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 1y1d_1_A 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 0.000 174.998 174.990 0.013 0.000 1.270 10 C CA 0.000 59.027 59.018 0.014 0.000 1.963 10 C CB 0.000 27.754 27.740 0.023 0.000 2.134 11 P HA 0.250 nan 4.420 nan 0.000 0.229 11 P C 0.024 177.280 177.300 -0.073 0.000 1.160 11 P CA 1.070 64.195 63.100 0.041 0.000 0.777 11 P CB 0.458 32.228 31.700 0.117 0.000 0.814 12 L N -0.292 120.790 121.223 -0.235 0.000 2.439 12 L HA 0.593 4.931 4.340 -0.003 0.000 0.270 12 L C -1.033 175.734 176.870 -0.172 0.000 0.972 12 L CA -0.654 54.017 54.840 -0.282 0.000 0.836 12 L CB 2.049 43.733 42.059 -0.625 0.000 1.255 12 L HN -0.234 nan 8.230 nan 0.000 0.404 13 M N 5.094 124.617 119.600 -0.129 0.000 2.518 13 M HA 0.674 5.152 4.480 -0.003 0.000 0.300 13 M C -1.898 174.299 176.300 -0.172 0.000 1.175 13 M CA -0.649 54.547 55.300 -0.172 0.000 0.890 13 M CB 2.335 34.835 32.600 -0.167 0.000 1.710 13 M HN 0.381 nan 8.290 nan 0.000 0.453 14 V N 3.678 123.466 119.914 -0.210 0.000 2.540 14 V HA 0.568 4.687 4.120 -0.003 0.000 0.302 14 V C -0.705 175.277 176.094 -0.188 0.000 1.035 14 V CA -0.828 61.371 62.300 -0.168 0.000 0.873 14 V CB 2.107 33.844 31.823 -0.142 0.000 0.992 14 V HN 0.841 nan 8.190 nan 0.000 0.428 15 K N 3.148 123.460 120.400 -0.146 0.000 2.397 15 K HA 0.828 5.146 4.320 -0.003 0.000 0.253 15 K C -1.882 174.646 176.600 -0.120 0.000 0.932 15 K CA -0.489 55.718 56.287 -0.134 0.000 0.795 15 K CB 2.283 34.720 32.500 -0.106 0.000 1.159 15 K HN 0.489 nan 8.250 nan 0.000 0.424 16 V N 5.360 125.192 119.914 -0.137 0.000 2.588 16 V HA 0.499 4.617 4.120 -0.003 0.000 0.304 16 V C -0.599 175.403 176.094 -0.154 0.000 1.042 16 V CA -0.896 61.308 62.300 -0.161 0.000 0.877 16 V CB 1.541 33.220 31.823 -0.239 0.000 0.996 16 V HN 0.691 nan 8.190 nan 0.000 0.425 17 L N 2.924 124.078 121.223 -0.116 0.000 2.341 17 L HA 0.685 5.023 4.340 -0.003 0.000 0.267 17 L C -0.898 175.940 176.870 -0.054 0.000 1.009 17 L CA -0.609 54.188 54.840 -0.072 0.000 0.819 17 L CB 2.320 44.369 42.059 -0.017 0.000 1.323 17 L HN 0.574 nan 8.230 nan 0.000 0.425 18 D N 0.908 121.308 120.400 -0.001 0.000 2.381 18 D HA 0.398 5.036 4.640 -0.003 0.000 0.235 18 D C 0.262 176.671 176.300 0.182 0.000 1.068 18 D CA -0.383 53.679 54.000 0.104 0.000 0.832 18 D CB 2.256 43.129 40.800 0.121 0.000 1.101 18 D HN 0.596 nan 8.370 nan 0.000 0.515 19 A N 3.250 126.220 122.820 0.251 0.000 2.208 19 A HA 0.078 4.397 4.320 -0.003 0.000 0.209 19 A C 1.780 179.485 177.584 0.202 0.000 1.161 19 A CA 0.361 52.515 52.037 0.196 0.000 0.782 19 A CB 0.176 19.283 19.000 0.178 0.000 0.816 19 A HN 0.471 nan 8.150 nan 0.000 0.477 20 V N -0.241 119.850 119.914 0.296 0.000 2.426 20 V HA -0.086 4.033 4.120 -0.003 0.000 0.242 20 V C 2.347 178.554 176.094 0.188 0.000 1.036 20 V CA 1.604 64.050 62.300 0.242 0.000 1.044 20 V CB -0.539 31.485 31.823 0.335 0.000 0.688 20 V HN 0.518 nan 8.190 nan 0.000 0.462 21 R N 0.255 120.878 120.500 0.205 0.000 2.254 21 R HA 0.267 4.605 4.340 -0.003 0.000 0.195 21 R C 1.379 177.740 176.300 0.103 0.000 0.957 21 R CA 0.676 56.861 56.100 0.141 0.000 1.024 21 R CB 0.178 30.563 30.300 0.141 0.000 0.952 21 R HN 0.531 nan 8.270 nan 0.000 0.484 22 G N 2.349 111.213 108.800 0.106 0.000 2.324 22 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.292 22 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.292 22 G C -0.153 174.783 174.900 0.060 0.000 1.079 22 G CA 0.539 45.684 45.100 0.075 0.000 1.026 22 G HN 0.467 nan 8.290 nan 0.000 0.506 23 S N -1.571 114.167 115.700 0.063 0.000 2.596 23 S HA 0.876 5.345 4.470 -0.003 0.000 0.270 23 S C -3.095 171.520 174.600 0.024 0.000 1.155 23 S CA -1.427 56.800 58.200 0.045 0.000 0.827 23 S CB 2.868 66.102 63.200 0.057 0.000 1.130 23 S HN 0.115 nan 8.310 nan 0.000 0.467 24 P HA 0.348 nan 4.420 nan 0.000 0.268 24 P C -0.964 176.309 177.300 -0.046 0.000 1.208 24 P CA -0.112 62.971 63.100 -0.028 0.000 0.777 24 P CB 