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 1uiz_1_A DATA FIRST_RESID 0 DATA SEQUENCE MPVFTIRTNV CRDSVPDTLL SDLTKQLAKA TGKPAEYIAI HIVPDQIMSF DATA SEQUENCE GDSTDPCAVC SLCSIGKIGG PQNKSYTKLL CDILTKQLNI PANRVYINYY DATA SEQUENCE DLNAANVGWN GSTFA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.178 176.300 -0.203 0.000 1.140 0 M CA 0.000 55.072 55.300 -0.380 0.000 0.988 0 M CB 0.000 32.144 32.600 -0.759 0.000 1.302 1 P HA 0.460 nan 4.420 nan 0.000 0.272 1 P C -0.856 176.463 177.300 0.032 0.000 1.223 1 P CA -0.222 62.862 63.100 -0.026 0.000 0.784 1 P CB 1.316 32.997 31.700 -0.031 0.000 0.923 2 V N 2.734 122.691 119.914 0.072 0.000 2.686 2 V HA 0.437 4.557 4.120 -0.001 0.000 0.306 2 V C -0.803 175.390 176.094 0.165 0.000 1.065 2 V CA -0.435 61.929 62.300 0.106 0.000 0.894 2 V CB 1.724 33.597 31.823 0.083 0.000 1.004 2 V HN 0.538 nan 8.190 nan 0.000 0.424 3 F N 4.186 124.151 119.950 0.026 0.000 2.536 3 F HA 0.767 5.293 4.527 -0.001 0.000 0.322 3 F C -0.038 175.784 175.800 0.037 0.000 1.144 3 F CA -0.137 57.869 58.000 0.010 0.000 0.924 3 F CB 1.969 40.961 39.000 -0.013 0.000 1.181 3 F HN 0.595 nan 8.300 nan 0.000 0.438 4 T N 4.942 119.024 114.554 -0.787 0.000 2.887 4 T HA 0.775 5.124 4.350 -0.001 0.000 0.288 4 T C -0.846 173.350 174.700 -0.839 0.000 1.021 4 T CA -0.688 61.050 62.100 -0.604 0.000 1.000 4 T CB 1.519 70.233 68.868 -0.257 0.000 1.034 4 T HN 0.518 nan 8.240 nan 0.000 0.467 5 I N 2.227 122.488 120.570 -0.517 0.000 2.389 5 I HA 0.480 4.650 4.170 -0.001 0.000 0.288 5 I C -0.024 175.953 176.117 -0.233 0.000 0.999 5 I CA -0.971 60.134 61.300 -0.326 0.000 1.129 5 I CB 1.859 39.779 38.000 -0.133 0.000 1.288 5 I HN 0.526 nan 8.210 nan 0.000 0.444 6 R N 3.716 124.113 120.500 -0.171 0.000 2.337 6 R HA 0.588 4.927 4.340 -0.001 0.000 0.319 6 R C -0.511 175.752 176.300 -0.060 0.000 0.954 6 R CA -0.405 55.618 56.100 -0.129 0.000 0.840 6 R CB 2.058 32.290 30.300 -0.113 0.000 1.164 6 R HN 0.570 nan 8.270 nan 0.000 0.472 7 T N 0.257 114.783 114.554 -0.048 0.000 2.896 7 T HA 0.186 4.535 4.350 -0.001 0.000 0.297 7 T C 0.288 174.981 174.700 -0.011 0.000 1.108 7 T CA -0.844 61.246 62.100 -0.016 0.000 1.004 7 T CB 1.082 69.943 68.868 -0.011 0.000 1.159 7 T HN 0.659 nan 8.240 nan 0.000 0.499 8 N N 1.495 120.196 118.700 0.001 0.000 2.422 8 N HA 0.070 4.809 4.740 -0.001 0.000 0.181 8 N C 0.604 176.114 175.510 -0.000 0.000 1.080 8 N CA 0.031 53.083 53.050 0.002 0.000 0.893 8 N CB -0.576 37.917 38.487 0.010 0.000 0.973 8 N HN 0.326 nan 8.380 nan 0.000 0.456 9 V N 1.376 121.289 119.914 -0.002 0.000 2.928 9 V HA -0.118 4.002 4.120 -0.001 0.000 0.307 9 V C 0.671 176.764 176.094 -0.001 0.000 1.105 9 V CA -0.522 61.776 62.300 -0.002 0.000 1.223 9 V CB 0.102 31.924 31.823 -0.002 0.000 0.930 9 V HN 0.368 nan 8.190 nan 0.000 0.499 10 C N 6.296 125.597 119.300 0.001 0.000 2.601 10 C HA 0.213 4.672 4.460 -0.001 0.000 0.409 10 C C 2.155 177.147 174.990 0.004 0.000 1.293 10 C CA -0.705 58.314 59.018 0.002 0.000 2.101 10 C CB 0.357 28.098 27.740 0.003 0.000 2.639 10 C HN 1.053 nan 8.230 nan 0.000 0.592 11 R N 1.591 122.095 120.500 0.006 0.000 2.153 11 R HA -0.234 4.106 4.340 -0.001 0.000 0.252 11 R C 0.849 177.156 176.300 0.010 0.000 1.158 11 R CA 2.581 58.687 56.100 0.009 0.000 0.975 11 R CB -0.803 29.504 30.300 0.011 0.000 0.871 11 R HN 0.765 nan 8.270 nan 0.000 0.450 12 D N 0.353 120.759 120.400 0.008 0.000 2.350 12 D HA -0.002 4.638 4.640 -0.001 0.000 0.216 12 D C 0.696 177.001 176.300 0.008 0.000 0.968 12 D CA 0.922 54.927 54.000 0.008 0.000 0.894 12 D CB 0.199 41.003 40.800 0.007 0.000 0.909 12 D HN 0.290 nan 8.370 nan 0.000 0.520 13 S N -0.704 115.000 115.700 0.008 0.000 2.556 13 S HA 0.111 4.581 4.470 -0.001 0.000 0.216 13 S C 0.305 174.912 174.600 0.011 0.000 0.970 13 S CA -0.300 57.905 58.200 0.008 0.000 0.912 13 S CB 0.906 64.109 63.200 0.005 0.000 0.790 13 S HN -0.024 nan 8.310 nan 0.000 0.504 14 V N 4.677 124.599 119.914 0.014 0.000 2.370 14 V HA 