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 2kha_1_A DATA FIRST_RESID 6 DATA SEQUENCE QYVVPSAKLE AIYPRGLRVS IPDDGFSLFA FHGKLNEEMD GLEAGHWARD DATA SEQUENCE ITKPKEGRWT FRDRNAKLKL GDKIYFWTYV IKDGLGYRQD NGEWTVTEFV DATA SEQUENCE NEDGTPADTS LEP 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 6 Q HA 0.000 4.455 4.340 0.191 0.000 0.214 6 Q C 0.000 176.021 176.000 0.036 0.000 1.003 6 Q CA 0.000 55.875 55.803 0.120 0.000 1.022 6 Q CB 0.000 28.818 28.738 0.134 0.000 1.108 7 Y N 2.545 122.730 120.300 -0.192 0.000 2.344 7 Y HA 0.081 4.525 4.550 -0.177 0.000 0.330 7 Y C -1.865 173.583 175.900 -0.752 0.000 1.330 7 Y CA -0.273 57.633 58.100 -0.324 0.000 1.479 7 Y CB 0.814 39.192 38.460 -0.137 0.000 1.428 7 Y HN 0.390 8.762 8.280 0.152 0.000 0.544 8 V N 1.239 120.326 119.914 -1.379 0.000 2.919 8 V HA 0.088 3.686 4.120 -0.869 0.000 0.316 8 V C -1.546 174.081 176.094 -0.778 0.000 1.077 8 V CA -1.586 60.121 62.300 -0.988 0.000 0.977 8 V CB 2.392 33.840 31.823 -0.624 0.000 1.039 8 V HN -0.099 6.584 8.190 -2.510 0.000 0.441 9 V N 2.736 122.475 119.914 -0.292 0.000 2.655 9 V HA -0.024 4.085 4.120 -0.019 0.000 0.300 9 V C -1.071 175.014 176.094 -0.015 0.000 1.044 9 V CA -2.178 60.094 62.300 -0.048 0.000 1.095 9 V CB 0.108 31.981 31.823 0.083 0.000 0.952 9 V HN 0.136 8.198 8.190 -0.213 0.000 0.485 10 P HA 0.072 4.586 4.420 0.158 0.000 0.288 10 P C -1.856 175.526 177.300 0.137 0.000 1.291 10 P CA -0.816 62.388 63.100 0.174 0.000 0.766 10 P CB 0.778 32.639 31.700 0.269 0.000 1.242 11 S N -1.434 114.349 115.700 0.139 0.000 2.456 11 S HA 0.026 4.759 4.470 0.148 -0.175 0.316 11 S C -1.249 173.464 174.600 0.189 0.000 1.089 11 S CA -1.095 57.193 58.200 0.147 0.000 1.101 11 S CB 0.452 63.718 63.200 0.111 0.000 0.995 11 S HN -0.079 8.314 8.310 0.138 0.000 0.468 12 A N 8.267 131.266 122.820 0.298 0.000 2.376 12 A HA 0.373 5.086 4.320 0.280 -0.225 0.298 12 A C -0.774 176.960 177.584 0.249 0.000 1.271 12 A CA -1.036 51.227 52.037 0.375 0.000 0.926 12 A CB 0.209 19.654 19.000 0.741 0.000 1.141 12 A HN 0.950 9.710 8.150 0.312 -0.423 0.539 13 K N 6.941 127.394 120.400 0.087 0.000 2.267 13 K HA 0.176 4.520 4.320 0.039 0.000 0.282 13 K C -1.405 175.053 176.600 -0.236 0.000 1.078 13 K CA -0.509 55.769 56.287 -0.017 0.000 0.903 13 K CB 0.683 33.185 32.500 0.003 0.000 1.111 13 K HN 0.838 9.018 8.250 0.076 0.116 0.475 14 L N 3.607 124.509 121.223 -0.534 0.000 2.358 14 L HA 0.782 4.836 4.340 -0.815 -0.202 0.268 14 L C -0.511 175.681 176.870 -1.129 0.000 1.032 14 L CA -1.476 52.700 54.840 -1.107 0.000 0.805 14 L CB 2.393 43.368 42.059 -1.807 0.000 1.253 14 L HN 0.279 8.249 8.230 -0.434 0.000 0.452 15 E N -4.207 115.354 120.200 -1.066 0.000 2.363 15 E HA 0.276 4.774 4.350 0.247 0.000 0.281 15 E C -2.122 174.348 176.600 -0.216 0.000 0.953 15 E CA -1.634 54.581 56.400 -0.309 0.000 0.778 15 E CB 3.423 33.053 29.700 -0.117 0.000 1.220 15 E HN -0.065 7.608 8.360 -1.145 0.000 0.431 16 A N 3.872 126.838 122.820 0.243 0.000 2.310 16 A HA 0.294 4.631 4.320 0.028 0.000 0.300 16 A C -1.018 176.613 177.584 0.079 0.000 1.269 16 A CA -1.031 50.998 52.037 -0.014 0.000 0.909 16 A CB 0.452 18.969 19.000 -0.805 0.000 1.144 16 A HN 0.642 9.075 8.150 0.472 0.000 0.540 17 I N 4.702 125.350 120.570 0.129 0.000 2.581 17 I HA 0.054 4.355 4.170 0.219 0.000 0.288 17 I C -0.293 176.088 176.117 0.440 0.000 1.047 17 I CA -1.464 59.969 61.300 0.222 0.000 1.374 17 I CB 0.059 38.107 38.000 0.080 0.000 1.423 17 I HN 0.032 8.177 8.210 0.042 0.089 0.549 18 Y N 7.992 128.431 120.300 0.232 0.000 2.387 18 Y HA 0.133 4.818 4.550 0.225 0.000 0.336 18 Y C -1.303 174.646 175.900 0.081 0.000 1.067 18 Y CA -1.780 56.423 58.100 0.172 0.000 1.114 18 Y CB 2.258 40.777 38.460 0.098 0.000 1.208 18 Y HN -0.156 8.354 8.280 0.383 0.000 0.458 19 P HA 0.132 3.414 4.420 -1.896 0.000 0.261 19 P C -1.619 175.496 177.300 -0.308 0.000 1.268 19 P CA 0.044 62.663 63.100 -0.800 0.000 0.833 19 P CB 0.965 32.231 31.700 -0.724 0.000 1.231 20 R N -3.648 