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 1iii_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPCSYSTT 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 0.000 174.985 174.990 -0.009 0.000 1.270 10 C CA 0.000 59.020 59.018 0.003 0.000 1.963 10 C CB 0.000 27.743 27.740 0.005 0.000 2.134 11 P HA 0.180 nan 4.420 nan 0.000 0.231 11 P C -0.292 176.956 177.300 -0.087 0.000 1.168 11 P CA 0.426 63.523 63.100 -0.004 0.000 0.779 11 P CB 0.168 31.924 31.700 0.093 0.000 0.844 12 L N -0.086 120.993 121.223 -0.239 0.000 2.381 12 L HA 0.616 4.957 4.340 0.001 0.000 0.274 12 L C -0.969 175.815 176.870 -0.143 0.000 0.988 12 L CA -0.683 54.016 54.840 -0.235 0.000 0.824 12 L CB 1.638 43.399 42.059 -0.497 0.000 1.263 12 L HN -0.202 nan 8.230 nan 0.000 0.410 13 M N 5.229 124.764 119.600 -0.108 0.000 2.446 13 M HA 0.590 5.071 4.480 0.001 0.000 0.294 13 M C -1.916 174.294 176.300 -0.151 0.000 1.158 13 M CA -0.580 54.623 55.300 -0.161 0.000 0.899 13 M CB 2.256 34.758 32.600 -0.163 0.000 1.687 13 M HN 0.356 nan 8.290 nan 0.000 0.455 14 V N 4.012 123.813 119.914 -0.188 0.000 2.604 14 V HA 0.575 4.695 4.120 0.001 0.000 0.305 14 V C -0.688 175.304 176.094 -0.170 0.000 1.043 14 V CA -0.791 61.420 62.300 -0.149 0.000 0.888 14 V CB 2.161 33.909 31.823 -0.124 0.000 0.995 14 V HN 0.838 nan 8.190 nan 0.000 0.429 15 K N 3.242 123.563 120.400 -0.131 0.000 2.471 15 K HA 0.795 5.116 4.320 0.001 0.000 0.252 15 K C -1.863 174.675 176.600 -0.105 0.000 0.938 15 K CA -0.456 55.760 56.287 -0.118 0.000 0.796 15 K CB 2.148 34.592 32.500 -0.093 0.000 1.161 15 K HN 0.484 nan 8.250 nan 0.000 0.425 16 V N 5.567 125.409 119.914 -0.120 0.000 2.531 16 V HA 0.496 4.617 4.120 0.001 0.000 0.301 16 V C -0.599 175.415 176.094 -0.134 0.000 1.034 16 V CA -0.879 61.336 62.300 -0.142 0.000 0.865 16 V CB 1.468 33.163 31.823 -0.213 0.000 0.995 16 V HN 0.697 nan 8.190 nan 0.000 0.424 17 L N 2.961 124.126 121.223 -0.098 0.000 2.333 17 L HA 0.664 5.004 4.340 0.001 0.000 0.269 17 L C -0.692 176.152 176.870 -0.043 0.000 1.010 17 L CA -0.600 54.205 54.840 -0.059 0.000 0.818 17 L CB 2.218 44.270 42.059 -0.012 0.000 1.306 17 L HN 0.561 nan 8.230 nan 0.000 0.430 18 D N 0.937 121.338 120.400 0.002 0.000 2.349 18 D HA 0.359 4.999 4.640 0.001 0.000 0.232 18 D C 0.375 176.773 176.300 0.163 0.000 1.071 18 D CA -0.321 53.740 54.000 0.102 0.000 0.832 18 D CB 2.253 43.122 40.800 0.115 0.000 1.086 18 D HN 0.606 nan 8.370 nan 0.000 0.504 19 A N 3.327 126.281 122.820 0.223 0.000 2.119 19 A HA 0.016 4.336 4.320 0.001 0.000 0.216 19 A C 1.883 179.573 177.584 0.178 0.000 1.152 19 A CA 0.564 52.705 52.037 0.173 0.000 0.708 19 A CB 0.142 19.238 19.000 0.161 0.000 0.805 19 A HN 0.484 nan 8.150 nan 0.000 0.460 20 V N -0.669 119.404 119.914 0.265 0.000 2.500 20 V HA -0.076 4.044 4.120 0.001 0.000 0.243 20 V C 2.394 178.589 176.094 0.169 0.000 1.039 20 V CA 1.812 64.243 62.300 0.219 0.000 1.053 20 V CB -0.524 31.482 31.823 0.305 0.000 0.695 20 V HN 0.491 nan 8.190 nan 0.000 0.463 21 R N 0.122 120.731 120.500 0.183 0.000 2.254 21 R HA 0.303 4.643 4.340 0.001 0.000 0.195 21 R C 1.387 177.741 176.300 0.091 0.000 0.957 21 R CA 0.661 56.835 56.100 0.123 0.000 1.024 21 R CB 0.165 30.537 30.300 0.120 0.000 0.952 21 R HN 0.523 nan 8.270 nan 0.000 0.484 22 G N 1.514 110.370 108.800 0.094 0.000 2.298 22 G HA2 -0.280 3.680 3.960 0.001 0.000 0.287 22 G HA3 -0.280 3.680 3.960 0.001 0.000 0.287 22 G C -0.226 174.705 174.900 0.052 0.000 1.075 22 G CA 0.491 45.631 45.100 0.066 0.000 0.960 22 G HN 0.436 nan 8.290 nan 0.000 0.502 23 S N -1.695 114.037 115.700 0.054 0.000 2.638 23 S HA 0.883 5.353 4.470 0.001 0.000 0.274 23 S C -3.107 171.504 174.600 0.019 0.000 1.157 23 S CA -1.528 56.694 58.200 0.037 0.000 0.826 23 S CB 2.893 66.120 63.200 0.044 0.000 1.139 23 S HN 0.103 nan 8.310 nan 0.000 0.474 24 P HA 0.358 nan 4.420 nan 0.000 0.269 24 P C -0.988 176.283 177.300 -0.048 0.000 1.215 24 P CA -0.127 62.956 