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 2idy_1_A DATA FIRST_RESID 1 DATA SEQUENCE APIKGVTFGE DTVWEVQGYK NVRITFELDE RVDKVLNEKC SVYTVESGTE DATA SEQUENCE VTEFACVVAE AVVKTLQPVS DLLTNMGIDL DEWSVATFYL FDDAGEENFS DATA SEQUENCE SRMYCSFYPP DE 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 A HA 0.000 4.372 4.320 0.087 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.036 19.000 0.061 0.000 0.831 2 P HA 0.088 4.416 4.420 -0.153 0.000 0.244 2 P C -1.370 175.936 177.300 0.009 0.000 1.723 2 P CA -0.200 62.829 63.100 -0.118 0.000 1.110 2 P CB -1.328 30.204 31.700 -0.279 0.000 1.972 3 I N 0.841 121.438 120.570 0.046 0.000 2.713 3 I HA -0.091 4.165 4.170 0.143 0.000 0.300 3 I C 0.097 176.288 176.117 0.123 0.000 1.009 3 I CA -0.408 60.958 61.300 0.109 0.000 1.305 3 I CB 0.749 38.813 38.000 0.107 0.000 1.430 3 I HN -0.177 8.003 8.210 0.020 0.043 0.546 4 K N 2.868 123.355 120.400 0.147 0.000 2.213 4 K HA -0.156 4.280 4.320 0.193 0.000 0.243 4 K C 1.537 178.193 176.600 0.094 0.000 1.085 4 K CA 0.982 57.350 56.287 0.136 0.000 0.818 4 K CB 0.511 33.069 32.500 0.097 0.000 1.106 4 K HN -0.080 8.251 8.250 0.135 0.000 0.520 5 G N -0.556 108.291 108.800 0.078 0.000 2.806 5 G HA2 -0.204 3.784 3.960 0.048 0.000 0.214 5 G HA3 -0.204 3.786 3.960 0.051 0.000 0.214 5 G C 0.120 175.059 174.900 0.065 0.000 1.331 5 G CA 1.398 46.533 45.100 0.058 0.000 0.807 5 G HN 0.011 8.348 8.290 0.078 0.000 0.644 6 V N 2.395 122.353 119.914 0.074 0.000 2.257 6 V HA 0.241 4.423 4.120 0.104 0.000 0.269 6 V C -1.887 174.293 176.094 0.143 0.000 1.040 6 V CA -0.097 62.264 62.300 0.102 0.000 0.813 6 V CB -1.445 30.430 31.823 0.086 0.000 1.065 6 V HN -0.153 8.076 8.190 0.065 0.000 0.457 7 T N 7.820 122.494 114.554 0.199 0.000 2.957 7 T HA 0.195 4.648 4.350 0.171 0.000 0.336 7 T C -2.113 172.791 174.700 0.341 0.000 1.462 7 T CA -0.445 61.776 62.100 0.201 0.000 1.073 7 T CB 2.030 70.956 68.868 0.097 0.000 1.319 7 T HN -0.149 8.207 8.240 0.193 0.000 0.485 8 F N -0.999 118.966 119.950 0.024 0.000 2.660 8 F HA 0.011 4.556 4.527 0.031 0.000 0.320 8 F C -1.166 174.649 175.800 0.025 0.000 1.099 8 F CA -0.395 57.621 58.000 0.026 0.000 1.061 8 F CB 0.822 39.835 39.000 0.021 0.000 1.300 8 F HN 0.085 8.322 8.300 -0.105 0.000 0.479 9 G N 4.563 113.361 108.800 -0.003 0.000 2.370 9 G HA2 -0.273 3.687 3.960 0.000 0.000 0.293 9 G HA3 -0.273 3.642 3.960 -0.076 0.000 0.293 9 G C -0.462 174.330 174.900 -0.180 0.000 0.992 9 G CA 0.581 45.633 45.100 -0.079 0.000 1.247 9 G HN 0.335 8.698 8.290 0.121 0.000 0.505 10 E N -0.614 119.519 120.200 -0.111 0.000 2.290 10 E HA 0.072 4.331 4.350 -0.152 0.000 0.197 10 E C -0.118 176.450 176.600 -0.053 0.000 0.948 10 E CA 0.119 56.456 56.400 -0.104 0.000 0.895 10 E CB 0.702 30.356 29.700 -0.076 0.000 0.865 10 E HN -0.122 8.206 8.360 -0.054 0.000 0.486 11 D N -3.234 117.153 120.400 -0.021 0.000 1.671 11 D HA 0.033 4.666 4.640 -0.010 0.000 0.578 11 D C -0.732 175.579 176.300 0.018 0.000 1.050 11 D CA 0.821 54.819 54.000 -0.003 0.000 1.185 11 D CB 1.412 42.213 40.800 0.001 0.000 2.086 11 D HN -0.142 8.221 8.370 -0.012 0.000 0.429 12 T N -0.767 113.809 114.554 0.037 0.000 2.676 12 T HA 0.118 4.503 4.350 0.058 0.000 0.308 12 T C -2.221 172.538 174.700 0.099 0.000 1.740 12 T CA -0.529 61.609 62.100 0.063 0.000 0.982 12 T CB 0.747 69.650 68.868 0.059 0.000 1.724 12 T HN -0.593 7.669 8.240 0.036 0.000 0.497 13 V N 1.522 121.521 119.914 0.141 0.000 2.997 13 V HA 0.203 4.429 4.120 0.178 0.000 0.311 13 V C -0.779 175.525 176.094 0.350 0.000 1.066 13 V CA -0.089 62.344 62.300 0.222 0.000 1.039 13 V CB 0.551 32.533 31.823 0.266 0.000 1.081 13 V HN 0.306 8.570 8.190 0.123 0.000 0.467 14 W N -3.657 117.674 121.300 0.052 0.000 3.520 14 W HA -0.365 4.335 4.660 0.067 0.000 0.305 14 W C -1.029 175.512 176.519 0.035 0.000 1.150 14 W CA 1.470 58.845 57.345 0.050 0.000 0.656 14 W CB -2.118 27.366 29.460 0.040 0.000 2.198 14 W HN 0.303 8.637 8.180 0.258 0.000 