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 2ee0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNDN RPVFKEGQVE VHIPENAPVG TSVIQLHATD ADIGSNAEIR DATA SEQUENCE YIFGAQVAPA TKRLFALNNT TGLITVQRSL DREETAIHKV TVLASDGSST DATA SEQUENCE PARATVTINV TDVN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 0.194 115.893 115.700 -0.002 0.000 2.433 2 S HA 0.127 4.595 4.470 -0.002 0.000 0.216 2 S C 0.394 174.993 174.600 -0.002 0.000 1.031 2 S CA 0.054 58.252 58.200 -0.002 0.000 0.931 2 S CB 0.424 63.623 63.200 -0.002 0.000 0.875 2 S HN 0.214 8.523 8.310 -0.002 0.000 0.553 3 S N 2.271 117.970 115.700 -0.002 0.000 2.616 3 S HA 0.199 4.668 4.470 -0.003 0.000 0.277 3 S C 0.363 174.962 174.600 -0.003 0.000 1.234 3 S CA -0.311 57.888 58.200 -0.003 0.000 1.028 3 S CB 0.768 63.967 63.200 -0.003 0.000 0.988 3 S HN -0.416 7.892 8.310 -0.002 0.000 0.522 4 G N 0.971 109.769 108.800 -0.003 0.000 2.571 4 G HA2 0.131 4.089 3.960 -0.004 0.000 0.225 4 G HA3 0.131 4.089 3.960 -0.004 0.000 0.225 4 G C -0.882 174.015 174.900 -0.004 0.000 1.731 4 G CA 0.169 45.267 45.100 -0.004 0.000 0.858 4 G HN 0.248 8.536 8.290 -0.003 0.000 0.611 5 S N -1.241 114.456 115.700 -0.005 0.000 2.618 5 S HA 0.328 4.795 4.470 -0.005 0.000 0.277 5 S C -0.269 174.328 174.600 -0.005 0.000 1.138 5 S CA -0.653 57.544 58.200 -0.005 0.000 0.844 5 S CB 2.485 65.681 63.200 -0.006 0.000 1.127 5 S HN -0.403 7.904 8.310 -0.005 0.000 0.474 6 S N 0.735 116.431 115.700 -0.006 0.000 2.620 6 S HA 0.075 4.542 4.470 -0.005 0.000 0.234 6 S C 0.092 174.688 174.600 -0.007 0.000 1.064 6 S CA 0.453 58.649 58.200 -0.006 0.000 0.920 6 S CB 0.793 63.990 63.200 -0.005 0.000 0.826 6 S HN 0.287 8.594 8.310 -0.006 0.000 0.557 7 G N 2.384 111.180 108.800 -0.008 0.000 2.931 7 G HA2 -0.084 3.870 3.960 -0.010 0.000 0.675 7 G HA3 -0.084 3.871 3.960 -0.009 0.000 0.675 7 G C -2.098 172.796 174.900 -0.009 0.000 1.339 7 G CA -0.857 44.237 45.100 -0.009 0.000 0.866 7 G HN 0.218 8.503 8.290 -0.007 0.000 0.616 8 N N 0.026 118.719 118.700 -0.011 0.000 3.020 8 N HA 0.050 4.784 4.740 -0.010 0.000 0.248 8 N C -2.069 173.432 175.510 -0.014 0.000 1.480 8 N CA -1.041 52.002 53.050 -0.011 0.000 0.874 8 N CB 1.104 39.585 38.487 -0.010 0.000 1.433 8 N HN 0.110 8.483 8.380 -0.012 0.000 0.530 9 D N -1.676 118.716 120.400 -0.014 0.000 2.313 9 D HA 0.084 4.713 4.640 -0.019 0.000 0.247 9 D C -0.932 175.356 176.300 -0.020 0.000 1.094 9 D CA 0.344 54.334 54.000 -0.017 0.000 0.925 9 D CB 0.598 41.389 40.800 -0.015 0.000 1.188 9 D HN 0.072 8.435 8.370 -0.012 0.000 0.430 10 N N 0.785 119.469 118.700 -0.026 0.000 2.516 10 N HA -0.022 4.701 4.740 -0.028 0.000 0.268 10 N C -1.668 173.816 175.510 -0.043 0.000 1.096 10 N CA 0.134 53.165 53.050 -0.032 0.000 0.954 10 N CB 2.301 40.769 38.487 -0.032 0.000 1.676 10 N HN 0.075 8.438 8.380 -0.028 0.000 0.490 11 R N 1.413 121.884 120.500 -0.048 0.000 2.744 11 R HA 0.522 4.817 4.340 -0.076 0.000 0.279 11 R C -2.447 173.800 176.300 -0.088 0.000 0.977 11 R CA -2.432 53.627 56.100 -0.068 0.000 0.906 11 R CB 0.356 30.623 30.300 -0.056 0.000 1.197 11 R HN 0.063 8.308 8.270 -0.041 0.000 0.463 12 P HA 0.109 4.447 4.420 -0.136 0.000 0.274 12 P C -1.324 175.858 177.300 -0.197 0.000 1.260 12 P CA -0.713 62.282 63.100 -0.175 0.000 0.793 12 P CB 0.933 32.486 31.700 -0.245 0.000 1.048 13 V N -0.980 118.810 119.914 -0.206 0.000 2.686 13 V HA 0.225 4.258 4.120 -0.145 0.000 0.306 13 V C -1.182 174.816 176.094 -0.160 0.000 1.065 13 V CA -1.406 60.805 62.300 -0.149 0.000 0.894 13 V CB 2.523 34.322 31.823 -0.039 0.000 1.004 13 V HN 0.067 8.141 8.190 -0.194 0.000 0.424 14 F N 5.764 125.731 119.950 0.028 0.000 2.410 14 F HA 0.123 4.674 4.527 0.040 0.000 0.334 14 F C 1.006 176.823 175.800 0.030 0.000 1.134 14 F CA 0.365 58.384 58.000 0.032 0.000 1.227 14 F CB 0.777 39.792 39.000 0.024 0.000 1.194 14 F HN 0.152 8.507 8.300 0.091 0.000 0.571 15 K N 0.327 120.885 120.400 0.263 0.000 2.009 15 K HA -0.235 4.160 4.320 0.124 0.000 0.210 15 K C -0.036 176.633 176.600 