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 2b15_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 0.000 175.019 174.990 0.048 0.000 1.270 10 C CA 0.000 59.043 59.018 0.041 0.000 1.963 10 C CB 0.000 27.781 27.740 0.068 0.000 2.134 11 P HA 0.241 nan 4.420 nan 0.000 0.241 11 P C -0.071 177.277 177.300 0.081 0.000 1.191 11 P CA 0.516 63.701 63.100 0.141 0.000 0.771 11 P CB 0.579 32.469 31.700 0.317 0.000 0.929 12 L N 0.100 121.261 121.223 -0.105 0.000 2.439 12 L HA 0.615 4.955 4.340 -0.000 0.000 0.270 12 L C -1.151 175.638 176.870 -0.134 0.000 0.972 12 L CA -0.702 54.032 54.840 -0.176 0.000 0.836 12 L CB 2.184 43.927 42.059 -0.527 0.000 1.255 12 L HN -0.230 nan 8.230 nan 0.000 0.404 13 M N 5.416 124.949 119.600 -0.112 0.000 2.457 13 M HA 0.632 5.112 4.480 -0.000 0.000 0.300 13 M C -1.961 174.232 176.300 -0.177 0.000 1.141 13 M CA -0.581 54.602 55.300 -0.195 0.000 0.901 13 M CB 2.247 34.710 32.600 -0.228 0.000 1.687 13 M HN 0.384 nan 8.290 nan 0.000 0.449 14 V N 4.326 124.113 119.914 -0.213 0.000 2.495 14 V HA 0.576 4.696 4.120 -0.000 0.000 0.298 14 V C -0.587 175.399 176.094 -0.181 0.000 1.031 14 V CA -0.792 61.410 62.300 -0.162 0.000 0.871 14 V CB 2.050 33.792 31.823 -0.134 0.000 0.988 14 V HN 0.841 nan 8.190 nan 0.000 0.432 15 K N 3.390 123.706 120.400 -0.140 0.000 2.397 15 K HA 0.811 5.131 4.320 -0.000 0.000 0.253 15 K C -1.907 174.624 176.600 -0.114 0.000 0.932 15 K CA -0.466 55.746 56.287 -0.125 0.000 0.795 15 K CB 2.224 34.665 32.500 -0.098 0.000 1.159 15 K HN 0.489 nan 8.250 nan 0.000 0.424 16 V N 5.346 125.181 119.914 -0.131 0.000 2.588 16 V HA 0.504 4.624 4.120 -0.000 0.000 0.304 16 V C -0.612 175.391 176.094 -0.151 0.000 1.042 16 V CA -0.911 61.292 62.300 -0.161 0.000 0.877 16 V CB 1.614 33.290 31.823 -0.246 0.000 0.996 16 V HN 0.703 nan 8.190 nan 0.000 0.425 17 L N 2.797 123.950 121.223 -0.116 0.000 2.341 17 L HA 0.666 5.006 4.340 -0.000 0.000 0.267 17 L C -0.765 176.069 176.870 -0.061 0.000 1.009 17 L CA -0.596 54.202 54.840 -0.070 0.000 0.819 17 L CB 2.231 44.280 42.059 -0.016 0.000 1.323 17 L HN 0.574 nan 8.230 nan 0.000 0.425 18 D N 1.022 121.419 120.400 -0.006 0.000 2.392 18 D HA 0.357 4.997 4.640 -0.000 0.000 0.228 18 D C 0.335 176.736 176.300 0.169 0.000 1.074 18 D CA -0.337 53.720 54.000 0.095 0.000 0.838 18 D CB 2.247 43.120 40.800 0.121 0.000 1.067 18 D HN 0.612 nan 8.370 nan 0.000 0.511 19 A N 3.338 126.299 122.820 0.235 0.000 2.206 19 A HA 0.045 4.365 4.320 -0.000 0.000 0.211 19 A C 1.831 179.533 177.584 0.197 0.000 1.158 19 A CA 0.381 52.532 52.037 0.189 0.000 0.761 19 A CB 0.182 19.290 19.000 0.180 0.000 0.801 19 A HN 0.480 nan 8.150 nan 0.000 0.473 20 V N -0.506 119.578 119.914 0.282 0.000 2.500 20 V HA -0.089 4.031 4.120 -0.000 0.000 0.243 20 V C 2.433 178.632 176.094 0.175 0.000 1.039 20 V CA 1.775 64.216 62.300 0.234 0.000 1.053 20 V CB -0.503 31.518 31.823 0.330 0.000 0.695 20 V HN 0.529 nan 8.190 nan 0.000 0.463 21 R N 0.064 120.675 120.500 0.185 0.000 2.223 21 R HA 0.285 4.625 4.340 -0.000 0.000 0.198 21 R C 1.348 177.705 176.300 0.095 0.000 0.984 21 R CA 0.667 56.844 56.100 0.128 0.000 1.018 21 R CB 0.134 30.511 30.300 0.128 0.000 0.945 21 R HN 0.524 nan 8.270 nan 0.000 0.479 22 G N 1.467 110.326 108.800 0.099 0.000 2.326 22 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.286 22 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.286 22 G C -0.455 174.479 174.900 0.057 0.000 1.096 22 G CA 0.351 45.494 45.100 0.070 0.000 1.003 22 G HN 0.283 nan 8.290 nan 0.000 0.503 23 S N 0.219 115.954 115.700 0.058 0.000 2.638 23 S HA 0.800 5.270 4.470 -0.000 0.000 0.274 23 S C -2.770 171.845 174.600 0.024 0.000 1.157 23 S CA -1.004 57.222 58.200 0.042 0.000 0.826 23 S CB 2.971 66.203 63.200 0.053 0.000 1.139 23 S HN 0.281 nan 8.310 nan 0.000 0.474 24 P HA 0.248 nan 4.420 nan 0.000 0.269 24 P C -1.296 175.984 177.300 -0.033 0.000 1.209 24 P CA -0.174 62.913 63.100 -0.021 0.000 0.776 24 P CB 0.198 31.890 31.700 -0.014 0.000 0.876 25 A N 