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 1q27_6_A DATA FIRST_RESID 1 DATA SEQUENCE MGGVSDERLD LVNERDEVVG QILRTDPALR WERVRVVNAF LRNSQGQLWI DATA SEQUENCE PRRSPSKSLF PNALDVSVGG AVQSGETYEE AFRREAREEL NVEIDALSWR DATA SEQUENCE PLASFSPFQT TLSSFMCVYE LRSDATPIFN PNDISGGEWL TPEHLLARIA DATA SEQUENCE AGEAAKGDLA ELVRRCYREE E 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 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 G N -0.663 108.133 108.800 -0.006 0.000 2.548 2 G HA2 0.125 4.083 3.960 -0.005 0.000 0.301 2 G HA3 0.125 4.083 3.960 -0.004 0.000 0.301 2 G C -1.403 173.494 174.900 -0.005 0.000 1.349 2 G CA 0.012 45.110 45.100 -0.005 0.000 0.792 2 G HN 0.006 8.292 8.290 -0.007 0.000 0.481 3 G N -1.482 107.316 108.800 -0.003 0.000 2.650 3 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.686 3 G HA3 -0.117 3.841 3.960 -0.004 0.000 0.686 3 G C -1.727 173.172 174.900 -0.002 0.000 1.205 3 G CA -0.635 44.464 45.100 -0.003 0.000 0.781 3 G HN -0.266 8.023 8.290 -0.002 0.000 0.648 4 V N -0.960 118.953 119.914 -0.000 0.000 2.851 4 V HA 0.377 4.498 4.120 0.001 0.000 0.307 4 V C -1.843 174.252 176.094 0.003 0.000 1.129 4 V CA 0.181 62.482 62.300 0.002 0.000 0.932 4 V CB 2.483 34.308 31.823 0.004 0.000 1.024 4 V HN -0.037 8.153 8.190 -0.000 0.000 0.426 5 S N 5.678 121.380 115.700 0.003 0.000 2.582 5 S HA 0.112 4.585 4.470 0.006 0.000 0.287 5 S C -0.909 173.695 174.600 0.008 0.000 1.146 5 S CA -0.386 57.817 58.200 0.005 0.000 0.941 5 S CB 0.669 63.871 63.200 0.004 0.000 1.115 5 S HN 0.006 8.317 8.310 0.003 0.000 0.458 6 D N 7.570 127.976 120.400 0.010 0.000 2.934 6 D HA 0.042 4.688 4.640 0.009 0.000 0.237 6 D C -1.466 174.846 176.300 0.019 0.000 1.158 6 D CA -0.308 53.700 54.000 0.012 0.000 0.971 6 D CB -1.050 39.757 40.800 0.011 0.000 1.123 6 D HN 0.364 8.740 8.370 0.011 0.000 0.467 7 E N -2.848 117.364 120.200 0.019 0.000 7.817 7 E HA -0.383 3.979 4.350 0.021 0.000 0.465 7 E C -2.008 174.612 176.600 0.033 0.000 0.577 7 E CA 1.688 58.105 56.400 0.028 0.000 1.011 7 E CB 0.172 29.898 29.700 0.045 0.000 0.978 7 E HN -0.242 8.048 8.360 0.013 0.077 0.274 8 R N -0.287 120.228 120.500 0.026 0.000 2.833 8 R HA 0.205 4.565 4.340 0.034 0.000 0.259 8 R C -2.568 173.732 176.300 -0.001 0.000 1.047 8 R CA -0.102 56.009 56.100 0.019 0.000 0.916 8 R CB 3.192 33.499 30.300 0.012 0.000 1.259 8 R HN 0.125 8.407 8.270 0.020 0.000 0.482 9 L N 3.573 124.788 121.223 -0.014 0.000 2.341 9 L HA 0.472 4.787 4.340 -0.040 0.000 0.278 9 L C -2.354 174.492 176.870 -0.040 0.000 1.005 9 L CA -0.865 53.951 54.840 -0.040 0.000 0.818 9 L CB 3.724 45.740 42.059 -0.071 0.000 1.259 9 L HN 0.641 8.868 8.230 -0.006 0.000 0.418 10 D N 3.692 124.067 120.400 -0.041 0.000 2.278 10 D HA 0.393 5.124 4.640 -0.032 -0.110 0.245 10 D C -1.298 174.976 176.300 -0.043 0.000 1.052 10 D CA -0.556 53.423 54.000 -0.036 0.000 0.834 10 D CB 1.811 42.595 40.800 -0.027 0.000 1.194 10 D HN 0.268 8.612 8.370 -0.043 0.000 0.481 11 L N 2.857 124.056 121.223 -0.041 0.000 2.305 11 L HA 0.486 4.797 4.340 -0.049 0.000 0.284 11 L C -1.754 175.096 176.870 -0.034 0.000 1.013 11 L CA -1.157 53.657 54.840 -0.043 0.000 0.819 11 L CB 1.409 43.439 42.059 -0.049 0.000 1.227 11 L HN 0.357 8.565 8.230 -0.036 0.000 0.417 12 V N 4.104 123.998 119.914 -0.032 0.000 2.628 12 V HA 0.186 4.502 4.120 -0.023 -0.210 0.306 12 V C -0.120 175.959 176.094 -0.025 0.000 1.045 12 V CA -2.495 59.789 62.300 -0.025 0.000 0.905 12 V CB 3.205 35.015 31.823 -0.022 0.000 0.997 12 V HN 0.195 8.364 8.190 -0.036 0.000 0.436 13 N N 8.843 127.531 118.700 -0.021 0.000 2.002 13 N HA -0.224 4.503 4.740 -0.021 0.000 0.199 13 N C 0.143 175.642 175.510 -0.019 0.000 1.067 13 N CA 2.663 55.701 53.050 -0.019 0.000 0.870 13 N CB 0.490 38.968 38.487 -0.016 0.000 1.073 13 N HN 0.119 8.488 8.380 -0.019 0.000 0.432 14 E N -4.330 115.860 120.200 -0.016 0.000 3.733 14 E HA 0.200 4.540 4.350 -0.016 0.000 0.172 14 E C -1.347 175.246 176.600 -0.012 0.000 1.032 14 E CA -0.025 56.366 56.400 -0.015 0.000 1.532 14 E CB 0.501 30.193 29.700 -0.014 0.000 1.149 14 E HN -0.134 8.217 8.360 -0.015 0.000 0.373 15 R N -0.338 120.154 120.500 -0.012 0.000 5.601 15 R HA 0.064 4.399 4.340 -0.009 0.000 0.052 15 R C -1.082 175.212 176.300 -0.010 0.000 0.760 15 R CA 0.209 56.303 56.100 -0.010 0.000 1.372 15 R CB 0.907 31.202 30.300 -0.008 0.000 1.166 15 R HN -0.137 8.124 8.270 -0.014 0.000 0.408 16 D N -0.715 119.679 120.400 -0.010 0.000 2.848 16 D HA 0.093 4.727 4.640 -0.011 0.000 0.303 16 D C -1.729 174.565 176.300 -0.010 0.000 1.665 16 D CA 0.366 54.360 54.000 -0.010 0.000 0.807 16 D CB 0.983 41.778 40.800 -0.008 0.000 1.288 16 D HN -0.126 8.238 8.370 -0.010 0.000 0.441 17 E N 0.686 120.879 120.200 -0.011 0.000 2.267 17 E HA 0.284 4.627 4.350 -0.010 0.000 0.241 17 E C -1.166 175.425 176.600 -0.014 0.000 0.950 17 E CA -1.305 55.088 56.400 -0.011 0.000 0.776 17 E CB 1.045 30.738 29.700 -0.010 0.000 1.207 17 E HN -0.105 8.247 8.360 -0.012 0.000 0.436 18 V N 6.142 126.047 119.914 -0.014 0.000 2.452 18 V HA -0.353 3.900 4.120 -0.020 -0.144 0.286 18 V C 0.626 176.710 176.094 -0.017 0.000 0.995 18 V CA 1.556 63.846 62.300 -0.017 0.000 1.116 18 V CB -0.562 31.251 31.823 -0.016 0.000 0.954 18 V HN 0.482 8.665 8.190 -0.013 0.000 0.473 19 V N 5.218 125.121 119.914 -0.020 0.000 2.358 19 V HA -0.123 3.987 4.120 -0.016 0.000 0.246 19 V C 0.043 176.126 176.094 -0.019 0.000 1.047 19 V CA 1.217 63.506 62.300 -0.019 0.000 1.035 19 V CB 0.523 32.333 31.823 -0.022 0.000 0.658 19 V HN 0.388 8.475 8.190 -0.022 0.089 0.452 20 G N -3.441 105.346 108.800 -0.023 0.000 2.623 20 G HA2 0.146 4.096 3.960 -0.017 0.000 0.290 20 G HA3 0.146 4.092 3.960 -0.024 0.000 0.290 20 G C -2.975 171.910 174.900 -0.025 0.000 1.437 20 G CA -0.105 44.982 45.100 -0.022 0.000 0.798 20 G HN -0.725 7.550 8.290 -0.026 0.000 0.488 21 Q N -0.729 119.059 119.800 -0.021 0.000 2.342 21 Q HA 0.446 4.771 4.340 -0.025 0.000 0.267 21 Q C -0.937 175.049 176.000 -0.022 0.000 1.038 21 Q CA -1.322 54.469 55.803 -0.020 0.000 0.832 21 Q CB 3.342 