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 2g3x_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGSSPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.989 174.990 -0.001 0.000 1.270 10 C CA 0.000 59.025 59.018 0.012 0.000 1.963 10 C CB 0.000 27.763 27.740 0.039 0.000 2.134 11 P HA 0.067 nan 4.420 nan 0.000 0.229 11 P C 0.097 177.322 177.300 -0.126 0.000 1.160 11 P CA 0.637 63.748 63.100 0.018 0.000 0.777 11 P CB 0.492 32.262 31.700 0.118 0.000 0.814 12 L N 0.188 121.227 121.223 -0.307 0.000 2.406 12 L HA 0.483 4.823 4.340 0.001 0.000 0.272 12 L C -0.940 175.788 176.870 -0.235 0.000 0.980 12 L CA -0.784 53.834 54.840 -0.370 0.000 0.831 12 L CB 1.601 43.207 42.059 -0.755 0.000 1.253 12 L HN -0.242 nan 8.230 nan 0.000 0.406 13 M N 4.989 124.481 119.600 -0.181 0.000 2.530 13 M HA 0.692 5.173 4.480 0.001 0.000 0.307 13 M C -1.220 174.972 176.300 -0.179 0.000 1.161 13 M CA -0.957 54.205 55.300 -0.230 0.000 0.903 13 M CB 2.423 34.869 32.600 -0.257 0.000 1.711 13 M HN 0.241 nan 8.290 nan 0.000 0.451 14 V N 1.992 121.792 119.914 -0.190 0.000 2.588 14 V HA 0.546 4.666 4.120 0.001 0.000 0.304 14 V C -0.714 175.311 176.094 -0.114 0.000 1.042 14 V CA -0.752 61.476 62.300 -0.120 0.000 0.877 14 V CB 2.201 33.973 31.823 -0.086 0.000 0.996 14 V HN 0.781 nan 8.190 nan 0.000 0.425 15 K N 3.431 123.787 120.400 -0.072 0.000 2.426 15 K HA 0.780 5.100 4.320 0.001 0.000 0.254 15 K C -1.778 174.806 176.600 -0.027 0.000 0.936 15 K CA -0.458 55.801 56.287 -0.046 0.000 0.801 15 K CB 2.123 34.604 32.500 -0.032 0.000 1.139 15 K HN 0.494 nan 8.250 nan 0.000 0.424 16 V N 5.681 125.577 119.914 -0.029 0.000 2.495 16 V HA 0.496 4.616 4.120 0.001 0.000 0.298 16 V C -0.389 175.699 176.094 -0.009 0.000 1.031 16 V CA -0.889 61.392 62.300 -0.032 0.000 0.871 16 V CB 1.408 33.180 31.823 -0.084 0.000 0.988 16 V HN 0.688 nan 8.190 nan 0.000 0.432 17 L N 2.951 124.187 121.223 0.022 0.000 2.341 17 L HA 0.655 4.996 4.340 0.001 0.000 0.267 17 L C -0.726 176.207 176.870 0.105 0.000 1.009 17 L CA -0.619 54.256 54.840 0.059 0.000 0.819 17 L CB 2.268 44.367 42.059 0.066 0.000 1.323 17 L HN 0.549 nan 8.230 nan 0.000 0.425 18 D N 0.955 121.448 120.400 0.155 0.000 2.392 18 D HA 0.363 5.003 4.640 0.001 0.000 0.228 18 D C 0.407 176.855 176.300 0.246 0.000 1.074 18 D CA -0.313 53.852 54.000 0.274 0.000 0.838 18 D CB 2.225 43.213 40.800 0.313 0.000 1.067 18 D HN 0.612 nan 8.370 nan 0.000 0.511 19 A N 3.283 126.261 122.820 0.265 0.000 2.119 19 A HA 0.005 4.326 4.320 0.001 0.000 0.216 19 A C 1.872 179.541 177.584 0.142 0.000 1.152 19 A CA 0.609 52.747 52.037 0.168 0.000 0.708 19 A CB 0.154 19.234 19.000 0.133 0.000 0.805 19 A HN 0.482 nan 8.150 nan 0.000 0.460 20 V N -0.525 119.514 119.914 0.208 0.000 2.500 20 V HA -0.073 4.048 4.120 0.001 0.000 0.243 20 V C 2.350 178.527 176.094 0.139 0.000 1.039 20 V CA 1.610 63.997 62.300 0.144 0.000 1.053 20 V CB -0.550 31.369 31.823 0.160 0.000 0.695 20 V HN 0.509 nan 8.190 nan 0.000 0.463 21 R N 0.185 120.792 120.500 0.178 0.000 2.254 21 R HA 0.275 4.616 4.340 0.001 0.000 0.195 21 R C 1.409 177.764 176.300 0.091 0.000 0.957 21 R CA 0.650 56.821 56.100 0.117 0.000 1.024 21 R CB 0.212 30.577 30.300 0.109 0.000 0.952 21 R HN 0.525 nan 8.270 nan 0.000 0.484 22 G N 2.100 110.962 108.800 0.102 0.000 2.298 22 G HA2 -0.278 3.682 3.960 0.001 0.000 0.287 22 G HA3 -0.278 3.682 3.960 0.001 0.000 0.287 22 G C -0.132 174.810 174.900 0.070 0.000 1.075 22 G CA 0.508 45.654 45.100 0.077 0.000 0.960 22 G HN 0.470 nan 8.290 nan 0.000 0.502 23 S N -1.891 113.861 115.700 0.086 0.000 2.656 23 S HA 0.882 5.352 4.470 0.001 0.000 0.273 23 S C -3.301 171.348 174.600 0.080 0.000 1.168 23 S CA -1.328 56.915 58.200 0.072 0.000 0.817 23 S CB 2.616 65.856 63.200 0.066 0.000 1.146 23 S HN 0.099 nan 8.310 nan 0.000 0.475 24 P HA 0.473 nan 4.420 nan 0.000 0.274 24 P C -1.194 176.149 177.300 0.071 0.000 1.237 24 P CA -0.331 62.801 63.100 0.054 0.000 