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 2l4c_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVEKSSDGPG AAQEPTWLTD VPAAMEFIAA TEVAVIGFFQ DLEIPAVPIL DATA SEQUENCE HSMVQKFPGV SFGISTDSEV LTHYNITGNT ICLFRLVDNE QLNLEDEDIE DATA SEQUENCE SIDATKLSRF IEINSL 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 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 1 E C 0.000 176.602 176.600 0.003 0.000 1.382 1 E CA 0.000 56.400 56.400 0.000 0.000 0.976 1 E CB 0.000 29.701 29.700 0.001 0.000 0.812 2 V N 1.163 121.080 119.914 0.005 0.000 2.638 2 V HA 0.154 4.278 4.120 0.007 0.000 0.306 2 V C -1.186 174.914 176.094 0.010 0.000 1.052 2 V CA 0.296 62.601 62.300 0.008 0.000 0.885 2 V CB 1.178 33.007 31.823 0.011 0.000 0.999 2 V HN -0.316 7.877 8.190 0.005 0.000 0.424 3 E N 3.492 123.698 120.200 0.011 0.000 2.702 3 E HA 0.107 4.467 4.350 0.017 0.000 0.225 3 E C -0.614 175.996 176.600 0.017 0.000 0.942 3 E CA 0.034 56.442 56.400 0.013 0.000 1.210 3 E CB 1.147 30.851 29.700 0.007 0.000 1.143 3 E HN 0.290 8.656 8.360 0.009 0.000 0.544 4 K N -0.017 120.392 120.400 0.015 0.000 2.642 4 K HA 0.269 4.600 4.320 0.018 0.000 0.273 4 K C -0.513 176.098 176.600 0.018 0.000 1.029 4 K CA -0.944 55.353 56.287 0.016 0.000 1.071 4 K CB 0.767 33.275 32.500 0.012 0.000 1.451 4 K HN -0.383 7.875 8.250 0.013 0.000 0.559 5 S N -0.658 115.051 115.700 0.016 0.000 2.572 5 S HA -0.133 4.348 4.470 0.019 0.000 0.267 5 S C -0.501 174.108 174.600 0.015 0.000 1.361 5 S CA 0.535 58.745 58.200 0.016 0.000 1.009 5 S CB 0.434 63.642 63.200 0.014 0.000 0.888 5 S HN -0.231 8.088 8.310 0.015 0.000 0.553 6 S N -0.298 115.410 115.700 0.014 0.000 3.530 6 S HA -0.145 4.332 4.470 0.012 0.000 0.472 6 S C -1.166 173.443 174.600 0.014 0.000 0.818 6 S CA 0.579 58.787 58.200 0.012 0.000 1.367 6 S CB -0.062 63.144 63.200 0.010 0.000 0.912 6 S HN 0.168 8.487 8.310 0.015 0.000 0.672 7 D N 0.741 121.151 120.400 0.017 0.000 2.305 7 D HA -0.046 4.605 4.640 0.018 0.000 0.206 7 D C 0.850 177.159 176.300 0.016 0.000 0.974 7 D CA 0.539 54.550 54.000 0.019 0.000 0.871 7 D CB 0.928 41.744 40.800 0.027 0.000 0.947 7 D HN 0.120 8.500 8.370 0.017 0.000 0.516 8 G N -0.209 108.599 108.800 0.013 0.000 2.525 8 G HA2 -0.214 3.751 3.960 0.008 0.000 0.685 8 G HA3 -0.214 3.752 3.960 0.010 0.000 0.685 8 G C -2.954 171.951 174.900 0.009 0.000 1.285 8 G CA -0.969 44.138 45.100 0.010 0.000 0.849 8 G HN -0.648 7.616 8.290 0.013 0.033 0.653 9 P HA 0.011 4.432 4.420 0.003 0.000 0.267 9 P C -0.527 176.775 177.300 0.004 0.000 1.205 9 P CA -0.270 62.832 63.100 0.004 0.000 0.765 9 P CB 0.471 32.172 31.700 0.002 0.000 0.828 10 G N 1.287 110.088 108.800 0.002 0.000 2.992 10 G HA2 0.196 4.155 3.960 -0.002 0.000 0.677 10 G HA3 0.196 4.158 3.960 0.004 0.000 0.677 10 G C -0.859 174.044 174.900 0.007 0.000 1.191 10 G CA -0.126 44.975 45.100 0.003 0.000 1.178 10 G HN 0.552 8.843 8.290 0.001 0.000 0.506 11 A N 2.096 124.915 122.820 -0.002 0.000 2.249 11 A HA -0.015 4.310 4.320 0.009 0.000 0.127 11 A C -0.479 177.084 177.584 -0.034 0.000 1.452 11 A CA 1.188 53.222 52.037 -0.004 0.000 2.329 11 A CB 0.144 19.147 19.000 0.004 0.000 2.363 11 A HN -0.097 8.048 8.150 -0.008 0.000 1.122 12 A N -0.386 122.411 122.820 -0.040 0.000 1.888 12 A HA -0.348 3.943 4.320 -0.048 0.000 0.344 12 A C -0.474 177.042 177.584 -0.113 0.000 1.767 12 A CA 1.730 53.729 52.037 -0.064 0.000 1.063 12 A CB -1.218 17.742 19.000 -0.066 0.000 1.470 12 A HN 0.241 8.376 8.150 -0.025 0.000 0.706 13 Q N -1.050 118.642 119.800 -0.181 0.000 2.438 13 Q HA 0.184 4.357 4.340 -0.277 0.000 0.272 13 Q C -2.600 173.138 176.000 -0.437 0.000 0.994 13 Q CA -0.721 54.879 55.803 -0.339 0.000 0.887 13 Q CB 2.944 31.399 28.738 -0.471 0.000 1.432 13 Q HN 0.122 8.278 8.270 -0.153 0.023 0.392 14 E N 0.055 119.935 120.200 -0.532 0.000 2.336 14 E HA 0.366 4.391 4.350 -0.543 0.000 0.267 14 E C -2.670 173.514 176.600 -0.694 0.000 0.906 14 E CA -3.353 52.709 56.400 -0.564 0.000 0.781 14 E CB 1.920 31.418 29.700 -0.337 0.000 1.261 14 E HN 0.127 8.187 8.360 -0.500 0.000 0.436 15 P HA 0.105 4.687 