116.811 120.500 -0.069 0.000 3.130 20 R HA 0.166 4.559 4.340 0.089 0.000 0.261 20 R C -1.927 174.402 176.300 0.048 0.000 1.683 20 R CA -0.406 55.706 56.100 0.021 0.000 1.095 20 R CB 0.433 30.718 30.300 -0.023 0.000 1.421 20 R HN -0.700 7.476 8.270 -0.043 0.068 0.454 21 G N 0.953 109.810 108.800 0.095 0.000 2.466 21 G HA2 0.286 4.452 3.960 0.022 0.000 0.291 21 G HA3 0.286 4.255 3.960 0.014 0.000 0.291 21 G C -3.380 171.527 174.900 0.013 0.000 1.460 21 G CA 0.652 45.775 45.100 0.038 0.000 0.791 21 G HN -0.254 8.134 8.290 0.163 0.000 0.505 22 L N -0.098 121.058 121.223 -0.111 0.000 2.562 22 L HA 0.655 5.016 4.340 -0.268 -0.182 0.266 22 L C -2.560 174.040 176.870 -0.449 0.000 0.949 22 L CA -0.333 54.332 54.840 -0.291 0.000 0.879 22 L CB 4.172 46.032 42.059 -0.331 0.000 1.278 22 L HN 0.511 8.547 8.230 -0.136 0.112 0.404 23 R N 6.136 126.372 120.500 -0.439 0.000 2.494 23 R HA 0.411 4.627 4.340 -0.423 -0.131 0.305 23 R C -2.162 173.863 176.300 -0.459 0.000 0.959 23 R CA -1.699 54.163 56.100 -0.397 0.000 0.864 23 R CB 2.771 32.925 30.300 -0.243 0.000 1.159 23 R HN 0.051 8.072 8.270 -0.415 0.000 0.446 24 V N 5.357 125.043 119.914 -0.381 0.000 2.960 24 V HA 0.907 5.034 4.120 -0.387 -0.238 0.315 24 V C -0.731 175.294 176.094 -0.115 0.000 1.087 24 V CA -2.645 59.466 62.300 -0.316 0.000 0.982 24 V CB 4.172 35.747 31.823 -0.414 0.000 1.039 24 V HN -0.150 7.738 8.190 -0.332 0.103 0.437 25 S N 1.295 116.960 115.700 -0.059 0.000 2.533 25 S HA 0.925 5.652 4.470 0.002 -0.255 0.271 25 S C -1.522 173.081 174.600 0.006 0.000 1.143 25 S CA -0.790 57.401 58.200 -0.015 0.000 0.891 25 S CB 3.130 66.313 63.200 -0.028 0.000 1.105 25 S HN 0.111 8.360 8.310 -0.071 0.018 0.468 26 I N -3.982 116.560 120.570 -0.046 0.000 2.571 26 I HA 0.902 5.353 4.170 0.043 -0.254 0.289 26 I C -2.407 173.747 176.117 0.061 0.000 1.115 26 I CA -3.599 57.675 61.300 -0.042 0.000 1.045 26 I CB 3.476 41.274 38.000 -0.336 0.000 1.238 26 I HN 0.090 8.275 8.210 -0.042 0.000 0.424 27 P HA -0.027 4.442 4.420 0.081 0.000 0.257 27 P C -1.006 176.422 177.300 0.213 0.000 1.227 27 P CA -0.222 62.958 63.100 0.132 0.000 0.981 27 P CB -1.436 30.346 31.700 0.137 0.000 1.044 28 D N 3.719 124.225 120.400 0.177 0.000 2.362 28 D HA -0.214 4.692 4.640 0.443 0.000 0.238 28 D C -0.351 175.746 176.300 -0.338 0.000 1.212 28 D CA 0.576 54.640 54.000 0.108 0.000 0.902 28 D CB 1.248 42.078 40.800 0.050 0.000 1.180 28 D HN -0.578 7.868 8.370 0.127 0.000 0.445 29 D N 0.624 120.299 120.400 -1.208 0.000 3.078 29 D HA 0.071 4.367 4.640 -0.573 0.000 0.363 29 D C -1.301 174.424 176.300 -0.960 0.000 1.391 29 D CA -0.622 52.770 54.000 -1.013 0.000 0.754 29 D CB 0.130 40.435 40.800 -0.826 0.000 1.238 29 D HN -0.068 6.981 8.370 -2.201 0.000 0.500 30 G N -0.991 107.420 108.800 -0.648 0.000 2.272 30 G HA2 -0.415 3.422 3.960 -0.205 0.000 0.280 30 G HA3 -0.415 3.413 3.960 -0.220 0.000 0.280 30 G C -0.134 174.708 174.900 -0.096 0.000 1.067 30 G CA 0.826 45.749 45.100 -0.295 0.000 0.902 30 G HN -0.587 7.616 8.290 -0.567 -0.253 0.500 31 F N -1.088 119.019 119.950 0.262 0.000 2.234 31 F HA -0.025 4.650 4.527 0.194 -0.031 0.292 31 F C -0.859 175.158 175.800 0.361 0.000 1.187 31 F CA -0.942 57.242 58.000 0.305 0.000 1.128 31 F CB 0.518 39.720 39.000 0.336 0.000 1.507 31 F HN -0.415 7.995 8.300 -0.311 -0.297 0.512 32 S N -2.632 113.399 115.700 0.552 0.000 2.691 32 S HA 0.185 4.917 4.470 0.437 0.000 0.258 32 S C -1.664 173.197 174.600 0.435 0.000 1.078 32 S CA 0.438 58.890 58.200 0.419 0.000 1.000 32 S CB 3.419 66.750 63.200 0.218 0.000 0.942 32 S HN 0.783 9.260 8.310 0.469 0.115 0.521 33 L N 0.995 122.316 121.223 0.163 0.000 2.464 33 L HA 0.543 5.149 4.340 0.084 -0.215 0.266 33 L C -2.820 173.784 176.870 -0.444 0.000 0.965 33 L CA 0.012 54.807 54.840 -0.075 0.000 0.833 33 L CB 4.185 46.195 42.059 -0.081 0.000 1.296 33 L HN -0.747 7.611 8.230 0.108 -0.064 0.405 34 F N 7.638 127.101 119.950 -0.810 0.000 2.443 34 F HA 0.748 5.003 4.527 -0.770 -0.190 0.369 