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 1ko8_1_A DATA FIRST_RESID 3 DATA SEQUENCE TTNHDHHIYV LMGVSGSGKS AVASEVAHQL HAAFLDGDFL HPRRNIEKMA DATA SEQUENCE SGEPLNDDDR KPWLQALNDA AFAMQRTNKV SLIVCSALKK HYRDLLREGN DATA SEQUENCE PNLSFIYLKG DFDVIESRLK ARKGHFFKTQ MLVTQFETLQ EPGADETDVL DATA SEQUENCE VVDIDQPLEG VVASTIEVIK KG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.715 174.700 0.024 0.000 1.109 3 T CA 0.000 62.178 62.100 0.130 0.000 1.349 3 T CB 0.000 68.912 68.868 0.073 0.000 0.612 4 T N 2.674 117.251 114.554 0.039 0.000 2.910 4 T HA 0.542 4.891 4.350 -0.002 0.000 0.293 4 T C -0.107 174.493 174.700 -0.167 0.000 1.015 4 T CA -0.385 61.639 62.100 -0.127 0.000 1.094 4 T CB 0.369 69.092 68.868 -0.242 0.000 0.968 4 T HN 0.706 nan 8.240 nan 0.000 0.521 5 N N 0.811 119.360 118.700 -0.250 0.000 2.626 5 N HA 0.124 4.863 4.740 -0.002 0.000 0.242 5 N C 0.718 176.115 175.510 -0.189 0.000 1.005 5 N CA -0.510 52.400 53.050 -0.233 0.000 0.905 5 N CB 0.305 38.504 38.487 -0.479 0.000 1.128 5 N HN 0.615 nan 8.380 nan 0.000 0.512 6 H N 0.876 119.897 119.070 -0.082 0.000 2.567 6 H HA -0.031 4.524 4.556 -0.001 0.000 0.276 6 H C -0.104 175.227 175.328 0.005 0.000 1.016 6 H CA 0.532 56.567 56.048 -0.022 0.000 1.186 6 H CB 0.668 30.424 29.762 -0.010 0.000 1.351 6 H HN 0.535 nan 8.280 nan 0.000 0.605 7 D N -0.135 120.297 120.400 0.053 0.000 2.289 7 D HA -0.006 4.633 4.640 -0.002 0.000 0.207 7 D C 0.547 176.975 176.300 0.212 0.000 0.966 7 D CA 0.673 54.724 54.000 0.084 0.000 0.868 7 D CB 0.095 40.908 40.800 0.022 0.000 0.943 7 D HN 0.535 nan 8.370 nan 0.000 0.514 8 H N -1.124 117.955 119.070 0.016 0.000 2.463 8 H HA 0.421 4.977 4.556 -0.000 0.000 0.332 8 H C -0.550 174.775 175.328 -0.004 0.000 1.127 8 H CA -0.619 55.429 56.048 -0.000 0.000 1.238 8 H CB 1.445 31.176 29.762 -0.051 0.000 1.478 8 H HN -0.020 nan 8.280 nan 0.000 0.499 9 H N 1.446 120.508 119.070 -0.013 0.000 2.821 9 H HA 0.448 5.002 4.556 -0.003 0.000 0.373 9 H C -1.277 173.916 175.328 -0.224 0.000 1.165 9 H CA -0.626 55.317 56.048 -0.175 0.000 1.154 9 H CB 1.234 30.831 29.762 -0.274 0.000 1.765 9 H HN 0.443 nan 8.280 nan 0.000 0.549 10 I N 3.720 123.950 120.570 -0.567 0.000 2.465 10 I HA 0.228 4.396 4.170 -0.002 0.000 0.291 10 I C -1.138 174.724 176.117 -0.424 0.000 1.014 10 I CA -0.570 60.526 61.300 -0.340 0.000 1.093 10 I CB 1.392 39.204 38.000 -0.313 0.000 1.267 10 I HN 0.501 nan 8.210 nan 0.000 0.431 11 Y N 4.831 125.125 120.300 -0.010 0.000 2.341 11 Y HA 0.558 5.106 4.550 -0.003 0.000 0.337 11 Y C -0.152 175.708 175.900 -0.067 0.000 1.014 11 Y CA -0.895 57.207 58.100 0.003 0.000 1.111 11 Y CB 1.882 40.386 38.460 0.074 0.000 1.194 11 Y HN 0.169 nan 8.280 nan 0.000 0.462 12 V N 5.612 125.517 119.914 -0.015 0.000 2.347 12 V HA 0.281 4.400 4.120 -0.002 0.000 0.280 12 V C -0.206 175.990 176.094 0.171 0.000 1.021 12 V CA -0.915 61.385 62.300 0.001 0.000 0.847 12 V CB 1.047 32.755 31.823 -0.192 0.000 0.990 12 V HN 0.580 nan 8.190 nan 0.000 0.444 13 L N 6.691 128.016 121.223 0.171 0.000 2.319 13 L HA 0.551 4.890 4.340 -0.002 0.000 0.280 13 L C 0.125 177.124 176.870 0.214 0.000 1.099 13 L CA -0.010 54.942 54.840 0.187 0.000 0.828 13 L CB 0.740 42.873 42.059 0.123 0.000 1.150 13 L HN 0.681 nan 8.230 nan 0.000 0.442 14 M N 1.553 121.309 119.600 0.260 0.000 2.811 14 M HA 0.998 5.477 4.480 -0.002 0.000 0.303 14 M C 0.041 176.489 176.300 0.247 0.000 1.227 14 M CA -0.736 54.698 55.300 0.224 0.000 0.874 14 M CB 2.238 34.940 32.600 0.169 0.000 1.681 14 M HN 0.532 nan 8.290 nan 0.000 0.500 15 G N 0.279 109.190 108.800 0.184 0.000 2.397 15 G HA2 0.319 4.278 3.960 -0.002 0.000 0.453 15 G HA3 0.319 4.278 3.960 -0.002 0.000 0.453 15 G C -0.795 174.157 174.900 0.087 0.000 1.579 15 G CA -0.661 44.572 45.100 0.221 0.000 0.906 15 G HN 1.384 nan 8.290 nan 0.000 0.675 16 V N 0.051 119.960 119.914 -0.008 0.000 3.549 16 V HA 0.513 4.632 4.120 -0.002 0.000 0.300 16 V C 1.435 177.506 176.094 -0.039 0.000 1.154 16 V CA 0.623 62.855 62.300 -0.115 0.000 1.268 16 V CB 0.813 32.397 31.823 -0.398 0.000 1.054 16 V HN 1.948 nan 8.190 nan 0.000 0.501 17 S N 1.646 117.324 115.700 -0.037 0.000 2.562 17 S HA 0.497 4.965 4.470 -0.002 0.000 0.281 17 S C 1.292 175.896 174.600 0.007 0.000 1.333 17 S CA 0.592 58.793 58.200 0.002 0.000 1.052 17 S CB 0.006 63.207 63.200 0.003 0.000 0.884 17 S HN 2.711 nan 8.310 nan 0.000 0.506 18 G N 2.371 111.187 108.800 0.028 0.000 2.175 18 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.244 18 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.244 18 G C 0.744 175.664 174.900 0.033 0.000 0.982 18 G CA 0.686 45.810 45.100 0.041 0.000 0.641 18 G HN 1.371 nan 8.290 nan 0.000 0.527 19 S N -0.168 115.549 115.700 0.029 0.000 2.593 19 S HA 0.434 4.903 4.470 -0.002 0.000 0.217 19 S C 1.987 176.597 174.600 0.017 0.000 0.966 19 S CA 1.171 59.389 58.200 0.029 0.000 0.914 19 S CB 0.411 63.637 63.200 0.042 0.000 0.776 19 S HN 2.323 nan 8.310 nan 0.000 0.523 20 G N 1.799 110.608 108.800 0.014 0.000 2.142 20 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.225 20 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.225 20 G C 0.621 175.520 174.900 -0.002 0.000 1.015 20 G CA 0.307 45.407 45.100 0.000 0.000 0.716 20 G HN 0.505 nan 8.290 nan 0.000 0.508 21 K N 0.325 120.737 120.400 0.021 0.000 2.032 21 K HA -0.067 4.252 4.320 -0.002 0.000 0.209 21 K C 2.666 179.266 176.600 -0.000 0.000 1.048 21 K CA 1.745 58.047 56.287 0.025 0.000 0.927 21 K CB -0.254 32.288 32.500 0.070 0.000 0.712 21 K HN 0.369 nan 8.250 nan 0.000 0.441 22 S N 1.179 116.898 115.700 0.032 0.000 2.343 22 S HA -0.155 4.314 4.470 -0.002 0.000 0.219 22 S C 2.271 176.844 174.600 -0.045 0.000 1.033 22 S CA 1.205 59.447 58.200 0.069 0.000 1.014 22 S CB -0.421 62.845 63.200 0.110 0.000 0.915 22 S HN 0.447 nan 8.310 nan 0.000 0.435 23 A N 1.248 124.051 122.820 -0.028 0.000 1.927 23 A HA -0.129 4.190 4.320 -0.002 0.000 0.220 23 A C 2.374 179.891 177.584 -0.111 0.000 1.185 23 A CA 1.929 53.932 52.037 -0.057 0.000 0.639 23 A CB -1.083 17.895 19.000 -0.037 0.000 0.820 23 A HN 0.341 nan 8.150 nan 0.000 0.451 24 V N -0.525 119.322 119.914 -0.112 0.000 2.244 24 V HA -0.189 3.930 4.120 -0.002 0.000 0.244 24 V C 3.086 179.050 176.094 -0.217 0.000 1.042 24 V CA 1.931 64.154 62.300 -0.128 0.000 1.006 24 V CB -1.249 30.522 31.823 -0.088 0.000 0.641 24 V HN 0.644 nan 8.190 nan 0.000 0.446 25 A N -0.565 122.071 122.820 -0.307 0.000 1.917 25 A HA -0.298 4.021 4.320 -0.002 0.000 0.219 25 A C 2.568 179.651 177.584 -0.835 0.000 1.182 25 A CA 2.553 54.270 52.037 -0.533 0.000 0.633 25 A CB -0.956 17.675 19.000 -0.615 0.000 0.819 25 A HN 0.517 nan 8.150 nan 0.000 0.448 26 S N -0.833 114.338 115.700 -0.882 0.000 2.370 26 S HA -0.220 4.249 4.470 -0.002 0.000 0.226 26 S C 1.999 176.445 174.600 -0.257 0.000 1.033 26 S CA 1.953 59.796 58.200 -0.596 0.000 1.011 26 S CB -0.264 62.813 63.200 -0.205 0.000 0.852 26 S HN 0.632 nan 8.310 nan 0.000 0.457 27 E N 0.008 120.087 120.200 -0.202 0.000 2.230 27 E HA 0.083 4.431 4.350 -0.002 0.000 0.192 27 E C 1.743 178.290 176.600 -0.088 0.000 0.987 27 E CA 0.632 56.973 56.400 -0.098 0.000 0.841 27 E CB -0.099 29.551 29.700 -0.082 0.000 0.783 27 E HN 0.372 nan 8.360 nan 0.000 0.481 28 V N 0.497 120.322 119.914 -0.149 0.000 2.488 28 V HA -0.069 4.049 4.120 -0.002 0.000 0.246 28 V C 2.164 178.190 176.094 -0.113 0.000 1.046 28 V CA 1.262 63.486 62.300 -0.127 0.000 1.053 28 V CB -0.533 31.203 31.823 -0.146 0.000 0.679 28 V HN 0.409 nan 8.190 nan 0.000 0.458 29 A N -0.034 122.704 122.820 -0.136 0.000 1.829 29 A HA -0.333 3.986 4.320 -0.002 0.000 0.216 29 A C 2.210 179.768 177.584 -0.045 0.000 1.207 29 A CA 2.184 54.187 52.037 -0.057 0.000 0.622 29 A CB -1.339 17.661 19.000 0.000 0.000 0.846 29 A HN 0.649 nan 8.150 nan 0.000 0.447 30 H N -0.079 118.922 119.070 -0.115 0.000 2.368 30 H HA -0.216 4.342 4.556 0.003 0.000 0.292 30 H C 1.774 176.956 175.328 -0.243 0.000 1.117 30 H CA 2.292 58.254 56.048 -0.144 0.000 1.231 30 H CB -0.073 29.632 29.762 -0.095 0.000 1.359 30 H HN 0.657 nan 8.280 nan 0.000 0.490 31 Q N -0.298 119.383 119.800 -0.199 0.000 2.482 31 Q HA 0.060 4.398 4.340 -0.002 0.000 0.209 31 Q C 1.498 177.330 176.000 -0.281 0.000 0.961 31 Q CA 0.203 55.850 55.803 -0.261 0.000 0.945 31 Q CB 0.511 29.183 28.738 -0.109 0.000 1.012 31 Q HN 0.536 nan 8.270 nan 0.000 0.515 32 L N -2.278 118.767 121.223 -0.296 0.000 3.128 32 L HA 0.165 4.504 4.340 -0.002 0.000 0.277 32 L C -0.469 176.371 176.870 -0.051 0.000 1.171 32 L CA -0.017 54.742 54.840 -0.136 0.000 1.008 32 L CB 0.408 42.429 42.059 -0.064 0.000 1.442 32 L HN 0.293 nan 8.230 nan 0.000 0.584 33 H N -0.609 118.426 119.070 -0.060 0.000 2.903 33 H HA -0.113 4.442 4.556 -0.003 0.000 0.285 33 H C 0.469 175.792 175.328 -0.008 0.000 1.231 33 H CA 0.433 56.458 56.048 -0.038 0.000 1.135 33 H CB -1.441 28.293 29.762 -0.047 0.000 1.328 33 H HN 0.481 nan 8.280 nan 0.000 0.388 34 A N 0.269 123.127 122.820 0.063 0.000 2.252 34 A HA 0.850 5.169 4.320 -0.002 0.000 0.305 34 A C 0.694 178.336 177.584 0.096 0.000 1.097 34 A CA -0.095 51.985 52.037 0.072 0.000 0.849 34 A CB 0.692 19.735 19.000 0.071 0.000 1.142 34 A HN 0.680 nan 8.150 nan 0.000 0.499 35 A N -0.203 122.671 122.820 0.091 0.000 2.354 35 A HA 0.595 4.914 4.320 -0.002 0.000 0.269 35 A C -0.822 176.882 177.584 0.200 0.000 1.109 35 A CA -0.117 51.984 52.037 0.106 0.000 0.800 35 A CB -0.051 18.978 19.000 0.049 0.000 1.045 35 A HN 1.496 nan 8.150 nan 0.000 0.489 36 F N 2.978 122.946 119.950 0.031 0.000 2.579 36 F HA 0.592 5.115 4.527 -0.008 0.000 0.325 36 F C -1.610 174.214 175.800 0.039 0.000 1.162 36 F CA -1.635 56.384 58.000 0.032 0.000 0.946 36 F CB 1.554 40.576 39.000 0.036 0.000 1.211 36 F HN 0.468 nan 8.300 nan 0.000 0.447 37 L N 6.293 127.346 121.223 -0.283 0.000 2.333 37 L HA 0.517 4.856 4.340 -0.002 0.000 0.280 37 L C -1.100 175.439 176.870 -0.551 0.000 1.004 37 L CA -0.182 54.394 54.840 -0.441 0.000 0.820 37 L CB 1.189 43.162 42.059 -0.144 0.000 1.247 37 L HN 0.601 nan 8.230 nan 0.000 0.416 38 D N 3.177 123.127 120.400 -0.750 0.000 2.347 38 D HA 0.276 4.915 4.640 -0.002 0.000 0.235 38 D C 1.018 177.071 176.300 -0.411 0.000 1.149 38 D CA 0.160 53.811 54.000 -0.582 0.000 0.850 38 D CB 1.956 42.175 40.800 -0.967 0.000 1.061 38 D HN 0.785 nan 8.370 nan 0.000 0.487 39 G N 3.232 111.958 108.800 -0.122 0.000 2.598 39 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.215 39 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.215 39 G C 1.169 176.231 174.900 0.269 0.000 1.131 39 G CA -0.000 45.137 45.100 0.062 0.000 0.785 39 G HN 0.437 nan 8.290 nan 0.000 0.539 40 D N 0.469 120.907 120.400 0.063 0.000 2.221 40 D HA -0.075 4.564 4.640 -0.002 0.000 0.204 40 D C 1.840 178.305 176.300 0.274 0.000 0.982 40 D CA 0.470 54.552 54.000 0.137 0.000 0.857 40 D CB -0.287 40.498 40.800 -0.025 0.000 0.934 40 D HN 0.531 nan 8.370 nan 0.000 0.475 41 F N -0.263 119.774 119.950 0.144 0.000 2.699 41 F HA 0.047 4.577 4.527 0.005 0.000 0.298 41 F C 1.524 177.392 175.800 0.112 0.000 1.154 41 F CA -0.027 58.027 58.000 0.089 0.000 1.457 41 F CB 0.226 39.237 39.000 0.017 0.000 1.106 41 F HN -0.080 nan 8.300 nan 0.000 0.585 42 L N -1.025 120.402 121.223 0.340 0.000 2.818 42 L HA 0.185 4.524 4.340 -0.002 0.000 0.243 42 L C -0.170 176.878 176.870 0.296 0.000 1.185 42 L CA -0.248 54.746 54.840 0.257 0.000 0.988 42 L CB -0.825 41.328 42.059 0.158 0.000 1.292 42 L HN 0.040 nan 8.230 nan 0.000 0.519 43 H N 1.169 120.374 119.070 0.225 0.000 2.790 43 H HA 0.143 4.697 4.556 -0.004 0.000 0.358 43 H C -2.035 173.337 175.328 0.073 0.000 1.103 43 H CA -0.756 55.338 56.048 0.077 0.000 1.426 43 H CB 0.430 30.085 29.762 -0.179 0.000 1.424 43 H HN -0.042 nan 8.280 nan 0.000 0.599 44 P HA 0.049 nan 4.420 nan 0.000 0.275 44 P C 0.585 177.932 177.300 0.080 0.000 1.228 44 P CA -0.506 62.663 63.100 0.115 0.000 0.786 44 P CB 0.963 32.722 31.700 0.099 0.000 0.927 45 R N 3.506 124.037 120.500 0.051 0.000 2.191 45 R HA -0.281 4.058 4.340 -0.002 0.000 0.248 45 R C 2.137 178.443 176.300 0.011 0.000 1.127 45 R CA 2.660 58.775 56.100 0.026 