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 3djz_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGEPHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE 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 0.000 174.947 174.990 -0.072 0.000 1.270 10 C CA 0.000 58.973 59.018 -0.075 0.000 1.963 10 C CB 0.000 27.672 27.740 -0.114 0.000 2.134 11 P HA 0.140 nan 4.420 nan 0.000 0.240 11 P C -0.090 177.103 177.300 -0.180 0.000 1.190 11 P CA 0.529 63.610 63.100 -0.032 0.000 0.781 11 P CB 0.460 32.230 31.700 0.117 0.000 0.931 12 L N 0.070 121.060 121.223 -0.389 0.000 2.372 12 L HA 0.515 4.855 4.340 0.000 0.000 0.274 12 L C -0.868 175.880 176.870 -0.204 0.000 0.988 12 L CA -0.721 53.884 54.840 -0.391 0.000 0.833 12 L CB 1.356 42.967 42.059 -0.748 0.000 1.236 12 L HN -0.250 nan 8.230 nan 0.000 0.410 13 M N 4.257 123.789 119.600 -0.113 0.000 2.602 13 M HA 0.696 5.177 4.480 0.000 0.000 0.312 13 M C -1.183 175.077 176.300 -0.067 0.000 1.181 13 M CA -0.897 54.352 55.300 -0.084 0.000 0.910 13 M CB 2.484 35.048 32.600 -0.061 0.000 1.723 13 M HN 0.266 nan 8.290 nan 0.000 0.459 14 V N 1.737 121.614 119.914 -0.061 0.000 2.656 14 V HA 0.547 4.668 4.120 0.000 0.000 0.307 14 V C -0.818 175.244 176.094 -0.054 0.000 1.051 14 V CA -0.798 61.471 62.300 -0.052 0.000 0.893 14 V CB 2.208 34.002 31.823 -0.049 0.000 0.999 14 V HN 0.736 nan 8.190 nan 0.000 0.426 15 K N 3.252 123.622 120.400 -0.051 0.000 2.471 15 K HA 0.773 5.093 4.320 0.000 0.000 0.252 15 K C -1.917 174.646 176.600 -0.062 0.000 0.938 15 K CA -0.444 55.811 56.287 -0.053 0.000 0.796 15 K CB 2.143 34.619 32.500 -0.040 0.000 1.161 15 K HN 0.481 nan 8.250 nan 0.000 0.425 16 V N 5.958 125.819 119.914 -0.088 0.000 2.444 16 V HA 0.461 4.581 4.120 0.000 0.000 0.294 16 V C -0.490 175.527 176.094 -0.128 0.000 1.022 16 V CA -0.849 61.377 62.300 -0.123 0.000 0.850 16 V CB 1.410 33.115 31.823 -0.198 0.000 0.992 16 V HN 0.675 nan 8.190 nan 0.000 0.426 17 L N 3.366 124.536 121.223 -0.088 0.000 2.342 17 L HA 0.655 4.996 4.340 0.000 0.000 0.271 17 L C -0.611 176.241 176.870 -0.030 0.000 1.008 17 L CA -0.607 54.203 54.840 -0.050 0.000 0.818 17 L CB 2.148 44.208 42.059 0.002 0.000 1.296 17 L HN 0.534 nan 8.230 nan 0.000 0.427 18 D N 1.409 121.817 120.400 0.014 0.000 2.427 18 D HA 0.346 4.987 4.640 0.000 0.000 0.226 18 D C 0.502 176.927 176.300 0.209 0.000 1.076 18 D CA -0.373 53.708 54.000 0.135 0.000 0.849 18 D CB 2.141 43.034 40.800 0.155 0.000 1.052 18 D HN 0.608 nan 8.370 nan 0.000 0.515 19 A N 3.294 126.273 122.820 0.266 0.000 2.168 19 A HA -0.003 4.317 4.320 0.000 0.000 0.215 19 A C 1.898 179.604 177.584 0.204 0.000 1.152 19 A CA 0.617 52.776 52.037 0.204 0.000 0.716 19 A CB 0.107 19.218 19.000 0.185 0.000 0.794 19 A HN 0.483 nan 8.150 nan 0.000 0.465 20 V N -0.565 119.528 119.914 0.297 0.000 2.426 20 V HA -0.094 4.026 4.120 0.000 0.000 0.242 20 V C 2.349 178.558 176.094 0.192 0.000 1.036 20 V CA 1.845 64.286 62.300 0.235 0.000 1.044 20 V CB -0.514 31.495 31.823 0.309 0.000 0.688 20 V HN 0.531 nan 8.190 nan 0.000 0.462 21 R N 0.048 120.679 120.500 0.219 0.000 2.290 21 R HA 0.314 4.654 4.340 0.000 0.000 0.197 21 R C 1.371 177.738 176.300 0.111 0.000 0.913 21 R CA 0.632 56.822 56.100 0.150 0.000 1.040 21 R CB 0.311 30.703 30.300 0.155 0.000 0.992 21 R HN 0.515 nan 8.270 nan 0.000 0.500 22 G N 1.787 110.655 108.800 0.115 0.000 2.272 22 G HA2 -0.288 3.673 3.960 0.000 0.000 0.280 22 G HA3 -0.288 3.673 3.960 0.000 0.000 0.280 22 G C -0.160 174.778 174.900 0.063 0.000 1.067 22 G CA 0.496 45.643 45.100 0.079 0.000 0.902 22 G HN 0.438 nan 8.290 nan 0.000 0.500 23 S N -1.763 113.977 115.700 0.067 0.000 2.651 23 S HA 0.884 5.354 4.470 0.000 0.000 0.279 23 S C -3.148 171.467 174.600 0.024 0.000 1.148 23 S CA -1.609 56.618 58.200 0.045 0.000 0.837 23 S CB 2.846 66.079 63.200 0.054 0.000 1.138 23 S HN 0.098 nan 8.310 nan 0.000 0.478 24 P HA 0.343 nan 4.420 nan 0.000 0.269 24 P