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 3mjk_1_X DATA FIRST_RESID 23 DATA SEQUENCE AEIPREVIER LARSQIHSIR DLQRLLEXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXIEEAV PAVcKTRTVI YEIPRSQVDP TSANFLIWPP DATA SEQUENCE CVEVKRcTGC cNTSSVKcQP SRVHHRSVKV AKVEYVRKKP KLKEVQVRLE DATA SEQUENCE EHLEcAcAT 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 23 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 23 A C 0.000 177.584 177.584 -0.001 0.000 1.274 23 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 23 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 24 E N 0.436 120.636 120.200 -0.001 0.000 2.022 24 E HA 0.094 4.443 4.350 -0.003 0.000 0.193 24 E C 0.287 176.886 176.600 -0.001 0.000 0.969 24 E CA 0.719 57.119 56.400 -0.001 0.000 0.834 24 E CB -0.161 29.539 29.700 -0.001 0.000 0.798 24 E HN 0.449 8.809 8.360 -0.000 0.000 0.467 25 I N 3.083 123.652 120.570 -0.001 0.000 2.732 25 I HA -0.222 3.947 4.170 -0.003 0.000 0.126 25 I C -2.151 173.965 176.117 -0.002 0.000 0.882 25 I CA 0.157 61.456 61.300 -0.002 0.000 2.786 25 I CB -2.289 35.710 38.000 -0.002 0.000 0.554 25 I HN 0.035 8.245 8.210 -0.000 0.000 0.352 26 P HA -0.088 4.332 4.420 -0.000 0.000 0.262 26 P C 1.248 178.547 177.300 -0.001 0.000 1.151 26 P CA 0.309 63.408 63.100 -0.001 0.000 0.757 26 P CB 0.398 32.097 31.700 -0.001 0.000 0.754 27 R N 3.273 123.772 120.500 -0.001 0.000 2.119 27 R HA -0.268 4.070 4.340 -0.003 0.000 0.246 27 R C 2.137 178.436 176.300 -0.002 0.000 1.146 27 R CA 2.359 58.458 56.100 -0.001 0.000 0.962 27 R CB -0.236 30.063 30.300 -0.001 0.000 0.863 27 R HN 0.671 8.941 8.270 -0.000 0.000 0.442 28 E N -0.377 119.822 120.200 -0.001 0.000 2.097 28 E HA -0.206 4.142 4.350 -0.003 0.000 0.196 28 E C 1.799 178.398 176.600 -0.002 0.000 1.000 28 E CA 1.845 58.245 56.400 -0.001 0.000 0.804 28 E CB -0.566 29.134 29.700 -0.000 0.000 0.740 28 E HN 0.099 8.459 8.360 -0.000 0.000 0.454 29 V N 2.081 121.994 119.914 -0.002 0.000 2.221 29 V HA -0.328 3.790 4.120 -0.003 0.000 0.244 29 V C 2.584 178.676 176.094 -0.004 0.000 1.043 29 V CA 2.302 64.600 62.300 -0.003 0.000 0.996 29 V CB -0.669 31.152 31.823 -0.003 0.000 0.636 29 V HN 0.319 8.509 8.190 -0.000 0.000 0.454 30 I N -0.064 120.503 120.570 -0.004 0.000 2.143 30 I HA -0.366 3.803 4.170 -0.003 0.000 0.245 30 I C 2.566 178.680 176.117 -0.006 0.000 1.068 30 I CA 2.191 63.488 61.300 -0.005 0.000 1.326 30 I CB -0.673 37.324 38.000 -0.005 0.000 1.028 30 I HN 0.483 8.693 8.210 -0.000 0.000 0.412 31 E N 0.258 120.456 120.200 -0.004 0.000 2.110 31 E HA -0.246 4.102 4.350 -0.003 0.000 0.193 31 E C 2.282 178.880 176.600 -0.004 0.000 0.988 31 E CA 1.000 57.398 56.400 -0.004 0.000 0.804 31 E CB -0.148 29.551 29.700 -0.002 0.000 0.745 31 E HN 0.401 8.761 8.360 -0.000 0.000 0.458 32 R N 0.947 121.445 120.500 -0.004 0.000 2.061 32 R HA -0.119 4.219 4.340 -0.003 0.000 0.230 32 R C 2.427 178.723 176.300 -0.006 0.000 1.140 32 R CA 1.103 57.201 56.100 -0.003 0.000 0.940 32 R CB -0.295 30.004 30.300 -0.002 0.000 0.839 32 R HN 0.088 8.358 8.270 -0.000 0.000 0.429 33 L N 0.499 121.717 121.223 -0.009 0.000 2.051 33 L HA -0.264 4.074 4.340 -0.003 0.000 0.214 33 L C 2.709 179.567 176.870 -0.019 0.000 1.076 33 L CA 1.575 56.406 54.840 -0.015 0.000 0.758 33 L CB -0.758 41.292 42.059 -0.016 0.000 0.890 33 L HN 0.382 8.612 8.230 -0.000 0.000 0.433 34 A N 1.233 124.044 122.820 -0.014 0.000 1.841 34 A HA -0.204 4.115 4.320 -0.003 0.000 0.216 34 A C 1.942 179.518 177.584 -0.013 0.000 1.199 34 A CA 1.788 53.816 52.037 -0.014 0.000 0.621 34 A CB -0.625 18.369 19.000 -0.009 0.000 0.835 34 A HN 0.579 8.729 8.150 -0.000 0.000 0.445 35 R N -0.132 120.363 120.500 -0.008 0.000 4.263 35 R HA 0.426 4.765 4.340 -0.003 0.000 0.248 35 R C -0.767 175.532 176.300 -0.002 0.000 1.796 35 R CA 0.283 56.380 56.100 -0.004 0.000 1.518 35 R CB -0.276 30.023 30.300 -0.001 0.000 1.342 35 R HN 0.209 8.479 8.270 -0.000 0.000 0.706 36 S N 0.057 115.752 115.700 -0.008 0.000 2.651 36 S HA 0.284 4.752 4.470 -0.003 0.000 0.279 36 S C -1.097 173.492 174.600 -0.019 0.000 1.148 36 S CA -0.904 57.293 58.200 -0.004 0.000 0.837 36 S CB 2.214 65.411 63.200 -0.006 0.000 1.138 36 S HN 0.279 8.589 8.310 -0.000 0.000 0.478 37 Q N 