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 1ygm_1_A DATA FIRST_RESID 3 DATA SEQUENCE CTFFEKHHRK WDILLEKSTG VMEAMKVTSE EKEQLSTAID RMNEGLDAFI DATA SEQUENCE QLYNESEIDE PLIQLDDDTA ELMKQARDMY GQEKLNEKLN TIIKQILSIS DATA SEQUENCE VSEEGEKELV PR 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 3 C HA 0.000 4.505 4.460 0.075 0.000 0.325 3 C C 0.000 175.044 174.990 0.091 0.000 1.270 3 C CA 0.000 59.090 59.018 0.121 0.000 1.963 3 C CB 0.000 27.815 27.740 0.125 0.000 2.134 4 T N 1.981 116.605 114.554 0.117 0.000 3.060 4 T HA 0.088 4.438 4.350 0.000 0.000 0.249 4 T C 0.096 174.788 174.700 -0.014 0.000 1.079 4 T CA 2.475 64.593 62.100 0.029 0.000 1.013 4 T CB 0.209 69.077 68.868 0.001 0.000 0.975 4 T HN -0.041 8.303 8.240 0.173 0.000 0.518 5 F N -1.356 118.638 119.950 0.073 0.000 2.478 5 F HA 0.184 4.757 4.527 0.077 0.000 0.260 5 F C 0.298 176.184 175.800 0.144 0.000 0.974 5 F CA 1.040 59.102 58.000 0.103 0.000 1.075 5 F CB 0.598 39.671 39.000 0.123 0.000 1.165 5 F HN -0.393 8.149 8.300 0.347 -0.033 0.692 6 F N -1.210 118.905 119.950 0.274 0.000 2.423 6 F HA 0.214 4.814 4.527 0.122 0.000 0.269 6 F C -0.389 175.466 175.800 0.092 0.000 0.880 6 F CA 0.285 58.373 58.000 0.146 0.000 1.134 6 F CB 0.268 39.341 39.000 0.123 0.000 1.143 6 F HN -0.602 8.032 8.300 0.556 0.000 0.802 7 E N -0.563 119.923 120.200 0.477 0.000 2.521 7 E HA -0.195 4.390 4.350 0.392 0.000 0.269 7 E C -0.489 176.114 176.600 0.006 0.000 1.182 7 E CA 0.994 57.572 56.400 0.297 0.000 1.053 7 E CB 0.163 30.066 29.700 0.338 0.000 1.013 7 E HN -0.127 8.582 8.360 0.583 0.000 0.470 8 K N -1.417 118.858 120.400 -0.209 0.000 2.506 8 K HA 0.149 4.373 4.320 -0.159 0.000 0.237 8 K C 1.677 178.127 176.600 -0.250 0.000 1.276 8 K CA 1.482 57.579 56.287 -0.316 0.000 0.753 8 K CB 1.558 33.757 32.500 -0.503 0.000 1.627 8 K HN 0.437 8.485 8.250 -0.337 0.000 0.397 9 H N -4.820 114.104 119.070 -0.243 0.000 2.582 9 H HA 0.114 4.681 4.556 0.018 0.000 0.269 9 H C 0.503 175.873 175.328 0.070 0.000 0.962 9 H CA 1.725 57.711 56.048 -0.104 0.000 1.230 9 H CB -0.296 29.367 29.762 -0.165 0.000 1.445 9 H HN 0.118 7.384 8.280 -1.690 0.000 0.528 10 H N -0.244 118.879 119.070 0.088 0.000 2.457 10 H HA -0.191 4.001 4.556 -0.607 0.000 0.297 10 H C 1.300 176.859 175.328 0.384 0.000 1.092 10 H CA 3.065 59.128 56.048 0.025 0.000 1.309 10 H CB -0.157 29.624 29.762 0.031 0.000 1.382 10 H HN 0.344 8.100 8.280 -0.874 0.000 0.535 11 R N -4.436 116.278 120.500 0.357 0.000 2.543 11 R HA 0.111 4.744 4.340 0.315 -0.105 0.323 11 R C -0.314 176.122 176.300 0.227 0.000 1.002 11 R CA -0.517 55.754 56.100 0.285 0.000 1.106 11 R CB 0.605 31.041 30.300 0.227 0.000 1.280 11 R HN -0.177 8.203 8.270 0.225 0.026 0.549 12 K N -0.220 120.339 120.400 0.266 0.000 2.190 12 K HA -0.005 4.403 4.320 0.147 0.000 0.202 12 K C 0.454 177.185 176.600 0.219 0.000 1.045 12 K CA 1.823 58.232 56.287 0.202 0.000 0.976 12 K CB 0.699 33.306 32.500 0.179 0.000 0.849 12 K HN -0.115 8.118 8.250 0.359 0.233 0.468 13 W N -0.287 120.997 121.300 -0.027 0.000 2.325 13 W HA -0.459 4.077 4.660 -0.205 0.000 0.299 13 W C 1.023 177.409 176.519 -0.222 0.000 1.215 13 W CA 4.907 62.074 57.345 -0.296 0.000 1.244 13 W CB -0.259 28.581 29.460 -1.033 0.000 1.140 13 W HN 0.035 8.487 8.180 0.454 0.000 0.523 14 D N -4.462 115.946 120.400 0.012 0.000 2.234 14 D HA -0.279 4.263 4.640 -0.163 0.000 0.205 14 D C 1.755 178.053 176.300 -0.004 0.000 0.962 14 D CA 2.524 56.498 54.000 -0.043 0.000 0.855 14 D CB -0.760 40.063 40.800 0.038 0.000 0.951 14 D HN 0.092 8.535 8.370 0.128 0.004 0.500 15 I N 0.460 121.061 120.570 0.051 0.000 2.500 15 I HA -0.263 3.930 4.170 0.039 0.000 0.252 15 I C 1.271 177.405 176.117 0.028 0.000 1.142 15 I CA 1.727 63.056 61.300 0.049 0.000 1.451 15 I CB 0.449 38.493 38.000 0.073 0.000 1.093 15 I HN -0.445 7.642 8.210 0.095 0.180 0.430 16 L N -0.433 120.812 121.223 0.036 0.000 2.179 16 L HA -0.132 4.225 4.340 0.028 0.000 0.208 16 L C 1.627 178.479 176.870 -0.030 