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 1wgo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGCEG GVDMQQSQVQ LQCPLTPPRG LQVSIQGEAV AVRPGEDVLF DATA SEQUENCE VVRQEQGDVL TTKYQVDLGD GFKAMYVNLT LTGEPIRHRY ESPGIYRVSV DATA SEQUENCE RAENTAGHDE AVLFVQVSGP SSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 0.317 116.017 115.700 0.001 0.000 2.537 2 S HA 0.548 5.017 4.470 -0.001 0.000 0.301 2 S C -0.966 173.637 174.600 0.004 0.000 1.092 2 S CA -0.232 57.969 58.200 0.001 0.000 1.048 2 S CB 1.272 64.473 63.200 0.002 0.000 1.053 2 S HN 0.055 8.366 8.310 0.001 0.000 0.501 3 S N 1.141 116.844 115.700 0.004 0.000 2.595 3 S HA 0.213 4.689 4.470 0.009 0.000 0.270 3 S C -0.678 173.927 174.600 0.008 0.000 1.145 3 S CA 0.013 58.217 58.200 0.007 0.000 0.825 3 S CB 1.559 64.762 63.200 0.005 0.000 1.107 3 S HN 0.174 8.485 8.310 0.002 0.000 0.461 4 G N 0.533 109.339 108.800 0.012 0.000 3.016 4 G HA2 0.362 4.328 3.960 0.010 0.000 0.270 4 G HA3 0.362 4.333 3.960 0.019 0.000 0.270 4 G C -1.821 173.086 174.900 0.011 0.000 1.352 4 G CA -0.027 45.081 45.100 0.013 0.000 1.060 4 G HN -0.092 8.206 8.290 0.013 0.000 0.538 5 S N -1.775 113.933 115.700 0.013 0.000 2.611 5 S HA 0.519 4.995 4.470 0.010 0.000 0.270 5 S C -1.470 173.138 174.600 0.012 0.000 1.131 5 S CA -0.455 57.751 58.200 0.010 0.000 0.826 5 S CB 1.930 65.133 63.200 0.007 0.000 1.095 5 S HN 0.351 8.670 8.310 0.016 0.000 0.461 6 S N -0.869 114.836 115.700 0.009 0.000 2.643 6 S HA 0.866 5.344 4.470 0.012 0.000 0.270 6 S C -1.944 172.659 174.600 0.004 0.000 1.166 6 S CA -0.378 57.828 58.200 0.009 0.000 0.815 6 S CB 2.414 65.620 63.200 0.010 0.000 1.139 6 S HN 0.765 9.079 8.310 0.007 0.000 0.472 7 G N 0.589 109.390 108.800 0.002 0.000 2.219 7 G HA2 0.435 4.390 3.960 -0.008 0.000 0.304 7 G HA3 0.435 4.394 3.960 -0.000 0.000 0.304 7 G C -2.481 172.418 174.900 -0.002 0.000 1.712 7 G CA -0.301 44.797 45.100 -0.002 0.000 0.905 7 G HN 0.604 8.897 8.290 0.005 0.000 0.706 8 C N 2.499 121.792 119.300 -0.011 0.000 3.254 8 C HA 0.150 4.612 4.460 0.002 0.000 0.405 8 C C -1.055 173.921 174.990 -0.023 0.000 1.027 8 C CA -0.435 58.578 59.018 -0.008 0.000 1.192 8 C CB 1.427 29.167 27.740 0.001 0.000 1.567 8 C HN 0.062 8.281 8.230 -0.018 0.000 0.582 9 E N 3.463 123.657 120.200 -0.010 0.000 2.207 9 E HA 0.221 4.553 4.350 -0.030 0.000 0.270 9 E C -1.027 175.572 176.600 -0.002 0.000 0.927 9 E CA -0.086 56.305 56.400 -0.014 0.000 0.799 9 E CB 1.512 31.209 29.700 -0.006 0.000 1.172 9 E HN 0.198 8.559 8.360 0.002 0.000 0.404 10 G N 1.131 109.925 108.800 -0.009 0.000 2.460 10 G HA2 0.071 4.050 3.960 0.032 0.000 0.299 10 G HA3 0.071 4.053 3.960 0.037 0.000 0.299 10 G C -1.186 173.721 174.900 0.012 0.000 1.592 10 G CA 0.397 45.508 45.100 0.019 0.000 1.008 10 G HN 0.287 8.563 8.290 -0.023 0.000 0.513 11 G N 3.101 111.908 108.800 0.013 0.000 2.740 11 G HA2 0.358 4.324 3.960 0.011 0.000 0.296 11 G HA3 0.358 4.320 3.960 0.003 0.000 0.296 11 G C -1.441 173.466 174.900 0.011 0.000 1.439 11 G CA 0.463 45.569 45.100 0.009 0.000 1.066 11 G HN -0.244 8.055 8.290 0.014 0.000 0.527 12 V N 1.457 121.378 119.914 0.012 0.000 2.932 12 V HA 0.173 4.298 4.120 0.008 0.000 0.307 12 V C -0.723 175.376 176.094 0.008 0.000 1.147 12 V CA -0.516 61.790 62.300 0.010 0.000 0.951 12 V CB 2.969 34.799 31.823 0.012 0.000 1.031 12 V HN 0.015 8.213 8.190 0.012 0.000 0.426 13 D N 5.121 125.525 120.400 0.006 0.000 2.429 13 D HA -0.179 4.464 4.640 0.004 0.000 0.233 13 D C 0.448 176.751 176.300 0.005 0.000 1.202 13 D CA 0.473 54.475 54.000 0.005 0.000 0.879 13 D CB 0.878 41.680 40.800 0.004 0.000 1.212 13 D HN 0.074 8.448 8.370 0.006 0.000 0.465 14 M N 2.445 122.047 119.600 0.004 0.000 2.922 14 M HA -0.164 4.319 4.480 0.005 0.000 0.294 14 M C -0.075 176.227 176.300 0.004 0.000 1.556 14 M CA 1.194 56.496 55.300 0.004 0.000 1.568 14 M CB -1.311 31.291 32.600 0.004 0.000 1.462 14 M HN 0.261 8.553 8.290 0.004 0.000 0.489 15 Q N 6.849 126.652 119.800 0.004 0.000 2.226 15 Q HA -0.023 4.319 4.340 0.003 0.000 0.199 15 Q C 0.184 176.186 176.000 0.003 0.000 0.945 15 Q CA 1.277 57.082 55.803 0.003 0.000 0.861 15 Q CB 0.909 29.649 28.738 0.003 0.000 0.953 15 Q HN 0.488 8.746 8.270 0.005 0.015 0.490 16 Q N -3.132 116.670 119.800 0.003 0.000 2.578 16 Q HA 0.227 4.569 4.340 