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 2cqd_1_A DATA FIRST_RESID -6 DATA SEQUENCE GSSGSSGMHG SQKDTTFTKI FVGGLPYHTT DASLRKYFEG FGDIEEAVVI DATA SEQUENCE TDRQTGKSRG YGFVTMADRA AAERACKDPN PIIDGRKANV NLAYLGAKPR DATA SEQUENCE SLQTGFAIGV SGPSSG 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -6 G C 0.000 174.899 174.900 -0.001 0.000 0.946 -6 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 -5 S N 4.048 119.746 115.700 -0.003 0.000 2.439 -5 S HA 0.268 4.736 4.470 -0.002 0.000 0.282 -5 S C -0.228 174.369 174.600 -0.005 0.000 1.170 -5 S CA -0.138 58.059 58.200 -0.003 0.000 1.054 -5 S CB 0.866 64.064 63.200 -0.004 0.000 0.956 -5 S HN -0.035 8.273 8.310 -0.003 0.000 0.490 -4 S N 4.219 119.916 115.700 -0.004 0.000 2.568 -4 S HA 0.177 4.643 4.470 -0.007 0.000 0.302 -4 S C -0.411 174.186 174.600 -0.005 0.000 1.082 -4 S CA -0.028 58.169 58.200 -0.005 0.000 1.009 -4 S CB 1.633 64.831 63.200 -0.004 0.000 1.069 -4 S HN 0.295 8.603 8.310 -0.003 0.000 0.500 -3 G N 2.058 110.855 108.800 -0.006 0.000 4.775 -3 G HA2 0.138 4.096 3.960 -0.004 0.000 0.222 -3 G HA3 0.138 4.095 3.960 -0.006 0.000 0.222 -3 G C -1.109 173.787 174.900 -0.007 0.000 0.974 -3 G CA 0.399 45.495 45.100 -0.006 0.000 0.614 -3 G HN 0.149 8.434 8.290 -0.008 0.000 0.427 -2 S N 0.123 115.819 115.700 -0.006 0.000 2.564 -2 S HA 0.305 4.771 4.470 -0.006 0.000 0.274 -2 S C 0.704 175.303 174.600 -0.002 0.000 1.124 -2 S CA -0.730 57.467 58.200 -0.006 0.000 0.869 -2 S CB 2.065 65.259 63.200 -0.009 0.000 1.105 -2 S HN -0.448 7.859 8.310 -0.004 0.000 0.472 -1 S N 2.144 117.844 115.700 0.000 0.000 2.351 -1 S HA -0.065 4.408 4.470 0.004 0.000 0.220 -1 S C 1.202 175.807 174.600 0.008 0.000 1.035 -1 S CA 1.354 59.557 58.200 0.005 0.000 1.031 -1 S CB 0.338 63.542 63.200 0.006 0.000 0.928 -1 S HN 0.458 8.767 8.310 -0.002 0.000 0.433 0 G N 0.184 108.989 108.800 0.008 0.000 1.812 0 G HA2 -0.118 3.846 3.960 0.005 0.000 0.053 0 G HA3 -0.118 3.851 3.960 0.014 0.000 0.053 0 G C -1.516 173.394 174.900 0.016 0.000 0.844 0 G CA -0.402 44.705 45.100 0.011 0.000 1.151 0 G HN -0.229 8.064 8.290 0.006 0.000 0.362 1 M N -0.844 118.773 119.600 0.029 0.000 2.660 1 M HA 0.185 4.695 4.480 0.050 0.000 0.281 1 M C -0.704 175.641 176.300 0.074 0.000 1.131 1 M CA -0.386 54.940 55.300 0.043 0.000 0.858 1 M CB 1.454 34.067 32.600 0.021 0.000 1.732 1 M HN -0.294 8.014 8.290 0.030 0.000 0.516 2 H N 1.728 120.797 119.070 -0.001 0.000 2.306 2 H HA 0.332 4.888 4.556 0.000 0.000 0.307 2 H C -0.468 174.861 175.328 0.003 0.000 1.061 2 H CA 2.154 58.202 56.048 0.000 0.000 1.359 2 H CB 0.946 30.707 29.762 -0.002 0.000 1.407 2 H HN 0.607 8.986 8.280 0.164 0.000 0.517 3 G N 1.450 110.075 108.800 -0.292 0.000 2.244 3 G HA2 -0.184 3.684 3.960 -0.153 0.000 0.236 3 G HA3 -0.184 3.528 3.960 -0.412 0.000 0.236 3 G C -1.754 172.995 174.900 -0.252 0.000 1.632 3 G CA -0.521 44.390 45.100 -0.316 0.000 1.231 3 G HN -0.146 8.115 8.290 -0.048 0.000 0.635 4 S N 1.021 116.676 115.700 -0.075 0.000 2.513 4 S HA 0.268 4.726 4.470 -0.019 0.000 0.299 4 S C -0.357 174.232 174.600 -0.019 0.000 1.087 4 S CA -0.570 57.620 58.200 -0.015 0.000 1.012 4 S CB 1.259 64.484 63.200 0.041 0.000 1.044 4 S HN -0.268 8.014 8.310 -0.048 0.000 0.485 5 Q N 4.388 124.180 119.800 -0.013 0.000 2.368 5 Q HA 0.141 4.471 4.340 -0.017 0.000 0.256 5 Q C -0.582 175.409 176.000 -0.014 0.000 0.980 5 Q CA -0.572 55.223 55.803 -0.013 0.000 0.887 5 Q CB 0.487 29.221 28.738 -0.006 0.000 1.221 5 Q HN 0.184 8.451 8.270 -0.006 0.000 0.458 6 K N 5.934 126.316 120.400 -0.030 0.000 2.264 6 K HA 0.121 4.427 4.320 -0.023 0.000 0.277 6 K C -0.867 175.713 176.600 -0.034 0.000 1.067 6 K CA -0.443 55.823 56.287 -0.035 0.000 0.900 6 K CB 0.495 32.965 32.500 -0.050 0.000 1.124 6 K HN 0.190 8.415 8.250 -0.041 0.000 0.469 7 D N 0.933 121.322 120.400 -0.018 0.000 2.191 7 D HA -0.350 4.291 4.640 0.001 0.000 0.190 7 D C 0.081 176.376 176.300 -0.008 0.000 1.007 7 D CA 2.340 56.336 54.000 -0.007 0.000 0.865 7 D CB 0.073 40.870 40.800 -0.005 0.000 0.929 7 D HN 0.272 8.632 8.370 -0.016 0.000 0.447 