0.793 24 P CB 0.455 32.178 31.700 0.038 0.000 0.977 25 A N 3.464 126.307 122.820 0.038 0.000 2.316 25 A HA 0.394 4.715 4.320 0.001 0.000 0.311 25 A C -0.023 177.561 177.584 0.001 0.000 1.339 25 A CA -0.319 51.729 52.037 0.017 0.000 0.960 25 A CB -0.762 18.120 19.000 -0.197 0.000 1.152 25 A HN 0.328 nan 8.150 nan 0.000 0.547 26 I N 1.922 122.536 120.570 0.074 0.000 2.472 26 I HA 0.192 4.362 4.170 0.001 0.000 0.290 26 I C 0.948 177.086 176.117 0.035 0.000 1.016 26 I CA -0.338 60.987 61.300 0.042 0.000 1.348 26 I CB 0.276 38.302 38.000 0.044 0.000 1.417 26 I HN 0.851 nan 8.210 nan 0.000 0.521 27 N N 2.910 121.611 118.700 0.001 0.000 2.740 27 N HA -0.155 4.586 4.740 0.001 0.000 0.248 27 N C -1.130 174.363 175.510 -0.028 0.000 1.062 27 N CA 0.351 53.396 53.050 -0.009 0.000 0.704 27 N CB -0.696 37.794 38.487 0.006 0.000 0.968 27 N HN 0.379 nan 8.380 nan 0.000 0.547 28 V N 0.384 120.255 119.914 -0.072 0.000 2.472 28 V HA 0.750 4.871 4.120 0.001 0.000 0.290 28 V C 0.868 176.907 176.094 -0.092 0.000 1.037 28 V CA -0.517 61.709 62.300 -0.123 0.000 0.908 28 V CB 1.485 33.157 31.823 -0.252 0.000 0.985 28 V HN 0.434 nan 8.190 nan 0.000 0.454 29 A N 4.963 127.745 122.820 -0.064 0.000 2.450 29 A HA 0.614 4.934 4.320 0.001 0.000 0.255 29 A C -0.415 177.158 177.584 -0.018 0.000 1.096 29 A CA -0.131 51.881 52.037 -0.041 0.000 0.778 29 A CB 0.289 19.312 19.000 0.039 0.000 1.031 29 A HN 0.711 nan 8.150 nan 0.000 0.494 30 V N 4.178 124.039 119.914 -0.088 0.000 2.531 30 V HA 0.384 4.504 4.120 0.001 0.000 0.301 30 V C -0.854 175.151 176.094 -0.147 0.000 1.034 30 V CA -0.536 61.740 62.300 -0.041 0.000 0.865 30 V CB 1.576 33.361 31.823 -0.063 0.000 0.995 30 V HN 0.997 nan 8.190 nan 0.000 0.424 31 H N 1.990 121.030 119.070 -0.050 0.000 2.524 31 H HA 0.772 5.328 4.556 0.001 0.000 0.353 31 H C -0.668 174.557 175.328 -0.172 0.000 1.136 31 H CA -0.561 55.383 56.048 -0.173 0.000 1.193 31 H CB 2.115 31.745 29.762 -0.220 0.000 1.558 31 H HN 0.439 nan 8.280 nan 0.000 0.515 32 V N 4.143 123.963 119.914 -0.158 0.000 2.540 32 V HA 0.400 4.521 4.120 0.001 0.000 0.302 32 V C -0.811 175.223 176.094 -0.101 0.000 1.035 32 V CA -0.705 61.616 62.300 0.034 0.000 0.873 32 V CB 0.760 32.719 31.823 0.227 0.000 0.992 32 V HN 0.532 nan 8.190 nan 0.000 0.428 33 F N 2.702 122.799 119.950 0.246 0.000 2.579 33 F HA 0.759 5.287 4.527 0.001 0.000 0.324 33 F C 0.199 176.169 175.800 0.283 0.000 1.058 33 F CA -0.866 57.307 58.000 0.289 0.000 0.944 33 F CB 1.914 41.049 39.000 0.225 0.000 1.245 33 F HN 0.315 nan 8.300 nan 0.000 0.477 34 R N 1.629 122.364 120.500 0.392 0.000 2.561 34 R HA 0.377 4.718 4.340 0.001 0.000 0.297 34 R C -1.073 175.189 176.300 -0.064 0.000 0.969 34 R CA -0.881 55.149 56.100 -0.116 0.000 0.879 34 R CB 1.566 31.618 30.300 -0.414 0.000 1.178 34 R HN 0.704 nan 8.270 nan 0.000 0.445 35 K N 2.535 122.710 120.400 -0.374 0.000 2.368 35 K HA 0.297 4.618 4.320 0.001 0.000 0.282 35 K C -0.661 175.692 176.600 -0.412 0.000 1.035 35 K CA -0.026 55.855 56.287 -0.675 0.000 0.973 35 K CB 1.086 32.998 32.500 -0.979 0.000 0.957 35 K HN 0.659 nan 8.250 nan 0.000 0.474 36 A N 2.998 125.612 122.820 -0.342 0.000 2.248 36 A HA 0.530 4.850 4.320 0.001 0.000 0.316 36 A C 1.018 178.473 177.584 -0.216 0.000 1.101 36 A CA 0.153 52.060 52.037 -0.216 0.000 0.875 36 A CB 0.802 19.719 19.000 -0.137 0.000 1.207 36 A HN 0.903 nan 8.150 nan 0.000 0.504 37 A N 0.089 122.818 122.820 -0.151 0.000 1.948 37 A HA -0.185 4.136 4.320 0.001 0.000 0.220 37 A C 1.197 178.702 177.584 -0.132 0.000 1.177 37 A CA 2.324 54.282 52.037 -0.130 0.000 0.636 37 A CB -0.991 17.954 19.000 -0.092 0.000 0.815 37 A HN 0.919 nan 8.150 nan 0.000 0.449 38 D N -1.888 118.435 120.400 -0.128 0.000 2.323 38 D HA 0.247 4.888 4.640 0.001 0.000 0.239 38 D C -0.236 175.969 176.300 -0.158 0.000 1.129 38 D CA 0.519 54.448 54.000 -0.117 0.000 0.865 38 D CB -0.372 40.375 40.800 -0.088 0.000 0.913 38 D HN 0.428 nan 8.370 