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 1rps_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.105 176.094 0.018 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 L N 3.770 125.011 121.223 0.030 0.000 2.371 2 L HA 0.674 5.013 4.340 -0.002 0.000 0.272 2 L C 0.750 177.636 176.870 0.027 0.000 1.124 2 L CA 0.089 54.954 54.840 0.042 0.000 0.816 2 L CB 1.677 43.778 42.059 0.069 0.000 1.129 2 L HN 0.864 9.094 8.230 -0.000 0.000 0.448 3 S N 1.577 117.290 115.700 0.022 0.000 2.718 3 S HA 0.504 4.973 4.470 -0.002 0.000 0.300 3 S C -2.091 172.516 174.600 0.011 0.000 1.117 3 S CA -1.403 56.805 58.200 0.013 0.000 1.002 3 S CB 1.793 64.999 63.200 0.009 0.000 1.092 3 S HN 0.338 8.648 8.310 -0.000 0.000 0.542 4 P HA -0.060 4.360 4.420 -0.000 0.000 0.216 4 P C 1.524 178.825 177.300 0.001 0.000 1.153 4 P CA 2.088 65.190 63.100 0.003 0.000 0.858 4 P CB -0.250 31.451 31.700 0.002 0.000 0.789 5 A N -0.340 122.481 122.820 0.001 0.000 1.930 5 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 5 A C 2.023 179.606 177.584 -0.001 0.000 1.175 5 A CA 1.855 53.891 52.037 -0.001 0.000 0.627 5 A CB -1.313 17.686 19.000 -0.002 0.000 0.815 5 A HN 0.092 8.242 8.150 -0.000 0.000 0.443 6 D N 0.092 120.495 120.400 0.006 0.000 2.104 6 D HA -0.147 4.492 4.640 -0.002 0.000 0.194 6 D C 1.901 178.196 176.300 -0.008 0.000 0.994 6 D CA 1.520 55.526 54.000 0.011 0.000 0.830 6 D CB -0.283 40.536 40.800 0.033 0.000 0.959 6 D HN 0.498 8.868 8.370 -0.000 0.000 0.452 7 K N 0.110 120.504 120.400 -0.010 0.000 2.057 7 K HA -0.082 4.237 4.320 -0.002 0.000 0.207 7 K C 2.234 178.808 176.600 -0.044 0.000 1.049 7 K CA 1.179 57.446 56.287 -0.033 0.000 0.931 7 K CB -0.218 32.273 32.500 -0.015 0.000 0.714 7 K HN 0.033 8.283 8.250 -0.000 0.000 0.440 8 T N 1.189 115.729 114.554 -0.023 0.000 2.708 8 T HA -0.128 4.221 4.350 -0.002 0.000 0.266 8 T C 1.522 176.212 174.700 -0.016 0.000 1.037 8 T CA 1.589 63.679 62.100 -0.017 0.000 1.146 8 T CB -0.358 68.505 68.868 -0.008 0.000 0.865 8 T HN 0.344 8.584 8.240 -0.000 0.000 0.435 9 N N 0.267 118.958 118.700 -0.014 0.000 2.120 9 N HA -0.084 4.655 4.740 -0.002 0.000 0.188 9 N C 1.872 177.377 175.510 -0.008 0.000 1.024 9 N CA 0.898 53.945 53.050 -0.005 0.000 0.852 9 N CB -0.169 38.317 38.487 -0.001 0.000 1.003 9 N HN 0.116 8.496 8.380 -0.000 0.000 0.424 10 V N 1.842 121.721 119.914 -0.059 0.000 2.307 10 V HA -0.212 3.907 4.120 -0.002 0.000 0.245 10 V C 2.135 178.182 176.094 -0.079 0.000 1.045 10 V CA 1.551 63.770 62.300 -0.135 0.000 1.024 10 V CB -0.388 31.196 31.823 -0.399 0.000 0.651 10 V HN 0.269 8.459 8.190 -0.000 0.000 0.449 11 K N 0.219 120.573 120.400 -0.077 0.000 2.063 11 K HA -0.203 4.116 4.320 -0.002 0.000 0.208 11 K C 2.290 178.915 176.600 0.041 0.000 1.048 11 K CA 1.647 57.924 56.287 -0.017 0.000 0.928 11 K CB -0.468 32.015 32.500 -0.028 0.000 0.713 11 K HN 0.487 8.737 8.250 -0.000 0.000 0.442 12 A N 1.475 124.312 122.820 0.029 0.000 1.902 12 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 12 A C 2.383 180.007 177.584 0.066 0.000 1.181 12 A CA 1.874 53.935 52.037 0.040 0.000 0.623 12 A CB -0.562 18.455 19.000 0.029 0.000 0.818 12 A HN 0.346 8.496 8.150 -0.000 0.000 0.443 13 A N -1.862 121.013 122.820 0.092 0.000 1.897 13 A HA -0.134 4.185 4.320 -0.002 0.000 0.215 13 A C 2.127 179.799 177.584 0.147 0.000 1.181 13 A CA 1.171 53.285 52.037 0.128 0.000 0.620 13 A CB -0.786 18.316 19.000 0.169 0.000 0.821 13 A HN 0.807 8.957 8.150 -0.000 0.000 0.443 14 W N 0.723 122.016 121.300 -0.011 0.000 2.467 14 W HA -0.074 4.585 4.660 -0.001 0.000 0.275 14 W C 2.055 178.574 176.519 0.000 0.000 1.239 14 W CA 1.108 58.450 57.345 -0.005 0.000 1.266 14 W CB -0.190 29.235 29.460 -0.059 0.000 1.112 14 W HN 0.421 8.601 8.180 -0.000 0.000 0.576 15 G N 0.764 109.623 108.800 0.098 0.000 2.422 15 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.218 15 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.218 15 G C 1.574 176.458 174.900 -0.027 0.000 1.146 15 G CA 0.660 45.777 45.100 0.028 0.000 0.769 15 G HN 0.020 8.310 8.290 -0.000 0.000 0.547 16 K N 0.357 120.747 120.400 -0.016 0.000 2.217 16 K HA 0.093 4.412 4.320 -0.002 0.000 0.202 16 K C 2.560 179.135 176.600 -0.042 0.000 1.051 16 K CA 0.287 56.568 56.287 -0.010 0.000 0.952 16 K CB -0.554 31.959 32.500 0.022 0.000 0.736 16 K HN 0.280 8.530 8.250 -0.000 0.000 0.453 17 V N 0.687 120.509 119.914 -0.154 0.000 2.295 17 V HA -0.184 3.935 4.120 -0.002 0.000 0.246 17 V C 1.800 177.733 176.094 -0.268 0.000 1.049 17 V CA 1.802 63.947 62.300 -0.258 0.000 1.024 17 V CB -1.109 30.299 31.823 -0.692 0.000 0.648 17 V HN 0.588 8.778 8.190 -0.000 0.000 0.447 18 G N 0.180 108.801 108.800 -0.298 0.000 2.651 18 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.315 18 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.315 18 G C 0.870 175.596 174.900 -0.289 0.000 1.258 18 G CA 0.584 45.551 45.100 -0.222 0.000 1.002 18 G HN 1.374 9.664 8.290 -0.000 0.000 0.551 19 A N -0.152 122.477 122.820 -0.318 0.000 2.281 19 A HA 0.412 4.731 4.320 -0.002 0.000 0.231 19 A C 1.267 178.482 177.584 -0.615 0.000 1.317 19 A CA 1.374 53.177 52.037 -0.389 0.000 0.959 19 A CB -0.531 18.246 19.000 -0.371 0.000 0.900 19 A HN 0.667 8.817 8.150 -0.000 0.000 0.497 20 H N -1.702 117.080 119.070 -0.481 0.000 2.893 20 H HA 0.273 4.828 4.556 -0.002 0.000 0.270 20 H C 2.190 176.962 175.328 -0.926 0.000 1.095 20 H CA 0.606 56.192 56.048 -0.770 0.000 1.186 20 H CB 0.181 29.258 29.762 -1.143 0.000 1.562 20 H HN 0.552 8.832 8.280 -0.000 0.000 0.536 21 A N 1.249 123.747 122.820 -0.538 0.000 1.881 21 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 21 A C 2.695 180.195 177.584 -0.140 0.000 1.215 21 A CA 2.212 54.046 52.037 -0.338 0.000 0.648 21 A CB -1.311 17.602 19.000 -0.144 0.000 0.832 21 A HN 0.451 8.601 8.150 -0.000 0.000 0.455 22 G N -0.588 108.147 108.800 -0.107 0.000 2.476 22 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.218 22 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.218 22 G C 1.504 176.393 174.900 -0.019 0.000 1.164 22 G CA 1.388 46.469 45.100 -0.032 0.000 0.768 22 G HN 0.793 9.083 8.290 -0.000 0.000 0.560 23 E N -0.882 119.272 120.200 -0.077 0.000 2.150 23 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 23 E C 2.080 178.751 176.600 0.118 0.000 0.985 23 E CA 0.718 57.114 56.400 -0.007 0.000 0.814 23 E CB -0.258 29.421 29.700 -0.035 0.000 0.752 23 E HN 0.489 8.849 8.360 -0.000 0.000 0.466 24 Y N 0.366 120.605 120.300 -0.102 0.000 2.314 24 Y HA 0.126 4.675 4.550 -0.002 0.000 0.293 24 Y C 2.506 178.394 175.900 -0.019 0.000 1.129 24 Y CA 0.892 58.919 58.100 -0.123 0.000 1.201 24 Y CB -1.048 37.291 38.460 -0.202 0.000 0.999 24 Y HN 0.201 8.481 8.280 -0.000 0.000 0.541 25 G N -0.403 108.499 108.800 0.170 0.000 2.408 25 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.217 25 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.217 25 G C 1.919 176.876 174.900 0.096 0.000 1.150 25 G CA 0.963 46.146 45.100 0.137 0.000 0.776 25 G HN 0.425 8.715 8.290 -0.000 0.000 0.542 26 A N 0.595 123.470 122.820 0.093 0.000 1.968 26 A HA 0.079 4.398 4.320 -0.002 0.000 0.217 26 A C 2.104 179.731 177.584 0.071 0.000 1.169 26 A CA 1.837 53.925 52.037 0.084 0.000 0.638 26 A CB -0.346 18.700 19.000 0.076 0.000 0.812 26 A HN 0.478 8.628 8.150 -0.000 0.000 0.446 27 E N 0.194 120.447 120.200 0.088 0.000 2.077 27 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 27 E C 2.108 178.723 176.600 0.025 0.000 0.989 27 E CA 1.086 57.533 56.400 0.079 0.000 0.800 27 E CB -0.291 29.477 29.700 0.114 0.000 0.746 27 E HN 0.498 8.858 8.360 -0.000 0.000 0.452 28 A N 1.191 124.022 122.820 0.018 0.000 1.917 28 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 28 A C 2.230 179.750 177.584 -0.107 0.000 1.182 28 A CA 1.512 53.533 52.037 -0.026 0.000 0.633 28 A CB -0.759 18.246 19.000 0.009 0.000 0.819 28 A HN 0.344 8.494 8.150 -0.000 0.000 0.448 29 L N -1.134 120.005 121.223 -0.140 0.000 2.056 29 L HA -0.178 4.161 4.340 -0.002 0.000 0.207 29 L C 2.669 179.251 176.870 -0.480 0.000 1.078 29 L CA 1.725 56.321 54.840 -0.407 0.000 0.749 29 L CB -0.537 41.356 42.059 -0.276 0.000 0.901 29 L HN 0.589 8.819 8.230 -0.000 0.000 0.433 30 E N 0.517 120.660 120.200 -0.095 0.000 2.077 30 E HA -0.242 4.106 4.350 -0.002 0.000 0.193 30 E C 2.359 178.971 176.600 0.020 0.000 0.989 30 E CA 1.165 57.608 56.400 0.073 0.000 0.800 30 E CB 0.117 29.899 29.700 0.136 0.000 0.746 30 E HN 0.356 8.716 8.360 -0.000 0.000 0.452 31 R N -0.017 120.465 120.500 -0.029 0.000 2.073 31 R HA -0.139 4.200 4.340 -0.002 0.000 0.234 31 R C 2.568 178.861 176.300 -0.012 0.000 1.134 31 R CA 1.791 57.877 56.100 -0.022 0.000 0.952 31 R CB -0.351 29.927 30.300 -0.037 0.000 0.850 31 R HN 0.330 8.600 8.270 -0.000 0.000 0.433 32 M N 0.068 119.624 119.600 -0.073 0.000 2.086 32 M HA -0.186 4.293 4.480 -0.002 0.000 0.261 32 M C 1.511 177.850 176.300 0.066 0.000 1.067 32 M CA 1.809 57.117 55.300 0.015 0.000 1.116 32 M CB -0.079 32.407 32.600 -0.190 0.000 1.348 32 M HN 0.018 8.308 8.290 -0.000 0.000 0.407 33 F N 0.719 120.713 119.950 0.074 0.000 2.126 33 F HA -0.219 4.307 4.527 -0.001 0.000 0.299 33 F C 2.152 177.976 175.800 0.040 0.000 1.096 33 F CA 1.367 59.396 58.000 0.049 0.000 1.255 33 F CB -1.185 37.811 39.000 -0.006 0.000 0.997 33 F HN 0.167 8.467 8.300 -0.000 0.000 0.479 34 L N -1.446 119.889 121.223 0.187 0.000 2.072 34 L HA -0.152 4.187 4.340 -0.002 0.000 0.205 34 L C 2.437 179.289 176.870 -0.031 0.000 1.079 34 L CA 1.222 56.105 54.840 0.072 0.000 0.752 34 L CB -0.748 41.332 42.059 0.035 0.000 0.906 34 L HN 0.019 8.249 8.230 -0.000 0.000 0.436 35 S N -0.850 114.774 115.700 -0.127 0.000 2.414 35 S HA 0.024 4.493 4.470 -0.002 0.000 0.227 35 S C 0.291 174.484 174.600 -0.678 0.000 1.022 35 S CA 0.834 58.766 58.200 -0.447 0.000 0.958 35 S CB 0.025 62.838 63.200 -0.645 0.000 0.797 35 S HN 0.178 8.488 8.310 -0.000 0.000 0.493 36 F N 0.942 120.942 119.950 0.084 0.000 2.564 36 F HA 0.390 4.916 4.527 -0.001 0.000 0.361 36 F C -2.269 173.607 175.800 0.128 0.000 1.161 36 F CA -2.354 55.702 58.000 0.093 0.000 1.198 36 F CB 1.243 40.295 39.000 0.087 0.000 1.424 36 F HN -0.054 8.246 8.300 -0.000 0.000 0.517 37 P HA -0.115 4.305 4.420 -0.000 0.000 0.226 37 P C 1.671 179.088 177.300 0.195 0.000 1.153 37 P CA 1.239 64.453 63.100 0.189 0.000 0.777 37 P CB -0.234 31.529 31.700 0.106 0.000 0.794 38 T N -3.112 111.564 114.554 0.203 0.000 2.929 38 T HA -0.152 4.197 4.350 -0.002 0.000 0.271 38 T C 1.650 176.484 174.700 0.223 0.000 1.085 38 T CA 1.911 64.113 62.100 0.170 0.000 1.125 38 T CB -1.756 67.204 68.868 0.154 0.000 0.874 38 T HN 0.259 8.499 8.240 -0.000 0.000 0.494 39 T N -0.008 114.741 114.554 0.326 0.000 2.995 39 T HA 0.076 4.425 4.350 -0.002 0.000 0.269 39 T C 1.781 176.807 174.700 0.543 0.000 1.091 39 T CA 0.487 62.862 62.100 0.459 0.000 1.128 39 T CB -0.413 68.705 68.868 0.415 0.000 0.891 39 T HN 0.445 8.685 8.240 -0.000 0.000 0.492 40 K N 1.445 122.066 120.400 0.370 0.000 2.280 40 K HA -0.080 4.238 4.320 -0.002 0.000 0.202 40 K C 2.613 179.292 176.600 0.132 0.000 1.047 40 K CA 1.593 57.987 56.287 0.179 0.000 0.942 40 K CB -0.570 31.934 32.500 0.007 0.000 0.739 40 K HN 0.692 8.942 8.250 -0.000 0.000 0.457 41 T N -1.584 113.002 114.554 0.054 0.000 2.946 41 T HA -0.181 4.168 4.350 -0.002 0.000 0.271 41 T C 1.445 176.000 174.700 -0.241 0.000 1.104 41 T CA 0.994 63.014 62.100 -0.134 0.000 1.114 41 T CB -0.330 68.375 68.868 -0.271 0.000 0.867 41 T HN 0.200 8.440 8.240 -0.000 0.000 0.513 42 Y N -0.094 120.227 120.300 0.035 0.000 2.490 42 Y HA 0.437 4.986 4.550 -0.002 0.000 0.281 42 Y C 0.407 175.997 175.900 -0.516 0.000 1.174 42 Y CA -0.906 57.066 58.100 -0.214 0.000 1.295 42 Y CB 0.101 38.384 38.460 -0.294 0.000 1.062 42 Y HN 0.260 8.540 8.280 -0.000 0.000 0.522 43 F N -0.025 119.875 119.950 -0.084 0.000 2.619 43 F HA 0.323 4.849 4.527 -0.002 0.000 0.382 43 F C -1.791 173.812 175.800 -0.329 0.000 1.466 43 F CA -1.870 55.873 58.000 -0.429 0.000 1.137 43 F CB 0.704 39.327 39.000 -0.628 0.000 1.205 43 F HN -0.127 8.173 8.300 -0.000 0.000 0.525 44 P HA -0.186 4.234 4.420 -0.000 0.000 0.220 44 P C 1.109 178.484 177.300 0.126 0.000 1.148 44 P CA 1.662 64.814 63.100 0.087 0.000 0.803 44 P CB -0.087 31.677 31.700 0.107 0.000 0.782 45 H N -3.382 115.750 119.070 0.104 0.000 2.553 45 H HA 0.205 4.760 4.556 -0.002 0.000 0.265 45 H C 0.314 175.817 175.328 0.292 0.000 0.964 45 H CA -0.553 55.590 56.048 0.158 0.000 1.156 45 H CB -0.721 29.136 29.762 0.158 0.000 1.411 45 H HN 0.001 8.281 8.280 -0.000 0.000 0.558 46 F N 2.780 122.484 119.950 -0.409 0.000 2.371 46 F HA 0.207 4.733 4.527 -0.002 0.000 0.329 46 F C 0.478 176.180 175.800 -0.164 0.000 1.107 46 F CA -1.465 56.371 58.000 -0.274 0.000 1.137 46 F CB 1.192 40.008 39.000 -0.306 0.000 1.214 46 F HN 0.069 8.369 8.300 -0.000 0.000 0.536 47 D N 2.499 122.873 120.400 -0.043 0.000 2.280 47 D HA 0.265 4.904 4.640 -0.002 0.000 0.243 47 D C -0.175 176.091 176.300 -0.056 0.000 1.129 47 D CA -0.011 53.959 54.000 -0.049 0.000 0.848 47 D CB 0.551 41.313 40.800 -0.063 0.000 1.107 47 D HN 0.484 8.854 8.370 -0.000 0.000 0.471 48 L N 2.617 123.798 121.223 -0.070 0.000 2.910 48 L HA 0.177 4.516 4.340 -0.002 0.000 0.252 48 L C 0.678 177.534 176.870 -0.023 0.000 1.195 48 L CA -0.478 54.303 54.840 -0.099 0.000 1.003 48 L CB -0.189 41.708 42.059 -0.271 0.000 1.328 48 L HN 0.378 8.608 8.230 -0.000 0.000 0.540 49 S N -1.641 114.055 115.700 -0.007 0.000 2.568 49 S HA 0.016 4.485 4.470 -0.002 0.000 0.282 49 S C 0.137 174.777 174.600 0.067 0.000 1.338 49 S CA -0.436 57.784 58.200 0.034 0.000 1.045 49 S CB 0.439 63.651 63.200 0.020 0.000 0.873 49 S HN 0.332 8.642 8.310 -0.000 0.000 0.516 50 H N 1.506 120.584 119.070 0.014 0.000 3.115 50 H HA 0.327 4.882 4.556 -0.002 0.000 0.324 50 H C 1.673 177.012 175.328 0.019 0.000 1.007 50 H CA 1.707 57.770 56.048 0.024 0.000 1.385 50 H CB -0.328 29.446 29.762 0.020 0.000 1.351 50 H HN 1.225 9.505 8.280 -0.000 0.000 0.592 51 G N 3.035 111.505 108.800 -0.550 0.000 2.184 51 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.264 51 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.264 51 G C 0.514 175.319 174.900 -0.158 0.000 0.975 51 G CA 0.603 45.474 45.100 -0.383 0.000 0.642 51 G HN 1.028 9.318 8.290 -0.000 0.000 0.536 52 S N 0.255 115.895 115.700 -0.099 0.000 2.593 52 S HA 0.430 4.899 4.470 -0.002 0.000 0.300 52 S C 1.864 176.421 174.600 -0.070 0.000 1.267 52 S CA 0.742 58.900 58.200 -0.069 0.000 1.065 52 S CB 0.977 64.144 63.200 -0.054 0.000 0.807 52 S HN 1.760 10.070 8.310 -0.000 0.000 0.499 53 A N 4.003 126.777 122.820 -0.076 0.000 2.014 53 A HA -0.039 4.280 4.320 -0.002 0.000 0.218 53 A C 2.183 179.714 177.584 -0.089 0.000 1.163 53 A CA 1.411 53.408 52.037 -0.068 0.000 0.652 53 A CB -0.606 18.358 19.000 -0.060 0.000 0.808 53 A HN 0.953 9.103 8.150 -0.000 0.000 0.449 54 Q N -0.538 119.164 119.800 -0.163 0.000 2.083 54 Q HA -0.082 4.257 4.340 -0.002 0.000 0.198 54 Q C 