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 3cqx_1_A DATA FIRST_RESID 6 DATA SEQUENCE AVGIDLGTTY SCVGVFQHGK VEIIANDQGN RTTPSYVAFT DTERLIGDAA DATA SEQUENCE KNQVAMNPTN TVFDAKRLIG RRFDDAVVQS DMKHWPFMVV NDAGRPKVQV DATA SEQUENCE EYKGETKSFY PEEVSSMVLT KMKEIAEAYL GKTVTNAVVT VPAYFNDSQR DATA SEQUENCE QATKDAGTIA GLNVLRIINE PTAAAIAYGL DKKVGAERNV LIFDLGGGTF DATA SEQUENCE DVSILTIEDG IFEVKSTAGD THLGGEDFDN RMVNHFIAEF KRKHKKDISE DATA SEQUENCE NKRAVRRLRT ACERAKRTLS SSTQASIEID SLYEGIDFYT SITRARFEEL DATA SEQUENCE NADLFRGTLD PVEKALRDAK LDKSQIHDIV LVGGSTRIPK IQKLLQDFFN DATA SEQUENCE GKELNKSINP DEAVAYGAAV QAAILS 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.595 177.584 0.019 0.000 1.274 6 A CA 0.000 52.044 52.037 0.011 0.000 0.836 6 A CB 0.000 19.003 19.000 0.005 0.000 0.831 7 V N 0.020 119.942 119.914 0.013 0.000 3.019 7 V HA 1.041 5.162 4.120 0.001 0.000 0.317 7 V C 0.364 176.458 176.094 0.001 0.000 1.094 7 V CA -0.231 62.078 62.300 0.014 0.000 1.000 7 V CB 1.832 33.667 31.823 0.020 0.000 1.060 7 V HN 1.776 nan 8.190 nan 0.000 0.443 8 G N 2.070 110.869 108.800 -0.002 0.000 2.417 8 G HA2 0.713 4.674 3.960 0.001 0.000 0.320 8 G HA3 0.713 4.674 3.960 0.001 0.000 0.320 8 G C -0.954 173.944 174.900 -0.004 0.000 1.204 8 G CA -0.695 44.400 45.100 -0.009 0.000 0.923 8 G HN 0.791 nan 8.290 nan 0.000 0.466 9 I N 1.839 122.403 120.570 -0.009 0.000 2.406 9 I HA 0.229 4.400 4.170 0.001 0.000 0.290 9 I C -1.089 175.015 176.117 -0.021 0.000 0.999 9 I CA -0.842 60.454 61.300 -0.007 0.000 1.124 9 I CB 2.423 40.419 38.000 -0.007 0.000 1.289 9 I HN 0.364 nan 8.210 nan 0.000 0.441 10 D N 7.689 128.078 120.400 -0.018 0.000 2.443 10 D HA 0.199 4.839 4.640 0.001 0.000 0.221 10 D C -0.683 175.569 176.300 -0.081 0.000 1.097 10 D CA -0.205 53.764 54.000 -0.052 0.000 0.865 10 D CB 1.025 41.805 40.800 -0.033 0.000 1.034 10 D HN 0.403 nan 8.370 nan 0.000 0.511 11 L N 4.492 125.662 121.223 -0.088 0.000 2.375 11 L HA 0.439 4.779 4.340 0.001 0.000 0.276 11 L C 0.707 177.500 176.870 -0.129 0.000 1.162 11 L CA -0.460 54.332 54.840 -0.081 0.000 0.991 11 L CB 0.073 42.104 42.059 -0.046 0.000 1.315 11 L HN 0.440 nan 8.230 nan 0.000 0.431 12 G N 0.735 109.417 108.800 -0.197 0.000 2.504 12 G HA2 0.228 4.188 3.960 0.001 0.000 0.288 12 G HA3 0.228 4.188 3.960 0.001 0.000 0.288 12 G C 1.089 175.913 174.900 -0.126 0.000 1.182 12 G CA 0.246 45.191 45.100 -0.259 0.000 0.894 12 G HN 0.624 nan 8.290 nan 0.000 0.521 13 T N -2.812 111.696 114.554 -0.076 0.000 2.857 13 T HA -0.155 4.195 4.350 0.001 0.000 0.266 13 T C 2.154 176.906 174.700 0.088 0.000 1.048 13 T CA 2.321 64.441 62.100 0.033 0.000 1.139 13 T CB -0.478 68.435 68.868 0.075 0.000 0.874 13 T HN 0.650 nan 8.240 nan 0.000 0.455 14 T N -1.437 113.169 114.554 0.086 0.000 3.042 14 T HA 0.286 4.636 4.350 0.001 0.000 0.245 14 T C 0.438 175.303 174.700 0.274 0.000 1.029 14 T CA -0.066 62.164 62.100 0.218 0.000 1.120 14 T CB -0.367 68.647 68.868 0.243 0.000 0.917 14 T HN 0.740 nan 8.240 nan 0.000 0.467 15 Y N 0.230 120.594 120.300 0.106 0.000 2.588 15 Y HA 0.818 5.369 4.550 0.001 0.000 0.343 15 Y C -1.204 174.728 175.900 0.054 0.000 1.065 15 Y CA -1.453 56.694 58.100 0.078 0.000 1.038 15 Y CB 1.562 40.052 38.460 0.051 0.000 1.297 15 Y HN -0.050 nan 8.280 nan 0.000 0.467 16 S N 1.349 117.154 115.700 0.175 0.000 2.566 16 S HA 0.709 5.180 4.470 0.001 0.000 0.298 16 S C -1.537 173.188 174.600 0.208 0.000 1.083 16 S CA -0.668 57.569 58.200 0.063 0.000 0.978 16 S CB 1.687 64.908 63.200 0.034 0.000 1.073 16 S HN 0.967 nan 8.310 nan 0.000 0.491 17 C N 2.110 121.488 119.300 0.129 0.000 2.698 17 C HA 0.862 5.323 4.460 0.001 0.000 0.309 17 C C -0.899 174.127 174.990 0.061 0.000 1.186 17 C CA -0.304 58.795 59.018 0.135 0.000 1.474 17 C CB 0.788 28.655 27.740 0.212 0.000 2.020 17 C HN 0.748 nan 8.230 nan 0.000 0.474 18 V N 5.361 125.296 119.914 0.036 0.000 2.577 18 V HA 0.933 5.053 4.120 0.001 0.000 0.303 18 V C 0.133 176.219 176.094 -0.013 0.000 1.042 18 V CA 0.759 63.066 62.300 0.011 0.000 0.872 18 V CB 1.564 33.391 31.823 0.008 0.000 0.998 18 V HN 1.282 nan 8.190 nan 0.000 0.423 19 G N 3.634 112.427 108.800 -0.013 0.000 2.630 19 G HA2 0.739 4.699 3.960 0.001 0.000 0.296 19 G HA3 0.739 4.699 3.960 0.001 0.000 0.296 19 G C -1.612 173.273 174.900 -0.025 0.000 1.285 19 G CA -0.563 44.513 45.100 -0.041 0.000 0.958 19 G HN 1.262 nan 8.290 nan 0.000 0.479 20 V N 0.303 120.199 119.914 -0.030 0.000 2.808 20 V HA 0.688 4.808 4.120 0.001 0.000 0.308 20 V C -1.650 174.459 176.094 0.025 0.000 1.099 20 V CA -1.039 61.275 62.300 0.023 0.000 0.920 20 V CB 1.659 33.522 31.823 0.067 0.000 1.014 20 V HN 0.706 nan 8.190 nan 0.000 0.425 21 F N 6.576 126.466 119.950 -0.099 0.000 2.410 21 F HA 0.723 5.251 4.527 0.001 0.000 0.348 21 F C 0.179 175.924 175.800 -0.091 0.000 1.106 21 F CA 0.423 58.354 58.000 -0.116 0.000 1.163 21 F CB 1.015 39.950 39.000 -0.107 0.000 1.129 21 F HN 0.703 nan 8.300 nan 0.000 0.516 22 Q N 4.261 123.704 119.800 -0.595 0.000 2.545 22 Q HA 0.250 4.590 4.340 0.001 0.000 0.273 22 Q C -0.811 174.894 176.000 -0.492 0.000 0.975 22 Q CA -1.015 54.501 55.803 -0.478 0.000 0.876 22 Q CB 1.214 29.737 28.738 -0.359 0.000 1.472 22 Q HN 0.754 nan 8.270 nan 0.000 0.389 23 H N 0.310 119.219 119.070 -0.269 0.000 2.861 23 H HA -0.219 4.337 4.556 0.001 0.000 0.289 23 H C 1.062 176.228 175.328 -0.270 0.000 1.176 23 H CA 2.055 57.981 56.048 -0.203 0.000 1.146 23 H CB -1.556 28.118 29.762 -0.146 0.000 1.330 23 H HN 1.519 nan 8.280 nan 0.000 0.379 24 G N -0.665 107.924 108.800 -0.353 0.000 2.184 24 G HA2 -0.338 3.623 3.960 0.001 0.000 0.264 24 G HA3 -0.338 3.623 3.960 0.001 0.000 0.264 24 G C 0.298 174.929 174.900 -0.448 0.000 0.975 24 G CA 1.043 45.968 45.100 -0.292 0.000 0.642 24 G HN 0.636 nan 8.290 nan 0.000 0.536 25 K N -0.994 118.995 120.400 -0.686 0.000 2.433 25 K HA 0.756 5.076 4.320 0.001 0.000 0.252 25 K C -0.552 175.706 176.600 -0.569 0.000 1.015 25 K CA -1.065 54.973 56.287 -0.415 0.000 0.860 25 K CB 2.587 34.991 32.500 -0.161 0.000 1.359 25 K HN 0.041 nan 8.250 nan 0.000 0.452 26 V N 1.251 120.954 119.914 -0.352 0.000 2.532 26 V HA 0.300 4.420 4.120 0.001 0.000 0.295 26 V C -0.627 175.320 176.094 -0.244 0.000 1.041 26 V CA -0.433 61.631 62.300 -0.394 0.000 0.926 26 V CB 1.393 32.630 31.823 -0.975 0.000 0.992 26 V HN 0.744 nan 8.190 nan 0.000 0.457 27 E N 3.922 124.015 120.200 -0.178 0.000 2.191 27 E HA 0.443 4.793 4.350 0.001 0.000 0.263 27 E C -1.258 175.249 176.600 -0.156 0.000 0.881 27 E CA -0.521 55.798 56.400 -0.134 0.000 0.757 27 E CB 1.160 30.800 29.700 -0.099 0.000 1.147 27 E HN 0.411 nan 8.360 nan 0.000 0.414 28 I N 6.144 126.640 120.570 -0.124 0.000 2.312 28 I HA 0.251 4.421 4.170 0.001 0.000 0.291 28 I C 0.300 176.301 176.117 -0.194 0.000 1.031 28 I CA -0.539 60.698 61.300 -0.104 0.000 1.293 28 I CB 0.297 38.283 38.000 -0.023 0.000 1.403 28 I HN 0.644 nan 8.210 nan 0.000 0.484 29 I N 5.571 126.001 120.570 -0.234 0.000 2.471 29 I HA 0.235 4.405 4.170 0.001 0.000 0.286 29 I C 0.917 176.932 176.117 -0.170 0.000 1.079 29 I CA -0.130 60.975 61.300 -0.324 0.000 1.398 29 I CB 0.842 38.676 38.000 -0.278 0.000 1.403 29 I HN 0.625 nan 8.210 nan 0.000 0.530 30 A N 5.695 128.418 122.820 -0.162 0.000 2.302 30 A HA 0.471 4.792 4.320 0.001 0.000 0.285 30 A C -0.011 177.548 177.584 -0.042 0.000 1.105 30 A CA -0.664 51.325 52.037 -0.079 0.000 0.816 30 A CB 0.421 19.383 19.000 -0.063 0.000 1.067 30 A HN 0.845 nan 8.150 nan 0.000 0.489 31 N N 0.315 119.001 118.700 -0.024 0.000 2.514 31 N HA 0.124 4.864 4.740 0.001 0.000 0.299 31 N C 0.246 175.755 175.510 -0.002 0.000 1.292 31 N CA -0.187 52.859 53.050 -0.007 0.000 0.963 31 N CB 0.062 38.545 38.487 -0.007 0.000 1.124 31 N HN 0.497 nan 8.380 nan 0.000 0.580 32 D N -0.756 119.645 120.400 0.001 0.000 2.133 32 D HA -0.183 4.457 4.640 0.001 0.000 0.192 32 D C 1.053 177.350 176.300 -0.004 0.000 1.001 32 D CA 1.822 55.823 54.000 0.002 0.000 0.844 32 D CB -0.168 40.632 40.800 -0.001 0.000 0.944 32 D HN 0.549 nan 8.370 nan 0.000 0.447 33 Q N -0.742 119.051 119.800 -0.012 0.000 2.415 33 Q HA 0.264 4.604 4.340 0.001 0.000 0.206 33 Q C 1.288 177.277 176.000 -0.019 0.000 0.946 33 Q CA 0.635 56.428 55.803 -0.017 0.000 0.951 33 Q CB 0.215 28.939 28.738 -0.024 0.000 1.026 33 Q HN 0.369 nan 8.270 nan 0.000 0.510 34 G N 0.042 108.832 108.800 -0.017 0.000 2.184 34 G HA2 -0.277 3.683 3.960 0.001 0.000 0.264 34 G HA3 -0.277 3.683 3.960 0.001 0.000 0.264 34 G C -0.122 174.759 174.900 -0.031 0.000 0.975 34 G CA -0.042 45.046 45.100 -0.021 0.000 0.642 34 G HN 0.328 nan 8.290 nan 0.000 0.536 35 N N 0.232 118.912 118.700 -0.034 0.000 2.458 35 N HA 0.308 5.048 4.740 0.001 0.000 0.270 35 N C 1.346 176.829 175.510 -0.044 0.000 1.102 35 N CA -0.264 52.759 53.050 -0.045 0.000 0.967 35 N CB 0.718 39.175 38.487 -0.049 0.000 1.078 35 N HN 0.366 nan 8.380 nan 0.000 0.471 36 R N -0.079 120.389 120.500 -0.052 0.000 2.323 36 R HA 0.004 4.345 4.340 0.001 0.000 0.198 36 R C 0.362 176.648 176.300 -0.023 0.000 0.988 36 R CA 0.530 56.604 56.100 -0.045 0.000 1.041 36 R CB -0.003 30.270 30.300 -0.046 0.000 0.926 36 R HN 0.623 nan 8.270 nan 0.000 0.476 37 T N -2.829 111.701 114.554 -0.039 0.000 2.903 37 T HA 0.424 4.774 4.350 0.001 0.000 0.299 37 T C -0.399 174.320 174.700 0.030 0.000 1.093 37 T CA -0.729 61.379 62.100 0.014 0.000 1.002 37 T CB 2.809 71.549 68.868 -0.213 0.000 1.127 37 T HN -0.238 nan 8.240 nan 0.000 0.488 38 T N 3.710 118.333 114.554 