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 1ll8_16_A DATA FIRST_RESID 1 DATA SEQUENCE GAMDPEFNKA IFTVDAKTTE ILVANDKACG LLGYSSQDLI GQKLTQFFLR DATA SEQUENCE SDSDVVEALS EEHMEADGHA AVVFGTVVDI ISRSGEKIPV SVWMKRMRQE DATA SEQUENCE RRLCCVVVLE PVER 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 3.716 3.960 -0.407 0.000 0.244 1 G C 0.000 174.635 174.900 -0.442 0.000 0.946 1 G CA 0.000 44.876 45.100 -0.374 0.000 0.502 2 A N -1.276 121.536 122.820 -0.012 0.000 2.543 2 A HA 0.255 4.881 4.320 0.511 0.000 0.279 2 A C -1.410 176.403 177.584 0.382 0.000 0.917 2 A CA 0.224 52.425 52.037 0.274 0.000 1.036 2 A CB 0.751 19.829 19.000 0.130 0.000 1.227 2 A HN -0.098 8.073 8.150 0.035 0.000 0.503 3 M N -2.276 117.611 119.600 0.478 0.000 2.374 3 M HA 0.088 4.682 4.480 0.190 0.000 0.293 3 M C -1.265 175.196 176.300 0.269 0.000 2.198 3 M CA 1.100 56.564 55.300 0.273 0.000 1.450 3 M CB 1.911 34.606 32.600 0.159 0.000 2.133 3 M HN -0.305 8.317 8.290 0.555 0.000 0.770 4 D N -4.775 115.759 120.400 0.223 0.000 2.181 4 D HA 0.487 5.266 4.640 0.232 0.000 0.282 4 D C -1.309 175.094 176.300 0.172 0.000 1.244 4 D CA 0.688 54.802 54.000 0.191 0.000 1.190 4 D CB -1.275 39.597 40.800 0.121 0.000 1.845 4 D HN -0.051 8.431 8.370 0.187 0.000 0.485 5 P HA -0.167 4.309 4.420 0.093 0.000 0.219 5 P C -0.410 176.940 177.300 0.082 0.000 1.144 5 P CA 2.266 65.425 63.100 0.098 0.000 0.806 5 P CB -0.062 31.686 31.700 0.081 0.000 0.771 6 E N -7.956 112.302 120.200 0.096 0.000 2.541 6 E HA -0.065 4.308 4.350 0.037 0.000 0.219 6 E C 0.426 177.063 176.600 0.062 0.000 0.922 6 E CA 0.544 56.974 56.400 0.050 0.000 1.095 6 E CB 0.225 29.928 29.700 0.005 0.000 1.112 6 E HN -0.018 8.369 8.360 0.131 0.051 0.516 7 F N 1.849 121.813 119.950 0.024 0.000 2.118 7 F HA -0.236 4.304 4.527 0.021 0.000 0.293 7 F C -0.682 175.134 175.800 0.027 0.000 1.102 7 F CA 2.310 60.325 58.000 0.025 0.000 1.247 7 F CB 0.807 39.825 39.000 0.029 0.000 1.017 7 F HN -0.440 7.894 8.300 0.276 0.131 0.475 8 N N -6.690 112.185 118.700 0.291 0.000 2.704 8 N HA -0.060 4.768 4.740 0.147 0.000 0.226 8 N C -1.423 174.159 175.510 0.120 0.000 1.368 8 N CA -0.362 52.795 53.050 0.178 0.000 1.385 8 N CB -0.352 38.239 38.487 0.173 0.000 1.500 8 N HN -0.315 8.228 8.380 0.273 0.000 0.580 9 K N 1.214 121.677 120.400 0.104 0.000 2.351 9 K HA -0.086 4.282 4.320 0.080 0.000 0.287 9 K C -0.869 175.756 176.600 0.042 0.000 1.068 9 K CA 0.183 56.514 56.287 0.073 0.000 0.998 9 K CB 0.356 32.897 32.500 0.069 0.000 0.968 9 K HN -0.420 7.898 8.250 0.113 0.000 0.464 10 A N 7.590 130.437 122.820 0.046 0.000 2.797 10 A HA 0.045 4.513 4.320 0.091 -0.094 0.296 10 A C -1.907 175.708 177.584 0.051 0.000 1.580 10 A CA -0.424 51.666 52.037 0.088 0.000 1.277 10 A CB -0.336 18.758 19.000 0.157 0.000 1.101 10 A HN 0.450 8.626 8.150 0.043 0.000 0.562 11 I N 3.412 123.969 120.570 -0.022 0.000 2.307 11 I HA 0.113 4.270 4.170 -0.021 0.000 0.289 11 I C -1.675 174.381 176.117 -0.102 0.000 1.021 11 I CA -0.476 60.801 61.300 -0.039 0.000 1.224 11 I CB 1.072 39.041 38.000 -0.053 0.000 1.376 11 I HN -0.383 7.948 8.210 -0.065 -0.159 0.470 12 F N 8.582 128.529 119.950 -0.006 0.000 2.382 12 F HA 0.413 4.973 4.527 0.056 0.000 0.361 12 F C -0.665 175.155 175.800 0.033 0.000 1.109 12 F CA -1.324 56.705 58.000 0.047 0.000 1.031 12 F CB 2.619 41.689 39.000 0.117 0.000 1.234 12 F HN 0.147 8.579 8.300 0.220 0.000 0.445 13 T N 8.026 122.663 114.554 0.138 0.000 2.743 13 T HA 0.273 4.683 4.350 0.100 0.000 0.293 13 T C -1.297 173.476 174.700 0.122 0.000 0.945 13 T CA 0.343 62.504 62.100 0.103 0.000 1.030 13 T CB 0.442 69.340 68.868 0.050 0.000 0.912 13 T HN 0.249 8.525 8.240 0.059 0.000 0.483 14 V N 2.067 122.048 119.914 0.111 0.000 3.165 14 V HA 0.631 4.982 4.120 0.092 -0.177 0.309 14 V C -2.481 173.653 176.094 0.067 0.000 1.267 14 V CA -3.921 58.437 62.300 0.096 0.000 1.067 14 V CB 3.714 35.602 31.823 0.109 0.000 1.082 14 V HN 0.644 8.895 8.190 0.102 0.000 0.451 15 D N -1.305 119.127 120.400 0.054 0.000 2.283 15 D HA 0.207 