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 1y1d_1_B DATA FIRST_RESID 1010 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 1010 C HA 0.000 4.460 4.460 0.000 0.000 0.325 1010 C C 0.000 175.027 174.990 0.062 0.000 1.270 1010 C CA 0.000 59.050 59.018 0.054 0.000 1.963 1010 C CB 0.000 27.766 27.740 0.044 0.000 2.134 1011 P HA 0.182 4.602 4.420 0.000 0.000 0.236 1011 P C -0.163 177.212 177.300 0.125 0.000 1.177 1011 P CA 0.754 63.952 63.100 0.162 0.000 0.773 1011 P CB 0.304 32.193 31.700 0.315 0.000 0.878 1012 L N -0.007 121.178 121.223 -0.064 0.000 2.482 1012 L HA 0.579 4.909 4.340 -0.017 0.000 0.269 1012 L C -1.135 175.671 176.870 -0.107 0.000 0.967 1012 L CA -0.676 54.086 54.840 -0.130 0.000 0.851 1012 L CB 2.007 43.780 42.059 -0.477 0.000 1.242 1012 L HN -0.230 8.000 8.230 0.000 0.000 0.404 1013 M N 5.234 124.784 119.600 -0.083 0.000 2.530 1013 M HA 0.669 5.138 4.480 -0.017 0.000 0.307 1013 M C -1.875 174.331 176.300 -0.157 0.000 1.161 1013 M CA -0.633 54.567 55.300 -0.166 0.000 0.903 1013 M CB 2.289 34.777 32.600 -0.185 0.000 1.711 1013 M HN 0.375 8.665 8.290 0.000 0.000 0.451 1014 V N 3.899 123.693 119.914 -0.200 0.000 2.540 1014 V HA 0.543 4.653 4.120 -0.017 0.000 0.302 1014 V C -0.814 175.176 176.094 -0.174 0.000 1.035 1014 V CA -0.798 61.409 62.300 -0.154 0.000 0.873 1014 V CB 2.062 33.808 31.823 -0.129 0.000 0.992 1014 V HN 0.856 9.046 8.190 0.000 0.000 0.428 1015 K N 3.609 123.929 120.400 -0.133 0.000 2.345 1015 K HA 0.806 5.115 4.320 -0.017 0.000 0.255 1015 K C -1.657 174.878 176.600 -0.108 0.000 0.934 1015 K CA -0.407 55.809 56.287 -0.119 0.000 0.801 1015 K CB 2.074 34.520 32.500 -0.090 0.000 1.137 1015 K HN 0.441 8.691 8.250 0.000 0.000 0.424 1016 V N 5.383 125.222 119.914 -0.125 0.000 2.638 1016 V HA 0.529 4.639 4.120 -0.017 0.000 0.306 1016 V C -0.777 175.229 176.094 -0.146 0.000 1.052 1016 V CA -0.859 61.349 62.300 -0.153 0.000 0.885 1016 V CB 1.443 33.126 31.823 -0.232 0.000 0.999 1016 V HN 0.690 8.880 8.190 0.000 0.000 0.424 1017 L N 2.936 124.093 121.223 -0.111 0.000 2.354 1017 L HA 0.661 4.990 4.340 -0.017 0.000 0.269 1017 L C -0.879 175.961 176.870 -0.051 0.000 1.005 1017 L CA -0.577 54.224 54.840 -0.065 0.000 0.819 1017 L CB 2.358 44.409 42.059 -0.013 0.000 1.311 1017 L HN 0.585 8.815 8.230 0.000 0.000 0.423 1018 D N 1.249 121.648 120.400 -0.002 0.000 2.392 1018 D HA 0.366 4.995 4.640 -0.017 0.000 0.228 1018 D C 0.342 176.750 176.300 0.180 0.000 1.074 1018 D CA -0.332 53.729 54.000 0.102 0.000 0.838 1018 D CB 2.237 43.108 40.800 0.119 0.000 1.067 1018 D HN 0.611 8.981 8.370 0.000 0.000 0.511 1019 A N 3.319 126.288 122.820 0.248 0.000 2.208 1019 A HA 0.057 4.367 4.320 -0.017 0.000 0.209 1019 A C 1.826 179.530 177.584 0.200 0.000 1.161 1019 A CA 0.335 52.489 52.037 0.195 0.000 0.782 1019 A CB 0.182 19.288 19.000 0.177 0.000 0.816 1019 A HN 0.479 8.629 8.150 0.000 0.000 0.477 1020 V N -0.530 119.557 119.914 0.289 0.000 2.500 1020 V HA -0.080 4.029 4.120 -0.017 0.000 0.243 1020 V C 2.402 178.604 176.094 0.180 0.000 1.039 1020 V CA 1.728 64.168 62.300 0.234 0.000 1.053 1020 V CB -0.521 31.490 31.823 0.313 0.000 0.695 1020 V HN 0.519 8.709 8.190 0.000 0.000 0.463 1021 R N 0.013 120.630 120.500 0.194 0.000 2.254 1021 R HA 0.281 4.611 4.340 -0.017 0.000 0.195 1021 R C 1.371 177.730 176.300 0.099 0.000 0.957 1021 R CA 0.644 56.825 56.100 0.135 0.000 1.024 1021 R CB 0.209 30.590 30.300 0.135 0.000 0.952 1021 R HN 0.527 8.797 8.270 0.000 0.000 0.484 1022 G N 1.925 110.785 108.800 0.101 0.000 2.324 1022 G HA2 -0.270 3.679 3.960 -0.017 0.000 0.292 1022 G HA3 -0.270 3.679 3.960 -0.017 0.000 0.292 1022 G C -0.233 174.702 174.900 0.058 0.000 1.079 1022 G CA 0.484 45.627 45.100 0.072 0.000 1.026 1022 G HN 0.440 8.730 8.290 0.000 0.000 0.506 1023 S N -1.268 114.468 115.700 0.061 0.000 2.596 1023 S HA 0.886 5.346 4.470 -0.017 0.000 0.270 1023 S C -2.963 171.652 174.600 0.026 0.000 1.155 1023 S CA -1.133 57.093 58.200 0.044 0.000 0.827 1023 S CB 3.078 66.311 63.200 0.055 0.000 1.130 1023 S HN 0.256 8.566 8.310 0.000 0.000 0.467 1024 P HA 0.315 4.735 4.420 0.000 0.000 0.269 1024 P C -0.803 176.475 177.300 -0.038 0.000 1.215 1024 P CA -0.056 63.030 