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 5p2p_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALFQFRSMIK cAIPGSHPLM DFNNYGcYcG WGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLSG cXXXXXYPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYc 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.522 177.584 -0.103 0.000 1.274 1 A CA 0.000 51.954 52.037 -0.138 0.000 0.836 1 A CB 0.000 18.944 19.000 -0.093 0.000 0.831 2 L N 0.549 121.878 121.223 0.177 0.000 2.064 2 L HA -0.269 4.433 4.340 0.603 0.000 0.216 2 L C 2.551 179.554 176.870 0.222 0.000 1.077 2 L CA 2.775 57.793 54.840 0.296 0.000 0.766 2 L CB -0.828 41.415 42.059 0.307 0.000 0.890 2 L HN 0.986 nan 8.230 nan 0.000 0.435 3 F N -0.261 119.760 119.950 0.120 0.000 2.234 3 F HA -0.144 4.751 4.527 0.614 0.000 0.299 3 F C 2.437 178.283 175.800 0.078 0.000 1.087 3 F CA 0.792 58.840 58.000 0.079 0.000 1.340 3 F CB -0.830 38.198 39.000 0.046 0.000 1.031 3 F HN -0.003 nan 8.300 nan 0.000 0.500 4 Q N -0.350 119.022 119.800 -0.714 0.000 2.172 4 Q HA -0.094 4.608 4.340 0.603 0.000 0.200 4 Q C 2.035 177.945 176.000 -0.150 0.000 0.964 4 Q CA 1.237 56.736 55.803 -0.508 0.000 0.855 4 Q CB -0.426 27.766 28.738 -0.910 0.000 0.918 4 Q HN 0.528 nan 8.270 nan 0.000 0.444 5 F N 1.676 121.528 119.950 -0.163 0.000 2.113 5 F HA -0.116 4.715 4.527 0.507 0.000 0.297 5 F C 2.199 177.987 175.800 -0.020 0.000 1.103 5 F CA 1.272 59.241 58.000 -0.052 0.000 1.248 5 F CB -0.148 38.894 39.000 0.070 0.000 0.999 5 F HN -0.126 nan 8.300 nan 0.000 0.475 6 R N 0.016 120.451 120.500 -0.109 0.000 2.113 6 R HA -0.173 4.529 4.340 0.603 0.000 0.244 6 R C 2.350 178.605 176.300 -0.075 0.000 1.142 6 R CA 1.859 57.887 56.100 -0.121 0.000 0.953 6 R CB -0.862 29.455 30.300 0.028 0.000 0.860 6 R HN 0.286 nan 8.270 nan 0.000 0.438 7 S N 0.515 116.218 115.700 0.005 0.000 2.428 7 S HA -0.075 4.757 4.470 0.603 0.000 0.230 7 S C 1.732 176.376 174.600 0.074 0.000 1.014 7 S CA 0.790 59.030 58.200 0.067 0.000 0.957 7 S CB -0.024 63.276 63.200 0.167 0.000 0.784 7 S HN 0.318 nan 8.310 nan 0.000 0.499 8 M N 0.699 120.302 119.600 0.004 0.000 2.229 8 M HA -0.005 4.837 4.480 0.603 0.000 0.264 8 M C 1.542 177.813 176.300 -0.048 0.000 1.063 8 M CA 1.399 56.694 55.300 -0.008 0.000 1.114 8 M CB -0.164 32.389 32.600 -0.079 0.000 1.387 8 M HN 0.267 nan 8.290 nan 0.000 0.420 9 I N -0.435 120.045 120.570 -0.151 0.000 2.333 9 I HA -0.245 4.286 4.170 0.603 0.000 0.246 9 I C 2.359 178.472 176.117 -0.006 0.000 1.106 9 I CA 0.864 62.090 61.300 -0.124 0.000 1.411 9 I CB -0.418 37.468 38.000 -0.190 0.000 1.082 9 I HN 0.160 nan 8.210 nan 0.000 0.420 10 K N 0.206 120.603 120.400 -0.005 0.000 2.152 10 K HA -0.248 4.433 4.320 0.603 0.000 0.206 10 K C 2.311 178.926 176.600 0.024 0.000 1.048 10 K CA 1.677 57.968 56.287 0.007 0.000 0.933 10 K CB -0.444 32.044 32.500 -0.019 0.000 0.721 10 K HN 0.480 nan 8.250 nan 0.000 0.447 11 c N 0.198 118.822 118.600 0.041 0.000 2.466 11 c HA 0.090 5.022 4.570 0.603 0.000 0.278 11 c C 2.679 176.794 174.090 0.042 0.000 1.288 11 c CA 1.054 57.416 56.329 0.055 0.000 1.722 11 c CB -0.683 41.888 42.510 0.102 0.000 2.017 11 c HN 0.451 nan 8.230 nan 0.000 0.488 12 A N 0.041 122.880 122.820 0.033 0.000 2.072 12 A HA 0.363 5.045 4.320 0.603 0.000 0.216 12 A C 1.026 178.635 177.584 0.040 0.000 1.156 12 A CA 0.955 53.007 52.037 0.026 0.000 0.701 12 A CB -0.336 18.664 19.000 0.000 0.000 0.816 12 A HN 0.693 nan 8.150 nan 0.000 0.458 13 I N -0.713 119.890 120.570 0.055 0.000 2.796 13 I HA 0.208 4.739 4.170 0.603 0.000 0.279 13 I C -2.298 173.853 176.117 0.058 0.000 1.289 13 I CA -1.667 59.679 61.300 0.076 0.000 1.021 13 I CB 1.583 39.667 38.000 0.140 0.000 1.414 13 I HN -0.069 nan 8.210 nan 0.000 0.562 14 P HA -0.186 nan 4.420 nan 0.000 0.216 14 P C 1.564 178.875 177.300 0.018 0.000 1.154 14 P CA 1.515 64.627 63.100 0.021 0.000 0.865 14 P CB 0.215 31.927 31.700 0.020 0.000 0.789 15 G N -1.009 107.811 108.800 0.033 0.000 3.088 15 G HA2 0.062 4.383 3.960 0.603 0.000 0.212 15 G HA3 0.062 