nan 0.000 0.517 39 D N -1.593 118.671 120.400 -0.228 0.000 3.076 39 D HA -0.161 4.480 4.640 0.001 0.000 0.218 39 D C -0.598 175.456 176.300 -0.410 0.000 1.156 39 D CA 1.352 55.154 54.000 -0.330 0.000 0.921 39 D CB -1.668 38.991 40.800 -0.236 0.000 1.113 39 D HN 0.297 nan 8.370 nan 0.000 0.418 40 T N -0.517 113.851 114.554 -0.310 0.000 2.909 40 T HA 0.360 4.711 4.350 0.001 0.000 0.289 40 T C 0.175 174.697 174.700 -0.296 0.000 1.005 40 T CA -0.239 61.722 62.100 -0.231 0.000 1.084 40 T CB 0.615 69.427 68.868 -0.093 0.000 0.975 40 T HN 0.098 nan 8.240 nan 0.000 0.509 41 W N 2.336 123.591 121.300 -0.075 0.000 2.342 41 W HA 0.372 5.032 4.660 0.000 0.000 0.310 41 W C 0.696 177.273 176.519 0.096 0.000 1.128 41 W CA -0.548 56.765 57.345 -0.053 0.000 1.322 41 W CB 0.381 29.688 29.460 -0.255 0.000 1.251 41 W HN 0.606 nan 8.180 nan 0.000 0.439 42 E N 5.020 125.442 120.200 0.370 0.000 2.197 42 E HA 0.312 4.662 4.350 0.001 0.000 0.281 42 E C -2.191 174.680 176.600 0.452 0.000 0.995 42 E CA -2.437 54.163 56.400 0.333 0.000 0.808 42 E CB 1.268 31.074 29.700 0.177 0.000 1.093 42 E HN 0.002 nan 8.360 nan 0.000 0.394 43 P HA -0.034 nan 4.420 nan 0.000 0.265 43 P C -0.962 176.450 177.300 0.187 0.000 1.193 43 P CA 0.420 63.611 63.100 0.151 0.000 0.765 43 P CB 0.351 32.106 31.700 0.092 0.000 0.823 44 F N 3.177 123.106 119.950 -0.036 0.000 2.531 44 F HA 0.595 5.122 4.527 0.001 0.000 0.273 44 F C 0.061 175.861 175.800 -0.001 0.000 0.960 44 F CA 0.559 58.589 58.000 0.050 0.000 1.207 44 F CB 0.371 39.481 39.000 0.183 0.000 1.012 44 F HN 0.377 nan 8.300 nan 0.000 0.738 45 A N -0.306 122.478 122.820 -0.059 0.000 2.597 45 A HA 0.671 4.992 4.320 0.001 0.000 0.292 45 A C -1.065 176.425 177.584 -0.156 0.000 1.057 45 A CA 0.101 52.035 52.037 -0.172 0.000 0.674 45 A CB 0.610 19.500 19.000 -0.183 0.000 1.278 45 A HN 0.608 nan 8.150 nan 0.000 0.416 46 S N -0.811 114.771 115.700 -0.196 0.000 2.636 46 S HA 0.975 5.445 4.470 0.001 0.000 0.266 46 S C -0.196 174.270 174.600 -0.223 0.000 1.147 46 S CA 0.092 58.127 58.200 -0.275 0.000 0.815 46 S CB 0.911 63.820 63.200 -0.485 0.000 1.119 46 S HN 2.764 nan 8.310 nan 0.000 0.470 47 G N 0.107 108.763 108.800 -0.240 0.000 2.321 47 G HA2 0.516 4.477 3.960 0.001 0.000 0.296 47 G HA3 0.516 4.477 3.960 0.001 0.000 0.296 47 G C -2.397 172.418 174.900 -0.142 0.000 1.287 47 G CA -0.905 44.099 45.100 -0.161 0.000 0.846 47 G HN 0.703 nan 8.290 nan 0.000 0.508 48 K N 0.787 121.131 120.400 -0.094 0.000 2.324 48 K HA 0.578 4.898 4.320 0.001 0.000 0.253 48 K C 0.205 176.773 176.600 -0.053 0.000 0.932 48 K CA -0.559 55.685 56.287 -0.073 0.000 0.799 48 K CB 1.903 34.370 32.500 -0.055 0.000 1.154 48 K HN 0.828 nan 8.250 nan 0.000 0.425 49 T N -0.454 114.067 114.554 -0.053 0.000 2.937 49 T HA 0.027 4.377 4.350 0.001 0.000 0.316 49 T C 0.830 175.522 174.700 -0.014 0.000 1.079 49 T CA -0.614 61.465 62.100 -0.035 0.000 1.131 49 T CB 0.707 69.547 68.868 -0.047 0.000 1.000 49 T HN 0.569 nan 8.240 nan 0.000 0.549 50 S N 1.647 117.351 115.700 0.007 0.000 2.632 50 S HA 0.224 4.695 4.470 0.001 0.000 0.267 50 S C 1.048 175.656 174.600 0.013 0.000 1.193 50 S CA -0.851 57.356 58.200 0.012 0.000 1.003 50 S CB 0.303 63.520 63.200 0.029 0.000 1.073 50 S HN 0.783 nan 8.310 nan 0.000 0.553 51 E N 0.519 120.726 120.200 0.011 0.000 2.409 51 E HA -0.070 4.280 4.350 0.001 0.000 0.198 51 E C 1.344 177.955 176.600 0.019 0.000 1.024 51 E CA 1.057 57.465 56.400 0.013 0.000 0.861 51 E CB -0.180 29.524 29.700 0.007 0.000 0.788 51 E HN 0.736 nan 8.360 nan 0.000 0.521 52 S N -1.186 114.529 115.700 0.025 0.000 2.557 52 S HA 0.269 4.740 4.470 0.001 0.000 0.223 52 S C 1.402 176.023 174.600 0.034 0.000 0.969 52 S CA 0.137 58.356 58.200 0.032 0.000 0.927 52 S CB 0.732 63.956 63.200 0.039 0.000 0.806 52 S HN 0.273 nan 8.310 nan 0.000 0.489 53 G N 0.859 109.673 108.800 0.025 0.000 2.153 53 G HA2 -0.242 3.719 3.960 0.001 0.000 0.252 53 G HA3 -0.242 3.719 3.960 