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 2ede_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPTS APKDLTVITR EGKPRAVIVS WQPPLEANGK ITAYILFYTL DATA SEQUENCE DKNIPIDDWI METISGDRLT HQIMDLNLDT MYYFRIQARN SKGVGPLSDP DATA SEQUENCE ILFRTLKVSG 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 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 3.305 119.004 115.700 -0.002 0.000 3.170 2 S HA 0.221 4.690 4.470 -0.003 0.000 0.257 2 S C -0.423 174.174 174.600 -0.004 0.000 1.284 2 S CA -0.347 57.852 58.200 -0.003 0.000 0.973 2 S CB 0.037 63.235 63.200 -0.003 0.000 1.330 2 S HN -0.039 8.269 8.310 -0.002 0.000 0.493 3 S N 3.037 118.734 115.700 -0.004 0.000 2.596 3 S HA 0.169 4.636 4.470 -0.005 0.000 0.248 3 S C 0.426 175.023 174.600 -0.005 0.000 1.162 3 S CA -0.214 57.983 58.200 -0.004 0.000 1.185 3 S CB 0.338 63.536 63.200 -0.004 0.000 0.833 3 S HN 0.056 8.364 8.310 -0.003 0.000 0.472 4 G N 0.553 109.350 108.800 -0.005 0.000 4.084 4 G HA2 0.178 4.135 3.960 -0.005 0.000 0.293 4 G HA3 0.178 4.136 3.960 -0.004 0.000 0.293 4 G C -0.755 174.141 174.900 -0.006 0.000 1.303 4 G CA -0.419 44.678 45.100 -0.005 0.000 1.289 4 G HN -0.263 7.932 8.290 -0.004 0.092 0.609 5 S N 2.196 117.891 115.700 -0.007 0.000 2.485 5 S HA 0.094 4.559 4.470 -0.009 0.000 0.312 5 S C -0.206 174.389 174.600 -0.009 0.000 1.102 5 S CA 0.338 58.533 58.200 -0.008 0.000 1.066 5 S CB 0.062 63.257 63.200 -0.009 0.000 1.102 5 S HN -0.485 7.743 8.310 -0.007 0.079 0.519 6 S N 5.261 120.955 115.700 -0.009 0.000 2.541 6 S HA 0.205 4.669 4.470 -0.011 0.000 0.219 6 S C -0.660 173.933 174.600 -0.012 0.000 1.025 6 S CA 0.314 58.508 58.200 -0.010 0.000 0.917 6 S CB 1.723 64.918 63.200 -0.008 0.000 0.859 6 S HN -0.069 8.235 8.310 -0.009 0.000 0.584 7 G N 1.064 109.858 108.800 -0.011 0.000 2.603 7 G HA2 -0.166 4.060 3.960 -0.015 0.000 0.686 7 G HA3 -0.166 3.785 3.960 -0.014 0.000 0.686 7 G C -3.174 171.722 174.900 -0.008 0.000 1.286 7 G CA -0.980 44.113 45.100 -0.012 0.000 0.871 7 G HN -0.206 8.078 8.290 -0.009 0.000 0.568 8 P HA 0.080 4.714 4.420 0.009 -0.209 0.271 8 P C -0.460 176.841 177.300 0.001 0.000 1.218 8 P CA -0.276 62.828 63.100 0.005 0.000 0.780 8 P CB 0.915 32.626 31.700 0.017 0.000 0.901 9 T N -3.643 110.914 114.554 0.004 0.000 3.266 9 T HA 0.217 4.560 4.350 -0.011 0.000 0.278 9 T C -1.230 173.470 174.700 0.001 0.000 1.010 9 T CA -1.112 60.986 62.100 -0.003 0.000 0.909 9 T CB -0.317 68.548 68.868 -0.005 0.000 1.122 9 T HN -0.098 8.148 8.240 0.010 0.000 0.536 10 S N -0.291 115.416 115.700 0.011 0.000 2.541 10 S HA 0.131 4.605 4.470 0.007 0.000 0.271 10 S C -1.717 172.901 174.600 0.029 0.000 1.133 10 S CA -1.692 56.518 58.200 0.018 0.000 0.876 10 S CB 2.572 65.788 63.200 0.027 0.000 1.105 10 S HN -0.810 7.441 8.310 0.017 0.069 0.470 11 A N 0.828 123.661 122.820 0.022 0.000 2.279 11 A HA 0.388 4.727 4.320 0.031 0.000 0.303 11 A C -1.562 176.052 177.584 0.051 0.000 1.108 11 A CA -2.562 49.491 52.037 0.027 0.000 0.830 11 A CB 0.095 19.096 19.000 0.003 0.000 1.106 11 A HN 0.170 8.328 8.150 0.014 0.000 0.493 12 P HA 0.072 4.614 4.420 0.114 -0.053 0.273 12 P C -1.349 175.999 177.300 0.079 0.000 1.250 12 P CA -0.507 62.643 63.100 0.083 0.000 0.793 12 P CB 1.276 33.000 31.700 0.040 0.000 1.011 13 K N -4.002 116.459 120.400 0.102 0.000 2.261 13 K HA 0.178 4.542 4.320 0.074 0.000 0.242 13 K C -1.244 175.414 176.600 0.097 0.000 1.083 13 K CA -1.720 54.617 56.287 0.083 0.000 0.880 13 K CB 1.937 34.473 32.500 0.060 0.000 1.353 13 K HN -0.443 7.880 8.250 0.122 0.000 0.486 14 D N -3.880 116.558 120.400 0.064 0.000 2.911 14 D HA -0.342 4.315 4.640 0.028 0.000 0.227 14 D C -1.861 174.476 176.300 0.062 0.000 1.164 14 D CA 1.060 55.086 54.000 0.044 0.000 0.782 14 D CB -0.542 40.269 40.800 0.018 0.000 1.094 14 D HN 0.348 8.750 8.370 0.053 0.000 0.425 15 L N -1.170 120.105 121.223 0.087 0.000 2.623 15 L HA 0.098 4.765 4.340 0.159 -0.232 0.281 15 L C -0.241 176.630 176.870 0.002 0.000 