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 1uew_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSLQ TSDVVIHRKE NEGFGFVIIS SLNRPESGST ITVPHKIGRI DATA SEQUENCE IDGSPADRCA KLKVGDRILA VNGQSIINMP HADIVKLIKD AGLSVTLRII DATA SEQUENCE PQEELNSPSG PSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 S N 3.501 119.200 115.700 -0.001 0.000 2.563 2 S HA -0.091 4.378 4.470 -0.001 0.000 0.294 2 S C 0.676 175.276 174.600 -0.001 0.000 1.279 2 S CA 0.324 58.524 58.200 -0.001 0.000 1.069 2 S CB 0.897 64.096 63.200 -0.001 0.000 0.828 2 S HN 0.083 8.393 8.310 -0.001 0.000 0.497 3 S N 2.998 118.698 115.700 -0.001 0.000 2.568 3 S HA -0.011 4.458 4.470 -0.001 0.000 0.282 3 S C -0.361 174.239 174.600 -0.001 0.000 1.338 3 S CA 0.100 58.299 58.200 -0.001 0.000 1.045 3 S CB 0.736 63.936 63.200 -0.001 0.000 0.873 3 S HN 0.011 8.320 8.310 -0.001 0.000 0.516 4 G N 2.051 110.851 108.800 -0.001 0.000 2.331 4 G HA2 0.030 3.989 3.960 -0.002 0.000 0.402 4 G HA3 0.030 3.989 3.960 -0.001 0.000 0.402 4 G C -1.898 173.001 174.900 -0.001 0.000 1.275 4 G CA -0.372 44.727 45.100 -0.001 0.000 1.003 4 G HN 0.746 9.035 8.290 -0.001 0.000 0.500 5 S N -1.326 114.373 115.700 -0.002 0.000 2.998 5 S HA 0.308 4.777 4.470 -0.002 0.000 0.321 5 S C -0.371 174.228 174.600 -0.002 0.000 1.171 5 S CA -0.739 57.460 58.200 -0.002 0.000 0.882 5 S CB 0.977 64.176 63.200 -0.002 0.000 1.301 5 S HN -0.202 8.107 8.310 -0.002 0.000 0.629 6 S N 0.737 116.436 115.700 -0.002 0.000 2.562 6 S HA 0.011 4.480 4.470 -0.001 0.000 0.221 6 S C -0.121 174.478 174.600 -0.002 0.000 0.975 6 S CA 0.710 58.910 58.200 -0.001 0.000 0.918 6 S CB -0.033 63.166 63.200 -0.002 0.000 0.772 6 S HN 0.580 8.889 8.310 -0.002 0.000 0.531 7 G N 3.522 112.321 108.800 -0.002 0.000 2.689 7 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.273 7 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.273 7 G C -1.155 173.744 174.900 -0.002 0.000 1.062 7 G CA 0.197 45.296 45.100 -0.002 0.000 1.279 7 G HN -0.441 7.794 8.290 -0.002 0.054 0.547 8 S N 0.255 115.953 115.700 -0.002 0.000 2.667 8 S HA 0.327 4.796 4.470 -0.002 0.000 0.292 8 S C 0.120 174.718 174.600 -0.003 0.000 1.126 8 S CA -0.721 57.478 58.200 -0.002 0.000 0.881 8 S CB 1.680 64.878 63.200 -0.002 0.000 1.132 8 S HN 0.036 8.345 8.310 -0.002 0.000 0.492 9 L N 1.610 122.831 121.223 -0.003 0.000 2.483 9 L HA -0.025 4.314 4.340 -0.002 0.000 0.276 9 L C -0.168 176.699 176.870 -0.004 0.000 1.213 9 L CA 0.806 55.644 54.840 -0.003 0.000 0.843 9 L CB 0.133 42.190 42.059 -0.003 0.000 1.107 9 L HN 0.108 8.336 8.230 -0.003 0.000 0.487 10 Q N 2.172 121.969 119.800 -0.004 0.000 2.416 10 Q HA 0.420 4.757 4.340 -0.005 0.000 0.279 10 Q C -1.047 174.949 176.000 -0.007 0.000 1.101 10 Q CA -0.945 54.854 55.803 -0.005 0.000 0.830 10 Q CB 3.688 32.423 28.738 -0.005 0.000 1.402 10 Q HN 0.076 8.344 8.270 -0.004 0.000 0.445 11 T N -1.699 112.850 114.554 -0.009 0.000 2.864 11 T HA 0.715 5.204 4.350 -0.011 -0.146 0.299 11 T C -1.128 173.564 174.700 -0.015 0.000 1.166 11 T CA -1.747 60.346 62.100 -0.012 0.000 1.007 11 T CB 3.179 72.040 68.868 -0.012 0.000 1.219 11 T HN 0.041 8.276 8.240 -0.008 0.000 0.506 12 S N -0.916 114.771 115.700 -0.020 0.000 2.618 12 S HA 0.312 4.770 4.470 -0.021 0.000 0.277 12 S C -2.186 172.394 174.600 -0.034 0.000 1.138 12 S CA -0.975 57.210 58.200 -0.025 0.000 0.844 12 S CB 2.638 65.822 63.200 -0.027 0.000 1.127 12 S HN 0.251 8.548 8.310 -0.022 0.000 0.474 13 D N 1.011 121.388 120.400 -0.037 0.000 2.408 13 D HA 0.294 5.028 4.640 -0.056 -0.128 0.261 13 D C -0.752 175.513 176.300 -0.057 0.000 1.190 13 D CA -1.087 52.885 54.000 -0.046 0.000 0.910 13 D CB -0.308 40.473 40.800 -0.032 0.000 1.097 13 D HN 0.073 8.425 8.370 -0.030 0.000 0.522 14 V N 5.573 125.434 119.914 -0.088 0.000 2.353 14 V HA 0.028 4.102 4.120 -0.077 0.000 0.264 14 V C -0.938 175.072 176.094 -0.140 0.000 1.049 14 V CA 0.067 62.301 62.300 -0.110 0.000 0.896 14 V CB 0.146 31.878 31.823 -0.151 0.000 1.025 14 