63.100 -0.028 0.000 0.780 24 P CB 0.214 31.901 31.700 -0.022 0.000 0.898 25 A N 3.780 126.516 122.820 -0.141 0.000 2.279 25 A HA 0.437 4.757 4.320 0.001 0.000 0.306 25 A C 0.078 177.548 177.584 -0.191 0.000 1.300 25 A CA -0.488 51.375 52.037 -0.290 0.000 0.925 25 A CB -0.697 17.888 19.000 -0.693 0.000 1.152 25 A HN 0.449 nan 8.150 nan 0.000 0.544 26 I N 2.118 122.676 120.570 -0.020 0.000 2.488 26 I HA 0.219 4.390 4.170 0.001 0.000 0.299 26 I C 0.124 176.264 176.117 0.038 0.000 0.984 26 I CA -0.564 60.739 61.300 0.005 0.000 1.250 26 I CB 0.932 38.951 38.000 0.032 0.000 1.389 26 I HN 0.741 nan 8.210 nan 0.000 0.488 27 N N 2.319 121.019 118.700 -0.000 0.000 2.754 27 N HA -0.131 4.610 4.740 0.001 0.000 0.248 27 N C -0.833 174.683 175.510 0.010 0.000 1.093 27 N CA 0.348 53.403 53.050 0.008 0.000 0.699 27 N CB -1.242 37.261 38.487 0.027 0.000 1.016 27 N HN 0.244 nan 8.380 nan 0.000 0.552 28 V N 0.411 120.295 119.914 -0.051 0.000 2.432 28 V HA 0.576 4.697 4.120 0.001 0.000 0.275 28 V C 1.068 177.127 176.094 -0.059 0.000 1.043 28 V CA -0.783 61.471 62.300 -0.076 0.000 0.925 28 V CB 1.538 33.229 31.823 -0.220 0.000 0.985 28 V HN 0.390 nan 8.190 nan 0.000 0.466 29 A N 5.311 128.122 122.820 -0.014 0.000 2.440 29 A HA 0.616 4.936 4.320 0.001 0.000 0.251 29 A C -0.361 177.219 177.584 -0.006 0.000 1.089 29 A CA -0.170 51.861 52.037 -0.009 0.000 0.779 29 A CB 0.415 19.464 19.000 0.082 0.000 1.022 29 A HN 0.720 nan 8.150 nan 0.000 0.492 30 V N 4.688 124.545 119.914 -0.094 0.000 2.577 30 V HA 0.370 4.491 4.120 0.001 0.000 0.303 30 V C -0.538 175.436 176.094 -0.200 0.000 1.042 30 V CA -0.557 61.699 62.300 -0.073 0.000 0.872 30 V CB 1.549 33.313 31.823 -0.098 0.000 0.998 30 V HN 0.971 nan 8.190 nan 0.000 0.423 31 H N 2.954 121.962 119.070 -0.103 0.000 2.495 31 H HA 0.671 5.227 4.556 0.001 0.000 0.348 31 H C -1.146 174.020 175.328 -0.270 0.000 1.113 31 H CA -0.590 55.322 56.048 -0.226 0.000 1.195 31 H CB 2.650 32.274 29.762 -0.230 0.000 1.521 31 H HN 0.408 nan 8.280 nan 0.000 0.509 32 V N 4.422 124.172 119.914 -0.273 0.000 2.555 32 V HA 0.351 4.471 4.120 0.001 0.000 0.302 32 V C -0.623 175.310 176.094 -0.268 0.000 1.038 32 V CA -0.649 61.587 62.300 -0.107 0.000 0.887 32 V CB 1.152 33.046 31.823 0.118 0.000 0.991 32 V HN 0.494 nan 8.190 nan 0.000 0.434 33 F N 2.588 122.615 119.950 0.128 0.000 2.577 33 F HA 0.746 5.273 4.527 0.001 0.000 0.318 33 F C 0.132 176.034 175.800 0.171 0.000 1.065 33 F CA -0.807 57.294 58.000 0.169 0.000 0.929 33 F CB 2.011 41.027 39.000 0.027 0.000 1.237 33 F HN 0.324 nan 8.300 nan 0.000 0.468 34 R N 1.600 122.312 120.500 0.353 0.000 2.599 34 R HA 0.409 4.750 4.340 0.001 0.000 0.295 34 R C -1.085 175.248 176.300 0.054 0.000 0.963 34 R CA -0.926 55.111 56.100 -0.104 0.000 0.883 34 R CB 1.640 31.698 30.300 -0.403 0.000 1.171 34 R HN 0.703 nan 8.270 nan 0.000 0.450 35 K N 2.479 122.752 120.400 -0.211 0.000 2.383 35 K HA 0.256 4.577 4.320 0.001 0.000 0.286 35 K C -0.565 175.851 176.600 -0.307 0.000 1.051 35 K CA -0.051 55.945 56.287 -0.485 0.000 0.974 35 K CB 1.056 33.126 32.500 -0.717 0.000 0.968 35 K HN 0.652 nan 8.250 nan 0.000 0.475 36 A N 3.218 125.896 122.820 -0.236 0.000 2.246 36 A HA 0.476 4.797 4.320 0.001 0.000 0.291 36 A C 1.138 178.627 177.584 -0.158 0.000 1.103 36 A CA 0.271 52.221 52.037 -0.146 0.000 0.844 36 A CB 0.598 19.552 19.000 -0.077 0.000 1.136 36 A HN 0.908 nan 8.150 nan 0.000 0.500 37 A N 0.174 122.930 122.820 -0.108 0.000 1.948 37 A HA -0.171 4.149 4.320 0.001 0.000 0.220 37 A C 1.372 178.896 177.584 -0.101 0.000 1.177 37 A CA 2.202 54.181 52.037 -0.096 0.000 0.636 37 A CB -0.686 18.276 19.000 -0.064 0.000 0.815 37 A HN 0.894 nan 8.150 nan 0.000 0.449 38 D N -2.133 118.209 120.400 -0.096 0.000 2.324 38 D HA 0.085 4.725 4.640 0.001 0.000 0.235 38 D C -0.181 176.042 176.300 -0.129 0.000 1.095 38 D CA 0.700 54.645 54.000 -0.092 0.000 0.871 38 D CB -0.351 40.410 40.800 -0.066 0.000 0.906 