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 2apn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDDMAVPLT FTDAAANKVK SLISEEENTD LKLRVYITGG GCSGFQYGFT DATA SEQUENCE FDEKVNDGDL TIEKSGVQLV IDPMSLQYLI GGTVDYTEGL EGSRFTVNNP DATA SEQUENCE NATSTCGCGS SFSI 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 M HA 0.000 4.484 4.480 0.006 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 I N 1.483 122.059 120.570 0.009 0.000 4.019 2 I HA 0.236 4.412 4.170 0.009 0.000 0.257 2 I C -0.970 175.153 176.117 0.009 0.000 1.421 2 I CA -1.009 60.297 61.300 0.010 0.000 0.967 2 I CB 0.361 38.368 38.000 0.012 0.000 1.591 2 I HN -0.019 8.196 8.210 0.009 0.000 0.671 3 D N -4.422 115.984 120.400 0.010 0.000 3.048 3 D HA 0.074 4.719 4.640 0.010 0.000 0.290 3 D C -1.367 174.939 176.300 0.010 0.000 1.667 3 D CA -0.028 53.977 54.000 0.009 0.000 0.835 3 D CB 0.377 41.181 40.800 0.007 0.000 1.438 3 D HN -0.272 8.105 8.370 0.011 0.000 0.463 4 D N -1.766 118.642 120.400 0.013 0.000 2.760 4 D HA 0.049 4.695 4.640 0.011 0.000 0.285 4 D C -0.635 175.676 176.300 0.018 0.000 1.178 4 D CA 0.559 54.567 54.000 0.013 0.000 1.031 4 D CB 0.860 41.667 40.800 0.012 0.000 1.544 4 D HN -0.309 8.069 8.370 0.014 0.000 0.468 5 M N -2.858 116.755 119.600 0.023 0.000 2.202 5 M HA 0.251 4.990 4.480 0.037 -0.237 0.316 5 M C -0.413 175.906 176.300 0.032 0.000 1.138 5 M CA -0.488 54.831 55.300 0.033 0.000 1.151 5 M CB 1.125 33.748 32.600 0.038 0.000 1.422 5 M HN -0.723 7.579 8.290 0.021 0.000 0.471 6 A N 0.722 123.568 122.820 0.043 0.000 1.758 6 A HA -0.224 4.125 4.320 0.049 0.000 0.226 6 A C -1.555 176.046 177.584 0.029 0.000 1.327 6 A CA 0.795 52.854 52.037 0.038 0.000 0.681 6 A CB -1.187 17.828 19.000 0.026 0.000 1.173 6 A HN 0.418 8.603 8.150 0.058 0.000 0.234 7 V N -1.492 118.441 119.914 0.032 0.000 3.914 7 V HA 0.289 4.420 4.120 0.019 0.000 0.187 7 V C -1.976 174.131 176.094 0.022 0.000 1.258 7 V CA -0.139 62.175 62.300 0.023 0.000 1.298 7 V CB -1.129 30.704 31.823 0.018 0.000 1.453 7 V HN 0.081 8.297 8.190 0.043 0.000 0.553 8 P HA 0.126 4.557 4.420 0.017 0.000 0.304 8 P C -0.852 176.468 177.300 0.033 0.000 1.355 8 P CA -0.899 62.213 63.100 0.021 0.000 0.838 8 P CB 0.913 32.618 31.700 0.007 0.000 2.121 9 L N 1.125 122.367 121.223 0.031 0.000 2.559 9 L HA -0.111 4.340 4.340 0.049 -0.082 0.274 9 L C -0.407 176.536 176.870 0.121 0.000 1.205 9 L CA 0.131 55.006 54.840 0.058 0.000 0.907 9 L CB -0.722 41.355 42.059 0.030 0.000 1.153 9 L HN 0.108 8.343 8.230 0.008 0.000 0.490 10 T N 10.002 124.620 114.554 0.107 0.000 2.744 10 T HA 0.151 4.602 4.350 0.167 0.000 0.291 10 T C -0.658 174.127 174.700 0.142 0.000 0.957 10 T CA 0.282 62.446 62.100 0.107 0.000 1.002 10 T CB 1.191 70.066 68.868 0.011 0.000 0.919 10 T HN -0.290 7.994 8.240 0.074 0.000 0.468 11 F N 5.808 125.832 119.950 0.125 0.000 2.291 11 F HA 0.438 5.259 4.527 0.137 -0.211 0.305 11 F C -1.066 174.812 175.800 0.129 0.000 1.171 11 F CA -1.825 56.275 58.000 0.166 0.000 1.090 11 F CB 0.840 40.022 39.000 0.304 0.000 1.436 11 F HN 0.262 8.854 8.300 0.487 0.000 0.509 12 T N -1.228 113.405 114.554 0.133 0.000 2.914 12 T HA 0.104 4.378 4.350 -0.127 0.000 0.313 12 T C -0.030 174.626 174.700 -0.074 0.000 1.137 12 T CA -1.434 60.660 62.100 -0.009 0.000 0.946 12 T CB 1.315 70.263 68.868 0.135 0.000 1.558 12 T HN 0.017 8.491 8.240 0.501 0.067 0.565 13 D N -1.495 118.939 120.400 0.056 0.000 2.259 13 D HA -0.052 4.631 4.640 0.070 0.000 0.216 13 D C 1.692 178.137 176.300 0.242 0.000 0.961 13 D CA 2.708 56.774 54.000 0.109 0.000 0.878 13 D CB 0.065 40.895 40.800 0.050 0.000 1.009 13 D HN 0.286 8.693 8.370 0.063 0.000 0.490 14 A N -0.079 122.873 122.820 0.219 0.000 1.933 14 A HA -0.416 3.990 4.320 0.143 0.000 0.218 14 A C 0.967 178.702 177.584 0.252 0.000 1.175 14 A CA 3.157 55.315 52.037 0.202 0.000 0.628 14 A CB -0.761 18.349 19.000 0.184 0.000 0.814 14 A HN 0.213 8.474 8.150 0.184 0.000 0.444 15 A N -2.263 120.816 122.820 0.432 0.000 1.986 15 A HA -0.265 4.241 4.320 0.310 0.000 0.220 15 A C 