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 1oo3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GMNNNMSLQD AEWYWGDISR EEVNEKLRDT ADGTFLVRDA STKMHGDYTL DATA SEQUENCE TLRKGGNNKS IKIFHRDGKY GFSDSLTFNS VVELINHYRN ESLAQYNPKL DATA SEQUENCE DVKLLYPVSK Y 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 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 M N 3.260 122.860 119.600 -0.001 0.000 2.821 2 M HA -0.065 4.414 4.480 -0.001 0.000 0.305 2 M C -0.619 175.680 176.300 -0.002 0.000 1.466 2 M CA -0.124 55.175 55.300 -0.002 0.000 1.526 2 M CB -0.235 32.364 32.600 -0.001 0.000 1.321 2 M HN 0.073 8.363 8.290 -0.001 0.000 0.492 3 N N 3.966 122.664 118.700 -0.002 0.000 2.589 3 N HA 0.160 4.898 4.740 -0.003 0.000 0.232 3 N C -0.573 174.935 175.510 -0.003 0.000 1.015 3 N CA -0.583 52.465 53.050 -0.003 0.000 0.931 3 N CB 0.158 38.643 38.487 -0.003 0.000 1.150 3 N HN -0.103 8.276 8.380 -0.002 0.000 0.512 4 N N 4.574 123.272 118.700 -0.004 0.000 2.466 4 N HA -0.097 4.641 4.740 -0.003 0.000 0.263 4 N C -0.534 174.973 175.510 -0.005 0.000 1.178 4 N CA -0.108 52.940 53.050 -0.004 0.000 0.983 4 N CB -0.232 38.252 38.487 -0.003 0.000 1.331 4 N HN 0.232 8.610 8.380 -0.003 0.000 0.500 5 N N 4.391 123.087 118.700 -0.006 0.000 2.555 5 N HA 0.082 4.816 4.740 -0.009 0.000 0.244 5 N C -0.733 174.772 175.510 -0.009 0.000 1.114 5 N CA -0.117 52.928 53.050 -0.008 0.000 0.963 5 N CB 0.155 38.637 38.487 -0.008 0.000 1.276 5 N HN -0.089 8.288 8.380 -0.005 0.000 0.510 6 M N 5.514 125.108 119.600 -0.010 0.000 2.775 6 M HA 0.026 4.501 4.480 -0.009 0.000 0.313 6 M C 0.618 176.906 176.300 -0.018 0.000 1.429 6 M CA -0.752 54.542 55.300 -0.011 0.000 1.494 6 M CB -1.212 31.384 32.600 -0.007 0.000 1.274 6 M HN 0.152 8.436 8.290 -0.009 0.000 0.491 7 S N 5.558 121.244 115.700 -0.022 0.000 3.122 7 S HA 0.074 4.521 4.470 -0.039 0.000 0.249 7 S C -1.025 173.541 174.600 -0.058 0.000 1.334 7 S CA -0.207 57.971 58.200 -0.036 0.000 1.251 7 S CB -1.280 61.905 63.200 -0.025 0.000 1.034 7 S HN 0.306 8.606 8.310 -0.017 0.000 0.478 8 L N -1.489 119.700 121.223 -0.056 0.000 2.341 8 L HA 0.314 4.757 4.340 -0.159 -0.198 0.254 8 L C -0.730 176.100 176.870 -0.066 0.000 1.040 8 L CA -0.844 53.944 54.840 -0.087 0.000 0.837 8 L CB 2.856 44.891 42.059 -0.041 0.000 1.425 8 L HN -0.342 7.769 8.230 -0.038 0.095 0.414 9 Q N -0.012 119.733 119.800 -0.093 0.000 2.460 9 Q HA -0.398 3.906 4.340 -0.061 0.000 0.311 9 Q C -1.417 174.494 176.000 -0.147 0.000 1.396 9 Q CA 1.073 56.839 55.803 -0.062 0.000 0.838 9 Q CB -0.796 27.979 28.738 0.062 0.000 1.140 9 Q HN 0.630 8.787 8.270 -0.190 0.000 0.415 10 D N -1.761 118.476 120.400 -0.271 0.000 2.290 10 D HA 0.035 4.587 4.640 -0.147 0.000 0.224 10 D C -0.393 175.733 176.300 -0.290 0.000 0.967 10 D CA 0.875 54.739 54.000 -0.226 0.000 0.893 10 D CB 0.454 41.132 40.800 -0.204 0.000 1.037 10 D HN 0.140 8.261 8.370 -0.415 0.000 0.477 11 A N 0.425 122.945 122.820 -0.501 0.000 2.511 11 A HA -0.138 3.998 4.320 -0.595 -0.173 0.242 11 A C 1.482 178.672 177.584 -0.656 0.000 1.069 11 A CA 0.155 51.724 52.037 -0.779 0.000 0.763 11 A CB 0.729 18.941 19.000 -1.313 0.000 1.001 11 A HN -0.365 7.440 8.150 -0.575 0.000 0.498 12 E N 4.128 124.056 120.200 -0.453 0.000 2.046 12 E HA -0.240 4.092 4.350 -0.031 0.000 0.190 12 E C 2.246 178.905 176.600 0.097 0.000 0.982 12 E CA 2.597 58.973 56.400 -0.039 0.000 0.800 12 E CB -0.177 29.618 29.700 0.158 0.000 0.756 12 E HN 0.686 8.823 8.360 -0.371 0.000 0.449 13 W N -2.287 119.145 121.300 0.219 0.000 2.662 13 W HA -0.121 4.835 4.660 0.199 -0.177 0.249 13 W C 0.000 176.720 176.519 0.335 0.000 1.251 13 W CA -1.006 56.471 57.345 0.220 0.000 1.277 13 W CB -1.312 28.228 29.460 0.134 0.000 1.140 13 W HN -0.190 8.162 8.180 0.287 0.000 0.645 14 Y N 2.887 123.113 120.300 -0.124 0.000 2.530 14 Y HA -0.222 4.374 4.550 0.076 0.000 0.340 14 Y C -1.064 175.012 175.900 0.293 0.000 1.247 14 Y CA 0.056 58.143 58.100 -0.020 0.000 1.727 14 Y CB -1.924 36.374 38.460 -0.270 0.000 1.613 14 Y HN -0.851 7.256 8.280 -0.118 0.103 0.464 15 W N 4.006 125.296 121.300 -0.016 0.000 2.518 15 W HA -0.093 4.513 4.660 -0.091 0.000 0.273 15 W C 1.353 177.688 176.519 -0.307 0.000 1.247 15 W CA 0.618 57.899 57.345 -0.105 0.000 1.288 15 W CB 0.618 30.081 29.460 0.005 0.000 1.107 15 W HN 0.194 8.617 8.180 0.525 0.073 0.586 16 G N -2.801 105.863 108.800 -0.226 0.000 2.205 16 G HA2 -0.438 3.027 3.960 -0.825 0.000 0.261 16 G HA3 -0.438 3.280 3.960 -0.402 0.000 0.261 16 G C -1.511 173.200 174.900 -0.314 0.000 0.980 16 G CA 0.359 45.199 45.100 -0.433 0.000 0.632 16 G HN -0.224 7.995 8.290 -0.120 0.000 0.533 17 D N -0.783 119.648 120.400 0.051 0.000 2.474 17 D HA 0.098 4.748 4.640 0.017 0.000 0.234 17 D C -1.473 174.763 176.300 -0.106 0.000 1.323 17 D CA -0.105 53.923 54.000 0.048 0.000 0.915 17 D CB 0.965 41.821 40.800 0.094 0.000 1.487 17 D HN -0.464 7.971 8.370 0.191 0.050 0.524 18 I N -0.237 120.277 120.570 -0.093 0.000 2.521 18 I HA 0.409 4.253 4.170 -0.543 0.000 0.277 18 I C -2.642 173.380 176.117 -0.158 0.000 1.054 18 I CA -0.713 60.410 61.300 -0.296 0.000 1.117 18 I CB 1.366 39.207 38.000 -0.265 0.000 1.217 18 I HN -0.150 8.130 8.210 0.117 0.000 0.469 19 S N 5.582 121.179 115.700 -0.172 0.000 2.540 19 S HA 0.478 4.945 4.470 -0.109 -0.062 0.275 19 S C 0.433 174.953 174.600 -0.132 0.000 1.123 19 S CA -1.387 56.747 58.200 -0.110 0.000 0.907 19 S CB 3.174 66.352 63.200 -0.036 0.000 1.081 19 S HN -0.089 8.078 8.310 -0.237 0.000 0.476 20 R N 1.887 122.316 120.500 -0.118 0.000 1.680 20 R HA -0.497 3.974 4.340 -0.096 -0.189 0.092 20 R C -0.152 176.044 176.300 -0.172 0.000 0.930 20 R CA 3.397 59.429 56.100 -0.114 0.000 1.943 20 R CB -1.395 28.862 30.300 -0.071 0.000 0.490 20 R HN 0.642 8.851 8.270 -0.103 0.000 0.707 21 E N -1.762 118.284 120.200 -0.257 0.000 2.445 21 E HA -0.193 3.976 4.350 -0.300 0.000 0.204 21 E C -0.246 175.892 176.600 -0.770 0.000 1.194 21 E CA 1.607 57.731 56.400 -0.460 0.000 0.950 21 E CB -0.851 28.558 29.700 -0.486 0.000 0.976 21 E HN -0.344 7.772 8.360 -0.231 0.106 0.519 22 E N -5.229 114.711 120.200 -0.433 0.000 1.686 22 E HA -0.075 4.155 4.350 -0.291 -0.054 0.242 22 E C 0.355 176.835 176.600 -0.200 0.000 1.064 22 E CA 1.213 57.410 56.400 -0.339 0.000 1.555 22 E CB -0.697 28.784 29.700 -0.365 0.000 4.074 22 E HN -0.718 7.322 8.360 -0.312 0.132 0.884 23 V N 1.826 121.628 119.914 -0.187 0.000 2.255 23 V HA -0.439 3.600 4.120 -0.136 0.000 0.247 23 V C 1.152 177.184 176.094 -0.104 0.000 1.051 23 V CA 3.465 65.685 62.300 -0.133 0.000 1.018 23 V CB -0.121 31.636 31.823 -0.110 0.000 0.641 23 V HN 0.187 8.246 8.190 -0.219 0.000 0.445 24 N N -2.120 116.521 118.700 -0.100 0.000 2.349 24 N HA -0.032 4.669 4.740 -0.065 0.000 0.180 24 N C 1.045 176.515 175.510 -0.066 0.000 1.024 24 N CA 2.535 55.541 53.050 -0.074 0.000 0.869 24 N CB 0.364 38.814 38.487 -0.061 0.000 1.022 24 N HN -0.625 7.683 8.380 -0.120 0.000 0.433 25 E N -1.291 118.862 120.200 -0.078 0.000 2.072 25 E HA -0.254 4.087 4.350 -0.015 0.000 0.190 25 E C 1.790 178.379 176.600 -0.018 0.000 0.982 25 E CA 2.343 58.722 56.400 -0.034 0.000 0.803 25 E CB -0.006 29.688 29.700 -0.010 0.000 0.755 25 E HN -0.348 7.945 8.360 -0.111 0.000 0.453 26 K N -0.865 119.507 120.400 -0.047 0.000 2.243 26 K HA -0.123 4.194 4.320 -0.005 0.000 0.201 26 K C 2.634 179.203 176.600 -0.051 0.000 1.051 26 K CA 1.299 57.569 56.287 -0.030 0.000 0.970 26 K CB -0.332 32.158 32.500 -0.017 0.000 0.755 26 K HN -0.632 7.441 8.250 -0.101 0.116 0.465 27 L N 0.644 121.828 121.223 -0.064 0.000 2.123 27 L HA -0.421 3.883 4.340 -0.059 0.000 0.217 27 L C 1.634 178.476 176.870 -0.047 0.000 1.081 27 L CA 3.445 58.250 54.840 -0.058 0.000 0.772 27 L CB 0.021 42.042 42.059 -0.064 0.000 0.890 27 L HN -0.509 7.674 8.230 -0.078 0.000 0.437 28 R N -3.394 117.082 120.500 -0.040 0.000 2.105 28 R HA -0.142 4.178 4.340 -0.033 0.000 0.214 