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 1uzv_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG 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 4.320 4.320 0.000 0.000 0.244 1 A C 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 T N 3.133 117.667 114.554 -0.034 0.000 2.940 2 T HA 0.437 4.787 4.350 0.001 0.000 0.309 2 T C -0.103 174.556 174.700 -0.070 0.000 1.056 2 T CA 0.303 62.373 62.100 -0.049 0.000 1.137 2 T CB 0.216 69.048 68.868 -0.060 0.000 0.976 2 T HN 0.546 8.786 8.240 0.000 0.000 0.547 3 Q N 0.472 120.226 119.800 -0.076 0.000 2.451 3 Q HA 0.538 4.878 4.340 0.001 0.000 0.281 3 Q C 0.869 176.776 176.000 -0.154 0.000 1.099 3 Q CA -0.480 55.264 55.803 -0.097 0.000 0.806 3 Q CB 2.060 30.783 28.738 -0.024 0.000 1.419 3 Q HN 0.988 9.258 8.270 0.000 0.000 0.427 4 G N 0.030 108.674 108.800 -0.259 0.000 2.148 4 G HA2 -0.224 3.736 3.960 0.001 0.000 0.254 4 G HA3 -0.224 3.736 3.960 0.001 0.000 0.254 4 G C -0.254 174.301 174.900 -0.575 0.000 0.981 4 G CA 0.299 45.218 45.100 -0.302 0.000 0.670 4 G HN 0.316 8.606 8.290 0.000 0.000 0.528 5 V N 0.503 119.943 119.914 -0.790 0.000 2.448 5 V HA 0.825 4.945 4.120 0.001 0.000 0.295 5 V C -0.388 175.206 176.094 -0.834 0.000 1.025 5 V CA -0.687 61.256 62.300 -0.595 0.000 0.859 5 V CB 1.301 32.954 31.823 -0.282 0.000 0.988 5 V HN 0.251 8.441 8.190 0.000 0.000 0.431 6 F N 1.108 121.036 119.950 -0.036 0.000 2.578 6 F HA 0.560 5.087 4.527 0.000 0.000 0.311 6 F C 0.366 176.103 175.800 -0.105 0.000 1.094 6 F CA -0.717 57.259 58.000 -0.040 0.000 0.923 6 F CB 2.211 41.195 39.000 -0.027 0.000 1.230 6 F HN 0.248 8.548 8.300 0.000 0.000 0.450 7 T N 4.419 119.031 114.554 0.096 0.000 2.753 7 T HA 0.573 4.923 4.350 0.001 0.000 0.297 7 T C -0.298 174.353 174.700 -0.081 0.000 0.981 7 T CA -0.362 61.729 62.100 -0.016 0.000 0.956 7 T CB 0.401 69.272 68.868 0.005 0.000 0.936 7 T HN 0.167 8.407 8.240 0.000 0.000 0.463 8 L N 5.570 126.621 121.223 -0.288 0.000 2.416 8 L HA 0.514 4.854 4.340 0.001 0.000 0.262 8 L C -1.790 174.904 176.870 -0.294 0.000 1.093 8 L CA -2.232 52.277 54.840 -0.552 0.000 0.801 8 L CB 0.048 41.511 42.059 -0.992 0.000 1.191 8 L HN 0.373 8.603 8.230 0.000 0.000 0.459 9 P HA 0.091 4.511 4.420 0.000 0.000 0.267 9 P C -0.969 176.252 177.300 -0.132 0.000 1.200 9 P CA -0.395 62.640 63.100 -0.107 0.000 0.772 9 P CB 0.386 32.069 31.700 -0.027 0.000 0.855 10 A N 3.032 125.811 122.820 -0.069 0.000 2.466 10 A HA 0.071 4.391 4.320 0.001 0.000 0.238 10 A C 0.890 178.451 177.584 -0.039 0.000 1.074 10 A CA -0.122 51.883 52.037 -0.054 0.000 0.774 10 A CB -0.754 18.229 19.000 -0.029 0.000 1.015 10 A HN 0.724 8.874 8.150 0.000 0.000 0.498 11 N N -0.211 118.474 118.700 -0.025 0.000 2.727 11 N HA -0.134 4.606 4.740 0.001 0.000 0.249 11 N C -0.512 174.998 175.510 0.000 0.000 1.048 11 N CA 1.654 54.700 53.050 -0.006 0.000 0.714 11 N CB -1.471 37.014 38.487 -0.003 0.000 0.959 11 N HN 0.692 9.072 8.380 0.000 0.000 0.544 12 T N 0.664 115.216 114.554 -0.004 0.000 2.807 12 T HA 0.386 4.737 4.350 0.001 0.000 0.279 12 T C 0.680 175.428 174.700 0.081 0.000 0.993 12 T CA -0.675 61.432 62.100 0.011 0.000 0.970 12 T CB 1.892 70.722 68.868 -0.064 0.000 0.950 12 T HN 0.059 8.299 8.240 0.000 0.000 0.441 13 R N 1.998 122.543 120.500 0.076 0.000 2.490 13 R HA 0.604 4.944 4.340 0.001 0.000 0.280 13 R C -0.542 175.866 176.300 0.180 0.000 1.077 13 R CA -0.376 55.762 56.100 0.062 0.000 1.065 13 R CB 0.424 30.727 30.300 0.004 0.000 1.003 13 R HN 0.654 8.924 8.270 0.000 0.000 0.470 14 F N -1.838 118.116 119.950 0.006 0.000 2.613 14 F HA 0.668 5.195 4.527 0.000 0.000 0.310 14 F C -0.237 175.604 175.800 0.068 0.000 1.085 14 F CA -1.393 56.645 58.000 0.063 0.000 0.945 14 F CB 1.070 40.076 39.000 0.009 0.000 1.298 14 F HN 0.503 8.803 8.300 0.000 0.000 0.455 15 G N 0.846 109.783 108.800 0.229 0.000 2.400 15 G HA2 0.598 4.558 3.960 0.001 0.000 0.301 15 G HA3 0.598 4.558 3.960 0.001 0.000 0.301 15 G C -1.683 173.373 174.900 0.259 0.000 