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 3pyn_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 0.000 176.697 176.600 0.162 0.000 0.988 11 K CA 0.000 56.406 56.287 0.198 0.000 0.838 11 K CB 0.000 32.561 32.500 0.101 0.000 1.064 12 R N 1.920 122.507 120.500 0.145 0.000 2.500 12 R HA 0.221 4.561 4.340 -0.000 0.000 0.275 12 R C -0.883 175.505 176.300 0.147 0.000 1.051 12 R CA -0.127 56.034 56.100 0.102 0.000 1.088 12 R CB 0.796 31.137 30.300 0.069 0.000 1.063 12 R HN -0.111 nan 8.270 nan 0.000 0.511 13 Q N 1.853 121.703 119.800 0.084 0.000 2.274 13 Q HA 0.321 4.661 4.340 -0.000 0.000 0.256 13 Q C -1.056 174.985 176.000 0.069 0.000 0.927 13 Q CA -0.423 55.434 55.803 0.090 0.000 0.939 13 Q CB 1.991 30.746 28.738 0.030 0.000 1.201 13 Q HN 0.452 nan 8.270 nan 0.000 0.426 14 V N -0.990 118.970 119.914 0.077 0.000 2.760 14 V HA 0.830 4.950 4.120 -0.000 0.000 0.309 14 V C 0.392 176.511 176.094 0.042 0.000 1.077 14 V CA -0.525 61.805 62.300 0.050 0.000 0.910 14 V CB 1.605 33.455 31.823 0.044 0.000 1.008 14 V HN 0.739 nan 8.190 nan 0.000 0.424 15 A N 2.687 125.524 122.820 0.029 0.000 1.898 15 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 15 A C 1.583 179.177 177.584 0.017 0.000 1.181 15 A CA 1.619 53.669 52.037 0.022 0.000 0.620 15 A CB -0.411 18.598 19.000 0.015 0.000 0.819 15 A HN 1.231 nan 8.150 nan 0.000 0.442 16 S N -0.389 115.320 115.700 0.014 0.000 2.481 16 S HA 0.505 4.975 4.470 -0.000 0.000 0.276 16 S C 0.317 174.922 174.600 0.007 0.000 1.247 16 S CA 0.043 58.247 58.200 0.007 0.000 1.053 16 S CB 0.285 63.489 63.200 0.006 0.000 0.925 16 S HN 0.731 nan 8.310 nan 0.000 0.491 17 G N 3.124 111.923 108.800 -0.003 0.000 3.176 17 G HA2 0.737 4.697 3.960 -0.000 0.000 0.272 17 G HA3 0.737 4.697 3.960 -0.000 0.000 0.272 17 G C -1.255 173.626 174.900 -0.031 0.000 1.349 17 G CA -0.909 44.187 45.100 -0.007 0.000 0.953 17 G HN 0.757 nan 8.290 nan 0.000 0.559 18 R N -1.243 119.230 120.500 -0.045 0.000 2.536 18 R HA 0.584 4.923 4.340 -0.000 0.000 0.269 18 R C -1.374 174.845 176.300 -0.134 0.000 1.113 18 R CA -0.473 55.558 56.100 -0.115 0.000 0.948 18 R CB 1.694 31.916 30.300 -0.129 0.000 1.237 18 R HN 0.897 nan 8.270 nan 0.000 0.441 19 A N 4.219 126.922 122.820 -0.195 0.000 2.287 19 A HA 0.539 4.859 4.320 -0.000 0.000 0.317 19 A C -1.589 175.862 177.584 -0.222 0.000 1.220 19 A CA -0.389 51.572 52.037 -0.127 0.000 0.835 19 A CB 0.477 19.440 19.000 -0.063 0.000 1.180 19 A HN 0.679 nan 8.150 nan 0.000 0.500 20 Y N 1.638 121.956 120.300 0.030 0.000 2.360 20 Y HA 0.577 5.127 4.550 -0.000 0.000 0.337 20 Y C -0.300 175.632 175.900 0.052 0.000 1.039 20 Y CA -0.404 57.717 58.100 0.036 0.000 1.109 20 Y CB 1.895 40.373 38.460 0.030 0.000 1.201 20 Y HN 0.519 nan 8.280 nan 0.000 0.458 21 I N 2.844 123.555 120.570 0.235 0.000 2.466 21 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 21 I C -0.939 175.285 176.117 0.178 0.000 1.026 21 I CA -0.652 60.743 61.300 0.158 0.000 1.078 21 I CB 1.496 39.544 38.000 0.080 0.000 1.249 21 I HN 0.525 nan 8.210 nan 0.000 0.429 22 H N 5.278 124.379 119.070 0.051 0.000 2.725 22 H HA 0.742 5.298 4.556 -0.000 0.000 0.283 22 H C -0.528 174.802 175.328 0.003 0.000 1.110 22 H CA -0.529 55.533 56.048 0.023 0.000 1.289 22 H CB 1.011 30.779 29.762 0.009 0.000 1.400 22 H HN 0.689 nan 8.280 nan 0.000 0.493 23 A N 4.228 126.928 122.820 -0.199 0.000 2.415 23 A HA 0.391 4.711 4.320 -0.000 0.000 0.309 23 A C 0.491 177.896 177.584 -0.297 0.000 1.356 23 A CA -0.102 51.820 52.037 -0.191 0.000 0.998 23 A CB 0.095 18.992 19.000 -0.171 0.000 1.145 23 A HN 0.650 nan 8.150 nan 0.000 0.545 24 S N 1.248 116.839 115.700 -0.182 0.000 2.414 24 S HA 0.581 5.051 4.470 -0.000 0.000 0.267 24 S C 0.587 175.027 174.600 -0.266 0.000 1.165 24 S CA 0.117 58.252 58.200 -0.107 0.000 1.028 24 S CB 0.214 63.484 63.200 0.117 0.000 1.154 24 S HN 0.598 nan 8.310 nan 0.000 0.472 25 Y N -0.261 120.062 120.300 0.038 0.000 2.585 25 Y HA 0.392 4.942 4.550 -0.000 0.000 0.272 25 Y C 1.606 177.525 175.900 0.032 0.000 1.119 25 Y CA -0.240 57.878 58.100 0.030 0.000 1.255 25 Y CB -0.324 38.155 38.460 0.033 0.000 1.284 25 Y HN 