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 1mhd_1_A DATA FIRST_RESID 10 DATA SEQUENCE PIVKRLLGWK KGEQNGQEEK WCEKAVKSLV KKLKKTGQLD ELEKAITTQN DATA SEQUENCE VNTKcITIPR SLDGRLQVSH RKGLPHVIYC RLWRWPDLHS HHELRAMELc DATA SEQUENCE EFAFNMKKDE VCVNPYHYQR VET 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 10 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 10 P C 0.000 177.321 177.300 0.036 0.000 1.155 10 P CA 0.000 63.113 63.100 0.022 0.000 0.800 10 P CB 0.000 31.708 31.700 0.014 0.000 0.726 11 I N 0.826 121.417 120.570 0.035 0.000 2.185 11 I HA -0.224 3.943 4.170 -0.006 0.000 0.246 11 I C 2.050 178.210 176.117 0.071 0.000 1.088 11 I CA 1.941 63.271 61.300 0.050 0.000 1.347 11 I CB -0.500 37.520 38.000 0.032 0.000 1.041 11 I HN 0.218 8.428 8.210 -0.000 0.000 0.415 12 V N 0.916 120.860 119.914 0.050 0.000 2.261 12 V HA -0.282 3.834 4.120 -0.006 0.000 0.246 12 V C 2.640 178.762 176.094 0.046 0.000 1.047 12 V CA 1.957 64.285 62.300 0.046 0.000 1.015 12 V CB -0.958 30.873 31.823 0.014 0.000 0.642 12 V HN 0.343 8.533 8.190 -0.000 0.000 0.446 13 K N 0.257 120.679 120.400 0.036 0.000 2.103 13 K HA -0.151 4.165 4.320 -0.006 0.000 0.207 13 K C 2.213 178.851 176.600 0.064 0.000 1.048 13 K CA 1.446 57.753 56.287 0.033 0.000 0.930 13 K CB -0.465 32.048 32.500 0.023 0.000 0.716 13 K HN 0.503 8.753 8.250 -0.000 0.000 0.444 14 R N 0.451 121.009 120.500 0.096 0.000 2.061 14 R HA 0.027 4.363 4.340 -0.006 0.000 0.230 14 R C 2.579 179.047 176.300 0.279 0.000 1.140 14 R CA 1.021 57.217 56.100 0.160 0.000 0.940 14 R CB -0.629 29.764 30.300 0.155 0.000 0.839 14 R HN 0.098 8.368 8.270 -0.000 0.000 0.429 15 L N 1.068 122.457 121.223 0.277 0.000 2.127 15 L HA -0.198 4.139 4.340 -0.006 0.000 0.211 15 L C 2.560 179.614 176.870 0.307 0.000 1.089 15 L CA 1.077 56.171 54.840 0.423 0.000 0.757 15 L CB -0.500 41.846 42.059 0.477 0.000 0.899 15 L HN 0.251 8.481 8.230 -0.000 0.000 0.434 16 L N -0.243 121.039 121.223 0.100 0.000 2.046 16 L HA -0.162 4.175 4.340 -0.006 0.000 0.208 16 L C 2.641 179.531 176.870 0.034 0.000 1.077 16 L CA 1.348 56.164 54.840 -0.041 0.000 0.747 16 L CB -0.941 41.096 42.059 -0.037 0.000 0.896 16 L HN 0.337 8.567 8.230 -0.000 0.000 0.432 17 G N -0.492 108.368 108.800 0.099 0.000 2.505 17 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.220 17 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.220 17 G C 0.156 175.049 174.900 -0.012 0.000 1.145 17 G CA 0.294 45.404 45.100 0.015 0.000 0.761 17 G HN 0.399 8.689 8.290 -0.000 0.000 0.571 18 W N 0.802 122.148 121.300 0.077 0.000 1.836 18 W HA 0.567 5.225 4.660 -0.004 0.000 0.449 18 W C 0.620 177.187 176.519 0.079 0.000 0.787 18 W CA -0.462 56.959 57.345 0.127 0.000 1.729 18 W CB -0.284 29.325 29.460 0.248 0.000 1.802 18 W HN 0.149 8.329 8.180 -0.000 0.000 0.257 19 K N 1.440 121.920 120.400 0.134 0.000 4.672 19 K HA -0.282 4.034 4.320 -0.006 0.000 0.423 19 K C 1.365 177.925 176.600 -0.067 0.000 1.135 19 K CA 0.817 57.128 56.287 0.040 0.000 1.181 19 K CB -0.544 32.004 32.500 0.079 0.000 1.617 19 K HN 0.546 8.796 8.250 -0.000 0.000 0.416 20 K N 0.623 120.992 120.400 -0.053 0.000 2.000 20 K HA -0.129 4.188 4.320 -0.006 0.000 0.218 20 K C 0.846 177.396 176.600 -0.082 0.000 1.053 20 K CA 1.432 57.675 56.287 -0.073 0.000 0.946 20 K CB -0.055 32.421 32.500 -0.040 0.000 0.723 20 K HN 0.630 8.880 8.250 -0.000 0.000 0.446 21 G N 0.684 109.457 108.800 -0.044 0.000 1.834 21 G HA2 0.154 4.110 3.960 -0.006 0.000 0.247 21 G HA3 0.154 4.110 3.960 -0.006 0.000 0.247 21 G C -2.041 172.857 174.900 -0.003 0.000 1.691 21 G CA -0.859 44.231 45.100 -0.017 0.000 0.922 21 G HN 0.127 8.417 8.290 -0.000 0.000 0.682 22 E N 1.192 121.389 120.200 -0.004 0.000 2.249 22 E HA 0.745 5.092 4.350 -0.006 0.000 0.280 22 E C 0.153 176.743 176.600 -0.017 0.000 1.016 22 E CA 0.061 56.458 56.400 -0.004 0.000 0.830 22 E CB 1.126 30.829 29.700 0.005 0.000 1.081 22 E HN 0.589 8.949 8.360 -0.000 0.000 0.395 23 Q N 2.705 122.494 119.800 -0.019 0.000 3.487 23 Q HA -0.064 4.273 4.340 -0.006 0.000 0.130 23 Q C -1.718 174.268 176.000 -0.023 0.000 0.981 23 Q CA -0.299 55.484 55.803 -0.033 0.000 1.225 23 Q CB -0.136 28.562 28.738 -0.066 0.000 1.756 23 Q HN 0.778 9.048 8.270 -0.000 0.000 0.591 24 N N 1.703 120.390 118.700 -0.022 0.000 2.470 24 N HA 0.547 5.283 4.740 -0.006 0.000 0.268 24 N C 0.788 176.288 175.510 -0.016 0.000 1.136 24 N CA 