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 2v48_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.554 176.600 -0.077 0.000 0.988 11 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 11 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 12 R N 2.291 122.772 120.500 -0.031 0.000 2.370 12 R HA 0.117 4.457 4.340 -0.000 0.000 0.309 12 R C -1.044 175.251 176.300 -0.008 0.000 1.059 12 R CA 0.649 56.739 56.100 -0.016 0.000 0.981 12 R CB 0.387 30.692 30.300 0.009 0.000 0.972 12 R HN 0.280 nan 8.270 nan 0.000 0.437 13 Q N 2.821 122.606 119.800 -0.024 0.000 2.345 13 Q HA 0.421 4.761 4.340 -0.000 0.000 0.275 13 Q C -1.371 174.637 176.000 0.013 0.000 1.063 13 Q CA -1.081 54.723 55.803 0.003 0.000 0.819 13 Q CB 2.821 31.505 28.738 -0.091 0.000 1.356 13 Q HN 0.506 nan 8.270 nan 0.000 0.418 14 V N -1.938 118.000 119.914 0.040 0.000 2.769 14 V HA 0.838 4.958 4.120 -0.000 0.000 0.312 14 V C 0.304 176.414 176.094 0.027 0.000 1.061 14 V CA -0.418 61.896 62.300 0.025 0.000 0.931 14 V CB 1.461 33.297 31.823 0.022 0.000 1.010 14 V HN 0.953 nan 8.190 nan 0.000 0.433 15 A N 2.066 124.894 122.820 0.014 0.000 2.072 15 A HA 0.180 4.500 4.320 -0.000 0.000 0.216 15 A C 1.669 179.257 177.584 0.007 0.000 1.156 15 A CA 1.183 53.227 52.037 0.012 0.000 0.701 15 A CB -0.326 18.677 19.000 0.005 0.000 0.816 15 A HN 1.107 nan 8.150 nan 0.000 0.458 16 S N -1.122 114.581 115.700 0.004 0.000 2.695 16 S HA 0.441 4.911 4.470 -0.000 0.000 0.250 16 S C 0.571 175.166 174.600 -0.009 0.000 1.355 16 S CA 0.366 58.564 58.200 -0.003 0.000 0.965 16 S CB 0.249 63.446 63.200 -0.005 0.000 0.987 16 S HN 0.964 nan 8.310 nan 0.000 0.576 17 G N -0.699 108.087 108.800 -0.022 0.000 2.672 17 G HA2 0.657 4.617 3.960 -0.000 0.000 0.292 17 G HA3 0.657 4.617 3.960 -0.000 0.000 0.292 17 G C -1.433 173.424 174.900 -0.072 0.000 1.375 17 G CA -0.769 44.308 45.100 -0.039 0.000 0.890 17 G HN 0.726 nan 8.290 nan 0.000 0.476 18 R N -0.402 120.033 120.500 -0.107 0.000 3.233 18 R HA 0.516 4.856 4.340 -0.000 0.000 0.301 18 R C -1.269 174.884 176.300 -0.245 0.000 1.018 18 R CA 0.027 56.002 56.100 -0.209 0.000 0.989 18 R CB 0.244 30.422 30.300 -0.204 0.000 1.393 18 R HN 1.163 nan 8.270 nan 0.000 0.370 19 A N 4.133 126.808 122.820 -0.242 0.000 2.319 19 A HA 0.631 4.951 4.320 -0.000 0.000 0.310 19 A C -1.424 176.078 177.584 -0.137 0.000 1.152 19 A CA -0.447 51.502 52.037 -0.147 0.000 0.783 19 A CB 0.627 19.595 19.000 -0.052 0.000 1.184 19 A HN 0.577 nan 8.150 nan 0.000 0.474 20 Y N 1.198 121.528 120.300 0.049 0.000 2.387 20 Y HA 0.571 5.121 4.550 -0.000 0.000 0.330 20 Y C -0.281 175.660 175.900 0.069 0.000 1.133 20 Y CA -0.767 57.366 58.100 0.055 0.000 1.152 20 Y CB 1.927 40.419 38.460 0.053 0.000 1.215 20 Y HN 0.500 nan 8.280 nan 0.000 0.466 21 I N 1.978 122.716 120.570 0.282 0.000 2.439 21 I HA 0.142 4.312 4.170 -0.000 0.000 0.283 21 I C -0.867 175.347 176.117 0.161 0.000 1.023 21 I CA -0.653 60.753 61.300 0.177 0.000 1.100 21 I CB 1.081 39.148 38.000 0.113 0.000 1.238 21 I HN 0.487 nan 8.210 nan 0.000 0.445 22 H N 5.758 124.862 119.070 0.056 0.000 2.787 22 H HA 0.722 5.278 4.556 -0.000 0.000 0.275 22 H C -0.243 175.103 175.328 0.031 0.000 1.183 22 H CA -0.560 55.504 56.048 0.026 0.000 1.290 22 H CB 0.788 30.554 29.762 0.007 0.000 1.438 22 H HN 0.700 nan 8.280 nan 0.000 0.487 23 A N 4.488 127.179 122.820 -0.214 0.000 2.650 23 A HA 0.389 4.709 4.320 -0.000 0.000 0.320 23 A C 0.211 177.639 177.584 -0.261 0.000 1.466 23 A CA -0.223 51.709 52.037 -0.176 0.000 1.099 23 A CB -0.157 18.776 19.000 -0.111 0.000 1.136 23 A HN 0.604 nan 8.150 nan 0.000 0.532 24 S N 1.286 116.861 115.700 -0.209 0.000 2.747 24 S HA 0.602 5.072 4.470 -0.000 0.000 0.300 24 S C 0.774 175.383 174.600 0.016 0.000 1.121 24 S CA -0.456 57.698 58.200 -0.076 0.000 0.995 24 S CB 0.354 63.556 63.200 0.002 0.000 1.113 24 S HN 0.525 nan 8.310 nan 0.000 0.547 25 Y N 1.720 122.010 120.300 -0.016 0.000 2.181 25 Y HA 0.058 4.608 4.550 -0.000 0.000 0.253 25 Y C 2.076 177.986 175.900 0.017 0.000 1.066 25 Y CA 1.553 59.652 58.100 -0.002 0.000 1.060 25 Y CB -0.547 37.916 38.460 0.005 0.000 1.002 25 