0.116 0.000 2.848 38 T HA 0.579 4.929 4.350 0.001 0.000 0.285 38 T C -2.845 171.936 174.700 0.135 0.000 0.995 38 T CA -1.194 60.954 62.100 0.079 0.000 0.970 38 T CB 1.620 70.521 68.868 0.056 0.000 0.976 38 T HN 0.452 nan 8.240 nan 0.000 0.441 39 P HA 0.125 nan 4.420 nan 0.000 0.265 39 P C -0.234 177.212 177.300 0.243 0.000 1.193 39 P CA -0.117 63.070 63.100 0.144 0.000 0.765 39 P CB 0.320 31.964 31.700 -0.094 0.000 0.823 40 S N 2.233 118.131 115.700 0.329 0.000 3.811 40 S HA 0.181 4.652 4.470 0.001 0.000 0.205 40 S C -0.370 174.372 174.600 0.237 0.000 1.445 40 S CA 0.074 58.401 58.200 0.212 0.000 1.097 40 S CB -1.180 62.092 63.200 0.121 0.000 1.350 40 S HN 0.313 nan 8.310 nan 0.000 0.471 41 Y N 0.040 120.347 120.300 0.011 0.000 2.509 41 Y HA 0.653 5.203 4.550 0.001 0.000 0.341 41 Y C 0.061 175.903 175.900 -0.096 0.000 1.038 41 Y CA -1.324 56.776 58.100 0.001 0.000 1.089 41 Y CB 1.472 39.940 38.460 0.014 0.000 1.241 41 Y HN -0.018 nan 8.280 nan 0.000 0.468 42 V N 1.873 121.760 119.914 -0.046 0.000 2.668 42 V HA 0.800 4.921 4.120 0.001 0.000 0.304 42 V C -0.867 175.009 176.094 -0.364 0.000 1.071 42 V CA -1.025 61.110 62.300 -0.274 0.000 0.894 42 V CB 1.582 33.177 31.823 -0.379 0.000 1.008 42 V HN 0.863 nan 8.190 nan 0.000 0.425 43 A N 4.457 126.989 122.820 -0.481 0.000 2.350 43 A HA 0.971 5.291 4.320 0.001 0.000 0.324 43 A C -1.336 175.831 177.584 -0.694 0.000 1.118 43 A CA -0.375 51.438 52.037 -0.375 0.000 0.783 43 A CB 1.027 19.957 19.000 -0.116 0.000 1.236 43 A HN 0.627 nan 8.150 nan 0.000 0.457 44 F N 1.398 121.273 119.950 -0.124 0.000 2.449 44 F HA 0.569 5.097 4.527 0.001 0.000 0.342 44 F C 1.017 176.872 175.800 0.092 0.000 1.127 44 F CA -0.163 57.769 58.000 -0.115 0.000 0.975 44 F CB 2.394 41.278 39.000 -0.194 0.000 1.146 44 F HN 0.699 nan 8.300 nan 0.000 0.444 45 T N -2.483 112.254 114.554 0.305 0.000 2.841 45 T HA 0.299 4.649 4.350 0.001 0.000 0.276 45 T C 0.663 175.519 174.700 0.260 0.000 1.003 45 T CA -0.743 61.497 62.100 0.234 0.000 0.995 45 T CB 1.368 70.319 68.868 0.138 0.000 1.260 45 T HN 0.417 nan 8.240 nan 0.000 0.581 46 D N 0.528 121.018 120.400 0.150 0.000 2.264 46 D HA -0.030 4.611 4.640 0.001 0.000 0.208 46 D C 1.968 178.303 176.300 0.058 0.000 0.966 46 D CA 1.998 56.054 54.000 0.093 0.000 0.864 46 D CB 0.008 40.846 40.800 0.063 0.000 0.933 46 D HN 0.822 nan 8.370 nan 0.000 0.499 47 T N -2.781 111.825 114.554 0.086 0.000 3.098 47 T HA 0.062 4.412 4.350 0.001 0.000 0.246 47 T C 0.873 175.638 174.700 0.109 0.000 0.983 47 T CA -0.286 61.848 62.100 0.057 0.000 1.094 47 T CB 0.844 69.740 68.868 0.047 0.000 1.035 47 T HN 0.243 nan 8.240 nan 0.000 0.456 48 E N 0.353 120.665 120.200 0.186 0.000 2.440 48 E HA 0.576 4.926 4.350 0.001 0.000 0.263 48 E C -1.102 175.662 176.600 0.273 0.000 0.938 48 E CA -1.315 55.229 56.400 0.240 0.000 0.831 48 E CB 1.899 31.660 29.700 0.102 0.000 1.456 48 E HN 0.191 nan 8.360 nan 0.000 0.427 49 R N 0.892 121.438 120.500 0.077 0.000 2.494 49 R HA 0.505 4.845 4.340 0.001 0.000 0.305 49 R C -1.192 174.962 176.300 -0.244 0.000 0.959 49 R CA -0.570 55.356 56.100 -0.289 0.000 0.864 49 R CB 0.973 31.031 30.300 -0.403 0.000 1.159 49 R HN 0.539 nan 8.270 nan 0.000 0.446 50 L N 5.544 126.569 121.223 -0.330 0.000 2.354 50 L HA 0.628 4.969 4.340 0.001 0.000 0.269 50 L C -0.539 176.197 176.870 -0.225 0.000 1.005 50 L CA -0.980 53.737 54.840 -0.205 0.000 0.819 50 L CB 2.193 44.173 42.059 -0.131 0.000 1.311 50 L HN 0.543 nan 8.230 nan 0.000 0.423 51 I N 1.077 121.566 120.570 -0.136 0.000 2.619 51 I HA 0.709 4.879 4.170 0.001 0.000 0.292 51 I C 0.552 176.642 176.117 -0.044 0.000 1.100 51 I CA -0.428 60.813 61.300 -0.099 0.000 1.043 51 I CB 1.888 39.829 38.000 -0.098 0.000 1.239 51 I HN 0.828 nan 8.210 nan 0.000 0.420 52 G N 4.710 113.508 108.800 -0.004 0.000 2.488 52 G HA2 -0.233 3.727 3.960 0.001 0.000 0.237 52 G HA3 -0.233 3.727 3.960 0.001 0.000 0.237 52 G C 0.352 175.222 174.900 -0.049 0.000 1.209 52 G CA 0.264 45.361 45.100 -0.004 0.000 0.929 52 G HN 0.588 nan 8.290 nan 0.000 0.578 53 D N 0.615 120.978 120.400 -0.062 0.000 2.116 53 D HA -0.105 4.535 4.640 0.001 0.000 0.193 53 D C 2.810 179.061 176.300 -0.082 0.000 0.998 53 D CA 2.481 56.428 54.000 -0.088 0.000 0.836 53 D CB -0.675 40.086 40.800 -0.065 0.000 0.951 53 D HN 0.887 nan 8.370 nan 0.000 0.449 54 A N 1.153 123.939 122.820 -0.057 0.000 1.978 54 A HA -0.060 4.260 4.320 0.001 0.000 0.220 54 A C 2.345 179.902 177.584 -0.046 0.000 1.170 54 A CA 2.185 54.194 52.037 -0.047 0.000 0.636 54 A CB -0.527 18.449 19.000 -0.040 0.000 0.810 54 A HN 0.269 nan 8.150 nan 0.000 0.448 55 A N -0.526 122.266 122.820 -0.046 0.000 1.897 55 A HA -0.095 4.226 4.320 0.001 0.000 0.215 55 A C 2.124 179.707 177.584 -0.002 0.000 1.181 55 A CA 1.784 53.814 52.037 -0.012 0.000 0.620 55 A CB -0.369 18.647 19.000 0.027 0.000 0.821 55 A HN 0.500 nan 8.150 nan 0.000 0.443 56 K N -0.352 119.969 120.400 -0.131 0.000 2.155 56 K HA -0.098 4.222 4.320 0.001 0.000 0.203 56 K C 1.288 177.805 176.600 -0.138 0.000 1.052 56 K CA 1.138 57.257 56.287 -0.280 0.000 0.948 56 K CB -0.100 32.074 32.500 -0.543 0.000 0.728 56 K HN 0.377 nan 8.250 nan 0.000 0.448 57 N N 1.271 119.916 118.700 -0.092 0.000 2.453 57 N HA -0.142 4.598 4.740 0.001 0.000 0.183 57 N C 0.955 176.453 175.510 -0.019 0.000 1.041 57 N CA 0.968 53.985 53.050 -0.055 0.000 0.900 57 N CB 0.166 38.626 38.487 -0.046 0.000 0.961 57 N HN 0.428 nan 8.380 nan 0.000 0.443 58 Q N -1.042 118.758 119.800 -0.000 0.000 2.179 58 Q HA 0.285 4.625 4.340 0.001 0.000 0.213 58 Q C 1.198 177.233 176.000 0.058 0.000 0.833 58 Q CA -0.030 55.789 55.803 0.026 0.000 0.990 58 Q CB -0.120 28.634 28.738 0.027 0.000 1.132 58 Q HN -0.142 nan 8.270 nan 0.000 0.493 59 V N 0.852 120.806 119.914 0.067 0.000 2.324 59 V HA -0.342 3.779 4.120 0.001 0.000 0.250 59 V C 2.406 178.565 176.094 0.109 0.000 1.060 59 V CA 2.234 64.607 62.300 0.122 0.000 1.042 59 V CB -1.011 30.889 31.823 0.127 0.000 0.650 59 V HN 0.638 nan 8.190 nan 0.000 0.450 60 A N 0.547 123.410 122.820 0.072 0.000 1.902 60 A HA -0.252 4.068 4.320 0.001 0.000 0.217 60 A C 2.263 179.887 177.584 0.067 0.000 1.181 60 A CA 2.376 54.452 52.037 0.065 0.000 0.623 60 A CB -0.470 18.555 19.000 0.041 0.000 0.818 60 A HN 0.706 nan 8.150 nan 0.000 0.443 61 M N -2.512 117.124 119.600 0.061 0.000 2.388 61 M HA 0.147 4.628 4.480 0.001 0.000 0.265 61 M C 0.590 176.936 176.300 0.076 0.000 1.088 61 M CA 1.902 57.237 55.300 0.060 0.000 1.134 61 M CB -0.047 32.582 32.600 0.049 0.000 1.384 61 M HN 0.236 nan 8.290 nan 0.000 0.447 62 N N 1.461 120.217 118.700 0.093 0.000 2.723 62 N HA 0.306 5.047 4.740 0.001 0.000 0.290 62 N C -2.164 173.435 175.510 0.148 0.000 1.882 62 N CA -1.932 51.186 53.050 0.113 0.000 0.851 62 N CB 0.752 39.304 38.487 0.108 0.000 1.234 62 N HN 0.058 nan 8.380 nan 0.000 0.491 63 P HA -0.140 nan 4.420 nan 0.000 0.216 63 P C 1.109 178.550 177.300 0.236 0.000 1.153 63 P CA 1.488 64.709 63.100 0.201 0.000 0.848 63 P CB -0.039 31.762 31.700 0.168 0.000 0.787 64 T N -4.017 110.652 114.554 0.191 0.000 3.072 64 T HA 0.022 4.372 4.350 0.001 0.000 0.266 64 T C 1.310 176.140 174.700 0.217 0.000 1.127 64 T CA 0.715 62.935 62.100 0.200 0.000 1.107 64 T CB -0.821 68.134 68.868 0.145 0.000 0.910 64 T HN 0.019 nan 8.240 nan 0.000 0.513 65 N N 0.956 119.779 118.700 0.204 0.000 2.234 65 N HA 0.131 4.871 4.740 0.001 0.000 0.227 65 N C -0.669 174.975 175.510 0.224 0.000 1.151 65 N CA 0.018 53.195 53.050 0.212 0.000 0.865 65 N CB 1.153 39.770 38.487 0.217 0.000 1.066 65 N HN 0.351 nan 8.380 nan 0.000 0.515 66 T N 1.178 115.861 114.554 0.215 0.000 2.788 66 T HA 0.379 4.730 4.350 0.001 0.000 0.296 66 T C 0.270 175.045 174.700 0.125 0.000 1.009 66 T CA -0.366 61.851 62.100 0.194 0.000 0.949 66 T CB 2.035 71.078 68.868 0.291 0.000 0.946 66 T HN -0.258 nan 8.240 nan 0.000 0.453 67 V N 5.429 125.246 119.914 -0.163 0.000 2.539 67 V HA 0.808 4.928 4.120 0.001 0.000 0.292 67 V C -0.311 175.480 176.094 -0.504 0.000 1.045 67 V CA -0.719 61.156 62.300 -0.708 0.000 0.945 67 V CB 0.639 31.973 31.823 -0.814 0.000 0.993 67 V HN 0.881 nan 8.190 nan 0.000 0.464 68 F N -0.228 119.320 119.950 -0.669 0.000 2.789 68 F HA 0.690 5.218 4.527 0.001 0.000 0.319 68 F C 0.038 175.616 175.800 -0.370 0.000 1.168 68 F CA -1.238 56.394 58.000 -0.613 0.000 0.934 68 F CB 0.977 39.370 39.000 -1.011 0.000 1.375 68 F HN 0.411 nan 8.300 nan 0.000 0.480 69 D N -0.372 120.050 120.400 0.037 0.000 3.059 69 D HA -0.221 4.420 4.640 0.001 0.000 0.220 69 D C 1.419 177.669 176.300 -0.084 0.000 1.169 69 D CA 1.122 55.168 54.000 0.076 0.000 0.902 69 D CB -1.239 39.721 40.800 0.267 0.000 1.116 69 D HN 0.936 nan 8.370 nan 0.000 0.417 70 A N 0.319 123.031 122.820 -0.181 0.000 1.986 70 A HA -0.264 4.056 4.320 0.001 0.000 0.220 70 A C 2.052 179.632 177.584 -0.007 0.000 1.171 70 A CA 2.208 54.150 52.037 -0.160 0.000 0.640 70 A CB -0.380 18.527 19.000 -0.155 0.000 0.811 70 A HN 0.370 nan 8.150 nan 0.000 0.451 71 K N -0.327 120.106 120.400 0.055 0.000 2.280 71 K HA -0.116 4.205 4.320 0.001 0.000 0.202 71 K C 1.936 178.666 176.600 0.215 0.000 1.047 71 K CA 1.183 57.557 56.287 0.146 0.000 0.942 71 K CB -0.128 32.457 32.500 0.142 0.000 0.739 71 K HN 0.497 nan 8.250 nan 0.000 0.457 72 R N -0.154 120.476 120.500 0.217 0.000 2.276 72 R HA 0.033 4.373 4.340 0.001 0.000 0.203 72 R C 1.691 178.140 176.300 0.249 0.000 1.017 72 R CA 0.569 56.839 56.100 0.284 0.000 1.010 72 R CB 0.136 30.694 