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 1j7y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEAYE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGQGK 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 L N 2.173 123.411 121.223 0.024 0.000 2.276 2 L HA 0.499 4.844 4.340 0.008 0.000 0.286 2 L C 0.632 177.517 176.870 0.026 0.000 1.061 2 L CA -0.373 54.491 54.840 0.039 0.000 0.807 2 L CB 1.508 43.610 42.059 0.072 0.000 1.177 2 L HN 0.860 9.090 8.230 -0.000 0.000 0.429 3 S N 2.920 118.631 115.700 0.019 0.000 2.634 3 S HA 0.355 4.830 4.470 0.008 0.000 0.261 3 S C -1.911 172.695 174.600 0.009 0.000 1.271 3 S CA -1.140 57.066 58.200 0.010 0.000 0.985 3 S CB 0.982 64.185 63.200 0.004 0.000 0.968 3 S HN 0.384 8.694 8.310 -0.000 0.000 0.568 4 P HA -0.001 4.419 4.420 -0.000 0.000 0.216 4 P C 1.482 178.781 177.300 -0.001 0.000 1.150 4 P CA 1.795 64.896 63.100 0.002 0.000 0.837 4 P CB -0.257 31.444 31.700 0.001 0.000 0.786 5 A N -0.262 122.556 122.820 -0.002 0.000 1.930 5 A HA -0.190 4.135 4.320 0.008 0.000 0.217 5 A C 2.004 179.585 177.584 -0.006 0.000 1.175 5 A CA 1.785 53.819 52.037 -0.005 0.000 0.627 5 A CB -1.288 17.709 19.000 -0.006 0.000 0.815 5 A HN 0.076 8.226 8.150 -0.000 0.000 0.443 6 D N 0.036 120.436 120.400 -0.000 0.000 2.097 6 D HA -0.131 4.514 4.640 0.008 0.000 0.195 6 D C 1.903 178.194 176.300 -0.015 0.000 0.989 6 D CA 1.429 55.431 54.000 0.004 0.000 0.827 6 D CB -0.257 40.558 40.800 0.025 0.000 0.966 6 D HN 0.482 8.852 8.370 -0.000 0.000 0.456 7 K N 0.065 120.458 120.400 -0.011 0.000 2.057 7 K HA -0.074 4.251 4.320 0.008 0.000 0.207 7 K C 2.199 178.771 176.600 -0.047 0.000 1.049 7 K CA 1.196 57.462 56.287 -0.035 0.000 0.931 7 K CB -0.164 32.330 32.500 -0.012 0.000 0.714 7 K HN 0.036 8.286 8.250 -0.000 0.000 0.440 8 T N 1.405 115.944 114.554 -0.025 0.000 2.708 8 T HA -0.109 4.246 4.350 0.008 0.000 0.266 8 T C 1.577 176.266 174.700 -0.018 0.000 1.037 8 T CA 1.328 63.417 62.100 -0.018 0.000 1.146 8 T CB -0.254 68.608 68.868 -0.009 0.000 0.865 8 T HN 0.200 8.440 8.240 -0.000 0.000 0.435 9 N N 0.892 119.580 118.700 -0.018 0.000 2.084 9 N HA -0.069 4.675 4.740 0.008 0.000 0.190 9 N C 1.997 177.497 175.510 -0.016 0.000 1.030 9 N CA 0.831 53.876 53.050 -0.010 0.000 0.849 9 N CB -0.778 37.704 38.487 -0.009 0.000 1.012 9 N HN 0.201 8.581 8.380 -0.000 0.000 0.423 10 V N 1.691 121.560 119.914 -0.074 0.000 2.295 10 V HA -0.205 3.919 4.120 0.008 0.000 0.246 10 V C 2.161 178.198 176.094 -0.094 0.000 1.049 10 V CA 1.534 63.734 62.300 -0.167 0.000 1.024 10 V CB -0.380 31.168 31.823 -0.460 0.000 0.648 10 V HN 0.317 8.507 8.190 -0.000 0.000 0.447 11 K N 0.283 120.635 120.400 -0.078 0.000 2.097 11 K HA -0.123 4.202 4.320 0.008 0.000 0.206 11 K C 2.299 178.930 176.600 0.052 0.000 1.049 11 K CA 1.459 57.743 56.287 -0.004 0.000 0.933 11 K CB -0.417 32.072 32.500 -0.017 0.000 0.717 11 K HN 0.482 8.732 8.250 -0.000 0.000 0.442 12 A N 1.576 124.417 122.820 0.036 0.000 1.873 12 A HA -0.104 4.221 4.320 0.008 0.000 0.215 12 A C 2.388 180.019 177.584 0.078 0.000 1.186 12 A CA 1.825 53.890 52.037 0.047 0.000 0.616 12 A CB -0.713 18.308 19.000 0.035 0.000 0.823 12 A HN 0.324 8.474 8.150 -0.000 0.000 0.442 13 A N -1.553 121.329 122.820 0.104 0.000 1.855 13 A HA -0.179 4.146 4.320 0.008 0.000 0.215 13 A C 2.181 179.885 177.584 0.200 0.000 1.191 13 A CA 1.316 53.447 52.037 0.155 0.000 0.613 13 A CB -0.996 18.120 19.000 0.194 0.000 0.829 13 A HN 0.813 8.963 8.150 -0.000 0.000 0.442 14 W N 0.713 122.016 121.300 0.006 0.000 2.374 14 W HA -0.127 4.537 4.660 0.006 0.000 0.288 14 W C 2.088 178.619 176.519 0.020 0.000 1.218 14 W CA 1.253 58.609 57.345 0.018 0.000 1.245 14 W CB -0.223 29.216 29.460 -0.035 0.000 1.126 14 W HN 0.418 8.598 8.180 -0.000 0.000 0.545 15 G N 0.482 109.347 108.800 0.108 0.000 2.422 15 G HA2 -0.267 3.698 3.960 0.008 0.000 0.218 15 G HA3 -0.267 3.698 3.960 0.008 0.000 0.218 15 G C 1.622 176.499 174.900 -0.039 0.000 1.146 15 G CA 0.632 45.743 45.100 0.019 0.000 0.769 15 G HN 0.030 8.320 8.290 -0.000 0.000 0.547 16 K N 0.304 120.700 120.400 -0.008 0.000 2.217 16 K HA 0.045 4.370 4.320 0.008 0.000 0.202 16 K C 2.632 179.211 176.600 -0.034 0.000 1.051 16 K CA 0.446 56.733 56.287 -0.001 0.000 0.952 16 K CB -0.325 32.202 32.500 0.044 0.000 0.736 16 K HN 0.258 8.508 8.250 -0.000 0.000 0.453 17 V N 0.440 120.276 119.914 -0.130 0.000 2.287 17 V HA -0.226 3.899 4.120 0.008 0.000 0.248 17 V C 1.841 177.737 176.094 -0.330 0.000 1.053 17 V CA 1.796 63.939 62.300 -0.262 0.000 1.027 17 V CB -1.100 30.331 31.823 -0.653 0.000 0.646 17 V HN 0.646 8.836 8.190 -0.000 0.000 0.447 18 G N 0.152 108.739 108.800 -0.355 0.000 2.651 18 G HA2 -0.373 3.592 3.960 0.008 0.000 0.315 18 G HA3 -0.373 3.592 3.960 0.008 0.000 0.315 18 G C 1.109 175.809 174.900 -0.333 0.000 1.258 18 G CA 0.818 45.754 45.100 -0.274 0.000 1.002 18 G HN 1.222 9.512 8.290 -0.000 0.000 0.551 19 A N -1.085 121.532 