1.150 15 L CA 0.616 55.510 54.840 0.090 0.000 0.965 15 L CB -0.428 41.688 42.059 0.095 0.000 1.303 15 L HN -0.306 7.937 8.230 0.083 0.037 0.467 16 T N 9.454 123.976 114.554 -0.054 0.000 2.863 16 T HA 0.261 4.537 4.350 -0.123 0.000 0.285 16 T C -2.183 172.330 174.700 -0.312 0.000 1.009 16 T CA -0.872 61.143 62.100 -0.141 0.000 0.989 16 T CB 2.687 71.497 68.868 -0.097 0.000 1.004 16 T HN 0.781 9.010 8.240 -0.018 0.000 0.455 17 V N 5.228 124.839 119.914 -0.506 0.000 2.444 17 V HA 0.237 4.073 4.120 -0.707 -0.141 0.294 17 V C -0.983 174.550 176.094 -0.936 0.000 1.022 17 V CA -1.058 60.702 62.300 -0.900 0.000 0.850 17 V CB 1.425 32.304 31.823 -1.573 0.000 0.992 17 V HN 0.303 8.258 8.190 -0.391 0.000 0.426 18 I N 1.652 121.878 120.570 -0.574 0.000 2.608 18 I HA 0.491 4.576 4.170 -0.142 0.000 0.295 18 I C -1.395 174.654 176.117 -0.115 0.000 1.049 18 I CA -2.208 58.941 61.300 -0.251 0.000 1.063 18 I CB 3.711 41.648 38.000 -0.106 0.000 1.248 18 I HN -0.357 7.570 8.210 -0.472 0.000 0.424 19 T N 6.228 120.863 114.554 0.136 0.000 2.799 19 T HA -0.139 4.441 4.350 0.120 -0.158 0.296 19 T C 0.404 175.134 174.700 0.050 0.000 0.947 19 T CA 0.026 62.214 62.100 0.147 0.000 1.141 19 T CB 0.248 69.253 68.868 0.228 0.000 0.891 19 T HN 0.323 8.732 8.240 0.282 0.000 0.533 20 R N 6.809 127.316 120.500 0.013 0.000 2.758 20 R HA -0.278 4.049 4.340 -0.023 0.000 0.263 20 R C 1.338 177.641 176.300 0.006 0.000 1.010 20 R CA 1.252 57.347 56.100 -0.008 0.000 1.114 20 R CB 0.709 30.995 30.300 -0.022 0.000 0.985 20 R HN 0.284 8.437 8.270 0.009 0.122 0.439 21 E N 2.906 123.104 120.200 -0.003 0.000 2.230 21 E HA -0.121 4.235 4.350 0.009 0.000 0.192 21 E C 0.879 177.479 176.600 -0.001 0.000 0.987 21 E CA 2.035 58.435 56.400 0.001 0.000 0.841 21 E CB -0.273 29.425 29.700 -0.004 0.000 0.783 21 E HN 0.323 8.675 8.360 -0.013 0.000 0.481 22 G N -0.382 108.414 108.800 -0.006 0.000 2.603 22 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.214 22 G HA3 -0.179 3.774 3.960 -0.011 0.000 0.214 22 G C -0.939 173.959 174.900 -0.003 0.000 1.140 22 G CA 0.205 45.301 45.100 -0.007 0.000 0.800 22 G HN 0.098 8.382 8.290 -0.011 0.000 0.533 23 K N -1.512 118.887 120.400 -0.001 0.000 2.553 23 K HA 0.330 4.653 4.320 0.005 0.000 0.250 23 K C -1.889 174.720 176.600 0.015 0.000 0.953 23 K CA -2.758 53.531 56.287 0.003 0.000 0.800 23 K CB 1.874 34.371 32.500 -0.005 0.000 1.243 23 K HN -0.771 7.448 8.250 -0.003 0.029 0.435 24 P HA 0.143 4.595 4.420 0.053 0.000 0.215 24 P C 0.640 177.973 177.300 0.056 0.000 1.157 24 P CA 1.437 64.563 63.100 0.043 0.000 0.859 24 P CB 0.922 32.642 31.700 0.035 0.000 0.786 25 R N -3.273 117.250 120.500 0.039 0.000 2.293 25 R HA -0.259 4.117 4.340 0.060 0.000 0.219 25 R C -0.482 175.829 176.300 0.019 0.000 1.091 25 R CA 1.372 57.495 56.100 0.038 0.000 1.004 25 R CB -0.478 29.836 30.300 0.024 0.000 0.865 25 R HN 0.122 8.409 8.270 0.029 0.000 0.469 26 A N -2.969 119.857 122.820 0.012 0.000 2.303 26 A HA 0.847 5.404 4.320 -0.043 -0.263 0.317 26 A C -1.154 176.425 177.584 -0.009 0.000 1.149 26 A CA -2.257 49.768 52.037 -0.020 0.000 0.822 26 A CB 2.735 21.715 19.000 -0.033 0.000 1.131 26 A HN -0.960 7.002 8.150 0.019 0.199 0.493 27 V N -3.006 116.876 119.914 -0.054 0.000 2.971 27 V HA 0.837 5.072 4.120 -0.067 -0.156 0.309 27 V C -1.904 174.102 176.094 -0.146 0.000 1.130 27 V CA -2.090 60.155 62.300 -0.090 0.000 0.964 27 V CB 4.186 35.950 31.823 -0.098 0.000 1.029 27 V HN -0.299 7.840 8.190 -0.085 0.000 0.427 28 I N 2.846 123.312 120.570 -0.173 0.000 2.347 28 I HA 0.229 4.434 4.170 -0.134 -0.116 0.283 28 I C -0.575 175.429 176.117 -0.190 0.000 1.058 28 I CA -2.587 58.619 61.300 -0.158 0.000 1.202 28 I CB -1.247 36.672 38.000 -0.135 0.000 1.386 28 I HN 0.677 8.778 8.210 -0.182 0.000 0.475 29 V N 9.934 129.777 119.914 -0.117 0.000 2.356 29 V HA 0.214 4.416 4.120 -0.269 -0.244 0.258 29 V C -0.284 175.882 176.094 0.120 0.000 1.065 29 V CA -0.619 61.636 62.300 -0.076 0.000 