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 3grg_1_C 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 0.000 175.014 174.990 0.040 0.000 1.270 10 C CA 0.000 59.042 59.018 0.040 0.000 1.963 10 C CB 0.000 27.781 27.740 0.068 0.000 2.134 11 P HA 0.032 nan 4.420 nan 0.000 0.221 11 P C 0.095 177.382 177.300 -0.022 0.000 1.150 11 P CA 0.908 64.070 63.100 0.103 0.000 0.800 11 P CB 0.466 32.278 31.700 0.186 0.000 0.787 12 L N -0.484 120.626 121.223 -0.188 0.000 2.516 12 L HA 0.484 4.860 4.340 0.060 0.000 0.267 12 L C -1.421 175.347 176.870 -0.170 0.000 0.957 12 L CA -0.558 54.123 54.840 -0.265 0.000 0.860 12 L CB 2.037 43.740 42.059 -0.593 0.000 1.265 12 L HN -0.132 nan 8.230 nan 0.000 0.403 13 M N 4.876 124.393 119.600 -0.139 0.000 2.464 13 M HA 0.557 5.073 4.480 0.060 0.000 0.308 13 M C -1.937 174.257 176.300 -0.175 0.000 1.127 13 M CA -0.533 54.658 55.300 -0.182 0.000 0.913 13 M CB 2.354 34.847 32.600 -0.178 0.000 1.689 13 M HN 0.340 nan 8.290 nan 0.000 0.445 14 V N 4.205 123.998 119.914 -0.202 0.000 2.487 14 V HA 0.524 4.680 4.120 0.060 0.000 0.298 14 V C -0.635 175.359 176.094 -0.167 0.000 1.028 14 V CA -0.800 61.407 62.300 -0.154 0.000 0.860 14 V CB 2.068 33.814 31.823 -0.128 0.000 0.991 14 V HN 0.829 nan 8.190 nan 0.000 0.427 15 K N 3.798 124.126 120.400 -0.121 0.000 2.376 15 K HA 0.767 5.123 4.320 0.060 0.000 0.257 15 K C -1.719 174.835 176.600 -0.076 0.000 0.939 15 K CA -0.482 55.744 56.287 -0.102 0.000 0.809 15 K CB 2.051 34.504 32.500 -0.078 0.000 1.121 15 K HN 0.480 nan 8.250 nan 0.000 0.425 16 V N 6.009 125.874 119.914 -0.083 0.000 2.409 16 V HA 0.424 4.580 4.120 0.060 0.000 0.291 16 V C -0.486 175.572 176.094 -0.060 0.000 1.020 16 V CA -0.866 61.383 62.300 -0.085 0.000 0.848 16 V CB 1.215 32.951 31.823 -0.145 0.000 0.990 16 V HN 0.676 nan 8.190 nan 0.000 0.430 17 L N 3.325 124.538 121.223 -0.016 0.000 2.329 17 L HA 0.577 4.953 4.340 0.060 0.000 0.279 17 L C -0.287 176.629 176.870 0.077 0.000 1.014 17 L CA -0.603 54.253 54.840 0.027 0.000 0.814 17 L CB 1.959 44.046 42.059 0.046 0.000 1.257 17 L HN 0.523 nan 8.230 nan 0.000 0.424 18 D N 2.150 122.625 120.400 0.125 0.000 2.352 18 D HA 0.243 4.919 4.640 0.060 0.000 0.245 18 D C 0.639 177.095 176.300 0.261 0.000 1.224 18 D CA -0.082 54.083 54.000 0.274 0.000 0.879 18 D CB 1.929 42.923 40.800 0.323 0.000 1.057 18 D HN 0.637 nan 8.370 nan 0.000 0.491 19 A N 3.416 126.401 122.820 0.275 0.000 2.167 19 A HA 0.007 4.363 4.320 0.060 0.000 0.214 19 A C 1.991 179.665 177.584 0.149 0.000 1.151 19 A CA 0.390 52.529 52.037 0.171 0.000 0.735 19 A CB 0.148 19.228 19.000 0.133 0.000 0.802 19 A HN 0.492 nan 8.150 nan 0.000 0.467 20 V N -0.421 119.619 119.914 0.210 0.000 2.379 20 V HA -0.102 4.054 4.120 0.060 0.000 0.243 20 V C 2.328 178.513 176.094 0.151 0.000 1.035 20 V CA 1.820 64.203 62.300 0.139 0.000 1.035 20 V CB -0.603 31.294 31.823 0.124 0.000 0.673 20 V HN 0.506 nan 8.190 nan 0.000 0.457 21 R N 0.046 120.669 120.500 0.205 0.000 2.312 21 R HA 0.298 4.674 4.340 0.060 0.000 0.205 21 R C 1.312 177.678 176.300 0.110 0.000 0.904 21 R CA 0.589 56.775 56.100 0.143 0.000 1.052 21 R CB 0.337 30.726 30.300 0.147 0.000 1.014 21 R HN 0.545 nan 8.270 nan 0.000 0.503 22 G N 1.960 110.830 108.800 0.116 0.000 2.333 22 G HA2 -0.283 3.713 3.960 0.060 0.000 0.296 22 G HA3 -0.283 3.713 3.960 0.060 0.000 0.296 22 G C -0.158 174.788 174.900 0.077 0.000 1.059 22 G CA 0.541 45.693 45.100 0.086 0.000 1.050 22 G HN 0.430 nan 8.290 nan 0.000 0.508 23 S N -1.534 114.221 115.700 0.092 0.000 2.720 23 S HA 0.901 5.407 4.470 0.060 0.000 0.287 23 S C -3.250 171.393 174.600 0.071 0.000 1.168 23 S CA -1.613 56.632 58.200 0.074 0.000 0.832 23 S CB 2.693 65.940 63.200 0.078 0.000 1.166 23 S HN 0.114 nan 8.310 nan 0.000 0.493 24 P HA 0.455 nan 4.420 nan 0.000 0.275 24 P C -1.159 176.167 177.300 0.043 0.000 1.228 24 P CA -0.254 62.865 63.100 0.031 0.000 0.786 24 P CB 0.410 32.121 31.700 