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 2kq1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPTFDHGNLS LGELELTVLY DEERYDIVEQ TETVQVDLEG PRGVLTVFRF DATA SEQUENCE ARPSYEVFVD LTEAGEGSHT VDVEHRGFPG DLAVTVEPRM ARVQLEERQT DATA SEQUENCE VSVPVTVEMI NLEHHHHHH 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 P HA 0.225 4.658 4.420 0.022 0.000 0.276 2 P C -1.357 175.925 177.300 -0.030 0.000 1.244 2 P CA -0.298 62.818 63.100 0.028 0.000 0.801 2 P CB 0.616 32.369 31.700 0.089 0.000 1.006 3 T N 0.655 115.185 114.554 -0.041 0.000 2.933 3 T HA 0.238 4.307 4.350 -0.467 0.000 0.305 3 T C -0.978 173.669 174.700 -0.087 0.000 1.092 3 T CA -0.111 61.859 62.100 -0.218 0.000 1.008 3 T CB 2.710 71.462 68.868 -0.193 0.000 1.102 3 T HN -0.028 8.222 8.240 0.016 0.000 0.469 4 F N 1.404 121.335 119.950 -0.032 0.000 2.565 4 F HA 0.309 4.827 4.527 -0.015 0.000 0.313 4 F C -0.476 175.292 175.800 -0.054 0.000 1.091 4 F CA -1.515 56.466 58.000 -0.032 0.000 0.915 4 F CB 1.795 40.776 39.000 -0.031 0.000 1.208 4 F HN -0.166 7.432 8.300 -1.171 0.000 0.453 5 D N 2.666 123.157 120.400 0.151 0.000 2.772 5 D HA -0.026 4.620 4.640 0.011 0.000 0.273 5 D C -0.612 175.830 176.300 0.235 0.000 1.233 5 D CA -0.891 53.177 54.000 0.112 0.000 0.984 5 D CB -0.915 39.944 40.800 0.099 0.000 1.000 5 D HN 0.229 8.703 8.370 0.173 0.000 0.514 6 H N -1.767 117.426 119.070 0.204 0.000 1.452 6 H HA -0.385 4.268 4.556 0.162 0.000 0.090 6 H C -0.964 174.414 175.328 0.083 0.000 2.193 6 H CA 1.065 57.195 56.048 0.135 0.000 1.901 6 H CB -0.393 29.411 29.762 0.070 0.000 2.257 6 H HN -0.274 8.006 8.280 0.071 0.043 0.961 7 G N -2.473 106.441 108.800 0.190 0.000 2.660 7 G HA2 0.394 4.401 3.960 0.078 0.000 0.294 7 G HA3 0.394 4.380 3.960 0.042 0.000 0.294 7 G C -3.083 171.843 174.900 0.043 0.000 1.369 7 G CA -0.231 44.918 45.100 0.081 0.000 0.912 7 G HN 0.117 8.548 8.290 0.234 0.000 0.479 8 N N -0.501 118.207 118.700 0.014 0.000 2.308 8 N HA 0.885 5.796 4.740 -0.035 -0.192 0.283 8 N C -1.784 173.710 175.510 -0.028 0.000 1.105 8 N CA -0.487 52.552 53.050 -0.019 0.000 0.840 8 N CB 3.877 42.350 38.487 -0.022 0.000 1.633 8 N HN 0.060 8.451 8.380 0.018 0.000 0.476 9 L N 1.422 122.611 121.223 -0.056 0.000 2.505 9 L HA 0.354 4.673 4.340 -0.034 0.000 0.266 9 L C -1.427 175.384 176.870 -0.097 0.000 0.954 9 L CA -0.535 54.273 54.840 -0.055 0.000 0.852 9 L CB 4.180 46.220 42.059 -0.032 0.000 1.282 9 L HN 1.019 9.094 8.230 -0.081 0.107 0.403 10 S N 6.353 122.007 115.700 -0.076 0.000 2.499 10 S HA 0.116 4.503 4.470 -0.139 0.000 0.275 10 S C -0.121 174.413 174.600 -0.110 0.000 1.257 10 S CA 0.881 59.021 58.200 -0.099 0.000 1.050 10 S CB 0.246 63.412 63.200 -0.057 0.000 0.937 10 S HN 0.374 8.656 8.310 -0.047 0.000 0.490 11 L N 3.477 124.571 121.223 -0.214 0.000 2.341 11 L HA 0.018 4.265 4.340 -0.154 0.000 0.214 11 L C 0.263 177.119 176.870 -0.024 0.000 1.115 11 L CA 0.731 55.415 54.840 -0.260 0.000 0.820 11 L CB 0.128 41.712 42.059 -0.791 0.000 0.944 11 L HN 0.473 8.541 8.230 -0.269 0.000 0.452 12 G N -4.159 104.622 108.800 -0.031 0.000 2.483 12 G HA2 -0.328 3.643 3.960 0.019 0.000 0.521 12 G HA3 -0.328 3.685 3.960 0.088 0.000 0.521 12 G C -2.558 172.367 174.900 0.040 0.000 1.278 12 G CA -1.010 44.111 45.100 0.036 0.000 0.965 12 G HN -0.900 7.303 8.290 -0.088 0.033 0.504 13 E N 0.460 120.695 120.200 0.058 0.000 2.130 13 E HA 0.345 4.902 4.350 0.048 -0.178 0.284 13 E C -0.426 176.229 176.600 0.092 0.000 1.018 13 E CA -0.259 56.176 56.400 0.059 0.000 0.817 13 E CB 0.714 30.440 29.700 0.044 0.000 1.078 13 E HN 0.190 8.584 8.360 0.058 0.000 0.396 14 L N 5.071 126.360 121.223 0.111 0.000 2.360 14 L HA 0.320 4.748 4.340 0.148 0.000 0.271 14 L C 0.094 177.032 176.870 0.113 0.000 1.057 14 L CA -1.263 53.663 54.840 0.144 0.000 0.803 14 L CB 2.284 44.466 42.059 0.205 0.000 1.207 14 L HN 0.776 8.966 8.230 0.095 0.097 0.445 15 E N 0.675 120.941 120.200 0.110 0.000 2.344 15 E HA -0.090 4.308 4.350 0.080 0.000 0.270 15 E C -0.699 175.968 176.600 0.112 0.000 1.021 15 E CA 0.281 56.737 56.400 0.095 0.000 0.887 15 E CB 0.471 30.220 29.700 0.082 0.000 0.997 15 E HN 0.139 8.568 8.360 0.115 0.000 0.429 16 