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 3nmm_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGWGK 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 0.001 0.000 0.244 1 V C 0.000 176.103 176.094 0.014 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 L N 2.400 123.639 121.223 0.027 0.000 2.278 2 L HA 0.201 4.710 4.340 0.041 -0.144 0.287 2 L C 0.285 177.170 176.870 0.025 0.000 1.072 2 L CA -0.904 53.960 54.840 0.040 0.000 0.819 2 L CB -0.295 41.808 42.059 0.073 0.000 1.176 2 L HN 0.246 8.493 8.230 0.027 0.000 0.435 3 S N 3.812 119.523 115.700 0.018 0.000 2.608 3 S HA 0.246 4.720 4.470 0.008 0.000 0.261 3 S C -0.203 174.401 174.600 0.007 0.000 1.314 3 S CA -1.777 56.429 58.200 0.009 0.000 0.992 3 S CB 0.614 63.817 63.200 0.004 0.000 0.935 3 S HN -0.151 8.444 8.310 0.018 -0.274 0.564 4 P HA -0.188 4.232 4.420 -0.001 0.000 0.218 4 P C 0.613 177.910 177.300 -0.004 0.000 1.149 4 P CA 2.486 65.585 63.100 -0.001 0.000 0.817 4 P CB -0.333 31.365 31.700 -0.002 0.000 0.785 5 A N -2.307 120.511 122.820 -0.004 0.000 1.898 5 A HA -0.243 4.073 4.320 -0.007 0.000 0.216 5 A C 2.084 179.664 177.584 -0.007 0.000 1.181 5 A CA 2.848 54.882 52.037 -0.006 0.000 0.620 5 A CB -0.818 18.179 19.000 -0.006 0.000 0.819 5 A HN -0.151 7.992 8.150 -0.003 0.006 0.442 6 D N -0.919 119.481 120.400 -0.001 0.000 2.104 6 D HA -0.282 4.360 4.640 0.003 0.000 0.194 6 D C 2.657 178.947 176.300 -0.016 0.000 0.994 6 D CA 3.218 57.219 54.000 0.003 0.000 0.830 6 D CB -0.482 40.333 40.800 0.025 0.000 0.959 6 D HN -0.410 7.961 8.370 0.002 0.000 0.452 7 K N -0.603 119.786 120.400 -0.017 0.000 2.057 7 K HA -0.310 3.968 4.320 -0.070 0.000 0.207 7 K C 2.619 179.187 176.600 -0.053 0.000 1.049 7 K CA 3.356 59.617 56.287 -0.043 0.000 0.931 7 K CB -0.053 32.434 32.500 -0.022 0.000 0.714 7 K HN -0.295 7.952 8.250 -0.006 0.000 0.440 8 T N 2.320 116.857 114.554 -0.029 0.000 2.708 8 T HA -0.446 3.891 4.350 -0.022 0.000 0.266 8 T C 2.084 176.772 174.700 -0.020 0.000 1.037 8 T CA 4.802 66.889 62.100 -0.021 0.000 1.146 8 T CB -0.272 68.589 68.868 -0.011 0.000 0.865 8 T HN -0.157 8.071 8.240 -0.021 0.000 0.435 9 N N 1.487 120.175 118.700 -0.019 0.000 2.084 9 N HA -0.256 4.485 4.740 0.002 0.000 0.190 9 N C 2.265 177.767 175.510 -0.014 0.000 1.030 9 N CA 3.093 56.137 53.050 -0.009 0.000 0.849 9 N CB -0.446 38.036 38.487 -0.008 0.000 1.012 9 N HN -0.380 7.988 8.380 -0.020 0.000 0.423 10 V N 1.246 121.117 119.914 -0.071 0.000 2.295 10 V HA -0.613 3.444 4.120 -0.105 0.000 0.246 10 V C 1.603 177.639 176.094 -0.096 0.000 1.049 10 V CA 4.811 67.013 62.300 -0.164 0.000 1.024 10 V CB -0.175 31.370 31.823 -0.463 0.000 0.648 10 V HN 0.142 8.282 8.190 -0.082 0.000 0.447 11 K N -0.901 119.451 120.400 -0.081 0.000 2.057 11 K HA -0.382 3.942 4.320 0.006 0.000 0.207 11 K C 2.319 178.950 176.600 0.051 0.000 1.049 11 K CA 3.584 59.865 56.287 -0.009 0.000 0.931 11 K CB -0.325 32.160 32.500 -0.024 0.000 0.714 11 K HN -0.324 7.868 8.250 -0.096 0.000 0.440 12 A N -1.559 121.283 122.820 0.036 0.000 1.898 12 A HA -0.171 4.175 4.320 0.044 0.000 0.216 12 A C 1.891 179.524 177.584 0.083 0.000 1.181 12 A CA 2.875 54.942 52.037 0.049 0.000 0.620 12 A CB -0.867 18.154 19.000 0.035 0.000 0.819 12 A HN -0.295 7.866 8.150 0.017 0.000 0.442 13 A N -0.899 121.989 122.820 0.112 0.000 1.872 13 A HA -0.201 4.204 4.320 0.141 0.000 0.214 13 A C 1.404 179.115 177.584 0.211 0.000 1.187 13 A CA 2.623 54.759 52.037 0.165 0.000 0.614 13 A CB -0.325 18.797 19.000 0.204 0.000 0.826 13 A HN -0.335 7.873 8.150 0.096 0.000 0.442 14 W N -1.086 120.215 121.300 0.002 0.000 2.402 14 W HA -0.278 4.410 4.660 0.047 0.000 0.286 14 W C 1.783 178.307 176.519 0.010 0.000 1.221 14 W CA 2.277 59.627 57.345 0.008 0.000 1.257 14 W CB 0.758 30.189 29.460 -0.047 0.000 1.120 14 W HN 0.336 8.714 8.180 0.330 0.000 0.551 15 G N -1.748 107.118 108.800 0.109 0.000 2.422 15 G HA2 -0.475 3.488 3.960 0.005 0.000 0.218 15 G HA3 -0.475 3.508 3.960 0.039 0.000 0.218 15 G C 0.251 175.133 174.900 -0.031 0.000 1.146 15 G CA 1.631 46.744 45.100 0.021 0.000 0.769 15 G HN -0.087 8.281 8.290 0.151 0.012 0.547 16 K N 0.565 120.964 120.400 -0.001 0.000 2.057 16 K HA -0.238 4.086 4.320 0.007 0.000 0.206 16 K C 2.799 179.383 176.600 -0.027 0.000 1.050 16 K CA 1.737 58.028 56.287 0.006 0.000 0.935 16 K CB -0.330 32.199 32.500 0.048 0.000 0.715 16 K HN -0.726 7.543 8.250 0.032 0.000 0.439 17 V N -1.615 118.238 119.914 -0.101 0.000 2.250 17 V HA -0.579 3.503 4.120 -0.062 0.000 0.250 17 V C 0.796 176.705 176.094 -0.309 0.000 1.060 17 V CA 3.023 65.181 62.300 -0.235 0.000 1.030 17 V CB 0.197 31.672 31.823 -0.581 0.000 0.643 17 V HN -0.522 7.613 8.190 -0.091 0.000 0.445 18 G N -2.724 105.863 108.800 -0.355 0.000 2.611 18 G HA2 -0.467 3.352 3.960 -0.236 0.000 0.301 18 G HA3 -0.467 3.374 3.960 -0.199 0.000 0.301 18 G C 0.111 174.804 174.900 -0.345 0.000 1.233 18 G CA 1.301 46.236 45.100 -0.275 0.000 0.993 18 G HN -0.451 7.602 