122.820 -0.339 0.000 2.209 19 A HA 0.174 4.499 4.320 0.008 0.000 0.212 19 A C 1.720 178.995 177.584 -0.515 0.000 1.158 19 A CA 1.860 53.669 52.037 -0.381 0.000 0.742 19 A CB -0.434 18.344 19.000 -0.369 0.000 0.790 19 A HN 0.701 8.851 8.150 -0.000 0.000 0.472 20 H N -0.876 117.894 119.070 -0.500 0.000 2.539 20 H HA 0.275 4.837 4.556 0.009 0.000 0.267 20 H C 2.243 177.015 175.328 -0.926 0.000 0.982 20 H CA 0.570 56.155 56.048 -0.771 0.000 1.146 20 H CB -0.098 28.931 29.762 -1.222 0.000 1.382 20 H HN 0.552 8.832 8.280 -0.000 0.000 0.577 21 A N 1.003 123.479 122.820 -0.574 0.000 1.903 21 A HA -0.191 4.134 4.320 0.008 0.000 0.219 21 A C 2.781 180.279 177.584 -0.144 0.000 1.191 21 A CA 1.896 53.670 52.037 -0.438 0.000 0.638 21 A CB -1.181 17.617 19.000 -0.337 0.000 0.823 21 A HN 0.462 8.612 8.150 -0.000 0.000 0.451 22 G N -0.808 107.933 108.800 -0.098 0.000 2.418 22 G HA2 -0.272 3.692 3.960 0.008 0.000 0.217 22 G HA3 -0.272 3.692 3.960 0.008 0.000 0.217 22 G C 1.496 176.406 174.900 0.016 0.000 1.158 22 G CA 1.156 46.256 45.100 0.001 0.000 0.771 22 G HN 0.713 9.003 8.290 -0.000 0.000 0.545 23 E N -0.615 119.556 120.200 -0.049 0.000 2.077 23 E HA -0.179 4.175 4.350 0.008 0.000 0.193 23 E C 2.141 178.843 176.600 0.171 0.000 0.989 23 E CA 0.904 57.321 56.400 0.028 0.000 0.800 23 E CB -0.209 29.486 29.700 -0.009 0.000 0.746 23 E HN 0.481 8.841 8.360 -0.000 0.000 0.452 24 Y N 0.157 120.425 120.300 -0.053 0.000 2.242 24 Y HA 0.027 4.584 4.550 0.010 0.000 0.291 24 Y C 2.531 178.474 175.900 0.073 0.000 1.137 24 Y CA 0.960 59.032 58.100 -0.045 0.000 1.181 24 Y CB -1.265 37.126 38.460 -0.114 0.000 0.989 24 Y HN 0.170 8.450 8.280 -0.000 0.000 0.527 25 G N -0.221 108.749 108.800 0.284 0.000 2.418 25 G HA2 -0.212 3.753 3.960 0.008 0.000 0.217 25 G HA3 -0.212 3.753 3.960 0.008 0.000 0.217 25 G C 1.972 177.043 174.900 0.285 0.000 1.158 25 G CA 1.257 46.535 45.100 0.296 0.000 0.771 25 G HN 0.449 8.739 8.290 -0.000 0.000 0.545 26 A N 0.652 123.595 122.820 0.205 0.000 1.902 26 A HA -0.022 4.302 4.320 0.008 0.000 0.217 26 A C 2.156 179.839 177.584 0.165 0.000 1.181 26 A CA 2.016 54.154 52.037 0.167 0.000 0.623 26 A CB -0.449 18.607 19.000 0.093 0.000 0.818 26 A HN 0.498 8.648 8.150 -0.000 0.000 0.443 27 E N -0.088 120.207 120.200 0.157 0.000 2.110 27 E HA -0.102 4.253 4.350 0.008 0.000 0.193 27 E C 2.090 178.735 176.600 0.075 0.000 0.988 27 E CA 0.988 57.465 56.400 0.129 0.000 0.804 27 E CB -0.262 29.530 29.700 0.152 0.000 0.745 27 E HN 0.529 8.889 8.360 -0.000 0.000 0.458 28 A N 0.123 122.986 122.820 0.072 0.000 1.902 28 A HA -0.186 4.138 4.320 0.008 0.000 0.217 28 A C 1.899 179.388 177.584 -0.158 0.000 1.181 28 A CA 1.408 53.424 52.037 -0.034 0.000 0.623 28 A CB -0.928 18.057 19.000 -0.026 0.000 0.818 28 A HN 0.444 8.594 8.150 -0.000 0.000 0.443 29 Y N -0.348 119.845 120.300 -0.178 0.000 2.200 29 Y HA -0.177 4.379 4.550 0.011 0.000 0.290 29 Y C 2.514 178.085 175.900 -0.548 0.000 1.137 29 Y CA 1.805 59.606 58.100 -0.498 0.000 1.163 29 Y CB -0.181 38.009 38.460 -0.451 0.000 0.988 29 Y HN 0.512 8.792 8.280 -0.000 0.000 0.518 30 E N 0.408 120.613 120.200 0.009 0.000 2.085 30 E HA -0.265 4.090 4.350 0.008 0.000 0.194 30 E C 2.217 178.857 176.600 0.066 0.000 0.994 30 E CA 1.357 57.839 56.400 0.136 0.000 0.801 30 E CB -0.049 29.757 29.700 0.176 0.000 0.743 30 E HN 0.415 8.775 8.360 -0.000 0.000 0.453 31 R N -0.059 120.438 120.500 -0.005 0.000 2.081 31 R HA -0.128 4.217 4.340 0.008 0.000 0.235 31 R C 2.565 178.842 176.300 -0.038 0.000 1.131 31 R CA 1.755 57.838 56.100 -0.029 0.000 0.960 31 R CB -0.335 29.933 30.300 -0.055 0.000 0.856 31 R HN 0.345 8.615 8.270 -0.000 0.000 0.436 32 M N 0.014 119.560 119.600 -0.089 0.000 2.117 32 M HA -0.155 4.330 4.480 0.008 0.000 0.262 32 M C 1.337 177.698 176.300 0.101 0.000 1.065 32 M CA 1.743 57.051 55.300 0.014 0.000 1.114 32 M CB -0.003 32.464 32.600 -0.222 0.000 1.361 32 M HN 0.026 8.316 8.290 -0.000 0.000 0.408 33 F N 0.635 120.651 119.950 0.110 0.000 2.171 33 F HA -0.153 4.380 4.527 0.010 0.000 0.300 33 F C 2.060 177.894 175.800 0.056 0.000 1.090 33 F CA 1.169 59.229 58.000 0.101 0.000 1.293 33 F CB -1.022 38.023 39.000 0.076 0.000 1.013 33 F HN 0.154 8.454 8.300 -0.000 0.000 0.486 34 L N -1.650 119.678 121.223 0.176 0.000 2.162 34 L HA -0.100 4.244 4.340 0.008 0.000 0.205 34 L C 2.386 179.220 176.870 -0.060 0.000 1.086 34 L CA 0.912 55.789 54.840 0.061 0.000 0.778 34 L CB -0.682 41.395 42.059 0.030 0.000 0.928 34 L HN -0.013 8.217 8.230 -0.000 0.000 0.446 35 S N -0.723 114.859 115.700 -0.197 0.000 2.414 35 S HA 0.051 4.526 4.470 0.008 0.000 0.227 35 S C 0.226 174.382 174.600 -0.741 0.000 1.022 35 S CA 0.804 58.663 58.200 -0.568 0.000 0.958 35 S CB 0.067 62.685 63.200 -0.969 0.000 0.797 35 S HN 0.158 8.468 8.310 -0.000 0.000 0.493 36 F N 0.556 120.557 119.950 0.086 0.000 2.564 36 F HA 0.414 4.943 4.527 0.003 0.000 0.361 36 F C -2.359 173.522 175.800 0.134 