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 3pyq_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 56.405 56.287 0.197 0.000 0.838 11 K CB 0.000 32.560 32.500 0.101 0.000 1.064 12 R N 1.922 122.508 120.500 0.144 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 0.146 0.000 1.051 12 R CA -0.130 56.031 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 1.861 121.711 119.800 0.084 0.000 2.274 13 Q HA 0.320 4.660 4.340 -0.000 0.000 0.256 13 Q C -1.054 174.988 176.000 0.069 0.000 0.927 13 Q CA -0.421 55.436 55.803 0.090 0.000 0.939 13 Q CB 1.986 30.741 28.738 0.029 0.000 1.201 13 Q HN 0.451 nan 8.270 nan 0.000 0.426 14 V N -0.989 118.971 119.914 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 -0.527 61.802 62.300 0.049 0.000 0.910 14 V CB 1.609 33.458 31.823 0.044 0.000 1.008 14 V HN 0.738 nan 8.190 nan 0.000 0.424 15 A N 2.665 125.502 122.820 0.028 0.000 1.897 15 A HA 0.079 4.398 4.320 -0.000 0.000 0.215 15 A C 1.582 179.176 177.584 0.016 0.000 1.181 15 A CA 1.609 53.660 52.037 0.022 0.000 0.620 15 A CB -0.409 18.600 19.000 0.015 0.000 0.821 15 A HN 1.224 nan 8.150 nan 0.000 0.443 16 S N -0.371 115.338 115.700 0.014 0.000 2.481 16 S HA 0.504 4.974 4.470 -0.000 0.000 0.276 16 S C 0.321 174.925 174.600 0.007 0.000 1.247 16 S CA 0.041 58.245 58.200 0.007 0.000 1.053 16 S CB 0.275 63.479 63.200 0.006 0.000 0.925 16 S HN 0.726 nan 8.310 nan 0.000 0.491 17 G N 3.132 111.930 108.800 -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 -1.249 173.632 174.900 -0.032 0.000 1.349 17 G CA -0.908 44.187 45.100 -0.008 0.000 0.953 17 G HN 0.755 nan 8.290 nan 0.000 0.559 18 R N -1.246 119.226 120.500 -0.046 0.000 2.536 18 R HA 0.584 4.924 4.340 -0.000 0.000 0.269 18 R C -1.375 174.844 176.300 -0.135 0.000 1.113 18 R CA -0.477 55.554 56.100 -0.115 0.000 0.948 18 R CB 1.704 31.926 30.300 -0.130 0.000 1.237 18 R HN 0.893 nan 8.270 nan 0.000 0.441 19 A N 4.213 126.916 122.820 -0.196 0.000 2.287 19 A HA 0.538 4.858 4.320 -0.000 0.000 0.317 19 A C -1.597 175.856 177.584 -0.220 0.000 1.220 19 A CA -0.392 51.569 52.037 -0.127 0.000 0.835 19 A CB 0.484 19.446 19.000 -0.063 0.000 1.180 19 A HN 0.680 nan 8.150 nan 0.000 0.500 20 Y N 1.667 121.985 120.300 0.030 0.000 2.341 20 Y HA 0.574 5.124 4.550 -0.000 0.000 0.337 20 Y C -0.304 175.627 175.900 0.052 0.000 1.014 20 Y CA -0.399 57.723 58.100 0.036 0.000 1.111 20 Y CB 1.884 40.362 38.460 0.030 0.000 1.194 20 Y HN 0.520 nan 8.280 nan 0.000 0.462 21 I N 2.910 123.621 120.570 0.235 0.000 2.436 21 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 21 I C -0.930 175.295 176.117 0.179 0.000 1.010 21 I CA -0.644 60.751 61.300 0.159 0.000 1.098 21 I CB 1.483 39.531 38.000 0.081 0.000 1.266 21 I HN 0.525 nan 8.210 nan 0.000 0.434 22 H N 5.278 124.379 119.070 0.052 0.000 2.725 22 H HA 0.745 5.301 4.556 -0.000 0.000 0.283 22 H C -0.550 174.780 175.328 0.004 0.000 1.110 22 H CA -0.531 55.531 56.048 0.024 0.000 1.289 22 H CB 1.028 30.796 29.762 0.009 0.000 1.400 22 H HN 0.689 nan 8.280 nan 0.000 0.493 23 A N 4.252 126.950 122.820 -0.203 0.000 2.391 23 A HA 0.400 4.720 4.320 -0.000 0.000 0.316 23 A C 0.462 177.867 177.584 -0.298 0.000 1.381 23 A CA -0.127 51.795 52.037 -0.192 0.000 0.998 23 A CB 0.132 19.029 19.000 -0.171 0.000 1.147 23 A HN 0.650 nan 8.150 nan 0.000 0.545 24 S N 1.226 116.817 115.700 -0.182 0.000 2.414 24 S HA 0.586 5.056 4.470 -0.000 0.000 0.267 24 S C 0.572 175.015 174.600 -0.262 0.000 1.165 24 S CA 0.102 58.238 58.200 -0.107 0.000 1.028 24 S CB 0.221 63.490 63.200 0.116 0.000 1.154 24 S HN 0.598 nan 8.310 nan 0.000 0.472 25 Y N -0.253 120.070 120.300 0.038 0.000 2.585 25 Y HA 0.392 4.942 4.550 -0.000 0.000 0.272 25 Y C 1.599 177.518 175.900 0.032 0.000 1.119 25 Y CA -0.241 57.878 58.100 0.031 0.000 1.255 25 Y CB -0.318 38.162 38.460 0.033 0.000 1.284 25 Y HN 0.428 nan 8.280 nan 0.000 0.499 26 N N 0.308 119.138 118.700 0.216 0.000 2.336 26 N HA 0.102 4.842 4.740 -0.000 0.000 0.189 26 N C -0.367 175.205 175.510 0.105 0.000 1.113 26 N CA 0.268 53.399 53.050 