1.296 54.337 53.050 -0.015 0.000 0.961 24 N CB 1.243 39.722 38.487 -0.014 0.000 1.067 24 N HN 0.877 9.257 8.380 -0.000 0.000 0.468 25 G N 1.824 110.620 108.800 -0.006 0.000 2.456 25 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.204 25 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.204 25 G C 0.431 175.340 174.900 0.015 0.000 1.193 25 G CA -0.376 44.723 45.100 -0.000 0.000 1.220 25 G HN 0.428 8.718 8.290 -0.000 0.000 0.565 26 Q N 0.271 120.081 119.800 0.017 0.000 2.515 26 Q HA 0.078 4.415 4.340 -0.006 0.000 0.215 26 Q C 2.115 178.166 176.000 0.086 0.000 0.983 26 Q CA 2.179 58.012 55.803 0.050 0.000 0.905 26 Q CB -0.147 28.617 28.738 0.044 0.000 0.961 26 Q HN 0.575 8.845 8.270 -0.000 0.000 0.503 27 E N -0.075 120.150 120.200 0.042 0.000 2.028 27 E HA -0.208 4.139 4.350 -0.006 0.000 0.191 27 E C 1.571 178.253 176.600 0.137 0.000 0.988 27 E CA 1.386 57.821 56.400 0.058 0.000 0.799 27 E CB -0.124 29.562 29.700 -0.023 0.000 0.755 27 E HN 0.325 8.685 8.360 -0.000 0.000 0.447 28 E N 0.773 121.019 120.200 0.075 0.000 2.118 28 E HA -0.217 4.129 4.350 -0.006 0.000 0.195 28 E C 1.842 178.485 176.600 0.072 0.000 0.992 28 E CA 1.596 58.031 56.400 0.060 0.000 0.804 28 E CB -0.171 29.544 29.700 0.026 0.000 0.741 28 E HN 0.196 8.556 8.360 -0.000 0.000 0.458 29 K N -1.196 119.256 120.400 0.088 0.000 2.097 29 K HA -0.151 4.165 4.320 -0.006 0.000 0.205 29 K C 2.060 178.723 176.600 0.105 0.000 1.050 29 K CA 1.212 57.544 56.287 0.074 0.000 0.938 29 K CB -0.460 32.083 32.500 0.071 0.000 0.718 29 K HN 0.286 8.536 8.250 -0.000 0.000 0.442 30 W N 0.990 122.273 121.300 -0.029 0.000 2.381 30 W HA -0.207 4.450 4.660 -0.006 0.000 0.301 30 W C 1.861 178.350 176.519 -0.051 0.000 1.205 30 W CA 1.256 58.581 57.345 -0.032 0.000 1.285 30 W CB -0.308 29.133 29.460 -0.032 0.000 1.133 30 W HN 0.098 8.278 8.180 -0.000 0.000 0.521 31 C N 0.068 119.530 119.300 0.270 0.000 2.422 31 C HA -0.166 4.291 4.460 -0.006 0.000 0.279 31 C C 2.508 177.409 174.990 -0.149 0.000 1.305 31 C CA 1.555 60.606 59.018 0.054 0.000 1.757 31 C CB -1.437 26.348 27.740 0.076 0.000 1.962 31 C HN 0.532 8.762 8.230 -0.000 0.000 0.499 32 E N 0.838 120.980 120.200 -0.097 0.000 2.107 32 E HA -0.150 4.196 4.350 -0.006 0.000 0.191 32 E C 2.027 178.537 176.600 -0.150 0.000 0.982 32 E CA 0.833 57.171 56.400 -0.104 0.000 0.809 32 E CB 0.070 29.738 29.700 -0.053 0.000 0.756 32 E HN 0.404 8.764 8.360 -0.000 0.000 0.459 33 K N 0.374 120.641 120.400 -0.220 0.000 2.057 33 K HA -0.040 4.277 4.320 -0.006 0.000 0.206 33 K C 2.053 178.449 176.600 -0.341 0.000 1.050 33 K CA 1.068 57.196 56.287 -0.266 0.000 0.935 33 K CB -0.417 31.887 32.500 -0.326 0.000 0.715 33 K HN 0.190 8.440 8.250 -0.000 0.000 0.439 34 A N 1.006 123.494 122.820 -0.554 0.000 1.972 34 A HA -0.097 4.220 4.320 -0.006 0.000 0.219 34 A C 2.395 179.935 177.584 -0.074 0.000 1.169 34 A CA 1.429 53.163 52.037 -0.505 0.000 0.635 34 A CB -0.425 18.016 19.000 -0.933 0.000 0.810 34 A HN 0.072 8.222 8.150 -0.000 0.000 0.446 35 V N -0.226 119.640 119.914 -0.079 0.000 2.649 35 V HA -0.142 3.974 4.120 -0.006 0.000 0.248 35 V C 2.309 178.409 176.094 0.010 0.000 1.054 35 V CA 1.710 64.031 62.300 0.035 0.000 1.073 35 V CB -0.509 31.290 31.823 -0.041 0.000 0.699 35 V HN 0.467 8.657 8.190 -0.000 0.000 0.463 36 K N 0.337 120.710 120.400 -0.045 0.000 2.057 36 K HA -0.144 4.173 4.320 -0.006 0.000 0.207 36 K C 2.480 179.058 176.600 -0.038 0.000 1.049 36 K CA 1.717 57.979 56.287 -0.042 0.000 0.931 36 K CB -0.299 32.164 32.500 -0.062 0.000 0.714 36 K HN 0.399 8.649 8.250 -0.000 0.000 0.440 37 S N 1.653 117.326 115.700 -0.046 0.000 2.353 37 S HA -0.175 4.292 4.470 -0.006 0.000 0.222 37 S C 1.886 176.475 174.600 -0.019 0.000 1.035 37 S CA 1.176 59.359 58.200 -0.029 0.000 1.025 37 S CB -0.328 62.861 63.200 -0.018 0.000 0.902 37 S HN 0.174 8.484 8.310 -0.000 0.000 0.440 38 L N 1.833 123.049 121.223 -0.013 0.000 1.989 38 L HA -0.085 4.251 4.340 -0.006 0.000 0.211 38 L C 2.240 179.062 176.870 -0.080 0.000 1.071 38 L CA 1.665 56.444 54.840 -0.102 0.000 0.749 38 L CB -0.739 41.172 42.059 -0.247 0.000 0.890 38 L HN 0.153 8.383 8.230 -0.000 0.000 0.431 39 V N -0.291 119.600 119.914 -0.039 0.000 2.407 39 V HA -0.307 3.810 4.120 -0.006 0.000 0.248 39 V C 2.596 178.669 176.094 -0.035 0.000 1.055 39 V CA 2.029 64.310 62.300 -0.031 0.000 1.049 39 V CB -0.779 31.041 31.823 -0.005 0.000 0.662 