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 1enw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMPRNSKN DGVDTAIYHH KLRDQVLKAL YDVLAKESEH PPQSILHTAK DATA SEQUENCE AIESEMNKVN NCDTNEAAYK ARYRIIYSNV ISKNNPDLKH KIANGDITPE DATA SEQUENCE FLATCDAKDL APAP 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 3.995 3.960 0.058 0.000 0.244 1 G C 0.000 174.961 174.900 0.101 0.000 0.946 1 G CA 0.000 45.152 45.100 0.086 0.000 0.502 2 S N -0.659 115.137 115.700 0.161 0.000 2.585 2 S HA -0.015 4.426 4.470 -0.049 0.000 0.201 2 S C -1.265 173.168 174.600 -0.279 0.000 0.826 2 S CA 0.674 58.858 58.200 -0.026 0.000 1.552 2 S CB 0.825 63.985 63.200 -0.067 0.000 1.270 2 S HN 0.199 8.654 8.310 0.243 0.000 0.586 3 H N 1.457 120.530 119.070 0.005 0.000 2.569 3 H HA 0.276 4.836 4.556 0.006 0.000 0.247 3 H C -0.748 174.583 175.328 0.006 0.000 1.346 3 H CA -0.353 55.699 56.048 0.006 0.000 1.502 3 H CB 0.421 30.187 29.762 0.006 0.000 1.512 3 H HN -0.126 8.318 8.280 0.274 0.000 0.502 4 M N 1.052 120.689 119.600 0.061 0.000 2.545 4 M HA 0.236 4.750 4.480 0.056 0.000 0.264 4 M C -0.877 175.445 176.300 0.036 0.000 1.155 4 M CA -1.000 54.327 55.300 0.045 0.000 1.162 4 M CB -1.788 30.826 32.600 0.023 0.000 1.330 4 M HN 0.187 8.485 8.290 0.013 0.000 0.479 5 P HA 0.074 4.505 4.420 0.018 0.000 0.288 5 P C -0.734 176.586 177.300 0.034 0.000 1.291 5 P CA -0.558 62.556 63.100 0.023 0.000 0.766 5 P CB 0.327 32.034 31.700 0.011 0.000 1.242 6 R N -1.480 119.037 120.500 0.029 0.000 2.502 6 R HA 0.079 4.440 4.340 0.035 0.000 0.188 6 R C -0.115 176.209 176.300 0.039 0.000 1.063 6 R CA 0.039 56.159 56.100 0.033 0.000 1.174 6 R CB 0.948 31.264 30.300 0.027 0.000 1.531 6 R HN -0.110 8.174 8.270 0.023 0.000 0.525 7 N N -2.574 116.148 118.700 0.037 0.000 2.028 7 N HA 0.074 4.839 4.740 0.043 0.000 0.230 7 N C 0.318 175.850 175.510 0.038 0.000 1.354 7 N CA 0.377 53.451 53.050 0.040 0.000 0.855 7 N CB 1.675 40.187 38.487 0.041 0.000 1.111 7 N HN 0.082 8.483 8.380 0.034 0.000 0.480 8 S N 0.329 116.051 115.700 0.036 0.000 2.942 8 S HA -0.056 4.442 4.470 0.046 0.000 0.244 8 S C 0.352 174.974 174.600 0.037 0.000 1.011 8 S CA -0.234 57.991 58.200 0.040 0.000 1.102 8 S CB -0.586 62.637 63.200 0.039 0.000 0.812 8 S HN 0.189 8.519 8.310 0.034 0.000 0.486 9 K N 0.595 121.015 120.400 0.034 0.000 2.356 9 K HA -0.058 4.278 4.320 0.026 0.000 0.195 9 K C 1.188 177.808 176.600 0.033 0.000 1.037 9 K CA 1.028 57.332 56.287 0.029 0.000 1.014 9 K CB -0.030 32.483 32.500 0.023 0.000 0.815 9 K HN -0.659 7.465 8.250 0.034 0.146 0.507 10 N N -0.845 117.879 118.700 0.039 0.000 2.135 10 N HA -0.214 4.548 4.740 0.036 0.000 0.186 10 N C 1.373 176.917 175.510 0.056 0.000 1.027 10 N CA 2.101 55.177 53.050 0.042 0.000 0.849 10 N CB -0.073 38.439 38.487 0.041 0.000 1.002 10 N HN -0.700 7.671 8.380 0.040 0.032 0.425 11 D N -1.076 119.366 120.400 0.070 0.000 2.084 11 D HA -0.127 4.583 4.640 0.117 0.000 0.194 11 D C 0.836 177.196 176.300 0.100 0.000 0.990 11 D CA 1.226 55.291 54.000 0.109 0.000 0.826 11 D CB 0.531 41.414 40.800 0.138 0.000 0.971 11 D HN -0.246 8.163 8.370 0.065 0.000 0.453 12 G N -0.059 108.779 108.800 0.064 0.000 2.370 12 G HA2 -0.425 3.546 3.960 0.018 0.000 0.293 12 G HA3 -0.425 3.554 3.960 0.031 0.000 0.293 12 G C -0.901 174.008 174.900 0.015 0.000 0.992 12 G CA 0.495 45.615 45.100 0.033 0.000 1.247 12 G HN -0.336 7.989 8.290 0.059 0.000 0.505 13 V N -1.256 118.650 119.914 -0.014 0.000 2.481 13 V HA 0.049 4.074 4.120 -0.159 0.000 0.286 13 V C -0.722 175.262 176.094 -0.184 0.000 1.042 13 V CA -0.515 61.687 62.300 -0.163 0.000 0.928 13 V CB 2.043 33.682 31.823 -0.307 0.000 0.986 13 V HN -0.409 7.786 8.190 0.009 0.000 0.462 14 D N 5.712 125.981 120.400 -0.218 0.000 2.256 14 D HA 0.133 4.701 4.640 -0.120 0.000 0.250 14 D C -0.733 175.452 176.300 -0.191 0.000 1.093 14 D CA -0.013 53.892 54.000 -0.160 0.000 0.882 14 D CB 0.960 41.687 40.800 -0.122 0.000 1.185 14 D HN 0.146 8.364 8.370 -0.255 0.000 0.437 15 T N 1.110 