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 3nl7_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 4.123 4.120 0.006 0.000 0.244 1 V C 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.304 62.300 0.006 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 5.606 126.846 121.223 0.029 0.000 2.360 2 L HA 0.119 4.612 4.340 0.045 -0.127 0.276 2 L C 0.225 177.112 176.870 0.027 0.000 1.121 2 L CA -0.368 54.497 54.840 0.042 0.000 0.845 2 L CB -0.372 41.730 42.059 0.070 0.000 1.143 2 L HN 0.068 8.315 8.230 0.029 0.000 0.452 3 S N 4.833 120.545 115.700 0.021 0.000 2.645 3 S HA 0.356 4.832 4.470 0.010 0.000 0.266 3 S C -0.456 174.150 174.600 0.010 0.000 1.258 3 S CA -1.563 56.644 58.200 0.012 0.000 0.990 3 S CB 0.654 63.858 63.200 0.007 0.000 0.967 3 S HN -0.053 8.568 8.310 0.022 -0.297 0.556 4 P HA -0.185 4.236 4.420 0.002 0.000 0.215 4 P C 0.894 178.193 177.300 -0.001 0.000 1.153 4 P CA 2.813 65.914 63.100 0.001 0.000 0.853 4 P CB -0.432 31.268 31.700 -0.000 0.000 0.788 5 A N -3.667 119.152 122.820 -0.001 0.000 1.902 5 A HA -0.315 4.002 4.320 -0.005 0.000 0.217 5 A C 1.921 179.503 177.584 -0.004 0.000 1.181 5 A CA 2.796 54.831 52.037 -0.003 0.000 0.623 5 A CB -0.743 18.254 19.000 -0.004 0.000 0.818 5 A HN 0.015 8.165 8.150 -0.000 0.000 0.443 6 D N -1.275 119.126 120.400 0.003 0.000 2.104 6 D HA -0.279 4.365 4.640 0.006 0.000 0.194 6 D C 2.681 178.977 176.300 -0.008 0.000 0.994 6 D CA 3.218 57.222 54.000 0.008 0.000 0.830 6 D CB -0.516 40.303 40.800 0.031 0.000 0.959 6 D HN -0.315 8.059 8.370 0.006 0.000 0.452 7 K N -0.316 120.079 120.400 -0.007 0.000 2.026 7 K HA -0.314 3.977 4.320 -0.048 0.000 0.208 7 K C 2.568 179.141 176.600 -0.046 0.000 1.048 7 K CA 3.434 59.702 56.287 -0.031 0.000 0.929 7 K CB -0.052 32.440 32.500 -0.013 0.000 0.713 7 K HN -0.534 7.717 8.250 0.002 0.000 0.439 8 T N 2.099 116.638 114.554 -0.026 0.000 2.720 8 T HA -0.455 3.882 4.350 -0.022 0.000 0.268 8 T C 2.163 176.851 174.700 -0.020 0.000 1.037 8 T CA 4.756 66.844 62.100 -0.021 0.000 1.144 8 T CB -0.259 68.602 68.868 -0.011 0.000 0.864 8 T HN -0.309 7.921 8.240 -0.018 0.000 0.444 9 N N 1.528 120.216 118.700 -0.020 0.000 2.084 9 N HA -0.221 4.516 4.740 -0.004 0.000 0.190 9 N C 2.286 177.785 175.510 -0.018 0.000 1.030 9 N CA 3.078 56.121 53.050 -0.013 0.000 0.849 9 N CB -0.399 38.081 38.487 -0.011 0.000 1.012 9 N HN -0.334 8.034 8.380 -0.019 0.000 0.423 10 V N 1.369 121.243 119.914 -0.067 0.000 2.307 10 V HA -0.597 3.472 4.120 -0.084 0.000 0.245 10 V C 1.579 177.621 176.094 -0.085 0.000 1.045 10 V CA 4.739 66.954 62.300 -0.142 0.000 1.024 10 V CB -0.150 31.435 31.823 -0.398 0.000 0.651 10 V HN 0.086 8.230 8.190 -0.076 0.000 0.449 11 K N -0.904 119.445 120.400 -0.084 0.000 2.103 11 K HA -0.392 3.923 4.320 -0.009 0.000 0.207 11 K C 2.376 179.011 176.600 0.060 0.000 1.048 11 K CA 3.594 59.873 56.287 -0.013 0.000 0.930 11 K CB -0.297 32.185 32.500 -0.029 0.000 0.716 11 K HN -0.335 7.855 8.250 -0.100 0.000 0.444 12 A N -1.629 121.212 122.820 0.035 0.000 1.898 12 A HA -0.162 4.180 4.320 0.038 0.000 0.216 12 A C 1.914 179.536 177.584 0.063 0.000 1.181 12 A CA 2.800 54.862 52.037 0.041 0.000 0.620 12 A CB -0.830 18.185 19.000 0.024 0.000 0.819 12 A HN -0.409 7.739 8.150 0.013 0.010 0.442 13 A N -1.592 121.278 122.820 0.084 0.000 1.873 13 A HA -0.188 4.184 4.320 0.086 0.000 0.215 13 A C 2.169 179.833 177.584 0.132 0.000 1.186 13 A CA 2.506 54.609 52.037 0.110 0.000 0.616 13 A CB -0.676 18.407 19.000 0.139 0.000 0.823 13 A HN -0.496 7.698 8.150 0.073 0.000 0.442 14 W N -0.465 120.825 121.300 -0.017 0.000 2.374 14 W HA -0.319 4.354 4.660 0.021 0.000 0.288 14 W C 2.098 178.614 176.519 -0.006 0.000 1.218 14 W CA 2.703 60.040 57.345 -0.013 0.000 1.245 14 W CB 0.269 29.688 29.460 -0.069 0.000 1.126 14 W HN 0.302 8.662 8.180 0.299 0.000 0.545 15 G N -2.590 106.262 108.800 0.087 0.000 2.442 15 G HA2 -0.389 3.590 3.960 0.032 0.000 0.219 15 G HA3 -0.389 3.592 3.960 0.034 0.000 0.219 15 G C 0.655 175.516 174.900 -0.067 0.000 1.141 15 G CA 1.833 46.942 45.100 0.015 0.000 0.763 15 G HN -0.115 8.137 8.290 0.134 0.119 0.554 16 K N -0.720 119.643 120.400 -0.062 0.000 2.486 16 K HA -0.024 4.272 4.320 -0.039 0.000 0.194 16 K C 1.458 177.991 176.600 -0.111 0.000 1.033 16 K CA -0.036 56.218 56.287 -0.055 0.000 1.004 16 K CB -0.486 32.010 32.500 -0.007 0.000 0.798 16 K HN -0.617 7.491 8.250 -0.034 0.121 0.495 17 V N -1.447 118.308 119.914 -0.264 0.000 2.323 17 V HA -0.305 3.649 4.120 -0.276 0.000 0.244 17 V C 0.798 176.690 176.094 -0.336 0.000 1.041 17 V CA 2.167 64.225 62.300 -0.403 0.000 1.025 17 V CB 0.432 31.752 31.823 -0.838 0.000 0.656 17 V HN -0.402 7.424 8.190 -0.337 0.161 0.451 18 G N -1.475 107.145 108.800 -0.299 0.000 2.596 18 G HA2 -0.445 3.419 3.960 -0.160 0.000 0.295 18 G HA3 -0.445 3.435 3.960 -0.132 0.000 0.295 18 G C 0.156 174.913 174.900 -0.238 0.000 1.240 18 G CA 0.947 45.931 45.100 -0.193 0.000 0.985 18 G HN -0.638 7.452 