32.074 28.738 -0.011 0.000 1.323 21 Q HN 0.085 8.344 8.270 -0.017 0.000 0.448 22 I N 3.894 124.448 120.570 -0.027 0.000 2.447 22 I HA 0.209 4.365 4.170 -0.023 0.000 0.287 22 I C -2.037 174.079 176.117 -0.001 0.000 1.023 22 I CA -2.021 59.261 61.300 -0.030 0.000 1.083 22 I CB 1.717 39.672 38.000 -0.075 0.000 1.245 22 I HN 0.861 9.054 8.210 -0.028 0.000 0.434 23 L N 6.842 128.083 121.223 0.030 0.000 2.262 23 L HA 0.381 4.754 4.340 0.056 0.000 0.288 23 L C 0.668 177.624 176.870 0.143 0.000 1.035 23 L CA -1.429 53.450 54.840 0.066 0.000 0.820 23 L CB 0.330 42.423 42.059 0.056 0.000 1.204 23 L HN 0.523 8.770 8.230 0.027 0.000 0.424 24 R N 4.182 124.797 120.500 0.191 0.000 2.115 24 R HA -0.213 4.503 4.340 0.627 0.000 0.230 24 R C 1.213 177.674 176.300 0.267 0.000 1.111 24 R CA 2.414 58.754 56.100 0.399 0.000 0.976 24 R CB -0.309 30.237 30.300 0.409 0.000 0.870 24 R HN 0.443 8.795 8.270 0.136 0.000 0.445 25 T N -6.292 108.341 114.554 0.131 0.000 2.915 25 T HA -0.182 4.178 4.350 0.016 0.000 0.269 25 T C 0.490 175.226 174.700 0.059 0.000 1.071 25 T CA 1.789 63.923 62.100 0.056 0.000 1.132 25 T CB -0.179 68.710 68.868 0.034 0.000 0.878 25 T HN -0.067 8.226 8.240 0.117 0.017 0.479 26 D N 1.394 121.853 120.400 0.099 0.000 2.255 26 D HA 0.248 4.923 4.640 0.058 0.000 0.249 26 D C -1.530 174.854 176.300 0.139 0.000 1.078 26 D CA -2.917 51.136 54.000 0.089 0.000 0.896 26 D CB 2.173 43.017 40.800 0.073 0.000 1.194 26 D HN -0.797 7.505 8.370 0.118 0.139 0.429 27 P HA 0.144 4.681 4.420 0.195 0.000 0.244 27 P C -1.225 176.153 177.300 0.130 0.000 1.632 27 P CA -0.799 62.379 63.100 0.130 0.000 0.944 27 P CB -0.280 31.458 31.700 0.064 0.000 1.569 28 A N 0.292 123.183 122.820 0.119 0.000 1.861 28 A HA 0.027 4.386 4.320 0.064 0.000 0.212 28 A C 0.368 177.993 177.584 0.068 0.000 1.199 28 A CA 0.818 52.901 52.037 0.076 0.000 0.613 28 A CB 0.168 19.198 19.000 0.050 0.000 0.846 28 A HN 0.194 8.313 8.150 0.129 0.109 0.446 29 L N -3.391 117.869 121.223 0.062 0.000 2.479 29 L HA 0.005 4.319 4.340 -0.043 0.000 0.270 29 L C -0.365 176.505 176.870 0.000 0.000 1.236 29 L CA 0.133 54.955 54.840 -0.031 0.000 0.823 29 L CB 0.325 42.283 42.059 -0.168 0.000 1.098 29 L HN -0.357 7.928 8.230 0.091 0.000 0.500 30 R N 0.785 121.243 120.500 -0.070 0.000 2.408 30 R HA 0.029 4.411 4.340 0.071 0.000 0.308 30 R C -0.831 175.444 176.300 -0.043 0.000 1.210 30 R CA 0.254 56.348 56.100 -0.009 0.000 1.115 30 R CB -0.675 29.615 30.300 -0.017 0.000 1.127 30 R HN 0.259 8.461 8.270 -0.113 0.000 0.523 31 W N 4.909 126.212 121.300 0.005 0.000 2.585 31 W HA -0.182 4.482 4.660 0.007 0.000 0.337 31 W C -0.445 176.080 176.519 0.010 0.000 1.226 31 W CA 1.337 58.687 57.345 0.008 0.000 1.463 31 W CB -0.567 28.898 29.460 0.008 0.000 1.458 31 W HN 0.179 8.567 8.180 0.347 0.000 0.458 32 E N 1.586 121.877 120.200 0.153 0.000 2.926 32 E HA 0.124 4.557 4.350 0.138 0.000 0.232 32 E C -0.286 176.352 176.600 0.064 0.000 1.095 32 E CA 0.647 57.108 56.400 0.103 0.000 1.755 32 E CB 3.164 32.894 29.700 0.050 0.000 2.411 32 E HN -0.143 8.241 8.360 0.040 0.000 1.046 33 R N -1.072 119.438 120.500 0.018 0.000 2.662 33 R HA 0.260 4.670 4.340 0.117 0.000 0.396 33 R C -0.847 175.455 176.300 0.003 0.000 1.096 33 R CA -1.196 54.929 56.100 0.042 0.000 1.081 33 R CB -0.487 29.810 30.300 -0.005 0.000 1.382 33 R HN -0.118 8.136 8.270 -0.027 0.000 0.580 34 V N 3.574 123.458 119.914 -0.049 0.000 3.376 34 V HA -0.037 3.921 4.120 -0.270 0.000 0.303 34 V C -0.661 175.434 176.094 0.001 0.000 1.100 34 V CA -0.586 61.593 62.300 -0.201 0.000 1.126 34 V CB 0.683 32.103 31.823 -0.672 0.000 1.085 34 V HN -0.223 7.905 8.190 0.005 0.065 0.480 35 R N 0.058 120.516 120.500 -0.070 0.000 2.229 35 R HA 0.583 5.249 4.340 0.169 -0.225 0.328 35 R C -0.320 176.028 176.300 0.080 0.000 1.009 35 R CA -0.668 55.439 56.100 0.011 0.000 0.864 35 R CB 0.397 30.583 30.300 -0.190 0.000 1.085 35 R HN 0.088 8.244 8.270 -0.190 0.000 0.453 36 V N 3.392 123.439 119.914 0.221 0.000 3.130 36 V HA 0.468 4.687 4.120 0.166 0.000 0.310 36 V C -1.786 174.481 176.094 0.288 0.000 1.158 36 V CA -1.855 60.581 62.300 0.226 0.000 1.029 36 V CB 4.235 36.211 31.823 0.255 0.000 1.057 36 V HN 0.486 8.878 8.190 0.336 0.000 0.436 37 V N -0.554 119.499 119.914 0.232 0.000 2.864 37 V HA 0.402 4.731 4.120 0.349 0.000 0.314 37 V C -1.653 174.541 176.094 0.166 0.000 1.073 37 V CA -1.534 60.928 62.300 0.272 0.000 0.956 37 V CB 2.499 34.510 31.823 0.313 0.000 1.023 37 V HN 0.890 9.189 8.190 0.181 0.000 0.435 38 N N -0.315 118.455 118.700 0.115 0.000 3.043 38 N HA 0.586 5.461 4.740 0.060 -0.099 0.243 38 N C -2.428 173.040 175.510 -0.071 0.000 1.347 38 N CA -0.461 52.584 53.050 -0.008 0.000 0.896 38 N CB 3.904 42.297 38.487 -0.157 0.000 1.501 38 N HN 0.031 8.495 8.380 0.140 0.000 0.504 39 A N -2.573 120.150 122.820 -0.163 0.000 2.581 39 A HA 0.524 4.753 4.320 -0.347 -0.117 0.290 39 A C -2.835 174.501 177.584 -0.412 0.000 1.119 39 A CA -0.380 51.549 52.037 -0.181 0.000 0.670 39 A CB 3.480 22.714 19.000 0.389 0.000 1.280 39 A HN 0.553 8.590 8.150 -0.188 0.000 0.425 40 F N -2.733 117.253 119.950 0.061 0.000 2.482 40 F HA 0.514 4.938 4.527 -0.171 0.000 0.331 40 F C -1.191 174.665 175.800 0.094 0.000 1.115 40 F CA -2.144 55.843 58.000 -0.021 0.000 0.955 40 F CB 3.368 42.359 39.000 -0.015 0.000 1.136 40 F HN 0.551 8.901 8.300 0.084 0.000 0.452 41 L N 4.100 125.501 121.223 0.296 0.000 2.264 41 L HA 0.644 5.390 4.340 0.342 -0.200 0.289 41 L C -1.503 175.580 176.870 0.356 0.000 1.044 41 L CA -0.948 54.117 54.840 0.377 0.000 0.807 41 L CB 2.395 44.814 42.059 0.600 0.000 1.192 41 L HN -0.043 8.290 8.230 0.171 0.000 0.425 42 R N 5.512 126.189 120.500 0.296 0.000 2.673 42 R HA 0.920 5.688 4.340 0.270 -0.266 0.281 42 R C -2.130 174.292 176.300 0.202 0.000 0.991 42 R CA -2.186 54.061 56.100 0.244 0.000 0.896 42 R CB 4.054 34.472 30.300 0.196 0.000 1.201 42 R HN 0.289 8.729 8.270 0.282 0.000 0.457 43 N N 3.363 122.171 118.700 0.181 0.000 2.277 43 N HA 0.240 5.053 4.740 0.123 0.000 0.286 43 N C -0.804 174.768 