63.100 -0.023 0.000 0.780 1024 P CB 0.198 31.888 31.700 -0.017 0.000 0.898 1025 A N 4.060 126.799 122.820 -0.135 0.000 2.316 1025 A HA 0.469 4.778 4.320 -0.017 0.000 0.311 1025 A C 0.280 177.757 177.584 -0.179 0.000 1.339 1025 A CA -0.617 51.254 52.037 -0.276 0.000 0.960 1025 A CB -0.664 17.907 19.000 -0.715 0.000 1.152 1025 A HN 0.441 8.591 8.150 0.000 0.000 0.547 1026 I N 1.839 122.414 120.570 0.008 0.000 2.488 1026 I HA 0.256 4.415 4.170 -0.017 0.000 0.299 1026 I C 0.821 176.967 176.117 0.047 0.000 0.984 1026 I CA -0.475 60.834 61.300 0.015 0.000 1.250 1026 I CB 1.099 39.121 38.000 0.036 0.000 1.389 1026 I HN 0.774 8.985 8.210 0.000 0.000 0.488 1027 N N 2.578 121.282 118.700 0.005 0.000 2.747 1027 N HA -0.148 4.581 4.740 -0.017 0.000 0.249 1027 N C -0.974 174.546 175.510 0.018 0.000 1.107 1027 N CA 0.347 53.405 53.050 0.013 0.000 0.707 1027 N CB -0.822 37.684 38.487 0.032 0.000 1.054 1027 N HN 0.313 8.693 8.380 0.000 0.000 0.555 1028 V N 0.522 120.410 119.914 -0.043 0.000 2.461 1028 V HA 0.643 4.753 4.120 -0.017 0.000 0.275 1028 V C 1.097 177.154 176.094 -0.062 0.000 1.047 1028 V CA -0.364 61.891 62.300 -0.075 0.000 0.955 1028 V CB 1.107 32.792 31.823 -0.230 0.000 0.988 1028 V HN 0.413 8.603 8.190 0.000 0.000 0.471 1029 A N 5.449 128.258 122.820 -0.018 0.000 2.401 1029 A HA 0.643 4.953 4.320 -0.017 0.000 0.259 1029 A C -0.373 177.203 177.584 -0.013 0.000 1.103 1029 A CA -0.199 51.828 52.037 -0.017 0.000 0.789 1029 A CB 0.512 19.553 19.000 0.068 0.000 1.035 1029 A HN 0.726 8.876 8.150 0.000 0.000 0.491 1030 V N 4.360 124.215 119.914 -0.098 0.000 2.623 1030 V HA 0.372 4.482 4.120 -0.017 0.000 0.304 1030 V C -0.641 175.332 176.094 -0.201 0.000 1.054 1030 V CA -0.572 61.681 62.300 -0.078 0.000 0.882 1030 V CB 1.655 33.414 31.823 -0.107 0.000 1.002 1030 V HN 0.974 9.164 8.190 0.000 0.000 0.424 1031 H N 2.838 121.847 119.070 -0.102 0.000 2.489 1031 H HA 0.662 5.207 4.556 -0.017 0.000 0.343 1031 H C -1.124 174.042 175.328 -0.270 0.000 1.086 1031 H CA -0.533 55.385 56.048 -0.216 0.000 1.198 1031 H CB 2.638 32.292 29.762 -0.181 0.000 1.490 1031 H HN 0.410 8.690 8.280 0.000 0.000 0.504 1032 V N 4.489 124.233 119.914 -0.284 0.000 2.513 1032 V HA 0.359 4.469 4.120 -0.017 0.000 0.299 1032 V C -0.583 175.314 176.094 -0.329 0.000 1.035 1032 V CA -0.610 61.611 62.300 -0.131 0.000 0.889 1032 V CB 1.164 33.041 31.823 0.089 0.000 0.988 1032 V HN 0.479 8.669 8.190 0.000 0.000 0.440 1033 F N 2.439 122.464 119.950 0.125 0.000 2.593 1033 F HA 0.740 5.256 4.527 -0.017 0.000 0.320 1033 F C 0.103 176.018 175.800 0.192 0.000 1.060 1033 F CA -0.850 57.262 58.000 0.187 0.000 0.940 1033 F CB 1.942 40.998 39.000 0.092 0.000 1.268 1033 F HN 0.314 8.614 8.300 0.000 0.000 0.475 1034 R N 1.596 122.308 120.500 0.353 0.000 2.621 1034 R HA 0.463 4.792 4.340 -0.017 0.000 0.292 1034 R C -1.126 175.187 176.300 0.022 0.000 0.969 1034 R CA -1.047 55.001 56.100 -0.088 0.000 0.887 1034 R CB 1.596 31.631 30.300 -0.442 0.000 1.180 1034 R HN 0.591 8.861 8.270 0.000 0.000 0.450 1035 K N 2.687 122.936 120.400 -0.252 0.000 2.412 1035 K HA 0.218 4.528 4.320 -0.017 0.000 0.284 1035 K C -0.681 175.728 176.600 -0.317 0.000 1.046 1035 K CA 0.190 56.157 56.287 -0.532 0.000 0.999 1035 K CB 1.003 33.029 32.500 -0.790 0.000 0.941 1035 K HN 0.633 8.883 8.250 0.000 0.000 0.474 1036 A N 3.683 126.358 122.820 -0.243 0.000 2.272 1036 A HA 0.515 4.825 4.320 -0.017 0.000 0.275 1036 A C 1.197 178.688 177.584 -0.155 0.000 1.096 1036 A CA 0.196 52.146 52.037 -0.146 0.000 0.822 1036 A CB 0.373 19.325 19.000 -0.080 0.000 1.088 1036 A HN 0.919 9.069 8.150 0.000 0.000 0.495 1037 A N -0.255 122.502 122.820 -0.105 0.000 2.032 1037 A HA -0.118 4.192 4.320 -0.017 0.000 0.221 1037 A C 1.395 178.919 177.584 -0.100 0.000 1.165 1037 A CA 2.186 54.166 52.037 -0.095 0.000 0.645 1037 A CB -0.994 17.969 19.000 -0.062 0.000 0.807 1037 A HN 0.958 9.108 8.150 0.000 0.000 0.453 1038 D N -2.843 117.498 120.400 -0.099 0.000 2.339 1038 D HA 0.281 4.911 4.640 -0.017 0.000 0.217 1038 D C 0.282 176.505 176.300 -0.129 0.000 1.050 1038 D CA 0.675 54.619 54.000 -0.093 0.000 0.856 1038 D CB -0.319 40.441 40.800 -0.068 0.000 0.922 1038 D HN 0.514 8.884 8.370 