1.815 179.528 177.584 0.215 0.000 1.171 15 A CA 2.561 54.849 52.037 0.418 0.000 0.640 15 A CB -0.995 18.400 19.000 0.658 0.000 0.811 15 A HN 0.268 8.714 8.150 0.493 0.000 0.451 16 A N -2.130 120.939 122.820 0.415 0.000 1.897 16 A HA -0.289 4.106 4.320 0.125 0.000 0.215 16 A C 1.785 179.451 177.584 0.136 0.000 1.181 16 A CA 2.847 55.058 52.037 0.290 0.000 0.620 16 A CB -0.644 18.646 19.000 0.483 0.000 0.821 16 A HN -0.430 7.976 8.150 0.650 0.134 0.443 17 N N -1.859 116.914 118.700 0.122 0.000 2.104 17 N HA -0.399 4.362 4.740 0.036 0.000 0.190 17 N C 2.162 177.651 175.510 -0.036 0.000 1.024 17 N CA 3.566 56.640 53.050 0.040 0.000 0.853 17 N CB -0.064 38.450 38.487 0.045 0.000 1.008 17 N HN -0.380 8.014 8.380 0.183 0.095 0.424 18 K N -0.758 119.589 120.400 -0.087 0.000 2.152 18 K HA -0.262 3.950 4.320 -0.181 0.000 0.206 18 K C 1.885 178.412 176.600 -0.122 0.000 1.048 18 K CA 2.848 59.020 56.287 -0.191 0.000 0.933 18 K CB -0.393 31.801 32.500 -0.510 0.000 0.721 18 K HN 0.188 8.401 8.250 -0.062 0.000 0.447 19 V N -0.116 119.789 119.914 -0.016 0.000 2.278 19 V HA -0.333 3.763 4.120 -0.040 0.000 0.238 19 V C 1.450 177.430 176.094 -0.192 0.000 1.039 19 V CA 2.979 65.281 62.300 0.003 0.000 1.017 19 V CB -0.108 31.836 31.823 0.202 0.000 0.657 19 V HN -0.534 7.521 8.190 0.005 0.138 0.462 20 K N -1.311 119.047 120.400 -0.070 0.000 2.362 20 K HA -0.362 3.912 4.320 -0.076 0.000 0.202 20 K C 2.303 178.836 176.600 -0.112 0.000 1.045 20 K CA 3.149 59.393 56.287 -0.071 0.000 0.936 20 K CB -1.057 31.437 32.500 -0.010 0.000 0.747 20 K HN 0.211 8.458 8.250 -0.005 0.000 0.467 21 S N -0.709 114.910 115.700 -0.136 0.000 2.387 21 S HA -0.096 4.316 4.470 -0.096 0.000 0.221 21 S C 1.640 176.129 174.600 -0.185 0.000 1.041 21 S CA 3.267 61.389 58.200 -0.130 0.000 0.959 21 S CB 0.201 63.340 63.200 -0.102 0.000 0.843 21 S HN -0.124 8.045 8.310 -0.135 0.060 0.488 22 L N -0.198 120.847 121.223 -0.296 0.000 2.270 22 L HA 0.139 4.344 4.340 -0.225 0.000 0.210 22 L C 1.402 178.031 176.870 -0.401 0.000 1.104 22 L CA 2.258 56.890 54.840 -0.346 0.000 0.804 22 L CB -0.718 41.091 42.059 -0.417 0.000 0.937 22 L HN -0.784 7.243 8.230 -0.339 0.000 0.450 23 I N -2.581 117.702 120.570 -0.478 0.000 2.233 23 I HA -0.270 3.679 4.170 -0.369 0.000 0.243 23 I C 2.255 178.261 176.117 -0.184 0.000 1.093 23 I CA 3.349 64.438 61.300 -0.351 0.000 1.380 23 I CB -1.098 36.723 38.000 -0.298 0.000 1.067 23 I HN 0.286 8.172 8.210 -0.498 0.025 0.413 24 S N 0.138 115.748 115.700 -0.150 0.000 2.440 24 S HA -0.329 4.096 4.470 -0.075 0.000 0.238 24 S C 1.401 175.948 174.600 -0.087 0.000 1.010 24 S CA 3.896 62.040 58.200 -0.094 0.000 0.972 24 S CB -0.384 62.772 63.200 -0.075 0.000 0.774 24 S HN -0.477 7.730 8.310 -0.171 0.000 0.501 25 E N -1.075 119.057 120.200 -0.112 0.000 2.371 25 E HA -0.148 4.160 4.350 -0.070 0.000 0.194 25 E C 0.730 177.282 176.600 -0.081 0.000 1.012 25 E CA 1.835 58.180 56.400 -0.091 0.000 0.860 25 E CB 0.039 29.678 29.700 -0.101 0.000 0.811 25 E HN -0.518 7.664 8.360 -0.150 0.088 0.502 26 E N -2.354 117.788 120.200 -0.098 0.000 2.371 26 E HA -0.098 4.216 4.350 -0.059 0.000 0.194 26 E C -0.110 176.460 176.600 -0.049 0.000 1.012 26 E CA 0.396 56.753 56.400 -0.071 0.000 0.860 26 E CB 0.421 30.073 29.700 -0.079 0.000 0.811 26 E HN -0.394 7.692 8.360 -0.128 0.197 0.502 27 E N -5.072 115.098 120.200 -0.051 0.000 3.898 27 E HA -0.389 3.939 4.350 -0.036 0.000 0.328 27 E C -0.177 176.406 176.600 -0.030 0.000 0.770 27 E CA 1.267 57.645 56.400 -0.036 0.000 1.267 27 E CB -1.753 27.930 29.700 -0.027 0.000 1.646 27 E HN -0.380 7.789 8.360 -0.064 0.153 0.420 28 N N -1.998 116.682 118.700 -0.035 0.000 2.004 28 N HA -0.199 4.531 4.740 -0.016 0.000 0.196 28 N C 0.827 176.326 175.510 -0.019 0.000 1.064 28 N CA 2.509 55.545 53.050 -0.022 0.000 0.855 28 N CB 0.339 38.813 38.487 -0.021 0.000 1.056 28 N HN -0.108 8.186 8.380 -0.048 0.057 0.423 29 T N -5.735 108.806 114.554 -0.023 0.000 4.099 29 T HA -0.064 4.276 4.350 -0.018 0.000 0.323 29 T C -2.150 172.540 174.700 -0.016 0.000 1.346 29 T CA 0.731 62.821 62.100 -0.016 0.000 1.799 29 T CB -0.549 68.314 68.868 -0.009 0.000 0.926 29 T HN -0.065 8.155 8.240 -0.032 0.000 0.642 30 D N 1.208 121.600 120.400 -0.013 0.000 3.474 30 D HA 0.060 4.690 4.640 -0.017 0.000 0.206 30 D C -2.331 173.972 176.300 0.005 0.000 1.415 30 D CA -0.010 53.986 54.000 -0.008 0.000 1.335 30 D CB 0.390 41.191 40.800 0.001 0.000 1.215 30 D HN -0.058 8.305 8.370 -0.012 0.000 0.753 31 L N 0.540 121.765 121.223 0.003 0.000 2.499 31 L HA -0.099 4.265 4.340 0.040 0.000 0.281 31 L C -0.254 176.652 176.870 0.060 0.000 1.234 31 L CA 0.676 55.541 54.840 0.041 0.000 0.839 31 L CB 0.843 42.939 42.059 0.062 0.000 1.104 31 L HN -0.133 8.084 8.230 -0.022 0.000 0.500 32 K N 1.577 122.017 120.400 0.066 0.000 2.358 32 K HA 0.233 4.620 4.320 0.040 -0.043 0.260 32 K C -1.143 175.474 176.600 0.030 0.000 0.956 32 K CA -1.602 54.709 56.287 0.040 0.000 0.834 32 K CB 1.380 33.888 32.500 0.013 0.000 1.102 32 K HN 0.057 8.347 8.250 0.067 0.000 0.431 33 L N 4.364 125.584 121.223 -0.005 0.000 2.506 33 L HA 0.208 4.733 4.340 -0.062 -0.222 0.281 33 L C -0.575 176.156 176.870 -0.232 0.000 1.228 33 L CA 0.939 55.706 54.840 -0.122 0.000 0.850 33 L CB 1.001 42.933 42.059 -0.212 0.000 1.110 33 L HN 0.304 8.533 8.230 -0.000 0.000 0.496 34 R N 5.829 126.153 120.500 -0.293 0.000 2.545 34 R HA 0.375 4.790 4.340 -0.243 -0.220 0.289 34 R C -1.400 174.758 176.300 -0.237 0.000 1.327 34 R CA -1.663 54.302 56.100 -0.225 0.000 1.040 34 R CB 1.967 32.210 30.300 -0.096 0.000 1.176 34 R HN 0.855 8.825 8.270 -0.326 0.104 0.518 35 V N 6.717 126.328 119.914 -0.503 0.000 2.924 35 V HA 0.454 4.261 4.120 -0.865 -0.206 0.305 35 V C -0.458 175.587 176.094 -0.083 0.000 1.073 35 V CA 0.356 62.305 62.300 -0.586 0.000 1.098 35 V CB 0.351 31.761 31.823 -0.688 0.000 1.000 35 V HN -0.296 7.568 8.190 -0.544 0.000 0.484 36 Y N -2.521 117.750 120.300 -0.049 0.000 2.818 36 Y HA 0.554 5.319 4.550 -0.059 -0.251 0.322 36 Y C -1.242 174.720 175.900 0.104 0.000 1.323 36 Y CA -3.450 54.641 58.100 -0.014 0.000 1.090 36 Y CB 2.117 40.554 38.460 -0.038 0.000 1.328 36 Y HN 0.507 8.274 8.280 -0.704 0.091 0.482 37 I N -0.082 120.601 120.570 0.189 0.000 2.322 37 I HA 0.069 4.406 4.170 0.279 0.000 0.292 37 I C -0.737 175.444 176.117 0.107 0.000 1.060 37 I CA -0.135 61.234 61.300 0.115 0.000 1.309 37 I CB -1.591 36.336 38.000 -0.123 0.000 1.415 37 I HN 0.371 8.692 8.210 0.185 0.000 0.492 38 T N 7.282 121.863 114.554 0.045 0.000 3.488 38 T HA 0.126 4.501 4.350 0.043 0.000 0.312 38 T C -0.117 174.523 174.700 -0.101 0.000 0.931 38 T CA -0.682 61.420 62.100 0.004 0.000 0.982 38 T CB 1.980 70.864 68.868 0.027 0.000 1.198 38 T HN 0.031 8.289 8.240 0.030 0.000 0.545 39 G N 1.246 109.923 108.800 -0.205 0.000 2.379 39 G HA2 -0.170 3.608 3.960 -0.413 0.000 0.287 39 G HA3 -0.170 3.651 3.960 -0.232 0.000 0.287 39 G C -0.557 174.356 174.900 0.022 0.000 1.422 39 G CA 0.273 45.239 45.100 -0.224 0.000 1.081 39 G HN -0.675 7.497 8.290 -0.196 0.000 0.569 40 G N 0.132 109.057 108.800 0.208 0.000 2.463 40 G HA2 -0.035 4.005 3.960 0.133 0.000 0.211 40 G HA3 -0.035 4.105 3.960 0.300 0.000 0.211 40 G C 0.636 175.595 174.900 0.098 0.000 1.881 40 G CA 0.087 45.302 45.100 0.193 0.000 0.722 40 G HN 0.050 8.533 8.290 0.322 0.000 0.709 41 G N -0.746 108.082 108.800 0.046 0.000 2.379 41 G HA2 -0.025 3.941 3.960 0.010 0.000 0.287 41 G HA3 -0.025 3.914 3.960 -0.034 0.000 0.287 41 G C -0.014 174.917 174.900 0.051 0.000 1.422 41 G CA -0.728 44.378 45.100 0.011 0.000 1.081 41 G HN -0.221 8.075 8.290 0.011 0.000 0.569 42 C N -1.673 117.646 119.300 0.033 0.000 2.464 42 C HA -0.118 4.393 4.460 0.085 0.000 0.278 42 C C 0.562 175.588 174.990 0.061 0.000 1.375 42 C CA 1.856 60.906 59.018 0.054 0.000 1.761 42 C CB 0.351 28.104 27.740 0.021 0.000 1.944 42 C HN 0.346 8.579 8.230 0.005 0.000 0.509 43 S N 0.468 116.189 115.700 0.035 0.000 2.311 43 S HA -0.052 4.468 4.470 -0.047 -0.079 0.209 43 S C -0.345 174.353 174.600 0.163 0.000 1.029 43 S CA 1.764 59.981 58.200 