0.428 nan 8.280 nan 0.000 0.499 26 N N 0.325 119.154 118.700 0.215 0.000 2.336 26 N HA 0.100 4.840 4.740 -0.000 0.000 0.189 26 N C -0.376 175.196 175.510 0.104 0.000 1.113 26 N CA 0.271 53.401 53.050 0.134 0.000 0.858 26 N CB 0.238 38.800 38.487 0.124 0.000 0.970 26 N HN 0.242 nan 8.380 nan 0.000 0.471 27 N N -1.850 116.908 118.700 0.098 0.000 4.173 27 N HA 0.165 4.905 4.740 -0.000 0.000 0.218 27 N C -2.121 173.431 175.510 0.070 0.000 1.312 27 N CA -0.334 52.767 53.050 0.085 0.000 0.834 27 N CB 0.514 39.061 38.487 0.101 0.000 1.467 27 N HN -0.164 nan 8.380 nan 0.000 0.468 28 T N 1.135 115.732 114.554 0.072 0.000 2.971 28 T HA 0.689 5.039 4.350 -0.000 0.000 0.304 28 T C -0.921 173.840 174.700 0.103 0.000 1.038 28 T CA -0.358 61.783 62.100 0.068 0.000 1.007 28 T CB 0.553 69.434 68.868 0.022 0.000 1.055 28 T HN 0.590 nan 8.240 nan 0.000 0.451 29 I N 1.151 121.802 120.570 0.136 0.000 2.957 29 I HA 0.964 5.134 4.170 -0.000 0.000 0.310 29 I C -0.784 175.425 176.117 0.153 0.000 1.063 29 I CA -1.294 60.096 61.300 0.150 0.000 1.033 29 I CB 2.011 40.088 38.000 0.127 0.000 1.230 29 I HN 0.475 nan 8.210 nan 0.000 0.447 30 V N -0.013 120.000 119.914 0.165 0.000 3.012 30 V HA 0.859 4.979 4.120 -0.000 0.000 0.307 30 V C -0.649 175.563 176.094 0.197 0.000 1.166 30 V CA -0.304 62.092 62.300 0.160 0.000 0.974 30 V CB 1.127 33.018 31.823 0.113 0.000 1.040 30 V HN 1.130 nan 8.190 nan 0.000 0.428 31 T N 4.394 119.067 114.554 0.198 0.000 2.971 31 T HA 0.690 5.040 4.350 -0.000 0.000 0.304 31 T C -1.067 173.741 174.700 0.180 0.000 1.038 31 T CA -0.442 61.786 62.100 0.214 0.000 1.007 31 T CB 1.094 70.073 68.868 0.186 0.000 1.055 31 T HN 0.720 nan 8.240 nan 0.000 0.451 32 I N 3.953 124.594 120.570 0.120 0.000 2.428 32 I HA 0.555 4.725 4.170 -0.000 0.000 0.296 32 I C 0.774 176.929 176.117 0.063 0.000 0.985 32 I CA -0.463 60.876 61.300 0.064 0.000 1.260 32 I CB 1.217 39.224 38.000 0.011 0.000 1.389 32 I HN 0.721 nan 8.210 nan 0.000 0.484 33 T N 3.380 117.970 114.554 0.061 0.000 2.900 33 T HA 0.405 4.755 4.350 -0.000 0.000 0.303 33 T C -0.838 173.884 174.700 0.037 0.000 1.142 33 T CA -0.734 61.406 62.100 0.067 0.000 1.007 33 T CB 1.567 70.526 68.868 0.152 0.000 1.156 33 T HN 0.671 nan 8.240 nan 0.000 0.490 34 D N 2.914 123.334 120.400 0.033 0.000 2.363 34 D HA 0.244 4.884 4.640 -0.000 0.000 0.240 34 D C -1.762 174.557 176.300 0.032 0.000 1.236 34 D CA -1.732 52.285 54.000 0.028 0.000 0.927 34 D CB -0.172 40.645 40.800 0.029 0.000 1.150 34 D HN 0.250 nan 8.370 nan 0.000 0.458 35 P HA -0.096 nan 4.420 nan 0.000 0.223 35 P C 0.329 177.648 177.300 0.032 0.000 1.144 35 P CA 1.054 64.167 63.100 0.021 0.000 0.783 35 P CB 0.170 31.879 31.700 0.015 0.000 0.771 36 D N -1.263 119.158 120.400 0.035 0.000 2.084 36 D HA 0.017 4.657 4.640 -0.000 0.000 0.199 36 D C 1.876 178.205 176.300 0.049 0.000 0.981 36 D CA 2.005 56.026 54.000 0.035 0.000 0.841 36 D CB -0.691 40.126 40.800 0.029 0.000 0.997 36 D HN 0.244 nan 8.370 nan 0.000 0.454 37 G N -0.732 108.104 108.800 0.060 0.000 3.658 37 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.220 37 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.220 37 G C -0.448 174.487 174.900 0.059 0.000 0.917 37 G CA -0.587 44.562 45.100 0.081 0.000 0.865 37 G HN 0.260 nan 8.290 nan 0.000 0.652 38 N N 2.713 121.438 118.700 0.042 0.000 2.408 38 N HA 0.457 5.197 4.740 -0.000 0.000 0.257 38 N C -2.763 172.765 175.510 0.030 0.000 1.064 38 N CA -1.415 51.651 53.050 0.026 0.000 0.952 38 N CB 1.513 40.011 38.487 0.019 0.000 1.093 38 N HN 0.061 nan 8.380 nan 0.000 0.490 39 P HA -0.047 nan 4.420 nan 0.000 0.267 39 P C 0.187 177.488 177.300 0.002 0.000 1.201 39 P CA 0.109 63.233 63.100 0.041 0.000 0.775 39 P CB 0.797 32.526 31.700 0.048 0.000 0.854 40 I N -1.332 119.218 120.570 -0.034 0.000 4.033 40 I HA 0.190 4.360 4.170 -0.000 0.000 0.296 40 I C 0.549 176.526 176.117 -0.234 0.000 1.210 40 I CA 1.026 62.210 61.300 -0.193 0.000 1.341 40 I CB -0.350 37.494 38.000 -0.259 0.000 1.369 40 I HN 0.257 nan 8.210 nan 0.000 0.453 41 T N 2.493 116.990 114.554 -0.095 0.000 2.886 41 T HA 0.452 4.802 4.350 -0.000 0.000 0.330 41 