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 1qgw_1_B DATA FIRST_RESID 1 DATA SEQUENCE AMDXSAKAPV ITIFDHRGCS RAPKEYTGAK AGGKDDEMMV KAQSVKIEVS DATA SEQUENCE TGTAEGVLAT SLAKMTK 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 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 M N 2.895 122.496 119.600 0.001 0.000 2.307 2 M HA 0.213 4.693 4.480 -0.000 0.000 0.346 2 M C -0.356 175.945 176.300 0.001 0.000 1.552 2 M CA 0.353 55.653 55.300 0.001 0.000 1.116 2 M CB -0.777 31.823 32.600 0.000 0.000 1.889 2 M HN 0.927 nan 8.290 nan 0.000 0.460 6 A N 1.009 123.830 122.820 0.002 0.000 2.861 6 A HA -0.207 4.113 4.320 -0.000 0.000 0.261 6 A C 0.184 177.769 177.584 0.002 0.000 1.351 6 A CA 1.718 53.756 52.037 0.001 0.000 0.904 6 A CB -2.455 16.546 19.000 0.001 0.000 1.076 6 A HN 0.732 nan 8.150 nan 0.000 0.729 7 K N -0.514 119.887 120.400 0.002 0.000 2.118 7 K HA 0.718 5.038 4.320 -0.000 0.000 0.264 7 K C 0.237 176.838 176.600 0.002 0.000 1.000 7 K CA 0.386 56.675 56.287 0.003 0.000 0.929 7 K CB 1.383 33.885 32.500 0.004 0.000 1.021 7 K HN 1.026 nan 8.250 nan 0.000 0.463 8 A N 2.305 125.126 122.820 0.002 0.000 2.594 8 A HA 0.571 4.891 4.320 -0.000 0.000 0.291 8 A C -2.747 174.839 177.584 0.002 0.000 1.105 8 A CA -1.555 50.483 52.037 0.001 0.000 0.694 8 A CB 1.258 20.257 19.000 -0.001 0.000 1.291 8 A HN 0.464 nan 8.150 nan 0.000 0.410 9 P HA 0.325 nan 4.420 nan 0.000 0.280 9 P C -0.689 176.611 177.300 -0.001 0.000 1.300 9 P CA 0.098 63.199 63.100 0.002 0.000 0.785 9 P CB 0.723 32.424 31.700 0.001 0.000 0.874 10 V N 6.440 126.355 119.914 0.002 0.000 2.408 10 V HA 0.220 4.340 4.120 -0.000 0.000 0.267 10 V C 0.808 176.900 176.094 -0.004 0.000 1.047 10 V CA -0.268 62.030 62.300 -0.003 0.000 0.937 10 V CB 0.405 32.228 31.823 0.001 0.000 0.999 10 V HN 0.400 nan 8.190 nan 0.000 0.472 11 I N 4.520 125.078 120.570 -0.019 0.000 2.359 11 I HA 0.428 4.598 4.170 -0.000 0.000 0.294 11 I C 0.184 176.262 176.117 -0.064 0.000 0.987 11 I CA 0.018 61.303 61.300 -0.026 0.000 1.225 11 I CB 1.831 39.814 38.000 -0.029 0.000 1.366 11 I HN 0.511 nan 8.210 nan 0.000 0.466 12 T N 6.572 121.079 114.554 -0.078 0.000 2.809 12 T HA 0.479 4.829 4.350 -0.000 0.000 0.284 12 T C -0.191 174.341 174.700 -0.280 0.000 0.992 12 T CA -0.398 61.556 62.100 -0.243 0.000 0.957 12 T CB 1.206 69.872 68.868 -0.338 0.000 0.942 12 T HN 0.162 nan 8.240 nan 0.000 0.439 13 I N 4.072 124.456 120.570 -0.310 0.000 2.291 13 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 13 I C -0.577 175.362 176.117 -0.297 