0.028 0.000 0.968 43 S CB 0.595 63.798 63.200 0.004 0.000 0.946 43 S HN -0.194 8.096 8.310 0.014 0.029 0.450 44 G N -2.662 106.238 108.800 0.166 0.000 3.014 44 G HA2 -0.112 3.912 3.960 0.107 0.000 0.683 44 G HA3 -0.112 3.997 3.960 0.249 0.000 0.683 44 G C -2.124 172.863 174.900 0.146 0.000 1.271 44 G CA -0.578 44.612 45.100 0.150 0.000 0.843 44 G HN -0.435 7.915 8.290 0.100 0.000 0.612 45 F N -4.269 115.429 119.950 -0.419 0.000 3.022 45 F HA 0.373 4.864 4.527 -0.060 0.000 0.351 45 F C -2.071 173.465 175.800 -0.440 0.000 1.170 45 F CA -0.383 57.447 58.000 -0.284 0.000 1.066 45 F CB 0.977 39.884 39.000 -0.154 0.000 1.297 45 F HN -0.111 8.208 8.300 0.031 0.000 0.519 46 Q N -0.841 118.286 119.800 -1.121 0.000 2.596 46 Q HA -0.049 3.725 4.340 -0.944 0.000 0.190 46 Q C -1.189 174.656 176.000 -0.258 0.000 0.905 46 Q CA -0.118 55.184 55.803 -0.836 0.000 0.846 46 Q CB 2.123 30.441 28.738 -0.701 0.000 1.117 46 Q HN -0.410 7.184 8.270 -1.127 0.000 0.630 47 Y N -5.920 114.393 120.300 0.021 0.000 2.671 47 Y HA -0.275 4.462 4.550 -0.010 -0.193 0.029 47 Y C -0.336 175.583 175.900 0.032 0.000 1.889 47 Y CA -0.090 58.056 58.100 0.076 0.000 1.300 47 Y CB -2.183 36.400 38.460 0.205 0.000 1.958 47 Y HN -0.197 7.770 8.280 -0.504 0.010 0.276 48 G N -0.248 108.408 108.800 -0.240 0.000 2.365 48 G HA2 -0.088 3.703 3.960 -0.281 0.000 0.249 48 G HA3 -0.088 3.408 3.960 -0.774 0.000 0.249 48 G C -2.010 172.106 174.900 -1.308 0.000 1.288 48 G CA -0.171 44.508 45.100 -0.702 0.000 0.887 48 G HN -0.179 8.082 8.290 -0.171 -0.074 0.524 49 F N 3.238 122.667 119.950 -0.869 0.000 2.436 49 F HA 0.216 4.382 4.527 -0.603 0.000 0.340 49 F C -0.495 175.059 175.800 -0.410 0.000 1.113 49 F CA -1.573 56.059 58.000 -0.613 0.000 1.022 49 F CB 1.834 40.523 39.000 -0.518 0.000 1.128 49 F HN 0.236 8.416 8.300 -0.199 0.000 0.466 50 T N 1.729 116.158 114.554 -0.208 0.000 2.887 50 T HA 0.238 4.061 4.350 -0.878 0.000 0.292 50 T C -2.268 171.998 174.700 -0.723 0.000 1.087 50 T CA -2.137 59.666 62.100 -0.495 0.000 1.009 50 T CB 1.975 70.790 68.868 -0.089 0.000 1.203 50 T HN -0.075 7.937 8.240 -0.207 0.104 0.518 51 F N 0.508 120.467 119.950 0.015 0.000 2.293 51 F HA 0.253 4.868 4.527 -0.037 -0.110 0.370 51 F C -1.222 174.563 175.800 -0.026 0.000 1.090 51 F CA -1.894 56.093 58.000 -0.020 0.000 1.133 51 F CB 0.482 39.468 39.000 -0.023 0.000 1.360 51 F HN 0.297 8.283 8.300 -0.522 0.000 0.489 52 D N 5.293 125.728 120.400 0.057 0.000 2.453 52 D HA 0.150 4.808 4.640 0.030 0.000 0.238 52 D C -1.355 174.957 176.300 0.021 0.000 1.088 52 D CA -1.353 52.658 54.000 0.019 0.000 0.854 52 D CB 1.406 42.188 40.800 -0.029 0.000 1.076 52 D HN 0.390 8.696 8.370 0.024 0.079 0.533 53 E N 5.445 125.663 120.200 0.029 0.000 2.299 53 E HA -0.279 4.084 4.350 0.021 0.000 0.193 53 E C 0.801 177.405 176.600 0.006 0.000 0.998 53 E CA 1.917 58.328 56.400 0.019 0.000 0.851 53 E CB 0.616 30.328 29.700 0.020 0.000 0.795 53 E HN 0.449 8.830 8.360 0.036 0.000 0.492 54 K N -3.476 116.924 120.400 0.000 0.000 1.992 54 K HA -0.173 4.146 4.320 -0.003 0.000 0.225 54 K C 0.340 176.935 176.600 -0.008 0.000 1.020 54 K CA 2.430 58.714 56.287 -0.005 0.000 1.042 54 K CB -0.036 32.458 32.500 -0.010 0.000 0.772 54 K HN 0.071 8.292 8.250 0.001 0.030 0.444 55 V N -6.772 113.133 119.914 -0.014 0.000 5.353 55 V HA -0.054 4.058 4.120 -0.013 0.000 0.117 55 V C -1.498 174.583 176.094 -0.021 0.000 1.209 55 V CA 0.075 62.366 62.300 -0.015 0.000 0.901 55 V CB 1.648 33.465 31.823 -0.011 0.000 1.095 55 V HN -0.039 8.171 8.190 -0.017 -0.030 0.674 56 N N -1.448 117.239 118.700 -0.022 0.000 2.844 56 N HA -0.183 4.541 4.740 -0.027 0.000 0.269 56 N C -2.147 173.350 175.510 -0.021 0.000 1.174 56 N CA 0.010 53.044 53.050 -0.026 0.000 0.653 56 N CB -0.366 38.100 38.487 -0.034 0.000 0.991 56 N HN -0.155 8.213 8.380 -0.019 0.000 0.559 57 D N 1.581 121.970 120.400 -0.017 0.000 2.583 57 D HA -0.189 4.444 4.640 -0.011 0.000 0.232 57 D C 1.453 177.746 176.300 -0.013 0.000 1.128 57 D CA 0.947 54.940 54.000 -0.013 0.000 0.859 