8 T N -5.503 109.037 114.554 -0.023 0.000 3.042 8 T HA 0.212 4.563 4.350 0.002 0.000 0.356 8 T C -0.632 174.024 174.700 -0.073 0.000 1.233 8 T CA -1.196 60.891 62.100 -0.021 0.000 1.038 8 T CB 0.796 69.661 68.868 -0.005 0.000 1.089 8 T HN -0.593 7.623 8.240 -0.029 0.007 0.531 9 T N 4.063 118.520 114.554 -0.162 0.000 2.988 9 T HA 0.053 4.236 4.350 -0.279 0.000 0.240 9 T C -0.369 173.984 174.700 -0.578 0.000 1.014 9 T CA 2.528 64.367 62.100 -0.436 0.000 1.155 9 T CB 1.167 69.574 68.868 -0.768 0.000 0.872 9 T HN 0.137 8.316 8.240 -0.102 0.000 0.440 10 F N -4.429 115.468 119.950 -0.088 0.000 2.553 10 F HA 0.206 4.607 4.527 -0.210 0.000 0.282 10 F C 1.491 177.277 175.800 -0.023 0.000 1.089 10 F CA 1.570 59.488 58.000 -0.138 0.000 1.411 10 F CB 0.173 39.058 39.000 -0.192 0.000 1.125 10 F HN -0.085 8.135 8.300 -0.134 0.000 0.610 11 T N -3.140 111.521 114.554 0.179 0.000 2.565 11 T HA -0.378 4.055 4.350 0.139 0.000 0.265 11 T C 0.843 175.631 174.700 0.146 0.000 1.082 11 T CA 2.665 64.848 62.100 0.138 0.000 1.173 11 T CB -0.458 68.471 68.868 0.101 0.000 0.864 11 T HN 0.134 8.483 8.240 0.183 0.000 0.425 12 K N 2.203 122.684 120.400 0.136 0.000 2.412 12 K HA 0.084 4.641 4.320 0.181 -0.129 0.281 12 K C -1.554 175.201 176.600 0.259 0.000 1.027 12 K CA 0.247 56.648 56.287 0.190 0.000 0.989 12 K CB -0.135 32.468 32.500 0.172 0.000 0.935 12 K HN -0.477 7.832 8.250 0.099 0.000 0.475 13 I N 2.012 122.752 120.570 0.284 0.000 2.465 13 I HA 0.133 4.493 4.170 0.316 0.000 0.291 13 I C -1.750 174.520 176.117 0.256 0.000 1.014 13 I CA -1.500 59.977 61.300 0.295 0.000 1.093 13 I CB 3.628 41.810 38.000 0.304 0.000 1.267 13 I HN 0.135 8.378 8.210 0.249 0.117 0.431 14 F N 9.134 129.139 119.950 0.093 0.000 2.411 14 F HA 0.548 4.910 4.527 -0.529 -0.152 0.350 14 F C -2.234 173.511 175.800 -0.092 0.000 1.114 14 F CA -1.811 56.084 58.000 -0.175 0.000 1.135 14 F CB 2.205 41.142 39.000 -0.104 0.000 1.120 14 F HN 0.542 9.009 8.300 0.434 0.094 0.495 15 V N 8.970 128.359 119.914 -0.876 0.000 2.540 15 V HA 0.938 5.152 4.120 -0.240 -0.239 0.302 15 V C -0.913 174.714 176.094 -0.778 0.000 1.035 15 V CA -2.136 59.835 62.300 -0.549 0.000 0.873 15 V CB 2.690 34.366 31.823 -0.246 0.000 0.992 15 V HN 0.117 7.652 8.190 -1.092 0.000 0.428 16 G N 3.462 112.026 108.800 -0.393 0.000 2.533 16 G HA2 0.678 4.643 3.960 -0.209 0.000 0.304 16 G HA3 0.678 4.606 3.960 -0.054 0.000 0.304 16 G C -1.404 173.473 174.900 -0.039 0.000 1.263 16 G CA -1.456 43.532 45.100 -0.188 0.000 0.964 16 G HN 0.458 8.646 8.290 -0.171 0.000 0.479 17 G N 0.887 109.687 108.800 0.001 0.000 2.204 17 G HA2 -0.390 3.589 3.960 0.032 0.000 0.244 17 G HA3 -0.390 3.582 3.960 0.020 0.000 0.244 17 G C -0.581 174.316 174.900 -0.006 0.000 1.062 17 G CA -0.074 45.035 45.100 0.015 0.000 0.798 17 G HN 0.118 8.422 8.290 0.023 0.000 0.496 18 L N 0.372 121.582 121.223 -0.022 0.000 2.395 18 L HA 0.278 4.575 4.340 -0.071 0.000 0.269 18 L C -1.200 175.655 176.870 -0.025 0.000 1.133 18 L CA -2.454 52.352 54.840 -0.056 0.000 0.812 18 L CB -0.093 41.904 42.059 -0.102 0.000 1.125 18 L HN -0.156 7.920 8.230 -0.009 0.148 0.452 19 P HA -0.037 4.416 4.420 0.055 0.000 0.296 19 P C -0.204 177.100 177.300 0.007 0.000 1.295 19 P CA -0.224 62.860 63.100 -0.025 0.000 0.754 19 P CB 0.571 32.220 31.700 -0.085 0.000 1.311 20 Y N -4.956 115.414 120.300 0.118 0.000 2.389 20 Y HA -0.142 4.432 4.550 0.040 0.000 0.292 20 Y C 0.993 176.954 175.900 0.101 0.000 1.117 20 Y CA 1.722 59.871 58.100 0.082 0.000 1.195 20 Y CB -0.925 37.576 38.460 0.069 0.000 1.076 20 Y HN -0.086 8.002 8.280 -0.319 0.000 0.548 21 H N -1.970 116.798 119.070 -0.502 0.000 2.770 21 H HA 0.100 4.635 4.556 -0.034 0.000 0.315 21 H C -1.322 173.894 175.328 -0.187 0.000 1.127 21 H CA -1.840 54.059 56.048 -0.248 0.000 1.155 21 H CB -2.812 26.748 29.762 -0.337 0.000 1.397 21 H HN 0.028 7.848 8.280 -0.767 0.000 0.538 22 T N 4.969 119.325 114.554 -0.331 0.000 2.739 22 T HA 0.098 4.150 4.350 -0.496 0.000 0.298 22 T C -0.455 174.125 174.700 -0.201 0.000 0.929 22 T CA 0.529 62.428 62.100 -0.336 0.000 