4.420 0.205 -0.039 0.271 15 P C -0.453 176.522 177.300 -0.542 0.000 1.218 15 P CA -0.375 62.525 63.100 -0.333 0.000 0.780 15 P CB 0.596 32.046 31.700 -0.416 0.000 0.901 16 T N 2.872 117.184 114.554 -0.403 0.000 2.903 16 T HA -0.070 3.802 4.350 -0.796 0.000 0.314 16 T C -0.784 173.546 174.700 -0.616 0.000 1.078 16 T CA 2.051 63.743 62.100 -0.679 0.000 1.114 16 T CB 0.676 69.001 68.868 -0.905 0.000 0.987 16 T HN 0.068 8.096 8.240 -0.168 0.112 0.548 17 W N 2.955 124.113 121.300 -0.237 0.000 2.292 17 W HA 0.261 5.004 4.660 -0.108 -0.148 0.352 17 W C 0.116 176.548 176.519 -0.146 0.000 0.962 17 W CA -1.489 55.773 57.345 -0.139 0.000 1.496 17 W CB -0.911 28.512 29.460 -0.062 0.000 1.381 17 W HN 0.332 8.327 8.180 -0.308 0.000 0.363 18 L N 8.487 129.726 121.223 0.026 0.000 2.466 18 L HA 0.253 4.621 4.340 0.046 0.000 0.248 18 L C 0.046 176.986 176.870 0.115 0.000 1.240 18 L CA -0.887 53.981 54.840 0.047 0.000 1.180 18 L CB -2.347 39.727 42.059 0.025 0.000 1.413 18 L HN 0.404 8.623 8.230 -0.018 0.000 0.406 19 T N -3.368 111.259 114.554 0.122 0.000 3.163 19 T HA -0.185 4.229 4.350 0.107 0.000 0.260 19 T C -0.676 174.070 174.700 0.077 0.000 1.156 19 T CA 1.126 63.285 62.100 0.100 0.000 1.072 19 T CB 0.289 69.203 68.868 0.078 0.000 0.937 19 T HN -0.585 7.690 8.240 0.135 0.046 0.528 20 D N -0.541 119.907 120.400 0.081 0.000 2.732 20 D HA 0.205 4.869 4.640 0.040 0.000 0.229 20 D C -0.153 176.175 176.300 0.046 0.000 1.152 20 D CA -0.570 53.462 54.000 0.053 0.000 0.854 20 D CB 4.168 44.995 40.800 0.046 0.000 1.590 20 D HN -0.764 7.574 8.370 0.098 0.090 0.468 21 V N 2.406 122.316 119.914 -0.007 0.000 2.287 21 V HA -0.319 3.788 4.120 -0.020 0.000 0.248 21 V C -0.220 175.828 176.094 -0.077 0.000 1.053 21 V CA 5.883 68.134 62.300 -0.082 0.000 1.027 21 V CB -1.757 29.921 31.823 -0.242 0.000 0.646 21 V HN 0.605 8.786 8.190 -0.015 0.000 0.447 22 P HA -0.167 4.207 4.420 -0.076 0.000 0.215 22 P C 1.117 178.427 177.300 0.017 0.000 1.157 22 P CA 3.071 66.147 63.100 -0.041 0.000 0.868 22 P CB -0.753 30.932 31.700 -0.026 0.000 0.788 23 A N -2.633 120.230 122.820 0.072 0.000 1.933 23 A HA -0.216 4.200 4.320 0.160 0.000 0.218 23 A C 2.136 179.866 177.584 0.245 0.000 1.175 23 A CA 2.669 54.811 52.037 0.175 0.000 0.628 23 A CB -0.815 18.306 19.000 0.202 0.000 0.814 23 A HN 0.095 8.279 8.150 0.058 0.000 0.444 24 A N -0.535 122.379 122.820 0.157 0.000 1.845 24 A HA -0.323 4.090 4.320 0.154 0.000 0.215 24 A C 2.123 179.786 177.584 0.133 0.000 1.195 24 A CA 3.061 55.198 52.037 0.166 0.000 0.616 24 A CB -0.689 18.443 19.000 0.219 0.000 0.832 24 A HN -0.037 8.074 8.150 0.113 0.107 0.443 25 M N -2.450 117.186 119.600 0.061 0.000 2.279 25 M HA -0.397 4.033 4.480 -0.083 0.000 0.264 25 M C 2.667 178.935 176.300 -0.054 0.000 1.062 25 M CA 3.927 59.199 55.300 -0.047 0.000 1.099 25 M CB -0.254 32.275 32.600 -0.118 0.000 1.394 25 M HN 0.074 8.390 8.290 0.043 0.000 0.426 26 E N 0.538 120.735 120.200 -0.005 0.000 2.028 26 E HA -0.294 4.004 4.350 -0.086 0.000 0.190 26 E C 2.448 178.995 176.600 -0.088 0.000 0.984 26 E CA 3.007 59.371 56.400 -0.061 0.000 0.800 26 E CB -0.077 29.577 29.700 -0.076 0.000 0.758 26 E HN -0.139 8.110 8.360 0.038 0.134 0.448 27 F N -1.307 118.601 119.950 -0.069 0.000 2.216 27 F HA -0.281 4.193 4.527 -0.089 0.000 0.300 27 F C 2.060 177.798 175.800 -0.103 0.000 1.085 27 F CA 3.553 61.498 58.000 -0.091 0.000 1.326 27 F CB 0.175 39.113 39.000 -0.104 0.000 1.027 27 F HN -0.272 8.202 8.300 0.289 0.000 0.497 28 I N -2.099 118.510 120.570 0.064 0.000 2.406 28 I HA -0.472 3.714 4.170 0.027 0.000 0.249 28 I C 1.247 177.343 176.117 -0.034 0.000 1.122 28 I CA 3.178 64.474 61.300 -0.006 0.000 1.431 28 I CB 0.059 37.995 38.000 -0.106 0.000 1.087 28 I HN -0.246 7.907 8.210 0.077 0.103 0.424 29 A N -0.820 121.957 122.820 -0.072 0.000 2.119 29 A HA -0.119 4.176 4.320 -0.040 0.000 0.216 29 A C 0.508 178.059 177.584 -0.056 0.000 1.152 29 A CA 1.931 53.930 52.037 -0.063 0.000 0.708 29 A CB -0.134 18.818 19.000 -0.080 0.000 0.805 29 A HN -0.137 7.765 8.150 -0.077 0.201 0.460 30 A N -2.876 119.893 