38 D HN 0.321 nan 8.370 nan 0.000 0.522 39 D N -0.823 119.467 120.400 -0.184 0.000 3.077 39 D HA -0.149 4.492 4.640 0.001 0.000 0.212 39 D C -0.269 175.825 176.300 -0.344 0.000 1.125 39 D CA 1.523 55.365 54.000 -0.263 0.000 0.970 39 D CB -1.594 39.087 40.800 -0.198 0.000 1.110 39 D HN 0.588 nan 8.370 nan 0.000 0.419 40 T N -3.563 110.826 114.554 -0.276 0.000 2.927 40 T HA 0.563 4.913 4.350 0.001 0.000 0.281 40 T C 0.122 174.649 174.700 -0.288 0.000 0.998 40 T CA -0.747 61.200 62.100 -0.254 0.000 1.019 40 T CB 1.036 69.849 68.868 -0.092 0.000 1.061 40 T HN 0.181 nan 8.240 nan 0.000 0.518 41 W N 1.382 122.647 121.300 -0.059 0.000 2.358 41 W HA 0.370 5.030 4.660 0.001 0.000 0.307 41 W C 0.562 177.137 176.519 0.093 0.000 1.203 41 W CA -0.658 56.668 57.345 -0.032 0.000 1.279 41 W CB 0.509 29.851 29.460 -0.197 0.000 1.264 41 W HN 0.586 nan 8.180 nan 0.000 0.474 42 E N 4.947 125.378 120.200 0.384 0.000 2.197 42 E HA 0.218 4.569 4.350 0.001 0.000 0.281 42 E C -2.168 174.698 176.600 0.444 0.000 0.995 42 E CA -2.032 54.566 56.400 0.329 0.000 0.808 42 E CB 1.075 30.891 29.700 0.193 0.000 1.093 42 E HN -0.052 nan 8.360 nan 0.000 0.394 43 P HA -0.069 nan 4.420 nan 0.000 0.264 43 P C -0.631 176.768 177.300 0.165 0.000 1.193 43 P CA 0.435 63.632 63.100 0.162 0.000 0.763 43 P CB 0.301 32.064 31.700 0.105 0.000 0.810 44 F N 3.202 123.104 119.950 -0.079 0.000 2.549 44 F HA 0.577 5.105 4.527 0.001 0.000 0.275 44 F C 0.315 176.094 175.800 -0.034 0.000 0.990 44 F CA 0.676 58.686 58.000 0.018 0.000 1.274 44 F CB 0.420 39.504 39.000 0.140 0.000 1.064 44 F HN 0.410 nan 8.300 nan 0.000 0.715 45 A N -0.506 122.282 122.820 -0.054 0.000 2.544 45 A HA 0.625 4.945 4.320 0.001 0.000 0.291 45 A C -1.142 176.334 177.584 -0.180 0.000 1.055 45 A CA 0.020 51.964 52.037 -0.155 0.000 0.651 45 A CB 0.384 19.296 19.000 -0.146 0.000 1.296 45 A HN 0.523 nan 8.150 nan 0.000 0.431 46 S N -0.978 114.593 115.700 -0.214 0.000 2.615 46 S HA 0.990 5.461 4.470 0.001 0.000 0.269 46 S C -0.193 174.256 174.600 -0.252 0.000 1.161 46 S CA 0.038 58.045 58.200 -0.323 0.000 0.817 46 S CB 1.143 64.026 63.200 -0.529 0.000 1.131 46 S HN 2.741 nan 8.310 nan 0.000 0.467 47 G N 0.152 108.788 108.800 -0.273 0.000 2.342 47 G HA2 0.558 4.518 3.960 0.001 0.000 0.297 47 G HA3 0.558 4.518 3.960 0.001 0.000 0.297 47 G C -2.370 172.434 174.900 -0.158 0.000 1.313 47 G CA -0.906 44.088 45.100 -0.178 0.000 0.830 47 G HN 0.737 nan 8.290 nan 0.000 0.506 48 K N 0.136 120.472 120.400 -0.106 0.000 2.375 48 K HA 0.651 4.971 4.320 0.001 0.000 0.249 48 K C 0.110 176.666 176.600 -0.072 0.000 0.942 48 K CA -0.668 55.570 56.287 -0.082 0.000 0.806 48 K CB 2.109 34.576 32.500 -0.055 0.000 1.227 48 K HN 0.799 nan 8.250 nan 0.000 0.430 49 T N -0.931 113.577 114.554 -0.078 0.000 2.918 49 T HA 0.143 4.494 4.350 0.001 0.000 0.302 49 T C 0.701 175.374 174.700 -0.044 0.000 1.045 49 T CA -0.720 61.334 62.100 -0.076 0.000 1.114 49 T CB 0.931 69.735 68.868 -0.106 0.000 0.965 49 T HN 0.564 nan 8.240 nan 0.000 0.540 50 S N 1.465 117.150 115.700 -0.025 0.000 2.646 50 S HA 0.276 4.747 4.470 0.001 0.000 0.273 50 S C 1.133 175.729 174.600 -0.006 0.000 1.168 50 S CA -0.900 57.297 58.200 -0.004 0.000 1.013 50 S CB 0.444 63.659 63.200 0.025 0.000 1.098 50 S HN 0.713 nan 8.310 nan 0.000 0.544 51 E N 0.910 121.111 120.200 0.002 0.000 2.331 51 E HA -0.093 4.257 4.350 0.001 0.000 0.199 51 E C 1.789 178.390 176.600 0.002 0.000 1.008 51 E CA 1.421 57.822 56.400 0.002 0.000 0.843 51 E CB -0.550 29.152 29.700 0.004 0.000 0.761 51 E HN 0.747 nan 8.360 nan 0.000 0.507 52 S N -1.379 114.324 115.700 0.006 0.000 2.557 52 S HA 0.327 4.797 4.470 0.001 0.000 0.223 52 S C 1.440 176.032 174.600 -0.013 0.000 0.969 52 S CA 0.353 58.556 58.200 0.006 0.000 0.927 52 S CB 0.531 63.747 63.200 0.027 0.000 0.806 52 S HN 0.244 nan 8.310 nan 0.000 0.489 53 G N 0.823 109.603 108.800 -0.033 0.000 2.143 53 G HA2 -0.237 3.723 3.960 0.001 0.000 0.248 53 