1.014 22 T CB 0.329 69.051 68.868 -0.242 0.000 0.914 22 T HN -0.686 7.331 8.240 -0.172 0.120 0.509 23 T N 3.508 117.946 114.554 -0.193 0.000 2.855 23 T HA 0.308 4.602 4.350 -0.094 0.000 0.281 23 T C 0.648 175.286 174.700 -0.103 0.000 1.007 23 T CA -2.082 59.950 62.100 -0.113 0.000 1.009 23 T CB 2.712 71.534 68.868 -0.076 0.000 0.983 23 T HN -0.245 7.842 8.240 -0.254 0.000 0.455 24 D N 5.844 126.195 120.400 -0.083 0.000 2.220 24 D HA -0.474 4.109 4.640 -0.096 0.000 0.198 24 D C 1.523 177.790 176.300 -0.054 0.000 1.001 24 D CA 3.747 57.702 54.000 -0.074 0.000 0.875 24 D CB -0.427 40.340 40.800 -0.055 0.000 0.921 24 D HN 0.749 9.075 8.370 -0.074 0.000 0.454 25 A N -0.557 122.237 122.820 -0.044 0.000 1.824 25 A HA -0.174 4.138 4.320 -0.014 0.000 0.215 25 A C 2.013 179.587 177.584 -0.016 0.000 1.209 25 A CA 3.189 55.212 52.037 -0.024 0.000 0.614 25 A CB -0.532 18.456 19.000 -0.019 0.000 0.852 25 A HN 0.082 8.171 8.150 -0.047 0.032 0.447 26 S N -0.120 115.556 115.700 -0.039 0.000 2.368 26 S HA -0.406 4.065 4.470 0.000 0.000 0.226 26 S C 2.211 176.816 174.600 0.008 0.000 1.044 26 S CA 3.040 61.219 58.200 -0.035 0.000 1.062 26 S CB -0.850 62.278 63.200 -0.120 0.000 0.931 26 S HN -0.675 7.601 8.310 -0.057 0.000 0.440 27 L N 2.389 123.587 121.223 -0.041 0.000 1.990 27 L HA -0.392 3.967 4.340 0.032 0.000 0.213 27 L C 1.186 178.117 176.870 0.103 0.000 1.072 27 L CA 3.338 58.173 54.840 -0.009 0.000 0.755 27 L CB -0.303 41.674 42.059 -0.137 0.000 0.889 27 L HN -0.303 7.872 8.230 -0.093 0.000 0.432 28 R N -1.541 118.979 120.500 0.033 0.000 2.075 28 R HA -0.480 3.899 4.340 0.065 0.000 0.230 28 R C 1.976 178.353 176.300 0.128 0.000 1.140 28 R CA 3.587 59.728 56.100 0.067 0.000 0.928 28 R CB -0.259 30.052 30.300 0.019 0.000 0.834 28 R HN -0.104 8.050 8.270 -0.014 0.107 0.429 29 K N -1.482 118.967 120.400 0.082 0.000 2.163 29 K HA -0.390 3.945 4.320 0.025 0.000 0.210 29 K C 2.547 179.187 176.600 0.067 0.000 1.048 29 K CA 2.737 59.059 56.287 0.057 0.000 0.928 29 K CB -0.694 31.832 32.500 0.044 0.000 0.716 29 K HN 0.092 8.374 8.250 0.054 0.000 0.459 30 Y N -0.364 119.951 120.300 0.025 0.000 2.092 30 Y HA -0.389 4.091 4.550 -0.117 0.000 0.282 30 Y C 1.585 177.421 175.900 -0.105 0.000 1.126 30 Y CA 3.527 61.619 58.100 -0.013 0.000 1.111 30 Y CB 0.277 38.812 38.460 0.125 0.000 0.987 30 Y HN -0.656 7.679 8.280 0.292 0.120 0.489 31 F N -3.772 116.201 119.950 0.038 0.000 2.051 31 F HA -0.443 4.199 4.527 0.191 0.000 0.296 31 F C 2.092 177.866 175.800 -0.042 0.000 1.122 31 F CA 3.269 61.328 58.000 0.098 0.000 1.201 31 F CB -0.304 38.846 39.000 0.249 0.000 0.978 31 F HN -0.363 8.453 8.300 0.860 0.000 0.472 32 E N -1.096 119.218 120.200 0.190 0.000 2.236 32 E HA -0.411 4.016 4.350 0.128 0.000 0.205 32 E C 2.188 178.760 176.600 -0.045 0.000 1.028 32 E CA 2.756 59.203 56.400 0.078 0.000 0.827 32 E CB -1.493 28.237 29.700 0.049 0.000 0.735 32 E HN 0.248 8.662 8.360 0.254 0.098 0.470 33 G N -1.221 107.439 108.800 -0.234 0.000 2.476 33 G HA2 -0.264 3.568 3.960 -0.214 0.000 0.218 33 G HA3 -0.264 3.363 3.960 -0.555 0.000 0.218 33 G C 1.068 175.789 174.900 -0.299 0.000 1.164 33 G CA 1.452 46.339 45.100 -0.355 0.000 0.768 33 G HN -0.728 7.258 8.290 -0.260 0.148 0.560 34 F N 0.412 120.301 119.950 -0.101 0.000 2.026 34 F HA -0.288 4.176 4.527 -0.105 0.000 0.296 34 F C 0.630 176.406 175.800 -0.040 0.000 1.133 34 F CA 2.327 60.274 58.000 -0.089 0.000 1.188 34 F CB -0.017 38.920 39.000 -0.105 0.000 0.968 34 F HN -0.016 7.722 8.300 -0.781 0.094 0.476 35 G N -2.274 106.645 108.800 0.198 0.000 3.009 35 G HA2 0.088 4.096 3.960 0.080 0.000 0.193 35 G HA3 0.088 4.118 3.960 0.117 0.000 0.193 35 G C -2.282 172.671 174.900 0.089 0.000 1.636 35 G CA -0.588 44.581 45.100 0.114 0.000 0.832 35 G HN -0.650 7.798 8.290 0.264 0.000 0.795 36 D N -0.665 119.793 120.400 0.097 0.000 2.581 36 D HA 0.380 5.062 4.640 0.070 0.000 0.232 36 D C -1.526 174.832 176.300 0.098 0.000 1.143 36 D CA -0.535 53.513 54.000 0.079 0.000 0.881 36 D CB 4.055 44.888 40.800 0.055 0.000 1.500 36 D HN -0.178 8.256 8.370 