0.229 31.916 31.700 -0.022 0.000 0.875 25 A N 3.827 126.558 122.820 -0.148 0.000 2.316 25 A HA 0.429 4.748 4.320 -0.003 0.000 0.311 25 A C 0.068 177.540 177.584 -0.187 0.000 1.339 25 A CA -0.487 51.370 52.037 -0.300 0.000 0.960 25 A CB -0.785 17.769 19.000 -0.743 0.000 1.152 25 A HN 0.443 nan 8.150 nan 0.000 0.547 26 I N 1.981 122.550 120.570 -0.002 0.000 2.428 26 I HA 0.219 4.387 4.170 -0.003 0.000 0.296 26 I C 1.207 177.347 176.117 0.037 0.000 0.985 26 I CA -0.412 60.893 61.300 0.009 0.000 1.260 26 I CB 1.052 39.071 38.000 0.030 0.000 1.389 26 I HN 0.913 nan 8.210 nan 0.000 0.484 27 N N 2.577 121.274 118.700 -0.006 0.000 2.747 27 N HA -0.151 4.587 4.740 -0.003 0.000 0.249 27 N C -0.828 174.684 175.510 0.004 0.000 1.107 27 N CA -0.146 52.904 53.050 0.000 0.000 0.707 27 N CB -0.189 38.309 38.487 0.019 0.000 1.054 27 N HN 0.301 nan 8.380 nan 0.000 0.555 28 V N 1.323 121.206 119.914 -0.050 0.000 2.461 28 V HA 0.521 4.639 4.120 -0.003 0.000 0.275 28 V C 0.981 177.030 176.094 -0.076 0.000 1.047 28 V CA -0.093 62.160 62.300 -0.078 0.000 0.955 28 V CB 1.320 33.007 31.823 -0.227 0.000 0.988 28 V HN 0.345 nan 8.190 nan 0.000 0.471 29 A N 5.350 128.148 122.820 -0.037 0.000 2.401 29 A HA 0.627 4.945 4.320 -0.003 0.000 0.259 29 A C -0.369 177.182 177.584 -0.056 0.000 1.103 29 A CA -0.205 51.804 52.037 -0.047 0.000 0.789 29 A CB 0.443 19.463 19.000 0.034 0.000 1.035 29 A HN 0.722 nan 8.150 nan 0.000 0.491 30 V N 4.526 124.347 119.914 -0.155 0.000 2.577 30 V HA 0.377 4.495 4.120 -0.003 0.000 0.303 30 V C -0.571 175.350 176.094 -0.288 0.000 1.042 30 V CA -0.579 61.639 62.300 -0.137 0.000 0.872 30 V CB 1.588 33.327 31.823 -0.142 0.000 0.998 30 V HN 0.959 nan 8.190 nan 0.000 0.423 31 H N 2.889 121.878 119.070 -0.135 0.000 2.489 31 H HA 0.643 5.198 4.556 -0.002 0.000 0.343 31 H C -1.088 174.028 175.328 -0.354 0.000 1.086 31 H CA -0.501 55.381 56.048 -0.277 0.000 1.198 31 H CB 2.579 32.172 29.762 -0.281 0.000 1.490 31 H HN 0.413 nan 8.280 nan 0.000 0.504 32 V N 4.564 124.281 119.914 -0.328 0.000 2.513 32 V HA 0.363 4.482 4.120 -0.003 0.000 0.299 32 V C -0.540 175.349 176.094 -0.342 0.000 1.035 32 V CA -0.617 61.590 62.300 -0.155 0.000 0.889 32 V CB 1.126 33.017 31.823 0.114 0.000 0.988 32 V HN 0.481 nan 8.190 nan 0.000 0.440 33 F N 2.394 122.445 119.950 0.169 0.000 2.577 33 F HA 0.704 5.230 4.527 -0.002 0.000 0.318 33 F C 0.144 176.070 175.800 0.210 0.000 1.065 33 F CA -0.812 57.319 58.000 0.218 0.000 0.929 33 F CB 1.923 41.005 39.000 0.137 0.000 1.237 33 F HN 0.279 nan 8.300 nan 0.000 0.468 34 R N 1.605 122.309 120.500 0.340 0.000 2.637 34 R HA 0.404 4.743 4.340 -0.003 0.000 0.291 34 R C -0.897 175.423 176.300 0.034 0.000 0.963 34 R CA -0.980 55.067 56.100 -0.088 0.000 0.901 34 R CB 1.715 31.775 30.300 -0.400 0.000 1.160 34 R HN 0.719 nan 8.270 nan 0.000 0.457 35 K N 2.147 122.412 120.400 -0.225 0.000 2.368 35 K HA 0.269 4.588 4.320 -0.003 0.000 0.282 35 K C -0.705 175.688 176.600 -0.344 0.000 1.035 35 K CA -0.059 55.912 56.287 -0.527 0.000 0.973 35 K CB 1.101 33.142 32.500 -0.766 0.000 0.957 35 K HN 0.637 nan 8.250 nan 0.000 0.474 36 A N 3.166 125.810 122.820 -0.294 0.000 2.248 36 A HA 0.559 4.877 4.320 -0.003 0.000 0.316 36 A C 1.009 178.479 177.584 -0.190 0.000 1.101 36 A CA 0.115 52.041 52.037 -0.185 0.000 0.875 36 A CB 0.731 19.663 19.000 -0.113 0.000 1.207 36 A HN 0.906 nan 8.150 nan 0.000 0.504 37 A N 0.075 122.816 122.820 -0.132 0.000 1.940 37 A HA -0.155 4.164 4.320 -0.003 0.000 0.219 37 A C 1.350 178.861 177.584 -0.121 0.000 1.176 37 A CA 2.211 54.178 52.037 -0.116 0.000 0.631 37 A CB -0.647 18.304 19.000 -0.081 0.000 0.814 37 A HN 0.881 nan 8.150 nan 0.000 0.446 38 D N -1.828 118.501 120.400 -0.118 0.000 2.319 38 D HA 0.109 4.747 4.640 -0.003 0.000 0.230 38 D C 0.145 176.355 176.300 -0.150 0.000 1.094 38 D CA 0.920 54.853 54.000 -0.110 0.000 0.856 38 D CB -0.681 40.070 40.800 -0.081 0.000 0.915 38 D HN 0.287 nan 8.370 nan 0.000 0.517 39 D N -1.836 118.435 120.400 -0.215 0.000 2.876 39 D HA -0.169 4.469 4.640 -0.003 0.000 0.196 39 D C 0.481 176.535 176.300 -0.410 0.000 1.014 39 D CA 1.250 55.068 54.000 -0.303 0.000 1.012 39 D CB -1.861 38.808 40.800 -0.219 0.000 1.080 39 D HN 0.759 nan 8.370 nan 0.000 0.438 40 T N -3.198 111.164 114.554 -0.320 0.000 2.847 40 T HA 0.555 4.904 4.350 -0.003 0.000 0.279 40 T C 0.036 174.513 174.700 -0.372 0.000 0.984 40 T CA -0.558 61.364 62.100 -0.297 0.000 0.988 40 T CB 1.231 70.029 68.868 -0.115 0.000 1.040 40 T HN 0.377 nan 8.240 nan 0.000 0.528 41 W N 1.204 122.452 121.300 -0.087 0.000 2.316 41 W HA 0.441 5.101 4.660 0.000 0.000 0.308 41 W C -0.078 176.474 176.519 0.055 0.000 1.106 41 W CA -0.801 56.501 57.345 -0.071 0.000 1.262 41 W CB 0.923 30.223 29.460 -0.267 0.000 1.233 41 W HN 0.501 nan 8.180 nan 0.000 0.447 42 E N 4.344 124.769 120.200 0.375 0.000 2.197 42 E HA 0.300 4.648 4.350 -0.003 0.000 0.281 42 E C -2.251 174.646 176.600 0.495 0.000 0.995 42 E CA -3.065 53.541 56.400 0.343 0.000 0.808 42 E CB 0.414 30.233 29.700 0.198 0.000 1.093 42 E HN 0.037 nan 8.360 nan 0.000 0.394 43 P HA -0.055 nan 4.420 nan 0.000 0.263 43 P C -0.253 177.176 177.300 0.215 0.000 1.175 43 P CA 0.430 63.671 63.100 0.235 0.000 0.761 43 P CB 0.262 32.062 31.700 0.167 0.000 0.794 44 F N 2.999 122.918 119.950 -0.051 0.000 2.496 44 F HA 0.586 5.109 4.527 -0.006 0.000 0.274 44 F C -0.038 175.746 175.800 -0.027 0.000 0.924 44 F CA 0.573 58.590 58.000 0.028 0.000 1.147 44 F CB 0.422 39.507 39.000 0.142 0.000 0.969 44 F HN 0.389 nan 8.300 nan 0.000 0.749 45 A N -0.193 122.585 122.820 -0.069 0.000 2.597 45 A HA 0.681 4.999 4.320 -0.003 0.000 0.292 45 A C -1.082 176.388 177.584 -0.191 0.000 1.057 45 A CA 0.112 52.040 52.037 -0.181 0.000 0.674 45 A CB 0.666 19.558 19.000 -0.179 0.000 1.278 45 A HN 0.616 nan 8.150 nan 0.000 0.416 46 S N -0.762 114.805 115.700 -0.222 0.000 2.636 46 S HA 0.977 5.446 4.470 -0.003 0.000 0.268 46 S C -0.215 174.229 174.600 -0.260 0.000 1.159 46 S CA 0.064 58.072 58.200 -0.320 0.000 0.815 46 S CB 1.001 63.888 63.200 -0.522 0.000 1.130 46 S HN 2.743 nan 8.310 nan 0.000 0.471 47 G N 0.189 108.816 108.800 -0.289 0.000 2.340 47 G HA2 0.530 4.489 3.960 -0.003 0.000 0.299 47 G HA3 0.530 4.489 3.960 -0.003 0.000 0.299 47 G C -2.414 172.379 174.900 -0.178 0.000 1.291 47 G CA -0.880 44.104 45.100 -0.194 0.000 0.841 47 G HN 0.635 nan 8.290 nan 0.000 0.500 48 K N 0.853 121.179 120.400 -0.122 0.000 2.316 48 K HA 0.588 4.907 4.320 -0.003 0.000 0.251 48 K C 0.183 176.730 176.600 -0.089 0.000 0.934 48 K CA -0.530 55.698 56.287 -0.099 0.000 0.802 48 K CB 1.922 34.382 32.500 -0.067 0.000 1.171 48 K HN 0.912 nan 8.250 nan 0.000 0.426 49 T N -1.021 113.475 114.554 -0.097 0.000 2.926 49 T HA 0.080 4.428 4.350 -0.003 0.000 0.307 49 T C 0.950 175.614 174.700 -0.061 0.000 1.059 49 T CA -0.502 61.541 62.100 -0.095 0.000 1.122 49 T CB 0.596 69.390 68.868 -0.123 0.000 0.972 49 T HN 0.565 nan 8.240 nan 0.000 0.545 50 S N 1.466 117.139 115.700 -0.045 0.000 2.632 50 S HA 0.209 4.677 4.470 -0.003 0.000 0.267 50 S C 1.122 175.712 174.600 -0.016 0.000 1.193 50 S CA -0.809 57.380 58.200 -0.018 0.000 1.003 50 S CB 0.350 63.555 63.200 0.010 0.000 1.073 50 S HN 0.734 nan 8.310 nan 0.000 0.553 51 E N 0.671 120.868 120.200 -0.005 0.000 2.333 51 E HA -0.073 4.275 4.350 -0.003 0.000 0.198 51 E C 1.874 178.473 176.600 -0.002 0.000 1.007 51 E CA 1.222 57.621 56.400 -0.002 0.000 0.845 51 E CB -0.375 29.326 29.700 0.002 0.000 0.766 51 E HN 0.754 nan 8.360 nan 0.000 0.507 52 S N -1.208 114.492 115.700 -0.001 0.000 2.575 52 S HA 0.240 4.708 4.470 -0.003 0.000 0.215 52 S C 1.488 176.075 174.600 -0.022 0.000 0.966 52 S CA 0.515 58.715 58.200 0.000 0.000 0.911 52 S CB 0.432 63.645 63.200 0.022 0.000 0.780 52 S HN 0.235 nan 8.310 nan 0.000 0.514 53 G N 0.662 109.436 108.800 -0.042 0.000 2.148 53 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.254 53 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.254 