C -0.905 176.362 177.300 -0.056 0.000 1.209 24 P CA -0.107 62.973 63.100 -0.033 0.000 0.776 24 P CB 0.184 31.866 31.700 -0.031 0.000 0.876 25 A N 4.225 126.947 122.820 -0.164 0.000 2.376 25 A HA 0.358 4.678 4.320 0.000 0.000 0.298 25 A C 0.150 177.596 177.584 -0.229 0.000 1.271 25 A CA -0.316 51.508 52.037 -0.355 0.000 0.926 25 A CB -1.016 17.486 19.000 -0.831 0.000 1.141 25 A HN 0.453 nan 8.150 nan 0.000 0.539 26 I N 2.155 122.708 120.570 -0.027 0.000 2.488 26 I HA 0.250 4.420 4.170 0.000 0.000 0.299 26 I C 0.325 176.470 176.117 0.046 0.000 0.984 26 I CA -0.453 60.848 61.300 0.002 0.000 1.250 26 I CB 0.833 38.849 38.000 0.027 0.000 1.389 26 I HN 0.713 nan 8.210 nan 0.000 0.488 27 N N 2.007 120.709 118.700 0.003 0.000 2.776 27 N HA -0.127 4.613 4.740 0.000 0.000 0.250 27 N C -0.868 174.655 175.510 0.022 0.000 1.112 27 N CA 0.365 53.425 53.050 0.016 0.000 0.733 27 N CB -1.195 37.315 38.487 0.038 0.000 1.097 27 N HN 0.268 nan 8.380 nan 0.000 0.558 28 V N 0.472 120.360 119.914 -0.044 0.000 2.439 28 V HA 0.648 4.769 4.120 0.000 0.000 0.282 28 V C 0.983 177.038 176.094 -0.065 0.000 1.039 28 V CA -0.803 61.453 62.300 -0.073 0.000 0.913 28 V CB 1.655 33.342 31.823 -0.227 0.000 0.983 28 V HN 0.356 nan 8.190 nan 0.000 0.460 29 A N 5.052 127.855 122.820 -0.028 0.000 2.401 29 A HA 0.623 4.943 4.320 0.000 0.000 0.259 29 A C -0.371 177.178 177.584 -0.058 0.000 1.103 29 A CA -0.201 51.808 52.037 -0.047 0.000 0.789 29 A CB 0.438 19.467 19.000 0.048 0.000 1.035 29 A HN 0.718 nan 8.150 nan 0.000 0.491 30 V N 4.921 124.737 119.914 -0.163 0.000 2.483 30 V HA 0.345 4.465 4.120 0.000 0.000 0.297 30 V C -0.501 175.437 176.094 -0.260 0.000 1.027 30 V CA -0.538 61.686 62.300 -0.126 0.000 0.855 30 V CB 1.307 33.065 31.823 -0.108 0.000 0.995 30 V HN 0.943 nan 8.190 nan 0.000 0.424 31 H N 3.072 122.107 119.070 -0.058 0.000 2.489 31 H HA 0.652 5.208 4.556 0.001 0.000 0.343 31 H C -1.039 174.192 175.328 -0.162 0.000 1.086 31 H CA -0.442 55.515 56.048 -0.152 0.000 1.198 31 H CB 2.566 32.257 29.762 -0.118 0.000 1.490 31 H HN 0.412 nan 8.280 nan 0.000 0.504 32 V N 4.886 124.695 119.914 -0.176 0.000 2.495 32 V HA 0.342 4.463 4.120 0.000 0.000 0.298 32 V C -0.512 175.484 176.094 -0.164 0.000 1.031 32 V CA -0.661 61.639 62.300 -0.000 0.000 0.871 32 V CB 1.135 33.090 31.823 0.221 0.000 0.988 32 V HN 0.494 nan 8.190 nan 0.000 0.432 33 F N 2.723 122.772 119.950 0.166 0.000 2.556 33 F HA 0.748 5.276 4.527 0.001 0.000 0.327 33 F C 0.226 176.147 175.800 0.203 0.000 1.059 33 F CA -0.812 57.307 58.000 0.199 0.000 0.953 33 F CB 1.935 40.980 39.000 0.076 0.000 1.227 33 F HN 0.322 nan 8.300 nan 0.000 0.478 34 R N 1.526 122.242 120.500 0.360 0.000 2.670 34 R HA 0.398 4.738 4.340 0.000 0.000 0.289 34 R C -1.143 175.172 176.300 0.026 0.000 0.965 34 R CA -0.937 55.109 56.100 -0.090 0.000 0.899 34 R CB 1.660 31.704 30.300 -0.426 0.000 1.173 34 R HN 0.689 nan 8.270 nan 0.000 0.456 35 K N 2.367 122.600 120.400 -0.278 0.000 2.312 35 K HA 0.329 4.649 4.320 0.000 0.000 0.287 35 K C -0.906 175.458 176.600 -0.393 0.000 1.062 35 K CA -0.105 55.815 56.287 -0.612 0.000 0.934 35 K CB 1.182 33.183 32.500 -0.832 0.000 1.027 35 K HN 0.641 nan 8.250 nan 0.000 0.478 36 A N 3.151 125.777 122.820 -0.323 0.000 2.281 36 A HA 0.563 4.883 4.320 0.000 0.000 0.329 36 A C 1.075 178.533 177.584 -0.210 0.000 1.122 36 A CA 0.036 51.948 52.037 -0.208 0.000 0.850 36 A CB 0.996 19.922 19.000 -0.123 0.000 1.207 36 A HN 0.903 nan 8.150 nan 0.000 0.495 37 A N 0.874 123.604 122.820 -0.150 0.000 1.929 37 A HA -0.250 4.071 4.320 0.000 0.000 0.221 37 A C 1.345 178.848 177.584 -0.135 0.000 1.211 37 A CA 2.255 54.214 52.037 -0.130 0.000 0.657 37 A CB -0.924 18.021 19.000 -0.092 0.000 0.827 37 A HN 0.893 nan 8.150 nan 0.000 0.462 38 D N -1.252 119.072 120.400 -0.128 0.000 2.348 38 D HA -0.070 4.571 4.640 0.000 0.000 0.248 38 D C 0.150 176.353 176.300 -0.161 0.000 1.142 38 D CA 0.880 54.809 54.000 -0.119 0.000 0.904 38 D CB -0.474 40.272 40.800 -0.090 0.000 0.901 38 D HN 0.451 nan 8.370 nan 0.000 0.523 39 D N 0.723 120.989 120.400 -0.224 0.000 2.983 39 D HA -0.162 4.478 4.640 0.000 0.000 0.225 39 D C -0.491 175.581 176.300 -0.381 0.000 1.174 39 D CA 1.433 55.250 54.000 -0.305 0.000 0.831 39 D CB -1.308 39.364 40.800 -0.213 0.000 1.104 39 D HN 0.545 nan 8.370 nan 0.000 0.421 40 T N -2.797 111.552 114.554 -0.342 0.000 2.888 40 T HA 0.578 4.928 4.350 0.000 0.000 0.284 40 T C 0.244 174.736 174.700 -0.347 0.000 1.017 40 T CA -0.841 61.074 62.100 -0.310 0.000 1.022 40 T CB 0.991 69.787 68.868 -0.120 0.000 1.013 40 T HN 0.171 nan 8.240 nan 0.000 0.465 41 W N 1.674 122.933 121.300 -0.069 0.000 2.216 41 W HA 0.381 5.041 4.660 0.000 0.000 0.326 41 W C 0.885 177.460 176.519 0.095 0.000 1.319 41 W CA -0.387 56.940 57.345 -0.029 0.000 1.213 41 W CB 0.512 29.861 29.460 -0.183 0.000 1.171 41 W HN 0.834 nan 8.180 nan 0.000 0.557 42 E N 4.960 125.423 120.200 0.439 0.000 2.210 42 E HA 0.386 4.737 4.350 0.000 0.000 0.266 42 E C -2.544 174.309 176.600 0.422 0.000 0.883 42 E CA -2.703 53.908 56.400 0.351 0.000 0.761 42 E CB 1.818 31.625 29.700 0.177 0.000 1.156 42 E HN -0.004 nan 8.360 nan 0.000 0.412 43 P HA -0.031 nan 4.420 nan 0.000 0.264 43 P C -1.028 176.345 177.300 0.122 0.000 1.183 43 P CA 0.392 63.514 63.100 0.038 0.000 0.763 43 P CB 0.173 31.892 31.700 0.031 0.000 0.807 44 F N 3.190 123.071 119.950 -0.115 0.000 2.570 44 F HA 0.597 5.124 4.527 0.000 0.000 0.290 44 F C -0.313 175.462 175.800 -0.042 0.000 0.910 44 F CA 0.476 58.475 58.000 -0.002 0.000 1.119 44 F CB 0.414 39.488 39.000 0.124 0.000 0.922 44 F HN 0.374 nan 8.300 nan 0.000 0.703 45 A N 0.094 122.810 122.820 -0.173 0.000 2.605 45 A HA 0.687 5.008 4.320 0.000 0.000 0.294 45 A C -1.076 176.376 177.584 -0.220 0.000 1.062 45 A CA 0.119 51.991 52.037 -0.274 0.000 0.682 45 A CB 0.722 19.512 19.000 -0.350 0.000 1.278 45 A HN 0.675 nan 8.150 nan 0.000 0.410 46 S N -0.459 115.094 115.700 -0.245 0.000 2.615 46 S HA 0.973 5.444 4.470 0.000 0.000 0.269 46 S C -0.286 174.152 174.600 -0.269 0.000 1.161 46 S CA -0.073 57.935 58.200 -0.321 0.000 0.817 46 S CB 1.131 64.038 63.200 -0.488 0.000 1.131 46 S HN 2.675 nan 8.310 nan 0.000 0.467 47 G N 0.295 108.922 108.800 -0.289 0.000 2.451 47 G HA2 0.542 4.502 3.960 0.000 0.000 0.292 47 G HA3 0.542 4.502 3.960 0.000 0.000 0.292 47 G C -2.351 172.454 174.900 -0.158 0.000 1.427 47 G CA -0.867 44.126 45.100 -0.178 0.000 0.792 47 G HN 0.611 nan 8.290 nan 0.000 0.498 48 K N 0.896 121.244 120.400 -0.087 0.000 2.270 48 K HA 0.571 4.891 4.320 0.000 0.000 0.255 48 K C 0.211 176.781 176.600 -0.050 0.000 0.936 48 K CA -0.512 55.734 56.287 -0.068 0.000 0.809 48 K CB 1.888 34.362 32.500 -0.043 0.000 1.131 48 K HN 0.845 nan 8.250 nan 0.000 0.427 49 T N -0.743 113.773 114.554 -0.063 0.000 2.930 49 T HA 0.094 4.444 4.350 0.000 0.000 0.306 49 T C 0.953 175.627 174.700 -0.044 0.000 1.045 49 T CA -0.546 61.518 62.100 -0.061 0.000 1.134 49 T CB 0.630 69.441 68.868 -0.095 0.000 0.961 49 T HN 0.548 nan 8.240 nan 0.000 0.545 50 S N 1.909 117.586 115.700 -0.038 0.000 2.598 50 S HA 0.161 4.631 4.470 0.000 0.000 0.267 50 S C 1.413 175.989 174.600 -0.040 0.000 1.189 50 S CA -0.282 57.892 58.200 -0.045 0.000 1.010 50 S CB 0.411 63.576 63.200 -0.058 0.000 1.084 50 S HN 0.905 nan 8.310 nan 0.000 0.541 51 E N 0.645 120.822 120.200 -0.038 0.000 2.418 51 E HA -0.108 4.242 4.350 0.000 0.000 0.197 51 E C 1.532 178.116 176.600 -0.026 0.000 1.026 51 E CA 1.320 57.704 56.400 -0.027 0.000 0.862 51 E CB -0.687 28.998 29.700 -0.024 0.000 0.799 51 E HN 0.645 nan 8.360 nan 0.000 0.518 52 S N -0.498 115.184 115.700 -0.031 0.000 2.593 52 S HA 0.303 4.773 4.470 0.000 0.000 0.217 52 S C 1.532 176.110 174.600 -0.037 0.000 0.966 52 S CA 0.363 58.546 58.200 -0.029 0.000 0.914 52 S CB -0.169 63.016 63.200 -0.026 0.000 0.776 52 S HN 0.503 nan 8.310 nan 0.000 0.523 53 G