8.290 -0.394 0.000 0.553 19 A N 3.976 126.594 122.820 -0.337 0.000 2.216 19 A HA -0.063 4.083 4.320 -0.289 0.000 0.214 19 A C 0.962 178.238 177.584 -0.513 0.000 1.160 19 A CA 1.727 53.537 52.037 -0.378 0.000 0.725 19 A CB -0.575 18.212 19.000 -0.354 0.000 0.784 19 A HN 0.401 8.366 8.150 -0.308 0.000 0.472 20 H N -2.951 115.824 119.070 -0.490 0.000 2.539 20 H HA 0.090 4.472 4.556 -0.560 -0.162 0.267 20 H C 0.711 175.467 175.328 -0.953 0.000 0.982 20 H CA 0.675 56.264 56.048 -0.764 0.000 1.146 20 H CB -0.401 28.688 29.762 -1.122 0.000 1.382 20 H HN -0.521 7.403 8.280 -0.505 0.053 0.577 21 A N -0.424 122.036 122.820 -0.601 0.000 1.883 21 A HA -0.282 3.640 4.320 -0.663 0.000 0.217 21 A C 1.639 179.101 177.584 -0.203 0.000 1.186 21 A CA 3.570 55.302 52.037 -0.508 0.000 0.624 21 A CB -0.725 18.020 19.000 -0.426 0.000 0.822 21 A HN -0.543 7.229 8.150 -0.519 0.067 0.444 22 G N -2.925 105.788 108.800 -0.146 0.000 2.418 22 G HA2 -0.386 3.586 3.960 0.020 0.000 0.217 22 G HA3 -0.386 3.551 3.960 -0.040 0.000 0.217 22 G C 1.219 176.117 174.900 -0.002 0.000 1.158 22 G CA 2.092 47.171 45.100 -0.034 0.000 0.771 22 G HN 0.497 8.678 8.290 -0.182 0.000 0.545 23 E N 2.614 122.771 120.200 -0.071 0.000 2.077 23 E HA -0.360 4.020 4.350 0.050 0.000 0.193 23 E C 2.342 179.043 176.600 0.169 0.000 0.989 23 E CA 3.236 59.649 56.400 0.022 0.000 0.800 23 E CB -0.335 29.360 29.700 -0.009 0.000 0.746 23 E HN -0.601 7.665 8.360 -0.158 0.000 0.452 24 Y N -1.187 119.079 120.300 -0.057 0.000 2.293 24 Y HA -0.183 4.337 4.550 -0.052 0.000 0.291 24 Y C 2.782 178.728 175.900 0.078 0.000 1.137 24 Y CA 0.675 58.750 58.100 -0.042 0.000 1.202 24 Y CB 0.112 38.500 38.460 -0.120 0.000 0.990 24 Y HN -0.247 7.978 8.280 -0.091 0.000 0.537 25 G N -1.551 107.408 108.800 0.265 0.000 2.418 25 G HA2 -0.475 3.668 3.960 0.305 0.000 0.217 25 G HA3 -0.475 3.783 3.960 0.241 -0.152 0.217 25 G C 0.430 175.515 174.900 0.308 0.000 1.158 25 G CA 1.751 47.018 45.100 0.279 0.000 0.771 25 G HN -0.036 8.379 8.290 0.209 0.000 0.545 26 A N 2.098 125.065 122.820 0.244 0.000 1.902 26 A HA -0.263 4.219 4.320 0.269 0.000 0.217 26 A C 1.450 179.112 177.584 0.131 0.000 1.181 26 A CA 2.667 54.828 52.037 0.207 0.000 0.623 26 A CB -0.642 18.442 19.000 0.141 0.000 0.818 26 A HN -0.415 7.857 8.150 0.204 0.000 0.443 27 E N -0.264 120.022 120.200 0.144 0.000 2.077 27 E HA -0.361 4.051 4.350 0.104 0.000 0.193 27 E C 1.892 178.530 176.600 0.063 0.000 0.989 27 E CA 2.812 59.280 56.400 0.114 0.000 0.800 27 E CB -0.006 29.785 29.700 0.151 0.000 0.746 27 E HN -0.395 8.070 8.360 0.174 0.000 0.452 28 A N 0.029 122.908 122.820 0.097 0.000 1.902 28 A HA -0.225 4.112 4.320 0.030 0.000 0.217 28 A C 2.089 179.645 177.584 -0.046 0.000 1.181 28 A CA 2.976 55.051 52.037 0.063 0.000 0.623 28 A CB -0.508 18.579 19.000 0.146 0.000 0.818 28 A HN -0.028 8.212 8.150 0.150 0.000 0.443 29 L N -1.021 120.141 121.223 -0.101 0.000 2.046 29 L HA -0.372 3.553 4.340 -0.692 0.000 0.208 29 L C 1.230 177.680 176.870 -0.700 0.000 1.077 29 L CA 3.171 57.664 54.840 -0.578 0.000 0.747 29 L CB -0.363 41.257 42.059 -0.732 0.000 0.896 29 L HN -0.519 7.734 8.230 0.039 0.000 0.432 30 E N -0.749 119.282 120.200 -0.281 0.000 2.077 30 E HA -0.488 3.852 4.350 -0.017 0.000 0.193 30 E C 2.293 178.856 176.600 -0.061 0.000 0.989 30 E CA 3.409 59.760 56.400 -0.081 0.000 0.800 30 E CB -0.065 29.676 29.700 0.068 0.000 0.746 30 E HN -0.349 7.919 8.360 -0.154 0.000 0.452 31 R N -2.136 118.323 120.500 -0.068 0.000 2.091 31 R HA -0.338 3.977 4.340 -0.042 0.000 0.238 31 R C 2.521 178.791 176.300 -0.049 0.000 1.136 31 R CA 3.340 59.410 56.100 -0.051 0.000 0.959 31 R CB -0.140 30.133 30.300 -0.045 0.000 0.856 31 R HN -0.077 8.156 8.270 -0.061 0.000 0.437 32 M N 0.669 120.220 119.600 -0.081 0.000 2.132 32 M HA -0.337 4.297 4.480 0.258 0.000 0.263 32 M C 1.920 178.271 176.300 0.084 0.000 1.065 32 M CA 3.803 59.127 55.300 0.041 0.000 1.122 32 M CB 0.223 32.759 32.600 -0.106 0.000 1.365 32 M HN -0.318 7.793 8.290 -0.163 0.081 0.411 33 F N -1.654 118.284 119.950 -0.020 0.000 2.186 33 F HA -0.156 4.367 4.527 -0.006 0.000 0.299 33 F C 2.707 178.489 175.800 -0.030 0.000 1.090 33 F CA 1.908 59.886 58.000 -0.037 0.000 1.307 33 F CB -0.828 38.112 39.000 -0.100 0.000 1.019 33 F HN -0.245 7.883 8.300 -0.285 0.000 0.489 34 L N -2.372 118.933 121.223 0.137 0.000 2.095 34 L HA -0.317 4.049 4.340 0.044 0.000 0.204 34 L C 2.092 178.913 176.870 -0.081 0.000 1.080 34 L CA 2.762 57.617 54.840 0.026 0.000 0.759 34 L CB -0.188 41.870 42.059 -0.002 0.000 0.914 34 L HN -0.424 7.871 8.230 0.109 0.000 0.439 35 S N -1.012 114.564 115.700 -0.206 0.000 2.395 35 S HA -0.107 4.095 4.470 -0.446 0.000 0.225 35 S C 0.116 174.283 174.600 -0.720 0.000 1.027 35 S CA 2.967 60.822 58.200 -0.575 0.000 0.965 35 S CB 1.081 63.693 63.200 -0.980 0.000 0.812 35 S HN -0.483 7.730 8.310 -0.161 0.000 0.482 36 F N -1.121 118.878 119.950 0.080 0.000 2.660 36 F HA 0.486 5.056 4.527 