0.000 1.050 13 I CA -0.831 60.350 61.300 -0.198 0.000 1.245 13 I CB -0.267 37.663 38.000 -0.116 0.000 1.405 13 I HN 0.631 nan 8.210 nan 0.000 0.478 14 F N 4.343 124.191 119.950 -0.170 0.000 2.384 14 F HA 0.183 4.710 4.527 0.000 0.000 0.359 14 F C 0.749 176.403 175.800 -0.244 0.000 1.143 14 F CA -0.714 57.075 58.000 -0.352 0.000 1.216 14 F CB 0.323 39.036 39.000 -0.479 0.000 1.512 14 F HN 0.362 nan 8.300 nan 0.000 0.573 15 D N 2.808 123.229 120.400 0.035 0.000 2.479 15 D HA 0.080 4.720 4.640 -0.000 0.000 0.218 15 D C -0.022 176.444 176.300 0.277 0.000 1.131 15 D CA -0.062 54.001 54.000 0.104 0.000 0.916 15 D CB -0.025 40.816 40.800 0.068 0.000 1.022 15 D HN 0.600 nan 8.370 nan 0.000 0.515 16 H N 3.258 122.378 119.070 0.084 0.000 2.481 16 H HA 0.230 4.785 4.556 -0.000 0.000 0.273 16 H C 0.159 175.512 175.328 0.040 0.000 1.145 16 H CA -0.721 55.370 56.048 0.072 0.000 0.964 16 H CB 0.536 30.357 29.762 0.097 0.000 1.722 16 H HN 0.081 nan 8.280 nan 0.000 0.573 17 R N 0.233 120.815 120.500 0.137 0.000 2.537 17 R HA -0.014 4.326 4.340 -0.000 0.000 0.281 17 R C 1.062 177.392 176.300 0.050 0.000 0.988 17 R CA 1.144 57.289 56.100 0.074 0.000 1.077 17 R CB 0.258 30.589 30.300 0.051 0.000 0.932 17 R HN 0.728 nan 8.270 nan 0.000 0.409 18 G N 1.798 110.619 108.800 0.037 0.000 2.176 18 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.253 18 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.253 18 G C 0.236 175.141 174.900 0.008 0.000 0.979 18 G CA -0.023 45.088 45.100 0.018 0.000 0.641 18 G HN 0.724 nan 8.290 nan 0.000 0.530 19 C N 2.222 121.531 119.300 0.016 0.000 2.585 19 C HA 0.626 5.085 4.460 -0.000 0.000 0.406 19 C C 2.338 177.331 174.990 0.005 0.000 1.312 19 C CA 0.675 59.689 59.018 -0.008 0.000 1.924 19 C CB 0.342 28.084 27.740 0.003 0.000 2.578 19 C HN 0.985 nan 8.230 nan 0.000 0.580 20 S N 4.486 120.182 115.700 -0.007 0.000 2.489 20 S HA -0.010 4.460 4.470 -0.000 0.000 0.228 20 S C 1.014 175.618 174.600 0.006 0.000 0.995 20 S CA 0.265 58.466 58.200 0.001 0.000 0.934 20 S CB -0.194 63.003 63.200 -0.004 0.000 0.771 20 S HN 0.830 nan 8.310 nan 0.000 0.522 21 R N 2.654 123.160 120.500 0.009 0.000 2.296 21 R HA 0.487 4.827 4.340 -0.000 0.000 0.323 21 R C -0.200 176.115 176.300 0.026 0.000 1.067 21 R CA 0.162 56.273 56.100 0.018 0.000 0.946 21 R CB 0.240 30.557 30.300 0.028 0.000 0.991 21 R HN 0.362 nan 8.270 nan 0.000 0.448 22 A N 7.050 129.879 122.820 0.016 0.000 2.425 22 A HA 0.388 4.708 4.320 -0.000 0.000 0.249 22 A C -1.962 175.627 177.584 0.009 0.000 1.084 