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 1nyc_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMYQLQFIN LVYDTTKLTH LEQTNINLFI GNWSNHQLQK SICIRHGDDT DATA SEQUENCE SHNQYHILFI DTAHQRIKFS SFDNEEIIYI LDYDDTQHIL MQTSSKQGIG DATA SEQUENCE TSRPIVYERL V 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G HA3 0.000 3.938 3.960 -0.037 0.000 0.244 -1 G C 0.000 174.936 174.900 0.061 0.000 0.946 -1 G CA 0.000 45.131 45.100 0.051 0.000 0.502 0 S N 0.944 116.702 115.700 0.097 0.000 2.585 0 S HA 0.663 5.111 4.470 -0.037 0.000 0.273 0 S C 0.518 175.207 174.600 0.148 0.000 1.339 0 S CA -0.246 58.022 58.200 0.113 0.000 1.028 0 S CB 1.268 64.539 63.200 0.118 0.000 0.906 0 S HN 0.219 8.529 8.310 -0.000 0.000 0.528 1 M N 2.083 121.761 119.600 0.131 0.000 2.250 1 M HA 0.303 4.761 4.480 -0.037 0.000 0.344 1 M C -0.545 175.936 176.300 0.301 0.000 1.150 1 M CA -0.064 55.323 55.300 0.145 0.000 1.147 1 M CB 0.479 33.132 32.600 0.088 0.000 1.498 1 M HN 0.692 8.982 8.290 -0.000 0.000 0.461 2 Y N 0.526 120.836 120.300 0.016 0.000 2.374 2 Y HA 0.224 4.785 4.550 0.018 0.000 0.322 2 Y C 0.454 176.362 175.900 0.012 0.000 1.275 2 Y CA -1.104 57.005 58.100 0.015 0.000 1.307 2 Y CB 1.105 39.581 38.460 0.028 0.000 1.282 2 Y HN 0.517 8.797 8.280 -0.000 0.000 0.509 3 Q N 2.476 122.360 119.800 0.141 0.000 2.267 3 Q HA 0.332 4.650 4.340 -0.037 0.000 0.255 3 Q C -1.846 174.194 176.000 0.067 0.000 0.923 3 Q CA -0.796 55.053 55.803 0.077 0.000 0.925 3 Q CB 1.168 29.929 28.738 0.038 0.000 1.195 3 Q HN 0.542 8.812 8.270 -0.000 0.000 0.417 4 L N 3.994 125.212 121.223 -0.008 0.000 2.319 4 L HA 0.368 4.685 4.340 -0.037 0.000 0.281 4 L C -1.174 175.517 176.870 -0.297 0.000 1.005 4 L CA -0.105 54.643 54.840 -0.153 0.000 0.828 4 L CB 1.841 43.763 42.059 -0.228 0.000 1.227 4 L HN 0.778 9.008 8.230 -0.000 0.000 0.415 5 Q N 3.998 123.640 119.800 -0.262 0.000 2.271 5 Q HA 0.458 4.776 4.340 -0.037 0.000 0.258 5 Q C -1.584 174.201 176.000 -0.358 0.000 0.936 5 Q CA -0.557 55.125 55.803 -0.201 0.000 0.909 5 Q CB 1.038 29.763 28.738 -0.022 0.000 1.253 5 Q HN 0.632 8.902 8.270 -0.000 0.000 0.440 6 F N 3.918 123.907 119.950 0.065 0.000 2.404 6 F HA 0.460 4.963 4.527 -0.041 0.000 0.339 6 F C 0.068 175.888 175.800 0.033 0.000 1.105 6 F CA -0.645 57.383 58.000 0.046 0.000 1.087 6 F CB 1.022 40.053 39.000 0.053 0.000 1.143 6 F HN 0.379 8.679 8.300 -0.000 0.000 0.491 7 I N 3.874 124.504 120.570 0.099 0.000 2.448 7 I HA 0.246 4.394 4.170 -0.037 0.000 0.281 7 I C -0.892 175.215 176.117 -0.016 0.000 1.027 7 I CA -0.640 60.586 61.300 -0.122 0.000 1.111 7 I CB 1.088 38.797 38.000 -0.486 0.000 1.236 7 I HN 0.501 8.711 8.210 -0.000 0.000 0.452 8 N N 7.971 126.737 118.700 0.110 0.000 2.546 8 N HA 0.399 5.117 4.740 -0.037 0.000 0.238 8 N C -0.619 174.930 175.510 0.065 0.000 0.984 8 N CA -0.404 52.687 53.050 0.068 0.000 0.935 8 N CB 1.776 40.286 38.487 0.040 0.000 1.122 8 N HN 0.470 8.850 8.380 -0.000 0.000 0.510 9 L N 1.757 123.007 121.223 0.045 0.000 2.418 9 L HA 0.250 4.568 4.340 -0.037 0.000 0.274 9 L C 0.144 177.171 176.870 0.262 0.000 1.135 9 L CA -0.411 54.500 54.840 0.119 0.000 0.870 9 L CB 0.532 42.648 42.059 0.096 0.000 1.154 9 L HN 0.030 8.260 8.230 -0.000 0.000 0.462 10 V N 5.352 125.446 119.914 0.300 0.000 2.328 10 V HA 0.441 4.539 4.120 -0.037 0.000 0.278 10 V C -0.671 175.662 176.094 0.399 0.000 1.021 10 V CA -0.485 61.986 62.300 0.285 0.000 0.838 10 V CB 0.535 32.559 31.823 0.335 0.000 0.999 10 V HN 0.640 8.830 8.190 -0.000 0.000 0.447 11 Y N 1.302 121.756 120.300 0.256 0.000 2.558 11 Y HA 0.617 5.144 4.550 -0.039 0.000 0.333 11 Y C -0.971 175.066 175.900 0.228 0.000 1.125 11 Y CA -1.581 56.620 58.100 0.169 0.000 1.039 11 Y CB 1.358 39.830 38.460 0.020 0.000 1.331 11 Y HN 0.462 8.742 8.280 -0.000 0.000 0.456 12 D N 1.798 122.349 120.400 0.253 0.000 2.393 12 D HA 0.123 4.741 4.640 -0.037 0.000 0.232 12 D C 0.782 177.216 176.300 0.223 0.000 1.192 12 D CA 0.345 