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 1x5j_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPMM PPVGVQASIL SHDTIRITWA DNSLPKHQKI TDSRYYTVRW DATA SEQUENCE KTNIPANTKY KNANATTLSY LVTGLKPNTL YEFSVMVTKG RRSSTWSMTA DATA SEQUENCE HGTTFELSGP SSG 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 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.895 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 2 S N -0.026 115.668 115.700 -0.009 0.000 2.649 2 S HA 0.184 4.648 4.470 -0.011 0.000 0.274 2 S C 0.033 174.628 174.600 -0.009 0.000 1.176 2 S CA -0.007 58.186 58.200 -0.011 0.000 0.988 2 S CB 2.444 65.635 63.200 -0.015 0.000 1.071 2 S HN -0.211 8.095 8.310 -0.007 0.000 0.478 3 S N 4.535 120.230 115.700 -0.008 0.000 2.355 3 S HA -0.100 4.367 4.470 -0.006 0.000 0.222 3 S C 0.587 175.182 174.600 -0.008 0.000 1.031 3 S CA 1.469 59.665 58.200 -0.007 0.000 0.993 3 S CB 0.326 63.522 63.200 -0.006 0.000 0.859 3 S HN 0.452 8.757 8.310 -0.009 0.000 0.453 4 G N -2.232 106.562 108.800 -0.009 0.000 3.758 4 G HA2 -0.147 3.806 3.960 -0.011 0.000 0.206 4 G HA3 -0.147 3.808 3.960 -0.009 0.000 0.206 4 G C -0.124 174.769 174.900 -0.012 0.000 0.946 4 G CA -0.307 44.787 45.100 -0.010 0.000 0.885 4 G HN -0.371 7.913 8.290 -0.010 0.000 0.392 5 S N 1.100 116.793 115.700 -0.011 0.000 2.401 5 S HA -0.231 4.232 4.470 -0.011 0.000 0.236 5 S C 0.246 174.837 174.600 -0.015 0.000 1.058 5 S CA 1.606 59.799 58.200 -0.012 0.000 1.151 5 S CB 0.143 63.336 63.200 -0.011 0.000 1.049 5 S HN -0.019 8.285 8.310 -0.010 0.000 0.432 6 S N -0.161 115.529 115.700 -0.017 0.000 2.641 6 S HA -0.048 4.409 4.470 -0.021 0.000 0.251 6 S C -0.770 173.816 174.600 -0.023 0.000 1.332 6 S CA 0.848 59.036 58.200 -0.021 0.000 0.968 6 S CB 0.624 63.810 63.200 -0.023 0.000 0.987 6 S HN -0.375 7.926 8.310 -0.016 0.000 0.587 7 G N -1.077 107.706 108.800 -0.028 0.000 4.494 7 G HA2 0.106 4.048 3.960 -0.029 0.000 0.238 7 G HA3 0.106 4.050 3.960 -0.027 0.000 0.238 7 G C -2.353 172.523 174.900 -0.040 0.000 3.102 7 G CA -0.829 44.253 45.100 -0.031 0.000 0.616 7 G HN 0.035 8.306 8.290 -0.031 0.000 0.237 8 P HA 0.137 4.518 4.420 -0.065 0.000 0.273 8 P C -0.767 176.489 177.300 -0.072 0.000 1.250 8 P CA -1.060 62.002 63.100 -0.064 0.000 0.793 8 P CB 0.872 32.529 31.700 -0.072 0.000 1.011 9 M N 0.104 119.648 119.600 -0.094 0.000 2.246 9 M HA -0.201 4.230 4.480 -0.083 0.000 0.327 9 M C -0.685 175.557 176.300 -0.098 0.000 1.090 9 M CA 1.226 56.464 55.300 -0.103 0.000 1.087 9 M CB 0.284 32.797 32.600 -0.145 0.000 1.587 9 M HN 0.140 8.368 8.290 -0.103 0.000 0.444 10 M N 1.001 120.555 119.600 -0.075 0.000 2.318 10 M HA 0.287 4.730 4.480 -0.062 0.000 0.347 10 M C -2.337 173.928 176.300 -0.059 0.000 1.175 10 M CA -3.086 52.180 55.300 -0.056 0.000 1.075 10 M CB -0.406 32.178 32.600 -0.027 0.000 1.614 10 M HN 0.011 8.261 8.290 -0.067 0.000 0.456 11 P HA 0.272 4.637 4.420 -0.092 0.000 0.272 11 P C -1.931 175.379 177.300 0.016 0.000 1.230 11 P CA -1.692 61.377 63.100 -0.051 0.000 0.788 11 P CB -0.916 30.754 31.700 -0.050 0.000 0.949 12 P HA 0.098 4.700 4.420 0.179 -0.075 0.282 12 P C -1.059 176.305 177.300 0.107 0.000 1.286 12 P CA -0.653 62.523 63.100 0.127 0.000 0.777 12 P CB 1.282 33.044 31.700 0.103 0.000 1.184 13 V N -8.687 111.323 119.914 0.160 0.000 3.165 13 V HA 0.435 4.616 4.120 0.102 0.000 0.309 13 V C -0.143 176.047 176.094 0.160 0.000 1.267 13 V CA -2.423 59.953 62.300 0.127 0.000 1.067 13 V CB 3.164 35.042 31.823 0.092 0.000 1.082 13 V HN 0.112 8.438 8.190 0.227 0.000 0.451 14 G N -1.444 107.426 108.800 0.117 0.000 2.175 14 G HA2 -0.440 3.569 3.960 0.083 0.000 0.265 14 G HA3 -0.440 3.582 3.960 0.104 0.000 0.265 14 G C -0.529 174.456 174.900 0.142 0.000 0.979 14 G CA 0.916 46.082 45.100 0.110 0.000 0.663 14 G HN 0.460 8.806 8.290 0.093 0.000 0.533 15 V N 0.008 120.023 119.914 0.169 0.000 2.539 15 V HA -0.324 4.098 4.120 0.275 -0.137 0.294 15 V C -0.384 175.793 176.094 0.138 0.000 