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 3grb_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPMHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE MLSPYSYSTT 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 0.000 175.008 174.990 0.030 0.000 1.270 10 C CA 0.000 59.043 59.018 0.042 0.000 1.963 10 C CB 0.000 27.763 27.740 0.039 0.000 2.134 11 P HA 0.019 nan 4.420 nan 0.000 0.218 11 P C -0.172 177.100 177.300 -0.046 0.000 1.149 11 P CA 0.844 63.992 63.100 0.080 0.000 0.817 11 P CB 0.269 32.043 31.700 0.122 0.000 0.785 12 L N -1.253 119.839 121.223 -0.218 0.000 2.476 12 L HA 0.571 4.912 4.340 0.002 0.000 0.269 12 L C -1.244 175.509 176.870 -0.195 0.000 0.965 12 L CA -0.639 54.030 54.840 -0.285 0.000 0.845 12 L CB 1.723 43.413 42.059 -0.615 0.000 1.259 12 L HN -0.241 nan 8.230 nan 0.000 0.403 13 M N 5.359 124.859 119.600 -0.167 0.000 2.464 13 M HA 0.655 5.137 4.480 0.002 0.000 0.308 13 M C -1.884 174.299 176.300 -0.195 0.000 1.127 13 M CA -0.617 54.548 55.300 -0.226 0.000 0.913 13 M CB 2.208 34.645 32.600 -0.272 0.000 1.689 13 M HN 0.403 nan 8.290 nan 0.000 0.445 14 V N 4.361 124.151 119.914 -0.206 0.000 2.540 14 V HA 0.545 4.666 4.120 0.002 0.000 0.302 14 V C -0.633 175.370 176.094 -0.151 0.000 1.035 14 V CA -0.813 61.400 62.300 -0.145 0.000 0.873 14 V CB 2.029 33.788 31.823 -0.108 0.000 0.992 14 V HN 0.847 nan 8.190 nan 0.000 0.428 15 K N 3.607 123.941 120.400 -0.110 0.000 2.426 15 K HA 0.784 5.106 4.320 0.002 0.000 0.254 15 K C -1.778 174.784 176.600 -0.064 0.000 0.936 15 K CA -0.485 55.750 56.287 -0.087 0.000 0.801 15 K CB 2.126 34.584 32.500 -0.070 0.000 1.139 15 K HN 0.480 nan 8.250 nan 0.000 0.424 16 V N 5.824 125.697 119.914 -0.068 0.000 2.487 16 V HA 0.443 4.564 4.120 0.002 0.000 0.298 16 V C -0.542 175.520 176.094 -0.053 0.000 1.028 16 V CA -0.873 61.381 62.300 -0.076 0.000 0.860 16 V CB 1.316 33.058 31.823 -0.135 0.000 0.991 16 V HN 0.690 nan 8.190 nan 0.000 0.427 17 L N 3.241 124.456 121.223 -0.014 0.000 2.334 17 L HA 0.587 4.929 4.340 0.002 0.000 0.276 17 L C -0.349 176.564 176.870 0.072 0.000 1.014 17 L CA -0.624 54.233 54.840 0.028 0.000 0.815 17 L CB 1.962 44.051 42.059 0.050 0.000 1.268 17 L HN 0.552 nan 8.230 nan 0.000 0.428 18 D N 1.944 122.416 120.400 0.120 0.000 2.365 18 D HA 0.270 4.912 4.640 0.002 0.000 0.237 18 D C 0.579 177.039 176.300 0.266 0.000 1.190 18 D CA -0.186 53.974 54.000 0.267 0.000 0.867 18 D CB 1.954 42.955 40.800 0.334 0.000 1.050 18 D HN 0.608 nan 8.370 nan 0.000 0.491 19 A N 3.355 126.347 122.820 0.286 0.000 2.169 19 A HA 0.032 4.353 4.320 0.002 0.000 0.212 19 A C 1.940 179.627 177.584 0.171 0.000 1.153 19 A CA 0.374 52.523 52.037 0.187 0.000 0.756 19 A CB 0.111 19.199 19.000 0.147 0.000 0.813 19 A HN 0.492 nan 8.150 nan 0.000 0.471 20 V N -0.462 119.600 119.914 0.248 0.000 2.446 20 V HA -0.091 4.030 4.120 0.002 0.000 0.244 20 V C 2.325 178.520 176.094 0.167 0.000 1.039 20 V CA 1.791 64.198 62.300 0.178 0.000 1.045 20 V CB -0.607 31.331 31.823 0.192 0.000 0.681 20 V HN 0.513 nan 8.190 nan 0.000 0.459 21 R N -0.103 120.523 120.500 0.210 0.000 2.308 21 R HA 0.325 4.666 4.340 0.002 0.000 0.202 21 R C 1.303 177.670 176.300 0.113 0.000 0.898 21 R CA 0.614 56.801 56.100 0.145 0.000 1.046 21 R CB 0.558 30.946 30.300 0.146 0.000 1.026 21 R HN 0.535 nan 8.270 nan 0.000 0.512 22 G N 2.105 110.979 108.800 0.123 0.000 2.326 22 G HA2 -0.266 3.696 3.960 0.002 0.000 0.286 22 G HA3 -0.266 3.696 3.960 0.002 0.000 0.286 22 G C -0.244 174.704 174.900 0.081 0.000 1.096 22 G CA 0.469 45.624 45.100 0.092 0.000 1.003 22 G HN 0.417 nan 8.290 nan 0.000 0.503 23 S N -1.095 114.662 115.700 0.096 0.000 2.570 23 S HA 0.883 5.354 4.470 0.002 0.000 0.270 23 S C -2.817 171.830 174.600 0.079 0.000 1.149 23 S CA -1.074 57.173 58.200 0.079 0.000 0.837 23 S CB 3.284 66.533 63.200 0.081 0.000 1.124 23 S HN 0.348 nan 8.310 nan 0.000 0.465 24 P HA 0.279 nan 4.420 nan 0.000 0.267 24 P C -0.654 