0.190 4.310 4.120 -0.001 0.000 0.257 14 V C -2.330 173.777 176.094 0.021 0.000 1.064 14 V CA -1.886 60.426 62.300 0.020 0.000 0.975 14 V CB -0.276 31.560 31.823 0.022 0.000 1.067 14 V HN 0.150 nan 8.190 nan 0.000 0.485 15 P HA -0.000 nan 4.420 nan 0.000 0.262 15 P C 0.615 177.930 177.300 0.024 0.000 1.182 15 P CA 0.021 63.133 63.100 0.020 0.000 0.761 15 P CB 0.429 32.142 31.700 0.021 0.000 0.795 16 D N 1.423 121.835 120.400 0.020 0.000 2.371 16 D HA -0.106 4.534 4.640 -0.001 0.000 0.234 16 D C 0.956 177.270 176.300 0.023 0.000 1.049 16 D CA 0.960 54.973 54.000 0.021 0.000 0.907 16 D CB -0.504 40.306 40.800 0.017 0.000 0.891 16 D HN 0.416 nan 8.370 nan 0.000 0.531 17 T N -2.537 112.031 114.554 0.023 0.000 3.042 17 T HA 0.078 4.428 4.350 -0.001 0.000 0.245 17 T C 2.218 176.936 174.700 0.030 0.000 1.029 17 T CA -0.164 61.950 62.100 0.023 0.000 1.120 17 T CB -0.506 68.373 68.868 0.019 0.000 0.917 17 T HN 0.079 nan 8.240 nan 0.000 0.467 18 L N 0.343 121.588 121.223 0.036 0.000 2.077 18 L HA -0.216 4.123 4.340 -0.001 0.000 0.231 18 L C 2.606 179.511 176.870 0.059 0.000 1.100 18 L CA 1.748 56.618 54.840 0.050 0.000 0.819 18 L CB -0.787 41.307 42.059 0.060 0.000 0.913 18 L HN 0.293 nan 8.230 nan 0.000 0.446 19 L N -0.640 120.619 121.223 0.060 0.000 1.971 19 L HA -0.261 4.078 4.340 -0.001 0.000 0.215 19 L C 2.731 179.632 176.870 0.051 0.000 1.072 19 L CA 2.045 56.924 54.840 0.065 0.000 0.758 19 L CB -1.284 40.809 42.059 0.056 0.000 0.889 19 L HN 0.171 nan 8.230 nan 0.000 0.433 20 S N -1.068 114.654 115.700 0.037 0.000 2.382 20 S HA -0.195 4.275 4.470 -0.001 0.000 0.228 20 S C 1.735 176.349 174.600 0.023 0.000 1.027 20 S CA 1.068 59.284 58.200 0.027 0.000 0.991 20 S CB -0.284 62.928 63.200 0.020 0.000 0.823 20 S HN 0.480 nan 8.310 nan 0.000 0.469 21 D N 1.230 121.645 120.400 0.025 0.000 2.087 21 D HA -0.094 4.546 4.640 -0.001 0.000 0.192 21 D C 1.836 178.142 176.300 0.010 0.000 0.993 21 D CA 1.111 55.122 54.000 0.018 0.000 0.828 21 D CB -0.102 40.711 40.800 0.021 0.000 0.968 21 D HN 0.307 nan 8.370 nan 0.000 0.448 22 L N 0.334 121.570 121.223 0.021 0.000 2.275 22 L HA -0.109 4.230 4.340 -0.001 0.000 0.215 22 L C 2.589 179.456 176.870 -0.005 0.000 1.119 22 L CA 0.776 55.614 54.840 -0.004 0.000 0.790 22 L CB -0.276 41.819 42.059 0.061 0.000 0.919 22 L HN 0.005 nan 8.230 nan 0.000 0.443 23 T N -0.798 113.769 114.554 0.022 0.000 2.770 23 T HA -0.185 4.165 4.350 -0.001 0.000 0.263 23 T C 1.935 176.639 174.700 0.006 0.000 1.039 23 T CA 1.166 63.279 62.100 0.021 0.000 1.142 23 T CB -0.001 68.884 68.868 0.028 0.000 0.868 23 T HN 0.200 nan 8.240 nan 0.000 0.435 24 K N 0.528 120.931 120.400 0.006 0.000 2.057 24 K HA -0.122 4.198 4.320 -0.001 0.000 0.207 24 K C 2.522 179.121 176.600 -0.001 0.000 1.049 24 K CA 1.062 57.351 56.287 0.003 0.000 0.931 24 K CB 0.047 32.550 32.500 0.004 0.000 0.714 24 K HN 0.121 nan 8.250 nan 0.000 0.440 25 Q N 0.604 120.398 119.800 -0.010 0.000 2.016 25 Q HA -0.109 4.230 4.340 -0.001 0.000 0.200 25 Q C 2.301 178.292 176.000 -0.014 0.000 0.978 25 Q CA 1.323 57.117 55.803 -0.015 0.000 0.833 25 Q CB -0.355 28.365 28.738 -0.030 0.000 0.895 25 Q HN 0.364 nan 8.270 nan 0.000 0.427 26 L N 0.390 121.586 121.223 -0.045 0.000 2.042 26 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 26 L C 2.470 179.334 176.870 -0.009 0.000 1.076 26 L CA 1.083 55.891 54.840 -0.054 0.000 0.749 26 L CB -0.721 41.274 42.059 -0.108 0.000 0.893 26 L HN 0.151 nan 8.230 nan 0.000 0.432 27 A N 0.365 123.183 122.820 -0.002 0.000 1.873 27 A HA -0.281 4.039 4.320 -0.001 0.000 0.218 27 A C 2.316 179.913 177.584 0.022 0.000 1.193 27 A CA 2.160 54.203 52.037 0.011 0.000 0.629 27 A CB -0.437 18.570 19.000 0.011 0.000 0.826 27 A HN 0.354 nan 8.150 nan 0.000 0.447 28 K N -0.554 119.858 120.400 0.021 0.000 1.973 28 K HA -0.037 4.283 4.320 -0.001 0.000 0.212 28 K C 2.431 179.058 176.600 0.046 0.000 1.047 28 K CA 1.120 57.422 56.287 0.025 0.000 0.937 28 K CB -0.522 