39 V HN 0.528 8.718 8.190 -0.000 0.000 0.455 40 K N 0.475 120.856 120.400 -0.032 0.000 2.026 40 K HA -0.216 4.100 4.320 -0.006 0.000 0.208 40 K C 2.218 178.798 176.600 -0.033 0.000 1.048 40 K CA 1.626 57.895 56.287 -0.030 0.000 0.929 40 K CB -0.100 32.384 32.500 -0.028 0.000 0.713 40 K HN 0.444 8.694 8.250 -0.000 0.000 0.439 41 K N 0.556 120.933 120.400 -0.038 0.000 2.057 41 K HA -0.089 4.227 4.320 -0.006 0.000 0.206 41 K C 2.220 178.789 176.600 -0.051 0.000 1.050 41 K CA 1.252 57.515 56.287 -0.039 0.000 0.935 41 K CB -0.161 32.316 32.500 -0.038 0.000 0.715 41 K HN 0.166 8.416 8.250 -0.000 0.000 0.439 42 L N 1.386 122.569 121.223 -0.066 0.000 2.083 42 L HA -0.181 4.156 4.340 -0.006 0.000 0.209 42 L C 2.430 179.264 176.870 -0.060 0.000 1.083 42 L CA 1.280 56.074 54.840 -0.077 0.000 0.752 42 L CB -0.404 41.596 42.059 -0.098 0.000 0.899 42 L HN 0.183 8.413 8.230 -0.000 0.000 0.433 43 K N 0.611 120.983 120.400 -0.047 0.000 2.009 43 K HA -0.215 4.102 4.320 -0.006 0.000 0.210 43 K C 2.065 178.644 176.600 -0.034 0.000 1.049 43 K CA 1.621 57.886 56.287 -0.037 0.000 0.929 43 K CB -0.123 32.360 32.500 -0.029 0.000 0.714 43 K HN 0.279 8.529 8.250 -0.000 0.000 0.440 44 K N -0.011 120.369 120.400 -0.032 0.000 2.286 44 K HA -0.120 4.197 4.320 -0.006 0.000 0.203 44 K C 1.599 178.180 176.600 -0.031 0.000 1.045 44 K CA 1.716 57.986 56.287 -0.028 0.000 0.935 44 K CB -0.078 32.408 32.500 -0.024 0.000 0.737 44 K HN 0.345 8.595 8.250 -0.000 0.000 0.460 45 T N -3.234 111.296 114.554 -0.040 0.000 3.084 45 T HA 0.256 4.603 4.350 -0.006 0.000 0.270 45 T C 0.812 175.482 174.700 -0.050 0.000 1.008 45 T CA -0.059 62.014 62.100 -0.044 0.000 0.900 45 T CB 0.842 69.677 68.868 -0.055 0.000 1.084 45 T HN 0.232 8.472 8.240 -0.000 0.000 0.538 46 G N 2.362 111.134 108.800 -0.047 0.000 2.359 46 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.298 46 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.298 46 G C 0.215 175.078 174.900 -0.062 0.000 1.030 46 G CA 0.379 45.450 45.100 -0.048 0.000 1.149 46 G HN 0.627 8.917 8.290 -0.000 0.000 0.512 47 Q N -0.611 119.144 119.800 -0.075 0.000 2.113 47 Q HA 0.297 4.633 4.340 -0.006 0.000 0.225 47 Q C 2.295 178.233 176.000 -0.104 0.000 0.786 47 Q CA -0.542 55.204 55.803 -0.095 0.000 0.989 47 Q CB 0.408 29.077 28.738 -0.115 0.000 1.174 47 Q HN 0.509 8.779 8.270 -0.000 0.000 0.470 48 L N 1.433 122.605 121.223 -0.086 0.000 2.127 48 L HA -0.210 4.126 4.340 -0.006 0.000 0.211 48 L C 1.253 178.070 176.870 -0.088 0.000 1.089 48 L CA 1.674 56.464 54.840 -0.084 0.000 0.757 48 L CB -0.009 42.016 42.059 -0.056 0.000 0.899 48 L HN 0.305 8.535 8.230 -0.000 0.000 0.434 49 D N -0.393 119.959 120.400 -0.080 0.000 2.162 49 D HA -0.178 4.459 4.640 -0.006 0.000 0.203 49 D C 1.859 178.095 176.300 -0.107 0.000 0.967 49 D CA 1.341 55.292 54.000 -0.081 0.000 0.840 49 D CB 0.090 40.853 40.800 -0.061 0.000 0.972 49 D HN 0.639 9.009 8.370 -0.000 0.000 0.482 50 E N 0.950 121.081 120.200 -0.115 0.000 2.268 50 E HA -0.105 4.242 4.350 -0.006 0.000 0.195 50 E C 2.308 178.798 176.600 -0.184 0.000 0.995 50 E CA 0.349 56.667 56.400 -0.136 0.000 0.836 50 E CB -0.293 29.333 29.700 -0.124 0.000 0.763 50 E HN 0.246 8.606 8.360 -0.000 0.000 0.491 51 L N 1.044 122.150 121.223 -0.195 0.000 2.023 51 L HA -0.124 4.213 4.340 -0.006 0.000 0.205 51 L C 2.610 179.319 176.870 -0.269 0.000 1.073 51 L CA 1.594 56.276 54.840 -0.264 0.000 0.745 51 L CB -0.220 41.692 42.059 -0.245 0.000 0.900 51 L HN 0.215 8.445 8.230 -0.000 0.000 0.435 52 E N 0.099 120.184 120.200 -0.191 0.000 2.070 52 E HA -0.338 4.008 4.350 -0.006 0.000 0.197 52 E C 2.204 178.669 176.600 -0.225 0.000 1.004 52 E CA 1.926 58.225 56.400 -0.169 0.000 0.805 52 E CB 0.008 29.649 29.700 -0.098 0.000 0.744 52 E HN 0.321 8.681 8.360 -0.000 0.000 0.451 53 K N -0.032 120.249 120.400 -0.198 0.000 1.985 53 K HA -0.166 4.151 4.320 -0.006 0.000 0.210 53 K C 2.131 178.561 176.600 -0.284 0.000 1.047 53 K CA 1.221 57.383 56.287 -0.207 0.000 0.932 53 K CB -0.240 32.166 32.500 -0.158 0.000 0.716 53 K HN 0.132 8.382 8.250 -0.000 0.000 0.439 54 A N 1.734 124.384 122.820 -0.283 0.000 1.892 54 A HA -0.187 4.129 4.320 -0.006 0.000 0.218 54 A C 2.071 179.419 177.584 -0.393 0.000 1.188 54 A CA 1.658 53.506 52.037 -0.316 0.000 0.631 54 A CB -0.585 18.273 19.000 -0.235 0.000 0.822 54 A HN 0.345 8.495 8.150 -0.000 0.000 0.447 55 I N 0.607 120.936 