0.002 0.000 0.284 16 Q C -1.709 174.293 176.000 0.004 0.000 0.960 16 Q CA -0.283 55.522 55.803 0.003 0.000 0.809 16 Q CB 1.869 30.608 28.738 0.001 0.000 1.462 16 Q HN -0.208 8.065 8.270 0.005 0.000 0.392 17 S N -0.199 115.503 115.700 0.003 0.000 2.556 17 S HA 0.092 4.565 4.470 0.005 0.000 0.280 17 S C -0.357 174.245 174.600 0.003 0.000 1.141 17 S CA 0.208 58.411 58.200 0.004 0.000 0.883 17 S CB 0.835 64.038 63.200 0.006 0.000 1.103 17 S HN 0.037 8.348 8.310 0.002 0.000 0.453 18 Q N 4.910 124.712 119.800 0.003 0.000 3.035 18 Q HA 0.185 4.526 4.340 0.002 0.000 0.354 18 Q C -1.346 174.656 176.000 0.004 0.000 1.247 18 Q CA -0.564 55.240 55.803 0.002 0.000 1.068 18 Q CB -0.825 27.913 28.738 0.001 0.000 1.424 18 Q HN 0.310 8.583 8.270 0.004 0.000 0.486 19 V N -0.923 118.993 119.914 0.004 0.000 2.808 19 V HA 0.116 4.239 4.120 0.005 0.000 0.308 19 V C -0.565 175.532 176.094 0.004 0.000 1.099 19 V CA 0.033 62.336 62.300 0.005 0.000 0.920 19 V CB 2.649 34.476 31.823 0.007 0.000 1.014 19 V HN -0.600 7.530 8.190 0.004 0.062 0.425 20 Q N 5.332 125.135 119.800 0.004 0.000 2.302 20 Q HA 0.136 4.478 4.340 0.003 0.000 0.332 20 Q C -1.599 174.404 176.000 0.004 0.000 0.913 20 Q CA -0.051 55.755 55.803 0.004 0.000 1.098 20 Q CB -0.006 28.733 28.738 0.003 0.000 1.236 20 Q HN 0.170 8.443 8.270 0.005 0.000 0.436 21 L N -0.448 120.778 121.223 0.005 0.000 2.787 21 L HA 0.037 4.379 4.340 0.005 0.000 0.260 21 L C -1.814 175.060 176.870 0.006 0.000 0.921 21 L CA 0.443 55.286 54.840 0.005 0.000 0.984 21 L CB 1.964 44.026 42.059 0.006 0.000 1.519 21 L HN -0.649 7.510 8.230 0.005 0.074 0.452 22 Q N 4.809 124.612 119.800 0.005 0.000 2.349 22 Q HA 0.339 4.683 4.340 0.006 0.000 0.254 22 Q C -1.014 174.989 176.000 0.006 0.000 0.980 22 Q CA -0.596 55.210 55.803 0.005 0.000 0.924 22 Q CB -0.259 28.482 28.738 0.004 0.000 1.209 22 Q HN 0.285 8.558 8.270 0.005 0.000 0.445 23 C N 4.193 123.497 119.300 0.006 0.000 2.498 23 C HA 0.494 4.958 4.460 0.006 0.000 0.316 23 C C -1.830 173.164 174.990 0.007 0.000 1.209 23 C CA -3.740 55.282 59.018 0.007 0.000 1.518 23 C CB 2.719 30.464 27.740 0.008 0.000 2.147 23 C HN 0.215 8.449 8.230 0.007 0.000 0.483 24 P HA 0.185 4.608 4.420 0.005 0.000 0.271 24 P C -1.446 175.858 177.300 0.007 0.000 1.226 24 P CA 0.301 63.404 63.100 0.006 0.000 0.765 24 P CB -0.009 31.694 31.700 0.005 0.000 0.835 25 L N 1.134 122.361 121.223 0.006 0.000 2.933 25 L HA 0.375 4.720 4.340 0.008 0.000 0.271 25 L C -1.774 175.098 176.870 0.004 0.000 1.071 25 L CA -1.097 53.747 54.840 0.007 0.000 0.938 25 L CB 1.780 43.845 42.059 0.010 0.000 1.534 25 L HN -0.425 7.808 8.230 0.004 0.000 0.396 26 T N -3.831 110.725 114.554 0.003 0.000 2.909 26 T HA 0.460 4.807 4.350 -0.006 0.000 0.299 26 T C -2.654 172.042 174.700 -0.006 0.000 1.073 26 T CA -2.540 59.559 62.100 -0.003 0.000 0.999 26 T CB 1.219 70.086 68.868 -0.002 0.000 1.098 26 T HN -0.115 8.129 8.240 0.007 0.000 0.477 27 P HA 0.189 4.649 4.420 -0.027 -0.056 0.272 27 P C -1.521 175.762 177.300 -0.029 0.000 1.240 27 P CA -1.374 61.706 63.100 -0.033 0.000 0.791 27 P CB -0.547 31.116 31.700 -0.063 0.000 0.978 28 P HA -0.040 4.381 4.420 0.003 0.000 0.271 28 P C -1.684 175.600 177.300 -0.027 0.000 1.216 28 P CA -0.092 62.996 63.100 -0.020 0.000 0.776 28 P CB 0.729 32.410 31.700 -0.031 0.000 0.881 29 R N -0.271 120.226 120.500 -0.005 0.000 2.698 29 R HA 0.073 4.500 4.340 -0.017 -0.097 0.275 29 R C 0.080 176.387 176.300 0.011 0.000 1.001 29 R CA -1.184 54.913 56.100 -0.005 0.000 0.896 29 R CB 3.499 33.795 30.300 -0.007 0.000 1.218 29 R HN -0.033 8.243 8.270 0.010 0.000 0.462 30 G N 2.483 111.290 108.800 0.011 0.000 2.350 30 G HA2 -0.348 3.624 3.960 0.021 0.000 0.298 30 G HA3 -0.348 3.625 3.960 0.021 0.000 0.298 30 G C -1.413 173.509 174.900 0.037 0.000 1.037 30 G CA 0.611 45.724 45.100 0.022 0.000 1.074 30 G HN 0.503 8.795 8.290 0.004 0.000 0.511 31 L N 0.175 121.422 121.223 0.040 0.000 2.272 31 L HA 0.453 4.840 4.340 0.078 0.000 0.289 31 L C -1.853 175.057 176.870 0.068 0.000 1.032 31 L CA -0.532 54.346 54.840 0.064 0.000 0.810 31 L CB 0.507 42.602 42.059 0.061 0.000 1.205 31 L HN -0.555 7.692 8.230 0.028 0.000 0.422 32 Q N 6.053 125.902 119.800 0.082 0.000 2.633 32 Q HA 0.260 4.651 4.340 0.085 0.000 0.289 32 Q C -2.503 173.555 176.000 