0.107 0.000 0.458 37 I N -0.197 120.422 120.570 0.081 0.000 2.582 37 I HA 0.238 4.590 4.170 0.093 -0.127 0.292 37 I C 0.570 176.717 176.117 0.050 0.000 1.066 37 I CA -0.896 60.451 61.300 0.078 0.000 1.053 37 I CB 3.495 41.543 38.000 0.081 0.000 1.241 37 I HN 0.192 8.440 8.210 0.064 0.000 0.421 38 E N 6.342 126.569 120.200 0.045 0.000 2.190 38 E HA 0.024 4.391 4.350 0.028 0.000 0.191 38 E C -0.331 176.281 176.600 0.021 0.000 0.978 38 E CA 1.443 57.862 56.400 0.031 0.000 0.839 38 E CB 1.327 31.045 29.700 0.030 0.000 0.787 38 E HN 0.440 8.833 8.360 0.055 0.000 0.473 39 E N -2.491 117.721 120.200 0.020 0.000 2.451 39 E HA 0.099 4.451 4.350 0.004 0.000 0.295 39 E C -2.655 173.945 176.600 -0.001 0.000 0.966 39 E CA 0.330 56.734 56.400 0.007 0.000 0.808 39 E CB 3.047 32.750 29.700 0.005 0.000 1.242 39 E HN -0.738 7.639 8.360 0.029 0.000 0.412 40 A N 5.733 128.541 122.820 -0.020 0.000 2.375 40 A HA 0.694 4.980 4.320 -0.056 0.000 0.291 40 A C -1.433 176.116 177.584 -0.059 0.000 1.160 40 A CA -1.243 50.761 52.037 -0.054 0.000 0.747 40 A CB 2.005 20.957 19.000 -0.080 0.000 1.170 40 A HN 0.188 8.328 8.150 -0.017 0.000 0.458 41 V N -1.144 118.736 119.914 -0.056 0.000 2.735 41 V HA 0.673 4.974 4.120 -0.066 -0.221 0.310 41 V C -1.487 174.546 176.094 -0.102 0.000 1.061 41 V CA -2.197 60.066 62.300 -0.062 0.000 0.913 41 V CB 2.868 34.672 31.823 -0.033 0.000 1.005 41 V HN -0.400 7.766 8.190 -0.040 0.000 0.428 42 V N 3.032 122.869 119.914 -0.127 0.000 2.472 42 V HA 0.158 4.133 4.120 -0.242 0.000 0.290 42 V C -0.197 175.779 176.094 -0.196 0.000 1.037 42 V CA -1.643 60.544 62.300 -0.189 0.000 0.908 42 V CB 1.950 33.668 31.823 -0.175 0.000 0.985 42 V HN -0.165 8.122 8.190 -0.103 -0.159 0.454 43 I N 8.246 128.619 120.570 -0.329 0.000 2.455 43 I HA -0.056 3.994 4.170 -0.200 0.000 0.303 43 I C -1.068 174.944 176.117 -0.175 0.000 1.180 43 I CA -0.672 60.440 61.300 -0.314 0.000 1.469 43 I CB -3.356 34.234 38.000 -0.683 0.000 1.480 43 I HN 0.080 8.012 8.210 -0.463 0.000 0.669 44 T N 2.510 117.007 114.554 -0.094 0.000 2.982 44 T HA 0.214 4.548 4.350 -0.027 0.000 0.321 44 T C -1.553 173.135 174.700 -0.020 0.000 1.229 44 T CA -1.641 60.433 62.100 -0.044 0.000 1.044 44 T CB 2.525 71.368 68.868 -0.041 0.000 1.184 44 T HN -0.210 7.977 8.240 -0.088 0.000 0.477 45 D N 2.410 122.809 120.400 -0.001 0.000 2.354 45 D HA 0.102 4.744 4.640 0.003 0.000 0.247 45 D C -0.016 176.287 176.300 0.005 0.000 1.138 45 D CA -0.133 53.870 54.000 0.005 0.000 0.958 45 D CB 1.515 42.322 40.800 0.012 0.000 1.144 45 D HN 0.235 8.609 8.370 0.006 0.000 0.458 46 R N -0.901 119.602 120.500 0.005 0.000 2.565 46 R HA 0.072 4.416 4.340 0.007 0.000 0.347 46 R C -0.449 175.855 176.300 0.005 0.000 1.010 46 R CA 1.047 57.151 56.100 0.005 0.000 1.126 46 R CB -0.120 30.182 30.300 0.004 0.000 1.331 46 R HN 0.296 8.569 8.270 0.006 0.000 0.552 47 Q N -1.270 118.533 119.800 0.005 0.000 2.342 47 Q HA 0.201 4.542 4.340 0.001 0.000 0.261 47 Q C -0.281 175.721 176.000 0.003 0.000 0.841 47 Q CA 0.549 56.354 55.803 0.002 0.000 0.969 47 Q CB 0.705 29.442 28.738 -0.001 0.000 1.136 47 Q HN -0.057 8.155 8.270 0.006 0.062 0.528 48 T N -5.036 109.522 114.554 0.007 0.000 2.989 48 T HA 0.143 4.496 4.350 0.005 0.000 0.250 48 T C 0.583 175.290 174.700 0.012 0.000 0.981 48 T CA 1.216 63.321 62.100 0.008 0.000 0.980 48 T CB 2.043 70.916 68.868 0.009 0.000 1.133 48 T HN 0.100 8.345 8.240 0.008 0.000 0.489 49 G N 3.401 112.210 108.800 0.015 0.000 2.149 49 G HA2 -0.321 3.777 3.960 0.023 0.000 0.235 49 G HA3 -0.321 3.653 3.960 0.022 0.000 0.235 49 G C -0.409 174.507 174.900 0.027 0.000 1.018 49 G CA -0.158 44.955 45.100 0.022 0.000 0.728 49 G HN -0.050 8.248 8.290 0.014 0.000 0.508 50 K N 1.041 121.457 120.400 0.026 0.000 3.006 50 K HA -0.072 4.268 4.320 0.033 0.000 0.265 50 K C -0.654 175.971 176.600 0.041 0.000 1.279 50 K CA -1.902 54.404 56.287 0.033 0.000 1.229 50 K CB -2.132 30.387 32.500 0.032 0.000 1.555 50 K HN -0.296 7.967 8.250 0.022 0.000 0.300 51 S N 0.575 116.300 115.700 0.043 0.000 2.558 51 S HA -0.309 4.171 4.470 0.018 