Y HN 0.562 nan 8.280 nan 0.000 0.475 26 N N 1.742 120.575 118.700 0.221 0.000 2.648 26 N HA -0.060 4.680 4.740 -0.000 0.000 0.210 26 N C -0.752 174.818 175.510 0.099 0.000 1.464 26 N CA 0.699 53.828 53.050 0.132 0.000 0.890 26 N CB -1.166 37.392 38.487 0.119 0.000 1.179 26 N HN 0.423 nan 8.380 nan 0.000 0.476 27 N N -1.669 117.082 118.700 0.085 0.000 5.838 27 N HA -0.055 4.685 4.740 -0.000 0.000 0.183 27 N C -1.870 173.681 175.510 0.069 0.000 1.054 27 N CA -0.159 52.938 53.050 0.079 0.000 0.794 27 N CB -0.023 38.520 38.487 0.093 0.000 1.646 27 N HN -0.164 nan 8.380 nan 0.000 0.569 28 T N 0.942 115.536 114.554 0.068 0.000 2.841 28 T HA 0.846 5.196 4.350 -0.000 0.000 0.296 28 T C -0.963 173.799 174.700 0.104 0.000 1.166 28 T CA -0.152 61.988 62.100 0.066 0.000 1.007 28 T CB 0.912 69.791 68.868 0.018 0.000 1.253 28 T HN 0.775 nan 8.240 nan 0.000 0.511 29 I N -0.981 119.671 120.570 0.136 0.000 3.095 29 I HA 0.881 5.051 4.170 -0.000 0.000 0.310 29 I C -1.210 175.004 176.117 0.161 0.000 1.196 29 I CA -1.382 60.012 61.300 0.156 0.000 0.985 29 I CB 2.050 40.142 38.000 0.153 0.000 1.250 29 I HN 0.448 nan 8.210 nan 0.000 0.446 30 V N 0.015 120.033 119.914 0.174 0.000 2.447 30 V HA 0.719 4.839 4.120 -0.000 0.000 0.292 30 V C -0.491 175.727 176.094 0.207 0.000 1.021 30 V CA -0.234 62.163 62.300 0.161 0.000 0.850 30 V CB 0.656 32.541 31.823 0.103 0.000 1.005 30 V HN 0.883 nan 8.190 nan 0.000 0.426 31 T N 6.805 121.494 114.554 0.225 0.000 2.770 31 T HA 0.666 5.016 4.350 -0.000 0.000 0.283 31 T C -0.138 174.664 174.700 0.170 0.000 0.988 31 T CA -0.093 62.163 62.100 0.260 0.000 0.957 31 T CB 0.957 69.973 68.868 0.247 0.000 0.930 31 T HN 0.647 nan 8.240 nan 0.000 0.443 32 I N 4.178 124.812 120.570 0.107 0.000 2.321 32 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 32 I C 1.253 177.379 176.117 0.016 0.000 0.998 32 I CA -0.614 60.696 61.300 0.017 0.000 1.227 32 I CB 1.279 39.266 38.000 -0.021 0.000 1.368 32 I HN 0.659 nan 8.210 nan 0.000 0.466 33 T N 1.150 115.694 114.554 -0.017 0.000 2.849 33 T HA 0.479 4.829 4.350 -0.000 0.000 0.272 33 T C -0.329 174.360 174.700 -0.017 0.000 1.046 33 T CA -0.650 61.454 62.100 0.006 0.000 0.983 33 T CB 1.372 70.254 68.868 0.023 0.000 1.721 33 T HN 0.561 nan 8.240 nan 0.000 0.594 34 D N -0.548 119.851 120.400 -0.002 0.000 2.616 34 D HA 0.417 5.057 4.640 -0.000 0.000 0.260 34 D C -2.418 173.872 176.300 -0.016 0.000 1.158 34 D CA -2.363 51.637 54.000 0.000 0.000 1.085 34 D CB -0.000 40.814 40.800 0.024 0.000 1.222 34 D HN 0.212 nan 8.370 nan 0.000 0.626 35 P HA 0.101 nan 4.420 nan 0.000 0.239 35 P C -0.525 176.777 177.300 0.003 0.000 1.184 35 P CA 0.854 63.948 63.100 -0.010 0.000 0.760 35 P CB 0.161 31.859 31.700 -0.003 0.000 0.884 36 D N -2.164 118.244 120.400 0.013 0.000 2.599 36 D HA 0.215 4.855 4.640 -0.000 0.000 0.249 36 D C 1.415 177.741 176.300 0.043 0.000 1.313 36 D CA 0.045 54.061 54.000 0.027 0.000 0.815 36 D CB -0.141 40.674 40.800 0.026 0.000 1.077 36 D HN -0.023 nan 8.370 nan 0.000 0.492 37 G N 1.276 110.102 108.800 0.042 0.000 2.196 37 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.268 37 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.268 37 G C 0.302 175.254 174.900 0.086 0.000 0.975 37 G CA -0.167 44.984 45.100 0.086 0.000 0.648 37 G HN 0.316 nan 8.290 nan 0.000 0.538 38 N N 1.953 120.689 118.700 0.060 0.000 2.405 38 N HA 0.297 5.037 4.740 -0.000 0.000 0.260 38 N C -2.664 172.886 175.510 0.067 0.000 1.152 38 N CA -1.037 52.050 53.050 0.062 0.000 0.948 38 N CB 0.881 39.399 38.487 0.052 0.000 1.111 38 N HN 0.075 nan 8.380 nan 0.000 0.485 39 P HA -0.106 nan 4.420 nan 0.000 0.255 39 P C 0.618 177.962 177.300 0.074 0.000 1.151 39 P CA 0.291 63.456 63.100 0.108 0.000 0.767 39 P CB 0.448 32.232 31.700 0.140 0.000 0.736 40 I N 1.432 122.020 120.570 0.030 0.000 2.685 40 I HA 0.095 4.265 4.170 -0.000 0.000 0.251 40 I C 0.795 176.798 176.117 -0.190 0.000 1.102 40 I CA 1.491 62.753 61.300 -0.063 0.000 1.442 40 I CB -0.689 37.274 38.000 -0.062 0.000 1.194 40 I HN 0.226 nan 8.210 nan 0.000 0.448 41 T N 2.180 116.650 114.554 -0.139 0.000 3.047 41 T HA 0.385 