0.135 0.000 0.858 26 N CB 0.246 38.807 38.487 0.124 0.000 0.970 26 N HN 0.244 nan 8.380 nan 0.000 0.471 27 N N -1.848 116.911 118.700 0.098 0.000 4.173 27 N HA 0.172 4.912 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 -0.338 52.764 53.050 0.086 0.000 0.834 27 N CB 0.520 39.068 38.487 0.102 0.000 1.467 27 N HN -0.163 nan 8.380 nan 0.000 0.468 28 T N 1.109 115.707 114.554 0.073 0.000 2.971 28 T HA 0.689 5.039 4.350 -0.000 0.000 0.304 28 T C -0.941 173.821 174.700 0.103 0.000 1.038 28 T CA -0.355 61.786 62.100 0.069 0.000 1.007 28 T CB 0.553 69.434 68.868 0.022 0.000 1.055 28 T HN 0.593 nan 8.240 nan 0.000 0.451 29 I N 1.103 121.756 120.570 0.137 0.000 2.957 29 I HA 0.966 5.136 4.170 -0.000 0.000 0.310 29 I C -0.792 175.417 176.117 0.153 0.000 1.063 29 I CA -1.303 60.088 61.300 0.151 0.000 1.033 29 I CB 2.021 40.099 38.000 0.130 0.000 1.230 29 I HN 0.476 nan 8.210 nan 0.000 0.447 30 V N -0.074 119.940 119.914 0.166 0.000 3.012 30 V HA 0.862 4.982 4.120 -0.000 0.000 0.307 30 V C -0.646 175.566 176.094 0.198 0.000 1.166 30 V CA -0.307 62.090 62.300 0.160 0.000 0.974 30 V CB 1.131 33.022 31.823 0.113 0.000 1.040 30 V HN 1.130 nan 8.190 nan 0.000 0.428 31 T N 4.345 119.018 114.554 0.199 0.000 2.971 31 T HA 0.691 5.041 4.350 -0.000 0.000 0.304 31 T C -1.069 173.739 174.700 0.180 0.000 1.038 31 T CA -0.445 61.783 62.100 0.214 0.000 1.007 31 T CB 1.106 70.086 68.868 0.187 0.000 1.055 31 T HN 0.719 nan 8.240 nan 0.000 0.451 32 I N 3.939 124.581 120.570 0.120 0.000 2.428 32 I HA 0.556 4.726 4.170 -0.000 0.000 0.296 32 I C 0.770 176.925 176.117 0.063 0.000 0.985 32 I CA -0.463 60.875 61.300 0.064 0.000 1.260 32 I CB 1.218 39.225 38.000 0.011 0.000 1.389 32 I HN 0.722 nan 8.210 nan 0.000 0.484 33 T N 3.376 117.965 114.554 0.060 0.000 2.900 33 T HA 0.404 4.754 4.350 -0.000 0.000 0.303 33 T C -0.851 173.871 174.700 0.036 0.000 1.142 33 T CA -0.733 61.407 62.100 0.066 0.000 1.007 33 T CB 1.573 70.531 68.868 0.151 0.000 1.156 33 T HN 0.672 nan 8.240 nan 0.000 0.490 34 D N 2.884 123.304 120.400 0.033 0.000 2.363 34 D HA 0.247 4.887 4.640 -0.000 0.000 0.240 34 D C -1.764 174.555 176.300 0.032 0.000 1.236 34 D CA -1.740 52.277 54.000 0.028 0.000 0.927 34 D CB -0.162 40.656 40.800 0.029 0.000 1.150 34 D HN 0.249 nan 8.370 nan 0.000 0.458 35 P HA -0.096 nan 4.420 nan 0.000 0.223 35 P C 0.326 177.645 177.300 0.031 0.000 1.144 35 P CA 1.054 64.166 63.100 0.020 0.000 0.783 35 P CB 0.172 31.881 31.700 0.015 0.000 0.771 36 D N -1.267 119.153 120.400 0.034 0.000 2.084 36 D HA 0.018 4.658 4.640 -0.000 0.000 0.199 36 D C 1.876 178.206 176.300 0.049 0.000 0.981 36 D CA 2.006 56.027 54.000 0.035 0.000 0.841 36 D CB -0.691 40.127 40.800 0.029 0.000 0.997 36 D HN 0.244 nan 8.370 nan 0.000 0.454 37 G N -0.743 108.093 108.800 0.060 0.000 3.658 37 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.220 37 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.220 37 G C -0.447 174.489 174.900 0.060 0.000 0.917 37 G CA -0.587 44.562 45.100 0.082 0.000 0.865 37 G HN 0.258 nan 8.290 nan 0.000 0.652 38 N N 2.687 121.412 118.700 0.042 0.000 2.408 38 N HA 0.458 5.198 4.740 -0.000 0.000 0.257 38 N C -2.772 172.756 175.510 0.031 0.000 1.064 38 N CA -1.409 51.656 53.050 0.026 0.000 0.952 38 N CB 1.521 40.019 38.487 0.020 0.000 1.093 38 N HN 0.058 nan 8.380 nan 0.000 0.490 39 P HA -0.043 nan 4.420 nan 0.000 0.267 39 P C 0.190 177.492 177.300 0.002 0.000 1.201 39 P CA 0.101 63.226 63.100 0.041 0.000 0.775 39 P CB 0.799 32.528 31.700 0.048 0.000 0.854 40 I N -1.242 119.308 120.570 -0.033 0.000 4.033 40 I HA 0.192 4.362 4.170 -0.000 0.000 0.296 40 I C 0.548 176.528 176.117 -0.228 0.000 1.210 40 I CA 1.029 62.214 61.300 -0.191 0.000 1.341 40 I CB -0.365 37.480 38.000 -0.257 0.000 1.369 40 I HN 0.258 nan 8.210 nan 0.000 0.453 41 T N 2.459 116.959 114.554 -0.090 0.000 2.886 41 T HA 0.446 4.796 4.350 -0.000 0.000 0.330 41 T C -1.724 173.023 174.700 0.079 0.000 1.488 41 T CA -0.587 61.463 62.100 -0.084 0.000 1.054 41 T CB 2.516 71.267 68.868 -0.194 0.000 