V HN 0.422 8.553 8.190 -0.099 0.000 0.475 15 V N 9.047 128.901 119.914 -0.101 0.000 2.607 15 V HA 0.485 4.692 4.120 -0.209 -0.212 0.289 15 V C -0.585 175.415 176.094 -0.157 0.000 1.053 15 V CA -0.022 62.185 62.300 -0.154 0.000 0.996 15 V CB 0.930 32.705 31.823 -0.080 0.000 0.995 15 V HN 0.193 8.352 8.190 -0.052 0.000 0.476 16 I N 3.094 123.507 120.570 -0.262 0.000 2.569 16 I HA 0.338 4.532 4.170 0.041 0.000 0.290 16 I C -1.964 174.108 176.117 -0.076 0.000 1.088 16 I CA -0.801 60.441 61.300 -0.097 0.000 1.047 16 I CB 3.535 41.471 38.000 -0.108 0.000 1.237 16 I HN 0.314 8.313 8.210 -0.351 0.000 0.421 17 H N 5.843 125.020 119.070 0.179 0.000 2.524 17 H HA 1.007 5.904 4.556 0.231 -0.203 0.353 17 H C -0.589 174.834 175.328 0.158 0.000 1.136 17 H CA -1.262 54.894 56.048 0.180 0.000 1.193 17 H CB 2.945 32.762 29.762 0.091 0.000 1.558 17 H HN 0.339 8.816 8.280 0.329 0.000 0.515 18 R N -1.158 119.450 120.500 0.178 0.000 3.080 18 R HA 0.451 4.926 4.340 0.052 -0.104 0.248 18 R C -2.022 174.265 176.300 -0.021 0.000 1.324 18 R CA -1.881 54.225 56.100 0.009 0.000 1.036 18 R CB 2.891 33.063 30.300 -0.213 0.000 1.360 18 R HN 0.405 8.780 8.270 0.174 0.000 0.479 19 K N -1.808 118.552 120.400 -0.066 0.000 2.306 19 K HA 0.221 4.521 4.320 -0.033 0.000 0.236 19 K C 0.520 177.064 176.600 -0.094 0.000 1.013 19 K CA -1.719 54.536 56.287 -0.055 0.000 0.857 19 K CB 1.856 34.339 32.500 -0.029 0.000 1.214 19 K HN -0.357 7.983 8.250 -0.090 -0.144 0.449 20 E N -0.319 119.841 120.200 -0.068 0.000 2.338 20 E HA -0.229 4.060 4.350 -0.103 0.000 0.197 20 E C 0.147 176.706 176.600 -0.069 0.000 1.007 20 E CA 1.906 58.263 56.400 -0.073 0.000 0.849 20 E CB -0.055 29.618 29.700 -0.045 0.000 0.774 20 E HN 0.414 8.747 8.360 -0.044 0.000 0.506 21 N N -1.611 117.054 118.700 -0.057 0.000 2.467 21 N HA -0.025 4.690 4.740 -0.041 0.000 0.184 21 N C -0.925 174.553 175.510 -0.054 0.000 1.106 21 N CA 0.302 53.325 53.050 -0.046 0.000 0.892 21 N CB 0.433 38.901 38.487 -0.031 0.000 0.969 21 N HN -0.026 8.275 8.380 -0.051 0.048 0.454 22 E N -2.155 117.997 120.200 -0.079 0.000 2.445 22 E HA 0.374 4.691 4.350 -0.055 0.000 0.273 22 E C -0.712 175.809 176.600 -0.131 0.000 0.961 22 E CA -1.492 54.862 56.400 -0.078 0.000 0.807 22 E CB 2.491 32.159 29.700 -0.054 0.000 1.362 22 E HN -0.533 7.706 8.360 -0.102 0.059 0.453 23 G N -1.711 107.033 108.800 -0.093 0.000 2.502 23 G HA2 0.210 4.087 3.960 -0.138 0.000 0.305 23 G HA3 0.210 4.157 3.960 -0.022 0.000 0.305 23 G C -1.415 173.429 174.900 -0.094 0.000 1.190 23 G CA -1.404 43.640 45.100 -0.093 0.000 0.933 23 G HN 0.059 8.321 8.290 -0.047 0.000 0.503 24 F N -0.892 119.099 119.950 0.068 0.000 2.421 24 F HA -0.025 4.611 4.527 0.182 0.000 0.358 24 F C 0.876 176.767 175.800 0.152 0.000 1.115 24 F CA -0.665 57.438 58.000 0.172 0.000 1.160 24 F CB 0.370 39.541 39.000 0.286 0.000 1.123 24 F HN 0.028 8.382 8.300 0.089 0.000 0.508 25 G N 4.945 113.969 108.800 0.374 0.000 3.709 25 G HA2 0.099 4.143 3.960 0.139 0.000 0.272 25 G HA3 0.099 4.165 3.960 0.176 0.000 0.272 25 G C -1.966 173.105 174.900 0.285 0.000 1.259 25 G CA -0.963 44.273 45.100 0.226 0.000 1.512 25 G HN 0.593 9.125 8.290 0.403 0.000 0.625 26 F N -1.004 118.991 119.950 0.076 0.000 2.611 26 F HA 0.940 5.628 4.527 0.025 -0.147 0.324 26 F C -2.394 173.422 175.800 0.025 0.000 1.061 26 F CA -2.556 55.464 58.000 0.033 0.000 0.954 26 F CB 3.293 42.298 39.000 0.008 0.000 1.301 26 F HN -0.750 7.598 8.300 0.204 0.074 0.482 27 V N 0.167 120.096 119.914 0.024 0.000 2.841 27 V HA 0.342 4.325 4.120 -0.228 0.000 0.310 27 V C -1.986 174.109 176.094 0.002 0.000 1.090 27 V CA -1.569 60.681 62.300 -0.083 0.000 0.930 27 V CB 4.371 36.169 31.823 -0.041 0.000 1.014 27 V HN 0.276 8.581 8.190 0.192 0.000 0.425 28 I N 6.025 126.552 120.570 -0.071 0.000 2.412 28 I HA 0.689 5.030 4.170 -0.040 -0.195 0.296 28 I C -0.215 175.806 176.117 -0.161 0.000 0.987 28 I CA -1.219 60.011 61.300 -0.116 0.000 1.180 28 I CB 1.249 39.099 38.000 -0.250 