4.871 4.640 0.041 0.000 0.248 15 D C -0.037 176.286 176.300 0.039 0.000 1.072 15 D CA -1.169 52.856 54.000 0.041 0.000 0.929 15 D CB 2.900 43.720 40.800 0.032 0.000 1.182 15 D HN 0.078 8.380 8.370 0.053 0.100 0.433 16 A N 4.600 127.442 122.820 0.035 0.000 2.081 16 A HA -0.002 4.342 4.320 0.039 0.000 0.214 16 A C 0.733 178.333 177.584 0.026 0.000 1.158 16 A CA 1.384 53.441 52.037 0.034 0.000 0.724 16 A CB 0.087 19.108 19.000 0.035 0.000 0.826 16 A HN 0.093 8.263 8.150 0.033 0.000 0.463 17 K N -2.202 118.211 120.400 0.021 0.000 1.967 17 K HA -0.170 4.160 4.320 0.015 0.000 0.212 17 K C 1.361 177.967 176.600 0.010 0.000 1.044 17 K CA 2.499 58.795 56.287 0.015 0.000 0.942 17 K CB 0.270 32.779 32.500 0.014 0.000 0.726 17 K HN -0.331 8.354 8.250 0.023 -0.422 0.440 18 T N -3.966 110.593 114.554 0.009 0.000 3.044 18 T HA 0.106 4.453 4.350 -0.005 0.000 0.260 18 T C -0.796 173.903 174.700 -0.002 0.000 1.019 18 T CA 0.126 62.227 62.100 0.000 0.000 0.921 18 T CB 1.220 70.088 68.868 -0.000 0.000 1.053 18 T HN -0.223 8.340 8.240 0.013 -0.315 0.533 19 T N -0.715 113.845 114.554 0.010 0.000 14.121 19 T HA -0.513 4.134 4.350 0.030 -0.278 0.419 19 T C -0.401 174.313 174.700 0.024 0.000 1.441 19 T CA 1.408 63.517 62.100 0.015 0.000 2.334 19 T CB -1.073 67.788 68.868 -0.012 0.000 2.761 19 T HN -0.384 7.866 8.240 0.017 0.000 0.280 20 E N 3.324 123.531 120.200 0.012 0.000 4.395 20 E HA -0.471 4.127 4.350 0.022 -0.235 0.190 20 E C -0.582 176.058 176.600 0.066 0.000 1.926 20 E CA 1.012 57.430 56.400 0.030 0.000 1.001 20 E CB -0.975 28.741 29.700 0.027 0.000 1.026 20 E HN 0.153 8.505 8.360 -0.013 0.000 0.337 21 I N 1.633 122.264 120.570 0.102 0.000 2.872 21 I HA -0.390 3.988 4.170 0.166 -0.109 0.287 21 I C 1.243 177.433 176.117 0.122 0.000 1.197 21 I CA 1.427 62.825 61.300 0.164 0.000 1.390 21 I CB -1.331 36.846 38.000 0.294 0.000 1.400 21 I HN 0.205 8.467 8.210 0.087 0.000 0.544 22 L N 6.485 127.765 121.223 0.095 0.000 1.955 22 L HA -0.100 4.274 4.340 0.057 0.000 0.213 22 L C 0.400 177.303 176.870 0.054 0.000 1.072 22 L CA 2.141 57.019 54.840 0.064 0.000 0.755 22 L CB 0.332 42.420 42.059 0.049 0.000 0.888 22 L HN 0.456 8.654 8.230 0.100 0.092 0.432 23 V N -10.835 109.104 119.914 0.041 0.000 3.232 23 V HA 0.339 4.466 4.120 0.013 0.000 0.303 23 V C -2.358 173.699 176.094 -0.062 0.000 1.311 23 V CA -2.738 59.564 62.300 0.002 0.000 1.061 23 V CB 3.002 34.819 31.823 -0.009 0.000 1.085 23 V HN -0.806 7.413 8.190 0.049 0.000 0.447 24 A N -1.298 121.440 122.820 -0.138 0.000 2.475 24 A HA 0.620 4.860 4.320 -0.340 -0.125 0.301 24 A C -1.137 176.318 177.584 -0.215 0.000 1.059 24 A CA -1.575 50.272 52.037 -0.317 0.000 0.710 24 A CB 3.583 22.207 19.000 -0.627 0.000 1.288 24 A HN 0.112 8.207 8.150 -0.093 0.000 0.408 25 N N 0.563 119.133 118.700 -0.218 0.000 2.413 25 N HA 0.001 4.686 4.740 -0.092 0.000 0.266 25 N C -0.011 175.436 175.510 -0.106 0.000 1.238 25 N CA -1.535 51.441 53.050 -0.123 0.000 0.972 25 N CB 1.009 39.444 38.487 -0.086 0.000 1.210 25 N HN -0.157 8.053 8.380 -0.283 0.000 0.547 26 D N -2.311 118.054 120.400 -0.058 0.000 2.378 26 D HA -0.211 4.406 4.640 -0.037 0.000 0.222 26 D C 0.573 176.863 176.300 -0.016 0.000 0.980 26 D CA 2.564 56.543 54.000 -0.035 0.000 0.907 26 D CB -0.044 40.742 40.800 -0.023 0.000 0.899 26 D HN 0.449 8.790 8.370 -0.049 0.000 0.527 27 K N -2.351 118.037 120.400 -0.020 0.000 2.102 27 K HA -0.087 4.256 4.320 0.039 0.000 0.206 27 K C 1.414 178.027 176.600 0.022 0.000 1.031 27 K CA 1.903 58.200 56.287 0.018 0.000 0.962 27 K CB -0.226 32.293 32.500 0.031 0.000 0.811 27 K HN -0.139 7.999 8.250 -0.043 0.085 0.453 28 A N 0.637 123.439 122.820 -0.030 0.000 1.884 28 A HA -0.294 4.103 4.320 0.128 0.000 0.219 28 A C 1.732 179.340 177.584 0.040 0.000 1.197 28 A CA 3.180 55.212 52.037 -0.009 0.000 0.637 28 A CB -0.902 17.909 19.000 -0.316 0.000 0.827 28 A HN -0.482 7.822 8.150 -0.069 -0.195 0.450 29 C N -3.736 115.517 119.300 -0.078 0.000 2.401 29 C HA -0.388 4.124 4.460 0.086 0.000 0.276 29 C C 2.608 177.648 