0.000 1.096 16 L CA 3.166 58.023 54.840 0.027 0.000 0.779 16 L CB -0.489 41.622 42.059 0.087 0.000 0.922 16 L HN 0.431 8.507 8.230 0.063 0.192 0.443 17 L N -3.106 118.063 121.223 -0.091 0.000 2.446 17 L HA -0.077 4.188 4.340 -0.124 0.000 0.219 17 L C 0.569 177.388 176.870 -0.086 0.000 1.116 17 L CA 2.214 56.969 54.840 -0.141 0.000 0.844 17 L CB 0.325 42.214 42.059 -0.284 0.000 0.970 17 L HN -0.217 7.845 8.230 -0.098 0.109 0.457 18 E N -1.851 118.318 120.200 -0.052 0.000 2.415 18 E HA -0.102 4.228 4.350 -0.034 0.000 0.197 18 E C 1.323 177.917 176.600 -0.010 0.000 1.007 18 E CA 1.706 58.090 56.400 -0.026 0.000 0.890 18 E CB 0.074 29.770 29.700 -0.008 0.000 0.891 18 E HN 0.090 8.188 8.360 -0.041 0.238 0.496 19 K N -1.759 118.637 120.400 -0.007 0.000 2.287 19 K HA 0.014 4.336 4.320 0.004 0.000 0.199 19 K C 0.407 177.005 176.600 -0.004 0.000 1.061 19 K CA 1.340 57.628 56.287 0.001 0.000 0.976 19 K CB 0.544 33.050 32.500 0.010 0.000 0.898 19 K HN -0.237 7.824 8.250 -0.011 0.182 0.492 20 S N -3.419 112.273 115.700 -0.012 0.000 2.344 20 S HA -0.256 4.378 4.470 -0.009 -0.169 0.217 20 S C 0.213 174.803 174.600 -0.016 0.000 1.033 20 S CA 2.840 61.031 58.200 -0.015 0.000 1.017 20 S CB 0.844 64.031 63.200 -0.022 0.000 0.941 20 S HN -0.217 7.963 8.310 -0.017 0.119 0.430 21 T N -3.507 111.034 114.554 -0.023 0.000 3.374 21 T HA 0.137 4.486 4.350 -0.002 0.000 0.267 21 T C -0.945 173.749 174.700 -0.011 0.000 0.996 21 T CA -0.739 61.354 62.100 -0.013 0.000 0.977 21 T CB 0.767 69.624 68.868 -0.019 0.000 1.149 21 T HN -0.731 7.488 8.240 -0.035 0.000 0.517 22 G N -0.412 108.383 108.800 -0.009 0.000 3.342 22 G HA2 0.192 4.148 3.960 -0.006 0.000 0.252 22 G HA3 0.192 4.218 3.960 -0.011 -0.073 0.252 22 G C -0.759 174.144 174.900 0.004 0.000 1.011 22 G CA 0.117 45.213 45.100 -0.006 0.000 0.869 22 G HN 0.019 8.249 8.290 -0.008 0.055 0.514 23 V N -3.565 116.354 119.914 0.007 0.000 3.159 23 V HA 0.222 4.349 4.120 0.012 0.000 0.234 23 V C 0.193 176.297 176.094 0.017 0.000 1.313 23 V CA -0.842 61.464 62.300 0.011 0.000 1.271 23 V CB 1.330 33.158 31.823 0.009 0.000 1.053 23 V HN -0.718 7.475 8.190 0.005 0.000 0.476 24 M N -0.684 118.926 119.600 0.016 0.000 2.879 24 M HA -0.462 4.028 4.480 0.017 0.000 0.218 24 M C -1.675 174.632 176.300 0.012 0.000 0.518 24 M CA 1.315 56.628 55.300 0.022 0.000 0.751 24 M CB -1.980 30.648 32.600 0.047 0.000 2.742 24 M HN 0.039 8.335 8.290 0.010 0.000 0.557 25 E N -6.172 114.031 120.200 0.004 0.000 1.474 25 E HA -0.101 4.246 4.350 -0.005 0.000 0.228 25 E C 0.080 176.680 176.600 0.000 0.000 1.061 25 E CA 0.630 57.031 56.400 0.001 0.000 1.329 25 E CB -0.543 29.160 29.700 0.005 0.000 4.423 25 E HN -0.063 8.299 8.360 0.004 0.000 0.784 26 A N -0.404 122.418 122.820 0.004 0.000 2.131 26 A HA -0.144 4.178 4.320 0.003 0.000 0.220 26 A C -0.230 177.356 177.584 0.002 0.000 1.158 26 A CA 2.333 54.373 52.037 0.004 0.000 0.665 26 A CB -0.496 18.508 19.000 0.007 0.000 0.795 26 A HN -0.001 8.153 8.150 0.006 0.000 0.460 27 M N -7.877 111.723 119.600 -0.000 0.000 4.762 27 M HA 0.084 4.563 4.480 -0.002 0.000 0.602 27 M C -1.520 174.776 176.300 -0.007 0.000 2.088 27 M CA -0.140 55.159 55.300 -0.002 0.000 0.521 27 M CB 0.648 33.249 32.600 0.001 0.000 1.516 27 M HN -0.344 7.891 8.290 -0.001 0.055 0.641 28 K N -0.058 120.336 120.400 -0.010 0.000 2.440 28 K HA 0.122 4.718 4.320 -0.021 -0.288 0.207 28 K C -1.305 175.279 176.600 -0.027 0.000 1.112 28 K CA 0.545 56.820 56.287 -0.019 0.000 1.036 28 K CB 1.544 34.034 32.500 -0.017 0.000 0.935 28 K HN -0.198 7.962 8.250 -0.008 0.085 0.564 29 V N -0.005 119.897 119.914 -0.019 0.000 2.699 29 V HA 0.176 4.279 4.120 -0.030 0.000 0.311 29 V C -0.987 175.097 176.094 -0.016 0.000 1.160 29 V CA -0.332 61.955 62.300 -0.021 0.000 1.313 29 V CB -0.740 31.072 31.823 -0.018 0.000 1.553 29 V HN -0.798 7.384 8.190 -0.013 0.000 0.630 30 T N 1.366 115.910 114.554 -0.016 0.000 3.054 30 T HA 0.247 4.591 4.350 -0.010 0.000 0.255 30 T C -0.064 174.628 