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 3gwn_1_A DATA FIRST_RESID 32 DATA SEQUENCE ANGLITKIWG TAGWTFNHAV TFGYPLNPTS DDKRRYKNYF ISLGDVLPCR DATA SEQUENCE LCRESYKKFI TTGKTALTNE VLRNRHTLTK WFYDVHNAVN NKLEVDYGLS DATA SEQUENCE YEDVVNKYES FRA 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.576 177.584 -0.014 0.000 1.274 32 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 32 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 33 N N 0.825 119.512 118.700 -0.023 0.000 2.299 33 N HA 0.112 4.741 4.740 -0.185 0.000 0.187 33 N C 1.009 176.489 175.510 -0.051 0.000 1.099 33 N CA 0.938 53.964 53.050 -0.041 0.000 0.867 33 N CB 0.589 39.044 38.487 -0.054 0.000 0.974 33 N HN 0.546 nan 8.380 nan 0.000 0.477 34 G N 0.497 109.280 108.800 -0.027 0.000 2.572 34 G HA2 0.538 4.387 3.960 -0.185 0.000 0.261 34 G HA3 0.538 4.387 3.960 -0.185 0.000 0.261 34 G C -0.476 174.437 174.900 0.022 0.000 1.197 34 G CA -0.277 44.813 45.100 -0.016 0.000 0.870 34 G HN 0.057 nan 8.290 nan 0.000 0.548 35 L N 0.681 121.948 121.223 0.074 0.000 2.381 35 L HA 0.437 4.666 4.340 -0.185 0.000 0.268 35 L C 0.524 177.602 176.870 0.345 0.000 0.997 35 L CA -1.088 53.851 54.840 0.165 0.000 0.818 35 L CB 2.181 44.324 42.059 0.140 0.000 1.310 35 L HN 0.632 nan 8.230 nan 0.000 0.416 36 I N -1.401 119.306 120.570 0.228 0.000 2.752 36 I HA 0.050 4.109 4.170 -0.185 0.000 0.287 36 I C 1.377 177.567 176.117 0.122 0.000 1.188 36 I CA -0.203 61.198 61.300 0.167 0.000 1.427 36 I CB 0.980 39.028 38.000 0.079 0.000 1.365 36 I HN 0.850 nan 8.210 nan 0.000 0.585 37 T N 1.066 115.564 114.554 -0.094 0.000 2.977 37 T HA -0.177 4.063 4.350 -0.185 0.000 0.271 37 T C 1.555 175.978 174.700 -0.462 0.000 1.105 37 T CA 1.307 63.029 62.100 -0.631 0.000 1.116 37 T CB -0.304 68.234 68.868 -0.549 0.000 0.878 37 T HN 0.860 nan 8.240 nan 0.000 0.509 38 K N 0.331 120.626 120.400 -0.175 0.000 2.113 38 K HA -0.100 4.109 4.320 -0.185 0.000 0.208 38 K C 2.037 178.598 176.600 -0.064 0.000 1.047 38 K CA 1.451 57.684 56.287 -0.092 0.000 0.928 38 K CB -0.290 32.196 32.500 -0.025 0.000 0.716 38 K HN 0.413 nan 8.250 nan 0.000 0.446 39 I N 0.482 121.041 120.570 -0.019 0.000 2.852 39 I HA -0.100 3.959 4.170 -0.185 0.000 0.264 39 I C 1.472 177.663 176.117 0.123 0.000 1.179 39 I CA 0.457 61.798 61.300 0.069 0.000 1.480 39 I CB 0.074 38.154 38.000 0.134 0.000 1.111 39 I HN 0.399 nan 8.210 nan 0.000 0.441 40 W N -1.052 120.246 121.300 -0.003 0.000 2.773 40 W HA 0.489 5.037 4.660 -0.188 0.000 0.297 40 W C 1.504 178.005 176.519 -0.029 0.000 1.050 40 W CA 0.446 57.776 57.345 -0.025 0.000 1.467 40 W CB -1.215 28.212 29.460 -0.055 0.000 0.977 40 W HN 0.056 nan 8.180 nan 0.000 0.573 41 G N 2.679 111.048 108.800 -0.719 0.000 2.511 41 G HA2 -0.284 3.566 3.960 -0.185 0.000 0.216 41 G HA3 -0.284 3.566 3.960 -0.185 0.000 0.216 41 G C 1.432 176.269 174.900 -0.106 0.000 1.218 41 G CA 2.804 47.521 45.100 -0.639 0.000 0.788 41 G HN 0.189 nan 8.290 nan 0.000 0.560 42 T N 1.757 116.331 114.554 0.034 0.000 2.746 42 T HA -0.004 4.235 4.350 -0.185 0.000 0.267 42 T C 2.786 177.619 174.700 0.222 0.000 1.039 42 T CA 1.683 63.903 62.100 0.199 0.000 1.142 42 T CB -0.452 68.494 68.868 0.130 0.000 0.866 42 T HN 0.403 nan 8.240 nan 0.000 0.444 43 A N 1.462 124.372 122.820 0.150 0.000 1.908 43 A HA 0.078 4.288 4.320 -0.185 0.000 0.218 43 A C 2.649 180.371 177.584 0.230 0.000 1.181 43 A CA 1.921 54.064 52.037 0.176 0.000 0.627 43 A CB -1.413 17.663 19.000 0.126 0.000 0.818 43 A HN 0.516 nan 8.150 nan 0.000 0.445 44 G N -1.581 107.324 108.800 0.175 0.000 2.418 44 G HA2 -0.247 3.602 3.960 -0.185 0.000 0.217 44 G HA3 -0.247 3.602 3.960 -0.185 0.000 0.217 44 G C 1.442 176.435 174.900 0.155 0.000 1.158 44 G CA 0.934 46.115 45.100 0.135 0.000 0.771 44 G HN 0.682 nan 8.290 nan 0.000 0.545 45 W N 0.799 122.228 121.300 0.214 0.000 2.379 45 W HA 0.011 4.555 4.660 -0.193 0.000 0.307 45 W C 3.112 179.886 176.519 0.424 0.000 1.200 45 W CA 1.252 