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 2rov_1_A DATA FIRST_RESID 1 DATA SEQUENCE SRLEGWLSLP VRNNTKKFGW VKKYVIVSSK KILFYDSEQD KEQSNPYMVL DATA SEQUENCE DIDKLFHVRP VTQTDVYRAD AKEIPRIFQI LYANEGISSA KNLLLLANST DATA SEQUENCE EEQQKWVSRL VKKIPKK 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 S HA 0.000 4.436 4.470 -0.057 0.000 0.327 1 S C 0.000 174.556 174.600 -0.073 0.000 1.055 1 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 1 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 2 R N -0.559 119.885 120.500 -0.094 0.000 2.844 2 R HA 0.368 4.629 4.340 -0.131 0.000 0.264 2 R C -0.829 175.349 176.300 -0.203 0.000 1.077 2 R CA -1.050 54.969 56.100 -0.134 0.000 0.953 2 R CB 0.730 30.958 30.300 -0.121 0.000 1.272 2 R HN 0.028 8.465 8.270 -0.087 -0.219 0.447 3 L N 1.386 122.419 121.223 -0.316 0.000 2.737 3 L HA -0.105 3.871 4.340 -0.607 0.000 0.275 3 L C -0.808 175.727 176.870 -0.559 0.000 1.179 3 L CA 1.300 55.780 54.840 -0.600 0.000 0.970 3 L CB 0.106 41.684 42.059 -0.802 0.000 1.268 3 L HN 0.343 8.408 8.230 -0.276 0.000 0.485 4 E N 1.094 121.072 120.200 -0.369 0.000 2.407 4 E HA 1.011 5.662 4.350 0.126 -0.226 0.279 4 E C -1.184 175.576 176.600 0.267 0.000 1.012 4 E CA -1.819 54.609 56.400 0.045 0.000 0.800 4 E CB 4.235 34.001 29.700 0.109 0.000 1.276 4 E HN -0.241 7.903 8.360 -0.360 0.000 0.452 5 G N -0.881 108.095 108.800 0.293 0.000 2.373 5 G HA2 -0.079 3.631 3.960 -0.417 0.000 0.250 5 G HA3 -0.079 4.012 3.960 0.218 0.000 0.250 5 G C -3.506 171.022 174.900 -0.620 0.000 1.304 5 G CA 0.321 45.344 45.100 -0.129 0.000 0.948 5 G HN 0.030 8.559 8.290 0.398 0.000 0.474 6 W N -0.300 120.860 121.300 -0.234 0.000 2.538 6 W HA 0.651 5.412 4.660 -0.240 -0.244 0.322 6 W C -0.911 175.478 176.519 -0.217 0.000 1.028 6 W CA -1.043 56.156 57.345 -0.243 0.000 1.228 6 W CB 1.960 31.278 29.460 -0.237 0.000 1.356 6 W HN -0.032 8.263 8.180 0.192 0.000 0.452 7 L N 2.203 123.381 121.223 -0.076 0.000 2.341 7 L HA 0.633 4.970 4.340 -0.202 -0.118 0.267 7 L C -0.747 176.098 176.870 -0.042 0.000 1.009 7 L CA -1.928 52.793 54.840 -0.198 0.000 0.819 7 L CB 4.853 46.624 42.059 -0.479 0.000 1.323 7 L HN 0.417 8.610 8.230 -0.062 0.000 0.425 8 S N 0.663 116.304 115.700 -0.097 0.000 2.525 8 S HA 0.474 5.170 4.470 0.135 -0.145 0.278 8 S C -0.433 174.260 174.600 0.155 0.000 1.234 8 S CA -1.289 56.935 58.200 0.040 0.000 1.058 8 S CB 0.932 64.088 63.200 -0.073 0.000 0.983 8 S HN -0.021 8.159 8.310 -0.216 0.000 0.495 9 L N 3.771 125.181 121.223 0.312 0.000 2.354 9 L HA 0.677 5.355 4.340 0.313 -0.150 0.269 9 L C -1.396 175.670 176.870 0.327 0.000 1.005 9 L CA -3.377 51.647 54.840 0.307 0.000 0.819 9 L CB 2.452 44.616 42.059 0.175 0.000 1.311 9 L HN -0.233 8.241 8.230 0.291 -0.069 0.423 10 P HA 0.046 4.541 4.420 -0.300 -0.255 0.259 10 P C -1.078 176.223 177.300 0.001 0.000 1.211 10 P CA -0.282 62.779 63.100 -0.064 0.000 0.810 10 P CB -0.757 30.831 31.700 -0.187 0.000 0.815 11 V N -1.480 118.428 119.914 -0.011 0.000 2.581 11 V HA 0.335 4.476 4.120 0.034 0.000 0.303 11 V C -0.782 175.314 176.094 0.003 0.000 1.041 11 V CA -2.879 59.430 62.300 0.016 0.000 0.907 11 V CB 2.884 34.723 31.823 0.027 0.000 0.994 11 V HN -0.490 7.540 8.190 -0.085 0.109 0.442 12 R N 5.586 126.100 120.500 0.023 0.000 2.608 12 R HA 0.246 4.860 4.340 0.006 -0.271 0.277 12 R C 0.176 176.471 176.300 -0.008 0.000 1.341 12 R CA -0.506 55.602 56.100 0.014 0.000 1.199 12 R CB -1.766 28.554 30.300 0.033 0.000 1.156 12 R HN 0.461 8.750 8.270 0.032 0.000 0.558 13 N N 3.457 122.136 118.700 -0.035 0.000 2.331 13 N HA -0.148 4.581 4.740 -0.017 0.000 0.180 13 N C 0.028 175.519 175.510 -0.031 0.000 1.019 13 N CA 2.295 55.325 53.050 -0.032 0.000 0.881 13 N CB 0.269 38.727 38.487 -0.048 0.000 0.972 13 N HN 0.050 8.394 8.380 -0.059 0.000 0.435 14 N N -1.968 116.707 118.700 -0.041 0.000 2.523 14 N HA 0.061 4.784 4.740 -0.028 0.000 0.209 14 N C 0.276 175.774 175.510 -0.020 0.000 1.039 14 N CA 1.527 54.556 53.050 -0.034 0.000 1.002 14 N CB 0.623 39.080 38.487 -0.051 0.000 1.270 14 N HN 0.040 8.365 8.380 -0.054 0.023 0.481 15 T N -3.499 111.045 114.554 -0.017 0.000 3.949 