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 2ywy_1_A DATA FIRST_RESID 1 DATA SEQUENCE AWVDQTPRSV TKETGESLTI NcALKNAADD LERTDWYRTT LGSTNEQKIS DATA SEQUENCE IGGRYVETVN KGSKSFSLRI RDLRVEDSGT YKcGAYFSDA MSNYSYPIPG DATA SEQUENCE EKGAGTVLTV KAA 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 0.000 177.738 177.584 0.256 0.000 1.274 1 A CA 0.000 52.065 52.037 0.047 0.000 0.836 1 A CB 0.000 18.805 19.000 -0.325 0.000 0.831 2 W N -1.106 120.160 121.300 -0.056 0.000 3.057 2 W HA 0.661 5.321 4.660 -0.000 0.000 0.328 2 W C -2.310 174.195 176.519 -0.024 0.000 1.232 2 W CA -0.842 56.489 57.345 -0.022 0.000 1.187 2 W CB 0.369 29.820 29.460 -0.016 0.000 1.417 2 W HN 0.726 nan 8.180 nan 0.000 0.569 3 V N 2.301 122.300 119.914 0.143 0.000 2.581 3 V HA 0.341 4.459 4.120 -0.003 0.000 0.303 3 V C -0.981 175.227 176.094 0.190 0.000 1.041 3 V CA -0.537 61.780 62.300 0.028 0.000 0.907 3 V CB 1.672 33.531 31.823 0.059 0.000 0.994 3 V HN 0.489 nan 8.190 nan 0.000 0.442 4 D N 3.230 123.671 120.400 0.067 0.000 2.467 4 D HA 0.286 4.924 4.640 -0.003 0.000 0.220 4 D C -0.086 176.237 176.300 0.039 0.000 1.103 4 D CA 0.131 54.205 54.000 0.124 0.000 0.886 4 D CB 1.231 42.096 40.800 0.107 0.000 1.025 4 D HN 0.580 nan 8.370 nan 0.000 0.514 5 Q N 1.217 121.051 119.800 0.058 0.000 2.230 5 Q HA 0.539 4.877 4.340 -0.003 0.000 0.248 5 Q C -0.829 175.200 176.000 0.047 0.000 0.915 5 Q CA -0.189 55.636 55.803 0.037 0.000 0.900 5 Q CB 1.039 29.818 28.738 0.067 0.000 1.229 5 Q HN 0.221 nan 8.270 nan 0.000 0.439 6 T N 4.852 119.430 114.554 0.039 0.000 3.105 6 T HA 0.438 4.786 4.350 -0.003 0.000 0.321 6 T C -2.750 171.967 174.700 0.028 0.000 1.135 6 T CA -0.979 61.140 62.100 0.032 0.000 1.053 6 T CB 1.759 70.637 68.868 0.017 0.000 1.133 6 T HN 0.517 nan 8.240 nan 0.000 0.463 7 P HA 0.425 nan 4.420 nan 0.000 0.278 7 P C 0.393 177.719 177.300 0.044 0.000 1.258 7 P CA -0.616 62.501 63.100 0.027 0.000 0.811 7 P CB 1.224 32.932 31.700 0.014 0.000 1.063 8 R N 0.016 120.541 120.500 0.042 0.000 2.093 8 R HA 0.098 4.436 4.340 -0.003 0.000 0.224 8 R C 1.049 177.381 176.300 0.053 0.000 1.101 8 R CA 1.033 57.163 56.100 0.051 0.000 0.979 8 R CB -0.592 29.733 30.300 0.042 0.000 0.877 8 R HN 0.727 nan 8.270 nan 0.000 0.441 9 S N -1.213 114.511 115.700 0.041 0.000 2.579 9 S HA 0.607 5.075 4.470 -0.003 0.000 0.272 9 S C -0.961 173.656 174.600 0.027 0.000 1.141 9 S CA -0.785 57.440 58.200 0.041 0.000 0.843 9 S CB 2.491 65.714 63.200 0.039 0.000 1.122 9 S HN -0.081 nan 8.310 nan 0.000 0.468 10 V N 1.043 120.972 119.914 0.025 0.000 3.036 10 V HA 0.682 4.800 4.120 -0.003 0.000 0.288 10 V C -1.459 174.642 176.094 0.012 0.000 1.407 10 V CA -0.118 62.189 62.300 0.011 0.000 0.983 10 V CB 2.208 34.029 31.823 -0.003 0.000 1.128 10 V HN 1.234 nan 8.190 nan 0.000 0.439 11 T N 5.307 119.865 114.554 0.006 0.000 2.829 11 T HA 0.801 5.149 4.350 -0.003 0.000 0.280 11 T C -0.948 173.750 174.700 -0.003 0.000 0.999 11 T CA -0.641 61.463 62.100 0.007 0.000 0.983 11 T CB 1.751 70.624 68.868 0.009 0.000 0.968 11 T HN 0.676 nan 8.240 nan 0.000 0.446 12 K N 1.101 121.499 120.400 -0.003 0.000 2.533 12 K HA 0.544 4.862 4.320 -0.003 0.000 0.272 12 K C -1.146 175.450 176.600 -0.008 0.000 0.985 12 K CA -0.681 55.599 56.287 -0.012 0.000 0.876 12 K CB 2.243 34.729 32.500 -0.024 0.000 1.452 12 K HN 0.547 nan 8.250 nan 0.000 0.439 13 E N -0.130 120.062 120.200 -0.012 0.000 2.212 13 E HA 0.341 4.689 4.350 -0.003 0.000 0.270 13 E C -0.876 175.717 176.600 -0.012 0.000 0.956 13 E CA -0.793 55.602 56.400 -0.009 0.000 0.825 13 E CB 1.628 31.323 29.700 -0.009 0.000 1.167 13 E HN 0.426 nan 8.360 nan 0.000 0.400 14 T N 1.062 115.611 114.554 -0.008 0.000 2.933 14 T HA 0.200 4.548 4.350 -0.003 0.000 0.306 14 T C 0.994 175.684 174.700 -0.017 0.000 1.045 14 T CA 1.670 63.764 62.100 -0.010 0.000 1.143 14 T CB 0.145 69.010 68.868 -0.005 0.000 1.003 14 T HN 0.815 nan 8.240 nan 0.000 0.540 15 G N 2.943 111.728 