28 R C 1.421 177.699 176.300 -0.035 0.000 1.091 28 R CA 2.188 58.268 56.100 -0.032 0.000 1.007 28 R CB 0.005 30.291 30.300 -0.023 0.000 0.912 28 R HN -0.709 7.351 8.270 -0.040 0.186 0.450 29 D N -2.394 117.987 120.400 -0.032 0.000 2.162 29 D HA 0.005 4.622 4.640 -0.038 0.000 0.205 29 D C 1.240 177.483 176.300 -0.094 0.000 0.964 29 D CA 2.527 56.503 54.000 -0.040 0.000 0.847 29 D CB 0.737 41.536 40.800 -0.001 0.000 0.988 29 D HN -0.042 8.210 8.370 -0.023 0.104 0.480 30 T N -2.492 111.986 114.554 -0.126 0.000 3.086 30 T HA 0.075 4.217 4.350 -0.347 0.000 0.250 30 T C -0.214 174.378 174.700 -0.179 0.000 1.074 30 T CA -0.576 61.367 62.100 -0.262 0.000 0.988 30 T CB 1.073 69.726 68.868 -0.357 0.000 0.988 30 T HN -0.379 7.704 8.240 -0.082 0.108 0.530 31 A N 0.276 123.045 122.820 -0.085 0.000 4.979 31 A HA -0.465 3.982 4.320 -0.041 -0.151 0.303 31 A C -2.066 175.510 177.584 -0.015 0.000 2.031 31 A CA 1.874 53.888 52.037 -0.039 0.000 0.714 31 A CB -1.681 17.302 19.000 -0.027 0.000 1.259 31 A HN -0.446 7.656 8.150 -0.080 0.000 0.355 32 D N -0.218 120.199 120.400 0.028 0.000 2.457 32 D HA 0.004 4.628 4.640 -0.026 0.000 0.240 32 D C -0.267 176.073 176.300 0.066 0.000 1.041 32 D CA -1.218 52.789 54.000 0.012 0.000 0.861 32 D CB 1.642 42.429 40.800 -0.022 0.000 1.394 32 D HN -0.369 8.038 8.370 0.061 0.000 0.473 33 G N -0.362 108.417 108.800 -0.036 0.000 2.970 33 G HA2 -0.381 3.652 3.960 -0.238 0.000 0.249 33 G HA3 -0.381 3.527 3.960 -0.093 -0.005 0.249 33 G C -1.236 173.623 174.900 -0.068 0.000 1.113 33 G CA 0.066 45.103 45.100 -0.105 0.000 1.119 33 G HN 0.117 8.233 8.290 -0.095 0.117 0.552 34 T N -0.214 114.217 114.554 -0.206 0.000 3.335 34 T HA 0.359 4.744 4.350 0.017 -0.025 0.321 34 T C -2.299 172.242 174.700 -0.265 0.000 0.960 34 T CA -0.935 61.100 62.100 -0.108 0.000 1.034 34 T CB 1.415 70.289 68.868 0.010 0.000 1.040 34 T HN -0.669 7.401 8.240 -0.284 0.000 0.454 35 F N 6.607 126.472 119.950 -0.142 0.000 2.410 35 F HA 0.010 4.329 4.527 -0.346 0.000 0.348 35 F C -1.004 174.190 175.800 -1.011 0.000 1.106 35 F CA -0.037 57.714 58.000 -0.415 0.000 1.163 35 F CB 0.872 39.744 39.000 -0.212 0.000 1.129 35 F HN 0.378 8.772 8.300 0.156 0.000 0.516 36 L N -2.557 118.079 121.223 -0.979 0.000 2.737 36 L HA 0.557 3.440 4.340 -2.429 0.000 0.261 36 L C -2.465 173.922 176.870 -0.804 0.000 0.949 36 L CA 0.060 54.163 54.840 -1.228 0.000 0.952 36 L CB 2.833 44.546 42.059 -0.576 0.000 1.337 36 L HN 0.566 8.469 8.230 -0.545 0.000 0.430 37 V N 4.110 123.548 119.914 -0.794 0.000 2.408 37 V HA 0.183 4.286 4.120 -0.304 -0.166 0.267 37 V C -0.256 175.680 176.094 -0.263 0.000 1.047 37 V CA -0.148 61.934 62.300 -0.365 0.000 0.937 37 V CB 0.628 32.279 31.823 -0.288 0.000 0.999 37 V HN 0.209 7.463 8.190 -1.559 0.000 0.472 38 R N 6.767 127.174 120.500 -0.155 0.000 2.198 38 R HA 0.423 4.978 4.340 -0.015 -0.224 0.339 38 R C -0.609 175.783 176.300 0.154 0.000 1.020 38 R CA -2.312 53.785 56.100 -0.006 0.000 0.864 38 R CB 0.642 30.920 30.300 -0.036 0.000 1.105 38 R HN 0.488 8.652 8.270 -0.177 0.000 0.463 39 D N 5.887 126.433 120.400 0.243 0.000 2.498 39 D HA 0.009 4.899 4.640 0.292 -0.075 0.229 39 D C -1.028 175.323 176.300 0.085 0.000 1.188 39 D CA -0.153 53.971 54.000 0.207 0.000 1.028 39 D CB 0.136 41.010 40.800 0.122 0.000 1.087 39 D HN -0.071 8.427 8.370 0.213 0.000 0.510 40 A N 5.503 128.377 122.820 0.089 0.000 2.304 40 A HA 0.152 4.506 4.320 0.057 0.000 0.271 40 A C -0.584 177.026 177.584 0.043 0.000 1.091 40 A CA -0.818 51.263 52.037 0.072 0.000 0.812 40 A CB 1.164 20.235 19.000 0.117 0.000 1.056 40 A HN 0.011 8.169 8.150 0.119 0.063 0.489 41 S N -0.682 115.043 115.700 0.042 0.000 2.593 41 S HA -0.012 4.444 4.470 -0.024 0.000 0.269 41 S C 1.560 176.183 174.600 0.038 0.000 1.334 41 S CA -0.118 58.092 58.200 0.017 0.000 1.015 41 S CB 0.381 63.597 63.200 0.026 0.000 0.912 41 S HN 0.108 8.453 8.310 0.059 0.000 0.541 42 T N 3.473 118.020 114.554 -0.012 