0.000 1.161 36 F CA -2.498 55.557 58.000 0.091 0.000 1.198 36 F CB 1.156 40.202 39.000 0.076 0.000 1.424 36 F HN -0.078 8.222 8.300 -0.000 0.000 0.517 37 P HA -0.148 4.272 4.420 -0.000 0.000 0.219 37 P C 1.796 179.219 177.300 0.203 0.000 1.146 37 P CA 1.590 64.805 63.100 0.192 0.000 0.808 37 P CB 0.029 31.798 31.700 0.115 0.000 0.779 38 T N -4.041 110.637 114.554 0.206 0.000 2.929 38 T HA -0.144 4.211 4.350 0.008 0.000 0.271 38 T C 1.644 176.482 174.700 0.231 0.000 1.085 38 T CA 1.771 63.972 62.100 0.169 0.000 1.125 38 T CB -1.697 67.256 68.868 0.142 0.000 0.874 38 T HN 0.208 8.448 8.240 -0.000 0.000 0.494 39 T N -0.310 114.455 114.554 0.352 0.000 3.072 39 T HA 0.095 4.450 4.350 0.008 0.000 0.266 39 T C 1.718 176.797 174.700 0.633 0.000 1.127 39 T CA 0.455 62.861 62.100 0.510 0.000 1.107 39 T CB -0.430 68.718 68.868 0.467 0.000 0.910 39 T HN 0.443 8.683 8.240 -0.000 0.000 0.513 40 K N 1.336 121.986 120.400 0.417 0.000 2.365 40 K HA -0.030 4.295 4.320 0.008 0.000 0.199 40 K C 2.543 179.222 176.600 0.131 0.000 1.045 40 K CA 1.369 57.773 56.287 0.196 0.000 0.962 40 K CB -0.365 32.144 32.500 0.016 0.000 0.759 40 K HN 0.672 8.922 8.250 -0.000 0.000 0.469 41 T N -1.533 113.043 114.554 0.038 0.000 2.897 41 T HA -0.177 4.178 4.350 0.008 0.000 0.271 41 T C 1.489 176.009 174.700 -0.299 0.000 1.084 41 T CA 1.008 63.002 62.100 -0.176 0.000 1.123 41 T CB -0.341 68.324 68.868 -0.338 0.000 0.865 41 T HN 0.192 8.432 8.240 -0.000 0.000 0.496 42 Y N 0.091 120.421 120.300 0.049 0.000 2.511 42 Y HA 0.415 4.970 4.550 0.008 0.000 0.279 42 Y C 0.392 176.015 175.900 -0.461 0.000 1.157 42 Y CA -0.848 57.137 58.100 -0.192 0.000 1.300 42 Y CB 0.063 38.355 38.460 -0.280 0.000 1.052 42 Y HN 0.239 8.519 8.280 -0.000 0.000 0.529 43 F N 0.505 120.459 119.950 0.008 0.000 2.577 43 F HA 0.350 4.882 4.527 0.008 0.000 0.342 43 F C -1.915 173.827 175.800 -0.097 0.000 1.479 43 F CA -2.237 55.637 58.000 -0.210 0.000 1.110 43 F CB 0.769 39.391 39.000 -0.630 0.000 1.306 43 F HN -0.135 8.165 8.300 -0.000 0.000 0.554 44 P HA -0.140 4.280 4.420 -0.000 0.000 0.229 44 P C 1.001 178.441 177.300 0.233 0.000 1.160 44 P CA 1.329 64.522 63.100 0.156 0.000 0.777 44 P CB -0.060 31.697 31.700 0.095 0.000 0.814 45 H N -2.750 116.395 119.070 0.125 0.000 2.539 45 H HA 0.246 4.806 4.556 0.008 0.000 0.269 45 H C -0.098 175.462 175.328 0.387 0.000 0.980 45 H CA -0.704 55.465 56.048 0.200 0.000 1.152 45 H CB -0.771 29.107 29.762 0.193 0.000 1.407 45 H HN -0.004 8.276 8.280 -0.000 0.000 0.564 46 F N 1.677 121.488 119.950 -0.232 0.000 2.470 46 F HA 0.259 4.791 4.527 0.008 0.000 0.329 46 F C 0.483 176.209 175.800 -0.124 0.000 1.072 46 F CA -1.963 55.914 58.000 -0.206 0.000 0.989 46 F CB 1.443 40.300 39.000 -0.238 0.000 1.193 46 F HN -0.029 8.271 8.300 -0.000 0.000 0.481 47 D N 2.716 123.130 120.400 0.024 0.000 2.325 47 D HA 0.176 4.821 4.640 0.008 0.000 0.251 47 D C 0.175 176.470 176.300 -0.009 0.000 1.196 47 D CA 0.150 54.142 54.000 -0.012 0.000 0.866 47 D CB 0.666 41.438 40.800 -0.047 0.000 1.101 47 D HN 0.513 8.883 8.370 -0.000 0.000 0.476 48 L N 2.974 124.182 121.223 -0.025 0.000 2.741 48 L HA 0.089 4.434 4.340 0.008 0.000 0.237 48 L C 1.126 178.005 176.870 0.015 0.000 1.178 48 L CA -0.367 54.439 54.840 -0.057 0.000 0.973 48 L CB -0.145 41.764 42.059 -0.251 0.000 1.255 48 L HN 0.288 8.518 8.230 -0.000 0.000 0.498 49 S N -1.800 113.913 115.700 0.021 0.000 2.593 49 S HA 0.042 4.516 4.470 0.008 0.000 0.269 49 S C 0.092 174.744 174.600 0.085 0.000 1.334 49 S CA -0.453 57.782 58.200 0.059 0.000 1.015 49 S CB 0.555 63.782 63.200 0.045 0.000 0.912 49 S HN 0.357 8.667 8.310 -0.000 0.000 0.541 50 H N 0.624 119.716 119.070 0.037 0.000 3.034 50 H HA 0.371 4.931 4.556 0.008 0.000 0.324 50 H C 1.595 176.941 175.328 0.029 0.000 1.015 50 H CA 1.666 57.739 56.048 0.043 0.000 1.429 50 H CB -0.265 29.517 29.762 0.035 0.000 1.429 50 H HN 1.212 9.492 8.280 -0.000 0.000 0.585 51 G N 2.968 111.448 108.800 -0.533 0.000 2.176 51 G HA2 -0.333 3.632 3.960 0.008 0.000 0.253 51 G HA3 -0.333 3.632 3.960 0.008 0.000 0.253 51 G C 0.511 175.313 174.900 -0.163 0.000 0.979 51 G CA 0.398 45.275 45.100 -0.370 0.000 0.641 51 G HN 0.959 9.249 8.290 -0.000 0.000 0.530 52 S N 0.518 116.152 115.700 -0.110 0.000 2.558 52 S HA 0.470 4.945 4.470 0.008 0.000 0.293 52 S C 1.895 176.428 174.600 -0.112 0.000 1.292 52 S CA 0.752 58.896 58.200 -0.094 0.000 1.063 52 S CB 0.965 64.121 63.200 -0.073 0.000 0.831 52 S HN 1.727 10.037 8.310 -0.000 0.000 0.499 53 A N 4.423 127.169 122.820 -0.124 0.000 2.015 53 A HA -0.077 4.248 4.320 0.008 0.000 0.219 53 A C 2.145 179.619 177.584 -0.183 0.000 1.163 53 A CA 1.481 53.443 52.037 -0.126 0.000 0.646 53 A CB -0.555 18.379 19.000 -0.110 0.000 0.806 53 A HN 0.959 9.109 8.150 -0.000 0.000 0.448 54 Q N -0.592 119.023 119.800 -0.308 0.000 2.079 54 Q HA -0.091 4.254 4.340 0.008 0.000 0.200 54 Q C 2.048 177.845 176.000 -0.338 0.000 0.974 54 