0.000 0.000 0.518 1039 D N -1.219 119.069 120.400 -0.187 0.000 2.954 1039 D HA -0.183 4.447 4.640 -0.017 0.000 0.200 1039 D C 0.541 176.640 176.300 -0.336 0.000 1.022 1039 D CA 1.078 54.920 54.000 -0.264 0.000 1.003 1039 D CB -1.880 38.803 40.800 -0.195 0.000 1.073 1039 D HN 0.816 9.186 8.370 0.000 0.000 0.438 1040 T N -3.056 111.338 114.554 -0.266 0.000 2.934 1040 T HA 0.577 4.917 4.350 -0.017 0.000 0.283 1040 T C 0.027 174.557 174.700 -0.282 0.000 1.005 1040 T CA -0.613 61.347 62.100 -0.234 0.000 1.041 1040 T CB 1.314 70.134 68.868 -0.080 0.000 1.042 1040 T HN 0.353 8.593 8.240 0.000 0.000 0.505 1041 W N 1.300 122.566 121.300 -0.058 0.000 2.387 1041 W HA 0.421 5.071 4.660 -0.017 0.000 0.310 1041 W C 0.683 177.259 176.519 0.095 0.000 1.181 1041 W CA -0.613 56.712 57.345 -0.033 0.000 1.333 1041 W CB 0.415 29.759 29.460 -0.194 0.000 1.286 1041 W HN 0.772 8.952 8.180 0.000 0.000 0.455 1042 E N 5.147 125.577 120.200 0.383 0.000 2.227 1042 E HA 0.279 4.619 4.350 -0.017 0.000 0.282 1042 E C -2.129 174.744 176.600 0.454 0.000 1.015 1042 E CA -2.411 54.188 56.400 0.331 0.000 0.823 1042 E CB 1.074 30.890 29.700 0.193 0.000 1.081 1042 E HN 0.003 8.363 8.360 0.000 0.000 0.396 1043 P HA -0.038 4.382 4.420 0.000 0.000 0.265 1043 P C -0.996 176.391 177.300 0.146 0.000 1.193 1043 P CA 0.490 63.675 63.100 0.141 0.000 0.765 1043 P CB 0.353 32.111 31.700 0.096 0.000 0.823 1044 F N 2.906 122.792 119.950 -0.107 0.000 2.581 1044 F HA 0.588 5.105 4.527 -0.017 0.000 0.278 1044 F C 0.018 175.781 175.800 -0.061 0.000 1.000 1044 F CA 0.504 58.498 58.000 -0.009 0.000 1.230 1044 F CB 0.501 39.571 39.000 0.118 0.000 1.008 1044 F HN 0.395 8.695 8.300 0.000 0.000 0.695 1045 A N -0.201 122.565 122.820 -0.089 0.000 2.586 1045 A HA 0.661 4.971 4.320 -0.017 0.000 0.291 1045 A C -1.144 176.318 177.584 -0.203 0.000 1.062 1045 A CA 0.068 51.989 52.037 -0.192 0.000 0.666 1045 A CB 0.611 19.509 19.000 -0.169 0.000 1.281 1045 A HN 0.545 8.695 8.150 0.000 0.000 0.421 1046 S N -0.795 114.766 115.700 -0.232 0.000 2.615 1046 S HA 0.986 5.445 4.470 -0.017 0.000 0.269 1046 S C -0.172 174.274 174.600 -0.257 0.000 1.161 1046 S CA 0.036 58.041 58.200 -0.324 0.000 0.817 1046 S CB 1.194 64.071 63.200 -0.538 0.000 1.131 1046 S HN 2.700 11.010 8.310 0.000 0.000 0.467 1047 G N 0.176 108.812 108.800 -0.273 0.000 2.427 1047 G HA2 0.583 4.533 3.960 -0.017 0.000 0.306 1047 G HA3 0.583 4.533 3.960 -0.017 0.000 0.306 1047 G C -2.281 172.521 174.900 -0.163 0.000 1.280 1047 G CA -0.826 44.165 45.100 -0.183 0.000 0.837 1047 G HN 0.764 9.054 8.290 0.000 0.000 0.482 1048 K N -0.011 120.322 120.400 -0.111 0.000 2.426 1048 K HA 0.653 4.962 4.320 -0.017 0.000 0.251 1048 K C 0.130 176.685 176.600 -0.076 0.000 0.941 1048 K CA -0.555 55.679 56.287 -0.087 0.000 0.808 1048 K CB 2.089 34.553 32.500 -0.060 0.000 1.265 1048 K HN 0.848 9.098 8.250 0.000 0.000 0.432 1049 T N -0.673 113.833 114.554 -0.081 0.000 2.900 1049 T HA 0.170 4.509 4.350 -0.017 0.000 0.307 1049 T C 0.664 175.338 174.700 -0.044 0.000 1.065 1049 T CA -0.656 61.398 62.100 -0.077 0.000 1.105 1049 T CB 0.970 69.773 68.868 -0.107 0.000 0.979 1049 T HN 0.545 8.785 8.240 0.000 0.000 0.544 1050 S N 0.926 116.610 115.700 -0.027 0.000 2.671 1050 S HA 0.516 4.976 4.470 -0.017 0.000 0.272 1050 S C 1.793 176.389 174.600 -0.007 0.000 1.174 1050 S CA -0.141 58.055 58.200 -0.006 0.000 1.004 1050 S CB -0.231 62.981 63.200 0.021 0.000 1.077 1050 S HN 1.063 9.373 8.310 0.000 0.000 0.553 1051 E N 0.084 120.285 120.200 0.001 0.000 2.333 1051 E HA -0.068 4.272 4.350 -0.017 0.000 0.198 1051 E C 1.978 178.580 176.600 0.003 0.000 1.007 1051 E CA 1.494 57.896 56.400 0.003 0.000 0.845 1051 E CB -1.108 28.595 29.700 0.005 0.000 0.766 1051 E HN 0.874 9.234 8.360 0.000 0.000 0.507 1052 S N -2.099 113.604 115.700 0.006 0.000 2.575 1052 S HA 0.405 4.864 4.470 -0.017 0.000 0.215 1052 S C 1.980 176.574 174.600 -0.009 0.000 0.966 1052 S CA 1.008 59.213 58.200 0.008 0.000 0.911 1052 S CB 0.078 63.294 63.200 0.027 0.000 0.780 1052 S HN 1.617 9.927 8.310 0.000 0.000 0.514 1053 G N 0.578 109.361 108.800 -0.029 0.000 2.159 1053 G HA2 -0.234 3.716 3.960 -0.017 0.000 0.256 1053 G HA3 -0.234 3.716 3.960 -0.017 0.000 0.256 1053 G C -0.289 174.561 174.900 -0.083 0.000 0.977 1053 G CA 0.270 45.330 45.100 -0.067 0.000 0.652 1053 G HN 0.627 8.917 8.290 0.000 0.000 0.531 1054 E N -0.787 119.379 120.200 -0.058 0.000 2.202 1054 E HA 0.676 5.016 4.350 -0.017 0.000 0.272 1054 E C -0.757 175.759 176.600 -0.140 0.000 0.951 1054 E CA -1.031 55.297 56.400 -0.120 0.000 0.813 1054 E CB 2.185 31.847 29.700 -0.064 0.000 1.151 1054 E HN 0.213 8.573 8.360 0.000 0.000 0.398 1055 L N 3.183 124.245 121.223 -0.269 0.000 2.372 1055 L HA 0.316 4.645 4.340 -0.017 0.000 0.273 1055 L C -1.309 175.372 176.870 -0.314 0.000 0.989 1055 L CA -0.303 54.416 54.840 -0.201 0.000 0.841 1055 L CB 0.725 42.690 42.059 -0.156 0.000 1.225 1055 L HN 0.556 8.786 8.230 0.000 0.000 0.414 1056 H N 3.224 122.258 119.070 -0.060 0.000 2.651 1056 H HA 0.582 5.128 4.556 -0.017 0.000 0.353 1056 H C 0.688 175.978 175.328 -0.064 0.000 1.178 1056 H CA -0.113 55.901 56.048 -0.056 0.000 1.224 1056 H CB 2.050 31.786 29.762 -0.044 0.000 1.702 1056 H HN 0.795 9.075 8.280 0.000 0.000 0.550 1057 G N 0.888 109.729 108.800 0.069 0.000 2.143 1057 G HA2 -0.265 3.685 3.960 -0.017 0.000 0.248 1057 G HA3 -0.265 3.685 3.960 -0.017 0.000 0.248 1057 G C 1.086 175.958 174.900 -0.047 0.000 0.991 1057 G CA 0.521 45.624 45.100 0.006 0.000 0.689 1057 G HN 0.542 8.832 8.290 0.000 0.000 0.522 1058 L N -0.925 120.255 121.223 -0.072 0.000 2.083 1058 L HA 0.157 4.487 4.340 -0.017 0.000 0.209 1058 L C 1.734 178.529 176.870 -0.125 0.000 1.083 1058 L CA 2.069 56.845 54.840 -0.106 0.000 0.752 1058 L CB -0.089 41.902 42.059 -0.113 0.000 0.899 1058 L HN 0.491 8.721 8.230 0.000 0.000 0.433 1059 T N -2.438 112.053 114.554 -0.105 0.000 2.671 1059 T HA 0.429 4.768 4.350 -0.017 0.000 0.300 1059 T C -0.908 173.780 174.700 -0.021 0.000 1.238 1059 T CA -0.174 61.876 62.100 -0.084 0.000 1.020 1059 T CB 1.651 70.507 68.868 -0.019 0.000 1.503 1059 T HN 0.154 8.394 8.240 0.000 0.000 0.497 1060 T N -1.262 113.320 114.554 0.046 0.000 2.916 1060 T HA 0.521 4.860 4.350 -0.017 0.000 0.292 1060 T C 0.938 175.738 174.700 0.168 0.000 1.064 1060 T CA -0.592 61.555 62.100 0.079 0.000 1.011 1060 T CB 1.740 70.641 68.868 0.055 0.000 1.152 1060 T HN 0.687 8.927 8.240 0.000 0.000 0.510 1061 E N 0.211 120.503 120.200 0.154 0.000 2.118 1061 E HA -0.224 4.116 4.350 -0.017 0.000 0.195 1061 E C 1.689 178.398 176.600 0.182 0.000 0.992 1061 E CA 1.431 57.946 56.400 0.191 0.000 0.804 1061 E CB 0.027 29.806 29.700 0.132 0.000 0.741 1061 E HN 0.822 9.182 8.360 0.000 0.000 0.458 1062 E N 0.095 120.377 120.200 0.137 0.000 2.051 1062 E HA -0.193 4.146 4.350 -0.017 0.000 0.192 1062 E C 1.867 178.563 176.600 0.161 0.000 0.991 1062 E CA 1.216 57.687 56.400 0.119 0.000 0.799 1062 E CB 0.122 29.871 29.700 0.081 0.000 0.748 1062 E HN 0.294 8.654 8.360 0.000 0.000 0.449 1063 E N -0.546 119.771 120.200 0.195 0.000 2.216 1063 E HA -0.094 4.245 4.350 -0.017 0.000 0.192 1063 E C 0.182 177.079 176.600 0.495 0.000 0.988 1063 E CA -0.044 56.511 56.400 0.258 0.000 0.834 1063 E CB 0.101 29.887 29.700 0.143 0.000 0.772 1063 E HN 0.090 8.450 8.360 0.000 0.000 0.479 1064 F N 2.746 122.860 119.950 0.273 0.000 2.626 1064 F HA 0.097 4.613 4.527 -0.018 0.000 0.353 1064 F C 0.259 176.153 175.800 0.155 0.000 1.230 1064 F CA -1.361 56.783 58.000 0.240 0.000 1.298 1064 F CB -0.631 38.441 39.000 0.120 0.000 1.670 1064 F HN -0.312 7.988 8.300 0.000 0.000 0.633 1065 V N 0.545 120.571 119.914 0.187 0.000 3.441 1065 V HA 0.346 4.456 4.120 -0.017 0.000 0.300 1065 V C 0.745 176.807 176.094 -0.054 0.000 1.062 1065 V CA -1.037 61.291 62.300 0.046 0.000 1.064 1065 V CB 0.567 32.448 31.823 0.097 0.000 1.197 1065 V HN 0.406 8.596 8.190 0.000 0.000 0.451 1066 E N 0.559 120.730 120.200 -0.049 0.000 2.442 1066 E HA 0.454 4.794 4.350 -0.017 0.000 0.262 1066 E C 0.049 176.621 176.600 -0.046 0.000 1.004 1066 E CA 1.210 57.576 56.400 -0.056 0.000 0.928 1066 E CB 0.628 30.303 29.700 -0.040 0.000 0.937 1066 E HN 1.278 9.638 8.360 0.000 0.000 0.446 1067 G N 2.684 111.450 108.800 -0.058 0.000 2.315 1067 G HA2 0.225 4.175 3.960 -0.017 0.000 0.294 1067 G HA3 0.225 4.175 3.960 -0.017 0.000 0.294 1067 G C -1.243 173.506 174.900 -0.253 0.000 