L N 6.826 128.107 121.223 0.096 0.000 2.325 16 L HA 0.060 4.469 4.340 0.114 0.000 0.284 16 L C -0.503 176.437 176.870 0.117 0.000 1.089 16 L CA -0.876 54.025 54.840 0.101 0.000 0.836 16 L CB -0.554 41.548 42.059 0.073 0.000 1.184 16 L HN -0.282 7.996 8.230 0.080 0.000 0.444 17 T N 9.999 124.646 114.554 0.156 0.000 2.744 17 T HA 0.157 4.595 4.350 0.146 0.000 0.291 17 T C -1.781 173.038 174.700 0.198 0.000 0.957 17 T CA 0.413 62.618 62.100 0.176 0.000 1.002 17 T CB 0.948 69.934 68.868 0.198 0.000 0.919 17 T HN 0.465 8.812 8.240 0.178 0.000 0.468 18 V N 7.599 127.629 119.914 0.192 0.000 2.370 18 V HA 0.235 4.592 4.120 0.184 -0.127 0.283 18 V C -0.710 175.570 176.094 0.309 0.000 1.023 18 V CA -0.760 61.669 62.300 0.214 0.000 0.857 18 V CB 0.856 32.769 31.823 0.149 0.000 0.985 18 V HN 0.457 8.760 8.190 0.188 0.000 0.443 19 L N 9.079 130.458 121.223 0.260 0.000 2.260 19 L HA 0.324 4.749 4.340 0.141 0.000 0.289 19 L C -1.545 175.493 176.870 0.279 0.000 1.057 19 L CA -0.260 54.703 54.840 0.207 0.000 0.811 19 L CB -0.749 41.402 42.059 0.153 0.000 1.184 19 L HN 0.959 9.223 8.230 0.232 0.105 0.429 20 Y N 0.635 120.963 120.300 0.047 0.000 2.840 20 Y HA 0.347 4.929 4.550 0.053 0.000 0.324 20 Y C -2.446 173.479 175.900 0.042 0.000 1.378 20 Y CA -2.030 56.102 58.100 0.052 0.000 1.077 20 Y CB 1.599 40.100 38.460 0.068 0.000 1.361 20 Y HN -0.139 8.112 8.280 -0.048 0.000 0.459 21 D N -2.103 118.330 120.400 0.055 0.000 2.527 21 D HA 0.051 4.544 4.640 -0.245 0.000 0.233 21 D C -0.566 175.770 176.300 0.061 0.000 1.063 21 D CA -1.809 52.150 54.000 -0.069 0.000 0.880 21 D CB 2.664 43.460 40.800 -0.006 0.000 1.457 21 D HN -0.438 8.109 8.370 0.294 0.000 0.475 22 E N 0.035 120.225 120.200 -0.017 0.000 2.502 22 E HA -0.063 4.411 4.350 0.207 0.000 0.194 22 E C 0.402 177.031 176.600 0.049 0.000 1.062 22 E CA 0.897 57.339 56.400 0.070 0.000 0.867 22 E CB -0.029 29.681 29.700 0.017 0.000 0.888 22 E HN 0.477 8.788 8.360 -0.081 0.000 0.510 23 E N -1.916 118.298 120.200 0.024 0.000 2.472 23 E HA -0.057 4.283 4.350 -0.017 0.000 0.196 23 E C 1.166 177.739 176.600 -0.046 0.000 1.033 23 E CA 0.482 56.875 56.400 -0.011 0.000 0.886 23 E CB 0.161 29.851 29.700 -0.016 0.000 0.944 23 E HN -0.393 8.108 8.360 0.024 -0.126 0.492 24 R N -0.514 119.983 120.500 -0.005 0.000 1.986 24 R HA 0.109 4.330 4.340 -0.198 0.000 0.208 24 R C 0.284 176.390 176.300 -0.323 0.000 1.376 24 R CA 0.656 56.701 56.100 -0.093 0.000 1.075 24 R CB 1.546 31.936 30.300 0.150 0.000 0.925 24 R HN -0.570 7.613 8.270 0.077 0.133 0.475 25 Y N -6.737 113.621 120.300 0.097 0.000 2.715 25 Y HA 0.170 4.741 4.550 0.035 0.000 0.331 25 Y C -1.813 174.100 175.900 0.021 0.000 1.197 25 Y CA -0.525 57.599 58.100 0.040 0.000 1.079 25 Y CB 4.395 42.854 38.460 -0.002 0.000 1.298 25 Y HN -0.757 7.706 8.280 0.304 0.000 0.477 26 D N -1.783 118.707 120.400 0.150 0.000 2.423 26 D HA 0.318 4.942 4.640 -0.027 0.000 0.235 26 D C -1.401 174.842 176.300 -0.095 0.000 1.011 26 D CA -2.870 51.136 54.000 0.010 0.000 0.963 26 D CB 3.790 44.624 40.800 0.057 0.000 1.349 26 D HN 0.059 8.563 8.370 0.223 0.000 0.508 27 I N 1.620 122.089 120.570 -0.168 0.000 2.322 27 I HA -0.089 3.972 4.170 -0.182 0.000 0.292 27 I C -0.568 175.512 176.117 -0.061 0.000 1.060 27 I CA 0.916 62.121 61.300 -0.158 0.000 1.309 27 I CB -0.546 37.350 38.000 -0.174 0.000 1.415 27 I HN 0.350 8.477 8.210 -0.139 0.000 0.492 28 V N 6.743 126.629 119.914 -0.047 0.000 2.492 28 V HA -0.036 4.076 4.120 -0.013 0.000 0.241 28 V C 0.074 176.155 176.094 -0.023 0.000 1.041 28 V CA 1.342 63.629 62.300 -0.023 0.000 1.057 28 V CB 0.930 32.744 31.823 -0.015 0.000 0.711 28 V HN 0.338 8.491 8.190 -0.061 0.000 0.468 29 E N -2.269 117.912 120.200 -0.032 0.000 2.343 29 E HA 0.397 4.737 4.350 -0.017 0.000 0.270 29 E C -2.031 174.553 176.600 -0.026 0.000 0.895 29 E CA -1.806 54.579 56.400 -0.024 0.000 0.767 29 E CB 3.328 33.014 29.700 -0.024 0.000 1.248 29 E HN -0.658 7.677 8.360 -0.042 0.000 0.440 30 Q N -1.459 118.332 119.800 -0.014 0.000 2.919 30 Q HA 0.613 5.277 4.340 -0.009 -0.329 0.323 30 Q C -2.117 173.885 176.000 0.004 0.000 0.829 30 Q CA -1.102 54.697 55.803 -0.007 0.000 