0.000 2.674 42 T HA -0.302 4.095 4.350 -0.054 -0.080 0.265 42 T C 1.701 176.557 174.700 0.259 0.000 1.039 42 T CA 3.847 65.968 62.100 0.034 0.000 1.150 42 T CB 0.036 68.850 68.868 -0.091 0.000 0.864 42 T HN 0.148 8.354 8.240 -0.057 0.000 0.427 43 K N 2.025 122.525 120.400 0.166 0.000 2.502 43 K HA -0.011 4.426 4.320 0.195 0.000 0.244 43 K C -1.225 175.457 176.600 0.136 0.000 1.249 43 K CA -0.401 55.980 56.287 0.157 0.000 1.193 43 K CB -0.696 31.867 32.500 0.104 0.000 1.674 43 K HN -0.064 8.245 8.250 0.099 0.000 0.302 44 M N 1.071 120.781 119.600 0.183 0.000 1.749 44 M HA 0.068 4.625 4.480 0.129 0.000 0.171 44 M C -0.908 175.546 176.300 0.257 0.000 1.726 44 M CA 0.795 56.195 55.300 0.167 0.000 0.826 44 M CB 2.001 34.677 32.600 0.125 0.000 1.588 44 M HN -0.028 8.346 8.290 0.258 0.071 0.624 45 H N -0.828 118.338 119.070 0.160 0.000 4.408 45 H HA 0.148 4.798 4.556 0.157 0.000 0.433 45 H C -0.805 174.702 175.328 0.300 0.000 1.166 45 H CA -0.468 55.684 56.048 0.172 0.000 0.670 45 H CB 2.925 32.742 29.762 0.092 0.000 1.054 45 H HN -0.513 7.933 8.280 0.276 0.000 0.780 46 G N 0.499 109.274 108.800 -0.042 0.000 2.605 46 G HA2 -0.149 3.919 3.960 0.181 0.000 0.301 46 G HA3 -0.149 3.803 3.960 -0.013 0.000 0.301 46 G C -0.883 174.077 174.900 0.101 0.000 0.881 46 G CA -0.343 44.791 45.100 0.057 0.000 1.553 46 G HN 0.285 8.405 8.290 -0.283 0.000 0.483 47 D N 7.940 128.358 120.400 0.030 0.000 2.367 47 D HA -0.204 4.633 4.640 0.030 -0.179 0.255 47 D C -1.014 175.336 176.300 0.084 0.000 1.300 47 D CA -1.251 52.725 54.000 -0.041 0.000 0.959 47 D CB -0.621 40.005 40.800 -0.290 0.000 1.064 47 D HN -0.451 7.961 8.370 0.070 0.000 0.509 48 Y N 2.019 122.312 120.300 -0.011 0.000 3.234 48 Y HA -0.416 4.217 4.550 0.042 -0.058 0.207 48 Y C -1.452 174.491 175.900 0.072 0.000 1.316 48 Y CA 1.323 59.445 58.100 0.037 0.000 1.309 48 Y CB -1.768 36.716 38.460 0.040 0.000 1.408 48 Y HN 0.034 8.415 8.280 0.169 0.000 0.544 49 T N 0.159 114.712 114.554 -0.002 0.000 2.918 49 T HA 0.107 4.457 4.350 0.001 0.000 0.283 49 T C -1.247 173.405 174.700 -0.079 0.000 1.001 49 T CA -1.388 60.702 62.100 -0.017 0.000 1.041 49 T CB 2.124 71.015 68.868 0.038 0.000 1.028 49 T HN -0.857 7.415 8.240 0.052 0.000 0.511 50 L N 4.722 125.925 121.223 -0.032 0.000 2.418 50 L HA 0.291 4.580 4.340 -0.086 0.000 0.274 50 L C -1.130 175.719 176.870 -0.035 0.000 1.135 50 L CA -0.102 54.721 54.840 -0.028 0.000 0.870 50 L CB 0.229 42.325 42.059 0.061 0.000 1.154 50 L HN 0.406 8.644 8.230 0.013 0.000 0.462 51 T N 4.769 119.264 114.554 -0.099 0.000 2.861 51 T HA 0.320 4.638 4.350 -0.053 0.000 0.287 51 T C -1.825 172.781 174.700 -0.156 0.000 1.003 51 T CA -1.575 60.467 62.100 -0.098 0.000 0.977 51 T CB 1.762 70.574 68.868 -0.092 0.000 0.996 51 T HN 0.038 8.175 8.240 -0.171 0.000 0.448 52 L N -2.221 118.912 121.223 -0.151 0.000 2.465 52 L HA 0.796 5.130 4.340 -0.255 -0.147 0.257 52 L C -1.946 174.806 176.870 -0.197 0.000 0.988 52 L CA -1.377 53.316 54.840 -0.246 0.000 0.827 52 L CB 4.002 45.794 42.059 -0.445 0.000 1.397 52 L HN 0.095 8.263 8.230 -0.105 0.000 0.410 53 R N -0.013 120.371 120.500 -0.194 0.000 2.357 53 R HA 0.318 4.774 4.340 -0.124 -0.191 0.296 53 R C -1.036 175.158 176.300 -0.176 0.000 1.052 53 R CA -0.104 55.907 56.100 -0.147 0.000 0.988 53 R CB 1.429 31.666 30.300 -0.104 0.000 1.025 53 R HN 0.228 8.358 8.270 -0.232 0.000 0.469 54 K N 3.622 123.931 120.400 -0.152 0.000 2.723 54 K HA 0.310 4.719 4.320 -0.168 -0.190 0.229 54 K C -0.416 176.100 176.600 -0.141 0.000 1.022 54 K CA -0.683 55.505 56.287 -0.165 0.000 1.045 54 K CB 1.722 34.110 32.500 -0.187 0.000 1.227 54 K HN 0.514 8.688 8.250 -0.127 0.000 0.516 55 G N 3.394 112.128 108.800 -0.110 0.000 2.314 55 G HA2 -0.321 3.693 3.960 -0.069 0.000 0.292 55 G HA3 -0.321 3.577 3.960 -0.103 0.000 0.292 55 G C 0.204 175.059 174.900 -0.076 0.000 1.059 55 G CA 0.110 45.157 45.100 -0.089 0.000 0.982 55 G HN 0.647 8.876 8.290 -0.102 