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 1x5o_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLKA SGVQAQMAKQ QEQDPTNLYI SNLPLSMDEQ ELENMLKPFG DATA SEQUENCE QVISTRILRD SSGTSRGVGF ARMESTEKCE AVIGHFNGKF IKTPPGVSAP DATA SEQUENCE TEPLLCKFSG 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 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.905 174.900 0.009 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 S N -0.181 115.525 115.700 0.010 0.000 3.748 2 S HA -0.116 4.360 4.470 0.010 0.000 0.329 2 S C -0.604 174.001 174.600 0.008 0.000 1.104 2 S CA 0.307 58.512 58.200 0.009 0.000 0.954 2 S CB 0.083 63.289 63.200 0.009 0.000 0.910 2 S HN -0.213 8.104 8.310 0.011 0.000 0.494 3 S N 1.395 117.100 115.700 0.008 0.000 2.665 3 S HA 0.147 4.622 4.470 0.008 0.000 0.230 3 S C -0.226 174.379 174.600 0.008 0.000 1.326 3 S CA -0.071 58.134 58.200 0.008 0.000 1.055 3 S CB -0.248 62.957 63.200 0.008 0.000 1.178 3 S HN -0.074 8.241 8.310 0.008 0.000 0.489 4 G N 1.223 110.028 108.800 0.008 0.000 2.416 4 G HA2 0.268 4.234 3.960 0.009 0.000 0.329 4 G HA3 0.268 4.233 3.960 0.008 0.000 0.329 4 G C -1.150 173.756 174.900 0.011 0.000 1.173 4 G CA -0.416 44.689 45.100 0.009 0.000 0.929 4 G HN -0.183 8.112 8.290 0.008 0.000 0.475 5 S N 1.023 116.731 115.700 0.014 0.000 2.647 5 S HA 0.182 4.661 4.470 0.015 0.000 0.300 5 S C 0.099 174.712 174.600 0.022 0.000 1.129 5 S CA -0.246 57.965 58.200 0.018 0.000 1.029 5 S CB 0.969 64.181 63.200 0.020 0.000 1.007 5 S HN 0.139 8.458 8.310 0.015 0.000 0.484 6 S N 5.834 121.545 115.700 0.018 0.000 2.387 6 S HA 0.081 4.563 4.470 0.020 0.000 0.221 6 S C -0.641 173.975 174.600 0.027 0.000 1.041 6 S CA 0.520 58.731 58.200 0.019 0.000 0.959 6 S CB 0.606 63.812 63.200 0.010 0.000 0.843 6 S HN 0.457 8.776 8.310 0.015 0.000 0.488 7 G N -0.034 108.781 108.800 0.024 0.000 3.067 7 G HA2 -0.072 3.904 3.960 0.026 0.000 0.686 7 G HA3 -0.072 3.910 3.960 0.037 0.000 0.686 7 G C -0.729 174.183 174.900 0.021 0.000 1.119 7 G CA -0.641 44.475 45.100 0.027 0.000 0.790 7 G HN -0.325 7.976 8.290 0.019 0.000 0.605 8 L N 1.091 122.325 121.223 0.018 0.000 2.919 8 L HA -0.271 4.076 4.340 0.011 0.000 0.289 8 L C 0.880 177.757 176.870 0.013 0.000 1.050 8 L CA 0.421 55.269 54.840 0.014 0.000 1.071 8 L CB -0.037 42.030 42.059 0.013 0.000 1.499 8 L HN 0.206 8.448 8.230 0.019 0.000 0.443 9 K N 2.473 122.879 120.400 0.010 0.000 2.237 9 K HA 0.011 4.337 4.320 0.009 0.000 0.270 9 K C -0.740 175.863 176.600 0.005 0.000 1.015 9 K CA -0.303 55.988 56.287 0.007 0.000 0.949 9 K CB 0.584 33.086 32.500 0.003 0.000 0.976 9 K HN -0.201 8.054 8.250 0.009 0.000 0.472 10 A N 3.057 125.879 122.820 0.005 0.000 2.401 10 A HA 0.324 4.646 4.320 0.003 0.000 0.310 10 A C -0.313 177.272 177.584 0.001 0.000 1.075 10 A CA -0.572 51.467 52.037 0.004 0.000 0.746 10 A CB 1.573 20.576 19.000 0.005 0.000 1.277 10 A HN 0.238 8.391 8.150 0.005 0.000 0.425 11 S N 0.867 116.568 115.700 0.001 0.000 2.412 11 S HA 0.032 4.501 4.470 -0.001 0.000 0.223 11 S C 0.413 175.013 174.600 -0.000 0.000 1.048 11 S CA 0.546 58.746 58.200 -0.000 0.000 0.954 11 S CB 0.359 63.559 63.200 -0.000 0.000 0.840 11 S HN 0.566 8.877 8.310 0.001 0.000 0.503 12 G N 1.783 110.584 108.800 0.000 0.000 3.748 12 G HA2 0.044 4.004 3.960 0.000 0.000 0.292 12 G HA3 0.044 4.004 3.960 -0.000 0.000 0.292 12 G C -1.405 173.495 174.900 0.000 0.000 3.340 12 G CA -0.319 44.781 45.100 0.000 0.000 0.603 12 G HN -0.506 7.784 8.290 0.001 0.000 0.290 13 V N 1.271 121.186 119.914 0.001 0.000 2.775 13 V HA 0.014 4.135 4.120 0.001 0.000 0.299 13 V C -0.053 176.041 176.094 0.000 0.000 1.062 13 V CA -0.382 61.919 62.300 0.001 0.000 1.063 13 V CB 1.132 32.956 31.823 0.002 0.000 0.994 13 V HN -0.220 7.970 8.190 0.001 0.000 0.483 14 Q N 3.412 123.212 119.800 0.000 0.000 2.297 14 Q HA 0.012 4.352 4.340 -0.001 0.000 0.267 14 Q C -1.015 174.985 176.000 -0.001 0.000 1.006 14 Q CA 0.506 56.309 55.803 -0.000 0.000 0.896 14 Q