115.580 114.554 -0.140 0.000 3.135 15 T HA 0.071 4.347 4.350 -0.125 0.000 0.357 15 T C -1.421 173.205 174.700 -0.124 0.000 1.112 15 T CA -0.651 61.380 62.100 -0.116 0.000 1.290 15 T CB 0.655 69.481 68.868 -0.070 0.000 1.018 15 T HN -0.065 8.101 8.240 -0.124 0.000 0.527 16 A N 7.484 130.223 122.820 -0.136 0.000 2.815 16 A HA 0.454 4.634 4.320 -0.233 0.000 0.318 16 A C -1.885 175.585 177.584 -0.190 0.000 1.186 16 A CA 0.072 52.001 52.037 -0.180 0.000 0.754 16 A CB 0.477 19.378 19.000 -0.164 0.000 1.151 16 A HN 0.515 8.592 8.150 -0.122 0.000 0.452 17 I N -1.680 118.751 120.570 -0.232 0.000 2.027 17 I HA 0.072 3.986 4.170 -0.427 0.000 0.318 17 I C -0.087 175.615 176.117 -0.692 0.000 0.611 17 I CA -0.033 60.999 61.300 -0.447 0.000 2.989 17 I CB 0.700 38.459 38.000 -0.403 0.000 1.625 17 I HN -0.287 7.824 8.210 -0.166 0.000 0.516 18 Y N -2.441 117.699 120.300 -0.266 0.000 2.511 18 Y HA 0.068 4.235 4.550 -0.638 0.000 0.279 18 Y C 1.108 176.780 175.900 -0.379 0.000 1.157 18 Y CA -0.505 57.364 58.100 -0.384 0.000 1.300 18 Y CB -0.280 38.105 38.460 -0.125 0.000 1.052 18 Y HN -0.167 8.031 8.280 -0.135 0.000 0.529 19 H N -0.451 118.477 119.070 -0.237 0.000 2.539 19 H HA -0.377 4.267 4.556 -0.054 -0.120 0.295 19 H C 1.202 176.483 175.328 -0.077 0.000 1.092 19 H CA 2.577 58.549 56.048 -0.126 0.000 1.185 19 H CB -0.692 29.000 29.762 -0.117 0.000 1.343 19 H HN -0.009 8.169 8.280 -0.050 0.072 0.577 20 H N -1.069 118.069 119.070 0.113 0.000 2.314 20 H HA -0.320 4.314 4.556 0.130 0.000 0.288 20 H C 0.927 176.196 175.328 -0.099 0.000 1.091 20 H CA 2.811 58.886 56.048 0.046 0.000 1.155 20 H CB -0.467 29.317 29.762 0.037 0.000 1.362 20 H HN 0.313 8.091 8.280 -0.583 0.152 0.530 21 K N -2.511 117.907 120.400 0.030 0.000 2.167 21 K HA -0.016 4.269 4.320 -0.058 0.000 0.214 21 K C 0.851 177.366 176.600 -0.141 0.000 1.024 21 K CA 1.778 58.027 56.287 -0.062 0.000 0.951 21 K CB 0.877 33.354 32.500 -0.039 0.000 0.907 21 K HN 0.098 8.408 8.250 0.100 0.000 0.459 22 L N -7.084 114.072 121.223 -0.112 0.000 3.360 22 L HA 0.543 4.920 4.340 -0.137 -0.119 0.303 22 L C 0.611 177.429 176.870 -0.085 0.000 1.218 22 L CA -0.374 54.405 54.840 -0.102 0.000 1.059 22 L CB 0.485 42.520 42.059 -0.041 0.000 1.468 22 L HN -0.391 7.790 8.230 -0.082 0.000 0.614 23 R N 0.825 121.280 120.500 -0.075 0.000 2.249 23 R HA -0.342 3.963 4.340 -0.059 0.000 0.230 23 R C 0.557 176.835 176.300 -0.037 0.000 1.121 23 R CA 3.696 59.770 56.100 -0.044 0.000 0.997 23 R CB -0.565 29.747 30.300 0.020 0.000 0.867 23 R HN 0.355 8.582 8.270 -0.071 0.000 0.465 24 D N -1.451 118.907 120.400 -0.071 0.000 2.117 24 D HA -0.276 4.397 4.640 0.056 0.000 0.198 24 D C 1.850 178.141 176.300 -0.015 0.000 0.982 24 D CA 3.077 57.072 54.000 -0.008 0.000 0.828 24 D CB -0.927 39.853 40.800 -0.032 0.000 0.967 24 D HN 0.234 8.453 8.370 -0.147 0.063 0.464 25 Q N -0.788 118.980 119.800 -0.053 0.000 2.167 25 Q HA -0.207 4.125 4.340 -0.013 0.000 0.202 25 Q C 2.614 178.556 176.000 -0.097 0.000 0.970 25 Q CA 2.523 58.297 55.803 -0.048 0.000 0.855 25 Q CB -0.322 28.386 28.738 -0.050 0.000 0.911 25 Q HN -0.239 7.867 8.270 -0.080 0.116 0.438 26 V N 1.303 121.114 119.914 -0.172 0.000 2.255 26 V HA -0.389 3.393 4.120 -0.563 0.000 0.243 26 V C 1.879 177.922 176.094 -0.085 0.000 1.038 26 V CA 3.754 65.873 62.300 -0.303 0.000 1.008 26 V CB -0.528 31.108 31.823 -0.313 0.000 0.645 26 V HN -0.478 7.509 8.190 -0.132 0.124 0.449 27 L N -2.920 118.287 121.223 -0.027 0.000 2.450 27 L HA -0.392 3.986 4.340 0.064 0.000 0.224 27 L C 2.245 179.166 176.870 0.085 0.000 1.149 27 L CA 3.008 57.878 54.840 0.049 0.000 0.816 27 L CB -0.861 41.240 42.059 0.070 0.000 0.932 27 L HN 0.440 8.539 8.230 -0.038 0.108 0.449 28 K N -0.701 119.730 120.400 0.052 0.000 2.044 28 K HA -0.299 4.077 4.320 0.093 0.000 0.204 28 K C 1.845 178.503 176.600 0.098 0.000 1.045 28 K CA 3.415 59.748 56.287 0.077 0.000 0.951 28 K CB -0.109 32.418 32.500 0.045 0.000 0.738 28 K HN -0.079 8.074 8.250 0.014 0.106 