1.735 121.539 119.800 0.007 0.000 2.398 37 Q HA 0.448 4.786 4.340 -0.003 0.000 0.251 37 Q C -1.087 174.837 176.000 -0.126 0.000 0.999 37 Q CA 0.068 55.867 55.803 -0.007 0.000 0.874 37 Q CB 0.727 29.627 28.738 0.270 0.000 1.215 37 Q HN 0.535 8.805 8.270 -0.000 0.000 0.470 38 I N 2.903 123.247 120.570 -0.376 0.000 2.354 38 I HA 0.258 4.426 4.170 -0.003 0.000 0.286 38 I C 0.743 176.558 176.117 -0.503 0.000 1.007 38 I CA -0.561 60.572 61.300 -0.278 0.000 1.167 38 I CB 0.931 38.843 38.000 -0.146 0.000 1.320 38 I HN 0.567 8.777 8.210 -0.000 0.000 0.458 39 H N 3.587 122.658 119.070 0.000 0.000 2.986 39 H HA 0.284 4.838 4.556 -0.003 0.000 0.267 39 H C 0.093 175.421 175.328 0.000 0.000 1.072 39 H CA -0.022 56.026 56.048 0.000 0.000 1.202 39 H CB 1.030 30.792 29.762 0.000 0.000 1.535 39 H HN 0.664 8.944 8.280 -0.000 0.000 0.522 40 S N -0.287 115.460 115.700 0.078 0.000 2.611 40 S HA 0.223 4.692 4.470 -0.003 0.000 0.268 40 S C 0.647 175.263 174.600 0.025 0.000 1.156 40 S CA -0.778 57.450 58.200 0.047 0.000 0.817 40 S CB 1.073 64.305 63.200 0.052 0.000 1.122 40 S HN -0.122 8.188 8.310 -0.000 0.000 0.466 41 I N 0.804 121.384 120.570 0.017 0.000 2.264 41 I HA -0.130 4.039 4.170 -0.003 0.000 0.248 41 I C 2.704 178.829 176.117 0.013 0.000 1.111 41 I CA 1.642 62.948 61.300 0.010 0.000 1.382 41 I CB -0.978 37.026 38.000 0.008 0.000 1.060 41 I HN 0.788 8.998 8.210 -0.000 0.000 0.418 42 R N 0.839 121.350 120.500 0.018 0.000 2.096 42 R HA -0.180 4.158 4.340 -0.003 0.000 0.235 42 R C 1.800 178.114 176.300 0.023 0.000 1.127 42 R CA 1.625 57.736 56.100 0.018 0.000 0.968 42 R CB -0.000 30.311 30.300 0.018 0.000 0.861 42 R HN 0.310 8.580 8.270 -0.000 0.000 0.440 43 D N 0.499 120.920 120.400 0.035 0.000 2.144 43 D HA -0.169 4.469 4.640 -0.003 0.000 0.200 43 D C 1.777 178.092 176.300 0.026 0.000 0.978 43 D CA 0.638 54.665 54.000 0.045 0.000 0.833 43 D CB -0.112 40.739 40.800 0.084 0.000 0.961 43 D HN 0.219 8.589 8.370 -0.000 0.000 0.470 44 L N 0.467 121.698 121.223 0.014 0.000 2.093 44 L HA -0.199 4.140 4.340 -0.003 0.000 0.208 44 L C 2.055 178.928 176.870 0.005 0.000 1.085 44 L CA 1.319 56.161 54.840 0.003 0.000 0.755 44 L CB -0.088 41.969 42.059 -0.003 0.000 0.904 44 L HN 0.072 8.302 8.230 -0.000 0.000 0.435 45 Q N -0.436 119.368 119.800 0.008 0.000 1.967 45 Q HA -0.235 4.104 4.340 -0.003 0.000 0.202 45 Q C 2.149 178.153 176.000 0.008 0.000 0.985 45 Q CA 1.687 57.494 55.803 0.007 0.000 0.839 45 Q CB -0.161 28.581 28.738 0.007 0.000 0.906 45 Q HN 0.435 8.705 8.270 -0.000 0.000 0.423 46 R N 0.753 121.260 120.500 0.011 0.000 2.171 46 R HA -0.186 4.152 4.340 -0.003 0.000 0.232 46 R C 2.117 178.423 176.300 0.010 0.000 1.116 46 R CA 1.739 57.846 56.100 0.011 0.000 0.901 46 R CB -0.837 29.473 30.300 0.016 0.000 0.850 46 R HN 0.227 8.497 8.270 -0.000 0.000 0.431 47 L N 1.270 122.500 121.223 0.012 0.000 2.814 47 L HA -0.105 4.233 4.340 -0.003 0.000 0.248 47 L C 1.751 178.624 176.870 0.005 0.000 1.169 47 L CA 0.225 55.071 54.840 0.010 0.000 0.872 47 L CB -0.354 41.712 42.059 0.012 0.000 1.029 47 L HN 0.318 8.548 8.230 -0.000 0.000 0.452 48 L N -0.836 120.390 121.223 0.005 0.000 2.691 48 L HA 0.175 4.514 4.340 -0.003 0.000 0.185 48 L C 1.403 178.274 176.870 0.003 0.000 1.081 48 L CA 0.549 55.390 54.840 0.002 0.000 0.865 48 L CB 0.002 42.062 42.059 0.001 0.000 1.370 48 L HN 0.343 8.573 8.230 -0.000 0.000 0.488 89 E N 2.771 122.973 120.200 0.003 0.000 2.338 89 E HA 0.170 4.519 4.350 -0.003 0.000 0.272 89 E C -0.461 176.142 176.600 0.004 0.000 1.029 89 E CA -0.226 56.176 56.400 0.004 0.000 0.872 89 E CB 0.578 30.280 29.700 0.004 0.000 1.015 89 E HN 0.332 8.692 8.360 -0.000 0.000 0.417 90 E N 2.721 122.924 120.200 0.006 0.000 2.301 90 E HA 0.348 4.697 4.350 -0.003 0.000 0.275 90 E C -1.072 175.532 176.600 0.006 0.000 1.030 90 E CA -0.673 55.730 56.400 0.006 0.000 0.852 90 E CB 1.048 30.753 29.700 0.008 0.000 1.060 90 E HN 0.571 8.931 8.360 -0.000 0.000 0.401 91 A N 3.513 126.336 122.820 0.005 0.000 2.477 91 A HA 0.238 4.556 4.320 -0.003 0.000 0.246 91 A C -0.377 177.211 177.584 0.006 0.000 1.078 91 A CA -0.414 51.625 52.037 0.004 0.000 0.770 91 A CB 0.466 19.467 19.000 0.001 0.000 1.011 91 A HN 0.434 8.584 8.150 -0.000 0.000 0.494 92 