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 2x9a_1_C DATA FIRST_RESID 2 DATA SEQUENCE TTDAEcLSKP AFDGTLSNVW KEGDSRYANF ENcIYELSGI GIGYDNDTSW DATA SEQUENCE NGHWTPVRAA D 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.002 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 3 T N 1.887 116.442 114.554 0.001 0.000 2.897 3 T HA 0.480 4.828 4.350 -0.003 0.000 0.278 3 T C 1.021 175.721 174.700 0.001 0.000 0.981 3 T CA -0.413 61.688 62.100 0.002 0.000 0.973 3 T CB 0.973 69.842 68.868 0.001 0.000 1.092 3 T HN 0.343 nan 8.240 nan 0.000 0.543 4 D N 0.659 121.060 120.400 0.001 0.000 2.123 4 D HA -0.046 4.592 4.640 -0.003 0.000 0.196 4 D C 2.355 178.653 176.300 -0.004 0.000 0.992 4 D CA 1.782 55.781 54.000 -0.001 0.000 0.833 4 D CB -0.833 39.968 40.800 0.002 0.000 0.954 4 D HN 0.727 nan 8.370 nan 0.000 0.455 5 A N 0.802 123.621 122.820 -0.001 0.000 1.933 5 A HA -0.217 4.101 4.320 -0.003 0.000 0.218 5 A C 2.092 179.677 177.584 0.001 0.000 1.175 5 A CA 1.620 53.657 52.037 0.001 0.000 0.628 5 A CB -0.527 18.474 19.000 0.003 0.000 0.814 5 A HN 0.213 nan 8.150 nan 0.000 0.444 6 E N -0.859 119.341 120.200 0.000 0.000 2.047 6 E HA -0.162 4.187 4.350 -0.003 0.000 0.191 6 E C 2.104 178.705 176.600 0.000 0.000 0.987 6 E CA 1.308 57.710 56.400 0.002 0.000 0.799 6 E CB -0.346 29.355 29.700 0.001 0.000 0.752 6 E HN 0.697 nan 8.360 nan 0.000 0.449 7 c N 0.660 119.254 118.600 -0.010 0.000 2.413 7 c HA -0.141 4.427 4.570 -0.003 0.000 0.276 7 c C 2.581 176.642 174.090 -0.050 0.000 1.236 7 c CA 0.513 56.822 56.329 -0.035 0.000 1.735 7 c CB -1.002 41.475 42.510 -0.056 0.000 2.031 7 c HN 0.395 nan 8.230 nan 0.000 0.474 8 L N 1.924 123.126 121.223 -0.035 0.000 2.127 8 L HA -0.161 4.177 4.340 -0.003 0.000 0.211 8 L C 2.632 179.503 176.870 0.003 0.000 1.089 8 L CA 1.980 56.805 54.840 -0.025 0.000 0.757 8 L CB -0.591 41.462 42.059 -0.010 0.000 0.899 8 L HN 0.506 nan 8.230 nan 0.000 0.434 9 S N -1.565 114.142 115.700 0.013 0.000 2.522 9 S HA -0.019 4.449 4.470 -0.003 0.000 0.227 9 S C 0.817 175.448 174.600 0.052 0.000 0.986 9 S CA 0.021 58.239 58.200 0.029 0.000 0.929 9 S CB -0.282 62.932 63.200 0.023 0.000 0.769 9 S HN 0.284 nan 8.310 nan 0.000 0.529 10 K N 2.506 122.943 120.400 0.063 0.000 2.237 10 K HA 0.357 4.675 4.320 -0.003 0.000 0.270 10 K C -2.774 173.931 176.600 0.175 0.000 1.015 10 K CA -1.912 54.449 56.287 0.123 0.000 0.949 10 K CB 0.077 32.680 32.500 0.172 0.000 0.976 10 K HN 0.132 nan 8.250 nan 0.000 0.472 11 P HA 0.052 nan 4.420 nan 0.000 0.275 11 P C -0.966 176.549 177.300 0.359 0.000 1.227 11 P CA -0.303 62.933 63.100 0.227 0.000 0.781 11 P CB 0.894 32.710 31.700 0.193 0.000 0.906 12 A N 2.998 125.982 122.820 0.274 0.000 2.429 12 A HA 0.560 4.879 4.320 -0.003 0.000 0.242 12 A C -0.106 177.633 177.584 0.258 0.000 