0.018 0.000 0.927 25 A N 3.953 126.766 122.820 -0.011 0.000 2.310 25 A HA 0.410 4.766 4.320 0.060 0.000 0.300 25 A C 0.016 177.567 177.584 -0.055 0.000 1.269 25 A CA -0.315 51.681 52.037 -0.069 0.000 0.909 25 A CB -0.816 17.976 19.000 -0.346 0.000 1.144 25 A HN 0.467 nan 8.150 nan 0.000 0.540 26 I N 2.274 122.863 120.570 0.032 0.000 2.460 26 I HA 0.238 4.444 4.170 0.060 0.000 0.298 26 I C 0.207 176.332 176.117 0.013 0.000 0.989 26 I CA -0.618 60.690 61.300 0.015 0.000 1.173 26 I CB 1.208 39.225 38.000 0.028 0.000 1.338 26 I HN 0.732 nan 8.210 nan 0.000 0.456 27 N N 2.622 121.312 118.700 -0.017 0.000 2.725 27 N HA -0.138 4.638 4.740 0.060 0.000 0.249 27 N C -0.840 174.648 175.510 -0.038 0.000 1.103 27 N CA 0.421 53.457 53.050 -0.024 0.000 0.707 27 N CB -0.884 37.598 38.487 -0.009 0.000 1.043 27 N HN 0.229 nan 8.380 nan 0.000 0.553 28 V N 0.441 120.307 119.914 -0.080 0.000 2.481 28 V HA 0.633 4.789 4.120 0.060 0.000 0.286 28 V C 0.862 176.875 176.094 -0.133 0.000 1.042 28 V CA -0.805 61.422 62.300 -0.121 0.000 0.928 28 V CB 1.717 33.392 31.823 -0.246 0.000 0.986 28 V HN 0.348 nan 8.190 nan 0.000 0.462 29 A N 5.069 127.815 122.820 -0.123 0.000 2.440 29 A HA 0.613 4.969 4.320 0.060 0.000 0.251 29 A C -0.403 177.038 177.584 -0.238 0.000 1.089 29 A CA -0.168 51.755 52.037 -0.190 0.000 0.779 29 A CB 0.367 19.289 19.000 -0.129 0.000 1.022 29 A HN 0.718 nan 8.150 nan 0.000 0.492 30 V N 4.878 124.584 119.914 -0.346 0.000 2.483 30 V HA 0.351 4.507 4.120 0.060 0.000 0.297 30 V C -0.544 175.276 176.094 -0.456 0.000 1.027 30 V CA -0.630 61.502 62.300 -0.281 0.000 0.855 30 V CB 1.384 33.094 31.823 -0.189 0.000 0.995 30 V HN 0.935 nan 8.190 nan 0.000 0.424 31 H N 3.154 122.166 119.070 -0.098 0.000 2.466 31 H HA 0.621 5.231 4.556 0.090 0.000 0.338 31 H C -0.857 174.322 175.328 -0.248 0.000 1.091 31 H CA -0.514 55.402 56.048 -0.220 0.000 1.207 31 H CB 2.436 32.062 29.762 -0.227 0.000 1.466 31 H HN 0.403 nan 8.280 nan 0.000 0.493 32 V N 4.588 124.368 119.914 -0.223 0.000 2.483 32 V HA 0.332 4.488 4.120 0.060 0.000 0.295 32 V C -0.403 175.546 176.094 -0.242 0.000 1.035 32 V CA -0.553 61.711 62.300 -0.060 0.000 0.896 32 V CB 0.914 32.830 31.823 0.154 0.000 0.986 32 V HN 0.483 nan 8.190 nan 0.000 0.447 33 F N 2.540 122.559 119.950 0.115 0.000 2.611 33 F HA 0.752 5.301 4.527 0.038 0.000 0.324 33 F C 0.150 176.046 175.800 0.159 0.000 1.061 33 F CA -0.887 57.217 58.000 0.173 0.000 0.954 33 F CB 1.915 40.954 39.000 0.065 0.000 1.301 33 F HN 0.308 nan 8.300 nan 0.000 0.482 34 R N 1.533 122.252 120.500 0.365 0.000 2.575 34 R HA 0.433 4.809 4.340 0.060 0.000 0.293 34 R C -1.228 175.113 176.300 0.068 0.000 0.983 34 R CA -1.059 54.984 56.100 -0.094 0.000 0.887 34 R CB 1.596 31.602 30.300 -0.489 0.000 1.184 34 R HN 0.521 nan 8.270 nan 0.000 0.445 35 K N 2.935 123.235 120.400 -0.166 0.000 2.412 35 K HA 0.220 4.576 4.320 0.060 0.000 0.284 35 K C -0.825 175.592 176.600 -0.304 0.000 1.046 35 K CA 0.258 56.243 56.287 -0.503 0.000 0.999 35 K CB 0.872 32.923 32.500 -0.748 0.000 0.941 35 K HN 0.625 nan 8.250 nan 0.000 0.474 36 A N 3.788 126.468 122.820 -0.234 0.000 2.239 36 A HA 0.624 4.980 4.320 0.060 0.000 0.303 36 A C 1.211 178.707 177.584 -0.147 0.000 1.114 36 A CA 0.090 52.048 52.037 -0.133 0.000 0.871 36 A CB 0.332 19.298 19.000 -0.056 0.000 1.201 36 A HN 0.860 nan 8.150 nan 0.000 0.506 37 A N 0.144 122.907 122.820 -0.096 0.000 1.892 37 A HA -0.194 4.162 4.320 0.060 0.000 0.218 37 A C 1.307 178.834 177.584 -0.095 0.000 1.188 37 A CA 2.341 54.327 52.037 -0.085 0.000 0.631 37 A CB -0.846 18.122 19.000 -0.054 0.000 0.822 37 A HN 0.892 nan 8.150 nan 0.000 0.447 38 D N -2.308 118.038 120.400 -0.090 0.000 2.319 38 D HA 0.035 4.711 4.640 0.060 0.000 0.230 38 D C 0.404 176.627 176.300 -0.128 0.000 1.094 38 D CA 0.659 54.605 54.000 -0.089 0.000 0.856 38 D CB -0.234 40.528 40.800 -0.064 0.000 0.915 38 D HN 0.441 nan 8.370 nan 0.000 0.517 39 D N -0.661 