G HA3 -0.237 3.723 3.960 0.001 0.000 0.248 53 G C -0.320 174.527 174.900 -0.089 0.000 0.991 53 G CA 0.266 45.323 45.100 -0.072 0.000 0.689 53 G HN 0.626 nan 8.290 nan 0.000 0.522 54 E N -0.979 119.179 120.200 -0.071 0.000 2.207 54 E HA 0.682 5.033 4.350 0.001 0.000 0.270 54 E C -0.879 175.620 176.600 -0.169 0.000 0.927 54 E CA -1.102 55.208 56.400 -0.150 0.000 0.799 54 E CB 2.229 31.860 29.700 -0.114 0.000 1.172 54 E HN 0.168 nan 8.360 nan 0.000 0.404 55 L N 3.332 124.377 121.223 -0.295 0.000 2.377 55 L HA 0.302 4.642 4.340 0.001 0.000 0.270 55 L C -1.261 175.422 176.870 -0.312 0.000 0.991 55 L CA -0.299 54.415 54.840 -0.210 0.000 0.851 55 L CB 0.575 42.542 42.059 -0.154 0.000 1.218 55 L HN 0.570 nan 8.230 nan 0.000 0.420 56 H N 3.060 122.094 119.070 -0.061 0.000 2.676 56 H HA 0.558 5.114 4.556 0.001 0.000 0.352 56 H C 0.673 175.962 175.328 -0.065 0.000 1.193 56 H CA -0.250 55.762 56.048 -0.060 0.000 1.243 56 H CB 1.846 31.578 29.762 -0.049 0.000 1.751 56 H HN 0.757 nan 8.280 nan 0.000 0.567 57 G N 0.858 109.701 108.800 0.073 0.000 2.198 57 G HA2 -0.267 3.693 3.960 0.001 0.000 0.260 57 G HA3 -0.267 3.693 3.960 0.001 0.000 0.260 57 G C 0.973 175.850 174.900 -0.038 0.000 1.025 57 G CA 0.555 45.659 45.100 0.007 0.000 0.769 57 G HN 0.542 nan 8.290 nan 0.000 0.507 58 L N -1.176 120.011 121.223 -0.059 0.000 2.141 58 L HA 0.199 4.540 4.340 0.001 0.000 0.209 58 L C 1.658 178.475 176.870 -0.088 0.000 1.094 58 L CA 1.891 56.684 54.840 -0.079 0.000 0.763 58 L CB 0.052 42.065 42.059 -0.077 0.000 0.908 58 L HN 0.501 nan 8.230 nan 0.000 0.437 59 T N -2.393 112.115 114.554 -0.078 0.000 2.693 59 T HA 0.362 4.712 4.350 0.001 0.000 0.304 59 T C -0.998 173.690 174.700 -0.021 0.000 1.471 59 T CA -0.147 61.921 62.100 -0.054 0.000 0.993 59 T CB 1.545 70.446 68.868 0.054 0.000 1.554 59 T HN 0.126 nan 8.240 nan 0.000 0.496 60 T N -0.935 113.644 114.554 0.042 0.000 2.930 60 T HA 0.565 4.916 4.350 0.001 0.000 0.290 60 T C 0.947 175.738 174.700 0.151 0.000 1.052 60 T CA -0.561 61.578 62.100 0.066 0.000 1.017 60 T CB 1.692 70.590 68.868 0.050 0.000 1.137 60 T HN 0.643 nan 8.240 nan 0.000 0.511 61 E N 0.490 120.773 120.200 0.139 0.000 2.070 61 E HA -0.219 4.132 4.350 0.001 0.000 0.197 61 E C 1.886 178.601 176.600 0.192 0.000 1.004 61 E CA 1.727 58.238 56.400 0.185 0.000 0.805 61 E CB -0.059 29.716 29.700 0.124 0.000 0.744 61 E HN 0.756 nan 8.360 nan 0.000 0.451 62 E N 0.384 120.667 120.200 0.138 0.000 2.058 62 E HA -0.238 4.112 4.350 0.001 0.000 0.194 62 E C 2.119 178.816 176.600 0.161 0.000 0.997 62 E CA 1.111 57.584 56.400 0.121 0.000 0.801 62 E CB -0.037 29.712 29.700 0.083 0.000 0.746 62 E HN 0.261 nan 8.360 nan 0.000 0.450 63 E N -0.252 120.067 120.200 0.198 0.000 2.216 63 E HA -0.115 4.235 4.350 0.001 0.000 0.192 63 E C 0.259 177.147 176.600 0.480 0.000 0.988 63 E CA -0.026 56.531 56.400 0.262 0.000 0.834 63 E CB 0.114 29.915 29.700 0.168 0.000 0.772 63 E HN 0.024 nan 8.360 nan 0.000 0.479 64 F N 3.222 123.333 119.950 0.269 0.000 2.661 64 F HA 0.137 4.665 4.527 0.000 0.000 0.356 64 F C 0.075 175.971 175.800 0.161 0.000 1.244 64 F CA -1.102 57.039 58.000 0.235 0.000 1.290 64 F CB -0.436 38.640 39.000 0.126 0.000 1.677 64 F HN -0.210 nan 8.300 nan 0.000 0.649 65 V N 0.581 120.566 119.914 0.118 0.000 3.336 65 V HA 0.373 4.494 4.120 0.001 0.000 0.304 65 V C 0.502 176.540 176.094 -0.094 0.000 1.073 65 V CA -1.114 61.192 62.300 0.009 0.000 1.074 65 V CB 0.546 32.412 31.823 0.072 0.000 1.161 65 V HN 0.423 nan 8.190 nan 0.000 0.460 66 E N 0.668 120.826 120.200 -0.070 0.000 2.437 66 E HA 0.466 4.816 4.350 0.001 0.000 0.263 66 E C 0.308 176.864 176.600 -0.073 0.000 1.030 66 E CA 1.005 57.361 56.400 -0.073 0.000 0.934 66 E CB 0.516 30.188 29.700 -0.046 0.000 0.943 66 E HN 1.227 nan 8.360 nan 0.000 0.444 67 G N 1.335 110.084 108.800 -0.085 0.000 2.337 67 G HA2 0.185 4.145 3.960 0.001 0.000 0.298 67 G HA3 0.185 4.145 3.960 0.001 0.000 0.298 67 G C -1.355 173.387 174.900 -0.264 0.000 1.335 67 G CA -1.089 43.872 45.100 -0.233 0.000 0.875 67 G HN 0.387 nan 8.290 nan 0.000 0.579 68 I N 0.775 121.124 120.570 -0.369 0.000 2.331 68 I HA 0.478 4.648 4.170 0.001 0.000 0.292 68 I C -0.735 175.157 176.117 -0.375 0.000 0.998 68 I CA -0.600 60.548 61.300 -0.255 0.000 1.267 68 I CB 1.137 39.050 38.000 -0.146 0.000 1.386 68 I HN 0.403 nan 8.210 nan 0.000 0.476 69 Y N 4.772 124.863 120.300 -0.348 0.000 2.509 69 Y HA 0.511 5.061 4.550 0.001 0.000 0.341 69 Y C -0.070 175.673 175.900 -0.261 0.000 1.038 69 Y CA -0.903 56.999 58.100 -0.330 0.000 1.089 69 Y CB 1.878 39.919 38.460 -0.699 0.000 1.241 69 Y HN 0.384 nan 8.280 nan 0.000 0.468 70 K N 1.538 121.911 120.400 -0.044 0.000 2.463 70 K HA 0.698 5.018 4.320 0.001 0.000 0.255 70 K C -2.117 174.509 176.600 0.044 0.000 0.942 70 K CA -0.570 55.606 56.287 -0.184 0.000 0.814 70 K CB 1.294 33.269 32.500 -0.875 0.000 1.122 70 K HN 0.514 nan 8.250 nan 0.000 0.425 71 V N 4.244 124.227 119.914 0.114 0.000 2.350 71 V HA 0.256 4.377 4.120 0.001 0.000 0.276 71 V C -0.357 175.762 176.094 0.042 0.000 1.028 71 V CA -0.589 61.778 62.300 0.112 0.000 0.860 71 V CB 1.145 33.057 31.823 0.149 0.000 0.990 71 V HN 0.818 nan 8.190 nan 0.000 0.453 72 E N 5.618 125.845 120.200 0.046 0.000 2.133 72 E HA 0.525 4.876 4.350 0.001 0.000 0.274 72 E C -1.267 175.329 176.600 -0.007 0.000 0.930 72 E CA -0.616 55.763 56.400 -0.034 0.000 0.770 72 E CB 1.341 30.991 29.700 -0.083 0.000 1.104 72 E HN 0.650 nan 8.360 nan 0.000 0.403 73 I N 3.702 124.247 120.570 -0.043 0.000 2.339 73 I HA 0.116 4.287 4.170 0.001 0.000 0.290 73 I C -0.109 176.010 176.117 0.003 0.000 0.994 73 I CA -0.746 60.531 61.300 -0.040 0.000 1.191 73 I CB 1.407 39.345 38.000 -0.103 0.000 1.343 73 I HN 0.466 nan 8.210 nan 0.000 0.458 74 D N 4.849 125.273 120.400 0.040 0.000 2.551 74 D HA 0.023 4.663 4.640 0.001 0.000 0.223 74 D C 1.435 177.782 176.300 0.078 0.000 1.144 74 D CA -0.128 53.926 54.000 0.090 0.000 1.025 74 D CB 0.586 41.451 40.800 0.108 0.000 1.085 74 D HN 0.672 nan 8.370 nan 0.000 0.506 75 T N 0.012 114.619 114.554 0.088 0.000 2.904 75 T HA -0.160 4.191 4.350 0.001 0.000 0.267 75 T C 1.806 176.667 174.700 0.268 0.000 1.059 75 T CA 0.806 62.980 62.100 0.123 0.000 1.137 75 T CB -0.018 68.954 68.868 0.173 0.000 0.879 75 T HN 0.288 nan 8.240 nan 0.000 0.467 76 K N 1.127 121.678 120.400 0.252 0.000 2.032 76 K HA -0.093 4.228 4.320 0.001 0.000 0.209 76 K C 2.583 179.308 176.600 0.209 0.000 1.048 76 K CA 1.592 58.032 56.287 0.255 0.000 0.927 76 K CB -0.403 32.193 32.500 0.159 0.000 0.712 76 K HN 0.306 nan 8.250 nan 0.000 0.441 77 S N -0.108 115.682 115.700 0.150 0.000 2.382 77 S HA -0.169 4.302 4.470 0.001 0.000 0.228 77 S C 1.551 176.204 174.600 0.089 0.000 1.027 77 S CA 1.228 59.492 58.200 0.107 0.000 0.991 77 S CB -0.445 62.809 63.200 0.090 0.000 0.823 77 S HN 0.425 nan 8.310 nan 0.000 0.469 78 Y N 0.734 120.998 120.300 -0.061 0.000 2.114 78 Y HA -0.189 4.361 4.550 0.001 0.000 0.284 78 Y C 1.833 177.615 175.900 -0.196 0.000 1.143 78 Y CA 1.391 59.368 58.100 -0.205 0.000 1.135 78 Y CB -0.593 37.624 38.460 -0.404 0.000 0.980 78 Y HN 0.296 nan 8.280 nan 0.000 0.499 79 W N 0.693 122.019 121.300 0.043 0.000 2.388 79 W HA -0.092 4.569 4.660 0.001 0.000 0.294 79 W C 2.398 178.878 176.519 -0.066 0.000 1.212 79 W CA 1.179 58.499 57.345 -0.041 0.000 1.271 79 W CB -0.184 29.331 29.460 0.093 0.000 1.126 79 W HN -0.109 nan 8.180 nan 0.000 0.535 80 K N 0.125 120.638 120.400 0.188 0.000 2.147 80 K HA -0.119 4.201 4.320 0.001 0.000 0.205 80 K C 2.141 178.760 176.600 0.032 0.000 1.049 80 K CA 1.340 57.689 56.287 0.102 0.000 0.936 80 K CB -0.443 32.110 32.500 0.088 0.000 0.722 80 K HN 0.105 nan 8.250 nan 0.000 0.446 81 A N 0.707 123.510 122.820 -0.028 0.000 2.168 81 A HA -0.022 4.298 4.320 0.001 0.000 0.215 81 A C 1.698 179.229 177.584 -0.089 0.000 1.152 81 A CA 0.896 52.893 52.037 -0.066 0.000 0.716 81 A