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 2pqe_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSTKKLHKE AATLIKAIDG DTVKLMYKGQ AMTFRLLLVD TAETKHTKKG DATA SEQUENCE VEKYGAEASA FTKKMVENAK KIEVEFDKGQ RTDKYGRGLA YIYADGKMVN DATA SEQUENCE EALVRQGLAK VAYVYKGNNT HEQLLRKSEA QAKKEKLNIW SEDNADSGQ 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 A HA 0.000 4.322 4.320 0.003 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 T N -0.727 113.830 114.554 0.004 0.000 4.252 2 T HA -0.277 4.075 4.350 0.004 0.000 0.331 2 T C -0.419 174.283 174.700 0.003 0.000 0.771 2 T CA 0.240 62.341 62.100 0.003 0.000 1.939 2 T CB -0.291 68.576 68.868 -0.001 0.000 1.907 2 T HN -0.020 8.224 8.240 0.006 0.000 0.892 3 S N -2.151 113.552 115.700 0.006 0.000 2.441 3 S HA -0.058 4.414 4.470 0.003 0.000 0.224 3 S C 0.442 175.049 174.600 0.010 0.000 1.043 3 S CA 1.396 59.599 58.200 0.005 0.000 0.948 3 S CB 0.340 63.543 63.200 0.004 0.000 0.810 3 S HN -0.387 7.901 8.310 0.007 0.026 0.504 4 T N 4.362 118.926 114.554 0.016 0.000 3.316 4 T HA 0.128 4.495 4.350 0.028 0.000 0.341 4 T C -0.289 174.433 174.700 0.036 0.000 1.397 4 T CA -0.385 61.732 62.100 0.028 0.000 1.085 4 T CB -0.465 68.421 68.868 0.031 0.000 1.160 4 T HN -0.379 7.869 8.240 0.014 0.000 0.694 5 K N 5.343 125.764 120.400 0.035 0.000 2.280 5 K HA -0.185 4.145 4.320 0.016 0.000 0.202 5 K C -0.268 176.363 176.600 0.052 0.000 1.047 5 K CA 0.853 57.157 56.287 0.029 0.000 0.942 5 K CB 0.207 32.716 32.500 0.015 0.000 0.739 5 K HN 0.050 8.319 8.250 0.030 0.000 0.457 6 K N -5.246 115.214 120.400 0.101 0.000 2.960 6 K HA -0.302 4.215 4.320 0.329 0.000 0.259 6 K C -0.727 175.895 176.600 0.037 0.000 1.025 6 K CA 0.842 57.220 56.287 0.152 0.000 0.756 6 K CB -2.746 29.816 32.500 0.103 0.000 1.221 6 K HN -0.044 8.222 8.250 0.103 0.046 0.483 7 L N -0.716 120.535 121.223 0.046 0.000 2.912 7 L HA 0.199 4.596 4.340 -0.028 -0.073 0.240 7 L C -0.578 176.253 176.870 -0.065 0.000 1.262 7 L CA -0.590 54.246 54.840 -0.006 0.000 1.058 7 L CB -0.358 41.729 42.059 0.046 0.000 1.383 7 L HN -0.422 7.822 8.230 0.083 0.037 0.512 8 H N -0.886 118.154 119.070 -0.050 0.000 2.668 8 H HA 0.133 4.590 4.556 -0.165 0.000 0.303 8 H C -0.450 174.798 175.328 -0.133 0.000 1.074 8 H CA -1.649 54.334 56.048 -0.108 0.000 1.406 8 H CB 0.032 29.758 29.762 -0.061 0.000 1.442 8 H HN -0.395 7.702 8.280 -0.147 0.096 0.482 9 K N 4.663 124.897 120.400 -0.277 0.000 2.276 9 K HA -0.207 4.079 4.320 -0.206 -0.090 0.259 9 K C -0.694 175.890 176.600 -0.026 0.000 1.001 9 K CA -0.239 55.881 56.287 -0.278 0.000 0.927 9 K CB 1.088 33.187 32.500 -0.668 0.000 0.969 9 K HN 0.202 8.227 8.250 -0.374 0.000 0.490 10 E N 1.168 121.405 120.200 0.062 0.000 2.649 10 E HA 0.058 4.595 4.350 0.079 -0.140 0.308 10 E C -2.368 174.355 176.600 0.204 0.000 1.017 10 E CA 0.377 56.851 56.400 0.125 0.000 0.848 10 E CB 2.390 32.196 29.700 0.176 0.000 1.240 10 E HN 0.169 8.505 8.360 0.081 0.073 0.421 11 A N 4.028 126.918 122.820 0.117 0.000 1.587 11 A HA 0.306 4.897 4.320 0.452 0.000 0.144 11 A C -2.244 175.311 177.584 -0.047 0.000 1.543 11 A CA 0.548 52.679 52.037 0.157 0.000 2.098 11 A CB 1.862 20.887 19.000 0.042 0.000 2.085 11 A HN 0.240 8.421 8.150 0.051 0.000 1.270 12 A N -2.557 120.242 122.820 -0.035 0.000 3.511 12 A HA 0.138 4.422 4.320 -0.060 0.000 0.106 12 A C -1.831 175.735 177.584 -0.031 0.000 1.312 12 A CA 1.183 53.188 52.037 -0.053 0.000 1.300 12 A CB 0.830 19.785 19.000 -0.076 0.000 1.019 12 A HN -0.108 8.026 8.150 -0.027 0.000 0.470 13 T N 0.337 114.879 114.554 -0.019 0.000 2.923 13 T HA 0.315 4.651 4.350 -0.025 0.000 0.311 13 T C -2.425 172.265 174.700 -0.017 0.000 1.183 13 T CA -0.782 61.308 62.100 -0.017 0.000 1.020 13 T CB 3.665 72.529 68.868 -0.006 0.000 1.165 13 T HN -0.311 7.926 8.240 -0.004 0.000 0.482 14 L N 5.315 126.521 121.223 -0.028 0.000 2.257 14 L HA 0.226 4.550 4.340 -0.027 0.000 0.290 14 L C -0.781 176.086 176.870 -0.005 0.000 1.044 14 L CA -0.196 54.627 54.840 -0.028 0.000 0.810 14 L CB 0.240 42.266 42.059 -0.054 0.000 1.193 14 L HN 0.336 8.549 8.230 -0.028 0.000 0.425 15 I N 7.338 127.917 120.570 0.016 0.000 2.163 15 I HA -0.224 3.955 4.170 0.015 0.000 0.240 15 I C 0.276 176.398 176.117 0.009 0.000 1.081 15 I CA 2.757 64.069 61.300 0.019 0.000 1.353 15 I CB 0.697 38.718 38.000 0.036 0.000 1.054 15 I HN 0.589 8.817 8.210 0.030 0.000 0.407 16 K N -5.622 114.783 120.400 0.008 0.000 2.675 16 K HA 0.109 4.424 4.320 -0.009 0.000 0.280 16 K C -2.525 174.072 176.600 -0.005 0.000 0.993 16 K CA -0.574 55.713 56.287 -0.001 0.000 0.863 16 K CB 3.509 36.010 32.500 0.003 0.000 1.438 16 K HN -0.605 7.655 8.250 0.017 0.000 0.389 17 A N 2.646 125.455 122.820 -0.018 0.000 2.304 17 A HA 0.177 4.483 4.320 -0.023 0.000 0.301 17 A C -0.847 176.724 177.584 -0.022 0.000 1.132 17 A CA -0.172 51.849 52.037 -0.027 0.000 0.819 17 A CB 0.747 19.718 19.000 -0.049 0.000 1.094 17 A HN 0.480 8.617 8.150 -0.021 0.000 0.492 18 I N 0.232 120.788 120.570 -0.024 0.000 2.900 18 I HA 0.061 4.219 4.170 -0.020 0.000 0.251 18 I C 0.600 176.697 176.117 -0.034 0.000 1.102 18 I CA 1.919 63.203 61.300 -0.026 0.000 1.457 18 I CB 1.320 39.303 38.000 -0.028 0.000 1.285 18 I HN 0.939 9.016 8.210 -0.027 0.118 0.459 19 D N -1.195 119.178 120.400 -0.044 0.000 2.997 19 D HA 0.238 4.855 4.640 -0.038 0.000 0.362 19 D C 0.210 176.475 