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 2xa3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVQLQESGGG LVQAGGSLRL ScTVSARTSS SHDMGWFRQA PGKEREFVAA DATA SEQUENCE IWSGGTTNYV DSVKGRFDIS KDNAKNAVYL QLKPEDTAVY YcAAKWRPLY DATA SEQUENCE NYWGQGTQVT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.274 177.584 -0.516 0.000 1.274 1 A CA 0.000 51.867 52.037 -0.283 0.000 0.836 1 A CB 0.000 18.933 19.000 -0.111 0.000 0.831 2 V N 2.098 121.388 119.914 -1.040 0.000 2.435 2 V HA 0.501 4.591 4.120 -0.051 0.000 0.290 2 V C -0.009 175.804 176.094 -0.468 0.000 1.030 2 V CA -0.310 61.522 62.300 -0.780 0.000 0.881 2 V CB 1.493 32.710 31.823 -1.010 0.000 0.983 2 V HN 0.882 nan 8.190 nan 0.000 0.445 3 Q N 3.826 123.459 119.800 -0.277 0.000 2.266 3 Q HA 0.784 5.094 4.340 -0.051 0.000 0.261 3 Q C -1.552 174.357 176.000 -0.151 0.000 0.985 3 Q CA -0.736 54.976 55.803 -0.150 0.000 0.873 3 Q CB 2.440 31.122 28.738 -0.093 0.000 1.306 3 Q HN 0.508 nan 8.270 nan 0.000 0.447 4 L N 1.046 122.212 121.223 -0.095 0.000 2.350 4 L HA 0.530 4.839 4.340 -0.051 0.000 0.260 4 L C -0.903 175.942 176.870 -0.041 0.000 1.015 4 L CA -0.597 54.178 54.840 -0.108 0.000 0.821 4 L CB 2.165 44.133 42.059 -0.151 0.000 1.370 4 L HN 0.544 nan 8.230 nan 0.000 0.416 5 Q N 0.812 120.589 119.800 -0.039 0.000 2.280 5 Q HA 0.457 4.766 4.340 -0.051 0.000 0.259 5 Q C -1.562 174.457 176.000 0.033 0.000 0.964 5 Q CA -0.624 55.185 55.803 0.010 0.000 0.844 5 Q CB 1.905 30.651 28.738 0.014 0.000 1.334 5 Q HN 0.603 nan 8.270 nan 0.000 0.423 6 E N 1.118 121.364 120.200 0.077 0.000 2.366 6 E HA 0.414 4.734 4.350 -0.051 0.000 0.266 6 E C -0.706 175.967 176.600 0.122 0.000 1.051 6 E CA 0.137 56.632 56.400 0.157 0.000 0.884 6 E CB 1.296 31.127 29.700 0.218 0.000 1.006 6 E HN 0.592 nan 8.360 nan 0.000 0.417 7 S N 0.497 116.280 115.700 0.139 0.000 2.661 7 S HA 0.891 5.330 4.470 -0.051 0.000 0.285 7 S C 0.196 174.838 174.600 0.069 0.000 1.138 7 S CA -0.518 57.734 58.200 0.087 0.000 0.855 7 S CB 1.609 64.853 63.200 0.074 0.000 1.136 7 S HN 1.025 nan 8.310 nan 0.000 0.484 8 G N -0.837 107.980 108.800 0.028 0.000 2.795 8 G HA2 0.453 4.382 3.960 -0.051 0.000 0.664 8 G HA3 0.453 4.382 3.960 -0.051 0.000 0.664 8 G C 0.326 175.202 174.900 -0.041 0.000 1.381 8 G CA -0.077 45.013 45.100 -0.018 0.000 0.853 8 G HN 2.775 nan 8.290 nan 0.000 0.545 9 G N -2.027 106.721 108.800 -0.086 0.000 2.353 9 G HA2 0.615 4.544 3.960 -0.051 0.000 0.615 9 G HA3 0.615 4.544 3.960 -0.051 0.000 0.615 9 G C 0.691 175.549 174.900 -0.070 0.000 1.280 9 G CA 0.969 46.014 45.100 -0.091 0.000 1.000 9 G HN 3.200 nan 8.290 nan 0.000 0.516 10 G N -1.892 106.875 108.800 -0.054 0.000 2.318 10 G HA2 0.494 4.423 3.960 -0.051 0.000 0.367 10 G HA3 0.494 4.423 3.960 -0.051 0.000 0.367 10 G C -1.334 173.544 174.900 -0.037 0.000 1.260 10 G CA 0.301 45.379 45.100 -0.037 0.000 1.055 10 G HN 2.154 nan 8.290 nan 0.000 0.484 11 L N 0.150 121.357 121.223 -0.028 0.000 2.317 11 L HA 0.860 5.169 4.340 -0.051 0.000 0.281 11 L C -0.090 176.763 176.870 -0.029 0.000 1.024 11 L CA -0.794 54.033 54.840 -0.021 0.000 0.810 11 L CB 1.620 43.673 42.059 -0.011 0.000 1.240 11 L HN 0.884 nan 8.230 nan 0.000 0.427 12 V N 4.135 124.032 119.914 -0.028 0.000 2.841 12 V HA 0.425 4.514 4.120 -0.051 0.000 0.310 12 V C -0.439 175.645 176.094 -0.017 0.000 1.090 12 V CA -0.876 61.405 62.300 -0.031 0.000 0.930 12 V CB 1.933 33.726 31.823 -0.051 0.000 1.014 12 V HN 0.751 nan 8.190 nan 0.000 0.425 13 Q N 1.946 121.737 119.800 -0.015 0.000 2.352 13 Q HA 0.576 4.885 4.340 -0.051 0.000 0.260 13 Q C 0.455 176.453 176.000 -0.003 0.000 0.976 13 Q CA -0.146 55.653 55.803 -0.007 0.000 0.881 13 Q CB 1.189 29.923 28.738 -0.008 0.000 1.235 13 Q HN 0.981 nan 8.270 nan 0.000 0.419 14 A N 1.441 124.263 122.820 0.004 0.000 2.587 14 A HA 0.317 4.607 4.320 -0.051 0.000 0.235 14 A C 1.254 178.841 177.584 0.005 0.000 1.044 14 A CA 0.862 52.904 52.037 