108.800 -0.024 0.000 2.157 15 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.248 15 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.248 15 G C 0.067 174.946 174.900 -0.036 0.000 0.979 15 G CA 0.156 45.237 45.100 -0.030 0.000 0.650 15 G HN 0.678 nan 8.290 nan 0.000 0.529 16 E N -0.186 119.991 120.200 -0.038 0.000 2.561 16 E HA 0.661 5.009 4.350 -0.003 0.000 0.254 16 E C -0.275 176.289 176.600 -0.060 0.000 1.213 16 E CA -0.378 55.995 56.400 -0.044 0.000 0.995 16 E CB 1.116 30.794 29.700 -0.037 0.000 1.233 16 E HN 0.112 nan 8.360 nan 0.000 0.556 17 S N 0.645 116.306 115.700 -0.065 0.000 2.513 17 S HA 0.428 4.896 4.470 -0.003 0.000 0.299 17 S C -0.928 173.617 174.600 -0.092 0.000 1.087 17 S CA -0.651 57.499 58.200 -0.084 0.000 1.012 17 S CB 0.795 63.947 63.200 -0.080 0.000 1.044 17 S HN 0.261 nan 8.310 nan 0.000 0.485 18 L N 2.720 123.870 121.223 -0.122 0.000 2.334 18 L HA 0.658 4.996 4.340 -0.003 0.000 0.273 18 L C -0.875 175.902 176.870 -0.154 0.000 1.013 18 L CA -0.315 54.442 54.840 -0.139 0.000 0.816 18 L CB 1.998 43.942 42.059 -0.191 0.000 1.278 18 L HN 0.634 nan 8.230 nan 0.000 0.431 19 T N 4.781 119.256 114.554 -0.132 0.000 2.890 19 T HA 0.501 4.849 4.350 -0.003 0.000 0.295 19 T C -0.234 174.400 174.700 -0.111 0.000 0.993 19 T CA -0.283 61.739 62.100 -0.131 0.000 0.979 19 T CB 1.167 69.981 68.868 -0.090 0.000 0.967 19 T HN 0.314 nan 8.240 nan 0.000 0.441 20 I N 3.684 124.172 120.570 -0.136 0.000 2.315 20 I HA 0.305 4.473 4.170 -0.003 0.000 0.291 20 I C 0.114 176.232 176.117 0.003 0.000 1.006 20 I CA -0.799 60.479 61.300 -0.037 0.000 1.265 20 I CB 0.933 38.957 38.000 0.039 0.000 1.387 20 I HN 0.551 nan 8.210 nan 0.000 0.475 21 N N 5.052 123.754 118.700 0.004 0.000 2.524 21 N HA 0.524 5.262 4.740 -0.003 0.000 0.283 21 N C -1.193 174.264 175.510 -0.089 0.000 1.142 21 N CA -0.273 52.759 53.050 -0.029 0.000 0.984 21 N CB 1.327 39.795 38.487 -0.032 0.000 1.155 21 N HN 0.468 nan 8.380 nan 0.000 0.467 22 c N 1.099 119.516 118.600 -0.304 0.000 2.888 22 c HA 0.875 5.443 4.570 -0.003 0.000 0.308 22 c C -0.669 173.185 174.090 -0.393 0.000 1.213 22 c CA -0.611 55.417 56.329 -0.501 0.000 1.461 22 c CB 0.953 42.836 42.510 -1.045 0.000 1.934 22 c HN 0.782 nan 8.230 nan 0.000 0.474 23 A N 2.130 124.859 122.820 -0.152 0.000 2.398 23 A HA 0.755 5.073 4.320 -0.003 0.000 0.301 23 A C -1.392 176.153 177.584 -0.064 0.000 1.041 23 A CA -0.383 51.632 52.037 -0.036 0.000 0.711 23 A CB 1.026 19.989 19.000 -0.063 0.000 1.240 23 A HN 0.906 nan 8.150 nan 0.000 0.420 24 L N 2.613 123.812 121.223 -0.040 0.000 2.265 24 L HA 0.538 4.876 4.340 -0.003 0.000 0.288 24 L C -0.392 176.234 176.870 -0.407 0.000 1.058 24 L CA 0.135 54.855 54.840 -0.199 0.000 0.809 24 L CB 0.520 42.496 42.059 -0.139 0.000 1.179 24 L HN 0.579 nan 8.230 nan 0.000 0.429 25 K N 4.411 124.375 120.400 -0.726 0.000 2.259 25 K HA 0.279 4.597 4.320 -0.003 0.000 0.249 25 K C -0.023 176.082 176.600 -0.825 0.000 0.942 25 K CA -0.674 55.059 56.287 -0.923 0.000 0.816 25 K CB 1.516 33.035 32.500 -1.635 0.000 1.155 25 K HN 0.769 nan 8.250 nan 0.000 0.428 26 N N 0.208 118.597 118.700 -0.518 0.000 2.754 26 N HA -0.237 4.501 4.740 -0.003 0.000 0.248 26 N C -1.239 174.111 175.510 -0.267 0.000 1.093 26 N CA 0.310 53.195 53.050 -0.276 0.000 0.699 26 N CB -0.359 38.075 38.487 -0.089 0.000 1.016 26 N HN 0.682 nan 8.380 nan 0.000 0.552 27 A N -0.173 122.422 122.820 -0.375 0.000 2.288 27 A HA 0.749 5.067 4.320 -0.003 0.000 0.320 27 A C 1.091 178.508 177.584 -0.278 0.000 1.217 27 A CA 0.246 51.990 52.037 -0.488 0.000 0.840 27 A CB 1.290 19.769 19.000 -0.869 0.000 1.179 27 A HN 0.454 nan 8.150 nan 0.000 0.504 28 A N 2.092 124.814 122.820 -0.164 0.000 1.930 28 A HA 0.057 4.375 4.320 -0.003 0.000 0.217 28 A C 0.789 178.359 177.584 -0.024 0.000 1.175 28 A CA 1.285 53.288 52.037 -0.056 0.000 0.627 28 A CB -0.157 18.846 19.000 0.004 0.000 0.815 28 A HN 0.753 nan 8.150 nan 0.000 0.443 29 