58.734 57.345 0.229 0.000 1.297 45 W CB -0.552 28.972 29.460 0.107 0.000 1.140 45 W HN 0.043 nan 8.180 nan 0.000 0.507 46 T N 0.681 115.615 114.554 0.632 0.000 2.684 46 T HA -0.295 3.944 4.350 -0.185 0.000 0.267 46 T C 1.419 176.415 174.700 0.493 0.000 1.036 46 T CA 1.716 64.155 62.100 0.566 0.000 1.148 46 T CB -0.776 68.318 68.868 0.377 0.000 0.863 46 T HN 0.093 nan 8.240 nan 0.000 0.436 47 F N 2.642 122.752 119.950 0.266 0.000 2.134 47 F HA -0.068 4.352 4.527 -0.179 0.000 0.299 47 F C 2.107 178.010 175.800 0.173 0.000 1.097 47 F CA 1.093 59.202 58.000 0.180 0.000 1.264 47 F CB -0.449 38.617 39.000 0.109 0.000 1.001 47 F HN 0.065 nan 8.300 nan 0.000 0.479 48 N N -0.715 118.033 118.700 0.079 0.000 2.331 48 N HA -0.157 4.472 4.740 -0.185 0.000 0.180 48 N C 1.808 177.251 175.510 -0.112 0.000 1.019 48 N CA 0.948 53.918 53.050 -0.133 0.000 0.881 48 N CB -0.518 37.957 38.487 -0.020 0.000 0.972 48 N HN 0.443 nan 8.380 nan 0.000 0.435 49 H N 0.966 120.184 119.070 0.247 0.000 2.389 49 H HA 0.068 4.513 4.556 -0.185 0.000 0.299 49 H C 1.943 177.236 175.328 -0.060 0.000 1.081 49 H CA 1.167 57.304 56.048 0.149 0.000 1.345 49 H CB -0.031 29.694 29.762 -0.061 0.000 1.393 49 H HN 0.192 nan 8.280 nan 0.000 0.520 50 A N 0.660 123.507 122.820 0.045 0.000 1.902 50 A HA -0.122 4.087 4.320 -0.185 0.000 0.217 50 A C 2.830 180.449 177.584 0.060 0.000 1.181 50 A CA 1.537 53.641 52.037 0.112 0.000 0.623 50 A CB -0.877 18.210 19.000 0.146 0.000 0.818 50 A HN 0.212 nan 8.150 nan 0.000 0.443 51 V N 0.734 120.553 119.914 -0.157 0.000 2.332 51 V HA -0.270 3.739 4.120 -0.185 0.000 0.248 51 V C 3.028 179.214 176.094 0.154 0.000 1.055 51 V CA 2.534 64.748 62.300 -0.143 0.000 1.038 51 V CB -1.398 30.186 31.823 -0.398 0.000 0.651 51 V HN 0.870 nan 8.190 nan 0.000 0.450 52 T N -2.377 112.272 114.554 0.159 0.000 2.867 52 T HA -0.155 4.084 4.350 -0.185 0.000 0.268 52 T C 1.638 176.346 174.700 0.013 0.000 1.057 52 T CA 1.325 63.485 62.100 0.101 0.000 1.136 52 T CB -0.555 68.313 68.868 -0.001 0.000 0.874 52 T HN 0.361 nan 8.240 nan 0.000 0.466 53 F N 1.793 121.808 119.950 0.108 0.000 2.748 53 F HA 0.371 4.798 4.527 -0.167 0.000 0.299 53 F C 2.414 178.305 175.800 0.151 0.000 1.154 53 F CA 0.262 58.342 58.000 0.133 0.000 1.446 53 F CB -0.185 38.894 39.000 0.132 0.000 1.112 53 F HN 0.358 nan 8.300 nan 0.000 0.584 54 G N -1.899 107.070 108.800 0.282 0.000 2.939 54 G HA2 -0.132 3.717 3.960 -0.185 0.000 0.210 54 G HA3 -0.132 3.717 3.960 -0.185 0.000 0.210 54 G C 0.096 175.125 174.900 0.215 0.000 1.160 54 G CA -0.123 45.117 45.100 0.234 0.000 0.770 54 G HN 0.199 nan 8.290 nan 0.000 0.543 55 Y N 2.173 122.466 120.300 -0.011 0.000 2.497 55 Y HA 0.311 4.750 4.550 -0.185 0.000 0.334 55 Y C -1.990 173.816 175.900 -0.156 0.000 1.199 55 Y CA -2.452 55.481 58.100 -0.278 0.000 1.425 55 Y CB 0.731 38.955 38.460 -0.394 0.000 1.291 55 Y HN -0.039 nan 8.280 nan 0.000 0.562 56 P HA 0.015 nan 4.420 nan 0.000 0.269 56 P C 0.612 177.716 177.300 -0.326 0.000 1.215 56 P CA 0.270 63.142 63.100 -0.380 0.000 0.780 56 P CB 0.679 32.123 31.700 -0.428 0.000 0.898 57 L N 1.374 122.508 121.223 -0.149 0.000 2.093 57 L HA -0.108 4.122 4.340 -0.185 0.000 0.208 57 L C 0.352 177.159 176.870 -0.105 0.000 1.085 57 L CA 1.689 56.483 54.840 -0.077 0.000 0.755 57 L CB -0.476 41.567 42.059 -0.026 0.000 0.904 57 L HN 0.470 nan 8.230 nan 0.000 0.435 58 N N -0.009 118.608 118.700 -0.138 0.000 2.841 58 N HA 0.212 4.841 4.740 -0.185 0.000 0.257 58 N C -2.491 172.912 175.510 -0.178 0.000 1.396 58 N CA -1.044 51.933 53.050 -0.121 0.000 0.823 58 N CB 0.888 39.333 38.487 -0.071 0.000 1.162 58 N HN 0.038 nan 8.380 nan 0.000 0.503 59 P HA 0.036 nan 4.420 nan 0.000 0.272 59 P C 0.057 177.270 177.300 -0.144 0.000 1.223 59 P CA -0.052 62.855 63.100 -0.322 0.000 0.784 59 P CB 0.858 32.216 31.700 -0.570 0.000 0.923 60 T N -2.057 112.436 114.554 -0.103 0.000 2.862 60 T HA 0.205 4.444 4.350 -0.185 0.000 0.276 60 T C 1.407 176.102 