0.935 29 V CB -0.557 31.264 31.823 -0.004 0.000 1.061 29 V HN 0.638 8.799 8.190 -0.048 0.000 0.484 30 S N 7.157 122.838 115.700 -0.032 0.000 2.578 30 S HA 0.744 5.095 4.470 -0.418 -0.131 0.283 30 S C -0.825 173.806 174.600 0.053 0.000 1.195 30 S CA -1.223 56.883 58.200 -0.156 0.000 1.050 30 S CB 2.362 65.436 63.200 -0.209 0.000 1.012 30 S HN 0.455 8.700 8.310 -0.109 0.000 0.511 31 W N -1.080 120.141 121.300 -0.132 0.000 3.003 31 W HA 0.472 5.226 4.660 -0.104 -0.156 0.362 31 W C -2.585 173.846 176.519 -0.147 0.000 1.213 31 W CA -1.381 55.884 57.345 -0.134 0.000 1.157 31 W CB 1.453 30.823 29.460 -0.150 0.000 1.493 31 W HN 0.679 8.360 8.180 -0.832 0.000 0.589 32 Q N -1.934 117.956 119.800 0.150 0.000 2.451 32 Q HA 0.531 4.823 4.340 -0.081 0.000 0.281 32 Q C -2.321 173.761 176.000 0.136 0.000 1.099 32 Q CA -3.785 52.044 55.803 0.043 0.000 0.806 32 Q CB 2.995 31.748 28.738 0.025 0.000 1.419 32 Q HN 0.734 9.086 8.270 0.269 0.080 0.427 33 P HA 0.200 4.797 4.420 0.296 0.000 0.271 33 P C -2.236 175.155 177.300 0.152 0.000 1.216 33 P CA -1.459 61.759 63.100 0.196 0.000 0.771 33 P CB -0.375 31.442 31.700 0.195 0.000 0.864 34 P HA -0.053 4.423 4.420 0.093 0.000 0.273 34 P C -0.114 177.239 177.300 0.087 0.000 1.250 34 P CA -0.689 62.479 63.100 0.113 0.000 0.793 34 P CB 1.000 32.768 31.700 0.114 0.000 1.011 35 L N -2.008 119.252 121.223 0.062 0.000 2.168 35 L HA 0.108 4.478 4.340 0.050 0.000 0.203 35 L C 1.957 178.851 176.870 0.041 0.000 1.078 35 L CA 1.387 56.255 54.840 0.047 0.000 0.780 35 L CB 0.090 42.170 42.059 0.036 0.000 0.939 35 L HN 0.371 8.635 8.230 0.057 0.000 0.451 36 E N -1.536 118.687 120.200 0.037 0.000 2.416 36 E HA -0.122 4.242 4.350 0.024 0.000 0.189 36 E C 0.524 177.143 176.600 0.032 0.000 1.091 36 E CA 0.011 56.428 56.400 0.028 0.000 0.889 36 E CB -0.834 28.878 29.700 0.021 0.000 1.015 36 E HN -0.624 7.759 8.360 0.039 0.000 0.479 37 A N -0.838 122.010 122.820 0.047 0.000 2.104 37 A HA -0.273 4.079 4.320 0.054 0.000 0.223 37 A C -0.047 177.553 177.584 0.026 0.000 1.164 37 A CA 1.730 53.796 52.037 0.049 0.000 0.659 37 A CB -0.337 18.706 19.000 0.071 0.000 0.808 37 A HN -0.074 7.984 8.150 0.055 0.125 0.465 38 N N -3.958 114.755 118.700 0.022 0.000 2.721 38 N HA -0.350 4.398 4.740 0.012 0.000 0.249 38 N C -1.432 174.083 175.510 0.009 0.000 1.072 38 N CA 1.080 54.137 53.050 0.012 0.000 0.710 38 N CB -1.291 37.200 38.487 0.007 0.000 0.993 38 N HN 0.134 8.468 8.380 0.026 0.062 0.547 39 G N -6.177 102.631 108.800 0.013 0.000 2.801 39 G HA2 -0.231 3.735 3.960 0.010 0.000 0.648 39 G HA3 -0.231 3.729 3.960 0.001 0.000 0.648 39 G C -2.323 172.581 174.900 0.008 0.000 1.415 39 G CA -0.705 44.400 45.100 0.008 0.000 0.887 39 G HN -0.538 7.748 8.290 0.021 0.016 0.627 40 K N 4.084 124.492 120.400 0.013 0.000 2.579 40 K HA -0.237 4.106 4.320 0.038 0.000 0.277 40 K C -0.643 175.947 176.600 -0.017 0.000 0.985 40 K CA 0.887 57.184 56.287 0.016 0.000 1.088 40 K CB 0.405 32.915 32.500 0.016 0.000 0.836 40 K HN 0.058 8.316 8.250 0.013 0.000 0.487 41 I N 3.387 123.939 120.570 -0.030 0.000 2.496 41 I HA 0.004 4.069 4.170 -0.175 0.000 0.285 41 I C 0.923 176.927 176.117 -0.189 0.000 1.080 41 I CA -1.603 59.586 61.300 -0.185 0.000 1.404 41 I CB -0.803 36.938 38.000 -0.431 0.000 1.403 41 I HN 0.432 8.662 8.210 0.034 0.000 0.539 42 T N 3.961 118.401 114.554 -0.189 0.000 3.037 42 T HA 0.060 4.368 4.350 -0.070 0.000 0.252 42 T C -0.656 173.965 174.700 -0.132 0.000 1.073 42 T CA 0.772 62.804 62.100 -0.114 0.000 1.091 42 T CB 1.399 70.226 68.868 -0.068 0.000 0.935 42 T HN 0.256 8.379 8.240 -0.195 0.000 0.488 43 A N 0.121 122.793 122.820 -0.246 0.000 2.574 43 A HA 0.428 4.918 4.320 -0.067 -0.210 0.297 43 A C -3.069 174.330 177.584 -0.309 0.000 1.062 43 A CA -0.272 51.663 52.037 -0.171 0.000 0.686 43 A CB 2.928 21.889 19.000 -0.065 0.000 1.285 43 A HN -0.271 7.679 8.150 -0.332 0.000 0.403 44 Y N -0.987 119.362 120.300 0.082 0.000 2.326 44 Y HA 0.294 4.851 4.550 