34 F C -2.079 173.493 175.800 -0.380 0.000 1.090 34 F CA -2.960 54.538 58.000 -0.838 0.000 1.129 34 F CB 2.250 40.402 39.000 -1.413 0.000 1.367 34 F HN 0.942 8.907 8.300 -0.363 0.117 0.465 35 A N 8.442 130.883 122.820 -0.632 0.000 2.328 35 A HA 0.158 4.391 4.320 -0.458 -0.188 0.284 35 A C -2.660 174.413 177.584 -0.851 0.000 1.160 35 A CA -1.031 50.668 52.037 -0.562 0.000 0.818 35 A CB 1.328 20.166 19.000 -0.270 0.000 1.087 35 A HN 1.323 9.077 8.150 -0.485 0.105 0.504 36 F N 5.898 125.280 119.950 -0.947 0.000 2.477 36 F HA 0.323 4.309 4.527 -0.901 0.000 0.335 36 F C -2.079 173.336 175.800 -0.642 0.000 1.130 36 F CA -1.046 56.397 58.000 -0.928 0.000 0.948 36 F CB 3.194 41.518 39.000 -1.127 0.000 1.154 36 F HN 0.302 8.279 8.300 -0.538 0.000 0.439 37 H N 8.351 126.640 119.070 -1.302 0.000 2.727 37 H HA 0.717 5.203 4.556 -0.440 -0.194 0.330 37 H C -1.545 173.409 175.328 -0.623 0.000 0.986 37 H CA -1.972 53.515 56.048 -0.935 0.000 1.251 37 H CB 3.796 32.650 29.762 -1.515 0.000 1.493 37 H HN 0.284 7.652 8.280 -1.519 0.000 0.515 38 G N 2.966 111.771 108.800 0.008 0.000 2.753 38 G HA2 0.411 4.692 3.960 0.321 0.000 0.295 38 G HA3 0.411 4.701 3.960 0.551 0.000 0.295 38 G C -3.236 171.958 174.900 0.491 0.000 1.437 38 G CA 0.058 45.379 45.100 0.370 0.000 1.094 38 G HN -0.048 8.310 8.290 0.113 0.000 0.540 39 K N 3.377 124.036 120.400 0.431 0.000 2.156 39 K HA 0.421 4.951 4.320 0.250 -0.060 0.254 39 K C -2.308 174.567 176.600 0.458 0.000 0.950 39 K CA -1.758 54.728 56.287 0.332 0.000 0.849 39 K CB 3.804 36.425 32.500 0.203 0.000 1.100 39 K HN 0.655 9.182 8.250 0.462 0.000 0.434 40 L N 2.828 124.268 121.223 0.363 0.000 2.264 40 L HA 0.137 4.761 4.340 0.473 0.000 0.289 40 L C -0.240 176.812 176.870 0.304 0.000 1.044 40 L CA -0.509 54.544 54.840 0.354 0.000 0.807 40 L CB 0.602 42.771 42.059 0.183 0.000 1.192 40 L HN 0.387 8.835 8.230 0.364 0.000 0.425 41 N N 5.191 124.106 118.700 0.359 0.000 2.708 41 N HA -0.311 4.654 4.740 0.375 0.000 0.255 41 N C -1.743 173.897 175.510 0.217 0.000 1.046 41 N CA 1.737 54.966 53.050 0.298 0.000 0.715 41 N CB -1.169 37.432 38.487 0.191 0.000 0.895 41 N HN 0.410 9.081 8.380 0.422 -0.037 0.545 42 E N -2.554 117.779 120.200 0.222 0.000 3.311 42 E HA 0.031 4.322 4.350 -0.098 0.000 0.384 42 E C -2.218 174.258 176.600 -0.206 0.000 0.981 42 E CA -0.587 55.802 56.400 -0.018 0.000 0.754 42 E CB 1.445 31.166 29.700 0.035 0.000 1.369 42 E HN -0.080 8.578 8.360 0.497 0.000 0.448 43 E N 3.100 122.916 120.200 -0.639 0.000 2.901 43 E HA -0.123 3.558 4.350 -1.116 0.000 0.284 43 E C -0.836 175.659 176.600 -0.175 0.000 1.473 43 E CA 0.831 56.809 56.400 -0.703 0.000 1.292 43 E CB 0.785 30.122 29.700 -0.605 0.000 1.013 43 E HN 0.060 8.066 8.360 -0.591 0.000 0.654 44 M N -6.254 113.298 119.600 -0.080 0.000 2.490 44 M HA 0.215 4.682 4.480 -0.021 0.000 0.286 44 M C -1.705 174.578 176.300 -0.027 0.000 1.185 44 M CA -0.284 55.014 55.300 -0.002 0.000 0.912 44 M CB 2.722 35.389 32.600 0.111 0.000 1.744 44 M HN -0.399 7.829 8.290 -0.102 0.000 0.494 45 D N 0.377 120.748 120.400 -0.050 0.000 2.945 45 D HA 0.282 4.879 4.640 -0.072 0.000 0.366 45 D C -0.626 175.607 176.300 -0.111 0.000 1.352 45 D CA 0.100 54.056 54.000 -0.074 0.000 0.810 45 D CB 1.262 42.023 40.800 -0.065 0.000 1.170 45 D HN 0.036 8.604 8.370 -0.044 -0.224 0.461 46 G N -0.701 108.004 108.800 -0.158 0.000 2.600 46 G HA2 -0.026 3.767 3.960 -0.278 0.000 0.103 46 G HA3 -0.026 3.822 3.960 -0.186 0.000 0.103 46 G C -2.014 172.644 174.900 -0.403 0.000 1.090 46 G CA 0.502 45.454 45.100 -0.246 0.000 1.090 46 G HN -0.213 7.993 8.290 -0.140 0.000 0.500 47 L N 1.537 122.569 121.223 -0.317 0.000 2.581 47 L HA 0.239 4.215 4.340 -0.607 0.000 0.241 47 L C -1.248 175.711 176.870 0.149 0.000 1.265 47 L CA -0.436 54.229 54.840 -0.291 0.000 0.954 47 L CB 0.011 41.816 42.059 -0.422 0.000 1.269 47 L HN 0.113 8.213 8.230 -0.216 0.000 0.475 48 E N 1.311 121.662 120.200 0.252 0.000 2.266 48 E HA 0.076 4.502 4.350 0.126 0.000 