0.071 0.000 0.352 36 F C -2.330 173.536 175.800 0.111 0.000 1.257 36 F CA -3.047 55.004 58.000 0.085 0.000 1.200 36 F CB 0.334 39.384 39.000 0.084 0.000 1.473 36 F HN -0.273 8.024 8.300 -0.004 0.000 0.561 37 P HA -0.103 4.567 4.420 0.153 -0.158 0.219 37 P C 1.456 178.847 177.300 0.152 0.000 1.146 37 P CA 2.083 65.271 63.100 0.147 0.000 0.808 37 P CB 0.020 31.765 31.700 0.075 0.000 0.779 38 T N -5.784 108.871 114.554 0.167 0.000 2.897 38 T HA -0.327 4.073 4.350 0.083 0.000 0.271 38 T C 1.414 176.224 174.700 0.185 0.000 1.084 38 T CA 3.368 65.548 62.100 0.134 0.000 1.123 38 T CB -0.638 68.305 68.868 0.124 0.000 0.865 38 T HN 0.014 8.342 8.240 0.187 0.024 0.496 39 T N -1.910 112.820 114.554 0.293 0.000 3.007 39 T HA -0.154 4.491 4.350 0.491 0.000 0.270 39 T C 1.963 176.962 174.700 0.498 0.000 1.107 39 T CA 2.798 65.156 62.100 0.430 0.000 1.118 39 T CB -0.194 68.911 68.868 0.395 0.000 0.889 39 T HN -0.165 8.229 8.240 0.306 0.029 0.506 40 K N 1.283 121.849 120.400 0.277 0.000 2.360 40 K HA -0.222 4.070 4.320 -0.047 0.000 0.201 40 K C 2.207 178.826 176.600 0.032 0.000 1.046 40 K CA 2.646 58.956 56.287 0.038 0.000 0.945 40 K CB -0.267 32.145 32.500 -0.148 0.000 0.750 40 K HN -0.299 7.942 8.250 0.226 0.144 0.464 41 T N -1.921 112.612 114.554 -0.035 0.000 2.897 41 T HA -0.279 3.973 4.350 -0.162 0.000 0.271 41 T C 1.171 175.655 174.700 -0.361 0.000 1.084 41 T CA 3.022 64.982 62.100 -0.233 0.000 1.123 41 T CB -0.296 68.348 68.868 -0.372 0.000 0.865 41 T HN -0.394 7.807 8.240 0.001 0.040 0.496 42 Y N -1.755 118.535 120.300 -0.017 0.000 2.511 42 Y HA -0.031 4.391 4.550 -0.213 0.000 0.279 42 Y C -0.196 175.381 175.900 -0.539 0.000 1.157 42 Y CA 1.272 59.211 58.100 -0.270 0.000 1.300 42 Y CB 0.722 38.952 38.460 -0.384 0.000 1.052 42 Y HN -0.796 7.490 8.280 0.066 0.034 0.529 43 F N -2.956 116.948 119.950 -0.076 0.000 2.688 43 F HA 0.408 4.763 4.527 -0.288 0.000 0.376 43 F C -1.506 174.185 175.800 -0.181 0.000 1.428 43 F CA -2.303 55.508 58.000 -0.314 0.000 1.156 43 F CB 0.259 38.851 39.000 -0.680 0.000 1.141 43 F HN -0.391 7.822 8.300 0.123 0.161 0.521 44 P HA -0.117 4.324 4.420 0.034 0.000 0.226 44 P C -0.897 176.515 177.300 0.186 0.000 1.153 44 P CA 1.348 64.514 63.100 0.109 0.000 0.777 44 P CB -0.051 31.691 31.700 0.070 0.000 0.794 45 H N -3.517 115.617 119.070 0.107 0.000 2.539 45 H HA 0.063 4.696 4.556 0.128 0.000 0.267 45 H C -0.511 175.033 175.328 0.361 0.000 0.982 45 H CA -1.310 54.852 56.048 0.189 0.000 1.146 45 H CB -0.641 29.232 29.762 0.185 0.000 1.382 45 H HN 0.092 8.780 8.280 0.740 0.037 0.577 46 F N 1.101 120.895 119.950 -0.260 0.000 2.399 46 F HA -0.092 4.488 4.527 -0.159 -0.149 0.334 46 F C -0.852 174.874 175.800 -0.123 0.000 1.097 46 F CA -0.871 57.013 58.000 -0.193 0.000 1.076 46 F CB 1.382 40.265 39.000 -0.195 0.000 1.162 46 F HN -0.679 7.514 8.300 0.076 0.153 0.495 47 D N 2.768 123.185 120.400 0.029 0.000 2.382 47 D HA -0.042 4.595 4.640 -0.005 0.000 0.259 47 D C -0.233 176.067 176.300 0.000 0.000 1.224 47 D CA -0.170 53.825 54.000 -0.007 0.000 0.894 47 D CB 0.388 41.165 40.800 -0.039 0.000 1.127 47 D HN 0.449 9.157 8.370 -0.035 -0.360 0.487 48 L N 3.759 124.961 121.223 -0.036 0.000 2.611 48 L HA 0.097 4.437 4.340 -0.001 0.000 0.229 48 L C -0.132 176.750 176.870 0.020 0.000 1.137 48 L CA -1.127 53.678 54.840 -0.059 0.000 0.901 48 L CB -0.698 41.191 42.059 -0.284 0.000 1.098 48 L HN 0.257 8.454 8.230 -0.054 0.000 0.456 49 S N -0.068 115.642 115.700 0.017 0.000 2.579 49 S HA -0.086 4.419 4.470 0.059 0.000 0.275 49 S C -0.092 174.553 174.600 0.076 0.000 1.345 49 S CA -0.377 57.851 58.200 0.048 0.000 1.031 49 S CB 1.453 64.672 63.200 0.032 0.000 0.892 49 S HN -0.504 8.076 8.310 0.002 -0.269 0.529 50 H N 4.429 123.512 119.070 0.023 0.000 3.034 50 H HA -0.254 4.324 4.556 0.038 0.000 0.324 50 H C 1.538 176.879 175.328 0.021 0.000 1.015 50 H CA 2.081 58.145 56.048 0.027 0.000 1.429 50 H CB 0.175 29.949 29.762 0.019 0.000 1.429 50 H HN 0.224 8.632 8.280 0.213 0.000 0.585 51 G N 5.735 114.208 108.800 -0.545 0.000 2.175 51 G HA2 -0.497 3.227 3.960 -0.393 0.000 0.244 51 G HA3 -0.497 3.296 3.960 -0.279 0.000 0.244 51 G C -0.539 174.270 174.900 -0.150 0.000 0.982 51 G CA -0.285 44.607 45.100 -0.346 0.000 0.641 51 G HN 0.456 8.372 8.290 -0.622 0.000 0.527 52 S N 0.742 116.381 115.700 -0.102 0.000 2.544 52 S HA -0.176 4.251 4.470 -0.072 0.000 0.290 52 S C 0.739 175.289 174.600 -0.084 0.000 1.276 52 S CA -0.896 57.259 58.200 -0.076 0.000 1.075 52 S CB 0.865 64.032 63.200 -0.054 0.000 0.849 52 S HN -0.559 7.644 8.310 -0.093 0.051 0.494 53 A N 7.569 130.335 122.820 -0.090 0.000 2.015 53 A HA -0.231 4.055 4.320 -0.058 0.000 0.219 53 A C 1.999 179.510 177.584 -0.122 0.000 1.163 53 A CA 2.543 54.532 52.037 -0.081 0.000 0.646 53 A CB -0.091 18.869 19.000 -0.068 0.000 0.806 53 A HN 0.863 8.961 8.150 -0.086 0.000 0.448 54 Q N -1.695 117.954 119.800 -0.250 0.000 2.079 54 Q HA -0.296 3.794 4.340 -0.418 0.000 0.200 