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 1nmb_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVRM ScKASGYTFT NYNMYWVKQS PGQGLEWIGI DATA SEQUENCE FPGNGDTSYN QKFKDKATLT ADKSSNTAYM QLTSEDSAVY YcARSGGSYF DATA SEQUENCE DYWGQGTTLT VSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.905 176.000 -0.158 0.000 1.003 1 Q CA 0.000 55.738 55.803 -0.109 0.000 1.022 1 Q CB 0.000 28.696 28.738 -0.070 0.000 1.108 2 V N 2.587 122.286 119.914 -0.358 0.000 2.673 2 V HA 0.102 4.222 4.120 -0.000 0.000 0.303 2 V C 0.153 176.081 176.094 -0.277 0.000 1.046 2 V CA 0.437 62.507 62.300 -0.384 0.000 1.126 2 V CB 0.752 31.983 31.823 -0.988 0.000 0.934 2 V HN 0.677 nan 8.190 nan 0.000 0.487 3 Q N 4.381 124.138 119.800 -0.072 0.000 2.295 3 Q HA 0.455 4.795 4.340 -0.000 0.000 0.259 3 Q C -1.448 174.568 176.000 0.028 0.000 0.966 3 Q CA -0.426 55.358 55.803 -0.031 0.000 0.763 3 Q CB 2.034 30.760 28.738 -0.020 0.000 1.283 3 Q HN 0.655 nan 8.270 nan 0.000 0.445 4 L N 3.656 124.900 121.223 0.036 0.000 2.283 4 L HA 0.364 4.704 4.340 -0.000 0.000 0.281 4 L C -0.094 176.801 176.870 0.042 0.000 1.033 4 L CA -0.433 54.432 54.840 0.043 0.000 0.848 4 L CB 0.868 42.940 42.059 0.022 0.000 1.226 4 L HN 0.416 nan 8.230 nan 0.000 0.429 5 Q N 4.074 123.892 119.800 0.030 0.000 2.274 5 Q HA 0.371 4.711 4.340 -0.000 0.000 0.256 5 Q C -0.731 175.295 176.000 0.043 0.000 0.927 5 Q CA -0.213 55.611 55.803 0.034 0.000 0.939 5 Q CB 2.376 31.125 28.738 0.019 0.000 1.201 5 Q HN 0.500 nan 8.270 nan 0.000 0.426 6 Q N 2.980 122.816 119.800 0.058 0.000 2.305 6 Q HA 0.391 4.730 4.340 -0.000 0.000 0.271 6 Q C -2.610 173.433 176.000 0.071 0.000 1.046 6 Q CA -2.106 53.744 55.803 0.079 0.000 0.798 6 Q CB 2.186 30.976 28.738 0.086 0.000 1.286 6 Q HN 0.308 nan 8.270 nan 0.000 0.435 7 P HA -0.036 nan 4.420 nan 0.000 0.269 7 P C 0.231 177.563 177.300 0.054 0.000 1.211 7 P CA 0.441 63.578 63.100 0.063 0.000 0.781 7 P CB 0.610 32.352 31.700 0.069 0.000 0.877 8 G N 0.613 109.439 108.800 0.043 0.000 2.424 8 G HA2 0.231 4.190 3.960 -0.000 0.000 0.214 8 G HA3 0.231 4.190 3.960 -0.000 0.000 0.214 8 G C 0.076 174.999 174.900 0.038 0.000 1.202 8 G CA 0.992 46.113 45.100 0.035 0.000 0.793 8 G HN 0.801 nan 8.290 nan 0.000 0.534 9 A N -0.938 121.907 122.820 0.041 0.000 2.547 9 A HA 0.659 4.979 4.320 -0.000 0.000 0.297 9 A C -1.453 176.157 177.584 0.043 0.000 1.056 9 A CA -0.591 51.474 52.037 0.046 0.000 0.688 9 A CB 1.647 20.671 19.000 0.040 0.000 1.282 9 A HN 0.036 nan 8.150 nan 0.000 0.400 10 E N 1.297 121.526 120.200 0.048 0.000 2.171 10 E HA 0.539 4.889 4.350 -0.000 0.000 0.271 10 E C -1.286 175.332 176.600 0.030 0.000 0.916 10 E CA -0.338 56.081 56.400 0.032 0.000 0.774 10 E CB 1.812 31.526 29.700 0.022 0.000 1.128 10 E HN 0.555 nan 8.360 nan 0.000 0.403 11 L N 2.701 123.935 121.223 0.019 0.000 2.298 11 L HA 0.537 4.877 4.340 -0.000 0.000 0.284 11 L C -0.400 176.475 176.870 0.007 0.000 1.013 11 L CA -0.821 54.029 54.840 0.017 0.000 0.824 11 L CB 1.682 43.750 42.059 0.015 0.000 1.221 11 L HN 0.101 nan 8.230 nan 0.000 0.418 12 V N 2.934 122.852 119.914 0.006 0.000 2.971 12 V HA 0.415 4.534 4.120 -0.000 0.000 0.309 12 V C -0.633 175.461 176.094 0.000 0.000 1.130 12 V CA -0.906 61.392 62.300 -0.003 0.000 0.964 12 V CB 2.891 34.705 31.823 -0.016 0.000 1.029 12 V HN 0.567 nan 8.190 nan 0.000 0.427 13 K N 5.937 126.335 120.400 -0.004 0.000 2.401 13 K HA 0.314 4.633 4.320 -0.000 0.000 0.278 13 K C -2.434 174.165 176.600 -0.003 0.000 1.018 13 K CA -1.730 54.556 56.287 -0.002 0.000 0.981 13 K CB 0.232 32.728 32.500 -0.006 0.000 0.933 13 K HN 0.401 nan 8.250 nan 0.000 0.477 14 P HA -0.006 nan 4.420 nan 0.000 0.262 14 P C 0.388 177.685 177.300 -0.004 0.000 1.199 14 P CA 0.565 63.667 63.100 0.003 0.000 0.763 14 P CB 0.633 32.337 31.700 0.007 0.000 0.790 15 G N 1.834 110.630 108.800 -0.007 0.000 2.201 15 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.212 15 