0.803 30 Q CB 2.220 30.955 28.738 -0.006 0.000 1.423 30 Q HN -0.009 8.255 8.270 -0.009 0.000 0.478 31 T N -2.116 112.445 114.554 0.012 0.000 2.882 31 T HA 0.201 4.559 4.350 0.014 0.000 0.287 31 T C 0.107 174.823 174.700 0.026 0.000 0.992 31 T CA -0.914 61.197 62.100 0.018 0.000 1.076 31 T CB 0.969 69.849 68.868 0.021 0.000 0.961 31 T HN -0.021 8.227 8.240 0.014 0.000 0.490 32 E N 1.933 122.149 120.200 0.026 0.000 2.014 32 E HA -0.121 4.249 4.350 0.033 0.000 0.190 32 E C 0.186 176.811 176.600 0.040 0.000 0.980 32 E CA 2.283 58.702 56.400 0.031 0.000 0.807 32 E CB 0.372 30.087 29.700 0.025 0.000 0.770 32 E HN 0.428 8.801 8.360 0.021 0.000 0.451 33 T N -6.009 108.568 114.554 0.039 0.000 2.916 33 T HA 0.686 5.213 4.350 0.057 -0.142 0.305 33 T C -0.988 173.739 174.700 0.044 0.000 1.119 33 T CA -2.032 60.096 62.100 0.047 0.000 1.008 33 T CB 2.927 71.821 68.868 0.043 0.000 1.129 33 T HN -0.628 7.631 8.240 0.032 0.000 0.480 34 V N -3.607 116.340 119.914 0.055 0.000 2.823 34 V HA 0.469 4.612 4.120 0.037 0.000 0.312 34 V C -2.496 173.626 176.094 0.046 0.000 1.072 34 V CA -2.754 59.575 62.300 0.050 0.000 0.937 34 V CB 3.458 35.318 31.823 0.061 0.000 1.013 34 V HN 0.202 8.433 8.190 0.068 0.000 0.430 35 Q N 3.475 123.289 119.800 0.025 0.000 2.256 35 Q HA 0.609 5.137 4.340 0.008 -0.183 0.257 35 Q C -1.830 174.152 176.000 -0.030 0.000 0.936 35 Q CA -1.638 54.165 55.803 0.000 0.000 0.903 35 Q CB 2.913 31.646 28.738 -0.008 0.000 1.263 35 Q HN 0.255 8.538 8.270 0.022 0.000 0.440 36 V N 6.341 126.203 119.914 -0.086 0.000 2.444 36 V HA 0.813 5.049 4.120 -0.129 -0.193 0.294 36 V C -2.767 173.181 176.094 -0.244 0.000 1.022 36 V CA -2.758 59.435 62.300 -0.178 0.000 0.850 36 V CB 3.139 34.795 31.823 -0.277 0.000 0.992 36 V HN 0.296 8.436 8.190 -0.083 0.000 0.426 37 D N 9.320 129.595 120.400 -0.209 0.000 2.362 37 D HA 0.430 4.946 4.640 -0.206 0.000 0.247 37 D C -1.704 174.464 176.300 -0.221 0.000 1.050 37 D CA -0.391 53.494 54.000 -0.193 0.000 0.839 37 D CB 3.825 44.554 40.800 -0.118 0.000 1.283 37 D HN 0.920 9.066 8.370 -0.173 0.121 0.477 38 L N 1.783 122.870 121.223 -0.225 0.000 2.325 38 L HA 0.763 5.196 4.340 -0.189 -0.206 0.281 38 L C -1.157 175.635 176.870 -0.130 0.000 1.004 38 L CA -1.293 53.424 54.840 -0.206 0.000 0.823 38 L CB 2.136 44.023 42.059 -0.287 0.000 1.236 38 L HN 0.546 8.648 8.230 -0.213 0.000 0.415 39 E N 1.718 121.856 120.200 -0.104 0.000 2.263 39 E HA 0.974 5.449 4.350 -0.054 -0.157 0.264 39 E C -0.443 176.121 176.600 -0.059 0.000 0.923 39 E CA -2.225 54.132 56.400 -0.073 0.000 0.802 39 E CB 3.971 33.621 29.700 -0.082 0.000 1.228 39 E HN 0.062 8.356 8.360 -0.110 0.000 0.417 40 G N -1.126 107.666 108.800 -0.015 0.000 2.398 40 G HA2 0.016 3.989 3.960 0.022 0.000 0.251 40 G HA3 0.016 3.980 3.960 0.006 0.000 0.251 40 G C -3.825 171.141 174.900 0.109 0.000 1.277 40 G CA 0.600 45.718 45.100 0.031 0.000 0.927 40 G HN 0.579 8.875 8.290 0.010 0.000 0.477 41 P HA 0.362 4.841 4.420 0.097 0.000 0.271 41 P C 0.578 177.885 177.300 0.011 0.000 1.216 41 P CA -0.516 62.624 63.100 0.067 0.000 0.771 41 P CB 0.757 32.486 31.700 0.048 0.000 0.864 42 R N 4.653 125.123 120.500 -0.049 0.000 2.103 42 R HA -0.393 3.911 4.340 -0.061 0.000 0.242 42 R C 2.467 178.728 176.300 -0.066 0.000 1.142 42 R CA 3.760 59.800 56.100 -0.100 0.000 0.960 42 R CB -0.798 29.344 30.300 -0.262 0.000 0.858 42 R HN 0.562 8.792 8.270 -0.066 0.000 0.439 43 G N -2.116 106.648 108.800 -0.060 0.000 2.440 43 G HA2 -0.201 3.747 3.960 -0.019 0.000 0.218 43 G HA3 -0.201 3.752 3.960 -0.012 0.000 0.218 43 G C 1.492 176.415 174.900 0.038 0.000 1.154 43 G CA 1.911 47.002 45.100 -0.014 0.000 0.767 43 G HN 0.377 8.607 8.290 -0.081 0.012 0.552 44 V N 3.180 123.118 119.914 0.041 0.000 2.427 44 V HA -0.376 3.801 4.120 0.094 0.000 0.248 44 V C 1.729 177.887 176.094 0.107 0.000 1.051 44 V CA 2.814 65.159 62.300 0.074 0.000 1.048 44 V CB -0.561 31.291 31.823 0.049 0.000 0.666 44 V HN -0.834 7.369 8.190 0.023 0.000 0.456 45 L N -1.032 120.231 121.223 0.066 0.000 2.083 45 L HA -0.406 4.004 4.340 0.117 0.000 0.209 45 L C 2.547 179.472 176.870 0.091 0.000 1.083 45 L CA 3.307 58.195 54.840 0.080 0.000 