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 2k3x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVDLEQEFAL GGRCLAFHGP LMYEAKILKI WDPSSKMYTS IPNDKPGGSS DATA SEQUENCE QATKEIKPQK LGEDESIPEE IINGKCFFIH YQGWKSSWDE WVGYDRIRAY DATA SEQUENCE NEENIAMKKR LANLE 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 0.007 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 V N -0.978 118.939 119.914 0.006 0.000 3.158 2 V HA 0.902 5.025 4.120 0.004 0.000 0.311 2 V C -2.361 173.737 176.094 0.006 0.000 1.181 2 V CA -1.034 61.270 62.300 0.005 0.000 1.054 2 V CB 3.492 35.319 31.823 0.006 0.000 1.085 2 V HN 0.538 8.733 8.190 0.008 0.000 0.446 3 D N -0.110 120.292 120.400 0.003 0.000 2.661 3 D HA 0.309 4.948 4.640 -0.001 0.000 0.228 3 D C 0.046 176.342 176.300 -0.005 0.000 1.183 3 D CA -0.169 53.830 54.000 -0.001 0.000 0.844 3 D CB 1.750 42.548 40.800 -0.003 0.000 1.555 3 D HN -0.114 8.258 8.370 0.004 0.000 0.453 4 L N 1.800 123.013 121.223 -0.016 0.000 4.373 4 L HA -0.430 4.046 4.340 -0.049 -0.166 0.371 4 L C 0.575 177.428 176.870 -0.028 0.000 1.222 4 L CA 2.315 57.136 54.840 -0.031 0.000 2.643 4 L CB -0.837 41.206 42.059 -0.027 0.000 1.094 4 L HN 0.626 8.845 8.230 -0.017 0.000 0.692 5 E N -2.280 117.917 120.200 -0.004 0.000 2.204 5 E HA -0.270 4.086 4.350 0.011 0.000 0.194 5 E C 0.837 177.454 176.600 0.029 0.000 0.989 5 E CA 1.948 58.357 56.400 0.016 0.000 0.824 5 E CB -0.026 29.692 29.700 0.031 0.000 0.756 5 E HN 0.000 8.265 8.360 -0.000 0.095 0.477 6 Q N -2.719 117.097 119.800 0.026 0.000 2.311 6 Q HA -0.134 4.244 4.340 0.063 0.000 0.203 6 Q C 0.114 176.159 176.000 0.076 0.000 0.954 6 Q CA 1.001 56.835 55.803 0.051 0.000 0.885 6 Q CB 0.294 29.056 28.738 0.040 0.000 0.963 6 Q HN -0.111 8.139 8.270 0.014 0.028 0.471 7 E N -0.067 120.145 120.200 0.019 0.000 2.390 7 E HA -0.189 4.219 4.350 0.097 0.000 0.261 7 E C 0.175 176.770 176.600 -0.008 0.000 1.076 7 E CA 0.015 56.408 56.400 -0.012 0.000 0.905 7 E CB 0.631 30.214 29.700 -0.196 0.000 0.984 7 E HN -0.913 7.281 8.360 -0.016 0.157 0.427 8 F N 0.889 120.914 119.950 0.126 0.000 2.602 8 F HA -0.126 4.308 4.527 -0.154 0.000 0.367 8 F C -1.421 174.367 175.800 -0.021 0.000 1.126 8 F CA -0.335 57.623 58.000 -0.069 0.000 1.321 8 F CB 0.197 39.005 39.000 -0.319 0.000 1.094 8 F HN -0.642 7.955 8.300 0.496 0.000 0.594 9 A N 3.291 126.099 122.820 -0.020 0.000 2.435 9 A HA 0.167 4.396 4.320 -0.152 0.000 0.304 9 A C -1.102 176.547 177.584 0.108 0.000 1.064 9 A CA -1.603 50.412 52.037 -0.036 0.000 0.727 9 A CB 3.056 22.034 19.000 -0.037 0.000 1.284 9 A HN 0.296 8.454 8.150 0.015 0.000 0.415 10 L N 2.557 123.860 121.223 0.133 0.000 2.536 10 L HA -0.215 4.278 4.340 0.254 0.000 0.282 10 L C 0.264 177.199 176.870 0.109 0.000 1.147 10 L CA 1.427 56.374 54.840 0.178 0.000 0.936 10 L CB -0.962 41.204 42.059 0.179 0.000 1.279 10 L HN 0.363 8.641 8.230 0.079 0.000 0.461 11 G N 3.475 112.339 108.800 0.106 0.000 2.132 11 G HA2 -0.314 3.900 3.960 0.063 0.000 0.228 11 G HA3 -0.314 3.677 3.960 0.052 0.000 0.228 11 G C -0.110 174.802 174.900 0.020 0.000 1.000 11 G CA -0.560 44.576 45.100 0.059 0.000 0.693 11 G HN -0.038 8.312 8.290 0.136 0.021 0.515 12 G N -1.146 107.665 108.800 0.020 0.000 2.599 12 G HA2 0.000 3.954 3.960 -0.011 0.000 0.264 12 G HA3 0.000 3.965 3.960 0.008 0.000 0.264 12 G C -1.561 173.318 174.900 -0.034 0.000 1.200 12 G CA -1.402 43.696 45.100 -0.004 0.000 0.896 12 G HN -0.228 8.002 8.290 0.039 0.084 0.536 13 R N -2.036 118.419 120.500 -0.074 0.000 2.583 13 R HA 0.242 4.594 4.340 -0.120 -0.084 0.268 13 R C -0.242 176.084 176.300 0.044 0.000 1.101 13 R CA 0.430 56.448 56.100 -0.137 0.000 1.180 13 R CB 2.548 32.490 30.300 -0.596 0.000 1.128 13 R HN 0.157 8.416 8.270 -0.017 0.000 0.568 14 C N -5.715 113.640 119.300 0.090 0.000 3.316 14 C HA 0.628 5.201 4.460 0.171 -0.010 0.360 14 C C -2.040 173.053 174.990 0.171 0.000 1.560 14 C CA -2.504 56.583 59.018 0.115 0.000 1.229 14 C CB 3.942 31.655 27.740 -0.044 0.000 1.823 14 C HN 0.724 8.864 8.230 0.029 0.107 0.440 