0.012 0.000 0.331 44 Y C -1.208 174.651 175.900 -0.069 0.000 0.962 44 Y CA -1.086 57.031 58.100 0.029 0.000 1.167 44 Y CB 2.278 40.820 38.460 0.136 0.000 1.148 44 Y HN 0.693 8.954 8.280 0.173 0.123 0.463 45 I N 3.500 124.112 120.570 0.070 0.000 2.312 45 I HA 0.297 4.579 4.170 -0.156 -0.205 0.290 45 I C -1.341 174.726 176.117 -0.083 0.000 1.008 45 I CA -0.856 60.410 61.300 -0.058 0.000 1.226 45 I CB 0.698 38.719 38.000 0.035 0.000 1.371 45 I HN 0.131 8.414 8.210 0.122 0.000 0.468 46 L N 7.629 128.647 121.223 -0.342 0.000 2.334 46 L HA 0.482 4.857 4.340 0.057 0.000 0.275 46 L C -2.470 174.240 176.870 -0.268 0.000 1.036 46 L CA -1.201 53.523 54.840 -0.195 0.000 0.807 46 L CB 3.601 45.459 42.059 -0.335 0.000 1.231 46 L HN 0.811 8.697 8.230 -0.408 0.099 0.438 47 F N 1.676 121.705 119.950 0.132 0.000 2.556 47 F HA 0.812 5.659 4.527 0.163 -0.221 0.314 47 F C -1.205 174.842 175.800 0.412 0.000 1.106 47 F CA -2.331 55.812 58.000 0.239 0.000 0.911 47 F CB 3.282 42.405 39.000 0.205 0.000 1.190 47 F HN 0.592 9.131 8.300 0.584 0.111 0.448 48 Y N -2.753 117.727 120.300 0.300 0.000 2.513 48 Y HA 0.896 5.616 4.550 0.024 -0.156 0.340 48 Y C -2.025 173.809 175.900 -0.110 0.000 1.055 48 Y CA -2.361 55.742 58.100 0.005 0.000 1.020 48 Y CB 3.319 41.636 38.460 -0.237 0.000 1.301 48 Y HN 0.111 8.364 8.280 -0.045 0.000 0.453 49 T N 0.996 115.387 114.554 -0.270 0.000 3.087 49 T HA 0.276 4.514 4.350 -0.187 0.000 0.351 49 T C -0.494 174.012 174.700 -0.324 0.000 1.520 49 T CA -1.888 59.977 62.100 -0.391 0.000 1.111 49 T CB 2.268 70.584 68.868 -0.921 0.000 1.353 49 T HN -0.087 8.015 8.240 -0.230 0.000 0.481 50 L N -0.677 120.398 121.223 -0.246 0.000 2.313 50 L HA 0.401 4.364 4.340 -0.875 -0.148 0.214 50 L C -1.493 175.078 176.870 -0.499 0.000 1.119 50 L CA 1.022 55.491 54.840 -0.618 0.000 0.809 50 L CB 0.651 42.270 42.059 -0.732 0.000 0.933 50 L HN 0.532 8.714 8.230 -0.079 0.000 0.449 51 D N -1.337 118.884 120.400 -0.298 0.000 2.308 51 D HA 0.264 4.899 4.640 -0.008 0.000 0.242 51 D C 0.152 176.409 176.300 -0.073 0.000 1.059 51 D CA -0.311 53.626 54.000 -0.106 0.000 0.830 51 D CB 2.503 43.246 40.800 -0.094 0.000 1.161 51 D HN -0.836 7.305 8.370 -0.331 0.031 0.494 52 K N 4.203 124.710 120.400 0.178 0.000 2.323 52 K HA -0.047 4.383 4.320 0.184 0.000 0.197 52 K C 0.633 177.374 176.600 0.236 0.000 1.043 52 K CA 2.086 58.482 56.287 0.181 0.000 0.997 52 K CB -0.083 32.388 32.500 -0.050 0.000 0.807 52 K HN 0.390 8.817 8.250 0.295 0.000 0.497 53 N N 0.939 119.722 118.700 0.138 0.000 2.334 53 N HA -0.206 4.592 4.740 0.096 0.000 0.187 53 N C 0.011 175.610 175.510 0.149 0.000 1.016 53 N CA 2.041 55.158 53.050 0.112 0.000 0.879 53 N CB -0.319 38.208 38.487 0.067 0.000 0.965 53 N HN 0.267 8.713 8.380 0.111 0.000 0.438 54 I N -5.642 115.061 120.570 0.222 0.000 2.713 54 I HA 0.407 4.680 4.170 0.171 0.000 0.300 54 I C -1.966 174.403 176.117 0.420 0.000 1.009 54 I CA -3.145 58.317 61.300 0.271 0.000 1.305 54 I CB -0.320 37.826 38.000 0.243 0.000 1.430 54 I HN -0.906 7.374 8.210 0.206 0.054 0.546 55 P HA 0.205 4.601 4.420 -0.040 0.000 0.271 55 P C 0.264 177.444 177.300 -0.200 0.000 1.216 55 P CA -0.572 62.540 63.100 0.019 0.000 0.771 55 P CB 1.008 32.706 31.700 -0.004 0.000 0.864 56 I N 2.416 122.562 120.570 -0.707 0.000 2.358 56 I HA -0.469 1.992 4.170 -2.847 0.000 0.257 56 I C -0.034 175.787 176.117 -0.493 0.000 1.123 56 I CA 2.200 62.734 61.300 -1.276 0.000 1.393 56 I CB -0.125 37.276 38.000 -0.998 0.000 1.073 56 I HN 0.421 8.298 8.210 -0.555 0.000 0.437 57 D N -1.781 118.500 120.400 -0.198 0.000 2.097 57 D HA -0.146 4.511 4.640 0.028 0.000 0.197 57 D C 1.403 177.777 176.300 0.123 0.000 0.984 57 D CA 2.756 56.754 54.000 -0.004 0.000 0.826 57 D CB -0.465 40.327 40.800 -0.013 0.000 0.973 57 D HN -0.246 7.939 8.370 -0.216 0.055 0.460 58 D N -2.384 118.119 120.400 0.173 0.000 2.265 58 D HA -0.179 4.543 4.640 0.137 0.000 0.208 58 D C 0.766 177.252 176.300 0.310 0.000 0.977 58 D CA 