120.570 -0.403 0.000 2.252 55 I HA -0.180 3.986 4.170 -0.006 0.000 0.245 55 I C 2.830 178.428 176.117 -0.865 0.000 1.102 55 I CA 2.211 63.241 61.300 -0.451 0.000 1.385 55 I CB -1.910 35.792 38.000 -0.497 0.000 1.064 55 I HN 0.605 8.815 8.210 -0.000 0.000 0.414 56 T N -1.381 112.596 114.554 -0.960 0.000 2.698 56 T HA -0.136 4.210 4.350 -0.006 0.000 0.260 56 T C 1.907 176.233 174.700 -0.624 0.000 1.044 56 T CA 1.920 63.313 62.100 -1.179 0.000 1.149 56 T CB -1.187 67.353 68.868 -0.547 0.000 0.864 56 T HN 0.401 8.641 8.240 -0.000 0.000 0.419 57 T N -0.180 114.129 114.554 -0.409 0.000 2.995 57 T HA -0.021 4.325 4.350 -0.006 0.000 0.269 57 T C 1.164 175.643 174.700 -0.369 0.000 1.091 57 T CA 1.078 63.008 62.100 -0.283 0.000 1.128 57 T CB -0.840 67.899 68.868 -0.215 0.000 0.891 57 T HN 0.669 8.909 8.240 -0.000 0.000 0.492 58 Q N 0.130 119.550 119.800 -0.634 0.000 2.494 58 Q HA -0.178 4.159 4.340 -0.006 0.000 0.266 58 Q C -0.440 175.115 176.000 -0.742 0.000 1.053 58 Q CA 0.464 55.632 55.803 -1.058 0.000 1.029 58 Q CB -2.206 26.176 28.738 -0.593 0.000 1.423 58 Q HN 0.568 8.838 8.270 -0.000 0.000 0.516 59 N N 0.473 118.885 118.700 -0.481 0.000 2.405 59 N HA 0.142 4.879 4.740 -0.006 0.000 0.260 59 N C 0.870 176.281 175.510 -0.165 0.000 1.152 59 N CA 0.227 53.129 53.050 -0.247 0.000 0.948 59 N CB 1.094 39.478 38.487 -0.171 0.000 1.111 59 N HN 0.072 8.452 8.380 -0.000 0.000 0.485 60 V N 2.315 122.200 119.914 -0.049 0.000 2.392 60 V HA -0.235 3.881 4.120 -0.006 0.000 0.249 60 V C 0.962 177.147 176.094 0.152 0.000 1.059 60 V CA 1.580 63.945 62.300 0.109 0.000 1.051 60 V CB -0.786 31.120 31.823 0.140 0.000 0.658 60 V HN 0.809 8.999 8.190 -0.000 0.000 0.455 61 N N 1.257 120.003 118.700 0.076 0.000 3.331 61 N HA 0.056 4.792 4.740 -0.006 0.000 0.303 61 N C -0.086 175.466 175.510 0.071 0.000 1.326 61 N CA -0.033 53.081 53.050 0.107 0.000 1.207 61 N CB -0.321 38.196 38.487 0.051 0.000 1.477 61 N HN 0.510 8.890 8.380 -0.000 0.000 0.541 62 T N -1.818 112.773 114.554 0.062 0.000 2.936 62 T HA 0.468 4.815 4.350 -0.006 0.000 0.282 62 T C 0.356 175.067 174.700 0.018 0.000 1.003 62 T CA -0.854 61.223 62.100 -0.039 0.000 1.005 62 T CB 1.301 70.075 68.868 -0.157 0.000 1.097 62 T HN -0.001 8.239 8.240 -0.000 0.000 0.532 63 K N -0.171 120.216 120.400 -0.023 0.000 2.286 63 K HA 0.311 4.627 4.320 -0.006 0.000 0.256 63 K C -0.208 176.391 176.600 -0.001 0.000 0.999 63 K CA -0.325 55.975 56.287 0.022 0.000 0.908 63 K CB 0.175 32.659 32.500 -0.026 0.000 0.981 63 K HN 0.637 8.887 8.250 -0.000 0.000 0.500 64 c N 2.243 120.893 118.600 0.084 0.000 2.482 64 c HA 0.266 4.833 4.570 -0.006 0.000 0.378 64 c C -0.085 173.935 174.090 -0.116 0.000 1.284 64 c CA -0.594 55.767 56.329 0.053 0.000 1.826 64 c CB -1.091 41.504 42.510 0.141 0.000 2.473 64 c HN 0.443 8.673 8.230 -0.000 0.000 0.562 65 I N 4.886 125.365 120.570 -0.153 0.000 2.322 65 I HA 0.224 4.390 4.170 -0.006 0.000 0.292 65 I C 0.856 176.877 176.117 -0.160 0.000 1.060 65 I CA 1.004 62.198 61.300 -0.176 0.000 1.309 65 I CB 0.715 38.589 38.000 -0.211 0.000 1.415 65 I HN 0.579 8.789 8.210 -0.000 0.000 0.492 66 T N 6.953 121.387 114.554 -0.200 0.000 2.855 66 T HA 0.688 5.035 4.350 -0.006 0.000 0.281 66 T C -0.578 174.046 174.700 -0.126 0.000 1.007 66 T CA -0.314 61.662 62.100 -0.206 0.000 1.009 66 T CB 1.134 69.747 68.868 -0.425 0.000 0.983 66 T HN 0.134 8.374 8.240 -0.000 0.000 0.455 67 I N 4.653 125.191 120.570 -0.052 0.000 2.608 67 I HA 0.434 4.600 4.170 -0.006 0.000 0.295 67 I C -2.397 173.741 176.117 0.035 0.000 1.049 67 I CA -2.559 58.735 61.300 -0.009 0.000 1.063 67 I CB 2.352 40.363 38.000 0.017 0.000 1.248 67 I HN 0.378 8.588 8.210 -0.000 0.000 0.424 68 P HA 0.176 4.596 4.420 -0.000 0.000 0.268 68 P C -1.154 176.196 177.300 0.083 0.000 1.205 68 P CA -0.339 62.793 63.100 0.054 0.000 0.771 68 P CB 0.310 32.032 31.700 0.036 0.000 0.858 69 R N 1.549 122.106 120.500 0.095 0.000 2.543 69 R HA 0.685 5.022 4.340 -0.006 0.000 0.268 69 R C -0.467 175.878 176.300 0.075 0.000 1.067 69 R CA -0.514 55.650 56.100 0.106 0.000 1.142 69 R CB 0.548 30.910 30.300 0.105 0.000 1.110 69 R HN 0.470 8.740 8.270 -0.000 0.000 0.549 70 S N 1.693 117.440 115.700 0.078 0.000 2.648 70 S HA 0.300 4.766 4.470 -0.006 0.000 0.305 70 S C 1.045 175.673 174.600 0.047 0.000 1.094 70 S CA -1.087 57.148 58.200 0.057 0.000 0.983 70 S CB 1.254 64.490 63.200 0.061 0.000 