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 2a5v_1_B DATA FIRST_RESID -3 DATA SEQUENCE HHHHGPNTNP VAAWKALKEG NERFVAGRPQ HPSQSVDHRA GLAAGQKPTA DATA SEQUENCE VIFGCADSRV AAEIIFDQGL GDMFVVRTAG HVIDSAVLGS IEYAVTVLNV DATA SEQUENCE PLIVVLGHDS CGAVNAALAA INDGTLPGGY VRDVVERVAP SVLLGRRDGL DATA SEQUENCE SRVDEFEQRH VHETVAILMA RSSAISERIA GGSLAIVGVT YQLDDGRAVL DATA SEQUENCE RDHIGNIGEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.498 175.328 0.284 0.000 0.993 -3 H CA 0.000 56.158 56.048 0.183 0.000 1.023 -3 H CB 0.000 29.914 29.762 0.253 0.000 1.292 -2 H N 1.767 120.994 119.070 0.263 0.000 2.727 -2 H HA 0.214 4.771 4.556 0.002 0.000 0.330 -2 H C -1.012 174.516 175.328 0.333 0.000 0.986 -2 H CA -0.586 55.626 56.048 0.273 0.000 1.251 -2 H CB 0.844 30.715 29.762 0.181 0.000 1.493 -2 H HN 0.572 nan 8.280 nan 0.000 0.515 -1 H N 2.937 121.920 119.070 -0.145 0.000 2.511 -1 H HA 0.253 4.810 4.556 0.002 0.000 0.346 -1 H C -0.055 175.193 175.328 -0.132 0.000 1.128 -1 H CA -0.047 55.961 56.048 -0.066 0.000 1.342 -1 H CB 0.683 30.424 29.762 -0.035 0.000 1.470 -1 H HN 0.561 nan 8.280 nan 0.000 0.546 0 H N 0.758 119.760 119.070 -0.112 0.000 2.469 0 H HA 0.479 5.036 4.556 0.002 0.000 0.342 0 H C 0.466 175.764 175.328 -0.049 0.000 1.115 0 H CA -0.353 55.630 56.048 -0.108 0.000 1.204 0 H CB 1.644 31.354 29.762 -0.086 0.000 1.492 0 H HN 0.975 nan 8.280 nan 0.000 0.499 1 G N 3.122 111.925 108.800 0.004 0.000 2.663 1 G HA2 -0.186 3.775 3.960 0.002 0.000 0.686 1 G HA3 -0.186 3.775 3.960 0.002 0.000 0.686 1 G C -2.014 172.882 174.900 -0.006 0.000 1.288 1 G CA -0.641 44.457 45.100 -0.004 0.000 0.836 1 G HN 0.448 nan 8.290 nan 0.000 0.584 2 P HA -0.035 nan 4.420 nan 0.000 0.223 2 P C 0.772 178.071 177.300 -0.001 0.000 1.151 2 P CA 1.215 64.312 63.100 -0.005 0.000 0.787 2 P CB -0.135 31.562 31.700 -0.006 0.000 0.788 3 N N -0.560 118.146 118.700 0.009 0.000 2.725 3 N HA -0.138 4.603 4.740 0.002 0.000 0.251 3 N C -0.406 175.103 175.510 -0.002 0.000 1.031 3 N CA 1.510 54.567 53.050 0.012 0.000 0.720 3 N CB -1.711 36.779 38.487 0.005 0.000 0.930 3 N HN 0.425 nan 8.380 nan 0.000 0.543 4 T N -1.823 112.732 114.554 0.001 0.000 2.868 4 T HA 0.635 4.986 4.350 0.002 0.000 0.306 4 T C -0.719 173.984 174.700 0.005 0.000 1.224 4 T CA -0.630 61.471 62.100 0.001 0.000 1.012 4 T CB 1.116 69.984 68.868 0.001 0.000 1.221 4 T HN 0.309 nan 8.240 nan 0.000 0.499 5 N N 2.202 120.908 118.700 0.009 0.000 2.483 5 N HA 0.606 5.347 4.740 0.002 0.000 0.285 5 N C -2.285 173.238 175.510 0.021 0.000 1.210 5 N CA -1.925 51.132 53.050 0.011 0.000 0.931 5 N CB 0.599 39.092 38.487 0.011 0.000 1.220 5 N HN 0.222 nan 8.380 nan 0.000 0.542 6 P HA -0.121 nan 4.420 nan 0.000 0.216 6 P C 1.208 178.552 177.300 0.075 0.000 1.150 6 P CA 0.731 63.851 63.100 0.034 0.000 0.837 6 P CB 0.164 31.869 31.700 0.008 0.000 0.786 7 V N 0.519 120.470 119.914 0.060 0.000 2.233 7 V HA -0.285 3.836 4.120 0.002 0.000 0.247 7 V C 2.513 178.662 176.094 0.093 0.000 1.050 7 V CA 2.513 64.865 62.300 0.086 0.000 1.010 7 V CB -1.761 30.091 31.823 0.049 0.000 0.637 7 V HN 0.114 nan 8.190 nan 0.000 0.444 8 A N -0.362 122.488 122.820 0.049 0.000 1.930 8 A HA -0.032 4.289 4.320 0.002 0.000 0.217 8 A C 2.384 179.982 177.584 0.024 0.000 1.175 8 A CA 1.901 53.953 52.037 0.024 0.000 0.627 8 A CB -0.706 18.299 19.000 0.009 0.000 0.815 8 A HN 0.581 nan 8.150 nan 0.000 0.443 9 A N -1.159 121.690 122.820 0.049 0.000 1.902 9 A HA -0.177 4.144 4.320 0.002 0.000 0.217 9 A C 2.132 179.767 177.584 0.084 0.000 1.181 9 A CA 1.309 53.375 52.037 0.048 0.000 0.623 9 A CB -0.877 18.154 19.000 0.052 0.000 0.818 9 A HN 0.873 nan 8.150 nan 0.000 0.443 10 W N 0.926 122.183 121.300 -0.071 0.000 2.381 10 W HA -0.152 4.510 4.660 0.003 0.000 0.301 10 W C 2.087 178.576 176.519 -0.050 0.000 1.205 10 W CA 1.726 59.025 57.345 -0.078 0.000 1.285 10 W CB -0.153 29.261 29.460 -0.077 0.000 1.133 10 W HN 0.388 nan 8.180 nan 0.000 0.521 11 K N 0.891 121.184 120.400 -0.179 0.000 2.044 11 K HA -0.237 4.084 4.320 0.002 0.000 0.210 11 K C 2.167 178.619 176.600 -0.246 0.000 1.049 11 K CA 2.177 58.307 56.287 -0.261 0.000 0.927 11 K CB -0.558 31.881 32.500 -0.102 0.000 0.713 11 K HN 0.089 nan 8.250 nan 0.000 0.443 12 A N 1.339 124.067 122.820 -0.152 0.000 1.902 12 A HA -0.129 4.192 4.320 0.002 0.000 0.217 12 A C 2.166 179.663 177.584 -0.145 0.000 1.181 12 A CA 1.425 53.392 52.037 -0.117 0.000 0.623 12 A CB -0.572 18.388 19.000 -0.067 0.000 0.818 12 A HN 0.347 nan 8.150 nan 0.000 0.443 13 L N -0.858 120.228 121.223 -0.228 0.000 2.027 13 L HA -0.197 4.144 4.340 0.002 0.000 0.206 13 L C 2.646 179.404 176.870 -0.188 0.000 1.074 13 L CA 1.700 56.384 54.840 -0.260 0.000 0.745 13 L CB -0.517 41.248 42.059 -0.490 0.000 0.898 13 L HN 0.350 nan 8.230 nan 0.000 0.433 14 K N 0.212 120.264 120.400 -0.580 0.000 2.020 14 K HA -0.233 4.088 4.320 0.002 0.000 0.212 14 K C 2.024 178.519 176.600 -0.176 0.000 1.050 14 K CA 1.863 57.864 56.287 -0.476 0.000 0.929 14 K CB -0.148 31.940 32.500 -0.686 0.000 0.714 14 K HN 0.373 nan 8.250 nan 0.000 0.443 15 E N -0.548 119.552 120.200 -0.165 0.000 2.110 15 E HA -0.146 4.205 4.350 0.002 0.000 0.193 15 E C 2.095 178.682 176.600 -0.022 0.000 0.988 15 E CA 1.021 57.373 56.400 -0.080 0.000 0.804 15 E CB -0.156 29.496 29.700 -0.080 0.000 0.745 15 E HN 0.453 nan 8.360 nan 0.000 0.458 16 G N 1.467 110.270 108.800 0.005 0.000 2.418 16 G HA2 -0.320 3.641 3.960 0.002 0.000 0.217 16 G HA3 -0.320 3.641 3.960 0.002 0.000 0.217 16 G C 1.392 176.352 174.900 0.099 0.000 1.158 16 G CA 0.735 45.868 45.100 0.055 0.000 0.771 16 G HN 0.215 nan 8.290 nan 0.000 0.545 17 N N 0.733 119.513 118.700 0.134 0.000 2.166 17 N HA -0.103 4.638 4.740 0.002 0.000 0.186 17 N C 2.082 177.670 175.510 0.129 0.000 1.019 17 N CA 1.298 54.415 53.050 0.112 0.000 0.856 17 N CB -0.109 38.415 38.487 0.062 0.000 0.993 17 N HN 0.476 nan 8.380 nan 0.000 0.426 18 E N 0.363 120.599 120.200 0.061 0.000 2.077 18 E HA -0.144 4.207 4.350 0.002 0.000 0.193 18 E C 2.214 178.830 176.600 0.025 0.000 0.989 18 E CA 0.882 57.300 56.400 0.030 0.000 0.800 18 E CB -0.011 29.688 29.700 -0.002 0.000 0.746 18 E HN 0.367 nan 8.360 nan 0.000 0.452 19 R N -0.081 120.440 120.500 0.035 0.000 2.081 19 R HA -0.142 4.199 4.340 0.002 0.000 0.235 19 R C 2.283 178.608 176.300 0.041 0.000 1.131 19 R CA 1.341 57.452 56.100 0.019 0.000 0.960 19 R CB -0.370 29.934 30.300 0.007 0.000 0.856 19 R HN 0.195 nan 8.270 nan 0.000 0.436 20 F N 1.176 121.090 119.950 -0.060 0.000 2.113 20 F HA -0.144 4.384 4.527 0.002 0.000 0.297 20 F C 2.069 177.851 175.800 -0.030 0.000 1.103 20 F CA 1.053 59.020 58.000 -0.055 0.000 1.248 20 F CB -0.438 38.526 39.000 -0.062 0.000 0.999 20 F HN -0.304 nan 8.300 nan 0.000 0.475 21 V N 0.925 120.766 119.914 -0.122 0.000 2.282 21 V HA -0.346 3.775 4.120 0.002 0.000 0.249 21 V C 2.679 178.651 176.094 -0.204 0.000 1.057 21 V CA 2.047 64.225 62.300 -0.202 0.000 1.032 21 V CB -1.587 30.215 31.823 -0.036 0.000 0.645 21 V HN 0.501 nan 8.190 nan 0.000 0.447 22 A N -0.669 122.076 122.820 -0.125 0.000 2.239 22 A HA 0.289 4.611 4.320 0.002 0.000 0.209 22 A C 1.950 179.464 177.584 -0.117 0.000 1.171 22 A CA 1.055 53.033 52.037 -0.098 0.000 0.768 22 A CB -0.833 18.133 19.000 -0.058 0.000 0.790 22 A HN 1.355 nan 8.150 nan 0.000 0.478 23 G N -0.886 107.809 108.800 -0.176 0.000 2.198 23 G HA2 -0.253 3.708 3.960 0.002 0.000 0.260 23 G HA3 -0.253 3.708 3.960 0.002 0.000 0.260 23 G C 0.264 175.115 174.900 -0.082 0.000 1.025 23 G CA 0.378 45.389 45.100 -0.149 0.000 0.769 23 G HN 0.388 nan 8.290 nan 0.000 0.507 24 R N 0.103 120.560 120.500 -0.072 0.000 3.026 24 R HA 0.262 4.603 4.340 0.002 0.000 0.317 24 R C -2.458 173.800 176.300 -0.069 0.000 1.278 24 R CA -1.424 54.644 56.100 -0.053 0.000 1.407 24 R CB 0.844 31.120 30.300 -0.041 0.000 1.368 24 R HN 0.411 nan 8.270 nan 0.000 0.612 25 P HA 0.154 nan 4.420 nan 0.000 0.275 25 P C 0.109 177.246 177.300 -0.272 0.000 1.228 25 P CA -0.180 62.786 63.100 -0.223 0.000 0.786 25 P CB 1.261 32.713 31.700 -0.413 0.000 0.927 26 Q N -0.070 119.608 119.800 -0.204 0.000 2.354 26 Q HA -0.037 4.304 4.340 0.002 0.000 0.203 26 Q C -0.212 175.753 176.000 -0.058 0.000 0.933 26 Q CA 0.237 55.977 55.803 -0.105 0.000 0.901 26 Q CB -0.472 28.233 28.738 -0.054 0.000 1.007 26 Q HN 0.647 nan 8.270 nan 0.000 0.495 27 H N -0.543 118.534 119.070 0.011 0.000 2.677 27 H HA -0.134 4.423 4.556 0.002 0.000 0.321 27 H C -2.357 172.954 175.328 -0.028 0.000 1.171 27 H CA -0.112 55.935 56.048 -0.001 0.000 1.139 27 H CB -1.188 28.577 29.762 0.005 0.000 1.515 27 H HN 0.346 nan 8.280 nan 0.000 0.423 28 P HA 0.139 nan 4.420 nan 0.000 0.276 28 P C 0.178 177.414 177.300 -0.106 0.000 1.261 28 P CA -0.177 62.896 63.100 -0.044 0.000 0.800 28 P CB 1.212 32.876 31.700 -0.059 0.000 1.066 29 S N -0.942 114.598 115.700 -0.267 0.000 3.614 29 S HA -0.179 4.292 4.470 0.002 0.000 0.360 29 S C 0.608 175.064 174.600 -0.239 0.000 1.023 29 S CA 1.267 59.102 58.200 -0.610 0.000 1.114 29 S CB -2.182 60.731 63.200 -0.478 0.000 0.907 29 S HN 0.806 nan 8.310 nan 0.000 0.470 30 Q N -1.178 118.573 119.800 -0.082 0.000 2.023 30 Q HA 0.301 4.642 4.340 0.002 0.000 0.221 30 Q C 0.055 176.086 176.000 0.051 0.000 0.806 30 Q CA 0.109 55.935 55.803 0.039 0.000 1.052 30 Q CB 0.422 29.178 28.738 0.030 0.000 1.229 30 Q HN 0.580 nan 8.270 nan 0.000 0.440 31 S N -0.652 115.084 115.700 0.059 0.000 2.600 31 S HA 0.237 4.708 4.470 0.002 0.000 0.265 31 S C 1.329 175.977 174.600 0.080 0.000 1.325 31 S CA -0.307 57.930 58.200 0.061 0.000 1.002 31 S CB 1.435 64.671 63.200 0.058 0.000 0.921 31 S HN 0.113 nan 8.310 nan 0.000 0.554 32 V N 1.293 121.237 119.914 0.051 0.000 2.392 32 V HA -0.157 3.965 4.120 0.002 0.000 0.249 32 V C 2.304 178.425 176.094 0.045 0.000 1.059 32 V CA 2.239 64.563 62.300 0.041 0.000 1.051 32 V CB -0.916 30.922 31.823 0.024 0.000 0.658 32 V HN 0.871 nan 8.190 nan 0.000 0.455 33 D N -1.066 119.367 120.400 0.056 0.000 2.103 33 D HA -0.164 4.477 4.640 0.002 0.000 0.199 33 D C 2.061 178.401 176.300 0.066 0.000 0.978 33 D CA 1.744 55.775 54.000 0.052 0.000 0.829 33 D CB -0.143 40.689 40.800 0.052 0.000 0.981 33 D HN 0.656 nan 8.370 nan 0.000 0.464 34 H N 0.870 119.947 119.070 0.013 0.000 2.357 34 H HA -0.005 4.552 4.556 0.002 0.000 0.301 34 H C 2.173 177.510 175.328 0.016 0.000 1.082 34 H CA 1.816 57.873 56.048 0.016 0.000 1.342 34 H CB 0.137 29.910 29.762 0.018 0.000 1.389 34 H HN -0.089 nan 8.280 nan 0.000 0.511 35 R N 0.197 120.751 120.500 0.090 0.000 2.096 35 R HA -0.175 4.167 4.340 0.002 0.000 0.240 35 R C 2.389 178.672 176.300 -0.028 0.000 1.139 35 R CA 1.507 57.628 56.100 0.035 0.000 0.952 35 R CB -0.572 29.765 30.300 0.061 0.000 0.854 35 R HN 0.427 nan 8.270 nan 0.000 0.436 36 A N 0.090 122.899 122.820 -0.019 0.000 1.940 36 A HA -0.090 4.231 4.320 0.002 0.000 0.219 36 A C 2.285 179.837 177.584 -0.053 0.000 1.176 36 A CA 1.693 53.715 52.037 -0.026 0.000 0.631 36 A CB -1.117 17.876 19.000 -0.012 0.000 0.814 36 A HN 0.608 nan 8.150 nan 0.000 0.446 37 G N -0.968 107.777 108.800 -0.091 0.000 2.679 37 G HA2 0.070 4.031 3.960 0.002 0.000 0.212 37 G HA3 0.070 4.031 3.960 0.002 0.000 0.212 37 G C 1.293 176.121 174.900 -0.120 0.000 1.137 37 G CA 0.631 45.665 45.100 -0.109 0.000 0.787 37 G HN 0.451 nan 8.290 nan 0.000 0.534 38 L N 0.153 121.300 121.223 -0.127 0.000 2.446 38 L HA 0.191 4.532 4.340 0.002 0.000 0.219 38 L C 3.078 179.926 176.870 -0.037 0.000 1.116 38 L CA 0.427 55.213 54.840 -0.089 0.000 0.844 38 L CB -0.022 41.987 42.059 -0.083 0.000 0.970 38 L HN 0.247 nan 8.230 nan 0.000 0.457 39 A N 0.512 123.312 122.820 -0.033 0.000 2.024 39 A HA -0.198 4.123 4.320 0.002 0.000 0.220 39 A C 2.483 180.059 177.584 -0.014 0.000 1.164 39 A CA 1.702 53.729 52.037 -0.017 0.000 0.643 39 A CB -0.415 18.575 19.000 -0.018 0.000 0.806 39 A HN 0.398 nan 8.150 nan 0.000 0.451 40 A N -1.495 121.311 122.820 -0.023 0.000 1.969 40 A HA 0.435 4.756 4.320 0.002 0.000 0.218 40 A C 1.339 178.925 177.584 0.003 0.000 1.169 40 A CA 1.684 53.708 52.037 -0.022 0.000 0.635 40 A CB -0.545 18.428 19.000 -0.046 0.000 0.810 40 A HN 1.815 nan 8.150 nan 0.000 0.445 41 G N -1.721 107.085 108.800 0.010 0.000 2.336 41 G HA2 0.454 4.415 3.960 0.002 0.000 0.300 41 G HA3 0.454 4.415 3.960 0.002 0.000 0.300 41 G C -1.342 173.571 174.900 0.022 0.000 1.375 41 G CA -0.266 44.846 45.100 0.020 0.000 0.885 41 G HN 0.807 nan 8.290 nan 0.000 0.599 42 Q N -0.769 119.052 119.800 0.034 0.000 2.337 42 Q HA 0.775 5.116 4.340 0.002 0.000 0.266 42 Q C -0.923 175.095 176.000 0.030 0.000 1.023 42 Q CA -0.993 54.840 55.803 0.050 0.000 0.829 42 Q CB 2.549 31.346 28.738 0.099 0.000 1.306 42 Q HN 0.372 nan 8.270 nan 0.000 0.449 43 K N 2.253 122.673 120.400 0.032 0.000 3.237 43 K HA 0.310 4.631 4.320 0.002 0.000 0.197 43 K C -2.458 174.163 176.600 0.036 0.000 1.133 43 K CA -1.564 54.733 56.287 0.015 0.000 0.944 43 K CB 1.034 33.534 32.500 -0.001 0.000 0.952 43 K HN 0.578 nan 8.250 nan 0.000 0.515 44 P HA -0.031 nan 4.420 nan 0.000 0.270 44 P C 0.511 177.836 177.300 0.042 0.000 1.223 44 P CA 0.243 63.387 63.100 0.073 0.000 0.785 44 P CB 0.915 32.694 31.700 0.132 0.000 0.923 45 T N -2.630 111.946 114.554 0.037 0.000 3.054 45 T HA 0.561 4.912 4.350 0.002 0.000 0.255 45 T C 0.441 175.153 174.700 0.019 0.000 1.035 45 T CA -0.056 62.056 62.100 0.019 0.000 0.941 45 T CB 0.000 68.876 68.868 0.013 0.000 1.026 45 T HN 0.663 nan 8.240 nan 0.000 0.533 46 A N 0.351 123.191 122.820 0.033 0.000 2.612 46 A HA 0.739 5.060 4.320 0.002 0.000 0.293 46 A C -1.421 176.214 177.584 0.086 0.000 1.075 46 A CA -0.744 51.314 52.037 0.035 0.000 0.680 46 A CB 1.613 20.613 19.000 0.000 0.000 1.279 46 A HN 0.602 nan 8.150 nan 0.000 0.411 47 V N 1.925 121.899 119.914 0.100 0.000 2.417 47 V HA 0.687 4.808 4.120 0.002 0.000 0.291 47 V C -1.268 174.915 176.094 0.148 0.000 1.024 47 V CA -0.626 61.790 62.300 0.193 0.000 0.861 47 V CB 0.962 32.931 31.823 0.243 0.000 0.985 47 V HN 0.670 nan 8.190 nan 0.000 0.436 48 I N 7.942 128.604 120.570 0.153 0.000 2.331 48 I HA 0.385 4.556 4.170 0.002 0.000 0.292 48 I C -0.437 175.825 176.117 0.242 0.000 0.998 48 I CA -0.417 60.969 61.300 0.144 0.000 1.267 48 I CB 1.111 39.177 38.000 0.110 0.000 1.386 48 I HN 0.620 nan 8.210 nan 0.000 0.476 49 F N 6.847 126.825 119.950 0.047 0.000 2.325 49 F HA 0.785 5.313 4.527 0.001 0.000 0.369 49 F C 0.257 176.085 175.800 0.048 0.000 1.095 49 F CA -0.936 57.094 58.000 0.050 0.000 1.082 49 F CB 0.472 39.494 39.000 0.037 0.000 1.289 49 F HN 0.438 nan 8.300 nan 0.000 0.462 50 G N 3.492 112.284 108.800 -0.012 0.000 2.685 50 G HA2 0.430 4.391 3.960 0.002 0.000 0.298 50 G HA3 0.430 4.391 3.960 