CB -0.232 18.710 19.000 -0.096 0.000 0.794 81 A HN 0.170 nan 8.150 nan 0.000 0.465 82 L N -1.676 119.490 121.223 -0.095 0.000 2.607 82 L HA 0.280 4.621 4.340 0.001 0.000 0.228 82 L C 1.552 178.438 176.870 0.027 0.000 1.123 82 L CA 0.524 55.332 54.840 -0.053 0.000 0.890 82 L CB 0.149 42.171 42.059 -0.062 0.000 1.103 82 L HN 0.508 nan 8.230 nan 0.000 0.468 83 G N 0.835 109.658 108.800 0.038 0.000 2.175 83 G HA2 -0.255 3.706 3.960 0.001 0.000 0.244 83 G HA3 -0.255 3.706 3.960 0.001 0.000 0.244 83 G C 0.109 175.046 174.900 0.062 0.000 0.982 83 G CA -0.270 44.856 45.100 0.043 0.000 0.641 83 G HN 0.257 nan 8.290 nan 0.000 0.527 84 I N 1.678 122.313 120.570 0.108 0.000 2.377 84 I HA 0.429 4.600 4.170 0.001 0.000 0.293 84 I C 0.211 176.390 176.117 0.103 0.000 0.987 84 I CA -0.661 60.695 61.300 0.095 0.000 1.185 84 I CB 2.001 40.068 38.000 0.111 0.000 1.341 84 I HN 0.014 nan 8.210 nan 0.000 0.455 85 S N 7.775 123.503 115.700 0.046 0.000 2.409 85 S HA 0.328 4.799 4.470 0.001 0.000 0.308 85 S C -1.975 172.637 174.600 0.020 0.000 1.080 85 S CA -0.992 57.235 58.200 0.046 0.000 1.081 85 S CB 0.081 63.296 63.200 0.025 0.000 1.009 85 S HN 0.445 nan 8.310 nan 0.000 0.502 86 P HA 0.321 nan 4.420 nan 0.000 0.279 86 P C 0.561 177.901 177.300 0.067 0.000 1.276 86 P CA -0.739 62.367 63.100 0.009 0.000 0.801 86 P CB 0.691 32.452 31.700 0.102 0.000 1.127 87 F N 0.172 120.061 119.950 -0.102 0.000 2.118 87 F HA 0.022 4.549 4.527 0.001 0.000 0.293 87 F C 1.040 176.709 175.800 -0.220 0.000 1.102 87 F CA 0.989 58.858 58.000 -0.218 0.000 1.247 87 F CB -0.729 38.024 39.000 -0.412 0.000 1.017 87 F HN 0.283 nan 8.300 nan 0.000 0.475 88 H N 0.431 119.581 119.070 0.133 0.000 2.562 88 H HA 0.147 4.704 4.556 0.001 0.000 0.352 88 H C 1.251 176.551 175.328 -0.047 0.000 1.125 88 H CA -0.083 55.984 56.048 0.033 0.000 1.379 88 H CB 0.635 30.558 29.762 0.268 0.000 1.464 88 H HN 0.057 nan 8.280 nan 0.000 0.563 89 E N 1.540 121.692 120.200 -0.080 0.000 2.107 89 E HA -0.059 4.292 4.350 0.001 0.000 0.191 89 E C 0.309 176.847 176.600 -0.103 0.000 0.982 89 E CA 1.113 57.403 56.400 -0.184 0.000 0.809 89 E CB 0.158 29.610 29.700 -0.412 0.000 0.756 89 E HN 0.792 nan 8.360 nan 0.000 0.459 90 H N -3.429 115.691 119.070 0.083 0.000 2.904 90 H HA 0.627 5.183 4.556 0.001 0.000 0.290 90 H C -1.359 173.908 175.328 -0.102 0.000 1.437 90 H CA -0.845 55.206 56.048 0.005 0.000 1.147 90 H CB 0.845 30.600 29.762 -0.011 0.000 1.824 90 H HN -0.045 nan 8.280 nan 0.000 0.505 91 A N 1.034 123.811 122.820 -0.072 0.000 2.304 91 A HA 0.476 4.797 4.320 0.001 0.000 0.323 91 A C -0.490 177.041 177.584 -0.089 0.000 1.195 91 A CA -0.615 51.176 52.037 -0.410 0.000 0.826 91 A CB 1.076 19.504 19.000 -0.953 0.000 1.184 91 A HN 0.622 nan 8.150 nan 0.000 0.496 92 E N 1.080 121.301 120.200 0.035 0.000 2.187 92 E HA 0.541 4.891 4.350 0.001 0.000 0.268 92 E C -1.446 175.202 176.600 0.079 0.000 0.896 92 E CA -0.612 55.813 56.400 0.040 0.000 0.766 92 E CB 2.313 32.047 29.700 0.057 0.000 1.142 92 E HN 0.383 nan 8.360 nan 0.000 0.408 93 V N 3.863 123.823 119.914 0.077 0.000 2.407 93 V HA 0.314 4.435 4.120 0.001 0.000 0.291 93 V C -0.610 175.624 176.094 0.234 0.000 1.018 93 V CA -0.764 61.624 62.300 0.148 0.000 0.842 93 V CB 1.629 33.525 31.823 0.121 0.000 0.996 93 V HN 0.397 nan 8.190 nan 0.000 0.426 94 V N 6.713 126.777 119.914 0.250 0.000 2.409 94 V HA 0.727 4.847 4.120 0.001 0.000 0.291 94 V C -0.554 175.761 176.094 0.368 0.000 1.020 94 V CA -0.523 61.928 62.300 0.251 0.000 0.848 94 V CB 1.238 33.171 31.823 0.182 0.000 0.990 94 V HN 0.813 nan 8.190 nan 0.000 0.430 95 F N 1.117 121.134 119.950 0.111 0.000 2.668 95 F HA 0.766 5.294 4.527 0.001 0.000 0.309 95 F C -0.415 175.438 175.800 0.087 0.000 1.117 95 F CA -0.965 57.082 58.000 0.079 0.000 0.951 95 F CB 1.297 40.314 39.000 0.029 0.000 1.323 95 F HN 0.230 nan 8.300 nan 0.000 0.451 96 T N 2.088 116.719 114.554 0.129 0.000 2.806 96 T HA 0.733 5.084 4.350 