174.700 -0.009 0.000 0.974 60 T CA -0.508 61.567 62.100 -0.042 0.000 0.966 60 T CB 0.192 69.045 68.868 -0.025 0.000 1.072 60 T HN 0.242 nan 8.240 nan 0.000 0.538 61 S N 0.119 115.823 115.700 0.007 0.000 2.400 61 S HA -0.128 4.231 4.470 -0.185 0.000 0.232 61 S C 1.642 176.270 174.600 0.045 0.000 1.025 61 S CA 1.578 59.793 58.200 0.025 0.000 0.993 61 S CB -0.645 62.566 63.200 0.018 0.000 0.808 61 S HN 0.950 nan 8.310 nan 0.000 0.478 62 D N 1.312 121.736 120.400 0.041 0.000 2.117 62 D HA -0.123 4.406 4.640 -0.185 0.000 0.198 62 D C 1.458 177.820 176.300 0.104 0.000 0.982 62 D CA 1.188 55.224 54.000 0.059 0.000 0.828 62 D CB -0.122 40.704 40.800 0.043 0.000 0.967 62 D HN 0.163 nan 8.370 nan 0.000 0.464 63 D N 0.099 120.558 120.400 0.098 0.000 2.117 63 D HA -0.120 4.409 4.640 -0.185 0.000 0.198 63 D C 2.005 178.495 176.300 0.317 0.000 0.982 63 D CA 0.822 54.930 54.000 0.180 0.000 0.828 63 D CB -0.108 40.676 40.800 -0.026 0.000 0.967 63 D HN 0.345 nan 8.370 nan 0.000 0.464 64 K N 0.572 121.099 120.400 0.213 0.000 2.063 64 K HA -0.127 4.082 4.320 -0.185 0.000 0.208 64 K C 2.246 178.967 176.600 0.201 0.000 1.048 64 K CA 0.754 57.182 56.287 0.235 0.000 0.928 64 K CB -0.033 32.546 32.500 0.132 0.000 0.713 64 K HN 0.007 nan 8.250 nan 0.000 0.442 65 R N 1.423 122.013 120.500 0.150 0.000 2.081 65 R HA -0.103 4.126 4.340 -0.185 0.000 0.235 65 R C 2.246 178.633 176.300 0.145 0.000 1.131 65 R CA 1.388 57.558 56.100 0.117 0.000 0.960 65 R CB 0.026 30.374 30.300 0.080 0.000 0.856 65 R HN 0.103 nan 8.270 nan 0.000 0.436 66 R N -1.052 119.557 120.500 0.182 0.000 2.081 66 R HA -0.148 4.081 4.340 -0.185 0.000 0.235 66 R C 2.111 178.502 176.300 0.153 0.000 1.131 66 R CA 1.724 57.912 56.100 0.146 0.000 0.960 66 R CB -0.328 30.051 30.300 0.131 0.000 0.856 66 R HN 0.297 nan 8.270 nan 0.000 0.436 67 Y N 0.853 121.243 120.300 0.149 0.000 2.314 67 Y HA -0.111 4.323 4.550 -0.193 0.000 0.293 67 Y C 2.393 178.432 175.900 0.231 0.000 1.129 67 Y CA 1.088 59.298 58.100 0.183 0.000 1.201 67 Y CB -0.118 38.434 38.460 0.154 0.000 0.999 67 Y HN -0.024 nan 8.280 nan 0.000 0.541 68 K N 0.274 120.839 120.400 0.275 0.000 2.026 68 K HA -0.192 4.017 4.320 -0.185 0.000 0.208 68 K C 1.656 178.351 176.600 0.158 0.000 1.048 68 K CA 1.649 58.034 56.287 0.163 0.000 0.929 68 K CB -0.118 32.424 32.500 0.070 0.000 0.713 68 K HN 0.218 nan 8.250 nan 0.000 0.439 69 N N 0.161 118.936 118.700 0.125 0.000 2.166 69 N HA -0.192 4.437 4.740 -0.185 0.000 0.186 69 N C 1.624 177.171 175.510 0.062 0.000 1.019 69 N CA 1.098 54.197 53.050 0.081 0.000 0.856 69 N CB -0.458 38.066 38.487 0.060 0.000 0.993 69 N HN 0.318 nan 8.380 nan 0.000 0.426 70 Y N 0.589 120.850 120.300 -0.065 0.000 2.145 70 Y HA -0.144 4.288 4.550 -0.198 0.000 0.286 70 Y C 1.864 177.654 175.900 -0.184 0.000 1.145 70 Y CA 1.459 59.437 58.100 -0.203 0.000 1.148 70 Y CB -0.669 37.538 38.460 -0.421 0.000 0.981 70 Y HN -0.115 nan 8.280 nan 0.000 0.507 71 F N -0.114 119.802 119.950 -0.057 0.000 2.365 71 F HA -0.137 4.281 4.527 -0.182 0.000 0.300 71 F C 2.170 178.040 175.800 0.116 0.000 1.090 71 F CA 1.156 59.156 58.000 0.001 0.000 1.408 71 F CB -0.451 38.713 39.000 0.274 0.000 1.060 71 F HN 0.090 nan 8.300 nan 0.000 0.534 72 I N -1.509 119.179 120.570 0.197 0.000 2.333 72 I HA -0.228 3.831 4.170 -0.185 0.000 0.246 72 I C 2.327 178.493 176.117 0.082 0.000 1.106 72 I CA 0.928 62.337 61.300 0.182 0.000 1.411 72 I CB -0.493 37.571 38.000 0.107 0.000 1.082 72 I HN -0.085 nan 8.210 nan 0.000 0.420 73 S N 0.912 116.579 115.700 -0.054 0.000 2.419 73 S HA -0.147 4.212 4.470 -0.185 0.000 0.233 73 S C 1.906 176.376 174.600 -0.217 0.000 1.016 73 S CA 0.937 59.064 58.200 -0.123 0.000 0.974 73 S CB -0.335 62.780 63.200 -0.142 0.000 0.786 73 S HN 0.297 nan 8.310 nan 0.000 0.492 74 L N 2.187 123.193 121.223 -0.362 0.000 2.127 74 L HA -0.029 4.200 4.340 -0.185 0.000 0.211 74 L C 2.111 178.737 176.870 -0.407 0.000 1.089 74 L CA 1.873 56.434 54.840 -0.465 