53 G C -0.300 174.537 174.900 -0.105 0.000 0.981 53 G CA 0.284 45.336 45.100 -0.082 0.000 0.670 53 G HN 0.630 nan 8.290 nan 0.000 0.528 54 E N -0.909 119.235 120.200 -0.092 0.000 2.212 54 E HA 0.684 5.032 4.350 -0.003 0.000 0.270 54 E C -0.900 175.580 176.600 -0.200 0.000 0.956 54 E CA -1.090 55.204 56.400 -0.176 0.000 0.825 54 E CB 2.241 31.839 29.700 -0.171 0.000 1.167 54 E HN 0.166 nan 8.360 nan 0.000 0.400 55 L N 2.715 123.751 121.223 -0.311 0.000 2.377 55 L HA 0.346 4.684 4.340 -0.003 0.000 0.270 55 L C -1.506 175.170 176.870 -0.323 0.000 0.991 55 L CA -0.266 54.433 54.840 -0.234 0.000 0.851 55 L CB 0.571 42.523 42.059 -0.179 0.000 1.218 55 L HN 0.549 nan 8.230 nan 0.000 0.420 56 H N 2.673 121.699 119.070 -0.073 0.000 2.595 56 H HA 0.719 5.262 4.556 -0.021 0.000 0.346 56 H C 0.876 176.158 175.328 -0.077 0.000 1.181 56 H CA 0.040 56.046 56.048 -0.071 0.000 1.242 56 H CB 1.807 31.534 29.762 -0.057 0.000 1.652 56 H HN 0.763 nan 8.280 nan 0.000 0.548 57 G N 0.635 109.472 108.800 0.061 0.000 2.147 57 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.244 57 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.244 57 G C 0.848 175.714 174.900 -0.057 0.000 1.005 57 G CA 0.509 45.606 45.100 -0.005 0.000 0.713 57 G HN 0.539 nan 8.290 nan 0.000 0.515 58 L N -0.925 120.249 121.223 -0.082 0.000 2.083 58 L HA 0.194 4.533 4.340 -0.003 0.000 0.209 58 L C 1.739 178.529 176.870 -0.134 0.000 1.083 58 L CA 2.063 56.835 54.840 -0.113 0.000 0.752 58 L CB -0.067 41.924 42.059 -0.112 0.000 0.899 58 L HN 0.498 nan 8.230 nan 0.000 0.433 59 T N -2.455 112.032 114.554 -0.111 0.000 2.671 59 T HA 0.432 4.780 4.350 -0.003 0.000 0.300 59 T C -0.881 173.800 174.700 -0.033 0.000 1.238 59 T CA -0.182 61.866 62.100 -0.086 0.000 1.020 59 T CB 1.585 70.470 68.868 0.029 0.000 1.503 59 T HN 0.144 nan 8.240 nan 0.000 0.497 60 T N -1.366 113.208 114.554 0.033 0.000 2.930 60 T HA 0.734 5.083 4.350 -0.003 0.000 0.290 60 T C 1.398 176.180 174.700 0.138 0.000 1.052 60 T CA 0.291 62.426 62.100 0.059 0.000 1.017 60 T CB 0.948 69.843 68.868 0.044 0.000 1.137 60 T HN 0.768 nan 8.240 nan 0.000 0.511 61 E N 0.105 120.381 120.200 0.126 0.000 2.118 61 E HA -0.158 4.191 4.350 -0.003 0.000 0.195 61 E C 2.123 178.825 176.600 0.171 0.000 0.992 61 E CA 2.029 58.529 56.400 0.167 0.000 0.804 61 E CB -1.225 28.547 29.700 0.119 0.000 0.741 61 E HN 0.802 nan 8.360 nan 0.000 0.458 62 E N 0.392 120.669 120.200 0.128 0.000 2.110 62 E HA -0.213 4.136 4.350 -0.003 0.000 0.193 62 E C 2.028 178.719 176.600 0.152 0.000 0.988 62 E CA 1.671 58.139 56.400 0.113 0.000 0.804 62 E CB -0.331 29.416 29.700 0.077 0.000 0.745 62 E HN 0.857 nan 8.360 nan 0.000 0.458 63 E N -1.358 118.960 120.200 0.197 0.000 2.318 63 E HA 0.084 4.432 4.350 -0.003 0.000 0.193 63 E C 0.457 177.337 176.600 0.466 0.000 0.998 63 E CA 0.087 56.653 56.400 0.277 0.000 0.859 63 E CB -0.027 29.796 29.700 0.205 0.000 0.812 63 E HN 0.404 nan 8.360 nan 0.000 0.492 64 F N 3.119 123.213 119.950 0.240 0.000 2.640 64 F HA 0.102 4.630 4.527 0.002 0.000 0.354 64 F C 0.233 176.106 175.800 0.122 0.000 1.213 64 F CA -1.320 56.788 58.000 0.180 0.000 1.314 64 F CB -0.367 38.669 39.000 0.060 0.000 1.679 64 F HN -0.303 nan 8.300 nan 0.000 0.622 65 V N 0.222 120.161 119.914 0.041 0.000 3.214 65 V HA 0.315 4.433 4.120 -0.003 0.000 0.306 65 V C 0.525 176.523 176.094 -0.160 0.000 1.078 65 V CA -1.183 61.090 62.300 -0.045 0.000 1.077 65 V CB 0.560 32.394 31.823 0.020 0.000 1.121 65 V HN 0.425 nan 8.190 nan 0.000 0.468 66 E N 1.086 121.214 120.200 -0.120 0.000 2.481 66 E HA 0.434 4.782 4.350 -0.003 0.000 0.263 66 E C 0.380 176.904 176.600 -0.127 0.000 0.992 66 E CA 1.114 57.445 56.400 -0.114 0.000 0.938 66 E CB 0.394 30.058 29.700 -0.060 0.000 0.933 66 E HN 1.213 nan 8.360 nan 0.000 0.453 67 G N 1.603 110.317 108.800 -0.142 0.000 2.320 67 G HA2 0.230 4.189 3.960 -0.003 0.000 0.297 67 G HA3 0.230 4.189 3.960 -0.003 0.000 0.297 67 G