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 2kck_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVDQNPEEYY LEGVLQYDAG NYTESIDLFE KAIQLDPEES KYWLMKGKAL DATA SEQUENCE YNLERYEEAV DCYNYVINVI EDEYNKDVWA AKADALRYIE GKEVEAEIAE DATA SEQUENCE ARAKLEHHHH HH 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 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 V N 3.161 123.068 119.914 -0.012 0.000 2.348 2 V HA 0.076 4.180 4.120 -0.027 0.000 0.270 2 V C -1.556 174.525 176.094 -0.022 0.000 1.037 2 V CA -0.076 62.209 62.300 -0.024 0.000 0.872 2 V CB 0.314 32.115 31.823 -0.036 0.000 1.002 2 V HN 0.078 8.264 8.190 -0.007 0.000 0.464 3 D N 6.708 127.096 120.400 -0.021 0.000 2.479 3 D HA 0.319 4.955 4.640 -0.006 0.000 0.246 3 D C -1.349 174.944 176.300 -0.013 0.000 1.336 3 D CA -0.002 53.991 54.000 -0.012 0.000 0.967 3 D CB 1.400 42.196 40.800 -0.008 0.000 1.275 3 D HN 0.318 8.674 8.370 -0.023 0.000 0.577 4 Q N 2.612 122.405 119.800 -0.012 0.000 2.258 4 Q HA 0.042 4.375 4.340 -0.012 0.000 0.173 4 Q C -0.733 175.269 176.000 0.003 0.000 0.618 4 Q CA 0.853 56.647 55.803 -0.015 0.000 0.841 4 Q CB 1.453 30.166 28.738 -0.041 0.000 1.177 4 Q HN 0.373 8.640 8.270 -0.005 0.000 0.441 5 N N -5.863 112.842 118.700 0.009 0.000 2.070 5 N HA 0.227 5.013 4.740 0.078 0.000 0.284 5 N C -2.276 173.302 175.510 0.113 0.000 1.046 5 N CA 1.311 54.391 53.050 0.049 0.000 0.730 5 N CB 0.884 39.375 38.487 0.005 0.000 1.826 5 N HN 0.004 8.378 8.380 -0.010 0.000 0.704 6 P HA 0.181 4.703 4.420 0.170 0.000 0.255 6 P C -0.736 176.737 177.300 0.289 0.000 1.427 6 P CA 0.175 63.354 63.100 0.132 0.000 0.863 6 P CB -0.329 31.362 31.700 -0.014 0.000 1.444 7 E N -0.223 120.114 120.200 0.228 0.000 2.051 7 E HA -0.275 4.184 4.350 0.183 0.000 0.189 7 E C 2.515 179.286 176.600 0.285 0.000 0.979 7 E CA 2.972 59.486 56.400 0.189 0.000 0.803 7 E CB 0.025 29.774 29.700 0.083 0.000 0.761 7 E HN 0.203 8.555 8.360 0.184 0.118 0.451 8 E N -0.490 119.888 120.200 0.297 0.000 2.152 8 E HA -0.183 4.410 4.350 0.406 0.000 0.192 8 E C 2.399 179.178 176.600 0.297 0.000 0.983 8 E CA 2.295 58.878 56.400 0.305 0.000 0.818 8 E CB -0.507 29.261 29.700 0.114 0.000 0.758 8 E HN -0.035 8.485 8.360 0.266 0.000 0.467 9 Y N -0.953 119.456 120.300 0.183 0.000 2.365 9 Y HA -0.391 4.183 4.550 0.041 0.000 0.287 9 Y C 1.714 177.662 175.900 0.080 0.000 1.162 9 Y CA 2.767 60.928 58.100 0.102 0.000 1.260 9 Y CB -0.703 37.815 38.460 0.097 0.000 0.976 9 Y HN -0.057 8.569 8.280 0.576 0.000 0.548 10 Y N -0.625 119.780 120.300 0.176 0.000 2.516 10 Y HA -0.442 4.143 4.550 0.060 0.000 0.284 10 Y C 0.679 176.598 175.900 0.031 0.000 1.166 10 Y CA 0.616 58.769 58.100 0.088 0.000 1.350 10 Y CB -1.478 37.036 38.460 0.091 0.000 0.967 10 Y HN -0.643 7.946 8.280 0.601 0.051 0.568 11 L N -2.561 118.193 121.223 -0.781 0.000 2.270 11 L HA -0.457 3.167 4.340 -1.192 0.000 0.217 11 L C 1.742 178.374 176.870 -0.398 0.000 1.107 11 L CA 2.903 57.288 54.840 -0.758 0.000 0.772 11 L CB -1.120 40.694 42.059 -0.410 0.000 0.902 11 L HN -0.346 7.565 8.230 -0.386 0.087 0.439 12 E N -0.097 119.968 120.200 -0.224 0.000 2.038 12 E HA -0.371 3.925 4.350 -0.089 0.000 0.195 12 E C 2.296 178.839 176.600 -0.095 0.000 1.000 12 E CA 3.025 59.363 56.400 -0.104 0.000 0.803 12 E CB -0.672 29.017 29.700 -0.018 0.000 0.750 12 E HN -0.025 8.166 8.360 -0.175 0.064 0.448 13 G N -1.464 107.278 108.800 -0.096 0.000 2.681 13 G HA2 -0.303 3.682 3.960 0.040 0.000 0.224 13 G HA3 -0.303 3.634 3.960 -0.039 0.000 0.224 13 G C 1.853 176.742 174.900 -0.017 0.000 1.100 13 G CA 2.303 47.386 45.100 -0.029 0.000 0.743 13 G HN -0.097 8.126 8.290 -0.110 0.000 0.612 14 V N 2.509 122.355 119.914 -0.113 0.000 2.302 14 V HA -0.323 3.758 4.120 -0.065 0.000 0.243 14 V C 1.432 177.526 176.094 0.001 0.000 1.036 14 V CA 3.221 65.476 62.300 -0.075 0.000 1.020 14 V CB -0.494 31.243 31.823 -0.144 0.000 0.657 14 V HN -0.608 7.309 8.190 -0.206 0.150 0.453 15 L N -0.797 120.399 121.223 -0.044 0.000 1.965 