0.000 0.505 56 G N -1.459 107.302 108.800 -0.065 0.000 4.677 56 G HA2 -0.423 3.509 3.960 -0.048 0.000 0.215 56 G HA3 -0.423 3.506 3.960 -0.052 0.000 0.215 56 G C -0.616 174.246 174.900 -0.064 0.000 1.506 56 G CA 0.191 45.257 45.100 -0.057 0.000 1.016 56 G HN 0.048 8.370 8.290 -0.066 -0.072 0.653 57 N N 2.074 120.733 118.700 -0.070 0.000 2.379 57 N HA 0.166 4.873 4.740 -0.056 0.000 0.260 57 N C -1.489 173.976 175.510 -0.075 0.000 1.254 57 N CA -0.893 52.118 53.050 -0.064 0.000 0.958 57 N CB 1.085 39.537 38.487 -0.058 0.000 1.208 57 N HN -0.285 7.979 8.380 -0.079 0.068 0.532 58 N N -0.266 118.398 118.700 -0.060 0.000 2.462 58 N HA 0.147 5.038 4.740 -0.082 -0.200 0.242 58 N C -0.259 175.223 175.510 -0.046 0.000 1.010 58 N CA -0.044 52.970 53.050 -0.059 0.000 0.939 58 N CB 0.333 38.795 38.487 -0.041 0.000 1.127 58 N HN 0.196 8.547 8.380 -0.048 0.000 0.509 59 K N 6.800 127.164 120.400 -0.061 0.000 2.180 59 K HA 0.087 4.398 4.320 -0.016 0.000 0.250 59 K C -1.314 175.285 176.600 -0.002 0.000 1.135 59 K CA -1.509 54.759 56.287 -0.032 0.000 1.037 59 K CB -0.831 31.636 32.500 -0.055 0.000 1.624 59 K HN 0.059 8.254 8.250 -0.092 0.000 0.382 60 S N 5.545 121.254 115.700 0.014 0.000 2.409 60 S HA 0.104 4.715 4.470 0.022 -0.127 0.308 60 S C 0.365 174.997 174.600 0.054 0.000 1.080 60 S CA -1.686 56.532 58.200 0.030 0.000 1.081 60 S CB -0.055 63.166 63.200 0.034 0.000 1.009 60 S HN -0.308 7.969 8.310 0.013 0.040 0.502 61 I N 3.278 123.892 120.570 0.072 0.000 2.494 61 I HA 0.077 4.296 4.170 0.082 0.000 0.250 61 I C -0.535 175.637 176.117 0.092 0.000 1.112 61 I CA 0.709 62.062 61.300 0.089 0.000 1.438 61 I CB -0.262 37.803 38.000 0.109 0.000 1.111 61 I HN 0.065 8.320 8.210 0.075 0.000 0.431 62 K N 1.069 121.525 120.400 0.093 0.000 2.237 62 K HA -0.050 4.326 4.320 0.093 0.000 0.270 62 K C -1.077 175.568 176.600 0.074 0.000 1.015 62 K CA 0.270 56.611 56.287 0.089 0.000 0.949 62 K CB 0.852 33.410 32.500 0.097 0.000 0.976 62 K HN -0.347 7.958 8.250 0.091 0.000 0.472 63 I N 4.061 124.680 120.570 0.081 0.000 2.447 63 I HA 0.048 4.254 4.170 0.059 0.000 0.287 63 I C -1.248 174.970 176.117 0.169 0.000 1.023 63 I CA -0.757 60.592 61.300 0.082 0.000 1.083 63 I CB 1.323 39.354 38.000 0.050 0.000 1.245 63 I HN 0.225 8.487 8.210 0.087 0.000 0.434 64 F N 4.435 124.361 119.950 -0.041 0.000 2.183 64 F HA -0.414 4.117 4.527 0.005 0.000 0.318 64 F C -0.815 175.028 175.800 0.070 0.000 0.251 64 F CA 0.554 58.552 58.000 -0.004 0.000 0.912 64 F CB 0.248 39.225 39.000 -0.038 0.000 4.135 64 F HN 0.524 8.912 8.300 0.147 0.000 0.137 65 H N 1.251 120.050 119.070 -0.451 0.000 2.307 65 H HA -0.165 4.411 4.556 -0.081 -0.068 0.303 65 H C 1.358 176.661 175.328 -0.042 0.000 1.073 65 H CA 1.506 57.408 56.048 -0.243 0.000 1.338 65 H CB 0.530 30.077 29.762 -0.357 0.000 1.389 65 H HN 0.327 7.866 8.280 -1.235 0.000 0.503 66 R N 1.512 121.664 120.500 -0.580 0.000 2.916 66 R HA -0.511 3.587 4.340 -0.402 0.000 0.232 66 R C -0.384 175.883 176.300 -0.056 0.000 0.833 66 R CA 1.038 56.975 56.100 -0.272 0.000 0.566 66 R CB -1.723 28.547 30.300 -0.050 0.000 1.058 66 R HN 0.405 8.099 8.270 -0.960 0.000 0.498 67 D N -1.856 118.547 120.400 0.005 0.000 3.177 67 D HA -0.362 4.352 4.640 0.124 0.000 0.179 67 D C -0.067 176.319 176.300 0.143 0.000 1.613 67 D CA 1.950 56.017 54.000 0.112 0.000 2.105 67 D CB -0.592 40.298 40.800 0.149 0.000 1.351 67 D HN 0.186 8.528 8.370 -0.048 0.000 0.417 68 G N -0.740 108.143 108.800 0.138 0.000 2.698 68 G HA2 -0.356 3.699 3.960 0.159 0.000 0.360 68 G HA3 -0.356 3.851 3.960 0.173 -0.143 0.360 68 G C -2.243 172.753 174.900 0.159 0.000 1.005 68 G CA -0.014 45.182 45.100 0.159 0.000 1.293 68 G HN -0.222 7.996 8.290 0.102 0.133 0.590 69 K N 2.384 122.868 120.400 0.140 0.000 2.450 69 K HA 0.478 4.957 4.320 0.131 -0.080 0.257 69 K C -1.942 174.751 176.600 0.155 0.000 0.953 69 K CA -2.615 53.745 56.287 0.122 0.000 0.844 69 K CB 1.363 33.900 32.500 0.061 