T C -1.721 173.025 174.700 0.076 0.000 1.488 41 T CA -0.578 61.469 62.100 -0.089 0.000 1.054 41 T CB 2.535 71.285 68.868 -0.196 0.000 1.348 41 T HN 0.290 nan 8.240 nan 0.000 0.489 42 W N 0.312 121.585 121.300 -0.045 0.000 3.060 42 W HA 0.880 5.540 4.660 -0.000 0.000 0.346 42 W C -0.869 175.641 176.519 -0.015 0.000 1.194 42 W CA -1.094 56.238 57.345 -0.022 0.000 1.105 42 W CB 1.025 30.473 29.460 -0.021 0.000 1.487 42 W HN 0.828 nan 8.180 nan 0.000 0.592 43 S N 0.388 116.295 115.700 0.346 0.000 2.627 43 S HA 0.640 5.110 4.470 -0.000 0.000 0.268 43 S C -1.139 173.617 174.600 0.259 0.000 1.130 43 S CA 0.204 58.508 58.200 0.173 0.000 0.819 43 S CB 0.862 64.060 63.200 -0.004 0.000 1.100 43 S HN 1.332 nan 8.310 nan 0.000 0.465 44 S N 0.309 116.117 115.700 0.180 0.000 2.656 44 S HA 0.576 5.046 4.470 -0.000 0.000 0.265 44 S C 1.081 175.750 174.600 0.115 0.000 1.132 44 S CA -0.118 58.178 58.200 0.159 0.000 0.819 44 S CB 0.361 63.682 63.200 0.203 0.000 1.119 44 S HN 1.614 nan 8.310 nan 0.000 0.476 45 G N 0.455 109.329 108.800 0.124 0.000 2.442 45 G HA2 0.089 4.049 3.960 -0.000 0.000 0.219 45 G HA3 0.089 4.049 3.960 -0.000 0.000 0.219 45 G C 1.284 176.276 174.900 0.155 0.000 1.141 45 G CA 1.090 46.287 45.100 0.161 0.000 0.763 45 G HN 1.341 nan 8.290 nan 0.000 0.554 46 G N 0.167 109.048 108.800 0.135 0.000 2.421 46 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.217 46 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.217 46 G C 1.729 176.668 174.900 0.064 0.000 1.143 46 G CA 1.001 46.165 45.100 0.107 0.000 0.784 46 G HN 0.319 nan 8.290 nan 0.000 0.541 47 V N 1.672 121.634 119.914 0.081 0.000 2.407 47 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 47 V C 2.753 178.811 176.094 -0.060 0.000 1.055 47 V CA 1.078 63.386 62.300 0.014 0.000 1.049 47 V CB -0.334 31.485 31.823 -0.006 0.000 0.662 47 V HN 0.271 nan 8.190 nan 0.000 0.455 48 I N 0.368 120.895 120.570 -0.072 0.000 2.133 48 I HA 0.082 4.252 4.170 -0.000 0.000 0.238 48 I C 1.481 177.458 176.117 -0.234 0.000 1.074 48 I CA 1.948 63.154 61.300 -0.156 0.000 1.342 48 I CB -1.308 36.581 38.000 -0.185 0.000 1.053 48 I HN 0.510 nan 8.210 nan 0.000 0.404 49 G N -0.128 108.504 108.800 -0.281 0.000 2.618 49 G HA2 0.023 3.983 3.960 -0.000 0.000 0.234 49 G HA3 0.023 3.983 3.960 -0.000 0.000 0.234 49 G C -0.783 173.879 174.900 -0.397 0.000 2.826 49 G CA -0.655 44.272 45.100 -0.289 0.000 0.836 49 G HN 0.189 nan 8.290 nan 0.000 0.498 50 Y N -0.339 119.975 120.300 0.023 0.000 2.705 50 Y HA 0.746 5.296 4.550 -0.000 0.000 0.332 50 Y C 0.219 176.139 175.900 0.035 0.000 1.157 50 Y CA -1.290 56.828 58.100 0.030 0.000 1.091 50 Y CB 2.131 40.608 38.460 0.029 0.000 1.301 50 Y HN 0.033 nan 8.280 nan 0.000 0.488 51 K N 0.376 120.927 120.400 0.251 0.000 2.507 51 K HA 0.450 4.770 4.320 -0.000 0.000 0.251 51 K C 0.172 176.829 176.600 0.095 0.000 0.943 51 K CA -0.050 56.319 56.287 0.137 0.000 0.794 51 K CB 2.076 34.641 32.500 0.110 0.000 1.188 51 K HN 0.870 nan 8.250 nan 0.000 0.428 52 G N 1.998 110.847 108.800 0.082 0.000 2.793 52 G HA2 -0.476 3.484 3.960 -0.000 0.000 0.334 52 G HA3 -0.476 3.484 3.960 -0.000 0.000 0.334 52 G C 1.218 176.149 174.900 0.053 0.000 1.186 52 G CA 1.288 46.426 45.100 0.063 0.000 0.960 52 G HN 0.687 nan 8.290 nan 0.000 0.562 53 S N 0.914 116.634 115.700 0.032 0.000 2.371 53 S HA -0.030 4.440 4.470 -0.000 0.000 0.224 53 S C 2.180 176.763 174.600 -0.029 0.000 1.029 53 S CA 1.694 59.903 58.200 0.013 0.000 0.978 53 S CB -0.316 62.887 63.200 0.006 0.000 0.833 53 S HN 0.722 nan 8.310 nan 0.000 0.466 54 R N 2.055 122.514 120.500 -0.069 0.000 2.117 54 R HA -0.012 4.328 4.340 -0.000 0.000 0.243 54 R C 2.161 178.330 176.300 -0.218 0.000 1.143 54 R CA 1.283 57.234 56.100 -0.247 0.000 0.968 54 R CB -0.642 29.460 30.300 -0.330 0.000 0.863 54 R HN 0.542 nan 8.270 nan 0.000 0.444 55 K N 0.006 120.403 120.400 -0.005 0.000 2.097 55 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 55 K C 2.088 178.711 176.600 0.038 0.000 1.049 55 K CA 1.363 57.698 56.287 0.081 0.000 0.933 55 K CB -0.256 32.314 32.500 0.117 0.000 0.717 55 K HN 0.321 nan 8.250 nan 0.000 0.442 56 