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 3glz_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT 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 0.000 175.025 174.990 0.059 0.000 1.270 10 C CA 0.000 59.042 59.018 0.040 0.000 1.963 10 C CB 0.000 27.770 27.740 0.050 0.000 2.134 11 P HA 0.101 nan 4.420 nan 0.000 0.229 11 P C -0.018 177.344 177.300 0.103 0.000 1.160 11 P CA 0.587 63.792 63.100 0.175 0.000 0.777 11 P CB 0.443 32.357 31.700 0.357 0.000 0.814 12 L N 0.003 121.158 121.223 -0.113 0.000 2.491 12 L HA 0.473 4.812 4.340 -0.002 0.000 0.267 12 L C -1.131 175.677 176.870 -0.104 0.000 0.971 12 L CA -0.767 53.964 54.840 -0.182 0.000 0.857 12 L CB 1.528 43.212 42.059 -0.626 0.000 1.226 12 L HN -0.241 nan 8.230 nan 0.000 0.408 13 M N 4.578 124.150 119.600 -0.047 0.000 2.602 13 M HA 0.765 5.244 4.480 -0.002 0.000 0.312 13 M C -1.129 175.108 176.300 -0.104 0.000 1.181 13 M CA -0.907 54.343 55.300 -0.084 0.000 0.910 13 M CB 2.521 35.099 32.600 -0.038 0.000 1.723 13 M HN 0.225 nan 8.290 nan 0.000 0.459 14 V N 1.572 121.389 119.914 -0.162 0.000 2.588 14 V HA 0.576 4.695 4.120 -0.002 0.000 0.304 14 V C -0.816 175.176 176.094 -0.170 0.000 1.042 14 V CA -0.792 61.425 62.300 -0.138 0.000 0.877 14 V CB 2.097 33.845 31.823 -0.126 0.000 0.996 14 V HN 0.778 nan 8.190 nan 0.000 0.425 15 K N 3.227 123.551 120.400 -0.128 0.000 2.397 15 K HA 0.817 5.136 4.320 -0.002 0.000 0.253 15 K C -1.843 174.690 176.600 -0.112 0.000 0.932 15 K CA -0.479 55.734 56.287 -0.124 0.000 0.795 15 K CB 2.188 34.634 32.500 -0.091 0.000 1.159 15 K HN 0.493 nan 8.250 nan 0.000 0.424 16 V N 5.620 125.453 119.914 -0.135 0.000 2.531 16 V HA 0.478 4.596 4.120 -0.002 0.000 0.301 16 V C -0.551 175.452 176.094 -0.153 0.000 1.034 16 V CA -0.887 61.318 62.300 -0.159 0.000 0.865 16 V CB 1.409 33.087 31.823 -0.242 0.000 0.995 16 V HN 0.694 nan 8.190 nan 0.000 0.424 17 L N 3.042 124.201 121.223 -0.107 0.000 2.333 17 L HA 0.698 5.037 4.340 -0.002 0.000 0.269 17 L C -0.747 176.099 176.870 -0.040 0.000 1.010 17 L CA -0.607 54.196 54.840 -0.062 0.000 0.818 17 L CB 2.183 44.237 42.059 -0.009 0.000 1.306 17 L HN 0.565 nan 8.230 nan 0.000 0.430 18 D N 0.750 121.159 120.400 0.016 0.000 2.381 18 D HA 0.413 5.052 4.640 -0.002 0.000 0.235 18 D C 0.190 176.606 176.300 0.193 0.000 1.068 18 D CA -0.396 53.679 54.000 0.125 0.000 0.832 18 D CB 2.293 43.179 40.800 0.143 0.000 1.101 18 D HN 0.595 nan 8.370 nan 0.000 0.515 19 A N 3.242 126.222 122.820 0.267 0.000 2.178 19 A HA 0.088 4.407 4.320 -0.002 0.000 0.211 19 A C 1.814 179.521 177.584 0.205 0.000 1.157 19 A CA 0.329 52.487 52.037 0.203 0.000 0.780 19 A CB 0.173 19.284 19.000 0.185 0.000 0.828 19 A HN 0.469 nan 8.150 nan 0.000 0.476 20 V N -0.300 119.791 119.914 0.296 0.000 2.535 20 V HA -0.075 4.044 4.120 -0.002 0.000 0.246 20 V C 2.277 178.481 176.094 0.183 0.000 1.045 20 V CA 1.669 64.108 62.300 0.233 0.000 1.058 20 V CB -0.553 31.450 31.823 0.299 0.000 0.689 20 V HN 0.521 nan 8.190 nan 0.000 0.461 21 R N -0.051 120.570 120.500 0.201 0.000 2.365 21 R HA 0.310 4.648 4.340 -0.002 0.000 0.223 21 R C 1.283 177.645 176.300 0.104 0.000 0.899 21 R CA 0.589 56.774 56.100 0.142 0.000 1.059 21 R CB 0.523 30.910 30.300 0.145 0.000 1.086 21 R HN 0.499 nan 8.270 nan 0.000 0.522 22 G N 2.507 111.372 108.800 0.107 0.000 2.359 22 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.298 22 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.298 22 G C -0.187 174.750 174.900 0.061 0.000 1.030 22 G CA 0.669 45.816 45.100 0.077 0.000 1.149 22 G HN 0.441 nan 8.290 nan 0.000 0.512 23 S N -0.906 114.832 115.700 0.063 0.000 2.596 23 S HA 0.878 5.347 4.470 -0.002 0.000 0.270 23 S C -2.873 171.742 174.600 0.025 0.000 1.155 23 S CA -1.105 57.121 58.200 0.045 0.000 0.827 23 S CB 3.099 66.332 63.200 0.055 0.000 1.130 23 S HN 0.266 nan 8.310 nan 0.000 0.467 24 P HA 0.309 nan 4.420 nan 0.000 0.269 24 P C -0.799 176.472 177.300 -0.049 0.000 1.217 24 P CA -0.099 62.982 