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 3a4d_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.996 174.990 0.009 0.000 1.270 10 C CA 0.000 59.026 59.018 0.013 0.000 1.963 10 C CB 0.000 27.762 27.740 0.037 0.000 2.134 11 P HA 0.217 nan 4.420 nan 0.000 0.245 11 P C -0.197 177.032 177.300 -0.118 0.000 1.203 11 P CA 0.350 63.455 63.100 0.008 0.000 0.792 11 P CB 0.347 32.091 31.700 0.073 0.000 0.997 12 L N -0.246 120.818 121.223 -0.265 0.000 2.528 12 L HA 0.517 4.847 4.340 -0.017 0.000 0.267 12 L C -1.305 175.450 176.870 -0.192 0.000 0.961 12 L CA -0.571 54.078 54.840 -0.318 0.000 0.866 12 L CB 1.618 43.245 42.059 -0.719 0.000 1.248 12 L HN -0.260 nan 8.230 nan 0.000 0.404 13 M N 4.345 123.864 119.600 -0.134 0.000 2.619 13 M HA 0.758 5.228 4.480 -0.017 0.000 0.297 13 M C -1.332 174.865 176.300 -0.171 0.000 1.229 13 M CA -0.905 54.288 55.300 -0.178 0.000 0.860 13 M CB 2.637 35.150 32.600 -0.146 0.000 1.741 13 M HN 0.238 nan 8.290 nan 0.000 0.462 14 V N 1.515 121.297 119.914 -0.221 0.000 2.709 14 V HA 0.642 4.751 4.120 -0.017 0.000 0.308 14 V C -1.049 174.933 176.094 -0.186 0.000 1.062 14 V CA -0.731 61.470 62.300 -0.165 0.000 0.901 14 V CB 2.284 34.019 31.823 -0.147 0.000 1.003 14 V HN 0.798 nan 8.190 nan 0.000 0.425 15 K N 3.417 123.735 120.400 -0.137 0.000 2.471 15 K HA 0.807 5.117 4.320 -0.017 0.000 0.252 15 K C -1.945 174.592 176.600 -0.106 0.000 0.938 15 K CA -0.413 55.801 56.287 -0.121 0.000 0.796 15 K CB 2.181 34.627 32.500 -0.089 0.000 1.161 15 K HN 0.429 nan 8.250 nan 0.000 0.425 16 V N 5.481 125.321 119.914 -0.123 0.000 2.588 16 V HA 0.522 4.632 4.120 -0.017 0.000 0.304 16 V C -0.655 175.360 176.094 -0.132 0.000 1.042 16 V CA -0.843 61.370 62.300 -0.144 0.000 0.877 16 V CB 1.453 33.144 31.823 -0.221 0.000 0.996 16 V HN 0.722 nan 8.190 nan 0.000 0.425 17 L N 2.827 123.995 121.223 -0.092 0.000 2.333 17 L HA 0.665 4.994 4.340 -0.017 0.000 0.269 17 L C -0.777 176.074 176.870 -0.030 0.000 1.010 17 L CA -0.622 54.188 54.840 -0.051 0.000 0.818 17 L CB 2.221 44.281 42.059 0.001 0.000 1.306 17 L HN 0.570 nan 8.230 nan 0.000 0.430 18 D N 0.980 121.394 120.400 0.022 0.000 2.392 18 D HA 0.349 4.979 4.640 -0.017 0.000 0.228 18 D C 0.420 176.846 176.300 0.212 0.000 1.074 18 D CA -0.376 53.710 54.000 0.144 0.000 0.838 18 D CB 2.179 43.073 40.800 0.156 0.000 1.067 18 D HN 0.599 nan 8.370 nan 0.000 0.511 19 A N 3.275 126.258 122.820 0.272 0.000 2.168 19 A HA 0.012 4.322 4.320 -0.017 0.000 0.215 19 A C 1.833 179.541 177.584 0.206 0.000 1.152 19 A CA 0.574 52.734 52.037 0.206 0.000 0.716 19 A CB 0.126 19.235 19.000 0.180 0.000 0.794 19 A HN 0.481 nan 8.150 nan 0.000 0.465 20 V N -0.577 119.520 119.914 0.305 0.000 2.500 20 V HA -0.064 4.046 4.120 -0.017 0.000 0.243 20 V C 2.332 178.542 176.094 0.193 0.000 1.039 20 V CA 1.543 63.990 62.300 0.246 0.000 1.053 20 V CB -0.507 31.518 31.823 0.337 0.000 0.695 20 V HN 0.506 nan 8.190 nan 0.000 0.463 21 R N 0.097 120.724 120.500 0.211 0.000 2.290 21 R HA 0.263 4.593 4.340 -0.017 0.000 0.197 21 R C 1.324 177.689 176.300 0.107 0.000 0.913 21 R CA 0.654 56.840 56.100 0.144 0.000 1.040 21 R CB 0.325 30.713 30.300 0.145 0.000 0.992 21 R HN 0.538 nan 8.270 nan 0.000 0.500 22 G N 2.247 111.114 108.800 0.112 0.000 2.324 22 G HA2 -0.270 3.680 3.960 -0.017 0.000 0.292 22 G HA3 -0.270 3.680 3.960 -0.017 0.000 0.292 22 G C -0.211 174.727 174.900 0.063 0.000 1.079 22 G CA 0.533 45.681 45.100 0.079 0.000 1.026 22 G HN 0.440 nan 8.290 nan 0.000 0.506 23 S N -1.315 114.425 115.700 0.067 0.000 2.570 23 S HA 0.868 5.328 4.470 -0.017 0.000 0.270 23 S C -2.949 171.667 174.600 0.028 0.000 1.149 23 S CA -1.159 57.070 58.200 0.049 0.000 0.837 23 S CB 3.110 66.346 63.200 0.060 0.000 1.124 23 S HN 0.242 nan 8.310 nan 0.000 0.465 24 P HA 0.268 nan 4.420 nan 0.000 0.267 24 P C -0.642 176.630 177.300 -0.046 0.000 1.200 24 P CA 0.004 63.089 63.100 -0.026 0.000 0.772 24 P CB 0.121 31.808 31.700 -0.022 