CB 0.371 29.109 28.738 -0.001 0.000 1.186 14 Q HN 0.254 8.524 8.270 0.000 0.000 0.392 15 A N 4.297 127.116 122.820 -0.001 0.000 2.582 15 A HA 0.029 4.348 4.320 -0.002 0.000 0.297 15 A C -1.423 176.160 177.584 -0.002 0.000 1.059 15 A CA -0.420 51.616 52.037 -0.002 0.000 0.705 15 A CB 1.391 20.391 19.000 -0.001 0.000 1.279 15 A HN 0.055 8.205 8.150 -0.001 0.000 0.404 16 Q N 1.913 121.712 119.800 -0.003 0.000 2.347 16 Q HA 0.271 4.609 4.340 -0.003 0.000 0.262 16 Q C -0.612 175.386 176.000 -0.004 0.000 0.980 16 Q CA -0.239 55.562 55.803 -0.003 0.000 0.867 16 Q CB 0.765 29.502 28.738 -0.003 0.000 1.242 16 Q HN 0.236 8.505 8.270 -0.003 0.000 0.453 17 M N 1.751 121.348 119.600 -0.004 0.000 2.023 17 M HA 0.346 4.822 4.480 -0.005 0.000 0.325 17 M C -0.295 176.002 176.300 -0.005 0.000 0.963 17 M CA -0.323 54.974 55.300 -0.005 0.000 0.928 17 M CB 0.294 32.891 32.600 -0.005 0.000 1.429 17 M HN 0.201 8.489 8.290 -0.004 0.000 0.404 18 A N 2.771 125.587 122.820 -0.006 0.000 2.462 18 A HA 0.156 4.472 4.320 -0.006 0.000 0.261 18 A C -0.182 177.397 177.584 -0.007 0.000 1.323 18 A CA 0.148 52.181 52.037 -0.006 0.000 0.913 18 A CB 0.363 19.360 19.000 -0.005 0.000 1.028 18 A HN 0.350 8.497 8.150 -0.006 0.000 0.511 19 K N -0.132 120.263 120.400 -0.008 0.000 2.376 19 K HA 0.196 4.510 4.320 -0.009 0.000 0.257 19 K C -0.770 175.825 176.600 -0.009 0.000 0.939 19 K CA -0.662 55.620 56.287 -0.009 0.000 0.809 19 K CB 1.077 33.572 32.500 -0.009 0.000 1.121 19 K HN -0.432 7.717 8.250 -0.007 0.097 0.425 20 Q N 2.727 122.521 119.800 -0.010 0.000 2.454 20 Q HA 0.036 4.370 4.340 -0.011 0.000 0.247 20 Q C -0.174 175.818 176.000 -0.013 0.000 1.028 20 Q CA -0.033 55.763 55.803 -0.011 0.000 0.910 20 Q CB 0.806 29.537 28.738 -0.012 0.000 1.276 20 Q HN 0.169 8.433 8.270 -0.010 0.000 0.489 21 Q N 1.264 121.056 119.800 -0.014 0.000 2.325 21 Q HA 0.134 4.465 4.340 -0.015 0.000 0.262 21 Q C -0.810 175.178 176.000 -0.020 0.000 0.968 21 Q CA -0.448 55.346 55.803 -0.016 0.000 0.877 21 Q CB 0.910 29.640 28.738 -0.014 0.000 1.253 21 Q HN 0.094 8.355 8.270 -0.014 0.000 0.448 22 E N 5.390 125.577 120.200 -0.021 0.000 2.354 22 E HA -0.016 4.319 4.350 -0.025 0.000 0.269 22 E C -0.304 176.276 176.600 -0.032 0.000 1.036 22 E CA -0.216 56.169 56.400 -0.025 0.000 0.876 22 E CB 0.888 30.575 29.700 -0.023 0.000 1.009 22 E HN 0.294 8.642 8.360 -0.019 0.000 0.416 23 Q N 4.037 123.812 119.800 -0.042 0.000 2.678 23 Q HA -0.033 4.269 4.340 -0.064 0.000 0.222 23 Q C -0.594 175.367 176.000 -0.065 0.000 1.281 23 Q CA 0.058 55.824 55.803 -0.062 0.000 0.994 23 Q CB 0.041 28.734 28.738 -0.075 0.000 1.452 23 Q HN 0.225 8.472 8.270 -0.038 0.000 0.570 24 D N 3.797 124.166 120.400 -0.051 0.000 2.622 24 D HA 0.334 4.951 4.640 -0.039 0.000 0.262 24 D C -0.144 176.138 176.300 -0.030 0.000 1.189 24 D CA -3.475 50.503 54.000 -0.036 0.000 0.985 24 D CB 0.985 41.774 40.800 -0.018 0.000 0.994 24 D HN -0.474 7.871 8.370 -0.043 0.000 0.513 25 P HA 0.081 4.467 4.420 -0.056 0.000 0.234 25 P C 0.450 177.803 177.300 0.089 0.000 1.167 25 P CA 0.384 63.425 63.100 -0.098 0.000 0.763 25 P CB 0.598 32.033 31.700 -0.442 0.000 0.835 26 T N -5.673 108.914 114.554 0.054 0.000 2.714 26 T HA -0.500 3.903 4.350 0.088 0.000 0.268 26 T C 0.037 174.799 174.700 0.103 0.000 1.036 26 T CA 2.547 64.692 62.100 0.076 0.000 1.148 26 T CB -0.210 68.681 68.868 0.040 0.000 0.856 26 T HN -0.257 7.914 8.240 0.012 0.075 0.462 27 N N 1.897 120.666 118.700 0.114 0.000 2.529 27 N HA 0.317 5.329 4.740 0.105 -0.209 0.278 27 N C -1.236 174.391 175.510 0.195 0.000 1.146 27 N CA 0.011 53.144 53.050 0.139 0.000 0.980 27 N CB 1.554 40.124 38.487 0.138 0.000 1.124 27 N HN -0.957 7.461 8.380 0.096 0.019 0.458 28 L N 2.910 124.209 121.223 0.126 0.000 2.362 28 L HA 0.159 4.581 4.340 0.137 0.000 0.271 28 L C -2.353 174.508 176.870 -0.015 0.000 1.002 28 L CA -0.903 53.967 54.840 0.050 0.000 0.818 28 L CB 4.340 46.327 42.059 -0.119 0.000 1.298 28 L HN -0.115 8.171 