174.990 0.084 0.000 1.233 29 C CA 3.795 62.824 59.018 0.019 0.000 1.753 29 C CB -0.381 27.343 27.740 -0.028 0.000 2.029 29 C HN -0.281 7.852 8.230 -0.162 0.000 0.478 30 G N -0.359 108.476 108.800 0.057 0.000 2.442 30 G HA2 -0.270 3.721 3.960 0.052 0.000 0.219 30 G HA3 -0.270 3.739 3.960 0.061 -0.012 0.219 30 G C 0.863 175.823 174.900 0.100 0.000 1.141 30 G CA 1.505 46.645 45.100 0.067 0.000 0.763 30 G HN -0.743 7.463 8.290 0.030 0.101 0.554 31 L N 1.161 122.464 121.223 0.133 0.000 1.971 31 L HA -0.241 4.179 4.340 0.133 0.000 0.215 31 L C 0.631 177.603 176.870 0.169 0.000 1.072 31 L CA 2.725 57.663 54.840 0.163 0.000 0.758 31 L CB -0.266 41.925 42.059 0.219 0.000 0.889 31 L HN -0.362 7.831 8.230 0.129 0.114 0.433 32 L N -6.729 114.619 121.223 0.209 0.000 2.208 32 L HA 0.158 4.595 4.340 0.161 0.000 0.196 32 L C 1.262 178.226 176.870 0.158 0.000 1.130 32 L CA 0.843 55.801 54.840 0.196 0.000 0.791 32 L CB 0.325 42.511 42.059 0.212 0.000 0.969 32 L HN -0.762 7.617 8.230 0.249 0.000 0.468 33 G N -6.439 102.479 108.800 0.197 0.000 4.207 33 G HA2 -0.129 3.858 3.960 0.019 0.000 0.222 33 G HA3 -0.129 3.798 3.960 -0.055 0.000 0.222 33 G C -1.668 173.173 174.900 -0.099 0.000 0.850 33 G CA 0.124 45.237 45.100 0.021 0.000 1.149 33 G HN -0.560 7.924 8.290 0.325 0.000 0.751 34 Y N -0.441 119.791 120.300 -0.113 0.000 3.136 34 Y HA 0.192 4.651 4.550 -0.150 0.000 0.366 34 Y C -1.895 173.944 175.900 -0.102 0.000 1.255 34 Y CA -0.980 57.033 58.100 -0.145 0.000 1.071 34 Y CB 1.541 39.862 38.460 -0.233 0.000 1.301 34 Y HN -0.776 7.715 8.280 0.351 0.000 0.848 35 S N -5.863 109.903 115.700 0.110 0.000 2.707 35 S HA 0.197 4.642 4.470 -0.043 0.000 0.270 35 S C 0.217 174.815 174.600 -0.003 0.000 1.031 35 S CA -0.486 57.716 58.200 0.003 0.000 0.866 35 S CB 1.822 65.015 63.200 -0.011 0.000 1.114 35 S HN -0.410 8.021 8.310 0.201 0.000 0.465 36 S N 0.928 116.605 115.700 -0.039 0.000 2.402 36 S HA -0.412 4.108 4.470 -0.032 -0.069 0.233 36 S C 0.856 175.464 174.600 0.012 0.000 1.030 36 S CA 3.402 61.588 58.200 -0.023 0.000 1.003 36 S CB -0.043 63.138 63.200 -0.032 0.000 0.813 36 S HN 0.545 8.822 8.310 -0.055 0.000 0.477 37 Q N -4.606 115.201 119.800 0.011 0.000 2.282 37 Q HA 0.071 4.425 4.340 0.023 0.000 0.206 37 Q C -0.277 175.739 176.000 0.028 0.000 0.878 37 Q CA 0.827 56.640 55.803 0.017 0.000 0.944 37 Q CB 0.015 28.755 28.738 0.003 0.000 1.100 37 Q HN -0.226 8.019 8.270 -0.000 0.025 0.509 38 D N -0.977 119.450 120.400 0.043 0.000 2.449 38 D HA 0.129 4.782 4.640 0.022 0.000 0.210 38 D C 0.532 176.936 176.300 0.175 0.000 1.094 38 D CA 0.870 54.900 54.000 0.050 0.000 0.846 38 D CB 2.201 42.989 40.800 -0.021 0.000 1.003 38 D HN -0.048 8.140 8.370 0.045 0.209 0.504 39 L N -6.901 114.439 121.223 0.194 0.000 2.966 39 L HA 0.271 4.786 4.340 0.291 0.000 0.262 39 L C -0.431 176.571 176.870 0.220 0.000 1.165 39 L CA 0.062 55.039 54.840 0.228 0.000 0.978 39 L CB 1.643 43.762 42.059 0.101 0.000 1.337 39 L HN -0.200 8.109 8.230 0.132 0.000 0.563 40 I N 0.847 121.506 120.570 0.147 0.000 2.754 40 I HA -0.182 4.269 4.170 0.131 -0.203 0.285 40 I C 1.045 177.229 176.117 0.112 0.000 1.166 40 I CA 1.833 63.203 61.300 0.118 0.000 1.417 40 I CB -0.229 37.815 38.000 0.073 0.000 1.382 40 I HN -0.766 7.515 8.210 0.119 0.000 0.588 41 G N 6.773 115.630 108.800 0.095 0.000 2.268 41 G HA2 -0.307 3.844 3.960 0.057 0.000 0.240 41 G HA3 -0.307 3.695 3.960 0.070 0.000 0.240 41 G C -0.603 174.343 174.900 0.077 0.000 1.010 41 G CA -0.056 45.088 45.100 0.075 0.000 0.618 41 G HN -0.150 8.301 8.290 0.093 -0.105 0.516 42 Q N -0.062 119.809 119.800 0.119 0.000 2.547 42 Q HA 0.303 4.672 4.340 0.048 0.000 0.181 42 Q C -1.634 174.379 176.000 0.021 0.000 1.005 42 Q CA -1.599 54.261 55.803 0.095 0.000 1.005 42 Q CB 1.895 30.765 28.738 0.220 0.000 1.574 42 Q HN -0.608 7.656 8.270 0.161 0.102 0.499 43 K N -1.053 119.257 120.400 -0.151 0.000 2.376 43 K HA 0.348 4.590 4.320 -0.130 0.000 0.257 43 K C 0.461 176.642 176.600 -0.700 0.000 0.939 43 K CA -1.522 54.598 56.287 -0.279 