8.290 -0.333 0.000 0.555 19 A N 3.215 125.891 122.820 -0.240 0.000 2.131 19 A HA -0.118 4.065 4.320 -0.228 0.000 0.220 19 A C 1.440 178.768 177.584 -0.427 0.000 1.158 19 A CA 2.343 54.195 52.037 -0.308 0.000 0.665 19 A CB -0.485 18.314 19.000 -0.335 0.000 0.795 19 A HN 0.294 8.320 8.150 -0.206 0.000 0.460 20 H N -2.798 115.997 119.070 -0.459 0.000 2.556 20 H HA -0.074 4.161 4.556 -0.534 0.000 0.268 20 H C 0.972 175.792 175.328 -0.846 0.000 0.996 20 H CA 1.487 57.091 56.048 -0.739 0.000 1.157 20 H CB -0.476 28.551 29.762 -1.225 0.000 1.355 20 H HN -0.533 7.479 8.280 -0.360 0.053 0.597 21 A N -0.408 122.118 122.820 -0.490 0.000 1.884 21 A HA -0.355 3.642 4.320 -0.538 0.000 0.219 21 A C 1.840 179.335 177.584 -0.148 0.000 1.197 21 A CA 3.549 55.366 52.037 -0.367 0.000 0.637 21 A CB -0.821 18.082 19.000 -0.161 0.000 0.827 21 A HN -0.417 7.417 8.150 -0.410 0.070 0.450 22 G N -3.126 105.615 108.800 -0.098 0.000 2.408 22 G HA2 -0.392 3.589 3.960 0.034 0.000 0.217 22 G HA3 -0.392 3.555 3.960 -0.021 0.000 0.217 22 G C 0.859 175.755 174.900 -0.006 0.000 1.150 22 G CA 1.594 46.685 45.100 -0.016 0.000 0.776 22 G HN 0.331 8.546 8.290 -0.126 0.000 0.542 23 E N 2.339 122.503 120.200 -0.060 0.000 2.085 23 E HA -0.395 3.976 4.350 0.034 0.000 0.194 23 E C 1.941 178.636 176.600 0.158 0.000 0.994 23 E CA 2.870 59.284 56.400 0.023 0.000 0.801 23 E CB -0.317 29.391 29.700 0.014 0.000 0.743 23 E HN -0.085 8.197 8.360 -0.129 0.000 0.453 24 Y N -2.325 117.920 120.300 -0.091 0.000 2.314 24 Y HA -0.106 4.364 4.550 -0.135 0.000 0.293 24 Y C 2.686 178.580 175.900 -0.009 0.000 1.129 24 Y CA 0.310 58.344 58.100 -0.111 0.000 1.201 24 Y CB 0.176 38.523 38.460 -0.188 0.000 0.999 24 Y HN -0.087 8.167 8.280 -0.043 0.000 0.541 25 G N -1.393 107.522 108.800 0.192 0.000 2.418 25 G HA2 -0.447 3.621 3.960 0.179 0.000 0.217 25 G HA3 -0.447 3.774 3.960 0.154 -0.169 0.217 25 G C 0.419 175.383 174.900 0.108 0.000 1.158 25 G CA 1.649 46.845 45.100 0.159 0.000 0.771 25 G HN -0.300 8.003 8.290 0.156 0.081 0.545 26 A N 1.946 124.824 122.820 0.097 0.000 1.930 26 A HA -0.230 4.142 4.320 0.087 0.000 0.217 26 A C 1.429 179.057 177.584 0.073 0.000 1.175 26 A CA 2.559 54.645 52.037 0.081 0.000 0.627 26 A CB -0.566 18.471 19.000 0.062 0.000 0.815 26 A HN -0.088 8.120 8.150 0.096 0.000 0.443 27 E N -0.621 119.633 120.200 0.090 0.000 2.110 27 E HA -0.372 4.033 4.350 0.092 0.000 0.193 27 E C 1.774 178.393 176.600 0.030 0.000 0.988 27 E CA 2.893 59.342 56.400 0.081 0.000 0.804 27 E CB -0.091 29.669 29.700 0.100 0.000 0.745 27 E HN -0.388 8.039 8.360 0.112 0.000 0.458 28 A N -0.006 122.829 122.820 0.026 0.000 1.902 28 A HA -0.183 4.122 4.320 -0.025 0.000 0.217 28 A C 2.336 179.864 177.584 -0.093 0.000 1.181 28 A CA 3.035 55.064 52.037 -0.014 0.000 0.623 28 A CB -0.489 18.528 19.000 0.028 0.000 0.818 28 A HN -0.341 7.843 8.150 0.057 0.000 0.443 29 L N -1.960 119.187 121.223 -0.127 0.000 2.046 29 L HA -0.470 3.557 4.340 -0.521 0.000 0.208 29 L C 1.844 178.409 176.870 -0.509 0.000 1.077 29 L CA 3.224 57.824 54.840 -0.401 0.000 0.747 29 L CB -0.429 41.482 42.059 -0.247 0.000 0.896 29 L HN -0.567 7.631 8.230 -0.053 0.000 0.432 30 E N -0.323 119.818 120.200 -0.099 0.000 2.077 30 E HA -0.444 4.064 4.350 0.263 0.000 0.193 30 E C 2.338 178.955 176.600 0.027 0.000 0.989 30 E CA 3.325 59.778 56.400 0.087 0.000 0.800 30 E CB -0.120 29.672 29.700 0.154 0.000 0.746 30 E HN -0.291 8.053 8.360 -0.027 0.000 0.452 31 R N -2.007 118.478 120.500 -0.025 0.000 2.091 31 R HA -0.347 3.978 4.340 -0.024 0.000 0.238 31 R C 2.522 178.805 176.300 -0.029 0.000 1.136 31 R CA 3.391 59.471 56.100 -0.033 0.000 0.959 31 R CB -0.169 30.104 30.300 -0.046 0.000 0.856 31 R HN -0.092 8.161 8.270 -0.028 0.000 0.437 32 M N 0.491 120.045 119.600 -0.077 0.000 2.132 32 M HA -0.336 4.310 4.480 0.277 0.000 0.263 32 M C 1.949 178.291 176.300 0.070 0.000 1.065 32 M CA 3.740 59.057 55.300 0.028 0.000 1.122 32 M CB 0.210 32.725 32.600 -0.141 0.000 1.365 32 M HN -0.335 7.780 8.290 -0.159 0.079 0.411 33 F N -1.692 118.322 119.950 0.106 0.000 2.146 33 F HA -0.171 4.433 4.527 0.129 0.000 0.298 33 F C 2.736 178.568 175.800 0.053 0.000 1.096 33 F CA 2.294 60.348 58.000 0.090 0.000 1.275 33 F CB -0.874 38.156 39.000 0.050 0.000 1.008 33 F HN -0.187 7.938 8.300 -0.292 0.000 0.480 34 L N -2.250 119.081 121.223 0.181 0.000 2.072 34 L HA -0.367 4.023 4.340 0.084 0.000 0.205 34 L C 2.181 179.021 176.870 -0.051 0.000 1.079 34 L CA 2.901 57.779 54.840 0.063 0.000 0.752 34 L CB -0.249 41.827 42.059 0.027 0.000 0.906 34 L HN -0.315 8.011 8.230 0.160 0.000 0.436 35 S N -1.518 114.072 115.700 -0.184 0.000 2.414 35 S HA -0.168 4.052 4.470 -0.416 0.000 0.227 35 S C 0.273 174.455 174.600 -0.697 0.000 1.022 35 S CA 2.606 60.475 58.200 -0.551 0.000 0.958 35 S CB 1.133 63.774 63.200 -0.931 0.000 0.797 35 S HN -0.603 7.622 8.310 -0.143 0.000 0.493 36 F N -0.910 119.099 119.950 0.099 0.000 2.622 36 F HA 0.489 5.069 4.527 0.088 0.000 