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 1y83_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 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 L N 2.682 123.923 121.223 0.030 0.000 2.305 2 L HA 0.582 4.920 4.340 -0.002 0.000 0.281 2 L C 0.909 177.794 176.870 0.024 0.000 1.085 2 L CA 0.033 54.897 54.840 0.041 0.000 0.813 2 L CB 1.615 43.716 42.059 0.071 0.000 1.157 2 L HN 0.990 9.220 8.230 0.000 0.000 0.436 3 S N 2.799 118.510 115.700 0.018 0.000 2.645 3 S HA 0.361 4.830 4.470 -0.002 0.000 0.266 3 S C -1.907 172.696 174.600 0.006 0.000 1.258 3 S CA -1.202 57.003 58.200 0.009 0.000 0.990 3 S CB 1.210 64.413 63.200 0.005 0.000 0.967 3 S HN 0.381 8.691 8.310 0.000 0.000 0.556 4 P HA -0.087 4.333 4.420 0.000 0.000 0.215 4 P C 1.640 178.938 177.300 -0.004 0.000 1.157 4 P CA 2.068 65.167 63.100 -0.001 0.000 0.874 4 P CB -0.317 31.383 31.700 -0.002 0.000 0.790 5 A N -0.061 122.757 122.820 -0.004 0.000 1.883 5 A HA -0.261 4.058 4.320 -0.002 0.000 0.217 5 A C 2.095 179.674 177.584 -0.008 0.000 1.186 5 A CA 2.262 54.295 52.037 -0.007 0.000 0.624 5 A CB -1.568 17.428 19.000 -0.007 0.000 0.822 5 A HN 0.102 8.252 8.150 0.000 0.000 0.444 6 D N -0.274 120.125 120.400 -0.002 0.000 2.116 6 D HA -0.162 4.477 4.640 -0.002 0.000 0.193 6 D C 1.954 178.244 176.300 -0.017 0.000 0.998 6 D CA 1.728 55.730 54.000 0.002 0.000 0.836 6 D CB -0.290 40.525 40.800 0.024 0.000 0.951 6 D HN 0.489 8.859 8.370 0.000 0.000 0.449 7 K N -0.092 120.298 120.400 -0.017 0.000 2.063 7 K HA -0.078 4.241 4.320 -0.002 0.000 0.208 7 K C 2.233 178.804 176.600 -0.049 0.000 1.048 7 K CA 1.328 57.592 56.287 -0.039 0.000 0.928 7 K CB -0.251 32.238 32.500 -0.020 0.000 0.713 7 K HN 0.026 8.276 8.250 0.000 0.000 0.442 8 T N 0.808 115.345 114.554 -0.029 0.000 2.708 8 T HA -0.125 4.224 4.350 -0.002 0.000 0.266 8 T C 1.463 176.150 174.700 -0.022 0.000 1.037 8 T CA 1.619 63.706 62.100 -0.022 0.000 1.146 8 T CB -0.398 68.462 68.868 -0.013 0.000 0.865 8 T HN 0.336 8.576 8.240 0.000 0.000 0.435 9 N N 0.334 119.021 118.700 -0.023 0.000 2.069 9 N HA -0.098 4.641 4.740 -0.002 0.000 0.191 9 N C 1.860 177.358 175.510 -0.019 0.000 1.031 9 N CA 1.024 54.064 53.050 -0.016 0.000 0.852 9 N CB -0.202 38.276 38.487 -0.014 0.000 1.018 9 N HN 0.121 8.501 8.380 0.000 0.000 0.423 10 V N 1.688 121.558 119.914 -0.073 0.000 2.358 10 V HA -0.191 3.928 4.120 -0.002 0.000 0.246 10 V C 2.062 178.101 176.094 -0.091 0.000 1.047 10 V CA 1.528 63.732 62.300 -0.160 0.000 1.035 10 V CB -0.357 31.198 31.823 -0.445 0.000 0.658 10 V HN 0.276 8.466 8.190 0.000 0.000 0.452 11 K N 0.179 120.534 120.400 -0.075 0.000 2.097 11 K HA -0.109 4.210 4.320 -0.002 0.000 0.206 11 K C 2.288 178.915 176.600 0.045 0.000 1.049 11 K CA 1.415 57.693 56.287 -0.014 0.000 0.933 11 K CB -0.345 32.138 32.500 -0.028 0.000 0.717 11 K HN 0.484 8.734 8.250 0.000 0.000 0.442 12 A N 1.729 124.565 122.820 0.027 0.000 1.841 12 A HA -0.083 4.236 4.320 -0.002 0.000 0.214 12 A C 2.431 180.051 177.584 0.059 0.000 1.195 12 A CA 1.817 53.875 52.037 0.036 0.000 0.611 12 A CB -0.765 18.247 19.000 0.021 0.000 0.835 12 A HN 0.305 8.455 8.150 0.000 0.000 0.443 13 A N -1.674 121.194 122.820 0.079 0.000 1.877 13 A HA -0.198 4.121 4.320 -0.002 0.000 0.216 13 A C 2.158 179.814 177.584 0.119 0.000 1.186 13 A CA 1.412 53.514 52.037 0.110 0.000 0.620 13 A CB -0.946 18.142 19.000 0.147 0.000 0.822 13 A HN 0.824 8.974 8.150 0.000 0.000 0.443 14 W N 0.823 122.115 121.300 -0.014 0.000 2.374 14 W HA -0.119 4.540 4.660 -0.001 0.000 0.288 14 W C 2.078 178.598 176.519 0.002 0.000 1.218 14 W CA 1.394 58.735 57.345 -0.007 0.000 1.245 14 W CB -0.413 29.005 29.460 -0.069 0.000 1.126 14 W HN 0.402 8.582 8.180 0.000 0.000 0.545 15 G N 1.137 109.996 108.800 0.099 0.000 2.440 15 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.218 15 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.218 15 G C 1.559 176.435 174.900 -0.039 0.000 1.154 15 G CA 0.955 46.076 45.100 0.034 0.000 0.767 15 G HN 0.057 8.347 8.290 0.000 0.000 0.552 16 K N 0.511 120.890 120.400 -0.035 0.000 2.148 16 K HA 0.028 4.347 4.320 -0.002 0.000 0.204 16 K C 2.586 179.137 176.600 -0.083 0.000 1.050 16 K CA 0.557 56.824 56.287 -0.033 0.000 0.942 16 K CB -1.024 31.480 32.500 0.006 0.000 0.724 16 K HN 0.302 8.552 8.250 0.000 0.000 0.446 17 V N 0.831 120.616 119.914 -0.216 0.000 2.282 17 V HA -0.236 3.883 4.120 -0.002 0.000 0.249 17 V C 1.875 177.776 176.094 -0.322 0.000 1.057 17 V CA 1.915 63.999 62.300 -0.360 0.000 1.032 17 V CB -1.400 29.912 31.823 -0.852 0.000 0.645 17 V HN 0.579 8.769 8.190 0.000 0.000 0.447 18 G N 0.098 108.720 108.800 -0.296 0.000 2.651 18 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.315 18 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.315 18 G C 1.049 175.799 174.900 -0.249 0.000 1.258 18 G CA 0.748 45.735 45.100 -0.188 0.000 1.002 18 G HN 1.275 9.565 8.290 0.000 0.000 0.551 19 A N -0.906 121.755 122.820 -0.265 0.000 2.248 19 A HA 