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 2b15_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 0.000 174.991 174.990 0.002 0.000 1.270 10 C CA 0.000 59.023 59.018 0.009 0.000 1.963 10 C CB 0.000 nan 27.740 nan 0.000 2.134 11 P HA 0.189 nan 4.420 nan 0.000 0.237 11 P C -0.016 177.236 177.300 -0.079 0.000 1.178 11 P CA 0.660 63.784 63.100 0.040 0.000 0.766 11 P CB 0.508 32.308 31.700 0.167 0.000 0.876 12 L N -0.137 120.947 121.223 -0.231 0.000 2.476 12 L HA 0.604 4.944 4.340 -0.000 0.000 0.269 12 L C -1.114 175.639 176.870 -0.196 0.000 0.965 12 L CA -0.661 54.002 54.840 -0.294 0.000 0.845 12 L CB 2.222 43.901 42.059 -0.633 0.000 1.259 12 L HN -0.238 nan 8.230 nan 0.000 0.403 13 M N 5.239 124.741 119.600 -0.165 0.000 2.457 13 M HA 0.636 5.116 4.480 -0.000 0.000 0.300 13 M C -1.980 174.200 176.300 -0.200 0.000 1.141 13 M CA -0.599 54.566 55.300 -0.225 0.000 0.901 13 M CB 2.292 34.736 32.600 -0.260 0.000 1.687 13 M HN 0.372 nan 8.290 nan 0.000 0.449 14 V N 4.266 124.045 119.914 -0.225 0.000 2.495 14 V HA 0.573 4.693 4.120 -0.000 0.000 0.298 14 V C -0.560 175.425 176.094 -0.181 0.000 1.031 14 V CA -0.795 61.404 62.300 -0.168 0.000 0.871 14 V CB 2.042 33.784 31.823 -0.136 0.000 0.988 14 V HN 0.822 nan 8.190 nan 0.000 0.432 15 K N 3.453 123.769 120.400 -0.141 0.000 2.397 15 K HA 0.812 5.132 4.320 -0.000 0.000 0.253 15 K C -1.933 174.599 176.600 -0.113 0.000 0.932 15 K CA -0.474 55.738 56.287 -0.125 0.000 0.795 15 K CB 2.290 34.730 32.500 -0.100 0.000 1.159 15 K HN 0.483 nan 8.250 nan 0.000 0.424 16 V N 5.399 125.236 119.914 -0.128 0.000 2.588 16 V HA 0.485 4.605 4.120 -0.000 0.000 0.304 16 V C -0.554 175.452 176.094 -0.147 0.000 1.042 16 V CA -0.904 61.302 62.300 -0.156 0.000 0.877 16 V CB 1.596 33.275 31.823 -0.239 0.000 0.996 16 V HN 0.696 nan 8.190 nan 0.000 0.425 17 L N 3.000 124.158 121.223 -0.109 0.000 2.333 17 L HA 0.672 5.012 4.340 -0.000 0.000 0.269 17 L C -0.767 176.076 176.870 -0.045 0.000 1.010 17 L CA -0.591 54.212 54.840 -0.062 0.000 0.818 17 L CB 2.216 44.270 42.059 -0.009 0.000 1.306 17 L HN 0.569 nan 8.230 nan 0.000 0.430 18 D N 1.025 121.431 120.400 0.010 0.000 2.349 18 D HA 0.388 5.028 4.640 -0.000 0.000 0.232 18 D C 0.263 176.679 176.300 0.193 0.000 1.071 18 D CA -0.349 53.725 54.000 0.122 0.000 0.832 18 D CB 2.273 43.165 40.800 0.152 0.000 1.086 18 D HN 0.605 nan 8.370 nan 0.000 0.504 19 A N 3.300 126.280 122.820 0.267 0.000 2.178 19 A HA 0.077 4.397 4.320 -0.000 0.000 0.211 19 A C 1.814 179.521 177.584 0.205 0.000 1.157 19 A CA 0.324 52.483 52.037 0.203 0.000 0.780 19 A CB 0.206 19.319 19.000 0.188 0.000 0.828 19 A HN 0.473 nan 8.150 nan 0.000 0.476 20 V N -0.504 119.588 119.914 0.298 0.000 2.426 20 V HA -0.112 4.008 4.120 -0.000 0.000 0.242 20 V C 2.649 178.855 176.094 0.187 0.000 1.036 20 V CA 1.756 64.198 62.300 0.237 0.000 1.044 20 V CB -0.484 31.532 31.823 0.321 0.000 0.688 20 V HN 0.503 nan 8.190 nan 0.000 0.462 21 R N -0.547 120.078 120.500 0.208 0.000 2.280 21 R HA 0.374 4.713 4.340 -0.000 0.000 0.195 21 R C 1.477 177.841 176.300 0.107 0.000 0.935 21 R CA 0.231 56.417 56.100 0.143 0.000 1.033 21 R CB -0.419 29.968 30.300 0.145 0.000 0.964 21 R HN 0.858 nan 8.270 nan 0.000 0.489 22 G N 1.619 110.485 108.800 0.111 0.000 2.353 22 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.294 22 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.294 22 G C 0.003 174.941 174.900 0.065 0.000 1.077 22 G CA 0.495 45.643 45.100 0.079 0.000 1.098 22 G HN 0.902 nan 8.290 nan 0.000 0.511 23 S N -1.433 114.308 115.700 0.068 0.000 2.625 23 S HA 0.878 5.348 4.470 -0.000 0.000 0.271 23 S C -3.179 171.440 174.600 0.032 0.000 1.161 23 S CA -1.383 56.847 58.200 0.050 0.000 0.820 23 S CB 2.746 65.983 63.200 0.062 0.000 1.137 23 S HN 0.156 nan 8.310 nan 0.000 0.470 24 P HA 0.357 nan 4.420 nan 0.000 0.269 24 P C -0.910 176.371 177.300 -0.032 0.000 1.209 24 P CA -0.070 63.019 63.100 -0.018 0.000 0.776 24 P CB 0.191 31.884 31.700 -0.012 