0.000 0.855 25 A N 4.474 127.201 122.820 -0.155 0.000 2.415 25 A HA 0.374 4.684 4.320 -0.017 0.000 0.309 25 A C 0.478 177.932 177.584 -0.218 0.000 1.356 25 A CA -0.571 51.263 52.037 -0.338 0.000 0.998 25 A CB -0.845 17.681 19.000 -0.790 0.000 1.145 25 A HN 0.441 nan 8.150 nan 0.000 0.545 26 I N 1.841 122.397 120.570 -0.023 0.000 2.472 26 I HA 0.135 4.295 4.170 -0.017 0.000 0.290 26 I C 0.811 176.947 176.117 0.032 0.000 1.016 26 I CA -0.317 60.983 61.300 0.000 0.000 1.348 26 I CB 0.782 38.800 38.000 0.031 0.000 1.417 26 I HN 0.823 nan 8.210 nan 0.000 0.521 27 N N 2.795 121.488 118.700 -0.011 0.000 2.747 27 N HA -0.148 4.581 4.740 -0.017 0.000 0.249 27 N C -0.961 174.548 175.510 -0.001 0.000 1.107 27 N CA 0.310 53.358 53.050 -0.003 0.000 0.707 27 N CB -0.748 37.752 38.487 0.022 0.000 1.054 27 N HN 0.316 nan 8.380 nan 0.000 0.555 28 V N 0.475 120.350 119.914 -0.064 0.000 2.461 28 V HA 0.654 4.763 4.120 -0.017 0.000 0.275 28 V C 1.042 177.087 176.094 -0.081 0.000 1.047 28 V CA -0.341 61.904 62.300 -0.092 0.000 0.955 28 V CB 1.186 32.856 31.823 -0.256 0.000 0.988 28 V HN 0.399 nan 8.190 nan 0.000 0.471 29 A N 5.378 128.176 122.820 -0.036 0.000 2.425 29 A HA 0.626 4.936 4.320 -0.017 0.000 0.249 29 A C -0.375 177.173 177.584 -0.061 0.000 1.084 29 A CA -0.173 51.835 52.037 -0.048 0.000 0.781 29 A CB 0.500 19.530 19.000 0.049 0.000 1.019 29 A HN 0.711 nan 8.150 nan 0.000 0.490 30 V N 3.577 123.388 119.914 -0.172 0.000 2.577 30 V HA 0.373 4.482 4.120 -0.017 0.000 0.303 30 V C -1.033 174.874 176.094 -0.311 0.000 1.042 30 V CA -0.482 61.730 62.300 -0.146 0.000 0.872 30 V CB 1.727 33.459 31.823 -0.151 0.000 0.998 30 V HN 1.013 nan 8.190 nan 0.000 0.423 31 H N 2.020 121.005 119.070 -0.140 0.000 2.529 31 H HA 0.758 5.304 4.556 -0.018 0.000 0.348 31 H C -0.628 174.479 175.328 -0.367 0.000 1.079 31 H CA -0.476 55.396 56.048 -0.293 0.000 1.198 31 H CB 2.094 31.679 29.762 -0.295 0.000 1.521 31 H HN 0.455 nan 8.280 nan 0.000 0.514 32 V N 4.105 123.815 119.914 -0.340 0.000 2.628 32 V HA 0.468 4.578 4.120 -0.017 0.000 0.306 32 V C -0.730 175.190 176.094 -0.290 0.000 1.045 32 V CA -0.744 61.478 62.300 -0.129 0.000 0.905 32 V CB 1.158 33.069 31.823 0.146 0.000 0.997 32 V HN 0.551 nan 8.190 nan 0.000 0.436 33 F N 2.052 122.113 119.950 0.185 0.000 2.588 33 F HA 0.730 5.246 4.527 -0.018 0.000 0.314 33 F C 0.043 175.971 175.800 0.212 0.000 1.069 33 F CA -0.766 57.372 58.000 0.230 0.000 0.931 33 F CB 2.102 41.183 39.000 0.135 0.000 1.260 33 F HN 0.331 nan 8.300 nan 0.000 0.465 34 R N 1.663 122.373 120.500 0.350 0.000 2.637 34 R HA 0.491 4.821 4.340 -0.017 0.000 0.291 34 R C -1.049 175.266 176.300 0.026 0.000 0.963 34 R CA -0.978 55.066 56.100 -0.093 0.000 0.901 34 R CB 1.543 31.568 30.300 -0.458 0.000 1.160 34 R HN 0.644 nan 8.270 nan 0.000 0.457 35 K N 2.402 122.656 120.400 -0.244 0.000 2.322 35 K HA 0.324 4.633 4.320 -0.017 0.000 0.283 35 K C -0.901 175.491 176.600 -0.348 0.000 1.042 35 K CA 0.029 55.982 56.287 -0.557 0.000 0.958 35 K CB 1.206 33.226 32.500 -0.800 0.000 0.984 35 K HN 0.643 nan 8.250 nan 0.000 0.473 36 A N 3.241 125.889 122.820 -0.286 0.000 2.256 36 A HA 0.588 4.897 4.320 -0.017 0.000 0.318 36 A C 0.903 178.374 177.584 -0.188 0.000 1.103 36 A CA -0.009 51.921 52.037 -0.178 0.000 0.860 36 A CB 0.871 19.807 19.000 -0.106 0.000 1.182 36 A HN 0.902 nan 8.150 nan 0.000 0.501 37 A N 0.104 122.845 122.820 -0.132 0.000 2.070 37 A HA -0.080 4.230 4.320 -0.017 0.000 0.220 37 A C 1.210 178.722 177.584 -0.121 0.000 1.159 37 A CA 1.903 53.867 52.037 -0.122 0.000 0.656 37 A CB -0.609 18.339 19.000 -0.087 0.000 0.800 37 A HN 0.858 nan 8.150 nan 0.000 0.453 38 D N -1.577 118.752 120.400 -0.117 0.000 2.324 38 D HA 0.008 4.638 4.640 -0.017 0.000 0.235 38 D C -0.066 176.142 176.300 -0.153 0.000 1.095 38 D CA 0.549 54.482 54.000 -0.111 0.000 0.871 38 D CB -0.432 40.319 40.800 -0.081 0.000 0.906 38 D HN 0.355 nan 8.370 nan 0.000 0.522 39 D N -0.606 