176.677 177.300 0.052 0.000 1.200 24 P CA -0.015 63.109 63.100 0.039 0.000 0.772 24 P CB 0.288 32.004 31.700 0.027 0.000 0.855 25 A N 4.459 127.278 122.820 -0.002 0.000 2.310 25 A HA 0.456 4.777 4.320 0.002 0.000 0.300 25 A C 0.298 177.863 177.584 -0.032 0.000 1.269 25 A CA -0.586 51.420 52.037 -0.051 0.000 0.909 25 A CB -0.658 18.121 19.000 -0.368 0.000 1.144 25 A HN 0.471 nan 8.150 nan 0.000 0.540 26 I N 2.239 122.845 120.570 0.059 0.000 2.437 26 I HA 0.238 4.410 4.170 0.002 0.000 0.298 26 I C 0.136 176.272 176.117 0.033 0.000 0.984 26 I CA -0.638 60.682 61.300 0.033 0.000 1.214 26 I CB 1.144 39.166 38.000 0.037 0.000 1.365 26 I HN 0.729 nan 8.210 nan 0.000 0.469 27 N N 2.703 121.405 118.700 0.003 0.000 2.727 27 N HA -0.138 4.604 4.740 0.002 0.000 0.249 27 N C -0.860 174.648 175.510 -0.004 0.000 1.048 27 N CA 0.375 53.423 53.050 -0.002 0.000 0.714 27 N CB -0.939 37.551 38.487 0.005 0.000 0.959 27 N HN 0.231 nan 8.380 nan 0.000 0.544 28 V N 0.480 120.372 119.914 -0.036 0.000 2.439 28 V HA 0.588 4.709 4.120 0.002 0.000 0.282 28 V C 0.864 176.930 176.094 -0.047 0.000 1.039 28 V CA -0.844 61.418 62.300 -0.063 0.000 0.913 28 V CB 1.717 33.426 31.823 -0.190 0.000 0.983 28 V HN 0.384 nan 8.190 nan 0.000 0.460 29 A N 5.203 128.021 122.820 -0.003 0.000 2.450 29 A HA 0.590 4.911 4.320 0.002 0.000 0.255 29 A C -0.390 177.235 177.584 0.068 0.000 1.096 29 A CA -0.125 51.930 52.037 0.029 0.000 0.778 29 A CB 0.329 19.422 19.000 0.155 0.000 1.031 29 A HN 0.717 nan 8.150 nan 0.000 0.494 30 V N 5.008 124.913 119.914 -0.015 0.000 2.483 30 V HA 0.338 4.459 4.120 0.002 0.000 0.297 30 V C -0.493 175.558 176.094 -0.071 0.000 1.027 30 V CA -0.497 61.815 62.300 0.020 0.000 0.855 30 V CB 1.273 33.062 31.823 -0.056 0.000 0.995 30 V HN 0.957 nan 8.190 nan 0.000 0.424 31 H N 3.355 122.353 119.070 -0.121 0.000 2.539 31 H HA 0.614 5.171 4.556 0.002 0.000 0.332 31 H C -0.978 174.146 175.328 -0.339 0.000 1.031 31 H CA -0.731 55.160 56.048 -0.260 0.000 1.206 31 H CB 2.443 32.058 29.762 -0.245 0.000 1.446 31 H HN 0.411 nan 8.280 nan 0.000 0.496 32 V N 4.489 124.230 119.914 -0.290 0.000 2.547 32 V HA 0.339 4.460 4.120 0.002 0.000 0.299 32 V C -0.435 175.471 176.094 -0.313 0.000 1.040 32 V CA -0.557 61.669 62.300 -0.123 0.000 0.913 32 V CB 0.976 32.873 31.823 0.123 0.000 0.992 32 V HN 0.510 nan 8.190 nan 0.000 0.449 33 F N 2.419 122.445 119.950 0.126 0.000 2.588 33 F HA 0.730 5.258 4.527 0.002 0.000 0.314 33 F C 0.092 175.993 175.800 0.168 0.000 1.069 33 F CA -0.803 57.303 58.000 0.176 0.000 0.931 33 F CB 2.017 41.050 39.000 0.054 0.000 1.260 33 F HN 0.316 nan 8.300 nan 0.000 0.465 34 R N 1.659 122.369 120.500 0.349 0.000 2.599 34 R HA 0.466 4.808 4.340 0.002 0.000 0.295 34 R C -1.109 175.227 176.300 0.061 0.000 0.963 34 R CA -1.077 54.960 56.100 -0.104 0.000 0.883 34 R CB 1.565 31.582 30.300 -0.471 0.000 1.171 34 R HN 0.505 nan 8.270 nan 0.000 0.450 35 K N 2.764 123.059 120.400 -0.175 0.000 2.412 35 K HA 0.222 4.544 4.320 0.002 0.000 0.284 35 K C -0.839 175.590 176.600 -0.285 0.000 1.046 35 K CA 0.243 56.249 56.287 -0.468 0.000 0.999 35 K CB 0.912 32.994 32.500 -0.695 0.000 0.941 35 K HN 0.633 nan 8.250 nan 0.000 0.474 36 A N 3.701 126.389 122.820 -0.221 0.000 2.239 36 A HA 0.612 4.934 4.320 0.002 0.000 0.303 36 A C 1.194 178.695 177.584 -0.137 0.000 1.114 36 A CA 0.128 52.091 52.037 -0.123 0.000 0.871 36 A CB 0.264 19.232 19.000 -0.054 0.000 1.201 36 A HN 0.848 nan 8.150 nan 0.000 0.506 37 A N -0.013 122.754 122.820 -0.088 0.000 1.948 37 A HA -0.171 4.150 4.320 0.002 0.000 0.220 37 A C 1.223 178.754 177.584 -0.089 0.000 1.177 37 A CA 2.271 54.261 52.037 -0.079 0.000 0.636 37 A CB -0.751 18.219 19.000 -0.049 0.000 0.815 37 A HN 0.868 nan 8.150 nan 0.000 0.449 38 D N -2.259 118.089 120.400 -0.087 0.000 2.336 38 D HA 0.176 4.818 4.640 0.002 0.000 0.228 38 D C -0.241 175.983 176.300 -0.127 0.000 1.120 38 D CA 0.448 54.396 54.000 -0.087 0.000 0.839 38 D CB -0.263 40.501 40.800 -0.060 0.000 0.932 38 D HN 0.292 nan 8.370 nan 0.000 0.509 39 D N -0.599 119.693 120.400 -0.180 0.000 3.046 39 D HA -0.170 4.471 4.640 0.002 0.000 0.210 39 D C 0.055 176.143 176.300 -0.353 0.000 1.124 39 D CA 1.605 55.443 54.000 -0.269 0.000 0.986 39 D CB -1.679 38.992 40.800 -0.214 0.000 1.118 39 D HN 0.606 nan 8.370 nan 0.000 0.416 40 T N -3.560 110.837 114.554 -0.262 0.000 2.881 40 T HA 0.483 4.834 4.350 0.002 0.000 0.278 40 T C 0.184 174.722 174.700 -0.271 0.000 0.982 40 T CA -0.672 61.284 62.100 -0.241 0.000 0.989 40 T CB 0.951 69.772 68.868 -0.078 0.000 1.058 40 T HN 0.184 nan 8.240 nan 0.000 0.529 41 W N 1.131 122.384 121.300 -0.079 0.000 2.387 41 W HA 0.392 5.054 4.660 0.003 0.000 0.310 41 W C 0.678 177.266 176.519 0.115 0.000 1.181 41 W CA -0.648 56.666 57.345 -0.052 0.000 1.333 41 W CB 0.474 29.764 29.460 -0.284 0.000 1.286 41 W HN 0.764 nan 8.180 nan 0.000 0.455 42 E N 5.631 126.080 120.200 0.414 0.000 2.200 42 E HA 0.245 4.597 4.350 0.002 0.000 0.283 42 E C -2.130 174.757 176.600 0.478 0.000 1.015 42 E CA -2.407 54.203 56.400 0.350 0.000 0.819 42 E CB 1.012 30.836 29.700 0.206 0.000 1.081 42 E HN 0.007 nan 8.360 nan 0.000 0.397 43 P HA -0.060 nan 4.420 nan 0.000 0.262 43 P C -0.984 176.387 177.300 0.118 0.000 1.182 43 P CA 0.484 63.654 63.100 0.117 0.000 0.761 43 P CB 0.286 32.035 31.700 0.082 0.000 0.795 44 F N 3.565 123.441 119.950 -0.123 0.000 2.549 44 F HA 0.582 5.110 4.527 0.002 0.000 0.275 44 F C 0.060 175.824 175.800 -0.061 0.000 0.990 44 F CA 0.519 58.514 58.000 -0.010 0.000 1.274 44 F CB 0.409 39.486 39.000 0.127 0.000 1.064 44 F HN 0.368 nan 8.300 nan 0.000 0.715 45 A N -0.172 122.554 122.820 -0.158 0.000 2.605 45 A HA 0.662 4.983 4.320 0.002 0.000 0.294 45 A C -1.153 176.301 177.584 -0.217 0.000 1.062 45 A CA 0.076 51.970 52.037 -0.238 0.000 0.682 45 A CB 0.729 19.609 19.000 -0.200 0.000 1.278 45 A HN 0.503 nan 8.150 nan 0.000 0.410 46 S N -0.368 115.192 115.700 -0.233 0.000 2.570 46 S HA 0.978 5.449 4.470 0.002 0.000 0.270 46 S C -0.199 174.262 174.600 -0.232 0.000 1.149 46 S CA -0.046 57.981 58.200 -0.288 0.000 0.837 46 S CB 1.358 64.297 63.200 -0.433 0.000 1.124 46 S HN 2.623 nan 8.310 nan 0.000 0.465 47 G N 0.592 109.250 108.800 -0.236 0.000 2.489 47 G HA2 0.575 4.536 3.960 0.002 0.000 0.305 47 G HA3 0.575 4.536 3.960 0.002 0.000 0.305 47 G C -2.269 172.545 174.900 -0.144 0.000 1.311 47 G CA -0.866 44.135 45.100 -0.164 0.000 0.813 47 G HN 0.700 nan 8.290 nan 0.000 0.480 48 K N 0.464 120.806 120.400 -0.096 0.000 2.371 48 K HA 0.583 4.904 4.320 0.002 0.000 0.251 48 K C -0.017 176.550 176.600 -0.055 0.000 0.934 48 K CA -0.577 55.667 56.287 -0.071 0.000 0.798 48 K CB 2.093 34.561 32.500 -0.053 0.000 1.204 48 K HN 0.827 nan 8.250 nan 0.000 0.427 49 T N -0.909 113.612 114.554 -0.054 0.000 2.900 49 T HA 0.088 4.439 4.350 0.002 0.000 0.307 49 T C 0.868 175.556 174.700 -0.019 0.000 1.065 49 T CA -0.617 61.456 62.100 -0.045 0.000 1.105 49 T CB 0.880 69.711 68.868 -0.062 0.000 0.979 49 T HN 0.573 nan 8.240 nan 0.000 0.544 50 S N 1.238 116.939 115.700 0.001 0.000 2.652 50 S HA 0.173 4.644 4.470 0.002 0.000 0.267 50 S C 1.312 175.919 174.600 0.011 0.000 1.201 50 S CA -0.139 58.069 58.200 0.014 0.000 0.996 50 S CB 0.401 63.626 63.200 0.041 0.000 1.054 50 S HN 0.901 nan 8.310 nan 0.000 0.561 51 E N 0.441 120.648 120.200 0.012 0.000 2.333 51 E HA -0.097 4.255 4.350 0.002 0.000 0.198 51 E C 1.464 178.074 176.600 0.017 0.000 1.007 51 E CA 1.345 57.753 56.400 0.012 0.000 0.845 51 E CB -0.517 29.188 29.700 0.008 0.000 0.766 51 E HN 0.631 nan 8.360 nan 0.000 0.507 52 S N -0.827 114.886 115.700 0.022 0.000 2.577 52 S HA 0.349 4.821 4.470 0.002 0.000 0.219 52 S C 1.632 176.244 174.600 0.020 0.000 0.962 52 S CA -0.134 58.082 58.200 0.027 0.000 0.921 52 S CB 0.041 63.265 63.200 0.039 0.000 0.789 52 S HN 0.642 nan 8.310 nan 0.000 0.497 53 G N 0.804 109.608 108.800 0.007 0.000 2.155 53 G HA2 -0.251 