57 D CB 0.165 40.958 40.800 -0.011 0.000 1.169 57 D HN -0.151 8.209 8.370 -0.017 0.000 0.481 58 G N 2.906 111.701 108.800 -0.010 0.000 2.256 58 G HA2 -0.417 3.540 3.960 -0.005 0.000 0.272 58 G HA3 -0.417 3.538 3.960 -0.007 0.000 0.272 58 G C -1.519 173.374 174.900 -0.011 0.000 1.076 58 G CA -0.016 45.080 45.100 -0.008 0.000 0.882 58 G HN 0.350 8.635 8.290 -0.008 0.000 0.497 59 D N -0.624 119.767 120.400 -0.014 0.000 2.476 59 D HA 0.266 4.968 4.640 -0.021 -0.075 0.251 59 D C -0.031 176.257 176.300 -0.020 0.000 1.291 59 D CA -1.043 52.944 54.000 -0.021 0.000 0.939 59 D CB 1.981 42.764 40.800 -0.029 0.000 1.221 59 D HN -0.715 7.647 8.370 -0.013 0.000 0.567 60 L N 2.510 123.722 121.223 -0.018 0.000 2.506 60 L HA 0.066 4.402 4.340 -0.007 0.000 0.281 60 L C -0.654 176.205 176.870 -0.018 0.000 1.228 60 L CA 0.693 55.526 54.840 -0.013 0.000 0.850 60 L CB 0.329 42.384 42.059 -0.008 0.000 1.110 60 L HN 0.043 8.262 8.230 -0.018 0.000 0.496 61 T N -2.051 112.500 114.554 -0.006 0.000 2.879 61 T HA 0.671 5.165 4.350 -0.018 -0.155 0.290 61 T C -0.671 174.042 174.700 0.022 0.000 0.993 61 T CA -1.718 60.381 62.100 -0.002 0.000 0.975 61 T CB 1.819 70.686 68.868 -0.002 0.000 0.981 61 T HN 0.290 8.531 8.240 0.001 0.000 0.439 62 I N 1.834 122.428 120.570 0.040 0.000 2.406 62 I HA 0.445 4.732 4.170 0.071 -0.074 0.290 62 I C -0.760 175.433 176.117 0.127 0.000 0.999 62 I CA -3.389 57.964 61.300 0.088 0.000 1.124 62 I CB 1.753 39.832 38.000 0.132 0.000 1.289 62 I HN 1.072 9.172 8.210 0.021 0.123 0.441 63 E N 7.783 128.054 120.200 0.118 0.000 2.436 63 E HA -0.284 4.131 4.350 0.109 0.000 0.262 63 E C -0.718 176.034 176.600 0.254 0.000 1.063 63 E CA 1.123 57.604 56.400 0.134 0.000 0.944 63 E CB 0.555 30.310 29.700 0.092 0.000 0.950 63 E HN 0.423 8.837 8.360 0.091 0.000 0.444 64 K N 3.170 123.730 120.400 0.266 0.000 2.306 64 K HA 0.240 5.038 4.320 0.797 0.000 0.236 64 K C -0.177 176.605 176.600 0.304 0.000 1.013 64 K CA -1.792 54.785 56.287 0.484 0.000 0.857 64 K CB 2.018 34.738 32.500 0.367 0.000 1.214 64 K HN 0.534 8.783 8.250 0.177 0.108 0.449 65 S N -0.786 115.122 115.700 0.347 0.000 2.380 65 S HA -0.279 4.249 4.470 0.097 0.000 0.229 65 S C 0.976 175.651 174.600 0.126 0.000 1.043 65 S CA 2.987 61.288 58.200 0.168 0.000 1.038 65 S CB 0.132 63.433 63.200 0.168 0.000 0.872 65 S HN 0.589 9.275 8.310 0.627 0.000 0.456 66 G N -4.298 104.584 108.800 0.138 0.000 3.651 66 G HA2 0.248 4.248 3.960 0.067 0.000 0.267 66 G HA3 0.248 4.249 3.960 0.069 0.000 0.267 66 G C -1.569 173.375 174.900 0.072 0.000 1.009 66 G CA -0.235 44.915 45.100 0.083 0.000 0.866 66 G HN 0.153 8.546 8.290 0.188 0.010 0.488 67 V N -7.161 112.811 119.914 0.097 0.000 3.680 67 V HA 0.315 4.466 4.120 0.053 0.000 0.312 67 V C -2.691 173.453 176.094 0.083 0.000 1.541 67 V CA -2.107 60.236 62.300 0.071 0.000 0.938 67 V CB 1.264 33.120 31.823 0.056 0.000 1.087 67 V HN -0.856 7.300 8.190 0.141 0.119 0.480 68 Q N -1.473 118.361 119.800 0.057 0.000 2.347 68 Q HA 0.288 4.754 4.340 0.082 -0.078 0.271 68 Q C -2.292 173.711 176.000 0.005 0.000 1.064 68 Q CA -1.026 54.806 55.803 0.049 0.000 0.800 68 Q CB 4.007 32.765 28.738 0.033 0.000 1.304 68 Q HN 0.147 8.443 8.270 0.044 0.000 0.438 69 L N 4.560 125.783 121.223 0.000 0.000 2.309 69 L HA 0.436 4.850 4.340 -0.161 -0.171 0.282 69 L C -2.165 174.658 176.870 -0.079 0.000 1.036 69 L CA -1.911 52.870 54.840 -0.097 0.000 0.806 69 L CB 2.670 44.656 42.059 -0.123 0.000 1.220 69 L HN 0.986 9.133 8.230 0.062 0.120 0.429 70 V N 5.700 125.536 119.914 -0.131 0.000 2.532 70 V HA 0.817 5.088 4.120 -0.068 -0.192 0.294 70 V C -2.275 173.739 176.094 -0.134 0.000 1.036 70 V CA -2.079 60.163 62.300 -0.097 0.000 0.876 70 V CB 2.473 34.259 31.823 -0.062 0.000 1.012 70 V HN 1.183 9.139 8.190 -0.192 0.119 0.432 71 I N 3.845 124.344 120.570 -0.118 0.000 2.750 71 I HA 0.787 5.016 4.170 -0.139 -0.143 0.308 71 I C -1.876 174.201 176.117 -0.067 0.000 1.016 71 I CA -3.701 57.525 61.300 -0.122 0.000 1.098 71 I CB 3.537 41.443 38.000 -0.156 0.000 1.279 71 I