63.100 -0.031 0.000 0.783 24 P CB 0.182 31.864 31.700 -0.029 0.000 0.898 25 A N 3.583 126.312 122.820 -0.151 0.000 2.294 25 A HA 0.458 4.776 4.320 -0.002 0.000 0.316 25 A C 0.332 177.791 177.584 -0.208 0.000 1.359 25 A CA -0.655 51.204 52.037 -0.295 0.000 0.956 25 A CB -0.717 17.807 19.000 -0.792 0.000 1.155 25 A HN 0.426 nan 8.150 nan 0.000 0.544 26 I N 1.950 122.513 120.570 -0.013 0.000 2.532 26 I HA 0.170 4.338 4.170 -0.002 0.000 0.292 26 I C 0.228 176.364 176.117 0.032 0.000 1.014 26 I CA -0.491 60.809 61.300 0.000 0.000 1.340 26 I CB 0.680 38.696 38.000 0.025 0.000 1.422 26 I HN 0.717 nan 8.210 nan 0.000 0.528 27 N N 2.246 120.939 118.700 -0.011 0.000 2.735 27 N HA -0.139 4.600 4.740 -0.002 0.000 0.248 27 N C -0.826 174.685 175.510 0.002 0.000 1.083 27 N CA 0.363 53.411 53.050 -0.004 0.000 0.703 27 N CB -1.220 37.276 38.487 0.016 0.000 1.005 27 N HN 0.253 nan 8.380 nan 0.000 0.550 28 V N 0.468 120.343 119.914 -0.065 0.000 2.432 28 V HA 0.534 4.652 4.120 -0.002 0.000 0.275 28 V C 1.058 177.096 176.094 -0.092 0.000 1.043 28 V CA -0.758 61.483 62.300 -0.098 0.000 0.925 28 V CB 1.453 33.118 31.823 -0.265 0.000 0.985 28 V HN 0.401 nan 8.190 nan 0.000 0.466 29 A N 5.449 128.238 122.820 -0.051 0.000 2.440 29 A HA 0.604 4.923 4.320 -0.002 0.000 0.251 29 A C -0.363 177.172 177.584 -0.081 0.000 1.089 29 A CA -0.131 51.864 52.037 -0.070 0.000 0.779 29 A CB 0.438 19.446 19.000 0.013 0.000 1.022 29 A HN 0.717 nan 8.150 nan 0.000 0.492 30 V N 3.811 123.617 119.914 -0.179 0.000 2.623 30 V HA 0.374 4.493 4.120 -0.002 0.000 0.304 30 V C -1.067 174.851 176.094 -0.294 0.000 1.054 30 V CA -0.486 61.723 62.300 -0.152 0.000 0.882 30 V CB 1.715 33.451 31.823 -0.145 0.000 1.002 30 V HN 1.016 nan 8.190 nan 0.000 0.424 31 H N 2.132 121.099 119.070 -0.173 0.000 2.529 31 H HA 0.753 5.308 4.556 -0.003 0.000 0.348 31 H C -0.684 174.393 175.328 -0.418 0.000 1.079 31 H CA -0.534 55.311 56.048 -0.337 0.000 1.198 31 H CB 2.121 31.674 29.762 -0.349 0.000 1.521 31 H HN 0.443 nan 8.280 nan 0.000 0.514 32 V N 4.373 124.063 119.914 -0.373 0.000 2.495 32 V HA 0.425 4.544 4.120 -0.002 0.000 0.298 32 V C -0.738 175.165 176.094 -0.320 0.000 1.031 32 V CA -0.716 61.487 62.300 -0.161 0.000 0.871 32 V CB 0.845 32.743 31.823 0.126 0.000 0.988 32 V HN 0.549 nan 8.190 nan 0.000 0.432 33 F N 2.696 122.767 119.950 0.202 0.000 2.561 33 F HA 0.722 5.247 4.527 -0.004 0.000 0.321 33 F C 0.166 176.130 175.800 0.274 0.000 1.065 33 F CA -0.781 57.376 58.000 0.262 0.000 0.934 33 F CB 1.951 41.056 39.000 0.175 0.000 1.215 33 F HN 0.299 nan 8.300 nan 0.000 0.471 34 R N 1.887 122.609 120.500 0.370 0.000 2.599 34 R HA 0.390 4.729 4.340 -0.002 0.000 0.295 34 R C -0.968 175.281 176.300 -0.086 0.000 0.963 34 R CA -0.977 55.041 56.100 -0.137 0.000 0.883 34 R CB 1.722 31.735 30.300 -0.478 0.000 1.171 34 R HN 0.735 nan 8.270 nan 0.000 0.450 35 K N 2.466 122.618 120.400 -0.413 0.000 2.412 35 K HA 0.235 4.553 4.320 -0.002 0.000 0.281 35 K C -0.662 175.695 176.600 -0.405 0.000 1.027 35 K CA 0.040 55.900 56.287 -0.711 0.000 0.989 35 K CB 0.991 32.951 32.500 -0.901 0.000 0.935 35 K HN 0.636 nan 8.250 nan 0.000 0.475 36 A N 3.271 125.892 122.820 -0.332 0.000 2.248 36 A HA 0.550 4.869 4.320 -0.002 0.000 0.316 36 A C 0.680 178.152 177.584 -0.187 0.000 1.101 36 A CA -0.031 51.890 52.037 -0.194 0.000 0.875 36 A CB 0.721 19.652 19.000 -0.116 0.000 1.207 36 A HN 0.885 nan 8.150 nan 0.000 0.504 37 A N -1.486 121.260 122.820 -0.125 0.000 2.263 37 A HA 0.367 4.686 4.320 -0.002 0.000 0.205 37 A C 1.017 178.541 177.584 -0.100 0.000 1.226 37 A CA 1.784 53.759 52.037 -0.104 0.000 0.810 37 A CB -1.290 17.668 19.000 -0.070 0.000 0.784 37 A HN 1.255 nan 8.150 nan 0.000 0.486 38 D N -2.602 117.726 120.400 -0.119 0.000 2.582 38 D HA 0.384 5.023 4.640 -0.002 0.000 0.246 38 D C 0.350 176.568 176.300 -0.137 0.000 1.334 38 D CA 1.079 55.016 54.000 -0.105 0.000 0.805 38 D CB -1.177 nan 40.800 nan 0.000 1.087 38 D HN 1.198 nan 8.370 nan 