0.179 4.498 4.320 -0.002 0.000 0.210 19 A C 1.681 178.929 177.584 -0.559 0.000 1.174 19 A CA 1.895 53.717 52.037 -0.358 0.000 0.750 19 A CB -0.460 18.318 19.000 -0.369 0.000 0.780 19 A HN 0.706 8.856 8.150 0.000 0.000 0.478 20 H N -1.305 117.464 119.070 -0.502 0.000 2.551 20 H HA 0.277 4.832 4.556 -0.002 0.000 0.271 20 H C 2.291 177.049 175.328 -0.950 0.000 0.984 20 H CA 0.580 56.136 56.048 -0.820 0.000 1.164 20 H CB 0.028 28.993 29.762 -1.328 0.000 1.437 20 H HN 0.546 8.826 8.280 0.000 0.000 0.550 21 A N 1.345 123.830 122.820 -0.559 0.000 1.884 21 A HA -0.222 4.097 4.320 -0.002 0.000 0.219 21 A C 2.743 180.227 177.584 -0.166 0.000 1.197 21 A CA 1.993 53.814 52.037 -0.359 0.000 0.637 21 A CB -1.304 17.601 19.000 -0.160 0.000 0.827 21 A HN 0.464 8.614 8.150 0.000 0.000 0.450 22 G N -0.206 108.509 108.800 -0.141 0.000 2.553 22 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.218 22 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.218 22 G C 1.511 176.381 174.900 -0.050 0.000 1.195 22 G CA 1.442 46.501 45.100 -0.067 0.000 0.779 22 G HN 0.817 9.107 8.290 0.000 0.000 0.577 23 E N -0.432 119.711 120.200 -0.096 0.000 2.110 23 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 23 E C 2.140 178.806 176.600 0.110 0.000 0.988 23 E CA 0.854 57.250 56.400 -0.006 0.000 0.804 23 E CB -0.519 29.181 29.700 -0.000 0.000 0.745 23 E HN 0.740 9.100 8.360 0.000 0.000 0.458 24 Y N 0.311 120.539 120.300 -0.120 0.000 2.314 24 Y HA -0.018 4.531 4.550 -0.002 0.000 0.293 24 Y C 2.657 178.526 175.900 -0.052 0.000 1.129 24 Y CA 0.066 58.078 58.100 -0.147 0.000 1.201 24 Y CB -0.109 38.204 38.460 -0.244 0.000 0.999 24 Y HN 0.238 8.518 8.280 0.000 0.000 0.541 25 G N 0.306 109.182 108.800 0.126 0.000 2.404 25 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.215 25 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.215 25 G C 1.859 176.786 174.900 0.046 0.000 1.174 25 G CA 0.925 46.078 45.100 0.090 0.000 0.780 25 G HN 0.423 8.713 8.290 0.000 0.000 0.537 26 A N 0.672 123.519 122.820 0.045 0.000 1.902 26 A HA -0.051 4.268 4.320 -0.002 0.000 0.217 26 A C 2.160 179.757 177.584 0.022 0.000 1.181 26 A CA 2.068 54.126 52.037 0.036 0.000 0.623 26 A CB -0.483 18.536 19.000 0.031 0.000 0.818 26 A HN 0.493 8.643 8.150 0.000 0.000 0.443 27 E N -0.149 120.076 120.200 0.042 0.000 2.077 27 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 27 E C 2.132 178.728 176.600 -0.006 0.000 0.989 27 E CA 0.999 57.420 56.400 0.035 0.000 0.800 27 E CB -0.263 29.481 29.700 0.073 0.000 0.746 27 E HN 0.529 8.889 8.360 0.000 0.000 0.452 28 A N 1.088 123.903 122.820 -0.010 0.000 1.902 28 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 28 A C 2.196 179.707 177.584 -0.121 0.000 1.181 28 A CA 1.176 53.187 52.037 -0.044 0.000 0.623 28 A CB -0.648 18.347 19.000 -0.008 0.000 0.818 28 A HN 0.308 8.458 8.150 0.000 0.000 0.443 29 L N -1.059 120.066 121.223 -0.163 0.000 1.994 29 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 29 L C 2.692 179.249 176.870 -0.521 0.000 1.071 29 L CA 1.937 56.522 54.840 -0.424 0.000 0.745 29 L CB -0.558 41.333 42.059 -0.280 0.000 0.892 29 L HN 0.560 8.790 8.230 0.000 0.000 0.431 30 E N 0.256 120.362 120.200 -0.157 0.000 2.085 30 E HA -0.252 4.097 4.350 -0.002 0.000 0.194 30 E C 2.362 178.959 176.600 -0.005 0.000 0.994 30 E CA 1.247 57.657 56.400 0.017 0.000 0.801 30 E CB 0.095 29.839 29.700 0.073 0.000 0.743 30 E HN 0.329 8.689 8.360 0.000 0.000 0.453 31 R N -0.087 120.386 120.500 -0.045 0.000 2.091 31 R HA -0.140 4.199 4.340 -0.002 0.000 0.238 31 R C 2.533 178.822 176.300 -0.020 0.000 1.136 31 R CA 1.674 57.757 56.100 -0.030 0.000 0.959 31 R CB -0.328 29.948 30.300 -0.040 0.000 0.856 31 R HN 0.341 8.611 8.270 0.000 0.000 0.437 32 M N 0.015 119.576 119.600 -0.065 0.000 2.117 32 M HA -0.161 4.318 4.480 -0.002 0.000 0.262 32 M C 1.391 177.741 176.300 0.083 0.000 1.065 32 M CA 1.733 57.050 55.300 0.029 0.000 1.114 32 M CB -0.012 32.494 32.600 -0.157 0.000 1.361 32 M HN 0.024 8.314 8.290 0.000 0.000 0.408 33 F N 0.678 120.678 119.950 0.083 0.000 2.134 33 F HA -0.185 4.341 4.527 -0.001 0.000 0.299 33 F C 2.168 177.992 175.800 0.040 0.000 1.097 33 F CA 1.190 59.225 58.000 0.058 0.000 1.264 33 F CB -1.164 37.843 39.000 0.012 0.000 1.001 33 F HN 0.148 8.448 8.300 0.000 0.000 0.479 34 L N -1.384 119.943 121.223 0.173 0.000 2.072 34 L HA -0.148 4.191 4.340 -0.002 0.000 0.205 34 L C 2.315 179.160 176.870 -0.042 0.000 1.079 34 L CA 1.327 56.204 54.840 0.062 0.000 0.752 34 L CB -0.763 41.317 42.059 0.034 0.000 0.906 34 L HN 0.069 8.299 8.230 0.000 0.000 0.436 35 S N -1.047 114.558 115.700 -0.159 0.000 2.439 35 S HA 0.087 4.556 4.470 -0.002 0.000 0.224 35 S C 0.389 174.607 174.600 -0.637 0.000 1.029 35 S CA 0.552 58.445 58.200 -0.512 0.000 0.946 35 S CB 0.128 62.790 63.200 -0.897 0.000 0.797 35 S HN 0.216 8.526 8.310 0.000 0.000 0.504 36 F N 0.800 120.808 119.950 0.098 0.000 2.660 36 F HA 0.383 4.909 4.527 -0.001 0.000 0.352 36 F