HN 0.347 8.442 8.210 -0.089 0.062 0.454 72 D N 0.086 120.457 120.400 -0.048 0.000 2.302 72 D HA 0.367 5.058 4.640 -0.027 -0.067 0.248 72 D C -0.151 176.134 176.300 -0.024 0.000 1.094 72 D CA -2.746 51.237 54.000 -0.028 0.000 0.897 72 D CB -0.298 40.493 40.800 -0.015 0.000 1.200 72 D HN -0.497 7.846 8.370 -0.045 0.000 0.429 73 P HA -0.341 4.086 4.420 0.011 0.000 0.218 73 P C 0.766 178.083 177.300 0.028 0.000 1.152 73 P CA 2.768 65.873 63.100 0.010 0.000 0.857 73 P CB 0.124 31.832 31.700 0.013 0.000 0.787 74 M N -3.467 116.137 119.600 0.007 0.000 2.080 74 M HA -0.344 4.177 4.480 0.068 0.000 0.260 74 M C 1.429 177.695 176.300 -0.057 0.000 1.068 74 M CA 3.779 59.073 55.300 -0.009 0.000 1.109 74 M CB -0.123 32.435 32.600 -0.069 0.000 1.342 74 M HN -0.224 8.041 8.290 -0.006 0.021 0.405 75 S N 0.027 115.672 115.700 -0.091 0.000 2.406 75 S HA -0.297 4.060 4.470 -0.187 0.000 0.228 75 S C 1.900 176.492 174.600 -0.014 0.000 1.020 75 S CA 3.029 61.162 58.200 -0.111 0.000 0.965 75 S CB -0.109 63.003 63.200 -0.146 0.000 0.798 75 S HN -0.363 7.950 8.310 -0.068 -0.044 0.488 76 L N 2.242 123.464 121.223 -0.000 0.000 2.034 76 L HA -0.453 3.871 4.340 -0.026 0.000 0.217 76 L C 1.340 178.249 176.870 0.064 0.000 1.077 76 L CA 3.200 58.047 54.840 0.012 0.000 0.769 76 L CB -0.298 41.770 42.059 0.016 0.000 0.890 76 L HN 0.182 8.196 8.230 -0.011 0.210 0.435 77 Q N -3.004 116.886 119.800 0.150 0.000 2.378 77 Q HA -0.277 4.109 4.340 0.076 0.000 0.205 77 Q C 1.022 177.120 176.000 0.164 0.000 0.954 77 Q CA 2.646 58.536 55.803 0.144 0.000 0.901 77 Q CB 0.099 28.923 28.738 0.142 0.000 0.981 77 Q HN -0.379 7.994 8.270 0.179 0.004 0.483 78 Y N -2.304 118.007 120.300 0.018 0.000 2.314 78 Y HA -0.118 4.502 4.550 0.117 0.000 0.294 78 Y C 1.533 177.442 175.900 0.016 0.000 1.119 78 Y CA 2.229 60.381 58.100 0.086 0.000 1.179 78 Y CB 1.130 39.734 38.460 0.239 0.000 1.025 78 Y HN -0.458 7.937 8.280 0.486 0.177 0.541 79 L N -8.257 112.948 121.223 -0.031 0.000 2.477 79 L HA 0.298 4.585 4.340 -0.088 0.000 0.220 79 L C 0.153 177.008 176.870 -0.024 0.000 1.106 79 L CA -0.242 54.503 54.840 -0.158 0.000 0.851 79 L CB 0.270 42.086 42.059 -0.406 0.000 0.994 79 L HN 0.276 8.374 8.230 -0.031 0.113 0.462 80 I N -1.119 119.454 120.570 0.005 0.000 3.442 80 I HA -0.354 3.822 4.170 0.010 0.000 0.358 80 I C 0.940 177.068 176.117 0.018 0.000 1.163 80 I CA 1.185 62.493 61.300 0.014 0.000 1.629 80 I CB -1.156 36.855 38.000 0.019 0.000 1.237 80 I HN -0.542 7.641 8.210 0.018 0.038 0.453 81 G N 4.760 113.571 108.800 0.018 0.000 2.468 81 G HA2 -0.423 3.698 3.960 0.023 0.000 0.311 81 G HA3 -0.423 3.547 3.960 0.017 0.000 0.311 81 G C -0.471 174.445 174.900 0.027 0.000 0.942 81 G CA 0.621 45.734 45.100 0.021 0.000 0.893 81 G HN 0.529 8.770 8.290 0.016 0.058 0.513 82 G N -0.551 108.270 108.800 0.035 0.000 2.582 82 G HA2 0.376 4.349 3.960 0.041 0.000 0.232 82 G HA3 0.376 4.716 3.960 0.061 -0.344 0.232 82 G C -1.893 173.037 174.900 0.049 0.000 1.458 82 G CA -0.712 44.416 45.100 0.047 0.000 1.062 82 G HN 0.040 8.305 8.290 0.029 0.043 0.566 83 T N 1.242 115.829 114.554 0.055 0.000 3.105 83 T HA 0.688 5.322 4.350 0.065 -0.245 0.321 83 T C -1.668 173.054 174.700 0.036 0.000 1.135 83 T CA -0.007 62.122 62.100 0.049 0.000 1.053 83 T CB 3.144 72.026 68.868 0.023 0.000 1.133 83 T HN 0.423 8.593 8.240 0.063 0.108 0.463 84 V N 4.697 124.657 119.914 0.076 0.000 2.864 84 V HA 0.961 5.133 4.120 -0.183 -0.162 0.314 84 V C -2.753 173.378 176.094 0.063 0.000 1.073 84 V CA -3.727 58.568 62.300 -0.009 0.000 0.956 84 V CB 3.508 35.396 31.823 0.108 0.000 1.023 84 V HN 0.126 8.397 8.190 0.135 0.000 0.435 85 D N 3.178 123.531 120.400 -0.080 0.000 2.837 85 D HA 0.127 4.909 4.640 0.237 0.000 0.220 85 D C -2.799 173.554 176.300 0.089 0.000 1.236 85 D CA -0.868 53.180 54.000 0.080 0.000 0.838 85 D CB 3.559 44.377 40.800 0.031 0.000 1.647 85 D HN 0.435 8.575 8.370 -0.384 0.000 0.486 86 Y N -0.183 120.240 120.300 0.205 0.000 2.446 86 Y HA 0.443 5.173 4.550 0.300 0.000 0.338 86 Y C 0.154 176.119 