1.101 70 S HN 0.475 8.785 8.310 -0.000 0.000 0.514 71 L N 1.878 123.122 121.223 0.035 0.000 1.991 71 L HA -0.168 4.168 4.340 -0.006 0.000 0.221 71 L C 2.237 179.125 176.870 0.031 0.000 1.079 71 L CA 2.530 57.386 54.840 0.027 0.000 0.778 71 L CB -1.786 40.288 42.059 0.024 0.000 0.893 71 L HN 0.977 9.207 8.230 -0.000 0.000 0.437 72 D N -1.691 118.733 120.400 0.040 0.000 2.347 72 D HA 0.033 4.670 4.640 -0.006 0.000 0.213 72 D C 1.582 177.926 176.300 0.073 0.000 0.985 72 D CA 0.943 54.970 54.000 0.046 0.000 0.879 72 D CB -0.219 40.606 40.800 0.042 0.000 0.919 72 D HN 0.426 8.796 8.370 -0.000 0.000 0.526 73 G N 0.177 109.031 108.800 0.090 0.000 2.159 73 G HA2 -0.319 3.637 3.960 -0.006 0.000 0.256 73 G HA3 -0.319 3.637 3.960 -0.006 0.000 0.256 73 G C 0.309 175.316 174.900 0.179 0.000 0.977 73 G CA 0.105 45.307 45.100 0.170 0.000 0.652 73 G HN 0.469 8.759 8.290 -0.000 0.000 0.531 74 R N -0.903 119.654 120.500 0.095 0.000 2.549 74 R HA 0.766 5.102 4.340 -0.006 0.000 0.267 74 R C -0.456 175.876 176.300 0.053 0.000 1.045 74 R CA -0.681 55.449 56.100 0.050 0.000 1.115 74 R CB 1.228 31.546 30.300 0.031 0.000 1.121 74 R HN 0.301 8.571 8.270 -0.000 0.000 0.543 75 L N 0.573 121.816 121.223 0.034 0.000 2.401 75 L HA 0.314 4.651 4.340 -0.006 0.000 0.266 75 L C -1.215 175.680 176.870 0.042 0.000 0.991 75 L CA -0.304 54.562 54.840 0.044 0.000 0.818 75 L CB 2.071 44.161 42.059 0.052 0.000 1.321 75 L HN 0.570 8.800 8.230 -0.000 0.000 0.413 76 Q N 3.331 123.155 119.800 0.039 0.000 2.333 76 Q HA 0.755 5.091 4.340 -0.006 0.000 0.267 76 Q C -2.035 173.975 176.000 0.017 0.000 1.012 76 Q CA -0.690 55.142 55.803 0.048 0.000 0.824 76 Q CB 1.987 30.747 28.738 0.037 0.000 1.290 76 Q HN 0.629 8.899 8.270 -0.000 0.000 0.449 77 V N 3.489 123.429 119.914 0.043 0.000 2.577 77 V HA 0.281 4.398 4.120 -0.006 0.000 0.303 77 V C 0.490 176.591 176.094 0.012 0.000 1.042 77 V CA 0.374 62.618 62.300 -0.093 0.000 0.872 77 V CB 1.382 32.993 31.823 -0.353 0.000 0.998 77 V HN 1.081 9.271 8.190 -0.000 0.000 0.423 78 S N 3.794 119.438 115.700 -0.094 0.000 2.443 78 S HA -0.351 4.115 4.470 -0.006 0.000 0.241 78 S C 0.720 175.250 174.600 -0.118 0.000 1.257 78 S CA 2.982 61.156 58.200 -0.045 0.000 1.628 78 S CB -0.916 62.396 63.200 0.187 0.000 2.116 78 S HN 1.356 9.666 8.310 -0.000 0.000 0.638 79 H N -1.548 117.610 119.070 0.147 0.000 1.809 79 H HA 0.155 4.707 4.556 -0.006 0.000 0.116 79 H C 0.074 175.468 175.328 0.110 0.000 0.825 79 H CA 0.126 56.237 56.048 0.105 0.000 0.418 79 H CB -0.041 29.773 29.762 0.086 0.000 0.342 79 H HN 0.249 8.529 8.280 -0.000 0.000 0.214 80 R N 1.411 122.065 120.500 0.256 0.000 2.599 80 R HA 0.558 4.895 4.340 -0.006 0.000 0.295 80 R C -0.883 175.529 176.300 0.188 0.000 0.963 80 R CA -0.752 55.483 56.100 0.224 0.000 0.883 80 R CB 2.378 32.837 30.300 0.264 0.000 1.171 80 R HN -0.047 8.223 8.270 -0.000 0.000 0.450 81 K N -0.033 120.431 120.400 0.106 0.000 2.203 81 K HA 0.720 5.036 4.320 -0.006 0.000 0.251 81 K C -0.591 176.034 176.600 0.041 0.000 0.944 81 K CA -0.346 55.984 56.287 0.071 0.000 0.829 81 K CB 2.141 34.668 32.500 0.046 0.000 1.125 81 K HN 0.788 9.038 8.250 -0.000 0.000 0.430 82 G N 1.266 110.075 108.800 0.014 0.000 2.506 82 G HA2 0.310 4.267 3.960 -0.006 0.000 0.292 82 G HA3 0.310 4.267 3.960 -0.006 0.000 0.292 82 G C -1.769 173.066 174.900 -0.108 0.000 1.425 82 G CA -0.965 44.107 45.100 -0.047 0.000 0.788 82 G HN 0.446 8.736 8.290 -0.000 0.000 0.490 83 L N 1.416 122.496 121.223 -0.238 0.000 2.305 83 L HA 0.275 4.612 4.340 -0.006 0.000 0.281 83 L C -1.293 175.312 176.870 -0.442 0.000 1.085 83 L CA -1.687 52.905 54.840 -0.413 0.000 0.813 83 L CB 1.998 43.604 42.059 -0.755 0.000 1.157 83 L HN 0.344 8.574 8.230 -0.000 0.000 0.436 84 P HA -0.245 4.175 4.420 -0.000 0.000 0.212 84 P C 1.241 178.485 177.300 -0.095 0.000 1.174 84 P CA 1.834 64.903 63.100 -0.051 0.000 0.934 84 P CB -0.072 31.714 31.700 0.143 0.000 0.791 85 H N -2.081 116.907 119.070 -0.137 0.000 2.489 85 H HA -0.035 4.518 4.556 -0.006 0.000 0.295 85 H C 1.427 176.597 175.328 -0.264 0.000 1.082 85 H CA 0.866 56.772 56.048 -0.237 0.000 1.295 85 H CB -1.483 27.936 29.762 -0.571 0.000 1.380 85 H HN -0.028 8.252 8.280 -0.000 0.000 0.548 86 V N 0.972 120.543 119.914 -0.571 0.000 2.446 86 V HA -0.125 3.992 4.120 -0.006 0.000 0.244 86 V C 2.473 178.465 176.094 -0.170 0.000 1.039 86 V CA 1.438 63.567 62.300 -0.286 0.000 1.045 86 V CB -0.388 31.255 31.823 -0.301 0.000 0.681 86 V HN 0.430 8.620 8.190 -0.000 0.000 0.459 87 I N -0.824 119.598 120.570 -0.247 0.000 2.264 87 I HA -0.279 3.888 4.170 -0.006 0.000 0.248 87 I C 2.339 178.260 176.117 -0.327 0.000 1.111 87 I CA 1.970 63.108 61.300 -0.270 0.000 1.382 87 I CB -0.406 37.335 38.000 -0.430 0.000 1.060 87 I HN 0.307 8.517 8.210 -0.000 0.000 0.418 88 Y N -0.515 119.853 120.300 0.114 0.000 2.347 88 Y HA -0.057 4.491 4.550 -0.004 0.000 0.294 88 Y C 2.691 178.717 175.900 0.211 0.000 1.117 88 Y CA 0.369 58.636 58.100 0.279 0.000 1.184 88 Y CB -0.944 37.652 38.460 0.225 0.000 1.047 88 Y HN 0.172 8.452 8.280 -0.000 0.000 0.546 89 C N -0.046 119.314 119.300 0.100 0.000 2.429 89 C HA -0.146 4.311 4.460 -0.006 0.000 0.277 89 C C 2.820 177.769 174.990 -0.068 0.000 1.262 89 C CA 1.083 60.040 59.018 -0.101 0.000 1.733 89 C CB -0.899 26.793 27.740 -0.081 0.000 2.010 89 C HN 0.486 8.716 8.230 -0.000 0.000 0.483 90 R N 0.480 121.005 120.500 0.043 0.000 2.152 90 R HA -0.060 4.277 4.340 -0.006 0.000 0.232 90 R C 2.086 178.414 176.300 0.047 0.000 1.117 90 R CA 1.053 57.190 56.100 0.062 0.000 0.981 90 R CB -0.305 30.024 30.300 0.048 0.000 0.870 90 R HN 0.539 8.809 8.270 -0.000 0.000 0.451 91 L N -0.038 121.233 121.223 0.081 0.000 2.095 91 L HA -0.067 4.269 4.340 -0.006 0.000 0.204 91 L C 0.536 177.362 176.870 -0.073 0.000 1.080 91 L CA 0.892 55.684 54.840 -0.079 0.000 0.759 91 L CB 0.045 41.929 42.059 -0.292 0.000 0.914 91 L HN 0.324 8.554 8.230 -0.000 0.000 0.439 92 W N -1.252 120.007 121.300 -0.067 0.000 2.407 92 W HA 0.388 5.047 4.660 -0.003 0.000 0.370 92 W C 1.180 177.567 176.519 -0.219 0.000 0.928 92 W CA -0.870 56.439 57.345 -0.059 0.000 2.005 92 W CB -0.413 29.053 29.460 0.011 0.000 1.171 92 W HN -0.126 8.054 8.180 -0.000 0.000 0.572 93 R N -0.708 119.694 120.500 -0.164 0.000 5.072 93 R HA 0.190 4.527 4.340 -0.006 0.000 0.116 93 R C -0.442 175.539 176.300 -0.531 0.000 1.152 93 R CA 0.529 56.245 56.100 -0.640 0.000 0.887 93 R CB 0.276 29.677 30.300 -1.498 0.000 1.367 93 R HN -0.038 8.232 8.270 -0.000 0.000 0.403 94 W N 4.620 125.956 121.300 0.060 0.000 2.443 94 W HA 0.388 5.045 4.660 -0.006 0.000 0.303 94 W C -2.071 174.459 176.519 0.018 0.000 0.991 94 W CA -2.398 54.966 57.345 0.030 0.000 1.522 94 W CB 0.681 30.142 29.460 0.002 0.000 1.315 94 W HN 0.141 8.321 8.180 -0.000 0.000 0.419 95 P HA -0.198 4.223 4.420 -0.000 0.000 0.228 95 P C 1.034 178.394 177.300 0.100 0.000 1.151 95 P CA 1.415 64.574 63.100 0.099 0.000 0.770 95 P CB 0.509 32.252 31.700 0.072 0.000 0.786 96 D N -0.359 120.113 120.400 0.119 0.000 2.249 96 D HA -0.043 4.593 4.640 -0.006 0.000 0.205 96 D C 0.775 177.063 176.300 -0.020 0.000 0.962 96 D CA -0.121 53.914 54.000 0.059 0.000 0.860 96 D CB -0.439 40.369 40.800 0.013 0.000 0.955 96 D HN 0.002 8.372 8.370 -0.000 0.000 0.505 97 L N 2.424 123.675 121.223 0.046 0.000 2.806 97 L HA -0.172 4.164 4.340 -0.006 0.000 0.282 97 L C 1.107 178.013 176.870 0.060 0.000 1.166 97 L CA 0.524 55.379 54.840 0.026 0.000 0.969 97 L CB 0.088 42.249 42.059 0.170 0.000 1.304 97 L HN 0.065 8.295 8.230 -0.000 0.000 0.474 98 H N 1.872 120.966 119.070 0.041 0.000 2.306 98 H HA 0.197 4.749 4.556 -0.005 0.000 0.307 98 H C 1.066 176.413 175.328 0.031 0.000 1.061 98 H CA 0.943 57.006 56.048 0.025 0.000 1.359 98 H CB -0.109 29.665 29.762 0.020 0.000 1.407 98 H HN 0.735 9.015 8.280 -0.000 0.000 0.517 99 S N -0.496 115.304 115.700 0.166 0.000 2.794 99 S HA 0.184 4.651 4.470 -0.006 0.000 0.299 99 S C 0.259 174.909 174.600 0.083 0.000 1.179 99 S CA -0.539 57.739 58.200 0.130 0.000 0.838 99 S CB 1.114 64.411 63.200 0.161 0.000 1.206 99 S HN 0.585 8.895 8.310 -0.000 0.000 0.523 100 H N -1.423 117.587 119.070 -0.101 0.000 2.566 100 H HA 0.422 4.975 4.556 -0.006 0.000 0.280 100 H C 0.843 176.070 175.328 -0.169 0.000 1.042 100 H CA 0.516 56.494 56.048 -0.116 0.000 1.168 100 H CB -0.630 29.051 29.762 -0.135 0.000 1.340 100 H HN 0.708 8.988 8.280 -0.000 0.000 0.597 101 H N 0.422 119.377 119.070 -0.192 0.000 2.604 101 H HA 0.082 4.635 4.556 -0.006 0.000 0.273 101 H C 1.080 176.370 175.328 -0.063 0.000 0.971 101 H CA 0.426 56.372 56.048 -0.171 0.000 1.249 101 H CB 0.638 30.286 29.762 -0.191 0.000 1.449 101 H HN 0.564 8.844 8.280 -0.000 0.000 0.512 102 E N 0.726 120.953 120.200 0.046 0.000 2.416 102 E HA 0.074 4.420 4.350 -0.006 0.000 0.189 