176.300 -0.058 0.000 1.298 19 D CA -0.484 53.488 54.000 -0.048 0.000 0.756 19 D CB 1.633 42.401 40.800 -0.054 0.000 1.216 19 D HN -0.346 7.996 8.370 -0.047 0.000 0.496 20 G N 1.859 110.622 108.800 -0.062 0.000 4.300 20 G HA2 -0.550 3.351 3.960 -0.098 0.000 0.222 20 G HA3 -0.550 3.364 3.960 -0.076 0.000 0.222 20 G C 0.014 174.849 174.900 -0.107 0.000 1.344 20 G CA 2.228 47.277 45.100 -0.086 0.000 1.014 20 G HN 0.282 8.540 8.290 -0.054 0.000 0.641 21 D N 0.662 121.003 120.400 -0.098 0.000 2.213 21 D HA -0.037 4.525 4.640 -0.130 0.000 0.205 21 D C 0.325 176.575 176.300 -0.083 0.000 0.961 21 D CA 1.520 55.455 54.000 -0.109 0.000 0.853 21 D CB 0.708 41.440 40.800 -0.113 0.000 0.967 21 D HN 0.377 8.629 8.370 -0.087 0.065 0.496 22 T N 3.067 117.579 114.554 -0.069 0.000 2.747 22 T HA 0.589 5.158 4.350 -0.032 -0.239 0.301 22 T C -0.942 173.745 174.700 -0.022 0.000 0.952 22 T CA 0.984 63.057 62.100 -0.046 0.000 0.983 22 T CB -0.006 68.822 68.868 -0.066 0.000 0.930 22 T HN -0.865 7.331 8.240 -0.074 0.000 0.494 23 V N 0.755 120.679 119.914 0.018 0.000 2.789 23 V HA 0.601 4.867 4.120 0.007 -0.141 0.311 23 V C -2.293 173.860 176.094 0.100 0.000 1.073 23 V CA -2.957 59.360 62.300 0.028 0.000 0.921 23 V CB 3.449 35.264 31.823 -0.013 0.000 1.009 23 V HN 0.933 9.152 8.190 0.049 0.000 0.426 24 K N 4.847 125.294 120.400 0.080 0.000 2.273 24 K HA 0.234 4.826 4.320 0.171 -0.169 0.287 24 K C -1.599 175.082 176.600 0.136 0.000 1.089 24 K CA -0.292 56.069 56.287 0.123 0.000 0.909 24 K CB 0.195 32.740 32.500 0.075 0.000 1.123 24 K HN 0.781 9.057 8.250 0.043 0.000 0.473 25 L N 4.672 126.049 121.223 0.257 0.000 2.317 25 L HA 0.333 4.787 4.340 0.053 -0.083 0.281 25 L C -1.748 175.272 176.870 0.250 0.000 1.024 25 L CA -1.223 53.705 54.840 0.146 0.000 0.810 25 L CB 3.848 45.792 42.059 -0.192 0.000 1.240 25 L HN 0.813 9.319 8.230 0.460 0.000 0.427 26 M N 5.803 125.491 119.600 0.147 0.000 2.201 26 M HA 0.169 4.871 4.480 0.195 -0.105 0.345 26 M C -1.952 174.467 176.300 0.199 0.000 1.352 26 M CA -0.302 55.095 55.300 0.161 0.000 1.218 26 M CB 0.063 32.712 32.600 0.081 0.000 1.512 26 M HN 0.954 9.181 8.290 0.077 0.109 0.447 27 Y N 7.811 128.218 120.300 0.179 0.000 2.387 27 Y HA 0.194 4.822 4.550 0.130 0.000 0.336 27 Y C -0.349 175.625 175.900 0.123 0.000 1.067 27 Y CA -1.014 57.195 58.100 0.182 0.000 1.114 27 Y CB 3.238 41.908 38.460 0.350 0.000 1.208 27 Y HN 1.022 9.481 8.280 0.428 0.078 0.458 28 K N 7.418 127.590 120.400 -0.381 0.000 2.914 28 K HA -0.423 3.736 4.320 -0.268 0.000 0.253 28 K C -0.746 175.853 176.600 -0.003 0.000 0.986 28 K CA 1.156 57.339 56.287 -0.173 0.000 0.730 28 K CB -2.259 30.267 32.500 0.042 0.000 1.228 28 K HN 1.063 8.784 8.250 -0.881 0.000 0.483 29 G N -4.737 104.068 108.800 0.008 0.000 2.132 29 G HA2 -0.375 3.597 3.960 0.020 0.000 0.234 29 G HA3 -0.375 3.597 3.960 0.021 0.000 0.234 29 G C -1.459 173.482 174.900 0.068 0.000 0.989 29 G CA -0.424 44.694 45.100 0.031 0.000 0.676 29 G HN 0.274 8.511 8.290 -0.015 0.043 0.522 30 Q N -3.048 116.823 119.800 0.118 0.000 2.305 30 Q HA 0.282 4.675 4.340 0.089 0.000 0.271 30 Q C -2.150 173.947 176.000 0.161 0.000 1.046 30 Q CA -2.053 53.824 55.803 0.124 0.000 0.798 30 Q CB 2.819 31.632 28.738 0.124 0.000 1.286 30 Q HN -0.072 8.112 8.270 0.151 0.177 0.435 31 A N 6.319 129.213 122.820 0.122 0.000 2.539 31 A HA 0.191 4.783 4.320 0.173 -0.167 0.306 31 A C -1.070 176.595 177.584 0.135 0.000 1.392 31 A CA -0.448 51.670 52.037 0.135 0.000 1.060 31 A CB -0.571 18.483 19.000 0.091 0.000 1.134 31 A HN 0.588 8.793 8.150 0.092 0.000 0.542 32 M N 0.969 120.686 119.600 0.195 0.000 2.537 32 M HA 0.484 5.000 4.480 0.059 0.000 0.324 32 M C -1.069 175.309 176.300 0.131 0.000 1.187 32 M CA -1.141 54.222 55.300 0.105 0.000 0.993 32 M CB 2.699 35.303 32.600 0.006 0.000 1.666 32 M HN 0.329 8.799 8.290 0.300 0.000 0.461 33 T N 3.894 118.462 114.554 0.022 0.000 2.738 33 T HA 0.004 4.538 4.350 0.110 -0.118 0.293 33 T C -0.869 173.809 174.700 -0.036 0.000 0.913 33 T CA 1.904 64.026 62.100 0.037 0.000 1.103 33 T CB -0.616 68.252 68.868 0.001 0.000 0.880 33 T HN 0.287 8.518 8.240 -0.014 0.000 0.526 34 F N 7.913 127.859 119.950 -0.007 0.000 2.399 34 F HA 0.119 4.762 4.527 -0.017 -0.126 0.328 34 F C -0.928 174.818 175.800 -0.089 0.000 1.084 34 F CA 0.144 58.118 58.000 -0.042 0.000 1.053 34 F CB 2.720 41.686 39.000 -0.057 0.000 1.209 34 F HN 1.174 9.566 8.300 0.340 0.112 0.502 35 R N 1.360 121.879 120.500 0.032 0.000 2.514 35 R HA 0.512 5.091 4.340 -0.051 -0.270 0.296 35 R C -1.223 174.994 176.300 -0.137 0.000 1.012 35 R CA -1.848 54.216 56.100 -0.059 0.000 0.897 35 R CB 3.622 33.876 30.300 -0.077 0.000 1.184 35 R HN 0.333 8.502 8.270 0.000 0.101 0.440 36 L N 5.801 126.922 121.223 -0.170 0.000 2.615 36 L HA -0.064 4.305 4.340 -0.320 -0.222 0.271 36 L C -0.374 176.280 176.870 -0.360 0.000 1.183 36 L CA 0.399 55.073 54.840 -0.278 0.000 0.933 36 L CB 0.059 41.974 42.059 -0.240 0.000 1.199 36 L HN -0.012 8.031 8.230 -0.135 0.106 0.487 37 L N 5.889 126.769 121.223 -0.572 0.000 2.380 37 L HA -0.007 4.117 4.340 -0.359 0.000 0.273 37 L C 0.488 176.995 176.870 -0.605 0.000 1.138 37 L CA 0.590 55.083 54.840 -0.579 0.000 0.832 37 L CB 0.681 42.352 42.059 -0.646 0.000 1.124 37 L HN -0.477 7.217 8.230 -0.683 0.126 0.454 38 L N -3.679 117.358 121.223 -0.311 0.000 4.232 38 L HA -0.278 