0.000 1.103 69 K HN -0.269 8.054 8.250 0.123 0.000 0.429 70 Y N 5.919 126.230 120.300 0.018 0.000 2.308 70 Y HA -0.076 4.508 4.550 0.058 0.000 0.329 70 Y C 0.142 176.070 175.900 0.047 0.000 1.111 70 Y CA 0.817 58.938 58.100 0.035 0.000 1.179 70 Y CB 1.219 39.686 38.460 0.011 0.000 1.201 70 Y HN 0.190 8.603 8.280 0.221 0.000 0.483 71 G N 7.787 116.373 108.800 -0.358 0.000 1.829 71 G HA2 -0.196 3.529 3.960 -0.392 0.000 0.214 71 G HA3 -0.196 3.715 3.960 -0.082 0.000 0.214 71 G C -2.243 172.709 174.900 0.088 0.000 1.627 71 G CA -0.325 44.650 45.100 -0.208 0.000 1.390 71 G HN 0.230 8.279 8.290 -0.402 0.000 0.458 72 F N -2.033 117.858 119.950 -0.098 0.000 2.713 72 F HA 0.530 5.034 4.527 -0.037 0.000 0.311 72 F C -1.595 174.190 175.800 -0.025 0.000 1.141 72 F CA -2.235 55.735 58.000 -0.050 0.000 0.939 72 F CB 1.494 40.467 39.000 -0.046 0.000 1.325 72 F HN -0.450 7.832 8.300 -0.029 0.000 0.453 73 S N 0.585 116.282 115.700 -0.004 0.000 3.455 73 S HA 0.016 4.420 4.470 -0.109 0.000 0.288 73 S C -1.110 173.364 174.600 -0.209 0.000 1.231 73 S CA 0.266 58.412 58.200 -0.091 0.000 1.031 73 S CB -1.470 61.736 63.200 0.010 0.000 1.570 73 S HN 0.530 8.936 8.310 0.160 0.000 0.519 74 D N 4.881 125.035 120.400 -0.409 0.000 3.604 74 D HA 0.105 4.604 4.640 -0.235 0.000 0.169 74 D C 0.785 176.935 176.300 -0.251 0.000 1.155 74 D CA 0.342 54.097 54.000 -0.407 0.000 1.422 74 D CB 0.997 41.268 40.800 -0.881 0.000 1.132 74 D HN 0.175 8.169 8.370 -0.512 0.069 0.254 75 S N -0.155 115.396 115.700 -0.248 0.000 2.602 75 S HA 0.288 4.691 4.470 -0.112 0.000 0.240 75 S C 0.939 175.453 174.600 -0.143 0.000 0.992 75 S CA 0.172 58.283 58.200 -0.149 0.000 0.971 75 S CB -0.699 62.435 63.200 -0.111 0.000 0.855 75 S HN 0.248 8.365 8.310 -0.322 0.000 0.481 76 L N -2.563 118.553 121.223 -0.179 0.000 2.131 76 L HA 0.099 4.326 4.340 -0.189 0.000 0.206 76 L C 0.687 177.450 176.870 -0.178 0.000 1.087 76 L CA 1.104 55.833 54.840 -0.185 0.000 0.767 76 L CB 0.298 42.242 42.059 -0.191 0.000 0.917 76 L HN -0.116 7.978 8.230 -0.226 0.000 0.441 77 T N -6.498 108.007 114.554 -0.082 0.000 12.788 77 T HA -0.445 3.930 4.350 0.043 0.000 0.415 77 T C -1.195 173.596 174.700 0.152 0.000 1.469 77 T CA 1.501 63.628 62.100 0.045 0.000 2.411 77 T CB -0.773 68.184 68.868 0.149 0.000 2.796 77 T HN 0.069 8.255 8.240 -0.090 0.000 0.707 78 F N -2.228 117.723 119.950 0.001 0.000 2.668 78 F HA 0.417 4.959 4.527 0.025 0.000 0.309 78 F C -2.521 173.298 175.800 0.031 0.000 1.117 78 F CA -1.499 56.512 58.000 0.019 0.000 0.951 78 F CB 2.296 41.306 39.000 0.018 0.000 1.323 78 F HN -0.688 7.338 8.300 -0.333 0.073 0.451 79 N N 1.404 120.258 118.700 0.256 0.000 2.836 79 N HA 0.219 5.047 4.740 0.148 0.000 0.311 79 N C -1.654 173.948 175.510 0.153 0.000 0.752 79 N CA 0.311 53.458 53.050 0.162 0.000 1.351 79 N CB 2.607 41.159 38.487 0.107 0.000 1.334 79 N HN 0.566 9.115 8.380 0.281 0.000 1.396 80 S N -1.025 114.747 115.700 0.119 0.000 2.611 80 S HA 0.156 4.666 4.470 0.067 0.000 0.268 80 S C -2.376 172.287 174.600 0.104 0.000 1.156 80 S CA -0.337 57.902 58.200 0.065 0.000 0.817 80 S CB 1.552 64.729 63.200 -0.039 0.000 1.122 80 S HN 0.253 8.540 8.310 0.144 0.109 0.466 81 V N 0.938 120.917 119.914 0.107 0.000 2.804 81 V HA 0.403 4.653 4.120 0.217 0.000 0.360 81 V C -2.658 173.509 176.094 0.122 0.000 1.282 81 V CA -0.872 61.543 62.300 0.192 0.000 1.274 81 V CB -1.652 30.341 31.823 0.282 0.000 1.415 81 V HN 0.552 8.779 8.190 0.062 0.000 0.610 82 V N 1.922 121.831 119.914 -0.008 0.000 3.155 82 V HA 0.111 4.134 4.120 -0.161 0.000 0.225 82 V C -0.026 175.983 176.094 -0.141 0.000 1.462 82 V CA 1.652 63.883 62.300 -0.115 0.000 1.270 82 V CB 1.479 33.217 31.823 -0.142 0.000 1.112 82 V HN -0.352 7.755 8.190 -0.016 0.073 0.479 83 E N 0.662 120.700 120.200 -0.270 0.000 2.070 83 E HA -0.392 3.609 4.350 -0.581 0.000 0.197 83 E C 1.729 178.228 176.600 -0.168 0.000 1.004 83 E CA 3.220 59.295 56.400 -0.540 0.000 0.805 