0.115 0.000 1.049 15 K CA 1.980 58.357 56.287 0.151 0.000 0.929 15 K CB 0.308 32.885 32.500 0.128 0.000 0.714 15 K HN 0.160 8.610 8.250 0.334 0.000 0.440 16 E N -2.793 117.471 120.200 0.107 0.000 2.304 16 E HA 0.175 4.562 4.350 0.062 0.000 0.277 16 E C 0.023 176.638 176.600 0.026 0.000 0.898 16 E CA -0.704 55.730 56.400 0.057 0.000 0.764 16 E CB 1.726 31.442 29.700 0.027 0.000 1.216 16 E HN -0.489 7.946 8.360 0.125 0.000 0.419 17 G N 2.282 111.098 108.800 0.027 0.000 2.586 17 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.218 17 G HA3 -0.342 3.621 3.960 0.005 0.000 0.218 17 G C -1.244 173.619 174.900 -0.061 0.000 1.216 17 G CA 1.639 46.734 45.100 -0.009 0.000 0.786 17 G HN 0.322 8.637 8.290 0.041 0.000 0.583 18 Q N -0.018 119.758 119.800 -0.041 0.000 2.375 18 Q HA 0.707 5.280 4.340 -0.079 -0.280 0.271 18 Q C -1.439 174.538 176.000 -0.037 0.000 1.074 18 Q CA -1.524 54.248 55.803 -0.051 0.000 0.808 18 Q CB 2.743 31.458 28.738 -0.038 0.000 1.327 18 Q HN -0.605 7.653 8.270 -0.020 0.000 0.441 19 V N 3.243 123.131 119.914 -0.044 0.000 2.888 19 V HA 0.225 4.335 4.120 -0.016 0.000 0.309 19 V C -1.568 174.512 176.094 -0.023 0.000 1.114 19 V CA -0.419 61.864 62.300 -0.027 0.000 0.940 19 V CB 3.479 35.285 31.823 -0.028 0.000 1.021 19 V HN -0.021 8.133 8.190 -0.061 0.000 0.426 20 E N 4.767 124.965 120.200 -0.003 0.000 2.175 20 E HA 0.682 5.223 4.350 -0.000 -0.191 0.278 20 E C -0.447 176.179 176.600 0.043 0.000 0.969 20 E CA -0.992 55.415 56.400 0.012 0.000 0.796 20 E CB 1.375 31.084 29.700 0.014 0.000 1.104 20 E HN 0.090 8.452 8.360 0.002 0.000 0.395 21 V N -0.327 119.617 119.914 0.050 0.000 3.001 21 V HA 0.588 4.796 4.120 0.146 0.000 0.314 21 V C -1.779 174.397 176.094 0.137 0.000 1.099 21 V CA -2.436 59.914 62.300 0.084 0.000 0.989 21 V CB 3.425 35.249 31.823 0.001 0.000 1.040 21 V HN 0.438 8.645 8.190 0.028 0.000 0.434 22 H N 1.354 120.433 119.070 0.014 0.000 2.860 22 H HA 0.708 5.473 4.556 0.030 -0.191 0.312 22 H C -1.849 173.501 175.328 0.036 0.000 0.995 22 H CA -2.194 53.869 56.048 0.025 0.000 1.311 22 H CB 0.247 30.019 29.762 0.017 0.000 1.478 22 H HN 0.072 8.385 8.280 0.055 0.000 0.508 23 I N 4.543 125.109 120.570 -0.006 0.000 2.545 23 I HA 0.561 4.668 4.170 -0.105 0.000 0.292 23 I C -2.779 173.367 176.117 0.049 0.000 1.040 23 I CA -3.858 57.429 61.300 -0.023 0.000 1.068 23 I CB 3.773 41.784 38.000 0.018 0.000 1.251 23 I HN 0.103 8.355 8.210 0.069 0.000 0.424 24 P HA 0.374 5.069 4.420 0.056 -0.242 0.271 24 P C 0.689 178.016 177.300 0.045 0.000 1.216 24 P CA -0.816 62.310 63.100 0.044 0.000 0.776 24 P CB 0.499 32.216 31.700 0.027 0.000 0.881 25 E N 4.521 124.752 120.200 0.052 0.000 2.118 25 E HA -0.472 3.917 4.350 0.066 0.000 0.195 25 E C 1.314 177.921 176.600 0.011 0.000 0.992 25 E CA 3.524 59.952 56.400 0.046 0.000 0.804 25 E CB -0.978 28.752 29.700 0.050 0.000 0.741 25 E HN -0.141 8.251 8.360 0.054 0.000 0.458 26 N N -1.900 116.805 118.700 0.009 0.000 2.521 26 N HA -0.184 4.549 4.740 -0.012 0.000 0.188 26 N C -0.768 174.734 175.510 -0.013 0.000 1.146 26 N CA -0.411 52.636 53.050 -0.005 0.000 0.893 26 N CB -0.207 38.280 38.487 0.001 0.000 0.975 26 N HN 0.066 8.444 8.380 0.017 0.013 0.451 27 A N 1.601 124.415 122.820 -0.010 0.000 2.632 27 A HA -0.171 4.142 4.320 -0.011 0.000 0.231 27 A C -1.870 175.695 177.584 -0.031 0.000 1.027 27 A CA -0.223 51.804 52.037 -0.016 0.000 0.759 27 A CB -0.794 18.200 19.000 -0.010 0.000 0.939 27 A HN -0.345 7.577 8.150 0.002 0.229 0.505 28 P HA -0.023 4.379 4.420 -0.030 0.000 0.271 28 P C -1.338 175.938 177.300 -0.040 0.000 1.216 28 P CA -0.606 62.476 63.100 -0.030 0.000 0.776 28 P CB 0.619 32.307 31.700 -0.020 0.000 0.881 29 V N 2.568 122.455 119.914 -0.045 0.000 2.529 29 V HA -0.466 3.609 4.120 -0.075 0.000 0.292 29 V C 0.802 176.875 176.094 -0.036 0.000 1.028 29 V CA 1.834 64.102 62.300 -0.054 0.000 1.074 29 V CB -0.127 31.664 31.823 -0.053 0.000 0.958 29 V HN 0.111 8.277 8.190 -0.041 0.000 0.481 30 G N 6.509 115.289 108.800 -0.033 