3.983 4.340 -0.133 0.000 0.415 38 L C -0.995 175.782 176.870 -0.154 0.000 1.168 38 L CA 0.781 55.518 54.840 -0.172 0.000 0.966 38 L CB -1.782 40.254 42.059 -0.039 0.000 2.052 38 L HN 0.342 8.421 8.230 -0.252 0.000 0.887 39 V N -3.944 115.854 119.914 -0.192 0.000 3.114 39 V HA 0.496 4.753 4.120 -0.104 -0.199 0.308 39 V C -1.451 174.561 176.094 -0.138 0.000 1.168 39 V CA -2.097 60.116 62.300 -0.144 0.000 1.015 39 V CB 4.474 36.208 31.823 -0.148 0.000 1.050 39 V HN -0.888 7.128 8.190 -0.228 0.037 0.433 40 D N 2.283 122.617 120.400 -0.110 0.000 2.476 40 D HA 0.351 4.928 4.640 -0.105 0.000 0.251 40 D C -1.391 174.850 176.300 -0.098 0.000 1.291 40 D CA -0.374 53.565 54.000 -0.101 0.000 0.939 40 D CB 3.241 43.989 40.800 -0.086 0.000 1.221 40 D HN 0.271 8.584 8.370 -0.094 0.000 0.567 41 T N 6.456 120.953 114.554 -0.095 0.000 3.145 41 T HA 0.272 4.572 4.350 -0.084 0.000 0.348 41 T C -1.310 173.351 174.700 -0.064 0.000 1.299 41 T CA -0.607 61.444 62.100 -0.082 0.000 1.037 41 T CB -0.547 68.267 68.868 -0.090 0.000 1.122 41 T HN -0.140 8.261 8.240 -0.098 -0.220 0.600 42 A N 3.744 126.528 122.820 -0.059 0.000 2.435 42 A HA -0.312 3.987 4.320 -0.035 0.000 0.686 42 A C -2.193 175.366 177.584 -0.041 0.000 0.138 42 A CA 0.566 52.579 52.037 -0.040 0.000 0.024 42 A CB 0.017 19.001 19.000 -0.026 0.000 3.974 42 A HN 0.038 8.143 8.150 -0.075 0.000 0.548 43 E N 1.640 121.823 120.200 -0.029 0.000 3.843 43 E HA 0.032 4.361 4.350 -0.034 0.000 0.189 43 E C -0.423 176.171 176.600 -0.009 0.000 1.013 43 E CA -0.268 56.118 56.400 -0.024 0.000 1.395 43 E CB 0.749 30.438 29.700 -0.020 0.000 1.136 43 E HN 0.251 8.598 8.360 -0.022 0.000 0.444 44 T N -1.197 113.353 114.554 -0.006 0.000 2.833 44 T HA -0.132 4.234 4.350 0.025 0.000 0.254 44 T C 0.584 175.292 174.700 0.014 0.000 0.972 44 T CA 1.007 63.113 62.100 0.010 0.000 1.246 44 T CB -0.680 68.189 68.868 0.002 0.000 0.949 44 T HN -0.013 8.219 8.240 -0.014 0.000 0.567 45 K N 3.639 124.055 120.400 0.027 0.000 2.619 45 K HA 0.277 4.606 4.320 0.016 0.000 0.201 45 K C -0.737 175.893 176.600 0.049 0.000 1.090 45 K CA -0.234 56.062 56.287 0.016 0.000 1.063 45 K CB 0.022 32.511 32.500 -0.019 0.000 0.810 45 K HN -0.046 8.229 8.250 0.041 0.000 0.506 46 H N 0.724 119.793 119.070 -0.002 0.000 3.017 46 H HA 0.106 4.665 4.556 0.004 0.000 0.255 46 H C -0.720 174.606 175.328 -0.003 0.000 0.990 46 H CA 0.322 56.370 56.048 0.001 0.000 1.205 46 H CB 1.088 30.852 29.762 0.003 0.000 1.460 46 H HN -0.015 8.354 8.280 0.148 0.000 0.478 47 T N -0.587 114.033 114.554 0.111 0.000 4.047 47 T HA -0.232 4.132 4.350 0.025 0.000 0.362 47 T C -0.007 174.683 174.700 -0.016 0.000 0.757 47 T CA 1.136 63.257 62.100 0.035 0.000 1.975 47 T CB -1.818 67.071 68.868 0.035 0.000 1.820 47 T HN 0.036 8.341 8.240 0.108 0.000 0.851 48 K N 1.445 121.830 120.400 -0.026 0.000 2.099 48 K HA -0.121 4.140 4.320 -0.099 0.000 0.203 48 K C 0.318 176.889 176.600 -0.047 0.000 1.047 48 K CA 2.100 58.347 56.287 -0.066 0.000 0.963 48 K CB 0.570 33.028 32.500 -0.070 0.000 0.759 48 K HN 0.248 8.503 8.250 0.008 0.000 0.451 49 K N -6.844 113.535 120.400 -0.035 0.000 2.256 49 K HA 0.022 4.323 4.320 -0.032 0.000 0.130 49 K C -0.312 176.267 176.600 -0.035 0.000 2.157 49 K CA 0.184 56.449 56.287 -0.036 0.000 1.240 49 K CB 0.655 33.127 32.500 -0.046 0.000 2.378 49 K HN -0.206 8.029 8.250 -0.025 0.000 0.491 50 G N -0.086 108.691 108.800 -0.037 0.000 2.147 50 G HA2 -0.139 3.805 3.960 -0.027 0.000 0.128 50 G HA3 -0.139 3.800 3.960 -0.035 0.000 0.128 50 G C -2.048 172.814 174.900 -0.064 0.000 1.026 50 G CA -0.162 44.915 45.100 -0.038 0.000 0.693 50 G HN -0.144 8.124 8.290 -0.036 0.000 0.499 51 V N -1.399 118.465 119.914 -0.083 0.000 3.426 51 V HA 0.089 4.109 4.120 -0.166 0.000 0.461 51 V C -0.005 176.005 176.094 -0.140 0.000 1.576 51 V CA -0.694 61.518 62.300 -0.148 0.000 1.732 51 V CB 0.198 31.911 31.823 -0.183 0.000 1.199 51 V HN -0.350 7.800 8.190 -0.066 0.000 0.603 52 E N 0.216 120.373 120.200 -0.071 0.000 2.208 52 E HA -0.167 4.158 4.350 -0.042 0.000 0.193 52 E C -0.561 176.028 176.600 -0.018 0.000 0.988 52 E CA 1.674 58.053 56.400 -0.034 0.000 0.828 52 E CB 0.374 30.079 29.700 0.007 0.000 0.763 52 E HN 0.010 8.339 8.360 -0.051 0.000 0.478 53 K N -4.713 115.675 120.400 -0.020 0.000 3.360 53 K HA 0.035 4.408 4.320 0.087 0.000 0.179 53 K C -1.407 175.267 176.600 0.123 0.000 1.034 53 K CA -0.630 55.681 56.287 0.041 0.000 0.938 53 K CB -1.706 30.796 32.500 0.002 0.000 0.696 53 K HN -0.657 7.541 8.250 -0.039 0.029 0.437 54 Y N -3.817 116.434 120.300 -0.081 0.000 3.689 54 Y HA -0.408 4.107 4.550 -0.059 0.000 0.221 54 Y C 0.495 176.354 175.900 -0.069 0.000 1.247 54 Y CA 0.451 58.504 58.100 -0.078 0.000 1.671 54 Y CB -2.131 36.265 38.460 -0.107 0.000 1.521 54 Y HN -0.133 8.027 8.280 -0.200 0.000 0.632 55 G N -1.039 107.774 108.800 0.022 0.000 2.402 55 G HA2 -0.309 3.654 3.960 0.005 0.000 0.216 55 G HA3 -0.309 3.646 3.960 -0.008 0.000 0.216 55 G C -0.070 174.834 174.900 0.008 0.000 1.162 55 G CA 1.409 46.512 45.100 0.006 0.000 0.777 55 G HN -0.057 8.211 8.290 -0.018 0.011 0.539 56 A N 0.580 123.397 122.820 -0.004 0.000 1.969 56 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 56 A C 1.733 179.334 177.584 0.028 0.000 1.169 56 A CA 2.399 54.435 52.037 -0.001 0.000 0.635 56 A CB -0.599 18.389 19.000 -0.020 0.000 0.810 56 A