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 12e8_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSQKF MSTSVGDRVS ITcKASQNVG TAVAWYQQKP GQSPKLMIYS DATA SEQUENCE ASNRYTGVPD RFTGSGSGTD FTLTISNMQS EDLADYFcQQ YSSYPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSATDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.806 40.800 0.010 0.000 0.688 2 I N 1.273 121.844 120.570 0.002 0.000 2.371 2 I HA 0.234 4.404 4.170 -0.001 0.000 0.290 2 I C 0.093 176.204 176.117 -0.009 0.000 1.028 2 I CA -0.690 60.607 61.300 -0.006 0.000 1.345 2 I CB 1.024 39.012 38.000 -0.020 0.000 1.407 2 I HN 0.044 nan 8.210 nan 0.000 0.501 3 V N 7.657 127.572 119.914 0.001 0.000 2.432 3 V HA 0.261 4.380 4.120 -0.001 0.000 0.275 3 V C 0.339 176.436 176.094 0.006 0.000 1.043 3 V CA -0.444 61.860 62.300 0.007 0.000 0.925 3 V CB 1.181 33.014 31.823 0.016 0.000 0.985 3 V HN 0.553 nan 8.190 nan 0.000 0.466 4 M N 4.097 123.697 119.600 -0.000 0.000 2.066 4 M HA 0.355 4.834 4.480 -0.001 0.000 0.340 4 M C -0.079 176.239 176.300 0.031 0.000 1.053 4 M CA -0.151 55.145 55.300 -0.006 0.000 0.983 4 M CB 0.909 33.475 32.600 -0.058 0.000 1.520 4 M HN 0.542 nan 8.290 nan 0.000 0.428 5 T N 3.819 118.404 114.554 0.051 0.000 2.749 5 T HA 0.414 4.764 4.350 -0.001 0.000 0.287 5 T C 0.163 174.922 174.700 0.098 0.000 0.970 5 T CA -0.475 61.666 62.100 0.068 0.000 0.980 5 T CB 0.886 69.791 68.868 0.062 0.000 0.924 5 T HN 0.460 nan 8.240 nan 0.000 0.456 6 Q N 1.938 121.802 119.800 0.107 0.000 2.462 6 Q HA 0.229 4.569 4.340 -0.001 0.000 0.247 6 Q C 1.180 177.244 176.000 0.106 0.000 1.044 6 Q CA -0.470 55.420 55.803 0.145 0.000 0.803 6 Q CB 1.043 29.892 28.738 0.185 0.000 1.190 6 Q HN 0.888 nan 8.270 nan 0.000 0.507 7 S N 1.748 117.508 115.700 0.100 0.000 2.419 7 S HA -0.128 4.341 4.470 -0.001 0.000 0.235 7 S C 0.726 175.369 174.600 0.072 0.000 1.019 7 S CA 0.858 59.104 58.200 0.077 0.000 0.982 7 S CB 0.195 63.439 63.200 0.072 0.000 0.789 7 S HN 0.463 nan 8.310 nan 0.000 0.490 8 Q N 0.895 120.745 119.800 0.083 0.000 2.360 8 Q HA 0.404 4.744 4.340 -0.001 0.000 0.254 8 Q C 0.037 176.055 176.000 0.030 0.000 0.975 8 Q CA -0.169 55.679 55.803 0.076 0.000 0.912 8 Q CB 1.765 30.560 28.738 0.094 0.000 1.212 8 Q HN 0.247 nan 8.270 nan 0.000 0.452 9 K N 1.216 121.596 120.400 -0.034 0.000 2.103 9 K HA 0.077 4.397 4.320 -0.001 0.000 0.204 9 K C -0.127 176.128 176.600 -0.576 0.000 1.052 9 K CA 1.133 57.238 56.287 -0.304 0.000 0.945 9 K CB 0.395 32.674 32.500 -0.369 0.000 0.722 9 K HN 0.305 nan 8.250 nan 0.000 0.443 10 F N -0.842 119.168 119.950 0.101 0.000 2.599 10 F HA 0.510 5.037 4.527 -0.001 0.000 0.311 10 F C -0.546 175.314 175.800 0.101 0.000 1.076 10 F CA -0.944 57.121 58.000 0.108 0.000 0.937 10 F CB 1.683 40.733 39.000 0.083 0.000 1.282 10 F HN -0.345 nan 8.300 nan 0.000 0.460 11 M N 1.976 121.761 119.600 0.310 0.000 2.238 11 M HA 0.296 4.776 4.480 -0.001 0.000 0.278 11 M C -0.985 175.439 176.300 0.207 0.000 1.040 11 M CA -0.678 54.745 55.300 0.206 0.000 0.969 11 M CB 2.599 35.286 32.600 0.146 0.000 1.694 11 M HN 0.654 nan 8.290 nan 0.000 0.472 12 S N 1.862 117.672 115.700 0.183 0.000 2.537 12 S HA 0.784 5.254 4.470 -0.001 0.000 0.275 12 S C -0.086 174.598 174.600 0.141 0.000 1.272 12 S CA -0.339 57.979 58.200 0.196 0.000 1.050 12 S CB 1.120 64.458 63.200 0.230 0.000 0.961 12 S HN 0.777 nan 8.310 nan 0.000 0.496 13 T N -0.424 114.205 114.554 0.126 0.000 2.812 13 T HA 0.776 5.126 4.350 -0.001 0.000 0.294 13 T C -0.682 174.053 174.700 0.059 0.000 1.159 13 T CA -0.821 61.325 62.100 0.077 0.000 1.008 13 T CB 1.426 70.331 68.868 0.061 0.000 1.289 13 T HN 0.625 nan 8.240 nan 0.000 0.514 14 S N 0.125 115.843 115.700 0.030 0.000 2.549 14 S HA 0.603 5.073 4.470 -0.001 0.000 0.280 14 S C -0.381 174.220 174.600 0.002 0.000 1.109 14 S CA -0.802 57.407 58.200 0.015 0.000 0.905 14 S CB 1.759 64.963 63.200 0.007 0.000 1.081 14 S HN 0.814 nan 8.310 nan 0.000 0.477 15 V N 2.530 122.443 119.914 -0.000 0.000 2.557 15 V HA 0.351 4.471 4.120 -0.001 0.000 0.301 15 V C 1.489 177.572 176.094 -0.017 0.000 1.026 15 V CA 1.961 64.257 62.300 -0.008 0.000 1.137 15 V CB 0.014 31.834 31.823 -0.005 0.000 0.917 15 V HN 1.361 nan 8.190 nan 0.000 0.484 16 G N 3.851 112.634 108.800 -0.029 0.000 2.232 16 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.226 16 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.226 16 G C -0.034 174.841 174.900 -0.041 0.000 0.996 16 G CA -0.014 45.066 45.100 -0.033 0.000 0.626 16 G HN 0.652 nan 8.290 nan 0.000 0.509 17 D N 0.375 120.752 120.400 -0.039 0.000 2.357 17 D HA 0.454 5.094 4.640 -0.001 0.000 0.242 17 D C 0.743 177.002 176.300 -0.069 0.000 1.153 17 D CA -0.116 53.859 54.000 -0.042 0.000 0.918 17 D CB 0.722 41.505 40.800 -0.028 0.000 1.181 17 D HN 0.428 nan 8.370 nan 0.000 0.435 18 R N 1.094 121.553 120.500 -0.068 0.000 2.229 18 R HA 0.455 4.795 4.340 -0.001 0.000 0.328 18 R C -1.163 175.082 176.300 -0.092 0.000 1.009 18 R CA -0.622 55.422 56.100 -0.093 0.000 0.864 18 R CB 0.819 31.072 30.300 -0.078 0.000 1.085 18 R HN 0.273 nan 8.270 nan 0.000 0.453 19 V N 2.322 122.159 119.914 -0.129 0.000 2.604 19 V HA 0.633 4.752 4.120 -0.001 0.000 0.305 19 V C -1.188 174.810 176.094 -0.160 0.000 1.043 19 V CA -0.322 61.906 62.300 -0.121 0.000 0.888 19 V CB 2.268 34.026 31.823 -0.108 0.000 0.995 19 V HN 0.813 nan 8.190 nan 0.000 0.429 20 S N 6.505 122.131 115.700 -0.123 0.000 2.500 20 S HA 0.748 5.217 4.470 -0.001 0.000 0.301 20 S C -0.672 173.857 174.600 -0.119 0.000 1.092 20 S CA -0.483 57.631 58.200 -0.143 0.000 1.030 20 S CB 1.402 64.545 63.200 -0.094 0.000 1.031 20 S HN 0.748 nan 8.310 nan 0.000 0.483 21 I N 2.807 123.266 120.570 -0.185 0.000 2.436 21 I HA 0.368 4.538 4.170 -0.001 0.000 0.289 21 I C 0.358 176.485 176.117 0.017 0.000 1.010 21 I CA -0.589 60.656 61.300 -0.091 0.000 1.098 21 I CB 2.200 40.107 38.000 -0.156 0.000 1.266 21 I HN 0.614 nan 8.210 nan 0.000 0.434 22 T N 1.852 116.508 114.554 0.170 0.000 2.928 22 T HA 0.587 4.937 4.350 -0.001 0.000 0.284 22 T C -0.579 174.373 174.700 0.419 0.000 1.008 22 T CA -0.711 61.554 62.100 0.275 0.000 1.057 22 T CB 1.889 70.856 68.868 0.165 0.000 1.018 22 T HN 0.717 nan 8.240 nan 0.000 0.493 23 c N 2.748 121.608 118.600 0.433 0.000 2.642 23 c HA 0.742 5.312 4.570 -0.001 0.000 0.344 23 c C -0.940 173.324 174.090 0.289 0.000 1.110 23 c CA -0.744 55.774 56.329 0.315 0.000 1.298 23 c CB 0.505 43.117 42.510 0.171 0.000 1.827 23 c HN 1.250 nan 8.230 nan 0.000 0.467 24 K N 4.513 125.027 120.400 0.190 0.000 2.292 24 K HA 0.810 5.130 4.320 -0.001 0.000 0.257 24 K C -0.426 176.258 176.600 0.140 0.000 0.940 24 K CA -0.183 56.206 56.287 0.170 0.000 0.811 24 K CB 1.743 34.306 32.500 0.105 0.000 1.120 24 K HN 0.926 nan 8.250 nan 0.000 0.428 25 A N 1.892 124.816 122.820 0.174 0.000 2.303 25 A HA 0.287 4.607 4.320 -0.001 0.000 0.317 25 A C 0.700 178.327 177.584 0.073 0.000 1.149 25 A CA -0.437 51.665 52.037 0.109 0.000 0.822 25 A CB 0.994 20.086 19.000 0.154 0.000 1.131 25 A HN 0.896 nan 8.150 nan 0.000 0.493 26 S N 0.879 116.604 115.700 0.042 0.000 2.527 26 S HA 0.099 4.569 4.470 -0.001 0.000 0.222 26 S C 0.548 175.165 174.600 0.028 0.000 0.985 26 S CA 0.482 58.701 58.200 0.032 0.000 0.921 26 S CB -0.156 63.058 63.200 0.022 0.000 0.772 26 S HN 0.736 nan 8.310 nan 0.000 0.529 27 Q N 0.597 120.416 119.800 0.031 0.000 2.495 27 Q HA 0.401 4.740 4.340 -0.001 0.000 0.287 27 Q C -1.431 174.593 176.000 0.040 0.000 1.078 27 Q CA -1.013 54.806 55.803 