122.820 -0.084 0.000 2.476 30 A HA 0.163 4.430 4.320 -0.088 0.000 0.263 30 A C -1.079 176.465 177.584 -0.068 0.000 1.342 30 A CA 0.335 52.309 52.037 -0.104 0.000 0.926 30 A CB 0.113 18.992 19.000 -0.202 0.000 1.019 30 A HN -0.230 7.714 8.150 -0.088 0.153 0.515 31 T N -2.667 111.869 114.554 -0.030 0.000 2.907 31 T HA 0.093 4.433 4.350 -0.017 0.000 0.344 31 T C -1.209 173.505 174.700 0.023 0.000 1.675 31 T CA -0.661 61.432 62.100 -0.012 0.000 1.076 31 T CB 1.032 69.884 68.868 -0.027 0.000 1.483 31 T HN -0.813 7.308 8.240 -0.019 0.109 0.487 32 E N 3.428 123.644 120.200 0.028 0.000 2.001 32 E HA -0.171 4.213 4.350 0.057 0.000 0.193 32 E C -1.022 175.619 176.600 0.069 0.000 0.994 32 E CA 2.936 59.365 56.400 0.048 0.000 0.815 32 E CB 0.578 30.301 29.700 0.038 0.000 0.770 32 E HN 0.413 8.782 8.360 0.016 0.000 0.453 33 V N -2.527 117.418 119.914 0.052 0.000 2.483 33 V HA 0.112 4.382 4.120 0.074 -0.106 0.295 33 V C -1.656 174.458 176.094 0.034 0.000 1.035 33 V CA -0.928 61.404 62.300 0.053 0.000 0.896 33 V CB 1.657 33.505 31.823 0.041 0.000 0.986 33 V HN -0.382 7.832 8.190 0.039 0.000 0.447 34 A N 7.168 130.016 122.820 0.047 0.000 2.408 34 A HA 0.409 4.897 4.320 -0.046 -0.196 0.295 34 A C -2.584 174.983 177.584 -0.029 0.000 1.040 34 A CA -0.797 51.240 52.037 0.002 0.000 0.707 34 A CB 3.081 22.100 19.000 0.032 0.000 1.235 34 A HN 0.726 8.924 8.150 0.081 0.000 0.418 35 V N 4.538 124.395 119.914 -0.095 0.000 2.417 35 V HA 0.448 4.621 4.120 -0.135 -0.134 0.291 35 V C -1.740 174.209 176.094 -0.243 0.000 1.024 35 V CA -1.359 60.854 62.300 -0.146 0.000 0.861 35 V CB 2.070 33.812 31.823 -0.134 0.000 0.985 35 V HN 0.311 8.332 8.190 -0.098 0.110 0.436 36 I N 4.799 125.131 120.570 -0.396 0.000 2.582 36 I HA 0.423 4.443 4.170 -0.514 -0.159 0.292 36 I C -1.288 174.285 176.117 -0.907 0.000 1.066 36 I CA -1.654 59.242 61.300 -0.674 0.000 1.053 36 I CB 4.538 41.985 38.000 -0.922 0.000 1.241 36 I HN 0.732 8.723 8.210 -0.365 0.000 0.421 37 G N 3.608 111.871 108.800 -0.894 0.000 2.607 37 G HA2 0.401 3.757 3.960 -1.007 0.000 0.332 37 G HA3 0.401 3.579 3.960 -1.303 0.000 0.332 37 G C -0.946 172.974 174.900 -1.634 0.000 1.046 37 G CA -1.250 43.074 45.100 -1.294 0.000 1.099 37 G HN 0.364 8.125 8.290 -0.700 0.108 0.451 38 F N 6.834 126.256 119.950 -0.880 0.000 2.509 38 F HA 0.262 4.682 4.527 -0.434 -0.154 0.350 38 F C -1.204 174.377 175.800 -0.367 0.000 1.220 38 F CA -2.042 55.651 58.000 -0.512 0.000 1.151 38 F CB -1.157 37.685 39.000 -0.262 0.000 1.379 38 F HN 0.152 7.901 8.300 -0.919 0.000 0.610 39 F N 2.138 122.180 119.950 0.154 0.000 2.480 39 F HA 0.404 4.985 4.527 0.089 0.000 0.329 39 F C 0.237 176.094 175.800 0.095 0.000 1.091 39 F CA -2.041 56.018 58.000 0.098 0.000 0.972 39 F CB 1.590 40.627 39.000 0.062 0.000 1.150 39 F HN 0.567 8.734 8.300 -0.223 0.000 0.467 40 Q N 0.019 119.980 119.800 0.268 0.000 2.392 40 Q HA -0.070 4.359 4.340 0.148 0.000 0.203 40 Q C -1.200 174.881 176.000 0.134 0.000 0.917 40 Q CA 1.512 57.411 55.803 0.162 0.000 0.939 40 Q CB 1.061 29.868 28.738 0.116 0.000 1.063 40 Q HN 0.427 8.865 8.270 0.280 0.000 0.516 41 D N -2.380 118.112 120.400 0.154 0.000 2.891 41 D HA 0.063 4.753 4.640 0.083 0.000 0.224 41 D C -1.510 174.834 176.300 0.073 0.000 1.321 41 D CA -0.496 53.556 54.000 0.087 0.000 0.929 41 D CB 2.191 43.011 40.800 0.034 0.000 1.551 41 D HN -0.636 7.798 8.370 0.224 0.070 0.574 42 L N 4.198 125.469 121.223 0.080 0.000 2.998 42 L HA 0.179 4.556 4.340 0.061 0.000 0.234 42 L C -0.453 176.397 176.870 -0.033 0.000 1.350 42 L CA 0.801 55.677 54.840 0.060 0.000 1.202 42 L CB -1.234 40.903 42.059 0.130 0.000 1.583 42 L HN 0.477 8.757 8.230 0.082 0.000 0.456 43 E N -1.816 118.340 120.200 -0.074 0.000 2.743 43 E HA 0.093 4.390 4.350 -0.089 0.000 0.222 43 E C -0.488 176.040 176.600 -0.121 0.000 0.959 43 E CA -0.646 55.703 56.400 -0.085 0.000 1.198 43 E CB 1.780 31.451 29.700 -0.048 0.000 1.100 43 E HN -0.439 7.869 8.360 -0.076 0.007 0.518 44 I N -3.281 117.176 120.570 -0.188 0.000 2.677 44 I HA 0.495 4.577 4.170 -0.146 0.000 0.305 44 I C -1.271 174.697 