15 L N -1.910 119.376 121.223 0.103 0.000 2.464 15 L HA 0.336 4.759 4.340 0.138 0.000 0.266 15 L C -2.092 174.823 176.870 0.075 0.000 0.965 15 L CA -0.490 54.406 54.840 0.094 0.000 0.833 15 L CB 3.670 45.747 42.059 0.029 0.000 1.296 15 L HN 0.792 9.055 8.230 0.055 0.000 0.405 16 A N 2.261 125.170 122.820 0.149 0.000 2.335 16 A HA 0.583 5.201 4.320 0.158 -0.203 0.304 16 A C -1.897 175.872 177.584 0.308 0.000 1.118 16 A CA -1.710 50.452 52.037 0.208 0.000 0.757 16 A CB 3.111 22.194 19.000 0.139 0.000 1.188 16 A HN 0.839 9.125 8.150 0.227 0.000 0.460 17 F N 4.378 124.403 119.950 0.125 0.000 2.399 17 F HA -0.068 4.525 4.527 0.110 0.000 0.342 17 F C -0.197 175.619 175.800 0.026 0.000 1.106 17 F CA 0.819 58.874 58.000 0.091 0.000 1.196 17 F CB 1.708 40.738 39.000 0.050 0.000 1.163 17 F HN 0.552 8.949 8.300 0.347 0.111 0.547 18 H N 4.329 123.596 119.070 0.328 0.000 2.501 18 H HA 0.088 4.747 4.556 0.171 0.000 0.281 18 H C 0.307 175.737 175.328 0.170 0.000 0.988 18 H CA 0.691 56.857 56.048 0.196 0.000 1.232 18 H CB 3.544 33.395 29.762 0.148 0.000 1.455 18 H HN 0.746 9.360 8.280 0.557 0.000 0.501 19 G N -1.146 107.866 108.800 0.354 0.000 4.083 19 G HA2 -0.122 3.906 3.960 0.113 0.000 0.179 19 G HA3 -0.122 3.918 3.960 0.133 0.000 0.179 19 G C -1.545 173.475 174.900 0.200 0.000 2.061 19 G CA 0.611 45.830 45.100 0.198 0.000 1.122 19 G HN -0.103 8.462 8.290 0.460 0.000 0.350 20 P HA -0.117 4.374 4.420 0.118 0.000 0.216 20 P C -1.163 176.213 177.300 0.127 0.000 1.153 20 P CA 1.039 64.222 63.100 0.138 0.000 0.858 20 P CB 0.285 32.069 31.700 0.140 0.000 0.789 21 L N -7.863 113.402 121.223 0.069 0.000 2.485 21 L HA 0.227 4.562 4.340 -0.008 0.000 0.245 21 L C -1.690 175.000 176.870 -0.299 0.000 1.137 21 L CA -1.245 53.517 54.840 -0.130 0.000 0.954 21 L CB 3.410 45.312 42.059 -0.261 0.000 1.560 21 L HN -0.672 7.613 8.230 0.091 0.000 0.403 22 M N -1.333 117.877 119.600 -0.649 0.000 2.664 22 M HA 0.264 4.660 4.480 -0.299 -0.096 0.314 22 M C -2.200 173.687 176.300 -0.687 0.000 1.200 22 M CA -1.033 53.883 55.300 -0.640 0.000 0.916 22 M CB 2.672 34.656 32.600 -1.028 0.000 1.717 22 M HN 0.066 7.996 8.290 -0.601 0.000 0.470 23 Y N -0.269 120.213 120.300 0.304 0.000 2.477 23 Y HA 0.350 5.035 4.550 0.224 0.000 0.347 23 Y C -0.983 175.168 175.900 0.419 0.000 0.981 23 Y CA -2.555 55.768 58.100 0.372 0.000 1.033 23 Y CB 3.259 42.008 38.460 0.481 0.000 1.245 23 Y HN 0.506 8.929 8.280 0.238 0.000 0.455 24 E N 2.781 123.247 120.200 0.443 0.000 2.392 24 E HA -0.044 4.553 4.350 0.250 -0.097 0.264 24 E C -1.398 175.364 176.600 0.270 0.000 1.024 24 E CA 0.724 57.302 56.400 0.295 0.000 0.903 24 E CB 1.365 31.203 29.700 0.231 0.000 0.963 24 E HN 0.602 9.223 8.360 0.434 0.000 0.432 25 A N 4.649 127.541 122.820 0.120 0.000 2.386 25 A HA 0.597 5.041 4.320 -0.083 -0.174 0.308 25 A C -1.968 175.607 177.584 -0.016 0.000 1.128 25 A CA -2.017 49.996 52.037 -0.039 0.000 0.789 25 A CB 3.845 22.743 19.000 -0.169 0.000 1.325 25 A HN 0.919 9.043 8.150 0.136 0.107 0.437 26 K N 1.723 122.106 120.400 -0.029 0.000 2.716 26 K HA 0.332 4.758 4.320 -0.036 -0.128 0.249 26 K C -1.054 175.554 176.600 0.014 0.000 1.004 26 K CA -0.770 55.510 56.287 -0.011 0.000 0.968 26 K CB 2.516 35.022 32.500 0.010 0.000 1.214 26 K HN -0.128 8.145 8.250 -0.066 -0.063 0.476 27 I N 6.375 126.959 120.570 0.023 0.000 2.710 27 I HA -0.312 3.957 4.170 0.165 0.000 0.286 27 I C -1.419 174.794 176.117 0.159 0.000 1.181 27 I CA 2.544 63.912 61.300 0.114 0.000 1.430 27 I CB 0.044 38.078 38.000 0.056 0.000 1.367 27 I HN 0.133 8.336 8.210 -0.011 0.000 0.577 28 L N 5.719 127.085 121.223 0.239 0.000 2.511 28 L HA 0.415 4.872 4.340 0.195 0.000 0.173 28 L C -1.449 175.593 176.870 0.285 0.000 1.160 28 L CA 0.906 55.885 54.840 0.231 0.000 0.964 28 L CB 2.551 44.731 42.059 0.203 0.000 1.892 28 L HN 0.570 8.966 8.230 0.278 0.000 0.497 29 K N 1.434 122.022 120.400 0.314 0.000 2.248 29 K HA 0.364 5.010 4.320 0.291 -0.152 0.281 29 K C -1.205 175.696 176.600 0.502 0.000 1.054 29 K CA -0.541 55.917 