D N -0.349 120.059 120.400 0.013 0.000 2.442 29 D HA 0.350 4.988 4.640 -0.003 0.000 0.254 29 D C -1.061 175.277 176.300 0.063 0.000 1.069 29 D CA -0.571 53.477 54.000 0.080 0.000 1.017 29 D CB 0.563 41.466 40.800 0.172 0.000 1.172 29 D HN 0.082 nan 8.370 nan 0.000 0.561 30 D N 0.604 121.057 120.400 0.087 0.000 2.362 30 D HA 0.110 4.748 4.640 -0.003 0.000 0.242 30 D C 0.221 176.585 176.300 0.107 0.000 1.132 30 D CA -0.155 53.885 54.000 0.067 0.000 0.907 30 D CB 0.774 41.612 40.800 0.065 0.000 1.195 30 D HN 0.132 nan 8.370 nan 0.000 0.429 31 L N 1.816 123.071 121.223 0.053 0.000 2.410 31 L HA -0.028 4.309 4.340 -0.003 0.000 0.273 31 L C 0.993 177.901 176.870 0.063 0.000 1.144 31 L CA 0.312 55.181 54.840 0.048 0.000 0.863 31 L CB 0.837 42.875 42.059 -0.035 0.000 1.140 31 L HN 0.414 nan 8.230 nan 0.000 0.463 32 E N 3.950 124.211 120.200 0.102 0.000 2.391 32 E HA 0.207 4.555 4.350 -0.003 0.000 0.206 32 E C -0.173 176.484 176.600 0.095 0.000 0.851 32 E CA 0.284 56.760 56.400 0.125 0.000 1.059 32 E CB 0.642 30.476 29.700 0.224 0.000 1.065 32 E HN 0.522 nan 8.360 nan 0.000 0.512 33 R N -0.105 120.453 120.500 0.096 0.000 2.584 33 R HA 0.411 4.749 4.340 -0.003 0.000 0.276 33 R C -1.415 174.907 176.300 0.036 0.000 1.046 33 R CA -0.213 55.933 56.100 0.076 0.000 0.906 33 R CB 1.614 31.973 30.300 0.099 0.000 1.215 33 R HN 0.145 nan 8.270 nan 0.000 0.449 34 T N -0.595 113.926 114.554 -0.054 0.000 2.856 34 T HA 0.577 4.925 4.350 -0.003 0.000 0.283 34 T C -0.680 173.998 174.700 -0.036 0.000 1.008 34 T CA -0.886 61.110 62.100 -0.173 0.000 0.997 34 T CB 2.043 70.674 68.868 -0.395 0.000 0.992 34 T HN 0.319 nan 8.240 nan 0.000 0.454 35 D N 0.643 120.980 120.400 -0.105 0.000 2.547 35 D HA 0.502 5.140 4.640 -0.003 0.000 0.231 35 D C -1.381 174.624 176.300 -0.492 0.000 1.099 35 D CA -0.295 53.599 54.000 -0.178 0.000 0.901 35 D CB 1.693 42.414 40.800 -0.132 0.000 1.478 35 D HN 0.660 nan 8.370 nan 0.000 0.471 36 W N 0.815 121.930 121.300 -0.308 0.000 2.839 36 W HA 0.472 5.130 4.660 -0.003 0.000 0.334 36 W C -0.815 175.438 176.519 -0.444 0.000 1.064 36 W CA -0.670 56.566 57.345 -0.180 0.000 1.236 36 W CB 0.996 30.459 29.460 0.004 0.000 1.405 36 W HN 0.194 nan 8.180 nan 0.000 0.478 37 Y N 1.348 121.806 120.300 0.263 0.000 2.598 37 Y HA 0.727 5.275 4.550 -0.003 0.000 0.340 37 Y C 0.092 175.997 175.900 0.009 0.000 1.038 37 Y CA -1.686 56.475 58.100 0.102 0.000 1.100 37 Y CB 2.281 40.775 38.460 0.057 0.000 1.281 37 Y HN 0.320 nan 8.280 nan 0.000 0.488 38 R N 0.598 121.116 120.500 0.030 0.000 2.515 38 R HA 0.440 4.778 4.340 -0.003 0.000 0.278 38 R C -1.853 174.348 176.300 -0.166 0.000 1.107 38 R CA -0.530 55.381 56.100 -0.316 0.000 0.945 38 R CB 1.747 31.708 30.300 -0.566 0.000 1.219 38 R HN 0.814 nan 8.270 nan 0.000 0.434 39 T N 1.566 116.023 114.554 -0.161 0.000 2.809 39 T HA 0.307 4.655 4.350 -0.003 0.000 0.296 39 T C 0.109 174.762 174.700 -0.078 0.000 1.015 39 T CA -0.382 61.670 62.100 -0.080 0.000 0.954 39 T CB 1.012 69.862 68.868 -0.031 0.000 0.950 39 T HN 0.634 nan 8.240 nan 0.000 0.450 40 T N 3.537 118.059 114.554 -0.054 0.000 2.898 40 T HA 0.378 4.726 4.350 -0.003 0.000 0.301 40 T C 0.789 175.493 174.700 0.006 0.000 1.049 40 T CA -1.007 61.084 62.100 -0.016 0.000 1.095 40 T CB 0.377 69.249 68.868 0.007 0.000 0.976 40 T HN 0.689 nan 8.240 nan 0.000 0.539 41 L N 2.388 123.627 121.223 0.026 0.000 2.540 41 L HA 0.280 4.618 4.340 -0.003 0.000 0.276 41 L C 1.736 178.619 176.870 0.021 0.000 1.212 41 L CA 1.393 56.249 54.840 0.027 0.000 0.893 41 L CB -0.101 41.980 42.059 0.036 0.000 1.138 41 L HN 1.237 nan 8.230 nan 0.000 0.491 42 G N 2.373 111.183 108.800 0.017 0.000 2.268 42 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.240 42 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.240 42 G C 0.456 175.362 174.900 0.010 0.000 1.010 42 G CA 0.300 45.409 45.100 0.014 0.000 0.618 42 G HN 0.625 nan 8.290 nan 0.000 0.516 43 S N 0.457 