54 Q C 2.391 178.201 176.000 -0.317 0.000 0.974 54 Q CA 2.890 58.373 55.803 -0.533 0.000 0.840 54 Q CB -0.040 27.989 28.738 -1.182 0.000 0.898 54 Q HN -0.455 7.647 8.270 -0.251 0.018 0.430 55 V N 0.453 120.303 119.914 -0.107 0.000 2.358 55 V HA -0.520 3.764 4.120 0.275 0.000 0.246 55 V C 1.640 177.839 176.094 0.175 0.000 1.047 55 V CA 3.951 66.333 62.300 0.136 0.000 1.035 55 V CB -0.270 31.619 31.823 0.110 0.000 0.658 55 V HN -0.725 7.386 8.190 -0.131 0.000 0.452 56 K N -0.608 119.837 120.400 0.076 0.000 2.057 56 K HA -0.338 4.043 4.320 0.101 0.000 0.207 56 K C 2.727 179.399 176.600 0.121 0.000 1.049 56 K CA 3.823 60.159 56.287 0.082 0.000 0.931 56 K CB -0.450 32.061 32.500 0.018 0.000 0.714 56 K HN -0.072 8.187 8.250 0.016 0.000 0.440 57 G N -2.187 106.679 108.800 0.109 0.000 2.408 57 G HA2 -0.213 3.800 3.960 0.089 0.000 0.217 57 G HA3 -0.213 3.807 3.960 0.100 0.000 0.217 57 G C 0.479 175.518 174.900 0.232 0.000 1.150 57 G CA 1.408 46.583 45.100 0.125 0.000 0.776 57 G HN -0.171 8.158 8.290 0.065 0.000 0.542 58 W N 2.895 124.286 121.300 0.152 0.000 2.381 58 W HA -0.333 4.479 4.660 0.254 0.000 0.301 58 W C 1.474 178.093 176.519 0.166 0.000 1.205 58 W CA 3.500 60.990 57.345 0.242 0.000 1.285 58 W CB 0.304 30.009 29.460 0.409 0.000 1.133 58 W HN -0.246 8.223 8.180 0.482 0.000 0.521 59 G N -2.188 106.893 108.800 0.468 0.000 2.418 59 G HA2 -0.507 3.661 3.960 0.348 0.000 0.217 59 G HA3 -0.507 3.705 3.960 0.299 -0.073 0.217 59 G C 1.048 176.001 174.900 0.090 0.000 1.158 59 G CA 2.103 47.380 45.100 0.295 0.000 0.771 59 G HN 0.037 8.621 8.290 0.490 0.000 0.545 60 K N 1.538 121.985 120.400 0.078 0.000 2.026 60 K HA -0.379 3.959 4.320 0.030 0.000 0.208 60 K C 2.454 179.052 176.600 -0.002 0.000 1.048 60 K CA 3.551 59.858 56.287 0.033 0.000 0.929 60 K CB -0.144 32.375 32.500 0.032 0.000 0.713 60 K HN -0.335 7.981 8.250 0.109 0.000 0.439 61 K N -0.770 119.606 120.400 -0.040 0.000 2.057 61 K HA -0.243 4.059 4.320 -0.029 0.000 0.206 61 K C 2.543 179.054 176.600 -0.148 0.000 1.050 61 K CA 3.284 59.526 56.287 -0.074 0.000 0.935 61 K CB -0.012 32.444 32.500 -0.075 0.000 0.715 61 K HN -0.753 7.482 8.250 -0.025 0.000 0.439 62 V N 0.095 119.815 119.914 -0.324 0.000 2.295 62 V HA -0.544 3.370 4.120 -0.343 0.000 0.246 62 V C 1.543 177.587 176.094 -0.082 0.000 1.049 62 V CA 4.176 66.257 62.300 -0.366 0.000 1.024 62 V CB -0.244 31.112 31.823 -0.779 0.000 0.648 62 V HN -0.127 7.813 8.190 -0.417 0.000 0.447 63 A N -0.632 122.209 122.820 0.034 0.000 1.892 63 A HA -0.458 4.103 4.320 0.402 0.000 0.218 63 A C 1.738 179.466 177.584 0.240 0.000 1.188 63 A CA 3.538 55.721 52.037 0.243 0.000 0.631 63 A CB -0.869 18.249 19.000 0.196 0.000 0.822 63 A HN 0.107 8.256 8.150 -0.000 0.000 0.447 64 D N -1.563 118.906 120.400 0.115 0.000 2.144 64 D HA -0.286 4.440 4.640 0.143 0.000 0.199 64 D C 2.290 178.641 176.300 0.084 0.000 0.984 64 D CA 3.088 57.151 54.000 0.104 0.000 0.834 64 D CB -0.536 40.295 40.800 0.053 0.000 0.955 64 D HN -0.346 8.063 8.370 0.065 0.000 0.465 65 A N -0.166 122.674 122.820 0.033 0.000 1.898 65 A HA -0.292 4.036 4.320 0.014 0.000 0.216 65 A C 1.741 179.324 177.584 -0.001 0.000 1.181 65 A CA 3.189 55.228 52.037 0.004 0.000 0.620 65 A CB -0.378 18.600 19.000 -0.036 0.000 0.819 65 A HN -0.393 7.762 8.150 0.008 0.000 0.442 66 L N -2.650 118.564 121.223 -0.016 0.000 2.093 66 L HA -0.431 3.839 4.340 -0.116 0.000 0.208 66 L C 2.382 179.149 176.870 -0.172 0.000 1.085 66 L CA 3.095 57.850 54.840 -0.142 0.000 0.755 66 L CB -0.308 41.545 42.059 -0.343 0.000 0.904 66 L HN -0.123 8.116 8.230 0.014 0.000 0.435 67 T N 1.440 116.053 114.554 0.097 0.000 2.720 67 T HA -0.523 3.968 4.350 0.235 0.000 0.268 67 T C 1.981 176.757 174.700 0.128 0.000 1.037 67 T CA 5.308 67.553 62.100 0.241 0.000 1.144 67 T CB -0.403 68.701 68.868 0.394 0.000 0.864 67 T HN 0.193 8.569 8.240 0.226 0.000 0.444 68 N N 0.849 119.624 118.700 0.125 0.000 2.188 68 N HA -0.259 4.618 4.740 0.227 0.000 0.184 68 N C 1.661 177.299 175.510 0.214 0.000 1.018 68 N CA 2.925 56.082 53.050 0.177 0.000 0.858 68 N CB -0.057 38.497 38.487 0.111 0.000 0.989 68 N HN -0.485 7.961 8.380 0.111 0.000 0.426 69 A N 0.041 122.930 122.820 0.114 0.000 1.898 69 A HA -0.305 4.099 4.320 0.140 0.000 0.216 69 A C 1.733 179.422 177.584 0.175 0.000 1.181 69 A CA 3.024 55.145 52.037 0.141 0.000 0.620 69 A CB -0.296 18.760 19.000 0.093 0.000 0.819 69 A HN -0.391 7.717 8.150 0.068 0.083 0.442 70 V N -1.793 118.157 119.914 0.060 0.000 2.343 70 V HA -0.533 3.501 4.120 -0.143 0.000 0.247 70 V C 2.256 178.330 176.094 -0.034 0.000 1.051 70 V CA 3.813 66.054 62.300 -0.099 0.000 1.036 70 V CB -0.123 31.532 31.823 -0.279 0.000 0.654 70 V HN -0.227 7.965 8.190 0.003 0.000 0.451 71 A N -2.566 120.253 122.820 -0.001 0.000 2.121 71 A HA -0.186 4.070 4.320 -0.108 0.000 0.218 71 A C 0.318 177.734 177.584 -0.280 0.000 1.154 71 A CA 2.064 54.033 52.037 -0.114 0.000 0.679 71 A CB -0.165 18.774 19.000 -0.102 