0.010 0.000 0.754 14 A CB -0.607 18.400 19.000 0.012 0.000 0.968 14 A HN 1.037 nan 8.150 nan 0.000 0.509 15 G N 1.298 110.104 108.800 0.009 0.000 2.241 15 G HA2 -0.022 3.907 3.960 -0.051 0.000 0.244 15 G HA3 -0.022 3.907 3.960 -0.051 0.000 0.244 15 G C 1.034 175.932 174.900 -0.002 0.000 0.998 15 G CA 0.620 45.723 45.100 0.004 0.000 0.621 15 G HN 1.980 nan 8.290 nan 0.000 0.519 16 G N -0.201 108.594 108.800 -0.008 0.000 2.535 16 G HA2 0.718 4.648 3.960 -0.051 0.000 0.282 16 G HA3 0.718 4.648 3.960 -0.051 0.000 0.282 16 G C 0.256 175.135 174.900 -0.035 0.000 1.350 16 G CA 0.912 45.999 45.100 -0.023 0.000 1.039 16 G HN 1.735 nan 8.290 nan 0.000 0.509 17 S N -1.690 113.975 115.700 -0.057 0.000 2.569 17 S HA 0.757 5.196 4.470 -0.051 0.000 0.280 17 S C -1.055 173.472 174.600 -0.122 0.000 1.111 17 S CA -0.778 57.368 58.200 -0.090 0.000 0.887 17 S CB 1.939 65.093 63.200 -0.077 0.000 1.095 17 S HN 1.048 nan 8.310 nan 0.000 0.476 18 L N 1.099 122.212 121.223 -0.184 0.000 2.505 18 L HA 0.646 4.955 4.340 -0.051 0.000 0.259 18 L C -1.092 175.621 176.870 -0.262 0.000 0.952 18 L CA -0.645 54.072 54.840 -0.205 0.000 0.840 18 L CB 2.050 43.970 42.059 -0.232 0.000 1.358 18 L HN 0.959 nan 8.230 nan 0.000 0.409 19 R N 4.298 124.674 120.500 -0.206 0.000 2.460 19 R HA 0.694 5.003 4.340 -0.051 0.000 0.303 19 R C -1.582 174.596 176.300 -0.204 0.000 0.968 19 R CA -0.606 55.369 56.100 -0.208 0.000 0.889 19 R CB 1.307 31.533 30.300 -0.124 0.000 1.123 19 R HN 0.665 nan 8.270 nan 0.000 0.455 20 L N 2.275 123.320 121.223 -0.297 0.000 2.325 20 L HA 0.479 4.789 4.340 -0.051 0.000 0.278 20 L C -0.240 176.639 176.870 0.016 0.000 1.023 20 L CA -0.724 53.963 54.840 -0.254 0.000 0.811 20 L CB 2.096 43.754 42.059 -0.668 0.000 1.249 20 L HN 0.641 nan 8.230 nan 0.000 0.431 21 S N 0.541 116.360 115.700 0.198 0.000 2.566 21 S HA 0.529 4.968 4.470 -0.051 0.000 0.298 21 S C -1.141 173.658 174.600 0.332 0.000 1.083 21 S CA -0.567 57.801 58.200 0.279 0.000 0.978 21 S CB 2.151 65.491 63.200 0.233 0.000 1.073 21 S HN 0.694 nan 8.310 nan 0.000 0.491 22 c N 2.753 121.458 118.600 0.175 0.000 2.397 22 c HA 0.706 5.245 4.570 -0.051 0.000 0.325 22 c C -0.331 173.711 174.090 -0.080 0.000 1.201 22 c CA -0.263 56.080 56.329 0.024 0.000 1.377 22 c CB 0.005 42.393 42.510 -0.203 0.000 2.038 22 c HN 0.869 nan 8.230 nan 0.000 0.457 23 T N 5.292 119.813 114.554 -0.055 0.000 2.743 23 T HA 0.452 4.772 4.350 -0.051 0.000 0.292 23 T C -0.134 174.510 174.700 -0.094 0.000 0.972 23 T CA -0.132 61.937 62.100 -0.053 0.000 0.967 23 T CB 1.199 70.062 68.868 -0.009 0.000 0.926 23 T HN 0.708 nan 8.240 nan 0.000 0.459 24 V N 3.248 123.088 119.914 -0.124 0.000 2.966 24 V HA 0.474 4.563 4.120 -0.051 0.000 0.317 24 V C 0.384 176.398 176.094 -0.133 0.000 1.070 24 V CA -0.617 61.567 62.300 -0.193 0.000 1.008 24 V CB 1.939 33.541 31.823 -0.367 0.000 1.070 24 V HN 0.970 nan 8.190 nan 0.000 0.457 25 S N 3.525 119.124 115.700 -0.168 0.000 2.593 25 S HA 0.103 4.542 4.470 -0.051 0.000 0.300 25 S C 1.322 175.880 174.600 -0.070 0.000 1.267 25 S CA 0.266 58.393 58.200 -0.122 0.000 1.065 25 S CB 1.017 64.116 63.200 -0.167 0.000 0.807 25 S HN 1.149 nan 8.310 nan 0.000 0.499 26 A N 4.399 127.203 122.820 -0.027 0.000 1.978 26 A HA -0.117 4.172 4.320 -0.051 0.000 0.220 26 A C 1.773 179.375 177.584 0.029 0.000 1.170 26 A CA 1.129 53.175 52.037 0.014 0.000 0.636 26 A CB -0.184 18.825 19.000 0.015 0.000 0.810 26 A HN 0.793 nan 8.150 nan 0.000 0.448 27 R N -0.058 120.444 120.500 0.003 0.000 2.515 27 R HA 0.132 4.442 4.340 -0.051 0.000 0.294 27 R C -0.505 175.812 176.300 0.028 0.000 1.021 27 R CA -0.104 56.011 56.100 0.023 0.000 1.081 27 R CB 0.017 30.325 30.300 0.013 0.000 1.263 27 R HN 0.262 nan 8.270 nan 0.000 0.557 28 T N 1.798 116.352 114.554 -0.001 0.000 2.902 28 T HA -0.006 4.314 4.350 -0.051 0.000 0.301 28 T C 0.825 175.625 174.700 0.167 0.000 1.012 28 T CA 0.128 62.205 62.100 -0.039 