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 3nee_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 0.000 174.984 174.990 -0.010 0.000 1.270 10 C CA 0.000 59.019 59.018 0.002 0.000 1.963 10 C CB 0.000 27.731 27.740 -0.015 0.000 2.134 11 P HA 0.148 nan 4.420 nan 0.000 0.233 11 P C -0.124 177.137 177.300 -0.065 0.000 1.167 11 P CA 0.792 63.902 63.100 0.016 0.000 0.770 11 P CB 0.246 32.027 31.700 0.136 0.000 0.837 12 L N -0.243 120.847 121.223 -0.222 0.000 2.439 12 L HA 0.606 4.949 4.340 0.004 0.000 0.270 12 L C -1.062 175.696 176.870 -0.186 0.000 0.972 12 L CA -0.715 53.978 54.840 -0.246 0.000 0.836 12 L CB 2.084 43.813 42.059 -0.550 0.000 1.255 12 L HN -0.239 nan 8.230 nan 0.000 0.404 13 M N 5.083 124.591 119.600 -0.155 0.000 2.518 13 M HA 0.662 5.144 4.480 0.004 0.000 0.300 13 M C -1.925 174.249 176.300 -0.210 0.000 1.175 13 M CA -0.637 54.524 55.300 -0.233 0.000 0.890 13 M CB 2.341 34.785 32.600 -0.260 0.000 1.710 13 M HN 0.372 nan 8.290 nan 0.000 0.453 14 V N 3.658 123.421 119.914 -0.251 0.000 2.540 14 V HA 0.555 4.678 4.120 0.004 0.000 0.302 14 V C -0.884 175.088 176.094 -0.202 0.000 1.035 14 V CA -0.772 61.411 62.300 -0.194 0.000 0.873 14 V CB 2.064 33.781 31.823 -0.177 0.000 0.992 14 V HN 0.851 nan 8.190 nan 0.000 0.428 15 K N 3.713 124.021 120.400 -0.153 0.000 2.426 15 K HA 0.767 5.090 4.320 0.004 0.000 0.254 15 K C -1.712 174.819 176.600 -0.115 0.000 0.936 15 K CA -0.377 55.831 56.287 -0.131 0.000 0.801 15 K CB 2.023 34.462 32.500 -0.102 0.000 1.139 15 K HN 0.432 nan 8.250 nan 0.000 0.424 16 V N 5.724 125.559 119.914 -0.131 0.000 2.531 16 V HA 0.520 4.643 4.120 0.004 0.000 0.301 16 V C -0.611 175.397 176.094 -0.144 0.000 1.034 16 V CA -0.842 61.366 62.300 -0.154 0.000 0.865 16 V CB 1.332 33.015 31.823 -0.233 0.000 0.995 16 V HN 0.693 nan 8.190 nan 0.000 0.424 17 L N 3.064 124.226 121.223 -0.102 0.000 2.333 17 L HA 0.679 5.021 4.340 0.004 0.000 0.269 17 L C -0.758 176.086 176.870 -0.043 0.000 1.010 17 L CA -0.602 54.202 54.840 -0.060 0.000 0.818 17 L CB 2.204 44.258 42.059 -0.008 0.000 1.306 17 L HN 0.570 nan 8.230 nan 0.000 0.430 18 D N 0.969 121.375 120.400 0.010 0.000 2.414 18 D HA 0.381 5.023 4.640 0.004 0.000 0.232 18 D C 0.295 176.710 176.300 0.192 0.000 1.070 18 D CA -0.404 53.669 54.000 0.122 0.000 0.839 18 D CB 2.231 43.115 40.800 0.140 0.000 1.079 18 D HN 0.592 nan 8.370 nan 0.000 0.521 19 A N 3.233 126.208 122.820 0.259 0.000 2.208 19 A HA 0.071 4.393 4.320 0.004 0.000 0.209 19 A C 1.760 179.465 177.584 0.202 0.000 1.161 19 A CA 0.400 52.555 52.037 0.198 0.000 0.782 19 A CB 0.181 19.288 19.000 0.178 0.000 0.816 19 A HN 0.470 nan 8.150 nan 0.000 0.477 20 V N -0.547 119.545 119.914 0.296 0.000 2.492 20 V HA -0.062 4.061 4.120 0.004 0.000 0.241 20 V C 2.368 178.575 176.094 0.189 0.000 1.041 20 V CA 1.586 64.030 62.300 0.240 0.000 1.057 20 V CB -0.497 31.524 31.823 0.330 0.000 0.711 20 V HN 0.508 nan 8.190 nan 0.000 0.468 21 R N 0.117 120.742 120.500 0.208 0.000 2.254 21 R HA 0.264 4.606 4.340 0.004 0.000 0.195 21 R C 1.366 177.729 176.300 0.105 0.000 0.957 21 R CA 0.655 56.841 56.100 0.142 0.000 1.024 21 R CB 0.194 30.579 30.300 0.142 0.000 0.952 21 R HN 0.538 nan 8.270 nan 0.000 0.484 22 G N 2.045 110.910 108.800 0.109 0.000 2.298 22 G HA2 -0.272 3.690 3.960 0.004 0.000 0.287 22 G HA3 -0.272 3.690 3.960 0.004 0.000 0.287 22 G C -0.197 174.740 174.900 0.061 0.000 1.075 22 G CA 0.495 45.641 45.100 0.077 0.000 0.960 22 G HN 0.445 nan 8.290 nan 0.000 0.502 23 S N -1.263 114.476 115.700 0.065 0.000 2.607 23 S HA 0.892 5.365 4.470 0.004 0.000 0.273 23 S C -2.903 171.712 174.600 0.025 0.000 1.148 23 S CA -1.156 57.072 58.200 0.046 0.000 0.833 23 S CB 3.143 66.379 63.200 0.059 0.000 1.130 23 S HN 0.258 nan 8.310 nan 0.000 0.470 24 P HA 0.268 nan 4.420 nan 0.000 0.267 24 P C -0.728 176.545 177.300 -0.046 0.000 1.200 24 P CA 0.014 63.097 63.100 -0.028 0.000 0.772 24 P CB 0.142 31.829 31.700 -0.023 0.000 0.855 25 A N 4.262 126.989 122.820 -0.155 0.000 2.316 25 A HA 0.442 4.764 4.320 0.004 0.000 0.311 25 A C 0.353 177.812 177.584 -0.209 0.000 1.339 25 A CA -0.609 51.232 52.037 -0.325 0.000 0.960 25 A CB -0.686 17.831 19.000 -0.806 0.000 1.152 25 A HN 0.446 nan 8.150 nan 0.000 0.547 26 I N 2.015 122.586 120.570 0.002 0.000 2.428 26 I HA 0.222 4.394 4.170 0.004 0.000 0.296 26 I C 0.866 177.014 176.117 0.051 0.000 0.985 26 I CA -0.411 60.899 61.300 0.016 0.000 1.260 26 I CB 1.117 39.140 38.000 0.039 0.000 1.389 26 I HN 0.831 nan 8.210 nan 0.000 0.484 27 N N 3.098 121.796 118.700 -0.003 0.000 2.754 27 N HA -0.154 4.588 4.740 0.004 0.000 0.248 27 N C -1.049 174.464 175.510 0.005 0.000 1.093 27 N CA 0.329 53.380 53.050 0.001 0.000 0.699 27 N CB -0.820 37.678 38.487 0.019 0.000 1.016 27 N HN 0.322 nan 8.380 nan 0.000 0.552 28 V N 0.516 120.395 119.914 -0.058 0.000 2.461 28 V HA 0.667 4.789 4.120 0.004 0.000 0.275 28 V C 1.117 177.155 176.094 -0.093 0.000 1.047 28 V CA -0.353 61.891 62.300 -0.093 0.000 0.955 28 V CB 1.118 32.790 31.823 -0.252 0.000 0.988 28 V HN 0.442 nan 8.190 nan 0.000 0.471 29 A N 5.376 128.163 122.820 -0.055 0.000 2.401 29 A HA 0.638 4.960 4.320 0.004 0.000 0.259 29 A C -0.382 177.151 177.584 -0.086 0.000 1.103 29 A CA -0.202 51.792 52.037 -0.072 0.000 0.789 29 A CB 0.471 19.479 19.000 0.014 0.000 1.035 29 A HN 0.721 nan 8.150 nan 0.000 0.491 30 V N 4.461 124.257 119.914 -0.196 0.000 2.577 30 V HA 0.380 4.503 4.120 0.004 0.000 0.303 30 V C -0.572 175.299 176.094 -0.371 0.000 1.042 30 V CA -0.593 61.593 62.300 -0.190 0.000 0.872 30 V CB 1.627 33.332 31.823 -0.198 0.000 0.998 30 V HN 0.968 nan 8.190 nan 0.000 0.423 31 H N 2.703 121.637 119.070 -0.227 0.000 2.495 31 H HA 0.672 5.230 4.556 0.004 0.000 0.348 31 H C -1.115 173.889 175.328 -0.539 0.000 1.113 31 H CA -0.508 55.288 56.048 -0.421 0.000 1.195 31 H CB 2.641 32.151 29.762 -0.420 0.000 1.521 31 H HN 0.412 nan 8.280 nan 0.000 0.509 32 V N 4.395 123.909 119.914 -0.666 0.000 2.513 32 V HA 0.370 4.493 4.120 0.004 0.000 0.299 32 V C -0.589 175.003 176.094 -0.836 0.000 1.035 32 V CA -0.619 61.319 62.300 -0.603 0.000 0.889 32 V CB 1.165 32.604 31.823 -0.641 0.000 0.988 32 V HN 0.495 nan 8.190 nan 0.000 0.440 33 F N 2.503 122.455 119.950 0.003 0.000 2.577 33 F HA 0.740 5.269 4.527 0.004 0.000 0.318 33 F C 0.075 176.259 175.800 0.639 0.000 1.065 33 F CA -0.819 57.362 58.000 0.301 0.000 0.929 33 F CB 2.080 41.193 39.000 0.188 0.000 1.237 33 F HN 0.330 nan 8.300 nan 0.000 0.468 34 R N 1.637 122.621 120.500 0.807 0.000 2.562 34 R HA 0.418 4.760 4.340 0.004 0.000 0.298 34 R C -0.994 175.405 176.300 0.165 0.000 0.961 34 R CA -0.922 55.321 56.100 0.239 0.000 0.881 34 R CB 1.523 31.677 30.300 -0.243 0.000 1.159 34 R HN 0.693 nan 8.270 nan 0.000 0.450 35 K N 2.676 122.989 120.400 -0.144 0.000 2.383 35 K HA 0.252 4.575 4.320 0.004 0.000 0.286 35 K C -0.591 175.806 176.600 -0.339 0.000 1.051 35 K CA -0.068 55.898 56.287 -0.535 0.000 0.974 35 K CB 0.961 32.992 32.500 -0.781 0.000 0.968 35 K HN 0.669 nan 8.250 nan 0.000 0.475 36 A N 3.381 126.029 122.820 -0.286 0.000 2.259 36 A HA 0.440 4.762 4.320 0.004 0.000 0.278 36 A C 1.124 178.588 177.584 -0.199 0.000 1.107 36 A CA 0.325 52.248 52.037 -0.189 0.000 0.828 36 A CB 0.520 19.446 19.000 -0.122 0.000 1.111 36 A HN 0.930 nan 8.150 nan 0.000 0.498 37 A N 0.033 122.767 122.820 -0.143 0.000 1.972 37 A HA -0.128 4.194 4.320 0.004 0.000 0.219 37 A C 1.289 178.798 177.584 -0.125 0.000 1.169 37 A CA 2.076 54.037 52.037 -0.126 0.000 0.635 37 A CB -0.704 18.241 19.000 -0.092 0.000 0.810 37 A HN 0.874 nan 8.150 nan 0.000 0.446 38 D N -2.032 118.295 120.400 -0.122 0.000 2.336 38 D HA 0.080 4.722 4.640 0.004 0.000 0.229 38 D C -0.188 176.022 176.300 -0.151 0.000 1.061 38 D CA 0.616 54.548 54.000 -0.113 0.000 0.875 38 D CB -0.230 40.520 40.800 -0.083 0.000 0.904 38 D HN 0.317 nan 8.370 nan 0.000 0.525 39 D N -0.742 