0.002 0.000 0.298 50 G C -1.285 173.606 174.900 -0.014 0.000 1.277 50 G CA -0.774 44.297 45.100 -0.047 0.000 0.986 50 G HN 0.752 nan 8.290 nan 0.000 0.487 51 C N 0.177 119.537 119.300 0.100 0.000 2.652 51 C HA 0.503 4.964 4.460 0.002 0.000 0.412 51 C C 2.146 177.159 174.990 0.038 0.000 1.294 51 C CA 0.337 59.420 59.018 0.108 0.000 2.127 51 C CB 0.356 28.243 27.740 0.246 0.000 2.691 51 C HN 0.921 nan 8.230 nan 0.000 0.615 52 A N 2.822 125.668 122.820 0.042 0.000 2.121 52 A HA 0.003 4.324 4.320 0.002 0.000 0.218 52 A C 1.120 178.699 177.584 -0.009 0.000 1.154 52 A CA 0.751 52.800 52.037 0.020 0.000 0.679 52 A CB -0.560 18.460 19.000 0.033 0.000 0.795 52 A HN 0.983 nan 8.150 nan 0.000 0.458 53 D N 0.930 121.320 120.400 -0.016 0.000 2.752 53 D HA -0.077 4.564 4.640 0.002 0.000 0.225 53 D C 1.476 177.725 176.300 -0.084 0.000 1.104 53 D CA 0.930 54.895 54.000 -0.059 0.000 0.832 53 D CB 0.607 41.299 40.800 -0.181 0.000 1.161 53 D HN 0.401 nan 8.370 nan 0.000 0.505 54 S N 3.876 119.549 115.700 -0.046 0.000 2.537 54 S HA -0.154 4.317 4.470 0.002 0.000 0.240 54 S C 1.434 176.006 174.600 -0.047 0.000 0.981 54 S CA 0.676 58.852 58.200 -0.039 0.000 0.948 54 S CB 0.047 63.238 63.200 -0.015 0.000 0.759 54 S HN 0.572 nan 8.310 nan 0.000 0.531 55 R N 0.201 120.663 120.500 -0.063 0.000 2.312 55 R HA 0.268 4.609 4.340 0.002 0.000 0.205 55 R C -0.188 176.064 176.300 -0.080 0.000 0.904 55 R CA 0.216 56.303 56.100 -0.021 0.000 1.052 55 R CB 0.457 30.782 30.300 0.042 0.000 1.014 55 R HN 0.343 nan 8.270 nan 0.000 0.503 56 V N 1.395 121.181 119.914 -0.212 0.000 2.622 56 V HA 0.332 4.453 4.120 0.002 0.000 0.296 56 V C 0.089 175.992 176.094 -0.318 0.000 1.174 56 V CA -0.699 61.377 62.300 -0.374 0.000 1.391 56 V CB 0.566 32.177 31.823 -0.355 0.000 1.553 56 V HN 0.135 nan 8.190 nan 0.000 0.581 57 A N 1.181 123.825 122.820 -0.294 0.000 2.457 57 A HA 0.639 4.960 4.320 0.002 0.000 0.298 57 A C 1.672 179.098 177.584 -0.264 0.000 1.288 57 A CA 0.515 52.422 52.037 -0.216 0.000 0.956 57 A CB 0.324 19.230 19.000 -0.158 0.000 1.135 57 A HN 0.842 nan 8.150 nan 0.000 0.535 58 A N 2.868 125.593 122.820 -0.158 0.000 1.892 58 A HA -0.190 4.132 4.320 0.002 0.000 0.218 58 A C 1.801 179.390 177.584 0.009 0.000 1.188 58 A CA 2.171 54.179 52.037 -0.048 0.000 0.631 58 A CB -0.439 18.600 19.000 0.065 0.000 0.822 58 A HN 0.764 nan 8.150 nan 0.000 0.447 59 E N -0.151 120.038 120.200 -0.019 0.000 2.110 59 E HA -0.110 4.241 4.350 0.002 0.000 0.193 59 E C 1.801 178.356 176.600 -0.074 0.000 0.988 59 E CA 1.266 57.665 56.400 -0.002 0.000 0.804 59 E CB -0.316 29.384 29.700 0.001 0.000 0.745 59 E HN 0.729 nan 8.360 nan 0.000 0.458 60 I N 1.072 121.535 120.570 -0.178 0.000 2.233 60 I HA -0.185 3.986 4.170 0.002 0.000 0.243 60 I C 2.416 178.134 176.117 -0.665 0.000 1.093 60 I CA 0.897 62.037 61.300 -0.267 0.000 1.380 60 I CB -0.383 37.492 38.000 -0.208 0.000 1.067 60 I HN 0.172 nan 8.210 nan 0.000 0.413 61 I N -1.612 118.386 120.570 -0.953 0.000 2.493 61 I HA -0.205 3.966 4.170 0.002 0.000 0.254 61 I C 1.543 177.100 176.117 -0.933 0.000 1.160 61 I CA 1.749 62.133 61.300 -1.526 0.000 1.445 61 I CB -0.422 36.735 38.000 -1.405 0.000 1.086 61 I HN 0.019 nan 8.210 nan 0.000 0.433 62 F N 1.943 121.697 119.950 -0.326 0.000 2.693 62 F HA 0.199 4.727 4.527 0.002 0.000 0.303 62 F C 0.554 176.286 175.800 -0.113 0.000 1.097 62 F CA -0.373 57.536 58.000 -0.151 0.000 1.330 62 F CB -0.739 38.202 39.000 -0.098 0.000 1.067 62 F HN 0.123 nan 8.300 nan 0.000 0.565 63 D N 1.463 121.845 120.400 -0.030 0.000 2.740 63 D HA -0.200 4.441 4.640 0.002 0.000 0.231 63 D C -0.005 176.305 176.300 0.018 0.000 1.194 63 D CA 0.477 54.470 54.000 -0.012 0.000 0.673 63 D CB -0.301 40.498 40.800 -0.002 0.000 0.995 63 D HN 0.186 nan 8.370 nan 0.000 0.411 64 Q N -0.421 119.401 119.800 0.036 0.000 2.252 64 Q HA 0.796 5.137 4.340 0.002 0.000 0.256 64 Q C 0.898 176.914 176.000 0.027 0.000 1.020 64 Q CA -0.225 55.597 55.803 0.031 0.000 0.913 64 Q CB 1.379 30.144 28.738 0.044 0.000 1.286 64 Q HN 0.292 nan 8.270 nan 0.000 0.480 65 G N -0.535 108.275 108.800 0.017 0.000 3.211 65 G HA2 0.603 4.564 3.960 0.002 0.000 0.167 65 G HA3 0.603 4.564 3.960 0.002 0.000 0.167 65 G C -0.848 174.082 174.900 0.050 0.000 1.212 65 G CA -0.758 44.355 45.100 0.021 0.000 0.928 65 G HN 0.336 nan 8.290 nan 0.000 0.607 66 L N 0.561 121.835 121.223 0.084 0.000 2.371 66 L HA 0.479 4.821 4.340 0.002 0.000 0.272 66 L C 1.495 178.469 176.870 0.173 0.000 1.124 66 L CA 0.733 55.645 54.840 0.119 0.000 0.816 66 L CB 1.163 43.305 42.059 0.137 0.000 1.129 66 L HN 1.052 nan 8.230 nan 0.000 0.448 67 G N 1.071 109.946 108.800 0.126 0.000 2.179 67 G HA2 -0.253 3.708 3.960 0.002 0.000 0.260 67 G HA3 -0.253 3.708 3.960 0.002 0.000 0.260 67 G C 0.537 175.507 174.900 0.115 0.000 0.977 67 G CA 0.333 45.508 45.100 0.125 0.000 0.641 67 G HN 0.714 nan 8.290 nan 0.000 0.533 68 D N -0.131 120.328 120.400 0.098 0.000 2.338 68 D HA 0.210 4.851 4.640 0.002 0.000 0.224 68 D C 1.666 178.007 176.300 0.068 0.000 0.967 68 D CA 1.436 55.478 54.000 0.071 0.000 0.896 68 D CB 0.088 40.916 40.800 0.047 0.000 1.028 68 D HN 0.723 nan 8.370 nan 0.000 0.493 69 M N -1.103 118.546 119.600 0.080 0.000 2.326 69 M HA 0.397 4.878 4.480 0.002 0.000 0.292 69 M C -1.039 175.354 176.300 0.155 0.000 1.081 69 M CA -0.937 54.424 55.300 0.102 0.000 0.919 69 M CB 2.525 35.158 32.600 0.055 0.000 1.634 69 M HN -0.289 nan 8.290 nan 0.000 0.451 70 F N 3.177 123.148 119.950 0.036 0.000 2.495 70 F HA 0.551 5.079 4.527 0.002 0.000 0.365 70 F C -0.983 174.847 175.800 0.049 0.000 1.090 70 F CA 0.182 58.210 58.000 0.046 0.000 1.235 70 F CB 0.849 39.887 39.000 0.063 0.000 1.119 70 F HN 0.440 nan 8.300 nan 0.000 0.562 71 V N 6.966 126.720 119.914 -0.266 0.000 2.483 71 V HA 0.448 4.569 4.120 0.002 0.000 0.297 71 V C -0.898 175.103 176.094 -0.155 0.000 1.027 71 V CA -0.805 61.431 62.300 -0.107 0.000 0.855 71 V CB 1.631 33.415 31.823 -0.065 0.000 0.995 71 V HN 0.547 nan 8.190 nan 0.000 0.424 72 V N 5.970 125.912 119.914 0.047 0.000 2.487 72 V HA 0.648 4.769 4.120 0.002 0.000 0.298 72 V C -0.225 176.047 176.094 0.296 0.000 1.028 72 V CA -0.712 61.659 62.300 0.119 0.000 0.860 72 V CB 1.947 33.846 31.823 0.127 0.000 0.991 72 V HN 0.861 nan 8.190 nan 0.000 0.427 73 R N 2.381 123.008 120.500 0.212 0.000 2.533 73 R HA 0.729 5.070 4.340 0.002 0.000 0.288 73 R C -0.698 175.708 176.300 0.177 0.000 1.039 73 R CA -0.490 55.721 56.100 0.185 0.000 0.909 73 R CB 2.541 32.887 30.300 0.076 0.000 1.195 73 R HN 0.915 nan 8.270 nan 0.000 0.438 74 T N -1.380 113.292 114.554 0.196 0.000 2.865 74 T HA 0.683 5.035 4.350 0.002 0.000 0.294 74 T C -0.234 174.521 174.700 0.091 0.000 1.119 74 T CA -0.965 61.227 62.100 0.154 0.000 1.007 74 T CB 1.800 70.804 68.868 0.227 0.000 1.225 74 T HN 0.537 nan 8.240 nan 0.000 0.515 75 A N 0.212 123.074 122.820 0.069 0.000 2.522 75 A HA 0.545 4.866 4.320 0.002 0.000 0.256 75 A C 1.631 179.219 177.584 0.007 0.000 1.086 75 A CA 0.351 52.414 52.037 0.043 0.000 0.763 75 A CB -1.470 17.552 19.000 0.038 0.000 1.024 75 A HN 2.461 nan 8.150 nan 0.000 0.502 76 G N 3.260 112.039 108.800 -0.035 0.000 2.179 76 G HA2 -0.180 3.781 3.960 0.002 0.000 0.257 76 G HA3 -0.180 3.781 3.960 0.002 0.000 0.257 76 G C 0.343 174.983 174.900 -0.434 0.000 1.010 76 G CA 1.065 46.049 45.100 -0.194 0.000 0.736 76 G HN 2.934 nan 8.290 nan 0.000 0.513 77 H N -3.746 115.288 119.070 -0.060 0.000 2.484 77 H HA -0.041 4.515 4.556 0.002 0.000 0.321 77 H C 0.528 175.802 175.328 -0.090 0.000 1.065 77 H CA 1.251 57.039 56.048 -0.434 0.000 1.118 77 H CB -2.604 26.587 29.762 -0.953 0.000 1.511 77 H HN 1.741 nan 8.280 nan 0.000 0.403 78 V N -1.824 118.199 119.914 0.183 0.000 2.834 78 V HA 0.525 4.646 4.120 0.002 0.000 0.301 78 V C 0.964 177.305 176.094 0.412 0.000 1.066 78 V CA -0.773 61.701 62.300 0.290 0.000 1.052 78 V CB 1.438 33.368 31.823 0.179 0.000 1.021 78 V HN 0.402 nan 8.190 nan 0.000 0.480 79 I N 4.461 125.219 120.570 0.313 0.000 2.377 79 I HA 0.567 4.738 4.170 0.002 0.000 0.293 79 I C -0.257 175.934 176.117 0.124 0.000 0.987 79 I CA -0.196 61.233 61.300 0.214 0.000 1.185 79 I CB 1.527 39.623 38.000 0.160 0.000 1.341 79 I HN 1.047 nan 8.210 nan 0.000 0.455 80 D N 2.704 123.151 120.400 0.079 0.000 3.076 80 D HA 0.158 4.799 4.640 0.002 0.000 0.301 80 D C 0.749 177.060 176.300 0.019 0.000 1.260 80 D CA -0.186 53.844 54.000 0.050 0.000 1.027 80 D CB 0.290 41.126 40.800 0.060 0.000 1.370 80 D HN 0.352 nan 8.370 nan 0.000 0.602 81 S N -0.547 115.164 115.700 0.019 0.000 2.402 81 S HA -0.015 4.457 4.470 0.002 0.000 0.229 81 S C 2.028 176.628 174.600 0.001 0.000 1.021 81 S CA 1.247 59.452 58.200 0.008 0.000 0.974 81 S CB -0.799 62.409 63.200 0.013 0.000 0.800 81 S HN 0.684 nan 8.310 nan 0.000 0.484 82 A N 1.454 124.276 122.820 0.003 0.000 1.929 82 A HA 0.169 4.490 4.320 0.002 0.000 0.216 82 A C 2.368 179.943 177.584 -0.014 0.000 1.176 82 A CA 1.267 53.303 52.037 -0.001 0.000 0.628 82 A CB -0.984 18.015 19.000 -0.002 0.000 0.816 82 A HN 0.418 nan 8.150 nan 0.000 0.444 83 V N -0.224 119.672 119.914 -0.030 0.000 2.255 83 V HA -0.233 3.888 4.120 0.002 0.000 0.247 83 V C 2.480 178.477 176.094 -0.162 0.000 1.051 83 V CA 2.012 64.248 62.300 -0.107 0.000 1.018 83 V CB -0.726 31.028 31.823 -0.115 0.000 0.641 83 V HN 0.540 nan 8.190 nan 0.000 0.445 84 L N 1.166 122.322 121.223 -0.113 0.000 2.046 84 L HA -0.029 4.312 4.340 0.002 0.000 0.208 84 L C 2.411 179.253 176.870 -0.046 0.000 1.077 84 L CA 2.351 57.131 54.840 -0.099 0.000 0.747 84 L CB -1.539 40.486 42.059 -0.057 0.000 0.896 84 L HN 0.318 nan 8.230 nan 0.000 0.432 85 G N -1.925 106.869 108.800 -0.010 0.000 2.422 85 G HA2 -0.243 3.718 3.960 0.002 0.000 0.218 85 G HA3 -0.243 3.718 3.960 0.002 0.000 0.218 85 G C 1.602 176.551 174.900 0.082 0.000 1.146 85 G CA 0.943 46.062 45.100 0.031 0.000 0.769 85 G HN 0.479 nan 8.290 nan 0.000 0.547 86 S N 0.645 116.394 115.700 0.082 0.000 2.356 86 S HA -0.077 4.394 4.470 0.002 0.000 0.223 86 S C 2.266 177.020 174.600 0.258 0.000 1.032 86 S CA 1.100 59.425 58.200 0.208 0.000 1.005 86 S CB -0.239 63.048 63.200 0.145 0.000 0.867 86 S HN 0.386 nan 8.310 nan 0.000 0.449 87 I N 1.551 122.167 120.570 0.077 0.000 2.252 87 I HA -0.153 4.018 4.170 0.002 0.000 0.245 87 I C 2.553 178.659 176.117 -0.018 0.000 1.102 87 I CA 1.172 62.489 61.300 0.029 0.000 1.385 87 I CB -0.354 37.582 38.000 -0.106 0.000 1.064 87 I HN 0.288 nan 8.210 nan 0.000 0.414 88 E N -0.073 120.117 120.200 -0.017 0.000 2.153 88 E HA -0.263 4.088 4.350 0.002 0.000 0.194 88 E C 2.036 178.601 176.600 -0.059 0.000 0.988 88 E CA 1.210 57.587 56.400 -0.039 0.000 0.811 88 E CB -0.163 29.524 29.700 -0.022 0.000 0.746 88 E HN 0.537 nan 8.360 nan 0.000 0.466 89 Y N 1.173 121.393 120.300 -0.134 0.000 2.145 89 Y HA -0.258 4.293 4.550 0.002 0.000 0.286 89 Y C 2.266 177.941 175.900 -0.375 0.000 1.145 89 Y CA 1.705 59.688 58.100 -0.195 0.000 1.148 89 Y CB -0.177 38.208 38.460 -0.125 0.000 0.981 89 Y HN -0.007 nan 8.280 nan 0.000 0.507 90 A N -0.984 121.585 122.820 -0.419 0.000 1.930 90 A HA -0.102 4.219 4.320 0.002 0.000 0.217 90 A C 2.271 179.660 177.584 -0.326 0.000 1.175 90 A CA 1.704 53.379 52.037 -0.605 0.000 0.627 90 A CB -1.147 17.428 19.000 -0.707 0.000 0.815 90 A HN 0.347 nan 8.150 nan 0.000 0.443 91 V N 0.190 119.971 119.914 -0.222 0.000 2.379 91 V HA -0.169 3.952 4.120 0.002 0.000 0.245 91 V C 2.899 178.894 176.094 -0.166 0.000 1.044 91 V CA 2.395 64.605 62.300 -0.151 0.000 1.036 91 V CB -0.782 30.980 31.823 -0.101 0.000 0.664 91 V HN 0.843 nan 8.190 nan 0.000 0.453 92 T N -3.835 110.595 114.554 -0.207 0.000 3.034 92 T HA 0.067 4.418 4.350 0.002 0.000 0.248 92 T C 1.589 176.132 174.700 -0.261 0.000 1.040 92 T CA 1.037 63.021 62.100 -0.194 0.000 1.107 92 T CB 0.498 69.273 68.868 -0.155 0.000 0.932 92 T HN 0.175 nan 8.240 nan 0.000 0.474 93 V N 1.084 120.734 119.914 -0.439 0.000 2.672 93 V HA 0.333 4.454 4.120 0.002 0.000 0.242 93 V C 2.320 178.186 176.094 -0.381 0.000 1.059 93 V CA 0.716 62.708 62.300 -0.514 0.000 1.081 93 V CB -0.286 30.893 31.823 -1.073 0.000 0.752 93 V HN 0.386 nan 8.190 nan 0.000 0.472 94 L N -0.144 120.841 121.223 -0.396 0.000 2.567 94 L HA 0.271 4.612 4.340 0.002 0.000 0.225 94 L C 0.447 177.224 176.870 -0.155 0.000 1.119 94 L CA 0.244 54.946 54.840 -0.230 0.000 0.871 94 L CB -0.755 41.174 42.059 -0.217 0.000 1.036 94 L HN 0.440 nan 8.230 nan 0.000 0.459 95 N N -0.101 118.501 118.700 -0.163 0.000 2.725 95 N HA -0.156 4.585 4.740 0.002 0.000 0.251 95 N C -0.005 175.457 175.510 -0.080 0.000 1.031 95 N CA 0.376 53.362 53.050 -0.107 0.000 0.720 95 N CB -1.338 37.105 38.487 -0.073 0.000 0.930 95 N HN 0.299 nan 8.380 nan 0.000 0.543 96 V N -1.746 118.114 119.914 -0.091 0.000 2.655 96 V HA 0.276 4.397 4.120 0.002 0.000 0.300 96 V C -0.808 175.264 176.094 -0.036 0.000 1.044 96 V CA -0.856 61.413 62.300 -0.052 0.000 1.095 96 V CB 1.193 32.991 31.823 -0.042 0.000 0.952 96 V HN 0.056 nan 8.190 nan 0.000 0.485 97 P HA 0.214 nan 4.420 nan 0.000 0.249 97 P C -0.323 176.974 177.300 -0.006 0.000 1.229 97 P CA 0.236 63.330 63.100 -0.011 0.000 0.788 97 P CB 0.339 32.039 31.700 -0.001 0.000 1.072 98 L N -0.021 121.200 121.223 -0.003 0.000 2.493 98 L HA 0.472 4.813 4.340 0.002 0.000 0.265 98 L C -1.220 175.652 176.870 0.003 0.000 0.954 98 L CA -0.967 53.872 54.840 -0.001 0.000 0.844 98 L CB 2.203 44.276 42.059 0.023 0.000 1.302 98 L HN -0.288 nan 8.230 nan 0.000 0.405 99 I N 5.091 125.658 120.570 -0.005 0.000 2.354 99 I HA 0.489 4.660 4.170 0.002 0.000 0.292 99 I C -0.743 175.375 176.117 0.002 0.000 0.989 99 I CA -0.879 60.432 61.300 0.018 0.000 1.188 99 I CB 1.850 39.862 38.000 0.020 0.000 1.342 99 I HN 0.218 nan 8.210 nan 0.000 0.457 100 V N 7.369 127.299 119.914 0.028 0.000 2.357 100 V HA 0.265 4.386 4.120 0.002 0.000 0.284 100 V C 0.055 176.178 176.094 0.047 0.000 1.018 100 V CA -0.713 61.594 62.300 0.012 0.000 0.841 100 V CB 1.684 33.510 31.823 0.006 0.000 0.991 100 V HN 0.378 nan 8.190 nan 0.000 0.437 101 V N 6.720 126.628 119.914 -0.009 0.000 2.385 101 V HA 0.290 4.411 4.120 0.002 0.000 0.269 101 V C -0.104 175.899 176.094 -0.152 0.000 1.043 101 V CA -0.294 61.937 62.300 -0.115 0.000 0.906 101 V CB 1.309 33.023 31.823 -0.182 0.000 0.995 101 V HN 0.640 nan 8.190 nan 0.000 0.467 102 L N 6.718 127.845 121.223 -0.160 0.000 2.297 102 L HA 0.779 5.121 4.340 0.002 0.000 0.277 102 L C 0.553 177.442 176.870 0.032 0.000 1.040 102 L CA 0.401 55.251 54.840 0.016 0.000 0.867 102 L CB 0.598 42.736 42.059 0.131 0.000 1.244 102 L HN 0.603 nan 8.230 nan 0.000 0.433 103 G N 2.685 111.541 108.800 0.093 0.000 2.537 103 G HA2 0.609 4.570 3.960 0.002 