0.443 29 A N -0.344 122.509 122.820 0.055 0.000 2.015 29 A HA -0.144 4.184 4.320 0.012 0.000 0.219 29 A C 2.632 180.160 177.584 -0.093 0.000 1.163 29 A CA 2.890 54.927 52.037 -0.001 0.000 0.646 29 A CB -0.691 18.330 19.000 0.036 0.000 0.806 29 A HN -0.077 7.993 8.150 0.043 0.106 0.448 30 L N -3.320 117.888 121.223 -0.025 0.000 2.131 30 L HA -0.255 3.998 4.340 -0.146 0.000 0.206 30 L C 1.993 178.935 176.870 0.120 0.000 1.087 30 L CA 2.600 57.442 54.840 0.003 0.000 0.767 30 L CB -0.123 41.990 42.059 0.090 0.000 0.917 30 L HN -0.022 8.210 8.230 0.043 0.023 0.441 31 Y N -0.166 120.156 120.300 0.036 0.000 2.176 31 Y HA -0.445 4.144 4.550 0.065 0.000 0.291 31 Y C 1.379 177.309 175.900 0.050 0.000 1.122 31 Y CA 3.742 61.873 58.100 0.051 0.000 1.128 31 Y CB 0.656 39.142 38.460 0.042 0.000 1.005 31 Y HN -0.704 7.644 8.280 0.246 0.079 0.509 32 D N -1.853 118.736 120.400 0.315 0.000 2.218 32 D HA -0.268 4.655 4.640 0.233 -0.144 0.204 32 D C 2.313 178.649 176.300 0.061 0.000 0.976 32 D CA 3.377 57.494 54.000 0.195 0.000 0.853 32 D CB 0.126 41.035 40.800 0.183 0.000 0.939 32 D HN 0.138 8.623 8.370 0.362 0.102 0.481 33 V N -1.217 118.733 119.914 0.061 0.000 2.446 33 V HA -0.261 3.901 4.120 0.069 0.000 0.244 33 V C 1.936 178.066 176.094 0.060 0.000 1.039 33 V CA 3.560 65.912 62.300 0.086 0.000 1.045 33 V CB 0.300 32.232 31.823 0.182 0.000 0.681 33 V HN -0.659 7.546 8.190 0.070 0.028 0.459 34 L N -3.176 118.072 121.223 0.041 0.000 2.418 34 L HA -0.033 4.314 4.340 0.013 0.000 0.218 34 L C 1.729 178.530 176.870 -0.114 0.000 1.125 34 L CA 1.599 56.432 54.840 -0.011 0.000 0.835 34 L CB -0.833 41.236 42.059 0.016 0.000 0.953 34 L HN -0.792 7.474 8.230 0.059 0.000 0.454 35 A N -0.048 122.634 122.820 -0.230 0.000 1.832 35 A HA -0.178 3.969 4.320 -0.289 0.000 0.214 35 A C 0.862 178.375 177.584 -0.120 0.000 1.242 35 A CA 2.168 54.021 52.037 -0.306 0.000 0.603 35 A CB -0.426 18.180 19.000 -0.657 0.000 0.902 35 A HN 0.347 8.234 8.150 -0.228 0.127 0.455 36 K N -1.639 118.723 120.400 -0.064 0.000 2.144 36 K HA -0.411 3.912 4.320 0.005 0.000 0.209 36 K C 2.108 178.703 176.600 -0.007 0.000 1.047 36 K CA 2.915 59.198 56.287 -0.007 0.000 0.927 36 K CB -0.337 32.174 32.500 0.019 0.000 0.716 36 K HN -0.376 7.833 8.250 -0.068 0.000 0.454 37 E N -1.816 118.376 120.200 -0.014 0.000 2.037 37 E HA -0.269 4.081 4.350 -0.000 0.000 0.214 37 E C 0.186 176.783 176.600 -0.005 0.000 1.041 37 E CA 2.202 58.597 56.400 -0.007 0.000 0.872 37 E CB 0.356 30.049 29.700 -0.011 0.000 0.785 37 E HN -0.380 7.949 8.360 -0.022 0.019 0.476 38 S N -3.203 112.492 115.700 -0.009 0.000 2.566 38 S HA 0.206 4.685 4.470 0.016 0.000 0.273 38 S C -1.435 173.172 174.600 0.012 0.000 1.157 38 S CA -0.154 58.052 58.200 0.010 0.000 0.938 38 S CB 2.583 65.793 63.200 0.017 0.000 1.087 38 S HN -0.697 7.599 8.310 -0.023 0.000 0.474 39 E N 1.033 121.257 120.200 0.040 0.000 2.472 39 E HA -0.029 4.325 4.350 0.007 0.000 0.196 39 E C 0.207 176.857 176.600 0.084 0.000 1.033 39 E CA 0.984 57.411 56.400 0.045 0.000 0.886 39 E CB 0.264 29.998 29.700 0.058 0.000 0.944 39 E HN 0.387 8.776 8.360 0.049 0.000 0.492 40 H N -0.215 118.849 119.070 -0.010 0.000 2.451 40 H HA 0.053 4.607 4.556 -0.004 0.000 0.294 40 H C -0.896 174.427 175.328 -0.008 0.000 1.028 40 H CA 1.723 57.767 56.048 -0.006 0.000 1.349 40 H CB 0.056 29.815 29.762 -0.005 0.000 1.444 40 H HN -0.001 8.335 8.280 0.163 0.043 0.538 41 P HA 0.372 4.793 4.420 0.001 0.000 0.262 41 P C -2.455 174.843 177.300 -0.004 0.000 1.651 41 P CA -1.554 61.558 63.100 0.021 0.000 1.119 41 P CB -1.305 30.418 31.700 0.037 0.000 1.552 42 P HA 0.035 4.443 4.420 -0.021 0.000 0.267 42 P C 0.596 177.888 177.300 -0.014 0.000 1.205 42 P CA -0.189 62.899 63.100 -0.020 0.000 0.765 42 P CB 0.428 32.109 31.700 -0.031 0.000 0.828 43 Q N 2.369 122.165 119.800 -0.006 0.000 2.488 43 Q HA -0.215 4.124 4.340 -0.001 0.000 0.211 43 Q C -0.204 175.811 176.000 0.024 0.000 0.967 43 Q CA 0.913 56.719 55.803 0.005 0.000 0.926 43 