119.527 120.400 -0.219 0.000 3.006 39 D HA -0.154 4.488 4.640 0.004 0.000 0.205 39 D C -0.042 176.015 176.300 -0.405 0.000 1.075 39 D CA 1.453 55.265 54.000 -0.312 0.000 1.000 39 D CB -1.931 38.736 40.800 -0.223 0.000 1.097 39 D HN 0.582 nan 8.370 nan 0.000 0.426 40 T N -2.897 111.473 114.554 -0.307 0.000 2.882 40 T HA 0.432 4.784 4.350 0.004 0.000 0.287 40 T C 0.219 174.709 174.700 -0.349 0.000 1.014 40 T CA -0.538 61.402 62.100 -0.266 0.000 1.049 40 T CB 0.998 69.808 68.868 -0.096 0.000 1.001 40 T HN 0.169 nan 8.240 nan 0.000 0.525 41 W N 1.224 122.489 121.300 -0.058 0.000 2.332 41 W HA 0.388 5.050 4.660 0.003 0.000 0.306 41 W C 0.414 177.002 176.519 0.115 0.000 1.149 41 W CA -0.745 56.585 57.345 -0.025 0.000 1.271 41 W CB 0.643 29.959 29.460 -0.240 0.000 1.243 41 W HN 0.626 nan 8.180 nan 0.000 0.459 42 E N 5.025 125.484 120.200 0.431 0.000 2.174 42 E HA 0.214 4.567 4.350 0.004 0.000 0.282 42 E C -2.170 174.759 176.600 0.549 0.000 0.992 42 E CA -1.999 54.629 56.400 0.380 0.000 0.803 42 E CB 1.056 30.884 29.700 0.212 0.000 1.090 42 E HN -0.060 nan 8.360 nan 0.000 0.396 43 P HA -0.063 nan 4.420 nan 0.000 0.266 43 P C -0.394 177.037 177.300 0.218 0.000 1.195 43 P CA 0.401 63.601 63.100 0.167 0.000 0.768 43 P CB 0.172 31.942 31.700 0.116 0.000 0.838 44 F N 0.769 120.682 119.950 -0.061 0.000 2.995 44 F HA 0.713 5.243 4.527 0.004 0.000 0.382 44 F C -0.327 175.451 175.800 -0.037 0.000 1.019 44 F CA -0.310 57.691 58.000 0.002 0.000 1.078 44 F CB 0.184 39.235 39.000 0.085 0.000 1.192 44 F HN 0.345 nan 8.300 nan 0.000 0.553 45 A N 0.776 123.181 122.820 -0.692 0.000 2.606 45 A HA 0.845 5.167 4.320 0.004 0.000 0.293 45 A C -0.742 176.553 177.584 -0.482 0.000 1.082 45 A CA -0.002 51.759 52.037 -0.459 0.000 0.685 45 A CB 1.046 19.782 19.000 -0.441 0.000 1.284 45 A HN 0.860 nan 8.150 nan 0.000 0.408 46 S N -0.747 114.726 115.700 -0.378 0.000 2.615 46 S HA 0.971 5.444 4.470 0.004 0.000 0.269 46 S C -0.226 174.167 174.600 -0.345 0.000 1.161 46 S CA -0.099 57.816 58.200 -0.475 0.000 0.817 46 S CB 1.132 63.895 63.200 -0.728 0.000 1.131 46 S HN 2.614 nan 8.310 nan 0.000 0.467 47 G N 0.061 108.649 108.800 -0.354 0.000 2.430 47 G HA2 0.582 4.545 3.960 0.004 0.000 0.300 47 G HA3 0.582 4.545 3.960 0.004 0.000 0.300 47 G C -2.354 172.421 174.900 -0.209 0.000 1.330 47 G CA -0.936 44.025 45.100 -0.231 0.000 0.813 47 G HN 0.732 nan 8.290 nan 0.000 0.487 48 K N 0.438 120.753 120.400 -0.142 0.000 2.316 48 K HA 0.610 4.932 4.320 0.004 0.000 0.251 48 K C 0.136 176.676 176.600 -0.101 0.000 0.934 48 K CA -0.662 55.556 56.287 -0.114 0.000 0.802 48 K CB 2.007 34.461 32.500 -0.077 0.000 1.171 48 K HN 0.771 nan 8.250 nan 0.000 0.426 49 T N -0.787 113.703 114.554 -0.107 0.000 2.932 49 T HA 0.056 4.408 4.350 0.004 0.000 0.312 49 T C 0.783 175.446 174.700 -0.061 0.000 1.071 49 T CA -0.719 61.322 62.100 -0.099 0.000 1.128 49 T CB 0.793 69.584 68.868 -0.129 0.000 0.984 49 T HN 0.591 nan 8.240 nan 0.000 0.549 50 S N 1.552 117.227 115.700 -0.041 0.000 2.640 50 S HA 0.184 4.657 4.470 0.004 0.000 0.262 50 S C 1.072 175.661 174.600 -0.017 0.000 1.232 50 S CA -0.682 57.507 58.200 -0.017 0.000 0.988 50 S CB 0.222 63.428 63.200 0.010 0.000 1.034 50 S HN 0.788 nan 8.310 nan 0.000 0.569 51 E N 0.427 120.623 120.200 -0.007 0.000 2.333 51 E HA -0.092 4.260 4.350 0.004 0.000 0.198 51 E C 1.447 178.045 176.600 -0.004 0.000 1.007 51 E CA 1.183 57.581 56.400 -0.004 0.000 0.845 51 E CB -0.186 29.513 29.700 -0.001 0.000 0.766 51 E HN 0.745 nan 8.360 nan 0.000 0.507 52 S N -1.267 114.431 115.700 -0.003 0.000 2.572 52 S HA 0.279 4.751 4.470 0.004 0.000 0.228 52 S C 1.367 175.955 174.600 -0.020 0.000 0.963 52 S CA 0.059 58.258 58.200 -0.002 0.000 0.939 52 S CB 0.722 63.931 63.200 0.014 0.000 0.804 52 S HN 0.292 nan 8.310 nan 0.000 0.480 53 G N 0.719 109.495 108.800 -0.040 0.000 2.153 53 G HA2 -0.244 3.718 3.960 0.004 0.000 0.252 53 G HA3 -0.244 3.718 3.960 0.004 0.000 