0.000 0.876 25 A N 4.220 126.960 122.820 -0.133 0.000 2.316 25 A HA 0.404 4.724 4.320 -0.000 0.000 0.311 25 A C 0.175 177.657 177.584 -0.170 0.000 1.339 25 A CA -0.487 51.380 52.037 -0.282 0.000 0.960 25 A CB -0.803 17.736 19.000 -0.768 0.000 1.152 25 A HN 0.455 nan 8.150 nan 0.000 0.547 26 I N 2.006 122.591 120.570 0.024 0.000 2.440 26 I HA 0.209 4.379 4.170 -0.000 0.000 0.294 26 I C 0.899 177.048 176.117 0.053 0.000 0.995 26 I CA -0.344 60.970 61.300 0.024 0.000 1.306 26 I CB 1.001 39.026 38.000 0.041 0.000 1.407 26 I HN 0.814 nan 8.210 nan 0.000 0.501 27 N N 2.896 121.599 118.700 0.005 0.000 2.776 27 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 27 N C -0.920 174.600 175.510 0.016 0.000 1.111 27 N CA 0.344 53.400 53.050 0.010 0.000 0.711 27 N CB -0.830 37.673 38.487 0.026 0.000 1.065 27 N HN 0.315 nan 8.380 nan 0.000 0.556 28 V N 0.579 120.469 119.914 -0.040 0.000 2.488 28 V HA 0.621 4.741 4.120 -0.000 0.000 0.277 28 V C 1.141 177.195 176.094 -0.067 0.000 1.046 28 V CA -0.256 62.000 62.300 -0.073 0.000 0.986 28 V CB 1.051 32.733 31.823 -0.235 0.000 0.989 28 V HN 0.418 nan 8.190 nan 0.000 0.475 29 A N 5.476 128.281 122.820 -0.026 0.000 2.401 29 A HA 0.621 4.940 4.320 -0.000 0.000 0.259 29 A C -0.375 177.187 177.584 -0.037 0.000 1.103 29 A CA -0.196 51.822 52.037 -0.032 0.000 0.789 29 A CB 0.476 19.509 19.000 0.055 0.000 1.035 29 A HN 0.713 nan 8.150 nan 0.000 0.491 30 V N 4.502 124.336 119.914 -0.133 0.000 2.577 30 V HA 0.365 4.485 4.120 -0.000 0.000 0.303 30 V C -0.621 175.323 176.094 -0.249 0.000 1.042 30 V CA -0.556 61.676 62.300 -0.113 0.000 0.872 30 V CB 1.596 33.344 31.823 -0.125 0.000 0.998 30 V HN 0.962 nan 8.190 nan 0.000 0.423 31 H N 3.026 122.020 119.070 -0.127 0.000 2.489 31 H HA 0.630 5.186 4.556 -0.000 0.000 0.343 31 H C -1.052 174.072 175.328 -0.340 0.000 1.086 31 H CA -0.487 55.400 56.048 -0.268 0.000 1.198 31 H CB 2.549 32.157 29.762 -0.258 0.000 1.490 31 H HN 0.409 nan 8.280 nan 0.000 0.504 32 V N 4.608 124.332 119.914 -0.317 0.000 2.581 32 V HA 0.372 4.492 4.120 -0.000 0.000 0.303 32 V C -0.514 175.387 176.094 -0.323 0.000 1.041 32 V CA -0.596 61.625 62.300 -0.132 0.000 0.907 32 V CB 1.187 33.097 31.823 0.145 0.000 0.994 32 V HN 0.482 nan 8.190 nan 0.000 0.442 33 F N 2.312 122.364 119.950 0.170 0.000 2.588 33 F HA 0.712 5.239 4.527 -0.000 0.000 0.314 33 F C 0.088 176.014 175.800 0.209 0.000 1.069 33 F CA -0.802 57.330 58.000 0.220 0.000 0.931 33 F CB 1.959 41.039 39.000 0.132 0.000 1.260 33 F HN 0.304 nan 8.300 nan 0.000 0.465 34 R N 1.807 122.510 120.500 0.338 0.000 2.562 34 R HA 0.403 4.743 4.340 -0.000 0.000 0.298 34 R C -0.949 175.358 176.300 0.011 0.000 0.961 34 R CA -0.908 55.121 56.100 -0.119 0.000 0.881 34 R CB 1.650 31.690 30.300 -0.433 0.000 1.159 34 R HN 0.740 nan 8.270 nan 0.000 0.450 35 K N 2.564 122.810 120.400 -0.257 0.000 2.339 35 K HA 0.275 4.595 4.320 -0.000 0.000 0.286 35 K C -0.683 175.703 176.600 -0.357 0.000 1.050 35 K CA -0.106 55.840 56.287 -0.569 0.000 0.956 35 K CB 1.089 33.064 32.500 -0.875 0.000 0.990 35 K HN 0.655 nan 8.250 nan 0.000 0.475 36 A N 3.238 125.884 122.820 -0.290 0.000 2.242 36 A HA 0.515 4.835 4.320 -0.000 0.000 0.304 36 A C 1.053 178.523 177.584 -0.190 0.000 1.100 36 A CA 0.193 52.122 52.037 -0.180 0.000 0.860 36 A CB 0.706 19.642 19.000 -0.106 0.000 1.168 36 A HN 0.920 nan 8.150 nan 0.000 0.503 37 A N 0.165 122.906 122.820 -0.132 0.000 1.940 37 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 37 A C 1.330 178.840 177.584 -0.123 0.000 1.176 37 A CA 2.185 54.151 52.037 -0.119 0.000 0.631 37 A CB -0.730 18.221 19.000 -0.082 0.000 0.814 37 A HN 0.886 nan 8.150 nan 0.000 0.446 38 D N -2.293 118.037 120.400 -0.116 0.000 2.324 38 D HA 0.089 4.729 4.640 -0.000 0.000 0.235 38 D C -0.122 176.090 176.300 -0.147 0.000 1.095 38 D CA 0.720 54.655 54.000 -0.108 0.000 0.871 38 D CB -0.202 40.550 40.800 -0.080 0.000 0.906 38 D HN 0.332 nan 8.370 nan 0.000 0.522 39 D N -1.022 119.251 120.400 -0.212 0.000 2.876 39 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 39 D C -0.192 175.868 176.300 -0.400 0.000 1.014 39 D CA 1.465 55.285 54.000 -0.299 0.000 1.012 39 D CB -1.722 38.949 40.800 -0.216 0.000 1.080 39 D HN 0.569 nan 8.370 nan 0.000 0.438 40 T N -2.704 111.669 114.554 -0.302 0.000 2.882 40 T HA 0.465 4.815 4.350 -0.000 0.000 0.287 40 T C 0.273 174.774 174.700 -0.331 0.000 1.014 40 T CA -0.543 61.400 62.100 -0.262 0.000 1.049 40 T CB 0.943 69.751 68.868 -0.101 0.000 1.001 40 T HN 0.171 nan 8.240 nan 0.000 0.525 41 W N 1.330 122.581 121.300 -0.081 0.000 2.331 41 W HA 0.394 5.054 4.660 -0.000 0.000 0.306 41 W C 0.466 177.019 176.519 0.057 0.000 1.162 41 W CA -0.715 56.592 57.345 -0.063 0.000 1.232 41 W CB 0.740 30.052 29.460 -0.247 0.000 1.235 41 W HN 0.600 nan 8.180 nan 0.000 0.479 42 E N 4.590 125.028 120.200 0.397 0.000 2.171 42 E HA 0.281 4.631 4.350 -0.000 0.000 0.271 42 E C -2.328 174.566 176.600 0.490 0.000 0.916 42 E CA -2.195 54.419 56.400 0.356 0.000 0.774 42 E CB 1.319 31.134 29.700 0.193 0.000 1.128 42 E HN -0.041 nan 8.360 nan 0.000 0.403 43 P HA -0.095 nan 4.420 nan 0.000 0.263 43 P C -0.629 176.786 177.300 0.193 0.000 1.175 43 P CA 0.523 63.742 63.100 0.198 0.000 0.761 43 P CB 0.256 32.036 31.700 0.134 0.000 0.794 44 F N 2.848 122.759 119.950 -0.065 0.000 2.577 44 F HA 0.589 5.116 4.527 -0.000 0.000 0.282 44 F C -0.108 175.675 175.800 -0.029 0.000 0.957 44 F CA 0.579 58.593 58.000 0.023 0.000 1.168 44 F CB 0.444 39.531 39.000 0.145 0.000 0.958 44 F HN 0.399 nan 8.300 nan 0.000 0.702 45 A N -0.113 122.656 122.820 -0.085 0.000 2.597 45 A HA 0.660 4.980 4.320 -0.000 0.000 0.292 45 A C -1.100 176.366 177.584 -0.198 0.000 1.057 45 A CA 0.098 52.016 52.037 -0.199 0.000 0.674 45 A CB 0.591 19.470 19.000 -0.202 0.000 1.278 45 A HN 0.621 nan 8.150 nan 0.000 0.416 46 S N -0.591 114.970 115.700 -0.232 0.000 2.615 46 S HA 0.989 5.459 4.470 -0.000 0.000 0.269 46 S C -0.162 174.278 174.600 -0.265 0.000 1.161 46 S CA 0.058 58.060 58.200 -0.330 0.000 0.817 46 S CB 1.083 63.952 63.200 -0.551 0.000 1.131 46 S HN 2.731 nan 8.310 nan 0.000 0.467 47 G N 0.203 108.829 108.800 -0.289 0.000 2.341 47 G HA2 0.540 4.499 3.960 -0.000 0.000 0.299 47 G HA3 0.540 4.499 3.960 -0.000 0.000 0.299 47 G C -2.374 172.423 174.900 -0.172 0.000 1.274 47 G CA -0.889 44.096 45.100 -0.192 0.000 0.853 47 G HN 0.710 nan 8.290 nan 0.000 0.493 48 K N 0.575 120.907 120.400 -0.114 0.000 2.371 48 K HA 0.579 4.899 4.320 -0.000 0.000 0.251 48 K C -0.021 176.534 176.600 -0.076 0.000 0.934 48 K CA -0.621 55.612 56.287 -0.089 0.000 0.798 48 K CB 2.120 34.584 32.500 -0.060 0.000 1.204 48 K HN 0.841 nan 8.250 nan 0.000 0.427 49 T N -0.738 113.766 114.554 -0.082 0.000 2.932 49 T HA 0.057 4.407 4.350 -0.000 0.000 0.312 49 T C 0.843 175.517 174.700 -0.043 0.000 1.071 49 T CA -0.593 61.461 62.100 -0.076 0.000 1.128 49 T CB 0.772 69.576 68.868 -0.106 0.000 0.984 49 T HN 0.579 nan 8.240 nan 0.000 0.549 50 S N 1.329 117.015 115.700 -0.023 0.000 2.652 50 S HA 0.208 4.678 4.470 -0.000 0.000 0.267 50 S C 1.343 175.940 174.600 -0.005 0.000 1.201 50 S CA -0.409 57.788 58.200 -0.004 0.000 0.996 50 S CB 0.448 63.661 63.200 0.023 0.000 1.054 50 S HN 0.711 nan 8.310 nan 0.000 0.561 51 E N 0.339 120.540 120.200 0.001 0.000 2.267 51 E HA -0.074 4.275 4.350 -0.000 0.000 0.197 51 E C 2.107 178.709 176.600 0.004 0.000 0.998 51 E CA 1.118 57.520 56.400 0.003 0.000 0.830 51 E CB -0.754 28.948 29.700 0.003 0.000 0.751 51 E HN 0.806 nan 8.360 nan 0.000 0.491 52 S N -1.373 114.331 115.700 0.007 0.000 2.575 52 S HA 0.317 4.787 4.470 -0.000 0.000 0.215 52 S C 1.769 176.365 174.600 -0.006 0.000 0.966 52 S CA 0.504 58.710 58.200 0.009 0.000 0.911 52 S CB 0.451 63.668 63.200 0.029 0.000 0.780 52 S HN 0.653 nan 8.310 nan 0.000 0.514 53 G N 0.567 109.353 108.800 -0.024 0.000 2.159 53 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.256 53 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.256 53 G C -0.292 