0.097 0.000 0.940 32 Q CA -0.611 55.243 55.803 0.084 0.000 0.785 32 Q CB 4.411 33.192 28.738 0.072 0.000 1.467 32 Q HN 0.054 8.376 8.270 0.087 0.000 0.401 33 V N -1.269 118.713 119.914 0.113 0.000 2.850 33 V HA 0.752 4.947 4.120 0.126 0.000 0.315 33 V C -1.123 175.077 176.094 0.177 0.000 1.064 33 V CA -2.571 59.818 62.300 0.147 0.000 0.979 33 V CB 2.146 34.063 31.823 0.157 0.000 1.039 33 V HN 0.195 8.452 8.190 0.111 0.000 0.452 34 S N 1.406 117.217 115.700 0.184 0.000 2.564 34 S HA 0.311 4.861 4.470 0.134 0.000 0.274 34 S C -1.858 172.765 174.600 0.038 0.000 1.124 34 S CA -0.858 57.412 58.200 0.117 0.000 0.869 34 S CB 3.738 66.974 63.200 0.060 0.000 1.105 34 S HN 0.459 8.882 8.310 0.188 0.000 0.472 35 I N 1.581 122.101 120.570 -0.083 0.000 2.365 35 I HA -0.011 4.023 4.170 -0.459 -0.139 0.291 35 I C -0.403 175.623 176.117 -0.152 0.000 1.004 35 I CA -0.653 60.484 61.300 -0.273 0.000 1.311 35 I CB 0.806 38.611 38.000 -0.325 0.000 1.401 35 I HN 0.201 8.393 8.210 -0.030 0.000 0.491 36 Q N 8.633 128.338 119.800 -0.158 0.000 2.275 36 Q HA -0.197 4.104 4.340 -0.064 0.000 0.293 36 Q C 0.791 176.746 176.000 -0.074 0.000 1.129 36 Q CA 1.065 56.814 55.803 -0.091 0.000 0.971 36 Q CB -0.112 28.575 28.738 -0.085 0.000 1.098 36 Q HN -0.093 8.045 8.270 -0.221 0.000 0.386 37 G N 5.010 113.781 108.800 -0.048 0.000 2.892 37 G HA2 -0.277 3.668 3.960 -0.026 0.000 0.686 37 G HA3 -0.277 3.662 3.960 -0.035 0.000 0.686 37 G C -1.649 173.229 174.900 -0.037 0.000 1.244 37 G CA -0.460 44.619 45.100 -0.036 0.000 0.947 37 G HN -0.201 8.065 8.290 -0.040 0.000 0.584 38 E N 1.651 121.837 120.200 -0.023 0.000 2.238 38 E HA -0.215 4.124 4.350 -0.018 0.000 0.264 38 E C -0.765 175.825 176.600 -0.017 0.000 1.136 38 E CA 0.271 56.661 56.400 -0.017 0.000 0.929 38 E CB 0.101 29.797 29.700 -0.008 0.000 1.010 38 E HN 0.146 8.495 8.360 -0.018 0.000 0.440 39 A N 5.340 128.148 122.820 -0.020 0.000 2.340 39 A HA 0.330 4.643 4.320 -0.012 0.000 0.331 39 A C -0.737 176.847 177.584 -0.001 0.000 1.140 39 A CA -0.567 51.462 52.037 -0.014 0.000 0.801 39 A CB 1.609 20.595 19.000 -0.024 0.000 1.234 39 A HN -0.099 8.036 8.150 -0.025 0.000 0.469 40 V N 0.976 120.892 119.914 0.003 0.000 2.398 40 V HA -0.029 4.098 4.120 0.010 0.000 0.236 40 V C -0.671 175.432 176.094 0.014 0.000 1.054 40 V CA 0.695 63.000 62.300 0.008 0.000 1.060 40 V CB 0.857 32.683 31.823 0.005 0.000 0.707 40 V HN 0.161 8.352 8.190 0.001 0.000 0.480 41 A N -1.041 121.786 122.820 0.013 0.000 2.385 41 A HA 0.159 4.493 4.320 0.023 0.000 0.290 41 A C -1.457 176.139 177.584 0.021 0.000 1.094 41 A CA -0.706 51.341 52.037 0.017 0.000 0.729 41 A CB 1.645 20.652 19.000 0.012 0.000 1.194 41 A HN -0.575 7.581 8.150 0.009 0.000 0.442 42 V N 4.246 124.180 119.914 0.035 0.000 2.716 42 V HA 0.113 4.251 4.120 0.030 0.000 0.304 42 V C -0.204 175.922 176.094 0.053 0.000 1.053 42 V CA -1.113 61.213 62.300 0.044 0.000 0.984 42 V CB 3.174 35.034 31.823 0.063 0.000 1.021 42 V HN -0.111 8.104 8.190 0.042 0.000 0.467 43 R N 3.928 124.457 120.500 0.050 0.000 2.531 43 R HA 0.627 5.233 4.340 0.044 -0.239 0.273 43 R C -1.595 174.753 176.300 0.080 0.000 1.070 43 R CA -3.024 53.107 56.100 0.051 0.000 1.112 43 R CB -0.006 30.315 30.300 0.035 0.000 1.049 43 R HN 0.168 8.463 8.270 0.041 0.000 0.508 44 P HA -0.119 4.406 4.420 0.175 0.000 0.271 44 P C 0.080 177.435 177.300 0.090 0.000 1.226 44 P CA 0.427 63.596 63.100 0.116 0.000 0.765 44 P CB 0.046 31.802 31.700 0.094 0.000 0.835 45 G N 3.518 112.379 108.800 0.102 0.000 2.179 45 G HA2 -0.327 3.798 3.960 0.027 0.000 0.220 45 G HA3 -0.327 3.654 3.960 0.035 0.000 0.220 45 G C -0.878 174.032 174.900 0.017 0.000 0.990 45 G CA -0.231 44.895 45.100 0.043 0.000 0.646 45 G HN -0.122 8.264 8.290 0.160 0.000 0.517 46 E N 2.112 122.336 120.200 0.039 0.000 2.115 46 E HA 0.151 4.500 4.350 -0.002 0.000 0.282 46 E C -0.241 176.356 176.600 -0.004 0.000 0.987 46 E CA -1.192 55.218 56.400 0.016 0.000 0.797 46 E CB 0.321 30.039 29.700 0.029 0.000 1.086 46 E HN -0.666 7.679 8.360 0.078 0.061 0.397 47 D N 4.078 124.451 120.400 -0.044 0.000 2.487 47 D HA -0.238 4.479 4.640 -0.129 -0.154 0.243 47 D C -0.724 175.548 176.300 -0.046 0.000 1.154 47 D CA 0.365 54.319 54.000 -0.076 0.000 0.876 47 D CB -0.235 40.518 40.800 -0.078 0.000 1.161 47 