175.510 0.102 0.000 1.140 43 N CA -0.191 52.940 53.050 0.136 0.000 0.799 43 N CB 3.087 41.656 38.487 0.137 0.000 1.596 43 N HN -0.060 8.438 8.380 0.196 0.000 0.473 44 S N 2.530 118.274 115.700 0.074 0.000 3.445 44 S HA -0.453 4.043 4.470 0.043 0.000 0.319 44 S C -0.802 173.827 174.600 0.048 0.000 1.209 44 S CA 0.823 59.055 58.200 0.053 0.000 0.934 44 S CB -0.308 62.921 63.200 0.048 0.000 0.999 44 S HN 0.724 9.078 8.310 0.072 0.000 0.582 45 Q N -3.915 115.916 119.800 0.050 0.000 2.436 45 Q HA -0.263 4.091 4.340 0.025 0.000 0.264 45 Q C -1.163 174.864 176.000 0.045 0.000 1.093 45 Q CA 1.215 57.037 55.803 0.031 0.000 0.994 45 Q CB -0.937 27.804 28.738 0.005 0.000 1.434 45 Q HN 0.148 8.410 8.270 0.061 0.044 0.520 46 G N -4.553 104.291 108.800 0.073 0.000 2.453 46 G HA2 0.203 4.208 3.960 0.076 0.000 0.184 46 G HA3 0.203 4.202 3.960 0.066 0.000 0.184 46 G C -1.076 173.894 174.900 0.118 0.000 1.342 46 G CA 0.413 45.561 45.100 0.081 0.000 0.771 46 G HN -0.080 8.115 8.290 0.084 0.145 0.956 47 Q N 2.477 122.364 119.800 0.145 0.000 2.553 47 Q HA 0.371 4.843 4.340 0.220 0.000 0.221 47 Q C -1.473 174.690 176.000 0.272 0.000 1.219 47 Q CA -0.937 54.997 55.803 0.219 0.000 0.955 47 Q CB -0.467 28.403 28.738 0.221 0.000 1.399 47 Q HN 0.215 8.561 8.270 0.128 0.000 0.551 48 L N 4.341 125.709 121.223 0.243 0.000 2.255 48 L HA 0.297 4.771 4.340 0.223 0.000 0.289 48 L C -2.132 174.864 176.870 0.210 0.000 1.046 48 L CA -0.821 54.144 54.840 0.208 0.000 0.816 48 L CB 1.385 43.528 42.059 0.140 0.000 1.197 48 L HN -0.169 8.190 8.230 0.215 0.000 0.427 49 W N 10.108 131.382 121.300 -0.044 0.000 2.316 49 W HA 0.654 5.231 4.660 -0.528 -0.234 0.308 49 W C -2.075 174.306 176.519 -0.230 0.000 1.106 49 W CA -3.058 54.079 57.345 -0.347 0.000 1.262 49 W CB 0.353 29.516 29.460 -0.495 0.000 1.233 49 W HN 0.220 8.591 8.180 0.319 0.000 0.447 50 I N 7.113 127.568 120.570 -0.191 0.000 2.721 50 I HA 0.214 4.058 4.170 -0.544 0.000 0.292 50 I C -1.658 174.379 176.117 -0.134 0.000 1.674 50 I CA -1.622 59.496 61.300 -0.304 0.000 0.993 50 I CB 4.628 42.465 38.000 -0.271 0.000 1.448 50 I HN 0.898 9.111 8.210 0.005 0.000 0.500 51 P HA 0.076 4.484 4.420 -0.019 0.000 0.261 51 P C -1.162 176.108 177.300 -0.050 0.000 1.183 51 P CA 0.582 63.648 63.100 -0.056 0.000 0.761 51 P CB -0.043 31.621 31.700 -0.061 0.000 0.785 52 R N 0.861 121.352 120.500 -0.014 0.000 2.195 52 R HA 0.105 4.429 4.340 -0.027 0.000 0.197 52 R C -0.356 175.935 176.300 -0.015 0.000 0.990 52 R CA 0.213 56.309 56.100 -0.006 0.000 1.048 52 R CB 1.152 31.477 30.300 0.042 0.000 0.997 52 R HN 0.361 8.634 8.270 0.006 0.000 0.502 53 R N -2.291 118.205 120.500 -0.007 0.000 2.741 53 R HA 0.151 4.474 4.340 -0.029 0.000 0.274 53 R C -2.182 174.114 176.300 -0.006 0.000 1.029 53 R CA -0.432 55.661 56.100 -0.012 0.000 0.880 53 R CB 2.323 32.623 30.300 -0.001 0.000 1.264 53 R HN -0.349 7.923 8.270 0.002 0.000 0.465 54 S N 0.166 115.860 115.700 -0.010 0.000 2.611 54 S HA 0.414 4.889 4.470 0.008 0.000 0.268 54 S C -2.561 172.039 174.600 -0.000 0.000 1.156 54 S CA -1.053 57.145 58.200 -0.003 0.000 0.817 54 S CB 1.188 64.380 63.200 -0.014 0.000 1.122 54 S HN -0.156 8.144 8.310 -0.016 0.000 0.466 55 P HA 0.226 4.655 4.420 0.016 0.000 0.272 55 P C -1.301 176.006 177.300 0.013 0.000 1.240 55 P CA -0.080 63.028 63.100 0.014 0.000 0.791 55 P CB 1.264 32.975 31.700 0.018 0.000 0.978 56 S N -0.746 114.968 115.700 0.024 0.000 2.979 56 S HA -0.055 4.435 4.470 0.033 0.000 0.243 56 S C 0.849 175.476 174.600 0.045 0.000 1.036 56 S CA 1.164 59.388 58.200 0.039 0.000 0.846 56 S CB 0.547 63.780 63.200 0.055 0.000 0.806 56 S HN -0.109 8.216 8.310 0.025 0.000 0.568 57 K N -0.926 119.497 120.400 0.038 0.000 11.208 57 K HA -0.247 4.090 4.320 0.029 0.000 0.528 57 K C 0.465 177.088 176.600 0.038 0.000 0.393 57 K CA 2.445 58.752 56.287 0.033 0.000 1.921 57 K CB -1.456 31.061 32.500 0.028 0.000 0.787 57 K HN 0.243 8.514 8.250 0.035 0.000 1.252 58 S N -1.333 114.395 115.700 0.047 0.000 2.874 58 S HA -0.020 4.476 4.470 0.044 0.000 0.271 58 S C 0.963 175.608 174.600 0.075 0.000 1.061 58 S CA 0.642 58.871 58.200 0.048 0.000 1.029 58 S CB 1.175 64.393 63.200 0.030 0.000 0.925 58 S HN 0.046 8.353 8.310 0.048 0.032 0.459 59 L N 1.741 123.011 121.223 0.079 0.000 2.309 59 L HA -0.177 4.224 4.340 0.101 0.000 0.225 59 L C 0.096 177.098 176.870 0.221 0.000 1.209 59 L CA 1.160 56.066 54.840 0.110 0.000 0.822 59 L CB 0.617 42.718 42.059 0.070 0.000 1.148 59 L HN -0.472 7.793 8.230 0.059 0.000 0.591 60 F N -3.300 116.648 119.950 -0.003 0.000 1.868 60 F HA 0.293 4.817 4.527 -0.004 0.000 0.245 60 F C -1.780 174.017 175.800 -0.005 0.000 1.114 60 F CA -0.057 57.941 58.000 -0.004 0.000 1.261 60 F CB 0.386 39.384 39.000 -0.003 0.000 1.620 60 F HN -0.109 8.307 8.300 0.195 0.000 0.567 61 P HA 0.075 4.393 4.420 -0.170 0.000 0.271 61 P C -1.645 175.611 177.300 -0.074 0.000 1.233 61 P CA 0.389 63.448 63.100 -0.068 0.000 0.764 61 P CB 0.140 31.855 31.700 0.025 0.000 0.825 62 N N 3.224 121.853 118.700 -0.118 0.000 2.509 62 N HA -0.070 4.633 4.740 -0.061 0.000 0.254 62 N C -1.066 174.395 175.510 -0.082 0.000 1.064 62 N CA -0.683 52.314 53.050 -0.088 0.000 0.865 62 N CB 0.820 39.248 38.487 -0.098 0.000 1.659 62 N HN 0.266 8.546 8.380 -0.166 0.000 0.495 63 A N -0.060 122.700 122.820 -0.100 0.000 6.643 63 A HA -0.285 4.161 4.320 -0.092 -0.181 0.230 63 A C -1.537 175.998 177.584 -0.082 0.000 2.273 63 A CA 0.753 52.739 52.037 -0.085 0.000 0.690 63 A CB -0.484 18.479 19.000 -0.061 0.000 0.908 63 A HN -0.169 7.902 8.150 -0.132 0.000 0.366 64 L N 0.584 121.761 121.223 -0.078 0.000 2.325 64 L HA 0.115 4.406 4.340 -0.083 0.000 0.279 64 L C -0.417 176.413 176.870 -0.066 0.000 1.054 64 L CA -0.426 54.367 54.840 -0.078 0.000 0.804 64 L CB 1.481 43.487 42.059 -0.088 0.000 1.200 64 L HN 0.110 8.296 8.230 -0.073 0.000 0.436 65 D N 3.646 124.003 120.400 -0.071 0.000 2.303 65 D HA 0.171 4.762 4.640 -0.082 0.000 0.236 65 D C -0.844 175.401 176.300 -0.093 0.000 1.068 65 D CA -1.181 52.770 54.000 -0.082 0.000 0.830 