G N 1.094 109.905 108.800 0.019 0.000 2.679 56 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.212 56 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.212 56 G C 0.408 175.304 174.900 -0.007 0.000 1.137 56 G CA 0.164 45.275 45.100 0.018 0.000 0.787 56 G HN 0.164 nan 8.290 nan 0.000 0.534 57 T N 2.725 117.259 114.554 -0.034 0.000 2.928 57 T HA 0.182 4.532 4.350 -0.000 0.000 0.305 57 T C -0.883 173.823 174.700 0.010 0.000 1.035 57 T CA -0.695 61.389 62.100 -0.026 0.000 1.145 57 T CB 1.900 70.722 68.868 -0.077 0.000 0.963 57 T HN 0.032 nan 8.240 nan 0.000 0.545 58 P HA -0.159 nan 4.420 nan 0.000 0.217 58 P C 1.239 178.594 177.300 0.091 0.000 1.150 58 P CA 1.065 64.193 63.100 0.046 0.000 0.832 58 P CB -0.010 31.717 31.700 0.045 0.000 0.787 59 Y N 1.570 121.871 120.300 0.002 0.000 2.242 59 Y HA -0.044 4.506 4.550 -0.000 0.000 0.291 59 Y C 2.493 178.437 175.900 0.072 0.000 1.137 59 Y CA 1.308 59.425 58.100 0.028 0.000 1.181 59 Y CB -1.199 37.273 38.460 0.020 0.000 0.989 59 Y HN -0.071 nan 8.280 nan 0.000 0.527 60 A N 0.797 123.538 122.820 -0.130 0.000 1.902 60 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 60 A C 2.476 180.017 177.584 -0.072 0.000 1.181 60 A CA 2.026 54.010 52.037 -0.087 0.000 0.623 60 A CB -1.518 17.538 19.000 0.093 0.000 0.818 60 A HN 0.620 nan 8.150 nan 0.000 0.443 61 A N -0.587 122.218 122.820 -0.026 0.000 1.933 61 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 61 A C 2.215 179.786 177.584 -0.022 0.000 1.175 61 A CA 1.851 53.885 52.037 -0.006 0.000 0.628 61 A CB -0.626 18.379 19.000 0.008 0.000 0.814 61 A HN 0.717 nan 8.150 nan 0.000 0.444 62 Q N -0.094 119.686 119.800 -0.034 0.000 2.030 62 Q HA -0.197 4.142 4.340 -0.000 0.000 0.204 62 Q C 2.026 177.987 176.000 -0.065 0.000 0.986 62 Q CA 1.965 57.756 55.803 -0.020 0.000 0.843 62 Q CB -0.321 28.444 28.738 0.045 0.000 0.904 62 Q HN 0.658 nan 8.270 nan 0.000 0.420 63 L N 0.384 121.502 121.223 -0.176 0.000 2.046 63 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 63 L C 2.724 179.542 176.870 -0.087 0.000 1.077 63 L CA 1.078 55.819 54.840 -0.164 0.000 0.747 63 L CB -0.756 41.129 42.059 -0.289 0.000 0.896 63 L HN 0.356 nan 8.230 nan 0.000 0.432 64 A N 0.148 122.930 122.820 -0.063 0.000 1.902 64 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 64 A C 2.537 180.117 177.584 -0.008 0.000 1.181 64 A CA 1.755 53.779 52.037 -0.021 0.000 0.623 64 A CB -0.698 18.313 19.000 0.018 0.000 0.818 64 A HN 0.409 nan 8.150 nan 0.000 0.443 65 A N -0.397 122.421 122.820 -0.003 0.000 1.972 65 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 65 A C 2.148 179.731 177.584 -0.001 0.000 1.169 65 A CA 1.481 53.522 52.037 0.007 0.000 0.635 65 A CB -0.509 18.497 19.000 0.009 0.000 0.810 65 A HN 0.491 nan 8.150 nan 0.000 0.446 66 L N -0.946 120.270 121.223 -0.012 0.000 2.068 66 L HA -0.113 4.227 4.340 -0.000 0.000 0.204 66 L C 2.429 179.288 176.870 -0.019 0.000 1.076 66 L CA 1.432 56.265 54.840 -0.011 0.000 0.753 66 L CB -0.607 41.446 42.059 -0.011 0.000 0.910 66 L HN 0.362 nan 8.230 nan 0.000 0.439 67 D N 0.615 120.995 120.400 -0.033 0.000 2.144 67 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 67 D C 2.088 178.358 176.300 -0.049 0.000 0.984 67 D CA 1.441 55.412 54.000 -0.048 0.000 0.834 67 D CB 0.340 41.099 40.800 -0.069 0.000 0.955 67 D HN 0.262 nan 8.370 nan 0.000 0.465 68 A N 0.577 123.377 122.820 -0.033 0.000 1.969 68 A HA 0.056 4.376 4.320 -0.000 0.000 0.218 68 A C 2.340 179.915 177.584 -0.016 0.000 1.169 68 A CA 1.979 54.001 52.037 -0.025 0.000 0.635 68 A CB -0.531 18.477 19.000 0.013 0.000 0.810 68 A HN 0.305 nan 8.150 nan 0.000 0.445 69 A N -0.152 122.663 122.820 -0.008 0.000 1.898 69 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 69 A C 2.011 179.597 177.584 0.004 0.000 1.183 69 A CA 1.986 54.023 52.037 0.000 0.000 0.622 69 A CB -0.381 18.621 19.000 0.002 0.000 0.824 69 A HN 0.446 nan 8.150 nan 0.000 0.444 70 K N 0.622 121.019 120.400 -0.005 0.000 2.015 70 K HA -0.201 4.119 4.320 -0.000 0.000 0.216 70 K C 1.835 178.441 176.600 0.011 0.000 1.052 70 K CA 2.388 58.673 56.287 -0.002 0.000 0.937 70 K CB -0.288 