0.994 15 V CA 1.225 63.636 62.300 0.186 0.000 1.169 15 V CB -0.813 31.092 31.823 0.138 0.000 0.898 15 V HN -0.479 7.721 8.190 0.153 0.082 0.471 16 Q N 6.636 126.514 119.800 0.130 0.000 2.416 16 Q HA 0.288 4.685 4.340 0.095 0.000 0.281 16 Q C -1.655 174.370 176.000 0.041 0.000 1.067 16 Q CA -2.011 53.842 55.803 0.084 0.000 0.809 16 Q CB 4.755 33.528 28.738 0.058 0.000 1.418 16 Q HN -0.465 7.902 8.270 0.161 0.000 0.411 17 A N 2.538 125.376 122.820 0.029 0.000 2.287 17 A HA 0.785 5.242 4.320 -0.151 -0.228 0.317 17 A C -0.755 176.795 177.584 -0.056 0.000 1.220 17 A CA -1.639 50.362 52.037 -0.061 0.000 0.835 17 A CB 1.481 20.481 19.000 -0.000 0.000 1.180 17 A HN 0.259 8.449 8.150 0.066 0.000 0.500 18 S N 3.805 119.445 115.700 -0.101 0.000 2.434 18 S HA 0.253 4.694 4.470 -0.048 0.000 0.318 18 S C -0.869 173.671 174.600 -0.100 0.000 1.062 18 S CA -2.069 56.085 58.200 -0.076 0.000 1.116 18 S CB 0.120 63.281 63.200 -0.066 0.000 0.977 18 S HN 0.538 8.648 8.310 -0.142 0.115 0.480 19 I N 8.619 129.126 120.570 -0.105 0.000 2.578 19 I HA -0.210 3.862 4.170 -0.162 0.000 0.286 19 I C -0.010 176.094 176.117 -0.021 0.000 1.126 19 I CA 0.393 61.598 61.300 -0.157 0.000 1.380 19 I CB -2.170 35.594 38.000 -0.394 0.000 1.408 19 I HN 0.578 8.733 8.210 -0.092 0.000 0.532 20 L N 8.522 129.748 121.223 0.004 0.000 2.433 20 L HA 0.057 4.477 4.340 0.132 0.000 0.200 20 L C 0.247 177.224 176.870 0.178 0.000 1.059 20 L CA 0.661 55.551 54.840 0.085 0.000 0.835 20 L CB 0.475 42.532 42.059 -0.003 0.000 1.076 20 L HN 0.228 8.420 8.230 -0.062 0.000 0.481 21 S N -3.916 111.852 115.700 0.114 0.000 2.806 21 S HA 0.285 4.935 4.470 0.299 0.000 0.306 21 S C 0.383 175.073 174.600 0.151 0.000 1.167 21 S CA -1.328 56.973 58.200 0.169 0.000 0.847 21 S CB 2.169 65.388 63.200 0.032 0.000 1.216 21 S HN -0.647 7.668 8.310 0.009 0.000 0.532 22 H N -0.498 118.651 119.070 0.132 0.000 2.423 22 H HA -0.125 4.517 4.556 0.143 0.000 0.297 22 H C -0.886 174.460 175.328 0.030 0.000 1.075 22 H CA 2.234 58.345 56.048 0.105 0.000 1.342 22 H CB 0.079 29.899 29.762 0.097 0.000 1.395 22 H HN 0.343 8.882 8.280 0.432 0.000 0.530 23 D N -0.934 119.056 120.400 -0.684 0.000 2.650 23 D HA 0.314 4.784 4.640 -0.284 0.000 0.265 23 D C -1.748 174.344 176.300 -0.347 0.000 1.339 23 D CA -0.686 53.035 54.000 -0.464 0.000 0.816 23 D CB 0.033 40.526 40.800 -0.511 0.000 1.091 23 D HN 0.226 7.970 8.370 -1.009 0.020 0.483 24 T N 1.509 115.897 114.554 -0.277 0.000 2.928 24 T HA 0.481 4.817 4.350 -0.268 -0.146 0.296 24 T C -1.540 173.027 174.700 -0.222 0.000 1.000 24 T CA -0.036 61.923 62.100 -0.235 0.000 0.989 24 T CB 3.017 71.782 68.868 -0.171 0.000 1.005 24 T HN -0.795 7.133 8.240 -0.237 0.169 0.442 25 I N 4.505 124.895 120.570 -0.299 0.000 2.692 25 I HA 0.336 4.534 4.170 -0.236 -0.169 0.293 25 I C -2.568 173.322 176.117 -0.379 0.000 1.200 25 I CA -0.999 60.106 61.300 -0.324 0.000 1.036 25 I CB 5.084 42.845 38.000 -0.398 0.000 1.258 25 I HN 0.198 8.199 8.210 -0.348 0.000 0.421 26 R N 5.152 125.478 120.500 -0.290 0.000 2.294 26 R HA 0.276 4.440 4.340 -0.294 0.000 0.319 26 R C -1.460 174.695 176.300 -0.242 0.000 0.984 26 R CA -0.867 55.079 56.100 -0.255 0.000 0.861 26 R CB 2.235 32.436 30.300 -0.165 0.000 1.104 26 R HN 0.212 8.232 8.270 -0.232 0.110 0.451 27 I N 9.005 129.450 120.570 -0.208 0.000 2.460 27 I HA 0.753 5.116 4.170 -0.057 -0.228 0.277 27 I C -1.037 175.169 176.117 0.149 0.000 1.057 27 I CA -3.452 57.832 61.300 -0.026 0.000 1.179 27 I CB -0.548 37.453 38.000 0.000 0.000 1.329 27 I HN 0.885 8.856 8.210 -0.235 0.098 0.478 28 T N 4.680 119.267 114.554 0.055 0.000 2.859 28 T HA 0.488 4.688 4.350 -0.427 -0.106 0.281 28 T C -1.101 173.668 174.700 0.114 0.000 1.005 28 T CA -1.988 60.045 62.100 -0.112 0.000 1.025 28 T CB 1.793 70.562 68.868 -0.164 0.000 0.977 28 T HN -0.302 7.955 8.240 0.029 0.000 0.458 29 W N 1.393 122.651 121.300 -0.070 0.000 3.018 29 W HA 0.633 5.339 4.660 -0.026 -0.061 0.382 29 W C -2.740 173.739 176.519 -0.065 0.000 1.161 29 W CA -2.046 55.268 57.345 -0.052 0.000 1.144 29 W CB 2.375 31.811 29.460 -0.040 0.000 1.499 29 W HN 0.761 8.429 8.180 -0.853 0.000 0.596 30 A N -2.468 120.498 122.820 0.244 0.000 2.469 30 A HA 0.251 4.569 4.320 -0.002 0.000 0.299 30 A C -2.840 174.883 177.584 0.233 0.000 1.098 30 A CA -1.058 51.053 52.037 0.124 0.000 0.737 30 A CB 3.264 22.305 19.000 0.068 0.000 1.312 30 A HN 0.611 8.885 8.150 0.367 0.096 0.414 31 D N 0.099 120.602 120.400 0.171 0.000 2.420 31 D HA 0.198 4.965 4.640 0.212 0.000 0.255 31 D C -0.198 176.168 176.300 0.109 0.000 1.185 31 D CA -1.124 52.992 54.000 0.194 0.000 0.904 31 D CB 1.298 42.267 40.800 0.282 0.000 1.102 31 D HN 0.200 8.632 8.370 0.103 0.000 0.534 32 N N 3.894 122.644 118.700 0.083 0.000 2.334 32 N HA -0.315 4.449 4.740 0.039 0.000 0.187 32 N C 0.432 175.964 175.510 0.036 0.000 1.016 32 N CA 2.396 55.474 53.050 0.048 0.000 0.879 32 N CB 0.002 38.512 38.487 0.038 0.000 0.965 32 N HN 0.500 8.936 8.380 0.094 0.000 0.438 33 S N -1.256 114.473 115.700 0.048 0.000 2.355 33 S HA -0.163 4.316 4.470 0.015 0.000 0.222 33 S C 0.733 175.348 174.600 0.025 0.000 1.031 33 S CA 1.409 59.627 58.200 0.031 0.000 0.993 33 S CB 0.550 63.770 63.200 0.033 0.000 0.859 33 S HN -0.449 7.843 8.310 0.070 0.061 0.453 34 L N 1.735 122.986 121.223 0.047 0.000 2.558 34 L HA -0.197 4.166 4.340 0.038 0.000 0.301 34 L C -1.472 175.386 176.870 -0.020 0.000 1.267 34 L CA -0.201 54.658 54.840 0.032 0.000 0.854 34 L CB -0.608 41.485 42.059 0.057 0.000 1.103 34 L HN -0.621 7.566 8.230 0.075 0.088 0.522 35 P HA 0.163 4.512 4.420 -0.118 0.000 0.282 35 P C -0.536 176.631 177.300 -0.221 0.000 1.286 35 P CA -0.886 62.112 63.100 -0.169 0.000 0.777 35 P CB 0.756 32.291 31.700 -0.274 0.000 1.184 36 K N -1.615 118.620 120.400 -0.274 0.000 1.998 36 K HA -0.338 3.918 4.320 -0.106 0.000 0.228 36 K C -0.001 176.509 176.600 -0.151 0.000 1.053 36 K CA 2.071 58.242 56.287 -0.192 0.000 0.988 36 K CB -0.075 32.324 32.500 -0.168 0.000 0.735 36 K HN 0.090 8.175 8.250 -0.274 0.000 0.448 37 H N -3.829 115.242 119.070 0.002 0.000 2.707 37 H HA 0.081 4.634 4.556 -0.005 0.000 0.359 37 H C -0.201 175.126 175.328 -0.002 0.000 1.113 37 H CA -1.477 54.570 56.048 -0.002 0.000 1.422 37 H CB 0.092 29.852 29.762 -0.003 0.000 1.443 37 H HN -0.459 7.347 8.280 -0.790 0.000 0.591 38 Q N 3.192 123.088 119.800 0.160 0.000 2.641 38 Q HA -0.099 4.287 4.340 0.077 0.000 0.225 38 Q C -0.792 175.275 176.000 0.113 0.000 1.309 38 Q CA 0.484 56.344 55.803 0.094 0.000 0.935 38 Q CB -1.351 27.401 28.738 0.024 0.000 1.557 38 Q HN 0.397 8.745 8.270 0.131 0.000 0.563 39 K N 3.890 124.404 120.400 0.189 0.000 2.615 39 K HA 0.215 4.573 4.320 0.063 0.000 0.249 39 K C -1.218 175.462 176.600 0.134 0.000 0.977 39 K CA -1.129 55.238 56.287 0.134 0.000 0.833 39 K CB 2.475 35.027 32.500 0.087 0.000 1.208 39 K HN -0.308 8.055 8.250 0.227 0.023 0.443 40 I N 6.472 127.100 120.570 0.096 0.000 2.349 40 I HA -0.107 4.133 4.170 0.117 0.000 0.302 40 I C 0.345 176.517 176.117 0.091 0.000 1.180 40 I CA 0.064 61.429 61.300 0.109 0.000 1.405 40 I CB -1.955 36.127 38.000 0.136 0.000 1.474 40 I HN 0.509 8.762 8.210 0.071 0.000 0.632 41 T N 3.017 117.627 114.554 0.093 0.000 3.118 41 T HA -0.115 4.272 4.350 0.062 0.000 0.260 41 T C 0.043 174.780 174.700 0.062 0.000 1.139 41 T CA 0.655 62.800 62.100 0.075 0.000 1.085 41 T CB 0.548 69.469 68.868 0.088 0.000 0.934 41 T HN -0.287 8.019 8.240 0.109 0.000 0.518 42 D N 2.132 122.571 120.400 0.065 0.000 2.354 42 D HA 0.034 4.699 4.640 0.042 0.000 0.247 42 D C -0.368 175.968 176.300 0.059 0.000 1.138 42 D CA -0.651 53.380 54.000 0.051 0.000 0.958 42 D CB 1.164 41.988 40.800 0.040 0.000 1.144 42 D HN -0.623 7.729 8.370 0.076 0.064 0.458 43 S N 1.543 117.274 115.700 0.052 0.000 3.208 43 S HA 0.163 4.678 4.470 0.075 0.000 0.195 43 S C -0.668 173.986 174.600 0.090 0.000 1.394 43 S CA -0.212 58.029 58.200 0.067 0.000 1.127 