1.300 1067 G CA -0.809 44.155 45.100 -0.227 0.000 0.843 1067 G HN 0.470 8.760 8.290 0.000 0.000 0.527 1068 I N 0.806 121.162 120.570 -0.356 0.000 2.331 1068 I HA 0.453 4.613 4.170 -0.017 0.000 0.292 1068 I C -0.822 175.095 176.117 -0.332 0.000 0.998 1068 I CA -0.585 60.569 61.300 -0.243 0.000 1.267 1068 I CB 1.096 39.012 38.000 -0.140 0.000 1.386 1068 I HN 0.377 8.587 8.210 0.000 0.000 0.476 1069 Y N 4.873 124.986 120.300 -0.313 0.000 2.468 1069 Y HA 0.507 5.046 4.550 -0.018 0.000 0.342 1069 Y C -0.015 175.725 175.900 -0.266 0.000 1.021 1069 Y CA -0.849 57.063 58.100 -0.314 0.000 1.079 1069 Y CB 1.854 39.910 38.460 -0.674 0.000 1.226 1069 Y HN 0.396 8.676 8.280 0.000 0.000 0.460 1070 K N 1.622 121.989 120.400 -0.055 0.000 2.376 1070 K HA 0.700 5.010 4.320 -0.017 0.000 0.257 1070 K C -2.093 174.523 176.600 0.026 0.000 0.939 1070 K CA -0.580 55.581 56.287 -0.210 0.000 0.809 1070 K CB 1.287 33.255 32.500 -0.887 0.000 1.121 1070 K HN 0.516 8.766 8.250 0.000 0.000 0.425 1071 V N 4.424 124.393 119.914 0.091 0.000 2.328 1071 V HA 0.234 4.344 4.120 -0.017 0.000 0.278 1071 V C -0.423 175.684 176.094 0.022 0.000 1.021 1071 V CA -0.593 61.763 62.300 0.094 0.000 0.838 1071 V CB 1.104 33.011 31.823 0.139 0.000 0.999 1071 V HN 0.826 9.016 8.190 0.000 0.000 0.447 1072 E N 5.842 126.057 120.200 0.026 0.000 2.133 1072 E HA 0.502 4.842 4.350 -0.017 0.000 0.274 1072 E C -1.178 175.404 176.600 -0.030 0.000 0.930 1072 E CA -0.589 55.772 56.400 -0.066 0.000 0.770 1072 E CB 1.222 30.859 29.700 -0.105 0.000 1.104 1072 E HN 0.645 9.005 8.360 0.000 0.000 0.403 1073 I N 3.930 124.459 120.570 -0.068 0.000 2.339 1073 I HA 0.151 4.310 4.170 -0.017 0.000 0.290 1073 I C -0.432 175.675 176.117 -0.017 0.000 0.994 1073 I CA -0.817 60.447 61.300 -0.061 0.000 1.191 1073 I CB 1.420 39.345 38.000 -0.126 0.000 1.343 1073 I HN 0.396 8.606 8.210 0.000 0.000 0.458 1074 D N 5.073 125.486 120.400 0.021 0.000 2.619 1074 D HA 0.034 4.663 4.640 -0.017 0.000 0.224 1074 D C 1.600 177.935 176.300 0.058 0.000 1.133 1074 D CA 0.076 54.121 54.000 0.076 0.000 1.017 1074 D CB 0.602 41.463 40.800 0.102 0.000 1.077 1074 D HN 0.630 9.000 8.370 0.000 0.000 0.503 1075 T N -1.856 112.733 114.554 0.058 0.000 2.904 1075 T HA -0.163 4.177 4.350 -0.017 0.000 0.267 1075 T C 1.745 176.574 174.700 0.215 0.000 1.059 1075 T CA 0.602 62.747 62.100 0.074 0.000 1.137 1075 T CB 0.246 69.187 68.868 0.122 0.000 0.879 1075 T HN 0.193 8.433 8.240 0.000 0.000 0.467 1076 K N 1.110 121.634 120.400 0.206 0.000 2.026 1076 K HA -0.091 4.219 4.320 -0.017 0.000 0.208 1076 K C 2.559 179.265 176.600 0.177 0.000 1.048 1076 K CA 1.557 57.971 56.287 0.211 0.000 0.929 1076 K CB -0.362 32.200 32.500 0.104 0.000 0.713 1076 K HN 0.329 8.579 8.250 0.000 0.000 0.439 1077 S N 0.062 115.836 115.700 0.123 0.000 2.368 1077 S HA -0.176 4.283 4.470 -0.017 0.000 0.225 1077 S C 1.568 176.212 174.600 0.073 0.000 1.030 1077 S CA 1.288 59.540 58.200 0.088 0.000 0.999 1077 S CB -0.508 62.738 63.200 0.076 0.000 0.844 1077 S HN 0.424 8.734 8.310 0.000 0.000 0.459 1078 Y N 0.890 121.145 120.300 -0.075 0.000 2.081 1078 Y HA -0.253 4.286 4.550 -0.018 0.000 0.280 1078 Y C 1.922 177.723 175.900 -0.165 0.000 1.163 1078 Y CA 1.561 59.538 58.100 -0.206 0.000 1.135 1078 Y CB -0.642 37.569 38.460 -0.415 0.000 0.970 1078 Y HN 0.304 8.584 8.280 0.000 0.000 0.498 1079 W N 0.563 121.869 121.300 0.009 0.000 2.388 1079 W HA -0.101 4.551 4.660 -0.014 0.000 0.294 1079 W C 2.452 178.919 176.519 -0.086 0.000 1.212 1079 W CA 1.097 58.404 57.345 -0.065 0.000 1.271 1079 W CB -0.146 29.353 29.460 0.065 0.000 1.126 1079 W HN -0.085 8.095 8.180 0.000 0.000 0.535 1080 K N 0.107 120.613 120.400 0.178 0.000 2.097 1080 K HA -0.130 4.179 4.320 -0.017 0.000 0.206 1080 K C 2.172 178.792 176.600 0.033 0.000 1.049 1080 K CA 1.363 57.707 56.287 0.096 0.000 0.933 1080 K CB -0.472 32.072 32.500 0.073 0.000 0.717 1080 K HN 0.096 8.346 8.250 0.000 0.000 0.442 1081 A N 0.626 123.432 122.820 -0.025 0.000 2.121 1081 A HA -0.086 4.224 4.320 -0.017 0.000 0.218 1081 A C 1.621 179.160 177.584 -0.075 0.000 1.154 1081 A CA 1.036 53.037 52.037 -0.060 0.000 0.679 1081 A CB -0.088 18.857 19.000 -0.093 0.000 0.795 1081 A