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.212 15 G C 0.402 175.290 174.900 -0.020 0.000 0.994 15 G CA 0.108 45.201 45.100 -0.012 0.000 0.644 15 G HN 0.841 nan 8.290 nan 0.000 0.508 16 A N -0.190 122.617 122.820 -0.022 0.000 2.296 16 A HA 0.882 5.202 4.320 -0.000 0.000 0.276 16 A C 0.782 178.341 177.584 -0.042 0.000 1.356 16 A CA 0.952 52.971 52.037 -0.031 0.000 0.825 16 A CB 0.580 19.563 19.000 -0.029 0.000 1.308 16 A HN 1.122 nan 8.150 nan 0.000 0.515 17 S N -2.917 112.751 115.700 -0.054 0.000 2.634 17 S HA 0.706 5.176 4.470 -0.000 0.000 0.296 17 S C -1.277 173.272 174.600 -0.085 0.000 1.104 17 S CA -0.326 57.830 58.200 -0.073 0.000 0.920 17 S CB 1.662 64.816 63.200 -0.077 0.000 1.111 17 S HN 1.287 nan 8.310 nan 0.000 0.493 18 V N 1.639 121.485 119.914 -0.113 0.000 3.204 18 V HA 0.596 4.716 4.120 -0.000 0.000 0.298 18 V C -1.750 174.247 176.094 -0.162 0.000 1.328 18 V CA -0.663 61.564 62.300 -0.122 0.000 1.035 18 V CB 2.353 34.112 31.823 -0.107 0.000 1.095 18 V HN 0.834 nan 8.190 nan 0.000 0.442 19 R N 3.351 123.760 120.500 -0.151 0.000 2.480 19 R HA 0.577 4.917 4.340 -0.000 0.000 0.306 19 R C -1.341 174.899 176.300 -0.099 0.000 0.958 19 R CA -0.930 55.066 56.100 -0.174 0.000 0.861 19 R CB 1.817 31.973 30.300 -0.240 0.000 1.171 19 R HN 0.631 nan 8.270 nan 0.000 0.445 20 M N 1.913 121.443 119.600 -0.117 0.000 2.069 20 M HA 0.167 4.647 4.480 -0.000 0.000 0.349 20 M C -0.036 176.409 176.300 0.242 0.000 1.194 20 M CA 0.079 55.377 55.300 -0.004 0.000 1.081 20 M CB 1.330 33.795 32.600 -0.225 0.000 1.500 20 M HN 0.309 nan 8.290 nan 0.000 0.438 21 S N 2.607 118.488 115.700 0.301 0.000 2.548 21 S HA 0.442 4.912 4.470 -0.000 0.000 0.277 21 S C -0.564 174.203 174.600 0.278 0.000 1.315 21 S CA -0.501 57.899 58.200 0.334 0.000 1.050 21 S CB 0.348 63.695 63.200 0.244 0.000 0.918 21 S HN 0.874 nan 8.310 nan 0.000 0.497 22 c N 7.141 125.840 118.600 0.164 0.000 3.362 22 c HA 0.471 5.040 4.570 -0.000 0.000 0.276 22 c C -0.375 173.712 174.090 -0.004 0.000 1.102 22 c CA -0.870 55.534 56.329 0.126 0.000 1.361 22 c CB -1.049 41.556 42.510 0.159 0.000 1.822 22 c HN 1.007 nan 8.230 nan 0.000 0.538 23 K N 3.306 123.689 120.400 -0.028 0.000 2.378 23 K HA 0.560 4.880 4.320 -0.000 0.000 0.288 23 K C 0.213 176.791 176.600 -0.036 0.000 1.057 23 K CA 0.240 56.481 56.287 -0.078 0.000 0.971 23 K CB 0.588 33.050 32.500 -0.063 0.000 0.975 23 K HN 0.805 nan 8.250 nan 0.000 0.475 24 A N 3.370 126.167 122.820 -0.037 0.000 2.292 24 A HA 0.485 4.804 4.320 -0.000 0.000 0.319 24 A C -0.779 176.764 177.584 -0.069 0.000 1.206 24 A CA -0.576 51.483 52.037 0.038 0.000 0.835 24 A CB 0.948 20.080 19.000 0.220 0.000 1.164 24 A HN 0.754 nan 8.150 nan 0.000 0.505 25 S N 1.116 116.797 115.700 -0.032 0.000 2.540 25 S HA 0.783 5.253 4.470 -0.000 0.000 0.275 25 S C 0.260 174.844 174.600 -0.027 0.000 1.123 25 S CA 0.206 58.352 58.200 -0.091 0.000 0.907 25 S CB 1.481 64.641 63.200 -0.067 0.000 1.081 25 S HN 2.495 nan 8.310 nan 0.000 0.476 26 G N 0.764 109.526 108.800 -0.064 0.000 2.421 26 G HA2 0.044 4.004 3.960 -0.000 0.000 0.188 26 G HA3 0.044 4.004 3.960 -0.000 0.000 0.188 26 G C -0.384 174.605 174.900 0.149 0.000 1.001 26 G CA 0.373 45.504 45.100 0.052 0.000 0.693 26 G HN 1.854 nan 8.290 nan 0.000 0.479 27 Y N -1.207 119.062 120.300 -0.051 0.000 2.853 27 Y HA 0.730 5.279 4.550 -0.000 0.000 0.326 27 Y C -0.015 175.930 175.900 0.075 0.000 1.384 27 Y CA -0.934 57.157 58.100 -0.014 0.000 1.077 27 Y CB 0.103 38.492 38.460 -0.119 0.000 1.395 27 Y HN 0.063 nan 8.280 nan 0.000 0.451 28 T N 3.257 117.892 114.554 0.136 0.000 2.840 28 T HA 0.053 4.402 4.350 -0.000 0.000 0.276 28 T C 0.666 175.446 174.700 0.133 0.000 0.912 28 T CA 0.060 62.228 62.100 0.115 0.000 1.116 28 T CB -0.647 68.340 68.868 0.199 0.000 0.895 28 T HN 0.606 nan 8.240 nan 0.000 0.570 29 F N 3.795 123.594 119.950 -0.251 0.000 2.085 29 F HA -0.250 4.276 4.527 -0.000 0.000 0.299 29 F C 2.466 178.323 175.800 