30.300 0.430 0.000 0.900 72 R HN 0.228 nan 8.270 nan 0.000 0.469 73 L N -0.165 121.166 121.223 0.181 0.000 2.537 73 L HA 0.228 4.568 4.340 0.001 0.000 0.224 73 L C 1.040 177.951 176.870 0.068 0.000 1.065 73 L CA -0.320 54.608 54.840 0.147 0.000 0.860 73 L CB 0.286 42.426 42.059 0.134 0.000 1.086 73 L HN 0.091 nan 8.230 nan 0.000 0.482 74 I N 2.008 122.603 120.570 0.042 0.000 2.943 74 I HA -0.102 4.068 4.170 0.001 0.000 0.296 74 I C 1.263 177.320 176.117 -0.099 0.000 1.220 74 I CA 1.289 62.587 61.300 -0.003 0.000 1.409 74 I CB 0.131 38.147 38.000 0.027 0.000 1.374 74 I HN 0.480 nan 8.210 nan 0.000 0.545 75 G N 5.694 114.456 108.800 -0.064 0.000 2.179 75 G HA2 -0.274 3.686 3.960 0.001 0.000 0.260 75 G HA3 -0.274 3.686 3.960 0.001 0.000 0.260 75 G C 0.369 175.224 174.900 -0.074 0.000 0.977 75 G CA -0.028 45.012 45.100 -0.100 0.000 0.641 75 G HN 0.629 nan 8.290 nan 0.000 0.533 76 R N -0.229 120.255 120.500 -0.026 0.000 2.674 76 R HA 0.686 5.026 4.340 0.001 0.000 0.266 76 R C 0.494 176.825 176.300 0.052 0.000 1.016 76 R CA -0.900 55.202 56.100 0.003 0.000 1.062 76 R CB 0.862 31.173 30.300 0.019 0.000 1.142 76 R HN 0.096 nan 8.270 nan 0.000 0.517 77 R N 0.864 121.396 120.500 0.054 0.000 2.500 77 R HA 0.099 4.439 4.340 0.001 0.000 0.277 77 R C 0.922 177.300 176.300 0.129 0.000 1.026 77 R CA -0.271 55.887 56.100 0.097 0.000 1.058 77 R CB 0.574 30.917 30.300 0.072 0.000 1.078 77 R HN 0.561 nan 8.270 nan 0.000 0.509 78 F N 2.466 122.445 119.950 0.049 0.000 2.126 78 F HA -0.215 4.312 4.527 0.001 0.000 0.299 78 F C 1.837 177.663 175.800 0.042 0.000 1.096 78 F CA 2.055 60.087 58.000 0.054 0.000 1.255 78 F CB 0.034 39.063 39.000 0.048 0.000 0.997 78 F HN 0.600 nan 8.300 nan 0.000 0.479 79 D N -0.554 119.882 120.400 0.060 0.000 2.338 79 D HA -0.116 4.524 4.640 0.001 0.000 0.239 79 D C 0.041 176.299 176.300 -0.070 0.000 1.095 79 D CA 0.088 54.069 54.000 -0.032 0.000 0.888 79 D CB -1.177 39.665 40.800 0.071 0.000 0.899 79 D HN 0.269 nan 8.370 nan 0.000 0.525 80 D N 0.501 120.856 120.400 -0.074 0.000 2.425 80 D HA 0.121 4.761 4.640 0.001 0.000 0.247 80 D C 1.164 177.411 176.300 -0.087 0.000 1.147 80 D CA 0.062 54.030 54.000 -0.054 0.000 0.879 80 D CB 1.680 42.464 40.800 -0.026 0.000 1.179 80 D HN 0.105 nan 8.370 nan 0.000 0.456 81 A N 3.675 126.457 122.820 -0.064 0.000 2.024 81 A HA -0.136 4.185 4.320 0.001 0.000 0.220 81 A C 2.233 179.770 177.584 -0.078 0.000 1.164 81 A CA 1.137 53.131 52.037 -0.072 0.000 0.643 81 A CB -0.239 18.730 19.000 -0.052 0.000 0.806 81 A HN 0.529 nan 8.150 nan 0.000 0.451 82 V N -0.725 119.157 119.914 -0.054 0.000 2.488 82 V HA -0.169 3.952 4.120 0.001 0.000 0.246 82 V C 2.541 178.600 176.094 -0.058 0.000 1.046 82 V CA 1.700 63.978 62.300 -0.037 0.000 1.053 82 V CB -0.466 31.363 31.823 0.010 0.000 0.679 82 V HN 0.381 nan 8.190 nan 0.000 0.458 83 V N -0.473 119.408 119.914 -0.055 0.000 2.244 83 V HA -0.251 3.869 4.120 0.001 0.000 0.244 83 V C 2.614 178.611 176.094 -0.162 0.000 1.042 83 V CA 1.743 64.013 62.300 -0.050 0.000 1.006 83 V CB -0.761 31.028 31.823 -0.056 0.000 0.641 83 V HN 0.469 nan 8.190 nan 0.000 0.446 84 Q N -0.089 119.573 119.800 -0.230 0.000 2.133 84 Q HA -0.233 4.108 4.340 0.001 0.000 0.208 84 Q C 2.574 178.462 176.000 -0.186 0.000 0.991 84 Q CA 2.294 57.950 55.803 -0.245 0.000 0.867 84 Q CB -0.864 27.738 28.738 -0.226 0.000 0.911 84 Q HN 0.644 nan 8.270 nan 0.000 0.417 85 S N 0.395 115.992 115.700 -0.173 0.000 2.368 85 S HA -0.126 4.344 4.470 0.001 0.000 0.224 85 S C 1.466 175.915 174.600 -0.251 0.000 1.029 85 S CA 1.111 59.209 58.200 -0.170 0.000 0.988 85 S CB -0.008 63.093 63.200 -0.166 0.000 0.838 85 S HN 0.250 nan 8.310 nan 0.000 0.462 86 D N 1.840 122.004 120.400 -0.393 0.000 2.117 86 D HA -0.093 4.548 4.640 0.001 0.000 0.198 86 D C 2.032 177.639 176.300 -1.154 0.000 0.982 86 D CA 1.534 55.048 54.000 -0.809 0.000 0.828 86 D CB -0.390 39.852 40.800 -0.930 0.000 0.967 86 D HN 0.691 nan 8.370 nan 0.000 0.464 87 M N -0.350 118.823 119.600 -0.712 0.000 2.629 87 M HA -0.033 4.447 4.480 0.001 0.000 0.257 87 M C 1.251 177.436 176.300 -0.193 0.000 1.071 87 M CA 1.266 56.399 55.300 -0.280 0.000 1.077 87 M CB -0.320 32.332 32.600 0.086 0.000 1.423 87 M HN -0.223 nan 8.290 nan 0.000 0.508 88 K N -0.334 119.947 120.400 -0.199 0.000 2.418 88 K HA 0.012 4.333 4.320 0.001 0.000 0.195 88 K C 0.538 176.947 176.600 -0.319 0.000 1.035 88 K CA 0.672 56.846 56.287 -0.189 0.000 1.003 88 K CB 0.028 32.421 32.500 -0.179 0.000 0.793 88 K HN 0.532 nan 8.250 nan 0.000 0.494 89 H N -1.869 116.982 119.070 -0.365 0.000 2.827 89 H HA 0.122 4.679 4.556 0.001 0.000 0.269 89 H C -0.283 174.929 175.328 -0.194 0.000 1.031 89 H CA -0.374 55.508 56.048 -0.276 0.000 1.202 89 H CB 0.333 29.913 29.762 -0.304 0.000 1.511 89 H HN 0.048 nan 8.280 nan 0.000 0.517 90 W N 2.843 124.030 121.300 -0.188 0.000 2.316 90 W HA 0.238 4.898 4.660 0.001 0.000 0.321 90 W C -1.438 174.795 176.519 -0.477 0.000 1.203 90 W CA -2.590 54.427 57.345 -0.548 0.000 1.214 90 W CB 0.375 29.059 29.460 -1.292 0.000 1.169 90 W HN 0.049 nan 8.180 nan 0.000 0.561 91 P HA -0.050 nan 4.420 nan 0.000 0.236 91 P C 0.014 177.326 177.300 0.020 0.000 1.177 91 P CA 0.674 63.782 63.100 0.013 0.000 0.773 91 P CB 0.117 31.923 31.700 0.177 0.000 0.878 92 F N -0.878 119.117 119.950 0.075 0.000 2.408 92 F HA 0.607 5.134 4.527 0.001 0.000 0.325 92 F C 0.520 176.353 175.800 0.055 0.000 1.082 92 F CA -2.061 55.951 58.000 0.019 0.000 1.032 92 F CB -0.008 38.935 39.000 -0.095 0.000 1.259 92 F HN -0.388 nan 8.300 nan 0.000 0.503 93 M N 1.938 121.721 119.600 0.306 0.000 2.249 93 M HA 0.524 5.004 4.480 0.001 0.000 0.351 93 M C -1.097 175.369 176.300 0.278 0.000 1.180 93 M CA -0.794 54.639 55.300 0.222 0.000 1.127 93 M CB 1.702 34.382 32.600 0.134 0.000 1.546 93 M HN 0.446 nan 8.290 nan 0.000 0.461 94 V N 3.861 123.935 119.914 0.267 0.000 2.444 94 V HA 0.537 4.657 4.120 0.001 0.000 0.294 94 V C -0.213 176.044 176.094 0.272 0.000 1.022 94 V CA -0.800 61.681 62.300 0.300 0.000 0.850 94 V CB 1.674 33.748 31.823 0.418 0.000 0.992 94 V HN 0.742 nan 8.190 nan 0.000 0.426 95 V N 1.661 121.659 119.914 0.140 0.000 3.019 95 V HA 0.724 4.845 4.120 0.001 0.000 0.317 95 V C -0.304 175.607 176.094 -0.305 0.000 1.094 95 V CA -0.901 61.374 62.300 -0.042 0.000 1.000 95 V CB 2.181 33.946 31.823 -0.097 0.000 1.060 95 V HN 0.711 nan 8.190 nan 0.000 0.443 96 N N 1.922 120.181 118.700 -0.735 0.000 2.426 96 N HA 0.307 5.047 4.740 0.001 0.000 0.275 96 N C -1.249 174.008 175.510 -0.421 0.000 1.019 96 N CA -0.105 52.333 53.050 -1.021 0.000 0.941 96 N CB 1.289 38.922 38.487 -1.423 0.000 1.123 96 N HN 1.014 nan 8.380 nan 0.000 0.486 97 D N 3.080 123.333 120.400 -0.245 0.000 2.378 97 D HA 0.286 4.926 4.640 0.001 0.000 0.265 97 D C -0.632 175.649 176.300 -0.031 0.000 1.229 97 D CA -0.344 53.582 54.000 -0.123 0.000 0.914 97 D CB 0.120 40.851 40.800 -0.116 0.000 1.140 97 D HN 0.700 nan 8.370 nan 0.000 0.516 98 A N 2.347 125.138 122.820 -0.048 0.000 2.800 98 A HA -0.025 4.295 4.320 0.001 0.000 0.292 98 A C 1.450 179.048 177.584 0.024 0.000 1.474 98 A CA 1.502 53.536 52.037 -0.005 0.000 0.744 98 A CB -2.071 16.940 19.000 0.018 0.000 1.044 98 A HN 1.544 nan 8.150 nan 0.000 0.489 99 G N -2.011 106.800 108.800 0.019 0.000 2.184 99 G HA2 -0.293 3.668 3.960 0.001 0.000 0.264 99 G HA3 -0.293 3.668 3.960 0.001 0.000 0.264 99 G C 0.183 175.171 174.900 0.147 0.000 0.975 99 G CA 0.930 46.086 45.100 0.093 0.000 0.642 99 G HN 1.311 nan 8.290 nan 0.000 0.536 100 R N 1.275 121.850 120.500 0.124 0.000 2.346 100 R HA 0.472 4.812 4.340 0.001 0.000 0.311 100 R C -2.509 173.909 176.300 0.196 0.000 0.983 100 R CA -1.774 54.438 56.100 0.186 0.000 0.880 100 R CB 2.042 32.487 30.300 0.242 0.000 1.100 100 R HN 0.166 nan 8.270 nan 0.000 0.453 101 P HA 0.203 nan 4.420 nan 0.000 0.279 101 P C -1.201 176.190 177.300 0.152 0.000 1.239 101 P CA -0.339 62.939 63.100 0.296 0.000 0.789 101 P CB 1.282 33.186 31.700 0.339 0.000 0.933 102 K N 0.898 121.337 120.400 0.065 0.000 2.502 102 K HA 0.417 4.737 4.320 0.001 0.000 0.257 102 K C -0.665 175.927 176.600 -0.014 0.000 0.938 102 K CA -1.125 55.123 56.287 -0.065 0.000 0.819 102 K CB 2.569 34.900 32.500 -0.282 0.000 1.333 102 K HN 0.270 nan 8.250 nan 0.000 0.434 103 V N -0.663 119.225 119.914 -0.044 0.000 2.509 103 V HA 0.386 4.506 4.120 0.001 0.000 0.284 103 V C -0.342 175.722 176.094 -0.051 0.000 1.047 103 V CA -0.616 61.657 62.300 -0.046 0.000 0.952 103 V CB 1.288 32.974 31.823 -0.229 0.000 0.988 103 V HN 0.823 nan 8.190 nan 0.000 0.469 104 Q N 3.314 123.106 119.800 -0.014 0.000 2.322 104 Q HA 0.749 5.089 4.340 0.001 0.000 0.265 104 Q C -0.918 175.067 176.000 -0.025 0.000 0.985 104 Q CA -0.613 55.167 55.803 -0.039 0.000 0.849 104 Q CB 2.060 30.784 28.738 -0.023 0.000 1.274 104 Q HN 1.129 nan 8.270 nan 0.000 0.449 105 V N 0.048 119.920 119.914 -0.071 0.000 3.182 105 V HA 0.603 4.723 4.120 0.001 0.000 0.308 105 V C -1.169 174.927 176.094 0.004 0.000 1.240 105 V CA -1.057 61.215 62.300 -0.047 0.000 1.063 105 V CB 2.216 33.933 31.823 -0.177 0.000 1.076 105 V HN 0.684 nan 8.190 nan 0.000 0.446 106 E N 1.633 121.882 120.200 0.081 0.000 2.109 106 E HA 0.425 4.776 4.350 0.001 0.000 0.278 106 E C -1.918 174.834 176.600 0.254 0.000 0.954 106 E CA -0.150 56.327 56.400 0.127 0.000 0.779 106 E CB 1.558 31.326 29.700 0.114 0.000 1.093 106 E HN 0.735 nan 8.360 nan 0.000 0.401 107 Y N 2.850 123.199 120.300 0.081 0.000 2.349 107 Y HA 