56.287 0.286 0.000 0.903 29 K CB 1.080 33.512 32.500 -0.113 0.000 1.077 29 K HN -0.705 7.766 8.250 0.368 0.000 0.474 30 I N 2.764 123.646 120.570 0.519 0.000 2.603 30 I HA 1.068 5.667 4.170 0.427 -0.173 0.300 30 I C -2.280 174.099 176.117 0.436 0.000 1.017 30 I CA -3.014 58.560 61.300 0.457 0.000 1.098 30 I CB 4.038 42.330 38.000 0.486 0.000 1.279 30 I HN 0.923 9.302 8.210 0.462 0.108 0.437 31 W N 4.804 126.078 121.300 -0.042 0.000 2.936 31 W HA 0.518 5.172 4.660 -0.010 0.000 0.338 31 W C -2.685 173.697 176.519 -0.228 0.000 1.121 31 W CA -1.659 55.604 57.345 -0.135 0.000 1.209 31 W CB 3.947 33.179 29.460 -0.380 0.000 1.420 31 W HN 0.877 9.050 8.180 -0.010 0.000 0.516 32 D N 5.443 125.399 120.400 -0.739 0.000 2.763 32 D HA 0.444 4.865 4.640 -0.365 0.000 0.235 32 D C -1.920 173.856 176.300 -0.873 0.000 1.334 32 D CA -2.906 50.750 54.000 -0.573 0.000 0.950 32 D CB 3.581 44.204 40.800 -0.295 0.000 1.433 32 D HN -0.160 7.518 8.370 -1.154 0.000 0.580 33 P HA 0.086 4.106 4.420 -0.668 0.000 0.234 33 P C -0.115 176.994 177.300 -0.320 0.000 1.167 33 P CA 0.995 63.834 63.100 -0.436 0.000 0.763 33 P CB 0.181 31.813 31.700 -0.112 0.000 0.835 34 S N -0.828 114.705 115.700 -0.279 0.000 2.419 34 S HA -0.186 4.198 4.470 -0.142 0.000 0.233 34 S C 0.826 175.301 174.600 -0.208 0.000 1.016 34 S CA 2.967 61.053 58.200 -0.190 0.000 0.974 34 S CB 0.118 63.233 63.200 -0.143 0.000 0.786 34 S HN 0.055 8.472 8.310 -0.300 -0.288 0.492 35 S N -1.371 114.146 115.700 -0.306 0.000 2.687 35 S HA 0.180 4.531 4.470 -0.199 0.000 0.247 35 S C -0.597 173.779 174.600 -0.374 0.000 1.050 35 S CA -0.292 57.739 58.200 -0.282 0.000 1.063 35 S CB 1.246 64.295 63.200 -0.252 0.000 1.039 35 S HN -0.735 7.307 8.310 -0.413 0.021 0.580 36 K N -0.426 119.598 120.400 -0.627 0.000 3.177 36 K HA -0.392 2.782 4.320 -1.910 0.000 0.266 36 K C -1.293 174.826 176.600 -0.801 0.000 0.937 36 K CA 1.312 57.035 56.287 -0.940 0.000 0.702 36 K CB -1.897 30.475 32.500 -0.213 0.000 1.365 36 K HN -0.476 7.248 8.250 -0.673 0.122 0.466 37 M N -5.685 113.408 119.600 -0.846 0.000 2.779 37 M HA 0.299 4.917 4.480 0.230 0.000 0.277 37 M C -1.848 174.366 176.300 -0.143 0.000 1.284 37 M CA -1.061 54.095 55.300 -0.239 0.000 0.801 37 M CB 5.113 37.577 32.600 -0.228 0.000 1.712 37 M HN -1.019 6.619 8.290 -1.086 0.000 0.453 38 Y N -4.427 115.979 120.300 0.178 0.000 2.772 38 Y HA 0.833 5.646 4.550 0.265 -0.104 0.324 38 Y C -1.708 174.299 175.900 0.177 0.000 1.169 38 Y CA -2.841 55.437 58.100 0.296 0.000 1.198 38 Y CB 2.559 41.384 38.460 0.607 0.000 1.402 38 Y HN 0.104 8.100 8.280 -0.472 0.000 0.577 39 T N -5.807 108.996 114.554 0.415 0.000 2.830 39 T HA 0.321 4.893 4.350 0.132 -0.143 0.322 39 T C -1.696 173.210 174.700 0.343 0.000 1.501 39 T CA -0.822 61.426 62.100 0.247 0.000 1.036 39 T CB 2.487 71.446 68.868 0.152 0.000 1.379 39 T HN -0.104 8.547 8.240 0.685 0.000 0.493 40 S N 0.667 116.513 115.700 0.245 0.000 2.615 40 S HA 0.545 5.314 4.470 0.232 -0.160 0.269 40 S C -2.235 172.455 174.600 0.151 0.000 1.161 40 S CA -1.218 57.110 58.200 0.212 0.000 0.817 40 S CB 1.946 65.261 63.200 0.193 0.000 1.131 40 S HN 0.161 8.581 8.310 0.183 0.000 0.467 41 I N -5.489 115.160 120.570 0.131 0.000 2.802 41 I HA 0.668 5.082 4.170 0.088 -0.192 0.298 41 I C -2.034 174.132 176.117 0.082 0.000 1.176 41 I CA -3.649 57.709 61.300 0.098 0.000 1.025 41 I CB 2.136 40.192 38.000 0.093 0.000 1.243 41 I HN 0.199 8.493 8.210 0.140 0.000 0.424 42 P HA 0.294 4.745 4.420 0.052 0.000 0.253 42 P C -1.031 176.293 177.300 0.040 0.000 1.508 42 P CA -0.871 62.259 63.100 0.049 0.000 0.883 42 P CB -0.717 31.007 31.700 0.040 0.000 1.519 43 N N -0.705 118.022 118.700 0.045 0.000 2.205 43 N HA -0.296 4.461 4.740 0.028 0.000 0.186 43 N C -0.109 175.414 175.510 0.021 0.000 1.015 43 N CA 2.072 55.141 53.050 0.033 0.000 0.862 43 N CB 0.482 38.992 38.487 0.039 0.000 0.986 43 N HN -0.271 8.041 8.380 0.058 0.103 0.429 44 D N -5.270 115.145 120.400 0.025 0.000 4.040 44 D HA 0.131 4.772 4.640 0.002 0.000 0.290 44 D C -2.468 