22 A CA -1.222 50.824 52.037 0.015 0.000 0.781 22 A CB -0.099 18.906 19.000 0.009 0.000 1.019 22 A HN 0.563 nan 8.150 nan 0.000 0.490 23 P HA 0.103 nan 4.420 nan 0.000 0.265 23 P C 0.227 177.526 177.300 -0.001 0.000 1.187 23 P CA 0.271 63.371 63.100 0.001 0.000 0.766 23 P CB 0.429 32.145 31.700 0.026 0.000 0.820 24 K N 0.356 120.746 120.400 -0.016 0.000 2.604 24 K HA 0.115 4.434 4.320 -0.000 0.000 0.201 24 K C 0.910 177.497 176.600 -0.022 0.000 1.733 24 K CA -0.108 56.169 56.287 -0.017 0.000 1.115 24 K CB -0.140 32.346 32.500 -0.023 0.000 1.532 24 K HN -0.043 nan 8.250 nan 0.000 0.595 25 E N 0.961 121.144 120.200 -0.028 0.000 2.072 25 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 25 E C -0.225 176.389 176.600 0.022 0.000 0.982 25 E CA 0.835 57.221 56.400 -0.024 0.000 0.803 25 E CB -0.100 29.560 29.700 -0.066 0.000 0.755 25 E HN 0.341 nan 8.360 nan 0.000 0.453 26 Y N 1.223 121.482 120.300 -0.069 0.000 2.436 26 Y HA 0.104 4.654 4.550 -0.000 0.000 0.336 26 Y C 0.688 176.568 175.900 -0.034 0.000 1.049 26 Y CA 0.143 58.215 58.100 -0.046 0.000 1.294 26 Y CB 0.751 39.184 38.460 -0.045 0.000 1.179 26 Y HN -0.054 nan 8.280 nan 0.000 0.520 27 T N 1.797 115.978 114.554 -0.621 0.000 3.132 27 T HA 0.395 4.745 4.350 -0.000 0.000 0.274 27 T C 0.818 175.123 174.700 -0.658 0.000 1.011 27 T CA 0.047 61.849 62.100 -0.498 0.000 0.899 27 T CB -0.354 68.369 68.868 -0.242 0.000 1.089 27 T HN 0.749 nan 8.240 nan 0.000 0.543 28 G N 1.375 109.396 108.800 -1.299 0.000 2.516 28 G HA2 0.566 4.526 3.960 -0.000 0.000 0.276 28 G HA3 0.566 4.526 3.960 -0.000 0.000 0.276 28 G C 0.267 174.969 174.900 -0.329 0.000 1.390 28 G CA -0.474 44.212 45.100 -0.689 0.000 1.050 28 G HN 0.685 nan 8.290 nan 0.000 0.519 29 A N -0.778 122.039 122.820 -0.006 0.000 2.425 29 A HA 0.453 4.772 4.320 -0.000 0.000 0.242 29 A C 0.564 178.252 177.584 0.174 0.000 1.077 29 A CA -0.005 52.069 52.037 0.061 0.000 0.781 29 A CB 0.239 19.277 19.000 0.063 0.000 1.020 29 A HN 0.554 nan 8.150 nan 0.000 0.494 30 K N 0.671 121.138 120.400 0.112 0.000 2.118 30 K HA 0.455 4.775 4.320 -0.000 0.000 0.264 30 K C 0.920 177.569 176.600 0.081 0.000 1.000 30 K CA 0.191 56.551 56.287 0.121 0.000 0.929 30 K CB 1.405 33.950 32.500 0.074 0.000 1.021 30 K HN 0.695 nan 8.250 nan 0.000 0.463 31 A N 1.439 124.297 122.820 0.064 0.000 2.030 31 A HA 0.167 4.487 4.320 -0.000 0.000 0.215 31 A C 1.185 178.785 177.584 0.027 0.000 1.164 31 A CA 0.909 52.967 52.037 0.036 0.000 0.697 31 A CB -0.361 18.649 19.000 0.017 0.000 0.827 31 A HN 0.984 nan 