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 2ysx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMVP CWNHGNITRS KAEELLSRTG KDGSFLVRAS ESISRAYALC DATA SEQUENCE VLYRNCVYTY RILPNEDDKF TVQASEGVSM RFFTKLDQLI EFYKKENMGL DATA SEQUENCE VTHLQYPVPL EEEDTGDDP 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N -0.088 115.617 115.700 0.007 0.000 2.745 2 S HA 0.743 5.218 4.470 0.007 0.000 0.306 2 S C -0.612 173.996 174.600 0.013 0.000 1.137 2 S CA -0.456 57.749 58.200 0.008 0.000 0.900 2 S CB 2.227 65.431 63.200 0.006 0.000 1.176 2 S HN 0.293 8.608 8.310 0.008 0.000 0.520 3 S N -1.071 114.638 115.700 0.015 0.000 2.643 3 S HA 0.687 5.172 4.470 0.024 0.000 0.270 3 S C -1.643 172.968 174.600 0.019 0.000 1.166 3 S CA -0.720 57.494 58.200 0.023 0.000 0.815 3 S CB 2.682 65.902 63.200 0.033 0.000 1.139 3 S HN 0.573 8.890 8.310 0.012 0.000 0.472 4 G N 0.646 109.461 108.800 0.025 0.000 2.325 4 G HA2 0.120 4.087 3.960 0.012 0.000 0.297 4 G HA3 0.120 4.086 3.960 0.009 0.000 0.297 4 G C -2.402 172.511 174.900 0.021 0.000 1.448 4 G CA 0.677 45.787 45.100 0.016 0.000 0.838 4 G HN 0.232 8.542 8.290 0.033 0.000 0.579 5 S N -0.681 115.027 115.700 0.013 0.000 2.556 5 S HA 0.202 4.686 4.470 0.023 0.000 0.271 5 S C -0.943 173.661 174.600 0.007 0.000 1.135 5 S CA -0.203 58.007 58.200 0.017 0.000 0.858 5 S CB 2.377 65.592 63.200 0.026 0.000 1.114 5 S HN -0.082 8.229 8.310 0.002 0.000 0.468 6 S N 1.903 117.610 115.700 0.011 0.000 2.513 6 S HA 0.241 4.712 4.470 0.001 0.000 0.276 6 S C -0.525 174.079 174.600 0.006 0.000 1.254 6 S CA -0.198 58.005 58.200 0.006 0.000 1.053 6 S CB 0.341 63.547 63.200 0.009 0.000 0.958 6 S HN 0.259 8.579 8.310 0.017 0.000 0.491 7 G N 4.329 113.129 108.800 -0.001 0.000 2.428 7 G HA2 -0.163 3.797 3.960 0.001 0.000 0.681 7 G HA3 -0.163 3.800 3.960 0.005 0.000 0.681 7 G C -1.549 173.344 174.900 -0.013 0.000 1.340 7 G CA -0.925 44.175 45.100 -0.001 0.000 0.915 7 G HN -0.073 8.215 8.290 -0.005 0.000 0.645 8 M N 0.064 119.657 119.600 -0.012 0.000 2.233 8 M HA -0.095 4.367 4.480 -0.030 0.000 0.307 8 M C -0.686 175.586 176.300 -0.046 0.000 1.026 8 M CA 1.272 56.557 55.300 -0.025 0.000 1.109 8 M CB 0.424 33.017 32.600 -0.012 0.000 1.463 8 M HN -0.117 8.170 8.290 -0.004 0.000 0.436 9 V N -1.043 118.824 119.914 -0.078 0.000 2.971 9 V HA 0.475 4.513 4.120 -0.136 0.000 0.309 9 V C -1.833 174.140 176.094 -0.202 0.000 1.130 9 V CA -3.201 59.014 62.300 -0.142 0.000 0.964 9 V CB 0.429 32.160 31.823 -0.153 0.000 1.029 9 V HN -0.396 7.750 8.190 -0.073 0.000 0.427 10 P HA 0.369 4.647 4.420 -0.237 0.000 0.288 10 P C -1.790 175.212 177.300 -0.497 0.000 1.291 10 P CA -0.180 62.635 63.100 -0.475 0.000 0.766 10 P CB 1.601 32.669 31.700 -1.055 0.000 1.242 11 C N -6.625 112.389 119.300 -0.477 0.000 3.364 11 C HA 0.184 4.434 4.460 -0.351 0.000 0.340 11 C C -0.729 174.061 174.990 -0.334 0.000 1.336 11 C CA -0.494 58.321 59.018 -0.339 0.000 1.778 11 C CB 2.223 29.863 27.740 -0.168 0.000 2.398 11 C HN -0.127 7.832 8.230 -0.451 0.000 0.667 12 W N -3.884 117.331 121.300 -0.142 0.000 2.905 12 W HA 0.116 4.658 4.660 -0.197 0.000 0.251 12 W C -0.839 175.682 176.519 0.004 0.000 1.305 12 W CA -0.655 56.585 57.345 -0.174 0.000 1.465 12 W CB -0.548 28.701 29.460 -0.353 0.000 1.122 12 W HN -0.411 7.301 8.180 -0.780 0.000 0.659 13 N N 0.960 119.419 118.700 -0.402 0.000 3.324 13 N HA -0.015 4.794 4.740 0.116 0.000 0.302 13 N C -0.624 174.834 175.510 -0.087 0.000 1.360 13 N CA -1.245 51.657 53.050 -0.246 0.000 1.190 13 N CB -0.946 37.131 38.487 -0.682 0.000 1.462 13 N HN -0.048 7.748 8.380 -0.880 0.056 0.532 14 H N 0.882 119.912 119.070 -0.066 0.000 2.296 14 H HA -0.377 4.136 4.556 -0.072 0.000 0.291 14 H C 0.830 176.142 175.328 -0.028 0.000 1.074 14 H CA 2.723 58.744 56.048 -0.046 0.000 1.176 14 H CB 0.565 30.321 29.762 -0.010 0.000 1.357 14 H HN -0.403 8.089 8.280 0.452 0.059 0.520 15 G N -3.850 105.051 108.800 0.169 0.000 2.247 15 G HA2 -0.193 3.840 3.960 0.122 0.000 0.229 15 G HA3 -0.193 3.809 3.960 0.070 0.000 0.229 15 G C -2.213 172.742 174.900 0.091 0.000 1.345 15 G CA -0.674 44.490 45.100 0.108 0.000 1.100 15 G HN -0.514 7.908 8.290 0.220 0.000 0.473 16 N N 2.565 121.297 