0.096 0.000 1.096 29 F CA 1.857 59.763 58.000 -0.157 0.000 1.227 29 F CB -0.653 38.246 39.000 -0.167 0.000 0.983 29 F HN 0.463 nan 8.300 nan 0.000 0.482 30 T N -0.266 114.336 114.554 0.081 0.000 3.025 30 T HA -0.166 4.183 4.350 -0.000 0.000 0.270 30 T C 1.334 176.009 174.700 -0.042 0.000 1.126 30 T CA 1.610 63.703 62.100 -0.012 0.000 1.105 30 T CB -0.574 68.344 68.868 0.084 0.000 0.884 30 T HN 0.376 nan 8.240 nan 0.000 0.522 31 N N -0.843 117.891 118.700 0.057 0.000 2.325 31 N HA 0.149 4.889 4.740 -0.000 0.000 0.182 31 N C -0.856 174.523 175.510 -0.219 0.000 1.088 31 N CA 0.180 53.212 53.050 -0.029 0.000 0.879 31 N CB 0.507 39.000 38.487 0.011 0.000 0.983 31 N HN 0.305 nan 8.380 nan 0.000 0.471 32 Y N 0.532 120.814 120.300 -0.030 0.000 2.376 32 Y HA 0.372 4.922 4.550 -0.000 0.000 0.340 32 Y C -0.268 175.499 175.900 -0.222 0.000 0.965 32 Y CA -1.456 56.584 58.100 -0.100 0.000 1.078 32 Y CB 0.763 39.160 38.460 -0.105 0.000 1.193 32 Y HN -0.120 nan 8.280 nan 0.000 0.452 33 N N 2.570 121.174 118.700 -0.160 0.000 2.407 33 N HA 0.056 4.795 4.740 -0.000 0.000 0.250 33 N C -0.643 174.556 175.510 -0.519 0.000 1.236 33 N CA 0.207 53.076 53.050 -0.301 0.000 0.879 33 N CB 0.446 38.742 38.487 -0.318 0.000 1.088 33 N HN 0.606 nan 8.380 nan 0.000 0.450 34 M N 3.254 122.621 119.600 -0.388 0.000 2.167 34 M HA 0.346 4.825 4.480 -0.000 0.000 0.333 34 M C -1.690 174.386 176.300 -0.373 0.000 1.030 34 M CA -0.487 54.573 55.300 -0.401 0.000 0.963 34 M CB 0.527 33.079 32.600 -0.080 0.000 1.589 34 M HN 0.313 nan 8.290 nan 0.000 0.431 35 Y N 2.718 122.822 120.300 -0.327 0.000 2.519 35 Y HA 0.722 5.272 4.550 -0.000 0.000 0.324 35 Y C -1.030 174.621 175.900 -0.415 0.000 1.214 35 Y CA -0.799 57.166 58.100 -0.225 0.000 1.260 35 Y CB 0.983 39.166 38.460 -0.462 0.000 1.311 35 Y HN 0.681 nan 8.280 nan 0.000 0.505 36 W N 0.109 121.516 121.300 0.179 0.000 2.915 36 W HA 0.727 5.387 4.660 -0.000 0.000 0.337 36 W C -1.516 175.105 176.519 0.169 0.000 1.102 36 W CA -0.858 56.554 57.345 0.111 0.000 1.224 36 W CB 1.977 31.454 29.460 0.027 0.000 1.416 36 W HN 0.294 nan 8.180 nan 0.000 0.503 37 V N 0.444 120.622 119.914 0.441 0.000 2.888 37 V HA 0.585 4.705 4.120 -0.000 0.000 0.309 37 V C -0.878 175.441 176.094 0.374 0.000 1.114 37 V CA -1.680 60.857 62.300 0.397 0.000 0.940 37 V CB 1.562 33.642 31.823 0.428 0.000 1.021 37 V HN 0.509 nan 8.190 nan 0.000 0.426 38 K N 2.540 123.066 120.400 0.210 0.000 2.206 38 K HA 0.579 4.898 4.320 -0.000 0.000 0.264 38 K C -0.864 175.790 176.600 0.090 0.000 0.967 38 K CA -0.511 55.764 56.287 -0.020 0.000 0.844 38 K CB 1.929 34.424 32.500 -0.008 0.000 1.099 38 K HN 0.929 nan 8.250 nan 0.000 0.441 39 Q N 2.911 122.743 119.800 0.052 0.000 2.363 39 Q HA 0.277 4.617 4.340 -0.000 0.000 0.265 39 Q C -1.668 174.360 176.000 0.046 0.000 1.032 39 Q CA -0.418 55.456 55.803 0.119 0.000 0.746 39 Q CB 1.839 30.722 28.738 0.241 0.000 1.237 39 Q HN 0.585 nan 8.270 nan 0.000 0.475 40 S N 3.692 119.424 115.700 0.053 0.000 2.570 40 S HA 0.686 5.156 4.470 -0.000 0.000 0.286 40 S C -2.667 171.964 174.600 0.050 0.000 1.099 40 S CA -1.423 56.804 58.200 0.044 0.000 0.913 40 S CB 1.489 64.718 63.200 0.049 0.000 1.085 40 S HN 0.566 nan 8.310 nan 0.000 0.480 41 P HA 0.286 nan 4.420 nan 0.000 0.268 41 P C 0.804 178.126 177.300 0.038 0.000 1.204 41 P CA 0.809 63.932 63.100 0.037 0.000 0.768 41 P CB 0.525 32.245 31.700 0.033 0.000 0.842 42 G N 3.132 111.952 108.800 0.033 0.000 4.677 42 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.215 42 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.215 42 G C 1.169 176.092 174.900 0.038 0.000 1.506 42 G CA 0.060 45.180 45.100 0.032 0.000 1.016 42 G HN 0.462 nan 8.290 nan 0.000 0.653 43 Q N 1.835 121.665 119.800 0.050 0.000 2.079 43 Q HA 0.304 4.644 4.340 -0.000 0.000 0.200 43 Q C 1.946 177.989 176.000 0.070 0.000 0.974 43 Q CA 2.586 58.427 55.803 0.064 0.000 0.840 43 Q CB -0.645 28.143 28.738 0.084 