V N 5.968 125.886 119.914 0.007 0.000 2.370 92 V HA 0.336 4.455 4.120 -0.003 0.000 0.279 92 V C -1.526 174.572 176.094 0.005 0.000 1.029 92 V CA -1.117 61.189 62.300 0.010 0.000 0.870 92 V CB 0.958 32.789 31.823 0.013 0.000 0.984 92 V HN 0.974 9.164 8.190 -0.000 0.000 0.451 93 P HA 0.290 4.710 4.420 -0.000 0.000 0.271 93 P C -0.450 176.849 177.300 -0.002 0.000 1.216 93 P CA -0.159 62.937 63.100 -0.007 0.000 0.776 93 P CB 1.113 32.799 31.700 -0.023 0.000 0.881 94 A N 3.669 126.488 122.820 -0.003 0.000 2.404 94 A HA 0.296 4.615 4.320 -0.003 0.000 0.273 94 A C 0.449 178.032 177.584 -0.001 0.000 1.144 94 A CA -0.560 51.478 52.037 0.000 0.000 0.806 94 A CB -0.066 18.934 19.000 0.001 0.000 1.080 94 A HN 0.448 8.598 8.150 -0.000 0.000 0.509 95 V N 2.674 122.590 119.914 0.004 0.000 2.715 95 V HA 0.017 4.135 4.120 -0.003 0.000 0.299 95 V C 1.000 177.097 176.094 0.005 0.000 1.054 95 V CA -0.353 61.950 62.300 0.004 0.000 1.077 95 V CB 1.125 32.957 31.823 0.015 0.000 0.972 95 V HN 1.009 9.199 8.190 -0.000 0.000 0.484 96 c N 8.033 126.635 118.600 0.004 0.000 2.610 96 c HA 0.535 5.104 4.570 -0.003 0.000 0.382 96 c C 0.267 174.366 174.090 0.014 0.000 1.287 96 c CA -0.391 55.943 56.329 0.009 0.000 1.640 96 c CB -2.297 40.217 42.510 0.006 0.000 2.335 96 c HN 1.068 9.298 8.230 -0.000 0.000 0.577 97 K N 3.218 123.628 120.400 0.018 0.000 2.670 97 K HA 0.431 4.750 4.320 -0.003 0.000 0.289 97 K C -0.943 175.671 176.600 0.024 0.000 1.045 97 K CA -0.724 55.574 56.287 0.019 0.000 0.834 97 K CB 0.382 32.890 32.500 0.013 0.000 1.531 97 K HN 0.242 8.492 8.250 -0.000 0.000 0.376 98 T N 1.383 115.950 114.554 0.022 0.000 2.884 98 T HA 0.359 4.708 4.350 -0.003 0.000 0.298 98 T C -0.667 174.033 174.700 0.001 0.000 0.998 98 T CA -0.293 61.818 62.100 0.019 0.000 1.124 98 T CB 0.146 69.024 68.868 0.017 0.000 0.931 98 T HN 0.334 8.574 8.240 -0.000 0.000 0.531 99 R N 1.016 121.510 120.500 -0.010 0.000 2.668 99 R HA 0.422 4.761 4.340 -0.003 0.000 0.272 99 R C -0.365 175.917 176.300 -0.029 0.000 1.019 99 R CA -0.886 55.205 56.100 -0.015 0.000 0.894 99 R CB 1.744 32.038 30.300 -0.010 0.000 1.228 99 R HN 0.731 9.001 8.270 -0.000 0.000 0.460 100 T N -0.790 113.748 114.554 -0.026 0.000 2.869 100 T HA 0.470 4.818 4.350 -0.003 0.000 0.295 100 T C 0.378 175.062 174.700 -0.027 0.000 0.987 100 T CA -0.517 61.564 62.100 -0.032 0.000 1.109 100 T CB 0.866 69.719 68.868 -0.025 0.000 0.932 100 T HN 0.397 8.637 8.240 -0.000 0.000 0.518 101 V N 1.538 121.434 119.914 -0.031 0.000 3.141 101 V HA 0.714 4.833 4.120 -0.003 0.000 0.312 101 V C -0.784 175.311 176.094 0.002 0.000 1.157 101 V CA -1.482 60.808 62.300 -0.017 0.000 1.041 101 V CB 1.800 33.609 31.823 -0.023 0.000 1.071 101 V HN 0.822 9.012 8.190 -0.000 0.000 0.441 102 I N 2.456 123.034 120.570 0.013 0.000 2.365 102 I HA 0.387 4.556 4.170 -0.003 0.000 0.291 102 I C -0.653 175.511 176.117 0.079 0.000 1.004 102 I CA -0.224 61.093 61.300 0.027 0.000 1.311 102 I CB 0.863 38.861 38.000 -0.003 0.000 1.401 102 I HN 0.900 9.110 8.210 -0.000 0.000 0.491 103 Y N 5.736 126.006 120.300 -0.050 0.000 2.328 103 Y HA 0.325 4.874 4.550 -0.002 0.000 0.337 103 Y C 0.187 176.062 175.900 -0.041 0.000 0.966 103 Y CA -0.823 57.252 58.100 -0.042 0.000 1.136 103 Y CB 1.063 39.499 38.460 -0.040 0.000 1.170 103 Y HN 0.631 8.911 8.280 -0.000 0.000 0.470 104 E N 7.324 127.173 120.200 -0.585 0.000 2.081 104 E HA 0.266 4.614 4.350 -0.003 0.000 0.281 104 E C -0.604 175.548 176.600 -0.747 0.000 0.986 104 E CA -0.769 55.338 56.400 -0.487 0.000 0.796 104 E CB 0.464 29.995 29.700 -0.281 0.000 1.085 104 E HN 0.603 8.963 8.360 -0.000 0.000 0.398 105 I N 6.479 126.758 120.570 -0.485 0.000 2.828 105 I HA 0.000 4.169 4.170 -0.003 0.000 0.292 105 I C -2.013 173.991 176.117 -0.187 0.000 1.206 105 I CA -1.678 59.451 61.300 -0.285 0.000 1.420 105 I CB -0.626 37.339 38.000 -0.058 0.000 1.368 105 I HN 0.398 8.608 8.210 -0.000 0.000 0.556 106 P HA 0.307 4.727 4.420 -0.000 0.000 0.281 106 P C 0.660 177.987 177.300 0.045 0.000 1.252 106 P CA -0.535 62.537 63.100 -0.046 0.000 0.778 106 P CB 0.661 32.353 31.700 -0.013 0.000 0.895 107 R N 1.733 122.271 120.500 0.063 0.000 2.094 107 R HA -0.174 4.165 4.340 -0.003 0.000 0.239 107 R C 2.107 178.533 