0.026 0.000 0.793 27 Q CB 1.035 29.782 28.738 0.015 0.000 1.459 27 Q HN 0.210 nan 8.270 nan 0.000 0.422 28 N N 0.677 119.396 118.700 0.032 0.000 2.427 28 N HA 0.026 4.765 4.740 -0.001 0.000 0.269 28 N C 0.031 175.567 175.510 0.043 0.000 1.235 28 N CA 0.169 53.244 53.050 0.042 0.000 0.934 28 N CB 0.862 39.363 38.487 0.023 0.000 1.121 28 N HN 0.474 nan 8.380 nan 0.000 0.480 29 V N 1.520 121.483 119.914 0.082 0.000 3.483 29 V HA 0.500 4.620 4.120 -0.001 0.000 0.301 29 V C 1.359 177.472 176.094 0.032 0.000 1.389 29 V CA 0.229 62.541 62.300 0.020 0.000 1.101 29 V CB -0.692 31.088 31.823 -0.072 0.000 0.971 29 V HN 0.763 nan 8.190 nan 0.000 0.434 30 G N 2.415 111.272 108.800 0.095 0.000 2.561 30 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.289 30 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.289 30 G C 0.760 175.762 174.900 0.170 0.000 1.169 30 G CA 1.325 46.477 45.100 0.088 0.000 0.980 30 G HN 1.466 nan 8.290 nan 0.000 0.550 31 T N -2.185 112.430 114.554 0.102 0.000 3.182 31 T HA 0.665 5.015 4.350 -0.001 0.000 0.277 31 T C 1.000 175.663 174.700 -0.062 0.000 1.013 31 T CA 1.231 63.416 62.100 0.141 0.000 0.900 31 T CB 0.787 69.729 68.868 0.123 0.000 1.098 31 T HN 1.923 nan 8.240 nan 0.000 0.543 32 A N 1.535 124.216 122.820 -0.232 0.000 3.051 32 A HA 0.607 4.927 4.320 -0.001 0.000 0.257 32 A C 0.015 176.893 177.584 -1.177 0.000 1.785 32 A CA -0.298 51.326 52.037 -0.689 0.000 1.420 32 A CB -0.801 17.896 19.000 -0.506 0.000 1.063 32 A HN 0.442 nan 8.150 nan 0.000 0.630 33 V N 0.016 119.420 119.914 -0.849 0.000 2.925 33 V HA 0.800 4.920 4.120 -0.001 0.000 0.311 33 V C 0.124 176.018 176.094 -0.334 0.000 1.104 33 V CA -0.216 61.619 62.300 -0.775 0.000 0.954 33 V CB 1.917 33.052 31.823 -1.146 0.000 1.022 33 V HN 0.823 nan 8.190 nan 0.000 0.427 34 A N 2.731 125.391 122.820 -0.266 0.000 2.454 34 A HA 0.928 5.247 4.320 -0.001 0.000 0.302 34 A C -2.034 175.278 177.584 -0.454 0.000 1.079 34 A CA -0.562 51.380 52.037 -0.159 0.000 0.731 34 A CB 1.383 20.372 19.000 -0.019 0.000 1.299 34 A HN 0.779 nan 8.150 nan 0.000 0.413 35 W N 0.036 121.098 121.300 -0.396 0.000 2.702 35 W HA 0.674 5.334 4.660 -0.001 0.000 0.331 35 W C -1.225 174.890 176.519 -0.672 0.000 1.049 35 W CA 0.078 57.214 57.345 -0.348 0.000 1.230 35 W CB 1.631 31.015 29.460 -0.126 0.000 1.408 35 W HN 0.611 nan 8.180 nan 0.000 0.492 36 Y N 1.183 121.407 120.300 -0.127 0.000 2.485 36 Y HA 0.384 4.934 4.550 -0.001 0.000 0.345 36 Y C -0.013 175.643 175.900 -0.407 0.000 0.998 36 Y CA -1.343 56.511 58.100 -0.410 0.000 1.059 36 Y CB 2.064 39.960 38.460 -0.941 0.000 1.234 36 Y HN 0.292 nan 8.280 nan 0.000 0.461 37 Q N 2.755 122.464 119.800 -0.151 0.000 2.312 37 Q HA 0.442 4.782 4.340 -0.001 0.000 0.263 37 Q C -1.538 174.354 176.000 -0.180 0.000 0.995 37 Q CA -0.785 54.822 55.803 -0.326 0.000 0.853 37 Q CB 1.908 30.485 28.738 -0.268 0.000 1.300 37 Q HN 0.819 nan 8.270 nan 0.000 0.448 38 Q N 3.153 122.850 119.800 -0.170 0.000 2.331 38 Q HA 0.425 4.764 4.340 -0.001 0.000 0.272 38 Q C -1.690 174.291 176.000 -0.032 0.000 1.062 38 Q CA -0.585 55.213 55.803 -0.007 0.000 0.806 38 Q CB 1.950 30.794 28.738 0.176 0.000 1.312 38 Q HN 0.571 nan 8.270 nan 0.000 0.431 39 K N 2.962 123.358 120.400 -0.007 0.000 2.281 39 K HA 0.555 4.875 4.320 -0.001 0.000 0.242 39 K C -2.613 173.997 176.600 0.018 0.000 0.971 39 K CA -2.147 54.144 56.287 0.006 0.000 0.834 39 K CB 1.635 34.141 32.500 0.009 0.000 1.181 39 K HN 0.401 nan 8.250 nan 0.000 0.435 40 P HA -0.042 nan 4.420 nan 0.000 0.263 40 P C 0.346 177.654 177.300 0.012 0.000 1.195 40 P CA 0.931 64.044 63.100 0.022 0.000 0.762 40 P CB 0.333 32.050 31.700 0.028 0.000 0.799 41 G N 1.986 110.789 108.800 0.005 0.000 2.166 41 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.260 41 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.260 41 G C 0.018 174.917 174.900 -0.002 0.000 0.986 41 G CA 0.024 45.123 45.100 -0.002 0.000 0.683 41 G HN 0.584 nan 8.290 nan 0.000 0.527 42 Q N -0.286 119.515 119.800 0.002 0.000 2.359 42 Q HA 0.632 4.972 4.340 -0.001 0.000 0.275 42 Q C -0.023 175.980 176.000 0.004 0.000 1.082 42 Q CA -0.634 55.171 55.803 0.004 0.000 0.849 42 Q CB 1.578 30.322 28.738 0.010 0.000 1.377 42 Q HN 0.208 nan 8.270 nan 0.000 0.452 43 S N 2.532 118.235 115.700 0.005 0.000 2.549 43 S HA 0.144 4.613 4.470 -0.001 0.000 0.286 43 S C -2.201 172.413 174.600 0.024 0.000 1.314 43 S CA -0.834 57.369 58.200 0.005 0.000 1.062 43 S CB -0.118 63.086 63.200 0.007 0.000 0.865 43 S HN 0.331 nan 8.310 nan 0.000 0.498 44 P HA 0.140 nan 4.420 nan 0.000 0.270 44 P C -0.569 176.774 177.300 0.071 0.000 1.227 44 P CA -0.074 63.077 63.100 0.085 0.000 0.788 44 P CB 0.410 32.208 31.700 0.163 0.000 0.926 45 K N 0.932 121.391 120.400 0.098 0.000 2.468 45 K HA 0.415 4.735 4.320 -0.001 0.000 0.252 45 K C -1.115 175.577 176.600 0.154 0.000 0.932 45 K CA -1.138 55.212 56.287 0.105 0.000 0.794 45 K CB 1.867 34.391 32.500 0.039 0.000 1.241 45 K HN 0.209 nan 8.250 nan 0.000 0.428 46 L N 3.519 124.798 121.223 0.094 0.000 2.418 46 L HA 0.092 4.431 4.340 -0.001 0.000 0.274 46 L C 0.503 177.326 176.870 -0.078 0.000 1.135 46 L CA 0.567 55.330 54.840 -0.130 0.000 0.870 46 L CB 0.372 42.200 42.059 -0.385 0.000 1.154 46 L HN 0.742 nan 8.230 nan 0.000 0.462 47 M N 4.867 124.382 119.600 -0.142 0.000 2.999 47 M HA 0.312 4.792 4.480 -0.001 0.000 0.246 47 M C -0.063 176.253 176.300 0.027 0.000 1.478 47 M CA 0.672 55.921 55.300 -0.085 0.000 1.243 47 M CB 0.082 32.560 32.600 -0.202 0.000 1.213 47 M HN 0.334 nan 8.290 nan 0.000 0.564 48 I N 0.533 121.126 120.570 0.038 0.000 2.730 48 I HA 0.386 4.555 4.170 -0.001 0.000 0.298 48 I C -1.091 175.093 176.117 0.111 0.000 1.089 48 I CA -0.934 60.416 61.300 0.084 0.000 1.041 48 I CB 1.922 40.026 38.000 0.174 0.000 1.235 48 I HN 0.284 nan 8.210 nan 0.000 0.423 49 Y N 0.766 121.124 120.300 0.098 0.000 2.615 49 Y HA 0.571 5.120 4.550 -0.000 0.000 0.341 49 Y C 0.458 176.451 175.900 0.156 0.000 1.089 49 Y CA -1.562 56.606 58.100 0.112 0.000 1.049 49 Y CB 1.292 39.799 38.460 0.079 0.000 1.296 49 Y HN 0.547 nan 8.280 nan 0.000 0.470 50 S N 0.434 116.335 115.700 0.336 0.000 3.641 50 S HA -0.104 4.366 4.470 -0.001 0.000 0.346 50 S C 1.077 175.720 174.600 0.072 0.000 1.074 50 S CA 1.570 59.892 58.200 0.203 0.000 1.026 50 S CB -1.846 61.485 63.200 0.218 0.000 0.908 50 S HN 2.278 nan 8.310 nan 0.000 0.479 51 A N -1.078 121.784 122.820 0.070 0.000 3.976 51 A HA -0.363 3.957 4.320 -0.001 0.000 0.246 51 A C 1.609 179.295 177.584 0.170 0.000 0.591 51 A CA 2.655 54.797 52.037 0.176 0.000 1.143 51 A CB -2.296 16.894 19.000 0.317 0.000 1.238 51 A HN 2.097 nan 8.150 nan 0.000 0.666 52 S N -1.807 113.920 115.700 0.045 0.000 2.817 52 S HA 0.326 4.796 4.470 -0.001 0.000 0.262 52 S C -0.135 174.409 174.600 -0.093 0.000 1.051 52 S CA 0.218 58.421 58.200 0.004 0.000 1.185 52 S CB 0.011 63.224 63.200 0.021 0.000 1.152 52 S HN 0.533 nan 8.310 nan 0.000 0.653 53 N N 2.699 121.244 118.700 -0.258 0.000 2.438 53 N HA 0.339 5.078 4.740 -0.001 0.000 0.282 53 N C -0.656 174.620 175.510 -0.389 0.000 1.037 53 N CA -0.320 52.475 53.050 -0.424 0.000 0.942 53 N CB 1.334 39.328 38.487 -0.822 0.000 1.136 53 N HN 0.356 nan 8.380 nan 0.000 0.481 54 R N 1.907 122.320 120.500 -0.145 0.000 2.340 54 R HA 0.113 4.452 4.340 -0.001 0.000 0.300 54 R C -0.558 175.831 176.300 0.148 0.000 1.069 54 R CA -0.403 55.703 56.100 0.009 0.000 0.984 54 R CB 0.324 30.645 30.300 0.036 0.000 1.003 54 R HN 0.452 nan 8.270 