1.154 15 G CA -0.970 44.205 45.100 0.125 0.000 0.852 15 G HN 0.838 9.128 8.290 0.000 0.000 0.511 16 V N 0.673 120.704 119.914 0.195 0.000 2.623 16 V HA 0.682 4.803 4.120 0.001 0.000 0.304 16 V C -0.251 175.979 176.094 0.227 0.000 1.054 16 V CA -0.762 61.709 62.300 0.285 0.000 0.882 16 V CB 1.593 33.626 31.823 0.351 0.000 1.002 16 V HN 0.803 8.993 8.190 0.000 0.000 0.424 17 T N 3.172 117.821 114.554 0.158 0.000 2.916 17 T HA 0.829 5.179 4.350 0.001 0.000 0.298 17 T C -0.323 174.314 174.700 -0.105 0.000 1.031 17 T CA -0.370 61.676 62.100 -0.091 0.000 0.993 17 T CB 1.960 70.739 68.868 -0.148 0.000 1.045 17 T HN 1.111 9.351 8.240 0.000 0.000 0.454 18 A N 2.523 125.154 122.820 -0.316 0.000 2.365 18 A HA 0.938 5.258 4.320 0.001 0.000 0.318 18 A C -1.470 175.853 177.584 -0.434 0.000 1.091 18 A CA -0.690 51.258 52.037 -0.148 0.000 0.763 18 A CB 0.853 19.942 19.000 0.149 0.000 1.248 18 A HN 0.670 8.820 8.150 0.000 0.000 0.442 19 F N 0.429 120.407 119.950 0.046 0.000 2.546 19 F HA 0.743 5.271 4.527 0.001 0.000 0.320 19 F C 0.545 176.368 175.800 0.038 0.000 1.076 19 F CA -0.500 57.516 58.000 0.026 0.000 0.928 19 F CB 2.421 41.437 39.000 0.027 0.000 1.189 19 F HN 0.726 9.026 8.300 0.000 0.000 0.465 20 A N 1.653 124.595 122.820 0.203 0.000 2.350 20 A HA 0.750 5.070 4.320 0.001 0.000 0.324 20 A C -0.831 176.815 177.584 0.103 0.000 1.118 20 A CA -0.664 51.448 52.037 0.126 0.000 0.783 20 A CB 0.911 19.959 19.000 0.080 0.000 1.236 20 A HN 0.798 8.948 8.150 0.000 0.000 0.457 21 N N 1.065 119.810 118.700 0.074 0.000 2.716 21 N HA 0.323 5.063 4.740 0.001 0.000 0.245 21 N C -1.337 174.191 175.510 0.030 0.000 1.495 21 N CA 0.030 53.109 53.050 0.048 0.000 0.759 21 N CB 1.413 39.925 38.487 0.041 0.000 1.261 21 N HN 0.609 8.989 8.380 0.000 0.000 0.515 22 S N -0.629 115.086 115.700 0.026 0.000 2.578 22 S HA 0.199 4.670 4.470 0.001 0.000 0.272 22 S C 0.874 175.482 174.600 0.014 0.000 1.145 22 S CA -0.304 57.904 58.200 0.014 0.000 0.835 22 S CB 0.889 64.096 63.200 0.011 0.000 1.104 22 S HN 0.263 8.573 8.310 0.000 0.000 0.458 23 S N 1.726 117.431 115.700 0.008 0.000 2.447 23 S HA 0.180 4.650 4.470 0.001 0.000 0.233 23 S C 1.043 175.648 174.600 0.009 0.000 1.006 23 S CA 0.620 58.825 58.200 0.008 0.000 0.957 23 S CB -0.796 62.407 63.200 0.004 0.000 0.773 23 S HN 1.160 9.470 8.310 0.000 0.000 0.507 24 G N 0.996 109.801 108.800 0.008 0.000 2.395 24 G HA2 0.460 4.420 3.960 0.001 0.000 0.283 24 G HA3 0.460 4.420 3.960 0.001 0.000 0.283 24 G C -0.524 174.386 174.900 0.017 0.000 1.178 24 G CA -0.553 44.553 45.100 0.009 0.000 0.837 24 G HN 0.218 8.508 8.290 0.000 0.000 0.518 25 T N 3.024 117.589 114.554 0.018 0.000 2.853 25 T HA 0.132 4.482 4.350 0.001 0.000 0.298 25 T C 0.242 174.960 174.700 0.030 0.000 0.978 25 T CA 0.138 62.253 62.100 0.024 0.000 1.152 25 T CB 0.634 69.515 68.868 0.022 0.000 0.914 25 T HN 0.392 8.632 8.240 0.000 0.000 0.539 26 Q N 2.588 122.413 119.800 0.041 0.000 2.243 26 Q HA 0.361 4.702 4.340 0.001 0.000 0.252 26 Q C -0.225 175.812 176.000 0.062 0.000 0.909 26 Q CA -0.181 55.653 55.803 0.052 0.000 0.922 26 Q CB 1.494 30.272 28.738 0.067 0.000 1.215 26 Q HN 0.531 8.801 8.270 0.000 0.000 0.427 27 T N 1.835 116.423 114.554 0.056 0.000 2.815 27 T HA 0.425 4.776 4.350 0.001 0.000 0.289 27 T C -0.312 174.422 174.700 0.056 0.000 1.000 27 T CA -0.440 61.694 62.100 0.057 0.000 0.958 27 T CB 1.010 69.898 68.868 0.034 0.000 0.944 27 T HN 0.212 8.452 8.240 0.000 0.000 0.442 28 V N 4.865 124.822 119.914 0.073 0.000 2.370 28 V HA 0.448 4.569 4.120 0.001 0.000 0.283 28 V C 0.198 176.258 176.094 -0.056 0.000 1.023 28 V CA -0.934 61.398 62.300 0.054 0.000 0.857 28 V CB 1.430 33.344 31.823 0.152 0.000 0.985 28 V HN 0.786 8.976 8.190 0.000 0.000 0.443 29 N N 3.117 121.788 118.700 -0.049 0.000 2.362 29 N HA 0.605 5.345 4.740 0.001 0.000 0.298 29 N C -1.478 173.988 175.510 -0.073 0.000 1.048 29 N CA -0.338 52.657 53.050 -0.091 0.000 0.858 29 N CB 2.320 40.778 38.487 -0.048 0.000 