0.252 53 G C -0.312 174.530 174.900 -0.096 0.000 0.994 53 G CA 0.276 45.328 45.100 -0.081 0.000 0.698 53 G HN 0.625 nan 8.290 nan 0.000 0.521 54 E N -1.043 119.115 120.200 -0.070 0.000 2.207 54 E HA 0.695 5.048 4.350 0.004 0.000 0.270 54 E C -0.811 175.709 176.600 -0.133 0.000 0.927 54 E CA -1.051 55.276 56.400 -0.122 0.000 0.799 54 E CB 2.147 31.824 29.700 -0.038 0.000 1.172 54 E HN 0.169 nan 8.360 nan 0.000 0.404 55 L N 3.340 124.407 121.223 -0.259 0.000 2.406 55 L HA 0.313 4.656 4.340 0.004 0.000 0.270 55 L C -1.311 175.370 176.870 -0.315 0.000 0.982 55 L CA -0.277 54.440 54.840 -0.204 0.000 0.843 55 L CB 0.766 42.714 42.059 -0.185 0.000 1.225 55 L HN 0.585 nan 8.230 nan 0.000 0.412 56 H N 3.086 122.102 119.070 -0.091 0.000 2.676 56 H HA 0.564 5.123 4.556 0.004 0.000 0.352 56 H C 0.679 175.953 175.328 -0.090 0.000 1.193 56 H CA -0.139 55.858 56.048 -0.085 0.000 1.243 56 H CB 1.957 31.680 29.762 -0.066 0.000 1.751 56 H HN 0.775 nan 8.280 nan 0.000 0.567 57 G N 0.810 109.642 108.800 0.053 0.000 2.160 57 G HA2 -0.268 3.695 3.960 0.004 0.000 0.251 57 G HA3 -0.268 3.695 3.960 0.004 0.000 0.251 57 G C 1.028 175.900 174.900 -0.046 0.000 1.008 57 G CA 0.589 45.689 45.100 0.001 0.000 0.724 57 G HN 0.527 nan 8.290 nan 0.000 0.514 58 L N -1.006 120.161 121.223 -0.093 0.000 2.093 58 L HA 0.181 4.524 4.340 0.004 0.000 0.208 58 L C 1.781 178.605 176.870 -0.076 0.000 1.085 58 L CA 1.984 56.745 54.840 -0.132 0.000 0.755 58 L CB -0.078 41.855 42.059 -0.209 0.000 0.904 58 L HN 0.462 nan 8.230 nan 0.000 0.435 59 T N -2.275 112.236 114.554 -0.072 0.000 2.681 59 T HA 0.469 4.822 4.350 0.004 0.000 0.296 59 T C -0.841 173.862 174.700 0.004 0.000 1.157 59 T CA -0.235 61.870 62.100 0.009 0.000 1.025 59 T CB 1.705 70.597 68.868 0.040 0.000 1.441 59 T HN 0.159 nan 8.240 nan 0.000 0.504 60 T N -0.835 113.757 114.554 0.064 0.000 2.916 60 T HA 0.535 4.888 4.350 0.004 0.000 0.292 60 T C 0.900 175.672 174.700 0.120 0.000 1.064 60 T CA -0.714 61.426 62.100 0.068 0.000 1.011 60 T CB 1.640 70.547 68.868 0.066 0.000 1.152 60 T HN 0.640 nan 8.240 nan 0.000 0.510 61 E N 0.437 120.702 120.200 0.110 0.000 2.097 61 E HA -0.226 4.127 4.350 0.004 0.000 0.196 61 E C 1.691 178.375 176.600 0.140 0.000 1.000 61 E CA 1.720 58.205 56.400 0.142 0.000 0.804 61 E CB -0.069 29.689 29.700 0.096 0.000 0.740 61 E HN 0.700 nan 8.360 nan 0.000 0.454 62 E N 0.668 120.929 120.200 0.101 0.000 2.072 62 E HA -0.174 4.179 4.350 0.004 0.000 0.191 62 E C 1.845 178.500 176.600 0.092 0.000 0.985 62 E CA 0.990 57.438 56.400 0.080 0.000 0.801 62 E CB -0.071 29.663 29.700 0.057 0.000 0.750 62 E HN 0.284 nan 8.360 nan 0.000 0.452 63 E N -0.618 119.653 120.200 0.118 0.000 2.158 63 E HA -0.098 4.255 4.350 0.004 0.000 0.191 63 E C -0.011 176.692 176.600 0.171 0.000 0.982 63 E CA 0.073 56.544 56.400 0.118 0.000 0.823 63 E CB 0.058 29.836 29.700 0.129 0.000 0.766 63 E HN 0.163 nan 8.360 nan 0.000 0.468 64 F N 3.260 123.229 119.950 0.032 0.000 2.640 64 F HA 0.154 4.684 4.527 0.004 0.000 0.354 64 F C -0.003 175.836 175.800 0.065 0.000 1.213 64 F CA -1.083 56.929 58.000 0.019 0.000 1.314 64 F CB -0.319 38.680 39.000 -0.001 0.000 1.679 64 F HN -0.212 nan 8.300 nan 0.000 0.622 65 V N 0.227 120.131 119.914 -0.016 0.000 3.264 65 V HA 0.314 4.436 4.120 0.004 0.000 0.304 65 V C 0.562 176.591 176.094 -0.109 0.000 1.086 65 V CA -1.156 61.110 62.300 -0.057 0.000 1.090 65 V CB 0.494 32.302 31.823 -0.025 0.000 1.112 65 V HN 0.433 nan 8.190 nan 0.000 0.472 66 E N 0.886 121.039 120.200 -0.078 0.000 2.467 66 E HA 0.431 4.784 4.350 0.004 0.000 0.264 66 E C 0.360 176.922 176.600 -0.064 0.000 1.020 66 E CA 1.084 57.450 56.400 -0.058 0.000 0.945 66 E CB 0.363 30.042 29.700 -0.036 0.000 0.942 66 E HN 1.225 nan 8.360 nan 0.000 0.449 67 G N 1.229 109.991 108.800 -0.064 0.000 2.320 67 G HA2 0.213 4.176 3.960 0.004 0.000 0.297 67 G HA3 0.213 4.176 3.960 0.004 0.000 0.297 67 G C -1.345 173.410 174.900 -0.241 