83 E CB -0.496 28.584 29.700 -1.034 0.000 0.744 83 E HN -0.688 7.522 8.360 -0.250 0.000 0.451 84 L N -3.466 117.790 121.223 0.054 0.000 2.079 84 L HA -0.268 4.262 4.340 0.317 0.000 0.210 84 L C 1.336 178.314 176.870 0.181 0.000 1.081 84 L CA 2.417 57.377 54.840 0.200 0.000 0.752 84 L CB -0.989 41.175 42.059 0.176 0.000 0.896 84 L HN 0.009 8.244 8.230 0.008 0.000 0.433 85 I N -6.082 114.571 120.570 0.138 0.000 2.235 85 I HA -0.172 4.206 4.170 0.346 0.000 0.241 85 I C 0.440 176.664 176.117 0.179 0.000 1.085 85 I CA 1.042 62.463 61.300 0.202 0.000 1.378 85 I CB 0.168 38.199 38.000 0.053 0.000 1.076 85 I HN -0.517 7.647 8.210 0.078 0.093 0.415 86 N N -2.702 116.024 118.700 0.045 0.000 3.049 86 N HA -0.044 4.698 4.740 0.003 0.000 0.241 86 N C -2.099 173.440 175.510 0.048 0.000 1.323 86 N CA 0.052 53.102 53.050 -0.000 0.000 0.824 86 N CB 2.010 40.441 38.487 -0.094 0.000 1.557 86 N HN -0.198 8.191 8.380 0.014 0.000 0.612 87 H N 5.833 124.887 119.070 -0.026 0.000 3.221 87 H HA 0.266 4.810 4.556 -0.021 0.000 0.324 87 H C -0.846 174.577 175.328 0.158 0.000 1.212 87 H CA 0.608 56.651 56.048 -0.007 0.000 1.624 87 H CB 1.803 31.472 29.762 -0.155 0.000 1.899 87 H HN 0.152 8.522 8.280 0.150 0.000 0.538 88 Y N 7.308 127.502 120.300 -0.177 0.000 2.769 88 Y HA -0.501 3.979 4.550 -0.116 0.000 0.487 88 Y C -1.275 174.624 175.900 -0.002 0.000 1.131 88 Y CA 3.569 61.606 58.100 -0.105 0.000 2.888 88 Y CB -0.654 37.725 38.460 -0.136 0.000 0.920 88 Y HN 0.406 8.650 8.280 -0.061 0.000 0.553 89 R N -2.201 118.381 120.500 0.138 0.000 2.121 89 R HA 0.014 4.347 4.340 -0.012 0.000 0.206 89 R C 0.983 177.328 176.300 0.076 0.000 1.094 89 R CA 1.247 57.412 56.100 0.109 0.000 1.055 89 R CB 0.433 30.892 30.300 0.264 0.000 0.964 89 R HN -0.034 8.279 8.270 0.284 0.128 0.473 90 N N -2.584 116.180 118.700 0.107 0.000 2.550 90 N HA -0.123 4.704 4.740 0.145 0.000 0.186 90 N C -0.784 174.503 175.510 -0.371 0.000 1.110 90 N CA 1.601 54.678 53.050 0.045 0.000 0.912 90 N CB 0.509 39.095 38.487 0.166 0.000 0.968 90 N HN -0.120 8.392 8.380 0.220 0.000 0.448 91 E N -1.563 118.308 120.200 -0.548 0.000 3.626 91 E HA 0.032 2.570 4.350 -3.020 0.000 0.245 91 E C -2.183 174.075 176.600 -0.571 0.000 1.236 91 E CA -0.821 54.892 56.400 -1.145 0.000 1.072 91 E CB 0.189 29.568 29.700 -0.535 0.000 1.309 91 E HN -0.526 7.600 8.360 -0.277 0.068 0.400 92 S N 0.469 115.987 115.700 -0.303 0.000 2.596 92 S HA 0.221 4.666 4.470 -0.043 0.000 0.270 92 S C 0.606 175.283 174.600 0.129 0.000 1.155 92 S CA -1.900 56.267 58.200 -0.054 0.000 0.827 92 S CB 1.567 64.659 63.200 -0.179 0.000 1.130 92 S HN -0.593 7.545 8.310 -0.287 0.000 0.467 93 L N 2.928 124.187 121.223 0.060 0.000 2.081 93 L HA -0.256 4.139 4.340 0.092 0.000 0.212 93 L C 0.878 177.763 176.870 0.024 0.000 1.080 93 L CA 2.722 57.592 54.840 0.050 0.000 0.754 93 L CB -0.238 41.827 42.059 0.010 0.000 0.893 93 L HN 0.646 8.879 8.230 0.006 0.000 0.433 94 A N -4.944 117.829 122.820 -0.079 0.000 2.259 94 A HA -0.244 4.032 4.320 -0.074 0.000 0.212 94 A C 1.062 178.635 177.584 -0.018 0.000 1.178 94 A CA 1.501 53.462 52.037 -0.127 0.000 0.734 94 A CB -0.976 17.747 19.000 -0.461 0.000 0.774 94 A HN -0.672 7.369 8.150 -0.127 0.033 0.481 95 Q N -0.695 119.158 119.800 0.089 0.000 2.030 95 Q HA -0.297 4.206 4.340 0.155 -0.070 0.204 95 Q C 1.036 177.147 176.000 0.185 0.000 0.986 95 Q CA 3.123 59.031 55.803 0.175 0.000 0.843 95 Q CB 0.241 29.163 28.738 0.306 0.000 0.904 95 Q HN -0.446 7.701 8.270 0.106 0.187 0.420 96 Y N -1.776 118.550 120.300 0.043 0.000 2.265 96 Y HA 0.020 4.582 4.550 0.020 0.000 0.290 96 Y C -0.317 175.591 175.900 0.013 0.000 1.137 96 Y CA 1.015 59.127 58.100 0.021 0.000 1.147 96 Y CB 1.771 40.236 38.460 0.009 0.000 1.104 96 Y HN -0.828 7.598 8.280 0.244 0.000 0.514 97 N N -3.497 115.237 118.700 0.057 0.000 2.578 97 N HA 0.408 5.098 4.740 -0.083 0.000 0.282 97 N C -2.687 172.838 175.510 0.026 0.000 1.119 97 N CA -1.374 