119.630 120.400 -0.183 0.000 2.911 39 D HA -0.171 4.505 4.640 0.060 0.000 0.199 39 D C -0.211 175.880 176.300 -0.348 0.000 1.041 39 D CA 1.417 55.258 54.000 -0.266 0.000 1.013 39 D CB -1.336 39.341 40.800 -0.204 0.000 1.093 39 D HN 0.535 nan 8.370 nan 0.000 0.431 40 T N -2.607 111.792 114.554 -0.258 0.000 2.847 40 T HA 0.466 4.852 4.350 0.060 0.000 0.279 40 T C 0.251 174.795 174.700 -0.260 0.000 0.984 40 T CA -0.525 61.431 62.100 -0.240 0.000 0.988 40 T CB 0.838 69.658 68.868 -0.081 0.000 1.040 40 T HN 0.205 nan 8.240 nan 0.000 0.528 41 W N 1.785 123.034 121.300 -0.086 0.000 2.387 41 W HA 0.365 5.064 4.660 0.066 0.000 0.310 41 W C 0.484 177.079 176.519 0.127 0.000 1.181 41 W CA -0.813 56.499 57.345 -0.054 0.000 1.333 41 W CB 0.457 29.738 29.460 -0.299 0.000 1.286 41 W HN 0.794 nan 8.180 nan 0.000 0.455 42 E N 4.310 124.766 120.200 0.426 0.000 2.197 42 E HA 0.412 4.798 4.350 0.060 0.000 0.281 42 E C -2.504 174.379 176.600 0.472 0.000 0.995 42 E CA -2.560 54.066 56.400 0.377 0.000 0.808 42 E CB 1.039 30.866 29.700 0.212 0.000 1.093 42 E HN 0.057 nan 8.360 nan 0.000 0.394 43 P HA -0.099 nan 4.420 nan 0.000 0.262 43 P C -1.221 176.133 177.300 0.089 0.000 1.182 43 P CA 0.334 63.448 63.100 0.024 0.000 0.761 43 P CB 0.172 31.883 31.700 0.019 0.000 0.795 44 F N 3.810 123.674 119.950 -0.143 0.000 2.549 44 F HA 0.583 5.143 4.527 0.055 0.000 0.275 44 F C 0.110 175.884 175.800 -0.045 0.000 0.990 44 F CA 0.562 58.559 58.000 -0.005 0.000 1.274 44 F CB 0.364 39.442 39.000 0.130 0.000 1.064 44 F HN 0.361 nan 8.300 nan 0.000 0.715 45 A N -0.241 122.507 122.820 -0.121 0.000 2.608 45 A HA 0.679 5.035 4.320 0.060 0.000 0.292 45 A C -1.204 176.287 177.584 -0.155 0.000 1.066 45 A CA 0.053 51.969 52.037 -0.200 0.000 0.676 45 A CB 0.708 19.578 19.000 -0.217 0.000 1.277 45 A HN 0.487 nan 8.150 nan 0.000 0.413 46 S N -0.692 114.913 115.700 -0.157 0.000 2.570 46 S HA 0.975 5.481 4.470 0.060 0.000 0.270 46 S C -0.218 174.276 174.600 -0.176 0.000 1.149 46 S CA -0.142 57.945 58.200 -0.189 0.000 0.837 46 S CB 1.343 64.451 63.200 -0.153 0.000 1.124 46 S HN 2.608 nan 8.310 nan 0.000 0.465 47 G N 0.531 109.200 108.800 -0.218 0.000 2.430 47 G HA2 0.574 4.570 3.960 0.060 0.000 0.300 47 G HA3 0.574 4.570 3.960 0.060 0.000 0.300 47 G C -2.332 172.463 174.900 -0.175 0.000 1.330 47 G CA -0.910 44.094 45.100 -0.161 0.000 0.813 47 G HN 0.673 nan 8.290 nan 0.000 0.487 48 K N 0.593 120.919 120.400 -0.124 0.000 2.371 48 K HA 0.570 4.926 4.320 0.060 0.000 0.251 48 K C -0.036 176.509 176.600 -0.092 0.000 0.934 48 K CA -0.615 55.606 56.287 -0.111 0.000 0.798 48 K CB 2.115 34.568 32.500 -0.078 0.000 1.204 48 K HN 0.828 nan 8.250 nan 0.000 0.427 49 T N -0.892 113.603 114.554 -0.097 0.000 2.926 49 T HA 0.086 4.472 4.350 0.060 0.000 0.307 49 T C 0.888 175.560 174.700 -0.047 0.000 1.059 49 T CA -0.607 61.443 62.100 -0.084 0.000 1.122 49 T CB 0.805 69.613 68.868 -0.100 0.000 0.972 49 T HN 0.578 nan 8.240 nan 0.000 0.545 50 S N 1.783 117.469 115.700 -0.025 0.000 2.640 50 S HA 0.176 4.682 4.470 0.060 0.000 0.262 50 S C 1.174 175.773 174.600 -0.002 0.000 1.232 50 S CA -0.766 57.434 58.200 -0.000 0.000 0.988 50 S CB 0.290 63.511 63.200 0.034 0.000 1.034 50 S HN 0.738 nan 8.310 nan 0.000 0.569 51 E N 0.832 121.036 120.200 0.006 0.000 2.265 51 E HA -0.086 4.300 4.350 0.060 0.000 0.196 51 E C 1.990 178.597 176.600 0.012 0.000 0.996 51 E CA 1.404 57.808 56.400 0.008 0.000 0.832 51 E CB -0.633 29.071 29.700 0.007 0.000 0.756 51 E HN 0.776 nan 8.360 nan 0.000 0.491 52 S N -1.034 114.676 115.700 0.017 0.000 2.605 52 S HA 0.260 4.766 4.470 0.060 0.000 0.217 52 S C 1.522 176.126 174.600 0.006 0.000 0.958 52 S CA 0.459 58.671 58.200 0.020 0.000 0.919 52 S CB 0.248 63.471 63.200 0.038 0.000 0.780 52 S HN 0.269 nan 8.310 nan 0.000 0.507 53 G N 0.789 109.583 108.800 -0.010 0.000 2.168 53 G HA2 -0.252 3.744 3.960 0.060 0.000 0.263 53 G HA3 -0.252 3.744 3.960 0.060 0.000 0.263 