0.000 0.757 74 L CB -1.144 40.570 42.059 -0.575 0.000 0.899 74 L HN 0.303 nan 8.230 nan 0.000 0.434 75 G N -1.596 107.070 108.800 -0.224 0.000 2.534 75 G HA2 -0.187 3.663 3.960 -0.185 0.000 0.217 75 G HA3 -0.187 3.663 3.960 -0.185 0.000 0.217 75 G C 1.113 175.972 174.900 -0.069 0.000 1.128 75 G CA 0.678 45.722 45.100 -0.094 0.000 0.784 75 G HN 0.441 nan 8.290 nan 0.000 0.542 76 D N -0.130 120.216 120.400 -0.090 0.000 2.348 76 D HA -0.016 4.513 4.640 -0.185 0.000 0.211 76 D C 2.437 178.658 176.300 -0.132 0.000 0.998 76 D CA 0.899 54.849 54.000 -0.084 0.000 0.873 76 D CB 0.584 41.344 40.800 -0.067 0.000 0.925 76 D HN 0.421 nan 8.370 nan 0.000 0.524 77 V N -2.160 117.638 119.914 -0.192 0.000 3.477 77 V HA 0.271 4.280 4.120 -0.185 0.000 0.297 77 V C 0.616 176.521 176.094 -0.315 0.000 1.433 77 V CA -0.386 61.781 62.300 -0.223 0.000 1.052 77 V CB -0.417 31.283 31.823 -0.205 0.000 0.895 77 V HN -0.114 nan 8.190 nan 0.000 0.438 78 L N 3.417 124.424 121.223 -0.360 0.000 2.540 78 L HA 0.243 4.472 4.340 -0.185 0.000 0.276 78 L C -1.509 175.014 176.870 -0.578 0.000 1.212 78 L CA -0.867 53.647 54.840 -0.542 0.000 0.893 78 L CB 0.340 42.143 42.059 -0.427 0.000 1.138 78 L HN 0.165 nan 8.230 nan 0.000 0.491 79 P HA 0.060 nan 4.420 nan 0.000 0.225 79 P C -0.552 176.486 177.300 -0.437 0.000 1.768 79 P CA -0.051 62.662 63.100 -0.645 0.000 0.943 79 P CB -0.168 31.085 31.700 -0.745 0.000 1.936 80 C N 1.791 120.934 119.300 -0.262 0.000 3.018 80 C HA 0.269 4.618 4.460 -0.185 0.000 0.413 80 C C 1.938 176.914 174.990 -0.023 0.000 1.015 80 C CA -0.684 58.316 59.018 -0.029 0.000 1.233 80 C CB 0.504 28.370 27.740 0.210 0.000 1.630 80 C HN 0.448 nan 8.230 nan 0.000 0.532 81 R N 2.637 123.131 120.500 -0.010 0.000 2.115 81 R HA -0.124 4.105 4.340 -0.185 0.000 0.239 81 R C 1.510 177.818 176.300 0.012 0.000 1.133 81 R CA 2.356 58.451 56.100 -0.008 0.000 0.935 81 R CB -0.258 30.040 30.300 -0.003 0.000 0.853 81 R HN 0.897 nan 8.270 nan 0.000 0.433 82 L N 0.123 121.366 121.223 0.034 0.000 2.275 82 L HA -0.169 4.060 4.340 -0.185 0.000 0.215 82 L C 2.646 179.552 176.870 0.061 0.000 1.119 82 L CA 0.570 55.432 54.840 0.038 0.000 0.790 82 L CB -0.252 41.832 42.059 0.041 0.000 0.919 82 L HN 0.463 nan 8.230 nan 0.000 0.443 83 C N -0.339 119.017 119.300 0.094 0.000 2.446 83 C HA -0.096 4.254 4.460 -0.185 0.000 0.277 83 C C 2.891 177.949 174.990 0.114 0.000 1.275 83 C CA 0.379 59.484 59.018 0.144 0.000 1.727 83 C CB -0.856 27.018 27.740 0.222 0.000 2.010 83 C HN 0.459 nan 8.230 nan 0.000 0.486 84 R N 0.939 121.467 120.500 0.047 0.000 2.073 84 R HA -0.133 4.096 4.340 -0.185 0.000 0.234 84 R C 2.117 178.471 176.300 0.089 0.000 1.134 84 R CA 1.420 57.546 56.100 0.042 0.000 0.952 84 R CB -0.379 29.910 30.300 -0.019 0.000 0.850 84 R HN 0.663 nan 8.270 nan 0.000 0.433 85 E N 0.474 120.699 120.200 0.041 0.000 2.038 85 E HA -0.187 4.052 4.350 -0.185 0.000 0.195 85 E C 2.186 178.769 176.600 -0.029 0.000 1.000 85 E CA 1.866 58.271 56.400 0.009 0.000 0.803 85 E CB -0.060 29.633 29.700 -0.012 0.000 0.750 85 E HN 0.353 nan 8.360 nan 0.000 0.448 86 S N 0.359 116.032 115.700 -0.046 0.000 2.368 86 S HA -0.248 4.111 4.470 -0.185 0.000 0.225 86 S C 2.061 176.545 174.600 -0.192 0.000 1.030 86 S CA 1.178 59.240 58.200 -0.229 0.000 0.999 86 S CB -0.700 62.414 63.200 -0.142 0.000 0.844 86 S HN 0.397 nan 8.310 nan 0.000 0.459 87 Y N 2.913 123.225 120.300 0.021 0.000 2.145 87 Y HA -0.058 4.382 4.550 -0.184 0.000 0.286 87 Y C 2.293 178.281 175.900 0.146 0.000 1.145 87 Y CA 1.775 59.987 58.100 0.187 0.000 1.148 87 Y CB -0.234 38.318 38.460 0.153 0.000 0.981 87 Y HN 0.031 nan 8.280 nan 0.000 0.507 88 K N 0.708 121.213 120.400 0.174 0.000 2.097 88 K HA -0.165 4.045 4.320 -0.185 0.000 0.206 88 K C 1.928 178.522 176.600 -0.010 0.000 1.049 88 K CA 1.658 57.994 56.287 0.081 0.000 0.933 88 K CB -0.280 32.277 32.500 0.095 0.000 0.717 88 K HN 0.438 nan 8.250 nan 0.000 0.442 89 K N -0.317 120.039 120.400 -0.074 