118.700 0.053 0.000 2.421 16 N HA -0.070 4.683 4.740 0.023 0.000 0.260 16 N C -0.524 175.002 175.510 0.027 0.000 1.173 16 N CA -0.143 52.924 53.050 0.028 0.000 0.960 16 N CB -1.626 36.867 38.487 0.010 0.000 1.273 16 N HN 0.066 8.473 8.380 0.045 0.000 0.497 17 I N -1.613 118.971 120.570 0.024 0.000 2.969 17 I HA 0.533 4.712 4.170 0.015 0.000 0.307 17 I C -1.519 174.597 176.117 -0.001 0.000 1.149 17 I CA -1.970 59.338 61.300 0.014 0.000 1.008 17 I CB 3.439 41.450 38.000 0.017 0.000 1.232 17 I HN -0.463 7.762 8.210 0.025 0.000 0.435 18 T N 0.441 114.992 114.554 -0.005 0.000 2.828 18 T HA 0.145 4.489 4.350 -0.010 0.000 0.290 18 T C 1.125 175.814 174.700 -0.019 0.000 1.019 18 T CA -1.785 60.309 62.100 -0.011 0.000 1.031 18 T CB 1.763 70.626 68.868 -0.010 0.000 1.001 18 T HN -0.024 8.215 8.240 -0.002 0.000 0.531 19 R N 3.038 123.525 120.500 -0.020 0.000 2.088 19 R HA -0.445 3.878 4.340 -0.028 0.000 0.232 19 R C 1.902 178.185 176.300 -0.029 0.000 1.136 19 R CA 4.084 60.168 56.100 -0.026 0.000 0.926 19 R CB -0.287 29.997 30.300 -0.027 0.000 0.837 19 R HN 0.702 8.962 8.270 -0.018 0.000 0.429 20 S N -1.989 113.696 115.700 -0.025 0.000 2.414 20 S HA -0.376 4.079 4.470 -0.025 0.000 0.241 20 S C 1.934 176.520 174.600 -0.024 0.000 1.079 20 S CA 3.711 61.897 58.200 -0.023 0.000 1.087 20 S CB -0.622 62.568 63.200 -0.017 0.000 0.927 20 S HN 0.015 8.312 8.310 -0.022 0.000 0.456 21 K N 0.541 120.925 120.400 -0.025 0.000 1.985 21 K HA -0.214 4.251 4.320 -0.019 -0.156 0.210 21 K C 1.799 178.365 176.600 -0.057 0.000 1.047 21 K CA 2.700 58.970 56.287 -0.029 0.000 0.932 21 K CB -0.567 31.920 32.500 -0.021 0.000 0.716 21 K HN -0.795 7.339 8.250 -0.022 0.102 0.439 22 A N -1.498 121.278 122.820 -0.074 0.000 1.894 22 A HA -0.386 3.827 4.320 -0.179 0.000 0.220 22 A C 2.525 180.066 177.584 -0.073 0.000 1.237 22 A CA 3.236 55.212 52.037 -0.102 0.000 0.660 22 A CB -1.142 17.818 19.000 -0.066 0.000 0.835 22 A HN -0.496 7.619 8.150 -0.058 0.000 0.461 23 E N -2.572 117.601 120.200 -0.044 0.000 2.028 23 E HA -0.407 3.933 4.350 -0.017 0.000 0.191 23 E C 2.000 178.588 176.600 -0.020 0.000 0.988 23 E CA 2.868 59.252 56.400 -0.027 0.000 0.799 23 E CB -0.164 29.519 29.700 -0.027 0.000 0.755 23 E HN -0.691 7.644 8.360 -0.042 0.000 0.447 24 E N 0.539 120.727 120.200 -0.021 0.000 2.095 24 E HA -0.439 3.906 4.350 -0.009 0.000 0.212 24 E C 2.314 178.912 176.600 -0.004 0.000 1.044 24 E CA 3.097 59.490 56.400 -0.012 0.000 0.857 24 E CB -0.102 29.592 29.700 -0.010 0.000 0.764 24 E HN -0.251 8.093 8.360 -0.026 0.000 0.462 25 L N -2.384 118.833 121.223 -0.009 0.000 1.956 25 L HA -0.435 3.922 4.340 0.029 0.000 0.216 25 L C 2.422 179.302 176.870 0.016 0.000 1.073 25 L CA 2.875 57.722 54.840 0.012 0.000 0.762 25 L CB -0.324 41.736 42.059 0.003 0.000 0.889 25 L HN -0.165 8.049 8.230 -0.027 0.000 0.433 26 L N -3.149 118.078 121.223 0.006 0.000 2.010 26 L HA -0.577 3.788 4.340 0.041 0.000 0.219 26 L C 2.454 179.341 176.870 0.028 0.000 1.077 26 L CA 3.199 58.056 54.840 0.028 0.000 0.773 26 L CB -0.768 41.312 42.059 0.036 0.000 0.892 26 L HN -0.854 7.366 8.230 -0.017 0.000 0.436 27 S N -2.040 113.670 115.700 0.016 0.000 2.378 27 S HA -0.447 4.031 4.470 0.013 0.000 0.229 27 S C 1.835 176.441 174.600 0.011 0.000 1.052 27 S CA 3.431 61.638 58.200 0.011 0.000 1.084 27 S CB -0.211 62.990 63.200 0.003 0.000 0.950 27 S HN 0.092 8.407 8.310 0.009 0.000 0.440 28 R N -0.790 119.716 120.500 0.010 0.000 2.154 28 R HA -0.326 4.016 4.340 0.004 0.000 0.236 28 R C 2.773 179.077 176.300 0.007 0.000 1.121 28 R CA 2.488 58.593 56.100 0.008 0.000 0.915 28 R CB -0.256 30.052 30.300 0.012 0.000 0.856 28 R HN -0.537 7.740 8.270 0.011 0.000 0.431 29 T N -1.766 112.796 114.554 0.013 0.000 2.580 29 T HA -0.280 4.066 4.350 -0.006 0.000 0.265 29 T C 1.674 176.379 174.700 0.009 0.000 1.063 29 T CA 2.334 64.439 62.100 0.009 0.000 1.170 29 T CB 0.218 69.103 68.868 0.029 0.000 0.863 29 T HN -0.702 7.550 8.240 0.021 0.000 0.418 30 G N 1.532 110.346 108.800 0.023 0.000 2.198 30 G HA2 -0.437 3.537 3.960 0.024 0.000 0.257 30 G HA3 -0.437 3.528 3.960 0.009 0.000 0.257 30 G C -1.144 173.773 174.900 0.027 0.000 1.042 30 G CA 0.450 45.562 