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_B 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 0.000 177.579 177.584 -0.009 0.000 1.274 32 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 32 A CB 0.000 19.001 19.000 0.002 0.000 0.831 33 N N 0.555 119.245 118.700 -0.018 0.000 2.373 33 N HA 0.075 4.802 4.740 -0.022 0.000 0.181 33 N C 1.007 176.491 175.510 -0.042 0.000 1.082 33 N CA 1.029 54.058 53.050 -0.034 0.000 0.885 33 N CB 0.652 39.112 38.487 -0.045 0.000 0.977 33 N HN 0.700 nan 8.380 nan 0.000 0.462 34 G N 0.438 109.226 108.800 -0.020 0.000 2.537 34 G HA2 0.569 4.516 3.960 -0.022 0.000 0.273 34 G HA3 0.569 4.516 3.960 -0.022 0.000 0.273 34 G C -0.461 174.459 174.900 0.033 0.000 1.189 34 G CA -0.370 44.726 45.100 -0.007 0.000 0.881 34 G HN 0.040 nan 8.290 nan 0.000 0.535 35 L N 0.799 122.072 121.223 0.083 0.000 2.342 35 L HA 0.458 4.784 4.340 -0.022 0.000 0.271 35 L C 0.625 177.694 176.870 0.333 0.000 1.008 35 L CA -1.088 53.853 54.840 0.168 0.000 0.818 35 L CB 2.084 44.234 42.059 0.152 0.000 1.296 35 L HN 0.613 nan 8.230 nan 0.000 0.427 36 I N -1.445 119.255 120.570 0.216 0.000 2.752 36 I HA 0.034 4.190 4.170 -0.022 0.000 0.287 36 I C 1.381 177.557 176.117 0.098 0.000 1.188 36 I CA -0.230 61.160 61.300 0.150 0.000 1.427 36 I CB 0.932 38.974 38.000 0.070 0.000 1.365 36 I HN 0.845 nan 8.210 nan 0.000 0.585 37 T N 1.067 115.553 114.554 -0.113 0.000 2.977 37 T HA -0.170 4.167 4.350 -0.022 0.000 0.271 37 T C 1.552 175.963 174.700 -0.482 0.000 1.105 37 T CA 1.270 62.986 62.100 -0.640 0.000 1.116 37 T CB -0.293 68.252 68.868 -0.537 0.000 0.878 37 T HN 0.867 nan 8.240 nan 0.000 0.509 38 K N 0.375 120.661 120.400 -0.189 0.000 2.103 38 K HA -0.108 4.199 4.320 -0.022 0.000 0.207 38 K C 2.088 178.644 176.600 -0.074 0.000 1.048 38 K CA 1.469 57.695 56.287 -0.101 0.000 0.930 38 K CB -0.301 32.181 32.500 -0.030 0.000 0.716 38 K HN 0.415 nan 8.250 nan 0.000 0.444 39 I N 0.642 121.195 120.570 -0.028 0.000 2.584 39 I HA -0.125 4.031 4.170 -0.022 0.000 0.255 39 I C 1.621 177.805 176.117 0.112 0.000 1.145 39 I CA 0.643 61.981 61.300 0.063 0.000 1.462 39 I CB -0.000 38.081 38.000 0.136 0.000 1.102 39 I HN 0.418 nan 8.210 nan 0.000 0.433 40 W N -0.789 120.507 121.300 -0.007 0.000 2.865 40 W HA 0.479 5.132 4.660 -0.012 0.000 0.300 40 W C 1.575 178.073 176.519 -0.034 0.000 1.096 40 W CA 0.437 57.765 57.345 -0.028 0.000 1.524 40 W CB -1.298 28.127 29.460 -0.058 0.000 0.991 40 W HN 0.085 nan 8.180 nan 0.000 0.571 41 G N 2.771 111.109 108.800 -0.771 0.000 2.628 41 G HA2 -0.331 3.616 3.960 -0.022 0.000 0.217 41 G HA3 -0.331 3.616 3.960 -0.022 0.000 0.217 41 G C 1.430 176.239 174.900 -0.151 0.000 1.240 41 G CA 2.944 47.627 45.100 -0.695 0.000 0.792 41 G HN 0.215 nan 8.290 nan 0.000 0.593 42 T N 1.701 116.269 114.554 0.024 0.000 2.746 42 T HA 0.032 4.369 4.350 -0.022 0.000 0.267 42 T C 2.787 177.623 174.700 0.226 0.000 1.039 42 T CA 1.658 63.882 62.100 0.206 0.000 1.142 42 T CB -0.450 68.505 68.868 0.144 0.000 0.866 42 T HN 0.422 nan 8.240 nan 0.000 0.444 43 A N 1.509 124.422 122.820 0.155 0.000 1.908 43 A HA 0.080 4.387 4.320 -0.022 0.000 0.218 43 A C 2.648 180.374 177.584 0.238 0.000 1.181 43 A CA 1.898 54.046 52.037 0.183 0.000 0.627 43 A CB -1.419 17.662 19.000 0.135 0.000 0.818 43 A HN 0.514 nan 8.150 nan 0.000 0.445 44 G N -1.559 107.351 108.800 0.184 0.000 2.440 44 G HA2 -0.255 3.691 3.960 -0.022 0.000 0.218 44 G HA3 -0.255 3.691 3.960 -0.022 0.000 0.218 44 G C 1.445 176.435 174.900 0.151 0.000 1.154 44 G CA 0.943 46.131 45.100 0.146 0.000 0.767 44 G HN 0.686 nan 8.290 nan 0.000 0.552 45 W N 0.811 122.233 121.300 0.203 0.000 2.379 45 W HA 0.009 4.659 4.660 -0.017 0.000 0.307 45 W C 3.121 179.885 176.519 0.408 0.000 1.200 45 W CA 1.250 58.714 57.345 0.200 0.000 1.297 45 W CB -0.499 28.992 29.460 0.052 0.000 1.140 45 W HN 0.050 nan 8.180 nan 0.000 0.507 46 T N 0.670 115.600 114.554 0.628 0.000 2.684 46 T HA -0.288 4.049 4.350 -0.022 0.000 0.267 46 T C 1.415 176.411 174.700 0.493 0.000 1.036 46 T CA 1.642 64.085 62.100 0.571 0.000 1.148 46 T CB -0.814 68.283 68.868 0.381 0.000 0.863 46 T HN 0.074 nan 8.240 nan 0.000 0.436 47 F N 2.853 122.963 119.950 0.266 0.000 2.102 47 F HA -0.104 4.410 4.527 -0.022 0.000 0.298 47 F C 2.101 178.009 175.800 0.179 0.000 1.105 47 F CA 1.163 59.272 58.000 0.181 0.000 1.239 47 F CB -0.529 38.536 39.000 0.109 0.000 0.991 47 F HN 0.066 nan 8.300 nan 0.000 0.474 48 N N -0.711 118.025 118.700 0.060 0.000 2.309 48 N HA -0.167 4.559 4.740 -0.022 0.000 0.182 48 N C 1.823 177.259 175.510 -0.124 0.000 1.018 48 N CA 1.017 53.980 53.050 -0.145 0.000 0.876 48 N CB -0.527 37.943 38.487 -0.029 0.000 0.972 48 N HN 0.455 nan 8.380 nan 0.000 0.434 49 H N 0.942 120.152 119.070 0.234 0.000 2.363 49 H HA 0.082 4.626 4.556 -0.021 0.000 0.301 49 H C 1.967 177.271 175.328 -0.041 0.000 1.074 49 H CA 1.158 57.292 56.048 0.143 0.000 1.354 49 H CB -0.063 29.668 29.762 -0.051 0.000 1.397 49 H HN 0.186 nan 8.280 nan 0.000 0.516 50 A N 0.694 123.563 122.820 0.082 0.000 1.908 50 A HA -0.133 4.174 4.320 -0.022 0.000 0.218 50 A C 2.840 180.474 177.584 0.084 0.000 1.181 50 A CA 1.608 53.734 52.037 0.149 0.000 0.627 50 A CB -0.921 18.177 19.000 0.164 0.000 0.818 50 A HN 0.210 nan 8.150 nan 0.000 0.445 51 V N 0.685 120.515 119.914 -0.139 0.000 2.287 51 V HA -0.285 3.822 4.120 -0.022 0.000 0.248 51 V C 3.063 179.254 176.094 0.162 0.000 1.053 51 V CA 2.618 64.841 62.300 -0.128 0.000 1.027 51 V CB -1.418 30.169 31.823 -0.392 0.000 0.646 51 V HN 0.872 nan 8.190 nan 0.000 0.447 52 T N -2.236 112.412 114.554 0.157 0.000 2.833 52 T HA -0.188 4.149 4.350 -0.022 0.000 0.269 52 T C 1.622 176.332 174.700 0.017 0.000 1.054 52 T CA 1.487 63.644 62.100 0.094 0.000 1.135 52 T CB -0.588 68.274 68.868 -0.010 0.000 0.869 52 T HN 0.363 nan 8.240 nan 0.000 0.466 53 F N 1.729 121.746 119.950 0.111 0.000 2.748 53 F HA 0.381 4.894 4.527 -0.023 0.000 0.299 53 F C 2.375 178.267 175.800 0.155 0.000 1.154 53 F CA 0.212 58.295 58.000 0.139 0.000 1.446 53 F CB -0.148 38.938 39.000 0.142 0.000 1.112 53 F HN 0.363 nan 8.300 nan 0.000 0.584 54 G N -1.942 107.028 108.800 0.285 0.000 3.088 54 G HA2 -0.110 3.837 3.960 -0.022 0.000 0.217 54 G HA3 -0.110 3.837 3.960 -0.022 0.000 0.217 54 G C -0.004 175.021 174.900 0.208 0.000 1.159 54 G CA -0.099 45.142 45.100 0.236 0.000 0.760 54 G HN 0.191 nan 8.290 nan 0.000 0.550 55 Y N 2.065 122.350 120.300 -0.026 0.000 2.411 55 Y HA 0.356 4.892 4.550 -0.023 0.000 0.333 55 Y C -2.042 173.768 175.900 -0.149 0.000 1.186 55 Y CA -2.539 55.394 58.100 -0.278 0.000 1.381 55 Y CB 0.925 39.148 38.460 -0.396 0.000 1.273 55 Y HN -0.048 nan 8.280 nan 0.000 0.546 56 P HA 0.038 nan 4.420 nan 0.000 0.269 56 P C 0.520 177.639 177.300 -0.302 0.000 1.215 56 P CA 0.263 63.144 63.100 -0.365 0.000 0.780 56 P CB 0.697 32.149 31.700 -0.413 0.000 0.898 57 L N 0.884 122.027 121.223 -0.134 0.000 2.141 57 L HA -0.075 4.252 4.340 -0.022 0.000 0.209 57 L C 0.972 177.788 176.870 -0.089 0.000 1.094 57 L CA 1.454 56.257 54.840 -0.063 0.000 0.763 57 L CB -0.393 41.655 42.059 -0.017 0.000 0.908 57 L HN 0.447 nan 8.230 nan 0.000 0.437 58 N N 0.093 118.714 118.700 -0.131 0.000 2.727 58 N HA 0.210 4.937 4.740 -0.022 0.000 0.252 58 N C -2.498 172.908 175.510 -0.173 0.000 1.283 58 N CA -1.596 51.384 53.050 -0.116 0.000 0.782 58 N CB 0.875 39.322 38.487 -0.067 0.000 1.199 58 N HN -0.117 nan 8.380 nan 0.000 0.520 59 P HA 0.161 nan 4.420 nan 0.000 0.272 59 P C -0.098 177.115 177.300 -0.145 0.000 1.230 59 P CA -0.120 62.788 63.100 -0.321 0.000 0.788 59 P CB 0.860 32.204 31.700 -0.594 0.000 0.949 60 T N -2.611 111.881 114.554 -0.103 0.000 2.862 60 T HA 0.196 4.533 4.350 -0.022 0.000 0.276 60 T C 1.550 176.246 174.700 -0.006 0.000 0.974 60 T CA 0.002 62.078 62.100 -0.040 0.000 0.966 60 T CB 0.129 68.983 68.868 -0.023 0.000 1.072 60 T HN 0.426 nan 8.240 