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 2com_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEEP SGVEGAAFQS RLPHDRMTSQ EAACFPDIIS GPQQTQKVFL DATA SEQUENCE FIRNRTLQLW LDNPKIQLTF EATLQQLEAP YNSDTVLVHR VHSYLERHGL DATA SEQUENCE INFGIYKRIK PLPTKKTGSG PSSG 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 3.971 3.960 0.019 0.000 0.244 1 G C 0.000 174.915 174.900 0.025 0.000 0.946 1 G CA 0.000 45.111 45.100 0.019 0.000 0.502 2 S N 2.810 118.529 115.700 0.032 0.000 2.506 2 S HA 0.090 4.580 4.470 0.034 0.000 0.291 2 S C -0.304 174.321 174.600 0.043 0.000 1.230 2 S CA 0.586 58.809 58.200 0.040 0.000 1.107 2 S CB -0.088 63.143 63.200 0.053 0.000 0.942 2 S HN -0.112 8.217 8.310 0.031 0.000 0.502 3 S N 3.865 119.586 115.700 0.035 0.000 2.607 3 S HA 0.353 4.846 4.470 0.038 0.000 0.303 3 S C -0.396 174.222 174.600 0.030 0.000 1.086 3 S CA -0.166 58.054 58.200 0.032 0.000 0.995 3 S CB 1.919 65.134 63.200 0.025 0.000 1.084 3 S HN 0.189 8.517 8.310 0.031 0.000 0.507 4 G N 1.570 110.386 108.800 0.027 0.000 2.591 4 G HA2 -0.096 3.876 3.960 0.019 0.000 0.104 4 G HA3 -0.096 3.879 3.960 0.025 0.000 0.104 4 G C -2.177 172.734 174.900 0.018 0.000 1.097 4 G CA -0.137 44.976 45.100 0.022 0.000 1.076 4 G HN 0.248 8.554 8.290 0.027 0.000 0.485 5 S N -0.006 115.703 115.700 0.014 0.000 2.677 5 S HA 0.441 4.915 4.470 0.006 0.000 0.283 5 S C -0.101 174.499 174.600 0.000 0.000 1.159 5 S CA -0.170 58.033 58.200 0.006 0.000 1.001 5 S CB 1.863 65.066 63.200 0.004 0.000 1.032 5 S HN -0.171 8.149 8.310 0.016 0.000 0.487 6 S N 3.977 119.671 115.700 -0.010 0.000 2.731 6 S HA 0.125 4.581 4.470 -0.023 0.000 0.244 6 S C 0.521 175.098 174.600 -0.038 0.000 1.084 6 S CA 0.049 58.232 58.200 -0.028 0.000 0.877 6 S CB 0.879 64.051 63.200 -0.046 0.000 0.798 6 S HN 0.398 8.704 8.310 -0.008 0.000 0.496 7 G N 1.819 110.598 108.800 -0.034 0.000 2.416 7 G HA2 -0.079 3.866 3.960 -0.025 0.000 0.203 7 G HA3 -0.079 3.859 3.960 -0.036 0.000 0.203 7 G C -1.449 173.423 174.900 -0.047 0.000 1.227 7 G CA -0.490 44.589 45.100 -0.035 0.000 1.041 7 G HN -0.181 8.093 8.290 -0.027 0.000 0.546 8 E N 0.214 120.387 120.200 -0.046 0.000 3.037 8 E HA 0.242 4.555 4.350 -0.060 0.000 0.220 8 E C -1.323 175.242 176.600 -0.057 0.000 1.142 8 E CA -0.640 55.729 56.400 -0.051 0.000 0.888 8 E CB -0.965 28.714 29.700 -0.035 0.000 1.329 8 E HN 0.419 8.756 8.360 -0.039 0.000 0.409 9 E N 1.258 121.411 120.200 -0.078 0.000 2.363 9 E HA 0.377 4.687 4.350 -0.067 0.000 0.281 9 E C -2.177 174.357 176.600 -0.110 0.000 0.953 9 E CA -1.812 54.541 56.400 -0.078 0.000 0.778 9 E CB -0.027 29.635 29.700 -0.064 0.000 1.220 9 E HN -0.057 8.246 8.360 -0.096 0.000 0.431 10 P HA 0.112 4.441 4.420 -0.151 0.000 0.282 10 P C -1.654 175.575 177.300 -0.119 0.000 1.286 10 P CA -0.201 62.829 63.100 -0.117 0.000 0.777 10 P CB 0.872 32.522 31.700 -0.083 0.000 1.184 11 S N -1.191 114.437 115.700 -0.120 0.000 2.564 11 S HA 0.158 4.571 4.470 -0.095 0.000 0.274 11 S C 1.079 175.627 174.600 -0.087 0.000 1.124 11 S CA -0.850 57.284 58.200 -0.110 0.000 0.869 11 S CB 1.239 64.352 63.200 -0.145 0.000 1.105 11 S HN -0.270 7.970 8.310 -0.117 0.000 0.472 12 G N 2.998 111.752 108.800 -0.077 0.000 2.751 12 G HA2 -0.006 3.919 3.960 -0.058 0.000 0.142 12 G HA3 -0.006 3.920 3.960 -0.057 0.000 0.142 12 G C 0.474 175.321 174.900 -0.088 0.000 1.783 12 G CA -0.093 44.966 45.100 -0.068 0.000 1.018 12 G HN 0.409 8.655 8.290 -0.074 0.000 0.474 13 V N 1.630 121.479 119.914 -0.108 0.000 2.295 13 V HA -0.402 3.749 4.120 -0.150 -0.121 0.246 13 V C 2.388 178.385 176.094 -0.162 0.000 1.049 13 V CA 3.345 65.547 62.300 -0.163 0.000 1.024 13 V CB -0.136 31.527 31.823 -0.266 0.000 0.648 13 V HN 0.084 8.219 8.190 -0.091 0.000 0.447 14 E N -0.222 119.878 120.200 -0.167 0.000 2.086 14 E HA -0.423 3.774 4.350 -0.255 0.000 0.200 14 E C 2.518 179.014 176.600 -0.173 0.000 1.012 14 E CA 2.946 59.206 56.400 -0.234 0.000 0.812 14 E CB -1.076 28.450 29.700 -0.290 0.000 0.743 14 E HN 0.481 8.756 8.360 -0.143 0.000 0.453 15 G N -1.443 107.287 108.800 -0.116 0.000 2.545 15 G HA2 -0.359 3.585 3.960 -0.028 0.000 0.222 15 G HA3 -0.359 3.566 3.960 -0.058 0.000 0.222 15 G C 0.551 175.491 174.900 0.067 0.000 1.126 15 G CA 1.885 46.965 45.100 -0.034 0.000 0.754 15 G HN -0.404 7.812 8.290 -0.126 -0.001 0.583 16 A N 1.339 124.161 122.820 