0.000 0.943 45 R CB -0.979 29.331 30.300 0.018 0.000 0.891 45 R HN 0.558 nan 8.270 nan 0.000 0.439 46 R N -0.594 119.914 120.500 0.014 0.000 2.083 46 R HA -0.040 4.299 4.340 -0.002 0.000 0.237 46 R C 1.993 178.283 176.300 -0.018 0.000 1.137 46 R CA 1.627 57.727 56.100 0.001 0.000 0.951 46 R CB -0.931 29.374 30.300 0.009 0.000 0.851 46 R HN 0.217 nan 8.270 nan 0.000 0.434 47 N N 0.850 119.546 118.700 -0.007 0.000 2.133 47 N HA -0.155 4.583 4.740 -0.002 0.000 0.193 47 N C 1.613 177.037 175.510 -0.143 0.000 1.012 47 N CA 1.428 54.440 53.050 -0.064 0.000 0.871 47 N CB -0.180 38.307 38.487 0.000 0.000 1.011 47 N HN 0.248 nan 8.380 nan 0.000 0.435 48 I N 1.265 121.778 120.570 -0.094 0.000 2.286 48 I HA -0.114 4.055 4.170 -0.002 0.000 0.245 48 I C 1.996 178.063 176.117 -0.082 0.000 1.104 48 I CA 0.972 62.209 61.300 -0.105 0.000 1.397 48 I CB -1.025 36.945 38.000 -0.050 0.000 1.072 48 I HN 0.195 nan 8.210 nan 0.000 0.417 49 E N 1.149 121.316 120.200 -0.055 0.000 2.047 49 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 49 E C 2.118 178.688 176.600 -0.050 0.000 0.987 49 E CA 0.849 57.223 56.400 -0.043 0.000 0.799 49 E CB -0.121 29.563 29.700 -0.027 0.000 0.752 49 E HN 0.479 nan 8.360 nan 0.000 0.449 50 K N 0.545 120.912 120.400 -0.056 0.000 1.987 50 K HA -0.143 4.175 4.320 -0.002 0.000 0.216 50 K C 2.243 178.799 176.600 -0.074 0.000 1.051 50 K CA 1.685 57.937 56.287 -0.058 0.000 0.942 50 K CB -0.293 32.171 32.500 -0.061 0.000 0.722 50 K HN 0.092 nan 8.250 nan 0.000 0.444 51 M N 0.182 119.715 119.600 -0.111 0.000 2.346 51 M HA -0.139 4.340 4.480 -0.002 0.000 0.263 51 M C 1.938 178.187 176.300 -0.085 0.000 1.064 51 M CA 1.279 56.507 55.300 -0.119 0.000 1.083 51 M CB -0.121 32.369 32.600 -0.184 0.000 1.399 51 M HN 0.172 nan 8.290 nan 0.000 0.435 52 A N -0.807 121.971 122.820 -0.071 0.000 2.235 52 A HA 0.019 4.337 4.320 -0.002 0.000 0.208 52 A C 1.839 179.398 177.584 -0.042 0.000 1.172 52 A CA 1.045 53.050 52.037 -0.052 0.000 0.786 52 A CB -0.374 18.600 19.000 -0.044 0.000 0.804 52 A HN 0.442 nan 8.150 nan 0.000 0.479 53 S N -1.920 113.754 115.700 -0.043 0.000 2.539 53 S HA 0.426 4.895 4.470 -0.002 0.000 0.221 53 S C 1.306 175.886 174.600 -0.034 0.000 0.987 53 S CA 0.506 58.685 58.200 -0.035 0.000 0.929 53 S CB 0.529 63.710 63.200 -0.031 0.000 0.832 53 S HN 1.511 nan 8.310 nan 0.000 0.492 54 G N 2.241 111.017 108.800 -0.039 0.000 2.195 54 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.224 54 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.224 54 G C -0.292 174.587 174.900 -0.035 0.000 0.990 54 G CA -0.068 45.010 45.100 -0.036 0.000 0.639 54 G HN 0.642 nan 8.290 nan 0.000 0.514 55 E N 0.814 120.991 120.200 -0.039 0.000 2.187 55 E HA 0.642 4.991 4.350 -0.002 0.000 0.268 55 E C -2.960 173.612 176.600 -0.046 0.000 0.896 55 E CA -2.430 53.950 56.400 -0.034 0.000 0.766 55 E CB 2.150 31.835 29.700 -0.025 0.000 1.142 55 E HN 0.140 nan 8.360 nan 0.000 0.408 56 P HA 0.075 nan 4.420 nan 0.000 0.272 56 P C -0.642 176.635 177.300 -0.039 0.000 1.230 56 P CA -0.288 62.783 63.100 -0.048 0.000 0.788 56 P CB 0.527 32.212 31.700 -0.025 0.000 0.949 57 L N 1.655 122.845 121.223 -0.054 0.000 2.439 57 L HA 0.342 4.681 4.340 -0.002 0.000 0.261 57 L C 0.944 177.827 176.870 0.021 0.000 1.153 57 L CA -0.722 54.101 54.840 -0.028 0.000 0.808 57 L CB 0.135 42.161 42.059 -0.055 0.000 1.126 57 L HN 0.442 nan 8.230 nan 0.000 0.460 58 N N -1.129 117.596 118.700 0.043 0.000 2.476 58 N HA 0.149 4.888 4.740 -0.002 0.000 0.276 58 N C 0.049 175.628 175.510 0.115 0.000 1.204 58 N CA -0.763 52.332 53.050 0.075 0.000 0.974 58 N CB 0.441 38.965 38.487 0.061 0.000 1.204 58 N HN 0.391 nan 8.380 nan 0.000 0.543 59 D N -0.738 119.756 120.400 0.157 0.000 2.315 59 D HA -0.143 4.496 4.640 -0.002 0.000 0.211 59 D C 0.583 176.985 176.300 0.171 0.000 0.977 59 D CA 1.003 55.137 54.000 0.222 0.000 0.894 59 D CB -0.159 40.795 40.800 0.258 0.000 0.910 59 D HN 0.581 nan 8.370 nan 0.000 0.490 60 D N 0.232 120.705 120.400 0.121 0.000 2.097 60 D HA -0.107 4.532 4.640 -0.002 0.000 0.197 60 D C 1.476 177.835 176.300 0.098 0.000 0.984 60 D CA 0.866 54.925 54.000 0.099 0.000 0.826 60 D CB 0.055 40.897 40.800 0.070 0.000 0.973 60 D HN 0.147 nan 8.370 nan 0.000 0.460 61 D N -0.128 120.327 120.400 0.092 0.000 2.144 61 D HA -0.074 4.565 4.640 -0.002 0.000 0.200 61 D C 2.034 178.419 176.300 0.142 0.000 0.978 61 D CA 0.489 54.545 54.000 0.093 0.000 0.833 61 D CB -0.090 40.746 40.800 0.060 0.000 0.961 61 D HN 0.268 nan 8.370 nan 0.000 0.470 62 R N 1.079 121.672 120.500 0.156 0.000 2.193 62 R HA -0.072 4.267 4.340 -0.002 0.000 0.229 62 R C 2.165 178.567 176.300 0.170 0.000 1.110 62 R CA 0.434 56.669 56.100 0.225 0.000 0.988 62 R CB -0.090 30.285 30.300 0.124 0.000 0.871 62 R HN 0.188 nan 8.270 nan 0.000 0.458 63 K N 0.979 121.451 120.400 0.119 0.000 2.000 63 K HA -0.180 4.139 4.320 -0.002 0.000 0.218 63 K C -0.832 175.797 176.600 0.048 0.000 1.053 63 K CA 1.896 58.227 56.287 0.073 0.000 0.946 63 K CB -0.747 31.802 32.500 0.082 0.000 0.723 63 K HN 0.068 nan 8.250 nan 0.000 0.446 64 P HA -0.143 nan 4.420 nan 0.000 0.220 64 P C 0.626 177.973 177.300 0.077 0.000 1.148 64 P CA 0.894 64.032 63.100 0.063 0.000 0.803 64 P CB -0.126 31.624 31.700 0.082 0.000 0.782 65 W N 0.540 121.771 121.300 -0.115 0.000 2.418 65 W HA -0.056 4.600 4.660 -0.005 0.000 0.292 65 W C 1.733 178.122 176.519 -0.218 0.000 1.213 65 W CA 1.136 58.340 57.345 -0.235 0.000 1.283 65 W CB -1.024 28.172 29.460 -0.439 0.000 1.119 65 W HN -0.214 nan 8.180 nan 0.000 0.542 66 L N 0.461 121.483 121.223 -0.334 0.000 2.093 66 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 66 L C 2.634 179.305 176.870 -0.332 0.000 1.085 66 L CA 1.681 56.213 54.840 -0.514 0.000 0.755 66 L CB -1.104 40.727 42.059 -0.380 0.000 0.904 66 L HN 0.011 nan 8.230 nan 0.000 0.435 67 Q N 0.357 120.043 119.800 -0.190 0.000 2.096 67 Q HA -0.198 4.141 4.340 -0.002 0.000 0.204 67 Q C 2.226 178.150 176.000 -0.128 0.000 0.982 67 Q CA 2.143 57.867 55.803 -0.132 0.000 0.850 67 Q CB -0.272 28.422 