53 G C -0.259 174.601 174.900 -0.066 0.000 0.977 53 G CA 0.319 45.396 45.100 -0.039 0.000 0.659 53 G HN 0.630 nan 8.290 nan 0.000 0.533 54 E N -0.642 119.524 120.200 -0.057 0.000 2.242 54 E HA 0.667 5.053 4.350 0.060 0.000 0.275 54 E C -0.398 176.093 176.600 -0.180 0.000 1.002 54 E CA -0.765 55.551 56.400 -0.140 0.000 0.841 54 E CB 2.090 31.736 29.700 -0.091 0.000 1.109 54 E HN 0.162 nan 8.360 nan 0.000 0.394 55 L N 3.977 125.006 121.223 -0.323 0.000 2.427 55 L HA 0.302 4.678 4.340 0.060 0.000 0.264 55 L C -0.913 175.753 176.870 -0.340 0.000 0.989 55 L CA -0.445 54.250 54.840 -0.241 0.000 0.865 55 L CB 0.545 42.498 42.059 -0.175 0.000 1.209 55 L HN 0.606 nan 8.230 nan 0.000 0.430 56 H N 2.594 121.625 119.070 -0.065 0.000 2.544 56 H HA 0.359 4.951 4.556 0.061 0.000 0.342 56 H C 0.827 176.114 175.328 -0.069 0.000 1.185 56 H CA 0.234 56.244 56.048 -0.062 0.000 1.264 56 H CB 1.982 31.714 29.762 -0.049 0.000 1.607 56 H HN 0.773 nan 8.280 nan 0.000 0.550 57 G N 0.888 109.727 108.800 0.065 0.000 2.160 57 G HA2 -0.274 3.722 3.960 0.060 0.000 0.251 57 G HA3 -0.274 3.722 3.960 0.060 0.000 0.251 57 G C 1.076 175.947 174.900 -0.048 0.000 1.008 57 G CA 0.551 45.653 45.100 0.004 0.000 0.724 57 G HN 0.558 nan 8.290 nan 0.000 0.514 58 L N -1.093 120.084 121.223 -0.076 0.000 2.083 58 L HA 0.139 4.515 4.340 0.060 0.000 0.209 58 L C 1.760 178.544 176.870 -0.144 0.000 1.083 58 L CA 2.084 56.856 54.840 -0.113 0.000 0.752 58 L CB -0.076 41.912 42.059 -0.120 0.000 0.899 58 L HN 0.489 nan 8.230 nan 0.000 0.433 59 T N -2.426 112.051 114.554 -0.127 0.000 2.731 59 T HA 0.421 4.807 4.350 0.060 0.000 0.300 59 T C -0.928 173.745 174.700 -0.043 0.000 1.283 59 T CA -0.231 61.795 62.100 -0.123 0.000 1.005 59 T CB 1.669 70.483 68.868 -0.090 0.000 1.420 59 T HN 0.152 nan 8.240 nan 0.000 0.503 60 T N -1.167 113.399 114.554 0.021 0.000 2.924 60 T HA 0.508 4.894 4.350 0.060 0.000 0.291 60 T C 0.994 175.788 174.700 0.157 0.000 1.045 60 T CA -0.546 61.593 62.100 0.064 0.000 1.015 60 T CB 1.738 70.634 68.868 0.047 0.000 1.103 60 T HN 0.728 nan 8.240 nan 0.000 0.496 61 E N 0.294 120.582 120.200 0.147 0.000 2.097 61 E HA -0.283 4.103 4.350 0.060 0.000 0.196 61 E C 1.767 178.486 176.600 0.199 0.000 1.000 61 E CA 1.964 58.481 56.400 0.194 0.000 0.804 61 E CB -0.022 29.759 29.700 0.135 0.000 0.740 61 E HN 0.843 nan 8.360 nan 0.000 0.454 62 E N 0.593 120.882 120.200 0.148 0.000 2.107 62 E HA -0.186 4.200 4.350 0.060 0.000 0.191 62 E C 1.641 178.346 176.600 0.176 0.000 0.982 62 E CA 1.613 58.093 56.400 0.133 0.000 0.809 62 E CB -0.006 29.747 29.700 0.089 0.000 0.756 62 E HN 0.368 nan 8.360 nan 0.000 0.459 63 E N -0.648 119.678 120.200 0.210 0.000 2.216 63 E HA -0.072 4.314 4.350 0.060 0.000 0.192 63 E C -0.039 176.883 176.600 0.535 0.000 0.988 63 E CA 0.059 56.625 56.400 0.276 0.000 0.834 63 E CB -0.063 29.725 29.700 0.148 0.000 0.772 63 E HN 0.209 nan 8.360 nan 0.000 0.479 64 F N 3.135 123.267 119.950 0.303 0.000 2.626 64 F HA 0.112 4.674 4.527 0.060 0.000 0.353 64 F C 0.208 176.113 175.800 0.175 0.000 1.230 64 F CA -1.533 56.634 58.000 0.278 0.000 1.298 64 F CB -0.471 38.620 39.000 0.151 0.000 1.670 64 F HN -0.313 nan 8.300 nan 0.000 0.633 65 V N 0.908 120.927 119.914 0.175 0.000 3.214 65 V HA 0.365 4.521 4.120 0.060 0.000 0.306 65 V C 0.442 176.480 176.094 -0.093 0.000 1.078 65 V CA -1.158 61.156 62.300 0.022 0.000 1.077 65 V CB 0.515 32.385 31.823 0.078 0.000 1.121 65 V HN 0.463 nan 8.190 nan 0.000 0.468 66 E N 0.947 121.095 120.200 -0.087 0.000 2.467 66 E HA 0.457 4.843 4.350 0.060 0.000 0.264 66 E C 0.375 176.941 176.600 -0.057 0.000 1.020 66 E CA 0.876 57.228 56.400 -0.080 0.000 0.945 66 E CB 0.372 30.042 29.700 -0.049 0.000 0.942 66 E HN 1.219 nan 8.360 nan 0.000 0.449 67 G N 1.276 110.039 108.800 -0.063 0.000 2.327 67 G HA2 0.244 4.240 3.960 0.060 0.000 0.291 67 G HA3 0.244 4.240 3.960 0.060 0.000 0.291 67 G C -1.468 173.274 174.900 -0.264 