31.988 32.500 0.016 0.000 0.721 28 K HN 0.427 nan 8.250 nan 0.000 0.440 29 A N 1.460 124.322 122.820 0.069 0.000 1.873 29 A HA -0.286 4.033 4.320 -0.001 0.000 0.219 29 A C 2.336 180.048 177.584 0.214 0.000 1.269 29 A CA 3.229 55.353 52.037 0.145 0.000 0.671 29 A CB -1.678 17.466 19.000 0.241 0.000 0.842 29 A HN 0.590 nan 8.150 nan 0.000 0.460 30 T N -3.482 111.203 114.554 0.219 0.000 3.118 30 T HA 0.361 4.711 4.350 -0.001 0.000 0.260 30 T C 1.427 176.178 174.700 0.085 0.000 1.139 30 T CA 1.114 63.327 62.100 0.188 0.000 1.085 30 T CB -0.480 68.414 68.868 0.044 0.000 0.934 30 T HN 2.022 nan 8.240 nan 0.000 0.518 31 G N 1.462 110.297 108.800 0.057 0.000 2.249 31 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.273 31 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.273 31 G C -0.151 174.760 174.900 0.018 0.000 1.036 31 G CA 0.304 45.423 45.100 0.031 0.000 0.824 31 G HN 0.655 nan 8.290 nan 0.000 0.504 32 K N 0.052 120.462 120.400 0.015 0.000 2.203 32 K HA 0.436 4.755 4.320 -0.001 0.000 0.251 32 K C -2.487 174.132 176.600 0.032 0.000 0.944 32 K CA -2.223 54.067 56.287 0.005 0.000 0.829 32 K CB 1.780 34.267 32.500 -0.023 0.000 1.125 32 K HN -0.105 nan 8.250 nan 0.000 0.430 33 P HA -0.148 nan 4.420 nan 0.000 0.259 33 P C -0.021 177.323 177.300 0.072 0.000 1.163 33 P CA 0.425 63.589 63.100 0.106 0.000 0.760 33 P CB 0.566 32.425 31.700 0.264 0.000 0.762 34 A N 4.684 127.521 122.820 0.028 0.000 2.024 34 A HA -0.222 4.098 4.320 -0.001 0.000 0.220 34 A C 1.906 179.477 177.584 -0.022 0.000 1.164 34 A CA 1.772 53.814 52.037 0.008 0.000 0.643 34 A CB -0.851 18.150 19.000 0.001 0.000 0.806 34 A HN 0.710 nan 8.150 nan 0.000 0.451 35 E N -1.953 118.200 120.200 -0.078 0.000 2.208 35 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 35 E C 0.918 177.344 176.600 -0.291 0.000 0.988 35 E CA 0.990 57.269 56.400 -0.202 0.000 0.828 35 E CB -0.404 29.102 29.700 -0.323 0.000 0.763 35 E HN 0.673 nan 8.360 nan 0.000 0.478 36 Y N 1.016 121.276 120.300 -0.067 0.000 2.470 36 Y HA 0.345 4.895 4.550 -0.001 0.000 0.284 36 Y C 0.351 176.197 175.900 -0.089 0.000 1.188 36 Y CA -0.172 57.855 58.100 -0.122 0.000 1.269 36 Y CB 0.315 38.660 38.460 -0.191 0.000 1.094 36 Y HN -0.017 nan 8.280 nan 0.000 0.518 37 I N 0.534 121.140 120.570 0.061 0.000 2.377 37 I HA 0.568 4.737 4.170 -0.001 0.000 0.293 37 I C -0.150 176.003 176.117 0.059 0.000 0.987 37 I CA -0.927 60.405 61.300 0.054 0.000 1.185 37 I CB 1.427 39.453 38.000 0.042 0.000 1.341 37 I HN -0.068 nan 8.210 nan 0.000 0.455 38 A N 7.102 129.969 122.820 0.078 0.000 2.343 38 A HA 0.844 5.163 4.320 -0.001 0.000 0.316 38 A C -0.985 176.666 177.584 0.112 0.000 1.104 38 A CA -0.411 51.675 52.037 0.082 0.000 0.768 38 A CB 0.995 20.043 19.000 0.079 0.000 1.213 38 A HN 0.539 nan 8.150 nan 0.000 0.456 39 I N 1.420 122.061 120.570 0.117 0.000 2.474 39 I HA 0.374 4.544 4.170 -0.001 0.000 0.294 39 I C -0.021 176.193 176.117 0.162 0.000 1.005 39 I CA 0.015 61.413 61.300 0.163 0.000 1.113 39 I CB 1.830 39.938 38.000 0.181 0.000 1.289 39 I HN 0.780 nan 8.210 nan 0.000 0.436 40 H N 6.371 125.445 119.070 0.007 0.000 2.658 40 H HA 0.611 5.167 4.556 -0.001 0.000 0.337 40 H C -1.318 173.980 175.328 -0.050 0.000 1.009 40 H CA -0.733 55.301 56.048 -0.022 0.000 1.231 40 H CB 1.229 30.968 29.762 -0.040 0.000 1.508 40 H HN 0.434 nan 8.280 nan 0.000 0.517 41 I N 6.368 127.011 120.570 0.122 0.000 2.362 41 I HA 0.181 4.350 4.170 -0.001 0.000 0.289 41 I C -0.588 175.474 176.117 -0.090 0.000 0.994 41 I CA -0.960 60.322 61.300 -0.030 0.000 1.158 41 I CB 1.855 39.879 38.000 0.039 0.000 1.315 41 I HN 0.332 nan 8.210 nan 0.000 0.451 42 V N 8.403 128.200 119.914 -0.195 0.000 2.289 42 V HA 0.332 4.452 4.120 -0.001 0.000 0.272 42 V C -2.078 173.967 176.094 -0.081 0.000 1.026 42 V CA -1.208 60.997 62.300 -0.159 0.000 0.807 42 V CB 0.844 32.511 31.823 -0.260 0.000 1.044 42 V HN 0.586 nan 8.190 nan 0.000 0.443 43 P HA 0.422 nan 4.420 nan 0.000 0.325 43 P C -0.337 176.955 177.300 -0.013 0.000 1.298 43 P CA -0.165 62.923 63.100 -0.020 0.000 0.771 43 P CB 0.998 32.695 31.700 -0.006 0.000 1.389 44 D N -3.572 116.824 120.400 -0.006 0.000 3.059 44 D HA -0.140 4.499 4.640 -0.001 0.000 0.222 44 D C 0.085 176.383 176.300 -0.004 0.000 1.185 44 D CA 1.108 55.107 54.000 -0.002 0.000 0.904 44 D CB -1.137 39.664 40.800 0.001 0.000 1.122 44 D HN 0.398 nan 8.370 nan 0.000 0.410 45 Q N -0.174 119.621 119.800 -0.009 0.000 2.394 45 Q HA 0.358 4.697 4.340 -0.001 0.000 0.248 45 Q C 0.994 176.992 176.000 -0.003 0.000 0.992 45 Q CA -0.054 55.743 55.803 -0.009 0.000 0.888 45 Q CB 0.834 29.561 28.738 -0.019 0.000 1.257 45 Q HN 0.374 nan 8.270 nan 0.000 0.462 46 I N 4.204 124.772 120.570 -0.003 0.000 2.278 46 I HA 0.165 4.335 4.170 -0.001 0.000 0.296 46 I C 0.217 176.335 176.117 0.002 0.000 1.121 46 I CA 0.083 61.384 61.300 0.001 0.000 1.267 46 I CB -0.287 37.713 38.000 -0.000 0.000 1.447 46 I HN 0.349 nan 8.210 nan 0.000 0.509 47 M N 4.016 123.621 119.600 0.008 0.000 2.520 47 M HA 0.688 5.168 4.480 -0.001 0.000 0.283 47 M C -0.974 175.343 176.300 0.028 0.000 1.237 47 M CA -0.637 54.671 55.300 0.013 0.000 0.885 47 M CB 2.487 35.098 32.600 0.017 0.000 1.727 47 M HN 0.283 nan 8.290 nan 0.000 0.468 48 S N 0.622 116.337 115.700 0.026 0.000 2.599 48 S HA 0.905 5.375 4.470 -0.001 0.000 0.294 48 S C -1.438 173.205 174.600 0.071 0.000 1.094 48 S CA -0.633 57.596 58.200 0.049 0.000 0.931 48 S CB 2.530 65.744 63.200 0.024 0.000 1.093 48 S HN 0.700 nan 8.310 nan 0.000 0.488 49 F N 0.683 120.608 119.950 -0.042 0.000 2.585 49 F HA 0.615 5.141 4.527 -0.001 0.000 0.319 49 F C 0.807 176.576 175.800 -0.052 0.000 1.165 49 F CA 0.160 58.120 58.000 -0.067 0.000 0.949 49 F CB 1.506 40.438 39.000 -0.114 0.000 1.218 49 F HN 1.198 nan 8.300 nan 0.000 0.453 50 G N 3.794 112.709 108.800 0.192 0.000 2.258 50 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.274 50 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.274 50 G C 0.439 175.390 174.900 0.085 0.000 1.021 50 G CA 0.737 45.930 45.100 0.156 0.000 0.798 50 G HN 1.045 nan 8.290 nan 0.000 0.507 51 D N -1.773 118.661 120.400 0.056 0.000 3.051 51 D HA -0.156 4.483 4.640 -0.001 0.000 0.218 51 D C 0.250 176.575 176.300 0.041 0.000 1.129 51 D CA 1.953 55.974 54.000 0.036 0.000 0.868 51 D CB -1.343 39.473 40.800 0.026 0.000 1.100 51 D HN 1.189 nan 8.370 nan 0.000 0.429 52 S N -1.197 114.539 115.700 0.061 0.000 2.521 52 S HA 0.575 5.045 4.470 -0.001 0.000 0.295 52 S C 0.988 175.618 174.600 0.050 0.000 1.098 52 S CA 0.279 58.507 58.200 0.046 0.000 0.999 52 S CB 1.492 64.717 63.200 0.041 0.000 1.034 52 S HN 0.151 nan 8.310 nan 0.000 0.483 53 T N 0.839 115.412 114.554 0.030 0.000 3.235 53 T HA 0.245 4.595 4.350 -0.001 0.000 0.251 53 T C -0.024 174.687 174.700 0.019 0.000 1.060 53 T CA -0.356 61.760 62.100 0.027 0.000 0.949 53 T CB -0.548 68.330 68.868 0.017 0.000 1.020 53 T HN 0.472 nan 8.240 nan 0.000 0.564 54 D N 2.824 123.233 120.400 0.015 0.000 2.360 54 D HA 0.272 4.911 4.640 -0.001 0.000 0.242 54 D C -2.471 173.825 176.300 -0.007 0.000 1.184 54 D CA -1.743 52.256 54.000 -0.002 0.000 0.930 54 D CB 0.223 41.014 40.800 -0.015 0.000 1.161 54 D HN 0.058 nan 8.370 nan 0.000 0.447 55 P HA -0.028 nan 4.420 nan 0.000 0.258 55 P C -0.552 176.719 177.300 -0.048 0.000 1.172 55 P CA 0.242 63.328 63.100 -0.024 0.000 0.762 55 P CB 0.072 31.756 31.700 -0.028 0.000 0.764 56 C N 2.006 121.293 119.300 -0.022 0.000 3.336 56 C HA 0.964 5.424 4.460 -0.001 0.000 0.339 56 C C -1.186 173.816 174.990 0.019 0.000 1.468 56 C CA -0.881 58.118 59.018 -0.032 0.000 1.287 56 C CB 1.237 29.022 27.740 0.074 0.000 1.682 56 C HN 0.650 nan 8.230 nan 0.000 0.451 57 A N -0.052 122.800 122.820 0.052 0.000 2.594 57 A HA 0.745 5.065 4.320 -0.001 0.000 0.296 57 A C -1.747 175.905 177.584 0.114 0.000 1.061 57 A CA -0.334 51.739 52.037 0.059 0.000 0.689 57 A CB 1.233 20.248 19.000 0.025 0.000 1.280 57 A HN 1.783 nan 8.150 nan 