28.738 -0.073 0.000 0.901 67 Q HN 0.447 nan 8.270 nan 0.000 0.422 68 A N 0.057 122.802 122.820 -0.125 0.000 1.902 68 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 68 A C 2.130 179.632 177.584 -0.137 0.000 1.181 68 A CA 1.412 53.393 52.037 -0.092 0.000 0.623 68 A CB -0.795 18.175 19.000 -0.050 0.000 0.818 68 A HN 0.460 nan 8.150 nan 0.000 0.443 69 L N -0.161 120.906 121.223 -0.260 0.000 2.046 69 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 69 L C 2.643 179.401 176.870 -0.186 0.000 1.077 69 L CA 1.576 56.249 54.840 -0.278 0.000 0.747 69 L CB -0.630 41.138 42.059 -0.486 0.000 0.896 69 L HN 0.540 nan 8.230 nan 0.000 0.432 70 N N 0.156 118.750 118.700 -0.177 0.000 2.142 70 N HA -0.193 4.546 4.740 -0.002 0.000 0.186 70 N C 1.359 176.841 175.510 -0.046 0.000 1.023 70 N CA 1.612 54.593 53.050 -0.117 0.000 0.852 70 N CB -0.030 38.384 38.487 -0.122 0.000 0.998 70 N HN 0.248 nan 8.380 nan 0.000 0.424 71 D N 0.857 121.230 120.400 -0.046 0.000 2.095 71 D HA -0.093 4.545 4.640 -0.002 0.000 0.192 71 D C 1.877 178.211 176.300 0.056 0.000 0.990 71 D CA 1.825 55.836 54.000 0.019 0.000 0.836 71 D CB -0.811 39.985 40.800 -0.006 0.000 0.979 71 D HN 0.345 nan 8.370 nan 0.000 0.447 72 A N 0.770 123.588 122.820 -0.004 0.000 1.997 72 A HA -0.203 4.115 4.320 -0.002 0.000 0.221 72 A C 2.245 179.814 177.584 -0.026 0.000 1.172 72 A CA 2.805 54.832 52.037 -0.016 0.000 0.645 72 A CB -0.837 18.136 19.000 -0.044 0.000 0.813 72 A HN 0.281 nan 8.150 nan 0.000 0.454 73 A N -1.626 121.173 122.820 -0.034 0.000 1.897 73 A HA 0.054 4.373 4.320 -0.002 0.000 0.215 73 A C 1.997 179.570 177.584 -0.019 0.000 1.181 73 A CA 1.431 53.434 52.037 -0.056 0.000 0.620 73 A CB -0.644 18.300 19.000 -0.094 0.000 0.821 73 A HN 0.651 nan 8.150 nan 0.000 0.443 74 F N 1.089 120.977 119.950 -0.104 0.000 2.171 74 F HA -0.089 4.436 4.527 -0.002 0.000 0.300 74 F C 2.426 178.188 175.800 -0.063 0.000 1.090 74 F CA 1.035 58.981 58.000 -0.088 0.000 1.293 74 F CB -0.322 38.631 39.000 -0.079 0.000 1.013 74 F HN 0.241 nan 8.300 nan 0.000 0.486 75 A N -0.097 122.669 122.820 -0.090 0.000 1.930 75 A HA -0.107 4.212 4.320 -0.002 0.000 0.215 75 A C 2.225 179.724 177.584 -0.143 0.000 1.176 75 A CA 1.421 53.377 52.037 -0.135 0.000 0.632 75 A CB -0.686 18.300 19.000 -0.023 0.000 0.819 75 A HN 0.434 nan 8.150 nan 0.000 0.445 76 M N -0.132 119.406 119.600 -0.103 0.000 2.279 76 M HA -0.190 4.289 4.480 -0.002 0.000 0.264 76 M C 2.038 178.279 176.300 -0.098 0.000 1.062 76 M CA 1.717 56.967 55.300 -0.083 0.000 1.099 76 M CB -0.168 32.398 32.600 -0.058 0.000 1.394 76 M HN 0.676 nan 8.290 nan 0.000 0.426 77 Q N -0.906 118.810 119.800 -0.139 0.000 2.403 77 Q HA 0.069 4.407 4.340 -0.002 0.000 0.203 77 Q C 1.705 177.702 176.000 -0.004 0.000 0.932 77 Q CA 0.527 56.281 55.803 -0.081 0.000 0.945 77 Q CB -0.131 28.522 28.738 -0.142 0.000 1.045 77 Q HN 0.128 nan 8.270 nan 0.000 0.511 78 R N 0.714 121.141 120.500 -0.122 0.000 2.090 78 R HA 0.026 4.365 4.340 -0.002 0.000 0.228 78 R C 1.126 177.467 176.300 0.067 0.000 1.110 78 R CA 1.807 57.852 56.100 -0.092 0.000 0.973 78 R CB -0.208 29.983 30.300 -0.182 0.000 0.869 78 R HN 0.589 nan 8.270 nan 0.000 0.440 79 T N -2.996 111.572 114.554 0.023 0.000 3.091 79 T HA 0.314 4.663 4.350 -0.002 0.000 0.277 79 T C 0.150 174.777 174.700 -0.123 0.000 0.996 79 T CA -0.571 61.533 62.100 0.007 0.000 0.897 79 T CB 0.250 69.108 68.868 -0.017 0.000 1.109 79 T HN -0.088 nan 8.240 nan 0.000 0.534 80 N N 1.189 119.731 118.700 -0.264 0.000 2.295 80 N HA 0.324 5.063 4.740 -0.002 0.000 0.293 80 N C 0.214 175.336 175.510 -0.647 0.000 1.040 80 N CA -0.622 52.220 53.050 -0.346 0.000 0.840 80 N CB 2.737 41.140 38.487 -0.140 0.000 1.468 80 N HN 0.049 nan 8.380 nan 0.000 0.478 81 K N 0.205 120.278 120.400 -0.546 0.000 2.025 81 K HA 0.032 4.351 4.320 -0.002 0.000 0.207 81 K C 0.407 176.952 176.600 -0.091 0.000 1.049 81 K CA 1.091 57.154 56.287 -0.374 0.000 0.933 81 K CB 0.195 32.619 32.500 -0.127 0.000 0.714 81 K HN 0.282 nan 8.250 nan 0.000 0.438 82 V N 0.938 120.833 119.914 -0.031 0.000 2.588 82 V HA 0.261 4.380 4.120 -0.002 0.000 0.304 82 V C -0.734 175.406 176.094 0.078 0.000 1.042 82 V CA -0.865 61.492 62.300 0.096 0.000 0.877 82 V CB 1.942 33.871 31.823 0.177 0.000 0.996 82 V HN -0.011 nan 8.190 nan 0.000 0.425 83 S N 4.914 120.675 115.700 0.102 0.000 2.532 83 S HA 0.677 5.146 4.470 -0.002 0.000 0.299 83 S C -0.733 173.957 174.600 0.150 0.000 1.105 83 S CA -0.583 57.669 58.200 0.086 0.000 1.018 83 S CB 1.336 64.541 63.200 0.007 0.000 1.021 83 S HN 0.537 nan 8.310 nan 0.000 0.483 84 L N 4.237 125.567 121.223 0.179 0.000 2.272 84 L HA 0.564 4.903 4.340 -0.002 0.000 0.289 84 L C -0.661 176.351 176.870 0.236 0.000 1.032 84 L CA -0.286 54.682 54.840 0.213 0.000 0.810 84 L CB 0.685 42.855 42.059 0.185 0.000 1.205 84 L HN 0.536 nan 8.230 nan 0.000 0.422 85 I N 3.523 124.186 120.570 0.155 0.000 2.406 85 I HA 0.321 4.490 4.170 -0.002 0.000 0.290 85 I C -0.257 175.940 176.117 0.133 0.000 0.999 85 I CA -0.714 60.650 61.300 0.107 0.000 1.124 85 I CB 2.722 40.715 38.000 -0.012 0.000 1.289 85 I HN 0.216 nan 8.210 nan 0.000 0.441 86 V N 6.015 126.028 119.914 0.164 0.000 2.432 86 V HA 0.322 4.441 4.120 -0.002 0.000 0.275 86 V C -0.417 175.746 176.094 0.114 0.000 1.043 86 V CA -0.158 62.239 62.300 0.161 0.000 0.925 86 V CB 1.337 33.287 31.823 0.213 0.000 0.985 86 V HN 0.848 nan 8.190 nan 0.000 0.466 87 C N 4.443 123.823 119.300 0.134 0.000 2.871 87 C HA 0.371 4.830 4.460 -0.002 0.000 0.378 87 C C 1.604 176.709 174.990 0.191 0.000 1.052 87 C CA 0.058 59.166 59.018 0.150 0.000 1.250 87 C CB 1.210 28.954 27.740 0.006 0.000 1.689 87 C HN 1.070 nan 8.230 nan 0.000 0.506 88 S N 4.378 120.223 115.700 0.240 0.000 2.359 88 S HA -0.061 4.408 4.470 -0.002 0.000 0.222 88 S C 1.436 176.146 174.600 0.182 0.000 1.038 88 S CA 1.806 60.124 58.200 0.198 0.000 1.051 88 S CB -0.633 62.692 63.200 0.208 0.000 0.944 88 S HN 2.763 nan 8.310 nan 0.000 0.433 89 A N 0.572 123.536 122.820 0.241 0.000 2.739 89 A HA -0.129 4.190 4.320 -0.002 