43 S CB -1.365 61.867 63.200 0.053 0.000 1.282 43 S HN 0.267 8.601 8.310 0.040 0.000 0.513 44 R N -0.256 120.300 120.500 0.093 0.000 3.006 44 R HA 0.316 4.733 4.340 0.129 0.000 0.235 44 R C -1.769 174.643 176.300 0.186 0.000 1.362 44 R CA -1.509 54.636 56.100 0.075 0.000 1.067 44 R CB 1.773 32.017 30.300 -0.094 0.000 1.396 44 R HN -0.667 7.603 8.270 0.092 0.055 0.504 45 Y N -6.629 113.638 120.300 -0.056 0.000 2.544 45 Y HA 0.272 4.900 4.550 0.131 0.000 0.342 45 Y C -2.593 173.268 175.900 -0.065 0.000 1.062 45 Y CA -1.866 56.246 58.100 0.020 0.000 1.023 45 Y CB 1.766 40.241 38.460 0.026 0.000 1.308 45 Y HN -0.101 7.930 8.280 -0.415 0.000 0.457 46 Y N 0.109 120.482 120.300 0.122 0.000 2.387 46 Y HA 0.469 5.081 4.550 -0.116 -0.131 0.330 46 Y C 0.128 176.071 175.900 0.072 0.000 1.133 46 Y CA -1.099 57.025 58.100 0.040 0.000 1.152 46 Y CB 2.615 41.203 38.460 0.214 0.000 1.215 46 Y HN -0.222 8.366 8.280 0.513 0.000 0.466 47 T N 5.469 120.096 114.554 0.123 0.000 2.934 47 T HA 0.291 4.922 4.350 0.186 -0.169 0.328 47 T C -1.346 173.492 174.700 0.230 0.000 1.068 47 T CA -0.315 61.885 62.100 0.166 0.000 1.018 47 T CB 1.026 69.988 68.868 0.156 0.000 1.009 47 T HN 0.012 8.257 8.240 0.009 0.000 0.471 48 V N 7.913 127.952 119.914 0.208 0.000 2.432 48 V HA 0.667 5.232 4.120 0.333 -0.245 0.275 48 V C -0.679 175.744 176.094 0.548 0.000 1.043 48 V CA -1.147 61.349 62.300 0.327 0.000 0.925 48 V CB 0.773 32.763 31.823 0.278 0.000 0.985 48 V HN 0.172 8.425 8.190 0.105 0.000 0.466 49 R N 5.342 126.119 120.500 0.463 0.000 2.758 49 R HA 0.945 5.583 4.340 0.237 -0.156 0.265 49 R C -1.713 174.911 176.300 0.540 0.000 1.016 49 R CA -1.994 54.267 56.100 0.269 0.000 1.040 49 R CB 3.357 33.465 30.300 -0.319 0.000 1.152 49 R HN 0.476 8.991 8.270 0.409 0.000 0.503 50 W N -2.435 118.974 121.300 0.182 0.000 3.645 50 W HA 0.493 5.334 4.660 0.102 -0.120 0.285 50 W C -3.038 173.574 176.519 0.155 0.000 1.266 50 W CA -0.189 57.275 57.345 0.199 0.000 1.212 50 W CB 2.549 32.244 29.460 0.392 0.000 1.306 50 W HN 0.930 8.989 8.180 -0.200 0.000 0.552 51 K N 0.723 121.200 120.400 0.129 0.000 2.466 51 K HA 0.433 4.708 4.320 -0.075 0.000 0.277 51 K C -1.483 174.992 176.600 -0.207 0.000 1.039 51 K CA -1.537 54.675 56.287 -0.125 0.000 0.904 51 K CB 3.457 35.608 32.500 -0.583 0.000 1.506 51 K HN -0.253 8.091 8.250 0.156 0.000 0.441 52 T N -3.760 110.554 114.554 -0.400 0.000 2.918 52 T HA 0.306 4.216 4.350 -1.002 -0.162 0.283 52 T C 0.265 174.732 174.700 -0.389 0.000 1.001 52 T CA -1.360 60.372 62.100 -0.613 0.000 1.041 52 T CB 1.848 70.403 68.868 -0.522 0.000 1.028 52 T HN 0.168 8.209 8.240 -0.331 0.000 0.511 53 N N 0.056 118.548 118.700 -0.346 0.000 2.424 53 N HA 0.013 4.635 4.740 -0.198 0.000 0.178 53 N C -1.129 174.270 175.510 -0.184 0.000 1.060 53 N CA 1.746 54.661 53.050 -0.225 0.000 0.901 53 N CB 1.173 39.541 38.487 -0.198 0.000 0.979 53 N HN -0.233 7.894 8.380 -0.423 0.000 0.451 54 I N -1.532 118.921 120.570 -0.195 0.000 2.512 54 I HA 0.224 4.411 4.170 -0.123 -0.091 0.287 54 I C -2.648 173.388 176.117 -0.135 0.000 1.069 54 I CA -4.343 56.873 61.300 -0.141 0.000 1.056 54 I CB 1.958 39.891 38.000 -0.110 0.000 1.229 54 I HN -0.221 7.797 8.210 -0.247 0.044 0.429 55 P HA 0.145 4.512 4.420 -0.088 0.000 0.271 55 P C -0.017 177.209 177.300 -0.122 0.000 1.218 55 P CA -0.686 62.354 63.100 -0.101 0.000 0.780 55 P CB 0.578 32.229 31.700 -0.081 0.000 0.901 56 A N 0.499 123.258 122.820 -0.102 0.000 1.923 56 A HA -0.405 4.019 4.320 -0.110 -0.170 0.222 56 A C 0.153 177.664 177.584 -0.122 0.000 1.258 56 A CA 2.726 54.703 52.037 -0.100 0.000 0.670 56 A CB -0.097 18.863 19.000 -0.067 0.000 0.834 56 A HN 0.314 8.413 8.150 -0.085 0.000 0.470 57 N N -0.958 117.677 118.700 -0.107 0.000 2.426 57 N HA -0.017 4.641 4.740 -0.137 0.000 0.275 57 N C -1.527 173.888 175.510 -0.159 0.000 1.019 57 N CA -0.204 52.775 53.050 -0.119 0.000 0.941 57 N CB 0.385 38.833 38.487 -0.065 0.000 1.123 57 N HN -0.266 