1.218 29 N HN 0.411 8.791 8.380 0.000 0.000 0.488 30 V N 4.039 123.885 119.914 -0.113 0.000 2.378 30 V HA 0.433 4.553 4.120 0.001 0.000 0.288 30 V C -0.468 175.621 176.094 -0.008 0.000 1.016 30 V CA -0.744 61.537 62.300 -0.031 0.000 0.840 30 V CB 1.282 33.087 31.823 -0.030 0.000 0.994 30 V HN 0.480 8.670 8.190 0.000 0.000 0.431 31 L N 5.699 126.936 121.223 0.023 0.000 2.295 31 L HA 0.652 4.992 4.340 0.001 0.000 0.285 31 L C -0.144 176.754 176.870 0.046 0.000 1.035 31 L CA -0.256 54.595 54.840 0.019 0.000 0.806 31 L CB 1.820 43.881 42.059 0.003 0.000 1.214 31 L HN 0.381 8.611 8.230 0.000 0.000 0.426 32 V N 3.110 123.051 119.914 0.044 0.000 2.409 32 V HA 0.384 4.504 4.120 0.001 0.000 0.291 32 V C 0.381 176.486 176.094 0.018 0.000 1.020 32 V CA -0.713 61.619 62.300 0.053 0.000 0.848 32 V CB 1.333 33.215 31.823 0.099 0.000 0.990 32 V HN 0.857 9.047 8.190 0.000 0.000 0.430 33 N N 4.703 123.404 118.700 0.002 0.000 2.735 33 N HA -0.218 4.522 4.740 0.001 0.000 0.248 33 N C 0.627 176.133 175.510 -0.007 0.000 1.083 33 N CA 1.121 54.167 53.050 -0.007 0.000 0.703 33 N CB -0.946 37.538 38.487 -0.005 0.000 1.005 33 N HN 0.910 9.290 8.380 0.000 0.000 0.550 34 N N -2.052 116.643 118.700 -0.008 0.000 2.800 34 N HA -0.198 4.543 4.740 0.001 0.000 0.250 34 N C -1.243 174.262 175.510 -0.008 0.000 1.078 34 N CA 1.399 54.443 53.050 -0.010 0.000 0.804 34 N CB -0.680 37.799 38.487 -0.013 0.000 1.135 34 N HN 0.610 8.990 8.380 0.000 0.000 0.565 35 E N 0.286 120.483 120.200 -0.005 0.000 2.248 35 E HA 0.314 4.664 4.350 0.001 0.000 0.267 35 E C -0.219 176.375 176.600 -0.010 0.000 0.877 35 E CA -0.374 56.021 56.400 -0.008 0.000 0.759 35 E CB 1.357 31.052 29.700 -0.007 0.000 1.182 35 E HN -0.061 8.299 8.360 0.000 0.000 0.418 36 T N 1.883 116.426 114.554 -0.018 0.000 2.867 36 T HA 0.200 4.550 4.350 0.001 0.000 0.297 36 T C 0.861 175.541 174.700 -0.034 0.000 0.989 36 T CA 0.511 62.593 62.100 -0.030 0.000 1.159 36 T CB 0.625 69.471 68.868 -0.037 0.000 0.928 36 T HN 0.567 8.807 8.240 0.000 0.000 0.538 37 A N 2.584 125.378 122.820 -0.043 0.000 2.138 37 A HA 0.744 5.064 4.320 0.001 0.000 0.203 37 A C 0.876 178.404 177.584 -0.093 0.000 1.286 37 A CA 0.388 52.396 52.037 -0.048 0.000 0.929 37 A CB 0.507 19.495 19.000 -0.019 0.000 0.975 37 A HN 0.963 9.113 8.150 0.000 0.000 0.480 38 A N -1.142 121.585 122.820 -0.155 0.000 2.574 38 A HA 0.681 5.001 4.320 0.001 0.000 0.297 38 A C -0.854 176.499 177.584 -0.386 0.000 1.062 38 A CA -0.243 51.625 52.037 -0.281 0.000 0.686 38 A CB 0.982 19.736 19.000 -0.410 0.000 1.285 38 A HN 0.200 8.350 8.150 0.000 0.000 0.403 39 T N 1.430 115.743 114.554 -0.403 0.000 2.971 39 T HA 0.665 5.015 4.350 0.001 0.000 0.304 39 T C -1.470 173.118 174.700 -0.186 0.000 1.038 39 T CA -0.144 61.767 62.100 -0.315 0.000 1.007 39 T CB 0.589 69.388 68.868 -0.114 0.000 1.055 39 T HN 0.398 8.638 8.240 0.000 0.000 0.451 40 F N 1.161 121.114 119.950 0.004 0.000 2.532 40 F HA 0.813 5.340 4.527 0.000 0.000 0.321 40 F C 0.504 176.304 175.800 0.001 0.000 1.089 40 F CA -1.294 56.703 58.000 -0.005 0.000 0.926 40 F CB 2.218 41.210 39.000 -0.013 0.000 1.168 40 F HN 0.473 8.773 8.300 0.000 0.000 0.459 41 S N 0.549 116.366 115.700 0.195 0.000 2.547 41 S HA 0.920 5.391 4.470 0.001 0.000 0.281 41 S C -0.557 174.084 174.600 0.069 0.000 1.118 41 S CA -0.113 58.150 58.200 0.106 0.000 0.947 41 S CB 1.565 64.808 63.200 0.071 0.000 1.053 41 S HN 1.228 9.538 8.310 0.000 0.000 0.482 42 G N 2.191 111.023 108.800 0.053 0.000 2.356 42 G HA2 0.452 4.412 3.960 0.001 0.000 0.294 42 G HA3 0.452 4.412 3.960 0.001 0.000 0.294 42 G C -2.374 172.545 174.900 0.032 0.000 1.423 42 G CA -0.426 44.693 45.100 0.031 0.000 0.806 42 G HN 0.625 8.915 8.290 0.000 0.000 0.527 43 Q N -0.040 119.775 119.800 0.025 0.000 2.323 43 Q HA 0.735 5.075 4.340 0.001 0.000 0.271 43 Q C -1.358 174.657 176.000 0.025 0.000 1.048 43 Q CA -0.659 55.159 55.803 0.026 0.000 0.792 43 Q CB 2.013 30.763 28.738 0.020 0.000 1.280 43 Q HN 1.000 9.270 