D HN 0.271 8.617 8.370 -0.041 0.000 0.478 48 V N 1.925 121.815 119.914 -0.040 0.000 2.612 48 V HA 0.228 4.310 4.120 -0.062 0.000 0.301 48 V C -1.703 174.357 176.094 -0.057 0.000 1.046 48 V CA -1.366 60.905 62.300 -0.049 0.000 0.946 48 V CB 2.024 33.834 31.823 -0.021 0.000 1.003 48 V HN 0.399 8.436 8.190 -0.062 0.115 0.459 49 L N 5.470 126.614 121.223 -0.131 0.000 2.307 49 L HA 0.255 4.725 4.340 -0.005 -0.132 0.284 49 L C -1.177 175.569 176.870 -0.206 0.000 1.023 49 L CA -0.934 53.852 54.840 -0.091 0.000 0.810 49 L CB 1.170 43.186 42.059 -0.071 0.000 1.231 49 L HN 0.241 8.372 8.230 -0.165 0.000 0.423 50 F N 3.739 123.658 119.950 -0.051 0.000 2.375 50 F HA 0.267 4.887 4.527 -0.025 -0.108 0.361 50 F C -0.306 175.457 175.800 -0.062 0.000 1.117 50 F CA -0.898 57.073 58.000 -0.049 0.000 1.037 50 F CB 2.126 41.087 39.000 -0.065 0.000 1.192 50 F HN -0.213 8.258 8.300 0.167 -0.070 0.452 51 V N 7.664 127.632 119.914 0.089 0.000 2.406 51 V HA 0.249 4.381 4.120 0.021 0.000 0.272 51 V C -1.735 174.397 176.094 0.063 0.000 1.043 51 V CA -0.945 61.381 62.300 0.043 0.000 0.915 51 V CB 0.818 32.646 31.823 0.008 0.000 0.988 51 V HN 1.074 9.287 8.190 0.038 0.000 0.466 52 V N 7.788 127.716 119.914 0.023 0.000 2.555 52 V HA 0.358 4.513 4.120 0.057 0.000 0.302 52 V C -1.839 174.260 176.094 0.008 0.000 1.038 52 V CA -1.692 60.621 62.300 0.022 0.000 0.887 52 V CB 2.114 33.925 31.823 -0.020 0.000 0.991 52 V HN 0.375 8.561 8.190 -0.007 0.000 0.434 53 R N 6.193 126.713 120.500 0.033 0.000 2.752 53 R HA 0.421 4.769 4.340 0.014 0.000 0.271 53 R C -2.928 173.402 176.300 0.051 0.000 1.026 53 R CA -0.416 55.701 56.100 0.029 0.000 0.901 53 R CB 4.082 34.395 30.300 0.022 0.000 1.243 53 R HN -0.103 8.199 8.270 0.053 0.000 0.463 54 Q N 0.474 120.302 119.800 0.046 0.000 2.451 54 Q HA 0.378 4.909 4.340 0.060 -0.154 0.281 54 Q C -0.403 175.619 176.000 0.037 0.000 1.099 54 Q CA -1.336 54.499 55.803 0.054 0.000 0.806 54 Q CB 2.881 31.662 28.738 0.071 0.000 1.419 54 Q HN 0.224 8.515 8.270 0.034 0.000 0.427 55 E N 2.400 122.620 120.200 0.033 0.000 2.033 55 E HA -0.142 4.221 4.350 0.021 0.000 0.189 55 E C 0.633 177.245 176.600 0.021 0.000 0.979 55 E CA 2.481 58.895 56.400 0.023 0.000 0.802 55 E CB 0.668 30.380 29.700 0.020 0.000 0.763 55 E HN 0.635 9.017 8.360 0.037 0.000 0.449 56 Q N -4.859 114.954 119.800 0.022 0.000 2.342 56 Q HA 0.195 4.545 4.340 0.017 0.000 0.261 56 Q C 0.786 176.801 176.000 0.026 0.000 0.841 56 Q CA -0.446 55.369 55.803 0.020 0.000 0.969 56 Q CB 2.116 30.863 28.738 0.014 0.000 1.136 56 Q HN -0.399 7.886 8.270 0.025 0.000 0.528 57 G N 0.790 109.611 108.800 0.036 0.000 2.467 57 G HA2 -0.364 3.724 3.960 0.061 0.000 0.302 57 G HA3 -0.364 3.648 3.960 0.057 -0.018 0.302 57 G C -0.376 174.548 174.900 0.040 0.000 0.930 57 G CA 1.173 46.303 45.100 0.050 0.000 1.008 57 G HN 0.297 8.609 8.290 0.036 0.000 0.512 58 D N -2.818 117.599 120.400 0.029 0.000 2.144 58 D HA -0.224 4.429 4.640 0.022 0.000 0.200 58 D C 0.751 177.067 176.300 0.026 0.000 0.978 58 D CA 1.886 55.900 54.000 0.023 0.000 0.833 58 D CB 0.251 41.059 40.800 0.014 0.000 0.961 58 D HN 0.148 8.520 8.370 0.024 0.014 0.470 59 V N -1.170 118.761 119.914 0.028 0.000 3.230 59 V HA -0.299 3.913 4.120 0.021 -0.080 0.302 59 V C -0.122 175.997 176.094 0.043 0.000 1.158 59 V CA 0.859 63.176 62.300 0.030 0.000 1.279 59 V CB 0.790 32.629 31.823 0.027 0.000 0.983 59 V HN -0.534 7.671 8.190 0.026 0.000 0.506 60 L N 3.337 124.584 121.223 0.039 0.000 2.543 60 L HA 0.144 4.510 4.340 0.043 0.000 0.231 60 L C -0.032 176.878 176.870 0.067 0.000 1.194 60 L CA -0.132 54.735 54.840 0.045 0.000 0.823 60 L CB -0.048 42.032 42.059 0.034 0.000 1.374 60 L HN 0.165 8.414 8.230 0.031 0.000 0.507 61 T N -1.767 112.827 114.554 0.067 0.000 2.542 61 T HA -0.275 4.140 4.350 0.107 0.000 0.246 61 T C -0.359 174.409 174.700 0.114 0.000 1.052 61 T CA 1.022 63.176 62.100 0.091 0.000 1.251 61 T CB -0.439 68.469 68.868 0.068 0.000 1.031 61 T HN -0.104 8.167 8.240 0.052 0.000 0.498 62 T N 7.064 121.733 114.554 0.192 0.000 2.952 62 T HA 0.305 4.852 4.350 0.078 -0.150 0.286 62 T C -0.877 173.983 174.700 0.266 0.000 1.024 62 T CA -0.608 61.586 62.100 0.157 0.000 1.029 62 T CB 2.612 71.510 68.868 0.050 0.000 1.094 62 T HN -0.071 8.322 8.240 0.255 0.000 0.515 63 