N 0.525 109.296 108.800 -0.049 0.000 2.143 53 G HA2 -0.222 3.738 3.960 0.000 0.000 0.248 53 G HA3 -0.222 3.738 3.960 0.000 0.000 0.248 53 G C -0.377 174.482 174.900 -0.068 0.000 0.991 53 G CA 0.214 45.271 45.100 -0.072 0.000 0.689 53 G HN 0.640 nan 8.290 nan 0.000 0.522 54 E N 0.688 120.860 120.200 -0.048 0.000 2.248 54 E HA 0.462 4.813 4.350 0.000 0.000 0.267 54 E C -2.768 173.819 176.600 -0.022 0.000 0.877 54 E CA -2.286 54.090 56.400 -0.039 0.000 0.759 54 E CB 2.781 32.465 29.700 -0.026 0.000 1.182 54 E HN 0.116 nan 8.360 nan 0.000 0.418 55 P HA 0.008 nan 4.420 nan 0.000 0.284 55 P C -0.772 176.542 177.300 0.023 0.000 1.343 55 P CA -0.270 62.825 63.100 -0.007 0.000 0.826 55 P CB 0.134 31.797 31.700 -0.063 0.000 0.956 56 H N 2.932 121.957 119.070 -0.075 0.000 2.929 56 H HA 0.185 4.742 4.556 0.000 0.000 0.317 56 H C 0.770 176.051 175.328 -0.078 0.000 1.031 56 H CA 0.605 56.612 56.048 -0.069 0.000 1.466 56 H CB -0.371 29.357 29.762 -0.057 0.000 1.482 56 H HN 0.772 nan 8.280 nan 0.000 0.561 57 G N 4.449 113.061 108.800 -0.312 0.000 2.385 57 G HA2 -0.232 3.728 3.960 0.000 0.000 0.294 57 G HA3 -0.232 3.728 3.960 0.000 0.000 0.294 57 G C 0.666 175.380 174.900 -0.310 0.000 1.070 57 G CA 0.303 45.190 45.100 -0.356 0.000 1.172 57 G HN 0.693 nan 8.290 nan 0.000 0.516 58 L N -0.797 120.289 121.223 -0.230 0.000 2.072 58 L HA 0.196 4.536 4.340 0.000 0.000 0.205 58 L C 1.856 178.577 176.870 -0.248 0.000 1.079 58 L CA 1.996 56.704 54.840 -0.220 0.000 0.752 58 L CB -0.025 41.932 42.059 -0.171 0.000 0.906 58 L HN 0.592 nan 8.230 nan 0.000 0.436 59 T N -2.268 112.156 114.554 -0.216 0.000 2.647 59 T HA 0.473 4.823 4.350 0.000 0.000 0.295 59 T C -1.051 173.582 174.700 -0.112 0.000 1.126 59 T CA -0.165 61.818 62.100 -0.196 0.000 1.040 59 T CB 1.709 70.499 68.868 -0.131 0.000 1.472 59 T HN 0.196 nan 8.240 nan 0.000 0.500 60 T N -1.157 113.381 114.554 -0.026 0.000 2.883 60 T HA 0.540 4.890 4.350 0.000 0.000 0.296 60 T C 0.622 175.393 174.700 0.118 0.000 1.117 60 T CA -0.696 61.415 62.100 0.019 0.000 1.006 60 T CB 1.806 70.676 68.868 0.004 0.000 1.191 60 T HN 0.600 nan 8.240 nan 0.000 0.508 61 E N -0.246 120.020 120.200 0.111 0.000 2.347 61 E HA -0.100 4.251 4.350 0.000 0.000 0.196 61 E C 1.509 178.212 176.600 0.171 0.000 1.008 61 E CA 0.625 57.127 56.400 0.169 0.000 0.852 61 E CB 0.186 29.959 29.700 0.123 0.000 0.783 61 E HN 0.585 nan 8.360 nan 0.000 0.505 62 E N 0.291 120.569 120.200 0.130 0.000 2.230 62 E HA -0.131 4.219 4.350 0.000 0.000 0.192 62 E C 1.544 178.236 176.600 0.152 0.000 0.987 62 E CA 0.725 57.194 56.400 0.114 0.000 0.841 62 E CB 0.133 29.878 29.700 0.075 0.000 0.783 62 E HN 0.467 nan 8.360 nan 0.000 0.481 63 E N -0.038 120.286 120.200 0.207 0.000 2.318 63 E HA -0.040 4.310 4.350 0.000 0.000 0.193 63 E C 0.477 177.371 176.600 0.489 0.000 0.998 63 E CA -0.053 56.535 56.400 0.314 0.000 0.859 63 E CB -0.094 29.779 29.700 0.288 0.000 0.812 63 E HN 0.004 nan 8.360 nan 0.000 0.492 64 F N 3.949 124.052 119.950 0.255 0.000 2.626 64 F HA 0.132 4.659 4.527 0.000 0.000 0.353 64 F C 0.222 176.084 175.800 0.104 0.000 1.230 64 F CA -1.347 56.763 58.000 0.182 0.000 1.298 64 F CB -0.031 39.026 39.000 0.096 0.000 1.670 64 F HN -0.253 nan 8.300 nan 0.000 0.633 65 V N 0.737 120.625 119.914 -0.042 0.000 3.170 65 V HA 0.409 4.530 4.120 0.000 0.000 0.309 65 V C 0.400 176.373 176.094 -0.201 0.000 1.071 65 V CA -1.075 61.171 62.300 -0.089 0.000 1.063 65 V CB 0.766 32.579 31.823 -0.016 0.000 1.123 65 V HN 0.456 nan 8.190 nan 0.000 0.464 66 E N 0.859 120.981 120.200 -0.129 0.000 2.437 66 E HA 0.489 4.839 4.350 0.000 0.000 0.263 66 E C 0.353 176.882 176.600 -0.120 0.000 1.030 66 E CA 0.924 57.258 56.400 -0.110 0.000 0.934 66 E CB 0.626 30.294 29.700 -0.054 0.000 0.943 66 E HN 1.240 nan 8.360 nan 0.000 0.444 67 G N 1.226 109.957 108.800 -0.116 0.000 2.343 67 G HA2 0.182 4.142 3.960 0.000 0.000 0.289 67 G HA3 0.182 4.142 3.960 0.000 0.000 