C -1.355 173.354 174.900 -0.319 0.000 1.344 67 G CA -1.074 43.856 45.100 -0.283 0.000 0.851 67 G HN 0.387 nan 8.290 nan 0.000 0.567 68 I N 0.612 120.937 120.570 -0.409 0.000 2.359 68 I HA 0.504 4.672 4.170 -0.003 0.000 0.294 68 I C -0.842 175.038 176.117 -0.396 0.000 0.987 68 I CA -0.643 60.489 61.300 -0.281 0.000 1.225 68 I CB 1.319 39.236 38.000 -0.138 0.000 1.366 68 I HN 0.410 nan 8.210 nan 0.000 0.466 69 Y N 4.624 124.712 120.300 -0.353 0.000 2.485 69 Y HA 0.502 5.053 4.550 0.002 0.000 0.345 69 Y C -0.123 175.610 175.900 -0.279 0.000 0.998 69 Y CA -0.874 57.029 58.100 -0.327 0.000 1.059 69 Y CB 2.010 40.067 38.460 -0.672 0.000 1.234 69 Y HN 0.389 nan 8.280 nan 0.000 0.461 70 K N 1.679 122.048 120.400 -0.052 0.000 2.345 70 K HA 0.735 5.054 4.320 -0.003 0.000 0.255 70 K C -2.018 174.614 176.600 0.053 0.000 0.934 70 K CA -0.615 55.551 56.287 -0.202 0.000 0.801 70 K CB 1.365 33.328 32.500 -0.894 0.000 1.137 70 K HN 0.517 nan 8.250 nan 0.000 0.424 71 V N 4.156 124.130 119.914 0.101 0.000 2.357 71 V HA 0.263 4.381 4.120 -0.003 0.000 0.284 71 V C -0.420 175.694 176.094 0.033 0.000 1.018 71 V CA -0.693 61.665 62.300 0.098 0.000 0.841 71 V CB 1.286 33.187 31.823 0.130 0.000 0.991 71 V HN 0.778 nan 8.190 nan 0.000 0.437 72 E N 5.758 125.980 120.200 0.037 0.000 2.133 72 E HA 0.483 4.832 4.350 -0.003 0.000 0.274 72 E C -1.365 175.221 176.600 -0.022 0.000 0.930 72 E CA -0.535 55.841 56.400 -0.040 0.000 0.770 72 E CB 1.520 31.188 29.700 -0.054 0.000 1.104 72 E HN 0.644 nan 8.360 nan 0.000 0.403 73 I N 3.664 124.201 120.570 -0.056 0.000 2.362 73 I HA 0.098 4.267 4.170 -0.003 0.000 0.289 73 I C 0.065 176.175 176.117 -0.012 0.000 0.994 73 I CA -0.741 60.523 61.300 -0.060 0.000 1.158 73 I CB 1.403 39.325 38.000 -0.130 0.000 1.315 73 I HN 0.388 nan 8.210 nan 0.000 0.451 74 D N 4.844 125.255 120.400 0.019 0.000 2.608 74 D HA 0.008 4.647 4.640 -0.003 0.000 0.224 74 D C 1.470 177.802 176.300 0.053 0.000 1.123 74 D CA -0.085 53.956 54.000 0.070 0.000 1.030 74 D CB 0.525 41.378 40.800 0.088 0.000 1.093 74 D HN 0.672 nan 8.370 nan 0.000 0.497 75 T N -0.301 114.289 114.554 0.060 0.000 2.904 75 T HA -0.157 4.192 4.350 -0.003 0.000 0.267 75 T C 1.807 176.635 174.700 0.213 0.000 1.059 75 T CA 0.778 62.923 62.100 0.075 0.000 1.137 75 T CB -0.023 68.930 68.868 0.141 0.000 0.879 75 T HN 0.267 nan 8.240 nan 0.000 0.467 76 K N 1.138 121.668 120.400 0.216 0.000 2.032 76 K HA -0.102 4.217 4.320 -0.003 0.000 0.209 76 K C 2.557 179.266 176.600 0.182 0.000 1.048 76 K CA 1.642 58.062 56.287 0.223 0.000 0.927 76 K CB -0.362 32.217 32.500 0.132 0.000 0.712 76 K HN 0.349 nan 8.250 nan 0.000 0.441 77 S N -0.019 115.756 115.700 0.125 0.000 2.382 77 S HA -0.167 4.301 4.470 -0.003 0.000 0.228 77 S C 1.562 176.202 174.600 0.067 0.000 1.027 77 S CA 1.183 59.435 58.200 0.088 0.000 0.991 77 S CB -0.457 62.785 63.200 0.071 0.000 0.823 77 S HN 0.421 nan 8.310 nan 0.000 0.469 78 Y N 0.927 121.175 120.300 -0.086 0.000 2.097 78 Y HA -0.207 4.345 4.550 0.005 0.000 0.282 78 Y C 1.859 177.644 175.900 -0.191 0.000 1.152 78 Y CA 1.394 59.360 58.100 -0.224 0.000 1.136 78 Y CB -0.570 37.630 38.460 -0.433 0.000 0.975 78 Y HN 0.282 nan 8.280 nan 0.000 0.498 79 W N 0.612 121.938 121.300 0.044 0.000 2.388 79 W HA -0.096 4.563 4.660 -0.001 0.000 0.294 79 W C 2.423 178.902 176.519 -0.067 0.000 1.212 79 W CA 1.158 58.481 57.345 -0.037 0.000 1.271 79 W CB -0.207 29.301 29.460 0.080 0.000 1.126 79 W HN -0.107 nan 8.180 nan 0.000 0.535 80 K N 0.223 120.730 120.400 0.179 0.000 2.097 80 K HA -0.144 4.175 4.320 -0.003 0.000 0.206 80 K C 2.214 178.831 176.600 0.029 0.000 1.049 80 K CA 1.447 57.792 56.287 0.096 0.000 0.933 80 K CB -0.494 32.053 32.500 0.078 0.000 0.717 80 K HN 0.110 nan 8.250 nan 0.000 0.442 81 A N 0.826 123.628 122.820 -0.031 0.000 2.015 81 A HA -0.081 4.238 4.320 -0.003 0.000 0.219 81 A C 1.844 179.378 177.584 -0.083 0.000 1.163 81 A CA 1.118 53.114 52.037 -0.068 0.000 0.646 81 A CB -0.351 