0.174 4.725 4.550 0.001 0.000 0.324 107 Y C -0.232 175.735 175.900 0.112 0.000 1.005 107 Y CA -1.501 56.693 58.100 0.156 0.000 1.240 107 Y CB 0.354 38.943 38.460 0.216 0.000 1.117 107 Y HN 0.538 nan 8.280 nan 0.000 0.463 108 K N 4.333 124.721 120.400 -0.021 0.000 3.161 108 K HA -0.182 4.139 4.320 0.001 0.000 0.270 108 K C 0.887 177.452 176.600 -0.057 0.000 1.115 108 K CA 0.835 57.039 56.287 -0.138 0.000 0.789 108 K CB -1.565 30.712 32.500 -0.372 0.000 1.256 108 K HN 1.312 nan 8.250 nan 0.000 0.492 109 G N -0.110 108.696 108.800 0.010 0.000 2.175 109 G HA2 -0.361 3.599 3.960 0.001 0.000 0.265 109 G HA3 -0.361 3.599 3.960 0.001 0.000 0.265 109 G C -0.157 174.746 174.900 0.006 0.000 0.979 109 G CA 0.855 45.962 45.100 0.012 0.000 0.663 109 G HN 0.430 nan 8.290 nan 0.000 0.533 110 E N 0.768 120.972 120.200 0.007 0.000 2.158 110 E HA 0.604 4.955 4.350 0.001 0.000 0.271 110 E C 0.096 176.712 176.600 0.026 0.000 0.911 110 E CA -0.313 56.088 56.400 0.002 0.000 0.767 110 E CB 0.807 30.494 29.700 -0.022 0.000 1.120 110 E HN 0.056 nan 8.360 nan 0.000 0.405 111 T N 5.648 120.203 114.554 0.002 0.000 2.738 111 T HA 0.266 4.616 4.350 0.001 0.000 0.293 111 T C -0.362 174.309 174.700 -0.048 0.000 0.913 111 T CA -0.133 61.961 62.100 -0.009 0.000 1.103 111 T CB 0.033 68.890 68.868 -0.018 0.000 0.880 111 T HN 0.263 nan 8.240 nan 0.000 0.526 112 K N 1.798 122.163 120.400 -0.059 0.000 2.350 112 K HA 0.748 5.069 4.320 0.001 0.000 0.241 112 K C -0.377 176.077 176.600 -0.242 0.000 0.994 112 K CA -1.053 55.129 56.287 -0.174 0.000 0.839 112 K CB 1.888 34.295 32.500 -0.155 0.000 1.244 112 K HN 0.569 nan 8.250 nan 0.000 0.443 113 S N 0.412 115.842 115.700 -0.450 0.000 2.570 113 S HA 0.765 5.235 4.470 0.001 0.000 0.286 113 S C -1.124 173.067 174.600 -0.681 0.000 1.099 113 S CA -0.819 57.152 58.200 -0.381 0.000 0.913 113 S CB 0.664 63.678 63.200 -0.310 0.000 1.085 113 S HN 0.416 nan 8.310 nan 0.000 0.480 114 F N 0.186 119.943 119.950 -0.322 0.000 2.588 114 F HA 0.503 5.030 4.527 0.001 0.000 0.310 114 F C -0.679 174.970 175.800 -0.251 0.000 1.082 114 F CA -1.048 56.793 58.000 -0.264 0.000 0.929 114 F CB 1.246 40.135 39.000 -0.185 0.000 1.254 114 F HN 0.619 nan 8.300 nan 0.000 0.455 115 Y N 2.376 122.744 120.300 0.113 0.000 2.336 115 Y HA 0.182 4.733 4.550 0.001 0.000 0.331 115 Y C -1.427 174.502 175.900 0.049 0.000 1.211 115 Y CA -1.197 56.937 58.100 0.056 0.000 1.346 115 Y CB 0.340 38.821 38.460 0.034 0.000 1.271 115 Y HN 0.403 nan 8.280 nan 0.000 0.538 116 P HA -0.282 nan 4.420 nan 0.000 0.216 116 P C 1.224 178.566 177.300 0.071 0.000 1.154 116 P CA 2.134 65.279 63.100 0.075 0.000 0.865 116 P CB 0.193 31.937 31.700 0.074 0.000 0.789 117 E N 0.260 120.519 120.200 0.099 0.000 2.347 117 E HA -0.186 4.164 4.350 0.001 0.000 0.196 117 E C 1.435 178.083 176.600 0.080 0.000 1.008 117 E CA 1.169 57.608 56.400 0.066 0.000 0.852 117 E CB -0.759 28.963 29.700 0.036 0.000 0.783 117 E HN 0.396 nan 8.360 nan 0.000 0.505 118 E N 0.836 121.120 120.200 0.140 0.000 2.112 118 E HA -0.045 4.305 4.350 0.001 0.000 0.190 118 E C 2.305 178.948 176.600 0.072 0.000 0.979 118 E CA 0.926 57.419 56.400 0.155 0.000 0.814 118 E CB 0.120 30.002 29.700 0.304 0.000 0.762 118 E HN 0.084 nan 8.360 nan 0.000 0.460 119 V N 1.299 121.230 119.914 0.028 0.000 2.343 119 V HA -0.241 3.880 4.120 0.001 0.000 0.247 119 V C 2.265 178.327 176.094 -0.053 0.000 1.051 119 V CA 1.870 64.130 62.300 -0.066 0.000 1.036 119 V CB -0.372 31.376 31.823 -0.125 0.000 0.654 119 V HN 0.191 nan 8.190 nan 0.000 0.451 120 S N 0.678 116.366 115.700 -0.020 0.000 2.382 120 S HA -0.184 4.287 4.470 0.001 0.000 0.228 120 S C 2.229 176.828 174.600 -0.003 0.000 1.027 120 S CA 1.578 59.773 58.200 -0.009 0.000 0.991 120 S CB -0.384 62.824 63.200 0.012 0.000 0.823 120 S HN 0.829 nan 8.310 nan 0.000 0.469 121 S N 1.810 117.516 115.700 0.010 0.000 2.399 121 S HA -0.084 4.387 4.470 0.001 0.000 0.231 121 S C 1.814 176.413 174.600 -0.001 0.000 1.022 121 S CA 1.092 59.300 58.200 0.013 0.000 0.983 121 S CB -0.541 62.678 63.200 0.031 0.000 0.803 121 S HN 0.426 nan 8.310 nan 0.000 0.480 122 M N 0.801 120.389 119.600 -0.021 0.000 2.175 122 M HA -0.002 4.478 4.480 0.001 0.000 0.264 122 M C 2.256 178.529 176.300 -0.044 0.000 1.063 122 M CA 1.157 56.428 55.300 -0.048 0.000 1.119 122 M CB -0.504 32.032 32.600 -0.106 0.000 1.377 122 M HN 0.235 nan 8.290 nan 0.000 0.415 123 V N 0.685 120.578 119.914 -0.036 0.000 2.358 123 V HA -0.233 3.887 4.120 0.001 0.000 0.246 123 V C 2.255 178.345 176.094 -0.006 0.000 1.047 123 V CA 1.524 63.813 62.300 -0.018 0.000 1.035 123 V CB -0.580 31.240 31.823 -0.006 0.000 0.658 123 V HN 0.453 nan 8.190 nan 0.000 0.452 124 L N -0.420 120.801 121.223 -0.004 0.000 2.083 124 L HA -0.176 4.165 4.340 0.001 0.000 0.209 124 L C 2.630 179.502 176.870 0.002 0.000 1.083 124 L CA 1.826 56.666 54.840 0.002 0.000 0.752 124 L CB -0.910 41.151 42.059 0.004 0.000 0.899 124 L HN 0.352 nan 8.230 nan 0.000 0.433 125 T N -0.682 113.871 114.554 -0.001 0.000 2.684 125 T HA -0.238 4.112 4.350 0.001 0.000 0.267 125 T C 1.940 176.639 174.700 -0.001 0.000 1.036 125 T CA 1.571 63.671 62.100 0.000 0.000 1.148 125 T CB -0.105 68.761 68.868 -0.004 0.000 0.863 125 T HN 0.067 nan 8.240 nan 0.000 0.436 126 K N 0.872 121.268 120.400 -0.007 0.000 2.097 126 K HA 0.020 4.340 4.320 0.001 0.000 0.206 126 K C 2.090 178.694 176.600 0.006 0.000 1.049 126 K CA 1.234 57.518 56.287 -0.004 0.000 0.933 126 K CB -0.325 32.169 32.500 -0.010 0.000 0.717 126 K HN 0.169 nan 8.250 nan 0.000 0.442 127 M N 0.654 120.259 119.600 0.009 0.000 2.175 127 M HA -0.075 4.406 4.480 0.001 0.000 0.264 127 M C 2.040 178.350 176.300 0.016 0.000 1.063 127 M CA 1.522 56.831 55.300 0.014 0.000 1.119 127 M CB -0.885 31.724 32.600 0.015 0.000 1.377 127 M HN 0.193 nan 8.290 nan 0.000 0.415 128 K N 0.819 121.228 120.400 0.014 0.000 2.025 128 K HA -0.161 4.160 4.320 0.001 0.000 0.207 128 K C 1.765 178.378 176.600 0.021 0.000 1.049 128 K CA 1.473 57.770 56.287 0.017 0.000 0.933 128 K CB 0.032 32.539 32.500 0.013 0.000 0.714 128 K HN 0.346 nan 8.250 nan 0.000 0.438 129 E N 0.482 120.693 120.200 0.017 0.000 2.153 129 E HA -0.153 4.197 4.350 0.001 0.000 0.194 129 E C 2.029 178.646 176.600 0.028 0.000 0.988 129 E CA 1.193 57.604 56.400 0.019 0.000 0.811 129 E CB -0.045 29.662 29.700 0.012 0.000 0.746 129 E HN 0.373 nan 8.360 nan 0.000 0.466 130 I N 0.905 121.491 120.570 0.027 0.000 2.179 130 I HA -0.260 3.910 4.170 0.001 0.000 0.242 130 I C 2.522 178.676 176.117 0.061 0.000 1.088 130 I CA 0.953 62.273 61.300 0.034 0.000 1.357 130 I CB -0.286 37.725 38.000 0.019 0.000 1.051 130 I HN 0.090 nan 8.210 nan 0.000 0.409 131 A N 0.461 123.316 122.820 0.058 0.000 1.933 131 A HA -0.210 4.110 4.320 0.001 0.000 0.218 131 A C 2.181 179.831 177.584 0.110 0.000 1.175 131 A CA 1.588 53.681 52.037 0.093 0.000 0.628 131 A CB -0.544 18.494 19.000 0.063 0.000 0.814 131 A HN 0.452 nan 8.150 nan 0.000 0.444 132 E N -0.154 120.084 120.200 0.064 0.000 2.077 132 E HA -0.107 4.244 4.350 0.001 0.000 0.193 132 E C 2.279 178.905 176.600 0.044 0.000 0.989 132 E CA 0.926 57.352 56.400 0.043 0.000 0.800 132 E CB -0.310 29.405 29.700 0.025 0.000 0.746 132 E HN 0.613 nan 8.360 nan 0.000 0.452 133 A N 0.692 123.548 122.820 0.059 0.000 1.972 133 A HA -0.211 4.109 4.320 0.001 0.000 0.219 133 A C 1.981 179.615 177.584 0.084 0.000 1.169 133 A CA 1.334 53.405 52.037 0.057 0.000 0.635 133 A CB -0.546 18.489 19.000 0.058 0.000 0.810 133 A HN 0.419 nan 8.150 nan 0.000 0.446 134 Y N -0.092 120.204 120.300 -0.007 0.000 2.314 134 Y HA 0.127 4.677 4.550 0.001 0.000 0.294 134 Y C 1.742 177.635 175.900 -0.011 0.000 1.119 134 Y CA 1.318 59.413 58.100 -0.008 0.000 1.179 134 Y CB -0.067 38.388 38.460 -0.009 0.000 1.025 134 Y HN 0.173 nan 8.280 nan 0.000 0.541 135 L N -1.203 119.942 121.223 -0.130 0.000 2.249 135 L HA 0.196 4.536 4.340 0.001 0.000 0.207 135 L C 2.152 178.929 176.870 -0.155 0.000 1.090 135 L CA 0.988 55.701 54.840 -0.212 0.000 0.802 135 L CB -0.491 41.537 42.059 -0.053 0.000 0.947 135 L HN 0.439 nan 8.230 nan 0.000 0.453 136 G N -0.114 108.635 108.800 -0.085 0.000 2.284 136 G HA2 -0.241 3.720 3.960 0.001 0.000 0.230 136 G HA3 -0.241 3.720 3.960 0.001 0.000 0.230 136 G C 0.440 175.318 174.900 -0.037 0.000 1.021 136 G CA 0.012 45.075 45.100 -0.061 0.000 0.619 136 G HN 0.306 nan 8.290 nan 0.000 0.510 137 K N 0.405 120.784 120.400 -0.035 0.000 2.209 137 K HA 0.611 4.931 4.320 0.001 0.000 0.238 137 K C -0.107 176.488 176.600 -0.008 0.000 1.028 137 K CA -0.317 55.958 56.287 -0.021 0.000 0.935 137 K CB 0.632 33.118 32.500 -0.023 0.000 1.162 137 K HN 0.049 nan 8.250 nan 0.000 0.485 138 T N 1.151 115.703 114.554 -0.004 0.000 2.856 138 T HA 0.215 4.566 4.350 0.001 0.000 0.292 138 T C -0.445 174.258 174.700 0.004 0.000 0.980 138 T CA -0.542 61.559 62.100 0.002 0.000 1.091 138 T CB 0.744 69.613 68.868 0.002 0.000 0.936 138 T HN 0.124 nan 8.240 nan 0.000 0.503 139 V N 3.347 123.267 119.914 0.010 0.000 2.398 139 V HA 0.438 4.558 4.120 0.001 0.000 0.286 139 V C 0.959 177.058 176.094 0.010 0.000 1.026 139 V CA -0.265 62.042 62.300 0.012 0.000 0.868 139 V CB 1.511 33.346 31.823 0.020 0.000 0.982 139 V HN 1.095 nan 8.190 nan 0.000 0.443 140 T N 2.718 117.276 114.554 0.007 0.000 3.057 140 T HA 0.161 4.512 4.350 0.001 0.000 0.254 140 T C 0.688 175.390 174.700 0.003 0.000 0.965 140 T CA -0.005 62.098 62.100 0.005 0.000 0.978 140 T CB 0.138 69.008 68.868 0.004 