HN -0.664 7.471 8.150 -0.025 0.000 0.445 57 E N -1.443 118.793 120.200 0.060 0.000 2.158 57 E HA -0.224 4.179 4.350 0.088 0.000 0.191 57 E C 1.550 178.228 176.600 0.129 0.000 0.982 57 E CA 2.185 58.652 56.400 0.111 0.000 0.823 57 E CB -0.367 29.456 29.700 0.205 0.000 0.766 57 E HN -0.034 8.338 8.360 0.054 0.021 0.468 58 A N -0.214 122.666 122.820 0.100 0.000 1.883 58 A HA -0.352 4.038 4.320 0.117 0.000 0.217 58 A C 1.921 179.530 177.584 0.041 0.000 1.186 58 A CA 3.561 55.641 52.037 0.073 0.000 0.624 58 A CB -0.532 18.477 19.000 0.016 0.000 0.822 58 A HN -0.139 7.969 8.150 0.088 0.095 0.444 59 S N -2.017 113.693 115.700 0.017 0.000 2.387 59 S HA -0.341 4.172 4.470 -0.039 -0.066 0.226 59 S C 2.013 176.619 174.600 0.010 0.000 1.026 59 S CA 2.845 61.040 58.200 -0.009 0.000 0.972 59 S CB -0.077 63.115 63.200 -0.013 0.000 0.814 59 S HN -0.685 7.637 8.310 0.020 0.000 0.477 60 A N 2.645 125.494 122.820 0.049 0.000 1.877 60 A HA -0.266 4.078 4.320 0.041 0.000 0.216 60 A C 1.747 179.407 177.584 0.125 0.000 1.186 60 A CA 2.864 54.942 52.037 0.069 0.000 0.620 60 A CB -0.857 18.187 19.000 0.072 0.000 0.822 60 A HN -0.556 7.554 8.150 0.054 0.072 0.443 61 F N -1.212 118.727 119.950 -0.019 0.000 2.134 61 F HA -0.319 4.196 4.527 -0.020 0.000 0.299 61 F C 1.584 177.364 175.800 -0.032 0.000 1.097 61 F CA 1.827 59.812 58.000 -0.025 0.000 1.264 61 F CB -0.390 38.590 39.000 -0.033 0.000 1.001 61 F HN 0.165 8.614 8.300 0.248 0.000 0.479 62 T N 0.888 115.270 114.554 -0.287 0.000 2.904 62 T HA -0.406 3.546 4.350 -0.663 0.000 0.267 62 T C 1.756 176.336 174.700 -0.200 0.000 1.059 62 T CA 4.924 66.784 62.100 -0.399 0.000 1.137 62 T CB -0.169 68.522 68.868 -0.294 0.000 0.879 62 T HN -0.427 7.749 8.240 -0.106 0.000 0.467 63 K N 1.707 122.050 120.400 -0.095 0.000 2.062 63 K HA -0.256 4.026 4.320 -0.063 0.000 0.205 63 K C 1.849 178.431 176.600 -0.030 0.000 1.051 63 K CA 3.163 59.419 56.287 -0.051 0.000 0.941 63 K CB 0.199 32.686 32.500 -0.021 0.000 0.719 63 K HN 0.333 8.334 8.250 -0.064 0.210 0.440 64 K N -1.936 118.466 120.400 0.004 0.000 2.167 64 K HA -0.185 4.145 4.320 0.018 0.000 0.203 64 K C 2.598 179.212 176.600 0.023 0.000 1.052 64 K CA 2.583 58.888 56.287 0.030 0.000 0.956 64 K CB -0.532 32.013 32.500 0.074 0.000 0.735 64 K HN 0.114 8.269 8.250 0.022 0.109 0.451 65 M N 0.094 119.690 119.600 -0.006 0.000 2.254 65 M HA -0.234 4.272 4.480 0.044 0.000 0.265 65 M C 1.727 177.989 176.300 -0.064 0.000 1.066 65 M CA 3.219 58.500 55.300 -0.031 0.000 1.123 65 M CB 0.388 32.880 32.600 -0.179 0.000 1.388 65 M HN -0.194 8.074 8.290 -0.035 0.000 0.425 66 V N -4.150 115.711 119.914 -0.088 0.000 2.426 66 V HA -0.196 3.878 4.120 -0.076 0.000 0.242 66 V C 1.405 177.473 176.094 -0.042 0.000 1.036 66 V CA 3.476 65.730 62.300 -0.076 0.000 1.044 66 V CB -0.594 31.171 31.823 -0.096 0.000 0.688 66 V HN -0.526 7.582 8.190 -0.102 0.021 0.462 67 E N -2.197 117.985 120.200 -0.031 0.000 2.268 67 E HA -0.259 4.081 4.350 -0.017 0.000 0.195 67 E C 1.389 177.985 176.600 -0.007 0.000 0.995 67 E CA 2.548 58.938 56.400 -0.016 0.000 0.836 67 E CB -0.306 29.388 29.700 -0.010 0.000 0.763 67 E HN -0.208 8.131 8.360 -0.036 0.000 0.491 68 N N -2.293 116.405 118.700 -0.003 0.000 2.432 68 N HA -0.029 4.715 4.740 0.006 0.000 0.174 68 N C 0.740 176.253 175.510 0.005 0.000 1.037 68 N CA 0.915 53.969 53.050 0.006 0.000 0.892 68 N CB 0.726 39.224 38.487 0.019 0.000 1.049 68 N HN -0.481 7.859 8.380 -0.006 0.036 0.442 69 A N -0.614 122.206 122.820 -0.001 0.000 1.917 69 A HA -0.209 4.117 4.320 0.009 0.000 0.219 69 A C 0.068 177.651 177.584 -0.001 0.000 1.182 69 A CA 1.733 53.770 52.037 -0.000 0.000 0.633 69 A CB 0.226 19.220 19.000 -0.011 0.000 0.819 69 A HN -0.445 7.521 8.150 -0.009 0.179 0.448 70 K N -8.379 112.017 120.400 -0.007 0.000 3.316 70 K HA -0.378 3.938 4.320 -0.007 0.000 0.330 70 K C -1.507 175.087 176.600 -0.009 0.000 0.731 70 K CA 1.754 58.037 56.287 -0.006 0.000 1.453 70 K CB -1.369 31.130 32.500 -0.002 0.000 1.256 70 K HN -0.470 7.765 8.250 -0.011 0.009 0.470 71 K N 0.087 120.482 120.400 -0.009 0.000 2.507 71 K HA 0.217 4.529 4.320 -0.013 0.000 0.252 71 K C -2.325 174.269 176.600 -0.011 0.000 0.943 71 K CA -1.223 55.058 56.287 -0.009 0.000 0.808 71 K CB 1.754 34.252 32.500 -0.003 0.000 1.142 71 K HN -0.466 7.657 8.250 -0.006 0.124 0.426 72 I N 6.869 127.426 120.570 -0.022 0.000 2.509 72 I HA 0.791 5.134 4.170 -0.013 -0.180 0.293 72 I C -1.506 174.596 176.117 -0.023 0.000 1.020 72 I CA -1.233 60.047 61.300 -0.032 0.000 1.088 72 I CB 3.268 41.221 38.000 -0.078 0.000 1.267 72 I HN 0.225 8.419 8.210 -0.026 0.000 0.430 73 E N 5.658 125.871 120.200 0.022 0.000 2.248 73 E HA 0.527 4.982 4.350 0.026 -0.090 0.267 73 E C -2.075 174.592 176.600 0.112 0.000 0.877 73 E CA -1.651 54.779 56.400 0.050 0.000 0.759 73 E CB 3.791 33.515 29.700 0.040 0.000 1.182 73 E HN 0.944 9.217 8.360 0.059 0.123 0.418 74 V N -1.219 118.736 119.914 0.068 0.000 2.715 74 V HA 0.911 5.321 4.120 0.144 -0.203 0.310 74 V C -1.180 175.014 176.094 0.166 0.000 1.054 74 V CA -2.994 59.348 62.300 0.069 0.000 0.928 74 V CB 3.565 35.268 31.823 -0.200 0.000 1.007 74 V HN 0.262 8.440 8.190 0.088 0.064 0.437 75 E N 3.709 124.015 120.200 0.177 0.000 2.216 75 E HA 0.406 4.846 4.350 0.149 0.000 0.260 75 E C -1.995 174.664 176.600 0.098 0.000 0.880 75 E CA -1.719 54.775 56.400 