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 1h2q_1_P DATA FIRST_RESID 5 DATA SEQUENCE KScPNPGEIR NGQIDVPGGI LFGATISFSc NTGYKLFGST SSFcLXXXXX DATA SEQUENCE XQWSDPLPEc REIYcPAPPQ IDNGIIQGER DHYGYRQSVT YAcNKGFTMI DATA SEQUENCE GEHSIYcTVN NDEGEWSGPP PEcRG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.560 176.600 -0.067 0.000 0.988 5 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 5 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 6 S N -0.141 115.510 115.700 -0.082 0.000 2.532 6 S HA 0.656 5.467 4.470 0.569 0.000 0.301 6 S C 0.063 174.561 174.600 -0.170 0.000 1.083 6 S CA -0.557 57.581 58.200 -0.103 0.000 1.025 6 S CB 0.897 64.061 63.200 -0.060 0.000 1.056 6 S HN 0.502 nan 8.310 nan 0.000 0.494 7 c N 3.740 122.168 118.600 -0.287 0.000 2.563 7 c HA 0.550 5.462 4.570 0.569 0.000 0.358 7 c C -1.999 171.965 174.090 -0.210 0.000 1.336 7 c CA -0.975 55.066 56.329 -0.480 0.000 2.454 7 c CB -0.023 41.741 42.510 -1.244 0.000 2.448 7 c HN 0.721 nan 8.230 nan 0.000 0.670 8 P HA 0.136 nan 4.420 nan 0.000 0.274 8 P C -0.938 176.577 177.300 0.359 0.000 1.237 8 P CA -0.085 63.084 63.100 0.115 0.000 0.793 8 P CB 0.334 32.118 31.700 0.140 0.000 0.977 9 N N 2.198 121.043 118.700 0.240 0.000 2.440 9 N HA 0.008 5.090 4.740 0.569 0.000 0.265 9 N C -1.357 174.301 175.510 0.247 0.000 1.239 9 N CA -0.797 52.388 53.050 0.225 0.000 0.909 9 N CB -0.049 38.511 38.487 0.122 0.000 1.066 9 N HN 0.255 nan 8.380 nan 0.000 0.474 10 P HA -0.068 nan 4.420 nan 0.000 0.216 10 P C 0.611 177.910 177.300 -0.002 0.000 1.157 10 P CA 1.720 64.813 63.100 -0.011 0.000 0.880 10 P CB -0.110 31.543 31.700 -0.079 0.000 0.791 11 G N -2.193 106.621 108.800 0.024 0.000 2.826 11 G HA2 0.189 4.490 3.960 0.569 0.000 0.233 11 G HA3 0.189 4.490 3.960 0.569 0.000 0.233 11 G C -0.308 174.582 174.900 -0.016 0.000 1.296 11 G CA 0.119 45.222 45.100 0.005 0.000 1.001 11 G HN 0.614 nan 8.290 nan 0.000 0.576 12 E N -1.340 118.835 120.200 -0.043 0.000 2.401 12 E HA 0.733 5.424 4.350 0.569 0.000 0.280 12 E C -1.207 175.339 176.600 -0.090 0.000 1.039 12 E CA -0.111 56.257 56.400 -0.053 0.000 0.814 12 E CB 1.382 31.058 29.700 -0.039 0.000 1.275 12 E HN 1.335 nan 8.360 nan 0.000 0.448 13 I N 1.339 121.852 120.570 -0.095 0.000 2.439 13 I HA 0.646 5.157 4.170 0.569 0.000 0.283 13 I C 0.855 176.906 176.117 -0.110 0.000 1.023 13 I CA -1.155 60.071 61.300 -0.124 0.000 1.100 13 I CB 1.522 39.426 38.000 -0.160 0.000 1.238 13 I HN 0.947 nan 8.210 nan 0.000 0.445 14 R N 3.562 123.999 120.500 -0.106 0.000 2.538 14 R HA 0.087 4.768 4.340 0.569 0.000 0.282 14 R C 0.657 176.849 176.300 -0.180 0.000 1.009 14 R CA 0.405 56.434 56.100 -0.118 0.000 1.063 14 R CB -0.892 29.354 30.300 -0.091 0.000 0.945 14 R HN 0.856 nan 8.270 nan 0.000 0.414 15 N N -1.197 117.355 118.700 -0.246 0.000 2.741 15 N HA -0.149 4.932 4.740 0.569 0.000 0.250 15 N C 0.251 175.560 175.510 -0.335 0.000 1.115 15 N CA 1.794 54.583 53.050 -0.435 0.000 0.724 15 N CB -0.981 37.018 38.487 -0.813 0.000 1.090 15 N HN 1.326 nan 8.380 nan 0.000 0.558 16 G N -1.431 107.256 108.800 -0.189 0.000 2.600 16 G HA2 0.692 4.993 3.960 0.569 0.000 0.293 16 G HA3 0.692 4.993 3.960 0.569 0.000 0.293 16 G C -1.976 172.882 174.900 -0.071 0.000 1.408 16 G CA -0.774 44.258 45.100 -0.114 0.000 0.782 16 G HN 0.050 nan 8.290 nan 0.000 0.482 17 Q N -0.078 119.709 119.800 -0.022 0.000 2.315 17 Q HA 0.373 5.055 4.340 0.569 0.000 0.273 17 Q C -1.037 175.006 176.000 0.072 0.000 1.053 17 Q CA -0.978 54.827 55.803 0.003 0.000 0.817 17 Q CB 2.805 31.535 28.738 -0.012 0.000 1.326 17 Q HN 0.428 nan 8.270 nan 0.000 0.423 18 I N 1.398 122.018 120.570 0.085 0.000 2.352 18 I HA 0.204 4.716 4.170 0.569 0.000 0.290 18 I C 0.206 176.336 176.117 0.022 0.000 1.036 18 I CA 0.024 61.412 61.300 0.146 0.000 1.336 18 I CB 0.397 38.475 38.000 0.130 0.000 1.407 18 I HN 0.622 nan 8.210 nan 0.000 0.497 19 D N 5.990 126.368 120.400 -0.037 0.000 2.177 19 D HA 0.388 5.369 4.640 0.569 0.000 0.247 19 