1.417 15 E N -3.763 116.542 120.200 0.175 0.000 2.684 15 E HA 0.148 4.561 4.350 0.105 0.000 0.204 15 E C 0.313 176.942 176.600 0.048 0.000 0.900 15 E CA 0.908 57.371 56.400 0.105 0.000 1.481 15 E CB 2.178 31.938 29.700 0.100 0.000 1.468 15 E HN -0.040 8.357 8.360 0.161 0.059 0.778 16 V N -1.594 118.350 119.914 0.049 0.000 3.048 16 V HA 0.042 4.166 4.120 0.008 0.000 0.241 16 V C 1.443 177.549 176.094 0.019 0.000 1.129 16 V CA 1.271 63.585 62.300 0.024 0.000 1.128 16 V CB 0.781 32.620 31.823 0.027 0.000 0.849 16 V HN -0.559 7.676 8.190 0.075 0.000 0.475 17 Q N 0.988 120.817 119.800 0.048 0.000 2.197 17 Q HA -0.364 4.042 4.340 0.110 0.000 0.207 17 Q C 0.529 176.548 176.000 0.033 0.000 0.984 17 Q CA 2.198 58.053 55.803 0.088 0.000 0.869 17 Q CB -0.203 28.601 28.738 0.111 0.000 0.906 17 Q HN -0.010 8.299 8.270 0.066 0.000 0.426 18 G N -2.253 106.482 108.800 -0.107 0.000 2.272 18 G HA2 -0.302 3.513 3.960 -0.242 0.000 0.280 18 G HA3 -0.302 3.429 3.960 -0.382 0.000 0.280 18 G C -1.729 172.772 174.900 -0.665 0.000 1.067 18 G CA 0.225 45.127 45.100 -0.329 0.000 0.902 18 G HN 0.095 8.317 8.290 -0.062 0.030 0.500 19 Y N -4.639 115.526 120.300 -0.226 0.000 2.705 19 Y HA 0.406 4.992 4.550 -0.232 -0.175 0.332 19 Y C -1.915 173.600 175.900 -0.641 0.000 1.221 19 Y CA -1.221 56.694 58.100 -0.307 0.000 1.059 19 Y CB 3.838 42.163 38.460 -0.225 0.000 1.298 19 Y HN -0.595 7.566 8.280 -0.197 0.000 0.459 20 K N -3.105 117.031 120.400 -0.439 0.000 2.428 20 K HA 0.245 3.376 4.320 -1.981 0.000 0.279 20 K C -2.123 174.269 176.600 -0.346 0.000 1.041 20 K CA -1.616 54.092 56.287 -0.965 0.000 0.887 20 K CB 4.017 36.033 32.500 -0.806 0.000 1.535 20 K HN -0.418 7.759 8.250 -0.122 0.000 0.417 21 N N -0.012 118.663 118.700 -0.042 0.000 2.371 21 N HA 0.577 5.512 4.740 0.056 -0.161 0.291 21 N C -1.749 173.873 175.510 0.186 0.000 1.053 21 N CA -0.310 52.833 53.050 0.155 0.000 0.870 21 N CB 3.352 42.010 38.487 0.285 0.000 1.503 21 N HN 0.189 8.588 8.380 0.032 0.000 0.485 22 V N 2.434 122.411 119.914 0.106 0.000 2.925 22 V HA 0.593 4.904 4.120 0.106 -0.128 0.311 22 V C -1.746 174.426 176.094 0.131 0.000 1.104 22 V CA -1.989 60.367 62.300 0.093 0.000 0.954 22 V CB 4.200 36.029 31.823 0.010 0.000 1.022 22 V HN 0.838 9.080 8.190 0.088 0.000 0.427 23 R N 2.322 122.887 120.500 0.109 0.000 2.888 23 R HA 0.850 5.538 4.340 0.207 -0.223 0.266 23 R C -1.806 174.575 176.300 0.135 0.000 1.020 23 R CA -2.931 53.253 56.100 0.140 0.000 0.963 23 R CB 4.922 35.277 30.300 0.092 0.000 1.197 23 R HN 0.026 8.338 8.270 0.070 0.000 0.481 24 I N 0.019 120.705 120.570 0.192 0.000 2.465 24 I HA 0.709 5.194 4.170 0.154 -0.224 0.291 24 I C -0.987 175.262 176.117 0.220 0.000 1.014 24 I CA -2.520 58.898 61.300 0.197 0.000 1.093 24 I CB 1.818 39.953 38.000 0.224 0.000 1.267 24 I HN -0.208 8.136 8.210 0.223 0.000 0.431 25 T N 7.794 122.523 114.554 0.291 0.000 3.446 25 T HA 0.299 4.797 4.350 0.246 0.000 0.274 25 T C -2.251 172.752 174.700 0.505 0.000 0.834 25 T CA 0.177 62.467 62.100 0.316 0.000 1.479 25 T CB 0.640 69.653 68.868 0.242 0.000 0.880 25 T HN 0.285 8.726 8.240 0.335 0.000 0.567 26 F N 4.761 124.856 119.950 0.242 0.000 2.199 26 F HA 0.334 4.863 4.527 0.004 0.000 0.244 26 F C -1.649 174.165 175.800 0.023 0.000 1.027 26 F CA -0.271 57.793 58.000 0.107 0.000 1.207 26 F CB 2.915 41.987 39.000 0.120 0.000 1.500 26 F HN -0.081 8.459 8.300 0.401 0.000 0.622 27 E N -2.627 117.538 120.200 -0.059 0.000 2.649 27 E HA 0.129 4.411 4.350 -0.113 0.000 0.308 27 E C -2.600 173.997 176.600 -0.005 0.000 1.017 27 E CA -0.102 56.197 56.400 -0.168 0.000 0.848 27 E CB 2.393 31.811 29.700 -0.470 0.000 1.240 27 E HN -0.283 8.246 8.360 0.281 0.000 0.421 28 L N 1.475 122.695 121.223 -0.004 0.000 2.186 28 L HA 0.344 4.655 4.340 -0.048 0.000 0.182 28 L C -1.512 175.403 176.870 0.074 0.000 1.190 28 L CA 0.972 55.803 54.840 -0.015 0.000 1.051 28 L CB 2.661 44.671 42.059 -0.081 0.000 2.162 28 L HN 0.165 8.543 