174.562 174.900 -0.077 0.000 0.977 53 G CA 0.265 45.327 45.100 -0.063 0.000 0.652 53 G HN 0.627 nan 8.290 nan 0.000 0.531 54 E N -0.913 119.259 120.200 -0.046 0.000 2.212 54 E HA 0.702 5.052 4.350 -0.000 0.000 0.270 54 E C -0.839 175.700 176.600 -0.102 0.000 0.956 54 E CA -1.073 55.268 56.400 -0.098 0.000 0.825 54 E CB 2.225 31.891 29.700 -0.056 0.000 1.167 54 E HN 0.185 nan 8.360 nan 0.000 0.400 55 L N 2.964 124.050 121.223 -0.228 0.000 2.377 55 L HA 0.296 4.635 4.340 -0.000 0.000 0.270 55 L C -1.272 175.428 176.870 -0.283 0.000 0.991 55 L CA -0.280 54.458 54.840 -0.171 0.000 0.851 55 L CB 0.615 42.585 42.059 -0.148 0.000 1.218 55 L HN 0.562 nan 8.230 nan 0.000 0.420 56 H N 3.134 122.161 119.070 -0.071 0.000 2.595 56 H HA 0.542 5.098 4.556 -0.000 0.000 0.346 56 H C 0.698 175.981 175.328 -0.075 0.000 1.181 56 H CA -0.049 55.958 56.048 -0.069 0.000 1.242 56 H CB 1.903 31.631 29.762 -0.056 0.000 1.652 56 H HN 0.782 nan 8.280 nan 0.000 0.548 57 G N 1.084 109.917 108.800 0.055 0.000 2.176 57 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 57 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 57 G C 1.014 175.880 174.900 -0.058 0.000 1.024 57 G CA 0.559 45.656 45.100 -0.005 0.000 0.755 57 G HN 0.542 nan 8.290 nan 0.000 0.507 58 L N -1.141 120.032 121.223 -0.085 0.000 2.093 58 L HA 0.188 4.528 4.340 -0.000 0.000 0.208 58 L C 1.705 178.493 176.870 -0.137 0.000 1.085 58 L CA 1.942 56.714 54.840 -0.115 0.000 0.755 58 L CB -0.005 41.989 42.059 -0.110 0.000 0.904 58 L HN 0.483 nan 8.230 nan 0.000 0.435 59 T N -2.228 112.261 114.554 -0.108 0.000 2.731 59 T HA 0.406 4.755 4.350 -0.000 0.000 0.300 59 T C -0.828 173.857 174.700 -0.024 0.000 1.283 59 T CA -0.294 61.757 62.100 -0.083 0.000 1.005 59 T CB 1.648 70.543 68.868 0.045 0.000 1.420 59 T HN 0.141 nan 8.240 nan 0.000 0.503 60 T N -1.066 113.513 114.554 0.041 0.000 2.942 60 T HA 0.723 5.072 4.350 -0.000 0.000 0.289 60 T C 1.474 176.262 174.700 0.146 0.000 1.044 60 T CA 0.317 62.457 62.100 0.066 0.000 1.023 60 T CB 0.978 69.875 68.868 0.049 0.000 1.123 60 T HN 0.779 nan 8.240 nan 0.000 0.512 61 E N 0.331 120.610 120.200 0.132 0.000 2.097 61 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 61 E C 1.818 178.525 176.600 0.178 0.000 1.000 61 E CA 2.142 58.646 56.400 0.173 0.000 0.804 61 E CB -1.074 28.700 29.700 0.123 0.000 0.740 61 E HN 0.969 nan 8.360 nan 0.000 0.454 62 E N -0.034 120.245 120.200 0.132 0.000 2.085 62 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 62 E C 2.236 178.931 176.600 0.158 0.000 0.994 62 E CA 1.617 58.088 56.400 0.117 0.000 0.801 62 E CB -0.028 29.720 29.700 0.080 0.000 0.743 62 E HN 0.492 nan 8.360 nan 0.000 0.453 63 E N -0.554 119.768 120.200 0.203 0.000 2.299 63 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 63 E C 0.293 177.185 176.600 0.488 0.000 0.998 63 E CA 0.287 56.858 56.400 0.284 0.000 0.851 63 E CB -0.213 29.609 29.700 0.203 0.000 0.795 63 E HN 0.364 nan 8.360 nan 0.000 0.492 64 F N 2.505 122.616 119.950 0.269 0.000 2.626 64 F HA 0.282 4.809 4.527 -0.000 0.000 0.353 64 F C 0.266 176.149 175.800 0.137 0.000 1.230 64 F CA -1.720 56.411 58.000 0.218 0.000 1.298 64 F CB -0.462 38.598 39.000 0.100 0.000 1.670 64 F HN -0.106 nan 8.300 nan 0.000 0.633 65 V N 0.458 120.394 119.914 0.036 0.000 3.214 65 V HA 0.362 4.482 4.120 -0.000 0.000 0.306 65 V C 0.462 176.449 176.094 -0.178 0.000 1.078 65 V CA -1.113 61.155 62.300 -0.052 0.000 1.077 65 V CB 0.611 32.445 31.823 0.018 0.000 1.121 65 V HN 0.441 nan 8.190 nan 0.000 0.468 66 E N 0.895 121.017 120.200 -0.128 0.000 2.442 66 E HA 0.471 4.820 4.350 -0.000 0.000 0.262 66 E C 0.343 176.863 176.600 -0.134 0.000 1.004 66 E CA 0.979 57.304 56.400 -0.125 0.000 0.928 66 E CB 0.555 30.216 29.700 -0.065 0.000 0.937 66 E HN 1.205 nan 8.360 nan 0.000 0.446 67 G N 1.487 110.199 108.800 -0.147 0.000 2.324 67 G HA2 0.232 4.192 3.960 -0.000 0.000 0.293 67 G HA3 0.232 4.192 3.960 -0.000 0.000 0.293 67 G C -1.389 173.322 174.900 -0.314 0.000 1.297 67 G CA -1.067 43.864 45.100 -0.281 0.000 0.853 67 G HN 0.387 nan 8.290 nan 0.000 0.535 68 I N 0.689 121.015 120.570 -0.406 0.000 2.336 68 I HA 0.487 4.656 4.170 -0.000 0.000 0.292 68 I C -0.861 175.020 176.117 -0.393 0.000 0.991 68 I CA -0.629 60.502 61.300 -0.281 0.000 1.227 68 I CB 1.289 39.203 38.000 -0.145 0.000 1.366 68 I HN 0.396 nan 8.210 nan 0.000 0.466 69 Y N 4.877 124.958 120.300 -0.365 0.000 2.485 69 Y HA 0.489 5.038 4.550 -0.000 0.000 0.345 69 Y C -0.045 175.682 175.900 -0.290 0.000 0.998 69 Y CA -0.835 57.060 58.100 -0.343 0.000 1.059 69 Y CB 1.918 39.937 38.460 -0.735 0.000 1.234 69 Y HN 0.381 nan 8.280 nan 0.000 0.461 70 K N 1.988 122.341 120.400 -0.078 0.000 2.376 70 K HA 0.687 5.007 4.320 -0.000 0.000 0.257 70 K C -2.028 174.595 176.600 0.039 0.000 0.939 70 K CA -0.595 55.550 56.287 -0.236 0.000 0.809 70 K CB 1.403 33.314 32.500 -0.981 0.000 1.121 70 K HN 0.541 nan 8.250 nan 0.000 0.425 71 V N 4.361 124.334 119.914 0.098 0.000 2.347 71 V HA 0.263 4.383 4.120 -0.000 0.000 0.280 71 V C -0.487 175.634 176.094 0.044 0.000 1.021 71 V CA -0.653 61.711 62.300 0.107 0.000 0.847 71 V CB 1.275 33.185 31.823 0.146 0.000 0.990 71 V HN 0.792 nan 8.190 nan 0.000 0.444 72 E N 5.132 125.361 120.200 0.048 0.000 2.133 72 E HA 0.527 4.877 4.350 -0.000 0.000 0.274 72 E C -0.994 175.597 176.600 -0.014 0.000 0.930 72 E CA -0.461 55.920 56.400 -0.031 0.000 0.770 72 E CB 2.210 31.851 29.700 -0.098 0.000 1.104 72 E HN 0.564 nan 8.360 nan 0.000 0.403 73 I N 2.810 123.354 120.570 -0.044 0.000 2.339 73 I HA 0.131 4.301 4.170 -0.000 0.000 0.290 73 I C -0.307 175.802 176.117 -0.013 0.000 0.994 73 I CA -0.718 60.547 61.300 -0.058 0.000 1.191 73 I CB 1.215 39.135 38.000 -0.133 0.000 1.343 73 I HN 0.278 nan 8.210 nan 0.000 0.458 74 D N 5.137 125.547 120.400 0.017 0.000 2.608 74 D HA 0.029 4.669 4.640 -0.000 0.000 0.224 74 D C 1.640 177.973 176.300 0.054 0.000 1.123 74 D CA 0.071 54.113 54.000 0.071 0.000 1.030 74 D CB 0.618 41.474 40.800 0.093 0.000 1.093 74 D HN 0.633 nan 8.370 nan 0.000 0.497 75 T N -1.736 112.852 114.554 0.057 0.000 2.867 75 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 75 T C 1.752 176.580 174.700 0.214 0.000 1.057 75 T CA 0.698 62.841 62.100 0.072 0.000 1.136 75 T CB 0.213 69.161 68.868 0.135 0.000 0.874 75 T HN 0.189 nan 8.240 nan 0.000 0.466 76 K N 1.065 121.596 120.400 0.219 0.000 2.026 76 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 76 K C 2.561 179.274 176.600 0.188 0.000 1.048 76 K CA 1.586 58.012 56.287 0.231 0.000 0.929 76 K CB -0.330 32.251 32.500 0.134 0.000 0.713 76 K HN 0.367 nan 8.250 nan 0.000 0.439 77 S N 0.037 115.814 115.700 0.129 0.000 2.399 77 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 77 S C 1.550 176.191 174.600 0.068 0.000 1.022 77 S CA 1.119 59.373 58.200 0.090 0.000 0.983 77 S CB -0.460 62.784 63.200 0.074 0.000 0.803 77 S HN 0.410 nan 8.310 nan 0.000 0.480 78 Y N 1.064 121.310 120.300 -0.091 0.000 2.097 78 Y HA -0.213 4.337 4.550 -0.000 0.000 0.282 78 Y C 1.866 177.645 175.900 -0.202 0.000 1.152 78 Y CA 1.357 59.315 58.100 -0.238 0.000 1.136 78 Y CB -0.641 37.538 38.460 -0.468 0.000 0.975 78 Y HN 0.279 nan 8.280 nan 0.000 0.498 79 W N 0.716 122.037 121.300 0.035 0.000 2.388 79 W HA -0.113 4.547 4.660 -0.000 0.000 0.294 79 W C 2.418 178.900 176.519 -0.063 0.000 1.212 79 W CA 1.160 58.482 57.345 -0.039 0.000 1.271 79 W CB -0.192 29.322 29.460 0.088 0.000 1.126 79 W HN -0.090 nan 8.180 nan 0.000 0.535 80 K N 0.175 120.683 120.400 0.181 0.000 2.097 80 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 80 K C 2.213 178.831 176.600 0.030 0.000 1.049 80 K CA 1.424 57.770 56.287 0.100 0.000 0.933 80 K CB -0.524 32.025 32.500 0.082 0.000 0.717 80 K HN 0.115 nan 8.250 nan 0.000 0.442 81 A N 0.938 123.738 122.820 -0.033 0.000 2.067 81 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 81 A C 1.794 179.327 177.584 -0.084 0.000 1.158 81 A CA 1.033 53.030 52.037 -0.066 0.000 0.661 