0.000 1.151 28 T CB 0.962 69.678 68.868 -0.254 0.000 0.946 28 T HN 0.294 nan 8.240 nan 0.000 0.542 29 S N 2.285 118.151 115.700 0.277 0.000 2.624 29 S HA 0.145 4.584 4.470 -0.051 0.000 0.263 29 S C 1.758 176.667 174.600 0.516 0.000 1.287 29 S CA -0.204 58.207 58.200 0.353 0.000 0.990 29 S CB 0.760 64.160 63.200 0.334 0.000 0.950 29 S HN 0.757 nan 8.310 nan 0.000 0.561 30 S N 0.007 115.919 115.700 0.353 0.000 2.515 30 S HA -0.001 4.439 4.470 -0.051 0.000 0.231 30 S C 1.120 175.877 174.600 0.263 0.000 0.987 30 S CA 0.563 58.966 58.200 0.339 0.000 0.936 30 S CB -0.648 62.618 63.200 0.109 0.000 0.766 30 S HN 0.631 nan 8.310 nan 0.000 0.528 31 S N 1.723 117.483 115.700 0.101 0.000 4.069 31 S HA 0.314 4.753 4.470 -0.051 0.000 0.192 31 S C -0.915 173.272 174.600 -0.688 0.000 1.441 31 S CA -0.485 57.524 58.200 -0.318 0.000 0.994 31 S CB -0.724 62.208 63.200 -0.446 0.000 1.456 31 S HN 0.678 nan 8.310 nan 0.000 0.458 32 H N -0.113 118.919 119.070 -0.062 0.000 3.016 32 H HA 0.445 4.970 4.556 -0.051 0.000 0.362 32 H C -1.330 173.983 175.328 -0.025 0.000 1.233 32 H CA -0.921 55.077 56.048 -0.083 0.000 1.124 32 H CB 1.096 30.798 29.762 -0.099 0.000 1.850 32 H HN 0.186 nan 8.280 nan 0.000 0.549 33 D N 1.532 121.952 120.400 0.033 0.000 2.185 33 D HA 0.301 4.910 4.640 -0.051 0.000 0.247 33 D C -0.176 176.193 176.300 0.116 0.000 1.027 33 D CA -0.475 53.571 54.000 0.076 0.000 0.861 33 D CB 1.493 42.292 40.800 -0.001 0.000 1.202 33 D HN 0.222 nan 8.370 nan 0.000 0.453 34 M N 1.072 120.769 119.600 0.162 0.000 2.472 34 M HA 0.625 5.075 4.480 -0.051 0.000 0.331 34 M C 0.467 176.868 176.300 0.169 0.000 1.170 34 M CA -0.667 54.677 55.300 0.073 0.000 1.009 34 M CB 1.518 34.080 32.600 -0.063 0.000 1.672 34 M HN 0.424 nan 8.290 nan 0.000 0.453 35 G N 1.212 110.018 108.800 0.011 0.000 2.695 35 G HA2 0.711 4.640 3.960 -0.051 0.000 0.290 35 G HA3 0.711 4.640 3.960 -0.051 0.000 0.290 35 G C -2.581 172.110 174.900 -0.348 0.000 1.410 35 G CA -0.575 44.461 45.100 -0.107 0.000 0.844 35 G HN 0.676 nan 8.290 nan 0.000 0.478 36 W N -0.272 120.938 121.300 -0.150 0.000 2.702 36 W HA 0.743 5.383 4.660 -0.033 0.000 0.331 36 W C -0.863 175.517 176.519 -0.232 0.000 1.049 36 W CA -0.599 56.733 57.345 -0.021 0.000 1.230 36 W CB 2.053 31.532 29.460 0.032 0.000 1.408 36 W HN 0.331 nan 8.180 nan 0.000 0.492 37 F N 1.924 122.049 119.950 0.292 0.000 2.611 37 F HA 0.697 5.194 4.527 -0.051 0.000 0.324 37 F C 0.252 176.180 175.800 0.213 0.000 1.061 37 F CA -1.408 56.732 58.000 0.234 0.000 0.954 37 F CB 2.001 41.211 39.000 0.351 0.000 1.301 37 F HN 0.220 nan 8.300 nan 0.000 0.482 38 R N 1.112 121.746 120.500 0.224 0.000 2.707 38 R HA 0.635 4.944 4.340 -0.051 0.000 0.272 38 R C -2.007 174.332 176.300 0.065 0.000 1.011 38 R CA -1.023 55.036 56.100 -0.068 0.000 0.893 38 R CB 2.388 32.258 30.300 -0.718 0.000 1.233 38 R HN 0.730 nan 8.270 nan 0.000 0.464 39 Q N 1.799 121.642 119.800 0.072 0.000 2.263 39 Q HA 0.554 4.863 4.340 -0.051 0.000 0.266 39 Q C -1.680 174.351 176.000 0.052 0.000 1.002 39 Q CA -0.580 55.277 55.803 0.089 0.000 0.790 39 Q CB 2.431 31.259 28.738 0.151 0.000 1.272 39 Q HN 0.842 nan 8.270 nan 0.000 0.435 40 A N 4.760 127.600 122.820 0.032 0.000 2.304 40 A HA 0.701 4.991 4.320 -0.051 0.000 0.301 40 A C -2.471 175.135 177.584 0.037 0.000 1.132 40 A CA -1.588 50.471 52.037 0.036 0.000 0.819 40 A CB 0.339 19.359 19.000 0.033 0.000 1.094 40 A HN 0.558 nan 8.150 nan 0.000 0.492 41 P HA 0.224 nan 4.420 nan 0.000 0.262 41 P C 1.064 178.377 177.300 0.023 0.000 1.182 41 P CA 2.108 65.225 63.100 0.029 0.000 0.761 41 P CB 0.654 32.371 31.700 0.028 0.000 0.795 42 G N 1.584 110.394 108.800 0.017 0.000 2.241 42 G HA2 -0.192 3.737 3.960 -0.051 0.000 0.244 42 G HA3 -0.192 3.737 3.960 -0.051 0.000 0.244 42 G C 0.160 175.067 174.900 0.012 0.000 0.998 42 G CA -0.081 45.027 45.100 0.013 0.000 0.621 42 G HN 0.495 nan 8.290 nan 0.000 0.519 43 K N 0.679 121.088 