0.001 0.000 0.252 53 G C -0.273 174.629 174.900 0.002 0.000 0.994 53 G CA 0.369 45.474 45.100 0.008 0.000 0.698 53 G HN 0.632 nan 8.290 nan 0.000 0.521 54 E N -1.204 119.015 120.200 0.031 0.000 2.249 54 E HA 0.734 5.085 4.350 0.001 0.000 0.263 54 E C -0.882 175.732 176.600 0.024 0.000 0.950 54 E CA -1.143 55.270 56.400 0.021 0.000 0.827 54 E CB 2.100 31.880 29.700 0.133 0.000 1.220 54 E HN 0.177 nan 8.360 nan 0.000 0.411 55 L N 2.235 123.409 121.223 -0.081 0.000 2.457 55 L HA 0.337 4.677 4.340 0.001 0.000 0.266 55 L C -1.607 175.166 176.870 -0.163 0.000 0.979 55 L CA -0.254 54.549 54.840 -0.061 0.000 0.857 55 L CB 0.580 42.588 42.059 -0.086 0.000 1.213 55 L HN 0.531 nan 8.230 nan 0.000 0.418 56 H N 2.542 121.581 119.070 -0.052 0.000 2.595 56 H HA 0.742 5.298 4.556 0.001 0.000 0.346 56 H C 0.951 176.244 175.328 -0.059 0.000 1.181 56 H CA -0.038 55.979 56.048 -0.052 0.000 1.242 56 H CB 1.713 31.451 29.762 -0.040 0.000 1.652 56 H HN 0.717 nan 8.280 nan 0.000 0.548 57 G N 0.378 109.218 108.800 0.066 0.000 2.153 57 G HA2 -0.297 3.664 3.960 0.001 0.000 0.252 57 G HA3 -0.297 3.664 3.960 0.001 0.000 0.252 57 G C 0.971 175.842 174.900 -0.048 0.000 0.994 57 G CA 0.620 45.723 45.100 0.004 0.000 0.698 57 G HN 0.552 nan 8.290 nan 0.000 0.521 58 L N -1.108 120.070 121.223 -0.075 0.000 2.046 58 L HA 0.114 4.455 4.340 0.001 0.000 0.208 58 L C 1.822 178.615 176.870 -0.128 0.000 1.077 58 L CA 2.192 56.969 54.840 -0.105 0.000 0.747 58 L CB -0.126 41.866 42.059 -0.112 0.000 0.896 58 L HN 0.517 nan 8.230 nan 0.000 0.432 59 T N -2.569 111.917 114.554 -0.113 0.000 2.681 59 T HA 0.418 4.768 4.350 0.001 0.000 0.296 59 T C -0.855 173.823 174.700 -0.037 0.000 1.157 59 T CA -0.134 61.910 62.100 -0.093 0.000 1.025 59 T CB 1.676 70.538 68.868 -0.009 0.000 1.441 59 T HN 0.189 nan 8.240 nan 0.000 0.504 60 T N -1.217 113.353 114.554 0.026 0.000 2.930 60 T HA 0.475 4.825 4.350 0.001 0.000 0.290 60 T C 1.198 175.975 174.700 0.128 0.000 1.052 60 T CA -0.092 62.040 62.100 0.054 0.000 1.017 60 T CB 1.674 70.567 68.868 0.041 0.000 1.137 60 T HN 0.807 nan 8.240 nan 0.000 0.511 61 E N 0.805 121.076 120.200 0.117 0.000 2.118 61 E HA -0.237 4.113 4.350 0.001 0.000 0.195 61 E C 1.464 178.161 176.600 0.161 0.000 0.992 61 E CA 1.428 57.922 56.400 0.156 0.000 0.804 61 E CB -0.331 29.437 29.700 0.115 0.000 0.741 61 E HN 0.822 nan 8.360 nan 0.000 0.458 62 E N 0.769 121.042 120.200 0.122 0.000 2.150 62 E HA -0.184 4.167 4.350 0.001 0.000 0.193 62 E C 2.048 178.735 176.600 0.146 0.000 0.985 62 E CA 1.139 57.605 56.400 0.110 0.000 0.814 62 E CB 0.001 29.747 29.700 0.076 0.000 0.752 62 E HN 0.448 nan 8.360 nan 0.000 0.466 63 E N 0.127 120.439 120.200 0.187 0.000 2.250 63 E HA -0.090 4.261 4.350 0.001 0.000 0.192 63 E C 0.165 177.053 176.600 0.480 0.000 0.986 63 E CA -0.048 56.511 56.400 0.265 0.000 0.849 63 E CB 0.168 29.972 29.700 0.173 0.000 0.797 63 E HN 0.036 nan 8.360 nan 0.000 0.482 64 F N 3.489 123.589 119.950 0.249 0.000 2.652 64 F HA 0.151 4.678 4.527 0.001 0.000 0.352 64 F C -0.015 175.839 175.800 0.089 0.000 1.259 64 F CA -1.040 57.069 58.000 0.182 0.000 1.249 64 F CB -0.281 38.749 39.000 0.050 0.000 1.628 64 F HN -0.197 nan 8.300 nan 0.000 0.654 65 V N 0.797 120.708 119.914 -0.004 0.000 3.295 65 V HA 0.395 4.515 4.120 0.001 0.000 0.308 65 V C 0.481 176.449 176.094 -0.209 0.000 1.068 65 V CA -1.164 61.083 62.300 -0.089 0.000 1.062 65 V CB 0.654 32.480 31.823 0.006 0.000 1.162 65 V HN 0.440 nan 8.190 nan 0.000 0.456 66 E N 0.678 120.791 120.200 -0.145 0.000 2.436 66 E HA 0.480 4.830 4.350 0.001 0.000 0.262 66 E C 0.354 176.886 176.600 -0.113 0.000 1.063 66 E CA 0.934 57.260 56.400 -0.124 0.000 0.944 66 E CB 0.602 30.262 29.700 -0.067 0.000 0.950 66 E HN 1.245 nan 8.360 nan 0.000 0.444 67 G N 0.947 109.682 108.800 -0.109 0.000 2.359 67 G HA2 0.132 4.093 3.960 0.001 0.000 0.293 67 G HA3 0.132 4.093 3.960 0.001 0.000 0.293 67 G C -1.372 173.370 174.900 -0.263 