0.000 1.169 140 T HN 0.544 nan 8.240 nan 0.000 0.489 141 N N 2.325 121.026 118.700 0.003 0.000 2.472 141 N HA 0.643 5.383 4.740 0.001 0.000 0.277 141 N C -0.738 174.771 175.510 -0.001 0.000 1.081 141 N CA 0.097 53.147 53.050 -0.000 0.000 0.973 141 N CB 1.505 39.990 38.487 -0.002 0.000 1.105 141 N HN 0.552 nan 8.380 nan 0.000 0.470 142 A N 1.314 124.131 122.820 -0.004 0.000 2.604 142 A HA 0.556 4.877 4.320 0.001 0.000 0.295 142 A C -1.171 176.405 177.584 -0.014 0.000 1.067 142 A CA -0.611 51.422 52.037 -0.007 0.000 0.683 142 A CB 1.196 20.194 19.000 -0.003 0.000 1.281 142 A HN 0.316 nan 8.150 nan 0.000 0.407 143 V N 1.483 121.385 119.914 -0.019 0.000 2.398 143 V HA 0.566 4.686 4.120 0.001 0.000 0.286 143 V C -0.364 175.713 176.094 -0.029 0.000 1.026 143 V CA -0.373 61.910 62.300 -0.029 0.000 0.868 143 V CB 1.481 33.280 31.823 -0.040 0.000 0.982 143 V HN 0.728 nan 8.190 nan 0.000 0.443 144 V N 4.007 123.902 119.914 -0.031 0.000 2.715 144 V HA 0.657 4.777 4.120 0.001 0.000 0.310 144 V C 0.272 176.334 176.094 -0.053 0.000 1.054 144 V CA -0.517 61.762 62.300 -0.034 0.000 0.928 144 V CB 2.421 34.232 31.823 -0.020 0.000 1.007 144 V HN 0.987 nan 8.190 nan 0.000 0.437 145 T N 0.959 115.470 114.554 -0.073 0.000 2.945 145 T HA 0.891 5.241 4.350 0.001 0.000 0.286 145 T C -0.518 174.083 174.700 -0.164 0.000 1.025 145 T CA -0.618 61.414 62.100 -0.113 0.000 1.039 145 T CB 1.816 70.614 68.868 -0.117 0.000 1.068 145 T HN 1.110 nan 8.240 nan 0.000 0.497 146 V N -2.639 117.126 119.914 -0.248 0.000 3.188 146 V HA 0.761 4.882 4.120 0.001 0.000 0.305 146 V C -3.330 172.379 176.094 -0.642 0.000 1.232 146 V CA -3.139 58.873 62.300 -0.480 0.000 1.043 146 V CB 1.374 32.982 31.823 -0.357 0.000 1.068 146 V HN 0.707 nan 8.190 nan 0.000 0.439 147 P HA 0.300 nan 4.420 nan 0.000 0.269 147 P C 0.737 177.591 177.300 -0.743 0.000 1.209 147 P CA 0.642 63.142 63.100 -1.001 0.000 0.776 147 P CB 1.025 31.734 31.700 -1.652 0.000 0.876 148 A N 3.166 125.731 122.820 -0.424 0.000 2.024 148 A HA -0.214 4.107 4.320 0.001 0.000 0.220 148 A C 1.517 179.054 177.584 -0.079 0.000 1.164 148 A CA 1.660 53.587 52.037 -0.183 0.000 0.643 148 A CB -1.645 17.314 19.000 -0.068 0.000 0.806 148 A HN 0.753 nan 8.150 nan 0.000 0.451 149 Y N -3.318 116.991 120.300 0.014 0.000 2.529 149 Y HA 0.433 4.983 4.550 0.001 0.000 0.290 149 Y C 0.484 176.520 175.900 0.227 0.000 1.177 149 Y CA -1.497 56.656 58.100 0.088 0.000 1.305 149 Y CB -1.174 37.324 38.460 0.063 0.000 1.047 149 Y HN 0.170 nan 8.280 nan 0.000 0.522 150 F N 3.731 123.578 119.950 -0.172 0.000 2.518 150 F HA 0.027 4.554 4.527 0.001 0.000 0.359 150 F C 0.734 176.536 175.800 0.003 0.000 1.118 150 F CA -0.856 57.105 58.000 -0.065 0.000 1.287 150 F CB 0.479 39.391 39.000 -0.146 0.000 1.132 150 F HN 0.249 nan 8.300 nan 0.000 0.587 151 N N 1.211 119.965 118.700 0.090 0.000 2.447 151 N HA 0.069 4.810 4.740 0.001 0.000 0.271 151 N C 0.248 175.765 175.510 0.011 0.000 1.226 151 N CA -0.603 52.472 53.050 0.043 0.000 0.980 151 N CB 0.348 38.841 38.487 0.010 0.000 1.206 151 N HN 0.402 nan 8.380 nan 0.000 0.558 152 D N -0.732 119.675 120.400 0.010 0.000 2.190 152 D HA -0.198 4.442 4.640 0.001 0.000 0.200 152 D C 1.399 177.686 176.300 -0.021 0.000 0.992 152 D CA 1.272 55.274 54.000 0.003 0.000 0.854 152 D CB -0.252 40.550 40.800 0.004 0.000 0.936 152 D HN 0.589 nan 8.370 nan 0.000 0.462 153 S N 0.267 115.942 115.700 -0.043 0.000 2.355 153 S HA -0.177 4.293 4.470 0.001 0.000 0.222 153 S C 1.901 176.439 174.600 -0.103 0.000 1.031 153 S CA 1.157 59.319 58.200 -0.062 0.000 0.993 153 S CB 0.017 63.181 63.200 -0.061 0.000 0.859 153 S HN 0.247 nan 8.310 nan 0.000 0.453 154 Q N 0.074 119.759 119.800 -0.191 0.000 2.119 154 Q HA -0.006 4.334 4.340 0.001 0.000 0.201 154 Q C 2.503 178.431 176.000 -0.119 0.000 0.972 154 Q CA 1.157 56.748 55.803 -0.354 0.000 0.847 154 Q CB -0.129 28.001 28.738 -1.014 0.000 0.903 154 Q HN 0.489 nan 8.270 nan 0.000 0.433 155 R N 0.258 120.759 120.500 0.002 0.000 2.066 155 R HA -0.171 4.170 4.340 0.001 0.000 0.232 155 R C 2.329 178.649 176.300 0.033 0.000 1.131 155 R CA 1.415 57.566 56.100 0.084 0.000 0.955 155 R CB -0.158 30.187 30.300 0.074 0.000 0.851 155 R HN 0.129 nan 8.270 nan 0.000 0.432 156 Q N 0.879 120.680 119.800 0.001 0.000 2.050 156 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 156 Q C 1.930 177.923 176.000 -0.013 0.000 0.980 156 Q CA 2.132 57.930 55.803 -0.008 0.000 0.840 156 Q CB -0.322 28.405 28.738 -0.019 0.000 0.898 156 Q HN 0.332 nan 8.270 nan 0.000 0.424 157 A N -0.857 121.949 122.820 -0.025 0.000 1.972 157 A HA -0.166 4.154 4.320 0.001 0.000 0.219 157 A C 2.252 179.839 177.584 0.004 0.000 1.169 157 A CA 1.945 53.968 52.037 -0.024 0.000 0.635 157 A CB -0.889 18.087 19.000 -0.040 0.000 0.810 157 A HN 0.499 nan 8.150 nan 0.000 0.446 158 T N -0.651 113.921 114.554 0.029 0.000 2.857 158 T HA -0.080 4.270 4.350 0.001 0.000 0.266 158 T C 1.962 176.680 174.700 0.030 0.000 1.048 158 T CA 1.492 63.624 62.100 0.053 0.000 1.139 158 T CB -0.107 68.825 68.868 0.108 0.000 0.874 158 T HN 0.627 nan 8.240 nan 0.000 0.455 159 K N 0.987 121.400 120.400 0.020 0.000 2.026 159 K HA -0.164 4.156 4.320 0.001 0.000 0.208 159 K C 1.736 178.338 176.600 0.004 0.000 1.048 159 K CA 1.642 57.935 56.287 0.009 0.000 0.929 159 K CB -0.109 32.393 32.500 0.004 0.000 0.713 159 K HN 0.140 nan 8.250 nan 0.000 0.439 160 D N 0.590 120.990 120.400 -0.001 0.000 2.149 160 D HA -0.172 4.468 4.640 0.001 0.000 0.198 160 D C 1.792 178.094 176.300 0.003 0.000 0.990 160 D CA 1.399 55.395 54.000 -0.007 0.000 0.839 160 D CB -0.252 40.534 40.800 -0.022 0.000 0.948 160 D HN 0.393 nan 8.370 nan 0.000 0.460 161 A N 0.817 123.643 122.820 0.011 0.000 1.933 161 A HA -0.048 4.273 4.320 0.001 0.000 0.218 161 A C 2.394 179.987 177.584 0.015 0.000 1.175 161 A CA 2.111 54.160 52.037 0.019 0.000 0.628 161 A CB -1.014 18.000 19.000 0.024 0.000 0.814 161 A HN 0.317 nan 8.150 nan 0.000 0.444 162 G N -1.189 107.618 108.800 0.011 0.000 2.402 162 G HA2 -0.107 3.854 3.960 0.001 0.000 0.216 162 G HA3 -0.107 3.854 3.960 0.001 0.000 0.216 162 G C 1.569 176.474 174.900 0.008 0.000 1.162 162 G CA 1.578 46.683 45.100 0.008 0.000 0.777 162 G HN 0.428 nan 8.290 nan 0.000 0.539 163 T N 1.611 116.168 114.554 0.006 0.000 2.684 163 T HA -0.083 4.268 4.350 0.001 0.000 0.267 163 T C 2.369 177.075 174.700 0.010 0.000 1.036 163 T CA 1.070 63.173 62.100 0.005 0.000 1.148 163 T CB -0.194 68.675 68.868 0.001 0.000 0.863 163 T HN 0.246 nan 8.240 nan 0.000 0.436 164 I N 1.428 122.006 120.570 0.014 0.000 2.361 164 I HA -0.152 4.019 4.170 0.001 0.000 0.251 164 I C 2.652 178.783 176.117 0.024 0.000 1.133 164 I CA 0.967 62.281 61.300 0.023 0.000 1.413 164 I CB -0.417 37.604 38.000 0.034 0.000 1.073 164 I HN 0.184 nan 8.210 nan 0.000 0.424 165 A N 0.524 123.355 122.820 0.019 0.000 2.235 165 A HA 0.242 4.562 4.320 0.001 0.000 0.208 165 A C 1.785 179.378 177.584 0.014 0.000 1.172 165 A CA 0.803 52.850 52.037 0.017 0.000 0.786 165 A CB -0.814 18.194 19.000 0.012 0.000 0.804 165 A HN 0.603 nan 8.150 nan 0.000 0.479 166 G N -1.340 107.468 108.800 0.014 0.000 2.160 166 G HA2 -0.202 3.759 3.960 0.001 0.000 0.244 166 G HA3 -0.202 3.759 3.960 0.001 0.000 0.244 166 G C -0.077 174.828 174.900 0.009 0.000 1.022 166 G CA 0.394 45.501 45.100 0.012 0.000 0.741 166 G HN 0.459 nan 8.290 nan 0.000 0.508 167 L N -0.440 120.787 121.223 0.007 0.000 2.334 167 L HA 0.570 4.910 4.340 0.001 0.000 0.272 167 L C 0.316 177.188 176.870 0.003 0.000 1.020 167 L CA -1.236 53.608 54.840 0.005 0.000 0.812 167 L CB 1.710 43.772 42.059 0.005 0.000 1.264 167 L HN 0.142 nan 8.230 nan 0.000 0.439 168 N N 1.125 119.826 118.700 0.001 0.000 2.609 168 N HA 0.217 4.958 4.740 0.001 0.000 0.234 168 N C -1.032 174.476 175.510 -0.003 0.000 1.001 168 N CA -0.441 52.609 53.050 -0.001 0.000 0.926 168 N CB 1.000 39.486 38.487 -0.001 0.000 1.130 168 N HN 0.267 nan 8.380 nan 0.000 0.510 169 V N 5.742 125.654 119.914 -0.004 0.000 2.400 169 V HA -0.007 4.113 4.120 0.001 0.000 0.263 169 V C 1.824 177.912 176.094 -0.009 0.000 1.026 169 V CA 0.034 62.330 62.300 -0.006 0.000 1.077 169 V CB -0.265 31.555 31.823 -0.005 0.000 1.054 169 V HN 0.707 nan 8.190 nan 0.000 0.477 170 L N 3.612 124.827 121.223 -0.013 0.000 2.083 170 L HA 0.016 4.356 4.340 0.001 0.000 0.209 170 L C 1.312 178.172 176.870 -0.018 0.000 1.083 170 L CA 1.413 56.244 54.840 -0.015 0.000 0.752 170 L CB -0.194 41.853 42.059 -0.019 0.000 0.899 170 L HN 0.645 nan 8.230 nan 0.000 0.433 171 R N -0.956 119.531 120.500 -0.021 0.000 2.753 171 R HA 0.342 4.682 4.340 0.001 0.000 0.272 171 R C -1.867 174.417 176.300 -0.027 0.000 1.034 171 R CA -0.696 55.390 56.100 -0.024 0.000 0.869 171 R CB 1.504 31.784 30.300 -0.032 0.000 1.264 171 R HN -0.208 nan 8.270 nan 0.000 0.481 172 I N 5.655 126.210 120.570 -0.025 0.000 2.328 172 I HA 0.347 4.517 4.170 0.001 0.000 0.287 172 I C 0.290 176.379 176.117 -0.046 0.000 1.012 172 I CA -0.468 60.816 61.300 -0.027 0.000 1.195 172 I CB 0.891 38.888 38.000 -0.005 0.000 1.350 172 I HN 0.521 nan 8.210 nan 0.000 0.464 173 I N 4.022 124.551 120.570 -0.069 0.000 2.797 173 I HA 0.580 4.751 4.170 0.001 0.000 0.307 173 I C -0.060 175.985 176.117 -0.121 0.000 1.033 173 I CA -0.908 60.334 61.300 -0.097 0.000 1.071 173 I CB 1.740 39.668 38.000 -0.120 0.000 1.255 173 I HN 0.260 nan 8.210 nan 0.000 0.445 174 N N 3.322 121.942 118.700 -0.133 0.000 2.513 174 N HA 0.068 4.809 4.740 0.001 0.000 