0.157 0.000 0.765 75 E CB 3.414 33.204 29.700 0.150 0.000 1.174 75 E HN 0.108 8.583 8.360 0.192 0.000 0.417 76 F N 6.445 126.477 119.950 0.137 0.000 2.404 76 F HA 0.153 4.756 4.527 0.126 0.000 0.358 76 F C 0.345 176.211 175.800 0.110 0.000 1.120 76 F CA 0.621 58.686 58.000 0.109 0.000 1.144 76 F CB 0.709 39.736 39.000 0.044 0.000 1.133 76 F HN 0.418 8.960 8.300 0.404 0.000 0.495 77 D N 4.660 125.223 120.400 0.273 0.000 2.453 77 D HA 0.084 4.857 4.640 0.222 0.000 0.282 77 D C 0.159 176.574 176.300 0.193 0.000 1.222 77 D CA -0.244 53.899 54.000 0.239 0.000 1.079 77 D CB 1.421 42.393 40.800 0.287 0.000 1.128 77 D HN 0.100 8.602 8.370 0.220 0.000 0.568 78 K N -0.814 119.678 120.400 0.153 0.000 2.288 78 K HA -0.027 4.355 4.320 0.103 0.000 0.201 78 K C 0.972 177.636 176.600 0.107 0.000 1.048 78 K CA 0.235 56.590 56.287 0.113 0.000 0.956 78 K CB 0.095 32.651 32.500 0.092 0.000 0.746 78 K HN 0.277 8.623 8.250 0.161 0.000 0.461 79 G N -0.954 107.916 108.800 0.116 0.000 2.750 79 G HA2 -0.202 3.784 3.960 0.080 0.000 0.250 79 G HA3 -0.202 3.895 3.960 0.075 -0.093 0.250 79 G C -1.111 173.846 174.900 0.094 0.000 1.230 79 G CA -0.492 44.662 45.100 0.090 0.000 0.883 79 G HN -0.811 7.684 8.290 0.136 -0.124 0.573 80 Q N -1.203 118.641 119.800 0.073 0.000 2.311 80 Q HA -0.192 4.183 4.340 0.060 0.000 0.272 80 Q C -0.504 175.553 176.000 0.096 0.000 1.012 80 Q CA 0.607 56.451 55.803 0.068 0.000 0.891 80 Q CB 0.310 29.083 28.738 0.057 0.000 1.201 80 Q HN 0.262 8.569 8.270 0.061 0.000 0.391 81 R N 1.531 122.084 120.500 0.087 0.000 2.235 81 R HA -0.205 4.359 4.340 0.373 0.000 0.213 81 R C -0.311 176.046 176.300 0.095 0.000 1.059 81 R CA 2.013 58.194 56.100 0.135 0.000 0.997 81 R CB 0.547 30.785 30.300 -0.103 0.000 0.884 81 R HN 0.336 8.631 8.270 0.042 0.000 0.462 82 T N -8.285 106.293 114.554 0.040 0.000 3.050 82 T HA 0.217 4.709 4.350 0.035 -0.122 0.310 82 T C -1.218 173.503 174.700 0.035 0.000 0.978 82 T CA -2.053 60.063 62.100 0.026 0.000 1.013 82 T CB 1.720 70.584 68.868 -0.007 0.000 1.000 82 T HN -0.707 7.507 8.240 0.033 0.046 0.447 83 D N 7.995 128.436 120.400 0.068 0.000 2.767 83 D HA -0.098 4.577 4.640 0.058 0.000 0.231 83 D C -0.387 175.922 176.300 0.014 0.000 1.105 83 D CA -0.463 53.587 54.000 0.083 0.000 1.024 83 D CB -1.245 39.635 40.800 0.133 0.000 1.123 83 D HN 0.473 8.890 8.370 0.079 0.000 0.470 84 K N -3.390 116.962 120.400 -0.080 0.000 3.020 84 K HA -0.398 3.827 4.320 -0.160 0.000 0.266 84 K C -1.241 175.083 176.600 -0.459 0.000 1.067 84 K CA 1.394 57.531 56.287 -0.251 0.000 0.780 84 K CB -2.731 29.577 32.500 -0.320 0.000 1.220 84 K HN 0.325 8.485 8.250 -0.031 0.072 0.483 85 Y N -4.139 116.157 120.300 -0.007 0.000 2.779 85 Y HA 0.078 4.622 4.550 -0.009 0.000 0.251 85 Y C -0.766 175.118 175.900 -0.026 0.000 1.145 85 Y CA -1.255 56.837 58.100 -0.014 0.000 1.201 85 Y CB -0.135 38.316 38.460 -0.015 0.000 1.281 85 Y HN -0.535 7.733 8.280 0.043 0.038 0.563 86 G N -0.940 107.902 108.800 0.070 0.000 2.269 86 G HA2 -0.441 3.515 3.960 -0.007 0.000 0.277 86 G HA3 -0.441 3.531 3.960 0.020 0.000 0.277 86 G C -0.164 174.739 174.900 0.004 0.000 1.008 86 G CA 0.640 45.753 45.100 0.021 0.000 0.774 86 G HN -0.033 8.275 8.290 0.029 0.000 0.511 87 R N -1.885 118.629 120.500 0.024 0.000 2.524 87 R HA 0.195 4.551 4.340 -0.064 -0.055 0.236 87 R C 0.253 176.492 176.300 -0.102 0.000 1.240 87 R CA -0.503 55.575 56.100 -0.038 0.000 1.111 87 R CB 1.179 31.476 30.300 -0.006 0.000 1.436 87 R HN -0.648 7.621 8.270 0.077 0.047 0.573 88 G N -0.343 108.326 108.800 -0.218 0.000 3.986 88 G HA2 0.308 4.445 3.960 0.029 0.000 0.343 88 G HA3 0.308 3.809 3.960 -0.765 0.000 0.343 88 G C -1.290 173.502 174.900 -0.181 0.000 1.413 88 G CA -0.544 44.407 45.100 -0.247 0.000 1.143 88 G HN 0.545 8.614 8.290 -0.227 0.084 0.488 89 L N 5.348 126.566 121.223 -0.008 0.000 2.584 89 L HA -0.045 4.394 4.340 -0.155 -0.192 0.272 89 L C -1.019 175.614 176.870 -0.396 0.000 1.195 89 L CA 1.072 55.839 54.840 -0.122 0.000 0.920 89 L CB -0.476 41.567 42.059 -0.026 0.000 1.173 89 L HN -0.250 7.942 8.230 0.091 0.093 0.489 90 A N 2.889 125.436 122.820 -0.455 0.000 2.481 90 A HA 0.178 4.249 4.320 -0.414 0.000 0.295 90 A C -1.738 175.608 177.584 -0.396 0.000 0.986 90 A CA -0.310 51.403 52.037 -0.540 0.000 0.617 90 A CB 2.466 20.788 19.000 -1.129 0.000 1.364 90 A HN 0.588 8.534 8.150 -0.340 0.000 0.452 91 Y N -1.092 119.065 120.300 -0.239 0.000 2.309 91 Y HA 0.059 4.415 4.550 -0.322 0.000 0.327 91 Y C -0.694 175.003 175.900 -0.338 0.000 1.172 91 Y CA 0.544 58.460 58.100 -0.307 0.000 1.280 91 Y CB 1.430 39.682 38.460 -0.347 0.000 1.234 91 Y HN -0.165 8.173 8.280 0.097 0.000 0.512 92 I N 0.687 121.042 120.570 -0.357 0.000 2.392 92 I HA 0.149 4.211 4.170 -0.179 0.000 0.295 92 I C -1.023 174.773 176.117 -0.534 0.000 0.985 92 I CA -1.861 59.245 61.300 -0.324 0.000 1.221 92 I CB 0.931 38.773 38.000 -0.263 0.000 1.366 92 I HN 0.278 8.269 8.210 -0.364 0.000 0.467 93 Y N 4.300 124.541 120.300 -0.098 0.000 2.406 93 Y HA 0.587 5.261 4.550 -0.063 -0.162 0.340 93 Y C -1.692 174.163 175.900 -0.075 0.000 0.975 93 Y CA -2.128 55.929 58.100 -0.070 0.000 1.056 93 Y CB 3.749 42.181 38.460 -0.046 0.000 1.210 93 Y HN 0.779 9.103 8.280 0.073 0.000 0.448 94 A N 2.599 125.454 122.820 0.058 0.000 2.303 94 A HA 0.500 4.968 4.320 0.007 -0.144 0.320 94 A C -0.310 177.298 