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 2ee2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVAV INSAQDAPSE APTEVGVKVL SSSEISVHWE HVLEKIVESY DATA SEQUENCE QIRYWAAHDK EEAANRVQVT SQEYSARLEN LLPDTQYFIE VGACNSAGCG DATA SEQUENCE PPSDMIEAFT KKASGPSSG 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 S N 1.325 117.020 115.700 -0.008 0.000 2.542 2 S HA 0.404 4.869 4.470 -0.008 0.000 0.293 2 S C -1.182 173.413 174.600 -0.009 0.000 1.089 2 S CA -0.276 57.919 58.200 -0.008 0.000 0.961 2 S CB 1.346 64.542 63.200 -0.008 0.000 1.062 2 S HN -0.197 8.108 8.310 -0.009 0.000 0.483 3 S N 1.414 117.109 115.700 -0.009 0.000 2.566 3 S HA 0.054 4.518 4.470 -0.011 0.000 0.273 3 S C -0.700 173.894 174.600 -0.010 0.000 1.157 3 S CA -0.001 58.193 58.200 -0.011 0.000 0.938 3 S CB 1.066 64.259 63.200 -0.012 0.000 1.087 3 S HN 0.099 8.404 8.310 -0.009 0.000 0.474 4 G N 1.363 110.157 108.800 -0.010 0.000 2.782 4 G HA2 0.347 4.301 3.960 -0.009 0.000 0.289 4 G HA3 0.347 4.302 3.960 -0.009 0.000 0.289 4 G C -0.421 174.473 174.900 -0.010 0.000 1.463 4 G CA 0.151 45.246 45.100 -0.009 0.000 1.019 4 G HN -0.008 8.275 8.290 -0.011 0.000 0.536 5 S N 2.915 118.609 115.700 -0.010 0.000 2.355 5 S HA 0.008 4.471 4.470 -0.011 0.000 0.216 5 S C 0.607 175.201 174.600 -0.010 0.000 1.037 5 S CA -0.376 57.817 58.200 -0.011 0.000 0.955 5 S CB 0.364 63.557 63.200 -0.011 0.000 0.877 5 S HN 0.299 8.603 8.310 -0.010 0.000 0.488 6 S N -0.822 114.873 115.700 -0.009 0.000 3.783 6 S HA -0.106 4.360 4.470 -0.007 0.000 0.360 6 S C -0.984 173.611 174.600 -0.008 0.000 1.006 6 S CA -0.076 58.120 58.200 -0.008 0.000 1.115 6 S CB 0.033 63.229 63.200 -0.007 0.000 0.893 6 S HN -0.108 8.197 8.310 -0.009 0.000 0.475 7 G N 1.003 109.798 108.800 -0.008 0.000 2.636 7 G HA2 -0.304 3.651 3.960 -0.009 0.000 0.261 7 G HA3 -0.304 3.652 3.960 -0.008 0.000 0.261 7 G C -1.182 173.713 174.900 -0.009 0.000 1.018 7 G CA -0.293 44.802 45.100 -0.009 0.000 1.308 7 G HN -0.061 8.224 8.290 -0.009 0.000 0.514 8 V N -1.274 118.634 119.914 -0.011 0.000 2.800 8 V HA -0.299 3.814 4.120 -0.012 0.000 0.299 8 V C -0.146 175.941 176.094 -0.011 0.000 1.151 8 V CA 0.893 63.186 62.300 -0.012 0.000 1.297 8 V CB -0.413 31.401 31.823 -0.013 0.000 0.835 8 V HN -0.182 8.002 8.190 -0.011 0.000 0.484 9 A N 10.422 133.236 122.820 -0.011 0.000 2.664 9 A HA 0.326 4.640 4.320 -0.010 0.000 0.338 9 A C -0.930 176.648 177.584 -0.011 0.000 1.280 9 A CA -0.555 51.476 52.037 -0.010 0.000 0.809 9 A CB -0.367 18.627 19.000 -0.009 0.000 1.114 9 A HN 0.174 8.318 8.150 -0.011 0.000 0.479 10 V N -0.464 119.443 119.914 -0.012 0.000 2.604 10 V HA 0.490 4.602 4.120 -0.012 0.000 0.305 10 V C -0.980 175.106 176.094 -0.012 0.000 1.043 10 V CA -0.921 61.372 62.300 -0.013 0.000 0.888 10 V CB 1.470 33.285 31.823 -0.015 0.000 0.995 10 V HN 0.001 8.184 8.190 -0.012 0.000 0.429 11 I N 5.595 126.158 120.570 -0.012 0.000 2.307 11 I HA 0.055 4.218 4.170 -0.011 0.000 0.289 11 I C -0.689 175.421 176.117 -0.013 0.000 1.021 11 I CA -0.494 60.799 61.300 -0.011 0.000 1.224 11 I CB 0.180 38.174 38.000 -0.010 0.000 1.376 11 I HN 0.142 8.344 8.210 -0.012 0.000 0.470 12 N N 7.227 125.919 118.700 -0.013 0.000 2.362 12 N HA 0.214 4.945 4.740 -0.015 0.000 0.299 12 N C -1.122 174.380 175.510 -0.014 0.000 1.170 12 N CA -0.464 52.577 53.050 -0.015 0.000 0.825 12 N CB 1.658 40.135 38.487 -0.017 0.000 1.299 12 N HN 0.273 8.646 8.380 -0.013 0.000 0.502 13 S N 1.737 117.428 115.700 -0.015 0.000 2.672 13 S HA 0.252 4.714 4.470 -0.013 0.000 0.291 13 S C -1.518 173.072 174.600 -0.016 0.000 1.145 13 S CA 0.079 58.271 58.200 -0.014 0.000 1.013 13 S CB 1.333 64.525 63.200 -0.012 0.000 1.017 13 S HN 0.234 8.535 8.310 -0.016 0.000 0.487 14 A N 4.230 127.041 122.820 -0.016 0.000 2.587 14 A HA 0.378 4.687 4.320 -0.019 0.000 0.293 14 A C -0.817 176.757 177.584 -0.017 0.000 1.087 14 A CA 0.172 52.198 52.037 -0.018 0.000 0.692 14 A CB 1.692 20.679 19.000 -0.022 0.000 1.291 14 A HN 0.011 8.152 8.150 -0.015 0.000 0.407 15 Q N -0.503 119.286 119.800 -0.018 0.000 2.165 15 Q HA 0.027 4.359 4.340 -0.013 0.000 0.197 15 Q C -0.654 175.336 176.000 -0.017 0.000 0.952 15 Q CA 1.748 