15 T HA -0.048 4.304 4.350 0.005 0.000 0.325 15 T C -0.899 173.809 174.700 0.012 0.000 0.893 15 T CA 1.699 63.798 62.100 -0.001 0.000 1.221 15 T CB -0.170 68.697 68.868 -0.003 0.000 1.023 15 T HN -0.292 7.930 8.240 -0.029 0.000 0.504 16 K N -0.816 119.586 120.400 0.004 0.000 2.350 16 K HA 0.118 4.474 4.320 0.060 0.000 0.196 16 K C -0.216 176.400 176.600 0.026 0.000 1.084 16 K CA 0.043 56.350 56.287 0.032 0.000 0.967 16 K CB 0.768 33.282 32.500 0.022 0.000 0.950 16 K HN -0.436 7.805 8.250 -0.016 0.000 0.512 17 K N 0.462 120.808 120.400 -0.089 0.000 2.230 17 K HA -0.078 3.937 4.320 -0.509 0.000 0.253 17 K C -1.745 174.717 176.600 -0.231 0.000 1.008 17 K CA 0.166 56.269 56.287 -0.306 0.000 0.910 17 K CB 0.437 32.761 32.500 -0.293 0.000 0.994 17 K HN -0.527 7.677 8.250 -0.076 0.000 0.495 18 F N -2.104 117.713 119.950 -0.222 0.000 2.659 18 F HA 0.975 5.513 4.527 -0.239 -0.154 0.342 18 F C -0.720 174.740 175.800 -0.567 0.000 1.168 18 F CA -2.982 54.830 58.000 -0.314 0.000 1.003 18 F CB 1.523 40.356 39.000 -0.279 0.000 1.267 18 F HN -0.142 7.368 8.300 -1.317 0.000 0.463 19 G N 2.242 110.797 108.800 -0.409 0.000 3.311 19 G HA2 0.178 3.604 3.960 -0.891 0.000 0.169 19 G HA3 0.178 3.906 3.960 -0.388 0.000 0.169 19 G C -2.684 171.645 174.900 -0.952 0.000 1.852 19 G CA -0.820 43.876 45.100 -0.673 0.000 1.010 19 G HN 0.661 8.810 8.290 -0.236 0.000 0.530 20 W N -3.947 117.366 121.300 0.021 0.000 3.167 20 W HA 0.446 5.320 4.660 0.027 -0.198 0.324 20 W C -1.520 175.008 176.519 0.015 0.000 1.230 20 W CA -1.110 56.245 57.345 0.017 0.000 1.184 20 W CB 3.450 32.910 29.460 -0.001 0.000 1.414 20 W HN -0.301 7.846 8.180 -0.056 0.000 0.551 21 V N 0.673 120.771 119.914 0.307 0.000 2.737 21 V HA 0.184 4.395 4.120 0.151 0.000 0.298 21 V C -1.617 174.588 176.094 0.186 0.000 1.163 21 V CA -1.660 60.751 62.300 0.184 0.000 0.925 21 V CB 2.717 34.618 31.823 0.130 0.000 1.037 21 V HN 0.038 8.554 8.190 0.385 -0.096 0.433 22 K N 9.309 129.805 120.400 0.160 0.000 2.336 22 K HA -0.034 4.515 4.320 0.195 -0.112 0.290 22 K C -0.856 176.011 176.600 0.445 0.000 1.067 22 K CA 0.708 57.136 56.287 0.234 0.000 0.962 22 K CB -0.020 32.562 32.500 0.137 0.000 1.008 22 K HN 0.348 8.665 8.250 0.111 0.000 0.467 23 K N 4.291 124.911 120.400 0.367 0.000 2.203 23 K HA 0.261 4.850 4.320 0.448 0.000 0.251 23 K C -1.003 175.622 176.600 0.042 0.000 0.944 23 K CA -2.543 53.939 56.287 0.325 0.000 0.829 23 K CB 2.380 35.057 32.500 0.294 0.000 1.125 23 K HN 0.709 9.007 8.250 0.253 0.104 0.430 24 Y N 4.989 125.039 120.300 -0.417 0.000 2.674 24 Y HA 0.265 4.361 4.550 -1.169 -0.248 0.354 24 Y C -0.500 175.174 175.900 -0.377 0.000 1.089 24 Y CA -0.711 56.890 58.100 -0.831 0.000 1.444 24 Y CB -0.475 37.358 38.460 -1.045 0.000 1.187 24 Y HN -0.116 8.133 8.280 -0.051 0.000 0.523 25 V N 7.745 127.587 119.914 -0.121 0.000 2.427 25 V HA 0.224 4.116 4.120 -0.584 -0.123 0.286 25 V C -1.361 174.873 176.094 0.233 0.000 1.034 25 V CA -0.648 61.480 62.300 -0.286 0.000 0.893 25 V CB 1.435 32.848 31.823 -0.684 0.000 0.982 25 V HN 0.403 8.467 8.190 -0.210 0.000 0.452 26 I N 5.589 126.224 120.570 0.110 0.000 2.497 26 I HA 0.428 4.832 4.170 0.091 -0.179 0.284 26 I C -0.701 175.431 176.117 0.026 0.000 1.060 26 I CA -1.187 60.170 61.300 0.095 0.000 1.071 26 I CB 2.767 40.802 38.000 0.057 0.000 1.216 26 I HN 0.674 8.857 8.210 -0.044 0.000 0.442 27 V N 8.300 128.179 119.914 -0.059 0.000 2.356 27 V HA 0.176 4.375 4.120 0.007 -0.075 0.258 27 V C -0.832 175.221 176.094 -0.068 0.000 1.065 27 V CA -0.615 61.654 62.300 -0.052 0.000 0.935 27 V CB -1.704 30.064 31.823 -0.092 0.000 1.061 27 V HN 0.778 8.756 8.190 -0.183 0.102 0.484 28 S N 7.928 123.610 115.700 -0.030 0.000 2.632 28 S HA 0.029 4.470 4.470 -0.047 0.000 0.267 28 S C -0.044 174.534 174.600 -0.037 0.000 1.276 28 S CA -1.243 56.937 58.200 -0.033 0.000 0.998 28 S CB 1.282 64.476 63.200 -0.010 0.000 0.953 28 S HN -0.022 8.284 8.310 -0.006 0.000 0.547 29 S N 2.605 118.281 115.700 -0.039 0.000 2.714 29 S HA -0.177 4.266 4.470 -0.044 0.000 0.318 29 S C -0.515 174.068 174.600 -0.029 0.000 1.219 29 S CA 2.428 60.606 58.200 -0.037 0.000 