174.700 -0.013 0.000 1.035 30 T CA 0.298 62.391 62.100 -0.012 0.000 0.941 30 T CB 0.140 69.003 68.868 -0.008 0.000 1.026 30 T HN 0.203 8.385 8.240 -0.019 0.046 0.533 31 S N -2.211 113.479 115.700 -0.018 0.000 4.278 31 S HA -0.090 4.369 4.470 -0.018 0.000 0.102 31 S C -0.307 174.278 174.600 -0.024 0.000 0.902 31 S CA 0.835 59.024 58.200 -0.019 0.000 0.932 31 S CB -0.036 63.156 63.200 -0.014 0.000 0.606 31 S HN -0.098 8.150 8.310 -0.022 0.049 0.761 32 E N -0.262 119.921 120.200 -0.029 0.000 4.120 32 E HA -0.514 3.810 4.350 -0.043 0.000 0.179 32 E C 0.357 176.940 176.600 -0.029 0.000 1.167 32 E CA 3.099 59.477 56.400 -0.037 0.000 2.466 32 E CB -1.649 28.024 29.700 -0.045 0.000 1.740 32 E HN 0.223 8.567 8.360 -0.027 0.000 0.469 33 E N -0.961 119.225 120.200 -0.024 0.000 2.150 33 E HA -0.310 4.029 4.350 -0.019 0.000 0.193 33 E C 1.656 178.249 176.600 -0.013 0.000 0.985 33 E CA 2.636 59.026 56.400 -0.018 0.000 0.814 33 E CB 0.232 29.922 29.700 -0.015 0.000 0.752 33 E HN -0.299 8.003 8.360 -0.024 0.044 0.466 34 K N -3.549 116.843 120.400 -0.012 0.000 2.323 34 K HA -0.124 4.192 4.320 -0.006 0.000 0.197 34 K C 1.517 178.112 176.600 -0.007 0.000 1.043 34 K CA 2.220 58.503 56.287 -0.008 0.000 0.997 34 K CB 0.349 32.845 32.500 -0.007 0.000 0.807 34 K HN -0.851 7.382 8.250 -0.014 0.008 0.497 35 E N -1.858 118.335 120.200 -0.012 0.000 2.358 35 E HA -0.234 4.111 4.350 -0.007 0.000 0.195 35 E C 0.797 177.391 176.600 -0.011 0.000 1.010 35 E CA 2.448 58.841 56.400 -0.012 0.000 0.856 35 E CB -1.118 28.572 29.700 -0.017 0.000 0.795 35 E HN 0.112 8.434 8.360 -0.016 0.028 0.504 36 Q N -2.766 117.027 119.800 -0.011 0.000 2.442 36 Q HA 0.092 4.426 4.340 -0.009 0.000 0.228 36 Q C 1.933 177.932 176.000 -0.002 0.000 0.902 36 Q CA 1.065 56.862 55.803 -0.010 0.000 0.933 36 Q CB 0.844 29.573 28.738 -0.015 0.000 1.071 36 Q HN -0.495 7.622 8.270 -0.013 0.145 0.562 37 L N 0.324 121.546 121.223 -0.002 0.000 2.034 37 L HA -0.096 4.248 4.340 0.005 0.000 0.203 37 L C 1.259 178.133 176.870 0.006 0.000 1.074 37 L CA 2.798 57.639 54.840 0.003 0.000 0.748 37 L CB 0.067 42.126 42.059 0.000 0.000 0.905 37 L HN -0.405 7.822 8.230 -0.005 0.000 0.439 38 S N -1.641 114.061 115.700 0.004 0.000 2.400 38 S HA -0.333 4.141 4.470 0.006 0.000 0.232 38 S C 1.774 176.381 174.600 0.011 0.000 1.025 38 S CA 3.743 61.947 58.200 0.006 0.000 0.993 38 S CB -0.297 62.904 63.200 0.003 0.000 0.808 38 S HN -0.256 7.947 8.310 0.000 0.107 0.478 39 T N -2.981 111.580 114.554 0.011 0.000 3.054 39 T HA -0.031 4.332 4.350 0.022 0.000 0.259 39 T C 0.824 175.541 174.700 0.029 0.000 1.092 39 T CA 1.892 64.003 62.100 0.018 0.000 1.121 39 T CB -0.214 68.660 68.868 0.010 0.000 0.912 39 T HN -0.384 7.842 8.240 0.006 0.017 0.489 40 A N -0.747 122.088 122.820 0.025 0.000 2.169 40 A HA -0.026 4.322 4.320 0.046 0.000 0.212 40 A C 0.460 178.069 177.584 0.041 0.000 1.153 40 A CA 1.984 54.042 52.037 0.035 0.000 0.756 40 A CB -0.121 18.892 19.000 0.023 0.000 0.813 40 A HN -0.584 7.323 8.150 0.016 0.252 0.471 41 I N -9.682 110.906 120.570 0.030 0.000 4.338 41 I HA 0.211 4.451 4.170 0.027 -0.053 0.315 41 I C 1.214 177.343 176.117 0.020 0.000 1.262 41 I CA 0.967 62.281 61.300 0.023 0.000 1.298 41 I CB 1.190 39.198 38.000 0.014 0.000 1.257 41 I HN -0.460 7.604 8.210 0.024 0.159 0.444 42 D N 2.548 122.962 120.400 0.022 0.000 2.321 42 D HA -0.322 4.326 4.640 0.013 0.000 0.194 42 D C 1.566 177.879 176.300 0.022 0.000 1.013 42 D CA 3.643 57.654 54.000 0.020 0.000 0.863 42 D CB -0.225 40.589 40.800 0.023 0.000 1.011 42 D HN 0.506 8.757 8.370 0.022 0.133 0.457 43 R N -4.603 115.921 120.500 0.040 0.000 2.221 43 R HA 0.135 4.485 4.340 0.016 0.000 0.195 43 R C 1.832 178.156 176.300 0.039 0.000 0.956 43 R CA 1.092 57.216 56.100 0.041 0.000 1.064 43 R CB 1.111 31.456 30.300 0.075 0.000 1.049 43 R HN -0.475 7.826 8.270 0.053 0.000 0.534 44 M N -1.034 118.622 119.600 0.093 0.000 2.346 44 M HA -0.340 4.280 4.480 0.233 0.000 0.263 44 M C 1.025 177.353 