120.400 0.016 0.000 2.238 43 K HA 0.636 4.925 4.320 -0.051 0.000 0.239 43 K C 0.050 176.659 176.600 0.014 0.000 0.987 43 K CA -0.820 55.478 56.287 0.018 0.000 0.857 43 K CB 1.126 33.640 32.500 0.024 0.000 1.154 43 K HN 0.181 nan 8.250 nan 0.000 0.439 44 E N 1.571 121.781 120.200 0.017 0.000 2.343 44 E HA 0.082 4.401 4.350 -0.051 0.000 0.269 44 E C 0.245 176.864 176.600 0.031 0.000 1.047 44 E CA -0.314 56.094 56.400 0.012 0.000 0.874 44 E CB 0.847 30.558 29.700 0.018 0.000 1.033 44 E HN 0.328 nan 8.360 nan 0.000 0.409 45 R N 2.250 122.758 120.500 0.014 0.000 2.489 45 R HA 0.021 4.330 4.340 -0.051 0.000 0.287 45 R C -0.085 176.311 176.300 0.159 0.000 1.053 45 R CA 0.213 56.346 56.100 0.056 0.000 1.036 45 R CB 0.400 30.659 30.300 -0.068 0.000 0.966 45 R HN 0.617 nan 8.270 nan 0.000 0.432 46 E N 4.026 124.368 120.200 0.238 0.000 2.369 46 E HA 0.213 4.532 4.350 -0.051 0.000 0.270 46 E C -1.266 175.541 176.600 0.345 0.000 0.909 46 E CA -0.994 55.575 56.400 0.280 0.000 0.775 46 E CB 1.025 30.816 29.700 0.151 0.000 1.270 46 E HN 0.458 nan 8.360 nan 0.000 0.445 47 F N 2.129 122.119 119.950 0.066 0.000 2.471 47 F HA 0.191 4.690 4.527 -0.046 0.000 0.353 47 F C 0.056 175.720 175.800 -0.228 0.000 1.113 47 F CA 0.117 57.868 58.000 -0.414 0.000 1.262 47 F CB 1.185 40.006 39.000 -0.297 0.000 1.146 47 F HN 0.329 nan 8.300 nan 0.000 0.578 48 V N 3.885 123.100 119.914 -1.165 0.000 2.854 48 V HA 0.539 4.629 4.120 -0.051 0.000 0.236 48 V C 0.386 175.884 176.094 -0.994 0.000 1.157 48 V CA 0.578 62.462 62.300 -0.694 0.000 1.187 48 V CB -0.082 31.683 31.823 -0.097 0.000 0.949 48 V HN 0.970 nan 8.190 nan 0.000 0.488 49 A N -0.796 121.304 122.820 -1.200 0.000 2.608 49 A HA 0.922 5.211 4.320 -0.051 0.000 0.292 49 A C -1.228 176.180 177.584 -0.293 0.000 1.066 49 A CA 0.141 51.778 52.037 -0.667 0.000 0.676 49 A CB 1.494 20.377 19.000 -0.196 0.000 1.277 49 A HN 0.953 nan 8.150 nan 0.000 0.413 50 A N 0.370 123.196 122.820 0.011 0.000 2.587 50 A HA 0.916 5.205 4.320 -0.051 0.000 0.293 50 A C -0.605 177.039 177.584 0.100 0.000 1.087 50 A CA 0.148 52.295 52.037 0.184 0.000 0.692 50 A CB 0.947 20.196 19.000 0.415 0.000 1.291 50 A HN 1.995 nan 8.150 nan 0.000 0.407 51 I N -1.548 119.118 120.570 0.161 0.000 4.462 51 I HA 0.503 4.642 4.170 -0.051 0.000 0.204 51 I C -0.247 175.985 176.117 0.191 0.000 0.796 51 I CA -0.757 60.636 61.300 0.155 0.000 1.812 51 I CB 1.213 39.325 38.000 0.186 0.000 1.113 51 I HN 0.835 nan 8.210 nan 0.000 0.371 52 W N -0.119 121.198 121.300 0.029 0.000 2.974 52 W HA 0.063 4.690 4.660 -0.055 0.000 0.250 52 W C 1.750 178.283 176.519 0.024 0.000 1.074 52 W CA 0.803 58.170 57.345 0.037 0.000 1.410 52 W CB 0.601 30.098 29.460 0.062 0.000 0.846 52 W HN 0.545 nan 8.180 nan 0.000 0.680 53 S N -0.545 115.215 115.700 0.100 0.000 2.412 53 S HA 0.120 4.560 4.470 -0.051 0.000 0.223 53 S C 1.737 176.315 174.600 -0.036 0.000 1.048 53 S CA 1.243 59.432 58.200 -0.017 0.000 0.954 53 S CB -0.457 62.745 63.200 0.004 0.000 0.840 53 S HN 0.085 nan 8.310 nan 0.000 0.503 54 G N -0.374 108.425 108.800 -0.001 0.000 2.939 54 G HA2 0.463 4.392 3.960 -0.051 0.000 0.216 54 G HA3 0.463 4.392 3.960 -0.051 0.000 0.216 54 G C 1.064 175.971 174.900 0.011 0.000 1.125 54 G CA 0.132 45.230 45.100 -0.003 0.000 0.766 54 G HN 1.372 nan 8.290 nan 0.000 0.541 55 G N -0.178 108.641 108.800 0.031 0.000 2.179 55 G HA2 -0.288 3.642 3.960 -0.051 0.000 0.260 55 G HA3 -0.288 3.642 3.960 -0.051 0.000 0.260 55 G C 0.473 175.411 174.900 0.064 0.000 0.977 55 G CA 0.500 45.630 45.100 0.050 0.000 0.641 55 G HN 0.633 nan 8.290 nan 0.000 0.533 56 T N 1.952 116.540 114.554 0.056 0.000 2.928 56 T HA 0.479 4.798 4.350 -0.051 0.000 0.305 56 T C 0.872 175.611 174.700 0.065 0.000 1.035 56 T CA 0.976 63.111 62.100 0.058 0.000 1.145 56 T CB 1.168 70.062 68.868 0.044 0.000 0.963 56 T HN 0.980 nan 8.240 nan 0.000 0.545 57 T N 1.119 115.712 114.554 0.064 0.000 2.932 57 T HA 