1.175 29 S CB -0.742 62.438 63.200 -0.034 0.000 0.961 29 S HN 0.314 8.601 8.310 -0.039 0.000 0.518 30 K N -1.677 118.705 120.400 -0.030 0.000 3.160 30 K HA -0.443 3.860 4.320 -0.028 0.000 0.280 30 K C -1.555 175.031 176.600 -0.022 0.000 1.154 30 K CA 1.340 57.611 56.287 -0.026 0.000 0.822 30 K CB -1.889 30.596 32.500 -0.025 0.000 1.239 30 K HN 0.370 8.599 8.250 -0.034 0.000 0.489 31 K N -3.605 116.783 120.400 -0.019 0.000 2.568 31 K HA 0.290 4.601 4.320 -0.015 0.000 0.273 31 K C -2.322 174.277 176.600 -0.001 0.000 0.951 31 K CA -0.919 55.361 56.287 -0.012 0.000 0.854 31 K CB 4.020 36.515 32.500 -0.008 0.000 1.424 31 K HN -0.259 7.864 8.250 -0.022 0.114 0.427 32 I N 2.058 122.633 120.570 0.008 0.000 2.436 32 I HA 0.182 4.375 4.170 0.039 0.000 0.289 32 I C -1.703 174.443 176.117 0.049 0.000 1.010 32 I CA -0.800 60.524 61.300 0.040 0.000 1.098 32 I CB 2.070 40.106 38.000 0.060 0.000 1.266 32 I HN 0.736 8.945 8.210 -0.001 0.000 0.434 33 L N 5.130 126.376 121.223 0.037 0.000 2.334 33 L HA 0.576 4.982 4.340 -0.047 -0.095 0.273 33 L C -1.426 175.381 176.870 -0.105 0.000 1.013 33 L CA -0.959 53.865 54.840 -0.027 0.000 0.816 33 L CB 3.333 45.432 42.059 0.068 0.000 1.278 33 L HN 0.781 8.926 8.230 0.034 0.105 0.431 34 F N -0.349 119.370 119.950 -0.385 0.000 2.547 34 F HA 0.417 4.925 4.527 -0.032 0.000 0.316 34 F C -1.261 174.247 175.800 -0.487 0.000 1.121 34 F CA -0.735 57.125 58.000 -0.233 0.000 0.911 34 F CB 4.294 43.256 39.000 -0.062 0.000 1.179 34 F HN 0.606 8.698 8.300 -0.347 0.000 0.443 35 Y N 1.346 121.763 120.300 0.197 0.000 2.638 35 Y HA 0.214 4.893 4.550 0.215 0.000 0.339 35 Y C -0.973 174.995 175.900 0.112 0.000 1.084 35 Y CA -0.723 57.458 58.100 0.135 0.000 1.068 35 Y CB 3.457 41.901 38.460 -0.027 0.000 1.294 35 Y HN 0.703 8.986 8.280 0.179 0.105 0.480 36 D N -0.781 119.773 120.400 0.257 0.000 2.423 36 D HA 0.194 4.946 4.640 0.187 0.000 0.212 36 D C -0.628 175.866 176.300 0.323 0.000 1.060 36 D CA 0.669 54.781 54.000 0.186 0.000 0.872 36 D CB 1.554 42.368 40.800 0.024 0.000 1.012 36 D HN 0.568 9.120 8.370 0.304 0.000 0.503 37 S N -2.930 112.940 115.700 0.283 0.000 2.636 37 S HA 0.151 5.011 4.470 0.650 0.000 0.266 37 S C -0.903 173.795 174.600 0.163 0.000 1.147 37 S CA -0.414 57.999 58.200 0.355 0.000 0.815 37 S CB 2.837 66.207 63.200 0.284 0.000 1.119 37 S HN -0.830 7.624 8.310 0.241 0.000 0.470 38 E N 2.194 122.504 120.200 0.182 0.000 2.106 38 E HA -0.197 4.054 4.350 -0.165 0.000 0.192 38 E C 1.858 178.446 176.600 -0.021 0.000 0.984 38 E CA 3.501 59.906 56.400 0.008 0.000 0.806 38 E CB 0.099 29.848 29.700 0.083 0.000 0.750 38 E HN 0.439 8.992 8.360 0.321 0.000 0.458 39 Q N -2.904 116.924 119.800 0.046 0.000 2.135 39 Q HA -0.287 4.225 4.340 0.017 -0.162 0.204 39 Q C 1.712 177.730 176.000 0.029 0.000 0.981 39 Q CA 3.781 59.605 55.803 0.035 0.000 0.856 39 Q CB -0.342 28.431 28.738 0.058 0.000 0.902 39 Q HN 0.009 8.336 8.270 0.095 0.000 0.425 40 D N -2.510 117.923 120.400 0.055 0.000 2.194 40 D HA -0.180 4.515 4.640 0.093 0.000 0.204 40 D C 1.678 178.009 176.300 0.052 0.000 0.964 40 D CA 3.309 57.367 54.000 0.097 0.000 0.846 40 D CB -0.204 40.706 40.800 0.182 0.000 0.962 40 D HN -0.235 8.162 8.370 0.074 0.017 0.490 41 K N 0.056 120.367 120.400 -0.149 0.000 2.025 41 K HA -0.202 3.723 4.320 -0.658 0.000 0.207 41 K C 2.781 179.220 176.600 -0.268 0.000 1.049 41 K CA 2.729 58.712 56.287 -0.507 0.000 0.933 41 K CB 0.113 32.088 32.500 -0.874 0.000 0.714 41 K HN -0.580 7.490 8.250 -0.135 0.099 0.438 42 E N -2.522 117.573 120.200 -0.175 0.000 2.204 42 E HA -0.269 4.005 4.350 -0.126 0.000 0.195 42 E C 1.461 178.031 176.600 -0.050 0.000 0.990 42 E CA 2.087 58.424 56.400 -0.105 0.000 0.821 42 E CB -0.719 28.939 29.700 -0.071 0.000 0.750 42 E HN 0.007 8.268 8.360 -0.165 0.000 0.477 43 Q N -1.519 118.269 119.800 -0.021 0.000 2.322 43 Q HA 0.051 4.395 4.340 0.007 0.000 0.203 43 Q C -0.471 175.551 176.000 0.035 0.000 0.923 43 Q CA -0.631 55.180 55.803 0.013 0.000 0.949 43 Q CB -0.122 28.635 28.738 0.032 0.000 1.039 43 Q HN -0.552 7.574 8.270 -0.025 0.129 0.496 44 S N -1.886 113.835 115.700 0.035 0.000 3.682 44 S HA -0.388 4.142 4.470 0.100 0.000 0.354 44 S C -0.897 173.783 174.600 0.135 0.000 1.034 44 S CA 1.113 59.363 58.200 0.082 0.000 1.084 44 S CB -1.001 62.229 63.200 0.050 0.000 0.903 44 S HN -0.166 7.936 8.310 -0.007 0.204 0.470 45 N N 0.281 119.098 118.700 0.195 0.000 2.976 45 N HA 0.399 5.222 4.740 0.137 0.000 0.255 45 N C -2.587 173.092 175.510 0.281 0.000 1.312 45 N CA -2.122 51.044 53.050 0.195 0.000 0.897 45 N CB 2.002 40.584 38.487 0.158 0.000 1.184 45 N HN 0.233 8.730 8.380 0.194 0.000 0.497 46 P HA 0.096 4.163 4.420 -0.735 -0.088 0.275 46 P C -1.226 176.024 177.300 -0.084 0.000 1.276 46 P CA -0.254 62.726 63.100 -0.200 0.000 0.782 46 P CB -0.272 31.293 31.700 -0.226 0.000 0.851 47 Y N 7.110 127.319 120.300 -0.152 0.000 2.256 47 Y HA -0.334 4.210 4.550 -0.009 0.000 0.288 47 Y C -0.428 175.430 175.900 -0.071 0.000 1.155 47 Y CA 2.555 60.629 58.100 -0.043 0.000 1.203 47 Y CB 0.991 39.471 38.460 0.035 0.000 0.980 47 Y HN 0.142 8.433 8.280 0.018 0.000 0.530 48 M N -5.797 113.750 119.600 -0.089 0.000 2.603 48 M HA 0.114 4.460 4.480 -0.223 0.000 0.275 48 M C -2.690 173.576 176.300 -0.057 0.000 1.226 48 M CA -0.114 55.095 55.300 -0.152 0.000 0.870 48 M CB 3.974 36.422 32.600 -0.253 0.000 1.716 48 M HN -0.476 7.762 8.290 -0.053 0.020 0.482 49 V N 2.209 122.081 119.914 -0.070 0.000 2.752 49 V HA 0.550 4.858 4.120 0.024 -0.174 0.302 49 V C -2.204 173.862 176.094 -0.046 0.000 1.133 49 V CA -1.909 60.373 62.300 -0.031 0.000 0.919 49 V CB 1.976 33.769 31.823 -0.050 0.000 1.026 49 V HN -0.008 8.118 8.190 -0.108 0.000 0.429 50 L N 6.349 127.549 121.223 -0.039 0.000 2.341 50 L HA 0.324 4.611 4.340 -0.087 0.000 0.267 50 L C -1.745 175.091 176.870 -0.058 0.000 1.009 50 L CA -1.541 53.239 54.840 -0.100 0.000 0.819 50 L CB 2.890 44.782 42.059 -0.279 0.000 1.323 50 L HN 0.655 8.774 8.230 0.014 0.119 0.425 51 D N 1.248 121.617 120.400 -0.052 0.000 2.274 51 D HA 0.231 4.852 4.640 -0.031 0.000 0.239 51 D C 0.421 176.694 176.300 -0.045 0.000 1.104 51 D CA -0.286 53.691 54.000 -0.039 0.000 0.840 51 D CB 1.077 41.857 40.800 -0.034 0.000 1.100 51 D HN 0.177 8.519 8.370 -0.047 0.000 0.477 52 I N 2.523 123.073 120.570 -0.034 0.000 2.264 52 I HA -0.480 3.680 4.170 -0.017 0.000 0.248 52 I C 1.538 177.624 176.117 -0.051 0.000 1.111 52 I CA 3.507 64.790 61.300 -0.029 0.000 1.382 52 I CB 0.092 38.080 38.000 -0.020 0.000 1.060 52 I HN 0.494 8.688 8.210 -0.028 0.000 0.418 53 D N -2.240 118.124 120.400 -0.060 0.000 2.264 53 D HA -0.202 4.391 4.640 -0.077 0.000 0.208 53 D C 0.722 176.939 176.300 -0.140 0.000 0.966 53 D CA 2.182 56.133 54.000 -0.082 0.000 0.864 53 D CB -0.381 40.381 40.800 -0.063 0.000 0.933 53 D HN 0.360 8.689 8.370 -0.049 0.011 0.499 54 K N -3.285 117.030 120.400 -0.140 0.000 2.296 54 K HA -0.116 4.028 4.320 -0.293 0.000 0.200 54 K C 0.578 176.954 176.600 -0.374 0.000 1.048 54 K CA 0.460 56.608 56.287 -0.232 0.000 0.966 54 K CB 0.560 32.997 32.500 -0.104 0.000 0.754 54 K HN -0.495 7.536 8.250 -0.092 0.164 0.466 55 L N -0.682 120.434 121.223 -0.177 0.000 2.559 55 L HA -0.318 4.235 4.340 0.052 -0.181 0.282 55 L C 0.104 176.843 176.870 -0.219 0.000 1.232 55 L CA 1.277 56.068 54.840 -0.082 0.000 0.885 55 L CB -0.169 41.905 42.059 0.025 0.000 1.131 55 L HN -0.751 7.265 8.230 -0.109 0.149 0.498 56 F N 2.370 122.371 119.950 0.085 0.000 2.437 56 F HA 0.096 4.607 4.527 -0.026 0.000 0.288 56 F C 0.167 175.954 175.800 -0.023 0.000 1.085 56 F CA 1.424 59.439 58.000 0.025 0.000 1.430 56 F CB 1.579 40.617 39.000 0.064 0.000 1.120 56 F HN 0.024 8.347 8.300 0.236 0.119 0.556 57 H N -3.740 115.488 119.070 0.262 0.000 3.120 57 H HA 0.184 4.829 4.556 0.149 0.000 0.314 57 H C -2.374 173.060 175.328 0.176 0.000 1.151 57 H CA 0.052 56.208 56.048 0.181 0.000 1.404 57 H CB 3.539 33.394 29.762 0.156 0.000 2.031 57 H HN -0.607 7.886 8.280 0.355 0.000 0.513 58 V N 5.134 125.259 119.914 0.352 0.000 2.378 58 V HA 0.584 5.020 4.120 0.278 -0.149 0.288 58 V C -0.663 175.560 176.094 0.216 0.000 1.016 58 V CA -1.101 61.361 62.300 0.271 0.000 0.840 58 V CB 0.861 32.831 31.823 0.245 0.000 0.994 58 V HN 0.327 8.763 8.190 0.410 0.000 0.431 59 R N 6.684 