0.000 2.168 30 G HA2 -0.237 3.716 3.960 -0.013 0.000 0.197 30 G HA3 -0.237 3.714 3.960 -0.015 0.000 0.197 30 G C -0.447 174.448 174.900 -0.009 0.000 0.997 30 G CA -0.471 44.619 45.100 -0.017 0.000 0.658 30 G HN 0.299 8.561 8.290 -0.045 0.000 0.513 31 T N 3.497 118.045 114.554 -0.010 0.000 2.907 31 T HA 0.072 4.418 4.350 -0.006 0.000 0.298 31 T C -0.614 174.094 174.700 0.014 0.000 1.017 31 T CA -0.268 61.830 62.100 -0.002 0.000 1.118 31 T CB 0.656 69.521 68.868 -0.005 0.000 0.948 31 T HN -0.677 7.551 8.240 -0.021 0.000 0.531 32 S N 5.938 121.641 115.700 0.006 0.000 2.399 32 S HA 0.103 4.697 4.470 0.018 -0.113 0.301 32 S C 0.252 174.854 174.600 0.004 0.000 1.093 32 S CA -0.386 57.819 58.200 0.007 0.000 1.077 32 S CB -0.499 62.699 63.200 -0.005 0.000 0.980 32 S HN 0.069 8.378 8.310 -0.003 0.000 0.494 33 V N 6.360 126.288 119.914 0.024 0.000 2.221 33 V HA -0.224 3.896 4.120 0.000 0.000 0.242 33 V C 0.248 176.322 176.094 -0.032 0.000 1.041 33 V CA 2.760 65.064 62.300 0.006 0.000 0.995 33 V CB 0.545 32.383 31.823 0.024 0.000 0.635 33 V HN 0.269 8.489 8.190 0.050 0.000 0.448 34 I N -2.861 117.681 120.570 -0.047 0.000 2.802 34 I HA 0.220 4.363 4.170 -0.044 0.000 0.298 34 I C -2.809 173.268 176.117 -0.066 0.000 1.176 34 I CA -0.949 60.316 61.300 -0.059 0.000 1.025 34 I CB 3.312 41.262 38.000 -0.083 0.000 1.243 34 I HN -0.753 7.430 8.210 -0.045 0.000 0.424 35 Q N 6.775 126.545 119.800 -0.050 0.000 2.325 35 Q HA 0.235 4.527 4.340 -0.080 0.000 0.270 35 Q C -1.446 174.541 176.000 -0.021 0.000 1.020 35 Q CA -0.971 54.804 55.803 -0.047 0.000 0.785 35 Q CB 1.289 30.015 28.738 -0.020 0.000 1.259 35 Q HN 0.256 8.504 8.270 -0.037 0.000 0.452 36 L N 6.753 127.943 121.223 -0.054 0.000 2.265 36 L HA 0.240 4.645 4.340 0.109 0.000 0.289 36 L C -1.014 175.925 176.870 0.115 0.000 1.033 36 L CA -0.854 54.018 54.840 0.053 0.000 0.814 36 L CB 0.484 42.568 42.059 0.043 0.000 1.203 36 L HN 0.015 8.160 8.230 -0.141 0.000 0.423 37 H N 6.781 125.895 119.070 0.074 0.000 2.685 37 H HA 0.112 4.695 4.556 0.044 0.000 0.286 37 H C -1.346 174.013 175.328 0.052 0.000 1.102 37 H CA -0.351 55.729 56.048 0.054 0.000 1.254 37 H CB 0.449 30.230 29.762 0.031 0.000 1.397 37 H HN 0.372 8.807 8.280 0.258 0.000 0.473 38 A N 9.393 132.110 122.820 -0.172 0.000 2.646 38 A HA 0.480 4.806 4.320 -0.187 -0.119 0.312 38 A C -1.320 176.113 177.584 -0.251 0.000 1.245 38 A CA -0.895 51.002 52.037 -0.234 0.000 0.755 38 A CB 1.429 20.154 19.000 -0.459 0.000 1.132 38 A HN -0.056 8.003 8.150 -0.153 0.000 0.458 39 T N 0.994 115.391 114.554 -0.261 0.000 2.867 39 T HA 0.179 4.417 4.350 -0.187 0.000 0.282 39 T C -0.446 174.177 174.700 -0.128 0.000 1.000 39 T CA -1.642 60.339 62.100 -0.197 0.000 1.042 39 T CB 1.674 70.430 68.868 -0.187 0.000 0.973 39 T HN -0.251 7.844 8.240 -0.242 0.000 0.465 40 D N 3.983 124.317 120.400 -0.110 0.000 2.349 40 D HA -0.104 4.480 4.640 -0.095 0.000 0.239 40 D C -0.552 175.713 176.300 -0.058 0.000 1.315 40 D CA 0.565 54.513 54.000 -0.086 0.000 0.937 40 D CB 0.582 41.335 40.800 -0.078 0.000 1.133 40 D HN 0.209 8.511 8.370 -0.114 0.000 0.489 41 A N -0.825 121.967 122.820 -0.047 0.000 2.589 41 A HA -0.280 4.023 4.320 -0.027 0.000 0.259 41 A C 0.396 177.966 177.584 -0.024 0.000 1.000 41 A CA 1.026 53.045 52.037 -0.031 0.000 0.847 41 A CB 0.022 19.006 19.000 -0.026 0.000 0.885 41 A HN 0.312 8.432 8.150 -0.050 0.000 0.508 42 D N 2.128 122.519 120.400 -0.015 0.000 2.268 42 D HA -0.409 4.229 4.640 -0.004 0.000 0.189 42 D C 1.095 177.391 176.300 -0.007 0.000 1.010 42 D CA 3.319 57.316 54.000 -0.006 0.000 0.862 42 D CB 0.175 40.977 40.800 0.003 0.000 0.943 42 D HN 0.097 8.459 8.370 -0.013 0.000 0.451 43 I N 0.855 121.421 120.570 -0.008 0.000 2.578 43 I HA -0.257 3.910 4.170 -0.005 0.000 0.286 43 I C -0.438 175.672 176.117 -0.012 0.000 1.126 43 I CA 0.619 61.914 61.300 -0.008 0.000 1.380 43 I CB -0.005 37.991 38.000 -0.007 0.000 1.408 43 I HN -0.483 7.729 8.210 -0.008 -0.007 0.532 44 G N 8.098 116.892 108.800 -0.011 0.000 