176.300 0.047 0.000 1.064 44 M CA 2.617 58.002 55.300 0.141 0.000 1.083 44 M CB -0.607 32.088 32.600 0.158 0.000 1.399 44 M HN -0.349 7.997 8.290 0.093 0.000 0.435 45 N N -0.298 118.412 118.700 0.017 0.000 2.014 45 N HA -0.334 4.411 4.740 0.007 0.000 0.194 45 N C 1.728 177.211 175.510 -0.045 0.000 1.083 45 N CA 3.331 56.377 53.050 -0.006 0.000 0.870 45 N CB -0.066 38.417 38.487 -0.007 0.000 1.061 45 N HN -0.524 7.735 8.380 0.022 0.134 0.427 46 E N -0.129 120.036 120.200 -0.060 0.000 2.299 46 E HA -0.047 4.249 4.350 -0.090 0.000 0.193 46 E C 2.614 179.116 176.600 -0.163 0.000 0.998 46 E CA 2.054 58.398 56.400 -0.094 0.000 0.851 46 E CB -0.210 29.445 29.700 -0.075 0.000 0.795 46 E HN 0.325 8.659 8.360 -0.043 0.000 0.492 47 G N -0.451 108.253 108.800 -0.159 0.000 2.402 47 G HA2 -0.235 3.584 3.960 -0.235 0.000 0.216 47 G HA3 -0.235 3.685 3.960 -0.168 -0.061 0.216 47 G C 0.957 175.525 174.900 -0.554 0.000 1.162 47 G CA 2.267 47.217 45.100 -0.251 0.000 0.777 47 G HN 0.625 8.752 8.290 -0.097 0.104 0.539 48 L N -0.919 120.012 121.223 -0.486 0.000 2.049 48 L HA 0.025 3.272 4.340 -1.823 0.000 0.203 48 L C 1.435 178.038 176.870 -0.445 0.000 1.074 48 L CA 2.858 57.289 54.840 -0.681 0.000 0.749 48 L CB -0.301 41.782 42.059 0.039 0.000 0.907 48 L HN -0.970 6.995 8.230 -0.224 0.130 0.439 49 D N -0.680 119.592 120.400 -0.215 0.000 2.182 49 D HA -0.345 4.243 4.640 -0.087 0.000 0.201 49 D C 1.805 178.005 176.300 -0.167 0.000 0.986 49 D CA 3.457 57.376 54.000 -0.134 0.000 0.847 49 D CB -0.128 40.622 40.800 -0.083 0.000 0.942 49 D HN -0.471 7.803 8.370 -0.160 0.000 0.467 50 A N -0.269 122.409 122.820 -0.237 0.000 1.849 50 A HA -0.242 3.968 4.320 -0.182 0.000 0.214 50 A C 1.242 178.667 177.584 -0.266 0.000 1.269 50 A CA 2.912 54.797 52.037 -0.252 0.000 0.605 50 A CB -0.365 18.441 19.000 -0.323 0.000 0.937 50 A HN 0.027 7.808 8.150 -0.271 0.207 0.461 51 F N -0.106 119.491 119.950 -0.590 0.000 2.141 51 F HA -0.397 3.922 4.527 -0.347 0.000 0.300 51 F C 1.947 177.510 175.800 -0.394 0.000 1.079 51 F CA 2.884 60.537 58.000 -0.579 0.000 1.264 51 F CB 0.160 38.550 39.000 -1.018 0.000 1.011 51 F HN -0.036 7.919 8.300 -0.401 0.104 0.487 52 I N -0.744 119.697 120.570 -0.215 0.000 2.226 52 I HA -0.367 4.017 4.170 0.258 -0.059 0.245 52 I C 1.097 177.274 176.117 0.100 0.000 1.100 52 I CA 3.230 64.544 61.300 0.023 0.000 1.374 52 I CB -0.465 37.521 38.000 -0.023 0.000 1.057 52 I HN 0.569 8.363 8.210 -0.477 0.129 0.413 53 Q N -2.412 117.393 119.800 0.008 0.000 2.500 53 Q HA -0.133 4.232 4.340 0.040 0.000 0.213 53 Q C 0.713 176.741 176.000 0.045 0.000 0.974 53 Q CA 2.077 57.892 55.803 0.019 0.000 0.918 53 Q CB -0.421 28.303 28.738 -0.023 0.000 0.980 53 Q HN 0.152 8.290 8.270 -0.067 0.092 0.505 54 L N -2.519 118.756 121.223 0.087 0.000 2.537 54 L HA 0.044 4.431 4.340 0.079 0.000 0.224 54 L C 0.350 177.375 176.870 0.258 0.000 1.065 54 L CA 1.514 56.443 54.840 0.148 0.000 0.860 54 L CB 1.905 44.052 42.059 0.146 0.000 1.086 54 L HN -0.579 7.562 8.230 0.082 0.138 0.482 55 Y N -2.542 117.783 120.300 0.041 0.000 2.886 55 Y HA 0.011 4.608 4.550 0.077 0.000 0.244 55 Y C 0.593 176.608 175.900 0.192 0.000 1.017 55 Y CA 1.033 59.223 58.100 0.150 0.000 1.389 55 Y CB 1.612 40.304 38.460 0.387 0.000 1.477 55 Y HN 0.195 8.514 8.280 0.420 0.214 0.466 56 N N -2.679 116.298 118.700 0.462 0.000 2.747 56 N HA -0.345 4.578 4.740 0.344 0.024 0.249 56 N C -0.891 174.798 175.510 0.298 0.000 1.107 56 N CA 1.093 54.336 53.050 0.321 0.000 0.707 56 N CB -1.111 37.487 38.487 0.186 0.000 1.054 56 N HN 0.171 8.853 8.380 0.574 0.042 0.555 57 E N -2.572 117.870 120.200 0.402 0.000 2.606 57 E HA 0.045 4.516 4.350 0.202 0.000 0.224 57 E C -1.581 175.181 176.600 0.271 0.000 0.930 57 E CA -0.700 55.872 56.400 0.287 0.000 1.125 57 E CB 0.791 30.639 29.700 0.246 0.000 1.123 57 E HN 0.081 8.786 8.360 0.601 0.015 0.522 58 S N -2.838 113.088 115.700 0.376 0.000 3.034 58 S HA -0.208 4.180 4.470 -0.138 0.000 0.273 58 S C -1.465 