K N 1.257 121.706 120.400 0.081 0.000 2.110 63 K HA 0.250 4.759 4.320 0.315 0.000 0.263 63 K C -1.280 175.340 176.600 0.034 0.000 0.975 63 K CA -0.686 55.697 56.287 0.160 0.000 0.895 63 K CB 1.726 34.262 32.500 0.061 0.000 1.060 63 K HN 0.399 8.638 8.250 -0.019 0.000 0.448 64 Y N -0.229 120.114 120.300 0.071 0.000 2.406 64 Y HA 0.686 5.529 4.550 0.063 -0.255 0.340 64 Y C -1.174 174.789 175.900 0.104 0.000 0.975 64 Y CA -1.926 56.226 58.100 0.087 0.000 1.056 64 Y CB 3.389 41.911 38.460 0.103 0.000 1.210 64 Y HN 0.786 9.333 8.280 0.445 0.000 0.448 65 Q N 2.245 122.152 119.800 0.178 0.000 2.363 65 Q HA 0.359 4.777 4.340 0.130 0.000 0.265 65 Q C -1.324 174.745 176.000 0.116 0.000 1.032 65 Q CA -1.071 54.804 55.803 0.119 0.000 0.746 65 Q CB 2.728 31.489 28.738 0.039 0.000 1.237 65 Q HN 0.306 8.646 8.270 0.115 0.000 0.475 66 V N 7.517 127.534 119.914 0.172 0.000 2.465 66 V HA 0.208 4.550 4.120 0.041 -0.197 0.279 66 V C -1.191 174.933 176.094 0.050 0.000 1.045 66 V CA -0.278 62.083 62.300 0.102 0.000 0.938 66 V CB 0.979 32.891 31.823 0.149 0.000 0.986 66 V HN -0.241 8.101 8.190 0.253 0.000 0.467 67 D N 7.447 127.840 120.400 -0.013 0.000 2.453 67 D HA 0.360 5.008 4.640 0.014 0.000 0.238 67 D C -0.078 176.188 176.300 -0.056 0.000 1.088 67 D CA -0.711 53.280 54.000 -0.014 0.000 0.854 67 D CB 1.000 41.791 40.800 -0.014 0.000 1.076 67 D HN 0.073 8.419 8.370 -0.040 0.000 0.533 68 L N 2.493 123.693 121.223 -0.039 0.000 2.156 68 L HA -0.175 4.036 4.340 -0.215 0.000 0.208 68 L C 1.775 178.640 176.870 -0.008 0.000 1.095 68 L CA 1.575 56.342 54.840 -0.122 0.000 0.770 68 L CB 0.333 42.249 42.059 -0.237 0.000 0.914 68 L HN -0.400 7.854 8.230 0.040 0.000 0.439 69 G N -2.452 106.373 108.800 0.042 0.000 2.299 69 G HA2 -0.408 3.581 3.960 0.049 0.000 0.237 69 G HA3 -0.408 3.595 3.960 0.072 0.000 0.237 69 G C -0.398 174.582 174.900 0.133 0.000 1.027 69 G CA 0.764 45.907 45.100 0.073 0.000 0.619 69 G HN -0.317 8.000 8.290 0.044 0.000 0.513 70 D N 1.310 121.814 120.400 0.172 0.000 2.881 70 D HA 0.151 4.929 4.640 0.229 0.000 0.240 70 D C 1.019 177.437 176.300 0.197 0.000 1.249 70 D CA -0.430 53.702 54.000 0.221 0.000 0.839 70 D CB -1.148 39.807 40.800 0.258 0.000 1.042 70 D HN -0.224 8.123 8.370 0.138 0.106 0.475 71 G N -1.421 107.467 108.800 0.146 0.000 2.396 71 G HA2 -0.429 3.573 3.960 0.070 0.000 0.242 71 G HA3 -0.429 3.599 3.960 0.113 0.000 0.242 71 G C -0.656 174.313 174.900 0.116 0.000 1.069 71 G CA 0.108 45.275 45.100 0.111 0.000 0.633 71 G HN -0.641 7.616 8.290 0.122 0.107 0.517 72 F N 3.531 123.509 119.950 0.046 0.000 2.578 72 F HA -0.107 4.445 4.527 0.041 0.000 0.381 72 F C -1.816 173.977 175.800 -0.011 0.000 1.069 72 F CA 0.968 58.994 58.000 0.044 0.000 1.231 72 F CB 0.531 39.626 39.000 0.159 0.000 1.086 72 F HN -0.410 7.971 8.300 0.339 0.122 0.564 73 K N 6.388 126.550 120.400 -0.396 0.000 2.482 73 K HA 0.411 4.703 4.320 -0.046 0.000 0.251 73 K C -1.398 174.975 176.600 -0.378 0.000 0.936 73 K CA -0.990 55.159 56.287 -0.229 0.000 0.791 73 K CB 2.806 35.215 32.500 -0.152 0.000 1.213 73 K HN -0.098 7.691 8.250 -0.767 0.000 0.428 74 A N 4.819 127.521 122.820 -0.197 0.000 2.515 74 A HA 0.477 4.576 4.320 -0.368 0.000 0.298 74 A C -2.860 174.527 177.584 -0.330 0.000 1.059 74 A CA -0.445 51.398 52.037 -0.323 0.000 0.698 74 A CB 3.039 21.851 19.000 -0.314 0.000 1.289 74 A HN 0.511 8.628 8.150 -0.054 0.000 0.404 75 M N 3.026 122.370 119.600 -0.427 0.000 2.043 75 M HA 0.371 4.887 4.480 -0.106 -0.100 0.322 75 M C -1.836 174.276 176.300 -0.313 0.000 0.962 75 M CA -0.379 54.771 55.300 -0.249 0.000 0.927 75 M CB 1.103 33.626 32.600 -0.129 0.000 1.466 75 M HN 0.006 8.024 8.290 -0.453 0.000 0.412 76 Y N 4.973 125.308 120.300 0.058 0.000 2.352 76 Y HA 0.166 4.731 4.550 0.025 0.000 0.326 76 Y C -1.757 174.198 175.900 0.091 0.000 1.166 76 Y CA -1.190 56.937 58.100 0.045 0.000 1.182 76 Y CB 1.893 40.357 38.460 0.007 0.000 1.216 76 Y HN 0.191 8.595 8.280 0.205 0.000 0.474 77 V N 1.236 121.268 119.914 0.196 0.000 2.444 77 V HA 0.147 4.439 4.120 0.288 0.000 0.294 77 V C -0.816 175.330 176.094 0.086 0.000 1.022 77 V CA -1.327 61.078 62.300 0.175 0.000 0.850 77 V CB 1.726 33.616 31.823 0.112 0.000 0.992 77 V HN 0.087 8.381 8.190 0.173 0.000 0.426 78 N N 3.980 122.736 118.700 0.092 0.000 