4.735 4.350 -0.000 0.000 0.340 41 T C -1.509 173.140 174.700 -0.085 0.000 1.421 41 T CA -0.653 61.298 62.100 -0.248 0.000 1.090 41 T CB 2.223 70.860 68.868 -0.386 0.000 1.292 41 T HN 0.316 nan 8.240 nan 0.000 0.480 42 W N 0.557 121.817 121.300 -0.065 0.000 2.992 42 W HA 0.874 5.534 4.660 -0.000 0.000 0.342 42 W C -0.977 175.522 176.519 -0.032 0.000 1.176 42 W CA -1.117 56.210 57.345 -0.032 0.000 1.118 42 W CB 1.262 30.715 29.460 -0.011 0.000 1.457 42 W HN 0.769 nan 8.180 nan 0.000 0.573 43 S N 0.465 116.414 115.700 0.414 0.000 2.588 43 S HA 0.715 5.185 4.470 -0.000 0.000 0.269 43 S C -0.866 173.927 174.600 0.321 0.000 1.157 43 S CA 0.123 58.492 58.200 0.281 0.000 0.824 43 S CB 1.402 64.614 63.200 0.020 0.000 1.126 43 S HN 1.014 nan 8.310 nan 0.000 0.464 44 S N 0.925 116.772 115.700 0.244 0.000 2.929 44 S HA 0.665 5.135 4.470 -0.000 0.000 0.311 44 S C 1.071 175.735 174.600 0.106 0.000 1.213 44 S CA -0.092 58.211 58.200 0.172 0.000 0.908 44 S CB 0.487 63.802 63.200 0.191 0.000 1.287 44 S HN 1.224 nan 8.310 nan 0.000 0.594 45 G N 0.397 109.257 108.800 0.101 0.000 2.395 45 G HA2 0.226 4.186 3.960 -0.000 0.000 0.214 45 G HA3 0.226 4.186 3.960 -0.000 0.000 0.214 45 G C 1.381 176.346 174.900 0.108 0.000 1.177 45 G CA 0.702 45.858 45.100 0.093 0.000 0.794 45 G HN 1.203 nan 8.290 nan 0.000 0.532 46 G N 0.546 109.420 108.800 0.123 0.000 2.462 46 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.220 46 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.220 46 G C 1.707 176.674 174.900 0.111 0.000 1.121 46 G CA 1.076 46.248 45.100 0.120 0.000 0.758 46 G HN 0.313 nan 8.290 nan 0.000 0.559 47 V N 1.361 121.349 119.914 0.124 0.000 2.469 47 V HA -0.092 4.028 4.120 -0.000 0.000 0.251 47 V C 1.434 177.530 176.094 0.003 0.000 1.064 47 V CA 0.889 63.237 62.300 0.080 0.000 1.066 47 V CB -0.526 31.343 31.823 0.076 0.000 0.667 47 V HN 0.276 nan 8.190 nan 0.000 0.461 48 I N -0.580 119.981 120.570 -0.014 0.000 3.076 48 I HA 0.427 4.597 4.170 -0.000 0.000 0.313 48 I C 1.531 177.645 176.117 -0.004 0.000 1.053 48 I CA -0.312 60.941 61.300 -0.079 0.000 1.048 48 I CB 0.183 38.046 38.000 -0.229 0.000 1.264 48 I HN 0.109 nan 8.210 nan 0.000 0.498 49 G N 1.660 110.454 108.800 -0.011 0.000 3.286 49 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.213 49 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.213 49 G C -0.085 175.071 174.900 0.427 0.000 1.274 49 G CA 0.242 45.424 45.100 0.137 0.000 1.218 49 G HN 0.509 nan 8.290 nan 0.000 0.504 50 Y N -0.280 120.030 120.300 0.017 0.000 2.376 50 Y HA 0.437 4.986 4.550 -0.000 0.000 0.340 50 Y C 0.618 176.537 175.900 0.032 0.000 0.965 50 Y CA -1.340 56.776 58.100 0.026 0.000 1.078 50 Y CB 2.066 40.538 38.460 0.020 0.000 1.193 50 Y HN 0.212 nan 8.280 nan 0.000 0.452 51 K N 0.825 121.296 120.400 0.118 0.000 2.137 51 K HA 0.852 5.172 4.320 -0.000 0.000 0.251 51 K C 0.578 177.197 176.600 0.032 0.000 1.048 51 K CA -0.406 55.926 56.287 0.073 0.000 0.873 51 K CB 1.066 33.600 32.500 0.057 0.000 1.442 51 K HN 0.655 nan 8.250 nan 0.000 0.467 52 G N 0.937 109.756 108.800 0.032 0.000 2.684 52 G HA2 -0.467 3.493 3.960 -0.000 0.000 0.332 52 G HA3 -0.467 3.493 3.960 -0.000 0.000 0.332 52 G C 1.127 176.041 174.900 0.024 0.000 1.306 52 G CA 2.156 47.269 45.100 0.022 0.000 1.002 52 G HN 1.109 nan 8.290 nan 0.000 0.545 53 S N -0.017 115.688 115.700 0.009 0.000 2.356 53 S HA -0.121 4.349 4.470 -0.000 0.000 0.223 53 S C 2.217 176.825 174.600 0.013 0.000 1.032 53 S CA 1.860 60.069 58.200 0.014 0.000 1.005 53 S CB -0.366 62.835 63.200 0.001 0.000 0.867 53 S HN 0.720 nan 8.310 nan 0.000 0.449 54 R N 1.436 121.921 120.500 -0.025 0.000 2.117 54 R HA 0.003 4.343 4.340 -0.000 0.000 0.243 54 R C 2.380 178.724 176.300 0.073 0.000 1.143 54 R CA 1.423 57.501 56.100 -0.036 0.000 0.968 54 R CB -0.279 29.871 30.300 -0.251 0.000 0.863 54 R HN 0.435 nan 8.270 nan 0.000 0.444 55 K N -0.940 119.513 120.400 0.089 0.000 2.366 55 K HA -0.152 4.168 4.320 -0.000 0.000 0.202 55 K C 1.522 178.184 176.600 0.104 0.000 1.045 55 K CA 1.309 57.670 56.287 0.124 0.000 0.934 55 K CB -0.108 32.454 32.500 0.102 0.000 0.746 