8.230 -0.002 -0.149 0.494 29 D N -1.104 119.366 120.400 0.116 0.000 2.727 29 D HA 0.292 5.022 4.640 0.150 0.000 0.264 29 D C -1.171 175.175 176.300 0.077 0.000 1.101 29 D CA -1.109 52.979 54.000 0.148 0.000 1.122 29 D CB 1.775 42.717 40.800 0.237 0.000 1.390 29 D HN -0.022 8.797 8.370 0.096 -0.392 0.606 30 E N -1.076 119.165 120.200 0.068 0.000 2.399 30 E HA 0.114 4.480 4.350 0.027 0.000 0.206 30 E C 0.538 177.162 176.600 0.040 0.000 0.812 30 E CA 1.166 57.589 56.400 0.038 0.000 1.138 30 E CB 1.013 30.726 29.700 0.022 0.000 1.140 30 E HN 0.345 8.754 8.360 0.082 0.000 0.536 31 R N -1.319 119.210 120.500 0.049 0.000 2.103 31 R HA 0.060 4.420 4.340 0.033 0.000 0.212 31 R C 0.545 176.879 176.300 0.056 0.000 1.107 31 R CA 0.891 57.016 56.100 0.041 0.000 1.025 31 R CB 0.335 30.653 30.300 0.030 0.000 0.929 31 R HN -0.114 8.190 8.270 0.057 0.000 0.456 32 V N -4.700 115.262 119.914 0.081 0.000 3.063 32 V HA 0.354 4.524 4.120 0.082 0.000 0.379 32 V C -0.952 175.227 176.094 0.142 0.000 1.310 32 V CA -1.161 61.201 62.300 0.104 0.000 1.333 32 V CB 0.008 31.896 31.823 0.109 0.000 1.331 32 V HN -0.564 7.678 8.190 0.087 0.000 0.527 33 D N 0.646 121.113 120.400 0.112 0.000 2.137 33 D HA -0.137 4.586 4.640 0.139 0.000 0.202 33 D C 1.613 177.976 176.300 0.106 0.000 0.970 33 D CA 2.662 56.728 54.000 0.111 0.000 0.837 33 D CB 0.408 41.252 40.800 0.073 0.000 0.981 33 D HN -0.041 8.290 8.370 0.087 0.091 0.475 34 K N -0.540 119.912 120.400 0.086 0.000 2.439 34 K HA -0.156 4.212 4.320 0.081 0.000 0.197 34 K C 0.815 177.468 176.600 0.088 0.000 1.041 34 K CA 2.578 58.912 56.287 0.079 0.000 0.970 34 K CB -1.279 31.256 32.500 0.059 0.000 0.773 34 K HN 0.057 8.353 8.250 0.076 0.000 0.479 35 V N -2.424 117.551 119.914 0.103 0.000 2.970 35 V HA -0.210 3.961 4.120 0.086 0.000 0.260 35 V C 0.753 176.929 176.094 0.138 0.000 1.100 35 V CA 2.361 64.727 62.300 0.110 0.000 1.122 35 V CB -0.702 31.191 31.823 0.117 0.000 0.721 35 V HN -0.049 8.040 8.190 0.108 0.166 0.483 36 L N -10.777 110.542 121.223 0.161 0.000 2.966 36 L HA 0.415 4.870 4.340 0.192 0.000 0.262 36 L C -0.808 176.166 176.870 0.174 0.000 1.165 36 L CA -0.186 54.768 54.840 0.189 0.000 0.978 36 L CB 1.630 43.825 42.059 0.226 0.000 1.337 36 L HN -0.780 7.389 8.230 0.153 0.153 0.563 37 N N -1.667 117.115 118.700 0.136 0.000 2.419 37 N HA -0.003 4.827 4.740 0.151 0.000 0.216 37 N C 0.159 175.724 175.510 0.091 0.000 1.118 37 N CA 1.066 54.192 53.050 0.126 0.000 0.850 37 N CB 1.844 40.403 38.487 0.119 0.000 1.292 37 N HN -0.732 7.534 8.380 0.122 0.187 0.467 38 E N -0.097 120.148 120.200 0.075 0.000 2.306 38 E HA -0.014 4.364 4.350 0.046 0.000 0.201 38 E C 2.076 178.698 176.600 0.037 0.000 0.874 38 E CA 0.604 57.035 56.400 0.051 0.000 0.972 38 E CB 0.177 29.906 29.700 0.047 0.000 0.957 38 E HN -0.014 8.270 8.360 0.083 0.126 0.492 39 K N 0.265 120.693 120.400 0.047 0.000 2.074 39 K HA -0.230 4.106 4.320 0.026 0.000 0.209 39 K C -0.193 176.414 176.600 0.012 0.000 1.048 39 K CA 2.720 59.029 56.287 0.035 0.000 0.926 39 K CB 0.615 33.147 32.500 0.054 0.000 0.713 39 K HN 0.155 8.442 8.250 0.063 0.000 0.444 40 C N -6.871 112.436 119.300 0.010 0.000 3.033 40 C HA 0.160 4.560 4.460 -0.100 0.000 0.385 40 C C -1.259 173.680 174.990 -0.086 0.000 0.945 40 C CA -1.031 57.946 59.018 -0.069 0.000 1.252 40 C CB 0.692 28.385 27.740 -0.078 0.000 1.553 40 C HN -0.165 8.085 8.230 0.046 0.008 0.563 41 S N 1.378 117.037 115.700 -0.068 0.000 2.559 41 S HA 0.070 4.726 4.470 0.309 0.000 0.226 41 S C -1.098 173.490 174.600 -0.020 0.000 1.000 41 S CA 0.209 58.467 58.200 0.096 0.000 0.948 41 S CB 0.978 64.277 63.200 0.165 0.000 0.870 41 S HN 0.401 8.675 8.310 -0.060 0.000 0.497 42 V N 0.961 120.681 119.914 -0.323 0.000 2.509 42 V HA 0.460 4.750 4.120 -0.006 -0.174 0.284 42 V C -1.301 174.439 176.094 -0.590 0.000 1.047 42 V CA -1.492 60.661 62.300 -0.245 0.000 0.952 42 V CB 0.643 32.385 31.823 -0.135 0.000 0.988 42 V HN -0.711 