3.711 3.960 0.002 0.000 0.257 53 G HA3 -0.251 3.711 3.960 0.002 0.000 0.257 53 G C -0.292 174.589 174.900 -0.033 0.000 0.983 53 G CA 0.325 45.414 45.100 -0.018 0.000 0.676 53 G HN 0.631 nan 8.290 nan 0.000 0.528 54 E N -0.640 119.554 120.200 -0.009 0.000 2.204 54 E HA 0.652 5.003 4.350 0.002 0.000 0.276 54 E C -0.408 176.154 176.600 -0.062 0.000 0.974 54 E CA -0.792 55.576 56.400 -0.052 0.000 0.815 54 E CB 2.114 31.835 29.700 0.035 0.000 1.119 54 E HN 0.155 nan 8.360 nan 0.000 0.393 55 L N 4.340 125.450 121.223 -0.188 0.000 2.377 55 L HA 0.343 4.685 4.340 0.002 0.000 0.270 55 L C -0.850 175.871 176.870 -0.248 0.000 0.991 55 L CA -0.447 54.310 54.840 -0.138 0.000 0.851 55 L CB 0.579 42.567 42.059 -0.117 0.000 1.218 55 L HN 0.619 nan 8.230 nan 0.000 0.420 56 H N 2.668 121.702 119.070 -0.060 0.000 2.615 56 H HA 0.351 4.908 4.556 0.002 0.000 0.346 56 H C 0.763 176.050 175.328 -0.068 0.000 1.200 56 H CA 0.315 56.328 56.048 -0.059 0.000 1.264 56 H CB 2.075 31.809 29.762 -0.047 0.000 1.699 56 H HN 0.796 nan 8.280 nan 0.000 0.567 57 G N 0.793 109.629 108.800 0.060 0.000 2.153 57 G HA2 -0.268 3.694 3.960 0.002 0.000 0.252 57 G HA3 -0.268 3.694 3.960 0.002 0.000 0.252 57 G C 1.059 175.926 174.900 -0.054 0.000 0.994 57 G CA 0.567 45.668 45.100 0.001 0.000 0.698 57 G HN 0.534 nan 8.290 nan 0.000 0.521 58 L N -0.990 120.183 121.223 -0.083 0.000 2.093 58 L HA 0.186 4.528 4.340 0.002 0.000 0.208 58 L C 1.721 178.502 176.870 -0.149 0.000 1.085 58 L CA 2.058 56.827 54.840 -0.120 0.000 0.755 58 L CB -0.001 41.983 42.059 -0.125 0.000 0.904 58 L HN 0.482 nan 8.230 nan 0.000 0.435 59 T N -2.372 112.105 114.554 -0.129 0.000 2.731 59 T HA 0.414 4.765 4.350 0.002 0.000 0.300 59 T C -0.908 173.767 174.700 -0.041 0.000 1.283 59 T CA -0.284 61.745 62.100 -0.119 0.000 1.005 59 T CB 1.638 70.466 68.868 -0.067 0.000 1.420 59 T HN 0.137 nan 8.240 nan 0.000 0.503 60 T N -0.937 113.632 114.554 0.024 0.000 2.932 60 T HA 0.511 4.863 4.350 0.002 0.000 0.289 60 T C 1.015 175.809 174.700 0.157 0.000 1.039 60 T CA -0.559 61.580 62.100 0.064 0.000 1.024 60 T CB 1.742 70.637 68.868 0.044 0.000 1.090 60 T HN 0.735 nan 8.240 nan 0.000 0.496 61 E N 0.617 120.905 120.200 0.147 0.000 2.097 61 E HA -0.230 4.121 4.350 0.002 0.000 0.196 61 E C 1.809 178.529 176.600 0.200 0.000 1.000 61 E CA 1.775 58.292 56.400 0.195 0.000 0.804 61 E CB 0.048 29.829 29.700 0.135 0.000 0.740 61 E HN 0.770 nan 8.360 nan 0.000 0.454 62 E N 0.236 120.524 120.200 0.146 0.000 2.285 62 E HA -0.162 4.190 4.350 0.002 0.000 0.194 62 E C 1.527 178.226 176.600 0.165 0.000 0.997 62 E CA 0.768 57.246 56.400 0.130 0.000 0.845 62 E CB -0.142 29.610 29.700 0.086 0.000 0.782 62 E HN 0.459 nan 8.360 nan 0.000 0.491 63 E N -0.026 120.297 120.200 0.206 0.000 2.170 63 E HA -0.019 4.332 4.350 0.002 0.000 0.191 63 E C -0.004 176.909 176.600 0.523 0.000 0.981 63 E CA 0.068 56.633 56.400 0.276 0.000 0.830 63 E CB 0.001 29.795 29.700 0.157 0.000 0.775 63 E HN 0.069 nan 8.360 nan 0.000 0.470 64 F N 2.875 123.004 119.950 0.297 0.000 2.626 64 F HA 0.115 4.643 4.527 0.002 0.000 0.353 64 F C 0.140 176.042 175.800 0.172 0.000 1.230 64 F CA -1.351 56.812 58.000 0.272 0.000 1.298 64 F CB -0.466 38.627 39.000 0.156 0.000 1.670 64 F HN -0.321 nan 8.300 nan 0.000 0.633 65 V N 0.830 120.842 119.914 0.165 0.000 3.336 65 V HA 0.384 4.505 4.120 0.002 0.000 0.304 65 V C 0.464 176.516 176.094 -0.070 0.000 1.073 65 V CA -1.164 61.152 62.300 0.027 0.000 1.074 65 V CB 0.552 32.425 31.823 0.082 0.000 1.161 65 V HN 0.449 nan 8.190 nan 0.000 0.460 66 E N 0.763 120.923 120.200 -0.065 0.000 2.437 66 E HA 0.463 4.814 4.350 0.002 0.000 0.263 66 E C 0.362 176.935 176.600 -0.045 0.000 1.030 66 E CA 0.954 57.319 56.400 -0.059 0.000 0.934 66 E CB 0.508 30.186 29.700 -0.037 0.000 0.943 66 E HN 1.187 nan 8.360 nan 0.000 0.444 67 G N 1.387 110.156 108.800 -0.050 0.000 2.333 67 G HA2 0.233 4.194 3.960 0.002 0.000 0.288 67 G HA3 0.233 4.194 3.960 