0.000 0.406 58 V N 1.434 121.393 119.914 0.075 0.000 2.376 58 V HA 0.441 4.560 4.120 -0.001 0.000 0.287 58 V C -0.200 175.886 176.094 -0.012 0.000 1.015 58 V CA -0.468 61.889 62.300 0.095 0.000 0.834 58 V CB 0.718 32.596 31.823 0.091 0.000 1.001 58 V HN 1.103 nan 8.190 nan 0.000 0.428 59 C N 2.860 122.142 119.300 -0.030 0.000 2.531 59 C HA 0.971 5.431 4.460 -0.001 0.000 0.369 59 C C 0.384 175.265 174.990 -0.180 0.000 1.258 59 C CA -0.677 58.232 59.018 -0.182 0.000 1.876 59 C CB 1.735 29.393 27.740 -0.137 0.000 2.256 59 C HN 0.910 nan 8.230 nan 0.000 0.510 60 S N 0.363 115.899 115.700 -0.272 0.000 2.562 60 S HA 0.638 5.108 4.470 -0.001 0.000 0.274 60 S C -1.504 173.054 174.600 -0.070 0.000 1.160 60 S CA -0.507 57.605 58.200 -0.148 0.000 0.933 60 S CB 1.234 64.449 63.200 0.026 0.000 1.100 60 S HN 0.822 nan 8.310 nan 0.000 0.468 61 L N 2.766 123.983 121.223 -0.010 0.000 2.342 61 L HA 0.758 5.098 4.340 -0.001 0.000 0.276 61 L C -1.153 175.820 176.870 0.172 0.000 0.997 61 L CA -0.372 54.559 54.840 0.152 0.000 0.838 61 L CB 0.616 42.769 42.059 0.156 0.000 1.224 61 L HN 0.991 nan 8.230 nan 0.000 0.416 62 C N 3.044 122.451 119.300 0.178 0.000 2.303 62 C HA 0.856 5.316 4.460 -0.001 0.000 0.326 62 C C 0.389 175.428 174.990 0.083 0.000 1.285 62 C CA -0.599 58.527 59.018 0.181 0.000 1.675 62 C CB 0.352 28.171 27.740 0.132 0.000 2.289 62 C HN 0.874 nan 8.230 nan 0.000 0.512 63 S N 2.068 117.806 115.700 0.064 0.000 2.536 63 S HA 0.578 5.048 4.470 -0.001 0.000 0.271 63 S C -0.923 173.659 174.600 -0.029 0.000 1.134 63 S CA -0.494 57.698 58.200 -0.013 0.000 0.897 63 S CB 0.686 63.870 63.200 -0.028 0.000 1.094 63 S HN 0.622 nan 8.310 nan 0.000 0.473 64 I N 4.799 125.306 120.570 -0.105 0.000 2.278 64 I HA 0.434 4.604 4.170 -0.001 0.000 0.300 64 I C 1.087 177.157 176.117 -0.079 0.000 1.174 64 I CA 0.751 61.987 61.300 -0.108 0.000 1.347 64 I CB -0.701 37.171 38.000 -0.213 0.000 1.473 64 I HN 0.997 nan 8.210 nan 0.000 0.595 65 G N 4.937 113.721 108.800 -0.027 0.000 2.660 65 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.247 65 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.247 65 G C 0.298 175.204 174.900 0.010 0.000 1.328 65 G CA -0.716 44.378 45.100 -0.010 0.000 0.884 65 G HN 0.452 nan 8.290 nan 0.000 0.531 66 K N -2.075 118.343 120.400 0.030 0.000 3.341 66 K HA -0.170 4.150 4.320 -0.001 0.000 0.305 66 K C 0.411 177.103 176.600 0.153 0.000 1.270 66 K CA 1.740 58.078 56.287 0.086 0.000 0.897 66 K CB -1.380 31.165 32.500 0.074 0.000 1.264 66 K HN 0.874 nan 8.250 nan 0.000 0.468 67 I N 0.330 120.956 120.570 0.093 0.000 2.436 67 I HA 0.593 4.763 4.170 -0.001 0.000 0.289 67 I C 0.982 177.121 176.117 0.038 0.000 1.010 67 I CA -0.165 61.192 61.300 0.094 0.000 1.098 67 I CB 1.679 39.731 38.000 0.087 0.000 1.266 67 I HN 0.216 nan 8.210 nan 0.000 0.434 68 G N 3.371 112.168 108.800 -0.004 0.000 2.570 68 G HA2 0.492 4.452 3.960 -0.001 0.000 0.310 68 G HA3 0.492 4.452 3.960 -0.001 0.000 0.310 68 G C 0.312 175.164 174.900 -0.080 0.000 1.266 68 G CA 0.076 45.154 45.100 -0.035 0.000 0.825 68 G HN 0.638 nan 8.290 nan 0.000 0.483 69 G N 0.479 109.237 108.800 -0.071 0.000 2.770 69 G HA2 0.140 4.099 3.960 -0.001 0.000 0.212 69 G HA3 0.140 4.099 3.960 -0.001 0.000 0.212 69 G C 0.262 175.090 174.900 -0.120 0.000 1.357 69 G CA 1.801 46.852 45.100 -0.081 0.000 0.837 69 G HN 0.584 nan 8.290 nan 0.000 0.610 70 P HA -0.149 nan 4.420 nan 0.000 0.218 70 P C 1.412 178.571 177.300 -0.235 0.000 1.146 70 P CA 1.513 64.526 63.100 -0.145 0.000 0.813 70 P CB -0.036 31.594 31.700 -0.116 0.000 0.778 71 Q N 0.405 120.044 119.800 -0.269 0.000 1.975 71 Q HA -0.163 4.177 4.340 -0.001 0.000 0.205 71 Q C 2.203 177.818 176.000 -0.641 0.000 0.990 71 Q CA 1.753 57.262 55.803 -0.490 0.000 0.845 71 Q CB -1.123 27.443 28.738 -0.287 0.000 0.913 71 Q HN 0.239 nan 8.270 nan 0.000 0.420 72 N N 0.580 119.030 118.700 -0.417 0.000 2.132 72 N HA -0.189 4.551 4.740 -0.001 0.000 0.191 72 N C 1.361 176.638 