0.338 36 F C -2.218 173.669 175.800 0.144 0.000 1.334 36 F CA -3.234 54.828 58.000 0.104 0.000 1.179 36 F CB 0.110 39.164 39.000 0.091 0.000 1.471 36 F HN -0.356 7.960 8.300 0.027 0.000 0.576 37 P HA -0.009 4.717 4.420 0.233 -0.166 0.225 37 P C 1.472 178.905 177.300 0.221 0.000 1.148 37 P CA 1.547 64.771 63.100 0.206 0.000 0.779 37 P CB -0.101 31.672 31.700 0.123 0.000 0.780 38 T N -4.403 110.284 114.554 0.222 0.000 2.849 38 T HA -0.314 4.123 4.350 0.146 0.000 0.270 38 T C 1.345 176.209 174.700 0.273 0.000 1.066 38 T CA 3.378 65.595 62.100 0.195 0.000 1.130 38 T CB -0.619 68.352 68.868 0.171 0.000 0.864 38 T HN -0.020 8.327 8.240 0.231 0.032 0.481 39 T N -2.382 112.395 114.554 0.373 0.000 3.072 39 T HA -0.119 4.585 4.350 0.589 0.000 0.266 39 T C 1.776 176.869 174.700 0.655 0.000 1.127 39 T CA 2.384 64.800 62.100 0.526 0.000 1.107 39 T CB -0.139 68.995 68.868 0.444 0.000 0.910 39 T HN -0.273 8.152 8.240 0.369 0.037 0.513 40 K N 1.499 122.169 120.400 0.449 0.000 2.209 40 K HA -0.244 4.165 4.320 0.149 0.000 0.204 40 K C 1.816 178.536 176.600 0.200 0.000 1.048 40 K CA 2.983 59.413 56.287 0.237 0.000 0.940 40 K CB -0.122 32.421 32.500 0.072 0.000 0.729 40 K HN -0.425 7.901 8.250 0.373 0.147 0.451 41 T N -3.619 111.017 114.554 0.136 0.000 3.072 41 T HA -0.163 4.178 4.350 -0.014 0.000 0.266 41 T C 1.183 175.795 174.700 -0.147 0.000 1.127 41 T CA 2.477 64.556 62.100 -0.034 0.000 1.107 41 T CB -0.353 68.443 68.868 -0.120 0.000 0.910 41 T HN -0.623 7.677 8.240 0.158 0.035 0.513 42 Y N -0.225 120.074 120.300 -0.001 0.000 2.616 42 Y HA -0.138 4.269 4.550 -0.237 0.000 0.296 42 Y C -0.190 175.365 175.900 -0.575 0.000 1.154 42 Y CA 2.040 59.974 58.100 -0.276 0.000 1.325 42 Y CB 0.430 38.668 38.460 -0.370 0.000 1.007 42 Y HN -0.845 7.580 8.280 0.297 0.033 0.542 43 F N -2.846 117.100 119.950 -0.005 0.000 2.577 43 F HA 0.374 4.770 4.527 -0.219 0.000 0.342 43 F C -1.513 174.233 175.800 -0.091 0.000 1.479 43 F CA -2.437 55.443 58.000 -0.200 0.000 1.110 43 F CB 0.422 39.177 39.000 -0.409 0.000 1.306 43 F HN -0.545 7.801 8.300 0.176 0.060 0.554 44 P HA -0.084 4.382 4.420 0.077 0.000 0.225 44 P C -0.801 176.613 177.300 0.189 0.000 1.156 44 P CA 1.284 64.456 63.100 0.119 0.000 0.787 44 P CB 0.098 31.830 31.700 0.054 0.000 0.802 45 H N -3.409 115.687 119.070 0.042 0.000 2.539 45 H HA 0.077 4.696 4.556 0.105 0.000 0.267 45 H C -0.740 174.808 175.328 0.366 0.000 0.982 45 H CA -1.324 54.806 56.048 0.135 0.000 1.146 45 H CB -0.760 29.060 29.762 0.097 0.000 1.382 45 H HN 0.142 8.816 8.280 0.705 0.029 0.577 46 F N 0.790 120.601 119.950 -0.232 0.000 2.421 46 F HA -0.071 4.489 4.527 -0.215 -0.162 0.337 46 F C -0.583 175.134 175.800 -0.138 0.000 1.105 46 F CA -1.056 56.812 58.000 -0.220 0.000 1.049 46 F CB 1.794 40.640 39.000 -0.257 0.000 1.139 46 F HN -0.764 7.432 8.300 0.103 0.165 0.479 47 D N 2.885 123.296 120.400 0.018 0.000 2.312 47 D HA 0.091 4.723 4.640 -0.014 0.000 0.252 47 D C -0.743 175.516 176.300 -0.068 0.000 1.150 47 D CA -0.252 53.731 54.000 -0.028 0.000 0.870 47 D CB 1.596 42.370 40.800 -0.043 0.000 1.153 47 D HN 0.163 8.796 8.370 -0.039 -0.287 0.457 48 L N 4.156 125.326 121.223 -0.088 0.000 2.640 48 L HA 0.170 4.433 4.340 -0.128 0.000 0.230 48 L C 0.035 176.891 176.870 -0.022 0.000 1.123 48 L CA -1.170 53.589 54.840 -0.134 0.000 0.900 48 L CB -0.225 41.612 42.059 -0.369 0.000 1.146 48 L HN 0.327 8.510 8.230 -0.078 0.000 0.484 49 S N 0.035 115.731 115.700 -0.007 0.000 2.580 49 S HA -0.152 4.355 4.470 0.062 0.000 0.266 49 S C -0.408 174.235 174.600 0.071 0.000 1.354 49 S CA -0.267 57.959 58.200 0.042 0.000 1.008 49 S CB 1.033 64.251 63.200 0.030 0.000 0.898 49 S HN -0.753 7.725 8.310 -0.023 -0.182 0.555 50 H N 2.698 121.778 119.070 0.016 0.000 3.001 50 H HA -0.191 4.537 4.556 0.032 -0.152 0.334 50 H C 1.420 176.753 175.328 0.008 0.000 1.034 50 H CA 2.053 58.114 56.048 0.020 0.000 1.420 50 H CB 0.360 30.133 29.762 0.018 0.000 1.405 50 H HN 0.046 8.457 8.280 0.218 0.000 0.593 51 G N 7.467 115.950 108.800 -0.527 0.000 2.157 51 G HA2 -0.310 3.407 3.960 -0.405 0.000 0.248 51 G HA3 -0.310 3.482 3.960 -0.281 0.000 0.248 51 G C -0.504 174.291 174.900 -0.174 0.000 0.979 51 G CA -0.095 44.793 45.100 -0.353 0.000 0.650 51 G HN 0.432 8.341 8.290 -0.635 0.000 0.529 52 S N 0.846 116.463 115.700 -0.138 0.000 2.515 52 S HA -0.100 4.305 4.470 -0.109 0.000 0.285 52 S C 0.809 175.326 174.600 -0.139 0.000 1.265 52 S CA -0.764 57.364 58.200 -0.121 0.000 1.079 52 S CB 0.609 63.739 63.200 -0.116 0.000 0.877 52 S HN -0.635 7.547 8.310 -0.132 0.049 0.493 53 A N 8.517 131.256 122.820 -0.135 0.000 2.024 53 A HA -0.265 3.990 4.320 -0.108 0.000 0.220 53 A C 2.205 179.672 177.584 -0.194 0.000 1.164 53 A CA 2.894 54.852 52.037 -0.132 0.000 0.643 53 A CB -0.335 18.601 19.000 -0.105 0.000 0.806 53 A HN 0.953 9.030 8.150 -0.121 0.000 0.451 54 Q N -2.019 117.589 119.800 -0.321 0.000 2.123 54 Q HA -0.248 3.788 4.340 -0.506 0.000 0.199 54 Q C 2.487 