119.663 120.400 -0.219 0.000 2.946 39 D HA -0.161 4.469 4.640 -0.017 0.000 0.202 39 D C 0.009 176.066 176.300 -0.406 0.000 1.068 39 D CA 1.488 55.300 54.000 -0.312 0.000 1.011 39 D CB -1.737 38.924 40.800 -0.232 0.000 1.105 39 D HN 0.592 nan 8.370 nan 0.000 0.425 40 T N -2.701 111.667 114.554 -0.310 0.000 2.874 40 T HA 0.422 4.762 4.350 -0.017 0.000 0.281 40 T C 0.196 174.677 174.700 -0.365 0.000 0.994 40 T CA -0.561 61.369 62.100 -0.284 0.000 1.015 40 T CB 1.033 69.837 68.868 -0.108 0.000 1.028 40 T HN 0.159 nan 8.240 nan 0.000 0.523 41 W N 1.392 122.638 121.300 -0.090 0.000 2.335 41 W HA 0.387 5.036 4.660 -0.017 0.000 0.306 41 W C 0.446 177.007 176.519 0.069 0.000 1.216 41 W CA -0.791 56.510 57.345 -0.072 0.000 1.237 41 W CB 0.745 30.027 29.460 -0.297 0.000 1.243 41 W HN 0.531 nan 8.180 nan 0.000 0.493 42 E N 4.465 124.901 120.200 0.393 0.000 2.175 42 E HA 0.272 4.611 4.350 -0.017 0.000 0.278 42 E C -2.260 174.636 176.600 0.495 0.000 0.969 42 E CA -2.178 54.434 56.400 0.353 0.000 0.796 42 E CB 1.052 30.876 29.700 0.207 0.000 1.104 42 E HN -0.023 nan 8.360 nan 0.000 0.395 43 P HA -0.095 nan 4.420 nan 0.000 0.263 43 P C -0.394 177.016 177.300 0.182 0.000 1.175 43 P CA 0.569 63.767 63.100 0.163 0.000 0.761 43 P CB 0.250 32.015 31.700 0.108 0.000 0.794 44 F N 3.196 123.104 119.950 -0.071 0.000 2.531 44 F HA 0.589 5.106 4.527 -0.017 0.000 0.273 44 F C -0.065 175.717 175.800 -0.030 0.000 0.960 44 F CA 0.584 58.596 58.000 0.021 0.000 1.207 44 F CB 0.360 39.446 39.000 0.143 0.000 1.012 44 F HN 0.370 nan 8.300 nan 0.000 0.738 45 A N -0.143 122.598 122.820 -0.132 0.000 2.608 45 A HA 0.678 4.987 4.320 -0.017 0.000 0.292 45 A C -1.103 176.354 177.584 -0.212 0.000 1.066 45 A CA 0.108 52.014 52.037 -0.219 0.000 0.676 45 A CB 0.687 19.569 19.000 -0.196 0.000 1.277 45 A HN 0.586 nan 8.150 nan 0.000 0.413 46 S N -0.614 114.940 115.700 -0.243 0.000 2.615 46 S HA 0.984 5.444 4.470 -0.017 0.000 0.269 46 S C -0.173 174.257 174.600 -0.284 0.000 1.161 46 S CA -0.034 57.955 58.200 -0.353 0.000 0.817 46 S CB 1.109 63.974 63.200 -0.559 0.000 1.131 46 S HN 2.683 nan 8.310 nan 0.000 0.467 47 G N 0.216 108.833 108.800 -0.305 0.000 0.000 47 G HA2 0.551 4.501 3.960 -0.017 0.000 0.000 47 G HA3 0.551 4.501 3.960 -0.017 0.000 0.000 47 G C -2.346 172.442 174.900 -0.187 0.000 0.000 47 G CA -0.820 44.158 45.100 -0.203 0.000 0.000 47 G HN 0.612 nan 8.290 nan 0.000 0.000 48 K N 0.979 121.301 120.400 -0.129 0.000 2.316 48 K HA 0.593 4.903 4.320 -0.017 0.000 0.251 48 K C 0.123 176.666 176.600 -0.096 0.000 0.934 48 K CA -0.477 55.750 56.287 -0.101 0.000 0.802 48 K CB 1.757 34.216 32.500 -0.067 0.000 1.171 48 K HN 0.892 nan 8.250 nan 0.000 0.426 49 T N -0.921 113.571 114.554 -0.103 0.000 2.926 49 T HA 0.120 4.459 4.350 -0.017 0.000 0.307 49 T C 0.944 175.604 174.700 -0.067 0.000 1.059 49 T CA -0.552 61.486 62.100 -0.104 0.000 1.122 49 T CB 0.545 69.334 68.868 -0.132 0.000 0.972 49 T HN 0.535 nan 8.240 nan 0.000 0.545 50 S N 1.767 117.439 115.700 -0.048 0.000 2.640 50 S HA 0.177 4.637 4.470 -0.017 0.000 0.262 50 S C 1.157 175.746 174.600 -0.018 0.000 1.232 50 S CA -0.824 57.364 58.200 -0.019 0.000 0.988 50 S CB 0.242 63.449 63.200 0.011 0.000 1.034 50 S HN 0.764 nan 8.310 nan 0.000 0.569 51 E N 0.639 120.835 120.200 -0.006 0.000 2.267 51 E HA -0.109 4.231 4.350 -0.017 0.000 0.197 51 E C 1.647 178.245 176.600 -0.002 0.000 0.998 51 E CA 1.372 57.771 56.400 -0.002 0.000 0.830 51 E CB -0.267 29.434 29.700 0.001 0.000 0.751 51 E HN 0.765 nan 8.360 nan 0.000 0.491 52 S N -1.151 114.550 115.700 0.001 0.000 2.597 52 S HA 0.269 4.728 4.470 -0.017 0.000 0.224 52 S C 1.356 175.946 174.600 -0.017 0.000 0.955 52 S CA 0.320 58.522 58.200 0.002 0.000 0.933 52 S CB 0.627 63.840 63.200 0.021 0.000 0.788 52 S HN 0.272 nan 8.310 nan 0.000 0.488 53 G N 0.463 109.239 108.800 -0.040 0.000 2.148 53 G HA2 -0.233 3.717 3.960 -0.017 0.000 0.254 53 G HA3 -0.233 3.717 3.960 -0.017 0.000 0.254 