0.000 0.296 89 A C 1.018 178.702 177.584 0.167 0.000 1.488 89 A CA 0.963 53.149 52.037 0.249 0.000 0.746 89 A CB -2.516 16.585 19.000 0.168 0.000 1.047 89 A HN 0.640 nan 8.150 nan 0.000 0.477 90 L N -0.855 120.517 121.223 0.249 0.000 2.017 90 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 90 L C 1.489 178.282 176.870 -0.129 0.000 1.073 90 L CA 1.608 56.470 54.840 0.036 0.000 0.745 90 L CB -0.319 41.785 42.059 0.075 0.000 0.894 90 L HN 0.548 nan 8.230 nan 0.000 0.432 91 K N 0.426 120.620 120.400 -0.343 0.000 2.143 91 K HA 0.112 4.431 4.320 -0.002 0.000 0.272 91 K C 0.601 176.978 176.600 -0.372 0.000 1.001 91 K CA -0.480 55.500 56.287 -0.511 0.000 0.915 91 K CB 1.898 33.867 32.500 -0.885 0.000 1.047 91 K HN -0.050 nan 8.250 nan 0.000 0.458 92 K N 1.826 122.082 120.400 -0.240 0.000 2.032 92 K HA -0.302 4.017 4.320 -0.002 0.000 0.218 92 K C 1.939 178.491 176.600 -0.080 0.000 1.054 92 K CA 1.829 58.019 56.287 -0.162 0.000 0.941 92 K CB -0.258 32.178 32.500 -0.106 0.000 0.720 92 K HN 0.644 nan 8.250 nan 0.000 0.449 93 H N -0.818 118.157 119.070 -0.158 0.000 2.321 93 H HA -0.213 4.342 4.556 -0.001 0.000 0.295 93 H C 1.929 177.304 175.328 0.078 0.000 1.102 93 H CA 2.129 58.145 56.048 -0.053 0.000 1.266 93 H CB -0.022 29.704 29.762 -0.059 0.000 1.363 93 H HN 0.264 nan 8.280 nan 0.000 0.492 94 Y N 1.065 121.285 120.300 -0.133 0.000 2.114 94 Y HA -0.195 4.355 4.550 -0.001 0.000 0.282 94 Y C 2.914 178.743 175.900 -0.118 0.000 1.165 94 Y CA 1.106 59.103 58.100 -0.171 0.000 1.148 94 Y CB -0.788 37.633 38.460 -0.066 0.000 0.972 94 Y HN 0.246 nan 8.280 nan 0.000 0.504 95 R N -0.145 120.398 120.500 0.071 0.000 2.092 95 R HA -0.143 4.196 4.340 -0.002 0.000 0.231 95 R C 1.731 178.119 176.300 0.147 0.000 1.119 95 R CA 1.386 57.520 56.100 0.057 0.000 0.970 95 R CB -0.401 29.627 30.300 -0.453 0.000 0.864 95 R HN 0.307 nan 8.270 nan 0.000 0.440 96 D N 1.115 121.539 120.400 0.040 0.000 2.104 96 D HA -0.144 4.495 4.640 -0.002 0.000 0.194 96 D C 1.997 178.305 176.300 0.013 0.000 0.994 96 D CA 1.048 55.075 54.000 0.047 0.000 0.830 96 D CB -0.201 40.637 40.800 0.064 0.000 0.959 96 D HN 0.154 nan 8.370 nan 0.000 0.452 97 L N 0.265 121.447 121.223 -0.067 0.000 2.127 97 L HA -0.150 4.189 4.340 -0.002 0.000 0.211 97 L C 2.456 179.285 176.870 -0.070 0.000 1.089 97 L CA 0.569 55.345 54.840 -0.106 0.000 0.757 97 L CB -0.221 41.717 42.059 -0.202 0.000 0.899 97 L HN 0.086 nan 8.230 nan 0.000 0.434 98 L N -1.046 120.168 121.223 -0.015 0.000 2.095 98 L HA -0.127 4.211 4.340 -0.002 0.000 0.204 98 L C 2.756 179.601 176.870 -0.041 0.000 1.080 98 L CA 0.938 55.758 54.840 -0.034 0.000 0.759 98 L CB -0.385 41.693 42.059 0.032 0.000 0.914 98 L HN 0.182 nan 8.230 nan 0.000 0.439 99 R N 0.286 120.805 120.500 0.033 0.000 2.092 99 R HA -0.116 4.223 4.340 -0.002 0.000 0.231 99 R C 0.779 177.068 176.300 -0.018 0.000 1.119 99 R CA 0.289 56.394 56.100 0.009 0.000 0.970 99 R CB -0.258 30.093 30.300 0.086 0.000 0.864 99 R HN 0.273 nan 8.270 nan 0.000 0.440 100 E N 0.283 120.475 120.200 -0.014 0.000 2.729 100 E HA -0.106 4.243 4.350 -0.002 0.000 0.246 100 E C 0.646 177.214 176.600 -0.054 0.000 0.984 100 E CA 0.804 57.187 56.400 -0.028 0.000 0.951 100 E CB 0.088 29.770 29.700 -0.031 0.000 0.914 100 E HN 0.453 nan 8.360 nan 0.000 0.509 101 G N 4.424 113.194 108.800 -0.050 0.000 2.205 101 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.261 101 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.261 101 G C 0.106 174.984 174.900 -0.035 0.000 0.980 101 G CA 0.205 45.263 45.100 -0.071 0.000 0.632 101 G HN 0.618 nan 8.290 nan 0.000 0.533 102 N N 0.932 119.608 118.700 -0.040 0.000 2.918 102 N HA 0.321 5.060 4.740 -0.002 0.000 0.270 102 N C -1.785 173.664 175.510 -0.101 0.000 1.536 102 N CA -0.827 52.188 53.050 -0.058 0.000 0.877 102 N CB 1.822 40.256 38.487 -0.088 0.000 1.190 102 N HN 0.221 nan 8.380 nan 0.000 0.492 103 P HA -0.048 nan 4.420 nan 0.000 0.233 103 P C 0.280 177.523 177.300 -0.095 0.000 1.167 103 P CA 0.852 63.928 63.100 -0.040 0.000 0.770 103 P CB 0.244 31.972 31.700 0.046 0.000 0.837 104 N N 0.303 118.873 118.700 -0.217 0.000 2.378 104 N HA 0.095 4.834 4.740 -0.002 0.000 0.243 104 N C -0.121 174.937 175.510 -0.755 0.000 1.137 104 N CA -0.286 52.569 53.050 -0.325 0.000 0.862 104 N CB -0.408 37.904 38.487 -0.293 0.000 1.116 104 N HN 0.244 nan 8.380 nan 0.000 0.499 105 L N 0.027 120.888 121.223 -0.603 0.000 2.409 105 L HA 0.578 4.916 4.340 -0.002 0.000 0.272 105 L C -0.933 175.647 176.870 -0.483 0.000 0.980 105 L CA -0.359 54.066 54.840 -0.690 0.000 0.826 105 L CB 1.775 43.548 42.059 -0.476 0.000 1.268 105 L HN 0.172 nan 8.230 nan 0.000 0.407 106 S N 2.487 117.939 115.700 -0.414 0.000 2.745 106 S HA 0.737 5.206 4.470 -0.002 0.000 0.306 106 S C -0.886 173.548 174.600 -0.276 0.000 1.137 106 S CA -0.727 57.388 58.200 -0.141 0.000 0.900 106 S CB 1.639 64.962 63.200 0.205 0.000 1.176 106 S HN 0.404 nan 8.310 nan 0.000 0.520 107 F N -0.146 119.895 119.950 0.151 0.000 2.538 107 F HA 0.660 5.186 4.527 -0.002 0.000 0.325 107 F C -0.175 175.752 175.800 0.211 0.000 1.066 107 F CA -1.076 57.018 58.000 0.157 0.000 0.946 107 F CB 1.354 40.410 39.000 0.094 0.000 1.199 107 F HN 0.365 nan 8.300 nan 0.000 0.473 108 I N 2.697 123.489 120.570 0.371 0.000 2.466 108 I HA 0.141 4.310 4.170 -0.002 0.000 0.279 108 I C -1.411 174.885 176.117 0.298 0.000 1.033 108 I CA -0.830 60.631 61.300 0.268 0.000 1.123 108 I CB 1.156 39.247 38.000 0.151 0.000 1.237 108 I HN 0.450 nan 8.210 nan 0.000 0.460 109 Y N 7.638 128.018 120.300 0.133 0.000 2.336 109 Y HA 0.490 5.038 4.550 -0.003 0.000 0.335 109 Y C -0.887 175.054 175.900 0.067 0.000 1.046 109 Y CA -1.034 57.123 58.100 0.097 0.000 1.198 109 Y CB 0.844 39.350 38.460 0.077 0.000 1.182 109 Y HN 0.361 nan 8.280 nan 0.000 0.502 110 L N 8.085 129.353 121.223 0.075 0.000 2.265 110 L HA 0.446 4.785 4.340 -0.002 0.000 0.289 110 L C -0.260 176.400 176.870 -0.350 0.000 1.033 110 L CA -0.618 54.153 54.840 -0.116 0.000 0.814 110 L CB 0.983 43.035 42.059 -0.013 0.000 1.203 110 L