173.843 176.300 0.019 0.000 1.566 44 D CA -0.515 53.491 54.000 0.009 0.000 0.985 44 D CB 1.728 42.525 40.800 -0.006 0.000 1.379 44 D HN -0.341 8.021 8.370 0.039 0.031 0.655 45 K N -3.743 116.663 120.400 0.011 0.000 2.556 45 K HA 0.432 4.777 4.320 0.042 0.000 0.274 45 K C -1.995 174.624 176.600 0.030 0.000 0.966 45 K CA -1.901 54.400 56.287 0.023 0.000 0.865 45 K CB 1.778 34.280 32.500 0.002 0.000 1.444 45 K HN -0.245 8.001 8.250 -0.008 0.000 0.433 46 P HA -0.262 4.238 4.420 0.133 0.000 0.211 46 P C -0.055 177.280 177.300 0.058 0.000 1.179 46 P CA 1.967 65.144 63.100 0.129 0.000 0.910 46 P CB 0.495 32.337 31.700 0.236 0.000 0.785 47 G N -4.900 103.926 108.800 0.044 0.000 3.465 47 G HA2 -0.146 3.771 3.960 -0.072 0.000 0.196 47 G HA3 -0.146 3.791 3.960 -0.039 0.000 0.196 47 G C 1.705 176.657 174.900 0.088 0.000 1.170 47 G CA -0.173 44.927 45.100 0.000 0.000 0.887 47 G HN -0.571 7.760 8.290 0.068 0.000 0.444 48 G N 1.209 110.095 108.800 0.144 0.000 2.598 48 G HA2 -0.139 3.882 3.960 0.102 0.000 0.215 48 G HA3 -0.139 3.899 3.960 0.130 0.000 0.215 48 G C -0.822 174.129 174.900 0.085 0.000 1.131 48 G CA 0.766 45.936 45.100 0.116 0.000 0.785 48 G HN 0.292 9.074 8.290 0.199 -0.373 0.539 49 S N -1.386 114.361 115.700 0.080 0.000 2.595 49 S HA 0.238 4.734 4.470 0.042 0.000 0.281 49 S C -0.495 174.129 174.600 0.039 0.000 1.117 49 S CA -0.835 57.397 58.200 0.053 0.000 0.873 49 S CB 2.644 65.875 63.200 0.051 0.000 1.108 49 S HN -0.821 7.568 8.310 0.091 -0.024 0.477 50 S N 0.601 116.317 115.700 0.026 0.000 2.461 50 S HA -0.195 4.282 4.470 0.011 0.000 0.228 50 S C -0.287 174.323 174.600 0.016 0.000 1.005 50 S CA 2.028 60.238 58.200 0.017 0.000 0.942 50 S CB 0.442 63.650 63.200 0.013 0.000 0.776 50 S HN 0.481 8.806 8.310 0.025 0.000 0.514 51 Q N -3.062 116.753 119.800 0.024 0.000 2.832 51 Q HA 0.087 4.442 4.340 0.026 0.000 0.322 51 Q C -1.696 174.325 176.000 0.036 0.000 0.842 51 Q CA -0.389 55.430 55.803 0.027 0.000 0.780 51 Q CB 2.049 30.801 28.738 0.023 0.000 1.411 51 Q HN -0.624 7.631 8.270 0.028 0.031 0.490 52 A N -1.509 121.337 122.820 0.042 0.000 2.812 52 A HA 0.428 4.771 4.320 0.039 0.000 0.294 52 A C -0.397 177.220 177.584 0.054 0.000 1.014 52 A CA -0.075 51.992 52.037 0.050 0.000 1.024 52 A CB 0.466 19.508 19.000 0.069 0.000 1.162 52 A HN 0.677 8.852 8.150 0.040 0.000 0.511 53 T N -5.092 109.488 114.554 0.043 0.000 12.843 53 T HA -0.514 3.856 4.350 0.033 0.000 0.419 53 T C -0.044 174.681 174.700 0.042 0.000 1.441 53 T CA 2.099 64.223 62.100 0.041 0.000 2.372 53 T CB -1.215 67.678 68.868 0.043 0.000 2.829 53 T HN -0.014 8.160 8.240 0.037 0.088 0.722 54 K N -0.010 120.420 120.400 0.050 0.000 2.395 54 K HA 0.239 4.584 4.320 0.042 0.000 0.272 54 K C -2.235 174.400 176.600 0.057 0.000 0.984 54 K CA -1.142 55.173 56.287 0.046 0.000 0.816 54 K CB 2.809 35.331 32.500 0.037 0.000 1.504 54 K HN -0.616 7.639 8.250 0.060 0.032 0.375 55 E N 0.410 120.641 120.200 0.051 0.000 2.059 55 E HA -0.152 4.421 4.350 0.070 -0.180 0.262 55 E C -0.130 176.501 176.600 0.052 0.000 1.230 55 E CA 0.467 56.900 56.400 0.056 0.000 0.951 55 E CB -1.328 28.398 29.700 0.044 0.000 1.038 55 E HN 0.106 8.491 8.360 0.041 0.000 0.425 56 I N 4.909 125.523 120.570 0.074 0.000 2.533 56 I HA -0.149 4.056 4.170 0.058 0.000 0.284 56 I C 0.111 176.236 176.117 0.012 0.000 1.109 56 I CA 0.411 61.752 61.300 0.069 0.000 1.412 56 I CB -0.045 38.045 38.000 0.149 0.000 1.396 56 I HN -0.036 8.231 8.210 0.096 0.000 0.543 57 K N 7.184 127.572 120.400 -0.021 0.000 2.382 57 K HA 0.034 4.325 4.320 -0.049 0.000 0.275 57 K C -2.036 174.466 176.600 -0.163 0.000 1.009 57 K CA -2.709 53.539 56.287 -0.064 0.000 0.970 57 K CB -0.656 31.816 32.500 -0.048 0.000 0.934 57 K HN 0.092 8.340 8.250 -0.004 0.000 0.479 58 P HA 0.045 4.336 4.420 -0.525 -0.186 0.271 58 P C -1.326 175.798 177.300 -0.293 0.000 1.233 58 P CA -0.172 62.736 63.100 -0.321 0.000 0.764 58 P CB 0.705 32.269 31.700 -0.226 0.000 0.825 59 Q N 1.373 120.918 119.800 -0.425 0.000 2.416 59 Q HA 0.106 4.370 4.340 -0.127 0.000 0.281 59 Q C -0.732 175.207 176.000 -0.102 0.000 1.067 59 Q CA -1.606 54.073 55.803 -0.207 0.000 0.809 59 Q CB 4.867 33.533 28.738 -0.121 0.000 1.418 59 Q HN -0.078 7.700 8.270 -0.821 0.000 0.411 60 K N 0.943 121.353 120.400 0.017 0.000 2.530 60 K HA -0.163 4.232 4.320 0.125 0.000 0.280 60 K C 0.324 177.064 176.600 0.235 0.000 1.004 60 K CA 1.250 57.603 56.287 0.111 0.000 1.071 60 K CB 0.315 32.860 32.500 0.074 0.000 0.876 60 K HN 0.377 8.621 8.250 -0.008 0.000 0.487 61 L N 0.824 122.241 121.223 0.324 0.000 2.421 61 L HA 0.215 4.838 4.340 0.472 0.000 0.267 61 L C 0.254 177.237 176.870 0.189 0.000 1.036 61 L CA -1.215 53.860 54.840 0.390 0.000 0.829 61 L CB 1.955 44.337 42.059 0.538 0.000 1.437 61 L HN 0.063 8.465 8.230 0.287 0.000 0.488 62 G N -2.172 106.699 108.800 0.119 0.000 2.157 62 G HA2 -0.232 3.973 3.960 0.058 0.000 0.118 62 G HA3 -0.232 3.769 3.960 0.068 0.000 0.118 62 G C -0.083 174.833 174.900 0.027 0.000 1.032 62 G CA -0.094 45.044 45.100 0.064 0.000 0.697 62 G HN -0.071 8.458 8.290 0.093 -0.184 0.495 63 E N -0.053 120.144 120.200 -0.006 0.000 2.112 63 E HA -0.061 4.291 4.350 0.003 0.000 0.190 63 E C -0.028 176.546 176.600 -0.043 0.000 0.979 63 E CA 1.066 57.453 56.400 -0.022 0.000 0.814 63 E CB 0.784 30.461 29.700 -0.039 0.000 0.762 63 E HN 0.010 8.623 8.360 -0.036 -0.274 0.460 64 D N -4.667 115.683 120.400 -0.084 0.000 2.557 64 D HA 0.011 4.635 4.640 -0.026 0.000 0.317 64 D C -1.678 174.587 176.300 -0.059 0.000 1.403 64 D CA 0.274 54.234 54.000 -0.065 0.000 0.886 64 D CB 0.780 41.535 40.800 -0.075 0.000 1.363 64 D HN -0.343 7.950 8.370 -0.129 0.000 0.458 65 E N -3.177 116.982 120.200 -0.068 0.000 2.433 65 E HA 0.223 4.613 4.350 0.067 0.000 0.278 65 E C -2.375 174.327 176.600 0.170 0.000 0.976 65 E CA -1.160 55.246 56.400 0.012 0.000 0.793 65 E CB 2.478 31.975 29.700 -0.339 0.000 1.311 65 E HN -0.513 7.806 8.360 -0.068 0.000 0.460 66 S N -0.213 115.668 115.700 0.302 0.000 2.572 66 S HA 0.365 4.890 4.470 0.091 0.000 0.274 66 S C -1.070 173.559 174.600 0.049 0.000 1.150 66 S CA -0.757 57.531 58.200 0.147 0.000 0.944 66 S CB 2.292 65.512 63.200 0.033 0.000 1.071 66 S HN 0.347 8.874 8.310 0.362 0.000 0.479 67 I N 0.358 120.655 120.570 -0.456 0.000 2.337 67 I HA 0.272 4.068 4.170 -0.623 0.000 0.291 67 I C -1.846 174.007 176.117 -0.441 0.000 1.046 67 I CA -3.693 57.131 61.300 -0.793 0.000 1.324 67 I CB -1.281 35.715 38.000 -1.672 0.000 1.409 67 I HN 0.084 7.989 8.210 -0.509 0.000 0.494 68 P HA 0.143 4.477 4.420 -0.143 0.000 0.272 68 P C 0.743 177.935 177.300 -0.179 0.000 1.223 68 P CA -0.823 62.174 63.100 -0.172 0.000 0.784 68 P CB 0.767 32.401 31.700 -0.110 0.000 0.923 69 E N 1.122 121.256 120.200 -0.111 0.000 2.267 69 E HA -0.486 3.822 4.350 -0.071 0.000 0.197 69 E C 2.143 178.706 176.600 -0.061 0.000 0.998 69 E CA 3.508 59.864 56.400 -0.072 0.000 0.830 69 E CB -0.404 29.273 29.700 -0.038 0.000 0.751 69 E HN 0.462 8.768 8.360 -0.090 0.000 0.491 70 E N -0.611 119.548 120.200 -0.067 0.000 2.097 70 E HA -0.229 4.101 4.350 -0.034 0.000 0.196 70 E C 1.220 177.789 176.600 -0.052 0.000 1.000 70 E CA 2.427 58.797 56.400 -0.051 0.000 0.804 70 E CB -0.216 29.453 29.700 -0.053 0.000 0.740 70 E HN 0.165 8.434 8.360 -0.076 0.046 0.454 71 I N -9.149 111.363 120.570 -0.096 0.000 3.526 71 I HA 0.094 4.238 4.170 -0.043 0.000 0.294 71 I C 1.706 177.764 176.117 -0.099 0.000 1.229 71 I CA 1.174 62.414 61.300 -0.100 0.000 1.408 71 I CB 1.111 39.023 38.000 -0.147 0.000 1.127 71 I HN -0.494 7.620 8.210 -0.137 0.015 0.439 72 I N 2.109 122.603 120.570 -0.127 0.000 2.248 72 I HA -0.494 3.614 4.170 -0.104 0.000 0.248 72 I C 1.723 177.975 176.117 0.224 0.000 1.107 72 I CA 3.935 65.245 61.300 0.018 0.000 1.373 72 I CB -0.153 37.848 38.000 0.001 0.000 1.055 72 I HN -0.273 7.836 8.210 -0.167 0.000 0.418 73 N N -2.260 116.495 118.700 0.092 0.000 2.626 73 N HA -0.134 4.646 4.740 0.067 0.000 0.193 73 N C -0.055 175.490 175.510 0.058 0.000 1.213 73 N CA 0.806 53.895 53.050 0.066 0.000 0.914 73 N CB -0.276 