15 L HA -0.562 3.749 4.340 -0.049 0.000 0.226 15 L C 2.211 179.071 176.870 -0.017 0.000 1.083 15 L CA 3.331 58.146 54.840 -0.041 0.000 0.790 15 L CB -1.063 40.961 42.059 -0.058 0.000 0.898 15 L HN -0.282 7.828 8.230 -0.089 0.067 0.439 16 Q N -2.989 116.813 119.800 0.003 0.000 2.029 16 Q HA -0.414 3.967 4.340 -0.074 -0.085 0.209 16 Q C 2.881 178.880 176.000 -0.002 0.000 0.999 16 Q CA 2.888 58.685 55.803 -0.010 0.000 0.857 16 Q CB -0.330 28.425 28.738 0.029 0.000 0.926 16 Q HN -0.700 7.572 8.270 0.004 0.000 0.415 17 Y N -1.516 118.751 120.300 -0.056 0.000 2.030 17 Y HA -0.459 4.072 4.550 -0.032 0.000 0.274 17 Y C 1.516 177.384 175.900 -0.052 0.000 1.153 17 Y CA 3.210 61.284 58.100 -0.043 0.000 1.115 17 Y CB -0.083 38.356 38.460 -0.034 0.000 0.969 17 Y HN -0.717 7.778 8.280 0.359 0.000 0.488 18 D N -2.264 118.207 120.400 0.119 0.000 2.092 18 D HA -0.101 4.560 4.640 0.036 0.000 0.203 18 D C 0.249 176.532 176.300 -0.028 0.000 0.978 18 D CA 1.312 55.331 54.000 0.031 0.000 0.861 18 D CB 0.472 41.281 40.800 0.014 0.000 1.005 18 D HN 0.088 8.442 8.370 0.149 0.105 0.450 19 A N 0.066 122.858 122.820 -0.047 0.000 2.476 19 A HA -0.004 4.263 4.320 -0.087 0.000 0.275 19 A C 0.463 177.959 177.584 -0.147 0.000 1.133 19 A CA 0.356 52.339 52.037 -0.090 0.000 0.797 19 A CB -0.489 18.458 19.000 -0.087 0.000 1.081 19 A HN -0.566 7.518 8.150 -0.032 0.047 0.510 20 G N 2.762 111.452 108.800 -0.182 0.000 3.102 20 G HA2 -0.152 3.636 3.960 -0.287 0.000 0.264 20 G HA3 -0.152 3.661 3.960 -0.245 0.000 0.264 20 G C -1.293 173.305 174.900 -0.505 0.000 0.788 20 G CA 0.193 45.116 45.100 -0.295 0.000 2.029 20 G HN 0.443 8.647 8.290 -0.144 0.000 0.608 21 N N 2.099 120.492 118.700 -0.511 0.000 2.687 21 N HA 0.315 4.580 4.740 -0.791 0.000 0.275 21 N C -0.513 174.734 175.510 -0.438 0.000 1.789 21 N CA -1.477 51.241 53.050 -0.554 0.000 0.806 21 N CB 0.632 38.961 38.487 -0.263 0.000 1.256 21 N HN -0.257 7.844 8.380 -0.359 0.064 0.500 22 Y N -0.661 119.591 120.300 -0.079 0.000 2.219 22 Y HA -0.422 4.073 4.550 -0.092 0.000 0.283 22 Y C 1.397 177.249 175.900 -0.080 0.000 1.191 22 Y CA 1.559 59.603 58.100 -0.092 0.000 1.199 22 Y CB -1.549 36.841 38.460 -0.117 0.000 0.972 22 Y HN 0.221 7.349 8.280 -1.920 0.000 0.527 23 T N 0.697 115.372 114.554 0.201 0.000 2.708 23 T HA -0.415 4.003 4.350 0.114 0.000 0.266 23 T C 2.077 176.796 174.700 0.031 0.000 1.037 23 T CA 3.777 65.944 62.100 0.112 0.000 1.146 23 T CB -0.730 68.198 68.868 0.100 0.000 0.865 23 T HN -0.406 7.996 8.240 0.194 -0.045 0.435 24 E N 2.785 122.973 120.200 -0.019 0.000 2.058 24 E HA -0.330 4.146 4.350 -0.010 -0.133 0.194 24 E C 2.470 179.070 176.600 -0.000 0.000 0.997 24 E CA 3.066 59.453 56.400 -0.022 0.000 0.801 24 E CB -0.372 29.294 29.700 -0.056 0.000 0.746 24 E HN 0.088 8.547 8.360 -0.062 -0.136 0.450 25 S N -0.671 115.025 115.700 -0.006 0.000 2.440 25 S HA -0.329 4.148 4.470 0.013 0.000 0.240 25 S C 1.951 176.586 174.600 0.060 0.000 1.014 25 S CA 2.972 61.180 58.200 0.013 0.000 0.980 25 S CB -0.455 62.737 63.200 -0.012 0.000 0.775 25 S HN -0.453 7.841 8.310 -0.026 0.000 0.499 26 I N 2.611 123.213 120.570 0.053 0.000 2.226 26 I HA -0.525 3.723 4.170 0.130 0.000 0.245 26 I C 0.696 176.878 176.117 0.108 0.000 1.100 26 I CA 3.656 65.011 61.300 0.092 0.000 1.374 26 I CB -0.096 37.939 38.000 0.058 0.000 1.057 26 I HN -0.260 7.789 8.210 0.034 0.181 0.413 27 D N -0.123 120.318 120.400 0.068 0.000 2.104 27 D HA -0.278 4.391 4.640 0.048 0.000 0.194 27 D C 2.628 178.978 176.300 0.083 0.000 0.994 27 D CA 3.424 57.459 54.000 0.059 0.000 0.830 27 D CB -0.556 40.267 40.800 0.039 0.000 0.959 27 D HN -0.001 8.301 8.370 0.050 0.098 0.452 28 L N -1.338 119.948 121.223 0.105 0.000 2.056 28 L HA -0.231 4.236 4.340 0.213 0.000 0.207 28 L C 2.118 179.083 176.870 0.158 0.000 1.078 28 L CA 2.555 57.493 54.840 0.164 0.000 0.749 28 L CB -0.782 41.356 42.059 0.132 0.000 0.901 28 L HN -0.855 7.425 8.230 0.084 0.000 0.433 29 F N 1.356 121.291 119.950 -0.026 