0.000 1.300 67 G CA -1.089 43.867 45.100 -0.239 0.000 0.888 67 G HN 0.389 nan 8.290 nan 0.000 0.541 68 I N 0.874 121.213 120.570 -0.384 0.000 2.336 68 I HA 0.495 4.666 4.170 0.001 0.000 0.292 68 I C -0.724 175.159 176.117 -0.391 0.000 0.991 68 I CA -0.587 60.551 61.300 -0.270 0.000 1.227 68 I CB 1.128 39.028 38.000 -0.168 0.000 1.366 68 I HN 0.407 nan 8.210 nan 0.000 0.466 69 Y N 4.809 124.898 120.300 -0.350 0.000 2.562 69 Y HA 0.544 5.095 4.550 0.001 0.000 0.343 69 Y C -0.084 175.693 175.900 -0.205 0.000 1.025 69 Y CA -0.929 56.994 58.100 -0.294 0.000 1.082 69 Y CB 1.895 39.959 38.460 -0.660 0.000 1.264 69 Y HN 0.382 nan 8.280 nan 0.000 0.478 70 K N 1.260 121.716 120.400 0.094 0.000 2.471 70 K HA 0.706 5.027 4.320 0.001 0.000 0.252 70 K C -2.178 174.522 176.600 0.166 0.000 0.938 70 K CA -0.593 55.653 56.287 -0.070 0.000 0.796 70 K CB 1.469 33.507 32.500 -0.771 0.000 1.161 70 K HN 0.513 nan 8.250 nan 0.000 0.425 71 V N 4.266 124.304 119.914 0.207 0.000 2.347 71 V HA 0.294 4.414 4.120 0.001 0.000 0.280 71 V C -0.566 175.606 176.094 0.130 0.000 1.021 71 V CA -0.611 61.813 62.300 0.205 0.000 0.847 71 V CB 1.206 33.162 31.823 0.221 0.000 0.990 71 V HN 0.805 nan 8.190 nan 0.000 0.444 72 E N 4.535 124.834 120.200 0.164 0.000 2.171 72 E HA 0.562 4.912 4.350 0.001 0.000 0.271 72 E C -1.335 175.332 176.600 0.112 0.000 0.916 72 E CA -0.833 55.637 56.400 0.117 0.000 0.774 72 E CB 2.511 32.311 29.700 0.167 0.000 1.128 72 E HN 0.442 nan 8.360 nan 0.000 0.403 73 I N 2.881 123.472 120.570 0.034 0.000 2.355 73 I HA 0.138 4.309 4.170 0.001 0.000 0.288 73 I C -0.677 175.447 176.117 0.012 0.000 0.999 73 I CA -0.515 60.779 61.300 -0.008 0.000 1.163 73 I CB 1.222 39.154 38.000 -0.114 0.000 1.316 73 I HN 0.274 nan 8.210 nan 0.000 0.454 74 D N 5.222 125.651 120.400 0.047 0.000 2.472 74 D HA 0.227 4.867 4.640 0.001 0.000 0.234 74 D C 0.143 176.396 176.300 -0.079 0.000 1.088 74 D CA -0.211 53.813 54.000 0.041 0.000 0.882 74 D CB 1.127 42.022 40.800 0.158 0.000 1.037 74 D HN 0.525 nan 8.370 nan 0.000 0.520 75 T N -0.659 113.775 114.554 -0.201 0.000 2.889 75 T HA 0.544 4.894 4.350 0.001 0.000 0.291 75 T C 0.098 174.733 174.700 -0.108 0.000 0.995 75 T CA -0.836 61.133 62.100 -0.218 0.000 1.092 75 T CB 1.248 69.897 68.868 -0.365 0.000 0.954 75 T HN 0.314 nan 8.240 nan 0.000 0.506 76 K N 0.930 121.305 120.400 -0.042 0.000 2.578 76 K HA 0.558 4.879 4.320 0.001 0.000 0.250 76 K C -0.293 176.321 176.600 0.023 0.000 0.955 76 K CA -1.103 55.187 56.287 0.004 0.000 0.825 76 K CB 1.340 33.847 32.500 0.012 0.000 1.151 76 K HN 0.537 nan 8.250 nan 0.000 0.432 77 S N 1.223 116.947 115.700 0.040 0.000 3.641 77 S HA -0.236 4.234 4.470 0.001 0.000 0.346 77 S C 0.226 174.814 174.600 -0.021 0.000 1.074 77 S CA 1.110 59.329 58.200 0.032 0.000 1.026 77 S CB -1.837 61.375 63.200 0.021 0.000 0.908 77 S HN 0.792 nan 8.310 nan 0.000 0.479 78 Y N -0.358 119.811 120.300 -0.218 0.000 2.314 78 Y HA 0.115 4.665 4.550 0.001 0.000 0.294 78 Y C 1.618 177.272 175.900 -0.410 0.000 1.119 78 Y CA 1.339 59.192 58.100 -0.412 0.000 1.179 78 Y CB -0.138 37.899 38.460 -0.705 0.000 1.025 78 Y HN 0.503 nan 8.280 nan 0.000 0.541 79 W N 0.675 121.965 121.300 -0.017 0.000 2.494 79 W HA 0.056 4.716 4.660 0.001 0.000 0.286 79 W C 0.789 177.256 176.519 -0.087 0.000 1.218 79 W CA 0.502 57.804 57.345 -0.070 0.000 1.313 79 W CB -0.097 29.371 29.460 0.014 0.000 1.105 79 W HN -0.295 nan 8.180 nan 0.000 0.561 80 K N 0.131 120.617 120.400 0.143 0.000 3.100 80 K HA -0.151 4.170 4.320 0.001 0.000 0.261 80 K C -0.160 176.492 176.600 0.086 0.000 0.920 80 K CA 0.457 56.791 56.287 0.077 0.000 0.683 80 K CB -1.865 30.639 32.500 0.006 0.000 1.349 80 K HN 0.255 nan 8.250 nan 0.000 0.473 81 A N -0.186 122.706 122.820 0.121 0.000 2.524 81 A HA 0.623 4.944 4.320 0.001 0.000 0.289 81 A C -0.345 177.277 177.584 0.065 0.000 1.248 81 A CA -0.894 51.192 52.037 0.082 0.000 0.712 81 A CB 0.750 19.800 19.000 0.084 