0.003 0.000 1.948 16 A HA -0.343 4.017 4.320 0.066 0.000 0.220 16 A C 1.553 179.166 177.584 0.049 0.000 1.177 16 A CA 2.734 54.788 52.037 0.028 0.000 0.636 16 A CB -0.654 18.328 19.000 -0.030 0.000 0.815 16 A HN -0.149 7.845 8.150 -0.049 0.127 0.449 17 A N -2.417 120.417 122.820 0.024 0.000 1.898 17 A HA -0.185 4.160 4.320 0.042 0.000 0.214 17 A C 1.757 179.391 177.584 0.083 0.000 1.183 17 A CA 2.190 54.257 52.037 0.050 0.000 0.622 17 A CB -0.237 18.803 19.000 0.067 0.000 0.824 17 A HN -0.023 7.983 8.150 -0.025 0.129 0.444 18 F N 1.066 120.994 119.950 -0.037 0.000 2.032 18 F HA -0.560 3.974 4.527 0.011 0.000 0.297 18 F C 1.121 176.929 175.800 0.013 0.000 1.125 18 F CA 3.402 61.395 58.000 -0.012 0.000 1.202 18 F CB -0.173 38.803 39.000 -0.040 0.000 0.958 18 F HN -0.737 7.595 8.300 0.175 0.073 0.491 19 Q N -3.093 116.586 119.800 -0.201 0.000 2.242 19 Q HA -0.428 3.539 4.340 -0.623 0.000 0.211 19 Q C 0.730 176.572 176.000 -0.263 0.000 0.992 19 Q CA 1.946 57.566 55.803 -0.304 0.000 0.889 19 Q CB -0.333 28.426 28.738 0.035 0.000 0.913 19 Q HN -0.453 7.997 8.270 0.300 0.000 0.422 20 S N -0.622 114.997 115.700 -0.135 0.000 2.457 20 S HA 0.038 4.461 4.470 -0.077 0.000 0.289 20 S C -0.770 173.784 174.600 -0.076 0.000 1.163 20 S CA -1.487 56.671 58.200 -0.070 0.000 1.078 20 S CB 0.777 63.984 63.200 0.012 0.000 0.987 20 S HN -0.146 7.965 8.310 -0.074 0.155 0.482 21 R N 7.099 127.556 120.500 -0.071 0.000 3.152 21 R HA -0.095 4.204 4.340 -0.069 0.000 0.209 21 R C -1.043 175.262 176.300 0.010 0.000 1.649 21 R CA -0.007 56.065 56.100 -0.046 0.000 1.185 21 R CB -2.741 27.533 30.300 -0.044 0.000 1.258 21 R HN 0.527 8.756 8.270 -0.070 0.000 0.656 22 L N -0.025 121.217 121.223 0.032 0.000 2.653 22 L HA 0.462 4.830 4.340 0.047 0.000 0.257 22 L C -2.898 174.018 176.870 0.077 0.000 0.969 22 L CA -2.810 52.064 54.840 0.057 0.000 0.869 22 L CB 1.712 43.817 42.059 0.076 0.000 1.439 22 L HN -0.061 8.156 8.230 0.029 0.031 0.414 23 P HA 0.136 4.549 4.420 -0.011 0.000 0.271 23 P C -0.201 177.100 177.300 0.003 0.000 1.226 23 P CA -0.160 62.937 63.100 -0.005 0.000 0.765 23 P CB 0.523 32.199 31.700 -0.041 0.000 0.835 24 H N 1.607 120.694 119.070 0.027 0.000 2.539 24 H HA -0.118 4.439 4.556 0.001 0.000 0.267 24 H C -0.729 174.610 175.328 0.018 0.000 0.982 24 H CA 0.636 56.691 56.048 0.012 0.000 1.146 24 H CB -0.127 29.639 29.762 0.006 0.000 1.382 24 H HN 0.336 8.519 8.280 -0.162 0.000 0.577 25 D N -0.806 119.435 120.400 -0.264 0.000 2.431 25 D HA -0.006 4.597 4.640 -0.060 0.000 0.227 25 D C -1.030 175.242 176.300 -0.048 0.000 1.030 25 D CA 0.832 54.743 54.000 -0.148 0.000 0.897 25 D CB 0.642 41.310 40.800 -0.219 0.000 1.058 25 D HN -0.169 7.911 8.370 -0.336 0.088 0.500 26 R N -4.579 115.894 120.500 -0.045 0.000 2.950 26 R HA 0.200 4.544 4.340 0.006 0.000 0.253 26 R C -1.973 174.340 176.300 0.021 0.000 1.168 26 R CA -1.637 54.459 56.100 -0.007 0.000 1.014 26 R CB 2.048 32.337 30.300 -0.019 0.000 1.228 26 R HN -0.559 7.665 8.270 -0.078 0.000 0.487 27 M N -1.267 118.342 119.600 0.015 0.000 2.471 27 M HA 0.211 4.729 4.480 0.063 0.000 0.309 27 M C -0.166 176.144 176.300 0.016 0.000 1.186 27 M CA -0.473 54.839 55.300 0.019 0.000 1.008 27 M CB 1.583 34.152 32.600 -0.051 0.000 1.551 27 M HN 0.123 8.412 8.290 -0.001 0.000 0.477 28 T N -2.448 112.125 114.554 0.031 0.000 2.937 28 T HA 0.238 4.607 4.350 0.033 0.000 0.283 28 T C 0.753 175.478 174.700 0.041 0.000 1.012 28 T CA -2.357 59.769 62.100 0.043 0.000 0.997 28 T CB 2.334 71.246 68.868 0.074 0.000 1.136 28 T HN -0.230 8.033 8.240 0.038 0.000 0.551 29 S N 0.594 116.322 115.700 0.048 0.000 2.380 29 S HA -0.368 4.120 4.470 0.030 0.000 0.229 29 S C 1.881 176.522 174.600 0.069 0.000 1.043 29 S CA 3.497 61.725 58.200 0.047 0.000 1.038 29 S CB -0.241 62.987 63.200 0.047 0.000 0.872 29 S HN 0.402 8.741 8.310 0.048 0.000 0.456 30 Q N 1.640 121.508 119.800 0.113 0.000 1.965 30 Q HA -0.252 4.191 4.340 0.170 0.000 0.200 30 Q C 2.320 178.398 176.000 0.129 0.000 0.981 30 Q CA 3.632 59.543 55.803 0.181 0.000 0.834 30 Q CB -0.555 28.382 28.738 0.331 0.000 0.900 30 Q HN 0.033 8.365 8.270 0.118 0.008 0.426 31 E N -0.087 120.149 120.200 0.059 0.000 2.114 31 E HA -0.410 3.929 4.350 -0.017 0.000 0.199 31 E C 2.442 179.051 176.600 0.015 0.000 1.008 31 E CA 2.738 59.130 56.400 -0.013 0.000 0.810 31 