0.000 2.095 29 F HA -0.490 3.980 4.527 -0.095 0.000 0.298 29 F C 1.176 176.903 175.800 -0.122 0.000 1.104 29 F CA 3.790 61.733 58.000 -0.094 0.000 1.232 29 F CB -0.132 38.787 39.000 -0.135 0.000 0.987 29 F HN 0.650 8.986 8.300 0.245 0.110 0.475 30 E N -1.799 118.349 120.200 -0.086 0.000 2.130 30 E HA -0.510 3.659 4.350 -0.301 0.000 0.196 30 E C 2.648 179.102 176.600 -0.244 0.000 0.998 30 E CA 3.415 59.702 56.400 -0.190 0.000 0.806 30 E CB -0.416 29.257 29.700 -0.044 0.000 0.738 30 E HN 0.488 8.795 8.360 0.103 0.114 0.459 31 K N -0.867 119.429 120.400 -0.172 0.000 2.025 31 K HA -0.220 3.988 4.320 -0.188 0.000 0.207 31 K C 2.240 178.557 176.600 -0.472 0.000 1.049 31 K CA 3.049 59.195 56.287 -0.234 0.000 0.933 31 K CB -0.025 32.444 32.500 -0.051 0.000 0.714 31 K HN -0.689 7.416 8.250 -0.076 0.100 0.438 32 A N -0.134 122.393 122.820 -0.487 0.000 1.873 32 A HA -0.269 3.661 4.320 -0.649 0.000 0.218 32 A C 2.323 179.662 177.584 -0.408 0.000 1.193 32 A CA 3.058 54.819 52.037 -0.459 0.000 0.629 32 A CB -0.798 18.103 19.000 -0.165 0.000 0.826 32 A HN -0.225 7.660 8.150 -0.325 0.070 0.447 33 I N -2.184 118.071 120.570 -0.525 0.000 2.226 33 I HA -0.453 3.492 4.170 -0.375 0.000 0.245 33 I C 2.113 178.065 176.117 -0.276 0.000 1.100 33 I CA 3.273 64.303 61.300 -0.450 0.000 1.374 33 I CB -0.104 37.504 38.000 -0.653 0.000 1.057 33 I HN -0.343 7.450 8.210 -0.696 0.000 0.413 34 Q N -0.628 119.011 119.800 -0.267 0.000 2.197 34 Q HA -0.312 3.952 4.340 -0.126 0.000 0.207 34 Q C 2.499 178.405 176.000 -0.158 0.000 0.984 34 Q CA 2.799 58.498 55.803 -0.173 0.000 0.869 34 Q CB 0.014 28.658 28.738 -0.156 0.000 0.906 34 Q HN -0.407 7.596 8.270 -0.322 0.074 0.426 35 L N -2.013 119.079 121.223 -0.219 0.000 2.017 35 L HA -0.214 4.040 4.340 -0.142 0.000 0.208 35 L C 0.359 177.155 176.870 -0.124 0.000 1.073 35 L CA 2.420 57.152 54.840 -0.179 0.000 0.745 35 L CB 0.315 42.228 42.059 -0.244 0.000 0.894 35 L HN -0.499 7.432 8.230 -0.295 0.122 0.432 36 D N -4.742 115.578 120.400 -0.133 0.000 2.400 36 D HA 0.145 4.749 4.640 -0.059 0.000 0.197 36 D C -2.631 173.622 176.300 -0.078 0.000 1.295 36 D CA -1.558 52.391 54.000 -0.086 0.000 0.878 36 D CB 2.231 42.983 40.800 -0.080 0.000 1.659 36 D HN -0.807 7.457 8.370 -0.176 0.000 0.546 37 P HA 0.304 4.748 4.420 0.039 0.000 0.287 37 P C -1.387 175.970 177.300 0.095 0.000 1.294 37 P CA -0.065 63.080 63.100 0.074 0.000 0.776 37 P CB 0.660 32.464 31.700 0.172 0.000 0.889 38 E N 0.293 120.554 120.200 0.102 0.000 1.728 38 E HA -0.100 4.318 4.350 0.114 0.000 0.184 38 E C -0.872 175.771 176.600 0.071 0.000 0.835 38 E CA 0.529 56.977 56.400 0.080 0.000 1.178 38 E CB -0.545 29.165 29.700 0.016 0.000 3.283 38 E HN 0.460 8.879 8.360 0.098 0.000 0.662 39 E N 1.741 121.964 120.200 0.038 0.000 2.046 39 E HA 0.205 4.558 4.350 0.006 0.000 0.279 39 E C 0.244 176.984 176.600 0.233 0.000 0.989 39 E CA -1.573 54.827 56.400 -0.001 0.000 0.798 39 E CB 0.256 29.736 29.700 -0.367 0.000 1.086 39 E HN -0.214 8.151 8.360 0.009 0.000 0.399 40 S N 7.502 123.355 115.700 0.256 0.000 2.355 40 S HA -0.299 4.477 4.470 0.510 0.000 0.222 40 S C 1.487 176.313 174.600 0.377 0.000 1.031 40 S CA 3.169 61.578 58.200 0.349 0.000 0.993 40 S CB 0.204 63.529 63.200 0.209 0.000 0.859 40 S HN 0.579 8.990 8.310 0.168 0.000 0.453 41 K N 0.914 121.498 120.400 0.306 0.000 2.228 41 K HA -0.324 4.151 4.320 0.258 0.000 0.205 41 K C 2.631 179.493 176.600 0.436 0.000 1.045 41 K CA 2.929 59.411 56.287 0.326 0.000 0.931 41 K CB -0.361 32.320 32.500 0.302 0.000 0.727 41 K HN 0.258 8.651 8.250 0.239 0.000 0.458 42 Y N -2.963 117.459 120.300 0.202 0.000 2.337 42 Y HA -0.215 4.488 4.550 0.255 0.000 0.293 42 Y C 2.140 178.223 175.900 0.304 0.000 1.123 42 Y CA 1.569 59.812 58.100 0.238 0.000 1.201 42 Y CB -0.325 38.193 38.460 0.097 0.000 1.011 42 Y HN -0.871 7.609 8.280 0.574 0.144 0.545 43 W N -1.689 119.875 121.300 0.439 0.000 2.418 43 W HA -0.316 4.622 4.660 0.465 0.000 0.292 43 W C 1.620 178.236 176.519 