0.000 1.312 81 A HN 0.090 nan 8.150 nan 0.000 0.441 82 L N -0.087 121.161 121.223 0.041 0.000 2.477 82 L HA 0.370 4.711 4.340 0.001 0.000 0.289 82 L C 0.898 177.792 176.870 0.041 0.000 1.279 82 L CA 2.346 57.207 54.840 0.035 0.000 0.825 82 L CB 0.389 42.461 42.059 0.021 0.000 1.085 82 L HN 1.515 nan 8.230 nan 0.000 0.548 83 G N 1.181 110.012 108.800 0.052 0.000 3.373 83 G HA2 -0.009 3.952 3.960 0.001 0.000 0.235 83 G HA3 -0.009 3.952 3.960 0.001 0.000 0.235 83 G C -0.340 174.619 174.900 0.098 0.000 3.905 83 G CA -0.366 44.786 45.100 0.087 0.000 0.462 83 G HN 0.613 nan 8.290 nan 0.000 0.298 84 S N 0.800 116.553 115.700 0.088 0.000 2.546 84 S HA 0.424 4.895 4.470 0.001 0.000 0.290 84 S C 1.289 175.967 174.600 0.129 0.000 1.290 84 S CA 0.954 59.201 58.200 0.078 0.000 1.069 84 S CB 0.839 64.065 63.200 0.043 0.000 0.846 84 S HN 1.582 nan 8.310 nan 0.000 0.495 85 S N 2.561 118.331 115.700 0.118 0.000 3.766 85 S HA -0.084 4.387 4.470 0.001 0.000 0.416 85 S C -2.090 172.619 174.600 0.181 0.000 0.902 85 S CA -0.149 58.145 58.200 0.157 0.000 1.283 85 S CB -1.418 61.886 63.200 0.174 0.000 0.891 85 S HN 0.723 nan 8.310 nan 0.000 0.556 86 P HA 0.024 nan 4.420 nan 0.000 0.260 86 P C 0.695 177.841 177.300 -0.256 0.000 1.185 86 P CA -0.121 62.852 63.100 -0.211 0.000 0.763 86 P CB 0.299 31.773 31.700 -0.377 0.000 0.776 87 F N 3.768 123.403 119.950 -0.526 0.000 2.206 87 F HA -0.106 4.421 4.527 0.001 0.000 0.298 87 F C 1.446 177.157 175.800 -0.148 0.000 1.090 87 F CA 1.127 58.917 58.000 -0.349 0.000 1.323 87 F CB -0.658 37.971 39.000 -0.619 0.000 1.028 87 F HN 0.448 nan 8.300 nan 0.000 0.492 88 H N 0.634 119.703 119.070 -0.002 0.000 2.677 88 H HA -0.212 4.345 4.556 0.001 0.000 0.321 88 H C 0.596 175.843 175.328 -0.135 0.000 1.171 88 H CA 0.765 56.786 56.048 -0.046 0.000 1.139 88 H CB -2.054 27.694 29.762 -0.024 0.000 1.515 88 H HN 0.477 nan 8.280 nan 0.000 0.423 89 E N 1.173 121.371 120.200 -0.003 0.000 2.392 89 E HA 0.070 4.421 4.350 0.001 0.000 0.264 89 E C -0.242 176.274 176.600 -0.141 0.000 1.024 89 E CA -0.075 56.328 56.400 0.004 0.000 0.903 89 E CB 0.625 30.490 29.700 0.274 0.000 0.963 89 E HN 0.368 nan 8.360 nan 0.000 0.432 90 H N 1.818 120.860 119.070 -0.046 0.000 2.658 90 H HA 0.330 4.886 4.556 0.001 0.000 0.337 90 H C -0.703 174.498 175.328 -0.213 0.000 1.009 90 H CA -0.692 55.292 56.048 -0.106 0.000 1.231 90 H CB 1.699 31.401 29.762 -0.098 0.000 1.508 90 H HN 0.602 nan 8.280 nan 0.000 0.517 91 A N 3.535 126.155 122.820 -0.332 0.000 2.401 91 A HA 0.265 4.585 4.320 0.001 0.000 0.259 91 A C 0.109 177.522 177.584 -0.284 0.000 1.103 91 A CA -0.291 51.243 52.037 -0.839 0.000 0.789 91 A CB 0.399 18.772 19.000 -1.046 0.000 1.035 91 A HN 0.654 nan 8.150 nan 0.000 0.491 92 E N 2.449 122.589 120.200 -0.101 0.000 2.373 92 E HA 0.324 4.675 4.350 0.001 0.000 0.251 92 E C -1.508 175.165 176.600 0.122 0.000 0.923 92 E CA -0.404 55.999 56.400 0.005 0.000 0.798 92 E CB 1.597 31.290 29.700 -0.012 0.000 1.303 92 E HN 0.285 nan 8.360 nan 0.000 0.412 93 V N 2.999 122.995 119.914 0.137 0.000 2.311 93 V HA 0.259 4.379 4.120 0.001 0.000 0.275 93 V C 0.147 176.413 176.094 0.286 0.000 1.022 93 V CA -0.776 61.667 62.300 0.238 0.000 0.830 93 V CB 1.327 33.299 31.823 0.250 0.000 1.012 93 V HN 0.334 nan 8.190 nan 0.000 0.452 94 V N 6.981 127.048 119.914 0.256 0.000 2.398 94 V HA 0.679 4.799 4.120 0.001 0.000 0.286 94 V C -0.304 176.008 176.094 0.363 0.000 1.026 94 V CA -0.420 62.023 62.300 0.239 0.000 0.868 94 V CB 0.979 32.901 31.823 0.166 0.000 0.982 94 V HN 0.795 nan 8.190 nan 0.000 0.443 95 F N 1.427 121.500 119.950 0.204 0.000 2.685 95 F HA 0.814 5.342 4.527 0.001 0.000 0.315 95 F C -0.433 175.494 175.800 0.211 0.000 1.126 95 F CA -0.966 57.149 58.000 0.193 0.000 0.950 95 F CB 1.638 40.754 39.000 0.193 0.000 1.360 95 F HN 0.203 nan 8.300 nan 0.000 0.469 96 T N 1.934 116.664 114.554 0.294 0.000 2.771 96 T HA 0.699 5.050 4.350 0.001 0.000 0.281 