0.752 45 L CB -0.812 41.261 42.059 0.023 0.000 0.899 45 L HN -0.605 7.645 8.230 0.034 0.000 0.433 46 T N 0.715 115.302 114.554 0.055 0.000 2.777 46 T HA -0.344 3.957 4.350 -0.083 0.000 0.266 46 T C 2.089 176.870 174.700 0.134 0.000 1.040 46 T CA 4.148 66.259 62.100 0.018 0.000 1.141 46 T CB -0.339 68.550 68.868 0.036 0.000 0.868 46 T HN -0.563 7.590 8.240 0.045 0.115 0.444 47 V N 0.959 121.030 119.914 0.261 0.000 2.295 47 V HA -0.384 4.107 4.120 0.618 0.000 0.246 47 V C 2.272 178.596 176.094 0.382 0.000 1.049 47 V CA 3.794 66.327 62.300 0.389 0.000 1.024 47 V CB -0.675 31.289 31.823 0.236 0.000 0.648 47 V HN -0.493 7.734 8.190 0.190 0.077 0.447 48 F N 1.106 121.144 119.950 0.146 0.000 2.216 48 F HA -0.307 4.311 4.527 0.152 0.000 0.300 48 F C 1.689 177.547 175.800 0.098 0.000 1.085 48 F CA 3.149 61.224 58.000 0.125 0.000 1.326 48 F CB 0.076 39.130 39.000 0.089 0.000 1.027 48 F HN 0.200 8.725 8.300 0.374 0.000 0.497 49 R N -2.435 118.069 120.500 0.006 0.000 2.285 49 R HA -0.263 3.974 4.340 -0.171 0.000 0.213 49 R C 1.145 177.280 176.300 -0.275 0.000 1.068 49 R CA 1.114 57.106 56.100 -0.180 0.000 1.004 49 R CB -1.313 28.861 30.300 -0.210 0.000 0.873 49 R HN -0.524 7.691 8.270 0.115 0.125 0.467 50 F N -3.300 116.589 119.950 -0.101 0.000 2.456 50 F HA -0.200 4.285 4.527 -0.070 0.000 0.298 50 F C -0.323 175.402 175.800 -0.126 0.000 1.104 50 F CA 1.889 59.837 58.000 -0.086 0.000 1.435 50 F CB 0.471 39.443 39.000 -0.047 0.000 1.078 50 F HN -0.766 7.429 8.300 0.106 0.170 0.546 51 A N -1.220 121.564 122.820 -0.060 0.000 2.292 51 A HA 0.236 4.529 4.320 -0.045 0.000 0.319 51 A C -0.888 176.550 177.584 -0.242 0.000 1.206 51 A CA -0.946 51.007 52.037 -0.140 0.000 0.835 51 A CB 1.085 19.990 19.000 -0.158 0.000 1.164 51 A HN -0.577 7.334 8.150 -0.142 0.154 0.505 52 R N 2.538 122.958 120.500 -0.134 0.000 2.738 52 R HA 0.075 4.341 4.340 -0.123 0.000 0.268 52 R C -1.565 174.653 176.300 -0.136 0.000 1.062 52 R CA -1.884 54.144 56.100 -0.120 0.000 1.158 52 R CB -0.374 29.882 30.300 -0.074 0.000 1.046 52 R HN 0.244 8.465 8.270 -0.082 0.000 0.493 53 P HA -0.023 4.272 4.420 -0.208 0.000 0.260 53 P C -1.514 175.605 177.300 -0.303 0.000 1.185 53 P CA 0.626 63.539 63.100 -0.311 0.000 0.763 53 P CB 0.338 31.781 31.700 -0.429 0.000 0.776 54 S N 0.928 116.499 115.700 -0.215 0.000 3.082 54 S HA 0.154 4.559 4.470 -0.108 0.000 0.253 54 S C -1.267 173.387 174.600 0.090 0.000 0.961 54 S CA 0.088 58.255 58.200 -0.055 0.000 1.129 54 S CB 0.799 64.028 63.200 0.048 0.000 1.083 54 S HN 0.105 8.376 8.310 -0.065 0.000 0.605 55 Y N -0.218 120.249 120.300 0.279 0.000 2.323 55 Y HA 0.418 5.324 4.550 0.396 -0.119 0.331 55 Y C -0.666 175.417 175.900 0.304 0.000 1.092 55 Y CA -2.506 55.827 58.100 0.389 0.000 1.150 55 Y CB 0.758 39.555 38.460 0.562 0.000 1.200 55 Y HN -0.644 7.152 8.280 -0.805 0.000 0.472 56 E N 2.016 122.509 120.200 0.488 0.000 2.356 56 E HA 0.369 4.924 4.350 0.341 0.000 0.275 56 E C -2.131 174.741 176.600 0.453 0.000 0.904 56 E CA -1.236 55.397 56.400 0.389 0.000 0.757 56 E CB 4.710 34.574 29.700 0.275 0.000 1.232 56 E HN 0.184 8.862 8.360 0.530 0.000 0.442 57 V N -1.398 118.736 119.914 0.367 0.000 2.448 57 V HA 0.779 5.138 4.120 0.170 -0.137 0.295 57 V C -1.854 174.400 176.094 0.267 0.000 1.025 57 V CA -2.059 60.389 62.300 0.248 0.000 0.859 57 V CB 1.052 32.988 31.823 0.188 0.000 0.988 57 V HN 0.236 8.615 8.190 0.314 0.000 0.431 58 F N 2.661 122.635 119.950 0.041 0.000 2.645 58 F HA 1.105 5.879 4.527 0.042 -0.222 0.310 58 F C -2.357 173.444 175.800 0.002 0.000 1.102 58 F CA -2.496 55.522 58.000 0.031 0.000 0.952 58 F CB 3.536 42.560 39.000 0.040 0.000 1.326 58 F HN -0.222 7.836 8.300 -0.402 0.000 0.456 59 V N -0.552 119.445 119.914 0.138 0.000 2.760 59 V HA 0.340 4.415 4.120 -0.074 0.000 0.309 59 V C -1.882 174.306 176.094 0.158 0.000 1.077 59 V CA -1.584 60.742 62.300 0.044 0.000 0.910 59 V CB 4.080 35.894 31.823 -0.016 0.000 1.008 59 V HN 0.407 8.740 8.190 0.238 0.000 0.424 60 D N 5.868 126.351 120.400 0.139 0.000 2.339 60 D HA 0.054 4.915 4.640 0.165 -0.121 0.241 60 D C -0.047 176.300 176.300 0.077 0.000 1.183 60 D CA 0.203 54.283 54.000 0.134 