8.230 0.093 0.000 0.420 29 Y N 3.974 124.211 120.300 -0.105 0.000 2.535 29 Y HA 0.106 4.364 4.550 -0.488 0.000 0.349 29 Y C -1.582 174.132 175.900 -0.311 0.000 0.992 29 Y CA -0.407 57.544 58.100 -0.248 0.000 1.248 29 Y CB 0.307 38.718 38.460 -0.082 0.000 1.124 29 Y HN 0.240 8.510 8.280 0.147 0.098 0.520 30 I N 9.163 129.511 120.570 -0.370 0.000 2.354 30 I HA 0.562 4.899 4.170 -0.141 -0.251 0.286 30 I C -1.074 174.906 176.117 -0.228 0.000 1.007 30 I CA -0.989 60.160 61.300 -0.251 0.000 1.167 30 I CB 1.061 38.879 38.000 -0.304 0.000 1.320 30 I HN -0.314 7.465 8.210 -0.718 0.000 0.458 31 S N 6.424 122.079 115.700 -0.074 0.000 2.798 31 S HA 0.713 5.248 4.470 -0.101 -0.126 0.312 31 S C 0.211 174.776 174.600 -0.058 0.000 1.122 31 S CA -1.889 56.283 58.200 -0.047 0.000 0.949 31 S CB 2.500 65.736 63.200 0.059 0.000 1.235 31 S HN 0.530 8.821 8.310 -0.032 0.000 0.552 32 N N -2.534 116.140 118.700 -0.044 0.000 2.756 32 N HA -0.329 4.389 4.740 -0.037 0.000 0.248 32 N C -1.665 173.810 175.510 -0.059 0.000 1.062 32 N CA 1.502 54.520 53.050 -0.052 0.000 0.696 32 N CB -1.548 36.895 38.487 -0.074 0.000 0.946 32 N HN 0.073 8.437 8.380 -0.027 0.000 0.548 33 L N -3.446 117.746 121.223 -0.051 0.000 2.334 33 L HA 0.444 4.759 4.340 -0.043 0.000 0.272 33 L C -1.729 175.125 176.870 -0.026 0.000 1.020 33 L CA -3.011 51.803 54.840 -0.044 0.000 0.812 33 L CB 0.495 42.520 42.059 -0.057 0.000 1.264 33 L HN -0.493 7.594 8.230 -0.050 0.113 0.439 34 P HA 0.150 4.569 4.420 -0.002 0.000 0.271 34 P C 0.833 178.129 177.300 -0.006 0.000 1.216 34 P CA -0.609 62.488 63.100 -0.005 0.000 0.776 34 P CB 0.985 32.687 31.700 0.002 0.000 0.881 35 L N 1.236 122.457 121.223 -0.002 0.000 2.265 35 L HA -0.264 4.073 4.340 -0.004 0.000 0.215 35 L C 1.278 178.148 176.870 -0.000 0.000 1.117 35 L CA 1.933 56.772 54.840 -0.002 0.000 0.782 35 L CB -0.456 41.604 42.059 0.001 0.000 0.914 35 L HN 0.136 8.366 8.230 0.000 0.000 0.441 36 S N -4.675 111.026 115.700 0.002 0.000 2.710 36 S HA -0.093 4.379 4.470 0.003 0.000 0.224 36 S C -0.300 174.301 174.600 0.002 0.000 0.948 36 S CA -0.392 57.810 58.200 0.003 0.000 0.949 36 S CB -0.099 63.105 63.200 0.005 0.000 0.778 36 S HN -0.512 7.760 8.310 0.002 0.040 0.498 37 M N 2.321 121.920 119.600 -0.001 0.000 2.242 37 M HA -0.091 4.390 4.480 0.001 0.000 0.344 37 M C -1.686 174.613 176.300 -0.002 0.000 1.140 37 M CA 1.183 56.482 55.300 -0.003 0.000 1.160 37 M CB 0.879 33.472 32.600 -0.011 0.000 1.491 37 M HN -0.679 7.410 8.290 -0.004 0.199 0.459 38 D N 0.390 120.790 120.400 -0.000 0.000 2.671 38 D HA 0.154 4.794 4.640 -0.000 0.000 0.232 38 D C -0.065 176.235 176.300 0.001 0.000 1.114 38 D CA -1.288 52.713 54.000 0.001 0.000 0.858 38 D CB 2.237 43.040 40.800 0.004 0.000 1.544 38 D HN -0.305 8.066 8.370 0.001 0.000 0.471 39 E N 0.426 120.626 120.200 0.001 0.000 2.301 39 E HA -0.567 3.781 4.350 -0.004 0.000 0.202 39 E C 1.695 178.298 176.600 0.005 0.000 1.017 39 E CA 3.389 59.790 56.400 0.001 0.000 0.831 39 E CB 0.048 29.750 29.700 0.003 0.000 0.742 39 E HN 0.566 8.926 8.360 0.001 0.000 0.491 40 Q N -1.587 118.218 119.800 0.008 0.000 1.941 40 Q HA -0.335 4.014 4.340 0.015 0.000 0.201 40 Q C 1.933 177.944 176.000 0.018 0.000 0.982 40 Q CA 3.279 59.091 55.803 0.014 0.000 0.839 40 Q CB -0.183 28.564 28.738 0.014 0.000 0.904 40 Q HN -0.023 8.194 8.270 0.007 0.058 0.427 41 E N 0.500 120.710 120.200 0.017 0.000 2.048 41 E HA -0.383 3.985 4.350 0.030 0.000 0.202 41 E C 2.196 178.812 176.600 0.026 0.000 1.021 41 E CA 2.692 59.106 56.400 0.023 0.000 0.825 41 E CB -0.625 29.086 29.700 0.018 0.000 0.756 41 E HN -0.250 8.488 8.360 0.013 -0.370 0.454 42 L N -2.390 118.838 121.223 0.008 0.000 2.211 42 L HA -0.250 4.086 4.340 -0.008 0.000 0.216 42 L C 1.619 178.487 176.870 -0.004 0.000 1.092 42 L CA 3.140 57.974 54.840 -0.010 0.000 0.767 42 L CB -0.073 41.967 42.059 -0.033 0.000 0.894 42 L HN -0.601 7.631 8.230 0.002 0.000 0.437 43 E N -2.630 117.578 120.200 0.014 0.000 