176.117 -0.248 0.000 0.988 44 I CA -2.754 58.417 61.300 -0.215 0.000 1.260 44 I CB -0.350 37.489 38.000 -0.269 0.000 1.410 44 I HN -1.035 7.042 8.210 -0.221 0.000 0.523 45 P HA -0.318 4.027 4.420 -0.125 0.000 0.218 45 P C 0.374 177.559 177.300 -0.192 0.000 1.146 45 P CA 2.591 65.600 63.100 -0.152 0.000 0.813 45 P CB -0.560 31.077 31.700 -0.105 0.000 0.778 46 A N -4.186 118.447 122.820 -0.312 0.000 1.933 46 A HA -0.343 3.880 4.320 -0.161 0.000 0.218 46 A C 1.730 179.103 177.584 -0.352 0.000 1.175 46 A CA 2.800 54.622 52.037 -0.359 0.000 0.628 46 A CB -0.734 17.918 19.000 -0.580 0.000 0.814 46 A HN 0.193 8.093 8.150 -0.346 0.042 0.444 47 V N -1.093 118.501 119.914 -0.533 0.000 2.237 47 V HA -0.409 3.793 4.120 0.136 0.000 0.245 47 V C -0.774 175.288 176.094 -0.052 0.000 1.046 47 V CA 6.008 68.195 62.300 -0.188 0.000 1.007 47 V CB -2.327 29.361 31.823 -0.225 0.000 0.638 47 V HN -0.329 7.380 8.190 -0.642 0.096 0.445 48 P HA -0.215 4.119 4.420 -0.144 0.000 0.215 48 P C 1.637 178.943 177.300 0.010 0.000 1.153 48 P CA 3.343 66.387 63.100 -0.093 0.000 0.853 48 P CB -0.366 31.276 31.700 -0.096 0.000 0.788 49 I N -3.146 117.424 120.570 -0.000 0.000 2.286 49 I HA -0.485 3.703 4.170 0.031 0.000 0.248 49 I C 1.946 178.112 176.117 0.082 0.000 1.115 49 I CA 3.965 65.284 61.300 0.031 0.000 1.392 49 I CB -0.031 37.972 38.000 0.005 0.000 1.065 49 I HN -0.545 7.627 8.210 -0.048 0.009 0.418 50 L N 1.115 122.419 121.223 0.135 0.000 2.023 50 L HA -0.406 3.998 4.340 0.106 0.000 0.205 50 L C 0.930 177.886 176.870 0.142 0.000 1.073 50 L CA 3.426 58.362 54.840 0.160 0.000 0.745 50 L CB -0.310 41.905 42.059 0.260 0.000 0.900 50 L HN -0.040 8.157 8.230 0.133 0.113 0.435 51 H N -1.999 117.079 119.070 0.014 0.000 2.492 51 H HA -0.350 4.165 4.556 -0.068 0.000 0.296 51 H C 2.712 178.015 175.328 -0.042 0.000 1.095 51 H CA 3.300 59.327 56.048 -0.035 0.000 1.281 51 H CB -0.162 29.581 29.762 -0.031 0.000 1.374 51 H HN 0.343 8.903 8.280 0.466 0.000 0.545 52 S N -0.910 114.857 115.700 0.113 0.000 2.371 52 S HA -0.094 4.402 4.470 0.043 0.000 0.221 52 S C 1.647 176.290 174.600 0.071 0.000 1.036 52 S CA 2.939 61.177 58.200 0.064 0.000 0.965 52 S CB 0.156 63.389 63.200 0.055 0.000 0.845 52 S HN -0.165 8.077 8.310 0.135 0.148 0.475 53 M N 2.705 122.367 119.600 0.103 0.000 2.279 53 M HA -0.204 4.405 4.480 0.216 0.000 0.264 53 M C 1.526 177.941 176.300 0.190 0.000 1.062 53 M CA 2.490 57.896 55.300 0.176 0.000 1.099 53 M CB -0.904 31.787 32.600 0.151 0.000 1.394 53 M HN -0.242 8.033 8.290 0.097 0.074 0.426 54 V N -0.005 119.956 119.914 0.079 0.000 2.282 54 V HA -0.587 3.615 4.120 0.136 0.000 0.249 54 V C 1.725 177.824 176.094 0.009 0.000 1.057 54 V CA 4.149 66.459 62.300 0.016 0.000 1.032 54 V CB -0.503 31.179 31.823 -0.235 0.000 0.645 54 V HN -0.006 8.177 8.190 0.047 0.034 0.447 55 Q N -3.676 116.107 119.800 -0.028 0.000 2.435 55 Q HA -0.170 4.135 4.340 -0.059 0.000 0.207 55 Q C 1.278 177.273 176.000 -0.008 0.000 0.956 55 Q CA 1.770 57.552 55.803 -0.035 0.000 0.917 55 Q CB -0.222 28.487 28.738 -0.049 0.000 0.997 55 Q HN -0.506 7.748 8.270 -0.027 0.000 0.497 56 K N -2.405 118.021 120.400 0.043 0.000 2.356 56 K HA -0.039 4.214 4.320 -0.111 0.000 0.195 56 K C 0.120 176.574 176.600 -0.243 0.000 1.037 56 K CA 1.325 57.586 56.287 -0.044 0.000 1.014 56 K CB 1.361 33.910 32.500 0.081 0.000 0.815 56 K HN -0.501 7.603 8.250 0.102 0.208 0.507 57 F N -1.310 118.663 119.950 0.039 0.000 2.593 57 F HA 0.428 4.983 4.527 0.046 0.000 0.336 57 F C -1.798 174.060 175.800 0.097 0.000 1.491 57 F CA -2.996 55.038 58.000 0.058 0.000 1.114 57 F CB 0.178 39.213 39.000 0.058 0.000 1.468 57 F HN -0.272 8.020 8.300 0.251 0.158 0.579 58 P HA -0.081 4.511 4.420 0.286 0.000 0.216 58 P C 0.834 178.252 177.300 0.197 0.000 1.153 58 P CA 1.896 65.116 63.100 0.200 0.000 0.858 58 P CB 0.270 32.029 31.700 0.099 0.000 0.789 59 G N -3.002 105.884 108.800 0.144 0.000 2.442 59 G HA2 -0.192 3.817 3.960 0.082 0.000 0.219 59 G HA3 -0.192 3.833 3.960 0.107 0.000 0.219 59 G C 0.105 175.071 174.900 0.111 0.000 1.141 59 G CA 0.144 45.312 