32.202 32.500 -0.017 0.000 0.719 70 K HN 0.462 nan 8.250 nan 0.000 0.446 71 K N -0.436 119.966 120.400 0.003 0.000 2.155 71 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 71 K C 2.141 178.796 176.600 0.092 0.000 1.052 71 K CA 0.895 57.205 56.287 0.037 0.000 0.948 71 K CB -0.127 32.362 32.500 -0.018 0.000 0.728 71 K HN 0.261 nan 8.250 nan 0.000 0.448 72 A N 1.649 124.491 122.820 0.037 0.000 1.877 72 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 72 A C 2.128 179.772 177.584 0.100 0.000 1.186 72 A CA 1.507 53.569 52.037 0.043 0.000 0.620 72 A CB -0.493 18.513 19.000 0.010 0.000 0.822 72 A HN 0.179 nan 8.150 nan 0.000 0.443 73 M N -0.473 119.168 119.600 0.067 0.000 2.446 73 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 73 M C 2.314 178.655 176.300 0.068 0.000 1.066 73 M CA 0.933 56.268 55.300 0.058 0.000 1.087 73 M CB -0.323 32.295 32.600 0.031 0.000 1.406 73 M HN 0.523 nan 8.290 nan 0.000 0.459 74 A N -0.572 122.305 122.820 0.095 0.000 1.930 74 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 74 A C 1.263 178.862 177.584 0.024 0.000 1.175 74 A CA 1.187 53.257 52.037 0.054 0.000 0.627 74 A CB -0.769 18.267 19.000 0.061 0.000 0.815 74 A HN 0.495 nan 8.150 nan 0.000 0.443 75 Y N 0.441 120.736 120.300 -0.009 0.000 2.471 75 Y HA 0.339 4.889 4.550 -0.000 0.000 0.321 75 Y C 1.581 177.480 175.900 -0.002 0.000 1.195 75 Y CA -0.119 57.979 58.100 -0.004 0.000 1.272 75 Y CB -0.762 37.698 38.460 0.000 0.000 1.097 75 Y HN 0.421 nan 8.280 nan 0.000 0.507 76 G N 0.941 109.797 108.800 0.093 0.000 2.350 76 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.298 76 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.298 76 G C -0.061 174.877 174.900 0.064 0.000 1.037 76 G CA 0.045 45.179 45.100 0.056 0.000 1.074 76 G HN 0.244 nan 8.290 nan 0.000 0.511 77 M N -0.495 119.146 119.600 0.067 0.000 2.314 77 M HA 0.625 5.105 4.480 -0.000 0.000 0.342 77 M C 0.962 177.278 176.300 0.028 0.000 1.171 77 M CA 0.107 55.435 55.300 0.047 0.000 1.098 77 M CB 1.214 33.841 32.600 0.045 0.000 1.559 77 M HN 0.397 nan 8.290 nan 0.000 0.459 78 Q N 0.524 120.335 119.800 0.019 0.000 1.958 78 Q HA 0.212 4.552 4.340 -0.000 0.000 0.154 78 Q C -0.420 175.583 176.000 0.004 0.000 0.549 78 Q CA 0.168 55.978 55.803 0.011 0.000 0.824 78 Q CB 0.388 29.132 28.738 0.011 0.000 1.031 78 Q HN 0.771 nan 8.270 nan 0.000 0.312 79 S N 2.258 117.960 115.700 0.002 0.000 3.363 79 S HA 0.432 4.902 4.470 -0.000 0.000 0.267 79 S C 0.122 174.715 174.600 -0.011 0.000 1.288 79 S CA -0.730 57.467 58.200 -0.004 0.000 0.948 79 S CB -0.165 63.033 63.200 -0.004 0.000 1.397 79 S HN 0.238 nan 8.310 nan 0.000 0.493 80 V N -0.245 119.659 119.914 -0.016 0.000 2.546 80 V HA 0.499 4.619 4.120 -0.000 0.000 0.284 80 V C -0.605 175.460 176.094 -0.047 0.000 1.050 80 V CA -0.852 61.430 62.300 -0.031 0.000 0.981 80 V CB 0.682 32.487 31.823 -0.029 0.000 0.990 80 V HN 0.541 nan 8.190 nan 0.000 0.474 81 D N 4.185 124.543 120.400 -0.070 0.000 2.380 81 D HA 0.384 5.024 4.640 -0.000 0.000 0.230 81 D C 0.060 176.278 176.300 -0.137 0.000 1.154 81 D CA -0.090 53.858 54.000 -0.087 0.000 0.859 81 D CB 1.478 42.227 40.800 -0.085 0.000 1.045 81 D HN 0.478 nan 8.370 nan 0.000 0.495 82 V N 3.443 123.294 119.914 -0.105 0.000 2.637 82 V HA 0.251 4.371 4.120 -0.000 0.000 0.296 82 V C 0.654 176.664 176.094 -0.141 0.000 1.046 82 V CA -0.087 62.143 62.300 -0.117 0.000 1.066 82 V CB 0.601 32.388 31.823 -0.061 0.000 0.968 82 V HN 0.397 nan 8.190 nan 0.000 0.483 83 I N 5.383 125.842 120.570 -0.185 0.000 2.548 83 I HA 0.440 4.610 4.170 -0.000 0.000 0.287 83 I C -0.522 175.600 176.117 0.009 0.000 1.103 83 I CA -0.732 60.495 61.300 -0.121 0.000 1.049 83 I CB 2.090 39.945 38.000 -0.241 0.000 1.232 83 I HN 0.477 nan 8.210 nan 0.000 0.429 84 V N 3.257 123.197 119.914 0.044 0.000 2.881 84 V HA 0.765 4.885 4.120 -0.000 0.000 0.316 84 V C -0.429 175.711 176.094 0.077 0.000 1.070 84 V CA -0.631 61.708 62.300 0.065 0.000 0.976 84 V CB 2.091 33.927 31.823 0.022 0.000 1.038 84 V HN 0.816 nan 8.190 nan 0.000 0.446 85 R N 1.143 121.677 120.500 0.057 0.000 2.668 85 R HA 0.703 5.043 4.340 -0.000 0.000 