4.253 126.998 122.820 -0.125 0.000 2.316 25 A HA 0.444 4.764 4.320 -0.000 0.000 0.311 25 A C 0.330 177.825 177.584 -0.148 0.000 1.339 25 A CA -0.612 51.276 52.037 -0.248 0.000 0.960 25 A CB -0.722 17.862 19.000 -0.693 0.000 1.152 25 A HN 0.450 nan 8.150 nan 0.000 0.547 26 I N 2.087 122.677 120.570 0.034 0.000 2.499 26 I HA 0.221 4.391 4.170 -0.000 0.000 0.296 26 I C 0.246 176.400 176.117 0.061 0.000 0.992 26 I CA -0.482 60.835 61.300 0.029 0.000 1.297 26 I CB 0.849 38.873 38.000 0.040 0.000 1.410 26 I HN 0.727 nan 8.210 nan 0.000 0.507 27 N N 2.166 120.873 118.700 0.012 0.000 2.747 27 N HA -0.133 4.607 4.740 -0.000 0.000 0.249 27 N C -0.773 174.752 175.510 0.026 0.000 1.107 27 N CA 0.360 53.420 53.050 0.016 0.000 0.707 27 N CB -1.221 37.284 38.487 0.030 0.000 1.054 27 N HN 0.255 nan 8.380 nan 0.000 0.555 28 V N 0.594 120.489 119.914 -0.031 0.000 2.461 28 V HA 0.532 4.652 4.120 -0.000 0.000 0.275 28 V C 1.107 177.161 176.094 -0.066 0.000 1.047 28 V CA -0.584 61.677 62.300 -0.065 0.000 0.955 28 V CB 1.350 33.035 31.823 -0.230 0.000 0.988 28 V HN 0.378 nan 8.190 nan 0.000 0.471 29 A N 5.518 128.322 122.820 -0.028 0.000 2.388 29 A HA 0.633 4.953 4.320 -0.000 0.000 0.257 29 A C -0.377 177.170 177.584 -0.062 0.000 1.095 29 A CA -0.209 51.798 52.037 -0.051 0.000 0.791 29 A CB 0.529 19.545 19.000 0.026 0.000 1.029 29 A HN 0.708 nan 8.150 nan 0.000 0.489 30 V N 4.418 124.232 119.914 -0.167 0.000 2.577 30 V HA 0.364 4.484 4.120 -0.000 0.000 0.303 30 V C -0.664 175.260 176.094 -0.284 0.000 1.042 30 V CA -0.570 61.648 62.300 -0.137 0.000 0.872 30 V CB 1.611 33.355 31.823 -0.131 0.000 0.998 30 V HN 0.961 nan 8.190 nan 0.000 0.423 31 H N 3.102 122.103 119.070 -0.114 0.000 2.505 31 H HA 0.620 5.176 4.556 0.000 0.000 0.338 31 H C -1.031 174.111 175.328 -0.309 0.000 1.057 31 H CA -0.499 55.405 56.048 -0.241 0.000 1.202 31 H CB 2.511 32.147 29.762 -0.211 0.000 1.466 31 H HN 0.406 nan 8.280 nan 0.000 0.499 32 V N 4.701 124.439 119.914 -0.293 0.000 2.483 32 V HA 0.349 4.469 4.120 -0.000 0.000 0.295 32 V C -0.445 175.436 176.094 -0.356 0.000 1.035 32 V CA -0.589 61.628 62.300 -0.140 0.000 0.896 32 V CB 1.042 32.937 31.823 0.120 0.000 0.986 32 V HN 0.477 nan 8.190 nan 0.000 0.447 33 F N 2.538 122.569 119.950 0.135 0.000 2.593 33 F HA 0.748 5.275 4.527 0.000 0.000 0.320 33 F C 0.146 176.062 175.800 0.195 0.000 1.060 33 F CA -0.848 57.266 58.000 0.189 0.000 0.940 33 F CB 1.930 40.980 39.000 0.085 0.000 1.268 33 F HN 0.316 nan 8.300 nan 0.000 0.475 34 R N 1.692 122.406 120.500 0.356 0.000 2.561 34 R HA 0.373 4.713 4.340 -0.000 0.000 0.297 34 R C -1.087 175.218 176.300 0.008 0.000 0.969 34 R CA -0.849 55.193 56.100 -0.098 0.000 0.879 34 R CB 1.539 31.572 30.300 -0.446 0.000 1.178 34 R HN 0.689 nan 8.270 nan 0.000 0.445 35 K N 2.399 122.649 120.400 -0.250 0.000 2.416 35 K HA 0.166 4.486 4.320 -0.000 0.000 0.283 35 K C -0.305 176.112 176.600 -0.305 0.000 1.037 35 K CA 0.097 56.078 56.287 -0.510 0.000 0.995 35 K CB 1.043 33.094 32.500 -0.748 0.000 0.938 35 K HN 0.640 nan 8.250 nan 0.000 0.475 36 A N 2.760 125.439 122.820 -0.234 0.000 2.239 36 A HA 0.479 4.799 4.320 -0.000 0.000 0.303 36 A C 1.115 178.608 177.584 -0.151 0.000 1.114 36 A CA 0.263 52.215 52.037 -0.141 0.000 0.871 36 A CB 0.613 19.568 19.000 -0.076 0.000 1.201 36 A HN 0.845 nan 8.150 nan 0.000 0.506 37 A N -0.565 122.194 122.820 -0.102 0.000 1.978 37 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 37 A C 1.541 179.067 177.584 -0.097 0.000 1.170 37 A CA 2.216 54.199 52.037 -0.092 0.000 0.636 37 A CB -1.194 17.769 19.000 -0.061 0.000 0.810 37 A HN 1.183 nan 8.150 nan 0.000 0.448 38 D N -3.384 116.959 120.400 -0.095 0.000 2.349 38 D HA 0.190 4.830 4.640 -0.000 0.000 0.224 38 D C 0.379 176.603 176.300 -0.127 0.000 1.029 38 D CA 0.878 54.824 54.000 -0.091 0.000 0.879 38 D CB -0.616 40.144 40.800 -0.067 0.000 0.906 38 D HN 0.521 nan 8.370 nan 0.000 0.528 39 D N -1.456 118.836 120.400 -0.181 0.000 3.070 39 D HA -0.210 4.430 4.640 -0.000 