0.000 0.499 39 D N 0.004 120.284 120.400 -0.200 0.000 2.723 39 D HA 0.011 4.650 4.640 -0.002 0.000 0.236 39 D C 0.678 176.793 176.300 -0.309 0.000 1.138 39 D CA 1.710 55.544 54.000 -0.276 0.000 0.676 39 D CB -2.535 38.147 40.800 -0.196 0.000 1.069 39 D HN 1.361 nan 8.370 nan 0.000 0.430 40 T N -4.636 109.730 114.554 -0.314 0.000 2.940 40 T HA 0.671 5.020 4.350 -0.002 0.000 0.288 40 T C -0.386 174.079 174.700 -0.393 0.000 1.045 40 T CA -0.849 61.088 62.100 -0.271 0.000 1.018 40 T CB 1.592 70.402 68.868 -0.096 0.000 1.151 40 T HN 0.620 nan 8.240 nan 0.000 0.529 41 W N 1.082 122.338 121.300 -0.074 0.000 2.291 41 W HA 0.504 5.165 4.660 0.001 0.000 0.312 41 W C 0.432 176.988 176.519 0.062 0.000 1.061 41 W CA -0.602 56.711 57.345 -0.054 0.000 1.296 41 W CB 0.795 30.127 29.460 -0.214 0.000 1.223 41 W HN 0.809 nan 8.180 nan 0.000 0.421 42 E N 5.125 125.524 120.200 0.332 0.000 2.227 42 E HA 0.295 4.643 4.350 -0.002 0.000 0.282 42 E C -2.102 174.789 176.600 0.484 0.000 1.015 42 E CA -2.347 54.245 56.400 0.319 0.000 0.823 42 E CB 1.084 30.894 29.700 0.183 0.000 1.081 42 E HN -0.007 nan 8.360 nan 0.000 0.396 43 P HA -0.070 nan 4.420 nan 0.000 0.265 43 P C -0.979 176.449 177.300 0.213 0.000 1.187 43 P CA 0.529 63.786 63.100 0.262 0.000 0.766 43 P CB 0.319 32.127 31.700 0.180 0.000 0.820 44 F N 2.753 122.679 119.950 -0.039 0.000 2.496 44 F HA 0.595 5.119 4.527 -0.004 0.000 0.274 44 F C -0.177 175.608 175.800 -0.025 0.000 0.924 44 F CA 0.596 58.618 58.000 0.035 0.000 1.147 44 F CB 0.410 39.507 39.000 0.162 0.000 0.969 44 F HN 0.406 nan 8.300 nan 0.000 0.749 45 A N -0.047 122.681 122.820 -0.153 0.000 2.597 45 A HA 0.643 4.962 4.320 -0.002 0.000 0.292 45 A C -1.216 176.235 177.584 -0.221 0.000 1.057 45 A CA 0.060 51.946 52.037 -0.252 0.000 0.674 45 A CB 0.569 19.395 19.000 -0.291 0.000 1.278 45 A HN 0.605 nan 8.150 nan 0.000 0.416 46 S N -0.416 115.136 115.700 -0.247 0.000 2.570 46 S HA 0.979 5.448 4.470 -0.002 0.000 0.270 46 S C -0.188 174.251 174.600 -0.268 0.000 1.149 46 S CA -0.025 57.976 58.200 -0.331 0.000 0.837 46 S CB 1.364 64.258 63.200 -0.510 0.000 1.124 46 S HN 2.643 nan 8.310 nan 0.000 0.465 47 G N 0.573 109.202 108.800 -0.285 0.000 2.489 47 G HA2 0.599 4.558 3.960 -0.002 0.000 0.305 47 G HA3 0.599 4.558 3.960 -0.002 0.000 0.305 47 G C -2.256 172.530 174.900 -0.190 0.000 1.311 47 G CA -0.873 44.105 45.100 -0.202 0.000 0.813 47 G HN 0.750 nan 8.290 nan 0.000 0.480 48 K N 0.270 120.588 120.400 -0.138 0.000 2.371 48 K HA 0.613 4.932 4.320 -0.002 0.000 0.251 48 K C 0.035 176.571 176.600 -0.108 0.000 0.934 48 K CA -0.608 55.610 56.287 -0.115 0.000 0.798 48 K CB 2.064 34.515 32.500 -0.083 0.000 1.204 48 K HN 0.804 nan 8.250 nan 0.000 0.427 49 T N -0.629 113.855 114.554 -0.116 0.000 2.926 49 T HA 0.115 4.464 4.350 -0.002 0.000 0.307 49 T C 0.729 175.381 174.700 -0.081 0.000 1.059 49 T CA -0.671 61.358 62.100 -0.120 0.000 1.122 49 T CB 0.902 69.682 68.868 -0.147 0.000 0.972 49 T HN 0.553 nan 8.240 nan 0.000 0.545 50 S N 1.725 117.384 115.700 -0.069 0.000 2.632 50 S HA 0.254 4.723 4.470 -0.002 0.000 0.267 50 S C 1.216 175.798 174.600 -0.030 0.000 1.193 50 S CA -0.868 57.311 58.200 -0.036 0.000 1.003 50 S CB 0.382 63.576 63.200 -0.009 0.000 1.073 50 S HN 0.729 nan 8.310 nan 0.000 0.553 51 E N 0.998 121.190 120.200 -0.013 0.000 2.219 51 E HA -0.125 4.224 4.350 -0.002 0.000 0.198 51 E C 2.052 178.646 176.600 -0.009 0.000 0.998 51 E CA 1.648 58.044 56.400 -0.007 0.000 0.818 51 E CB -0.612 29.088 29.700 -0.000 0.000 0.741 51 E HN 0.779 nan 8.360 nan 0.000 0.477 52 S N -1.158 114.536 115.700 -0.009 0.000 2.593 52 S HA 0.241 4.710 4.470 -0.002 0.000 0.217 52 S C 1.489 176.068 174.600 -0.034 0.000 0.966 52 S CA 0.533 58.728 58.200 -0.008 0.000 0.914 52 S CB 0.343 63.552 63.200 0.014 0.000 0.776 52 S HN 0.284 nan 8.310 nan 0.000 0.523 53 G N 0.574 109.340 108.800 -0.057 0.000 2.143 53 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.248 53 