0.000 0.297 103 G HA3 0.609 4.570 3.960 0.002 0.000 0.297 103 G C -1.164 173.952 174.900 0.360 0.000 1.310 103 G CA -0.122 45.163 45.100 0.309 0.000 1.027 103 G HN 0.924 nan 8.290 nan 0.000 0.505 104 H N -2.584 116.614 119.070 0.214 0.000 2.967 104 H HA 0.452 5.009 4.556 0.002 0.000 0.318 104 H C -1.119 174.290 175.328 0.135 0.000 1.375 104 H CA -0.930 55.237 56.048 0.197 0.000 1.132 104 H CB 0.991 30.914 29.762 0.269 0.000 1.848 104 H HN 0.533 nan 8.280 nan 0.000 0.524 105 D N 0.178 120.623 120.400 0.075 0.000 2.354 105 D HA 0.219 4.860 4.640 0.002 0.000 0.247 105 D C 0.166 176.488 176.300 0.037 0.000 1.138 105 D CA 0.253 54.252 54.000 -0.001 0.000 0.958 105 D CB 1.472 42.288 40.800 0.027 0.000 1.144 105 D HN 0.858 nan 8.370 nan 0.000 0.458 106 S N -0.209 115.491 115.700 0.001 0.000 3.641 106 S HA -0.227 4.244 4.470 0.002 0.000 0.346 106 S C -0.098 174.530 174.600 0.047 0.000 1.074 106 S CA 0.229 58.457 58.200 0.046 0.000 1.026 106 S CB -2.015 61.245 63.200 0.099 0.000 0.908 106 S HN 0.728 nan 8.310 nan 0.000 0.479 107 C N 1.806 121.009 119.300 -0.162 0.000 2.555 107 C HA 0.582 5.043 4.460 0.002 0.000 0.385 107 C C 2.238 177.206 174.990 -0.037 0.000 1.296 107 C CA 0.148 59.062 59.018 -0.173 0.000 1.757 107 C CB -0.658 26.850 27.740 -0.387 0.000 2.445 107 C HN 0.856 nan 8.230 nan 0.000 0.571 108 G N 4.117 112.939 108.800 0.036 0.000 2.442 108 G HA2 -0.129 3.832 3.960 0.002 0.000 0.219 108 G HA3 -0.129 3.832 3.960 0.002 0.000 0.219 108 G C 1.641 176.524 174.900 -0.028 0.000 1.141 108 G CA 1.021 46.129 45.100 0.014 0.000 0.763 108 G HN 1.010 nan 8.290 nan 0.000 0.554 109 A N 0.058 122.851 122.820 -0.045 0.000 1.897 109 A HA 0.148 4.469 4.320 0.002 0.000 0.215 109 A C 2.591 180.083 177.584 -0.154 0.000 1.181 109 A CA 1.658 53.641 52.037 -0.090 0.000 0.620 109 A CB -0.570 18.370 19.000 -0.099 0.000 0.821 109 A HN 0.240 nan 8.150 nan 0.000 0.443 110 V N 0.896 120.703 119.914 -0.177 0.000 2.343 110 V HA -0.268 3.853 4.120 0.002 0.000 0.247 110 V C 2.416 178.425 176.094 -0.143 0.000 1.051 110 V CA 2.339 64.523 62.300 -0.193 0.000 1.036 110 V CB -1.136 30.603 31.823 -0.140 0.000 0.654 110 V HN 0.737 nan 8.190 nan 0.000 0.451 111 N N 0.495 119.139 118.700 -0.094 0.000 2.120 111 N HA -0.147 4.594 4.740 0.002 0.000 0.188 111 N C 1.746 177.207 175.510 -0.081 0.000 1.024 111 N CA 1.632 54.640 53.050 -0.070 0.000 0.852 111 N CB -0.319 38.146 38.487 -0.036 0.000 1.003 111 N HN 0.420 nan 8.380 nan 0.000 0.424 112 A N 0.164 122.937 122.820 -0.079 0.000 1.902 112 A HA 0.062 4.383 4.320 0.002 0.000 0.217 112 A C 2.314 179.840 177.584 -0.096 0.000 1.181 112 A CA 1.806 53.800 52.037 -0.072 0.000 0.623 112 A CB -1.183 17.784 19.000 -0.056 0.000 0.818 112 A HN 0.431 nan 8.150 nan 0.000 0.443 113 A N -0.353 122.388 122.820 -0.132 0.000 1.930 113 A HA -0.004 4.317 4.320 0.002 0.000 0.217 113 A C 2.153 179.627 177.584 -0.184 0.000 1.175 113 A CA 1.418 53.361 52.037 -0.157 0.000 0.627 113 A CB -0.568 18.311 19.000 -0.201 0.000 0.815 113 A HN 0.462 nan 8.150 nan 0.000 0.443 114 L N -0.792 120.303 121.223 -0.213 0.000 2.046 114 L HA -0.198 4.143 4.340 0.002 0.000 0.208 114 L C 3.056 179.842 176.870 -0.141 0.000 1.077 114 L CA 1.130 55.830 54.840 -0.233 0.000 0.747 114 L CB -0.429 41.493 42.059 -0.228 0.000 0.896 114 L HN 0.433 nan 8.230 nan 0.000 0.432 115 A N -0.318 122.442 122.820 -0.102 0.000 1.969 115 A HA -0.087 4.234 4.320 0.002 0.000 0.218 115 A C 2.514 180.059 177.584 -0.066 0.000 1.169 115 A CA 1.428 53.423 52.037 -0.069 0.000 0.635 115 A CB -0.598 18.371 19.000 -0.052 0.000 0.810 115 A HN 0.389 nan 8.150 nan 0.000 0.445 116 A N 0.169 122.943 122.820 -0.076 0.000 1.865 116 A HA -0.117 4.204 4.320 0.002 0.000 0.217 116 A C 2.107 179.651 177.584 -0.067 0.000 1.191 116 A CA 1.694 53.691 52.037 -0.066 0.000 0.623 116 A CB -0.621 18.336 19.000 -0.071 0.000 0.826 116 A HN 0.468 nan 8.150 nan 0.000 0.444 117 I N 0.045 120.561 120.570 -0.089 0.000 2.286 117 I HA -0.213 3.959 4.170 0.002 0.000 0.245 117 I C 2.085 178.162 176.117 -0.067 0.000 1.104 117 I CA 1.047 62.296 61.300 -0.084 0.000 1.397 117 I CB -0.336 37.593 38.000 -0.118 0.000 1.072 117 I HN 0.304 nan 8.210 nan 0.000 0.417 118 N N 0.570 119.227 118.700 -0.071 0.000 2.171 118 N HA -0.127 4.614 4.740 0.002 0.000 0.184 118 N C 1.006 176.496 175.510 -0.034 0.000 1.021 118 N CA 1.362 54.384 53.050 -0.047 0.000 0.854 118 N CB -0.166 38.294 38.487 -0.045 0.000 0.994 118 N HN 0.401 nan 8.380 nan 0.000 0.426 119 D N -1.441 118.938 120.400 -0.036 0.000 2.479 119 D HA 0.160 4.801 4.640 0.002 0.000 0.221 119 D C 0.954 177.238 176.300 -0.026 0.000 1.104 119 D CA 0.424 54.408 54.000 -0.027 0.000 0.849 119 D CB 0.672 41.457 40.800 -0.025 0.000 1.072 119 D HN 0.235 nan 8.370 nan 0.000 0.502 120 G N 1.676 110.457 108.800 -0.031 0.000 2.160 120 G HA2 -0.267 3.694 3.960 0.002 0.000 0.251 120 G HA3 -0.267 3.694 3.960 0.002 0.000 0.251 120 G C 0.292 175.175 174.900 -0.028 0.000 1.008 120 G CA 0.470 45.552 45.100 -0.029 0.000 0.724 120 G HN 0.245 nan 8.290 nan 0.000 0.514 121 T N 1.001 115.537 114.554 -0.030 0.000 2.738 121 T HA 0.537 4.888 4.350 0.002 0.000 0.294 121 T C 0.366 175.047 174.700 -0.032 0.000 0.914 121 T CA 0.250 62.333 62.100 -0.028 0.000 1.052 121 T CB 0.793 69.645 68.868 -0.027 0.000 0.897 121 T HN 0.341 nan 8.240 nan 0.000 0.522 122 L N 6.378 127.583 121.223 -0.029 0.000 2.365 122 L HA 0.516 4.857 4.340 0.002 0.000 0.273 122 L C -1.683 175.172 176.870 -0.026 0.000 1.000 122 L CA -2.039 52.783 54.840 -0.030 0.000 0.819 122 L CB 1.660 43.700 42.059 -0.031 0.000 1.284 122 L HN 0.432 nan 8.230 nan 0.000 0.418 123 P HA 0.299 nan 4.420 nan 0.000 0.274 123 P C -0.225 177.061 177.300 -0.022 0.000 1.246 123 P CA -0.335 62.754 63.100 -0.017 0.000 0.795 123 P CB 0.860 32.554 31.700 -0.011 0.000 1.006 124 G N -1.623 107.165 108.800 -0.019 0.000 2.642 124 G HA2 0.560 4.521 3.960 0.002 0.000 0.291 124 G HA3 0.560 4.521 3.960 0.002 0.000 0.291 124 G C 0.214 175.093 174.900 -0.036 0.000 1.345 124 G CA -0.208 44.873 45.100 -0.032 0.000 1.043 124 G HN 0.817 nan 8.290 nan 0.000 0.528 125 G N -1.021 107.737 108.800 -0.069 0.000 2.578 125 G HA2 -0.308 3.653 3.960 0.002 0.000 0.275 125 G HA3 -0.308 3.653 3.960 0.002 0.000 0.275 125 G C 0.654 175.465 174.900 -0.148 0.000 1.271 125 G CA 0.912 45.956 45.100 -0.092 0.000 0.941 125 G HN 0.767 nan 8.290 nan 0.000 0.564 126 Y N 0.043 120.345 120.300 0.003 0.000 2.561 126 Y HA 0.145 4.696 4.550 0.002 0.000 0.291 126 Y C 2.931 178.834 175.900 0.006 0.000 1.141 126 Y CA 0.948 59.052 58.100 0.006 0.000 1.303 126 Y CB -0.104 38.361 38.460 0.009 0.000 1.015 126 Y HN 0.286 nan 8.280 nan 0.000 0.547 127 V N 0.186 120.172 119.914 0.119 0.000 2.407 127 V HA -0.328 3.793 4.120 0.002 0.000 0.248 127 V C 2.486 178.600 176.094 0.033 0.000 1.055 127 V CA 1.996 64.336 62.300 0.067 0.000 1.049 127 V CB -0.556 31.291 31.823 0.041 0.000 0.662 127 V HN 0.347 nan 8.190 nan 0.000 0.455 128 R N 0.393 120.898 120.500 0.008 0.000 2.117 128 R HA -0.244 4.097 4.340 0.002 0.000 0.243 128 R C 1.925 178.225 176.300 0.000 0.000 1.143 128 R CA 2.347 58.439 56.100 -0.013 0.000 0.968 128 R CB -0.374 29.902 30.300 -0.040 0.000 0.863 128 R HN 0.581 nan 8.270 nan 0.000 0.444 129 D N -0.540 119.875 120.400 0.025 0.000 2.178 129 D HA -0.137 4.504 4.640 0.002 