1.088 12 A CA 0.263 52.420 52.037 0.201 0.000 0.784 12 A CB -0.588 18.421 19.000 0.015 0.000 1.038 12 A HN 0.609 nan 8.150 nan 0.000 0.501 13 F N -1.687 118.231 119.950 -0.054 0.000 2.711 13 F HA 0.656 5.181 4.527 -0.003 0.000 0.313 13 F C -1.431 174.362 175.800 -0.011 0.000 1.141 13 F CA -1.379 56.619 58.000 -0.003 0.000 0.941 13 F CB 1.269 40.282 39.000 0.023 0.000 1.349 13 F HN 0.350 nan 8.300 nan 0.000 0.464 14 D N 0.735 121.276 120.400 0.235 0.000 2.308 14 D HA 0.651 5.289 4.640 -0.003 0.000 0.242 14 D C 0.153 176.647 176.300 0.325 0.000 1.059 14 D CA 0.122 54.231 54.000 0.181 0.000 0.830 14 D CB 1.530 42.443 40.800 0.187 0.000 1.161 14 D HN 1.120 nan 8.370 nan 0.000 0.494 15 G N 0.682 109.683 108.800 0.334 0.000 2.323 15 G HA2 0.256 4.215 3.960 -0.003 0.000 0.291 15 G HA3 0.256 4.215 3.960 -0.003 0.000 0.291 15 G C -1.301 173.836 174.900 0.395 0.000 1.278 15 G CA -0.647 44.659 45.100 0.343 0.000 0.860 15 G HN 0.261 nan 8.290 nan 0.000 0.504 16 T N 1.142 115.841 114.554 0.242 0.000 2.771 16 T HA 0.664 5.012 4.350 -0.003 0.000 0.281 16 T C 0.031 174.689 174.700 -0.071 0.000 0.982 16 T CA -0.125 62.094 62.100 0.199 0.000 0.978 16 T CB 0.915 69.893 68.868 0.184 0.000 0.930 16 T HN 0.459 nan 8.240 nan 0.000 0.447 17 L N 1.933 123.039 121.223 -0.195 0.000 2.322 17 L HA 0.673 5.011 4.340 -0.003 0.000 0.269 17 L C 0.288 177.034 176.870 -0.207 0.000 1.012 17 L CA -0.792 53.761 54.840 -0.480 0.000 0.815 17 L CB 2.092 43.455 42.059 -1.160 0.000 1.295 17 L HN 0.587 nan 8.230 nan 0.000 0.438 18 S N -0.056 115.540 115.700 -0.173 0.000 2.726 18 S HA 0.390 4.859 4.470 -0.003 0.000 0.308 18 S C -0.155 174.444 174.600 -0.001 0.000 1.115 18 S CA -0.658 57.499 58.200 -0.070 0.000 0.965 18 S CB 1.414 64.580 63.200 -0.056 0.000 1.145 18 S HN 0.731 nan 8.310 nan 0.000 0.532 19 N N 0.076 118.814 118.700 0.064 0.000 2.727 19 N HA -0.130 4.608 4.740 -0.003 0.000 0.249 19 N C -0.648 174.999 175.510 0.228 0.000 1.048 19 N CA 0.325 53.465 53.050 0.149 0.000 0.714 19 N CB -1.574 37.003 38.487 0.149 0.000 0.959 19 N HN 0.322 nan 8.380 nan 0.000 0.544 20 V N 0.405 120.423 119.914 0.173 0.000 2.637 20 V HA 0.368 4.487 4.120 -0.003 0.000 0.296 20 V C 0.713 176.947 176.094 0.232 0.000 1.046 20 V CA -0.071 62.304 62.300 0.124 0.000 1.066 20 V CB 0.309 32.258 31.823 0.209 0.000 0.968 20 V HN 0.407 nan 8.190 nan 0.000 0.483 21 W N 3.484 124.870 121.300 0.144 0.000 2.929 21 W HA 0.785 5.443 4.660 -0.002 0.000 0.345 21 W C -0.828 175.767 176.519 0.127 0.000 1.151 21 W CA -1.569 55.846 57.345 0.118 0.000 1.111 21 W CB 1.346 30.868 29.460 0.102 0.000 1.449 21 W HN 0.393 nan 8.180 nan 0.000 0.572 22 K N 1.494 122.130 120.400 0.392 0.000 2.323 22 K HA 0.331 4.649 4.320 -0.003 0.000 0.259 22 K C -1.037 175.777 176.600 0.355 0.000 0.947 22 K CA -0.383 