0.000 0.859 60 D CB -0.366 40.511 40.800 0.127 0.000 1.067 60 D HN 0.417 8.841 8.370 0.091 0.000 0.484 61 L N 5.655 126.932 121.223 0.090 0.000 3.141 61 L HA 0.342 4.684 4.340 0.003 0.000 0.267 61 L C 0.762 177.666 176.870 0.056 0.000 1.281 61 L CA -0.512 54.352 54.840 0.040 0.000 1.037 61 L CB -0.428 41.643 42.059 0.020 0.000 1.407 61 L HN 0.713 9.025 8.230 0.136 0.000 0.566 62 T N -2.183 112.423 114.554 0.085 0.000 3.113 62 T HA -0.220 4.225 4.350 0.159 0.000 0.263 62 T C 0.626 175.367 174.700 0.069 0.000 1.143 62 T CA 1.904 64.068 62.100 0.106 0.000 1.090 62 T CB -0.773 68.151 68.868 0.094 0.000 0.922 62 T HN 0.133 8.351 8.240 0.083 0.072 0.521 63 E N 0.225 120.434 120.200 0.015 0.000 2.340 63 E HA 0.001 4.359 4.350 0.013 0.000 0.194 63 E C -0.532 176.015 176.600 -0.088 0.000 0.996 63 E CA 0.060 56.449 56.400 -0.019 0.000 0.869 63 E CB -0.053 29.626 29.700 -0.036 0.000 0.835 63 E HN 0.028 8.321 8.360 0.006 0.071 0.493 64 A N 0.765 123.493 122.820 -0.153 0.000 2.388 64 A HA 0.006 4.035 4.320 -0.485 0.000 0.257 64 A C -0.864 176.490 177.584 -0.383 0.000 1.095 64 A CA 0.260 52.084 52.037 -0.355 0.000 0.791 64 A CB 0.659 19.435 19.000 -0.373 0.000 1.029 64 A HN -0.568 7.359 8.150 -0.094 0.167 0.489 65 G N 0.034 108.554 108.800 -0.467 0.000 3.175 65 G HA2 0.366 3.374 3.960 -1.587 0.000 0.153 65 G HA3 0.366 4.129 3.960 -0.328 0.000 0.153 65 G C -1.651 172.856 174.900 -0.656 0.000 1.216 65 G CA -0.963 43.689 45.100 -0.748 0.000 0.943 65 G HN 0.065 8.074 8.290 -0.469 0.000 0.611 66 E N 1.317 121.304 120.200 -0.354 0.000 2.398 66 E HA 0.448 5.055 4.350 -0.202 -0.378 0.263 66 E C 0.946 177.532 176.600 -0.024 0.000 1.046 66 E CA -0.309 56.016 56.400 -0.126 0.000 0.908 66 E CB 0.582 30.308 29.700 0.043 0.000 0.963 66 E HN -0.125 8.127 8.360 -0.179 0.000 0.431 67 G N 0.578 109.336 108.800 -0.070 0.000 2.661 67 G HA2 -0.304 3.583 3.960 -0.122 0.000 0.685 67 G HA3 -0.304 3.527 3.960 -0.215 0.000 0.685 67 G C -2.410 172.351 174.900 -0.232 0.000 1.298 67 G CA -0.813 44.192 45.100 -0.158 0.000 0.855 67 G HN -0.397 7.856 8.290 -0.061 0.000 0.560 68 S N 0.392 115.911 115.700 -0.303 0.000 2.525 68 S HA 0.195 4.737 4.470 -0.133 -0.151 0.278 68 S C -0.486 173.849 174.600 -0.441 0.000 1.234 68 S CA -0.586 57.467 58.200 -0.246 0.000 1.058 68 S CB 1.319 64.433 63.200 -0.144 0.000 0.983 68 S HN 0.112 8.257 8.310 -0.276 0.000 0.495 69 H N 6.773 125.805 119.070 -0.064 0.000 2.679 69 H HA 0.303 4.830 4.556 -0.049 0.000 0.360 69 H C -1.474 173.827 175.328 -0.045 0.000 1.105 69 H CA -0.886 55.128 56.048 -0.056 0.000 1.196 69 H CB 3.970 33.692 29.762 -0.068 0.000 1.636 69 H HN 0.730 8.897 8.280 0.008 0.117 0.531 70 T N 5.135 119.732 114.554 0.071 0.000 2.824 70 T HA 0.942 5.586 4.350 0.024 -0.279 0.280 70 T C -1.311 173.406 174.700 0.028 0.000 0.995 70 T CA -1.875 60.244 62.100 0.032 0.000 1.009 70 T CB 0.594 69.466 68.868 0.008 0.000 0.955 70 T HN 0.247 8.530 8.240 0.071 0.000 0.452 71 V N 3.144 123.063 119.914 0.008 0.000 3.078 71 V HA 0.549 4.664 4.120 -0.009 0.000 0.311 71 V C -2.532 173.546 176.094 -0.027 0.000 1.138 71 V CA -2.800 59.494 62.300 -0.011 0.000 1.007 71 V CB 3.779 35.590 31.823 -0.019 0.000 1.045 71 V HN 0.418 8.612 8.190 0.006 0.000 0.432 72 D N 0.703 121.077 120.400 -0.043 0.000 2.264 72 D HA 0.435 5.252 4.640 -0.042 -0.202 0.250 72 D C 0.169 176.397 176.300 -0.120 0.000 1.113 72 D CA -0.946 53.017 54.000 -0.062 0.000 0.871 72 D CB 0.857 41.625 40.800 -0.053 0.000 1.167 72 D HN -0.082 8.263 8.370 -0.042 0.000 0.447 73 V N 2.373 122.203 119.914 -0.139 0.000 2.508 73 V HA -0.225 3.778 4.120 -0.194 0.000 0.281 73 V C -0.392 175.397 176.094 -0.508 0.000 1.041 73 V CA 0.822 62.986 62.300 -0.227 0.000 1.016 73 V CB 0.392 32.140 31.823 -0.126 0.000 0.984 73 V HN 0.397 8.535 8.190 -0.086 0.000 0.478 74 E N 6.791 126.659 120.200 -0.554 0.000 2.319 74 E HA 0.131 4.043 4.350 -0.729 0.000 0.268 74 E C -1.219 174.914 176.600 -0.778 0.000 1.050 74 E CA -1.831 54.138 56.400 -0.719 0.000 0.878 74 E CB 2.447 31.755 29.700 -0.652 0.000 1.066 74 E HN -0.260 7.831 8.360 -0.448 0.000 0.406 75 H N 0.244 119.165 119.070 -0.247 0.000 2.569 75 H HA 0.477 