8.062 8.380 -0.088 -0.000 0.486 58 T N 4.721 119.125 114.554 -0.249 0.000 3.012 58 T HA 0.003 4.253 4.350 -0.166 0.000 0.330 58 T C -1.909 172.599 174.700 -0.320 0.000 1.321 58 T CA -0.891 61.060 62.100 -0.249 0.000 1.067 58 T CB 2.481 71.196 68.868 -0.255 0.000 1.235 58 T HN -0.118 7.925 8.240 -0.329 0.000 0.479 59 K N 2.435 122.720 120.400 -0.192 0.000 2.477 59 K HA -0.218 4.054 4.320 -0.080 0.000 0.275 59 K C -0.393 176.070 176.600 -0.229 0.000 1.054 59 K CA 0.561 56.761 56.287 -0.145 0.000 1.135 59 K CB 0.059 32.505 32.500 -0.090 0.000 0.854 59 K HN 0.178 8.343 8.250 -0.141 0.000 0.484 60 Y N 3.821 124.025 120.300 -0.162 0.000 2.480 60 Y HA -0.215 4.182 4.550 -0.255 0.000 0.341 60 Y C 0.134 175.850 175.900 -0.306 0.000 1.031 60 Y CA 0.795 58.753 58.100 -0.237 0.000 1.295 60 Y CB 0.033 38.355 38.460 -0.231 0.000 1.162 60 Y HN 0.162 8.492 8.280 0.083 0.000 0.523 61 K N 5.250 125.423 120.400 -0.379 0.000 2.144 61 K HA 0.192 4.279 4.320 -0.387 0.000 0.270 61 K C -1.522 174.595 176.600 -0.805 0.000 1.005 61 K CA -0.549 55.343 56.287 -0.658 0.000 0.932 61 K CB 1.600 33.482 32.500 -1.029 0.000 1.021 61 K HN -0.000 7.983 8.250 -0.445 0.000 0.462 62 N N -1.019 117.370 118.700 -0.518 0.000 2.416 62 N HA 0.801 5.658 4.740 -0.101 -0.177 0.276 62 N C -1.634 173.933 175.510 0.094 0.000 1.261 62 N CA -1.264 51.695 53.050 -0.151 0.000 0.790 62 N CB 3.365 41.887 38.487 0.059 0.000 1.554 62 N HN 0.036 8.194 8.380 -0.369 0.000 0.481 63 A N -2.254 120.760 122.820 0.324 0.000 2.437 63 A HA 0.441 4.901 4.320 0.234 0.000 0.288 63 A C -2.750 174.901 177.584 0.111 0.000 1.201 63 A CA -1.219 50.962 52.037 0.241 0.000 0.795 63 A CB 2.588 21.710 19.000 0.203 0.000 1.359 63 A HN 0.376 8.745 8.150 0.364 0.000 0.435 64 N N -2.512 116.226 118.700 0.063 0.000 2.504 64 N HA 0.457 5.419 4.740 0.151 -0.132 0.280 64 N C -1.357 174.192 175.510 0.066 0.000 1.052 64 N CA -0.579 52.525 53.050 0.089 0.000 0.887 64 N CB 1.657 40.184 38.487 0.066 0.000 1.323 64 N HN 0.044 8.459 8.380 0.058 0.000 0.509 65 A N 4.743 127.632 122.820 0.116 0.000 2.485 65 A HA 0.284 4.674 4.320 0.117 0.000 0.285 65 A C -1.634 176.103 177.584 0.255 0.000 1.045 65 A CA 0.312 52.430 52.037 0.134 0.000 0.792 65 A CB 2.542 21.579 19.000 0.063 0.000 1.307 65 A HN 0.012 8.268 8.150 0.177 0.000 0.406 66 T N 0.158 114.857 114.554 0.242 0.000 2.855 66 T HA -0.011 4.617 4.350 0.463 0.000 0.290 66 T C -0.448 174.385 174.700 0.223 0.000 0.941 66 T CA 0.127 62.412 62.100 0.308 0.000 1.030 66 T CB -0.927 68.087 68.868 0.243 0.000 0.935 66 T HN -0.069 8.279 8.240 0.180 0.000 0.564 67 T N 3.012 117.698 114.554 0.220 0.000 2.686 67 T HA -0.003 4.338 4.350 -0.014 0.000 0.308 67 T C -1.751 172.718 174.700 -0.385 0.000 1.667 67 T CA -1.193 60.883 62.100 -0.039 0.000 0.987 67 T CB 1.197 70.018 68.868 -0.079 0.000 1.652 67 T HN -0.381 8.093 8.240 0.390 0.000 0.496 68 L N 0.580 121.425 121.223 -0.631 0.000 2.645 68 L HA 0.130 3.585 4.340 -1.475 0.000 0.234 68 L C -1.619 174.032 176.870 -2.033 0.000 1.165 68 L CA -0.170 53.924 54.840 -1.243 0.000 0.944 68 L CB -0.301 41.353 42.059 -0.675 0.000 1.149 68 L HN 0.366 8.345 8.230 -0.419 0.000 0.446 69 S N -2.750 111.946 115.700 -1.673 0.000 2.752 69 S HA 0.624 4.184 4.470 -1.763 -0.148 0.284 69 S C -1.593 172.790 174.600 -0.361 0.000 1.189 69 S CA -1.285 56.163 58.200 -1.255 0.000 0.835 69 S CB 3.069 65.934 63.200 -0.558 0.000 1.192 69 S HN -0.545 7.037 8.310 -1.035 0.108 0.506 70 Y N -1.681 118.546 120.300 -0.121 0.000 2.393 70 Y HA 0.017 4.575 4.550 0.015 0.000 0.320 70 Y C -3.104 172.757 175.900 -0.065 0.000 1.241 70 Y CA -0.011 58.123 58.100 0.056 0.000 1.122 70 Y CB 2.513 41.161 38.460 0.314 0.000 1.322 70 Y HN 0.129 8.308 8.280 -0.047 0.073 0.441 71 L N 8.623 129.584 121.223 -0.436 0.000 2.277 71 L HA 0.669 4.836 4.340 -0.562 -0.164 0.284 71 L C -1.899 174.409 176.870 -0.936 0.000 1.028 71 L CA -1.504 52.985 54.840 -0.586 0.000 0.835 71 L CB 1.182 43.079 