1.392 55.523 54.000 0.218 0.000 0.871 58 D CB 0.335 41.263 40.800 0.214 0.000 0.925 58 D HN -0.226 8.141 8.370 0.132 0.083 0.485 59 W N -2.963 118.352 121.300 0.025 0.000 2.005 59 W HA -0.265 4.376 4.660 -0.031 0.000 0.358 59 W C 0.736 177.214 176.519 -0.069 0.000 1.343 59 W CA 0.484 57.830 57.345 0.002 0.000 1.355 59 W CB -0.276 29.234 29.460 0.083 0.000 1.263 59 W HN -0.801 7.622 8.180 0.654 0.149 0.643 60 I N 1.039 121.587 120.570 -0.037 0.000 2.281 60 I HA 0.045 4.127 4.170 -0.146 0.000 0.293 60 I C -0.765 175.173 176.117 -0.299 0.000 1.085 60 I CA -0.585 60.541 61.300 -0.290 0.000 1.257 60 I CB -0.501 37.060 38.000 -0.732 0.000 1.430 60 I HN -0.232 7.903 8.210 -0.126 0.000 0.489 61 M N 9.258 128.712 119.600 -0.243 0.000 2.235 61 M HA 0.223 4.219 4.480 -1.089 -0.168 0.351 61 M C -0.941 175.121 176.300 -0.398 0.000 1.178 61 M CA 0.558 55.487 55.300 -0.617 0.000 1.143 61 M CB 1.454 33.711 32.600 -0.571 0.000 1.530 61 M HN 0.104 8.321 8.290 -0.122 0.000 0.461 62 E N 5.630 125.546 120.200 -0.474 0.000 2.241 62 E HA 0.354 4.621 4.350 -0.138 0.000 0.263 62 E C -1.389 175.054 176.600 -0.263 0.000 0.882 62 E CA -2.030 54.212 56.400 -0.263 0.000 0.769 62 E CB 4.028 33.560 29.700 -0.280 0.000 1.185 62 E HN 0.966 8.776 8.360 -0.753 0.098 0.415 63 T N 5.839 120.325 114.554 -0.114 0.000 2.869 63 T HA 0.020 4.326 4.350 -0.072 0.000 0.295 63 T C -0.445 174.285 174.700 0.050 0.000 0.987 63 T CA 0.821 62.895 62.100 -0.043 0.000 1.109 63 T CB 0.356 69.218 68.868 -0.011 0.000 0.932 63 T HN 0.391 8.590 8.240 -0.069 0.000 0.518 64 I N 3.132 123.767 120.570 0.109 0.000 2.828 64 I HA 0.250 4.558 4.170 0.229 0.000 0.302 64 I C -0.886 175.373 176.117 0.238 0.000 1.101 64 I CA -1.515 59.927 61.300 0.238 0.000 1.031 64 I CB 4.657 42.899 38.000 0.402 0.000 1.231 64 I HN 0.236 8.417 8.210 0.084 0.080 0.427 65 S N 3.972 119.809 115.700 0.229 0.000 2.488 65 S HA -0.017 4.526 4.470 0.121 0.000 0.278 65 S C 1.521 176.278 174.600 0.262 0.000 1.259 65 S CA 1.264 59.570 58.200 0.177 0.000 1.061 65 S CB 0.187 63.464 63.200 0.128 0.000 0.910 65 S HN 0.423 8.870 8.310 0.228 0.000 0.491 66 G N 5.408 114.299 108.800 0.152 0.000 2.517 66 G HA2 -0.390 3.615 3.960 0.075 0.000 0.222 66 G HA3 -0.390 3.677 3.960 -0.045 -0.135 0.222 66 G C -0.458 174.617 174.900 0.292 0.000 1.109 66 G CA 2.070 47.247 45.100 0.128 0.000 0.746 66 G HN 0.267 8.544 8.290 0.067 0.053 0.576 67 D N -1.695 118.811 120.400 0.177 0.000 2.178 67 D HA -0.159 4.553 4.640 0.119 0.000 0.202 67 D C 0.444 176.814 176.300 0.116 0.000 0.974 67 D CA 1.708 55.784 54.000 0.127 0.000 0.841 67 D CB 0.136 40.980 40.800 0.072 0.000 0.953 67 D HN 0.191 8.608 8.370 0.135 0.034 0.478 68 R N -1.623 118.963 120.500 0.143 0.000 2.500 68 R HA 0.120 4.428 4.340 -0.054 0.000 0.277 68 R C -0.462 175.803 176.300 -0.059 0.000 1.026 68 R CA -0.573 55.543 56.100 0.027 0.000 1.058 68 R CB 1.157 31.485 30.300 0.047 0.000 1.078 68 R HN -0.029 8.224 8.270 0.199 0.136 0.509 69 L N -1.484 119.427 121.223 -0.519 0.000 3.122 69 L HA 0.245 3.829 4.340 -1.260 0.000 0.274 69 L C -1.414 173.845 176.870 -2.685 0.000 1.222 69 L CA -0.605 53.383 54.840 -1.419 0.000 1.028 69 L CB -0.262 41.206 42.059 -0.984 0.000 1.386 69 L HN 0.337 8.295 8.230 -0.452 0.000 0.578 70 T N -5.573 108.010 114.554 -1.619 0.000 2.883 70 T HA 0.725 4.422 4.350 -1.442 -0.212 0.296 70 T C -1.251 173.431 174.700 -0.029 0.000 1.117 70 T CA -3.126 58.348 62.100 -1.042 0.000 1.006 70 T CB 2.782 71.370 68.868 -0.468 0.000 1.191 70 T HN -0.810 6.872 8.240 -0.822 0.064 0.508 71 H N 1.024 120.232 119.070 0.231 0.000 2.947 71 H HA 0.224 4.890 4.556 0.184 0.000 0.354 71 H C -2.308 173.065 175.328 0.074 0.000 1.085 71 H CA 0.053 56.252 56.048 0.251 0.000 1.253 71 H CB 3.675 33.662 29.762 0.375 0.000 1.757 71 H HN 0.271 8.632 8.280 0.303 0.101 0.523 72 Q N 7.394 126.881 119.800 -0.521 0.000 2.314 72 Q HA 0.783 5.236 4.340 -0.247 -0.261 0.259 72 Q C -1.168 174.517 176.000 -0.525 0.000 