0.000 0.291 51 S C 0.467 175.106 174.600 0.064 0.000 1.306 51 S CA 1.626 59.850 58.200 0.040 0.000 1.056 51 S CB 0.504 63.734 63.200 0.050 0.000 0.836 51 S HN -0.154 8.096 8.310 0.045 0.087 0.504 52 R N 3.822 124.366 120.500 0.073 0.000 2.062 52 R HA 0.130 4.556 4.340 0.144 0.000 0.218 52 R C 0.743 177.143 176.300 0.167 0.000 1.161 52 R CA -0.240 55.959 56.100 0.164 0.000 0.994 52 R CB 0.692 31.194 30.300 0.337 0.000 0.888 52 R HN -0.078 8.206 8.270 0.023 0.000 0.442 53 G N -2.384 106.495 108.800 0.132 0.000 2.245 53 G HA2 -0.122 3.929 3.960 0.016 0.000 0.116 53 G HA3 -0.122 3.896 3.960 0.097 0.000 0.116 53 G C -1.769 173.195 174.900 0.107 0.000 1.054 53 G CA -0.436 44.715 45.100 0.085 0.000 0.728 53 G HN 0.088 8.409 8.290 0.051 0.000 0.483 54 Y N -4.269 115.926 120.300 -0.174 0.000 2.641 54 Y HA 0.927 5.369 4.550 -0.410 -0.139 0.333 54 Y C -2.731 172.961 175.900 -0.347 0.000 1.174 54 Y CA -2.186 55.706 58.100 -0.348 0.000 1.057 54 Y CB 1.609 39.830 38.460 -0.399 0.000 1.322 54 Y HN -0.663 7.535 8.280 -0.138 0.000 0.457 55 G N -1.830 106.605 108.800 -0.608 0.000 2.619 55 G HA2 0.635 4.269 3.960 -0.542 0.000 0.305 55 G HA3 0.635 4.355 3.960 -0.400 0.000 0.305 55 G C -3.354 171.164 174.900 -0.637 0.000 1.330 55 G CA -0.201 44.573 45.100 -0.543 0.000 0.789 55 G HN 0.193 8.096 8.290 -0.645 0.000 0.487 56 F N -2.400 117.453 119.950 -0.161 0.000 2.547 56 F HA 0.735 5.431 4.527 -0.042 -0.195 0.316 56 F C -1.345 174.384 175.800 -0.118 0.000 1.121 56 F CA -1.100 56.857 58.000 -0.073 0.000 0.911 56 F CB 4.646 43.655 39.000 0.015 0.000 1.179 56 F HN -0.587 7.708 8.300 -0.009 0.000 0.443 57 V N 3.484 123.428 119.914 0.050 0.000 2.304 57 V HA 0.300 4.383 4.120 -0.062 0.000 0.278 57 V C -0.283 175.865 176.094 0.091 0.000 1.018 57 V CA -1.153 61.124 62.300 -0.038 0.000 0.814 57 V CB 0.492 32.144 31.823 -0.286 0.000 1.021 57 V HN 0.659 8.909 8.190 0.099 0.000 0.440 58 T N 11.734 126.337 114.554 0.083 0.000 2.743 58 T HA 0.046 4.463 4.350 0.111 0.000 0.290 58 T C -1.742 173.014 174.700 0.094 0.000 0.908 58 T CA 1.202 63.356 62.100 0.090 0.000 1.092 58 T CB -0.051 68.851 68.868 0.058 0.000 0.882 58 T HN 0.022 8.295 8.240 0.056 0.000 0.531 59 M N 7.415 127.085 119.600 0.117 0.000 2.240 59 M HA -0.157 4.528 4.480 0.134 -0.125 0.333 59 M C -0.665 175.687 176.300 0.088 0.000 1.110 59 M CA 0.118 55.491 55.300 0.120 0.000 1.173 59 M CB 1.285 33.964 32.600 0.133 0.000 1.458 59 M HN 0.135 8.365 8.290 0.128 0.137 0.458 60 A N 3.374 126.242 122.820 0.080 0.000 1.855 60 A HA -0.140 4.211 4.320 0.052 0.000 0.215 60 A C -0.403 177.213 177.584 0.053 0.000 1.191 60 A CA 2.051 54.124 52.037 0.059 0.000 0.613 60 A CB 0.319 19.351 19.000 0.053 0.000 0.829 60 A HN 0.129 8.334 8.150 0.091 0.000 0.442 61 D N -4.139 116.294 120.400 0.055 0.000 2.502 61 D HA 0.127 4.794 4.640 0.046 0.000 0.249 61 D C 0.372 176.702 176.300 0.050 0.000 1.092 61 D CA -1.366 52.661 54.000 0.046 0.000 0.839 61 D CB 2.510 43.329 40.800 0.030 0.000 1.264 61 D HN -0.354 8.053 8.370 0.061 0.000 0.511 62 R N 2.659 123.197 120.500 0.062 0.000 2.174 62 R HA -0.486 3.925 4.340 0.119 0.000 0.253 62 R C 1.088 177.389 176.300 0.002 0.000 1.165 62 R CA 2.601 58.747 56.100 0.077 0.000 0.984 62 R CB -1.134 29.239 30.300 0.122 0.000 0.873 62 R HN 0.599 8.908 8.270 0.064 0.000 0.456 63 A N -1.634 121.177 122.820 -0.015 0.000 1.824 63 A HA -0.176 4.094 4.320 -0.084 0.000 0.215 63 A C 1.981 179.545 177.584 -0.034 0.000 1.209 63 A CA 2.282 54.292 52.037 -0.045 0.000 0.614 63 A CB -0.785 18.195 19.000 -0.032 0.000 0.852 63 A HN 0.062 8.178 8.150 0.002 0.035 0.447 64 A N -0.899 121.919 122.820 -0.004 0.000 1.940 64 A HA -0.456 3.862 4.320 -0.003 0.000 0.221 64 A C 1.665 179.244 177.584 -0.007 0.000 1.190 64 A CA 2.812 54.854 52.037 0.008 0.000 0.647 64 A CB -0.659 18.369 19.000 0.046 0.000 0.821 64 A HN -0.274 8.235 8.150 0.006 -0.355 0.457 65 A N -2.588 120.242 122.820 0.017 0.000 1.927 65 A HA -0.390 3.966 4.320 0.059 0.000 0.220 65 A C 1.998 179.551 177.584 -0.051 0.000 1.185 65 A CA 2.664 54.717 52.037 0.026 0.000 