0.162 0.000 1.213 43 W CA 3.553 61.095 57.345 0.329 0.000 1.283 43 W CB 0.365 29.981 29.460 0.260 0.000 1.119 43 W HN 0.191 8.614 8.180 0.613 0.124 0.542 44 L N 0.436 121.881 121.223 0.370 0.000 2.079 44 L HA -0.430 4.043 4.340 0.223 0.000 0.210 44 L C 1.533 178.472 176.870 0.115 0.000 1.081 44 L CA 3.422 58.395 54.840 0.221 0.000 0.752 44 L CB -0.269 41.902 42.059 0.187 0.000 0.896 44 L HN 0.124 8.595 8.230 0.401 0.000 0.433 45 M N -2.424 117.199 119.600 0.039 0.000 2.159 45 M HA -0.394 4.062 4.480 -0.041 0.000 0.263 45 M C 1.789 177.950 176.300 -0.231 0.000 1.063 45 M CA 2.846 58.083 55.300 -0.106 0.000 1.110 45 M CB -0.964 31.519 32.600 -0.195 0.000 1.374 45 M HN -0.746 7.592 8.290 0.093 0.008 0.411 46 K N -0.200 119.991 120.400 -0.347 0.000 2.063 46 K HA -0.339 3.606 4.320 -0.625 0.000 0.208 46 K C 2.114 178.665 176.600 -0.082 0.000 1.048 46 K CA 3.135 59.190 56.287 -0.387 0.000 0.928 46 K CB -0.705 31.644 32.500 -0.252 0.000 0.713 46 K HN -0.613 7.377 8.250 -0.266 0.100 0.442 47 G N -1.880 106.956 108.800 0.061 0.000 2.476 47 G HA2 -0.378 3.652 3.960 0.117 0.000 0.218 47 G HA3 -0.378 3.664 3.960 0.137 0.000 0.218 47 G C 1.185 176.139 174.900 0.090 0.000 1.164 47 G CA 2.332 47.495 45.100 0.105 0.000 0.768 47 G HN -0.316 8.041 8.290 0.111 0.000 0.560 48 K N 1.547 121.988 120.400 0.069 0.000 2.152 48 K HA -0.394 4.064 4.320 0.230 0.000 0.206 48 K C 2.408 178.998 176.600 -0.016 0.000 1.048 48 K CA 3.226 59.568 56.287 0.092 0.000 0.933 48 K CB -0.249 32.283 32.500 0.054 0.000 0.721 48 K HN -0.672 7.608 8.250 0.049 0.000 0.447 49 A N -0.059 122.709 122.820 -0.086 0.000 1.855 49 A HA -0.173 4.050 4.320 -0.162 0.000 0.215 49 A C 2.280 179.762 177.584 -0.170 0.000 1.191 49 A CA 2.918 54.867 52.037 -0.147 0.000 0.613 49 A CB -0.732 18.165 19.000 -0.172 0.000 0.829 49 A HN -0.439 7.537 8.150 -0.096 0.116 0.442 50 L N -1.957 119.206 121.223 -0.101 0.000 2.017 50 L HA -0.441 3.820 4.340 -0.132 0.000 0.208 50 L C 1.821 178.609 176.870 -0.137 0.000 1.073 50 L CA 3.100 57.881 54.840 -0.098 0.000 0.745 50 L CB -0.246 41.803 42.059 -0.017 0.000 0.894 50 L HN 0.005 8.194 8.230 -0.068 0.000 0.432 51 Y N -1.071 119.128 120.300 -0.168 0.000 2.097 51 Y HA -0.547 3.850 4.550 -0.255 0.000 0.282 51 Y C 2.216 177.943 175.900 -0.289 0.000 1.152 51 Y CA 2.549 60.531 58.100 -0.197 0.000 1.136 51 Y CB -0.490 37.934 38.460 -0.061 0.000 0.975 51 Y HN 0.484 8.717 8.280 0.101 0.107 0.498 52 N N -1.373 116.877 118.700 -0.750 0.000 2.289 52 N HA -0.242 3.794 4.740 -1.173 0.000 0.184 52 N C 1.405 176.507 175.510 -0.680 0.000 1.016 52 N CA 2.807 55.350 53.050 -0.845 0.000 0.872 52 N CB 0.048 38.196 38.487 -0.566 0.000 0.973 52 N HN -0.234 7.907 8.380 -0.398 0.000 0.433 53 L N -2.019 118.869 121.223 -0.558 0.000 2.675 53 L HA -0.044 3.952 4.340 -0.573 0.000 0.239 53 L C -0.620 175.983 176.870 -0.445 0.000 1.151 53 L CA 0.424 54.970 54.840 -0.490 0.000 0.905 53 L CB -0.318 41.529 42.059 -0.353 0.000 1.057 53 L HN -0.456 7.352 8.230 -0.467 0.142 0.435 54 E N -4.039 115.801 120.200 -0.600 0.000 3.763 54 E HA -0.385 3.345 4.350 -1.034 0.000 0.319 54 E C -0.741 175.303 176.600 -0.927 0.000 0.804 54 E CA 1.556 57.500 56.400 -0.759 0.000 1.196 54 E CB -1.098 28.409 29.700 -0.321 0.000 1.607 54 E HN -0.083 7.649 8.360 -0.678 0.222 0.431 55 R N -0.694 119.427 120.500 -0.632 0.000 3.956 55 R HA 0.188 4.381 4.340 -0.245 0.000 0.237 55 R C -0.405 175.749 176.300 -0.242 0.000 1.552 55 R CA -2.773 53.124 56.100 -0.338 0.000 1.529 55 R CB -2.460 27.739 30.300 -0.168 0.000 1.376 55 R HN -0.031 7.851 8.270 -0.536 0.067 0.733 56 Y N 1.255 121.621 120.300 0.110 0.000 2.181 56 Y HA -0.523 4.141 4.550 0.190 0.000 0.288 56 Y C 1.773 177.712 175.900 0.066 0.000 1.146 56 Y CA 4.008 62.185 58.100 0.129 0.000 1.164 56 Y CB -0.730 37.805 38.460 0.126 0.000 0.982 56 Y HN -0.671 7.023 8.280 -0.892 0.050 0.515 57 E N -1.131 119.195 120.200 0.209 0.000 2.028 57 E HA -0.486 3.936 4.350 0.119 0.000 0.191 57 E C 