0.000 1.290 67 G CA -1.068 43.903 45.100 -0.216 0.000 0.857 67 G HN 0.385 nan 8.290 nan 0.000 0.520 68 I N 0.675 121.000 120.570 -0.408 0.000 2.378 68 I HA 0.514 4.720 4.170 0.060 0.000 0.291 68 I C -1.025 174.855 176.117 -0.396 0.000 0.992 68 I CA -0.663 60.475 61.300 -0.270 0.000 1.154 68 I CB 1.544 39.460 38.000 -0.141 0.000 1.315 68 I HN 0.415 nan 8.210 nan 0.000 0.448 69 Y N 4.804 124.877 120.300 -0.379 0.000 2.485 69 Y HA 0.496 5.080 4.550 0.057 0.000 0.345 69 Y C -0.107 175.569 175.900 -0.373 0.000 0.998 69 Y CA -0.822 57.024 58.100 -0.423 0.000 1.059 69 Y CB 2.062 39.949 38.460 -0.956 0.000 1.234 69 Y HN 0.382 nan 8.280 nan 0.000 0.461 70 K N 1.980 122.251 120.400 -0.215 0.000 2.376 70 K HA 0.705 5.061 4.320 0.060 0.000 0.257 70 K C -2.027 174.540 176.600 -0.054 0.000 0.939 70 K CA -0.619 55.443 56.287 -0.376 0.000 0.809 70 K CB 1.357 33.124 32.500 -1.221 0.000 1.121 70 K HN 0.520 nan 8.250 nan 0.000 0.425 71 V N 4.123 124.056 119.914 0.032 0.000 2.350 71 V HA 0.253 4.409 4.120 0.060 0.000 0.276 71 V C -0.363 175.731 176.094 -0.000 0.000 1.028 71 V CA -0.574 61.767 62.300 0.068 0.000 0.860 71 V CB 1.131 33.020 31.823 0.111 0.000 0.990 71 V HN 0.820 nan 8.190 nan 0.000 0.453 72 E N 5.428 125.643 120.200 0.025 0.000 2.129 72 E HA 0.520 4.906 4.350 0.060 0.000 0.268 72 E C -1.288 175.316 176.600 0.007 0.000 0.900 72 E CA -0.633 55.757 56.400 -0.017 0.000 0.755 72 E CB 1.313 31.005 29.700 -0.013 0.000 1.117 72 E HN 0.653 nan 8.360 nan 0.000 0.410 73 I N 3.963 124.523 120.570 -0.017 0.000 2.339 73 I HA 0.167 4.373 4.170 0.060 0.000 0.290 73 I C -0.461 175.672 176.117 0.026 0.000 0.994 73 I CA -0.833 60.441 61.300 -0.043 0.000 1.191 73 I CB 1.320 39.251 38.000 -0.115 0.000 1.343 73 I HN 0.375 nan 8.210 nan 0.000 0.458 74 D N 4.483 124.907 120.400 0.039 0.000 2.339 74 D HA 0.144 4.820 4.640 0.060 0.000 0.256 74 D C 1.027 177.299 176.300 -0.048 0.000 1.214 74 D CA 0.234 54.289 54.000 0.091 0.000 0.877 74 D CB 1.093 41.964 40.800 0.117 0.000 1.111 74 D HN 0.656 nan 8.370 nan 0.000 0.478 75 T N -1.256 113.266 114.554 -0.052 0.000 3.111 75 T HA 0.080 4.466 4.350 0.060 0.000 0.284 75 T C 1.379 176.061 174.700 -0.029 0.000 0.983 75 T CA -0.481 61.566 62.100 -0.089 0.000 0.900 75 T CB 0.392 69.265 68.868 0.008 0.000 1.132 75 T HN 0.221 nan 8.240 nan 0.000 0.531 76 K N 2.875 123.237 120.400 -0.063 0.000 1.988 76 K HA -0.178 4.178 4.320 0.060 0.000 0.221 76 K C 2.264 178.872 176.600 0.012 0.000 1.053 76 K CA 2.415 58.668 56.287 -0.058 0.000 0.959 76 K CB -0.431 32.010 32.500 -0.098 0.000 0.728 76 K HN 0.411 nan 8.250 nan 0.000 0.447 77 S N -0.999 114.701 115.700 0.000 0.000 2.575 77 S HA -0.048 4.458 4.470 0.060 0.000 0.215 77 S C 1.708 176.291 174.600 -0.028 0.000 0.966 77 S CA -0.139 58.063 58.200 0.004 0.000 0.911 77 S CB -0.335 62.861 63.200 -0.008 0.000 0.780 77 S HN 0.490 nan 8.310 nan 0.000 0.514 78 Y N 1.178 121.338 120.300 -0.234 0.000 2.384 78 Y HA -0.018 4.565 4.550 0.055 0.000 0.289 78 Y C 1.046 176.678 175.900 -0.446 0.000 1.152 78 Y CA 1.137 58.974 58.100 -0.438 0.000 1.258 78 Y CB -0.232 37.791 38.460 -0.727 0.000 0.979 78 Y HN 0.426 nan 8.280 nan 0.000 0.549 79 W N -1.126 120.175 121.300 0.002 0.000 3.127 79 W HA 0.195 4.888 4.660 0.057 0.000 0.344 79 W C 1.934 178.427 176.519 -0.043 0.000 1.151 79 W CA -0.553 56.779 57.345 -0.022 0.000 1.765 79 W CB 0.261 29.763 29.460 0.070 0.000 1.085 79 W HN -0.257 nan 8.180 nan 0.000 0.596 80 K N 1.545 122.008 120.400 0.105 0.000 2.063 80 K HA -0.152 4.204 4.320 0.060 0.000 0.208 80 K C 2.178 178.804 176.600 0.043 0.000 1.048 80 K CA 1.839 58.166 56.287 0.067 0.000 0.928 80 K CB -0.516 31.996 32.500 0.020 0.000 0.713 80 K HN 0.069 nan 8.250 nan 0.000 0.442 81 A N 0.146 122.967 122.820 0.002 0.000 2.070 81 A HA -0.092 4.264 4.320 0.060 0.000 0.220 81 A C 1.922 179.524 177.584 0.029 0.000 1.159 81 A CA 1.063 53.097 52.037 -0.004 0.000 0.656 81 A CB -0.489 18.483 