0.000 0.795 71 A HN -0.493 7.684 8.150 0.045 0.000 0.458 72 H N -3.558 115.525 119.070 0.021 0.000 2.562 72 H HA 0.304 4.870 4.556 0.017 0.000 0.249 72 H C 0.360 175.706 175.328 0.031 0.000 1.195 72 H CA -1.243 54.818 56.048 0.021 0.000 0.938 72 H CB -0.291 29.482 29.762 0.018 0.000 1.891 72 H HN -0.627 7.559 8.280 0.139 0.177 0.595 73 V N 0.667 120.637 119.914 0.093 0.000 2.688 73 V HA -0.379 3.908 4.120 0.155 -0.073 0.256 73 V C -0.032 176.111 176.094 0.082 0.000 1.084 73 V CA 2.414 64.776 62.300 0.105 0.000 1.103 73 V CB 0.193 32.051 31.823 0.059 0.000 0.688 73 V HN -0.925 7.289 8.190 0.040 0.000 0.480 74 D N -2.130 118.307 120.400 0.062 0.000 2.355 74 D HA -0.025 4.639 4.640 0.040 0.000 0.218 74 D C -0.410 175.922 176.300 0.053 0.000 1.004 74 D CA 1.733 55.762 54.000 0.048 0.000 0.880 74 D CB -0.150 40.670 40.800 0.033 0.000 0.911 74 D HN -0.143 8.235 8.370 0.056 0.025 0.528 75 D N -1.414 119.033 120.400 0.079 0.000 2.992 75 D HA 0.293 4.957 4.640 0.041 0.000 0.372 75 D C -0.717 175.614 176.300 0.052 0.000 1.374 75 D CA -0.215 53.824 54.000 0.065 0.000 0.769 75 D CB 0.625 41.478 40.800 0.090 0.000 1.215 75 D HN -0.173 8.090 8.370 0.104 0.169 0.473 76 M N 0.591 120.216 119.600 0.042 0.000 2.175 76 M HA 0.010 4.511 4.480 0.036 0.000 0.264 76 M C -1.378 174.906 176.300 -0.026 0.000 1.063 76 M CA 6.205 61.515 55.300 0.017 0.000 1.119 76 M CB -1.565 31.039 32.600 0.007 0.000 1.377 76 M HN 0.199 8.514 8.290 0.041 0.000 0.415 77 P HA -0.231 4.159 4.420 -0.050 0.000 0.215 77 P C 0.306 177.584 177.300 -0.037 0.000 1.153 77 P CA 2.916 65.993 63.100 -0.038 0.000 0.853 77 P CB -0.344 31.338 31.700 -0.030 0.000 0.788 78 N N -4.434 114.245 118.700 -0.035 0.000 2.216 78 N HA -0.176 4.543 4.740 -0.036 0.000 0.183 78 N C 2.359 177.821 175.510 -0.081 0.000 1.017 78 N CA 2.505 55.528 53.050 -0.046 0.000 0.861 78 N CB -0.099 38.364 38.487 -0.040 0.000 0.986 78 N HN -0.248 8.116 8.380 -0.026 0.000 0.428 79 A N -0.133 122.619 122.820 -0.113 0.000 1.933 79 A HA -0.190 3.980 4.320 -0.249 0.000 0.218 79 A C 1.193 178.718 177.584 -0.099 0.000 1.175 79 A CA 2.487 54.416 52.037 -0.181 0.000 0.628 79 A CB -0.126 18.746 19.000 -0.213 0.000 0.814 79 A HN -0.657 7.440 8.150 -0.089 0.000 0.444 80 L N -4.660 116.523 121.223 -0.066 0.000 2.628 80 L HA 0.208 4.525 4.340 -0.040 0.000 0.229 80 L C 0.880 177.735 176.870 -0.024 0.000 1.137 80 L CA -0.591 54.221 54.840 -0.047 0.000 0.909 80 L CB -0.257 41.762 42.059 -0.066 0.000 1.137 80 L HN -0.396 7.779 8.230 -0.064 0.016 0.470 81 S N 1.511 117.197 115.700 -0.024 0.000 2.370 81 S HA -0.379 4.090 4.470 -0.003 0.000 0.226 81 S C 1.385 175.997 174.600 0.021 0.000 1.033 81 S CA 3.719 61.917 58.200 -0.004 0.000 1.011 81 S CB -0.091 63.103 63.200 -0.008 0.000 0.852 81 S HN -0.496 7.628 8.310 -0.037 0.164 0.457 82 A N 1.897 124.727 122.820 0.018 0.000 1.933 82 A HA -0.181 4.163 4.320 0.039 0.000 0.218 82 A C 2.098 179.724 177.584 0.069 0.000 1.175 82 A CA 2.519 54.578 52.037 0.036 0.000 0.628 82 A CB -0.766 18.248 19.000 0.024 0.000 0.814 82 A HN 0.348 8.500 8.150 0.003 0.000 0.444 83 L N -2.701 118.570 121.223 0.081 0.000 2.156 83 L HA -0.363 4.104 4.340 0.210 0.000 0.208 83 L C 2.441 179.453 176.870 0.236 0.000 1.095 83 L CA 2.475 57.421 54.840 0.177 0.000 0.770 83 L CB -0.364 41.777 42.059 0.136 0.000 0.914 83 L HN -0.660 7.602 8.230 0.053 0.000 0.439 84 S N 1.782 117.545 115.700 0.104 0.000 2.368 84 S HA -0.353 4.321 4.470 0.091 -0.150 0.225 84 S C 1.966 176.620 174.600 0.090 0.000 1.030 84 S CA 3.625 61.875 58.200 0.083 0.000 0.999 84 S CB -0.195 63.018 63.200 0.022 0.000 0.844 84 S HN 0.140 8.486 8.310 0.059 0.000 0.459 85 D N 2.268 122.720 120.400 0.086 0.000 2.097 85 D HA -0.235 4.482 4.640 0.129 0.000 0.195 85 D C 2.175 178.514 176.300 0.065 0.000 0.989 85 D CA 3.216 57.279 54.000 0.104 0.000 0.827 85 D CB -0.277 40.592 40.800 0.114 0.000 0.966 85 D HN -0.334 8.086 8.370 0.082 0.000 0.456 86 L N -0.816 120.453 121.223 0.077 0.000 2.046 86 L HA -0.375 3.963 4.340 -0.003 0.000 0.208 86 L C 1.678 178.501 176.870 -0.079 0.000 1.077 86 L CA 3.315 58.157 54.840 0.002 0.000 0.747 86 L CB -0.049 42.001 42.059 -0.014 0.000 0.896 86 L HN -0.404 7.889 8.230 0.106 0.000 0.432 87 H N -1.521 117.558 119.070 0.015 0.000 2.403 87 H HA -0.234 4.350 4.556 0.047 0.000 0.298 87 H C 2.174 177.331 175.328 -0.284 0.000 1.059 87 H CA 4.184 60.257 56.048 0.043 0.000 1.363 87 H CB -0.165 29.778 29.762 0.301 0.000 1.410 87 H HN -0.132 8.339 8.280 0.319 0.000 0.528 88 A N -0.797 121.808 122.820 -0.358 0.000 1.930 88 A HA -0.217 2.985 4.320 -1.862 0.000 0.217 88 A C 1.174 178.202 177.584 -0.927 0.000 1.175 88 A CA 2.847 54.248 52.037 -1.060 0.000 0.627 88 A CB -0.256 18.165 19.000 -0.966 0.000 0.815 88 A HN -0.381 7.680 8.150 -0.148 0.000 0.443 89 H N -5.851 113.097 119.070 -0.202 0.000 3.046 89 H HA 0.228 4.688 4.556 -0.160 0.000 0.262 89 H C 0.290 175.553 175.328 -0.109 0.000 1.044 89 H CA 0.376 56.339 