18.584 19.000 -0.108 0.000 0.806 81 A HN 0.186 nan 8.150 nan 0.000 0.448 82 L N -1.474 119.688 121.223 -0.101 0.000 2.591 82 L HA 0.211 4.549 4.340 -0.003 0.000 0.228 82 L C 1.562 178.448 176.870 0.026 0.000 1.133 82 L CA 0.508 55.312 54.840 -0.059 0.000 0.880 82 L CB -0.087 41.923 42.059 -0.082 0.000 1.033 82 L HN 0.555 nan 8.230 nan 0.000 0.450 83 G N 1.136 109.961 108.800 0.042 0.000 2.137 83 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.237 83 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.237 83 G C 0.023 174.967 174.900 0.074 0.000 1.002 83 G CA -0.155 44.976 45.100 0.051 0.000 0.702 83 G HN 0.290 nan 8.290 nan 0.000 0.515 84 I N 0.767 121.410 120.570 0.120 0.000 2.433 84 I HA 0.449 4.617 4.170 -0.003 0.000 0.292 84 I C 0.546 176.719 176.117 0.095 0.000 1.001 84 I CA -0.803 60.563 61.300 0.110 0.000 1.119 84 I CB 2.059 40.154 38.000 0.157 0.000 1.289 84 I HN 0.092 nan 8.210 nan 0.000 0.438 85 S N 7.522 123.251 115.700 0.049 0.000 2.448 85 S HA 0.379 4.848 4.470 -0.003 0.000 0.279 85 S C -2.163 172.409 174.600 -0.046 0.000 1.195 85 S CA -1.044 57.178 58.200 0.038 0.000 1.051 85 S CB 0.200 63.439 63.200 0.066 0.000 0.948 85 S HN 0.373 nan 8.310 nan 0.000 0.493 86 P HA 0.341 nan 4.420 nan 0.000 0.285 86 P C 0.154 177.251 177.300 -0.339 0.000 1.285 86 P CA -0.729 62.232 63.100 -0.232 0.000 0.854 86 P CB 0.845 32.571 31.700 0.044 0.000 1.180 87 F N 0.438 119.968 119.950 -0.699 0.000 2.274 87 F HA 0.147 4.672 4.527 -0.004 0.000 0.288 87 F C 0.820 176.365 175.800 -0.425 0.000 1.069 87 F CA 0.792 58.344 58.000 -0.747 0.000 1.343 87 F CB -0.609 37.752 39.000 -1.067 0.000 1.089 87 F HN 0.273 nan 8.300 nan 0.000 0.517 88 H N 0.770 119.778 119.070 -0.103 0.000 2.562 88 H HA 0.156 4.712 4.556 0.000 0.000 0.352 88 H C 1.229 176.471 175.328 -0.144 0.000 1.125 88 H CA -0.051 55.919 56.048 -0.129 0.000 1.379 88 H CB 0.705 30.557 29.762 0.149 0.000 1.464 88 H HN 0.071 nan 8.280 nan 0.000 0.563 89 E N 1.633 121.754 120.200 -0.132 0.000 2.072 89 E HA -0.088 4.261 4.350 -0.003 0.000 0.191 89 E C 0.410 176.989 176.600 -0.034 0.000 0.985 89 E CA 1.271 57.584 56.400 -0.145 0.000 0.801 89 E CB 0.108 29.634 29.700 -0.289 0.000 0.750 89 E HN 0.792 nan 8.360 nan 0.000 0.452 90 H N -3.439 115.668 119.070 0.063 0.000 2.917 90 H HA 0.642 5.196 4.556 -0.004 0.000 0.299 90 H C -1.346 173.916 175.328 -0.110 0.000 1.418 90 H CA -0.798 55.246 56.048 -0.006 0.000 1.138 90 H CB 0.875 30.624 29.762 -0.021 0.000 1.830 90 H HN -0.044 nan 8.280 nan 0.000 0.514 91 A N 0.874 123.657 122.820 -0.062 0.000 2.317 91 A HA 0.494 4.813 4.320 -0.003 0.000 0.327 91 A C -0.500 177.038 177.584 -0.077 0.000 1.178 91 A CA -0.608 51.176 52.037 -0.422 0.000 0.817 91 A CB 1.134 19.526 19.000 -1.013 0.000 1.189 91 A HN 0.631 nan 8.150 nan 0.000 0.489 92 E N 0.992 121.213 120.200 0.034 0.000 2.210 92 E HA 0.540 4.888 4.350 -0.003 0.000 0.266 92 E C -1.546 175.104 176.600 0.084 0.000 0.883 92 E CA -0.599 55.836 56.400 0.058 0.000 0.761 92 E CB 2.348 32.104 29.700 0.095 0.000 1.156 92 E HN 0.389 nan 8.360 nan 0.000 0.412 93 V N 3.782 123.745 119.914 0.082 0.000 2.407 93 V HA 0.340 4.458 4.120 -0.003 0.000 0.291 93 V C -0.560 175.670 176.094 0.227 0.000 1.018 93 V CA -0.764 61.631 62.300 0.159 0.000 0.842 93 V CB 1.637 33.550 31.823 0.149 0.000 0.996 93 V HN 0.398 nan 8.190 nan 0.000 0.426 94 V N 6.621 126.677 119.914 0.236 0.000 2.448 94 V HA 0.728 4.846 4.120 -0.003 0.000 0.295 94 V C -0.528 175.775 176.094 0.348 0.000 1.025 94 V CA -0.516 61.916 62.300 0.220 0.000 0.859 94 V CB 1.319 33.232 31.823 0.149 0.000 0.988 94 V HN 0.823 nan 8.190 nan 0.000 0.431 95 F N 1.156 121.201 119.950 0.159 0.000 2.686 95 F HA 0.790 5.321 4.527 0.008 0.000 0.311 95 F C -0.462 175.435 175.800 0.160 0.000 1.128 95 F CA -0.903 57.186 58.000 0.149 0.000 0.946 95 F CB 1.516 40.601 39.000 0.142 0.000 1.336 95 F HN 0.230 nan 8.300 nan 0.000 0.457 96 T N 2.007 116.706 114.554 0.241 0.000 2.799 96 T