96 T C -0.226 174.651 174.700 0.296 0.000 0.982 96 T CA -0.339 61.856 62.100 0.158 0.000 0.978 96 T CB 1.128 70.067 68.868 0.118 0.000 0.930 96 T HN 0.912 nan 8.240 nan 0.000 0.447 97 A N 3.819 126.726 122.820 0.146 0.000 2.362 97 A HA 0.552 4.872 4.320 0.001 0.000 0.276 97 A C 0.246 177.880 177.584 0.083 0.000 1.153 97 A CA -0.485 51.581 52.037 0.047 0.000 0.813 97 A CB -0.149 18.553 19.000 -0.495 0.000 1.081 97 A HN 0.745 nan 8.150 nan 0.000 0.507 98 N N 1.597 120.433 118.700 0.226 0.000 2.399 98 N HA 0.305 5.046 4.740 0.001 0.000 0.280 98 N C -0.300 175.303 175.510 0.155 0.000 1.008 98 N CA -0.551 52.590 53.050 0.151 0.000 0.894 98 N CB 1.579 40.155 38.487 0.149 0.000 1.273 98 N HN 0.429 nan 8.380 nan 0.000 0.486 99 D N 0.695 121.146 120.400 0.085 0.000 2.312 99 D HA -0.093 4.547 4.640 0.001 0.000 0.211 99 D C 1.126 177.467 176.300 0.069 0.000 0.964 99 D CA 0.889 54.937 54.000 0.079 0.000 0.877 99 D CB 0.040 40.867 40.800 0.045 0.000 0.924 99 D HN 0.658 nan 8.370 nan 0.000 0.515 100 S N -0.904 114.831 115.700 0.059 0.000 2.607 100 S HA 0.220 4.691 4.470 0.001 0.000 0.224 100 S C 1.026 175.648 174.600 0.036 0.000 0.969 100 S CA -0.010 58.215 58.200 0.042 0.000 0.927 100 S CB 0.291 63.511 63.200 0.035 0.000 0.772 100 S HN 0.139 nan 8.310 nan 0.000 0.533 101 G N 0.864 109.691 108.800 0.044 0.000 3.108 101 G HA2 0.652 4.613 3.960 0.001 0.000 0.268 101 G HA3 0.652 4.613 3.960 0.001 0.000 0.268 101 G C -3.208 171.687 174.900 -0.009 0.000 1.361 101 G CA -2.257 42.848 45.100 0.008 0.000 1.047 101 G HN 0.098 nan 8.290 nan 0.000 0.540 102 P HA 0.099 nan 4.420 nan 0.000 0.269 102 P C 0.222 177.487 177.300 -0.058 0.000 1.205 102 P CA 0.086 63.140 63.100 -0.076 0.000 0.780 102 P CB 0.660 32.281 31.700 -0.133 0.000 0.858 103 R N 0.623 121.137 120.500 0.023 0.000 2.189 103 R HA 0.130 4.471 4.340 0.001 0.000 0.203 103 R C 0.460 176.902 176.300 0.237 0.000 1.012 103 R CA 0.874 57.067 56.100 0.156 0.000 1.015 103 R CB -0.059 30.322 30.300 0.134 0.000 0.938 103 R HN 0.315 nan 8.270 nan 0.000 0.472 104 R N 0.801 121.352 120.500 0.086 0.000 2.265 104 R HA 0.249 4.590 4.340 0.001 0.000 0.319 104 R C -0.984 175.340 176.300 0.040 0.000 1.006 104 R CA -0.498 55.674 56.100 0.120 0.000 0.880 104 R CB 0.743 31.070 30.300 0.046 0.000 1.077 104 R HN 0.017 nan 8.270 nan 0.000 0.454 105 Y N 0.272 120.565 120.300 -0.012 0.000 2.352 105 Y HA 0.322 4.873 4.550 0.001 0.000 0.339 105 Y C 0.473 176.300 175.900 -0.121 0.000 0.992 105 Y CA -0.494 57.570 58.100 -0.061 0.000 1.100 105 Y CB 2.126 40.562 38.460 -0.040 0.000 1.192 105 Y HN 0.324 nan 8.280 nan 0.000 0.458 106 T N 5.302 119.856 114.554 0.001 0.000 2.815 106 T HA 0.481 4.832 4.350 0.001 0.000 0.289 106 T C -0.642 174.016 174.700 -0.071 0.000 1.000 106 T CA -0.509 61.561 62.100 -0.050 0.000 0.958 106 T CB 0.431 69.268 68.868 -0.052 0.000 0.944 106 T HN 0.249 nan 8.240 nan 0.000 0.442 107 I N 3.474 123.992 120.570 -0.086 0.000 2.307 107 I HA 0.544 4.715 4.170 0.001 0.000 0.289 107 I C 0.477 176.569 176.117 -0.042 0.000 1.021 107 I CA -0.883 60.366 61.300 -0.084 0.000 1.224 107 I CB 0.538 38.481 38.000 -0.096 0.000 1.376 107 I HN 0.648 nan 8.210 nan 0.000 0.470 108 A N 5.726 128.535 122.820 -0.018 0.000 2.324 108 A HA 0.911 5.231 4.320 0.001 0.000 0.330 108 A C -0.274 177.336 177.584 0.043 0.000 1.165 108 A CA -0.479 51.560 52.037 0.004 0.000 0.813 108 A CB 1.288 20.291 19.000 0.005 0.000 1.197 108 A HN 0.801 nan 8.150 nan 0.000 0.484 109 A N 1.568 124.419 122.820 0.051 0.000 2.374 109 A HA 0.661 4.981 4.320 0.001 0.000 0.305 109 A C -1.326 176.318 177.584 0.101 0.000 1.053 109 A CA -0.406 51.693 52.037 0.102 0.000 0.726 109 A CB 1.165 20.206 19.000 0.069 0.000 1.229 109 A HN 1.506 nan 8.150 nan 0.000 0.431 110 L N 3.364 124.680 121.223 0.155 0.000 2.319 110 L HA 0.678 5.019 4.340 0.001 0.000 0.281 110 L C -1.220 175.780 176.870 0.216 0.000 1.005 110 L CA -0.210 54.721 54.840 0.150 0.000 0.828 