0.000 1.340 28 I HN 0.114 8.253 8.210 -0.118 0.000 0.455 29 I N 2.218 122.713 120.570 -0.124 0.000 3.445 29 I HA 0.567 4.666 4.170 -0.117 0.000 0.303 29 I C -1.213 174.873 176.117 -0.052 0.000 1.129 29 I CA -1.648 59.597 61.300 -0.091 0.000 0.989 29 I CB 4.096 42.070 38.000 -0.044 0.000 1.314 29 I HN 0.766 8.923 8.210 -0.087 0.000 0.488 30 S N -0.536 115.155 115.700 -0.016 0.000 3.849 30 S HA -0.299 4.179 4.470 0.013 0.000 0.654 30 S C -0.426 174.211 174.600 0.062 0.000 1.808 30 S CA 1.585 59.801 58.200 0.027 0.000 1.951 30 S CB -0.134 63.098 63.200 0.053 0.000 0.330 30 S HN 0.374 8.667 8.310 -0.029 0.000 1.627 31 S N -0.816 114.931 115.700 0.078 0.000 5.037 31 S HA -0.045 4.639 4.470 0.167 -0.114 0.158 31 S C -0.027 174.600 174.600 0.045 0.000 1.095 31 S CA 0.542 58.796 58.200 0.091 0.000 1.338 31 S CB 0.283 63.513 63.200 0.050 0.000 1.762 31 S HN 0.461 8.807 8.310 0.061 0.000 0.498 32 L N 4.005 125.243 121.223 0.025 0.000 4.035 32 L HA -0.263 4.082 4.340 0.009 0.000 0.490 32 L C -0.988 175.887 176.870 0.008 0.000 1.163 32 L CA 0.293 55.141 54.840 0.013 0.000 0.680 32 L CB -0.631 41.437 42.059 0.014 0.000 1.409 32 L HN -0.028 8.214 8.230 0.021 0.000 0.786 33 N N 2.283 120.987 118.700 0.005 0.000 2.652 33 N HA -0.110 4.627 4.740 -0.004 0.000 0.259 33 N C -0.981 174.528 175.510 -0.001 0.000 1.240 33 N CA 0.431 53.481 53.050 -0.000 0.000 0.951 33 N CB -0.587 37.900 38.487 0.001 0.000 1.281 33 N HN 0.308 8.692 8.380 0.007 0.000 0.507 34 R N 0.889 121.389 120.500 -0.000 0.000 2.358 34 R HA 0.376 4.715 4.340 -0.001 0.000 0.309 34 R C -2.331 173.968 176.300 -0.001 0.000 1.026 34 R CA -2.936 53.163 56.100 -0.001 0.000 0.909 34 R CB 1.052 31.352 30.300 0.000 0.000 1.153 34 R HN -0.422 7.741 8.270 0.001 0.107 0.515 35 P HA -0.001 4.417 4.420 -0.004 0.000 0.261 35 P C -1.024 176.275 177.300 -0.002 0.000 1.203 35 P CA -0.068 63.031 63.100 -0.003 0.000 0.767 35 P CB 0.596 32.294 31.700 -0.003 0.000 0.785 36 E N 3.241 123.440 120.200 -0.001 0.000 2.200 36 E HA 0.079 4.428 4.350 -0.000 0.000 0.283 36 E C 0.031 176.631 176.600 -0.001 0.000 1.015 36 E CA -0.233 56.166 56.400 -0.001 0.000 0.819 36 E CB 0.848 30.548 29.700 0.000 0.000 1.081 36 E HN 0.086 8.445 8.360 -0.002 0.000 0.397 37 S N 5.165 120.864 115.700 -0.001 0.000 2.368 37 S HA -0.110 4.360 4.470 -0.001 0.000 0.225 37 S C 0.763 175.362 174.600 -0.001 0.000 1.030 37 S CA 1.558 59.758 58.200 -0.001 0.000 0.999 37 S CB 0.506 63.705 63.200 -0.001 0.000 0.844 37 S HN 0.390 8.699 8.310 -0.001 0.000 0.459 38 G N 0.769 109.569 108.800 -0.000 0.000 2.434 38 G HA2 0.159 4.119 3.960 -0.000 0.000 0.330 38 G HA3 0.159 4.119 3.960 0.000 0.000 0.330 38 G C -1.298 173.602 174.900 -0.000 0.000 1.155 38 G CA -0.937 44.163 45.100 -0.000 0.000 0.917 38 G HN -0.307 7.983 8.290 -0.000 0.000 0.493 39 S N 1.654 117.354 115.700 0.000 0.000 2.437 39 S HA -0.044 4.427 4.470 0.000 0.000 0.304 39 S C 0.067 174.668 174.600 0.001 0.000 1.167 39 S CA 0.357 58.557 58.200 0.000 0.000 1.106 39 S CB -0.206 62.994 63.200 0.000 0.000 1.099 39 S HN 0.127 8.437 8.310 -0.000 0.000 0.524 40 T N 4.528 119.083 114.554 0.002 0.000 2.874 40 T HA 0.131 4.482 4.350 0.003 0.000 0.281 40 T C -0.160 174.542 174.700 0.004 0.000 0.994 40 T CA -1.215 60.887 62.100 0.003 0.000 1.015 40 T CB 0.790 69.660 68.868 0.003 0.000 1.028 40 T HN -0.091 8.150 8.240 0.002 0.000 0.523 41 I N -2.188 118.385 120.570 0.004 0.000 2.241 41 I HA 0.310 4.483 4.170 0.006 0.000 0.294 41 I C -0.671 175.450 176.117 0.008 0.000 1.145 41 I CA -0.312 60.991 61.300 0.006 0.000 1.261 41 I CB -0.981 37.022 38.000 0.005 0.000 1.475 41 I HN 0.106 8.319 8.210 0.004 0.000 0.533 42 T N 6.148 120.708 114.554 0.009 0.000 2.906 42 T HA 0.288 4.647 4.350 0.015 0.000 0.295 42 T C -1.836 172.874 174.700 0.018 0.000 1.061 42 T CA -0.866 61.242 62.100 0.013 0.000 1.000 42 T CB 1.739 70.614 68.868 0.011 0.000 1.103 42 T HN 0.056 8.300 8.240 0.008 0.000 0.486 43 V N 5.666 125.597 119.914 0.027 0.000 