0.277 48 E C 0.768 177.458 176.600 0.150 0.000 1.018 48 E CA -0.821 55.689 56.400 0.183 0.000 0.840 48 E CB 1.423 31.175 29.700 0.087 0.000 1.082 48 E HN -0.269 8.233 8.360 0.238 0.000 0.395 49 A N 3.585 126.401 122.820 -0.007 0.000 2.032 49 A HA -0.257 3.761 4.320 -0.503 0.000 0.221 49 A C 0.309 177.603 177.584 -0.484 0.000 1.165 49 A CA 2.131 53.986 52.037 -0.303 0.000 0.645 49 A CB -0.225 18.710 19.000 -0.107 0.000 0.807 49 A HN 0.541 8.715 8.150 0.040 0.000 0.453 50 G N -1.871 106.793 108.800 -0.227 0.000 2.692 50 G HA2 -0.388 3.530 3.960 -0.070 0.000 0.339 50 G HA3 -0.388 3.532 3.960 -0.068 0.000 0.339 50 G C -0.496 174.264 174.900 -0.233 0.000 1.226 50 G CA 1.658 46.674 45.100 -0.140 0.000 0.979 50 G HN -0.012 8.163 8.290 -0.121 0.042 0.549 51 H N 0.797 119.774 119.070 -0.156 0.000 3.973 51 H HA 0.261 4.678 4.556 -0.232 0.000 0.118 51 H C 0.617 175.846 175.328 -0.165 0.000 1.196 51 H CA 0.464 56.356 56.048 -0.260 0.000 0.975 51 H CB 2.178 31.614 29.762 -0.543 0.000 1.139 51 H HN -0.129 8.051 8.280 0.009 0.105 0.219 52 W N 0.990 122.458 121.300 0.279 0.000 2.771 52 W HA -0.144 4.730 4.660 0.357 0.000 0.407 52 W C -1.387 175.208 176.519 0.127 0.000 1.221 52 W CA 0.863 58.391 57.345 0.305 0.000 1.539 52 W CB -1.733 28.021 29.460 0.490 0.000 1.647 52 W HN -0.024 8.314 8.180 0.263 0.000 0.469 53 A N 3.951 126.920 122.820 0.248 0.000 2.786 53 A HA 0.814 5.531 4.320 0.280 -0.228 0.346 53 A C -1.525 176.141 177.584 0.137 0.000 1.265 53 A CA -1.304 50.854 52.037 0.203 0.000 0.858 53 A CB 1.282 20.387 19.000 0.174 0.000 1.118 53 A HN -0.111 8.193 8.150 0.256 0.000 0.482 54 R N 2.507 123.006 120.500 -0.001 0.000 2.575 54 R HA 0.272 4.667 4.340 0.092 0.000 0.293 54 R C -2.171 174.073 176.300 -0.094 0.000 0.983 54 R CA -0.886 55.230 56.100 0.026 0.000 0.887 54 R CB 3.502 33.946 30.300 0.241 0.000 1.184 54 R HN -0.467 7.716 8.270 -0.144 0.000 0.445 55 D N 6.935 127.326 120.400 -0.015 0.000 2.392 55 D HA 0.205 4.884 4.640 -0.150 -0.129 0.228 55 D C -0.685 175.660 176.300 0.075 0.000 1.074 55 D CA -0.647 53.330 54.000 -0.039 0.000 0.838 55 D CB 0.501 41.289 40.800 -0.020 0.000 1.067 55 D HN 0.160 8.555 8.370 0.042 0.000 0.511 56 I N 3.079 123.726 120.570 0.127 0.000 2.577 56 I HA 0.270 4.625 4.170 0.307 0.000 0.300 56 I C 0.696 177.094 176.117 0.469 0.000 0.990 56 I CA -0.556 60.960 61.300 0.360 0.000 1.283 56 I CB 1.560 39.942 38.000 0.636 0.000 1.411 56 I HN 0.179 8.296 8.210 0.012 0.100 0.515 57 T N -1.387 113.490 114.554 0.539 0.000 2.955 57 T HA 0.240 5.109 4.350 0.539 -0.196 0.251 57 T C -0.299 174.672 174.700 0.452 0.000 1.002 57 T CA -0.379 62.021 62.100 0.501 0.000 0.970 57 T CB 1.697 70.714 68.868 0.248 0.000 1.091 57 T HN 0.112 8.606 8.240 0.423 0.000 0.495 58 K N 1.837 122.356 120.400 0.199 0.000 2.413 58 K HA 0.407 4.539 4.320 -0.315 0.000 0.257 58 K C -1.714 174.503 176.600 -0.639 0.000 0.946 58 K CA -3.727 52.419 56.287 -0.236 0.000 0.823 58 K CB 1.736 34.179 32.500 -0.095 0.000 1.109 58 K HN -0.474 7.959 8.250 0.304 0.000 0.427 59 P HA -0.040 3.405 4.420 -1.625 0.000 0.293 59 P C -1.134 175.850 177.300 -0.528 0.000 1.285 59 P CA -0.072 62.221 63.100 -1.345 0.000 0.775 59 P CB 0.643 31.529 31.700 -1.357 0.000 1.351 60 K N -2.091 118.082 120.400 -0.379 0.000 2.362 60 K HA 0.180 4.398 4.320 -0.171 0.000 0.203 60 K C -0.404 176.088 176.600 -0.180 0.000 1.198 60 K CA 0.183 56.351 56.287 -0.199 0.000 0.908 60 K CB 2.559 34.992 32.500 -0.113 0.000 1.236 60 K HN -0.150 7.834 8.250 -0.442 0.000 0.487 61 E N 0.046 120.130 120.200 -0.194 0.000 2.529 61 E HA -0.010 4.242 4.350 -0.164 0.000 0.334 61 E C -0.722 175.792 176.600 -0.144 0.000 1.071 61 E CA 0.496 56.804 56.400 -0.153 0.000 0.656 61 E CB 0.122 29.759 29.700 -0.105 0.000 1.364 61 E HN -0.567 7.717 8.360 -0.226 -0.060 0.398 62 G N 1.568 110.258 108.800 -0.182 0.000 2.189 62 G HA2 -0.416 3.437 3.960 -0.179 0.000 0.267 62 G HA3 -0.416 3.474 3.960 -0.116 0.000 0.267 62 G C -1.462 173.369 174.900 -0.116 