65 D CB 1.973 42.724 40.800 -0.081 0.000 1.109 65 D HN 0.128 8.452 8.370 -0.077 0.000 0.496 66 V N -0.337 119.505 119.914 -0.120 0.000 3.032 66 V HA -0.133 4.014 4.120 0.045 0.000 0.307 66 V C -0.297 175.595 176.094 -0.337 0.000 1.097 66 V CA -0.310 61.867 62.300 -0.206 0.000 1.191 66 V CB 0.360 31.939 31.823 -0.407 0.000 0.964 66 V HN 0.135 8.247 8.190 -0.130 0.000 0.494 67 S N 3.479 118.878 115.700 -0.502 0.000 2.363 67 S HA -0.297 3.249 4.470 -1.539 0.000 0.218 67 S C 0.266 174.435 174.600 -0.719 0.000 1.035 67 S CA 3.332 60.842 58.200 -1.150 0.000 1.043 67 S CB 0.470 62.863 63.200 -1.345 0.000 0.986 67 S HN -0.156 7.971 8.310 -0.304 0.000 0.423 68 V N -0.316 119.386 119.914 -0.353 0.000 2.850 68 V HA 0.035 4.154 4.120 -0.002 0.000 0.315 68 V C -1.251 174.830 176.094 -0.021 0.000 1.064 68 V CA -0.570 61.694 62.300 -0.061 0.000 0.979 68 V CB 2.216 34.085 31.823 0.077 0.000 1.039 68 V HN -0.718 7.269 8.190 -0.338 0.000 0.452 69 G N 0.585 109.409 108.800 0.040 0.000 2.519 69 G HA2 0.407 4.493 3.960 0.116 0.000 0.292 69 G HA3 0.407 4.348 3.960 0.007 0.024 0.292 69 G C -2.402 172.537 174.900 0.065 0.000 1.507 69 G CA 0.034 45.168 45.100 0.057 0.000 0.806 69 G HN 0.025 8.331 8.290 0.053 0.016 0.523 70 G N -2.727 106.127 108.800 0.089 0.000 2.451 70 G HA2 0.125 4.235 3.960 0.048 0.000 0.292 70 G HA3 0.125 4.183 3.960 0.070 -0.057 0.292 70 G C -2.834 172.126 174.900 0.100 0.000 1.427 70 G CA -0.230 44.915 45.100 0.075 0.000 0.792 70 G HN 0.019 8.222 8.290 0.114 0.156 0.498 71 A N -1.065 121.812 122.820 0.094 0.000 2.303 71 A HA 0.418 4.824 4.320 0.143 0.000 0.317 71 A C -0.319 177.297 177.584 0.053 0.000 1.149 71 A CA -0.832 51.276 52.037 0.118 0.000 0.822 71 A CB 1.650 20.761 19.000 0.186 0.000 1.131 71 A HN 0.196 8.390 8.150 0.073 0.000 0.493 72 V N 2.342 122.258 119.914 0.003 0.000 2.732 72 V HA -0.067 4.030 4.120 -0.039 0.000 0.297 72 V C -0.015 176.054 176.094 -0.043 0.000 1.060 72 V CA 0.178 62.444 62.300 -0.057 0.000 1.038 72 V CB 0.525 32.245 31.823 -0.172 0.000 1.003 72 V HN -0.137 8.055 8.190 0.004 0.000 0.481 73 Q N 2.971 122.747 119.800 -0.041 0.000 2.199 73 Q HA 0.465 4.991 4.340 -0.023 -0.201 0.205 73 Q C 0.657 176.629 176.000 -0.047 0.000 1.001 73 Q CA -1.187 54.597 55.803 -0.032 0.000 1.019 73 Q CB 2.796 31.521 28.738 -0.020 0.000 1.132 73 Q HN 0.162 8.406 8.270 -0.044 0.000 0.530 74 S N -0.507 115.170 115.700 -0.037 0.000 2.560 74 S HA -0.412 4.029 4.470 -0.049 0.000 0.276 74 S C 1.205 175.782 174.600 -0.040 0.000 1.350 74 S CA 1.456 59.632 58.200 -0.040 0.000 1.024 74 S CB 0.100 63.283 63.200 -0.029 0.000 0.864 74 S HN -0.129 8.164 8.310 -0.028 0.000 0.536 75 G N 2.221 110.996 108.800 -0.041 0.000 2.308 75 G HA2 -0.470 3.473 3.960 -0.028 0.000 0.221 75 G HA3 -0.470 3.473 3.960 -0.028 0.000 0.221 75 G C -0.897 173.978 174.900 -0.043 0.000 1.032 75 G CA -0.340 44.739 45.100 -0.034 0.000 0.623 75 G HN 0.287 8.551 8.290 -0.043 0.000 0.506 76 E N -0.004 120.157 120.200 -0.066 0.000 3.439 76 E HA -0.399 3.872 4.350 -0.130 0.000 0.149 76 E C -1.707 174.855 176.600 -0.063 0.000 1.846 76 E CA 1.358 57.705 56.400 -0.089 0.000 0.770 76 E CB -1.130 28.523 29.700 -0.078 0.000 1.082 76 E HN -0.335 7.895 8.360 -0.070 0.087 0.357 77 T N -1.185 113.319 114.554 -0.085 0.000 3.933 77 T HA 0.252 4.627 4.350 0.041 0.000 0.357 77 T C -0.447 174.246 174.700 -0.012 0.000 1.077 77 T CA -1.335 60.760 62.100 -0.008 0.000 1.082 77 T CB 2.145 71.025 68.868 0.020 0.000 1.158 77 T HN -0.271 7.887 8.240 -0.136 0.000 0.472 78 Y N 6.078 126.420 120.300 0.069 0.000 2.293 78 Y HA -0.397 4.207 4.550 0.091 0.000 0.291 78 Y C 1.620 177.567 175.900 0.079 0.000 1.137 78 Y CA 4.293 62.452 58.100 0.098 0.000 1.202 78 Y CB -0.258 38.300 38.460 0.164 0.000 0.990 78 Y HN 0.443 8.897 8.280 0.290 0.000 0.537 79 E N 0.171 120.511 120.200 0.234 0.000 2.028 79 E HA -0.309 4.139 4.350 0.163 0.000 0.191 79 E C 2.382 179.016 176.600 0.058 0.000 0.988 79 E CA 3.592 60.085 56.400 0.155 0.000 0.799 79 E CB -0.530 29.270 29.700 0.167 0.000 0.755 79 E HN 0.475 8.961 8.360 0.243 0.020 0.447 80 E N -1.424 118.802 120.200 0.044 0.000 2.153 80 E HA -0.300 4.045 4.350 -0.010 0.000 0.194 80 E C 1.917 178.512 176.600 -0.008 0.000 0.988 80 E CA 2.618 59.021 56.400 0.004 0.000 0.811 80 E CB -0.349 29.351 29.700 0.000 0.000 0.746 80 E HN 0.266 8.663 8.360 0.062 0.000 0.466 81 A N 1.073 123.902 122.820 0.015 0.000 1.840 81 A HA -0.224 4.096 4.320 -0.001 0.000 0.214 81 A C 1.487 179.107 177.584 0.060 0.000 1.198 81 A CA 2.957 55.009 52.037 0.025 0.000 0.608 81 A CB -0.405 18.603 19.000 0.013 0.000 0.839 81 A HN -0.467 7.588 8.150 0.031 0.114 0.443 82 F N -0.345 119.516 119.950 -0.148 0.000 2.269 82 F HA -0.279 4.125 4.527 -0.204 0.000 0.301 82 F C 1.849 177.456 175.800 -0.321 0.000 1.082 82 F CA 2.024 59.856 58.000 -0.281 0.000 1.360 82 F CB 0.144 38.822 39.000 -0.537 0.000 1.041 82 F HN -0.107 8.303 8.300 0.184 0.000 0.512 83 R N -0.952 119.422 120.500 -0.209 0.000 2.075 83 R HA -0.328 3.777 4.340 -0.393 0.000 0.232 83 R C 2.285 178.461 176.300 -0.206 0.000 1.126 83 R CA 3.804 59.748 56.100 -0.261 0.000 0.963 83 R CB -0.162 30.045 30.300 -0.154 0.000 0.858 83 R HN 0.048 8.233 8.270 -0.092 0.029 0.435 84 R N -2.059 118.363 120.500 -0.129 0.000 2.153 84 R HA -0.129 4.154 4.340 -0.095 0.000 0.218 84 R C 2.446 178.683 176.300 -0.105 0.000 1.072 84 R CA 2.981 59.024 56.100 -0.096 0.000 0.990 84 R CB -0.047 30.220 30.300 -0.054 0.000 0.889 84 R HN -0.437 7.775 8.270 -0.097 0.000 0.452 85 E N -0.492 119.632 120.200 -0.126 0.000 2.216 85 E HA -0.114 4.469 4.350 -0.062 -0.270 0.192 85 E C 1.681 178.163 176.600 -0.196 0.000 0.988 85 E CA 2.512 58.844 56.400 -0.114 0.000 0.834 85 E CB 0.148 29.822 29.700 -0.043 0.000 0.772 85 E HN 0.048 8.222 8.360 -0.127 0.109 0.479 86 A N -0.811 121.803 122.820 -0.343 0.000 1.878 86 A HA -0.121 4.008 4.320 -0.319 0.000 0.213 86 A C 1.644 179.106 177.584 -0.205 0.000 1.192 86 A CA 3.075 54.895 52.037 -0.362 0.000 0.619 86 A CB -0.284 18.366 19.000 -0.584 0.000 0.837 86 A