2.166 43 E HA -0.273 4.085 4.350 0.013 0.000 0.192 43 E C 1.465 178.101 176.600 0.060 0.000 0.967 43 E CA 1.926 58.341 56.400 0.026 0.000 0.840 43 E CB 0.662 30.376 29.700 0.024 0.000 0.795 43 E HN -0.056 8.143 8.360 0.015 0.170 0.470 44 N N 0.692 119.429 118.700 0.060 0.000 2.205 44 N HA -0.276 4.512 4.740 0.080 0.000 0.186 44 N C 2.262 177.846 175.510 0.124 0.000 1.015 44 N CA 2.731 55.829 53.050 0.079 0.000 0.862 44 N CB -0.173 38.349 38.487 0.058 0.000 0.986 44 N HN 0.062 8.275 8.380 0.045 0.194 0.429 45 M N -4.727 114.948 119.600 0.126 0.000 2.319 45 M HA -0.134 4.446 4.480 0.167 0.000 0.265 45 M C 0.296 176.752 176.300 0.261 0.000 1.068 45 M CA 3.104 58.511 55.300 0.179 0.000 1.118 45 M CB 0.373 33.090 32.600 0.194 0.000 1.395 45 M HN -0.196 8.129 8.290 0.094 0.021 0.435 46 L N -2.949 118.379 121.223 0.174 0.000 2.585 46 L HA 0.134 4.540 4.340 0.110 0.000 0.226 46 L C 1.451 178.473 176.870 0.254 0.000 1.113 46 L CA 0.163 55.089 54.840 0.143 0.000 0.876 46 L CB 0.035 42.078 42.059 -0.028 0.000 1.072 46 L HN -0.694 7.464 8.230 0.117 0.142 0.468 47 K N 1.597 122.129 120.400 0.221 0.000 1.985 47 K HA -0.050 4.351 4.320 0.134 0.000 0.210 47 K C -0.379 176.345 176.600 0.206 0.000 1.047 47 K CA 4.170 60.561 56.287 0.173 0.000 0.932 47 K CB -1.896 30.678 32.500 0.122 0.000 0.716 47 K HN 0.018 8.211 8.250 0.197 0.174 0.439 48 P HA -0.047 4.418 4.420 0.075 0.000 0.239 48 P C -0.849 176.506 177.300 0.092 0.000 1.184 48 P CA 1.348 64.532 63.100 0.140 0.000 0.760 48 P CB -0.296 31.460 31.700 0.093 0.000 0.884 49 F N -2.276 117.742 119.950 0.113 0.000 2.500 49 F HA 0.200 4.815 4.527 0.147 0.000 0.285 49 F C -0.249 175.613 175.800 0.103 0.000 1.088 49 F CA 0.998 59.086 58.000 0.146 0.000 1.432 49 F CB 2.127 41.275 39.000 0.245 0.000 1.131 49 F HN -0.859 7.529 8.300 0.538 0.234 0.582 50 G N -5.368 103.593 108.800 0.268 0.000 2.356 50 G HA2 0.016 4.049 3.960 0.122 0.000 0.294 50 G HA3 0.016 4.069 3.960 0.155 0.000 0.294 50 G C -2.771 172.199 174.900 0.117 0.000 1.423 50 G CA 0.189 45.384 45.100 0.157 0.000 0.806 50 G HN -0.567 7.901 8.290 0.298 0.000 0.527 51 Q N 1.227 121.076 119.800 0.082 0.000 2.283 51 Q HA -0.150 4.227 4.340 0.061 0.000 0.269 51 Q C -0.298 175.735 176.000 0.054 0.000 1.187 51 Q CA -0.220 55.619 55.803 0.061 0.000 0.922 51 Q CB -0.323 28.443 28.738 0.047 0.000 1.323 51 Q HN 0.186 8.502 8.270 0.076 0.000 0.432 52 V N 7.723 127.669 119.914 0.052 0.000 2.381 52 V HA -0.190 3.949 4.120 0.031 0.000 0.257 52 V C -0.040 176.070 176.094 0.027 0.000 1.057 52 V CA 0.127 62.449 62.300 0.036 0.000 1.013 52 V CB -1.349 30.494 31.823 0.035 0.000 1.069 52 V HN 0.067 8.292 8.190 0.059 0.000 0.484 53 I N 9.221 129.804 120.570 0.023 0.000 2.113 53 I HA -0.252 3.929 4.170 0.019 0.000 0.238 53 I C 0.425 176.550 176.117 0.014 0.000 1.070 53 I CA 1.895 63.206 61.300 0.018 0.000 1.332 53 I CB 0.069 38.079 38.000 0.017 0.000 1.044 53 I HN 0.066 8.290 8.210 0.024 0.000 0.402 54 S N -4.079 111.627 115.700 0.011 0.000 2.570 54 S HA 0.201 4.677 4.470 0.009 0.000 0.270 54 S C -2.112 172.493 174.600 0.008 0.000 1.149 54 S CA -0.811 57.395 58.200 0.009 0.000 0.837 54 S CB 0.857 64.061 63.200 0.006 0.000 1.124 54 S HN -0.716 7.601 8.310 0.012 0.000 0.465 55 T N -0.729 113.829 114.554 0.007 0.000 2.909 55 T HA 0.660 5.149 4.350 0.006 -0.135 0.299 55 T C -1.613 173.095 174.700 0.013 0.000 1.073 55 T CA -1.799 60.304 62.100 0.005 0.000 0.999 55 T CB 3.103 71.967 68.868 -0.006 0.000 1.098 55 T HN 0.135 8.379 8.240 0.007 0.000 0.477 56 R N 3.323 123.839 120.500 0.026 0.000 2.740 56 R HA 0.351 4.703 4.340 0.020 0.000 0.273 56 R C -2.748 173.574 176.300 0.036 0.000 0.998 56 R CA -1.065 55.057 56.100 0.036 0.000 0.900 56 R CB 3.651 33.983 30.300 0.052 0.000 1.223 56 R HN 0.726 8.921 8.270 0.029 0.093 0.466 57 I N 4.075 124.661 120.570 0.025 0.000 2.411 57 I HA 0.261 4.543 4.170 -0.009 -0.118 0.284 57 I C -1.412 174.721 176.117 0.027 0.000 1.012 57 I CA -2.366 