0.000 0.809 43 K CB 0.782 33.125 32.500 -0.262 0.000 1.121 43 K HN 0.171 8.299 8.250 -0.203 0.000 0.425 44 L N 1.757 122.701 121.223 -0.466 0.000 2.051 44 L HA -0.407 3.513 4.340 -0.701 0.000 0.214 44 L C 1.204 177.500 176.870 -0.956 0.000 1.076 44 L CA 3.817 58.265 54.840 -0.653 0.000 0.758 44 L CB -1.392 40.531 42.059 -0.226 0.000 0.890 44 L HN 0.603 8.727 8.230 -0.176 0.000 0.433 45 T N -4.970 109.194 114.554 -0.650 0.000 2.869 45 T HA -0.496 3.579 4.350 -0.458 0.000 0.270 45 T C 2.141 176.436 174.700 -0.675 0.000 1.082 45 T CA 3.048 64.760 62.100 -0.648 0.000 1.123 45 T CB -0.790 67.666 68.868 -0.687 0.000 0.856 45 T HN -0.403 7.513 8.240 -0.527 0.007 0.499 46 Q N 1.765 120.985 119.800 -0.967 0.000 2.226 46 Q HA -0.225 3.841 4.340 -0.456 0.000 0.204 46 Q C 0.540 176.149 176.000 -0.652 0.000 0.975 46 Q CA 2.769 58.105 55.803 -0.779 0.000 0.866 46 Q CB 0.251 28.522 28.738 -0.779 0.000 0.915 46 Q HN -0.075 7.321 8.270 -1.151 0.183 0.440 47 F N -4.074 115.508 119.950 -0.613 0.000 2.925 47 F HA 0.248 4.539 4.527 -0.394 0.000 0.302 47 F C -1.420 173.781 175.800 -0.999 0.000 1.189 47 F CA -2.433 55.125 58.000 -0.737 0.000 1.346 47 F CB -0.954 37.487 39.000 -0.932 0.000 0.954 47 F HN -0.358 6.635 8.300 -1.909 0.161 0.506 48 F N -1.277 118.577 119.950 -0.160 0.000 2.619 48 F HA 0.239 4.832 4.527 -0.015 -0.075 0.308 48 F C -1.464 174.274 175.800 -0.103 0.000 1.097 48 F CA -2.160 55.771 58.000 -0.115 0.000 0.953 48 F CB 3.842 42.726 39.000 -0.193 0.000 1.287 48 F HN -0.578 7.439 8.300 -0.336 0.081 0.446 49 L N -1.481 119.851 121.223 0.182 0.000 3.849 49 L HA -0.344 4.049 4.340 0.088 0.000 0.535 49 L C -0.371 176.516 176.870 0.029 0.000 0.994 49 L CA 0.539 55.434 54.840 0.093 0.000 0.903 49 L CB -2.052 40.064 42.059 0.095 0.000 0.796 49 L HN 0.283 8.718 8.230 0.260 -0.049 0.802 50 R N 1.491 122.002 120.500 0.018 0.000 1.558 50 R HA -0.275 4.065 4.340 0.000 0.000 0.397 50 R C -0.262 176.013 176.300 -0.042 0.000 1.289 50 R CA 0.444 56.539 56.100 -0.008 0.000 1.129 50 R CB 0.487 30.781 30.300 -0.009 0.000 3.317 50 R HN 0.277 8.567 8.270 0.034 0.000 0.487 51 S N 1.892 117.569 115.700 -0.040 0.000 2.593 51 S HA -0.032 4.439 4.470 -0.122 -0.075 0.217 51 S C -0.040 174.521 174.600 -0.064 0.000 0.966 51 S CA 1.172 59.331 58.200 -0.068 0.000 0.914 51 S CB 0.455 63.640 63.200 -0.025 0.000 0.776 51 S HN 0.504 8.803 8.310 -0.017 0.000 0.523 52 D N 1.143 121.515 120.400 -0.046 0.000 2.429 52 D HA 0.051 4.668 4.640 -0.039 0.000 0.242 52 D C 1.358 177.627 176.300 -0.052 0.000 1.076 52 D CA 1.949 55.925 54.000 -0.041 0.000 0.955 52 D CB 0.117 40.902 40.800 -0.024 0.000 1.076 52 D HN -0.027 8.258 8.370 -0.036 0.062 0.448 53 S N -1.817 113.854 115.700 -0.047 0.000 2.370 53 S HA 0.062 4.500 4.470 -0.053 0.000 0.214 53 S C 1.339 175.899 174.600 -0.067 0.000 1.033 53 S CA 2.017 60.187 58.200 -0.051 0.000 0.941 53 S CB 0.821 63.999 63.200 -0.037 0.000 0.886 53 S HN -0.389 7.899 8.310 -0.038 0.000 0.521 54 D N 3.145 123.509 120.400 -0.059 0.000 2.218 54 D HA -0.341 4.266 4.640 -0.056 0.000 0.194 54 D C 1.849 178.080 176.300 -0.115 0.000 1.007 54 D CA 3.681 57.640 54.000 -0.067 0.000 0.879 54 D CB -0.955 39.818 40.800 -0.045 0.000 0.918 54 D HN 0.103 8.446 8.370 -0.044 0.000 0.449 55 V N -0.973 118.853 119.914 -0.145 0.000 2.295 55 V HA -0.391 3.560 4.120 -0.281 0.000 0.246 55 V C 1.172 177.155 176.094 -0.185 0.000 1.049 55 V CA 3.733 65.902 62.300 -0.217 0.000 1.024 55 V CB 0.036 31.710 31.823 -0.249 0.000 0.648 55 V HN -0.744 7.351 8.190 -0.124 0.021 0.447 56 V N -1.496 118.338 119.914 -0.133 0.000 2.970 56 V HA -0.262 3.789 4.120 -0.116 0.000 0.260 56 V C 1.578 177.615 176.094 -0.095 0.000 1.100 56 V CA 2.335 64.570 62.300 -0.107 0.000 1.122 56 V CB -1.040 30.734 31.823 -0.082 0.000 0.721 56 V HN -0.077 7.958 8.190 -0.119 0.084 0.483 57 E N 0.615 120.758 120.200 -0.095 0.000 2.057 57 E HA -0.090 4.213 4.350 -0.079 0.000 0.190 57 E C 2.167 178.711 176.600 -0.094 0.000 0.969 57 E CA 2.075 58.424 56.400 -0.085 0.000 0.812 57 