56.048 -0.141 0.000 1.209 89 H CB 1.693 31.403 29.762 -0.088 0.000 1.507 89 H HN -0.404 7.711 8.280 -0.276 0.000 0.507 90 K N 0.343 120.720 120.400 -0.038 0.000 2.448 90 K HA 0.188 4.494 4.320 -0.023 0.000 0.220 90 K C 1.152 177.707 176.600 -0.075 0.000 1.259 90 K CA 0.734 56.995 56.287 -0.043 0.000 0.810 90 K CB 1.375 33.851 32.500 -0.040 0.000 1.540 90 K HN -0.533 7.664 8.250 -0.087 0.000 0.434 91 L N -1.460 119.692 121.223 -0.119 0.000 2.056 91 L HA -0.236 4.055 4.340 -0.082 0.000 0.207 91 L C 0.835 177.687 176.870 -0.030 0.000 1.078 91 L CA 1.959 56.736 54.840 -0.105 0.000 0.749 91 L CB 0.562 42.489 42.059 -0.219 0.000 0.901 91 L HN -0.263 7.876 8.230 -0.153 0.000 0.433 92 R N -5.615 114.840 120.500 -0.075 0.000 3.422 92 R HA -0.419 3.862 4.340 -0.269 -0.103 0.267 92 R C -1.023 175.370 176.300 0.154 0.000 1.074 92 R CA 0.386 56.447 56.100 -0.066 0.000 0.718 92 R CB -2.916 27.349 30.300 -0.058 0.000 1.157 92 R HN -0.292 7.794 8.270 -0.133 0.103 0.440 93 V N -1.244 118.755 119.914 0.143 0.000 2.529 93 V HA -0.262 3.516 4.120 -0.571 0.000 0.292 93 V C -0.227 176.015 176.094 0.247 0.000 1.028 93 V CA 0.584 62.796 62.300 -0.147 0.000 1.074 93 V CB 0.198 31.826 31.823 -0.326 0.000 0.958 93 V HN -0.315 7.981 8.190 0.176 0.000 0.481 94 D N 8.786 129.316 120.400 0.216 0.000 2.488 94 D HA -0.050 4.778 4.640 0.313 0.000 0.238 94 D C 0.183 176.607 176.300 0.206 0.000 1.138 94 D CA -0.474 53.683 54.000 0.261 0.000 0.873 94 D CB 1.611 42.554 40.800 0.238 0.000 1.183 94 D HN -0.418 8.112 8.370 0.267 0.000 0.458 95 P HA -0.155 4.313 4.420 0.080 0.000 0.219 95 P C 1.034 178.411 177.300 0.129 0.000 1.146 95 P CA 1.986 65.099 63.100 0.023 0.000 0.808 95 P CB 0.221 31.786 31.700 -0.225 0.000 0.779 96 V N -4.743 115.216 119.914 0.075 0.000 2.568 96 V HA -0.527 3.603 4.120 0.017 0.000 0.253 96 V C 1.155 177.263 176.094 0.023 0.000 1.072 96 V CA 3.268 65.590 62.300 0.037 0.000 1.084 96 V CB -0.587 31.250 31.823 0.022 0.000 0.676 96 V HN -0.342 8.162 8.190 0.071 -0.271 0.469 97 N N -0.297 118.420 118.700 0.029 0.000 2.396 97 N HA -0.246 4.444 4.740 -0.084 0.000 0.180 97 N C 1.677 177.099 175.510 -0.146 0.000 1.028 97 N CA 2.977 55.976 53.050 -0.086 0.000 0.893 97 N CB 0.176 38.570 38.487 -0.155 0.000 0.967 97 N HN -0.471 7.918 8.380 0.064 0.029 0.440 98 F N -0.732 119.167 119.950 -0.085 0.000 2.234 98 F HA -0.324 4.174 4.527 -0.048 0.000 0.299 98 F C 1.640 177.400 175.800 -0.068 0.000 1.087 98 F CA 4.009 61.961 58.000 -0.079 0.000 1.340 98 F CB -0.310 38.613 39.000 -0.129 0.000 1.031 98 F HN -0.620 7.835 8.300 0.300 0.025 0.500 99 K N -0.725 119.722 120.400 0.078 0.000 2.148 99 K HA -0.342 4.003 4.320 0.043 0.000 0.204 99 K C 1.933 178.510 176.600 -0.038 0.000 1.050 99 K CA 3.460 59.753 56.287 0.011 0.000 0.942 99 K CB -0.359 32.121 32.500 -0.033 0.000 0.724 99 K HN -0.624 7.674 8.250 0.079 0.000 0.446 100 L N -1.617 119.520 121.223 -0.145 0.000 2.027 100 L HA -0.303 3.807 4.340 -0.383 0.000 0.206 100 L C 1.939 178.807 176.870 -0.003 0.000 1.074 100 L CA 2.991 57.668 54.840 -0.272 0.000 0.745 100 L CB -0.491 41.260 42.059 -0.514 0.000 0.898 100 L HN -0.803 7.246 8.230 -0.146 0.093 0.433 101 L N -0.935 120.288 121.223 -0.001 0.000 2.046 101 L HA -0.334 4.047 4.340 0.068 0.000 0.208 101 L C 1.691 178.625 176.870 0.107 0.000 1.077 101 L CA 3.152 58.026 54.840 0.056 0.000 0.747 101 L CB -0.492 41.588 42.059 0.035 0.000 0.896 101 L HN -0.290 7.910 8.230 -0.051 0.000 0.432 102 S N -0.774 114.990 115.700 0.107 0.000 2.356 102 S HA -0.386 4.156 4.470 0.121 0.000 0.223 102 S C 2.165 176.867 174.600 0.169 0.000 1.032 102 S CA 3.810 62.087 58.200 0.128 0.000 1.005 102 S CB -0.815 62.450 63.200 0.109 0.000 0.867 102 S HN -0.172 8.190 8.310 0.087 0.000 0.449 103 H N 3.699 122.822 119.070 0.088 0.000 2.319 103 H HA -0.286 4.347 4.556 0.129 0.000 0.299 103 H C 2.044 177.449 175.328 0.127 0.000 1.092 103 H CA 3.863 59.983 56.048 0.120 0.000 1.302 103 H CB -0.165 29.673 29.762 0.126 0.000 1.373 103 H HN -0.342 8.093 8.280 0.259 0.000 0.497 104 C N -1.843 117.489 119.300 0.054 0.000 2.435 104 C HA -0.371 3.996 4.460 -0.154 0.000 0.279 104 C C 1.468 176.447 174.990 -0.019 0.000 1.321 104 C CA 5.108 64.109 59.018 -0.027 0.000 1.752 104 C CB -0.831 26.958 27.740 0.082 0.000 1.959 104 C HN -0.414 7.852 8.230 0.183 0.074 0.500 105 L N 0.769 122.028 121.223 0.061 0.000 2.056 105 L HA -0.410 4.003 4.340 0.122 0.000 0.207 105 L C 2.098 179.008 176.870 0.066 0.000 1.078 105 L CA 3.651 58.558 54.840 0.111 0.000 0.749 105 L CB -0.466 41.701 42.059 0.181 0.000 0.901 105 L HN 0.111 8.395 8.230 0.090 0.000 0.433 106 L N -1.607 119.644 121.223 0.046 0.000 2.042 106 L HA -0.456 3.951 4.340 0.112 0.000 0.210 106 L C 2.239 178.966 176.870 -0.239 0.000 1.076 106 L CA 3.493 58.343 54.840 0.016 0.000 0.749 106 L CB -0.503 41.621 42.059 0.107 0.000 0.893 106 L HN -0.203 8.065 8.230 0.064 0.000 0.432 107 V N -1.123 118.621 119.914 -0.283 0.000 2.343 