178.160 176.000 -0.545 0.000 0.966 54 Q CA 2.787 58.219 55.803 -0.618 0.000 0.845 54 Q CB 0.093 28.172 28.738 -1.097 0.000 0.907 54 Q HN -0.450 7.615 8.270 -0.306 0.021 0.439 55 V N 0.693 120.422 119.914 -0.309 0.000 2.453 55 V HA -0.555 3.589 4.120 0.041 0.000 0.247 55 V C 1.585 177.690 176.094 0.019 0.000 1.048 55 V CA 4.161 66.433 62.300 -0.046 0.000 1.049 55 V CB -0.274 31.577 31.823 0.046 0.000 0.672 55 V HN -0.618 7.403 8.190 -0.282 0.000 0.457 56 K N -0.220 120.157 120.400 -0.039 0.000 2.032 56 K HA -0.376 3.947 4.320 0.005 0.000 0.209 56 K C 2.792 179.399 176.600 0.013 0.000 1.048 56 K CA 3.845 60.123 56.287 -0.015 0.000 0.927 56 K CB -0.440 32.031 32.500 -0.047 0.000 0.712 56 K HN -0.102 8.099 8.250 -0.081 0.000 0.441 57 G N -2.772 106.025 108.800 -0.005 0.000 2.418 57 G HA2 -0.235 3.742 3.960 0.029 0.000 0.217 57 G HA3 -0.235 3.738 3.960 0.023 0.000 0.217 57 G C 1.210 176.188 174.900 0.130 0.000 1.158 57 G CA 2.014 47.137 45.100 0.039 0.000 0.771 57 G HN -0.282 7.976 8.290 -0.053 0.000 0.545 58 H N 3.207 122.321 119.070 0.072 0.000 2.423 58 H HA -0.166 4.524 4.556 0.223 0.000 0.297 58 H C 2.227 177.650 175.328 0.159 0.000 1.075 58 H CA 2.747 58.914 56.048 0.198 0.000 1.342 58 H CB 0.174 30.163 29.762 0.377 0.000 1.395 58 H HN -0.244 8.166 8.280 0.216 0.000 0.530 59 G N -1.787 107.100 108.800 0.145 0.000 2.442 59 G HA2 -0.474 3.542 3.960 0.093 0.000 0.219 59 G HA3 -0.474 3.609 3.960 0.090 -0.069 0.219 59 G C 0.844 175.780 174.900 0.061 0.000 1.141 59 G CA 2.103 47.257 45.100 0.090 0.000 0.763 59 G HN 0.126 8.514 8.290 0.163 0.000 0.554 60 K N 1.215 121.645 120.400 0.049 0.000 2.057 60 K HA -0.252 4.099 4.320 0.052 0.000 0.206 60 K C 2.024 178.648 176.600 0.041 0.000 1.050 60 K CA 2.225 58.539 56.287 0.045 0.000 0.935 60 K CB -0.537 31.982 32.500 0.032 0.000 0.715 60 K HN -0.668 7.605 8.250 0.053 0.009 0.439 61 K N -0.773 119.628 120.400 0.002 0.000 2.026 61 K HA -0.306 4.023 4.320 0.015 0.000 0.208 61 K C 2.481 179.065 176.600 -0.027 0.000 1.048 61 K CA 3.471 59.742 56.287 -0.027 0.000 0.929 61 K CB -0.108 32.336 32.500 -0.094 0.000 0.713 61 K HN -0.801 7.373 8.250 -0.003 0.074 0.439 62 V N -0.218 119.659 119.914 -0.062 0.000 2.287 62 V HA -0.541 3.584 4.120 0.008 0.000 0.248 62 V C 1.601 177.747 176.094 0.086 0.000 1.053 62 V CA 4.018 66.325 62.300 0.011 0.000 1.027 62 V CB -0.281 31.563 31.823 0.034 0.000 0.646 62 V HN -0.277 7.843 8.190 -0.116 0.000 0.447 63 A N -0.794 122.114 122.820 0.147 0.000 1.892 63 A HA -0.476 4.075 4.320 0.385 0.000 0.218 63 A C 1.774 179.486 177.584 0.214 0.000 1.188 63 A CA 3.520 55.727 52.037 0.283 0.000 0.631 63 A CB -0.918 18.263 19.000 0.301 0.000 0.822 63 A HN -0.030 8.196 8.150 0.127 0.000 0.447 64 D N -1.203 119.278 120.400 0.135 0.000 2.144 64 D HA -0.268 4.450 4.640 0.130 0.000 0.199 64 D C 2.244 178.577 176.300 0.056 0.000 0.984 64 D CA 3.127 57.188 54.000 0.101 0.000 0.834 64 D CB -0.465 40.380 40.800 0.075 0.000 0.955 64 D HN -0.297 8.140 8.370 0.111 0.000 0.465 65 A N -0.013 122.830 122.820 0.038 0.000 1.898 65 A HA -0.298 4.032 4.320 0.017 0.000 0.216 65 A C 1.832 179.400 177.584 -0.026 0.000 1.181 65 A CA 3.201 55.245 52.037 0.012 0.000 0.620 65 A CB -0.378 18.632 19.000 0.017 0.000 0.819 65 A HN -0.501 7.675 8.150 0.044 0.000 0.442 66 L N -2.917 118.271 121.223 -0.058 0.000 2.046 66 L HA -0.438 3.853 4.340 -0.081 0.000 0.208 66 L C 2.295 178.983 176.870 -0.302 0.000 1.077 66 L CA 3.147 57.889 54.840 -0.163 0.000 0.747 66 L CB -0.254 41.640 42.059 -0.276 0.000 0.896 66 L HN -0.219 7.997 8.230 -0.023 0.000 0.432 67 T N -2.355 112.018 114.554 -0.301 0.000 2.867 67 T HA -0.459 3.553 4.350 -0.562 0.000 0.268 67 T C 2.102 176.757 174.700 -0.075 0.000 1.057 67 T CA 4.220 66.160 62.100 -0.267 0.000 1.136 67 T CB -0.221 68.682 68.868 0.059 0.000 0.874 67 T HN 0.117 8.262 8.240 -0.158 0.000 0.466 68 N N 2.315 121.018 118.700 0.005 0.000 2.104 68 N HA -0.346 4.482 4.740 0.146 0.000 0.190 68 N C 1.574 177.156 175.510 0.119 0.000 1.024 68 N CA 2.947 56.051 53.050 0.091 0.000 0.853 68 N CB -0.242 38.282 38.487 0.063 0.000 1.008 68 N HN -0.303 8.077 8.380 0.001 0.000 0.424 69 A N -1.071 121.788 122.820 0.066 0.000 1.902 69 A HA -0.278 4.104 4.320 0.104 0.000 0.217 69 A C 1.875 179.578 177.584 0.198 0.000 1.181 69 A CA 2.817 54.927 52.037 0.122 0.000 0.623 69 A CB -0.340 18.694 19.000 0.057 0.000 0.818 69 A HN -0.506 7.660 8.150 0.026 0.000 0.443 70 V N -1.582 118.375 119.914 0.073 0.000 2.295 70 V HA -0.581 3.462 4.120 -0.128 0.000 0.246 70 V C 2.174 178.218 176.094 -0.083 0.000 1.049 70 V CA 3.968 66.192 62.300 -0.127 0.000 1.024 70 V CB -0.116 31.466 31.823 -0.402 0.000 0.648 70 V HN -0.312 7.873 8.190 -0.009 0.000 0.447 71 A N -1.858 120.913 122.820 -0.082 0.000 2.015 71 A HA -0.201 4.013 4.320 -0.177 0.000 0.219 71 A C 0.785 178.156 177.584 -0.355 0.000 1.163 71 A CA 2.200 54.124 52.037 -0.189 0.000 0.646 71 A CB -0.019 18.876 19.000 -0.175 0.000 