Q CA 1.586 57.031 55.803 -0.596 0.000 0.840 54 Q CB -0.270 27.716 28.738 -1.253 0.000 0.898 54 Q HN 0.493 8.763 8.270 -0.000 0.000 0.430 55 V N 1.221 121.059 119.914 -0.127 0.000 2.453 55 V HA -0.223 3.901 4.120 0.008 0.000 0.247 55 V C 1.917 178.013 176.094 0.004 0.000 1.048 55 V CA 1.632 63.964 62.300 0.053 0.000 1.049 55 V CB -0.362 31.537 31.823 0.126 0.000 0.672 55 V HN 0.284 8.474 8.190 -0.000 0.000 0.457 56 K N 0.477 120.859 120.400 -0.030 0.000 2.097 56 K HA -0.087 4.238 4.320 0.008 0.000 0.206 56 K C 2.265 178.859 176.600 -0.009 0.000 1.049 56 K CA 1.434 57.711 56.287 -0.016 0.000 0.933 56 K CB -0.596 31.882 32.500 -0.037 0.000 0.717 56 K HN 0.540 8.790 8.250 -0.000 0.000 0.442 57 G N 1.277 110.058 108.800 -0.032 0.000 2.418 57 G HA2 -0.314 3.650 3.960 0.008 0.000 0.217 57 G HA3 -0.314 3.650 3.960 0.008 0.000 0.217 57 G C 1.522 176.443 174.900 0.036 0.000 1.158 57 G CA 0.779 45.874 45.100 -0.007 0.000 0.771 57 G HN 0.245 8.535 8.290 -0.000 0.000 0.545 58 Q N 0.683 120.508 119.800 0.042 0.000 2.079 58 Q HA 0.092 4.437 4.340 0.008 0.000 0.200 58 Q C 2.519 178.494 176.000 -0.041 0.000 0.974 58 Q CA 2.030 57.840 55.803 0.012 0.000 0.840 58 Q CB -0.908 27.807 28.738 -0.040 0.000 0.898 58 Q HN 0.286 8.556 8.270 -0.000 0.000 0.430 59 G N 0.430 109.223 108.800 -0.011 0.000 2.440 59 G HA2 -0.331 3.633 3.960 0.008 0.000 0.218 59 G HA3 -0.331 3.633 3.960 0.008 0.000 0.218 59 G C 1.491 176.475 174.900 0.141 0.000 1.154 59 G CA 1.159 46.330 45.100 0.119 0.000 0.767 59 G HN 0.400 8.690 8.290 -0.000 0.000 0.552 60 K N 0.806 121.261 120.400 0.091 0.000 2.057 60 K HA 0.018 4.343 4.320 0.008 0.000 0.206 60 K C 2.390 179.060 176.600 0.117 0.000 1.050 60 K CA 1.368 57.709 56.287 0.089 0.000 0.935 60 K CB -0.235 32.293 32.500 0.048 0.000 0.715 60 K HN 0.266 8.516 8.250 -0.000 0.000 0.439 61 K N -0.236 120.233 120.400 0.115 0.000 2.057 61 K HA -0.072 4.252 4.320 0.008 0.000 0.207 61 K C 1.976 178.678 176.600 0.170 0.000 1.049 61 K CA 1.466 57.831 56.287 0.131 0.000 0.931 61 K CB -0.135 32.442 32.500 0.128 0.000 0.714 61 K HN -0.039 8.211 8.250 -0.000 0.000 0.440 62 V N 1.384 121.418 119.914 0.201 0.000 2.358 62 V HA -0.236 3.888 4.120 0.008 0.000 0.246 62 V C 2.350 178.596 176.094 0.253 0.000 1.047 62 V CA 1.986 64.436 62.300 0.251 0.000 1.035 62 V CB -0.642 31.404 31.823 0.371 0.000 0.658 62 V HN 0.349 8.539 8.190 -0.000 0.000 0.452 63 A N 0.063 123.057 122.820 0.291 0.000 1.902 63 A HA -0.264 4.061 4.320 0.008 0.000 0.217 63 A C 1.979 179.787 177.584 0.374 0.000 1.181 63 A CA 2.104 54.385 52.037 0.406 0.000 0.623 63 A CB -0.671 18.535 19.000 0.343 0.000 0.818 63 A HN 0.535 8.685 8.150 -0.000 0.000 0.443 64 D N 0.113 120.661 120.400 0.247 0.000 2.144 64 D HA -0.065 4.580 4.640 0.008 0.000 0.199 64 D C 2.201 178.612 176.300 0.185 0.000 0.984 64 D CA 1.503 55.627 54.000 0.206 0.000 0.834 64 D CB -0.468 40.417 40.800 0.143 0.000 0.955 64 D HN 0.439 8.809 8.370 -0.000 0.000 0.465 65 A N 0.572 123.488 122.820 0.160 0.000 1.902 65 A HA -0.125 4.199 4.320 0.008 0.000 0.217 65 A C 2.367 180.003 177.584 0.086 0.000 1.181 65 A CA 0.941 53.048 52.037 0.117 0.000 0.623 65 A CB -0.751 18.316 19.000 0.111 0.000 0.818 65 A HN 0.219 8.369 8.150 -0.000 0.000 0.443 66 L N -0.862 120.404 121.223 0.072 0.000 2.093 66 L HA -0.132 4.213 4.340 0.008 0.000 0.208 66 L C 2.724 179.508 176.870 -0.143 0.000 1.085 66 L CA 1.595 56.377 54.840 -0.097 0.000 0.755 66 L CB -0.811 41.047 42.059 -0.335 0.000 0.904 66 L HN 0.326 8.556 8.230 -0.000 0.000 0.435 67 T N -0.635 114.006 114.554 0.144 0.000 2.746 67 T HA -0.183 4.172 4.350 0.008 0.000 0.267 67 T C 1.716 176.520 174.700 0.174 0.000 1.039 67 T CA 1.669 63.943 62.100 0.289 0.000 1.142 67 T CB -0.306 68.836 68.868 0.458 0.000 0.866 67 T HN 0.280 8.520 8.240 -0.000 0.000 0.444 68 N N 1.529 120.334 118.700 0.175 0.000 2.120 68 N HA -0.038 4.707 4.740 0.008 0.000 0.188 68 N C 1.917 177.580 175.510 0.255 0.000 1.024 68 N CA 1.586 54.769 53.050 0.223 0.000 0.852 68 N CB -0.498 38.083 38.487 0.157 0.000 1.003 68 N HN 0.355 8.735 8.380 -0.000 0.000 0.424 69 A N 0.019 122.932 122.820 0.155 0.000 1.902 69 A HA -0.055 4.270 4.320 0.008 0.000 0.217 69 A C 2.465 180.184 177.584 0.224 0.000 1.181 69 A CA 1.616 53.758 52.037 0.175 0.000 0.623 69 A CB -0.913 18.156 19.000 0.114 0.000 0.818 69 A HN 0.173 8.323 8.150 -0.000 0.000 0.443 70 V N -0.067 119.919 119.914 0.121 0.000 2.295 70 V HA -0.269 3.856 4.120 0.008 0.000 0.246 70 V C 3.036 179.135 176.094 0.008 0.000 1.049 70 V CA 1.968 64.246 62.300 -0.037 0.000 1.024 70 V CB -1.216 30.489 31.823 -0.197 0.000 0.648 70 V HN 0.612 8.802 8.190 -0.000 0.000 0.447 71 A N -1.435 121.406 122.820 0.034 0.000 2.019 71 A HA -0.188 4.137 4.320 0.008 0.000 0.219 71 A C 1.627 179.055 177.584 -0.260 0.000 1.164 71 A CA 1.409 53.394 52.037 -0.087 0.000 0.644 71 A CB -0.489 18.464 19.000 -0.078 0.000 0.805 71 A HN 0.743 8.893 8.150 -0.000 