0.000 2.103 89 K HA -0.009 4.200 4.320 -0.185 0.000 0.204 89 K C 2.230 178.806 176.600 -0.041 0.000 1.052 89 K CA 0.993 57.218 56.287 -0.104 0.000 0.945 89 K CB -0.167 32.209 32.500 -0.206 0.000 0.722 89 K HN 0.069 nan 8.250 nan 0.000 0.443 90 F N 1.427 121.348 119.950 -0.048 0.000 2.134 90 F HA -0.154 4.260 4.527 -0.189 0.000 0.299 90 F C 2.140 177.902 175.800 -0.065 0.000 1.097 90 F CA 0.699 58.658 58.000 -0.069 0.000 1.264 90 F CB -0.197 38.738 39.000 -0.108 0.000 1.001 90 F HN 0.029 nan 8.300 nan 0.000 0.479 91 I N -1.653 118.955 120.570 0.064 0.000 3.564 91 I HA 0.021 4.080 4.170 -0.185 0.000 0.294 91 I C 1.325 177.491 176.117 0.082 0.000 1.289 91 I CA 1.086 62.441 61.300 0.091 0.000 1.325 91 I CB -0.526 37.477 38.000 0.004 0.000 1.039 91 I HN 0.072 nan 8.210 nan 0.000 0.474 92 T N -2.463 112.128 114.554 0.062 0.000 3.003 92 T HA 0.247 4.486 4.350 -0.185 0.000 0.261 92 T C 0.759 175.487 174.700 0.047 0.000 1.003 92 T CA 0.436 62.563 62.100 0.044 0.000 0.917 92 T CB -0.145 68.740 68.868 0.028 0.000 1.084 92 T HN 0.475 nan 8.240 nan 0.000 0.522 93 T N -1.829 112.766 114.554 0.069 0.000 2.896 93 T HA 0.687 4.926 4.350 -0.185 0.000 0.297 93 T C 0.671 175.425 174.700 0.089 0.000 1.108 93 T CA -0.117 62.022 62.100 0.065 0.000 1.004 93 T CB 1.442 70.341 68.868 0.051 0.000 1.159 93 T HN 1.106 nan 8.240 nan 0.000 0.499 94 G N 1.696 110.537 108.800 0.068 0.000 2.601 94 G HA2 -0.265 3.584 3.960 -0.185 0.000 0.261 94 G HA3 -0.265 3.584 3.960 -0.185 0.000 0.261 94 G C 0.501 175.440 174.900 0.064 0.000 1.289 94 G CA 0.343 45.482 45.100 0.066 0.000 0.920 94 G HN 0.975 nan 8.290 nan 0.000 0.571 95 K N 0.352 120.783 120.400 0.052 0.000 2.439 95 K HA 0.030 4.239 4.320 -0.185 0.000 0.197 95 K C 2.344 178.991 176.600 0.078 0.000 1.041 95 K CA 1.618 57.933 56.287 0.046 0.000 0.970 95 K CB -0.137 32.373 32.500 0.015 0.000 0.773 95 K HN 0.672 nan 8.250 nan 0.000 0.479 96 T N -1.834 112.772 114.554 0.087 0.000 3.122 96 T HA 0.302 4.541 4.350 -0.185 0.000 0.250 96 T C 0.637 175.536 174.700 0.332 0.000 1.067 96 T CA -0.467 61.717 62.100 0.141 0.000 0.966 96 T CB 0.220 69.058 68.868 -0.049 0.000 1.002 96 T HN 0.057 nan 8.240 nan 0.000 0.542 97 A N 1.801 124.742 122.820 0.202 0.000 2.511 97 A HA 0.480 4.689 4.320 -0.185 0.000 0.242 97 A C 0.314 177.943 177.584 0.074 0.000 1.069 97 A CA -0.490 51.631 52.037 0.140 0.000 0.763 97 A CB -0.192 18.847 19.000 0.065 0.000 1.001 97 A HN 0.500 nan 8.150 nan 0.000 0.498 98 L N 4.422 125.636 121.223 -0.015 0.000 2.387 98 L HA 0.301 4.530 4.340 -0.185 0.000 0.267 98 L C 0.903 177.633 176.870 -0.233 0.000 1.197 98 L CA 0.541 55.188 54.840 -0.321 0.000 1.070 98 L CB -0.664 41.224 42.059 -0.286 0.000 1.349 98 L HN 0.813 nan 8.230 nan 0.000 0.422 99 T N -0.846 113.575 114.554 -0.221 0.000 2.897 99 T HA 0.307 4.546 4.350 -0.185 0.000 0.278 99 T C 1.193 175.802 174.700 -0.152 0.000 0.981 99 T CA -0.703 61.316 62.100 -0.135 0.000 0.973 99 T CB 0.735 69.554 68.868 -0.081 0.000 1.092 99 T HN 0.418 nan 8.240 nan 0.000 0.543 100 N N 0.585 119.231 118.700 -0.090 0.000 2.223 100 N HA -0.107 4.522 4.740 -0.185 0.000 0.185 100 N C 1.526 176.995 175.510 -0.070 0.000 1.016 100 N CA 1.070 54.078 53.050 -0.070 0.000 0.863 100 N CB -0.299 38.166 38.487 -0.035 0.000 0.983 100 N HN 0.654 nan 8.380 nan 0.000 0.429 101 E N 0.469 120.629 120.200 -0.067 0.000 2.153 101 E HA -0.039 4.200 4.350 -0.185 0.000 0.194 101 E C 1.983 178.541 176.600 -0.071 0.000 0.988 101 E CA 0.233 56.604 56.400 -0.049 0.000 0.811 101 E CB -0.243 29.437 29.700 -0.032 0.000 0.746 101 E HN 0.081 nan 8.360 nan 0.000 0.466 102 V N 0.491 120.316 119.914 -0.148 0.000 2.759 102 V HA -0.152 3.857 4.120 -0.185 0.000 0.256 102 V C 1.661 177.624 176.094 -0.219 0.000 1.080 102 V CA 1.188 63.354 62.300 -0.224 0.000 1.101 102 V CB -0.308 31.208 31.823 -0.511 0.000 0.698 102 V HN 0.270 nan 8.190 nan 0.000 0.477 103 L N -0.611 120.511 121.223 -0.169 0.000 2.592 103 L HA 0.148 4.377 