D C -0.807 175.442 176.300 -0.085 0.000 1.063 19 D CA -0.307 53.659 54.000 -0.057 0.000 0.867 19 D CB 2.410 43.172 40.800 -0.063 0.000 1.168 19 D HN 0.240 nan 8.370 nan 0.000 0.445 20 V N 6.355 126.240 119.914 -0.048 0.000 2.384 20 V HA 0.152 4.614 4.120 0.569 0.000 0.257 20 V C -1.072 175.012 176.094 -0.017 0.000 0.969 20 V CA -0.866 61.414 62.300 -0.034 0.000 0.910 20 V CB 0.884 32.705 31.823 -0.003 0.000 1.150 20 V HN 0.550 nan 8.190 nan 0.000 0.481 21 P HA -0.014 nan 4.420 nan 0.000 0.217 21 P C 0.986 178.282 177.300 -0.008 0.000 1.150 21 P CA 1.287 64.377 63.100 -0.017 0.000 0.832 21 P CB 0.491 32.176 31.700 -0.023 0.000 0.787 22 G N -0.933 107.865 108.800 -0.005 0.000 4.757 22 G HA2 0.507 4.808 3.960 0.569 0.000 0.303 22 G HA3 0.507 4.808 3.960 0.569 0.000 0.303 22 G C 0.481 175.384 174.900 0.006 0.000 1.318 22 G CA 0.158 45.257 45.100 -0.003 0.000 1.020 22 G HN 0.555 nan 8.290 nan 0.000 0.589 23 G N 0.618 109.430 108.800 0.021 0.000 2.752 23 G HA2 -0.017 4.284 3.960 0.569 0.000 0.234 23 G HA3 -0.017 4.284 3.960 0.569 0.000 0.234 23 G C 0.453 175.401 174.900 0.082 0.000 1.367 23 G CA 0.352 45.475 45.100 0.038 0.000 0.879 23 G HN 1.418 nan 8.290 nan 0.000 0.563 24 I N -2.610 118.013 120.570 0.090 0.000 3.813 24 I HA 0.575 5.087 4.170 0.569 0.000 0.323 24 I C 0.456 176.532 176.117 -0.069 0.000 1.536 24 I CA -0.487 60.904 61.300 0.152 0.000 1.083 24 I CB 0.117 38.319 38.000 0.337 0.000 1.265 24 I HN 0.472 nan 8.210 nan 0.000 0.507 25 L N 0.613 121.798 121.223 -0.063 0.000 2.475 25 L HA 0.334 5.016 4.340 0.569 0.000 0.253 25 L C 0.330 177.124 176.870 -0.127 0.000 1.198 25 L CA -0.893 53.900 54.840 -0.079 0.000 0.814 25 L CB 0.356 42.404 42.059 -0.019 0.000 1.134 25 L HN 0.256 nan 8.230 nan 0.000 0.478 26 F N 1.355 121.162 119.950 -0.239 0.000 2.604 26 F HA 0.183 5.053 4.527 0.572 0.000 0.390 26 F C 1.085 176.721 175.800 -0.274 0.000 1.053 26 F CA 1.058 58.894 58.000 -0.274 0.000 1.256 26 F CB 0.044 38.938 39.000 -0.176 0.000 0.996 26 F HN 0.638 nan 8.300 nan 0.000 0.564 27 G N 3.237 111.366 108.800 -1.118 0.000 2.217 27 G HA2 -0.116 4.186 3.960 0.569 0.000 0.246 27 G HA3 -0.116 4.186 3.960 0.569 0.000 0.246 27 G C 0.217 174.743 174.900 -0.624 0.000 0.990 27 G CA 0.029 44.521 45.100 -1.013 0.000 0.627 27 G HN 1.506 nan 8.290 nan 0.000 0.522 28 A N -0.072 122.467 122.820 -0.469 0.000 2.322 28 A HA 0.778 5.439 4.320 0.569 0.000 0.269 28 A C 0.372 177.888 177.584 -0.113 0.000 1.094 28 A CA 1.041 52.964 52.037 -0.190 0.000 0.807 28 A CB 0.792 19.751 19.000 -0.069 0.000 1.047 28 A HN 0.760 nan 8.150 nan 0.000 0.487 29 T N 1.810 116.385 114.554 0.035 0.000 2.876 29 T HA 0.569 5.261 4.350 0.569 0.000 0.289 29 T C -0.151 174.524 174.700 -0.042 0.000 1.014 29 T CA -0.137 62.020 62.100 0.095 0.000 0.986 29 T CB 0.953 69.904 68.868 0.139 0.000 1.021 29 T HN 0.659 nan 8.240 nan 0.000 0.458 30 I N -0.389 120.045 120.570 -0.227 0.000 2.493 30 I HA 0.816 5.327 4.170 0.569 0.000 0.298 30 I C -0.201 175.504 176.117 -0.688 0.000 0.998 30 I CA -0.637 60.398 61.300 -0.440 0.000 1.137 30 I CB 1.883 39.496 38.000 -0.645 0.000 1.310 30 I HN 0.364 nan 8.210 nan 0.000 0.445 31 S N 3.814 119.166 115.700 -0.579 0.000 2.621 31 S HA 0.774 5.585 4.470 0.569 0.000 0.302 31 S C -0.861 173.402 174.600 -0.562 0.000 1.093 31 S CA -0.392 57.463 58.200 -0.575 0.000 1.017 31 S CB 1.368 64.419 63.200 -0.247 0.000 1.077 31 S HN 0.450 nan 8.310 nan 0.000 0.517 32 F N 0.965 120.873 119.950 -0.070 0.000 2.561 32 F HA 0.746 5.211 4.527 -0.105 0.000 0.321 32 F C 0.558 176.327 175.800 -0.052 0.000 1.065 32 F CA -0.722 57.236 58.000 -0.070 0.000 0.934 32 F CB 1.878 40.835 39.000 -0.072 0.000 1.215 32 F HN 0.618 nan 8.300 nan 0.000 0.471 33 S N -0.646 115.149 115.700 0.159 0.000 2.656 33 S HA 0.830 5.641 4.470 0.569 0.000 0.273 33 S C -1.594 173.022 174.600 0.025 0.000 1.168 33 S CA -0.918 57.321 58.200 0.064 0.000 0.817 33 S CB 1.761 64.977 63.200 0.026 0.000 1.146 33 S HN 0.674 nan 8.310 nan 