1.950 178.601 176.600 0.085 0.000 0.988 57 E CA 3.471 59.946 56.400 0.126 0.000 0.799 57 E CB -0.442 29.323 29.700 0.108 0.000 0.755 57 E HN 0.300 8.799 8.360 0.243 0.006 0.447 58 E N 0.145 120.381 120.200 0.060 0.000 2.077 58 E HA -0.285 4.333 4.350 0.056 -0.234 0.193 58 E C 2.011 178.652 176.600 0.067 0.000 0.989 58 E CA 2.627 59.058 56.400 0.051 0.000 0.800 58 E CB -0.582 29.132 29.700 0.024 0.000 0.746 58 E HN -0.095 8.294 8.360 0.049 0.000 0.452 59 A N -0.775 122.084 122.820 0.066 0.000 1.908 59 A HA -0.256 4.120 4.320 0.094 0.000 0.218 59 A C 2.073 179.719 177.584 0.104 0.000 1.181 59 A CA 3.043 55.135 52.037 0.092 0.000 0.627 59 A CB -0.607 18.464 19.000 0.118 0.000 0.818 59 A HN 0.392 8.457 8.150 0.047 0.114 0.445 60 V N -2.055 117.911 119.914 0.087 0.000 2.407 60 V HA -0.487 3.671 4.120 0.064 0.000 0.248 60 V C 1.165 177.336 176.094 0.128 0.000 1.055 60 V CA 4.543 66.892 62.300 0.082 0.000 1.049 60 V CB -0.927 30.922 31.823 0.043 0.000 0.662 60 V HN -0.264 7.891 8.190 0.088 0.088 0.455 61 D N -0.189 120.270 120.400 0.098 0.000 2.190 61 D HA -0.231 4.457 4.640 0.081 0.000 0.200 61 D C 2.595 178.943 176.300 0.078 0.000 0.992 61 D CA 3.492 57.542 54.000 0.083 0.000 0.854 61 D CB -0.988 39.852 40.800 0.066 0.000 0.936 61 D HN -0.394 7.920 8.370 0.087 0.109 0.462 62 C N -0.174 119.188 119.300 0.103 0.000 2.476 62 C HA -0.323 4.110 4.460 -0.046 0.000 0.278 62 C C 1.409 176.448 174.990 0.082 0.000 1.274 62 C CA 4.416 63.492 59.018 0.095 0.000 1.713 62 C CB 0.162 28.044 27.740 0.237 0.000 2.039 62 C HN -0.623 7.556 8.230 0.121 0.124 0.484 63 Y N 1.290 121.580 120.300 -0.017 0.000 2.128 63 Y HA -0.539 3.962 4.550 -0.082 0.000 0.284 63 Y C 1.440 177.254 175.900 -0.144 0.000 1.154 63 Y CA 3.268 61.309 58.100 -0.098 0.000 1.149 63 Y CB -0.305 38.064 38.460 -0.153 0.000 0.976 63 Y HN -0.503 7.848 8.280 0.234 0.070 0.505 64 N N -1.606 117.075 118.700 -0.032 0.000 2.244 64 N HA -0.434 4.083 4.740 -0.372 0.000 0.183 64 N C 1.863 177.235 175.510 -0.229 0.000 1.016 64 N CA 3.098 56.053 53.050 -0.159 0.000 0.866 64 N CB 0.240 38.754 38.487 0.044 0.000 0.980 64 N HN -0.100 8.408 8.380 0.214 0.000 0.430 65 Y N 1.804 121.929 120.300 -0.292 0.000 2.145 65 Y HA -0.411 3.958 4.550 -0.301 0.000 0.286 65 Y C 1.941 177.580 175.900 -0.434 0.000 1.145 65 Y CA 4.087 61.958 58.100 -0.382 0.000 1.148 65 Y CB 0.072 38.202 38.460 -0.551 0.000 0.981 65 Y HN -0.421 7.755 8.280 0.002 0.105 0.507 66 V N -1.268 118.469 119.914 -0.295 0.000 2.469 66 V HA -0.492 3.445 4.120 -0.305 0.000 0.251 66 V C 1.541 177.416 176.094 -0.364 0.000 1.064 66 V CA 4.601 66.720 62.300 -0.301 0.000 1.066 66 V CB -0.376 31.353 31.823 -0.157 0.000 0.667 66 V HN -0.038 8.046 8.190 -0.177 0.000 0.461 67 I N -3.152 117.146 120.570 -0.453 0.000 3.030 67 I HA -0.139 3.962 4.170 -0.295 -0.108 0.270 67 I C 1.458 177.396 176.117 -0.298 0.000 1.211 67 I CA 2.050 63.117 61.300 -0.387 0.000 1.479 67 I CB 0.296 37.968 38.000 -0.546 0.000 1.105 67 I HN -0.773 6.996 8.210 -0.515 0.131 0.447 68 N N 0.506 118.995 118.700 -0.353 0.000 2.178 68 N HA -0.143 4.471 4.740 -0.211 0.000 0.189 68 N C 1.677 176.978 175.510 -0.347 0.000 1.048 68 N CA 2.856 55.724 53.050 -0.303 0.000 0.855 68 N CB 0.094 38.404 38.487 -0.296 0.000 1.028 68 N HN -0.011 7.904 8.380 -0.414 0.216 0.441 69 V N -1.009 118.562 119.914 -0.573 0.000 2.295 69 V HA -0.326 3.568 4.120 -0.376 0.000 0.246 69 V C -0.153 175.749 176.094 -0.320 0.000 1.049 69 V CA 3.343 65.332 62.300 -0.518 0.000 1.024 69 V CB 0.280 31.575 31.823 -0.880 0.000 0.648 69 V HN -0.162 7.536 8.190 -0.819 0.000 0.447 70 I N -2.217 118.167 120.570 -0.310 0.000 2.377 70 I HA 0.014 4.106 4.170 -0.131 0.000 0.293 70 I C -0.908 175.125 176.117 -0.139 0.000 0.987 70 I CA -0.951 60.246 61.300 -0.172 0.000 1.185 70 I CB 1.466 39.393 38.000 -0.123 0.000 1.341 70 I HN -1.007 6.953 8.210 -0.416 0.000 0.455 71 E N 4.759 124.908 120.200 -0.084 0.000 2.382 71 E HA -0.145 4.167 4.350 -0.062 0.000 0.190 