nan 0.000 0.538 61 S N -0.506 115.200 115.700 0.009 0.000 2.419 61 S HA -0.183 4.274 4.470 -0.022 0.000 0.233 61 S C 1.573 176.203 174.600 0.048 0.000 1.016 61 S CA 1.486 59.702 58.200 0.027 0.000 0.974 61 S CB -0.857 62.355 63.200 0.020 0.000 0.786 61 S HN 0.875 nan 8.310 nan 0.000 0.492 62 D N 1.703 122.130 120.400 0.045 0.000 2.123 62 D HA -0.113 4.514 4.640 -0.022 0.000 0.200 62 D C 1.494 177.862 176.300 0.114 0.000 0.976 62 D CA 1.445 55.484 54.000 0.065 0.000 0.831 62 D CB -0.290 40.538 40.800 0.048 0.000 0.974 62 D HN 0.284 nan 8.370 nan 0.000 0.469 63 D N 0.221 120.687 120.400 0.110 0.000 2.097 63 D HA -0.132 4.494 4.640 -0.022 0.000 0.195 63 D C 2.004 178.510 176.300 0.342 0.000 0.989 63 D CA 0.870 54.991 54.000 0.202 0.000 0.827 63 D CB -0.122 40.668 40.800 -0.017 0.000 0.966 63 D HN 0.343 nan 8.370 nan 0.000 0.456 64 K N 0.574 121.110 120.400 0.228 0.000 2.063 64 K HA -0.136 4.170 4.320 -0.022 0.000 0.208 64 K C 2.257 178.977 176.600 0.200 0.000 1.048 64 K CA 0.783 57.214 56.287 0.240 0.000 0.928 64 K CB -0.043 32.538 32.500 0.136 0.000 0.713 64 K HN 0.011 nan 8.250 nan 0.000 0.442 65 R N 1.414 122.005 120.500 0.152 0.000 2.073 65 R HA -0.111 4.215 4.340 -0.022 0.000 0.234 65 R C 2.264 178.651 176.300 0.146 0.000 1.134 65 R CA 1.436 57.606 56.100 0.118 0.000 0.952 65 R CB 0.008 30.358 30.300 0.082 0.000 0.850 65 R HN 0.101 nan 8.270 nan 0.000 0.433 66 R N -0.995 119.614 120.500 0.182 0.000 2.073 66 R HA -0.157 4.169 4.340 -0.022 0.000 0.234 66 R C 2.181 178.576 176.300 0.157 0.000 1.134 66 R CA 1.854 58.041 56.100 0.146 0.000 0.952 66 R CB -0.392 29.986 30.300 0.129 0.000 0.850 66 R HN 0.300 nan 8.270 nan 0.000 0.433 67 Y N 0.803 121.196 120.300 0.154 0.000 2.314 67 Y HA -0.132 4.408 4.550 -0.018 0.000 0.293 67 Y C 2.388 178.436 175.900 0.246 0.000 1.129 67 Y CA 1.154 59.370 58.100 0.193 0.000 1.201 67 Y CB -0.130 38.420 38.460 0.151 0.000 0.999 67 Y HN -0.011 nan 8.280 nan 0.000 0.541 68 K N 0.233 120.800 120.400 0.279 0.000 2.026 68 K HA -0.186 4.121 4.320 -0.022 0.000 0.208 68 K C 1.701 178.397 176.600 0.160 0.000 1.048 68 K CA 1.607 57.992 56.287 0.164 0.000 0.929 68 K CB -0.095 32.444 32.500 0.066 0.000 0.713 68 K HN 0.215 nan 8.250 nan 0.000 0.439 69 N N 0.098 118.874 118.700 0.127 0.000 2.166 69 N HA -0.196 4.531 4.740 -0.022 0.000 0.186 69 N C 1.604 177.154 175.510 0.066 0.000 1.019 69 N CA 1.084 54.184 53.050 0.083 0.000 0.856 69 N CB -0.425 38.100 38.487 0.063 0.000 0.993 69 N HN 0.313 nan 8.380 nan 0.000 0.426 70 Y N 0.583 120.849 120.300 -0.056 0.000 2.114 70 Y HA -0.116 4.418 4.550 -0.027 0.000 0.284 70 Y C 1.912 177.703 175.900 -0.182 0.000 1.143 70 Y CA 1.455 59.437 58.100 -0.196 0.000 1.135 70 Y CB -0.739 37.479 38.460 -0.404 0.000 0.980 70 Y HN -0.084 nan 8.280 nan 0.000 0.499 71 F N -0.233 119.678 119.950 -0.065 0.000 2.365 71 F HA -0.149 4.368 4.527 -0.017 0.000 0.300 71 F C 2.162 178.026 175.800 0.106 0.000 1.090 71 F CA 1.082 59.078 58.000 -0.006 0.000 1.408 71 F CB -0.255 38.903 39.000 0.264 0.000 1.060 71 F HN 0.076 nan 8.300 nan 0.000 0.534 72 I N -1.415 119.266 120.570 0.185 0.000 2.333 72 I HA -0.228 3.928 4.170 -0.022 0.000 0.246 72 I C 2.324 178.485 176.117 0.073 0.000 1.106 72 I CA 0.926 62.324 61.300 0.162 0.000 1.411 72 I CB -0.491 37.566 38.000 0.094 0.000 1.082 72 I HN -0.071 nan 8.210 nan 0.000 0.420 73 S N 0.941 116.611 115.700 -0.050 0.000 2.419 73 S HA -0.142 4.314 4.470 -0.022 0.000 0.233 73 S C 1.908 176.391 174.600 -0.195 0.000 1.016 73 S CA 0.914 59.048 58.200 -0.109 0.000 0.974 73 S CB -0.332 62.793 63.200 -0.125 0.000 0.786 73 S HN 0.287 nan 8.310 nan 0.000 0.492 74 L N 2.210 123.233 121.223 -0.333 0.000 2.079 74 L HA -0.050 4.276 4.340 -0.022 0.000 0.210 74 L C 2.148 178.806 176.870 -0.354 0.000 1.081 74 L CA 1.929 56.506 54.840 -0.438 0.000 0.752 74 L CB -1.180 40.543 42.059 -0.560 0.000 0.896 74 L HN 0.309 nan 8.230 nan 0.000 0.433 75 G N -1.552 107.171 