57.541 55.803 -0.016 0.000 0.848 15 Q CB 0.109 28.838 28.738 -0.016 0.000 0.931 15 Q HN 0.550 8.808 8.270 -0.020 0.000 0.470 16 D N -2.699 117.688 120.400 -0.021 0.000 2.610 16 D HA 0.298 4.927 4.640 -0.018 0.000 0.271 16 D C -2.511 173.773 176.300 -0.027 0.000 1.174 16 D CA -1.202 52.785 54.000 -0.022 0.000 0.949 16 D CB 1.666 42.453 40.800 -0.023 0.000 1.430 16 D HN -0.557 7.799 8.370 -0.024 0.000 0.467 17 A N -3.243 119.560 122.820 -0.027 0.000 2.566 17 A HA 0.333 4.629 4.320 -0.040 0.000 0.297 17 A C -3.028 174.538 177.584 -0.031 0.000 1.059 17 A CA -1.819 50.198 52.037 -0.032 0.000 0.691 17 A CB 1.993 20.977 19.000 -0.027 0.000 1.282 17 A HN 0.040 8.177 8.150 -0.023 0.000 0.401 18 P HA 0.194 4.595 4.420 -0.032 0.000 0.271 18 P C -0.150 177.138 177.300 -0.020 0.000 1.216 18 P CA -0.467 62.611 63.100 -0.037 0.000 0.771 18 P CB 0.875 32.539 31.700 -0.060 0.000 0.864 19 S N 1.227 116.923 115.700 -0.007 0.000 2.593 19 S HA -0.022 4.446 4.470 -0.003 0.000 0.235 19 S C 0.037 174.645 174.600 0.012 0.000 1.059 19 S CA 0.135 58.336 58.200 0.001 0.000 0.953 19 S CB 0.991 64.193 63.200 0.003 0.000 0.897 19 S HN 0.083 8.391 8.310 -0.004 0.000 0.507 20 E N 2.506 122.719 120.200 0.021 0.000 2.191 20 E HA 0.143 4.515 4.350 0.037 0.000 0.274 20 E C -1.538 175.092 176.600 0.049 0.000 0.948 20 E CA -0.641 55.782 56.400 0.039 0.000 0.802 20 E CB 1.247 30.978 29.700 0.052 0.000 1.137 20 E HN -0.451 7.919 8.360 0.016 0.000 0.397 21 A N 3.633 126.488 122.820 0.059 0.000 2.325 21 A HA 0.360 4.718 4.320 0.064 0.000 0.333 21 A C -2.050 175.600 177.584 0.110 0.000 1.155 21 A CA -2.800 49.279 52.037 0.071 0.000 0.814 21 A CB 0.563 19.595 19.000 0.054 0.000 1.206 21 A HN 0.074 8.258 8.150 0.056 0.000 0.482 22 P HA 0.058 4.700 4.420 0.230 -0.085 0.269 22 P C -0.961 176.438 177.300 0.166 0.000 1.263 22 P CA -0.505 62.713 63.100 0.196 0.000 0.813 22 P CB -0.525 31.302 31.700 0.213 0.000 0.868 23 T N 4.035 118.680 114.554 0.151 0.000 2.810 23 T HA 0.007 4.424 4.350 0.112 0.000 0.277 23 T C -0.249 174.530 174.700 0.133 0.000 0.973 23 T CA -1.517 60.656 62.100 0.122 0.000 0.949 23 T CB 0.982 69.907 68.868 0.095 0.000 1.075 23 T HN -0.359 7.974 8.240 0.155 0.000 0.537 24 E N -3.124 117.138 120.200 0.103 0.000 2.360 24 E HA -0.406 3.987 4.350 0.072 0.000 0.238 24 E C -1.164 175.509 176.600 0.122 0.000 1.186 24 E CA 0.827 57.282 56.400 0.091 0.000 0.719 24 E CB -1.418 28.326 29.700 0.072 0.000 1.236 24 E HN 0.312 8.725 8.360 0.089 0.000 0.386 25 V N -0.864 119.138 119.914 0.147 0.000 2.432 25 V HA 0.034 4.409 4.120 0.245 -0.108 0.275 25 V C -0.420 175.768 176.094 0.157 0.000 1.043 25 V CA -0.543 61.875 62.300 0.196 0.000 0.925 25 V CB 0.998 32.949 31.823 0.213 0.000 0.985 25 V HN -0.466 7.794 8.190 0.130 0.008 0.466 26 G N 8.810 117.713 108.800 0.171 0.000 2.667 26 G HA2 0.427 4.458 3.960 0.118 0.000 0.298 26 G HA3 0.427 4.438 3.960 0.086 0.000 0.298 26 G C -2.496 172.510 174.900 0.178 0.000 1.377 26 G CA -0.492 44.687 45.100 0.132 0.000 0.964 26 G HN -0.378 8.042 8.290 0.217 0.000 0.493 27 V N -1.366 118.633 119.914 0.142 0.000 2.513 27 V HA 0.829 5.228 4.120 0.210 -0.153 0.299 27 V C -1.039 175.121 176.094 0.110 0.000 1.035 27 V CA -3.835 58.553 62.300 0.148 0.000 0.889 27 V CB 1.935 33.823 31.823 0.108 0.000 0.988 27 V HN -0.007 8.249 8.190 0.111 0.000 0.440 28 K N 6.084 126.559 120.400 0.126 0.000 2.274 28 K HA 0.326 4.676 4.320 0.050 0.000 0.262 28 K C -1.568 175.062 176.600 0.050 0.000 0.961 28 K CA -2.075 54.258 56.287 0.076 0.000 0.833 28 K CB 2.597 35.146 32.500 0.081 0.000 1.102 28 K HN 0.673 8.922 8.250 0.176 0.106 0.436 29 V N 8.007 127.941 119.914 0.032 0.000 2.370 29 V HA -0.118 4.004 4.120 0.002 0.000 0.257 29 V C 0.031 176.130 176.094 0.008 0.000 1.064 29 V CA 0.491 62.801 62.300 0.017 0.000 0.975 29 V CB -1.088 30.753 31.823 0.030 0.000 1.067 29 V HN 0.614 8.824 8.190 0.034 0.000 0.485 30 L N 7.522 128.743 121.223 -0.002 0.000 2.007 30 L HA -0.170 4.171 4.340 0.002 0.000 0.205 30 L C 0.368 177.232 176.870 -0.010 0.000 1.073 30 L CA 1.729 56.566 54.840 -0.005 0.000 0.744 30 L CB 0.267 42.319 42.059 -0.012 0.000 0.898 30 L HN -0.115 8.108 8.230 -0.011 0.000 0.435 31 S N -5.637 110.051 115.700 -0.019 0.000 2.732 31 S HA 0.102 4.567 4.470 -0.008 0.000 0.293 31 S C 1.314 175.902 174.600 -0.021 0.000 1.159 31 S CA -1.764 56.426 58.200 -0.016 0.000 0.847 31 S CB 1.660 64.849 63.200 -0.019 0.000 1.169 31 S HN -0.428 7.726 8.310 -0.030 0.137 0.501 32 S N 2.840 118.533 115.700 -0.012 0.000 2.374 32 S HA -0.257 4.305 4.470 0.001 -0.091 0.227 32 S C 0.371 174.951 174.600 -0.032 0.000 1.037 32 S CA 3.365 61.559 58.200 -0.009 0.000 1.024 32 S CB -0.240 62.962 63.200 0.002 0.000 0.861 32 S HN 0.426 8.731 8.310 -0.008 0.000 0.456 33 S N -1.094 114.580 115.700 -0.044 0.000 2.663 33 S HA 0.136 4.544 4.470 -0.103 0.000 0.243 33 S C -1.931 172.610 174.600 -0.099 0.000 1.009 33 S CA -0.078 58.077 58.200 -0.075 0.000 0.988 33 S CB 0.692 63.865 63.200 -0.045 0.000 0.896 33 S HN -0.163 8.117 8.310 -0.033 0.010 0.502 34 E N 0.706 120.854 120.200 -0.086 0.000 2.234 34 E HA 0.871 5.362 4.350 -0.111 -0.207 0.266 34 E C -1.465 175.082 176.600 -0.088 0.000 0.877 34 E CA -1.537 54.810 56.400 -0.088 0.000 0.758 34 E CB 3.727 33.394 29.700 -0.055 0.000 1.170 34 E HN -0.609 7.495 8.360 -0.067 0.216 0.415 35 I N 3.652 124.157 120.570 -0.109 0.000 2.775 35 I HA 0.378 4.729 4.170 -0.044 -0.207 0.295 35 I C -2.316 173.756 176.117 -0.075 0.000 1.287 35 I CA -0.611 60.639 61.300 -0.083 0.000 1.029 35 I CB 4.872 42.806 38.000 -0.111 0.000 1.282 35 I HN 0.239 8.371 8.210 -0.131 0.000 0.426 36 S N 2.969 118.656 115.700 -0.022 0.000 2.509 36 S HA 0.631 5.189 4.470 -0.107 -0.152 0.297 36 S C -1.223 173.369 174.600 -0.015 0.000 1.118 36 S CA -2.091 56.075 58.200 -0.056 0.000 1.074 36 S CB 1.830 65.025 63.200 -0.009 0.000 1.038 36 S HN 0.829 9.044 8.310 0.016 0.105 0.498 37 V N 6.980 126.843 119.914 -0.086 0.000 2.349 37 V HA 0.321 4.548 4.120 0.179 0.000 0.284 37 V C -1.065 175.045 176.094 0.027 0.000 1.014 37 V CA -1.193 61.167 62.300 0.101 0.000 0.826 37 V CB 0.077 32.035 31.823 0.224 0.000 1.009 37 V HN 0.527 8.511 8.190 -0.154 0.114 0.431 38 H N 7.849 126.984 119.070 0.109 0.000 2.544 38 H HA 0.463 4.897 4.556 -0.393 -0.114 0.342 38 H C -0.516 174.915 175.328 0.171 0.000 1.185 38 H CA -1.321 54.682 56.048 -0.075 0.000 1.264 38 H CB 2.947 32.639 29.762 -0.115 0.000 1.607 38 H HN 0.254 8.775 8.280 0.402 0.000 0.550 39 W N -3.475 117.878 121.300 0.089 0.000 3.161 39 W HA 0.322 5.019 4.660 0.062 0.000 0.314 39 W C -2.764 173.772 176.519 0.029 0.000 1.245 39 W CA -0.786 56.578 57.345 0.033 0.000 1.191 39 W CB 1.548 30.991 29.460 -0.028 0.000 1.392 39 W HN 0.030 7.947 8.180 -0.439 0.000 0.568 40 E N 1.235 121.623 120.200 0.313 0.000 2.229 40 E HA 0.152 4.593 4.350 0.153 0.000 0.283 40 E C -0.312 176.519 176.600 0.386 0.000 1.030 40 E CA -1.708 54.837 56.400 0.241 0.000 0.836 40 E CB 2.397 32.209 29.700 0.188 0.000 1.068 40 E HN -0.066 8.506 8.360 0.353 0.000 0.401 41 H N 5.235 124.435 119.070 0.216 0.000 3.070 41 H HA -0.252 4.471 4.556 0.279 0.000 0.313 41 H C 0.755 176.226 175.328 0.238 0.000 0.997 41 H CA 0.220 56.387 56.048 0.198 0.000 1.438 41 H CB 0.256 30.034 29.762 0.026 0.000 1.455 41 H HN 0.275 8.683 8.280 0.214 0.000 0.575 42 V N 1.713 121.869 119.914 0.404 0.000 2.963 42 V HA -0.013 4.240 4.120 0.221 0.000 0.306 42 V C 0.598 176.792 176.094 0.168 0.000 1.077 42 V CA -0.235 62.212 62.300 0.244 0.000 1.124 42 V CB 0.772 32.709 31.823 0.190 0.000 0.987 42 V HN -0.443 8.075 8.190 0.547 0.000 0.487 43 L N -4.947 116.349 121.223 0.121 0.000 2.549 43 L HA -0.034 4.367 4.340 0.101 0.000 0.229 43 L C 0.299 177.204 176.870 0.059 0.000 1.158 43 L CA 1.330 56.223 54.840 0.089 0.000 0.842 43 L CB -0.486 41.615 42.059 0.071 0.000 0.952 43 L HN 0.079 8.379 8.230 0.116 0.000 0.452 44 E N -0.400 119.829 120.200 0.048 0.000 2.044 44 E HA 0.053 4.410 4.350 0.012 0.000 0.282 44 E C -0.318 176.277 176.600 -0.008 0.000 1.031 44 E CA -0.575 55.833 56.400 0.012 0.000 0.824 44 E CB -0.218 29.478 29.700 -0.006 0.000 1.076 44 E HN -0.450 7.862 8.360 0.066 0.087 0.395 45 K N 4.194 124.589 120.400 -0.007 0.000 2.551 45 K HA -0.145 4.154 4.320 -0.035 0.000 0.192 45 K C 0.551 177.125 176.600 -0.044 0.000 1.027 45 K CA 0.114 56.386 