4.383 3.960 0.603 0.000 0.212 15 G C 0.406 175.365 174.900 0.099 0.000 1.173 15 G CA 0.127 45.259 45.100 0.053 0.000 0.779 15 G HN 0.432 nan 8.290 nan 0.000 0.540 16 S N -0.757 114.980 115.700 0.061 0.000 2.632 16 S HA 0.377 5.208 4.470 0.603 0.000 0.267 16 S C -0.154 174.435 174.600 -0.017 0.000 1.276 16 S CA -0.622 57.630 58.200 0.087 0.000 0.998 16 S CB 0.934 64.203 63.200 0.116 0.000 0.953 16 S HN 0.353 nan 8.310 nan 0.000 0.547 17 H N 1.021 120.042 119.070 -0.082 0.000 2.379 17 H HA 0.239 5.156 4.556 0.602 0.000 0.229 17 H C -2.113 173.177 175.328 -0.064 0.000 1.423 17 H CA -1.701 54.312 56.048 -0.059 0.000 1.375 17 H CB 0.683 30.401 29.762 -0.074 0.000 1.592 17 H HN 0.494 nan 8.280 nan 0.000 0.507 18 P HA -0.298 nan 4.420 nan 0.000 0.222 18 P C 1.952 179.341 177.300 0.148 0.000 1.159 18 P CA 1.609 64.835 63.100 0.210 0.000 0.920 18 P CB 0.085 31.871 31.700 0.144 0.000 0.793 19 L N -4.498 116.785 121.223 0.100 0.000 2.056 19 L HA -0.051 4.651 4.340 0.603 0.000 0.207 19 L C 2.193 179.107 176.870 0.073 0.000 1.078 19 L CA 1.967 56.866 54.840 0.098 0.000 0.749 19 L CB -1.420 40.692 42.059 0.089 0.000 0.901 19 L HN -0.082 nan 8.230 nan 0.000 0.433 20 M N 0.249 119.882 119.600 0.054 0.000 2.447 20 M HA -0.009 4.833 4.480 0.603 0.000 0.264 20 M C 1.404 177.680 176.300 -0.039 0.000 1.095 20 M CA 1.067 56.378 55.300 0.017 0.000 1.125 20 M CB -0.308 32.293 32.600 0.001 0.000 1.389 20 M HN 0.149 nan 8.290 nan 0.000 0.459 21 D N -0.383 119.931 120.400 -0.143 0.000 2.197 21 D HA 0.043 5.044 4.640 0.603 0.000 0.212 21 D C 1.378 177.431 176.300 -0.411 0.000 0.963 21 D CA 1.375 55.131 54.000 -0.407 0.000 0.864 21 D CB 0.021 40.301 40.800 -0.867 0.000 1.009 21 D HN 0.324 nan 8.370 nan 0.000 0.479 22 F N 0.135 120.109 119.950 0.039 0.000 2.704 22 F HA 0.178 5.071 4.527 0.610 0.000 0.304 22 F C 0.960 176.782 175.800 0.036 0.000 1.094 22 F CA -0.525 57.431 58.000 -0.073 0.000 1.275 22 F CB -0.118 38.690 39.000 -0.319 0.000 1.073 22 F HN -0.214 nan 8.300 nan 0.000 0.586 23 N N 1.745 120.575 118.700 0.216 0.000 2.514 23 N HA -0.015 5.087 4.740 0.603 0.000 0.277 23 N C -0.318 175.299 175.510 0.178 0.000 1.126 23 N CA 0.311 53.481 53.050 0.200 0.000 0.978 23 N CB 0.257 38.843 38.487 0.165 0.000 1.106 23 N HN 0.180 nan 8.380 nan 0.000 0.461 24 N N 1.813 120.616 118.700 0.172 0.000 2.780 24 N HA -0.275 4.826 4.740 0.603 0.000 0.247 24 N C -1.608 173.976 175.510 0.125 0.000 1.076 24 N CA 0.616 53.739 53.050 0.122 0.000 0.688 24 N CB -1.716 36.820 38.487 0.083 0.000 0.957 24 N HN 0.578 nan 8.380 nan 0.000 0.551 25 Y N 0.560 120.873 120.300 0.022 0.000 2.350 25 Y HA 0.528 5.440 4.550 0.603 0.000 0.338 25 Y C 0.975 176.862 175.900 -0.022 0.000 0.961 25 Y CA 0.901 58.987 58.100 -0.024 0.000 1.100 25 Y CB 1.021 39.456 38.460 -0.043 0.000 1.179 25 Y HN 0.446 nan 8.280 nan 0.000 0.454 26 G N 2.839 111.386 108.800 -0.422 0.000 2.562 26 G HA2 -0.301 4.021 3.960 0.603 0.000 0.250 26 G HA3 -0.301 4.021 3.960 0.603 0.000 0.250 26 G C 0.554 175.401 174.900 -0.089 0.000 1.269 26 G CA -0.112 44.853 45.100 -0.225 0.000 0.919 26 G HN 0.876 nan 8.290 nan 0.000 0.574 27 c N -1.371 117.213 118.600 -0.026 0.000 2.674 27 c HA 0.403 5.335 4.570 0.603 0.000 0.276 27 c C 2.044 175.954 174.090 -0.300 0.000 1.300 27 c CA 1.385 57.625 56.329 -0.149 0.000 1.732 27 c CB -0.960 41.456 42.510 -0.157 0.000 2.076 27 c HN 0.502 nan 8.230 nan 0.000 0.548 28 Y N -0.899 119.433 120.300 0.054 0.000 2.444 28 Y HA 0.218 5.121 4.550 0.587 0.000 0.252 28 Y C 1.364 177.340 175.900 0.126 0.000 1.091 28 Y CA -0.267 57.880 58.100 0.077 0.000 1.276 28 Y CB -0.131 38.373 38.460 0.072 0.000 1.170 28 Y HN 0.115 nan 8.280 nan 0.000 0.517 29 c N 2.493 121.259 118.600 0.276 0.000 2.383 29 c HA 0.691 5.623 4.570 0.603 0.000 0.350 29 c C 1.077 175.310 174.090 0.239 0.000 1.173 29 c CA -0.039 56.447 56.329 0.260 0.000 1.645 29 c CB -1.459 41.191 42.510 0.233 0.000 2.221 29 c HN 0.730 nan 8.230 nan 0.000 0.528 30 G N 2.456 111.415 108.800 0.266 0.000 2.354 30 G HA2 0.071 4.392 3.960 