8.150 nan 0.000 0.457 32 G N -1.834 106.983 108.800 0.029 0.000 2.256 32 G HA2 0.278 4.238 3.960 -0.000 0.000 0.272 32 G HA3 0.278 4.238 3.960 -0.000 0.000 0.272 32 G C 0.615 175.525 174.900 0.017 0.000 1.076 32 G CA 0.601 45.715 45.100 0.022 0.000 0.882 32 G HN 1.830 nan 8.290 nan 0.000 0.497 33 G N -1.527 107.283 108.800 0.017 0.000 2.500 33 G HA2 0.543 4.503 3.960 -0.000 0.000 0.299 33 G HA3 0.543 4.503 3.960 -0.000 0.000 0.299 33 G C 0.570 175.478 174.900 0.012 0.000 1.242 33 G CA 0.247 45.355 45.100 0.013 0.000 0.859 33 G HN 0.307 nan 8.290 nan 0.000 0.481 34 K N -0.006 120.400 120.400 0.010 0.000 2.280 34 K HA -0.026 4.294 4.320 -0.000 0.000 0.202 34 K C 1.306 177.909 176.600 0.004 0.000 1.047 34 K CA 1.228 57.522 56.287 0.011 0.000 0.942 34 K CB 0.059 32.566 32.500 0.012 0.000 0.739 34 K HN 0.311 nan 8.250 nan 0.000 0.457 35 D N 1.497 121.894 120.400 -0.006 0.000 2.309 35 D HA -0.131 4.509 4.640 -0.000 0.000 0.212 35 D C 0.953 177.232 176.300 -0.036 0.000 0.968 35 D CA 1.007 54.991 54.000 -0.028 0.000 0.882 35 D CB -0.072 40.706 40.800 -0.037 0.000 0.918 35 D HN 0.185 nan 8.370 nan 0.000 0.503 36 D N 0.472 120.870 120.400 -0.004 0.000 2.363 36 D HA -0.042 4.598 4.640 -0.000 0.000 0.220 36 D C 0.914 177.225 176.300 0.018 0.000 0.994 36 D CA 0.397 54.407 54.000 0.017 0.000 0.890 36 D CB 0.105 40.930 40.800 0.041 0.000 0.906 36 D HN 0.415 nan 8.370 nan 0.000 0.530 37 E N -0.476 119.733 120.200 0.015 0.000 2.548 37 E HA 0.218 4.568 4.350 -0.000 0.000 0.206 37 E C 0.293 176.915 176.600 0.037 0.000 1.005 37 E CA 0.026 56.447 56.400 0.035 0.000 0.951 37 E CB 0.780 30.510 29.700 0.050 0.000 1.035 37 E HN 0.165 nan 8.360 nan 0.000 0.470 38 M N 1.214 120.811 119.600 -0.006 0.000 2.550 38 M HA 0.534 5.014 4.480 -0.000 0.000 0.292 38 M C -0.871 175.389 176.300 -0.066 0.000 1.221 38 M CA -1.019 54.274 55.300 -0.011 0.000 0.873 38 M CB 2.500 35.097 32.600 -0.005 0.000 1.727 38 M HN -0.025 nan 8.290 nan 0.000 0.459 39 M N 0.742 120.325 119.600 -0.028 0.000 2.471 39 M HA 0.676 5.156 4.480 -0.000 0.000 0.284 39 M C -2.218 174.110 176.300 0.046 0.000 1.203 39 M CA -0.697 54.571 55.300 -0.053 0.000 0.915 39 M CB 1.940 34.487 32.600 -0.089 0.000 1.734 39 M HN 0.334 nan 8.290 nan 0.000 0.485 40 V N 2.885 122.802 119.914 0.006 0.000 2.394 40 V HA 0.548 4.668 4.120 -0.000 0.000 0.282 40 V C -0.386 175.754 176.094 0.075 0.000 1.031 40 V CA -0.461 61.862 62.300 0.038 0.000 0.881 40 V CB 1.372 33.193 31.823 -0.004 0.000 0.982 40 V HN 0.874 nan 8.190 nan 0.000 0.451 41 K N 3.772 