0.951 72 Q CA -1.367 54.202 55.803 -0.390 0.000 0.909 72 Q CB 1.755 30.351 28.738 -0.236 0.000 1.236 72 Q HN 0.300 8.229 8.270 -0.569 0.000 0.444 73 I N 6.830 127.214 120.570 -0.310 0.000 2.437 73 I HA 0.185 4.212 4.170 -0.238 0.000 0.298 73 I C -1.302 174.723 176.117 -0.154 0.000 0.984 73 I CA -0.531 60.620 61.300 -0.249 0.000 1.214 73 I CB 2.042 39.833 38.000 -0.348 0.000 1.365 73 I HN 0.007 8.085 8.210 -0.221 0.000 0.469 74 M N 3.719 123.261 119.600 -0.097 0.000 2.591 74 M HA 0.233 4.680 4.480 -0.055 0.000 0.306 74 M C -1.148 175.139 176.300 -0.021 0.000 1.190 74 M CA -0.267 55.002 55.300 -0.052 0.000 0.889 74 M CB 3.202 35.780 32.600 -0.037 0.000 1.728 74 M HN 0.194 8.439 8.290 -0.074 0.000 0.458 75 D N -2.681 117.713 120.400 -0.009 0.000 2.760 75 D HA -0.306 4.344 4.640 0.017 0.000 0.244 75 D C -1.536 174.770 176.300 0.011 0.000 1.096 75 D CA 0.906 54.913 54.000 0.012 0.000 0.716 75 D CB -1.696 39.120 40.800 0.026 0.000 1.075 75 D HN 0.149 8.512 8.370 -0.011 0.000 0.434 76 L N -1.587 119.633 121.223 -0.006 0.000 2.334 76 L HA 0.042 4.342 4.340 -0.066 0.000 0.275 76 L C -0.166 176.770 176.870 0.111 0.000 1.036 76 L CA -0.929 53.895 54.840 -0.026 0.000 0.807 76 L CB 1.626 43.609 42.059 -0.126 0.000 1.231 76 L HN -0.427 7.801 8.230 -0.003 0.000 0.438 77 N N 1.075 119.942 118.700 0.279 0.000 2.340 77 N HA -0.089 4.735 4.740 0.140 0.000 0.236 77 N C -1.223 174.401 175.510 0.190 0.000 1.296 77 N CA 0.386 53.578 53.050 0.238 0.000 0.896 77 N CB 0.515 39.138 38.487 0.227 0.000 1.127 77 N HN -0.250 8.376 8.380 0.409 0.000 0.442 78 L N -1.150 120.127 121.223 0.089 0.000 2.307 78 L HA 0.084 4.559 4.340 0.069 -0.093 0.284 78 L C 0.659 177.532 176.870 0.006 0.000 1.023 78 L CA -1.147 53.723 54.840 0.050 0.000 0.810 78 L CB 0.897 42.973 42.059 0.030 0.000 1.231 78 L HN 0.139 8.407 8.230 0.064 0.000 0.423 79 D N 1.363 121.754 120.400 -0.015 0.000 2.716 79 D HA -0.357 4.242 4.640 -0.068 0.000 0.239 79 D C -1.854 174.391 176.300 -0.092 0.000 1.125 79 D CA 1.651 55.618 54.000 -0.055 0.000 0.681 79 D CB -0.894 39.879 40.800 -0.045 0.000 1.070 79 D HN 0.405 8.773 8.370 -0.003 0.000 0.432 80 T N -0.743 113.738 114.554 -0.122 0.000 3.011 80 T HA 0.226 4.437 4.350 -0.233 0.000 0.303 80 T C -1.081 173.394 174.700 -0.375 0.000 0.997 80 T CA -0.521 61.420 62.100 -0.265 0.000 1.007 80 T CB 2.559 71.214 68.868 -0.355 0.000 1.017 80 T HN -0.726 7.475 8.240 -0.065 0.000 0.443 81 M N 7.476 126.855 119.600 -0.368 0.000 2.284 81 M HA -0.186 4.172 4.480 -0.202 0.000 0.351 81 M C -1.357 174.560 176.300 -0.639 0.000 1.443 81 M CA 0.964 56.047 55.300 -0.363 0.000 1.031 81 M CB 0.570 32.990 32.600 -0.300 0.000 1.893 81 M HN 0.469 8.575 8.290 -0.307 0.000 0.456 82 Y N 5.187 125.312 120.300 -0.292 0.000 2.326 82 Y HA 0.168 4.365 4.550 -0.589 0.000 0.329 82 Y C -0.971 174.686 175.900 -0.404 0.000 0.973 82 Y CA -1.381 56.472 58.100 -0.413 0.000 1.162 82 Y CB 2.079 40.404 38.460 -0.226 0.000 1.147 82 Y HN -0.246 8.040 8.280 0.010 0.000 0.456 83 Y N 1.866 122.106 120.300 -0.100 0.000 2.301 83 Y HA 0.478 5.352 4.550 0.131 -0.245 0.328 83 Y C 0.063 175.845 175.900 -0.197 0.000 1.242 83 Y CA -1.719 56.352 58.100 -0.049 0.000 1.323 83 Y CB 0.880 39.296 38.460 -0.072 0.000 1.266 83 Y HN 0.173 8.068 8.280 -0.641 0.000 0.527 84 F N -0.532 119.679 119.950 0.434 0.000 2.540 84 F HA 0.506 5.404 4.527 0.410 -0.125 0.317 84 F C -0.663 175.341 175.800 0.341 0.000 1.104 84 F CA -0.996 57.220 58.000 0.360 0.000 0.913 84 F CB 4.320 43.459 39.000 0.232 0.000 1.170 84 F HN -0.321 8.421 8.300 0.596 -0.084 0.450 85 R N 1.153 121.962 120.500 0.516 0.000 2.605 85 R HA 0.414 4.897 4.340 0.240 0.000 0.291 85 R C -2.451 174.013 176.300 0.274 0.000 1.226 85 R CA -0.388 55.903 56.100 0.318 0.000 0.981 85 R CB 3.539 33.981 30.300 0.237 0.000 1.215 85 R HN 0.854 9.468 8.270 0.573 0.000 0.428 86 I N 3.843 124.481 120.570 0.113 0.000 2.863 86 I HA 0.564 4.962 4.170 0.175 -0.122 0.311 86 I C -2.237 173.861 