56.287 -0.024 0.000 1.059 45 K CB -0.458 32.038 32.500 -0.006 0.000 0.831 45 K HN 0.500 8.752 8.250 0.003 0.000 0.508 46 I N -8.405 112.136 120.570 -0.049 0.000 2.876 46 I HA -0.023 4.119 4.170 -0.047 0.000 0.264 46 I C 0.016 176.079 176.117 -0.090 0.000 1.204 46 I CA 0.261 61.528 61.300 -0.057 0.000 1.485 46 I CB -0.100 37.873 38.000 -0.045 0.000 1.103 46 I HN -0.771 7.311 8.210 -0.040 0.104 0.446 47 V N -1.582 118.254 119.914 -0.130 0.000 2.557 47 V HA -0.230 3.776 4.120 -0.190 0.000 0.301 47 V C 0.643 176.613 176.094 -0.207 0.000 1.026 47 V CA -0.313 61.859 62.300 -0.213 0.000 1.137 47 V CB 0.364 31.972 31.823 -0.358 0.000 0.917 47 V HN -0.872 7.220 8.190 -0.114 0.030 0.484 48 E N 6.679 126.770 120.200 -0.181 0.000 2.046 48 E HA -0.135 4.158 4.350 -0.096 0.000 0.190 48 E C 0.375 176.893 176.600 -0.137 0.000 0.982 48 E CA 2.701 59.025 56.400 -0.127 0.000 0.800 48 E CB 0.758 30.404 29.700 -0.090 0.000 0.756 48 E HN -0.005 8.248 8.360 -0.178 0.000 0.449 49 S N -4.113 111.461 115.700 -0.211 0.000 2.727 49 S HA 0.297 4.805 4.470 -0.055 -0.072 0.278 49 S C -2.249 172.141 174.600 -0.350 0.000 1.186 49 S CA -0.573 57.538 58.200 -0.148 0.000 0.836 49 S CB 3.413 66.611 63.200 -0.004 0.000 1.186 49 S HN -0.718 7.442 8.310 -0.249 0.000 0.499 50 Y N -1.459 118.803 120.300 -0.064 0.000 2.328 50 Y HA 0.160 4.688 4.550 -0.237 -0.120 0.336 50 Y C -0.895 174.879 175.900 -0.211 0.000 0.960 50 Y CA -0.973 56.982 58.100 -0.242 0.000 1.134 50 Y CB 1.590 39.701 38.460 -0.582 0.000 1.166 50 Y HN -0.195 8.259 8.280 0.291 0.000 0.464 51 Q N 2.718 122.474 119.800 -0.073 0.000 2.349 51 Q HA 0.247 4.742 4.340 0.009 -0.149 0.254 51 Q C -0.952 175.032 176.000 -0.027 0.000 0.980 51 Q CA -0.681 55.105 55.803 -0.029 0.000 0.924 51 Q CB 1.107 29.828 28.738 -0.028 0.000 1.209 51 Q HN 0.567 8.769 8.270 -0.113 0.000 0.445 52 I N 7.170 127.759 120.570 0.031 0.000 2.310 52 I HA 0.381 4.808 4.170 0.045 -0.230 0.287 52 I C -0.401 175.863 176.117 0.245 0.000 1.073 52 I CA -0.943 60.411 61.300 0.091 0.000 1.216 52 I CB -0.213 37.843 38.000 0.093 0.000 1.415 52 I HN 0.642 8.773 8.210 0.061 0.116 0.480 53 R N 8.030 128.691 120.500 0.270 0.000 2.490 53 R HA 0.287 4.988 4.340 0.316 -0.171 0.278 53 R C -1.241 175.433 176.300 0.623 0.000 1.069 53 R CA -0.635 55.691 56.100 0.377 0.000 1.080 53 R CB 1.902 32.365 30.300 0.273 0.000 1.030 53 R HN -0.034 8.361 8.270 0.209 0.000 0.491 54 Y N -2.557 118.043 120.300 0.499 0.000 2.442 54 Y HA 0.839 5.846 4.550 0.347 -0.248 0.330 54 Y C -2.646 173.656 175.900 0.670 0.000 1.100 54 Y CA -2.779 55.598 58.100 0.462 0.000 1.034 54 Y CB 2.711 41.287 38.460 0.194 0.000 1.285 54 Y HN -0.457 7.977 8.280 0.257 0.000 0.440 55 W N -1.105 120.356 121.300 0.267 0.000 3.066 55 W HA 0.380 5.130 4.660 0.150 0.000 0.330 55 W C -3.176 173.242 176.519 -0.168 0.000 1.253 55 W CA -1.470 55.933 57.345 0.096 0.000 1.187 55 W CB 2.109 31.542 29.460 -0.044 0.000 1.434 55 W HN -0.168 8.031 8.180 0.032 0.000 0.572 56 A N -1.030 121.468 122.820 -0.536 0.000 2.332 56 A HA 0.433 4.022 4.320 -1.566 -0.209 0.258 56 A C 0.495 177.650 177.584 -0.714 0.000 1.087 56 A CA -1.218 50.140 52.037 -1.132 0.000 0.802 56 A CB 0.805 18.963 19.000 -1.404 0.000 1.042 56 A HN -0.172 8.053 8.150 -0.198 -0.194 0.489 57 A N 2.021 124.462 122.820 -0.632 0.000 1.948 57 A HA -0.408 3.998 4.320 0.143 0.000 0.220 57 A C 1.064 178.648 177.584 -0.001 0.000 1.177 57 A CA 2.871 54.814 52.037 -0.158 0.000 0.636 57 A CB -0.345 18.565 19.000 -0.149 0.000 0.815 57 A HN 0.215 7.905 8.150 -0.766 0.000 0.449 58 H N -3.680 115.410 119.070 0.034 0.000 2.363 58 H HA -0.168 4.432 4.556 0.073 0.000 0.301 58 H C -0.227 175.174 175.328 0.122 0.000 1.074 58 H CA 1.209 57.295 56.048 0.063 0.000 1.354 58 H CB -0.538 29.231 29.762 0.011 0.000 1.397 58 H HN -0.115 7.766 8.280 -0.642 0.013 0.516 59 D N 0.747 121.127 120.400 -0.034 0.000 2.370 59 D HA -0.068 4.694 4.640 0.203 0.000 0.235 59 D C -0.803 175.621 176.300 0.206 0.000 1.228 59 D CA 1.097 55.199 54.000 0.170 0.000 0.884 59 D CB 1.110 42.009 40.800 0.165 0.000 1.201 59 D HN -0.206 7.621 8.370 -0.787 0.071 0.456 60 K N -1.313 119.078 120.400 -0.015 0.000 