108.800 -0.128 0.000 2.471 75 G HA2 -0.208 3.738 3.960 -0.022 0.000 0.219 75 G HA3 -0.208 3.738 3.960 -0.022 0.000 0.219 75 G C 1.190 176.070 174.900 -0.032 0.000 1.125 75 G CA 0.719 45.824 45.100 0.009 0.000 0.775 75 G HN 0.440 nan 8.290 nan 0.000 0.548 76 D N -0.110 120.253 120.400 -0.062 0.000 2.323 76 D HA -0.032 4.595 4.640 -0.022 0.000 0.209 76 D C 2.454 178.683 176.300 -0.118 0.000 0.973 76 D CA 1.049 55.008 54.000 -0.068 0.000 0.874 76 D CB 0.510 41.275 40.800 -0.057 0.000 0.930 76 D HN 0.429 nan 8.370 nan 0.000 0.521 77 V N -2.131 117.676 119.914 -0.178 0.000 3.477 77 V HA 0.267 4.374 4.120 -0.022 0.000 0.297 77 V C 0.614 176.524 176.094 -0.307 0.000 1.433 77 V CA -0.386 61.785 62.300 -0.215 0.000 1.052 77 V CB -0.429 31.272 31.823 -0.202 0.000 0.895 77 V HN -0.119 nan 8.190 nan 0.000 0.438 78 L N 3.392 124.409 121.223 -0.344 0.000 2.540 78 L HA 0.241 4.568 4.340 -0.022 0.000 0.276 78 L C -1.410 175.148 176.870 -0.520 0.000 1.212 78 L CA -0.883 53.651 54.840 -0.509 0.000 0.893 78 L CB 0.337 42.167 42.059 -0.382 0.000 1.138 78 L HN 0.160 nan 8.230 nan 0.000 0.491 79 P HA 0.037 nan 4.420 nan 0.000 0.238 79 P C -0.500 176.598 177.300 -0.337 0.000 1.714 79 P CA -0.010 62.736 63.100 -0.589 0.000 0.908 79 P CB -0.240 31.000 31.700 -0.766 0.000 1.893 80 C N 0.904 120.095 119.300 -0.181 0.000 3.018 80 C HA 0.287 4.734 4.460 -0.022 0.000 0.413 80 C C 1.868 176.863 174.990 0.009 0.000 1.015 80 C CA -0.703 58.329 59.018 0.023 0.000 1.233 80 C CB 0.374 28.272 27.740 0.264 0.000 1.630 80 C HN 0.384 nan 8.230 nan 0.000 0.532 81 R N 2.504 123.008 120.500 0.007 0.000 2.094 81 R HA -0.105 4.221 4.340 -0.022 0.000 0.239 81 R C 1.733 178.046 176.300 0.023 0.000 1.137 81 R CA 2.371 58.472 56.100 0.003 0.000 0.943 81 R CB -0.233 30.069 30.300 0.002 0.000 0.850 81 R HN 0.908 nan 8.270 nan 0.000 0.433 82 L N 0.018 121.265 121.223 0.041 0.000 2.079 82 L HA -0.273 4.054 4.340 -0.022 0.000 0.210 82 L C 2.726 179.635 176.870 0.065 0.000 1.081 82 L CA 1.220 56.087 54.840 0.045 0.000 0.752 82 L CB -0.409 41.682 42.059 0.052 0.000 0.896 82 L HN 0.467 nan 8.230 nan 0.000 0.433 83 C N -0.543 118.820 119.300 0.104 0.000 2.429 83 C HA -0.119 4.328 4.460 -0.022 0.000 0.277 83 C C 2.880 177.941 174.990 0.119 0.000 1.262 83 C CA 0.435 59.542 59.018 0.147 0.000 1.733 83 C CB -1.015 26.868 27.740 0.239 0.000 2.010 83 C HN 0.444 nan 8.230 nan 0.000 0.483 84 R N 0.966 121.502 120.500 0.061 0.000 2.073 84 R HA -0.119 4.207 4.340 -0.022 0.000 0.234 84 R C 2.148 178.503 176.300 0.092 0.000 1.134 84 R CA 1.373 57.509 56.100 0.060 0.000 0.952 84 R CB -0.386 29.914 30.300 0.001 0.000 0.850 84 R HN 0.677 nan 8.270 nan 0.000 0.433 85 E N 0.569 120.794 120.200 0.041 0.000 2.051 85 E HA -0.178 4.159 4.350 -0.022 0.000 0.192 85 E C 2.181 178.757 176.600 -0.041 0.000 0.991 85 E CA 1.762 58.164 56.400 0.005 0.000 0.799 85 E CB -0.091 29.601 29.700 -0.013 0.000 0.748 85 E HN 0.349 nan 8.360 nan 0.000 0.449 86 S N 0.466 116.132 115.700 -0.055 0.000 2.368 86 S HA -0.231 4.226 4.470 -0.022 0.000 0.224 86 S C 2.093 176.558 174.600 -0.224 0.000 1.029 86 S CA 0.998 59.056 58.200 -0.237 0.000 0.988 86 S CB -0.670 62.446 63.200 -0.140 0.000 0.838 86 S HN 0.379 nan 8.310 nan 0.000 0.462 87 Y N 2.771 123.055 120.300 -0.027 0.000 2.114 87 Y HA -0.059 4.478 4.550 -0.021 0.000 0.284 87 Y C 2.295 178.258 175.900 0.106 0.000 1.143 87 Y CA 1.870 60.045 58.100 0.125 0.000 1.135 87 Y CB -0.431 38.101 38.460 0.119 0.000 0.980 87 Y HN 0.165 nan 8.280 nan 0.000 0.499 88 K N 0.193 120.659 120.400 0.109 0.000 2.103 88 K HA -0.237 4.069 4.320 -0.022 0.000 0.207 88 K C 2.232 178.803 176.600 -0.050 0.000 1.048 88 K CA 1.774 58.076 56.287 0.024 0.000 0.930 88 K CB -0.194 32.346 32.500 0.067 0.000 0.716 88 K HN 0.287 nan 8.250 nan 0.000 0.444 89 K N 0.714 121.047 120.400 -0.112 0.000 2.025 89 K HA -0.108 4.198 4.320 -0.022 0.000 0.207 89 K C 1.935 178.503 176.600 -0.054 0.000 