54.450 54.000 0.175 0.000 0.882 12 D CB 1.669 42.546 40.800 0.128 0.000 1.038 12 D HN 0.819 9.189 8.370 -0.000 0.000 0.499 13 T N 1.561 116.247 114.554 0.221 0.000 3.035 13 T HA -0.131 4.197 4.350 -0.037 0.000 0.268 13 T C 1.820 176.605 174.700 0.142 0.000 1.109 13 T CA 1.856 64.097 62.100 0.235 0.000 1.119 13 T CB -0.021 68.985 68.868 0.231 0.000 0.900 13 T HN 0.599 8.839 8.240 -0.000 0.000 0.503 14 T N -0.757 113.864 114.554 0.112 0.000 3.007 14 T HA 0.029 4.357 4.350 -0.037 0.000 0.270 14 T C 1.610 176.352 174.700 0.070 0.000 1.107 14 T CA 0.580 62.728 62.100 0.080 0.000 1.118 14 T CB -0.123 68.782 68.868 0.061 0.000 0.889 14 T HN 0.220 8.460 8.240 -0.000 0.000 0.506 15 K N 0.666 121.114 120.400 0.080 0.000 2.374 15 K HA 0.396 4.694 4.320 -0.037 0.000 0.196 15 K C 0.541 177.170 176.600 0.048 0.000 1.023 15 K CA -0.036 56.289 56.287 0.063 0.000 1.103 15 K CB 0.185 32.726 32.500 0.069 0.000 0.848 15 K HN 0.452 8.702 8.250 -0.000 0.000 0.528 16 L N 1.529 122.783 121.223 0.050 0.000 2.352 16 L HA 0.236 4.554 4.340 -0.037 0.000 0.269 16 L C 0.838 177.715 176.870 0.013 0.000 1.034 16 L CA -0.764 54.082 54.840 0.011 0.000 0.806 16 L CB 1.342 43.392 42.059 -0.015 0.000 1.244 16 L HN 0.017 8.247 8.230 -0.000 0.000 0.447 17 T N -3.720 110.828 114.554 -0.010 0.000 2.868 17 T HA 0.022 4.350 4.350 -0.037 0.000 0.292 17 T C 0.992 175.700 174.700 0.015 0.000 1.028 17 T CA -0.180 61.928 62.100 0.012 0.000 1.059 17 T CB 0.836 69.702 68.868 -0.004 0.000 0.991 17 T HN 0.660 8.900 8.240 -0.000 0.000 0.531 18 H N 0.716 119.771 119.070 -0.025 0.000 2.352 18 H HA -0.059 4.475 4.556 -0.036 0.000 0.299 18 H C 1.787 177.088 175.328 -0.045 0.000 1.097 18 H CA 2.068 58.099 56.048 -0.027 0.000 1.311 18 H CB -0.314 29.435 29.762 -0.021 0.000 1.377 18 H HN 0.490 8.770 8.280 -0.000 0.000 0.504 19 L N 0.755 121.934 121.223 -0.073 0.000 2.046 19 L HA -0.110 4.208 4.340 -0.037 0.000 0.208 19 L C 2.030 178.793 176.870 -0.179 0.000 1.077 19 L CA 1.875 56.636 54.840 -0.132 0.000 0.747 19 L CB -0.583 41.439 42.059 -0.062 0.000 0.896 19 L HN 0.369 8.599 8.230 -0.000 0.000 0.432 20 E N -0.998 119.108 120.200 -0.156 0.000 2.077 20 E HA -0.265 4.063 4.350 -0.037 0.000 0.193 20 E C 2.146 178.616 176.600 -0.216 0.000 0.989 20 E CA 1.454 57.744 56.400 -0.183 0.000 0.800 20 E CB -0.132 29.465 29.700 -0.172 0.000 0.746 20 E HN 0.642 9.002 8.360 -0.000 0.000 0.452 21 Q N -0.039 119.634 119.800 -0.212 0.000 2.061 21 Q HA -0.157 4.161 4.340 -0.037 0.000 0.204 21 Q C 2.303 178.169 176.000 -0.223 0.000 0.984 21 Q CA 1.905 57.586 55.803 -0.203 0.000 0.846 21 Q CB -0.212 28.436 28.738 -0.150 0.000 0.902 21 Q HN 0.216 8.486 8.270 -0.000 0.000 0.421 22 T N 1.151 115.517 114.554 -0.314 0.000 2.720 22 T HA -0.150 4.178 4.350 -0.037 0.000 0.268 22 T C 1.542 176.110 174.700 -0.220 0.000 1.037 22 T CA 1.310 63.238 62.100 -0.287 0.000 1.144 22 T CB -0.274 68.395 68.868 -0.332 0.000 0.864 22 T HN 0.307 8.547 8.240 -0.000 0.000 0.444 23 N N 0.814 119.396 118.700 -0.197 0.000 2.106 23 N HA -0.000 4.718 4.740 -0.037 0.000 0.188 23 N C 1.976 177.465 175.510 -0.036 0.000 1.029 23 N CA 1.110 54.075 53.050 -0.142 0.000 0.848 23 N CB -0.243 38.180 38.487 -0.106 0.000 1.007 23 N HN 0.372 8.752 8.380 -0.000 0.000 0.423 24 I N 1.713 122.243 120.570 -0.066 0.000 2.208 24 I HA -0.251 3.897 4.170 -0.037 0.000 0.245 24 I C 1.577 177.730 176.117 0.060 0.000 1.097 24 I CA 0.920 62.224 61.300 0.007 0.000 1.363 24 I CB -0.317 37.533 38.000 -0.249 0.000 1.051 24 I HN 0.071 8.281 8.210 -0.000 0.000 0.413 25 N N 0.928 119.602 118.700 -0.043 0.000 2.364 25 N HA -0.107 4.611 4.740 -0.037 0.000 0.183 25 N C 1.832 177.310 175.510 -0.054 0.000 1.022 25 N CA 1.022 54.060 53.050 -0.020 0.000 0.883 25 N CB -0.376 38.083 38.487 -0.047 0.000 0.965 25 N HN 0.368 8.748 8.380 -0.000 0.000 0.438 26 L N -0.974 120.108 121.223 -0.235 0.000 2.261 26 L HA -0.110 4.208 4.340 -0.037 0.000 0.216 26 L C 1.067 177.700 176.870 -0.396 0.000 1.114 26 L CA 1.003 55.597 54.840 -0.410 0.000 0.777 26 L CB -0.349 41.203 42.059 -0.846 0.000 0.910 26 L HN 0.105 8.335 8.230 -0.000 0.000 0.440 27 F N -1.182 118.858 119.950 0.150 0.000 2.720 27 F HA 0.246 4.748 4.527 -0.041 0.000 0.301 27 F C 1.140 177.131 175.800 0.318 0.000 1.103 27 F CA -0.512 57.561 58.000 0.122 0.000 1.291 27 F CB 0.297 39.281 39.000 -0.026 0.000 1.086 27 F HN -0.177 8.123 8.300 -0.000 0.000 0.592 28 I N 1.104 121.900 120.570 0.378 0.000 2.533 28 I HA 0.409 4.557 4.170 -0.037 0.000 0.284 28 I C 0.769 177.089 176.117 0.337 0.000 1.109 28 I CA 0.437 61.927 61.300 0.317 0.000 1.412 28 I CB 0.007 38.120 38.000 0.188 0.000 1.396 28 I HN 0.279 8.489 8.210 -0.000 0.000 0.543 29 G N 6.082 115.053 108.800 0.284 0.000 2.352 29 G HA2 -0.001 3.937 3.960 -0.037 0.000 0.283 29 G HA3 -0.001 3.937 3.960 -0.037 0.000 0.283 29 G C -1.652 173.114 174.900 -0.223 0.000 1.308 29 G CA -0.821 44.227 45.100 -0.087 0.000 0.892 29 G HN 0.473 8.763 8.290 -0.000 0.000 0.504 30 N N -0.014 118.358 118.700 -0.546 0.000 2.372 30 N HA 0.610 5.328 4.740 -0.037 0.000 0.285 30 N C -1.546 173.665 175.510 -0.499 0.000 1.008 30 N CA -0.077 52.784 53.050 -0.314 0.000 0.880 30 N CB 1.723 40.102 38.487 -0.180 0.000 1.239 30 N HN 0.490 8.870 8.380 -0.000 0.000 0.484 31 W N 0.518 121.846 121.300 0.045 0.000 3.032 31 W HA 0.476 5.117 4.660 -0.032 0.000 0.335 31 W C 0.006 176.673 176.519 0.247 0.000 1.154 31 W CA -0.658 56.760 57.345 0.121 0.000 1.204 31 W CB 1.571 31.083 29.460 0.085 0.000 1.416 31 W HN 0.400 8.580 8.180 -0.000 0.000 0.521 32 S N 1.419 117.467 115.700 0.579 0.000 2.564 32 S HA 0.560 5.008 4.470 -0.037 0.000 0.274 32 S C -1.565 173.247 174.600 0.353 0.000 1.124 32 S CA -0.942 57.566 58.200 0.514 0.000 0.869 32 S CB 2.072 65.495 63.200 0.372 0.000 1.105 32 S HN 0.490 8.800 8.310 -0.000 0.000 0.472 33 N N 0.217 119.018 118.700 0.167 0.000 2.448 33 N HA 0.221 4.939 4.740 -0.037 0.000 0.279 33 N C 0.147 175.672 175.510 0.025 0.000 1.025 33 N CA -0.257 52.736 53.050 -0.094 0.000 0.898 33 N CB 1.588 39.740 38.487 -0.559 0.000 1.303 33 N HN 0.954 9.334 8.380 -0.000 0.000 0.495 34 H N 2.912 122.001 119.070 0.031 0.000 2.357 34 H HA -0.056 4.473 4.556 -0.045 0.000 0.301 34 H C 1.781 177.059 175.328 -0.084 0.000 1.082 34 H CA 2.289 58.376 56.048 0.066 0.000 1.342 34 H CB 0.454 30.281 29.762 0.108 0.000 1.389 34 H HN 0.694 8.974 8.280 -0.000 0.000 0.511 35 Q N -0.012 119.715 119.800 -0.121 0.000 2.050 35 Q HA -0.112 4.205 4.340 -0.037 0.000 0.202 35 Q C 1.993 177.846 176.000 -0.245 0.000 0.980 35 Q CA 1.812 57.507 55.803 -0.179 0.000 0.840 35 Q CB -0.017 28.672 28.738 -0.082 0.000 0.898 35 Q HN 0.564 8.834 8.270 -0.000 0.000 0.424 36 L N 0.061 121.139 121.223 -0.242 0.000 2.492 36 L HA 0.005 4.323 4.340 -0.037 0.000 0.223 36 L C 0.342 177.000 176.870 -0.353 0.000 1.132 36 L CA 0.254 54.956 54.840 -0.230 0.000 0.850 36 L CB -0.059 41.905 42.059 -0.158 0.000 0.966 36 L HN 0.327 8.557 8.230 -0.000 0.000 0.454 37 Q N 0.735 120.154 119.800 -0.634 0.000 2.452 37 Q HA -0.232 4.086 4.340 -0.037 0.000 0.318 37 Q C -0.020 175.479 176.000 -0.834 0.000 1.386 37 Q CA 0.843 55.868 55.803 -1.296 0.000 0.872 37 Q CB -1.265 26.980 28.738 -0.821 0.000 1.151 37 Q HN 0.420 8.690 8.270 -0.000 0.000 0.417 38 K N 0.223 120.379 120.400 -0.407 0.000 2.468 38 K HA 0.605 4.903 4.320 -0.037 0.000 0.252 38 K C -1.293 175.495 176.600 0.312 0.000 0.932 38 K CA -0.410 55.896 56.287 0.032 0.000 0.794 38 K CB 2.240 34.792 32.500 0.087 0.000 1.241 38 K HN 0.057 8.307 8.250 -0.000 0.000 0.428 39 S N 4.211 120.093 115.700 0.304 0.000 2.566 39 S HA 0.696 5.144 4.470 -0.037 0.000 0.298 39 S C -0.758 173.914 174.600 0.119 0.000 1.083 39 S CA -0.945 57.430 58.200 0.292 0.000 0.978 39 S CB 0.653 63.978 63.200 0.209 0.000 1.073 39 S HN 0.570 8.880 8.310 -0.000 0.000 0.491 40 I N 0.990 121.607 120.570 0.078 0.000 2.545 40 I HA 0.687 4.835 4.170 -0.037 0.000 