Q CB 0.108 28.850 28.738 0.006 0.000 0.992 43 Q HN 0.381 8.645 8.270 -0.009 0.000 0.506 44 S N -5.738 109.977 115.700 0.026 0.000 4.016 44 S HA -0.112 4.383 4.470 0.042 0.000 0.330 44 S C -0.259 174.391 174.600 0.082 0.000 0.956 44 S CA -0.233 58.003 58.200 0.060 0.000 0.885 44 S CB -0.419 62.839 63.200 0.097 0.000 0.707 44 S HN -0.346 7.888 8.310 0.009 0.081 0.643 45 I N 1.357 121.951 120.570 0.040 0.000 2.121 45 I HA -0.475 3.723 4.170 0.046 0.000 0.243 45 I C 1.772 177.957 176.117 0.113 0.000 1.047 45 I CA 2.347 63.671 61.300 0.040 0.000 1.308 45 I CB -1.264 36.687 38.000 -0.081 0.000 1.015 45 I HN 0.190 8.404 8.210 0.007 0.000 0.410 46 L N -1.668 119.641 121.223 0.142 0.000 1.990 46 L HA -0.282 4.181 4.340 0.205 0.000 0.213 46 L C 2.316 179.283 176.870 0.162 0.000 1.072 46 L CA 3.495 58.441 54.840 0.177 0.000 0.755 46 L CB -1.601 40.559 42.059 0.169 0.000 0.889 46 L HN -0.077 8.227 8.230 0.116 -0.004 0.432 47 H N -3.468 115.639 119.070 0.061 0.000 2.546 47 H HA -0.135 4.449 4.556 0.048 0.000 0.277 47 H C 2.309 177.662 175.328 0.042 0.000 1.004 47 H CA 2.883 58.958 56.048 0.046 0.000 1.231 47 H CB 0.223 30.005 29.762 0.032 0.000 1.382 47 H HN 0.192 8.614 8.280 0.235 0.000 0.580 48 T N 2.346 116.950 114.554 0.083 0.000 2.898 48 T HA -0.154 4.210 4.350 0.023 0.000 0.241 48 T C 0.475 175.197 174.700 0.036 0.000 1.024 48 T CA 4.082 66.212 62.100 0.049 0.000 1.174 48 T CB 0.338 69.254 68.868 0.079 0.000 0.873 48 T HN 0.135 8.172 8.240 0.121 0.276 0.422 49 A N 0.377 123.241 122.820 0.074 0.000 2.070 49 A HA -0.359 4.015 4.320 0.090 0.000 0.220 49 A C 1.702 179.288 177.584 0.003 0.000 1.159 49 A CA 2.845 54.925 52.037 0.072 0.000 0.656 49 A CB -0.899 18.171 19.000 0.117 0.000 0.800 49 A HN 0.346 8.553 8.150 0.096 0.000 0.453 50 K N -3.341 117.046 120.400 -0.022 0.000 2.228 50 K HA -0.160 4.087 4.320 -0.121 0.000 0.202 50 K C 0.442 176.950 176.600 -0.154 0.000 1.051 50 K CA 2.367 58.599 56.287 -0.091 0.000 0.960 50 K CB 0.088 32.559 32.500 -0.048 0.000 0.743 50 K HN -0.452 7.765 8.250 0.005 0.035 0.458 51 A N -3.423 119.305 122.820 -0.154 0.000 2.195 51 A HA 0.032 4.261 4.320 -0.152 0.000 0.210 51 A C 1.071 178.606 177.584 -0.081 0.000 1.165 51 A CA 1.514 53.462 52.037 -0.148 0.000 0.806 51 A CB 0.328 19.210 19.000 -0.197 0.000 0.847 51 A HN -0.606 7.359 8.150 -0.139 0.101 0.482 52 I N -0.923 119.619 120.570 -0.045 0.000 2.729 52 I HA -0.238 3.933 4.170 0.002 0.000 0.256 52 I C 0.980 177.095 176.117 -0.002 0.000 1.115 52 I CA 1.722 63.024 61.300 0.005 0.000 1.446 52 I CB 0.774 38.814 38.000 0.068 0.000 1.176 52 I HN -0.351 7.791 8.210 -0.045 0.041 0.446 53 E N 0.225 120.408 120.200 -0.029 0.000 2.444 53 E HA -0.348 3.989 4.350 -0.022 0.000 0.204 53 E C 0.718 177.265 176.600 -0.089 0.000 1.049 53 E CA 2.672 59.034 56.400 -0.063 0.000 0.872 53 E CB -1.038 28.587 29.700 -0.125 0.000 0.791 53 E HN -0.528 7.814 8.360 -0.029 0.000 0.548 54 S N -3.192 112.451 115.700 -0.095 0.000 2.524 54 S HA -0.171 4.329 4.470 -0.112 -0.096 0.216 54 S C 0.042 174.615 174.600 -0.045 0.000 0.987 54 S CA 0.925 59.070 58.200 -0.092 0.000 0.909 54 S CB 0.701 63.838 63.200 -0.106 0.000 0.781 54 S HN -0.285 7.866 8.310 -0.087 0.107 0.521 55 E N 2.172 122.361 120.200 -0.018 0.000 2.075 55 E HA -0.071 4.272 4.350 -0.012 0.000 0.193 55 E C 2.640 179.258 176.600 0.030 0.000 0.950 55 E CA 1.832 58.232 56.400 0.000 0.000 0.859 55 E CB 0.645 30.348 29.700 0.005 0.000 0.846 55 E HN -0.116 8.084 8.360 -0.013 0.153 0.467 56 M N -2.967 116.676 119.600 0.072 0.000 2.426 56 M HA -0.304 4.248 4.480 0.120 0.000 0.261 56 M C 0.916 177.326 176.300 0.184 0.000 1.068 56 M CA 3.379 58.767 55.300 0.146 0.000 1.066 56 M CB -0.507 32.215 32.600 0.202 0.000 1.399 56 M HN -0.468 7.863 8.290 0.069 0.000 0.449 57 N N -3.687 115.061 118.700 0.080 0.000 2.299 57 N HA -0.080 4.595 4.740 -0.108 0.000 0.187 57 N C 0.487 175.954 175.510 -0.072 0.000 1.099 57 N CA -0.159 52.870 53.050 -0.034 0.000 0.867 57 N CB 0.204 38.657 