0.000 0.475 34 c N 0.693 119.295 118.600 0.003 0.000 2.971 34 c HA 0.589 5.501 4.570 0.569 0.000 0.310 34 c C 0.230 174.288 174.090 -0.054 0.000 1.285 34 c CA -0.998 55.312 56.329 -0.031 0.000 1.593 34 c CB 1.147 43.671 42.510 0.023 0.000 2.076 34 c HN 0.997 nan 8.230 nan 0.000 0.472 35 N N 0.719 119.345 118.700 -0.123 0.000 2.508 35 N HA 0.184 5.266 4.740 0.569 0.000 0.264 35 N C -0.271 175.224 175.510 -0.024 0.000 1.216 35 N CA 0.044 53.030 53.050 -0.106 0.000 0.943 35 N CB 0.454 38.829 38.487 -0.187 0.000 1.113 35 N HN 0.627 nan 8.380 nan 0.000 0.447 36 T N 1.030 115.532 114.554 -0.087 0.000 2.923 36 T HA 0.131 4.822 4.350 0.569 0.000 0.304 36 T C 1.421 176.037 174.700 -0.140 0.000 1.044 36 T CA 1.122 63.082 62.100 -0.234 0.000 1.141 36 T CB 0.324 68.896 68.868 -0.492 0.000 1.023 36 T HN 0.862 nan 8.240 nan 0.000 0.533 37 G N 1.494 110.170 108.800 -0.206 0.000 2.176 37 G HA2 -0.197 4.104 3.960 0.569 0.000 0.232 37 G HA3 -0.197 4.104 3.960 0.569 0.000 0.232 37 G C -0.287 174.476 174.900 -0.228 0.000 0.986 37 G CA -0.330 44.700 45.100 -0.116 0.000 0.643 37 G HN 0.675 nan 8.290 nan 0.000 0.522 38 Y N 0.144 120.353 120.300 -0.153 0.000 2.545 38 Y HA 0.650 5.545 4.550 0.574 0.000 0.348 38 Y C 0.207 176.055 175.900 -0.087 0.000 1.002 38 Y CA -0.890 57.137 58.100 -0.121 0.000 1.039 38 Y CB 1.910 40.311 38.460 -0.098 0.000 1.271 38 Y HN 0.310 nan 8.280 nan 0.000 0.467 39 K N 1.447 121.895 120.400 0.080 0.000 2.397 39 K HA 0.635 5.296 4.320 0.569 0.000 0.253 39 K C -1.639 175.027 176.600 0.111 0.000 0.932 39 K CA -0.951 55.375 56.287 0.065 0.000 0.795 39 K CB 2.095 34.614 32.500 0.033 0.000 1.159 39 K HN 0.486 nan 8.250 nan 0.000 0.424 40 L N 3.271 124.552 121.223 0.097 0.000 2.483 40 L HA 0.318 5.000 4.340 0.569 0.000 0.276 40 L C -1.180 175.792 176.870 0.170 0.000 1.213 40 L CA 0.544 55.450 54.840 0.110 0.000 0.843 40 L CB 0.098 42.203 42.059 0.077 0.000 1.107 40 L HN 0.782 nan 8.230 nan 0.000 0.487 41 F N 5.087 125.035 119.950 -0.004 0.000 2.716 41 F HA 0.659 5.522 4.527 0.561 0.000 0.354 41 F C 0.171 175.962 175.800 -0.015 0.000 1.168 41 F CA 0.703 58.700 58.000 -0.004 0.000 1.045 41 F CB 0.904 39.901 39.000 -0.004 0.000 1.311 41 F HN 0.765 nan 8.300 nan 0.000 0.477 42 G N 2.048 110.676 108.800 -0.288 0.000 2.270 42 G HA2 0.029 4.330 3.960 0.569 0.000 0.268 42 G HA3 0.029 4.330 3.960 0.569 0.000 0.268 42 G C -1.263 173.588 174.900 -0.082 0.000 1.312 42 G CA -0.820 44.169 45.100 -0.185 0.000 1.050 42 G HN 0.542 nan 8.290 nan 0.000 0.474 43 S N 0.674 116.371 115.700 -0.006 0.000 2.525 43 S HA 0.383 5.194 4.470 0.569 0.000 0.285 43 S C 1.830 176.553 174.600 0.205 0.000 1.283 43 S CA 0.736 58.984 58.200 0.081 0.000 1.072 43 S CB 1.006 64.283 63.200 0.128 0.000 0.867 43 S HN 1.462 nan 8.310 nan 0.000 0.492 44 T N -0.250 114.388 114.554 0.139 0.000 3.160 44 T HA 0.166 4.858 4.350 0.569 0.000 0.257 44 T C 0.471 175.215 174.700 0.073 0.000 1.147 44 T CA 0.282 62.472 62.100 0.150 0.000 1.064 44 T CB -0.448 68.447 68.868 0.044 0.000 0.949 44 T HN 0.676 nan 8.240 nan 0.000 0.526 45 S N -1.047 114.673 115.700 0.035 0.000 2.608 45 S HA 0.519 5.331 4.470 0.569 0.000 0.285 45 S C -1.182 173.359 174.600 -0.099 0.000 1.108 45 S CA -0.943 57.055 58.200 -0.337 0.000 0.858 45 S CB 1.340 64.400 63.200 -0.233 0.000 1.077 45 S HN 0.188 nan 8.310 nan 0.000 0.450 46 S N 1.095 116.660 115.700 -0.226 0.000 2.513 46 S HA 0.793 5.605 4.470 0.569 0.000 0.299 46 S C -1.449 173.300 174.600 0.248 0.000 1.087 46 S CA -0.668 57.586 58.200 0.090 0.000 1.012 46 S CB 0.807 64.064 63.200 0.095 0.000 1.044 46 S HN 0.869 nan 8.310 nan 0.000 0.485 47 F N 4.353 124.451 119.950 0.248 0.000 2.467 47 F HA 0.481 5.343 4.527 0.558 0.000 0.336 47 F C 0.073 176.069 175.800 0.326 0.000 1.123 47 F CA -0.885 57.270 58.000 0.258 0.000 0.964 47 F CB 0.911 39.969 39.000 0.096 0.000 1.136 47 F HN 0.628 nan 8.300 nan 0.000 0.447 48 c N 9.679 128.117 118.600 -0.270 0.000 2.551 48 c HA 0.433 5.345 4.570 0.569 