0.000 0.898 43 Q HN 2.104 nan 8.270 nan 0.000 0.430 44 G N 0.178 109.020 108.800 0.069 0.000 2.499 44 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.232 44 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.232 44 G C -0.646 174.310 174.900 0.095 0.000 1.251 44 G CA -0.296 44.843 45.100 0.065 0.000 0.917 44 G HN 0.228 nan 8.290 nan 0.000 0.580 45 L N 1.396 122.673 121.223 0.091 0.000 2.331 45 L HA 0.540 4.880 4.340 -0.000 0.000 0.278 45 L C 0.435 177.412 176.870 0.178 0.000 1.106 45 L CA 0.091 55.010 54.840 0.131 0.000 0.824 45 L CB 0.837 42.951 42.059 0.092 0.000 1.142 45 L HN 0.611 nan 8.230 nan 0.000 0.443 46 E N 2.614 122.958 120.200 0.241 0.000 2.290 46 E HA 0.120 4.470 4.350 -0.000 0.000 0.274 46 E C -1.687 175.114 176.600 0.334 0.000 0.889 46 E CA -0.756 55.831 56.400 0.313 0.000 0.760 46 E CB 2.281 32.224 29.700 0.406 0.000 1.206 46 E HN 0.419 nan 8.360 nan 0.000 0.419 47 W N 5.021 126.416 121.300 0.160 0.000 2.311 47 W HA 0.299 4.959 4.660 -0.000 0.000 0.310 47 W C -0.217 176.306 176.519 0.007 0.000 1.274 47 W CA -0.132 57.288 57.345 0.125 0.000 1.215 47 W CB 0.372 29.912 29.460 0.134 0.000 1.227 47 W HN 0.655 nan 8.180 nan 0.000 0.523 48 I N 4.561 124.805 120.570 -0.543 0.000 2.385 48 I HA 0.326 4.496 4.170 -0.000 0.000 0.244 48 I C 1.498 177.015 176.117 -1.001 0.000 1.089 48 I CA 1.167 61.975 61.300 -0.820 0.000 1.410 48 I CB -0.476 37.197 38.000 -0.545 0.000 1.117 48 I HN 0.589 nan 8.210 nan 0.000 0.429 49 G N 0.084 108.176 108.800 -1.180 0.000 2.427 49 G HA2 0.424 4.383 3.960 -0.000 0.000 0.306 49 G HA3 0.424 4.383 3.960 -0.000 0.000 0.306 49 G C -2.112 172.694 174.900 -0.157 0.000 1.280 49 G CA -0.323 44.145 45.100 -1.054 0.000 0.837 49 G HN -0.083 nan 8.290 nan 0.000 0.482 50 I N 0.016 120.599 120.570 0.021 0.000 2.607 50 I HA 0.786 4.956 4.170 -0.000 0.000 0.290 50 I C -1.837 174.376 176.117 0.160 0.000 1.129 50 I CA -0.898 60.598 61.300 0.328 0.000 1.042 50 I CB 1.741 40.081 38.000 0.567 0.000 1.242 50 I HN 0.589 nan 8.210 nan 0.000 0.421 51 F N 8.772 128.750 119.950 0.047 0.000 2.790 51 F HA 0.770 5.297 4.527 -0.000 0.000 0.386 51 F C -2.378 173.397 175.800 -0.043 0.000 1.206 51 F CA -1.393 56.615 58.000 0.013 0.000 1.109 51 F CB 2.103 41.149 39.000 0.077 0.000 1.469 51 F HN 0.273 nan 8.300 nan 0.000 0.513 52 P HA 0.242 nan 4.420 nan 0.000 0.491 52 P C 0.809 178.019 177.300 -0.150 0.000 1.114 52 P CA 0.738 63.703 63.100 -0.225 0.000 2.071 52 P CB 1.191 32.659 31.700 -0.388 0.000 1.292 53 G N 1.807 110.498 108.800 -0.183 0.000 2.475 53 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 53 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 53 G C 0.977 175.813 174.900 -0.106 0.000 1.125 53 G CA 1.596 46.624 45.100 -0.120 0.000 0.755 53 G HN 0.420 nan 8.290 nan 0.000 0.565 54 N N -2.911 115.699 118.700 -0.151 0.000 2.127 54 N HA 0.180 4.920 4.740 -0.000 0.000 0.229 54 N C 1.113 176.538 175.510 -0.142 0.000 1.374 54 N CA 0.815 53.797 53.050 -0.113 0.000 0.763 54 N CB -0.437 37.990 38.487 -0.100 0.000 1.269 54 N HN 0.669 nan 8.380 nan 0.000 0.516 55 G N 0.304 108.938 108.800 -0.277 0.000 2.184 55 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.264 55 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.264 55 G C -0.340 174.364 174.900 -0.328 0.000 0.975 55 G CA 0.362 45.258 45.100 -0.340 0.000 0.642 55 G HN 0.637 nan 8.290 nan 0.000 0.536 56 D N 1.492 121.723 120.400 -0.282 0.000 2.506 56 D HA 0.421 5.061 4.640 -0.000 0.000 0.234 56 D C 0.881 177.079 176.300 -0.170 0.000 1.143 56 D CA 1.604 55.507 54.000 -0.161 0.000 0.871 56 D CB 0.646 41.372 40.800 -0.123 0.000 1.190 56 D HN 0.677 nan 8.370 nan 0.000 0.459 57 T N -0.448 114.079 114.554 -0.045 0.000 2.900 57 T HA 0.698 5.047 4.350 -0.000 0.000 0.303 57 T C -0.938 173.739 174.700 -0.038 0.000 1.142 57 T CA -0.848 61.223 62.100 -0.048 0.000 1.007 57 T CB 1.478 70.359 68.868 0.021 0.000 1.156 57 T HN 0.183 nan 8.240 nan 0.000 