0.692 5.012 4.350 -0.051 0.000 0.289 57 T C -0.670 174.022 174.700 -0.013 0.000 1.039 57 T CA -1.095 61.006 62.100 0.003 0.000 1.024 57 T CB 1.395 70.261 68.868 -0.004 0.000 1.090 57 T HN 0.402 nan 8.240 nan 0.000 0.496 58 N N 0.120 118.738 118.700 -0.137 0.000 2.264 58 N HA 0.517 5.226 4.740 -0.051 0.000 0.288 58 N C -1.929 173.488 175.510 -0.156 0.000 1.094 58 N CA -0.537 52.511 53.050 -0.003 0.000 0.817 58 N CB 1.921 40.475 38.487 0.112 0.000 1.604 58 N HN 0.715 nan 8.380 nan 0.000 0.473 59 Y N -0.734 119.712 120.300 0.243 0.000 2.512 59 Y HA 0.421 4.939 4.550 -0.053 0.000 0.348 59 Y C 0.295 176.322 175.900 0.211 0.000 0.990 59 Y CA -1.009 57.188 58.100 0.163 0.000 1.033 59 Y CB 1.536 40.034 38.460 0.063 0.000 1.259 59 Y HN 0.159 nan 8.280 nan 0.000 0.461 60 V N 3.015 123.091 119.914 0.269 0.000 2.740 60 V HA -0.045 4.044 4.120 -0.051 0.000 0.303 60 V C 0.472 176.635 176.094 0.116 0.000 1.054 60 V CA 0.293 62.719 62.300 0.212 0.000 1.106 60 V CB 0.866 32.755 31.823 0.111 0.000 0.957 60 V HN 0.912 nan 8.190 nan 0.000 0.486 61 D N 2.868 123.322 120.400 0.089 0.000 2.158 61 D HA -0.154 4.456 4.640 -0.051 0.000 0.197 61 D C 2.161 178.445 176.300 -0.027 0.000 0.995 61 D CA 1.973 55.995 54.000 0.037 0.000 0.846 61 D CB -0.103 40.716 40.800 0.032 0.000 0.941 61 D HN 0.838 nan 8.370 nan 0.000 0.456 62 S N -0.114 115.559 115.700 -0.045 0.000 2.555 62 S HA -0.071 4.368 4.470 -0.051 0.000 0.230 62 S C 1.816 176.287 174.600 -0.215 0.000 0.978 62 S CA 0.891 59.032 58.200 -0.099 0.000 0.934 62 S CB -0.152 63.003 63.200 -0.075 0.000 0.766 62 S HN 0.243 nan 8.310 nan 0.000 0.533 63 V N -2.875 116.880 119.914 -0.266 0.000 3.556 63 V HA 0.416 4.506 4.120 -0.051 0.000 0.287 63 V C 0.210 176.083 176.094 -0.368 0.000 1.422 63 V CA -0.714 61.273 62.300 -0.522 0.000 1.038 63 V CB -0.631 30.686 31.823 -0.844 0.000 0.850 63 V HN 0.168 nan 8.190 nan 0.000 0.437 64 K N 1.913 122.174 120.400 -0.231 0.000 2.511 64 K HA 0.383 4.673 4.320 -0.051 0.000 0.280 64 K C 1.320 177.780 176.600 -0.233 0.000 1.008 64 K CA 1.115 57.243 56.287 -0.265 0.000 1.050 64 K CB 0.296 32.719 32.500 -0.128 0.000 0.889 64 K HN 0.732 nan 8.250 nan 0.000 0.484 65 G N 2.695 111.338 108.800 -0.261 0.000 2.199 65 G HA2 -0.318 3.611 3.960 -0.051 0.000 0.254 65 G HA3 -0.318 3.611 3.960 -0.051 0.000 0.254 65 G C 0.844 175.676 174.900 -0.115 0.000 0.982 65 G CA 0.425 45.430 45.100 -0.159 0.000 0.632 65 G HN 0.687 nan 8.290 nan 0.000 0.529 66 R N -1.540 118.884 120.500 -0.127 0.000 2.243 66 R HA 0.378 4.688 4.340 -0.051 0.000 0.193 66 R C 0.245 176.693 176.300 0.246 0.000 0.933 66 R CA 0.254 56.355 56.100 0.001 0.000 1.105 66 R CB 0.358 30.608 30.300 -0.084 0.000 1.169 66 R HN 0.239 nan 8.270 nan 0.000 0.599 67 F N 1.625 121.496 119.950 -0.133 0.000 2.458 67 F HA 0.406 4.907 4.527 -0.043 0.000 0.330 67 F C -0.124 175.628 175.800 -0.080 0.000 1.082 67 F CA -1.792 56.157 58.000 -0.086 0.000 0.995 67 F CB 1.089 40.079 39.000 -0.018 0.000 1.170 67 F HN -0.194 nan 8.300 nan 0.000 0.478 68 D N 2.365 122.889 120.400 0.206 0.000 2.649 68 D HA 0.348 4.957 4.640 -0.051 0.000 0.249 68 D C -0.651 175.822 176.300 0.289 0.000 1.112 68 D CA -0.157 53.993 54.000 0.250 0.000 0.850 68 D CB 3.121 43.992 40.800 0.119 0.000 1.399 68 D HN 0.413 nan 8.370 nan 0.000 0.503 69 I N 1.489 122.305 120.570 0.410 0.000 2.392 69 I HA 0.385 4.524 4.170 -0.051 0.000 0.295 69 I C -0.316 175.963 176.117 0.271 0.000 0.985 69 I CA -0.009 61.463 61.300 0.286 0.000 1.221 69 I CB 0.801 38.935 38.000 0.223 0.000 1.366 69 I HN 0.431 nan 8.210 nan 0.000 0.467 70 S N 6.415 122.300 115.700 0.308 0.000 2.685 70 S HA 0.716 5.155 4.470 -0.051 0.000 0.282 70 S C -1.189 173.636 174.600 0.375 0.000 1.159 70 S CA -0.928 57.450 58.200 0.298 0.000 0.833 70 S CB 2.161 65.513 63.200 0.254 0.000 1.151 70 S HN 0.745 nan 8.310 nan 0.000 0.485 71 K N -0.385 120.203 120.400 0.313 0.000 2.509 71 K HA 0.696 4.985 