5.014 4.556 -0.032 0.000 0.357 75 H C -0.295 174.910 175.328 -0.205 0.000 1.153 75 H CA -0.729 55.228 56.048 -0.153 0.000 1.193 75 H CB 3.053 32.745 29.762 -0.118 0.000 1.602 75 H HN 0.039 8.062 8.280 -0.429 0.000 0.523 76 R N 0.749 121.268 120.500 0.033 0.000 2.692 76 R HA 0.117 4.423 4.340 -0.056 0.000 0.269 76 R C -1.011 175.370 176.300 0.134 0.000 1.030 76 R CA -0.877 55.271 56.100 0.079 0.000 0.882 76 R CB 2.454 33.001 30.300 0.412 0.000 1.250 76 R HN 0.045 8.427 8.270 0.186 0.000 0.465 77 G N 3.068 111.940 108.800 0.119 0.000 3.400 77 G HA2 -0.338 3.752 3.960 0.217 0.000 0.209 77 G HA3 -0.338 3.975 3.960 0.400 -0.113 0.209 77 G C -1.298 173.798 174.900 0.326 0.000 1.411 77 G CA 0.152 45.411 45.100 0.266 0.000 0.917 77 G HN 0.236 8.563 8.290 0.061 0.000 0.570 78 F N 2.131 122.242 119.950 0.269 0.000 2.384 78 F HA 0.411 5.155 4.527 0.362 0.000 0.338 78 F C -2.449 173.353 175.800 0.004 0.000 1.103 78 F CA -3.937 54.142 58.000 0.132 0.000 1.157 78 F CB -0.325 38.552 39.000 -0.205 0.000 1.167 78 F HN -0.686 7.780 8.300 0.368 0.055 0.529 79 P HA -0.032 4.345 4.420 -0.071 0.000 0.269 79 P C -0.136 177.123 177.300 -0.067 0.000 1.263 79 P CA -0.461 62.619 63.100 -0.034 0.000 0.813 79 P CB -0.383 31.348 31.700 0.053 0.000 0.868 80 G N 4.336 113.033 108.800 -0.173 0.000 3.392 80 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.247 80 G HA3 -0.084 3.762 3.960 -0.190 0.000 0.247 80 G C -0.789 174.079 174.900 -0.054 0.000 1.161 80 G CA -0.436 44.595 45.100 -0.115 0.000 1.739 80 G HN 0.349 8.500 8.290 -0.231 0.000 0.619 81 D N 1.050 121.431 120.400 -0.031 0.000 2.213 81 D HA -0.039 4.589 4.640 -0.020 0.000 0.205 81 D C 0.799 177.088 176.300 -0.019 0.000 0.961 81 D CA 1.088 55.077 54.000 -0.018 0.000 0.853 81 D CB 0.870 41.668 40.800 -0.003 0.000 0.967 81 D HN -0.203 8.040 8.370 -0.026 0.112 0.496 82 L N -0.565 120.642 121.223 -0.027 0.000 2.543 82 L HA 0.079 4.404 4.340 -0.025 0.000 0.231 82 L C -0.272 176.570 176.870 -0.047 0.000 1.194 82 L CA -0.600 54.218 54.840 -0.037 0.000 0.823 82 L CB 0.834 42.857 42.059 -0.060 0.000 1.374 82 L HN -0.851 7.363 8.230 -0.027 0.000 0.507 83 A N 0.092 122.875 122.820 -0.062 0.000 2.350 83 A HA 0.051 4.335 4.320 -0.061 0.000 0.293 83 A C -1.442 176.089 177.584 -0.088 0.000 1.231 83 A CA -0.241 51.753 52.037 -0.071 0.000 0.883 83 A CB -0.114 18.837 19.000 -0.081 0.000 1.133 83 A HN 0.476 8.588 8.150 -0.063 0.000 0.533 84 V N 7.073 126.934 119.914 -0.088 0.000 2.368 84 V HA 0.155 4.300 4.120 -0.138 -0.108 0.266 84 V C -0.121 175.900 176.094 -0.122 0.000 1.045 84 V CA -0.020 62.208 62.300 -0.120 0.000 0.899 84 V CB -0.221 31.518 31.823 -0.140 0.000 1.006 84 V HN 0.387 8.532 8.190 -0.076 0.000 0.470 85 T N 10.637 125.115 114.554 -0.125 0.000 2.795 85 T HA 0.351 4.659 4.350 -0.070 0.000 0.282 85 T C -1.579 173.069 174.700 -0.086 0.000 0.980 85 T CA -0.640 61.405 62.100 -0.091 0.000 1.012 85 T CB 1.156 69.975 68.868 -0.083 0.000 0.936 85 T HN 1.017 9.064 8.240 -0.152 0.102 0.457 86 V N 5.605 125.494 119.914 -0.042 0.000 2.789 86 V HA 0.718 5.025 4.120 -0.028 -0.203 0.311 86 V C -0.997 175.099 176.094 0.003 0.000 1.073 86 V CA -2.002 60.293 62.300 -0.008 0.000 0.921 86 V CB 3.403 35.263 31.823 0.061 0.000 1.009 86 V HN 0.400 8.572 8.190 -0.030 0.000 0.426 87 E N 4.647 124.850 120.200 0.006 0.000 2.214 87 E HA 0.381 4.734 4.350 0.005 0.000 0.274 87 E C -1.893 174.720 176.600 0.022 0.000 0.977 87 E CA -3.610 52.795 56.400 0.008 0.000 0.827 87 E CB -0.214 29.488 29.700 0.002 0.000 1.130 87 E HN 0.334 8.589 8.360 0.004 0.107 0.394 88 P HA -0.225 4.205 4.420 0.015 0.000 0.262 88 P C -0.798 176.521 177.300 0.031 0.000 1.110 88 P CA 1.297 64.409 63.100 0.019 0.000 0.752 88 P CB 0.099 31.808 31.700 0.015 0.000 0.695 89 R N -0.398 120.121 120.500 0.032 0.000 2.335 89 R HA -0.055 4.321 4.340 0.060 0.000 0.210 89 R C -1.041 175.267 176.300 0.014 0.000 0.892 89 R CA 0.566 56.692 56.100 0.043 0.000 1.048 89 R CB 0.987 31.326 30.300 0.065 0.000 1.067 89 R HN 0.143 8.428 8.270 0.024 0.000 0.524 90 M N 0.117 119.722 119.600 0.009 0.000 2.149 90 M HA 0.627 5.294 4.480 -0.007 -0.191 0.342 90 M C -0.591 175.710 176.300 