HA 0.695 5.043 4.350 -0.003 0.000 0.286 96 T C -0.158 174.681 174.700 0.231 0.000 0.973 96 T CA -0.233 61.934 62.100 0.112 0.000 1.035 96 T CB 1.144 70.069 68.868 0.095 0.000 0.932 96 T HN 0.902 nan 8.240 nan 0.000 0.469 97 A N 3.882 126.738 122.820 0.061 0.000 2.320 97 A HA 0.577 4.895 4.320 -0.003 0.000 0.287 97 A C 0.340 177.953 177.584 0.048 0.000 1.181 97 A CA -0.690 51.340 52.037 -0.010 0.000 0.831 97 A CB 0.237 18.927 19.000 -0.517 0.000 1.102 97 A HN 0.707 nan 8.150 nan 0.000 0.513 98 N N 1.667 120.480 118.700 0.188 0.000 2.296 98 N HA 0.238 4.977 4.740 -0.003 0.000 0.294 98 N C -0.565 175.028 175.510 0.138 0.000 1.033 98 N CA -0.659 52.468 53.050 0.129 0.000 0.839 98 N CB 1.962 40.527 38.487 0.129 0.000 1.395 98 N HN 0.703 nan 8.380 nan 0.000 0.479 99 D N 0.626 121.073 120.400 0.079 0.000 2.312 99 D HA -0.012 4.627 4.640 -0.003 0.000 0.211 99 D C 2.287 178.627 176.300 0.068 0.000 0.964 99 D CA 1.281 55.327 54.000 0.076 0.000 0.877 99 D CB -0.353 40.475 40.800 0.047 0.000 0.924 99 D HN 0.731 nan 8.370 nan 0.000 0.515 100 S N 0.563 116.299 115.700 0.060 0.000 2.353 100 S HA 0.031 4.499 4.470 -0.003 0.000 0.222 100 S C 1.525 176.150 174.600 0.041 0.000 1.035 100 S CA 1.457 59.684 58.200 0.045 0.000 1.025 100 S CB -0.700 62.525 63.200 0.042 0.000 0.902 100 S HN 0.265 nan 8.310 nan 0.000 0.440 101 G N 1.184 110.015 108.800 0.052 0.000 2.651 101 G HA2 0.482 4.440 3.960 -0.003 0.000 0.260 101 G HA3 0.482 4.440 3.960 -0.003 0.000 0.260 101 G C -2.417 172.475 174.900 -0.013 0.000 1.216 101 G CA -0.882 44.227 45.100 0.015 0.000 0.913 101 G HN 0.270 nan 8.290 nan 0.000 0.535 102 P HA -0.008 nan 4.420 nan 0.000 0.271 102 P C 1.103 178.341 177.300 -0.104 0.000 1.212 102 P CA 0.116 63.162 63.100 -0.090 0.000 0.788 102 P CB 0.266 31.884 31.700 -0.137 0.000 0.865 103 R N -0.868 119.607 120.500 -0.041 0.000 2.237 103 R HA 0.263 4.601 4.340 -0.003 0.000 0.195 103 R C 0.500 176.869 176.300 0.114 0.000 0.956 103 R CA 0.289 56.432 56.100 0.073 0.000 1.029 103 R CB -0.689 29.663 30.300 0.087 0.000 0.972 103 R HN 0.293 nan 8.270 nan 0.000 0.493 104 R N 0.985 121.471 120.500 -0.023 0.000 2.338 104 R HA 0.482 4.821 4.340 -0.003 0.000 0.317 104 R C -1.497 174.752 176.300 -0.085 0.000 0.968 104 R CA -1.748 54.372 56.100 0.033 0.000 0.849 104 R CB 0.436 30.742 30.300 0.011 0.000 1.128 104 R HN 0.332 nan 8.270 nan 0.000 0.448 105 Y N 0.412 120.703 120.300 -0.016 0.000 2.328 105 Y HA 0.374 4.920 4.550 -0.006 0.000 0.337 105 Y C 0.443 176.270 175.900 -0.122 0.000 0.966 105 Y CA -0.413 57.644 58.100 -0.072 0.000 1.136 105 Y CB 1.939 40.358 38.460 -0.068 0.000 1.170 105 Y HN 0.329 nan 8.280 nan 0.000 0.470 106 T N 5.392 119.940 114.554 -0.011 0.000 2.770 106 T HA 0.484 4.832 4.350 -0.003 0.000 0.283 106 T C -0.405 174.247 174.700 -0.081 0.000 0.988 106 T CA -0.519 61.549 62.100 -0.054 0.000 0.957 106 T CB 0.395 69.230 68.868 -0.055 0.000 0.930 106 T HN 0.262 nan 8.240 nan 0.000 0.443 107 I N 3.448 123.957 120.570 -0.102 0.000 2.312 107 I HA 0.572 4.740 4.170 -0.003 0.000 0.290 107 I C 0.375 176.443 176.117 -0.083 0.000 1.008 107 I CA -0.840 60.395 61.300 -0.108 0.000 1.226 107 I CB 0.670 38.599 38.000 -0.119 0.000 1.371 107 I HN 0.648 nan 8.210 nan 0.000 0.468 108 A N 5.631 128.415 122.820 -0.060 0.000 2.350 108 A HA 0.932 5.250 4.320 -0.003 0.000 0.324 108 A C -0.502 177.067 177.584 -0.025 0.000 1.118 108 A CA -0.535 51.472 52.037 -0.050 0.000 0.783 108 A CB 1.593 20.569 19.000 -0.040 0.000 1.236 108 A HN 0.792 nan 8.150 nan 0.000 0.457 109 A N 1.395 124.195 122.820 -0.034 0.000 2.374 109 A HA 0.660 4.979 4.320 -0.003 0.000 0.305 109 A C -1.332 176.255 177.584 0.006 0.000 1.053 109 A CA -0.421 51.615 52.037 -0.002 0.000 0.726 109 A CB 1.133 20.101 19.000 -0.053 0.000 1.229 109 A HN 1.507 nan 8.150 nan 0.000 0.431 110 L N 3.307 124.571 121.223 0.068 0.000 2.287 110 L HA 0.670 5.008 4.340 -0.003 0.000 0.287 110 L C -1.140 175.828 176.870 0.163 0.000 1.022 110 