124.255 120.400 0.137 0.000 2.182 41 K HA 0.841 5.160 4.320 -0.000 0.000 0.262 41 K C -0.691 175.955 176.600 0.076 0.000 0.957 41 K CA -0.422 55.947 56.287 0.137 0.000 0.842 41 K CB 1.776 34.442 32.500 0.277 0.000 1.099 41 K HN 0.813 nan 8.250 nan 0.000 0.438 42 A N 3.329 126.183 122.820 0.057 0.000 2.475 42 A HA 0.492 4.812 4.320 -0.000 0.000 0.301 42 A C -1.638 175.968 177.584 0.036 0.000 1.059 42 A CA -0.650 51.409 52.037 0.036 0.000 0.710 42 A CB 1.979 20.993 19.000 0.023 0.000 1.288 42 A HN 0.726 nan 8.150 nan 0.000 0.408 43 Q N 0.490 120.306 119.800 0.027 0.000 2.320 43 Q HA 0.468 4.808 4.340 -0.000 0.000 0.272 43 Q C -1.108 174.902 176.000 0.017 0.000 1.023 43 Q CA -0.351 55.467 55.803 0.025 0.000 0.855 43 Q CB 2.061 30.818 28.738 0.032 0.000 1.367 43 Q HN 0.924 nan 8.270 nan 0.000 0.406 44 S N 2.578 118.287 115.700 0.015 0.000 2.455 44 S HA 0.442 4.912 4.470 -0.000 0.000 0.278 44 S C -0.742 173.864 174.600 0.011 0.000 1.216 44 S CA -0.187 58.019 58.200 0.011 0.000 1.055 44 S CB -0.020 63.186 63.200 0.010 0.000 0.939 44 S HN 0.374 nan 8.310 nan 0.000 0.494 45 V N 6.338 126.257 119.914 0.009 0.000 2.709 45 V HA 0.416 4.535 4.120 -0.000 0.000 0.308 45 V C 0.051 176.148 176.094 0.006 0.000 1.062 45 V CA -1.123 61.182 62.300 0.009 0.000 0.901 45 V CB 1.963 33.792 31.823 0.010 0.000 1.003 45 V HN 0.856 nan 8.190 nan 0.000 0.425 46 K N 4.495 124.898 120.400 0.006 0.000 2.412 46 K HA 0.237 4.557 4.320 -0.000 0.000 0.284 46 K C -0.466 176.136 176.600 0.004 0.000 1.046 46 K CA -0.416 55.873 56.287 0.004 0.000 0.999 46 K CB 0.302 32.805 32.500 0.005 0.000 0.941 46 K HN 0.452 nan 8.250 nan 0.000 0.474 47 I N 4.710 125.282 120.570 0.002 0.000 2.416 47 I HA 0.123 4.292 4.170 -0.000 0.000 0.288 47 I C 0.349 176.467 176.117 0.001 0.000 1.051 47 I CA 0.262 61.563 61.300 0.001 0.000 1.375 47 I CB 0.811 38.811 38.000 -0.000 0.000 1.407 47 I HN 0.685 nan 8.210 nan 0.000 0.516 48 E N 4.951 125.152 120.200 0.002 0.000 2.266 48 E HA 0.636 4.985 4.350 -0.000 0.000 0.268 48 E C -1.337 175.263 176.600 0.001 0.000 0.879 48 E CA -0.754 55.647 56.400 0.002 0.000 0.762 48 E CB 3.237 32.939 29.700 0.003 0.000 1.199 48 E HN 0.232 nan 8.360 nan 0.000 0.422 49 V N 1.909 121.823 119.914 0.001 0.000 2.656 49 V HA 0.264 4.383 4.120 -0.000 0.000 0.307 49 V C 0.072 176.166 176.094 0.001 0.000 1.051 49 V CA -0.731 61.569 62.300 0.000 0.000 0.893 49 V CB 1.875 33.698 31.823 -0.000 0.000 0.999 49 V HN 0.820 nan 8.190 nan 0.000 0.426 50 S N 1.794 117.495 115.700 0.001 0.000 2.652 50 S HA 0.205 