HN 0.093 8.243 8.150 0.000 0.000 0.458 1082 L N -1.348 119.826 121.223 -0.081 0.000 2.592 1082 L HA 0.264 4.594 4.340 -0.017 0.000 0.227 1082 L C 1.636 178.533 176.870 0.044 0.000 1.127 1082 L CA 0.973 55.794 54.840 -0.031 0.000 0.884 1082 L CB -0.741 41.302 42.059 -0.027 0.000 1.065 1082 L HN 0.627 8.857 8.230 0.000 0.000 0.457 1083 G N 0.049 108.877 108.800 0.048 0.000 2.132 1083 G HA2 -0.258 3.691 3.960 -0.017 0.000 0.234 1083 G HA3 -0.258 3.691 3.960 -0.017 0.000 0.234 1083 G C 0.295 175.235 174.900 0.066 0.000 0.989 1083 G CA 0.104 45.234 45.100 0.049 0.000 0.676 1083 G HN 0.291 8.581 8.290 0.000 0.000 0.522 1084 I N 1.426 122.058 120.570 0.105 0.000 2.404 1084 I HA 0.438 4.598 4.170 -0.017 0.000 0.293 1084 I C 0.148 176.312 176.117 0.079 0.000 0.992 1084 I CA -0.738 60.612 61.300 0.083 0.000 1.149 1084 I CB 2.098 40.145 38.000 0.077 0.000 1.315 1084 I HN 0.039 8.249 8.210 0.000 0.000 0.446 1085 S N 7.690 123.411 115.700 0.034 0.000 2.415 1085 S HA 0.375 4.835 4.470 -0.017 0.000 0.313 1085 S C -2.135 172.423 174.600 -0.070 0.000 1.067 1085 S CA -1.035 57.173 58.200 0.013 0.000 1.099 1085 S CB 0.188 63.400 63.200 0.020 0.000 0.991 1085 S HN 0.426 8.736 8.310 0.000 0.000 0.491 1086 P HA 0.342 4.762 4.420 0.000 0.000 0.281 1086 P C 0.512 177.592 177.300 -0.367 0.000 1.281 1086 P CA -0.788 62.131 63.100 -0.302 0.000 0.811 1086 P CB 0.743 32.370 31.700 -0.123 0.000 1.154 1087 F N 0.335 119.824 119.950 -0.769 0.000 2.149 1087 F HA 0.023 4.547 4.527 -0.004 0.000 0.294 1087 F C 0.980 176.505 175.800 -0.458 0.000 1.095 1087 F CA 1.039 58.589 58.000 -0.749 0.000 1.276 1087 F CB -0.696 37.712 39.000 -0.987 0.000 1.023 1087 F HN 0.286 8.586 8.300 0.000 0.000 0.480 1088 H N 0.344 119.356 119.070 -0.096 0.000 2.511 1088 H HA 0.168 4.711 4.556 -0.021 0.000 0.346 1088 H C 1.240 176.473 175.328 -0.157 0.000 1.128 1088 H CA -0.171 55.807 56.048 -0.117 0.000 1.342 1088 H CB 0.723 30.580 29.762 0.158 0.000 1.470 1088 H HN 0.039 8.319 8.280 0.000 0.000 0.546 1089 E N 1.256 121.356 120.200 -0.166 0.000 2.072 1089 E HA -0.055 4.284 4.350 -0.017 0.000 0.190 1089 E C -0.027 176.463 176.600 -0.183 0.000 0.982 1089 E CA 1.186 57.427 56.400 -0.266 0.000 0.803 1089 E CB 0.081 29.476 29.700 -0.509 0.000 0.755 1089 E HN 0.781 9.141 8.360 0.000 0.000 0.453 1090 H N -2.988 116.105 119.070 0.037 0.000 2.902 1090 H HA 0.668 5.214 4.556 -0.017 0.000 0.297 1090 H C -1.351 173.885 175.328 -0.154 0.000 1.406 1090 H CA -0.774 55.252 56.048 -0.037 0.000 1.134 1090 H CB 0.718 30.453 29.762 -0.046 0.000 1.833 1090 H HN -0.005 8.275 8.280 0.000 0.000 0.527 1091 A N -0.420 122.330 122.820 -0.116 0.000 2.303 1091 A HA 0.738 5.047 4.320 -0.017 0.000 0.320 1091 A C -0.456 177.040 177.584 -0.148 0.000 1.192 1091 A CA 0.001 51.750 52.037 -0.481 0.000 0.821 1091 A CB 0.221 18.590 19.000 -1.051 0.000 1.188 1091 A HN 1.053 9.203 8.150 0.000 0.000 0.492 1092 E N 1.124 121.317 120.200 -0.012 0.000 2.210 1092 E HA 0.603 4.943 4.350 -0.017 0.000 0.266 1092 E C -1.386 175.247 176.600 0.056 0.000 0.883 1092 E CA -0.724 55.673 56.400 -0.006 0.000 0.761 1092 E CB 1.757 31.451 29.700 -0.010 0.000 1.156 1092 E HN 0.978 9.338 8.360 0.000 0.000 0.412 1093 V N 2.481 122.432 119.914 0.062 0.000 2.407 1093 V HA 0.549 4.659 4.120 -0.017 0.000 0.291 1093 V C -0.418 175.820 176.094 0.239 0.000 1.018 1093 V CA -0.813 61.577 62.300 0.149 0.000 0.842 1093 V CB 1.361 33.263 31.823 0.131 0.000 0.996 1093 V HN 0.708 8.898 8.190 0.000 0.000 0.426 1094 V N 6.672 126.735 119.914 0.248 0.000 2.448 1094 V HA 0.724 4.834 4.120 -0.017 0.000 0.295 1094 V C -0.573 175.741 176.094 0.367 0.000 1.025 1094 V CA -0.526 61.918 62.300 0.241 0.000 0.859 1094 V CB 1.265 33.186 31.823 0.163 0.000 0.988 1094 V HN 0.814 9.004 8.190 0.000 0.000 0.431 1095 F N 0.984 121.010 119.950 0.126 0.000 2.654 1095 F HA 0.724 5.241 4.527 -0.018 0.000 0.308 1095 F C -0.333 175.531 175.800 0.107 0.000 1.108 1095 F CA -0.974 57.085 58.000 0.098 0.000 0.957 1095 F CB 1.113 40.149 39.000 0.060 0.000 1.309 1095 F HN 0.243 8.543 8.300 0.000 0.000 0.446 1096 T N 2.287 116.936 114.554 0.159 0.000 2.832 1096 T HA 0.674 5.014 4.350 -0.017 0.000 0.296 1096 T C -0.118 174.657 