0.000 1.344 67 G CA -1.084 43.880 45.100 -0.228 0.000 0.851 67 G HN 0.385 nan 8.290 nan 0.000 0.567 68 I N 0.682 121.052 120.570 -0.333 0.000 2.331 68 I HA 0.489 4.661 4.170 0.004 0.000 0.292 68 I C -0.793 175.164 176.117 -0.266 0.000 0.998 68 I CA -0.602 60.579 61.300 -0.198 0.000 1.267 68 I CB 1.196 39.147 38.000 -0.082 0.000 1.386 68 I HN 0.402 nan 8.210 nan 0.000 0.476 69 Y N 4.700 124.898 120.300 -0.170 0.000 2.524 69 Y HA 0.505 5.057 4.550 0.004 0.000 0.344 69 Y C -0.097 175.726 175.900 -0.128 0.000 1.012 69 Y CA -0.870 57.175 58.100 -0.091 0.000 1.068 69 Y CB 2.009 40.247 38.460 -0.371 0.000 1.249 69 Y HN 0.392 nan 8.280 nan 0.000 0.468 70 K N 1.741 122.198 120.400 0.096 0.000 2.426 70 K HA 0.707 5.030 4.320 0.004 0.000 0.254 70 K C -2.076 174.575 176.600 0.086 0.000 0.936 70 K CA -0.591 55.607 56.287 -0.148 0.000 0.801 70 K CB 1.338 33.290 32.500 -0.914 0.000 1.139 70 K HN 0.517 nan 8.250 nan 0.000 0.424 71 V N 4.398 124.376 119.914 0.107 0.000 2.347 71 V HA 0.244 4.366 4.120 0.004 0.000 0.280 71 V C -0.409 175.689 176.094 0.007 0.000 1.021 71 V CA -0.625 61.715 62.300 0.067 0.000 0.847 71 V CB 1.171 33.046 31.823 0.088 0.000 0.990 71 V HN 0.823 nan 8.190 nan 0.000 0.444 72 E N 6.201 126.410 120.200 0.015 0.000 2.113 72 E HA 0.503 4.856 4.350 0.004 0.000 0.273 72 E C -1.249 175.327 176.600 -0.039 0.000 0.924 72 E CA -0.613 55.755 56.400 -0.053 0.000 0.764 72 E CB 1.292 30.950 29.700 -0.071 0.000 1.104 72 E HN 0.668 nan 8.360 nan 0.000 0.406 73 I N 3.857 124.386 120.570 -0.068 0.000 2.339 73 I HA 0.105 4.277 4.170 0.004 0.000 0.290 73 I C -0.026 176.075 176.117 -0.027 0.000 0.994 73 I CA -0.757 60.498 61.300 -0.075 0.000 1.191 73 I CB 1.324 39.241 38.000 -0.138 0.000 1.343 73 I HN 0.513 nan 8.210 nan 0.000 0.458 74 D N 5.084 125.486 120.400 0.003 0.000 2.551 74 D HA 0.004 4.646 4.640 0.004 0.000 0.223 74 D C 1.483 177.804 176.300 0.035 0.000 1.144 74 D CA -0.050 53.983 54.000 0.055 0.000 1.025 74 D CB 0.565 41.409 40.800 0.073 0.000 1.085 74 D HN 0.675 nan 8.370 nan 0.000 0.506 75 T N -0.099 114.481 114.554 0.044 0.000 2.904 75 T HA -0.154 4.198 4.350 0.004 0.000 0.267 75 T C 1.798 176.614 174.700 0.193 0.000 1.059 75 T CA 0.790 62.926 62.100 0.060 0.000 1.137 75 T CB 0.009 68.954 68.868 0.129 0.000 0.879 75 T HN 0.276 nan 8.240 nan 0.000 0.467 76 K N 1.112 121.632 120.400 0.200 0.000 2.026 76 K HA -0.074 4.249 4.320 0.004 0.000 0.208 76 K C 2.528 179.225 176.600 0.161 0.000 1.048 76 K CA 1.515 57.928 56.287 0.209 0.000 0.929 76 K CB -0.339 32.230 32.500 0.115 0.000 0.713 76 K HN 0.337 nan 8.250 nan 0.000 0.439 77 S N -0.007 115.757 115.700 0.107 0.000 2.399 77 S HA -0.163 4.309 4.470 0.004 0.000 0.231 77 S C 1.549 176.179 174.600 0.049 0.000 1.022 77 S CA 1.155 59.397 58.200 0.071 0.000 0.983 77 S CB -0.430 62.805 63.200 0.057 0.000 0.803 77 S HN 0.427 nan 8.310 nan 0.000 0.480 78 Y N 0.840 121.071 120.300 -0.115 0.000 2.114 78 Y HA -0.163 4.389 4.550 0.004 0.000 0.284 78 Y C 1.837 177.594 175.900 -0.238 0.000 1.143 78 Y CA 1.285 59.230 58.100 -0.259 0.000 1.135 78 Y CB -0.559 37.620 38.460 -0.467 0.000 0.980 78 Y HN 0.270 nan 8.280 nan 0.000 0.499 79 W N 0.795 122.121 121.300 0.045 0.000 2.388 79 W HA -0.116 4.547 4.660 0.004 0.000 0.294 79 W C 2.392 178.867 176.519 -0.073 0.000 1.212 79 W CA 1.223 58.546 57.345 -0.036 0.000 1.271 79 W CB -0.205 29.297 29.460 0.070 0.000 1.126 79 W HN -0.093 nan 8.180 nan 0.000 0.535 80 K N 0.231 120.724 120.400 0.155 0.000 2.063 80 K HA -0.161 4.161 4.320 0.004 0.000 0.208 80 K C 2.241 178.846 176.600 0.008 0.000 1.048 80 K CA 1.525 57.858 56.287 0.076 0.000 0.928 80 K CB -0.565 31.971 32.500 0.060 0.000 0.713 80 K HN 0.120 nan 8.250 nan 0.000 0.442 81 A N 0.587 123.370 122.820 -0.062 0.000 2.019 81 A HA -0.106 4.217 4.320 0.004 0.000 0.219 81 A C 1.743 179.255 177.584 -0.120 0.000 1.164 81 A CA 1.252 53.228 52.037 -0.102 0.000 0.644 81 A CB -0.184 18.728 19.000 -0.146 0.000 0.805 81 A HN 0.108 nan 8.150 nan 0.000 0.449 82 L N -1.263 119.876 121.223 -0.140 0.000 2.567 82 L HA 0.275 4.617 4.340 0.004 0.000 0.225 82 L C 1.630 178.513 176.870 0.021 0.000 1.119 82 L CA 0.950 55.742 54.840 -0.078 0.000 0.871 82 L CB -0.517 41.494 42.059 -0.080 0.000 1.036 82 L HN 0.561 nan 8.230 nan 0.000 0.459 83 G N 0.412 109.234 108.800 0.036 0.000 2.198 83 G HA2 -0.278 3.684 3.960 0.004 0.000 0.257 83 G HA3 -0.278 3.684 3.960 0.004 0.000 0.257 83 G C 0.197 175.142 174.900 0.076 0.000 1.042 83 G CA 0.232 45.362 45.100 0.049 0.000 0.791 83 G HN 0.294 nan 8.290 nan 0.000 0.502 84 I N 0.805 121.450 120.570 0.126 0.000 2.436 84 I HA 0.319 4.492 4.170 0.004 0.000 0.289 84 I C 0.474 176.646 176.117 0.092 0.000 1.010 84 I CA -0.799 60.569 61.300 0.113 0.000 1.098 84 I CB 2.026 40.123 38.000 0.161 0.000 1.266 84 I HN 0.045 nan 8.210 nan 0.000 0.434 85 S N 8.004 123.732 115.700 0.047 0.000 2.498 85 S HA 0.220 4.692 4.470 0.004 0.000 0.281 85 S C -2.184 172.366 174.600 -0.082 0.000 1.265 85 S CA -0.636 57.579 58.200 0.026 0.000 1.071 85 S CB 0.124 63.364 63.200 0.067 0.000 0.894 85 S HN 0.412 nan 8.310 nan 0.000 0.491 86 P HA 0.382 nan 4.420 nan 0.000 0.287 86 P C 0.253 177.330 177.300 -0.372 0.000 1.290 86 P CA -0.802 62.140 63.100 -0.263 0.000 0.889 86 P CB 1.033 32.761 31.700 0.046 0.000 1.190 87 F N 0.994 120.520 119.950 -0.708 0.000 2.188 87 F HA 0.123 4.653 4.527 0.005 0.000 0.289 87 F C 0.867 176.426 175.800 -0.401 0.000 1.082 87 F CA 0.987 58.563 58.000 -0.707 0.000 1.282 87 F CB -0.682 37.745 39.000 -0.955 0.000 1.060 87 F HN 0.291 nan 8.300 nan 0.000 0.493 88 H N 0.628 119.618 119.070 -0.133 0.000 2.551 88 H HA 0.154 4.713 4.556 0.004 0.000 0.358 88 H C 1.243 176.450 175.328 -0.201 0.000 1.151 88 H CA -0.031 55.912 56.048 -0.175 0.000 1.374 88 H CB 0.683 30.523 29.762 0.131 0.000 1.473 88 H HN 0.073 nan 8.280 nan 0.000 0.574 89 E N 1.419 121.496 120.200 -0.206 0.000 2.106 89 E HA -0.075 4.277 4.350 0.004 0.000 0.192 89 E C 0.368 176.894 176.600 -0.124 0.000 0.984 89 E CA 1.196 57.463 56.400 -0.223 0.000 0.806 89 E CB 0.138 29.618 29.700 -0.367 0.000 0.750 89 E HN 0.768 nan 8.360 nan 0.000 0.458 90 H N -3.387 115.701 119.070 0.030 0.000 2.887 90 H HA 0.616 5.175 4.556 0.004 0.000 0.290 90 H C -1.402 173.811 175.328 -0.192 0.000 1.429 90 H CA -0.822 55.196 56.048 -0.049 0.000 1.137 90 H CB 0.837 30.565 29.762 -0.056 0.000 1.824 90 H HN -0.062 nan 8.280 nan 0.000 0.520 91 A N 1.202 123.933 122.820 -0.149 0.000 2.287 91 A HA 0.456 4.779 4.320 0.004 0.000 0.317 91 A C -0.416 177.079 177.584 -0.147 0.000 1.220 91 A CA -0.649 51.069 52.037 -0.531 0.000 0.835 91 A CB 0.863 19.246 19.000 -1.028 0.000 1.180 91 A HN 0.593 nan 8.150 nan 0.000 0.500 92 E N 0.755 120.953 120.200 -0.004 0.000 2.222 92 E HA 0.614 4.966 4.350 0.004 0.000 0.272 92 E C -1.244 175.382 176.600 0.043 0.000 0.982 92 E CA -0.823 55.581 56.400 0.007 0.000 0.842 92 E CB 2.352 32.066 29.700 0.024 0.000 1.144 92 E HN 0.337 nan 8.360 nan 0.000 0.397 93 V N 2.506 122.451 119.914 0.051 0.000 2.532 93 V HA 0.227 4.349 4.120 0.004 0.000 0.294 93 V C -0.906 175.316 176.094 0.213 0.000 1.036 93 V CA -0.778 61.602 62.300 0.133 0.000 0.876 93 V CB 1.653 33.548 31.823 0.120 0.000 1.012 93 V HN 0.383 nan 8.190 nan 0.000 0.432 94 V N 6.496 126.549 119.914 0.233 0.000 2.448 94 V HA 0.761 4.883 4.120 0.004 0.000 0.295 94 V C -0.574 175.739 176.094 0.364 0.000 1.025 94 V CA -0.549 61.892 62.300 0.236 0.000 0.859 94 V CB 1.454 33.372 31.823 0.159 0.000 0.988 94 V HN 0.815 nan 8.190 nan 0.000 0.431 95 F N 1.126 121.177 119.950 0.168 0.000 2.668 95 F HA 0.767 5.296 4.527 0.004 0.000 0.309 95 F C -0.446 175.453 175.800 0.164 0.000 1.117 95 F CA -0.873 57.211 58.000 0.141 0.000 0.951 95 F CB 1.425 40.477 39.000 0.087 0.000 1.323 95 F HN 0.241 nan 8.300 nan 0.000 0.451 96 T N 2.295 116.982 114.554 0.222 0.000 2.806 96 T HA 0.684 5.037 4.350 0.004 