2.735 43 V HA 0.661 4.798 4.120 0.029 0.000 0.310 43 V C -1.304 174.825 176.094 0.058 0.000 1.061 43 V CA -4.167 58.157 62.300 0.040 0.000 0.913 43 V CB 2.897 34.748 31.823 0.046 0.000 1.005 43 V HN 0.331 8.538 8.190 0.029 0.000 0.428 44 P HA 0.119 4.650 4.420 0.089 -0.058 0.222 44 P C -1.399 176.088 177.300 0.312 0.000 1.153 44 P CA 1.224 64.384 63.100 0.100 0.000 0.798 44 P CB 0.537 32.222 31.700 -0.025 0.000 0.796 45 H N -3.275 115.810 119.070 0.025 0.000 2.782 45 H HA 0.832 5.591 4.556 0.040 -0.179 0.347 45 H C -1.284 174.067 175.328 0.038 0.000 1.038 45 H CA -1.853 54.219 56.048 0.040 0.000 1.255 45 H CB 3.178 32.974 29.762 0.057 0.000 1.623 45 H HN -0.323 8.080 8.280 0.206 0.000 0.525 46 K N 0.327 120.771 120.400 0.072 0.000 2.533 46 K HA 0.646 5.168 4.320 0.064 -0.164 0.272 46 K C -1.840 174.778 176.600 0.031 0.000 0.985 46 K CA -2.263 54.054 56.287 0.050 0.000 0.876 46 K CB 4.237 36.761 32.500 0.040 0.000 1.452 46 K HN 0.133 8.384 8.250 0.002 0.000 0.439 47 I N 0.575 121.174 120.570 0.048 0.000 2.618 47 I HA 0.016 4.438 4.170 0.108 -0.187 0.284 47 I C 1.182 177.323 176.117 0.041 0.000 1.146 47 I CA -0.362 60.980 61.300 0.070 0.000 1.425 47 I CB -1.623 36.417 38.000 0.067 0.000 1.383 47 I HN 0.166 8.295 8.210 0.041 0.105 0.562 48 G N 6.881 115.703 108.800 0.036 0.000 2.828 48 G HA2 0.155 4.124 3.960 0.015 0.000 0.201 48 G HA3 0.155 4.117 3.960 0.003 0.000 0.201 48 G C -1.281 173.635 174.900 0.026 0.000 1.102 48 G CA 0.166 45.276 45.100 0.018 0.000 0.815 48 G HN 0.714 8.927 8.290 0.049 0.107 0.590 49 R N -0.030 120.492 120.500 0.036 0.000 2.807 49 R HA 0.277 4.638 4.340 0.036 0.000 0.276 49 R C -2.210 174.134 176.300 0.074 0.000 0.979 49 R CA -1.009 55.115 56.100 0.040 0.000 0.928 49 R CB 3.015 33.328 30.300 0.022 0.000 1.191 49 R HN -0.748 7.547 8.270 0.041 0.000 0.471 50 I N 2.065 122.679 120.570 0.072 0.000 2.498 50 I HA 0.220 4.639 4.170 0.137 -0.167 0.290 50 I C -0.503 175.656 176.117 0.070 0.000 1.032 50 I CA -1.928 59.431 61.300 0.097 0.000 1.073 50 I CB 3.509 41.564 38.000 0.092 0.000 1.251 50 I HN 0.186 8.427 8.210 0.053 0.000 0.426 51 I N 8.245 128.861 120.570 0.076 0.000 2.668 51 I HA -0.226 3.969 4.170 0.043 0.000 0.285 51 I C -0.483 175.665 176.117 0.053 0.000 1.168 51 I CA 0.495 61.829 61.300 0.057 0.000 1.424 51 I CB 0.548 38.584 38.000 0.060 0.000 1.377 51 I HN 0.488 8.645 8.210 0.101 0.113 0.560 52 D N 8.498 128.921 120.400 0.038 0.000 2.472 52 D HA -0.245 4.415 4.640 0.033 0.000 0.248 52 D C 0.960 177.280 176.300 0.033 0.000 1.174 52 D CA 1.952 55.971 54.000 0.032 0.000 0.883 52 D CB -0.041 40.773 40.800 0.024 0.000 1.149 52 D HN 0.275 8.665 8.370 0.033 0.000 0.488 53 G N 5.084 113.905 108.800 0.034 0.000 2.132 53 G HA2 -0.323 3.655 3.960 0.030 0.000 0.228 53 G HA3 -0.323 3.654 3.960 0.028 0.000 0.228 53 G C -0.004 174.923 174.900 0.044 0.000 1.000 53 G CA -0.028 45.092 45.100 0.033 0.000 0.693 53 G HN 0.144 8.455 8.290 0.035 0.000 0.515 54 S N 0.905 116.640 115.700 0.060 0.000 2.672 54 S HA 0.452 4.968 4.470 0.077 0.000 0.276 54 S C -0.657 173.996 174.600 0.088 0.000 1.207 54 S CA -1.919 56.331 58.200 0.084 0.000 1.002 54 S CB 0.771 64.042 63.200 0.117 0.000 0.998 54 S HN -0.697 7.648 8.310 0.059 0.000 0.542 55 P HA -0.071 4.407 4.420 0.097 0.000 0.223 55 P C -0.153 177.218 177.300 0.117 0.000 1.151 55 P CA 1.849 65.025 63.100 0.126 0.000 0.787 55 P CB -0.305 31.497 31.700 0.170 0.000 0.788 56 A N -1.686 121.213 122.820 0.131 0.000 1.845 56 A HA -0.262 4.057 4.320 -0.001 0.000 0.215 56 A C 2.325 179.931 177.584 0.037 0.000 1.195 56 A CA 2.522 54.598 52.037 0.065 0.000 0.616 56 A CB -0.711 18.360 19.000 0.119 0.000 0.832 56 A HN -0.236 7.969 8.150 0.167 0.045 0.443 57 D N 0.071 120.505 120.400 0.056 0.000 2.104 57 D HA -0.240 4.417 4.640 0.029 0.000 0.194 57 D C 2.389 178.707 176.300 0.030 0.000 0.994 57 D CA 2.791 56.814 54.000 0.038 0.000 0.830 57 D CB 0.041 40.867 40.800 0.044 0.000 0.959 57 D HN -0.375 8.043 8.370 