0.001 0.000 1.068 90 M CA -1.964 53.337 55.300 0.000 0.000 0.991 90 M CB 0.550 33.151 32.600 0.000 0.000 1.596 90 M HN -0.568 7.691 8.290 0.012 0.039 0.439 91 A N 4.079 126.899 122.820 -0.001 0.000 2.356 91 A HA 0.538 4.861 4.320 0.005 0.000 0.323 91 A C -2.469 175.116 177.584 0.003 0.000 1.119 91 A CA -1.800 50.239 52.037 0.003 0.000 0.790 91 A CB 3.149 22.152 19.000 0.005 0.000 1.273 91 A HN 0.959 9.106 8.150 -0.006 0.000 0.452 92 R N 0.909 121.409 120.500 0.000 0.000 2.295 92 R HA 0.487 4.981 4.340 0.000 -0.154 0.324 92 R C -1.647 174.651 176.300 -0.005 0.000 0.968 92 R CA -1.155 54.942 56.100 -0.004 0.000 0.837 92 R CB 1.258 31.550 30.300 -0.014 0.000 1.133 92 R HN 0.285 8.556 8.270 0.001 0.000 0.450 93 V N 4.613 124.528 119.914 0.002 0.000 2.525 93 V HA 0.440 4.747 4.120 -0.019 -0.198 0.299 93 V C -1.833 174.257 176.094 -0.008 0.000 1.034 93 V CA -1.776 60.519 62.300 -0.008 0.000 0.863 93 V CB 2.789 34.606 31.823 -0.008 0.000 0.999 93 V HN 1.052 9.142 8.190 0.017 0.111 0.423 94 Q N 8.323 128.103 119.800 -0.035 0.000 2.347 94 Q HA 0.622 5.152 4.340 -0.033 -0.210 0.262 94 Q C -1.773 174.188 176.000 -0.065 0.000 0.980 94 Q CA -1.765 54.011 55.803 -0.044 0.000 0.867 94 Q CB 2.496 31.205 28.738 -0.049 0.000 1.242 94 Q HN 0.650 8.774 8.270 -0.039 0.123 0.453 95 L N 7.713 128.880 121.223 -0.093 0.000 2.313 95 L HA 0.841 5.322 4.340 -0.097 -0.199 0.283 95 L C -1.437 175.352 176.870 -0.135 0.000 1.013 95 L CA -1.114 53.633 54.840 -0.154 0.000 0.816 95 L CB 1.851 43.730 42.059 -0.299 0.000 1.236 95 L HN -0.102 8.090 8.230 -0.063 0.000 0.419 96 E N 2.163 122.414 120.200 0.084 0.000 2.366 96 E HA 0.193 4.702 4.350 0.265 0.000 0.278 96 E C -1.857 174.924 176.600 0.302 0.000 0.923 96 E CA -1.431 55.095 56.400 0.210 0.000 0.761 96 E CB 4.008 33.757 29.700 0.082 0.000 1.231 96 E HN -0.030 8.387 8.360 0.095 0.000 0.443 97 E N 3.696 124.066 120.200 0.284 0.000 2.765 97 E HA -0.298 4.063 4.350 0.019 0.000 0.256 97 E C 0.234 176.877 176.600 0.071 0.000 0.935 97 E CA 1.689 58.149 56.400 0.099 0.000 0.954 97 E CB 0.084 29.807 29.700 0.039 0.000 0.908 97 E HN 0.414 8.960 8.360 0.310 0.000 0.500 98 R N 5.705 126.232 120.500 0.045 0.000 2.697 98 R HA -0.255 4.122 4.340 0.062 0.000 0.265 98 R C -1.424 174.898 176.300 0.037 0.000 1.009 98 R CA 0.987 57.117 56.100 0.049 0.000 1.099 98 R CB 0.139 30.467 30.300 0.047 0.000 0.965 98 R HN 0.324 8.602 8.270 0.013 0.000 0.428 99 Q N 4.037 123.858 119.800 0.036 0.000 2.164 99 Q HA 0.237 4.591 4.340 0.024 0.000 0.165 99 Q C -0.595 175.422 176.000 0.027 0.000 0.570 99 Q CA 0.065 55.885 55.803 0.028 0.000 0.759 99 Q CB 2.150 30.903 28.738 0.025 0.000 1.059 99 Q HN 0.233 8.760 8.270 0.041 -0.232 0.464 100 T N -1.153 113.417 114.554 0.028 0.000 4.058 100 T HA 0.089 4.459 4.350 0.033 0.000 0.297 100 T C -1.410 173.307 174.700 0.029 0.000 0.675 100 T CA 0.006 62.123 62.100 0.028 0.000 0.974 100 T CB 0.823 69.704 68.868 0.022 0.000 1.115 100 T HN 0.033 8.289 8.240 0.027 0.000 0.480 101 V N 4.736 124.673 119.914 0.038 0.000 2.686 101 V HA 0.136 4.272 4.120 0.026 0.000 0.295 101 V C -0.675 175.441 176.094 0.038 0.000 1.057 101 V CA 0.297 62.619 62.300 0.037 0.000 1.012 101 V CB 0.999 32.850 31.823 0.047 0.000 1.006 101 V HN -0.034 8.184 8.190 0.046 0.000 0.477 102 S N 8.269 123.988 115.700 0.032 0.000 2.532 102 S HA 0.244 4.734 4.470 0.033 0.000 0.301 102 S C -1.533 173.088 174.600 0.034 0.000 1.083 102 S CA -0.924 57.295 58.200 0.031 0.000 1.025 102 S CB 1.633 64.847 63.200 0.023 0.000 1.056 102 S HN 0.107 8.433 8.310 0.027 0.000 0.494 103 V N 0.348 120.283 119.914 0.035 0.000 2.334 103 V HA 0.218 4.364 4.120 0.044 0.000 0.267 103 V C -1.594 174.519 176.094 0.031 0.000 1.040 103 V CA -2.578 59.745 62.300 0.038 0.000 0.866 103 V CB -0.059 31.789 31.823 0.041 0.000 1.019 103 V HN 0.104 8.313 8.190 0.033 0.000 0.468 104 P HA 0.234 4.668 4.420 0.024 0.000 0.205 104 P C -1.746 175.571 177.300 0.030 0.000 1.858 104 P CA -1.109 62.007 63.100 0.027 0.000 0.998 104 P CB -1.603 30.112 31.700 0.024 0.000 1.875 105 V N 3.890 123.822 119.914 0.030 0.000 2.408 105 V HA 0.173 4.315 4.120 0.036 0.000 0.267 105 V C -0.699 