HN -0.383 7.511 8.150 -0.391 0.022 0.446 87 R N -2.521 117.869 120.500 -0.182 0.000 2.092 87 R HA -0.325 3.951 4.340 -0.107 0.000 0.231 87 R C 2.384 178.638 176.300 -0.076 0.000 1.119 87 R CA 2.732 58.763 56.100 -0.115 0.000 0.970 87 R CB -0.551 29.687 30.300 -0.103 0.000 0.864 87 R HN -0.437 7.703 8.270 -0.216 0.000 0.440 88 E N -2.224 117.933 120.200 -0.072 0.000 2.153 88 E HA -0.285 4.045 4.350 -0.033 0.000 0.194 88 E C 1.023 177.608 176.600 -0.024 0.000 0.988 88 E CA 2.070 58.445 56.400 -0.041 0.000 0.811 88 E CB -0.505 29.175 29.700 -0.034 0.000 0.746 88 E HN -0.515 7.775 8.360 -0.093 0.014 0.466 89 E N -1.172 119.010 120.200 -0.031 0.000 2.006 89 E HA -0.240 4.121 4.350 0.019 0.000 0.192 89 E C 0.147 176.746 176.600 -0.002 0.000 0.993 89 E CA 2.244 58.644 56.400 -0.000 0.000 0.808 89 E CB 0.467 30.173 29.700 0.010 0.000 0.764 89 E HN -0.794 7.404 8.360 -0.058 0.127 0.449 90 L N -6.022 115.190 121.223 -0.018 0.000 2.865 90 L HA 0.136 4.469 4.340 -0.011 0.000 0.167 90 L C -0.616 176.238 176.870 -0.027 0.000 1.135 90 L CA 0.706 55.536 54.840 -0.016 0.000 0.895 90 L CB 2.071 44.125 42.059 -0.009 0.000 1.643 90 L HN -0.629 7.580 8.230 -0.035 0.000 0.518 91 N N -3.077 115.600 118.700 -0.038 0.000 3.698 91 N HA 0.004 4.713 4.740 -0.052 0.000 0.125 91 N C -0.623 174.856 175.510 -0.051 0.000 0.925 91 N CA 0.637 53.661 53.050 -0.043 0.000 3.056 91 N CB 0.112 38.581 38.487 -0.029 0.000 1.281 91 N HN -0.018 8.338 8.380 -0.041 0.000 0.799 92 V N -2.291 117.578 119.914 -0.075 0.000 2.575 92 V HA -0.014 4.077 4.120 -0.049 0.000 0.242 92 V C 0.242 176.259 176.094 -0.129 0.000 1.045 92 V CA 1.500 63.749 62.300 -0.085 0.000 1.065 92 V CB 0.697 32.464 31.823 -0.093 0.000 0.717 92 V HN -0.720 7.418 8.190 -0.088 0.000 0.467 93 E N -3.724 116.364 120.200 -0.186 0.000 2.805 93 E HA -0.400 3.967 4.350 -0.253 -0.169 0.266 93 E C -0.658 175.750 176.600 -0.319 0.000 1.092 93 E CA 0.559 56.825 56.400 -0.222 0.000 0.781 93 E CB -2.381 27.240 29.700 -0.131 0.000 1.379 93 E HN 0.301 8.617 8.360 -0.185 -0.067 0.433 94 I N -12.328 107.993 120.570 -0.415 0.000 6.043 94 I HA -0.423 3.493 4.170 -0.423 0.000 0.132 94 I C -1.917 174.003 176.117 -0.329 0.000 1.696 94 I CA 1.302 62.233 61.300 -0.616 0.000 2.423 94 I CB -1.871 35.312 38.000 -1.361 0.000 3.182 94 I HN -0.183 7.760 8.210 -0.359 0.051 0.278 95 D N -1.658 118.688 120.400 -0.090 0.000 2.602 95 D HA 0.099 4.850 4.640 0.187 0.000 0.265 95 D C -0.552 175.784 176.300 0.060 0.000 1.454 95 D CA 0.641 54.676 54.000 0.058 0.000 0.795 95 D CB 1.530 42.348 40.800 0.030 0.000 1.140 95 D HN -0.474 7.782 8.370 -0.115 0.045 0.486 96 A N -1.602 121.244 122.820 0.044 0.000 2.009 96 A HA 0.124 4.471 4.320 0.045 0.000 0.197 96 A C -0.171 177.451 177.584 0.063 0.000 1.471 96 A CA 1.113 53.174 52.037 0.041 0.000 0.973 96 A CB 0.796 19.803 19.000 0.011 0.000 1.020 96 A HN -0.133 8.032 8.150 0.025 0.000 0.476 97 L N -1.783 119.488 121.223 0.080 0.000 2.496 97 L HA 0.013 4.401 4.340 0.080 0.000 0.189 97 L C 0.019 176.977 176.870 0.146 0.000 1.308 97 L CA 0.660 55.560 54.840 0.099 0.000 0.912 97 L CB 1.085 43.200 42.059 0.093 0.000 1.148 97 L HN 0.023 8.294 8.230 0.068 0.000 0.537 98 S N -3.413 112.416 115.700 0.214 0.000 2.674 98 S HA 0.099 4.751 4.470 0.304 0.000 0.321 98 S C -2.384 172.446 174.600 0.382 0.000 0.934 98 S CA -0.051 58.309 58.200 0.266 0.000 0.827 98 S CB 0.896 64.191 63.200 0.159 0.000 1.041 98 S HN -0.350 8.087 8.310 0.211 0.000 0.470 99 W N 1.212 122.586 121.300 0.124 0.000 3.032 99 W HA 0.984 5.998 4.660 0.197 -0.235 0.335 99 W C -2.210 174.421 176.519 0.187 0.000 1.154 99 W CA -2.429 55.029 57.345 0.188 0.000 1.204 99 W CB 2.418 32.028 29.460 0.251 0.000 1.416 99 W HN 0.219 8.662 8.180 0.439 0.000 0.521 100 R N 0.369 120.957 120.500 0.147 0.000 2.510 100 R HA 0.374 4.515 4.340 -0.332 0.000 0.294 100 R C -2.379 173.972 176.300 0.085 0.000 1.056 100 R CA -2.845 53.219 56.100 -0.060 0.000 0.918 100 R CB 1.734 32.020 30.300 -0.023 0.000 1.187 100 R HN -0.042 8.345 8.270 0.370 0.105 0.437 101 P HA 0.024 4.463 4.420 -0.163 -0.116 0.263 101 P C -0.861 176.357 177.300 -0.137 0.000 1.276 101 P CA -0.156 62.910 63.100 -0.056 0.000 0.986 101 P CB -0.163 31.503 31.700 -0.057 0.000 1.105 102 L N 4.830 125.989 121.223 -0.106 0.000 2.079 102 L HA -0.321 4.021 4.340 0.004 0.000 0.210 102 L C 0.165 177.009 176.870 -0.044 0.000 1.081 102 L CA 1.758 56.583 54.840 -0.025 0.000 0.752 102 L CB 0.620 42.713 42.059 0.057 0.000 0.896 102 L HN 0.036 8.205 8.230 -0.103 0.000 0.433 103 A N -6.869 115.873 122.820 -0.130 0.000 2.321 103 A HA -0.055 4.179 4.320 -0.144 0.000 0.293 103 A C -2.985 174.525 177.584 -0.123 0.000 0.978 103 A CA -0.428 51.548 52.037 -0.102 0.000 0.550 103 A CB 0.393 19.388 19.000 -0.009 0.000 1.505 103 A HN -0.479 7.497 8.150 -0.265 0.015 0.588 104 S N -1.336 114.298 115.700 -0.110 0.000 2.578 104 S HA 0.401 4.807 4.470 -0.107 0.000 0.301 104 S C -1.217 173.315 174.600 -0.114 0.000 1.091 104 S CA -0.345 57.789 58.200 -0.111 0.000 1.032 104 S CB 1.445 64.564 63.200 -0.135 0.000 1.064 104 S HN -0.044 8.179 8.310 -0.144 0.000 0.508 105 F N 3.149 122.890 119.950 -0.350 0.000 2.539 105 F HA 0.173 4.524 4.527 -0.294 0.000 0.328 105 F C -1.221 174.280 175.800 -0.499 0.000 1.148 105 F CA -0.042 57.758 58.000 -0.334 0.000 0.940 105 F CB 3.290 42.166 39.000 -0.207 0.000 1.194 105 F HN 0.497 8.779 8.300 -0.030 0.000 0.438 106 S N 3.388 118.797 115.700 -0.485 0.000 2.514 106 S HA 0.293 4.579 4.470 -0.305 0.000 0.193 106 S C -1.784 172.615 174.600 -0.335 0.000 0.790 106 S CA -1.644 56.228 58.200 -0.546 0.000 0.958 106 S CB 0.471 62.816 63.200 -1.425 0.000 1.696 106 S HN 0.541 8.570 8.310 -0.469 0.000 0.514 107 P HA -0.005 4.371 4.420 -0.073 0.000 0.206 107 P C -0.522 176.797 177.300 0.032 0.000 1.209 107 P CA 1.651 64.713 63.100 -0.063 0.000 0.923 107 P CB 0.356 32.042 31.700 -0.024 0.000 0.761 108 F N -4.817 115.118 119.950 -0.024 0.000 1.982 108 F HA 0.122 4.658 4.527 0.015 0.000 0.353 108 F C -1.288 174.520 175.800 0.014 0.000 