176.300 0.210 0.000 1.137 107 R CA 2.310 58.518 56.100 0.179 0.000 0.943 107 R CB -1.411 28.925 30.300 0.060 0.000 0.850 107 R HN 0.601 8.871 8.270 -0.000 0.000 0.433 108 S N 0.865 116.636 115.700 0.118 0.000 2.420 108 S HA -0.265 4.203 4.470 -0.003 0.000 0.237 108 S C 1.893 176.544 174.600 0.085 0.000 1.023 108 S CA 1.387 59.645 58.200 0.098 0.000 0.991 108 S CB -0.306 62.931 63.200 0.060 0.000 0.792 108 S HN 0.393 8.703 8.310 -0.000 0.000 0.488 109 Q N 0.170 120.019 119.800 0.083 0.000 2.444 109 Q HA 0.114 4.453 4.340 -0.003 0.000 0.206 109 Q C 1.221 177.253 176.000 0.053 0.000 0.948 109 Q CA 0.494 56.338 55.803 0.069 0.000 0.946 109 Q CB 0.076 28.866 28.738 0.086 0.000 1.027 109 Q HN 0.602 8.872 8.270 -0.000 0.000 0.513 110 V N -0.632 119.320 119.914 0.064 0.000 3.013 110 V HA 0.118 4.237 4.120 -0.003 0.000 0.238 110 V C -0.071 175.962 176.094 -0.103 0.000 1.161 110 V CA 0.593 62.876 62.300 -0.028 0.000 1.170 110 V CB 1.006 32.794 31.823 -0.060 0.000 0.917 110 V HN 0.229 8.419 8.190 -0.000 0.000 0.478 111 D N -0.124 120.281 120.400 0.009 0.000 2.301 111 D HA 0.153 4.791 4.640 -0.003 0.000 0.203 111 D C -2.641 173.767 176.300 0.180 0.000 1.300 111 D CA -0.716 53.301 54.000 0.027 0.000 0.899 111 D CB 1.921 42.655 40.800 -0.110 0.000 1.597 111 D HN 0.099 8.469 8.370 -0.000 0.000 0.538 112 P HA 0.114 4.534 4.420 -0.000 0.000 0.257 112 P C 0.544 177.896 177.300 0.087 0.000 1.281 112 P CA 0.202 63.363 63.100 0.101 0.000 0.826 112 P CB 0.117 31.856 31.700 0.064 0.000 1.237 113 T N -3.216 111.395 114.554 0.096 0.000 3.228 113 T HA 0.363 4.711 4.350 -0.003 0.000 0.278 113 T C 0.293 175.050 174.700 0.095 0.000 1.014 113 T CA -0.324 61.821 62.100 0.075 0.000 0.904 113 T CB -0.546 68.354 68.868 0.052 0.000 1.110 113 T HN 0.188 8.428 8.240 -0.000 0.000 0.541 114 S N -0.756 115.032 115.700 0.148 0.000 2.595 114 S HA 0.711 5.180 4.470 -0.003 0.000 0.270 114 S C -0.407 174.293 174.600 0.166 0.000 1.145 114 S CA -0.313 57.986 58.200 0.164 0.000 0.825 114 S CB 1.109 64.437 63.200 0.215 0.000 1.107 114 S HN 0.748 9.058 8.310 -0.000 0.000 0.461 115 A N 1.075 123.894 122.820 -0.001 0.000 2.701 115 A HA 0.290 4.608 4.320 -0.003 0.000 0.241 115 A C 0.747 178.102 177.584 -0.383 0.000 1.231 115 A CA 0.289 52.135 52.037 -0.318 0.000 1.003 115 A CB -0.226 18.652 19.000 -0.204 0.000 1.281 115 A HN 1.057 9.207 8.150 -0.000 0.000 0.600 116 N N 1.115 119.756 118.700 -0.100 0.000 2.542 116 N HA 0.210 4.948 4.740 -0.003 0.000 0.234 116 N C -0.251 175.305 175.510 0.077 0.000 1.257 116 N CA 0.120 53.158 53.050 -0.019 0.000 0.883 116 N CB -0.932 37.595 38.487 0.066 0.000 1.197 116 N HN 0.501 8.881 8.380 -0.000 0.000 0.488 117 F N -2.334 117.638 119.950 0.038 0.000 2.675 117 F HA 0.713 5.239 4.527 -0.001 0.000 0.324 117 F C -1.193 174.638 175.800 0.052 0.000 1.106 117 F CA -1.628 56.404 58.000 0.053 0.000 0.970 117 F CB 1.084 40.114 39.000 0.051 0.000 1.385 117 F HN -0.195 8.105 8.300 -0.000 0.000 0.489 118 L N 2.173 123.628 121.223 0.387 0.000 2.362 118 L HA 0.622 4.961 4.340 -0.003 0.000 0.271 118 L C -1.098 175.992 176.870 0.367 0.000 1.002 118 L CA -0.884 54.119 54.840 0.272 0.000 0.818 118 L CB 2.079 44.255 42.059 0.194 0.000 1.298 118 L HN 0.625 8.855 8.230 -0.000 0.000 0.420 119 I N 2.231 122.978 120.570 0.295 0.000 2.377 119 I HA 0.289 4.458 4.170 -0.003 0.000 0.293 119 I C -1.347 174.909 176.117 0.232 0.000 0.987 119 I CA -0.328 61.121 61.300 0.249 0.000 1.185 119 I CB 1.632 39.747 38.000 0.191 0.000 1.341 119 I HN 0.566 8.776 8.210 -0.000 0.000 0.455 120 W N 9.963 131.305 121.300 0.070 0.000 2.900 120 W HA 0.474 5.132 4.660 -0.003 0.000 0.336 120 W C -2.578 173.967 176.519 0.044 0.000 1.064 120 W CA -1.618 55.757 57.345 0.051 0.000 1.237 120 W CB 1.913 31.401 29.460 0.047 0.000 1.391 120 W HN 0.180 8.360 8.180 -0.000 0.000 0.468 121 P HA 0.190 4.610 4.420 -0.000 0.000 0.274 121 P C -2.187 174.814 177.300 -0.497 0.000 1.231 121 P CA -0.880 61.437 63.100 -1.305 0.000 0.790 121 P CB 1.777 32.742 31.700 -1.225 0.000 0.951 122 P HA 0.049 4.469 4.420 -0.000 0.000 0.227 122 P C -0.130 177.066 177.300 -0.173 0.000 1.161 122 P CA 0.559 63.555 63.100 -0.174 0.000 0.788 122 P CB 0.323 31.960 31.700 -0.105 0.000 0.822 123 C N -0.069 119.110 119.300 -0.202 0.000 2.898 123 C HA 0.687 5.145 4.460 -0.003 0.000 0.304 123 C C -0.094 174.826 174.990 -0.118 0.000 1.237 123 C CA -0.704 58.229 59.018 -0.143 0.000 1.529 123 C CB 2.011 29.682 27.740 -0.115 0.000 2.021 123 C HN 0.151 8.381 8.230 -0.000 0.000 0.474 124 V N -1.125 118.774 119.914 -0.026 0.000 3.078 124 V HA 0.669 4.788 4.120 -0.003 0.000 0.311 124 V C -0.850 175.265 176.094 0.034 0.000 1.138 124 V CA -0.639 61.660 62.300 -0.003 0.000 1.007 124 V CB 1.678 33.523 31.823 0.036 0.000 1.045 124 V HN 0.892 9.082 8.190 -0.000 0.000 0.432 125 E N 1.147 121.350 120.200 0.005 0.000 2.331 125 E HA 0.638 4.987 4.350 -0.003 0.000 0.272 125 E C -0.630 175.966 176.600 -0.007 0.000 1.036 125 E CA -0.473 55.927 56.400 0.000 0.000 0.864 125 E CB 1.961 31.653 29.700 -0.014 0.000 1.035 125 E HN 1.007 9.367 8.360 -0.000 0.000 0.408 126 V N -0.660 119.240 119.914 -0.024 0.000 3.087 126 V HA 0.478 4.597 4.120 -0.003 0.000 0.306 126 V C -1.008 175.034 176.094 -0.085 0.000 1.187 126 V CA -1.277 60.983 62.300 -0.067 0.000 0.999 126 V CB 2.101 33.855 31.823 -0.116 0.000 1.049 126 V HN 0.403 8.593 8.190 -0.000 0.000 0.431 127 K N 2.964 123.305 120.400 -0.098 0.000 2.201 127 K HA 0.683 5.002 4.320 -0.003 0.000 0.278 127 K C -0.724 175.769 176.600 -0.179 0.000 1.027 127 K CA -0.455 55.776 56.287 -0.093 0.000 0.909 127 K CB 1.404 33.871 32.500 -0.055 0.000 1.062 127 K HN 0.688 8.938 8.250 -0.000 0.000 0.465 128 R N 0.677 121.068 120.500 -0.182 0.000 2.740 128 R HA 0.305 4.643 4.340 -0.003 0.000 0.273 128 R C -0.838 175.439 176.300 -0.038 0.000 0.998 128 R CA -0.715 55.175 56.100 -0.351 0.000 0.900 128 R CB 1.018 31.075 30.300 -0.406 0.000 1.223 128 R HN 0.624 8.894 8.270 -0.000 0.000 0.466 129 c N 2.253 120.980 118.600 0.211 0.000 2.648 129 c HA 0.434 5.003 4.570 -0.003 0.000 0.415 129 c C 1.068 175.206 174.090 0.080 0.000 1.366 129 c CA 0.055 56.485 56.329 0.169 0.000 1.756 129 c CB -0.779 41.859 42.510 0.214 0.000 2.549 129 c HN 0.743 8.973 8.230 -0.000 0.000 0.597 130 T N 0.762 115.341 114.554 0.040 0.000 2.864 130 T HA 0.896 5.245 4.350 -0.003 0.000 0.299 130 T C -0.235 174.476 174.700 0.017 0.000 1.166 130 T CA 0.253 62.366 62.100 0.022 0.000 1.007 130 T CB 1.756 70.628 68.868 0.006 0.000 1.219 130 T HN 2.020 10.260 8.240 -0.000 0.000 0.506 131 G N -0.715 108.092 108.800 0.011 0.000 2.434 131 G HA2 0.279 4.237 3.960 -0.003 0.000 0.671 131 G HA3 0.279 4.237 3.960 -0.003 0.000 0.671 131 G C -0.707 174.197 174.900 0.005 0.000 1.280 131 G CA -0.460 44.644 45.100 0.007 0.000 0.975 131 G HN 1.334 9.624 8.290 -0.000 0.000 0.510 132 C N -1.292 118.008 119.300 -0.001 0.000 3.154 132 C HA 0.825 5.283 4.460 -0.003 0.000 0.312 132 C C 0.430 175.413 174.990 -0.012 0.000 1.349 132 C CA -0.420 58.595 59.018 -0.004 0.000 1.518 132 C CB 1.285 29.021 27.740 -0.006 0.000 1.934 132 C HN 1.093 9.323 8.230 -0.000 0.000 0.462 133 c N 2.154 120.746 118.600 -0.013 0.000 2.376 133 c HA 0.336 4.904 4.570 -0.003 0.000 0.335 133 c C 1.629 175.703 174.090 -0.026 0.000 1.229 133 c CA -0.584 55.733 56.329 -0.021 0.000 1.867 133 c CB 0.711 43.212 42.510 -0.015 0.000 2.319 133 c HN 0.990 9.220 8.230 -0.000 0.000 0.515 134 N N 1.463 120.139 118.700 -0.039 0.000 2.225 134 N HA -0.198 4.540 4.740 -0.003 0.000 0.198 134 N C 0.861 176.355 175.510 -0.027 0.000 0.959 134 N CA 2.287 55.312 53.050 -0.042 0.000 0.915 134 N CB -0.884 37.573 38.487 -0.051 0.000 1.072 134 N HN 0.911 9.291 8.380 -0.000 0.000 0.620 135 T N -3.866 110.675 114.554 -0.021 0.000 2.945 135 T HA 0.400 4.749 4.350 -0.003 0.000 0.286 135 T C 0.999 175.693 174.700 -0.010 0.000 1.025 135 T CA -0.537 61.554 62.100 -0.014 0.000 1.039 135 T CB 2.280 71.141 68.868 -0.012 0.000 1.068 135 T HN 0.044 8.284 8.240 -0.000 0.000 0.497 136 S N 0.660 116.356 115.700 -0.007 0.000 2.481 136 S HA -0.094 4.374 4.470 -0.003 0.000 0.231 136 S C 1.980 176.578 174.600 -0.003 0.000 0.996 136 S CA 1.057 59.254 58.200 -0.005 0.000 0.942 136 S CB -0.965 62.233 63.200 -0.003 0.000 0.768 136 S HN 0.858 9.168 8.310 -0.000 0.000 0.520 137 S N 0.160 115.857 115.700 -0.004 0.000 2.555 137 S HA 0.142 4.611 4.470 -0.003 0.000 0.230 137 S C 0.424 175.022 174.600 -0.003 0.000 0.978 137 S CA -0.108 