173.184 174.600 0.082 0.000 1.337 58 S CA 1.097 59.335 58.200 0.064 0.000 0.994 58 S CB -0.638 62.528 63.200 -0.057 0.000 1.228 58 S HN -0.361 8.323 8.310 0.623 0.000 0.696 59 E N -3.268 117.250 120.200 0.531 0.000 2.264 59 E HA -0.290 4.732 4.350 1.121 0.000 0.279 59 E C -1.961 174.950 176.600 0.518 0.000 1.103 59 E CA 0.697 57.479 56.400 0.636 0.000 0.812 59 E CB -0.686 29.139 29.700 0.209 0.000 1.261 59 E HN 0.096 8.929 8.360 0.835 0.028 0.419 60 I N 1.268 122.169 120.570 0.552 0.000 2.385 60 I HA -0.049 4.428 4.170 0.210 -0.181 0.244 60 I C 0.392 176.637 176.117 0.214 0.000 1.089 60 I CA 0.563 62.026 61.300 0.272 0.000 1.410 60 I CB -0.446 37.654 38.000 0.167 0.000 1.117 60 I HN 0.159 8.812 8.210 0.738 0.000 0.429 61 D N -0.216 120.246 120.400 0.104 0.000 2.200 61 D HA -0.302 4.257 4.640 -0.134 0.000 0.192 61 D C 0.260 176.648 176.300 0.146 0.000 1.008 61 D CA 2.347 56.308 54.000 -0.066 0.000 0.872 61 D CB -0.300 40.157 40.800 -0.572 0.000 0.923 61 D HN -0.315 8.039 8.370 -0.028 0.000 0.447 62 E N -1.841 118.583 120.200 0.372 0.000 2.328 62 E HA 0.069 4.549 4.350 0.217 0.000 0.265 62 E C -1.904 174.789 176.600 0.155 0.000 1.057 62 E CA -1.391 55.170 56.400 0.270 0.000 0.916 62 E CB 0.203 30.105 29.700 0.335 0.000 0.993 62 E HN -0.017 8.736 8.360 0.659 0.002 0.446 63 P HA 0.019 4.469 4.420 0.051 0.000 0.271 63 P C -1.925 175.404 177.300 0.049 0.000 1.380 63 P CA 0.121 63.252 63.100 0.051 0.000 0.992 63 P CB -0.104 31.607 31.700 0.018 0.000 1.230 64 L N 3.837 125.094 121.223 0.055 0.000 3.112 64 L HA 0.190 4.552 4.340 0.036 0.000 0.166 64 L C -0.145 176.743 176.870 0.030 0.000 1.170 64 L CA 0.824 55.690 54.840 0.044 0.000 0.854 64 L CB 1.432 43.525 42.059 0.056 0.000 1.424 64 L HN 0.041 8.308 8.230 0.063 0.000 0.542 65 I N -4.383 116.206 120.570 0.032 0.000 4.881 65 I HA 0.058 4.238 4.170 0.017 0.000 0.319 65 I C -0.260 175.871 176.117 0.024 0.000 1.205 65 I CA 0.417 61.730 61.300 0.021 0.000 1.368 65 I CB 1.963 39.972 38.000 0.015 0.000 1.484 65 I HN -0.303 7.933 8.210 0.043 0.000 0.486 66 Q N -3.294 116.527 119.800 0.035 0.000 1.643 66 Q HA -0.085 4.277 4.340 0.037 0.000 0.147 66 Q C -1.640 174.395 176.000 0.058 0.000 0.558 66 Q CA 1.330 57.156 55.803 0.038 0.000 0.894 66 Q CB 1.250 30.003 28.738 0.025 0.000 0.961 66 Q HN -0.126 8.170 8.270 0.043 0.000 0.213 67 L N -8.766 112.486 121.223 0.049 0.000 1.433 67 L HA 0.197 4.583 4.340 0.077 0.000 0.146 67 L C -0.920 175.963 176.870 0.022 0.000 1.334 67 L CA 1.859 56.737 54.840 0.063 0.000 1.267 67 L CB -1.121 40.998 42.059 0.100 0.000 2.547 67 L HN -0.307 7.942 8.230 0.032 0.000 0.476 68 D N 1.739 122.149 120.400 0.017 0.000 2.077 68 D HA -0.220 4.418 4.640 -0.004 0.000 0.193 68 D C 1.420 177.710 176.300 -0.018 0.000 0.989 68 D CA 4.230 58.229 54.000 -0.001 0.000 0.831 68 D CB 0.052 40.854 40.800 0.004 0.000 0.979 68 D HN 0.180 8.564 8.370 0.024 0.000 0.449 69 D N -2.823 117.571 120.400 -0.010 0.000 2.224 69 D HA -0.179 4.514 4.640 -0.022 -0.067 0.205 69 D C 1.542 177.827 176.300 -0.023 0.000 0.965 69 D CA 2.569 56.559 54.000 -0.017 0.000 0.852 69 D CB -0.935 39.860 40.800 -0.008 0.000 0.947 69 D HN -0.006 8.363 8.370 -0.001 0.000 0.494 70 D N -4.882 115.509 120.400 -0.014 0.000 2.172 70 D HA -0.235 4.401 4.640 -0.007 0.000 0.196 70 D C 0.785 177.050 176.300 -0.058 0.000 0.999 70 D CA 2.668 56.658 54.000 -0.016 0.000 0.856 70 D CB 0.225 41.032 40.800 0.013 0.000 0.934 70 D HN 0.377 8.663 8.370 -0.002 0.084 0.453 71 T N -5.195 109.307 114.554 -0.087 0.000 3.174 71 T HA 0.124 4.382 4.350 -0.154 0.000 0.252 71 T C 1.463 176.092 174.700 -0.118 0.000 0.984 71 T CA 1.095 63.105 62.100 -0.150 0.000 1.113 71 T CB 1.352 70.068 68.868 -0.254 0.000 1.088 71 T HN -0.737 7.356 8.240 -0.068 0.106 0.442 72 A N 2.959 125.724 122.820 -0.092 0.000 1.927 72 A HA -0.464 3.809 4.320 -0.077 0.000 0.220 72 A C 1.351 178.903 177.584 -0.052 0.000 1.185 72 A CA 3.899 55.896 52.037 -0.067 0.000 0.639 72 A CB -1.177 17.797 