0.079 0.000 0.452 58 R N -1.397 119.126 120.500 0.038 0.000 2.316 58 R HA -0.141 4.214 4.340 0.026 0.000 0.202 58 R C 1.535 177.854 176.300 0.032 0.000 1.029 58 R CA 1.819 57.939 56.100 0.033 0.000 1.018 58 R CB -0.336 29.988 30.300 0.039 0.000 0.888 58 R HN -0.366 7.934 8.270 0.050 0.000 0.471 59 C N 0.062 119.380 119.300 0.030 0.000 2.419 59 C HA -0.356 4.126 4.460 0.036 0.000 0.283 59 C C -0.376 174.618 174.990 0.007 0.000 1.373 59 C CA 1.846 60.875 59.018 0.019 0.000 1.781 59 C CB 0.615 28.351 27.740 -0.006 0.000 1.886 59 C HN -0.459 7.596 8.230 0.028 0.192 0.520 60 A N -3.371 119.452 122.820 0.005 0.000 2.826 60 A HA -0.408 3.914 4.320 0.003 0.000 0.274 60 A C -0.928 176.653 177.584 -0.006 0.000 1.443 60 A CA 1.704 53.742 52.037 0.002 0.000 0.833 60 A CB -2.161 16.842 19.000 0.006 0.000 1.023 60 A HN -0.088 7.919 8.150 0.009 0.148 0.600 61 K N -4.705 115.686 120.400 -0.015 0.000 2.494 61 K HA 0.027 4.337 4.320 -0.017 0.000 0.201 61 K C -0.669 175.912 176.600 -0.032 0.000 1.338 61 K CA 0.175 56.447 56.287 -0.024 0.000 0.935 61 K CB 1.261 33.742 32.500 -0.032 0.000 1.514 61 K HN -0.239 7.953 8.250 -0.018 0.047 0.490 62 L N 1.806 123.001 121.223 -0.048 0.000 2.260 62 L HA 0.160 4.668 4.340 -0.062 -0.206 0.289 62 L C -1.747 175.102 176.870 -0.035 0.000 1.057 62 L CA -0.568 54.232 54.840 -0.066 0.000 0.811 62 L CB 0.877 42.857 42.059 -0.131 0.000 1.184 62 L HN -0.035 8.164 8.230 -0.052 0.000 0.429 63 K N 5.070 125.457 120.400 -0.021 0.000 2.378 63 K HA 0.316 4.640 4.320 0.007 0.000 0.244 63 K C -1.250 175.354 176.600 0.007 0.000 1.039 63 K CA -3.002 53.285 56.287 -0.001 0.000 0.863 63 K CB 3.189 35.690 32.500 0.001 0.000 1.326 63 K HN 0.323 8.944 8.250 -0.025 -0.386 0.460 64 V N 0.287 120.211 119.914 0.017 0.000 2.493 64 V HA -0.509 3.741 4.120 0.029 -0.112 0.292 64 V C 0.926 177.029 176.094 0.014 0.000 1.016 64 V CA 2.104 64.417 62.300 0.021 0.000 1.097 64 V CB -1.261 30.575 31.823 0.023 0.000 0.947 64 V HN 0.226 8.425 8.190 0.016 0.000 0.479 65 G N 8.524 117.334 108.800 0.015 0.000 2.421 65 G HA2 -0.207 3.761 3.960 0.014 0.000 0.188 65 G HA3 -0.207 3.759 3.960 0.009 0.000 0.188 65 G C -0.828 174.079 174.900 0.012 0.000 1.001 65 G CA -0.190 44.918 45.100 0.012 0.000 0.693 65 G HN 0.283 8.585 8.290 0.020 0.000 0.479 66 D N 4.350 124.756 120.400 0.009 0.000 2.383 66 D HA 0.109 4.750 4.640 0.001 0.000 0.245 66 D C -0.216 176.094 176.300 0.016 0.000 1.263 66 D CA -0.445 53.556 54.000 0.003 0.000 0.936 66 D CB -1.284 39.506 40.800 -0.017 0.000 1.053 66 D HN -0.446 7.869 8.370 0.007 0.059 0.507 67 R N 3.707 124.219 120.500 0.021 0.000 2.486 67 R HA -0.279 4.262 4.340 0.052 -0.170 0.304 67 R C -0.130 176.191 176.300 0.036 0.000 0.913 67 R CA 1.417 57.538 56.100 0.035 0.000 1.124 67 R CB -0.617 29.699 30.300 0.026 0.000 0.891 67 R HN -0.226 8.021 8.270 0.015 0.032 0.410 68 I N 2.184 122.795 120.570 0.068 0.000 2.577 68 I HA -0.148 4.040 4.170 0.031 0.000 0.305 68 I C -1.234 174.922 176.117 0.065 0.000 0.986 68 I CA 0.024 61.365 61.300 0.069 0.000 1.189 68 I CB 1.364 39.437 38.000 0.122 0.000 1.355 68 I HN 0.132 8.403 8.210 0.101 0.000 0.476 69 L N 2.701 123.946 121.223 0.037 0.000 2.746 69 L HA 0.465 4.814 4.340 0.015 0.000 0.230 69 L C -1.845 175.031 176.870 0.010 0.000 1.034 69 L CA -0.066 54.784 54.840 0.017 0.000 0.922 69 L CB 4.230 46.292 42.059 0.005 0.000 1.496 69 L HN 0.677 8.922 8.230 0.024 0.000 0.498 70 A N -3.745 119.080 122.820 0.009 0.000 2.594 70 A HA 0.552 4.975 4.320 0.007 -0.099 0.291 70 A C -2.724 174.863 177.584 0.004 0.000 1.105 70 A CA -0.935 51.105 52.037 0.004 0.000 0.694 70 A CB 3.557 22.553 19.000 -0.007 0.000 1.291 70 A HN -0.318 7.836 8.150 0.007 0.000 0.410 71 V N -0.256 119.659 119.914 0.002 0.000 2.482 71 V HA 0.568 4.838 4.120 -0.024 -0.164 0.295 71 V C -0.034 176.049 176.094 -0.018 0.000 1.026 71 V CA -1.743 60.553 62.300 -0.006 0.000 0.856 71 V CB 2.741 34.578 31.823 0.024 0.000 1.001 71 V HN 0.299 8.490 8.190 0.002 