0.000 0.449 72 H N -1.469 117.628 119.070 0.045 0.000 2.505 72 H HA 0.206 4.766 4.556 0.008 0.000 0.260 72 H C 1.200 176.558 175.328 0.050 0.000 1.168 72 H CA 0.134 56.206 56.048 0.041 0.000 0.945 72 H CB 0.344 30.128 29.762 0.037 0.000 1.800 72 H HN 0.228 8.508 8.280 -0.000 0.000 0.586 73 V N 0.796 120.780 119.914 0.117 0.000 2.568 73 V HA -0.211 3.914 4.120 0.008 0.000 0.253 73 V C 1.233 177.386 176.094 0.099 0.000 1.072 73 V CA 1.995 64.373 62.300 0.130 0.000 1.084 73 V CB 0.048 31.926 31.823 0.090 0.000 0.676 73 V HN 0.429 8.619 8.190 -0.000 0.000 0.469 74 D N -0.326 120.118 120.400 0.074 0.000 2.349 74 D HA 0.048 4.693 4.640 0.008 0.000 0.215 74 D C 0.317 176.653 176.300 0.060 0.000 1.016 74 D CA 0.538 54.571 54.000 0.056 0.000 0.870 74 D CB 0.145 40.969 40.800 0.039 0.000 0.917 74 D HN 0.540 8.910 8.370 -0.000 0.000 0.524 75 D N 0.140 120.592 120.400 0.087 0.000 2.945 75 D HA 0.157 4.802 4.640 0.008 0.000 0.369 75 D C 1.387 177.723 176.300 0.060 0.000 1.294 75 D CA -0.058 53.986 54.000 0.073 0.000 0.778 75 D CB 0.588 41.445 40.800 0.095 0.000 1.188 75 D HN 0.039 8.409 8.370 -0.000 0.000 0.479 76 M N 0.087 119.714 119.600 0.045 0.000 2.175 76 M HA -0.040 4.445 4.480 0.008 0.000 0.264 76 M C -0.795 175.491 176.300 -0.022 0.000 1.063 76 M CA 1.570 56.880 55.300 0.017 0.000 1.119 76 M CB -1.088 31.511 32.600 -0.002 0.000 1.377 76 M HN -0.023 8.267 8.290 -0.000 0.000 0.415 77 P HA -0.192 4.228 4.420 -0.000 0.000 0.215 77 P C 1.013 178.295 177.300 -0.029 0.000 1.157 77 P CA 1.367 64.448 63.100 -0.032 0.000 0.874 77 P CB -0.352 31.334 31.700 -0.025 0.000 0.790 78 N N -0.489 118.195 118.700 -0.026 0.000 2.171 78 N HA -0.133 4.612 4.740 0.008 0.000 0.184 78 N C 1.642 177.110 175.510 -0.070 0.000 1.021 78 N CA 1.296 54.324 53.050 -0.036 0.000 0.854 78 N CB -0.296 38.174 38.487 -0.028 0.000 0.994 78 N HN -0.052 8.328 8.380 -0.000 0.000 0.426 79 A N 1.227 123.980 122.820 -0.111 0.000 1.972 79 A HA -0.037 4.288 4.320 0.008 0.000 0.219 79 A C 2.008 179.534 177.584 -0.097 0.000 1.169 79 A CA 0.884 52.804 52.037 -0.194 0.000 0.635 79 A CB -0.396 18.438 19.000 -0.277 0.000 0.810 79 A HN 0.366 8.516 8.150 -0.000 0.000 0.446 80 L N -0.786 120.404 121.223 -0.056 0.000 2.628 80 L HA 0.100 4.445 4.340 0.008 0.000 0.229 80 L C 2.264 179.129 176.870 -0.007 0.000 1.137 80 L CA 0.358 55.181 54.840 -0.028 0.000 0.909 80 L CB 0.029 42.060 42.059 -0.046 0.000 1.137 80 L HN 0.404 8.634 8.230 -0.000 0.000 0.470 81 S N 0.896 116.590 115.700 -0.011 0.000 2.359 81 S HA -0.238 4.237 4.470 0.008 0.000 0.224 81 S C 2.211 176.831 174.600 0.034 0.000 1.035 81 S CA 1.728 59.934 58.200 0.008 0.000 1.018 81 S CB 0.092 63.293 63.200 0.003 0.000 0.876 81 S HN 0.531 8.841 8.310 -0.000 0.000 0.448 82 A N 0.875 123.716 122.820 0.034 0.000 1.972 82 A HA 0.067 4.392 4.320 0.008 0.000 0.219 82 A C 2.152 179.788 177.584 0.087 0.000 1.169 82 A CA 1.256 53.325 52.037 0.053 0.000 0.635 82 A CB -0.612 18.414 19.000 0.043 0.000 0.810 82 A HN 0.577 8.727 8.150 -0.000 0.000 0.446 83 L N -0.678 120.607 121.223 0.104 0.000 2.179 83 L HA -0.084 4.261 4.340 0.008 0.000 0.208 83 L C 2.697 179.713 176.870 0.244 0.000 1.096 83 L CA 1.082 56.042 54.840 0.200 0.000 0.779 83 L CB -0.249 41.912 42.059 0.170 0.000 0.922 83 L HN 0.300 8.530 8.230 -0.000 0.000 0.443 84 S N -0.357 115.411 115.700 0.114 0.000 2.383 84 S HA -0.158 4.317 4.470 0.008 0.000 0.227 84 S C 1.456 176.112 174.600 0.093 0.000 1.026 84 S CA 1.134 59.389 58.200 0.092 0.000 0.981 84 S CB -0.192 63.025 63.200 0.029 0.000 0.818 84 S HN 0.421 8.731 8.310 -0.000 0.000 0.472 85 D N 1.361 121.818 120.400 0.095 0.000 2.097 85 D HA -0.046 4.599 4.640 0.008 0.000 0.195 85 D C 1.920 178.261 176.300 0.067 0.000 0.989 85 D CA 0.571 54.642 54.000 0.119 0.000 0.827 85 D CB -0.492 40.389 40.800 0.134 0.000 0.966 85 D HN 0.199 8.569 8.370 -0.000 0.000 0.456 86 L N 0.482 121.751 121.223 0.077 0.000 2.012 86 L HA -0.193 4.152 4.340 0.008 0.000 0.210 86 L C 1.992 178.802 176.870 -0.099 0.000 1.073 86 L CA 1.967 56.805 54.840 -0.003 0.000 0.748 86 L CB -0.570 41.483 42.059 -0.011 0.000 0.891 86 L HN 0.060 8.290 8.230 -0.000 0.000 0.431 87 H N -0.968 118.102 119.070 -0.001 0.000 2.395 87 H HA 0.086 4.647 4.556 0.009 0.000 0.299 87 H C 2.142 177.278 175.328 -0.320 0.000 1.070 87 H CA 1.313 57.372 56.048 0.020 0.000 1.356 87 H CB -0.320 29.618 29.762 0.294 0.000 1.401 87 H HN 0.491 8.771 8.280 -0.000 0.000 0.524 88 A N 0.245 122.824 122.820 -0.401 0.000 1.898 88 A HA -0.153 4.172 4.320 0.008 0.000 0.216 88 A C 1.439 178.453 177.584 -0.950 0.000 1.181 88 A CA 1.623 53.013 52.037 -1.078 0.000 0.620 88 A CB -0.166 18.243 19.000 -0.985 0.000 0.819 88 A HN 0.454 8.604 8.150 -0.000 0.000 0.442 89 H N -2.379 116.568 119.070 -0.205 0.000 2.750 89 H HA 0.205 4.766 4.556 0.009 0.000 0.263 89 H C 1.685 176.941 175.328 -0.120 0.000 0.964 89 H CA 1.366 57.328 56.048 -0.142 0.000 1.205 89 H CB 