0.001 0.000 0.290 96 T C -0.230 174.518 174.700 0.081 0.000 0.966 96 T CA -0.032 62.085 62.100 0.028 0.000 1.060 96 T CB 1.045 69.947 68.868 0.056 0.000 0.927 96 T HN 0.932 nan 8.240 nan 0.000 0.485 97 A N 3.300 126.091 122.820 -0.048 0.000 2.355 97 A HA 0.677 4.997 4.320 0.001 0.000 0.324 97 A C 0.539 178.088 177.584 -0.058 0.000 1.117 97 A CA -0.881 51.081 52.037 -0.125 0.000 0.785 97 A CB 0.483 19.141 19.000 -0.570 0.000 1.254 97 A HN 0.841 nan 8.150 nan 0.000 0.453 98 N N 0.687 119.454 118.700 0.112 0.000 2.714 98 N HA -0.194 4.547 4.740 0.001 0.000 0.250 98 N C 0.200 175.735 175.510 0.041 0.000 1.117 98 N CA 1.395 54.487 53.050 0.071 0.000 0.719 98 N CB -0.745 37.701 38.487 -0.068 0.000 1.081 98 N HN 0.928 nan 8.380 nan 0.000 0.557 99 D N -1.265 119.171 120.400 0.061 0.000 2.355 99 D HA 0.044 4.685 4.640 0.001 0.000 0.218 99 D C 0.447 176.772 176.300 0.041 0.000 1.004 99 D CA 0.443 54.465 54.000 0.038 0.000 0.880 99 D CB -0.062 40.759 40.800 0.034 0.000 0.911 99 D HN 0.121 nan 8.370 nan 0.000 0.528 100 S N -0.491 115.243 115.700 0.056 0.000 2.741 100 S HA 0.597 5.068 4.470 0.001 0.000 0.247 100 S C 0.440 175.062 174.600 0.037 0.000 1.050 100 S CA -0.164 58.061 58.200 0.042 0.000 1.025 100 S CB 0.754 63.980 63.200 0.044 0.000 0.897 100 S HN 0.746 nan 8.310 nan 0.000 0.508 101 G N 2.438 111.262 108.800 0.039 0.000 2.541 101 G HA2 -0.036 3.925 3.960 0.001 0.000 0.686 101 G HA3 -0.036 3.925 3.960 0.001 0.000 0.686 101 G C -3.554 171.377 174.900 0.052 0.000 1.286 101 G CA -1.358 43.764 45.100 0.036 0.000 0.894 101 G HN 0.085 nan 8.290 nan 0.000 0.575 102 P HA 0.500 nan 4.420 nan 0.000 0.271 102 P C -0.160 177.176 177.300 0.059 0.000 1.216 102 P CA -0.032 63.118 63.100 0.084 0.000 0.776 102 P CB 0.682 32.432 31.700 0.084 0.000 0.881 103 R N 1.892 122.438 120.500 0.076 0.000 2.817 103 R HA 0.484 4.825 4.340 0.001 0.000 0.268 103 R C -0.239 175.978 176.300 -0.138 0.000 1.027 103 R CA -0.939 55.078 56.100 -0.137 0.000 0.928 103 R CB 1.787 31.836 30.300 -0.418 0.000 1.228 103 R HN 0.455 nan 8.270 nan 0.000 0.469 104 R N 1.000 121.347 120.500 -0.254 0.000 2.393 104 R HA 0.441 4.782 4.340 0.001 0.000 0.310 104 R C -0.906 175.213 176.300 -0.301 0.000 0.968 104 R CA -0.470 55.551 56.100 -0.131 0.000 0.867 104 R CB 1.170 31.431 30.300 -0.065 0.000 1.124 104 R HN 0.437 nan 8.270 nan 0.000 0.450 105 Y N 0.380 120.694 120.300 0.024 0.000 2.364 105 Y HA 0.292 4.842 4.550 0.001 0.000 0.340 105 Y C 0.242 176.089 175.900 -0.088 0.000 0.975 105 Y CA -0.649 57.432 58.100 -0.031 0.000 1.089 105 Y CB 2.489 40.946 38.460 -0.005 0.000 1.192 105 Y HN 0.388 nan 8.280 nan 0.000 0.454 106 T N 5.316 119.884 114.554 0.024 0.000 2.772 106 T HA 0.463 4.814 4.350 0.001 0.000 0.288 106 T C -0.484 174.179 174.700 -0.060 0.000 0.994 106 T CA -0.522 61.558 62.100 -0.033 0.000 0.951 106 T CB 0.271 69.112 68.868 -0.043 0.000 0.933 106 T HN 0.273 nan 8.240 nan 0.000 0.447 107 I N 3.582 124.100 120.570 -0.087 0.000 2.307 107 I HA 0.518 4.689 4.170 0.001 0.000 0.289 107 I C 0.506 176.575 176.117 -0.079 0.000 1.021 107 I CA -0.853 60.384 61.300 -0.106 0.000 1.224 107 I CB 0.408 38.335 38.000 -0.120 0.000 1.376 107 I HN 0.621 nan 8.210 nan 0.000 0.470 108 A N 5.737 128.521 122.820 -0.060 0.000 2.324 108 A HA 0.911 5.232 4.320 0.001 0.000 0.330 108 A C -0.281 177.287 177.584 -0.028 0.000 1.165 108 A CA -0.485 51.523 52.037 -0.048 0.000 0.813 108 A CB 1.347 20.326 19.000 -0.035 0.000 1.197 108 A HN 0.801 nan 8.150 nan 0.000 0.484 109 A N 1.476 124.277 122.820 -0.032 0.000 2.393 109 A HA 0.678 4.998 4.320 0.001 0.000 0.306 109 A C -1.341 176.247 177.584 0.006 0.000 1.050 109 A CA -0.429 51.605 52.037 -0.004 0.000 0.724 109 A CB 1.216 20.191 19.000 -0.042 0.000 1.248 109 A HN 1.499 nan 8.150 nan 0.000 0.424 110 L N 3.082 124.343 121.223 0.063 0.000 2.298 110 L HA 0.675 5.016 4.340 0.001 0.000 0.284 110 L C -1.259 175.706 176.870 0.159 0.000 1.013 110 L CA -0.248 54.641 54.840 0.082 0.000 0.824 110 L CB 0.914 43.019 42.059 0.077 0.000 1.221 110 L HN 0.608 nan 8.230 nan 0.000 0.418 111 L N 4.409 125.744 121.223 0.186 0.000 2.307 111 L HA 0.683 5.023 4.340 0.001 0.000 0.284 111 L C -0.037 177.171 176.870 0.562 0.000 1.023 111 L CA -0.341 54.721 54.840 0.370 0.000 0.810 111 L CB 1.672 43.918 42.059 0.311 0.000 1.231 111 L HN 0.602 nan 8.230 nan 0.000 0.423 112 S N 2.093 118.076 115.700 0.471 0.000 2.599 112 S HA 0.454 4.925 4.470 0.001 0.000 0.287 112 S C -2.014 172.481 174.600 -0.174 0.000 1.105 112 S CA -1.014 57.298 58.200 0.188 0.000 0.899 112 S CB 2.409 65.655 63.200 0.076 0.000 1.100 112 S HN 0.359 nan 8.310 nan 0.000 0.482 113 P HA -0.011 nan 4.420 nan 0.000 0.216 113 P C 0.326 177.478 177.300 -0.247 0.000 1.150 113 P CA 1.170 63.714 63.100 -0.927 0.000 0.843 113 P CB 0.071 31.307 31.700 -0.774 0.000 0.787 114 C N -1.875 117.365 119.300 -0.102 0.000 2.994 114 C HA 0.534 4.995 4.460 0.001 0.000 0.284 114 C C 0.735 175.807 174.990 0.135 0.000 1.404 114 C CA -0.146 58.873 59.018 0.002 0.000 1.775 114 C CB -1.224 26.433 27.740 -0.137 0.000 2.458 114 C HN 0.152 nan 8.230 nan 0.000 0.593 115 S N 0.212 116.043 115.700 0.218 0.000 2.537 115 S HA 0.738 5.209 4.470 0.001 0.000 0.271 115 S C -1.695 173.025 174.600 0.200 0.000 1.148 115 S CA -0.347 57.947 58.200 0.156 0.000 0.868 115 S CB 1.246 64.467 63.200 0.036 0.000 1.115 115 S HN 0.518 nan 8.310 nan 0.000 0.461 116 Y N 0.236 120.539 120.300 0.005 0.000 2.581 116 Y HA 0.827 5.378 4.550 0.001 0.000 0.337 116 Y C -0.753 175.140 175.900 -0.012 0.000 1.108 116 Y CA -0.756 57.344 58.100 0.000 0.000 1.033 116 Y CB 1.022 39.462 38.460 -0.033 0.000 1.318 116 Y HN 0.699 nan 8.280 nan 0.000 0.459 117 S N 1.047 116.861 115.700 0.190 0.000 2.570 117 S HA 0.836 5.306 4.470 0.001 0.000 0.286 117 S C -1.145 173.555 174.600 0.167 0.000 1.099 117 S CA -0.452 57.808 58.200 0.100 0.000 0.913 117 S CB 2.025 65.249 63.200 0.041 0.000 1.085 117 S HN 1.164 nan 8.310 nan 0.000 0.480 118 T N 1.151 115.778 114.554 0.122 0.000 2.912 118 T HA 0.725 5.076 4.350 0.001 0.000 0.299 118 T C -1.263 173.460 174.700 0.037 0.000 1.052 118 T CA -0.213 61.939 62.100 0.087 0.000 0.996 118 T CB 1.682 70.620 68.868 0.115 0.000 1.070 118 T HN 0.825 nan 8.240 nan 0.000 0.465 119 T N 2.670 117.229 114.554 0.008 0.000 2.906 119 T HA 0.795 5.145 4.350 0.001 0.000 0.295 119 T C -0.903 173.775 174.700 -0.036 0.000 1.061 119 T CA -0.678 61.417 62.100 -0.008 0.000 1.000 119 T CB 1.651 70.516 68.868 -0.005 0.000 1.103 119 T HN 0.894 nan 8.240 nan 0.000 0.486 120 A N 1.756 124.552 122.820 -0.041 0.000 2.318 120 A HA 0.780 5.101 4.320 0.001 0.000 0.324 120 A C -0.739 176.825 177.584 -0.033 0.000 1.170 120 A CA -0.630 51.371 52.037 -0.061 0.000 0.810 120 A CB 0.840 19.788 19.000 -0.088 0.000 1.198 120 A HN 0.663 nan 8.150 nan 0.000 0.484 121 V N 3.198 123.091 119.914 -0.035 0.000 2.378 121 V HA 0.468 4.589 4.120 0.001 0.000 0.288 121 V C -0.485 175.574 176.094 -0.058 0.000 1.016 121 V CA -0.466 61.812 62.300 -0.037 0.000 0.840 121 V CB 1.298 33.099 31.823 -0.036 0.000 0.994 121 V HN 0.634 nan 8.190 nan 0.000 0.431 122 V N 4.303 124.169 119.914 -0.081 0.000 2.487 122 V HA 0.736 4.856 4.120 0.001 0.000 0.298 122 V C 0.147 176.147 176.094 -0.157 0.000 1.028 122 V CA -0.349 61.841 62.300 -0.182 0.000 0.860 122 V CB 2.122 33.847 31.823 -0.164 0.000 0.991 122 V HN 1.007 nan 8.190 nan 0.000 0.427 123 T N 0.738 115.180 114.554 -0.187 0.000 2.900 123 T HA 0.503 4.854 4.350 0.001 0.000 0.295 123 T C -0.397 174.229 174.700 -0.122 0.000 1.044 123 T CA -0.752 61.277 62.100 -0.119 0.000 0.995 123 T CB 2.083 70.904 68.868 -0.078 0.000 1.072 123 T HN 0.483 nan 8.240 nan 0.000 0.473 124 N N 0.000 118.653 118.700 -0.078 0.000 1.763 124 N HA 0.000 4.741 4.740 0.001 0.000 0.220 124 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 124 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667