0.272 85 R C -0.155 176.079 176.300 -0.111 0.000 1.019 85 R CA -0.260 55.852 56.100 0.020 0.000 0.894 85 R CB 2.040 32.401 30.300 0.102 0.000 1.228 85 R HN 1.890 nan 8.270 nan 0.000 0.460 86 G N 0.988 109.717 108.800 -0.119 0.000 2.981 86 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 86 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 86 G C -0.474 174.338 174.900 -0.147 0.000 1.068 86 G CA -0.674 44.321 45.100 -0.175 0.000 0.806 86 G HN 0.465 nan 8.290 nan 0.000 0.568 87 T N 3.005 117.495 114.554 -0.107 0.000 3.688 87 T HA 0.558 4.908 4.350 -0.000 0.000 0.307 87 T C 1.133 175.672 174.700 -0.269 0.000 1.382 87 T CA 0.583 62.617 62.100 -0.111 0.000 1.136 87 T CB 0.591 69.449 68.868 -0.016 0.000 1.207 87 T HN 1.214 nan 8.240 nan 0.000 0.854 88 G N 0.611 109.222 108.800 -0.314 0.000 2.491 88 G HA2 0.578 4.538 3.960 -0.000 0.000 0.327 88 G HA3 0.578 4.538 3.960 -0.000 0.000 0.327 88 G C 0.135 174.887 174.900 -0.247 0.000 1.189 88 G CA -1.077 43.754 45.100 -0.449 0.000 0.956 88 G HN 0.573 nan 8.290 nan 0.000 0.491 89 A N -0.259 122.430 122.820 -0.218 0.000 3.074 89 A HA 0.565 4.885 4.320 -0.000 0.000 0.251 89 A C 1.160 178.707 177.584 -0.062 0.000 1.695 89 A CA 0.459 52.438 52.037 -0.096 0.000 1.343 89 A CB -0.853 18.116 19.000 -0.051 0.000 1.078 89 A HN 1.802 nan 8.150 nan 0.000 0.644 90 G N -0.595 108.167 108.800 -0.063 0.000 4.496 90 G HA2 0.020 3.980 3.960 -0.000 0.000 0.211 90 G HA3 0.020 3.980 3.960 -0.000 0.000 0.211 90 G C 0.962 175.845 174.900 -0.029 0.000 0.831 90 G CA 0.332 45.413 45.100 -0.031 0.000 0.815 90 G HN 0.470 nan 8.290 nan 0.000 0.528 91 R N 1.312 121.785 120.500 -0.045 0.000 2.096 91 R HA -0.147 4.193 4.340 -0.000 0.000 0.229 91 R C 2.370 178.661 176.300 -0.015 0.000 1.134 91 R CA 2.702 58.781 56.100 -0.035 0.000 0.917 91 R CB -0.167 30.107 30.300 -0.044 0.000 0.832 91 R HN 0.280 nan 8.270 nan 0.000 0.430 92 E N 0.580 120.773 120.200 -0.011 0.000 2.153 92 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 92 E C 2.006 178.608 176.600 0.005 0.000 0.988 92 E CA 1.102 57.500 56.400 -0.003 0.000 0.811 92 E CB -0.495 29.204 29.700 -0.001 0.000 0.746 92 E HN 0.366 nan 8.360 nan 0.000 0.466 93 Q N 0.336 120.141 119.800 0.008 0.000 2.079 93 Q HA 0.029 4.369 4.340 -0.000 0.000 0.200 93 Q C 2.263 178.273 176.000 0.018 0.000 0.974 93 Q CA 1.815 57.630 55.803 0.020 0.000 0.840 93 Q CB -0.551 28.205 28.738 0.029 0.000 0.898 93 Q HN 0.444 nan 8.270 nan 0.000 0.430 94 A N 0.716 123.542 122.820 0.012 0.000 1.902 94 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 94 A C 2.166 179.756 177.584 0.011 0.000 1.181 94 A CA 1.282 53.326 52.037 0.013 0.000 0.623 94 A CB -0.682 18.327 19.000 0.016 0.000 0.818 94 A HN 0.351 nan 8.150 nan 0.000 0.443 95 I N -1.032 119.542 120.570 0.007 0.000 2.113 95 I HA -0.260 3.910 4.170 -0.000 0.000 0.238 95 I C 2.696 178.816 176.117 0.006 0.000 1.070 95 I CA 1.198 62.500 61.300 0.003 0.000 1.332 95 I CB -0.473 37.527 38.000 -0.000 0.000 1.044 95 I HN 0.204 nan 8.210 nan 0.000 0.402 96 R N 1.192 121.698 120.500 0.010 0.000 2.103 96 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 96 R C 2.321 178.631 176.300 0.016 0.000 1.142 96 R CA 1.725 57.832 56.100 0.013 0.000 0.960 96 R CB -1.177 29.134 30.300 0.018 0.000 0.858 96 R HN 0.447 nan 8.270 nan 0.000 0.439 97 A N 1.037 123.868 122.820 0.018 0.000 2.019 97 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 97 A C 2.378 179.970 177.584 0.013 0.000 1.164 97 A CA 1.025 53.074 52.037 0.019 0.000 0.644 97 A CB -0.442 18.568 19.000 0.018 0.000 0.805 97 A HN 0.198 nan 8.150 nan 0.000 0.449 98 L N -0.882 120.346 121.223 0.009 0.000 2.109 98 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 98 L C 2.827 179.699 176.870 0.004 0.000 1.086 98 L CA 0.877 55.720 54.840 0.004 0.000 0.760 98 L CB -0.560 41.499 42.059 -0.000 0.000 0.910 98 L HN 0.363 nan 8.230 nan 0.000 0.437 99 Q N 0.331 120.134 119.800 0.005 0.000 2.030 99 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 99 Q C 2.397 178.401 176.000 0.007 0.000 0.986 99 Q CA 1.950 57.756 55.803 0.005 0.000 0.843 99 Q CB -0.650 28.091 28.738 0.005 