71 E C 0.067 176.661 176.600 -0.009 0.000 1.125 71 E CA 0.596 56.966 56.400 -0.049 0.000 0.929 71 E CB -0.551 29.130 29.700 -0.031 0.000 1.053 71 E HN 0.558 8.873 8.360 -0.074 0.000 0.475 72 D N 0.910 121.301 120.400 -0.015 0.000 2.977 72 D HA -0.070 4.609 4.640 0.066 0.000 0.241 72 D C -1.076 175.278 176.300 0.090 0.000 1.206 72 D CA -1.239 52.787 54.000 0.043 0.000 0.902 72 D CB -0.934 39.887 40.800 0.036 0.000 1.131 72 D HN 0.138 8.327 8.370 -0.054 0.149 0.447 73 E N 0.825 121.094 120.200 0.116 0.000 1.842 73 E HA -0.100 4.346 4.350 0.160 0.000 0.278 73 E C -1.222 175.635 176.600 0.429 0.000 1.171 73 E CA 0.759 57.295 56.400 0.227 0.000 1.127 73 E CB -1.140 28.682 29.700 0.203 0.000 1.100 73 E HN 0.055 8.341 8.360 0.082 0.124 0.456 74 Y N 3.242 123.710 120.300 0.281 0.000 2.664 74 Y HA -0.054 4.645 4.550 0.249 0.000 0.312 74 Y C -1.704 174.357 175.900 0.269 0.000 0.914 74 Y CA 0.886 59.133 58.100 0.245 0.000 0.967 74 Y CB 2.178 40.710 38.460 0.120 0.000 1.431 74 Y HN -0.138 8.326 8.280 0.363 0.034 0.578 75 N N 3.469 122.340 118.700 0.285 0.000 2.347 75 N HA -0.249 4.609 4.740 0.196 0.000 0.278 75 N C 0.797 176.423 175.510 0.193 0.000 1.367 75 N CA 1.347 54.515 53.050 0.196 0.000 0.898 75 N CB 0.199 38.779 38.487 0.155 0.000 1.203 75 N HN -0.680 7.880 8.380 0.299 0.000 0.491 76 K N 4.955 125.386 120.400 0.051 0.000 2.063 76 K HA -0.432 3.920 4.320 0.054 0.000 0.208 76 K C 1.442 178.123 176.600 0.136 0.000 1.048 76 K CA 4.184 60.499 56.287 0.048 0.000 0.928 76 K CB -0.233 32.238 32.500 -0.048 0.000 0.713 76 K HN 0.383 8.634 8.250 0.001 0.000 0.442 77 D N -0.640 119.829 120.400 0.115 0.000 2.123 77 D HA -0.206 4.493 4.640 0.099 0.000 0.196 77 D C 2.228 178.610 176.300 0.135 0.000 0.992 77 D CA 2.985 57.054 54.000 0.114 0.000 0.833 77 D CB -0.932 39.931 40.800 0.105 0.000 0.954 77 D HN 0.100 8.531 8.370 0.102 0.000 0.455 78 V N 0.151 120.152 119.914 0.144 0.000 2.261 78 V HA -0.392 3.803 4.120 0.125 0.000 0.246 78 V C 2.195 178.386 176.094 0.161 0.000 1.047 78 V CA 3.674 66.047 62.300 0.121 0.000 1.015 78 V CB -0.461 31.376 31.823 0.024 0.000 0.642 78 V HN -0.307 7.878 8.190 0.145 0.092 0.446 79 W N -1.344 120.053 121.300 0.162 0.000 2.338 79 W HA -0.473 4.332 4.660 0.241 0.000 0.304 79 W C 1.849 178.377 176.519 0.015 0.000 1.212 79 W CA 4.340 61.762 57.345 0.128 0.000 1.264 79 W CB -0.534 28.957 29.460 0.052 0.000 1.142 79 W HN -0.251 8.144 8.180 0.360 0.000 0.512 80 A N -2.239 120.723 122.820 0.236 0.000 1.902 80 A HA -0.404 3.980 4.320 0.107 0.000 0.217 80 A C 1.567 179.184 177.584 0.055 0.000 1.181 80 A CA 2.812 54.920 52.037 0.118 0.000 0.623 80 A CB -1.152 17.903 19.000 0.092 0.000 0.818 80 A HN 0.198 8.499 8.150 0.252 0.000 0.443 81 A N -1.450 121.406 122.820 0.061 0.000 1.883 81 A HA -0.352 3.978 4.320 0.016 0.000 0.217 81 A C 1.740 179.270 177.584 -0.091 0.000 1.186 81 A CA 2.806 54.853 52.037 0.016 0.000 0.624 81 A CB -0.800 18.241 19.000 0.068 0.000 0.822 81 A HN -0.226 7.902 8.150 0.100 0.082 0.444 82 K N -1.279 119.051 120.400 -0.117 0.000 2.032 82 K HA -0.451 3.706 4.320 -0.271 0.000 0.209 82 K C 1.892 178.352 176.600 -0.234 0.000 1.048 82 K CA 3.351 59.466 56.287 -0.286 0.000 0.927 82 K CB 0.019 32.111 32.500 -0.680 0.000 0.712 82 K HN -0.491 7.730 8.250 -0.048 0.000 0.441 83 A N -1.046 121.696 122.820 -0.131 0.000 1.892 83 A HA -0.421 3.842 4.320 -0.096 0.000 0.218 83 A C 1.851 179.346 177.584 -0.148 0.000 1.188 83 A CA 3.458 55.436 52.037 -0.098 0.000 0.631 83 A CB -0.793 18.191 19.000 -0.027 0.000 0.822 83 A HN -0.388 7.721 8.150 -0.067 0.000 0.447 84 D N -3.176 117.113 120.400 -0.185 0.000 2.149 84 D HA -0.278 4.326 4.640 -0.060 0.000 0.198 84 D C 0.933 176.869 176.300 -0.607 0.000 0.990 84 D CA 2.677 56.518 54.000 -0.264 0.000 0.839 84 D CB -0.666 39.987 40.800 -0.244 0.000 0.948 84 D HN -0.515 7.768 8.370 -0.145 0.000 0.460 85 A N -1.938 120.461 122.820 -0.702 0.000 1.873 85 A HA -0.241 3.547 4.320 -0.887 0.000 0.215 85 A C 