0.490 58 S N 0.581 116.180 115.700 -0.168 0.000 2.537 58 S HA 0.706 5.176 4.470 -0.000 0.000 0.270 58 S C -1.881 172.501 174.600 -0.365 0.000 1.142 58 S CA -0.834 57.345 58.200 -0.036 0.000 0.870 58 S CB 1.039 64.341 63.200 0.170 0.000 1.112 58 S HN 0.735 nan 8.310 nan 0.000 0.466 59 Y N 0.900 121.163 120.300 -0.060 0.000 2.570 59 Y HA 0.501 5.050 4.550 -0.000 0.000 0.345 59 Y C 0.289 176.062 175.900 -0.211 0.000 1.014 59 Y CA -1.071 56.892 58.100 -0.227 0.000 1.063 59 Y CB 1.031 39.443 38.460 -0.081 0.000 1.272 59 Y HN 0.613 nan 8.280 nan 0.000 0.477 60 N N 1.953 120.576 118.700 -0.127 0.000 2.431 60 N HA -0.038 4.702 4.740 -0.000 0.000 0.265 60 N C 0.886 176.546 175.510 0.251 0.000 1.184 60 N CA 0.421 53.548 53.050 0.128 0.000 0.943 60 N CB 1.055 39.730 38.487 0.313 0.000 1.080 60 N HN 0.863 nan 8.380 nan 0.000 0.477 61 Q N 3.694 123.616 119.800 0.203 0.000 2.242 61 Q HA -0.271 4.069 4.340 -0.000 0.000 0.211 61 Q C 1.137 177.192 176.000 0.091 0.000 0.992 61 Q CA 2.078 57.965 55.803 0.139 0.000 0.889 61 Q CB 0.053 28.857 28.738 0.111 0.000 0.913 61 Q HN 0.763 nan 8.270 nan 0.000 0.422 62 K N -1.539 118.907 120.400 0.077 0.000 2.555 62 K HA -0.071 4.249 4.320 -0.000 0.000 0.193 62 K C 0.208 176.644 176.600 -0.273 0.000 1.032 62 K CA 0.870 57.088 56.287 -0.115 0.000 1.004 62 K CB 0.210 32.582 32.500 -0.213 0.000 0.804 62 K HN 0.182 nan 8.250 nan 0.000 0.496 63 F N 0.615 120.578 119.950 0.022 0.000 2.781 63 F HA 0.290 4.817 4.527 -0.000 0.000 0.322 63 F C 0.884 176.643 175.800 -0.070 0.000 1.108 63 F CA -0.788 57.213 58.000 0.003 0.000 1.179 63 F CB 0.797 39.820 39.000 0.037 0.000 1.072 63 F HN -0.127 nan 8.300 nan 0.000 0.545 64 K N 0.724 121.162 120.400 0.064 0.000 2.743 64 K HA -0.043 4.277 4.320 -0.000 0.000 0.219 64 K C -0.081 176.417 176.600 -0.170 0.000 1.003 64 K CA 0.743 56.956 56.287 -0.124 0.000 1.156 64 K CB -0.114 32.360 32.500 -0.044 0.000 0.932 64 K HN 0.197 nan 8.250 nan 0.000 0.490 65 D N -1.106 119.225 120.400 -0.116 0.000 2.690 65 D HA -0.015 4.625 4.640 -0.000 0.000 0.235 65 D C 1.159 177.408 176.300 -0.084 0.000 1.327 65 D CA -0.115 53.824 54.000 -0.102 0.000 1.264 65 D CB 0.070 40.832 40.800 -0.062 0.000 1.574 65 D HN -0.087 nan 8.370 nan 0.000 0.421 66 K N 1.140 121.529 120.400 -0.018 0.000 2.152 66 K HA 0.040 4.360 4.320 -0.000 0.000 0.206 66 K C 0.602 177.190 176.600 -0.020 0.000 1.048 66 K CA 0.562 56.861 56.287 0.019 0.000 0.933 66 K CB -0.016 32.566 32.500 0.138 0.000 0.721 66 K HN 0.175 nan 8.250 nan 0.000 0.447 67 A N 0.135 122.931 122.820 -0.040 0.000 2.374 67 A HA 0.569 4.889 4.320 -0.000 0.000 0.317 67 A C -0.865 176.628 177.584 -0.153 0.000 1.094 67 A CA -0.464 51.527 52.037 -0.078 0.000 0.765 67 A CB 1.546 20.540 19.000 -0.010 0.000 1.268 67 A HN 0.047 nan 8.150 nan 0.000 0.438 68 T N 2.899 117.412 114.554 -0.068 0.000 2.985 68 T HA 0.418 4.767 4.350 -0.000 0.000 0.315 68 T C -0.740 174.009 174.700 0.081 0.000 1.001 68 T CA -0.377 61.722 62.100 -0.001 0.000 1.016 68 T CB 0.319 69.151 68.868 -0.061 0.000 0.993 68 T HN 0.369 nan 8.240 nan 0.000 0.454 69 L N 3.154 124.548 121.223 0.284 0.000 2.417 69 L HA 0.741 5.081 4.340 -0.000 0.000 0.268 69 L C 0.905 177.819 176.870 0.073 0.000 1.158 69 L CA 0.512 55.412 54.840 0.100 0.000 0.819 69 L CB 0.417 42.559 42.059 0.137 0.000 1.112 69 L HN 0.742 nan 8.230 nan 0.000 0.458 70 T N 0.153 114.590 114.554 -0.194 0.000 2.700 70 T HA 0.857 5.207 4.350 -0.000 0.000 0.307 70 T C -1.445 172.812 174.700 -0.738 0.000 1.580 70 T CA -0.472 61.413 62.100 -0.357 0.000 0.992 70 T CB 1.945 70.783 68.868 -0.050 0.000 1.577 70 T HN 0.798 nan 8.240 nan 0.000 0.496 71 A N 0.770 123.256 122.820 -0.557 0.000 2.599 71 A HA 0.655 4.974 4.320 -0.000 0.000 0.294 71 A C -2.203 175.399 177.584 0.030 0.000 1.055 71 A CA -0.637 51.215 52.037 -0.309 0.000 0.683 71 A CB 1.655 20.395 19.000 -0.434 0.000 1.278 71 A HN 0.692 nan 8.150 nan 0.000 0.412 72 D N 1.056 121.445 