53 G C -0.276 174.564 174.900 -0.101 0.000 0.981 53 G CA 0.285 45.337 45.100 -0.080 0.000 0.670 53 G HN 0.621 nan 8.290 nan 0.000 0.528 54 E N -1.149 118.998 120.200 -0.088 0.000 2.235 54 E HA 0.761 5.101 4.350 -0.017 0.000 0.265 54 E C -0.885 175.584 176.600 -0.218 0.000 0.940 54 E CA -1.098 55.198 56.400 -0.174 0.000 0.819 54 E CB 2.166 31.793 29.700 -0.120 0.000 1.206 54 E HN 0.215 nan 8.360 nan 0.000 0.409 55 L N 2.133 123.135 121.223 -0.368 0.000 2.439 55 L HA 0.359 4.688 4.340 -0.017 0.000 0.270 55 L C -1.602 174.999 176.870 -0.449 0.000 0.972 55 L CA -0.326 54.336 54.840 -0.297 0.000 0.836 55 L CB 1.168 43.104 42.059 -0.205 0.000 1.255 55 L HN 0.564 nan 8.230 nan 0.000 0.404 56 H N 3.256 122.279 119.070 -0.077 0.000 2.731 56 H HA 0.641 5.187 4.556 -0.017 0.000 0.368 56 H C 0.619 175.897 175.328 -0.082 0.000 1.168 56 H CA -0.122 55.881 56.048 -0.075 0.000 1.181 56 H CB 2.272 31.998 29.762 -0.060 0.000 1.743 56 H HN 0.791 nan 8.280 nan 0.000 0.547 57 G N 1.096 109.919 108.800 0.038 0.000 2.136 57 G HA2 -0.255 3.695 3.960 -0.017 0.000 0.242 57 G HA3 -0.255 3.695 3.960 -0.017 0.000 0.242 57 G C 1.110 175.971 174.900 -0.065 0.000 0.989 57 G CA 0.480 45.573 45.100 -0.012 0.000 0.682 57 G HN 0.538 nan 8.290 nan 0.000 0.522 58 L N -0.857 120.311 121.223 -0.093 0.000 2.017 58 L HA 0.139 4.469 4.340 -0.017 0.000 0.208 58 L C 1.858 178.639 176.870 -0.149 0.000 1.073 58 L CA 2.238 57.002 54.840 -0.127 0.000 0.745 58 L CB -0.238 41.744 42.059 -0.127 0.000 0.894 58 L HN 0.504 nan 8.230 nan 0.000 0.432 59 T N -2.590 111.889 114.554 -0.126 0.000 2.618 59 T HA 0.454 4.794 4.350 -0.017 0.000 0.293 59 T C -0.901 173.775 174.700 -0.040 0.000 1.093 59 T CA -0.084 61.958 62.100 -0.097 0.000 1.061 59 T CB 1.631 70.522 68.868 0.037 0.000 1.498 59 T HN 0.211 nan 8.240 nan 0.000 0.494 60 T N -1.065 113.511 114.554 0.037 0.000 2.916 60 T HA 0.551 4.891 4.350 -0.017 0.000 0.292 60 T C 0.778 175.561 174.700 0.138 0.000 1.064 60 T CA -0.696 61.438 62.100 0.057 0.000 1.011 60 T CB 1.720 70.615 68.868 0.046 0.000 1.152 60 T HN 0.612 nan 8.240 nan 0.000 0.510 61 E N 0.154 120.429 120.200 0.124 0.000 2.118 61 E HA -0.193 4.146 4.350 -0.017 0.000 0.195 61 E C 1.837 178.539 176.600 0.170 0.000 0.992 61 E CA 1.242 57.743 56.400 0.169 0.000 0.804 61 E CB 0.028 29.800 29.700 0.121 0.000 0.741 61 E HN 0.847 nan 8.360 nan 0.000 0.458 62 E N 0.725 121.001 120.200 0.127 0.000 2.085 62 E HA -0.244 4.096 4.350 -0.017 0.000 0.194 62 E C 1.566 178.260 176.600 0.157 0.000 0.994 62 E CA 1.273 57.742 56.400 0.115 0.000 0.801 62 E CB 0.137 29.885 29.700 0.080 0.000 0.743 62 E HN 0.276 nan 8.360 nan 0.000 0.453 63 E N -0.720 119.604 120.200 0.207 0.000 2.250 63 E HA -0.043 4.297 4.350 -0.017 0.000 0.192 63 E C 0.166 177.052 176.600 0.476 0.000 0.986 63 E CA -0.137 56.436 56.400 0.288 0.000 0.849 63 E CB 0.105 29.937 29.700 0.220 0.000 0.797 63 E HN 0.100 nan 8.360 nan 0.000 0.482 64 F N 3.008 123.101 119.950 0.237 0.000 2.661 64 F HA 0.098 4.615 4.527 -0.018 0.000 0.356 64 F C 0.210 176.067 175.800 0.095 0.000 1.244 64 F CA -1.262 56.832 58.000 0.158 0.000 1.290 64 F CB -0.408 38.612 39.000 0.034 0.000 1.677 64 F HN -0.301 nan 8.300 nan 0.000 0.649 65 V N 0.641 120.580 119.914 0.042 0.000 3.295 65 V HA 0.388 4.498 4.120 -0.017 0.000 0.308 65 V C 0.441 176.447 176.094 -0.145 0.000 1.068 65 V CA -1.144 61.128 62.300 -0.047 0.000 1.062 65 V CB 0.667 32.503 31.823 0.022 0.000 1.162 65 V HN 0.422 nan 8.190 nan 0.000 0.456 66 E N 0.711 120.849 120.200 -0.104 0.000 2.415 66 E HA 0.500 4.840 4.350 -0.017 0.000 0.262 66 E C 0.291 176.833 176.600 -0.097 0.000 1.038 66 E CA 0.869 57.210 56.400 -0.098 0.000 0.921 66 E CB 0.758 30.427 29.700 -0.051 0.000 0.950 66 E HN 1.192 nan 8.360 nan 0.000 0.438 67 G N 1.433 110.172 108.800 -0.103 0.000 2.313 67 G HA2 0.247 4.197 3.960 -0.017 0.000 0.296 67 G HA3 0.247 4.197 3.960 -0.017 0.000 0.296 67 G C -1.409 173.327 174.900 -0.273 