2.208 60 K HA 0.204 4.468 4.320 -0.092 0.000 0.247 60 K C 0.959 177.184 176.600 -0.625 0.000 0.953 60 K CA -1.094 55.076 56.287 -0.194 0.000 0.837 60 K CB 1.877 34.304 32.500 -0.122 0.000 1.131 60 K HN 0.023 8.259 8.250 -0.023 0.000 0.431 61 E N 4.209 123.948 120.200 -0.769 0.000 2.209 61 E HA -0.447 2.717 4.350 -1.976 0.000 0.196 61 E C 1.299 177.525 176.600 -0.623 0.000 0.993 61 E CA 3.029 58.793 56.400 -1.060 0.000 0.819 61 E CB -0.958 28.333 29.700 -0.681 0.000 0.745 61 E HN 0.708 8.783 8.360 -0.476 0.000 0.477 62 E N -3.008 116.962 120.200 -0.384 0.000 2.208 62 E HA -0.188 4.022 4.350 -0.233 0.000 0.193 62 E C 0.205 176.675 176.600 -0.217 0.000 0.988 62 E CA 1.393 57.646 56.400 -0.246 0.000 0.828 62 E CB -0.432 29.169 29.700 -0.164 0.000 0.763 62 E HN 0.023 8.143 8.360 -0.344 0.034 0.478 63 A N -0.769 121.911 122.820 -0.234 0.000 2.423 63 A HA 0.147 4.394 4.320 -0.121 0.000 0.246 63 A C -0.734 176.747 177.584 -0.172 0.000 1.278 63 A CA -0.585 51.359 52.037 -0.154 0.000 0.903 63 A CB 0.390 19.340 19.000 -0.084 0.000 0.997 63 A HN -0.353 7.477 8.150 -0.286 0.149 0.510 64 A N -0.313 122.324 122.820 -0.305 0.000 2.409 64 A HA -0.064 4.209 4.320 -0.077 0.000 0.262 64 A C -0.568 176.898 177.584 -0.198 0.000 1.113 64 A CA -0.536 51.355 52.037 -0.243 0.000 0.790 64 A CB 0.855 19.539 19.000 -0.528 0.000 1.046 64 A HN -0.838 6.866 8.150 -0.415 0.196 0.496 65 N N 3.348 121.873 118.700 -0.292 0.000 2.231 65 N HA -0.170 4.475 4.740 -0.158 0.000 0.223 65 N C -0.679 174.766 175.510 -0.109 0.000 1.329 65 N CA 1.389 54.264 53.050 -0.292 0.000 0.889 65 N CB 1.252 39.364 38.487 -0.624 0.000 1.125 65 N HN -0.237 7.920 8.380 -0.373 0.000 0.447 66 R N -1.478 119.042 120.500 0.033 0.000 2.533 66 R HA 0.141 4.561 4.340 0.133 0.000 0.288 66 R C -1.459 174.941 176.300 0.168 0.000 1.039 66 R CA -0.728 55.434 56.100 0.103 0.000 0.909 66 R CB 2.857 33.178 30.300 0.035 0.000 1.195 66 R HN 0.205 8.501 8.270 0.043 0.000 0.438 67 V N 3.346 123.375 119.914 0.191 0.000 2.325 67 V HA 0.241 4.449 4.120 0.146 0.000 0.280 67 V C -1.798 174.364 176.094 0.114 0.000 1.016 67 V CA -0.660 61.736 62.300 0.161 0.000 0.818 67 V CB 1.357 33.282 31.823 0.171 0.000 1.019 67 V HN 0.152 8.458 8.190 0.194 0.000 0.434 68 Q N 9.062 128.916 119.800 0.091 0.000 2.390 68 Q HA 0.340 4.932 4.340 0.077 -0.206 0.249 68 Q C -0.726 175.337 176.000 0.105 0.000 0.996 68 Q CA -0.906 54.945 55.803 0.079 0.000 0.899 68 Q CB 0.564 29.329 28.738 0.044 0.000 1.216 68 Q HN 0.401 8.722 8.270 0.086 0.000 0.465 69 V N 3.920 123.931 119.914 0.162 0.000 2.769 69 V HA 0.515 4.715 4.120 0.132 0.000 0.312 69 V C -0.605 175.617 176.094 0.213 0.000 1.058 69 V CA -3.614 58.798 62.300 0.186 0.000 0.952 69 V CB 2.279 34.247 31.823 0.241 0.000 1.019 69 V HN 0.000 8.303 8.190 0.189 0.000 0.445 70 T N 0.561 115.209 114.554 0.157 0.000 2.923 70 T HA -0.294 4.117 4.350 0.102 0.000 0.304 70 T C 1.622 176.455 174.700 0.223 0.000 1.044 70 T CA 0.782 62.965 62.100 0.138 0.000 1.141 70 T CB -0.127 68.797 68.868 0.093 0.000 1.023 70 T HN 0.228 8.543 8.240 0.125 0.000 0.533 71 S N 3.998 119.811 115.700 0.189 0.000 2.493 71 S HA -0.432 4.457 4.470 0.699 0.000 0.243 71 S C 0.770 175.435 174.600 0.108 0.000 0.991 71 S CA 2.484 60.854 58.200 0.282 0.000 0.957 71 S CB -0.263 62.963 63.200 0.043 0.000 0.756 71 S HN 0.083 8.453 8.310 0.100 0.000 0.521 72 Q N -1.263 118.586 119.800 0.081 0.000 2.187 72 Q HA -0.130 4.219 4.340 0.016 0.000 0.199 72 Q C -0.096 175.963 176.000 0.099 0.000 0.957 72 Q CA 1.690 57.531 55.803 0.063 0.000 0.857 72 Q CB 0.183 28.963 28.738 0.071 0.000 0.929 72 Q HN 0.136 8.385 8.270 0.099 0.080 0.453 73 E N 0.014 120.279 120.200 0.108 0.000 2.161 73 E HA -0.177 4.193 4.350 0.033 0.000 0.263 73 E C -0.376 176.120 176.600 -0.173 0.000 1.185 73 E CA -0.369 56.048 56.400 0.028 0.000 0.938 73 E CB -1.028 28.705 29.700 0.055 0.000 1.023 73 E HN -0.457 7.878 8.360 0.143 0.111 0.433 74 Y N 2.500 122.601 120.300 -0.330 0.000 2.465 74 Y HA -0.347 3.700 4.550 -0.837 0.000 0.289 74 Y C -0.247 174.818 175.900 -1.392 0.000 1.150 74 Y CA 3.141 60.767 58.100 -0.789 0.000 1.293 74 Y CB 0.623 38.708 38.460 -0.625 0.000 