38.231 38.487 0.034 0.000 0.994 73 N HN -0.179 8.186 8.380 0.038 0.037 0.447 74 G N -1.472 107.376 108.800 0.079 0.000 2.727 74 G HA2 -0.001 3.985 3.960 0.043 0.000 0.289 74 G HA3 -0.001 4.011 3.960 0.088 0.000 0.289 74 G C -1.827 173.110 174.900 0.061 0.000 1.418 74 G CA -0.813 44.327 45.100 0.068 0.000 0.818 74 G HN -0.738 7.474 8.290 0.112 0.145 0.486 75 K N -0.079 120.323 120.400 0.003 0.000 2.504 75 K HA 0.026 4.426 4.320 -0.227 -0.216 0.278 75 K C -0.543 175.812 176.600 -0.408 0.000 1.025 75 K CA 1.032 57.190 56.287 -0.215 0.000 1.093 75 K CB -0.225 32.165 32.500 -0.184 0.000 0.873 75 K HN 0.127 8.411 8.250 0.057 0.000 0.483 76 C N 1.799 120.764 119.300 -0.558 0.000 2.614 76 C HA 0.632 4.932 4.460 -0.522 -0.153 0.320 76 C C -1.454 173.004 174.990 -0.887 0.000 1.200 76 C CA -1.398 57.259 59.018 -0.603 0.000 1.700 76 C CB 3.717 31.170 27.740 -0.478 0.000 2.275 76 C HN 0.181 8.068 8.230 -0.399 0.104 0.492 77 F N -0.535 119.563 119.950 0.246 0.000 2.612 77 F HA 0.477 5.394 4.527 0.382 -0.161 0.332 77 F C -0.704 175.304 175.800 0.346 0.000 1.167 77 F CA -1.928 56.245 58.000 0.288 0.000 0.970 77 F CB 2.394 41.445 39.000 0.085 0.000 1.234 77 F HN 0.924 9.206 8.300 -0.030 0.000 0.453 78 F N 6.316 126.457 119.950 0.319 0.000 2.494 78 F HA 0.008 4.586 4.527 -0.141 -0.135 0.369 78 F C -2.206 173.587 175.800 -0.011 0.000 1.098 78 F CA 0.394 58.326 58.000 -0.114 0.000 1.154 78 F CB 0.303 38.886 39.000 -0.694 0.000 1.103 78 F HN 0.807 9.408 8.300 0.679 0.105 0.549 79 I N 0.489 120.869 120.570 -0.316 0.000 2.646 79 I HA 0.777 5.121 4.170 -0.079 -0.221 0.299 79 I C -1.881 174.046 176.117 -0.317 0.000 1.036 79 I CA -2.701 58.460 61.300 -0.232 0.000 1.074 79 I CB 3.989 41.838 38.000 -0.252 0.000 1.258 79 I HN 0.776 8.631 8.210 -0.416 0.106 0.430 80 H N 4.848 123.797 119.070 -0.202 0.000 2.723 80 H HA 0.179 4.791 4.556 -0.106 -0.120 0.294 80 H C -1.013 174.320 175.328 0.007 0.000 1.079 80 H CA -0.966 55.026 56.048 -0.093 0.000 1.411 80 H CB 1.400 31.135 29.762 -0.045 0.000 1.439 80 H HN -0.101 8.097 8.280 0.026 0.097 0.474 81 Y N 8.502 128.682 120.300 -0.199 0.000 2.584 81 Y HA 0.173 5.024 4.550 0.168 -0.200 0.351 81 Y C -0.010 175.876 175.900 -0.023 0.000 1.030 81 Y CA 0.923 59.053 58.100 0.049 0.000 1.332 81 Y CB -0.906 37.723 38.460 0.282 0.000 1.148 81 Y HN 0.101 8.260 8.280 -0.202 0.000 0.528 82 Q N 4.948 124.928 119.800 0.300 0.000 2.417 82 Q HA -0.111 4.402 4.340 0.289 0.000 0.241 82 Q C 1.102 177.092 176.000 -0.016 0.000 1.008 82 Q CA 0.627 56.550 55.803 0.201 0.000 0.901 82 Q CB 0.877 29.705 28.738 0.151 0.000 1.259 82 Q HN 0.298 8.654 8.270 0.325 0.108 0.489 83 G N -0.660 108.033 108.800 -0.179 0.000 2.168 83 G HA2 -0.249 3.463 3.960 -0.412 0.000 0.263 83 G HA3 -0.249 3.301 3.960 -0.683 0.000 0.263 83 G C -1.133 173.246 174.900 -0.869 0.000 0.977 83 G CA 0.451 45.230 45.100 -0.536 0.000 0.659 83 G HN 0.542 8.789 8.290 -0.072 0.000 0.533 84 W N -2.740 118.311 121.300 -0.414 0.000 3.032 84 W HA 0.156 4.421 4.660 -0.658 0.000 0.341 84 W C -1.630 174.613 176.519 -0.460 0.000 1.202 84 W CA -2.151 54.776 57.345 -0.696 0.000 1.132 84 W CB 1.897 30.509 29.460 -1.413 0.000 1.465 84 W HN -0.872 7.165 8.180 -0.134 0.062 0.576 85 K N 0.084 120.393 120.400 -0.152 0.000 2.485 85 K HA -0.040 4.293 4.320 0.021 0.000 0.277 85 K C 1.538 178.151 176.600 0.022 0.000 0.990 85 K CA 0.411 56.688 56.287 -0.017 0.000 0.994 85 K CB 0.008 32.538 32.500 0.050 0.000 0.906 85 K HN 0.153 8.249 8.250 -0.257 0.000 0.488 86 S N 4.484 120.257 115.700 0.121 0.000 2.493 86 S HA -0.298 4.204 4.470 0.054 0.000 0.243 86 S C 1.551 176.226 174.600 0.125 0.000 0.991 86 S CA 2.486 60.793 58.200 0.179 0.000 0.957 86 S CB -0.062 63.315 63.200 0.294 0.000 0.756 86 S HN 0.577 8.973 8.310 0.143 0.000 0.521 87 S N 1.352 117.144 115.700 0.154 0.000 2.440 87 S HA -0.215 4.320 4.470 0.108 0.000 0.238 87 S C 0.249 174.957 174.600 0.180 0.000 1.010 87 S CA 2.074 60.369 58.200 0.158 0.000 0.972 87 S CB -0.353 62.950 63.200 0.171 0.000 0.774 87 S HN -0.073 8.282 8.310 0.151 0.045 0.501 88 W N -1.032 120.200 121.300 -0.113 0.000 3.377 88 W HA -0.087 4.516 4.660 -0.096 0.000 0.277 88 W C -0.708 175.709 176.519 -0.169 0.000 1.311 88 W CA -0.409 56.866 57.345 -0.116 0.000 1.703 88 W CB -0.654 28.729 29.460 -0.129 0.000 1.095 88 W HN -0.384 7.879 8.180 0.393 0.153 0.715 89 D N -0.016 120.327 120.400 -0.095 0.000 2.357 89 D HA -0.060 4.479 4.640 -0.525 -0.214 0.265 89 D C -0.310 175.527 176.300 -0.773 0.000 1.334 89 D CA 1.470 55.182 54.000 -0.480 0.000 0.984 89 D CB -0.746 39.873 40.800 -0.301 0.000 1.077 89 D HN -0.574 7.621 8.370 -0.009 0.170 0.514 90 E N 4.881 124.626 120.200 -0.760 0.000 2.356 90 E HA 0.207 4.422 4.350 -0.225 0.000 0.275 90 E C -1.447 175.018 176.600 -0.225 0.000 0.904 90 E CA -2.166 54.022 56.400 -0.353 0.000 0.757 90 E CB 3.744 33.426 29.700 -0.031 0.000 1.232 90 E HN -0.213 7.810 8.360 -0.561 0.000 0.442 91 W N 1.485 122.818 121.300 0.056 0.000 2.237 91 W HA 0.446 5.266 4.660 0.019 -0.149 0.335 91 W C -0.024 176.467 176.519 -0.046 0.000 1.230 91 W CA -0.701 56.656 57.345 0.020 0.000 1.253 91 W CB 0.504 29.956 29.460 -0.013 0.000 1.129 91 W HN 0.352 8.710 8.180 0.297 0.000 0.590 92 V N -7.101 112.933 119.914 0.201 0.000 3.078 92 V HA 0.508 4.661 4.120 0.055 0.000 0.311 92 V C -1.089 175.029 176.094 0.039 0.000 1.138 92 V CA -3.106 59.245 62.300 0.084 0.000 1.007 92 V CB 3.263 35.122 31.823 0.060 0.000 1.045 92 V HN 0.177 8.520 8.190 0.254 0.000 0.432 93 G N -0.873 107.928 108.800 0.002 0.000 2.511 93 G HA2 0.231 4.329 3.960 -0.047 0.000 0.316 93 G HA3 0.231 4.195 3.960 0.007 0.000 0.316 93 G C -0.383 174.553 174.900 0.061 0.000 1.210 93 G CA -1.194 43.911 45.100 0.008 0.000 0.969 93 G HN -0.439 7.855 8.290 0.007 0.000 0.492 94 Y N 0.211 120.601 120.300 0.150 0.000 2.465 94 Y HA -0.237 4.608 4.550 0.233 -0.154 0.289 94 Y C 0.695 176.667 175.900 0.119 0.000 1.150 94 Y CA 2.955 61.161 58.100 0.178 0.000 1.293 94 Y CB 0.050 38.614 38.460 0.173 0.000 0.977 94 Y HN -0.154 8.285 8.280 0.265 0.000 0.556 95 D N -3.289 117.229 120.400 0.197 0.000 2.228 95 D HA -0.243 4.474 4.640 0.127 0.000 0.203 95 D C 0.853 177.212 176.300 0.099 0.000 0.988 95 D CA 2.034 56.106 54.000 0.121 0.000 0.864 95 D CB 0.140 40.979 40.800 0.066 0.000 0.928 95 D HN -0.012 8.420 8.370 0.178 0.045 0.469 96 R N -4.614 115.942 120.500 0.094 0.000 2.412 96 R HA 0.212 4.633 4.340 0.135 0.000 0.212 96 R C -0.862 175.516 176.300 0.130 0.000 0.878 96 R CA 0.134 56.300 56.100 0.110 0.000 1.022 96 R CB 3.009 33.348 30.300 0.064 0.000 1.265 96 R HN -0.245 7.921 8.270 0.082 0.153 0.620 97 I N -0.935 119.652 120.570 0.029 0.000 2.707 97 I HA 0.852 5.254 4.170 0.039 -0.209 0.309 97 I C -1.810 174.219 176.117 -0.147 0.000 1.001 97 I CA -2.492 58.775 61.300 -0.056 0.000 1.129 97 I CB 3.187 41.117 38.000 -0.117 0.000 1.308 97 I HN -0.094 8.111 8.210 -0.008 0.000 0.466 98 R N 1.646 122.117 120.500 -0.050 0.000 2.774 98 R HA 0.386 4.803 4.340 0.128 0.000 0.272 98 R C -1.934 174.382 176.300 0.028 0.000 1.000 98 R CA -1.813 54.325 56.100 0.063 0.000 0.906 98 R CB 5.089 35.502 30.300 0.188 0.000 1.227 98 R HN 0.581 8.847 8.270 -0.007 0.000 0.468 99 A N -0.254 122.621 122.820 0.093 0.000 2.310 99 A HA 0.123 4.576 4.320 0.039 -0.110 0.260 99 A C -0.890 176.780 177.584 0.144 0.000 1.112 99 A CA -0.702 51.388 52.037 0.089 0.000 0.804 99 A CB 0.995 20.054 19.000 0.098 0.000 1.081 99 A HN 0.364 8.629 8.150 0.193 0.000 0.499 100 Y N 0.152 120.452 120.300 -0.000 0.000 2.496 100 Y HA -0.206 4.347 4.550 0.006 0.000 0.334 100 Y C -0.989 174.919 175.900 0.012 0.000 1.080 100 Y CA 2.246 60.349 58.100 0.005 0.000 1.355 100 Y CB 0.114 38.573 38.460 -0.001 0.000 1.193 100 Y HN -0.062 8.306 8.280 0.248 0.061 0.523 101 N N 3.852 122.442 118.700 -0.182 0.000 3.046 101 N HA -0.046 4.646 4.740 -0.079 0.000 0.243 101 N C -1.058 174.335 175.510 -0.195 0.000 1.452 101 N CA -0.438 52.538 53.050 -0.125 0.000 0.882 101 N CB 1.846 40.317 38.487 -0.028 0.000 1.425 101 N HN -0.621 7.525 8.380 -0.391 0.000 