45.100 0.020 0.000 0.791 30 G HN -0.152 8.158 8.290 0.033 0.000 0.502 31 K N -0.645 119.788 120.400 0.054 0.000 2.123 31 K HA 0.167 4.522 4.320 0.057 0.000 0.259 31 K C -0.677 175.988 176.600 0.108 0.000 0.960 31 K CA -1.270 55.066 56.287 0.083 0.000 0.872 31 K CB 1.545 34.116 32.500 0.118 0.000 1.079 31 K HN -0.541 7.748 8.250 0.065 0.000 0.440 32 D N 2.289 122.750 120.400 0.102 0.000 2.856 32 D HA -0.003 4.698 4.640 0.100 0.000 0.242 32 D C -0.566 175.804 176.300 0.117 0.000 1.226 32 D CA 0.238 54.301 54.000 0.106 0.000 0.855 32 D CB -1.226 39.611 40.800 0.062 0.000 1.065 32 D HN 0.419 8.849 8.370 0.099 0.000 0.462 33 G N -4.335 104.537 108.800 0.120 0.000 5.068 33 G HA2 0.061 3.952 3.960 -0.116 0.000 0.218 33 G HA3 0.061 3.964 3.960 -0.096 0.000 0.218 33 G C -1.184 173.806 174.900 0.150 0.000 0.891 33 G CA 0.215 45.315 45.100 0.001 0.000 0.776 33 G HN -0.426 7.841 8.290 0.165 0.121 0.284 34 S N 2.860 118.692 115.700 0.219 0.000 2.610 34 S HA 0.808 5.654 4.470 0.336 -0.174 0.273 34 S C -1.117 173.676 174.600 0.322 0.000 1.274 34 S CA 0.770 59.130 58.200 0.266 0.000 1.023 34 S CB 1.808 65.114 63.200 0.177 0.000 0.962 34 S HN -0.910 7.512 8.310 0.185 0.000 0.523 35 F N -1.055 118.945 119.950 0.083 0.000 2.713 35 F HA 1.056 5.797 4.527 0.063 -0.177 0.311 35 F C -3.075 172.797 175.800 0.120 0.000 1.141 35 F CA -1.518 56.520 58.000 0.062 0.000 0.939 35 F CB 3.671 42.664 39.000 -0.012 0.000 1.325 35 F HN -0.450 7.922 8.300 0.119 0.000 0.453 36 L N -7.392 113.838 121.223 0.012 0.000 2.940 36 L HA 0.501 4.874 4.340 -0.095 -0.090 0.270 36 L C -2.724 174.244 176.870 0.165 0.000 1.030 36 L CA -0.035 54.801 54.840 -0.007 0.000 0.928 36 L CB 3.017 45.008 42.059 -0.113 0.000 1.506 36 L HN 0.229 8.602 8.230 0.239 0.000 0.405 37 V N -1.950 118.114 119.914 0.250 0.000 2.914 37 V HA 0.935 5.361 4.120 0.191 -0.191 0.314 37 V C -1.175 175.036 176.094 0.196 0.000 1.084 37 V CA -2.013 60.435 62.300 0.246 0.000 0.963 37 V CB 4.242 36.278 31.823 0.355 0.000 1.025 37 V HN 0.690 9.081 8.190 0.334 0.000 0.432 38 R N -0.085 120.535 120.500 0.200 0.000 2.716 38 R HA 0.513 5.079 4.340 0.183 -0.117 0.271 38 R C -2.503 173.917 176.300 0.201 0.000 1.028 38 R CA -1.967 54.235 56.100 0.170 0.000 0.883 38 R CB 3.882 34.222 30.300 0.066 0.000 1.250 38 R HN 0.374 8.778 8.270 0.223 0.000 0.465 39 A N 0.898 123.778 122.820 0.098 0.000 2.354 39 A HA 0.164 4.364 4.320 -0.201 0.000 0.281 39 A C -0.619 176.929 177.584 -0.060 0.000 1.174 39 A CA -0.689 51.312 52.037 -0.061 0.000 0.828 39 A CB 0.113 19.059 19.000 -0.090 0.000 1.099 39 A HN 0.040 8.122 8.150 0.089 0.121 0.516 40 S N 4.527 120.172 115.700 -0.092 0.000 2.544 40 S HA -0.208 4.253 4.470 -0.016 0.000 0.290 40 S C 1.682 176.253 174.600 -0.049 0.000 1.276 40 S CA -0.012 58.160 58.200 -0.047 0.000 1.075 40 S CB 1.082 64.259 63.200 -0.037 0.000 0.849 40 S HN -0.388 7.820 8.310 -0.169 0.000 0.494 41 E N 7.057 127.241 120.200 -0.028 0.000 2.038 41 E HA -0.356 3.978 4.350 -0.027 0.000 0.195 41 E C 1.554 178.140 176.600 -0.022 0.000 1.000 41 E CA 2.731 59.117 56.400 -0.024 0.000 0.803 41 E CB -0.046 29.644 29.700 -0.016 0.000 0.750 41 E HN 0.514 8.863 8.360 -0.019 0.000 0.448 42 S N -1.171 114.520 115.700 -0.016 0.000 2.377 42 S HA -0.261 4.203 4.470 -0.009 0.000 0.224 42 S C 0.343 174.934 174.600 -0.014 0.000 1.042 42 S CA 2.264 60.457 58.200 -0.011 0.000 1.086 42 S CB 0.393 63.590 63.200 -0.005 0.000 0.995 42 S HN 0.053 8.354 8.310 -0.014 0.000 0.428 43 I N -0.792 119.766 120.570 -0.019 0.000 2.447 43 I HA 0.188 4.347 4.170 -0.018 0.000 0.287 43 I C 0.451 176.532 176.117 -0.059 0.000 1.023 43 I CA -1.066 60.221 61.300 -0.023 0.000 1.083 43 I CB 2.154 40.152 38.000 -0.002 0.000 1.245 43 I HN -0.806 7.392 8.210 -0.020 0.000 0.434 44 S N 8.888 124.548 115.700 -0.066 0.000 2.368 44 S HA -0.214 4.158 4.470 -0.164 0.000 0.224 44 S C 0.997 175.495 174.600 -0.169 0.000 1.029 44 S CA 2.519 60.645 58.200 -0.123 0.000 0.988 44 S CB 0.281 63.434 63.200 -0.078 0.000 0.838 44 S HN 0.574 8.859 8.310 -0.041 0.000 0.462 45 R N -0.421 120.046 120.500 -0.056 0.000 2.211 45 R HA -0.222 4.152 4.340 0.058 0.000 0.240 45 R C -0.583 175.743 176.300 0.043 