0.603 0.000 0.582 30 G HA3 0.071 4.392 3.960 0.603 0.000 0.582 30 G C -1.123 173.961 174.900 0.307 0.000 1.316 30 G CA -0.884 44.379 45.100 0.272 0.000 0.995 30 G HN 0.796 nan 8.290 nan 0.000 0.573 31 W N 1.879 123.258 121.300 0.131 0.000 2.397 31 W HA 0.496 5.492 4.660 0.560 0.000 0.327 31 W C 0.995 177.581 176.519 0.112 0.000 1.421 31 W CA 2.282 59.702 57.345 0.126 0.000 1.288 31 W CB -0.053 29.449 29.460 0.071 0.000 1.312 31 W HN 2.393 nan 8.180 nan 0.000 0.559 32 G N 2.902 111.522 108.800 -0.301 0.000 2.627 32 G HA2 0.454 4.776 3.960 0.603 0.000 0.214 32 G HA3 0.454 4.776 3.960 0.603 0.000 0.214 32 G C -0.236 174.582 174.900 -0.138 0.000 1.331 32 G CA -0.340 44.535 45.100 -0.375 0.000 0.891 32 G HN 2.011 nan 8.290 nan 0.000 0.539 33 G N -2.216 106.442 108.800 -0.236 0.000 2.322 33 G HA2 0.692 5.014 3.960 0.603 0.000 0.289 33 G HA3 0.692 5.014 3.960 0.603 0.000 0.289 33 G C -0.487 174.069 174.900 -0.572 0.000 1.687 33 G CA 1.046 45.853 45.100 -0.488 0.000 0.944 33 G HN 2.871 nan 8.290 nan 0.000 0.718 34 S N 0.068 115.215 115.700 -0.922 0.000 2.587 34 S HA 1.039 5.870 4.470 0.603 0.000 0.269 34 S C 0.634 175.032 174.600 -0.337 0.000 1.154 34 S CA 0.559 58.502 58.200 -0.428 0.000 0.824 34 S CB 1.394 64.477 63.200 -0.195 0.000 1.118 34 S HN 3.069 nan 8.310 nan 0.000 0.462 35 G N 0.775 109.572 108.800 -0.006 0.000 2.512 35 G HA2 0.119 4.441 3.960 0.603 0.000 0.240 35 G HA3 0.119 4.441 3.960 0.603 0.000 0.240 35 G C -0.018 175.009 174.900 0.211 0.000 1.246 35 G CA 0.353 45.491 45.100 0.064 0.000 0.919 35 G HN 2.210 nan 8.290 nan 0.000 0.577 36 T N 2.470 117.117 114.554 0.156 0.000 2.779 36 T HA 0.672 5.383 4.350 0.603 0.000 0.280 36 T C -2.446 172.362 174.700 0.180 0.000 0.987 36 T CA -0.760 61.434 62.100 0.157 0.000 0.966 36 T CB 1.776 70.688 68.868 0.073 0.000 0.933 36 T HN 0.601 nan 8.240 nan 0.000 0.442 37 P HA 0.076 nan 4.420 nan 0.000 0.267 37 P C 1.363 178.696 177.300 0.056 0.000 1.209 37 P CA -0.324 62.877 63.100 0.167 0.000 0.763 37 P CB 0.664 32.416 31.700 0.087 0.000 0.816 38 V N -0.180 119.721 119.914 -0.022 0.000 3.141 38 V HA -0.031 4.451 4.120 0.603 0.000 0.265 38 V C 0.468 176.489 176.094 -0.121 0.000 1.126 38 V CA 1.500 63.706 62.300 -0.155 0.000 1.141 38 V CB -1.334 30.209 31.823 -0.466 0.000 0.743 38 V HN 0.648 nan 8.190 nan 0.000 0.492 39 D N -3.304 117.092 120.400 -0.007 0.000 2.792 39 D HA 0.131 5.133 4.640 0.603 0.000 0.335 39 D C 0.743 177.104 176.300 0.101 0.000 1.353 39 D CA -0.313 53.738 54.000 0.085 0.000 0.839 39 D CB 0.555 41.479 40.800 0.207 0.000 1.396 39 D HN -0.144 nan 8.370 nan 0.000 0.479 40 E N -0.403 119.861 120.200 0.107 0.000 2.058 40 E HA -0.125 4.587 4.350 0.603 0.000 0.194 40 E C 1.820 178.472 176.600 0.086 0.000 0.997 40 E CA 0.772 57.222 56.400 0.084 0.000 0.801 40 E CB -0.020 29.728 29.700 0.079 0.000 0.746 40 E HN 0.430 nan 8.360 nan 0.000 0.450 41 L N 1.108 122.387 121.223 0.093 0.000 1.989 41 L HA -0.238 4.464 4.340 0.603 0.000 0.211 41 L C 2.329 179.239 176.870 0.067 0.000 1.071 41 L CA 1.822 56.667 54.840 0.009 0.000 0.749 41 L CB -0.490 41.453 42.059 -0.193 0.000 0.890 41 L HN 0.136 nan 8.230 nan 0.000 0.431 42 D N -0.214 120.297 120.400 0.185 0.000 2.158 42 D HA -0.252 4.750 4.640 0.603 0.000 0.197 42 D C 2.268 178.643 176.300 0.127 0.000 0.995 42 D CA 1.225 55.350 54.000 0.208 0.000 0.846 42 D CB 0.037 40.951 40.800 0.191 0.000 0.941 42 D HN 0.171 nan 8.370 nan 0.000 0.456 43 R N -0.833 119.710 120.500 0.073 0.000 2.115 43 R HA -0.034 4.668 4.340 0.603 0.000 0.226 43 R C 2.482 178.796 176.300 0.023 0.000 1.100 43 R CA 1.012 57.118 56.100 0.010 0.000 0.980 43 R CB -0.237 30.070 30.300 0.013 0.000 0.875 43 R HN 0.249 nan 8.270 nan 0.000 0.445 44 c N -0.657 117.998 118.600 0.091 0.000 2.425 44 c HA -0.121 4.811 4.570 0.603 0.000 0.277 44 c C 2.775 176.980 174.090 0.192 0.000 1.280 44 c CA 0.302 56.718 56.329 0.145 0.000 1.744 44 c CB -0.792 41.916 42.510 0.329 0.000 1.989 44 c HN 0.658 nan 8.230 nan 0.000 0.491 45 c N 0.055 118.794 118.600 0.232 0.000 