1.975 177.878 176.000 -0.161 0.000 0.969 54 Q CA 1.524 57.140 55.803 -0.313 0.000 0.838 54 Q CB -0.110 28.246 28.738 -0.636 0.000 0.900 54 Q HN 0.457 8.727 8.270 -0.000 0.000 0.436 55 V N 1.059 120.951 119.914 -0.036 0.000 2.343 55 V HA -0.251 3.868 4.120 -0.002 0.000 0.247 55 V C 2.203 178.382 176.094 0.142 0.000 1.051 55 V CA 1.486 63.874 62.300 0.147 0.000 1.036 55 V CB -0.430 31.479 31.823 0.143 0.000 0.654 55 V HN 0.222 8.412 8.190 -0.000 0.000 0.451 56 K N 0.801 121.237 120.400 0.059 0.000 2.026 56 K HA -0.095 4.224 4.320 -0.002 0.000 0.208 56 K C 2.261 178.901 176.600 0.068 0.000 1.048 56 K CA 1.633 57.950 56.287 0.049 0.000 0.929 56 K CB -1.250 31.254 32.500 0.007 0.000 0.713 56 K HN 0.518 8.768 8.250 -0.000 0.000 0.439 57 G N -0.220 108.618 108.800 0.063 0.000 2.418 57 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.217 57 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.217 57 G C 1.599 176.584 174.900 0.142 0.000 1.158 57 G CA 1.207 46.353 45.100 0.076 0.000 0.771 57 G HN 0.414 8.704 8.290 -0.000 0.000 0.545 58 H N 0.500 119.652 119.070 0.137 0.000 2.395 58 H HA 0.057 4.612 4.556 -0.002 0.000 0.299 58 H C 2.720 178.154 175.328 0.177 0.000 1.070 58 H CA 1.613 57.802 56.048 0.235 0.000 1.356 58 H CB -0.410 29.621 29.762 0.448 0.000 1.401 58 H HN 0.246 8.526 8.280 -0.000 0.000 0.524 59 G N 0.241 109.143 108.800 0.169 0.000 2.442 59 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.219 59 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.219 59 G C 1.718 176.651 174.900 0.054 0.000 1.141 59 G CA 1.055 46.215 45.100 0.099 0.000 0.763 59 G HN 0.428 8.718 8.290 -0.000 0.000 0.554 60 K N 0.589 121.016 120.400 0.044 0.000 2.097 60 K HA 0.002 4.321 4.320 -0.002 0.000 0.205 60 K C 2.395 179.008 176.600 0.022 0.000 1.050 60 K CA 1.285 57.591 56.287 0.032 0.000 0.938 60 K CB -0.153 32.362 32.500 0.026 0.000 0.718 60 K HN 0.236 8.486 8.250 -0.000 0.000 0.442 61 K N 0.002 120.387 120.400 -0.024 0.000 2.097 61 K HA -0.077 4.242 4.320 -0.002 0.000 0.205 61 K C 1.965 178.541 176.600 -0.039 0.000 1.050 61 K CA 1.365 57.623 56.287 -0.048 0.000 0.938 61 K CB -0.026 32.405 32.500 -0.114 0.000 0.718 61 K HN -0.025 8.225 8.250 -0.000 0.000 0.442 62 V N 1.502 121.373 119.914 -0.071 0.000 2.261 62 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 62 V C 2.391 178.538 176.094 0.087 0.000 1.047 62 V CA 2.133 64.438 62.300 0.009 0.000 1.015 62 V CB -0.766 31.074 31.823 0.029 0.000 0.642 62 V HN 0.356 8.546 8.190 -0.000 0.000 0.446 63 A N -0.174 122.726 122.820 0.134 0.000 1.902 63 A HA -0.271 4.048 4.320 -0.002 0.000 0.217 63 A C 1.980 179.704 177.584 0.234 0.000 1.181 63 A CA 2.105 54.296 52.037 0.257 0.000 0.623 63 A CB -0.700 18.445 19.000 0.242 0.000 0.818 63 A HN 0.538 8.688 8.150 -0.000 0.000 0.443 64 D N -0.036 120.447 120.400 0.138 0.000 2.149 64 D HA -0.061 4.578 4.640 -0.002 0.000 0.198 64 D C 2.182 178.539 176.300 0.095 0.000 0.990 64 D CA 1.522 55.590 54.000 0.114 0.000 0.839 64 D CB -0.335 40.509 40.800 0.074 0.000 0.948 64 D HN 0.435 8.805 8.370 -0.000 0.000 0.460 65 A N 0.184 123.049 122.820 0.076 0.000 1.929 65 A HA -0.054 4.265 4.320 -0.002 0.000 0.216 65 A C 2.333 179.930 177.584 0.022 0.000 1.176 65 A CA 0.639 52.710 52.037 0.057 0.000 0.628 65 A CB -0.573 18.463 19.000 0.060 0.000 0.816 65 A HN 0.207 8.357 8.150 -0.000 0.000 0.444 66 L N -0.853 120.367 121.223 -0.005 0.000 2.093 66 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 66 L C 2.693 179.406 176.870 -0.262 0.000 1.085 66 L CA 1.639 56.385 54.840 -0.156 0.000 0.755 66 L CB -0.656 41.221 42.059 -0.303 0.000 0.904 66 L HN 0.326 8.556 8.230 -0.000 0.000 0.435 67 T N -0.778 113.724 114.554 -0.087 0.000 2.821 67 T HA -0.170 4.179 4.350 -0.002 0.000 0.267 67 T C 1.663 176.355 174.700 -0.013 0.000 1.046 67 T CA 1.544 63.644 62.100 0.001 0.000 1.139 67 T CB -0.225 68.811 68.868 0.281 0.000 0.871 67 T HN 0.263 8.503 8.240 -0.000 0.000 0.454 68 N N 1.148 119.866 118.700 0.030 0.000 2.216 68 N HA 0.035 4.774 4.740 -0.002 0.000 0.183 68 N C 1.885 177.448 175.510 0.089 0.000 1.017 68 N CA 1.214 54.308 53.050 0.073 0.000 0.861 68 N CB -0.346 38.212 38.487 0.120 0.000 0.986 68 N HN 0.337 8.717 8.380 -0.000 0.000 0.428 69 A N -0.080 122.779 122.820 0.065 0.000 1.902 69 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 69 A C 2.332 179.987 177.584 0.118 0.000 1.181 69 A CA 1.579 53.688 52.037 0.120 0.000 0.623 69 A CB -0.867 18.199 19.000 0.110 0.000 0.818 69 A HN 0.158 8.308 8.150 -0.000 0.000 0.443 70 V N -0.068 119.835 119.914 -0.018 0.000 2.407 70 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 70 V C 3.001 179.015 176.094 -0.133 0.000 1.055 70 V CA 1.809 64.001 62.300 -0.181 0.000 1.049 70 V CB -1.268 30.336 31.823 -0.364 0.000 0.662 70 V HN 0.603 8.793 8.190 -0.000 0.000 0.455 71 A N -1.263 121.461 122.820 -0.159 0.000 2.019 71 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 71 A C 1.537 178.838 177.584 -0.472 0.000 1.164 71 A CA 1.435 