0.000 1.144 45 R CA 1.571 57.687 56.100 0.026 0.000 0.992 45 R CB -0.299 30.043 30.300 0.069 0.000 0.869 45 R HN -0.109 8.144 8.270 -0.028 0.000 0.462 46 A N -5.801 116.985 122.820 -0.056 0.000 2.281 46 A HA 0.580 5.125 4.320 0.153 -0.133 0.329 46 A C -1.226 176.222 177.584 -0.226 0.000 1.122 46 A CA -1.683 50.349 52.037 -0.008 0.000 0.850 46 A CB 2.710 21.737 19.000 0.044 0.000 1.207 46 A HN -0.838 7.086 8.150 -0.081 0.178 0.495 47 Y N -2.630 117.677 120.300 0.011 0.000 2.686 47 Y HA 0.354 4.968 4.550 -0.023 -0.078 0.330 47 Y C -1.411 174.498 175.900 0.015 0.000 1.082 47 Y CA -0.965 57.120 58.100 -0.026 0.000 1.158 47 Y CB 5.325 43.716 38.460 -0.114 0.000 1.333 47 Y HN -0.176 8.231 8.280 0.212 0.000 0.519 48 A N -1.006 121.952 122.820 0.230 0.000 2.446 48 A HA 0.618 5.224 4.320 0.139 -0.202 0.282 48 A C -2.681 174.993 177.584 0.150 0.000 1.102 48 A CA -1.260 50.865 52.037 0.147 0.000 0.737 48 A CB 2.476 21.528 19.000 0.087 0.000 1.212 48 A HN 0.736 9.075 8.150 0.315 0.000 0.434 49 L N 4.756 126.074 121.223 0.158 0.000 2.265 49 L HA 0.717 5.322 4.340 0.158 -0.170 0.289 49 L C -1.522 175.471 176.870 0.204 0.000 1.033 49 L CA -1.204 53.735 54.840 0.165 0.000 0.814 49 L CB 2.235 44.355 42.059 0.101 0.000 1.203 49 L HN 0.565 8.793 8.230 0.175 0.108 0.423 50 C N 8.246 127.645 119.300 0.165 0.000 2.319 50 C HA 0.180 4.894 4.460 0.151 -0.163 0.335 50 C C -1.759 173.356 174.990 0.209 0.000 1.274 50 C CA -0.000 59.108 59.018 0.151 0.000 1.806 50 C CB 1.967 29.747 27.740 0.066 0.000 2.329 50 C HN 0.710 9.028 8.230 0.147 0.000 0.524 51 V N 5.260 125.323 119.914 0.248 0.000 2.525 51 V HA 0.309 4.716 4.120 0.250 -0.138 0.299 51 V C -1.429 174.837 176.094 0.287 0.000 1.034 51 V CA -0.834 61.619 62.300 0.254 0.000 0.863 51 V CB 2.604 34.558 31.823 0.219 0.000 0.999 51 V HN 0.220 8.458 8.190 0.257 0.105 0.423 52 L N 8.919 130.285 121.223 0.239 0.000 2.350 52 L HA 0.438 5.139 4.340 0.275 -0.196 0.275 52 L C -1.850 175.207 176.870 0.311 0.000 1.099 52 L CA -0.835 54.153 54.840 0.246 0.000 0.808 52 L CB 1.629 43.783 42.059 0.159 0.000 1.149 52 L HN -0.152 8.207 8.230 0.214 0.000 0.442 53 Y N 5.546 125.948 120.300 0.171 0.000 2.357 53 Y HA 0.028 4.618 4.550 0.067 0.000 0.319 53 Y C -2.125 173.860 175.900 0.141 0.000 1.225 53 Y CA 0.081 58.249 58.100 0.113 0.000 1.095 53 Y CB 2.852 41.327 38.460 0.026 0.000 1.302 53 Y HN -0.186 8.306 8.280 0.355 0.000 0.429 54 R N 2.829 123.016 120.500 -0.523 0.000 3.502 54 R HA -0.450 3.684 4.340 -0.343 0.000 0.266 54 R C -1.082 175.159 176.300 -0.099 0.000 1.077 54 R CA 1.278 57.152 56.100 -0.377 0.000 0.718 54 R CB -1.941 28.074 30.300 -0.475 0.000 1.120 54 R HN 0.498 8.401 8.270 -0.612 0.000 0.457 55 N N -4.935 113.745 118.700 -0.034 0.000 2.771 55 N HA -0.302 4.446 4.740 0.013 0.000 0.249 55 N C -1.824 173.705 175.510 0.032 0.000 1.069 55 N CA 1.057 54.109 53.050 0.004 0.000 0.688 55 N CB -0.839 37.638 38.487 -0.017 0.000 0.928 55 N HN 0.351 8.691 8.380 -0.039 0.017 0.551 56 C N -2.002 117.358 119.300 0.100 0.000 2.716 56 C HA 0.171 4.603 4.460 -0.046 0.000 0.366 56 C C -1.758 173.282 174.990 0.084 0.000 1.073 56 C CA -0.127 58.922 59.018 0.052 0.000 1.260 56 C CB 3.635 31.441 27.740 0.111 0.000 1.755 56 C HN -0.354 7.966 8.230 0.149 0.000 0.475 57 V N 5.650 125.514 119.914 -0.082 0.000 2.385 57 V HA 0.038 4.368 4.120 0.134 -0.130 0.269 57 V C -0.900 175.087 176.094 -0.179 0.000 1.043 57 V CA 0.352 62.639 62.300 -0.021 0.000 0.906 57 V CB 0.315 32.116 31.823 -0.036 0.000 0.995 57 V HN 0.662 8.771 8.190 -0.135 0.000 0.467 58 Y N 9.589 129.879 120.300 -0.016 0.000 2.491 58 Y HA 0.195 4.642 4.550 -0.171 0.000 0.334 58 Y C -0.545 175.221 175.900 -0.223 0.000 0.969 58 Y CA -1.802 56.217 58.100 -0.136 0.000 1.241 58 Y CB 0.061 38.469 38.460 -0.088 0.000 1.105 58 Y HN 0.665 9.067 8.280 0.388 0.111 0.503 59 T N 6.348 120.795 114.554 -0.178 0.000 2.910 59 T HA 0.095 4.601 4.350 -0.005 -0.159 0.293 59 T C -0.693 173.806 174.700 -0.335 0.000 1.015 59 T CA 0.180 62.197 62.100 -0.139 0.000 1.094 59 T CB 0.678 69.493 68.868 -0.089 0.000 0.968 59 T HN 0.303 8.421 8.240 -0.203 0.000 0.521 60 Y N 3.947 124.262 120.300 0.025 0.000 2.329 60 Y