0.292 40 I C -0.920 175.225 176.117 0.046 0.000 1.040 40 I CA -0.895 60.377 61.300 -0.048 0.000 1.068 40 I CB 1.529 39.401 38.000 -0.214 0.000 1.251 40 I HN 0.638 8.848 8.210 -0.000 0.000 0.424 41 C N 7.907 127.192 119.300 -0.025 0.000 2.291 41 C HA 0.636 5.074 4.460 -0.037 0.000 0.322 41 C C -0.107 174.959 174.990 0.127 0.000 1.205 41 C CA -0.437 58.629 59.018 0.080 0.000 1.495 41 C CB -0.780 27.012 27.740 0.087 0.000 2.127 41 C HN 0.752 8.982 8.230 -0.000 0.000 0.452 42 I N 6.677 127.353 120.570 0.177 0.000 2.321 42 I HA 0.561 4.709 4.170 -0.037 0.000 0.291 42 I C 0.344 176.546 176.117 0.141 0.000 0.998 42 I CA -0.120 61.248 61.300 0.114 0.000 1.227 42 I CB 0.781 38.854 38.000 0.122 0.000 1.368 42 I HN 0.610 8.820 8.210 -0.000 0.000 0.466 43 R N 2.967 123.530 120.500 0.104 0.000 2.836 43 R HA 0.349 4.667 4.340 -0.037 0.000 0.269 43 R C -0.788 175.604 176.300 0.154 0.000 1.010 43 R CA -1.013 55.162 56.100 0.126 0.000 0.930 43 R CB 2.136 32.496 30.300 0.100 0.000 1.218 43 R HN 0.599 8.869 8.270 -0.000 0.000 0.473 44 H N 0.469 119.559 119.070 0.033 0.000 2.934 44 H HA 0.231 4.763 4.556 -0.039 0.000 0.273 44 H C -0.054 175.213 175.328 -0.101 0.000 1.121 44 H CA -0.338 55.679 56.048 -0.052 0.000 1.451 44 H CB 0.651 30.349 29.762 -0.107 0.000 1.469 44 H HN 0.732 9.012 8.280 -0.000 0.000 0.476 45 G N 3.508 112.303 108.800 -0.008 0.000 2.641 45 G HA2 0.318 4.255 3.960 -0.037 0.000 0.239 45 G HA3 0.318 4.255 3.960 -0.037 0.000 0.239 45 G C -0.785 173.990 174.900 -0.208 0.000 1.402 45 G CA -0.098 44.935 45.100 -0.112 0.000 1.046 45 G HN 0.808 9.098 8.290 -0.000 0.000 0.565 46 D N -3.540 116.782 120.400 -0.131 0.000 2.970 46 D HA 0.161 4.779 4.640 -0.037 0.000 0.344 46 D C -0.051 176.230 176.300 -0.032 0.000 1.365 46 D CA -0.501 53.439 54.000 -0.100 0.000 0.910 46 D CB -0.163 40.547 40.800 -0.150 0.000 1.445 46 D HN 0.164 8.534 8.370 -0.000 0.000 0.532 47 D N -0.661 119.739 120.400 -0.000 0.000 2.309 47 D HA -0.063 4.555 4.640 -0.037 0.000 0.212 47 D C 1.704 178.000 176.300 -0.007 0.000 0.968 47 D CA 2.071 56.089 54.000 0.030 0.000 0.882 47 D CB -0.383 40.440 40.800 0.037 0.000 0.918 47 D HN 0.601 8.971 8.370 -0.000 0.000 0.503 48 T N -2.647 111.891 114.554 -0.026 0.000 3.088 48 T HA 0.072 4.400 4.350 -0.037 0.000 0.259 48 T C 1.050 175.745 174.700 -0.008 0.000 1.122 48 T CA -0.212 61.876 62.100 -0.020 0.000 1.095 48 T CB 0.085 68.941 68.868 -0.020 0.000 0.930 48 T HN -0.196 8.044 8.240 -0.000 0.000 0.508 49 S N 1.204 116.882 115.700 -0.035 0.000 2.592 49 S HA 0.278 4.726 4.470 -0.037 0.000 0.271 49 S C 0.083 174.669 174.600 -0.023 0.000 1.326 49 S CA -0.678 57.513 58.200 -0.014 0.000 1.024 49 S CB 0.372 63.535 63.200 -0.062 0.000 0.921 49 S HN 0.483 8.793 8.310 -0.000 0.000 0.527 50 H N 1.417 120.417 119.070 -0.117 0.000 2.490 50 H HA 0.253 4.789 4.556 -0.034 0.000 0.354 50 H C 0.249 175.516 175.328 -0.101 0.000 1.365 50 H CA -0.602 55.382 56.048 -0.106 0.000 1.413 50 H CB 0.376 30.086 29.762 -0.087 0.000 1.631 50 H HN 0.629 8.909 8.280 -0.000 0.000 0.607 51 N N 1.175 119.901 118.700 0.044 0.000 2.725 51 N HA -0.197 4.521 4.740 -0.037 0.000 0.251 51 N C -0.777 174.712 175.510 -0.036 0.000 1.031 51 N CA 0.626 53.715 53.050 0.066 0.000 0.720 51 N CB -0.912 37.722 38.487 0.244 0.000 0.930 51 N HN 0.570 8.950 8.380 -0.000 0.000 0.543 52 Q N -0.124 119.453 119.800 -0.372 0.000 2.288 52 Q HA 0.424 4.742 4.340 -0.037 0.000 0.254 52 Q C -0.634 174.885 176.000 -0.802 0.000 0.932 52 Q CA 0.163 55.553 55.803 -0.688 0.000 0.902 52 Q CB 0.681 28.553 28.738 -1.443 0.000 1.203 52 Q HN 0.237 8.507 8.270 -0.000 0.000 0.415 53 Y N -0.104 120.018 120.300 -0.297 0.000 2.462 53 Y HA 0.289 4.817 4.550 -0.037 0.000 0.346 53 Y C -0.597 175.538 175.900 0.391 0.000 0.976 53 Y CA -0.980 57.186 58.100 0.110 0.000 1.044 53 Y CB 1.640 40.119 38.460 0.033 0.000 1.230 53 Y HN 0.626 8.906 8.280 -0.000 0.000 0.455 54 H N 2.724 122.150 119.070 0.594 0.000 2.459 