55 K HN 0.348 nan 8.250 nan 0.000 0.470 56 G N 0.317 109.166 108.800 0.082 0.000 3.189 56 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.225 56 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.225 56 G C 0.147 175.079 174.900 0.053 0.000 1.159 56 G CA -0.222 44.913 45.100 0.059 0.000 0.763 56 G HN 0.076 nan 8.290 nan 0.000 0.549 57 T N 3.054 117.665 114.554 0.094 0.000 2.884 57 T HA 0.222 4.572 4.350 -0.000 0.000 0.298 57 T C -0.866 173.906 174.700 0.120 0.000 0.998 57 T CA -0.935 61.235 62.100 0.116 0.000 1.124 57 T CB 2.286 71.266 68.868 0.188 0.000 0.931 57 T HN -0.015 nan 8.240 nan 0.000 0.531 58 P HA -0.224 nan 4.420 nan 0.000 0.215 58 P C 1.366 178.748 177.300 0.137 0.000 1.157 58 P CA 1.275 64.427 63.100 0.086 0.000 0.874 58 P CB -0.102 31.638 31.700 0.067 0.000 0.790 59 Y N 1.331 121.660 120.300 0.047 0.000 2.219 59 Y HA -0.272 4.278 4.550 -0.000 0.000 0.283 59 Y C 2.356 178.278 175.900 0.036 0.000 1.191 59 Y CA 1.373 59.502 58.100 0.049 0.000 1.199 59 Y CB -1.301 37.211 38.460 0.086 0.000 0.972 59 Y HN -0.013 nan 8.280 nan 0.000 0.527 60 A N 0.377 123.216 122.820 0.031 0.000 1.823 60 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 60 A C 2.552 180.087 177.584 -0.082 0.000 1.225 60 A CA 1.899 53.880 52.037 -0.092 0.000 0.604 60 A CB -1.703 17.361 19.000 0.106 0.000 0.878 60 A HN 0.632 nan 8.150 nan 0.000 0.450 61 A N -0.611 122.209 122.820 -0.000 0.000 1.969 61 A HA -0.376 3.944 4.320 -0.000 0.000 0.223 61 A C 2.202 179.773 177.584 -0.021 0.000 1.218 61 A CA 2.608 54.646 52.037 0.002 0.000 0.667 61 A CB -0.882 18.127 19.000 0.014 0.000 0.826 61 A HN 0.759 nan 8.150 nan 0.000 0.472 62 Q N -0.504 119.279 119.800 -0.028 0.000 1.917 62 Q HA -0.101 4.239 4.340 -0.000 0.000 0.205 62 Q C 1.877 177.819 176.000 -0.096 0.000 0.988 62 Q CA 1.599 57.381 55.803 -0.034 0.000 0.851 62 Q CB -0.331 28.415 28.738 0.014 0.000 0.916 62 Q HN 0.637 nan 8.270 nan 0.000 0.424 63 L N 0.616 121.711 121.223 -0.213 0.000 2.563 63 L HA -0.234 4.106 4.340 -0.000 0.000 0.230 63 L C 2.130 178.890 176.870 -0.185 0.000 1.162 63 L CA 0.685 55.361 54.840 -0.272 0.000 0.812 63 L CB -0.601 41.140 42.059 -0.531 0.000 0.935 63 L HN 0.386 nan 8.230 nan 0.000 0.451 64 A N -0.103 122.644 122.820 -0.122 0.000 1.884 64 A HA 0.154 4.474 4.320 -0.000 0.000 0.212 64 A C 2.545 180.104 177.584 -0.041 0.000 1.265 64 A CA 0.784 52.780 52.037 -0.069 0.000 0.626 64 A CB -0.691 18.296 19.000 -0.022 0.000 0.943 64 A HN 0.275 nan 8.150 nan 0.000 0.466 65 A N 0.173 122.979 122.820 -0.022 0.000 2.054 65 A HA -0.154 4.166 4.320 -0.000 0.000 0.223 65 A C 2.042 179.610 177.584 -0.026 0.000 1.169 65 A CA 1.746 53.778 52.037 -0.009 0.000 0.655 65 A CB -0.846 18.153 19.000 -0.002 0.000 0.812 65 A HN 0.514 nan 8.150 nan 0.000 0.462 66 L N -0.950 120.246 121.223 -0.045 0.000 1.925 66 L HA -0.185 4.155 4.340 -0.000 0.000 0.214 66 L C 2.506 179.340 176.870 -0.060 0.000 1.091 66 L CA 1.635 56.444 54.840 -0.051 0.000 0.768 66 L CB -1.115 40.904 42.059 -0.066 0.000 0.887 66 L HN 0.466 nan 8.230 nan 0.000 0.433 67 D N 0.372 120.725 120.400 -0.078 0.000 2.248 67 D HA -0.311 4.329 4.640 -0.000 0.000 0.191 67 D C 1.933 178.174 176.300 -0.098 0.000 1.013 67 D CA 1.992 55.936 54.000 -0.094 0.000 0.883 67 D CB 0.227 40.960 40.800 -0.111 0.000 0.915 67 D HN 0.381 nan 8.370 nan 0.000 0.448 68 A N 1.162 123.937 122.820 -0.075 0.000 1.863 68 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 68 A C 2.562 180.104 177.584 -0.071 0.000 1.233 68 A CA 3.499 55.498 52.037 -0.063 0.000 0.655 68 A CB -1.336 17.656 19.000 -0.013 0.000 0.839 68 A HN 0.434 nan 8.150 nan 0.000 0.454 69 A N -0.429 122.362 122.820 -0.048 0.000 1.872 69 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 69 A C 2.019 179.576 177.584 -0.045 0.000 1.187 69 A CA 2.467 54.479 52.037 -0.041 0.000 0.614 69 A CB -0.543 18.442 19.000 -0.026 0.000 0.826 69 A HN 0.645 nan 8.150 nan 0.000 0.442 70 K N 0.511 120.883 120.400 -0.046 0.000 2.117 70 K HA -0.269 4.051 4.320 -0.000 0.000 0.215 70 K C 1.747 178.320 176.600 -0.044 0.000 1.053 70 K CA 2.534 58.796 56.287 -0.042 0.000 0.935 70 K