nan 0.000 0.459 55 Y N 2.804 123.185 120.300 0.135 0.000 2.379 55 Y HA 0.032 4.582 4.550 -0.001 0.000 0.337 55 Y C 0.042 176.015 175.900 0.122 0.000 1.238 55 Y CA 0.154 58.397 58.100 0.238 0.000 1.405 55 Y CB 0.804 39.371 38.460 0.178 0.000 1.310 55 Y HN 0.641 nan 8.280 nan 0.000 0.569 56 T N 3.919 118.044 114.554 -0.716 0.000 2.923 56 T HA 0.283 4.633 4.350 -0.001 0.000 0.304 56 T C 1.182 175.709 174.700 -0.288 0.000 1.044 56 T CA 1.208 63.022 62.100 -0.477 0.000 1.141 56 T CB -0.243 68.278 68.868 -0.578 0.000 1.023 56 T HN 1.193 nan 8.240 nan 0.000 0.533 57 G N 1.357 110.084 108.800 -0.123 0.000 2.284 57 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.261 57 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.261 57 G C 0.383 175.287 174.900 0.006 0.000 0.997 57 G CA 0.203 45.276 45.100 -0.045 0.000 0.621 57 G HN 1.404 nan 8.290 nan 0.000 0.534 58 V N 1.381 121.305 119.914 0.017 0.000 2.686 58 V HA 0.661 4.781 4.120 -0.001 0.000 0.295 58 V C -1.398 174.756 176.094 0.099 0.000 1.055 58 V CA -1.425 60.898 62.300 0.039 0.000 1.050 58 V CB 1.003 32.815 31.823 -0.018 0.000 0.984 58 V HN 0.127 nan 8.190 nan 0.000 0.482 59 P HA 0.213 nan 4.420 nan 0.000 0.270 59 P C -0.071 177.347 177.300 0.196 0.000 1.223 59 P CA -0.101 63.111 63.100 0.187 0.000 0.785 59 P CB 0.423 32.266 31.700 0.239 0.000 0.923 60 D N 1.029 121.492 120.400 0.105 0.000 2.378 60 D HA -0.108 4.531 4.640 -0.001 0.000 0.222 60 D C 1.604 177.930 176.300 0.042 0.000 0.980 60 D CA 0.696 54.738 54.000 0.070 0.000 0.907 60 D CB -0.162 40.657 40.800 0.032 0.000 0.899 60 D HN 0.494 nan 8.370 nan 0.000 0.527 61 R N -0.286 120.225 120.500 0.019 0.000 2.307 61 R HA 0.029 4.369 4.340 -0.001 0.000 0.199 61 R C 0.085 176.236 176.300 -0.249 0.000 1.000 61 R CA 0.125 56.146 56.100 -0.133 0.000 1.023 61 R CB -0.317 29.859 30.300 -0.207 0.000 0.908 61 R HN -0.036 nan 8.270 nan 0.000 0.473 62 F N 2.094 122.015 119.950 -0.049 0.000 2.408 62 F HA 0.319 4.845 4.527 -0.001 0.000 0.344 62 F C 0.565 176.313 175.800 -0.087 0.000 1.112 62 F CA -0.171 57.780 58.000 -0.082 0.000 1.096 62 F CB 1.847 40.818 39.000 -0.049 0.000 1.129 62 F HN 0.008 nan 8.300 nan 0.000 0.486 63 T N -0.071 114.500 114.554 0.029 0.000 2.864 63 T HA 0.911 5.261 4.350 -0.001 0.000 0.299 63 T C -0.511 174.150 174.700 -0.065 0.000 1.166 63 T CA -1.037 61.056 62.100 -0.012 0.000 1.007 63 T CB 1.825 70.671 68.868 -0.037 0.000 1.219 63 T HN 0.816 nan 8.240 nan 0.000 0.506 64 G N -0.130 108.648 108.800 -0.036 0.000 2.660 64 G HA2 0.730 4.690 3.960 -0.001 0.000 0.294 64 G HA3 0.730 4.690 3.960 -0.001 0.000 0.294 64 G C -0.962 173.967 174.900 0.048 0.000 1.369 64 G CA -0.418 44.671 45.100 -0.019 0.000 0.912 64 G HN 1.473 nan 8.290 nan 0.000 0.479 65 S N -1.255 114.508 115.700 0.105 0.000 2.656 65 S HA 0.967 5.436 4.470 -0.001 0.000 0.273 65 S C -0.005 174.681 174.600 0.143 0.000 1.168 65 S CA 0.138 58.394 58.200 0.094 0.000 0.817 65 S CB 1.578 64.792 63.200 0.023 0.000 1.146 65 S HN 2.745 nan 8.310 nan 0.000 0.475 66 G N -0.150 108.667 108.800 0.029 0.000 2.479 66 G HA2 0.466 4.426 3.960 -0.001 0.000 0.686 66 G HA3 0.466 4.426 3.960 -0.001 0.000 0.686 66 G C -0.510 174.254 174.900 -0.227 0.000 1.295 66 G CA 0.256 45.252 45.100 -0.174 0.000 0.922 66 G HN 2.545 nan 8.290 nan 0.000 0.582 67 S N -1.570 113.773 115.700 -0.595 0.000 2.645 67 S HA 0.883 5.352 4.470 -0.001 0.000 0.268 67 S C 1.212 175.568 174.600 -0.407 0.000 1.110 67 S CA 0.727 58.746 58.200 -0.303 0.000 0.823 67 S CB 1.076 64.234 63.200 -0.070 0.000 1.091 67 S HN 3.205 nan 8.310 nan 0.000 0.466 68 G N 1.482 110.232 108.800 -0.084 0.000 3.274 68 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.313 68 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.313 68 G C 0.882 175.782 174.900 -0.000 0.000 1.295 68 G CA 1.712 46.785 45.100 -0.045 0.000 1.004 68 G HN 2.328 nan 8.290 nan 0.000 0.614 69 T N -2.701 111.770 114.554 -0.137 0.000 2.986 69 T HA 0.403 4.752 4.350 -0.001 0.000 0.264 69 T C -0.041 174.598 174.700 -0.101 0.000 0.964 69 T CA 0.906 63.004 62.100 -0.002 0.000 0.895 69 T CB 0.857 69.732 68.868 0.012 0.000 1.163 69 T HN 0.483 nan 8.240 nan 0.000 0.517 70 D N 1.105 121.249 120.400 -0.428 0.000 2.408 70 D HA 0.563 5.203 4.640 -0.001 0.000 0.243 70 D C -1.363 174.542 176.300 -0.658 0.000 1.075 70 D CA -0.236 53.574 54.000 -0.316 0.000 0.832 70 D CB 1.593 42.288 40.800 -0.174 0.000 1.162 70 D HN 0.211 nan 8.370 nan 0.000 0.515 71 F N 0.152 120.173 119.950 0.119 0.000 2.577 71 F HA 0.471 4.998 4.527 -0.001 0.000 0.318 71 F C 0.440 176.425 175.800 0.308 0.000 1.065 71 F CA -0.575 57.551 58.000 0.209 0.000 0.929 71 F CB 2.439 41.581 39.000 0.237 0.000 1.237 71 F HN -0.078 nan 8.300 nan 0.000 0.468 72 T N 2.816 117.629 114.554 0.433 0.000 2.971 72 T HA 0.470 4.820 4.350 -0.001 0.000 0.304 72 T C -1.708 172.890 174.700 -0.171 0.000 1.038 72 T CA -0.465 61.726 62.100 0.153 0.000 1.007 72 T CB 1.753 70.640 68.868 0.031 0.000 1.055 72 T HN 0.471 nan 8.240 nan 0.000 0.451 73 L N 3.273 124.071 121.223 -0.709 0.000 2.282 73 L HA 0.749 5.088 4.340 -0.001 0.000 0.288 73 L C -0.472 176.088 176.870 -0.516 0.000 1.033 73 L CA 0.312 54.572 54.840 -0.967 0.000 0.807 73 L CB 1.245 42.252 42.059 -1.753 0.000 1.209 73 L HN 0.640 nan 8.230 nan 0.000 0.423 74 T N 6.539 120.889 114.554 -0.340 0.000 2.824 74 T HA 0.595 4.944 4.350 -0.001 0.000 0.282 74 T C -0.248 174.277 174.700 -0.292 0.000 0.993 74 T CA -0.164 61.778 62.100 -0.263 0.000 0.967 74 T CB 0.930 69.692 68.868 -0.175 0.000 0.960 74 T HN 0.443 nan 8.240 nan 0.000 0.441 75 I N 2.550 122.911 120.570 -0.349 0.000 2.355 75 I HA 0.343 4.513 4.170 -0.001 0.000 0.288 75 I C 0.293 176.219 176.117 -0.318 0.000 0.999 75 I CA -0.623 60.385 61.300 -0.487 0.000 1.163 75 I CB 1.500 39.147 38.000 -0.588 0.000 1.316 75 I HN 0.488 nan 8.210 nan 0.000 0.454 76 S N 4.592 120.124 115.700 -0.281 0.000 2.554 76 S HA 0.206 4.676 4.470 -0.001 0.000 0.278 76 S C 0.462 174.955 174.600 -0.178 0.000 1.242 76 S CA -0.344 57.747 58.200 -0.182 0.000 1.051 76 S CB 0.793 63.911 63.200 -0.136 0.000 0.986 76 S HN 0.757 nan 8.310 nan 0.000 0.502 77 N N 1.770 120.394 118.700 -0.126 0.000 2.667 77 N HA -0.191 4.549 4.740 -0.001 0.000 0.263 77 N C -0.247 175.191 175.510 -0.120 0.000 1.038 77 N CA 0.331 53.320 53.050 -0.101 0.000 0.749 77 N CB -1.025 37.414 38.487 -0.080 0.000 0.892 77 N HN 0.749 nan 8.380 nan 0.000 0.546 78 M N 0.711 120.235 119.600 -0.126 0.000 2.245 78 M HA -0.086 4.393 4.480 -0.001 0.000 0.335 78 M C 0.313 176.576 176.300 -0.061 0.000 1.155 78 M CA 0.813 56.041 55.300 -0.120 0.000 1.055 78 M CB 0.287 32.834 32.600 -0.088 0.000 1.670 78 M HN 0.250 nan 8.290 nan 0.000 0.447 79 Q N 1.948 121.726 119.800 -0.037 0.000 2.359 79 Q HA 0.345 4.685 4.340 -0.001 0.000 0.275 79 Q C 0.848 176.871 176.000 0.037 0.000 1.082 79 Q CA -0.414 55.392 55.803 0.004 0.000 0.849 79 Q CB 1.696 30.444 28.738 0.016 0.000 1.377 79 Q HN 0.815 nan 8.270 nan 0.000 0.452 80 S N 0.898 116.621 115.700 0.037 0.000 2.374 80 S HA -0.241 4.229 4.470 -0.001 0.000 0.227 80 S C 1.394 176.037 174.600 0.073 0.000 1.037 80 S CA 1.989 60.218 58.200 0.047 0.000 1.024 80 S CB -0.115 63.105 63.200 0.033 0.000 0.861 80 S HN 0.726 nan 8.310 nan 0.000 0.456 81 E N 1.389 121.638 120.200 0.082 0.000 2.333 81 E HA -0.184 4.166 4.350 -0.001 0.000 0.198 81 E C 0.481 177.177 176.600 0.159 0.000 1.007 81 E CA 1.210 57.672 56.400 0.105 0.000 0.845 81 E CB -0.304 29.456 29.700 0.101 0.000 