E CB -0.009 29.647 29.700 -0.073 0.000 0.777 57 E HN -0.526 7.617 8.360 -0.100 0.157 0.455 58 A N 0.033 122.794 122.820 -0.098 0.000 2.076 58 A HA -0.153 4.129 4.320 -0.064 0.000 0.220 58 A C 1.513 179.053 177.584 -0.074 0.000 1.160 58 A CA 2.646 54.636 52.037 -0.077 0.000 0.653 58 A CB -0.606 18.350 19.000 -0.074 0.000 0.801 58 A HN 0.216 8.302 8.150 -0.107 0.000 0.455 59 L N -5.686 115.474 121.223 -0.105 0.000 2.610 59 L HA -0.102 4.203 4.340 -0.058 0.000 0.232 59 L C -0.121 176.713 176.870 -0.060 0.000 1.149 59 L CA 0.200 54.990 54.840 -0.083 0.000 0.872 59 L CB -0.424 41.569 42.059 -0.110 0.000 0.992 59 L HN -0.633 7.481 8.230 -0.125 0.041 0.447 60 S N -1.187 114.469 115.700 -0.073 0.000 2.713 60 S HA -0.044 4.397 4.470 -0.049 0.000 0.213 60 S C 0.725 175.278 174.600 -0.077 0.000 1.176 60 S CA -0.251 57.908 58.200 -0.067 0.000 1.256 60 S CB 1.024 64.180 63.200 -0.074 0.000 0.951 60 S HN -0.353 7.705 8.310 -0.086 0.199 0.506 61 E N 0.474 120.613 120.200 -0.101 0.000 2.339 61 E HA -0.225 4.115 4.350 -0.017 0.000 0.201 61 E C -0.440 176.007 176.600 -0.256 0.000 1.015 61 E CA 1.849 58.182 56.400 -0.112 0.000 0.841 61 E CB 0.378 30.017 29.700 -0.101 0.000 0.754 61 E HN 0.358 8.662 8.360 -0.092 0.000 0.508 62 E N -5.717 114.306 120.200 -0.295 0.000 4.310 62 E HA -0.503 3.955 4.350 -0.121 -0.181 0.198 62 E C -1.160 175.093 176.600 -0.578 0.000 1.405 62 E CA 1.017 57.272 56.400 -0.241 0.000 2.225 62 E CB -0.754 28.941 29.700 -0.009 0.000 2.070 62 E HN -0.774 7.371 8.360 -0.221 0.083 0.518 63 H N -4.979 114.118 119.070 0.045 0.000 1.452 63 H HA -0.371 4.208 4.556 0.038 0.000 0.090 63 H C 0.714 176.069 175.328 0.045 0.000 2.831 63 H CA 1.906 57.978 56.048 0.039 0.000 1.901 63 H CB -1.526 28.253 29.762 0.029 0.000 2.257 63 H HN 0.206 8.527 8.280 0.069 0.000 0.961 64 M N 0.258 120.025 119.600 0.278 0.000 2.539 64 M HA -0.235 4.322 4.480 0.128 0.000 0.261 64 M C 1.750 178.110 176.300 0.099 0.000 1.069 64 M CA 1.998 57.409 55.300 0.184 0.000 1.081 64 M CB -1.296 31.436 32.600 0.219 0.000 1.412 64 M HN 0.194 8.742 8.290 0.430 0.000 0.482 65 E N -4.122 116.060 120.200 -0.030 0.000 5.052 65 E HA -0.436 3.751 4.350 -0.388 -0.070 0.167 65 E C -0.008 176.608 176.600 0.026 0.000 1.146 65 E CA 3.101 59.412 56.400 -0.147 0.000 2.262 65 E CB -1.710 27.915 29.700 -0.126 0.000 1.785 65 E HN 0.033 8.239 8.360 -0.127 0.078 0.455 66 A N -1.872 120.982 122.820 0.056 0.000 2.470 66 A HA 0.129 4.462 4.320 0.022 0.000 0.251 66 A C -1.004 176.669 177.584 0.149 0.000 1.245 66 A CA -0.812 51.244 52.037 0.031 0.000 0.932 66 A CB 0.672 19.541 19.000 -0.218 0.000 1.037 66 A HN -0.125 7.938 8.150 0.075 0.133 0.522 67 D N -2.446 118.079 120.400 0.208 0.000 4.478 67 D HA -0.263 4.459 4.640 0.136 0.000 0.238 67 D C 0.275 176.664 176.300 0.147 0.000 1.056 67 D CA 0.638 54.725 54.000 0.145 0.000 1.245 67 D CB 0.198 41.040 40.800 0.070 0.000 0.794 67 D HN -0.398 8.077 8.370 0.283 0.065 0.394 68 G N 0.999 109.875 108.800 0.127 0.000 2.164 68 G HA2 -0.307 3.676 3.960 0.038 0.000 0.212 68 G HA3 -0.307 3.682 3.960 0.048 0.000 0.212 68 G C -1.460 173.464 174.900 0.041 0.000 1.031 68 G CA 0.147 45.289 45.100 0.070 0.000 0.730 68 G HN 0.508 8.876 8.290 0.129 0.000 0.501 69 H N -1.775 117.319 119.070 0.041 0.000 2.864 69 H HA 0.175 4.746 4.556 0.025 0.000 0.354 69 H C -1.371 173.977 175.328 0.033 0.000 1.208 69 H CA -1.154 54.914 56.048 0.033 0.000 1.191 69 H CB 2.475 32.257 29.762 0.033 0.000 1.889 69 H HN -0.429 7.984 8.280 0.222 0.000 0.574 70 A N -1.063 121.852 122.820 0.157 0.000 2.605 70 A HA 0.306 4.680 4.320 0.091 0.000 0.292 70 A C -0.701 176.945 177.584 0.103 0.000 1.055 70 A CA -0.324 51.772 52.037 0.098 0.000 0.969 70 A CB 1.018 20.046 19.000 0.047 0.000 1.236 70 A HN 0.266 8.535 8.150 0.198 0.000 0.534 71 A N 0.647 123.549 122.820 0.137 0.000 1.832 71 A HA -0.083 4.284 4.320 0.078 0.000 0.214 71 A C -0.172 177.439 177.584 0.045 0.000 1.204 71 A CA 1.296 53.382 52.037 0.083 0.000 0.606 71 A CB 0.649 19.683 19.000 0.056 0.000 0.849 