0.954 108 F CA 0.448 58.450 58.000 0.003 0.000 1.114 108 F CB 0.886 39.888 39.000 0.002 0.000 1.407 108 F HN -0.386 7.989 8.300 0.124 0.000 0.526 109 Q N -0.107 119.833 119.800 0.233 0.000 2.462 109 Q HA 0.198 4.625 4.340 0.146 0.000 0.395 109 Q C -1.371 174.685 176.000 0.094 0.000 0.911 109 Q CA -0.774 55.116 55.803 0.144 0.000 1.112 109 Q CB 0.272 29.078 28.738 0.113 0.000 1.350 109 Q HN 0.006 8.407 8.270 0.218 0.000 0.407 110 T N -0.314 114.291 114.554 0.085 0.000 2.754 110 T HA 0.039 4.445 4.350 0.093 0.000 0.286 110 T C 0.446 175.176 174.700 0.050 0.000 0.997 110 T CA -1.056 61.094 62.100 0.083 0.000 0.982 110 T CB 0.612 69.545 68.868 0.109 0.000 1.027 110 T HN -0.385 7.905 8.240 0.083 0.000 0.529 111 T N -1.863 112.709 114.554 0.031 0.000 2.951 111 T HA -0.156 4.191 4.350 -0.005 0.000 0.268 111 T C 0.257 174.948 174.700 -0.016 0.000 1.073 111 T CA 1.244 63.340 62.100 -0.007 0.000 1.134 111 T CB 0.251 69.098 68.868 -0.034 0.000 0.884 111 T HN -0.034 8.234 8.240 0.047 0.000 0.479 112 L N -0.852 120.365 121.223 -0.011 0.000 2.440 112 L HA -0.089 4.229 4.340 -0.037 0.000 0.184 112 L C 0.367 177.244 176.870 0.011 0.000 1.111 112 L CA 0.988 55.820 54.840 -0.013 0.000 0.910 112 L CB 0.496 42.551 42.059 -0.006 0.000 1.455 112 L HN -0.745 7.458 8.230 0.003 0.028 0.523 113 S N -1.971 113.748 115.700 0.032 0.000 2.780 113 S HA 0.206 4.703 4.470 0.045 0.000 0.248 113 S C -1.012 173.671 174.600 0.138 0.000 1.036 113 S CA -0.118 58.115 58.200 0.054 0.000 1.061 113 S CB 1.894 65.091 63.200 -0.005 0.000 1.037 113 S HN 0.144 8.478 8.310 0.039 0.000 0.584 114 S N -1.566 114.220 115.700 0.143 0.000 2.647 114 S HA 0.131 4.847 4.470 0.153 -0.155 0.276 114 S C -2.150 172.557 174.600 0.179 0.000 1.184 114 S CA 0.041 58.358 58.200 0.195 0.000 1.025 114 S CB 0.974 64.377 63.200 0.338 0.000 1.238 114 S HN -0.886 7.485 8.310 0.101 0.000 0.472 115 F N 4.491 124.492 119.950 0.085 0.000 2.438 115 F HA 0.005 4.573 4.527 0.069 0.000 0.360 115 F C -1.379 174.513 175.800 0.154 0.000 1.118 115 F CA 0.283 58.334 58.000 0.086 0.000 1.164 115 F CB 0.329 39.360 39.000 0.052 0.000 1.131 115 F HN -0.374 8.128 8.300 0.335 0.000 0.527 116 M N 3.231 123.020 119.600 0.315 0.000 2.716 116 M HA 0.915 5.875 4.480 0.574 -0.136 0.278 116 M C -1.911 174.494 176.300 0.175 0.000 1.281 116 M CA -1.814 53.697 55.300 0.350 0.000 0.814 116 M CB 4.373 37.097 32.600 0.207 0.000 1.719 116 M HN 0.341 8.644 8.290 0.022 0.000 0.457 117 C N -1.081 118.299 119.300 0.132 0.000 2.454 117 C HA 0.233 4.554 4.460 -0.232 0.000 0.336 117 C C -1.465 173.311 174.990 -0.357 0.000 1.189 117 C CA -0.551 58.336 59.018 -0.220 0.000 1.877 117 C CB 3.495 30.974 27.740 -0.434 0.000 2.348 117 C HN 0.020 8.450 8.230 0.333 0.000 0.508 118 V N 1.654 121.217 119.914 -0.586 0.000 2.409 118 V HA 0.630 4.738 4.120 -0.431 -0.246 0.291 118 V C -1.212 174.476 176.094 -0.676 0.000 1.020 118 V CA -2.200 59.783 62.300 -0.529 0.000 0.848 118 V CB 0.719 32.304 31.823 -0.397 0.000 0.990 118 V HN 0.774 8.627 8.190 -0.560 0.000 0.430 119 Y N 5.317 125.500 120.300 -0.196 0.000 2.562 119 Y HA 0.292 5.047 4.550 0.017 -0.195 0.343 119 Y C -1.233 174.752 175.900 0.142 0.000 1.025 119 Y CA -2.279 55.816 58.100 -0.008 0.000 1.082 119 Y CB 4.055 42.500 38.460 -0.025 0.000 1.264 119 Y HN 0.299 8.523 8.280 -0.094 0.000 0.478 120 E N 1.098 121.531 120.200 0.388 0.000 2.102 120 E HA 0.476 5.199 4.350 0.356 -0.160 0.263 120 E C -1.373 175.461 176.600 0.391 0.000 0.894 120 E CA -1.214 55.395 56.400 0.349 0.000 0.746 120 E CB 2.220 32.075 29.700 0.259 0.000 1.129 120 E HN 0.414 8.882 8.360 0.390 0.126 0.416 121 L N 5.781 127.240 121.223 0.392 0.000 2.289 121 L HA 0.437 5.190 4.340 0.400 -0.173 0.285 121 L C -1.751 175.281 176.870 0.271 0.000 1.049 121 L CA -1.255 53.796 54.840 0.352 0.000 0.804 121 L CB 3.169 45.409 42.059 0.302 0.000 1.195 121 L HN 0.200 8.658 8.230 0.380 0.000 0.428 122 R N 6.644 127.282 120.500 0.230 0.000 2.248 122 R HA 0.503 5.193 4.340 0.187 -0.238 0.337 122 R C -1.207 175.193 176.300 0.165 0.000 1.106 122 R CA -0.071 56.138 56.100 0.183 0.000 0.959 122 R CB -0.127 30.261 30.300 0.147 0.000 1.075 122 R HN 0.138 8.554 8.270 0.243 0.000 0.480 123 S N 2.080 117.891 115.700 0.186 0.000 2.660 123 S HA 0.043 4.590 4.470 0.129 0.000 0.264 123 S C -2.734 171.994 174.600 0.214 0.000 1.131 123 S CA -0.336 57.964 58.200 0.167 0.000 0.846 123 S CB 1.046 64.337 63.200 0.151 0.000 1.151 123 S HN 0.018 8.366 8.310 0.214 0.090 0.486 124 D N 0.113 120.619 120.400 0.177 0.000 3.118 124 D HA 0.149 5.006 4.640 0.362 0.000 0.352 124 D C -1.479 174.879 176.300 0.096 0.000 1.498 124 D CA 0.053 54.175 54.000 0.203 0.000 0.759 124 D CB 0.473 41.341 40.800 0.114 0.000 1.251 124 D HN 0.100 8.545 8.370 0.125 0.000 0.504 125 A N -0.354 122.536 122.820 0.116 0.000 2.303 125 A HA 0.274 4.564 4.320 -0.050 0.000 0.317 125 A C -0.254 177.317 177.584 -0.022 0.000 1.149 125 A CA -0.604 51.445 52.037 0.021 0.000 0.822 125 A CB 1.623 20.643 19.000 0.034 0.000 1.131 125 A HN -0.481 7.779 8.150 0.183 0.000 0.493 126 T N 2.932 117.435 114.554 -0.085 0.000 2.882 126 T HA 0.267 4.442 4.350 -0.292 0.000 0.287 126 T C -1.735 172.941 174.700 -0.041 0.000 0.992 126 T CA -2.014 60.020 62.100 -0.111 0.000 1.076 126 T CB 0.002 68.836 68.868 -0.056 0.000 0.961 126 T HN -0.120 8.060 8.240 -0.099 0.000 0.490 127 P HA 0.229 4.712 4.420 0.105 0.000 0.297 127 P C -1.213 176.147 177.300 0.101 0.000 1.303 127 P CA -0.549 62.618 63.100 0.112 0.000 0.753 127 P CB 0.372 32.220 31.700 0.247 0.000 1.281 128 I N -5.762 114.875 120.570 0.111 0.000 3.210 128 I HA 0.290 4.532 4.170 0.120 0.000 0.316 128 I C -0.174 176.052 176.117 0.182 0.000 1.067 128 I CA -1.455 59.921 61.300 0.126 0.000 1.047 128 I CB 0.633 38.693 38.000 0.101 0.000 1.352 128 I HN -0.329 7.946 8.210 0.108 0.000 0.565 129 F N 2.977 122.949 119.950 0.037 0.000 2.506 129 F HA -0.078 4.476 4.527 0.044 0.000 0.353 129 F C -1.060 174.762 175.800 0.037 0.000 1.194 129 F CA 0.075 58.097 58.000 0.037 0.000 1.048 129 F CB -0.169 