7.231 8.190 -0.322 0.054 0.469 43 Y N 6.192 126.489 120.300 -0.004 0.000 2.588 43 Y HA 0.254 4.793 4.550 -0.018 0.000 0.343 43 Y C -1.416 174.452 175.900 -0.054 0.000 1.065 43 Y CA -1.707 56.378 58.100 -0.025 0.000 1.038 43 Y CB 4.050 42.497 38.460 -0.022 0.000 1.297 43 Y HN 0.751 9.128 8.280 0.161 0.000 0.467 44 T N 3.467 118.075 114.554 0.091 0.000 2.875 44 T HA 0.438 4.985 4.350 -0.018 -0.208 0.284 44 T C -0.653 174.062 174.700 0.024 0.000 0.995 44 T CA -0.748 61.358 62.100 0.009 0.000 1.060 44 T CB 0.949 69.773 68.868 -0.072 0.000 0.967 44 T HN 0.131 8.445 8.240 0.123 0.000 0.476 45 V N 3.833 123.731 119.914 -0.027 0.000 2.378 45 V HA 0.163 4.287 4.120 0.007 0.000 0.288 45 V C -0.445 175.672 176.094 0.038 0.000 1.016 45 V CA -1.775 60.488 62.300 -0.063 0.000 0.840 45 V CB 2.190 33.824 31.823 -0.315 0.000 0.994 45 V HN -0.076 7.958 8.190 -0.064 0.118 0.431 46 E N 6.518 126.775 120.200 0.094 0.000 2.683 46 E HA -0.145 4.082 4.350 -0.439 -0.141 0.266 46 E C -0.003 176.475 176.600 -0.203 0.000 1.434 46 E CA 1.419 57.722 56.400 -0.161 0.000 1.137 46 E CB 0.654 30.276 29.700 -0.129 0.000 0.992 46 E HN 0.168 8.632 8.360 0.172 0.000 0.607 47 S N 0.018 115.549 115.700 -0.281 0.000 2.336 47 S HA -0.077 4.316 4.470 -0.129 0.000 0.216 47 S C 0.772 175.318 174.600 -0.090 0.000 1.032 47 S CA 2.381 60.481 58.200 -0.167 0.000 0.973 47 S CB 0.569 63.662 63.200 -0.179 0.000 0.888 47 S HN 0.080 8.151 8.310 -0.400 0.000 0.455 48 G N 2.240 110.977 108.800 -0.105 0.000 2.741 48 G HA2 0.235 4.162 3.960 -0.055 0.000 0.336 48 G HA3 0.235 4.150 3.960 -0.075 0.000 0.336 48 G C -1.614 173.218 174.900 -0.112 0.000 1.022 48 G CA -0.014 45.036 45.100 -0.082 0.000 1.193 48 G HN -0.143 8.065 8.290 -0.136 0.000 0.455 49 T N 3.253 117.715 114.554 -0.153 0.000 2.864 49 T HA 0.133 4.339 4.350 -0.240 0.000 0.299 49 T C -1.441 173.013 174.700 -0.411 0.000 1.166 49 T CA -1.549 60.395 62.100 -0.261 0.000 1.007 49 T CB 2.935 71.702 68.868 -0.168 0.000 1.219 49 T HN -0.418 7.736 8.240 -0.144 0.000 0.506 50 E N 0.960 120.809 120.200 -0.584 0.000 2.222 50 E HA 0.319 4.487 4.350 -0.303 0.000 0.267 50 E C 0.624 176.727 176.600 -0.829 0.000 0.963 50 E CA -1.377 54.724 56.400 -0.497 0.000 0.837 50 E CB 2.833 32.352 29.700 -0.302 0.000 1.183 50 E HN 0.225 8.210 8.360 -0.625 0.000 0.403 51 V N 0.442 120.194 119.914 -0.271 0.000 2.867 51 V HA -0.307 3.998 4.120 0.308 0.000 0.260 51 V C 0.825 176.841 176.094 -0.130 0.000 1.099 51 V CA 2.781 65.091 62.300 0.016 0.000 1.122 51 V CB 0.149 32.134 31.823 0.270 0.000 0.708 51 V HN 0.476 8.622 8.190 -0.072 0.000 0.490 52 T N -4.036 110.363 114.554 -0.258 0.000 3.051 52 T HA -0.168 4.118 4.350 -0.108 0.000 0.255 52 T C 1.326 175.845 174.700 -0.302 0.000 1.085 52 T CA 1.871 63.853 62.100 -0.196 0.000 1.109 52 T CB -0.329 68.460 68.868 -0.132 0.000 0.921 52 T HN -0.301 7.705 8.240 -0.287 0.062 0.488 53 E N 2.165 122.038 120.200 -0.544 0.000 2.150 53 E HA -0.219 3.944 4.350 -0.312 0.000 0.193 53 E C 2.407 178.770 176.600 -0.394 0.000 0.985 53 E CA 2.954 59.051 56.400 -0.505 0.000 0.814 53 E CB -0.172 29.156 29.700 -0.620 0.000 0.752 53 E HN -0.541 7.281 8.360 -0.696 0.121 0.466 54 F N -2.905 116.973 119.950 -0.120 0.000 2.558 54 F HA -0.135 4.306 4.527 -0.142 0.000 0.298 54 F C 1.171 176.879 175.800 -0.153 0.000 1.119 54 F CA 0.753 58.672 58.000 -0.134 0.000 1.451 54 F CB -1.445 37.487 39.000 -0.114 0.000 1.091 54 F HN -0.635 6.977 8.300 -1.113 0.019 0.563 55 A N -1.632 121.176 122.820 -0.019 0.000 2.209 55 A HA -0.137 4.180 4.320 -0.006 0.000 0.212 55 A C 0.329 177.787 177.584 -0.211 0.000 1.158 55 A CA 1.865 53.862 52.037 -0.067 0.000 0.742 55 A CB -1.045 17.931 19.000 -0.040 0.000 0.790 55 A HN -0.484 7.446 8.150 -0.086 0.169 0.472 56 C N -4.662 114.537 119.300 -0.169 0.000 3.230 56 C HA 0.032 4.363 4.460 -0.215 0.000 0.300 56 C C 0.062 174.970 174.990 -0.137 0.000 1.292 56 C CA -0.410 58.507 59.018 -0.170 0.000 1.707 56 C CB 