175.510 -0.388 0.000 1.015 72 N CA 1.397 54.056 53.050 -0.650 0.000 0.864 72 N CB -0.166 37.873 38.487 -0.746 0.000 1.006 72 N HN 0.282 nan 8.380 nan 0.000 0.430 73 K N 0.162 120.419 120.400 -0.239 0.000 2.001 73 K HA -0.013 4.306 4.320 -0.001 0.000 0.208 73 K C 2.217 178.749 176.600 -0.114 0.000 1.048 73 K CA 1.068 57.288 56.287 -0.112 0.000 0.932 73 K CB -0.366 32.077 32.500 -0.096 0.000 0.715 73 K HN 0.046 nan 8.250 nan 0.000 0.437 74 S N 0.272 115.835 115.700 -0.227 0.000 2.359 74 S HA -0.201 4.269 4.470 -0.001 0.000 0.223 74 S C 1.980 176.494 174.600 -0.144 0.000 1.039 74 S CA 1.453 59.513 58.200 -0.234 0.000 1.042 74 S CB -0.346 62.624 63.200 -0.384 0.000 0.915 74 S HN 0.237 nan 8.310 nan 0.000 0.439 75 Y N 2.062 122.323 120.300 -0.066 0.000 2.114 75 Y HA -0.142 4.408 4.550 -0.000 0.000 0.282 75 Y C 2.976 178.936 175.900 0.100 0.000 1.165 75 Y CA 1.516 59.624 58.100 0.013 0.000 1.148 75 Y CB -1.642 36.853 38.460 0.058 0.000 0.972 75 Y HN 0.275 nan 8.280 nan 0.000 0.504 76 T N 0.355 115.104 114.554 0.326 0.000 2.580 76 T HA -0.300 4.050 4.350 -0.001 0.000 0.265 76 T C 1.972 176.754 174.700 0.138 0.000 1.063 76 T CA 1.995 64.261 62.100 0.277 0.000 1.170 76 T CB -0.427 68.589 68.868 0.247 0.000 0.863 76 T HN 0.297 nan 8.240 nan 0.000 0.418 77 K N 0.636 121.083 120.400 0.079 0.000 2.074 77 K HA -0.179 4.141 4.320 -0.001 0.000 0.209 77 K C 2.343 178.964 176.600 0.035 0.000 1.048 77 K CA 1.435 57.746 56.287 0.039 0.000 0.926 77 K CB -0.388 32.117 32.500 0.009 0.000 0.713 77 K HN 0.229 nan 8.250 nan 0.000 0.444 78 L N 1.198 122.446 121.223 0.042 0.000 1.961 78 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 78 L C 2.138 179.016 176.870 0.012 0.000 1.072 78 L CA 1.553 56.409 54.840 0.027 0.000 0.749 78 L CB -0.673 41.416 42.059 0.049 0.000 0.889 78 L HN 0.180 nan 8.230 nan 0.000 0.432 79 L N -0.554 120.678 121.223 0.015 0.000 2.127 79 L HA -0.260 4.080 4.340 -0.001 0.000 0.211 79 L C 2.720 179.610 176.870 0.032 0.000 1.089 79 L CA 1.527 56.350 54.840 -0.029 0.000 0.757 79 L CB -2.025 39.999 42.059 -0.058 0.000 0.899 79 L HN 0.502 nan 8.230 nan 0.000 0.434 80 C N -0.418 118.914 119.300 0.052 0.000 2.450 80 C HA -0.113 4.347 4.460 -0.001 0.000 0.279 80 C C 2.423 177.426 174.990 0.021 0.000 1.335 80 C CA 0.208 59.252 59.018 0.042 0.000 1.749 80 C CB -0.523 27.243 27.740 0.043 0.000 1.963 80 C HN 0.514 nan 8.230 nan 0.000 0.501 81 D N 0.946 121.356 120.400 0.016 0.000 2.097 81 D HA -0.050 4.590 4.640 -0.001 0.000 0.197 81 D C 1.918 178.222 176.300 0.006 0.000 0.984 81 D CA 1.139 55.143 54.000 0.007 0.000 0.826 81 D CB -0.338 40.464 40.800 0.003 0.000 0.973 81 D HN 0.423 nan 8.370 nan 0.000 0.460 82 I N 0.340 120.914 120.570 0.006 0.000 2.226 82 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 82 I C 2.291 178.421 176.117 0.021 0.000 1.100 82 I CA 0.650 61.955 61.300 0.008 0.000 1.374 82 I CB -0.112 37.885 38.000 -0.006 0.000 1.057 82 I HN -0.020 nan 8.210 nan 0.000 0.413 83 L N 0.241 121.483 121.223 0.032 0.000 2.141 83 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 83 L C 2.824 179.705 176.870 0.018 0.000 1.094 83 L CA 1.866 56.731 54.840 0.041 0.000 0.763 83 L CB -0.753 41.344 42.059 0.062 0.000 0.908 83 L HN 0.445 nan 8.230 nan 0.000 0.437 84 T N -2.654 111.904 114.554 0.007 0.000 2.851 84 T HA -0.188 4.162 4.350 -0.001 0.000 0.262 84 T C 1.913 176.612 174.700 -0.002 0.000 1.043 84 T CA 0.935 63.032 62.100 -0.005 0.000 1.140 84 T CB -0.087 68.773 68.868 -0.013 0.000 0.872 84 T HN 0.186 nan 8.240 nan 0.000 0.446 85 K N 0.278 120.680 120.400 0.002 0.000 2.002 85 K HA -0.145 4.174 4.320 -0.001 0.000 0.209 85 K C 2.571 179.175 176.600 0.006 0.000 1.048 85 K CA 1.383 57.672 56.287 0.003 0.000 0.930 85 K CB -0.084 32.418 32.500 0.003 0.000 0.714 85 K HN 0.297 nan 8.250 nan 0.000 0.438 86 Q N 0.167 119.973 119.800 0.012 0.000 2.096 86 Q HA 0.000 4.340 4.340 -0.001 0.000 0.197 86 Q C 2.105 178.114 176.000 0.015 0.000 0.964 