56.048 56.287 0.239 0.000 0.819 22 K CB 1.317 33.876 32.500 0.098 0.000 1.109 22 K HN 0.655 nan 8.250 nan 0.000 0.429 23 E N 2.836 123.267 120.200 0.386 0.000 2.176 23 E HA 0.314 4.662 4.350 -0.003 0.000 0.267 23 E C 0.426 177.149 176.600 0.205 0.000 0.893 23 E CA -0.639 55.934 56.400 0.288 0.000 0.761 23 E CB 1.655 31.515 29.700 0.266 0.000 1.133 23 E HN 0.882 nan 8.360 nan 0.000 0.409 24 G N 4.319 113.192 108.800 0.121 0.000 2.660 24 G HA2 -0.390 3.569 3.960 -0.003 0.000 0.321 24 G HA3 -0.390 3.569 3.960 -0.003 0.000 0.321 24 G C 0.405 175.332 174.900 0.044 0.000 1.246 24 G CA 0.686 45.831 45.100 0.074 0.000 1.000 24 G HN 0.655 nan 8.290 nan 0.000 0.550 25 D N 1.214 121.625 120.400 0.018 0.000 2.350 25 D HA 0.327 4.965 4.640 -0.003 0.000 0.213 25 D C 1.008 177.250 176.300 -0.097 0.000 1.031 25 D CA 1.028 55.007 54.000 -0.035 0.000 0.861 25 D CB 0.334 41.109 40.800 -0.041 0.000 0.926 25 D HN 0.317 nan 8.370 nan 0.000 0.520 26 S N -0.099 115.557 115.700 -0.074 0.000 2.568 26 S HA 0.595 5.063 4.470 -0.003 0.000 0.302 26 S C 0.117 174.518 174.600 -0.332 0.000 1.082 26 S CA -0.864 57.189 58.200 -0.244 0.000 1.009 26 S CB 2.474 65.522 63.200 -0.253 0.000 1.069 26 S HN -0.046 nan 8.310 nan 0.000 0.500 27 R N 0.609 120.729 120.500 -0.634 0.000 2.664 27 R HA 0.658 4.996 4.340 -0.003 0.000 0.286 27 R C -1.504 174.304 176.300 -0.819 0.000 0.967 27 R CA -0.617 55.120 56.100 -0.606 0.000 0.933 27 R CB 1.241 31.131 30.300 -0.683 0.000 1.146 27 R HN 0.634 nan 8.270 nan 0.000 0.468 28 Y N -0.459 119.495 120.300 -0.578 0.000 2.609 28 Y HA 0.731 5.280 4.550 -0.002 0.000 0.342 28 Y C -0.354 174.951 175.900 -0.993 0.000 1.058 28 Y CA -0.978 56.697 58.100 -0.708 0.000 1.055 28 Y CB 2.613 40.457 38.460 -1.027 0.000 1.292 28 Y HN 0.719 nan 8.280 nan 0.000 0.476 29 A N 1.226 123.736 122.820 -0.516 0.000 2.604 29 A HA 0.579 4.897 4.320 -0.003 0.000 0.295 29 A C -1.804 175.770 177.584 -0.017 0.000 1.067 29 A CA -1.071 50.721 52.037 -0.407 0.000 0.683 29 A CB 1.228 19.945 19.000 -0.472 0.000 1.281 29 A HN 0.661 nan 8.150 nan 0.000 0.407 30 N N 0.509 119.338 118.700 0.215 0.000 2.488 30 N HA 0.646 5.384 4.740 -0.003 0.000 0.274 30 N C -1.420 174.264 175.510 0.290 0.000 1.111 30 N CA 0.532 53.764 53.050 0.304 0.000 0.974 30 N CB 1.021 39.691 38.487 0.304 0.000 1.089 30 N HN 0.539 nan 8.380 nan 0.000 0.465 31 F N 0.309 120.341 119.950 0.136 0.000 2.622 31 F HA 0.159 4.685 4.527 -0.002 0.000 0.318 31 F C -0.255 175.639 175.800 0.156 0.000 1.135 31 F CA -0.957 57.062 58.000 0.032 0.000 1.015 31 F CB 0.853 39.714 39.000 -0.232 0.000 1.275 31 F HN 0.619 nan 8.300 nan 0.000 0.457 32 E N 4.186 124.090 120.200 -0.493 0.000 2.360 32 E HA -0.310 4.038 4.350 -0.003 0.000 0.238 32 E C 0.104 176.655 176.600 -0.082 0.000 1.186 32 E CA 0.904 57.077 