2.446 45 c HA -0.117 4.815 4.570 0.603 0.000 0.277 45 c C 2.655 176.829 174.090 0.139 0.000 1.275 45 c CA 1.047 57.529 56.329 0.255 0.000 1.727 45 c CB -1.422 41.253 42.510 0.275 0.000 2.010 45 c HN 0.663 nan 8.230 nan 0.000 0.486 46 E N 0.711 120.880 120.200 -0.051 0.000 2.085 46 E HA -0.212 4.500 4.350 0.603 0.000 0.194 46 E C 1.934 178.426 176.600 -0.181 0.000 0.994 46 E CA 1.691 57.880 56.400 -0.353 0.000 0.801 46 E CB -0.081 29.168 29.700 -0.752 0.000 0.743 46 E HN 0.583 nan 8.360 nan 0.000 0.453 47 T N -0.018 114.471 114.554 -0.108 0.000 2.788 47 T HA -0.177 4.535 4.350 0.603 0.000 0.268 47 T C 1.615 176.268 174.700 -0.078 0.000 1.044 47 T CA 1.285 63.335 62.100 -0.083 0.000 1.139 47 T CB -0.362 68.469 68.868 -0.062 0.000 0.867 47 T HN 0.367 nan 8.240 nan 0.000 0.454 48 H N 1.026 119.996 119.070 -0.168 0.000 2.333 48 H HA -0.082 4.592 4.556 0.196 0.000 0.302 48 H C 1.711 176.847 175.328 -0.321 0.000 1.075 48 H CA 1.426 57.295 56.048 -0.298 0.000 1.348 48 H CB -0.014 29.556 29.762 -0.321 0.000 1.393 48 H HN 0.202 nan 8.280 nan 0.000 0.509 49 D N 0.490 120.792 120.400 -0.164 0.000 2.116 49 D HA -0.162 4.839 4.640 0.603 0.000 0.193 49 D C 1.746 177.997 176.300 -0.082 0.000 0.998 49 D CA 1.455 55.392 54.000 -0.105 0.000 0.836 49 D CB -0.538 40.311 40.800 0.083 0.000 0.951 49 D HN 0.554 nan 8.370 nan 0.000 0.449 50 N N -0.776 117.880 118.700 -0.073 0.000 2.457 50 N HA -0.055 5.046 4.740 0.603 0.000 0.180 50 N C 1.640 177.145 175.510 -0.007 0.000 1.050 50 N CA 0.123 53.154 53.050 -0.030 0.000 0.906 50 N CB 0.078 38.542 38.487 -0.039 0.000 0.968 50 N HN 0.154 nan 8.380 nan 0.000 0.445 51 c N 0.157 118.710 118.600 -0.077 0.000 2.476 51 c HA -0.059 4.872 4.570 0.603 0.000 0.278 51 c C 2.187 176.371 174.090 0.157 0.000 1.274 51 c CA 0.506 56.807 56.329 -0.047 0.000 1.713 51 c CB -1.123 41.232 42.510 -0.258 0.000 2.039 51 c HN 0.411 nan 8.230 nan 0.000 0.484 52 Y N 1.517 121.712 120.300 -0.176 0.000 2.114 52 Y HA -0.134 4.823 4.550 0.678 0.000 0.284 52 Y C 2.654 178.534 175.900 -0.033 0.000 1.143 52 Y CA 1.942 59.975 58.100 -0.111 0.000 1.135 52 Y CB -1.284 37.047 38.460 -0.214 0.000 0.980 52 Y HN 0.412 nan 8.280 nan 0.000 0.499 53 R N 0.615 121.194 120.500 0.131 0.000 2.119 53 R HA -0.203 4.498 4.340 0.603 0.000 0.246 53 R C 1.629 177.942 176.300 0.022 0.000 1.146 53 R CA 2.260 58.391 56.100 0.051 0.000 0.962 53 R CB -0.420 29.905 30.300 0.041 0.000 0.863 53 R HN 0.163 nan 8.270 nan 0.000 0.442 54 D N 0.033 120.477 120.400 0.074 0.000 2.178 54 D HA -0.043 4.959 4.640 0.603 0.000 0.202 54 D C 1.775 177.958 176.300 -0.196 0.000 0.974 54 D CA 1.457 55.458 54.000 0.001 0.000 0.841 54 D CB -0.321 40.570 40.800 0.152 0.000 0.953 54 D HN 0.437 nan 8.370 nan 0.000 0.478 55 A N 0.570 123.337 122.820 -0.088 0.000 1.986 55 A HA -0.227 4.454 4.320 0.603 0.000 0.220 55 A C 1.909 179.283 177.584 -0.350 0.000 1.171 55 A CA 1.414 53.236 52.037 -0.358 0.000 0.640 55 A CB -0.511 18.574 19.000 0.142 0.000 0.811 55 A HN 0.087 nan 8.150 nan 0.000 0.451 56 K N 0.297 120.549 120.400 -0.247 0.000 2.668 56 K HA 0.084 4.765 4.320 0.603 0.000 0.204 56 K C 0.968 177.430 176.600 -0.230 0.000 1.016 56 K CA 0.382 56.511 56.287 -0.263 0.000 1.131 56 K CB -0.404 31.961 32.500 -0.226 0.000 0.891 56 K HN 0.639 nan 8.250 nan 0.000 0.499 57 N N -0.876 117.670 118.700 -0.256 0.000 2.407 57 N HA 0.058 5.160 4.740 0.603 0.000 0.182 57 N C -0.281 175.097 175.510 -0.221 0.000 1.079 57 N CA -0.088 52.833 53.050 -0.214 0.000 0.882 57 N CB 0.524 38.874 38.487 -0.229 0.000 1.106 57 N HN 0.064 nan 8.380 nan 0.000 0.461 58 L N 1.525 122.578 121.223 -0.283 0.000 2.371 58 L HA 0.128 4.830 4.340 0.603 0.000 0.272 58 L C 0.223 176.976 176.870 -0.195 0.000 1.124 58 L CA 0.048 54.746 54.840 -0.238 0.000 0.816 58 L CB 1.304 43.197 42.059 -0.275 0.000 1.129 58 L HN -0.094 nan 8.230 nan 0.000 0.448 59 S N 1.819 117.439 115.700 -0.132 0.000 2.510 59 S HA 0.326 5.157 4.470 0.603 0.000 0.279 59 S C 0.846 175.400 174.600 -0.076 0.000 1.284 59 S CA 0.252 58.392 58.200 -0.099 0.000 1.059 59 S CB 0.767 63.930 63.200 -0.060 0.000 0.901 59 S HN 1.006 nan 8.310 nan 0.000 0.491 60 G N 1.850 110.606 108.800 -0.072 0.000 2.249 60 G HA2 -0.258 4.063 3.960 0.603 0.000 0.273 60 G HA3 -0.258 4.063 3.960 0.603 0.000 0.273 60 G C 0.279 175.181 174.900 0.004 0.000 1.036 60 G CA 0.221 45.365 45.100 0.073 0.000 0.824 60 G HN 0.781 nan 8.290 nan 0.000 0.504 68 P HA -0.240 nan 4.420 nan 0.000 0.216 68 P C 1.178 178.303 177.300 -0.292 0.000 1.154 68 P CA 1.834 64.607 63.100 -0.546 0.000 0.865 68 P CB 0.179 31.123 31.700 -1.260 0.000 0.789 69 Y N 0.111 120.360 120.300 -0.084 0.000 2.242 69 Y HA -0.081 4.786 4.550 0.527 0.000 0.291 69 Y C 2.391 178.341 175.900 0.083 0.000 1.137 69 Y CA 1.533 59.667 58.100 0.056 0.000 1.181 69 Y CB -1.903 36.626 38.460 0.115 0.000 0.989 69 Y HN 0.152 nan 8.280 nan 0.000 0.527 70 T N -3.265 111.434 114.554 0.242 0.000 3.044 70 T HA 0.147 4.858 4.350 0.603 0.000 0.260 70 T C 0.281 175.062 174.700 0.135 0.000 1.019 70 T CA -0.193 62.016 62.100 0.182 0.000 0.921 70 T CB -0.026 68.927 68.868 0.142 0.000 1.053 70 T HN 0.022 nan 8.240 nan 0.000 0.533 71 E N 2.431 122.697 120.200 0.110 0.000 2.105 71 E HA 0.396 5.107 4.350 0.603 0.000 0.285 71 E C -0.781 175.843 176.600 0.041 0.000 1.055 71 E CA -0.224 56.233 56.400 0.095 0.000 0.843 71 E CB 0.537 30.299 29.700 0.104 0.000 1.067 71 E HN 0.250 nan 8.360 nan 0.000 0.398 72 S N 4.450 120.159 115.700 0.014 0.000 2.545 72 S HA 0.347 5.179 4.470 0.603 0.000 0.275 72 S C -0.665 173.901 174.600 -0.056 0.000 1.299 72 S CA -0.574 57.545 58.200 -0.136 0.000 1.048 72 S CB 0.057 63.258 63.200 0.002 0.000 0.938 72 S HN 0.509 nan 8.310 nan 0.000 0.496 73 Y N -0.173 120.151 120.300 0.040 0.000 2.730 73 Y HA 0.813 5.706 4.550 0.571 0.000 0.325 73 Y C 0.110 176.086 175.900 0.127 0.000 1.132 73 Y CA -1.761 56.379 58.100 0.067 0.000 1.206 73 Y CB 0.340 38.822 38.460 0.037 0.000 1.390 73 Y HN 0.458 nan 8.280 nan 0.000 0.555 74 S N 0.992 116.935 115.700 0.404 0.000 2.433 74 S HA 0.681 5.512 4.470 0.603 0.000 0.310 74 S C -1.312 173.536 174.600 0.415 0.000 1.097 74 S CA -0.348 58.039 58.200 0.312 0.000 1.103 74 S CB -0.502 62.799 63.200 0.168 0.000 0.992 74 S HN 0.857 nan 8.310 nan 0.000 0.469 75 Y N 1.394 121.809 120.300 0.191 0.000 2.705 75 Y HA 0.792 5.720 4.550 0.631 0.000 0.332 75 Y C -0.918 175.040 175.900 0.097 0.000 1.221 75 Y CA -0.756 57.433 58.100 0.148 0.000 1.059 75 Y CB 0.817 39.414 38.460 0.229 0.000 1.298 75 Y HN 0.689 nan 8.280 nan 0.000 0.459 76 S N 0.381 115.967 115.700 -0.190 0.000 2.570 76 S HA 0.540 5.371 4.470 0.603 0.000 0.270 76 S C -1.962 172.603 174.600 -0.058 0.000 1.149 76 S CA -0.714 57.274 58.200 -0.353 0.000 0.837 76 S CB 1.346 64.428 63.200 -0.195 0.000 1.124 76 S HN 1.411 nan 8.310 nan 0.000 0.465 77 c N 3.014 121.568 118.600 -0.077 0.000 2.271 77 c HA 0.722 5.653 4.570 0.603 0.000 0.323 77 c C 0.941 175.035 174.090 0.007 0.000 1.245 77 c CA -0.209 56.140 56.329 0.034 0.000 1.548 77 c CB -0.304 42.258 42.510 0.086 0.000 2.214 77 c HN 0.884 nan 8.230 nan 0.000 0.477 78 S N 4.721 120.433 115.700 0.018 0.000 2.767 78 S HA 0.154 4.986 4.470 0.603 0.000 0.253 78 S C 0.375 174.982 174.600 0.013 0.000 1.082 78 S CA -0.072 58.134 58.200 0.010 0.000 1.148 78 S CB -0.819 62.388 63.200 0.011 0.000 0.808 78 S HN 1.002 nan 8.310 nan 0.000 0.466 79 N N 0.906 119.616 118.700 0.016 0.000 2.681 79 N HA -0.220 4.882 4.740 0.603 0.000 0.265 79 N C 0.247 175.769 175.510 0.020 0.000 1.157 79 N CA 0.872 53.931 53.050 0.016 0.000 0.674 79 N CB -1.304 37.190 38.487 0.011 0.000 0.887 79 N HN 0.485 nan 8.380 nan 0.000 0.557 80 T N -0.869 113.701 114.554 0.027 0.000 12.845 80 T HA -0.290 4.422 4.350 0.603 0.000 0.408 80 T C -0.259 174.458 174.700 0.030 0.000 1.522 80 T CA 1.845 63.962 62.100 0.027 0.000 2.486 80 T CB -1.155 67.726 68.868 0.021 0.000 2.712 80 T HN 0.787 nan 8.240 nan 0.000 0.626 81 E N 2.831 123.047 120.200 0.026 0.000 2.366 81 E HA 0.430 5.141 4.350 0.603 0.000 0.266 81 E C -0.328 176.298 176.600 0.043 0.000 