0.000 0.210 39 D C 0.443 176.539 176.300 -0.340 0.000 1.103 39 D CA 1.275 55.119 54.000 -0.259 0.000 0.980 39 D CB -1.914 38.768 40.800 -0.196 0.000 1.100 39 D HN 0.942 nan 8.370 nan 0.000 0.423 40 T N -3.291 111.099 114.554 -0.273 0.000 2.934 40 T HA 0.589 4.939 4.350 -0.000 0.000 0.283 40 T C 0.060 174.587 174.700 -0.288 0.000 1.005 40 T CA -0.674 61.276 62.100 -0.251 0.000 1.041 40 T CB 1.339 70.153 68.868 -0.090 0.000 1.042 40 T HN 0.351 nan 8.240 nan 0.000 0.505 41 W N 1.185 122.447 121.300 -0.064 0.000 2.481 41 W HA 0.519 5.179 4.660 0.000 0.000 0.320 41 W C 0.792 177.361 176.519 0.084 0.000 1.209 41 W CA 0.192 57.514 57.345 -0.040 0.000 1.400 41 W CB 0.214 29.554 29.460 -0.201 0.000 1.361 41 W HN 1.034 nan 8.180 nan 0.000 0.456 42 E N 4.012 124.432 120.200 0.365 0.000 0.000 42 E HA 0.601 4.951 4.350 -0.000 0.000 0.000 42 E C -3.277 nan 176.600 nan 0.000 0.000 42 E CA -1.301 55.287 56.400 0.313 0.000 0.000 42 E CB 1.918 31.723 29.700 0.175 0.000 0.000 42 E HN 0.148 nan 8.360 nan 0.000 0.000 43 P HA 0.421 nan 4.420 nan 0.000 0.000 43 P C -1.140 176.264 177.300 0.172 0.000 0.000 43 P CA -0.376 62.839 63.100 0.191 0.000 0.000 43 P CB 1.132 32.908 31.700 0.126 0.000 0.000 44 F N 1.883 121.781 119.950 -0.087 0.000 2.496 44 F HA 0.809 5.336 4.527 -0.000 0.000 0.274 44 F C -0.518 175.256 175.800 -0.044 0.000 0.924 44 F CA 0.680 58.684 58.000 0.007 0.000 1.147 44 F CB 0.552 39.632 39.000 0.133 0.000 0.969 44 F HN 0.516 nan 8.300 nan 0.000 0.749 45 A N -0.201 122.564 122.820 -0.092 0.000 2.586 45 A HA 0.674 4.994 4.320 -0.000 0.000 0.291 45 A C -1.174 176.294 177.584 -0.193 0.000 1.062 45 A CA 0.070 51.983 52.037 -0.207 0.000 0.666 45 A CB 0.651 19.512 19.000 -0.232 0.000 1.281 45 A HN 0.607 nan 8.150 nan 0.000 0.421 46 S N -0.887 114.681 115.700 -0.219 0.000 2.588 46 S HA 0.973 5.443 4.470 -0.000 0.000 0.269 46 S C -0.200 174.252 174.600 -0.247 0.000 1.157 46 S CA 0.086 58.105 58.200 -0.301 0.000 0.824 46 S CB 1.148 64.074 63.200 -0.457 0.000 1.126 46 S HN 2.708 nan 8.310 nan 0.000 0.464 47 G N 0.385 109.023 108.800 -0.270 0.000 2.427 47 G HA2 0.582 4.542 3.960 -0.000 0.000 0.306 47 G HA3 0.582 4.542 3.960 -0.000 0.000 0.306 47 G C -2.325 172.472 174.900 -0.173 0.000 1.280 47 G CA -0.870 44.119 45.100 -0.185 0.000 0.837 47 G HN 0.742 nan 8.290 nan 0.000 0.482 48 K N 0.340 120.670 120.400 -0.117 0.000 2.464 48 K HA 0.587 4.907 4.320 -0.000 0.000 0.253 48 K C -0.091 176.463 176.600 -0.076 0.000 0.933 48 K CA -0.639 55.592 56.287 -0.093 0.000 0.801 48 K CB 2.197 34.658 32.500 -0.065 0.000 1.271 48 K HN 0.848 nan 8.250 nan 0.000 0.430 49 T N -0.629 113.876 114.554 -0.082 0.000 2.932 49 T HA 0.077 4.427 4.350 -0.000 0.000 0.312 49 T C 0.788 175.464 174.700 -0.040 0.000 1.071 49 T CA -0.562 61.494 62.100 -0.074 0.000 1.128 49 T CB 0.792 69.598 68.868 -0.104 0.000 0.984 49 T HN 0.565 nan 8.240 nan 0.000 0.549 50 S N 1.623 117.311 115.700 -0.020 0.000 2.632 50 S HA 0.207 4.677 4.470 -0.000 0.000 0.267 50 S C 1.339 175.937 174.600 -0.003 0.000 1.193 50 S CA -0.393 57.806 58.200 -0.002 0.000 1.003 50 S CB 0.352 63.567 63.200 0.024 0.000 1.073 50 S HN 0.724 nan 8.310 nan 0.000 0.553 51 E N 0.368 120.570 120.200 0.003 0.000 2.333 51 E HA -0.054 4.296 4.350 -0.000 0.000 0.198 51 E C 2.108 178.711 176.600 0.005 0.000 1.007 51 E CA 0.991 57.394 56.400 0.004 0.000 0.845 51 E CB -0.765 28.938 29.700 0.004 0.000 0.766 51 E HN 0.805 nan 8.360 nan 0.000 0.507 52 S N -1.054 114.652 115.700 0.009 0.000 2.593 52 S HA 0.293 4.763 4.470 -0.000 0.000 0.217 52 S C 1.835 176.432 174.600 -0.005 0.000 0.966 52 S CA 0.468 58.675 58.200 0.011 0.000 0.914 52 S CB 0.279 63.498 63.200 0.032 0.000 0.776 52 S HN 0.655 nan 8.310 nan 0.000 0.523 53 G N 0.666 109.452 108.800 -0.023 0.000 2.148 53 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.254 53 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.254 53 G C -0.273 174.581 174.900 -0.076 0.000 0.981 53 G CA 0.366 45.429 45.100 -0.061 0.000 0.670 53 G