0.000 0.424 72 N N 10.072 128.750 118.700 -0.036 0.000 2.686 72 N HA -0.414 4.302 4.740 -0.040 0.000 0.261 72 N C 0.231 175.729 175.510 -0.019 0.000 1.001 72 N CA 1.158 54.189 53.050 -0.031 0.000 0.764 72 N CB -1.768 36.704 38.487 -0.025 0.000 0.898 72 N HN 1.077 9.425 8.380 -0.054 0.000 0.544 73 G N -5.298 103.490 108.800 -0.020 0.000 2.196 73 G HA2 -0.572 3.379 3.960 -0.015 0.000 0.268 73 G HA3 -0.572 3.380 3.960 -0.012 0.000 0.268 73 G C -0.558 174.336 174.900 -0.011 0.000 0.975 73 G CA 0.407 45.499 45.100 -0.014 0.000 0.648 73 G HN 0.464 8.739 8.290 -0.026 0.000 0.538 74 Q N 1.208 121.002 119.800 -0.009 0.000 2.256 74 Q HA 0.144 4.479 4.340 -0.008 0.000 0.254 74 Q C -0.268 175.727 176.000 -0.008 0.000 0.916 74 Q CA -1.207 54.591 55.803 -0.007 0.000 0.932 74 Q CB 1.296 30.030 28.738 -0.006 0.000 1.207 74 Q HN -0.149 7.918 8.270 -0.010 0.198 0.426 75 S N 6.968 122.661 115.700 -0.011 0.000 2.686 75 S HA 0.014 4.475 4.470 -0.014 0.000 0.324 75 S C 0.910 175.495 174.600 -0.024 0.000 1.172 75 S CA 0.593 58.783 58.200 -0.016 0.000 1.127 75 S CB -0.449 62.741 63.200 -0.016 0.000 1.338 75 S HN 0.532 8.836 8.310 -0.011 0.000 0.547 76 I N 0.276 120.831 120.570 -0.026 0.000 3.387 76 I HA -0.189 3.960 4.170 -0.034 0.000 0.298 76 I C -0.546 175.503 176.117 -0.113 0.000 1.311 76 I CA 0.472 61.742 61.300 -0.050 0.000 1.318 76 I CB -1.026 36.965 38.000 -0.015 0.000 1.023 76 I HN -0.317 7.885 8.210 -0.013 0.000 0.540 77 I N 0.213 120.734 120.570 -0.082 0.000 2.054 77 I HA -0.304 3.796 4.170 -0.117 0.000 0.231 77 I C 0.638 176.709 176.117 -0.077 0.000 1.052 77 I CA 2.170 63.418 61.300 -0.085 0.000 1.320 77 I CB 0.003 37.972 38.000 -0.051 0.000 1.063 77 I HN -0.781 7.245 8.210 -0.054 0.152 0.393 78 N N -3.376 115.297 118.700 -0.046 0.000 2.494 78 N HA -0.123 4.597 4.740 -0.033 0.000 0.182 78 N C -0.090 175.405 175.510 -0.025 0.000 1.076 78 N CA 0.197 53.228 53.050 -0.032 0.000 0.908 78 N CB 0.579 39.054 38.487 -0.021 0.000 0.967 78 N HN 0.007 8.364 8.380 -0.038 0.000 0.449 79 M N 1.639 121.222 119.600 -0.028 0.000 2.249 79 M HA -0.090 4.385 4.480 -0.007 0.000 0.340 79 M C -2.064 174.238 176.300 0.004 0.000 1.166 79 M CA -0.401 54.892 55.300 -0.013 0.000 1.115 79 M CB 0.104 32.696 32.600 -0.013 0.000 1.606 79 M HN -0.312 7.897 8.290 -0.040 0.058 0.448 80 P HA 0.118 4.574 4.420 0.060 0.000 0.272 80 P C -0.489 176.865 177.300 0.091 0.000 1.230 80 P CA -0.747 62.385 63.100 0.053 0.000 0.788 80 P CB 1.062 32.787 31.700 0.040 0.000 0.949 81 H N 2.537 121.631 119.070 0.041 0.000 2.422 81 H HA -0.408 4.215 4.556 0.111 0.000 0.298 81 H C 1.654 177.007 175.328 0.042 0.000 1.098 81 H CA 4.459 60.548 56.048 0.068 0.000 1.315 81 H CB -0.061 29.743 29.762 0.070 0.000 1.382 81 H HN 0.480 8.893 8.280 0.221 0.000 0.523 82 A N -2.357 120.476 122.820 0.023 0.000 1.908 82 A HA -0.319 3.966 4.320 -0.058 0.000 0.218 82 A C 2.539 180.090 177.584 -0.056 0.000 1.181 82 A CA 3.272 55.291 52.037 -0.029 0.000 0.627 82 A CB -1.013 17.994 19.000 0.012 0.000 0.818 82 A HN 0.433 8.634 8.150 0.099 0.008 0.445 83 D N -0.562 119.818 120.400 -0.032 0.000 2.097 83 D HA -0.214 4.412 4.640 -0.023 0.000 0.197 83 D C 2.181 178.452 176.300 -0.047 0.000 0.984 83 D CA 3.626 57.610 54.000 -0.028 0.000 0.826 83 D CB -0.110 40.684 40.800 -0.011 0.000 0.973 83 D HN -0.607 7.640 8.370 -0.009 0.118 0.460 84 I N 0.098 120.627 120.570 -0.068 0.000 2.252 84 I HA -0.533 3.624 4.170 -0.022 0.000 0.245 84 I C 1.830 177.868 176.117 -0.132 0.000 1.102 84 I CA 4.346 65.606 61.300 -0.066 0.000 1.385 84 I CB 0.022 38.022 38.000 -0.000 0.000 1.064 84 I HN -0.581 7.594 8.210 -0.059 0.000 0.414 85 V N 0.510 120.267 119.914 -0.262 0.000 2.287 85 V HA -0.668 3.320 4.120 -0.221 0.000 0.248 85 V C 1.788 177.828 176.094 -0.090 0.000 1.053 85 V CA 5.144 67.311 62.300 -0.221 0.000 1.027 85 V CB -0.401 31.253 31.823 -0.281 0.000 0.646 85 V HN 0.421 8.289 8.190 -0.358 0.107 0.447 86 K N -0.742 119.619 120.400 -0.066 0.000 2.217 86 K HA -0.249 4.063 4.320 -0.014 0.000 0.202 86 K C 2.688 179.286 176.600 -0.005 0.000 1.051 86 K CA 3.116 59.389 56.287 -0.024 0.000 0.952 86 K CB -0.209 32.279 32.500 -0.021 0.000 0.736 86 K HN -0.334 7.801 8.250 -0.079 0.068 0.453 87 L N -0.477 120.740 121.223 -0.011 0.000 2.056 87 L HA -0.256 4.089 4.340 0.007 0.000 0.207 87 L C 2.195 179.077 176.870 0.019 0.000 1.078 87 L CA 3.491 58.333 54.840 0.003 0.000 0.749 87 L CB -0.311 41.746 42.059 -0.004 0.000 0.901 87 L HN 0.261 8.289 8.230 -0.027 0.186 0.433 88 I N -1.190 119.392 120.570 0.020 0.000 2.202 88 I HA -0.551 3.623 4.170 0.007 0.000 0.242 88 I C 1.744 177.960 176.117 0.165 0.000 1.091 88 I CA 4.006 65.337 61.300 0.052 0.000 1.368 88 I CB -0.231 37.789 38.000 0.033 0.000 1.058 88 I HN -0.321 7.887 8.210 -0.003 0.000 0.410 89 K N -0.930 119.544 120.400 0.122 0.000 2.097 89 K HA -0.344 4.089 4.320 0.187 0.000 0.206 89 K C 2.651 179.311 176.600 0.100 0.000 1.049 89 K CA 3.086 59.447 56.287 0.124 0.000 0.933 89 K CB -0.262 32.272 32.500 0.055 0.000 0.717 89 K HN -0.439 7.849 8.250 0.063 0.000 0.442 90 D N -0.455 119.986 120.400 0.067 0.000 2.178 90 D HA -0.212 4.454 4.640 0.043 0.000 0.201 90 D C 1.399 177.740 176.300 0.069 0.000 0.980 90 D CA 2.567 56.598 54.000 0.051 0.000 0.842 90 D CB -0.100 40.718 40.800 0.030 0.000 0.948 90 D HN 0.061 8.348 8.370 0.051 0.114 0.472 91 A N -3.251 119.626 122.820 0.094 0.000 2.172 91 A HA -0.207 4.154 4.320 0.068 0.000 0.216 91 A C 0.342 178.030 177.584 0.174 0.000 1.154 91 A CA 0.704 52.805 52.037 0.108 0.000 0.701 91 A CB -0.116 18.927 19.000 0.073 0.000 0.789 91 A HN -0.566 7.519 8.150 0.097 0.123 0.465 92 G N -1.898 107.013 108.800 0.186 0.000 2.846 92 G HA2 -0.509 3.571 3.960 0.077 0.000 0.317 92 G HA3 -0.509 3.500 3.960 0.083 0.000 0.317 92 G C 0.474 175.449 174.900 0.125 0.000 1.210 92 G CA 1.750 46.923 45.100 0.121 0.000 0.972 92 G HN -0.149 8.042 8.290 0.173 0.203 0.567 93 L N 1.950 123.247 121.223 0.123 0.000 2.575 93 L HA 0.125 4.359 4.340 -0.175 0.000 0.228 93 L C -0.744 176.306 176.870 0.300 0.000 1.075 93 L CA -0.024 54.863 54.840 0.079 0.000 0.867 93 L CB 0.512 42.599 42.059 0.046 0.000 1.097 93 L HN -0.357 7.943 8.230 0.116 0.000 0.485 94 S N -1.181 114.662 115.700 0.239 0.000 2.498 94 S HA 0.671 5.338 4.470 -0.060 -0.234 0.317 94 S C -0.877 173.725 174.600 0.004 0.000 1.090 94 S CA -1.062 57.158 58.200 0.034 0.000 1.089 94 S CB 1.918 65.079 63.200 -0.064 0.000 0.997 94 S HN -0.631 7.795 8.310 0.193 0.000 0.470 95 V N 4.915 124.730 119.914 -0.164 0.000 2.823 95 V HA 0.366 4.515 4.120 -0.146 -0.116 0.312 95 V C -2.226 173.708 176.094 -0.268 0.000 1.072 95 V CA -2.978 59.163 62.300 -0.265 0.000 0.937 95 V CB 4.051 35.514 31.823 -0.600 0.000 1.013 95 V HN 0.683 8.741 8.190 -0.220 0.000 0.430 96 T N 8.617 123.056 114.554 -0.191 0.000 2.791 96 T HA 0.454 4.879 4.350 -0.179 -0.183 0.288 96 T C -0.982 173.627 174.700 -0.152 0.000 0.999 96 T CA -1.222 60.784 62.100 -0.158 0.000 0.952 96 T CB 0.904 69.714 68.868 -0.097 0.000 0.938 96 T HN 0.727 9.268 8.240 -0.148 -0.391 0.444 97 L N 7.488 128.601 121.223 -0.184 0.000 2.255 97 L HA 0.365 4.639 4.340 -0.110 0.000 0.289 97 L C -1.320 175.490 176.870 -0.101 0.000 1.046 97 L CA -1.008 53.739 54.840 -0.154 0.000 0.816 97 L CB 0.715 42.627 42.059 -0.244 0.000 1.197 97 L HN 1.029 9.030 8.230 -0.204 0.106 0.427 98 R N 6.304 126.768 120.500 -0.061 0.000 2.242 98 R HA 0.503 5.044 4.340 -0.046 -0.229 0.334 98 R C -0.910 175.372 176.300 -0.030 0.000 1.071 98 R CA -0.437 55.638 56.100 -0.041 0.000 0.922 98 R CB 0.597 30.881 30.300 -0.027 0.000 1.023 98 R HN 0.489 8.729 8.270 -0.050 0.000 0.458 99 I N 0.478 121.028 120.570 -0.034 0.000 3.023 99 I HA 0.574 4.809 4.170 -0.009 -0.071 0.312 99 I C -2.017 174.091 176.117 -0.015 0.000 1.056 99 I CA -2.500 58.786 61.300 -0.023 0.000 1.033 99 I CB 3.827 41.804 38.000 -0.037 0.000 1.233 99 I HN 0.058 8.244 8.210 -0.039 0.000 0.462 100 I N 0.826 121.392 120.570 -0.007 0.000 