54 H HA 0.545 5.079 4.556 -0.037 0.000 0.332 54 H C -0.902 174.648 175.328 0.369 0.000 1.094 54 H CA -0.619 55.708 56.048 0.464 0.000 1.224 54 H CB 0.708 30.652 29.762 0.302 0.000 1.449 54 H HN 0.619 8.899 8.280 -0.000 0.000 0.484 55 I N 7.129 127.601 120.570 -0.164 0.000 2.416 55 I HA -0.039 4.109 4.170 -0.037 0.000 0.288 55 I C 0.788 176.765 176.117 -0.234 0.000 1.051 55 I CA 0.083 61.322 61.300 -0.101 0.000 1.375 55 I CB 0.991 38.906 38.000 -0.142 0.000 1.407 55 I HN 0.660 8.870 8.210 -0.000 0.000 0.516 56 L N 6.172 127.421 121.223 0.042 0.000 2.253 56 L HA 0.206 4.524 4.340 -0.037 0.000 0.205 56 L C 0.025 177.022 176.870 0.211 0.000 1.078 56 L CA 0.750 55.660 54.840 0.117 0.000 0.805 56 L CB 0.134 42.294 42.059 0.168 0.000 0.963 56 L HN 0.442 8.672 8.230 -0.000 0.000 0.459 57 F N -0.291 119.654 119.950 -0.007 0.000 2.628 57 F HA 0.513 5.018 4.527 -0.037 0.000 0.309 57 F C -1.301 174.487 175.800 -0.020 0.000 1.108 57 F CA -1.139 56.856 58.000 -0.010 0.000 0.971 57 F CB 1.537 40.541 39.000 0.007 0.000 1.279 57 F HN -0.293 8.007 8.300 -0.000 0.000 0.441 58 I N 4.536 124.746 120.570 -0.599 0.000 2.390 58 I HA 0.244 4.392 4.170 -0.037 0.000 0.283 58 I C -1.030 174.617 176.117 -0.784 0.000 1.016 58 I CA -0.589 60.418 61.300 -0.489 0.000 1.151 58 I CB 1.301 39.091 38.000 -0.350 0.000 1.293 58 I HN 0.382 8.592 8.210 -0.000 0.000 0.458 59 D N 5.030 125.166 120.400 -0.440 0.000 2.441 59 D HA 0.085 4.703 4.640 -0.037 0.000 0.221 59 D C 1.284 177.531 176.300 -0.088 0.000 1.156 59 D CA -0.243 53.636 54.000 -0.201 0.000 0.896 59 D CB 1.125 42.053 40.800 0.212 0.000 1.028 59 D HN 0.640 9.010 8.370 -0.000 0.000 0.509 60 T N 0.413 114.879 114.554 -0.147 0.000 3.088 60 T HA 0.112 4.440 4.350 -0.037 0.000 0.259 60 T C 1.681 176.310 174.700 -0.117 0.000 1.122 60 T CA 0.537 62.565 62.100 -0.120 0.000 1.095 60 T CB 0.224 69.012 68.868 -0.133 0.000 0.930 60 T HN 0.224 8.464 8.240 -0.000 0.000 0.508 61 A N 1.404 124.143 122.820 -0.136 0.000 1.930 61 A HA 0.079 4.377 4.320 -0.037 0.000 0.215 61 A C 1.688 178.990 177.584 -0.470 0.000 1.176 61 A CA 1.002 52.852 52.037 -0.312 0.000 0.632 61 A CB -0.492 18.282 19.000 -0.377 0.000 0.819 61 A HN 0.732 8.882 8.150 -0.000 0.000 0.445 62 H N -2.305 116.796 119.070 0.051 0.000 2.785 62 H HA 0.335 4.868 4.556 -0.038 0.000 0.268 62 H C -0.590 174.799 175.328 0.102 0.000 1.153 62 H CA -0.168 55.925 56.048 0.075 0.000 1.111 62 H CB 0.605 30.419 29.762 0.087 0.000 1.633 62 H HN 0.323 8.603 8.280 -0.000 0.000 0.576 63 Q N 0.827 120.711 119.800 0.141 0.000 2.459 63 Q HA -0.190 4.128 4.340 -0.037 0.000 0.322 63 Q C -0.773 175.414 176.000 0.311 0.000 1.427 63 Q CA 0.559 56.461 55.803 0.164 0.000 0.861 63 Q CB -1.191 27.607 28.738 0.099 0.000 1.137 63 Q HN 0.534 8.804 8.270 -0.000 0.000 0.394 64 R N 0.529 121.163 120.500 0.222 0.000 2.686 64 R HA 0.815 5.132 4.340 -0.037 0.000 0.283 64 R C -0.150 176.191 176.300 0.068 0.000 0.978 64 R CA -0.967 55.227 56.100 0.157 0.000 0.897 64 R CB 1.690 32.089 30.300 0.165 0.000 1.192 64 R HN 0.399 8.669 8.270 -0.000 0.000 0.457 65 I N -1.505 119.025 120.570 -0.066 0.000 2.608 65 I HA 0.568 4.716 4.170 -0.037 0.000 0.295 65 I C -0.969 175.183 176.117 0.059 0.000 1.049 65 I CA -0.974 60.312 61.300 -0.023 0.000 1.063 65 I CB 2.286 40.227 38.000 -0.099 0.000 1.248 65 I HN 0.281 8.491 8.210 -0.000 0.000 0.424 66 K N 5.879 126.368 120.400 0.148 0.000 2.270 66 K HA 0.710 5.007 4.320 -0.037 0.000 0.255 66 K C -1.402 175.339 176.600 0.235 0.000 0.936 66 K CA -0.543 55.812 56.287 0.113 0.000 0.809 66 K CB 2.480 35.048 32.500 0.113 0.000 1.131 66 K HN 0.728 8.978 8.250 -0.000 0.000 0.427 67 F N -1.561 118.447 119.950 0.096 0.000 2.713 67 F HA 0.603 5.107 4.527 -0.039 0.000 0.311 67 F C -0.913 175.057 175.800 0.283 0.000 1.141 67 F CA -0.990 57.096 58.000 0.145 0.000 0.939 67 F CB 1.350 40.395 39.000 0.075 0.000 1.325 67 F HN 0.474 8.774 8.300 -0.000 0.000 0.453 68 S N 0.111 116.141 