0.806 71 A HN -0.374 7.742 8.150 -0.056 0.000 0.448 72 H N -3.309 115.764 119.070 0.004 0.000 2.591 72 H HA 0.320 4.880 4.556 0.005 0.000 0.241 72 H C 0.207 175.547 175.328 0.020 0.000 1.292 72 H CA -1.233 54.820 56.048 0.008 0.000 1.022 72 H CB -0.471 29.292 29.762 0.001 0.000 1.875 72 H HN -0.599 7.717 8.280 0.105 0.027 0.570 73 V N 0.756 120.724 119.914 0.090 0.000 2.759 73 V HA -0.326 3.982 4.120 0.149 -0.098 0.256 73 V C -0.202 175.938 176.094 0.077 0.000 1.080 73 V CA 2.003 64.368 62.300 0.108 0.000 1.101 73 V CB 0.241 32.119 31.823 0.091 0.000 0.698 73 V HN -0.859 7.352 8.190 0.036 0.000 0.477 74 D N -1.719 118.717 120.400 0.061 0.000 2.339 74 D HA 0.013 4.675 4.640 0.037 0.000 0.217 74 D C -0.789 175.537 176.300 0.043 0.000 1.050 74 D CA 1.489 55.515 54.000 0.044 0.000 0.856 74 D CB -0.358 40.461 40.800 0.032 0.000 0.922 74 D HN -0.167 8.208 8.370 0.060 0.031 0.518 75 D N -1.373 119.063 120.400 0.059 0.000 3.007 75 D HA 0.253 4.905 4.640 0.021 0.000 0.363 75 D C -0.555 175.759 176.300 0.022 0.000 1.474 75 D CA -0.331 53.693 54.000 0.040 0.000 0.767 75 D CB 0.164 41.000 40.800 0.059 0.000 1.227 75 D HN -0.439 7.911 8.370 0.079 0.068 0.471 76 M N 0.545 120.153 119.600 0.013 0.000 2.175 76 M HA 0.020 4.502 4.480 0.003 0.000 0.264 76 M C -1.307 174.964 176.300 -0.049 0.000 1.063 76 M CA 5.999 61.291 55.300 -0.014 0.000 1.119 76 M CB -1.871 30.707 32.600 -0.036 0.000 1.377 76 M HN 0.064 8.363 8.290 0.015 0.000 0.415 77 P HA -0.237 4.138 4.420 -0.075 0.000 0.215 77 P C 0.296 177.561 177.300 -0.057 0.000 1.153 77 P CA 3.139 66.204 63.100 -0.059 0.000 0.853 77 P CB -0.337 31.335 31.700 -0.047 0.000 0.788 78 N N -4.091 114.580 118.700 -0.049 0.000 2.135 78 N HA -0.190 4.519 4.740 -0.051 0.000 0.186 78 N C 2.228 177.692 175.510 -0.077 0.000 1.027 78 N CA 2.491 55.508 53.050 -0.056 0.000 0.849 78 N CB -0.158 38.299 38.487 -0.051 0.000 1.002 78 N HN -0.363 7.993 8.380 -0.040 0.000 0.425 79 A N -0.409 122.357 122.820 -0.090 0.000 1.940 79 A HA -0.202 4.019 4.320 -0.165 0.000 0.219 79 A C 1.252 178.787 177.584 -0.081 0.000 1.176 79 A CA 2.504 54.469 52.037 -0.120 0.000 0.631 79 A CB -0.115 18.820 19.000 -0.109 0.000 0.814 79 A HN -0.438 7.668 8.150 -0.073 0.000 0.446 80 L N -4.486 116.694 121.223 -0.072 0.000 2.700 80 L HA 0.282 4.588 4.340 -0.056 0.000 0.234 80 L C 0.895 177.723 176.870 -0.070 0.000 1.156 80 L CA -0.925 53.873 54.840 -0.070 0.000 0.946 80 L CB -0.311 41.689 42.059 -0.099 0.000 1.216 80 L HN -0.308 7.858 8.230 -0.073 0.019 0.493 81 S N 2.024 117.684 115.700 -0.065 0.000 2.368 81 S HA -0.305 4.118 4.470 -0.077 0.000 0.225 81 S C 1.202 175.768 174.600 -0.057 0.000 1.030 81 S CA 3.771 61.933 58.200 -0.064 0.000 0.999 81 S CB -0.594 62.576 63.200 -0.051 0.000 0.844 81 S HN -0.483 7.726 8.310 -0.064 0.062 0.459 82 A N 1.960 124.757 122.820 -0.037 0.000 1.898 82 A HA -0.183 4.123 4.320 -0.024 0.000 0.216 82 A C 1.773 179.352 177.584 -0.008 0.000 1.181 82 A CA 2.741 54.765 52.037 -0.021 0.000 0.620 82 A CB -1.002 17.993 19.000 -0.008 0.000 0.819 82 A HN 0.234 8.363 8.150 -0.036 0.000 0.442 83 L N -2.907 118.325 121.223 0.015 0.000 2.131 83 L HA -0.283 4.140 4.340 0.139 0.000 0.210 83 L C 2.069 179.005 176.870 0.110 0.000 1.092 83 L CA 2.198 57.097 54.840 0.099 0.000 0.759 83 L CB -0.343 41.765 42.059 0.083 0.000 0.903 83 L HN -0.216 8.015 8.230 0.001 0.000 0.435 84 S N 0.974 116.651 115.700 -0.037 0.000 2.368 84 S HA -0.349 4.049 4.470 -0.120 0.000 0.224 84 S C 1.733 176.196 174.600 -0.229 0.000 1.029 84 S CA 4.073 62.197 58.200 -0.126 0.000 0.988 84 S CB -0.301 62.801 63.200 -0.164 0.000 0.838 84 S HN 0.015 8.179 8.310 -0.058 0.112 0.462 85 D N 2.067 122.313 120.400 -0.257 0.000 2.117 85 D HA -0.227 3.828 4.640 -0.974 0.000 0.197 85 D C 2.258 178.358 176.300 -0.333 0.000 0.987 85 D CA 3.241 56.953 54.000 -0.481 0.000 0.829 85 D CB -0.271 40.423 40.800 -0.177 0.000 0.961 85 D HN -0.479 7.790 8.370 -0.169 0.000 0.460 86 L N 0.309 121.458 121.223 -0.123 0.000 1.989 86 L HA -0.400 3.890 4.340 -0.084 0.000 0.211 86 L C 1.416 178.209 176.870 -0.129 0.000 1.071 86 L CA 3.539 58.320 54.840 -0.099 0.000 0.749 86 L CB -0.108 41.899 42.059 -0.087 0.000 0.890 86 L HN -0.232 7.955 8.230 -0.071 0.000 0.431 87 H N -2.395 116.632 119.070 -0.071 0.000 2.423 87 H HA -0.282 4.300 4.556 0.043 0.000 0.297 87 H C 1.908 177.209 175.328 -0.046 0.000 1.075 87 H CA 4.547 60.607 56.048 0.020 0.000 1.342 87 H CB -0.314 29.559 29.762 0.184 0.000 1.395 87 H HN -0.225 8.167 8.280 0.188 0.000 0.530 88 A N -1.019 121.666 122.820 -0.225 0.000 1.850 88 A HA -0.150 3.650 4.320 -0.866 0.000 0.212 88 A C 1.844 179.199 177.584 -0.381 0.000 1.208 88 A CA 2.459 54.040 52.037 -0.761 0.000 0.609 88 A CB -0.377 17.878 19.000 -1.242 0.000 0.860 88 A HN -0.388 7.594 8.150 -0.281 0.000 0.448 89 H N -1.876 117.046 119.070 -0.247 0.000 2.333 89 H HA -0.209 4.270 4.556 -0.128 0.000 0.302 89 H C 2.093 177.386 175.328 -0.058 0.000 1.075 89 H