177.584 0.040 0.000 1.192 94 A CA -2.360 49.687 52.037 0.016 0.000 0.821 94 A CB 1.838 20.818 19.000 -0.034 0.000 1.188 94 A HN 0.735 8.824 8.150 0.047 0.089 0.492 95 D N 4.690 125.107 120.400 0.029 0.000 2.702 95 D HA -0.396 4.255 4.640 0.019 0.000 0.233 95 D C 0.185 176.508 176.300 0.038 0.000 1.164 95 D CA 1.725 55.741 54.000 0.027 0.000 0.638 95 D CB -0.639 40.174 40.800 0.021 0.000 1.041 95 D HN 0.891 9.157 8.370 0.018 0.115 0.422 96 G N -6.106 102.726 108.800 0.053 0.000 2.147 96 G HA2 -0.450 3.533 3.960 0.037 0.000 0.244 96 G HA3 -0.450 3.529 3.960 0.031 0.000 0.244 96 G C -1.318 173.636 174.900 0.091 0.000 1.005 96 G CA 0.034 45.166 45.100 0.053 0.000 0.713 96 G HN 0.265 8.580 8.290 0.061 0.012 0.515 97 K N -0.603 119.871 120.400 0.123 0.000 2.318 97 K HA 0.301 4.693 4.320 0.119 0.000 0.249 97 K C -1.103 175.593 176.600 0.160 0.000 0.942 97 K CA -2.114 54.246 56.287 0.123 0.000 0.808 97 K CB 2.656 35.201 32.500 0.075 0.000 1.189 97 K HN -0.106 8.042 8.250 0.117 0.171 0.428 98 M N 4.981 124.654 119.600 0.122 0.000 2.156 98 M HA -0.090 4.299 4.480 -0.151 0.000 0.345 98 M C 0.765 177.004 176.300 -0.101 0.000 1.398 98 M CA 1.058 56.348 55.300 -0.016 0.000 1.148 98 M CB 0.094 32.715 32.600 0.035 0.000 1.663 98 M HN 0.598 8.957 8.290 0.115 0.000 0.464 99 V N 6.630 126.402 119.914 -0.237 0.000 2.323 99 V HA -0.456 3.536 4.120 -0.213 0.000 0.244 99 V C 1.573 177.560 176.094 -0.179 0.000 1.041 99 V CA 4.514 66.670 62.300 -0.240 0.000 1.025 99 V CB -0.017 31.617 31.823 -0.316 0.000 0.656 99 V HN 0.250 8.210 8.190 -0.384 0.000 0.451 100 N N 0.082 118.674 118.700 -0.180 0.000 2.069 100 N HA -0.475 4.206 4.740 -0.099 0.000 0.191 100 N C 1.698 177.201 175.510 -0.012 0.000 1.031 100 N CA 3.695 56.694 53.050 -0.085 0.000 0.852 100 N CB -1.372 37.104 38.487 -0.020 0.000 1.018 100 N HN -0.288 7.932 8.380 -0.266 0.000 0.423 101 E N 1.808 122.007 120.200 -0.002 0.000 2.051 101 E HA -0.335 4.045 4.350 0.051 0.000 0.192 101 E C 2.004 178.646 176.600 0.069 0.000 0.991 101 E CA 3.427 59.851 56.400 0.040 0.000 0.799 101 E CB -0.380 29.345 29.700 0.042 0.000 0.748 101 E HN -0.065 8.270 8.360 -0.041 0.000 0.449 102 A N -0.445 122.433 122.820 0.097 0.000 1.933 102 A HA -0.307 4.097 4.320 0.141 0.000 0.218 102 A C 2.328 180.103 177.584 0.317 0.000 1.175 102 A CA 3.085 55.247 52.037 0.208 0.000 0.628 102 A CB -0.472 18.730 19.000 0.335 0.000 0.814 102 A HN -0.307 7.877 8.150 0.057 0.000 0.444 103 L N -1.742 119.652 121.223 0.286 0.000 2.023 103 L HA -0.373 4.308 4.340 0.568 0.000 0.205 103 L C 2.259 179.180 176.870 0.084 0.000 1.073 103 L CA 3.294 58.298 54.840 0.273 0.000 0.745 103 L CB 0.030 42.133 42.059 0.073 0.000 0.900 103 L HN 0.094 8.309 8.230 0.137 0.097 0.435 104 V N -0.435 119.509 119.914 0.051 0.000 2.307 104 V HA -0.436 3.854 4.120 0.000 -0.171 0.245 104 V C 2.617 178.742 176.094 0.051 0.000 1.045 104 V CA 3.693 66.020 62.300 0.044 0.000 1.024 104 V CB -0.163 31.711 31.823 0.085 0.000 0.651 104 V HN 0.299 8.521 8.190 0.054 0.000 0.449 105 R N -2.361 118.171 120.500 0.053 0.000 2.120 105 R HA -0.356 4.015 4.340 0.051 0.000 0.234 105 R C 1.725 178.021 176.300 -0.007 0.000 1.123 105 R CA 2.608 58.730 56.100 0.037 0.000 0.975 105 R CB -0.181 30.142 30.300 0.038 0.000 0.866 105 R HN 0.176 8.367 8.270 0.063 0.117 0.446 106 Q N -5.367 114.410 119.800 -0.038 0.000 2.302 106 Q HA -0.017 4.251 4.340 -0.120 0.000 0.202 106 Q C 0.548 176.439 176.000 -0.182 0.000 0.936 106 Q CA 0.389 56.115 55.803 -0.128 0.000 0.886 106 Q CB 1.369 29.972 28.738 -0.225 0.000 0.986 106 Q HN -0.533 7.617 8.270 0.003 0.123 0.487 107 G N -2.373 106.322 108.800 -0.175 0.000 2.392 107 G HA2 -0.206 3.564 3.960 -0.316 0.000 0.215 107 G HA3 -0.206 3.535 3.960 -0.365 0.000 0.215 107 G C -0.595 174.053 174.900 -0.420 0.000 1.097 107 G CA 0.130 45.036 45.100 -0.323 0.000 0.840 107 G HN -0.014 8.012 8.290 -0.101 0.203 0.492 108 L N -2.303 118.777 121.223 -0.240 0.000 2.730 108 L HA 0.306 4.525 4.340 -0.202 0.000 0.236 108 L C -1.648 175.136 176.870 -0.143 0.000 1.061 108 L CA 0.027 54.780 54.840 -0.145 0.000 0.898 108 L CB 1.605 43.708 42.059 0.072 0.000 1.270 108 L HN 0.582 8.599 8.230 -0.151 0.122 0.500 109 A N -2.676 120.062 122.820 -0.137 0.000 2.386 109 A HA 0.658 5.061 4.320 -0.150 -0.173 0.311 109 A C -1.908 175.599 177.584 -0.129 0.000 1.068 109 A CA -1.679 50.281 52.037 -0.130 0.000 0.743 109 A CB 3.082 22.035 19.000 -0.079 0.000 1.258 109 A HN -0.869 7.106 8.150 -0.106 0.111 0.429 110 K N 2.199 122.531 120.400 -0.114 0.000 2.419 110 K HA 0.248 4.711 4.320 0.237 0.000 0.246 110 K C -0.878 175.760 176.600 0.063 0.000 1.037 110 K CA -1.791 54.547 56.287 0.085 0.000 0.982 110 K CB 1.488 34.081 32.500 0.155 0.000 1.283 110 K HN 0.110 8.279 8.250 -0.134 0.000 0.500 111 V N 0.238 120.203 119.914 0.085 0.000 2.385 111 V HA 0.022 4.259 4.120 -0.052 -0.149 0.269 111 V C 0.046 175.953 176.094 -0.311 0.000 1.043 111 V CA -0.506 61.745 62.300 -0.080 0.000 0.906 111 V CB 0.421 32.206 31.823 -0.063 0.000 0.995 111 V HN 0.274 8.606 8.190 0.237 0.000 0.467 112 A N 8.995 131.654 122.820 -0.268 0.000 2.262 112 A HA -0.044 4.075 4.320 -0.335 0.000 0.275 112 A C -1.624 175.672 177.584 -0.480 0.000 1.402 112 A CA 0.714 52.556 52.037 -0.325 0.000 0.817 112 A CB 0.837 19.726 19.000 -0.185 0.000 1.271 112 A HN 0.208 8.195 8.150 -0.174 