L CA -0.271 54.619 54.840 0.084 0.000 0.814 110 L CB 0.844 42.953 42.059 0.083 0.000 1.217 110 L HN 0.609 nan 8.230 nan 0.000 0.420 111 L N 4.579 125.911 121.223 0.182 0.000 2.307 111 L HA 0.665 5.003 4.340 -0.003 0.000 0.284 111 L C -0.027 177.175 176.870 0.553 0.000 1.023 111 L CA -0.336 54.719 54.840 0.357 0.000 0.810 111 L CB 1.634 43.853 42.059 0.267 0.000 1.231 111 L HN 0.630 nan 8.230 nan 0.000 0.423 112 S N 2.109 118.110 115.700 0.502 0.000 2.634 112 S HA 0.464 4.932 4.470 -0.003 0.000 0.296 112 S C -2.030 172.548 174.600 -0.037 0.000 1.104 112 S CA -1.064 57.300 58.200 0.273 0.000 0.920 112 S CB 2.305 65.592 63.200 0.145 0.000 1.111 112 S HN 0.360 nan 8.310 nan 0.000 0.493 113 P HA -0.070 nan 4.420 nan 0.000 0.216 113 P C 0.075 177.266 177.300 -0.181 0.000 1.153 113 P CA 1.442 64.100 63.100 -0.737 0.000 0.858 113 P CB 0.047 31.427 31.700 -0.532 0.000 0.789 114 Y N -1.456 118.801 120.300 -0.071 0.000 2.612 114 Y HA 0.311 4.859 4.550 -0.004 0.000 0.250 114 Y C 0.722 176.688 175.900 0.111 0.000 1.175 114 Y CA -0.211 57.882 58.100 -0.012 0.000 1.205 114 Y CB 0.239 38.596 38.460 -0.171 0.000 1.201 114 Y HN -0.089 nan 8.280 nan 0.000 0.532 115 S N -0.529 115.370 115.700 0.332 0.000 2.550 115 S HA 0.730 5.198 4.470 -0.003 0.000 0.270 115 S C -1.366 173.397 174.600 0.272 0.000 1.145 115 S CA -0.704 57.644 58.200 0.247 0.000 0.852 115 S CB 1.640 64.905 63.200 0.109 0.000 1.119 115 S HN 0.203 nan 8.310 nan 0.000 0.465 116 Y N -1.188 119.152 120.300 0.067 0.000 2.597 116 Y HA 0.879 5.425 4.550 -0.006 0.000 0.340 116 Y C -0.894 175.020 175.900 0.022 0.000 1.097 116 Y CA -1.015 57.108 58.100 0.039 0.000 1.037 116 Y CB 1.183 39.636 38.460 -0.012 0.000 1.305 116 Y HN 0.679 nan 8.280 nan 0.000 0.463 117 S N 0.909 116.730 115.700 0.201 0.000 2.536 117 S HA 0.750 5.218 4.470 -0.003 0.000 0.298 117 S C -1.048 173.660 174.600 0.180 0.000 1.083 117 S CA -0.737 57.530 58.200 0.112 0.000 0.995 117 S CB 1.901 65.140 63.200 0.065 0.000 1.058 117 S HN 0.838 nan 8.310 nan 0.000 0.488 118 T N 0.985 115.623 114.554 0.139 0.000 2.912 118 T HA 0.715 5.063 4.350 -0.003 0.000 0.299 118 T C -1.061 173.673 174.700 0.056 0.000 1.052 118 T CA -0.285 61.880 62.100 0.109 0.000 0.996 118 T CB 1.841 70.801 68.868 0.152 0.000 1.070 118 T HN 0.578 nan 8.240 nan 0.000 0.465 119 T N 1.555 116.123 114.554 0.022 0.000 2.864 119 T HA 0.797 5.145 4.350 -0.003 0.000 0.299 119 T C -1.616 173.067 174.700 -0.028 0.000 1.166 119 T CA -0.271 61.830 62.100 0.002 0.000 1.007 119 T CB 1.397 70.265 68.868 0.001 0.000 1.219 119 T HN 0.979 nan 8.240 nan 0.000 0.506 120 A N 2.043 124.839 122.820 -0.040 0.000 2.355 120 A HA 0.772 5.091 4.320 -0.003 0.000 0.317 120 A C -1.118 176.427 177.584 -0.065 0.000 1.094 120 A CA -0.544 51.449 52.037 -0.073 0.000 0.764 120 A CB 1.413 20.355 19.000 -0.098 0.000 1.230 120 A HN 0.723 nan 8.150 nan 0.000 0.448 121 V N 2.815 122.684 119.914 -0.075 0.000 2.378 121 V HA 0.482 4.600 4.120 -0.003 0.000 0.288 121 V C -0.516 175.503 176.094 -0.125 0.000 1.016 121 V CA -0.500 61.753 62.300 -0.079 0.000 0.840 121 V CB 1.305 33.093 31.823 -0.059 0.000 0.994 121 V HN 0.627 nan 8.190 nan 0.000 0.431 122 V N 4.481 124.298 119.914 -0.162 0.000 2.407 122 V HA 0.702 4.820 4.120 -0.003 0.000 0.291 122 V C 0.203 176.181 176.094 -0.193 0.000 1.018 122 V CA -0.305 61.826 62.300 -0.282 0.000 0.842 122 V CB 1.792 33.378 31.823 -0.394 0.000 0.996 122 V HN 1.020 nan 8.190 nan 0.000 0.426 123 T N 1.563 116.016 114.554 -0.169 0.000 2.916 123 T HA 0.740 5.089 4.350 -0.003 0.000 0.292 123 T C -0.456 174.197 174.700 -0.078 0.000 1.055 123 T CA -0.650 61.391 62.100 -0.099 0.000 1.009 123 T CB 2.189 71.019 68.868 -0.064 0.000 1.118 123 T HN 0.779 nan 8.240 nan 0.000 0.497 124 N N 0.000 118.670 118.700 -0.050 0.000 1.763 124 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 124 N CA 0.000 53.033 53.050 -0.027 0.000 0.885 124 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667