0.268 174 N C 0.522 175.939 175.510 -0.155 0.000 1.180 174 N CA 0.015 52.973 53.050 -0.153 0.000 0.948 174 N CB 1.290 39.703 38.487 -0.123 0.000 1.083 174 N HN 0.716 nan 8.380 nan 0.000 0.455 175 E N 2.407 122.501 120.200 -0.177 0.000 2.049 175 E HA -0.180 4.170 4.350 0.001 0.000 0.198 175 E C -0.748 175.799 176.600 -0.087 0.000 1.007 175 E CA 1.329 57.646 56.400 -0.138 0.000 0.809 175 E CB -0.561 29.036 29.700 -0.173 0.000 0.749 175 E HN 0.588 nan 8.360 nan 0.000 0.450 176 P HA -0.141 nan 4.420 nan 0.000 0.217 176 P C 1.194 178.479 177.300 -0.026 0.000 1.150 176 P CA 1.476 64.560 63.100 -0.026 0.000 0.832 176 P CB -0.045 31.646 31.700 -0.015 0.000 0.787 177 T N 0.285 114.782 114.554 -0.095 0.000 2.746 177 T HA -0.066 4.285 4.350 0.001 0.000 0.267 177 T C 2.104 176.663 174.700 -0.236 0.000 1.039 177 T CA 1.663 63.624 62.100 -0.232 0.000 1.142 177 T CB -0.795 67.850 68.868 -0.372 0.000 0.866 177 T HN 0.094 nan 8.240 nan 0.000 0.444 178 A N 1.483 124.213 122.820 -0.149 0.000 1.902 178 A HA 0.130 4.451 4.320 0.001 0.000 0.217 178 A C 2.643 180.230 177.584 0.006 0.000 1.181 178 A CA 1.836 53.823 52.037 -0.084 0.000 0.623 178 A CB -1.082 17.883 19.000 -0.058 0.000 0.818 178 A HN 0.507 nan 8.150 nan 0.000 0.443 179 A N -0.171 122.672 122.820 0.037 0.000 1.902 179 A HA 0.162 4.482 4.320 0.001 0.000 0.217 179 A C 2.489 180.196 177.584 0.204 0.000 1.181 179 A CA 2.063 54.175 52.037 0.125 0.000 0.623 179 A CB -0.969 18.105 19.000 0.124 0.000 0.818 179 A HN 1.066 nan 8.150 nan 0.000 0.443 180 A N -0.290 122.627 122.820 0.161 0.000 1.969 180 A HA -0.023 4.297 4.320 0.001 0.000 0.218 180 A C 2.092 179.834 177.584 0.263 0.000 1.169 180 A CA 1.408 53.591 52.037 0.243 0.000 0.635 180 A CB -0.534 18.667 19.000 0.335 0.000 0.810 180 A HN 0.499 nan 8.150 nan 0.000 0.445 181 I N -0.372 120.287 120.570 0.149 0.000 2.315 181 I HA -0.233 3.938 4.170 0.001 0.000 0.248 181 I C 2.931 179.137 176.117 0.149 0.000 1.117 181 I CA 0.864 62.247 61.300 0.138 0.000 1.404 181 I CB -0.295 37.701 38.000 -0.006 0.000 1.071 181 I HN 0.353 nan 8.210 nan 0.000 0.419 182 A N 0.169 123.067 122.820 0.130 0.000 1.940 182 A HA -0.234 4.087 4.320 0.001 0.000 0.219 182 A C 1.790 179.285 177.584 -0.148 0.000 1.176 182 A CA 1.621 53.684 52.037 0.044 0.000 0.631 182 A CB -0.874 18.045 19.000 -0.135 0.000 0.814 182 A HN 0.509 nan 8.150 nan 0.000 0.446 183 Y N -0.419 119.885 120.300 0.007 0.000 2.470 183 Y HA 0.351 4.901 4.550 0.001 0.000 0.284 183 Y C 1.726 177.655 175.900 0.049 0.000 1.188 183 Y CA 0.079 58.180 58.100 0.002 0.000 1.269 183 Y CB -0.226 38.231 38.460 -0.006 0.000 1.094 183 Y HN 0.417 nan 8.280 nan 0.000 0.518 184 G N 0.861 109.770 108.800 0.183 0.000 2.296 184 G HA2 -0.326 3.634 3.960 0.001 0.000 0.282 184 G HA3 -0.326 3.634 3.960 0.001 0.000 0.282 184 G C 0.867 175.853 174.900 0.143 0.000 1.014 184 G CA 0.635 45.827 45.100 0.154 0.000 0.812 184 G HN 0.539 nan 8.290 nan 0.000 0.508 185 L N 0.099 121.427 121.223 0.175 0.000 2.633 185 L HA 0.069 4.409 4.340 0.001 0.000 0.235 185 L C 1.874 178.766 176.870 0.037 0.000 1.163 185 L CA 1.186 56.091 54.840 0.107 0.000 0.859 185 L CB -0.168 41.963 42.059 0.120 0.000 0.973 185 L HN 0.492 nan 8.230 nan 0.000 0.451 186 D N -1.315 119.135 120.400 0.082 0.000 2.398 186 D HA 0.005 4.646 4.640 0.001 0.000 0.210 186 D C 0.360 176.653 176.300 -0.011 0.000 1.094 186 D CA 0.034 54.015 54.000 -0.031 0.000 0.839 186 D CB 0.401 41.297 40.800 0.159 0.000 0.963 186 D HN 0.086 nan 8.370 nan 0.000 0.506 187 K N 1.119 121.534 120.400 0.025 0.000 2.530 187 K HA 0.466 4.786 4.320 0.001 0.000 0.230 187 K C -0.453 176.153 176.600 0.010 0.000 1.002 187 K CA -0.299 56.000 56.287 0.019 0.000 1.014 187 K CB 2.394 34.920 32.500 0.042 0.000 1.286 187 K HN 0.072 nan 8.250 nan 0.000 0.480 188 K N 0.123 120.515 120.400 -0.013 0.000 2.770 188 K HA 0.327 4.647 4.320 0.001 0.000 0.289 188 K C -1.082 175.500 176.600 -0.030 0.000 1.051 188 K CA -0.722 55.556 56.287 -0.015 0.000 0.814 188 K CB 1.195 33.686 32.500 -0.016 0.000 1.512 188 K HN 0.102 nan 8.250 nan 0.000 0.368 189 V N 0.014 119.911 119.914 -0.028 0.000 2.973 189 V HA 0.946 5.067 4.120 0.001 0.000 0.314 189 V C 0.667 176.730 176.094 -0.051 0.000 1.066 189 V CA 0.307 62.587 62.300 -0.034 0.000 1.021 189 V CB 0.379 32.189 31.823 -0.021 0.000 1.076 189 V HN 1.143 nan 8.190 nan 0.000 0.462 190 G N 0.372 109.140 108.800 -0.053 0.000 2.409 190 G HA2 0.500 4.461 3.960 0.001 0.000 0.421 190 G HA3 0.500 4.461 3.960 0.001 0.000 0.421 190 G C -0.485 174.367 174.900 -0.080 0.000 1.259 190 G CA 0.110 45.168 45.100 -0.069 0.000 1.011 190 G HN 1.761 nan 8.290 nan 0.000 0.497 191 A N -0.795 121.966 122.820 -0.099 0.000 2.468 191 A HA 0.839 5.159 4.320 0.001 0.000 0.277 191 A C 0.668 178.171 177.584 -0.134 0.000 1.203 191 A CA 0.741 52.722 52.037 -0.094 0.000 0.932 191 A CB 0.681 19.643 19.000 -0.064 0.000 1.438 191 A HN 1.638 nan 8.150 nan 0.000 0.468 192 E N 0.547 120.684 120.200 -0.104 0.000 2.868 192 E HA -0.019 4.332 4.350 0.001 0.000 0.246 192 E C -0.053 176.451 176.600 -0.160 0.000 0.962 192 E CA 0.328 56.662 56.400 -0.109 0.000 0.955 192 E CB 0.122 29.787 29.700 -0.058 0.000 0.903 192 E HN 0.561 nan 8.360 nan 0.000 0.524 193 R N 3.303 123.675 120.500 -0.212 0.000 2.873 193 R HA 0.479 4.819 4.340 0.001 0.000 0.264 193 R C -0.882 175.407 176.300 -0.018 0.000 1.026 193 R CA -0.894 55.008 56.100 -0.329 0.000 1.002 193 R CB 0.868 30.855 30.300 -0.523 0.000 1.174 193 R HN 0.382 nan 8.270 nan 0.000 0.488 194 N N -0.391 118.481 118.700 0.287 0.000 2.404 194 N HA 0.558 5.298 4.740 0.001 0.000 0.297 194 N C -1.495 174.091 175.510 0.128 0.000 1.163 194 N CA -0.854 52.309 53.050 0.187 0.000 0.864 194 N CB 2.509 41.105 38.487 0.182 0.000 1.247 194 N HN 0.270 nan 8.380 nan 0.000 0.510 195 V N 1.212 121.169 119.914 0.072 0.000 2.808 195 V HA 0.397 4.518 4.120 0.001 0.000 0.308 195 V C -1.041 175.074 176.094 0.036 0.000 1.099 195 V CA -0.761 61.563 62.300 0.041 0.000 0.920 195 V CB 1.972 33.829 31.823 0.056 0.000 1.014 195 V HN 0.503 nan 8.190 nan 0.000 0.425 196 L N 5.335 126.555 121.223 -0.005 0.000 2.325 196 L HA 0.658 4.999 4.340 0.001 0.000 0.281 196 L C -1.110 175.785 176.870 0.042 0.000 1.004 196 L CA -0.426 54.432 54.840 0.029 0.000 0.823 196 L CB 1.092 43.162 42.059 0.018 0.000 1.236 196 L HN 0.492 nan 8.230 nan 0.000 0.415 197 I N 5.211 125.827 120.570 0.077 0.000 2.321 197 I HA 0.234 4.404 4.170 0.001 0.000 0.291 197 I C -0.698 175.516 176.117 0.161 0.000 0.998 197 I CA -0.232 61.125 61.300 0.094 0.000 1.227 197 I CB 1.106 39.143 38.000 0.062 0.000 1.368 197 I HN 0.528 nan 8.210 nan 0.000 0.466 198 F N 6.231 126.211 119.950 0.051 0.000 2.325 198 F HA 0.361 4.888 4.527 0.001 0.000 0.369 198 F C -0.168 175.734 175.800 0.169 0.000 1.095 198 F CA -0.512 57.567 58.000 0.133 0.000 1.082 198 F CB 0.599 39.692 39.000 0.155 0.000 1.289 198 F HN 0.380 nan 8.300 nan 0.000 0.462 199 D N 6.763 127.200 120.400 0.061 0.000 2.460 199 D HA 0.233 4.874 4.640 0.001 0.000 0.232 199 D C -1.653 174.763 176.300 0.193 0.000 1.079 199 D CA -0.299 53.773 54.000 0.119 0.000 0.864 199 D CB 1.213 42.038 40.800 0.042 0.000 1.048 199 D HN 0.497 nan 8.370 nan 0.000 0.523 200 L N 4.595 125.966 121.223 0.246 0.000 2.324 200 L HA 0.678 5.018 4.340 0.001 0.000 0.274 200 L C 0.336 177.331 176.870 0.210 0.000 1.012 200 L CA -0.288 54.698 54.840 0.243 0.000 0.859 200 L CB 1.259 43.416 42.059 0.163 0.000 1.224 200 L HN 0.381 nan 8.230 nan 0.000 0.429 201 G N 2.188 111.095 108.800 0.179 0.000 2.695 201 G HA2 0.406 4.366 3.960 0.001 0.000 0.213 201 G HA3 0.406 4.366 3.960 0.001 0.000 0.213 201 G C 0.724 175.715 174.900 0.151 0.000 1.406 201 G CA -0.084 45.125 45.100 0.181 0.000 1.049 201 G HN 0.678 nan 8.290 nan 0.000 0.573 202 G N -1.339 107.558 108.800 0.162 0.000 2.448 202 G HA2 0.302 4.263 3.960 0.001 0.000 0.218 202 G HA3 0.302 4.263 3.960 0.001 0.000 0.218 202 G C 1.060 175.989 174.900 0.050 0.000 1.135 202 G CA 1.452 46.620 45.100 0.114 0.000 0.784 202 G HN 1.249 nan 8.290 nan 0.000 0.543 203 G N -1.609 107.229 108.800 0.063 0.000 3.873 203 G HA2 0.384 4.345 3.960 0.001 0.000 0.232 203 G HA3 0.384 4.345 3.960 0.001 0.000 0.232 203 G C -0.121 174.796 174.900 0.029 0.000 1.097 203 G CA 0.300 45.424 45.100 0.039 0.000 0.889 203 G HN 0.242 nan 8.290 nan 0.000 0.532 204 T N 0.639 115.226 114.554 0.055 0.000 2.893 204 T HA 0.571 4.922 4.350 0.001 0.000 0.293 204 T C -2.042 172.751 174.700 0.154 0.000 1.027 204 T CA -0.457 61.681 62.100 0.065 0.000 0.988 204 T CB 2.426 71.322 68.868 0.046 0.000 1.043 204 T HN 0.095 nan 8.240 nan 0.000 0.461 205 F N 2.936 122.854 119.950 -0.055 0.000 2.539 205 F HA 0.570 5.097 4.527 0.001 0.000 0.328 205 F C -1.458 174.282 175.800 -0.100 0.000 1.148 205 F CA -1.346 56.597 58.000 -0.095 0.000 0.940 205 F CB 1.158 40.097 39.000 -0.102 0.000 1.194 205 F HN 0.396 nan 8.300 nan 0.000 0.438 206 D N 5.324 125.471 120.400 -0.421 0.000 2.646 206 D HA 0.503 5.144 4.640 0.001 0.000 0.245 206 D C -1.148 174.796 176.300 -0.593 0.000 1.099 206 D CA -0.218 53.505 54.000 -0.463 0.000 0.849 206 D CB 3.045 43.773 40.800 -0.120 0.000 1.448 206 D HN 0.250 nan 8.370 nan 0.000 0.489 207 V N 1.515 121.108 119.914 -0.536 0.000 2.448 207 V HA 0.519 4.639 4.120 0.001 0.000 0.295 207 V C -0.243 175.775 176.094 -0.126 0.000 1.025 207 V CA -0.385 61.719 62.300 -0.328 0.000 0.859 207 V CB 1.789 33.418 31.823 -0.324 0.000 0.988 207 V HN 0.518 nan 8.190 