E CB -0.815 28.848 29.700 -0.061 0.000 0.739 31 E HN -0.594 7.815 8.360 0.081 0.000 0.456 32 A N -1.665 121.147 122.820 -0.013 0.000 1.902 32 A HA -0.207 4.070 4.320 -0.073 0.000 0.217 32 A C 1.233 178.814 177.584 -0.005 0.000 1.181 32 A CA 3.047 55.067 52.037 -0.029 0.000 0.623 32 A CB -0.495 18.494 19.000 -0.019 0.000 0.818 32 A HN 0.496 8.638 8.150 0.003 0.009 0.443 33 A N -2.203 120.628 122.820 0.017 0.000 1.897 33 A HA -0.232 4.085 4.320 -0.004 0.000 0.215 33 A C 1.706 179.272 177.584 -0.030 0.000 1.181 33 A CA 2.465 54.507 52.037 0.008 0.000 0.620 33 A CB -0.568 18.453 19.000 0.035 0.000 0.821 33 A HN -0.531 7.548 8.150 0.037 0.093 0.443 34 C N -1.909 117.371 119.300 -0.034 0.000 2.446 34 C HA -0.156 4.183 4.460 -0.201 0.000 0.277 34 C C 0.223 174.901 174.990 -0.520 0.000 1.275 34 C CA 2.177 61.045 59.018 -0.250 0.000 1.727 34 C CB 0.771 28.365 27.740 -0.244 0.000 2.010 34 C HN 0.015 8.269 8.230 0.041 0.000 0.486 35 F N -1.737 118.114 119.950 -0.165 0.000 2.363 35 F HA 0.354 4.807 4.527 -0.123 0.000 0.366 35 F C -1.926 173.754 175.800 -0.199 0.000 1.083 35 F CA -2.907 54.965 58.000 -0.214 0.000 1.176 35 F CB -0.681 38.053 39.000 -0.443 0.000 1.432 35 F HN 0.024 8.297 8.300 0.141 0.112 0.482 36 P HA -0.032 4.479 4.420 -0.027 -0.107 0.216 36 P C 1.058 178.348 177.300 -0.017 0.000 1.153 36 P CA 2.162 65.249 63.100 -0.022 0.000 0.844 36 P CB 0.699 32.383 31.700 -0.027 0.000 0.787 37 D N -1.940 118.460 120.400 -0.000 0.000 2.123 37 D HA -0.320 4.320 4.640 -0.000 0.000 0.196 37 D C 1.512 177.806 176.300 -0.010 0.000 0.992 37 D CA 3.538 57.541 54.000 0.005 0.000 0.833 37 D CB -0.979 39.838 40.800 0.028 0.000 0.954 37 D HN 0.287 8.661 8.370 0.008 0.000 0.455 38 I N -2.713 117.837 120.570 -0.034 0.000 2.113 38 I HA -0.357 3.780 4.170 -0.055 0.000 0.238 38 I C 1.987 178.036 176.117 -0.114 0.000 1.070 38 I CA 1.858 63.091 61.300 -0.111 0.000 1.332 38 I CB -0.573 37.217 38.000 -0.349 0.000 1.044 38 I HN -0.693 7.506 8.210 -0.004 0.009 0.402 39 I N -0.064 120.429 120.570 -0.128 0.000 2.361 39 I HA -0.306 3.805 4.170 -0.100 0.000 0.251 39 I C 1.215 177.303 176.117 -0.047 0.000 1.133 39 I CA 1.943 63.188 61.300 -0.090 0.000 1.413 39 I CB 0.656 38.609 38.000 -0.078 0.000 1.073 39 I HN -0.556 7.572 8.210 -0.136 0.000 0.424 40 S N -2.231 113.448 115.700 -0.035 0.000 2.582 40 S HA 0.134 4.594 4.470 -0.017 0.000 0.249 40 S C -0.493 174.100 174.600 -0.012 0.000 1.072 40 S CA -0.485 57.703 58.200 -0.019 0.000 1.115 40 S CB 0.063 63.255 63.200 -0.014 0.000 0.790 40 S HN -0.319 7.861 8.310 -0.039 0.106 0.459 41 G N 0.574 109.366 108.800 -0.013 0.000 3.042 41 G HA2 0.411 4.371 3.960 0.001 0.000 0.278 41 G HA3 0.411 4.371 3.960 0.001 0.000 0.278 41 G C -3.319 171.582 174.900 0.002 0.000 1.371 41 G CA -1.947 43.152 45.100 -0.002 0.000 1.009 41 G HN -0.734 7.445 8.290 -0.023 0.097 0.523 42 P HA 0.235 4.661 4.420 0.009 0.000 0.271 42 P C 0.679 177.990 177.300 0.019 0.000 1.218 42 P CA -0.957 62.150 63.100 0.013 0.000 0.780 42 P CB 0.694 32.403 31.700 0.015 0.000 0.901 43 Q N 2.253 122.064 119.800 0.018 0.000 2.224 43 Q HA -0.502 3.852 4.340 0.023 0.000 0.213 43 Q C 1.798 177.822 176.000 0.040 0.000 0.998 43 Q CA 3.627 59.445 55.803 0.025 0.000 0.895 43 Q CB -1.148 27.603 28.738 0.023 0.000 0.926 43 Q HN 0.617 8.896 8.270 0.014 0.000 0.417 44 Q N -0.585 119.239 119.800 0.038 0.000 1.993 44 Q HA -0.225 4.149 4.340 0.058 0.000 0.202 44 Q C 2.344 178.387 176.000 0.071 0.000 0.984 44 Q CA 3.142 58.976 55.803 0.050 0.000 0.837 44 Q CB -1.087 27.671 28.738 0.034 0.000 0.902 44 Q HN 0.387 8.649 8.270 0.029 0.026 0.423 45 T N 3.515 118.104 114.554 0.058 0.000 2.665 45 T HA -0.491 3.912 4.350 0.089 0.000 0.268 45 T C 1.998 176.752 174.700 0.090 0.000 1.035 45 T CA 5.386 67.530 62.100 0.072 0.000 1.151 45 T CB -0.481 68.415 68.868 0.047 0.000 0.862 45 T HN -0.523 7.743 8.240 0.043 0.000 0.438 46 Q N 0.206 120.042 119.800 0.060 0.000 2.061 46 Q HA -0.423 3.928 4.340 0.019 0.000 0.204 46 Q C 2.352 178.435 176.000 0.139 0.000 0.984 46 Q CA 3.500 59.339 55.803 0.061 0.000 0.846 46 Q CB -0.133 28.621 28.738 0.026 0.000 0.902 46 Q HN -0.373 7.920 8.270 0.043 0.003 0.421 47 K N -0.347 120.126 120.400 0.121 0.000 2.057 47 K HA -0.366 4.032 4.320 0.130 0.000 0.207 47 K C 2.471 179.171 176.600 0.167 0.000 1.049 47 K CA 3.569 59.939 