45.100 0.112 0.000 0.763 59 G HN -0.185 8.170 8.290 0.119 0.006 0.554 60 V N 0.637 120.658 119.914 0.178 0.000 2.715 60 V HA -0.238 3.923 4.120 0.069 0.000 0.299 60 V C -0.176 175.925 176.094 0.012 0.000 1.054 60 V CA -0.054 62.313 62.300 0.112 0.000 1.077 60 V CB 0.414 32.321 31.823 0.140 0.000 0.972 60 V HN -0.706 7.535 8.190 0.268 0.110 0.484 61 S N 6.010 121.652 115.700 -0.097 0.000 2.494 61 S HA 0.006 4.157 4.470 -0.531 0.000 0.312 61 S C -0.424 173.987 174.600 -0.316 0.000 1.121 61 S CA -1.539 56.478 58.200 -0.304 0.000 1.068 61 S CB -0.916 62.170 63.200 -0.191 0.000 1.141 61 S HN 0.067 8.231 8.310 -0.051 0.115 0.527 62 F N 5.333 125.225 119.950 -0.097 0.000 2.543 62 F HA 0.299 4.817 4.527 -0.169 -0.092 0.375 62 F C -0.276 175.358 175.800 -0.277 0.000 1.075 62 F CA -1.213 56.680 58.000 -0.180 0.000 1.225 62 F CB -0.084 38.802 39.000 -0.189 0.000 1.099 62 F HN -0.458 7.222 8.300 -1.034 0.000 0.561 63 G N 2.153 110.845 108.800 -0.179 0.000 2.690 63 G HA2 0.763 4.714 3.960 -0.345 0.000 0.291 63 G HA3 0.763 4.516 3.960 -0.345 0.000 0.291 63 G C -2.790 171.893 174.900 -0.361 0.000 1.403 63 G CA -0.590 44.321 45.100 -0.316 0.000 0.864 63 G HN 0.504 8.699 8.290 -0.158 0.000 0.480 64 I N -0.390 119.968 120.570 -0.354 0.000 2.785 64 I HA 0.196 4.265 4.170 -0.518 -0.209 0.293 64 I C -3.237 172.788 176.117 -0.153 0.000 1.446 64 I CA -0.326 60.783 61.300 -0.319 0.000 1.028 64 I CB 3.944 41.855 38.000 -0.148 0.000 1.349 64 I HN 0.488 8.498 8.210 -0.333 0.000 0.438 65 S N 4.421 120.051 115.700 -0.117 0.000 2.579 65 S HA 0.459 5.007 4.470 0.130 0.000 0.272 65 S C -1.861 172.821 174.600 0.135 0.000 1.141 65 S CA -1.756 56.505 58.200 0.102 0.000 0.843 65 S CB 1.612 64.969 63.200 0.261 0.000 1.122 65 S HN 0.656 8.781 8.310 -0.308 0.000 0.468 66 T N -0.879 113.767 114.554 0.153 0.000 3.186 66 T HA 0.436 5.128 4.350 0.161 -0.245 0.292 66 T C -0.584 174.182 174.700 0.109 0.000 0.915 66 T CA -1.088 61.099 62.100 0.145 0.000 0.902 66 T CB 1.385 70.343 68.868 0.150 0.000 1.192 66 T HN 0.149 8.477 8.240 0.147 0.000 0.563 67 D N 3.508 123.967 120.400 0.099 0.000 2.382 67 D HA 0.039 4.715 4.640 0.060 0.000 0.245 67 D C 0.564 176.895 176.300 0.051 0.000 1.120 67 D CA 0.761 54.802 54.000 0.067 0.000 0.890 67 D CB 2.054 42.891 40.800 0.063 0.000 1.201 67 D HN -0.787 7.654 8.370 0.118 0.000 0.433 68 S N 4.628 120.351 115.700 0.039 0.000 2.348 68 S HA -0.367 4.122 4.470 0.032 0.000 0.221 68 S C 1.811 176.422 174.600 0.019 0.000 1.033 68 S CA 3.502 61.720 58.200 0.029 0.000 1.010 68 S CB 0.148 63.364 63.200 0.026 0.000 0.891 68 S HN 0.445 8.778 8.310 0.039 0.000 0.442 69 E N 1.050 121.262 120.200 0.020 0.000 2.114 69 E HA -0.361 4.002 4.350 0.021 0.000 0.199 69 E C 2.587 179.201 176.600 0.023 0.000 1.008 69 E CA 2.854 59.266 56.400 0.020 0.000 0.810 69 E CB -0.239 29.470 29.700 0.015 0.000 0.739 69 E HN -0.422 8.084 8.360 0.023 -0.132 0.456 70 V N -0.321 119.600 119.914 0.011 0.000 2.283 70 V HA -0.359 3.781 4.120 0.033 0.000 0.243 70 V C 1.735 177.767 176.094 -0.103 0.000 1.039 70 V CA 3.716 66.009 62.300 -0.011 0.000 1.016 70 V CB -0.294 31.526 31.823 -0.004 0.000 0.650 70 V HN -0.793 7.581 8.190 0.018 -0.173 0.449 71 L N -2.704 118.444 121.223 -0.125 0.000 2.447 71 L HA -0.296 3.844 4.340 -0.333 0.000 0.225 71 L C 2.204 179.042 176.870 -0.054 0.000 1.148 71 L CA 2.829 57.587 54.840 -0.137 0.000 0.808 71 L CB -1.390 40.661 42.059 -0.012 0.000 0.928 71 L HN 0.115 8.314 8.230 -0.051 0.000 0.448 72 T N 0.375 114.919 114.554 -0.017 0.000 2.983 72 T HA -0.179 4.165 4.350 -0.011 0.000 0.250 72 T C 2.059 176.747 174.700 -0.019 0.000 1.037 72 T CA 4.584 66.680 62.100 -0.007 0.000 1.142 72 T CB 0.011 68.882 68.868 0.004 0.000 0.876 72 T HN 0.022 8.072 8.240 -0.010 0.184 0.455 73 H N 4.047 123.051 119.070 -0.111 0.000 2.387 73 H HA -0.250 4.206 4.556 -0.167 0.000 0.299 73 H C 1.035 176.185 175.328 -0.297 0.000 1.099 73 H CA 3.398 59.324 56.048 -0.203 0.000 1.315 73 H CB 0.296 29.907 29.762 -0.252 0.000 1.380 73 H HN -0.234 8.015 8.280 0.090 0.084 0.513 74 Y N -5.585 114.635 120.300 -0.134 0.000 2.470 74 Y HA 0.025 4.521 4.550 -0.090 0.000 0.284 74 Y C -1.544 174.288 175.900 -0.113 0.000 1.188 74 Y CA 0.737 58.747 58.100 -0.150 0.000 1.269 74 Y CB -0.578 37.694 38.460 -0.313 0.000 1.094 74 Y HN -0.495 7.825 8.280 0.085 0.011 0.518 75 N N -4.847 113.846 118.700 -0.012 0.000 2.708 75 N HA -0.429 4.361 4.740 -0.020 -0.062 0.251 75 N C -0.926 174.602 175.510 0.030 0.000 1.123 75 N CA 1.020 54.068 53.050 -0.004 0.000 0.739 75 N CB -0.980 37.501 38.487 -0.010 0.000 1.113 75 N HN -0.322 7.792 8.380 -0.056 0.232 0.561 76 I N -1.657 118.932 120.570 0.032 0.000 2.742 76 I HA -0.229 3.994 4.170 0.089 0.000 0.287 76 I C 0.295 176.446 176.117 0.056 0.000 1.186 76 I CA 0.198 61.532 61.300 0.058 0.000 1.417 76 I CB -1.217 36.808 38.000 0.042 0.000 1.377 76 I HN -0.344 7.755 8.210 0.007 0.115 0.556 77 T N 3.718 118.312 114.554 0.066 0.000 3.839 77 T HA 0.242 4.625 4.350 0.055 0.000 0.230 77 T C -0.333 174.405 174.700 0.063 0.000 1.095 77 T CA -1.002 61.132 62.100 0.056 0.000 1.470 77 T CB 1.276 70.167 68.868 0.039 0.000 0.881 77 T HN 0.121 8.406 8.240 0.074 0.000 0.637 78 G N 0.111 108.963 108.800 0.087 0.000 3.715 78 G HA2 -0.161 3.843 3.960 0.073 0.000 0.228 78 G HA3 -0.161 3.840 3.960 0.068 0.000 0.228 78 G C -1.967 173.011 174.900 0.130 0.000 1.825 78 G CA 0.300 45.452 45.100 0.086 0.000 1.134 78 G HN -0.018 8.335 8.290 0.104 0.000 0.556 79 N N -4.244 114.573 118.700 0.195 0.000 2.727 79 N HA -0.409 4.771 4.740 0.447 -0.172 0.249 79 N C -1.252 174.490 175.510 0.388 0.000 1.048 79 N CA 0.708 53.984 53.050 0.376 0.000 0.714 79 N CB -0.983 37.680 38.487 0.294 0.000 0.959 79 N HN 0.090 8.573 8.380 0.171 0.000 0.544 80 T N -3.054 111.638 114.554 0.231 0.000 2.900 80 T HA -0.089 4.501 4.350 0.130 -0.162 0.307 80 T C -0.395 174.355 174.700 0.083 0.000 1.065 80 T CA 1.700 63.896 62.100 0.160 0.000 1.105 80 T CB 0.983 69.940 68.868 0.148 0.000 0.979 80 T HN -0.587 7.771 8.240 0.205 0.005 0.544 81 I N 4.161 124.736 120.570 0.008 0.000 2.382 81 I HA 0.352 4.440 4.170 -0.378 -0.145 0.286 81 I C -1.152 174.892 176.117 -0.123 0.000 1.002 81 I CA -0.998 60.207 61.300 -0.159 0.000 1.135 81 I CB 2.273 40.215 38.000 -0.096 0.000 1.288 81 I HN 0.385 8.483 8.210 0.021 0.125 0.448 82 C N 7.767 126.947 119.300 -0.199 0.000 2.329 82 C HA 0.802 5.552 4.460 0.032 -0.271 0.329 82 C C -1.219 173.727 174.990 -0.074 0.000 1.275 82 C CA -1.409 57.590 59.018 -0.031 0.000 1.726 82 C CB 2.487 30.337 27.740 0.184 0.000 2.291 82 C HN 0.700 8.631 8.230 -0.497 0.000 0.514 83 L N 6.570 127.794 121.223 0.002 0.000 2.283 83 L HA 0.792 5.316 4.340 -0.022 -0.197 0.281 83 L C -2.128 174.787 176.870 0.076 0.000 1.033 83 L CA -1.361 53.483 54.840 0.006 0.000 0.848 83 L CB 1.392 43.436 42.059 -0.024 0.000 1.226 83 L HN 0.700 8.837 8.230 0.025 0.107 0.429 84 F N 9.220 129.177 119.950 0.012 0.000 2.405 84 F HA 0.658 5.489 4.527 0.078 -0.256 0.355 84 F C -1.425 174.394 175.800 0.032 0.000 1.121 84 F CA -2.158 55.877 58.000 0.059 0.000 1.112 84 F CB 2.992 42.061 39.000 0.115 0.000 1.126 84 F HN 0.848 9.282 8.300 0.223 0.000 0.481 85 R N 8.406 128.909 120.500 0.005 0.000 2.666 85 R HA 0.350 4.891 4.340 0.118 -0.130 0.275 85 R C 0.438 176.824 176.300 0.142 0.000 1.266 85 R CA -1.418 54.722 56.100 0.067 0.000 1.401 85 R CB -0.972 29.315 30.300 -0.022 0.000 1.145 85 R HN 0.493 8.443 8.270 -0.347 0.112 0.581 86 L N 4.637 126.048 121.223 0.313 0.000 2.113 86 L HA -0.474 4.141 4.340 0.458 0.000 0.237 86 L C 0.749 177.717 176.870 0.163 0.000 1.113 86 L CA 3.658 58.669 54.840 0.285 0.000 0.837 86 L CB -0.379 41.776 42.059 0.160 0.000 0.929 86 L HN 0.365 8.798 8.230 0.338 0.000 0.449 87 V N -2.573 117.397 119.914 0.094 0.000 2.225 87 V HA -0.515 3.638 4.120 0.054 0.000 0.252 87 V C 1.272 177.393 176.094 0.045 0.000 1.055 87 V CA 3.163 65.497 62.300 0.056 0.000 1.032 87 V CB -1.478 30.367 31.823 0.037 0.000 0.655 87 V HN -0.363 7.881 8.190 0.090 0.000 0.458 88 D N -1.723 118.688 120.400 0.018 0.000 2.340 88 D HA -0.008 4.635 4.640 0.004 0.000 0.220 88 D C -1.120 175.159 176.300 -0.034 0.000 