0.059 0.520 113 Y N -2.680 117.578 120.300 -0.069 0.000 2.301 113 Y HA 0.144 4.669 4.550 -0.043 0.000 0.325 113 Y C -1.208 174.560 175.900 -0.221 0.000 1.103 113 Y CA -1.142 56.908 58.100 -0.083 0.000 1.182 113 Y CB 1.020 39.462 38.460 -0.031 0.000 1.139 113 Y HN 0.018 8.247 8.280 -0.084 0.000 0.443 114 V N 5.350 125.257 119.914 -0.011 0.000 2.407 114 V HA 0.035 3.924 4.120 -0.384 0.000 0.278 114 V C 0.341 176.389 176.094 -0.077 0.000 1.037 114 V CA -0.628 61.575 62.300 -0.162 0.000 0.900 114 V CB 0.763 32.554 31.823 -0.054 0.000 0.983 114 V HN 0.020 8.264 8.190 0.090 0.000 0.459 115 Y N 6.996 127.338 120.300 0.069 0.000 2.165 115 Y HA -0.321 4.250 4.550 0.035 0.000 0.286 115 Y C -0.196 175.728 175.900 0.040 0.000 1.155 115 Y CA 1.147 59.273 58.100 0.043 0.000 1.164 115 Y CB 0.076 38.554 38.460 0.029 0.000 0.978 115 Y HN 0.545 8.346 8.280 -0.798 0.000 0.513 116 K N -4.613 115.889 120.400 0.171 0.000 2.653 116 K HA 0.163 4.543 4.320 0.100 0.000 0.274 116 K C -0.225 176.431 176.600 0.093 0.000 0.974 116 K CA 0.124 56.481 56.287 0.117 0.000 0.868 116 K CB 1.544 34.111 32.500 0.111 0.000 1.408 116 K HN -0.652 7.684 8.250 0.144 0.000 0.397 117 G N 0.969 109.818 108.800 0.082 0.000 2.397 117 G HA2 -0.338 3.667 3.960 0.075 0.000 0.211 117 G HA3 -0.338 3.669 3.960 0.079 0.000 0.211 117 G C -1.451 173.504 174.900 0.093 0.000 1.077 117 G CA 0.059 45.207 45.100 0.080 0.000 0.649 117 G HN 0.398 8.735 8.290 0.079 0.000 0.511 118 N N 2.124 120.877 118.700 0.089 0.000 2.621 118 N HA 0.080 4.912 4.740 0.153 0.000 0.237 118 N C -1.701 173.886 175.510 0.129 0.000 0.997 118 N CA -0.486 52.635 53.050 0.118 0.000 0.918 118 N CB 0.341 38.873 38.487 0.075 0.000 1.122 118 N HN -0.011 8.339 8.380 0.072 0.073 0.510 119 N N 1.616 120.404 118.700 0.145 0.000 2.423 119 N HA 0.176 5.006 4.740 0.150 0.000 0.262 119 N C -0.738 174.840 175.510 0.113 0.000 1.467 119 N CA 0.298 53.426 53.050 0.130 0.000 0.847 119 N CB 1.693 40.236 38.487 0.094 0.000 1.394 119 N HN 0.248 8.716 8.380 0.148 0.000 0.495 120 T N 2.363 117.006 114.554 0.149 0.000 2.901 120 T HA 0.017 4.362 4.350 -0.007 0.000 0.252 120 T C 0.955 175.603 174.700 -0.086 0.000 1.035 120 T CA 4.074 66.189 62.100 0.026 0.000 1.142 120 T CB 0.314 69.195 68.868 0.022 0.000 0.869 120 T HN -0.313 8.069 8.240 0.236 0.000 0.442 121 H N 0.113 119.193 119.070 0.016 0.000 2.524 121 H HA 0.113 4.637 4.556 -0.054 0.000 0.280 121 H C 0.435 175.793 175.328 0.050 0.000 1.018 121 H CA -0.412 55.611 56.048 -0.042 0.000 1.165 121 H CB -0.558 29.027 29.762 -0.294 0.000 1.411 121 H HN 0.047 8.579 8.280 0.421 0.000 0.569 122 E N 0.064 120.363 120.200 0.165 0.000 2.333 122 E HA -0.417 4.029 4.350 0.159 0.000 0.198 122 E C 1.330 177.983 176.600 0.088 0.000 1.007 122 E CA 3.258 59.738 56.400 0.134 0.000 0.845 122 E CB -0.549 29.219 29.700 0.114 0.000 0.766 122 E HN 0.431 8.785 8.360 0.146 0.094 0.507 123 Q N -1.518 118.318 119.800 0.059 0.000 2.020 123 Q HA -0.239 4.123 4.340 0.036 0.000 0.198 123 Q C 2.568 178.594 176.000 0.044 0.000 0.974 123 Q CA 3.043 58.867 55.803 0.036 0.000 0.829 123 Q CB -0.213 28.529 28.738 0.007 0.000 0.894 123 Q HN -0.177 8.061 8.270 0.047 0.060 0.433 124 L N -3.400 117.854 121.223 0.052 0.000 2.156 124 L HA -0.137 4.229 4.340 0.044 0.000 0.208 124 L C 1.737 178.651 176.870 0.074 0.000 1.095 124 L CA 2.745 57.620 54.840 0.058 0.000 0.770 124 L CB -0.938 41.159 42.059 0.063 0.000 0.914 124 L HN -0.740 7.519 8.230 0.048 0.000 0.439 125 L N -0.914 120.369 121.223 0.100 0.000 2.017 125 L HA -0.424 3.978 4.340 0.104 0.000 0.208 125 L C 2.348 179.267 176.870 0.081 0.000 1.073 125 L CA 3.756 58.660 54.840 0.106 0.000 0.745 125 L CB -0.673 41.472 42.059 0.143 0.000 0.894 125 L HN 0.055 8.338 8.230 0.115 0.016 0.432 126 R N -1.856 118.685 120.500 0.068 0.000 2.115 126 R HA -0.293 4.072 4.340 0.042 0.000 0.230 126 R C 2.476 178.796 176.300 0.034 0.000 1.111 126 R CA 3.205 59.332 56.100 0.046 0.000 0.976 126 R CB -0.200 30.126 30.300 0.043 0.000 0.870 126 R HN -0.549 7.765 8.270 0.074 0.000 0.445 127 K N -0.356 120.067 120.400 0.039 0.000 2.025 127 K HA -0.264 4.068 4.320 0.019 0.000 0.207 127 K C 2.135 178.759 176.600 0.040 0.000 1.049 127 K CA 3.128 59.433 56.287 0.031 0.000 0.933 127 K CB -0.310 32.208 32.500 0.030 0.000 0.714 127 K HN -0.505 7.664 8.250 0.046 0.109 0.438 128 S N -0.633 115.101 115.700 0.057 0.000 2.382 128 S HA -0.344 4.162 4.470 0.060 0.000 0.228 128 S C 1.740 176.404 174.600 0.106 0.000 1.027 128 S CA 3.271 61.514 58.200 0.072 0.000 0.991 128 S CB -0.202 63.043 63.200 0.076 0.000 0.823 128 S HN -0.066 8.280 8.310 0.060 0.000 0.469 129 E N 1.702 121.974 120.200 0.120 0.000 2.047 129 E HA -0.282 4.294 4.350 0.376 0.000 0.191 129 E C 1.871 178.490 176.600 0.032 0.000 0.987 129 E CA 2.967 59.480 56.400 0.188 0.000 0.799 129 E CB 0.089 29.880 29.700 0.151 0.000 0.752 129 E HN -0.565 7.841 8.360 0.094 0.010 0.449 130 A N -0.526 122.279 122.820 -0.025 0.000 1.883 130 A HA -0.338 3.890 4.320 -0.155 0.000 0.217 130 A C 2.374 179.939 177.584 -0.031 0.000 1.186 130 A CA 3.312 55.306 52.037 -0.072 0.000 0.624 130 A CB -1.018 17.955 19.000 -0.045 0.000 0.822 130 A HN -0.026 8.125 8.150 0.002 0.000 0.444 131 Q N -1.804 118.005 119.800 0.015 0.000 2.084 131 Q HA -0.375 3.973 4.340 0.013 0.000 0.202 131 Q C 2.611 178.646 176.000 0.058 0.000 