0.766 81 E HN 0.333 nan 8.360 nan 0.000 0.507 82 D N 0.972 121.485 120.400 0.188 0.000 2.363 82 D HA 0.044 4.683 4.640 -0.001 0.000 0.220 82 D C 0.334 176.818 176.300 0.308 0.000 0.994 82 D CA 0.375 54.557 54.000 0.302 0.000 0.890 82 D CB -0.003 40.922 40.800 0.210 0.000 0.906 82 D HN 0.258 nan 8.370 nan 0.000 0.530 83 L N 1.002 122.345 121.223 0.199 0.000 2.456 83 L HA 0.363 4.703 4.340 -0.001 0.000 0.277 83 L C 0.470 177.439 176.870 0.164 0.000 1.124 83 L CA -0.140 54.814 54.840 0.190 0.000 0.880 83 L CB 0.223 42.361 42.059 0.131 0.000 1.192 83 L HN -0.062 nan 8.230 nan 0.000 0.463 84 A N 3.070 126.000 122.820 0.183 0.000 2.438 84 A HA 0.512 4.832 4.320 -0.001 0.000 0.301 84 A C -1.825 175.754 177.584 -0.008 0.000 1.101 84 A CA -0.847 51.205 52.037 0.025 0.000 0.621 84 A CB 0.814 19.732 19.000 -0.135 0.000 1.350 84 A HN 0.474 nan 8.150 nan 0.000 0.496 85 D N -0.097 120.248 120.400 -0.092 0.000 2.210 85 D HA 0.634 5.273 4.640 -0.001 0.000 0.249 85 D C -1.318 174.866 176.300 -0.193 0.000 1.062 85 D CA 0.882 54.892 54.000 0.017 0.000 0.891 85 D CB 0.638 41.505 40.800 0.110 0.000 1.186 85 D HN 0.345 nan 8.370 nan 0.000 0.432 86 Y N 0.873 121.337 120.300 0.275 0.000 2.462 86 Y HA 0.542 5.091 4.550 -0.001 0.000 0.346 86 Y C -0.518 175.652 175.900 0.451 0.000 0.976 86 Y CA -1.234 57.035 58.100 0.282 0.000 1.044 86 Y CB 1.369 39.984 38.460 0.258 0.000 1.230 86 Y HN 0.258 nan 8.280 nan 0.000 0.455 87 F N 0.388 120.653 119.950 0.524 0.000 2.608 87 F HA 0.766 5.293 4.527 -0.001 0.000 0.309 87 F C -0.673 175.280 175.800 0.256 0.000 1.103 87 F CA -1.807 56.418 58.000 0.375 0.000 0.954 87 F CB 0.193 39.339 39.000 0.243 0.000 1.267 87 F HN 0.584 nan 8.300 nan 0.000 0.444 88 c N 1.557 120.128 118.600 -0.048 0.000 2.347 88 c HA 0.858 5.427 4.570 -0.001 0.000 0.366 88 c C -0.480 173.545 174.090 -0.109 0.000 1.241 88 c CA -0.423 55.515 56.329 -0.651 0.000 2.360 88 c CB 1.472 43.207 42.510 -1.292 0.000 2.290 88 c HN 1.127 nan 8.230 nan 0.000 0.587 89 Q N 0.966 120.590 119.800 -0.292 0.000 2.353 89 Q HA 0.446 4.786 4.340 -0.001 0.000 0.275 89 Q C -1.720 174.041 176.000 -0.397 0.000 1.029 89 Q CA -0.090 55.518 55.803 -0.325 0.000 0.848 89 Q CB 2.247 30.844 28.738 -0.236 0.000 1.390 89 Q HN 0.972 nan 8.270 nan 0.000 0.401 90 Q N 1.752 121.312 119.800 -0.399 0.000 2.235 90 Q HA 0.455 4.795 4.340 -0.001 0.000 0.256 90 Q C -1.023 174.836 176.000 -0.234 0.000 0.951 90 Q CA -0.369 55.184 55.803 -0.417 0.000 0.890 90 Q CB 0.834 29.377 28.738 -0.325 0.000 1.279 90 Q HN 0.663 nan 8.270 nan 0.000 0.444 91 Y N -0.564 119.651 120.300 -0.142 0.000 2.696 91 Y HA 0.510 5.059 4.550 -0.000 0.000 0.255 91 Y C 0.998 176.868 175.900 -0.049 0.000 1.103 91 Y CA -0.641 57.420 58.100 -0.064 0.000 1.126 91 Y CB 0.042 38.480 38.460 -0.037 0.000 1.197 91 Y HN 0.647 nan 8.280 nan 0.000 0.574 92 S N 1.006 116.652 115.700 -0.091 0.000 2.368 92 S HA 0.063 4.533 4.470 -0.001 0.000 0.224 92 S C 0.810 175.399 174.600 -0.017 0.000 1.029 92 S CA 1.263 59.425 58.200 -0.065 0.000 0.988 92 S CB -0.213 62.931 63.200 -0.092 0.000 0.838 92 S HN 0.722 nan 8.310 nan 0.000 0.462 93 S N -1.218 114.485 115.700 0.004 0.000 2.636 93 S HA 0.582 5.052 4.470 -0.001 0.000 0.268 93 S C -1.651 173.036 174.600 0.145 0.000 1.159 93 S CA -1.000 57.194 58.200 -0.010 0.000 0.815 93 S CB 0.446 63.638 63.200 -0.013 0.000 1.130 93 S HN 0.136 nan 8.310 nan 0.000 0.471 94 Y N 2.086 122.384 120.300 -0.003 0.000 2.307 94 Y HA 0.613 5.163 4.550 -0.001 0.000 0.324 94 Y C -1.710 174.185 175.900 -0.009 0.000 1.238 94 Y CA -2.229 55.867 58.100 -0.006 0.000 1.280 94 Y CB -0.170 38.290 38.460 0.001 0.000 1.248 94 Y HN 0.556 nan 8.280 nan 0.000 0.508 95 P HA 0.235 nan 4.420 nan 0.000 0.278 95 P C -0.780 176.544 177.300 0.041 0.000 1.238 95 P CA -0.376 62.742 63.100 0.031 0.000 0.794 95 P CB 1.054 32.735 31.700 -0.032 0.000 0.955 96 L N 2.031 123.248 121.223 -0.011 0.000 2.490 96 L HA 0.210 4.549 4.340 -0.001 0.000 0.274 96 L C 1.131 177.924 176.870 -0.129 0.000 1.201 96 L CA 0.413 55.228 54.840 -0.042 0.000 0.869 96 L CB -0.085 41.940 42.059 -0.057 0.000 1.123 96 L HN 0.581 nan 8.230 nan 0.000 0.484 97 T N -0.926 113.484 114.554 -0.239 0.000 2.906 97 T HA 0.712 5.061 4.350 -0.001 0.000 0.295 97 T C -0.713 173.758 174.700 -0.382 0.000 1.061 97 T CA -0.756 61.237 62.100 -0.178 0.000 1.000 97 T CB 1.685 70.517 68.868 -0.061 0.000 1.103 97 T HN 0.157 nan 8.240 nan 0.000 0.486 98 F N -0.029 119.910 119.950 -0.019 0.000 2.579 98 F HA 0.730 5.256 4.527 -0.001 0.000 0.324 98 F C 1.101 176.895 175.800 -0.010 0.000 1.058 98 F CA -0.767 57.238 58.000 0.007 0.000 0.944 98 F CB 1.765 40.749 39.000 -0.027 0.000 1.245 98 F HN 1.013 nan 8.300 nan 0.000 0.477 99 G N -0.096 108.837 108.800 0.222 0.000 2.599 99 G HA2 0.429 4.389 3.960 -0.001 0.000 0.264 99 G HA3 0.429 4.389 3.960 -0.001 0.000 0.264 99 G C 0.425 175.407 174.900 0.137 0.000 1.200 99 G CA -0.171 45.014 45.100 0.142 0.000 0.896 99 G HN 0.899 nan 8.290 nan 0.000 0.536 100 A N -0.512 122.358 122.820 0.084 0.000 2.238 100 A HA 0.550 4.870 4.320 -0.001 0.000 0.208 100 A C 1.429 179.033 177.584 0.034 0.000 1.177 100 A CA 1.221 53.271 52.037 0.022 0.000 0.804 100 A CB -0.916 18.088 19.000 0.007 0.000 0.823 100 A HN 2.538 nan 8.150 nan 0.000 0.482 101 G N -2.092 106.800 108.800 0.154 0.000 2.692 101 G HA2 0.101 4.060 3.960 -0.001 0.000 0.686 101 G HA3 0.101 4.060 3.960 -0.001 0.000 0.686 101 G C -0.511 174.478 174.900 0.148 0.000 1.243 101 G CA -0.346 44.890 45.100 0.227 0.000 0.782 101 G HN 0.673 nan 8.290 nan 0.000 0.625 102 T N 1.847 116.535 114.554 0.225 0.000 2.879 102 T HA 0.552 4.902 4.350 -0.001 0.000 0.290 102 T C 0.030 174.845 174.700 0.192 0.000 0.993 102 T CA -0.609 61.582 62.100 0.151 0.000 0.975 102 T CB 1.687 70.692 68.868 0.227 0.000 0.981 102 T HN 0.713 nan 8.240 nan 0.000 0.439 103 K N 3.593 124.038 120.400 0.075 0.000 2.240 103 K HA 0.463 4.783 4.320 -0.001 0.000 0.271 103 K C -0.907 175.870 176.600 0.294 0.000 1.018 103 K CA -0.812 55.593 56.287 0.196 0.000 0.874 103 K CB 0.561 33.178 32.500 0.195 0.000 1.098 103 K HN 0.258 nan 8.250 nan 0.000 0.458 104 L N 4.380 125.793 121.223 0.316 0.000 2.313 104 L HA 0.257 4.597 4.340 -0.001 0.000 0.282 104 L C 0.003 177.029 176.870 0.260 0.000 1.092 104 L CA 0.539 55.548 54.840 0.282 0.000 0.831 104 L CB 0.932 43.172 42.059 0.302 0.000 1.159 104 L HN 0.706 nan 8.230 nan 0.000 0.442 105 E N 2.101 122.453 120.200 0.254 0.000 2.339 105 E HA 0.478 4.828 4.350 -0.001 0.000 0.262 105 E C -1.333 175.385 176.600 0.196 0.000 0.934 105 E CA -1.211 55.334 56.400 0.243 0.000 0.802 105 E CB 2.470 32.361 29.700 0.318 0.000 1.275 105 E HN 0.193 nan 8.360 nan 0.000 0.427 106 L N 1.549 122.870 121.223 0.163 0.000 2.334 106 L HA 0.274 4.614 4.340 -0.001 0.000 0.277 106 L C -0.384 176.556 176.870 0.116 0.000 1.075 106 L CA 0.078 54.980 54.840 0.103 0.000 0.804 106 L CB 0.746 42.826 42.059 0.034 0.000 1.174 106 L HN 0.279 nan 8.230 nan 0.000 0.438 107 K N 4.411 124.846 120.400 0.058 0.000 2.143 107 K HA 0.562 4.882 4.320 -0.001 0.000 0.272 107 K C -0.578 175.894 176.600 -0.214 0.000 1.001 107 K CA -0.543 55.747 56.287 0.005 0.000 0.915 107 K CB 1.376 33.916 32.500 0.066 0.000 1.047 107 K HN 0.762 nan 8.250 nan 0.000 0.458 108 R N 0.110 120.284 120.500 -0.543 0.000 2.870 108 R HA 0.600 4.939 4.340 -0.001 0.000 0.262 108 R C -1.206 174.837 176.300 -0.428 0.000 1.112 108 R CA -1.049 54.771 56.100 -0.466 0.000 0.976 108 R CB 0.450 30.456 30.300 -0.490 