HA 0.119 4.675 4.550 0.011 0.000 0.328 60 Y C -1.297 174.612 175.900 0.015 0.000 0.992 60 Y CA -1.304 56.798 58.100 0.004 0.000 1.151 60 Y CB 3.530 41.961 38.460 -0.048 0.000 1.150 60 Y HN 0.283 8.558 8.280 0.142 0.090 0.450 61 R N 4.112 124.702 120.500 0.150 0.000 2.389 61 R HA 0.328 4.900 4.340 0.112 -0.165 0.295 61 R C -1.170 175.212 176.300 0.137 0.000 1.075 61 R CA -0.164 56.007 56.100 0.118 0.000 1.005 61 R CB 0.714 31.061 30.300 0.077 0.000 0.987 61 R HN 0.478 8.823 8.270 0.124 0.000 0.452 62 I N 4.654 125.316 120.570 0.154 0.000 2.428 62 I HA 0.167 4.430 4.170 0.155 0.000 0.279 62 I C -1.238 175.010 176.117 0.219 0.000 1.040 62 I CA -0.924 60.488 61.300 0.187 0.000 1.171 62 I CB 0.650 38.783 38.000 0.221 0.000 1.312 62 I HN 0.337 8.639 8.210 0.155 0.000 0.470 63 L N 7.503 128.831 121.223 0.175 0.000 2.350 63 L HA 0.424 4.862 4.340 0.164 0.000 0.275 63 L C -1.623 175.370 176.870 0.204 0.000 1.099 63 L CA -3.002 51.937 54.840 0.166 0.000 0.808 63 L CB -0.128 41.998 42.059 0.111 0.000 1.149 63 L HN 0.332 8.648 8.230 0.143 0.000 0.442 64 P HA 0.152 4.843 4.420 0.177 -0.164 0.272 64 P C -1.388 175.976 177.300 0.106 0.000 1.230 64 P CA -0.988 62.207 63.100 0.159 0.000 0.788 64 P CB 0.803 32.583 31.700 0.133 0.000 0.949 65 N N 0.273 119.019 118.700 0.077 0.000 2.471 65 N HA 0.130 4.935 4.740 0.108 0.000 0.288 65 N C 0.339 175.877 175.510 0.046 0.000 1.220 65 N CA -1.730 51.377 53.050 0.096 0.000 0.893 65 N CB 3.457 42.051 38.487 0.178 0.000 1.256 65 N HN -0.216 8.277 8.380 0.032 -0.094 0.534 66 E N 0.496 120.720 120.200 0.040 0.000 2.169 66 E HA -0.322 4.037 4.350 0.014 0.000 0.202 66 E C -0.279 176.317 176.600 -0.007 0.000 1.016 66 E CA 2.751 59.158 56.400 0.011 0.000 0.817 66 E CB 0.014 29.712 29.700 -0.003 0.000 0.736 66 E HN 0.379 8.774 8.360 0.058 0.000 0.462 67 D N -2.295 118.096 120.400 -0.014 0.000 2.706 67 D HA 0.144 4.765 4.640 -0.032 0.000 0.236 67 D C -1.645 174.622 176.300 -0.054 0.000 1.231 67 D CA -0.248 53.732 54.000 -0.033 0.000 0.828 67 D CB -0.389 40.383 40.800 -0.045 0.000 1.015 67 D HN -0.535 7.816 8.370 -0.000 0.020 0.484 68 D N -4.371 115.997 120.400 -0.054 0.000 2.704 68 D HA -0.457 4.166 4.640 -0.083 -0.033 0.232 68 D C -1.787 174.353 176.300 -0.266 0.000 1.183 68 D CA 1.158 55.088 54.000 -0.116 0.000 0.647 68 D CB -2.540 38.206 40.800 -0.091 0.000 1.013 68 D HN 0.174 8.370 8.370 -0.026 0.159 0.415 69 K N -2.818 117.467 120.400 -0.193 0.000 2.259 69 K HA 0.273 4.342 4.320 -0.418 0.000 0.252 69 K C -0.634 175.877 176.600 -0.149 0.000 0.936 69 K CA -1.671 54.482 56.287 -0.223 0.000 0.810 69 K CB 2.896 35.403 32.500 0.011 0.000 1.143 69 K HN -0.919 7.358 8.250 -0.073 -0.070 0.427 70 F N 2.528 122.592 119.950 0.190 0.000 2.413 70 F HA 0.052 4.685 4.527 0.176 0.000 0.359 70 F C -0.241 175.664 175.800 0.174 0.000 1.122 70 F CA -1.380 56.731 58.000 0.184 0.000 1.160 70 F CB -0.244 38.861 39.000 0.175 0.000 1.146 70 F HN 0.127 8.252 8.300 -0.292 0.000 0.514 71 T N 2.015 116.715 114.554 0.243 0.000 2.890 71 T HA 0.248 4.702 4.350 0.173 0.000 0.295 71 T C -0.936 173.797 174.700 0.055 0.000 0.993 71 T CA -1.834 60.304 62.100 0.064 0.000 0.979 71 T CB 2.164 70.842 68.868 -0.317 0.000 0.967 71 T HN -0.211 8.180 8.240 0.251 0.000 0.441 72 V N 6.788 126.740 119.914 0.063 0.000 2.509 72 V HA -0.337 3.808 4.120 0.042 0.000 0.297 72 V C 0.801 176.904 176.094 0.016 0.000 1.014 72 V CA 1.743 64.048 62.300 0.008 0.000 1.127 72 V CB 0.106 31.832 31.823 -0.161 0.000 0.925 72 V HN 0.483 8.751 8.190 0.129 0.000 0.480 73 Q N 9.335 129.170 119.800 0.058 0.000 2.414 73 Q HA 0.001 4.361 4.340 0.033 0.000 0.286 73 Q C -1.337 174.716 176.000 0.088 0.000 0.941 73 Q CA -1.413 54.426 55.803 0.061 0.000 0.951 73 Q CB -1.664 27.117 28.738 0.071 0.000 1.188 73 Q HN -0.126 8.194 8.270 0.084 0.000 0.418 74 A N -0.069 122.805 122.820 0.090 0.000 1.843 74 A HA -0.064 4.376 4.320 0.199 0.000 0.213 74 A C 0.788 178.429 177.584 0.096 0.000 1.239 74 A CA 1.010 53.130 52.037 0.138 0.000 0.606 74 A CB 0.119 19.181 19.000 0.103 0.000 0.903 74 A HN -0.631 7.434 8.150 0.046 0.114 0.455 75 S N -1.505 114.237 115.700 0.069 0.000 2.612 75 S HA -0.060 4.449 4.470 0.064 