1.348 41 T HN 0.294 nan 8.240 nan 0.000 0.489 42 W N 0.303 121.576 121.300 -0.044 0.000 3.060 42 W HA 0.880 5.540 4.660 0.000 0.000 0.346 42 W C -0.875 175.635 176.519 -0.015 0.000 1.194 42 W CA -1.094 56.238 57.345 -0.021 0.000 1.105 42 W CB 1.023 30.471 29.460 -0.020 0.000 1.487 42 W HN 0.831 nan 8.180 nan 0.000 0.592 43 S N 0.375 116.283 115.700 0.346 0.000 2.627 43 S HA 0.637 5.107 4.470 -0.000 0.000 0.268 43 S C -1.137 173.619 174.600 0.260 0.000 1.130 43 S CA 0.209 58.510 58.200 0.168 0.000 0.819 43 S CB 0.864 64.059 63.200 -0.007 0.000 1.100 43 S HN 1.331 nan 8.310 nan 0.000 0.465 44 S N 0.334 116.142 115.700 0.180 0.000 2.656 44 S HA 0.578 5.048 4.470 -0.000 0.000 0.265 44 S C 1.087 175.756 174.600 0.115 0.000 1.132 44 S CA -0.113 58.183 58.200 0.159 0.000 0.819 44 S CB 0.362 63.684 63.200 0.204 0.000 1.119 44 S HN 1.614 nan 8.310 nan 0.000 0.476 45 G N 0.448 109.322 108.800 0.123 0.000 2.442 45 G HA2 0.088 4.048 3.960 -0.000 0.000 0.219 45 G HA3 0.088 4.048 3.960 -0.000 0.000 0.219 45 G C 1.277 176.269 174.900 0.154 0.000 1.141 45 G CA 1.097 46.294 45.100 0.161 0.000 0.763 45 G HN 1.339 nan 8.290 nan 0.000 0.554 46 G N 0.160 109.040 108.800 0.134 0.000 2.421 46 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.217 46 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.217 46 G C 1.732 176.670 174.900 0.063 0.000 1.143 46 G CA 0.991 46.155 45.100 0.107 0.000 0.784 46 G HN 0.317 nan 8.290 nan 0.000 0.541 47 V N 1.718 121.679 119.914 0.080 0.000 2.392 47 V HA -0.167 3.953 4.120 -0.000 0.000 0.249 47 V C 2.757 178.814 176.094 -0.061 0.000 1.059 47 V CA 1.105 63.412 62.300 0.011 0.000 1.051 47 V CB -0.351 31.465 31.823 -0.011 0.000 0.658 47 V HN 0.271 nan 8.190 nan 0.000 0.455 48 I N 0.357 120.883 120.570 -0.073 0.000 2.133 48 I HA 0.078 4.248 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 1.960 63.165 61.300 -0.157 0.000 1.342 48 I CB -1.317 36.571 38.000 -0.186 0.000 1.053 48 I HN 0.515 nan 8.210 nan 0.000 0.404 49 G N -0.135 108.496 108.800 -0.281 0.000 2.618 49 G HA2 0.027 3.987 3.960 -0.000 0.000 0.234 49 G HA3 0.027 3.987 3.960 -0.000 0.000 0.234 49 G C -0.788 173.876 174.900 -0.393 0.000 2.826 49 G CA -0.654 44.274 45.100 -0.286 0.000 0.836 49 G HN 0.188 nan 8.290 nan 0.000 0.498 50 Y N -0.325 119.989 120.300 0.023 0.000 2.698 50 Y HA 0.747 5.297 4.550 -0.000 0.000 0.332 50 Y C 0.224 176.144 175.900 0.035 0.000 1.119 50 Y CA -1.288 56.830 58.100 0.030 0.000 1.109 50 Y CB 2.137 40.615 38.460 0.030 0.000 1.308 50 Y HN 0.033 nan 8.280 nan 0.000 0.499 51 K N 0.377 120.927 120.400 0.251 0.000 2.541 51 K HA 0.449 4.769 4.320 -0.000 0.000 0.250 51 K C 0.173 176.830 176.600 0.095 0.000 0.950 51 K CA -0.054 56.315 56.287 0.137 0.000 0.805 51 K CB 2.074 34.640 32.500 0.109 0.000 1.166 51 K HN 0.870 nan 8.250 nan 0.000 0.430 52 G N 2.009 110.858 108.800 0.082 0.000 2.793 52 G HA2 -0.477 3.483 3.960 -0.000 0.000 0.334 52 G HA3 -0.477 3.483 3.960 -0.000 0.000 0.334 52 G C 1.225 176.157 174.900 0.053 0.000 1.186 52 G CA 1.299 46.437 45.100 0.063 0.000 0.960 52 G HN 0.689 nan 8.290 nan 0.000 0.562 53 S N 0.913 116.633 115.700 0.033 0.000 2.368 53 S HA -0.039 4.431 4.470 -0.000 0.000 0.224 53 S C 2.183 176.766 174.600 -0.028 0.000 1.029 53 S CA 1.725 59.934 58.200 0.014 0.000 0.988 53 S CB -0.324 62.880 63.200 0.006 0.000 0.838 53 S HN 0.721 nan 8.310 nan 0.000 0.462 54 R N 2.039 122.498 120.500 -0.068 0.000 2.117 54 R HA -0.008 4.332 4.340 -0.000 0.000 0.243 54 R C 2.171 178.342 176.300 -0.216 0.000 1.143 54 R CA 1.272 57.225 56.100 -0.246 0.000 0.968 54 R CB -0.640 29.462 30.300 -0.330 0.000 0.863 54 R HN 0.543 nan 8.270 nan 0.000 0.444 55 K N 0.004 120.403 120.400 -0.003 0.000 2.097 55 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 55 K C 2.084 178.708 176.600 0.039 0.000 1.049 55 K CA 1.378 57.715 56.287 0.083 0.000 0.933 55 K CB -0.261 32.310 32.500 0.118 0.000 0.717 55 K HN 0.320 nan 8.250 nan 0.000 0.442 56 G N 1.077 109.889 108.800 0.019 0.000 2.679 56 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.212 