56.400 -0.379 0.000 0.719 32 E CB -0.991 28.407 29.700 -0.504 0.000 1.236 32 E HN 0.715 nan 8.360 nan 0.000 0.386 33 N N -3.340 115.354 118.700 -0.010 0.000 2.828 33 N HA -0.217 4.521 4.740 -0.003 0.000 0.248 33 N C -0.378 175.176 175.510 0.074 0.000 1.044 33 N CA 1.569 54.638 53.050 0.032 0.000 0.851 33 N CB -1.826 36.661 38.487 0.001 0.000 1.136 33 N HN 0.383 nan 8.380 nan 0.000 0.572 34 c N 0.247 118.930 118.600 0.139 0.000 2.771 34 c HA 0.736 5.305 4.570 -0.003 0.000 0.333 34 c C 0.765 175.003 174.090 0.247 0.000 1.267 34 c CA -0.871 55.544 56.329 0.144 0.000 1.721 34 c CB 1.963 44.519 42.510 0.075 0.000 2.222 34 c HN 0.197 nan 8.230 nan 0.000 0.485 35 I N 1.194 121.863 120.570 0.165 0.000 2.378 35 I HA 0.377 4.545 4.170 -0.003 0.000 0.291 35 I C -1.077 175.124 176.117 0.141 0.000 0.992 35 I CA -0.238 61.214 61.300 0.253 0.000 1.154 35 I CB 0.871 39.035 38.000 0.273 0.000 1.315 35 I HN 0.586 nan 8.210 nan 0.000 0.448 36 Y N 4.091 124.503 120.300 0.187 0.000 2.420 36 Y HA 0.425 4.973 4.550 -0.003 0.000 0.334 36 Y C 0.173 176.235 175.900 0.270 0.000 1.094 36 Y CA -0.521 57.715 58.100 0.227 0.000 1.126 36 Y CB 1.765 40.356 38.460 0.219 0.000 1.217 36 Y HN 0.493 nan 8.280 nan 0.000 0.462 37 E N 1.982 122.345 120.200 0.272 0.000 2.227 37 E HA 0.444 4.792 4.350 -0.003 0.000 0.268 37 E C -1.854 174.579 176.600 -0.278 0.000 0.907 37 E CA -1.103 55.240 56.400 -0.096 0.000 0.786 37 E CB 1.588 31.129 29.700 -0.265 0.000 1.191 37 E HN 0.524 nan 8.360 nan 0.000 0.411 38 L N 3.307 124.114 121.223 -0.693 0.000 2.292 38 L HA 0.416 4.755 4.340 -0.003 0.000 0.284 38 L C -0.827 175.694 176.870 -0.581 0.000 1.065 38 L CA 0.251 54.483 54.840 -1.014 0.000 0.806 38 L CB 1.116 42.422 42.059 -1.255 0.000 1.175 38 L HN 0.619 nan 8.230 nan 0.000 0.431 39 S N 2.718 118.158 115.700 -0.433 0.000 2.704 39 S HA 1.021 5.490 4.470 -0.003 0.000 0.296 39 S C 0.104 174.574 174.600 -0.216 0.000 1.138 39 S CA -0.267 57.778 58.200 -0.258 0.000 0.875 39 S CB 1.239 64.355 63.200 -0.139 0.000 1.151 39 S HN 1.645 nan 8.310 nan 0.000 0.500 40 G N 0.403 109.104 108.800 -0.164 0.000 2.527 40 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.227 40 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.227 40 G C -0.765 174.072 174.900 -0.106 0.000 1.291 40 G CA -0.307 44.715 45.100 -0.131 0.000 0.904 40 G HN 1.042 nan 8.290 nan 0.000 0.577 41 I N 2.358 122.885 120.570 -0.072 0.000 2.342 41 I HA 0.560 4.728 4.170 -0.003 0.000 0.291 41 I C 1.083 177.194 176.117 -0.010 0.000 1.010 41 I CA 0.400 61.681 61.300 -0.031 0.000 1.308 41 I CB 1.206 39.197 38.000 -0.015 0.000 1.400 41 I HN 0.854 nan 8.210 nan 0.000 0.488 42 G N 6.536 115.371 108.800 0.059 0.000 2.482 42 G HA2 0.761 4.719 3.960 -0.003 0.000 0.317 42 G HA3 0.761 4.719 3.960 -0.003 0.000 0.317 42 