0.000 0.290 96 T C -0.067 174.762 174.700 0.215 0.000 0.966 96 T CA -0.161 62.011 62.100 0.121 0.000 1.060 96 T CB 1.060 69.992 68.868 0.107 0.000 0.927 96 T HN 0.905 nan 8.240 nan 0.000 0.485 97 A N 4.083 126.965 122.820 0.103 0.000 2.301 97 A HA 0.604 4.927 4.320 0.004 0.000 0.298 97 A C 0.202 177.844 177.584 0.097 0.000 1.185 97 A CA -0.653 51.418 52.037 0.057 0.000 0.830 97 A CB 0.293 19.060 19.000 -0.389 0.000 1.112 97 A HN 0.737 nan 8.150 nan 0.000 0.508 98 N N 1.669 120.502 118.700 0.221 0.000 2.430 98 N HA 0.154 4.896 4.740 0.004 0.000 0.290 98 N C -0.711 174.873 175.510 0.124 0.000 1.063 98 N CA -0.396 52.739 53.050 0.143 0.000 0.883 98 N CB 1.873 40.452 38.487 0.153 0.000 1.465 98 N HN 0.551 nan 8.380 nan 0.000 0.493 99 D N 0.914 121.356 120.400 0.070 0.000 2.178 99 D HA -0.089 4.553 4.640 0.004 0.000 0.201 99 D C 1.486 177.815 176.300 0.049 0.000 0.980 99 D CA 1.378 55.413 54.000 0.057 0.000 0.842 99 D CB 0.273 41.094 40.800 0.035 0.000 0.948 99 D HN 0.548 nan 8.370 nan 0.000 0.472 100 S N -0.263 115.465 115.700 0.046 0.000 2.423 100 S HA 0.056 4.528 4.470 0.004 0.000 0.231 100 S C 1.437 176.055 174.600 0.029 0.000 1.014 100 S CA 0.627 58.847 58.200 0.033 0.000 0.965 100 S CB -0.301 62.918 63.200 0.032 0.000 0.785 100 S HN 0.286 nan 8.310 nan 0.000 0.495 101 G N 2.198 111.021 108.800 0.038 0.000 2.510 101 G HA2 0.515 4.477 3.960 0.004 0.000 0.280 101 G HA3 0.515 4.477 3.960 0.004 0.000 0.280 101 G C -2.964 171.928 174.900 -0.012 0.000 1.386 101 G CA -1.695 43.415 45.100 0.018 0.000 1.047 101 G HN 0.142 nan 8.290 nan 0.000 0.527 102 P HA 0.216 nan 4.420 nan 0.000 0.272 102 P C -0.078 177.125 177.300 -0.161 0.000 1.240 102 P CA -0.039 63.004 63.100 -0.096 0.000 0.791 102 P CB 0.537 32.164 31.700 -0.122 0.000 0.978 103 R N -0.176 120.228 120.500 -0.160 0.000 2.527 103 R HA 0.244 4.587 4.340 0.004 0.000 0.402 103 R C -0.051 176.148 176.300 -0.168 0.000 0.933 103 R CA -0.268 55.725 56.100 -0.178 0.000 1.171 103 R CB 0.396 30.729 30.300 0.056 0.000 1.612 103 R HN 0.366 nan 8.270 nan 0.000 0.546 104 R N 1.280 121.655 120.500 -0.208 0.000 2.221 104 R HA 0.312 4.654 4.340 0.004 0.000 0.327 104 R C -1.087 175.056 176.300 -0.263 0.000 1.033 104 R CA -0.253 55.777 56.100 -0.117 0.000 0.887 104 R CB 0.750 31.014 30.300 -0.059 0.000 1.057 104 R HN -0.007 nan 8.270 nan 0.000 0.455 105 Y N 0.670 120.969 120.300 -0.002 0.000 2.335 105 Y HA 0.229 4.781 4.550 0.003 0.000 0.338 105 Y C 0.421 176.255 175.900 -0.110 0.000 0.977 105 Y CA -0.491 57.574 58.100 -0.059 0.000 1.114 105 Y CB 2.239 40.661 38.460 -0.063 0.000 1.182 105 Y HN 0.385 nan 8.280 nan 0.000 0.463 106 T N 5.347 119.911 114.554 0.017 0.000 2.770 106 T HA 0.442 4.795 4.350 0.004 0.000 0.283 106 T C -0.412 174.255 174.700 -0.054 0.000 0.988 106 T CA -0.547 61.529 62.100 -0.040 0.000 0.957 106 T CB 0.379 69.216 68.868 -0.051 0.000 0.930 106 T HN 0.256 nan 8.240 nan 0.000 0.443 107 I N 3.530 124.047 120.570 -0.087 0.000 2.297 107 I HA 0.468 4.640 4.170 0.004 0.000 0.291 107 I C 0.547 176.617 176.117 -0.078 0.000 1.033 107 I CA -0.996 60.248 61.300 -0.094 0.000 1.253 107 I CB 0.196 38.131 38.000 -0.110 0.000 1.396 107 I HN 0.638 nan 8.210 nan 0.000 0.476 108 A N 5.876 128.664 122.820 -0.054 0.000 2.292 108 A HA 0.877 5.199 4.320 0.004 0.000 0.319 108 A C -0.107 177.463 177.584 -0.024 0.000 1.206 108 A CA -0.433 51.577 52.037 -0.044 0.000 0.835 108 A CB 0.992 19.975 19.000 -0.029 0.000 1.164 108 A HN 0.801 nan 8.150 nan 0.000 0.505 109 A N 1.864 124.665 122.820 -0.032 0.000 2.414 109 A HA 0.709 5.031 4.320 0.004 0.000 0.306 109 A C -1.297 176.290 177.584 0.006 0.000 1.054 109 A CA -0.448 51.587 52.037 -0.003 0.000 0.724 109 A CB 1.263 20.237 19.000 -0.044 0.000 1.267 109 A HN 1.517 nan 8.150 nan 0.000 0.418 110 L N 2.837 124.099 121.223 0.065 0.000 2.343 110 L HA 0.676 5.019 4.340 0.004 0.000 0.278 110 L C -1.381 175.588 176.870 0.164 0.000 0.996 110 L CA -0.241 