1.015 81 E CA 0.029 56.445 56.400 0.026 0.000 0.906 81 E CB 0.498 30.207 29.700 0.016 0.000 0.979 81 E HN 0.688 nan 8.360 nan 0.000 0.443 82 I N 2.772 123.371 120.570 0.048 0.000 2.354 82 I HA 0.189 4.720 4.170 0.603 0.000 0.292 82 I C -0.132 176.026 176.117 0.069 0.000 0.989 82 I CA -0.527 60.825 61.300 0.086 0.000 1.188 82 I CB 1.882 39.929 38.000 0.078 0.000 1.342 82 I HN 0.440 nan 8.210 nan 0.000 0.457 83 T N 5.208 119.826 114.554 0.107 0.000 2.840 83 T HA 0.294 5.006 4.350 0.603 0.000 0.287 83 T C -0.731 174.036 174.700 0.112 0.000 0.991 83 T CA -0.264 61.879 62.100 0.073 0.000 0.964 83 T CB 0.762 69.658 68.868 0.046 0.000 0.954 83 T HN 0.522 nan 8.240 nan 0.000 0.438 84 c N 4.741 123.373 118.600 0.054 0.000 2.325 84 c HA 0.357 5.288 4.570 0.603 0.000 0.347 84 c C 1.072 175.189 174.090 0.045 0.000 1.263 84 c CA -1.178 55.176 56.329 0.042 0.000 1.806 84 c CB -0.668 41.796 42.510 -0.078 0.000 2.405 84 c HN 0.788 nan 8.230 nan 0.000 0.537 85 N N 1.997 120.746 118.700 0.083 0.000 2.411 85 N HA -0.078 5.023 4.740 0.603 0.000 0.261 85 N C 1.298 176.833 175.510 0.042 0.000 1.248 85 N CA 0.450 53.537 53.050 0.062 0.000 0.885 85 N CB 0.905 39.439 38.487 0.079 0.000 1.062 85 N HN 0.843 nan 8.380 nan 0.000 0.471 86 S N 2.889 118.606 115.700 0.028 0.000 2.547 86 S HA -0.062 4.769 4.470 0.603 0.000 0.235 86 S C 1.285 175.901 174.600 0.026 0.000 0.980 86 S CA 0.738 58.951 58.200 0.021 0.000 0.941 86 S CB 0.098 63.306 63.200 0.014 0.000 0.763 86 S HN 0.581 nan 8.310 nan 0.000 0.532 87 K N 1.000 121.421 120.400 0.035 0.000 2.404 87 K HA 0.251 4.933 4.320 0.603 0.000 0.194 87 K C -0.074 176.555 176.600 0.047 0.000 1.023 87 K CA -0.256 56.054 56.287 0.037 0.000 1.094 87 K CB 0.001 32.522 32.500 0.035 0.000 0.841 87 K HN 0.463 nan 8.250 nan 0.000 0.523 88 N N 1.767 120.501 118.700 0.057 0.000 2.416 88 N HA -0.067 5.034 4.740 0.603 0.000 0.246 88 N C -0.251 175.293 175.510 0.057 0.000 1.260 88 N CA -0.215 52.879 53.050 0.073 0.000 0.897 88 N CB 0.378 38.912 38.487 0.078 0.000 1.110 88 N HN 0.207 nan 8.380 nan 0.000 0.439 89 N N 0.444 119.181 118.700 0.062 0.000 2.347 89 N HA 0.208 5.309 4.740 0.603 0.000 0.253 89 N C 0.667 176.205 175.510 0.048 0.000 1.274 89 N CA -0.268 52.810 53.050 0.047 0.000 0.941 89 N CB 0.209 38.723 38.487 0.045 0.000 1.200 89 N HN 0.510 nan 8.380 nan 0.000 0.514 90 A N -0.110 122.730 122.820 0.033 0.000 1.903 90 A HA -0.254 4.427 4.320 0.603 0.000 0.219 90 A C 2.453 180.067 177.584 0.049 0.000 1.191 90 A CA 2.128 54.182 52.037 0.030 0.000 0.638 90 A CB -1.470 17.529 19.000 -0.001 0.000 0.823 90 A HN 0.870 nan 8.150 nan 0.000 0.451 91 c N -0.513 118.110 118.600 0.038 0.000 2.457 91 c HA -0.020 4.911 4.570 0.603 0.000 0.278 91 c C 2.495 176.650 174.090 0.108 0.000 1.309 91 c CA 1.338 57.698 56.329 0.051 0.000 1.735 91 c CB -1.365 41.153 42.510 0.014 0.000 1.992 91 c HN 0.694 nan 8.230 nan 0.000 0.493 92 E N 0.859 121.122 120.200 0.106 0.000 2.047 92 E HA -0.084 4.628 4.350 0.603 0.000 0.191 92 E C 2.498 179.134 176.600 0.059 0.000 0.987 92 E CA 1.364 57.852 56.400 0.146 0.000 0.799 92 E CB -0.294 29.510 29.700 0.173 0.000 0.752 92 E HN 0.726 nan 8.360 nan 0.000 0.449 93 A N 1.099 123.944 122.820 0.042 0.000 1.883 93 A HA -0.221 4.460 4.320 0.603 0.000 0.217 93 A C 2.035 179.595 177.584 -0.041 0.000 1.186 93 A CA 1.373 53.402 52.037 -0.013 0.000 0.624 93 A CB -0.882 18.131 19.000 0.022 0.000 0.822 93 A HN 0.361 nan 8.150 nan 0.000 0.444 94 F N 0.606 120.499 119.950 -0.095 0.000 2.069 94 F HA -0.196 4.696 4.527 0.608 0.000 0.298 94 F C 1.986 177.709 175.800 -0.127 0.000 1.113 94 F CA 2.139 60.079 58.000 -0.100 0.000 1.214 94 F CB -0.221 38.728 39.000 -0.085 0.000 0.978 94 F HN 0.181 nan 8.300 nan 0.000 0.474 95 I N -0.740 119.792 120.570 -0.064 0.000 2.394 95 I HA -0.308 4.223 4.170 0.603 0.000 0.251 95 I C 2.734 178.635 176.117 -0.359 0.000 1.136 95 I CA 0.936 62.139 61.300 -0.161 0.000 1.425 95 I CB -0.736 37.268 38.000 0.007 0.000 1.079 95 I HN 0.400 nan 8.210 nan 0.000 0.425 96 c N 1.430 119.672 