0.639 65 A CB -0.926 18.120 19.000 0.076 0.000 0.820 65 A HN -0.365 7.793 8.150 0.032 0.012 0.451 66 E N -2.471 117.683 120.200 -0.076 0.000 2.086 66 E HA -0.382 3.908 4.350 -0.101 0.000 0.200 66 E C 2.743 179.243 176.600 -0.166 0.000 1.012 66 E CA 3.055 59.387 56.400 -0.114 0.000 0.812 66 E CB -0.675 28.952 29.700 -0.122 0.000 0.743 66 E HN -0.024 8.186 8.360 -0.065 0.111 0.453 67 R N -2.389 117.996 120.500 -0.191 0.000 2.091 67 R HA -0.250 3.948 4.340 -0.236 0.000 0.238 67 R C 1.898 177.818 176.300 -0.634 0.000 1.136 67 R CA 2.389 58.308 56.100 -0.301 0.000 0.959 67 R CB -0.684 29.493 30.300 -0.205 0.000 0.856 67 R HN -0.238 7.866 8.270 -0.136 0.084 0.437 68 A N -2.918 119.495 122.820 -0.677 0.000 1.972 68 A HA -0.178 2.892 4.320 -2.083 0.000 0.219 68 A C 2.037 179.309 177.584 -0.519 0.000 1.169 68 A CA 2.606 54.076 52.037 -0.944 0.000 0.635 68 A CB -0.725 18.060 19.000 -0.357 0.000 0.810 68 A HN -0.340 7.472 8.150 -0.393 0.102 0.446 69 C N -2.806 116.336 119.300 -0.263 0.000 2.450 69 C HA -0.246 4.180 4.460 -0.057 0.000 0.279 69 C C 0.803 175.712 174.990 -0.134 0.000 1.335 69 C CA 2.212 61.160 59.018 -0.117 0.000 1.749 69 C CB -0.500 27.216 27.740 -0.039 0.000 1.963 69 C HN -0.470 7.486 8.230 -0.235 0.133 0.501 70 K N -1.681 118.601 120.400 -0.196 0.000 2.259 70 K HA -0.294 3.968 4.320 -0.097 0.000 0.206 70 K C -0.227 176.309 176.600 -0.106 0.000 1.044 70 K CA 2.323 58.523 56.287 -0.146 0.000 0.931 70 K CB -0.148 32.247 32.500 -0.175 0.000 0.726 70 K HN -0.726 7.250 8.250 -0.255 0.121 0.467 71 D N -1.683 118.636 120.400 -0.135 0.000 2.485 71 D HA 0.415 5.043 4.640 -0.021 0.000 0.229 71 D C -1.275 175.020 176.300 -0.007 0.000 1.101 71 D CA -2.497 51.472 54.000 -0.050 0.000 0.906 71 D CB 0.723 41.510 40.800 -0.023 0.000 1.019 71 D HN -0.813 7.363 8.370 -0.227 0.058 0.516 72 P HA 0.033 4.648 4.420 0.059 -0.160 0.219 72 P C -1.064 176.272 177.300 0.061 0.000 1.150 72 P CA 1.201 64.329 63.100 0.046 0.000 0.814 72 P CB 1.126 32.851 31.700 0.041 0.000 0.787 73 N N -3.688 115.044 118.700 0.053 0.000 2.765 73 N HA 0.717 5.724 4.740 0.061 -0.230 0.277 73 N C -2.623 172.923 175.510 0.060 0.000 1.750 73 N CA -2.829 50.254 53.050 0.055 0.000 0.827 73 N CB 1.970 40.484 38.487 0.045 0.000 1.200 73 N HN -0.049 8.338 8.380 0.044 0.019 0.494 74 P HA 0.024 4.525 4.420 0.134 0.000 0.271 74 P C -1.248 176.081 177.300 0.049 0.000 1.216 74 P CA -0.501 62.669 63.100 0.117 0.000 0.776 74 P CB 0.891 32.720 31.700 0.215 0.000 0.881 75 I N 2.292 122.896 120.570 0.056 0.000 2.260 75 I HA -0.011 4.155 4.170 -0.007 0.000 0.297 75 I C -0.406 175.657 176.117 -0.089 0.000 1.143 75 I CA -1.565 59.737 61.300 0.003 0.000 1.271 75 I CB -2.165 35.854 38.000 0.032 0.000 1.461 75 I HN 0.395 8.673 8.210 0.113 0.000 0.530 76 I N 7.826 128.295 120.570 -0.168 0.000 2.304 76 I HA -0.071 3.843 4.170 -0.427 0.000 0.291 76 I C -0.523 175.516 176.117 -0.130 0.000 1.018 76 I CA -0.324 60.805 61.300 -0.285 0.000 1.260 76 I CB 0.689 38.485 38.000 -0.340 0.000 1.390 76 I HN 0.056 8.198 8.210 -0.114 0.000 0.475 77 D N 8.408 128.758 120.400 -0.083 0.000 2.792 77 D HA -0.367 4.287 4.640 0.024 0.000 0.231 77 D C 0.116 176.420 176.300 0.007 0.000 1.160 77 D CA 1.270 55.279 54.000 0.016 0.000 0.697 77 D CB -1.698 39.197 40.800 0.158 0.000 1.070 77 D HN 0.855 9.158 8.370 -0.112 0.000 0.426 78 G N -6.244 102.551 108.800 -0.010 0.000 2.284 78 G HA2 -0.522 3.439 3.960 0.002 0.000 0.247 78 G HA3 -0.522 3.437 3.960 -0.000 0.000 0.247 78 G C -0.462 174.438 174.900 -0.001 0.000 1.012 78 G CA 0.045 45.144 45.100 -0.002 0.000 0.618 78 G HN 0.120 8.373 8.290 -0.021 0.024 0.521 79 R N 2.397 122.893 120.500 -0.008 0.000 2.298 79 R HA 0.032 4.377 4.340 0.009 0.000 0.310 79 R C -1.163 175.128 176.300 -0.014 0.000 1.068 79 R CA -1.099 54.999 56.100 -0.004 0.000 0.957 79 R CB 1.038 31.335 30.300 -0.005 0.000 1.003 79 R HN -0.021 8.039 8.270 -0.012 0.203 0.454 80 K N 7.199 127.600 120.400 0.003 0.000 2.316 80 K HA 0.048 4.371 4.320 0.004 0.000 0.289 80 K C -1.210 175.396 176.600 0.010 0.000 1.070 80 K CA 0.148 