1.039 88 D CA 0.553 54.548 54.000 -0.008 0.000 0.866 88 D CB 0.260 41.043 40.800 -0.029 0.000 0.913 88 D HN -0.478 7.899 8.370 0.013 0.000 0.523 89 N N -3.436 115.260 118.700 -0.005 0.000 2.708 89 N HA -0.403 4.511 4.740 0.219 -0.043 0.249 89 N C -0.882 174.339 175.510 -0.482 0.000 1.097 89 N CA 1.412 54.443 53.050 -0.030 0.000 0.710 89 N CB -1.390 37.178 38.487 0.135 0.000 1.032 89 N HN 0.100 8.284 8.380 0.052 0.227 0.551 90 E N -1.843 118.062 120.200 -0.492 0.000 2.345 90 E HA -0.071 4.067 4.350 -0.354 0.000 0.259 90 E C -0.973 175.160 176.600 -0.777 0.000 1.117 90 E CA -0.512 55.608 56.400 -0.466 0.000 0.913 90 E CB 1.244 30.808 29.700 -0.228 0.000 1.057 90 E HN -0.569 7.582 8.360 -0.315 0.020 0.432 91 Q N 1.224 120.780 119.800 -0.406 0.000 2.650 91 Q HA 0.229 4.626 4.340 -0.210 -0.183 0.239 91 Q C -1.572 174.413 176.000 -0.024 0.000 0.893 91 Q CA -0.985 54.692 55.803 -0.209 0.000 0.755 91 Q CB 1.392 30.103 28.738 -0.046 0.000 1.349 91 Q HN 0.268 8.387 8.270 -0.252 0.000 0.461 92 L N 6.589 127.814 121.223 0.004 0.000 2.278 92 L HA 0.216 4.585 4.340 0.047 0.000 0.287 92 L C -1.096 175.816 176.870 0.070 0.000 1.072 92 L CA -1.450 53.418 54.840 0.047 0.000 0.819 92 L CB -0.769 41.328 42.059 0.064 0.000 1.176 92 L HN 0.524 8.647 8.230 -0.015 0.099 0.435 93 N N 4.239 122.987 118.700 0.080 0.000 2.645 93 N HA 0.038 4.835 4.740 0.095 0.000 0.233 93 N C -0.739 174.789 175.510 0.030 0.000 1.058 93 N CA -1.615 51.484 53.050 0.081 0.000 0.942 93 N CB -0.538 38.012 38.487 0.106 0.000 1.210 93 N HN 0.511 8.937 8.380 0.077 0.000 0.512 94 L N 5.211 126.415 121.223 -0.032 0.000 2.382 94 L HA 0.095 4.321 4.340 -0.189 0.000 0.259 94 L C -0.825 176.005 176.870 -0.067 0.000 1.291 94 L CA -0.287 54.464 54.840 -0.149 0.000 1.176 94 L CB -0.818 41.068 42.059 -0.287 0.000 1.373 94 L HN 0.617 8.745 8.230 -0.025 0.087 0.426 95 E N 4.466 124.655 120.200 -0.019 0.000 3.638 95 E HA -0.025 4.357 4.350 0.053 0.000 0.289 95 E C 0.909 177.514 176.600 0.008 0.000 1.464 95 E CA 0.226 56.640 56.400 0.023 0.000 1.396 95 E CB 0.638 30.361 29.700 0.039 0.000 1.303 95 E HN -0.197 8.125 8.360 -0.015 0.029 0.785 96 D N 0.254 120.670 120.400 0.027 0.000 2.158 96 D HA -0.387 4.265 4.640 0.020 0.000 0.197 96 D C 1.791 178.093 176.300 0.004 0.000 0.995 96 D CA 3.805 57.816 54.000 0.019 0.000 0.846 96 D CB 0.043 40.858 40.800 0.026 0.000 0.941 96 D HN 0.580 8.974 8.370 0.040 0.000 0.456 97 E N -4.107 116.098 120.200 0.007 0.000 2.396 97 E HA -0.241 4.273 4.350 0.015 -0.155 0.200 97 E C 0.440 177.038 176.600 -0.004 0.000 1.023 97 E CA 2.581 58.988 56.400 0.011 0.000 0.857 97 E CB -0.717 28.998 29.700 0.026 0.000 0.775 97 E HN 0.431 8.786 8.360 0.014 0.014 0.525 98 D N -4.900 115.472 120.400 -0.047 0.000 2.502 98 D HA 0.192 4.793 4.640 -0.065 0.000 0.232 98 D C 0.122 176.359 176.300 -0.106 0.000 1.137 98 D CA 0.868 54.799 54.000 -0.114 0.000 0.827 98 D CB 2.763 43.379 40.800 -0.307 0.000 1.141 98 D HN 0.057 8.190 8.370 -0.042 0.212 0.517 99 I N -0.222 120.314 120.570 -0.057 0.000 2.867 99 I HA -0.160 3.981 4.170 -0.049 0.000 0.265 99 I C 1.905 178.001 176.117 -0.034 0.000 1.162 99 I CA 0.716 61.996 61.300 -0.033 0.000 1.471 99 I CB -0.351 37.662 38.000 0.021 0.000 1.123 99 I HN 0.202 8.163 8.210 -0.038 0.226 0.440 100 E N 2.259 122.447 120.200 -0.021 0.000 2.118 100 E HA -0.262 4.076 4.350 -0.020 0.000 0.195 100 E C 0.564 177.150 176.600 -0.023 0.000 0.992 100 E CA 3.012 59.402 56.400 -0.017 0.000 0.804 100 E CB -0.104 29.592 29.700 -0.006 0.000 0.741 100 E HN 0.154 8.393 8.360 -0.015 0.112 0.458 101 S N -3.440 112.247 115.700 -0.020 0.000 2.751 101 S HA 0.130 4.589 4.470 -0.019 0.000 0.247 101 S C -0.977 173.612 174.600 -0.018 0.000 1.103 101 S CA -2.032 56.160 58.200 -0.015 0.000 1.090 101 S CB -0.264 62.936 63.200 0.000 0.000 0.928 101 S HN -0.322 7.965 8.310 -0.020 0.011 0.502 102 I N 2.868 123.416 120.570 -0.037 0.000 2.752 102 I HA -0.193 3.998 4.170 -0.044 -0.047 0.287 102 I C -1.728 174.375 176.117 -0.023 0.000 1.188 102 I CA 1.322 62.597 61.300 -0.043 0.000 1.427 102 I CB 1.133 