8.270 0.000 0.000 0.441 44 S N 1.085 116.804 115.700 0.032 0.000 2.543 44 S HA 0.444 4.914 4.470 0.001 0.000 0.274 44 S C -0.304 174.317 174.600 0.034 0.000 1.149 44 S CA 0.068 58.288 58.200 0.033 0.000 0.866 44 S CB 1.170 64.396 63.200 0.044 0.000 1.111 44 S HN 0.648 8.958 8.310 0.000 0.000 0.457 45 T N 0.536 115.106 114.554 0.028 0.000 3.134 45 T HA 0.373 4.723 4.350 0.001 0.000 0.260 45 T C 0.118 174.833 174.700 0.025 0.000 1.027 45 T CA -0.338 61.776 62.100 0.025 0.000 0.913 45 T CB -0.349 68.528 68.868 0.016 0.000 1.046 45 T HN 0.443 8.683 8.240 0.000 0.000 0.553 46 N N 2.062 120.782 118.700 0.033 0.000 2.433 46 N HA 0.201 4.941 4.740 0.001 0.000 0.270 46 N C 0.018 175.559 175.510 0.051 0.000 1.354 46 N CA -0.190 52.879 53.050 0.032 0.000 0.889 46 N CB 0.477 38.980 38.487 0.027 0.000 1.285 46 N HN 0.309 8.689 8.380 0.000 0.000 0.503 47 N N 0.441 119.183 118.700 0.071 0.000 2.741 47 N HA -0.197 4.543 4.740 0.001 0.000 0.250 47 N C -0.343 175.294 175.510 0.212 0.000 1.115 47 N CA 0.699 53.822 53.050 0.123 0.000 0.724 47 N CB -1.013 37.498 38.487 0.041 0.000 1.090 47 N HN 0.454 8.834 8.380 0.000 0.000 0.558 48 A N -0.570 122.332 122.820 0.136 0.000 2.483 48 A HA 0.382 4.703 4.320 0.001 0.000 0.238 48 A C 0.656 178.291 177.584 0.084 0.000 1.070 48 A CA 0.036 52.134 52.037 0.101 0.000 0.770 48 A CB 0.552 19.576 19.000 0.041 0.000 1.008 48 A HN 0.274 8.424 8.150 0.000 0.000 0.497 49 V N 3.709 123.611 119.914 -0.020 0.000 2.446 49 V HA 0.025 4.145 4.120 0.001 0.000 0.276 49 V C 1.351 177.313 176.094 -0.220 0.000 1.030 49 V CA 1.033 63.175 62.300 -0.264 0.000 1.033 49 V CB 0.139 31.783 31.823 -0.297 0.000 0.993 49 V HN 0.784 8.974 8.190 0.000 0.000 0.477 50 I N 2.161 122.578 120.570 -0.255 0.000 3.860 50 I HA 0.649 4.819 4.170 0.001 0.000 0.319 50 I C 0.782 176.684 176.117 -0.359 0.000 1.279 50 I CA 0.367 61.554 61.300 -0.189 0.000 1.220 50 I CB 0.367 38.331 38.000 -0.059 0.000 1.027 50 I HN 0.621 8.831 8.210 0.000 0.000 0.428 51 G N -0.044 108.336 108.800 -0.701 0.000 2.442 51 G HA2 0.451 4.411 3.960 0.001 0.000 0.296 51 G HA3 0.451 4.411 3.960 0.001 0.000 0.296 51 G C -1.505 172.606 174.900 -1.314 0.000 1.564 51 G CA -0.203 44.121 45.100 -1.294 0.000 0.828 51 G HN 0.014 8.304 8.290 0.000 0.000 0.571 52 T N -0.606 113.409 114.554 -0.898 0.000 2.923 52 T HA 0.760 5.110 4.350 0.001 0.000 0.311 52 T C -1.070 173.574 174.700 -0.093 0.000 1.183 52 T CA -0.347 61.514 62.100 -0.399 0.000 1.020 52 T CB 2.013 70.731 68.868 -0.248 0.000 1.165 52 T HN 0.876 9.116 8.240 0.000 0.000 0.482 53 Q N 1.847 121.701 119.800 0.089 0.000 2.633 53 Q HA 0.660 5.000 4.340 0.001 0.000 0.289 53 Q C -2.045 173.949 176.000 -0.011 0.000 0.940 53 Q CA -0.791 55.067 55.803 0.093 0.000 0.785 53 Q CB 2.222 31.095 28.738 0.225 0.000 1.467 53 Q HN 0.540 8.810 8.270 0.000 0.000 0.401 54 V N 3.198 123.063 119.914 -0.082 0.000 2.417 54 V HA 0.564 4.684 4.120 0.001 0.000 0.291 54 V C -0.422 175.498 176.094 -0.291 0.000 1.024 54 V CA -0.460 61.728 62.300 -0.186 0.000 0.861 54 V CB 1.280 33.037 31.823 -0.111 0.000 0.985 54 V HN 0.633 8.823 8.190 0.000 0.000 0.436 55 L N 3.425 124.290 121.223 -0.597 0.000 2.279 55 L HA 0.659 4.999 4.340 0.001 0.000 0.262 55 L C -0.263 176.291 176.870 -0.527 0.000 1.019 55 L CA -0.753 53.715 54.840 -0.621 0.000 0.823 55 L CB 2.165 43.718 42.059 -0.842 0.000 1.358 55 L HN 0.535 8.765 8.230 0.000 0.000 0.432 56 N N -0.393 118.187 118.700 -0.200 0.000 2.372 56 N HA 0.127 4.867 4.740 0.001 0.000 0.291 56 N C 0.516 176.128 175.510 0.170 0.000 1.024 56 N CA -0.110 52.939 53.050 -0.001 0.000 0.873 56 N CB 2.063 40.541 38.487 -0.015 0.000 1.206 56 N HN 0.676 9.056 8.380 0.000 0.000 0.486 57 S N 1.894 117.742 115.700 0.247 0.000 2.507 57 S HA 0.097 4.568 4.470 0.001 0.000 0.235 57 S C 1.179 175.803 174.600 0.040 0.000 0.988 57 S CA 0.589 58.876 58.200 0.145 0.000 0.944 57 S CB -0.669 62.480 63.200 -0.085 0.000 0.762 57 S HN 1.007 9.317 8.310 0.000 0.000 0.526 58 G N 