56.440 56.287 0.008 0.000 0.928 80 K CB 0.917 33.429 32.500 0.019 0.000 1.039 80 K HN 0.415 8.672 8.250 0.011 0.000 0.480 81 A N 5.812 128.638 122.820 0.010 0.000 2.355 81 A HA 0.476 4.891 4.320 0.013 -0.088 0.324 81 A C -2.002 175.610 177.584 0.046 0.000 1.117 81 A CA -1.800 50.246 52.037 0.016 0.000 0.785 81 A CB 3.419 22.416 19.000 -0.005 0.000 1.254 81 A HN -0.219 7.935 8.150 0.007 0.000 0.453 82 N N 1.141 119.875 118.700 0.057 0.000 2.414 82 N HA 0.332 5.263 4.740 0.089 -0.138 0.256 82 N C -0.889 174.697 175.510 0.127 0.000 1.029 82 N CA -0.829 52.279 53.050 0.097 0.000 0.948 82 N CB 1.305 39.868 38.487 0.126 0.000 1.102 82 N HN 0.464 8.764 8.380 0.041 0.105 0.496 83 V N 7.143 127.141 119.914 0.141 0.000 2.370 83 V HA 0.366 4.728 4.120 0.194 -0.125 0.279 83 V C -1.300 174.912 176.094 0.197 0.000 1.029 83 V CA -1.284 61.125 62.300 0.181 0.000 0.870 83 V CB -0.213 31.711 31.823 0.168 0.000 0.984 83 V HN 0.873 9.026 8.190 0.117 0.107 0.451 84 N N 5.907 124.769 118.700 0.270 0.000 2.555 84 N HA 0.146 5.017 4.740 0.219 0.000 0.265 84 N C -1.817 173.892 175.510 0.331 0.000 1.135 84 N CA -0.402 52.808 53.050 0.267 0.000 0.925 84 N CB 2.537 41.159 38.487 0.225 0.000 1.662 84 N HN 0.469 9.036 8.380 0.311 0.000 0.489 85 L N -1.378 120.041 121.223 0.327 0.000 2.428 85 L HA -0.247 4.291 4.340 0.329 0.000 0.266 85 L C 0.468 177.575 176.870 0.395 0.000 1.269 85 L CA 1.933 56.997 54.840 0.374 0.000 0.821 85 L CB 0.027 42.325 42.059 0.398 0.000 1.095 85 L HN 0.480 8.894 8.230 0.306 0.000 0.559 86 A N -2.350 120.714 122.820 0.406 0.000 2.167 86 A HA 0.095 4.561 4.320 0.244 0.000 0.208 86 A C 0.951 178.669 177.584 0.223 0.000 1.198 86 A CA 0.770 53.004 52.037 0.328 0.000 0.863 86 A CB 1.658 20.927 19.000 0.448 0.000 0.904 86 A HN 0.343 8.719 8.150 0.377 0.000 0.484 87 Y N -0.346 119.952 120.300 -0.003 0.000 2.315 87 Y HA -0.509 3.990 4.550 -0.085 0.000 0.288 87 Y C 1.409 177.283 175.900 -0.043 0.000 1.154 87 Y CA 1.110 59.164 58.100 -0.076 0.000 1.229 87 Y CB -1.399 36.943 38.460 -0.196 0.000 0.980 87 Y HN -0.575 8.042 8.280 0.560 0.000 0.540 88 L N -1.386 119.466 121.223 -0.619 0.000 1.978 88 L HA -0.269 3.501 4.340 -0.950 0.000 0.218 88 L C 0.998 177.679 176.870 -0.315 0.000 1.075 88 L CA 1.586 56.050 54.840 -0.626 0.000 0.767 88 L CB -0.014 41.839 42.059 -0.344 0.000 0.890 88 L HN -0.417 7.677 8.230 -0.171 0.033 0.434 89 G N -4.796 103.886 108.800 -0.196 0.000 4.193 89 G HA2 0.091 3.978 3.960 -0.122 0.000 0.265 89 G HA3 0.091 3.963 3.960 -0.146 0.000 0.265 89 G C -2.014 172.820 174.900 -0.110 0.000 3.257 89 G CA 0.178 45.194 45.100 -0.141 0.000 0.596 89 G HN -0.563 7.625 8.290 -0.170 0.000 0.281 90 A N 2.265 125.054 122.820 -0.052 0.000 2.401 90 A HA 0.410 4.718 4.320 -0.020 0.000 0.310 90 A C -0.765 176.822 177.584 0.005 0.000 1.075 90 A CA -0.478 51.560 52.037 0.003 0.000 0.746 90 A CB 2.048 21.116 19.000 0.114 0.000 1.277 90 A HN -0.401 7.723 8.150 -0.044 0.000 0.425 91 K N 2.324 122.736 120.400 0.019 0.000 2.098 91 K HA 0.406 4.719 4.320 -0.010 0.000 0.258 91 K C -1.760 174.829 176.600 -0.018 0.000 0.973 91 K CA -2.131 54.157 56.287 0.001 0.000 0.898 91 K CB 0.221 32.726 32.500 0.009 0.000 1.057 91 K HN 0.245 8.523 8.250 0.047 0.000 0.447 92 P HA 0.042 4.407 4.420 -0.092 0.000 0.272 92 P C -1.170 176.102 177.300 -0.047 0.000 1.223 92 P CA -0.223 62.843 63.100 -0.057 0.000 0.784 92 P CB 0.693 32.369 31.700 -0.041 0.000 0.923 93 R N 0.360 120.817 120.500 -0.072 0.000 2.725 93 R HA 0.368 4.697 4.340 -0.017 0.000 0.277 93 R C -1.245 175.028 176.300 -0.045 0.000 0.987 93 R CA -0.542 55.531 56.100 -0.045 0.000 0.901 93 R CB 2.377 32.651 30.300 -0.043 0.000 1.207 93 R HN 0.116 8.324 8.270 -0.104 0.000 0.463 94 S N 2.807 118.494 115.700 -0.022 0.000 2.570 94 S HA 0.217 4.669 4.470 -0.030 0.000 0.286 94 S C -0.855 173.740 174.600 -0.009 0.000 1.099 94 S CA -0.495 57.693 58.200 -0.020 0.000 0.913 94 S CB 0.826 64.016 63.200 -0.017 0.000 1.085 94 S HN 0.096 8.401 8.310 -0.009 0.000 0.480 95 L N 1.150 122.367 121.223 -0.011 0.000 2.434 95 L HA 0.280 