2.330 100 I HA 0.560 4.853 4.170 -0.007 -0.127 0.289 100 I C -1.488 174.625 176.117 -0.007 0.000 1.001 100 I CA -2.535 58.761 61.300 -0.005 0.000 1.193 100 I CB 1.063 39.063 38.000 0.000 0.000 1.345 100 I HN -0.283 7.926 8.210 -0.002 0.000 0.461 101 P HA 0.081 4.496 4.420 -0.009 0.000 0.297 101 P C -1.431 175.866 177.300 -0.005 0.000 1.303 101 P CA -0.757 62.338 63.100 -0.008 0.000 0.753 101 P CB 0.637 32.331 31.700 -0.010 0.000 1.281 102 Q N -3.636 116.161 119.800 -0.004 0.000 2.534 102 Q HA 0.167 4.505 4.340 -0.002 0.000 0.290 102 Q C -1.470 174.529 176.000 -0.002 0.000 0.991 102 Q CA -0.447 55.355 55.803 -0.002 0.000 0.783 102 Q CB 1.342 30.079 28.738 -0.001 0.000 1.470 102 Q HN -0.053 8.214 8.270 -0.005 0.000 0.406 103 E N -0.920 119.279 120.200 -0.002 0.000 2.641 103 E HA 0.054 4.403 4.350 -0.002 0.000 0.224 103 E C -0.532 176.068 176.600 -0.001 0.000 0.951 103 E CA 0.252 56.651 56.400 -0.001 0.000 1.102 103 E CB 0.585 30.284 29.700 -0.002 0.000 1.091 103 E HN 0.578 8.938 8.360 -0.001 0.000 0.507 104 E N -0.397 119.803 120.200 -0.000 0.000 2.501 104 E HA 0.017 4.367 4.350 0.000 0.000 0.201 104 E C -0.419 176.182 176.600 0.001 0.000 1.016 104 E CA -0.171 56.229 56.400 0.000 0.000 0.920 104 E CB 0.193 29.894 29.700 0.000 0.000 1.023 104 E HN -0.070 8.289 8.360 -0.000 0.000 0.474 105 L N 1.855 123.078 121.223 0.001 0.000 2.397 105 L HA 0.027 4.368 4.340 0.002 0.000 0.271 105 L C -0.121 176.750 176.870 0.001 0.000 1.148 105 L CA 0.742 55.583 54.840 0.001 0.000 0.825 105 L CB -0.126 41.934 42.059 0.001 0.000 1.117 105 L HN -0.392 7.761 8.230 0.000 0.077 0.456 106 N N 0.960 119.660 118.700 0.001 0.000 2.853 106 N HA 0.076 4.817 4.740 0.001 0.000 0.258 106 N C -1.687 173.824 175.510 0.002 0.000 1.444 106 N CA -1.231 51.819 53.050 0.001 0.000 0.837 106 N CB 2.024 40.511 38.487 0.001 0.000 1.489 106 N HN -0.154 8.227 8.380 0.002 0.000 0.529 107 S N 1.018 116.718 115.700 0.002 0.000 2.714 107 S HA 0.094 4.565 4.470 0.002 0.000 0.318 107 S C -0.748 173.853 174.600 0.002 0.000 1.219 107 S CA -0.357 57.844 58.200 0.002 0.000 1.175 107 S CB -0.076 63.126 63.200 0.002 0.000 0.961 107 S HN -0.004 8.307 8.310 0.001 0.000 0.518 108 P HA -0.136 4.286 4.420 0.002 0.000 0.214 108 P C 0.014 177.316 177.300 0.002 0.000 1.162 108 P CA 0.596 63.697 63.100 0.002 0.000 0.874 108 P CB 0.428 32.130 31.700 0.003 0.000 0.784 109 S N -1.636 114.065 115.700 0.002 0.000 3.573 109 S HA -0.244 4.227 4.470 0.002 0.000 0.659 109 S C -0.523 174.078 174.600 0.002 0.000 2.275 109 S CA 0.991 59.192 58.200 0.002 0.000 2.423 109 S CB 0.179 63.380 63.200 0.002 0.000 0.325 109 S HN -0.243 8.068 8.310 0.003 0.000 1.663 110 G N -0.885 107.916 108.800 0.002 0.000 2.336 110 G HA2 -0.018 3.943 3.960 0.002 0.000 0.300 110 G HA3 -0.018 3.944 3.960 0.002 0.000 0.300 110 G C -2.882 172.019 174.900 0.002 0.000 1.375 110 G CA -0.132 44.969 45.100 0.002 0.000 0.885 110 G HN 0.077 8.368 8.290 0.002 0.000 0.599 111 P HA 0.220 4.641 4.420 0.002 0.000 0.225 111 P C -1.527 175.774 177.300 0.002 0.000 1.768 111 P CA 0.067 63.168 63.100 0.002 0.000 0.943 111 P CB -1.195 30.505 31.700 0.001 0.000 1.936 112 S N 0.436 116.137 115.700 0.002 0.000 2.727 112 S HA 0.201 4.672 4.470 0.002 0.000 0.278 112 S C -1.210 173.392 174.600 0.002 0.000 1.186 112 S CA -0.477 57.724 58.200 0.002 0.000 0.836 112 S CB 1.026 64.228 63.200 0.002 0.000 1.186 112 S HN -0.384 7.860 8.310 0.002 0.068 0.499 113 S N -0.014 115.688 115.700 0.003 0.000 2.977 113 S HA 0.256 4.728 4.470 0.003 0.000 0.250 113 S C 0.695 175.298 174.600 0.004 0.000 1.005 113 S CA -0.563 57.639 58.200 0.003 0.000 1.081 113 S CB 0.459 63.661 63.200 0.003 0.000 1.018 113 S HN 0.055 8.366 8.310 0.003 0.000 0.539 114 G N 0.000 108.802 108.800 0.004 0.000 5.446 114 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 114 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 114 G CA 0.000 45.103 45.100 0.005 0.000 0.502 114 G HN 0.000 8.292 8.290 0.004 0.000 0.925