174.700 0.124 0.000 0.968 1096 T CA 0.176 62.314 62.100 0.064 0.000 1.107 1096 T CB 0.866 69.777 68.868 0.072 0.000 0.916 1096 T HN 0.934 9.174 8.240 0.000 0.000 0.517 1097 A N 3.435 126.247 122.820 -0.013 0.000 2.374 1097 A HA 0.681 4.990 4.320 -0.017 0.000 0.317 1097 A C 0.521 178.051 177.584 -0.090 0.000 1.094 1097 A CA -0.891 51.072 52.037 -0.122 0.000 0.765 1097 A CB 0.569 19.205 19.000 -0.607 0.000 1.268 1097 A HN 0.826 8.976 8.150 0.000 0.000 0.438 1098 N N 0.740 119.475 118.700 0.059 0.000 2.741 1098 N HA -0.177 4.553 4.740 -0.017 0.000 0.250 1098 N C 0.224 175.739 175.510 0.010 0.000 1.115 1098 N CA 1.339 54.396 53.050 0.010 0.000 0.724 1098 N CB -0.762 37.629 38.487 -0.160 0.000 1.090 1098 N HN 0.940 9.320 8.380 0.000 0.000 0.558 1099 D N -0.992 119.431 120.400 0.039 0.000 2.355 1099 D HA 0.032 4.661 4.640 -0.017 0.000 0.218 1099 D C 0.232 176.547 176.300 0.026 0.000 1.004 1099 D CA 0.366 54.380 54.000 0.023 0.000 0.880 1099 D CB -0.084 40.731 40.800 0.026 0.000 0.911 1099 D HN 0.142 8.512 8.370 0.000 0.000 0.528 1100 S N -0.151 115.571 115.700 0.037 0.000 2.711 1100 S HA 0.588 5.048 4.470 -0.017 0.000 0.247 1100 S C 0.517 175.131 174.600 0.022 0.000 1.079 1100 S CA -0.264 57.952 58.200 0.027 0.000 1.050 1100 S CB 0.813 64.030 63.200 0.029 0.000 0.885 1100 S HN 0.718 9.028 8.310 0.000 0.000 0.498 1101 G N 2.872 111.685 108.800 0.021 0.000 2.663 1101 G HA2 -0.070 3.880 3.960 -0.017 0.000 0.686 1101 G HA3 -0.070 3.880 3.960 -0.017 0.000 0.686 1101 G C -3.441 171.475 174.900 0.026 0.000 1.288 1101 G CA -1.324 43.787 45.100 0.019 0.000 0.836 1101 G HN 0.109 8.399 8.290 0.000 0.000 0.584 1102 P HA 0.367 4.787 4.420 0.000 0.000 0.267 1102 P C -0.326 176.999 177.300 0.042 0.000 1.205 1102 P CA 0.212 63.342 63.100 0.049 0.000 0.765 1102 P CB 0.766 32.501 31.700 0.058 0.000 0.828 1103 R N 2.627 123.167 120.500 0.068 0.000 2.888 1103 R HA 0.509 4.838 4.340 -0.017 0.000 0.264 1103 R C 0.282 176.540 176.300 -0.071 0.000 1.045 1103 R CA -1.032 55.008 56.100 -0.100 0.000 0.962 1103 R CB 1.777 31.862 30.300 -0.359 0.000 1.210 1103 R HN 0.485 8.755 8.270 0.000 0.000 0.479 1104 R N 1.128 121.507 120.500 -0.202 0.000 2.393 1104 R HA 0.421 4.750 4.340 -0.017 0.000 0.310 1104 R C -0.861 175.282 176.300 -0.262 0.000 0.968 1104 R CA -0.494 55.561 56.100 -0.075 0.000 0.867 1104 R CB 1.134 31.417 30.300 -0.028 0.000 1.124 1104 R HN 0.444 8.714 8.270 0.000 0.000 0.450 1105 Y N 0.398 120.739 120.300 0.068 0.000 2.341 1105 Y HA 0.274 4.813 4.550 -0.018 0.000 0.338 1105 Y C 0.248 176.113 175.900 -0.058 0.000 0.965 1105 Y CA -0.627 57.473 58.100 -0.001 0.000 1.108 1105 Y CB 2.441 40.922 38.460 0.035 0.000 1.180 1105 Y HN 0.396 8.676 8.280 0.000 0.000 0.458 1106 T N 5.345 119.917 114.554 0.031 0.000 2.770 1106 T HA 0.485 4.825 4.350 -0.017 0.000 0.283 1106 T C -0.506 174.163 174.700 -0.053 0.000 0.988 1106 T CA -0.502 61.584 62.100 -0.023 0.000 0.957 1106 T CB 0.332 69.179 68.868 -0.035 0.000 0.930 1106 T HN 0.247 8.487 8.240 0.000 0.000 0.443 1107 I N 3.433 123.956 120.570 -0.077 0.000 2.330 1107 I HA 0.583 4.743 4.170 -0.017 0.000 0.289 1107 I C 0.372 176.445 176.117 -0.075 0.000 1.001 1107 I CA -1.064 60.178 61.300 -0.096 0.000 1.193 1107 I CB 0.594 38.529 38.000 -0.108 0.000 1.345 1107 I HN 0.647 8.857 8.210 0.000 0.000 0.461 1108 A N 5.517 128.304 122.820 -0.056 0.000 2.337 1108 A HA 0.942 5.251 4.320 -0.017 0.000 0.329 1108 A C -0.472 177.098 177.584 -0.023 0.000 1.146 1108 A CA -0.530 51.480 52.037 -0.045 0.000 0.800 1108 A CB 1.524 20.505 19.000 -0.033 0.000 1.220 1108 A HN 0.806 8.956 8.150 0.000 0.000 0.472 1109 A N 1.467 124.269 122.820 -0.029 0.000 2.374 1109 A HA 0.653 4.963 4.320 -0.017 0.000 0.305 1109 A C -1.335 176.255 177.584 0.010 0.000 1.053 1109 A CA -0.413 51.626 52.037 0.003 0.000 0.726 1109 A CB 1.124 20.099 19.000 -0.043 0.000 1.229 1109 A HN 1.513 9.663 8.150 0.000 0.000 0.431 1110 L N 3.411 124.676 121.223 0.071 0.000 2.287 1110 L HA 0.673 5.003 4.340 -0.017 0.000 0.287 1110 L C -1.155 175.815 176.870 0.168 0.000 1.022 1110 L CA -0.247 54.646 54.840 0.088 0.000 0.814 1110 L CB 0.809 42.918 42.059 0.084 0.000 1.217 1110 L HN 0.609 8.839 8.230 0.000 0.000 