56 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.212 56 G C 0.403 175.299 174.900 -0.006 0.000 1.137 56 G CA 0.157 45.268 45.100 0.018 0.000 0.787 56 G HN 0.163 nan 8.290 nan 0.000 0.534 57 T N 2.751 117.285 114.554 -0.033 0.000 2.928 57 T HA 0.183 4.533 4.350 -0.000 0.000 0.305 57 T C -0.883 173.824 174.700 0.011 0.000 1.035 57 T CA -0.703 61.382 62.100 -0.025 0.000 1.145 57 T CB 1.899 70.722 68.868 -0.076 0.000 0.963 57 T HN 0.031 nan 8.240 nan 0.000 0.545 58 P HA -0.163 nan 4.420 nan 0.000 0.218 58 P C 1.232 178.586 177.300 0.090 0.000 1.149 58 P CA 1.082 64.209 63.100 0.046 0.000 0.817 58 P CB -0.007 31.720 31.700 0.045 0.000 0.785 59 Y N 1.516 121.817 120.300 0.002 0.000 2.242 59 Y HA -0.029 4.521 4.550 -0.000 0.000 0.291 59 Y C 2.490 178.434 175.900 0.073 0.000 1.137 59 Y CA 1.296 59.413 58.100 0.028 0.000 1.181 59 Y CB -1.182 37.291 38.460 0.020 0.000 0.989 59 Y HN -0.071 nan 8.280 nan 0.000 0.527 60 A N 0.819 123.565 122.820 -0.123 0.000 1.902 60 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 60 A C 2.475 180.017 177.584 -0.070 0.000 1.181 60 A CA 2.008 53.997 52.037 -0.081 0.000 0.623 60 A CB -1.516 17.542 19.000 0.097 0.000 0.818 60 A HN 0.619 nan 8.150 nan 0.000 0.443 61 A N -0.567 122.238 122.820 -0.025 0.000 1.933 61 A HA -0.234 4.085 4.320 -0.000 0.000 0.218 61 A C 2.218 179.788 177.584 -0.023 0.000 1.175 61 A CA 1.861 53.895 52.037 -0.006 0.000 0.628 61 A CB -0.632 18.372 19.000 0.007 0.000 0.814 61 A HN 0.717 nan 8.150 nan 0.000 0.444 62 Q N -0.099 119.680 119.800 -0.036 0.000 2.030 62 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 62 Q C 2.026 177.985 176.000 -0.067 0.000 0.986 62 Q CA 1.965 57.755 55.803 -0.022 0.000 0.843 62 Q CB -0.321 28.442 28.738 0.042 0.000 0.904 62 Q HN 0.659 nan 8.270 nan 0.000 0.420 63 L N 0.384 121.500 121.223 -0.179 0.000 2.046 63 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 63 L C 2.727 179.544 176.870 -0.088 0.000 1.077 63 L CA 1.062 55.802 54.840 -0.167 0.000 0.747 63 L CB -0.758 41.127 42.059 -0.290 0.000 0.896 63 L HN 0.353 nan 8.230 nan 0.000 0.432 64 A N 0.182 122.964 122.820 -0.064 0.000 1.902 64 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 64 A C 2.539 180.118 177.584 -0.009 0.000 1.181 64 A CA 1.779 53.803 52.037 -0.022 0.000 0.623 64 A CB -0.718 18.292 19.000 0.017 0.000 0.818 64 A HN 0.408 nan 8.150 nan 0.000 0.443 65 A N -0.428 122.390 122.820 -0.004 0.000 1.972 65 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 65 A C 2.148 179.731 177.584 -0.002 0.000 1.169 65 A CA 1.502 53.543 52.037 0.006 0.000 0.635 65 A CB -0.511 18.494 19.000 0.008 0.000 0.810 65 A HN 0.494 nan 8.150 nan 0.000 0.446 66 L N -0.995 120.221 121.223 -0.013 0.000 2.068 66 L HA -0.106 4.234 4.340 -0.000 0.000 0.204 66 L C 2.422 179.280 176.870 -0.020 0.000 1.076 66 L CA 1.394 56.227 54.840 -0.012 0.000 0.753 66 L CB -0.592 41.459 42.059 -0.012 0.000 0.910 66 L HN 0.360 nan 8.230 nan 0.000 0.439 67 D N 0.647 121.027 120.400 -0.034 0.000 2.144 67 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 67 D C 2.095 178.366 176.300 -0.049 0.000 0.984 67 D CA 1.444 55.414 54.000 -0.049 0.000 0.834 67 D CB 0.339 41.097 40.800 -0.070 0.000 0.955 67 D HN 0.257 nan 8.370 nan 0.000 0.465 68 A N 0.594 123.394 122.820 -0.034 0.000 1.969 68 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 68 A C 2.338 179.912 177.584 -0.016 0.000 1.169 68 A CA 2.033 54.055 52.037 -0.026 0.000 0.635 68 A CB -0.537 18.471 19.000 0.013 0.000 0.810 68 A HN 0.309 nan 8.150 nan 0.000 0.445 69 A N -0.208 122.607 122.820 -0.008 0.000 1.930 69 A HA 0.006 4.326 4.320 -0.000 0.000 0.215 69 A C 2.009 179.595 177.584 0.003 0.000 1.176 69 A CA 1.959 53.996 52.037 0.000 0.000 0.632 69 A CB -0.368 18.634 19.000 0.002 0.000 0.819 69 A HN 0.447 nan 8.150 nan 0.000 0.445 70 K N 0.645 121.042 120.400 -0.005 0.000 2.015 70 K HA -0.195 4.125 4.320 -0.000 0.000 0.216 70 K C 1.831 178.438 176.600 0.011 0.000 1.052 70 K CA 2.362 58.648 56.287 -0.003 0.000 0.937 70 K CB -0.281 32.209 32.500 -0.017 0.000 0.719 70 K HN 0.459 nan 8.250 nan 0.000 0.446 71 K N -0.415 119.987 120.400 0.003 0.000 2.155 71 K HA 0.021 4.341 4.320 -0.000 0.000 0.203 71 K C 2.144 178.799 176.600 0.093 0.000 1.052 71 K CA 0.887 57.196 56.287 0.037 0.000 0.948 71 K CB -0.129 32.361 32.500 -0.017 0.000 0.728 71 K HN 0.257 nan 8.250 nan 0.000 0.448 72 A N 1.674 124.516 122.820 0.037 0.000 1.858 72 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 72 A C 2.131 179.775 177.584 0.101 0.000 1.190 72 A CA 1.535 53.598 52.037 0.043 0.000 0.617 72 A CB -0.505 18.501 19.000 0.010 0.000 0.827 72 A HN 0.182 nan 8.150 nan 0.000 0.443 73 M N -0.479 119.162 119.600 0.067 0.000 2.446 73 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 73 M C 2.309 178.650 176.300 0.068 0.000 1.066 73 M CA 0.933 56.268 55.300 0.058 0.000 1.087 73 M CB -0.324 32.295 32.600 0.031 0.000 1.406 73 M HN 0.525 nan 8.290 nan 0.000 0.459 74 A N -0.588 122.289 122.820 0.095 0.000 1.930 74 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 74 A C 1.256 178.853 177.584 0.022 0.000 1.175 74 A CA 1.175 53.245 52.037 0.054 0.000 0.627 74 A CB -0.758 18.279 19.000 0.061 0.000 0.815 74 A HN 0.495 nan 8.150 nan 0.000 0.443 75 Y N 0.445 120.740 120.300 -0.009 0.000 2.471 75 Y HA 0.341 4.891 4.550 -0.000 0.000 0.321 75 Y C 1.578 177.477 175.900 -0.001 0.000 1.195 75 Y CA -0.124 57.974 58.100 -0.004 0.000 1.272 75 Y CB -0.756 37.704 38.460 0.000 0.000 1.097 75 Y HN 0.420 nan 8.280 nan 0.000 0.507 76 G N 0.946 109.801 108.800 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 -0.063 174.876 174.900 0.064 0.000 1.037 76 G CA 0.047 45.180 45.100 0.056 0.000 1.074 76 G HN 0.245 nan 8.290 nan 0.000 0.511 77 M N -0.503 119.137 119.600 0.067 0.000 2.314 77 M HA 0.627 5.107 4.480 -0.000 0.000 0.342 77 M C 0.959 177.276 176.300 0.028 0.000 1.171 77 M CA 0.103 55.431 55.300 0.047 0.000 1.098 77 M CB 1.217 33.844 32.600 0.045 0.000 1.559 77 M HN 0.397 nan 8.290 nan 0.000 0.459 78 Q N 0.506 120.317 119.800 0.018 0.000 1.958 78 Q HA 0.211 4.551 4.340 -0.000 0.000 0.154 78 Q C -0.426 175.577 176.000 0.004 0.000 0.549 78 Q CA 0.169 55.979 55.803 0.011 0.000 0.824 78 Q CB 0.389 29.133 28.738 0.011 0.000 1.031 78 Q HN 0.771 nan 8.270 nan 0.000 0.312 79 S N 2.259 117.960 115.700 0.002 0.000 3.363 79 S HA 0.432 4.902 4.470 -0.000 0.000 0.267 79 S C 0.125 174.719 174.600 -0.011 0.000 1.288 79 S CA -0.730 57.468 58.200 -0.004 0.000 0.948 79 S CB -0.169 63.029 63.200 -0.004 0.000 1.397 79 S HN 0.239 nan 8.310 nan 0.000 0.493 80 V N -0.246 119.658 119.914 -0.017 0.000 2.546 80 V HA 0.497 4.617 4.120 -0.000 0.000 0.284 80 V C -0.605 175.461 176.094 -0.047 0.000 1.050 80 V CA -0.843 61.439 62.300 -0.031 0.000 0.981 80 V CB 0.672 32.478 31.823 -0.030 0.000 0.990 80 V HN 0.541 nan 8.190 nan 0.000 0.474 81 D N 4.191 124.549 120.400 -0.070 0.000 2.380 81 D HA 0.385 5.025 4.640 -0.000 0.000 0.230 81 D C 0.051 176.269 176.300 -0.137 0.000 1.154 81 D CA -0.093 53.855 54.000 -0.087 0.000 0.859 81 D CB 1.472 42.221 40.800 -0.085 0.000 1.045 81 D HN 0.478 nan 8.370 nan 0.000 0.495 82 V N 3.446 123.297 119.914 -0.105 0.000 2.637 82 V HA 0.251 4.371 4.120 -0.000 0.000 0.296 82 V C 0.652 176.662 176.094 -0.140 0.000 1.046 82 V CA -0.089 62.141 62.300 -0.117 0.000 1.066 82 V CB 0.597 32.383 31.823 -0.061 0.000 0.968 82 V HN 0.396 nan 8.190 nan 0.000 0.483 83 I N 5.431 125.890 120.570 -0.184 0.000 2.548 83 I HA 0.441 4.611 4.170 -0.000 0.000 0.287 83 I C -0.515 175.608 176.117 0.009 0.000 1.103 83 I CA -0.736 60.492 61.300 -0.121 0.000 1.049 83 I CB 2.089 39.943 38.000 -0.242 0.000 1.232 83 I HN 0.477 nan 8.210 nan 0.000 0.429 84 V N 3.263 123.204 119.914 0.044 0.000 2.881 84 V HA 0.765 4.884 4.120 -0.000 0.000 0.316 84 V C -0.426 175.715 176.094 0.078 0.000 1.070 84 V CA -0.630 61.709 62.300 0.066 0.000 0.976 84 V CB 2.088 33.924 31.823 0.022 0.000 1.038 84 V HN 0.816 nan 8.190 nan 0.000 0.446 85 R N 1.144 121.679 120.500 0.058 0.000 2.668 85 R HA 0.702 5.042 4.340 -0.000 0.000 0.272 