19.000 -0.043 0.000 0.820 72 A HN 0.784 8.811 8.150 -0.084 0.072 0.451 73 E N -2.446 117.727 120.200 -0.045 0.000 2.209 73 E HA -0.283 4.050 4.350 -0.028 0.000 0.196 73 E C 2.151 178.728 176.600 -0.038 0.000 0.993 73 E CA 2.855 59.235 56.400 -0.034 0.000 0.819 73 E CB -0.205 29.479 29.700 -0.026 0.000 0.745 73 E HN -0.673 7.529 8.360 -0.045 0.132 0.477 74 L N -0.416 120.775 121.223 -0.054 0.000 2.034 74 L HA -0.173 4.143 4.340 -0.039 0.000 0.203 74 L C 1.946 178.786 176.870 -0.049 0.000 1.074 74 L CA 2.890 57.697 54.840 -0.054 0.000 0.748 74 L CB -0.262 41.750 42.059 -0.078 0.000 0.905 74 L HN 0.471 8.472 8.230 -0.069 0.187 0.439 75 M N -3.428 116.132 119.600 -0.065 0.000 2.557 75 M HA -0.143 4.522 4.480 -0.045 -0.211 0.259 75 M C 2.964 179.245 176.300 -0.032 0.000 1.086 75 M CA 3.037 58.306 55.300 -0.053 0.000 1.096 75 M CB -0.612 31.944 32.600 -0.072 0.000 1.424 75 M HN -0.189 8.050 8.290 -0.086 0.000 0.488 76 K N 0.930 121.311 120.400 -0.032 0.000 2.044 76 K HA -0.240 4.069 4.320 -0.019 0.000 0.204 76 K C 2.076 178.667 176.600 -0.016 0.000 1.045 76 K CA 3.065 59.339 56.287 -0.022 0.000 0.951 76 K CB -0.020 32.466 32.500 -0.024 0.000 0.738 76 K HN 0.559 8.622 8.250 -0.039 0.164 0.443 77 Q N -1.280 118.509 119.800 -0.018 0.000 2.135 77 Q HA -0.268 4.059 4.340 -0.021 0.000 0.204 77 Q C 2.523 178.519 176.000 -0.006 0.000 0.981 77 Q CA 2.780 58.574 55.803 -0.016 0.000 0.856 77 Q CB -0.102 28.625 28.738 -0.017 0.000 0.902 77 Q HN -0.442 7.702 8.270 -0.023 0.113 0.425 78 A N -1.636 121.188 122.820 0.007 0.000 1.855 78 A HA -0.155 4.203 4.320 0.063 0.000 0.213 78 A C 1.823 179.435 177.584 0.048 0.000 1.195 78 A CA 2.864 54.925 52.037 0.040 0.000 0.610 78 A CB -0.373 18.646 19.000 0.033 0.000 0.837 78 A HN -0.089 8.051 8.150 -0.004 0.008 0.444 79 R N -2.428 118.085 120.500 0.021 0.000 2.357 79 R HA -0.197 4.274 4.340 0.037 -0.109 0.202 79 R C 1.553 177.862 176.300 0.014 0.000 1.047 79 R CA 2.293 58.405 56.100 0.021 0.000 1.034 79 R CB -0.494 29.808 30.300 0.004 0.000 0.875 79 R HN -0.129 8.021 8.270 0.006 0.124 0.473 80 D N -1.605 118.797 120.400 0.004 0.000 2.454 80 D HA -0.023 4.613 4.640 -0.007 0.000 0.214 80 D C -0.076 176.205 176.300 -0.031 0.000 1.088 80 D CA 1.283 55.276 54.000 -0.012 0.000 0.855 80 D CB 1.338 42.127 40.800 -0.018 0.000 1.025 80 D HN 0.059 8.305 8.370 0.003 0.126 0.502 81 M N -1.504 118.075 119.600 -0.035 0.000 2.557 81 M HA -0.104 4.294 4.480 -0.137 0.000 0.262 81 M C -0.022 176.176 176.300 -0.170 0.000 1.168 81 M CA 2.018 57.246 55.300 -0.119 0.000 1.194 81 M CB 2.132 34.660 32.600 -0.120 0.000 1.311 81 M HN -0.369 7.706 8.290 -0.004 0.213 0.489 82 Y N -5.526 114.767 120.300 -0.012 0.000 2.784 82 Y HA 0.258 4.803 4.550 -0.009 0.000 0.267 82 Y C 0.403 176.297 175.900 -0.011 0.000 1.117 82 Y CA 0.858 58.951 58.100 -0.011 0.000 1.231 82 Y CB 3.061 41.515 38.460 -0.011 0.000 1.441 82 Y HN 0.359 8.590 8.280 0.128 0.126 0.469 83 G N -4.865 104.036 108.800 0.168 0.000 3.655 83 G HA2 -0.085 3.911 3.960 0.060 0.000 0.219 83 G HA3 -0.085 4.111 3.960 0.072 -0.193 0.219 83 G C -0.746 174.182 174.900 0.048 0.000 0.933 83 G CA 0.761 45.910 45.100 0.081 0.000 0.856 83 G HN 0.331 8.590 8.290 0.165 0.130 0.523 84 Q N -0.757 119.078 119.800 0.059 0.000 7.918 84 Q HA -0.050 4.302 4.340 0.020 0.000 0.368 84 Q C -1.914 174.098 176.000 0.019 0.000 0.943 84 Q CA 0.927 56.744 55.803 0.024 0.000 0.541 84 Q CB 0.587 29.326 28.738 0.001 0.000 0.180 84 Q HN -0.458 7.875 8.270 0.104 0.000 0.896 85 E N -0.612 119.595 120.200 0.012 0.000 2.772 85 E HA 0.052 4.407 4.350 0.007 0.000 0.123 85 E C -1.115 175.417 176.600 -0.114 0.000 0.834 85 E CA 0.257 56.642 56.400 -0.023 0.000 1.437 85 E CB 1.551 31.233 29.700 -0.031 0.000 0.941 85 E HN -0.069 8.299 8.360 0.013 0.000 0.416 86 K N -3.227 117.076 120.400 -0.161 0.000 3.391 86 K HA -0.289 3.789 4.320 -0.518 -0.069 0.307 86 K C -1.823 174.638 176.600 -0.232 0.000 1.304 86 K CA 1.703 57.724 56.287 -0.444 0.000 