C -2.395 173.497 175.800 0.152 0.000 1.257 36 F CA -2.065 55.998 58.000 0.106 0.000 1.200 36 F CB 1.261 40.316 39.000 0.092 0.000 1.473 36 F HN -0.063 8.237 8.300 0.000 0.000 0.561 37 P HA -0.174 4.246 4.420 0.000 0.000 0.221 37 P C 1.817 179.244 177.300 0.211 0.000 1.145 37 P CA 1.583 64.807 63.100 0.205 0.000 0.795 37 P CB -0.145 31.627 31.700 0.120 0.000 0.775 38 T N -3.364 111.323 114.554 0.221 0.000 2.881 38 T HA -0.170 4.178 4.350 -0.002 0.000 0.270 38 T C 1.725 176.581 174.700 0.259 0.000 1.068 38 T CA 1.997 64.211 62.100 0.190 0.000 1.131 38 T CB -1.837 67.135 68.868 0.174 0.000 0.871 38 T HN 0.248 8.488 8.240 0.000 0.000 0.479 39 T N -0.049 114.724 114.554 0.365 0.000 3.007 39 T HA 0.043 4.392 4.350 -0.002 0.000 0.270 39 T C 1.808 176.881 174.700 0.621 0.000 1.107 39 T CA 0.693 63.105 62.100 0.519 0.000 1.118 39 T CB -0.474 68.656 68.868 0.435 0.000 0.889 39 T HN 0.463 8.703 8.240 0.000 0.000 0.506 40 K N 1.283 121.923 120.400 0.400 0.000 2.283 40 K HA -0.063 4.256 4.320 -0.002 0.000 0.202 40 K C 2.651 179.320 176.600 0.114 0.000 1.048 40 K CA 1.554 57.941 56.287 0.166 0.000 0.948 40 K CB -0.499 31.994 32.500 -0.012 0.000 0.742 40 K HN 0.692 8.942 8.250 0.000 0.000 0.458 41 T N -1.539 113.038 114.554 0.039 0.000 2.946 41 T HA -0.179 4.170 4.350 -0.002 0.000 0.271 41 T C 1.491 175.997 174.700 -0.322 0.000 1.104 41 T CA 1.026 63.019 62.100 -0.179 0.000 1.114 41 T CB -0.336 68.362 68.868 -0.283 0.000 0.867 41 T HN 0.206 8.446 8.240 0.000 0.000 0.513 42 Y N -0.162 120.136 120.300 -0.003 0.000 2.482 42 Y HA 0.426 4.975 4.550 -0.001 0.000 0.270 42 Y C 0.508 176.107 175.900 -0.500 0.000 1.152 42 Y CA -0.786 57.162 58.100 -0.254 0.000 1.292 42 Y CB 0.152 38.385 38.460 -0.379 0.000 1.070 42 Y HN 0.248 8.528 8.280 0.000 0.000 0.528 43 F N 0.312 120.236 119.950 -0.043 0.000 2.761 43 F HA 0.339 4.864 4.527 -0.002 0.000 0.367 43 F C -1.750 173.991 175.800 -0.099 0.000 1.386 43 F CA -2.234 55.602 58.000 -0.274 0.000 1.177 43 F CB 0.547 39.122 39.000 -0.708 0.000 1.092 43 F HN -0.122 8.178 8.300 0.000 0.000 0.517 44 P HA -0.205 4.215 4.420 0.000 0.000 0.222 44 P C 1.172 178.608 177.300 0.227 0.000 1.147 44 P CA 1.665 64.852 63.100 0.145 0.000 0.790 44 P CB -0.124 31.617 31.700 0.068 0.000 0.780 45 H N -2.931 116.211 119.070 0.121 0.000 2.539 45 H HA 0.192 4.746 4.556 -0.002 0.000 0.267 45 H C 0.216 175.764 175.328 0.367 0.000 0.982 45 H CA -0.599 55.570 56.048 0.201 0.000 1.146 45 H CB -0.940 28.939 29.762 0.194 0.000 1.382 45 H HN 0.020 8.300 8.280 0.000 0.000 0.577 46 F N 1.957 121.759 119.950 -0.247 0.000 2.399 46 F HA 0.241 4.767 4.527 -0.002 0.000 0.328 46 F C 0.374 176.099 175.800 -0.125 0.000 1.084 46 F CA -1.822 56.047 58.000 -0.218 0.000 1.053 46 F CB 1.299 40.155 39.000 -0.240 0.000 1.209 46 F HN -0.012 8.288 8.300 0.000 0.000 0.502 47 D N 2.516 122.920 120.400 0.006 0.000 2.339 47 D HA 0.213 4.852 4.640 -0.002 0.000 0.241 47 D C 0.166 176.464 176.300 -0.004 0.000 1.183 47 D CA 0.103 54.094 54.000 -0.016 0.000 0.859 47 D CB 0.389 41.158 40.800 -0.051 0.000 1.067 47 D HN 0.469 8.839 8.370 0.000 0.000 0.484 48 L N 2.726 123.936 121.223 -0.022 0.000 2.653 48 L HA 0.124 4.463 4.340 -0.002 0.000 0.231 48 L C 0.924 177.802 176.870 0.013 0.000 1.153 48 L CA -0.356 54.452 54.840 -0.053 0.000 0.933 48 L CB -0.511 41.402 42.059 -0.243 0.000 1.175 48 L HN 0.332 8.562 8.230 0.000 0.000 0.473 49 S N -1.726 113.986 115.700 0.020 0.000 2.579 49 S HA -0.002 4.467 4.470 -0.002 0.000 0.275 49 S C 0.075 174.724 174.600 0.081 0.000 1.345 49 S CA -0.466 57.766 58.200 0.054 0.000 1.031 49 S CB 0.422 63.647 63.200 0.041 0.000 0.892 49 S HN 0.374 8.684 8.310 0.000 0.000 0.529 50 H N 1.092 120.179 119.070 0.028 0.000 3.107 50 H HA 0.369 4.924 4.556 -0.002 0.000 0.301 50 H C 1.521 176.864 175.328 0.026 0.000 0.981 50 H CA 1.448 57.516 56.048 0.034 0.000 1.443 50 H CB -0.551 29.227 29.762 0.027 0.000 1.479 50 H HN 1.233 9.513 8.280 0.000 0.000 0.564 51 G N 3.425 112.017 108.800 -0.347 0.000 2.137 51 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.237 51 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.237 51 G C 0.339 175.182 174.900 -0.094 0.000 1.002 51 G CA 0.285 45.238 45.100 -0.245 0.000 0.702 51 G HN 0.885 9.175 8.290 0.000 0.000 0.515 52 S N -0.027 115.634 115.700 -0.064 0.000 2.537 52 S HA 0.534 5.003 4.470 -0.002 0.000 0.286 52 S C 1.863 176.425 174.600 -0.062 0.000 1.299 52 S CA 0.750 58.920 58.200 -0.050 0.000 1.067 52 S CB 0.926 64.106 63.200 -0.033 0.000 0.864 52 S HN 1.667 9.977 8.310 0.000 0.000 0.494 53 A N 4.461 127.236 122.820 -0.075 0.000 2.015 53 A HA -0.061 4.258 4.320 -0.002 0.000 0.219 53 A C 2.141 179.660 177.584 -0.108 0.000 1.163 53 A CA 1.374 53.367 52.037 -0.073 0.000 0.646 53 A CB -0.577 18.384 19.000 -0.065 0.000 0.806 53 A HN 0.935 9.085 8.150 0.000 0.000 0.448 54 Q N -0.582 119.096 119.800 -0.204 0.000 2.079 54 Q HA -0.110 4.229 4.340 -0.002 0.000 0.200 54 Q C 2.068 177.935 176.000 -0.222 0.000 0.974 54 Q CA 1.741 57.287 55.803 -0.428 0.000 0.840 54 Q CB -0.192 27.997 28.738 -0.915 0.000 0.898 54 Q HN 0.493 8.763 8.270 0.000 0.000 0.430 55 V N 1.039 120.923 119.914 -0.049 0.000 2.427 55 V HA -0.235 3.884 4.120 -0.002 0.000 0.248 55 V C 2.138 178.306 176.094 0.124 0.000 1.051 55 V CA 1.395 63.792 62.300 0.163 0.000 1.048 55 V CB -0.432 31.497 31.823 0.176 0.000 0.666 55 V HN 0.241 8.431 8.190 0.000 0.000 0.456 56 K N 0.780 121.203 120.400 0.038 0.000 2.002 56 K HA -0.120 4.199 4.320 -0.002 0.000 0.209 56 K C 2.292 178.920 176.600 0.046 0.000 1.048 56 K CA 1.710 58.011 56.287 0.023 0.000 0.930 56 K CB -1.117 31.377 32.500 -0.011 0.000 0.714 56 K HN 0.525 8.775 8.250 0.000 0.000 0.438 57 G N 0.240 109.066 108.800 0.044 0.000 2.418 57 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.217 57 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.217 57 G C 1.560 176.549 174.900 0.148 0.000 1.158 57 G CA 1.266 46.406 45.100 0.068 0.000 0.771 57 G HN 0.394 8.684 8.290 0.000 0.000 0.545 58 H N 0.698 119.850 119.070 0.137 0.000 2.357 58 H HA 0.046 4.601 4.556 -0.002 0.000 0.301 58 H C 2.716 178.146 175.328 0.170 0.000 1.082 58 H CA 1.689 57.882 56.048 0.241 0.000 1.342 58 H CB -0.575 29.462 29.762 0.459 0.000 1.389 58 H HN 0.225 8.505 8.280 0.000 0.000 0.511 59 G N 0.611 109.461 108.800 0.082 0.000 2.440 59 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.218 59 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.218 59 G C 1.739 176.636 174.900 -0.004 0.000 1.154 59 G CA 0.854 45.962 45.100 0.013 0.000 0.767 59 G HN 0.399 8.689 8.290 0.000 0.000 0.552 60 K N 0.657 121.065 120.400 0.014 0.000 2.026 60 K HA -0.083 4.236 4.320 -0.002 0.000 0.208 60 K C 2.532 179.145 176.600 0.022 0.000 1.048 60 K CA 1.209 57.508 56.287 0.019 0.000 0.929 60 K CB -0.188 32.324 32.500 0.020 0.000 0.713 60 K HN 0.226 8.476 8.250 0.000 0.000 0.439 61 K N 0.352 120.754 120.400 0.003 0.000 2.063 61 K HA -0.121 4.198 4.320 -0.002 0.000 0.208 61 K C 2.123 178.714 176.600 -0.015 0.000 1.048 61 K CA 1.478 57.770 56.287 0.009 0.000 0.928 61 K CB -0.238 32.285 32.500 0.038 0.000 0.713 61 K HN 0.014 8.264 8.250 0.000 0.000 0.442 62 V N 1.628 121.480 119.914 -0.105 0.000 2.358 62 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 62 V C 2.493 178.622 176.094 0.058 0.000 1.047 62 V CA 1.974 64.245 62.300 -0.048 0.000 1.035 62 V CB -0.735 31.023 31.823 -0.108 0.000 0.658 62 V HN 0.353 8.543 8.190 0.000 0.000 0.452 63 A N 0.011 122.892 122.820 0.101 0.000 1.877 63 A HA -0.263 4.056 4.320 -0.002 0.000 0.216 63 A C 1.980 179.705 177.584 0.235 0.000 1.186 63 A CA 2.084 54.268 52.037 0.244 0.000 0.620 63 A CB -0.705 18.417 19.000 0.204 0.000 0.822 63 A HN 0.525 8.675 8.150 0.000 0.000 0.443 64 D N 0.085 120.569 120.400 0.140 0.000 2.149 64 D HA -0.085 4.554 4.640 -0.002 0.000 0.198 64 D C 2.176 178.531 176.300 0.092 0.000 0.990 64 D CA 1.551 55.623 54.000 0.120 0.000 0.839 64 D CB -0.398 40.452 40.800 0.084 0.000 0.948 64 D HN 0.444 8.814 8.370 0.000 0.000 0.460 65 A N 0.378 123.238 122.820 0.066 0.000 1.898 65 A HA -0.090 4.229 4.320 -0.002 0.000 0.216 65 A C 2.371 179.947 177.584 -0.013 0.000 1.181 65 A CA 0.785 52.844 52.037 0.036 0.000 0.620 65 A CB -0.670 18.353 19.000 0.038 0.000 0.819 65 A HN 0.202 8.352 8.150 0.000 0.000 0.442 66 L N -0.765 120.430 121.223 -0.046 0.000 2.056 66 L HA -0.153 4.186 4.340 -0.002 0.000 0.207 66 L C 2.786 179.422 176.870 -0.389 0.000 1.078 66 L CA 1.786 56.486 54.840 -0.233 0.000 0.749 66 L CB -0.958 40.906 42.059 -0.324 0.000 0.901 66 L HN 0.344 8.574 8.230 0.000 0.000 0.433 67 T N -0.692 113.740 114.554 -0.203 0.000 2.759 67 T HA -0.213 4.135 4.350 -0.002 0.000 0.269 67 T C 1.656 176.334 174.700 -0.036 0.000 1.042 67 T CA 1.843 63.901 62.100 -0.069 0.000 1.140 67 T CB -0.347 68.715 68.868 0.323 0.000 0.864 67 T HN 0.292 8.532 8.240 0.000 0.000 0.455 68 N N 1.089 119.804 118.700 0.026 0.000 2.188 68 N HA 0.001 4.740 4.740 -0.002 0.000 0.184 68 N C 1.870 177.450 175.510 0.118 0.000 1.018 68 N CA 1.204 54.315 53.050 0.101 0.000 0.858 68 N CB -0.336 38.216 38.487 0.108 0.000 0.989 68 N HN 0.356 8.736 8.380 0.000 0.000 0.426 69 A N -0.230 122.617 122.820 0.045 0.000 1.930 69 A HA -0.030 4.289 4.320 -0.002 0.000 0.217 69 A C 2.294 179.950 177.584 0.119 0.000 1.175 69 A CA 1.327 53.420 52.037 0.094 0.000 0.627 69 A CB -0.707 18.320 19.000 0.045 0.000 0.815 69 A HN 0.172 8.322 8.150 0.000 0.000 0.443 70 V N -0.063 119.839 119.914 -0.020 0.000 2.343 70 V HA -0.231 3.887 4.120 -0.002 0.000 0.247 70 V C 3.008 179.044 176.094 -0.096 0.000 1.051 70 V CA 1.805 64.011 62.300 -0.155 0.000 1.036 70 V CB -1.258 30.328 31.823 -0.394 0.000 0.654 70 V HN 0.586 8.776 8.190 0.000 0.000 0.451 71 A N -1.316 121.448 122.820 -0.094 0.000 2.019 71 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 71 A C 1.622 178.958 177.584 -0.414 0.000 1.164 71 A CA 1.457 53.362 52.037 -0.220 0.000 0.644 71 A CB -0.467 