56.287 0.139 0.000 0.931 47 K CB -0.148 32.429 32.500 0.128 0.000 0.714 47 K HN -0.421 7.886 8.250 0.095 0.000 0.440 48 V N -0.942 119.091 119.914 0.198 0.000 2.324 48 V HA -0.445 3.904 4.120 0.382 0.000 0.250 48 V C 1.790 177.986 176.094 0.171 0.000 1.060 48 V CA 3.673 66.130 62.300 0.260 0.000 1.042 48 V CB -0.742 31.233 31.823 0.253 0.000 0.650 48 V HN 0.146 8.439 8.190 0.172 0.000 0.450 49 F N 1.312 121.260 119.950 -0.002 0.000 2.128 49 F HA -0.333 4.148 4.527 -0.077 0.000 0.295 49 F C 0.975 176.694 175.800 -0.134 0.000 1.100 49 F CA 3.217 61.154 58.000 -0.105 0.000 1.260 49 F CB 0.166 39.037 39.000 -0.215 0.000 1.009 49 F HN -0.594 7.876 8.300 0.294 0.006 0.476 50 L N -1.985 119.266 121.223 0.045 0.000 2.450 50 L HA -0.403 3.756 4.340 -0.301 0.000 0.224 50 L C 1.914 178.671 176.870 -0.188 0.000 1.149 50 L CA 2.517 57.298 54.840 -0.099 0.000 0.816 50 L CB -0.584 41.535 42.059 0.100 0.000 0.932 50 L HN 0.016 8.432 8.230 0.310 0.000 0.449 51 F N 0.489 120.220 119.950 -0.365 0.000 2.437 51 F HA -0.091 4.228 4.527 -0.347 0.000 0.288 51 F C 0.787 176.276 175.800 -0.518 0.000 1.085 51 F CA 2.167 59.870 58.000 -0.495 0.000 1.430 51 F CB 0.976 39.450 39.000 -0.878 0.000 1.120 51 F HN -0.432 7.654 8.300 -0.054 0.182 0.556 52 I N 0.665 121.139 120.570 -0.159 0.000 2.286 52 I HA -0.657 3.540 4.170 0.046 0.000 0.248 52 I C 1.583 177.549 176.117 -0.251 0.000 1.115 52 I CA 4.433 65.663 61.300 -0.118 0.000 1.392 52 I CB -0.320 37.636 38.000 -0.074 0.000 1.065 52 I HN -0.471 7.547 8.210 -0.176 0.086 0.418 53 R N -0.727 119.509 120.500 -0.440 0.000 2.061 53 R HA -0.415 3.758 4.340 -0.277 0.000 0.230 53 R C 1.620 177.761 176.300 -0.266 0.000 1.140 53 R CA 3.964 59.836 56.100 -0.379 0.000 0.940 53 R CB -0.153 29.816 30.300 -0.552 0.000 0.839 53 R HN -0.237 7.660 8.270 -0.602 0.012 0.429 54 N N -0.903 117.613 118.700 -0.307 0.000 2.060 54 N HA -0.338 4.302 4.740 -0.166 0.000 0.195 54 N C 2.222 177.566 175.510 -0.278 0.000 1.028 54 N CA 3.042 55.935 53.050 -0.262 0.000 0.861 54 N CB -0.590 37.712 38.487 -0.308 0.000 1.029 54 N HN -0.624 7.541 8.380 -0.358 0.000 0.428 55 R N -0.400 119.851 120.500 -0.415 0.000 2.083 55 R HA -0.236 3.909 4.340 -0.325 0.000 0.237 55 R C 2.058 178.280 176.300 -0.130 0.000 1.137 55 R CA 2.998 58.903 56.100 -0.325 0.000 0.951 55 R CB -0.415 29.670 30.300 -0.359 0.000 0.851 55 R HN -0.080 7.860 8.270 -0.550 0.000 0.434 56 T N 2.421 116.914 114.554 -0.100 0.000 2.699 56 T HA -0.328 4.040 4.350 0.029 0.000 0.268 56 T C 1.828 176.536 174.700 0.014 0.000 1.036 56 T CA 4.591 66.678 62.100 -0.020 0.000 1.147 56 T CB -0.606 68.239 68.868 -0.037 0.000 0.862 56 T HN -0.477 7.600 8.240 -0.149 0.074 0.446 57 L N 0.160 121.377 121.223 -0.010 0.000 2.093 57 L HA -0.401 4.034 4.340 0.159 0.000 0.208 57 L C 2.032 178.980 176.870 0.130 0.000 1.085 57 L CA 3.094 57.991 54.840 0.096 0.000 0.755 57 L CB -0.678 41.416 42.059 0.059 0.000 0.904 57 L HN -0.199 7.893 8.230 -0.069 0.097 0.435 58 Q N -0.710 119.103 119.800 0.021 0.000 2.002 58 Q HA -0.382 3.954 4.340 -0.005 0.000 0.204 58 Q C 2.863 178.869 176.000 0.010 0.000 0.988 58 Q CA 3.222 59.021 55.803 -0.006 0.000 0.843 58 Q CB -0.160 28.542 28.738 -0.060 0.000 0.908 58 Q HN -0.473 7.666 8.270 -0.033 0.112 0.420 59 L N -2.621 118.620 121.223 0.030 0.000 2.079 59 L HA -0.322 4.020 4.340 0.003 0.000 0.210 59 L C 2.393 179.301 176.870 0.062 0.000 1.081 59 L CA 2.958 57.821 54.840 0.037 0.000 0.752 59 L CB -0.682 41.411 42.059 0.056 0.000 0.896 59 L HN -0.549 7.694 8.230 0.022 0.000 0.433 60 W N -0.851 120.407 121.300 -0.070 0.000 2.381 60 W HA -0.304 4.299 4.660 -0.094 0.000 0.301 60 W C 0.334 176.790 176.519 -0.106 0.000 1.205 60 W CA 2.354 59.637 57.345 -0.104 0.000 1.285 60 W CB 0.171 29.541 29.460 -0.149 0.000 1.133 60 W HN -0.758 7.470 8.180 0.242 0.097 0.521 61 L N -2.883 118.170 121.223 -0.285 0.000 2.275 61 L HA -0.280 3.661 4.340 -0.664 0.000 0.215 61 L C 1.444 178.134 176.870 -0.300 0.000 1.119 61 L CA 1.791 56.407 54.840 -0.372 0.000 0.790 61 L CB -0.077 41.925 42.059 -0.095 0.000 0.919 61 L HN -0.066 7.987 8.230 0.020 0.189 0.443 62 D N -0.656 119.618 120.400 -0.209 0.000 2.216 62 D HA -0.062 4.491 4.640 -0.144 0.000 0.208 62 D C 0.426 176.618 176.300 -0.182 0.000 0.960 62 D CA 1.756 55.663 54.000 -0.154 0.000 0.861 62 D CB 0.769 41.517 