3.445 44 G HA2 -0.161 3.792 3.960 -0.012 0.000 0.680 44 G HA3 -0.161 3.790 3.960 -0.015 0.000 0.680 44 G C -0.811 174.078 174.900 -0.020 0.000 0.972 44 G CA -0.528 44.563 45.100 -0.014 0.000 0.798 44 G HN -0.155 8.130 8.290 -0.008 0.000 0.461 45 S N 2.012 117.700 115.700 -0.019 0.000 2.422 45 S HA 0.070 4.520 4.470 -0.033 0.000 0.226 45 S C -0.666 173.918 174.600 -0.026 0.000 1.242 45 S CA -0.369 57.815 58.200 -0.026 0.000 1.231 45 S CB 0.536 63.722 63.200 -0.023 0.000 1.067 45 S HN 0.025 8.326 8.310 -0.015 0.000 0.462 46 N N 3.525 122.210 118.700 -0.025 0.000 3.331 46 N HA 0.089 4.817 4.740 -0.021 0.000 0.303 46 N C -1.761 173.731 175.510 -0.030 0.000 1.326 46 N CA -0.208 52.828 53.050 -0.024 0.000 1.207 46 N CB -1.482 36.994 38.487 -0.019 0.000 1.477 46 N HN 0.208 8.573 8.380 -0.025 0.000 0.541 47 A N 0.271 123.068 122.820 -0.038 0.000 2.588 47 A HA 0.272 4.567 4.320 -0.043 0.000 0.290 47 A C -2.155 175.396 177.584 -0.056 0.000 1.136 47 A CA -0.334 51.674 52.037 -0.048 0.000 0.681 47 A CB 2.311 21.275 19.000 -0.059 0.000 1.282 47 A HN -0.584 7.473 8.150 -0.037 0.070 0.421 48 E N 0.114 120.273 120.200 -0.068 0.000 2.235 48 E HA 0.295 4.604 4.350 -0.069 0.000 0.252 48 E C -1.921 174.603 176.600 -0.127 0.000 0.886 48 E CA -1.026 55.328 56.400 -0.078 0.000 0.767 48 E CB 0.795 30.462 29.700 -0.056 0.000 1.205 48 E HN 0.276 8.595 8.360 -0.068 0.000 0.421 49 I N 6.118 126.582 120.570 -0.177 0.000 2.337 49 I HA -0.091 4.057 4.170 -0.290 -0.151 0.291 49 I C -0.778 175.057 176.117 -0.469 0.000 1.046 49 I CA -0.181 60.921 61.300 -0.329 0.000 1.324 49 I CB 0.462 38.231 38.000 -0.385 0.000 1.409 49 I HN 0.396 8.522 8.210 -0.141 0.000 0.494 50 R N 6.880 127.126 120.500 -0.423 0.000 2.460 50 R HA 0.454 4.823 4.340 -0.270 -0.191 0.303 50 R C -1.241 174.805 176.300 -0.423 0.000 0.968 50 R CA -2.574 53.327 56.100 -0.333 0.000 0.889 50 R CB 2.030 32.249 30.300 -0.134 0.000 1.123 50 R HN -0.320 7.751 8.270 -0.331 0.000 0.455 51 Y N 1.941 122.235 120.300 -0.009 0.000 2.417 51 Y HA 0.642 5.461 4.550 0.011 -0.262 0.336 51 Y C 0.486 176.340 175.900 -0.077 0.000 0.961 51 Y CA -1.562 56.524 58.100 -0.023 0.000 1.215 51 Y CB -0.121 38.322 38.460 -0.029 0.000 1.120 51 Y HN 0.364 8.543 8.280 0.031 0.120 0.499 52 I N -2.454 118.148 120.570 0.054 0.000 3.062 52 I HA 0.353 4.544 4.170 0.035 0.000 0.316 52 I C -0.983 175.109 176.117 -0.042 0.000 1.041 52 I CA -1.840 59.480 61.300 0.033 0.000 1.069 52 I CB 2.431 40.485 38.000 0.089 0.000 1.300 52 I HN -0.253 7.996 8.210 0.065 0.000 0.518 53 F N -0.606 119.379 119.950 0.057 0.000 2.412 53 F HA 0.203 4.753 4.527 0.037 0.000 0.348 53 F C 1.642 177.462 175.800 0.033 0.000 1.102 53 F CA 0.399 58.423 58.000 0.040 0.000 1.196 53 F CB 0.490 39.510 39.000 0.033 0.000 1.144 53 F HN -0.119 8.415 8.300 0.389 0.000 0.541 54 G N 2.063 110.969 108.800 0.177 0.000 2.466 54 G HA2 -0.179 3.833 3.960 0.087 0.000 0.279 54 G HA3 -0.179 3.828 3.960 0.079 0.000 0.279 54 G C -1.567 173.401 174.900 0.113 0.000 1.410 54 G CA -0.449 44.717 45.100 0.110 0.000 1.065 54 G HN -0.094 8.287 8.290 0.152 0.000 0.547 55 A N -1.257 121.607 122.820 0.073 0.000 2.295 55 A HA 0.071 4.428 4.320 0.062 0.000 0.318 55 A C -0.093 177.521 177.584 0.050 0.000 1.134 55 A CA -0.024 52.047 52.037 0.057 0.000 0.827 55 A CB 1.114 20.138 19.000 0.041 0.000 1.136 55 A HN -0.155 8.031 8.150 0.059 0.000 0.493 56 Q N -1.433 118.390 119.800 0.039 0.000 2.470 56 Q HA -0.328 4.024 4.340 0.021 0.000 0.294 56 Q C -1.486 174.536 176.000 0.037 0.000 1.356 56 Q CA 0.581 56.402 55.803 0.029 0.000 0.805 56 Q CB -1.871 26.881 28.738 0.024 0.000 1.157 56 Q HN 0.367 8.658 8.270 0.036 0.000 0.431 57 V N -0.083 119.855 119.914 0.041 0.000 2.347 57 V HA 0.008 4.165 4.120 0.062 0.000 0.280 57 V C -1.047 175.044 176.094 -0.006 0.000 1.021 57 V CA -0.704 61.624 62.300 0.047 0.000 0.847 57 V CB 0.743 32.631 31.823 0.108 0.000 0.990 57 V HN -0.141 8.071 8.190 0.037 0.000 0.444 58 A N 8.328 131.155 122.820 0.012 0.000 2.520 