0.977 74 Y HN -0.307 8.013 8.280 0.067 0.000 0.556 75 S N -7.158 107.982 115.700 -0.933 0.000 2.671 75 S HA 0.610 4.154 4.470 -1.728 -0.112 0.277 75 S C -1.719 172.583 174.600 -0.497 0.000 1.165 75 S CA -1.616 55.956 58.200 -1.047 0.000 0.822 75 S CB 4.176 66.835 63.200 -0.901 0.000 1.150 75 S HN -0.918 7.022 8.310 -0.516 0.060 0.479 76 A N -2.287 120.415 122.820 -0.197 0.000 2.483 76 A HA 0.465 4.791 4.320 0.010 0.000 0.286 76 A C -2.153 175.391 177.584 -0.067 0.000 1.207 76 A CA -1.478 50.577 52.037 0.029 0.000 0.764 76 A CB 2.680 21.851 19.000 0.285 0.000 1.341 76 A HN 0.705 8.595 8.150 -0.228 0.123 0.428 77 R N -0.528 119.947 120.500 -0.042 0.000 2.686 77 R HA 0.754 5.183 4.340 -0.101 -0.150 0.283 77 R C -1.245 174.982 176.300 -0.122 0.000 0.978 77 R CA -0.722 55.328 56.100 -0.084 0.000 0.897 77 R CB 3.035 33.293 30.300 -0.070 0.000 1.192 77 R HN 0.149 8.418 8.270 -0.002 0.000 0.457 78 L N 4.046 125.155 121.223 -0.190 0.000 2.346 78 L HA 0.372 4.498 4.340 -0.358 0.000 0.276 78 L C -1.642 175.073 176.870 -0.258 0.000 1.006 78 L CA -0.633 54.004 54.840 -0.339 0.000 0.817 78 L CB 2.636 44.370 42.059 -0.543 0.000 1.272 78 L HN 0.862 8.893 8.230 -0.163 0.101 0.421 79 E N -0.086 119.975 120.200 -0.232 0.000 2.433 79 E HA 0.707 5.212 4.350 -0.135 -0.235 0.273 79 E C -0.910 175.642 176.600 -0.081 0.000 0.950 79 E CA -1.627 54.696 56.400 -0.129 0.000 0.796 79 E CB 4.256 33.916 29.700 -0.066 0.000 1.330 79 E HN 0.141 8.342 8.360 -0.265 0.000 0.455 80 N N -2.958 115.719 118.700 -0.040 0.000 2.780 80 N HA -0.397 4.350 4.740 0.012 0.000 0.247 80 N C -0.791 174.726 175.510 0.012 0.000 1.076 80 N CA 0.858 53.915 53.050 0.011 0.000 0.688 80 N CB -1.600 36.922 38.487 0.059 0.000 0.957 80 N HN 0.287 8.640 8.380 -0.045 0.000 0.551 81 L N -3.303 117.876 121.223 -0.072 0.000 2.347 81 L HA 0.254 4.523 4.340 -0.118 0.000 0.268 81 L C -0.439 176.421 176.870 -0.016 0.000 1.019 81 L CA -1.685 53.058 54.840 -0.161 0.000 0.806 81 L CB 2.151 43.947 42.059 -0.437 0.000 1.339 81 L HN -0.612 7.567 8.230 -0.085 0.000 0.463 82 L N -1.828 119.451 121.223 0.094 0.000 2.322 82 L HA 0.387 4.792 4.340 0.108 0.000 0.279 82 L C -1.814 175.127 176.870 0.119 0.000 1.036 82 L CA -2.661 52.280 54.840 0.169 0.000 0.807 82 L CB 0.602 42.825 42.059 0.274 0.000 1.226 82 L HN 0.127 8.408 8.230 0.085 0.000 0.433 83 P HA -0.043 4.475 4.420 0.036 -0.077 0.271 83 P C -0.851 176.480 177.300 0.052 0.000 1.218 83 P CA -0.193 62.936 63.100 0.049 0.000 0.780 83 P CB 0.536 32.258 31.700 0.037 0.000 0.901 84 D N 0.643 121.071 120.400 0.047 0.000 2.704 84 D HA -0.511 4.382 4.640 0.073 -0.209 0.232 84 D C -1.439 174.857 176.300 -0.006 0.000 1.183 84 D CA 1.658 55.687 54.000 0.048 0.000 0.647 84 D CB -0.457 40.377 40.800 0.057 0.000 1.013 84 D HN 0.330 8.556 8.370 0.046 0.171 0.415 85 T N 1.241 115.767 114.554 -0.046 0.000 2.921 85 T HA 0.267 4.495 4.350 -0.204 0.000 0.297 85 T C -1.466 173.007 174.700 -0.379 0.000 1.013 85 T CA -0.533 61.477 62.100 -0.151 0.000 0.990 85 T CB 3.345 72.228 68.868 0.025 0.000 1.023 85 T HN -0.081 8.160 8.240 0.001 0.000 0.447 86 Q N 6.907 126.255 119.800 -0.753 0.000 2.297 86 Q HA 0.235 4.017 4.340 -1.320 -0.234 0.267 86 Q C -1.166 174.323 176.000 -0.852 0.000 1.006 86 Q CA 0.380 55.548 55.803 -1.058 0.000 0.896 86 Q CB 0.862 28.938 28.738 -1.104 0.000 1.186 86 Q HN 0.494 8.384 8.270 -0.634 0.000 0.392 87 Y N 5.354 125.247 120.300 -0.679 0.000 2.326 87 Y HA 0.440 4.841 4.550 -0.591 -0.206 0.329 87 Y C -0.604 174.909 175.900 -0.645 0.000 0.973 87 Y CA -1.762 56.007 58.100 -0.553 0.000 1.162 87 Y CB 3.150 41.457 38.460 -0.256 0.000 1.147 87 Y HN 0.386 8.388 8.280 -0.463 0.000 0.456 88 F N 4.029 123.557 119.950 -0.704 0.000 2.438 88 F HA 0.226 4.637 4.527 -0.439 -0.148 0.360 88 F C -0.227 175.139 175.800 -0.724 0.000 1.118 88 F CA 0.225 57.718 58.000 -0.845 0.000 1.164 88 F CB -0.376 37.813 39.000 -1.351 0.000 1.131 88 F HN 0.536 8.246 8.300 -0.983 0.000 0.527 89 I N 3.560 124.100 120.570 -0.049 0.000 2.676 89 I HA 0.839 5.366 4.170 0.201 -0.236 0.309 89 I C -1.469 174.758 176.117 0.184 0.000 0.990 89 I CA -1.299 60.072 61.300 0.118 0.000 1.168 89 I CB 