1.556 29.219 27.740 -0.129 0.000 2.181 56 C HN -0.624 7.346 8.230 -0.134 0.180 0.655 57 V N -1.927 117.921 119.914 -0.109 0.000 3.523 57 V HA -0.085 4.011 4.120 -0.041 0.000 0.255 57 V C 0.351 176.371 176.094 -0.124 0.000 1.226 57 V CA 1.901 64.165 62.300 -0.059 0.000 1.092 57 V CB 0.743 32.578 31.823 0.021 0.000 0.817 57 V HN -0.916 7.091 8.190 -0.098 0.124 0.458 58 V N 1.024 120.774 119.914 -0.273 0.000 2.500 58 V HA -0.234 3.355 4.120 -0.885 0.000 0.243 58 V C 1.034 176.931 176.094 -0.330 0.000 1.039 58 V CA 2.176 64.140 62.300 -0.561 0.000 1.053 58 V CB -0.597 30.847 31.823 -0.631 0.000 0.695 58 V HN 0.264 8.226 8.190 -0.212 0.101 0.463 59 A N -1.003 121.541 122.820 -0.459 0.000 2.067 59 A HA -0.368 3.610 4.320 -0.569 0.000 0.219 59 A C 1.188 178.593 177.584 -0.299 0.000 1.158 59 A CA 2.869 54.475 52.037 -0.719 0.000 0.661 59 A CB -0.710 17.262 19.000 -1.714 0.000 0.801 59 A HN -0.041 7.828 8.150 -0.467 0.000 0.452 60 E N -1.073 119.016 120.200 -0.185 0.000 2.005 60 E HA -0.399 3.914 4.350 -0.061 0.000 0.198 60 E C 1.930 178.551 176.600 0.035 0.000 1.010 60 E CA 3.113 59.478 56.400 -0.057 0.000 0.825 60 E CB -0.303 29.375 29.700 -0.036 0.000 0.769 60 E HN -0.083 8.112 8.360 -0.217 0.035 0.456 61 A N -0.666 122.206 122.820 0.086 0.000 1.986 61 A HA -0.251 4.134 4.320 0.109 0.000 0.220 61 A C 2.190 179.877 177.584 0.171 0.000 1.171 61 A CA 3.011 55.134 52.037 0.143 0.000 0.640 61 A CB -0.792 18.341 19.000 0.222 0.000 0.811 61 A HN -0.159 8.041 8.150 0.083 0.000 0.451 62 V N -3.118 116.910 119.914 0.189 0.000 2.688 62 V HA -0.414 3.877 4.120 0.285 0.000 0.256 62 V C 1.634 177.948 176.094 0.367 0.000 1.084 62 V CA 3.470 65.934 62.300 0.272 0.000 1.103 62 V CB -0.927 31.038 31.823 0.236 0.000 0.688 62 V HN -0.687 7.565 8.190 0.136 0.020 0.480 63 V N -1.046 119.028 119.914 0.267 0.000 2.249 63 V HA -0.429 3.896 4.120 0.342 0.000 0.239 63 V C 2.023 178.196 176.094 0.131 0.000 1.038 63 V CA 4.144 66.585 62.300 0.235 0.000 1.005 63 V CB -0.359 31.556 31.823 0.154 0.000 0.646 63 V HN 0.085 8.206 8.190 0.180 0.178 0.455 64 K N -1.419 119.038 120.400 0.095 0.000 2.211 64 K HA -0.296 4.050 4.320 0.042 0.000 0.204 64 K C 2.614 179.257 176.600 0.070 0.000 1.047 64 K CA 3.079 59.404 56.287 0.063 0.000 0.935 64 K CB -0.862 31.668 32.500 0.051 0.000 0.728 64 K HN -0.529 7.778 8.250 0.095 0.000 0.452 65 T N 1.042 115.660 114.554 0.107 0.000 3.023 65 T HA -0.179 4.218 4.350 0.079 0.000 0.266 65 T C 0.261 175.027 174.700 0.111 0.000 1.093 65 T CA 2.911 65.076 62.100 0.108 0.000 1.129 65 T CB 0.382 69.333 68.868 0.139 0.000 0.899 65 T HN -0.044 8.239 8.240 0.133 0.037 0.491 66 L N 0.092 121.392 121.223 0.127 0.000 2.935 66 L HA 0.279 4.663 4.340 0.074 0.000 0.243 66 L C -1.502 175.353 176.870 -0.024 0.000 1.313 66 L CA -0.377 54.512 54.840 0.082 0.000 0.969 66 L CB 0.187 42.355 42.059 0.181 0.000 1.320 66 L HN -0.555 7.601 8.230 0.150 0.163 0.511 67 Q N -0.558 119.235 119.800 -0.011 0.000 2.158 67 Q HA 0.324 4.616 4.340 -0.081 0.000 0.306 67 Q C -1.045 174.937 176.000 -0.029 0.000 0.878 67 Q CA -1.415 54.364 55.803 -0.040 0.000 1.136 67 Q CB -0.104 28.621 28.738 -0.022 0.000 1.253 67 Q HN 0.065 8.344 8.270 0.016 0.000 0.441 68 P HA 0.007 4.422 4.420 -0.009 0.000 0.215 68 P C -0.790 176.495 177.300 -0.025 0.000 1.157 68 P CA 1.690 64.781 63.100 -0.016 0.000 0.859 68 P CB 0.505 32.202 31.700 -0.007 0.000 0.786 69 V N -6.337 113.554 119.914 -0.039 0.000 2.850 69 V HA 0.407 4.504 4.120 -0.037 0.000 0.284 69 V C 0.338 176.395 176.094 -0.062 0.000 0.940 69 V CA -2.215 60.060 62.300 -0.042 0.000 1.131 69 V CB 0.050 31.855 31.823 -0.030 0.000 1.024 69 V HN -0.631 7.531 8.190 -0.048 0.000 0.513 70 S N 4.082 119.734 115.700 -0.080 0.000 2.420 70 S HA -0.432 3.952 4.470 -0.144 0.000 0.237 70 S C 0.841 175.391 174.600 -0.084 0.000 1.023 70 S CA 3.103 61.238 58.200 -0.109 0.000 0.991 70 S CB -0.180 62.950 63.200 -0.117 0.000 0.792 70 S HN 0.301 8.568 