116.162 115.700 0.008 0.000 2.565 43 S HA 0.557 5.025 4.470 -0.003 0.000 0.274 43 S C 1.473 176.075 174.600 0.002 0.000 1.309 43 S CA 0.815 59.017 58.200 0.005 0.000 1.043 43 S CB 1.073 64.273 63.200 0.001 0.000 0.939 43 S HN 0.497 nan 8.310 nan 0.000 0.504 44 T N 3.852 118.407 114.554 0.002 0.000 3.107 44 T HA 0.125 4.473 4.350 -0.003 0.000 0.249 44 T C 0.391 175.089 174.700 -0.003 0.000 1.096 44 T CA -0.199 61.901 62.100 0.000 0.000 1.012 44 T CB -0.577 68.291 68.868 0.001 0.000 0.977 44 T HN 0.773 nan 8.240 nan 0.000 0.527 45 N N 0.703 119.401 118.700 -0.002 0.000 2.287 45 N HA 0.164 4.901 4.740 -0.003 0.000 0.289 45 N C -1.632 173.878 175.510 0.000 0.000 1.066 45 N CA -0.563 52.485 53.050 -0.003 0.000 0.841 45 N CB 2.122 40.610 38.487 0.002 0.000 1.599 45 N HN 0.014 nan 8.380 nan 0.000 0.476 46 E N 1.385 121.585 120.200 -0.000 0.000 2.328 46 E HA -0.033 4.315 4.350 -0.003 0.000 0.265 46 E C -0.306 176.339 176.600 0.075 0.000 1.057 46 E CA -0.058 56.356 56.400 0.024 0.000 0.916 46 E CB 0.621 30.306 29.700 -0.024 0.000 0.993 46 E HN 0.537 nan 8.360 nan 0.000 0.446 47 Q N 3.794 123.646 119.800 0.085 0.000 2.257 47 Q HA 0.332 4.670 4.340 -0.003 0.000 0.262 47 Q C -0.812 175.274 176.000 0.143 0.000 0.997 47 Q CA -1.041 54.817 55.803 0.093 0.000 0.873 47 Q CB 1.759 30.514 28.738 0.029 0.000 1.312 47 Q HN 0.211 nan 8.270 nan 0.000 0.450 48 K N 2.818 123.278 120.400 0.099 0.000 2.201 48 K HA 0.327 4.645 4.320 -0.003 0.000 0.278 48 K C -0.694 175.838 176.600 -0.114 0.000 1.027 48 K CA -0.568 55.690 56.287 -0.050 0.000 0.909 48 K CB 0.752 33.208 32.500 -0.073 0.000 1.062 48 K HN 0.675 nan 8.250 nan 0.000 0.465 49 I N 3.082 123.550 120.570 -0.169 0.000 2.452 49 I HA -0.041 4.127 4.170 -0.003 0.000 0.287 49 I C 0.504 176.497 176.117 -0.207 0.000 1.079 49 I CA -0.057 61.092 61.300 -0.252 0.000 1.387 49 I CB 1.338 39.167 38.000 -0.286 0.000 1.404 49 I HN 0.548 nan 8.210 nan 0.000 0.522 50 S N 8.177 123.745 115.700 -0.219 0.000 2.400 50 S HA 0.297 4.764 4.470 -0.003 0.000 0.295 50 S C 0.153 174.710 174.600 -0.071 0.000 1.113 50 S CA -0.924 57.215 58.200 -0.103 0.000 1.064 50 S CB -0.149 63.022 63.200 -0.050 0.000 0.990 50 S HN 0.318 nan 8.310 nan 0.000 0.502 51 I N 4.326 124.891 120.570 -0.010 0.000 2.815 51 I HA 0.404 4.572 4.170 -0.003 0.000 0.291 51 I C 1.291 177.462 176.117 0.090 0.000 1.209 51 I CA 0.885 62.222 61.300 0.061 0.000 1.431 51 I CB -0.666 37.377 38.000 0.071 0.000 1.351 51 I HN 0.925 nan 8.210 nan 0.000 0.585 52 G N 2.745 111.621 108.800 0.128 0.000 2.362 52 G HA2 0.490 4.448 3.960 -0.003 0.000 0.656 52 G HA3 0.490 4.448 3.960 -0.003 0.000 0.656 52 G C -0.062 174.912 174.900 0.123 0.000 1.376 52 G CA -0.052 45.108 45.100 0.100 0.000 0.971 52 G HN 1.359 nan 8.290 nan 0.000 0.636 53 G N 0.930 109.764 108.800 0.056 0.000 2.591 53 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.298 53 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.298 53 G C 1.538 176.406 174.900 -0.053 0.000 1.195 53 G CA 2.058 47.167 45.100 0.014 0.000 0.989 53 G HN 2.311 nan 8.290 nan 0.000 0.551 54 R N 0.367 120.767 120.500 -0.168 0.000 2.328 54 R HA 0.129 4.467 4.340 -0.003 0.000 0.207 54 R C 0.085 176.097 176.300 -0.481 0.000 1.056 54 R CA 1.149 57.036 56.100 -0.356 0.000 1.016 54 R CB -0.197 29.805 30.300 -0.496 0.000 0.872 54 R HN 0.521 nan 8.270 nan 0.000 0.471 55 Y N 0.432 120.705 120.300 -0.046 0.000 2.335 55 Y HA 0.482 5.030 4.550 -0.004 0.000 0.338 55 Y C -0.408 175.442 175.900 -0.083 0.000 0.977 55 Y CA -1.231 56.822 58.100 -0.079 0.000 1.114 55 Y CB 2.198 40.619 38.460 -0.065 0.000 1.182 55 Y HN -0.175 nan 8.280 nan 0.000 0.463 56 V N 3.970 123.891 119.914 0.011 0.000 2.569 56 V HA 0.476 4.594 4.120 -0.003 0.000 0.301 56 V C -1.087 174.976 176.094 -0.051 0.000 1.044 56 V CA -0.418 61.874 62.300 -0.013 0.000 0.874 56 V CB 1.602 33.411 31.823 -0.022 0.000 1.002 56 V HN 0.901 nan 8.190 nan 0.000 0.424 57 E N 3.728 123.927 