4.340 -0.185 0.000 0.227 103 L C 2.326 179.253 176.870 0.095 0.000 1.127 103 L CA 0.246 55.037 54.840 -0.082 0.000 0.884 103 L CB -0.492 41.537 42.059 -0.051 0.000 1.065 103 L HN 0.206 nan 8.230 nan 0.000 0.457 104 R N 1.735 122.264 120.500 0.048 0.000 2.094 104 R HA -0.180 4.050 4.340 -0.185 0.000 0.239 104 R C 0.307 176.667 176.300 0.102 0.000 1.137 104 R CA 2.065 58.203 56.100 0.063 0.000 0.943 104 R CB 0.124 30.448 30.300 0.040 0.000 0.850 104 R HN 0.640 nan 8.270 nan 0.000 0.433 105 N N -3.485 115.311 118.700 0.160 0.000 3.277 105 N HA 0.046 4.675 4.740 -0.185 0.000 0.278 105 N C -0.232 175.434 175.510 0.261 0.000 1.544 105 N CA -0.787 52.359 53.050 0.159 0.000 0.869 105 N CB 0.304 38.839 38.487 0.080 0.000 1.584 105 N HN -0.137 nan 8.380 nan 0.000 0.564 106 R N -1.024 119.594 120.500 0.198 0.000 2.091 106 R HA -0.199 4.030 4.340 -0.185 0.000 0.238 106 R C 1.702 178.051 176.300 0.082 0.000 1.136 106 R CA 1.574 57.782 56.100 0.179 0.000 0.959 106 R CB -0.627 29.730 30.300 0.095 0.000 0.856 106 R HN 0.730 nan 8.270 nan 0.000 0.437 107 H N 0.114 119.215 119.070 0.052 0.000 2.321 107 H HA -0.110 4.334 4.556 -0.187 0.000 0.300 107 H C 1.756 177.100 175.328 0.026 0.000 1.087 107 H CA 2.227 58.316 56.048 0.068 0.000 1.319 107 H CB -0.082 29.726 29.762 0.076 0.000 1.379 107 H HN 0.439 nan 8.280 nan 0.000 0.501 108 T N -0.730 113.837 114.554 0.022 0.000 2.821 108 T HA -0.125 4.114 4.350 -0.185 0.000 0.267 108 T C 2.202 176.865 174.700 -0.063 0.000 1.046 108 T CA 1.106 63.177 62.100 -0.048 0.000 1.139 108 T CB -0.660 68.227 68.868 0.031 0.000 0.871 108 T HN 0.189 nan 8.240 nan 0.000 0.454 109 L N 2.509 123.686 121.223 -0.076 0.000 2.072 109 L HA 0.035 4.264 4.340 -0.185 0.000 0.205 109 L C 2.832 179.713 176.870 0.018 0.000 1.079 109 L CA 2.370 57.143 54.840 -0.113 0.000 0.752 109 L CB -1.143 40.673 42.059 -0.405 0.000 0.906 109 L HN 0.591 nan 8.230 nan 0.000 0.436 110 T N -3.186 111.307 114.554 -0.101 0.000 2.821 110 T HA -0.208 4.031 4.350 -0.185 0.000 0.267 110 T C 1.972 176.754 174.700 0.137 0.000 1.046 110 T CA 1.360 63.401 62.100 -0.099 0.000 1.139 110 T CB -0.343 68.184 68.868 -0.569 0.000 0.871 110 T HN 0.139 nan 8.240 nan 0.000 0.454 111 K N 0.454 120.800 120.400 -0.091 0.000 2.097 111 K HA -0.035 4.174 4.320 -0.185 0.000 0.205 111 K C 1.878 178.487 176.600 0.015 0.000 1.050 111 K CA 1.166 57.263 56.287 -0.317 0.000 0.938 111 K CB -0.944 31.100 32.500 -0.759 0.000 0.718 111 K HN 0.636 nan 8.250 nan 0.000 0.442 112 W N -0.045 121.189 121.300 -0.110 0.000 2.355 112 W HA -0.180 4.492 4.660 0.019 0.000 0.309 112 W C 1.591 178.125 176.519 0.025 0.000 1.206 112 W CA 1.527 58.832 57.345 -0.068 0.000 1.284 112 W CB -0.620 28.772 29.460 -0.113 0.000 1.145 112 W HN 0.105 nan 8.180 nan 0.000 0.502 113 F N -0.057 119.710 119.950 -0.305 0.000 2.325 113 F HA -0.136 4.275 4.527 -0.194 0.000 0.299 113 F C 2.275 177.999 175.800 -0.126 0.000 1.090 113 F CA 1.635 59.293 58.000 -0.570 0.000 1.392 113 F CB -1.156 37.662 39.000 -0.302 0.000 1.053 113 F HN 0.090 nan 8.300 nan 0.000 0.521 114 Y N 0.823 121.132 120.300 0.015 0.000 2.200 114 Y HA -0.193 4.243 4.550 -0.191 0.000 0.290 114 Y C 2.070 177.856 175.900 -0.190 0.000 1.137 114 Y CA 2.026 60.152 58.100 0.043 0.000 1.163 114 Y CB -0.676 37.883 38.460 0.165 0.000 0.988 114 Y HN -0.037 nan 8.280 nan 0.000 0.518 115 D N -0.366 119.846 120.400 -0.314 0.000 2.144 115 D HA -0.152 4.377 4.640 -0.185 0.000 0.200 115 D C 2.392 178.354 176.300 -0.564 0.000 0.978 115 D CA 1.501 55.238 54.000 -0.438 0.000 0.833 115 D CB -0.297 40.353 40.800 -0.249 0.000 0.961 115 D HN 0.344 nan 8.370 nan 0.000 0.470 116 V N 0.299 119.796 119.914 -0.695 0.000 2.358 116 V HA -0.235 3.774 4.120 -0.185 0.000 0.246 116 V C 2.278 178.031 176.094 -0.569 0.000 1.047 116 V CA 1.650 63.524 62.300 -0.710 0.000 1.035 116 V CB -0.573 30.734 31.823 -0.860 0.000 0.658 116 V HN 0.348 nan 8.190 nan 0.000 0.452 117 H N 0.035 118.613 119.070 -0.819 0.000 2.353 117 H HA -0.148 4.296 4.556 -0.187 0.000 0.300 117 H C 2.351 177.220 175.328 -0.766 0.000 1.090 117 H CA 1.447 56.849 56.048 -1.077 0.000 1.327 117 H CB 0.275 29.338 29.762 -1.164 0.000 1.383 117 H HN 0.339 nan 8.280 nan 0.000 0.508 118 N N 0.350 118.703 118.700 -0.578 0.000 2.244 118 N HA -0.099 4.530 4.740 -0.185 0.000 0.183 118 N C 1.875 177.162 175.510 -0.373 0.000 1.016 118 N CA 1.002 53.752 53.050 -0.500 0.000 0.866 118 N CB -0.342 37.794 38.487 -0.586 0.000 0.980 118 N HN 0.449 nan 8.380 nan 0.000 0.430 119 A N 0.440 122.973 122.820 -0.477 0.000 1.898 119 A HA -0.065 4.144 4.320 -0.185 0.000 0.216 119 A C 2.462 179.817 177.584 -0.382 0.000 1.181 119 A CA 1.202 52.895 52.037 -0.573 0.000 0.620 119 A CB -0.688 17.628 19.000 -1.140 0.000 0.819 119 A HN 0.099 nan 8.150 nan 0.000 0.442 120 V N 0.945 120.707 119.914 -0.254 0.000 2.358 120 V HA -0.239 3.771 4.120 -0.185 0.000 0.246 120 V C 2.292 178.442 176.094 0.093 0.000 1.047 120 V CA 2.052 64.425 62.300 0.121 0.000 1.035 120 V CB -1.002 31.019 31.823 0.331 0.000 0.658 120 V HN 0.534 nan 8.190 nan 0.000 0.452 121 N N 0.847 119.542 118.700 -0.009 0.000 2.069 121 N HA -0.191 4.438 4.740 -0.185 0.000 0.191 121 N C 1.772 177.285 175.510 0.005 0.000 1.031 121 N CA 1.861 54.914 53.050 0.007 0.000 0.852 121 N CB -0.717 37.732 38.487 -0.064 0.000 1.018 121 N HN 0.541 nan 8.380 nan 0.000 0.423 122 N N 1.087 119.766 118.700 -0.035 0.000 2.166 122 N HA -0.140 4.489 4.740 -0.185 0.000 0.186 122 N C 1.465 177.000 175.510 0.042 0.000 1.019 122 N CA 1.093 54.134 53.050 -0.015 0.000 0.856 122 N CB -0.024 38.434 38.487 -0.047 0.000 0.993 122 N HN 0.261 nan 8.380 nan 0.000 0.426 123 K N -0.073 120.385 120.400 0.098 0.000 2.148 123 K HA -0.002 4.207 4.320 -0.185 0.000 0.204 123 K C 1.087 177.749 176.600 0.103 0.000 1.050 123 K CA 0.851 57.224 56.287 0.144 0.000 0.942 123 K CB 0.016 32.676 32.500 0.266 0.000 0.724 123 K HN 0.258 nan 8.250 nan 0.000 0.446 124 L N 0.926 122.206 121.223 0.094 0.000 2.628 124 L HA 0.119 4.348 4.340 -0.185 0.000 0.229 124 L C -0.189 176.707 176.870 0.043 0.000 1.137 124 L CA -0.062 54.823 54.840 0.076 0.000 0.909 124 L CB 0.174 42.290 42.059 0.095 0.000 1.137 124 L HN 0.184 nan 8.230 nan 0.000 0.470 125 E N -0.003 120.215 120.200 0.029 0.000 2.637 125 E HA -0.169 4.070 4.350 -0.185 0.000 0.265 125 E C -0.473 176.117 176.600 -0.015 0.000 1.073 125 E CA 0.361 56.764 56.400 0.005 0.000 0.778 125 E CB -1.717 27.986 29.700 0.005 0.000 1.362 125 E HN 0.182 nan 8.360 nan 0.000 0.413 126 V N 1.052 120.959 119.914 -0.012 0.000 2.483 126 V HA 0.349 4.358 4.120 -0.185 0.000 0.295 126 V C 0.314 176.368 176.094 -0.067 0.000 1.035 126 V CA -0.513 61.759 62.300 -0.047 0.000 0.896 126 V CB 2.065 33.895 31.823 0.012 0.000 0.986 126 V HN -0.007 nan 8.190 nan 0.000 0.447 127 D N 3.235 123.548 120.400 -0.145 0.000 2.505 127 D HA 0.294 4.824 4.640 -0.185 0.000 0.250 127 D C -0.348 175.824 176.300 -0.213 0.000 1.164 127 D CA -0.197 53.731 54.000 -0.121 0.000 0.870 127 D CB 2.056 42.799 40.800 -0.095 0.000 1.160 127 D HN 0.532 nan 8.370 nan 0.000 0.549 128 Y N 0.744 120.983 120.300 -0.102 0.000 2.497 128 Y HA 0.157 4.597 4.550 -0.184 0.000 0.265 128 Y C 2.077 177.935 175.900 -0.070 0.000 1.111 128 Y CA 0.562 58.605 58.100 -0.096 0.000 1.288 128 Y CB 0.735 39.106 38.460 -0.147 0.000 1.082 128 Y HN 0.720 nan 8.280 nan 0.000 0.536 129 G N 1.126 109.961 108.800 0.058 0.000 2.180 129 G HA2 -0.319 3.530 3.960 -0.185 0.000 0.263 129 G HA3 -0.319 3.530 3.960 -0.185 0.000 0.263 129 G C 0.088 175.027 174.900 0.066 0.000 0.989 129 G CA 0.219 45.344 45.100 0.041 0.000 0.692 129 G HN 0.247 nan 8.290 nan 0.000 0.526 130 L N 1.658 122.934 121.223 0.088 0.000 2.367 130 L HA 0.442 4.671 4.340 -0.185 0.000 0.275 130 L C 1.363 178.327 176.870 0.158 0.000 1.129 130 L CA 0.084 54.976 54.840 0.086 0.000 0.839 130 L CB 1.158 43.245 42.059 0.047 0.000 1.133 130 L HN 0.430 nan 8.230 nan 0.000 0.453 