0.000 0.904 99 Q HN 0.507 nan 8.270 nan 0.000 0.420 100 A N 1.335 124.161 122.820 0.011 0.000 2.067 100 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 100 A C 2.346 179.938 177.584 0.012 0.000 1.158 100 A CA 1.590 53.635 52.037 0.013 0.000 0.661 100 A CB -0.484 18.527 19.000 0.018 0.000 0.801 100 A HN 0.477 nan 8.150 nan 0.000 0.452 101 S N -1.240 114.466 115.700 0.010 0.000 2.402 101 S HA 0.276 4.746 4.470 -0.000 0.000 0.229 101 S C 1.387 175.992 174.600 0.007 0.000 1.021 101 S CA 1.202 59.407 58.200 0.009 0.000 0.974 101 S CB -0.594 62.610 63.200 0.007 0.000 0.800 101 S HN 1.979 nan 8.310 nan 0.000 0.484 102 G N 0.893 109.697 108.800 0.006 0.000 2.392 102 G HA2 -0.047 3.912 3.960 -0.000 0.000 0.215 102 G HA3 -0.047 3.912 3.960 -0.000 0.000 0.215 102 G C -0.614 174.289 174.900 0.005 0.000 1.097 102 G CA -0.172 44.931 45.100 0.006 0.000 0.840 102 G HN 0.394 nan 8.290 nan 0.000 0.492 103 L N 0.359 121.584 121.223 0.003 0.000 2.404 103 L HA 0.439 4.779 4.340 -0.000 0.000 0.272 103 L C 0.629 177.498 176.870 -0.001 0.000 0.980 103 L CA -0.841 54.000 54.840 0.002 0.000 0.836 103 L CB 1.702 43.762 42.059 0.001 0.000 1.238 103 L HN 0.487 nan 8.230 nan 0.000 0.408 104 Q N 2.852 122.651 119.800 -0.002 0.000 2.371 104 Q HA 0.135 4.475 4.340 -0.000 0.000 0.254 104 Q C 0.058 176.053 176.000 -0.008 0.000 1.264 104 Q CA -0.283 55.518 55.803 -0.004 0.000 0.904 104 Q CB 0.423 29.160 28.738 -0.002 0.000 1.507 104 Q HN 0.526 nan 8.270 nan 0.000 0.495 105 V N 2.507 122.415 119.914 -0.010 0.000 2.416 105 V HA -0.039 4.081 4.120 -0.000 0.000 0.267 105 V C 1.234 177.318 176.094 -0.017 0.000 1.007 105 V CA 0.225 62.515 62.300 -0.016 0.000 1.102 105 V CB 0.520 32.333 31.823 -0.016 0.000 1.035 105 V HN 0.816 nan 8.190 nan 0.000 0.473 106 K N 3.862 124.250 120.400 -0.020 0.000 2.113 106 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 106 K C 0.768 177.357 176.600 -0.019 0.000 1.047 106 K CA 1.641 57.917 56.287 -0.018 0.000 0.928 106 K CB 0.076 32.564 32.500 -0.020 0.000 0.716 106 K HN 1.113 nan 8.250 nan 0.000 0.446 107 S N -1.510 114.175 115.700 -0.025 0.000 2.645 107 S HA 0.403 4.873 4.470 -0.000 0.000 0.268 107 S C -1.010 173.571 174.600 -0.031 0.000 1.110 107 S CA -1.208 56.978 58.200 -0.023 0.000 0.823 107 S CB 0.844 64.031 63.200 -0.021 0.000 1.091 107 S HN 0.094 nan 8.310 nan 0.000 0.466 108 I N 1.702 122.258 120.570 -0.024 0.000 2.418 108 I HA 0.621 4.791 4.170 -0.000 0.000 0.287 108 I C -0.881 175.225 176.117 -0.019 0.000 1.008 108 I CA -0.951 60.334 61.300 -0.025 0.000 1.104 108 I CB 1.827 39.817 38.000 -0.017 0.000 1.264 108 I HN 0.557 nan 8.210 nan 0.000 0.438 109 V N 3.569 123.469 119.914 -0.024 0.000 3.019 109 V HA 0.519 4.639 4.120 -0.000 0.000 0.317 109 V C -0.948 175.149 176.094 0.005 0.000 1.094 109 V CA -0.622 61.673 62.300 -0.009 0.000 1.000 109 V CB 2.534 34.351 31.823 -0.011 0.000 1.060 109 V HN 0.683 nan 8.190 nan 0.000 0.443 110 D N 0.750 121.160 120.400 0.018 0.000 2.620 110 D HA 0.388 5.028 4.640 -0.000 0.000 0.252 110 D C -0.918 175.407 176.300 0.041 0.000 1.207 110 D CA -0.207 53.809 54.000 0.028 0.000 0.884 110 D CB 1.740 42.551 40.800 0.018 0.000 1.262 110 D HN 0.566 nan 8.370 nan 0.000 0.552 111 D N 2.758 123.194 120.400 0.061 0.000 2.891 111 D HA 0.122 4.762 4.640 -0.000 0.000 0.312 111 D C -0.556 175.777 176.300 0.055 0.000 1.354 111 D CA -0.262 53.778 54.000 0.066 0.000 0.838 111 D CB 0.134 40.992 40.800 0.098 0.000 1.117 111 D HN 0.219 nan 8.370 nan 0.000 0.473 112 T N 3.593 118.170 114.554 0.039 0.000 2.778 112 T HA 0.089 4.439 4.350 -0.000 0.000 0.282 112 T C -2.178 172.537 174.700 0.025 0.000 0.983 112 T CA -0.577 61.538 62.100 0.025 0.000 1.193 112 T CB 0.744 69.621 68.868 0.015 0.000 0.938 112 T HN 0.241 nan 8.240 nan 0.000 0.523 113 P HA 0.200 nan 4.420 nan 0.000 0.265 113 P C -0.733 176.566 177.300 -0.003 0.000 1.222 113 P CA -0.164 62.938 63.100 0.003 0.000 0.767 113 P CB 0.637 32.338 31.700 0.002 0.000 0.801 114 V N 6.275 126.180 119.914 -0.015 0.000 2.447 114 V HA 0.422 4.542 4.120 -0.000 0.000 0.292 114 V C -2.358 173.692 176.094 -0.073 0.000 1.021 114 V CA -2.131 60.165 