38.487 -0.056 0.000 0.974 57 N HN -0.275 8.056 8.380 0.047 0.078 0.477 58 K N 1.300 121.679 120.400 -0.035 0.000 2.005 58 K HA -0.341 3.955 4.320 -0.039 0.000 0.229 58 K C 0.214 176.780 176.600 -0.056 0.000 1.050 58 K CA 3.347 59.611 56.287 -0.039 0.000 0.994 58 K CB 0.198 32.683 32.500 -0.024 0.000 0.736 58 K HN -0.012 8.050 8.250 -0.011 0.181 0.448 59 V N -3.867 116.014 119.914 -0.056 0.000 3.161 59 V HA 0.144 4.207 4.120 -0.096 0.000 0.263 59 V C -2.077 173.980 176.094 -0.063 0.000 0.838 59 V CA 0.491 62.750 62.300 -0.068 0.000 1.057 59 V CB 0.520 32.316 31.823 -0.044 0.000 0.943 59 V HN -0.137 8.030 8.190 -0.038 0.000 0.500 60 N N 3.742 122.379 118.700 -0.105 0.000 1.839 60 N HA 0.077 4.793 4.740 -0.040 0.000 0.232 60 N C 0.185 175.588 175.510 -0.178 0.000 1.425 60 N CA 0.360 53.372 53.050 -0.063 0.000 0.743 60 N CB 1.978 40.487 38.487 0.036 0.000 1.044 60 N HN 0.323 8.600 8.380 -0.173 0.000 0.519 61 N N 1.500 119.912 118.700 -0.480 0.000 2.000 61 N HA -0.358 2.881 4.740 -2.502 0.000 0.197 61 N C 0.344 175.535 175.510 -0.532 0.000 1.076 61 N CA 3.912 56.284 53.050 -1.129 0.000 0.869 61 N CB -0.951 36.958 38.487 -0.964 0.000 1.068 61 N HN 0.226 8.379 8.380 -0.377 0.000 0.426 62 C N -1.671 117.439 119.300 -0.317 0.000 2.480 62 C HA -0.002 4.399 4.460 -0.098 0.000 0.304 62 C C 0.709 175.650 174.990 -0.082 0.000 1.399 62 C CA 0.725 59.657 59.018 -0.143 0.000 1.900 62 C CB -0.092 27.576 27.740 -0.120 0.000 2.194 62 C HN -0.040 7.999 8.230 -0.318 0.000 0.550 63 D N 2.000 122.348 120.400 -0.086 0.000 3.085 63 D HA 0.059 4.677 4.640 -0.038 0.000 0.243 63 D C -0.820 175.456 176.300 -0.042 0.000 1.232 63 D CA 0.524 54.493 54.000 -0.052 0.000 0.913 63 D CB -1.725 39.045 40.800 -0.049 0.000 1.108 63 D HN 0.188 8.491 8.370 -0.111 0.000 0.468 64 T N -2.607 111.927 114.554 -0.033 0.000 3.550 64 T HA 0.100 4.443 4.350 -0.011 0.000 0.186 64 T C 0.134 174.839 174.700 0.009 0.000 0.864 64 T CA 0.222 62.313 62.100 -0.014 0.000 0.981 64 T CB 1.589 70.444 68.868 -0.021 0.000 1.099 64 T HN -0.222 7.900 8.240 -0.035 0.097 0.308 65 N N 3.262 121.977 118.700 0.026 0.000 2.673 65 N HA 0.333 5.095 4.740 0.037 0.000 0.265 65 N C -0.623 174.938 175.510 0.085 0.000 1.709 65 N CA 0.051 53.131 53.050 0.051 0.000 0.792 65 N CB 1.409 39.932 38.487 0.060 0.000 1.286 65 N HN -0.570 7.822 8.380 0.019 0.000 0.506 66 E N 2.327 122.568 120.200 0.068 0.000 2.301 66 E HA -0.455 4.161 4.350 0.158 -0.171 0.202 66 E C 0.527 177.197 176.600 0.118 0.000 1.017 66 E CA 3.402 59.866 56.400 0.106 0.000 0.831 66 E CB -0.268 29.468 29.700 0.060 0.000 0.742 66 E HN 0.098 8.481 8.360 0.037 0.000 0.491 67 A N 0.020 122.889 122.820 0.082 0.000 1.872 67 A HA -0.096 4.259 4.320 0.059 0.000 0.214 67 A C 1.632 179.260 177.584 0.073 0.000 1.187 67 A CA 2.119 54.195 52.037 0.065 0.000 0.614 67 A CB -0.911 18.116 19.000 0.046 0.000 0.826 67 A HN -0.031 8.095 8.150 0.067 0.065 0.442 68 A N -0.773 122.098 122.820 0.086 0.000 1.874 68 A HA -0.129 4.226 4.320 0.059 0.000 0.214 68 A C 1.450 179.105 177.584 0.118 0.000 1.189 68 A CA 2.399 54.488 52.037 0.086 0.000 0.615 68 A CB -0.768 18.283 19.000 0.084 0.000 0.830 68 A HN 0.034 8.136 8.150 0.085 0.100 0.443 69 Y N 0.403 120.723 120.300 0.034 0.000 2.069 69 Y HA -0.540 4.039 4.550 0.048 0.000 0.278 69 Y C 1.613 177.563 175.900 0.084 0.000 1.175 69 Y CA 3.548 61.673 58.100 0.042 0.000 1.134 69 Y CB -0.280 38.185 38.460 0.008 0.000 0.965 69 Y HN 0.438 8.751 8.280 0.242 0.113 0.498 70 K N -1.533 118.865 120.400 -0.004 0.000 1.978 70 K HA -0.529 3.702 4.320 -0.148 0.000 0.214 70 K C 1.929 178.509 176.600 -0.034 0.000 1.049 70 K CA 3.244 59.498 56.287 -0.056 0.000 0.939 70 K CB -0.128 32.393 32.500 0.034 0.000 0.721 70 K HN -0.692 7.656 8.250 0.152 -0.006 0.441 71 A N -1.558 121.261 122.820 -0.002 0.000 1.859 71 A HA -0.377 3.936 4.320 -0.012 0.000 0.218 71 A C 2.051 179.622 177.584 -0.022 0.000 1.209 71 A CA 3.109 55.142 52.037 -0.007 0.000 0.639 71 A CB -1.098 17.908 19.000 