0.000 0.201 129 D C 1.803 178.136 176.300 0.056 0.000 0.980 129 D CA 1.138 55.169 54.000 0.052 0.000 0.842 129 D CB 0.084 40.954 40.800 0.117 0.000 0.948 129 D HN 0.066 nan 8.370 nan 0.000 0.472 130 V N 0.115 120.061 119.914 0.054 0.000 2.323 130 V HA -0.182 3.939 4.120 0.002 0.000 0.244 130 V C 2.424 178.518 176.094 0.001 0.000 1.041 130 V CA 0.993 63.316 62.300 0.039 0.000 1.025 130 V CB -0.361 31.483 31.823 0.035 0.000 0.656 130 V HN 0.116 nan 8.190 nan 0.000 0.451 131 V N -0.121 119.784 119.914 -0.015 0.000 2.343 131 V HA -0.283 3.838 4.120 0.002 0.000 0.247 131 V C 2.398 178.465 176.094 -0.044 0.000 1.051 131 V CA 2.068 64.340 62.300 -0.047 0.000 1.036 131 V CB -0.733 31.062 31.823 -0.046 0.000 0.654 131 V HN 0.602 nan 8.190 nan 0.000 0.451 132 E N -0.128 120.060 120.200 -0.020 0.000 2.147 132 E HA -0.267 4.084 4.350 0.002 0.000 0.199 132 E C 2.395 178.997 176.600 0.004 0.000 1.005 132 E CA 1.479 57.873 56.400 -0.009 0.000 0.810 132 E CB -0.166 29.536 29.700 0.003 0.000 0.736 132 E HN 0.547 nan 8.360 nan 0.000 0.460 133 R N -0.304 120.207 120.500 0.019 0.000 2.246 133 R HA 0.017 4.358 4.340 0.002 0.000 0.199 133 R C 2.045 178.380 176.300 0.057 0.000 0.984 133 R CA 0.326 56.459 56.100 0.056 0.000 1.015 133 R CB 0.399 30.754 30.300 0.090 0.000 0.930 133 R HN 0.040 nan 8.270 nan 0.000 0.475 134 V N 0.288 120.174 119.914 -0.046 0.000 2.725 134 V HA -0.010 4.111 4.120 0.002 0.000 0.247 134 V C 2.310 178.318 176.094 -0.143 0.000 1.058 134 V CA 1.417 63.589 62.300 -0.213 0.000 1.080 134 V CB -0.181 31.410 31.823 -0.388 0.000 0.713 134 V HN 0.284 nan 8.190 nan 0.000 0.465 135 A N 1.134 123.898 122.820 -0.093 0.000 1.917 135 A HA -0.161 4.160 4.320 0.002 0.000 0.219 135 A C 0.542 178.102 177.584 -0.040 0.000 1.182 135 A CA 2.254 54.241 52.037 -0.083 0.000 0.633 135 A CB -1.937 17.026 19.000 -0.062 0.000 0.819 135 A HN 0.533 nan 8.150 nan 0.000 0.448 136 P HA -0.125 nan 4.420 nan 0.000 0.216 136 P C 1.685 179.031 177.300 0.077 0.000 1.153 136 P CA 1.831 64.957 63.100 0.043 0.000 0.858 136 P CB -0.213 31.525 31.700 0.064 0.000 0.789 137 S N -0.675 115.092 115.700 0.112 0.000 2.370 137 S HA -0.125 4.347 4.470 0.002 0.000 0.226 137 S C 2.003 176.704 174.600 0.169 0.000 1.033 137 S CA 1.432 59.743 58.200 0.186 0.000 1.011 137 S CB -1.257 62.117 63.200 0.289 0.000 0.852 137 S HN -0.020 nan 8.310 nan 0.000 0.457 138 V N 1.969 121.890 119.914 0.011 0.000 2.358 138 V HA -0.119 4.002 4.120 0.002 0.000 0.246 138 V C 2.171 178.260 176.094 -0.010 0.000 1.047 138 V CA 1.404 63.601 62.300 -0.172 0.000 1.035 138 V CB -0.754 30.785 31.823 -0.473 0.000 0.658 138 V HN 0.400 nan 8.190 nan 0.000 0.452 139 L N -0.645 120.578 121.223 0.001 0.000 2.017 139 L HA -0.188 4.153 4.340 0.002 0.000 0.208 139 L C 2.424 179.349 176.870 0.093 0.000 1.073 139 L CA 1.588 56.450 54.840 0.036 0.000 0.745 139 L CB -0.603 41.467 42.059 0.018 0.000 0.894 139 L HN 0.282 nan 8.230 nan 0.000 0.432 140 L N -0.536 120.753 121.223 0.109 0.000 2.083 140 L HA -0.116 4.225 4.340 0.002 0.000 0.209 140 L C 2.713 179.669 176.870 0.143 0.000 1.083 140 L CA 1.308 56.217 54.840 0.115 0.000 0.752 140 L CB -1.241 40.890 42.059 0.120 0.000 0.899 140 L HN 0.303 nan 8.230 nan 0.000 0.433 141 G N -0.326 108.615 108.800 0.234 0.000 2.480 141 G HA2 -0.272 3.689 3.960 0.002 0.000 0.216 141 G HA3 -0.272 3.689 3.960 0.002 0.000 0.216 141 G C 1.740 176.795 174.900 0.258 0.000 1.200 141 G CA 0.605 45.871 45.100 0.277 0.000 0.782 141 G HN 0.197 nan 8.290 nan 0.000 0.554 142 R N -0.159 120.587 120.500 0.410 0.000 2.113 142 R HA -0.101 4.240 4.340 0.002 0.000 0.244 142 R C 2.700 179.074 176.300 0.124 0.000 1.142 142 R CA 1.541 57.797 56.100 0.261 0.000 0.953 142 R CB -0.361 30.052 30.300 0.188 0.000 0.860 142 R HN 0.272 nan 8.270 nan 0.000 0.438 143 R N 0.540 121.099 120.500 0.099 0.000 2.105 143 R HA -0.142 4.199 4.340 0.002 0.000 0.239 143 R C 0.625 176.949 176.300 0.040 0.000 1.135 143 R CA 1.800 57.935 56.100 0.059 0.000 0.967 143 R CB -0.042 30.290 30.300 0.053 0.000 0.861 143 R HN 0.202 nan 8.270 nan 0.000 0.442 144 D N -1.386 119.036 120.400 0.038 0.000 2.340 144 D HA 0.103 4.744 4.640 0.002 0.000 0.220 144 D C 0.913 177.205 176.300 -0.012 0.000 1.039 144 D CA 0.931 54.934 54.000 0.005 0.000 0.866 144 D CB 0.658 41.452 40.800 -0.010 0.000 0.913 144 D HN 0.511 nan 8.370 nan 0.000 0.523 145 G N 0.617 109.418 108.800 0.003 0.000 2.157 145 G HA2 -0.271 3.690 3.960 0.002 0.000 0.248 145 G HA3 -0.271 3.690 3.960 0.002 0.000 0.248 145 G C 0.321 175.187 174.900 -0.058 0.000 0.979 145 G CA -0.191 44.902 45.100 -0.012 0.000 0.650 145 G HN 0.331 nan 8.290 nan 0.000 0.529 146 L N 0.873 122.021 121.223 -0.125 0.000 2.483 146 L HA 0.420 4.761 4.340 0.002 0.000 0.276 146 L C 1.672 178.362 176.870 -0.301 0.000 1.213 146 L CA 0.737 55.383 54.840 -0.324 0.000 0.843 146 L CB 1.090 42.774 42.059 -0.624 0.000 1.107 146 L HN 0.426 nan 8.230 nan 0.000 0.487 147 S N 0.496 116.024 115.700 -0.288 0.000 2.882 147 S HA 0.159 4.630 4.470 0.002 0.000 0.258 147 S C 0.708 175.292 174.600 -0.026 0.000 1.081 147 S CA -0.626 57.544 58.200 -0.050 0.000 0.886 147 S CB 0.263 63.468 63.200 0.009 0.000 0.855 147 S HN 0.527 nan 8.310 nan 0.000 0.467 148 R N 1.397 121.806 120.500 -0.152 0.000 2.491 148 R HA 0.344 4.685 4.340 0.002 0.000 0.283 148 R C 0.935 177.220 176.300 -0.025 0.000 1.072 148 R CA 0.079 56.141 56.100 -0.063 0.000 1.048 148 R CB 0.728 30.981 30.300 -0.077 0.000 0.983 148 R HN 0.104 nan 8.270 nan 0.000 0.450 149 V N 2.877 122.863 119.914 0.120 0.000 2.490 149 V HA -0.269 3.852 4.120 0.002 0.000 0.250 149 V C 2.023 178.185 176.094 0.113 0.000 1.061 149 V CA 2.206 64.633 62.300 0.210 0.000 1.064 149 V CB -0.694 31.208 31.823 0.131 0.000 0.670 149 V HN 0.881 nan 8.190 nan 0.000 0.461 150 D N 0.343 120.763 120.400 0.033 0.000 2.144 150 D HA -0.238 4.404 4.640 0.002 0.000 0.200 150 D C 1.732 178.027 176.300 -0.009 0.000 0.978 150 D CA 1.359 55.368 54.000 0.014 0.000 0.833 150 D CB -0.240 40.560 40.800 -0.000 0.000 0.961 150 D HN 0.573 nan 8.370 nan 0.000 0.470 151 E N -0.099 120.045 120.200 -0.093 0.000 2.077 151 E HA -0.137 4.214 4.350 0.002 0.000 0.193 151 E C 2.039 178.543 176.600 -0.161 0.000 0.989 151 E CA 0.889 57.179 56.400 -0.183 0.000 0.800 151 E CB -0.291 29.205 29.700 -0.339 0.000 0.746 151 E HN 0.276 nan 8.360 nan 0.000 0.452 152 F N 1.514 121.477 119.950 0.023 0.000 2.186 152 F HA -0.110 4.418 4.527 0.001 0.000 0.299 152 F C 2.231 178.071 175.800 0.066 0.000 1.090 152 F CA 1.102 59.122 58.000 0.033 0.000 1.307 152 F CB -0.441 38.560 39.000 0.002 0.000 1.019 152 F HN -0.023 nan 8.300 nan 0.000 0.489 153 E N -0.196 120.135 120.200 0.219 0.000 2.058 153 E HA -0.298 4.053 4.350 0.002 0.000 0.194 153 E C 2.203 178.918 176.600 0.192 0.000 0.997 153 E CA 1.522 58.023 56.400 0.168 0.000 0.801 153 E CB -0.301 29.445 29.700 0.076 0.000 0.746 153 E HN 0.461 nan 8.360 nan 0.000 0.450 154 Q N 0.527 120.406 119.800 0.131 0.000 2.084 154 Q HA -0.227 4.114 4.340 0.002 0.000 0.202 154 Q C 2.211 178.298 176.000 0.145 0.000 0.978 154 Q CA 1.347 57.217 55.803 0.111 0.000 0.844 154 Q CB 0.050 28.819 28.738 0.052 0.000 0.898 154 Q HN -0.061 nan 8.270 nan 0.000 0.426 155 R N -0.354 120.238 120.500 0.153 0.000 2.081 155 R HA -0.194 4.147 4.340 0.002 0.000 0.235 155 R C 2.024 178.499 