0.002 0.000 0.288 67 G C -1.463 173.285 174.900 -0.254 0.000 1.286 67 G CA -1.050 43.926 45.100 -0.208 0.000 0.865 67 G HN 0.389 nan 8.290 nan 0.000 0.506 68 I N 0.789 121.122 120.570 -0.394 0.000 2.354 68 I HA 0.491 4.663 4.170 0.002 0.000 0.292 68 I C -1.030 174.855 176.117 -0.386 0.000 0.989 68 I CA -0.640 60.501 61.300 -0.265 0.000 1.188 68 I CB 1.443 39.360 38.000 -0.139 0.000 1.342 68 I HN 0.392 nan 8.210 nan 0.000 0.457 69 Y N 4.869 124.931 120.300 -0.396 0.000 2.468 69 Y HA 0.480 5.032 4.550 0.002 0.000 0.342 69 Y C -0.045 175.627 175.900 -0.380 0.000 1.021 69 Y CA -0.835 57.000 58.100 -0.441 0.000 1.079 69 Y CB 1.936 39.816 38.460 -0.966 0.000 1.226 69 Y HN 0.383 nan 8.280 nan 0.000 0.460 70 K N 2.083 122.365 120.400 -0.197 0.000 2.323 70 K HA 0.673 4.995 4.320 0.002 0.000 0.259 70 K C -1.862 174.707 176.600 -0.052 0.000 0.947 70 K CA -0.603 55.471 56.287 -0.356 0.000 0.819 70 K CB 1.203 32.992 32.500 -1.185 0.000 1.109 70 K HN 0.527 nan 8.250 nan 0.000 0.429 71 V N 4.216 124.148 119.914 0.029 0.000 2.364 71 V HA 0.212 4.334 4.120 0.002 0.000 0.272 71 V C -0.226 175.866 176.094 -0.004 0.000 1.036 71 V CA -0.534 61.803 62.300 0.063 0.000 0.880 71 V CB 1.128 33.017 31.823 0.110 0.000 0.991 71 V HN 0.801 nan 8.190 nan 0.000 0.460 72 E N 5.533 125.745 120.200 0.020 0.000 2.113 72 E HA 0.492 4.843 4.350 0.002 0.000 0.273 72 E C -1.143 175.450 176.600 -0.011 0.000 0.924 72 E CA -0.574 55.796 56.400 -0.050 0.000 0.764 72 E CB 1.121 30.767 29.700 -0.089 0.000 1.104 72 E HN 0.650 nan 8.360 nan 0.000 0.406 73 I N 3.701 124.252 120.570 -0.031 0.000 2.336 73 I HA 0.126 4.297 4.170 0.002 0.000 0.292 73 I C -0.113 176.009 176.117 0.008 0.000 0.991 73 I CA -0.818 60.465 61.300 -0.029 0.000 1.227 73 I CB 1.298 39.239 38.000 -0.098 0.000 1.366 73 I HN 0.504 nan 8.210 nan 0.000 0.466 74 D N 4.687 125.105 120.400 0.029 0.000 2.374 74 D HA 0.071 4.713 4.640 0.002 0.000 0.240 74 D C 0.931 177.206 176.300 -0.042 0.000 1.229 74 D CA -0.306 53.726 54.000 0.053 0.000 0.895 74 D CB 0.784 41.631 40.800 0.079 0.000 1.046 74 D HN 0.651 nan 8.370 nan 0.000 0.498 75 T N 0.399 114.923 114.554 -0.049 0.000 3.092 75 T HA 0.088 4.440 4.350 0.002 0.000 0.258 75 T C 1.528 176.245 174.700 0.029 0.000 1.031 75 T CA -0.377 61.686 62.100 -0.061 0.000 0.925 75 T CB 0.095 69.006 68.868 0.071 0.000 1.036 75 T HN 0.324 nan 8.240 nan 0.000 0.544 76 K N 2.733 123.117 120.400 -0.028 0.000 1.987 76 K HA -0.165 4.156 4.320 0.002 0.000 0.216 76 K C 2.110 178.730 176.600 0.033 0.000 1.051 76 K CA 2.217 58.483 56.287 -0.035 0.000 0.942 76 K CB -0.271 32.179 32.500 -0.082 0.000 0.722 76 K HN 0.465 nan 8.250 nan 0.000 0.444 77 S N -1.133 114.581 115.700 0.024 0.000 2.557 77 S HA 0.019 4.490 4.470 0.002 0.000 0.223 77 S C 1.464 176.060 174.600 -0.007 0.000 0.969 77 S CA -0.498 57.715 58.200 0.022 0.000 0.927 77 S CB -0.187 63.014 63.200 0.001 0.000 0.806 77 S HN 0.432 nan 8.310 nan 0.000 0.489 78 Y N 1.682 121.881 120.300 -0.168 0.000 2.256 78 Y HA -0.054 4.497 4.550 0.001 0.000 0.288 78 Y C 1.192 176.865 175.900 -0.379 0.000 1.155 78 Y CA 1.655 59.529 58.100 -0.376 0.000 1.203 78 Y CB -0.079 37.963 38.460 -0.697 0.000 0.980 78 Y HN 0.415 nan 8.280 nan 0.000 0.530 79 W N 0.239 121.546 121.300 0.011 0.000 2.966 79 W HA 0.190 4.852 4.660 0.003 0.000 0.406 79 W C 1.763 178.260 176.519 -0.036 0.000 1.027 79 W CA -0.437 56.885 57.345 -0.038 0.000 1.930 79 W CB -0.150 29.351 29.460 0.068 0.000 1.144 79 W HN 0.036 nan 8.180 nan 0.000 0.626 80 K N 1.525 121.985 120.400 0.101 0.000 2.074 80 K HA -0.202 4.119 4.320 0.002 0.000 0.209 80 K C 1.910 178.536 176.600 0.044 0.000 1.048 80 K CA 1.882 58.208 56.287 0.064 0.000 0.926 80 K CB -0.028 32.483 32.500 0.018 0.000 0.713 80 K HN 0.046 nan 8.250 nan 0.000 0.444 81 A N 0.885 123.708 122.820 0.005 0.000 2.121 81 A HA -0.039 4.282 4.320 0.002 0.000 0.218 81 A C 1.911 179.515 177.584 0.034 0.000 1.154 81 A CA 0.747 52.784 52.037 -0.001 0.000 0.679 81 A CB -0.205 18.769 19.000 -0.044 0.000 0.795 81 A HN 0.294 nan 8.150 nan 0.000 0.458 82 L N -1.366 119.906 121.223 0.081 0.000 2.558 82 L HA 0.120 4.462 4.340 0.002 0.000 0.225 82 L C 1.641 178.558 176.870 0.079 0.000 1.128 82 L CA 0.727 55.624 54.840 0.096 0.000 0.868 82 L CB -0.496 41.656 42.059 0.156 0.000 1.006 82 L HN 0.593 nan 8.230 nan 0.000 0.454 83 G N 1.578 110.425 108.800 0.078 0.000 2.176 83 G HA2 -0.285 3.677 3.960 0.002 0.000 0.252 83 G HA3 -0.285 3.677 3.960 0.002 0.000 0.252 83 G C -0.022 174.923 174.900 0.076 0.000 1.024 83 G CA 0.071 45.210 45.100 0.064 0.000 0.755 83 G HN 0.345 nan 8.290 nan 0.000 0.507 84 I N 1.209 121.845 120.570 0.109 0.000 2.465 84 I HA 0.472 4.644 4.170 0.002 0.000 0.291 84 I C 0.526 176.734 176.117 0.152 0.000 1.014 84 I CA -0.778 60.597 61.300 0.124 0.000 1.093 84 I CB 2.216 40.282 38.000 0.109 0.000 1.267 84 I HN 0.243 nan 8.210 nan 0.000 0.431 85 S N 6.714 122.501 115.700 0.145 0.000 2.499 85 S HA 0.585 5.056 4.470 0.002 0.000 0.279 85 S C -2.311 172.334 174.600 0.075 0.000 1.219 85 S CA -1.195 57.076 58.200 0.118 0.000 1.062 85 S CB 0.980 64.234 63.200 0.090 0.000 0.978 85 S HN 0.370 nan 8.310 nan 0.000 0.489 86 P HA 0.189 nan 4.420 nan 0.000 0.279 86 P C 1.152 178.165 177.300 -0.478 0.000 1.282 86 P CA -0.828 62.093 63.100 -0.297 0.000 0.788 86 P CB 0.535 32.226 31.700 -0.015 0.000 1.139 87 M N -1.796 117.322 119.600 -0.803 0.000 2.358 87 M HA -0.024 4.458 4.480 0.002 0.000 0.264 87 M C 0.178 176.455 176.300 -0.038 0.000 1.064 87 M CA 1.686 56.707 55.300 -0.465 0.000 1.093 87 M CB -0.705 31.685 32.600 -0.351 0.000 1.401 87 M HN 0.376 nan 8.290 nan 0.000 0.440 88 H N 0.253 119.241 119.070 -0.138 0.000 3.060 88 H HA 0.151 4.708 4.556 0.002 0.000 0.330 88 H C -0.092 175.176 175.328 -0.099 0.000 1.305 88 H CA -0.467 55.531 56.048 -0.084 0.000 1.209 88 H CB 1.101 30.845 29.762 -0.031 0.000 1.913 88 H HN 0.176 nan 8.280 nan 0.000 0.534 89 E N 1.842 121.595 120.200 -0.745 0.000 2.409 89 E HA -0.066 4.285 4.350 0.002 0.000 0.198 89 E C -0.422 175.719 176.600 -0.764 0.000 1.024 89 E CA 0.975 56.951 56.400 -0.707 0.000 0.861 89 E CB 0.111 29.364 29.700 -0.745 0.000 0.788 89 E HN 0.652 nan 8.360 nan 0.000 0.521 90 H N -0.576 118.199 119.070 -0.491 0.000 2.865 90 H HA 0.669 5.226 4.556 0.002 0.000 0.372 90 H C -1.038 174.293 175.328 0.005 0.000 1.173 90 H CA -0.721 55.231 56.048 -0.159 0.000 1.147 90 H CB 1.860 31.566 29.762 -0.093 0.000 1.805 90 H HN 0.148 nan 8.280 nan 0.000 0.553 91 A N 1.550 124.401 122.820 0.050 0.000 2.271 91 A HA 0.511 4.832 4.320 0.002 0.000 0.317 91 A C -0.672 176.802 177.584 -0.183 0.000 1.245 91 A CA -0.588 51.334 52.037 -0.191 0.000 0.857 91 A CB 0.390 19.183 19.000 -0.347 0.000 1.175 91 A HN 0.744 nan 8.150 nan 0.000 0.512 92 E N 0.857 120.952 120.200 -0.176 0.000 2.199 92 E HA 0.580 4.931 4.350 0.002 0.000 0.269 92 E C -1.162 175.407 176.600 -0.052 0.000 0.899 92 E CA -0.449 55.898 56.400 -0.089 0.000 0.772 92 E CB 2.367 32.044 29.700 -0.039 0.000 1.155 92 E HN 0.367 nan 8.360 nan 0.000 0.408 93 V N 3.193 123.105 119.914 -0.005 0.000 2.487 93 V HA 0.402 4.523 4.120 0.002 0.000 0.298 93 V C -0.623 175.551 176.094 0.134 0.000 1.028 93 V CA -0.911 61.453 62.300 0.107 0.000 0.860 93 V CB 1.707 33.611 31.823 0.135 0.000 0.991 93 V HN 0.426 nan 8.190 nan 0.000 0.427 94 V N 6.026 126.034 119.914 0.157 0.000 2.435 94 V HA 0.647 4.769 4.120 0.002 0.000 0.290 94 V C -0.437 175.819 176.094 0.272 0.000 1.030 94 V CA -0.464 61.925 62.300 0.147 0.000 0.881 94 V CB 1.273 33.180 31.823 0.139 0.000 0.983 94 V HN 0.808 nan 8.190 nan 0.000 0.445 95 F N 1.268 121.305 119.950 0.146 0.000 2.588 95 F HA 0.804 5.333 4.527 0.002 0.000 0.314 95 F C -0.245 175.647 175.800 0.154 0.000 1.069 95 F CA -0.829 57.258 58.000 0.145 0.000 0.931 95 F CB 1.601 40.686 39.000 0.142 0.000 1.260 95 F HN 0.270 nan 8.300 nan 0.000 0.465 96 T N 2.607 117.313 114.554 0.253 0.000 