71 A HN 0.243 8.516 8.150 0.204 0.000 0.445 72 V N -5.207 114.727 119.914 0.033 0.000 2.419 72 V HA 0.199 4.333 4.120 0.024 0.000 0.287 72 V C -2.072 174.041 176.094 0.031 0.000 1.017 72 V CA -0.832 61.477 62.300 0.016 0.000 0.844 72 V CB 0.719 32.527 31.823 -0.024 0.000 1.011 72 V HN -0.192 8.020 8.190 0.036 0.000 0.429 73 V N 5.759 125.713 119.914 0.067 0.000 2.760 73 V HA 0.293 4.658 4.120 0.076 -0.200 0.309 73 V C -1.827 174.372 176.094 0.176 0.000 1.077 73 V CA -1.660 60.696 62.300 0.094 0.000 0.910 73 V CB 3.067 34.940 31.823 0.083 0.000 1.008 73 V HN -0.017 8.216 8.190 0.072 0.000 0.424 74 F N 9.608 129.529 119.950 -0.048 0.000 2.872 74 F HA 0.222 4.683 4.527 -0.111 0.000 0.363 74 F C -1.693 174.068 175.800 -0.065 0.000 1.357 74 F CA -0.766 57.181 58.000 -0.089 0.000 1.174 74 F CB 1.472 40.404 39.000 -0.114 0.000 1.860 74 F HN 0.092 8.487 8.300 0.158 0.000 0.615 75 G N 0.697 109.367 108.800 -0.217 0.000 4.657 75 G HA2 -0.015 3.806 3.960 -0.293 0.000 0.213 75 G HA3 -0.015 3.906 3.960 -0.065 0.000 0.213 75 G C -1.729 173.132 174.900 -0.065 0.000 0.912 75 G CA 0.285 45.283 45.100 -0.169 0.000 0.815 75 G HN -0.115 8.095 8.290 -0.133 0.000 0.384 76 T N -1.311 113.195 114.554 -0.079 0.000 2.816 76 T HA 0.114 4.486 4.350 0.020 -0.010 0.299 76 T C -1.623 173.065 174.700 -0.019 0.000 1.230 76 T CA -1.411 60.681 62.100 -0.013 0.000 1.007 76 T CB 3.566 72.436 68.868 0.004 0.000 1.289 76 T HN -0.784 7.370 8.240 -0.143 0.000 0.508 77 V N 3.468 123.391 119.914 0.015 0.000 2.416 77 V HA -0.156 4.136 4.120 0.015 -0.163 0.267 77 V C -0.345 175.755 176.094 0.011 0.000 1.007 77 V CA 1.338 63.649 62.300 0.017 0.000 1.102 77 V CB -0.956 30.883 31.823 0.028 0.000 1.035 77 V HN 0.317 8.519 8.190 0.020 0.000 0.473 78 V N 3.033 122.948 119.914 0.003 0.000 3.158 78 V HA 0.574 4.714 4.120 0.034 0.000 0.315 78 V C -1.310 174.813 176.094 0.047 0.000 1.148 78 V CA -3.054 59.264 62.300 0.030 0.000 1.042 78 V CB 4.003 35.856 31.823 0.049 0.000 1.101 78 V HN 0.054 8.229 8.190 -0.025 0.000 0.448 79 D N 1.299 121.738 120.400 0.064 0.000 2.347 79 D HA 0.215 4.899 4.640 0.073 0.000 0.235 79 D C -0.605 175.764 176.300 0.115 0.000 1.149 79 D CA 0.464 54.511 54.000 0.077 0.000 0.850 79 D CB -0.559 40.279 40.800 0.063 0.000 1.061 79 D HN -0.019 8.388 8.370 0.062 0.000 0.487 80 I N -2.147 118.515 120.570 0.154 0.000 2.924 80 I HA 0.375 4.808 4.170 0.266 -0.104 0.316 80 I C -2.172 174.065 176.117 0.200 0.000 1.014 80 I CA -1.874 59.581 61.300 0.258 0.000 1.106 80 I CB 2.671 40.943 38.000 0.454 0.000 1.311 80 I HN -0.571 7.719 8.210 0.133 0.000 0.502 81 I N -5.050 115.637 120.570 0.194 0.000 2.569 81 I HA 0.384 4.620 4.170 0.110 0.000 0.290 81 I C -1.105 175.061 176.117 0.081 0.000 1.088 81 I CA -1.462 59.906 61.300 0.113 0.000 1.047 81 I CB 2.886 40.931 38.000 0.076 0.000 1.237 81 I HN -0.336 8.066 8.210 0.245 -0.045 0.421 82 S N 4.651 120.404 115.700 0.088 0.000 2.707 82 S HA 0.244 4.754 4.470 0.067 0.000 0.276 82 S C 1.711 176.373 174.600 0.103 0.000 1.179 82 S CA -1.915 56.341 58.200 0.093 0.000 0.992 82 S CB 2.718 65.981 63.200 0.106 0.000 1.030 82 S HN -0.041 8.323 8.310 0.091 0.000 0.554 83 R N 1.354 121.949 120.500 0.158 0.000 2.154 83 R HA -0.257 4.170 4.340 0.145 0.000 0.248 83 R C 0.341 176.655 176.300 0.022 0.000 1.155 83 R CA 2.571 58.728 56.100 0.095 0.000 0.979 83 R CB -0.744 29.511 30.300 -0.076 0.000 0.869 83 R HN 0.596 9.017 8.270 0.252 0.000 0.452 84 S N -2.589 113.121 115.700 0.017 0.000 2.503 84 S HA 0.027 4.493 4.470 -0.007 0.000 0.217 84 S C -0.002 174.611 174.600 0.022 0.000 0.999 84 S CA -0.102 58.102 58.200 0.006 0.000 0.914 84 S CB 0.738 63.937 63.200 -0.002 0.000 0.782 84 S HN -0.428 7.870 8.310 0.033 0.032 0.520 85 G N 2.632 111.455 108.800 0.039 0.000 3.405 85 G HA2 -0.261 3.769 3.960 0.050 0.000 0.676 85 G HA3 -0.261 3.719 3.960 0.033 0.000 0.676 85 G C -1.095 173.830 174.900 0.043 0.000 1.039 85 G CA 0.292 45.417 45.100 0.042 0.000 0.855 85 G HN -0.582 7.565 8.290 0.049 0.173 0.443 86 E N 3.937 124.170 