0.289 67 G C -1.420 173.313 174.900 -0.278 0.000 1.295 67 G CA -1.087 43.861 45.100 -0.254 0.000 0.869 67 G HN 0.388 nan 8.290 nan 0.000 0.522 68 I N 0.762 121.094 120.570 -0.397 0.000 2.336 68 I HA 0.507 4.678 4.170 0.000 0.000 0.292 68 I C -0.832 175.046 176.117 -0.398 0.000 0.991 68 I CA -0.632 60.507 61.300 -0.269 0.000 1.227 68 I CB 1.278 39.197 38.000 -0.136 0.000 1.366 68 I HN 0.406 nan 8.210 nan 0.000 0.466 69 Y N 4.775 124.841 120.300 -0.391 0.000 2.509 69 Y HA 0.515 5.065 4.550 0.000 0.000 0.341 69 Y C -0.072 175.588 175.900 -0.401 0.000 1.038 69 Y CA -0.879 56.975 58.100 -0.409 0.000 1.089 69 Y CB 1.908 39.890 38.460 -0.797 0.000 1.241 69 Y HN 0.380 nan 8.280 nan 0.000 0.468 70 K N 1.686 121.984 120.400 -0.171 0.000 2.376 70 K HA 0.718 5.038 4.320 0.000 0.000 0.257 70 K C -2.085 174.534 176.600 0.030 0.000 0.939 70 K CA -0.584 55.518 56.287 -0.308 0.000 0.809 70 K CB 1.397 33.223 32.500 -1.124 0.000 1.121 70 K HN 0.530 nan 8.250 nan 0.000 0.425 71 V N 3.976 123.955 119.914 0.110 0.000 2.384 71 V HA 0.275 4.395 4.120 0.000 0.000 0.287 71 V C -0.549 175.590 176.094 0.076 0.000 1.020 71 V CA -0.677 61.713 62.300 0.151 0.000 0.850 71 V CB 1.321 33.262 31.823 0.197 0.000 0.987 71 V HN 0.834 nan 8.190 nan 0.000 0.436 72 E N 5.302 125.560 120.200 0.096 0.000 2.145 72 E HA 0.590 4.940 4.350 0.000 0.000 0.270 72 E C -1.296 175.328 176.600 0.040 0.000 0.906 72 E CA -0.606 55.805 56.400 0.018 0.000 0.761 72 E CB 1.377 31.076 29.700 -0.003 0.000 1.116 72 E HN 0.655 nan 8.360 nan 0.000 0.408 73 I N 3.840 124.405 120.570 -0.009 0.000 2.362 73 I HA 0.171 4.341 4.170 0.000 0.000 0.289 73 I C -0.632 175.491 176.117 0.010 0.000 0.994 73 I CA -0.858 60.428 61.300 -0.024 0.000 1.158 73 I CB 1.599 39.542 38.000 -0.096 0.000 1.315 73 I HN 0.480 nan 8.210 nan 0.000 0.451 74 D N 4.368 124.792 120.400 0.040 0.000 2.608 74 D HA 0.021 4.662 4.640 0.000 0.000 0.224 74 D C 1.616 177.951 176.300 0.059 0.000 1.123 74 D CA 0.119 54.167 54.000 0.079 0.000 1.030 74 D CB 0.441 41.300 40.800 0.098 0.000 1.093 74 D HN 0.616 nan 8.370 nan 0.000 0.497 75 T N -1.799 112.790 114.554 0.059 0.000 2.867 75 T HA -0.204 4.147 4.350 0.000 0.000 0.268 75 T C 1.763 176.583 174.700 0.200 0.000 1.057 75 T CA 0.687 62.828 62.100 0.068 0.000 1.136 75 T CB 0.099 69.045 68.868 0.129 0.000 0.874 75 T HN 0.232 nan 8.240 nan 0.000 0.466 76 K N 1.070 121.596 120.400 0.210 0.000 2.057 76 K HA -0.058 4.263 4.320 0.000 0.000 0.207 76 K C 2.504 179.209 176.600 0.175 0.000 1.049 76 K CA 1.424 57.846 56.287 0.224 0.000 0.931 76 K CB -0.328 32.254 32.500 0.137 0.000 0.714 76 K HN 0.327 nan 8.250 nan 0.000 0.440 77 S N 0.074 115.848 115.700 0.122 0.000 2.382 77 S HA -0.156 4.314 4.470 0.000 0.000 0.228 77 S C 1.546 176.185 174.600 0.065 0.000 1.027 77 S CA 1.128 59.380 58.200 0.087 0.000 0.991 77 S CB -0.430 62.814 63.200 0.074 0.000 0.823 77 S HN 0.437 nan 8.310 nan 0.000 0.469 78 Y N 0.822 121.061 120.300 -0.101 0.000 2.114 78 Y HA -0.166 4.385 4.550 0.000 0.000 0.284 78 Y C 1.821 177.588 175.900 -0.222 0.000 1.143 78 Y CA 1.307 59.260 58.100 -0.245 0.000 1.135 78 Y CB -0.574 37.607 38.460 -0.466 0.000 0.980 78 Y HN 0.282 nan 8.280 nan 0.000 0.499 79 W N 0.953 122.281 121.300 0.048 0.000 2.388 79 W HA -0.122 4.539 4.660 0.000 0.000 0.294 79 W C 2.367 178.847 176.519 -0.065 0.000 1.212 79 W CA 1.007 58.330 57.345 -0.037 0.000 1.271 79 W CB -0.155 29.358 29.460 0.088 0.000 1.126 79 W HN -0.123 nan 8.180 nan 0.000 0.535 80 K N 0.304 120.808 120.400 0.172 0.000 2.032 80 K HA -0.172 4.148 4.320 0.000 0.000 0.209 80 K C 2.211 178.822 176.600 0.018 0.000 1.048 80 K CA 1.538 57.879 56.287 0.090 0.000 0.927 80 K CB -0.770 31.776 32.500 0.076 0.000 0.712 80 K HN 0.154 nan 8.250 nan 0.000 0.441 81 A N 1.330 124.121 122.820 -0.049 0.000 2.024 81 A HA -0.111 4.209 4.320 0.000 0.000 0.220 81 A C 1.917 179.437 177.584 -0.107 0.000 1.164 81 A CA 1.192 53.175 52.037 -0.089 