58.090 58.200 -0.003 0.000 0.934 137 S CB -0.286 62.911 63.200 -0.004 0.000 0.766 137 S HN 0.254 8.564 8.310 -0.000 0.000 0.533 138 V N 1.144 121.055 119.914 -0.004 0.000 2.680 138 V HA 0.627 4.745 4.120 -0.003 0.000 0.309 138 V C -0.742 175.351 176.094 -0.002 0.000 1.052 138 V CA -0.966 61.331 62.300 -0.004 0.000 0.908 138 V CB 2.034 33.853 31.823 -0.007 0.000 1.001 138 V HN 0.082 8.272 8.190 -0.000 0.000 0.431 139 K N 1.456 121.856 120.400 -0.000 0.000 2.259 139 K HA 0.566 4.885 4.320 -0.003 0.000 0.249 139 K C -0.756 175.847 176.600 0.004 0.000 0.942 139 K CA -0.388 55.901 56.287 0.004 0.000 0.816 139 K CB 1.746 34.250 32.500 0.007 0.000 1.155 139 K HN 0.742 8.992 8.250 -0.000 0.000 0.428 140 c N 3.466 122.073 118.600 0.010 0.000 2.442 140 c HA 0.273 4.841 4.570 -0.003 0.000 0.362 140 c C -0.696 173.406 174.090 0.019 0.000 1.242 140 c CA -0.161 56.176 56.329 0.014 0.000 1.741 140 c CB -1.198 41.324 42.510 0.021 0.000 2.378 140 c HN 0.500 8.730 8.230 -0.000 0.000 0.549 141 Q N 6.934 126.736 119.800 0.002 0.000 2.351 141 Q HA 0.602 4.940 4.340 -0.003 0.000 0.273 141 Q C -2.535 173.432 176.000 -0.055 0.000 1.077 141 Q CA -1.925 53.866 55.803 -0.019 0.000 0.843 141 Q CB 2.059 30.781 28.738 -0.026 0.000 1.367 141 Q HN 0.564 8.834 8.270 -0.000 0.000 0.449 142 P HA 0.154 4.574 4.420 -0.000 0.000 0.288 142 P C -0.101 177.104 177.300 -0.159 0.000 1.267 142 P CA -0.255 62.702 63.100 -0.239 0.000 0.815 142 P CB 1.196 32.473 31.700 -0.705 0.000 0.989 143 S N 2.031 117.664 115.700 -0.112 0.000 2.540 143 S HA 0.258 4.727 4.470 -0.003 0.000 0.222 143 S C 0.537 175.098 174.600 -0.065 0.000 1.008 143 S CA -0.353 57.805 58.200 -0.071 0.000 0.939 143 S CB 0.080 63.255 63.200 -0.042 0.000 0.865 143 S HN 0.448 8.758 8.310 -0.000 0.000 0.499 144 R N 0.792 121.243 120.500 -0.083 0.000 2.508 144 R HA 0.578 4.917 4.340 -0.003 0.000 0.283 144 R C -1.844 174.414 176.300 -0.070 0.000 1.120 144 R CA -0.414 55.656 56.100 -0.049 0.000 0.958 144 R CB 2.278 32.571 30.300 -0.011 0.000 1.215 144 R HN 0.189 8.459 8.270 -0.000 0.000 0.427 145 V N 1.930 121.800 119.914 -0.074 0.000 2.815 145 V HA 0.585 4.704 4.120 -0.003 0.000 0.314 145 V C -1.362 174.699 176.094 -0.056 0.000 1.064 145 V CA -0.540 61.702 62.300 -0.097 0.000 0.952 145 V CB 2.010 33.711 31.823 -0.203 0.000 1.020 145 V HN 0.822 9.012 8.190 -0.000 0.000 0.439 146 H N 2.775 121.714 119.070 -0.219 0.000 2.529 146 H HA 0.701 5.255 4.556 -0.003 0.000 0.348 146 H C -1.095 174.058 175.328 -0.292 0.000 1.079 146 H CA -0.160 55.784 56.048 -0.173 0.000 1.198 146 H CB 1.322 31.032 29.762 -0.087 0.000 1.521 146 H HN 0.942 9.222 8.280 -0.000 0.000 0.514 147 H N 2.393 121.425 119.070 -0.063 0.000 2.524 147 H HA 0.568 5.123 4.556 -0.003 0.000 0.353 147 H C -0.237 175.060 175.328 -0.052 0.000 1.136 147 H CA -0.918 55.105 56.048 -0.041 0.000 1.193 147 H CB 1.453 31.184 29.762 -0.052 0.000 1.558 147 H HN 0.661 8.941 8.280 -0.000 0.000 0.515 148 R N 0.686 121.250 120.500 0.107 0.000 2.734 148 R HA 0.646 4.985 4.340 -0.003 0.000 0.271 148 R C -1.578 174.750 176.300 0.047 0.000 1.021 148 R CA -0.966 55.170 56.100 0.060 0.000 0.893 148 R CB 1.387 31.729 30.300 0.070 0.000 1.244 148 R HN 0.464 8.734 8.270 -0.000 0.000 0.464 149 S N 0.411 116.132 115.700 0.034 0.000 2.549 149 S HA 0.679 5.147 4.470 -0.003 0.000 0.297 149 S C -0.396 174.223 174.600 0.031 0.000 1.115 149 S CA -0.513 57.705 58.200 0.029 0.000 1.059 149 S CB 1.714 64.927 63.200 0.020 0.000 1.046 149 S HN 0.594 8.904 8.310 -0.000 0.000 0.506 150 V N -0.085 119.849 119.914 0.034 0.000 3.130 150 V HA 0.787 4.906 4.120 -0.003 0.000 0.310 150 V C -1.162 174.954 176.094 0.038 0.000 1.158 150 V CA -1.373 60.948 62.300 0.035 0.000 1.029 150 V CB 1.851 33.695 31.823 0.035 0.000 1.057 150 V HN 0.931 9.121 8.190 -0.000 0.000 0.436 151 K N 1.934 122.359 120.400 0.041 0.000 2.221 151 K HA 0.874 5.193 4.320 -0.003 0.000 0.258 151 K C -0.721 175.916 176.600 0.062 0.000 0.944 151 K CA -0.622 55.693 56.287 0.046 0.000 0.823 151 K CB 2.136 34.663 32.500 0.044 0.000 1.113 151 K HN 1.303 9.553 8.250 -0.000 0.000 0.431 152 V N -1.290 118.663 119.914 0.065 0.000 3.046 152 V HA 0.873 4.992 4.120 -0.003 0.000 0.316 152 V C -0.510 175.653 176.094 0.114 