1.049 89 K CA 1.286 57.490 56.287 -0.138 0.000 0.933 89 K CB -0.127 32.208 32.500 -0.275 0.000 0.714 89 K HN 0.064 nan 8.250 nan 0.000 0.438 90 F N 1.542 121.463 119.950 -0.048 0.000 2.134 90 F HA -0.164 4.349 4.527 -0.023 0.000 0.299 90 F C 2.098 177.866 175.800 -0.054 0.000 1.097 90 F CA 0.828 58.792 58.000 -0.061 0.000 1.264 90 F CB -0.210 38.739 39.000 -0.085 0.000 1.001 90 F HN 0.114 nan 8.300 nan 0.000 0.479 91 I N -1.254 119.356 120.570 0.066 0.000 3.550 91 I HA 0.008 4.164 4.170 -0.022 0.000 0.295 91 I C 1.104 177.270 176.117 0.081 0.000 1.291 91 I CA 1.167 62.528 61.300 0.101 0.000 1.298 91 I CB -0.586 37.410 38.000 -0.006 0.000 1.026 91 I HN 0.105 nan 8.210 nan 0.000 0.491 92 T N -2.335 112.256 114.554 0.062 0.000 3.144 92 T HA 0.274 4.611 4.350 -0.022 0.000 0.290 92 T C 0.502 175.231 174.700 0.048 0.000 0.966 92 T CA 0.314 62.438 62.100 0.041 0.000 0.907 92 T CB -0.275 68.605 68.868 0.020 0.000 1.152 92 T HN 0.447 nan 8.240 nan 0.000 0.532 93 T N -1.914 112.687 114.554 0.078 0.000 2.923 93 T HA 0.696 5.033 4.350 -0.022 0.000 0.311 93 T C 0.664 175.420 174.700 0.094 0.000 1.183 93 T CA -0.050 62.095 62.100 0.075 0.000 1.020 93 T CB 1.399 70.310 68.868 0.072 0.000 1.165 93 T HN 1.207 nan 8.240 nan 0.000 0.482 94 G N 2.724 111.564 108.800 0.068 0.000 2.575 94 G HA2 -0.309 3.638 3.960 -0.022 0.000 0.267 94 G HA3 -0.309 3.638 3.960 -0.022 0.000 0.267 94 G C 0.612 175.546 174.900 0.057 0.000 1.264 94 G CA 0.570 45.705 45.100 0.058 0.000 0.935 94 G HN 1.447 nan 8.290 nan 0.000 0.568 95 K N -0.803 119.623 120.400 0.043 0.000 2.486 95 K HA 0.092 4.399 4.320 -0.022 0.000 0.194 95 K C 1.949 178.602 176.600 0.088 0.000 1.033 95 K CA 1.970 58.284 56.287 0.045 0.000 1.004 95 K CB -0.202 32.308 32.500 0.016 0.000 0.798 95 K HN 0.753 nan 8.250 nan 0.000 0.495 96 T N -1.809 112.798 114.554 0.087 0.000 3.107 96 T HA 0.328 4.664 4.350 -0.022 0.000 0.249 96 T C 0.811 175.719 174.700 0.347 0.000 1.096 96 T CA -0.270 61.915 62.100 0.142 0.000 1.012 96 T CB 0.107 68.950 68.868 -0.041 0.000 0.977 96 T HN 0.285 nan 8.240 nan 0.000 0.527 97 A N 1.883 124.830 122.820 0.210 0.000 2.511 97 A HA 0.510 4.817 4.320 -0.022 0.000 0.242 97 A C 0.207 177.827 177.584 0.061 0.000 1.069 97 A CA -0.565 51.557 52.037 0.142 0.000 0.763 97 A CB -0.185 18.852 19.000 0.061 0.000 1.001 97 A HN 0.514 nan 8.150 nan 0.000 0.498 98 L N 4.505 125.706 121.223 -0.035 0.000 2.385 98 L HA 0.403 4.730 4.340 -0.022 0.000 0.285 98 L C 0.754 177.468 176.870 -0.259 0.000 1.125 98 L CA 0.727 55.339 54.840 -0.379 0.000 0.890 98 L CB -0.285 41.566 42.059 -0.347 0.000 1.251 98 L HN 0.841 nan 8.230 nan 0.000 0.445 99 T N 0.066 114.458 114.554 -0.270 0.000 2.919 99 T HA 0.392 4.729 4.350 -0.022 0.000 0.282 99 T C 0.994 175.590 174.700 -0.173 0.000 1.020 99 T CA -0.767 61.236 62.100 -0.161 0.000 0.994 99 T CB 0.857 69.665 68.868 -0.101 0.000 1.180 99 T HN 0.441 nan 8.240 nan 0.000 0.566 100 N N 0.395 119.033 118.700 -0.104 0.000 2.381 100 N HA -0.077 4.650 4.740 -0.022 0.000 0.182 100 N C 1.380 176.843 175.510 -0.078 0.000 1.025 100 N CA 0.855 53.857 53.050 -0.080 0.000 0.888 100 N CB -0.236 38.226 38.487 -0.041 0.000 0.965 100 N HN 0.633 nan 8.380 nan 0.000 0.438 101 E N 0.398 120.551 120.200 -0.079 0.000 2.204 101 E HA -0.027 4.309 4.350 -0.022 0.000 0.194 101 E C 1.965 178.513 176.600 -0.086 0.000 0.989 101 E CA 0.220 56.584 56.400 -0.060 0.000 0.824 101 E CB -0.193 29.481 29.700 -0.044 0.000 0.756 101 E HN 0.079 nan 8.360 nan 0.000 0.477 102 V N 0.443 120.255 119.914 -0.168 0.000 2.667 102 V HA -0.135 3.972 4.120 -0.022 0.000 0.252 102 V C 1.675 177.631 176.094 -0.230 0.000 1.065 102 V CA 1.138 63.291 62.300 -0.246 0.000 1.083 102 V CB -0.284 31.212 31.823 -0.545 0.000 0.692 102 V HN 0.265 nan 8.190 nan 0.000 0.468 103 L N -0.326 120.790 121.223 -0.179 0.000 2.611 103 L HA 0.140 4.467 4.340 -0.022 0.000 0.229 103 L C 2.346 179.270 176.870 0.091 0.000 1.137 