53.284 52.037 -0.313 0.000 0.644 71 A CB -0.431 18.323 19.000 -0.410 0.000 0.805 71 A HN 0.700 8.850 8.150 -0.000 0.000 0.449 72 H N -1.454 117.625 119.070 0.015 0.000 2.591 72 H HA 0.236 4.791 4.556 -0.002 0.000 0.241 72 H C 1.032 176.378 175.328 0.030 0.000 1.292 72 H CA -0.113 55.946 56.048 0.019 0.000 1.022 72 H CB 0.264 30.037 29.762 0.019 0.000 1.875 72 H HN 0.178 8.458 8.280 -0.000 0.000 0.570 73 V N 0.436 120.396 119.914 0.076 0.000 2.720 73 V HA -0.164 3.955 4.120 -0.002 0.000 0.256 73 V C 1.229 177.372 176.094 0.082 0.000 1.082 73 V CA 1.877 64.230 62.300 0.089 0.000 1.101 73 V CB 0.095 31.934 31.823 0.027 0.000 0.693 73 V HN 0.451 8.641 8.190 -0.000 0.000 0.479 74 D N -0.570 119.873 120.400 0.073 0.000 2.328 74 D HA 0.043 4.682 4.640 -0.002 0.000 0.221 74 D C 0.283 176.618 176.300 0.058 0.000 1.072 74 D CA 0.515 54.549 54.000 0.057 0.000 0.850 74 D CB 0.452 41.279 40.800 0.045 0.000 0.922 74 D HN 0.505 8.875 8.370 -0.000 0.000 0.516 75 D N -0.157 120.289 120.400 0.078 0.000 3.118 75 D HA 0.124 4.763 4.640 -0.002 0.000 0.352 75 D C 1.405 177.732 176.300 0.043 0.000 1.498 75 D CA -0.097 53.932 54.000 0.048 0.000 0.759 75 D CB 0.157 40.979 40.800 0.037 0.000 1.251 75 D HN -0.183 8.187 8.370 -0.000 0.000 0.504 76 M N 0.112 119.743 119.600 0.050 0.000 2.086 76 M HA -0.011 4.468 4.480 -0.002 0.000 0.261 76 M C -0.814 175.486 176.300 -0.000 0.000 1.067 76 M CA 1.642 56.966 55.300 0.040 0.000 1.116 76 M CB -1.039 31.580 32.600 0.031 0.000 1.348 76 M HN 0.097 8.387 8.290 -0.000 0.000 0.407 77 P HA -0.124 4.296 4.420 -0.000 0.000 0.218 77 P C 0.720 178.008 177.300 -0.021 0.000 1.148 77 P CA 1.284 64.368 63.100 -0.026 0.000 0.822 77 P CB -0.256 31.428 31.700 -0.027 0.000 0.784 78 N N -0.850 117.836 118.700 -0.023 0.000 2.368 78 N HA 0.019 4.758 4.740 -0.002 0.000 0.176 78 N C 1.687 177.165 175.510 -0.054 0.000 1.021 78 N CA 1.068 54.097 53.050 -0.035 0.000 0.888 78 N CB -0.563 37.897 38.487 -0.044 0.000 0.995 78 N HN 0.052 8.432 8.380 -0.000 0.000 0.437 79 A N 0.986 123.769 122.820 -0.061 0.000 1.969 79 A HA 0.037 4.356 4.320 -0.002 0.000 0.218 79 A C 1.943 179.523 177.584 -0.007 0.000 1.169 79 A CA 0.790 52.782 52.037 -0.074 0.000 0.635 79 A CB -0.379 18.603 19.000 -0.030 0.000 0.810 79 A HN 0.191 8.341 8.150 -0.000 0.000 0.445 80 L N -0.832 120.392 121.223 0.002 0.000 2.628 80 L HA 0.098 4.437 4.340 -0.002 0.000 0.229 80 L C 2.267 179.150 176.870 0.021 0.000 1.137 80 L CA 0.261 55.109 54.840 0.014 0.000 0.909 80 L CB -0.044 42.011 42.059 -0.007 0.000 1.137 80 L HN 0.371 8.601 8.230 -0.000 0.000 0.470 81 S N 0.981 116.689 115.700 0.012 0.000 2.359 81 S HA -0.273 4.196 4.470 -0.002 0.000 0.223 81 S C 2.240 176.869 174.600 0.048 0.000 1.039 81 S CA 1.869 60.082 58.200 0.022 0.000 1.042 81 S CB 0.037 63.243 63.200 0.010 0.000 0.915 81 S HN 0.542 8.852 8.310 -0.000 0.000 0.439 82 A N 1.098 123.946 122.820 0.047 0.000 1.940 82 A HA -0.024 4.295 4.320 -0.002 0.000 0.219 82 A C 2.249 179.888 177.584 0.091 0.000 1.176 82 A CA 1.463 53.537 52.037 0.062 0.000 0.631 82 A CB -0.773 18.256 19.000 0.049 0.000 0.814 82 A HN 0.578 8.728 8.150 -0.000 0.000 0.446 83 L N -0.730 120.553 121.223 0.100 0.000 2.056 83 L HA -0.128 4.211 4.340 -0.002 0.000 0.207 83 L C 2.846 179.855 176.870 0.233 0.000 1.078 83 L CA 1.747 56.686 54.840 0.165 0.000 0.749 83 L CB -0.309 41.847 42.059 0.161 0.000 0.901 83 L HN 0.518 8.748 8.230 -0.000 0.000 0.433 84 S N -0.341 115.444 115.700 0.142 0.000 2.382 84 S HA -0.207 4.262 4.470 -0.002 0.000 0.228 84 S C 1.511 176.190 174.600 0.130 0.000 1.027 84 S CA 1.637 59.910 58.200 0.121 0.000 0.991 84 S CB -0.206 63.016 63.200 0.036 0.000 0.823 84 S HN 0.466 8.776 8.310 -0.000 0.000 0.469 85 D N 1.302 121.778 120.400 0.127 0.000 2.117 85 D HA -0.057 4.582 4.640 -0.002 0.000 0.197 85 D C 1.988 178.398 176.300 0.184 0.000 0.987 85 D CA 0.672 54.777 54.000 0.176 0.000 0.829 85 D CB -0.517 40.428 40.800 0.241 0.000 0.961 85 D HN 0.340 8.710 8.370 -0.000 0.000 0.460 86 L N 0.628 121.936 121.223 0.143 0.000 2.017 86 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 86 L C 2.444 179.310 176.870 -0.007 0.000 1.073 86 L CA 1.503 56.383 54.840 0.067 0.000 0.745 86 L CB -0.316 41.757 42.059 0.024 0.000 0.894 86 L HN 0.205 8.435 8.230 -0.000 0.000 0.432 87 H N -0.752 118.358 119.070 0.066 0.000 2.353 87 H HA -0.123 4.432 4.556 -0.001 0.000 0.300 87 H C 2.130 177.412 175.328 -0.077 0.000 1.090 87 H CA 1.506 57.607 56.048 0.089 0.000 1.327 87 H CB 0.104 30.005 29.762 0.231 0.000 1.383 87 H HN 0.440 8.720 8.280 -0.000 0.000 0.508 88 A N 0.311 123.091 122.820 -0.066 0.000 1.930 88 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 88 A C 1.685 178.937 177.584 -0.553 0.000 1.175 88 A CA 1.505 53.261 52.037 -0.468 0.000 0.627 88 A CB -0.422 18.287 19.000 -0.485 0.000 0.815 88 A HN 0.506 8.656 8.150 -0.000 0.000 0.443 89 H N -2.519 116.496 119.070 -0.092 0.000 2.729 89 H HA 0.252 4.807 4.556 -0.002 0.000 0.263 89 H C 1.893 177.173 