0.000 1.104 152 V CA -1.097 61.258 62.300 0.092 0.000 1.006 152 V CB 1.462 33.322 31.823 0.063 0.000 1.058 152 V HN 0.984 9.174 8.190 -0.000 0.000 0.440 153 A N 1.729 124.659 122.820 0.183 0.000 2.301 153 A HA 0.690 5.009 4.320 -0.003 0.000 0.312 153 A C -0.111 177.558 177.584 0.142 0.000 1.182 153 A CA -0.655 51.477 52.037 0.158 0.000 0.826 153 A CB 0.818 19.938 19.000 0.200 0.000 1.134 153 A HN 0.988 9.138 8.150 -0.000 0.000 0.501 154 K N 2.645 123.087 120.400 0.070 0.000 2.263 154 K HA 0.562 4.880 4.320 -0.003 0.000 0.272 154 K C -1.462 175.187 176.600 0.081 0.000 1.033 154 K CA -0.301 56.008 56.287 0.036 0.000 0.884 154 K CB 0.941 33.369 32.500 -0.120 0.000 1.107 154 K HN 0.438 8.688 8.250 -0.000 0.000 0.460 155 V N 4.673 124.686 119.914 0.165 0.000 2.555 155 V HA 0.471 4.590 4.120 -0.003 0.000 0.302 155 V C -0.685 175.540 176.094 0.218 0.000 1.038 155 V CA -0.597 61.800 62.300 0.161 0.000 0.887 155 V CB 1.480 33.400 31.823 0.163 0.000 0.991 155 V HN 0.999 9.189 8.190 -0.000 0.000 0.434 156 E N 3.109 123.424 120.200 0.193 0.000 2.401 156 E HA 0.433 4.781 4.350 -0.003 0.000 0.280 156 E C -2.076 174.673 176.600 0.248 0.000 1.039 156 E CA -0.964 55.583 56.400 0.245 0.000 0.814 156 E CB 1.681 31.512 29.700 0.218 0.000 1.275 156 E HN 0.469 8.829 8.360 -0.000 0.000 0.448 157 Y N 0.923 121.255 120.300 0.054 0.000 2.367 157 Y HA 0.376 4.926 4.550 -0.001 0.000 0.342 157 Y C -0.433 175.486 175.900 0.031 0.000 0.979 157 Y CA -0.828 57.293 58.100 0.034 0.000 1.161 157 Y CB 1.840 40.316 38.460 0.026 0.000 1.155 157 Y HN 0.277 8.557 8.280 -0.000 0.000 0.503 158 V N 6.047 125.980 119.914 0.033 0.000 2.277 158 V HA 0.290 4.409 4.120 -0.003 0.000 0.269 158 V C -0.263 175.840 176.094 0.015 0.000 1.036 158 V CA -0.974 61.342 62.300 0.027 0.000 0.821 158 V CB 0.453 32.271 31.823 -0.008 0.000 1.052 158 V HN 0.796 8.986 8.190 -0.000 0.000 0.462 159 R N 4.978 125.512 120.500 0.056 0.000 2.865 159 R HA -0.224 4.115 4.340 -0.003 0.000 0.269 159 R C 0.912 177.241 176.300 0.048 0.000 0.915 159 R CA 0.583 56.713 56.100 0.049 0.000 0.715 159 R CB -1.169 29.145 30.300 0.024 0.000 1.735 159 R HN 0.916 9.186 8.270 -0.000 0.000 0.506 160 K N -2.152 118.321 120.400 0.122 0.000 3.595 160 K HA -0.286 4.032 4.320 -0.003 0.000 0.284 160 K C -0.134 176.459 176.600 -0.013 0.000 1.150 160 K CA 2.108 58.488 56.287 0.155 0.000 1.056 160 K CB -0.597 31.950 32.500 0.079 0.000 1.354 160 K HN 0.514 8.764 8.250 -0.000 0.000 0.448 161 K N 1.480 121.769 120.400 -0.185 0.000 2.123 161 K HA 0.296 4.614 4.320 -0.003 0.000 0.259 161 K C -2.610 173.556 176.600 -0.723 0.000 0.960 161 K CA -2.124 53.923 56.287 -0.401 0.000 0.872 161 K CB 1.593 33.976 32.500 -0.195 0.000 1.079 161 K HN -0.123 8.127 8.250 -0.000 0.000 0.440 162 P HA 0.165 4.585 4.420 -0.000 0.000 0.293 162 P C -1.419 175.740 177.300 -0.236 0.000 1.313 162 P CA -0.348 62.393 63.100 -0.598 0.000 0.787 162 P CB 0.921 32.361 31.700 -0.433 0.000 0.910 163 K N 4.129 124.454 120.400 -0.125 0.000 2.292 163 K HA 0.549 4.868 4.320 -0.003 0.000 0.257 163 K C -1.463 175.129 176.600 -0.013 0.000 0.940 163 K CA -0.956 55.296 56.287 -0.058 0.000 0.811 163 K CB 1.363 33.840 32.500 -0.039 0.000 1.120 163 K HN 0.448 8.698 8.250 -0.000 0.000 0.428 164 L N 5.476 126.690 121.223 -0.014 0.000 2.415 164 L HA 0.458 4.797 4.340 -0.003 0.000 0.268 164 L C -1.368 175.503 176.870 0.001 0.000 0.984 164 L CA -0.488 54.356 54.840 0.006 0.000 0.853 164 L CB 0.906 42.969 42.059 0.006 0.000 1.215 164 L HN 0.713 8.943 8.230 -0.000 0.000 0.419 165 K N 3.196 123.595 120.400 -0.001 0.000 2.259 165 K HA 0.589 4.907 4.320 -0.003 0.000 0.249 165 K C -1.054 175.546 176.600 0.001 0.000 0.942 165 K CA -0.822 55.460 56.287 -0.008 0.000 0.816 165 K CB 2.129 34.613 32.500 -0.025 0.000 1.155 165 K HN 0.445 8.695 8.250 -0.000 0.000 0.428 166 E N 1.484 121.688 120.200 0.006 0.000 2.266 166 E HA 0.296 4.645 4.350 -0.003 0.000 0.277 166 E C -0.838 175.763 176.600 0.002 0.000 1.018 166 E CA -1.043 55.368 56.400 0.019 0.000 0.840 166 E CB 1.912 31.629 29.700 0.028 0.000 1.082 166 E HN 0.289 8.649 8.360 -0.000 0.000 0.395 167 V N 2.497 122.415 119.914 0.006 0.000 2.735 167 V HA 0.157 4.275 4.120 -0.003 0.000 0.310 167 V C -0.295 