2.147 179.678 177.584 -0.089 0.000 1.186 85 A CA 2.638 54.369 52.037 -0.510 0.000 0.616 85 A CB -0.023 18.823 19.000 -0.257 0.000 0.823 85 A HN -0.501 7.211 8.150 -0.519 0.126 0.442 86 L N -1.643 119.498 121.223 -0.137 0.000 2.093 86 L HA -0.309 3.979 4.340 -0.086 0.000 0.208 86 L C 2.215 178.994 176.870 -0.151 0.000 1.085 86 L CA 2.735 57.507 54.840 -0.113 0.000 0.755 86 L CB -0.625 41.364 42.059 -0.118 0.000 0.904 86 L HN -0.138 7.979 8.230 -0.188 0.000 0.435 87 R N -3.952 116.447 120.500 -0.167 0.000 2.371 87 R HA -0.314 3.821 4.340 -0.342 0.000 0.226 87 R C -0.079 175.771 176.300 -0.750 0.000 1.132 87 R CA 1.945 57.828 56.100 -0.361 0.000 1.027 87 R CB 0.016 30.162 30.300 -0.257 0.000 0.848 87 R HN 0.014 8.107 8.270 -0.139 0.093 0.479 88 Y N -3.180 117.048 120.300 -0.119 0.000 2.512 88 Y HA 0.058 4.477 4.550 -0.218 0.000 0.326 88 Y C -1.804 173.684 175.900 -0.687 0.000 1.008 88 Y CA -0.475 57.462 58.100 -0.272 0.000 1.139 88 Y CB 0.322 38.754 38.460 -0.046 0.000 1.137 88 Y HN -0.707 7.335 8.280 -0.030 0.220 0.630 89 I N 0.751 121.114 120.570 -0.345 0.000 2.608 89 I HA 0.161 4.045 4.170 -0.476 0.000 0.295 89 I C -1.114 174.887 176.117 -0.194 0.000 1.049 89 I CA -1.707 59.410 61.300 -0.305 0.000 1.063 89 I CB 3.587 41.504 38.000 -0.138 0.000 1.248 89 I HN -0.693 7.358 8.210 -0.265 0.000 0.424 90 E N 7.741 127.856 120.200 -0.142 0.000 1.865 90 E HA 0.048 4.346 4.350 -0.086 0.000 0.269 90 E C -0.570 176.000 176.600 -0.051 0.000 1.177 90 E CA 0.351 56.703 56.400 -0.080 0.000 0.932 90 E CB -0.691 28.983 29.700 -0.044 0.000 1.066 90 E HN 0.519 8.795 8.360 -0.140 0.000 0.405 91 G N 3.251 112.018 108.800 -0.056 0.000 2.593 91 G HA2 -0.068 3.874 3.960 -0.030 0.000 0.103 91 G HA3 -0.068 3.871 3.960 -0.035 0.000 0.103 91 G C -1.612 173.260 174.900 -0.046 0.000 1.103 91 G CA -0.151 44.925 45.100 -0.040 0.000 1.109 91 G HN -0.429 7.819 8.290 -0.071 0.000 0.516 92 K N 2.035 122.411 120.400 -0.041 0.000 2.326 92 K HA 0.097 4.395 4.320 -0.038 0.000 0.275 92 K C 0.308 176.873 176.600 -0.057 0.000 1.018 92 K CA 0.063 56.325 56.287 -0.041 0.000 0.962 92 K CB 0.410 32.891 32.500 -0.031 0.000 0.953 92 K HN 0.021 8.251 8.250 -0.034 0.000 0.475 93 E N 2.584 122.749 120.200 -0.058 0.000 2.364 93 E HA -0.080 4.215 4.350 -0.093 0.000 0.196 93 E C 1.501 178.062 176.600 -0.064 0.000 0.990 93 E CA 1.579 57.935 56.400 -0.074 0.000 0.886 93 E CB 0.404 30.060 29.700 -0.074 0.000 0.866 93 E HN 0.454 8.785 8.360 -0.049 0.000 0.493 94 V N -1.175 118.710 119.914 -0.048 0.000 2.720 94 V HA -0.242 3.853 4.120 -0.041 0.000 0.256 94 V C 1.244 177.316 176.094 -0.038 0.000 1.082 94 V CA 2.403 64.680 62.300 -0.039 0.000 1.101 94 V CB -0.771 31.034 31.823 -0.029 0.000 0.693 94 V HN -0.268 7.896 8.190 -0.043 0.000 0.479 95 E N 0.620 120.796 120.200 -0.041 0.000 2.047 95 E HA -0.300 4.037 4.350 -0.022 0.000 0.191 95 E C 2.216 178.788 176.600 -0.045 0.000 0.987 95 E CA 3.399 59.778 56.400 -0.036 0.000 0.799 95 E CB -1.166 28.511 29.700 -0.039 0.000 0.752 95 E HN 0.454 8.745 8.360 -0.045 0.042 0.449 96 A N -0.424 122.355 122.820 -0.069 0.000 1.978 96 A HA -0.305 3.966 4.320 -0.081 0.000 0.220 96 A C 2.224 179.771 177.584 -0.061 0.000 1.170 96 A CA 3.210 55.199 52.037 -0.081 0.000 0.636 96 A CB -0.939 17.988 19.000 -0.121 0.000 0.810 96 A HN -0.326 7.778 8.150 -0.077 0.000 0.448 97 E N -1.190 118.978 120.200 -0.055 0.000 2.047 97 E HA -0.247 4.075 4.350 -0.045 0.000 0.191 97 E C 2.721 179.300 176.600 -0.034 0.000 0.987 97 E CA 2.600 58.973 56.400 -0.044 0.000 0.799 97 E CB -0.343 29.332 29.700 -0.041 0.000 0.752 97 E HN -0.774 7.447 8.360 -0.058 0.104 0.449 98 I N -0.186 120.367 120.570 -0.029 0.000 2.208 98 I HA -0.504 3.647 4.170 -0.033 0.000 0.245 98 I C 1.868 177.973 176.117 -0.019 0.000 1.097 98 I CA 3.804 65.089 61.300 -0.025 0.000 1.363 98 I CB -0.416 37.577 38.000 -0.012 0.000 1.051 98 I HN -0.379 7.813 8.210 -0.030 0.000 0.413 99 A N -0.585 122.236 122.820 0.002 0.000 1.858 99 A HA -0.384 