0.000 0.975 62 G CA 0.869 45.877 45.100 -0.152 0.000 0.644 62 G HN 0.480 8.633 8.290 -0.228 0.000 0.537 63 R N -1.833 118.587 120.500 -0.133 0.000 2.536 63 R HA 0.359 4.983 4.340 0.066 -0.245 0.269 63 R C -1.296 174.966 176.300 -0.065 0.000 1.113 63 R CA -1.038 55.041 56.100 -0.035 0.000 0.948 63 R CB 2.998 33.289 30.300 -0.015 0.000 1.237 63 R HN -0.631 7.515 8.270 -0.191 0.009 0.441 64 W N 3.987 125.180 121.300 -0.177 0.000 2.161 64 W HA 0.037 4.655 4.660 -0.071 0.000 0.344 64 W C -0.982 175.468 176.519 -0.114 0.000 1.262 64 W CA -0.173 57.076 57.345 -0.160 0.000 1.270 64 W CB 0.995 30.264 29.460 -0.319 0.000 1.126 64 W HN 0.103 8.539 8.180 0.426 0.000 0.598 65 T N 1.777 116.460 114.554 0.216 0.000 2.890 65 T HA 0.517 5.146 4.350 0.086 -0.227 0.295 65 T C -0.951 173.869 174.700 0.201 0.000 0.993 65 T CA -0.252 61.923 62.100 0.126 0.000 0.979 65 T CB 1.847 70.730 68.868 0.025 0.000 0.967 65 T HN 0.407 8.809 8.240 0.270 0.000 0.441 66 F N 8.713 128.646 119.950 -0.028 0.000 2.310 66 F HA 0.226 4.745 4.527 -0.012 0.000 0.365 66 F C -1.871 173.793 175.800 -0.226 0.000 1.080 66 F CA -2.167 55.766 58.000 -0.113 0.000 1.187 66 F CB 1.473 40.319 39.000 -0.257 0.000 1.465 66 F HN 0.169 8.445 8.300 0.141 0.110 0.496 67 R N 7.048 127.247 120.500 -0.502 0.000 2.349 67 R HA 0.316 4.522 4.340 -0.521 -0.178 0.299 67 R C -0.701 175.220 176.300 -0.633 0.000 1.027 67 R CA -0.554 55.243 56.100 -0.506 0.000 0.958 67 R CB 1.399 31.550 30.300 -0.249 0.000 1.047 67 R HN -0.009 8.102 8.270 -0.265 0.000 0.468 68 D N 5.146 125.232 120.400 -0.523 0.000 2.402 68 D HA 0.185 4.659 4.640 -0.275 0.000 0.252 68 D C -0.465 175.762 176.300 -0.121 0.000 1.294 68 D CA -0.257 53.556 54.000 -0.312 0.000 0.948 68 D CB 2.375 43.044 40.800 -0.218 0.000 1.202 68 D HN 0.644 8.623 8.370 -0.462 0.113 0.561 69 R N 2.752 123.200 120.500 -0.087 0.000 2.423 69 R HA 0.054 4.466 4.340 -0.032 -0.091 0.248 69 R C -0.842 175.448 176.300 -0.016 0.000 1.019 69 R CA 0.003 56.079 56.100 -0.041 0.000 1.119 69 R CB -1.149 29.126 30.300 -0.042 0.000 1.176 69 R HN 0.291 8.501 8.270 -0.101 0.000 0.526 70 N N -0.887 117.811 118.700 -0.004 0.000 2.377 70 N HA 0.114 4.849 4.740 -0.008 0.000 0.259 70 N C -2.112 173.394 175.510 -0.007 0.000 1.332 70 N CA -0.242 52.805 53.050 -0.005 0.000 0.877 70 N CB 1.786 40.268 38.487 -0.009 0.000 1.299 70 N HN -0.605 7.790 8.380 -0.000 -0.015 0.501 71 A N 0.098 122.944 122.820 0.043 0.000 2.322 71 A HA 0.209 4.474 4.320 -0.092 0.000 0.327 71 A C -0.845 176.778 177.584 0.065 0.000 1.394 71 A CA -1.190 50.878 52.037 0.051 0.000 0.921 71 A CB 0.458 19.650 19.000 0.320 0.000 1.153 71 A HN -0.524 7.662 8.150 0.061 0.000 0.523 72 K N 6.600 126.999 120.400 -0.000 0.000 2.081 72 K HA -0.073 4.282 4.320 0.058 0.000 0.230 72 K C -1.009 175.640 176.600 0.081 0.000 1.199 72 K CA -0.187 56.121 56.287 0.036 0.000 1.130 72 K CB -1.439 31.063 32.500 0.003 0.000 1.386 72 K HN 0.444 8.656 8.250 -0.063 0.000 0.280 73 L N 3.703 125.030 121.223 0.173 0.000 2.439 73 L HA 0.106 4.553 4.340 0.177 0.000 0.259 73 L C -0.949 176.096 176.870 0.290 0.000 1.129 73 L CA -0.293 54.683 54.840 0.228 0.000 0.803 73 L CB 0.738 42.959 42.059 0.271 0.000 1.161 73 L HN -0.377 7.934 8.230 0.198 0.038 0.462 74 K N -1.533 119.031 120.400 0.273 0.000 2.502 74 K HA 0.218 4.769 4.320 0.385 0.000 0.257 74 K C -0.960 175.814 176.600 0.289 0.000 0.938 74 K CA -1.535 54.928 56.287 0.294 0.000 0.819 74 K CB 2.999 35.598 32.500 0.164 0.000 1.333 74 K HN -0.043 8.336 8.250 0.216 0.000 0.434 75 L N 1.245 122.670 121.223 0.336 0.000 2.514 75 L HA -0.317 4.379 4.340 0.312 -0.169 0.280 75 L C 1.786 178.728 176.870 0.120 0.000 1.223 75 L CA 2.087 57.085 54.840 0.263 0.000 0.864 75 L CB 0.358 42.548 42.059 0.218 0.000 1.118 75 L HN 0.395 8.817 8.230 0.319 0.000 0.494 76 G N 2.717 111.551 108.800 0.056 0.000 2.317 76 G HA2 -0.448 3.515 3.960 0.006 0.000 0.227 76 G HA3 -0.448 3.538 3.960 0.044 0.000 0.227 76 G C -0.190 174.720 174.900 0.016 0.000 