2.780 78 N HA -0.452 4.331 4.740 0.072 0.000 0.248 78 N C 0.303 175.649 175.510 -0.273 0.000 1.102 78 N CA 0.809 53.839 53.050 -0.034 0.000 0.697 78 N CB -2.329 36.172 38.487 0.024 0.000 1.028 78 N HN 0.719 9.296 8.380 0.328 0.000 0.554 79 L N 0.373 121.205 121.223 -0.652 0.000 1.976 79 L HA -0.342 3.804 4.340 -0.323 0.000 0.223 79 L C 1.494 178.130 176.870 -0.391 0.000 1.081 79 L CA 4.501 59.000 54.840 -0.568 0.000 0.784 79 L CB -0.497 41.071 42.059 -0.818 0.000 0.896 79 L HN 0.334 7.977 8.230 -0.955 0.014 0.438 80 T N -4.835 109.458 114.554 -0.435 0.000 2.653 80 T HA -0.391 3.878 4.350 -0.135 0.000 0.268 80 T C 1.325 175.965 174.700 -0.100 0.000 1.035 80 T CA 3.295 65.295 62.100 -0.168 0.000 1.154 80 T CB -0.894 67.948 68.868 -0.043 0.000 0.862 80 T HN -0.310 7.464 8.240 -0.776 0.000 0.441 81 L N -1.328 119.842 121.223 -0.088 0.000 1.971 81 L HA -0.223 4.105 4.340 -0.021 0.000 0.215 81 L C 1.852 178.694 176.870 -0.047 0.000 1.072 81 L CA 2.558 57.373 54.840 -0.042 0.000 0.758 81 L CB 0.031 42.078 42.059 -0.020 0.000 0.889 81 L HN -0.707 7.381 8.230 -0.115 0.073 0.433 82 T N -4.988 109.528 114.554 -0.064 0.000 3.007 82 T HA -0.206 4.126 4.350 -0.030 0.000 0.270 82 T C 1.536 176.203 174.700 -0.055 0.000 1.107 82 T CA 1.149 63.219 62.100 -0.049 0.000 1.118 82 T CB -0.219 68.622 68.868 -0.045 0.000 0.889 82 T HN -0.206 7.982 8.240 -0.087 0.000 0.506 83 G N 2.726 111.480 108.800 -0.076 0.000 2.421 83 G HA2 -0.385 3.528 3.960 -0.078 0.000 0.300 83 G HA3 -0.385 3.547 3.960 -0.046 0.000 0.300 83 G C -0.575 174.290 174.900 -0.059 0.000 0.974 83 G CA 1.005 46.066 45.100 -0.065 0.000 1.062 83 G HN -0.244 7.810 8.290 -0.096 0.178 0.514 84 E N -0.214 119.938 120.200 -0.080 0.000 2.183 84 E HA 0.363 4.685 4.350 -0.047 0.000 0.271 84 E C -1.707 174.840 176.600 -0.088 0.000 0.919 84 E CA -3.319 53.041 56.400 -0.067 0.000 0.781 84 E CB 1.332 31.000 29.700 -0.053 0.000 1.140 84 E HN -0.450 7.845 8.360 -0.107 0.001 0.402 85 P HA 0.198 4.793 4.420 -0.033 -0.195 0.271 85 P C -1.140 176.127 177.300 -0.054 0.000 1.218 85 P CA -0.488 62.587 63.100 -0.041 0.000 0.780 85 P CB 1.101 32.788 31.700 -0.021 0.000 0.901 86 I N 2.563 123.116 120.570 -0.029 0.000 2.307 86 I HA 0.037 4.157 4.170 -0.083 0.000 0.287 86 I C -0.781 175.376 176.117 0.067 0.000 1.054 86 I CA -1.038 60.237 61.300 -0.041 0.000 1.218 86 I CB 0.802 38.714 38.000 -0.147 0.000 1.398 86 I HN -0.180 8.051 8.210 0.035 0.000 0.475 87 R N 9.690 130.211 120.500 0.035 0.000 2.441 87 R HA 0.229 4.819 4.340 0.024 -0.235 0.284 87 R C -0.973 175.321 176.300 -0.009 0.000 1.070 87 R CA -0.257 55.852 56.100 0.015 0.000 1.047 87 R CB 1.295 31.587 30.300 -0.013 0.000 1.016 87 R HN 0.326 8.612 8.270 0.026 0.000 0.477 88 H N 4.424 123.373 119.070 -0.202 0.000 3.154 88 H HA 0.137 4.403 4.556 -0.484 0.000 0.330 88 H C -2.076 172.980 175.328 -0.453 0.000 1.033 88 H CA 0.103 55.897 56.048 -0.424 0.000 1.393 88 H CB 3.291 32.733 29.762 -0.533 0.000 1.951 88 H HN 0.046 8.308 8.280 -0.030 0.000 0.466 89 R N 6.816 126.857 120.500 -0.766 0.000 2.474 89 R HA 0.265 4.410 4.340 -0.325 0.000 0.295 89 R C -1.950 173.962 176.300 -0.647 0.000 0.980 89 R CA -1.172 54.623 56.100 -0.509 0.000 0.934 89 R CB 2.135 32.262 30.300 -0.288 0.000 1.101 89 R HN 0.067 7.804 8.270 -0.888 0.000 0.469 90 Y N 2.349 122.553 120.300 -0.160 0.000 2.453 90 Y HA 0.128 4.571 4.550 -0.179 0.000 0.326 90 Y C -0.467 175.422 175.900 -0.019 0.000 1.186 90 Y CA -0.482 57.561 58.100 -0.095 0.000 1.200 90 Y CB 2.439 40.914 38.460 0.026 0.000 1.247 90 Y HN 0.186 8.454 8.280 -0.021 0.000 0.482 91 E N 0.581 120.918 120.200 0.228 0.000 2.121 91 E HA 0.088 4.495 4.350 0.096 0.000 0.194 91 E C -0.015 176.678 176.600 0.155 0.000 0.940 91 E CA 0.528 57.013 56.400 0.142 0.000 0.884 91 E CB 1.285 31.049 29.700 0.107 0.000 0.874 91 E HN 0.526 9.072 8.360 0.310 0.000 0.471 92 S N 0.127 115.942 115.700 0.191 0.000 2.525 92 S HA 0.364 4.891 4.470 0.094 0.000 0.290 92 S C -2.289 172.386 174.600 0.124 0.000 1.152 92 S CA -2.223 56.056 58.200 0.132 0.000 1.072 92 S CB 0.618 63.880 63.200 0.102 0.000 1.027 92 S HN -0.136 8.320 8.310 0.244 0.000 0.500 93 P HA -0.064 4.415 4.420 0.003 -0.057 0.271 93 P C -0.931 176.274 177.300 -0.158 0.000 1.218 93 P CA -0.433 62.651 63.100 -0.025 0.000 