0.000 0.643 81 A CB -0.443 18.476 19.000 -0.134 0.000 0.806 81 A HN 0.199 nan 8.150 nan 0.000 0.451 82 L N -1.246 119.902 121.223 -0.124 0.000 2.592 82 L HA 0.201 4.542 4.340 0.000 0.000 0.227 82 L C 1.564 178.456 176.870 0.037 0.000 1.127 82 L CA 0.396 55.202 54.840 -0.057 0.000 0.884 82 L CB -0.330 41.701 42.059 -0.046 0.000 1.065 82 L HN 0.551 nan 8.230 nan 0.000 0.457 83 G N 1.504 110.332 108.800 0.045 0.000 2.179 83 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 83 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 83 G C 0.109 175.058 174.900 0.082 0.000 1.010 83 G CA 0.130 45.264 45.100 0.057 0.000 0.736 83 G HN 0.373 nan 8.290 nan 0.000 0.513 84 I N 0.752 121.403 120.570 0.135 0.000 2.389 84 I HA 0.374 4.545 4.170 0.000 0.000 0.288 84 I C 0.662 176.847 176.117 0.113 0.000 0.999 84 I CA -0.752 60.619 61.300 0.119 0.000 1.129 84 I CB 1.972 40.057 38.000 0.142 0.000 1.288 84 I HN 0.110 nan 8.210 nan 0.000 0.444 85 S N 8.366 124.114 115.700 0.079 0.000 2.481 85 S HA 0.285 4.755 4.470 0.000 0.000 0.282 85 S C -2.107 172.533 174.600 0.067 0.000 1.243 85 S CA -0.888 57.367 58.200 0.093 0.000 1.078 85 S CB 0.129 63.395 63.200 0.111 0.000 0.916 85 S HN 0.408 nan 8.310 nan 0.000 0.495 86 P HA 0.291 nan 4.420 nan 0.000 0.287 86 P C 0.227 177.354 177.300 -0.288 0.000 1.279 86 P CA -0.738 62.280 63.100 -0.137 0.000 0.867 86 P CB 0.875 32.636 31.700 0.102 0.000 1.127 87 F N 1.247 120.725 119.950 -0.786 0.000 2.147 87 F HA 0.076 4.604 4.527 0.000 0.000 0.291 87 F C 0.850 176.361 175.800 -0.482 0.000 1.093 87 F CA 0.997 58.453 58.000 -0.906 0.000 1.263 87 F CB -0.680 37.512 39.000 -1.347 0.000 1.036 87 F HN 0.310 nan 8.300 nan 0.000 0.481 88 H N 0.492 119.487 119.070 -0.124 0.000 2.511 88 H HA 0.171 4.727 4.556 0.001 0.000 0.346 88 H C 1.197 176.421 175.328 -0.174 0.000 1.128 88 H CA -0.135 55.822 56.048 -0.151 0.000 1.342 88 H CB 0.706 30.537 29.762 0.114 0.000 1.470 88 H HN 0.055 nan 8.280 nan 0.000 0.546 89 E N 1.567 121.664 120.200 -0.172 0.000 2.152 89 E HA -0.061 4.289 4.350 0.000 0.000 0.192 89 E C 0.334 176.871 176.600 -0.105 0.000 0.983 89 E CA 1.052 57.336 56.400 -0.192 0.000 0.818 89 E CB 0.149 29.667 29.700 -0.303 0.000 0.758 89 E HN 0.781 nan 8.360 nan 0.000 0.467 90 H N -3.448 115.652 119.070 0.048 0.000 2.868 90 H HA 0.582 5.138 4.556 0.000 0.000 0.278 90 H C -1.454 173.794 175.328 -0.133 0.000 1.454 90 H CA -0.754 55.282 56.048 -0.020 0.000 1.145 90 H CB 0.667 30.413 29.762 -0.027 0.000 1.808 90 H HN -0.066 nan 8.280 nan 0.000 0.500 91 A N 1.249 124.033 122.820 -0.059 0.000 2.331 91 A HA 0.594 4.914 4.320 0.000 0.000 0.320 91 A C -0.985 176.563 177.584 -0.059 0.000 1.138 91 A CA -0.678 51.117 52.037 -0.404 0.000 0.790 91 A CB 1.196 19.583 19.000 -1.022 0.000 1.206 91 A HN 0.569 nan 8.150 nan 0.000 0.470 92 E N 0.688 120.923 120.200 0.058 0.000 2.256 92 E HA 0.641 4.992 4.350 0.000 0.000 0.267 92 E C -1.124 175.537 176.600 0.102 0.000 0.892 92 E CA -0.831 55.603 56.400 0.057 0.000 0.775 92 E CB 2.026 31.761 29.700 0.057 0.000 1.207 92 E HN 0.239 nan 8.360 nan 0.000 0.420 93 V N 2.054 122.031 119.914 0.106 0.000 2.525 93 V HA 0.449 4.570 4.120 0.000 0.000 0.299 93 V C -0.920 175.313 176.094 0.233 0.000 1.034 93 V CA -0.866 61.547 62.300 0.188 0.000 0.863 93 V CB 1.791 33.735 31.823 0.201 0.000 0.999 93 V HN 0.544 nan 8.190 nan 0.000 0.423 94 V N 6.596 126.650 119.914 0.233 0.000 2.409 94 V HA 0.725 4.845 4.120 0.000 0.000 0.291 94 V C -0.562 175.730 176.094 0.330 0.000 1.020 94 V CA -0.483 61.935 62.300 0.197 0.000 0.848 94 V CB 1.274 33.177 31.823 0.133 0.000 0.990 94 V HN 0.825 nan 8.190 nan 0.000 0.430 95 F N 1.322 121.372 119.950 0.166 0.000 2.686 95 F HA 0.792 5.319 4.527 0.000 0.000 0.311 95 F C -0.444 175.460 175.800 0.173 0.000 1.128 95 F CA -0.876 57.220 58.000 0.160 0.000 0.946 95 F CB 1.567 40.660 39.000 0.155 0.000 1.336 95 F HN 0.218 nan 8.300 nan 0.000 0.457 96 T N 2.042 