102 E C -0.613 175.967 176.600 -0.033 0.000 1.091 102 E CA 0.154 56.542 56.400 -0.019 0.000 0.889 102 E CB 0.496 30.153 29.700 -0.073 0.000 1.015 102 E HN 0.180 8.540 8.360 -0.000 0.000 0.479 103 L N 0.576 121.825 121.223 0.042 0.000 2.354 103 L HA 0.550 4.886 4.340 -0.006 0.000 0.264 103 L C -0.771 176.194 176.870 0.158 0.000 1.008 103 L CA -0.846 54.062 54.840 0.113 0.000 0.819 103 L CB 2.008 44.158 42.059 0.151 0.000 1.339 103 L HN -0.179 8.051 8.230 -0.000 0.000 0.420 104 R N 1.190 121.836 120.500 0.244 0.000 2.563 104 R HA 0.757 5.093 4.340 -0.006 0.000 0.262 104 R C -1.056 175.381 176.300 0.229 0.000 1.128 104 R CA -0.113 56.119 56.100 0.219 0.000 0.969 104 R CB 1.326 31.696 30.300 0.117 0.000 1.251 104 R HN 0.787 9.057 8.270 -0.000 0.000 0.442 105 A N 3.186 126.091 122.820 0.141 0.000 2.364 105 A HA 0.309 4.625 4.320 -0.006 0.000 0.258 105 A C 0.323 177.866 177.584 -0.069 0.000 1.131 105 A CA 0.223 52.198 52.037 -0.104 0.000 0.800 105 A CB 0.211 19.129 19.000 -0.136 0.000 1.086 105 A HN 0.754 8.904 8.150 -0.000 0.000 0.508 106 M N -0.687 118.825 119.600 -0.145 0.000 2.685 106 M HA 0.165 4.642 4.480 -0.006 0.000 0.355 106 M C 0.234 176.465 176.300 -0.114 0.000 1.197 106 M CA 0.304 55.546 55.300 -0.097 0.000 0.947 106 M CB -0.110 32.443 32.600 -0.078 0.000 1.346 106 M HN 0.970 9.260 8.290 -0.000 0.000 0.516 107 E N -0.436 119.700 120.200 -0.107 0.000 4.586 107 E HA -0.285 4.061 4.350 -0.006 0.000 0.271 107 E C 1.077 177.601 176.600 -0.127 0.000 0.767 107 E CA 1.839 58.184 56.400 -0.092 0.000 1.491 107 E CB -1.415 28.249 29.700 -0.061 0.000 1.758 107 E HN 0.731 9.091 8.360 -0.000 0.000 0.398 108 L N -1.781 119.323 121.223 -0.197 0.000 2.529 108 L HA 0.366 4.703 4.340 -0.006 0.000 0.223 108 L C 0.931 177.622 176.870 -0.298 0.000 1.113 108 L CA -0.183 54.527 54.840 -0.216 0.000 0.861 108 L CB 0.535 42.457 42.059 -0.228 0.000 1.012 108 L HN 0.074 8.304 8.230 -0.000 0.000 0.461 109 c N 2.029 120.422 118.600 -0.345 0.000 2.303 109 c HA 0.216 4.783 4.570 -0.006 0.000 0.341 109 c C 1.714 175.771 174.090 -0.055 0.000 1.244 109 c CA -0.315 55.875 56.329 -0.231 0.000 1.765 109 c CB 0.377 42.740 42.510 -0.245 0.000 2.379 109 c HN 0.537 8.767 8.230 -0.000 0.000 0.530 110 E N 2.404 122.634 120.200 0.050 0.000 2.072 110 E HA -0.090 4.256 4.350 -0.006 0.000 0.190 110 E C -0.018 176.499 176.600 -0.138 0.000 0.982 110 E CA 1.357 57.708 56.400 -0.081 0.000 0.803 110 E CB 0.061 29.646 29.700 -0.191 0.000 0.755 110 E HN 0.754 9.114 8.360 -0.000 0.000 0.453 111 F N 0.324 120.282 119.950 0.013 0.000 2.987 111 F HA 0.332 4.854 4.527 -0.008 0.000 0.302 111 F C 0.711 176.568 175.800 0.094 0.000 1.221 111 F CA -0.521 57.508 58.000 0.049 0.000 1.307 111 F CB 0.221 39.262 39.000 0.068 0.000 1.108 111 F HN -0.129 8.171 8.300 -0.000 0.000 0.521 112 A N -0.139 122.797 122.820 0.194 0.000 2.810 112 A HA 0.159 4.475 4.320 -0.006 0.000 0.247 112 A C 1.277 179.055 177.584 0.322 0.000 1.576 112 A CA 0.021 52.176 52.037 0.197 0.000 1.294 112 A CB -1.644 17.373 19.000 0.029 0.000 0.976 112 A HN 0.662 8.812 8.150 -0.000 0.000 0.631 113 F N -0.868 119.179 119.950 0.161 0.000 2.666 113 F HA -0.381 4.142 4.527 -0.007 0.000 0.547 113 F C 0.940 176.791 175.800 0.086 0.000 0.517 113 F CA 2.327 60.395 58.000 0.115 0.000 0.821 113 F CB -0.941 38.035 39.000 -0.039 0.000 1.627 113 F HN 0.466 8.766 8.300 -0.000 0.000 0.259 114 N N -0.287 118.450 118.700 0.062 0.000 2.220 114 N HA 0.279 5.015 4.740 -0.006 0.000 0.195 114 N C 1.122 176.605 175.510 -0.044 0.000 1.123 114 N CA 0.770 53.844 53.050 0.041 0.000 0.874 114 N CB -0.026 38.541 38.487 0.134 0.000 0.995 114 N HN 0.469 8.849 8.380 -0.000 0.000 0.498 115 M N 0.084 119.656 119.600 -0.047 0.000 2.563 115 M HA 0.143 4.619 4.480 -0.006 0.000 0.231 115 M C -0.041 176.203 176.300 -0.093 0.000 1.136 115 M CA 0.208 55.472 55.300 -0.061 0.000 1.026 115 M CB -0.015 32.553 32.600 -0.053 0.000 1.597 115 M HN -0.109 8.181 8.290 -0.000 0.000 0.495 116 K N 1.235 121.539 120.400 -0.160 0.000 2.938 116 K HA -0.197 4.119 4.320 -0.006 0.000 0.250 116 K C -0.312 176.238 176.600 -0.082 0.000 0.939 116 K CA 0.899 57.088 56.287 -0.162 0.000 0.694 116 K CB -1.409 31.016 32.500 -0.126 0.000 1.267 116 K HN 0.527 8.777 8.250 -0.000 0.000 0.483 117 K N 0.094 120.468 120.400 -0.042 0.000 2.136 117 K HA 0.024 4.340 4.320 -0.006 0.000 0.237 117 K C 0.739 177.379 176.600 