1.394 110.212 108.800 0.029 0.000 2.692 58 G HA2 -0.316 3.645 3.960 0.001 0.000 0.248 58 G HA3 -0.316 3.645 3.960 0.001 0.000 0.248 58 G C 0.770 175.664 174.900 -0.010 0.000 1.340 58 G CA 0.642 45.746 45.100 0.007 0.000 0.896 58 G HN 1.249 9.539 8.290 0.000 0.000 0.570 59 S N -0.954 114.740 115.700 -0.009 0.000 2.399 59 S HA -0.079 4.391 4.470 0.001 0.000 0.231 59 S C 2.530 177.118 174.600 -0.020 0.000 1.022 59 S CA 2.369 60.561 58.200 -0.013 0.000 0.983 59 S CB -0.436 62.758 63.200 -0.009 0.000 0.803 59 S HN 2.232 10.542 8.310 0.000 0.000 0.480 60 S N 0.602 116.288 115.700 -0.023 0.000 2.458 60 S HA 0.389 4.859 4.470 0.001 0.000 0.223 60 S C 1.882 176.454 174.600 -0.048 0.000 1.019 60 S CA 0.761 58.944 58.200 -0.029 0.000 0.937 60 S CB -0.870 62.315 63.200 -0.025 0.000 0.788 60 S HN 1.485 9.795 8.310 0.000 0.000 0.511 61 G N 1.498 110.260 108.800 -0.064 0.000 2.189 61 G HA2 -0.346 3.615 3.960 0.001 0.000 0.267 61 G HA3 -0.346 3.615 3.960 0.001 0.000 0.267 61 G C 0.017 174.837 174.900 -0.133 0.000 0.975 61 G CA 0.661 45.690 45.100 -0.117 0.000 0.644 61 G HN 0.781 9.071 8.290 0.000 0.000 0.537 62 K N 0.541 120.892 120.400 -0.083 0.000 2.312 62 K HA 0.523 4.843 4.320 0.001 0.000 0.287 62 K C -0.292 176.265 176.600 -0.072 0.000 1.062 62 K CA -0.430 55.814 56.287 -0.072 0.000 0.934 62 K CB 0.780 33.252 32.500 -0.046 0.000 1.027 62 K HN 0.045 8.295 8.250 0.000 0.000 0.478 63 V N 4.723 124.589 119.914 -0.081 0.000 2.540 63 V HA 0.300 4.420 4.120 0.001 0.000 0.302 63 V C -0.683 175.424 176.094 0.021 0.000 1.035 63 V CA -0.808 61.464 62.300 -0.046 0.000 0.873 63 V CB 1.541 33.234 31.823 -0.217 0.000 0.992 63 V HN 0.830 9.020 8.190 0.000 0.000 0.428 64 Q N 2.984 122.804 119.800 0.033 0.000 2.347 64 Q HA 0.730 5.071 4.340 0.001 0.000 0.271 64 Q C -1.958 174.079 176.000 0.063 0.000 1.064 64 Q CA -0.509 55.301 55.803 0.011 0.000 0.800 64 Q CB 2.544 31.266 28.738 -0.028 0.000 1.304 64 Q HN 0.570 8.840 8.270 0.000 0.000 0.438 65 V N 3.728 123.692 119.914 0.085 0.000 2.435 65 V HA 0.430 4.551 4.120 0.001 0.000 0.290 65 V C -0.625 175.506 176.094 0.061 0.000 1.030 65 V CA -0.494 61.870 62.300 0.107 0.000 0.881 65 V CB 1.625 33.567 31.823 0.199 0.000 0.983 65 V HN 0.825 9.015 8.190 0.000 0.000 0.445 66 Q N 2.781 122.608 119.800 0.046 0.000 2.394 66 Q HA 0.791 5.132 4.340 0.001 0.000 0.273 66 Q C -1.557 174.469 176.000 0.044 0.000 1.089 66 Q CA -0.701 55.123 55.803 0.035 0.000 0.812 66 Q CB 3.092 31.839 28.738 0.015 0.000 1.353 66 Q HN 0.558 8.828 8.270 0.000 0.000 0.438 67 V N 1.071 121.013 119.914 0.047 0.000 2.709 67 V HA 0.654 4.774 4.120 0.001 0.000 0.308 67 V C -0.737 175.377 176.094 0.033 0.000 1.062 67 V CA -0.567 61.763 62.300 0.050 0.000 0.901 67 V CB 2.112 33.976 31.823 0.069 0.000 1.003 67 V HN 0.769 8.959 8.190 0.000 0.000 0.425 68 S N 2.196 117.913 115.700 0.029 0.000 2.569 68 S HA 0.814 5.284 4.470 0.001 0.000 0.280 68 S C -1.028 173.584 174.600 0.020 0.000 1.111 68 S CA -0.642 57.569 58.200 0.019 0.000 0.887 68 S CB 2.295 65.504 63.200 0.014 0.000 1.095 68 S HN 0.476 8.786 8.310 0.000 0.000 0.476 69 V N 3.367 123.288 119.914 0.012 0.000 2.447 69 V HA 0.420 4.541 4.120 0.001 0.000 0.292 69 V C -0.464 175.635 176.094 0.008 0.000 1.021 69 V CA -0.927 61.380 62.300 0.011 0.000 0.850 69 V CB 1.230 33.056 31.823 0.005 0.000 1.005 69 V HN 0.991 9.181 8.190 0.000 0.000 0.426 70 N N 4.069 122.774 118.700 0.010 0.000 2.716 70 N HA -0.232 4.509 4.740 0.001 0.000 0.250 70 N C 1.256 176.769 175.510 0.006 0.000 1.033 70 N CA 1.501 54.555 53.050 0.007 0.000 0.727 70 N CB -0.897 37.593 38.487 0.006 0.000 0.950 70 N HN 1.566 9.946 8.380 0.000 0.000 0.541 71 G N -0.660 108.144 108.800 0.007 0.000 2.179 71 G HA2 -0.389 3.571 3.960 0.001 0.000 0.260 71 G HA3 -0.389 3.571 3.960 0.001 0.000 0.260 71 G C 0.096 174.999 174.900 0.004 0.000 0.977 71 G CA 0.632 45.735 45.100 0.005 0.000 0.641 71 G HN 0.699 8.989 8.290 0.000 0.000 0.533 72 R N 1.628 122.130 120.500 0.004 0.000 