CA 2.377 58.347 56.048 -0.130 0.000 1.348 89 H CB 0.453 30.155 29.762 -0.100 0.000 1.393 89 H HN -0.178 7.834 8.280 -0.446 0.000 0.509 90 K N -0.936 119.501 120.400 0.062 0.000 2.078 90 K HA -0.069 4.270 4.320 0.030 0.000 0.203 90 K C 1.290 177.896 176.600 0.011 0.000 1.043 90 K CA 2.384 58.683 56.287 0.020 0.000 0.960 90 K CB 0.924 33.414 32.500 -0.016 0.000 0.761 90 K HN -0.683 7.579 8.250 0.020 0.000 0.448 91 L N -4.402 116.820 121.223 -0.002 0.000 2.375 91 L HA -0.117 4.226 4.340 0.005 0.000 0.215 91 L C -0.016 176.952 176.870 0.164 0.000 1.108 91 L CA 0.332 55.188 54.840 0.026 0.000 0.830 91 L CB 0.625 42.642 42.059 -0.069 0.000 0.959 91 L HN -0.513 7.702 8.230 -0.025 0.000 0.457 92 R N -5.180 115.443 120.500 0.205 0.000 3.422 92 R HA -0.415 4.362 4.340 0.494 -0.141 0.267 92 R C -0.748 175.820 176.300 0.448 0.000 1.074 92 R CA 0.336 56.655 56.100 0.365 0.000 0.718 92 R CB -2.939 27.516 30.300 0.260 0.000 1.157 92 R HN -0.659 7.698 8.270 0.146 0.000 0.440 93 V N -1.082 119.081 119.914 0.415 0.000 2.485 93 V HA -0.280 3.953 4.120 0.187 0.000 0.287 93 V C 0.252 176.524 176.094 0.296 0.000 1.022 93 V CA 0.900 63.334 62.300 0.223 0.000 1.067 93 V CB 0.131 31.927 31.823 -0.046 0.000 0.967 93 V HN -0.329 8.087 8.190 0.377 0.000 0.479 94 D N 10.487 131.012 120.400 0.208 0.000 2.493 94 D HA -0.056 4.608 4.640 0.039 0.000 0.240 94 D C -0.181 176.193 176.300 0.124 0.000 1.142 94 D CA -0.740 53.327 54.000 0.111 0.000 0.872 94 D CB 0.938 41.816 40.800 0.130 0.000 1.173 94 D HN -0.275 8.281 8.370 0.310 0.000 0.467 95 P HA -0.103 4.650 4.420 0.555 0.000 0.218 95 P C 1.484 178.910 177.300 0.209 0.000 1.148 95 P CA 1.728 64.986 63.100 0.265 0.000 0.822 95 P CB 0.488 32.234 31.700 0.076 0.000 0.784 96 V N -0.856 119.102 119.914 0.072 0.000 2.453 96 V HA -0.580 3.551 4.120 0.017 0.000 0.252 96 V C 1.572 177.649 176.094 -0.029 0.000 1.068 96 V CA 3.680 65.990 62.300 0.016 0.000 1.070 96 V CB -0.458 31.358 31.823 -0.011 0.000 0.664 96 V HN -0.499 7.929 8.190 0.046 -0.210 0.461 97 N N -1.057 117.598 118.700 -0.076 0.000 2.331 97 N HA -0.221 4.411 4.740 -0.179 0.000 0.180 97 N C 1.704 177.039 175.510 -0.292 0.000 1.019 97 N CA 2.483 55.401 53.050 -0.220 0.000 0.881 97 N CB -0.191 38.107 38.487 -0.315 0.000 0.972 97 N HN -0.306 8.011 8.380 -0.050 0.033 0.435 98 F N -1.018 118.889 119.950 -0.072 0.000 2.216 98 F HA -0.326 4.156 4.527 -0.075 0.000 0.300 98 F C 1.827 177.586 175.800 -0.068 0.000 1.085 98 F CA 3.860 61.815 58.000 -0.075 0.000 1.326 98 F CB -0.625 38.326 39.000 -0.081 0.000 1.027 98 F HN -0.536 7.787 8.300 0.067 0.017 0.497 99 K N -0.690 119.754 120.400 0.074 0.000 2.097 99 K HA -0.334 4.017 4.320 0.052 0.000 0.205 99 K C 1.863 178.434 176.600 -0.049 0.000 1.050 99 K CA 3.574 59.869 56.287 0.014 0.000 0.938 99 K CB -0.345 32.139 32.500 -0.025 0.000 0.718 99 K HN -0.634 7.651 8.250 0.074 0.009 0.442 100 L N -1.955 119.162 121.223 -0.175 0.000 2.027 100 L HA -0.279 3.803 4.340 -0.429 0.000 0.206 100 L C 1.991 178.828 176.870 -0.055 0.000 1.074 100 L CA 3.016 57.665 54.840 -0.317 0.000 0.745 100 L CB -0.544 41.187 42.059 -0.548 0.000 0.898 100 L HN -0.891 7.136 8.230 -0.186 0.091 0.433 101 L N -1.080 120.111 121.223 -0.053 0.000 2.093 101 L HA -0.278 4.062 4.340 0.002 0.000 0.208 101 L C 1.792 178.694 176.870 0.053 0.000 1.085 101 L CA 2.632 57.469 54.840 -0.006 0.000 0.755 101 L CB -0.691 41.340 42.059 -0.047 0.000 0.904 101 L HN -0.353 7.817 8.230 -0.099 0.000 0.435 102 S N -0.554 115.192 115.700 0.076 0.000 2.359 102 S HA -0.404 4.129 4.470 0.106 0.000 0.224 102 S C 2.150 176.839 174.600 0.147 0.000 1.035 102 S CA 3.803 62.069 58.200 0.111 0.000 1.018 102 S CB -0.793 62.471 63.200 0.107 0.000 0.876 102 S HN -0.109 8.240 8.310 0.066 0.000 0.448 103 H N 3.676 122.787 119.070 0.068 0.000 2.319 103 H HA -0.307 4.320 4.556 0.118 0.000 0.299 103 H C 2.038 177.429 175.328 0.105 0.000 1.092 103 H CA 3.782 59.890 56.048 0.101 0.000 1.302 103 H CB -0.174 29.649 29.762 0.102 0.000 1.373 103 H HN -0.356 8.058 8.280 0.224 0.000 0.497 104 C N -1.077 118.206 119.300 -0.028 0.000 2.422 104 C HA -0.375 3.948 4.460 -0.228 0.000 0.279 104 C C 1.854 176.797 174.990 -0.078 0.000 1.305 104 C CA 5.280 64.240 59.018 -0.098 0.000 1.757 104 C CB -0.730 27.023 27.740 0.022 0.000 1.962 104 C HN -0.381 7.917 8.230 0.114 0.000 0.499 105 L N 0.401 121.626 121.223 0.004 0.000 2.056 105 L HA -0.403 3.973 4.340 0.061 0.000 0.207 105 L C 2.100 178.993 176.870 0.038 0.000 1.078 105 L CA 3.534 58.411 54.840 0.061 0.000 0.749 105 L CB -0.418 41.724 42.059 0.138 0.000 0.901 105 L HN -0.007 8.243 8.230 0.034 0.000 0.433 106 L N -1.858 119.382 121.223 0.028 0.000 2.046 106 L HA -0.412 4.007 4.340 0.133 0.000 0.208 106 L C 2.237 178.964 176.870 -0.237 0.000 1.077 106 L CA 3.377 58.232 54.840 0.024 0.000 0.747 106 L CB -0.558 41.573 42.059 0.120 0.000 0.896 106 L HN -0.434 7.821 8.230 0.041 0.000 0.432 107 V N -0.790 118.945 119.914 -0.298 