120.200 0.055 0.000 2.633 86 E HA -0.012 4.365 4.350 0.044 0.000 0.222 86 E C -0.829 175.806 176.600 0.058 0.000 0.899 86 E CA -0.193 56.239 56.400 0.054 0.000 1.292 86 E CB 1.576 31.313 29.700 0.063 0.000 1.257 86 E HN 0.189 8.588 8.360 0.065 0.000 0.626 87 K N -4.467 115.973 120.400 0.067 0.000 3.602 87 K HA -0.415 4.194 4.320 0.081 -0.241 0.274 87 K C -0.799 175.840 176.600 0.066 0.000 0.864 87 K CA 0.841 57.168 56.287 0.068 0.000 0.682 87 K CB -3.123 29.408 32.500 0.052 0.000 1.576 87 K HN -0.004 8.288 8.250 0.069 0.000 0.447 88 I N -0.009 120.608 120.570 0.079 0.000 2.359 88 I HA 0.292 4.496 4.170 0.056 0.000 0.294 88 I C -2.112 174.050 176.117 0.075 0.000 0.987 88 I CA -3.376 57.966 61.300 0.070 0.000 1.225 88 I CB 2.121 40.163 38.000 0.070 0.000 1.366 88 I HN -0.683 7.587 8.210 0.094 -0.004 0.466 89 P HA 0.071 4.737 4.420 0.057 -0.212 0.271 89 P C -1.079 176.252 177.300 0.050 0.000 1.220 89 P CA -0.213 62.918 63.100 0.052 0.000 0.768 89 P CB -0.372 31.352 31.700 0.039 0.000 0.848 90 V N -3.137 116.804 119.914 0.046 0.000 3.202 90 V HA 0.602 4.827 4.120 0.045 -0.078 0.306 90 V C -1.983 174.123 176.094 0.021 0.000 1.283 90 V CA -2.925 59.398 62.300 0.038 0.000 1.065 90 V CB 4.080 35.929 31.823 0.043 0.000 1.079 90 V HN 0.717 8.933 8.190 0.043 0.000 0.448 91 S N 2.287 118.015 115.700 0.047 0.000 2.457 91 S HA 0.331 4.842 4.470 0.068 0.000 0.289 91 S C -1.628 172.972 174.600 0.000 0.000 1.163 91 S CA -0.379 57.882 58.200 0.101 0.000 1.078 91 S CB 0.644 63.991 63.200 0.245 0.000 0.987 91 S HN 0.361 8.584 8.310 0.063 0.126 0.482 92 V N 4.008 123.878 119.914 -0.073 0.000 2.540 92 V HA 0.239 4.146 4.120 -0.626 -0.162 0.302 92 V C -1.715 174.270 176.094 -0.181 0.000 1.035 92 V CA -1.841 60.209 62.300 -0.417 0.000 0.873 92 V CB 2.715 34.069 31.823 -0.782 0.000 0.992 92 V HN 0.395 8.457 8.190 -0.008 0.123 0.428 93 W N 1.950 123.051 121.300 -0.332 0.000 2.728 93 W HA 0.383 4.899 4.660 -0.241 0.000 0.324 93 W C -2.289 174.108 176.519 -0.204 0.000 1.012 93 W CA -2.289 54.917 57.345 -0.231 0.000 1.279 93 W CB 0.953 30.334 29.460 -0.133 0.000 1.289 93 W HN -0.392 7.240 8.180 -0.912 0.000 0.418 94 M N 6.673 126.231 119.600 -0.071 0.000 2.264 94 M HA 0.806 5.579 4.480 -0.069 -0.335 0.352 94 M C -0.827 175.501 176.300 0.047 0.000 1.173 94 M CA -0.356 54.915 55.300 -0.047 0.000 1.075 94 M CB 2.467 35.032 32.600 -0.059 0.000 1.621 94 M HN 0.117 8.355 8.290 -0.087 0.000 0.457 95 K N 2.120 122.557 120.400 0.062 0.000 2.572 95 K HA 0.329 4.687 4.320 0.063 0.000 0.263 95 K C -2.142 174.496 176.600 0.063 0.000 0.932 95 K CA -1.068 55.263 56.287 0.072 0.000 0.838 95 K CB 2.291 34.850 32.500 0.099 0.000 1.366 95 K HN 0.501 8.780 8.250 0.049 0.000 0.425 96 R N 3.681 124.214 120.500 0.054 0.000 2.291 96 R HA 0.103 4.689 4.340 0.049 -0.217 0.333 96 R C 0.375 176.703 176.300 0.047 0.000 1.082 96 R CA 0.909 57.038 56.100 0.048 0.000 0.948 96 R CB -0.687 29.638 30.300 0.041 0.000 1.009 96 R HN 0.504 8.805 8.270 0.052 0.000 0.460 97 M N 1.575 121.204 119.600 0.049 0.000 2.306 97 M HA 0.104 4.611 4.480 0.044 0.000 0.292 97 M C -0.772 175.551 176.300 0.039 0.000 1.018 97 M CA -0.129 55.199 55.300 0.047 0.000 1.007 97 M CB 1.322 33.956 32.600 0.057 0.000 1.510 97 M HN 0.467 8.787 8.290 0.050 0.000 0.537 98 R N -3.282 117.240 120.500 0.037 0.000 3.672 98 R HA -0.408 4.237 4.340 0.031 -0.286 0.560 98 R C -0.628 175.691 176.300 0.031 0.000 0.241 98 R CA 1.286 57.405 56.100 0.031 0.000 1.736 98 R CB -0.834 29.482 30.300 0.027 0.000 0.986 98 R HN -0.639 7.645 8.270 0.039 0.009 0.574 99 Q N -1.751 118.065 119.800 0.027 0.000 1.559 99 Q HA 0.117 4.472 4.340 0.024 0.000 0.164 99 Q C -0.712 175.300 176.000 0.020 0.000 0.668 99 Q CA 0.994 56.812 55.803 0.024 0.000 0.705 99 Q CB 1.790 30.544 28.738 0.026 0.000 1.180 99 Q HN 0.313 8.598 8.270 0.025 0.000 0.369 100 E N -0.709 119.502 120.200 0.020 0.000 3.875 100 E HA 0.223 4.582 4.350 0.015 0.000 0.239 100 E C -0.198 176.411 176.600 0.016 0.000 1.293 100 E CA 0.761 57.172 56.400 0.017 