51.654 53.050 -0.037 0.000 0.948 97 N CB 2.603 41.023 38.487 -0.113 0.000 1.546 97 N HN -0.687 7.819 8.380 0.210 0.000 0.525 98 P HA -0.015 4.312 4.420 -0.007 0.088 0.221 98 P C -0.265 177.038 177.300 0.004 0.000 1.150 98 P CA 1.615 64.708 63.100 -0.011 0.000 0.800 98 P CB 0.252 31.927 31.700 -0.042 0.000 0.787 99 K N -3.833 116.572 120.400 0.008 0.000 2.128 99 K HA -0.098 4.227 4.320 0.009 0.000 0.202 99 K C 0.910 177.524 176.600 0.023 0.000 1.050 99 K CA 1.799 58.093 56.287 0.012 0.000 0.966 99 K CB -0.175 32.330 32.500 0.007 0.000 0.759 99 K HN -0.291 7.911 8.250 0.005 0.051 0.454 100 L N 0.239 121.485 121.223 0.039 0.000 2.062 100 L HA -0.170 4.197 4.340 0.045 0.000 0.202 100 L C -0.309 176.610 176.870 0.082 0.000 1.079 100 L CA 0.815 55.694 54.840 0.064 0.000 0.755 100 L CB 0.880 42.991 42.059 0.086 0.000 0.913 100 L HN -0.428 7.982 8.230 0.031 -0.161 0.445 101 D N -4.093 116.388 120.400 0.134 0.000 7.980 101 D HA -0.363 4.405 4.640 0.214 0.000 0.340 101 D C -1.466 174.863 176.300 0.048 0.000 2.772 101 D CA 1.217 55.290 54.000 0.121 0.000 1.761 101 D CB -0.440 40.401 40.800 0.067 0.000 1.180 101 D HN -0.425 8.022 8.370 0.128 0.000 1.248 102 V N -2.271 117.634 119.914 -0.015 0.000 5.433 102 V HA -0.010 4.082 4.120 -0.047 0.000 0.113 102 V C -0.853 175.202 176.094 -0.065 0.000 0.910 102 V CA -0.246 62.014 62.300 -0.066 0.000 1.337 102 V CB 1.782 33.523 31.823 -0.138 0.000 2.216 102 V HN 0.079 8.269 8.190 0.000 0.000 0.473 103 K N 1.241 121.585 120.400 -0.093 0.000 2.578 103 K HA 0.321 4.583 4.320 -0.098 0.000 0.250 103 K C -1.599 174.908 176.600 -0.155 0.000 0.955 103 K CA -0.866 55.359 56.287 -0.104 0.000 0.825 103 K CB 1.138 33.590 32.500 -0.080 0.000 1.151 103 K HN -0.040 8.141 8.250 -0.115 0.000 0.432 104 L N -2.005 119.117 121.223 -0.168 0.000 3.226 104 L HA 0.336 4.353 4.340 -0.382 0.094 0.352 104 L C -1.496 175.317 176.870 -0.095 0.000 1.312 104 L CA 0.119 54.819 54.840 -0.234 0.000 0.822 104 L CB -0.836 41.082 42.059 -0.235 0.000 1.249 104 L HN 0.327 8.469 8.230 -0.148 0.000 0.590 105 L N -7.453 113.631 121.223 -0.232 0.000 2.640 105 L HA 0.331 4.625 4.340 -0.077 0.000 0.230 105 L C 0.153 176.875 176.870 -0.246 0.000 1.123 105 L CA 0.499 55.165 54.840 -0.290 0.000 0.900 105 L CB 0.641 42.418 42.059 -0.469 0.000 1.146 105 L HN -0.598 7.438 8.230 -0.322 0.000 0.484 106 Y N 0.179 120.528 120.300 0.082 0.000 2.638 106 Y HA 0.558 5.172 4.550 0.108 0.000 0.367 106 Y C -2.214 173.772 175.900 0.144 0.000 1.001 106 Y CA -3.761 54.395 58.100 0.094 0.000 1.133 106 Y CB -0.626 37.861 38.460 0.045 0.000 1.199 106 Y HN 0.298 8.451 8.280 -0.036 0.105 0.642 107 P HA 0.040 4.881 4.420 0.371 -0.198 0.271 107 P C -0.732 176.810 177.300 0.402 0.000 1.226 107 P CA -0.391 62.969 63.100 0.434 0.000 0.765 107 P CB 0.505 32.549 31.700 0.573 0.000 0.835 108 V N 6.542 126.679 119.914 0.372 0.000 2.364 108 V HA -0.059 4.222 4.120 0.269 0.000 0.252 108 V C -0.312 176.010 176.094 0.380 0.000 1.075 108 V CA -0.056 62.428 62.300 0.307 0.000 1.033 108 V CB -1.337 30.594 31.823 0.180 0.000 1.116 108 V HN -0.258 8.106 8.190 0.289 0.000 0.488 109 S N 8.948 124.842 115.700 0.324 0.000 2.443 109 S HA -0.093 4.563 4.470 0.319 0.005 0.284 109 S C -0.356 174.439 174.600 0.325 0.000 1.206 109 S CA 0.179 58.556 58.200 0.296 0.000 1.074 109 S CB -0.074 63.254 63.200 0.215 0.000 0.963 109 S HN -0.057 8.425 8.310 0.288 0.000 0.501 110 K N 0.969 121.601 120.400 0.387 0.000 3.035 110 K HA -0.469 4.257 4.320 0.676 0.000 0.262 110 K C -1.672 175.308 176.600 0.634 0.000 1.024 110 K CA 1.464 58.094 56.287 0.571 0.000 0.748 110 K CB -2.585 30.202 32.500 0.478 0.000 1.247 110 K HN 0.811 9.196 8.250 0.355 0.078 0.482 111 Y N 0.000 120.402 120.300 0.171 0.000 2.660 111 Y HA 0.000 4.467 4.550 -0.139 0.000 0.201 111 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 111 Y CB 0.000 38.514 38.460 0.090 0.000 1.050 111 Y HN 0.000 8.455 8.280 0.371 0.047 0.758