116.784 114.554 0.313 0.000 2.767 96 T HA 0.695 5.045 4.350 0.000 0.000 0.284 96 T C -0.191 174.698 174.700 0.315 0.000 0.973 96 T CA -0.295 61.918 62.100 0.189 0.000 0.996 96 T CB 1.154 70.100 68.868 0.130 0.000 0.927 96 T HN 0.902 nan 8.240 nan 0.000 0.456 97 A N 4.148 127.069 122.820 0.168 0.000 2.289 97 A HA 0.544 4.864 4.320 0.000 0.000 0.298 97 A C 0.290 177.932 177.584 0.096 0.000 1.208 97 A CA -0.749 51.333 52.037 0.075 0.000 0.845 97 A CB 0.149 18.912 19.000 -0.395 0.000 1.125 97 A HN 0.834 nan 8.150 nan 0.000 0.517 98 N N 2.493 121.324 118.700 0.218 0.000 2.296 98 N HA 0.111 4.852 4.740 0.000 0.000 0.294 98 N C -0.761 174.837 175.510 0.146 0.000 1.033 98 N CA -0.542 52.590 53.050 0.138 0.000 0.839 98 N CB 1.588 40.151 38.487 0.127 0.000 1.395 98 N HN 0.492 nan 8.380 nan 0.000 0.479 99 D N 1.296 121.747 120.400 0.086 0.000 2.106 99 D HA -0.105 4.535 4.640 0.000 0.000 0.194 99 D C -0.062 176.284 176.300 0.077 0.000 0.988 99 D CA 1.415 55.465 54.000 0.083 0.000 0.845 99 D CB -0.506 40.324 40.800 0.050 0.000 0.990 99 D HN 0.688 nan 8.370 nan 0.000 0.448 100 S N 0.565 116.297 115.700 0.054 0.000 4.344 100 S HA 0.066 4.537 4.470 0.000 0.000 0.220 100 S C 0.716 175.338 174.600 0.036 0.000 0.655 100 S CA 0.688 58.912 58.200 0.040 0.000 1.293 100 S CB -1.421 61.801 63.200 0.037 0.000 2.077 100 S HN 0.743 nan 8.310 nan 0.000 0.348 101 G N 3.855 112.673 108.800 0.031 0.000 2.955 101 G HA2 -0.157 3.803 3.960 0.000 0.000 0.604 101 G HA3 -0.157 3.803 3.960 0.000 0.000 0.604 101 G C -2.636 172.284 174.900 0.034 0.000 1.572 101 G CA -0.848 44.267 45.100 0.026 0.000 1.016 101 G HN 0.550 nan 8.290 nan 0.000 0.569 102 P HA 0.235 nan 4.420 nan 0.000 0.262 102 P C 0.086 177.403 177.300 0.028 0.000 1.182 102 P CA 0.571 63.695 63.100 0.039 0.000 0.761 102 P CB 0.439 32.155 31.700 0.027 0.000 0.795 103 R N 3.137 123.674 120.500 0.062 0.000 2.531 103 R HA 0.318 4.658 4.340 0.000 0.000 0.293 103 R C -0.335 176.025 176.300 0.100 0.000 1.124 103 R CA -0.651 55.460 56.100 0.018 0.000 0.945 103 R CB 1.943 32.252 30.300 0.014 0.000 1.195 103 R HN 0.431 nan 8.270 nan 0.000 0.433 104 R N 2.646 123.147 120.500 0.002 0.000 2.312 104 R HA 0.310 4.650 4.340 0.000 0.000 0.311 104 R C -0.935 175.336 176.300 -0.048 0.000 1.004 104 R CA -0.523 55.609 56.100 0.052 0.000 0.902 104 R CB 1.158 31.462 30.300 0.007 0.000 1.073 104 R HN 0.393 nan 8.270 nan 0.000 0.457 105 Y N 0.537 120.817 120.300 -0.033 0.000 2.331 105 Y HA 0.255 4.805 4.550 0.000 0.000 0.338 105 Y C 0.385 176.210 175.900 -0.125 0.000 0.992 105 Y CA -0.456 57.595 58.100 -0.082 0.000 1.121 105 Y CB 2.199 40.607 38.460 -0.086 0.000 1.184 105 Y HN 0.387 nan 8.280 nan 0.000 0.469 106 T N 5.260 119.809 114.554 -0.007 0.000 2.786 106 T HA 0.448 4.799 4.350 0.000 0.000 0.283 106 T C -0.497 174.170 174.700 -0.056 0.000 0.992 106 T CA -0.545 61.533 62.100 -0.036 0.000 0.954 106 T CB 0.460 69.303 68.868 -0.042 0.000 0.934 106 T HN 0.214 nan 8.240 nan 0.000 0.440 107 I N 3.427 123.958 120.570 -0.065 0.000 2.297 107 I HA 0.478 4.649 4.170 0.000 0.000 0.291 107 I C 0.631 176.724 176.117 -0.039 0.000 1.033 107 I CA -1.187 60.072 61.300 -0.069 0.000 1.253 107 I CB 0.103 38.063 38.000 -0.067 0.000 1.396 107 I HN 0.662 nan 8.210 nan 0.000 0.476 108 A N 5.833 128.637 122.820 -0.027 0.000 2.301 108 A HA 0.857 5.177 4.320 0.000 0.000 0.312 108 A C -0.045 177.543 177.584 0.007 0.000 1.182 108 A CA -0.480 51.548 52.037 -0.015 0.000 0.826 108 A CB 0.866 19.859 19.000 -0.011 0.000 1.134 108 A HN 0.803 nan 8.150 nan 0.000 0.501 109 A N 2.097 124.918 122.820 0.001 0.000 2.330 109 A HA 0.632 4.952 4.320 0.000 0.000 0.313 109 A C -1.042 176.562 177.584 0.033 0.000 1.124 109 A CA -0.426 51.627 52.037 0.027 0.000 0.774 109 A CB 0.856 19.845 19.000 -0.018 0.000 1.198 109 A HN 1.414 nan 8.150 nan 0.000 0.465 110 L N 3.775 125.053 121.223 0.091 0.000 2.298 110 L HA 0.661 5.001 4.340 0.000 0.000 0.284 110 L