HN 0.552 nan 8.230 nan 0.000 0.423 111 K N 3.001 123.066 120.400 -0.558 0.000 2.378 111 K HA 0.832 5.151 4.320 -0.002 0.000 0.252 111 K C -0.933 175.556 176.600 -0.185 0.000 0.931 111 K CA -0.439 55.504 56.287 -0.573 0.000 0.794 111 K CB 2.574 34.269 32.500 -1.341 0.000 1.181 111 K HN 0.653 nan 8.250 nan 0.000 0.425 112 G N 2.025 110.822 108.800 -0.004 0.000 2.695 112 G HA2 0.407 4.366 3.960 -0.002 0.000 0.290 112 G HA3 0.407 4.366 3.960 -0.002 0.000 0.290 112 G C -1.564 173.447 174.900 0.185 0.000 1.410 112 G CA -0.805 44.331 45.100 0.060 0.000 0.844 112 G HN 0.745 nan 8.290 nan 0.000 0.478 113 D N -0.859 119.610 120.400 0.116 0.000 2.387 113 D HA 0.326 4.964 4.640 -0.002 0.000 0.255 113 D C 1.171 177.517 176.300 0.077 0.000 1.081 113 D CA -1.122 52.919 54.000 0.068 0.000 0.994 113 D CB 1.071 41.870 40.800 -0.002 0.000 1.127 113 D HN 0.181 nan 8.370 nan 0.000 0.513 114 F N 0.409 120.188 119.950 -0.286 0.000 2.082 114 F HA -0.315 4.212 4.527 -0.000 0.000 0.298 114 F C 1.540 177.334 175.800 -0.011 0.000 1.091 114 F CA 2.095 60.008 58.000 -0.144 0.000 1.230 114 F CB 0.003 38.840 39.000 -0.273 0.000 0.983 114 F HN 0.231 nan 8.300 nan 0.000 0.485 115 D N -0.573 119.952 120.400 0.208 0.000 2.263 115 D HA -0.129 4.510 4.640 -0.002 0.000 0.208 115 D C 2.310 178.604 176.300 -0.010 0.000 0.971 115 D CA 1.085 55.142 54.000 0.094 0.000 0.867 115 D CB -0.307 40.526 40.800 0.057 0.000 0.929 115 D HN 0.232 nan 8.370 nan 0.000 0.492 116 V N 0.334 120.252 119.914 0.007 0.000 2.788 116 V HA -0.038 4.081 4.120 -0.002 0.000 0.251 116 V C 2.179 178.261 176.094 -0.021 0.000 1.068 116 V CA 0.701 62.996 62.300 -0.009 0.000 1.090 116 V CB 0.076 31.909 31.823 0.017 0.000 0.710 116 V HN 0.163 nan 8.190 nan 0.000 0.467 117 I N -0.386 120.178 120.570 -0.010 0.000 2.585 117 I HA -0.090 4.079 4.170 -0.002 0.000 0.254 117 I C 2.429 178.500 176.117 -0.076 0.000 1.129 117 I CA 0.893 62.194 61.300 0.001 0.000 1.455 117 I CB -0.085 37.961 38.000 0.077 0.000 1.111 117 I HN 0.310 nan 8.210 nan 0.000 0.433 118 E N 1.112 121.177 120.200 -0.225 0.000 2.049 118 E HA -0.300 4.049 4.350 -0.002 0.000 0.198 118 E C 2.276 178.614 176.600 -0.436 0.000 1.007 118 E CA 2.133 58.157 56.400 -0.626 0.000 0.809 118 E CB -0.008 29.194 29.700 -0.831 0.000 0.749 118 E HN 0.420 nan 8.360 nan 0.000 0.450 119 S N 0.261 115.806 115.700 -0.258 0.000 2.423 119 S HA -0.182 4.287 4.470 -0.002 0.000 0.231 119 S C 2.076 176.610 174.600 -0.110 0.000 1.014 119 S CA 1.168 59.263 58.200 -0.175 0.000 0.965 119 S CB -0.275 62.855 63.200 -0.116 0.000 0.785 119 S HN 0.300 nan 8.310 nan 0.000 0.495 120 R N 0.401 120.852 120.500 -0.081 0.000 2.115 120 R HA 0.168 4.507 4.340 -0.002 0.000 0.226 120 R C 2.212 178.493 176.300 -0.032 0.000 1.100 120 R CA 1.058 57.131 56.100 -0.045 0.000 0.980 120 R CB -0.325 29.959 30.300 -0.027 0.000 0.875 120 R HN 0.472 nan 8.270 nan 0.000 0.445 121 L N 0.470 121.681 121.223 -0.020 0.000 2.156 121 L HA -0.049 4.289 4.340 -0.002 0.000 0.208 121 L C 1.981 178.892 176.870 0.068 0.000 1.095 121 L CA 1.197 56.072 54.840 0.058 0.000 0.770 121 L CB -0.107 42.075 42.059 0.206 0.000 0.914 121 L HN 0.147 nan 8.230 nan 0.000 0.439 122 K N -0.120 120.264 120.400 -0.026 0.000 2.486 122 K HA 0.019 4.338 4.320 -0.002 0.000 0.194 122 K C 1.863 178.462 176.600 -0.003 0.000 1.033 122 K CA 0.574 56.849 56.287 -0.021 0.000 1.004 122 K CB 0.086 32.516 32.500 -0.117 0.000 0.798 122 K HN 0.218 nan 8.250 nan 0.000 0.495 123 A N 1.331 124.144 122.820 -0.012 0.000 2.119 123 A HA -0.070 4.249 4.320 -0.002 0.000 0.216 123 A C 1.130 178.714 177.584 0.000 0.000 1.152 123 A CA 0.273 52.303 52.037 -0.012 0.000 0.708 123 A CB -0.177 18.809 19.000 -0.024 0.000 0.805 123 A HN 0.170 nan 8.150 nan 0.000 0.460 124 R N 1.188 121.693 120.500 0.009 0.000 2.242 124 R HA 0.224 4.563 4.340 -0.002 0.000 0.334 124 R C 0.030 176.376 176.300 0.076 0.000 1.071 124 R CA -0.400 55.709 56.100 0.016 0.000 0.922 124 R CB 0.078 30.343 30.300 -0.059 0.000 1.023 124 R HN 0.225 nan 8.270 nan 0.000 0.458 125 K N 3.497 123.930 120.400 0.055 0.000 2.530 125 K HA -0.046 4.273 4.320 -0.002 0.000 0.280 125 K C 0.583 177.241 176.600 0.097 0.000 1.004 125 K CA 1.546 57.870 56.287 0.062 0.000 1.071 125 K CB 0.125 32.650 32.500 0.042 0.000 0.876 125 K HN 0.936 nan 8.250 nan 0.000 0.487 126 G N 2.670 111.527 108.800 0.096 0.000 2.184 126 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.264 126 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.264 126 G C -0.138 174.850 174.900 0.147 0.000 0.975 126 G CA 0.735 45.899 45.100 0.106 0.000 0.642 126 G HN 0.896 nan 8.290 nan 0.000 0.536 127 H N -0.308 118.812 119.070 0.084 0.000 2.819 127 H HA 0.486 5.042 4.556 -0.001 0.000 0.303 127 H C 0.125 175.547 175.328 0.156 0.000 1.058 127 H CA -0.710 55.408 56.048 0.116 0.000 1.471 127 H CB -0.056 29.759 29.762 0.088 0.000 1.480 127 H HN 0.185 nan 8.280 nan 0.000 0.517 128 F N 6.857 126.579 119.950 -0.381 0.000 2.472 128 F HA 0.148 4.673 4.527 -0.003 0.000 0.364 128 F C -0.856 174.858 175.800 -0.144 0.000 1.090 128 F CA -0.619 57.270 58.000 -0.184 0.000 1.188 128 F CB -0.014 38.891 39.000 -0.158 0.000 1.105 128 F HN 0.531 nan 8.300 nan 0.000 0.536 129 F N 7.377 126.916 119.950 -0.684 0.000 2.445 129 F HA 0.333 4.858 4.527 -0.003 0.000 0.359 129 F C -0.380 175.170 175.800 -0.416 0.000 1.101 129 F CA -0.707 57.058 58.000 -0.391 0.000 1.177 129 F CB 0.322 39.144 39.000 -0.296 0.000 1.110 129 F HN 0.364 nan 8.300 nan 0.000 0.522 130 K N 5.843 125.887 120.400 -0.594 0.000 2.266 130 K HA 0.154 4.473 4.320 -0.002 0.000 0.274 130 K C 0.938 177.151 176.600 -0.646 0.000 1.090 130 K CA -0.191 55.908 56.287 -0.313 0.000 0.925 130 K CB 1.009 33.465 32.500 -0.075 0.000 1.225 130 K HN 0.723 nan 8.250 nan 0.000 0.458 131 T N 1.477 115.763 114.554 -0.446 0.000 2.737 131 T HA -0.159 4.190 4.350 -0.002 0.000 0.265 131 T C 1.754 176.466 174.700 0.020 0.000 1.038 131 T CA 1.187 63.155 62.100 -0.221 0.000 1.144 131 T CB 0.013 68.931 68.868 0.085 0.000 0.866 131 T HN 0.414 nan 8.240 nan 