0.000 2.343 107 V HA -0.576 3.291 4.120 -0.420 0.000 0.247 107 V C 1.843 177.742 176.094 -0.326 0.000 1.051 107 V CA 4.730 66.811 62.300 -0.365 0.000 1.036 107 V CB -0.285 31.319 31.823 -0.365 0.000 0.654 107 V HN 0.055 8.062 8.190 -0.305 0.000 0.451 108 T N 1.900 116.322 114.554 -0.220 0.000 2.746 108 T HA -0.359 3.887 4.350 -0.173 0.000 0.267 108 T C 1.864 176.424 174.700 -0.234 0.000 1.039 108 T CA 4.608 66.602 62.100 -0.177 0.000 1.142 108 T CB 0.041 68.852 68.868 -0.094 0.000 0.866 108 T HN -0.512 7.623 8.240 -0.176 0.000 0.444 109 L N -0.196 120.903 121.223 -0.206 0.000 2.046 109 L HA -0.368 3.886 4.340 -0.143 0.000 0.208 109 L C 1.631 178.281 176.870 -0.366 0.000 1.077 109 L CA 3.012 57.750 54.840 -0.170 0.000 0.747 109 L CB -0.505 41.584 42.059 0.051 0.000 0.896 109 L HN -0.384 7.756 8.230 -0.150 0.000 0.432 110 A N -1.727 120.611 122.820 -0.804 0.000 1.933 110 A HA -0.342 3.300 4.320 -1.128 0.000 0.218 110 A C 1.346 178.619 177.584 -0.518 0.000 1.175 110 A CA 2.702 54.093 52.037 -1.076 0.000 0.628 110 A CB -0.653 17.426 19.000 -1.534 0.000 0.814 110 A HN -0.219 7.419 8.150 -0.853 0.000 0.444 111 A N -4.977 117.572 122.820 -0.452 0.000 2.119 111 A HA -0.167 3.930 4.320 -0.371 0.000 0.217 111 A C 1.050 178.315 177.584 -0.532 0.000 1.153 111 A CA 2.100 53.874 52.037 -0.439 0.000 0.692 111 A CB -0.029 18.699 19.000 -0.453 0.000 0.799 111 A HN -0.318 7.562 8.150 -0.450 0.000 0.458 112 H N -5.414 113.434 119.070 -0.369 0.000 2.855 112 H HA 0.141 4.521 4.556 -0.293 0.000 0.259 112 H C 0.154 175.367 175.328 -0.192 0.000 0.972 112 H CA 1.089 56.927 56.048 -0.350 0.000 1.213 112 H CB 3.022 32.362 29.762 -0.704 0.000 1.451 112 H HN -0.656 7.299 8.280 -0.293 0.149 0.484 113 L N 0.914 122.106 121.223 -0.053 0.000 2.637 113 L HA 0.570 4.921 4.340 0.018 0.000 0.241 113 L C -2.282 174.608 176.870 0.034 0.000 1.398 113 L CA -2.628 52.221 54.840 0.015 0.000 0.895 113 L CB 0.419 42.517 42.059 0.065 0.000 1.183 113 L HN -0.195 7.970 8.230 -0.110 0.000 0.497 114 P HA -0.164 4.275 4.420 0.033 0.000 0.215 114 P C 1.204 178.545 177.300 0.068 0.000 1.153 114 P CA 2.188 65.303 63.100 0.025 0.000 0.853 114 P CB 0.043 31.735 31.700 -0.013 0.000 0.788 115 A N -2.347 120.503 122.820 0.050 0.000 1.969 115 A HA -0.110 4.238 4.320 0.047 0.000 0.218 115 A C 1.067 178.693 177.584 0.070 0.000 1.169 115 A CA 1.931 53.998 52.037 0.051 0.000 0.635 115 A CB -0.477 18.543 19.000 0.033 0.000 0.810 115 A HN 0.193 8.364 8.150 0.035 0.000 0.445 116 E N -3.078 117.177 120.200 0.093 0.000 2.318 116 E HA -0.021 4.370 4.350 0.069 0.000 0.193 116 E C 1.192 177.873 176.600 0.135 0.000 0.998 116 E CA 0.983 57.443 56.400 0.099 0.000 0.859 116 E CB 0.480 30.240 29.700 0.099 0.000 0.812 116 E HN -0.610 7.788 8.360 0.095 0.020 0.492 117 F N 1.570 121.528 119.950 0.014 0.000 2.733 117 F HA 0.080 4.625 4.527 0.030 0.000 0.344 117 F C -0.945 174.881 175.800 0.045 0.000 1.179 117 F CA -1.279 56.732 58.000 0.018 0.000 1.316 117 F CB -0.786 38.199 39.000 -0.026 0.000 1.577 117 F HN -0.822 7.643 8.300 0.275 0.000 0.591 118 T N 0.385 114.916 114.554 -0.039 0.000 2.766 118 T HA 0.298 4.657 4.350 0.015 0.000 0.295 118 T C -0.685 173.945 174.700 -0.117 0.000 1.024 118 T CA -2.423 59.654 62.100 -0.037 0.000 1.018 118 T CB 0.241 69.098 68.868 -0.020 0.000 1.002 118 T HN -0.528 7.627 8.240 -0.025 0.071 0.532 119 P HA -0.155 4.222 4.420 -0.072 0.000 0.215 119 P C 1.324 178.562 177.300 -0.103 0.000 1.153 119 P CA 2.946 66.002 63.100 -0.074 0.000 0.853 119 P CB -0.271 31.403 31.700 -0.043 0.000 0.788 120 A N -3.479 119.297 122.820 -0.073 0.000 1.902 120 A HA -0.123 4.159 4.320 -0.063 0.000 0.217 120 A C 2.505 180.048 177.584 -0.068 0.000 1.181 120 A CA 2.804 54.804 52.037 -0.062 0.000 0.623 120 A CB -0.724 18.253 19.000 -0.038 0.000 0.818 120 A HN 0.178 8.294 8.150 -0.057 0.000 0.443 121 V N -1.734 118.127 119.914 -0.087 0.000 2.548 121 V HA -0.603 3.490 4.120 -0.045 0.000 0.249 121 V C 1.101 177.116 176.094 -0.132 0.000 1.055 121 V CA 4.380 66.630 62.300 -0.085 0.000 1.065 121 V CB -0.024 31.757 31.823 -0.069 0.000 0.681 121 V HN -0.615 7.519 8.190 -0.094 0.000 0.462 122 H N 1.233 120.023 119.070 -0.467 0.000 2.290 122 H HA -0.486 3.619 4.556 -0.753 0.000 0.298 122 H C 1.444 176.652 175.328 -0.198 0.000 1.087 122 H CA 3.739 59.429 56.048 -0.596 0.000 1.291 122 H CB 0.443 29.728 29.762 -0.795 0.000 1.369 122 H HN 0.122 8.226 8.280 -0.292 0.000 0.492 123 A N -2.288 120.492 122.820 -0.066 0.000 1.908 123 A HA -0.396 3.881 4.320 -0.071 0.000 0.218 123 A C 2.324 179.924 177.584 0.027 0.000 1.181 123 A CA 3.216 55.220 52.037 -0.054 0.000 0.627 123 A CB -0.870 18.078 19.000 -0.087 0.000 0.818 123 A HN -0.149 7.932 8.150 -0.115 0.000 0.445 124 S N -0.326 115.387 115.700 0.022 0.000 2.356 124 S HA -0.248 4.378 4.470 0.051 -0.126 0.223 124 S C 2.158 176.827 174.600 0.115 0.000 1.032 124 S CA 3.769 61.999 58.200 0.050 0.000 1.005 124 S CB -0.409 62.802 63.200 0.019 0.000 