HN 0.637 nan 8.290 nan 0.000 0.528 54 E N -0.894 119.278 120.200 -0.046 0.000 2.212 54 E HA 0.684 5.034 4.350 -0.000 0.000 0.270 54 E C -0.785 175.744 176.600 -0.118 0.000 0.956 54 E CA -1.064 55.272 56.400 -0.107 0.000 0.825 54 E CB 2.178 31.850 29.700 -0.046 0.000 1.167 54 E HN 0.210 nan 8.360 nan 0.000 0.400 55 L N 3.039 124.108 121.223 -0.256 0.000 2.377 55 L HA 0.296 4.636 4.340 -0.000 0.000 0.270 55 L C -1.290 175.404 176.870 -0.294 0.000 0.991 55 L CA -0.280 54.450 54.840 -0.183 0.000 0.851 55 L CB 0.627 42.595 42.059 -0.152 0.000 1.218 55 L HN 0.558 nan 8.230 nan 0.000 0.420 56 H N 3.103 122.135 119.070 -0.064 0.000 2.615 56 H HA 0.563 5.119 4.556 0.000 0.000 0.346 56 H C 0.733 176.020 175.328 -0.068 0.000 1.200 56 H CA -0.149 55.863 56.048 -0.061 0.000 1.264 56 H CB 1.927 31.660 29.762 -0.048 0.000 1.699 56 H HN 0.782 nan 8.280 nan 0.000 0.567 57 G N 0.815 109.654 108.800 0.064 0.000 2.153 57 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.252 57 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.252 57 G C 1.103 175.972 174.900 -0.052 0.000 0.994 57 G CA 0.568 45.669 45.100 0.002 0.000 0.698 57 G HN 0.549 nan 8.290 nan 0.000 0.521 58 L N -0.986 120.190 121.223 -0.079 0.000 2.079 58 L HA 0.122 4.462 4.340 -0.000 0.000 0.210 58 L C 1.758 178.543 176.870 -0.141 0.000 1.081 58 L CA 2.085 56.856 54.840 -0.115 0.000 0.752 58 L CB -0.113 41.876 42.059 -0.117 0.000 0.896 58 L HN 0.499 nan 8.230 nan 0.000 0.433 59 T N -2.437 112.048 114.554 -0.114 0.000 2.671 59 T HA 0.423 4.773 4.350 -0.000 0.000 0.300 59 T C -0.883 173.805 174.700 -0.020 0.000 1.238 59 T CA -0.193 61.852 62.100 -0.093 0.000 1.020 59 T CB 1.685 70.550 68.868 -0.004 0.000 1.503 59 T HN 0.151 nan 8.240 nan 0.000 0.497 60 T N -0.968 113.617 114.554 0.052 0.000 2.930 60 T HA 0.529 4.879 4.350 -0.000 0.000 0.290 60 T C 1.060 175.864 174.700 0.174 0.000 1.052 60 T CA -0.415 61.734 62.100 0.082 0.000 1.017 60 T CB 1.561 70.463 68.868 0.057 0.000 1.137 60 T HN 0.382 nan 8.240 nan 0.000 0.511 61 E N 0.390 120.684 120.200 0.155 0.000 2.118 61 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 61 E C 1.971 178.683 176.600 0.185 0.000 0.992 61 E CA 1.842 58.357 56.400 0.192 0.000 0.804 61 E CB -0.549 29.229 29.700 0.131 0.000 0.741 61 E HN 0.862 nan 8.360 nan 0.000 0.458 62 E N -0.356 119.928 120.200 0.140 0.000 2.051 62 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 62 E C 2.279 178.980 176.600 0.167 0.000 0.991 62 E CA 1.181 57.655 56.400 0.123 0.000 0.799 62 E CB -0.006 29.744 29.700 0.084 0.000 0.748 62 E HN 0.256 nan 8.360 nan 0.000 0.449 63 E N -0.111 120.213 120.200 0.206 0.000 2.285 63 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 63 E C 0.376 177.292 176.600 0.527 0.000 0.997 63 E CA 0.216 56.782 56.400 0.277 0.000 0.845 63 E CB -0.034 29.759 29.700 0.156 0.000 0.782 63 E HN 0.097 nan 8.360 nan 0.000 0.491 64 F N 3.022 123.155 119.950 0.305 0.000 2.626 64 F HA 0.102 4.629 4.527 0.000 0.000 0.353 64 F C 0.404 176.306 175.800 0.169 0.000 1.230 64 F CA -1.416 56.750 58.000 0.277 0.000 1.298 64 F CB -0.656 38.438 39.000 0.157 0.000 1.670 64 F HN -0.339 nan 8.300 nan 0.000 0.633 65 V N 0.356 120.362 119.914 0.153 0.000 3.441 65 V HA 0.331 4.451 4.120 -0.000 0.000 0.300 65 V C 0.761 176.800 176.094 -0.092 0.000 1.062 65 V CA -1.036 61.277 62.300 0.022 0.000 1.064 65 V CB 0.546 32.417 31.823 0.080 0.000 1.197 65 V HN 0.399 nan 8.190 nan 0.000 0.451 66 E N 0.579 120.736 120.200 -0.071 0.000 2.437 66 E HA 0.460 4.810 4.350 -0.000 0.000 0.263 66 E C 0.052 176.614 176.600 -0.064 0.000 1.030 66 E CA 1.216 57.572 56.400 -0.074 0.000 0.934 66 E CB 0.658 30.330 29.700 -0.047 0.000 0.943 66 E HN 1.281 nan 8.360 nan 0.000 0.444 67 G N 2.643 111.402 108.800 -0.068 0.000 2.313 67 G HA2 0.218 4.178 3.960 -0.000 0.000 0.296 67 G HA3 0.218 4.178 3.960 -0.000 0.000 0.296 67 G C -1.200 173.546 174.900 -0.256 0.000 1.356 67 G CA -0.814 44.144 45.100 -0.238 0.000 0.833 67 G HN 0.463 nan 8.290 nan 0.000 