0.000 0.434 132 Q N 0.868 120.682 119.800 0.023 0.000 2.124 132 Q HA 0.040 4.379 4.340 -0.002 0.000 0.202 132 Q C 2.164 178.199 176.000 0.058 0.000 0.977 132 Q CA 1.402 57.243 55.803 0.064 0.000 0.850 132 Q CB -0.542 28.223 28.738 0.044 0.000 0.901 132 Q HN 0.560 nan 8.270 nan 0.000 0.429 133 M N -0.958 118.638 119.600 -0.007 0.000 2.082 133 M HA -0.221 4.258 4.480 -0.002 0.000 0.258 133 M C 1.703 178.020 176.300 0.029 0.000 1.069 133 M CA 1.573 56.869 55.300 -0.007 0.000 1.102 133 M CB -0.194 32.379 32.600 -0.046 0.000 1.336 133 M HN 0.382 nan 8.290 nan 0.000 0.404 134 L N -0.081 121.148 121.223 0.010 0.000 2.027 134 L HA -0.112 4.226 4.340 -0.002 0.000 0.206 134 L C 2.141 179.254 176.870 0.405 0.000 1.074 134 L CA 1.489 56.395 54.840 0.109 0.000 0.745 134 L CB -0.729 41.272 42.059 -0.096 0.000 0.898 134 L HN 0.200 nan 8.230 nan 0.000 0.433 135 V N -0.538 119.681 119.914 0.509 0.000 2.231 135 V HA -0.377 3.742 4.120 -0.002 0.000 0.248 135 V C 2.483 178.776 176.094 0.332 0.000 1.054 135 V CA 2.404 65.001 62.300 0.495 0.000 1.015 135 V CB -1.318 30.673 31.823 0.280 0.000 0.638 135 V HN 0.556 nan 8.190 nan 0.000 0.444 136 T N -0.627 114.047 114.554 0.200 0.000 2.620 136 T HA -0.328 4.021 4.350 -0.002 0.000 0.267 136 T C 1.962 176.736 174.700 0.124 0.000 1.044 136 T CA 1.929 64.107 62.100 0.131 0.000 1.161 136 T CB -0.412 68.505 68.868 0.082 0.000 0.862 136 T HN 0.439 nan 8.240 nan 0.000 0.438 137 Q N -0.092 119.766 119.800 0.097 0.000 2.173 137 Q HA -0.107 4.231 4.340 -0.002 0.000 0.208 137 Q C 2.126 178.088 176.000 -0.063 0.000 0.989 137 Q CA 1.642 57.435 55.803 -0.017 0.000 0.872 137 Q CB -0.553 28.120 28.738 -0.109 0.000 0.909 137 Q HN 0.605 nan 8.270 nan 0.000 0.420 138 F N 0.526 120.558 119.950 0.136 0.000 2.335 138 F HA -0.029 4.497 4.527 -0.001 0.000 0.296 138 F C 2.231 178.088 175.800 0.095 0.000 1.091 138 F CA 0.537 58.618 58.000 0.136 0.000 1.399 138 F CB 0.084 39.201 39.000 0.196 0.000 1.067 138 F HN 0.091 nan 8.300 nan 0.000 0.520 139 E N -0.488 119.858 120.200 0.245 0.000 2.268 139 E HA -0.133 4.215 4.350 -0.002 0.000 0.195 139 E C 1.752 178.411 176.600 0.098 0.000 0.995 139 E CA 1.520 58.009 56.400 0.148 0.000 0.836 139 E CB -0.056 29.713 29.700 0.116 0.000 0.763 139 E HN 0.317 nan 8.360 nan 0.000 0.491 140 T N 0.675 115.279 114.554 0.084 0.000 3.031 140 T HA 0.060 4.409 4.350 -0.002 0.000 0.254 140 T C 0.677 175.385 174.700 0.014 0.000 1.060 140 T CA -0.239 61.889 62.100 0.047 0.000 1.135 140 T CB 0.002 68.904 68.868 0.057 0.000 0.896 140 T HN 0.067 nan 8.240 nan 0.000 0.472 141 L N 2.062 123.291 121.223 0.009 0.000 2.483 141 L HA 0.215 4.554 4.340 -0.002 0.000 0.276 141 L C -0.377 176.475 176.870 -0.031 0.000 1.213 141 L CA 0.248 55.069 54.840 -0.032 0.000 0.843 141 L CB 0.303 42.330 42.059 -0.054 0.000 1.107 141 L HN 0.038 nan 8.230 nan 0.000 0.487 142 Q N 3.525 123.270 119.800 -0.090 0.000 2.558 142 Q HA 0.284 4.622 4.340 -0.002 0.000 0.252 142 Q C -1.009 174.913 176.000 -0.129 0.000 1.015 142 Q CA -0.304 55.447 55.803 -0.088 0.000 0.720 142 Q CB 1.158 29.827 28.738 -0.115 0.000 1.215 142 Q HN 0.662 nan 8.270 nan 0.000 0.500 143 E N 3.171 123.321 120.200 -0.084 0.000 2.480 143 E HA 0.020 4.369 4.350 -0.002 0.000 0.258 143 E C -2.156 174.372 176.600 -0.120 0.000 0.984 143 E CA -1.356 54.971 56.400 -0.122 0.000 0.930 143 E CB 0.485 30.208 29.700 0.039 0.000 0.936 143 E HN 0.254 nan 8.360 nan 0.000 0.466 144 P HA -0.026 nan 4.420 nan 0.000 0.261 144 P C -0.055 177.221 177.300 -0.039 0.000 1.203 144 P CA 0.146 63.166 63.100 -0.132 0.000 0.767 144 P CB 0.646 32.251 31.700 -0.158 0.000 0.785 145 G N 2.462 111.245 108.800 -0.030 0.000 2.570 145 G HA2 0.295 4.254 3.960 -0.002 0.000 0.276 145 G HA3 0.295 4.254 3.960 -0.002 0.000 0.276 145 G C 1.004 175.912 174.900 0.013 0.000 1.346 145 G CA 0.018 45.118 45.100 0.001 0.000 1.034 145 G HN 0.456 nan 8.290 nan 0.000 0.512 146 A N -0.677 122.156 122.820 0.021 0.000 2.167 146 A HA 0.063 4.382 4.320 -0.002 0.000 0.214 146 A C 1.895 179.494 177.584 0.025 0.000 1.151 146 A CA 1.629 53.683 52.037 0.029 0.000 0.735 146 A CB -0.292 18.726 19.000 0.030 0.000 0.802 146 A HN 0.660 nan 8.150 nan 0.000 0.467 147 D N 0.696 121.105 120.400 0.015 0.000 2.219 147 D HA -0.132 4.507 4.640 -0.002 0.000 0.205 147 D C 0.176 176.487 176.300 0.018 0.000 0.970 147 D CA 0.580 54.589 54.000 0.014 0.000 0.851 147 D CB -0.485 40.319 40.800 0.006 0.000 0.943 147 D HN 0.535 nan 8.370 nan 0.000 0.488 148 E N 0.786 120.992 120.200 0.009 0.000 1.996 148 E HA 0.136 4.484 4.350 -0.002 0.000 0.280 148 E C 0.734 177.362 176.600 0.047 0.000 1.092 148 E CA -0.083 56.325 56.400 0.014 0.000 0.862 148 E CB 0.939 30.616 29.700 -0.038 0.000 1.066 148 E HN 0.305 nan 8.360 nan 0.000 0.396 149 T N -0.929 113.665 114.554 0.067 0.000 3.051 149 T HA -0.097 4.252 4.350 -0.002 0.000 0.255 149 T C 1.100 175.871 174.700 0.117 0.000 1.085 149 T CA 0.228 62.377 62.100 0.082 0.000 1.109 149 T CB 0.020 68.930 68.868 0.069 0.000 0.921 149 T HN 0.306 nan 8.240 nan 0.000 0.488 150 D N 1.693 122.182 120.400 0.149 0.000 2.358 150 D HA 0.016 4.655 4.640 -0.002 0.000 0.241 150 D C 0.074 176.540 176.300 0.277 0.000 1.094 150 D CA -0.097 54.023 54.000 0.201 0.000 0.907 150 D CB -0.595 40.333 40.800 0.212 0.000 0.893 150 D HN 0.345 nan 8.370 nan 0.000 0.528 151 V N 1.996 122.048 119.914 0.229 0.000 2.294 151 V HA 0.233 4.352 4.120 -0.002 0.000 0.272 151 V C 0.520 176.739 176.094 0.208 0.000 1.027 151 V CA -0.820 61.631 62.300 0.252 0.000 0.823 151 V CB 0.899 32.816 31.823 0.157 0.000 1.030 151 V HN 0.107 nan 8.190 nan 0.000 0.457 152 L N 4.703 126.059 121.223 0.222 0.000 2.479 152 L HA 0.760 5.099 4.340 -0.002 0.000 0.249 152 L C -0.321 176.653 176.870 0.173 0.000 1.178 152 L CA -0.773 54.167 54.840 0.166 0.000 0.811 152 L CB 0.911 43.052 42.059 0.136 0.000 1.187 152 L HN 0.265 nan 8.230 nan 0.000 0.480 153 V N 0.467 120.447 119.914 0.109 0.000 2.888 153 V HA 0.559 4.678 4.120 -0.002 0.000 0.309 153 V C -0.536 175.559 176.094 0.002 0.000 1.114 153 V CA -0.594 