CB -0.371 32.098 32.500 -0.053 0.000 0.719 70 K HN 0.510 nan 8.250 nan 0.000 0.460 71 K N -0.381 119.973 120.400 -0.077 0.000 1.975 71 K HA 0.031 4.351 4.320 -0.000 0.000 0.210 71 K C 2.262 178.817 176.600 -0.075 0.000 1.041 71 K CA 1.068 57.296 56.287 -0.098 0.000 0.942 71 K CB -0.572 31.816 32.500 -0.187 0.000 0.729 71 K HN 0.269 nan 8.250 nan 0.000 0.439 72 A N 1.912 124.664 122.820 -0.114 0.000 2.001 72 A HA -0.298 4.021 4.320 -0.000 0.000 0.224 72 A C 2.163 179.762 177.584 0.025 0.000 1.203 72 A CA 2.152 54.143 52.037 -0.076 0.000 0.667 72 A CB -0.683 18.279 19.000 -0.063 0.000 0.823 72 A HN 0.251 nan 8.150 nan 0.000 0.473 73 M N -0.993 118.615 119.600 0.015 0.000 2.065 73 M HA -0.179 4.301 4.480 -0.000 0.000 0.259 73 M C 2.542 178.882 176.300 0.067 0.000 1.071 73 M CA 1.854 57.173 55.300 0.031 0.000 1.109 73 M CB -1.601 31.004 32.600 0.009 0.000 1.313 73 M HN 0.511 nan 8.290 nan 0.000 0.408 74 A N -1.250 121.617 122.820 0.078 0.000 2.194 74 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 74 A C 1.274 178.957 177.584 0.166 0.000 1.162 74 A CA 1.242 53.339 52.037 0.101 0.000 0.674 74 A CB -0.981 18.080 19.000 0.103 0.000 0.789 74 A HN 0.537 nan 8.150 nan 0.000 0.470 75 Y N 0.112 120.394 120.300 -0.029 0.000 2.645 75 Y HA 0.384 4.934 4.550 -0.000 0.000 0.307 75 Y C 1.363 177.251 175.900 -0.021 0.000 1.151 75 Y CA -0.503 57.581 58.100 -0.025 0.000 1.291 75 Y CB -0.463 37.980 38.460 -0.027 0.000 1.135 75 Y HN 0.408 nan 8.280 nan 0.000 0.523 76 G N 1.832 110.673 108.800 0.069 0.000 2.438 76 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.272 76 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.272 76 G C -0.557 174.370 174.900 0.045 0.000 0.991 76 G CA 0.094 45.212 45.100 0.030 0.000 1.348 76 G HN 0.219 nan 8.290 nan 0.000 0.483 77 M N 0.869 120.492 119.600 0.038 0.000 2.464 77 M HA 0.682 5.162 4.480 -0.000 0.000 0.308 77 M C 0.442 176.749 176.300 0.012 0.000 1.127 77 M CA -0.743 54.574 55.300 0.027 0.000 0.913 77 M CB 1.799 34.415 32.600 0.027 0.000 1.689 77 M HN 0.334 nan 8.290 nan 0.000 0.445 78 Q N 0.879 120.683 119.800 0.005 0.000 2.013 78 Q HA 0.355 4.695 4.340 -0.000 0.000 0.158 78 Q C -0.092 175.906 176.000 -0.004 0.000 0.517 78 Q CA 0.336 56.139 55.803 0.001 0.000 0.753 78 Q CB -0.298 28.440 28.738 0.000 0.000 1.005 78 Q HN 0.790 nan 8.270 nan 0.000 0.393 79 S N 1.588 117.284 115.700 -0.006 0.000 2.601 79 S HA 0.534 5.004 4.470 -0.000 0.000 0.271 79 S C 0.133 174.723 174.600 -0.016 0.000 1.305 79 S CA -0.423 57.771 58.200 -0.010 0.000 1.022 79 S CB 1.370 64.564 63.200 -0.009 0.000 0.940 79 S HN 0.304 nan 8.310 nan 0.000 0.525 80 V N -0.842 119.060 119.914 -0.021 0.000 2.559 80 V HA 0.481 4.601 4.120 -0.000 0.000 0.289 80 V C -1.557 174.512 176.094 -0.042 0.000 1.036 80 V CA -1.010 61.269 62.300 -0.035 0.000 0.887 80 V CB 0.790 32.595 31.823 -0.031 0.000 1.022 80 V HN 0.778 nan 8.190 nan 0.000 0.442 81 D N 3.651 124.014 120.400 -0.061 0.000 2.371 81 D HA 0.472 5.112 4.640 -0.000 0.000 0.256 81 D C -0.064 176.183 176.300 -0.088 0.000 1.193 81 D CA 0.358 54.320 54.000 -0.064 0.000 0.881 81 D CB 1.773 42.528 40.800 -0.075 0.000 1.143 81 D HN 0.551 nan 8.370 nan 0.000 0.473 82 V N 4.568 124.458 119.914 -0.040 0.000 2.384 82 V HA 0.426 4.546 4.120 -0.000 0.000 0.287 82 V C 0.102 176.221 176.094 0.041 0.000 1.020 82 V CA -0.629 61.661 62.300 -0.015 0.000 0.850 82 V CB 1.042 32.869 31.823 0.006 0.000 0.987 82 V HN 0.441 nan 8.190 nan 0.000 0.436 83 I N 5.892 126.530 120.570 0.114 0.000 2.499 83 I HA 0.589 4.759 4.170 -0.000 0.000 0.288 83 I C -0.438 175.847 176.117 0.280 0.000 1.048 83 I CA -0.910 60.528 61.300 0.230 0.000 1.062 83 I CB 2.247 40.478 38.000 0.385 0.000 1.238 83 I HN 0.502 nan 8.210 nan 0.000 0.426 84 V N 3.621 123.628 119.914 0.155 0.000 2.919 84 V HA 0.753 4.873 4.120 -0.000 0.000 0.316 84 V C -0.575 175.559 176.094 0.066 0.000 1.077 84 V CA -0.638 61.728 62.300 0.110 0.000 0.977 84 V CB 2.121 33.982 31.823 0.064 0.000 1.039 84 V HN 0.803 nan 8.190 nan 0.000 0.441 85 R N 1.587 122.111 120.500 0.039 0.000 2.740 85 R HA 0.815 5.155 4.340 -0.000 0.000 0.273 85 R