0.780 93 P CB 0.524 32.216 31.700 -0.014 0.000 0.901 94 G N 1.783 110.404 108.800 -0.298 0.000 2.249 94 G HA2 -0.178 3.621 3.960 -0.268 0.000 0.252 94 G HA3 -0.178 3.506 3.960 -0.460 0.000 0.252 94 G C -1.730 172.741 174.900 -0.715 0.000 1.697 94 G CA -0.457 44.381 45.100 -0.436 0.000 0.916 94 G HN -0.248 7.898 8.290 -0.241 0.000 0.725 95 I N 3.334 123.664 120.570 -0.400 0.000 2.906 95 I HA -0.276 3.915 4.170 -0.211 -0.147 0.301 95 I C -0.577 175.262 176.117 -0.463 0.000 1.221 95 I CA 1.918 63.040 61.300 -0.296 0.000 1.435 95 I CB 0.410 38.365 38.000 -0.076 0.000 1.345 95 I HN 0.127 8.182 8.210 -0.257 0.000 0.558 96 Y N 7.405 127.596 120.300 -0.183 0.000 2.496 96 Y HA 0.219 4.655 4.550 -0.189 0.000 0.331 96 Y C -0.771 174.954 175.900 -0.292 0.000 1.140 96 Y CA -1.544 56.429 58.100 -0.212 0.000 1.166 96 Y CB 3.162 41.479 38.460 -0.239 0.000 1.249 96 Y HN 0.452 8.583 8.280 -0.068 0.108 0.479 97 R N 1.006 121.419 120.500 -0.145 0.000 2.320 97 R HA 0.315 4.150 4.340 -0.842 0.000 0.319 97 R C -1.816 174.356 176.300 -0.214 0.000 0.969 97 R CA -0.605 55.224 56.100 -0.452 0.000 0.857 97 R CB 0.749 30.763 30.300 -0.477 0.000 1.160 97 R HN 0.555 8.838 8.270 0.021 0.000 0.491 98 V N 5.919 125.724 119.914 -0.181 0.000 2.532 98 V HA 0.947 5.235 4.120 -0.134 -0.249 0.295 98 V C -0.468 175.569 176.094 -0.095 0.000 1.041 98 V CA -1.904 60.316 62.300 -0.134 0.000 0.926 98 V CB 1.994 33.704 31.823 -0.188 0.000 0.992 98 V HN 0.532 8.593 8.190 -0.214 0.000 0.457 99 S N 4.939 120.586 115.700 -0.087 0.000 2.685 99 S HA 0.686 5.260 4.470 -0.002 -0.106 0.282 99 S C -2.152 172.430 174.600 -0.029 0.000 1.159 99 S CA -1.567 56.614 58.200 -0.030 0.000 0.833 99 S CB 3.500 66.695 63.200 -0.008 0.000 1.151 99 S HN 0.132 8.375 8.310 -0.111 0.000 0.485 100 V N -0.773 119.145 119.914 0.008 0.000 3.048 100 V HA 0.626 5.022 4.120 0.035 -0.255 0.303 100 V C -2.364 173.744 176.094 0.023 0.000 1.214 100 V CA -1.929 60.388 62.300 0.030 0.000 0.984 100 V CB 4.497 36.354 31.823 0.056 0.000 1.054 100 V HN 0.489 8.690 8.190 0.019 0.000 0.430 101 R N 6.268 126.776 120.500 0.013 0.000 2.575 101 R HA 0.395 4.723 4.340 -0.020 0.000 0.293 101 R C -2.280 173.955 176.300 -0.108 0.000 0.983 101 R CA -1.370 54.714 56.100 -0.028 0.000 0.887 101 R CB 3.730 34.016 30.300 -0.023 0.000 1.184 101 R HN -0.119 8.175 8.270 0.040 0.000 0.445 102 A N 5.688 128.416 122.820 -0.154 0.000 2.353 102 A HA 0.976 5.299 4.320 -0.430 -0.262 0.299 102 A C -2.309 175.196 177.584 -0.132 0.000 1.089 102 A CA -1.763 50.084 52.037 -0.317 0.000 0.736 102 A CB 3.542 22.237 19.000 -0.507 0.000 1.195 102 A HN 0.966 8.986 8.150 -0.078 0.083 0.447 103 E N 5.275 125.405 120.200 -0.117 0.000 2.343 103 E HA 0.318 4.852 4.350 0.087 -0.132 0.260 103 E C -1.661 174.929 176.600 -0.017 0.000 0.908 103 E CA -0.596 55.801 56.400 -0.006 0.000 0.814 103 E CB 3.257 32.946 29.700 -0.019 0.000 1.302 103 E HN -0.007 8.248 8.360 -0.174 0.000 0.408 104 N N 6.213 124.914 118.700 0.002 0.000 2.502 104 N HA 0.213 4.957 4.740 0.007 0.000 0.280 104 N C 0.023 175.546 175.510 0.022 0.000 1.223 104 N CA -0.939 52.116 53.050 0.008 0.000 0.966 104 N CB 2.145 40.636 38.487 0.006 0.000 1.203 104 N HN 0.536 8.829 8.380 0.016 0.097 0.565 105 T N -0.682 113.884 114.554 0.020 0.000 2.946 105 T HA -0.342 4.020 4.350 0.020 0.000 0.271 105 T C 0.858 175.570 174.700 0.020 0.000 1.104 105 T CA 3.318 65.430 62.100 0.019 0.000 1.114 105 T CB -0.042 68.837 68.868 0.017 0.000 0.867 105 T HN 0.392 8.644 8.240 0.020 0.000 0.513 106 A N -0.765 122.065 122.820 0.016 0.000 1.922 106 A HA 0.023 4.348 4.320 0.008 0.000 0.216 106 A C -0.469 177.117 177.584 0.004 0.000 1.370 106 A CA 0.830 52.871 52.037 0.007 0.000 0.627 106 A CB 0.619 19.619 19.000 -0.000 0.000 1.060 106 A HN 0.149 8.253 8.150 0.015 0.055 0.487 107 G N -4.308 104.484 108.800 -0.014 0.000 3.262 107 G HA2 0.288 4.219 3.960 -0.050 0.000 0.229 107 G HA3 0.288 4.171 3.960 -0.129 0.000 0.229 107 G C -2.494 172.401 174.900 -0.008 0.000 1.280 107 G CA -1.722 43.339 45.100 -0.065 0.000 0.951 107 G HN -0.209 8.074 8.290 -0.013 0.000 0.589 108 H N -3.084 115.961 119.070 -0.041 0.000 3.087 108 H HA 0.561 5.149 4.556 -0.087 -0.084 0.348 108 H C -2.447 172.848 175.328 -0.056 0.000 1.092 108 H CA -1.135 54.876 56.048 -0.062 