0.000 1.356 67 G CA -1.029 43.917 45.100 -0.257 0.000 0.833 67 G HN 0.382 nan 8.290 nan 0.000 0.552 68 I N 0.784 121.117 120.570 -0.395 0.000 2.354 68 I HA 0.460 4.620 4.170 -0.017 0.000 0.292 68 I C -0.850 175.034 176.117 -0.389 0.000 0.989 68 I CA -0.626 60.523 61.300 -0.253 0.000 1.188 68 I CB 1.320 39.240 38.000 -0.134 0.000 1.342 68 I HN 0.391 nan 8.210 nan 0.000 0.457 69 Y N 4.695 124.763 120.300 -0.387 0.000 2.509 69 Y HA 0.504 5.044 4.550 -0.018 0.000 0.341 69 Y C -0.014 175.683 175.900 -0.338 0.000 1.038 69 Y CA -0.836 57.050 58.100 -0.357 0.000 1.089 69 Y CB 1.917 39.926 38.460 -0.751 0.000 1.241 69 Y HN 0.401 nan 8.280 nan 0.000 0.468 70 K N 1.344 121.675 120.400 -0.115 0.000 2.397 70 K HA 0.731 5.041 4.320 -0.017 0.000 0.253 70 K C -2.130 174.492 176.600 0.036 0.000 0.932 70 K CA -0.600 55.521 56.287 -0.277 0.000 0.795 70 K CB 1.375 33.225 32.500 -1.084 0.000 1.159 70 K HN 0.503 nan 8.250 nan 0.000 0.424 71 V N 3.974 123.955 119.914 0.112 0.000 2.357 71 V HA 0.301 4.410 4.120 -0.017 0.000 0.284 71 V C -0.543 175.584 176.094 0.055 0.000 1.018 71 V CA -0.673 61.698 62.300 0.120 0.000 0.841 71 V CB 1.304 33.222 31.823 0.158 0.000 0.991 71 V HN 0.823 nan 8.190 nan 0.000 0.437 72 E N 4.759 124.992 120.200 0.055 0.000 2.133 72 E HA 0.542 4.882 4.350 -0.017 0.000 0.274 72 E C -1.076 175.519 176.600 -0.009 0.000 0.930 72 E CA -0.499 55.889 56.400 -0.020 0.000 0.770 72 E CB 2.233 31.899 29.700 -0.056 0.000 1.104 72 E HN 0.568 nan 8.360 nan 0.000 0.403 73 I N 3.044 123.595 120.570 -0.032 0.000 2.330 73 I HA 0.111 4.270 4.170 -0.017 0.000 0.289 73 I C -0.323 175.794 176.117 -0.000 0.000 1.001 73 I CA -0.665 60.605 61.300 -0.050 0.000 1.193 73 I CB 1.199 39.125 38.000 -0.123 0.000 1.345 73 I HN 0.290 nan 8.210 nan 0.000 0.461 74 D N 5.506 125.922 120.400 0.028 0.000 2.600 74 D HA 0.008 4.638 4.640 -0.017 0.000 0.226 74 D C 1.631 177.972 176.300 0.070 0.000 1.119 74 D CA 0.121 54.170 54.000 0.083 0.000 1.051 74 D CB 0.487 41.348 40.800 0.102 0.000 1.106 74 D HN 0.626 nan 8.370 nan 0.000 0.491 75 T N -1.700 112.903 114.554 0.082 0.000 2.867 75 T HA -0.178 4.162 4.350 -0.017 0.000 0.268 75 T C 1.716 176.562 174.700 0.243 0.000 1.057 75 T CA 0.607 62.772 62.100 0.109 0.000 1.136 75 T CB 0.256 69.241 68.868 0.195 0.000 0.874 75 T HN 0.225 nan 8.240 nan 0.000 0.466 76 K N 1.105 121.647 120.400 0.238 0.000 2.057 76 K HA -0.057 4.253 4.320 -0.017 0.000 0.206 76 K C 2.517 179.236 176.600 0.199 0.000 1.050 76 K CA 1.412 57.852 56.287 0.255 0.000 0.935 76 K CB -0.333 32.259 32.500 0.152 0.000 0.715 76 K HN 0.322 nan 8.250 nan 0.000 0.439 77 S N 0.236 116.017 115.700 0.136 0.000 2.382 77 S HA -0.172 4.287 4.470 -0.017 0.000 0.228 77 S C 1.577 176.216 174.600 0.064 0.000 1.027 77 S CA 1.260 59.514 58.200 0.091 0.000 0.991 77 S CB -0.501 62.744 63.200 0.075 0.000 0.823 77 S HN 0.437 nan 8.310 nan 0.000 0.469 78 Y N 0.943 121.188 120.300 -0.091 0.000 2.097 78 Y HA -0.238 4.301 4.550 -0.019 0.000 0.282 78 Y C 1.859 177.613 175.900 -0.243 0.000 1.152 78 Y CA 1.502 59.456 58.100 -0.243 0.000 1.136 78 Y CB -0.614 37.578 38.460 -0.446 0.000 0.975 78 Y HN 0.298 nan 8.280 nan 0.000 0.498 79 W N 0.556 121.885 121.300 0.048 0.000 2.388 79 W HA -0.095 4.558 4.660 -0.012 0.000 0.294 79 W C 2.429 178.911 176.519 -0.063 0.000 1.212 79 W CA 1.213 58.535 57.345 -0.039 0.000 1.271 79 W CB -0.224 29.292 29.460 0.094 0.000 1.126 79 W HN -0.097 nan 8.180 nan 0.000 0.535 80 K N 0.226 120.729 120.400 0.173 0.000 2.103 80 K HA -0.147 4.162 4.320 -0.017 0.000 0.207 80 K C 2.226 178.842 176.600 0.027 0.000 1.048 80 K CA 1.516 57.863 56.287 0.100 0.000 0.930 80 K CB -0.506 32.044 32.500 0.082 0.000 0.716 80 K HN 0.111 nan 8.250 nan 0.000 0.444 81 A N 0.806 123.603 122.820 -0.038 0.000 2.015 81 A HA -0.071 4.239 4.320 -0.017 0.000 0.219 81 A C 1.828 179.352 177.584 -0.100 0.000 1.163 81 A CA 1.073 53.063 52.037 -0.077 0.000 0.646 81 A CB -0.392 18.538 19.000 -0.117 0.000 0.806 81 A HN 0.183 nan 8.150 nan 0.000 0.448 82 L N -1.182 119.963 121.223 -0.130 0.000 2.591 82 L HA 0.195 4.525 4.340 -0.017 0.000 0.228 82 L C 1.571 178.460 176.870 0.032 0.000 1.133 82 L CA 0.458 55.258 54.840 -0.067 0.000 0.880 82 L CB -0.301 41.709 42.059 -0.082 0.000 1.033 82 L HN 0.533 nan 8.230 nan 0.000 0.450 83 G N 1.313 110.142 108.800 0.048 0.000 2.176 83 G HA2 -0.286 3.663 3.960 -0.017 0.000 0.252 83 G HA3 -0.286 3.663 3.960 -0.017 0.000 0.252 83 G C -0.028 174.925 174.900 0.089 0.000 1.024 83 G CA -0.009 45.127 45.100 0.060 0.000 0.755 83 G HN 0.325 nan 8.290 nan 0.000 0.507 84 I N 0.767 121.425 120.570 0.146 0.000 2.406 84 I HA 0.395 4.554 4.170 -0.017 0.000 0.290 84 I C 0.696 176.898 176.117 0.141 0.000 0.999 84 I CA -0.735 60.649 61.300 0.139 0.000 1.124 84 I CB 2.044 40.155 38.000 0.185 0.000 1.289 84 I HN 0.081 nan 8.210 nan 0.000 0.441 85 S N 7.927 123.686 115.700 0.099 0.000 2.481 85 S HA 0.239 4.698 4.470 -0.017 0.000 0.282 85 S C -2.109 172.555 174.600 0.106 0.000 1.243 85 S CA -0.879 57.390 58.200 0.115 0.000 1.078 85 S CB 0.078 63.355 63.200 0.128 0.000 0.916 85 S HN 0.350 nan 8.310 nan 0.000 0.495 86 P HA 0.304 nan 4.420 nan 0.000 0.285 86 P C 0.254 177.407 177.300 -0.246 0.000 1.280 86 P CA -0.725 62.331 63.100 -0.073 0.000 0.862 86 P CB 0.788 32.580 31.700 0.153 0.000 1.153 87 F N 0.671 120.178 119.950 -0.738 0.000 2.188 87 F HA 0.113 4.638 4.527 -0.003 0.000 0.289 87 F C 0.880 176.386 175.800 -0.491 0.000 1.082 87 F CA 0.928 58.388 58.000 -0.901 0.000 1.282 87 F CB -0.638 37.512 39.000 -1.417 0.000 1.060 87 F HN 0.279 nan 8.300 nan 0.000 0.493 88 H N 0.607 119.599 119.070 -0.129 0.000 2.551 88 H HA 0.165 4.709 4.556 -0.021 0.000 0.358 88 H C 1.258 176.492 175.328 -0.156 0.000 1.151 88 H CA -0.020 55.941 56.048 -0.145 0.000 1.374 88 H CB 0.647 30.500 29.762 0.151 0.000 1.473 88 H HN 0.079 nan 8.280 nan 0.000 0.574 89 E N 1.267 121.385 120.200 -0.138 0.000 2.072 89 E HA -0.065 4.275 4.350 -0.017 0.000 0.190 89 E C 0.323 176.897 176.600 -0.044 0.000 0.982 89 E CA 1.196 57.513 56.400 -0.137 0.000 0.803 89 E CB 0.148 29.692 29.700 -0.259 0.000 0.755 89 E HN 0.764 nan 8.360 nan 0.000 0.453 90 H N -3.153 115.962 119.070 0.075 0.000 2.950 90 H HA 0.630 5.176 4.556 -0.016 0.000 0.307 90 H C -1.290 173.983 175.328 -0.091 0.000 1.403 90 H CA -0.799 55.253 56.048 0.006 0.000 1.145 90 H CB 0.865 30.622 29.762 -0.008 0.000 1.844 90 H HN -0.028 nan 8.280 nan 0.000 0.515 91 A N 0.911 123.665 122.820 -0.110 0.000 2.301 91 A HA 0.441 4.750 4.320 -0.017 0.000 0.312 91 A C -0.264 177.276 177.584 -0.073 0.000 1.182 91 A CA -0.508 51.246 52.037 -0.471 0.000 0.826 91 A CB 0.867 19.183 19.000 -1.140 0.000 1.134 91 A HN 0.669 nan 8.150 nan 0.000 0.501 92 E N 1.525 121.752 120.200 0.044 0.000 2.224 92 E HA 0.564 4.904 4.350 -0.017 0.000 0.265 92 E C -1.685 174.975 176.600 0.101 0.000 0.878 92 E CA -0.470 55.985 56.400 0.092 0.000 0.759 92 E CB 1.878 31.666 29.700 0.148 0.000 1.164 92 E HN 0.409 nan 8.360 nan 0.000 0.414 93 V N 4.536 124.510 119.914 0.101 0.000 2.444 93 V HA 0.427 4.537 4.120 -0.017 0.000 0.294 93 V C -0.642 175.604 176.094 0.254 0.000 1.022 93 V CA -0.765 61.646 62.300 0.185 0.000 0.850 93 V CB 1.675 33.607 31.823 0.180 0.000 0.992 93 V HN 0.451 nan 8.190 nan 0.000 0.426 94 V N 6.386 126.462 119.914 0.271 0.000 2.588 94 V HA 0.763 4.872 4.120 -0.017 0.000 0.304 94 V C -0.640 175.674 176.094 0.367 0.000 1.042 94 V CA -0.551 61.884 62.300 0.225 0.000 0.877 94 V CB 1.480 33.392 31.823 0.148 0.000 0.996 94 V HN 0.858 nan 8.190 nan 0.000 0.425 95 F N 0.979 121.039 119.950 0.183 0.000 2.713 95 F HA 0.761 5.277 4.527 -0.018 0.000 0.311 95 F C -0.620 175.293 175.800 0.188 0.000 1.141 95 F CA -0.834 57.270 58.000 0.173 0.000 0.939 95 F CB 1.549 40.653 39.000 0.173 0.000 1.325 95 F HN 0.231 nan 8.300 nan 0.000 0.453 96 T N 2.153 116.882 114.554 0.291 0.000 2.767 96 T HA 0.714 5.054 4.350 -0.017 