0.904 86 K CB -0.799 31.213 32.500 -0.813 0.000 1.293 86 K HN -0.175 8.064 8.250 -0.018 0.000 0.470 87 L N -4.486 116.670 121.223 -0.112 0.000 3.184 87 L HA 0.196 4.486 4.340 -0.083 0.000 0.283 87 L C 0.203 177.052 176.870 -0.035 0.000 1.218 87 L CA -0.072 54.725 54.840 -0.072 0.000 1.028 87 L CB 0.708 42.731 42.059 -0.059 0.000 1.400 87 L HN -0.436 7.712 8.230 -0.076 0.036 0.591 88 N N 1.455 120.144 118.700 -0.018 0.000 2.139 88 N HA -0.538 4.205 4.740 0.005 0.000 0.199 88 N C 1.331 176.840 175.510 -0.001 0.000 1.003 88 N CA 3.200 56.253 53.050 0.004 0.000 0.892 88 N CB -1.590 36.914 38.487 0.029 0.000 1.039 88 N HN 0.214 8.531 8.380 -0.019 0.052 0.461 89 E N -0.424 119.772 120.200 -0.007 0.000 2.136 89 E HA -0.257 4.093 4.350 -0.000 0.000 0.208 89 E C 1.626 178.222 176.600 -0.007 0.000 1.035 89 E CA 2.997 59.393 56.400 -0.006 0.000 0.838 89 E CB -0.313 29.379 29.700 -0.012 0.000 0.748 89 E HN 0.262 8.615 8.360 -0.012 0.000 0.459 90 K N -3.893 116.500 120.400 -0.012 0.000 2.391 90 K HA 0.137 4.454 4.320 -0.006 0.000 0.197 90 K C 1.564 178.160 176.600 -0.008 0.000 1.087 90 K CA -0.169 56.112 56.287 -0.009 0.000 1.012 90 K CB 0.890 33.383 32.500 -0.012 0.000 0.925 90 K HN 0.347 8.476 8.250 -0.018 0.111 0.547 91 L N 1.665 122.882 121.223 -0.010 0.000 2.017 91 L HA -0.499 3.836 4.340 -0.009 0.000 0.208 91 L C 1.075 177.944 176.870 -0.003 0.000 1.073 91 L CA 3.556 58.391 54.840 -0.008 0.000 0.745 91 L CB -0.222 41.831 42.059 -0.010 0.000 0.894 91 L HN 0.874 8.847 8.230 -0.013 0.249 0.432 92 N N -1.940 116.760 118.700 0.000 0.000 2.187 92 N HA -0.367 4.375 4.740 0.003 0.000 0.194 92 N C 2.040 177.552 175.510 0.002 0.000 1.002 92 N CA 3.680 56.731 53.050 0.003 0.000 0.882 92 N CB 0.067 38.556 38.487 0.004 0.000 1.003 92 N HN 0.487 8.740 8.380 0.001 0.128 0.443 93 T N 0.239 114.794 114.554 0.002 0.000 2.976 93 T HA -0.154 4.199 4.350 0.005 0.000 0.257 93 T C 1.293 175.996 174.700 0.005 0.000 1.051 93 T CA 4.465 66.567 62.100 0.004 0.000 1.141 93 T CB 0.512 69.382 68.868 0.003 0.000 0.881 93 T HN -0.677 7.432 8.240 0.000 0.131 0.461 94 I N 1.977 122.548 120.570 0.002 0.000 2.252 94 I HA -0.413 3.761 4.170 0.007 0.000 0.245 94 I C 1.577 177.696 176.117 0.003 0.000 1.102 94 I CA 3.379 64.681 61.300 0.003 0.000 1.385 94 I CB -0.602 37.397 38.000 -0.002 0.000 1.064 94 I HN -0.440 7.671 8.210 -0.001 0.099 0.414 95 I N -0.222 120.347 120.570 -0.002 0.000 2.333 95 I HA -0.393 3.771 4.170 -0.011 0.000 0.246 95 I C 0.696 176.814 176.117 0.000 0.000 1.106 95 I CA 2.823 64.119 61.300 -0.006 0.000 1.411 95 I CB 0.513 38.506 38.000 -0.011 0.000 1.082 95 I HN 0.960 9.029 8.210 -0.002 0.139 0.420 96 K N -1.376 119.026 120.400 0.004 0.000 2.209 96 K HA -0.437 3.887 4.320 0.007 0.000 0.204 96 K C 2.319 178.928 176.600 0.015 0.000 1.048 96 K CA 2.965 59.256 56.287 0.008 0.000 0.940 96 K CB -0.340 32.164 32.500 0.007 0.000 0.729 96 K HN -0.485 7.655 8.250 0.003 0.112 0.451 97 Q N -1.545 118.265 119.800 0.016 0.000 2.123 97 Q HA -0.180 4.174 4.340 0.023 0.000 0.196 97 Q C 2.582 178.603 176.000 0.036 0.000 0.958 97 Q CA 2.608 58.425 55.803 0.023 0.000 0.841 97 Q CB 0.440 29.190 28.738 0.020 0.000 0.915 97 Q HN -0.097 7.960 8.270 0.012 0.221 0.455 98 I N -1.687 118.904 120.570 0.034 0.000 3.564 98 I HA -0.203 4.015 4.170 0.080 0.000 0.294 98 I C 0.242 176.388 176.117 0.049 0.000 1.289 98 I CA 1.213 62.546 61.300 0.054 0.000 1.325 98 I CB -0.445 37.581 38.000 0.044 0.000 1.039 98 I HN 0.031 8.077 8.210 0.022 0.177 0.474 99 L N -3.369 117.873 121.223 0.030 0.000 2.717 99 L HA 0.109 4.461 4.340 0.020 0.000 0.239 99 L C 0.587 177.478 176.870 0.035 0.000 1.086 99 L CA 1.037 55.889 54.840 0.021 0.000 0.897 99 L CB 1.787 43.844 42.059 -0.003 0.000 1.214 99 L HN -0.381 7.749 8.230 0.026 0.116 0.508 100 S N -1.384 114.337 115.700 0.036 0.000 2.517 100 S HA 0.023 4.514 4.470 0.035 0.000 0.214 100 S C 1.005 175.632 174.600 0.045 0.000 0.991 100 S CA 1.078 59.299 58.200 0.035 0.000 0.906 