0.552 68 I N 0.895 121.248 120.570 -0.361 0.000 2.315 68 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 68 I C -0.802 175.124 176.117 -0.318 0.000 1.006 68 I CA -0.548 60.610 61.300 -0.238 0.000 1.265 68 I CB 0.997 38.911 38.000 -0.144 0.000 1.387 68 I HN 0.366 nan 8.210 nan 0.000 0.475 69 Y N 5.125 125.224 120.300 -0.335 0.000 2.509 69 Y HA 0.484 5.034 4.550 0.000 0.000 0.341 69 Y C 0.039 175.758 175.900 -0.302 0.000 1.038 69 Y CA -0.825 57.072 58.100 -0.338 0.000 1.089 69 Y CB 1.852 39.890 38.460 -0.704 0.000 1.241 69 Y HN 0.386 nan 8.280 nan 0.000 0.468 70 K N 2.063 122.417 120.400 -0.075 0.000 2.463 70 K HA 0.633 4.953 4.320 -0.000 0.000 0.255 70 K C -2.051 174.557 176.600 0.014 0.000 0.942 70 K CA -0.552 55.597 56.287 -0.229 0.000 0.814 70 K CB 1.293 33.240 32.500 -0.920 0.000 1.122 70 K HN 0.539 nan 8.250 nan 0.000 0.425 71 V N 4.111 124.081 119.914 0.093 0.000 2.333 71 V HA 0.227 4.347 4.120 -0.000 0.000 0.274 71 V C -0.308 175.807 176.094 0.035 0.000 1.028 71 V CA -0.603 61.756 62.300 0.099 0.000 0.851 71 V CB 1.075 32.987 31.823 0.148 0.000 1.000 71 V HN 0.793 nan 8.190 nan 0.000 0.456 72 E N 4.822 125.043 120.200 0.035 0.000 2.109 72 E HA 0.522 4.872 4.350 -0.000 0.000 0.278 72 E C -0.983 175.608 176.600 -0.015 0.000 0.954 72 E CA -0.461 55.916 56.400 -0.040 0.000 0.779 72 E CB 1.124 30.780 29.700 -0.073 0.000 1.093 72 E HN 0.629 nan 8.360 nan 0.000 0.401 73 I N 3.842 124.383 120.570 -0.049 0.000 2.321 73 I HA 0.152 4.322 4.170 -0.000 0.000 0.291 73 I C -0.407 175.704 176.117 -0.009 0.000 0.998 73 I CA -0.691 60.574 61.300 -0.057 0.000 1.227 73 I CB 1.322 39.244 38.000 -0.131 0.000 1.368 73 I HN 0.376 nan 8.210 nan 0.000 0.466 74 D N 5.173 125.590 120.400 0.028 0.000 2.619 74 D HA 0.036 4.676 4.640 -0.000 0.000 0.224 74 D C 1.596 177.940 176.300 0.074 0.000 1.133 74 D CA 0.074 54.131 54.000 0.095 0.000 1.017 74 D CB 0.641 41.518 40.800 0.128 0.000 1.077 74 D HN 0.626 nan 8.370 nan 0.000 0.503 75 T N -1.759 112.838 114.554 0.072 0.000 2.867 75 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 75 T C 1.751 176.600 174.700 0.248 0.000 1.057 75 T CA 0.657 62.812 62.100 0.091 0.000 1.136 75 T CB 0.269 69.215 68.868 0.131 0.000 0.874 75 T HN 0.183 nan 8.240 nan 0.000 0.466 76 K N 1.056 121.594 120.400 0.231 0.000 2.026 76 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 76 K C 2.613 179.329 176.600 0.194 0.000 1.048 76 K CA 1.434 57.862 56.287 0.235 0.000 0.929 76 K CB -0.350 32.222 32.500 0.119 0.000 0.713 76 K HN 0.320 nan 8.250 nan 0.000 0.439 77 S N 0.156 115.940 115.700 0.139 0.000 2.370 77 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 77 S C 1.600 176.251 174.600 0.085 0.000 1.033 77 S CA 1.493 59.754 58.200 0.101 0.000 1.011 77 S CB -0.523 62.731 63.200 0.091 0.000 0.852 77 S HN 0.428 nan 8.310 nan 0.000 0.457 78 Y N 0.782 121.043 120.300 -0.065 0.000 2.097 78 Y HA -0.218 4.332 4.550 -0.000 0.000 0.282 78 Y C 1.944 177.742 175.900 -0.170 0.000 1.152 78 Y CA 1.472 59.451 58.100 -0.203 0.000 1.136 78 Y CB -0.662 37.553 38.460 -0.409 0.000 0.975 78 Y HN 0.290 nan 8.280 nan 0.000 0.498 79 W N 0.709 122.027 121.300 0.029 0.000 2.388 79 W HA -0.113 4.547 4.660 -0.000 0.000 0.294 79 W C 2.397 178.872 176.519 -0.073 0.000 1.212 79 W CA 1.215 58.531 57.345 -0.049 0.000 1.271 79 W CB -0.136 29.378 29.460 0.090 0.000 1.126 79 W HN -0.073 nan 8.180 nan 0.000 0.535 80 K N -0.038 120.473 120.400 0.184 0.000 2.155 80 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 80 K C 2.163 178.781 176.600 0.030 0.000 1.052 80 K CA 1.150 57.497 56.287 0.101 0.000 0.948 80 K CB -0.377 32.173 32.500 0.084 0.000 0.728 80 K HN 0.084 nan 8.250 nan 0.000 0.448 81 A N 0.887 123.691 122.820 -0.027 0.000 2.119 81 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 81 A C 1.666 179.198 177.584 -0.087 0.000 1.153 81 A CA 0.936 52.935 52.037 -0.062 0.000 0.692 81 A CB -0.250 18.697 19.000 -0.089 0.000 0.799 81 A HN 0.170 nan 8.150 nan 0.000 0.458 82 L N -1.143 120.016 