175.328 -0.080 0.000 0.961 89 H CA 0.950 56.950 56.048 -0.080 0.000 1.217 89 H CB 0.562 30.298 29.762 -0.043 0.000 1.447 89 H HN 0.394 8.674 8.280 -0.000 0.000 0.496 90 K N 0.543 120.953 120.400 0.016 0.000 2.363 90 K HA 0.132 4.451 4.320 -0.002 0.000 0.215 90 K C 1.639 178.202 176.600 -0.062 0.000 1.179 90 K CA 0.130 56.405 56.287 -0.019 0.000 0.856 90 K CB 0.285 32.775 32.500 -0.017 0.000 1.371 90 K HN 0.060 8.310 8.250 -0.000 0.000 0.455 91 L N 1.048 122.213 121.223 -0.098 0.000 1.976 91 L HA -0.065 4.274 4.340 -0.002 0.000 0.209 91 L C 0.588 177.436 176.870 -0.038 0.000 1.071 91 L CA 1.345 56.122 54.840 -0.105 0.000 0.746 91 L CB -0.511 41.414 42.059 -0.223 0.000 0.890 91 L HN 0.367 8.597 8.230 -0.000 0.000 0.432 92 R N -0.808 119.652 120.500 -0.068 0.000 3.332 92 R HA -0.126 4.213 4.340 -0.002 0.000 0.263 92 R C -0.692 175.664 176.300 0.094 0.000 1.053 92 R CA -0.197 55.830 56.100 -0.121 0.000 0.705 92 R CB -2.114 28.112 30.300 -0.123 0.000 1.166 92 R HN 0.122 8.392 8.270 -0.000 0.000 0.427 93 V N 0.921 120.935 119.914 0.166 0.000 2.614 93 V HA 0.033 4.152 4.120 -0.002 0.000 0.291 93 V C 1.173 177.470 176.094 0.339 0.000 1.049 93 V CA -0.265 62.041 62.300 0.011 0.000 1.038 93 V CB 1.353 33.005 31.823 -0.285 0.000 0.980 93 V HN 0.189 8.379 8.190 -0.000 0.000 0.481 94 D N 5.886 126.458 120.400 0.286 0.000 2.458 94 D HA 0.047 4.686 4.640 -0.002 0.000 0.243 94 D C -1.570 174.897 176.300 0.277 0.000 1.146 94 D CA -1.197 52.981 54.000 0.297 0.000 0.877 94 D CB 1.890 42.844 40.800 0.257 0.000 1.176 94 D HN 0.255 8.625 8.370 -0.000 0.000 0.461 95 P HA -0.196 4.224 4.420 -0.000 0.000 0.217 95 P C 1.538 178.930 177.300 0.153 0.000 1.148 95 P CA 1.056 64.201 63.100 0.075 0.000 0.834 95 P CB 0.026 31.653 31.700 -0.123 0.000 0.783 96 V N -2.759 117.218 119.914 0.105 0.000 2.594 96 V HA -0.234 3.885 4.120 -0.002 0.000 0.253 96 V C 1.596 177.717 176.094 0.045 0.000 1.069 96 V CA 2.079 64.412 62.300 0.056 0.000 1.082 96 V CB -1.947 29.894 31.823 0.030 0.000 0.680 96 V HN 0.034 8.224 8.190 -0.000 0.000 0.469 97 N N 0.386 119.128 118.700 0.070 0.000 2.364 97 N HA -0.002 4.737 4.740 -0.002 0.000 0.183 97 N C 1.389 176.811 175.510 -0.147 0.000 1.022 97 N CA 1.555 54.569 53.050 -0.059 0.000 0.883 97 N CB -0.441 37.977 38.487 -0.114 0.000 0.965 97 N HN 0.557 8.937 8.380 -0.000 0.000 0.438 98 F N 1.412 121.299 119.950 -0.105 0.000 2.186 98 F HA -0.031 4.496 4.527 -0.001 0.000 0.299 98 F C 1.985 177.722 175.800 -0.105 0.000 1.090 98 F CA 0.942 58.874 58.000 -0.114 0.000 1.307 98 F CB -0.085 38.824 39.000 -0.152 0.000 1.019 98 F HN -0.023 8.277 8.300 -0.000 0.000 0.489 99 K N 0.214 120.643 120.400 0.049 0.000 2.097 99 K HA -0.095 4.224 4.320 -0.002 0.000 0.205 99 K C 2.005 178.559 176.600 -0.077 0.000 1.050 99 K CA 1.180 57.459 56.287 -0.014 0.000 0.938 99 K CB -0.488 31.983 32.500 -0.048 0.000 0.718 99 K HN 0.324 8.574 8.250 -0.000 0.000 0.442 100 L N 0.686 121.798 121.223 -0.185 0.000 2.056 100 L HA -0.151 4.188 4.340 -0.002 0.000 0.207 100 L C 2.429 179.222 176.870 -0.129 0.000 1.078 100 L CA 0.493 55.121 54.840 -0.352 0.000 0.749 100 L CB -0.407 41.298 42.059 -0.591 0.000 0.901 100 L HN 0.125 8.355 8.230 -0.000 0.000 0.433 101 L N -0.941 120.217 121.223 -0.108 0.000 2.156 101 L HA -0.062 4.277 4.340 -0.002 0.000 0.208 101 L C 2.484 179.346 176.870 -0.014 0.000 1.095 101 L CA 1.518 56.315 54.840 -0.071 0.000 0.770 101 L CB -0.370 41.612 42.059 -0.128 0.000 0.914 101 L HN 0.031 8.261 8.230 -0.000 0.000 0.439 102 S N -1.146 114.560 115.700 0.009 0.000 2.368 102 S HA -0.244 4.225 4.470 -0.002 0.000 0.224 102 S C 1.930 176.574 174.600 0.072 0.000 1.029 102 S CA 1.375 59.601 58.200 0.044 0.000 0.988 102 S CB -0.565 62.663 63.200 0.047 0.000 0.838 102 S HN 0.772 9.082 8.310 -0.000 0.000 0.462 103 H N 0.611 119.681 119.070 0.000 0.000 2.352 103 H HA -0.066 4.489 4.556 -0.002 0.000 0.299 103 H C 2.008 177.359 175.328 0.039 0.000 1.097 103 H CA 1.779 57.843 56.048 0.026 0.000 1.311 103 H CB -0.715 29.070 29.762 0.038 0.000 1.377 103 H HN 0.370 8.650 8.280 -0.000 0.000 0.504 104 C N -0.073 119.176 119.300 -0.086 0.000 2.450 104 C HA 0.027 4.486 4.460 -0.002 0.000 0.279 104 C C 2.921 177.839 174.990 -0.120 0.000 1.335 104 C CA 0.519 59.454 59.018 -0.139 0.000 1.749 104 C CB -1.060 26.677 27.740 -0.005 0.000 1.963 104 C HN 0.552 8.782 8.230 -0.000 0.000 0.501 105 L N 0.227 121.420 121.223 -0.049 0.000 2.093 105 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 105 L C 2.509 179.354 176.870 -0.042 0.000 1.085 105 L CA 1.371 56.214 54.840 0.005 0.000 0.755 105 L CB -0.442 41.672 42.059 0.090 0.000 0.904 105 L HN 0.373 8.603 8.230 -0.000 0.000 0.435 106 L N -1.413 119.761 121.223 -0.081 0.000 2.056 106 L HA -0.176 4.163 4.340 -0.002 0.000 0.207 106 L C 2.522 179.184 176.870 -0.347 0.000 1.078 106 L CA 0.708 55.465 54.840 -0.138 0.000 0.749 106 L CB -0.539 41.473 42.059 -0.079 0.000 0.901 106 L HN 0.038 8.268 8.230 -0.000 0.000 0.433 107 V N -0.281 