8.310 -0.071 0.000 0.488 71 D N 1.373 121.737 120.400 -0.059 0.000 2.228 71 D HA -0.196 4.417 4.640 -0.045 0.000 0.203 71 D C 1.358 177.632 176.300 -0.044 0.000 0.988 71 D CA 2.605 56.578 54.000 -0.045 0.000 0.864 71 D CB -0.286 40.493 40.800 -0.033 0.000 0.928 71 D HN 0.200 8.502 8.370 -0.054 0.036 0.469 72 L N -2.792 118.403 121.223 -0.047 0.000 2.145 72 L HA -0.149 4.172 4.340 -0.032 0.000 0.201 72 L C 1.805 178.645 176.870 -0.049 0.000 1.075 72 L CA 2.027 56.843 54.840 -0.040 0.000 0.773 72 L CB 0.480 42.519 42.059 -0.033 0.000 0.936 72 L HN -0.225 7.819 8.230 -0.052 0.156 0.451 73 L N -1.587 119.592 121.223 -0.072 0.000 2.013 73 L HA -0.508 3.793 4.340 -0.066 0.000 0.212 73 L C 2.228 179.053 176.870 -0.076 0.000 1.073 73 L CA 3.506 58.292 54.840 -0.090 0.000 0.753 73 L CB -0.805 41.153 42.059 -0.168 0.000 0.890 73 L HN -0.801 7.380 8.230 -0.082 0.000 0.432 74 T N -3.434 111.073 114.554 -0.079 0.000 2.929 74 T HA -0.399 3.985 4.350 -0.060 -0.070 0.271 74 T C 1.297 175.975 174.700 -0.038 0.000 1.085 74 T CA 3.347 65.412 62.100 -0.059 0.000 1.125 74 T CB -0.302 68.532 68.868 -0.056 0.000 0.874 74 T HN 0.154 8.341 8.240 -0.089 0.000 0.494 75 N N 0.299 118.977 118.700 -0.035 0.000 2.416 75 N HA -0.126 4.601 4.740 -0.021 0.000 0.177 75 N C 0.593 176.091 175.510 -0.020 0.000 1.036 75 N CA 2.027 55.063 53.050 -0.024 0.000 0.901 75 N CB 0.144 38.617 38.487 -0.023 0.000 0.976 75 N HN -0.348 7.837 8.380 -0.042 0.171 0.444 76 M N -3.195 116.391 119.600 -0.022 0.000 2.501 76 M HA 0.059 4.532 4.480 -0.012 0.000 0.261 76 M C 1.114 177.407 176.300 -0.012 0.000 1.129 76 M CA 1.342 56.633 55.300 -0.015 0.000 1.126 76 M CB 1.551 34.142 32.600 -0.013 0.000 1.359 76 M HN -0.253 7.864 8.290 -0.030 0.155 0.471 77 G N -2.265 106.526 108.800 -0.016 0.000 2.421 77 G HA2 -0.225 3.729 3.960 -0.010 0.000 0.188 77 G HA3 -0.225 3.732 3.960 -0.006 0.000 0.188 77 G C -0.869 174.029 174.900 -0.003 0.000 1.001 77 G CA -0.282 44.813 45.100 -0.009 0.000 0.693 77 G HN -0.061 8.214 8.290 -0.025 0.000 0.479 78 I N 2.435 122.998 120.570 -0.011 0.000 2.363 78 I HA -0.225 3.982 4.170 0.063 0.000 0.292 78 I C -1.531 174.524 176.117 -0.104 0.000 1.075 78 I CA 0.383 61.678 61.300 -0.007 0.000 1.333 78 I CB -0.186 37.814 38.000 -0.000 0.000 1.415 78 I HN -0.361 7.838 8.210 -0.019 0.000 0.502 79 D N 7.533 127.886 120.400 -0.078 0.000 2.225 79 D HA 0.137 4.692 4.640 -0.141 0.000 0.248 79 D C 0.076 176.161 176.300 -0.358 0.000 1.096 79 D CA -0.155 53.765 54.000 -0.134 0.000 0.863 79 D CB 2.234 43.025 40.800 -0.016 0.000 1.156 79 D HN -0.341 8.239 8.370 0.030 -0.191 0.450 80 L N 3.897 124.897 121.223 -0.372 0.000 2.354 80 L HA 0.008 3.773 4.340 -0.958 0.000 0.212 80 L C 0.747 177.522 176.870 -0.159 0.000 1.091 80 L CA 1.631 56.185 54.840 -0.477 0.000 0.828 80 L CB 0.240 42.080 42.059 -0.365 0.000 0.973 80 L HN 0.434 8.513 8.230 -0.251 0.000 0.461 81 D N -1.771 118.584 120.400 -0.074 0.000 2.269 81 D HA -0.200 4.445 4.640 0.008 0.000 0.208 81 D C 1.546 177.889 176.300 0.071 0.000 0.963 81 D CA 3.148 57.150 54.000 0.003 0.000 0.864 81 D CB 0.186 40.983 40.800 -0.005 0.000 0.936 81 D HN -0.166 8.145 8.370 -0.098 0.000 0.505 82 E N -1.513 118.753 120.200 0.109 0.000 2.158 82 E HA -0.158 4.275 4.350 0.138 0.000 0.191 82 E C 1.753 178.553 176.600 0.334 0.000 0.982 82 E CA 2.270 58.785 56.400 0.192 0.000 0.823 82 E CB -0.665 29.153 29.700 0.197 0.000 0.766 82 E HN -0.064 8.296 8.360 0.056 0.034 0.468 83 W N 0.576 121.925 121.300 0.082 0.000 2.342 83 W HA -0.237 4.563 4.660 0.233 0.000 0.297 83 W C 2.406 178.944 176.519 0.033 0.000 1.213 83 W CA 2.363 59.785 57.345 0.129 0.000 1.251 83 W CB -0.528 29.009 29.460 0.128 0.000 1.136 83 W HN -0.429 7.915 8.180 0.431 0.095 0.526 84 S N -3.372 112.465 115.700 0.228 0.000 2.428 84 S HA -0.194 4.286 4.470 0.017 0.000 0.230 84 S C 0.569 175.193 174.600 0.038 0.000 1.014 84 S CA 2.388 60.634 58.200 0.076 0.000 0.957 84 S CB 0.242 