2.749 96 T HA 0.726 5.077 4.350 0.002 0.000 0.287 96 T C -0.141 174.709 174.700 0.249 0.000 0.970 96 T CA -0.264 61.922 62.100 0.143 0.000 0.980 96 T CB 0.988 69.926 68.868 0.116 0.000 0.924 96 T HN 0.935 nan 8.240 nan 0.000 0.456 97 A N 3.321 126.225 122.820 0.139 0.000 2.311 97 A HA 0.724 5.045 4.320 0.002 0.000 0.334 97 A C 0.592 178.208 177.584 0.054 0.000 1.139 97 A CA -0.859 51.244 52.037 0.109 0.000 0.830 97 A CB 0.119 19.014 19.000 -0.175 0.000 1.234 97 A HN 0.979 nan 8.150 nan 0.000 0.483 98 N N 0.030 118.787 118.700 0.095 0.000 2.776 98 N HA -0.148 4.593 4.740 0.002 0.000 0.249 98 N C -0.348 175.182 175.510 0.034 0.000 1.111 98 N CA 0.739 53.807 53.050 0.031 0.000 0.711 98 N CB -0.646 37.757 38.487 -0.140 0.000 1.065 98 N HN 0.713 nan 8.380 nan 0.000 0.556 99 D N -0.797 119.641 120.400 0.063 0.000 2.417 99 D HA -0.083 4.558 4.640 0.002 0.000 0.225 99 D C 1.085 177.401 176.300 0.026 0.000 0.983 99 D CA 1.350 55.374 54.000 0.040 0.000 0.949 99 D CB 0.133 40.962 40.800 0.048 0.000 0.879 99 D HN 0.492 nan 8.370 nan 0.000 0.520 100 S N -1.506 114.210 115.700 0.027 0.000 3.829 100 S HA 0.489 4.960 4.470 0.002 0.000 0.201 100 S C 0.961 175.572 174.600 0.019 0.000 1.005 100 S CA 0.087 58.299 58.200 0.021 0.000 0.935 100 S CB 1.180 64.393 63.200 0.021 0.000 1.181 100 S HN 0.359 nan 8.310 nan 0.000 0.622 101 G N 1.636 110.450 108.800 0.023 0.000 2.911 101 G HA2 0.568 4.529 3.960 0.002 0.000 0.299 101 G HA3 0.568 4.529 3.960 0.002 0.000 0.299 101 G C -3.183 171.739 174.900 0.036 0.000 1.283 101 G CA -1.211 43.905 45.100 0.026 0.000 0.805 101 G HN 0.140 nan 8.290 nan 0.000 0.548 102 P HA 0.072 nan 4.420 nan 0.000 0.257 102 P C -0.760 176.592 177.300 0.087 0.000 1.162 102 P CA 0.437 63.586 63.100 0.082 0.000 0.762 102 P CB 0.452 32.202 31.700 0.083 0.000 0.753 103 R N 3.469 124.053 120.500 0.140 0.000 2.711 103 R HA 0.446 4.788 4.340 0.002 0.000 0.284 103 R C 0.600 177.024 176.300 0.205 0.000 0.968 103 R CA -1.029 55.129 56.100 0.096 0.000 0.924 103 R CB 1.750 32.060 30.300 0.015 0.000 1.162 103 R HN 0.480 nan 8.270 nan 0.000 0.465 104 R N 1.765 122.305 120.500 0.068 0.000 2.297 104 R HA 0.346 4.687 4.340 0.002 0.000 0.308 104 R C -0.679 175.598 176.300 -0.039 0.000 1.029 104 R CA -0.382 55.787 56.100 0.116 0.000 0.929 104 R CB 0.889 31.217 30.300 0.047 0.000 1.046 104 R HN 0.412 nan 8.270 nan 0.000 0.461 105 Y N 0.324 120.619 120.300 -0.008 0.000 2.377 105 Y HA 0.284 4.835 4.550 0.002 0.000 0.339 105 Y C 0.308 176.102 175.900 -0.176 0.000 1.011 105 Y CA -0.396 57.620 58.100 -0.139 0.000 1.093 105 Y CB 2.443 40.738 38.460 -0.276 0.000 1.201 105 Y HN 0.421 nan 8.280 nan 0.000 0.455 106 T N 5.189 119.698 114.554 -0.075 0.000 2.812 106 T HA 0.495 4.847 4.350 0.002 0.000 0.282 106 T C -0.701 173.940 174.700 -0.099 0.000 0.990 106 T CA -0.550 61.497 62.100 -0.090 0.000 0.960 106 T CB 0.493 69.312 68.868 -0.081 0.000 0.948 106 T HN 0.234 nan 8.240 nan 0.000 0.438 107 I N 3.255 123.760 120.570 -0.108 0.000 2.328 107 I HA 0.523 4.694 4.170 0.002 0.000 0.287 107 I C 0.382 176.466 176.117 -0.055 0.000 1.012 107 I CA -0.987 60.264 61.300 -0.083 0.000 1.195 107 I CB 0.561 38.515 38.000 -0.078 0.000 1.350 107 I HN 0.658 nan 8.210 nan 0.000 0.464 108 A N 5.863 128.666 122.820 -0.028 0.000 2.271 108 A HA 0.842 5.164 4.320 0.002 0.000 0.317 108 A C -0.090 177.504 177.584 0.015 0.000 1.245 108 A CA -0.496 51.533 52.037 -0.014 0.000 0.857 108 A CB 0.899 19.895 19.000 -0.007 0.000 1.175 108 A HN 0.804 nan 8.150 nan 0.000 0.512 109 A N 3.292 126.118 122.820 0.009 0.000 2.332 109 A HA 0.670 4.991 4.320 0.002 0.000 0.300 109 A C -0.632 176.983 177.584 0.052 0.000 1.153 109 A CA -0.509 51.550 52.037 0.036 0.000 0.764 109 A CB 0.308 19.299 19.000 -0.015 0.000 1.174 109 A HN 0.732 nan 8.150 nan 0.000 0.467 110 M N 2.997 122.657 119.600 0.100 0.000 2.105 110 M HA 0.429 4.911 4.480 0.002 0.000 0.350 110 M C -0.612 175.796 176.300 0.180 0.000 1.308 110 