127.299 120.500 0.193 0.000 2.707 59 R HA 0.511 4.924 4.340 0.121 0.000 0.272 59 R C -3.050 173.349 176.300 0.166 0.000 1.011 59 R CA -3.667 52.514 56.100 0.136 0.000 0.893 59 R CB 1.981 32.320 30.300 0.065 0.000 1.233 59 R HN 0.304 8.702 8.270 0.214 0.000 0.464 60 P HA -0.083 4.481 4.420 0.239 0.000 0.270 60 P C -0.821 176.548 177.300 0.116 0.000 1.223 60 P CA -0.151 63.043 63.100 0.157 0.000 0.785 60 P CB 0.398 32.164 31.700 0.110 0.000 0.923 61 V N -2.309 117.670 119.914 0.109 0.000 3.369 61 V HA 0.359 4.526 4.120 0.078 0.000 0.309 61 V C -0.715 175.422 176.094 0.071 0.000 1.069 61 V CA -2.553 59.796 62.300 0.081 0.000 1.042 61 V CB 1.458 33.325 31.823 0.074 0.000 1.192 61 V HN 0.166 8.431 8.190 0.125 0.000 0.447 62 T N -6.651 107.944 114.554 0.069 0.000 2.742 62 T HA 0.180 4.566 4.350 0.059 0.000 0.282 62 T C 0.983 175.728 174.700 0.076 0.000 1.025 62 T CA -2.070 60.069 62.100 0.064 0.000 1.020 62 T CB 2.371 71.272 68.868 0.054 0.000 1.317 62 T HN -0.607 7.676 8.240 0.072 0.000 0.538 63 Q N 0.153 119.996 119.800 0.072 0.000 2.297 63 Q HA -0.253 4.142 4.340 0.093 0.000 0.208 63 Q C 0.700 176.763 176.000 0.104 0.000 0.981 63 Q CA 3.071 58.926 55.803 0.086 0.000 0.876 63 Q CB -0.364 28.418 28.738 0.073 0.000 0.921 63 Q HN 0.490 8.797 8.270 0.062 0.000 0.446 64 T N -5.677 108.931 114.554 0.091 0.000 2.951 64 T HA -0.197 4.216 4.350 0.104 0.000 0.268 64 T C 1.478 176.249 174.700 0.118 0.000 1.073 64 T CA 1.817 63.975 62.100 0.096 0.000 1.134 64 T CB -0.033 68.876 68.868 0.068 0.000 0.884 64 T HN -0.681 7.556 8.240 0.076 0.048 0.479 65 D N 2.068 122.536 120.400 0.114 0.000 2.144 65 D HA -0.142 4.558 4.640 0.101 0.000 0.199 65 D C -0.663 175.743 176.300 0.177 0.000 0.984 65 D CA 2.566 56.640 54.000 0.123 0.000 0.834 65 D CB 0.852 41.719 40.800 0.111 0.000 0.955 65 D HN -0.147 8.133 8.370 0.102 0.152 0.465 66 V N -9.316 110.714 119.914 0.194 0.000 3.087 66 V HA 0.168 4.448 4.120 0.267 0.000 0.306 66 V C -2.132 174.067 176.094 0.175 0.000 1.187 66 V CA -2.303 60.118 62.300 0.201 0.000 0.999 66 V CB 2.415 34.362 31.823 0.207 0.000 1.049 66 V HN -1.035 7.241 8.190 0.166 0.013 0.431 67 Y N 0.857 121.221 120.300 0.107 0.000 2.506 67 Y HA 0.332 4.919 4.550 0.062 0.000 0.287 67 Y C 0.217 176.138 175.900 0.034 0.000 1.147 67 Y CA 0.508 58.642 58.100 0.057 0.000 1.241 67 Y CB 0.108 38.587 38.460 0.031 0.000 1.279 67 Y HN -0.202 7.927 8.280 -0.251 0.000 0.527 68 R N 0.054 120.130 120.500 -0.707 0.000 2.148 68 R HA -0.229 4.036 4.340 -0.125 0.000 0.227 68 R C 0.026 176.230 176.300 -0.159 0.000 1.103 68 R CA 0.558 56.421 56.100 -0.394 0.000 0.983 68 R CB -1.181 28.733 30.300 -0.644 0.000 0.874 68 R HN -0.290 6.853 8.270 -1.879 0.000 0.451 69 A N 0.140 122.905 122.820 -0.092 0.000 2.325 69 A HA -0.107 4.322 4.320 0.182 0.000 0.283 69 A C -0.647 176.987 177.584 0.084 0.000 1.211 69 A CA 0.070 52.172 52.037 0.108 0.000 0.850 69 A CB 0.374 19.511 19.000 0.228 0.000 1.122 69 A HN -0.437 7.572 8.150 -0.179 0.034 0.515 70 D N -2.312 118.149 120.400 0.102 0.000 2.498 70 D HA 0.017 4.690 4.640 0.056 0.000 0.247 70 D C 0.341 176.672 176.300 0.053 0.000 1.070 70 D CA -0.643 53.395 54.000 0.064 0.000 0.842 70 D CB 2.575 43.407 40.800 0.054 0.000 1.361 70 D HN -0.054 8.397 8.370 0.135 0.000 0.484 71 A N 4.919 127.766 122.820 0.046 0.000 2.042 71 A HA -0.275 4.073 4.320 0.047 0.000 0.222 71 A C 0.435 178.036 177.584 0.029 0.000 1.167 71 A CA 2.691 54.752 52.037 0.040 0.000 0.649 71 A CB -0.209 18.812 19.000 0.036 0.000 0.809 71 A HN 0.575 8.751 8.150 0.045 0.000 0.457 72 K N -4.564 115.849 120.400 0.023 0.000 2.167 72 K HA -0.079 4.248 4.320 0.013 0.000 0.203 72 K C 1.541 178.140 176.600 -0.001 0.000 1.052 72 K CA 2.194 58.487 56.287 0.011 0.000 0.956 72 K CB -0.113 32.392 32.500 0.009 0.000 0.735 72 K HN -0.784 7.630 8.250 0.026 -0.149 0.451 73 E N -1.688 118.509 120.200 -0.005 0.000 2.158 73 E HA -0.089 4.218 4.350 -0.072 0.000 0.191 73 E C 2.182 178.756 176.600 -0.043 0.000 0.982 73 E CA 0.852 57.223 56.400 -0.049 0.000 0.823 73 E CB 0.027 29.691 29.700 -0.059 0.000 0.766 73 E HN -0.290 7.951 8.360 0.014 0.128 0.468 74 I