131 S N 1.951 117.701 115.700 0.083 0.000 2.652 131 S HA 0.080 4.439 4.470 -0.185 0.000 0.270 131 S C 0.789 175.305 174.600 -0.140 0.000 1.243 131 S CA -0.543 57.694 58.200 0.061 0.000 0.999 131 S CB 0.853 64.068 63.200 0.024 0.000 0.973 131 S HN 0.569 nan 8.310 nan 0.000 0.544 132 Y N 1.264 121.251 120.300 -0.522 0.000 2.224 132 Y HA -0.074 4.367 4.550 -0.181 0.000 0.289 132 Y C 2.146 177.857 175.900 -0.316 0.000 1.146 132 Y CA 2.056 59.642 58.100 -0.856 0.000 1.182 132 Y CB -0.385 37.635 38.460 -0.733 0.000 0.983 132 Y HN 0.733 nan 8.280 nan 0.000 0.524 133 E N 0.250 120.295 120.200 -0.259 0.000 2.153 133 E HA -0.189 4.051 4.350 -0.185 0.000 0.194 133 E C 1.758 178.238 176.600 -0.201 0.000 0.988 133 E CA 1.313 57.576 56.400 -0.228 0.000 0.811 133 E CB -0.317 29.339 29.700 -0.073 0.000 0.746 133 E HN 0.630 nan 8.360 nan 0.000 0.466 134 D N 0.390 120.697 120.400 -0.154 0.000 2.117 134 D HA -0.100 4.429 4.640 -0.185 0.000 0.198 134 D C 2.130 178.356 176.300 -0.123 0.000 0.982 134 D CA 0.704 54.640 54.000 -0.107 0.000 0.828 134 D CB -0.003 40.760 40.800 -0.061 0.000 0.967 134 D HN 0.033 nan 8.370 nan 0.000 0.464 135 V N 0.942 120.761 119.914 -0.159 0.000 2.307 135 V HA -0.190 3.819 4.120 -0.185 0.000 0.245 135 V C 2.726 178.776 176.094 -0.074 0.000 1.045 135 V CA 0.947 63.205 62.300 -0.070 0.000 1.024 135 V CB -0.467 31.322 31.823 -0.057 0.000 0.651 135 V HN 0.034 nan 8.190 nan 0.000 0.449 136 V N 0.719 120.508 119.914 -0.209 0.000 2.287 136 V HA -0.310 3.699 4.120 -0.185 0.000 0.248 136 V C 2.340 178.361 176.094 -0.122 0.000 1.053 136 V CA 2.582 64.819 62.300 -0.105 0.000 1.027 136 V CB -1.029 30.677 31.823 -0.195 0.000 0.646 136 V HN 0.672 nan 8.190 nan 0.000 0.447 137 N N 0.344 118.970 118.700 -0.123 0.000 2.069 137 N HA -0.241 4.389 4.740 -0.185 0.000 0.191 137 N C 1.872 177.308 175.510 -0.123 0.000 1.031 137 N CA 2.001 54.990 53.050 -0.102 0.000 0.852 137 N CB -0.262 38.170 38.487 -0.092 0.000 1.018 137 N HN 0.490 nan 8.380 nan 0.000 0.423 138 K N -0.983 119.332 120.400 -0.142 0.000 2.002 138 K HA -0.192 4.017 4.320 -0.185 0.000 0.209 138 K C 1.655 178.136 176.600 -0.199 0.000 1.048 138 K CA 1.515 57.694 56.287 -0.180 0.000 0.930 138 K CB -0.320 32.027 32.500 -0.256 0.000 0.714 138 K HN 0.295 nan 8.250 nan 0.000 0.438 139 Y N 1.125 121.265 120.300 -0.267 0.000 2.314 139 Y HA -0.052 4.392 4.550 -0.176 0.000 0.293 139 Y C 2.279 178.074 175.900 -0.176 0.000 1.129 139 Y CA 0.814 58.717 58.100 -0.329 0.000 1.201 139 Y CB 0.104 37.904 38.460 -1.100 0.000 0.999 139 Y HN 0.139 nan 8.280 nan 0.000 0.541 140 E N -0.322 119.817 120.200 -0.102 0.000 2.268 140 E HA -0.112 4.127 4.350 -0.185 0.000 0.195 140 E C 2.050 178.642 176.600 -0.014 0.000 0.995 140 E CA 0.777 57.185 56.400 0.012 0.000 0.836 140 E CB -0.219 29.500 29.700 0.032 0.000 0.763 140 E HN 0.314 nan 8.360 nan 0.000 0.491 141 S N -0.010 115.630 115.700 -0.101 0.000 2.507 141 S HA -0.033 4.326 4.470 -0.185 0.000 0.235 141 S C 0.957 175.304 174.600 -0.423 0.000 0.988 141 S CA 0.470 58.499 58.200 -0.285 0.000 0.944 141 S CB -0.138 62.798 63.200 -0.440 0.000 0.762 141 S HN 0.206 nan 8.310 nan 0.000 0.526 142 F N 0.829 120.745 119.950 -0.057 0.000 2.653 142 F HA 0.367 4.782 4.527 -0.185 0.000 0.304 142 F C 0.767 176.582 175.800 0.024 0.000 1.092 142 F CA -0.777 57.211 58.000 -0.019 0.000 1.279 142 F CB 0.101 39.087 39.000 -0.023 0.000 1.044 142 F HN -0.134 nan 8.300 nan 0.000 0.564 143 R N 2.370 122.958 120.500 0.146 0.000 2.502 143 R HA 0.304 4.534 4.340 -0.185 0.000 0.292 143 R C 0.317 176.677 176.300 0.099 0.000 0.998 143 R CA 0.080 56.259 56.100 0.132 0.000 1.056 143 R CB -0.082 30.279 30.300 0.102 0.000 0.939 143 R HN 0.234 nan 8.270 nan 0.000 0.411 144 A N 0.000 122.885 122.820 0.108 0.000 2.254 144 A HA 0.000 4.209 4.320 -0.185 0.000 0.244 144 A CA 0.000 52.087 52.037 0.083 0.000 0.836 144 A CB 0.000 19.051 19.000 0.085 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486