4.320 -0.051 0.000 0.266 71 K C -2.167 174.556 176.600 0.205 0.000 0.987 71 K CA -0.747 55.710 56.287 0.283 0.000 0.868 71 K CB 1.988 34.630 32.500 0.238 0.000 1.421 71 K HN 0.489 nan 8.250 nan 0.000 0.444 72 D N 0.983 121.473 120.400 0.150 0.000 2.346 72 D HA 0.217 4.826 4.640 -0.051 0.000 0.255 72 D C -0.322 175.935 176.300 -0.073 0.000 1.276 72 D CA -0.413 53.636 54.000 0.081 0.000 0.941 72 D CB 0.774 41.725 40.800 0.251 0.000 1.199 72 D HN 0.661 nan 8.370 nan 0.000 0.537 73 N N 1.517 120.016 118.700 -0.334 0.000 2.166 73 N HA -0.162 4.548 4.740 -0.051 0.000 0.186 73 N C 1.586 177.016 175.510 -0.133 0.000 1.019 73 N CA 1.078 53.839 53.050 -0.481 0.000 0.856 73 N CB 0.314 38.417 38.487 -0.640 0.000 0.993 73 N HN 0.448 nan 8.380 nan 0.000 0.426 74 A N 1.418 124.191 122.820 -0.077 0.000 2.019 74 A HA -0.113 4.176 4.320 -0.051 0.000 0.219 74 A C 1.876 179.479 177.584 0.032 0.000 1.164 74 A CA 1.318 53.346 52.037 -0.016 0.000 0.644 74 A CB -0.083 18.912 19.000 -0.010 0.000 0.805 74 A HN 0.229 nan 8.150 nan 0.000 0.449 75 K N -1.164 119.273 120.400 0.061 0.000 2.358 75 K HA 0.149 4.438 4.320 -0.051 0.000 0.200 75 K C -0.479 176.190 176.600 0.115 0.000 1.030 75 K CA 0.141 56.482 56.287 0.089 0.000 1.097 75 K CB 0.092 32.661 32.500 0.114 0.000 0.862 75 K HN 0.572 nan 8.250 nan 0.000 0.534 76 N N 0.929 119.732 118.700 0.172 0.000 2.714 76 N HA -0.221 4.488 4.740 -0.051 0.000 0.253 76 N C -1.160 174.478 175.510 0.212 0.000 1.024 76 N CA 0.333 53.555 53.050 0.287 0.000 0.726 76 N CB -0.583 38.004 38.487 0.167 0.000 0.908 76 N HN 0.321 nan 8.380 nan 0.000 0.542 77 A N -0.283 122.678 122.820 0.236 0.000 2.414 77 A HA 0.808 5.097 4.320 -0.051 0.000 0.306 77 A C -0.231 177.311 177.584 -0.071 0.000 1.054 77 A CA -0.543 51.465 52.037 -0.049 0.000 0.724 77 A CB 1.625 20.503 19.000 -0.203 0.000 1.267 77 A HN 0.072 nan 8.150 nan 0.000 0.418 78 V N 1.062 120.832 119.914 -0.240 0.000 2.769 78 V HA 0.662 4.751 4.120 -0.051 0.000 0.312 78 V C -1.223 174.745 176.094 -0.209 0.000 1.061 78 V CA -0.605 61.649 62.300 -0.076 0.000 0.931 78 V CB 1.400 33.248 31.823 0.043 0.000 1.010 78 V HN 0.799 nan 8.190 nan 0.000 0.433 79 Y N 2.637 123.175 120.300 0.398 0.000 2.512 79 Y HA 0.754 5.278 4.550 -0.044 0.000 0.348 79 Y C -0.591 175.392 175.900 0.140 0.000 0.990 79 Y CA -1.002 57.256 58.100 0.263 0.000 1.033 79 Y CB 2.047 40.578 38.460 0.119 0.000 1.259 79 Y HN 0.506 nan 8.280 nan 0.000 0.461 80 L N 3.070 124.208 121.223 -0.141 0.000 2.345 80 L HA 0.521 4.830 4.340 -0.051 0.000 0.274 80 L C -0.747 175.887 176.870 -0.394 0.000 0.999 80 L CA -0.599 53.950 54.840 -0.486 0.000 0.849 80 L CB 1.168 42.420 42.059 -1.345 0.000 1.220 80 L HN 0.690 nan 8.230 nan 0.000 0.422 81 Q N 4.021 123.691 119.800 -0.216 0.000 2.260 81 Q HA 0.819 5.128 4.340 -0.051 0.000 0.242 81 Q C -1.729 174.075 176.000 -0.326 0.000 0.932 81 Q CA 0.047 55.717 55.803 -0.222 0.000 0.891 81 Q CB 1.300 29.977 28.738 -0.101 0.000 1.222 81 Q HN 0.719 nan 8.270 nan 0.000 0.453 82 L N 2.174 123.446 121.223 0.082 0.000 2.643 82 L HA 0.446 4.755 4.340 -0.051 0.000 0.257 82 L C -1.003 175.911 176.870 0.073 0.000 0.922 82 L CA -0.578 54.329 54.840 0.112 0.000 0.909 82 L CB 2.224 44.314 42.059 0.052 0.000 1.424 82 L HN 0.598 nan 8.230 nan 0.000 0.422 83 K N 2.483 122.935 120.400 0.087 0.000 2.238 83 K HA 0.494 4.783 4.320 -0.051 0.000 0.239 83 K C -1.936 174.701 176.600 0.061 0.000 0.987 83 K CA -1.722 54.597 56.287 0.053 0.000 0.857 83 K CB 1.797 34.316 32.500 0.031 0.000 1.154 83 K HN 0.132 nan 8.250 nan 0.000 0.439 84 P HA -0.254 nan 4.420 nan 0.000 0.216 84 P C 0.847 178.181 177.300 0.057 0.000 1.150 84 P CA 1.349 64.476 63.100 0.045 0.000 0.837 84 P CB 0.102 31.820 31.700 0.030 0.000 0.786 85 E N -0.312 119.918 120.200 0.050 0.000 2.331 85 E HA -0.216 4.103 4.350 -0.051 0.000 0.199 85 E C 0.696 177.349 176.600 0.088 0.000 1.008 85 E CA 1.173 57.604 56.400 0.052 0.000 