58.940 61.300 0.010 0.000 1.119 57 I CB 1.226 39.222 38.000 -0.007 0.000 1.261 57 I HN 0.273 8.497 8.210 0.022 0.000 0.448 58 L N 7.335 128.586 121.223 0.048 0.000 2.584 58 L HA -0.139 4.239 4.340 0.064 0.000 0.272 58 L C -0.511 176.375 176.870 0.027 0.000 1.195 58 L CA 0.899 55.774 54.840 0.058 0.000 0.920 58 L CB 0.457 42.569 42.059 0.088 0.000 1.173 58 L HN 0.148 8.403 8.230 0.041 0.000 0.489 59 R N 2.637 123.150 120.500 0.023 0.000 2.720 59 R HA 0.192 4.661 4.340 0.012 -0.122 0.272 59 R C -0.699 175.610 176.300 0.016 0.000 0.991 59 R CA -1.174 54.934 56.100 0.014 0.000 1.010 59 R CB 2.534 32.840 30.300 0.010 0.000 1.141 59 R HN 0.109 8.394 8.270 0.025 0.000 0.494 60 D N 0.795 121.203 120.400 0.013 0.000 2.478 60 D HA 0.088 4.738 4.640 0.016 0.000 0.269 60 D C 0.939 177.245 176.300 0.010 0.000 1.232 60 D CA -0.092 53.915 54.000 0.013 0.000 1.059 60 D CB 1.367 42.175 40.800 0.012 0.000 1.104 60 D HN 0.063 8.386 8.370 0.010 0.053 0.566 61 S N -0.296 115.410 115.700 0.009 0.000 2.359 61 S HA -0.203 4.271 4.470 0.007 0.000 0.222 61 S C 1.101 175.704 174.600 0.006 0.000 1.038 61 S CA 2.663 60.868 58.200 0.007 0.000 1.051 61 S CB 0.177 63.381 63.200 0.007 0.000 0.944 61 S HN 0.188 8.504 8.310 0.011 0.000 0.433 62 S N -0.918 114.785 115.700 0.006 0.000 2.399 62 S HA -0.049 4.423 4.470 0.004 0.000 0.231 62 S C -0.116 174.487 174.600 0.005 0.000 1.022 62 S CA 0.686 58.889 58.200 0.005 0.000 0.983 62 S CB 0.435 63.638 63.200 0.005 0.000 0.803 62 S HN -0.394 7.919 8.310 0.007 0.000 0.480 63 G N -1.512 107.291 108.800 0.005 0.000 2.189 63 G HA2 -0.175 3.856 3.960 0.005 0.000 0.113 63 G HA3 -0.175 3.788 3.960 0.004 0.000 0.113 63 G C -1.736 173.167 174.900 0.005 0.000 1.038 63 G CA -0.439 44.664 45.100 0.005 0.000 0.704 63 G HN -0.410 7.764 8.290 0.006 0.120 0.490 64 T N 0.996 115.553 114.554 0.006 0.000 2.797 64 T HA 0.152 4.504 4.350 0.004 0.000 0.279 64 T C -0.265 174.438 174.700 0.005 0.000 0.991 64 T CA -1.026 61.077 62.100 0.005 0.000 0.979 64 T CB 1.910 70.781 68.868 0.005 0.000 0.943 64 T HN -0.553 7.691 8.240 0.007 0.000 0.444 65 S N 6.081 121.783 115.700 0.003 0.000 2.558 65 S HA -0.367 4.255 4.470 0.001 -0.151 0.297 65 S C 0.515 175.116 174.600 0.001 0.000 1.283 65 S CA 1.686 59.886 58.200 -0.000 0.000 1.044 65 S CB 0.420 63.616 63.200 -0.005 0.000 0.789 65 S HN 0.534 8.845 8.310 0.002 0.000 0.500 66 R N 4.679 125.180 120.500 0.000 0.000 2.586 66 R HA 0.224 4.569 4.340 0.008 0.000 0.336 66 R C -0.096 176.200 176.300 -0.006 0.000 1.060 66 R CA -1.276 54.828 56.100 0.005 0.000 1.079 66 R CB 0.121 30.433 30.300 0.020 0.000 1.317 66 R HN 0.260 8.529 8.270 -0.003 0.000 0.568 67 G N -0.401 108.388 108.800 -0.018 0.000 2.258 67 G HA2 -0.340 3.683 3.960 -0.033 0.000 0.274 67 G HA3 -0.340 3.608 3.960 -0.020 0.000 0.274 67 G C -1.333 173.531 174.900 -0.060 0.000 1.021 67 G CA 0.778 45.860 45.100 -0.031 0.000 0.798 67 G HN -0.397 7.804 8.290 -0.016 0.080 0.507 68 V N -1.494 118.366 119.914 -0.089 0.000 2.733 68 V HA 0.458 4.619 4.120 -0.217 -0.172 0.306 68 V C -2.028 173.916 176.094 -0.249 0.000 1.084 68 V CA -1.559 60.622 62.300 -0.199 0.000 0.905 68 V CB 3.557 35.255 31.823 -0.209 0.000 1.010 68 V HN -0.749 7.373 8.190 -0.065 0.029 0.424 69 G N 3.062 111.638 108.800 -0.373 0.000 2.590 69 G HA2 0.695 4.671 3.960 -0.164 0.000 0.310 69 G HA3 0.695 4.532 3.960 -0.205 0.000 0.310 69 G C -2.762 171.851 174.900 -0.478 0.000 1.347 69 G CA -1.443 43.480 45.100 -0.295 0.000 0.963 69 G HN 0.682 8.718 8.290 -0.424 0.000 0.494 70 F N 3.318 123.160 119.950 -0.180 0.000 2.411 70 F HA 0.590 5.135 4.527 -0.219 -0.150 0.352 70 F C -1.389 174.336 175.800 -0.126 0.000 1.123 70 F CA -1.336 56.555 58.000 -0.182 0.000 1.044 70 F CB 2.509 41.402 39.000 -0.178 0.000 1.135 70 F HN 0.356 8.586 8.300 0.055 0.103 0.461 71 A N 3.796 126.632 122.820 0.027 0.000 2.401 71 A HA 0.734 5.204 4.320 0.014 -0.141 0.310 71 A C -2.320 175.273 177.584 0.016 0.000 1.075 71 A CA -1.955 