0.598 30.309 29.762 -0.086 0.000 1.454 89 H HN 0.541 8.821 8.280 -0.000 0.000 0.503 90 K N 0.669 121.034 120.400 -0.059 0.000 2.378 90 K HA 0.203 4.528 4.320 0.008 0.000 0.222 90 K C 1.882 178.420 176.600 -0.105 0.000 1.178 90 K CA 0.171 56.418 56.287 -0.067 0.000 0.827 90 K CB -0.167 32.296 32.500 -0.062 0.000 1.412 90 K HN -0.031 8.219 8.250 -0.000 0.000 0.443 91 L N 0.974 122.103 121.223 -0.157 0.000 2.056 91 L HA 0.063 4.407 4.340 0.008 0.000 0.207 91 L C 0.429 177.256 176.870 -0.072 0.000 1.078 91 L CA 0.981 55.729 54.840 -0.154 0.000 0.749 91 L CB -0.370 41.517 42.059 -0.287 0.000 0.901 91 L HN 0.295 8.525 8.230 -0.000 0.000 0.433 92 R N -0.189 120.241 120.500 -0.117 0.000 3.264 92 R HA -0.139 4.206 4.340 0.008 0.000 0.251 92 R C -0.666 175.708 176.300 0.123 0.000 0.971 92 R CA -0.198 55.845 56.100 -0.095 0.000 0.658 92 R CB -1.890 28.366 30.300 -0.073 0.000 1.095 92 R HN 0.094 8.364 8.270 -0.000 0.000 0.443 93 V N 1.226 121.208 119.914 0.113 0.000 2.521 93 V HA -0.012 4.112 4.120 0.008 0.000 0.286 93 V C 1.231 177.450 176.094 0.209 0.000 1.034 93 V CA -0.058 62.129 62.300 -0.190 0.000 1.045 93 V CB 1.129 32.712 31.823 -0.401 0.000 0.974 93 V HN 0.234 8.424 8.190 -0.000 0.000 0.480 94 D N 6.516 127.033 120.400 0.195 0.000 2.488 94 D HA 0.020 4.665 4.640 0.008 0.000 0.238 94 D C -1.593 174.819 176.300 0.186 0.000 1.138 94 D CA -1.097 53.050 54.000 0.245 0.000 0.873 94 D CB 1.852 42.792 40.800 0.234 0.000 1.183 94 D HN 0.265 8.635 8.370 -0.000 0.000 0.458 95 P HA -0.157 4.263 4.420 -0.000 0.000 0.219 95 P C 1.487 178.866 177.300 0.133 0.000 1.146 95 P CA 0.873 64.005 63.100 0.054 0.000 0.808 95 P CB 0.094 31.678 31.700 -0.192 0.000 0.779 96 V N -2.712 117.241 119.914 0.064 0.000 2.594 96 V HA -0.219 3.906 4.120 0.008 0.000 0.253 96 V C 1.797 177.885 176.094 -0.010 0.000 1.069 96 V CA 1.873 64.184 62.300 0.018 0.000 1.082 96 V CB -1.471 30.356 31.823 0.006 0.000 0.680 96 V HN 0.109 8.299 8.190 -0.000 0.000 0.469 97 N N 0.391 119.078 118.700 -0.023 0.000 2.309 97 N HA -0.047 4.698 4.740 0.008 0.000 0.182 97 N C 1.602 176.972 175.510 -0.234 0.000 1.018 97 N CA 1.714 54.674 53.050 -0.150 0.000 0.876 97 N CB -0.358 37.993 38.487 -0.228 0.000 0.972 97 N HN 0.601 8.981 8.380 -0.000 0.000 0.434 98 F N 1.930 121.793 119.950 -0.146 0.000 2.171 98 F HA -0.050 4.481 4.527 0.006 0.000 0.300 98 F C 2.312 178.023 175.800 -0.148 0.000 1.090 98 F CA 0.955 58.860 58.000 -0.158 0.000 1.293 98 F CB -0.165 38.725 39.000 -0.184 0.000 1.013 98 F HN -0.069 8.231 8.300 -0.000 0.000 0.486 99 K N 0.261 120.672 120.400 0.018 0.000 2.148 99 K HA -0.101 4.224 4.320 0.008 0.000 0.204 99 K C 1.982 178.521 176.600 -0.103 0.000 1.050 99 K CA 1.103 57.364 56.287 -0.042 0.000 0.942 99 K CB -0.365 32.092 32.500 -0.072 0.000 0.724 99 K HN 0.323 8.573 8.250 -0.000 0.000 0.446 100 L N 0.461 121.556 121.223 -0.214 0.000 2.056 100 L HA -0.157 4.187 4.340 0.008 0.000 0.207 100 L C 2.414 179.202 176.870 -0.136 0.000 1.078 100 L CA 0.550 55.181 54.840 -0.349 0.000 0.749 100 L CB -0.458 41.261 42.059 -0.567 0.000 0.901 100 L HN 0.135 8.365 8.230 -0.000 0.000 0.433 101 L N -0.640 120.475 121.223 -0.180 0.000 2.093 101 L HA -0.101 4.244 4.340 0.008 0.000 0.208 101 L C 2.540 179.342 176.870 -0.113 0.000 1.085 101 L CA 1.570 56.271 54.840 -0.232 0.000 0.755 101 L CB -0.375 41.450 42.059 -0.390 0.000 0.904 101 L HN 0.057 8.287 8.230 -0.000 0.000 0.435 102 S N -1.206 114.468 115.700 -0.044 0.000 2.368 102 S HA -0.244 4.231 4.470 0.008 0.000 0.225 102 S C 1.952 176.593 174.600 0.069 0.000 1.030 102 S CA 1.267 59.476 58.200 0.017 0.000 0.999 102 S CB -0.679 62.539 63.200 0.030 0.000 0.844 102 S HN 0.690 9.000 8.310 -0.000 0.000 0.459 103 H N 0.257 119.326 119.070 -0.002 0.000 2.353 103 H HA -0.119 4.440 4.556 0.005 0.000 0.300 103 H C 1.965 177.320 175.328 0.045 0.000 1.090 103 H CA 1.779 57.854 56.048 0.045 0.000 1.327 103 H CB -0.325 29.474 29.762 0.061 0.000 1.383 103 H HN 0.397 8.677 8.280 -0.000 0.000 0.508 104 C N 0.720 119.993 119.300 -0.045 0.000 2.432 104 C HA -0.056 4.408 4.460 0.008 0.000 0.280 104 C C 3.080 177.994 174.990 -0.127 0.000 1.353 104 C CA 0.332 59.274 59.018 -0.128 0.000 1.766 104 C CB -1.020 26.692 27.740 -0.047 0.000 1.924 104 C HN 0.490 8.720 8.230 -0.000 0.000 0.509 105 L N 0.092 121.275 121.223 -0.067 0.000 2.056 105 L HA -0.132 4.213 4.340 0.008 0.000 0.207 105 L C 2.545 179.411 176.870 -0.008 0.000 1.078 105 L CA 1.342 56.188 54.840 0.009 0.000 0.749 105 L CB -0.513 41.590 42.059 0.074 0.000 0.901 105 L HN 0.352 8.582 8.230 -0.000 0.000 0.433 106 L N -1.094 120.112 121.223 -0.028 0.000 2.046 106 L HA -0.207 4.137 4.340 0.008 0.000 0.208 106 L C 2.519 179.206 176.870 -0.305 0.000 1.077 106 L CA 0.911 55.721 54.840 -0.051 0.000 0.747 106 L CB -0.570 41.513 42.059 0.039 0.000 0.896 106 L HN 0.068 8.298 8.230 -0.000 0.000 0.432 107 V N -0.557 119.150 119.914 -0.345 0.000 2.407 107 V HA -0.279 3.846 4.120 0.008 0.000 0.248 107 V C 2.548 178.431 176.094 -0.351 0.000 1.055 107 V CA 2.296 64.364 62.300 -0.387 0.000 1.049 107 V CB -0.740 30.861 31.823 -0.370 0.000 0.662 107 V HN 0.493 8.683 8.190 -0.000 0.000 0.455 108 T N 0.356 114.761 114.554 -0.248 0.000 2.708 108 T HA -0.137 4.218 4.350 0.008 0.000 0.266 108 T C 1.873 176.410 174.700 -0.272 0.000 1.037 108 T CA 1.297 63.278 62.100 -0.198 0.000 1.146 108 T CB -0.292 68.524 68.868 -0.086 0.000 0.865 108 T HN 0.150 8.390 8.240 -0.000 0.000 0.435 109 L N 1.275 122.344 121.223 -0.257 0.000 2.046 109 L HA 0.062 4.406 4.340 0.008 0.000 0.208 109 L C 2.836 179.409 176.870 -0.496 0.000 1.077 109 L CA 1.509 56.200 54.840 -0.248 0.000 0.747 109 L CB -1.570 40.480 42.059 -0.015 0.000 0.896 109 L HN 0.248 8.478 8.230 -0.000 0.000 0.432 110 A N -0.633 121.621 122.820 -0.943 0.000 1.908 110 A HA -0.161 4.164 4.320 0.008 0.000 0.218 110 A C 2.402 179.662 177.584 -0.541 0.000 1.181 110 A CA 1.809 53.160 52.037 -1.143 0.000 0.627 110 A CB -0.821 17.411 19.000 -1.280 0.000 0.818 110 A HN 0.388 8.538 8.150 -0.000 0.000 0.445 111 A N -2.241 120.292 122.820 -0.479 0.000 2.119 111 A HA -0.076 4.249 4.320 0.008 0.000 0.217 111 A C 1.784 179.029 177.584 -0.565 0.000 1.153 111 A CA 1.301 53.060 52.037 -0.463 0.000 0.692 111 A CB -0.552 18.157 19.000 -0.486 0.000 0.799 111 A HN 0.674 8.824 8.150 -0.000 0.000 0.458 112 H N -1.864 116.984 119.070 -0.371 0.000 2.827 112 H HA 0.350 4.911 4.556 0.008 0.000 0.269 112 H C -0.354 174.862 175.328 -0.186 0.000 1.031 112 H CA 0.166 56.011 56.048 -0.338 0.000 1.202 112 H CB 0.560 29.915 29.762 -0.679 0.000 1.511 112 H HN 0.301 8.581 8.280 -0.000 0.000 0.517 113 L N 2.871 124.058 121.223 -0.060 0.000 2.637 113 L HA 0.209 4.553 4.340 0.008 0.000 0.241 113 L C -1.639 175.252 176.870 0.036 0.000 1.398 113 L CA -1.343 53.511 54.840 0.022 0.000 0.895 113 L CB 1.613 43.722 42.059 0.083 0.000 1.183 113 L HN -0.081 8.149 8.230 -0.000 0.000 0.497 114 P HA -0.239 4.181 4.420 -0.000 0.000 0.215 114 P C 1.412 178.749 177.300 0.062 0.000 1.157 114 P CA 1.680 64.793 63.100 0.022 0.000 0.874 114 P CB 0.486 32.183 31.700 -0.004 0.000 0.790 115 A N -0.171 122.683 122.820 0.056 0.000 1.930 115 A HA -0.128 4.197 4.320 0.008 0.000 0.215 115 A C 2.090 179.722 177.584 0.080 0.000 1.176 115 A CA 1.461 53.534 52.037 0.059 0.000 0.632 115 A CB -0.961 18.066 19.000 0.044 0.000 0.819 115 A HN 0.120 8.270 8.150 -0.000 0.000 0.445 116 E N -1.264 118.999 120.200 0.104 0.000 2.230 116 E HA 0.072 4.427 4.350 0.008 0.000 0.192 116 E C 0.320 177.017 176.600 0.161 0.000 0.987 116 E CA 0.109 56.579 56.400 0.116 0.000 0.841 116 E CB -0.156 29.617 29.700 0.122 0.000 0.783 116 E HN 0.523 8.883 8.360 -0.000 0.000 0.481 117 F N 2.751 122.717 119.950 0.027 0.000 2.666 117 F HA 0.074 4.603 4.527 0.003 0.000 0.362 117 F C 0.424 176.256 175.800 0.053 0.000 1.190 117 F CA -0.362 57.657 58.000 0.032 0.000 1.328 117 F CB -0.704 38.291 39.000 -0.008 0.000 1.682 117 F HN -0.168 8.132 8.300 -0.000 0.000 0.623 118 T N 0.337 114.863 114.554 -0.047 0.000 2.754 118 T HA 0.221 4.576 4.350 0.008 0.000 0.286 118 T C -1.502 173.106 174.700 -0.153 0.000 0.997 118 T CA -1.435 60.632 62.100 -0.055 0.000 0.982 118 T CB 0.907 69.757 68.868 -0.030 0.000 1.027 118 T HN 0.074 8.314 8.240 -0.000 0.000 0.529 119 P HA -0.031 4.389 4.420 -0.000 0.000 0.215 119 P C 1.681 178.897 177.300 -0.140 0.000 1.153 119 P CA 1.566 64.599 63.100 -0.113 0.000 0.853 119 P CB -0.356 31.302 31.700 -0.070 0.000 0.788 120 A N -0.832 121.930 122.820 -0.097 0.000 1.930 120 A HA -0.130 4.195 4.320 0.008 0.000 0.217 120 A C 2.309 179.844 177.584 -0.082 0.000 1.175 120 A CA 1.594 53.584 52.037 -0.079 0.000 0.627 120 A CB -1.602 17.368 19.000 -0.049 0.000 0.815 120 A HN 0.040 8.190 8.150 -0.000 0.000 0.443 121 V N -0.658 119.193 119.914 -0.105 0.000 2.453 121 V HA -0.246 3.879 4.120 0.008 0.000 0.247 121 V C 2.369 178.381 176.094 -0.137 0.000 1.048 121 V CA 2.086 64.331 62.300 -0.092 0.000 1.049 121 V CB -0.972 30.813 31.823 -0.063 0.000 0.672 121 V HN 0.868 9.058 8.190 -0.000 0.000 0.457 122 H N 0.349 119.107 119.070 -0.521 0.000 2.321 122 H HA -0.178 4.385 4.556 0.011 0.000 0.300 122 H C 2.246 177.462 175.328 -0.187 0.000 1.087 122 H CA 1.470 57.152 56.048 -0.609 0.000 1.319 122 H CB 0.109 29.354 29.762 -0.861 0.000 1.379 122 H HN 0.411 8.691 8.280 -0.000 0.000 0.501 123 A N 0.163 122.938 122.820 -0.075 0.000 1.902 123 A HA -0.159 4.166 4.320 0.008 0.000 0.217 123 A C 2.583 180.179 177.584 0.021 0.000 1.181 123 A CA 1.699 53.698 52.037 -0.063 0.000 0.623 123 A CB -0.721 18.216 19.000 -0.104 0.000 0.818 123 A HN 0.505 8.655 8.150 -0.000 0.000 0.443 124 S N -0.064 115.647 115.700 0.018 0.000 2.368 124 S HA -0.092 4.382 4.470 0.008 0.000 0.225 124 S C 1.824 176.494 174.600 0.117 0.000 1.030 124 S CA 1.474 59.704 58.200 0.050 0.000 0.999 124 S CB -0.462 62.750 63.200 0.019 0.000 0.844 