0.066 0.000 1.048 117 K CA -0.292 56.000 56.287 0.008 0.000 0.880 117 K CB 0.310 32.817 32.500 0.012 0.000 1.105 117 K HN -0.034 8.216 8.250 -0.000 0.000 0.507 118 D N 0.587 121.049 120.400 0.103 0.000 2.269 118 D HA -0.052 4.584 4.640 -0.006 0.000 0.208 118 D C -0.106 176.281 176.300 0.145 0.000 0.963 118 D CA 1.285 55.349 54.000 0.106 0.000 0.864 118 D CB 0.320 41.178 40.800 0.097 0.000 0.936 118 D HN 0.263 8.633 8.370 -0.000 0.000 0.505 119 E N -0.196 120.155 120.200 0.251 0.000 2.263 119 E HA 0.496 4.843 4.350 -0.006 0.000 0.264 119 E C -0.656 176.104 176.600 0.266 0.000 0.923 119 E CA -0.882 55.639 56.400 0.202 0.000 0.802 119 E CB 2.652 32.404 29.700 0.087 0.000 1.228 119 E HN -0.256 8.104 8.360 -0.000 0.000 0.417 120 V N 0.630 120.658 119.914 0.191 0.000 2.531 120 V HA 0.176 4.292 4.120 -0.006 0.000 0.301 120 V C -0.160 176.067 176.094 0.222 0.000 1.034 120 V CA -1.045 61.431 62.300 0.293 0.000 0.865 120 V CB 1.927 33.971 31.823 0.368 0.000 0.995 120 V HN 0.850 9.040 8.190 -0.000 0.000 0.424 121 C N 6.052 125.528 119.300 0.294 0.000 2.442 121 C HA 0.440 4.897 4.460 -0.006 0.000 0.362 121 C C 1.487 176.677 174.990 0.333 0.000 1.242 121 C CA 0.144 59.298 59.018 0.227 0.000 1.741 121 C CB -0.447 27.451 27.740 0.264 0.000 2.378 121 C HN 0.905 9.135 8.230 -0.000 0.000 0.549 122 V N 3.974 123.995 119.914 0.179 0.000 3.542 122 V HA 0.217 4.334 4.120 -0.006 0.000 0.296 122 V C 1.020 177.154 176.094 0.066 0.000 1.364 122 V CA -0.003 62.407 62.300 0.183 0.000 1.118 122 V CB -1.053 30.817 31.823 0.079 0.000 0.972 122 V HN 0.878 9.068 8.190 -0.000 0.000 0.430 123 N N 3.679 122.384 118.700 0.008 0.000 2.423 123 N HA 0.106 4.843 4.740 -0.006 0.000 0.275 123 N C -0.941 174.529 175.510 -0.066 0.000 1.283 123 N CA -1.383 51.567 53.050 -0.167 0.000 0.932 123 N CB 1.450 39.721 38.487 -0.361 0.000 1.185 123 N HN 0.272 8.652 8.380 -0.000 0.000 0.483 124 P HA -0.132 4.288 4.420 -0.000 0.000 0.223 124 P C 0.189 177.231 177.300 -0.431 0.000 1.144 124 P CA 1.186 64.095 63.100 -0.318 0.000 0.783 124 P CB -0.052 31.282 31.700 -0.610 0.000 0.771 125 Y N -1.623 118.606 120.300 -0.118 0.000 2.470 125 Y HA 0.108 4.656 4.550 -0.004 0.000 0.284 125 Y C 1.907 177.856 175.900 0.082 0.000 1.188 125 Y CA 0.400 58.471 58.100 -0.048 0.000 1.269 125 Y CB -0.800 37.588 38.460 -0.120 0.000 1.094 125 Y HN 0.220 8.500 8.280 -0.000 0.000 0.518 126 H N -2.055 117.025 119.070 0.017 0.000 2.672 126 H HA 0.195 4.747 4.556 -0.008 0.000 0.277 126 H C -0.775 174.349 175.328 -0.339 0.000 1.074 126 H CA -0.150 55.802 56.048 -0.159 0.000 1.173 126 H CB 0.530 30.128 29.762 -0.274 0.000 1.558 126 H HN 0.101 8.381 8.280 -0.000 0.000 0.539 127 Y N 1.163 121.598 120.300 0.226 0.000 2.536 127 Y HA 0.240 4.788 4.550 -0.005 0.000 0.347 127 Y C -0.366 175.755 175.900 0.368 0.000 1.000 127 Y CA -1.158 57.087 58.100 0.242 0.000 1.051 127 Y CB 1.686 40.294 38.460 0.247 0.000 1.259 127 Y HN 0.089 8.369 8.280 -0.000 0.000 0.468 128 Q N 1.511 121.567 119.800 0.427 0.000 2.394 128 Q HA 0.569 4.905 4.340 -0.006 0.000 0.273 128 Q C -1.175 174.839 176.000 0.022 0.000 1.089 128 Q CA -1.311 54.667 55.803 0.291 0.000 0.812 128 Q CB 2.809 31.640 28.738 0.156 0.000 1.353 128 Q HN 0.670 8.940 8.270 -0.000 0.000 0.438 129 R N 1.705 121.920 120.500 -0.475 0.000 2.234 129 R HA 0.331 4.667 4.340 -0.006 0.000 0.324 129 R C -0.431 175.667 176.300 -0.336 0.000 1.054 129 R CA -0.357 55.345 56.100 -0.662 0.000 0.912 129 R CB 0.971 30.402 30.300 -1.448 0.000 1.030 129 R HN 0.635 8.905 8.270 -0.000 0.000 0.455 130 V N 2.020 121.822 119.914 -0.186 0.000 2.439 130 V HA 0.338 4.455 4.120 -0.006 0.000 0.282 130 V C 0.046 176.067 176.094 -0.122 0.000 1.039 130 V CA -0.549 61.683 62.300 -0.113 0.000 0.913 130 V CB 1.777 33.574 31.823 -0.042 0.000 0.983 130 V HN 0.746 8.936 8.190 -0.000 0.000 0.460 131 E N 2.336 122.472 120.200 -0.107 0.000 2.359 131 E HA 0.258 4.605 4.350 -0.006 0.000 0.187 131 E C 0.687 177.255 176.600 -0.054 0.000 1.081 131 E CA 0.882 57.227 56.400 -0.091 0.000 0.929 131 E CB -0.875 28.774 29.700 -0.084 0.000 1.086 131 E HN 1.168 9.528 8.360 -0.000 0.000 0.462 132 T N 0.000 114.528 114.554 -0.044 0.000 3.816 132 T HA 0.000 4.347 4.350 -0.006 0.000 0.228 132 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 132 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 132 T HN 0.000 8.240 8.240 -0.000 0.000 0.658