0.978 131 Q CA 3.352 59.172 55.803 0.029 0.000 0.844 131 Q CB -0.042 28.716 28.738 0.034 0.000 0.898 131 Q HN -0.036 8.249 8.270 0.025 0.000 0.426 132 A N -1.224 121.669 122.820 0.121 0.000 2.014 132 A HA -0.242 4.157 4.320 0.132 0.000 0.218 132 A C 1.628 179.383 177.584 0.285 0.000 1.163 132 A CA 2.885 55.054 52.037 0.220 0.000 0.652 132 A CB -0.689 18.506 19.000 0.326 0.000 0.808 132 A HN -0.321 7.816 8.150 0.128 0.089 0.449 133 K N -1.879 118.576 120.400 0.091 0.000 2.007 133 K HA -0.154 4.179 4.320 0.021 0.000 0.206 133 K C 2.118 178.700 176.600 -0.030 0.000 1.047 133 K CA 2.283 58.489 56.287 -0.135 0.000 0.937 133 K CB -0.057 32.119 32.500 -0.539 0.000 0.718 133 K HN 0.005 8.142 8.250 0.018 0.123 0.438 134 K N -2.927 117.451 120.400 -0.037 0.000 2.148 134 K HA -0.143 4.161 4.320 -0.026 0.000 0.204 134 K C 2.216 178.824 176.600 0.014 0.000 1.050 134 K CA 2.160 58.437 56.287 -0.016 0.000 0.942 134 K CB -0.021 32.467 32.500 -0.020 0.000 0.724 134 K HN -0.090 8.129 8.250 -0.051 0.000 0.446 135 E N -3.974 116.246 120.200 0.033 0.000 2.250 135 E HA -0.048 4.318 4.350 0.025 0.000 0.192 135 E C -0.885 175.747 176.600 0.053 0.000 0.986 135 E CA 0.435 56.857 56.400 0.036 0.000 0.849 135 E CB 0.761 30.480 29.700 0.032 0.000 0.797 135 E HN -0.684 7.682 8.360 0.038 0.017 0.482 136 K N -2.778 117.677 120.400 0.092 0.000 3.898 136 K HA -0.381 4.244 4.320 0.196 -0.187 0.282 136 K C -0.986 175.654 176.600 0.067 0.000 1.014 136 K CA 0.448 56.806 56.287 0.117 0.000 0.848 136 K CB -2.930 29.626 32.500 0.092 0.000 1.469 136 K HN -0.041 8.074 8.250 0.108 0.200 0.446 137 L N -1.599 119.649 121.223 0.042 0.000 1.960 137 L HA -0.375 3.946 4.340 -0.032 0.000 0.209 137 L C 0.591 177.376 176.870 -0.141 0.000 1.090 137 L CA 3.350 58.159 54.840 -0.051 0.000 0.759 137 L CB 0.277 42.285 42.059 -0.084 0.000 0.892 137 L HN -0.348 7.941 8.230 0.099 0.000 0.436 138 N N -6.089 112.410 118.700 -0.336 0.000 3.411 138 N HA 0.017 4.532 4.740 -0.376 0.000 0.236 138 N C 2.399 177.567 175.510 -0.570 0.000 1.053 138 N CA 1.096 53.682 53.050 -0.774 0.000 1.133 138 N CB 1.722 39.182 38.487 -1.711 0.000 1.460 138 N HN -0.561 7.631 8.380 -0.314 0.000 0.724 139 I N -1.187 118.961 120.570 -0.703 0.000 2.248 139 I HA -0.318 3.759 4.170 -0.155 0.000 0.248 139 I C 0.648 176.532 176.117 -0.389 0.000 1.107 139 I CA 4.222 65.204 61.300 -0.529 0.000 1.373 139 I CB -0.211 37.235 38.000 -0.923 0.000 1.055 139 I HN -0.247 7.351 8.210 -0.822 0.119 0.418 140 W N -3.372 117.910 121.300 -0.030 0.000 3.305 140 W HA 0.074 4.746 4.660 0.020 0.000 0.392 140 W C -0.031 176.497 176.519 0.015 0.000 1.121 140 W CA -1.252 56.093 57.345 0.000 0.000 1.909 140 W CB -0.579 28.872 29.460 -0.016 0.000 1.065 140 W HN -0.575 7.401 8.180 -0.321 0.011 0.714 141 S N -1.062 114.751 115.700 0.187 0.000 2.582 141 S HA 0.163 4.721 4.470 0.147 0.000 0.234 141 S C -0.399 174.295 174.600 0.157 0.000 0.961 141 S CA 0.392 58.685 58.200 0.156 0.000 0.953 141 S CB -0.524 62.752 63.200 0.126 0.000 0.800 141 S HN 0.115 8.283 8.310 0.118 0.213 0.471 142 E N -2.605 117.698 120.200 0.172 0.000 3.068 142 E HA 0.207 4.622 4.350 0.109 0.000 0.156 142 E C -1.011 175.676 176.600 0.145 0.000 0.914 142 E CA -0.095 56.385 56.400 0.135 0.000 1.393 142 E CB -0.549 29.219 29.700 0.114 0.000 1.016 142 E HN -0.357 8.045 8.360 0.212 0.085 0.434 143 D N 0.177 120.689 120.400 0.187 0.000 3.018 143 D HA 0.074 4.813 4.640 0.165 0.000 0.331 143 D C -0.556 175.819 176.300 0.126 0.000 1.334 143 D CA -0.497 53.618 54.000 0.193 0.000 0.900 143 D CB -0.042 40.958 40.800 0.333 0.000 1.059 143 D HN -0.129 8.363 8.370 0.205 0.000 0.498 144 N N 0.905 119.661 118.700 0.093 0.000 2.418 144 N HA -0.197 4.578 4.740 0.058 0.000 0.277 144 N C 0.750 176.291 175.510 0.051 0.000 1.317 144 N CA 0.510 53.598 53.050 0.063 0.000 0.922 144 N CB -0.829 37.689 38.487 0.052 0.000 1.194 144 N HN -0.290 8.089 8.380 0.094 0.057 0.485 145 A N 5.265 128.107 122.820 0.038 0.000 1.978 145 A HA -0.249 4.091 4.320 0.033 0.000 0.220 145 A C -0.164 177.434 177.584 0.024 0.000 1.170 145 A CA 0.959 53.012 52.037 0.026 0.000 0.636 145 A CB 0.144 19.148 19.000 0.006 0.000 0.810 145 A HN 0.500 8.670 8.150 0.033 0.000 0.448 146 D N -2.826 117.587 120.400 0.023 0.000 2.956 146 D HA -0.291 4.361 4.640 0.019 0.000 0.240 146 D C -1.099 175.210 176.300 0.015 0.000 1.141 146 D CA 0.491 54.504 54.000 0.020 0.000 0.820 146 D CB -0.680 40.134 40.800 0.024 0.000 0.988 146 D HN -0.374 8.161 8.370 0.024 -0.150 0.417 147 S N 1.729 117.435 115.700 0.010 0.000 2.898 147 S HA -0.235 4.239 4.470 0.006 0.000 0.324 147 S C 0.085 174.690 174.600 0.008 0.000 1.171 147 S CA 1.330 59.534 58.200 0.007 0.000 1.288 147 S CB -0.563 62.639 63.200 0.004 0.000 1.490 147 S HN 0.204 8.520 8.310 0.010 0.000 0.570 148 G N 5.060 113.865 108.800 0.009 0.000 2.542 148 G HA2 -0.078 3.886 3.960 0.007 0.000 0.391 148 G HA3 -0.078 3.886 3.960 0.008 0.000 0.391 148 G C -2.358 172.548 174.900 0.010 0.000 1.551 148 G CA 0.275 45.380 45.100 0.008 0.000 0.946 148 G HN -0.234 8.050 8.290 0.010 0.012 0.662 149 Q N 0.000 119.806 119.800 0.010 0.000 2.315 149 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 149 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 149 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 149 Q HN 0.000 8.275 8.270 0.008 0.000 0.481