0.000 1.261 108 R HN 0.438 nan 8.270 nan 0.000 0.453 109 A N 0.992 123.677 122.820 -0.225 0.000 2.425 109 A HA 0.247 4.566 4.320 -0.001 0.000 0.249 109 A C -0.646 176.967 177.584 0.049 0.000 1.084 109 A CA -0.314 51.688 52.037 -0.058 0.000 0.781 109 A CB -0.119 18.868 19.000 -0.021 0.000 1.019 109 A HN 0.606 nan 8.150 nan 0.000 0.490 110 D N 0.614 121.138 120.400 0.207 0.000 2.443 110 D HA 0.427 5.067 4.640 -0.001 0.000 0.239 110 D C 0.153 176.616 176.300 0.272 0.000 1.136 110 D CA 1.380 55.596 54.000 0.359 0.000 0.879 110 D CB 0.918 41.876 40.800 0.264 0.000 1.195 110 D HN 0.740 nan 8.370 nan 0.000 0.443 111 A N 0.916 123.945 122.820 0.348 0.000 2.422 111 A HA 0.689 5.009 4.320 -0.001 0.000 0.302 111 A C -0.563 177.173 177.584 0.253 0.000 1.041 111 A CA -0.725 51.458 52.037 0.242 0.000 0.708 111 A CB 1.548 20.667 19.000 0.198 0.000 1.257 111 A HN 0.541 nan 8.150 nan 0.000 0.414 112 A N 3.681 126.602 122.820 0.168 0.000 2.354 112 A HA 0.738 5.057 4.320 -0.001 0.000 0.269 112 A C -2.238 175.376 177.584 0.051 0.000 1.109 112 A CA -1.383 50.715 52.037 0.102 0.000 0.800 112 A CB -0.227 18.827 19.000 0.091 0.000 1.045 112 A HN 0.610 nan 8.150 nan 0.000 0.489 113 P HA 0.193 nan 4.420 nan 0.000 0.274 113 P C -0.494 176.829 177.300 0.038 0.000 1.231 113 P CA 0.017 63.137 63.100 0.033 0.000 0.790 113 P CB 0.709 32.296 31.700 -0.188 0.000 0.951 114 T N 1.867 116.475 114.554 0.090 0.000 2.738 114 T HA 0.293 4.642 4.350 -0.001 0.000 0.298 114 T C 0.174 174.929 174.700 0.091 0.000 0.962 114 T CA -0.284 61.861 62.100 0.074 0.000 0.972 114 T CB 0.119 69.035 68.868 0.080 0.000 0.928 114 T HN 0.088 nan 8.240 nan 0.000 0.474 115 V N 3.544 123.488 119.914 0.050 0.000 2.472 115 V HA 0.647 4.767 4.120 -0.001 0.000 0.290 115 V C 0.150 176.271 176.094 0.044 0.000 1.037 115 V CA -0.627 61.700 62.300 0.045 0.000 0.908 115 V CB 1.695 33.500 31.823 -0.031 0.000 0.985 115 V HN 0.910 nan 8.190 nan 0.000 0.454 116 S N 4.479 120.228 115.700 0.082 0.000 2.548 116 S HA 0.675 5.145 4.470 -0.001 0.000 0.276 116 S C -0.773 173.747 174.600 -0.132 0.000 1.129 116 S CA -0.412 57.772 58.200 -0.028 0.000 0.931 116 S CB 1.951 65.243 63.200 0.152 0.000 1.068 116 S HN 0.691 nan 8.310 nan 0.000 0.480 117 I N 2.537 122.900 120.570 -0.346 0.000 2.646 117 I HA 0.696 4.865 4.170 -0.001 0.000 0.299 117 I C -1.922 173.869 176.117 -0.542 0.000 1.036 117 I CA -1.113 60.071 61.300 -0.193 0.000 1.074 117 I CB 1.139 39.173 38.000 0.056 0.000 1.258 117 I HN 0.599 nan 8.210 nan 0.000 0.430 118 F N 6.416 126.404 119.950 0.064 0.000 2.547 118 F HA 0.540 5.067 4.527 -0.000 0.000 0.316 118 F C -2.331 173.341 175.800 -0.213 0.000 1.121 118 F CA -2.110 55.838 58.000 -0.087 0.000 0.911 118 F CB 1.466 40.424 39.000 -0.070 0.000 1.179 118 F HN 0.246 nan 8.300 nan 0.000 0.443 119 P HA 0.203 nan 4.420 nan 0.000 0.272 119 P C -2.600 174.533 177.300 -0.280 0.000 1.240 119 P CA -1.197 61.520 63.100 -0.637 0.000 0.791 119 P CB 0.011 31.204 31.700 -0.845 0.000 0.978 120 P HA -0.003 nan 4.420 nan 0.000 0.265 120 P C -0.131 177.043 177.300 -0.209 0.000 1.187 120 P CA 0.386 63.284 63.100 -0.337 0.000 0.766 120 P CB 0.061 31.400 31.700 -0.600 0.000 0.820 121 S N 0.872 116.485 115.700 -0.145 0.000 2.592 121 S HA 0.122 4.592 4.470 -0.001 0.000 0.271 121 S C 1.489 176.041 174.600 -0.079 0.000 1.326 121 S CA 0.105 58.250 58.200 -0.091 0.000 1.024 121 S CB 0.660 63.817 63.200 -0.072 0.000 0.921 121 S HN 0.484 nan 8.310 nan 0.000 0.527 122 S N 1.547 117.219 115.700 -0.047 0.000 2.400 122 S HA -0.232 4.238 4.470 -0.001 0.000 0.232 122 S C 1.345 175.927 174.600 -0.030 0.000 1.025 122 S CA 1.355 59.539 58.200 -0.026 0.000 0.993 122 S CB -0.871 62.323 63.200 -0.010 0.000 0.808 122 S HN 0.858 nan 8.310 nan 0.000 0.478 123 E N 1.254 121.433 120.200 -0.035 0.000 2.051 123 E HA -0.223 4.127 4.350 -0.001 0.000 0.192 123 E C 2.366 178.941 176.600 -0.042 0.000 0.991 123 E CA 1.309 57.689 56.400 -0.033 0.000 0.799 123 E CB -0.292 29.389 29.700 -0.033 0.000 0.748 123 E HN 0.749 nan 8.360 nan 0.000 0.449 124 Q N 0.900 120.663 119.800 -0.060 0.000 2.124 124 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 124 Q C 2.226 178.186 176.000 -0.067 0.000 0.977 124 Q CA 0.893 56.654 55.803 -0.071 0.000 0.850 124 Q CB 0.018 28.695 28.738 -0.100 0.000 0.901 124 Q HN 0.303 nan 8.270 nan 0.000 0.429 125 L N 0.470 121.653 121.223 -0.068 0.000 2.083 125 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 125 L C 2.652 179.510 176.870 -0.018 0.000 1.083 125 L CA 1.637 56.450 54.840 -0.045 0.000 0.752 125 L CB -0.725 41.318 42.059 -0.026 0.000 0.899 125 L HN 0.441 nan 8.230 nan 0.000 0.433 126 T N -5.008 109.536 114.554 -0.017 0.000 3.051 126 T HA -0.093 4.256 4.350 -0.001 0.000 0.269 126 T C 1.719 176.412 174.700 -0.012 0.000 1.127 126 T CA 1.255 63.350 62.100 -0.009 0.000 1.107 126 T CB -0.113 68.749 68.868 -0.009 0.000 0.898 126 T HN 0.132 nan 8.240 nan 0.000 0.517 127 S N 0.047 115.735 115.700 -0.020 0.000 2.548 127 S HA 0.442 4.912 4.470 -0.001 0.000 0.215 127 S C 1.755 176.344 174.600 -0.018 0.000 0.976 127 S CA 0.331 58.519 58.200 -0.020 0.000 0.908 127 S CB -0.134 63.049 63.200 -0.028 0.000 0.781 127 S HN 0.974 nan 8.310 nan 0.000 0.519 128 G N 0.839 109.630 108.800 -0.015 0.000 2.175 128 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.244 128 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.244 128 G C 0.201 175.092 174.900 -0.015 0.000 0.982 128 G CA -0.184 44.911 45.100 -0.008 0.000 0.641 128 G HN 0.821 nan 8.290 nan 0.000 0.527 129 G N -1.032 107.746 108.800 -0.037 0.000 2.511 129 G HA2 0.900 4.860 3.960 -0.001 0.000 0.318 129 G HA3 0.900 4.860 3.960 -0.001 0.000 0.318 129 G C -0.477 174.359 174.900 -0.107 0.000 1.210 129 G CA -0.120 44.946 45.100 -0.057 0.000 0.969 129 G HN 1.681 nan 8.290 nan 0.000 0.484 130 A N 0.454 123.185 122.820 -0.147 0.000 2.530 130 A HA 0.690 5.009 4.320 -0.001 0.000 0.279 130 A C -0.388 177.025 177.584 -0.285 0.000 1.109 130 A CA -0.433 51.426 52.037 -0.296 0.000 0.763 130 A CB 1.109 19.848 19.000 -0.436 0.000 1.257 130 A HN 0.715 nan 8.150 nan 0.000 0.424 131 S N 0.935 116.478 115.700 -0.262 0.000 2.451 131 S HA 0.595 5.065 4.470 -0.001 0.000 0.301 131 S C -0.180 174.287 174.600 -0.221 0.000 1.116 131 S CA -0.492 57.579 58.200 -0.215 0.000 1.093 131 S CB 1.463 64.574 63.200 -0.149 0.000 1.017 131 S HN 0.697 nan 8.310 nan 0.000 0.482 132 V N 3.870 123.657 119.914 -0.210 0.000 2.357 132 V HA 0.519 4.639 4.120 -0.001 0.000 0.284 132 V C 0.007 176.128 176.094 0.045 0.000 1.018 132 V CA -0.764 61.501 62.300 -0.057 0.000 0.841 132 V CB 1.139 32.945 31.823 -0.027 0.000 0.991 132 V HN 0.667 nan 8.190 nan 0.000 0.437 133 V N 5.077 125.073 119.914 0.136 0.000 2.581 133 V HA 0.754 4.874 4.120 -0.001 0.000 0.303 133 V C -0.520 175.667 176.094 0.154 0.000 1.041 133 V CA -0.302 62.049 62.300 0.085 0.000 0.907 133 V CB 1.600 33.310 31.823 -0.188 0.000 0.994 133 V HN 1.038 nan 8.190 nan 0.000 0.442 134 c N 7.090 125.747 118.600 0.095 0.000 2.396 134 c HA 0.792 5.362 4.570 -0.001 0.000 0.321 134 c C -0.914 173.139 174.090 -0.061 0.000 1.233 134 c CA -0.674 55.670 56.329 0.025 0.000 1.440 134 c CB 0.382 42.900 42.510 0.014 0.000 2.110 134 c HN 0.824 nan 8.230 nan 0.000 0.473 135 F N 5.381 125.467 119.950 0.227 0.000 2.443 135 F HA 0.715 5.242 4.527 -0.000 0.000 0.335 135 F C -0.056 175.820 175.800 0.127 0.000 1.104 135 F CA -0.983 57.130 58.000 0.188 0.000 1.013 135 F CB 1.437 40.568 39.000 0.220 