40.800 -0.087 0.000 0.985 62 D HN -0.433 7.684 8.370 -0.159 0.157 0.493 63 N N -2.484 116.090 118.700 -0.211 0.000 2.642 63 N HA 0.456 5.087 4.740 -0.182 0.000 0.308 63 N C -1.658 173.665 175.510 -0.312 0.000 1.914 63 N CA -2.641 50.294 53.050 -0.191 0.000 0.893 63 N CB 0.304 38.742 38.487 -0.082 0.000 1.322 63 N HN -0.315 7.941 8.380 -0.207 0.000 0.490 64 P HA 0.051 3.443 4.420 -1.710 0.002 0.239 64 P C -0.767 176.176 177.300 -0.596 0.000 1.184 64 P CA 0.823 63.189 63.100 -1.224 0.000 0.760 64 P CB 0.172 30.911 31.700 -1.601 0.000 0.884 65 K N -5.973 114.244 120.400 -0.305 0.000 2.365 65 K HA -0.174 4.059 4.320 -0.146 0.000 0.199 65 K C 0.006 176.575 176.600 -0.052 0.000 1.045 65 K CA 1.057 57.256 56.287 -0.147 0.000 0.962 65 K CB -0.034 32.402 32.500 -0.106 0.000 0.759 65 K HN 0.058 8.038 8.250 -0.291 0.095 0.469 66 I N -5.276 115.283 120.570 -0.019 0.000 2.892 66 I HA 0.237 4.456 4.170 0.082 0.000 0.306 66 I C -1.492 174.729 176.117 0.173 0.000 1.078 66 I CA -1.737 59.606 61.300 0.072 0.000 1.032 66 I CB 2.949 40.983 38.000 0.055 0.000 1.229 66 I HN -0.655 7.467 8.210 -0.071 0.046 0.435 67 Q N 1.772 121.701 119.800 0.215 0.000 2.311 67 Q HA -0.114 4.410 4.340 0.308 0.000 0.272 67 Q C -1.474 174.667 176.000 0.236 0.000 1.012 67 Q CA -0.810 55.162 55.803 0.282 0.000 0.891 67 Q CB 0.271 29.223 28.738 0.357 0.000 1.201 67 Q HN 0.144 8.531 8.270 0.195 0.000 0.391 68 L N 5.618 127.006 121.223 0.274 0.000 2.302 68 L HA 0.222 4.683 4.340 0.202 0.000 0.285 68 L C -0.562 176.440 176.870 0.220 0.000 1.090 68 L CA -1.425 53.578 54.840 0.273 0.000 0.866 68 L CB 0.194 42.470 42.059 0.361 0.000 1.244 68 L HN -0.397 8.275 8.230 0.272 -0.279 0.435 69 T N 2.287 116.882 114.554 0.069 0.000 2.802 69 T HA -0.047 4.282 4.350 -0.035 0.000 0.305 69 T C 0.890 175.432 174.700 -0.263 0.000 1.053 69 T CA -0.679 61.391 62.100 -0.050 0.000 1.058 69 T CB 1.477 70.349 68.868 0.006 0.000 0.988 69 T HN -0.374 7.916 8.240 0.083 0.000 0.539 70 F N 4.046 123.720 119.950 -0.461 0.000 2.134 70 F HA -0.305 3.735 4.527 -0.812 0.000 0.299 70 F C 1.047 176.722 175.800 -0.209 0.000 1.097 70 F CA 4.049 61.752 58.000 -0.496 0.000 1.264 70 F CB -0.203 38.546 39.000 -0.419 0.000 1.001 70 F HN 0.542 8.801 8.300 -0.068 0.000 0.479 71 E N -0.750 119.364 120.200 -0.143 0.000 2.023 71 E HA -0.412 3.742 4.350 -0.327 0.000 0.196 71 E C 2.280 178.748 176.600 -0.219 0.000 1.003 71 E CA 3.905 60.194 56.400 -0.185 0.000 0.809 71 E CB -0.969 28.745 29.700 0.023 0.000 0.755 71 E HN 0.198 8.624 8.360 0.111 0.000 0.449 72 A N -1.024 121.725 122.820 -0.119 0.000 1.881 72 A HA -0.402 3.887 4.320 -0.051 0.000 0.219 72 A C 2.143 179.670 177.584 -0.095 0.000 1.215 72 A CA 3.319 55.312 52.037 -0.073 0.000 0.648 72 A CB -0.980 18.008 19.000 -0.019 0.000 0.832 72 A HN -0.522 7.582 8.150 -0.078 0.000 0.455 73 T N 1.093 115.574 114.554 -0.122 0.000 2.685 73 T HA -0.470 3.878 4.350 -0.003 0.000 0.268 73 T C 2.045 176.666 174.700 -0.132 0.000 1.034 73 T CA 4.770 66.822 62.100 -0.079 0.000 1.149 73 T CB -0.159 68.699 68.868 -0.018 0.000 0.860 73 T HN -0.665 7.488 8.240 -0.144 0.000 0.449 74 L N 0.544 121.586 121.223 -0.301 0.000 1.976 74 L HA -0.375 3.851 4.340 -0.190 0.000 0.209 74 L C 0.555 177.356 176.870 -0.116 0.000 1.071 74 L CA 3.155 57.835 54.840 -0.268 0.000 0.746 74 L CB -0.145 41.623 42.059 -0.486 0.000 0.890 74 L HN -0.470 7.394 8.230 -0.453 0.094 0.432 75 Q N -3.829 115.906 119.800 -0.109 0.000 2.045 75 Q HA -0.413 3.904 4.340 -0.037 0.000 0.206 75 Q C 2.561 178.552 176.000 -0.015 0.000 0.991 75 Q CA 2.602 58.377 55.803 -0.047 0.000 0.851 75 Q CB 0.256 28.971 28.738 -0.038 0.000 0.911 75 Q HN -0.049 8.128 8.270 -0.154 0.000 0.418 76 Q N -3.015 116.779 119.800 -0.010 0.000 2.124 76 Q HA -0.238 4.115 4.340 0.021 0.000 0.202 76 Q C 1.208 177.242 176.000 0.057 0.000 0.977 76 Q CA 1.280 57.096 55.803 0.021 0.000 0.850 76 Q CB 0.321 29.072 28.738 0.021 0.000 0.901 76 Q HN -0.323 7.930 8.270 -0.029 0.000 0.429 77 L N -1.199 120.061 121.223 0.063 0.000 2.482 77 L HA -0.179 4.290 4.340 0.216 0.000 0.273 77 L C -0.870 176.082 176.870 0.136 0.000 1.228 77 L CA 0.566 55.494 54.840 0.147 0.000 0.827 77 L CB 0.855 42.995 42.059 0.135 0.000 1.099 77 L HN -0.547 7.584 8.230 0.020 0.111 0.494 78 E N -2.563 117.764 120.200 0.211 0.000 2.191 78 E HA 0.175 4.535 4.350 