119.426 119.914 -0.345 0.000 2.332 107 V HA -0.322 3.797 4.120 -0.002 0.000 0.248 107 V C 2.577 178.485 176.094 -0.310 0.000 1.055 107 V CA 2.452 64.543 62.300 -0.348 0.000 1.038 107 V CB -0.780 30.846 31.823 -0.328 0.000 0.651 107 V HN 0.494 8.684 8.190 -0.000 0.000 0.450 108 T N 0.265 114.680 114.554 -0.231 0.000 2.746 108 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 108 T C 1.862 176.416 174.700 -0.243 0.000 1.039 108 T CA 1.510 63.504 62.100 -0.177 0.000 1.142 108 T CB -0.273 68.530 68.868 -0.109 0.000 0.866 108 T HN 0.314 8.554 8.240 -0.000 0.000 0.444 109 L N 0.751 121.812 121.223 -0.270 0.000 2.046 109 L HA -0.059 4.280 4.340 -0.002 0.000 0.208 109 L C 3.054 179.671 176.870 -0.421 0.000 1.077 109 L CA 1.170 55.841 54.840 -0.282 0.000 0.747 109 L CB -0.691 41.312 42.059 -0.093 0.000 0.896 109 L HN 0.236 8.466 8.230 -0.000 0.000 0.432 110 A N 0.123 122.485 122.820 -0.764 0.000 1.933 110 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 110 A C 2.448 179.795 177.584 -0.395 0.000 1.175 110 A CA 1.603 53.126 52.037 -0.857 0.000 0.628 110 A CB -0.593 17.788 19.000 -1.032 0.000 0.814 110 A HN 0.394 8.544 8.150 -0.000 0.000 0.444 111 A N -2.199 120.401 122.820 -0.366 0.000 2.168 111 A HA -0.053 4.266 4.320 -0.002 0.000 0.215 111 A C 1.827 179.150 177.584 -0.435 0.000 1.152 111 A CA 1.269 53.092 52.037 -0.356 0.000 0.716 111 A CB -0.535 18.236 19.000 -0.382 0.000 0.794 111 A HN 0.675 8.825 8.150 -0.000 0.000 0.465 112 H N -2.594 116.283 119.070 -0.322 0.000 3.017 112 H HA 0.264 4.819 4.556 -0.002 0.000 0.255 112 H C -0.640 174.579 175.328 -0.181 0.000 0.990 112 H CA 0.196 56.061 56.048 -0.304 0.000 1.205 112 H CB 0.790 30.194 29.762 -0.598 0.000 1.460 112 H HN 0.266 8.546 8.280 -0.000 0.000 0.478 113 L N 2.905 124.106 121.223 -0.037 0.000 2.679 113 L HA 0.257 4.596 4.340 -0.002 0.000 0.238 113 L C -1.680 175.225 176.870 0.057 0.000 1.330 113 L CA -1.644 53.212 54.840 0.027 0.000 0.935 113 L CB 1.346 43.447 42.059 0.070 0.000 1.243 113 L HN -0.073 8.157 8.230 -0.000 0.000 0.484 114 P HA -0.186 4.234 4.420 -0.000 0.000 0.215 114 P C 1.467 178.817 177.300 0.083 0.000 1.153 114 P CA 1.617 64.747 63.100 0.050 0.000 0.853 114 P CB 0.467 32.175 31.700 0.013 0.000 0.788 115 A N 0.604 123.461 122.820 0.063 0.000 1.929 115 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 115 A C 2.009 179.638 177.584 0.075 0.000 1.176 115 A CA 1.282 53.354 52.037 0.059 0.000 0.628 115 A CB -0.773 18.250 19.000 0.039 0.000 0.816 115 A HN 0.218 8.368 8.150 -0.000 0.000 0.444 116 E N -1.131 119.127 120.200 0.097 0.000 2.385 116 E HA -0.009 4.340 4.350 -0.002 0.000 0.194 116 E C 0.099 176.789 176.600 0.150 0.000 1.013 116 E CA -0.004 56.459 56.400 0.105 0.000 0.866 116 E CB -0.386 29.375 29.700 0.101 0.000 0.832 116 E HN 0.521 8.881 8.360 -0.000 0.000 0.500 117 F N 4.263 124.235 119.950 0.038 0.000 2.669 117 F HA 0.098 4.625 4.527 -0.001 0.000 0.353 117 F C 0.447 176.290 175.800 0.071 0.000 1.192 117 F CA -0.500 57.535 58.000 0.058 0.000 1.317 117 F CB -0.347 38.678 39.000 0.041 0.000 1.652 117 F HN -0.207 8.093 8.300 -0.000 0.000 0.608 118 T N 0.426 114.931 114.554 -0.082 0.000 2.816 118 T HA 0.266 4.615 4.350 -0.002 0.000 0.282 118 T C -1.522 173.046 174.700 -0.219 0.000 0.993 118 T CA -1.577 60.467 62.100 -0.093 0.000 0.994 118 T CB 1.119 69.956 68.868 -0.051 0.000 1.025 118 T HN 0.074 8.314 8.240 -0.000 0.000 0.529 119 P HA -0.100 4.320 4.420 -0.000 0.000 0.215 119 P C 1.675 178.856 177.300 -0.198 0.000 1.157 119 P CA 1.797 64.773 63.100 -0.206 0.000 0.874 119 P CB -0.396 31.221 31.700 -0.138 0.000 0.790 120 A N -0.895 121.850 122.820 -0.126 0.000 1.930 120 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 120 A C 2.347 179.886 177.584 -0.075 0.000 1.175 120 A CA 1.615 53.600 52.037 -0.086 0.000 0.627 120 A CB -1.602 17.366 19.000 -0.053 0.000 0.815 120 A HN 0.041 8.191 8.150 -0.000 0.000 0.443 121 V N -0.284 119.571 119.914 -0.099 0.000 2.307 121 V HA -0.298 3.821 4.120 -0.002 0.000 0.245 121 V C 2.451 178.490 176.094 -0.092 0.000 1.045 121 V CA 2.267 64.522 62.300 -0.076 0.000 1.024 121 V CB -1.102 30.682 31.823 -0.065 0.000 0.651 121 V HN 0.904 9.094 8.190 -0.000 0.000 0.449 122 H N 0.400 119.187 119.070 -0.473 0.000 2.352 122 H HA -0.189 4.366 4.556 -0.002 0.000 0.299 122 H C 2.205 177.455 175.328 -0.130 0.000 1.097 122 H CA 1.591 57.324 56.048 -0.525 0.000 1.311 122 H CB 0.024 29.241 29.762 -0.907 0.000 1.377 122 H HN 0.398 8.678 8.280 -0.000 0.000 0.504 123 A N 0.386 123.262 122.820 0.093 0.000 1.877 123 A HA -0.184 4.135 4.320 -0.002 0.000 0.216 123 A C 2.627 180.277 177.584 0.109 0.000 1.186 123 A CA 1.842 53.928 52.037 0.081 0.000 0.620 123 A CB -0.953 18.023 19.000 -0.039 0.000 0.822 123 A HN 0.531 8.681 8.150 -0.000 0.000 0.443 124 S N -0.255 115.487 115.700 0.070 0.000 2.356 124 S HA -0.107 4.362 4.470 -0.002 0.000 0.223 124 S C 1.843 176.528 174.600 0.142 0.000 1.032 124 S CA 1.473 59.722 58.200 0.081 0.000 1.005 124 S