2.221 72 R HA 0.488 4.828 4.340 0.001 0.000 0.327 72 R C -2.267 174.035 176.300 0.004 0.000 1.033 72 R CA -1.916 54.186 56.100 0.002 0.000 0.887 72 R CB 1.085 31.384 30.300 -0.001 0.000 1.057 72 R HN 0.091 8.361 8.270 0.000 0.000 0.455 73 P HA 0.029 4.449 4.420 0.000 0.000 0.271 73 P C -0.898 176.406 177.300 0.007 0.000 1.216 73 P CA 0.042 63.148 63.100 0.009 0.000 0.771 73 P CB 1.252 32.958 31.700 0.010 0.000 0.864 74 S N 1.597 117.303 115.700 0.010 0.000 2.610 74 S HA 0.170 4.641 4.470 0.001 0.000 0.273 74 S C 0.035 174.650 174.600 0.024 0.000 1.274 74 S CA -0.296 57.904 58.200 0.000 0.000 1.023 74 S CB 0.352 63.551 63.200 -0.002 0.000 0.962 74 S HN 0.475 8.785 8.310 0.000 0.000 0.523 75 D N 1.139 121.552 120.400 0.022 0.000 2.345 75 D HA 0.364 5.004 4.640 0.001 0.000 0.247 75 D C -0.694 175.729 176.300 0.205 0.000 1.108 75 D CA -0.011 54.054 54.000 0.109 0.000 0.894 75 D CB 0.399 41.295 40.800 0.160 0.000 1.203 75 D HN 0.284 8.654 8.370 0.000 0.000 0.430 76 L N 2.702 124.051 121.223 0.210 0.000 2.322 76 L HA 0.707 5.047 4.340 0.001 0.000 0.269 76 L C -0.592 176.386 176.870 0.180 0.000 1.012 76 L CA -1.291 53.676 54.840 0.211 0.000 0.815 76 L CB 1.923 44.052 42.059 0.116 0.000 1.295 76 L HN 0.176 8.406 8.230 0.000 0.000 0.438 77 V N 1.057 121.062 119.914 0.152 0.000 2.888 77 V HA 0.803 4.923 4.120 0.001 0.000 0.309 77 V C -0.823 175.324 176.094 0.089 0.000 1.114 77 V CA 0.006 62.323 62.300 0.029 0.000 0.940 77 V CB 2.346 34.076 31.823 -0.155 0.000 1.021 77 V HN 0.986 9.176 8.190 0.000 0.000 0.426 78 S N 4.358 120.108 115.700 0.084 0.000 2.588 78 S HA 1.023 5.494 4.470 0.001 0.000 0.269 78 S C -0.740 173.967 174.600 0.179 0.000 1.157 78 S CA -0.155 58.157 58.200 0.187 0.000 0.824 78 S CB 1.846 65.192 63.200 0.244 0.000 1.126 78 S HN 2.285 10.595 8.310 0.000 0.000 0.464 79 A N 0.463 123.443 122.820 0.267 0.000 2.586 79 A HA 0.788 5.108 4.320 0.001 0.000 0.290 79 A C -1.719 176.013 177.584 0.247 0.000 1.086 79 A CA -0.691 51.482 52.037 0.226 0.000 0.665 79 A CB 1.475 20.539 19.000 0.107 0.000 1.279 79 A HN 0.973 9.123 8.150 0.000 0.000 0.423 80 Q N 0.300 120.217 119.800 0.196 0.000 2.337 80 Q HA 0.684 5.025 4.340 0.001 0.000 0.266 80 Q C -1.928 174.108 176.000 0.059 0.000 1.023 80 Q CA -0.661 55.206 55.803 0.107 0.000 0.829 80 Q CB 2.139 30.978 28.738 0.168 0.000 1.306 80 Q HN 1.246 9.516 8.270 0.000 0.000 0.449 81 V N 5.673 125.607 119.914 0.032 0.000 2.709 81 V HA 0.587 4.707 4.120 0.001 0.000 0.308 81 V C -1.409 174.704 176.094 0.031 0.000 1.062 81 V CA -0.602 61.715 62.300 0.028 0.000 0.901 81 V CB 1.886 33.711 31.823 0.003 0.000 1.003 81 V HN 0.814 9.004 8.190 0.000 0.000 0.425 82 I N 7.149 127.718 120.570 -0.001 0.000 2.406 82 I HA 0.465 4.635 4.170 0.001 0.000 0.290 82 I C -0.652 175.464 176.117 -0.002 0.000 0.999 82 I CA -0.569 60.707 61.300 -0.041 0.000 1.124 82 I CB 1.741 39.702 38.000 -0.065 0.000 1.289 82 I HN 0.367 8.577 8.210 0.000 0.000 0.441 83 L N 4.901 126.132 121.223 0.013 0.000 2.317 83 L HA 0.333 4.674 4.340 0.001 0.000 0.281 83 L C 1.087 177.953 176.870 -0.007 0.000 1.024 83 L CA -0.500 54.353 54.840 0.023 0.000 0.810 83 L CB 1.606 43.711 42.059 0.077 0.000 1.240 83 L HN 0.737 8.967 8.230 0.000 0.000 0.427 84 T N 2.259 116.810 114.554 -0.004 0.000 3.799 84 T HA -0.269 4.082 4.350 0.001 0.000 0.358 84 T C 0.960 175.650 174.700 -0.016 0.000 0.759 84 T CA 1.249 63.344 62.100 -0.009 0.000 1.869 84 T CB -1.205 67.659 68.868 -0.005 0.000 1.837 84 T HN 0.897 9.137 8.240 0.000 0.000 0.762 85 N N -0.473 118.215 118.700 -0.019 0.000 2.708 85 N HA -0.174 4.567 4.740 0.001 0.000 0.251 85 N C 0.461 175.952 175.510 -0.032 0.000 1.123 85 N CA 2.058 55.096 53.050 -0.020 0.000 0.739 85 N CB -0.435 38.048 38.487 -0.007 0.000 1.113 85 N HN 0.794 9.174 8.380 0.000 0.000 0.561 86 E N -1.785 118.379 120.200 -0.059 0.000 2.783 86 E HA 0.180 4.531 4.350 0.001 0.000 0.205 86 E C -0.305 176.197 176.600 -0.163 0.000 0.955 86 E CA -0.155 56.199 56.400 -0.077 