120.200 -0.002 0.000 2.204 57 E HA 0.668 5.016 4.350 -0.003 0.000 0.276 57 E C -1.032 175.624 176.600 0.094 0.000 0.974 57 E CA -0.524 55.904 56.400 0.046 0.000 0.815 57 E CB 1.898 31.696 29.700 0.163 0.000 1.119 57 E HN 0.782 nan 8.360 nan 0.000 0.393 58 T N 2.617 117.253 114.554 0.136 0.000 2.840 58 T HA 0.381 4.729 4.350 -0.003 0.000 0.287 58 T C -1.016 173.808 174.700 0.206 0.000 0.991 58 T CA -0.531 61.645 62.100 0.127 0.000 0.964 58 T CB 1.220 70.134 68.868 0.077 0.000 0.954 58 T HN 0.184 nan 8.240 nan 0.000 0.438 59 V N 3.777 123.796 119.914 0.175 0.000 2.604 59 V HA 0.582 4.700 4.120 -0.003 0.000 0.305 59 V C -0.285 175.889 176.094 0.133 0.000 1.043 59 V CA -0.959 61.461 62.300 0.199 0.000 0.888 59 V CB 2.018 33.927 31.823 0.144 0.000 0.995 59 V HN 0.796 nan 8.190 nan 0.000 0.429 60 N N 3.467 122.252 118.700 0.142 0.000 2.776 60 N HA 0.308 5.046 4.740 -0.003 0.000 0.245 60 N C 0.783 176.335 175.510 0.070 0.000 1.121 60 N CA -0.392 52.711 53.050 0.090 0.000 0.852 60 N CB 1.047 39.583 38.487 0.081 0.000 1.142 60 N HN 0.594 nan 8.380 nan 0.000 0.514 61 K N 0.859 121.286 120.400 0.045 0.000 2.063 61 K HA -0.088 4.230 4.320 -0.003 0.000 0.208 61 K C 1.750 178.360 176.600 0.017 0.000 1.048 61 K CA 1.440 57.740 56.287 0.022 0.000 0.928 61 K CB -0.080 32.429 32.500 0.015 0.000 0.713 61 K HN 0.507 nan 8.250 nan 0.000 0.442 62 G N 1.632 110.444 108.800 0.019 0.000 2.574 62 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.220 62 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.220 62 G C 1.494 176.397 174.900 0.005 0.000 1.173 62 G CA 1.626 46.732 45.100 0.011 0.000 0.772 62 G HN 0.465 nan 8.290 nan 0.000 0.585 63 S N -0.665 115.043 115.700 0.014 0.000 2.577 63 S HA 0.244 4.712 4.470 -0.003 0.000 0.219 63 S C 0.849 175.454 174.600 0.008 0.000 0.962 63 S CA 0.633 58.836 58.200 0.006 0.000 0.921 63 S CB -0.058 63.149 63.200 0.012 0.000 0.789 63 S HN 0.497 nan 8.310 nan 0.000 0.497 64 K N 1.176 121.587 120.400 0.019 0.000 3.077 64 K HA -0.157 4.160 4.320 -0.003 0.000 0.264 64 K C -0.173 176.505 176.600 0.130 0.000 1.008 64 K CA 0.788 57.091 56.287 0.027 0.000 0.740 64 K CB -2.483 29.986 32.500 -0.052 0.000 1.273 64 K HN 0.767 nan 8.250 nan 0.000 0.477 65 S N 0.155 115.975 115.700 0.200 0.000 2.599 65 S HA 0.899 5.367 4.470 -0.003 0.000 0.287 65 S C -0.449 174.433 174.600 0.470 0.000 1.105 65 S CA -0.926 57.452 58.200 0.296 0.000 0.899 65 S CB 2.022 65.287 63.200 0.109 0.000 1.100 65 S HN 0.497 nan 8.310 nan 0.000 0.482 66 F N -1.417 118.592 119.950 0.099 0.000 2.744 66 F HA 0.807 5.331 4.527 -0.004 0.000 0.311 66 F C -0.948 175.018 175.800 0.277 0.000 1.144 66 F CA -0.776 57.328 58.000 0.174 0.000 0.938 66 F CB 1.035 40.157 39.000 0.203 0.000 1.292 66 F HN 0.900 nan 8.300 nan 0.000 0.444 67 S N 1.577 117.441 115.700 0.273 0.000 2.564 67 S HA 0.808 5.276 4.470 -0.003 0.000 0.274 67 S C -2.085 172.478 174.600 -0.062 0.000 1.124 67 S CA -0.789 57.474 58.200 0.105 0.000 0.869 67 S CB 2.069 65.275 63.200 0.010 0.000 1.105 67 S HN 1.220 nan 8.310 nan 0.000 0.472 68 L N 1.603 122.515 121.223 -0.519 0.000 2.333 68 L HA 0.689 5.026 4.340 -0.003 0.000 0.280 68 L C -0.226 176.399 176.870 -0.408 0.000 1.004 68 L CA -0.518 53.864 54.840 -0.764 0.000 0.820 68 L CB 1.566 42.609 42.059 -1.693 0.000 1.247 68 L HN 0.927 nan 8.230 nan 0.000 0.416 69 R N 5.083 125.427 120.500 -0.259 0.000 2.460 69 R HA 0.695 5.033 4.340 -0.003 0.000 0.303 69 R C -1.302 174.899 176.300 -0.166 0.000 0.968 69 R CA -0.577 55.414 56.100 -0.182 0.000 0.889 69 R CB 1.054 31.280 30.300 -0.123 0.000 1.123 69 R HN 0.751 nan 8.270 nan 0.000 0.455 70 I N 4.842 125.309 120.570 -0.171 0.000 2.439 70 I HA 0.357 4.525 4.170 -0.003 0.000 0.283 70 I C -0.154 175.849 176.117 -0.191 0.000 1.023 70 I CA -0.816 60.370 61.300 -0.192 0.000 1.100 70 I CB 1.792 39.698 38.000 -0.156 0.000 1.238 70 I HN 0.523 nan 8.210 nan 0.000 0.445 71 R N 3.668 124.037 120.500 -0.218 