85 R C -0.158 176.076 176.300 -0.109 0.000 1.019 85 R CA -0.258 55.855 56.100 0.021 0.000 0.894 85 R CB 2.041 32.403 30.300 0.104 0.000 1.228 85 R HN 1.891 nan 8.270 nan 0.000 0.460 86 G N 0.995 109.725 108.800 -0.118 0.000 2.981 86 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.686 86 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.686 86 G C -0.482 174.330 174.900 -0.147 0.000 1.068 86 G CA -0.679 44.316 45.100 -0.174 0.000 0.806 86 G HN 0.463 nan 8.290 nan 0.000 0.568 87 T N 2.999 117.489 114.554 -0.107 0.000 3.688 87 T HA 0.561 4.911 4.350 -0.000 0.000 0.307 87 T C 1.127 175.664 174.700 -0.271 0.000 1.382 87 T CA 0.580 62.613 62.100 -0.112 0.000 1.136 87 T CB 0.613 69.471 68.868 -0.016 0.000 1.207 87 T HN 1.217 nan 8.240 nan 0.000 0.854 88 G N 0.622 109.232 108.800 -0.316 0.000 2.491 88 G HA2 0.580 4.540 3.960 -0.000 0.000 0.327 88 G HA3 0.580 4.540 3.960 -0.000 0.000 0.327 88 G C 0.124 174.876 174.900 -0.247 0.000 1.189 88 G CA -1.078 43.752 45.100 -0.451 0.000 0.956 88 G HN 0.575 nan 8.290 nan 0.000 0.491 89 A N -0.267 122.422 122.820 -0.218 0.000 3.074 89 A HA 0.566 4.886 4.320 -0.000 0.000 0.251 89 A C 1.157 178.704 177.584 -0.062 0.000 1.695 89 A CA 0.457 52.437 52.037 -0.096 0.000 1.343 89 A CB -0.847 18.122 19.000 -0.051 0.000 1.078 89 A HN 1.796 nan 8.150 nan 0.000 0.644 90 G N -0.604 108.158 108.800 -0.063 0.000 4.496 90 G HA2 0.022 3.982 3.960 -0.000 0.000 0.211 90 G HA3 0.022 3.982 3.960 -0.000 0.000 0.211 90 G C 0.966 175.849 174.900 -0.029 0.000 0.831 90 G CA 0.335 45.416 45.100 -0.032 0.000 0.815 90 G HN 0.469 nan 8.290 nan 0.000 0.528 91 R N 1.317 121.790 120.500 -0.045 0.000 2.096 91 R HA -0.147 4.193 4.340 -0.000 0.000 0.229 91 R C 2.368 178.659 176.300 -0.015 0.000 1.134 91 R CA 2.700 58.779 56.100 -0.035 0.000 0.917 91 R CB -0.166 30.107 30.300 -0.044 0.000 0.832 91 R HN 0.278 nan 8.270 nan 0.000 0.430 92 E N 0.576 120.769 120.200 -0.012 0.000 2.153 92 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 92 E C 2.003 178.606 176.600 0.005 0.000 0.988 92 E CA 1.097 57.495 56.400 -0.003 0.000 0.811 92 E CB -0.494 29.206 29.700 -0.001 0.000 0.746 92 E HN 0.366 nan 8.360 nan 0.000 0.466 93 Q N 0.328 120.133 119.800 0.008 0.000 2.079 93 Q HA 0.032 4.372 4.340 -0.000 0.000 0.200 93 Q C 2.256 178.266 176.000 0.017 0.000 0.974 93 Q CA 1.803 57.618 55.803 0.019 0.000 0.840 93 Q CB -0.537 28.218 28.738 0.029 0.000 0.898 93 Q HN 0.445 nan 8.270 nan 0.000 0.430 94 A N 0.719 123.546 122.820 0.011 0.000 1.902 94 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 94 A C 2.164 179.755 177.584 0.010 0.000 1.181 94 A CA 1.266 53.311 52.037 0.012 0.000 0.623 94 A CB -0.679 18.330 19.000 0.016 0.000 0.818 94 A HN 0.349 nan 8.150 nan 0.000 0.443 95 I N -1.011 119.563 120.570 0.007 0.000 2.113 95 I HA -0.263 3.907 4.170 -0.000 0.000 0.238 95 I C 2.694 178.815 176.117 0.006 0.000 1.070 95 I CA 1.216 62.518 61.300 0.003 0.000 1.332 95 I CB -0.479 37.521 38.000 -0.000 0.000 1.044 95 I HN 0.205 nan 8.210 nan 0.000 0.402 96 R N 1.189 121.695 120.500 0.009 0.000 2.103 96 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 96 R C 2.320 178.629 176.300 0.015 0.000 1.142 96 R CA 1.731 57.839 56.100 0.013 0.000 0.960 96 R CB -1.179 29.132 30.300 0.018 0.000 0.858 96 R HN 0.450 nan 8.270 nan 0.000 0.439 97 A N 1.033 123.863 122.820 0.018 0.000 2.019 97 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 97 A C 2.381 179.972 177.584 0.012 0.000 1.164 97 A CA 1.011 53.059 52.037 0.018 0.000 0.644 97 A CB -0.438 18.573 19.000 0.017 0.000 0.805 97 A HN 0.197 nan 8.150 nan 0.000 0.449 98 L N -0.861 120.366 121.223 0.008 0.000 2.072 98 L HA -0.183 4.157 4.340 -0.000 0.000 0.205 98 L C 2.830 179.703 176.870 0.004 0.000 1.079 98 L CA 0.896 55.738 54.840 0.004 0.000 0.752 98 L CB -0.570 41.488 42.059 -0.000 0.000 0.906 98 L HN 0.364 nan 8.230 nan 0.000 0.436 99 Q N 0.334 120.137 119.800 0.005 0.000 2.030 99 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 99 Q C 2.393 178.397 176.000 0.007 0.000 0.986 