176.117 -0.031 0.000 1.026 86 I CA -2.829 58.468 61.300 -0.006 0.000 1.077 86 I CB 3.623 41.389 38.000 -0.391 0.000 1.262 86 I HN 0.335 8.594 8.210 0.082 0.000 0.461 87 Q N 1.095 120.897 119.800 0.004 0.000 2.626 87 Q HA 0.454 4.804 4.340 0.017 0.000 0.300 87 Q C -2.384 173.712 176.000 0.160 0.000 0.988 87 Q CA -1.831 54.000 55.803 0.047 0.000 0.761 87 Q CB 3.748 32.503 28.738 0.029 0.000 1.494 87 Q HN -0.052 8.228 8.270 0.017 0.000 0.439 88 A N -1.833 121.085 122.820 0.162 0.000 2.337 88 A HA 0.409 4.893 4.320 0.274 0.000 0.329 88 A C -2.332 175.251 177.584 -0.002 0.000 1.146 88 A CA -1.260 50.877 52.037 0.166 0.000 0.800 88 A CB 3.169 22.311 19.000 0.237 0.000 1.220 88 A HN 0.533 8.743 8.150 0.098 0.000 0.472 89 R N 2.002 122.422 120.500 -0.134 0.000 2.538 89 R HA 0.881 5.360 4.340 -0.052 -0.170 0.292 89 R C -2.177 174.040 176.300 -0.140 0.000 1.008 89 R CA -1.437 54.604 56.100 -0.098 0.000 0.896 89 R CB 3.872 34.137 30.300 -0.059 0.000 1.187 89 R HN 0.208 8.285 8.270 -0.323 0.000 0.440 90 N N 4.952 123.602 118.700 -0.083 0.000 2.525 90 N HA 0.482 5.163 4.740 -0.099 0.000 0.288 90 N C -0.196 175.286 175.510 -0.047 0.000 1.242 90 N CA -1.905 51.102 53.050 -0.072 0.000 0.905 90 N CB 1.432 39.890 38.487 -0.049 0.000 1.258 90 N HN 0.594 8.940 8.380 -0.056 0.000 0.551 91 S N -2.377 113.300 115.700 -0.038 0.000 2.444 91 S HA -0.402 4.053 4.470 -0.026 0.000 0.244 91 S C 0.846 175.434 174.600 -0.020 0.000 1.025 91 S CA 3.384 61.569 58.200 -0.025 0.000 0.995 91 S CB -0.264 62.925 63.200 -0.019 0.000 0.781 91 S HN 0.462 8.748 8.310 -0.040 0.000 0.496 92 K N -1.004 119.383 120.400 -0.020 0.000 2.019 92 K HA -0.089 4.223 4.320 -0.013 0.000 0.209 92 K C 0.795 177.385 176.600 -0.016 0.000 1.032 92 K CA 1.493 57.771 56.287 -0.016 0.000 0.947 92 K CB 1.077 33.569 32.500 -0.014 0.000 0.757 92 K HN -0.896 7.399 8.250 -0.024 -0.060 0.444 93 G N -4.261 104.528 108.800 -0.019 0.000 2.664 93 G HA2 0.206 4.157 3.960 -0.015 0.000 0.303 93 G HA3 0.206 4.157 3.960 -0.015 0.000 0.303 93 G C -3.385 171.504 174.900 -0.019 0.000 1.243 93 G CA -0.301 44.789 45.100 -0.017 0.000 0.826 93 G HN -0.114 8.569 8.290 -0.021 -0.406 0.498 94 V N 0.197 120.103 119.914 -0.013 0.000 2.823 94 V HA 0.806 5.071 4.120 -0.012 -0.152 0.312 94 V C -0.774 175.310 176.094 -0.017 0.000 1.072 94 V CA -3.040 59.254 62.300 -0.009 0.000 0.937 94 V CB 2.872 34.702 31.823 0.012 0.000 1.013 94 V HN 0.014 8.197 8.190 -0.012 0.000 0.430 95 G N 6.250 115.040 108.800 -0.016 0.000 2.641 95 G HA2 0.403 4.324 3.960 -0.033 0.000 0.239 95 G HA3 0.403 4.483 3.960 -0.017 -0.131 0.239 95 G C -2.582 172.285 174.900 -0.056 0.000 1.402 95 G CA -1.004 44.079 45.100 -0.028 0.000 1.046 95 G HN -0.188 8.100 8.290 -0.003 0.000 0.565 96 P HA 0.034 4.372 4.420 -0.136 0.000 0.282 96 P C -1.444 175.789 177.300 -0.111 0.000 1.286 96 P CA -0.289 62.750 63.100 -0.101 0.000 0.777 96 P CB 0.944 32.597 31.700 -0.078 0.000 1.184 97 L N -4.927 116.206 121.223 -0.152 0.000 2.286 97 L HA 0.340 4.747 4.340 -0.102 -0.128 0.265 97 L C 0.761 177.586 176.870 -0.075 0.000 1.012 97 L CA -1.183 53.572 54.840 -0.143 0.000 0.818 97 L CB 2.505 44.399 42.059 -0.274 0.000 1.337 97 L HN -0.172 7.957 8.230 -0.168 0.000 0.438 98 S N -0.232 115.451 115.700 -0.028 0.000 2.669 98 S HA 0.091 4.564 4.470 0.005 0.000 0.270 98 S C -0.903 173.718 174.600 0.034 0.000 1.225 98 S CA -0.092 58.116 58.200 0.014 0.000 0.991 98 S CB 1.268 64.493 63.200 0.042 0.000 0.987 98 S HN 0.115 8.411 8.310 -0.023 0.000 0.552 99 D N -0.273 120.157 120.400 0.050 0.000 2.423 99 D HA -0.021 4.640 4.640 0.036 0.000 0.238 99 D C -1.347 175.031 176.300 0.131 0.000 1.142 99 D CA -0.560 53.478 54.000 0.064 0.000 0.884 99 D CB 0.194 41.029 40.800 0.058 0.000 1.199 99 D HN 0.253 8.651 8.370 0.046 0.000 0.438 100 P HA 0.079 4.959 4.420 0.338 -0.257 0.269 100 P C -1.009 176.452 177.300 0.268 0.000 1.263 100 P CA -0.423 62.817 63.100 0.234 0.000 0.813 100 P CB 0.165 31.933 