42.059 -0.269 0.000 1.215 71 L HN 0.240 8.470 8.230 0.001 0.000 0.425 72 V N 7.220 126.465 119.914 -1.115 0.000 2.583 72 V HA 0.120 3.619 4.120 -1.034 0.000 0.287 72 V C -0.774 174.981 176.094 -0.566 0.000 1.051 72 V CA 0.219 61.922 62.300 -0.996 0.000 1.010 72 V CB 0.656 31.826 31.823 -1.088 0.000 0.988 72 V HN -0.008 7.579 8.190 -1.005 0.000 0.478 73 T N 0.149 114.462 114.554 -0.401 0.000 2.864 73 T HA 0.700 5.103 4.350 -0.287 -0.225 0.299 73 T C 0.226 174.825 174.700 -0.169 0.000 1.166 73 T CA -2.744 59.201 62.100 -0.257 0.000 1.007 73 T CB 3.498 72.263 68.868 -0.172 0.000 1.219 73 T HN -0.212 7.798 8.240 -0.382 0.000 0.506 74 G N 1.622 110.344 108.800 -0.131 0.000 2.136 74 G HA2 -0.294 3.648 3.960 -0.031 0.000 0.242 74 G HA3 -0.294 3.668 3.960 0.002 0.000 0.242 74 G C -0.477 174.397 174.900 -0.044 0.000 0.989 74 G CA 0.305 45.377 45.100 -0.047 0.000 0.682 74 G HN 0.036 8.228 8.290 -0.163 0.000 0.522 75 L N -2.777 118.356 121.223 -0.150 0.000 2.543 75 L HA -0.029 4.194 4.340 -0.195 0.000 0.231 75 L C -0.084 176.763 176.870 -0.039 0.000 1.194 75 L CA -0.416 54.292 54.840 -0.220 0.000 0.823 75 L CB 0.662 42.442 42.059 -0.465 0.000 1.374 75 L HN -0.562 7.508 8.230 -0.205 0.037 0.507 76 K N -1.253 119.189 120.400 0.069 0.000 2.164 76 K HA 0.352 4.774 4.320 0.170 0.000 0.258 76 K C -2.201 174.524 176.600 0.208 0.000 0.951 76 K CA -3.177 53.236 56.287 0.210 0.000 0.844 76 K CB 0.660 33.346 32.500 0.310 0.000 1.099 76 K HN 0.033 8.270 8.250 -0.021 0.000 0.435 77 P HA 0.001 4.613 4.420 0.204 -0.069 0.272 77 P C -0.200 177.194 177.300 0.156 0.000 1.223 77 P CA -0.436 62.779 63.100 0.193 0.000 0.784 77 P CB 0.795 32.607 31.700 0.186 0.000 0.923 78 N N -2.587 116.198 118.700 0.142 0.000 2.698 78 N HA -0.506 4.411 4.740 0.096 -0.120 0.258 78 N C -1.555 174.012 175.510 0.095 0.000 0.978 78 N CA 1.502 54.616 53.050 0.106 0.000 0.777 78 N CB -2.004 36.538 38.487 0.091 0.000 0.907 78 N HN 0.249 8.620 8.380 0.157 0.103 0.543 79 T N -0.524 114.110 114.554 0.133 0.000 2.916 79 T HA 0.059 4.429 4.350 0.033 0.000 0.298 79 T C -1.248 173.517 174.700 0.108 0.000 1.031 79 T CA -0.869 61.297 62.100 0.110 0.000 0.993 79 T CB 2.874 71.858 68.868 0.194 0.000 1.045 79 T HN -0.812 7.530 8.240 0.163 -0.004 0.454 80 L N 6.482 127.673 121.223 -0.053 0.000 2.418 80 L HA -0.016 4.325 4.340 0.001 0.000 0.274 80 L C -2.078 174.663 176.870 -0.215 0.000 1.135 80 L CA -0.108 54.681 54.840 -0.085 0.000 0.870 80 L CB -0.395 41.577 42.059 -0.145 0.000 1.154 80 L HN 0.492 8.668 8.230 -0.092 0.000 0.462 81 Y N 4.542 124.773 120.300 -0.114 0.000 2.545 81 Y HA 0.558 5.218 4.550 -0.147 -0.199 0.348 81 Y C -0.718 174.881 175.900 -0.503 0.000 1.002 81 Y CA -1.484 56.467 58.100 -0.248 0.000 1.039 81 Y CB 4.645 42.968 38.460 -0.228 0.000 1.271 81 Y HN -0.254 8.076 8.280 0.085 0.000 0.467 82 E N -0.628 119.372 120.200 -0.332 0.000 2.222 82 E HA 0.386 4.500 4.350 -0.392 0.000 0.267 82 E C -0.930 175.307 176.600 -0.604 0.000 0.963 82 E CA -1.591 54.573 56.400 -0.393 0.000 0.837 82 E CB 3.043 32.691 29.700 -0.087 0.000 1.183 82 E HN 0.066 8.364 8.360 -0.104 0.000 0.403 83 F N -0.586 119.425 119.950 0.102 0.000 2.588 83 F HA 0.574 5.457 4.527 0.232 -0.217 0.314 83 F C -1.077 174.761 175.800 0.063 0.000 1.134 83 F CA -1.417 56.660 58.000 0.130 0.000 0.961 83 F CB 3.849 42.911 39.000 0.102 0.000 1.239 83 F HN -0.304 7.907 8.300 -0.147 0.000 0.448 84 S N 1.072 116.947 115.700 0.291 0.000 2.603 84 S HA 0.276 4.865 4.470 0.197 0.000 0.274 84 S C -1.889 172.896 174.600 0.309 0.000 1.168 84 S CA 0.230 58.580 58.200 0.250 0.000 0.963 84 S CB 3.024 66.341 63.200 0.194 0.000 1.078 84 S HN 0.161 8.698 8.310 0.378 0.000 0.477 85 V N 5.049 125.005 119.914 0.069 0.000 2.384 85 V HA 0.231 4.282 4.120 -0.114 0.000 0.287 85 V C -1.026 174.969 176.094 -0.165 0.000 1.020 85 V CA -1.052 61.103 62.300 -0.241 0.000 0.850 85 V CB 0.111 31.281 31.823 -1.089 0.000 0.987 85 V HN -0.133 8.080 8.190 