100 S CB 0.128 63.343 63.200 0.025 0.000 0.789 100 S HN -0.302 7.827 8.310 0.033 0.200 0.513 101 I N 0.515 121.118 120.570 0.056 0.000 3.083 101 I HA -0.206 3.992 4.170 0.045 0.000 0.273 101 I C -1.274 174.887 176.117 0.072 0.000 1.297 101 I CA -0.914 60.422 61.300 0.060 0.000 1.452 101 I CB -0.247 37.794 38.000 0.068 0.000 1.078 101 I HN -0.485 7.724 8.210 0.059 0.036 0.484 102 S N -5.873 109.877 115.700 0.083 0.000 3.624 102 S HA -0.181 4.338 4.470 0.082 0.000 0.282 102 S C -0.824 173.867 174.600 0.151 0.000 1.228 102 S CA 0.192 58.448 58.200 0.094 0.000 0.782 102 S CB -1.144 62.100 63.200 0.074 0.000 0.953 102 S HN -0.455 7.823 8.310 0.077 0.079 0.637 103 V N -3.183 116.841 119.914 0.184 0.000 3.307 103 V HA 0.090 4.468 4.120 0.430 0.000 0.244 103 V C 0.382 176.594 176.094 0.197 0.000 1.196 103 V CA 0.207 62.704 62.300 0.328 0.000 1.132 103 V CB 1.163 33.261 31.823 0.458 0.000 0.875 103 V HN -0.489 7.784 8.190 0.138 0.000 0.468 104 S N 0.924 116.678 115.700 0.090 0.000 2.368 104 S HA -0.366 4.088 4.470 -0.028 0.000 0.226 104 S C -0.058 174.576 174.600 0.057 0.000 1.044 104 S CA 3.374 61.591 58.200 0.029 0.000 1.062 104 S CB 0.004 63.218 63.200 0.022 0.000 0.931 104 S HN -0.766 7.595 8.310 0.085 0.000 0.440 105 E N -4.111 116.143 120.200 0.091 0.000 2.951 105 E HA 0.064 4.498 4.350 0.140 0.000 0.110 105 E C -1.967 174.687 176.600 0.091 0.000 0.875 105 E CA -0.020 56.440 56.400 0.100 0.000 1.559 105 E CB 0.093 29.835 29.700 0.069 0.000 0.927 105 E HN 0.078 8.494 8.360 0.093 0.000 0.336 106 E N -2.470 117.787 120.200 0.096 0.000 2.170 106 E HA -0.321 4.072 4.350 0.071 0.000 0.214 106 E C -0.666 175.968 176.600 0.057 0.000 1.344 106 E CA 1.096 57.542 56.400 0.077 0.000 0.714 106 E CB -0.619 29.131 29.700 0.083 0.000 1.112 106 E HN -0.065 8.362 8.360 0.112 0.000 0.350 107 G N -1.732 107.098 108.800 0.050 0.000 4.178 107 G HA2 0.022 4.004 3.960 0.037 0.000 0.287 107 G HA3 0.022 4.003 3.960 0.036 0.000 0.287 107 G C -1.408 173.510 174.900 0.031 0.000 1.293 107 G CA -0.978 44.145 45.100 0.038 0.000 1.393 107 G HN 0.162 8.473 8.290 0.052 0.011 0.623 108 E N -0.938 119.281 120.200 0.031 0.000 2.513 108 E HA -0.447 3.918 4.350 0.026 0.000 0.257 108 E C -0.156 176.459 176.600 0.024 0.000 1.098 108 E CA 1.054 57.469 56.400 0.025 0.000 0.752 108 E CB -0.649 29.064 29.700 0.021 0.000 1.324 108 E HN -0.267 8.051 8.360 0.035 0.062 0.403 109 K N -5.590 114.828 120.400 0.029 0.000 3.030 109 K HA -0.379 3.960 4.320 0.032 0.000 0.384 109 K C -2.680 173.934 176.600 0.024 0.000 0.560 109 K CA 2.325 58.628 56.287 0.027 0.000 1.690 109 K CB -0.402 32.111 32.500 0.022 0.000 1.009 109 K HN 0.304 8.567 8.250 0.035 0.008 0.444 110 E N -2.011 118.202 120.200 0.021 0.000 2.405 110 E HA -0.050 4.312 4.350 0.020 0.000 0.262 110 E C -0.782 175.827 176.600 0.015 0.000 1.127 110 E CA -0.264 56.147 56.400 0.017 0.000 0.569 110 E CB 0.214 29.922 29.700 0.013 0.000 1.127 110 E HN -0.767 7.503 8.360 0.021 0.103 0.411 111 L N 0.189 121.422 121.223 0.017 0.000 3.844 111 L HA -0.415 3.935 4.340 0.016 0.000 0.053 111 L C -1.584 175.294 176.870 0.013 0.000 4.173 111 L CA 3.519 58.368 54.840 0.014 0.000 0.839 111 L CB -0.546 41.520 42.059 0.012 0.000 3.418 111 L HN 0.471 8.714 8.230 0.020 0.000 0.866 112 V N 0.548 120.469 119.914 0.011 0.000 2.495 112 V HA 0.189 4.316 4.120 0.011 0.000 0.298 112 V C -1.490 174.610 176.094 0.010 0.000 1.031 112 V CA -1.471 60.835 62.300 0.010 0.000 0.871 112 V CB 0.975 32.803 31.823 0.008 0.000 0.988 112 V HN -0.504 7.688 8.190 0.010 0.004 0.432 113 P HA 0.054 4.480 4.420 0.010 0.000 0.214 113 P C -0.313 176.992 177.300 0.008 0.000 1.162 113 P CA 0.921 64.027 63.100 0.010 0.000 0.871 113 P CB 0.880 32.586 31.700 0.010 0.000 0.783 114 R N 0.000 120.504 120.500 0.007 0.000 2.786 114 R HA 0.000 4.344 4.340 0.006 0.000 0.208 114 R CA 0.000 56.104 56.100 0.006 0.000 0.921 114 R CB 0.000 30.303 30.300 0.006 0.000 0.687 114 R HN 0.000 8.275 8.270 0.008 0.000 0.535