176.300 0.292 0.000 1.131 155 R CA 2.231 58.449 56.100 0.197 0.000 0.960 155 R CB -0.829 29.584 30.300 0.188 0.000 0.856 155 R HN 0.454 nan 8.270 nan 0.000 0.436 156 H N -0.524 118.662 119.070 0.193 0.000 2.421 156 H HA 0.005 4.562 4.556 0.001 0.000 0.298 156 H C 1.712 177.188 175.328 0.245 0.000 1.087 156 H CA 1.777 57.938 56.048 0.188 0.000 1.330 156 H CB -0.121 29.717 29.762 0.126 0.000 1.388 156 H HN 0.055 nan 8.280 nan 0.000 0.526 157 V N 0.357 120.359 119.914 0.148 0.000 2.295 157 V HA -0.301 3.820 4.120 0.002 0.000 0.246 157 V C 2.396 178.485 176.094 -0.009 0.000 1.049 157 V CA 2.385 64.691 62.300 0.011 0.000 1.024 157 V CB -0.776 31.070 31.823 0.039 0.000 0.648 157 V HN 0.652 nan 8.190 nan 0.000 0.447 158 H N 0.430 119.504 119.070 0.006 0.000 2.321 158 H HA -0.152 4.404 4.556 0.001 0.000 0.300 158 H C 2.227 177.560 175.328 0.009 0.000 1.087 158 H CA 2.049 58.100 56.048 0.004 0.000 1.319 158 H CB -0.045 29.728 29.762 0.018 0.000 1.379 158 H HN 0.355 nan 8.280 nan 0.000 0.501 159 E N -0.146 119.984 120.200 -0.117 0.000 2.153 159 E HA -0.125 4.226 4.350 0.002 0.000 0.194 159 E C 2.259 178.788 176.600 -0.119 0.000 0.988 159 E CA 1.544 57.874 56.400 -0.117 0.000 0.811 159 E CB -0.409 29.357 29.700 0.110 0.000 0.746 159 E HN 0.595 nan 8.360 nan 0.000 0.466 160 T N 1.241 115.723 114.554 -0.120 0.000 2.737 160 T HA -0.081 4.270 4.350 0.002 0.000 0.265 160 T C 2.225 176.902 174.700 -0.038 0.000 1.038 160 T CA 1.113 63.184 62.100 -0.048 0.000 1.144 160 T CB -0.296 68.536 68.868 -0.061 0.000 0.866 160 T HN -0.037 nan 8.240 nan 0.000 0.434 161 V N 1.956 121.808 119.914 -0.102 0.000 2.282 161 V HA -0.257 3.864 4.120 0.002 0.000 0.249 161 V C 2.900 178.923 176.094 -0.118 0.000 1.057 161 V CA 1.971 64.212 62.300 -0.098 0.000 1.032 161 V CB -1.238 30.517 31.823 -0.114 0.000 0.645 161 V HN 0.556 nan 8.190 nan 0.000 0.447 162 A N -0.374 122.318 122.820 -0.213 0.000 1.902 162 A HA -0.157 4.164 4.320 0.002 0.000 0.217 162 A C 2.167 179.704 177.584 -0.079 0.000 1.181 162 A CA 1.895 53.827 52.037 -0.175 0.000 0.623 162 A CB -0.540 18.298 19.000 -0.271 0.000 0.818 162 A HN 0.526 nan 8.150 nan 0.000 0.443 163 I N -0.182 120.357 120.570 -0.052 0.000 2.163 163 I HA -0.288 3.883 4.170 0.002 0.000 0.243 163 I C 2.374 178.488 176.117 -0.005 0.000 1.085 163 I CA 1.212 62.508 61.300 -0.007 0.000 1.347 163 I CB -0.419 37.599 38.000 0.031 0.000 1.044 163 I HN 0.302 nan 8.210 nan 0.000 0.408 164 L N -0.341 120.880 121.223 -0.003 0.000 2.012 164 L HA -0.256 4.085 4.340 0.002 0.000 0.210 164 L C 2.753 179.610 176.870 -0.021 0.000 1.073 164 L CA 1.248 56.082 54.840 -0.011 0.000 0.748 164 L CB -0.559 41.498 42.059 -0.003 0.000 0.891 164 L HN 0.302 nan 8.230 nan 0.000 0.431 165 M N -0.514 119.070 119.600 -0.027 0.000 2.117 165 M HA -0.154 4.327 4.480 0.002 0.000 0.262 165 M C 2.576 178.864 176.300 -0.021 0.000 1.065 165 M CA 1.969 57.253 55.300 -0.027 0.000 1.114 165 M CB -1.207 31.373 32.600 -0.034 0.000 1.361 165 M HN 0.316 nan 8.290 nan 0.000 0.408 166 A N 0.326 123.135 122.820 -0.018 0.000 1.898 166 A HA -0.114 4.208 4.320 0.002 0.000 0.216 166 A C 2.279 179.859 177.584 -0.007 0.000 1.181 166 A CA 1.200 53.231 52.037 -0.010 0.000 0.620 166 A CB -0.399 18.598 19.000 -0.006 0.000 0.819 166 A HN 0.461 nan 8.150 nan 0.000 0.442 167 R N -0.856 119.640 120.500 -0.007 0.000 2.254 167 R HA 0.117 4.458 4.340 0.002 0.000 0.195 167 R C 0.231 176.524 176.300 -0.011 0.000 0.957 167 R CA 0.682 56.779 56.100 -0.005 0.000 1.024 167 R CB 0.020 30.319 30.300 -0.002 0.000 0.952 167 R HN 0.361 nan 8.270 nan 0.000 0.484 168 S N 0.776 116.466 115.700 -0.016 0.000 2.667 168 S HA 0.124 4.595 4.470 0.002 0.000 0.304 168 S C 0.948 175.536 174.600 -0.021 0.000 1.135 168 S CA -0.621 57.567 58.200 -0.021 0.000 1.125 168 S CB 1.272 64.455 63.200 -0.028 0.000 0.996 168 S HN 0.269 nan 8.310 nan 0.000 0.474 169 S N 4.617 120.306 115.700 -0.018 0.000 2.428 169 S HA -0.022 4.449 4.470 0.002 0.000 0.230 169 S C 2.101 176.687 174.600 -0.023 0.000 1.014 169 S CA 0.765 58.954 58.200 -0.018 0.000 0.957 169 S CB -0.575 62.616 63.200 -0.015 0.000 0.784 169 S HN 0.902 nan 8.310 nan 0.000 0.499 170 A N 2.042 124.845 122.820 -0.027 0.000 1.917 170 A HA -0.015 4.306 4.320 0.002 0.000 0.219 170 A C 2.197 179.759 177.584 -0.037 0.000 1.182 170 A CA 1.719 53.735 52.037 -0.035 0.000 0.633 170 A CB -0.811 18.164 19.000 -0.042 0.000 0.819 170 A HN 0.612 nan 8.150 nan 0.000 0.448 171 I N 0.035 120.584 120.570 -0.034 0.000 2.235 171 I HA -0.196 3.975 4.170 0.002 0.000 0.241 171 I C 2.934 179.035 176.117 -0.027 0.000 1.085 171 I CA 1.453 62.733 61.300 -0.033 0.000 1.378 171 I CB -0.249 37.731 38.000 -0.033 0.000 1.076 171 I HN 0.505 nan 8.210 nan 0.000 0.415 172 S N 0.361 116.047 115.700 -0.024 0.000 2.399 172 S HA -0.190 4.281 4.470 0.002 0.000 0.231 172 S C 1.767 176.355 174.600 -0.019 0.000 1.022 172 S CA 1.166 59.354 58.200 -0.020 0.000 0.983 172 S CB -0.521 62.668 63.200 -0.018 0.000 0.803 172 S HN 0.452 nan 8.310 nan 0.000 0.480 173 E N 1.198 121.386 120.200 -0.020 0.000 2.110 173 E HA -0.055 4.296 4.350 0.002 0.000 0.193 173 E C 2.464 179.053 176.600 -0.019 0.000 0.988 173 E CA 1.033 57.422 56.400 -0.019 0.000 0.804 173 E CB -0.119 29.569 29.700 -0.020 0.000 0.745 173 E HN 0.543 nan 8.360 nan 0.000 0.458 174 R N 0.146 120.632 120.500 -0.023 0.000 2.115 174 R HA -0.021 4.320 4.340 0.002 0.000 0.226 174 R C 2.264 178.554 176.300 -0.018 0.000 1.100 174 R CA 0.705 56.791 56.100 -0.023 0.000 0.980 174 R CB -0.120 30.162 30.300 -0.031 0.000 0.875 174 R HN 0.175 nan 8.270 nan 0.000 0.445 175 I N 0.511 121.071 120.570 -0.017 0.000 2.202 175 I HA -0.251 3.920 4.170 0.002 0.000 0.242 175 I C 2.517 178.630 176.117 -0.008 0.000 1.091 175 I CA 1.259 62.553 61.300 -0.011 0.000 1.368 175 I CB -0.279 37.713 38.000 -0.013 0.000 1.058 175 I HN 0.169 nan 8.210 nan 0.000 0.410 176 A N 0.554 123.368 122.820 -0.010 0.000 1.933 176 A HA -0.142 4.179 4.320 0.002 0.000 0.218 176 A C 2.373 179.953 177.584 -0.007 0.000 1.175 176 A CA 1.899 53.931 52.037 -0.008 0.000 0.628 176 A CB -1.375 17.620 19.000 -0.009 0.000 0.814 176 A HN 0.478 nan 8.150 nan 0.000 0.444 177 G N -2.100 106.694 108.800 -0.009 0.000 2.572 177 G HA2 0.301 4.262 3.960 0.002 0.000 0.216 177 G HA3 0.301 4.262 3.960 0.002 0.000 0.216 177 G C 1.262 176.158 174.900 -0.006 0.000 1.133 177 G CA 0.804 45.899 45.100 -0.009 0.000 0.791 177 G HN 1.706 nan 8.290 nan 0.000 0.538 178 G N -0.430 108.367 108.800 -0.005 0.000 2.175 178 G HA2 -0.280 3.681 3.960 0.002 0.000 0.244 178 G HA3 -0.280 3.681 3.960 0.002 0.000 0.244 178 G C 1.373 176.271 174.900 -0.003 0.000 0.982 178 G CA 1.066 46.165 45.100 -0.001 0.000 0.641 178 G HN 1.332 nan 8.290 nan 0.000 0.527 179 S N -1.283 114.412 115.700 -0.008 0.000 2.558 179 S HA 0.630 5.101 4.470 0.002 0.000 0.217 179 S C 0.458 175.050 174.600 -0.013 0.000 0.975 179 S CA 0.876 59.070 58.200 -0.011 0.000 0.912 179 S CB 0.645 63.835 63.200 -0.016 0.000 0.776 179 S HN 1.334 nan 8.310 nan 0.000 0.526 180 L N 0.820 122.035 121.223 -0.013 0.000 2.422 180 L HA 0.868 5.209 4.340 0.002 0.000 0.264 180 L C -0.959 175.904 176.870 -0.012 0.000 0.984 180 L CA -0.697 54.133 54.840 -0.016 0.000 0.819 180 L CB 1.732 43.777 42.059 -0.023 0.000 1.330 180 L HN 0.145 nan 8.230 nan 0.000 0.410 181 A