61.748 62.300 0.070 0.000 0.940 153 V CB 2.597 34.459 31.823 0.065 0.000 1.021 153 V HN 0.466 nan 8.190 nan 0.000 0.426 154 V N 2.034 121.919 119.914 -0.049 0.000 2.760 154 V HA 0.445 4.564 4.120 -0.002 0.000 0.309 154 V C -1.209 174.827 176.094 -0.097 0.000 1.077 154 V CA -0.558 61.708 62.300 -0.057 0.000 0.910 154 V CB 2.385 34.182 31.823 -0.044 0.000 1.008 154 V HN 1.045 nan 8.190 nan 0.000 0.424 155 D N 3.850 124.205 120.400 -0.074 0.000 2.411 155 D HA 0.263 4.902 4.640 -0.002 0.000 0.225 155 D C 1.249 177.512 176.300 -0.062 0.000 1.156 155 D CA -0.371 53.584 54.000 -0.075 0.000 0.874 155 D CB 0.695 41.464 40.800 -0.051 0.000 1.034 155 D HN 0.534 nan 8.370 nan 0.000 0.502 156 I N 0.048 120.577 120.570 -0.068 0.000 3.241 156 I HA 0.055 4.224 4.170 -0.002 0.000 0.280 156 I C 0.735 176.833 176.117 -0.032 0.000 1.320 156 I CA 0.313 61.586 61.300 -0.046 0.000 1.413 156 I CB -0.194 37.784 38.000 -0.038 0.000 1.060 156 I HN 0.189 nan 8.210 nan 0.000 0.500 157 D N 2.467 122.849 120.400 -0.031 0.000 2.881 157 D HA 0.106 4.745 4.640 -0.002 0.000 0.240 157 D C 0.221 176.506 176.300 -0.025 0.000 1.249 157 D CA 0.004 53.990 54.000 -0.024 0.000 0.839 157 D CB 0.038 40.826 40.800 -0.019 0.000 1.042 157 D HN 0.707 nan 8.370 nan 0.000 0.475 158 Q N -1.468 118.316 119.800 -0.027 0.000 2.687 158 Q HA 0.683 5.022 4.340 -0.002 0.000 0.305 158 Q C -2.719 173.265 176.000 -0.027 0.000 1.006 158 Q CA -1.912 53.876 55.803 -0.026 0.000 0.763 158 Q CB 0.376 29.099 28.738 -0.026 0.000 1.506 158 Q HN -0.160 nan 8.270 nan 0.000 0.459 159 P HA 0.059 nan 4.420 nan 0.000 0.274 159 P C 0.114 177.396 177.300 -0.029 0.000 1.246 159 P CA -0.595 62.489 63.100 -0.026 0.000 0.795 159 P CB 0.469 32.155 31.700 -0.023 0.000 1.006 160 L N 1.069 122.274 121.223 -0.030 0.000 2.447 160 L HA -0.160 4.179 4.340 -0.002 0.000 0.225 160 L C 1.340 178.188 176.870 -0.036 0.000 1.148 160 L CA 1.748 56.568 54.840 -0.034 0.000 0.808 160 L CB -1.169 40.870 42.059 -0.034 0.000 0.928 160 L HN 0.377 nan 8.230 nan 0.000 0.448 161 E N -1.535 118.646 120.200 -0.032 0.000 2.318 161 E HA 0.083 4.432 4.350 -0.002 0.000 0.193 161 E C 1.991 178.572 176.600 -0.033 0.000 0.998 161 E CA 0.616 56.997 56.400 -0.031 0.000 0.859 161 E CB -0.224 29.461 29.700 -0.025 0.000 0.812 161 E HN 0.566 nan 8.360 nan 0.000 0.492 162 G N 1.459 110.239 108.800 -0.033 0.000 2.486 162 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.210 162 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.210 162 G C 1.757 176.633 174.900 -0.040 0.000 1.168 162 G CA 0.158 45.238 45.100 -0.034 0.000 0.820 162 G HN 0.080 nan 8.290 nan 0.000 0.544 163 V N 1.199 121.088 119.914 -0.041 0.000 2.277 163 V HA -0.255 3.864 4.120 -0.002 0.000 0.253 163 V C 2.988 179.049 176.094 -0.055 0.000 1.067 163 V CA 1.871 64.143 62.300 -0.047 0.000 1.047 163 V CB -0.889 30.907 31.823 -0.045 0.000 0.649 163 V HN 0.211 nan 8.190 nan 0.000 0.447 164 V N 0.224 120.104 119.914 -0.056 0.000 2.219 164 V HA -0.335 3.784 4.120 -0.002 0.000 0.248 164 V C 2.753 178.808 176.094 -0.064 0.000 1.053 164 V CA 2.414 64.675 62.300 -0.065 0.000 1.009 164 V CB -1.311 30.477 31.823 -0.059 0.000 0.636 164 V HN 0.598 nan 8.190 nan 0.000 0.445 165 A N -0.587 122.201 122.820 -0.052 0.000 2.032 165 A HA -0.228 4.091 4.320 -0.002 0.000 0.221 165 A C 2.281 179.833 177.584 -0.053 0.000 1.165 165 A CA 2.435 54.443 52.037 -0.049 0.000 0.645 165 A CB -0.524 18.454 19.000 -0.038 0.000 0.807 165 A HN 0.576 nan 8.150 nan 0.000 0.453 166 S N -1.529 114.138 115.700 -0.054 0.000 2.535 166 S HA 0.017 4.486 4.470 -0.002 0.000 0.214 166 S C 1.632 176.190 174.600 -0.070 0.000 0.980 166 S CA 0.811 58.979 58.200 -0.054 0.000 0.907 166 S CB 0.106 63.279 63.200 -0.045 0.000 0.790 166 S HN 0.646 nan 8.310 nan 0.000 0.510 167 T N 2.712 117.215 114.554 -0.085 0.000 2.937 167 T HA 0.200 4.549 4.350 -0.002 0.000 0.260 167 T C 1.715 176.322 174.700 -0.154 0.000 1.051 167 T CA 0.532 62.562 62.100 -0.116 0.000 1.141 167 T CB -0.155 68.645 68.868 -0.114 0.000 0.879 167 T HN 0.296 nan 8.240 nan 0.000 0.459 168 I N 1.159 121.655 120.570 -0.123 0.000 2.113 168 I HA -0.170 3.999 4.170 -0.002 0.000 0.238 168 I C 2.697 178.750 176.117 -0.107 0.000 1.070 168 I CA 1.576 62.804 61.300 -0.120 0.000 1.332 168 I CB -0.540 37.408 38.000 -0.085 0.000 1.044 168 I HN 0.269 nan 8.210 nan 0.000 0.402 169 E N 1.299 121.453 120.200 -0.077 0.000 2.048 169 E HA -0.239 4.110 4.350 -0.002 0.000 0.202 169 E C 2.178 178.738 176.600 -0.067 0.000 1.021 169 E CA 2.242 58.607 56.400 -0.058 0.000 0.825 169 E CB -0.322 29.352 29.700 -0.043 0.000 0.756 169 E HN 0.179 nan 8.360 nan 0.000 0.454 170 V N 0.592 120.460 119.914 -0.077 0.000 2.278 170 V HA -0.310 3.809 4.120 -0.002 0.000 0.251 170 V C 2.392 178.411 176.094 -0.126 0.000 1.062 170 V CA 2.240 64.494 62.300 -0.078 0.000 1.038 170 V CB -0.439 31.339 31.823 -0.074 0.000 0.646 170 V HN 0.394 nan 8.190 nan 0.000 0.447 171 I N -1.001 119.426 120.570 -0.239 0.000 2.614 171 I HA -0.153 4.016 4.170 -0.002 0.000 0.258 171 I C 2.407 178.457 176.117 -0.112 0.000 1.189 171 I CA 0.985 62.080 61.300 -0.342 0.000 1.462 171 I CB -0.254 37.435 38.000 -0.518 0.000 1.092 171 I HN 0.249 nan 8.210 nan 0.000 0.442 172 K N 1.212 121.565 120.400 -0.079 0.000 2.067 172 K HA -0.089 4.230 4.320 -0.002 0.000 0.203 172 K C 1.923 178.514 176.600 -0.016 0.000 1.048 172 K CA 0.938 57.205 56.287 -0.033 0.000 0.954 172 K CB -0.549 31.931 32.500 -0.033 0.000 0.737 172 K HN 0.319 nan 8.250 nan 0.000 0.444 173 K N 0.659 121.047 120.400 -0.020 0.000 2.117 173 K HA -0.160 4.159 4.320 -0.002 0.000 0.215 173 K C 1.131 177.734 176.600 0.005 0.000 1.053 173 K CA 1.848 58.131 56.287 -0.006 0.000 0.935 173 K CB -0.590 31.908 32.500 -0.004 0.000 0.719 173 K HN 0.086 nan 8.250 nan 0.000 0.460 174 G N 0.000 108.807 108.800 0.012 0.000 5.446 174 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 174 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 174 G CA 0.000 45.110 45.100 0.016 0.000 0.502 174 G HN 0.000 nan 8.290 nan 0.000 0.925