0.000 1.136 135 F HN 0.264 nan 8.300 nan 0.000 0.470 136 L N 3.753 125.180 121.223 0.340 0.000 2.417 136 L HA 0.364 4.704 4.340 -0.001 0.000 0.259 136 L C -0.712 176.383 176.870 0.375 0.000 1.023 136 L CA -0.184 54.794 54.840 0.230 0.000 0.901 136 L CB 0.711 42.818 42.059 0.079 0.000 1.227 136 L HN 0.530 nan 8.230 nan 0.000 0.454 137 N N 1.498 120.370 118.700 0.287 0.000 2.466 137 N HA 0.412 5.152 4.740 -0.001 0.000 0.294 137 N C -0.444 175.186 175.510 0.200 0.000 1.129 137 N CA -0.965 52.216 53.050 0.217 0.000 0.931 137 N CB 0.659 39.207 38.487 0.101 0.000 1.193 137 N HN 0.440 nan 8.380 nan 0.000 0.500 138 N N 0.163 118.905 118.700 0.070 0.000 2.667 138 N HA -0.210 4.529 4.740 -0.001 0.000 0.263 138 N C -1.488 174.084 175.510 0.103 0.000 1.038 138 N CA 0.596 53.656 53.050 0.016 0.000 0.749 138 N CB -1.365 37.136 38.487 0.024 0.000 0.892 138 N HN 0.401 nan 8.380 nan 0.000 0.546 139 F N -1.902 118.082 119.950 0.056 0.000 2.594 139 F HA 0.866 5.392 4.527 -0.000 0.000 0.335 139 F C -0.329 175.611 175.800 0.233 0.000 1.058 139 F CA -1.510 56.505 58.000 0.025 0.000 0.981 139 F CB 1.306 40.149 39.000 -0.261 0.000 1.289 139 F HN 0.016 nan 8.300 nan 0.000 0.490 140 Y N 1.746 122.296 120.300 0.418 0.000 2.474 140 Y HA 0.461 5.011 4.550 -0.000 0.000 0.326 140 Y C -3.003 173.196 175.900 0.497 0.000 1.160 140 Y CA -2.190 56.163 58.100 0.422 0.000 1.056 140 Y CB 2.268 40.871 38.460 0.239 0.000 1.330 140 Y HN 0.534 nan 8.280 nan 0.000 0.447 141 P HA 0.143 nan 4.420 nan 0.000 0.277 141 P C -0.459 176.745 177.300 -0.158 0.000 1.276 141 P CA -0.081 62.532 63.100 -0.813 0.000 0.788 141 P CB 1.176 32.538 31.700 -0.564 0.000 1.114 142 K N -0.845 119.225 120.400 -0.550 0.000 2.211 142 K HA -0.057 4.263 4.320 -0.001 0.000 0.203 142 K C -0.147 176.408 176.600 -0.075 0.000 1.050 142 K CA 0.985 56.949 56.287 -0.539 0.000 0.945 142 K CB -1.004 30.660 32.500 -1.394 0.000 0.732 142 K HN 0.237 nan 8.250 nan 0.000 0.451 143 D N 1.318 121.647 120.400 -0.118 0.000 2.451 143 D HA 0.181 4.820 4.640 -0.001 0.000 0.254 143 D C -0.488 175.821 176.300 0.015 0.000 1.204 143 D CA 0.703 54.661 54.000 -0.070 0.000 0.896 143 D CB 0.512 41.248 40.800 -0.107 0.000 1.136 143 D HN 0.304 nan 8.370 nan 0.000 0.499 144 I N 1.850 122.406 120.570 -0.022 0.000 2.908 144 I HA 0.338 4.508 4.170 -0.001 0.000 0.300 144 I C -1.636 174.436 176.117 -0.074 0.000 1.385 144 I CA -0.808 60.449 61.300 -0.072 0.000 1.004 144 I CB 2.054 39.851 38.000 -0.339 0.000 1.309 144 I HN 0.199 nan 8.210 nan 0.000 0.449 145 N N 3.387 122.036 118.700 -0.085 0.000 2.295 145 N HA 0.673 5.413 4.740 -0.001 0.000 0.293 145 N C -1.742 173.718 175.510 -0.084 0.000 1.040 145 N CA -0.325 52.689 53.050 -0.060 0.000 0.840 145 N CB 2.678 41.140 38.487 -0.042 0.000 1.468 145 N HN 0.217 nan 8.380 nan 0.000 0.478 146 V N 2.035 121.913 119.914 -0.060 0.000 2.555 146 V HA 0.533 4.652 4.120 -0.001 0.000 0.302 146 V C -0.237 175.816 176.094 -0.069 0.000 1.038 146 V CA -0.704 61.536 62.300 -0.100 0.000 0.887 146 V CB 1.649 33.429 31.823 -0.071 0.000 0.991 146 V HN 0.525 nan 8.190 nan 0.000 0.434 147 K N 3.098 123.408 120.400 -0.149 0.000 2.378 147 K HA 0.481 4.801 4.320 -0.001 0.000 0.252 147 K C -2.020 174.475 176.600 -0.175 0.000 0.931 147 K CA -0.573 55.670 56.287 -0.073 0.000 0.794 147 K CB 2.004 34.470 32.500 -0.057 0.000 1.181 147 K HN 0.643 nan 8.250 nan 0.000 0.425 148 W N 2.697 123.989 121.300 -0.014 0.000 2.551 148 W HA 0.445 5.104 4.660 -0.001 0.000 0.330 148 W C -0.275 176.219 176.519 -0.042 0.000 1.063 148 W CA -0.547 56.791 57.345 -0.011 0.000 1.222 148 W CB 1.651 31.121 29.460 0.018 0.000 1.349 148 W HN 0.277 nan 8.180 nan 0.000 0.536 149 K N 3.531 124.043 120.400 0.186 0.000 2.507 149 K HA 0.517 4.836 4.320 -0.001 0.000 0.251 149 K C -1.136 175.428 176.600 -0.060 0.000 0.943 149 K CA -0.712 55.589 56.287 0.025 0.000 0.794 149 K CB 1.921 34.391 32.500 -0.049 0.000 1.188 149 K HN 0.349 nan 8.250 nan 0.000 0.428 150 I N 3.039 123.493 120.570 -0.193 0.000 2.354 150 I HA 0.128 4.297 4.170 -0.001 0.000 0.286 150 I C -0.440 175.396 176.117 -0.470 0.000 1.007 150 I CA -0.389 60.621 61.300 -0.484 0.000 1.167 150 I CB 1.353 39.023 38.000 -0.550 0.000 1.320 150 I HN 0.691 nan 8.210 nan 0.000 0.458 151 D N 5.415 125.553 120.400 -0.436 0.000 2.723 151 D HA -0.180 4.460 4.640 -0.001 0.000 0.236 151 D C 1.145 177.335 176.300 -0.184 0.000 1.138 151 D CA 1.633 55.471 54.000 -0.271 0.000 0.676 151 D CB -0.831 39.837 40.800 -0.220 0.000 1.069 151 D HN 1.142 nan 8.370 nan 0.000 0.430 152 G N -0.893 107.806 108.800 -0.168 0.000 2.162 152 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.260 152 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.260 152 G C 0.262 175.104 174.900 -0.097 0.000 0.976 152 G CA 0.823 45.855 45.100 -0.113 0.000 0.655 152 G HN 0.973 nan 8.290 nan 0.000 0.533 153 S N -0.254 115.374 115.700 -0.121 0.000 2.454 153 S HA 0.536 5.005 4.470 -0.001 0.000 0.306 153 S C 0.147 174.708 174.600 -0.065 0.000 1.100 153 S CA -0.075 58.070 58.200 -0.092 0.000 1.087 153 S CB 1.380 64.514 63.200 -0.110 0.000 1.019 153 S HN 0.467 nan 8.310 nan 0.000 0.480 154 E N 2.356 122.538 120.200 -0.030 0.000 2.480 154 E HA 0.007 4.356 4.350 -0.001 0.000 0.258 154 E C -0.239 176.371 176.600 0.017 0.000 0.984 154 E CA 0.033 56.438 56.400 0.008 0.000 0.930 154 E CB 0.413 30.119 29.700 0.010 0.000 0.936 154 E HN 0.414 nan 8.360 nan 0.000 0.466 155 R N 3.667 124.207 120.500 0.066 0.000 2.288 155 R HA 0.103 4.443 4.340 -0.001 0.000 0.326 155 R C 0.317 176.660 176.300 0.073 0.000 0.959 155 R CA -0.179 55.953 56.100 0.054 0.000 0.834 155 R CB 0.834 31.169 30.300 0.058 0.000 1.157 155 R HN 0.589 nan 8.270 nan 0.000 0.470 156 Q N 1.865 121.689 119.800 0.040 0.000 2.200 156 Q HA 0.155 4.494 4.340 -0.001 0.000 0.197 156 Q C -0.221 175.792 176.000 0.021 0.000 0.953 156 Q CA 0.789 56.616 55.803 0.041 0.000 0.851 156 Q CB 0.170 28.925 28.738 0.029 0.000 0.938 156 Q HN 0.562 nan 8.270 nan 0.000 0.488 157 N N 0.171 118.874 118.700 0.005 0.000 2.530 157 N HA 0.219 4.959 4.740 -0.001 0.000 0.273 157 N C 0.883 176.371 175.510 -0.036 0.000 1.173 157 N CA 1.063 54.109 53.050 -0.008 0.000 0.967 157 N CB 1.153 39.639 38.487 -0.002 0.000 1.109 157 N HN 0.394 nan 8.380 nan 0.000 0.453 158 G N -0.829 107.946 108.800 -0.041 0.000 2.195 158 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.246 158 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.246 158 G C 0.024 174.854 174.900 -0.116 0.000 0.984 158 G CA 0.393 45.450 45.100 -0.071 0.000 0.633 158 G HN 0.721 nan 8.290 nan 0.000 0.525 159 V N 0.915 120.764 119.914 -0.107 0.000 2.481 159 V HA 0.822 4.942 4.120 -0.001 0.000 0.286 159 V C 0.050 176.132 176.094 -0.019 0.000 1.042 159 V CA -1.091 61.138 62.300 -0.118 0.000 0.928 159 V CB 1.561 33.312 31.823 -0.119 0.000 0.986 159 V HN 0.284 nan 8.190 nan 0.000 0.462 160 L N 5.602 126.823 121.223 -0.003 0.000 2.362 160 L HA 0.668 5.007 4.340 -0.001 0.000 0.275 160 L C -0.627 176.289 176.870 0.076 0.000 0.998 160 L CA -0.272 54.587 54.840 0.032 0.000 0.820 160 L CB 2.049 44.116 42.059 0.013 0.000 1.270 160 L HN 0.787 nan 8.230 nan 0.000 0.415 161 N N 1.598 120.352 118.700 0.090 0.000 2.361 161 N HA 0.447 5.187 4.740 -0.001 0.000 0.302 161 N C -0.841 174.732 175.510 0.106 0.000 1.074 161 N CA -0.247 52.872 53.050 0.116 0.000 0.850 161 N CB 2.398 40.957 38.487 0.119 0.000 1.228 161 N HN 0.436 nan 8.380 nan 0.000 0.491 162 S N 0.183 115.957 115.700 0.125 