0.038 0.000 0.436 86 M N 5.016 124.517 119.600 -0.165 0.000 2.690 86 M HA 0.545 4.868 4.480 -0.262 0.000 0.302 86 M C -2.182 173.902 176.300 -0.359 0.000 1.234 86 M CA -1.188 53.913 55.300 -0.331 0.000 0.853 86 M CB 4.598 36.754 32.600 -0.739 0.000 1.748 86 M HN -0.287 7.951 8.290 -0.087 0.000 0.469 87 V N 0.609 120.249 119.914 -0.457 0.000 2.555 87 V HA 0.464 4.007 4.120 -0.962 0.000 0.302 87 V C -1.961 173.791 176.094 -0.570 0.000 1.038 87 V CA -2.417 59.475 62.300 -0.679 0.000 0.887 87 V CB 3.003 34.456 31.823 -0.616 0.000 0.991 87 V HN -0.235 7.724 8.190 -0.384 0.000 0.434 88 T N 9.091 123.225 114.554 -0.700 0.000 2.916 88 T HA 0.508 4.747 4.350 -0.421 -0.141 0.298 88 T C -1.312 173.053 174.700 -0.558 0.000 1.031 88 T CA -0.514 61.227 62.100 -0.598 0.000 0.993 88 T CB 2.642 71.129 68.868 -0.635 0.000 1.045 88 T HN -0.203 7.508 8.240 -0.881 0.000 0.454 89 K N 2.366 122.593 120.400 -0.287 0.000 2.537 89 K HA 0.372 4.609 4.320 -0.139 0.000 0.206 89 K C 0.406 176.987 176.600 -0.031 0.000 1.041 89 K CA -0.873 55.329 56.287 -0.142 0.000 1.090 89 K CB 0.399 32.832 32.500 -0.111 0.000 0.833 89 K HN 0.440 8.545 8.250 -0.242 0.000 0.493 90 G N 1.649 110.451 108.800 0.004 0.000 4.024 90 G HA2 -0.344 3.705 3.960 0.148 0.000 0.206 90 G HA3 -0.344 3.649 3.960 0.055 0.000 0.206 90 G C 0.125 175.032 174.900 0.011 0.000 1.608 90 G CA 0.491 45.629 45.100 0.065 0.000 1.221 90 G HN 0.276 8.452 8.290 -0.069 0.073 0.623 91 R N 0.897 121.386 120.500 -0.019 0.000 2.195 91 R HA 0.081 4.408 4.340 -0.021 0.000 0.197 91 R C -0.271 175.994 176.300 -0.057 0.000 0.990 91 R CA -0.089 55.993 56.100 -0.030 0.000 1.048 91 R CB 0.909 31.195 30.300 -0.023 0.000 0.997 91 R HN 0.015 8.272 8.270 -0.022 0.000 0.502 92 R N -0.782 119.673 120.500 -0.075 0.000 2.536 92 R HA 0.228 4.513 4.340 -0.091 0.000 0.279 92 R C -1.359 174.850 176.300 -0.151 0.000 1.001 92 R CA -1.101 54.939 56.100 -0.100 0.000 1.027 92 R CB 1.643 31.889 30.300 -0.090 0.000 1.096 92 R HN -0.208 8.021 8.270 -0.069 0.000 0.502 93 S N -1.618 113.979 115.700 -0.170 0.000 2.611 93 S HA 0.710 5.179 4.470 -0.272 -0.162 0.268 93 S C -1.544 172.916 174.600 -0.233 0.000 1.156 93 S CA -1.162 56.895 58.200 -0.239 0.000 0.817 93 S CB 3.345 66.383 63.200 -0.270 0.000 1.122 93 S HN 0.069 8.293 8.310 -0.144 0.000 0.466 94 S N 0.082 115.607 115.700 -0.291 0.000 2.607 94 S HA 0.462 4.880 4.470 -0.198 -0.066 0.303 94 S C 0.316 174.706 174.600 -0.351 0.000 1.086 94 S CA -0.914 57.133 58.200 -0.256 0.000 0.995 94 S CB 2.690 65.766 63.200 -0.206 0.000 1.084 94 S HN -0.135 7.964 8.310 -0.352 0.000 0.507 95 T N 1.516 115.914 114.554 -0.260 0.000 2.616 95 T HA -0.149 3.978 4.350 -0.371 0.000 0.327 95 T C 0.194 174.700 174.700 -0.322 0.000 1.049 95 T CA 1.048 62.982 62.100 -0.276 0.000 1.022 95 T CB 0.853 69.663 68.868 -0.097 0.000 1.009 95 T HN 0.157 8.289 8.240 -0.179 0.000 0.535 96 W N 0.933 122.187 121.300 -0.075 0.000 2.388 96 W HA -0.160 4.450 4.660 -0.084 0.000 0.308 96 W C -0.392 176.092 176.519 -0.058 0.000 1.263 96 W CA -0.451 56.848 57.345 -0.076 0.000 1.286 96 W CB -0.323 29.086 29.460 -0.085 0.000 1.294 96 W HN 0.003 8.211 8.180 0.047 0.000 0.493 97 S N 3.023 118.809 115.700 0.143 0.000 2.589 97 S HA -0.101 4.402 4.470 0.054 0.000 0.256 97 S C 0.658 175.316 174.600 0.097 0.000 1.383 97 S CA 0.237 58.486 58.200 0.083 0.000 0.983 97 S CB 0.727 63.954 63.200 0.044 0.000 0.908 97 S HN -0.294 8.081 8.310 0.109 0.000 0.572 98 M N -2.133 117.507 119.600 0.066 0.000 2.504 98 M HA -0.102 4.404 4.480 0.044 0.000 0.378 98 M C -0.377 175.944 176.300 0.035 0.000 1.706 98 M CA 1.101 56.431 55.300 0.049 0.000 1.036 98 M CB -0.733 31.895 32.600 0.047 0.000 2.129 98 M HN 0.157 8.483 8.290 0.059 0.000 0.474 99 T N 5.888 120.438 114.554 -0.006 0.000 2.751 99 T HA -0.054 4.492 4.350 -0.022 -0.209 0.279 99 T C -0.205 174.382 174.700 -0.189 0.000 0.941 99 T CA 1.641 63.687 62.100 -0.090 0.000 1.192 99 T CB -0.216 68.552 68.868 -0.167 0.000 0.883 99 T HN -0.167 8.075 8.240 0.003 0.000 0.534 100 A N 7.912 130.697 122.820 -0.058 0.000 2.320 100 A HA 0.119 4.419 4.320 -0.033 0.000 0.287 100 A C -1.356 176.203 177.584 -0.041 0.000 1.181 100 A CA -0.678 51.358 52.037 -0.000 0.000 0.831 100 A CB 1.045 20.135 19.000 0.149 0.000 1.102 100 A HN -0.330 7.849 8.150 0.048 0.000 0.513 101 H N 2.961 122.086 119.070 0.093 0.000 2.604 101 H HA 0.169 4.839 4.556 -0.078 -0.161 0.306 101 H C 0.062 175.451 175.328 0.101 0.000 1.075 101 H CA -0.487 55.576 56.048 0.026 0.000 1.357 101 H CB 1.174 30.934 29.762 -0.004 0.000 1.426 101 H HN 0.243 8.560 8.280 0.062 0.000 0.470 102 G N 4.270 113.227 108.800 0.262 0.000 2.574 102 G HA2 0.351 4.432 3.960 0.202 0.000 0.306 102 G HA3 0.351 4.636 3.960 0.542 0.000 0.306 102 G C -1.557 173.460 174.900 0.196 0.000 1.334 102 G CA -0.537 44.748 45.100 0.308 0.000 0.954 102 G HN -0.181 8.160 8.290 0.085 0.000 0.500 103 T N 8.915 123.515 114.554 0.078 0.000 2.762 103 T HA 0.199 4.753 4.350 0.091 -0.150 0.303 103 T C 0.203 174.860 174.700 -0.072 0.000 0.977 103 T CA -0.658 61.462 62.100 0.032 0.000 0.961 103 T CB 0.660 69.531 68.868 0.005 0.000 0.944 103 T HN 0.202 8.473 8.240 0.050 0.000 0.481 104 T N 5.316 119.858 114.554 -0.020 0.000 2.680 104 T HA -0.130 4.073 4.350 -0.245 0.000 0.314 104 T C -0.473 174.159 174.700 -0.112 0.000 1.045 104 T CA -0.122 61.914 62.100 -0.106 0.000 1.025 104 T CB 0.754 69.632 68.868 0.017 0.000 1.000 104 T HN -0.117 8.173 8.240 0.084 0.000 0.535 105 F N -0.997 119.006 119.950 0.088 0.000 2.378 105 F HA 0.010 4.575 4.527 0.065 0.000 0.319 105 F C 0.455 176.308 175.800 0.089 0.000 1.155 105 F CA -0.728 57.320 58.000 0.079 0.000 1.157 105 F CB 1.071 40.114 39.000 0.072 0.000 1.252 105 F HN -0.285 8.046 8.300 0.052 0.000 0.550 106 E N -0.184 120.197 120.200 0.302 0.000 2.360 106 E HA -0.061 4.570 4.350 0.146 -0.193 0.269 106 E C -1.249 175.416 176.600 0.107 0.000 1.022 106 E CA 0.183 56.679 56.400 0.161 0.000 0.887 106 E CB 0.168 29.934 29.700 0.110 0.000 0.990 106 E HN 0.161 8.736 8.360 0.358 0.000 0.426 107 L N 4.606 125.864 121.223 0.059 0.000 2.265 107 L HA 0.072 4.353 4.340 -0.099 0.000 0.195 107 L C 1.524 178.364 176.870 -0.049 0.000 1.083 107 L CA 1.182 55.993 54.840 -0.049 0.000 0.798 107 L CB 1.286 43.291 42.059 -0.090 0.000 0.989 107 L HN -0.165 8.282 8.230 0.076 -0.172 0.472 108 S N -0.918 114.773 115.700 -0.016 0.000 2.390 108 S HA -0.297 4.159 4.470 -0.022 0.000 0.234 108 S C 0.751 175.341 174.600 -0.017 0.000 1.063 108 S CA 2.126 60.318 58.200 -0.013 0.000 1.108 108 S CB 0.234 63.437 63.200 0.004 0.000 0.975 108 S HN 0.124 8.437 8.310 0.006 0.000 0.442 109 G N 0.405 109.202 108.800 -0.006 0.000 2.662 109 G HA2 -0.208 3.842 3.960 -0.007 0.000 0.686 109 G HA3 -0.208 3.741 3.960 -0.019 0.000 0.686 109 G C -2.824 172.074 174.900 -0.003 0.000 1.271 109 G CA -0.724 44.370 45.100 -0.009 0.000 0.816 109 G HN -0.196 8.103 8.290 0.007 -0.005 0.608 110 P HA 0.155 4.577 4.420 0.003 0.000 0.274 110 P C -0.952 176.346 177.300 -0.004 0.000 1.260 110 P CA -0.352 62.747 63.100 -0.002 0.000 0.793 110 P CB 1.321 33.018 31.700 -0.004 0.000 1.048 111 S N -0.468 115.231 115.700 -0.002 0.000 2.608 111 S HA 0.089 4.556 4.470 -0.004 0.000 0.291 111 S C -0.058 174.539 174.600 -0.004 0.000 1.146 111 S CA -0.755 57.443 58.200 -0.003 0.000 1.043 111 S CB 0.654 63.853 63.200 -0.001 0.000 1.037 111 S HN -0.097 8.213 8.310 -0.000 0.000 0.520 112 S N 3.667 119.364 115.700 -0.005 0.000 2.596 112 S HA -0.028 4.438 4.470 -0.006 0.000 0.298 112 S C 0.265 174.863 174.600 -0.004 0.000 1.255 112 S CA 0.654 58.851 58.200 -0.005 0.000 1.083 112 S CB 0.362 63.559 63.200 -0.005 0.000 0.837 112 S HN 0.482 8.789 8.310 -0.005 0.000 0.499 113 G N 0.000 108.798 108.800 -0.004 0.000 5.446 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 113 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 113 G HN 0.000 8.287 8.290 -0.005 0.000 0.925