118.600 -0.597 0.000 2.432 96 c HA -0.160 4.771 4.570 0.603 0.000 0.277 96 c C 2.603 176.373 174.090 -0.535 0.000 1.249 96 c CA 1.567 57.306 56.329 -0.982 0.000 1.725 96 c CB -1.404 40.559 42.510 -0.911 0.000 2.028 96 c HN 0.531 nan 8.230 nan 0.000 0.477 97 N N -0.294 118.164 118.700 -0.402 0.000 2.084 97 N HA -0.147 4.954 4.740 0.603 0.000 0.190 97 N C 1.724 177.030 175.510 -0.340 0.000 1.030 97 N CA 2.095 54.949 53.050 -0.328 0.000 0.849 97 N CB -0.406 37.915 38.487 -0.278 0.000 1.012 97 N HN 0.541 nan 8.380 nan 0.000 0.423 98 c N 0.759 119.102 118.600 -0.428 0.000 2.398 98 c HA -0.132 4.799 4.570 0.603 0.000 0.276 98 c C 2.226 176.207 174.090 -0.182 0.000 1.222 98 c CA 0.703 56.831 56.329 -0.336 0.000 1.746 98 c CB -0.961 41.338 42.510 -0.351 0.000 2.039 98 c HN 0.483 nan 8.230 nan 0.000 0.470 99 D N -0.148 120.116 120.400 -0.227 0.000 2.097 99 D HA -0.118 4.884 4.640 0.603 0.000 0.195 99 D C 2.368 178.567 176.300 -0.168 0.000 0.989 99 D CA 1.018 54.831 54.000 -0.311 0.000 0.827 99 D CB -0.515 40.169 40.800 -0.192 0.000 0.966 99 D HN 0.475 nan 8.370 nan 0.000 0.456 100 R N 0.684 121.069 120.500 -0.192 0.000 2.096 100 R HA -0.074 4.628 4.340 0.603 0.000 0.235 100 R C 1.571 177.775 176.300 -0.161 0.000 1.127 100 R CA 1.485 57.496 56.100 -0.149 0.000 0.968 100 R CB -0.199 30.014 30.300 -0.146 0.000 0.861 100 R HN 0.242 nan 8.270 nan 0.000 0.440 101 N N -0.047 118.543 118.700 -0.183 0.000 2.244 101 N HA -0.108 4.993 4.740 0.603 0.000 0.183 101 N C 1.734 177.104 175.510 -0.232 0.000 1.016 101 N CA 0.852 53.797 53.050 -0.175 0.000 0.866 101 N CB -0.060 38.332 38.487 -0.158 0.000 0.980 101 N HN 0.277 nan 8.380 nan 0.000 0.430 102 A N 1.310 123.935 122.820 -0.325 0.000 1.897 102 A HA 0.087 4.769 4.320 0.603 0.000 0.215 102 A C 2.360 179.408 177.584 -0.894 0.000 1.181 102 A CA 1.414 53.086 52.037 -0.608 0.000 0.620 102 A CB -0.792 17.746 19.000 -0.769 0.000 0.821 102 A HN 0.306 nan 8.150 nan 0.000 0.443 103 A N 0.146 122.628 122.820 -0.562 0.000 1.883 103 A HA -0.124 4.558 4.320 0.603 0.000 0.217 103 A C 2.128 179.555 177.584 -0.261 0.000 1.186 103 A CA 1.638 53.417 52.037 -0.430 0.000 0.624 103 A CB -0.643 18.247 19.000 -0.184 0.000 0.822 103 A HN 0.503 nan 8.150 nan 0.000 0.444 104 I N -1.149 119.307 120.570 -0.190 0.000 2.252 104 I HA -0.283 4.248 4.170 0.603 0.000 0.245 104 I C 2.709 178.778 176.117 -0.080 0.000 1.102 104 I CA 1.145 62.383 61.300 -0.102 0.000 1.385 104 I CB -0.548 37.401 38.000 -0.084 0.000 1.064 104 I HN 0.547 nan 8.210 nan 0.000 0.414 105 c N 1.182 119.705 118.600 -0.128 0.000 2.413 105 c HA -0.241 4.690 4.570 0.603 0.000 0.277 105 c C 2.860 176.993 174.090 0.071 0.000 1.228 105 c CA 0.884 57.184 56.329 -0.047 0.000 1.731 105 c CB -1.057 41.406 42.510 -0.078 0.000 2.042 105 c HN 0.437 nan 8.230 nan 0.000 0.468 106 F N 2.272 122.125 119.950 -0.162 0.000 2.154 106 F HA -0.137 4.723 4.527 0.554 0.000 0.301 106 F C 2.877 178.623 175.800 -0.090 0.000 1.087 106 F CA 1.692 59.556 58.000 -0.227 0.000 1.274 106 F CB -1.764 36.920 39.000 -0.527 0.000 1.009 106 F HN 0.445 nan 8.300 nan 0.000 0.485 107 S N 0.382 116.155 115.700 0.121 0.000 2.374 107 S HA -0.241 4.591 4.470 0.603 0.000 0.227 107 S C 1.673 176.324 174.600 0.085 0.000 1.037 107 S CA 1.408 59.663 58.200 0.091 0.000 1.024 107 S CB -0.662 62.563 63.200 0.043 0.000 0.861 107 S HN 0.484 nan 8.310 nan 0.000 0.456 108 K N 1.465 121.907 120.400 0.069 0.000 2.404 108 K HA 0.450 5.131 4.320 0.603 0.000 0.194 108 K C 0.246 176.889 176.600 0.071 0.000 1.023 108 K CA 0.305 56.627 56.287 0.059 0.000 1.094 108 K CB 0.359 32.881 32.500 0.037 0.000 0.841 108 K HN 0.496 nan 8.250 nan 0.000 0.523 109 A N 2.477 125.353 122.820 0.094 0.000 2.350 109 A HA 0.506 5.188 4.320 0.603 0.000 0.324 109 A C -2.601 175.051 177.584 0.113 0.000 1.118 109 A CA -1.762 50.330 52.037 0.092 0.000 0.783 109 A CB 0.536 19.587 19.000 0.085 0.000 1.236 109 A HN -0.090 nan 8.150 nan 0.000 0.457 110 P HA 0.138 nan 4.420 nan 0.000 0.268 110 P C -1.227 176.180 177.300 0.179 0.000 