4.675 4.470 -0.000 0.000 0.270 50 S C 1.459 176.060 174.600 0.001 0.000 1.243 50 S CA 0.241 58.442 58.200 0.001 0.000 0.999 50 S CB 1.356 64.557 63.200 0.002 0.000 0.973 50 S HN 1.032 nan 8.310 nan 0.000 0.544 51 T N -0.966 113.589 114.554 0.001 0.000 2.759 51 T HA -0.036 4.314 4.350 -0.000 0.000 0.269 51 T C 1.970 176.671 174.700 0.001 0.000 1.042 51 T CA 1.360 63.461 62.100 0.001 0.000 1.140 51 T CB -1.480 67.389 68.868 0.001 0.000 0.864 51 T HN 0.856 nan 8.240 nan 0.000 0.455 52 G N 1.159 109.960 108.800 0.001 0.000 2.418 52 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 52 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 52 G C 1.737 176.638 174.900 0.000 0.000 1.158 52 G CA 1.336 46.436 45.100 0.001 0.000 0.771 52 G HN 0.527 nan 8.290 nan 0.000 0.545 53 T N 1.691 116.245 114.554 0.000 0.000 2.684 53 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 53 T C 2.815 177.515 174.700 -0.000 0.000 1.036 53 T CA 1.619 63.718 62.100 -0.000 0.000 1.148 53 T CB -0.398 68.470 68.868 -0.000 0.000 0.863 53 T HN 0.374 nan 8.240 nan 0.000 0.436 54 A N 1.497 124.317 122.820 -0.000 0.000 1.902 54 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 54 A C 2.198 179.782 177.584 -0.000 0.000 1.181 54 A CA 1.649 53.686 52.037 -0.000 0.000 0.623 54 A CB -0.536 18.464 19.000 -0.000 0.000 0.818 54 A HN 0.575 nan 8.150 nan 0.000 0.443 55 E N -0.772 119.427 120.200 -0.000 0.000 2.110 55 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 55 E C 2.133 178.733 176.600 -0.000 0.000 0.988 55 E CA 0.736 57.136 56.400 -0.000 0.000 0.804 55 E CB -0.339 29.361 29.700 0.000 0.000 0.745 55 E HN 0.622 nan 8.360 nan 0.000 0.458 56 G N 0.803 109.602 108.800 -0.000 0.000 2.402 56 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 56 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 56 G C 1.721 176.621 174.900 -0.001 0.000 1.162 56 G CA 0.597 45.697 45.100 -0.001 0.000 0.777 56 G HN 0.118 nan 8.290 nan 0.000 0.539 57 V N 0.678 120.591 119.914 -0.001 0.000 2.427 57 V HA -0.091 4.029 4.120 -0.000 0.000 0.248 57 V C 2.639 178.732 176.094 -0.001 0.000 1.051 57 V CA 1.443 63.742 62.300 -0.001 0.000 1.048 57 V CB -0.335 31.488 31.823 -0.002 0.000 0.666 57 V HN 0.353 nan 8.190 nan 0.000 0.456 58 L N 1.213 122.435 121.223 -0.001 0.000 2.012 58 L HA -0.113 4.226 4.340 -0.000 0.000 0.210 58 L C 2.461 179.331 176.870 -0.001 0.000 1.073 58 L CA 2.492 57.331 54.840 -0.001 0.000 0.748 58 L CB -1.009 41.049 42.059 -0.001 0.000 0.891 58 L HN 0.215 nan 8.230 nan 0.000 0.431 59 A N -1.646 