19.000 -0.047 0.000 0.800 81 A HN 0.277 nan 8.150 nan 0.000 0.453 82 L N -1.382 119.886 121.223 0.074 0.000 2.478 82 L HA 0.055 4.431 4.340 0.060 0.000 0.223 82 L C 1.758 178.672 176.870 0.073 0.000 1.140 82 L CA 0.724 55.618 54.840 0.090 0.000 0.842 82 L CB -0.413 41.738 42.059 0.154 0.000 0.953 82 L HN 0.611 nan 8.230 nan 0.000 0.452 83 G N 1.216 110.060 108.800 0.073 0.000 2.160 83 G HA2 -0.297 3.699 3.960 0.060 0.000 0.251 83 G HA3 -0.297 3.699 3.960 0.060 0.000 0.251 83 G C 0.024 174.969 174.900 0.075 0.000 1.008 83 G CA 0.115 45.252 45.100 0.061 0.000 0.724 83 G HN 0.340 nan 8.290 nan 0.000 0.514 84 I N 0.752 121.386 120.570 0.108 0.000 2.433 84 I HA 0.477 4.683 4.170 0.060 0.000 0.292 84 I C 0.462 176.669 176.117 0.150 0.000 1.001 84 I CA -0.754 60.617 61.300 0.118 0.000 1.119 84 I CB 2.113 40.165 38.000 0.087 0.000 1.289 84 I HN 0.109 nan 8.210 nan 0.000 0.438 85 S N 8.140 123.925 115.700 0.142 0.000 2.465 85 S HA 0.466 4.971 4.470 0.060 0.000 0.279 85 S C -2.117 172.528 174.600 0.076 0.000 1.201 85 S CA -1.300 56.972 58.200 0.120 0.000 1.053 85 S CB 0.585 63.846 63.200 0.102 0.000 0.953 85 S HN 0.368 nan 8.310 nan 0.000 0.488 86 P HA 0.153 nan 4.420 nan 0.000 0.277 86 P C 1.245 178.259 177.300 -0.477 0.000 1.271 86 P CA -0.572 62.367 63.100 -0.269 0.000 0.795 86 P CB 0.460 32.188 31.700 0.046 0.000 1.101 87 M N -1.502 117.591 119.600 -0.844 0.000 2.346 87 M HA -0.072 4.444 4.480 0.060 0.000 0.263 87 M C 0.268 176.549 176.300 -0.032 0.000 1.064 87 M CA 1.746 56.764 55.300 -0.471 0.000 1.083 87 M CB -0.798 31.610 32.600 -0.319 0.000 1.399 87 M HN 0.388 nan 8.290 nan 0.000 0.435 88 H N -0.097 118.895 119.070 -0.130 0.000 3.060 88 H HA 0.170 4.778 4.556 0.086 0.000 0.330 88 H C -0.251 175.018 175.328 -0.099 0.000 1.305 88 H CA -0.424 55.579 56.048 -0.076 0.000 1.209 88 H CB 1.032 30.780 29.762 -0.024 0.000 1.913 88 H HN 0.249 nan 8.280 nan 0.000 0.534 89 E N 1.112 120.821 120.200 -0.819 0.000 2.409 89 E HA -0.037 4.349 4.350 0.060 0.000 0.198 89 E C -0.520 175.620 176.600 -0.768 0.000 1.024 89 E CA 0.833 56.796 56.400 -0.728 0.000 0.861 89 E CB 0.203 29.472 29.700 -0.719 0.000 0.788 89 E HN 0.596 nan 8.360 nan 0.000 0.521 90 H N -0.641 118.182 119.070 -0.412 0.000 2.865 90 H HA 0.645 5.177 4.556 -0.040 0.000 0.372 90 H C -1.207 174.125 175.328 0.007 0.000 1.173 90 H CA -0.811 55.174 56.048 -0.106 0.000 1.147 90 H CB 1.890 31.638 29.762 -0.022 0.000 1.805 90 H HN 0.152 nan 8.280 nan 0.000 0.553 91 A N 1.436 124.283 122.820 0.045 0.000 2.271 91 A HA 0.516 4.872 4.320 0.060 0.000 0.317 91 A C -0.671 176.805 177.584 -0.179 0.000 1.245 91 A CA -0.577 51.333 52.037 -0.212 0.000 0.857 91 A CB 0.319 19.093 19.000 -0.377 0.000 1.175 91 A HN 0.745 nan 8.150 nan 0.000 0.512 92 E N 0.910 120.998 120.200 -0.187 0.000 2.187 92 E HA 0.573 4.959 4.350 0.060 0.000 0.268 92 E C -1.206 175.370 176.600 -0.040 0.000 0.896 92 E CA -0.465 55.878 56.400 -0.094 0.000 0.766 92 E CB 2.392 32.061 29.700 -0.053 0.000 1.142 92 E HN 0.362 nan 8.360 nan 0.000 0.408 93 V N 3.203 123.123 119.914 0.010 0.000 2.531 93 V HA 0.406 4.562 4.120 0.060 0.000 0.301 93 V C -0.654 175.529 176.094 0.148 0.000 1.034 93 V CA -0.913 61.464 62.300 0.127 0.000 0.865 93 V CB 1.763 33.679 31.823 0.154 0.000 0.995 93 V HN 0.429 nan 8.190 nan 0.000 0.424 94 V N 6.007 126.024 119.914 0.171 0.000 2.435 94 V HA 0.662 4.818 4.120 0.060 0.000 0.290 94 V C -0.460 175.805 176.094 0.284 0.000 1.030 94 V CA -0.471 61.926 62.300 0.161 0.000 0.881 94 V CB 1.258 33.168 31.823 0.145 0.000 0.983 94 V HN 0.810 nan 8.190 nan 0.000 0.445 95 F N 1.287 121.325 119.950 0.148 0.000 2.599 95 F HA 0.822 5.384 4.527 0.058 0.000 0.311 95 F C -0.283 175.607 175.800 0.150 0.000 1.076 95 F CA -0.870 57.217 58.000 0.144 0.000 0.937 95 F CB 1.629 40.714 39.000 0.142 0.000 1.282 95 F HN 0.265 nan 8.300 nan 0.000 0.460 96 T N 2.452 117.139 114.554 0.221 0.000 2.749 96 T HA 0.731 5.117 4.350 