39.095 38.000 -0.063 0.000 1.365 102 I HN -0.653 7.367 8.210 -0.045 0.163 0.585 103 D N 7.758 128.158 120.400 -0.001 0.000 2.645 103 D HA 0.198 4.839 4.640 0.000 0.000 0.228 103 D C -0.050 176.270 176.300 0.033 0.000 1.148 103 D CA -0.892 53.117 54.000 0.014 0.000 0.860 103 D CB 3.478 44.295 40.800 0.027 0.000 1.548 103 D HN -0.428 7.945 8.370 0.005 0.000 0.460 104 A N 2.233 125.074 122.820 0.034 0.000 1.958 104 A HA -0.267 4.087 4.320 0.056 0.000 0.221 104 A C 1.680 179.314 177.584 0.083 0.000 1.178 104 A CA 3.800 55.870 52.037 0.056 0.000 0.642 104 A CB -0.413 18.617 19.000 0.050 0.000 0.816 104 A HN 0.550 8.713 8.150 0.023 0.000 0.453 105 T N -0.680 113.921 114.554 0.078 0.000 2.708 105 T HA -0.326 4.086 4.350 0.103 0.000 0.266 105 T C 2.117 176.895 174.700 0.130 0.000 1.037 105 T CA 4.616 66.774 62.100 0.096 0.000 1.146 105 T CB -0.616 68.297 68.868 0.075 0.000 0.865 105 T HN 0.041 8.301 8.240 0.060 0.016 0.435 106 K N 1.912 122.392 120.400 0.134 0.000 1.991 106 K HA -0.316 4.183 4.320 0.297 0.000 0.212 106 K C 2.073 178.824 176.600 0.253 0.000 1.049 106 K CA 3.267 59.690 56.287 0.227 0.000 0.932 106 K CB -0.563 32.029 32.500 0.154 0.000 0.717 106 K HN -0.838 7.391 8.250 0.099 0.080 0.441 107 L N -0.776 120.505 121.223 0.098 0.000 1.971 107 L HA -0.456 3.874 4.340 -0.017 0.000 0.215 107 L C 2.059 178.963 176.870 0.056 0.000 1.072 107 L CA 3.306 58.171 54.840 0.042 0.000 0.758 107 L CB -0.161 41.908 42.059 0.017 0.000 0.889 107 L HN 0.096 8.363 8.230 0.063 0.000 0.433 108 S N -2.997 112.764 115.700 0.101 0.000 2.419 108 S HA -0.317 4.153 4.470 -0.000 0.000 0.235 108 S C 2.291 176.983 174.600 0.154 0.000 1.019 108 S CA 3.348 61.650 58.200 0.170 0.000 0.982 108 S CB -0.817 62.593 63.200 0.350 0.000 0.789 108 S HN -0.187 8.195 8.310 0.120 0.000 0.490 109 R N 2.667 123.268 120.500 0.168 0.000 2.060 109 R HA -0.213 4.203 4.340 0.127 0.000 0.225 109 R C 2.088 178.434 176.300 0.076 0.000 1.155 109 R CA 2.595 58.772 56.100 0.129 0.000 0.930 109 R CB -0.586 29.785 30.300 0.119 0.000 0.829 109 R HN -0.203 7.947 8.270 0.187 0.232 0.433 110 F N -1.272 118.655 119.950 -0.038 0.000 2.111 110 F HA -0.389 4.118 4.527 -0.034 0.000 0.300 110 F C 2.737 178.471 175.800 -0.109 0.000 1.088 110 F CA 4.129 62.095 58.000 -0.057 0.000 1.243 110 F CB -0.564 38.406 39.000 -0.051 0.000 0.996 110 F HN 0.170 8.802 8.300 0.553 0.000 0.483 111 I N -1.829 118.725 120.570 -0.027 0.000 2.113 111 I HA -0.671 3.393 4.170 -0.177 0.000 0.238 111 I C 1.372 177.358 176.117 -0.217 0.000 1.070 111 I CA 4.070 65.203 61.300 -0.279 0.000 1.332 111 I CB -0.189 37.348 38.000 -0.772 0.000 1.044 111 I HN 0.047 8.252 8.210 0.002 0.006 0.402 112 E N -0.679 119.452 120.200 -0.114 0.000 2.333 112 E HA -0.325 4.223 4.350 0.329 0.000 0.200 112 E C 1.790 178.430 176.600 0.068 0.000 1.010 112 E CA 2.640 59.144 56.400 0.173 0.000 0.841 112 E CB -0.057 29.830 29.700 0.312 0.000 0.757 112 E HN -0.422 7.689 8.360 -0.146 0.161 0.508 113 I N -3.549 117.017 120.570 -0.006 0.000 2.585 113 I HA -0.177 3.977 4.170 -0.026 0.000 0.254 113 I C 0.029 176.128 176.117 -0.030 0.000 1.129 113 I CA 0.701 61.977 61.300 -0.041 0.000 1.455 113 I CB 0.961 38.884 38.000 -0.129 0.000 1.111 113 I HN -0.260 7.742 8.210 -0.025 0.193 0.433 114 N N -2.466 116.219 118.700 -0.025 0.000 2.416 114 N HA 0.221 4.951 4.740 -0.017 0.000 0.267 114 N C 0.157 175.655 175.510 -0.019 0.000 1.294 114 N CA -0.229 52.810 53.050 -0.019 0.000 0.891 114 N CB 1.155 39.636 38.487 -0.011 0.000 1.238 114 N HN -0.237 8.022 8.380 -0.031 0.102 0.508 115 S N 0.749 116.445 115.700 -0.006 0.000 2.930 115 S HA -0.038 4.424 4.470 -0.013 0.000 0.257 115 S C -0.155 174.467 174.600 0.037 0.000 1.208 115 S CA -0.177 58.031 58.200 0.014 0.000 1.233 115 S CB -0.874 62.370 63.200 0.073 0.000 0.900 115 S HN -0.156 8.097 8.310 0.005 0.060 0.472 116 L N 0.000 121.233 121.223 0.017 0.000 2.949 116 L HA 0.000 4.357 4.340 0.028 0.000 0.249 116 L CA 0.000 54.851 54.840 0.019 0.000 0.813 116 L CB 0.000 42.062 42.059 0.005 0.000 0.961 116 L HN 0.000 8.106 8.230 0.003 0.125 0.502