0.000 0.253 75 S C 0.111 174.744 174.600 0.055 0.000 1.346 75 S CA -0.098 58.139 58.200 0.062 0.000 0.976 75 S CB 0.851 64.088 63.200 0.061 0.000 0.949 75 S HN -0.026 8.319 8.310 0.058 0.000 0.584 76 E N 0.189 120.419 120.200 0.051 0.000 2.004 76 E HA -0.155 4.224 4.350 0.048 0.000 0.192 76 E C 0.629 177.261 176.600 0.053 0.000 0.987 76 E CA 1.443 57.872 56.400 0.049 0.000 0.822 76 E CB 0.219 29.945 29.700 0.043 0.000 0.779 76 E HN 0.266 8.656 8.360 0.050 0.000 0.458 77 G N -2.466 106.368 108.800 0.057 0.000 4.887 77 G HA2 0.142 4.152 3.960 0.083 0.000 0.220 77 G HA3 0.142 4.149 3.960 0.078 0.000 0.220 77 G C -0.824 174.124 174.900 0.081 0.000 0.775 77 G CA -0.358 44.788 45.100 0.076 0.000 1.041 77 G HN -0.296 8.025 8.290 0.053 0.000 0.627 78 V N -3.018 116.936 119.914 0.066 0.000 2.996 78 V HA 0.258 4.416 4.120 0.064 0.000 0.235 78 V C 0.060 176.191 176.094 0.063 0.000 1.205 78 V CA 0.406 62.742 62.300 0.060 0.000 1.225 78 V CB 0.864 32.713 31.823 0.043 0.000 0.995 78 V HN -0.554 7.671 8.190 0.059 0.000 0.484 79 S N 2.378 118.113 115.700 0.058 0.000 2.738 79 S HA 0.154 4.660 4.470 0.060 0.000 0.227 79 S C -1.506 173.137 174.600 0.072 0.000 1.311 79 S CA -0.064 58.173 58.200 0.062 0.000 1.249 79 S CB -1.208 62.025 63.200 0.055 0.000 1.030 79 S HN -0.146 8.197 8.310 0.055 0.000 0.512 80 M N 1.014 120.646 119.600 0.054 0.000 2.327 80 M HA 0.144 4.651 4.480 0.044 0.000 0.298 80 M C -1.852 174.381 176.300 -0.111 0.000 1.065 80 M CA -0.011 55.277 55.300 -0.020 0.000 0.916 80 M CB 2.722 35.266 32.600 -0.092 0.000 1.630 80 M HN -0.776 7.485 8.290 0.074 0.074 0.442 81 R N 5.245 125.602 120.500 -0.237 0.000 2.606 81 R HA 0.174 4.440 4.340 -0.124 0.000 0.249 81 R C -1.015 174.810 176.300 -0.792 0.000 1.127 81 R CA -1.019 54.816 56.100 -0.442 0.000 1.133 81 R CB 1.818 31.600 30.300 -0.863 0.000 1.243 81 R HN 0.386 8.593 8.270 -0.106 0.000 0.558 82 F N -1.433 117.966 119.950 -0.918 0.000 2.562 82 F HA 0.173 4.502 4.527 -0.330 0.000 0.319 82 F C -1.124 174.175 175.800 -0.835 0.000 1.154 82 F CA -0.657 56.971 58.000 -0.620 0.000 0.931 82 F CB 1.735 40.548 39.000 -0.311 0.000 1.198 82 F HN -0.020 7.844 8.300 -0.727 0.000 0.444 83 F N 2.265 122.245 119.950 0.050 0.000 2.551 83 F HA 0.452 4.987 4.527 0.012 0.000 0.316 83 F C 0.295 176.114 175.800 0.031 0.000 1.089 83 F CA -1.426 56.592 58.000 0.029 0.000 0.915 83 F CB 2.378 41.389 39.000 0.018 0.000 1.186 83 F HN -0.231 8.195 8.300 0.211 0.000 0.456 84 T N 1.751 116.409 114.554 0.174 0.000 3.014 84 T HA -0.160 4.140 4.350 -0.084 0.000 0.263 84 T C -0.360 174.407 174.700 0.113 0.000 1.078 84 T CA 1.721 63.846 62.100 0.041 0.000 1.135 84 T CB 0.626 69.508 68.868 0.024 0.000 0.895 84 T HN 0.202 8.550 8.240 0.180 0.000 0.480 85 K N 0.807 121.356 120.400 0.248 0.000 2.156 85 K HA 0.195 4.728 4.320 0.355 0.000 0.250 85 K C -0.247 176.577 176.600 0.374 0.000 0.955 85 K CA -1.838 54.634 56.287 0.308 0.000 0.855 85 K CB 1.428 34.052 32.500 0.208 0.000 1.101 85 K HN -0.620 7.784 8.250 0.256 0.000 0.434 86 L N 3.396 124.817 121.223 0.331 0.000 2.007 86 L HA -0.216 4.185 4.340 0.102 0.000 0.205 86 L C 0.763 177.711 176.870 0.130 0.000 1.073 86 L CA 3.059 57.969 54.840 0.117 0.000 0.744 86 L CB -1.010 40.962 42.059 -0.145 0.000 0.898 86 L HN 0.555 8.982 8.230 0.328 0.000 0.435 87 D N -2.531 118.050 120.400 0.302 0.000 2.133 87 D HA -0.292 4.608 4.640 0.434 0.000 0.195 87 D C 2.592 178.932 176.300 0.067 0.000 0.997 87 D CA 3.463 57.670 54.000 0.346 0.000 0.840 87 D CB -1.403 39.650 40.800 0.421 0.000 0.947 87 D HN 0.242 8.792 8.370 0.299 0.000 0.452 88 Q N -2.317 117.522 119.800 0.066 0.000 2.226 88 Q HA -0.208 4.147 4.340 0.026 0.000 0.204 88 Q C 2.742 178.568 176.000 -0.290 0.000 0.975 88 Q CA 2.782 58.585 55.803 0.000 0.000 0.866 88 Q CB -0.511 28.298 28.738 0.119 0.000 0.915 88 Q HN 0.517 8.859 8.270 0.131 0.006 0.440 89 L N -0.693 120.277 121.223 -0.421 0.000 2.127 89 L HA -0.134 2.884 4.340 -2.203 0.000 0.203 89 L C 1.587 178.180 176.870 -0.461 0.000 1.080 89 L CA 2.594 56.888 54.840 -0.910 0.000 0.768 89 L CB 0.196 41.982 42.059 -0.455 0.000 0.924 89 L HN -0.299 7.655 8.230 -0.172 0.173 0.444 90 I N -0.975 119.371 