0.060 0.000 0.287 96 T C -0.168 174.650 174.700 0.197 0.000 0.970 96 T CA -0.308 61.855 62.100 0.105 0.000 0.980 96 T CB 1.028 69.956 68.868 0.099 0.000 0.924 96 T HN 0.934 nan 8.240 nan 0.000 0.456 97 A N 3.696 126.553 122.820 0.061 0.000 2.306 97 A HA 0.781 5.137 4.320 0.060 0.000 0.330 97 A C 0.873 178.460 177.584 0.004 0.000 1.146 97 A CA -0.433 51.590 52.037 -0.023 0.000 0.827 97 A CB 0.376 19.148 19.000 -0.381 0.000 1.178 97 A HN 0.824 nan 8.150 nan 0.000 0.490 98 N N -0.091 118.665 118.700 0.093 0.000 3.935 98 N HA -0.242 4.534 4.740 0.060 0.000 0.231 98 N C 0.507 176.081 175.510 0.107 0.000 0.216 98 N CA 2.197 55.295 53.050 0.080 0.000 3.198 98 N CB -1.463 36.969 38.487 -0.091 0.000 1.320 98 N HN 0.947 nan 8.380 nan 0.000 0.289 99 D N -1.508 118.925 120.400 0.055 0.000 3.417 99 D HA -0.244 4.432 4.640 0.060 0.000 0.163 99 D C 1.300 177.619 176.300 0.032 0.000 1.070 99 D CA 2.117 56.141 54.000 0.039 0.000 1.047 99 D CB -1.526 39.307 40.800 0.055 0.000 0.514 99 D HN 0.448 nan 8.370 nan 0.000 0.532 100 S N 0.453 116.173 115.700 0.033 0.000 2.432 100 S HA -0.089 4.417 4.470 0.060 0.000 0.266 100 S C 1.240 175.853 174.600 0.022 0.000 1.076 100 S CA 2.318 60.532 58.200 0.024 0.000 1.320 100 S CB -0.884 62.330 63.200 0.023 0.000 1.222 100 S HN 0.977 nan 8.310 nan 0.000 0.439 101 G N 0.895 109.712 108.800 0.029 0.000 2.896 101 G HA2 0.534 4.530 3.960 0.060 0.000 0.247 101 G HA3 0.534 4.530 3.960 0.060 0.000 0.247 101 G C -3.201 171.726 174.900 0.045 0.000 1.187 101 G CA -0.702 44.416 45.100 0.031 0.000 0.837 101 G HN 0.301 nan 8.290 nan 0.000 0.559 102 P HA 0.287 nan 4.420 nan 0.000 0.261 102 P C -0.738 176.615 177.300 0.087 0.000 1.203 102 P CA 0.336 63.487 63.100 0.086 0.000 0.767 102 P CB 0.952 32.699 31.700 0.078 0.000 0.785 103 R N 2.868 123.452 120.500 0.140 0.000 2.599 103 R HA 0.428 4.804 4.340 0.060 0.000 0.295 103 R C 0.141 176.554 176.300 0.187 0.000 0.963 103 R CA -0.677 55.477 56.100 0.090 0.000 0.883 103 R CB 1.677 32.023 30.300 0.078 0.000 1.171 103 R HN 0.364 nan 8.270 nan 0.000 0.450 104 R N 2.474 123.004 120.500 0.049 0.000 2.349 104 R HA 0.309 4.685 4.340 0.060 0.000 0.299 104 R C -0.926 175.331 176.300 -0.072 0.000 1.027 104 R CA -0.418 55.741 56.100 0.098 0.000 0.958 104 R CB 1.017 31.339 30.300 0.036 0.000 1.047 104 R HN 0.488 nan 8.270 nan 0.000 0.468 105 Y N 0.457 120.765 120.300 0.013 0.000 2.335 105 Y HA 0.269 4.856 4.550 0.062 0.000 0.338 105 Y C 0.153 175.951 175.900 -0.170 0.000 0.977 105 Y CA -0.422 57.606 58.100 -0.121 0.000 1.114 105 Y CB 2.420 40.747 38.460 -0.223 0.000 1.182 105 Y HN 0.431 nan 8.280 nan 0.000 0.463 106 T N 5.400 119.905 114.554 -0.083 0.000 2.786 106 T HA 0.485 4.871 4.350 0.060 0.000 0.283 106 T C -0.599 174.035 174.700 -0.110 0.000 0.992 106 T CA -0.542 61.503 62.100 -0.092 0.000 0.954 106 T CB 0.462 69.284 68.868 -0.076 0.000 0.934 106 T HN 0.236 nan 8.240 nan 0.000 0.440 107 I N 3.335 123.832 120.570 -0.122 0.000 2.307 107 I HA 0.526 4.732 4.170 0.060 0.000 0.289 107 I C 0.404 176.485 176.117 -0.060 0.000 1.021 107 I CA -1.020 60.222 61.300 -0.096 0.000 1.224 107 I CB 0.498 38.443 38.000 -0.092 0.000 1.376 107 I HN 0.655 nan 8.210 nan 0.000 0.470 108 A N 5.819 128.620 122.820 -0.030 0.000 2.288 108 A HA 0.865 5.221 4.320 0.060 0.000 0.320 108 A C -0.147 177.449 177.584 0.020 0.000 1.217 108 A CA -0.496 51.532 52.037 -0.015 0.000 0.840 108 A CB 1.015 20.010 19.000 -0.009 0.000 1.179 108 A HN 0.799 nan 8.150 nan 0.000 0.504 109 A N 3.404 126.235 122.820 0.018 0.000 2.343 109 A HA 0.690 5.046 4.320 0.060 0.000 0.308 109 A C -0.374 177.247 177.584 0.062 0.000 1.092 109 A CA -0.433 51.639 52.037 0.058 0.000 0.751 109 A CB 0.545 19.553 19.000 0.013 0.000 1.203 109 A HN 0.812 nan 8.150 nan 0.000 0.452 110 M N 3.851 123.516 119.600 0.108 0.000 2.063 110 M HA 0.358 4.874 4.480 0.060 0.000 0.348 110 M C -0.971 175.433 176.300 0.174 0.000 1.180 110 M CA 0.246 