103 L CA 0.248 55.034 54.840 -0.091 0.000 0.901 103 L CB -0.487 41.538 42.059 -0.056 0.000 1.098 103 L HN 0.236 nan 8.230 nan 0.000 0.456 104 R N 1.852 122.378 120.500 0.044 0.000 2.094 104 R HA -0.173 4.154 4.340 -0.022 0.000 0.239 104 R C 0.272 176.636 176.300 0.106 0.000 1.137 104 R CA 2.069 58.206 56.100 0.062 0.000 0.943 104 R CB 0.120 30.444 30.300 0.039 0.000 0.850 104 R HN 0.637 nan 8.270 nan 0.000 0.433 105 N N -3.323 115.473 118.700 0.160 0.000 3.277 105 N HA 0.062 4.788 4.740 -0.022 0.000 0.278 105 N C -0.195 175.472 175.510 0.262 0.000 1.544 105 N CA -0.807 52.340 53.050 0.163 0.000 0.869 105 N CB 0.366 38.905 38.487 0.088 0.000 1.584 105 N HN -0.132 nan 8.380 nan 0.000 0.564 106 R N -0.985 119.636 120.500 0.203 0.000 2.105 106 R HA -0.217 4.110 4.340 -0.022 0.000 0.239 106 R C 1.620 177.969 176.300 0.082 0.000 1.135 106 R CA 1.847 58.055 56.100 0.179 0.000 0.967 106 R CB -0.664 29.691 30.300 0.091 0.000 0.861 106 R HN 0.761 nan 8.270 nan 0.000 0.442 107 H N 0.122 119.224 119.070 0.053 0.000 2.290 107 H HA -0.110 4.433 4.556 -0.022 0.000 0.298 107 H C 2.035 177.370 175.328 0.013 0.000 1.087 107 H CA 2.855 58.945 56.048 0.070 0.000 1.291 107 H CB -0.416 29.389 29.762 0.072 0.000 1.369 107 H HN 0.362 nan 8.280 nan 0.000 0.492 108 T N -1.486 113.001 114.554 -0.111 0.000 2.867 108 T HA -0.141 4.196 4.350 -0.022 0.000 0.268 108 T C 2.093 176.719 174.700 -0.122 0.000 1.057 108 T CA 1.240 63.237 62.100 -0.171 0.000 1.136 108 T CB -0.588 68.258 68.868 -0.038 0.000 0.874 108 T HN 0.256 nan 8.240 nan 0.000 0.466 109 L N 2.422 123.580 121.223 -0.108 0.000 2.072 109 L HA 0.050 4.377 4.340 -0.022 0.000 0.205 109 L C 2.828 179.703 176.870 0.008 0.000 1.079 109 L CA 2.318 57.084 54.840 -0.124 0.000 0.752 109 L CB -1.089 40.732 42.059 -0.395 0.000 0.906 109 L HN 0.570 nan 8.230 nan 0.000 0.436 110 T N -3.120 111.376 114.554 -0.097 0.000 2.821 110 T HA -0.206 4.131 4.350 -0.022 0.000 0.267 110 T C 1.965 176.752 174.700 0.144 0.000 1.046 110 T CA 1.356 63.415 62.100 -0.068 0.000 1.139 110 T CB -0.346 68.249 68.868 -0.455 0.000 0.871 110 T HN 0.132 nan 8.240 nan 0.000 0.454 111 K N 0.507 120.832 120.400 -0.125 0.000 2.057 111 K HA -0.052 4.255 4.320 -0.022 0.000 0.206 111 K C 1.892 178.494 176.600 0.003 0.000 1.050 111 K CA 1.250 57.318 56.287 -0.364 0.000 0.935 111 K CB -0.958 31.050 32.500 -0.820 0.000 0.715 111 K HN 0.616 nan 8.250 nan 0.000 0.439 112 W N 0.063 121.287 121.300 -0.127 0.000 2.335 112 W HA -0.206 4.439 4.660 -0.025 0.000 0.311 112 W C 1.651 178.188 176.519 0.030 0.000 1.213 112 W CA 1.701 59.002 57.345 -0.074 0.000 1.274 112 W CB -0.723 28.663 29.460 -0.123 0.000 1.148 112 W HN 0.115 nan 8.180 nan 0.000 0.498 113 F N 0.019 119.767 119.950 -0.337 0.000 2.234 113 F HA -0.161 4.353 4.527 -0.022 0.000 0.299 113 F C 2.369 178.086 175.800 -0.138 0.000 1.087 113 F CA 1.778 59.434 58.000 -0.572 0.000 1.340 113 F CB -1.319 37.510 39.000 -0.284 0.000 1.031 113 F HN 0.098 nan 8.300 nan 0.000 0.500 114 Y N 1.031 121.350 120.300 0.032 0.000 2.145 114 Y HA -0.245 4.292 4.550 -0.023 0.000 0.286 114 Y C 2.154 177.951 175.900 -0.172 0.000 1.145 114 Y CA 2.181 60.320 58.100 0.064 0.000 1.148 114 Y CB -0.781 37.782 38.460 0.171 0.000 0.981 114 Y HN -0.009 nan 8.280 nan 0.000 0.507 115 D N -0.310 119.894 120.400 -0.326 0.000 2.144 115 D HA -0.164 4.463 4.640 -0.022 0.000 0.199 115 D C 2.425 178.391 176.300 -0.556 0.000 0.984 115 D CA 1.611 55.340 54.000 -0.453 0.000 0.834 115 D CB -0.379 40.274 40.800 -0.244 0.000 0.955 115 D HN 0.357 nan 8.370 nan 0.000 0.465 116 V N 0.430 119.948 119.914 -0.661 0.000 2.343 116 V HA -0.250 3.856 4.120 -0.022 0.000 0.247 116 V C 2.311 178.081 176.094 -0.539 0.000 1.051 116 V CA 1.731 63.633 62.300 -0.663 0.000 1.036 116 V CB -0.608 30.721 31.823 -0.824 0.000 0.654 116 V HN 0.356 nan 8.190 nan 0.000 0.451 117 H N 0.046 118.627 119.070 -0.816 0.000 2.353 117 H HA -0.159 4.384 4.556 -0.021 0.000 0.300 117 H C 2.366 177.236 175.328 -0.763 0.000 1.090 117 H CA 1.501 56.895 56.048 -1.091 0.000 1.327 117 H CB 0.264 29.327 29.762 -1.165 0.000 1.383 117 H HN 0.362 nan 8.280 nan 0.000 0.508 118 N N 0.397 118.750 118.700 -0.578 0.000 2.188 118 N HA -0.107 4.619 4.740 -0.022 0.000 0.184 118 N C 1.943 177.223 175.510 -0.384 0.000 1.018 118 N CA 1.026 53.775 53.050 -0.502 0.000 0.858 118 N CB -0.392 37.748 38.487 -0.578 0.000 0.989 118 N HN 0.440 nan 8.380 nan 0.000 0.426 119 A N 0.615 123.137 122.820 -0.496 0.000 1.902 119 A HA -0.075 4.232 4.320 -0.022 0.000 0.217 119 A C 2.493 179.817 177.584 -0.434 0.000 1.181 119 A CA 1.238 52.890 52.037 -0.643 0.000 0.623 119 A CB -0.680 17.573 19.000 -1.245 0.000 0.818 119 A HN 0.105 nan 8.150 nan 0.000 0.443 120 V N 0.861 120.636 119.914 -0.231 0.000 2.358 120 V HA -0.235 3.872 4.120 -0.022 0.000 0.246 120 V C 2.318 178.482 176.094 0.116 0.000 1.047 120 V CA 1.990 64.391 62.300 0.169 0.000 1.035 120 V CB -0.979 31.074 31.823 0.383 0.000 0.658 120 V HN 0.537 nan 8.190 nan 0.000 0.452 121 N N 1.084 119.787 118.700 0.004 0.000 2.036 121 N HA -0.187 4.540 4.740 -0.022 0.000 0.195 121 N C 1.662 177.183 175.510 0.019 0.000 1.037 121 N CA 1.960 55.021 53.050 0.018 0.000 0.855 121 N CB -0.722 37.729 38.487 -0.060 0.000 1.033 121 N HN 0.496 nan 8.380 nan 0.000 0.423 122 N N 0.852 119.534 118.700 -0.030 0.000 2.094 122 N HA -0.150 4.576 4.740 -0.022 0.000 0.191 122 N C 1.544 177.080 175.510 0.043 0.000 1.023 122 N CA 0.970 54.012 53.050 -0.012 0.000 0.857 122 N CB -0.169 38.289 38.487 -0.048 0.000 1.013 122 N HN 0.373 nan 8.380 nan 0.000 0.426 123 K N 0.529 120.989 120.400 0.099 0.000 2.147 123 K HA 0.003 4.310 4.320 -0.022 0.000 0.205 123 K C 0.916 177.580 176.600 0.107 0.000 1.049 123 K CA 0.814 57.189 56.287 0.146 0.000 0.936 123 K CB 0.017 32.677 32.500 0.266 0.000 0.722 123 K HN 0.192 nan 8.250 nan 0.000 0.446 124 L N 1.180 122.463 121.223 0.101 0.000 2.629 124 L HA 0.088 4.414 4.340 -0.022 0.000 0.230 124 L C -0.315 176.587 176.870 0.053 0.000 1.151 124 L CA 0.017 54.907 54.840 0.084 0.000 0.924 124 L CB 0.076 42.199 42.059 0.105 0.000 1.137 124 L HN 0.217 nan 8.230 nan 0.000 0.457 125 E N -0.222 120.001 120.200 0.039 0.000 2.694 125 E HA -0.164 4.173 4.350 -0.022 0.000 0.272 125 E C -0.297 176.300 176.600 -0.005 0.000 1.040 125 E CA 0.836 57.245 56.400 0.014 0.000 0.809 125 E CB -2.139 27.568 29.700 0.012 0.000 1.389 125 E HN 0.397 nan 8.360 nan 0.000 0.413 126 V N -2.943 116.970 119.914 -0.001 0.000 3.040 126 V HA 0.887 4.994 4.120 -0.022 0.000 0.312 126 V C -0.385 175.689 176.094 -0.034 0.000 1.115 126 V CA -0.899 61.381 62.300 -0.034 0.000 0.998 126 V CB 3.179 34.998 31.823 -0.006 0.000 1.042 126 V HN 0.026 nan 8.190 nan 0.000 0.433 127 D N 0.667 121.014 120.400 -0.088 0.000 2.591 127 D HA 0.312 4.939 4.640 -0.022 0.000 0.222 127 D C -0.859 175.383 176.300 -0.096 0.000 1.360 127 D CA -0.246 53.723 54.000 -0.053 0.000 0.967 127 D CB 1.735 42.499 40.800 -0.060 0.000 1.456 127 D HN 0.608 nan 8.370 nan 0.000 0.588 128 Y N 1.775 122.000 120.300 -0.125 0.000 2.529 128 Y HA 0.187 4.724 4.550 -0.022 0.000 0.290 128 Y C 2.133 177.991 175.900 -0.070 0.000 1.177 128 Y CA 0.853 58.892 58.100 -0.101 0.000 1.305 128 Y CB 0.243 38.621 38.460 -0.137 0.000 1.047 128 Y HN 0.726 nan 8.280 nan 0.000 0.522 129 G N 0.910 109.739 108.800 0.048 0.000 2.258 129 G HA2 -0.321 3.626 3.960 -0.022 0.000 0.274 129 G HA3 -0.321 3.626 3.960 -0.022 0.000 0.274 129 G C 0.028 174.967 174.900 0.066 0.000 1.021 129 G CA 0.138 45.260 45.100 0.037 0.000 0.798 129 G HN 0.322 nan 8.290 nan 0.000 0.507 130 L N 1.683 122.963 121.223 0.095 0.000 2.281 130 L HA 0.431 4.758 4.340 -0.022 0.000 0.285 130 L C 1.336 178.318 176.870 0.186 0.000 1.074 130 L CA -0.141 54.763 54.840 0.106 0.000 0.817 130 L CB 1.213 43.320 42.059 0.080 0.000 1.168 130 L HN 0.413 nan 8.230 nan 0.000 0.434 131 S N 2.011 117.771 