0.000 2.531 71 R HA 0.294 4.632 4.340 -0.003 0.000 0.273 71 R C -0.598 175.607 176.300 -0.158 0.000 1.070 71 R CA -0.514 55.487 56.100 -0.164 0.000 1.112 71 R CB 0.288 30.500 30.300 -0.147 0.000 1.049 71 R HN 0.517 nan 8.270 nan 0.000 0.508 72 D N 1.019 121.355 120.400 -0.108 0.000 2.828 72 D HA -0.168 4.470 4.640 -0.003 0.000 0.241 72 D C -0.572 175.683 176.300 -0.075 0.000 1.142 72 D CA 0.473 54.424 54.000 -0.083 0.000 0.755 72 D CB -0.709 40.041 40.800 -0.083 0.000 1.014 72 D HN 0.338 nan 8.370 nan 0.000 0.420 73 L N 0.106 121.290 121.223 -0.065 0.000 2.472 73 L HA 0.335 4.673 4.340 -0.003 0.000 0.273 73 L C 1.468 178.326 176.870 -0.021 0.000 1.254 73 L CA 0.599 55.412 54.840 -0.044 0.000 0.823 73 L CB 0.344 42.378 42.059 -0.042 0.000 1.096 73 L HN 0.396 nan 8.230 nan 0.000 0.521 74 R N -0.855 119.647 120.500 0.004 0.000 2.741 74 R HA 0.335 4.673 4.340 -0.003 0.000 0.274 74 R C 0.182 176.500 176.300 0.031 0.000 1.029 74 R CA -1.024 55.084 56.100 0.013 0.000 0.880 74 R CB 0.662 30.970 30.300 0.012 0.000 1.264 74 R HN 0.130 nan 8.270 nan 0.000 0.465 75 V N 1.459 121.390 119.914 0.028 0.000 2.217 75 V HA -0.347 3.771 4.120 -0.003 0.000 0.248 75 V C 2.351 178.474 176.094 0.048 0.000 1.050 75 V CA 2.441 64.761 62.300 0.033 0.000 1.007 75 V CB -0.970 30.868 31.823 0.026 0.000 0.639 75 V HN 0.995 nan 8.190 nan 0.000 0.452 76 E N 0.029 120.259 120.200 0.049 0.000 2.393 76 E HA -0.298 4.050 4.350 -0.003 0.000 0.201 76 E C 1.247 177.900 176.600 0.087 0.000 1.025 76 E CA 1.622 58.057 56.400 0.059 0.000 0.856 76 E CB -0.487 29.246 29.700 0.054 0.000 0.771 76 E HN 0.591 nan 8.360 nan 0.000 0.526 77 D N 1.055 121.519 120.400 0.105 0.000 2.349 77 D HA 0.043 4.681 4.640 -0.003 0.000 0.224 77 D C -0.111 176.320 176.300 0.218 0.000 1.029 77 D CA 0.234 54.338 54.000 0.173 0.000 0.879 77 D CB 0.234 41.120 40.800 0.144 0.000 0.906 77 D HN 0.037 nan 8.370 nan 0.000 0.528 78 S N -0.064 115.724 115.700 0.147 0.000 2.549 78 S HA 0.548 5.016 4.470 -0.003 0.000 0.279 78 S C 0.715 175.405 174.600 0.149 0.000 1.321 78 S CA -0.121 58.169 58.200 0.151 0.000 1.054 78 S CB 1.749 65.005 63.200 0.093 0.000 0.899 78 S HN 0.375 nan 8.310 nan 0.000 0.497 79 G N 1.704 110.620 108.800 0.193 0.000 2.344 79 G HA2 0.344 4.302 3.960 -0.003 0.000 0.282 79 G HA3 0.344 4.302 3.960 -0.003 0.000 0.282 79 G C -1.446 173.554 174.900 0.166 0.000 1.281 79 G CA -0.847 44.319 45.100 0.110 0.000 0.877 79 G HN 0.592 nan 8.290 nan 0.000 0.494 80 T N 0.972 115.555 114.554 0.048 0.000 2.758 80 T HA 0.602 4.950 4.350 -0.003 0.000 0.285 80 T C -1.161 173.556 174.700 0.029 0.000 0.981 80 T CA 0.063 62.232 62.100 0.115 0.000 0.965 80 T CB 0.864 69.778 68.868 0.078 0.000 0.927 80 T HN 0.366 nan 8.240 nan 0.000 0.448 81 Y N 2.040 122.428 120.300 0.147 0.000 2.330 81 Y HA 0.510 5.058 4.550 -0.004 0.000 0.336 81 Y C 0.695 176.739 175.900 0.240 0.000 1.036 81 Y CA -0.875 57.355 58.100 0.217 0.000 1.125 81 Y CB 1.372 39.971 38.460 0.231 0.000 1.194 81 Y HN 0.363 nan 8.280 nan 0.000 0.469 82 K N 3.258 123.885 120.400 0.378 0.000 2.397 82 K HA 0.505 4.823 4.320 -0.003 0.000 0.253 82 K C -1.126 175.636 176.600 0.269 0.000 0.932 82 K CA -0.781 55.677 56.287 0.286 0.000 0.795 82 K CB 1.350 33.961 32.500 0.185 0.000 1.159 82 K HN 0.786 nan 8.250 nan 0.000 0.424 83 c N 0.285 118.872 118.600 -0.020 0.000 2.466 83 c HA 0.845 5.413 4.570 -0.003 0.000 0.379 83 c C 0.763 174.786 174.090 -0.112 0.000 1.251 83 c CA -0.732 55.281 56.329 -0.527 0.000 2.263 83 c CB 0.100 41.966 42.510 -1.074 0.000 2.511 83 c HN 0.852 nan 8.230 nan 0.000 0.573 84 G N 1.037 109.794 108.800 -0.072 0.000 2.530 84 G HA2 0.727 4.685 3.960 -0.003 0.000 0.316 84 G HA3 0.727 4.685 3.960 -0.003 0.000 0.316 84 G C -0.774 174.036 174.900 -0.149 0.000 1.298 84 G CA -0.341 44.785 45.100 0.043 0.000 0.948 84 G HN 1.556 nan 8.290 nan 0.000 0.486 85 A N 2.220 124.810 122.820 -0.383 0.000 2.311 85 A HA 0.755 5.073 4.320 -0.003 