115.700 0.551 0.000 2.618 68 S HA 0.716 5.164 4.470 -0.037 0.000 0.277 68 S C -0.748 174.181 174.600 0.549 0.000 1.138 68 S CA -0.321 58.190 58.200 0.519 0.000 0.844 68 S CB 1.074 64.463 63.200 0.314 0.000 1.127 68 S HN 1.494 9.803 8.310 -0.000 0.000 0.474 69 S N 0.840 116.723 115.700 0.305 0.000 2.579 69 S HA 0.320 4.768 4.470 -0.037 0.000 0.275 69 S C 0.713 175.394 174.600 0.135 0.000 1.345 69 S CA -0.511 57.562 58.200 -0.211 0.000 1.031 69 S CB -0.424 62.599 63.200 -0.295 0.000 0.892 69 S HN 0.554 8.864 8.310 -0.000 0.000 0.529 70 F N 1.235 121.092 119.950 -0.155 0.000 2.087 70 F HA -0.091 4.417 4.527 -0.032 0.000 0.299 70 F C 1.819 177.592 175.800 -0.046 0.000 1.100 70 F CA 1.608 59.571 58.000 -0.063 0.000 1.226 70 F CB -0.596 38.355 39.000 -0.081 0.000 0.983 70 F HN 0.589 8.889 8.300 -0.000 0.000 0.479 71 D N -1.601 118.880 120.400 0.136 0.000 2.440 71 D HA 0.047 4.665 4.640 -0.037 0.000 0.216 71 D C -0.013 176.320 176.300 0.054 0.000 1.150 71 D CA 0.191 54.231 54.000 0.066 0.000 0.832 71 D CB -0.211 40.621 40.800 0.054 0.000 0.992 71 D HN 0.087 8.457 8.370 -0.000 0.000 0.502 72 N N 1.136 119.879 118.700 0.072 0.000 2.841 72 N HA 0.054 4.772 4.740 -0.037 0.000 0.257 72 N C 0.629 176.197 175.510 0.097 0.000 1.396 72 N CA -0.102 52.992 53.050 0.075 0.000 0.823 72 N CB 0.698 39.234 38.487 0.081 0.000 1.162 72 N HN -0.147 8.233 8.380 -0.000 0.000 0.503 73 E N 0.013 120.260 120.200 0.078 0.000 2.267 73 E HA -0.187 4.141 4.350 -0.037 0.000 0.197 73 E C 0.539 177.181 176.600 0.070 0.000 0.998 73 E CA 0.783 57.234 56.400 0.084 0.000 0.830 73 E CB 0.430 30.163 29.700 0.056 0.000 0.751 73 E HN 0.441 8.801 8.360 -0.000 0.000 0.491 74 E N 0.421 120.653 120.200 0.052 0.000 2.077 74 E HA -0.067 4.260 4.350 -0.037 0.000 0.193 74 E C 0.274 176.885 176.600 0.019 0.000 0.989 74 E CA 0.741 57.159 56.400 0.029 0.000 0.800 74 E CB 0.120 29.833 29.700 0.022 0.000 0.746 74 E HN 0.187 8.547 8.360 -0.000 0.000 0.452 75 I N 1.979 122.572 120.570 0.038 0.000 2.312 75 I HA 0.081 4.229 4.170 -0.037 0.000 0.291 75 I C -0.302 175.823 176.117 0.013 0.000 1.031 75 I CA -0.407 60.887 61.300 -0.010 0.000 1.293 75 I CB 0.836 38.833 38.000 -0.005 0.000 1.403 75 I HN -0.073 8.137 8.210 -0.000 0.000 0.484 76 I N 7.343 127.863 120.570 -0.083 0.000 2.377 76 I HA 0.280 4.428 4.170 -0.037 0.000 0.293 76 I C -0.397 175.569 176.117 -0.251 0.000 0.987 76 I CA -0.675 60.579 61.300 -0.077 0.000 1.185 76 I CB 1.010 38.971 38.000 -0.064 0.000 1.341 76 I HN 0.347 8.557 8.210 -0.000 0.000 0.455 77 Y N 6.042 126.076 120.300 -0.443 0.000 2.342 77 Y HA 0.576 5.103 4.550 -0.038 0.000 0.334 77 Y C 0.307 175.815 175.900 -0.654 0.000 1.067 77 Y CA -0.546 57.147 58.100 -0.679 0.000 1.128 77 Y CB 1.605 39.244 38.460 -1.369 0.000 1.200 77 Y HN 0.312 8.592 8.280 -0.000 0.000 0.464 78 I N 4.730 125.146 120.570 -0.256 0.000 2.478 78 I HA 0.343 4.491 4.170 -0.037 0.000 0.287 78 I C -1.104 174.929 176.117 -0.140 0.000 1.042 78 I CA -0.576 60.625 61.300 -0.165 0.000 1.067 78 I CB 1.648 39.590 38.000 -0.096 0.000 1.233 78 I HN 0.362 8.572 8.210 -0.000 0.000 0.431 79 L N 5.565 126.670 121.223 -0.196 0.000 2.309 79 L HA 0.556 4.874 4.340 -0.037 0.000 0.282 79 L C -0.675 176.062 176.870 -0.222 0.000 1.036 79 L CA -0.493 54.142 54.840 -0.343 0.000 0.806 79 L CB 1.410 42.926 42.059 -0.905 0.000 1.220 79 L HN 0.514 8.744 8.230 -0.000 0.000 0.429 80 D N 1.019 121.445 120.400 0.044 0.000 2.619 80 D HA 0.201 4.819 4.640 -0.037 0.000 0.241 80 D C -1.365 175.215 176.300 0.466 0.000 1.087 80 D CA -0.374 53.782 54.000 0.259 0.000 0.851 80 D CB 2.838 43.725 40.800 0.145 0.000 1.474 80 D HN 0.255 8.625 8.370 -0.000 0.000 0.478 81 Y N 1.686 122.189 120.300 0.339 0.000 2.316 81 Y HA 0.114 4.641 4.550 -0.038 0.000 0.331 81 Y C 0.593 176.553 175.900 0.100 0.000 1.083 81 Y CA 0.365 58.557 58.100 0.154 0.000 1.206 81 Y CB 1.235 39.703 38.460 0.013 0.000 1.195 81 Y HN 0.319 8.599 8.280 -0.000 0.000 