50.079 52.037 -0.006 0.000 0.746 71 A CB 3.800 22.751 19.000 -0.082 0.000 1.277 71 A HN 0.155 8.293 8.150 -0.019 0.000 0.425 72 R N 2.218 122.728 120.500 0.016 0.000 2.288 72 R HA 0.468 4.988 4.340 0.039 -0.156 0.326 72 R C -1.205 175.107 176.300 0.020 0.000 0.959 72 R CA -1.636 54.479 56.100 0.025 0.000 0.834 72 R CB 2.037 32.351 30.300 0.023 0.000 1.157 72 R HN 0.379 8.656 8.270 0.011 0.000 0.470 73 M N 6.099 125.715 119.600 0.027 0.000 2.241 73 M HA 0.108 4.604 4.480 0.028 0.000 0.335 73 M C 1.460 177.785 176.300 0.041 0.000 1.122 73 M CA -1.731 53.589 55.300 0.034 0.000 1.164 73 M CB 0.143 32.768 32.600 0.042 0.000 1.459 73 M HN 0.039 8.350 8.290 0.035 0.000 0.461 74 E N 2.089 122.315 120.200 0.043 0.000 2.187 74 E HA -0.396 3.973 4.350 0.031 0.000 0.199 74 E C -0.302 176.321 176.600 0.038 0.000 1.004 74 E CA 2.434 58.856 56.400 0.038 0.000 0.813 74 E CB 0.259 29.983 29.700 0.040 0.000 0.736 74 E HN 0.127 8.515 8.360 0.047 0.000 0.468 75 S N -5.841 109.888 115.700 0.049 0.000 2.683 75 S HA 0.072 4.567 4.470 0.041 0.000 0.269 75 S C -0.486 174.160 174.600 0.076 0.000 1.165 75 S CA -1.079 57.151 58.200 0.050 0.000 0.840 75 S CB 1.375 64.600 63.200 0.041 0.000 1.169 75 S HN -0.835 7.479 8.310 0.057 0.030 0.490 76 T N 3.245 117.844 114.554 0.076 0.000 2.812 76 T HA -0.128 4.338 4.350 0.193 0.000 0.264 76 T C 1.245 176.027 174.700 0.136 0.000 1.042 76 T CA 3.061 65.237 62.100 0.127 0.000 1.140 76 T CB -0.120 68.788 68.868 0.067 0.000 0.870 76 T HN 0.256 8.526 8.240 0.049 0.000 0.445 77 E N 0.866 121.120 120.200 0.089 0.000 2.169 77 E HA -0.410 3.987 4.350 0.079 0.000 0.202 77 E C 1.807 178.459 176.600 0.087 0.000 1.016 77 E CA 3.424 59.871 56.400 0.078 0.000 0.817 77 E CB -0.511 29.222 29.700 0.056 0.000 0.736 77 E HN 0.504 8.904 8.360 0.068 0.000 0.462 78 K N -2.785 117.671 120.400 0.093 0.000 2.076 78 K HA -0.170 4.214 4.320 0.107 0.000 0.204 78 K C 1.893 178.556 176.600 0.105 0.000 1.051 78 K CA 2.061 58.411 56.287 0.105 0.000 0.949 78 K CB -0.569 31.993 32.500 0.103 0.000 0.726 78 K HN -0.666 7.619 8.250 0.089 0.018 0.443 79 C N -0.005 119.359 119.300 0.106 0.000 2.363 79 C HA -0.470 3.988 4.460 -0.002 0.000 0.274 79 C C 1.800 176.780 174.990 -0.016 0.000 1.183 79 C CA 4.504 63.561 59.018 0.065 0.000 1.771 79 C CB -1.555 26.338 27.740 0.255 0.000 2.059 79 C HN -0.570 7.662 8.230 0.125 0.073 0.455 80 E N -0.942 119.293 120.200 0.059 0.000 2.048 80 E HA -0.509 3.796 4.350 -0.075 0.000 0.202 80 E C 2.199 178.790 176.600 -0.015 0.000 1.021 80 E CA 3.454 59.859 56.400 0.009 0.000 0.825 80 E CB -0.437 29.308 29.700 0.075 0.000 0.756 80 E HN -0.418 8.034 8.360 0.152 0.000 0.454 81 A N -0.977 121.862 122.820 0.032 0.000 1.903 81 A HA -0.259 3.998 4.320 -0.104 0.000 0.219 81 A C 2.431 180.118 177.584 0.173 0.000 1.191 81 A CA 3.036 55.094 52.037 0.035 0.000 0.638 81 A CB -0.993 18.079 19.000 0.120 0.000 0.823 81 A HN -0.526 7.659 8.150 0.057 0.000 0.451 82 V N -1.033 119.031 119.914 0.251 0.000 2.214 82 V HA -0.519 4.035 4.120 0.724 0.000 0.244 82 V C 2.452 178.676 176.094 0.216 0.000 1.045 82 V CA 3.574 66.051 62.300 0.294 0.000 0.993 82 V CB -0.787 30.925 31.823 -0.185 0.000 0.633 82 V HN -0.615 7.678 8.190 0.171 0.000 0.449 83 I N -0.382 120.157 120.570 -0.052 0.000 2.091 83 I HA -0.683 3.436 4.170 -0.085 0.000 0.240 83 I C 2.487 178.616 176.117 0.020 0.000 1.046 83 I CA 4.092 65.337 61.300 -0.091 0.000 1.306 83 I CB -0.834 36.995 38.000 -0.286 0.000 1.018 83 I HN -0.191 7.928 8.210 -0.152 0.000 0.404 84 G N -3.232 105.563 108.800 -0.008 0.000 2.475 84 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.220 84 G HA3 -0.336 3.581 3.960 -0.072 0.000 0.220 84 G C 0.124 175.083 174.900 0.097 0.000 1.125 84 G CA 1.958 47.055 45.100 -0.006 0.000 0.755 84 G HN -0.001 8.260 8.290 -0.049 0.000 0.565 85 H N 0.196 119.379 119.070 0.188 0.000 2.283 85 H HA -0.062 4.573 4.556 0.132 0.000 0.320 85 H C 1.296 176.720 175.328 0.160 0.000 1.074 