3.571 41.644 38.000 0.122 0.000 1.343 89 I HN 0.202 8.414 8.210 0.002 0.000 0.482 90 E N 2.620 122.960 120.200 0.234 0.000 2.343 90 E HA 0.368 4.812 4.350 0.156 0.000 0.286 90 E C -2.212 174.453 176.600 0.109 0.000 0.915 90 E CA -0.605 55.908 56.400 0.189 0.000 0.784 90 E CB 4.311 34.159 29.700 0.248 0.000 1.251 90 E HN -0.025 8.492 8.360 0.262 0.000 0.407 91 V N 6.603 126.537 119.914 0.033 0.000 2.347 91 V HA 0.310 4.470 4.120 -0.161 -0.137 0.280 91 V C -0.975 175.048 176.094 -0.120 0.000 1.021 91 V CA -0.749 61.471 62.300 -0.132 0.000 0.847 91 V CB 1.089 32.754 31.823 -0.263 0.000 0.990 91 V HN -0.167 8.062 8.190 0.064 0.000 0.444 92 G N 6.935 115.661 108.800 -0.123 0.000 2.723 92 G HA2 0.427 4.358 3.960 -0.047 0.000 0.295 92 G HA3 0.427 4.356 3.960 -0.052 0.000 0.295 92 G C -2.634 172.197 174.900 -0.116 0.000 1.464 92 G CA -0.849 44.206 45.100 -0.076 0.000 1.012 92 G HN -0.010 8.195 8.290 -0.141 0.000 0.522 93 A N 5.112 127.854 122.820 -0.130 0.000 2.316 93 A HA 0.808 4.932 4.320 -0.572 -0.148 0.284 93 A C -0.923 176.494 177.584 -0.278 0.000 1.115 93 A CA -1.355 50.437 52.037 -0.408 0.000 0.812 93 A CB 1.815 20.429 19.000 -0.644 0.000 1.064 93 A HN 0.419 8.541 8.150 -0.048 0.000 0.489 94 C N -1.721 117.393 119.300 -0.309 0.000 3.289 94 C HA 0.267 4.628 4.460 -0.166 0.000 0.354 94 C C -2.072 172.812 174.990 -0.178 0.000 1.201 94 C CA -1.878 57.026 59.018 -0.190 0.000 1.199 94 C CB 3.016 30.679 27.740 -0.129 0.000 1.511 94 C HN 0.300 8.277 8.230 -0.422 0.000 0.506 95 N N 1.346 119.968 118.700 -0.129 0.000 2.518 95 N HA 0.201 4.922 4.740 -0.116 -0.051 0.284 95 N C -0.148 175.317 175.510 -0.075 0.000 1.230 95 N CA -1.245 51.742 53.050 -0.104 0.000 0.941 95 N CB 0.863 39.295 38.487 -0.091 0.000 1.219 95 N HN -0.358 7.954 8.380 -0.112 0.000 0.560 96 S N -0.657 115.007 115.700 -0.060 0.000 2.507 96 S HA -0.192 4.251 4.470 -0.046 0.000 0.235 96 S C 0.019 174.595 174.600 -0.040 0.000 0.988 96 S CA 2.372 60.545 58.200 -0.046 0.000 0.944 96 S CB -0.053 63.125 63.200 -0.037 0.000 0.762 96 S HN 0.290 8.564 8.310 -0.061 0.000 0.526 97 A N -0.280 122.515 122.820 -0.043 0.000 1.849 97 A HA -0.042 4.260 4.320 -0.031 0.000 0.214 97 A C -0.007 177.555 177.584 -0.037 0.000 1.269 97 A CA 0.656 52.672 52.037 -0.036 0.000 0.605 97 A CB 0.318 19.297 19.000 -0.035 0.000 0.937 97 A HN -0.165 7.985 8.150 -0.050 -0.030 0.461 98 G N -3.817 104.958 108.800 -0.042 0.000 2.448 98 G HA2 0.249 4.187 3.960 -0.036 0.000 0.324 98 G HA3 0.249 4.187 3.960 -0.037 0.000 0.324 98 G C -2.337 172.533 174.900 -0.050 0.000 1.203 98 G CA -1.292 43.784 45.100 -0.041 0.000 0.954 98 G HN 0.060 8.627 8.290 -0.047 -0.305 0.480 99 C N 1.638 120.911 119.300 -0.046 0.000 2.466 99 C HA 0.097 4.520 4.460 -0.062 0.000 0.379 99 C C 0.491 175.452 174.990 -0.049 0.000 1.251 99 C CA -0.757 58.230 59.018 -0.051 0.000 2.263 99 C CB 1.613 29.326 27.740 -0.045 0.000 2.511 99 C HN 0.220 8.427 8.230 -0.039 0.000 0.573 100 G N 4.293 113.059 108.800 -0.057 0.000 2.454 100 G HA2 0.329 4.267 3.960 -0.037 0.000 0.329 100 G HA3 0.329 4.255 3.960 -0.056 0.000 0.329 100 G C -2.377 172.501 174.900 -0.037 0.000 1.177 100 G CA -1.632 43.440 45.100 -0.047 0.000 0.951 100 G HN -0.272 7.977 8.290 -0.068 0.000 0.485 101 P HA 0.234 4.644 4.420 -0.016 0.000 0.271 101 P C -1.731 175.565 177.300 -0.007 0.000 1.216 101 P CA -1.541 61.551 63.100 -0.012 0.000 0.776 101 P CB -0.394 31.304 31.700 -0.003 0.000 0.881 102 P HA 0.079 4.501 4.420 0.003 0.000 0.272 102 P C -0.636 176.682 177.300 0.029 0.000 1.230 102 P CA -0.654 62.453 63.100 0.012 0.000 0.788 102 P CB 0.773 32.486 31.700 0.021 0.000 0.949 103 S N 2.382 118.106 115.700 0.040 0.000 2.661 103 S HA -0.061 4.440 4.470 0.052 0.000 0.265 103 S C -0.331 174.309 174.600 0.068 0.000 1.225 103 S CA -0.557 57.676 58.200 0.055 0.000 0.986 103 S CB 1.655 64.892 63.200 0.062 0.000 1.008 103 S HN -0.115 8.216 8.310 0.034 0.000 0.565 104 D N -1.023 119.421 120.400 0.074 0.000 2.478 104 D HA -0.154 4.525 4.640 0.065 0.000 0.234 104 D C -0.081 176.276 176.300 0.095 0.000 1.154 104 D CA 1.331 55.376 54.000 0.076 0.000 0.874 104 D CB 0.922 41.767 40.800 0.075 0.000 1.198 104 