N 4.537 127.347 122.820 -0.016 0.000 2.469 181 A HA 0.845 5.167 4.320 0.002 0.000 0.299 181 A C -1.532 176.031 177.584 -0.034 0.000 1.098 181 A CA -0.557 51.469 52.037 -0.019 0.000 0.737 181 A CB 1.413 20.393 19.000 -0.033 0.000 1.312 181 A HN 0.846 nan 8.150 nan 0.000 0.414 182 I N 0.905 121.455 120.570 -0.032 0.000 2.545 182 I HA 0.700 4.871 4.170 0.002 0.000 0.292 182 I C -1.460 174.610 176.117 -0.078 0.000 1.040 182 I CA -0.953 60.318 61.300 -0.049 0.000 1.068 182 I CB 1.827 39.809 38.000 -0.030 0.000 1.251 182 I HN 0.573 nan 8.210 nan 0.000 0.424 183 V N 6.743 126.574 119.914 -0.138 0.000 2.656 183 V HA 0.851 4.972 4.120 0.002 0.000 0.307 183 V C -0.214 175.799 176.094 -0.135 0.000 1.051 183 V CA -0.104 62.063 62.300 -0.221 0.000 0.893 183 V CB 1.735 33.195 31.823 -0.604 0.000 0.999 183 V HN 0.853 nan 8.190 nan 0.000 0.426 184 G N 4.950 113.697 108.800 -0.089 0.000 2.343 184 G HA2 0.621 4.582 3.960 0.002 0.000 0.319 184 G HA3 0.621 4.582 3.960 0.002 0.000 0.319 184 G C -1.321 173.582 174.900 0.005 0.000 1.126 184 G CA -0.432 44.641 45.100 -0.045 0.000 0.889 184 G HN 0.884 nan 8.290 nan 0.000 0.457 185 V N 1.480 121.429 119.914 0.057 0.000 2.789 185 V HA 0.669 4.790 4.120 0.002 0.000 0.311 185 V C 0.124 176.317 176.094 0.165 0.000 1.073 185 V CA -0.734 61.662 62.300 0.160 0.000 0.921 185 V CB 2.546 34.548 31.823 0.297 0.000 1.009 185 V HN 1.028 nan 8.190 nan 0.000 0.426 186 T N 1.441 116.101 114.554 0.178 0.000 2.771 186 T HA 0.556 4.907 4.350 0.002 0.000 0.281 186 T C -0.861 173.979 174.700 0.233 0.000 0.982 186 T CA -0.474 61.740 62.100 0.190 0.000 0.978 186 T CB 0.847 69.795 68.868 0.134 0.000 0.930 186 T HN 0.507 nan 8.240 nan 0.000 0.447 187 Y N 3.069 123.456 120.300 0.144 0.000 2.316 187 Y HA 0.338 4.889 4.550 0.002 0.000 0.331 187 Y C 0.204 176.180 175.900 0.127 0.000 1.083 187 Y CA -0.749 57.416 58.100 0.108 0.000 1.206 187 Y CB 0.947 39.446 38.460 0.066 0.000 1.195 187 Y HN 0.693 nan 8.280 nan 0.000 0.497 188 Q N 7.086 126.609 119.800 -0.462 0.000 2.360 188 Q HA 0.231 4.572 4.340 0.002 0.000 0.254 188 Q C 0.755 176.341 176.000 -0.690 0.000 0.975 188 Q CA -0.309 55.262 55.803 -0.388 0.000 0.912 188 Q CB 1.369 29.987 28.738 -0.200 0.000 1.212 188 Q HN 0.930 nan 8.270 nan 0.000 0.452 189 L N 1.673 122.648 121.223 -0.413 0.000 2.131 189 L HA -0.232 4.110 4.340 0.002 0.000 0.210 189 L C 1.296 178.078 176.870 -0.148 0.000 1.092 189 L CA 0.864 55.557 54.840 -0.245 0.000 0.759 189 L CB -0.222 41.838 42.059 0.001 0.000 0.903 189 L HN 0.634 nan 8.230 nan 0.000 0.435 190 D N 0.572 120.895 120.400 -0.127 0.000 2.103 190 D HA -0.213 4.428 4.640 0.002 0.000 0.190 190 D C 1.472 177.715 176.300 -0.096 0.000 0.997 190 D CA 1.926 55.875 54.000 -0.084 0.000 0.833 190 D CB -0.063 40.692 40.800 -0.074 0.000 0.961 190 D HN 0.564 nan 8.370 nan 0.000 0.447 191 D N -3.106 117.215 120.400 -0.131 0.000 2.500 191 D HA 0.204 4.845 4.640 0.002 0.000 0.217 191 D C 1.376 177.600 176.300 -0.126 0.000 1.159 191 D CA 0.795 54.725 54.000 -0.117 0.000 0.828 191 D CB 0.218 40.965 40.800 -0.087 0.000 1.039 191 D HN 0.260 nan 8.370 nan 0.000 0.512 192 G N 0.928 109.632 108.800 -0.159 0.000 2.159 192 G HA2 -0.326 3.635 3.960 0.002 0.000 0.256 192 G HA3 -0.326 3.635 3.960 0.002 0.000 0.256 192 G C 0.139 175.158 174.900 0.198 0.000 0.977 192 G CA -0.098 45.064 45.100 0.104 0.000 0.652 192 G HN 0.404 nan 8.290 nan 0.000 0.531 193 R N 0.633 121.131 120.500 -0.003 0.000 2.401 193 R HA 0.487 4.828 4.340 0.002 0.000 0.299 193 R C 0.692 177.066 176.300 0.123 0.000 1.064 193 R CA 0.461 56.602 56.100 0.069 0.000 1.000 193 R CB 0.802 31.118 30.300 0.026 0.000 0.973 193 R HN 0.491 nan 8.270 nan 0.000 0.438 194 A N 4.162 127.100 122.820 0.197 0.000 2.376 194 A HA 0.251 4.572 4.320 0.002 0.000 0.298 194 A C 0.075 177.813 177.584 0.256 0.000 1.271 194 A CA -0.504 51.682 52.037 0.248 0.000 0.926 194 A CB 0.462 19.580 19.000 0.196 0.000 1.141 194 A HN 0.474 nan 8.150 nan 0.000 0.539 195 V N 4.477 124.523 119.914 0.220 0.000 2.407 195 V HA 0.172 4.293 4.120 0.002 0.000 0.278 195 V C 0.227 176.452 176.094 0.217 0.000 1.037 195 V CA -0.583 61.829 62.300 0.188 0.000 0.900 195 V CB 1.196 33.089 31.823 0.118 0.000 0.983 195 V HN 0.821 nan 8.190 nan 0.000 0.459 196 L N 7.163 128.530 121.223 0.241 0.000 2.462 196 L HA 0.300 4.641 4.340 0.002 0.000 0.272 196 L C 1.101 178.043 176.870 0.121 0.000 1.166 196 L CA 0.922 55.882 54.840 0.199 0.000 0.880 196 L CB 0.175 42.380 42.059 0.243 0.000 1.142 196 L HN 0.541 nan 8.230 nan 0.000 0.473 197 R N 2.064 122.615 120.500 0.085 0.000 2.383 197 R HA 0.376 4.717 4.340 0.002 0.000 0.205 197 R C -0.467 175.862 176.300 0.048 0.000 0.875 197 R CA -0.052 56.087 56.100 0.065 0.000 1.039 197 R CB 0.141 30.482 30.300 0.067 0.000 1.267 197 R HN 0.661 nan 8.270 nan 0.000 0.635 198 D N 0.067 120.488 120.400 0.035 0.000 2.717 198 D HA 0.262 4.904 4.640 0.002 0.000 0.223 198 D C -1.554 174.758 176.300 0.020 0.000 1.240 198 D CA -0.383 53.627 54.000 0.016 0.000 0.801 198 D CB 1.477 42.297 40.800 0.033 0.000 1.556 198 D HN 0.175 nan 8.370 nan 0.000 0.462 199 H N 0.021 119.039 119.070 -0.087 0.000 3.037 199 H HA 0.717 5.275 4.556 0.002 0.000 0.336 199 H C -1.540 173.739 175.328 -0.082 0.000 1.323 199 H CA -0.779 55.191 56.048 -0.131 0.000 1.159 199 H CB 0.704 30.334 29.762 -0.220 0.000 1.882 199 H HN 0.205 nan 8.280 nan 0.000 0.535 200 I N 1.888 122.436 120.570 -0.037 0.000 2.499 200 I HA 0.670 4.841 4.170 0.002 0.000 0.288 200 I C 0.049 176.219 176.117 0.089 0.000 1.048 200 I CA -0.238 61.031 61.300 -0.052 0.000 1.062 200 I CB 1.766 39.734 38.000 -0.053 0.000 1.238 200 I HN 1.220 nan 8.210 nan 0.000 0.426 201 G N 3.962 112.830 108.800 0.113 0.000 2.712 201 G HA2 -0.193 3.768 3.960 0.002 0.000 0.686 201 G HA3 -0.193 3.768 3.960 0.002 0.000 0.686 201 G C -1.112 173.870 174.900 0.137 0.000 1.181 201 G CA -0.980 44.177 45.100 0.095 0.000 0.762 201 G HN 0.797 nan 8.290 nan 0.000 0.641 202 N N 0.111 118.847 118.700 0.059 0.000 2.442 202 N HA 0.440 5.181 4.740 0.002 0.000 0.265 202 N C 1.482 176.950 175.510 -0.070 0.000 1.138 202 N CA 0.097 53.153 53.050 0.011 0.000 0.956 202 N CB 0.325 38.827 38.487 0.023 0.000 1.067 202 N HN 1.009 nan 8.380 nan 0.000 0.474 203 I N 0.170 120.617 120.570 -0.205 0.000 4.009 203 I HA 0.484 4.655 4.170 0.002 0.000 0.331 203 I C 0.882 177.010 176.117 0.019 0.000 1.462 203 I CA -0.500 60.708 61.300 -0.154 0.000 1.117 203 I CB -0.015 37.704 38.000 -0.467 0.000 1.091 203 I HN 0.557 nan 8.210 nan 0.000 0.410 204 G N 1.969 110.764 108.800 -0.009 0.000 2.171 204 G HA2 -0.205 3.756 3.960 0.002 0.000 0.238 204 G HA3 -0.205 3.756 3.960 0.002 0.000 0.238 204 G C 0.309 175.244 174.900 0.059 0.000 1.039 204 G CA 0.239 45.367 45.100 0.046 0.000 0.759 204 G HN 0.519 nan 8.290 nan 0.000 0.501 205 E N -0.281 119.921 120.200 0.004 0.000 2.501 205 E HA 0.103 4.454 4.350 0.002 0.000 0.201 205 E C 0.893 177.528 176.600 0.058 0.000 1.016 205 E CA 0.103 56.529 56.400 0.043 0.000 0.920 205 E CB 0.513 30.211 29.700 -0.002 0.000 1.023 205 E HN 0.678 nan 8.360 nan 0.000 0.474 206 E N 0.000 120.230 120.200 0.050 0.000 2.725 206 E HA 0.000 4.351 4.350 0.002 0.000 0.291 206 E CA 0.000 56.435 56.400 0.058 0.000 0.976 206 E CB 0.000 29.735 29.700 0.057 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440