0.017 0.000 0.263 78 E C -1.066 175.451 176.600 -0.139 0.000 0.881 78 E CA -2.174 54.258 56.400 0.054 0.000 0.757 78 E CB 1.566 31.300 29.700 0.057 0.000 1.147 78 E HN -0.003 8.596 8.360 0.398 0.000 0.414 79 A N 4.982 127.698 122.820 -0.174 0.000 2.552 79 A HA -0.164 4.194 4.320 -0.218 -0.169 0.241 79 A C -0.842 176.365 177.584 -0.629 0.000 1.103 79 A CA -0.749 51.115 52.037 -0.287 0.000 0.789 79 A CB -1.164 17.739 19.000 -0.162 0.000 1.050 79 A HN 0.505 8.598 8.150 -0.096 0.000 0.515 80 P HA -0.099 4.203 4.420 -0.195 0.000 0.239 80 P C -0.086 177.110 177.300 -0.173 0.000 1.184 80 P CA 0.911 63.827 63.100 -0.305 0.000 0.760 80 P CB 0.289 31.858 31.700 -0.219 0.000 0.884 81 Y N -0.818 119.414 120.300 -0.115 0.000 2.014 81 Y HA -0.558 3.974 4.550 -0.029 0.000 0.272 81 Y C 2.042 177.946 175.900 0.005 0.000 1.164 81 Y CA 3.214 61.279 58.100 -0.058 0.000 1.114 81 Y CB -1.842 36.565 38.460 -0.088 0.000 0.961 81 Y HN -0.705 6.819 8.280 -1.113 0.088 0.489 82 N N -4.617 114.169 118.700 0.143 0.000 2.289 82 N HA -0.323 4.473 4.740 0.093 0.000 0.184 82 N C 1.373 176.919 175.510 0.061 0.000 1.016 82 N CA 2.122 55.221 53.050 0.081 0.000 0.872 82 N CB -1.186 37.324 38.487 0.038 0.000 0.973 82 N HN -0.067 8.456 8.380 0.118 -0.072 0.433 83 S N -1.167 114.550 115.700 0.028 0.000 2.378 83 S HA -0.293 4.187 4.470 0.016 0.000 0.229 83 S C 0.468 175.107 174.600 0.066 0.000 1.052 83 S CA 2.488 60.702 58.200 0.024 0.000 1.084 83 S CB -0.202 62.992 63.200 -0.009 0.000 0.950 83 S HN -0.191 7.993 8.310 -0.005 0.122 0.440 84 D N 0.948 121.404 120.400 0.093 0.000 2.483 84 D HA 0.253 4.957 4.640 0.107 0.000 0.220 84 D C 0.395 176.801 176.300 0.177 0.000 1.173 84 D CA -0.354 53.720 54.000 0.124 0.000 0.964 84 D CB -0.992 39.887 40.800 0.130 0.000 1.046 84 D HN -0.734 7.691 8.370 0.092 0.000 0.517 85 T N 0.912 115.582 114.554 0.193 0.000 2.684 85 T HA -0.398 4.143 4.350 0.319 0.000 0.267 85 T C 1.436 176.359 174.700 0.371 0.000 1.036 85 T CA 3.693 65.983 62.100 0.317 0.000 1.148 85 T CB 0.156 69.229 68.868 0.341 0.000 0.863 85 T HN -0.394 7.939 8.240 0.155 0.000 0.436 86 V N 0.911 120.967 119.914 0.237 0.000 2.370 86 V HA -0.456 3.749 4.120 0.140 0.000 0.252 86 V C 0.962 177.227 176.094 0.286 0.000 1.068 86 V CA 3.052 65.468 62.300 0.194 0.000 1.061 86 V CB -0.039 31.856 31.823 0.119 0.000 0.656 86 V HN -0.244 8.056 8.190 0.183 0.000 0.455 87 L N -1.354 120.047 121.223 0.297 0.000 2.044 87 L HA -0.247 4.339 4.340 0.410 0.000 0.205 87 L C 1.645 178.751 176.870 0.393 0.000 1.075 87 L CA 3.108 58.159 54.840 0.351 0.000 0.747 87 L CB -0.260 41.970 42.059 0.284 0.000 0.903 87 L HN -0.738 7.533 8.230 0.253 0.111 0.435 88 V N -1.448 118.688 119.914 0.370 0.000 2.568 88 V HA -0.549 3.722 4.120 0.252 0.000 0.253 88 V C 2.266 178.713 176.094 0.588 0.000 1.072 88 V CA 4.359 66.877 62.300 0.364 0.000 1.084 88 V CB -1.204 30.739 31.823 0.200 0.000 0.676 88 V HN -0.536 7.792 8.190 0.335 0.063 0.469 89 H N 0.349 119.777 119.070 0.596 0.000 2.403 89 H HA -0.116 4.756 4.556 0.527 0.000 0.298 89 H C 2.413 177.918 175.328 0.295 0.000 1.059 89 H CA 3.816 60.077 56.048 0.356 0.000 1.363 89 H CB 0.592 30.297 29.762 -0.095 0.000 1.410 89 H HN 0.055 8.614 8.280 0.683 0.131 0.528 90 R N -1.218 119.592 120.500 0.518 0.000 2.153 90 R HA -0.136 4.426 4.340 0.370 0.000 0.218 90 R C 2.372 179.086 176.300 0.690 0.000 1.072 90 R CA 3.039 59.435 56.100 0.494 0.000 0.990 90 R CB 0.132 30.712 30.300 0.467 0.000 0.889 90 R HN -0.581 7.898 8.270 0.510 0.097 0.452 91 V N 0.919 121.207 119.914 0.622 0.000 2.302 91 V HA -0.498 3.990 4.120 0.613 0.000 0.243 91 V C 1.063 177.356 176.094 0.331 0.000 1.036 91 V CA 5.205 67.760 62.300 0.425 0.000 1.020 91 V CB 0.003 31.860 31.823 0.056 0.000 0.657 91 V HN 0.507 8.898 8.190 0.537 0.122 0.453 92 H N -0.491 118.698 119.070 0.197 0.000 2.460 92 H HA -0.393 4.198 4.556 0.058 0.000 0.297 92 H C 1.559 176.948 175.328 0.100 0.000 1.103 92 H CA 3.874 59.988 56.048 0.111 0.000 1.292 92 H CB 0.418 30.248 29.762 0.113 0.000 1.376 92 H HN -0.409 8.118 8.280 0.412 0.000 0.531 93 S N -0.331 115.539 115.700 0.283 0.000 2.325 93 S HA -0.353 4.223 4.470 0.176 0.000 0.213 93 S C 1.480 176.172 174.600 0.152 0.000 1.031 93 S CA 2.837 61.161 58.200 0.207 0.000 0.984 93 S CB -0.254 63.083 63.200 0.228 0.000 0.939 93 S HN -0.714 7.778 