0.000 2.571 162 S HA 0.816 5.285 4.470 -0.001 0.000 0.284 162 S C -1.423 173.260 174.600 0.137 0.000 1.128 162 S CA -0.604 57.666 58.200 0.117 0.000 0.970 162 S CB 0.918 64.183 63.200 0.108 0.000 1.039 162 S HN 0.636 nan 8.310 nan 0.000 0.485 163 A N 2.912 125.806 122.820 0.122 0.000 2.365 163 A HA 0.806 5.126 4.320 -0.001 0.000 0.318 163 A C 0.209 177.857 177.584 0.107 0.000 1.091 163 A CA -0.679 51.436 52.037 0.129 0.000 0.763 163 A CB 1.122 20.196 19.000 0.123 0.000 1.248 163 A HN 0.955 nan 8.150 nan 0.000 0.442 164 T N -0.086 114.525 114.554 0.096 0.000 2.899 164 T HA 0.481 4.831 4.350 -0.001 0.000 0.284 164 T C -0.223 174.525 174.700 0.081 0.000 1.004 164 T CA -0.624 61.514 62.100 0.064 0.000 1.043 164 T CB 0.607 69.489 68.868 0.022 0.000 1.013 164 T HN 0.503 nan 8.240 nan 0.000 0.518 165 D N 0.905 121.340 120.400 0.058 0.000 2.357 165 D HA 0.101 4.740 4.640 -0.001 0.000 0.242 165 D C 0.430 176.707 176.300 -0.039 0.000 1.153 165 D CA -0.218 53.825 54.000 0.071 0.000 0.918 165 D CB 0.485 41.320 40.800 0.058 0.000 1.181 165 D HN 0.708 nan 8.370 nan 0.000 0.435 166 Q N 1.033 120.763 119.800 -0.117 0.000 2.283 166 Q HA -0.097 4.243 4.340 -0.001 0.000 0.301 166 Q C -0.642 175.186 176.000 -0.286 0.000 1.063 166 Q CA 0.069 55.555 55.803 -0.530 0.000 0.952 166 Q CB 0.355 28.787 28.738 -0.511 0.000 1.166 166 Q HN 0.287 nan 8.270 nan 0.000 0.381 167 D N 1.595 121.810 120.400 -0.308 0.000 2.487 167 D HA -0.070 4.569 4.640 -0.001 0.000 0.243 167 D C 0.936 177.158 176.300 -0.131 0.000 1.154 167 D CA 0.773 54.668 54.000 -0.176 0.000 0.876 167 D CB 0.813 41.516 40.800 -0.162 0.000 1.161 167 D HN 0.630 nan 8.370 nan 0.000 0.478 168 S N 3.427 119.078 115.700 -0.082 0.000 2.447 168 S HA -0.166 4.304 4.470 -0.001 0.000 0.233 168 S C 1.578 176.146 174.600 -0.053 0.000 1.006 168 S CA 0.596 58.763 58.200 -0.054 0.000 0.957 168 S CB 0.054 63.235 63.200 -0.032 0.000 0.773 168 S HN 0.530 nan 8.310 nan 0.000 0.507 169 K N 1.430 121.793 120.400 -0.061 0.000 2.161 169 K HA -0.015 4.305 4.320 -0.001 0.000 0.205 169 K C 1.040 177.600 176.600 -0.066 0.000 1.035 169 K CA 1.303 57.558 56.287 -0.054 0.000 0.970 169 K CB -0.111 32.362 32.500 -0.046 0.000 0.866 169 K HN 0.487 nan 8.250 nan 0.000 0.461 170 D N -0.572 119.779 120.400 -0.081 0.000 2.340 170 D HA 0.046 4.686 4.640 -0.001 0.000 0.217 170 D C -0.079 176.149 176.300 -0.121 0.000 1.081 170 D CA 0.149 54.097 54.000 -0.087 0.000 0.842 170 D CB 0.471 41.229 40.800 -0.070 0.000 0.934 170 D HN 0.068 nan 8.370 nan 0.000 0.511 171 S N -0.949 114.664 115.700 -0.146 0.000 3.402 171 S HA -0.222 4.248 4.470 -0.001 0.000 0.329 171 S C 0.696 175.153 174.600 -0.237 0.000 1.194 171 S CA 1.202 59.286 58.200 -0.193 0.000 0.951 171 S CB -2.645 60.454 63.200 -0.169 0.000 0.975 171 S HN 0.854 nan 8.310 nan 0.000 0.574 172 T N -1.462 112.949 114.554 -0.238 0.000 2.897 172 T HA 0.728 5.078 4.350 -0.001 0.000 0.278 172 T C -0.262 174.113 174.700 -0.541 0.000 0.981 172 T CA -0.606 61.360 62.100 -0.223 0.000 0.973 172 T CB 0.919 69.718 68.868 -0.114 0.000 1.092 172 T HN 0.176 nan 8.240 nan 0.000 0.543 173 Y N -0.937 119.103 120.300 -0.432 0.000 2.562 173 Y HA 0.686 5.236 4.550 -0.000 0.000 0.343 173 Y C 0.442 175.853 175.900 -0.816 0.000 1.025 173 Y CA -0.883 56.850 58.100 -0.612 0.000 1.082 173 Y CB 2.651 40.634 38.460 -0.795 0.000 1.264 173 Y HN 0.795 nan 8.280 nan 0.000 0.478 174 S N 2.110 117.656 115.700 -0.257 0.000 2.588 174 S HA 0.757 5.227 4.470 -0.001 0.000 0.275 174 S C -1.419 173.291 174.600 0.184 0.000 1.130 174 S CA -0.894 57.295 58.200 -0.018 0.000 0.855 174 S CB 2.145 65.351 63.200 0.010 0.000 1.116 174 S HN 0.657 nan 8.310 nan 0.000 0.472 175 M N 2.037 121.839 119.600 0.337 0.000 2.520 175 M HA 0.583 5.063 4.480 -0.001 0.000 0.280 175 M C -1.755 174.739 176.300 0.324 0.000 1.232 175 M CA -0.362 55.125 55.300 0.311 0.000 0.892 175 M CB 2.017 34.828 32.600 0.353 0.000 1.728 175 M HN 0.730 nan 8.290 nan 0.000 0.475 176 S N 1.747 117.616 115.700 0.282 0.000 2.513 176 S HA 0.791 5.260 4.470 -0.001 0.000 0.299 176 S C -1.066 173.653 174.600 0.198 0.000 1.087 176 S CA -0.632 57.737 58.200 0.282 0.000 1.012 176 S CB 1.945 65.332 63.200 0.312 0.000 1.044 176 S HN 0.720 nan 8.310 nan 0.000 0.485 177 S N 1.556 117.373 115.700 0.195 0.000 2.647 177 S HA 0.695 5.165 4.470 -0.001 0.000 0.300 177 S C -0.859 173.940 174.600 0.331 0.000 1.129 177 S CA -0.385 57.987 58.200 0.287 0.000 1.029 177 S CB 1.262 64.693 63.200 0.384 0.000 1.007 177 S HN 1.123 nan 8.310 nan 0.000 0.484 178 T N 4.358 119.006 114.554 0.157 0.000 2.881 178 T HA 0.592 4.942 4.350 -0.001 0.000 0.290 178 T C -1.188 173.361 174.700 -0.252 0.000 1.000 178 T CA -0.682 61.408 62.100 -0.017 0.000 0.978 178 T CB 1.107 69.951 68.868 -0.040 0.000 0.997 178 T HN 0.522 nan 8.240 nan 0.000 0.443 179 L N 4.932 125.805 121.223 -0.583 0.000 2.264 179 L HA 0.660 5.000 4.340 -0.001 0.000 0.289 179 L C -0.219 176.439 176.870 -0.354 0.000 1.044 179 L CA 0.273 54.721 54.840 -0.652 0.000 0.807 179 L CB 1.251 42.623 42.059 -1.144 0.000 1.192 179 L HN 0.800 nan 8.230 nan 0.000 0.425 180 T N 6.735 121.154 114.554 -0.224 0.000 2.770 180 T HA 0.673 5.023 4.350 -0.001 0.000 0.283 180 T C -0.182 174.459 174.700 -0.098 0.000 0.988 180 T CA -0.295 61.715 62.100 -0.149 0.000 0.957 180 T CB 0.724 69.528 68.868 -0.107 0.000 0.930 180 T HN 0.467 nan 8.240 nan 0.000 0.443 181 L N 1.667 122.846 121.223 -0.073 0.000 2.230 181 L HA 0.724 5.063 4.340 -0.001 0.000 0.255 181 L C 0.800 177.669 176.870 -0.002 0.000 1.039 181 L CA -1.376 53.463 54.840 -0.003 0.000 0.846 181 L CB 1.636 43.743 42.059 0.080 0.000 1.419 181 L HN 0.593 nan 8.230 nan 0.000 0.435 182 T N -3.678 110.898 114.554 0.036 0.000 2.881 182 T HA 0.227 4.577 4.350 -0.001 0.000 0.278 182 T C 0.681 175.422 174.700 0.069 0.000 0.982 182 T CA -0.668 61.450 62.100 0.030 0.000 0.989 182 T CB 1.597 70.485 68.868 0.032 0.000 1.058 182 T HN 0.657 nan 8.240 nan 0.000 0.529 183 K N 0.047 120.480 120.400 0.055 0.000 2.097 183 K HA -0.161 4.159 4.320 -0.001 0.000 0.206 183 K C 1.291 177.977 176.600 0.142 0.000 1.049 183 K CA 1.618 57.967 56.287 0.104 0.000 0.933 183 K CB -0.244 32.294 32.500 0.063 0.000 0.717 183 K HN 0.577 nan 8.250 nan 0.000 0.442 184 D N 0.516 120.967 120.400 0.086 0.000 2.117 184 D HA -0.169 4.470 4.640 -0.001 0.000 0.198 184 D C 1.825 178.165 176.300 0.065 0.000 0.982 184 D CA 1.169 55.206 54.000 0.061 0.000 0.828 184 D CB -0.063 40.757 40.800 0.034 0.000 0.967 184 D HN 0.374 nan 8.370 nan 0.000 0.464 185 E N 0.015 120.272 120.200 0.094 0.000 2.031 185 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 185 E C 2.172 178.893 176.600 0.203 0.000 0.994 185 E CA 0.887 57.358 56.400 0.119 0.000 0.800 185 E CB -0.525 29.252 29.700 0.129 0.000 0.752 185 E HN 0.329 nan 8.360 nan 0.000 0.447 186 Y N 1.385 121.757 120.300 0.120 0.000 2.165 186 Y HA -0.135 4.414 4.550 -0.000 0.000 0.286 186 Y C 1.511 177.533 175.900 0.203 0.000 1.155 186 Y CA 2.138 60.348 58.100 0.183 0.000 1.164 186 Y CB -0.038 38.440 38.460 0.029 0.000 0.978 186 Y HN 0.131 nan 8.280 nan 0.000 0.513 187 E N -0.112 120.117 120.200 0.049 0.000 2.511 187 E HA -0.036 4.314 4.350 -0.001 0.000 0.196 187 E C 1.388 177.921 176.600 -0.112 0.000 1.066 187 E CA 0.005 56.361 56.400 -0.074 0.000 0.871 187 E CB 0.012 29.737 29.700 0.041 0.000 0.863 187 E HN 0.481 nan 8.360 nan 0.000 0.520 188 R N 0.300 120.698 120.500 -0.169 0.000 2.427 188 R HA 0.121 4.461 4.340 -0.001 0.000 0.262 