0.843 85 E CB -0.799 28.917 29.700 0.027 0.000 0.761 85 E HN 0.249 nan 8.360 nan 0.000 0.507 86 D N 1.029 121.509 120.400 0.134 0.000 2.349 86 D HA 0.001 4.611 4.640 -0.051 0.000 0.215 86 D C -0.011 176.462 176.300 0.288 0.000 1.016 86 D CA 0.427 54.579 54.000 0.254 0.000 0.870 86 D CB 0.102 41.109 40.800 0.346 0.000 0.917 86 D HN 0.059 nan 8.370 nan 0.000 0.524 87 T N 1.491 116.152 114.554 0.177 0.000 2.867 87 T HA 0.412 4.732 4.350 -0.051 0.000 0.297 87 T C 0.239 175.035 174.700 0.159 0.000 0.989 87 T CA 0.128 62.325 62.100 0.163 0.000 1.159 87 T CB 0.769 69.694 68.868 0.095 0.000 0.928 87 T HN 0.171 nan 8.240 nan 0.000 0.538 88 A N 3.028 125.971 122.820 0.204 0.000 2.522 88 A HA 0.550 4.840 4.320 -0.051 0.000 0.291 88 A C -1.070 176.593 177.584 0.132 0.000 1.039 88 A CA -0.860 51.231 52.037 0.090 0.000 0.643 88 A CB 0.682 19.621 19.000 -0.103 0.000 1.310 88 A HN 0.563 nan 8.150 nan 0.000 0.436 89 V N 1.217 121.150 119.914 0.032 0.000 2.461 89 V HA 0.348 4.438 4.120 -0.051 0.000 0.275 89 V C -0.797 175.226 176.094 -0.118 0.000 1.047 89 V CA 0.243 62.527 62.300 -0.026 0.000 0.955 89 V CB 0.191 31.945 31.823 -0.115 0.000 0.988 89 V HN 0.644 nan 8.190 nan 0.000 0.471 90 Y N 4.284 124.525 120.300 -0.098 0.000 2.330 90 Y HA 0.542 5.070 4.550 -0.036 0.000 0.336 90 Y C -0.321 175.620 175.900 0.068 0.000 1.036 90 Y CA -0.344 57.817 58.100 0.102 0.000 1.125 90 Y CB 1.322 39.856 38.460 0.123 0.000 1.194 90 Y HN 0.539 nan 8.280 nan 0.000 0.469 91 Y N 2.227 122.830 120.300 0.505 0.000 2.364 91 Y HA 0.432 4.953 4.550 -0.048 0.000 0.340 91 Y C 0.142 176.193 175.900 0.252 0.000 0.975 91 Y CA -1.384 56.959 58.100 0.405 0.000 1.089 91 Y CB 1.103 39.823 38.460 0.433 0.000 1.192 91 Y HN 0.685 nan 8.280 nan 0.000 0.454 92 c N 1.276 119.847 118.600 -0.049 0.000 2.466 92 c HA 0.982 5.521 4.570 -0.051 0.000 0.379 92 c C 0.213 174.111 174.090 -0.319 0.000 1.251 92 c CA -0.517 55.397 56.329 -0.691 0.000 2.263 92 c CB -0.235 41.490 42.510 -1.308 0.000 2.511 92 c HN 0.995 nan 8.230 nan 0.000 0.573 93 A N 2.042 124.603 122.820 -0.432 0.000 2.594 93 A HA 1.020 5.309 4.320 -0.051 0.000 0.291 93 A C -0.599 176.867 177.584 -0.197 0.000 1.105 93 A CA -0.037 51.688 52.037 -0.519 0.000 0.694 93 A CB 1.310 19.627 19.000 -1.139 0.000 1.291 93 A HN 2.464 nan 8.150 nan 0.000 0.410 94 A N 0.612 123.383 122.820 -0.083 0.000 2.539 94 A HA 0.846 5.135 4.320 -0.051 0.000 0.296 94 A C -0.832 176.733 177.584 -0.032 0.000 1.073 94 A CA -0.556 51.517 52.037 0.061 0.000 0.700 94 A CB 1.572 20.535 19.000 -0.061 0.000 1.296 94 A HN 0.903 nan 8.150 nan 0.000 0.405 95 K N 1.029 121.307 120.400 -0.203 0.000 2.482 95 K HA 0.358 4.647 4.320 -0.051 0.000 0.251 95 K C -1.661 174.930 176.600 -0.015 0.000 0.936 95 K CA -0.461 55.603 56.287 -0.370 0.000 0.791 95 K CB 1.438 33.323 32.500 -1.025 0.000 1.213 95 K HN 0.743 nan 8.250 nan 0.000 0.428 96 W N 5.090 126.344 121.300 -0.077 0.000 2.216 96 W HA 0.210 4.840 4.660 -0.051 0.000 0.326 96 W C -0.536 175.845 176.519 -0.230 0.000 1.319 96 W CA 0.003 57.222 57.345 -0.210 0.000 1.213 96 W CB 0.683 30.081 29.460 -0.102 0.000 1.171 96 W HN 0.374 nan 8.180 nan 0.000 0.557 97 R N 7.062 126.903 120.500 -1.098 0.000 2.574 97 R HA 0.375 4.685 4.340 -0.051 0.000 0.288 97 R C -2.528 172.952 176.300 -1.367 0.000 1.004 97 R CA -2.140 53.427 56.100 -0.888 0.000 0.895 97 R CB 1.488 31.490 30.300 -0.496 0.000 1.191 97 R HN 0.334 nan 8.270 nan 0.000 0.444 98 P HA 0.107 nan 4.420 nan 0.000 0.274 98 P C 0.408 177.474 177.300 -0.390 0.000 1.246 98 P CA -0.541 62.133 63.100 -0.710 0.000 0.795 98 P CB 1.062 32.613 31.700 -0.249 0.000 1.006 99 L N 1.084 122.168 121.223 -0.231 0.000 3.566 99 L HA 0.005 4.315 4.340 -0.051 0.000 0.256 99 L C -0.372 176.437 176.870 -0.102 0.000 1.404 99 L CA 0.288 55.042 54.840 -0.142 0.000 1.080 99 L CB -1.326 40.687 42.059 -0.077 0.000 1.522 99 L HN 0.247 nan 8.230 nan 0.000 0.430 100 Y N -1.268 