C 0.180 176.447 176.300 -0.055 0.000 0.998 85 R CA -0.183 55.925 56.100 0.012 0.000 0.900 85 R CB 1.989 32.312 30.300 0.040 0.000 1.223 85 R HN 1.767 nan 8.270 nan 0.000 0.466 86 G N 0.510 109.280 108.800 -0.049 0.000 2.545 86 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 86 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 86 G C -0.891 173.969 174.900 -0.067 0.000 1.314 86 G CA -0.308 44.743 45.100 -0.082 0.000 0.906 86 G HN 0.665 nan 8.290 nan 0.000 0.563 87 T N -0.761 113.734 114.554 -0.099 0.000 2.840 87 T HA 0.871 5.220 4.350 -0.000 0.000 0.317 87 T C 0.224 174.756 174.700 -0.279 0.000 1.401 87 T CA 0.615 62.627 62.100 -0.147 0.000 1.028 87 T CB 1.670 70.466 68.868 -0.119 0.000 1.317 87 T HN 2.525 nan 8.240 nan 0.000 0.495 88 G N -0.501 108.129 108.800 -0.283 0.000 2.322 88 G HA2 0.602 4.562 3.960 -0.000 0.000 0.295 88 G HA3 0.602 4.562 3.960 -0.000 0.000 0.295 88 G C 0.437 175.218 174.900 -0.197 0.000 1.369 88 G CA 0.181 45.089 45.100 -0.319 0.000 0.821 88 G HN 0.858 nan 8.290 nan 0.000 0.536 89 A N -0.673 122.056 122.820 -0.152 0.000 1.854 89 A HA 0.353 4.673 4.320 -0.000 0.000 0.214 89 A C 2.382 179.941 177.584 -0.042 0.000 1.192 89 A CA 2.626 54.616 52.037 -0.079 0.000 0.611 89 A CB -0.905 18.070 19.000 -0.042 0.000 0.832 89 A HN 1.921 nan 8.150 nan 0.000 0.442 90 G N -1.331 107.453 108.800 -0.027 0.000 3.124 90 G HA2 0.029 3.989 3.960 -0.000 0.000 0.212 90 G HA3 0.029 3.989 3.960 -0.000 0.000 0.212 90 G C 1.356 176.244 174.900 -0.020 0.000 1.181 90 G CA 0.285 45.383 45.100 -0.004 0.000 0.803 90 G HN 0.256 nan 8.290 nan 0.000 0.529 91 R N 1.120 121.590 120.500 -0.049 0.000 2.115 91 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 91 R C 2.169 178.454 176.300 -0.026 0.000 1.133 91 R CA 2.062 58.131 56.100 -0.053 0.000 0.935 91 R CB -0.487 29.763 30.300 -0.084 0.000 0.853 91 R HN 0.449 nan 8.270 nan 0.000 0.433 92 E N -0.298 119.889 120.200 -0.023 0.000 2.122 92 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 92 E C 1.942 178.543 176.600 0.001 0.000 0.977 92 E CA 0.654 57.048 56.400 -0.009 0.000 0.820 92 E CB 0.040 29.733 29.700 -0.011 0.000 0.770 92 E HN 0.200 nan 8.360 nan 0.000 0.462 93 Q N 0.077 119.880 119.800 0.004 0.000 2.135 93 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 93 Q C 2.130 178.138 176.000 0.013 0.000 0.981 93 Q CA 1.516 57.327 55.803 0.014 0.000 0.856 93 Q CB -0.617 28.137 28.738 0.026 0.000 0.902 93 Q HN 0.392 nan 8.270 nan 0.000 0.425 94 A N 0.708 123.534 122.820 0.010 0.000 2.076 94 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 94 A C 1.909 179.501 177.584 0.014 0.000 1.160 94 A CA 1.016 53.060 52.037 0.012 0.000 0.653 94 A CB -0.363 18.647 19.000 0.018 0.000 0.801 94 A HN 0.246 nan 8.150 nan 0.000 0.455 95 I N -0.639 119.938 120.570 0.013 0.000 2.235 95 I HA -0.103 4.067 4.170 -0.000 0.000 0.241 95 I C 2.444 178.567 176.117 0.010 0.000 1.085 95 I CA 1.185 62.492 61.300 0.013 0.000 1.378 95 I CB -1.539 36.468 38.000 0.011 0.000 1.076 95 I HN 0.308 nan 8.210 nan 0.000 0.415 96 R N 0.845 121.351 120.500 0.010 0.000 2.096 96 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 96 R C 2.289 178.594 176.300 0.008 0.000 1.127 96 R CA 1.364 57.470 56.100 0.009 0.000 0.968 96 R CB -0.323 29.985 30.300 0.012 0.000 0.861 96 R HN 0.368 nan 8.270 nan 0.000 0.440 97 A N 0.876 123.701 122.820 0.008 0.000 2.076 97 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 97 A C 1.871 179.454 177.584 -0.002 0.000 1.160 97 A CA 1.056 53.095 52.037 0.002 0.000 0.653 97 A CB -0.338 18.659 19.000 -0.005 0.000 0.801 97 A HN 0.213 nan 8.150 nan 0.000 0.455 98 L N -0.644 120.579 121.223 0.001 0.000 2.591 98 L HA -0.039 4.301 4.340 -0.000 0.000 0.228 98 L C 2.096 178.966 176.870 -0.001 0.000 1.133 98 L CA 0.024 54.863 54.840 -0.001 0.000 0.880 98 L CB -0.247 41.813 42.059 0.002 0.000 1.033 98 L HN 0.403 nan 8.230 nan 0.000 0.450 99 Q N 0.758 120.558 119.800 0.001 0.000 1.994 99 Q HA 0.093 4.433 4.340 -0.000 0.000 0.197 99 Q C 2.041 178.042 176.000 0.001 0.000 0.981 99 Q CA 1.201 57.005 55.803 0.002 0.000 0.838 99 Q CB -0.606 28.134 28.738 0.004 0.000 