188 R C 0.017 175.941 176.300 -0.626 0.000 0.943 188 R CA 0.166 56.062 56.100 -0.341 0.000 1.081 188 R CB 0.387 30.466 30.300 -0.369 0.000 1.166 188 R HN 0.103 nan 8.270 nan 0.000 0.534 189 H N -1.586 117.441 119.070 -0.071 0.000 2.946 189 H HA 0.313 4.868 4.556 -0.001 0.000 0.365 189 H C 0.157 175.405 175.328 -0.134 0.000 1.197 189 H CA -0.813 55.152 56.048 -0.138 0.000 1.131 189 H CB 1.723 31.338 29.762 -0.246 0.000 1.849 189 H HN -0.144 nan 8.280 nan 0.000 0.555 190 N N -0.330 118.350 118.700 -0.032 0.000 2.684 190 N HA -0.035 4.705 4.740 -0.001 0.000 0.220 190 N C 0.316 175.775 175.510 -0.085 0.000 1.037 190 N CA 0.287 53.321 53.050 -0.028 0.000 0.975 190 N CB 0.332 38.805 38.487 -0.024 0.000 1.426 190 N HN 0.264 nan 8.380 nan 0.000 0.450 191 S N 0.313 115.865 115.700 -0.247 0.000 2.475 191 S HA 0.423 4.893 4.470 -0.001 0.000 0.281 191 S C -1.368 172.870 174.600 -0.604 0.000 1.198 191 S CA -0.377 57.638 58.200 -0.308 0.000 1.063 191 S CB -0.121 62.952 63.200 -0.211 0.000 0.972 191 S HN 0.101 nan 8.310 nan 0.000 0.486 192 Y N 2.296 122.332 120.300 -0.441 0.000 2.376 192 Y HA 0.456 5.005 4.550 -0.000 0.000 0.340 192 Y C 0.481 176.213 175.900 -0.280 0.000 0.965 192 Y CA -0.628 57.263 58.100 -0.349 0.000 1.078 192 Y CB 2.369 40.519 38.460 -0.517 0.000 1.193 192 Y HN 0.460 nan 8.280 nan 0.000 0.452 193 T N 2.327 116.902 114.554 0.036 0.000 2.921 193 T HA 0.283 4.633 4.350 -0.001 0.000 0.297 193 T C -1.453 173.065 174.700 -0.304 0.000 1.013 193 T CA -0.577 61.462 62.100 -0.102 0.000 0.990 193 T CB 1.119 69.915 68.868 -0.119 0.000 1.023 193 T HN 0.729 nan 8.240 nan 0.000 0.447 194 c N 4.104 122.398 118.600 -0.510 0.000 2.281 194 c HA 0.589 5.158 4.570 -0.001 0.000 0.323 194 c C -0.259 173.551 174.090 -0.465 0.000 1.270 194 c CA -0.386 55.417 56.329 -0.876 0.000 1.559 194 c CB -0.916 41.048 42.510 -0.910 0.000 2.239 194 c HN 0.919 nan 8.230 nan 0.000 0.488 195 E N 3.921 123.876 120.200 -0.409 0.000 2.165 195 E HA 0.597 4.947 4.350 -0.001 0.000 0.266 195 E C -0.705 175.769 176.600 -0.210 0.000 0.889 195 E CA -0.252 56.002 56.400 -0.242 0.000 0.756 195 E CB 1.895 31.491 29.700 -0.173 0.000 1.131 195 E HN 0.817 nan 8.360 nan 0.000 0.411 196 A N 2.704 125.421 122.820 -0.171 0.000 2.287 196 A HA 0.451 4.771 4.320 -0.001 0.000 0.317 196 A C -0.290 177.230 177.584 -0.108 0.000 1.220 196 A CA -0.568 51.375 52.037 -0.155 0.000 0.835 196 A CB 1.450 20.341 19.000 -0.182 0.000 1.180 196 A HN 0.428 nan 8.150 nan 0.000 0.500 197 T N 2.112 116.612 114.554 -0.089 0.000 2.770 197 T HA 0.525 4.875 4.350 -0.001 0.000 0.283 197 T C -0.756 173.935 174.700 -0.015 0.000 0.988 197 T CA -0.314 61.756 62.100 -0.050 0.000 0.957 197 T CB 0.081 68.918 68.868 -0.052 0.000 0.930 197 T HN 0.753 nan 8.240 nan 0.000 0.443 198 H N 3.639 122.634 119.070 -0.126 0.000 2.961 198 H HA 0.304 4.859 4.556 -0.000 0.000 0.371 198 H C 0.882 176.167 175.328 -0.071 0.000 1.190 198 H CA -0.677 55.293 56.048 -0.130 0.000 1.138 198 H CB 2.135 31.791 29.762 -0.177 0.000 1.816 198 H HN 0.781 nan 8.280 nan 0.000 0.551 199 K N 0.618 120.723 120.400 -0.492 0.000 2.360 199 K HA -0.098 4.221 4.320 -0.001 0.000 0.201 199 K C 0.931 177.454 176.600 -0.128 0.000 1.046 199 K CA 1.948 58.072 56.287 -0.271 0.000 0.940 199 K CB -0.193 32.140 32.500 -0.279 0.000 0.748 199 K HN 0.461 nan 8.250 nan 0.000 0.465 200 T N -1.246 113.287 114.554 -0.034 0.000 3.215 200 T HA 0.004 4.354 4.350 -0.001 0.000 0.254 200 T C 0.448 175.192 174.700 0.074 0.000 1.149 200 T CA 0.059 62.226 62.100 0.111 0.000 1.042 200 T CB -0.399 68.643 68.868 0.289 0.000 0.966 200 T HN 0.350 nan 8.240 nan 0.000 0.534 201 S N -0.558 115.163 115.700 0.035 0.000 2.556 201 S HA 0.404 4.873 4.470 -0.001 0.000 0.280 201 S C 0.586 175.184 174.600 -0.002 0.000 1.141 201 S CA -0.192 58.019 58.200 0.019 0.000 0.883 201 S CB 1.319 64.534 63.200 0.024 0.000 1.103 201 S HN 0.232 nan 8.310 nan 0.000 0.453 202 T N -0.381 114.169 114.554 -0.006 0.000 2.978 202 T HA 0.178 4.528 4.350 -0.001 0.000 0.262 202 T C 0.744 175.434 174.700 -0.017 0.000 1.063 202 T CA 0.609 62.701 62.100 -0.014 0.000 1.140 202 T CB -0.317 68.544 68.868 -0.011 0.000 0.886 202 T HN 0.549 nan 8.240 nan 0.000 0.470 203 S N 4.119 119.811 115.700 -0.014 0.000 2.399 203 S HA 0.392 4.862 4.470 -0.001 0.000 0.301 203 S C -2.306 172.280 174.600 -0.024 0.000 1.093 203 S CA -1.235 56.954 58.200 -0.019 0.000 1.077 203 S CB 0.728 63.918 63.200 -0.017 0.000 0.980 203 S HN 0.401 nan 8.310 nan 0.000 0.494 204 P HA 0.033 nan 4.420 nan 0.000 0.267 204 P C -0.524 176.746 177.300 -0.050 0.000 1.195 204 P CA -0.015 63.058 63.100 -0.044 0.000 0.773 204 P CB 0.447 32.113 31.700 -0.057 0.000 0.837 205 I N 1.615 122.149 120.570 -0.059 0.000 2.396 205 I HA 0.127 4.297 4.170 -0.001 0.000 0.289 205 I C 0.311 176.376 176.117 -0.087 0.000 1.056 205 I CA -0.499 60.763 61.300 -0.062 0.000 1.365 205 I CB 0.813 38.776 38.000 -0.061 0.000 1.407 205 I HN 0.004 nan 8.210 nan 0.000 0.509 206 V N 7.339 127.206 119.914 -0.078 0.000 2.448 206 V HA 0.467 4.586 4.120 -0.001 0.000 0.295 206 V C -0.020 176.021 176.094 -0.088 0.000 1.025 206 V CA -0.774 61.468 62.300 -0.097 0.000 0.859 206 V CB 1.698 33.473 31.823 -0.081 0.000 0.988 206 V HN 0.563 nan 8.190 nan 0.000 0.431 207 K N 3.113 123.445 120.400 -0.114 0.000 2.378 207 K HA 0.830 5.150 4.320 -0.001 0.000 0.252 207 K C -0.567 175.990 176.600 -0.071 0.000 0.931 207 K CA -0.354 55.883 56.287 -0.082 0.000 0.794 207 K CB 2.376 34.822 32.500 -0.091 0.000 1.181 207 K HN 0.943 nan 8.250 nan 0.000 0.425 208 S N 0.817 116.513 115.700 -0.007 0.000 2.643 208 S HA 0.815 5.285 4.470 -0.001 0.000 0.270 208 S C -1.140 173.544 174.600 0.140 0.000 1.166 208 S CA -0.969 57.233 58.200 0.002 0.000 0.815 208 S CB 1.237 64.389 63.200 -0.079 0.000 1.139 208 S HN 0.503 nan 8.310 nan 0.000 0.472 209 F N -1.099 118.908 119.950 0.096 0.000 2.686 209 F HA 0.739 5.266 4.527 -0.000 0.000 0.311 209 F C -1.503 174.383 175.800 0.143 0.000 1.128 209 F CA -1.000 57.061 58.000 0.100 0.000 0.946 209 F CB 1.085 40.147 39.000 0.104 0.000 1.336 209 F HN 0.564 nan 8.300 nan 0.000 0.457 210 N N 1.809 120.708 118.700 0.331 0.000 2.372 210 N HA 0.300 5.039 4.740 -0.001 0.000 0.285 210 N C 0.438 176.170 175.510 0.370 0.000 1.008 210 N CA -0.664 52.520 53.050 0.224 0.000 0.880 210 N CB 2.654 41.211 38.487 0.116 0.000 1.239 210 N HN 0.840 nan 8.380 nan 0.000 0.484 211 R N 2.442 123.159 120.500 0.362 0.000 2.091 211 R HA -0.140 4.200 4.340 -0.001 0.000 0.238 211 R C 1.431 177.840 176.300 0.181 0.000 1.136 211 R CA 1.852 58.143 56.100 0.319 0.000 0.959 211 R CB -0.035 30.366 30.300 0.169 0.000 0.856 211 R HN 0.696 nan 8.270 nan 0.000 0.437 212 N N -0.515 118.259 118.700 0.123 0.000 2.453 212 N HA -0.141 4.599 4.740 -0.001 0.000 0.183 212 N C 0.667 176.226 175.510 0.081 0.000 1.041 212 N CA 0.640 53.739 53.050 0.082 0.000 0.900 212 N CB 0.048 38.567 38.487 0.053 0.000 0.961 212 N HN 0.315 nan 8.380 nan 0.000 0.443 213 E N 1.384 121.646 120.200 0.103 0.000 2.045 213 E HA -0.019 4.331 4.350 -0.001 0.000 0.190 213 E C 1.732 178.382 176.600 0.083 0.000 0.968 213 E CA 0.474 56.925 56.400 0.085 0.000 0.813 213 E CB -0.590 29.165 29.700 0.092 0.000 0.780 213 E HN 0.511 nan 8.360 nan 0.000 0.455 214 C N 0.000 119.366 119.300 0.110 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 214 C CA 0.000 59.065 59.018 0.078 0.000 1.963 214 C CB 0.000 27.770 27.740 0.050 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568