18.410 19.000 -0.205 0.000 0.805 71 A HN 0.720 8.870 8.150 0.000 0.000 0.449 72 H N -1.578 117.495 119.070 0.005 0.000 2.562 72 H HA 0.201 4.755 4.556 -0.002 0.000 0.249 72 H C 1.190 176.530 175.328 0.021 0.000 1.195 72 H CA 0.057 56.112 56.048 0.011 0.000 0.938 72 H CB 0.288 30.056 29.762 0.010 0.000 1.891 72 H HN 0.202 8.482 8.280 0.000 0.000 0.595 73 V N 0.717 120.674 119.914 0.073 0.000 2.546 73 V HA -0.217 3.902 4.120 -0.002 0.000 0.254 73 V C 1.223 177.361 176.094 0.072 0.000 1.076 73 V CA 2.083 64.431 62.300 0.080 0.000 1.087 73 V CB 0.051 31.889 31.823 0.025 0.000 0.674 73 V HN 0.467 8.657 8.190 0.000 0.000 0.470 74 D N -0.869 119.568 120.400 0.061 0.000 2.339 74 D HA 0.058 4.697 4.640 -0.002 0.000 0.217 74 D C 0.370 176.704 176.300 0.056 0.000 1.050 74 D CA 0.547 54.576 54.000 0.050 0.000 0.856 74 D CB 0.478 41.299 40.800 0.035 0.000 0.922 74 D HN 0.546 8.916 8.370 0.000 0.000 0.518 75 D N -0.108 120.339 120.400 0.079 0.000 3.118 75 D HA 0.125 4.764 4.640 -0.002 0.000 0.352 75 D C 1.437 177.760 176.300 0.038 0.000 1.498 75 D CA -0.092 53.940 54.000 0.054 0.000 0.759 75 D CB 0.124 40.962 40.800 0.062 0.000 1.251 75 D HN -0.199 8.171 8.370 0.000 0.000 0.504 76 M N 0.053 119.676 119.600 0.039 0.000 2.080 76 M HA -0.043 4.436 4.480 -0.002 0.000 0.260 76 M C -0.823 175.465 176.300 -0.021 0.000 1.068 76 M CA 1.831 57.141 55.300 0.016 0.000 1.109 76 M CB -1.120 31.484 32.600 0.008 0.000 1.342 76 M HN 0.123 8.413 8.290 0.000 0.000 0.405 77 P HA -0.137 4.283 4.420 0.000 0.000 0.216 77 P C 0.800 178.081 177.300 -0.031 0.000 1.153 77 P CA 1.289 64.370 63.100 -0.033 0.000 0.858 77 P CB -0.217 31.466 31.700 -0.028 0.000 0.789 78 N N -0.659 118.022 118.700 -0.031 0.000 2.173 78 N HA -0.038 4.701 4.740 -0.002 0.000 0.184 78 N C 1.784 177.251 175.510 -0.070 0.000 1.025 78 N CA 1.363 54.388 53.050 -0.043 0.000 0.852 78 N CB -0.927 37.537 38.487 -0.039 0.000 0.998 78 N HN 0.032 8.412 8.380 0.000 0.000 0.427 79 A N 1.155 123.918 122.820 -0.095 0.000 1.978 79 A HA -0.030 4.289 4.320 -0.002 0.000 0.220 79 A C 2.025 179.568 177.584 -0.069 0.000 1.170 79 A CA 1.018 52.968 52.037 -0.144 0.000 0.636 79 A CB -0.454 18.455 19.000 -0.151 0.000 0.810 79 A HN 0.226 8.376 8.150 0.000 0.000 0.448 80 L N -1.298 119.900 121.223 -0.042 0.000 2.640 80 L HA 0.096 4.435 4.340 -0.002 0.000 0.230 80 L C 2.237 179.100 176.870 -0.010 0.000 1.123 80 L CA 0.162 54.988 54.840 -0.024 0.000 0.900 80 L CB -0.024 42.010 42.059 -0.041 0.000 1.146 80 L HN 0.298 8.528 8.230 0.000 0.000 0.484 81 S N 1.055 116.747 115.700 -0.014 0.000 2.390 81 S HA -0.347 4.122 4.470 -0.002 0.000 0.234 81 S C 2.229 176.843 174.600 0.023 0.000 1.063 81 S CA 2.102 60.302 58.200 0.000 0.000 1.108 81 S CB -0.049 63.149 63.200 -0.003 0.000 0.975 81 S HN 0.582 8.892 8.310 0.000 0.000 0.442 82 A N 0.439 123.276 122.820 0.027 0.000 1.908 82 A HA -0.084 4.235 4.320 -0.002 0.000 0.218 82 A C 2.088 179.717 177.584 0.074 0.000 1.181 82 A CA 1.636 53.700 52.037 0.046 0.000 0.627 82 A CB -0.702 18.322 19.000 0.039 0.000 0.818 82 A HN 0.471 8.621 8.150 0.000 0.000 0.445 83 L N -0.638 120.639 121.223 0.089 0.000 2.156 83 L HA -0.006 4.333 4.340 -0.002 0.000 0.208 83 L C 2.650 179.651 176.870 0.219 0.000 1.095 83 L CA 2.044 56.989 54.840 0.174 0.000 0.770 83 L CB -0.628 41.518 42.059 0.144 0.000 0.914 83 L HN 0.363 8.593 8.230 0.000 0.000 0.439 84 S N -1.003 114.754 115.700 0.094 0.000 2.383 84 S HA -0.166 4.303 4.470 -0.002 0.000 0.227 84 S C 1.673 176.288 174.600 0.024 0.000 1.026 84 S CA 1.331 59.563 58.200 0.052 0.000 0.981 84 S CB -0.202 62.997 63.200 -0.002 0.000 0.818 84 S HN 0.497 8.807 8.310 0.000 0.000 0.472 85 D N 1.000 121.412 120.400 0.019 0.000 2.097 85 D HA -0.071 4.568 4.640 -0.002 0.000 0.197 85 D C 1.975 178.248 176.300 -0.046 0.000 0.984 85 D CA 0.899 54.890 54.000 -0.014 0.000 0.826 85 D CB -0.479 40.390 40.800 0.115 0.000 0.973 85 D HN 0.352 8.722 8.370 0.000 0.000 0.460 86 L N 0.507 121.748 121.223 0.031 0.000 2.012 86 L HA -0.215 4.123 4.340 -0.002 0.000 0.210 86 L C 2.170 178.974 176.870 -0.109 0.000 1.073 86 L CA 1.901 56.729 54.840 -0.019 0.000 0.748 86 L CB -0.399 41.655 42.059 -0.010 0.000 0.891 86 L HN 0.032 8.262 8.230 0.000 0.000 0.431 87 H N -0.719 118.345 119.070 -0.009 0.000 2.357 87 H HA 0.023 4.578 4.556 -0.001 0.000 0.301 87 H C 2.175 177.364 175.328 -0.231 0.000 1.082 87 H CA 1.433 57.503 56.048 0.037 0.000 1.342 87 H CB -0.370 29.555 29.762 0.272 0.000 1.389 87 H HN 0.521 8.801 8.280 0.000 0.000 0.511 88 A N 0.088 122.718 122.820 -0.317 0.000 1.898 88 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 88 A C 1.567 178.744 177.584 -0.678 0.000 1.181 88 A CA 1.863 53.394 52.037 -0.843 0.000 0.620 88 A CB -0.481 18.077 19.000 -0.736 0.000 0.819 88 A HN 0.584 8.734 8.150 0.000 0.000 0.442 89 H N -2.275 116.681 119.070 -0.191 0.000 2.557 89 H HA 0.192 4.747 4.556 -0.002 0.000 0.281 89 H C 2.006 177.264 175.328 -0.118 0.000 0.990 89 H CA 0.995 56.961 