CB -0.474 62.752 63.200 0.042 0.000 0.867 124 S HN 0.474 8.784 8.310 -0.000 0.000 0.449 125 L N 0.998 122.318 121.223 0.162 0.000 2.131 125 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 125 L C 2.275 179.291 176.870 0.245 0.000 1.092 125 L CA 1.325 56.308 54.840 0.238 0.000 0.759 125 L CB -0.388 41.827 42.059 0.260 0.000 0.903 125 L HN 0.288 8.518 8.230 -0.000 0.000 0.435 126 D N -0.236 120.288 120.400 0.206 0.000 2.123 126 D HA -0.172 4.467 4.640 -0.002 0.000 0.200 126 D C 2.164 178.541 176.300 0.128 0.000 0.976 126 D CA 1.181 55.284 54.000 0.172 0.000 0.831 126 D CB 0.227 41.157 40.800 0.217 0.000 0.974 126 D HN 0.092 8.462 8.370 -0.000 0.000 0.469 127 K N -0.669 119.809 120.400 0.130 0.000 2.026 127 K HA -0.129 4.190 4.320 -0.002 0.000 0.208 127 K C 2.032 178.693 176.600 0.102 0.000 1.048 127 K CA 0.996 57.339 56.287 0.094 0.000 0.929 127 K CB -0.398 32.154 32.500 0.087 0.000 0.713 127 K HN 0.158 8.408 8.250 -0.000 0.000 0.439 128 F N 2.087 122.043 119.950 0.010 0.000 2.065 128 F HA -0.238 4.288 4.527 -0.003 0.000 0.298 128 F C 1.761 177.547 175.800 -0.024 0.000 1.112 128 F CA 1.536 59.527 58.000 -0.015 0.000 1.212 128 F CB -0.373 38.617 39.000 -0.017 0.000 0.975 128 F HN -0.087 8.213 8.300 -0.000 0.000 0.476 129 L N -0.299 120.863 121.223 -0.101 0.000 2.141 129 L HA -0.151 4.188 4.340 -0.002 0.000 0.209 129 L C 2.754 179.518 176.870 -0.176 0.000 1.094 129 L CA 1.013 55.728 54.840 -0.208 0.000 0.763 129 L CB -1.114 40.934 42.059 -0.018 0.000 0.908 129 L HN 0.262 8.492 8.230 -0.000 0.000 0.437 130 A N -0.642 122.120 122.820 -0.096 0.000 1.933 130 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 130 A C 2.507 180.002 177.584 -0.149 0.000 1.175 130 A CA 2.047 54.029 52.037 -0.092 0.000 0.628 130 A CB -0.512 18.462 19.000 -0.043 0.000 0.814 130 A HN 0.374 8.524 8.150 -0.000 0.000 0.444 131 S N -0.406 115.193 115.700 -0.167 0.000 2.368 131 S HA -0.103 4.366 4.470 -0.002 0.000 0.224 131 S C 1.902 176.348 174.600 -0.257 0.000 1.029 131 S CA 1.286 59.378 58.200 -0.181 0.000 0.988 131 S CB -0.472 62.651 63.200 -0.128 0.000 0.838 131 S HN 0.339 8.649 8.310 -0.000 0.000 0.462 132 V N 1.970 121.650 119.914 -0.391 0.000 2.255 132 V HA -0.198 3.921 4.120 -0.002 0.000 0.247 132 V C 2.466 178.392 176.094 -0.280 0.000 1.051 132 V CA 2.044 64.121 62.300 -0.370 0.000 1.018 132 V CB -1.049 30.478 31.823 -0.493 0.000 0.641 132 V HN 0.433 8.623 8.190 -0.000 0.000 0.445 133 S N -0.308 115.243 115.700 -0.249 0.000 2.383 133 S HA -0.226 4.243 4.470 -0.002 0.000 0.229 133 S C 2.044 176.361 174.600 -0.472 0.000 1.030 133 S CA 2.025 60.038 58.200 -0.311 0.000 1.002 133 S CB -0.470 62.636 63.200 -0.157 0.000 0.829 133 S HN 0.721 9.031 8.310 -0.000 0.000 0.467 134 T N 1.773 116.129 114.554 -0.330 0.000 2.821 134 T HA -0.022 4.327 4.350 -0.002 0.000 0.267 134 T C 1.925 176.447 174.700 -0.297 0.000 1.046 134 T CA 0.998 62.913 62.100 -0.308 0.000 1.139 134 T CB -0.351 68.393 68.868 -0.207 0.000 0.871 134 T HN 0.187 8.427 8.240 -0.000 0.000 0.454 135 V N 1.659 121.422 119.914 -0.251 0.000 2.295 135 V HA -0.076 4.043 4.120 -0.002 0.000 0.246 135 V C 2.360 178.321 176.094 -0.222 0.000 1.049 135 V CA 1.410 63.593 62.300 -0.196 0.000 1.024 135 V CB -0.587 31.146 31.823 -0.150 0.000 0.648 135 V HN 0.470 8.660 8.190 -0.000 0.000 0.447 136 L N -0.632 120.405 121.223 -0.311 0.000 2.549 136 L HA -0.077 4.262 4.340 -0.002 0.000 0.229 136 L C 2.003 178.623 176.870 -0.416 0.000 1.158 136 L CA 1.227 55.861 54.840 -0.344 0.000 0.842 136 L CB -0.453 41.318 42.059 -0.481 0.000 0.952 136 L HN 0.316 8.546 8.230 -0.000 0.000 0.452 137 T N -2.016 112.199 114.554 -0.565 0.000 3.040 137 T HA 0.025 4.374 4.350 -0.002 0.000 0.266 137 T C 1.711 176.103 174.700 -0.514 0.000 1.005 137 T CA 0.614 62.198 62.100 -0.859 0.000 0.906 137 T CB 0.268 68.502 68.868 -1.057 0.000 1.082 137 T HN 0.399 8.639 8.240 -0.000 0.000 0.531 138 S N 0.870 116.411 115.700 -0.266 0.000 2.515 138 S HA 0.117 4.586 4.470 -0.002 0.000 0.231 138 S C 1.261 175.826 174.600 -0.057 0.000 0.987 138 S CA 0.430 58.536 58.200 -0.155 0.000 0.936 138 S CB -0.193 62.933 63.200 -0.123 0.000 0.766 138 S HN 0.347 8.657 8.310 -0.000 0.000 0.528 139 K N -0.285 120.124 120.400 0.015 0.000 2.618 139 K HA 0.291 4.610 4.320 -0.002 0.000 0.207 139 K C -0.147 176.503 176.600 0.082 0.000 1.058 139 K CA -0.279 56.030 56.287 0.036 0.000 1.086 139 K CB 0.175 32.679 32.500 0.005 0.000 0.827 139 K HN 0.176 8.426 8.250 -0.000 0.000 0.481 140 Y N 1.883 122.111 120.300 -0.119 0.000 2.373 140 Y HA -0.078 4.471 4.550 -0.001 0.000 0.293 140 Y C 0.967 176.826 175.900 -0.068 0.000 1.129 140 Y CA 0.626 58.663 58.100 -0.105 0.000 1.226 140 Y CB 0.166 38.572 38.460 -0.089 0.000 1.000 140 Y HN 0.161 8.441 8.280 -0.000 0.000 0.549 141 R N 0.000 120.556 120.500 0.093 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.129 56.100 0.049 0.000 0.921 141 R CB 0.000 30.330 30.300 0.050 0.000 0.687 141 R HN 0.000 8.270 8.270 -0.000 0.000 0.535