124 S HN 0.502 8.812 8.310 -0.000 0.000 0.459 125 L N 1.150 122.454 121.223 0.135 0.000 2.083 125 L HA -0.145 4.200 4.340 0.008 0.000 0.209 125 L C 2.386 179.407 176.870 0.252 0.000 1.083 125 L CA 1.273 56.249 54.840 0.227 0.000 0.752 125 L CB -0.532 41.684 42.059 0.261 0.000 0.899 125 L HN 0.235 8.465 8.230 -0.000 0.000 0.433 126 D N 0.263 120.794 120.400 0.217 0.000 2.117 126 D HA -0.179 4.466 4.640 0.008 0.000 0.197 126 D C 2.160 178.531 176.300 0.118 0.000 0.987 126 D CA 1.325 55.434 54.000 0.182 0.000 0.829 126 D CB 0.161 41.075 40.800 0.191 0.000 0.961 126 D HN 0.122 8.492 8.370 -0.000 0.000 0.460 127 K N -0.761 119.703 120.400 0.106 0.000 2.026 127 K HA -0.145 4.180 4.320 0.008 0.000 0.208 127 K C 2.128 178.780 176.600 0.088 0.000 1.048 127 K CA 1.022 57.353 56.287 0.072 0.000 0.929 127 K CB -0.398 32.141 32.500 0.065 0.000 0.713 127 K HN 0.181 8.431 8.250 -0.000 0.000 0.439 128 F N 1.930 121.877 119.950 -0.006 0.000 2.095 128 F HA -0.182 4.349 4.527 0.006 0.000 0.298 128 F C 1.699 177.475 175.800 -0.041 0.000 1.104 128 F CA 1.434 59.417 58.000 -0.028 0.000 1.232 128 F CB -0.188 38.794 39.000 -0.030 0.000 0.987 128 F HN -0.109 8.191 8.300 -0.000 0.000 0.475 129 L N -0.262 120.904 121.223 -0.095 0.000 2.217 129 L HA -0.084 4.260 4.340 0.008 0.000 0.211 129 L C 2.744 179.500 176.870 -0.189 0.000 1.107 129 L CA 0.849 55.559 54.840 -0.216 0.000 0.783 129 L CB -1.179 40.869 42.059 -0.018 0.000 0.919 129 L HN 0.240 8.470 8.230 -0.000 0.000 0.442 130 A N -0.692 122.063 122.820 -0.110 0.000 1.898 130 A HA -0.211 4.114 4.320 0.008 0.000 0.216 130 A C 2.565 180.046 177.584 -0.172 0.000 1.181 130 A CA 1.963 53.934 52.037 -0.110 0.000 0.620 130 A CB -0.612 18.352 19.000 -0.060 0.000 0.819 130 A HN 0.327 8.477 8.150 -0.000 0.000 0.442 131 S N -0.632 114.952 115.700 -0.192 0.000 2.356 131 S HA -0.127 4.348 4.470 0.008 0.000 0.223 131 S C 1.924 176.353 174.600 -0.285 0.000 1.032 131 S CA 1.620 59.697 58.200 -0.205 0.000 1.005 131 S CB -0.466 62.641 63.200 -0.156 0.000 0.867 131 S HN 0.291 8.601 8.310 -0.000 0.000 0.449 132 V N 1.394 121.050 119.914 -0.430 0.000 2.343 132 V HA -0.127 3.998 4.120 0.008 0.000 0.247 132 V C 2.644 178.539 176.094 -0.331 0.000 1.051 132 V CA 2.162 64.211 62.300 -0.418 0.000 1.036 132 V CB -0.992 30.491 31.823 -0.566 0.000 0.654 132 V HN 0.479 8.669 8.190 -0.000 0.000 0.451 133 S N -0.414 115.100 115.700 -0.310 0.000 2.368 133 S HA -0.214 4.261 4.470 0.008 0.000 0.225 133 S C 2.081 176.375 174.600 -0.511 0.000 1.030 133 S CA 1.995 59.957 58.200 -0.396 0.000 0.999 133 S CB -0.427 62.630 63.200 -0.239 0.000 0.844 133 S HN 0.689 8.999 8.310 -0.000 0.000 0.459 134 T N 2.001 116.347 114.554 -0.347 0.000 2.746 134 T HA -0.054 4.301 4.350 0.008 0.000 0.267 134 T C 1.934 176.463 174.700 -0.285 0.000 1.039 134 T CA 1.210 63.130 62.100 -0.299 0.000 1.142 134 T CB -0.396 68.352 68.868 -0.201 0.000 0.866 134 T HN 0.188 8.428 8.240 -0.000 0.000 0.444 135 V N 1.520 121.283 119.914 -0.251 0.000 2.343 135 V HA -0.090 4.035 4.120 0.008 0.000 0.247 135 V C 2.432 178.393 176.094 -0.221 0.000 1.051 135 V CA 1.388 63.571 62.300 -0.195 0.000 1.036 135 V CB -0.626 31.101 31.823 -0.159 0.000 0.654 135 V HN 0.455 8.645 8.190 -0.000 0.000 0.451 136 L N 0.593 121.617 121.223 -0.331 0.000 2.275 136 L HA -0.099 4.246 4.340 0.008 0.000 0.215 136 L C 2.261 178.914 176.870 -0.362 0.000 1.119 136 L CA 1.826 56.455 54.840 -0.352 0.000 0.790 136 L CB -0.655 41.114 42.059 -0.482 0.000 0.919 136 L HN 0.593 8.823 8.230 -0.000 0.000 0.443 137 T N -5.440 108.783 114.554 -0.551 0.000 3.092 137 T HA 0.030 4.385 4.350 0.008 0.000 0.258 137 T C 1.733 176.277 174.700 -0.259 0.000 1.031 137 T CA 0.384 62.094 62.100 -0.650 0.000 0.925 137 T CB 0.139 68.385 68.868 -1.037 0.000 1.036 137 T HN 0.291 8.531 8.240 -0.000 0.000 0.544 138 S N 1.983 117.593 115.700 -0.150 0.000 2.442 138 S HA -0.001 4.474 4.470 0.008 0.000 0.236 138 S C 1.544 176.151 174.600 0.012 0.000 1.007 138 S CA 0.363 58.519 58.200 -0.074 0.000 0.965 138 S CB -0.450 62.706 63.200 -0.073 0.000 0.773 138 S HN 0.580 8.890 8.310 -0.000 0.000 0.504 139 K N -0.564 119.879 120.400 0.072 0.000 2.399 139 K HA 0.260 4.585 4.320 0.008 0.000 0.204 139 K C 0.319 176.961 176.600 0.071 0.000 1.023 139 K CA -0.241 56.095 56.287 0.082 0.000 1.127 139 K CB 0.027 32.573 32.500 0.077 0.000 0.856 139 K HN 0.255 8.505 8.250 -0.000 0.000 0.514 140 Y N 2.038 122.270 120.300 -0.115 0.000 2.333 140 Y HA -0.161 4.395 4.550 0.010 0.000 0.290 140 Y C 1.046 176.929 175.900 -0.028 0.000 1.144 140 Y CA 0.899 58.931 58.100 -0.113 0.000 1.228 140 Y CB 0.114 38.523 38.460 -0.084 0.000 0.985 140 Y HN 0.133 8.413 8.280 -0.000 0.000 0.542 141 R N 0.000 120.585 120.500 0.142 0.000 2.786 141 R HA 0.000 4.345 4.340 0.008 0.000 0.208 141 R CA 0.000 56.162 56.100 0.103 0.000 0.921 141 R CB 0.000 30.354 30.300 0.090 0.000 0.687 141 R HN 0.000 8.270 8.270 -0.000 0.000 0.535