0.000 0.378 48 c C -0.005 173.769 174.090 -0.527 0.000 1.101 48 c CA -0.813 55.175 56.329 -0.568 0.000 1.360 48 c CB -2.915 39.074 42.510 -0.869 0.000 1.895 48 c HN 0.690 nan 8.230 nan 0.000 0.540 57 W N 1.937 123.271 121.300 0.057 0.000 2.148 57 W HA 0.155 5.216 4.660 0.668 0.000 0.347 57 W C 1.798 178.383 176.519 0.110 0.000 1.288 57 W CA 0.714 58.105 57.345 0.077 0.000 1.252 57 W CB 0.865 30.380 29.460 0.091 0.000 1.156 57 W HN 0.943 nan 8.180 nan 0.000 0.580 58 S N 0.019 115.992 115.700 0.454 0.000 2.335 58 S HA -0.082 4.730 4.470 0.569 0.000 0.217 58 S C 0.226 174.976 174.600 0.249 0.000 1.032 58 S CA 0.803 59.196 58.200 0.320 0.000 0.985 58 S CB -0.247 63.160 63.200 0.345 0.000 0.896 58 S HN 0.486 nan 8.310 nan 0.000 0.445 59 D N 2.841 123.395 120.400 0.256 0.000 2.228 59 D HA 0.478 5.459 4.640 0.569 0.000 0.247 59 D C -2.551 173.860 176.300 0.186 0.000 0.995 59 D CA -1.564 52.548 54.000 0.187 0.000 0.903 59 D CB 1.648 42.549 40.800 0.167 0.000 1.205 59 D HN 0.280 nan 8.370 nan 0.000 0.459 60 P HA 0.197 nan 4.420 nan 0.000 0.276 60 P C -0.290 176.996 177.300 -0.022 0.000 1.261 60 P CA -0.677 62.462 63.100 0.064 0.000 0.800 60 P CB 1.016 32.743 31.700 0.045 0.000 1.066 61 L N 2.429 123.572 121.223 -0.132 0.000 2.456 61 L HA 0.254 4.936 4.340 0.569 0.000 0.272 61 L C -1.443 175.244 176.870 -0.305 0.000 1.189 61 L CA -0.924 53.686 54.840 -0.383 0.000 0.846 61 L CB -0.721 41.127 42.059 -0.350 0.000 1.111 61 L HN 0.393 nan 8.230 nan 0.000 0.475 62 P HA 0.336 nan 4.420 nan 0.000 0.297 62 P C -1.118 176.102 177.300 -0.134 0.000 1.307 62 P CA -0.690 62.295 63.100 -0.191 0.000 0.773 62 P CB 1.227 32.828 31.700 -0.164 0.000 1.265 63 E N -1.417 118.793 120.200 0.016 0.000 2.299 63 E HA 0.502 5.194 4.350 0.569 0.000 0.260 63 E C -1.062 175.569 176.600 0.053 0.000 0.944 63 E CA -0.728 55.685 56.400 0.021 0.000 0.815 63 E CB 1.562 31.293 29.700 0.052 0.000 1.252 63 E HN 0.292 nan 8.360 nan 0.000 0.418 64 c N 1.689 120.310 118.600 0.035 0.000 2.316 64 c HA 0.493 5.404 4.570 0.569 0.000 0.324 64 c C -0.437 173.765 174.090 0.186 0.000 1.226 64 c CA -0.747 55.637 56.329 0.092 0.000 1.450 64 c CB -0.240 42.271 42.510 0.002 0.000 2.123 64 c HN 0.560 nan 8.230 nan 0.000 0.454 65 R N 1.539 122.138 120.500 0.165 0.000 2.540 65 R HA 0.473 5.155 4.340 0.569 0.000 0.287 65 R C -0.032 176.230 176.300 -0.063 0.000 0.980 65 R CA -0.346 55.798 56.100 0.074 0.000 0.966 65 R CB 0.713 30.987 30.300 -0.043 0.000 1.106 65 R HN 0.762 nan 8.270 nan 0.000 0.480 66 E N 2.950 122.903 120.200 -0.411 0.000 2.290 66 E HA 0.109 4.800 4.350 0.569 0.000 0.277 66 E C -0.513 175.629 176.600 -0.762 0.000 1.035 66 E CA -0.310 55.437 56.400 -1.088 0.000 0.873 66 E CB 0.599 29.522 29.700 -1.295 0.000 1.029 66 E HN 0.416 nan 8.360 nan 0.000 0.419 67 I N 4.616 124.800 120.570 -0.643 0.000 2.529 67 I HA 0.069 4.580 4.170 0.569 0.000 0.284 67 I C -0.488 175.306 176.117 -0.537 0.000 1.082 67 I CA -0.046 61.018 61.300 -0.394 0.000 1.406 67 I CB 0.269 38.129 38.000 -0.233 0.000 1.405 67 I HN 0.522 nan 8.210 nan 0.000 0.548 68 Y N 3.858 124.076 120.300 -0.137 0.000 2.524 68 Y HA 0.430 5.324 4.550 0.573 0.000 0.344 68 Y C -0.067 175.777 175.900 -0.092 0.000 1.012 68 Y CA -0.730 57.310 58.100 -0.100 0.000 1.068 68 Y CB 1.741 40.157 38.460 -0.072 0.000 1.249 68 Y HN 0.465 nan 8.280 nan 0.000 0.468 69 c N 5.066 123.702 118.600 0.061 0.000 2.358 69 c HA 0.484 5.395 4.570 0.569 0.000 0.342 69 c C -1.923 172.230 174.090 0.106 0.000 1.234 69 c CA -1.527 54.699 56.329 -0.172 0.000 1.969 69 c CB 0.633 42.622 42.510 -0.868 0.000 2.346 69 c HN 0.527 nan 8.230 nan 0.000 0.525 70 P HA 0.143 nan 4.420 nan 0.000 0.269 70 P C -0.422 177.195 177.300 0.527 0.000 1.217 70 P CA 0.166 63.445 63.100 0.298 0.000 0.783 70 P CB 0.471 32.319 31.700 0.248 0.000 0.898 71 A N 3.586 126.624 122.820 0.362 0.000 2.587 71 A HA 0.161 4.822 4.320 0.569 0.000 0.233 71 A C -1.619 176.114 177.584 0.248 0.000 1.049 71 A CA -0.602 51.632 