121.223 -0.106 0.000 2.653 82 L HA 0.270 4.610 4.340 -0.000 0.000 0.231 82 L C 1.402 178.285 176.870 0.022 0.000 1.153 82 L CA 0.359 55.156 54.840 -0.071 0.000 0.933 82 L CB -0.107 41.876 42.059 -0.126 0.000 1.175 82 L HN 0.489 nan 8.230 nan 0.000 0.473 83 G N 1.253 110.073 108.800 0.033 0.000 2.198 83 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 83 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 83 G C 0.038 174.983 174.900 0.075 0.000 1.025 83 G CA 0.093 45.222 45.100 0.049 0.000 0.769 83 G HN 0.338 nan 8.290 nan 0.000 0.507 84 I N 0.148 120.791 120.570 0.122 0.000 2.530 84 I HA 0.467 4.637 4.170 -0.000 0.000 0.297 84 I C 0.262 176.448 176.117 0.116 0.000 1.011 84 I CA -0.784 60.589 61.300 0.121 0.000 1.107 84 I CB 2.170 40.267 38.000 0.163 0.000 1.285 84 I HN 0.100 nan 8.210 nan 0.000 0.436 85 S N 7.470 123.212 115.700 0.070 0.000 2.466 85 S HA 0.450 4.920 4.470 -0.000 0.000 0.313 85 S C -2.091 172.516 174.600 0.012 0.000 1.078 85 S CA -1.270 56.964 58.200 0.056 0.000 1.115 85 S CB 0.137 63.370 63.200 0.055 0.000 1.006 85 S HN 0.378 nan 8.310 nan 0.000 0.487 86 P HA 0.303 nan 4.420 nan 0.000 0.281 86 P C 0.468 177.575 177.300 -0.322 0.000 1.281 86 P CA -0.717 62.258 63.100 -0.207 0.000 0.811 86 P CB 0.626 32.269 31.700 -0.095 0.000 1.154 87 F N 0.141 119.633 119.950 -0.763 0.000 2.179 87 F HA 0.041 4.568 4.527 -0.000 0.000 0.292 87 F C 0.960 176.471 175.800 -0.480 0.000 1.089 87 F CA 1.013 58.507 58.000 -0.843 0.000 1.295 87 F CB -0.651 37.629 39.000 -1.201 0.000 1.041 87 F HN 0.271 nan 8.300 nan 0.000 0.487 88 H N 0.321 119.323 119.070 -0.113 0.000 2.505 88 H HA 0.183 4.739 4.556 -0.000 0.000 0.351 88 H C 1.245 176.480 175.328 -0.156 0.000 1.151 88 H CA -0.212 55.765 56.048 -0.118 0.000 1.339 88 H CB 0.735 30.592 29.762 0.158 0.000 1.483 88 H HN 0.022 nan 8.280 nan 0.000 0.558 89 E N 1.396 121.499 120.200 -0.163 0.000 2.072 89 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 89 E C 0.321 176.812 176.600 -0.182 0.000 0.982 89 E CA 1.216 57.452 56.400 -0.274 0.000 0.803 89 E CB 0.153 29.515 29.700 -0.563 0.000 0.755 89 E HN 0.765 nan 8.360 nan 0.000 0.453 90 H N -3.151 115.950 119.070 0.052 0.000 2.932 90 H HA 0.680 5.236 4.556 -0.000 0.000 0.307 90 H C -1.221 174.032 175.328 -0.124 0.000 1.391 90 H CA -0.925 55.112 56.048 -0.018 0.000 1.130 90 H CB 1.032 30.779 29.762 -0.024 0.000 1.836 90 H HN -0.023 nan 8.280 nan 0.000 0.522 91 A N 0.900 123.653 122.820 -0.112 0.000 2.304 91 A HA 0.524 4.844 4.320 -0.000 0.000 0.323 91 A C -0.640 176.877 177.584 -0.111 0.000 1.195 91 A CA -0.614 51.150 52.037 -0.455 0.000 0.826 91 A CB 1.134 19.505 19.000 -1.048 0.000 1.184 91 A HN 0.524 nan 8.150 nan 0.000 0.496 92 E N 0.748 120.966 120.200 0.030 0.000 2.187 92 E HA 0.538 4.888 4.350 -0.000 0.000 0.268 92 E C -1.134 175.518 176.600 0.087 0.000 0.896 92 E CA -0.656 55.769 56.400 0.042 0.000 0.766 92 E CB 2.052 31.786 29.700 0.056 0.000 1.142 92 E HN 0.609 nan 8.360 nan 0.000 0.408 93 V N 2.658 122.624 119.914 0.087 0.000 2.376 93 V HA 0.450 4.570 4.120 -0.000 0.000 0.287 93 V C -0.457 175.796 176.094 0.264 0.000 1.015 93 V CA -0.656 61.748 62.300 0.173 0.000 0.834 93 V CB 1.672 33.590 31.823 0.158 0.000 1.001 93 V HN 0.646 nan 8.190 nan 0.000 0.428 94 V N 6.691 126.765 119.914 0.266 0.000 2.448 94 V HA 0.749 4.869 4.120 -0.000 0.000 0.295 94 V C -0.585 175.724 176.094 0.360 0.000 1.025 94 V CA -0.541 61.901 62.300 0.237 0.000 0.859 94 V CB 1.346 33.267 31.823 0.163 0.000 0.988 94 V HN 0.824 nan 8.190 nan 0.000 0.431 95 F N 0.986 121.015 119.950 0.131 0.000 2.678 95 F HA 0.704 5.231 4.527 0.000 0.000 0.308 95 F C -0.440 175.427 175.800 0.111 0.000 1.118 95 F CA -0.910 57.151 58.000 0.102 0.000 0.959 95 F CB 1.158 40.196 39.000 0.063 0.000 1.305 95 F HN 0.239 nan 8.300 nan 0.000 0.443 96 T N 2.298 116.951 114.554 0.165 0.000 2.832 96 T HA 0.700 5.050 4.350 -0.000 0.000 0.296 96 T C -0.117 174.669 174.700 0.143 0.000 0.968 96 T CA 0.107 62.249 62.100 0.070 0.000 1.107 