63.478 63.200 0.060 0.000 0.784 84 S HN -0.354 8.091 8.310 0.245 0.012 0.499 85 V N -4.831 115.133 119.914 0.083 0.000 2.887 85 V HA 0.281 4.418 4.120 0.027 0.000 0.370 85 V C -1.433 174.715 176.094 0.089 0.000 1.322 85 V CA -1.538 60.798 62.300 0.061 0.000 1.267 85 V CB -0.335 31.521 31.823 0.056 0.000 1.344 85 V HN -0.805 7.307 8.190 0.132 0.158 0.573 86 A N 0.448 123.339 122.820 0.118 0.000 2.344 86 A HA 0.342 4.743 4.320 0.135 0.000 0.307 86 A C -1.208 176.467 177.584 0.152 0.000 1.151 86 A CA -0.768 51.369 52.037 0.166 0.000 0.842 86 A CB 1.636 20.794 19.000 0.264 0.000 1.350 86 A HN -0.701 7.439 8.150 0.096 0.068 0.459 87 T N -0.009 114.622 114.554 0.129 0.000 2.799 87 T HA 0.033 4.343 4.350 -0.068 0.000 0.286 87 T C -1.462 173.265 174.700 0.044 0.000 0.973 87 T CA -0.400 61.679 62.100 -0.036 0.000 1.035 87 T CB 0.467 69.198 68.868 -0.228 0.000 0.932 87 T HN -0.045 8.277 8.240 0.137 0.000 0.469 88 F N 7.337 127.063 119.950 -0.372 0.000 2.359 88 F HA 0.235 4.659 4.527 -0.171 0.000 0.369 88 F C -1.115 174.518 175.800 -0.279 0.000 1.084 88 F CA -1.706 56.142 58.000 -0.252 0.000 1.096 88 F CB 0.686 39.589 39.000 -0.162 0.000 1.335 88 F HN 0.362 8.635 8.300 -0.045 0.000 0.457 89 Y N 3.661 123.944 120.300 -0.028 0.000 2.504 89 Y HA 0.019 4.601 4.550 0.053 0.000 0.351 89 Y C -1.155 174.756 175.900 0.018 0.000 0.988 89 Y CA -1.036 57.048 58.100 -0.027 0.000 1.239 89 Y CB -0.369 37.981 38.460 -0.183 0.000 1.128 89 Y HN 0.286 8.486 8.280 -0.133 0.000 0.525 90 L N 4.230 125.603 121.223 0.250 0.000 2.325 90 L HA 0.353 5.002 4.340 0.169 -0.208 0.284 90 L C -0.404 176.645 176.870 0.297 0.000 1.089 90 L CA -0.952 54.026 54.840 0.230 0.000 0.836 90 L CB -1.631 40.571 42.059 0.238 0.000 1.184 90 L HN 0.326 8.700 8.230 0.240 0.000 0.444 91 F N 5.241 125.160 119.950 -0.052 0.000 2.461 91 F HA 0.623 5.303 4.527 -0.047 -0.182 0.332 91 F C 0.064 175.837 175.800 -0.045 0.000 1.073 91 F CA -1.262 56.699 58.000 -0.065 0.000 1.017 91 F CB 3.498 42.407 39.000 -0.153 0.000 1.301 91 F HN 0.810 9.155 8.300 0.255 0.108 0.492 92 D N -2.420 117.992 120.400 0.021 0.000 2.666 92 D HA 0.251 4.818 4.640 -0.121 0.000 0.252 92 D C 0.258 176.598 176.300 0.066 0.000 1.143 92 D CA -1.662 52.307 54.000 -0.051 0.000 1.096 92 D CB 3.446 44.174 40.800 -0.119 0.000 1.260 92 D HN -0.259 8.043 8.370 -0.113 0.000 0.633 93 D N -1.411 118.992 120.400 0.005 0.000 2.349 93 D HA -0.058 4.783 4.640 0.335 0.000 0.224 93 D C -0.099 176.271 176.300 0.117 0.000 1.029 93 D CA 1.877 55.953 54.000 0.127 0.000 0.879 93 D CB -0.091 40.737 40.800 0.046 0.000 0.906 93 D HN 0.180 8.511 8.370 -0.065 0.000 0.528 94 A N -1.736 121.115 122.820 0.051 0.000 2.229 94 A HA 0.201 4.549 4.320 0.046 0.000 0.211 94 A C 0.290 177.895 177.584 0.036 0.000 1.193 94 A CA 0.767 52.819 52.037 0.026 0.000 0.879 94 A CB 0.893 19.876 19.000 -0.028 0.000 0.911 94 A HN -0.414 7.798 8.150 0.010 -0.055 0.492 95 G N -2.957 105.867 108.800 0.039 0.000 2.151 95 G HA2 -0.166 4.062 3.960 0.447 0.000 0.156 95 G HA3 -0.166 3.889 3.960 0.159 0.000 0.156 95 G C -1.190 173.437 174.900 -0.455 0.000 1.017 95 G CA -0.252 44.902 45.100 0.091 0.000 0.686 95 G HN -0.211 8.099 8.290 0.033 0.000 0.503 96 E N -2.613 117.202 120.200 -0.641 0.000 2.355 96 E HA 0.233 4.045 4.350 -0.896 0.000 0.261 96 E C -1.847 174.256 176.600 -0.828 0.000 0.943 96 E CA -2.604 53.343 56.400 -0.754 0.000 0.806 96 E CB 1.629 31.125 29.700 -0.340 0.000 1.286 96 E HN -0.520 7.607 8.360 -0.387 0.000 0.424 97 E N 1.084 120.967 120.200 -0.529 0.000 1.802 97 E HA 0.002 4.451 4.350 -0.224 -0.233 0.265 97 E C -1.182 175.378 176.600 -0.066 0.000 1.168 97 E CA -0.422 55.842 56.400 -0.227 0.000 1.033 97 E CB -0.908 28.754 29.700 -0.063 0.000 1.095 97 E HN 0.276 8.379 8.360 -0.427 0.000 0.436 98 N N 1.316 119.967 118.700 -0.081 0.000 2.328 98 N HA 0.180 4.856 4.740 -0.106 0.000 0.299 98 N C -0.729 174.792 175.510 0.018 0.000 1.179 98 N CA -0.981 52.004 