85 H CA 1.218 57.390 56.048 0.208 0.000 1.476 85 H CB 1.145 31.140 29.762 0.389 0.000 1.465 85 H HN -0.390 7.900 8.280 0.264 0.148 0.573 86 F N -3.501 116.548 119.950 0.166 0.000 2.082 86 F HA -0.345 4.173 4.527 -0.014 0.000 0.298 86 F C -0.035 175.748 175.800 -0.030 0.000 1.091 86 F CA 2.399 60.390 58.000 -0.015 0.000 1.230 86 F CB -0.069 38.844 39.000 -0.145 0.000 0.983 86 F HN 0.278 8.952 8.300 0.769 0.088 0.485 87 N N -0.380 118.421 118.700 0.170 0.000 2.348 87 N HA -0.448 4.452 4.740 0.028 -0.143 0.286 87 N C 0.662 176.198 175.510 0.045 0.000 1.371 87 N CA 1.705 54.792 53.050 0.062 0.000 0.966 87 N CB -1.117 37.392 38.487 0.036 0.000 1.356 87 N HN -0.482 7.916 8.380 0.206 0.105 0.490 88 G N 4.364 113.155 108.800 -0.013 0.000 2.140 88 G HA2 -0.432 3.487 3.960 -0.068 0.000 0.211 88 G HA3 -0.432 3.559 3.960 0.053 0.000 0.211 88 G C -1.417 173.499 174.900 0.027 0.000 1.013 88 G CA 0.238 45.333 45.100 -0.007 0.000 0.705 88 G HN -0.065 8.194 8.290 -0.053 0.000 0.508 89 K N -0.348 120.006 120.400 -0.077 0.000 2.259 89 K HA 0.376 4.813 4.320 0.195 0.000 0.249 89 K C -1.746 174.761 176.600 -0.155 0.000 0.942 89 K CA -2.254 54.029 56.287 -0.006 0.000 0.816 89 K CB 2.936 35.377 32.500 -0.098 0.000 1.155 89 K HN -0.001 8.180 8.250 -0.116 0.000 0.428 90 F N 1.072 120.985 119.950 -0.060 0.000 2.347 90 F HA 0.160 4.667 4.527 -0.033 0.000 0.366 90 F C 0.222 175.986 175.800 -0.060 0.000 1.107 90 F CA -1.450 56.523 58.000 -0.046 0.000 1.058 90 F CB 0.261 39.243 39.000 -0.031 0.000 1.236 90 F HN 0.120 8.695 8.300 0.458 0.000 0.456 91 I N 0.126 120.724 120.570 0.047 0.000 2.945 91 I HA 0.195 4.362 4.170 -0.005 0.000 0.292 91 I C -0.474 175.671 176.117 0.046 0.000 1.093 91 I CA -0.933 60.376 61.300 0.014 0.000 1.336 91 I CB 0.677 38.669 38.000 -0.014 0.000 1.435 91 I HN 0.010 8.215 8.210 -0.008 0.000 0.593 92 K N 2.422 122.839 120.400 0.029 0.000 2.240 92 K HA 0.275 4.618 4.320 0.038 0.000 0.237 92 K C -0.682 175.932 176.600 0.024 0.000 1.027 92 K CA -0.739 55.566 56.287 0.029 0.000 0.937 92 K CB 1.504 34.016 32.500 0.019 0.000 1.171 92 K HN 0.305 8.566 8.250 0.018 0.000 0.479 93 T N -0.799 113.768 114.554 0.021 0.000 2.906 93 T HA 0.306 4.667 4.350 0.018 0.000 0.295 93 T C -1.756 172.952 174.700 0.014 0.000 1.075 93 T CA -3.145 58.966 62.100 0.017 0.000 1.005 93 T CB 0.449 69.327 68.868 0.017 0.000 1.136 93 T HN -0.175 8.077 8.240 0.020 0.000 0.498 94 P HA 0.209 4.635 4.420 0.011 0.000 0.273 94 P C -1.545 175.761 177.300 0.009 0.000 1.250 94 P CA -1.434 61.673 63.100 0.011 0.000 0.793 94 P CB -1.012 30.694 31.700 0.011 0.000 1.011 95 P HA -0.137 4.287 4.420 0.006 0.000 0.267 95 P C -0.536 176.768 177.300 0.006 0.000 1.328 95 P CA 0.569 63.673 63.100 0.006 0.000 0.990 95 P CB -1.451 30.252 31.700 0.005 0.000 1.168 96 G N 3.686 112.490 108.800 0.006 0.000 2.321 96 G HA2 -0.190 3.773 3.960 0.005 0.000 0.174 96 G HA3 -0.190 3.774 3.960 0.005 0.000 0.174 96 G C -1.558 173.346 174.900 0.006 0.000 1.008 96 G CA -0.300 44.804 45.100 0.006 0.000 0.739 96 G HN 0.088 8.382 8.290 0.006 0.000 0.502 97 V N 0.795 120.714 119.914 0.008 0.000 3.001 97 V HA 0.280 4.405 4.120 0.008 0.000 0.314 97 V C -0.980 175.120 176.094 0.010 0.000 1.099 97 V CA -1.511 60.794 62.300 0.009 0.000 0.989 97 V CB 3.085 34.914 31.823 0.009 0.000 1.040 97 V HN -0.566 7.629 8.190 0.008 0.000 0.434 98 S N 3.921 119.627 115.700 0.011 0.000 2.452 98 S HA 0.065 4.542 4.470 0.013 0.000 0.284 98 S C -0.828 173.783 174.600 0.018 0.000 1.171 98 S CA -0.344 57.864 58.200 0.013 0.000 1.064 98 S CB 0.324 63.531 63.200 0.012 0.000 0.967 98 S HN 0.114 8.430 8.310 0.010 0.000 0.484 99 A N 6.178 129.012 122.820 0.022 0.000 2.462 99 A HA 0.140 4.479 4.320 0.031 0.000 0.243 99 A C -1.265 176.344 177.584 0.042 0.000 1.076 99 A CA -1.434 50.623 52.037 0.033 0.000 0.773 99 A CB -0.547 18.475 19.000 0.037 0.000 1.010 99 A HN 0.066 8.228 8.150 0.019 0.000 0.493 100 P HA 0.088 4.532 4.420 0.040 0.000 0.272 100 