56.048 -0.136 0.000 1.278 89 H CB 0.442 30.156 29.762 -0.080 0.000 1.451 89 H HN 0.439 8.719 8.280 0.000 0.000 0.516 90 K N 0.949 121.330 120.400 -0.031 0.000 2.274 90 K HA 0.082 4.401 4.320 -0.002 0.000 0.219 90 K C 1.733 178.280 176.600 -0.087 0.000 1.058 90 K CA 0.203 56.460 56.287 -0.050 0.000 0.920 90 K CB 0.184 32.656 32.500 -0.047 0.000 1.124 90 K HN 0.084 8.334 8.250 0.000 0.000 0.464 91 L N 1.013 122.157 121.223 -0.131 0.000 2.017 91 L HA -0.026 4.313 4.340 -0.002 0.000 0.208 91 L C 0.738 177.585 176.870 -0.037 0.000 1.073 91 L CA 1.080 55.847 54.840 -0.122 0.000 0.745 91 L CB -0.502 41.414 42.059 -0.238 0.000 0.894 91 L HN 0.313 8.543 8.230 0.000 0.000 0.432 92 R N -0.473 119.984 120.500 -0.072 0.000 3.333 92 R HA -0.139 4.200 4.340 -0.002 0.000 0.256 92 R C -0.597 175.805 176.300 0.170 0.000 1.010 92 R CA -0.157 55.901 56.100 -0.069 0.000 0.680 92 R CB -1.950 28.306 30.300 -0.073 0.000 1.102 92 R HN 0.098 8.368 8.270 0.000 0.000 0.440 93 V N 1.135 121.179 119.914 0.216 0.000 2.585 93 V HA -0.042 4.077 4.120 -0.002 0.000 0.296 93 V C 1.258 177.541 176.094 0.316 0.000 1.035 93 V CA 0.097 62.397 62.300 -0.001 0.000 1.084 93 V CB 0.980 32.652 31.823 -0.252 0.000 0.953 93 V HN 0.236 8.426 8.190 0.000 0.000 0.483 94 D N 6.505 127.042 120.400 0.229 0.000 2.458 94 D HA 0.036 4.675 4.640 -0.002 0.000 0.243 94 D C -1.525 174.898 176.300 0.206 0.000 1.146 94 D CA -1.197 52.959 54.000 0.260 0.000 0.877 94 D CB 1.845 42.788 40.800 0.238 0.000 1.176 94 D HN 0.272 8.642 8.370 0.000 0.000 0.461 95 P HA -0.188 4.232 4.420 0.000 0.000 0.217 95 P C 1.526 178.905 177.300 0.131 0.000 1.148 95 P CA 1.029 64.140 63.100 0.018 0.000 0.834 95 P CB 0.026 31.599 31.700 -0.213 0.000 0.783 96 V N -2.574 117.385 119.914 0.074 0.000 2.720 96 V HA -0.237 3.882 4.120 -0.002 0.000 0.256 96 V C 1.472 177.575 176.094 0.014 0.000 1.082 96 V CA 2.100 64.421 62.300 0.035 0.000 1.101 96 V CB -1.919 29.916 31.823 0.019 0.000 0.693 96 V HN 0.034 8.224 8.190 0.000 0.000 0.479 97 N N 0.321 119.027 118.700 0.010 0.000 2.459 97 N HA 0.076 4.815 4.740 -0.002 0.000 0.181 97 N C 1.328 176.707 175.510 -0.218 0.000 1.046 97 N CA 1.355 54.326 53.050 -0.132 0.000 0.904 97 N CB -0.467 37.890 38.487 -0.216 0.000 0.964 97 N HN 0.589 8.969 8.380 0.000 0.000 0.444 98 F N 1.321 121.190 119.950 -0.135 0.000 2.186 98 F HA -0.104 4.422 4.527 -0.001 0.000 0.299 98 F C 2.263 177.993 175.800 -0.117 0.000 1.090 98 F CA 0.855 58.774 58.000 -0.135 0.000 1.307 98 F CB -0.134 38.763 39.000 -0.172 0.000 1.019 98 F HN 0.052 8.352 8.300 0.000 0.000 0.489 99 K N 1.039 121.463 120.400 0.039 0.000 2.097 99 K HA -0.133 4.186 4.320 -0.002 0.000 0.206 99 K C 1.625 178.171 176.600 -0.090 0.000 1.049 99 K CA 1.669 57.942 56.287 -0.023 0.000 0.933 99 K CB -0.794 31.680 32.500 -0.043 0.000 0.717 99 K HN 0.297 8.547 8.250 0.000 0.000 0.442 100 L N 0.148 121.243 121.223 -0.213 0.000 2.056 100 L HA -0.075 4.264 4.340 -0.002 0.000 0.207 100 L C 2.495 179.285 176.870 -0.134 0.000 1.078 100 L CA 0.673 55.269 54.840 -0.406 0.000 0.749 100 L CB -0.595 41.113 42.059 -0.586 0.000 0.901 100 L HN 0.218 8.448 8.230 0.000 0.000 0.433 101 L N -0.584 120.577 121.223 -0.103 0.000 2.056 101 L HA -0.111 4.228 4.340 -0.002 0.000 0.207 101 L C 2.611 179.484 176.870 0.005 0.000 1.078 101 L CA 1.614 56.419 54.840 -0.058 0.000 0.749 101 L CB -0.514 41.478 42.059 -0.112 0.000 0.901 101 L HN 0.048 8.278 8.230 0.000 0.000 0.433 102 S N -0.932 114.781 115.700 0.022 0.000 2.368 102 S HA -0.346 4.123 4.470 -0.002 0.000 0.226 102 S C 1.971 176.632 174.600 0.102 0.000 1.044 102 S CA 1.777 60.017 58.200 0.066 0.000 1.062 102 S CB -0.697 62.543 63.200 0.067 0.000 0.931 102 S HN 0.792 9.102 8.310 0.000 0.000 0.440 103 H N 0.419 119.509 119.070 0.033 0.000 2.319 103 H HA -0.109 4.446 4.556 -0.002 0.000 0.297 103 H C 2.164 177.545 175.328 0.088 0.000 1.097 103 H CA 1.967 58.060 56.048 0.074 0.000 1.285 103 H CB -0.780 29.027 29.762 0.076 0.000 1.368 103 H HN 0.402 8.682 8.280 0.000 0.000 0.495 104 C N -0.018 119.269 119.300 -0.021 0.000 2.432 104 C HA -0.046 4.413 4.460 -0.002 0.000 0.280 104 C C 2.746 177.680 174.990 -0.094 0.000 1.353 104 C CA 0.420 59.390 59.018 -0.079 0.000 1.766 104 C CB -1.119 26.646 27.740 0.041 0.000 1.924 104 C HN 0.535 8.765 8.230 0.000 0.000 0.509 105 L N 0.372 121.576 121.223 -0.031 0.000 2.056 105 L HA -0.020 4.319 4.340 -0.002 0.000 0.207 105 L C 2.360 179.219 176.870 -0.018 0.000 1.078 105 L CA 1.638 56.492 54.840 0.024 0.000 0.749 105 L CB -1.159 40.960 42.059 0.100 0.000 0.901 105 L HN 0.312 8.542 8.230 0.000 0.000 0.433 106 L N -1.794 119.408 121.223 -0.036 0.000 2.046 106 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 106 L C 2.432 179.093 176.870 -0.349 0.000 1.077 106 L CA 0.808 55.595 54.840 -0.088 0.000 0.747 106 L CB -0.490 41.592 42.059 0.037 0.000 0.896 106 L HN 0.084 8.314 8.230 0.000 0.000 0.432 107 V N -0.587 119.120 119.914 -0.345 0.000 2.358 107 