C -1.192 175.791 176.870 0.188 0.000 1.013 110 L CA -0.199 54.705 54.840 0.106 0.000 0.824 110 L CB 0.826 42.944 42.059 0.098 0.000 1.221 110 L HN 0.612 nan 8.230 nan 0.000 0.418 111 L N 4.539 125.890 121.223 0.214 0.000 2.307 111 L HA 0.673 5.014 4.340 0.000 0.000 0.284 111 L C -0.055 177.165 176.870 0.583 0.000 1.023 111 L CA -0.361 54.718 54.840 0.398 0.000 0.810 111 L CB 1.719 43.970 42.059 0.321 0.000 1.231 111 L HN 0.629 nan 8.230 nan 0.000 0.423 112 S N 2.049 118.052 115.700 0.505 0.000 2.634 112 S HA 0.463 4.933 4.470 0.000 0.000 0.296 112 S C -2.052 172.502 174.600 -0.077 0.000 1.104 112 S CA -1.032 57.307 58.200 0.233 0.000 0.920 112 S CB 2.360 65.636 63.200 0.127 0.000 1.111 112 S HN 0.362 nan 8.310 nan 0.000 0.493 113 P HA -0.044 nan 4.420 nan 0.000 0.216 113 P C 0.076 177.305 177.300 -0.119 0.000 1.150 113 P CA 1.320 63.987 63.100 -0.722 0.000 0.837 113 P CB 0.063 31.448 31.700 -0.526 0.000 0.786 114 Y N -1.921 118.331 120.300 -0.081 0.000 2.584 114 Y HA 0.460 5.010 4.550 0.000 0.000 0.254 114 Y C 0.588 176.563 175.900 0.125 0.000 1.177 114 Y CA -0.138 57.956 58.100 -0.010 0.000 1.216 114 Y CB 0.506 38.873 38.460 -0.155 0.000 1.172 114 Y HN -0.181 nan 8.280 nan 0.000 0.529 115 S N 0.148 116.051 115.700 0.337 0.000 2.535 115 S HA 0.626 5.096 4.470 0.000 0.000 0.272 115 S C -1.686 173.085 174.600 0.285 0.000 1.149 115 S CA -0.512 57.842 58.200 0.257 0.000 0.888 115 S CB 0.654 63.925 63.200 0.119 0.000 1.110 115 S HN 0.195 nan 8.310 nan 0.000 0.463 116 Y N 0.413 120.754 120.300 0.070 0.000 2.588 116 Y HA 0.858 5.408 4.550 0.000 0.000 0.343 116 Y C -0.523 175.392 175.900 0.025 0.000 1.065 116 Y CA -0.954 57.172 58.100 0.044 0.000 1.038 116 Y CB 1.147 39.609 38.460 0.003 0.000 1.297 116 Y HN 0.552 nan 8.280 nan 0.000 0.467 117 S N 0.791 116.609 115.700 0.197 0.000 2.566 117 S HA 0.784 5.254 4.470 0.000 0.000 0.298 117 S C -1.281 173.434 174.600 0.192 0.000 1.083 117 S CA -0.253 58.011 58.200 0.106 0.000 0.978 117 S CB 1.859 65.096 63.200 0.061 0.000 1.073 117 S HN 1.055 nan 8.310 nan 0.000 0.491 118 T N 1.558 116.194 114.554 0.137 0.000 2.952 118 T HA 0.634 4.984 4.350 0.000 0.000 0.305 118 T C -1.387 173.349 174.700 0.061 0.000 1.064 118 T CA -0.290 61.880 62.100 0.116 0.000 1.008 118 T CB 1.688 70.650 68.868 0.157 0.000 1.078 118 T HN 0.656 nan 8.240 nan 0.000 0.459 119 T N 2.526 117.099 114.554 0.031 0.000 2.952 119 T HA 0.724 5.074 4.350 0.000 0.000 0.305 119 T C -0.978 173.710 174.700 -0.021 0.000 1.064 119 T CA -0.336 61.768 62.100 0.008 0.000 1.008 119 T CB 1.073 69.945 68.868 0.006 0.000 1.078 119 T HN 0.917 nan 8.240 nan 0.000 0.459 120 A N 3.735 126.533 122.820 -0.037 0.000 2.274 120 A HA 0.692 5.013 4.320 0.000 0.000 0.309 120 A C -0.420 177.124 177.584 -0.067 0.000 1.226 120 A CA -0.455 51.540 52.037 -0.072 0.000 0.853 120 A CB 0.498 19.446 19.000 -0.087 0.000 1.146 120 A HN 0.724 nan 8.150 nan 0.000 0.518 121 V N 4.200 124.068 119.914 -0.076 0.000 2.334 121 V HA 0.302 4.422 4.120 0.000 0.000 0.281 121 V C -0.294 175.720 176.094 -0.135 0.000 1.016 121 V CA -0.456 61.794 62.300 -0.083 0.000 0.832 121 V CB 1.221 33.008 31.823 -0.060 0.000 0.999 121 V HN 0.592 nan 8.190 nan 0.000 0.439 122 V N 4.854 124.660 119.914 -0.180 0.000 2.328 122 V HA 0.516 4.637 4.120 0.000 0.000 0.278 122 V C 0.485 176.458 176.094 -0.203 0.000 1.021 122 V CA -0.299 61.816 62.300 -0.309 0.000 0.838 122 V CB 1.457 33.020 31.823 -0.434 0.000 0.999 122 V HN 0.987 nan 8.190 nan 0.000 0.447 123 T N 1.099 115.552 114.554 -0.169 0.000 2.885 123 T HA 0.455 4.805 4.350 0.000 0.000 0.285 123 T C -0.011 174.638 174.700 -0.084 0.000 1.019 123 T CA -0.763 61.276 62.100 -0.102 0.000 1.010 123 T CB 1.959 70.786 68.868 -0.067 0.000 1.022 123 T HN 0.455 nan 8.240 nan 0.000 0.466 124 N N 0.000 118.667 118.700 -0.056 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 124 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667