0.010 0.000 0.835 71 A HN -0.545 7.617 8.150 0.020 0.000 0.450 72 R N -0.972 119.524 120.500 -0.006 0.000 2.171 72 R HA -0.441 3.900 4.340 0.002 0.000 0.232 72 R C 1.863 178.150 176.300 -0.022 0.000 1.116 72 R CA 3.255 59.355 56.100 0.000 0.000 0.901 72 R CB -0.255 30.066 30.300 0.036 0.000 0.850 72 R HN -0.050 8.129 8.270 0.012 0.098 0.431 73 Y N -0.573 119.612 120.300 -0.191 0.000 2.006 73 Y HA -0.434 4.051 4.550 -0.108 0.000 0.266 73 Y C 1.931 177.770 175.900 -0.101 0.000 1.133 73 Y CA 3.198 61.175 58.100 -0.204 0.000 1.098 73 Y CB -0.359 37.802 38.460 -0.498 0.000 0.969 73 Y HN -0.402 7.846 8.280 -0.054 0.000 0.482 74 R N -2.041 118.227 120.500 -0.387 0.000 2.143 74 R HA -0.457 3.464 4.340 -0.699 0.000 0.239 74 R C 2.271 178.441 176.300 -0.216 0.000 1.126 74 R CA 3.499 59.368 56.100 -0.385 0.000 0.927 74 R CB -0.314 29.932 30.300 -0.090 0.000 0.860 74 R HN -0.349 7.941 8.270 0.033 0.000 0.433 75 I N -2.426 118.075 120.570 -0.115 0.000 2.060 75 I HA -0.369 3.770 4.170 -0.052 0.000 0.233 75 I C 2.120 178.198 176.117 -0.066 0.000 1.054 75 I CA 3.350 64.611 61.300 -0.065 0.000 1.318 75 I CB 0.112 38.088 38.000 -0.041 0.000 1.054 75 I HN -0.041 8.011 8.210 -0.093 0.102 0.395 76 I N 0.041 120.574 120.570 -0.062 0.000 2.953 76 I HA -0.453 3.683 4.170 -0.056 0.000 0.271 76 I C 1.485 177.562 176.117 -0.067 0.000 1.286 76 I CA 2.248 63.515 61.300 -0.055 0.000 1.449 76 I CB -0.410 37.572 38.000 -0.030 0.000 1.086 76 I HN -0.398 7.779 8.210 -0.055 0.000 0.483 77 Y N 1.217 121.358 120.300 -0.266 0.000 2.264 77 Y HA -0.577 3.750 4.550 -0.330 0.025 0.282 77 Y C 1.002 176.795 175.900 -0.178 0.000 1.204 77 Y CA 1.426 59.329 58.100 -0.328 0.000 1.228 77 Y CB -1.167 36.990 38.460 -0.505 0.000 0.971 77 Y HN 0.239 8.262 8.280 -0.101 0.196 0.538 78 S N -1.396 114.109 115.700 -0.324 0.000 2.355 78 S HA -0.391 3.730 4.470 -0.582 0.000 0.222 78 S C 2.330 176.771 174.600 -0.264 0.000 1.031 78 S CA 3.505 61.480 58.200 -0.374 0.000 0.993 78 S CB -0.405 62.672 63.200 -0.206 0.000 0.859 78 S HN -0.544 7.618 8.310 -0.168 0.047 0.453 79 N N 1.145 119.750 118.700 -0.158 0.000 2.459 79 N HA -0.171 4.508 4.740 -0.102 0.000 0.181 79 N C 2.025 177.484 175.510 -0.084 0.000 1.046 79 N CA 3.024 56.013 53.050 -0.102 0.000 0.904 79 N CB 0.113 38.562 38.487 -0.063 0.000 0.964 79 N HN -0.000 8.212 8.380 -0.133 0.087 0.444 80 V N 0.896 120.759 119.914 -0.084 0.000 2.379 80 V HA -0.413 3.714 4.120 0.011 0.000 0.245 80 V C 1.116 177.193 176.094 -0.027 0.000 1.044 80 V CA 3.998 66.296 62.300 -0.003 0.000 1.036 80 V CB 0.064 31.961 31.823 0.124 0.000 0.664 80 V HN -0.436 7.518 8.190 -0.119 0.165 0.453 81 I N -3.667 116.817 120.570 -0.143 0.000 2.916 81 I HA -0.318 3.837 4.170 -0.025 0.000 0.267 81 I C 0.676 176.741 176.117 -0.087 0.000 1.263 81 I CA 1.805 63.031 61.300 -0.123 0.000 1.471 81 I CB -0.226 37.605 38.000 -0.282 0.000 1.089 81 I HN -0.548 7.487 8.210 -0.292 0.000 0.468 82 S N -1.644 114.002 115.700 -0.090 0.000 2.433 82 S HA 0.020 4.455 4.470 -0.057 0.000 0.216 82 S C 0.164 174.742 174.600 -0.036 0.000 1.031 82 S CA 2.214 60.377 58.200 -0.062 0.000 0.931 82 S CB 0.685 63.843 63.200 -0.071 0.000 0.875 82 S HN -0.432 7.687 8.310 -0.108 0.126 0.553 83 K N -0.569 119.811 120.400 -0.034 0.000 2.830 83 K HA 0.118 4.428 4.320 -0.017 0.000 0.250 83 K C -1.359 175.232 176.600 -0.015 0.000 1.395 83 K CA -0.274 56.000 56.287 -0.022 0.000 0.886 83 K CB 2.005 34.489 32.500 -0.026 0.000 1.889 83 K HN 0.456 8.681 8.250 -0.042 0.000 0.368 84 N N -2.758 115.932 118.700 -0.017 0.000 3.588 84 N HA 0.026 4.771 4.740 0.007 0.000 0.340 84 N C -1.580 173.925 175.510 -0.008 0.000 1.609 84 N CA -0.525 52.521 53.050 -0.008 0.000 0.811 84 N CB 1.236 39.713 38.487 -0.017 0.000 2.184 84 N HN -0.336 8.029 8.380 -0.023 0.000 0.577 85 N N 0.098 118.794 118.700 -0.007 0.000 2.426 85 N HA 0.383 5.123 4.740 0.001 0.000 0.257 85 N C -0.559 174.930 175.510 -0.035 0.000 1.002 85 N CA -1.307 51.738 53.050 -0.007 0.000 0.942 