.606 8.250 -0.075 0.000 0.479 113 D N -2.858 117.512 120.400 -0.049 0.000 2.379 113 D HA 0.025 4.645 4.640 -0.033 0.000 0.208 113 D C 0.110 176.389 176.300 -0.035 0.000 1.065 113 D CA -0.282 53.697 54.000 -0.035 0.000 0.848 113 D CB 1.258 42.043 40.800 -0.026 0.000 0.949 113 D HN -0.475 7.697 8.370 -0.048 0.169 0.509 114 I N 1.075 121.619 120.570 -0.042 0.000 2.775 114 I HA -0.278 3.873 4.170 -0.032 0.000 0.290 114 I C -0.377 175.718 176.117 -0.036 0.000 1.203 114 I CA 1.112 62.389 61.300 -0.039 0.000 1.433 114 I CB 0.628 38.600 38.000 -0.046 0.000 1.354 114 I HN -0.501 7.571 8.210 -0.051 0.107 0.579 115 Q N 5.429 125.212 119.800 -0.029 0.000 2.215 115 Q HA 0.308 4.632 4.340 -0.026 0.000 0.256 115 Q C -0.258 175.728 176.000 -0.024 0.000 0.972 115 Q CA -1.257 54.531 55.803 -0.024 0.000 0.889 115 Q CB 2.018 30.745 28.738 -0.019 0.000 1.281 115 Q HN 0.070 8.324 8.270 -0.026 0.000 0.456 116 T N -3.316 111.226 114.554 -0.021 0.000 2.902 116 T HA 0.224 4.561 4.350 -0.020 0.000 0.283 116 T C -0.513 174.178 174.700 -0.015 0.000 1.009 116 T CA -0.799 61.289 62.100 -0.019 0.000 1.051 116 T CB 1.187 70.044 68.868 -0.018 0.000 0.999 116 T HN 0.033 8.261 8.240 -0.020 0.000 0.474 117 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 117 Q HA 0.000 4.334 4.340 -0.011 0.000 0.214 117 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 117 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 117 Q HN 0.000 8.261 8.270 -0.015 0.000 0.481