86 Q CA 1.041 56.853 55.803 0.016 0.000 0.838 86 Q CB 0.167 28.919 28.738 0.024 0.000 0.906 86 Q HN 0.381 nan 8.270 nan 0.000 0.444 87 L N 0.324 121.557 121.223 0.016 0.000 2.640 87 L HA 0.173 4.513 4.340 -0.001 0.000 0.230 87 L C 0.488 177.360 176.870 0.002 0.000 1.123 87 L CA -0.141 54.707 54.840 0.012 0.000 0.900 87 L CB 0.094 42.164 42.059 0.018 0.000 1.146 87 L HN 0.280 nan 8.230 nan 0.000 0.484 88 N N 1.438 120.137 118.700 -0.001 0.000 2.747 88 N HA -0.191 4.548 4.740 -0.001 0.000 0.249 88 N C -0.334 175.165 175.510 -0.019 0.000 1.107 88 N CA 0.454 53.499 53.050 -0.009 0.000 0.707 88 N CB -0.817 37.664 38.487 -0.009 0.000 1.054 88 N HN 0.294 nan 8.380 nan 0.000 0.555 89 I N 2.242 122.800 120.570 -0.020 0.000 2.312 89 I HA 0.264 4.434 4.170 -0.001 0.000 0.290 89 I C -1.746 174.339 176.117 -0.054 0.000 1.008 89 I CA -1.726 59.551 61.300 -0.038 0.000 1.226 89 I CB 1.405 39.387 38.000 -0.030 0.000 1.371 89 I HN -0.054 nan 8.210 nan 0.000 0.468 90 P HA -0.038 nan 4.420 nan 0.000 0.266 90 P C 0.444 177.678 177.300 -0.110 0.000 1.195 90 P CA 0.009 63.056 63.100 -0.089 0.000 0.768 90 P CB 1.099 32.736 31.700 -0.106 0.000 0.838 91 A N 4.159 126.930 122.820 -0.082 0.000 1.940 91 A HA -0.220 4.100 4.320 -0.001 0.000 0.219 91 A C 1.848 179.359 177.584 -0.122 0.000 1.176 91 A CA 1.799 53.793 52.037 -0.072 0.000 0.631 91 A CB -1.218 17.761 19.000 -0.035 0.000 0.814 91 A HN 0.743 nan 8.150 nan 0.000 0.446 92 N N -0.360 118.244 118.700 -0.160 0.000 2.512 92 N HA -0.115 4.625 4.740 -0.001 0.000 0.183 92 N C 0.756 175.968 175.510 -0.497 0.000 1.073 92 N CA 0.614 53.530 53.050 -0.223 0.000 0.911 92 N CB -0.247 38.142 38.487 -0.163 0.000 0.964 92 N HN 0.500 nan 8.380 nan 0.000 0.447 93 R N 0.581 120.730 120.500 -0.585 0.000 2.935 93 R HA 0.393 4.733 4.340 -0.001 0.000 0.354 93 R C -1.010 174.784 176.300 -0.844 0.000 1.206 93 R CA -0.180 55.252 56.100 -1.113 0.000 1.082 93 R CB 0.917 30.808 30.300 -0.682 0.000 1.431 93 R HN -0.033 nan 8.270 nan 0.000 0.582 94 V N 1.215 120.791 119.914 -0.562 0.000 2.668 94 V HA 0.331 4.451 4.120 -0.001 0.000 0.304 94 V C -1.227 174.903 176.094 0.060 0.000 1.071 94 V CA -0.935 61.279 62.300 -0.142 0.000 0.894 94 V CB 2.098 33.890 31.823 -0.052 0.000 1.008 94 V HN 0.142 nan 8.190 nan 0.000 0.425 95 Y N 4.350 124.775 120.300 0.208 0.000 2.446 95 Y HA 0.733 5.282 4.550 -0.001 0.000 0.338 95 Y C 0.083 176.001 175.900 0.031 0.000 1.055 95 Y CA -1.814 56.373 58.100 0.145 0.000 1.101 95 Y CB 2.041 40.590 38.460 0.148 0.000 1.221 95 Y HN 0.425 nan 8.280 nan 0.000 0.460 96 I N 3.762 124.413 120.570 0.136 0.000 2.500 96 I HA 0.262 4.431 4.170 -0.001 0.000 0.286 96 I C -1.018 174.893 176.117 -0.344 0.000 1.063 96 I CA -0.857 60.361 61.300 -0.137 0.000 1.062 96 I CB 1.546 39.402 38.000 -0.240 0.000 1.223 96 I HN 0.473 nan 8.210 nan 0.000 0.435 97 N N 6.075 124.553 118.700 -0.370 0.000 2.414 97 N HA 0.323 5.063 4.740 -0.001 0.000 0.256 97 N C -1.159 173.921 175.510 -0.717 0.000 1.029 97 N CA -0.253 52.498 53.050 -0.498 0.000 0.948 97 N CB 1.020 39.247 38.487 -0.434 0.000 1.102 97 N HN 0.350 nan 8.380 nan 0.000 0.496 98 Y N 1.759 121.801 120.300 -0.430 0.000 2.323 98 Y HA 0.336 4.885 4.550 -0.001 0.000 0.331 98 Y C -0.389 175.242 175.900 -0.450 0.000 1.092 98 Y CA -0.343 57.580 58.100 -0.295 0.000 1.150 98 Y CB 0.832 39.237 38.460 -0.092 0.000 1.200 98 Y HN 0.366 nan 8.280 nan 0.000 0.472 99 Y N 1.203 121.601 120.300 0.163 0.000 2.406 99 Y HA 0.226 4.776 4.550 -0.000 0.000 0.340 99 Y C -0.568 175.373 175.900 0.067 0.000 0.975 99 Y CA -1.688 56.465 58.100 0.088 0.000 1.056 99 Y CB 1.588 40.075 38.460 0.045 0.000 1.210 99 Y HN 0.497 nan 8.280 nan 0.000 0.448 100 D N 4.520 125.050 120.400 0.216 0.000 2.467 100 D HA 0.299 4.939 4.640 -0.001 0.000 0.220 100 D C -0.638 175.714 176.300 0.087 0.000 1.103 100 D CA -0.048 54.023 54.000 0.117 0.000 0.886 100 D CB 0.511 41.361 40.800 0.084 0.000 1.025 100 D HN 0.541 nan 8.370 nan 0.000 0.514 101 