96 T CB 0.952 69.866 68.868 0.076 0.000 0.916 96 T HN 0.931 nan 8.240 nan 0.000 0.517 97 A N 3.421 126.242 122.820 0.002 0.000 2.355 97 A HA 0.690 5.010 4.320 -0.000 0.000 0.324 97 A C 0.572 178.109 177.584 -0.078 0.000 1.117 97 A CA -0.861 51.108 52.037 -0.113 0.000 0.785 97 A CB 0.521 19.160 19.000 -0.602 0.000 1.254 97 A HN 0.831 nan 8.150 nan 0.000 0.453 98 N N 0.726 119.474 118.700 0.080 0.000 2.741 98 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 98 N C 0.502 176.026 175.510 0.023 0.000 1.112 98 N CA 1.386 54.455 53.050 0.031 0.000 0.750 98 N CB -1.252 37.155 38.487 -0.134 0.000 1.119 98 N HN 0.782 nan 8.380 nan 0.000 0.561 99 D N -0.631 119.800 120.400 0.051 0.000 2.312 99 D HA 0.092 4.732 4.640 -0.000 0.000 0.211 99 D C 0.916 177.236 176.300 0.034 0.000 0.964 99 D CA 1.105 55.125 54.000 0.033 0.000 0.877 99 D CB 0.071 40.897 40.800 0.043 0.000 0.924 99 D HN 0.429 nan 8.370 nan 0.000 0.515 100 S N -0.708 115.020 115.700 0.046 0.000 2.624 100 S HA 0.582 5.052 4.470 -0.000 0.000 0.246 100 S C 0.366 174.984 174.600 0.029 0.000 1.072 100 S CA 0.088 58.308 58.200 0.034 0.000 1.045 100 S CB 0.700 63.921 63.200 0.035 0.000 0.851 100 S HN 0.800 nan 8.310 nan 0.000 0.480 101 G N 2.990 111.807 108.800 0.028 0.000 2.661 101 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.685 101 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.685 101 G C -3.396 171.527 174.900 0.038 0.000 1.298 101 G CA -1.327 43.789 45.100 0.026 0.000 0.855 101 G HN 0.114 nan 8.290 nan 0.000 0.560 102 P HA 0.332 nan 4.420 nan 0.000 0.268 102 P C -0.275 177.058 177.300 0.056 0.000 1.204 102 P CA 0.271 63.411 63.100 0.066 0.000 0.768 102 P CB 0.705 32.446 31.700 0.069 0.000 0.842 103 R N 1.548 122.099 120.500 0.085 0.000 2.888 103 R HA 0.518 4.858 4.340 -0.000 0.000 0.264 103 R C -0.153 176.102 176.300 -0.076 0.000 1.045 103 R CA -1.027 55.014 56.100 -0.098 0.000 0.962 103 R CB 1.516 31.600 30.300 -0.360 0.000 1.210 103 R HN 0.237 nan 8.270 nan 0.000 0.479 104 R N 0.869 121.253 120.500 -0.194 0.000 2.346 104 R HA 0.477 4.817 4.340 -0.000 0.000 0.311 104 R C -0.929 175.213 176.300 -0.264 0.000 0.983 104 R CA -0.608 55.444 56.100 -0.080 0.000 0.880 104 R CB 0.433 30.713 30.300 -0.034 0.000 1.100 104 R HN 0.473 nan 8.270 nan 0.000 0.453 105 Y N -0.153 120.176 120.300 0.048 0.000 2.341 105 Y HA 0.426 4.976 4.550 0.000 0.000 0.338 105 Y C 0.669 176.521 175.900 -0.081 0.000 0.965 105 Y CA -0.683 57.403 58.100 -0.024 0.000 1.108 105 Y CB 2.384 40.843 38.460 -0.001 0.000 1.180 105 Y HN 0.542 nan 8.280 nan 0.000 0.458 106 T N 5.344 119.907 114.554 0.015 0.000 2.758 106 T HA 0.465 4.814 4.350 -0.000 0.000 0.285 106 T C -0.383 174.279 174.700 -0.063 0.000 0.981 106 T CA -0.503 61.575 62.100 -0.037 0.000 0.965 106 T CB 0.296 69.134 68.868 -0.049 0.000 0.927 106 T HN 0.254 nan 8.240 nan 0.000 0.448 107 I N 3.479 123.997 120.570 -0.087 0.000 2.312 107 I HA 0.564 4.734 4.170 -0.000 0.000 0.290 107 I C 0.447 176.516 176.117 -0.080 0.000 1.008 107 I CA -0.975 60.263 61.300 -0.104 0.000 1.226 107 I CB 0.461 38.395 38.000 -0.111 0.000 1.371 107 I HN 0.644 nan 8.210 nan 0.000 0.468 108 A N 5.527 128.310 122.820 -0.061 0.000 2.340 108 A HA 0.959 5.279 4.320 -0.000 0.000 0.331 108 A C -0.480 177.089 177.584 -0.026 0.000 1.140 108 A CA -0.510 51.497 52.037 -0.050 0.000 0.801 108 A CB 1.608 20.586 19.000 -0.037 0.000 1.234 108 A HN 0.813 nan 8.150 nan 0.000 0.469 109 A N 1.001 123.802 122.820 -0.033 0.000 2.455 109 A HA 0.662 4.982 4.320 -0.000 0.000 0.300 109 A C -1.474 176.113 177.584 0.004 0.000 1.040 109 A CA -0.405 51.633 52.037 0.001 0.000 0.697 109 A CB 1.296 20.268 19.000 -0.047 0.000 1.265 109 A HN 1.706 nan 8.150 nan 0.000 0.407 110 L N 3.071 124.335 121.223 0.068 0.000 2.319 110 L HA 0.706 5.046 4.340 -0.000 0.000 0.281 110 L C -1.336 175.630 176.870 0.160 0.000 1.005 110 L CA -0.253 54.635 54.840 0.080 0.000 0.828 110 L CB 0.883 42.989 42.059 0.078 0.000 1.227 110 L HN 0.607 nan 8.230 nan 0.000 0.415 