85 N CB 0.803 39.296 38.487 0.011 0.000 1.112 85 N HN -0.237 8.335 8.380 -0.009 -0.197 0.499 86 P HA 0.006 4.406 4.420 -0.033 0.000 0.279 86 P C -1.504 175.788 177.300 -0.013 0.000 1.451 86 P CA -0.447 62.647 63.100 -0.012 0.000 0.783 86 P CB -0.584 31.129 31.700 0.022 0.000 1.490 87 D N -4.033 116.320 120.400 -0.078 0.000 2.990 87 D HA -0.394 4.196 4.640 -0.082 0.000 0.245 87 D C 0.793 177.132 176.300 0.064 0.000 1.120 87 D CA 0.596 54.541 54.000 -0.092 0.000 0.838 87 D CB -0.732 39.760 40.800 -0.514 0.000 1.000 87 D HN -0.742 7.403 8.370 -0.069 0.183 0.420 88 L N -0.707 120.544 121.223 0.047 0.000 2.198 88 L HA -0.338 4.034 4.340 0.053 0.000 0.218 88 L C -0.146 176.769 176.870 0.074 0.000 1.084 88 L CA 2.996 57.871 54.840 0.058 0.000 0.779 88 L CB 0.130 42.218 42.059 0.049 0.000 0.890 88 L HN -0.051 8.195 8.230 0.027 0.000 0.439 89 K N -4.670 115.782 120.400 0.085 0.000 2.244 89 K HA 0.009 4.369 4.320 0.066 0.000 0.200 89 K C 1.494 178.171 176.600 0.127 0.000 1.052 89 K CA 1.647 57.985 56.287 0.086 0.000 0.980 89 K CB -0.438 32.104 32.500 0.071 0.000 0.838 89 K HN -0.024 8.233 8.250 0.076 0.039 0.481 90 H N 0.426 119.501 119.070 0.009 0.000 2.551 90 H HA 0.110 4.669 4.556 0.005 0.000 0.266 90 H C 0.908 176.236 175.328 0.000 0.000 0.977 90 H CA 0.582 56.632 56.048 0.004 0.000 1.163 90 H CB -0.091 29.672 29.762 0.002 0.000 1.381 90 H HN -0.704 7.633 8.280 0.227 0.080 0.581 91 K N 0.930 121.490 120.400 0.267 0.000 2.032 91 K HA -0.411 3.995 4.320 0.143 0.000 0.218 91 K C 1.333 177.876 176.600 -0.095 0.000 1.054 91 K CA 4.034 60.370 56.287 0.082 0.000 0.941 91 K CB -0.643 31.909 32.500 0.087 0.000 0.720 91 K HN 0.109 8.486 8.250 0.299 0.052 0.449 92 I N -3.675 116.863 120.570 -0.054 0.000 2.423 92 I HA -0.316 3.824 4.170 -0.051 0.000 0.254 92 I C 1.599 177.647 176.117 -0.115 0.000 1.151 92 I CA 2.384 63.647 61.300 -0.063 0.000 1.421 92 I CB -0.435 37.548 38.000 -0.029 0.000 1.079 92 I HN -0.078 8.128 8.210 -0.007 0.000 0.431 93 A N -0.325 122.384 122.820 -0.186 0.000 1.877 93 A HA -0.160 4.089 4.320 -0.119 0.000 0.216 93 A C 0.450 177.885 177.584 -0.248 0.000 1.186 93 A CA 2.275 54.186 52.037 -0.210 0.000 0.620 93 A CB 0.521 19.372 19.000 -0.249 0.000 0.822 93 A HN 0.054 7.932 8.150 -0.185 0.161 0.443 94 N N -5.006 113.453 118.700 -0.402 0.000 2.635 94 N HA 0.075 4.730 4.740 -0.142 0.000 0.252 94 N C -0.417 174.986 175.510 -0.179 0.000 1.589 94 N CA 0.423 53.327 53.050 -0.244 0.000 0.828 94 N CB 1.938 40.303 38.487 -0.202 0.000 1.403 94 N HN -0.507 7.496 8.380 -0.629 0.000 0.518 95 G N -0.094 108.631 108.800 -0.125 0.000 2.887 95 G HA2 0.103 4.058 3.960 -0.009 0.000 0.211 95 G HA3 0.103 4.086 3.960 -0.028 -0.039 0.211 95 G C -0.254 174.632 174.900 -0.022 0.000 1.152 95 G CA 0.193 45.268 45.100 -0.042 0.000 0.769 95 G HN 0.092 8.305 8.290 -0.129 0.000 0.541 96 D N -1.169 119.215 120.400 -0.027 0.000 2.218 96 D HA -0.194 4.444 4.640 -0.003 0.000 0.204 96 D C 0.031 176.337 176.300 0.010 0.000 0.976 96 D CA 1.542 55.538 54.000 -0.006 0.000 0.853 96 D CB -0.475 40.322 40.800 -0.006 0.000 0.939 96 D HN 0.065 8.360 8.370 -0.045 0.047 0.481 97 I N -1.193 119.381 120.570 0.006 0.000 3.619 97 I HA 0.249 4.454 4.170 0.059 0.000 0.284 97 I C 0.495 176.590 176.117 -0.036 0.000 1.240 97 I CA -1.536 59.779 61.300 0.025 0.000 1.016 97 I CB 1.921 39.953 38.000 0.054 0.000 1.374 97 I HN -0.841 7.338 8.210 -0.010 0.025 0.553 98 T N -3.342 111.140 114.554 -0.121 0.000 3.105 98 T HA 0.338 4.586 4.350 -0.170 0.000 0.253 98 T C -1.079 173.347 174.700 -0.457 0.000 1.047 98 T CA -1.377 60.539 62.100 -0.308 0.000 0.944 98 T CB -0.211 68.396 68.868 -0.435 0.000 1.016 98 T HN -0.027 8.183 8.240 -0.051 0.000 0.544 99 P HA -0.263 4.050 4.420 -0.179 0.000 0.017 99 P C -1.384 175.732 177.300 -0.307 0.000 0.739 99 P CA 1.001 63.961 63.100 -0.234 0.000 1.033 99 P CB -1.056 30.610 31.700 -0.057 0.000 1.904 100 E N -4.292 115.525 120.200 -0.637 0.000 2.307 100 E HA -0.047 4.168 4.350 -0.226 0.000 