38.846 39.000 0.025 0.000 1.160 129 F HN -0.035 8.446 8.300 0.302 0.000 0.598 130 N N 7.149 125.705 118.700 -0.240 0.000 2.750 130 N HA 0.295 4.790 4.740 -0.409 0.000 0.253 130 N C -2.279 173.068 175.510 -0.272 0.000 1.408 130 N CA -1.929 50.950 53.050 -0.285 0.000 0.780 130 N CB 1.376 39.810 38.487 -0.088 0.000 1.191 130 N HN -0.426 7.923 8.380 -0.052 0.000 0.511 131 P HA 0.237 4.583 4.420 -0.124 0.000 0.253 131 P C -1.280 175.916 177.300 -0.174 0.000 1.459 131 P CA -0.248 62.708 63.100 -0.241 0.000 0.908 131 P CB 0.197 31.743 31.700 -0.257 0.000 1.470 132 N N -1.230 117.364 118.700 -0.176 0.000 2.557 132 N HA 0.004 4.672 4.740 -0.120 0.000 0.217 132 N C 0.173 175.612 175.510 -0.118 0.000 1.062 132 N CA 0.971 53.939 53.050 -0.137 0.000 0.863 132 N CB 1.481 39.884 38.487 -0.140 0.000 1.390 132 N HN -0.141 8.010 8.380 -0.200 0.109 0.445 133 D N -1.570 118.767 120.400 -0.106 0.000 2.652 133 D HA 0.033 4.611 4.640 -0.103 0.000 0.261 133 D C -0.579 175.683 176.300 -0.065 0.000 1.024 133 D CA 1.614 55.562 54.000 -0.086 0.000 0.958 133 D CB 1.268 42.030 40.800 -0.064 0.000 1.113 133 D HN -0.225 8.076 8.370 -0.114 0.000 0.471 134 I N -3.304 117.240 120.570 -0.042 0.000 2.576 134 I HA 0.285 4.436 4.170 -0.032 0.000 0.279 134 I C -1.032 175.107 176.117 0.035 0.000 1.114 134 I CA -1.493 59.801 61.300 -0.011 0.000 1.076 134 I CB 0.668 38.668 38.000 -0.000 0.000 1.212 134 I HN -0.673 7.508 8.210 -0.047 0.000 0.472 135 S N 5.169 120.884 115.700 0.024 0.000 2.419 135 S HA -0.214 4.409 4.470 0.037 -0.131 0.233 135 S C 0.619 175.311 174.600 0.153 0.000 1.016 135 S CA 1.440 59.677 58.200 0.062 0.000 0.974 135 S CB 0.306 63.533 63.200 0.044 0.000 0.786 135 S HN 0.506 8.814 8.310 -0.003 0.000 0.492 136 G N -1.899 107.015 108.800 0.190 0.000 3.307 136 G HA2 -0.180 4.079 3.960 0.497 0.000 0.686 136 G HA3 -0.180 4.059 3.960 0.463 0.000 0.686 136 G C -0.549 174.515 174.900 0.273 0.000 0.983 136 G CA -0.416 44.920 45.100 0.394 0.000 0.804 136 G HN -0.663 7.661 8.290 0.110 0.033 0.531 137 G N 2.205 111.171 108.800 0.277 0.000 2.937 137 G HA2 -0.139 3.858 3.960 0.061 0.000 0.160 137 G HA3 -0.139 3.843 3.960 0.017 -0.012 0.160 137 G C -1.290 173.622 174.900 0.020 0.000 1.863 137 G CA 0.569 45.727 45.100 0.097 0.000 0.941 137 G HN 0.169 8.613 8.290 0.257 0.000 0.419 138 E N -1.749 118.428 120.200 -0.039 0.000 2.449 138 E HA 0.227 4.355 4.350 -0.369 0.000 0.278 138 E C -2.081 174.436 176.600 -0.138 0.000 0.992 138 E CA -1.695 54.629 56.400 -0.128 0.000 0.807 138 E CB 3.242 33.008 29.700 0.111 0.000 1.350 138 E HN -0.585 7.652 8.360 0.019 0.134 0.462 139 W N 2.313 123.698 121.300 0.143 0.000 2.295 139 W HA 0.420 5.407 4.660 0.226 -0.191 0.333 139 W C -0.205 176.367 176.519 0.090 0.000 0.990 139 W CA -0.976 56.448 57.345 0.133 0.000 1.453 139 W CB -0.019 29.469 29.460 0.046 0.000 1.263 139 W HN 0.250 8.880 8.180 0.751 0.000 0.380 140 L N -1.068 120.294 121.223 0.231 0.000 2.283 140 L HA 0.682 5.096 4.340 0.123 0.000 0.259 140 L C -1.310 175.639 176.870 0.132 0.000 1.027 140 L CA -2.789 52.141 54.840 0.149 0.000 0.828 140 L CB 2.370 44.512 42.059 0.139 0.000 1.380 140 L HN 0.423 8.769 8.230 0.194 0.000 0.425 141 T N -0.692 113.915 114.554 0.087 0.000 2.913 141 T HA 0.486 5.102 4.350 0.104 -0.203 0.297 141 T C 0.167 174.940 174.700 0.122 0.000 1.029 141 T CA -2.391 59.765 62.100 0.094 0.000 1.104 141 T CB 1.119 70.019 68.868 0.053 0.000 0.964 141 T HN 0.290 8.547 8.240 0.029 0.000 0.532 142 P HA -0.231 4.272 4.420 0.137 0.000 0.218 142 P C 0.727 178.098 177.300 0.117 0.000 1.146 142 P CA 2.308 65.501 63.100 0.154 0.000 0.820 142 P CB -0.053 31.782 31.700 0.225 0.000 0.778 143 E N -2.969 117.304 120.200 0.121 0.000 2.107 143 E HA -0.362 4.037 4.350 0.083 0.000 0.191 143 E C 2.508 179.183 176.600 0.126 0.000 0.982 143 E CA 2.797 59.264 56.400 0.112 0.000 0.809 143 E CB -1.144 28.627 29.700 0.118 0.000 0.756 143 E HN -0.402 7.994 8.360 0.120 0.036 0.459 144 H N 0.944 120.024 119.070 0.016 0.000 2.333 144 H HA -0.119 4.439 4.556 0.003 0.000 0.302 144 H C 2.175 177.492 175.328 -0.019 0.000 1.075 144 H CA 3.144 59.195 56.048 0.005 0.000 1.348 144 H CB 0.286 30.061 29.762 0.021 0.000 1.393 144 H HN -0.445 7.888 8.280 0.253 0.099 0.509 145 L N -0.150 121.122 121.223 0.083 0.000 2.042 145 L HA -0.428 3.897 4.340 -0.024 0.000 0.210 145 L C 1.390 178.202 176.870 -0.096 0.000 1.076 145 L CA 3.928 58.750 54.840 -0.029 0.000 0.749 145 L CB -0.053 41.966 42.059 -0.067 0.000 0.893 145 L HN -0.119 8.188 8.230 0.129 0.000 0.432 146 L N -3.346 117.824 121.223 -0.088 0.000 2.156 146 L HA -0.353 3.891 4.340 -0.160 0.000 0.208 146 L C 1.915 178.729 176.870 -0.092 0.000 1.095 146 L CA 2.651 57.424 54.840 -0.112 0.000 0.770 146 L CB -0.444 41.566 42.059 -0.082 0.000 0.914 146 L HN -0.530 7.669 8.230 -0.041 0.006 0.439 147 A N -1.090 121.678 122.820 -0.087 0.000 1.969 147 A HA -0.266 4.003 4.320 -0.086 0.000 0.218 147 A C 2.277 179.787 177.584 -0.124 0.000 1.169 147 A CA 2.812 54.783 52.037 -0.112 0.000 0.635 147 A CB -0.747 18.154 19.000 -0.165 0.000 0.810 147 A HN -0.395 7.602 8.150 -0.068 0.112 0.445 148 R N -1.172 119.252 120.500 -0.126 0.000 2.052 148 R HA -0.206 4.067 4.340 -0.111 0.000 0.226 148 R C 2.805 179.047 176.300 -0.097 0.000 1.145 148 R CA 2.552 58.586 56.100 -0.109 0.000 0.952 148 R CB -0.021 30.224 30.300 -0.091 0.000 0.847 148 R HN -0.219 7.858 8.270 -0.119 0.121 0.431 149 I N -3.035 117.471 120.570 -0.107 0.000 2.423 149 I HA -0.332 3.775 4.170 -0.105 0.000 0.254 149 I C 1.375 177.436 176.117 -0.092 0.000 1.151 149 I CA 3.221 64.456 61.300 -0.109 0.000 1.421 149 I CB -0.497 37.421 38.000 -0.136 0.000 1.079 149 I HN -0.449 7.692 8.210 -0.115 0.000 0.431 150 A N -0.847 121.922 122.820 -0.086 0.000 1.972 150 A HA -0.227 4.054 4.320 -0.065 0.000 0.219 150 A C 0.720 178.269 177.584 -0.058 0.000 1.169 150 A CA 1.925 53.922 52.037 -0.068 0.000 0.635 150 A CB -0.504 18.458 19.000 -0.063 0.000 0.810 150 A HN -0.377 7.683 8.150 -0.093 0.034 0.446 151 A N -1.306 121.477 122.820 -0.063 0.000 