110 L CB 0.883 43.015 42.059 0.122 0.000 1.227 110 L HN 0.627 nan 8.230 nan 0.000 0.415 111 L N 4.143 125.505 121.223 0.232 0.000 2.325 111 L HA 0.738 5.078 4.340 0.001 0.000 0.278 111 L C 0.018 177.158 176.870 0.450 0.000 1.023 111 L CA -0.391 54.656 54.840 0.345 0.000 0.811 111 L CB 1.722 43.962 42.059 0.302 0.000 1.249 111 L HN 0.617 nan 8.230 nan 0.000 0.431 112 S N 1.211 117.102 115.700 0.319 0.000 2.618 112 S HA 0.425 4.895 4.470 0.001 0.000 0.277 112 S C -2.135 172.297 174.600 -0.279 0.000 1.138 112 S CA -0.856 57.297 58.200 -0.079 0.000 0.844 112 S CB 2.408 65.581 63.200 -0.046 0.000 1.127 112 S HN 0.337 nan 8.310 nan 0.000 0.474 113 P HA -0.063 nan 4.420 nan 0.000 0.216 113 P C 0.067 177.098 177.300 -0.448 0.000 1.153 113 P CA 1.508 64.128 63.100 -0.799 0.000 0.858 113 P CB 0.047 31.276 31.700 -0.785 0.000 0.789 114 Y N -2.206 117.947 120.300 -0.245 0.000 2.660 114 Y HA 0.461 5.011 4.550 0.001 0.000 0.254 114 Y C 0.774 176.563 175.900 -0.185 0.000 1.176 114 Y CA -0.137 57.746 58.100 -0.361 0.000 1.195 114 Y CB 0.620 38.765 38.460 -0.525 0.000 1.190 114 Y HN -0.154 nan 8.280 nan 0.000 0.535 115 S N -0.011 115.749 115.700 0.099 0.000 2.565 115 S HA 0.662 5.133 4.470 0.001 0.000 0.269 115 S C -1.939 172.818 174.600 0.262 0.000 1.153 115 S CA -0.532 57.754 58.200 0.142 0.000 0.835 115 S CB 1.136 64.365 63.200 0.048 0.000 1.122 115 S HN 0.207 nan 8.310 nan 0.000 0.462 116 Y N 0.176 120.535 120.300 0.098 0.000 2.592 116 Y HA 0.775 5.325 4.550 0.001 0.000 0.334 116 Y C -1.046 174.900 175.900 0.076 0.000 1.136 116 Y CA -0.611 57.549 58.100 0.099 0.000 1.042 116 Y CB 0.987 39.517 38.460 0.117 0.000 1.325 116 Y HN 0.749 nan 8.280 nan 0.000 0.457 117 S N 1.614 117.379 115.700 0.109 0.000 2.548 117 S HA 0.831 5.301 4.470 0.001 0.000 0.286 117 S C -1.074 173.609 174.600 0.137 0.000 1.098 117 S CA -0.563 57.625 58.200 -0.020 0.000 0.930 117 S CB 1.993 65.199 63.200 0.010 0.000 1.070 117 S HN 1.096 nan 8.310 nan 0.000 0.480 118 T N 1.058 115.657 114.554 0.076 0.000 2.916 118 T HA 0.750 5.101 4.350 0.001 0.000 0.305 118 T C -1.340 173.395 174.700 0.058 0.000 1.119 118 T CA -0.219 61.959 62.100 0.131 0.000 1.008 118 T CB 1.754 70.768 68.868 0.244 0.000 1.129 118 T HN 0.830 nan 8.240 nan 0.000 0.480 119 T N 2.376 116.953 114.554 0.039 0.000 2.903 119 T HA 0.783 5.133 4.350 0.001 0.000 0.299 119 T C -1.050 173.640 174.700 -0.016 0.000 1.093 119 T CA -0.693 61.412 62.100 0.009 0.000 1.002 119 T CB 1.663 70.534 68.868 0.004 0.000 1.127 119 T HN 0.881 nan 8.240 nan 0.000 0.488 120 A N 1.735 124.534 122.820 -0.035 0.000 2.303 120 A HA 0.754 5.074 4.320 0.001 0.000 0.320 120 A C -0.722 176.820 177.584 -0.070 0.000 1.192 120 A CA -0.630 51.363 52.037 -0.072 0.000 0.821 120 A CB 0.787 19.731 19.000 -0.094 0.000 1.188 120 A HN 0.666 nan 8.150 nan 0.000 0.492 121 V N 3.810 123.677 119.914 -0.079 0.000 2.326 121 V HA 0.349 4.470 4.120 0.001 0.000 0.281 121 V C -0.407 175.611 176.094 -0.126 0.000 1.015 121 V CA -0.464 61.787 62.300 -0.080 0.000 0.823 121 V CB 1.210 33.000 31.823 -0.054 0.000 1.009 121 V HN 0.619 nan 8.190 nan 0.000 0.436 122 V N 5.003 124.814 119.914 -0.172 0.000 2.347 122 V HA 0.734 4.854 4.120 0.001 0.000 0.280 122 V C 0.413 176.397 176.094 -0.183 0.000 1.021 122 V CA -0.137 61.992 62.300 -0.284 0.000 0.847 122 V CB 1.444 33.023 31.823 -0.408 0.000 0.990 122 V HN 1.014 nan 8.190 nan 0.000 0.444 123 T N 1.454 115.919 114.554 -0.150 0.000 2.804 123 T HA 0.596 4.947 4.350 0.001 0.000 0.290 123 T C -0.642 174.025 174.700 -0.055 0.000 1.099 123 T CA -0.933 61.118 62.100 -0.083 0.000 1.011 123 T CB 2.357 71.195 68.868 -0.050 0.000 1.291 123 T HN 0.395 nan 8.240 nan 0.000 0.523 124 N N 0.000 118.683 118.700 -0.028 0.000 1.763 124 N HA 0.000 4.740 4.740 0.001 0.000 0.220 124 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 124 N CB 0.000 38.486 38.487 -0.003 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667