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 107 V C 2.543 178.433 176.094 -0.340 0.000 1.047 107 V CA 2.290 64.370 62.300 -0.368 0.000 1.035 107 V CB -0.665 30.956 31.823 -0.337 0.000 0.658 107 V HN 0.482 8.672 8.190 0.000 0.000 0.452 108 T N 0.545 114.950 114.554 -0.248 0.000 2.708 108 T HA -0.146 4.203 4.350 -0.002 0.000 0.266 108 T C 1.894 176.434 174.700 -0.267 0.000 1.037 108 T CA 1.616 63.599 62.100 -0.195 0.000 1.146 108 T CB -0.312 68.489 68.868 -0.112 0.000 0.865 108 T HN 0.286 8.526 8.240 0.000 0.000 0.435 109 L N 0.774 121.817 121.223 -0.301 0.000 2.017 109 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 109 L C 3.118 179.688 176.870 -0.500 0.000 1.073 109 L CA 1.280 55.935 54.840 -0.308 0.000 0.745 109 L CB -0.798 41.192 42.059 -0.116 0.000 0.894 109 L HN 0.248 8.478 8.230 0.000 0.000 0.432 110 A N 0.233 122.498 122.820 -0.925 0.000 1.892 110 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 110 A C 2.469 179.750 177.584 -0.505 0.000 1.188 110 A CA 2.011 53.395 52.037 -1.089 0.000 0.631 110 A CB -0.796 17.474 19.000 -1.216 0.000 0.822 110 A HN 0.428 8.578 8.150 0.000 0.000 0.447 111 A N -2.270 120.284 122.820 -0.443 0.000 2.121 111 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 111 A C 1.901 179.161 177.584 -0.539 0.000 1.154 111 A CA 1.453 53.234 52.037 -0.427 0.000 0.679 111 A CB -0.589 18.147 19.000 -0.441 0.000 0.795 111 A HN 0.713 8.863 8.150 0.000 0.000 0.458 112 H N -1.782 117.055 119.070 -0.388 0.000 2.855 112 H HA 0.315 4.870 4.556 -0.002 0.000 0.259 112 H C -0.164 175.033 175.328 -0.218 0.000 0.972 112 H CA 0.298 56.124 56.048 -0.370 0.000 1.213 112 H CB 0.492 29.813 29.762 -0.734 0.000 1.451 112 H HN 0.322 8.602 8.280 0.000 0.000 0.484 113 L N 3.135 124.320 121.223 -0.065 0.000 2.637 113 L HA 0.227 4.566 4.340 -0.002 0.000 0.241 113 L C -1.780 175.119 176.870 0.049 0.000 1.398 113 L CA -1.357 53.490 54.840 0.012 0.000 0.895 113 L CB 1.403 43.498 42.059 0.061 0.000 1.183 113 L HN -0.068 8.162 8.230 0.000 0.000 0.497 114 P HA -0.202 4.218 4.420 0.000 0.000 0.216 114 P C 1.466 178.809 177.300 0.072 0.000 1.153 114 P CA 1.530 64.652 63.100 0.036 0.000 0.848 114 P CB 0.538 32.232 31.700 -0.009 0.000 0.787 115 A N 0.739 123.589 122.820 0.049 0.000 1.930 115 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 115 A C 2.093 179.713 177.584 0.061 0.000 1.175 115 A CA 1.451 53.516 52.037 0.046 0.000 0.627 115 A CB -0.788 18.229 19.000 0.029 0.000 0.815 115 A HN 0.182 8.332 8.150 0.000 0.000 0.443 116 E N -0.984 119.266 120.200 0.083 0.000 2.250 116 E HA -0.015 4.334 4.350 -0.002 0.000 0.192 116 E C 0.398 177.068 176.600 0.117 0.000 0.986 116 E CA 0.052 56.505 56.400 0.088 0.000 0.849 116 E CB -0.553 29.202 29.700 0.091 0.000 0.797 116 E HN 0.529 8.889 8.360 0.000 0.000 0.482 117 F N 4.328 124.282 119.950 0.006 0.000 2.625 117 F HA 0.023 4.550 4.527 -0.001 0.000 0.373 117 F C 0.569 176.390 175.800 0.034 0.000 1.158 117 F CA -0.234 57.771 58.000 0.009 0.000 1.354 117 F CB -0.594 38.385 39.000 -0.034 0.000 1.692 117 F HN -0.205 8.095 8.300 0.000 0.000 0.634 118 T N -0.019 114.455 114.554 -0.134 0.000 2.828 118 T HA 0.238 4.587 4.350 -0.002 0.000 0.290 118 T C -1.492 173.088 174.700 -0.200 0.000 1.019 118 T CA -1.594 60.442 62.100 -0.107 0.000 1.031 118 T CB 1.312 70.147 68.868 -0.054 0.000 1.001 118 T HN 0.058 8.298 8.240 0.000 0.000 0.531 119 P HA -0.080 4.340 4.420 0.000 0.000 0.215 119 P C 1.701 178.925 177.300 -0.127 0.000 1.157 119 P CA 1.725 64.762 63.100 -0.104 0.000 0.874 119 P CB -0.327 31.337 31.700 -0.061 0.000 0.790 120 A N -0.804 121.959 122.820 -0.095 0.000 1.902 120 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 120 A C 2.356 179.892 177.584 -0.079 0.000 1.181 120 A CA 1.886 53.878 52.037 -0.074 0.000 0.623 120 A CB -1.676 17.295 19.000 -0.049 0.000 0.818 120 A HN 0.040 8.190 8.150 0.000 0.000 0.443 121 V N -0.515 119.334 119.914 -0.108 0.000 2.358 121 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 121 V C 2.413 178.425 176.094 -0.137 0.000 1.047 121 V CA 2.209 64.447 62.300 -0.104 0.000 1.035 121 V CB -1.022 30.747 31.823 -0.091 0.000 0.658 121 V HN 0.863 9.053 8.190 0.000 0.000 0.452 122 H N 0.309 119.087 119.070 -0.487 0.000 2.319 122 H HA -0.205 4.350 4.556 -0.001 0.000 0.299 122 H C 2.257 177.498 175.328 -0.144 0.000 1.092 122 H CA 1.555 57.270 56.048 -0.556 0.000 1.302 122 H CB 0.069 29.386 29.762 -0.742 0.000 1.373 122 H HN 0.410 8.690 8.280 0.000 0.000 0.497 123 A N 0.166 122.954 122.820 -0.054 0.000 1.908 123 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 123 A C 2.610 180.213 177.584 0.032 0.000 1.181 123 A CA 1.855 53.860 52.037 -0.053 0.000 0.627 123 A CB -0.817 18.130 19.000 -0.089 0.000 0.818 123 A HN 0.509 8.659 8.150 0.000 0.000 0.445 124 S N -0.257 115.462 115.700 0.032 0.000 2.356 124 S HA -0.063 4.406 4.470 -0.002 0.000 0.223 124 S C 1.834 176.516 174.600 0.137 0.000 1.032 124 S CA 1.367 59.603 58.200 0.060 0.000 1.005 124 S