120.400 -0.018 0.000 2.373 72 D HA 0.341 4.981 4.640 -0.000 0.000 0.227 72 D C 0.765 177.011 176.300 -0.091 0.000 1.091 72 D CA -0.221 53.789 54.000 0.016 0.000 0.840 72 D CB 1.160 41.975 40.800 0.024 0.000 1.060 72 D HN 0.469 nan 8.370 nan 0.000 0.502 73 K N 1.350 121.783 120.400 0.056 0.000 2.148 73 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 73 K C 1.905 178.429 176.600 -0.127 0.000 1.050 73 K CA 1.061 57.374 56.287 0.043 0.000 0.942 73 K CB 0.125 32.745 32.500 0.200 0.000 0.724 73 K HN 0.455 nan 8.250 nan 0.000 0.446 74 S N 1.018 116.667 115.700 -0.084 0.000 2.355 74 S HA -0.127 4.343 4.470 -0.000 0.000 0.222 74 S C 2.040 176.550 174.600 -0.150 0.000 1.031 74 S CA 1.550 59.698 58.200 -0.086 0.000 0.993 74 S CB -0.369 62.807 63.200 -0.040 0.000 0.859 74 S HN 0.269 nan 8.310 nan 0.000 0.453 75 S N 1.274 116.867 115.700 -0.180 0.000 2.593 75 S HA 0.237 4.707 4.470 -0.000 0.000 0.217 75 S C 0.637 175.026 174.600 -0.352 0.000 0.966 75 S CA 0.126 58.205 58.200 -0.202 0.000 0.914 75 S CB -0.945 62.176 63.200 -0.131 0.000 0.776 75 S HN 0.641 nan 8.310 nan 0.000 0.523 76 N N 1.755 120.101 118.700 -0.590 0.000 2.741 76 N HA -0.142 4.597 4.740 -0.000 0.000 0.250 76 N C -0.453 174.463 175.510 -0.989 0.000 1.115 76 N CA 1.079 53.466 53.050 -1.104 0.000 0.724 76 N CB -1.369 36.722 38.487 -0.661 0.000 1.090 76 N HN 0.825 nan 8.380 nan 0.000 0.558 77 T N -2.351 111.775 114.554 -0.712 0.000 2.859 77 T HA 0.785 5.135 4.350 -0.000 0.000 0.281 77 T C 0.072 174.518 174.700 -0.423 0.000 1.005 77 T CA -0.322 61.475 62.100 -0.505 0.000 1.025 77 T CB 2.546 71.056 68.868 -0.595 0.000 0.977 77 T HN 0.295 nan 8.240 nan 0.000 0.458 78 A N 2.112 124.821 122.820 -0.185 0.000 2.294 78 A HA 0.834 5.154 4.320 -0.000 0.000 0.330 78 A C -1.398 176.085 177.584 -0.167 0.000 1.133 78 A CA -0.822 51.188 52.037 -0.045 0.000 0.836 78 A CB 0.586 19.735 19.000 0.249 0.000 1.190 78 A HN 0.838 nan 8.150 nan 0.000 0.492 79 Y N -0.926 119.395 120.300 0.035 0.000 2.638 79 Y HA 0.716 5.266 4.550 -0.000 0.000 0.339 79 Y C -0.166 175.487 175.900 -0.411 0.000 1.084 79 Y CA -0.914 57.126 58.100 -0.101 0.000 1.068 79 Y CB 2.307 40.675 38.460 -0.153 0.000 1.294 79 Y HN 0.713 nan 8.280 nan 0.000 0.480 80 M N 2.843 122.199 119.600 -0.407 0.000 2.234 80 M HA 0.366 4.846 4.480 -0.000 0.000 0.267 80 M C -1.984 174.064 176.300 -0.420 0.000 1.022 80 M CA -0.586 54.316 55.300 -0.664 0.000 0.993 80 M CB 1.581 33.335 32.600 -1.410 0.000 1.836 80 M HN 0.817 nan 8.290 nan 0.000 0.479 81 Q N 4.645 124.272 119.800 -0.289 0.000 2.248 81 Q HA 0.896 5.235 4.340 -0.000 0.000 0.263 81 Q C -1.966 173.909 176.000 -0.209 0.000 1.007 81 Q CA -0.674 54.989 55.803 -0.234 0.000 0.877 81 Q CB 2.204 30.829 28.738 -0.188 0.000 1.315 81 Q HN 0.704 nan 8.270 nan 0.000 0.454 82 L N 1.878 123.091 121.223 -0.017 0.000 2.643 82 L HA 0.540 4.880 4.340 -0.000 0.000 0.257 82 L C -0.872 176.003 176.870 0.010 0.000 0.922 82 L CA -0.108 54.731 54.840 -0.002 0.000 0.909 82 L CB 1.604 43.659 42.059 -0.008 0.000 1.424 82 L HN 1.176 nan 8.230 nan 0.000 0.422 83 T N -2.477 112.092 114.554 0.025 0.000 2.831 83 T HA 0.517 4.867 4.350 -0.000 0.000 0.287 83 T C 1.004 175.728 174.700 0.039 0.000 1.070 83 T CA -0.072 62.043 62.100 0.025 0.000 1.010 83 T CB 1.653 70.534 68.868 0.022 0.000 1.264 83 T HN 0.344 nan 8.240 nan 0.000 0.532 84 S N 0.198 115.918 115.700 0.034 0.000 2.365 84 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 84 S C 1.756 176.389 174.600 0.056 0.000 1.039 84 S CA 1.635 59.859 58.200 0.040 0.000 1.033 84 S CB -0.597 62.621 63.200 0.031 0.000 0.887 84 S HN 0.792 nan 8.310 nan 0.000 0.447 85 E N 0.492 120.724 120.200 0.054 0.000 2.396 85 E HA -0.156 4.194 4.350 -0.000 0.000 0.200 85 E C 0.873 177.539 176.600 0.109 0.000 1.023 85 E CA 0.741 57.181 56.400 0.068 0.000 0.857 85 E CB -0.133 29.597 29.700 0.051 0.000 0.775 85 E HN 0.407 nan 8.360 nan 0.000 0.525 86 D N 0.162 120.635 