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.248 53 G C -0.286 174.538 174.900 -0.127 0.000 0.991 53 G CA 0.255 45.296 45.100 -0.098 0.000 0.689 53 G HN 0.619 nan 8.290 nan 0.000 0.522 54 E N -0.871 119.251 120.200 -0.130 0.000 2.214 54 E HA 0.653 5.002 4.350 -0.002 0.000 0.274 54 E C -0.606 175.820 176.600 -0.290 0.000 0.977 54 E CA -0.973 55.282 56.400 -0.243 0.000 0.827 54 E CB 1.876 31.421 29.700 -0.259 0.000 1.130 54 E HN 0.169 nan 8.360 nan 0.000 0.394 55 L N 3.359 124.347 121.223 -0.391 0.000 2.342 55 L HA 0.362 4.700 4.340 -0.002 0.000 0.276 55 L C -1.505 175.131 176.870 -0.390 0.000 0.997 55 L CA -0.238 54.424 54.840 -0.296 0.000 0.838 55 L CB 0.572 42.509 42.059 -0.204 0.000 1.224 55 L HN 0.580 nan 8.230 nan 0.000 0.416 56 H N 2.611 121.640 119.070 -0.067 0.000 2.676 56 H HA 0.712 5.266 4.556 -0.002 0.000 0.352 56 H C 0.847 176.131 175.328 -0.073 0.000 1.193 56 H CA -0.207 55.803 56.048 -0.064 0.000 1.243 56 H CB 1.753 31.485 29.762 -0.050 0.000 1.751 56 H HN 0.761 nan 8.280 nan 0.000 0.567 57 G N 0.394 109.236 108.800 0.071 0.000 2.160 57 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.251 57 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.251 57 G C 0.854 175.719 174.900 -0.060 0.000 1.008 57 G CA 0.601 45.699 45.100 -0.004 0.000 0.724 57 G HN 0.527 nan 8.290 nan 0.000 0.514 58 L N -1.107 120.066 121.223 -0.084 0.000 2.046 58 L HA 0.145 4.484 4.340 -0.002 0.000 0.208 58 L C 1.820 178.589 176.870 -0.169 0.000 1.077 58 L CA 2.116 56.878 54.840 -0.131 0.000 0.747 58 L CB -0.092 41.890 42.059 -0.128 0.000 0.896 58 L HN 0.467 nan 8.230 nan 0.000 0.432 59 T N -2.494 111.978 114.554 -0.136 0.000 2.681 59 T HA 0.457 4.806 4.350 -0.002 0.000 0.296 59 T C -0.917 173.761 174.700 -0.036 0.000 1.157 59 T CA -0.222 61.804 62.100 -0.122 0.000 1.025 59 T CB 1.662 70.496 68.868 -0.056 0.000 1.441 59 T HN 0.168 nan 8.240 nan 0.000 0.504 60 T N -1.452 113.124 114.554 0.037 0.000 2.916 60 T HA 0.721 5.070 4.350 -0.002 0.000 0.292 60 T C 1.256 176.064 174.700 0.179 0.000 1.064 60 T CA 0.205 62.352 62.100 0.078 0.000 1.011 60 T CB 1.057 69.958 68.868 0.055 0.000 1.152 60 T HN 0.676 nan 8.240 nan 0.000 0.510 61 E N 0.421 120.722 120.200 0.168 0.000 2.153 61 E HA -0.146 4.202 4.350 -0.002 0.000 0.194 61 E C 1.714 178.435 176.600 0.201 0.000 0.988 61 E CA 1.913 58.443 56.400 0.216 0.000 0.811 61 E CB -1.035 28.755 29.700 0.150 0.000 0.746 61 E HN 0.927 nan 8.360 nan 0.000 0.466 62 E N -0.692 119.597 120.200 0.149 0.000 2.106 62 E HA -0.126 4.223 4.350 -0.002 0.000 0.192 62 E C 2.191 178.896 176.600 0.175 0.000 0.984 62 E CA 1.194 57.672 56.400 0.130 0.000 0.806 62 E CB 0.068 29.821 29.700 0.088 0.000 0.750 62 E HN 0.455 nan 8.360 nan 0.000 0.458 63 E N -0.441 119.892 120.200 0.221 0.000 2.230 63 E HA -0.029 4.320 4.350 -0.002 0.000 0.192 63 E C -0.163 176.765 176.600 0.546 0.000 0.987 63 E CA 0.198 56.773 56.400 0.291 0.000 0.841 63 E CB 0.116 29.920 29.700 0.174 0.000 0.783 63 E HN 0.047 nan 8.360 nan 0.000 0.481 64 F N 2.085 122.222 119.950 0.311 0.000 2.573 64 F HA 0.203 4.729 4.527 -0.002 0.000 0.349 64 F C 0.084 175.978 175.800 0.158 0.000 1.213 64 F CA -1.603 56.558 58.000 0.268 0.000 1.300 64 F CB -0.574 38.524 39.000 0.163 0.000 1.661 64 F HN -0.279 nan 8.300 nan 0.000 0.616 65 V N 0.737 120.751 119.914 0.168 0.000 3.295 65 V HA 0.398 4.516 4.120 -0.002 0.000 0.308 65 V C 0.684 176.741 176.094 -0.062 0.000 1.068 65 V CA -1.030 61.291 62.300 0.036 0.000 1.062 65 V CB 0.807 32.686 31.823 0.092 0.000 1.162 65 V HN 0.419 nan 8.190 nan 0.000 0.456 66 E N 0.699 120.862 120.200 -0.062 0.000 2.481 66 E HA 0.434 4.782 4.350 -0.002 0.000 0.263 66 E C 0.085 176.646 176.600 -0.065 0.000 0.992 66 E CA 1.364 57.727 56.400 -0.062 0.000 0.938 66 E CB 0.557 30.230 29.700 -0.045 0.000 0.933 66 E HN 1.345 nan 8.360 nan 0.000 0.453 67 G N 2.622 111.372 108.800 -0.083 0.000 2.324 67 G HA2 0.231 4.189 3.960 -0.002 0.000 0.293 67 G HA3 0.231 4.189 3.960 -0.002 0.000 0.293 67 G C -1.234 173.484 174.900 -0.303 0.000 1.297 67 G CA -0.738 44.194 45.100 -0.280 0.000 0.853 67 G HN 0.462 nan 8.290 nan 0.000 0.535 68 I N 0.683 121.002 120.570 -0.418 0.000 2.354 68 I HA 0.482 4.650 4.170 -0.002 0.000 0.292 68 I C -0.924 174.963 176.117 -0.384 0.000 0.989 68 I CA -0.661 60.471 61.300 -0.279 0.000 1.188 68 I CB 1.374 39.274 38.000 -0.166 0.000 1.342 68 I HN 0.393 nan 8.210 nan 0.000 0.457 69 Y N 4.829 124.938 120.300 -0.318 0.000 2.468 69 Y HA 0.485 5.035 4.550 -0.001 0.000 0.342 69 Y C -0.038 175.719 175.900 -0.239 0.000 1.021 69 Y CA -0.838 57.078 58.100 -0.306 0.000 1.079 69 Y CB 1.934 39.975 38.460 -0.699 0.000 1.226 69 Y HN 0.388 nan 8.280 nan 0.000 0.460 70 K N 2.052 122.480 120.400 0.047 0.000 2.376 70 K HA 0.690 5.009 4.320 -0.002 0.000 0.257 70 K C -2.017 174.628 176.600 0.075 0.000 0.939 70 K CA -0.587 55.633 56.287 -0.112 0.000 0.809 70 K CB 1.311 33.393 32.500 -0.697 0.000 1.121 70 K HN 0.539 nan 8.250 nan 0.000 0.425 71 V N 4.513 124.498 119.914 0.117 0.000 2.347 71 V HA 0.257 4.376 4.120 -0.002 0.000 0.280 71 V C -0.574 175.542 176.094 0.037 0.000 1.021 71 V CA -0.608 61.756 62.300 0.106 0.000 0.847 71 V CB 1.259 33.180 31.823 0.164 0.000 0.990 71 V HN 0.806 nan 8.190 nan 0.000 0.444 72 E N 5.131 125.340 120.200 0.015 0.000 2.133 72 E HA 0.531 4.880 4.350 -0.002 0.000 0.274 72 E C -1.056 175.515 176.600 -0.049 0.000 0.930 72 E CA -0.515 55.839 56.400 -0.076 0.000 0.770 72 E CB 2.374 31.983 29.700 -0.152 0.000 1.104 72 E HN 0.546 nan 8.360 nan 0.000 0.403 73 I N 2.732 123.260 120.570 -0.070 0.000 2.339 73 I HA 0.108 4.276 4.170 -0.002 0.000 0.290 73 I C -0.257 175.850 176.117 -0.017 0.000 0.994 73 I CA -0.576 60.683 61.300 -0.069 0.000 1.191 73 I CB 1.192 39.112 38.000 -0.134 0.000 1.343 73 I HN 0.299 nan 8.210 nan 0.000 0.458 74 D N 4.996 125.405 120.400 0.014 0.000 2.619 74 D HA 0.036 4.675 4.640 -0.002 0.000 0.224 74 D C 1.605 177.946 176.300 0.068 0.000 1.133 74 D CA 0.085 54.131 54.000 0.077 0.000 1.017 74 D CB 0.566 41.429 40.800 0.105 0.000 1.077 74 D HN 0.631 nan 8.370 nan 0.000 0.503 75 T N -2.032 112.568 114.554 0.077 0.000 2.867 75 T HA -0.170 4.179 4.350 -0.002 0.000 0.268 75 T C 1.723 176.579 174.700 0.260 0.000 1.057 75 T CA 0.692 62.860 62.100 0.113 0.000 1.136 75 T CB 0.292 69.267 68.868 0.178 0.000 0.874 75 T HN 0.163 nan 8.240 nan 0.000 0.466 76 K N 1.014 121.551 120.400 0.229 0.000 2.025 76 K HA -0.050 4.268 4.320 -0.002 0.000 0.207 76 K C 2.586 179.295 176.600 0.182 0.000 1.049 76 K CA 1.488 57.908 56.287 0.222 0.000 0.933 76 K CB -0.279 32.300 32.500 0.131 0.000 0.714 76 K HN 0.358 nan 8.250 nan 0.000 0.438 77 S N 0.144 115.923 115.700 0.131 0.000 2.402 77 S HA -0.154 4.315 4.470 -0.002 0.000 0.229 77 S C 1.521 176.168 174.600 0.077 0.000 1.021 77 S CA 0.971 59.227 58.200 0.092 0.000 0.974 77 S CB -0.425 62.820 63.200 0.075 0.000 0.800 77 S HN 0.385 nan 8.310 nan 0.000 0.484 78 Y N 1.144 121.406 120.300 -0.065 0.000 2.070 78 Y HA -0.222 4.326 4.550 -0.002 0.000 0.280 78 Y C 1.886 177.688 175.900 -0.162 0.000 1.148 78 Y CA 1.379 59.357 58.100 -0.202 0.000 1.125 78 Y CB -0.704 37.507 38.460 -0.415 0.000 0.975 78 Y HN 0.272 nan 8.280 nan 0.000 0.492 79 W N 0.679 121.969 121.300 -0.016 0.000 2.388 79 W HA -0.121 4.538 4.660 -0.002 0.000 0.294 79 W C 2.410 178.869 176.519 -0.101 0.000 1.212 79 W CA 1.249 58.536 57.345 -0.097 0.000 1.271 79 W CB -0.186 29.306 29.460 0.053 0.000 1.126 79 W HN -0.063 nan 8.180 nan 0.000 0.535 80 K N 0.031 120.528 120.400 0.162 0.000 2.147 80 K HA -0.097 4.222 4.320 -0.002 0.000 0.205 80 K C 2.112 178.721 176.600 0.015 0.000 1.049 80 K CA 1.285 57.621 56.287 0.082 0.000 0.936 80 K CB -0.393 32.150 32.500 0.072 0.000 0.722 80 K HN 0.101 nan 8.250 nan 0.000 0.446 81 A N 0.610 123.403 122.820 -0.044 0.000 2.167 81 A HA 0.026 4.345 4.320 -0.002 0.000 0.214 81 A C 1.693 179.214 177.584 -0.105 0.000 1.151 81 A CA 0.721 52.714 52.037 -0.073 0.000 0.735 81 A CB -0.145 18.805 19.000 -0.083 0.000 0.802 81 A HN 0.154 nan 8.150 nan 0.000 0.467 82 L N -1.666 119.478 121.223 -0.132 0.000 2.607 82 L HA 0.241 4.579 4.340 -0.002 0.000 0.228 82 L C 1.494 178.367 176.870 0.005 0.000 1.123 82 L CA 0.589 55.372 54.840 -0.096 0.000 0.890 82 L CB 0.104 42.068 42.059 -0.158 0.000 1.103 82 L HN 0.538 nan 8.230 nan 0.000 0.468 83 G N 0.957 109.772 108.800 0.024 0.000 2.132 83 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.234 83 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.234 83 G C -0.105 174.833 174.900 0.063 0.000 0.989 83 G CA 0.186 45.309 45.100 0.039 0.000 0.676 83 G HN 0.250 nan 8.290 nan 0.000 0.522 84 I N -0.631 120.002 120.570 0.104 0.000 2.530 84 I HA 0.884 5.053 4.170 -0.002 0.000 0.297 84 I C 0.570 176.741 176.117 0.089 0.000 1.011 84 I CA -0.427 60.933 61.300 0.099 0.000 1.107 84 I CB 1.851 39.931 38.000 0.134 0.000 1.285 84 I HN 0.761 nan 8.210 nan 0.000 0.436 85 S N 6.654 122.377 115.700 0.039 0.000 2.409 85 S HA 0.682 5.150 4.470 -0.002 0.000 0.308 85 S C -2.062 172.497 174.600 -0.069 0.000 1.080 85 S CA -1.055 57.155 58.200 0.017 0.000 1.081 85 S CB -0.073 63.143 63.200 0.026 0.000 1.009 85 S HN 0.833 nan 8.310 nan 0.000 0.502 86 P HA 0.323 nan 4.420 nan 0.000 0.284 86 P C 0.433 177.533 177.300 -0.333 0.000 1.287 86 P CA -0.747 62.197 63.100 -0.259 0.000 0.824 86 P CB 0.631 32.300 31.700 -0.051 0.000 1.180 87 F N 0.201 119.706 119.950 -0.742 0.000 2.149 87 F HA 0.041 4.566 4.527 -0.002 0.000 0.294 87 F C 0.991 176.527 175.800 -0.439 0.000 1.095 87 F CA 1.055 58.611 58.000 -0.740 0.000 1.276 87 F CB -0.650 37.739 39.000 -1.019 0.000 1.023 87 F HN 0.292 nan 8.300 nan 0.000 0.480 88 H N 0.202 119.234 119.070 -0.063 0.000 2.511 88 H HA 0.165 4.719 4.556 -0.002 0.000 0.346 88 H C 1.244 176.494 175.328 -0.130 0.000 1.128 88 H CA -0.224 55.774 56.048 -0.083 0.000 1.342 88 H CB 0.804 30.671 29.762 0.175 0.000 1.470 88 H HN 0.006 nan 8.280 nan 0.000 0.546 89 E N 1.415 121.543 120.200 -0.121 0.000 2.106 89 E HA -0.078 4.271 4.350 -0.002 0.000 0.192 89 E C 0.338 176.923 176.600 -0.024 0.000 0.984 89 E CA 1.185 57.502 56.400 -0.138 0.000 0.806 89 E CB 0.147 29.680 29.700 -0.278 0.000 0.750 89 E HN 0.756 nan 8.360 nan 0.000 0.458 90 H N -3.450 115.653 119.070 0.055 0.000 2.917 90 H HA 0.649 5.204 4.556 -0.002 0.000 0.299 90 H C -1.294 173.922 175.328 -0.186 0.000 1.418 90 H CA -0.841 55.189 56.048 -0.030 0.000 1.138 90 H CB 0.880 30.619 29.762 -0.039 0.000 1.830 90 H HN -0.060 nan 8.280 nan 0.000 0.514 91 A N 0.864 123.568 122.820 -0.193 0.000 2.317 91 A HA 0.505 4.824 4.320 -0.002 0.000 0.327 91 A C -0.451 177.014 177.584 -0.200 0.000 1.178 91 A CA -0.574 51.034 52.037 -0.716 0.000 0.817 91 A CB 1.231 19.496 19.000 -1.225 0.000 1.189 91 A HN 0.647 nan 8.150 nan 0.000 0.489 92 E N 0.633 120.800 120.200 -0.056 0.000 2.256 92 E HA 0.622 4.971 4.350 -0.002 0.000 0.267 92 E C -1.574 175.090 176.600 0.108 0.000 0.892 92 E CA -0.663 55.777 56.400 0.066 0.000 0.775 92 E CB 2.382 32.166 29.700 0.141 0.000 1.207 92 E HN 0.414 nan 8.360 nan 0.000 0.420 93 V N 2.828 122.811 119.914 0.115 0.000 2.524 93 V HA 0.349 4.468 4.120 -0.002 0.000 0.297 93 V C -0.757 175.499 176.094 0.269 0.000 1.035 93 V CA -0.862 61.557 62.300 0.199 0.000 0.867 93 V CB 1.620 33.566 31.823 0.205 0.000 1.004 93 V HN 0.392 nan 8.190 nan 0.000 0.426 94 V N 6.210 126.282 119.914 0.264 0.000 2.495 94 V HA 0.796 4.915 4.120 -0.002 0.000 0.298 94 V C -0.592 175.716 176.094 0.356 0.000 1.031 94 V CA -0.500 61.940 62.300 0.233 0.000 0.871 94 V CB 1.452 33.371 31.823 0.161 0.000 0.988 94 V HN 0.872 nan 8.190 nan 0.000 0.432 95 F N 0.888 120.927 119.950 0.148 0.000 2.678 95 F HA 0.699 5.226 4.527 -0.000 0.000 0.308 95 F C -0.473 175.401 175.800 0.122 0.000 1.118 95 F CA -0.856 57.213 58.000 0.115 0.000 0.959 95 F CB 1.160 40.210 39.000 0.083 0.000 1.305 95 F HN 0.261 nan 8.300 nan 0.000 0.443 96 T N 2.168 116.837 114.554 0.193 0.000 2.856 96 T HA 0.725 5.074 4.350 -0.002 