58 A HA 0.078 4.391 4.320 -0.011 0.000 0.235 58 A C -0.585 176.967 177.584 -0.053 0.000 1.065 58 A CA -1.414 50.621 52.037 -0.003 0.000 0.764 58 A CB -0.494 18.527 19.000 0.035 0.000 1.002 58 A HN 0.382 8.556 8.150 0.040 0.000 0.502 59 P HA -0.164 4.148 4.420 -0.180 0.000 0.216 59 P C 0.765 178.024 177.300 -0.068 0.000 1.153 59 P CA 1.961 65.000 63.100 -0.102 0.000 0.844 59 P CB 0.335 31.994 31.700 -0.069 0.000 0.787 60 A N -1.387 121.426 122.820 -0.010 0.000 1.917 60 A HA -0.225 4.098 4.320 0.005 0.000 0.219 60 A C 2.014 179.629 177.584 0.052 0.000 1.182 60 A CA 3.533 55.585 52.037 0.025 0.000 0.633 60 A CB -1.408 17.628 19.000 0.061 0.000 0.819 60 A HN 0.261 8.410 8.150 -0.002 0.000 0.448 61 T N -0.709 113.897 114.554 0.086 0.000 2.788 61 T HA -0.338 4.123 4.350 0.184 0.000 0.268 61 T C 2.211 176.992 174.700 0.135 0.000 1.044 61 T CA 4.095 66.281 62.100 0.145 0.000 1.139 61 T CB -0.953 68.014 68.868 0.165 0.000 0.867 61 T HN 0.177 8.456 8.240 0.075 0.006 0.454 62 K N 1.034 121.404 120.400 -0.049 0.000 2.097 62 K HA -0.286 4.040 4.320 0.009 0.000 0.205 62 K C 1.772 178.384 176.600 0.020 0.000 1.050 62 K CA 3.297 59.495 56.287 -0.148 0.000 0.938 62 K CB -0.252 31.921 32.500 -0.546 0.000 0.718 62 K HN -0.370 7.690 8.250 -0.114 0.122 0.442 63 R N -1.428 119.066 120.500 -0.010 0.000 2.066 63 R HA -0.237 4.102 4.340 -0.001 0.000 0.224 63 R C 1.992 178.275 176.300 -0.029 0.000 1.122 63 R CA 2.358 58.451 56.100 -0.010 0.000 0.974 63 R CB 0.034 30.318 30.300 -0.026 0.000 0.871 63 R HN -0.759 7.385 8.270 -0.030 0.108 0.435 64 L N -2.952 118.242 121.223 -0.048 0.000 2.042 64 L HA -0.266 3.941 4.340 -0.222 0.000 0.210 64 L C -0.125 176.498 176.870 -0.411 0.000 1.076 64 L CA 3.189 57.898 54.840 -0.218 0.000 0.749 64 L CB 0.442 42.379 42.059 -0.204 0.000 0.893 64 L HN 0.008 8.235 8.230 -0.005 0.000 0.432 65 F N -5.179 114.748 119.950 -0.037 0.000 2.482 65 F HA 0.254 4.764 4.527 -0.027 0.000 0.331 65 F C -1.043 174.795 175.800 0.064 0.000 1.115 65 F CA -1.611 56.382 58.000 -0.011 0.000 0.955 65 F CB 2.615 41.591 39.000 -0.039 0.000 1.136 65 F HN -0.501 7.909 8.300 0.198 0.008 0.452 66 A N 5.186 128.123 122.820 0.195 0.000 2.260 66 A HA 0.365 4.859 4.320 0.195 -0.057 0.312 66 A C -2.142 175.525 177.584 0.138 0.000 1.321 66 A CA -1.079 51.053 52.037 0.158 0.000 0.928 66 A CB 0.945 19.995 19.000 0.083 0.000 1.158 66 A HN 0.505 8.743 8.150 0.148 0.000 0.542 67 L N 5.576 126.885 121.223 0.144 0.000 2.265 67 L HA 0.504 4.981 4.340 -0.035 -0.159 0.289 67 L C -1.089 175.782 176.870 0.002 0.000 1.033 67 L CA -1.127 53.702 54.840 -0.020 0.000 0.814 67 L CB 1.595 43.468 42.059 -0.311 0.000 1.203 67 L HN 0.175 8.563 8.230 0.263 0.000 0.423 68 N N 7.400 126.099 118.700 -0.000 0.000 2.431 68 N HA -0.076 4.700 4.740 0.061 0.000 0.265 68 N C -0.152 175.417 175.510 0.099 0.000 1.184 68 N CA 0.073 53.150 53.050 0.044 0.000 0.943 68 N CB 0.825 39.333 38.487 0.035 0.000 1.080 68 N HN 0.018 8.382 8.380 -0.026 0.000 0.477 69 N N 1.847 120.617 118.700 0.117 0.000 2.421 69 N HA 0.028 5.067 4.740 0.211 -0.173 0.201 69 N C -0.386 175.218 175.510 0.157 0.000 1.198 69 N CA 1.300 54.440 53.050 0.150 0.000 0.838 69 N CB -0.000 38.542 38.487 0.093 0.000 1.011 69 N HN 0.347 8.783 8.380 0.095 0.000 0.463 70 T N -8.359 106.311 114.554 0.194 0.000 2.964 70 T HA 0.218 4.621 4.350 0.089 0.000 0.250 70 T C -0.346 174.506 174.700 0.254 0.000 0.982 70 T CA 0.513 62.704 62.100 0.151 0.000 0.959 70 T CB 1.383 70.302 68.868 0.086 0.000 1.141 70 T HN -0.124 8.105 8.240 0.185 0.122 0.494 71 T N -4.990 109.734 114.554 0.283 0.000 2.966 71 T HA 0.126 4.659 4.350 0.305 0.000 0.254 71 T C 0.514 175.103 174.700 -0.186 0.000 0.961 71 T CA -0.367 61.854 62.100 0.202 0.000 0.915 71 T CB 2.314 71.224 68.868 0.069 0.000 1.186 71 T HN -0.936 7.436 8.240 0.220 0.000 0.505 72 G N 1.672 110.257 108.800 -0.359 0.000 2.160 72 G HA2 -0.333 3.362 3.960 -0.587 0.000 0.244 72 G HA3 -0.333 2.204 3.960 -2.372 0.000 0.244 72 G C -1.235 173.384 174.900 -0.468 0.000 1.022 72 G CA 0.422 44.923 45.100 -0.998 0.000 0.741 72 G HN -0.138 8.085 8.290 0.055 0.101 0.508 73 L N 0.049 121.139 121.223 -0.222 0.000 2.312 73 L HA 0.378 4.632 4.340 -0.142 0.000 0.281 73 L C -1.965 174.854 176.870 -0.085 0.000 1.070 73 L CA -0.584 54.181 54.840 -0.126 0.000 0.805 73 L CB 1.867 43.891 42.059 -0.058 0.000 1.174 73 L HN -0.959 7.152 8.230 -0.153 0.027 0.434 74 I N 7.276 127.804 120.570 -0.070 0.000 2.339 74 I HA 0.506 4.846 4.170 0.002 -0.169 0.290 74 I C -0.965 175.181 176.117 0.048 0.000 0.994 74 I CA -0.843 60.446 61.300 -0.018 0.000 1.191 74 I CB 1.056 39.014 38.000 -0.069 0.000 1.343 74 I HN 0.452 8.613 8.210 -0.082 0.000 0.458 75 T N 4.419 119.034 114.554 0.101 0.000 2.903 75 T HA 0.711 5.264 4.350 0.096 -0.145 0.299 75 T C -0.404 174.363 174.700 0.112 0.000 1.093 75 T CA -2.265 59.893 62.100 0.096 0.000 1.002 75 T CB 3.252 72.144 68.868 0.039 0.000 1.127 75 T HN 0.141 8.446 8.240 0.108 0.000 0.488 76 V N 3.151 123.092 119.914 0.045 0.000 2.509 76 V HA -0.369 3.552 4.120 -0.331 0.000 0.297 76 V C -0.086 175.927 176.094 -0.135 0.000 1.014 76 V CA 2.663 64.882 62.300 -0.135 0.000 1.127 76 V CB -0.450 31.294 31.823 -0.132 0.000 0.925 76 V HN 0.625 8.746 8.190 0.053 0.101 0.480 77 Q N 9.514 129.188 119.800 -0.210 0.000 2.390 77 Q HA 0.053 4.350 4.340 -0.071 0.000 0.216 77 Q C 0.150 176.067 176.000 -0.139 0.000 0.916 77 Q CA 0.793 56.523 55.803 -0.123 0.000 0.911 77 Q CB 1.923 30.615 28.738 -0.075 0.000 1.035 77 Q HN 0.507 8.548 8.270 -0.382 0.000 0.541 78 R N -2.290 118.081 120.500 -0.215 0.000 2.734 78 R HA 0.207 4.475 4.340 -0.120 0.000 0.271 78 R C -1.933 174.247 176.300 -0.199 0.000 1.021 78 R CA -1.387 54.615 56.100 -0.164 0.000 0.893 78 R CB 2.831 33.058 30.300 -0.122 0.000 1.244 78 R HN -0.381 7.687 8.270 -0.336 0.000 0.464 79 S N 0.121 115.744 115.700 -0.127 0.000 2.558 79 S HA -0.132 4.272 4.470 -0.111 0.000 0.291 79 S C 0.182 174.716 174.600 -0.110 0.000 1.306 79 S CA 1.068 59.206 58.200 -0.105 0.000 1.056 79 S CB 0.284 63.448 63.200 -0.059 0.000 0.836 79 S HN 0.092 8.344 8.310 -0.096 0.000 0.504 80 L N 2.368 123.538 121.223 -0.088 0.000 2.365 80 L HA 0.268 4.586 4.340 -0.036 0.000 0.267 80 L C -1.007 175.879 176.870 0.028 0.000 1.033 80 L CA -1.007 53.816 54.840 -0.027 0.000 0.802 80 L CB 1.325 43.391 42.059 0.011 0.000 1.267 80 L HN -0.417 7.767 8.230 -0.078 0.000 0.457 81 D N -0.880 119.565 120.400 0.075 0.000 2.696 81 D HA 0.253 4.917 4.640 0.040 0.000 0.251 81 D C -0.372 175.970 176.300 0.070 0.000 1.188 81 D CA -0.414 53.620 54.000 0.058 0.000 0.876 81 D CB 2.902 43.727 40.800 0.043 0.000 1.334 81 D HN 0.203 8.648 8.370 0.126 0.000 0.540 82 R N 4.818 125.348 120.500 0.051 0.000 2.062 82 R HA -0.093 4.470 4.340 0.049 -0.193 0.226 82 R C 0.743 177.055 176.300 0.020 0.000 1.125 82 R CA 2.018 58.142 56.100 0.040 0.000 0.966 82 R CB -0.071 30.251 30.300 0.036 0.000 0.861 82 R HN 0.490 8.785 8.270 0.042 0.000 0.433 83 E N -1.692 118.518 120.200 0.018 0.000 2.108 83 E HA -0.239 4.115 4.350 0.007 0.000 0.203 83 E C 1.475 178.078 176.600 0.005 0.000 1.022 83 E CA 1.961 58.367 56.400 0.010 0.000 0.823 83 E CB -0.166 29.540 29.700 0.010 0.000 0.744 83 E HN 0.063 8.436 8.360 0.021 0.000 0.456 84 E N -1.759 118.447 120.200 0.010 0.000 2.001 84 E HA -0.122 4.230 4.350 0.002 0.000 0.193 84 E C 0.630 177.221 176.600 -0.015 0.000 0.994 84 E CA 1.318 57.721 56.400 0.006 0.000 0.815 84 E CB 0.470 30.182 29.700 0.021 0.000 0.770 84 E HN -0.280 8.088 8.360 0.019 0.003 0.453 85 T N -2.229 112.310 114.554 -0.026 0.000 2.841 85 T HA 0.144 4.436 4.350 -0.097 0.000 0.283 85 T C -1.284 173.356 174.700 -0.100 0.000 1.000 85 T CA -1.588 60.447 62.100 -0.109 0.000 0.977 85 T CB 0.848 69.563 68.868 -0.254 0.000 0.979 85 T HN -0.538 7.707 8.240 0.008 0.000 0.446 86 A N 6.640 129.397 122.820 -0.105 0.000 1.963 86 A HA 0.309 4.620 4.320 -0.014 0.000 0.207 86 A C -1.090 176.455 177.584 -0.065 0.000 1.243 86 A CA 0.903 52.909 52.037 -0.052 0.000 0.728 