120.570 -0.373 0.000 2.090 90 I HA -0.549 3.395 4.170 -0.378 0.000 0.236 90 I C 2.631 178.535 176.117 -0.354 0.000 1.064 90 I CA 2.872 63.901 61.300 -0.452 0.000 1.324 90 I CB -1.448 36.016 38.000 -0.894 0.000 1.044 90 I HN -0.127 7.800 8.210 -0.345 0.076 0.399 91 E N -0.467 119.560 120.200 -0.289 0.000 2.086 91 E HA -0.477 3.738 4.350 -0.226 0.000 0.205 91 E C 2.458 178.960 176.600 -0.164 0.000 1.027 91 E CA 2.898 59.185 56.400 -0.188 0.000 0.830 91 E CB -0.433 29.222 29.700 -0.075 0.000 0.751 91 E HN -0.386 7.809 8.360 -0.274 0.000 0.456 92 F N -0.220 119.555 119.950 -0.292 0.000 2.147 92 F HA -0.373 4.035 4.527 -0.199 0.000 0.301 92 F C 1.167 176.757 175.800 -0.350 0.000 1.084 92 F CA 2.780 60.602 58.000 -0.297 0.000 1.268 92 F CB 0.377 39.153 39.000 -0.372 0.000 1.009 92 F HN -0.851 7.408 8.300 -0.068 0.000 0.486 93 Y N -3.518 116.626 120.300 -0.260 0.000 2.547 93 Y HA -0.079 4.234 4.550 -0.395 0.000 0.325 93 Y C 0.387 176.047 175.900 -0.401 0.000 1.165 93 Y CA 0.466 58.362 58.100 -0.340 0.000 1.300 93 Y CB -1.775 36.516 38.460 -0.282 0.000 1.126 93 Y HN -0.281 7.857 8.280 -0.036 0.121 0.513 94 K N -1.535 118.688 120.400 -0.294 0.000 2.314 94 K HA -0.039 4.087 4.320 -0.323 0.000 0.198 94 K C 0.463 176.935 176.600 -0.213 0.000 1.045 94 K CA 0.597 56.721 56.287 -0.273 0.000 0.988 94 K CB 0.240 32.594 32.500 -0.242 0.000 0.783 94 K HN -0.085 7.768 8.250 -0.342 0.192 0.484 95 K N -0.987 119.246 120.400 -0.278 0.000 2.102 95 K HA -0.099 4.064 4.320 -0.261 0.000 0.244 95 K C -0.828 175.647 176.600 -0.209 0.000 1.021 95 K CA -0.281 55.845 56.287 -0.268 0.000 0.913 95 K CB 1.529 33.838 32.500 -0.318 0.000 1.062 95 K HN -0.711 7.289 8.250 -0.368 0.029 0.485 96 E N 0.298 120.364 120.200 -0.224 0.000 2.254 96 E HA 0.005 4.300 4.350 -0.091 0.000 0.261 96 E C -0.083 176.431 176.600 -0.144 0.000 1.051 96 E CA -0.757 55.549 56.400 -0.158 0.000 0.902 96 E CB 0.908 30.489 29.700 -0.199 0.000 1.168 96 E HN -0.081 8.116 8.360 -0.271 0.000 0.423 97 N N -1.761 116.874 118.700 -0.109 0.000 2.780 97 N HA -0.381 4.311 4.740 -0.079 0.000 0.247 97 N C -1.559 173.901 175.510 -0.084 0.000 1.076 97 N CA 1.217 54.212 53.050 -0.091 0.000 0.688 97 N CB -0.584 37.850 38.487 -0.090 0.000 0.957 97 N HN 0.451 8.771 8.380 -0.100 0.000 0.551 98 M N -1.836 117.723 119.600 -0.068 0.000 3.135 98 M HA 0.087 4.537 4.480 -0.050 0.000 0.218 98 M C -0.331 175.994 176.300 0.041 0.000 1.569 98 M CA 0.945 56.230 55.300 -0.026 0.000 1.390 98 M CB 0.821 33.404 32.600 -0.028 0.000 1.050 98 M HN 0.028 8.276 8.290 -0.071 0.000 0.580 99 G N -4.882 103.943 108.800 0.042 0.000 2.593 99 G HA2 0.045 4.007 3.960 0.003 0.000 0.189 99 G HA3 0.045 4.020 3.960 0.024 0.000 0.189 99 G C -0.550 174.276 174.900 -0.122 0.000 1.560 99 G CA -0.338 44.757 45.100 -0.009 0.000 0.648 99 G HN 0.054 8.362 8.290 0.029 0.000 1.097 100 L N -0.959 120.117 121.223 -0.244 0.000 2.468 100 L HA -0.004 4.143 4.340 -0.322 0.000 0.253 100 L C 1.031 177.778 176.870 -0.205 0.000 1.237 100 L CA -0.377 54.282 54.840 -0.301 0.000 0.823 100 L CB 0.360 42.184 42.059 -0.392 0.000 1.124 100 L HN -0.488 7.629 8.230 -0.188 0.000 0.504 101 V N -1.512 118.249 119.914 -0.256 0.000 2.307 101 V HA -0.165 3.660 4.120 -0.491 0.000 0.245 101 V C 0.071 175.802 176.094 -0.604 0.000 1.045 101 V CA 2.308 64.281 62.300 -0.544 0.000 1.024 101 V CB 0.497 31.733 31.823 -0.978 0.000 0.651 101 V HN 0.152 8.273 8.190 -0.115 0.000 0.449 102 T N -2.272 112.032 114.554 -0.416 0.000 2.906 102 T HA 0.148 4.290 4.350 -0.345 0.000 0.295 102 T C -1.621 172.955 174.700 -0.208 0.000 1.061 102 T CA -1.532 60.373 62.100 -0.325 0.000 1.000 102 T CB 1.477 70.222 68.868 -0.205 0.000 1.103 102 T HN -0.679 7.383 8.240 -0.296 0.000 0.486 103 H N 2.809 121.771 119.070 -0.180 0.000 2.646 103 H HA -0.036 4.382 4.556 -0.231 0.000 0.325 103 H C -0.631 174.560 175.328 -0.227 0.000 1.075 103 H CA -1.043 54.881 56.048 -0.207 0.000 1.421 103 H CB -0.146 29.502 29.762 -0.190 0.000 1.461 103 H HN 0.090 8.333 8.280 -0.061 0.000 0.525 104 L N 3.936 124.942 121.223 -0.361 0.000 2.745 104 L HA -0.402 3.691 4.340 -0.411 0.000 0.273 104 L C -0.532 176.129 176.870 -0.348 0.000 1.156 104 L CA 