1.042 76 G CA -0.272 44.844 45.100 0.027 0.000 0.623 76 G HN 0.444 8.845 8.290 0.034 -0.091 0.509 77 D N 2.375 122.797 120.400 0.037 0.000 2.419 77 D HA -0.054 4.635 4.640 0.082 0.000 0.236 77 D C -1.542 174.759 176.300 0.002 0.000 1.165 77 D CA 0.944 54.979 54.000 0.058 0.000 0.882 77 D CB 1.489 42.352 40.800 0.104 0.000 1.201 77 D HN -0.491 7.814 8.370 0.062 0.102 0.443 78 K N 0.008 120.448 120.400 0.066 0.000 2.208 78 K HA 0.408 4.747 4.320 -0.123 -0.093 0.247 78 K C -1.194 175.446 176.600 0.068 0.000 0.953 78 K CA -1.620 54.661 56.287 -0.010 0.000 0.837 78 K CB 2.977 35.484 32.500 0.011 0.000 1.131 78 K HN -0.040 8.294 8.250 0.139 0.000 0.431 79 I N 1.065 121.615 120.570 -0.033 0.000 2.525 79 I HA 0.277 4.687 4.170 0.399 0.000 0.301 79 I C -1.226 174.862 176.117 -0.048 0.000 0.992 79 I CA -1.418 60.012 61.300 0.218 0.000 1.162 79 I CB 3.301 41.592 38.000 0.486 0.000 1.332 79 I HN 0.824 8.857 8.210 -0.142 0.091 0.458 80 Y N 3.889 124.517 120.300 0.546 0.000 2.361 80 Y HA 0.382 5.357 4.550 0.381 -0.196 0.328 80 Y C -1.436 174.798 175.900 0.557 0.000 1.044 80 Y CA -1.566 56.802 58.100 0.448 0.000 1.085 80 Y CB 2.466 41.083 38.460 0.262 0.000 1.194 80 Y HN -0.024 8.651 8.280 0.659 0.000 0.438 81 F N -2.661 117.428 119.950 0.233 0.000 3.090 81 F HA 0.875 5.512 4.527 0.109 -0.044 0.324 81 F C -2.854 173.001 175.800 0.092 0.000 1.189 81 F CA -2.139 55.888 58.000 0.044 0.000 0.907 81 F CB 3.492 42.317 39.000 -0.293 0.000 1.445 81 F HN 0.305 8.642 8.300 0.061 0.000 0.500 82 W N -4.070 117.135 121.300 -0.158 0.000 3.439 82 W HA 0.697 5.426 4.660 -0.311 -0.255 0.323 82 W C -2.172 174.211 176.519 -0.227 0.000 1.174 82 W CA -0.845 56.369 57.345 -0.220 0.000 1.224 82 W CB 2.773 32.152 29.460 -0.135 0.000 1.348 82 W HN 0.746 8.696 8.180 -0.383 0.000 0.498 83 T N -0.208 114.321 114.554 -0.041 0.000 2.918 83 T HA 0.699 4.850 4.350 -0.582 -0.151 0.286 83 T C -1.737 173.036 174.700 0.121 0.000 1.026 83 T CA -1.991 60.008 62.100 -0.168 0.000 1.031 83 T CB 3.106 72.037 68.868 0.106 0.000 1.046 83 T HN -0.004 8.170 8.240 0.082 0.115 0.479 84 Y N 4.493 124.664 120.300 -0.216 0.000 2.386 84 Y HA 0.645 5.405 4.550 0.014 -0.202 0.334 84 Y C -2.778 173.022 175.900 -0.166 0.000 1.002 84 Y CA -1.827 56.227 58.100 -0.077 0.000 1.068 84 Y CB 3.628 42.111 38.460 0.038 0.000 1.203 84 Y HN 1.088 9.042 8.280 -0.355 0.113 0.443 85 V N 4.669 124.230 119.914 -0.588 0.000 2.994 85 V HA 1.174 5.138 4.120 -0.588 -0.197 0.318 85 V C -1.975 173.563 176.094 -0.926 0.000 1.085 85 V CA -4.168 57.695 62.300 -0.729 0.000 0.998 85 V CB 4.504 35.748 31.823 -0.965 0.000 1.063 85 V HN 0.996 8.841 8.190 -0.397 0.108 0.447 86 I N 2.294 122.527 120.570 -0.562 0.000 2.503 86 I HA 0.234 4.123 4.170 -0.470 0.000 0.282 86 I C -2.278 173.840 176.117 0.001 0.000 1.059 86 I CA -1.366 59.728 61.300 -0.344 0.000 1.081 86 I CB 1.061 38.913 38.000 -0.247 0.000 1.210 86 I HN 0.288 8.253 8.210 -0.409 0.000 0.450 87 K N 7.004 127.448 120.400 0.073 0.000 2.997 87 K HA -0.014 4.552 4.320 0.410 0.000 0.249 87 K C -0.782 175.914 176.600 0.159 0.000 1.284 87 K CA -1.259 55.210 56.287 0.303 0.000 1.245 87 K CB -0.935 31.872 32.500 0.511 0.000 1.670 87 K HN -0.182 7.899 8.250 -0.085 0.118 0.385 88 D N 1.584 122.046 120.400 0.104 0.000 3.026 88 D HA -0.166 4.512 4.640 0.063 0.000 0.248 88 D C -0.024 176.299 176.300 0.039 0.000 1.100 88 D CA 0.633 54.675 54.000 0.070 0.000 0.855 88 D CB -0.399 40.449 40.800 0.080 0.000 1.011 88 D HN -0.540 7.824 8.370 0.105 0.069 0.423 89 G N -1.414 107.390 108.800 0.007 0.000 2.176 89 G HA2 -0.309 3.644 3.960 -0.013 0.000 0.252 89 G HA3 -0.309 3.656 3.960 0.008 0.000 0.252 89 G C -0.964 173.911 174.900 -0.041 0.000 1.024 89 G CA 0.668 45.762 45.100 -0.009 0.000 0.755 89 G HN 0.259 8.549 8.290 0.001 0.000 0.507 90 L N -2.780 118.383 121.223 -0.099 0.000 2.475 90 L HA 0.263 4.470 4.340 -0.223 0.000 0.253 90 L C -1.242 175.240 176.870 -0.647 0.000 1.483 90 L CA -1.243 53.460 54.840 -0.228 0.000 