86 A CB 1.001 19.984 19.000 -0.028 0.000 0.895 86 A HN 0.601 8.683 8.150 -0.114 0.000 0.467 87 I N -3.329 117.167 120.570 -0.123 0.000 2.433 87 I HA 0.406 4.717 4.170 -0.030 -0.159 0.292 87 I C -1.187 174.814 176.117 -0.192 0.000 1.001 87 I CA -1.390 59.854 61.300 -0.094 0.000 1.119 87 I CB 2.610 40.580 38.000 -0.051 0.000 1.289 87 I HN -0.488 7.639 8.210 -0.139 0.000 0.438 88 H N 7.708 126.767 119.070 -0.020 0.000 2.551 88 H HA 0.348 4.896 4.556 -0.014 0.000 0.321 88 H C -1.184 174.096 175.328 -0.081 0.000 1.028 88 H CA -0.982 55.036 56.048 -0.049 0.000 1.215 88 H CB 2.126 31.825 29.762 -0.104 0.000 1.414 88 H HN 0.129 8.450 8.280 0.068 0.000 0.480 89 K N 6.845 127.283 120.400 0.062 0.000 2.347 89 K HA 0.392 4.874 4.320 -0.012 -0.169 0.262 89 K C -1.366 175.247 176.600 0.021 0.000 1.052 89 K CA -0.782 55.514 56.287 0.014 0.000 0.946 89 K CB 0.754 33.257 32.500 0.004 0.000 1.220 89 K HN 0.381 8.676 8.250 0.075 0.000 0.450 90 V N 7.719 127.618 119.914 -0.024 0.000 2.555 90 V HA 0.222 4.375 4.120 0.054 0.000 0.302 90 V C -1.309 174.751 176.094 -0.057 0.000 1.038 90 V CA -2.372 59.920 62.300 -0.013 0.000 0.887 90 V CB 2.378 34.168 31.823 -0.055 0.000 0.991 90 V HN 0.342 8.495 8.190 -0.061 0.000 0.434 91 T N 7.859 122.397 114.554 -0.027 0.000 2.823 91 T HA 0.622 5.127 4.350 -0.118 -0.226 0.279 91 T C -1.016 173.625 174.700 -0.098 0.000 0.998 91 T CA -1.082 60.976 62.100 -0.070 0.000 0.994 91 T CB 1.929 70.782 68.868 -0.025 0.000 0.960 91 T HN 0.190 8.453 8.240 0.038 0.000 0.448 92 V N 5.429 125.247 119.914 -0.160 0.000 2.581 92 V HA 0.500 4.712 4.120 -0.102 -0.154 0.303 92 V C -1.579 174.530 176.094 0.025 0.000 1.041 92 V CA -1.974 60.259 62.300 -0.111 0.000 0.907 92 V CB 2.137 33.856 31.823 -0.174 0.000 0.994 92 V HN 0.452 8.507 8.190 -0.225 0.000 0.442 93 L N 4.618 125.929 121.223 0.146 0.000 2.349 93 L HA 0.768 5.543 4.340 0.264 -0.277 0.278 93 L C -1.387 175.614 176.870 0.218 0.000 0.996 93 L CA -1.597 53.363 54.840 0.201 0.000 0.825 93 L CB 2.871 44.991 42.059 0.103 0.000 1.243 93 L HN -0.337 7.960 8.230 0.112 0.000 0.412 94 A N 4.393 127.363 122.820 0.251 0.000 2.258 94 A HA 0.722 5.098 4.320 -0.232 -0.196 0.316 94 A C -1.243 176.275 177.584 -0.111 0.000 1.279 94 A CA -1.817 50.191 52.037 -0.048 0.000 0.876 94 A CB 1.930 20.858 19.000 -0.121 0.000 1.170 94 A HN 0.140 8.515 8.150 0.376 0.000 0.520 95 S N 3.717 119.323 115.700 -0.156 0.000 2.566 95 S HA 0.382 4.799 4.470 -0.089 0.000 0.324 95 S C -0.791 173.725 174.600 -0.139 0.000 1.081 95 S CA -1.346 56.787 58.200 -0.112 0.000 1.105 95 S CB 1.929 65.088 63.200 -0.067 0.000 0.981 95 S HN -0.391 7.790 8.310 -0.215 0.000 0.464 96 D N 6.123 126.448 120.400 -0.125 0.000 2.369 96 D HA 0.077 4.639 4.640 -0.131 0.000 0.231 96 D C -0.081 176.171 176.300 -0.079 0.000 0.967 96 D CA 0.290 54.221 54.000 -0.115 0.000 0.905 96 D CB 1.114 41.844 40.800 -0.118 0.000 1.044 96 D HN 0.357 8.659 8.370 -0.113 0.000 0.487 97 G N -2.399 106.362 108.800 -0.065 0.000 4.340 97 G HA2 -0.025 3.909 3.960 -0.043 0.000 0.232 97 G HA3 -0.025 3.908 3.960 -0.045 0.000 0.232 97 G C -1.383 173.494 174.900 -0.038 0.000 3.572 97 G CA -0.372 44.700 45.100 -0.047 0.000 0.648 97 G HN -0.107 8.142 8.290 -0.069 0.000 0.221 98 S N -1.262 114.416 115.700 -0.037 0.000 2.732 98 S HA 0.429 4.884 4.470 -0.025 0.000 0.293 98 S C 0.662 175.250 174.600 -0.020 0.000 1.159 98 S CA -1.062 57.121 58.200 -0.028 0.000 0.847 98 S CB 1.969 65.151 63.200 -0.031 0.000 1.169 98 S HN -0.656 7.629 8.310 -0.041 0.000 0.501 99 S N 0.827 116.519 115.700 -0.014 0.000 2.404 99 S HA -0.193 4.273 4.470 -0.007 0.000 0.230 99 S C -0.226 174.371 174.600 -0.005 0.000 1.046 99 S CA 2.410 60.605 58.200 -0.008 0.000 1.135 99 S CB 0.099 63.297 63.200 -0.004 0.000 1.056 99 S HN 0.371 8.673 8.310 -0.014 0.000 0.426 100 T N -2.854 111.699 114.554 -0.002 0.000 2.912 100 T HA 0.312 4.664 4.350 0.003 0.000 0.299 100 T C -2.465 172.238 174.700 0.005 0.000 1.052 100 T CA -3.496 58.607 62.100 0.005 0.000 