55.615 55.300 0.116 0.000 1.059 110 M CB 0.486 33.145 32.600 0.098 0.000 1.544 110 M HN 0.502 nan 8.290 nan 0.000 0.447 111 L N 1.927 123.267 121.223 0.195 0.000 2.317 111 L HA 0.665 5.041 4.340 0.060 0.000 0.281 111 L C -0.070 177.007 176.870 0.346 0.000 1.024 111 L CA -0.424 54.586 54.840 0.283 0.000 0.810 111 L CB 1.986 44.199 42.059 0.256 0.000 1.240 111 L HN 0.651 nan 8.230 nan 0.000 0.427 112 S N 1.741 117.563 115.700 0.204 0.000 2.627 112 S HA 0.437 4.943 4.470 0.060 0.000 0.283 112 S C -2.112 172.309 174.600 -0.299 0.000 1.127 112 S CA -0.887 57.227 58.200 -0.143 0.000 0.863 112 S CB 2.434 65.590 63.200 -0.074 0.000 1.121 112 S HN 0.338 nan 8.310 nan 0.000 0.479 113 P HA -0.018 nan 4.420 nan 0.000 0.218 113 P C -0.013 177.045 177.300 -0.404 0.000 1.148 113 P CA 1.349 64.054 63.100 -0.658 0.000 0.822 113 P CB 0.071 31.396 31.700 -0.625 0.000 0.784 114 Y N -1.899 118.336 120.300 -0.108 0.000 2.696 114 Y HA 0.467 5.059 4.550 0.069 0.000 0.260 114 Y C 0.645 176.556 175.900 0.020 0.000 1.165 114 Y CA -0.090 58.000 58.100 -0.017 0.000 1.189 114 Y CB 0.669 39.107 38.460 -0.038 0.000 1.180 114 Y HN -0.181 nan 8.280 nan 0.000 0.538 115 S N -0.115 115.658 115.700 0.123 0.000 2.565 115 S HA 0.686 5.192 4.470 0.060 0.000 0.269 115 S C -1.938 172.803 174.600 0.235 0.000 1.153 115 S CA -0.514 57.751 58.200 0.110 0.000 0.835 115 S CB 1.055 64.292 63.200 0.061 0.000 1.122 115 S HN 0.208 nan 8.310 nan 0.000 0.462 116 Y N -0.718 119.611 120.300 0.048 0.000 2.677 116 Y HA 0.783 5.374 4.550 0.068 0.000 0.334 116 Y C -0.942 174.986 175.900 0.047 0.000 1.196 116 Y CA -0.851 57.282 58.100 0.055 0.000 1.059 116 Y CB 1.074 39.575 38.460 0.069 0.000 1.315 116 Y HN 0.519 nan 8.280 nan 0.000 0.455 117 S N 1.408 117.214 115.700 0.176 0.000 2.756 117 S HA 0.743 5.249 4.470 0.060 0.000 0.303 117 S C -1.514 173.186 174.600 0.166 0.000 1.135 117 S CA -0.197 58.053 58.200 0.084 0.000 1.066 117 S CB 0.724 63.958 63.200 0.055 0.000 1.008 117 S HN 0.802 nan 8.310 nan 0.000 0.482 118 T N 3.998 118.653 114.554 0.169 0.000 2.863 118 T HA 0.637 5.023 4.350 0.060 0.000 0.285 118 T C -0.707 174.050 174.700 0.095 0.000 1.009 118 T CA -0.515 61.684 62.100 0.165 0.000 0.989 118 T CB 1.812 70.829 68.868 0.248 0.000 1.004 118 T HN 0.541 nan 8.240 nan 0.000 0.455 119 T N 2.117 116.708 114.554 0.061 0.000 2.861 119 T HA 0.682 5.068 4.350 0.060 0.000 0.287 119 T C -0.576 174.132 174.700 0.013 0.000 1.003 119 T CA -0.604 61.517 62.100 0.036 0.000 0.977 119 T CB 1.488 70.367 68.868 0.018 0.000 0.996 119 T HN 0.749 nan 8.240 nan 0.000 0.448 120 A N 2.787 125.613 122.820 0.009 0.000 2.260 120 A HA 0.682 5.038 4.320 0.060 0.000 0.314 120 A C -0.275 177.274 177.584 -0.058 0.000 1.257 120 A CA -0.532 51.485 52.037 -0.032 0.000 0.871 120 A CB 0.311 19.316 19.000 0.008 0.000 1.166 120 A HN 0.677 nan 8.150 nan 0.000 0.522 121 V N 3.928 123.785 119.914 -0.096 0.000 2.350 121 V HA 0.395 4.551 4.120 0.060 0.000 0.276 121 V C -0.257 175.709 176.094 -0.214 0.000 1.028 121 V CA -0.392 61.839 62.300 -0.115 0.000 0.860 121 V CB 1.185 32.957 31.823 -0.084 0.000 0.990 121 V HN 0.596 nan 8.190 nan 0.000 0.453 122 V N 4.667 124.427 119.914 -0.256 0.000 2.444 122 V HA 0.703 4.859 4.120 0.060 0.000 0.294 122 V C 0.187 176.122 176.094 -0.265 0.000 1.022 122 V CA -0.332 61.703 62.300 -0.441 0.000 0.850 122 V CB 1.959 33.457 31.823 -0.543 0.000 0.992 122 V HN 1.015 nan 8.190 nan 0.000 0.426 123 T N 1.534 115.947 114.554 -0.236 0.000 2.906 123 T HA 0.492 4.878 4.350 0.060 0.000 0.295 123 T C -0.000 174.648 174.700 -0.087 0.000 1.075 123 T CA -0.487 61.539 62.100 -0.124 0.000 1.005 123 T CB 1.746 70.565 68.868 -0.082 0.000 1.136 123 T HN 1.038 nan 8.240 nan 0.000 0.498 124 N N 0.000 118.669 118.700 -0.051 0.000 1.763 124 N HA 0.000 4.776 4.740 0.060 0.000 0.220 124 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 124 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667