53.050 -0.109 0.000 0.793 98 N CB 2.822 41.174 38.487 -0.226 0.000 1.366 98 N HN -0.546 7.729 8.380 -0.127 0.029 0.493 99 F N -2.684 117.282 119.950 0.027 0.000 2.627 99 F HA 0.386 4.881 4.527 -0.053 0.000 0.329 99 F C -1.118 174.656 175.800 -0.043 0.000 1.378 99 F CA -1.958 56.024 58.000 -0.030 0.000 1.134 99 F CB -1.055 37.917 39.000 -0.045 0.000 1.229 99 F HN 0.072 7.792 8.300 -0.968 0.000 0.537 100 S N 1.643 117.285 115.700 -0.096 0.000 2.596 100 S HA -0.082 4.362 4.470 -0.043 0.000 0.262 100 S C 0.956 175.579 174.600 0.038 0.000 1.218 100 S CA -0.874 57.294 58.200 -0.053 0.000 0.998 100 S CB 1.945 65.086 63.200 -0.098 0.000 1.060 100 S HN -0.607 7.839 8.310 -0.111 -0.203 0.552 101 S N -0.156 115.577 115.700 0.056 0.000 2.420 101 S HA -0.264 4.537 4.470 0.182 -0.221 0.237 101 S C -0.626 173.993 174.600 0.031 0.000 1.023 101 S CA 3.275 61.525 58.200 0.084 0.000 0.991 101 S CB 0.473 63.691 63.200 0.030 0.000 0.792 101 S HN 0.269 8.594 8.310 0.026 0.000 0.488 102 R N -1.920 118.558 120.500 -0.037 0.000 2.515 102 R HA 0.354 4.813 4.340 -0.041 -0.144 0.291 102 R C -2.144 174.039 176.300 -0.195 0.000 1.046 102 R CA -0.827 55.215 56.100 -0.096 0.000 0.914 102 R CB 2.398 32.622 30.300 -0.127 0.000 1.191 102 R HN -0.531 7.672 8.270 -0.055 0.034 0.435 103 M N 4.461 123.971 119.600 -0.151 0.000 2.326 103 M HA 0.663 5.093 4.480 -0.235 -0.091 0.306 103 M C -2.315 173.923 176.300 -0.104 0.000 1.054 103 M CA -1.062 54.150 55.300 -0.146 0.000 0.922 103 M CB 3.473 36.072 32.600 -0.003 0.000 1.632 103 M HN 0.565 8.814 8.290 -0.069 0.000 0.436 104 Y N 2.153 122.476 120.300 0.040 0.000 2.314 104 Y HA 0.008 4.622 4.550 0.106 0.000 0.334 104 Y C -0.340 175.516 175.900 -0.073 0.000 1.266 104 Y CA 0.558 58.642 58.100 -0.026 0.000 1.391 104 Y CB 1.318 39.590 38.460 -0.315 0.000 1.306 104 Y HN 0.278 8.374 8.280 -0.154 0.092 0.558 105 C N -0.284 119.114 119.300 0.164 0.000 2.250 105 C HA 0.351 4.804 4.460 -0.012 0.000 0.319 105 C C -0.856 174.108 174.990 -0.043 0.000 1.124 105 C CA -3.273 55.757 59.018 0.020 0.000 1.527 105 C CB 0.125 27.872 27.740 0.012 0.000 2.001 105 C HN 0.183 8.643 8.230 0.384 0.000 0.435 106 S N 4.548 120.085 115.700 -0.271 0.000 2.525 106 S HA 0.421 4.889 4.470 -0.003 0.000 0.290 106 S C 0.295 174.716 174.600 -0.298 0.000 1.152 106 S CA -1.465 56.505 58.200 -0.383 0.000 1.072 106 S CB 2.120 64.652 63.200 -1.113 0.000 1.027 106 S HN 0.070 8.222 8.310 -0.264 0.000 0.500 107 F N 0.999 120.892 119.950 -0.095 0.000 2.270 107 F HA 0.136 4.589 4.527 -0.123 0.000 0.295 107 F C -0.514 175.372 175.800 0.143 0.000 1.087 107 F CA 0.249 58.235 58.000 -0.023 0.000 1.365 107 F CB 0.037 39.036 39.000 -0.003 0.000 1.056 107 F HN 0.265 8.566 8.300 0.003 0.000 0.506 108 Y N -2.165 117.610 120.300 -0.874 0.000 2.457 108 Y HA 0.059 4.485 4.550 -0.206 0.000 0.341 108 Y C -2.222 173.330 175.900 -0.581 0.000 1.240 108 Y CA -3.386 54.368 58.100 -0.577 0.000 1.437 108 Y CB -1.314 36.669 38.460 -0.795 0.000 1.328 108 Y HN -0.660 6.768 8.280 -1.420 0.000 0.588 109 P HA 0.167 2.864 4.420 -2.872 0.000 0.273 109 P C -2.014 174.877 177.300 -0.682 0.000 1.250 109 P CA -1.728 60.662 63.100 -1.183 0.000 0.793 109 P CB -0.210 31.199 31.700 -0.484 0.000 1.011 110 P HA -0.085 4.548 4.420 0.356 0.000 0.215 110 P C -0.582 176.750 177.300 0.053 0.000 1.157 110 P CA 1.752 64.862 63.100 0.017 0.000 0.859 110 P CB 0.449 32.160 31.700 0.019 0.000 0.786 111 D N -6.078 114.308 120.400 -0.024 0.000 1.490 111 D HA -0.030 4.618 4.640 0.014 0.000 0.826 111 D C -0.313 175.982 176.300 -0.009 0.000 0.451 111 D CA 0.130 54.133 54.000 0.004 0.000 1.354 111 D CB -0.253 40.561 40.800 0.023 0.000 1.048 111 D HN -0.455 7.866 8.370 -0.080 0.000 0.389 112 E N 0.000 120.192 120.200 -0.013 0.000 2.725 112 E HA 0.000 4.354 4.350 0.006 0.000 0.291 112 E CA 0.000 56.401 56.400 0.001 0.000 0.976 112 E CB 0.000 29.708 29.700 0.013 0.000 0.812 112 E HN 0.000 8.348 8.360 -0.021 0.000 0.440