62.300 -0.006 0.000 0.850 114 V CB 1.677 33.525 31.823 0.042 0.000 1.005 114 V HN 0.460 nan 8.190 nan 0.000 0.426 115 P HA 0.402 nan 4.420 nan 0.000 0.279 115 P C -0.598 176.674 177.300 -0.046 0.000 1.239 115 P CA -0.185 62.826 63.100 -0.148 0.000 0.789 115 P CB 0.588 32.244 31.700 -0.074 0.000 0.933 116 H N 1.720 120.794 119.070 0.006 0.000 3.001 116 H HA 0.113 4.669 4.556 -0.000 0.000 0.248 116 H C 0.570 175.902 175.328 0.006 0.000 1.663 116 H CA -0.235 55.817 56.048 0.006 0.000 1.258 116 H CB -1.568 28.197 29.762 0.005 0.000 1.547 116 H HN 0.642 nan 8.280 nan 0.000 0.557 117 N N 0.091 118.848 118.700 0.095 0.000 2.482 117 N HA -0.178 4.562 4.740 -0.000 0.000 0.288 117 N C 0.442 175.976 175.510 0.040 0.000 1.319 117 N CA 0.337 53.421 53.050 0.056 0.000 0.671 117 N CB -0.599 37.921 38.487 0.055 0.000 0.911 117 N HN 0.688 nan 8.380 nan 0.000 0.531 118 G N 1.439 110.249 108.800 0.017 0.000 2.641 118 G HA2 0.120 4.080 3.960 -0.000 0.000 0.211 118 G HA3 0.120 4.080 3.960 -0.000 0.000 0.211 118 G C -0.122 174.776 174.900 -0.004 0.000 1.338 118 G CA 0.334 45.437 45.100 0.006 0.000 0.572 118 G HN 0.569 nan 8.290 nan 0.000 1.023 119 C N 2.475 121.766 119.300 -0.015 0.000 2.347 119 C HA 0.683 5.143 4.460 -0.000 0.000 0.353 119 C C 0.861 175.841 174.990 -0.017 0.000 1.273 119 C CA -0.861 58.145 59.018 -0.021 0.000 1.861 119 C CB -0.102 27.617 27.740 -0.035 0.000 2.420 119 C HN 0.429 nan 8.230 nan 0.000 0.542 120 R N 5.308 125.800 120.500 -0.013 0.000 2.296 120 R HA 0.325 4.665 4.340 -0.000 0.000 0.323 120 R C -1.909 174.383 176.300 -0.015 0.000 1.067 120 R CA -0.643 55.453 56.100 -0.006 0.000 0.946 120 R CB 0.370 30.669 30.300 -0.001 0.000 0.991 120 R HN 0.599 nan 8.270 nan 0.000 0.448 121 P HA 0.116 nan 4.420 nan 0.000 0.274 121 P C -0.695 176.610 177.300 0.007 0.000 1.256 121 P CA -0.534 62.551 63.100 -0.025 0.000 0.795 121 P CB 0.577 32.285 31.700 0.013 0.000 1.038 122 K N 0.477 120.879 120.400 0.003 0.000 2.274 122 K HA -0.049 4.271 4.320 -0.000 0.000 0.255 122 K C 1.340 177.994 176.600 0.091 0.000 1.005 122 K CA -0.119 56.199 56.287 0.053 0.000 0.864 122 K CB 0.202 32.755 32.500 0.088 0.000 1.013 122 K HN 0.357 nan 8.250 nan 0.000 0.519 123 K N 1.705 122.148 120.400 0.071 0.000 2.217 123 K HA -0.133 4.187 4.320 -0.000 0.000 0.202 123 K C 1.647 178.284 176.600 0.063 0.000 1.051 123 K CA 1.404 57.724 56.287 0.054 0.000 0.952 123 K CB 0.145 32.665 32.500 0.032 0.000 0.736 123 K HN 0.377 nan 8.250 nan 0.000 0.453 124 K N 0.130 120.589 120.400 0.099 0.000 1.980 124 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 124 K C 1.675 178.284 176.600 0.015 0.000 1.043 124 K CA 1.066 57.382 56.287 0.049 0.000 0.938 124 K CB -0.256 32.282 32.500 0.062 0.000 0.724 124 K HN 0.031 nan 8.250 nan 0.000 0.438 125 F N 1.669 121.594 119.950 -0.043 0.000 2.754 125 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 125 F C 0.980 176.764 175.800 -0.027 0.000 1.234 125 F CA 0.459 58.433 58.000 -0.043 0.000 1.460 125 F CB -0.279 38.696 39.000 -0.041 0.000 1.120 125 F HN -0.122 nan 8.300 nan 0.000 0.592 126 R N 1.246 121.813 120.500 0.111 0.000 2.248 126 R HA 0.113 4.453 4.340 -0.000 0.000 0.337 126 R C 0.848 177.163 176.300 0.024 0.000 1.106 126 R CA 0.067 56.205 56.100 0.063 0.000 0.959 126 R CB 0.254 30.583 30.300 0.047 0.000 1.075 126 R HN 0.039 nan 8.270 nan 0.000 0.480 127 K N 1.483 121.898 120.400 0.024 0.000 2.550 127 K HA 0.160 4.480 4.320 -0.000 0.000 0.205 127 K C 0.077 176.685 176.600 0.013 0.000 1.429 127 K CA 0.090 56.380 56.287 0.006 0.000 0.997 127 K CB 0.850 33.346 32.500 -0.007 0.000 1.328 127 K HN 0.472 nan 8.250 nan 0.000 0.546 128 A N 2.221 125.056 122.820 0.025 0.000 2.522 128 A HA 0.323 4.643 4.320 -0.000 0.000 0.256 128 A C 0.277 177.872 177.584 0.018 0.000 1.086 128 A CA 0.616 52.667 52.037 0.024 0.000 0.763 128 A CB 0.141 19.160 19.000 0.031 0.000 1.024 128 A HN 0.151 nan 8.150 nan 0.000 0.502 129 S N 0.000 115.708 115.700 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 58.206 58.200 0.011 0.000 1.107 129 S CB 0.000 63.205 63.200 0.008 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517