81 A CB -0.310 18.630 19.000 -0.100 0.000 0.801 81 A HN 0.176 nan 8.150 nan 0.000 0.452 82 L N -1.311 119.852 121.223 -0.100 0.000 2.607 82 L HA 0.235 4.575 4.340 -0.000 0.000 0.228 82 L C 1.509 178.398 176.870 0.032 0.000 1.123 82 L CA 0.418 55.223 54.840 -0.059 0.000 0.890 82 L CB -0.123 41.879 42.059 -0.096 0.000 1.103 82 L HN 0.518 nan 8.230 nan 0.000 0.468 83 G N 1.373 110.200 108.800 0.045 0.000 2.176 83 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 83 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 83 G C 0.031 174.979 174.900 0.080 0.000 1.024 83 G CA 0.060 45.193 45.100 0.055 0.000 0.755 83 G HN 0.331 nan 8.290 nan 0.000 0.507 84 I N 0.571 121.219 120.570 0.131 0.000 2.433 84 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 84 I C 0.582 176.767 176.117 0.114 0.000 1.001 84 I CA -0.772 60.601 61.300 0.122 0.000 1.119 84 I CB 2.059 40.162 38.000 0.171 0.000 1.289 84 I HN 0.103 nan 8.210 nan 0.000 0.438 85 S N 7.804 123.545 115.700 0.069 0.000 2.430 85 S HA 0.363 4.833 4.470 -0.000 0.000 0.282 85 S C -2.192 172.431 174.600 0.038 0.000 1.186 85 S CA -1.048 57.199 58.200 0.078 0.000 1.060 85 S CB 0.167 63.428 63.200 0.102 0.000 0.966 85 S HN 0.356 nan 8.310 nan 0.000 0.501 86 P HA 0.322 nan 4.420 nan 0.000 0.285 86 P C 0.152 177.282 177.300 -0.284 0.000 1.280 86 P CA -0.735 62.278 63.100 -0.145 0.000 0.862 86 P CB 0.885 32.650 31.700 0.110 0.000 1.153 87 F N 0.792 120.308 119.950 -0.724 0.000 2.188 87 F HA 0.130 4.657 4.527 -0.000 0.000 0.289 87 F C 0.855 176.362 175.800 -0.488 0.000 1.082 87 F CA 0.879 58.360 58.000 -0.865 0.000 1.282 87 F CB -0.620 37.578 39.000 -1.337 0.000 1.060 87 F HN 0.287 nan 8.300 nan 0.000 0.493 88 H N 0.643 119.634 119.070 -0.132 0.000 2.551 88 H HA 0.160 4.716 4.556 -0.000 0.000 0.358 88 H C 1.247 176.480 175.328 -0.160 0.000 1.151 88 H CA -0.037 55.916 56.048 -0.158 0.000 1.374 88 H CB 0.667 30.499 29.762 0.117 0.000 1.473 88 H HN 0.069 nan 8.280 nan 0.000 0.574 89 E N 1.396 121.510 120.200 -0.143 0.000 2.072 89 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 89 E C 0.365 176.943 176.600 -0.038 0.000 0.985 89 E CA 1.237 57.546 56.400 -0.151 0.000 0.801 89 E CB 0.122 29.642 29.700 -0.299 0.000 0.750 89 E HN 0.771 nan 8.360 nan 0.000 0.452 90 H N -3.257 115.848 119.070 0.059 0.000 2.917 90 H HA 0.651 5.206 4.556 -0.000 0.000 0.299 90 H C -1.276 173.988 175.328 -0.106 0.000 1.418 90 H CA -0.806 55.237 56.048 -0.008 0.000 1.138 90 H CB 0.887 30.636 29.762 -0.021 0.000 1.830 90 H HN -0.032 nan 8.280 nan 0.000 0.514 91 A N 0.955 123.722 122.820 -0.088 0.000 2.312 91 A HA 0.518 4.838 4.320 -0.000 0.000 0.326 91 A C -0.534 177.010 177.584 -0.066 0.000 1.172 91 A CA -0.701 51.074 52.037 -0.438 0.000 0.821 91 A CB 0.793 19.160 19.000 -1.055 0.000 1.166 91 A HN 0.637 nan 8.150 nan 0.000 0.493 92 E N 0.948 121.178 120.200 0.049 0.000 2.234 92 E HA 0.547 4.897 4.350 -0.000 0.000 0.266 92 E C -1.522 175.140 176.600 0.104 0.000 0.877 92 E CA -0.840 55.609 56.400 0.082 0.000 0.758 92 E CB 2.403 32.170 29.700 0.113 0.000 1.170 92 E HN 0.281 nan 8.360 nan 0.000 0.415 93 V N 2.876 122.848 119.914 0.098 0.000 2.444 93 V HA 0.331 4.451 4.120 -0.000 0.000 0.294 93 V C -0.607 175.626 176.094 0.231 0.000 1.022 93 V CA -0.797 61.606 62.300 0.172 0.000 0.850 93 V CB 1.712 33.635 31.823 0.167 0.000 0.992 93 V HN 0.463 nan 8.190 nan 0.000 0.426 94 V N 6.597 126.657 119.914 0.244 0.000 2.487 94 V HA 0.736 4.856 4.120 -0.000 0.000 0.298 94 V C -0.611 175.690 176.094 0.344 0.000 1.028 94 V CA -0.539 61.891 62.300 0.217 0.000 0.860 94 V CB 1.349 33.262 31.823 0.151 0.000 0.991 94 V HN 0.834 nan 8.190 nan 0.000 0.427 95 F N 1.162 121.208 119.950 0.159 0.000 2.668 95 F HA 0.762 5.289 4.527 -0.000 0.000 0.309 95 F C -0.521 175.371 175.800 0.154 0.000 1.117 95 F CA -0.825 57.261 58.000 0.143 0.000 0.951 95 F CB 1.484 40.562 39.000 0.130 0.000 1.323 95 F HN 0.232 nan 8.300 nan 0.000 0.451 96 T N 2.237 116.934 114.554 0.238 0.000 