nan 0.000 0.431 208 S N 5.336 121.014 115.700 -0.036 0.000 2.536 208 S HA 0.704 5.174 4.470 0.001 0.000 0.287 208 S C -0.715 173.912 174.600 0.044 0.000 1.101 208 S CA -0.507 57.697 58.200 0.006 0.000 0.950 208 S CB 1.842 65.046 63.200 0.006 0.000 1.056 208 S HN 0.529 nan 8.310 nan 0.000 0.481 209 I N 3.308 123.910 120.570 0.054 0.000 2.362 209 I HA 0.437 4.608 4.170 0.001 0.000 0.289 209 I C -0.921 175.240 176.117 0.074 0.000 0.994 209 I CA -0.537 60.805 61.300 0.070 0.000 1.158 209 I CB 1.098 39.144 38.000 0.077 0.000 1.315 209 I HN 0.333 nan 8.210 nan 0.000 0.451 210 L N 5.246 126.520 121.223 0.085 0.000 2.333 210 L HA 0.651 4.991 4.340 0.001 0.000 0.269 210 L C -0.350 176.566 176.870 0.077 0.000 1.010 210 L CA -0.639 54.264 54.840 0.105 0.000 0.818 210 L CB 2.264 44.426 42.059 0.173 0.000 1.306 210 L HN 0.441 nan 8.230 nan 0.000 0.430 211 T N 2.546 117.134 114.554 0.056 0.000 2.812 211 T HA 0.621 4.972 4.350 0.001 0.000 0.282 211 T C -0.398 174.257 174.700 -0.075 0.000 0.990 211 T CA -0.275 61.829 62.100 0.006 0.000 0.960 211 T CB 1.300 70.178 68.868 0.017 0.000 0.948 211 T HN 0.267 nan 8.240 nan 0.000 0.438 212 I N 3.249 123.718 120.570 -0.168 0.000 2.378 212 I HA 0.460 4.631 4.170 0.001 0.000 0.291 212 I C -0.406 175.567 176.117 -0.240 0.000 0.992 212 I CA -0.842 60.247 61.300 -0.352 0.000 1.154 212 I CB 1.695 39.376 38.000 -0.532 0.000 1.315 212 I HN 0.537 nan 8.210 nan 0.000 0.448 213 E N 4.223 124.298 120.200 -0.209 0.000 2.218 213 E HA 0.250 4.601 4.350 0.001 0.000 0.263 213 E C -0.766 175.757 176.600 -0.127 0.000 0.879 213 E CA -0.636 55.683 56.400 -0.136 0.000 0.762 213 E CB 1.324 30.974 29.700 -0.083 0.000 1.166 213 E HN 0.533 nan 8.360 nan 0.000 0.415 214 D N 3.051 123.385 120.400 -0.111 0.000 2.692 214 D HA -0.234 4.406 4.640 0.001 0.000 0.233 214 D C 0.882 177.132 176.300 -0.083 0.000 1.172 214 D CA 1.956 55.907 54.000 -0.081 0.000 0.636 214 D CB -1.062 39.707 40.800 -0.052 0.000 1.028 214 D HN 0.908 nan 8.370 nan 0.000 0.419 215 G N -0.978 107.742 108.800 -0.135 0.000 2.184 215 G HA2 -0.272 3.689 3.960 0.001 0.000 0.264 215 G HA3 -0.272 3.689 3.960 0.001 0.000 0.264 215 G C 0.324 175.166 174.900 -0.096 0.000 0.975 215 G CA 0.333 45.365 45.100 -0.113 0.000 0.642 215 G HN 0.541 nan 8.290 nan 0.000 0.536 216 I N 0.741 121.228 120.570 -0.140 0.000 2.377 216 I HA 0.587 4.757 4.170 0.001 0.000 0.293 216 I C 0.021 176.067 176.117 -0.118 0.000 0.987 216 I CA -1.518 59.768 61.300 -0.024 0.000 1.185 216 I CB 0.809 38.808 38.000 -0.001 0.000 1.341 216 I HN -0.072 nan 8.210 nan 0.000 0.455 217 F N 3.840 123.791 119.950 0.001 0.000 2.399 217 F HA 0.494 5.022 4.527 0.001 0.000 0.334 217 F C 0.587 176.391 175.800 0.006 0.000 1.097 217 F CA -0.596 57.407 58.000 0.004 0.000 1.076 217 F CB 1.206 40.209 39.000 0.004 0.000 1.162 217 F HN 0.436 nan 8.300 nan 0.000 0.495 218 E N 1.782 122.092 120.200 0.183 0.000 2.278 218 E HA 0.464 4.815 4.350 0.001 0.000 0.272 218 E C -1.877 174.786 176.600 0.105 0.000 0.890 218 E CA -0.652 55.816 56.400 0.114 0.000 0.770 218 E CB 1.891 31.629 29.700 0.065 0.000 1.212 218 E HN 0.402 nan 8.360 nan 0.000 0.415 219 V N 5.767 125.734 119.914 0.088 0.000 2.508 219 V HA 0.085 4.205 4.120 0.001 0.000 0.281 219 V C 1.068 177.199 176.094 0.061 0.000 1.041 219 V CA -0.080 62.264 62.300 0.073 0.000 1.016 219 V CB 1.093 32.950 31.823 0.056 0.000 0.984 219 V HN 0.710 nan 8.190 nan 0.000 0.478 220 K N 2.486 122.922 120.400 0.060 0.000 2.276 220 K HA 0.199 4.519 4.320 0.001 0.000 0.198 220 K C 0.643 177.273 176.600 0.049 0.000 1.052 220 K CA 0.795 57.113 56.287 0.053 0.000 0.984 220 K CB 0.691 33.225 32.500 0.056 0.000 0.836 220 K HN 0.865 nan 8.250 nan 0.000 0.490 221 S N -0.559 115.171 115.700 0.050 0.000 2.595 221 S HA 0.396 4.867 4.470 0.001 0.000 0.270 221 S C -0.755 173.867 174.600 0.037 0.000 1.145 221 S CA -0.832 57.393 58.200 0.042 0.000 0.825 221 S CB 1.867 65.091 63.200 0.040 0.000 1.107 221 S HN 0.099 nan 8.310 nan 0.000 0.461 222 T N -1.411 113.160 114.554 0.028 0.000 2.900 222 T HA 0.962 5.312 4.350 0.001 0.000 0.303 222 T C -0.353 174.329 174.700 -0.031 0.000 1.142 222 T CA -0.290 61.818 62.100 0.014 0.000 1.007 222 T CB 1.147 70.061 68.868 0.078 0.000 1.156 222 T HN 2.221 nan 8.240 nan 0.000 0.490 223 A N 0.194 122.958 122.820 -0.094 0.000 2.536 223 A HA 1.063 5.383 4.320 0.001 0.000 0.293 223 A C 0.060 177.483 177.584 -0.269 0.000 1.119 223 A CA -0.191 51.761 52.037 -0.141 0.000 0.654 223 A CB 0.919 19.857 19.000 -0.103 0.000 1.291 223 A HN 2.478 nan 8.150 nan 0.000 0.439 224 G N -0.767 107.870 108.800 -0.271 0.000 2.320 224 G HA2 0.479 4.439 3.960 0.001 0.000 0.274 224 G HA3 0.479 4.439 3.960 0.001 0.000 0.274 224 G C -2.296 172.524 174.900 -0.134 0.000 1.324 224 G CA 0.216 45.076 45.100 -0.401 0.000 0.957 224 G HN 1.306 nan 8.290 nan 0.000 0.481 225 D N -0.316 120.073 120.400 -0.019 0.000 2.602 225 D HA 0.502 5.142 4.640 0.001 0.000 0.245 225 D C 1.568 177.884 176.300 0.025 0.000 1.325 225 D CA 0.392 54.429 54.000 0.062 0.000 0.952 225 D CB 1.286 42.191 40.800 0.174 0.000 1.317 225 D HN 0.649 nan 8.370 nan 0.000 0.577 226 T N 0.619 115.127 114.554 -0.076 0.000 3.025 226 T HA -0.112 4.238 4.350 0.001 0.000 0.270 226 T C 0.772 175.227 174.700 -0.409 0.000 1.126 226 T CA 1.073 63.043 62.100 -0.217 0.000 1.105 226 T CB -0.299 68.385 68.868 -0.307 0.000 0.884 226 T HN 0.444 nan 8.240 nan 0.000 0.522 227 H N -0.393 118.678 119.070 0.002 0.000 2.475 227 H HA 0.568 5.124 4.556 0.001 0.000 0.276 227 H C -0.709 174.606 175.328 -0.021 0.000 1.126 227 H CA -0.698 55.339 56.048 -0.018 0.000 1.023 227 H CB 0.414 30.133 29.762 -0.071 0.000 1.669 227 H HN 0.185 nan 8.280 nan 0.000 0.573 228 L N 1.072 122.331 121.223 0.059 0.000 2.319 228 L HA 0.738 5.079 4.340 0.001 0.000 0.281 228 L C 0.121 176.958 176.870 -0.055 0.000 1.005 228 L CA -0.139 54.702 54.840 0.001 0.000 0.828 228 L CB 0.956 43.054 42.059 0.065 0.000 1.227 228 L HN 0.240 nan 8.230 nan 0.000 0.415 229 G N 2.043 110.710 108.800 -0.222 0.000 2.682 229 G HA2 0.424 4.385 3.960 0.001 0.000 0.303 229 G HA3 0.424 4.385 3.960 0.001 0.000 0.303 229 G C 0.340 174.906 174.900 -0.557 0.000 1.341 229 G CA -0.161 44.801 45.100 -0.230 0.000 0.784 229 G HN 0.737 nan 8.290 nan 0.000 0.497 230 G N -0.540 108.119 108.800 -0.236 0.000 2.450 230 G HA2 -0.119 3.842 3.960 0.001 0.000 0.220 230 G HA3 -0.119 3.842 3.960 0.001 0.000 0.220 230 G C 1.216 176.033 174.900 -0.139 0.000 1.130 230 G CA 1.569 46.602 45.100 -0.112 0.000 0.760 230 G HN 0.660 nan 8.290 nan 0.000 0.557 231 E N 0.500 120.629 120.200 -0.118 0.000 2.153 231 E HA -0.091 4.259 4.350 0.001 0.000 0.194 231 E C 1.913 178.460 176.600 -0.088 0.000 0.988 231 E CA 0.990 57.362 56.400 -0.047 0.000 0.811 231 E CB 0.004 29.698 29.700 -0.010 0.000 0.746 231 E HN 0.438 nan 8.360 nan 0.000 0.466 232 D N 0.158 120.402 120.400 -0.259 0.000 2.149 232 D HA -0.114 4.527 4.640 0.001 0.000 0.201 232 D C 1.620 177.864 176.300 -0.093 0.000 0.972 232 D CA 0.846 54.717 54.000 -0.214 0.000 0.835 232 D CB -0.068 40.553 40.800 -0.298 0.000 0.966 232 D HN 0.190 nan 8.370 nan 0.000 0.476 233 F N 1.926 121.912 119.950 0.060 0.000 2.234 233 F HA -0.060 4.468 4.527 0.001 0.000 0.299 233 F C 2.115 177.997 175.800 0.137 0.000 1.087 233 F CA 0.392 58.422 58.000 0.050 0.000 1.340 233 F CB -0.688 38.427 39.000 0.193 0.000 1.031 233 F HN -0.144 nan 8.300 nan 0.000 0.500 234 D N -0.000 120.565 120.400 0.275 0.000 2.149 234 D HA -0.125 4.516 4.640 0.001 0.000 0.201 234 D C 1.867 178.261 176.300 0.156 0.000 0.972 234 D CA 0.857 54.992 54.000 0.226 0.000 0.835 234 D CB -0.431 40.464 40.800 0.158 0.000 0.966 234 D HN 0.204 nan 8.370 nan 0.000 0.476 235 N N 1.079 119.836 118.700 0.094 0.000 2.120 235 N HA -0.108 4.632 4.740 0.001 0.000 0.188 235 N C 1.807 177.353 175.510 0.060 0.000 1.024 235 N CA 0.646 53.734 53.050 0.063 0.000 0.852 235 N CB -0.129 38.375 38.487 0.029 0.000 1.003 235 N HN 0.117 nan 8.380 nan 0.000 0.424 236 R N 0.753 121.284 120.500 0.052 0.000 2.091 236 R HA -0.039 4.302 4.340 0.001 0.000 0.238 236 R C 2.173 178.487 176.300 0.022 0.000 1.136 236 R CA 0.764 56.869 56.100 0.008 0.000 0.959 236 R CB -0.749 29.519 30.300 -0.053 0.000 0.856 236 R HN 0.382 nan 8.270 nan 0.000 0.437 237 M N 0.108 119.762 119.600 0.091 0.000 2.099 237 M HA -0.139 4.342 4.480 0.001 0.000 0.262 237 M C 2.143 178.511 176.300 0.113 0.000 1.067 237 M CA 1.314 56.665 55.300 0.086 0.000 1.124 237 M CB 0.011 32.768 32.600 0.263 0.000 1.353 237 M HN -0.111 nan 8.290 nan 0.000 0.410 238 V N 1.313 121.331 119.914 0.173 0.000 2.231 238 V HA -0.381 3.740 4.120 0.001 0.000 0.248 238 V C 1.672 177.826 176.094 0.101 0.000 1.054 238 V CA 2.545 64.945 62.300 0.167 0.000 1.015 238 V CB -1.229 30.653 31.823 0.099 0.000 0.638 238 V HN 0.585 nan 8.190 nan 0.000 0.444 239 N N -0.894 117.842 118.700 0.059 0.000 2.137 239 N HA -0.277 4.463 4.740 0.001 0.000 0.190 239 N C 1.889 177.423 175.510 0.040 0.000 1.017 239 N CA 1.489 54.560 53.050 0.035 0.000 0.859 239 N CB -0.307 38.194 38.487 0.023 0.000 1.002 239 N HN 0.650 nan 8.380 nan 0.000 0.428 240 H N 0.286 119.296 119.070 -0.099 0.000 2.319 240 H HA -0.095 4.462 4.556 0.001 0.000 0.299 240 H C 1.401 176.656 175.328 -0.123 0.000 1.092 240 H CA 1.693 57.629 56.048 -0.186 0.000 1.302 240 H CB -0.236 29.294 29.762 -0.385 0.000 1.373 240 H HN 0.152 nan 8.280 nan 0.000 0.497 241 F N -0.275 119.683 119.950 0.013 0.000 2.456 241 F HA 0.040 