115.700 0.099 0.000 2.614 131 S HA 0.014 4.471 4.470 -0.022 0.000 0.265 131 S C 0.870 175.393 174.600 -0.127 0.000 1.303 131 S CA -0.441 57.800 58.200 0.068 0.000 1.000 131 S CB 0.694 63.911 63.200 0.028 0.000 0.935 131 S HN 0.575 nan 8.310 nan 0.000 0.551 132 Y N 1.349 121.334 120.300 -0.524 0.000 2.274 132 Y HA -0.085 4.451 4.550 -0.023 0.000 0.290 132 Y C 2.093 177.820 175.900 -0.288 0.000 1.145 132 Y CA 2.038 59.634 58.100 -0.840 0.000 1.203 132 Y CB -0.384 37.647 38.460 -0.715 0.000 0.984 132 Y HN 0.726 nan 8.280 nan 0.000 0.533 133 E N 0.238 120.276 120.200 -0.270 0.000 2.106 133 E HA -0.175 4.162 4.350 -0.022 0.000 0.192 133 E C 1.773 178.258 176.600 -0.191 0.000 0.984 133 E CA 1.285 57.541 56.400 -0.241 0.000 0.806 133 E CB -0.362 29.287 29.700 -0.084 0.000 0.750 133 E HN 0.623 nan 8.360 nan 0.000 0.458 134 D N 0.535 120.855 120.400 -0.133 0.000 2.144 134 D HA -0.105 4.522 4.640 -0.022 0.000 0.199 134 D C 2.105 178.351 176.300 -0.091 0.000 0.984 134 D CA 0.736 54.684 54.000 -0.085 0.000 0.834 134 D CB -0.024 40.752 40.800 -0.040 0.000 0.955 134 D HN 0.041 nan 8.370 nan 0.000 0.465 135 V N 0.873 120.721 119.914 -0.110 0.000 2.379 135 V HA -0.171 3.936 4.120 -0.022 0.000 0.245 135 V C 2.708 178.791 176.094 -0.018 0.000 1.044 135 V CA 0.838 63.132 62.300 -0.010 0.000 1.036 135 V CB -0.376 31.468 31.823 0.035 0.000 0.664 135 V HN 0.035 nan 8.190 nan 0.000 0.453 136 V N 0.904 120.734 119.914 -0.140 0.000 2.295 136 V HA -0.242 3.865 4.120 -0.022 0.000 0.246 136 V C 2.345 178.389 176.094 -0.083 0.000 1.049 136 V CA 2.144 64.420 62.300 -0.040 0.000 1.024 136 V CB -0.839 30.887 31.823 -0.162 0.000 0.648 136 V HN 0.586 nan 8.190 nan 0.000 0.447 137 N N 0.218 118.857 118.700 -0.101 0.000 2.166 137 N HA -0.183 4.544 4.740 -0.022 0.000 0.186 137 N C 1.850 177.283 175.510 -0.128 0.000 1.019 137 N CA 1.482 54.475 53.050 -0.096 0.000 0.856 137 N CB -0.297 38.137 38.487 -0.088 0.000 0.993 137 N HN 0.556 nan 8.380 nan 0.000 0.426 138 K N 0.327 120.645 120.400 -0.136 0.000 2.002 138 K HA -0.135 4.171 4.320 -0.022 0.000 0.209 138 K C 1.673 178.141 176.600 -0.220 0.000 1.048 138 K CA 1.224 57.400 56.287 -0.185 0.000 0.930 138 K CB -0.187 32.187 32.500 -0.210 0.000 0.714 138 K HN 0.100 nan 8.250 nan 0.000 0.438 139 Y N 1.185 121.330 120.300 -0.258 0.000 2.314 139 Y HA -0.042 4.495 4.550 -0.022 0.000 0.293 139 Y C 2.221 178.032 175.900 -0.148 0.000 1.129 139 Y CA 0.797 58.723 58.100 -0.290 0.000 1.201 139 Y CB 0.143 37.927 38.460 -1.127 0.000 0.999 139 Y HN 0.142 nan 8.280 nan 0.000 0.541 140 E N -0.177 119.973 120.200 -0.084 0.000 2.338 140 E HA -0.126 4.211 4.350 -0.022 0.000 0.197 140 E C 2.156 178.729 176.600 -0.046 0.000 1.007 140 E CA 1.078 57.485 56.400 0.011 0.000 0.849 140 E CB -0.319 29.400 29.700 0.032 0.000 0.774 140 E HN 0.504 nan 8.360 nan 0.000 0.506 141 S N -0.532 115.062 115.700 -0.176 0.000 2.507 141 S HA -0.051 4.406 4.470 -0.022 0.000 0.235 141 S C 1.312 175.609 174.600 -0.505 0.000 0.988 141 S CA 0.369 58.346 58.200 -0.372 0.000 0.944 141 S CB -0.388 62.480 63.200 -0.554 0.000 0.762 141 S HN 0.137 nan 8.310 nan 0.000 0.526 142 F N 0.991 120.907 119.950 -0.055 0.000 2.639 142 F HA 0.492 5.007 4.527 -0.021 0.000 0.302 142 F C 0.897 176.712 175.800 0.026 0.000 1.097 142 F CA -1.065 56.925 58.000 -0.018 0.000 1.294 142 F CB 0.142 39.129 39.000 -0.022 0.000 1.027 142 F HN -0.006 nan 8.300 nan 0.000 0.550 143 R N 2.282 122.867 120.500 0.142 0.000 2.538 143 R HA 0.366 4.692 4.340 -0.022 0.000 0.282 143 R C -0.001 176.360 176.300 0.102 0.000 1.009 143 R CA 0.139 56.317 56.100 0.131 0.000 1.063 143 R CB 0.082 30.441 30.300 0.097 0.000 0.945 143 R HN 0.222 nan 8.270 nan 0.000 0.414 144 A N 0.000 122.884 122.820 0.107 0.000 2.254 144 A HA 0.000 4.307 4.320 -0.022 0.000 0.244 144 A CA 0.000 52.087 52.037 0.084 0.000 0.836 144 A CB 0.000 19.053 19.000 0.089 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486