52.037 0.328 0.000 0.754 71 A CB -1.556 17.539 19.000 0.158 0.000 0.977 71 A HN 0.473 nan 8.150 nan 0.000 0.509 72 P HA 0.218 nan 4.420 nan 0.000 0.272 72 P C -2.530 174.593 177.300 -0.295 0.000 1.223 72 P CA -0.976 61.751 63.100 -0.623 0.000 0.784 72 P CB -0.169 30.958 31.700 -0.955 0.000 0.923 73 P HA 0.171 nan 4.420 nan 0.000 0.274 73 P C -0.394 176.872 177.300 -0.057 0.000 1.237 73 P CA -0.062 62.951 63.100 -0.146 0.000 0.793 73 P CB 0.664 32.257 31.700 -0.178 0.000 0.977 74 Q N 0.506 120.274 119.800 -0.052 0.000 2.204 74 Q HA 0.624 5.305 4.340 0.569 0.000 0.254 74 Q C 0.251 176.202 176.000 -0.081 0.000 0.981 74 Q CA -0.748 55.047 55.803 -0.014 0.000 0.897 74 Q CB 1.620 30.340 28.738 -0.030 0.000 1.273 74 Q HN 0.554 nan 8.270 nan 0.000 0.464 75 I N -2.794 117.726 120.570 -0.083 0.000 3.042 75 I HA 0.549 5.061 4.170 0.569 0.000 0.310 75 I C -0.817 175.214 176.117 -0.144 0.000 1.117 75 I CA -1.097 60.107 61.300 -0.159 0.000 1.003 75 I CB 2.384 40.231 38.000 -0.255 0.000 1.228 75 I HN 0.163 nan 8.210 nan 0.000 0.443 76 D N 3.105 123.401 120.400 -0.174 0.000 2.304 76 D HA 0.187 5.168 4.640 0.569 0.000 0.250 76 D C -0.250 175.861 176.300 -0.315 0.000 1.107 76 D CA 0.345 54.225 54.000 -0.201 0.000 0.885 76 D CB 0.673 41.364 40.800 -0.183 0.000 1.192 76 D HN 0.675 nan 8.370 nan 0.000 0.436 77 N N 0.966 119.446 118.700 -0.365 0.000 2.738 77 N HA -0.146 4.936 4.740 0.569 0.000 0.249 77 N C -0.028 175.260 175.510 -0.369 0.000 1.047 77 N CA 1.162 53.867 53.050 -0.575 0.000 0.707 77 N CB -1.096 36.526 38.487 -1.442 0.000 0.937 77 N HN 0.674 nan 8.380 nan 0.000 0.545 78 G N -0.566 108.117 108.800 -0.194 0.000 2.596 78 G HA2 0.575 4.877 3.960 0.569 0.000 0.296 78 G HA3 0.575 4.877 3.960 0.569 0.000 0.296 78 G C -0.478 174.405 174.900 -0.028 0.000 1.513 78 G CA -0.661 44.382 45.100 -0.096 0.000 0.851 78 G HN 0.327 nan 8.290 nan 0.000 0.548 79 I N -1.669 118.900 120.570 -0.001 0.000 3.206 79 I HA 0.793 5.305 4.170 0.569 0.000 0.313 79 I C -0.879 175.190 176.117 -0.080 0.000 1.103 79 I CA -1.740 59.547 61.300 -0.021 0.000 0.985 79 I CB 2.450 40.425 38.000 -0.042 0.000 1.240 79 I HN 0.357 nan 8.210 nan 0.000 0.464 80 I N 1.977 122.440 120.570 -0.179 0.000 2.378 80 I HA 0.279 4.790 4.170 0.569 0.000 0.291 80 I C -0.382 175.616 176.117 -0.198 0.000 0.992 80 I CA -0.501 60.581 61.300 -0.364 0.000 1.154 80 I CB 1.768 39.513 38.000 -0.426 0.000 1.315 80 I HN 0.612 nan 8.210 nan 0.000 0.448 81 Q N 4.606 124.298 119.800 -0.180 0.000 2.296 81 Q HA 0.292 4.973 4.340 0.569 0.000 0.262 81 Q C 0.748 176.714 176.000 -0.057 0.000 0.981 81 Q CA -0.253 55.499 55.803 -0.086 0.000 0.905 81 Q CB 1.007 29.714 28.738 -0.051 0.000 1.186 81 Q HN 0.916 nan 8.270 nan 0.000 0.399 82 G N 2.768 111.549 108.800 -0.031 0.000 2.334 82 G HA2 -0.327 3.975 3.960 0.569 0.000 0.279 82 G HA3 -0.327 3.975 3.960 0.569 0.000 0.279 82 G C -0.226 174.681 174.900 0.012 0.000 0.918 82 G CA 0.428 45.523 45.100 -0.008 0.000 1.314 82 G HN 0.710 nan 8.290 nan 0.000 0.463 83 E N 0.218 120.421 120.200 0.006 0.000 2.257 83 E HA 0.384 5.075 4.350 0.569 0.000 0.278 83 E C 1.141 177.774 176.600 0.055 0.000 1.049 83 E CA -0.657 55.782 56.400 0.065 0.000 0.876 83 E CB 0.480 30.193 29.700 0.022 0.000 1.035 83 E HN 0.459 nan 8.360 nan 0.000 0.419 84 R N 2.527 123.062 120.500 0.059 0.000 2.517 84 R HA 0.139 4.821 4.340 0.569 0.000 0.250 84 R C 0.593 176.800 176.300 -0.156 0.000 1.213 84 R CA -0.218 55.810 56.100 -0.119 0.000 1.146 84 R CB 0.335 30.464 30.300 -0.285 0.000 1.279 84 R HN 0.541 nan 8.270 nan 0.000 0.597 85 D N -0.418 119.850 120.400 -0.220 0.000 2.149 85 D HA -0.007 4.974 4.640 0.569 0.000 0.206 85 D C 0.123 176.162 176.300 -0.434 0.000 0.967 85 D CA 1.488 55.309 54.000 -0.299 0.000 0.848 85 D CB 0.099 40.698 40.800 -0.336 0.000 0.998 85 D HN 0.299 nan 8.370 nan 0.000 0.474 86 H N -1.393 117.533 119.070 -0.241 0.000 2.771 86 H HA 0.376 5.275 4.556 0.572 0.000 0.367 86 H C -0.912 174.205 175.328 -0.351 0.000 