N 0.495 121.070 120.570 0.008 0.000 2.113 74 I HA -0.247 3.941 4.170 0.031 0.000 0.242 74 I C -0.530 175.602 176.117 0.024 0.000 1.064 74 I CA 4.299 65.615 61.300 0.027 0.000 1.320 74 I CB -3.712 34.316 38.000 0.048 0.000 1.028 74 I HN 0.185 8.410 8.210 0.024 0.000 0.406 75 P HA -0.084 4.363 4.420 0.045 0.000 0.230 75 P C -0.013 177.311 177.300 0.039 0.000 1.158 75 P CA 1.642 64.762 63.100 0.034 0.000 0.769 75 P CB -0.659 31.056 31.700 0.025 0.000 0.807 76 R N -4.498 116.011 120.500 0.014 0.000 2.362 76 R HA 0.150 4.522 4.340 0.054 0.000 0.227 76 R C -1.398 174.919 176.300 0.029 0.000 0.905 76 R CA -0.454 55.656 56.100 0.017 0.000 1.067 76 R CB 0.771 31.048 30.300 -0.038 0.000 1.078 76 R HN -0.193 7.868 8.270 -0.010 0.204 0.516 77 I N 0.465 121.042 120.570 0.012 0.000 2.406 77 I HA 0.535 4.795 4.170 -0.166 -0.189 0.290 77 I C -1.549 174.625 176.117 0.095 0.000 0.999 77 I CA -1.072 60.188 61.300 -0.067 0.000 1.124 77 I CB 2.563 40.453 38.000 -0.183 0.000 1.289 77 I HN -0.423 7.618 8.210 0.020 0.181 0.441 78 F N 4.225 124.155 119.950 -0.035 0.000 2.579 78 F HA 0.545 5.090 4.527 0.030 0.000 0.324 78 F C -2.831 172.999 175.800 0.050 0.000 1.058 78 F CA -3.002 55.011 58.000 0.022 0.000 0.944 78 F CB 2.510 41.537 39.000 0.045 0.000 1.245 78 F HN 0.646 8.585 8.300 -0.602 0.000 0.477 79 Q N 0.190 120.104 119.800 0.190 0.000 2.342 79 Q HA 0.777 5.351 4.340 0.043 -0.209 0.267 79 Q C -1.701 174.442 176.000 0.239 0.000 1.038 79 Q CA -2.162 53.721 55.803 0.134 0.000 0.832 79 Q CB 4.580 33.383 28.738 0.108 0.000 1.323 79 Q HN 0.483 8.910 8.270 0.262 0.000 0.448 80 I N 4.208 124.931 120.570 0.254 0.000 2.439 80 I HA 0.175 4.532 4.170 0.311 0.000 0.285 80 I C -1.510 174.859 176.117 0.419 0.000 1.021 80 I CA -0.933 60.562 61.300 0.325 0.000 1.091 80 I CB 1.983 40.175 38.000 0.320 0.000 1.242 80 I HN 0.175 8.513 8.210 0.212 0.000 0.439 81 L N 9.094 130.535 121.223 0.363 0.000 2.350 81 L HA 0.539 5.157 4.340 0.190 -0.164 0.275 81 L C -1.639 175.509 176.870 0.463 0.000 1.099 81 L CA -1.031 54.005 54.840 0.327 0.000 0.808 81 L CB 2.223 44.445 42.059 0.271 0.000 1.149 81 L HN 0.119 8.543 8.230 0.323 0.000 0.442 82 Y N 0.951 121.378 120.300 0.210 0.000 2.552 82 Y HA 0.434 5.103 4.550 -0.024 -0.133 0.337 82 Y C -2.817 173.193 175.900 0.185 0.000 1.094 82 Y CA -2.826 55.336 58.100 0.103 0.000 1.028 82 Y CB 1.790 40.266 38.460 0.027 0.000 1.321 82 Y HN 0.910 9.038 8.280 -0.253 0.000 0.456 83 A N 0.003 122.915 122.820 0.153 0.000 2.451 83 A HA 0.093 4.670 4.320 0.429 0.000 0.266 83 A C -0.954 176.710 177.584 0.133 0.000 1.119 83 A CA 0.143 52.338 52.037 0.262 0.000 0.786 83 A CB 0.564 19.681 19.000 0.196 0.000 1.061 83 A HN -0.273 7.778 8.150 -0.164 0.000 0.503 84 N N 0.735 119.480 118.700 0.076 0.000 2.499 84 N HA -0.119 4.676 4.740 0.092 0.000 0.182 84 N C 0.716 176.251 175.510 0.042 0.000 1.034 84 N CA 1.620 54.700 53.050 0.050 0.000 0.882 84 N CB 0.688 39.167 38.487 -0.014 0.000 1.125 84 N HN 0.355 8.775 8.380 0.068 0.000 0.436 85 E N -1.019 119.204 120.200 0.038 0.000 2.354 85 E HA 0.078 4.443 4.350 0.026 0.000 0.203 85 E C -0.580 176.047 176.600 0.045 0.000 0.841 85 E CA 0.727 57.145 56.400 0.030 0.000 1.046 85 E CB 1.038 30.745 29.700 0.011 0.000 1.040 85 E HN 0.077 8.461 8.360 0.040 0.000 0.504 86 G N -2.149 106.690 108.800 0.066 0.000 3.246 86 G HA2 0.025 4.036 3.960 0.085 0.000 0.160 86 G HA3 0.025 4.015 3.960 0.049 0.000 0.160 86 G C -1.407 173.585 174.900 0.153 0.000 1.458 86 G CA 0.357 45.506 45.100 0.083 0.000 1.139 86 G HN -0.083 8.245 8.290 0.064 0.000 0.750 87 I N -1.516 119.090 120.570 0.060 0.000 3.557 87 I HA 0.042 4.245 4.170 0.055 0.000 0.259 87 I C 1.482 177.473 176.117 -0.210 0.000 1.108 87 I CA 0.327 61.587 61.300 -0.066 0.000 1.536 87 I CB 0.899 38.831 38.000 -0.113 0.000 1.727 87 I HN -0.771 7.449 8.210 0.015 0.000 0.408 88 S N 1.497 117.110 115.700 -0.145 0.000 2.400 88 S HA -0.208 4.154 4.470 -0.180 0.000 0.232 88 S C 0.984 175.524 174.600 -0.100 0.000 1.025 88 S CA 2.522 60.641 58.200 -0.134 0.000 0.993 88 S CB -0.451 62.696 63.200 -0.088 0.000 0.808 88 S HN 0.072 8.321 8.310 -0.101 0.000 0.478 