0.000 0.306 85 A C -1.404 175.851 177.584 -0.548 0.000 1.189 85 A CA -0.597 51.215 52.037 -0.375 0.000 0.791 85 A CB 0.685 19.587 19.000 -0.162 0.000 1.172 85 A HN 0.637 nan 8.150 nan 0.000 0.481 86 Y N 1.389 121.691 120.300 0.003 0.000 2.377 86 Y HA 0.661 5.209 4.550 -0.003 0.000 0.339 86 Y C -0.217 175.709 175.900 0.044 0.000 1.011 86 Y CA -0.719 57.356 58.100 -0.042 0.000 1.093 86 Y CB 1.641 40.043 38.460 -0.097 0.000 1.201 86 Y HN 0.671 nan 8.280 nan 0.000 0.455 87 F N -0.333 119.646 119.950 0.049 0.000 2.591 87 F HA 0.878 5.402 4.527 -0.004 0.000 0.309 87 F C -0.454 175.346 175.800 -0.000 0.000 1.098 87 F CA -0.862 57.145 58.000 0.011 0.000 0.937 87 F CB 1.918 40.898 39.000 -0.034 0.000 1.250 87 F HN 0.408 nan 8.300 nan 0.000 0.447 88 S N 0.303 116.094 115.700 0.151 0.000 2.703 88 S HA 0.384 4.852 4.470 -0.003 0.000 0.273 88 S C -1.220 173.455 174.600 0.125 0.000 1.178 88 S CA -0.508 57.735 58.200 0.070 0.000 0.838 88 S CB 1.078 64.199 63.200 -0.131 0.000 1.178 88 S HN 0.857 nan 8.310 nan 0.000 0.494 89 D N 1.204 121.661 120.400 0.095 0.000 2.261 89 D HA 0.533 5.171 4.640 -0.003 0.000 0.289 89 D C 0.975 177.371 176.300 0.160 0.000 1.162 89 D CA 0.303 54.368 54.000 0.108 0.000 1.089 89 D CB -0.217 40.629 40.800 0.076 0.000 1.162 89 D HN 0.554 nan 8.370 nan 0.000 0.521 90 A N -1.208 121.691 122.820 0.132 0.000 2.066 90 A HA 0.142 4.460 4.320 -0.003 0.000 0.198 90 A C 2.112 179.779 177.584 0.140 0.000 1.405 90 A CA 0.636 52.765 52.037 0.154 0.000 0.973 90 A CB -0.491 18.560 19.000 0.085 0.000 1.026 90 A HN 0.389 nan 8.150 nan 0.000 0.474 91 M N 1.414 121.070 119.600 0.093 0.000 2.143 91 M HA -0.121 4.357 4.480 -0.003 0.000 0.258 91 M C 1.240 177.588 176.300 0.081 0.000 1.071 91 M CA 1.724 57.068 55.300 0.073 0.000 1.088 91 M CB -0.289 32.343 32.600 0.052 0.000 1.360 91 M HN 0.469 nan 8.290 nan 0.000 0.404 92 S N 2.451 118.195 115.700 0.073 0.000 2.481 92 S HA 0.089 4.557 4.470 -0.003 0.000 0.282 92 S C -0.249 174.396 174.600 0.074 0.000 1.243 92 S CA -0.677 57.542 58.200 0.032 0.000 1.078 92 S CB -0.351 62.805 63.200 -0.073 0.000 0.916 92 S HN 0.582 nan 8.310 nan 0.000 0.495 93 N N 3.868 122.618 118.700 0.084 0.000 2.470 93 N HA 0.051 4.789 4.740 -0.003 0.000 0.268 93 N C -0.155 175.371 175.510 0.027 0.000 1.136 93 N CA -0.437 52.663 53.050 0.084 0.000 0.961 93 N CB -0.197 38.287 38.487 -0.005 0.000 1.067 93 N HN 0.729 nan 8.380 nan 0.000 0.468 94 Y N 0.334 120.576 120.300 -0.096 0.000 2.616 94 Y HA -0.126 4.422 4.550 -0.003 0.000 0.296 94 Y C 2.162 177.971 175.900 -0.151 0.000 1.154 94 Y CA 0.529 58.574 58.100 -0.093 0.000 1.325 94 Y CB 0.089 38.507 38.460 -0.071 0.000 1.007 94 Y HN 0.692 nan 8.280 nan 0.000 0.542 95 S N -0.972 114.632 115.700 -0.161 0.000 2.595 95 S HA -0.092 4.375 4.470 -0.003 0.000 0.235 95 S C -0.142 174.228 174.600 -0.383 0.000 0.974 95 S CA 0.255 58.270 58.200 -0.308 0.000 0.942 95 S CB -0.845 62.101 63.200 -0.424 0.000 0.766 95 S HN 0.365 nan 8.310 nan 0.000 0.536 96 Y N 1.296 121.575 120.300 -0.035 0.000 2.409 96 Y HA 0.539 5.087 4.550 -0.003 0.000 0.343 96 Y C -2.560 173.272 175.900 -0.114 0.000 0.973 96 Y CA -3.073 54.987 58.100 -0.067 0.000 1.064 96 Y CB 1.197 39.617 38.460 -0.067 0.000 1.207 96 Y HN 0.033 nan 8.280 nan 0.000 0.452 97 P HA 0.046 nan 4.420 nan 0.000 0.268 97 P C -0.387 176.853 177.300 -0.101 0.000 1.205 97 P CA -0.024 63.043 63.100 -0.055 0.000 0.771 97 P CB 0.487 32.160 31.700 -0.045 0.000 0.858 98 I N 0.755 121.223 120.570 -0.170 0.000 2.612 98 I HA 0.445 4.613 4.170 -0.003 0.000 0.295 98 I C -2.096 173.918 176.117 -0.171 0.000 1.011 98 I CA -2.896 58.269 61.300 -0.224 0.000 1.326 98 I CB 0.270 38.075 38.000 -0.325 0.000 1.427 98 I HN 0.136 nan 8.210 nan 0.000 0.537 99 P HA 0.167 nan 4.420 nan 0.000 0.266 99 P C -0.116 176.768 177.300 -0.693 0.000 1.186 99 P CA 0.253 63.057 63.100 -0.494 0.000 0.767 99 P CB 0.382 31.656 31.700 -0.710 0.000 0.820 100 G N 0.650 