3.995 4.320 0.098 0.000 0.216 99 A C 1.883 179.477 177.584 0.017 0.000 1.190 99 A CA 3.533 55.595 52.037 0.043 0.000 0.617 99 A CB -1.161 17.855 19.000 0.025 0.000 0.827 99 A HN -0.041 8.098 8.150 -0.009 0.006 0.443 100 E N -1.043 119.152 120.200 -0.008 0.000 2.085 100 E HA -0.453 3.898 4.350 0.002 0.000 0.194 100 E C 2.496 179.084 176.600 -0.020 0.000 0.994 100 E CA 3.066 59.459 56.400 -0.010 0.000 0.801 100 E CB -0.092 29.596 29.700 -0.020 0.000 0.743 100 E HN -0.291 8.058 8.360 -0.020 0.000 0.453 101 A N -1.036 121.765 122.820 -0.032 0.000 1.898 101 A HA -0.196 4.106 4.320 -0.030 0.000 0.216 101 A C 1.428 178.967 177.584 -0.074 0.000 1.181 101 A CA 2.732 54.743 52.037 -0.042 0.000 0.620 101 A CB -0.432 18.543 19.000 -0.042 0.000 0.819 101 A HN -0.037 8.094 8.150 -0.031 0.000 0.442 102 R N -1.920 118.515 120.500 -0.109 0.000 2.081 102 R HA -0.257 3.944 4.340 -0.231 0.000 0.235 102 R C 2.836 178.991 176.300 -0.242 0.000 1.131 102 R CA 2.115 58.079 56.100 -0.228 0.000 0.960 102 R CB -0.270 29.829 30.300 -0.335 0.000 0.856 102 R HN -0.008 8.033 8.270 -0.080 0.181 0.436 103 A N -1.007 121.748 122.820 -0.109 0.000 1.897 103 A HA -0.034 4.235 4.320 -0.085 0.000 0.215 103 A C 1.791 179.338 177.584 -0.062 0.000 1.181 103 A CA 2.758 54.767 52.037 -0.047 0.000 0.620 103 A CB -0.265 18.776 19.000 0.068 0.000 0.821 103 A HN 0.375 8.388 8.150 -0.053 0.105 0.443 104 K N -3.424 116.951 120.400 -0.042 0.000 2.504 104 K HA 0.041 4.350 4.320 -0.019 0.000 0.199 104 K C 0.995 177.578 176.600 -0.028 0.000 1.028 104 K CA -1.072 55.201 56.287 -0.023 0.000 1.164 104 K CB -1.163 31.339 32.500 0.003 0.000 0.877 104 K HN -0.119 8.005 8.250 -0.037 0.104 0.508 105 L N 1.178 122.359 121.223 -0.070 0.000 2.046 105 L HA -0.338 4.017 4.340 0.024 0.000 0.208 105 L C 0.799 177.629 176.870 -0.067 0.000 1.077 105 L CA 3.021 57.837 54.840 -0.039 0.000 0.747 105 L CB 0.116 42.111 42.059 -0.107 0.000 0.896 105 L HN -0.585 7.370 8.230 -0.108 0.210 0.432 106 E N -3.326 116.748 120.200 -0.211 0.000 2.171 106 E HA -0.437 3.630 4.350 -0.472 0.000 0.197 106 E C -0.108 175.965 176.600 -0.879 0.000 0.997 106 E CA 1.737 57.878 56.400 -0.433 0.000 0.810 106 E CB 0.228 29.783 29.700 -0.241 0.000 0.738 106 E HN 0.054 8.304 8.360 -0.170 0.007 0.467 107 H N -4.092 114.933 119.070 -0.074 0.000 1.453 107 H HA -0.328 4.153 4.556 -0.125 0.000 0.091 107 H C -1.383 173.833 175.328 -0.186 0.000 2.422 107 H CA 1.537 57.475 56.048 -0.183 0.000 1.900 107 H CB -1.474 28.112 29.762 -0.294 0.000 2.256 107 H HN -0.495 7.577 8.280 -0.111 0.141 0.961 108 H N -3.448 115.522 119.070 -0.166 0.000 3.042 108 H HA 0.210 4.691 4.556 -0.124 0.000 0.346 108 H C -1.911 173.034 175.328 -0.638 0.000 1.294 108 H CA -0.679 55.222 56.048 -0.245 0.000 1.141 108 H CB 2.388 32.076 29.762 -0.123 0.000 1.872 108 H HN 0.146 7.934 8.280 -0.820 0.000 0.541 109 H N -0.037 119.149 119.070 0.192 0.000 3.026 109 H HA 0.080 4.633 4.556 -0.005 0.000 0.352 109 H C -1.075 174.312 175.328 0.098 0.000 1.090 109 H CA -0.033 56.014 56.048 -0.002 0.000 1.268 109 H CB 1.395 31.028 29.762 -0.215 0.000 1.816 109 H HN 0.390 8.776 8.280 0.176 0.000 0.518 110 H N 0.313 119.557 119.070 0.291 0.000 2.727 110 H HA -0.267 4.427 4.556 0.229 0.000 0.312 110 H C -0.076 175.372 175.328 0.200 0.000 0.958 110 H CA -0.063 56.121 56.048 0.226 0.000 1.016 110 H CB -0.352 29.518 29.762 0.180 0.000 1.616 110 H HN 0.502 9.028 8.280 0.410 0.000 0.345 111 H N 3.683 122.846 119.070 0.155 0.000 2.353 111 H HA -0.217 4.353 4.556 0.024 0.000 0.300 111 H C 0.907 176.203 175.328 -0.053 0.000 1.090 111 H CA 1.428 57.463 56.048 -0.022 0.000 1.327 111 H CB 0.262 29.913 29.762 -0.185 0.000 1.383 111 H HN 0.175 8.666 8.280 0.352 0.000 0.508 112 H N 0.000 119.071 119.070 0.002 0.000 2.539 112 H HA 0.000 4.446 4.556 -0.183 0.000 0.296 112 H CA 0.000 55.997 56.048 -0.084 0.000 1.023 112 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 112 H HN 0.000 8.235 8.280 -0.076 0.000 0.496