1.828 151 A HA -0.128 4.167 4.320 -0.042 0.000 0.215 151 A C 0.561 178.115 177.584 -0.049 0.000 1.203 151 A CA 1.697 53.703 52.037 -0.052 0.000 0.614 151 A CB 0.921 19.888 19.000 -0.055 0.000 0.844 151 A HN -0.485 7.492 8.150 -0.073 0.129 0.445 152 G N -3.002 105.758 108.800 -0.067 0.000 3.705 152 G HA2 -0.067 3.849 3.960 -0.074 0.000 0.237 152 G HA3 -0.067 3.853 3.960 -0.067 0.000 0.237 152 G C -1.522 173.305 174.900 -0.121 0.000 3.926 152 G CA 0.319 45.371 45.100 -0.080 0.000 0.492 152 G HN -0.450 7.796 8.290 -0.074 0.000 0.257 153 E N 2.471 122.601 120.200 -0.117 0.000 2.370 153 E HA 0.100 4.361 4.350 -0.149 0.000 0.194 153 E C -0.461 176.054 176.600 -0.142 0.000 1.057 153 E CA -1.569 54.752 56.400 -0.131 0.000 1.011 153 E CB 0.155 29.789 29.700 -0.109 0.000 1.132 153 E HN -0.132 8.167 8.360 -0.101 0.000 0.450 154 A N -3.411 119.316 122.820 -0.154 0.000 2.826 154 A HA -0.319 3.926 4.320 -0.125 0.000 0.274 154 A C -0.553 176.979 177.584 -0.087 0.000 1.443 154 A CA 1.278 53.234 52.037 -0.135 0.000 0.833 154 A CB -1.830 17.068 19.000 -0.170 0.000 1.023 154 A HN 0.248 8.204 8.150 -0.158 0.100 0.600 155 A N -2.347 120.424 122.820 -0.082 0.000 2.532 155 A HA -0.025 4.259 4.320 -0.061 0.000 0.273 155 A C -1.336 176.222 177.584 -0.044 0.000 1.342 155 A CA -0.599 51.398 52.037 -0.068 0.000 0.929 155 A CB -0.337 18.609 19.000 -0.090 0.000 1.051 155 A HN 0.106 8.169 8.150 -0.090 0.033 0.521 156 K N -4.271 116.110 120.400 -0.032 0.000 7.484 156 K HA -0.303 4.011 4.320 -0.009 0.000 0.590 156 K C 0.310 176.899 176.600 -0.019 0.000 2.588 156 K CA -0.127 56.153 56.287 -0.013 0.000 2.018 156 K CB 0.832 33.338 32.500 0.010 0.000 2.133 156 K HN -0.422 7.702 8.250 -0.040 0.102 0.239 157 G N 3.091 111.883 108.800 -0.012 0.000 2.396 157 G HA2 -0.252 3.694 3.960 -0.023 0.000 0.214 157 G HA3 -0.252 3.702 3.960 -0.011 0.000 0.214 157 G C 0.601 175.494 174.900 -0.012 0.000 1.166 157 G CA 1.330 46.421 45.100 -0.015 0.000 0.793 157 G HN 0.392 8.678 8.290 -0.006 0.000 0.533 158 D N 1.410 121.808 120.400 -0.003 0.000 2.097 158 D HA -0.137 4.502 4.640 -0.003 0.000 0.195 158 D C 2.682 178.985 176.300 0.004 0.000 0.989 158 D CA 2.561 56.562 54.000 0.000 0.000 0.827 158 D CB 0.080 40.883 40.800 0.004 0.000 0.966 158 D HN 0.073 8.442 8.370 -0.000 0.000 0.456 159 L N -0.957 120.274 121.223 0.013 0.000 2.017 159 L HA -0.332 4.034 4.340 0.044 0.000 0.208 159 L C 1.515 178.372 176.870 -0.021 0.000 1.073 159 L CA 2.429 57.283 54.840 0.022 0.000 0.745 159 L CB -0.185 41.902 42.059 0.047 0.000 0.894 159 L HN -0.274 7.966 8.230 0.015 0.000 0.432 160 A N -1.373 121.423 122.820 -0.041 0.000 1.865 160 A HA -0.444 3.813 4.320 -0.104 0.000 0.217 160 A C 2.240 179.787 177.584 -0.060 0.000 1.191 160 A CA 3.387 55.381 52.037 -0.071 0.000 0.623 160 A CB -1.086 17.874 19.000 -0.068 0.000 0.826 160 A HN -0.459 7.672 8.150 -0.031 0.000 0.444 161 E N -1.889 118.289 120.200 -0.036 0.000 2.160 161 E HA -0.300 4.033 4.350 -0.028 0.000 0.195 161 E C 2.463 179.054 176.600 -0.016 0.000 0.991 161 E CA 2.842 59.227 56.400 -0.024 0.000 0.810 161 E CB -0.225 29.466 29.700 -0.015 0.000 0.742 161 E HN -0.383 7.959 8.360 -0.030 0.000 0.466 162 L N -0.476 120.740 121.223 -0.011 0.000 2.007 162 L HA -0.227 4.119 4.340 0.011 0.000 0.205 162 L C 1.670 178.543 176.870 0.005 0.000 1.073 162 L CA 3.367 58.210 54.840 0.006 0.000 0.744 162 L CB -0.006 42.064 42.059 0.019 0.000 0.898 162 L HN -0.320 7.785 8.230 -0.013 0.117 0.435 163 V N -3.402 116.490 119.914 -0.036 0.000 2.568 163 V HA -0.478 3.633 4.120 -0.015 0.000 0.253 163 V C 2.015 178.048 176.094 -0.101 0.000 1.072 163 V CA 3.801 66.041 62.300 -0.099 0.000 1.084 163 V CB -0.671 30.998 31.823 -0.257 0.000 0.676 163 V HN 0.179 8.343 8.190 -0.044 0.000 0.469 164 R N -1.455 119.003 120.500 -0.070 0.000 2.119 164 R HA -0.214 4.096 4.340 -0.050 0.000 0.222 164 R C 1.877 178.195 176.300 0.030 0.000 1.088 164 R CA 3.113 59.193 56.100 -0.034 0.000 0.984 164 R CB -0.046 30.227 30.300 -0.044 0.000 0.884 164 R HN -0.101 8.003 8.270 -0.066 0.127 0.447 165 R N -1.099 119.419 120.500 0.030 0.000 2.161 165 R HA -0.109 4.252 4.340 0.035 0.000 0.213 165 R C 1.837 178.177 176.300 0.065 0.000 1.055 165 R CA 2.082 58.206 56.100 0.040 0.000 0.996 165 R CB -0.430 29.885 30.300 0.024 0.000 0.901 165 R HN -0.415 7.752 8.270 0.015 0.113 0.456 166 C N -0.584 118.776 119.300 0.101 0.000 2.505 166 C HA -0.155 4.456 4.460 0.077 -0.105 0.279 166 C C 1.261 176.352 174.990 0.168 0.000 1.316 166 C CA 3.608 62.702 59.018 0.126 0.000 1.720 166 C CB 0.327 28.160 27.740 0.154 0.000 2.050 166 C HN -0.037 8.250 8.230 0.094 0.000 0.493 167 Y N -0.494 119.797 120.300 -0.014 0.000 2.109 167 Y HA -0.374 4.170 4.550 -0.010 0.000 0.281 167 Y C 2.070 177.966 175.900 -0.006 0.000 1.113 167 Y CA 3.542 61.634 58.100 -0.014 0.000 1.098 167 Y CB -0.328 38.114 38.460 -0.030 0.000 0.996 167 Y HN -0.529 7.969 8.280 0.363 0.000 0.485 168 R N -3.572 117.031 120.500 0.172 0.000 2.139 168 R HA -0.296 4.095 4.340 0.085 0.000 0.243 168 R C 0.588 176.919 176.300 0.051 0.000 1.145 168 R CA 1.931 58.084 56.100 0.088 0.000 0.976 168 R CB 0.159 30.498 30.300 0.066 0.000 0.866 168 R HN -0.607 7.782 8.270 0.199 0.000 0.449 169 E N -2.179 118.051 120.200 0.050 0.000 2.460 169 E HA 0.190 4.551 4.350 0.019 0.000 0.249 169 E C -1.417 175.196 176.600 0.023 0.000 0.962 169 E CA -0.646 55.770 56.400 0.028 0.000 0.787 169 E CB 0.681 30.396 29.700 0.025 0.000 1.341 169 E HN -0.795 7.585 8.360 0.071 0.023 0.407 170 E N 3.302 123.505 120.200 0.004 0.000 2.204 170 E HA -0.208 4.294 4.350 -0.000 -0.153 0.194 170 E C 0.174 176.774 176.600 0.000 0.000 0.989 170 E CA 2.135 58.531 56.400 -0.007 0.000 0.824 170 E CB 0.857 30.538 29.700 -0.031 0.000 0.756 170 E HN 0.570 8.928 8.360 -0.003 0.000 0.477 171 E N 0.000 120.201 120.200 0.001 0.000 2.725 171 E HA 0.000 4.352 4.350 0.003 0.000 0.291 171 E CA 0.000 56.401 56.400 0.002 0.000 0.976 171 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 171 E HN 0.000 8.337 8.360 0.002 0.024 0.440