0.517 102 E N -0.303 119.828 120.200 -0.116 0.000 2.153 102 E HA -0.368 3.897 4.350 -0.141 0.000 0.194 102 E C 1.264 177.815 176.600 -0.082 0.000 0.988 102 E CA 3.241 59.579 56.400 -0.103 0.000 0.811 102 E CB -0.209 29.459 29.700 -0.053 0.000 0.746 102 E HN 0.499 8.817 8.360 -0.071 0.000 0.466 103 E N -1.040 119.128 120.200 -0.052 0.000 2.106 103 E HA -0.290 4.051 4.350 -0.016 0.000 0.192 103 E C 2.257 178.841 176.600 -0.027 0.000 0.984 103 E CA 2.978 59.365 56.400 -0.022 0.000 0.806 103 E CB -0.360 29.342 29.700 0.004 0.000 0.750 103 E HN -0.366 8.076 8.360 -0.046 -0.109 0.458 104 N N -1.240 117.423 118.700 -0.062 0.000 2.446 104 N HA -0.112 4.621 4.740 -0.010 0.000 0.179 104 N C 2.040 177.465 175.510 -0.142 0.000 1.054 104 N CA 1.873 54.881 53.050 -0.071 0.000 0.905 104 N CB -0.062 38.386 38.487 -0.066 0.000 0.973 104 N HN -0.379 8.030 8.380 -0.089 -0.082 0.448 105 I N 0.916 121.371 120.570 -0.191 0.000 2.716 105 I HA -0.190 3.864 4.170 -0.193 0.000 0.259 105 I C 1.013 177.071 176.117 -0.097 0.000 1.172 105 I CA -0.344 60.844 61.300 -0.187 0.000 1.478 105 I CB -1.532 36.316 38.000 -0.254 0.000 1.104 105 I HN 0.144 8.117 8.210 -0.205 0.114 0.439 106 A N 2.127 124.907 122.820 -0.066 0.000 1.898 106 A HA -0.318 3.985 4.320 -0.028 0.000 0.216 106 A C 1.764 179.340 177.584 -0.012 0.000 1.181 106 A CA 3.554 55.573 52.037 -0.029 0.000 0.620 106 A CB -0.631 18.360 19.000 -0.014 0.000 0.819 106 A HN 0.374 8.284 8.150 -0.072 0.197 0.442 107 M N -1.814 117.783 119.600 -0.005 0.000 2.086 107 M HA -0.382 4.135 4.480 0.062 0.000 0.261 107 M C 1.613 177.880 176.300 -0.055 0.000 1.067 107 M CA 3.660 58.972 55.300 0.019 0.000 1.116 107 M CB -0.053 32.603 32.600 0.093 0.000 1.348 107 M HN -0.121 8.162 8.290 -0.012 0.000 0.407 108 K N 0.174 120.514 120.400 -0.101 0.000 2.009 108 K HA -0.356 3.867 4.320 -0.162 0.000 0.210 108 K C 1.943 178.506 176.600 -0.060 0.000 1.049 108 K CA 3.178 59.400 56.287 -0.109 0.000 0.929 108 K CB -0.406 32.038 32.500 -0.092 0.000 0.714 108 K HN 0.075 8.085 8.250 -0.106 0.177 0.440 109 K N -1.914 118.461 120.400 -0.042 0.000 2.097 109 K HA -0.270 4.038 4.320 -0.020 0.000 0.205 109 K C 2.455 179.050 176.600 -0.010 0.000 1.050 109 K CA 3.006 59.280 56.287 -0.022 0.000 0.938 109 K CB -0.404 32.084 32.500 -0.020 0.000 0.718 109 K HN 0.249 8.356 8.250 -0.051 0.112 0.442 110 R N 0.535 121.033 120.500 -0.002 0.000 2.096 110 R HA -0.252 4.097 4.340 0.014 0.000 0.235 110 R C 1.941 178.254 176.300 0.021 0.000 1.127 110 R CA 2.674 58.783 56.100 0.015 0.000 0.968 110 R CB -0.417 29.901 30.300 0.030 0.000 0.861 110 R HN -0.333 7.933 8.270 -0.007 0.000 0.440 111 L N -2.136 119.092 121.223 0.009 0.000 2.044 111 L HA -0.227 4.139 4.340 0.043 0.000 0.205 111 L C 2.285 179.157 176.870 0.003 0.000 1.075 111 L CA 2.685 57.530 54.840 0.008 0.000 0.747 111 L CB 0.001 42.023 42.059 -0.061 0.000 0.903 111 L HN -0.107 8.036 8.230 -0.009 0.082 0.435 112 A N -1.826 120.988 122.820 -0.010 0.000 2.024 112 A HA -0.329 3.998 4.320 0.012 0.000 0.220 112 A C 1.783 179.373 177.584 0.009 0.000 1.164 112 A CA 2.794 54.833 52.037 0.002 0.000 0.643 112 A CB -0.735 18.262 19.000 -0.005 0.000 0.806 112 A HN 0.688 8.713 8.150 -0.026 0.109 0.451 113 N N -1.669 117.037 118.700 0.009 0.000 2.289 113 N HA -0.193 4.552 4.740 0.009 0.000 0.184 113 N C 1.430 176.951 175.510 0.019 0.000 1.016 113 N CA 2.485 55.543 53.050 0.012 0.000 0.872 113 N CB 0.081 38.575 38.487 0.012 0.000 0.973 113 N HN -0.452 7.913 8.380 0.007 0.020 0.433 114 L N -2.403 118.836 121.223 0.027 0.000 2.446 114 L HA 0.090 4.449 4.340 0.031 0.000 0.219 114 L C 0.289 177.183 176.870 0.040 0.000 1.116 114 L CA 0.358 55.219 54.840 0.035 0.000 0.844 114 L CB 0.842 42.928 42.059 0.045 0.000 0.970 114 L HN 0.051 8.121 8.230 0.026 0.175 0.457 115 E N 0.000 120.224 120.200 0.040 0.000 2.725 115 E HA 0.000 4.392 4.350 0.070 0.000 0.291 115 E CA 0.000 56.430 56.400 0.050 0.000 0.976 115 E CB 0.000 29.730 29.700 0.049 0.000 0.812 115 E HN 0.000 8.216 8.360 0.033 0.164 0.440