175.412 176.094 0.028 0.000 1.047 105 V CA -0.790 61.529 62.300 0.032 0.000 0.937 105 V CB 1.085 32.928 31.823 0.032 0.000 0.999 105 V HN -0.365 7.789 8.190 0.028 0.053 0.472 106 T N 7.598 122.170 114.554 0.030 0.000 2.832 106 T HA 0.214 4.578 4.350 0.023 0.000 0.313 106 T C -0.119 174.598 174.700 0.028 0.000 1.035 106 T CA -0.751 61.365 62.100 0.027 0.000 0.950 106 T CB 0.152 69.036 68.868 0.027 0.000 0.984 106 T HN 0.223 8.483 8.240 0.033 0.000 0.486 107 V N 6.127 126.056 119.914 0.024 0.000 2.229 107 V HA -0.185 3.949 4.120 0.024 0.000 0.243 107 V C -0.279 175.828 176.094 0.023 0.000 1.042 107 V CA 0.709 63.022 62.300 0.021 0.000 1.000 107 V CB 0.487 32.319 31.823 0.015 0.000 0.637 107 V HN 0.291 8.494 8.190 0.021 0.000 0.446 108 E N -2.082 118.130 120.200 0.020 0.000 8.064 108 E HA -0.246 4.115 4.350 0.019 0.000 0.466 108 E C -1.570 175.042 176.600 0.019 0.000 0.773 108 E CA -0.045 56.367 56.400 0.021 0.000 1.348 108 E CB 0.681 30.397 29.700 0.027 0.000 0.986 108 E HN -0.102 8.269 8.360 0.018 0.000 0.265 109 M N 2.452 122.063 119.600 0.018 0.000 2.386 109 M HA 0.354 4.843 4.480 0.015 0.000 0.293 109 M C -0.826 175.486 176.300 0.019 0.000 1.120 109 M CA -0.584 54.726 55.300 0.016 0.000 0.909 109 M CB 1.215 33.822 32.600 0.012 0.000 1.661 109 M HN 0.015 8.316 8.290 0.018 0.000 0.452 110 I N 0.736 121.318 120.570 0.021 0.000 2.918 110 I HA 0.330 4.513 4.170 0.022 0.000 0.316 110 I C -1.498 174.630 176.117 0.018 0.000 1.001 110 I CA -0.931 60.382 61.300 0.022 0.000 1.142 110 I CB 1.296 39.314 38.000 0.031 0.000 1.356 110 I HN 0.228 8.450 8.210 0.019 0.000 0.524 111 N N 1.927 120.637 118.700 0.018 0.000 2.295 111 N HA 0.158 4.908 4.740 0.016 0.000 0.293 111 N C -1.208 174.314 175.510 0.021 0.000 1.040 111 N CA -0.326 52.735 53.050 0.017 0.000 0.840 111 N CB 1.941 40.437 38.487 0.015 0.000 1.468 111 N HN 0.012 8.404 8.380 0.019 0.000 0.478 112 L N 5.458 126.695 121.223 0.023 0.000 2.356 112 L HA 0.128 4.486 4.340 0.030 0.000 0.282 112 L C -0.543 176.362 176.870 0.057 0.000 1.132 112 L CA -0.265 54.594 54.840 0.031 0.000 0.923 112 L CB -0.002 42.066 42.059 0.015 0.000 1.278 112 L HN 0.349 8.591 8.230 0.020 0.000 0.436 113 E N 5.586 125.826 120.200 0.066 0.000 2.231 113 E HA 0.184 4.593 4.350 0.097 0.000 0.277 113 E C -1.006 175.700 176.600 0.176 0.000 0.999 113 E CA -0.140 56.314 56.400 0.089 0.000 0.827 113 E CB 0.857 30.576 29.700 0.030 0.000 1.101 113 E HN 0.123 8.514 8.360 0.052 0.000 0.393 114 H N 1.691 120.805 119.070 0.073 0.000 1.910 114 H HA -0.041 4.547 4.556 0.053 0.000 0.125 114 H C -1.146 174.264 175.328 0.136 0.000 0.921 114 H CA 0.617 56.711 56.048 0.078 0.000 0.489 114 H CB 1.153 30.948 29.762 0.054 0.000 0.398 114 H HN 0.219 8.618 8.280 0.198 0.000 0.281 115 H N 3.577 122.732 119.070 0.142 0.000 3.226 115 H HA -0.118 4.522 4.556 0.140 0.000 0.260 115 H C -0.298 175.109 175.328 0.132 0.000 0.967 115 H CA 0.470 56.595 56.048 0.128 0.000 1.435 115 H CB -0.365 29.472 29.762 0.124 0.000 1.533 115 H HN -0.080 8.409 8.280 0.348 0.000 0.525 116 H N 9.474 128.365 119.070 -0.299 0.000 2.923 116 H HA 0.052 4.515 4.556 -0.155 0.000 0.251 116 H C -1.123 174.068 175.328 -0.228 0.000 1.741 116 H CA -0.257 55.656 56.048 -0.225 0.000 1.387 116 H CB -1.218 28.447 29.762 -0.162 0.000 1.740 116 H HN 0.479 8.717 8.280 -0.069 0.000 0.544 117 H N 7.085 125.843 119.070 -0.521 0.000 5.426 117 H HA 0.057 4.399 4.556 -0.357 0.000 0.795 117 H C -1.502 173.796 175.328 -0.050 0.000 1.913 117 H CA 0.919 56.748 56.048 -0.365 0.000 1.476 117 H CB 0.245 29.779 29.762 -0.380 0.000 3.986 117 H HN -0.422 7.666 8.280 -0.243 0.046 0.699 118 H N 2.211 121.196 119.070 -0.141 0.000 2.497 118 H HA -0.031 4.581 4.556 0.094 0.000 0.282 118 H C -0.655 174.673 175.328 0.001 0.000 1.003 118 H CA 1.249 57.297 56.048 0.000 0.000 1.307 118 H CB 0.599 30.366 29.762 0.009 0.000 1.437 118 H HN 0.320 8.564 8.280 -0.060 0.000 0.544 119 H N 0.000 118.912 119.070 -0.263 0.000 2.539 119 H HA 0.000 4.413 4.556 -0.239 0.000 0.296 119 H CA 0.000 55.876 56.048 -0.287 0.000 1.023 119 H CB 0.000 29.636 29.762 -0.209 0.000 1.292 119 H HN 0.000 8.145 8.280 -0.183 0.025 0.496