120.400 0.122 0.000 2.317 86 D HA -0.017 4.623 4.640 -0.000 0.000 0.211 86 D C 0.188 176.636 176.300 0.246 0.000 0.966 86 D CA 0.389 54.507 54.000 0.197 0.000 0.876 86 D CB 0.071 40.956 40.800 0.142 0.000 0.927 86 D HN -0.131 nan 8.370 nan 0.000 0.519 87 S N 0.549 116.345 115.700 0.161 0.000 2.506 87 S HA 0.435 4.905 4.470 -0.000 0.000 0.291 87 S C 0.298 174.977 174.600 0.131 0.000 1.230 87 S CA -0.127 58.163 58.200 0.150 0.000 1.107 87 S CB 0.575 63.832 63.200 0.094 0.000 0.942 87 S HN 0.325 nan 8.310 nan 0.000 0.502 88 A N 3.671 126.571 122.820 0.133 0.000 2.809 88 A HA 0.757 5.076 4.320 -0.000 0.000 0.310 88 A C -1.570 175.971 177.584 -0.071 0.000 1.138 88 A CA -0.580 51.444 52.037 -0.022 0.000 0.610 88 A CB 0.834 19.733 19.000 -0.167 0.000 1.432 88 A HN 0.512 nan 8.150 nan 0.000 0.597 89 V N 0.833 120.617 119.914 -0.218 0.000 2.483 89 V HA 0.520 4.640 4.120 -0.000 0.000 0.297 89 V C -1.733 174.198 176.094 -0.272 0.000 1.027 89 V CA -0.269 61.940 62.300 -0.151 0.000 0.855 89 V CB 1.048 32.821 31.823 -0.083 0.000 0.995 89 V HN 0.633 nan 8.190 nan 0.000 0.424 90 Y N 4.582 124.934 120.300 0.086 0.000 2.330 90 Y HA 0.634 5.184 4.550 -0.000 0.000 0.336 90 Y C -0.360 175.647 175.900 0.178 0.000 1.036 90 Y CA -0.626 57.613 58.100 0.232 0.000 1.125 90 Y CB 1.139 39.761 38.460 0.270 0.000 1.194 90 Y HN 0.519 nan 8.280 nan 0.000 0.469 91 Y N 1.714 122.240 120.300 0.377 0.000 2.429 91 Y HA 0.556 5.106 4.550 -0.000 0.000 0.342 91 Y C -0.055 175.754 175.900 -0.152 0.000 1.004 91 Y CA -1.273 56.941 58.100 0.189 0.000 1.075 91 Y CB 1.567 40.208 38.460 0.302 0.000 1.214 91 Y HN 0.743 nan 8.280 nan 0.000 0.455 92 c N 1.075 119.436 118.600 -0.398 0.000 2.382 92 c HA 1.018 5.588 4.570 -0.000 0.000 0.327 92 c C -0.208 173.509 174.090 -0.622 0.000 1.250 92 c CA -0.696 54.972 56.329 -1.101 0.000 1.707 92 c CB 0.038 41.570 42.510 -1.629 0.000 2.272 92 c HN 0.996 nan 8.230 nan 0.000 0.506 93 A N 3.416 125.825 122.820 -0.686 0.000 2.539 93 A HA 0.866 5.185 4.320 -0.000 0.000 0.296 93 A C -0.727 176.499 177.584 -0.596 0.000 1.073 93 A CA -0.713 50.922 52.037 -0.669 0.000 0.700 93 A CB 1.285 19.604 19.000 -1.135 0.000 1.296 93 A HN 1.049 nan 8.150 nan 0.000 0.405 94 R N 0.649 120.898 120.500 -0.418 0.000 2.486 94 R HA 0.531 4.871 4.340 -0.000 0.000 0.286 94 R C -0.080 176.035 176.300 -0.307 0.000 0.999 94 R CA -0.092 55.772 56.100 -0.392 0.000 0.993 94 R CB 1.199 31.295 30.300 -0.341 0.000 1.084 94 R HN 0.773 nan 8.270 nan 0.000 0.487 95 S N 1.700 117.219 115.700 -0.302 0.000 2.513 95 S HA 0.179 4.649 4.470 -0.000 0.000 0.276 95 S C 1.288 175.936 174.600 0.080 0.000 1.254 95 S CA -0.203 57.959 58.200 -0.063 0.000 1.053 95 S CB 1.312 64.444 63.200 -0.114 0.000 0.958 95 S HN 0.761 nan 8.310 nan 0.000 0.491 96 G N 3.725 112.572 108.800 0.079 0.000 2.422 96 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.218 96 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.218 96 G C 1.147 176.074 174.900 0.045 0.000 1.146 96 G CA 0.565 45.694 45.100 0.049 0.000 0.769 96 G HN 0.929 nan 8.290 nan 0.000 0.547 97 G N 0.163 108.959 108.800 -0.006 0.000 3.124 97 G HA2 0.298 4.258 3.960 -0.000 0.000 0.212 97 G HA3 0.298 4.258 3.960 -0.000 0.000 0.212 97 G C 1.133 175.890 174.900 -0.238 0.000 1.181 97 G CA 1.334 46.363 45.100 -0.119 0.000 0.803 97 G HN 1.355 nan 8.290 nan 0.000 0.529 98 S N 0.100 115.698 115.700 -0.170 0.000 4.158 98 S HA -0.424 4.046 4.470 -0.000 0.000 0.542 98 S C 1.293 175.722 174.600 -0.286 0.000 1.865 98 S CA 1.743 59.649 58.200 -0.491 0.000 4.248 98 S CB -1.835 60.873 63.200 -0.820 0.000 0.232 98 S HN 1.582 nan 8.310 nan 0.000 0.455 99 Y N 1.799 121.944 120.300 -0.259 0.000 3.007 99 Y HA 0.752 5.302 4.550 -0.000 0.000 0.390 99 Y C -0.094 175.752 175.900 -0.090 0.000 1.065 99 Y CA -1.409 56.589 58.100 -0.170 0.000 1.845 99 Y CB -0.741 37.623 38.460 -0.158 0.000 1.828 99 Y HN 0.350 nan 8.280 nan 0.000 0.458 100 F N 2.356 122.371 