L N 2.688 123.945 121.223 0.057 0.000 2.436 101 L HA 0.269 4.609 4.340 -0.001 0.000 0.265 101 L C 1.105 177.983 176.870 0.012 0.000 1.168 101 L CA -0.564 54.292 54.840 0.026 0.000 0.815 101 L CB 0.582 42.645 42.059 0.006 0.000 1.109 101 L HN 0.221 nan 8.230 nan 0.000 0.462 102 N N 0.515 119.227 118.700 0.020 0.000 2.426 102 N HA 0.212 4.951 4.740 -0.001 0.000 0.275 102 N C 0.618 176.153 175.510 0.042 0.000 1.019 102 N CA 0.120 53.185 53.050 0.025 0.000 0.941 102 N CB 2.045 40.549 38.487 0.028 0.000 1.123 102 N HN 0.772 nan 8.380 nan 0.000 0.486 103 A N 3.680 126.528 122.820 0.046 0.000 1.940 103 A HA -0.253 4.067 4.320 -0.001 0.000 0.221 103 A C 1.966 179.641 177.584 0.153 0.000 1.190 103 A CA 2.394 54.498 52.037 0.111 0.000 0.647 103 A CB -0.715 18.353 19.000 0.113 0.000 0.821 103 A HN 0.756 nan 8.150 nan 0.000 0.457 104 A N -0.706 122.172 122.820 0.096 0.000 2.125 104 A HA -0.094 4.226 4.320 -0.001 0.000 0.219 104 A C 1.377 179.008 177.584 0.080 0.000 1.156 104 A CA 1.363 53.449 52.037 0.082 0.000 0.671 104 A CB -0.376 18.656 19.000 0.053 0.000 0.794 104 A HN 0.548 nan 8.150 nan 0.000 0.459 105 N N -0.263 118.486 118.700 0.081 0.000 2.279 105 N HA 0.204 4.944 4.740 -0.001 0.000 0.226 105 N C -0.881 174.688 175.510 0.099 0.000 1.126 105 N CA 0.275 53.366 53.050 0.069 0.000 0.846 105 N CB 1.168 39.678 38.487 0.039 0.000 1.050 105 N HN 0.121 nan 8.380 nan 0.000 0.502 106 V N 0.457 120.475 119.914 0.173 0.000 2.385 106 V HA 0.441 4.560 4.120 -0.001 0.000 0.277 106 V C 0.617 176.909 176.094 0.330 0.000 1.012 106 V CA -1.126 61.330 62.300 0.260 0.000 0.832 106 V CB 1.230 33.245 31.823 0.320 0.000 1.028 106 V HN 0.149 nan 8.190 nan 0.000 0.436 107 G N 2.906 111.834 108.800 0.213 0.000 2.442 107 G HA2 0.380 4.340 3.960 -0.001 0.000 0.249 107 G HA3 0.380 4.340 3.960 -0.001 0.000 0.249 107 G C -1.248 173.814 174.900 0.270 0.000 1.263 107 G CA -0.054 45.141 45.100 0.158 0.000 0.846 107 G HN 0.783 nan 8.290 nan 0.000 0.555 108 W N 2.308 123.559 121.300 -0.081 0.000 3.800 108 W HA 0.370 5.030 4.660 -0.000 0.000 0.299 108 W C 0.142 176.586 176.519 -0.126 0.000 1.231 108 W CA -0.923 56.374 57.345 -0.079 0.000 1.232 108 W CB 0.446 29.821 29.460 -0.142 0.000 1.291 108 W HN 0.816 nan 8.180 nan 0.000 0.514 109 N N 3.782 121.783 118.700 -1.165 0.000 2.696 109 N HA -0.259 4.480 4.740 -0.001 0.000 0.249 109 N C 0.920 176.090 175.510 -0.567 0.000 1.090 109 N CA 1.939 54.328 53.050 -1.102 0.000 0.716 109 N CB -0.957 36.370 38.487 -1.934 0.000 1.020 109 N HN 1.619 nan 8.380 nan 0.000 0.548 110 G N -2.281 106.315 108.800 -0.341 0.000 2.259 110 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 110 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 110 G C -0.008 174.804 174.900 -0.148 0.000 1.001 110 G CA 0.664 45.638 45.100 -0.210 0.000 0.627 110 G HN 0.761 nan 8.290 nan 0.000 0.501 111 S N -1.261 114.343 115.700 -0.159 0.000 2.998 111 S HA 0.843 5.313 4.470 -0.001 0.000 0.321 111 S C 0.300 174.852 174.600 -0.080 0.000 1.171 111 S CA 1.222 59.364 58.200 -0.097 0.000 0.882 111 S CB 1.182 64.328 63.200 -0.089 0.000 1.301 111 S HN 1.431 nan 8.310 nan 0.000 0.629 112 T N -1.132 113.386 114.554 -0.060 0.000 2.841 112 T HA 0.609 4.959 4.350 -0.001 0.000 0.276 112 T C -0.040 174.586 174.700 -0.123 0.000 1.003 112 T CA -0.395 61.690 62.100 -0.026 0.000 0.995 112 T CB 0.350 69.255 68.868 0.061 0.000 1.260 112 T HN 0.361 nan 8.240 nan 0.000 0.581 113 F N 0.817 120.819 119.950 0.086 0.000 2.773 113 F HA 0.539 5.066 4.527 -0.000 0.000 0.304 113 F C 1.566 177.379 175.800 0.023 0.000 1.129 113 F CA -0.280 57.747 58.000 0.044 0.000 1.378 113 F CB -0.443 38.547 39.000 -0.017 0.000 1.095 113 F HN 0.767 nan 8.300 nan 0.000 0.565 114 A N 0.000 122.900 122.820 0.134 0.000 2.254 114 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 114 A CA 0.000 52.089 52.037 0.087 0.000 0.836 114 A CB 0.000 19.041 19.000 0.069 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486