54.651 54.840 0.086 0.000 0.831 110 L CB 1.085 43.193 42.059 0.082 0.000 1.232 110 L HN 0.615 nan 8.230 nan 0.000 0.413 111 L N 4.388 125.727 121.223 0.192 0.000 2.307 111 L HA 0.691 5.033 4.340 0.004 0.000 0.284 111 L C -0.065 177.146 176.870 0.569 0.000 1.023 111 L CA -0.338 54.727 54.840 0.375 0.000 0.810 111 L CB 1.716 43.944 42.059 0.280 0.000 1.231 111 L HN 0.621 nan 8.230 nan 0.000 0.423 112 S N 2.264 118.266 115.700 0.503 0.000 2.634 112 S HA 0.469 4.941 4.470 0.004 0.000 0.296 112 S C -2.061 172.477 174.600 -0.104 0.000 1.104 112 S CA -1.055 57.293 58.200 0.248 0.000 0.920 112 S CB 2.389 65.669 63.200 0.133 0.000 1.111 112 S HN 0.349 nan 8.310 nan 0.000 0.493 113 P HA -0.018 nan 4.420 nan 0.000 0.218 113 P C 0.069 177.211 177.300 -0.264 0.000 1.149 113 P CA 1.346 63.907 63.100 -0.898 0.000 0.817 113 P CB 0.052 31.358 31.700 -0.656 0.000 0.785 114 Y N -2.284 117.961 120.300 -0.092 0.000 2.612 114 Y HA 0.411 4.964 4.550 0.004 0.000 0.250 114 Y C 0.646 176.608 175.900 0.103 0.000 1.175 114 Y CA -0.221 57.873 58.100 -0.011 0.000 1.205 114 Y CB 0.862 39.229 38.460 -0.154 0.000 1.201 114 Y HN -0.178 nan 8.280 nan 0.000 0.532 115 S N 0.090 115.986 115.700 0.326 0.000 2.533 115 S HA 0.589 5.061 4.470 0.004 0.000 0.271 115 S C -1.689 173.069 174.600 0.263 0.000 1.143 115 S CA -0.531 57.812 58.200 0.238 0.000 0.891 115 S CB 0.800 64.059 63.200 0.098 0.000 1.105 115 S HN 0.219 nan 8.310 nan 0.000 0.468 116 Y N 0.005 120.345 120.300 0.066 0.000 2.588 116 Y HA 0.866 5.420 4.550 0.006 0.000 0.343 116 Y C -0.792 175.116 175.900 0.013 0.000 1.065 116 Y CA -0.978 57.140 58.100 0.030 0.000 1.038 116 Y CB 1.137 39.579 38.460 -0.029 0.000 1.297 116 Y HN 0.419 nan 8.280 nan 0.000 0.467 117 S N 1.116 116.933 115.700 0.195 0.000 2.513 117 S HA 0.737 5.209 4.470 0.004 0.000 0.299 117 S C -0.908 173.800 174.600 0.180 0.000 1.087 117 S CA -0.696 57.572 58.200 0.113 0.000 1.012 117 S CB 1.653 64.891 63.200 0.062 0.000 1.044 117 S HN 0.904 nan 8.310 nan 0.000 0.485 118 T N -0.254 114.388 114.554 0.148 0.000 2.861 118 T HA 0.774 5.127 4.350 0.004 0.000 0.287 118 T C -0.673 174.060 174.700 0.056 0.000 1.003 118 T CA -0.631 61.531 62.100 0.104 0.000 0.977 118 T CB 1.529 70.471 68.868 0.124 0.000 0.996 118 T HN 0.391 nan 8.240 nan 0.000 0.448 119 T N 1.939 116.508 114.554 0.025 0.000 2.900 119 T HA 0.774 5.127 4.350 0.004 0.000 0.295 119 T C -0.547 174.146 174.700 -0.011 0.000 1.044 119 T CA -0.781 61.325 62.100 0.012 0.000 0.995 119 T CB 1.637 70.511 68.868 0.010 0.000 1.072 119 T HN 1.091 nan 8.240 nan 0.000 0.473 120 A N 1.942 124.755 122.820 -0.012 0.000 2.304 120 A HA 0.740 5.062 4.320 0.004 0.000 0.323 120 A C -0.567 177.011 177.584 -0.011 0.000 1.195 120 A CA -0.613 51.410 52.037 -0.023 0.000 0.826 120 A CB 0.691 19.677 19.000 -0.023 0.000 1.184 120 A HN 0.668 nan 8.150 nan 0.000 0.496 121 V N 3.569 123.471 119.914 -0.020 0.000 2.334 121 V HA 0.377 4.500 4.120 0.004 0.000 0.281 121 V C -0.423 175.633 176.094 -0.063 0.000 1.016 121 V CA -0.421 61.859 62.300 -0.032 0.000 0.832 121 V CB 1.111 32.914 31.823 -0.032 0.000 0.999 121 V HN 0.597 nan 8.190 nan 0.000 0.439 122 V N 5.083 124.943 119.914 -0.090 0.000 2.378 122 V HA 0.688 4.810 4.120 0.004 0.000 0.288 122 V C 0.313 176.309 176.094 -0.163 0.000 1.016 122 V CA -0.198 61.979 62.300 -0.205 0.000 0.840 122 V CB 1.742 33.445 31.823 -0.201 0.000 0.994 122 V HN 1.019 nan 8.190 nan 0.000 0.431 123 T N 1.093 115.541 114.554 -0.176 0.000 2.864 123 T HA 0.620 4.973 4.350 0.004 0.000 0.289 123 T C -0.107 174.534 174.700 -0.098 0.000 1.082 123 T CA -0.747 61.289 62.100 -0.106 0.000 1.009 123 T CB 1.353 70.178 68.868 -0.071 0.000 1.234 123 T HN 0.605 nan 8.240 nan 0.000 0.526 124 N N 0.000 118.664 118.700 -0.060 0.000 1.763 124 N HA 0.000 4.743 4.740 0.004 0.000 0.220 124 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 124 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667