121.174 122.820 -0.001 0.000 1.902 59 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 59 A C 2.272 179.856 177.584 -0.001 0.000 1.181 59 A CA 2.310 54.347 52.037 -0.001 0.000 0.623 59 A CB -1.262 17.738 19.000 -0.001 0.000 0.818 59 A HN 0.527 nan 8.150 nan 0.000 0.443 60 T N 0.198 114.752 114.554 -0.001 0.000 2.684 60 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 60 T C 2.277 176.976 174.700 -0.001 0.000 1.036 60 T CA 1.830 63.929 62.100 -0.001 0.000 1.148 60 T CB -0.348 68.519 68.868 -0.001 0.000 0.863 60 T HN 0.519 nan 8.240 nan 0.000 0.436 61 S N 1.345 117.044 115.700 -0.001 0.000 2.368 61 S HA 0.028 4.498 4.470 -0.000 0.000 0.225 61 S C 2.054 176.654 174.600 -0.001 0.000 1.030 61 S CA 0.861 59.060 58.200 -0.001 0.000 0.999 61 S CB -0.479 62.720 63.200 -0.001 0.000 0.844 61 S HN 0.335 nan 8.310 nan 0.000 0.459 62 L N 1.001 122.224 121.223 -0.001 0.000 2.083 62 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 62 L C 2.706 179.575 176.870 -0.001 0.000 1.083 62 L CA 1.213 56.052 54.840 -0.001 0.000 0.752 62 L CB -0.558 41.501 42.059 -0.001 0.000 0.899 62 L HN 0.340 nan 8.230 nan 0.000 0.433 63 A N -0.517 122.302 122.820 -0.001 0.000 2.014 63 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 63 A C 2.257 179.840 177.584 -0.001 0.000 1.163 63 A CA 1.176 53.212 52.037 -0.001 0.000 0.652 63 A CB -0.141 18.858 19.000 -0.001 0.000 0.808 63 A HN 0.304 nan 8.150 nan 0.000 0.449 64 K N -0.673 119.727 120.400 -0.001 0.000 2.284 64 K HA 0.143 4.463 4.320 -0.000 0.000 0.198 64 K C 1.013 177.613 176.600 -0.001 0.000 1.048 64 K CA 0.357 56.644 56.287 -0.001 0.000 0.987 64 K CB -0.138 32.361 32.500 -0.001 0.000 0.800 64 K HN 0.784 nan 8.250 nan 0.000 0.486 65 M N 0.074 119.673 119.600 -0.001 0.000 2.198 65 M HA 0.092 4.572 4.480 -0.000 0.000 0.315 65 M C 0.656 176.955 176.300 -0.001 0.000 1.134 65 M CA 0.476 55.776 55.300 -0.001 0.000 1.171 65 M CB 0.982 33.581 32.600 -0.001 0.000 1.413 65 M HN -0.056 nan 8.290 nan 0.000 0.467 66 T N -1.973 112.581 114.554 -0.001 0.000 3.358 66 T HA 0.348 4.698 4.350 -0.000 0.000 0.263 66 T C 0.224 174.923 174.700 -0.001 0.000 0.998 66 T CA 0.093 62.192 62.100 -0.001 0.000 1.130 66 T CB 0.065 68.932 68.868 -0.001 0.000 1.165 66 T HN 0.899 nan 8.240 nan 0.000 0.426 67 K N 0.000 120.400 120.400 -0.001 0.000 2.780 67 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 67 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 67 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 67 K HN 0.000 nan 8.250 nan 0.000 0.543