0.000 1.594 86 E CB -0.015 29.655 29.700 -0.050 0.000 1.686 86 E HN 0.234 8.594 8.360 0.000 0.000 0.902 87 L N 2.875 123.985 121.223 -0.188 0.000 2.265 87 L HA 0.428 4.769 4.340 0.001 0.000 0.289 87 L C -1.151 175.435 176.870 -0.473 0.000 1.033 87 L CA -0.300 54.350 54.840 -0.317 0.000 0.814 87 L CB 0.761 42.706 42.059 -0.191 0.000 1.203 87 L HN -0.165 8.065 8.230 0.000 0.000 0.423 88 N N 4.760 122.947 118.700 -0.854 0.000 2.362 88 N HA 0.632 5.372 4.740 0.001 0.000 0.298 88 N C -1.592 173.255 175.510 -1.104 0.000 1.048 88 N CA -0.031 52.374 53.050 -1.076 0.000 0.858 88 N CB 1.234 38.431 38.487 -2.149 0.000 1.218 88 N HN 0.348 8.728 8.380 0.000 0.000 0.488 89 F N 0.650 120.298 119.950 -0.502 0.000 2.529 89 F HA 0.687 5.215 4.527 0.001 0.000 0.320 89 F C -0.004 175.628 175.800 -0.280 0.000 1.118 89 F CA -1.096 56.727 58.000 -0.296 0.000 0.915 89 F CB 1.730 40.632 39.000 -0.163 0.000 1.161 89 F HN 0.372 8.672 8.300 0.000 0.000 0.445 90 A N 5.057 127.813 122.820 -0.107 0.000 2.287 90 A HA 0.874 5.194 4.320 0.001 0.000 0.317 90 A C -1.191 176.256 177.584 -0.229 0.000 1.220 90 A CA -0.556 51.207 52.037 -0.457 0.000 0.835 90 A CB 0.631 18.916 19.000 -1.192 0.000 1.180 90 A HN 0.801 8.951 8.150 0.000 0.000 0.500 91 L N 2.873 124.067 121.223 -0.048 0.000 2.362 91 L HA 0.715 5.055 4.340 0.001 0.000 0.275 91 L C -0.916 176.091 176.870 0.229 0.000 0.998 91 L CA -0.932 53.972 54.840 0.107 0.000 0.820 91 L CB 2.092 44.198 42.059 0.078 0.000 1.270 91 L HN 0.410 8.640 8.230 0.000 0.000 0.415 92 V N 1.313 121.366 119.914 0.233 0.000 2.638 92 V HA 0.781 4.901 4.120 0.001 0.000 0.306 92 V C 0.210 176.426 176.094 0.203 0.000 1.052 92 V CA -0.487 61.963 62.300 0.251 0.000 0.885 92 V CB 1.865 33.862 31.823 0.290 0.000 0.999 92 V HN 0.874 9.064 8.190 0.000 0.000 0.424 93 G N 2.113 111.032 108.800 0.198 0.000 2.511 93 G HA2 0.835 4.796 3.960 0.001 0.000 0.318 93 G HA3 0.835 4.796 3.960 0.001 0.000 0.318 93 G C -0.665 174.396 174.900 0.269 0.000 1.210 93 G CA -0.334 44.897 45.100 0.218 0.000 0.969 93 G HN 1.059 9.349 8.290 0.000 0.000 0.484 94 S N -0.848 114.983 115.700 0.218 0.000 2.556 94 S HA 0.672 5.143 4.470 0.001 0.000 0.271 94 S C -1.471 173.057 174.600 -0.121 0.000 1.135 94 S CA -0.862 57.409 58.200 0.119 0.000 0.858 94 S CB 2.544 65.797 63.200 0.089 0.000 1.114 94 S HN 0.690 9.000 8.310 0.000 0.000 0.468 95 E N 0.696 120.685 120.200 -0.351 0.000 2.224 95 E HA 0.482 4.832 4.350 0.001 0.000 0.265 95 E C -0.682 175.768 176.600 -0.249 0.000 0.878 95 E CA -0.563 55.521 56.400 -0.527 0.000 0.759 95 E CB 1.495 30.464 29.700 -1.218 0.000 1.164 95 E HN 0.708 9.068 8.360 0.000 0.000 0.414 96 D N 2.368 122.671 120.400 -0.161 0.000 2.398 96 D HA 0.253 4.893 4.640 0.001 0.000 0.210 96 D C 0.698 176.955 176.300 -0.073 0.000 1.094 96 D CA 0.217 54.166 54.000 -0.085 0.000 0.839 96 D CB 0.562 41.334 40.800 -0.047 0.000 0.963 96 D HN 0.399 8.769 8.370 0.000 0.000 0.506 97 G N -0.356 108.387 108.800 -0.094 0.000 3.187 97 G HA2 0.381 4.341 3.960 0.001 0.000 0.175 97 G HA3 0.381 4.341 3.960 0.001 0.000 0.175 97 G C 0.442 175.305 174.900 -0.061 0.000 1.112 97 G CA 0.126 45.189 45.100 -0.062 0.000 0.821 97 G HN 0.132 8.422 8.290 0.000 0.000 0.636 98 T N -2.001 112.528 114.554 -0.041 0.000 2.975 98 T HA 0.126 4.476 4.350 0.001 0.000 0.257 98 T C 1.202 175.895 174.700 -0.012 0.000 1.003 98 T CA 1.222 63.309 62.100 -0.022 0.000 0.932 98 T CB 0.389 69.252 68.868 -0.009 0.000 1.087 98 T HN 0.390 8.630 8.240 0.000 0.000 0.512 99 D N 1.591 121.979 120.400 -0.020 0.000 2.347 99 D HA -0.019 4.621 4.640 0.001 0.000 0.213 99 D C 0.349 176.662 176.300 0.022 0.000 0.985 99 D CA 0.036 54.037 54.000 0.001 0.000 0.879 99 D CB -0.782 40.017 40.800 -0.002 0.000 0.919 99 D HN 0.241 8.611 8.370 0.000 0.000 0.526 100 N N 1.379 120.079 118.700 0.001 0.000 2.735 100 N HA -0.166 4.574 4.740 0.001 0.000 0.248 100 N C 0.086 175.709 175.510 0.189 0.000 1.083 100 N CA 1.189 54.303 53.050 0.107 0.000 0.703 100 