0.869 90 L CB 0.227 42.291 42.059 0.008 0.000 1.086 90 L HN -0.625 7.523 8.230 -0.087 0.030 0.514 91 G N 0.691 109.112 108.800 -0.633 0.000 2.504 91 G HA2 0.440 3.945 3.960 -0.830 0.000 0.288 91 G HA3 0.440 4.039 3.960 -0.609 -0.004 0.288 91 G C -1.825 172.552 174.900 -0.872 0.000 1.182 91 G CA -0.926 43.714 45.100 -0.766 0.000 0.894 91 G HN 0.128 8.208 8.290 -0.350 0.000 0.521 92 Y N -2.741 117.585 120.300 0.044 0.000 2.552 92 Y HA 0.209 4.877 4.550 0.197 0.000 0.337 92 Y C -2.110 173.930 175.900 0.233 0.000 1.094 92 Y CA -1.041 57.140 58.100 0.135 0.000 1.028 92 Y CB 3.741 42.191 38.460 -0.016 0.000 1.321 92 Y HN -0.356 7.691 8.280 -0.388 0.000 0.456 93 R N 0.447 121.160 120.500 0.355 0.000 2.803 93 R HA 0.766 5.397 4.340 0.345 -0.083 0.276 93 R C -1.193 175.211 176.300 0.172 0.000 0.978 93 R CA -2.057 54.227 56.100 0.308 0.000 0.939 93 R CB 2.906 33.383 30.300 0.296 0.000 1.179 93 R HN 0.341 8.775 8.270 0.274 0.000 0.472 94 Q N 2.841 122.738 119.800 0.162 0.000 2.834 94 Q HA 0.202 4.571 4.340 0.047 0.000 0.271 94 Q C -1.375 174.643 176.000 0.029 0.000 1.196 94 Q CA -1.560 54.288 55.803 0.075 0.000 1.063 94 Q CB 0.190 28.977 28.738 0.082 0.000 1.265 94 Q HN 0.689 8.958 8.270 0.206 0.125 0.526 95 D N 3.008 123.436 120.400 0.046 0.000 2.414 95 D HA -0.050 4.683 4.640 0.155 0.000 0.251 95 D C 0.054 176.323 176.300 -0.052 0.000 1.252 95 D CA -0.199 53.825 54.000 0.041 0.000 0.999 95 D CB 1.021 41.806 40.800 -0.026 0.000 1.093 95 D HN -0.603 7.750 8.370 0.042 0.042 0.515 96 N N -3.378 115.302 118.700 -0.034 0.000 2.753 96 N HA -0.370 4.388 4.740 0.030 0.000 0.251 96 N C -0.322 175.126 175.510 -0.103 0.000 1.097 96 N CA 0.911 53.946 53.050 -0.026 0.000 0.786 96 N CB -0.323 38.152 38.487 -0.020 0.000 1.137 96 N HN 0.324 8.713 8.380 0.015 0.000 0.566 97 G N -1.577 107.022 108.800 -0.334 0.000 2.606 97 G HA2 -0.022 3.728 3.960 -0.351 0.000 0.252 97 G HA3 -0.022 3.155 3.960 -1.305 0.000 0.252 97 G C -2.186 172.444 174.900 -0.451 0.000 1.206 97 G CA -0.238 44.477 45.100 -0.641 0.000 0.861 97 G HN -0.422 7.608 8.290 -0.343 0.054 0.561 98 E N -0.505 119.606 120.200 -0.149 0.000 2.412 98 E HA 0.300 4.932 4.350 0.147 -0.194 0.279 98 E C -1.924 174.933 176.600 0.428 0.000 0.984 98 E CA -1.150 55.319 56.400 0.115 0.000 0.788 98 E CB 4.284 33.935 29.700 -0.082 0.000 1.277 98 E HN 0.191 8.485 8.360 -0.110 0.000 0.455 99 W N 1.289 122.653 121.300 0.107 0.000 3.025 99 W HA 0.223 4.917 4.660 0.056 0.000 0.343 99 W C -2.631 173.868 176.519 -0.033 0.000 1.246 99 W CA -0.127 57.253 57.345 0.058 0.000 1.178 99 W CB 3.729 33.222 29.460 0.054 0.000 1.463 99 W HN 0.080 8.269 8.180 0.177 0.096 0.578 100 T N 0.831 114.629 114.554 -1.261 0.000 2.945 100 T HA 0.219 4.202 4.350 -0.611 0.000 0.286 100 T C -0.558 173.116 174.700 -1.710 0.000 1.025 100 T CA -1.116 60.330 62.100 -1.090 0.000 1.039 100 T CB 1.398 69.851 68.868 -0.692 0.000 1.068 100 T HN 0.039 7.085 8.240 -1.989 0.000 0.497 101 V N 1.985 121.392 119.914 -0.846 0.000 3.432 101 V HA 0.325 3.830 4.120 -1.025 0.000 0.298 101 V C 0.822 176.728 176.094 -0.314 0.000 1.464 101 V CA -0.132 61.773 62.300 -0.657 0.000 1.046 101 V CB 1.398 33.074 31.823 -0.244 0.000 0.887 101 V HN 0.119 7.998 8.190 -0.519 0.000 0.441 102 T N 2.208 116.622 114.554 -0.234 0.000 3.098 102 T HA -0.322 4.129 4.350 0.071 -0.058 0.266 102 T C -0.861 173.875 174.700 0.060 0.000 1.145 102 T CA 3.206 65.287 62.100 -0.031 0.000 1.092 102 T CB 0.034 68.864 68.868 -0.063 0.000 0.908 102 T HN -0.701 7.335 8.240 -0.341 0.000 0.526 103 E N -0.673 119.502 120.200 -0.042 0.000 2.343 103 E HA 0.108 4.603 4.350 0.240 0.000 0.270 103 E C -2.204 174.453 176.600 0.096 0.000 0.895 103 E CA -1.907 54.557 56.400 0.106 0.000 0.767 103 E CB 3.272 32.983 29.700 0.018 0.000 1.248 103 E HN -0.665 7.459 8.360 -0.274 0.072 0.440 104 F N -1.641 118.338 119.950 0.048 0.000 2.551 104 F HA 0.434 5.187 4.527 0.191 -0.112 0.316 104 F C -0.682 175.158 175.800 0.068 0.000 1.089 104 F CA -1.763 56.301 58.000 0.107 0.000 0.915 104 F CB 3.641 42.709 39.000 0.112 0.000 1.186 104 F HN 0.129 8.665 8.300 0.393 0.000 0.456 105 V N -2.837 117.216 119.914 0.232 0.000 2.973 105 V HA 0.394 4.751 4.120 0.114 -0.168 0.314 105 V C -1.375 174.798 176.094 0.133 0.000 1.066 105 V CA -2.152 60.231 62.300 0.139 0.000 1.021 105 V CB 2.082 33.958 31.823 0.088 0.000 1.076 105 V HN 0.958 9.160 8.190 0.228 0.125 0.462 106 N N 1.688 120.436 118.700 0.080 0.000 2.515 106 N HA 0.144 4.936 4.740 0.086 0.000 0.279 106 N C 1.333 176.878 175.510 0.059 0.000 1.164 106 N CA -0.565 52.525 53.050 0.067 0.000 0.982 106 N CB 2.385 40.894 38.487 0.037 0.000 1.170 106 N HN 0.806 9.073 8.380 0.062 0.150 0.474 107 E N 1.343 121.580 120.200 0.062 0.000 2.331 107 E HA -0.341 4.032 4.350 0.039 0.000 0.199 107 E C 0.054 176.666 176.600 0.021 0.000 1.008 107 E CA 2.441 58.865 56.400 0.041 0.000 0.843 107 E CB -0.756 28.968 29.700 0.040 0.000 0.761 107 E HN 0.507 8.911 8.360 0.073 0.000 0.507 108 D N -2.480 117.933 120.400 0.021 0.000 2.183 108 D HA -0.117 4.528 4.640 0.007 0.000 0.203 108 D C 0.768 177.072 176.300 0.006 0.000 0.969 108 D CA 0.853 54.860 54.000 0.011 0.000 0.842 108 D CB 0.243 41.050 40.800 0.012 0.000 0.957 108 D HN -0.170 8.152 8.370 0.029 0.066 0.484 109 G N -1.532 107.275 108.800 0.011 0.000 2.151 109 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.140 109 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.140 109 G C -1.695 173.212 174.900 0.011 0.000 1.020 109 G CA -0.300 44.803 45.100 0.004 0.000 0.688 109 G HN 0.203 8.349 8.290 0.021 0.156 0.500 110 T N -2.199 112.369 114.554 0.022 0.000 2.896 110 T HA 0.437 4.804 4.350 0.028 0.000 0.297 110 T C -2.459 172.266 174.700 0.041 0.000 1.108 110 T CA -3.895 58.222 62.100 0.028 0.000 1.004 110 T CB 1.567 70.447 68.868 0.020 0.000 1.159 110 T HN -0.954 7.301 8.240 0.025 0.000 0.499 111 P HA -0.259 4.323 4.420 0.085 -0.112 0.261 111 P C -1.440 175.885 177.300 0.041 0.000 1.183 111 P CA 0.906 64.042 63.100 0.060 0.000 0.761 111 P CB -0.288 31.445 31.700 0.054 0.000 0.785 112 A N 3.437 126.285 122.820 0.046 0.000 2.965 112 A HA 0.143 4.457 4.320 -0.009 0.000 0.304 112 A C -1.647 175.916 177.584 -0.035 0.000 1.214 112 A CA -0.909 51.126 52.037 -0.005 0.000 0.977 112 A CB 1.036 20.020 19.000 -0.026 0.000 1.127 112 A HN 0.671 8.738 8.150 0.084 0.133 0.572 113 D N -0.584 119.817 120.400 0.002 0.000 2.440 113 D HA 0.064 4.674 4.640 -0.050 0.000 0.252 113 D C -0.594 175.702 176.300 -0.007 0.000 1.180 113 D CA 0.117 54.114 54.000 -0.006 0.000 0.894 113 D CB 0.315 41.147 40.800 0.053 0.000 1.111 113 D HN -0.418 7.891 8.370 0.021 0.074 0.544 114 T N 4.516 119.056 114.554 -0.024 0.000 3.313 114 T HA 0.219 4.565 4.350 -0.008 0.000 0.263 114 T C -0.654 174.035 174.700 -0.018 0.000 0.983 114 T CA -0.729 61.361 62.100 -0.016 0.000 0.963 114 T CB -0.508 68.349 68.868 -0.018 0.000 1.141 114 T HN 0.194 8.408 8.240 -0.044 0.000 0.526 115 S N 0.119 115.809 115.700 -0.016 0.000 3.797 115 S HA -0.323 4.140 4.470 -0.011 0.000 0.374 115 S C -1.120 173.467 174.600 -0.023 0.000 0.970 115 S CA 1.561 59.753 58.200 -0.015 0.000 1.177 115 S CB -0.952 62.243 63.200 -0.009 0.000 0.891 115 S HN 0.254 8.488 8.310 -0.013 0.068 0.491 116 L N 0.252 121.453 121.223 -0.037 0.000 2.480 116 L HA 0.252 4.573 4.340 -0.032 0.000 0.253 116 L C -0.828 176.007 176.870 -0.058 0.000 1.324 116 L CA 0.199 55.012 54.840 -0.044 0.000 0.916 116 L CB 1.096 43.125 42.059 -0.051 0.000 1.160 116 L HN -0.255 7.948 8.230 -0.045 0.000 0.503 117 E N 3.649 123.824 120.200 -0.041 0.000 2.105 117 E HA 0.229 4.540 4.350 -0.064 0.000 0.285 117 E C -0.859 175.723 176.600 -0.029 0.000 1.055 117 E CA -1.805 54.570 56.400 -0.041 0.000 0.843 117 E CB 0.579 30.266 29.700 -0.023 0.000 1.067 117 E HN 0.072 8.415 8.360 -0.029 0.000 0.398 118 P HA 0.000 4.411 4.420 -0.015 0.000 0.216 118 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 118 P CB 0.000 31.700 31.700 -0.000 0.000 0.726