2.799 96 T HA 0.686 5.036 4.350 -0.000 0.000 0.286 96 T C -0.083 174.756 174.700 0.232 0.000 0.973 96 T CA -0.185 61.980 62.100 0.110 0.000 1.035 96 T CB 1.134 70.055 68.868 0.090 0.000 0.932 96 T HN 0.902 nan 8.240 nan 0.000 0.469 97 A N 4.008 126.862 122.820 0.056 0.000 2.320 97 A HA 0.568 4.888 4.320 -0.000 0.000 0.287 97 A C 0.383 177.990 177.584 0.038 0.000 1.181 97 A CA -0.699 51.317 52.037 -0.035 0.000 0.831 97 A CB 0.223 18.883 19.000 -0.567 0.000 1.102 97 A HN 0.712 nan 8.150 nan 0.000 0.513 98 N N 1.425 120.242 118.700 0.194 0.000 2.284 98 N HA 0.323 5.063 4.740 -0.000 0.000 0.300 98 N C -1.574 174.023 175.510 0.146 0.000 1.047 98 N CA -0.702 52.429 53.050 0.136 0.000 0.821 98 N CB 1.988 40.558 38.487 0.138 0.000 1.337 98 N HN 0.646 nan 8.380 nan 0.000 0.482 99 D N 0.642 121.092 120.400 0.082 0.000 2.713 99 D HA 0.096 4.736 4.640 -0.000 0.000 0.229 99 D C 0.036 176.374 176.300 0.063 0.000 1.136 99 D CA 0.060 54.105 54.000 0.076 0.000 1.010 99 D CB -0.452 40.377 40.800 0.048 0.000 1.084 99 D HN 0.528 nan 8.370 nan 0.000 0.495 100 S N -0.025 115.716 115.700 0.069 0.000 3.681 100 S HA 0.552 5.022 4.470 -0.000 0.000 0.203 100 S C 0.994 175.613 174.600 0.032 0.000 1.408 100 S CA -0.365 57.861 58.200 0.044 0.000 0.942 100 S CB 0.435 63.659 63.200 0.041 0.000 1.437 100 S HN 0.455 nan 8.310 nan 0.000 0.482 101 G N 2.832 111.652 108.800 0.034 0.000 2.750 101 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.228 101 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.228 101 G C -3.048 171.873 174.900 0.035 0.000 1.367 101 G CA -1.055 44.062 45.100 0.028 0.000 0.871 101 G HN 0.573 nan 8.290 nan 0.000 0.560 102 P HA 0.577 nan 4.420 nan 0.000 0.276 102 P C -0.275 177.033 177.300 0.012 0.000 1.243 102 P CA -0.228 62.892 63.100 0.033 0.000 0.768 102 P CB 0.908 32.622 31.700 0.023 0.000 0.856 103 R N 0.760 121.278 120.500 0.029 0.000 2.584 103 R HA 0.722 5.061 4.340 -0.000 0.000 0.276 103 R C -0.665 175.630 176.300 -0.008 0.000 1.046 103 R CA -0.940 55.128 56.100 -0.054 0.000 0.906 103 R CB 2.199 32.406 30.300 -0.156 0.000 1.215 103 R HN 0.432 nan 8.270 nan 0.000 0.449 104 R N 1.510 121.957 120.500 -0.087 0.000 2.514 104 R HA 0.628 4.968 4.340 -0.000 0.000 0.301 104 R C -1.396 174.827 176.300 -0.128 0.000 0.962 104 R CA -0.623 55.472 56.100 -0.009 0.000 0.882 104 R CB 0.990 31.285 30.300 -0.008 0.000 1.143 104 R HN 0.736 nan 8.270 nan 0.000 0.452 105 Y N 1.174 121.451 120.300 -0.037 0.000 2.328 105 Y HA 0.427 4.977 4.550 -0.000 0.000 0.337 105 Y C 0.538 176.350 175.900 -0.147 0.000 0.966 105 Y CA -0.450 57.593 58.100 -0.095 0.000 1.136 105 Y CB 2.550 40.956 38.460 -0.091 0.000 1.170 105 Y HN 0.624 nan 8.280 nan 0.000 0.470 106 T N 5.505 120.039 114.554 -0.033 0.000 2.772 106 T HA 0.448 4.797 4.350 -0.000 0.000 0.288 106 T C -0.394 174.251 174.700 -0.092 0.000 0.994 106 T CA -0.501 61.555 62.100 -0.073 0.000 0.951 106 T CB 0.282 69.106 68.868 -0.073 0.000 0.933 106 T HN 0.232 nan 8.240 nan 0.000 0.447 107 I N 3.625 124.130 120.570 -0.110 0.000 2.312 107 I HA 0.552 4.722 4.170 -0.000 0.000 0.290 107 I C 0.498 176.565 176.117 -0.083 0.000 1.008 107 I CA -1.023 60.211 61.300 -0.109 0.000 1.226 107 I CB 0.331 38.266 38.000 -0.109 0.000 1.371 107 I HN 0.640 nan 8.210 nan 0.000 0.468 108 A N 5.567 128.350 122.820 -0.061 0.000 2.340 108 A HA 0.962 5.282 4.320 -0.000 0.000 0.331 108 A C -0.462 177.108 177.584 -0.023 0.000 1.140 108 A CA -0.503 51.504 52.037 -0.049 0.000 0.801 108 A CB 1.566 20.543 19.000 -0.039 0.000 1.234 108 A HN 0.800 nan 8.150 nan 0.000 0.469 109 A N 0.935 123.738 122.820 -0.029 0.000 2.422 109 A HA 0.658 4.978 4.320 -0.000 0.000 0.302 109 A C -1.493 176.096 177.584 0.010 0.000 1.041 109 A CA -0.407 51.633 52.037 0.005 0.000 0.708 109 A CB 1.304 20.277 19.000 -0.046 0.000 1.257 109 A HN 1.670 nan 8.150 nan 0.000 0.414 110 L N 3.092 124.359 121.223 0.074 0.000 2.319 110 L HA 0.674 5.014 4.340 -0.000 0.000 0.281 110 L C -1.286 175.686 176.870 