1.172 86 H CA -0.456 55.487 56.048 -0.175 0.000 1.186 86 H CB 1.300 30.967 29.762 -0.158 0.000 1.790 86 H HN -0.055 nan 8.280 nan 0.000 0.556 87 Y N -0.366 120.158 120.300 0.372 0.000 2.331 87 Y HA 0.401 5.292 4.550 0.568 0.000 0.326 87 Y C 0.630 176.585 175.900 0.092 0.000 1.020 87 Y CA -0.634 57.592 58.100 0.210 0.000 1.136 87 Y CB 1.973 40.536 38.460 0.171 0.000 1.157 87 Y HN 0.775 nan 8.280 nan 0.000 0.444 88 G N 0.909 109.791 108.800 0.136 0.000 2.671 88 G HA2 0.210 4.512 3.960 0.569 0.000 0.275 88 G HA3 0.210 4.512 3.960 0.569 0.000 0.275 88 G C -1.404 173.510 174.900 0.023 0.000 1.368 88 G CA -0.682 44.402 45.100 -0.027 0.000 1.044 88 G HN 0.539 nan 8.290 nan 0.000 0.543 89 Y N 0.462 120.696 120.300 -0.110 0.000 2.805 89 Y HA 0.137 5.033 4.550 0.577 0.000 0.337 89 Y C 1.710 177.614 175.900 0.006 0.000 1.252 89 Y CA 0.563 58.626 58.100 -0.061 0.000 1.515 89 Y CB 0.479 38.905 38.460 -0.055 0.000 1.305 89 Y HN 0.642 nan 8.280 nan 0.000 0.600 90 R N 0.855 121.019 120.500 -0.559 0.000 3.961 90 R HA -0.281 4.400 4.340 0.569 0.000 0.457 90 R C -0.090 176.168 176.300 -0.071 0.000 0.854 90 R CA 1.635 57.440 56.100 -0.491 0.000 1.601 90 R CB -1.249 28.588 30.300 -0.770 0.000 2.259 90 R HN 0.949 nan 8.270 nan 0.000 0.486 91 Q N 0.913 120.734 119.800 0.035 0.000 2.395 91 Q HA 0.217 4.899 4.340 0.569 0.000 0.271 91 Q C 0.555 176.755 176.000 0.334 0.000 1.026 91 Q CA 1.017 56.948 55.803 0.214 0.000 0.900 91 Q CB 0.945 29.870 28.738 0.312 0.000 1.266 91 Q HN 0.382 nan 8.270 nan 0.000 0.430 92 S N -0.135 115.777 115.700 0.353 0.000 2.570 92 S HA 0.709 5.520 4.470 0.569 0.000 0.286 92 S C -0.696 173.976 174.600 0.120 0.000 1.099 92 S CA -0.859 57.488 58.200 0.245 0.000 0.913 92 S CB 1.668 64.986 63.200 0.197 0.000 1.085 92 S HN 0.381 nan 8.310 nan 0.000 0.480 93 V N 0.451 120.296 119.914 -0.116 0.000 2.555 93 V HA 0.784 5.246 4.120 0.569 0.000 0.302 93 V C -0.216 175.671 176.094 -0.345 0.000 1.038 93 V CA -0.545 61.569 62.300 -0.309 0.000 0.887 93 V CB 1.273 32.691 31.823 -0.675 0.000 0.991 93 V HN 0.928 nan 8.190 nan 0.000 0.434 94 T N 3.639 117.987 114.554 -0.343 0.000 2.812 94 T HA 0.663 5.355 4.350 0.569 0.000 0.282 94 T C -1.037 173.385 174.700 -0.463 0.000 0.990 94 T CA -0.101 61.841 62.100 -0.264 0.000 0.960 94 T CB 0.767 69.632 68.868 -0.005 0.000 0.948 94 T HN 0.563 nan 8.240 nan 0.000 0.438 95 Y N 1.199 121.305 120.300 -0.323 0.000 2.403 95 Y HA 0.688 5.579 4.550 0.569 0.000 0.323 95 Y C 0.432 176.089 175.900 -0.405 0.000 1.226 95 Y CA -0.966 56.942 58.100 -0.319 0.000 1.235 95 Y CB 1.348 39.631 38.460 -0.294 0.000 1.248 95 Y HN 0.723 nan 8.280 nan 0.000 0.489 96 A N 0.963 123.740 122.820 -0.072 0.000 2.437 96 A HA 0.589 5.250 4.320 0.569 0.000 0.293 96 A C -1.113 176.462 177.584 -0.015 0.000 1.038 96 A CA -0.761 51.238 52.037 -0.063 0.000 0.708 96 A CB 0.149 19.136 19.000 -0.020 0.000 1.251 96 A HN 0.841 nan 8.150 nan 0.000 0.409 97 c N 2.017 120.619 118.600 0.003 0.000 2.656 97 c HA 0.279 5.190 4.570 0.569 0.000 0.391 97 c C 0.945 175.075 174.090 0.066 0.000 1.300 97 c CA -0.596 55.750 56.329 0.028 0.000 2.302 97 c CB -0.234 42.330 42.510 0.090 0.000 2.655 97 c HN 0.858 nan 8.230 nan 0.000 0.656 98 N N 1.091 119.840 118.700 0.083 0.000 2.445 98 N HA 0.125 5.207 4.740 0.569 0.000 0.264 98 N C -0.195 175.453 175.510 0.230 0.000 1.227 98 N CA -0.302 52.827 53.050 0.132 0.000 0.963 98 N CB 0.381 38.922 38.487 0.090 0.000 1.188 98 N HN 0.589 nan 8.380 nan 0.000 0.491 99 K N 0.414 120.904 120.400 0.150 0.000 2.366 99 K HA -0.004 4.658 4.320 0.569 0.000 0.272 99 K C 0.702 177.360 176.600 0.096 0.000 1.151 99 K CA 0.889 57.238 56.287 0.102 0.000 1.173 99 K CB -0.788 31.750 32.500 0.064 0.000 0.853 99 K HN 0.757 nan 8.250 nan 0.000 0.473 100 G N 3.380 112.193 108.800 0.022 0.000 2.211 100 G HA2 -0.197 4.104 3.960 0.569 0.000 0.201 100 G HA3 -0.197 4.104 3.960 0.569 0.000 0.201 100 G C -0.379 174.300 174.900 -0.368 0.000 0.997 100 G CA -0.422 44.578 45.100 -0.166 0.000 0.652 100 G HN 0.489 nan 8.290 nan 0.000 0.500 101 F N 1.546 121.492 119.950 -0.007 0.000 2.523 101 F HA 0.713 5.582 4.527 0.570 0.000 0.329 101 F C 0.710 176.505 175.800 -0.008 0.000 1.061 101 F CA 0.053 58.046 58.000 -0.010 0.000 0.967 101 F CB 2.243 41.233 39.000 -0.016 0.000 1.218 101 F HN 0.127 nan 8.300 nan 0.000 0.480 102 T N 0.318 114.981 114.554 0.181 0.000 2.812 102 T HA 0.442 5.134 4.350 0.569 0.000 0.282 102 T C -0.540 174.214 174.700 0.090 0.000 0.990 102 T CA -0.821 61.339 62.100 0.100 0.000 0.960 102 T CB 1.268 70.166 68.868 0.050 0.000 0.948 102 T HN 0.699 nan 8.240 nan 0.000 0.438 103 M N 5.023 124.660 119.600 0.061 0.000 2.217 103 M HA 0.343 5.165 4.480 0.569 0.000 0.352 103 M C -1.209 175.101 176.300 0.018 0.000 1.376 103 M CA -0.370 54.945 55.300 0.025 0.000 1.107 103 M CB 0.042 32.647 32.600 0.009 0.000 1.723 103 M HN 0.561 nan 8.290 nan 0.000 0.461 104 I N 4.335 124.902 120.570 -0.005 0.000 2.493 104 I HA 0.759 5.270 4.170 0.569 0.000 0.298 104 I C 0.710 176.809 176.117 -0.030 0.000 0.998 104 I CA -0.097 61.199 61.300 -0.007 0.000 1.137 104 I CB 0.569 38.565 38.000 -0.007 0.000 1.310 104 I HN 0.955 nan 8.210 nan 0.000 0.445 105 G N 5.593 114.383 108.800 -0.017 0.000 2.582 105 G HA2 -0.139 4.162 3.960 0.569 0.000 0.222 105 G HA3 -0.139 4.162 3.960 0.569 0.000 0.222 105 G C -0.687 174.209 174.900 -0.006 0.000 1.311 105 G CA -0.760 44.325 45.100 -0.027 0.000 0.915 105 G HN 0.615 nan 8.290 nan 0.000 0.528 106 E N -0.514 119.682 120.200 -0.008 0.000 2.283 106 E HA 0.324 5.015 4.350 0.569 0.000 0.278 106 E C 1.202 177.826 176.600 0.040 0.000 1.027 106 E CA -0.670 55.752 56.400 0.036 0.000 0.843 106 E CB 0.976 30.706 29.700 0.048 0.000 1.062 106 E HN 0.577 nan 8.360 nan 0.000 0.401 107 H N 1.832 120.907 119.070 0.010 0.000 2.390 107 H HA -0.113 4.784 4.556 0.569 0.000 0.298 107 H C -0.033 175.312 175.328 0.028 0.000 1.106 107 H CA 1.545 57.607 56.048 0.024 0.000 1.297 107 H CB 0.449 30.225 29.762 0.024 0.000 1.375 107 H HN 0.428 nan 8.280 nan 0.000 0.509 108 S N 0.551 116.300 115.700 0.081 0.000 2.533 108 S HA 0.451 5.262 4.470 0.569 0.000 0.271 108 S C -0.407 174.000 174.600 -0.321 0.000 1.143 108 S CA -1.046 57.104 58.200 -0.083 0.000 0.891 108 S CB 2.302 65.446 63.200 -0.094 0.000 1.105 108 S HN 0.300 nan 8.310 nan 0.000 0.468 109 I N -0.226 120.170 120.570 -0.290 0.000 2.525 109 I HA 0.667 5.179 4.170 0.569 0.000 0.301 109 I C -1.755 174.214 176.117 -0.248 0.000 0.992 109 I CA -0.942 60.213 61.300 -0.242 0.000 1.162 109 I CB 0.833 38.825 38.000 -0.013 0.000 1.332 109 I HN 0.793 nan 8.210 nan 0.000 0.458 110 Y N 3.813 124.280 120.300 0.278 0.000 2.409 110 Y HA 0.397 5.288 4.550 0.569 0.000 0.339 110 Y C 0.492 176.517 175.900 0.208 0.000 1.033 110 Y CA -0.689 57.555 58.100 0.240 0.000 1.094 110 Y CB 1.405 39.926 38.460 0.102 0.000 1.210 110 Y HN 0.777 nan 8.280 nan 0.000 0.456 111 c N 4.081 122.751 118.600 0.115 0.000 2.629 111 c HA 0.574 5.486 4.570 0.569 0.000 0.410 111 c C 0.689 174.727 174.090 -0.086 0.000 1.339 111 c CA 0.153 56.262 56.329 -0.367 0.000 1.810 111 c CB -1.639 40.539 42.510 -0.554 0.000 2.549 111 c HN 0.954 nan 8.230 nan 0.000 0.589 112 T N 3.116 117.621 114.554 -0.082 0.000 2.905 112 T HA 0.713 5.404 4.350 0.569 0.000 0.283 112 T C -0.423 174.283 174.700 0.010 0.000 1.031 112 T CA -0.366 61.765 62.100 0.051 0.000 1.002 112 T CB 1.370 70.282 68.868 0.073 0.000 1.200 112 T HN 1.478 nan 8.240 nan 0.000 0.560 113 V N -1.680 118.256 119.914 0.037 0.000 2.380 113 V HA 0.876 5.338 4.120 0.569 0.000 0.286 113 V C -0.336 175.747 176.094 -0.019 0.000 1.015 113 V CA -0.675 61.610 62.300 -0.024 0.000 0.834 113 V CB 0.142 31.919 31.823 -0.076 0.000 1.009 113 V HN 1.293 nan 8.190 nan 0.000 0.428 114 N N 2.156 120.847 118.700 -0.015 0.000 2.442 114 N HA 0.631 5.712 4.740 0.569 0.000 0.274 114 N C 0.630 176.137 175.510 -0.005 0.000 1.002 114 N CA 0.014 53.061 53.050 -0.004 0.000 0.910 114 N CB 1.283 nan 38.487 nan 