175.900 0.108 0.000 1.055 86 Y CA -0.637 57.588 58.100 0.207 0.000 1.101 86 Y CB 3.808 42.356 38.460 0.147 0.000 1.221 86 Y HN 0.253 8.767 8.280 0.390 0.000 0.460 87 T N 8.015 122.796 114.554 0.378 0.000 3.160 87 T HA 0.280 4.742 4.350 0.187 0.000 0.346 87 T C -1.761 173.064 174.700 0.208 0.000 1.027 87 T CA -0.098 62.131 62.100 0.216 0.000 1.287 87 T CB 0.713 69.651 68.868 0.116 0.000 0.997 87 T HN 0.537 9.059 8.240 0.469 0.000 0.518 88 E N 4.347 124.651 120.200 0.173 0.000 2.250 88 E HA 0.001 4.431 4.350 0.134 0.000 0.265 88 E C -0.064 176.574 176.600 0.064 0.000 1.033 88 E CA -0.435 56.031 56.400 0.110 0.000 0.888 88 E CB 1.930 31.655 29.700 0.041 0.000 1.151 88 E HN 0.162 8.615 8.360 0.154 0.000 0.412 89 G N -0.234 108.595 108.800 0.048 0.000 2.579 89 G HA2 -0.183 3.792 3.960 0.024 0.000 0.080 89 G HA3 -0.183 3.799 3.960 0.036 0.000 0.080 89 G C -1.067 173.850 174.900 0.029 0.000 1.040 89 G CA -0.215 44.905 45.100 0.033 0.000 1.118 89 G HN -0.107 8.213 8.290 0.051 0.000 0.485 90 L N 0.168 121.407 121.223 0.027 0.000 2.084 90 L HA 0.213 4.565 4.340 0.020 0.000 0.202 90 L C 1.436 178.322 176.870 0.027 0.000 1.074 90 L CA 1.661 56.514 54.840 0.023 0.000 0.757 90 L CB -0.370 41.701 42.059 0.020 0.000 0.918 90 L HN -0.000 8.246 8.230 0.028 0.000 0.444 91 E N -0.979 119.239 120.200 0.030 0.000 2.333 91 E HA -0.164 4.202 4.350 0.027 0.000 0.200 91 E C -0.423 176.199 176.600 0.036 0.000 1.010 91 E CA 0.273 56.692 56.400 0.031 0.000 0.841 91 E CB 0.059 29.778 29.700 0.032 0.000 0.757 91 E HN 0.300 8.678 8.360 0.030 0.000 0.508 92 G N -2.325 106.501 108.800 0.043 0.000 2.576 92 G HA2 -0.139 3.848 3.960 0.045 0.000 0.686 92 G HA3 -0.139 3.849 3.960 0.047 0.000 0.686 92 G C -1.229 173.717 174.900 0.078 0.000 1.242 92 G CA -0.731 44.400 45.100 0.051 0.000 0.819 92 G HN -0.428 7.826 8.290 0.042 0.061 0.655 93 S N 0.594 116.351 115.700 0.096 0.000 2.711 93 S HA -0.201 4.383 4.470 0.190 0.000 0.335 93 S C -0.076 174.653 174.600 0.216 0.000 1.175 93 S CA 0.703 59.010 58.200 0.179 0.000 1.372 93 S CB -1.034 62.258 63.200 0.154 0.000 1.337 93 S HN 0.106 8.460 8.310 0.074 0.000 0.572 94 R N 4.309 124.912 120.500 0.172 0.000 2.404 94 R HA 0.208 4.567 4.340 0.031 0.000 0.291 94 R C -2.356 173.900 176.300 -0.074 0.000 1.025 94 R CA -0.765 55.368 56.100 0.054 0.000 0.991 94 R CB 1.480 31.798 30.300 0.029 0.000 1.053 94 R HN -0.470 7.906 8.270 0.176 0.000 0.479 95 F N 4.536 124.193 119.950 -0.488 0.000 2.520 95 F HA 0.533 4.392 4.527 -1.112 0.000 0.322 95 F C -0.813 174.639 175.800 -0.581 0.000 1.103 95 F CA -2.115 55.372 58.000 -0.855 0.000 0.926 95 F CB 3.301 41.660 39.000 -1.068 0.000 1.154 95 F HN 0.287 8.512 8.300 -0.126 0.000 0.453 96 T N 7.603 121.589 114.554 -0.946 0.000 2.971 96 T HA 0.372 4.282 4.350 -0.734 0.000 0.304 96 T C -2.076 172.196 174.700 -0.712 0.000 1.038 96 T CA -0.620 61.070 62.100 -0.684 0.000 1.007 96 T CB 2.446 71.147 68.868 -0.279 0.000 1.055 96 T HN 0.385 7.980 8.240 -1.075 0.000 0.451 97 V N 3.819 123.442 119.914 -0.485 0.000 3.001 97 V HA 0.881 5.043 4.120 -0.226 -0.178 0.314 97 V C -1.235 174.884 176.094 0.041 0.000 1.099 97 V CA -3.204 58.972 62.300 -0.206 0.000 0.989 97 V CB 2.996 34.797 31.823 -0.037 0.000 1.040 97 V HN 0.684 8.600 8.190 -0.456 0.000 0.434 98 N N 2.410 121.152 118.700 0.071 0.000 2.371 98 N HA 0.192 5.003 4.740 0.119 0.000 0.291 98 N C -2.066 173.500 175.510 0.093 0.000 1.053 98 N CA -1.073 52.030 53.050 0.088 0.000 0.870 98 N CB 3.406 41.919 38.487 0.042 0.000 1.503 98 N HN 0.827 9.120 8.380 0.051 0.117 0.485 99 N N 1.425 120.186 118.700 0.102 0.000 2.732 99 N HA 0.483 5.259 4.740 0.060 0.000 0.259 99 N C -1.895 173.645 175.510 0.050 0.000 1.402 99 N CA -2.039 51.060 53.050 0.082 0.000 0.829 99 N CB 1.037 39.596 38.487 0.120 0.000 1.495 99 N HN 0.163 8.607 8.380 0.106 0.000 0.511 100 P HA -0.143 4.280 4.420 0.005 0.000 0.215 100 P C 0.810 178.111 177.300 0.002 0.000 1.153 100 P CA 2.815 65.921 63.100 0.010 0.000 0.853 100 P CB 0.455 32.157 31.700 0.003 0.000 0.788 