0.497 82 D N 1.765 121.861 120.400 -0.507 0.000 3.105 82 D HA 0.058 4.676 4.640 -0.037 0.000 0.291 82 D C -0.636 175.238 176.300 -0.710 0.000 1.218 82 D CA 1.290 55.042 54.000 -0.414 0.000 1.029 82 D CB 0.317 41.022 40.800 -0.159 0.000 1.207 82 D HN 0.762 9.132 8.370 -0.000 0.000 0.437 83 D N -2.918 117.035 120.400 -0.745 0.000 2.838 83 D HA 0.173 4.791 4.640 -0.037 0.000 0.334 83 D C 0.421 176.608 176.300 -0.187 0.000 1.315 83 D CA -0.294 53.407 54.000 -0.499 0.000 0.917 83 D CB 0.260 41.016 40.800 -0.074 0.000 1.435 83 D HN -0.175 8.195 8.370 -0.000 0.000 0.517 84 T N -0.659 113.961 114.554 0.110 0.000 2.849 84 T HA -0.101 4.226 4.350 -0.037 0.000 0.270 84 T C 0.916 175.721 174.700 0.175 0.000 1.066 84 T CA 1.357 63.576 62.100 0.198 0.000 1.130 84 T CB -0.153 68.799 68.868 0.140 0.000 0.864 84 T HN 0.328 8.568 8.240 -0.000 0.000 0.481 85 Q N 0.059 119.932 119.800 0.122 0.000 2.247 85 Q HA 0.211 4.529 4.340 -0.037 0.000 0.211 85 Q C -0.461 175.480 176.000 -0.099 0.000 0.861 85 Q CA 0.267 56.059 55.803 -0.019 0.000 0.949 85 Q CB 0.609 29.245 28.738 -0.169 0.000 1.115 85 Q HN 0.638 8.908 8.270 -0.000 0.000 0.507 86 H N -0.142 119.084 119.070 0.259 0.000 2.947 86 H HA 0.531 5.068 4.556 -0.033 0.000 0.354 86 H C -0.484 174.814 175.328 -0.049 0.000 1.085 86 H CA -0.655 55.491 56.048 0.164 0.000 1.253 86 H CB 1.683 31.471 29.762 0.043 0.000 1.757 86 H HN 0.041 8.321 8.280 -0.000 0.000 0.523 87 I N -0.071 120.473 120.570 -0.043 0.000 3.042 87 I HA 0.607 4.755 4.170 -0.037 0.000 0.310 87 I C -1.347 174.787 176.117 0.028 0.000 1.117 87 I CA -1.235 60.001 61.300 -0.107 0.000 1.003 87 I CB 2.352 40.126 38.000 -0.377 0.000 1.228 87 I HN 0.309 8.519 8.210 -0.000 0.000 0.443 88 L N 3.692 124.958 121.223 0.073 0.000 2.329 88 L HA 0.623 4.941 4.340 -0.037 0.000 0.279 88 L C -0.611 176.295 176.870 0.059 0.000 1.014 88 L CA -0.529 54.365 54.840 0.090 0.000 0.814 88 L CB 1.838 43.937 42.059 0.066 0.000 1.257 88 L HN 0.669 8.899 8.230 -0.000 0.000 0.424 89 M N 3.751 123.417 119.600 0.111 0.000 2.259 89 M HA 0.340 4.798 4.480 -0.037 0.000 0.304 89 M C -1.199 175.130 176.300 0.048 0.000 1.019 89 M CA -0.353 54.977 55.300 0.050 0.000 0.922 89 M CB 2.454 35.067 32.600 0.021 0.000 1.600 89 M HN 0.628 8.918 8.290 -0.000 0.000 0.433 90 Q N 2.585 122.368 119.800 -0.029 0.000 2.312 90 Q HA 0.556 4.874 4.340 -0.037 0.000 0.263 90 Q C -1.537 174.353 176.000 -0.183 0.000 0.995 90 Q CA -0.448 55.310 55.803 -0.075 0.000 0.853 90 Q CB 2.125 30.819 28.738 -0.073 0.000 1.300 90 Q HN 0.685 8.955 8.270 -0.000 0.000 0.448 91 T N 2.414 116.830 114.554 -0.230 0.000 2.809 91 T HA 0.516 4.843 4.350 -0.037 0.000 0.284 91 T C -1.153 173.382 174.700 -0.275 0.000 0.992 91 T CA -0.502 61.343 62.100 -0.424 0.000 0.957 91 T CB 1.373 69.988 68.868 -0.422 0.000 0.942 91 T HN 0.486 8.726 8.240 -0.000 0.000 0.439 92 S N 1.675 117.215 115.700 -0.266 0.000 2.548 92 S HA 0.641 5.089 4.470 -0.037 0.000 0.286 92 S C -0.357 174.162 174.600 -0.135 0.000 1.098 92 S CA -0.820 57.284 58.200 -0.160 0.000 0.930 92 S CB 1.994 65.120 63.200 -0.123 0.000 1.070 92 S HN 0.623 8.933 8.310 -0.000 0.000 0.480 93 S N 0.890 116.536 115.700 -0.091 0.000 2.525 93 S HA 0.293 4.741 4.470 -0.037 0.000 0.278 93 S C 1.023 175.594 174.600 -0.047 0.000 1.234 93 S CA -0.617 57.547 58.200 -0.061 0.000 1.058 93 S CB 0.590 63.763 63.200 -0.045 0.000 0.983 93 S HN 0.664 8.974 8.310 -0.000 0.000 0.495 94 K N 2.095 122.475 120.400 -0.034 0.000 2.280 94 K HA -0.043 4.255 4.320 -0.037 0.000 0.202 94 K C 1.164 177.750 176.600 -0.024 0.000 1.047 94 K CA 1.110 57.381 56.287 -0.027 0.000 0.942 94 K CB 0.063 32.554 32.500 -0.015 0.000 0.739 94 K HN 0.641 8.891 8.250 -0.000 0.000 0.457 95 Q N -0.647 119.140 119.800 -0.022 0.000 2.282 95 Q HA 0.093 4.410 4.340 -0.037 0.000 0.206 95 Q C 0.700 176.687 176.000 -0.021 0.000 0.878 95 Q CA -0.012 55.780 55.803 -0.019 0.000 0.944 95 Q CB 1.254 29.984 28.738 -0.013 0.000 