G C -1.084 174.003 174.900 0.312 0.000 1.241 42 G CA -0.490 44.714 45.100 0.173 0.000 0.967 42 G HN 0.406 nan 8.290 nan 0.000 0.482 43 I N 1.160 121.842 120.570 0.186 0.000 2.378 43 I HA 0.537 4.705 4.170 -0.003 0.000 0.291 43 I C 0.852 176.687 176.117 -0.470 0.000 0.992 43 I CA -0.423 60.840 61.300 -0.062 0.000 1.154 43 I CB 2.079 40.068 38.000 -0.019 0.000 1.315 43 I HN 0.538 nan 8.210 nan 0.000 0.448 44 G N 4.535 112.640 108.800 -1.158 0.000 2.437 44 G HA2 0.695 4.654 3.960 -0.003 0.000 0.319 44 G HA3 0.695 4.654 3.960 -0.003 0.000 0.319 44 G C -1.200 173.372 174.900 -0.546 0.000 1.158 44 G CA -0.287 43.774 45.100 -1.731 0.000 0.899 44 G HN 0.688 nan 8.290 nan 0.000 0.502 45 Y N -2.214 117.725 120.300 -0.603 0.000 2.914 45 Y HA 0.533 5.082 4.550 -0.002 0.000 0.327 45 Y C -0.206 175.594 175.900 -0.167 0.000 1.440 45 Y CA -0.795 57.132 58.100 -0.288 0.000 1.086 45 Y CB 0.583 38.926 38.460 -0.196 0.000 1.544 45 Y HN 0.712 nan 8.280 nan 0.000 0.442 46 D N 1.326 121.780 120.400 0.090 0.000 2.803 46 D HA -0.255 4.383 4.640 -0.003 0.000 0.233 46 D C -0.609 175.689 176.300 -0.004 0.000 1.182 46 D CA 1.940 55.957 54.000 0.028 0.000 0.726 46 D CB -1.536 39.254 40.800 -0.017 0.000 0.987 46 D HN 0.869 nan 8.370 nan 0.000 0.412 47 N N 1.091 119.803 118.700 0.020 0.000 2.721 47 N HA -0.256 4.483 4.740 -0.003 0.000 0.249 47 N C -0.283 175.269 175.510 0.071 0.000 1.072 47 N CA 0.602 53.676 53.050 0.041 0.000 0.710 47 N CB -0.528 37.990 38.487 0.052 0.000 0.993 47 N HN 0.599 nan 8.380 nan 0.000 0.547 48 D N -4.325 116.096 120.400 0.035 0.000 3.006 48 D HA -0.165 4.473 4.640 -0.003 0.000 0.205 48 D C 1.181 177.703 176.300 0.370 0.000 1.075 48 D CA 1.874 56.002 54.000 0.213 0.000 1.000 48 D CB -1.568 39.421 40.800 0.315 0.000 1.097 48 D HN 0.702 nan 8.370 nan 0.000 0.426 49 T N -4.566 110.078 114.554 0.150 0.000 3.044 49 T HA 0.333 4.682 4.350 -0.003 0.000 0.250 49 T C 0.656 175.420 174.700 0.108 0.000 1.081 49 T CA 0.159 62.362 62.100 0.173 0.000 1.040 49 T CB 0.548 69.477 68.868 0.103 0.000 0.962 49 T HN 0.045 nan 8.240 nan 0.000 0.506 50 S N 0.967 116.586 115.700 -0.135 0.000 2.473 50 S HA 0.620 5.088 4.470 -0.003 0.000 0.307 50 S C -1.720 172.591 174.600 -0.481 0.000 1.094 50 S CA -0.845 57.135 58.200 -0.367 0.000 1.070 50 S CB 0.851 63.521 63.200 -0.882 0.000 1.019 50 S HN 0.507 nan 8.310 nan 0.000 0.480 51 W N 2.522 123.757 121.300 -0.108 0.000 2.839 51 W HA 0.436 5.095 4.660 -0.003 0.000 0.334 51 W C -0.109 176.560 176.519 0.250 0.000 1.064 51 W CA -0.532 56.862 57.345 0.082 0.000 1.236 51 W CB 1.044 30.589 29.460 0.143 0.000 1.405 51 W HN 0.486 nan 8.180 nan 0.000 0.478 52 N N 1.963 120.871 118.700 0.348 0.000 2.438 52 N HA 0.683 5.421 4.740 -0.003 0.000 0.282 52 N C -0.044 175.575 175.510 0.182 0.000 1.037 52 N CA 