119.950 0.110 0.000 2.359 100 F HA 0.257 4.784 4.527 -0.000 0.000 0.370 100 F C 0.648 176.510 175.800 0.105 0.000 1.077 100 F CA -2.557 55.508 58.000 0.108 0.000 1.136 100 F CB 0.636 39.657 39.000 0.036 0.000 1.387 100 F HN 0.280 nan 8.300 nan 0.000 0.468 101 D N 0.605 121.049 120.400 0.073 0.000 2.218 101 D HA -0.184 4.456 4.640 -0.000 0.000 0.204 101 D C -0.284 175.687 176.300 -0.548 0.000 0.976 101 D CA 1.650 55.483 54.000 -0.277 0.000 0.853 101 D CB -0.206 40.326 40.800 -0.447 0.000 0.939 101 D HN 0.258 nan 8.370 nan 0.000 0.481 102 Y N -1.892 118.476 120.300 0.114 0.000 2.470 102 Y HA 0.453 5.002 4.550 -0.000 0.000 0.341 102 Y C -1.028 174.930 175.900 0.097 0.000 1.021 102 Y CA -1.396 56.779 58.100 0.124 0.000 1.025 102 Y CB 1.305 39.726 38.460 -0.065 0.000 1.266 102 Y HN -0.200 nan 8.280 nan 0.000 0.448 103 W N 1.097 122.503 121.300 0.176 0.000 2.689 103 W HA 0.728 5.388 4.660 -0.000 0.000 0.340 103 W C 0.470 177.075 176.519 0.143 0.000 1.060 103 W CA -1.194 56.233 57.345 0.138 0.000 1.218 103 W CB 1.525 31.048 29.460 0.105 0.000 1.410 103 W HN 0.698 nan 8.180 nan 0.000 0.528 104 G N 0.402 109.382 108.800 0.299 0.000 2.588 104 G HA2 0.280 4.240 3.960 -0.000 0.000 0.278 104 G HA3 0.280 4.240 3.960 -0.000 0.000 0.278 104 G C 0.471 175.570 174.900 0.333 0.000 1.307 104 G CA -0.340 44.893 45.100 0.221 0.000 1.016 104 G HN 0.628 nan 8.290 nan 0.000 0.503 105 Q N -1.533 118.390 119.800 0.204 0.000 2.389 105 Q HA 0.388 4.728 4.340 -0.000 0.000 0.204 105 Q C 0.942 176.988 176.000 0.077 0.000 0.944 105 Q CA 0.530 56.443 55.803 0.183 0.000 0.908 105 Q CB 0.187 28.988 28.738 0.106 0.000 1.002 105 Q HN 1.488 nan 8.270 nan 0.000 0.493 106 G N -0.055 108.709 108.800 -0.061 0.000 3.067 106 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 106 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 106 G C -0.760 174.048 174.900 -0.154 0.000 1.119 106 G CA -0.368 44.477 45.100 -0.426 0.000 0.790 106 G HN 0.102 nan 8.290 nan 0.000 0.605 107 T N 2.406 116.926 114.554 -0.057 0.000 2.779 107 T HA 0.660 5.010 4.350 -0.000 0.000 0.280 107 T C 0.432 175.183 174.700 0.086 0.000 0.987 107 T CA -0.093 62.044 62.100 0.062 0.000 0.966 107 T CB 1.376 70.337 68.868 0.154 0.000 0.933 107 T HN 0.743 nan 8.240 nan 0.000 0.442 108 T N 4.381 118.975 114.554 0.066 0.000 2.728 108 T HA 0.410 4.759 4.350 -0.000 0.000 0.296 108 T C -0.188 174.589 174.700 0.128 0.000 0.940 108 T CA -0.593 61.558 62.100 0.086 0.000 1.013 108 T CB 0.413 69.310 68.868 0.048 0.000 0.912 108 T HN 0.300 nan 8.240 nan 0.000 0.484 109 L N 4.268 125.617 121.223 0.210 0.000 2.312 109 L HA 0.614 4.954 4.340 -0.000 0.000 0.281 109 L C -0.183 176.767 176.870 0.134 0.000 1.070 109 L CA 0.258 55.204 54.840 0.176 0.000 0.805 109 L CB 1.141 43.340 42.059 0.233 0.000 1.174 109 L HN 0.578 nan 8.230 nan 0.000 0.434 110 T N 4.235 118.840 114.554 0.084 0.000 2.861 110 T HA 0.600 4.950 4.350 -0.000 0.000 0.287 110 T C -0.907 173.822 174.700 0.050 0.000 1.003 110 T CA -0.465 61.675 62.100 0.066 0.000 0.977 110 T CB 1.668 70.565 68.868 0.049 0.000 0.996 110 T HN 0.351 nan 8.240 nan 0.000 0.448 111 V N 2.644 122.587 119.914 0.049 0.000 2.378 111 V HA 0.806 4.926 4.120 -0.000 0.000 0.288 111 V C 0.000 176.111 176.094 0.028 0.000 1.016 111 V CA -0.184 62.137 62.300 0.035 0.000 0.840 111 V CB 1.338 33.185 31.823 0.040 0.000 0.994 111 V HN 0.987 nan 8.190 nan 0.000 0.431 112 S N 3.230 118.943 115.700 0.020 0.000 2.703 112 S HA 0.797 5.267 4.470 -0.000 0.000 0.273 112 S C -0.844 173.763 174.600 0.012 0.000 1.178 112 S CA -0.330 57.880 58.200 0.017 0.000 0.838 112 S CB 2.216 65.427 63.200 0.019 0.000 1.178 112 S HN 0.660 nan 8.310 nan 0.000 0.494 113 S N 0.000 115.706 115.700 0.010 0.000 2.498 113 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 113 S CA 0.000 58.204 58.200 0.007 0.000 1.107 113 S CB 0.000 63.204 63.200 0.006 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517