8.310 0.354 0.030 0.438 94 Y N 4.703 125.059 120.300 0.093 0.000 2.172 94 Y HA -0.420 4.089 4.550 -0.068 0.000 0.280 94 Y C 1.576 177.349 175.900 -0.210 0.000 1.209 94 Y CA 3.112 61.165 58.100 -0.078 0.000 1.171 94 Y CB -0.243 38.247 38.460 0.050 0.000 0.965 94 Y HN -0.683 7.848 8.280 0.420 0.000 0.520 95 L N -2.227 118.877 121.223 -0.199 0.000 1.961 95 L HA -0.487 3.542 4.340 -0.518 0.000 0.209 95 L C 2.383 179.099 176.870 -0.257 0.000 1.075 95 L CA 3.083 57.730 54.840 -0.322 0.000 0.749 95 L CB -0.564 41.353 42.059 -0.236 0.000 0.890 95 L HN -0.609 7.647 8.230 0.085 0.025 0.433 96 E N -0.058 120.007 120.200 -0.224 0.000 2.065 96 E HA -0.330 4.074 4.350 -0.211 -0.181 0.201 96 E C 2.926 179.509 176.600 -0.028 0.000 1.016 96 E CA 2.504 58.818 56.400 -0.144 0.000 0.818 96 E CB -0.629 29.029 29.700 -0.071 0.000 0.749 96 E HN -0.536 7.669 8.360 -0.257 0.000 0.453 97 R N -1.283 119.229 120.500 0.019 0.000 2.105 97 R HA -0.225 4.154 4.340 0.065 0.000 0.239 97 R C 2.366 178.714 176.300 0.080 0.000 1.135 97 R CA 2.276 58.426 56.100 0.083 0.000 0.967 97 R CB -0.147 30.248 30.300 0.159 0.000 0.861 97 R HN 0.175 8.453 8.270 0.014 0.000 0.442 98 H N -4.056 114.882 119.070 -0.220 0.000 2.547 98 H HA 0.058 4.507 4.556 -0.180 0.000 0.274 98 H C -0.040 175.177 175.328 -0.186 0.000 1.024 98 H CA -0.444 55.450 56.048 -0.256 0.000 1.155 98 H CB -0.036 29.419 29.762 -0.511 0.000 1.344 98 H HN -0.628 7.563 8.280 0.027 0.105 0.598 99 G N -1.100 107.692 108.800 -0.014 0.000 2.273 99 G HA2 -0.302 3.762 3.960 0.085 0.000 0.280 99 G HA3 -0.302 3.611 3.960 -0.078 0.000 0.280 99 G C -0.013 174.918 174.900 0.051 0.000 1.047 99 G CA 0.950 46.052 45.100 0.003 0.000 0.869 99 G HN -0.102 7.955 8.290 -0.001 0.232 0.502 100 L N -3.231 118.013 121.223 0.035 0.000 2.554 100 L HA 0.093 4.526 4.340 0.154 0.000 0.225 100 L C -0.916 175.911 176.870 -0.071 0.000 1.104 100 L CA -0.323 54.554 54.840 0.061 0.000 0.866 100 L CB 0.571 42.575 42.059 -0.093 0.000 1.047 100 L HN 0.202 8.268 8.230 -0.061 0.128 0.468 101 I N -12.093 108.201 120.570 -0.460 0.000 3.181 101 I HA 0.197 2.586 4.170 -2.968 0.000 0.311 101 I C -1.491 173.682 176.117 -1.572 0.000 1.287 101 I CA -1.773 58.521 61.300 -1.677 0.000 0.958 101 I CB 2.786 40.026 38.000 -1.266 0.000 1.294 101 I HN -1.078 6.968 8.210 -0.198 0.045 0.467 102 N N -3.443 113.870 118.700 -2.311 0.000 2.699 102 N HA -0.357 4.002 4.740 -0.636 0.000 0.256 102 N C -1.757 173.328 175.510 -0.708 0.000 0.993 102 N CA 1.510 53.962 53.050 -0.996 0.000 0.759 102 N CB -1.213 37.113 38.487 -0.268 0.000 0.906 102 N HN 0.607 6.680 8.380 -3.846 0.000 0.541 103 F N -10.011 109.710 119.950 -0.383 0.000 2.791 103 F HA 0.238 4.574 4.527 -0.319 0.000 0.316 103 F C -1.156 174.619 175.800 -0.042 0.000 1.134 103 F CA -3.042 54.831 58.000 -0.210 0.000 1.222 103 F CB 0.361 39.277 39.000 -0.140 0.000 1.034 103 F HN -0.553 6.920 8.300 -1.379 0.000 0.516 104 G N 0.575 109.459 108.800 0.141 0.000 5.482 104 G HA2 0.149 4.191 3.960 0.137 0.000 0.208 104 G HA3 0.149 4.261 3.960 0.253 0.000 0.208 104 G C -1.013 173.901 174.900 0.023 0.000 0.756 104 G CA 0.015 45.209 45.100 0.157 0.000 0.682 104 G HN -0.076 8.162 8.290 0.015 0.061 0.405 105 I N -4.764 115.746 120.570 -0.100 0.000 4.578 105 I HA 0.372 4.544 4.170 0.004 0.000 0.312 105 I C -2.056 174.075 176.117 0.024 0.000 1.224 105 I CA -0.285 60.994 61.300 -0.035 0.000 1.318 105 I CB 0.690 38.709 38.000 0.032 0.000 1.388 105 I HN -0.477 7.557 8.210 -0.294 0.000 0.461 106 Y N -1.650 118.704 120.300 0.090 0.000 2.462 106 Y HA 0.278 4.863 4.550 0.057 0.000 0.346 106 Y C -0.565 175.375 175.900 0.066 0.000 0.976 106 Y CA -2.266 55.874 58.100 0.067 0.000 1.044 106 Y CB 1.098 39.592 38.460 0.056 0.000 1.230 106 Y HN -0.620 7.244 8.280 -0.693 0.000 0.455 107 K N 3.987 124.557 120.400 0.283 0.000 2.110 107 K HA -0.014 4.399 4.320 0.156 0.000 0.260 107 K C -0.193 176.552 176.600 0.242 0.000 1.126 107 K CA -0.401 56.006 56.287 0.200 0.000 1.005 107 K CB -1.123 31.449 32.500 0.120 0.000 1.336 107 K HN 0.298 8.695 8.250 0.244 0.000 0.369 108 R N 2.332 123.023 120.500 0.318 0.000 2.720 108 R HA 0.182 4.622 4.340 0.165 0.000 0.272 108 R C -0.469 175.920 176.300 0.149 0.000 0.991 108 R CA -1.203 55.049 56.100 0.253 0.000 1.010 108 R CB 1.956 32.508 30.300 0.421 0.000 1.141 108 R HN -0.378 8.080 