0.996 100 T CB 1.905 70.781 68.868 0.013 0.000 1.070 100 T HN -0.518 7.720 8.240 -0.004 0.000 0.465 101 P HA 0.022 4.485 4.420 -0.013 -0.051 0.275 101 P C -1.658 175.680 177.300 0.064 0.000 1.270 101 P CA -0.581 62.529 63.100 0.018 0.000 0.791 101 P CB 0.755 32.470 31.700 0.024 0.000 1.089 102 A N -0.579 122.308 122.820 0.111 0.000 2.310 102 A HA 0.285 4.694 4.320 0.149 0.000 0.299 102 A C -1.273 176.532 177.584 0.369 0.000 1.147 102 A CA -0.859 51.312 52.037 0.224 0.000 0.818 102 A CB 1.656 20.779 19.000 0.206 0.000 1.096 102 A HN -0.126 8.067 8.150 0.071 0.000 0.495 103 R N 0.764 121.399 120.500 0.225 0.000 2.474 103 R HA 0.812 5.371 4.340 0.087 -0.167 0.295 103 R C -1.263 175.010 176.300 -0.046 0.000 0.980 103 R CA -1.391 54.764 56.100 0.091 0.000 0.934 103 R CB 1.804 32.131 30.300 0.045 0.000 1.101 103 R HN 0.124 8.501 8.270 0.178 0.000 0.469 104 A N 4.126 126.788 122.820 -0.262 0.000 2.408 104 A HA 0.434 4.594 4.320 -0.266 0.000 0.295 104 A C -2.081 175.339 177.584 -0.274 0.000 1.040 104 A CA -0.660 51.127 52.037 -0.417 0.000 0.707 104 A CB 3.380 21.741 19.000 -1.065 0.000 1.235 104 A HN 0.237 8.258 8.150 -0.215 0.000 0.418 105 T N 6.110 120.557 114.554 -0.178 0.000 2.909 105 T HA 0.267 4.547 4.350 -0.117 0.000 0.286 105 T C -0.897 173.724 174.700 -0.132 0.000 1.002 105 T CA 0.211 62.236 62.100 -0.124 0.000 1.074 105 T CB 1.366 70.190 68.868 -0.073 0.000 0.984 105 T HN -0.071 8.077 8.240 -0.154 0.000 0.495 106 V N 6.012 125.856 119.914 -0.116 0.000 2.532 106 V HA 0.288 4.346 4.120 -0.103 0.000 0.294 106 V C -1.563 174.479 176.094 -0.088 0.000 1.036 106 V CA -0.911 61.321 62.300 -0.114 0.000 0.876 106 V CB 2.724 34.455 31.823 -0.154 0.000 1.012 106 V HN 0.078 8.208 8.190 -0.101 0.000 0.432 107 T N 9.843 124.360 114.554 -0.062 0.000 2.767 107 T HA 0.496 5.009 4.350 -0.035 -0.184 0.284 107 T C -0.926 173.755 174.700 -0.032 0.000 0.973 107 T CA 0.154 62.231 62.100 -0.038 0.000 0.996 107 T CB 0.991 69.846 68.868 -0.021 0.000 0.927 107 T HN 0.102 8.308 8.240 -0.057 0.000 0.456 108 I N 7.244 127.801 120.570 -0.022 0.000 2.382 108 I HA 0.173 4.454 4.170 -0.004 -0.113 0.285 108 I C -1.478 174.675 176.117 0.060 0.000 1.007 108 I CA -0.945 60.353 61.300 -0.003 0.000 1.142 108 I CB 0.925 38.876 38.000 -0.082 0.000 1.289 108 I HN 0.525 8.730 8.210 -0.008 0.000 0.453 109 N N 8.119 126.859 118.700 0.066 0.000 2.444 109 N HA 0.238 5.013 4.740 0.058 0.000 0.271 109 N C -0.947 174.624 175.510 0.103 0.000 1.069 109 N CA 0.108 53.203 53.050 0.075 0.000 0.965 109 N CB 1.856 40.385 38.487 0.069 0.000 1.092 109 N HN 0.541 8.960 8.380 0.065 0.000 0.476 110 V N 6.328 126.303 119.914 0.101 0.000 2.432 110 V HA 0.275 4.697 4.120 0.126 -0.226 0.271 110 V C -0.120 176.024 176.094 0.082 0.000 1.046 110 V CA 0.013 62.379 62.300 0.110 0.000 0.945 110 V CB 0.220 32.115 31.823 0.120 0.000 0.992 110 V HN -0.187 8.051 8.190 0.080 0.000 0.471 111 T N 5.269 119.874 114.554 0.085 0.000 2.867 111 T HA 0.231 4.619 4.350 0.063 0.000 0.282 111 T C 0.009 174.743 174.700 0.056 0.000 1.000 111 T CA -1.952 60.192 62.100 0.073 0.000 1.042 111 T CB 1.689 70.615 68.868 0.097 0.000 0.973 111 T HN -0.052 8.243 8.240 0.092 0.000 0.465 112 D N 3.486 123.912 120.400 0.044 0.000 2.319 112 D HA -0.104 4.555 4.640 0.032 0.000 0.235 112 D C -0.592 175.727 176.300 0.033 0.000 1.304 112 D CA 1.666 55.687 54.000 0.033 0.000 0.894 112 D CB 0.904 41.719 40.800 0.026 0.000 1.183 112 D HN 0.267 8.662 8.370 0.041 0.000 0.472 113 V N -5.238 114.691 119.914 0.025 0.000 2.569 113 V HA 0.208 4.343 4.120 0.024 0.000 0.301 113 V C -1.199 174.905 176.094 0.016 0.000 1.044 113 V CA -1.070 61.243 62.300 0.021 0.000 0.874 113 V CB 1.979 33.813 31.823 0.018 0.000 1.002 113 V HN -0.109 8.094 8.190 0.022 0.000 0.424 114 N N 0.000 118.709 118.700 0.015 0.000 1.763 114 N HA 0.000 4.747 4.740 0.011 0.000 0.220 114 N CA 0.000 53.057 53.050 0.012 0.000 0.885 114 N CB 0.000 38.494 38.487 0.012 0.000 1.341 114 N HN 0.000 8.390 8.380 0.017 0.000 0.667