0.000 0.284 96 T C -0.090 174.771 174.700 0.268 0.000 0.973 96 T CA -0.255 61.936 62.100 0.151 0.000 0.996 96 T CB 1.132 70.069 68.868 0.115 0.000 0.927 96 T HN 0.912 nan 8.240 nan 0.000 0.456 97 A N 4.016 126.902 122.820 0.111 0.000 2.363 97 A HA 0.613 4.923 4.320 -0.017 0.000 0.270 97 A C 0.154 177.771 177.584 0.056 0.000 1.121 97 A CA -0.542 51.501 52.037 0.011 0.000 0.800 97 A CB 0.056 18.712 19.000 -0.574 0.000 1.052 97 A HN 0.820 nan 8.150 nan 0.000 0.493 98 N N 0.796 119.607 118.700 0.185 0.000 2.352 98 N HA 0.338 5.067 4.740 -0.017 0.000 0.291 98 N C -0.312 175.274 175.510 0.127 0.000 1.040 98 N CA -0.528 52.600 53.050 0.129 0.000 0.864 98 N CB 1.617 40.194 38.487 0.150 0.000 1.440 98 N HN 0.537 nan 8.380 nan 0.000 0.483 99 D N 0.302 120.746 120.400 0.072 0.000 2.224 99 D HA -0.074 4.555 4.640 -0.017 0.000 0.205 99 D C 1.174 177.512 176.300 0.064 0.000 0.965 99 D CA 1.033 55.076 54.000 0.072 0.000 0.852 99 D CB 0.105 40.933 40.800 0.047 0.000 0.947 99 D HN 0.477 nan 8.370 nan 0.000 0.494 100 S N 0.250 115.982 115.700 0.054 0.000 2.419 100 S HA -0.011 4.449 4.470 -0.017 0.000 0.233 100 S C 1.499 176.121 174.600 0.037 0.000 1.016 100 S CA 0.696 58.920 58.200 0.041 0.000 0.974 100 S CB -0.474 62.746 63.200 0.035 0.000 0.786 100 S HN 0.325 nan 8.310 nan 0.000 0.492 101 G N 2.533 111.364 108.800 0.051 0.000 2.684 101 G HA2 0.392 4.342 3.960 -0.017 0.000 0.255 101 G HA3 0.392 4.342 3.960 -0.017 0.000 0.255 101 G C -2.636 172.258 174.900 -0.009 0.000 1.219 101 G CA -1.163 43.946 45.100 0.015 0.000 0.901 101 G HN 0.143 nan 8.290 nan 0.000 0.548 102 P HA 0.167 nan 4.420 nan 0.000 0.270 102 P C 0.502 177.758 177.300 -0.074 0.000 1.227 102 P CA -0.084 62.970 63.100 -0.077 0.000 0.788 102 P CB 0.649 32.281 31.700 -0.115 0.000 0.926 103 R N 0.188 120.684 120.500 -0.007 0.000 2.280 103 R HA 0.140 4.470 4.340 -0.017 0.000 0.195 103 R C 0.424 176.817 176.300 0.156 0.000 0.935 103 R CA 0.464 56.622 56.100 0.097 0.000 1.033 103 R CB 0.154 30.506 30.300 0.086 0.000 0.964 103 R HN 0.420 nan 8.270 nan 0.000 0.489 104 R N -0.035 120.486 120.500 0.035 0.000 2.599 104 R HA 0.322 4.652 4.340 -0.017 0.000 0.295 104 R C -1.460 174.823 176.300 -0.030 0.000 0.963 104 R CA -0.737 55.416 56.100 0.089 0.000 0.883 104 R CB 1.687 32.010 30.300 0.039 0.000 1.171 104 R HN -0.086 nan 8.270 nan 0.000 0.450 105 Y N 0.450 120.739 120.300 -0.018 0.000 2.328 105 Y HA 0.308 4.847 4.550 -0.018 0.000 0.336 105 Y C 0.090 175.919 175.900 -0.118 0.000 0.960 105 Y CA -0.613 57.441 58.100 -0.076 0.000 1.134 105 Y CB 2.468 40.886 38.460 -0.070 0.000 1.166 105 Y HN 0.418 nan 8.280 nan 0.000 0.464 106 T N 5.366 119.912 114.554 -0.013 0.000 2.770 106 T HA 0.459 4.799 4.350 -0.017 0.000 0.283 106 T C -0.376 174.281 174.700 -0.073 0.000 0.988 106 T CA -0.527 61.543 62.100 -0.049 0.000 0.957 106 T CB 0.366 69.205 68.868 -0.048 0.000 0.930 106 T HN 0.242 nan 8.240 nan 0.000 0.443 107 I N 3.567 124.085 120.570 -0.087 0.000 2.297 107 I HA 0.500 4.660 4.170 -0.017 0.000 0.291 107 I C 0.596 176.672 176.117 -0.070 0.000 1.033 107 I CA -0.926 60.321 61.300 -0.088 0.000 1.253 107 I CB 0.140 38.091 38.000 -0.082 0.000 1.396 107 I HN 0.635 nan 8.210 nan 0.000 0.476 108 A N 5.690 128.480 122.820 -0.051 0.000 2.325 108 A HA 0.934 5.244 4.320 -0.017 0.000 0.333 108 A C -0.262 177.310 177.584 -0.019 0.000 1.155 108 A CA -0.445 51.568 52.037 -0.041 0.000 0.814 108 A CB 1.358 20.341 19.000 -0.029 0.000 1.206 108 A HN 0.818 nan 8.150 nan 0.000 0.482 109 A N 1.017 123.823 122.820 -0.023 0.000 2.486 109 A HA 0.701 5.011 4.320 -0.017 0.000 0.300 109 A C -1.517 176.077 177.584 0.017 0.000 1.048 109 A CA -0.409 51.632 52.037 0.005 0.000 0.696 109 A CB 1.387 20.360 19.000 -0.045 0.000 1.278 109 A HN 1.686 nan 8.150 nan 0.000 0.405 110 L N 2.367 123.639 121.223 0.083 0.000 2.376 110 L HA 0.737 5.066 4.340 -0.017 0.000 0.275 110 L C -1.506 175.475 176.870 0.185 0.000 0.987 110 L CA -0.277 