89 S N -0.351 115.310 115.700 -0.065 0.000 2.461 89 S HA -0.073 4.362 4.470 -0.058 0.000 0.228 89 S C -0.628 173.934 174.600 -0.063 0.000 1.005 89 S CA 0.247 58.416 58.200 -0.052 0.000 0.942 89 S CB 0.223 63.405 63.200 -0.029 0.000 0.776 89 S HN -0.379 7.878 8.310 -0.050 0.023 0.514 90 A N 2.183 124.980 122.820 -0.038 0.000 2.581 90 A HA -0.340 4.121 4.320 -0.004 -0.144 0.257 90 A C -0.235 177.255 177.584 -0.156 0.000 1.022 90 A CA 1.375 53.404 52.037 -0.014 0.000 0.812 90 A CB 0.145 19.261 19.000 0.192 0.000 0.918 90 A HN -0.603 7.356 8.150 -0.033 0.171 0.516 91 K N 3.589 123.782 120.400 -0.346 0.000 2.179 91 K HA 0.117 4.295 4.320 -0.238 0.000 0.238 91 K C -0.642 175.587 176.600 -0.618 0.000 1.033 91 K CA -2.197 53.841 56.287 -0.415 0.000 0.926 91 K CB 1.854 34.127 32.500 -0.378 0.000 1.151 91 K HN -0.151 7.863 8.250 -0.393 0.000 0.492 92 N N -3.629 114.879 118.700 -0.320 0.000 2.509 92 N HA 0.667 5.613 4.740 0.025 -0.191 0.280 92 N C -1.370 174.268 175.510 0.214 0.000 1.306 92 N CA -1.406 51.632 53.050 -0.021 0.000 0.782 92 N CB 3.659 42.170 38.487 0.041 0.000 1.493 92 N HN -0.089 8.164 8.380 -0.212 0.000 0.498 93 L N 0.578 122.015 121.223 0.356 0.000 2.372 93 L HA 0.252 4.676 4.340 0.140 0.000 0.274 93 L C -1.596 175.307 176.870 0.056 0.000 0.988 93 L CA -1.021 53.940 54.840 0.202 0.000 0.833 93 L CB 2.883 45.052 42.059 0.182 0.000 1.236 93 L HN 0.336 8.686 8.230 0.382 0.109 0.410 94 L N 5.002 126.225 121.223 0.001 0.000 2.265 94 L HA 0.325 4.755 4.340 -0.126 -0.166 0.288 94 L C -1.146 175.616 176.870 -0.181 0.000 1.058 94 L CA -0.730 54.068 54.840 -0.070 0.000 0.809 94 L CB -0.092 41.995 42.059 0.046 0.000 1.179 94 L HN 0.475 8.717 8.230 0.020 0.000 0.429 95 L N 2.432 123.327 121.223 -0.546 0.000 2.376 95 L HA 0.702 5.054 4.340 -0.382 -0.241 0.275 95 L C -1.374 174.985 176.870 -0.852 0.000 0.987 95 L CA -1.750 52.656 54.840 -0.724 0.000 0.828 95 L CB 3.006 44.478 42.059 -0.979 0.000 1.249 95 L HN 0.545 8.348 8.230 -0.712 0.000 0.409 96 L N 4.055 124.922 121.223 -0.594 0.000 2.334 96 L HA 0.510 4.696 4.340 -0.469 -0.127 0.277 96 L C -1.886 174.808 176.870 -0.293 0.000 1.075 96 L CA -1.514 53.004 54.840 -0.537 0.000 0.804 96 L CB 3.188 44.717 42.059 -0.884 0.000 1.174 96 L HN 0.033 8.029 8.230 -0.486 -0.058 0.438 97 A N 4.378 127.119 122.820 -0.131 0.000 2.318 97 A HA 0.495 4.778 4.320 -0.062 0.000 0.317 97 A C -1.001 176.550 177.584 -0.055 0.000 1.159 97 A CA -1.806 50.213 52.037 -0.030 0.000 0.799 97 A CB 2.442 21.507 19.000 0.109 0.000 1.194 97 A HN 0.563 8.524 8.150 -0.125 0.114 0.479 98 N N 1.367 120.042 118.700 -0.042 0.000 2.247 98 N HA -0.342 4.358 4.740 -0.065 0.000 0.189 98 N C -0.472 175.026 175.510 -0.019 0.000 1.009 98 N CA 1.771 54.799 53.050 -0.038 0.000 0.872 98 N CB 0.191 38.667 38.487 -0.017 0.000 0.980 98 N HN 0.356 8.718 8.380 -0.030 0.000 0.436 99 S N -2.615 113.088 115.700 0.005 0.000 2.541 99 S HA 0.200 4.670 4.470 0.001 0.000 0.280 99 S C 0.176 174.789 174.600 0.023 0.000 1.112 99 S CA -0.883 57.324 58.200 0.012 0.000 0.925 99 S CB 3.228 66.440 63.200 0.020 0.000 1.067 99 S HN -0.641 7.643 8.310 0.019 0.038 0.479 100 T N 5.569 120.133 114.554 0.016 0.000 2.699 100 T HA -0.420 3.948 4.350 0.029 0.000 0.268 100 T C 1.409 176.122 174.700 0.023 0.000 1.036 100 T CA 4.797 66.911 62.100 0.022 0.000 1.147 100 T CB -0.122 68.755 68.868 0.016 0.000 0.862 100 T HN 0.577 8.823 8.240 0.009 0.000 0.446 101 E N -0.251 119.961 120.200 0.021 0.000 2.097 101 E HA -0.331 4.024 4.350 0.008 0.000 0.196 101 E C 2.303 178.921 176.600 0.030 0.000 1.000 101 E CA 3.056 59.467 56.400 0.018 0.000 0.804 101 E CB -0.664 29.047 29.700 0.018 0.000 0.740 101 E HN 0.400 8.765 8.360 0.019 0.007 0.454 102 E N -1.279 118.958 120.200 0.062 0.000 2.118 102 E HA -0.334 4.109 4.350 0.154 0.000 0.195 102 E C 2.137 178.796 176.600 0.099 0.000 0.992 102 E CA 3.277 59.758 56.400 0.134 0.000 0.804 102 E CB -0.446 29.351 29.700 0.162 0.000 0.741 102 E HN -0.340 7.945 8.360 0.055 0.108 0.458 103 Q N -0.991 118.819 119.800 0.017 0.000 2.119 103 Q HA -0.337 3.713 4.340 -0.484 0.000 0.201 103 Q C 2.231 178.078 176.000 -0.255 0.000 0.972 103 Q CA 3.204 58.907 55.803 -0.167 0.000 0.847 103 Q CB -0.373 28.416 28.738 0.084 0.000 0.903 103 Q HN -0.439 7.753 8.270 0.049 0.107 0.433 104 Q N -1.589 118.154 119.800 -0.094 0.000 2.123 104 Q HA -0.219 4.071 4.340 -0.084 0.000 0.199 104 Q C 2.423 178.371 176.000 -0.087 0.000 0.966 104 Q CA 2.241 57.998 55.803 -0.077 0.000 0.845 104 Q CB -0.588 28.131 28.738 -0.032 0.000 0.907 104 Q HN -0.431 7.700 8.270 -0.039 0.115 0.439 105 K N 1.234 121.595 120.400 -0.065 0.000 2.021 105 K HA -0.242 4.029 4.320 -0.082 0.000 0.205 105 K C 1.991 178.517 176.600 -0.124 0.000 1.047 105 K CA 3.034 59.274 56.287 -0.079 0.000 0.943 105 K CB 0.036 32.503 32.500 -0.054 0.000 0.725 105 K HN -0.293 7.849 8.250 -0.035 0.088 0.439 106 W N -0.975 120.154 121.300 -0.285 0.000 2.333 106 W HA -0.387 4.171 4.660 -0.170 0.000 0.316 106 W C 2.365 178.664 176.519 -0.365 0.000 1.215 106 W CA 4.453 61.600 57.345 -0.329 0.000 1.278 106 W CB 0.126 29.306 29.460 -0.467 0.000 1.154 106 W HN 0.413 8.535 8.180 0.084 0.109 0.486 107 V N -2.427 117.295 119.914 -0.321 0.000 2.270 107 V HA -0.616 3.473 4.120 -0.052 0.000 0.245 107 V C 2.180 178.241 176.094 -0.054 0.000 1.043 107 V CA 4.785 66.977 62.300 -0.180 0.000 1.014 107 V CB -0.585 31.111 31.823 -0.212 0.000 0.645 107 V HN -0.315 7.564 8.190 -0.519 0.000 0.447 108 S N -1.132 114.524 115.700 -0.074 0.000 2.382 108 S HA -0.324 4.136 4.470 -0.015 0.000 0.228 108 S C 2.164 176.734 174.600 -0.051 0.000 1.027 108 S CA 3.289 61.463 58.200 -0.043 0.000 0.991 108 S CB -0.189 62.983 63.200 -0.047 0.000 0.823 108 S HN -0.369 7.875 8.310 -0.109 0.000 0.469 109 R N 0.556 121.002 120.500 -0.090 0.000 2.055 109 R HA -0.174 4.110 4.340 -0.094 0.000 0.226 109 R C 2.494 178.743 176.300 -0.086 0.000 1.135 109 R CA 2.367 58.398 56.100 -0.115 0.000 0.959 109 R CB -0.086 30.090 30.300 -0.205 0.000 0.854 109 R HN 0.173 8.255 8.270 -0.111 0.122 0.431 110 L N -2.531 118.653 121.223 -0.064 0.000 2.083 110 L HA -0.217 4.101 4.340 -0.036 0.000 0.209 110 L C 2.060 178.946 176.870 0.027 0.000 1.083 110 L CA 3.338 58.179 54.840 0.002 0.000 0.752 110 L CB -0.934 41.198 42.059 0.122 0.000 0.899 110 L HN 0.120 8.198 8.230 -0.076 0.106 0.433 111 V N -0.733 119.203 119.914 0.038 0.000 2.379 111 V HA -0.399 3.759 4.120 0.064 0.000 0.245 111 V C 2.063 178.168 176.094 0.019 0.000 1.044 111 V CA 2.919 65.249 62.300 0.050 0.000 1.036 111 V CB -0.401 31.468 31.823 0.077 0.000 0.664 111 V HN 0.260 8.352 8.190 0.029 0.116 0.453 112 K N -1.027 119.373 120.400 0.000 0.000 2.152 112 K HA -0.308 4.011 4.320 -0.001 0.000 0.206 112 K C 2.031 178.619 176.600 -0.019 0.000 1.048 112 K CA 3.061 59.342 56.287 -0.011 0.000 0.933 112 K CB -0.357 32.129 32.500 -0.024 0.000 0.721 112 K HN -0.443 7.700 8.250 -0.007 0.103 0.447 113 K N -3.189 117.196 120.400 -0.025 0.000 2.288 113 K HA -0.188 4.112 4.320 -0.033 0.000 0.201 113 K C 0.308 176.894 176.600 -0.023 0.000 1.048 113 K CA 0.827 57.097 56.287 -0.030 0.000 0.956 113 K CB 0.470 32.947 32.500 -0.038 0.000 0.746 113 K HN -0.670 7.442 8.250 -0.025 0.123 0.461 114 I N 0.350 120.910 120.570 -0.016 0.000 2.710 114 I HA -0.124 4.028 4.170 -0.029 0.000 0.286 114 I C -1.121 174.978 176.117 -0.030 0.000 1.181 114 I CA -1.548 59.737 61.300 -0.024 0.000 1.430 114 I CB -0.281 37.706 38.000 -0.022 0.000 1.367 114 I HN -0.635 7.400 8.210 -0.008 0.170 0.577 115 P HA -0.062 4.343 4.420 -0.026 0.000 0.217 115 P C 0.243 177.523 177.300 -0.034 0.000 1.154 115 P CA 1.497 64.577 63.100 -0.032 0.000 0.841 115 P CB 0.252 31.932 31.700 -0.034 0.000 0.788 116 K N -0.389 119.981 120.400 -0.049 0.000 3.165 116 K HA 0.127 4.426 4.320 -0.035 0.000 0.259 116 K C -0.256 176.297 176.600 -0.077 0.000 1.282 116 K CA -0.881 55.374 56.287 -0.053 0.000 1.259 116 K CB -2.006 30.459 32.500 -0.059 0.000 1.546 116 K HN 0.097 8.311 8.250 -0.060 0.000 0.384 117 K N 0.000 120.371 120.400 -0.048 0.000 2.780 117 K HA 0.000 4.284 4.320 -0.060 0.000 0.191 117 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 117 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 117 K HN 0.000 8.141 8.250 -0.032 0.089 0.543