0.591 53.829 53.050 0.314 0.000 0.942 52 N CB 1.484 40.115 38.487 0.241 0.000 1.136 52 N HN 0.719 nan 8.380 nan 0.000 0.481 53 G N 1.704 110.553 108.800 0.082 0.000 2.399 53 G HA2 0.012 3.970 3.960 -0.003 0.000 0.256 53 G HA3 0.012 3.970 3.960 -0.003 0.000 0.256 53 G C -1.785 172.962 174.900 -0.254 0.000 1.236 53 G CA -0.693 44.336 45.100 -0.119 0.000 0.914 53 G HN 0.660 nan 8.290 nan 0.000 0.482 54 H N -0.168 118.631 119.070 -0.451 0.000 2.552 54 H HA 0.462 5.016 4.556 -0.003 0.000 0.311 54 H C -1.200 173.755 175.328 -0.622 0.000 1.071 54 H CA -0.232 55.578 56.048 -0.397 0.000 1.307 54 H CB 0.687 30.306 29.762 -0.238 0.000 1.416 54 H HN 0.374 nan 8.280 nan 0.000 0.464 55 W N 3.713 124.553 121.300 -0.767 0.000 2.475 55 W HA 0.281 4.939 4.660 -0.003 0.000 0.317 55 W C -0.378 175.906 176.519 -0.391 0.000 1.046 55 W CA -0.586 56.397 57.345 -0.603 0.000 1.215 55 W CB 1.808 30.671 29.460 -0.995 0.000 1.335 55 W HN 0.413 nan 8.180 nan 0.000 0.471 56 T N 5.023 119.661 114.554 0.139 0.000 2.848 56 T HA 0.361 4.709 4.350 -0.003 0.000 0.285 56 T C -2.616 172.081 174.700 -0.005 0.000 0.995 56 T CA -1.668 60.495 62.100 0.104 0.000 0.970 56 T CB 1.733 70.621 68.868 0.033 0.000 0.976 56 T HN 0.020 nan 8.240 nan 0.000 0.441 57 P HA 0.146 nan 4.420 nan 0.000 0.271 57 P C 0.629 177.793 177.300 -0.226 0.000 1.216 57 P CA -0.236 62.449 63.100 -0.693 0.000 0.771 57 P CB 1.027 32.313 31.700 -0.689 0.000 0.864 58 V N 1.066 120.903 119.914 -0.129 0.000 3.371 58 V HA 0.338 4.457 4.120 -0.003 0.000 0.246 58 V C 0.787 176.881 176.094 0.000 0.000 1.303 58 V CA 0.424 62.718 62.300 -0.009 0.000 1.156 58 V CB -0.477 31.402 31.823 0.093 0.000 0.929 58 V HN 0.679 nan 8.190 nan 0.000 0.459 59 R N 0.227 120.726 120.500 -0.003 0.000 2.764 59 R HA 0.796 5.134 4.340 -0.003 0.000 0.276 59 R C -0.772 175.540 176.300 0.020 0.000 1.021 59 R CA -0.180 55.927 56.100 0.012 0.000 0.870 59 R CB 1.104 31.422 30.300 0.030 0.000 1.293 59 R HN 0.345 nan 8.270 nan 0.000 0.469 60 A N 0.948 123.783 122.820 0.025 0.000 2.287 60 A HA 0.690 5.008 4.320 -0.003 0.000 0.273 60 A C 0.432 178.053 177.584 0.061 0.000 1.091 60 A CA -0.068 51.989 52.037 0.035 0.000 0.817 60 A CB 0.315 19.328 19.000 0.020 0.000 1.069 60 A HN 0.953 nan 8.150 nan 0.000 0.492 61 A N 0.712 123.575 122.820 0.072 0.000 2.536 61 A HA 0.443 4.761 4.320 -0.003 0.000 0.234 61 A C 0.396 178.008 177.584 0.047 0.000 1.076 61 A CA 1.012 53.101 52.037 0.088 0.000 0.769 61 A CB -0.547 18.499 19.000 0.076 0.000 1.020 61 A HN 1.240 nan 8.150 nan 0.000 0.508 62 D N 0.000 120.417 120.400 0.029 0.000 6.856 62 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 62 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 62 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 62 D HN 0.000 nan 8.370 nan 0.000 0.683