0.000 1.244 114 N HN 2.364 nan 8.380 nan 0.000 0.492 115 N N 1.581 120.277 118.700 -0.007 0.000 2.714 115 N HA -0.126 4.955 4.740 0.569 0.000 0.253 115 N C 0.416 175.923 175.510 -0.003 0.000 1.024 115 N CA 1.028 54.076 53.050 -0.003 0.000 0.726 115 N CB -2.243 36.245 38.487 0.003 0.000 0.908 115 N HN 1.194 nan 8.380 nan 0.000 0.542 116 D N -2.902 117.491 120.400 -0.012 0.000 2.708 116 D HA -0.034 4.948 4.640 0.569 0.000 0.236 116 D C 0.345 176.640 176.300 -0.009 0.000 1.146 116 D CA 2.384 56.377 54.000 -0.012 0.000 0.662 116 D CB -1.579 39.224 40.800 0.006 0.000 1.059 116 D HN 2.000 nan 8.370 nan 0.000 0.428 117 E N -0.286 119.904 120.200 -0.016 0.000 2.294 117 E HA 0.618 5.310 4.350 0.569 0.000 0.272 117 E C 0.308 176.890 176.600 -0.031 0.000 0.896 117 E CA -0.411 55.982 56.400 -0.011 0.000 0.802 117 E CB 0.922 30.625 29.700 0.006 0.000 1.267 117 E HN 0.340 nan 8.360 nan 0.000 0.406 118 G N 0.980 109.750 108.800 -0.049 0.000 2.367 118 G HA2 0.544 4.845 3.960 0.569 0.000 0.280 118 G HA3 0.544 4.845 3.960 0.569 0.000 0.280 118 G C 0.200 175.025 174.900 -0.126 0.000 1.175 118 G CA 0.793 45.833 45.100 -0.101 0.000 1.001 118 G HN 1.042 nan 8.290 nan 0.000 0.437 119 E N 2.121 122.245 120.200 -0.127 0.000 2.256 119 E HA 0.581 5.273 4.350 0.569 0.000 0.267 119 E C -0.756 175.763 176.600 -0.136 0.000 0.892 119 E CA -1.151 55.198 56.400 -0.084 0.000 0.775 119 E CB 1.062 30.772 29.700 0.016 0.000 1.207 119 E HN 0.626 nan 8.360 nan 0.000 0.420 120 W N 1.342 122.673 121.300 0.052 0.000 2.150 120 W HA 0.264 5.268 4.660 0.574 0.000 0.341 120 W C 2.149 178.702 176.519 0.056 0.000 1.276 120 W CA 0.701 58.073 57.345 0.044 0.000 1.238 120 W CB 1.185 30.650 29.460 0.009 0.000 1.128 120 W HN 0.892 nan 8.180 nan 0.000 0.581 121 S N 1.576 117.477 115.700 0.335 0.000 2.369 121 S HA -0.047 4.764 4.470 0.569 0.000 0.225 121 S C 0.886 175.600 174.600 0.190 0.000 1.043 121 S CA 1.233 59.581 58.200 0.246 0.000 1.074 121 S CB -0.835 62.554 63.200 0.315 0.000 0.962 121 S HN 0.691 nan 8.310 nan 0.000 0.433 122 G N 0.698 109.605 108.800 0.177 0.000 2.870 122 G HA2 0.630 4.931 3.960 0.569 0.000 0.299 122 G HA3 0.630 4.931 3.960 0.569 0.000 0.299 122 G C -3.233 171.698 174.900 0.052 0.000 1.324 122 G CA -0.922 44.239 45.100 0.101 0.000 0.808 122 G HN 0.382 nan 8.290 nan 0.000 0.535 123 P HA 0.367 nan 4.420 nan 0.000 0.282 123 P C -2.502 174.707 177.300 -0.151 0.000 1.249 123 P CA -1.073 61.987 63.100 -0.066 0.000 0.806 123 P CB 1.203 32.869 31.700 -0.056 0.000 0.984 124 P HA 0.119 nan 4.420 nan 0.000 0.269 124 P C -2.202 174.842 177.300 -0.427 0.000 1.217 124 P CA -0.781 62.020 63.100 -0.499 0.000 0.783 124 P CB -0.827 30.449 31.700 -0.708 0.000 0.898 125 P HA 0.147 nan 4.420 nan 0.000 0.277 125 P C -0.501 176.625 177.300 -0.290 0.000 1.276 125 P CA 0.032 62.952 63.100 -0.300 0.000 0.788 125 P CB 0.901 32.457 31.700 -0.239 0.000 1.114 126 E N -0.592 119.502 120.200 -0.177 0.000 2.238 126 E HA 0.391 5.083 4.350 0.569 0.000 0.267 126 E C -1.504 175.041 176.600 -0.092 0.000 0.887 126 E CA -0.714 55.600 56.400 -0.143 0.000 0.769 126 E CB 1.487 31.129 29.700 -0.097 0.000 1.187 126 E HN 0.357 nan 8.360 nan 0.000 0.416 127 c N 3.770 122.312 118.600 -0.096 0.000 2.329 127 c HA 0.611 5.523 4.570 0.569 0.000 0.329 127 c C 0.173 174.322 174.090 0.099 0.000 1.275 127 c CA -0.582 55.734 56.329 -0.021 0.000 1.726 127 c CB 0.556 42.986 42.510 -0.134 0.000 2.291 127 c HN 0.742 nan 8.230 nan 0.000 0.514 128 R N 1.158 121.802 120.500 0.240 0.000 2.919 128 R HA 0.714 5.396 4.340 0.569 0.000 0.260 128 R C 0.169 176.660 176.300 0.318 0.000 1.067 128 R CA -0.257 56.009 56.100 0.276 0.000 1.003 128 R CB 1.622 31.988 30.300 0.110 0.000 1.192 128 R HN 0.891 nan 8.270 nan 0.000 0.488 129 G N 0.000 108.852 108.800 0.086 0.000 5.446 129 G HA2 0.000 4.302 3.960 0.569 0.000 0.244 129 G HA3 0.000 4.302 3.960 0.569 0.000 0.244 129 G CA 0.000 44.942 45.100 -0.264 0.000 0.502 129 G HN 0.000 nan 8.290 nan 0.000 0.925