107 V HA -0.605 3.281 4.120 -0.391 0.000 0.247 107 V C 1.833 177.738 176.094 -0.314 0.000 1.051 107 V CA 4.752 66.845 62.300 -0.345 0.000 1.036 107 V CB -0.249 31.368 31.823 -0.343 0.000 0.654 107 V HN -0.081 7.940 8.190 -0.281 0.000 0.451 108 T N 1.808 116.240 114.554 -0.203 0.000 2.708 108 T HA -0.393 3.856 4.350 -0.169 0.000 0.266 108 T C 1.978 176.542 174.700 -0.227 0.000 1.037 108 T CA 4.570 66.574 62.100 -0.160 0.000 1.146 108 T CB 0.054 68.897 68.868 -0.042 0.000 0.865 108 T HN -0.473 7.676 8.240 -0.151 0.000 0.435 109 L N 0.097 121.200 121.223 -0.200 0.000 2.042 109 L HA -0.463 3.792 4.340 -0.142 0.000 0.210 109 L C 2.481 179.077 176.870 -0.456 0.000 1.076 109 L CA 3.089 57.813 54.840 -0.193 0.000 0.749 109 L CB -0.729 41.346 42.059 0.027 0.000 0.893 109 L HN -0.336 7.820 8.230 -0.124 0.000 0.432 110 A N -0.830 121.445 122.820 -0.908 0.000 1.908 110 A HA -0.304 3.077 4.320 -1.564 0.000 0.218 110 A C 1.981 179.236 177.584 -0.549 0.000 1.181 110 A CA 2.717 54.034 52.037 -1.200 0.000 0.627 110 A CB -0.845 17.382 19.000 -1.289 0.000 0.818 110 A HN 0.196 7.818 8.150 -0.880 0.000 0.445 111 A N -3.840 118.696 122.820 -0.472 0.000 2.168 111 A HA -0.167 3.927 4.320 -0.377 0.000 0.215 111 A C 0.574 177.817 177.584 -0.569 0.000 1.152 111 A CA 2.219 53.978 52.037 -0.462 0.000 0.716 111 A CB -0.132 18.575 19.000 -0.489 0.000 0.794 111 A HN -0.182 7.685 8.150 -0.471 0.000 0.465 112 H N -6.126 112.726 119.070 -0.363 0.000 2.893 112 H HA 0.205 4.599 4.556 -0.270 0.000 0.270 112 H C -0.784 174.442 175.328 -0.170 0.000 1.095 112 H CA 0.392 56.243 56.048 -0.328 0.000 1.186 112 H CB 2.677 32.052 29.762 -0.645 0.000 1.562 112 H HN -0.557 7.367 8.280 -0.312 0.169 0.536 113 L N 0.964 122.159 121.223 -0.046 0.000 2.637 113 L HA 0.646 5.020 4.340 0.057 0.000 0.241 113 L C -2.474 174.428 176.870 0.054 0.000 1.398 113 L CA -2.716 52.149 54.840 0.042 0.000 0.895 113 L CB -0.218 41.911 42.059 0.116 0.000 1.183 113 L HN -0.710 7.445 8.230 -0.125 0.000 0.497 114 P HA -0.142 4.292 4.420 0.023 0.000 0.215 114 P C 0.089 177.428 177.300 0.065 0.000 1.153 114 P CA 2.092 65.209 63.100 0.028 0.000 0.853 114 P CB 0.202 31.904 31.700 0.003 0.000 0.788 115 A N -3.278 119.579 122.820 0.061 0.000 1.903 115 A HA -0.054 4.299 4.320 0.055 0.000 0.213 115 A C 1.185 178.818 177.584 0.082 0.000 1.185 115 A CA 1.434 53.508 52.037 0.061 0.000 0.628 115 A CB -0.841 18.186 19.000 0.045 0.000 0.830 115 A HN -0.092 8.090 8.150 0.054 0.000 0.446 116 E N -3.484 116.779 120.200 0.105 0.000 2.299 116 E HA -0.047 4.353 4.350 0.083 0.000 0.193 116 E C 0.993 177.686 176.600 0.155 0.000 0.998 116 E CA 0.691 57.160 56.400 0.115 0.000 0.851 116 E CB 0.213 29.985 29.700 0.119 0.000 0.795 116 E HN -0.177 8.247 8.360 0.107 0.000 0.492 117 F N 1.711 121.682 119.950 0.034 0.000 2.666 117 F HA -0.004 4.557 4.527 0.056 0.000 0.362 117 F C -0.801 175.034 175.800 0.058 0.000 1.190 117 F CA -0.936 57.088 58.000 0.040 0.000 1.328 117 F CB -1.218 37.782 39.000 0.001 0.000 1.682 117 F HN -0.758 7.722 8.300 0.300 0.000 0.623 118 T N 1.038 115.562 114.554 -0.050 0.000 2.748 118 T HA 0.251 4.599 4.350 -0.003 0.000 0.304 118 T C -0.645 173.966 174.700 -0.149 0.000 1.041 118 T CA -2.189 59.877 62.100 -0.057 0.000 1.033 118 T CB 0.240 69.090 68.868 -0.029 0.000 0.995 118 T HN -0.375 7.778 8.240 -0.021 0.074 0.536 119 P HA -0.179 4.188 4.420 -0.088 0.000 0.215 119 P C 1.357 178.581 177.300 -0.126 0.000 1.153 119 P CA 3.131 66.175 63.100 -0.093 0.000 0.853 119 P CB -0.261 31.407 31.700 -0.054 0.000 0.788 120 A N -3.630 119.136 122.820 -0.089 0.000 1.902 120 A HA -0.117 4.159 4.320 -0.074 0.000 0.217 120 A C 2.484 180.021 177.584 -0.078 0.000 1.181 120 A CA 2.776 54.770 52.037 -0.073 0.000 0.623 120 A CB -0.724 18.249 19.000 -0.045 0.000 0.818 120 A HN 0.127 8.235 8.150 -0.070 0.000 0.443 121 V N -1.255 118.598 119.914 -0.101 0.000 2.427 121 V HA -0.638 3.457 4.120 -0.043 0.000 0.248 121 V C 1.067 177.079 176.094 -0.137 0.000 1.051 121 V CA 4.767 67.012 62.300 -0.091 0.000 1.048 121 V CB -0.060 31.721 31.823 -0.070 0.000 0.666 121 V HN -0.518 7.606 8.190 -0.110 0.000 0.456 122 H N 0.736 119.502 119.070 -0.507 0.000 2.321 122 H HA -0.440 3.702 4.556 -0.690 0.000 0.300 122 H C 1.479 176.705 175.328 -0.170 0.000 1.087 122 H CA 3.573 59.259 56.048 -0.602 0.000 1.319 122 H CB 0.460 29.724 29.762 -0.829 0.000 1.379 122 H HN -0.081 7.988 8.280 -0.352 0.000 0.501 123 A N -1.953 120.815 122.820 -0.087 0.000 1.902 123 A HA -0.366 3.894 4.320 -0.100 0.000 0.217 123 A C 2.322 179.917 177.584 0.018 0.000 1.181 123 A CA 3.205 55.197 52.037 -0.074 0.000 0.623 123 A CB -0.826 18.113 19.000 -0.101 0.000 0.818 123 A HN -0.077 7.993 8.150 -0.133 0.000 0.443 124 S N -0.484 115.229 115.700 0.021 0.000 2.368 124 S HA -0.189 4.422 4.470 0.051 -0.110 0.224 124 S C 2.079 176.753 174.600 0.124 0.000 1.029 124 S CA 3.541 61.772 58.200 0.053 0.000 0.988 124 S CB -0.316 62.897 63.200 0.023 0.000 