0.904 99 Q HN 0.293 nan 8.270 nan 0.000 0.460 100 A N 1.781 124.602 122.820 0.002 0.000 2.215 100 A HA -0.011 4.309 4.320 -0.000 0.000 0.208 100 A C 1.572 179.155 177.584 -0.002 0.000 1.296 100 A CA 1.030 53.068 52.037 0.002 0.000 0.918 100 A CB -0.734 18.269 19.000 0.005 0.000 0.806 100 A HN 0.391 nan 8.150 nan 0.000 0.490 101 S N -3.055 112.643 115.700 -0.004 0.000 2.511 101 S HA 0.449 4.919 4.470 -0.000 0.000 0.214 101 S C 1.429 176.025 174.600 -0.007 0.000 0.997 101 S CA 0.899 59.095 58.200 -0.008 0.000 0.908 101 S CB 0.127 63.321 63.200 -0.010 0.000 0.803 101 S HN 1.723 nan 8.310 nan 0.000 0.504 102 G N 2.302 111.099 108.800 -0.004 0.000 4.686 102 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.235 102 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.235 102 G C -0.116 174.781 174.900 -0.004 0.000 1.589 102 G CA -0.429 44.669 45.100 -0.004 0.000 1.172 102 G HN 0.497 nan 8.290 nan 0.000 0.660 103 L N 2.101 123.321 121.223 -0.005 0.000 3.595 103 L HA -0.122 4.218 4.340 -0.000 0.000 0.425 103 L C 1.217 178.084 176.870 -0.005 0.000 1.139 103 L CA 1.297 56.133 54.840 -0.006 0.000 0.733 103 L CB -0.400 41.654 42.059 -0.009 0.000 1.061 103 L HN 0.770 nan 8.230 nan 0.000 0.766 104 Q N 3.848 123.645 119.800 -0.005 0.000 2.962 104 Q HA 0.100 4.440 4.340 -0.000 0.000 0.251 104 Q C 0.019 176.015 176.000 -0.006 0.000 1.380 104 Q CA -0.354 55.446 55.803 -0.005 0.000 0.926 104 Q CB -0.041 28.695 28.738 -0.004 0.000 1.704 104 Q HN 0.566 nan 8.270 nan 0.000 0.563 105 V N 1.786 121.697 119.914 -0.005 0.000 2.726 105 V HA -0.156 3.964 4.120 -0.000 0.000 0.251 105 V C 1.124 177.216 176.094 -0.004 0.000 0.966 105 V CA 0.489 62.786 62.300 -0.005 0.000 1.185 105 V CB -0.825 30.997 31.823 -0.002 0.000 1.006 105 V HN 0.514 nan 8.190 nan 0.000 0.473 106 K N 3.849 124.245 120.400 -0.007 0.000 2.028 106 K HA 0.058 4.378 4.320 -0.000 0.000 0.211 106 K C 1.207 177.806 176.600 -0.002 0.000 1.034 106 K CA 0.951 57.235 56.287 -0.006 0.000 0.999 106 K CB -0.165 32.329 32.500 -0.010 0.000 1.060 106 K HN 0.870 nan 8.250 nan 0.000 0.451 107 S N 1.285 116.983 115.700 -0.003 0.000 2.455 107 S HA 0.251 4.721 4.470 -0.000 0.000 0.278 107 S C -0.267 174.339 174.600 0.010 0.000 1.216 107 S CA -0.516 57.687 58.200 0.004 0.000 1.055 107 S CB 0.208 63.410 63.200 0.005 0.000 0.939 107 S HN 0.218 nan 8.310 nan 0.000 0.494 108 I N 4.349 124.928 120.570 0.015 0.000 2.371 108 I HA 0.407 4.577 4.170 -0.000 0.000 0.282 108 I C -0.598 175.536 176.117 0.029 0.000 1.031 108 I CA -0.254 61.059 61.300 0.021 0.000 1.180 108 I CB 1.212 39.222 38.000 0.016 0.000 1.336 108 I HN 0.538 nan 8.210 nan 0.000 0.467 109 V N 4.629 124.568 119.914 0.043 0.000 2.760 109 V HA 0.373 4.493 4.120 -0.000 0.000 0.309 109 V C -0.773 175.358 176.094 0.061 0.000 1.077 109 V CA -0.849 61.480 62.300 0.048 0.000 0.910 109 V CB 2.505 34.359 31.823 0.052 0.000 1.008 109 V HN 0.580 nan 8.190 nan 0.000 0.424 110 D N 2.261 122.689 120.400 0.046 0.000 2.249 110 D HA 0.374 5.014 4.640 -0.000 0.000 0.246 110 D C -0.428 175.898 176.300 0.044 0.000 1.114 110 D CA -0.008 54.018 54.000 0.044 0.000 0.854 110 D CB 1.406 42.221 40.800 0.026 0.000 1.132 110 D HN 0.574 nan 8.370 nan 0.000 0.461 111 D N 2.955 123.383 120.400 0.047 0.000 2.980 111 D HA 0.118 4.758 4.640 -0.000 0.000 0.333 111 D C -0.786 175.528 176.300 0.023 0.000 1.356 111 D CA -0.413 53.609 54.000 0.036 0.000 0.847 111 D CB 0.024 40.848 40.800 0.039 0.000 1.122 111 D HN 0.210 nan 8.370 nan 0.000 0.475 112 T N 3.373 117.941 114.554 0.024 0.000 2.769 112 T HA 0.252 4.602 4.350 -0.000 0.000 0.293 112 T C -1.984 172.735 174.700 0.031 0.000 0.931 112 T CA -0.843 61.271 62.100 0.023 0.000 1.139 112 T CB 1.136 70.013 68.868 0.016 0.000 0.881 112 T HN 0.260 nan 8.240 nan 0.000 0.532 113 P HA 0.413 nan 4.420 nan 0.000 0.271 113 P C -0.978 176.356 177.300 0.058 0.000 1.218 113 P CA -0.419 62.709 63.100 0.048 0.000 0.780 113 P CB 1.093 32.819 31.700 0.044 0.000 0.901 114 V N 3.727 123.683 119.914 0.071 0.000 2.817 114 V HA 0.342 4.462 4.120 -0.000 0.000 0.303 114 V C -2.177 173.994 176.094 0.129 0.000 1.151 114 V CA -1.521 60.822 62.300 0.071 0.000 0.929 114 V CB 1.914 33.754 31.823 0.027 0.000 1.030 114 V HN 0.658 nan 8.190 nan 0.000 0.427 115 P HA 0.406 nan 4.420 nan 0.000 0.312 115 P C -0.738 176.800 177.300 0.398 0.000 1.307 115 P CA 0.182 63.435 63.100 0.256 0.000 0.738 115 P CB 0.651 32.431 31.700 0.134 0.000 1.422 116 H N -2.112 116.965 119.070 0.012 0.000 2.637 116 H HA 0.298 4.854 4.556 -0.000 0.000 0.245 116 H C -0.269 175.065 175.328 0.010 0.000 1.190 116 H CA -0.463 55.591 56.048 0.011 0.000 0.934 116 H CB -1.164 28.603 29.762 0.008 0.000 1.950 116 H HN 0.507 nan 8.280 nan 0.000 0.614 117 N N 0.135 118.902 118.700 0.110 0.000 2.825 117 N HA -0.149 4.590 4.740 -0.000 0.000 0.253 117 N C 0.584 176.132 175.510 0.065 0.000 1.097 117 N CA 0.322 53.412 53.050 0.067 0.000 0.673 117 N CB -0.899 37.617 38.487 0.050 0.000 0.923 117 N HN 0.631 nan 8.380 nan 0.000 0.561 118 G N -0.292 108.545 108.800 0.062 0.000 2.692 118 G HA2 0.177 4.137 3.960 -0.000 0.000 0.209 118 G HA3 0.177 4.137 3.960 -0.000 0.000 0.209 118 G C 0.179 175.092 174.900 0.021 0.000 1.166 118 G CA 0.689 45.811 45.100 0.037 0.000 0.844 118 G HN 0.457 nan 8.290 nan 0.000 0.596 119 C N 1.729 121.041 119.300 0.021 0.000 2.281 119 C HA 0.621 5.081 4.460 -0.000 0.000 0.323 119 C C 0.691 175.685 174.990 0.007 0.000 1.270 119 C CA -1.268 57.754 59.018 0.007 0.000 1.559 119 C CB 0.170 27.909 27.740 -0.002 0.000 2.239 119 C HN 0.599 nan 8.230 nan 0.000 0.488 120 R N 3.887 124.388 120.500 0.002 0.000 2.583 120 R HA 0.208 4.548 4.340 -0.000 0.000 0.274 120 R C -2.445 173.849 176.300 -0.011 0.000 0.998 120 R CA 0.070 56.172 56.100 0.003 0.000 1.081 120 R CB 0.135 30.433 30.300 -0.002 0.000 0.940 120 R HN 0.454 nan 8.270 nan 0.000 0.413 121 P HA 0.261 nan 4.420 nan 0.000 0.285 121 P C -1.059 176.205 177.300 -0.061 0.000 1.285 121 P CA -0.860 62.217 63.100 -0.038 0.000 0.854 121 P CB 0.777 32.497 31.700 0.034 0.000 1.180 122 K N 0.608 120.914 120.400 -0.157 0.000 2.402 122 K HA -0.081 4.239 4.320 -0.000 0.000 0.265 122 K C 1.448 178.027 176.600 -0.036 0.000 0.978 122 K CA 0.131 56.339 56.287 -0.131 0.000 0.913 122 K CB 0.300 32.657 32.500 -0.237 0.000 0.954 122 K HN 0.461 nan 8.250 nan 0.000 0.511 123 K N 2.507 122.899 120.400 -0.014 0.000 1.988 123 K HA -0.313 4.007 4.320 -0.000 0.000 0.221 123 K C 1.802 178.446 176.600 0.072 0.000 1.053 123 K CA 2.051 58.351 56.287 0.022 0.000 0.959 123 K CB -0.171 32.336 32.500 0.012 0.000 0.728 123 K HN 0.506 nan 8.250 nan 0.000 0.447 124 K N -0.454 120.003 120.400 0.094 0.000 2.008 124 K HA -0.258 4.062 4.320 -0.000 0.000 0.231 124 K C 2.121 178.879 176.600 0.264 0.000 1.031 124 K CA 2.813 59.207 56.287 0.177 0.000 0.995 124 K CB -0.438 32.220 32.500 0.264 0.000 0.747 124 K HN 0.153 nan 8.250 nan 0.000 0.447 125 F N 0.799 120.714 119.950 -0.058 0.000 2.014 125 F HA -0.144 4.383 4.527 -0.000 0.000 0.295 125 F C 2.598 178.377 175.800 -0.036 0.000 1.145 125 F CA 1.437 59.403 58.000 -0.056 0.000 1.178 125 F CB -1.352 37.616 39.000 -0.054 0.000 0.972 125 F HN 0.218 nan 8.300 nan 0.000 0.476 126 R N 1.494 122.112 120.500 0.197 0.000 2.208 126 R HA -0.286 4.054 4.340 -0.000 0.000 0.262 126 R C 2.182 178.519 176.300 0.062 0.000 1.166 126 R CA 1.878 58.033 56.100 0.091 0.000 0.987 126 R CB -0.759 29.569 30.300 0.047 0.000 0.887 126 R HN 0.153 nan 8.270 nan 0.000 0.459 127 K N 0.737 121.173 120.400 0.060 0.000 2.071 127 K HA -0.155 4.165 4.320 -0.000 0.000 0.217 127 K C 0.570 177.182 176.600 0.021 0.000 1.054 127 K CA 1.858 58.165 56.287 0.032 0.000 0.937 127 K CB -0.868 31.648 32.500 0.026 0.000 0.719 127 K HN 0.314 nan 8.250 nan 0.000 0.454 128 A N 2.119 124.951 122.820 0.020 0.000 3.076 128 A HA 0.081 4.401 4.320 -0.000 0.000 0.269 128 A C 0.533 178.127 177.584 0.016 0.000 1.916 128 A CA 0.471 52.512 52.037 0.008 0.000 1.492 128 A CB -0.642 18.354 19.000 -0.007 0.000 1.000 128 A HN 0.359 nan 8.150 nan 0.000 0.615 129 S N 0.000 115.709 115.700 0.014 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.209 58.200 0.014 0.000 1.107 129 S CB 0.000 63.207 63.200 0.012 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517