0.170 0.000 1.005 110 L CA -0.257 54.636 54.840 0.089 0.000 0.828 110 L CB 0.799 42.910 42.059 0.087 0.000 1.227 110 L HN 0.606 nan 8.230 nan 0.000 0.415 111 L N 4.447 125.782 121.223 0.187 0.000 2.309 111 L HA 0.681 5.021 4.340 -0.000 0.000 0.282 111 L C 0.026 177.237 176.870 0.569 0.000 1.036 111 L CA -0.341 54.719 54.840 0.368 0.000 0.806 111 L CB 1.613 43.839 42.059 0.279 0.000 1.220 111 L HN 0.643 nan 8.230 nan 0.000 0.429 112 S N 2.004 118.016 115.700 0.520 0.000 2.634 112 S HA 0.458 4.928 4.470 -0.000 0.000 0.296 112 S C -2.058 172.521 174.600 -0.034 0.000 1.104 112 S CA -1.042 57.323 58.200 0.275 0.000 0.920 112 S CB 2.308 65.599 63.200 0.150 0.000 1.111 112 S HN 0.359 nan 8.310 nan 0.000 0.493 113 P HA -0.051 nan 4.420 nan 0.000 0.216 113 P C 0.103 177.334 177.300 -0.115 0.000 1.150 113 P CA 1.356 64.021 63.100 -0.726 0.000 0.837 113 P CB 0.052 31.434 31.700 -0.531 0.000 0.786 114 Y N -1.876 118.378 120.300 -0.076 0.000 2.584 114 Y HA 0.452 5.002 4.550 -0.000 0.000 0.254 114 Y C 0.717 176.690 175.900 0.121 0.000 1.177 114 Y CA -0.104 57.991 58.100 -0.009 0.000 1.216 114 Y CB 0.532 38.893 38.460 -0.164 0.000 1.172 114 Y HN -0.161 nan 8.280 nan 0.000 0.529 115 S N -0.055 115.848 115.700 0.339 0.000 2.547 115 S HA 0.657 5.127 4.470 -0.000 0.000 0.270 115 S C -1.836 172.948 174.600 0.307 0.000 1.150 115 S CA -0.505 57.849 58.200 0.257 0.000 0.850 115 S CB 0.799 64.069 63.200 0.116 0.000 1.118 115 S HN 0.176 nan 8.310 nan 0.000 0.461 116 Y N 0.015 120.361 120.300 0.078 0.000 2.571 116 Y HA 0.812 5.362 4.550 -0.000 0.000 0.341 116 Y C -0.638 175.279 175.900 0.028 0.000 1.076 116 Y CA -0.901 57.230 58.100 0.052 0.000 1.029 116 Y CB 0.992 39.458 38.460 0.009 0.000 1.308 116 Y HN 0.644 nan 8.280 nan 0.000 0.461 117 S N 0.840 116.655 115.700 0.191 0.000 2.537 117 S HA 0.829 5.298 4.470 -0.000 0.000 0.301 117 S C -0.769 173.943 174.600 0.186 0.000 1.092 117 S CA -0.616 57.649 58.200 0.109 0.000 1.048 117 S CB 1.996 65.234 63.200 0.063 0.000 1.053 117 S HN 1.017 nan 8.310 nan 0.000 0.501 118 T N 0.540 115.178 114.554 0.141 0.000 2.916 118 T HA 0.700 5.050 4.350 -0.000 0.000 0.305 118 T C -1.098 173.637 174.700 0.058 0.000 1.119 118 T CA -0.267 61.903 62.100 0.117 0.000 1.008 118 T CB 1.953 70.923 68.868 0.171 0.000 1.129 118 T HN 0.902 nan 8.240 nan 0.000 0.480 119 T N 1.475 116.044 114.554 0.025 0.000 2.864 119 T HA 0.786 5.136 4.350 -0.000 0.000 0.299 119 T C -1.590 173.093 174.700 -0.029 0.000 1.166 119 T CA -0.250 61.852 62.100 0.002 0.000 1.007 119 T CB 1.389 70.257 68.868 -0.000 0.000 1.219 119 T HN 0.970 nan 8.240 nan 0.000 0.506 120 A N 2.012 124.807 122.820 -0.043 0.000 2.331 120 A HA 0.757 5.077 4.320 -0.000 0.000 0.320 120 A C -0.987 176.556 177.584 -0.068 0.000 1.138 120 A CA -0.532 51.459 52.037 -0.078 0.000 0.790 120 A CB 1.233 20.174 19.000 -0.098 0.000 1.206 120 A HN 0.718 nan 8.150 nan 0.000 0.470 121 V N 3.259 123.126 119.914 -0.079 0.000 2.334 121 V HA 0.415 4.535 4.120 -0.000 0.000 0.281 121 V C -0.484 175.536 176.094 -0.124 0.000 1.016 121 V CA -0.462 61.789 62.300 -0.081 0.000 0.832 121 V CB 1.212 32.998 31.823 -0.062 0.000 0.999 121 V HN 0.612 nan 8.190 nan 0.000 0.439 122 V N 4.815 124.634 119.914 -0.158 0.000 2.378 122 V HA 0.701 4.821 4.120 -0.000 0.000 0.288 122 V C 0.281 176.258 176.094 -0.195 0.000 1.016 122 V CA -0.241 61.894 62.300 -0.275 0.000 0.840 122 V CB 1.677 33.270 31.823 -0.383 0.000 0.994 122 V HN 1.014 nan 8.190 nan 0.000 0.431 123 T N 0.805 115.255 114.554 -0.174 0.000 2.887 123 T HA 0.576 4.926 4.350 -0.000 0.000 0.292 123 T C -0.436 174.211 174.700 -0.088 0.000 1.087 123 T CA -0.660 61.377 62.100 -0.105 0.000 1.009 123 T CB 2.230 71.056 68.868 -0.069 0.000 1.203 123 T HN 0.530 nan 8.240 nan 0.000 0.518 124 N N 0.000 118.667 118.700 -0.055 0.000 1.763 124 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 124 N CA 0.000 53.031 53.050 -0.033 0.000 0.885 124 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667