101 N N -3.873 114.830 118.700 0.005 0.000 2.309 101 N HA -0.295 4.426 4.740 -0.031 0.000 0.182 101 N C 0.241 175.749 175.510 -0.003 0.000 1.018 101 N CA 1.904 54.944 53.050 -0.017 0.000 0.876 101 N CB -0.526 37.931 38.487 -0.050 0.000 0.972 101 N HN 0.093 8.483 8.380 0.017 0.000 0.434 102 A N -0.775 122.064 122.820 0.031 0.000 1.843 102 A HA -0.043 4.278 4.320 0.002 0.000 0.213 102 A C 1.322 178.891 177.584 -0.027 0.000 1.239 102 A CA 1.945 53.994 52.037 0.020 0.000 0.606 102 A CB 0.266 19.319 19.000 0.089 0.000 0.903 102 A HN -0.676 7.373 8.150 0.055 0.134 0.455 103 T N -3.092 111.454 114.554 -0.012 0.000 2.720 103 T HA -0.296 4.024 4.350 -0.049 0.000 0.268 103 T C 1.508 176.187 174.700 -0.034 0.000 1.037 103 T CA 1.547 63.629 62.100 -0.030 0.000 1.144 103 T CB 0.929 69.788 68.868 -0.015 0.000 0.864 103 T HN -0.193 8.056 8.240 0.014 0.000 0.444 104 S N 2.079 117.764 115.700 -0.024 0.000 3.585 104 S HA -0.334 4.234 4.470 -0.023 -0.111 0.638 104 S C -0.838 173.746 174.600 -0.026 0.000 2.340 104 S CA 1.616 59.800 58.200 -0.027 0.000 2.517 104 S CB -0.186 62.993 63.200 -0.034 0.000 0.329 104 S HN -0.163 8.040 8.310 -0.015 0.098 1.795 105 T N 1.328 115.866 114.554 -0.026 0.000 2.823 105 T HA 0.224 4.559 4.350 -0.025 0.000 0.279 105 T C 0.050 174.734 174.700 -0.027 0.000 0.998 105 T CA -0.565 61.520 62.100 -0.025 0.000 0.994 105 T CB 1.124 69.980 68.868 -0.021 0.000 0.960 105 T HN 0.156 8.380 8.240 -0.026 0.000 0.448 106 C N 3.352 122.635 119.300 -0.028 0.000 2.478 106 C HA 0.339 4.782 4.460 -0.027 0.000 0.397 106 C C 0.732 175.707 174.990 -0.026 0.000 1.360 106 C CA -1.044 57.957 59.018 -0.029 0.000 2.191 106 C CB 2.242 29.962 27.740 -0.034 0.000 2.654 106 C HN 0.480 8.693 8.230 -0.029 0.000 0.548 107 G N 1.401 110.186 108.800 -0.026 0.000 2.148 107 G HA2 -0.204 3.742 3.960 -0.022 0.000 0.157 107 G HA3 -0.204 3.743 3.960 -0.021 0.000 0.157 107 G C -0.320 174.563 174.900 -0.028 0.000 1.012 107 G CA -0.644 44.441 45.100 -0.024 0.000 0.677 107 G HN 0.051 8.324 8.290 -0.028 0.000 0.506 108 C N -0.597 118.683 119.300 -0.035 0.000 2.181 108 C HA -0.304 4.125 4.460 -0.051 0.000 0.249 108 C C 0.106 175.069 174.990 -0.044 0.000 0.928 108 C CA 1.214 60.206 59.018 -0.043 0.000 2.956 108 C CB -0.739 26.977 27.740 -0.039 0.000 1.717 108 C HN -0.269 7.940 8.230 -0.035 0.000 0.328 109 G N 3.776 112.545 108.800 -0.052 0.000 4.040 109 G HA2 0.148 4.085 3.960 -0.039 0.000 0.328 109 G HA3 0.148 4.089 3.960 -0.033 0.000 0.328 109 G C -1.076 173.783 174.900 -0.068 0.000 1.503 109 G CA -0.263 44.810 45.100 -0.046 0.000 0.909 109 G HN 0.257 8.512 8.290 -0.058 0.000 0.495 110 S N 0.574 116.209 115.700 -0.108 0.000 3.547 110 S HA -0.238 4.077 4.470 -0.259 0.000 0.832 110 S C -1.143 173.284 174.600 -0.289 0.000 1.254 110 S CA 0.824 58.897 58.200 -0.212 0.000 0.991 110 S CB 0.507 63.636 63.200 -0.118 0.000 0.544 110 S HN -0.169 8.084 8.310 -0.095 0.000 0.369 111 S N 0.605 115.961 115.700 -0.573 0.000 2.720 111 S HA 0.232 4.551 4.470 -0.252 0.000 0.278 111 S C -0.936 173.242 174.600 -0.703 0.000 1.172 111 S CA 0.317 58.246 58.200 -0.452 0.000 1.019 111 S CB 0.564 63.591 63.200 -0.289 0.000 1.049 111 S HN 0.231 8.003 8.310 -0.896 0.000 0.483 112 F N 4.560 124.503 119.950 -0.012 0.000 1.865 112 F HA 0.335 4.856 4.527 -0.009 0.000 0.227 112 F C 0.310 176.103 175.800 -0.012 0.000 1.255 112 F CA 0.316 58.309 58.000 -0.011 0.000 1.288 112 F CB 0.463 39.458 39.000 -0.010 0.000 1.946 112 F HN 0.073 8.356 8.300 -0.028 0.000 0.179 113 S N -1.577 114.256 115.700 0.221 0.000 2.815 113 S HA 0.329 4.843 4.470 0.072 0.000 0.296 113 S C -1.031 173.611 174.600 0.071 0.000 1.224 113 S CA -0.646 57.616 58.200 0.103 0.000 0.938 113 S CB 0.756 64.004 63.200 0.081 0.000 1.285 113 S HN -0.466 8.017 8.310 0.287 0.000 0.549 114 I N 0.000 120.593 120.570 0.038 0.000 2.984 114 I HA 0.000 4.179 4.170 0.014 0.000 0.288 114 I CA 0.000 61.313 61.300 0.022 0.000 1.566 114 I CB 0.000 38.006 38.000 0.009 0.000 1.214 114 I HN 0.000 8.230 8.210 0.033 0.000 0.494