D HN 0.093 8.507 8.370 0.075 0.000 0.455 105 M N 3.292 122.948 119.600 0.092 0.000 2.156 105 M HA -0.051 4.513 4.480 0.140 0.000 0.345 105 M C -1.001 175.388 176.300 0.149 0.000 1.398 105 M CA 0.531 55.901 55.300 0.117 0.000 1.148 105 M CB 0.305 32.947 32.600 0.069 0.000 1.663 105 M HN -0.066 8.268 8.290 0.075 0.000 0.464 106 I N 6.753 127.425 120.570 0.171 0.000 2.648 106 I HA 0.222 4.488 4.170 0.160 0.000 0.304 106 I C -1.773 174.459 176.117 0.191 0.000 1.009 106 I CA -1.317 60.082 61.300 0.166 0.000 1.114 106 I CB 3.337 41.414 38.000 0.128 0.000 1.293 106 I HN 0.019 8.329 8.210 0.167 0.000 0.449 107 E N 4.523 124.806 120.200 0.140 0.000 2.212 107 E HA 0.360 4.741 4.350 -0.152 -0.121 0.268 107 E C -2.178 174.450 176.600 0.048 0.000 0.902 107 E CA -2.184 54.209 56.400 -0.012 0.000 0.779 107 E CB 2.202 31.874 29.700 -0.047 0.000 1.172 107 E HN 0.068 8.512 8.360 0.139 0.000 0.409 108 A N 2.700 125.505 122.820 -0.025 0.000 2.356 108 A HA 0.411 4.825 4.320 0.155 0.000 0.323 108 A C -2.268 175.368 177.584 0.087 0.000 1.119 108 A CA -1.138 50.948 52.037 0.082 0.000 0.790 108 A CB 3.098 22.115 19.000 0.028 0.000 1.273 108 A HN 0.527 8.452 8.150 -0.198 0.106 0.452 109 F N 0.492 120.416 119.950 -0.042 0.000 2.610 109 F HA 0.328 4.840 4.527 -0.024 0.000 0.355 109 F C 0.205 176.001 175.800 -0.006 0.000 1.140 109 F CA -1.452 56.531 58.000 -0.028 0.000 1.037 109 F CB 2.616 41.593 39.000 -0.039 0.000 1.287 109 F HN 0.278 8.739 8.300 0.267 0.000 0.457 110 T N 2.215 116.810 114.554 0.069 0.000 2.734 110 T HA -0.048 4.323 4.350 0.036 0.000 0.314 110 T C 0.191 174.934 174.700 0.072 0.000 1.057 110 T CA -0.035 62.093 62.100 0.048 0.000 1.047 110 T CB 1.288 70.164 68.868 0.013 0.000 0.991 110 T HN -0.225 8.014 8.240 -0.001 0.000 0.540 111 K N 0.383 120.810 120.400 0.045 0.000 2.148 111 K HA 0.144 4.500 4.320 0.061 0.000 0.239 111 K C 0.324 176.948 176.600 0.039 0.000 1.018 111 K CA -1.338 54.976 56.287 0.045 0.000 0.923 111 K CB 1.179 33.696 32.500 0.028 0.000 1.117 111 K HN 0.279 8.544 8.250 0.026 0.000 0.477 112 K N 0.330 120.752 120.400 0.036 0.000 2.339 112 K HA -0.111 4.230 4.320 0.035 0.000 0.286 112 K C -0.541 176.072 176.600 0.023 0.000 1.050 112 K CA 0.220 56.526 56.287 0.031 0.000 0.956 112 K CB 0.251 32.769 32.500 0.029 0.000 0.990 112 K HN 0.286 8.557 8.250 0.036 0.000 0.475 113 A N 3.794 126.627 122.820 0.022 0.000 2.404 113 A HA 0.013 4.341 4.320 0.014 0.000 0.273 113 A C -0.179 177.413 177.584 0.015 0.000 1.144 113 A CA 0.162 52.210 52.037 0.017 0.000 0.806 113 A CB -0.031 18.980 19.000 0.018 0.000 1.080 113 A HN 0.246 8.411 8.150 0.026 0.000 0.509 114 S N 2.801 118.508 115.700 0.011 0.000 2.672 114 S HA 0.157 4.634 4.470 0.011 0.000 0.276 114 S C -0.370 174.235 174.600 0.009 0.000 1.207 114 S CA -0.009 58.197 58.200 0.010 0.000 1.002 114 S CB 1.189 64.394 63.200 0.008 0.000 0.998 114 S HN 0.286 8.602 8.310 0.010 0.000 0.542 115 G N 1.385 110.190 108.800 0.008 0.000 2.921 115 G HA2 0.436 4.400 3.960 0.007 0.000 0.291 115 G HA3 0.436 4.400 3.960 0.008 0.000 0.291 115 G C -2.177 172.727 174.900 0.006 0.000 1.370 115 G CA -0.716 44.388 45.100 0.007 0.000 0.847 115 G HN -0.036 8.259 8.290 0.008 0.000 0.532 116 P HA 0.027 4.449 4.420 0.004 0.000 0.234 116 P C -0.800 176.503 177.300 0.005 0.000 1.167 116 P CA -0.119 62.984 63.100 0.005 0.000 0.763 116 P CB 0.358 32.060 31.700 0.005 0.000 0.835 117 S N -0.182 115.521 115.700 0.005 0.000 3.225 117 S HA -0.203 4.270 4.470 0.005 0.000 0.378 117 S C 0.160 174.763 174.600 0.005 0.000 1.190 117 S CA 1.017 59.221 58.200 0.005 0.000 1.104 117 S CB 0.458 63.662 63.200 0.006 0.000 0.795 117 S HN -0.303 7.930 8.310 0.006 0.080 0.517 118 S N 4.548 120.250 115.700 0.004 0.000 2.412 118 S HA 0.021 4.493 4.470 0.003 0.000 0.223 118 S C 0.843 175.445 174.600 0.003 0.000 1.048 118 S CA 0.787 58.989 58.200 0.003 0.000 0.954 118 S CB 0.348 63.549 63.200 0.003 0.000 0.840 118 S HN 0.319 8.632 8.310 0.004 0.000 0.503 119 G N 0.000 108.802 108.800 0.004 0.000 5.446 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 119 G CA 0.000 45.102 45.100 0.003 0.000 0.502 119 G HN 0.000 8.292 8.290 0.004 0.000 0.925