0.195 100 E C 0.369 176.834 176.600 -0.225 0.000 0.975 100 E CA 1.039 57.179 56.400 -0.433 0.000 0.878 100 E CB 0.491 29.896 29.700 -0.491 0.000 0.845 100 E HN -0.352 7.258 8.360 -1.144 0.063 0.488 101 F N -1.863 118.096 119.950 0.014 0.000 2.138 101 F HA -0.020 4.513 4.527 0.010 0.000 0.283 101 F C 1.771 177.579 175.800 0.013 0.000 1.100 101 F CA 1.265 59.272 58.000 0.012 0.000 1.189 101 F CB -0.769 38.237 39.000 0.011 0.000 1.060 101 F HN -0.470 7.092 8.300 -1.181 0.030 0.492 102 L N -2.735 118.613 121.223 0.209 0.000 2.556 102 L HA -0.339 4.072 4.340 0.118 0.000 0.230 102 L C 1.509 178.413 176.870 0.056 0.000 1.163 102 L CA 1.313 56.221 54.840 0.112 0.000 0.819 102 L CB -1.005 41.109 42.059 0.091 0.000 0.939 102 L HN -0.157 8.230 8.230 0.261 0.000 0.452 103 A N -1.735 121.102 122.820 0.028 0.000 1.954 103 A HA -0.289 4.028 4.320 -0.005 0.000 0.222 103 A C 0.911 178.508 177.584 0.022 0.000 1.199 103 A CA 2.512 54.553 52.037 0.007 0.000 0.657 103 A CB -0.211 18.786 19.000 -0.006 0.000 0.823 103 A HN 0.122 8.256 8.150 0.019 0.027 0.463 104 T N -6.035 108.541 114.554 0.037 0.000 3.177 104 T HA 0.155 4.521 4.350 0.026 0.000 0.267 104 T C 0.425 175.149 174.700 0.040 0.000 0.858 104 T CA 0.877 62.996 62.100 0.032 0.000 0.846 104 T CB 1.639 70.523 68.868 0.027 0.000 1.256 104 T HN -0.639 7.619 8.240 0.053 0.014 0.601 105 C N 2.309 121.642 119.300 0.056 0.000 2.403 105 C HA -0.401 4.086 4.460 0.045 0.000 0.277 105 C C 0.337 175.353 174.990 0.044 0.000 1.248 105 C CA 3.932 62.983 59.018 0.055 0.000 1.762 105 C CB -0.086 27.702 27.740 0.080 0.000 2.014 105 C HN -0.480 7.791 8.230 0.069 0.000 0.486 106 D N 0.129 120.556 120.400 0.046 0.000 2.290 106 D HA 0.044 4.703 4.640 0.032 0.000 0.224 106 D C 1.526 177.842 176.300 0.028 0.000 0.967 106 D CA 2.383 56.405 54.000 0.036 0.000 0.893 106 D CB 0.944 41.769 40.800 0.040 0.000 1.037 106 D HN -0.692 7.693 8.370 0.053 0.016 0.477 107 A N -1.300 121.536 122.820 0.028 0.000 2.186 107 A HA -0.321 4.011 4.320 0.020 0.000 0.219 107 A C 0.752 178.347 177.584 0.019 0.000 1.159 107 A CA 2.044 54.094 52.037 0.021 0.000 0.680 107 A CB -0.644 18.368 19.000 0.020 0.000 0.787 107 A HN 0.186 8.355 8.150 0.032 0.000 0.467 108 K N -2.121 118.292 120.400 0.021 0.000 2.288 108 K HA -0.231 4.098 4.320 0.016 0.000 0.201 108 K C 2.249 178.859 176.600 0.016 0.000 1.048 108 K CA 1.876 58.174 56.287 0.018 0.000 0.956 108 K CB -0.341 32.172 32.500 0.021 0.000 0.746 108 K HN -0.294 7.886 8.250 0.025 0.085 0.461 109 D N -0.124 120.285 120.400 0.016 0.000 2.149 109 D HA -0.243 4.405 4.640 0.012 0.000 0.198 109 D C 0.215 176.522 176.300 0.012 0.000 0.990 109 D CA 2.340 56.348 54.000 0.013 0.000 0.839 109 D CB 0.627 41.435 40.800 0.014 0.000 0.948 109 D HN 0.032 8.259 8.370 0.019 0.155 0.460 110 L N -7.773 113.457 121.223 0.012 0.000 2.492 110 L HA 0.364 4.710 4.340 0.009 0.000 0.259 110 L C -1.198 175.678 176.870 0.011 0.000 1.229 110 L CA -1.139 53.707 54.840 0.010 0.000 0.903 110 L CB -0.301 41.764 42.059 0.010 0.000 1.114 110 L HN -1.074 7.065 8.230 0.014 0.099 0.494 111 A N 2.307 125.133 122.820 0.010 0.000 1.878 111 A HA 0.309 4.689 4.320 0.011 -0.054 0.213 111 A C -0.418 177.171 177.584 0.008 0.000 1.192 111 A CA 1.366 53.409 52.037 0.010 0.000 0.619 111 A CB -1.538 17.468 19.000 0.010 0.000 0.837 111 A HN 0.544 8.700 8.150 0.010 0.000 0.446 112 P HA 0.285 4.708 4.420 0.006 0.000 0.321 112 P C -1.540 175.763 177.300 0.006 0.000 1.338 112 P CA -0.098 63.006 63.100 0.006 0.000 0.764 112 P CB 0.442 32.145 31.700 0.006 0.000 1.641 113 A N -2.306 120.517 122.820 0.005 0.000 2.664 113 A HA 0.340 4.663 4.320 0.005 0.000 0.300 113 A C -2.499 175.088 177.584 0.004 0.000 1.210 113 A CA -0.677 51.362 52.037 0.005 0.000 0.863 113 A CB -0.667 18.336 19.000 0.005 0.000 1.464 113 A HN 0.205 8.358 8.150 0.005 0.000 0.438 114 P HA 0.000 4.422 4.420 0.004 0.000 0.216 114 P CA 0.000 63.102 63.100 0.004 0.000 0.800 114 P CB 0.000 31.702 31.700 0.004 0.000 0.726