1.100 95 Q HN 0.172 8.442 8.270 -0.000 0.000 0.509 96 G N 0.745 109.529 108.800 -0.027 0.000 2.580 96 G HA2 0.445 4.382 3.960 -0.037 0.000 0.278 96 G HA3 0.445 4.382 3.960 -0.037 0.000 0.278 96 G C -0.146 174.738 174.900 -0.028 0.000 1.212 96 G CA -0.412 44.671 45.100 -0.028 0.000 0.939 96 G HN 0.034 8.324 8.290 -0.000 0.000 0.513 97 I N 0.738 121.293 120.570 -0.026 0.000 2.441 97 I HA 0.645 4.793 4.170 -0.037 0.000 0.295 97 I C 0.782 176.882 176.117 -0.027 0.000 0.994 97 I CA 0.294 61.579 61.300 -0.025 0.000 1.144 97 I CB 0.479 38.467 38.000 -0.021 0.000 1.314 97 I HN 1.018 9.228 8.210 -0.000 0.000 0.445 98 G N 4.641 113.424 108.800 -0.028 0.000 2.434 98 G HA2 -0.055 3.883 3.960 -0.037 0.000 0.671 98 G HA3 -0.055 3.883 3.960 -0.037 0.000 0.671 98 G C -0.773 174.106 174.900 -0.034 0.000 1.280 98 G CA -0.872 44.211 45.100 -0.029 0.000 0.975 98 G HN 0.632 8.922 8.290 -0.000 0.000 0.510 99 T N -0.583 113.951 114.554 -0.033 0.000 2.791 99 T HA 0.625 4.953 4.350 -0.037 0.000 0.288 99 T C 0.155 174.831 174.700 -0.039 0.000 0.999 99 T CA 0.153 62.230 62.100 -0.037 0.000 0.952 99 T CB 1.641 70.490 68.868 -0.033 0.000 0.938 99 T HN 1.152 9.392 8.240 -0.000 0.000 0.444 100 S N 2.925 118.596 115.700 -0.048 0.000 2.474 100 S HA 0.250 4.698 4.470 -0.037 0.000 0.276 100 S C 0.515 175.089 174.600 -0.043 0.000 1.227 100 S CA -0.843 57.327 58.200 -0.050 0.000 1.050 100 S CB 0.035 63.195 63.200 -0.067 0.000 0.939 100 S HN 0.507 8.817 8.310 -0.000 0.000 0.490 101 R N 4.501 124.980 120.500 -0.035 0.000 2.537 101 R HA 0.200 4.518 4.340 -0.037 0.000 0.280 101 R C -2.301 173.986 176.300 -0.023 0.000 1.058 101 R CA -1.242 54.841 56.100 -0.028 0.000 1.057 101 R CB -0.107 30.178 30.300 -0.026 0.000 0.973 101 R HN 0.466 8.736 8.270 -0.000 0.000 0.438 102 P HA 0.005 4.425 4.420 -0.000 0.000 0.266 102 P C -0.472 176.836 177.300 0.013 0.000 1.195 102 P CA 0.168 63.270 63.100 0.003 0.000 0.768 102 P CB 0.499 32.203 31.700 0.007 0.000 0.838 103 I N 2.739 123.338 120.570 0.048 0.000 2.359 103 I HA 0.171 4.319 4.170 -0.037 0.000 0.294 103 I C 0.199 176.343 176.117 0.044 0.000 0.987 103 I CA -0.855 60.451 61.300 0.011 0.000 1.225 103 I CB 1.314 39.322 38.000 0.012 0.000 1.366 103 I HN 0.033 8.243 8.210 -0.000 0.000 0.466 104 V N 7.714 127.608 119.914 -0.034 0.000 2.488 104 V HA 0.184 4.282 4.120 -0.037 0.000 0.277 104 V C -0.531 175.537 176.094 -0.043 0.000 1.046 104 V CA -0.307 62.012 62.300 0.032 0.000 0.986 104 V CB 0.405 32.247 31.823 0.031 0.000 0.989 104 V HN 0.427 8.617 8.190 -0.000 0.000 0.475 105 Y N 2.667 123.033 120.300 0.110 0.000 2.393 105 Y HA 0.481 5.002 4.550 -0.048 0.000 0.341 105 Y C 0.332 176.415 175.900 0.305 0.000 0.988 105 Y CA -0.590 57.620 58.100 0.183 0.000 1.078 105 Y CB 1.707 40.240 38.460 0.121 0.000 1.203 105 Y HN 0.638 8.918 8.280 -0.000 0.000 0.453 106 E N 3.493 123.957 120.200 0.440 0.000 2.191 106 E HA 0.339 4.667 4.350 -0.037 0.000 0.274 106 E C -0.764 176.015 176.600 0.298 0.000 0.948 106 E CA -1.024 55.517 56.400 0.234 0.000 0.802 106 E CB 1.152 30.904 29.700 0.087 0.000 1.137 106 E HN 0.642 9.002 8.360 -0.000 0.000 0.397 107 R N 4.015 124.548 120.500 0.056 0.000 2.537 107 R HA 0.130 4.448 4.340 -0.037 0.000 0.280 107 R C -0.355 175.809 176.300 -0.227 0.000 1.058 107 R CA -0.202 55.670 56.100 -0.378 0.000 1.057 107 R CB 0.361 30.302 30.300 -0.600 0.000 0.973 107 R HN 0.533 8.803 8.270 -0.000 0.000 0.438 108 L N 5.298 126.374 121.223 -0.245 0.000 2.369 108 L HA 0.109 4.427 4.340 -0.037 0.000 0.279 108 L C 0.800 177.577 176.870 -0.155 0.000 1.108 108 L CA -0.240 54.514 54.840 -0.143 0.000 0.852 108 L CB 1.191 43.182 42.059 -0.112 0.000 1.169 108 L HN 0.502 8.732 8.230 -0.000 0.000 0.452 109 V N 0.000 119.845 119.914 -0.115 0.000 2.409 109 V HA 0.000 4.098 4.120 -0.037 0.000 0.244 109 V CA 0.000 62.241 62.300 -0.098 0.000 1.235 109 V CB 0.000 31.782 31.823 -0.069 0.000 1.184 109 V HN 0.000 8.190 8.190 -0.000 0.000 0.556