111 L N 4.432 125.761 121.223 0.177 0.000 2.317 111 L HA 0.698 5.038 4.340 -0.000 0.000 0.281 111 L C -0.024 177.191 176.870 0.574 0.000 1.024 111 L CA -0.374 54.682 54.840 0.361 0.000 0.810 111 L CB 1.713 43.934 42.059 0.269 0.000 1.240 111 L HN 0.640 nan 8.230 nan 0.000 0.427 112 S N 1.863 117.884 115.700 0.534 0.000 2.632 112 S HA 0.452 4.922 4.470 -0.000 0.000 0.289 112 S C -2.056 172.525 174.600 -0.030 0.000 1.115 112 S CA -1.024 57.358 58.200 0.303 0.000 0.889 112 S CB 2.347 65.648 63.200 0.169 0.000 1.116 112 S HN 0.357 nan 8.310 nan 0.000 0.486 113 P HA -0.070 nan 4.420 nan 0.000 0.216 113 P C 0.102 177.341 177.300 -0.102 0.000 1.150 113 P CA 1.414 64.078 63.100 -0.726 0.000 0.843 113 P CB 0.052 31.461 31.700 -0.485 0.000 0.787 114 Y N -1.901 118.365 120.300 -0.057 0.000 2.636 114 Y HA 0.458 5.008 4.550 -0.000 0.000 0.260 114 Y C 0.722 176.733 175.900 0.185 0.000 1.177 114 Y CA -0.124 58.002 58.100 0.042 0.000 1.209 114 Y CB 0.499 38.890 38.460 -0.114 0.000 1.166 114 Y HN -0.163 nan 8.280 nan 0.000 0.531 115 S N -0.072 115.846 115.700 0.364 0.000 2.552 115 S HA 0.658 5.128 4.470 -0.000 0.000 0.272 115 S C -1.828 172.939 174.600 0.278 0.000 1.150 115 S CA -0.508 57.849 58.200 0.260 0.000 0.849 115 S CB 0.786 64.061 63.200 0.125 0.000 1.113 115 S HN 0.179 nan 8.310 nan 0.000 0.458 116 Y N -0.083 120.238 120.300 0.035 0.000 2.609 116 Y HA 0.828 5.378 4.550 -0.000 0.000 0.336 116 Y C -0.655 175.252 175.900 0.011 0.000 1.129 116 Y CA -0.782 57.334 58.100 0.027 0.000 1.040 116 Y CB 0.938 39.390 38.460 -0.013 0.000 1.310 116 Y HN 0.711 nan 8.280 nan 0.000 0.460 117 S N 0.581 116.386 115.700 0.175 0.000 2.600 117 S HA 0.857 5.327 4.470 -0.000 0.000 0.300 117 S C -0.938 173.766 174.600 0.172 0.000 1.087 117 S CA -0.524 57.729 58.200 0.088 0.000 0.965 117 S CB 2.021 65.249 63.200 0.047 0.000 1.089 117 S HN 1.112 nan 8.310 nan 0.000 0.496 118 T N 0.437 115.064 114.554 0.122 0.000 2.956 118 T HA 0.685 5.035 4.350 -0.000 0.000 0.312 118 T C -1.134 173.594 174.700 0.046 0.000 1.151 118 T CA -0.239 61.921 62.100 0.101 0.000 1.024 118 T CB 1.922 70.880 68.868 0.150 0.000 1.140 118 T HN 0.942 nan 8.240 nan 0.000 0.473 119 T N 1.558 116.121 114.554 0.015 0.000 2.864 119 T HA 0.823 5.173 4.350 -0.000 0.000 0.299 119 T C -1.588 173.091 174.700 -0.035 0.000 1.166 119 T CA -0.191 61.906 62.100 -0.005 0.000 1.007 119 T CB 1.428 70.295 68.868 -0.003 0.000 1.219 119 T HN 1.026 nan 8.240 nan 0.000 0.506 120 A N 1.787 124.581 122.820 -0.044 0.000 2.386 120 A HA 0.784 5.104 4.320 -0.000 0.000 0.311 120 A C -1.181 176.374 177.584 -0.048 0.000 1.068 120 A CA -0.542 51.454 52.037 -0.069 0.000 0.743 120 A CB 1.640 20.574 19.000 -0.109 0.000 1.258 120 A HN 0.703 nan 8.150 nan 0.000 0.429 121 V N 2.657 122.540 119.914 -0.052 0.000 2.384 121 V HA 0.469 4.589 4.120 -0.000 0.000 0.287 121 V C -0.548 175.490 176.094 -0.093 0.000 1.020 121 V CA -0.416 61.850 62.300 -0.057 0.000 0.850 121 V CB 1.394 33.188 31.823 -0.048 0.000 0.987 121 V HN 0.647 nan 8.190 nan 0.000 0.436 122 V N 4.773 124.612 119.914 -0.124 0.000 2.444 122 V HA 0.685 4.805 4.120 -0.000 0.000 0.294 122 V C 0.229 176.202 176.094 -0.201 0.000 1.022 122 V CA -0.309 61.839 62.300 -0.254 0.000 0.850 122 V CB 2.035 33.700 31.823 -0.264 0.000 0.992 122 V HN 1.012 nan 8.190 nan 0.000 0.426 123 T N 1.198 115.620 114.554 -0.219 0.000 2.916 123 T HA 0.547 4.897 4.350 -0.000 0.000 0.292 123 T C -0.691 173.930 174.700 -0.132 0.000 1.064 123 T CA -0.851 61.169 62.100 -0.134 0.000 1.011 123 T CB 2.003 70.820 68.868 -0.086 0.000 1.152 123 T HN 0.549 nan 8.240 nan 0.000 0.510 124 N N 1.851 120.504 118.700 -0.079 0.000 2.407 124 N HA 0.515 5.255 4.740 -0.000 0.000 0.277 124 N C -1.984 173.507 175.510 -0.031 0.000 0.995 124 N CA -1.430 51.586 53.050 -0.056 0.000 0.903 124 N CB 1.065 39.527 38.487 -0.042 0.000 1.218 124 N HN 0.655 nan 8.380 nan 0.000 0.487 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 125 P CB 0.000 31.705 31.700 0.008 0.000 0.726