M CA 0.548 55.919 55.300 0.119 0.000 1.108 110 M CB 0.411 33.077 32.600 0.109 0.000 1.622 110 M HN 0.508 nan 8.290 nan 0.000 0.468 111 L N 1.854 123.204 121.223 0.211 0.000 2.341 111 L HA 0.734 5.075 4.340 0.002 0.000 0.278 111 L C -0.209 176.893 176.870 0.388 0.000 1.005 111 L CA -0.471 54.565 54.840 0.327 0.000 0.818 111 L CB 1.968 44.246 42.059 0.365 0.000 1.259 111 L HN 0.618 nan 8.230 nan 0.000 0.418 112 S N 1.861 117.641 115.700 0.134 0.000 2.632 112 S HA 0.463 4.935 4.470 0.002 0.000 0.289 112 S C -2.059 172.151 174.600 -0.650 0.000 1.115 112 S CA -1.007 57.025 58.200 -0.281 0.000 0.889 112 S CB 2.411 65.544 63.200 -0.112 0.000 1.116 112 S HN 0.360 nan 8.310 nan 0.000 0.486 113 P HA -0.047 nan 4.420 nan 0.000 0.218 113 P C 0.003 177.015 177.300 -0.480 0.000 1.148 113 P CA 1.476 64.112 63.100 -0.773 0.000 0.822 113 P CB 0.057 31.463 31.700 -0.490 0.000 0.784 114 Y N -2.735 117.464 120.300 -0.168 0.000 2.675 114 Y HA 0.405 4.957 4.550 0.002 0.000 0.248 114 Y C 0.743 176.621 175.900 -0.037 0.000 1.161 114 Y CA -0.137 57.928 58.100 -0.060 0.000 1.203 114 Y CB 0.766 39.186 38.460 -0.066 0.000 1.262 114 Y HN -0.198 nan 8.280 nan 0.000 0.544 115 S N -0.002 115.734 115.700 0.060 0.000 2.595 115 S HA 0.717 5.189 4.470 0.002 0.000 0.281 115 S C -1.715 172.969 174.600 0.141 0.000 1.117 115 S CA -0.476 57.746 58.200 0.037 0.000 0.873 115 S CB 1.169 64.379 63.200 0.017 0.000 1.108 115 S HN 0.208 nan 8.310 nan 0.000 0.477 116 Y N -0.636 119.686 120.300 0.035 0.000 2.558 116 Y HA 0.769 5.320 4.550 0.002 0.000 0.333 116 Y C -1.114 174.813 175.900 0.046 0.000 1.125 116 Y CA -0.874 57.257 58.100 0.051 0.000 1.039 116 Y CB 0.961 39.464 38.460 0.071 0.000 1.331 116 Y HN 0.373 nan 8.280 nan 0.000 0.456 117 S N 2.022 117.869 115.700 0.245 0.000 2.498 117 S HA 0.662 5.133 4.470 0.002 0.000 0.317 117 S C -0.823 173.916 174.600 0.230 0.000 1.090 117 S CA -0.646 57.647 58.200 0.154 0.000 1.089 117 S CB 1.281 64.534 63.200 0.088 0.000 0.997 117 S HN 0.816 nan 8.310 nan 0.000 0.470 118 T N 0.309 115.002 114.554 0.232 0.000 2.848 118 T HA 0.718 5.069 4.350 0.002 0.000 0.285 118 T C -0.543 174.228 174.700 0.117 0.000 0.995 118 T CA -0.706 61.507 62.100 0.189 0.000 0.970 118 T CB 1.483 70.500 68.868 0.247 0.000 0.976 118 T HN 0.333 nan 8.240 nan 0.000 0.441 119 T N 2.223 116.820 114.554 0.073 0.000 2.841 119 T HA 0.734 5.085 4.350 0.002 0.000 0.283 119 T C -0.369 174.342 174.700 0.018 0.000 1.000 119 T CA -0.723 61.403 62.100 0.045 0.000 0.977 119 T CB 1.500 70.384 68.868 0.027 0.000 0.979 119 T HN 1.040 nan 8.240 nan 0.000 0.446 120 A N 2.724 125.551 122.820 0.012 0.000 2.271 120 A HA 0.708 5.029 4.320 0.002 0.000 0.317 120 A C -0.357 177.188 177.584 -0.065 0.000 1.245 120 A CA -0.580 51.439 52.037 -0.031 0.000 0.857 120 A CB 0.479 19.483 19.000 0.007 0.000 1.175 120 A HN 0.681 nan 8.150 nan 0.000 0.512 121 V N 3.737 123.589 119.914 -0.103 0.000 2.370 121 V HA 0.416 4.537 4.120 0.002 0.000 0.283 121 V C -0.302 175.651 176.094 -0.235 0.000 1.023 121 V CA -0.390 61.836 62.300 -0.124 0.000 0.857 121 V CB 1.282 33.052 31.823 -0.088 0.000 0.985 121 V HN 0.609 nan 8.190 nan 0.000 0.443 122 V N 4.534 124.281 119.914 -0.278 0.000 2.444 122 V HA 0.677 4.799 4.120 0.002 0.000 0.294 122 V C 0.148 176.078 176.094 -0.273 0.000 1.022 122 V CA -0.378 61.639 62.300 -0.470 0.000 0.850 122 V CB 2.011 33.495 31.823 -0.564 0.000 0.992 122 V HN 1.007 nan 8.190 nan 0.000 0.426 123 T N 1.417 115.830 114.554 -0.234 0.000 2.893 123 T HA 0.601 4.953 4.350 0.002 0.000 0.291 123 T C -0.643 174.005 174.700 -0.086 0.000 1.028 123 T CA -0.715 61.311 62.100 -0.123 0.000 0.995 123 T CB 2.184 71.003 68.868 -0.082 0.000 1.051 123 T HN 0.621 nan 8.240 nan 0.000 0.470 124 N N 0.000 118.669 118.700 -0.052 0.000 1.763 124 N HA 0.000 4.741 4.740 0.002 0.000 0.220 124 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 124 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667