4.623 4.340 0.006 0.000 0.260 95 L C -1.080 175.784 176.870 -0.009 0.000 0.983 95 L CA 0.394 55.233 54.840 -0.003 0.000 0.820 95 L CB 1.915 43.974 42.059 -0.001 0.000 1.361 95 L HN 0.140 8.360 8.230 -0.017 0.000 0.410 96 Q N 1.273 121.069 119.800 -0.006 0.000 2.263 96 Q HA 0.193 4.515 4.340 -0.030 0.000 0.266 96 Q C -0.933 175.052 176.000 -0.026 0.000 1.002 96 Q CA 0.040 55.828 55.803 -0.025 0.000 0.790 96 Q CB 1.568 30.284 28.738 -0.037 0.000 1.272 96 Q HN 0.105 8.379 8.270 0.007 0.000 0.435 97 T N 2.092 116.622 114.554 -0.040 0.000 2.916 97 T HA 0.319 4.665 4.350 -0.007 0.000 0.292 97 T C -1.050 173.585 174.700 -0.108 0.000 1.055 97 T CA -0.240 61.840 62.100 -0.033 0.000 1.009 97 T CB 0.920 69.798 68.868 0.016 0.000 1.118 97 T HN 0.263 8.477 8.240 -0.043 0.000 0.497 98 G N 3.216 111.927 108.800 -0.149 0.000 2.141 98 G HA2 -0.105 3.808 3.960 -0.077 0.000 0.177 98 G HA3 -0.105 3.718 3.960 -0.227 0.000 0.177 98 G C -2.054 172.589 174.900 -0.428 0.000 1.510 98 G CA 0.327 45.303 45.100 -0.206 0.000 1.082 98 G HN 0.110 8.370 8.290 -0.051 0.000 0.622 99 F N 1.235 121.184 119.950 -0.000 0.000 2.685 99 F HA 0.243 4.770 4.527 0.000 0.000 0.315 99 F C -0.727 175.073 175.800 -0.000 0.000 1.126 99 F CA -1.368 56.632 58.000 -0.000 0.000 0.950 99 F CB 1.913 40.913 39.000 0.000 0.000 1.360 99 F HN -0.273 8.088 8.300 0.102 0.000 0.469 100 A N 3.582 126.561 122.820 0.264 0.000 2.545 100 A HA 0.249 4.626 4.320 0.096 0.000 0.297 100 A C -1.009 176.634 177.584 0.098 0.000 1.340 100 A CA 0.603 52.718 52.037 0.131 0.000 1.016 100 A CB -1.308 17.755 19.000 0.104 0.000 1.122 100 A HN 0.225 8.600 8.150 0.375 0.000 0.537 101 I N -1.018 119.599 120.570 0.079 0.000 3.191 101 I HA 0.591 4.785 4.170 0.041 0.000 0.313 101 I C -0.807 175.332 176.117 0.037 0.000 1.193 101 I CA -1.646 59.686 61.300 0.053 0.000 0.968 101 I CB 2.458 40.494 38.000 0.060 0.000 1.262 101 I HN -0.098 8.158 8.210 0.076 0.000 0.456 102 G N 2.563 111.378 108.800 0.026 0.000 3.559 102 G HA2 0.004 3.976 3.960 0.019 0.000 0.239 102 G HA3 0.004 3.975 3.960 0.019 0.000 0.239 102 G C -2.009 172.899 174.900 0.014 0.000 3.928 102 G CA -0.096 45.016 45.100 0.019 0.000 0.458 102 G HN 0.060 8.363 8.290 0.023 0.000 0.270 103 V N 0.565 120.487 119.914 0.012 0.000 2.443 103 V HA 0.343 4.467 4.120 0.008 0.000 0.293 103 V C -0.781 175.318 176.094 0.008 0.000 1.021 103 V CA 0.097 62.402 62.300 0.009 0.000 0.848 103 V CB 1.581 33.407 31.823 0.007 0.000 0.998 103 V HN 0.018 8.217 8.190 0.014 0.000 0.424 104 S N 6.285 121.989 115.700 0.007 0.000 2.653 104 S HA 0.263 4.737 4.470 0.006 0.000 0.268 104 S C -1.024 173.578 174.600 0.005 0.000 1.153 104 S CA -0.100 58.104 58.200 0.006 0.000 1.036 104 S CB 1.016 64.219 63.200 0.006 0.000 1.103 104 S HN 0.300 8.613 8.310 0.006 0.000 0.466 105 G N 3.527 112.329 108.800 0.004 0.000 2.343 105 G HA2 0.152 4.114 3.960 0.004 0.000 0.298 105 G HA3 0.152 4.114 3.960 0.003 0.000 0.298 105 G C -3.152 171.749 174.900 0.003 0.000 1.644 105 G CA -0.827 44.275 45.100 0.004 0.000 0.958 105 G HN 0.199 8.492 8.290 0.004 0.000 0.702 106 P HA 0.191 4.612 4.420 0.003 0.000 0.272 106 P C -0.880 176.422 177.300 0.002 0.000 1.230 106 P CA -0.570 62.531 63.100 0.002 0.000 0.788 106 P CB 1.221 32.922 31.700 0.002 0.000 0.949 107 S N -0.157 115.544 115.700 0.002 0.000 2.616 107 S HA 0.061 4.532 4.470 0.001 0.000 0.277 107 S C 0.776 175.377 174.600 0.001 0.000 1.234 107 S CA -0.336 57.865 58.200 0.001 0.000 1.028 107 S CB 1.212 64.413 63.200 0.001 0.000 0.988 107 S HN -0.123 8.188 8.310 0.002 0.000 0.522 108 S N 4.071 119.772 115.700 0.001 0.000 2.407 108 S HA -0.297 4.174 4.470 0.001 0.000 0.244 108 S C 0.665 175.265 174.600 0.001 0.000 1.077 108 S CA 1.701 59.902 58.200 0.001 0.000 1.159 108 S CB 0.052 63.253 63.200 0.001 0.000 1.045 108 S HN 0.311 8.621 8.310 0.001 0.000 0.438 109 G N 0.000 108.800 108.800 0.001 0.000 5.446 109 G HA2 0.000 nan 3.960 nan 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 109 G CA 0.000 45.100 45.100 0.001 0.000 0.502 109 G HN 0.000 8.290 8.290 0.001 0.000 0.925