175.805 176.094 0.011 0.000 1.061 167 V CA -0.903 61.393 62.300 -0.008 0.000 0.913 167 V CB 1.842 33.644 31.823 -0.036 0.000 1.005 167 V HN 0.641 8.831 8.190 -0.000 0.000 0.428 168 Q N 2.555 122.359 119.800 0.008 0.000 2.279 168 Q HA 0.615 4.953 4.340 -0.003 0.000 0.256 168 Q C -1.564 174.450 176.000 0.023 0.000 0.937 168 Q CA -0.055 55.758 55.803 0.017 0.000 0.933 168 Q CB 1.740 30.485 28.738 0.011 0.000 1.189 168 Q HN 0.583 8.853 8.270 -0.000 0.000 0.417 169 V N 4.412 124.349 119.914 0.038 0.000 2.914 169 V HA 0.496 4.615 4.120 -0.003 0.000 0.314 169 V C -0.557 175.570 176.094 0.054 0.000 1.084 169 V CA -0.832 61.502 62.300 0.056 0.000 0.963 169 V CB 2.254 34.128 31.823 0.085 0.000 1.025 169 V HN 0.784 8.974 8.190 -0.000 0.000 0.432 170 R N 3.570 124.104 120.500 0.057 0.000 2.294 170 R HA 0.610 4.948 4.340 -0.003 0.000 0.319 170 R C -1.365 174.939 176.300 0.007 0.000 0.984 170 R CA -0.444 55.677 56.100 0.035 0.000 0.861 170 R CB 0.913 31.220 30.300 0.012 0.000 1.104 170 R HN 0.588 8.858 8.270 -0.000 0.000 0.451 171 L N 2.717 123.932 121.223 -0.014 0.000 2.331 171 L HA 0.471 4.810 4.340 -0.003 0.000 0.275 171 L C -0.090 176.746 176.870 -0.057 0.000 1.022 171 L CA -0.624 54.139 54.840 -0.128 0.000 0.812 171 L CB 1.897 43.903 42.059 -0.088 0.000 1.257 171 L HN 0.608 8.838 8.230 -0.000 0.000 0.435 172 E N 2.153 122.246 120.200 -0.177 0.000 2.210 172 E HA 0.399 4.747 4.350 -0.003 0.000 0.266 172 E C -1.417 175.087 176.600 -0.160 0.000 0.883 172 E CA -0.499 55.823 56.400 -0.129 0.000 0.761 172 E CB 1.769 31.435 29.700 -0.057 0.000 1.156 172 E HN 0.531 8.891 8.360 -0.000 0.000 0.412 173 E N 2.608 122.753 120.200 -0.092 0.000 2.317 173 E HA 0.288 4.637 4.350 -0.003 0.000 0.270 173 E C -1.125 175.550 176.600 0.124 0.000 0.885 173 E CA -0.764 55.607 56.400 -0.048 0.000 0.760 173 E CB 1.947 31.621 29.700 -0.044 0.000 1.227 173 E HN 0.571 8.931 8.360 -0.000 0.000 0.434 174 H N 1.818 120.839 119.070 -0.081 0.000 2.458 174 H HA 0.307 4.862 4.556 -0.002 0.000 0.330 174 H C 0.766 176.056 175.328 -0.063 0.000 1.111 174 H CA -0.488 55.520 56.048 -0.066 0.000 1.245 174 H CB 1.696 31.428 29.762 -0.050 0.000 1.456 174 H HN 0.293 8.573 8.280 -0.000 0.000 0.488 175 L N 1.060 122.312 121.223 0.047 0.000 2.537 175 L HA 0.256 4.594 4.340 -0.003 0.000 0.224 175 L C 0.150 177.017 176.870 -0.004 0.000 1.065 175 L CA 0.619 55.455 54.840 -0.008 0.000 0.860 175 L CB 0.453 42.486 42.059 -0.043 0.000 1.086 175 L HN 0.575 8.805 8.230 -0.000 0.000 0.482 176 E N -1.170 119.026 120.200 -0.007 0.000 2.390 176 E HA 0.507 4.855 4.350 -0.003 0.000 0.277 176 E C -1.617 174.971 176.600 -0.021 0.000 0.939 176 E CA -0.593 55.800 56.400 -0.011 0.000 0.769 176 E CB 2.909 32.598 29.700 -0.017 0.000 1.251 176 E HN -0.019 8.341 8.360 -0.000 0.000 0.450 177 c N 1.103 119.697 118.600 -0.009 0.000 3.080 177 c HA 1.017 5.586 4.570 -0.003 0.000 0.307 177 c C -0.778 173.306 174.090 -0.009 0.000 1.311 177 c CA -0.609 55.714 56.329 -0.011 0.000 1.533 177 c CB 1.294 43.814 42.510 0.016 0.000 1.970 177 c HN 0.826 9.056 8.230 -0.000 0.000 0.467 178 A N -0.285 122.529 122.820 -0.011 0.000 2.604 178 A HA 0.701 5.019 4.320 -0.003 0.000 0.295 178 A C -1.416 176.164 177.584 -0.006 0.000 1.067 178 A CA -0.267 51.766 52.037 -0.008 0.000 0.683 178 A CB 0.615 19.608 19.000 -0.012 0.000 1.281 178 A HN 0.920 9.070 8.150 -0.000 0.000 0.407 179 c N 2.258 120.855 118.600 -0.005 0.000 2.227 179 c HA 0.722 5.291 4.570 -0.003 0.000 0.333 179 c C 0.914 175.000 174.090 -0.006 0.000 1.145 179 c CA 0.597 56.923 56.329 -0.005 0.000 1.643 179 c CB -1.251 41.255 42.510 -0.007 0.000 2.185 179 c HN 1.065 9.295 8.230 -0.000 0.000 0.497 180 A N 3.358 126.174 122.820 -0.006 0.000 2.485 180 A HA 0.904 5.223 4.320 -0.003 0.000 0.292 180 A C -0.182 177.399 177.584 -0.005 0.000 1.147 180 A CA -0.328 51.705 52.037 -0.007 0.000 0.750 180 A CB 1.361 20.356 19.000 -0.009 0.000 1.331 180 A HN 0.594 8.744 8.150 -0.000 0.000 0.419 181 T N 0.000 114.551 114.554 -0.005 0.000 3.816 181 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 181 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 181 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 181 T HN 0.000 8.240 8.240 -0.000 0.000 0.658