54.623 54.840 0.100 0.000 0.828 110 L CB 1.267 43.384 42.059 0.096 0.000 1.249 110 L HN 0.620 nan 8.230 nan 0.000 0.409 111 L N 4.279 125.636 121.223 0.224 0.000 2.341 111 L HA 0.717 5.046 4.340 -0.017 0.000 0.278 111 L C -0.141 177.089 176.870 0.600 0.000 1.005 111 L CA -0.388 54.702 54.840 0.416 0.000 0.818 111 L CB 1.842 44.112 42.059 0.352 0.000 1.259 111 L HN 0.626 nan 8.230 nan 0.000 0.418 112 S N 1.988 117.983 115.700 0.492 0.000 2.671 112 S HA 0.481 4.941 4.470 -0.017 0.000 0.299 112 S C -2.047 172.443 174.600 -0.184 0.000 1.116 112 S CA -1.053 57.262 58.200 0.193 0.000 0.912 112 S CB 2.366 65.624 63.200 0.096 0.000 1.130 112 S HN 0.361 nan 8.310 nan 0.000 0.501 113 P HA -0.054 nan 4.420 nan 0.000 0.215 113 P C 0.174 177.382 177.300 -0.154 0.000 1.153 113 P CA 1.374 63.971 63.100 -0.837 0.000 0.853 113 P CB 0.057 31.414 31.700 -0.572 0.000 0.788 114 Y N -1.948 118.280 120.300 -0.120 0.000 2.555 114 Y HA 0.446 4.983 4.550 -0.022 0.000 0.259 114 Y C 0.652 176.600 175.900 0.079 0.000 1.179 114 Y CA -0.043 58.036 58.100 -0.034 0.000 1.230 114 Y CB 0.461 38.825 38.460 -0.159 0.000 1.146 114 Y HN -0.173 nan 8.280 nan 0.000 0.526 115 S N -0.022 115.836 115.700 0.264 0.000 2.535 115 S HA 0.623 5.082 4.470 -0.017 0.000 0.272 115 S C -1.766 172.965 174.600 0.219 0.000 1.149 115 S CA -0.528 57.778 58.200 0.177 0.000 0.888 115 S CB 0.699 63.943 63.200 0.073 0.000 1.110 115 S HN 0.176 nan 8.310 nan 0.000 0.463 116 Y N 0.407 120.739 120.300 0.054 0.000 2.597 116 Y HA 0.836 5.382 4.550 -0.008 0.000 0.340 116 Y C -0.567 175.342 175.900 0.015 0.000 1.097 116 Y CA -0.945 57.179 58.100 0.039 0.000 1.037 116 Y CB 0.929 39.393 38.460 0.008 0.000 1.305 116 Y HN 0.601 nan 8.280 nan 0.000 0.463 117 S N 0.743 116.570 115.700 0.212 0.000 2.600 117 S HA 0.845 5.305 4.470 -0.017 0.000 0.300 117 S C -0.937 173.789 174.600 0.211 0.000 1.087 117 S CA -0.550 57.730 58.200 0.134 0.000 0.965 117 S CB 1.982 65.219 63.200 0.061 0.000 1.089 117 S HN 1.080 nan 8.310 nan 0.000 0.496 118 T N 0.885 115.534 114.554 0.158 0.000 2.952 118 T HA 0.678 5.018 4.350 -0.017 0.000 0.305 118 T C -1.398 173.338 174.700 0.060 0.000 1.064 118 T CA -0.254 61.914 62.100 0.114 0.000 1.008 118 T CB 1.640 70.593 68.868 0.142 0.000 1.078 118 T HN 0.781 nan 8.240 nan 0.000 0.459 119 T N 2.947 117.515 114.554 0.024 0.000 2.886 119 T HA 0.746 5.085 4.350 -0.017 0.000 0.292 119 T C -0.701 173.981 174.700 -0.029 0.000 1.012 119 T CA -0.579 61.522 62.100 0.002 0.000 0.982 119 T CB 1.533 70.401 68.868 -0.000 0.000 1.018 119 T HN 0.865 nan 8.240 nan 0.000 0.451 120 A N 2.492 125.284 122.820 -0.047 0.000 2.276 120 A HA 0.726 5.035 4.320 -0.017 0.000 0.316 120 A C -0.419 177.114 177.584 -0.084 0.000 1.229 120 A CA -0.556 51.427 52.037 -0.089 0.000 0.851 120 A CB 0.472 19.400 19.000 -0.120 0.000 1.165 120 A HN 0.677 nan 8.150 nan 0.000 0.513 121 V N 3.716 123.576 119.914 -0.090 0.000 2.357 121 V HA 0.406 4.516 4.120 -0.017 0.000 0.284 121 V C -0.454 175.561 176.094 -0.132 0.000 1.018 121 V CA -0.439 61.808 62.300 -0.088 0.000 0.841 121 V CB 1.259 33.047 31.823 -0.060 0.000 0.991 121 V HN 0.603 nan 8.190 nan 0.000 0.437 122 V N 4.973 124.784 119.914 -0.171 0.000 2.407 122 V HA 0.716 4.825 4.120 -0.017 0.000 0.291 122 V C 0.240 176.219 176.094 -0.192 0.000 1.018 122 V CA -0.195 61.932 62.300 -0.289 0.000 0.842 122 V CB 1.769 33.351 31.823 -0.401 0.000 0.996 122 V HN 1.038 nan 8.190 nan 0.000 0.426 123 T N 1.146 115.606 114.554 -0.157 0.000 2.838 123 T HA 0.592 4.931 4.350 -0.017 0.000 0.292 123 T C -0.319 174.343 174.700 -0.063 0.000 1.113 123 T CA -0.929 61.117 62.100 -0.089 0.000 1.008 123 T CB 1.863 70.696 68.868 -0.058 0.000 1.259 123 T HN 0.338 nan 8.240 nan 0.000 0.520 124 N N 0.000 118.678 118.700 -0.037 0.000 1.763 124 N HA 0.000 4.730 4.740 -0.017 0.000 0.220 124 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 124 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667