99 Q CA 1.959 57.764 55.803 0.004 0.000 0.843 99 Q CB -0.652 28.089 28.738 0.005 0.000 0.904 99 Q HN 0.510 nan 8.270 nan 0.000 0.420 100 A N 1.333 124.160 122.820 0.010 0.000 2.066 100 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 100 A C 2.347 179.938 177.584 0.012 0.000 1.157 100 A CA 1.573 53.618 52.037 0.012 0.000 0.670 100 A CB -0.480 18.530 19.000 0.018 0.000 0.804 100 A HN 0.477 nan 8.150 nan 0.000 0.453 101 S N -1.226 114.480 115.700 0.010 0.000 2.402 101 S HA 0.274 4.744 4.470 -0.000 0.000 0.229 101 S C 1.392 175.996 174.600 0.007 0.000 1.021 101 S CA 1.208 59.414 58.200 0.008 0.000 0.974 101 S CB -0.598 62.606 63.200 0.006 0.000 0.800 101 S HN 1.978 nan 8.310 nan 0.000 0.484 102 G N 0.881 109.685 108.800 0.006 0.000 2.288 102 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.205 102 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.205 102 G C -0.606 174.297 174.900 0.005 0.000 1.071 102 G CA -0.167 44.936 45.100 0.005 0.000 0.788 102 G HN 0.396 nan 8.290 nan 0.000 0.491 103 L N 0.382 121.607 121.223 0.003 0.000 2.372 103 L HA 0.438 4.777 4.340 -0.000 0.000 0.274 103 L C 0.643 177.512 176.870 -0.002 0.000 0.988 103 L CA -0.835 54.006 54.840 0.002 0.000 0.833 103 L CB 1.689 43.748 42.059 0.001 0.000 1.236 103 L HN 0.486 nan 8.230 nan 0.000 0.410 104 Q N 2.865 122.664 119.800 -0.002 0.000 2.371 104 Q HA 0.130 4.470 4.340 -0.000 0.000 0.254 104 Q C 0.064 176.059 176.000 -0.008 0.000 1.264 104 Q CA -0.280 55.521 55.803 -0.004 0.000 0.904 104 Q CB 0.412 29.149 28.738 -0.002 0.000 1.507 104 Q HN 0.527 nan 8.270 nan 0.000 0.495 105 V N 2.489 122.397 119.914 -0.010 0.000 2.416 105 V HA -0.041 4.079 4.120 -0.000 0.000 0.267 105 V C 1.231 177.315 176.094 -0.017 0.000 1.007 105 V CA 0.235 62.525 62.300 -0.016 0.000 1.102 105 V CB 0.528 32.341 31.823 -0.016 0.000 1.035 105 V HN 0.813 nan 8.190 nan 0.000 0.473 106 K N 3.864 124.252 120.400 -0.020 0.000 2.113 106 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 106 K C 0.765 177.354 176.600 -0.019 0.000 1.047 106 K CA 1.625 57.901 56.287 -0.018 0.000 0.928 106 K CB 0.077 32.565 32.500 -0.021 0.000 0.716 106 K HN 1.115 nan 8.250 nan 0.000 0.446 107 S N -1.511 114.174 115.700 -0.025 0.000 2.645 107 S HA 0.403 4.872 4.470 -0.000 0.000 0.268 107 S C -1.017 173.564 174.600 -0.031 0.000 1.110 107 S CA -1.207 56.979 58.200 -0.023 0.000 0.823 107 S CB 0.841 64.028 63.200 -0.021 0.000 1.091 107 S HN 0.092 nan 8.310 nan 0.000 0.466 108 I N 1.676 122.232 120.570 -0.024 0.000 2.418 108 I HA 0.622 4.792 4.170 -0.000 0.000 0.287 108 I C -0.890 175.216 176.117 -0.019 0.000 1.008 108 I CA -0.946 60.339 61.300 -0.025 0.000 1.104 108 I CB 1.840 39.831 38.000 -0.017 0.000 1.264 108 I HN 0.560 nan 8.210 nan 0.000 0.438 109 V N 3.555 123.455 119.914 -0.024 0.000 3.019 109 V HA 0.520 4.640 4.120 -0.000 0.000 0.317 109 V C -0.956 175.141 176.094 0.005 0.000 1.094 109 V CA -0.622 61.673 62.300 -0.009 0.000 1.000 109 V CB 2.536 34.353 31.823 -0.011 0.000 1.060 109 V HN 0.684 nan 8.190 nan 0.000 0.443 110 D N 0.741 121.152 120.400 0.018 0.000 2.620 110 D HA 0.387 5.027 4.640 -0.000 0.000 0.252 110 D C -0.919 175.406 176.300 0.041 0.000 1.207 110 D CA -0.207 53.810 54.000 0.028 0.000 0.884 110 D CB 1.732 42.544 40.800 0.019 0.000 1.262 110 D HN 0.565 nan 8.370 nan 0.000 0.552 111 D N 2.756 123.193 120.400 0.061 0.000 2.891 111 D HA 0.122 4.762 4.640 -0.000 0.000 0.312 111 D C -0.556 175.778 176.300 0.056 0.000 1.354 111 D CA -0.262 53.778 54.000 0.066 0.000 0.838 111 D CB 0.134 40.993 40.800 0.098 0.000 1.117 111 D HN 0.218 nan 8.370 nan 0.000 0.473 112 T N 3.600 118.177 114.554 0.040 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 -0.586 61.530 62.100 0.026 0.000 1.193 112 T CB 0.739 69.617 68.868 0.015 0.000 0.938 112 T HN 0.241 nan 8.240 nan 0.000 0.523 113 P HA 0.194 nan 4.420 nan 0.000 0.265 113 P C -0.719 176.579 177.300 -0.004 0.000 1.222 113 P CA -0.157 62.945 63.100 0.003 0.000 0.767 113 P CB 0.623 32.324 31.700 0.002 0.000 0.801 114 V N 6.303 126.208 