0.000 1.285 108 H CB 2.907 32.637 29.762 -0.053 0.000 1.875 108 H HN 0.087 8.069 8.280 -0.496 0.000 0.512 109 D N 1.865 122.279 120.400 0.024 0.000 2.527 109 D HA 0.383 5.033 4.640 0.017 0.000 0.233 109 D C -2.061 174.252 176.300 0.021 0.000 1.063 109 D CA -0.521 53.483 54.000 0.007 0.000 0.880 109 D CB 3.976 44.759 40.800 -0.029 0.000 1.457 109 D HN 0.417 8.672 8.370 -0.010 0.109 0.475 110 E N 0.613 120.835 120.200 0.038 0.000 2.383 110 E HA 0.342 4.810 4.350 0.018 -0.107 0.275 110 E C -2.648 173.978 176.600 0.043 0.000 0.918 110 E CA -1.837 54.584 56.400 0.035 0.000 0.764 110 E CB 3.488 33.214 29.700 0.044 0.000 1.252 110 E HN 0.161 8.545 8.360 0.041 0.000 0.449 111 A N 2.111 124.960 122.820 0.048 0.000 2.594 111 A HA 0.394 4.752 4.320 0.064 0.000 0.291 111 A C -2.972 174.655 177.584 0.071 0.000 1.105 111 A CA -0.756 51.319 52.037 0.063 0.000 0.694 111 A CB 2.930 21.972 19.000 0.069 0.000 1.291 111 A HN 0.292 8.467 8.150 0.042 0.000 0.410 112 V N -0.553 119.422 119.914 0.101 0.000 2.733 112 V HA 0.398 4.679 4.120 0.088 -0.108 0.306 112 V C -1.632 174.585 176.094 0.204 0.000 1.084 112 V CA -0.749 61.632 62.300 0.134 0.000 0.905 112 V CB 2.903 34.832 31.823 0.176 0.000 1.010 112 V HN 0.131 8.384 8.190 0.105 0.000 0.424 113 L N 6.271 127.612 121.223 0.197 0.000 2.354 113 L HA 0.432 4.962 4.340 0.317 0.000 0.269 113 L C -2.269 174.791 176.870 0.316 0.000 1.005 113 L CA -1.323 53.688 54.840 0.284 0.000 0.819 113 L CB 4.306 46.534 42.059 0.281 0.000 1.311 113 L HN 0.902 9.079 8.230 0.108 0.118 0.423 114 F N 2.380 122.406 119.950 0.126 0.000 2.426 114 F HA 0.392 5.110 4.527 0.122 -0.118 0.348 114 F C -0.229 175.654 175.800 0.138 0.000 1.124 114 F CA -1.072 56.996 58.000 0.115 0.000 1.008 114 F CB 1.813 40.854 39.000 0.068 0.000 1.139 114 F HN 0.104 8.692 8.300 0.480 0.000 0.452 115 V N 4.067 124.119 119.914 0.229 0.000 2.630 115 V HA 0.236 4.479 4.120 0.205 0.000 0.305 115 V C -1.232 174.946 176.094 0.141 0.000 1.046 115 V CA -1.953 60.480 62.300 0.222 0.000 0.934 115 V CB 3.087 35.104 31.823 0.323 0.000 1.003 115 V HN 0.435 8.697 8.190 0.119 0.000 0.451 116 Q N 5.164 125.027 119.800 0.105 0.000 2.321 116 Q HA 0.314 4.648 4.340 -0.011 0.000 0.270 116 Q C -2.119 173.901 176.000 0.033 0.000 1.032 116 Q CA -1.630 54.196 55.803 0.039 0.000 0.784 116 Q CB 2.635 31.398 28.738 0.042 0.000 1.264 116 Q HN 0.273 8.611 8.270 0.113 0.000 0.448 117 V N 5.117 125.022 119.914 -0.015 0.000 2.398 117 V HA 0.471 4.762 4.120 0.046 -0.143 0.282 117 V C -1.869 174.218 176.094 -0.013 0.000 1.014 117 V CA -2.025 60.286 62.300 0.018 0.000 0.838 117 V CB 1.620 33.486 31.823 0.072 0.000 1.018 117 V HN 0.382 8.519 8.190 -0.088 0.000 0.432 118 S N 8.662 124.363 115.700 0.002 0.000 2.585 118 S HA 0.204 4.661 4.470 -0.022 0.000 0.277 118 S C -0.064 174.541 174.600 0.008 0.000 1.241 118 S CA -1.699 56.498 58.200 -0.005 0.000 1.041 118 S CB 2.668 65.867 63.200 -0.003 0.000 0.987 118 S HN -0.336 7.983 8.310 0.014 0.000 0.512 119 G N 2.956 111.757 108.800 0.003 0.000 2.518 119 G HA2 -0.006 3.966 3.960 0.020 0.000 0.284 119 G HA3 -0.006 3.958 3.960 0.007 0.000 0.284 119 G C -0.980 173.928 174.900 0.013 0.000 1.362 119 G CA -0.851 44.255 45.100 0.011 0.000 1.065 119 G HN 0.288 8.574 8.290 -0.007 0.000 0.561 120 P HA -0.088 4.340 4.420 0.013 0.000 0.239 120 P C -0.924 176.380 177.300 0.008 0.000 1.184 120 P CA -0.048 63.059 63.100 0.011 0.000 0.760 120 P CB 0.146 31.853 31.700 0.012 0.000 0.884 121 S N 0.442 116.145 115.700 0.005 0.000 2.566 121 S HA -0.068 4.404 4.470 0.003 0.000 0.280 121 S C 0.638 175.239 174.600 0.003 0.000 1.343 121 S CA 0.612 58.814 58.200 0.003 0.000 1.036 121 S CB 0.245 63.446 63.200 0.001 0.000 0.866 121 S HN -0.473 7.728 8.310 0.006 0.112 0.526 122 S N 2.407 118.108 115.700 0.002 0.000 2.537 122 S HA -0.291 4.181 4.470 0.003 0.000 0.280 122 S C 1.128 175.730 174.600 0.002 0.000 1.335 122 S CA 1.435 59.636 58.200 0.002 0.000 1.025 122 S CB 0.221 63.422 63.200 0.001 0.000 0.836 122 S HN 0.113 8.424 8.310 0.002 0.000 0.523 123 G N 0.000 108.801 108.800 0.002 0.000 5.446 123 G HA2 0.000 nan 3.960 nan 0.000 0.244 123 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 123 G CA 0.000 45.101 45.100 0.002 0.000 0.502 123 G HN 0.000 8.291 8.290 0.002 0.000 0.925