119.016 120.300 -0.027 0.000 2.509 100 Y HA 0.257 4.777 4.550 -0.050 0.000 0.341 100 Y C 0.986 176.743 175.900 -0.239 0.000 1.038 100 Y CA -1.004 56.962 58.100 -0.224 0.000 1.089 100 Y CB 1.482 39.603 38.460 -0.565 0.000 1.241 100 Y HN 0.080 nan 8.280 nan 0.000 0.468 101 N N -0.092 118.368 118.700 -0.400 0.000 2.436 101 N HA 0.037 4.746 4.740 -0.051 0.000 0.178 101 N C -1.310 173.853 175.510 -0.579 0.000 1.026 101 N CA 0.402 53.087 53.050 -0.608 0.000 0.880 101 N CB 0.325 38.056 38.487 -1.261 0.000 1.061 101 N HN 0.341 nan 8.380 nan 0.000 0.434 102 Y N -0.995 119.140 120.300 -0.274 0.000 2.446 102 Y HA 0.521 5.040 4.550 -0.052 0.000 0.345 102 Y C -1.176 174.406 175.900 -0.530 0.000 0.984 102 Y CA -1.343 56.626 58.100 -0.220 0.000 1.058 102 Y CB 0.907 39.267 38.460 -0.166 0.000 1.220 102 Y HN -0.069 nan 8.280 nan 0.000 0.455 103 W N 0.487 121.843 121.300 0.093 0.000 3.022 103 W HA 0.668 5.296 4.660 -0.053 0.000 0.335 103 W C 0.297 176.844 176.519 0.047 0.000 1.133 103 W CA -1.131 56.227 57.345 0.022 0.000 1.219 103 W CB 1.846 31.271 29.460 -0.058 0.000 1.409 103 W HN 0.780 nan 8.180 nan 0.000 0.507 104 G N 0.647 109.620 108.800 0.288 0.000 2.588 104 G HA2 0.251 4.180 3.960 -0.051 0.000 0.278 104 G HA3 0.251 4.180 3.960 -0.051 0.000 0.278 104 G C 0.532 175.643 174.900 0.351 0.000 1.307 104 G CA -0.344 44.897 45.100 0.234 0.000 1.016 104 G HN 0.650 nan 8.290 nan 0.000 0.503 105 Q N -1.403 118.544 119.800 0.245 0.000 2.402 105 Q HA 0.392 4.701 4.340 -0.051 0.000 0.206 105 Q C 0.923 177.049 176.000 0.210 0.000 0.919 105 Q CA 0.381 56.331 55.803 0.244 0.000 0.923 105 Q CB 0.286 29.104 28.738 0.133 0.000 1.048 105 Q HN 1.394 nan 8.270 nan 0.000 0.515 106 G N 0.261 109.082 108.800 0.035 0.000 2.650 106 G HA2 -0.088 3.842 3.960 -0.051 0.000 0.686 106 G HA3 -0.088 3.842 3.960 -0.051 0.000 0.686 106 G C -1.012 173.803 174.900 -0.142 0.000 1.205 106 G CA -0.268 44.581 45.100 -0.418 0.000 0.781 106 G HN 0.199 nan 8.290 nan 0.000 0.648 107 T N 0.023 114.519 114.554 -0.096 0.000 2.921 107 T HA 0.581 4.900 4.350 -0.051 0.000 0.297 107 T C -0.100 174.614 174.700 0.025 0.000 1.013 107 T CA -0.218 61.881 62.100 -0.002 0.000 0.990 107 T CB 1.697 70.594 68.868 0.048 0.000 1.023 107 T HN 1.032 nan 8.240 nan 0.000 0.447 108 Q N 3.173 122.984 119.800 0.018 0.000 2.296 108 Q HA 0.528 4.837 4.340 -0.051 0.000 0.262 108 Q C -1.241 174.785 176.000 0.042 0.000 0.981 108 Q CA -0.091 55.741 55.803 0.048 0.000 0.905 108 Q CB 0.698 29.453 28.738 0.029 0.000 1.186 108 Q HN 0.507 nan 8.270 nan 0.000 0.399 109 V N 4.539 124.509 119.914 0.093 0.000 2.448 109 V HA 0.528 4.617 4.120 -0.051 0.000 0.295 109 V C -0.556 175.576 176.094 0.065 0.000 1.025 109 V CA -0.632 61.674 62.300 0.011 0.000 0.859 109 V CB 2.042 33.775 31.823 -0.150 0.000 0.988 109 V HN 0.897 nan 8.190 nan 0.000 0.431 110 T N 4.274 118.842 114.554 0.023 0.000 2.841 110 T HA 0.570 4.889 4.350 -0.051 0.000 0.285 110 T C -0.549 174.163 174.700 0.020 0.000 0.991 110 T CA -0.420 61.702 62.100 0.036 0.000 0.966 110 T CB 1.730 70.613 68.868 0.026 0.000 0.962 110 T HN 0.312 nan 8.240 nan 0.000 0.438 111 V N 3.792 123.726 119.914 0.035 0.000 2.384 111 V HA 0.586 4.675 4.120 -0.051 0.000 0.287 111 V C 0.383 176.491 176.094 0.023 0.000 1.020 111 V CA -0.814 61.501 62.300 0.026 0.000 0.850 111 V CB 1.452 33.300 31.823 0.043 0.000 0.987 111 V HN 1.045 nan 8.190 nan 0.000 0.436 112 S N 3.505 119.212 115.700 0.013 0.000 2.608 112 S HA 0.768 5.207 4.470 -0.051 0.000 0.291 112 S C 0.077 174.683 174.600 0.010 0.000 1.146 112 S CA -0.230 57.977 58.200 0.012 0.000 1.043 112 S CB 1.515 64.719 63.200 0.007 0.000 1.037 112 S HN 0.985 nan 8.310 nan 0.000 0.520 113 S N 0.000 115.706 115.700 0.010 0.000 2.498 113 S HA 0.000 4.439 4.470 -0.051 0.000 0.327 113 S CA 0.000 58.205 58.200 0.008 0.000 1.107 113 S CB 0.000 63.203 63.200 0.005 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517