0.867 124 S HN -0.580 7.727 8.310 -0.004 0.000 0.449 125 L N 1.018 122.317 121.223 0.127 0.000 2.093 125 L HA -0.402 4.077 4.340 0.230 0.000 0.208 125 L C 1.659 178.691 176.870 0.270 0.000 1.085 125 L CA 3.560 58.530 54.840 0.217 0.000 0.755 125 L CB -0.323 41.870 42.059 0.224 0.000 0.904 125 L HN -0.023 8.262 8.230 0.090 0.000 0.435 126 D N -0.694 119.843 120.400 0.228 0.000 2.117 126 D HA -0.312 4.459 4.640 0.218 0.000 0.197 126 D C 2.237 178.622 176.300 0.141 0.000 0.987 126 D CA 3.821 57.942 54.000 0.202 0.000 0.829 126 D CB 0.081 40.997 40.800 0.193 0.000 0.961 126 D HN -0.194 8.306 8.370 0.217 0.000 0.460 127 K N -0.853 119.621 120.400 0.123 0.000 2.097 127 K HA -0.324 4.030 4.320 0.057 0.000 0.206 127 K C 2.275 178.939 176.600 0.106 0.000 1.049 127 K CA 3.094 59.435 56.287 0.090 0.000 0.933 127 K CB -0.087 32.459 32.500 0.076 0.000 0.717 127 K HN -0.431 7.891 8.250 0.120 0.000 0.442 128 F N 1.535 121.494 119.950 0.016 0.000 2.102 128 F HA -0.356 4.163 4.527 -0.014 0.000 0.298 128 F C 1.256 177.053 175.800 -0.006 0.000 1.105 128 F CA 3.510 61.509 58.000 -0.002 0.000 1.239 128 F CB 0.089 39.087 39.000 -0.002 0.000 0.991 128 F HN -0.394 8.095 8.300 0.315 0.000 0.474 129 L N -2.355 118.843 121.223 -0.041 0.000 2.141 129 L HA -0.440 3.680 4.340 -0.368 0.000 0.209 129 L C 1.994 178.779 176.870 -0.143 0.000 1.094 129 L CA 2.608 57.358 54.840 -0.151 0.000 0.763 129 L CB -0.726 41.371 42.059 0.063 0.000 0.908 129 L HN 0.049 8.392 8.230 0.188 0.000 0.437 130 A N -0.650 122.130 122.820 -0.066 0.000 1.930 130 A HA -0.337 3.952 4.320 -0.052 0.000 0.217 130 A C 2.023 179.531 177.584 -0.127 0.000 1.175 130 A CA 3.137 55.135 52.037 -0.064 0.000 0.627 130 A CB -0.887 18.102 19.000 -0.018 0.000 0.815 130 A HN 0.065 8.207 8.150 -0.014 0.000 0.443 131 S N -0.237 115.367 115.700 -0.160 0.000 2.368 131 S HA -0.261 4.128 4.470 -0.134 0.000 0.224 131 S C 2.193 176.636 174.600 -0.262 0.000 1.029 131 S CA 3.636 61.728 58.200 -0.180 0.000 0.988 131 S CB -0.546 62.565 63.200 -0.149 0.000 0.838 131 S HN -0.307 7.831 8.310 -0.150 0.082 0.462 132 V N 2.216 121.890 119.914 -0.400 0.000 2.343 132 V HA -0.571 3.329 4.120 -0.367 0.000 0.247 132 V C 1.727 177.627 176.094 -0.325 0.000 1.051 132 V CA 4.643 66.702 62.300 -0.401 0.000 1.036 132 V CB -0.288 31.225 31.823 -0.517 0.000 0.654 132 V HN 0.005 7.895 8.190 -0.499 0.000 0.451 133 S N -0.232 115.298 115.700 -0.282 0.000 2.368 133 S HA -0.251 3.924 4.470 -0.492 0.000 0.225 133 S C 2.511 176.876 174.600 -0.392 0.000 1.030 133 S CA 3.853 61.845 58.200 -0.347 0.000 0.999 133 S CB -0.702 62.413 63.200 -0.142 0.000 0.844 133 S HN -0.055 8.109 8.310 -0.243 0.000 0.459 134 T N 5.860 120.265 114.554 -0.248 0.000 2.684 134 T HA -0.319 3.923 4.350 -0.181 0.000 0.267 134 T C 2.486 177.058 174.700 -0.213 0.000 1.036 134 T CA 4.550 66.533 62.100 -0.194 0.000 1.148 134 T CB -0.005 68.785 68.868 -0.130 0.000 0.863 134 T HN -0.313 7.800 8.240 -0.211 0.000 0.436 135 V N 2.144 121.924 119.914 -0.224 0.000 2.343 135 V HA -0.403 3.620 4.120 -0.161 0.000 0.247 135 V C 1.619 177.556 176.094 -0.262 0.000 1.051 135 V CA 4.054 66.232 62.300 -0.204 0.000 1.036 135 V CB -0.066 31.648 31.823 -0.182 0.000 0.654 135 V HN -0.530 7.523 8.190 -0.228 0.000 0.451 136 L N -5.055 115.929 121.223 -0.397 0.000 2.465 136 L HA -0.088 4.044 4.340 -0.346 0.000 0.224 136 L C 1.287 177.842 176.870 -0.525 0.000 1.145 136 L CA 1.632 56.169 54.840 -0.504 0.000 0.834 136 L CB -0.102 41.505 42.059 -0.753 0.000 0.944 136 L HN -0.470 7.421 8.230 -0.436 0.077 0.451 137 T N -8.002 106.286 114.554 -0.443 0.000 3.174 137 T HA 0.243 4.575 4.350 -0.030 0.000 0.269 137 T C 0.619 175.309 174.700 -0.016 0.000 1.017 137 T CA -1.102 60.895 62.100 -0.172 0.000 0.899 137 T CB 0.576 69.331 68.868 -0.189 0.000 1.077 137 T HN -0.559 7.277 8.240 -0.420 0.152 0.552 138 S N 1.401 117.045 115.700 -0.092 0.000 2.558 138 S HA -0.055 4.406 4.470 -0.015 0.000 0.217 138 S C 0.280 174.868 174.600 -0.020 0.000 0.975 138 S CA 2.016 60.189 58.200 -0.046 0.000 0.912 138 S CB 0.175 63.330 63.200 -0.075 0.000 0.776 138 S HN -0.424 7.737 8.310 -0.154 0.057 0.526 139 K N 0.723 121.076 120.400 -0.079 0.000 2.498 139 K HA 0.174 4.491 4.320 -0.005 0.000 0.207 139 K C -1.638 174.923 176.600 -0.066 0.000 1.033 139 K CA -1.076 55.154 56.287 -0.094 0.000 1.138 139 K CB -0.801 31.522 32.500 -0.294 0.000 0.860 139 K HN -0.282 7.843 8.250 -0.130 0.047 0.490 140 Y N 0.348 120.686 120.300 0.064 0.000 2.402 140 Y HA -0.190 4.453 4.550 0.155 0.000 0.333 140 Y C -0.254 175.702 175.900 0.093 0.000 1.076 140 Y CA 1.651 59.812 58.100 0.101 0.000 1.299 140 Y CB 0.328 38.826 38.460 0.064 0.000 1.197 140 Y HN -0.439 7.970 8.280 0.214 0.000 0.517 141 R N 0.000 120.634 120.500 0.223 0.000 2.786 141 R HA 0.000 4.404 4.340 0.107 0.000 0.208 141 R CA 0.000 56.169 56.100 0.114 0.000 0.921 141 R CB 0.000 30.317 30.300 0.028 0.000 0.687 141 R HN 0.000 8.416 8.270 0.243 0.000 0.535