N CB -1.542 37.076 38.487 0.219 0.000 1.005 100 N HN 0.626 9.006 8.380 0.000 0.000 0.550 101 D N -1.382 119.062 120.400 0.073 0.000 2.277 101 D HA -0.128 4.513 4.640 0.001 0.000 0.208 101 D C 0.699 177.108 176.300 0.181 0.000 0.962 101 D CA 0.384 54.447 54.000 0.105 0.000 0.865 101 D CB -0.405 40.422 40.800 0.045 0.000 0.939 101 D HN 0.532 8.902 8.370 0.000 0.000 0.510 102 Y N 0.285 120.598 120.300 0.020 0.000 4.079 102 Y HA -0.287 4.263 4.550 0.000 0.000 0.223 102 Y C 0.650 176.570 175.900 0.034 0.000 1.155 102 Y CA 0.804 58.921 58.100 0.028 0.000 1.805 102 Y CB -2.363 36.113 38.460 0.027 0.000 1.571 102 Y HN 0.361 8.641 8.280 0.000 0.000 0.654 103 N N -1.972 116.776 118.700 0.081 0.000 2.177 103 N HA 0.051 4.792 4.740 0.001 0.000 0.218 103 N C 0.681 176.226 175.510 0.059 0.000 1.182 103 N CA 0.580 53.674 53.050 0.073 0.000 0.882 103 N CB 0.183 38.699 38.487 0.048 0.000 1.052 103 N HN 0.233 8.613 8.380 0.000 0.000 0.519 104 D N 1.003 121.420 120.400 0.028 0.000 2.144 104 D HA 0.010 4.650 4.640 0.001 0.000 0.200 104 D C 0.230 176.566 176.300 0.060 0.000 0.978 104 D CA 1.115 55.128 54.000 0.022 0.000 0.833 104 D CB 0.153 40.940 40.800 -0.021 0.000 0.961 104 D HN 0.483 8.853 8.370 0.000 0.000 0.470 105 A N 0.365 123.235 122.820 0.082 0.000 2.371 105 A HA 0.559 4.880 4.320 0.001 0.000 0.311 105 A C -0.777 176.905 177.584 0.164 0.000 1.068 105 A CA -0.545 51.570 52.037 0.130 0.000 0.744 105 A CB 2.057 21.131 19.000 0.124 0.000 1.239 105 A HN -0.082 8.068 8.150 0.000 0.000 0.435 106 V N 2.592 122.640 119.914 0.224 0.000 2.495 106 V HA 0.567 4.688 4.120 0.001 0.000 0.298 106 V C -0.490 175.809 176.094 0.342 0.000 1.031 106 V CA -0.462 61.990 62.300 0.252 0.000 0.871 106 V CB 1.606 33.547 31.823 0.196 0.000 0.988 106 V HN 0.686 8.876 8.190 0.000 0.000 0.432 107 V N 5.227 125.316 119.914 0.291 0.000 2.588 107 V HA 0.572 4.693 4.120 0.001 0.000 0.304 107 V C -0.483 175.779 176.094 0.280 0.000 1.042 107 V CA -0.636 61.841 62.300 0.294 0.000 0.877 107 V CB 2.159 34.141 31.823 0.264 0.000 0.996 107 V HN 0.582 8.772 8.190 0.000 0.000 0.425 108 V N 6.021 126.114 119.914 0.299 0.000 2.487 108 V HA 0.551 4.671 4.120 0.001 0.000 0.298 108 V C -0.366 175.874 176.094 0.244 0.000 1.028 108 V CA -0.389 62.072 62.300 0.269 0.000 0.860 108 V CB 1.850 33.874 31.823 0.336 0.000 0.991 108 V HN 0.697 8.887 8.190 0.000 0.000 0.427 109 I N 6.147 126.834 120.570 0.195 0.000 2.404 109 I HA 0.530 4.701 4.170 0.001 0.000 0.293 109 I C -0.513 175.731 176.117 0.211 0.000 0.992 109 I CA -0.373 61.068 61.300 0.236 0.000 1.149 109 I CB 1.853 39.941 38.000 0.147 0.000 1.315 109 I HN 0.780 8.990 8.210 0.000 0.000 0.446 110 N N 6.327 125.174 118.700 0.245 0.000 2.235 110 N HA 0.537 5.277 4.740 0.001 0.000 0.293 110 N C -1.712 173.953 175.510 0.258 0.000 1.083 110 N CA -0.697 52.370 53.050 0.027 0.000 0.801 110 N CB 2.424 40.817 38.487 -0.157 0.000 1.559 110 N HN 0.743 9.123 8.380 0.000 0.000 0.472 111 W N -0.249 120.959 121.300 -0.153 0.000 3.066 111 W HA 0.662 5.322 4.660 0.000 0.000 0.330 111 W C -3.106 173.339 176.519 -0.123 0.000 1.253 111 W CA -1.541 55.761 57.345 -0.072 0.000 1.187 111 W CB 0.319 29.781 29.460 0.004 0.000 1.434 111 W HN 0.302 8.482 8.180 0.000 0.000 0.572 112 P HA 0.261 4.681 4.420 0.000 0.000 0.274 112 P C -0.537 176.825 177.300 0.103 0.000 1.256 112 P CA 0.018 63.247 63.100 0.214 0.000 0.795 112 P CB 1.519 33.304 31.700 0.141 0.000 1.038 113 L N -0.432 120.858 121.223 0.111 0.000 2.376 113 L HA 0.720 5.060 4.340 0.001 0.000 0.267 113 L C 1.129 178.023 176.870 0.040 0.000 1.035 113 L CA -0.343 54.534 54.840 0.062 0.000 0.800 113 L CB 0.551 42.647 42.059 0.062 0.000 1.290 113 L HN 0.763 8.993 8.230 0.000 0.000 0.462 114 G N 0.000 108.815 108.800 0.025 0.000 5.446 114 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 114 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 114 G CA 0.000 45.111 45.100 0.018 0.000 0.502 114 G HN 0.000 8.290 8.290 0.000 0.000 0.925