CB -0.427 62.787 63.200 0.024 0.000 0.867 124 S HN 0.502 8.812 8.310 0.000 0.000 0.449 125 L N 0.982 122.306 121.223 0.169 0.000 2.083 125 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 125 L C 2.341 179.399 176.870 0.312 0.000 1.083 125 L CA 1.362 56.370 54.840 0.279 0.000 0.752 125 L CB -0.505 41.739 42.059 0.308 0.000 0.899 125 L HN 0.282 8.512 8.230 0.000 0.000 0.433 126 D N 0.125 120.680 120.400 0.258 0.000 2.097 126 D HA -0.172 4.467 4.640 -0.002 0.000 0.197 126 D C 2.164 178.553 176.300 0.148 0.000 0.984 126 D CA 1.280 55.409 54.000 0.216 0.000 0.826 126 D CB 0.190 41.124 40.800 0.224 0.000 0.973 126 D HN 0.074 8.444 8.370 0.000 0.000 0.460 127 K N -0.675 119.802 120.400 0.129 0.000 2.063 127 K HA -0.152 4.167 4.320 -0.002 0.000 0.208 127 K C 2.079 178.752 176.600 0.121 0.000 1.048 127 K CA 1.089 57.433 56.287 0.095 0.000 0.928 127 K CB -0.386 32.160 32.500 0.076 0.000 0.713 127 K HN 0.189 8.439 8.250 0.000 0.000 0.442 128 F N 1.958 121.920 119.950 0.020 0.000 2.069 128 F HA -0.201 4.324 4.527 -0.003 0.000 0.298 128 F C 1.760 177.557 175.800 -0.006 0.000 1.113 128 F CA 1.470 59.471 58.000 0.001 0.000 1.214 128 F CB -0.394 38.609 39.000 0.005 0.000 0.978 128 F HN -0.122 8.178 8.300 0.000 0.000 0.474 129 L N 0.112 121.279 121.223 -0.092 0.000 2.083 129 L HA -0.196 4.143 4.340 -0.002 0.000 0.209 129 L C 2.805 179.574 176.870 -0.169 0.000 1.083 129 L CA 1.132 55.849 54.840 -0.205 0.000 0.752 129 L CB -1.297 40.767 42.059 0.009 0.000 0.899 129 L HN 0.298 8.528 8.230 0.000 0.000 0.433 130 A N -0.492 122.279 122.820 -0.081 0.000 1.902 130 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 130 A C 2.519 180.021 177.584 -0.136 0.000 1.181 130 A CA 2.158 54.148 52.037 -0.079 0.000 0.623 130 A CB -0.576 18.404 19.000 -0.032 0.000 0.818 130 A HN 0.393 8.543 8.150 0.000 0.000 0.443 131 S N -0.467 115.140 115.700 -0.155 0.000 2.368 131 S HA -0.101 4.368 4.470 -0.002 0.000 0.224 131 S C 1.888 176.344 174.600 -0.242 0.000 1.029 131 S CA 1.289 59.390 58.200 -0.165 0.000 0.988 131 S CB -0.464 62.667 63.200 -0.116 0.000 0.838 131 S HN 0.335 8.645 8.310 0.000 0.000 0.462 132 V N 1.860 121.554 119.914 -0.367 0.000 2.295 132 V HA -0.177 3.942 4.120 -0.002 0.000 0.246 132 V C 2.478 178.403 176.094 -0.281 0.000 1.049 132 V CA 1.942 64.021 62.300 -0.370 0.000 1.024 132 V CB -0.983 30.529 31.823 -0.518 0.000 0.648 132 V HN 0.426 8.616 8.190 0.000 0.000 0.447 133 S N -0.356 115.191 115.700 -0.254 0.000 2.370 133 S HA -0.229 4.239 4.470 -0.002 0.000 0.226 133 S C 2.078 176.406 174.600 -0.453 0.000 1.033 133 S CA 2.067 60.081 58.200 -0.308 0.000 1.011 133 S CB -0.460 62.648 63.200 -0.152 0.000 0.852 133 S HN 0.700 9.010 8.310 0.000 0.000 0.457 134 T N 1.871 116.237 114.554 -0.313 0.000 2.746 134 T HA -0.050 4.299 4.350 -0.002 0.000 0.267 134 T C 1.928 176.468 174.700 -0.266 0.000 1.039 134 T CA 1.184 63.118 62.100 -0.276 0.000 1.142 134 T CB -0.380 68.379 68.868 -0.181 0.000 0.866 134 T HN 0.182 8.422 8.240 0.000 0.000 0.444 135 V N 1.579 121.353 119.914 -0.232 0.000 2.295 135 V HA -0.090 4.029 4.120 -0.002 0.000 0.246 135 V C 2.456 178.426 176.094 -0.206 0.000 1.049 135 V CA 1.443 63.634 62.300 -0.181 0.000 1.024 135 V CB -0.628 31.108 31.823 -0.144 0.000 0.648 135 V HN 0.455 8.645 8.190 0.000 0.000 0.447 136 L N -0.472 120.575 121.223 -0.293 0.000 2.353 136 L HA -0.133 4.205 4.340 -0.002 0.000 0.220 136 L C 2.167 178.823 176.870 -0.357 0.000 1.133 136 L CA 1.476 56.125 54.840 -0.319 0.000 0.798 136 L CB -0.559 41.265 42.059 -0.390 0.000 0.922 136 L HN 0.339 8.569 8.230 0.000 0.000 0.445 137 T N -1.840 112.399 114.554 -0.526 0.000 3.054 137 T HA 0.007 4.355 4.350 -0.002 0.000 0.255 137 T C 1.855 176.384 174.700 -0.286 0.000 1.035 137 T CA 0.708 62.405 62.100 -0.672 0.000 0.941 137 T CB 0.226 68.535 68.868 -0.932 0.000 1.026 137 T HN 0.452 8.692 8.240 0.000 0.000 0.533 138 S N 1.502 117.107 115.700 -0.158 0.000 2.419 138 S HA -0.002 4.467 4.470 -0.002 0.000 0.233 138 S C 1.528 176.128 174.600 -0.000 0.000 1.016 138 S CA 0.798 58.948 58.200 -0.083 0.000 0.974 138 S CB -0.245 62.906 63.200 -0.082 0.000 0.786 138 S HN 0.385 8.695 8.310 0.000 0.000 0.492 139 K N -0.401 120.030 120.400 0.052 0.000 2.399 139 K HA 0.313 4.632 4.320 -0.002 0.000 0.204 139 K C 0.549 177.193 176.600 0.073 0.000 1.023 139 K CA -0.231 56.084 56.287 0.047 0.000 1.127 139 K CB -0.022 32.466 32.500 -0.020 0.000 0.856 139 K HN 0.414 8.664 8.250 0.000 0.000 0.514 140 Y N 1.795 122.039 120.300 -0.094 0.000 2.224 140 Y HA -0.214 4.335 4.550 -0.002 0.000 0.289 140 Y C 1.129 177.021 175.900 -0.013 0.000 1.146 140 Y CA 0.785 58.846 58.100 -0.065 0.000 1.182 140 Y CB 0.326 38.746 38.460 -0.067 0.000 0.983 140 Y HN 0.117 8.397 8.280 0.000 0.000 0.524 141 R N 0.000 120.583 120.500 0.138 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.151 56.100 0.085 0.000 0.921 141 R CB 0.000 30.346 30.300 0.076 0.000 0.687 141 R HN 0.000 8.270 8.270 0.000 0.000 0.535