31.700 0.114 0.000 0.868 101 I N 4.769 125.560 120.570 0.370 0.000 2.529 101 I HA -0.167 4.168 4.170 0.275 0.000 0.284 101 I C -0.321 176.092 176.117 0.493 0.000 1.082 101 I CA 0.099 61.624 61.300 0.374 0.000 1.406 101 I CB 1.178 39.382 38.000 0.341 0.000 1.405 101 I HN -0.467 7.997 8.210 0.423 0.000 0.548 102 L N 6.407 127.866 121.223 0.394 0.000 2.270 102 L HA 0.114 4.721 4.340 0.446 0.000 0.286 102 L C -1.205 175.897 176.870 0.387 0.000 1.059 102 L CA -0.157 54.913 54.840 0.383 0.000 0.839 102 L CB -0.463 41.761 42.059 0.275 0.000 1.221 102 L HN 0.285 8.698 8.230 0.304 0.000 0.431 103 F N 6.990 127.113 119.950 0.289 0.000 2.553 103 F HA 0.328 4.958 4.527 0.172 0.000 0.335 103 F C -2.030 173.905 175.800 0.226 0.000 1.148 103 F CA -1.389 56.764 58.000 0.254 0.000 0.963 103 F CB 3.378 42.563 39.000 0.309 0.000 1.217 103 F HN -0.181 8.457 8.300 0.563 0.000 0.441 104 R N 8.388 128.607 120.500 -0.469 0.000 2.539 104 R HA 0.020 4.260 4.340 -0.167 0.000 0.275 104 R C -0.182 175.742 176.300 -0.626 0.000 1.077 104 R CA -0.525 55.343 56.100 -0.385 0.000 1.097 104 R CB 1.181 31.325 30.300 -0.261 0.000 1.018 104 R HN 0.282 8.299 8.270 -0.421 0.000 0.483 105 T N 0.388 114.842 114.554 -0.167 0.000 2.909 105 T HA 0.087 4.432 4.350 -0.009 0.000 0.289 105 T C 0.151 174.819 174.700 -0.054 0.000 1.005 105 T CA -0.791 61.299 62.100 -0.016 0.000 1.084 105 T CB 1.440 70.426 68.868 0.198 0.000 0.975 105 T HN -0.161 8.049 8.240 -0.051 0.000 0.509 106 L N 1.997 123.217 121.223 -0.004 0.000 2.477 106 L HA -0.198 4.121 4.340 -0.036 0.000 0.289 106 L C -0.775 176.093 176.870 -0.003 0.000 1.279 106 L CA 1.476 56.313 54.840 -0.005 0.000 0.825 106 L CB 0.513 42.591 42.059 0.031 0.000 1.085 106 L HN 0.658 8.924 8.230 0.060 0.000 0.548 107 K N -0.100 120.295 120.400 -0.007 0.000 2.572 107 K HA 0.194 4.513 4.320 -0.001 0.000 0.244 107 K C -0.422 176.179 176.600 0.000 0.000 0.965 107 K CA -0.672 55.611 56.287 -0.006 0.000 0.943 107 K CB -0.980 31.510 32.500 -0.017 0.000 1.154 107 K HN 0.087 8.332 8.250 -0.009 0.000 0.447 108 V N -1.261 118.657 119.914 0.006 0.000 2.346 108 V HA -0.122 4.001 4.120 0.006 0.000 0.244 108 V C 0.428 176.524 176.094 0.003 0.000 1.037 108 V CA 1.688 63.992 62.300 0.006 0.000 1.029 108 V CB 0.288 32.117 31.823 0.010 0.000 0.663 108 V HN 0.116 8.312 8.190 0.010 0.000 0.454 109 S N 1.129 116.830 115.700 0.002 0.000 2.835 109 S HA 0.149 4.619 4.470 -0.000 0.000 0.286 109 S C -0.310 174.287 174.600 -0.004 0.000 1.194 109 S CA 0.179 58.379 58.200 -0.001 0.000 1.031 109 S CB -0.489 62.711 63.200 -0.000 0.000 1.216 109 S HN -0.294 8.017 8.310 0.003 0.000 0.502 110 G N 3.947 112.744 108.800 -0.005 0.000 2.389 110 G HA2 0.382 4.336 3.960 -0.010 0.000 0.328 110 G HA3 0.382 4.337 3.960 -0.008 0.000 0.328 110 G C -1.235 173.661 174.900 -0.007 0.000 1.133 110 G CA -1.473 43.622 45.100 -0.008 0.000 0.891 110 G HN -0.466 7.822 8.290 -0.003 0.000 0.485 111 P HA 0.018 4.434 4.420 -0.006 0.000 0.239 111 P C -0.627 176.670 177.300 -0.006 0.000 1.184 111 P CA -0.158 62.938 63.100 -0.007 0.000 0.760 111 P CB 0.534 32.228 31.700 -0.009 0.000 0.884 112 S N -2.118 113.579 115.700 -0.006 0.000 3.929 112 S HA -0.138 4.329 4.470 -0.005 0.000 0.351 112 S C 0.696 175.293 174.600 -0.006 0.000 1.021 112 S CA 0.251 58.448 58.200 -0.005 0.000 1.049 112 S CB -0.386 62.811 63.200 -0.004 0.000 0.872 112 S HN -0.089 8.105 8.310 -0.007 0.112 0.479 113 S N 0.373 116.068 115.700 -0.007 0.000 2.348 113 S HA -0.085 4.381 4.470 -0.007 0.000 0.221 113 S C 0.542 175.138 174.600 -0.006 0.000 1.033 113 S CA 1.648 59.844 58.200 -0.007 0.000 1.010 113 S CB 0.248 63.442 63.200 -0.009 0.000 0.891 113 S HN -0.063 8.242 8.310 -0.008 0.000 0.442 114 G N 0.000 108.797 108.800 -0.006 0.000 5.446 114 G HA2 0.000 nan 3.960 nan 0.000 0.244 114 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 114 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 114 G HN 0.000 8.286 8.290 -0.007 0.000 0.925