109.191 108.800 -0.432 0.000 2.623 100 G HA2 0.531 4.489 3.960 -0.003 0.000 0.290 100 G HA3 0.531 4.489 3.960 -0.003 0.000 0.290 100 G C -1.779 173.012 174.900 -0.181 0.000 1.437 100 G CA -0.455 44.345 45.100 -0.500 0.000 0.798 100 G HN 0.372 nan 8.290 nan 0.000 0.488 101 E N -0.022 120.076 120.200 -0.168 0.000 2.340 101 E HA 0.437 4.785 4.350 -0.003 0.000 0.273 101 E C -0.844 175.704 176.600 -0.087 0.000 0.891 101 E CA -0.638 55.747 56.400 -0.026 0.000 0.757 101 E CB 2.939 32.703 29.700 0.107 0.000 1.231 101 E HN 0.459 nan 8.360 nan 0.000 0.439 102 K N 0.103 120.493 120.400 -0.017 0.000 2.208 102 K HA 0.604 4.922 4.320 -0.003 0.000 0.247 102 K C 0.315 176.943 176.600 0.047 0.000 0.953 102 K CA -0.857 55.431 56.287 0.003 0.000 0.837 102 K CB 1.791 34.288 32.500 -0.005 0.000 1.131 102 K HN 0.563 nan 8.250 nan 0.000 0.431 103 G N -0.035 108.794 108.800 0.048 0.000 2.569 103 G HA2 0.259 4.216 3.960 -0.003 0.000 0.249 103 G HA3 0.259 4.216 3.960 -0.003 0.000 0.249 103 G C 0.840 175.785 174.900 0.075 0.000 1.216 103 G CA -0.118 45.023 45.100 0.069 0.000 0.845 103 G HN 0.669 nan 8.290 nan 0.000 0.568 104 A N 0.023 122.891 122.820 0.080 0.000 2.070 104 A HA 0.446 4.764 4.320 -0.003 0.000 0.220 104 A C 1.624 179.253 177.584 0.075 0.000 1.159 104 A CA 1.868 53.944 52.037 0.065 0.000 0.656 104 A CB -0.871 18.163 19.000 0.056 0.000 0.800 104 A HN 2.621 nan 8.150 nan 0.000 0.453 105 G N -3.330 105.530 108.800 0.099 0.000 2.570 105 G HA2 0.181 4.139 3.960 -0.003 0.000 0.686 105 G HA3 0.181 4.139 3.960 -0.003 0.000 0.686 105 G C -0.527 174.458 174.900 0.141 0.000 1.257 105 G CA -0.388 44.792 45.100 0.134 0.000 0.846 105 G HN 0.676 nan 8.290 nan 0.000 0.627 106 T N 0.501 115.170 114.554 0.193 0.000 2.833 106 T HA 0.537 4.885 4.350 -0.003 0.000 0.297 106 T C 0.181 174.998 174.700 0.195 0.000 1.015 106 T CA 0.180 62.381 62.100 0.168 0.000 0.963 106 T CB 1.520 70.482 68.868 0.156 0.000 0.955 106 T HN 1.785 nan 8.240 nan 0.000 0.449 107 V N 6.457 126.452 119.914 0.135 0.000 2.389 107 V HA 0.638 4.756 4.120 -0.003 0.000 0.264 107 V C -0.448 175.717 176.094 0.119 0.000 1.049 107 V CA -0.631 61.751 62.300 0.135 0.000 0.932 107 V CB 0.295 32.175 31.823 0.094 0.000 1.011 107 V HN 0.708 nan 8.190 nan 0.000 0.475 108 L N 7.057 128.376 121.223 0.160 0.000 2.282 108 L HA 0.741 5.079 4.340 -0.003 0.000 0.288 108 L C 0.168 177.097 176.870 0.099 0.000 1.033 108 L CA 0.534 55.440 54.840 0.110 0.000 0.807 108 L CB 1.806 43.925 42.059 0.101 0.000 1.209 108 L HN 0.785 nan 8.230 nan 0.000 0.423 109 T N 4.487 119.077 114.554 0.059 0.000 2.794 109 T HA 0.651 4.999 4.350 -0.003 0.000 0.280 109 T C -0.555 174.168 174.700 0.037 0.000 0.987 109 T CA -0.500 61.630 62.100 0.051 0.000 0.993 109 T CB 1.522 70.413 68.868 0.038 0.000 0.939 109 T HN 0.384 nan 8.240 nan 0.000 0.449 110 V N 3.914 123.853 119.914 0.040 0.000 2.448 110 V HA 0.530 4.648 4.120 -0.003 0.000 0.295 110 V C -0.517 175.591 176.094 0.023 0.000 1.025 110 V CA -1.058 61.259 62.300 0.027 0.000 0.859 110 V CB 1.573 33.415 31.823 0.031 0.000 0.988 110 V HN 0.756 nan 8.190 nan 0.000 0.431 111 K N 3.019 123.428 120.400 0.015 0.000 2.208 111 K HA 0.891 5.209 4.320 -0.003 0.000 0.247 111 K C -0.061 176.544 176.600 0.008 0.000 0.953 111 K CA -0.329 55.965 56.287 0.012 0.000 0.837 111 K CB 1.706 34.212 32.500 0.010 0.000 1.131 111 K HN 0.768 nan 8.250 nan 0.000 0.431 112 A N 0.787 123.612 122.820 0.008 0.000 2.246 112 A HA 0.836 5.154 4.320 -0.003 0.000 0.291 112 A C -0.462 177.123 177.584 0.003 0.000 1.103 112 A CA -0.044 51.996 52.037 0.004 0.000 0.844 112 A CB 0.525 19.528 19.000 0.005 0.000 1.136 112 A HN 0.762 nan 8.150 nan 0.000 0.500 113 A N 0.000 122.820 122.820 0.000 0.000 2.254 113 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 113 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 113 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 113 A HN 0.000 nan 8.150 nan 0.000 0.486