1.205 110 P CA 0.367 63.547 63.100 0.133 0.000 0.771 110 P CB 0.110 31.875 31.700 0.108 0.000 0.858 111 Y N 2.769 123.106 120.300 0.062 0.000 2.335 111 Y HA 0.319 5.227 4.550 0.596 0.000 0.339 111 Y C -0.265 175.703 175.900 0.113 0.000 0.987 111 Y CA -0.694 57.449 58.100 0.073 0.000 1.140 111 Y CB 0.558 39.025 38.460 0.013 0.000 1.173 111 Y HN 0.320 nan 8.280 nan 0.000 0.486 112 N N 6.846 125.606 118.700 0.099 0.000 2.589 112 N HA 0.157 5.259 4.740 0.603 0.000 0.232 112 N C 0.679 176.146 175.510 -0.072 0.000 1.015 112 N CA -0.578 52.463 53.050 -0.015 0.000 0.931 112 N CB 1.129 39.436 38.487 -0.301 0.000 1.150 112 N HN 0.607 nan 8.380 nan 0.000 0.512 113 K N 1.465 121.959 120.400 0.157 0.000 2.228 113 K HA -0.234 4.447 4.320 0.603 0.000 0.205 113 K C 0.531 177.103 176.600 -0.047 0.000 1.045 113 K CA 1.508 57.908 56.287 0.188 0.000 0.931 113 K CB 0.169 32.772 32.500 0.171 0.000 0.727 113 K HN 0.582 nan 8.250 nan 0.000 0.458 114 E N -1.413 118.667 120.200 -0.201 0.000 2.358 114 E HA -0.103 4.608 4.350 0.603 0.000 0.195 114 E C 1.094 177.526 176.600 -0.281 0.000 1.010 114 E CA 0.855 57.108 56.400 -0.245 0.000 0.856 114 E CB -0.141 29.390 29.700 -0.280 0.000 0.795 114 E HN 0.541 nan 8.360 nan 0.000 0.504 115 H N 0.082 118.920 119.070 -0.386 0.000 2.547 115 H HA 0.138 5.055 4.556 0.601 0.000 0.266 115 H C 0.435 175.241 175.328 -0.870 0.000 0.988 115 H CA -0.186 55.433 56.048 -0.715 0.000 1.147 115 H CB 0.411 29.632 29.762 -0.902 0.000 1.365 115 H HN -0.153 nan 8.280 nan 0.000 0.589 116 K N 1.433 121.591 120.400 -0.403 0.000 2.276 116 K HA 0.005 4.687 4.320 0.603 0.000 0.283 116 K C -0.187 176.337 176.600 -0.127 0.000 1.044 116 K CA -0.077 56.107 56.287 -0.171 0.000 0.944 116 K CB 0.498 33.031 32.500 0.056 0.000 1.012 116 K HN 0.439 nan 8.250 nan 0.000 0.472 117 N N 1.374 120.024 118.700 -0.083 0.000 2.714 117 N HA -0.258 4.843 4.740 0.603 0.000 0.253 117 N C -0.565 174.879 175.510 -0.110 0.000 1.024 117 N CA 0.122 53.135 53.050 -0.063 0.000 0.726 117 N CB -0.986 37.483 38.487 -0.030 0.000 0.908 117 N HN 0.380 nan 8.380 nan 0.000 0.542 118 L N 0.594 121.718 121.223 -0.163 0.000 2.461 118 L HA 0.110 4.812 4.340 0.603 0.000 0.272 118 L C 0.608 177.393 176.870 -0.142 0.000 1.197 118 L CA 0.278 54.987 54.840 -0.219 0.000 0.836 118 L CB 0.587 42.478 42.059 -0.281 0.000 1.105 118 L HN 0.160 nan 8.230 nan 0.000 0.477 119 D N 2.956 123.270 120.400 -0.143 0.000 2.416 119 D HA -0.035 4.966 4.640 0.603 0.000 0.240 119 D C 0.728 177.061 176.300 0.054 0.000 1.250 119 D CA 0.099 54.091 54.000 -0.013 0.000 0.967 119 D CB 0.927 41.759 40.800 0.053 0.000 1.059 119 D HN 0.761 nan 8.370 nan 0.000 0.512 120 T N 2.844 117.399 114.554 0.002 0.000 2.665 120 T HA -0.196 4.515 4.350 0.603 0.000 0.268 120 T C 1.760 176.469 174.700 0.014 0.000 1.035 120 T CA 1.285 63.381 62.100 -0.007 0.000 1.151 120 T CB 0.147 68.991 68.868 -0.041 0.000 0.862 120 T HN 0.353 nan 8.240 nan 0.000 0.438 121 K N 0.270 120.680 120.400 0.016 0.000 2.360 121 K HA -0.013 4.668 4.320 0.603 0.000 0.201 121 K C 2.054 178.667 176.600 0.021 0.000 1.046 121 K CA 0.986 57.279 56.287 0.011 0.000 0.940 121 K CB 0.176 32.682 32.500 0.010 0.000 0.748 121 K HN 0.167 nan 8.250 nan 0.000 0.465 122 K N -2.088 118.351 120.400 0.066 0.000 2.474 122 K HA 0.092 4.774 4.320 0.603 0.000 0.204 122 K C 0.959 177.548 176.600 -0.018 0.000 1.220 122 K CA 0.432 56.744 56.287 0.042 0.000 0.966 122 K CB 0.539 33.096 32.500 0.094 0.000 1.049 122 K HN 0.128 nan 8.250 nan 0.000 0.554 123 Y N 0.165 120.436 120.300 -0.050 0.000 2.462 123 Y HA 0.092 5.003 4.550 0.603 0.000 0.253 123 Y C 1.195 177.057 175.900 -0.064 0.000 1.095 123 Y CA -0.246 57.820 58.100 -0.056 0.000 1.283 123 Y CB 0.727 39.145 38.460 -0.070 0.000 1.138 123 Y HN -0.087 nan 8.280 nan 0.000 0.522 124 c N 0.000 118.635 118.600 0.059 0.000 2.653 124 c HA 0.000 4.932 4.570 0.603 0.000 0.325 124 c CA 0.000 56.324 56.329 -0.009 0.000 1.963 124 c CB 0.000 42.468 42.510 -0.071 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568