8.270 0.312 0.000 0.494 109 I N 1.566 122.194 120.570 0.097 0.000 3.298 109 I HA -0.233 3.968 4.170 0.052 0.000 0.327 109 I C -0.732 175.422 176.117 0.062 0.000 1.247 109 I CA 1.442 62.779 61.300 0.063 0.000 1.416 109 I CB -0.124 37.903 38.000 0.044 0.000 1.360 109 I HN 0.290 8.550 8.210 0.083 0.000 0.507 110 K N 8.744 129.172 120.400 0.047 0.000 2.610 110 K HA 0.254 4.587 4.320 0.021 0.000 0.267 110 K C -2.264 174.347 176.600 0.019 0.000 0.943 110 K CA -1.871 54.435 56.287 0.032 0.000 0.862 110 K CB 1.424 33.949 32.500 0.042 0.000 1.376 110 K HN -0.238 8.038 8.250 0.043 0.000 0.412 111 P HA 0.200 4.623 4.420 0.004 0.000 0.275 111 P C -1.569 175.731 177.300 -0.000 0.000 1.270 111 P CA -0.052 63.049 63.100 0.000 0.000 0.791 111 P CB 0.453 32.148 31.700 -0.009 0.000 1.089 112 L N -5.521 115.701 121.223 -0.002 0.000 2.724 112 L HA 0.374 4.710 4.340 -0.006 0.000 0.258 112 L C -2.491 174.377 176.870 -0.003 0.000 0.967 112 L CA -2.207 52.632 54.840 -0.002 0.000 0.891 112 L CB 0.865 42.928 42.059 0.006 0.000 1.456 112 L HN -0.403 7.826 8.230 -0.002 0.000 0.416 113 P HA 0.140 4.555 4.420 -0.007 0.000 0.266 113 P C -1.099 176.200 177.300 -0.002 0.000 1.419 113 P CA -0.181 62.916 63.100 -0.005 0.000 1.112 113 P CB -0.518 31.178 31.700 -0.007 0.000 1.438 114 T N 4.607 119.160 114.554 -0.002 0.000 2.895 114 T HA 0.161 4.511 4.350 0.001 0.000 0.283 114 T C -0.322 174.377 174.700 -0.001 0.000 1.014 114 T CA -1.065 61.035 62.100 0.000 0.000 1.037 114 T CB 2.266 71.135 68.868 0.001 0.000 1.006 114 T HN -0.329 7.909 8.240 -0.003 0.000 0.468 115 K N 2.882 123.282 120.400 0.000 0.000 1.981 115 K HA -0.161 4.159 4.320 -0.001 0.000 0.220 115 K C -0.136 176.463 176.600 -0.001 0.000 1.176 115 K CA 0.605 56.892 56.287 -0.000 0.000 1.181 115 K CB -1.665 30.835 32.500 0.000 0.000 1.218 115 K HN 0.447 8.698 8.250 0.001 0.000 0.260 116 K N -1.737 118.662 120.400 -0.002 0.000 3.257 116 K HA -0.394 3.924 4.320 -0.003 0.000 0.270 116 K C -0.753 175.847 176.600 -0.001 0.000 0.984 116 K CA 0.416 56.702 56.287 -0.002 0.000 0.739 116 K CB -2.529 29.970 32.500 -0.002 0.000 1.351 116 K HN 0.592 8.809 8.250 -0.002 0.032 0.463 117 T N -0.211 114.343 114.554 -0.001 0.000 2.946 117 T HA -0.293 4.057 4.350 0.001 0.000 0.312 117 T C 0.834 175.534 174.700 -0.000 0.000 1.066 117 T CA 1.730 63.830 62.100 0.000 0.000 1.138 117 T CB 0.500 69.368 68.868 0.001 0.000 1.014 117 T HN -0.287 7.952 8.240 -0.001 0.000 0.544 118 G N 4.968 113.768 108.800 0.000 0.000 2.524 118 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.306 118 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.306 118 G C -0.932 173.968 174.900 0.001 0.000 1.420 118 G CA -0.216 44.884 45.100 0.000 0.000 1.086 118 G HN -0.245 8.046 8.290 0.001 0.000 0.591 119 S N 2.219 117.920 115.700 0.001 0.000 2.345 119 S HA -0.017 4.454 4.470 0.002 0.000 0.220 119 S C 0.413 175.014 174.600 0.001 0.000 1.031 119 S CA 0.858 59.059 58.200 0.001 0.000 0.996 119 S CB 0.598 63.799 63.200 0.001 0.000 0.882 119 S HN 0.055 8.366 8.310 0.001 0.000 0.445 120 G N 0.774 109.575 108.800 0.000 0.000 2.599 120 G HA2 -0.093 3.867 3.960 0.000 0.000 0.235 120 G HA3 -0.093 3.867 3.960 0.000 0.000 0.235 120 G C -2.830 172.070 174.900 -0.000 0.000 3.235 120 G CA -0.749 44.352 45.100 0.000 0.000 0.824 120 G HN -0.297 7.994 8.290 0.000 0.000 0.510 121 P HA 0.258 4.677 4.420 -0.001 0.000 0.271 121 P C -0.002 177.298 177.300 -0.001 0.000 1.220 121 P CA -0.425 62.675 63.100 -0.001 0.000 0.768 121 P CB 0.748 32.448 31.700 -0.001 0.000 0.848 122 S N 4.485 120.185 115.700 -0.001 0.000 2.452 122 S HA -0.104 4.366 4.470 -0.001 0.000 0.225 122 S C 0.031 174.631 174.600 -0.001 0.000 1.057 122 S CA 0.592 58.792 58.200 -0.001 0.000 0.949 122 S CB 0.146 63.346 63.200 -0.000 0.000 0.836 122 S HN -0.014 8.296 8.310 -0.001 0.000 0.518 123 S N 3.219 118.919 115.700 -0.001 0.000 3.367 123 S HA -0.231 4.238 4.470 -0.001 0.000 0.375 123 S C -0.361 174.238 174.600 -0.001 0.000 0.962 123 S CA 0.333 58.532 58.200 -0.001 0.000 1.229 123 S CB -1.411 61.788 63.200 -0.001 0.000 0.905 123 S HN 0.048 8.358 8.310 -0.001 0.000 0.482 124 G N 0.000 108.799 108.800 -0.001 0.000 5.446 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 124 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 124 G HN 0.000 8.285 8.290 -0.001 0.005 0.925