0.838 124 S HN -0.517 7.710 8.310 -0.004 0.081 0.462 125 L N 1.656 122.968 121.223 0.148 0.000 2.093 125 L HA -0.406 4.094 4.340 0.267 0.000 0.208 125 L C 1.623 178.657 176.870 0.273 0.000 1.085 125 L CA 3.738 58.726 54.840 0.246 0.000 0.755 125 L CB -0.369 41.862 42.059 0.287 0.000 0.904 125 L HN 0.048 8.348 8.230 0.117 0.000 0.435 126 D N -0.764 119.778 120.400 0.237 0.000 2.117 126 D HA -0.317 4.452 4.640 0.215 0.000 0.197 126 D C 2.249 178.627 176.300 0.131 0.000 0.987 126 D CA 3.605 57.725 54.000 0.200 0.000 0.829 126 D CB -0.075 40.845 40.800 0.200 0.000 0.961 126 D HN -0.223 8.288 8.370 0.235 0.000 0.460 127 K N -1.057 119.412 120.400 0.115 0.000 2.057 127 K HA -0.287 4.062 4.320 0.049 0.000 0.206 127 K C 2.350 179.009 176.600 0.098 0.000 1.050 127 K CA 3.054 59.390 56.287 0.081 0.000 0.935 127 K CB -0.016 32.525 32.500 0.068 0.000 0.715 127 K HN -0.684 7.636 8.250 0.116 0.000 0.439 128 F N 1.694 121.647 119.950 0.005 0.000 2.102 128 F HA -0.388 4.121 4.527 -0.029 0.000 0.298 128 F C 1.233 177.016 175.800 -0.028 0.000 1.105 128 F CA 3.534 61.522 58.000 -0.020 0.000 1.239 128 F CB 0.066 39.050 39.000 -0.028 0.000 0.991 128 F HN -0.144 8.337 8.300 0.302 0.000 0.474 129 L N -2.276 118.877 121.223 -0.116 0.000 2.141 129 L HA -0.487 3.599 4.340 -0.423 0.000 0.209 129 L C 2.082 178.854 176.870 -0.163 0.000 1.094 129 L CA 2.667 57.384 54.840 -0.204 0.000 0.763 129 L CB -0.748 41.321 42.059 0.017 0.000 0.908 129 L HN 0.005 8.304 8.230 0.114 0.000 0.437 130 A N -0.788 121.981 122.820 -0.085 0.000 1.930 130 A HA -0.347 3.932 4.320 -0.070 0.000 0.217 130 A C 1.705 179.203 177.584 -0.143 0.000 1.175 130 A CA 2.990 54.979 52.037 -0.081 0.000 0.627 130 A CB -0.966 18.013 19.000 -0.035 0.000 0.815 130 A HN -0.175 7.953 8.150 -0.036 0.000 0.443 131 S N -0.836 114.764 115.700 -0.167 0.000 2.368 131 S HA -0.299 4.084 4.470 -0.144 0.000 0.224 131 S C 2.209 176.653 174.600 -0.261 0.000 1.029 131 S CA 3.282 61.372 58.200 -0.182 0.000 0.988 131 S CB -0.093 63.027 63.200 -0.133 0.000 0.838 131 S HN -0.480 7.738 8.310 -0.154 0.000 0.462 132 V N 2.373 122.048 119.914 -0.398 0.000 2.287 132 V HA -0.558 3.355 4.120 -0.346 0.000 0.248 132 V C 1.824 177.741 176.094 -0.294 0.000 1.053 132 V CA 4.532 66.599 62.300 -0.389 0.000 1.027 132 V CB -0.102 31.397 31.823 -0.541 0.000 0.646 132 V HN 0.020 7.902 8.190 -0.512 0.000 0.447 133 S N -0.215 115.330 115.700 -0.257 0.000 2.370 133 S HA -0.296 3.967 4.470 -0.346 0.000 0.226 133 S C 2.569 176.895 174.600 -0.456 0.000 1.033 133 S CA 3.944 61.955 58.200 -0.315 0.000 1.011 133 S CB -0.717 62.390 63.200 -0.155 0.000 0.852 133 S HN -0.026 8.143 8.310 -0.235 0.000 0.457 134 T N 5.642 120.010 114.554 -0.311 0.000 2.684 134 T HA -0.315 3.849 4.350 -0.309 0.000 0.267 134 T C 2.468 177.005 174.700 -0.272 0.000 1.036 134 T CA 4.422 66.356 62.100 -0.278 0.000 1.148 134 T CB 0.035 68.792 68.868 -0.184 0.000 0.863 134 T HN -0.390 7.698 8.240 -0.253 0.000 0.436 135 V N 2.235 122.007 119.914 -0.236 0.000 2.287 135 V HA -0.442 3.588 4.120 -0.151 0.000 0.248 135 V C 1.985 177.950 176.094 -0.215 0.000 1.053 135 V CA 4.089 66.276 62.300 -0.188 0.000 1.027 135 V CB -0.110 31.619 31.823 -0.157 0.000 0.646 135 V HN -0.265 7.786 8.190 -0.231 0.000 0.447 136 L N -4.169 116.865 121.223 -0.315 0.000 2.275 136 L HA -0.127 4.099 4.340 -0.190 0.000 0.215 136 L C 1.833 178.485 176.870 -0.363 0.000 1.119 136 L CA 2.004 56.645 54.840 -0.332 0.000 0.790 136 L CB -0.094 41.706 42.059 -0.432 0.000 0.919 136 L HN -0.237 7.779 8.230 -0.357 0.000 0.443 137 T N -7.181 107.042 114.554 -0.551 0.000 3.054 137 T HA 0.133 4.052 4.350 -0.719 0.000 0.255 137 T C 1.165 175.699 174.700 -0.276 0.000 1.035 137 T CA 0.061 61.752 62.100 -0.682 0.000 0.941 137 T CB 0.219 68.452 68.868 -1.058 0.000 1.026 137 T HN -0.387 7.484 8.240 -0.556 0.035 0.533 138 S N 3.848 119.454 115.700 -0.157 0.000 2.474 138 S HA -0.200 4.210 4.470 -0.101 0.000 0.235 138 S C 0.942 175.545 174.600 0.005 0.000 0.997 138 S CA 2.754 60.906 58.200 -0.080 0.000 0.949 138 S CB -0.191 62.963 63.200 -0.077 0.000 0.766 138 S HN -0.407 7.695 8.310 -0.171 0.106 0.517 139 K N -1.280 119.158 120.400 0.063 0.000 2.399 139 K HA 0.135 4.501 4.320 0.077 0.000 0.204 139 K C -0.204 176.436 176.600 0.066 0.000 1.023 139 K CA -0.506 55.826 56.287 0.075 0.000 1.127 139 K CB -0.670 31.866 32.500 0.060 0.000 0.856 139 K HN -0.110 8.153 8.250 0.082 0.036 0.514 140 Y N -0.646 119.577 120.300 -0.128 0.000 2.333 140 Y HA -0.390 4.036 4.550 -0.207 0.000 0.290 140 Y C -0.339 175.542 175.900 -0.032 0.000 1.144 140 Y CA 1.884 59.910 58.100 -0.123 0.000 1.228 140 Y CB 0.700 39.105 38.460 -0.092 0.000 0.985 140 Y HN -0.753 7.726 8.280 0.331 0.000 0.542 141 R N 0.000 120.588 120.500 0.147 0.000 2.786 141 R HA 0.000 4.408 4.340 0.113 0.000 0.208 141 R CA 0.000 56.164 56.100 0.106 0.000 0.921 141 R CB 0.000 30.355 30.300 0.092 0.000 0.687 141 R HN 0.000 8.338 8.270 0.139 0.015 0.535