119.914 -0.016 0.000 2.447 114 V HA 0.425 4.545 4.120 -0.000 0.000 0.292 114 V C -2.347 173.700 176.094 -0.078 0.000 1.021 114 V CA -2.140 60.155 62.300 -0.008 0.000 0.850 114 V CB 1.673 33.521 31.823 0.041 0.000 1.005 114 V HN 0.459 nan 8.190 nan 0.000 0.426 115 P HA 0.402 nan 4.420 nan 0.000 0.279 115 P C -0.604 176.666 177.300 -0.051 0.000 1.239 115 P CA -0.192 62.817 63.100 -0.151 0.000 0.789 115 P CB 0.595 32.250 31.700 -0.075 0.000 0.933 116 H N 1.750 120.824 119.070 0.006 0.000 3.001 116 H HA 0.113 4.669 4.556 -0.000 0.000 0.248 116 H C 0.574 175.905 175.328 0.006 0.000 1.663 116 H CA -0.227 55.825 56.048 0.007 0.000 1.258 116 H CB -1.555 28.210 29.762 0.005 0.000 1.547 116 H HN 0.644 nan 8.280 nan 0.000 0.557 117 N N 0.093 118.850 118.700 0.094 0.000 2.482 117 N HA -0.178 4.562 4.740 -0.000 0.000 0.288 117 N C 0.439 175.973 175.510 0.040 0.000 1.319 117 N CA 0.337 53.421 53.050 0.056 0.000 0.671 117 N CB -0.600 37.920 38.487 0.055 0.000 0.911 117 N HN 0.688 nan 8.380 nan 0.000 0.531 118 G N 1.433 110.243 108.800 0.017 0.000 2.641 118 G HA2 0.121 4.080 3.960 -0.000 0.000 0.211 118 G HA3 0.121 4.080 3.960 -0.000 0.000 0.211 118 G C -0.121 174.777 174.900 -0.004 0.000 1.338 118 G CA 0.338 45.442 45.100 0.006 0.000 0.572 118 G HN 0.570 nan 8.290 nan 0.000 1.023 119 C N 2.456 121.747 119.300 -0.015 0.000 2.347 119 C HA 0.687 5.147 4.460 -0.000 0.000 0.353 119 C C 0.852 175.832 174.990 -0.016 0.000 1.273 119 C CA -0.859 58.147 59.018 -0.021 0.000 1.861 119 C CB -0.067 27.652 27.740 -0.035 0.000 2.420 119 C HN 0.429 nan 8.230 nan 0.000 0.542 120 R N 5.269 125.761 120.500 -0.013 0.000 2.296 120 R HA 0.330 4.670 4.340 -0.000 0.000 0.323 120 R C -1.921 174.370 176.300 -0.014 0.000 1.067 120 R CA -0.646 55.451 56.100 -0.006 0.000 0.946 120 R CB 0.375 30.674 30.300 -0.001 0.000 0.991 120 R HN 0.599 nan 8.270 nan 0.000 0.448 121 P HA 0.117 nan 4.420 nan 0.000 0.274 121 P C -0.690 176.615 177.300 0.008 0.000 1.256 121 P CA -0.537 62.549 63.100 -0.024 0.000 0.795 121 P CB 0.580 32.289 31.700 0.015 0.000 1.038 122 K N 0.481 120.883 120.400 0.003 0.000 2.274 122 K HA -0.053 4.267 4.320 -0.000 0.000 0.255 122 K C 1.333 177.987 176.600 0.091 0.000 1.005 122 K CA -0.102 56.216 56.287 0.052 0.000 0.864 122 K CB 0.194 32.746 32.500 0.086 0.000 1.013 122 K HN 0.358 nan 8.250 nan 0.000 0.519 123 K N 1.673 122.116 120.400 0.071 0.000 2.217 123 K HA -0.127 4.192 4.320 -0.000 0.000 0.202 123 K C 1.657 178.295 176.600 0.063 0.000 1.051 123 K CA 1.381 57.701 56.287 0.054 0.000 0.952 123 K CB 0.146 32.665 32.500 0.032 0.000 0.736 123 K HN 0.376 nan 8.250 nan 0.000 0.453 124 K N 0.139 120.599 120.400 0.099 0.000 1.980 124 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 124 K C 1.685 178.294 176.600 0.016 0.000 1.043 124 K CA 1.081 57.398 56.287 0.050 0.000 0.938 124 K CB -0.260 32.279 32.500 0.065 0.000 0.724 124 K HN 0.030 nan 8.250 nan 0.000 0.438 125 F N 1.661 121.585 119.950 -0.043 0.000 2.754 125 F HA 0.002 4.528 4.527 -0.000 0.000 0.298 125 F C 0.986 176.770 175.800 -0.027 0.000 1.234 125 F CA 0.464 58.438 58.000 -0.043 0.000 1.460 125 F CB -0.280 38.695 39.000 -0.041 0.000 1.120 125 F HN -0.121 nan 8.300 nan 0.000 0.592 126 R N 1.253 121.820 120.500 0.111 0.000 2.248 126 R HA 0.108 4.448 4.340 -0.000 0.000 0.337 126 R C 0.854 177.168 176.300 0.023 0.000 1.106 126 R CA 0.074 56.212 56.100 0.063 0.000 0.959 126 R CB 0.250 30.579 30.300 0.047 0.000 1.075 126 R HN 0.040 nan 8.270 nan 0.000 0.480 127 K N 1.480 121.895 120.400 0.024 0.000 2.550 127 K HA 0.159 4.479 4.320 -0.000 0.000 0.205 127 K C 0.083 176.691 176.600 0.013 0.000 1.429 127 K CA 0.091 56.381 56.287 0.005 0.000 0.997 127 K CB 0.839 33.334 32.500 -0.008 0.000 1.328 127 K HN 0.471 nan 8.250 nan 0.000 0.546 128 A N 2.220 125.055 122.820 0.025 0.000 2.522 128 A HA 0.323 4.643 4.320 -0.000 0.000 0.256 128 A C 0.278 177.873 177.584 0.018 0.000 1.086 128 A CA 0.615 52.666 52.037 0.023 0.000 0.763 128 A CB 0.141 19.159 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