0.000 0.292 96 T C -0.238 174.570 174.700 0.180 0.000 0.980 96 T CA 0.048 62.204 62.100 0.093 0.000 1.091 96 T CB 1.120 70.040 68.868 0.086 0.000 0.936 96 T HN 0.948 nan 8.240 nan 0.000 0.503 97 A N 3.032 125.882 122.820 0.049 0.000 2.386 97 A HA 0.708 5.027 4.320 -0.002 0.000 0.311 97 A C 0.416 177.973 177.584 -0.046 0.000 1.068 97 A CA -1.004 50.994 52.037 -0.066 0.000 0.743 97 A CB 0.381 19.039 19.000 -0.570 0.000 1.258 97 A HN 0.944 nan 8.150 nan 0.000 0.429 98 N N 0.576 119.332 118.700 0.093 0.000 2.829 98 N HA -0.203 4.536 4.740 -0.002 0.000 0.250 98 N C 0.116 175.635 175.510 0.015 0.000 1.090 98 N CA 1.155 54.214 53.050 0.015 0.000 0.781 98 N CB -0.909 37.478 38.487 -0.167 0.000 1.124 98 N HN 0.816 nan 8.380 nan 0.000 0.559 99 D N -0.142 120.287 120.400 0.049 0.000 2.194 99 D HA 0.132 4.771 4.640 -0.002 0.000 0.204 99 D C 1.425 177.742 176.300 0.028 0.000 0.964 99 D CA 1.617 55.635 54.000 0.031 0.000 0.846 99 D CB 0.069 40.896 40.800 0.046 0.000 0.962 99 D HN 0.583 nan 8.370 nan 0.000 0.490 100 S N -0.520 115.203 115.700 0.039 0.000 2.449 100 S HA 0.615 5.084 4.470 -0.002 0.000 0.237 100 S C 0.637 175.250 174.600 0.021 0.000 1.214 100 S CA 0.067 58.283 58.200 0.026 0.000 1.226 100 S CB -0.209 nan 63.200 nan 0.000 0.904 100 S HN 0.381 nan 8.310 nan 0.000 0.490 101 G N 1.666 110.477 108.800 0.018 0.000 2.707 101 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.686 101 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.686 101 G C -3.248 171.665 174.900 0.021 0.000 1.315 101 G CA -0.635 44.474 45.100 0.015 0.000 0.832 101 G HN 0.317 nan 8.290 nan 0.000 0.573 102 P HA 0.304 nan 4.420 nan 0.000 0.264 102 P C -0.258 177.062 177.300 0.034 0.000 1.193 102 P CA 0.340 63.463 63.100 0.039 0.000 0.763 102 P CB 0.658 32.387 31.700 0.048 0.000 0.810 103 R N 1.122 121.658 120.500 0.060 0.000 2.836 103 R HA 0.746 5.084 4.340 -0.002 0.000 0.269 103 R C 0.141 176.413 176.300 -0.045 0.000 1.010 103 R CA -0.954 55.087 56.100 -0.098 0.000 0.930 103 R CB 1.163 31.235 30.300 -0.381 0.000 1.218 103 R HN 0.442 nan 8.270 nan 0.000 0.473 104 R N 1.271 121.668 120.500 -0.172 0.000 2.294 104 R HA 0.574 4.913 4.340 -0.002 0.000 0.319 104 R C -0.983 175.206 176.300 -0.186 0.000 0.984 104 R CA -0.418 55.664 56.100 -0.029 0.000 0.861 104 R CB 0.301 30.592 30.300 -0.015 0.000 1.104 104 R HN 0.599 nan 8.270 nan 0.000 0.451 105 Y N 0.513 120.869 120.300 0.093 0.000 2.364 105 Y HA 0.502 5.051 4.550 -0.002 0.000 0.340 105 Y C 0.438 176.313 175.900 -0.041 0.000 0.975 105 Y CA -0.710 57.397 58.100 0.012 0.000 1.089 105 Y CB 2.900 41.381 38.460 0.035 0.000 1.192 105 Y HN 0.579 nan 8.280 nan 0.000 0.454 106 T N 5.272 119.855 114.554 0.050 0.000 2.770 106 T HA 0.450 4.799 4.350 -0.002 0.000 0.283 106 T C -0.588 174.090 174.700 -0.037 0.000 0.988 106 T CA -0.507 61.593 62.100 -0.001 0.000 0.957 106 T CB 0.321 69.181 68.868 -0.012 0.000 0.930 106 T HN 0.236 nan 8.240 nan 0.000 0.443 107 I N 3.533 124.069 120.570 -0.057 0.000 2.312 107 I HA 0.569 4.738 4.170 -0.002 0.000 0.290 107 I C 0.414 176.497 176.117 -0.056 0.000 1.008 107 I CA -1.261 59.994 61.300 -0.075 0.000 1.226 107 I CB 0.468 38.425 38.000 -0.073 0.000 1.371 107 I HN 0.655 nan 8.210 nan 0.000 0.468 108 A N 5.596 128.392 122.820 -0.040 0.000 2.330 108 A HA 0.940 5.259 4.320 -0.002 0.000 0.327 108 A C -0.385 177.193 177.584 -0.011 0.000 1.155 108 A CA -0.482 51.536 52.037 -0.033 0.000 0.803 108 A CB 1.356 20.342 19.000 -0.022 0.000 1.208 108 A HN 0.795 nan 8.150 nan 0.000 0.477 109 A N 1.424 124.233 122.820 -0.018 0.000 2.414 109 A HA 0.721 5.040 4.320 -0.002 0.000 0.306 109 A C -1.359 176.239 177.584 0.022 0.000 1.054 109 A CA -0.455 51.592 52.037 0.018 0.000 0.724 109 A CB 1.319 20.308 19.000 -0.018 0.000 1.267 109 A HN 1.625 nan 8.150 nan 0.000 0.418 110 L N 2.688 123.963 121.223 0.087 0.000 2.319 110 L HA 0.660 4.998 4.340 -0.002 0.000 0.281 110 L C -1.363 175.618 176.870 0.186 0.000 1.005 110 L CA -0.230 54.671 