0.000 1.646 100 E CB 1.724 31.434 29.700 0.016 0.000 1.954 100 E HN 0.117 8.490 8.360 0.021 0.000 0.686 101 R N -1.208 119.302 120.500 0.016 0.000 2.504 101 R HA 0.160 4.509 4.340 0.015 0.000 0.396 101 R C -1.226 175.084 176.300 0.016 0.000 0.896 101 R CA -0.057 56.052 56.100 0.015 0.000 1.152 101 R CB 1.447 31.755 30.300 0.013 0.000 1.681 101 R HN 0.023 8.304 8.270 0.017 0.000 0.537 102 R N 0.477 120.988 120.500 0.019 0.000 2.621 102 R HA 0.188 4.540 4.340 0.019 0.000 0.284 102 R C -1.654 174.661 176.300 0.024 0.000 0.998 102 R CA -1.012 55.100 56.100 0.020 0.000 0.895 102 R CB 2.583 32.895 30.300 0.021 0.000 1.195 102 R HN -0.542 7.740 8.270 0.020 0.000 0.450 103 L N 4.604 125.841 121.223 0.025 0.000 2.745 103 L HA -0.104 4.253 4.340 0.029 0.000 0.273 103 L C -0.655 176.235 176.870 0.033 0.000 1.156 103 L CA 0.184 55.041 54.840 0.028 0.000 0.982 103 L CB -0.798 41.278 42.059 0.028 0.000 1.295 103 L HN 0.504 8.748 8.230 0.022 0.000 0.483 104 C N 4.354 123.676 119.300 0.036 0.000 2.285 104 C HA 0.399 4.989 4.460 0.043 -0.104 0.335 104 C C -0.790 174.230 174.990 0.049 0.000 1.267 104 C CA -2.306 56.738 59.018 0.043 0.000 1.762 104 C CB 0.733 28.498 27.740 0.041 0.000 2.365 104 C HN 0.136 8.483 8.230 0.035 -0.097 0.527 105 C N 8.485 127.818 119.300 0.055 0.000 2.482 105 C HA 0.162 4.818 4.460 0.056 -0.162 0.378 105 C C -1.373 173.659 174.990 0.070 0.000 1.284 105 C CA -0.773 58.282 59.018 0.061 0.000 1.826 105 C CB -0.127 27.652 27.740 0.065 0.000 2.473 105 C HN 0.505 8.682 8.230 0.055 0.085 0.562 106 V N 8.490 128.438 119.914 0.057 0.000 2.628 106 V HA 0.793 5.188 4.120 0.078 -0.228 0.306 106 V C -1.409 174.673 176.094 -0.020 0.000 1.045 106 V CA -1.593 60.733 62.300 0.045 0.000 0.905 106 V CB 3.212 35.058 31.823 0.037 0.000 0.997 106 V HN 0.620 8.843 8.190 0.054 0.000 0.436 107 V N 7.097 126.987 119.914 -0.041 0.000 2.531 107 V HA 0.388 4.525 4.120 -0.346 -0.225 0.301 107 V C -1.514 174.374 176.094 -0.342 0.000 1.034 107 V CA -1.688 60.472 62.300 -0.233 0.000 0.865 107 V CB 3.604 35.327 31.823 -0.168 0.000 0.995 107 V HN 0.034 8.263 8.190 0.065 0.000 0.424 108 V N 8.088 127.499 119.914 -0.838 0.000 2.350 108 V HA 0.767 5.002 4.120 -0.444 -0.381 0.285 108 V C -0.560 175.018 176.094 -0.859 0.000 1.014 108 V CA -2.097 59.639 62.300 -0.939 0.000 0.831 108 V CB 1.218 32.077 31.823 -1.607 0.000 1.000 108 V HN -0.362 7.162 8.190 -1.111 0.000 0.433 109 L N 7.929 128.943 121.223 -0.349 0.000 2.265 109 L HA 0.576 5.045 4.340 -0.285 -0.301 0.288 109 L C -0.720 176.123 176.870 -0.045 0.000 1.058 109 L CA -1.275 53.450 54.840 -0.192 0.000 0.809 109 L CB 0.167 42.205 42.059 -0.034 0.000 1.179 109 L HN -0.318 7.813 8.230 -0.166 0.000 0.429 110 E N 3.646 123.860 120.200 0.023 0.000 2.145 110 E HA 0.477 4.874 4.350 0.079 0.000 0.262 110 E C -2.168 174.477 176.600 0.074 0.000 0.883 110 E CA -3.915 52.542 56.400 0.095 0.000 0.748 110 E CB 3.634 33.457 29.700 0.206 0.000 1.140 110 E HN 0.121 8.383 8.360 0.014 0.107 0.417 111 P HA -0.125 4.326 4.420 0.051 0.000 0.264 111 P C -0.556 176.764 177.300 0.034 0.000 1.183 111 P CA 0.053 63.179 63.100 0.044 0.000 0.763 111 P CB 0.213 31.932 31.700 0.031 0.000 0.807 112 V N 1.921 121.854 119.914 0.033 0.000 2.637 112 V HA -0.130 4.006 4.120 0.027 0.000 0.296 112 V C 0.399 176.500 176.094 0.011 0.000 1.046 112 V CA 0.694 63.008 62.300 0.024 0.000 1.066 112 V CB 0.206 32.044 31.823 0.024 0.000 0.968 112 V HN -0.505 7.707 8.190 0.037 0.000 0.483 113 E N 0.778 120.981 120.200 0.004 0.000 2.660 113 E HA -0.359 3.986 4.350 -0.008 0.000 0.260 113 E C -0.396 176.194 176.600 -0.016 0.000 1.122 113 E CA 1.402 57.799 56.400 -0.006 0.000 0.755 113 E CB -1.600 28.099 29.700 -0.002 0.000 1.345 113 E HN 0.389 8.753 8.360 0.007 0.000 0.421 114 R N 0.000 120.487 120.500 -0.022 0.000 2.786 114 R HA 0.000 4.305 4.340 -0.058 0.000 0.208 114 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 114 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 114 R HN 0.000 8.227 8.270 -0.011 0.037 0.535