P C -0.694 176.667 177.300 0.102 0.000 1.230 100 P CA -0.712 62.421 63.100 0.055 0.000 0.788 100 P CB 1.163 32.882 31.700 0.032 0.000 0.949 101 T N -3.671 110.941 114.554 0.097 0.000 3.023 101 T HA 0.054 4.502 4.350 0.164 0.000 0.249 101 T C 0.106 174.938 174.700 0.219 0.000 1.050 101 T CA 0.786 62.972 62.100 0.143 0.000 1.088 101 T CB 0.719 69.639 68.868 0.087 0.000 0.946 101 T HN -0.046 8.232 8.240 0.064 0.000 0.480 102 E N 2.587 122.847 120.200 0.099 0.000 2.319 102 E HA 0.237 4.644 4.350 0.094 0.000 0.268 102 E C -1.730 174.719 176.600 -0.252 0.000 1.050 102 E CA -2.705 53.700 56.400 0.010 0.000 0.878 102 E CB 0.001 29.687 29.700 -0.024 0.000 1.066 102 E HN -0.222 8.173 8.360 0.058 0.000 0.406 103 P HA -0.045 3.249 4.420 -1.875 0.000 0.296 103 P C -1.180 175.840 177.300 -0.466 0.000 1.295 103 P CA -0.663 61.804 63.100 -1.054 0.000 0.754 103 P CB 0.895 32.071 31.700 -0.874 0.000 1.311 104 L N -1.654 119.353 121.223 -0.360 0.000 2.298 104 L HA 0.206 4.466 4.340 -0.134 0.000 0.284 104 L C -0.677 176.142 176.870 -0.086 0.000 1.013 104 L CA -1.251 53.501 54.840 -0.147 0.000 0.824 104 L CB 1.750 43.791 42.059 -0.030 0.000 1.221 104 L HN -0.297 7.668 8.230 -0.442 0.000 0.418 105 L N 6.136 127.315 121.223 -0.073 0.000 2.283 105 L HA 0.309 4.617 4.340 -0.054 0.000 0.287 105 L C -1.944 174.899 176.870 -0.044 0.000 1.073 105 L CA -0.346 54.462 54.840 -0.053 0.000 0.822 105 L CB 1.268 43.298 42.059 -0.047 0.000 1.186 105 L HN -0.091 8.092 8.230 -0.078 0.000 0.436 106 C N 7.834 127.103 119.300 -0.051 0.000 2.351 106 C HA 0.820 5.462 4.460 -0.096 -0.239 0.326 106 C C -1.596 173.332 174.990 -0.103 0.000 1.272 106 C CA -1.671 57.292 59.018 -0.092 0.000 1.650 106 C CB 2.759 30.425 27.740 -0.122 0.000 2.257 106 C HN 0.486 8.692 8.230 -0.040 0.000 0.505 107 K N 3.328 123.675 120.400 -0.089 0.000 2.569 107 K HA 0.160 4.380 4.320 -0.167 0.000 0.259 107 K C -1.617 174.992 176.600 0.015 0.000 0.932 107 K CA -1.373 54.862 56.287 -0.086 0.000 0.833 107 K CB 2.093 34.553 32.500 -0.066 0.000 1.340 107 K HN 0.336 8.558 8.250 -0.046 0.000 0.429 108 F N 4.138 124.108 119.950 0.033 0.000 2.512 108 F HA -0.184 4.376 4.527 0.054 0.000 0.406 108 F C 0.672 176.536 175.800 0.108 0.000 0.990 108 F CA 0.936 58.969 58.000 0.055 0.000 1.137 108 F CB -0.455 38.563 39.000 0.031 0.000 0.960 108 F HN 0.342 8.563 8.300 -0.131 0.000 0.533 109 S N 5.221 121.163 115.700 0.404 0.000 2.632 109 S HA 0.134 4.886 4.470 0.469 0.000 0.271 109 S C -0.503 174.256 174.600 0.265 0.000 1.260 109 S CA -0.429 58.025 58.200 0.423 0.000 1.010 109 S CB 1.775 65.300 63.200 0.543 0.000 0.965 109 S HN -0.475 8.080 8.310 0.409 0.000 0.534 110 G N -0.950 107.984 108.800 0.223 0.000 2.488 110 G HA2 0.429 4.438 3.960 0.081 0.000 0.318 110 G HA3 0.429 4.445 3.960 0.093 0.000 0.318 110 G C -2.004 172.932 174.900 0.060 0.000 1.188 110 G CA -2.660 42.506 45.100 0.109 0.000 0.944 110 G HN 0.275 8.746 8.290 0.302 0.000 0.495 111 P HA 0.186 4.594 4.420 -0.019 0.000 0.270 111 P C -0.857 176.425 177.300 -0.030 0.000 1.242 111 P CA 0.117 63.209 63.100 -0.012 0.000 0.768 111 P CB 0.539 32.231 31.700 -0.015 0.000 0.820 112 S N 4.211 119.871 115.700 -0.067 0.000 2.357 112 S HA -0.071 4.361 4.470 -0.064 0.000 0.209 112 S C 1.079 175.637 174.600 -0.070 0.000 1.023 112 S CA 1.785 59.933 58.200 -0.088 0.000 0.933 112 S CB 0.491 63.589 63.200 -0.171 0.000 0.897 112 S HN 0.622 8.884 8.310 -0.082 0.000 0.529 113 S N 0.700 116.354 115.700 -0.076 0.000 2.979 113 S HA 0.002 4.443 4.470 -0.048 0.000 0.243 113 S C 0.736 175.309 174.600 -0.044 0.000 1.036 113 S CA 0.353 58.518 58.200 -0.057 0.000 0.846 113 S CB 0.305 63.468 63.200 -0.062 0.000 0.806 113 S HN -0.057 8.196 8.310 -0.094 0.000 0.568 114 G N 0.000 108.772 108.800 -0.047 0.000 5.446 114 G HA2 0.000 nan 3.960 nan 0.000 0.244 114 G HA3 0.000 3.940 3.960 -0.034 0.000 0.244 114 G CA 0.000 45.079 45.100 -0.034 0.000 0.502 114 G HN 0.000 8.255 8.290 -0.059 0.000 0.925