54.840 0.101 0.000 0.828 110 L CB 0.984 43.101 42.059 0.096 0.000 1.227 110 L HN 0.613 nan 8.230 nan 0.000 0.415 111 L N 4.443 125.790 121.223 0.207 0.000 2.307 111 L HA 0.658 4.997 4.340 -0.002 0.000 0.284 111 L C -0.022 177.209 176.870 0.601 0.000 1.023 111 L CA -0.327 54.752 54.840 0.399 0.000 0.810 111 L CB 1.667 43.911 42.059 0.308 0.000 1.231 111 L HN 0.638 nan 8.230 nan 0.000 0.423 112 S N 2.308 118.328 115.700 0.533 0.000 2.634 112 S HA 0.454 4.922 4.470 -0.002 0.000 0.296 112 S C -1.990 172.586 174.600 -0.041 0.000 1.104 112 S CA -1.018 57.351 58.200 0.282 0.000 0.920 112 S CB 2.355 65.654 63.200 0.165 0.000 1.111 112 S HN 0.373 nan 8.310 nan 0.000 0.493 113 P HA -0.039 nan 4.420 nan 0.000 0.218 113 P C -0.017 177.143 177.300 -0.234 0.000 1.148 113 P CA 1.307 63.944 63.100 -0.771 0.000 0.822 113 P CB 0.061 31.365 31.700 -0.660 0.000 0.784 114 Y N -1.964 118.291 120.300 -0.074 0.000 2.612 114 Y HA 0.454 5.003 4.550 -0.002 0.000 0.250 114 Y C 0.695 176.669 175.900 0.123 0.000 1.175 114 Y CA -0.126 57.960 58.100 -0.022 0.000 1.205 114 Y CB 0.634 38.989 38.460 -0.176 0.000 1.201 114 Y HN -0.172 nan 8.280 nan 0.000 0.532 115 S N -0.014 115.898 115.700 0.353 0.000 2.547 115 S HA 0.669 5.138 4.470 -0.002 0.000 0.270 115 S C -1.819 172.952 174.600 0.285 0.000 1.150 115 S CA -0.496 57.857 58.200 0.255 0.000 0.850 115 S CB 0.886 64.155 63.200 0.115 0.000 1.118 115 S HN 0.191 nan 8.310 nan 0.000 0.461 116 Y N -0.549 119.793 120.300 0.069 0.000 2.609 116 Y HA 0.850 5.399 4.550 -0.002 0.000 0.336 116 Y C -0.885 175.029 175.900 0.024 0.000 1.129 116 Y CA -0.933 57.199 58.100 0.053 0.000 1.040 116 Y CB 0.977 39.452 38.460 0.026 0.000 1.310 116 Y HN 0.471 nan 8.280 nan 0.000 0.460 117 S N 0.788 116.606 115.700 0.196 0.000 2.542 117 S HA 0.746 5.215 4.470 -0.002 0.000 0.293 117 S C -1.074 173.643 174.600 0.196 0.000 1.089 117 S CA -0.732 57.530 58.200 0.104 0.000 0.961 117 S CB 1.938 65.174 63.200 0.061 0.000 1.062 117 S HN 0.852 nan 8.310 nan 0.000 0.483 118 T N 0.846 115.488 114.554 0.147 0.000 2.900 118 T HA 0.722 5.070 4.350 -0.002 0.000 0.295 118 T C -1.043 173.692 174.700 0.059 0.000 1.044 118 T CA -0.299 61.872 62.100 0.118 0.000 0.995 118 T CB 1.821 70.778 68.868 0.148 0.000 1.072 118 T HN 0.553 nan 8.240 nan 0.000 0.473 119 T N 1.615 116.185 114.554 0.027 0.000 2.896 119 T HA 0.779 5.128 4.350 -0.002 0.000 0.297 119 T C -1.528 173.156 174.700 -0.026 0.000 1.108 119 T CA -0.353 61.749 62.100 0.004 0.000 1.004 119 T CB 1.319 70.190 68.868 0.005 0.000 1.159 119 T HN 0.968 nan 8.240 nan 0.000 0.499 120 A N 2.566 125.362 122.820 -0.039 0.000 2.343 120 A HA 0.773 5.092 4.320 -0.002 0.000 0.316 120 A C -1.076 176.482 177.584 -0.043 0.000 1.104 120 A CA -0.530 51.465 52.037 -0.070 0.000 0.768 120 A CB 1.365 20.298 19.000 -0.111 0.000 1.213 120 A HN 0.703 nan 8.150 nan 0.000 0.456 121 V N 3.123 123.010 119.914 -0.044 0.000 2.409 121 V HA 0.465 4.584 4.120 -0.002 0.000 0.291 121 V C -0.499 175.547 176.094 -0.081 0.000 1.020 121 V CA -0.461 61.811 62.300 -0.047 0.000 0.848 121 V CB 1.497 33.298 31.823 -0.036 0.000 0.990 121 V HN 0.649 nan 8.190 nan 0.000 0.430 122 V N 4.097 123.941 119.914 -0.117 0.000 2.409 122 V HA 0.541 4.660 4.120 -0.002 0.000 0.291 122 V C 0.179 176.157 176.094 -0.192 0.000 1.020 122 V CA -0.267 61.883 62.300 -0.249 0.000 0.848 122 V CB 1.923 33.581 31.823 -0.275 0.000 0.990 122 V HN 0.910 nan 8.190 nan 0.000 0.430 123 T N 3.991 118.421 114.554 -0.208 0.000 2.888 123 T HA 0.365 4.714 4.350 -0.002 0.000 0.284 123 T C 0.084 174.705 174.700 -0.132 0.000 1.017 123 T CA -0.421 61.602 62.100 -0.128 0.000 1.022 123 T CB 1.669 70.488 68.868 -0.082 0.000 1.013 123 T HN 0.727 nan 8.240 nan 0.000 0.465 124 N N 0.000 118.651 118.700 -0.082 0.000 1.763 124 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 124 N CA 0.000 53.013 53.050 -0.061 0.000 0.885 124 N CB 0.000 38.463 38.487 -0.039 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667