1.456 55.969 54.840 -0.544 0.000 0.982 104 L CB -1.429 39.900 42.059 -1.217 0.000 1.295 104 L HN 0.222 8.250 8.230 -0.337 0.000 0.483 105 Q N 2.368 121.977 119.800 -0.319 0.000 2.141 105 Q HA -0.087 3.973 4.340 -0.466 0.000 0.194 105 Q C 0.152 175.763 176.000 -0.648 0.000 0.975 105 Q CA 1.696 57.140 55.803 -0.599 0.000 0.834 105 Q CB 2.313 30.559 28.738 -0.821 0.000 0.916 105 Q HN 0.248 8.297 8.270 -0.194 0.105 0.484 106 Y N -4.156 116.275 120.300 0.218 0.000 2.386 106 Y HA 0.260 4.948 4.550 0.230 0.000 0.334 106 Y C -2.650 173.403 175.900 0.255 0.000 1.002 106 Y CA -3.638 54.598 58.100 0.226 0.000 1.068 106 Y CB 1.044 39.577 38.460 0.122 0.000 1.203 106 Y HN -0.629 7.740 8.280 0.148 0.000 0.443 107 P HA -0.031 3.794 4.420 -0.992 0.000 0.266 107 P C -0.782 176.488 177.300 -0.051 0.000 1.419 107 P CA -0.305 62.729 63.100 -0.110 0.000 1.112 107 P CB -0.929 30.904 31.700 0.220 0.000 1.438 108 V N 1.008 120.870 119.914 -0.086 0.000 2.678 108 V HA -0.156 3.993 4.120 0.049 0.000 0.304 108 V C -1.352 174.761 176.094 0.032 0.000 1.086 108 V CA -0.564 61.751 62.300 0.024 0.000 1.246 108 V CB -0.374 31.481 31.823 0.054 0.000 0.861 108 V HN -0.464 7.610 8.190 -0.193 0.000 0.491 109 P HA 0.049 4.397 4.420 -0.120 0.000 0.272 109 P C -0.674 176.562 177.300 -0.108 0.000 1.240 109 P CA -0.622 62.437 63.100 -0.070 0.000 0.791 109 P CB 0.631 32.306 31.700 -0.041 0.000 0.978 110 L N -0.963 120.106 121.223 -0.256 0.000 2.444 110 L HA 0.009 4.093 4.340 -0.426 0.000 0.251 110 L C 0.757 177.599 176.870 -0.048 0.000 1.247 110 L CA 0.095 54.773 54.840 -0.270 0.000 0.825 110 L CB 0.029 41.912 42.059 -0.293 0.000 1.129 110 L HN 0.070 8.147 8.230 -0.256 0.000 0.527 111 E N 0.151 120.355 120.200 0.006 0.000 2.490 111 E HA 0.092 4.452 4.350 0.016 0.000 0.232 111 E C -1.246 175.352 176.600 -0.003 0.000 1.091 111 E CA -0.854 55.559 56.400 0.020 0.000 1.050 111 E CB -1.629 28.101 29.700 0.049 0.000 1.342 111 E HN 0.206 8.575 8.360 0.016 0.000 0.454 112 E N 1.210 121.398 120.200 -0.020 0.000 2.214 112 E HA 0.167 4.507 4.350 -0.018 0.000 0.274 112 E C -0.457 176.133 176.600 -0.016 0.000 0.977 112 E CA -1.226 55.161 56.400 -0.022 0.000 0.827 112 E CB 1.065 30.744 29.700 -0.035 0.000 1.130 112 E HN -0.520 7.824 8.360 -0.027 0.000 0.394 113 E N 2.183 122.375 120.200 -0.013 0.000 2.383 113 E HA -0.167 4.178 4.350 -0.009 0.000 0.257 113 E C -0.385 176.208 176.600 -0.012 0.000 1.079 113 E CA 0.664 57.058 56.400 -0.011 0.000 0.934 113 E CB -0.024 29.670 29.700 -0.009 0.000 0.978 113 E HN 0.126 8.478 8.360 -0.013 0.000 0.462 114 D N 3.124 123.517 120.400 -0.012 0.000 2.349 114 D HA 0.113 4.744 4.640 -0.013 0.000 0.232 114 D C -0.357 175.937 176.300 -0.010 0.000 1.071 114 D CA -0.708 53.285 54.000 -0.012 0.000 0.832 114 D CB 0.867 41.659 40.800 -0.013 0.000 1.086 114 D HN 0.122 8.486 8.370 -0.010 0.000 0.504 115 T N -0.462 114.086 114.554 -0.010 0.000 2.991 115 T HA 0.223 4.568 4.350 -0.008 0.000 0.347 115 T C 0.113 174.809 174.700 -0.008 0.000 1.122 115 T CA -0.770 61.325 62.100 -0.008 0.000 1.062 115 T CB 0.739 69.603 68.868 -0.007 0.000 1.043 115 T HN 0.044 8.278 8.240 -0.010 0.000 0.491 116 G N 5.257 114.052 108.800 -0.008 0.000 2.347 116 G HA2 0.176 4.131 3.960 -0.007 0.000 0.314 116 G HA3 0.176 4.131 3.960 -0.008 0.000 0.314 116 G C -0.634 174.262 174.900 -0.006 0.000 1.126 116 G CA -0.439 44.657 45.100 -0.007 0.000 0.929 116 G HN 0.236 8.521 8.290 -0.008 0.000 0.441 117 D N 1.524 121.920 120.400 -0.006 0.000 2.087 117 D HA -0.225 4.412 4.640 -0.005 0.000 0.203 117 D C 0.058 176.355 176.300 -0.005 0.000 0.976 117 D CA 1.023 55.020 54.000 -0.005 0.000 0.865 117 D CB -0.176 40.621 40.800 -0.005 0.000 1.005 117 D HN 0.411 8.778 8.370 -0.006 0.000 0.449 118 D N 1.171 121.568 120.400 -0.004 0.000 2.283 118 D HA 0.347 4.985 4.640 -0.004 0.000 0.248 118 D C -1.164 175.134 176.300 -0.005 0.000 1.072 118 D CA -1.187 52.811 54.000 -0.004 0.000 0.929 118 D CB 0.991 41.788 40.800 -0.004 0.000 1.182 118 D HN -0.078 8.289 8.370 -0.005 0.000 0.433 119 P HA 0.000 4.417 4.420 -0.005 0.000 0.216 119 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 119 P CB 0.000 31.697 31.700 -0.004 0.000 0.726