0.420 1111 L N 4.546 125.883 121.223 0.190 0.000 2.307 1111 L HA 0.681 5.011 4.340 -0.017 0.000 0.284 1111 L C -0.051 177.163 176.870 0.574 0.000 1.023 1111 L CA -0.358 54.706 54.840 0.374 0.000 0.810 1111 L CB 1.669 43.904 42.059 0.292 0.000 1.231 1111 L HN 0.628 8.858 8.230 0.000 0.000 0.423 1112 S N 1.948 117.962 115.700 0.523 0.000 2.632 1112 S HA 0.457 4.917 4.470 -0.017 0.000 0.289 1112 S C -2.048 172.524 174.600 -0.048 0.000 1.115 1112 S CA -1.036 57.335 58.200 0.285 0.000 0.889 1112 S CB 2.335 65.629 63.200 0.158 0.000 1.116 1112 S HN 0.355 8.665 8.310 0.000 0.000 0.486 1113 P HA -0.089 4.331 4.420 0.000 0.000 0.216 1113 P C 0.063 177.237 177.300 -0.210 0.000 1.153 1113 P CA 1.502 64.164 63.100 -0.729 0.000 0.858 1113 P CB 0.039 31.454 31.700 -0.475 0.000 0.789 1114 Y N -2.049 118.210 120.300 -0.068 0.000 2.636 1114 Y HA 0.468 5.007 4.550 -0.018 0.000 0.260 1114 Y C 0.690 176.688 175.900 0.162 0.000 1.177 1114 Y CA -0.130 57.980 58.100 0.016 0.000 1.209 1114 Y CB 0.510 38.887 38.460 -0.138 0.000 1.166 1114 Y HN -0.166 8.114 8.280 0.000 0.000 0.531 1115 S N 0.044 115.961 115.700 0.360 0.000 2.547 1115 S HA 0.656 5.116 4.470 -0.017 0.000 0.270 1115 S C -1.778 172.991 174.600 0.281 0.000 1.150 1115 S CA -0.528 57.832 58.200 0.267 0.000 0.850 1115 S CB 0.800 64.075 63.200 0.125 0.000 1.118 1115 S HN 0.193 8.504 8.310 0.000 0.000 0.461 1116 Y N -0.327 120.006 120.300 0.055 0.000 2.597 1116 Y HA 0.861 5.406 4.550 -0.009 0.000 0.340 1116 Y C -0.814 175.096 175.900 0.017 0.000 1.097 1116 Y CA -0.935 57.188 58.100 0.038 0.000 1.037 1116 Y CB 1.184 39.644 38.460 -0.001 0.000 1.305 1116 Y HN 0.449 8.729 8.280 0.000 0.000 0.463 1117 S N 1.097 116.902 115.700 0.174 0.000 2.513 1117 S HA 0.712 5.172 4.470 -0.017 0.000 0.299 1117 S C -1.039 173.655 174.600 0.155 0.000 1.087 1117 S CA -0.734 57.517 58.200 0.085 0.000 1.012 1117 S CB 1.860 65.092 63.200 0.053 0.000 1.044 1117 S HN 0.834 9.144 8.310 0.000 0.000 0.485 1118 T N 1.220 115.847 114.554 0.122 0.000 2.912 1118 T HA 0.728 5.068 4.350 -0.017 0.000 0.299 1118 T C -0.921 173.806 174.700 0.044 0.000 1.052 1118 T CA -0.271 61.888 62.100 0.098 0.000 0.996 1118 T CB 1.828 70.781 68.868 0.142 0.000 1.070 1118 T HN 0.561 8.801 8.240 0.000 0.000 0.465 1119 T N 1.552 116.115 114.554 0.015 0.000 2.864 1119 T HA 0.813 5.152 4.350 -0.017 0.000 0.299 1119 T C -1.635 173.045 174.700 -0.033 0.000 1.166 1119 T CA -0.282 61.816 62.100 -0.004 0.000 1.007 1119 T CB 1.405 70.272 68.868 -0.001 0.000 1.219 1119 T HN 0.989 9.229 8.240 0.000 0.000 0.506 1120 A N 1.822 124.618 122.820 -0.041 0.000 2.386 1120 A HA 0.787 5.097 4.320 -0.017 0.000 0.311 1120 A C -1.262 176.297 177.584 -0.042 0.000 1.068 1120 A CA -0.532 51.467 52.037 -0.064 0.000 0.743 1120 A CB 1.664 20.601 19.000 -0.106 0.000 1.258 1120 A HN 0.695 8.845 8.150 0.000 0.000 0.429 1121 V N 2.438 122.325 119.914 -0.045 0.000 2.448 1121 V HA 0.514 4.624 4.120 -0.017 0.000 0.295 1121 V C -0.580 175.462 176.094 -0.086 0.000 1.025 1121 V CA -0.443 61.827 62.300 -0.051 0.000 0.859 1121 V CB 1.515 33.313 31.823 -0.042 0.000 0.988 1121 V HN 0.661 8.851 8.190 0.000 0.000 0.431 1122 V N 4.513 124.357 119.914 -0.117 0.000 2.444 1122 V HA 0.663 4.772 4.120 -0.017 0.000 0.294 1122 V C 0.187 176.165 176.094 -0.194 0.000 1.022 1122 V CA -0.357 61.797 62.300 -0.245 0.000 0.850 1122 V CB 2.008 33.682 31.823 -0.248 0.000 0.992 1122 V HN 1.017 9.207 8.190 0.000 0.000 0.426 1123 T N 1.078 115.505 114.554 -0.212 0.000 2.930 1123 T HA 0.545 4.884 4.350 -0.017 0.000 0.290 1123 T C -0.627 173.996 174.700 -0.130 0.000 1.052 1123 T CA -0.839 61.182 62.100 -0.130 0.000 1.017 1123 T CB 2.006 70.824 68.868 -0.083 0.000 1.137 1123 T HN 0.565 8.805 8.240 0.000 0.000 0.511 1124 N N 1.961 120.614 118.700 -0.078 0.000 2.443 1124 N HA 0.518 5.248 4.740 -0.017 0.000 0.269 1124 N C -2.211 173.280 175.510 -0.032 0.000 0.985 1124 N CA -1.392 51.624 53.050 -0.056 0.000 0.921 1124 N CB 1.075 39.536 38.487 -0.042 0.000 1.195 1124 N HN 0.621 9.001 8.380 0.000 0.000 0.492 1125 P HA 0.000 4.420 4.420 0.000 0.000 0.216 1125 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 1125 P CB 0.000 31.703 31.700 0.005 0.000 0.726