4.567 4.527 0.001 0.000 0.298 241 F C 2.398 178.162 175.800 -0.059 0.000 1.104 241 F CA 0.481 58.477 58.000 -0.006 0.000 1.435 241 F CB -0.374 38.692 39.000 0.109 0.000 1.078 241 F HN 0.215 nan 8.300 nan 0.000 0.546 242 I N -0.428 120.188 120.570 0.076 0.000 2.252 242 I HA -0.259 3.911 4.170 0.001 0.000 0.245 242 I C 2.545 178.701 176.117 0.064 0.000 1.102 242 I CA 1.181 62.485 61.300 0.007 0.000 1.385 242 I CB -0.563 37.417 38.000 -0.033 0.000 1.064 242 I HN 0.081 nan 8.210 nan 0.000 0.414 243 A N -0.090 122.749 122.820 0.031 0.000 1.968 243 A HA -0.174 4.146 4.320 0.001 0.000 0.217 243 A C 2.255 179.861 177.584 0.036 0.000 1.169 243 A CA 1.192 53.242 52.037 0.022 0.000 0.638 243 A CB -0.421 18.577 19.000 -0.004 0.000 0.812 243 A HN 0.359 nan 8.150 nan 0.000 0.446 244 E N -1.223 118.996 120.200 0.032 0.000 2.051 244 E HA -0.180 4.170 4.350 0.001 0.000 0.192 244 E C 1.732 178.449 176.600 0.194 0.000 0.991 244 E CA 1.154 57.607 56.400 0.089 0.000 0.799 244 E CB -0.242 29.563 29.700 0.175 0.000 0.748 244 E HN 0.635 nan 8.360 nan 0.000 0.449 245 F N 1.969 122.001 119.950 0.135 0.000 2.126 245 F HA -0.205 4.323 4.527 0.001 0.000 0.299 245 F C 2.150 178.009 175.800 0.098 0.000 1.096 245 F CA 1.546 59.648 58.000 0.169 0.000 1.255 245 F CB 0.053 39.088 39.000 0.057 0.000 0.997 245 F HN -0.127 nan 8.300 nan 0.000 0.479 246 K N -0.402 120.100 120.400 0.170 0.000 2.063 246 K HA -0.239 4.082 4.320 0.001 0.000 0.208 246 K C 2.336 178.929 176.600 -0.012 0.000 1.048 246 K CA 1.675 58.005 56.287 0.072 0.000 0.928 246 K CB -0.317 32.220 32.500 0.061 0.000 0.713 246 K HN 0.221 nan 8.250 nan 0.000 0.442 247 R N 1.498 121.984 120.500 -0.023 0.000 2.075 247 R HA -0.105 4.236 4.340 0.001 0.000 0.232 247 R C 1.796 178.018 176.300 -0.130 0.000 1.126 247 R CA 1.556 57.624 56.100 -0.053 0.000 0.963 247 R CB 0.133 30.415 30.300 -0.031 0.000 0.858 247 R HN 0.086 nan 8.270 nan 0.000 0.435 248 K N -1.351 118.907 120.400 -0.237 0.000 2.186 248 K HA -0.033 4.288 4.320 0.001 0.000 0.202 248 K C 1.052 177.244 176.600 -0.681 0.000 1.052 248 K CA 0.795 56.802 56.287 -0.466 0.000 0.965 248 K CB 0.214 32.355 32.500 -0.598 0.000 0.746 248 K HN 0.352 nan 8.250 nan 0.000 0.457 249 H N -0.030 118.864 119.070 -0.293 0.000 3.058 249 H HA 0.215 4.772 4.556 0.001 0.000 0.266 249 H C -0.178 175.055 175.328 -0.158 0.000 1.135 249 H CA -0.041 55.822 56.048 -0.308 0.000 1.174 249 H CB 0.950 30.313 29.762 -0.665 0.000 1.581 249 H HN -0.013 nan 8.280 nan 0.000 0.553 250 K N 0.474 120.856 120.400 -0.030 0.000 3.130 250 K HA -0.194 4.127 4.320 0.001 0.000 0.282 250 K C -0.242 176.405 176.600 0.077 0.000 1.145 250 K CA 0.645 56.946 56.287 0.022 0.000 0.831 250 K CB -1.522 30.995 32.500 0.027 0.000 1.226 250 K HN 0.239 nan 8.250 nan 0.000 0.478 251 K N 0.980 121.451 120.400 0.119 0.000 2.316 251 K HA 0.330 4.651 4.320 0.001 0.000 0.251 251 K C -1.026 175.685 176.600 0.184 0.000 0.934 251 K CA -0.736 55.679 56.287 0.214 0.000 0.802 251 K CB 1.669 34.418 32.500 0.415 0.000 1.171 251 K HN 0.053 nan 8.250 nan 0.000 0.426 252 D N 2.466 122.890 120.400 0.041 0.000 2.349 252 D HA 0.188 4.828 4.640 0.001 0.000 0.232 252 D C 0.608 176.710 176.300 -0.329 0.000 1.071 252 D CA -0.529 53.433 54.000 -0.064 0.000 0.832 252 D CB 0.653 41.435 40.800 -0.030 0.000 1.086 252 D HN 0.576 nan 8.370 nan 0.000 0.504 253 I N 1.140 121.447 120.570 -0.438 0.000 3.860 253 I HA 0.070 4.241 4.170 0.001 0.000 0.319 253 I C 1.518 177.432 176.117 -0.338 0.000 1.279 253 I CA -0.042 60.844 61.300 -0.690 0.000 1.220 253 I CB -0.069 37.484 38.000 -0.745 0.000 1.027 253 I HN 0.258 nan 8.210 nan 0.000 0.428 254 S N 2.708 118.285 115.700 -0.205 0.000 2.423 254 S HA -0.260 4.210 4.470 0.001 0.000 0.238 254 S C 1.409 175.961 174.600 -0.079 0.000 1.028 254 S CA 1.867 59.998 58.200 -0.115 0.000 1.000 254 S CB -0.780 62.377 63.200 -0.071 0.000 0.797 254 S HN 0.788 nan 8.310 nan 0.000 0.487 255 E N 1.136 121.291 120.200 -0.075 0.000 2.419 255 E HA 0.276 4.627 4.350 0.001 0.000 0.190 255 E C 0.082 176.684 176.600 0.004 0.000 1.040 255 E CA -0.332 56.055 56.400 -0.023 0.000 0.900 255 E CB -0.481 29.218 29.700 -0.000 0.000 1.054 255 E HN 0.488 nan 8.360 nan 0.000 0.462 256 N N 1.605 120.293 118.700 -0.019 0.000 2.707 256 N HA 0.115 4.855 4.740 0.001 0.000 0.235 256 N C 0.080 175.596 175.510 0.009 0.000 1.028 256 N CA -0.158 52.916 53.050 0.041 0.000 0.906 256 N CB 0.661 39.226 38.487 0.131 0.000 1.131 256 N HN -0.176 nan 8.380 nan 0.000 0.509 257 K N 1.760 122.170 120.400 0.018 0.000 2.049 257 K HA -0.220 4.100 4.320 0.001 0.000 0.219 257 K C 1.711 178.315 176.600 0.006 0.000 1.056 257 K CA 1.693 57.988 56.287 0.013 0.000 0.946 257 K CB -0.143 32.373 32.500 0.026 0.000 0.723 257 K HN 0.362 nan 8.250 nan 0.000 0.453 258 R N 0.458 120.967 120.500 0.015 0.000 2.091 258 R HA -0.056 4.284 4.340 0.001 0.000 0.238 258 R C 1.980 178.273 176.300 -0.011 0.000 1.136 258 R CA 1.939 58.043 56.100 0.008 0.000 0.959 258 R CB -0.893 29.417 30.300 0.016 0.000 0.856 258 R HN 0.274 nan 8.270 nan 0.000 0.437 259 A N -0.480 122.333 122.820 -0.013 0.000 1.877 259 A HA -0.089 4.231 4.320 0.001 0.000 0.216 259 A C 2.366 179.882 177.584 -0.115 0.000 1.186 259 A CA 1.742 53.739 52.037 -0.067 0.000 0.620 259 A CB -0.812 18.147 19.000 -0.067 0.000 0.822 259 A HN 0.173 nan 8.150 nan 0.000 0.443 260 V N 0.032 119.889 119.914 -0.096 0.000 2.332 260 V HA -0.258 3.862 4.120 0.001 0.000 0.248 260 V C 2.711 178.774 176.094 -0.050 0.000 1.055 260 V CA 2.450 64.700 62.300 -0.085 0.000 1.038 260 V CB -0.810 30.980 31.823 -0.055 0.000 0.651 260 V HN 0.596 nan 8.190 nan 0.000 0.450 261 R N 0.369 120.851 120.500 -0.031 0.000 2.075 261 R HA -0.083 4.258 4.340 0.001 0.000 0.232 261 R C 2.376 178.664 176.300 -0.021 0.000 1.126 261 R CA 1.572 57.663 56.100 -0.016 0.000 0.963 261 R CB -0.456 29.840 30.300 -0.006 0.000 0.858 261 R HN 0.470 nan 8.270 nan 0.000 0.435 262 R N -0.398 120.082 120.500 -0.034 0.000 2.092 262 R HA -0.096 4.245 4.340 0.001 0.000 0.231 262 R C 2.103 178.380 176.300 -0.039 0.000 1.119 262 R CA 1.323 57.404 56.100 -0.032 0.000 0.970 262 R CB -0.597 29.681 30.300 -0.036 0.000 0.864 262 R HN 0.153 nan 8.270 nan 0.000 0.440 263 L N 1.397 122.575 121.223 -0.075 0.000 2.017 263 L HA -0.153 4.187 4.340 0.001 0.000 0.208 263 L C 2.404 179.276 176.870 0.004 0.000 1.073 263 L CA 1.741 56.532 54.840 -0.082 0.000 0.745 263 L CB -0.520 41.439 42.059 -0.167 0.000 0.894 263 L HN 0.016 nan 8.230 nan 0.000 0.432 264 R N -1.220 119.287 120.500 0.010 0.000 2.091 264 R HA -0.178 4.162 4.340 0.001 0.000 0.238 264 R C 2.011 178.337 176.300 0.043 0.000 1.136 264 R CA 2.132 58.259 56.100 0.045 0.000 0.959 264 R CB -0.487 29.831 30.300 0.030 0.000 0.856 264 R HN 0.436 nan 8.270 nan 0.000 0.437 265 T N 0.512 115.076 114.554 0.017 0.000 2.788 265 T HA -0.116 4.235 4.350 0.001 0.000 0.268 265 T C 1.772 176.481 174.700 0.017 0.000 1.044 265 T CA 1.357 63.463 62.100 0.011 0.000 1.139 265 T CB -0.255 68.611 68.868 -0.005 0.000 0.867 265 T HN 0.483 nan 8.240 nan 0.000 0.454 266 A N 0.448 123.278 122.820 0.016 0.000 1.930 266 A HA -0.097 4.224 4.320 0.001 0.000 0.217 266 A C 2.658 180.267 177.584 0.042 0.000 1.175 266 A CA 1.320 53.364 52.037 0.012 0.000 0.627 266 A CB -1.197 17.804 19.000 0.001 0.000 0.815 266 A HN 0.633 nan 8.150 nan 0.000 0.443 267 C N -0.364 118.995 119.300 0.099 0.000 2.435 267 C HA -0.059 4.401 4.460 0.001 0.000 0.279 267 C C 2.575 177.635 174.990 0.117 0.000 1.321 267 C CA 1.012 60.135 59.018 0.175 0.000 1.752 267 C CB -1.264 26.631 27.740 0.258 0.000 1.959 267 C HN 0.687 nan 8.230 nan 0.000 0.500 268 E N 0.518 120.768 120.200 0.083 0.000 2.077 268 E HA -0.178 4.172 4.350 0.001 0.000 0.193 268 E C 2.369 178.986 176.600 0.027 0.000 0.989 268 E CA 0.922 57.361 56.400 0.065 0.000 0.800 268 E CB -0.203 29.525 29.700 0.047 0.000 0.746 268 E HN 0.586 nan 8.360 nan 0.000 0.452 269 R N 0.504 121.010 120.500 0.011 0.000 2.066 269 R HA -0.071 4.270 4.340 0.001 0.000 0.232 269 R C 2.442 178.724 176.300 -0.031 0.000 1.131 269 R CA 1.088 57.180 56.100 -0.012 0.000 0.955 269 R CB -0.312 29.977 30.300 -0.018 0.000 0.851 269 R HN 0.121 nan 8.270 nan 0.000 0.432 270 A N 1.538 124.344 122.820 -0.023 0.000 1.908 270 A HA -0.244 4.076 4.320 0.001 0.000 0.218 270 A C 2.062 179.560 177.584 -0.143 0.000 1.181 270 A CA 1.675 53.682 52.037 -0.050 0.000 0.627 270 A CB -0.438 18.573 19.000 0.019 0.000 0.818 270 A HN 0.257 nan 8.150 nan 0.000 0.445 271 K N -0.912 119.395 120.400 -0.156 0.000 2.032 271 K HA -0.229 4.092 4.320 0.001 0.000 0.209 271 K C 2.253 178.736 176.600 -0.196 0.000 1.048 271 K CA 1.651 57.749 56.287 -0.315 0.000 0.927 271 K CB -0.134 32.316 32.500 -0.083 0.000 0.712 271 K HN 0.256 nan 8.250 nan 0.000 0.441 272 R N 0.174 120.625 120.500 -0.081 0.000 2.083 272 R HA -0.063 4.278 4.340 0.001 0.000 0.237 272 R C 2.332 178.593 176.300 -0.066 0.000 1.137 272 R CA 2.073 58.144 56.100 -0.049 0.000 0.951 272 R CB -0.996 29.288 30.300 -0.026 0.000 0.851 272 R HN 0.267 nan 8.270 nan 0.000 0.434 273 T N 0.993 115.502 114.554 -0.076 0.000 2.746 273 T HA -0.076 4.275 4.350 0.001 0.000 0.267 273 T C 1.577 176.228 174.700 -0.081 0.000 1.039 273 T CA 1.113 63.173 62.100 -0.066 0.000 1.142 273 T CB -0.170 68.662 68.868 -0.060 0.000 0.866 273 T HN 0.126 nan 8.240 nan 0.000 0.444 274 L N 0.960 122.098 121.223 -0.141 0.000 2.549 274 L HA 0.012 4.352 4.340 0.001 0.000 0.229 274 L C 2.431 179.247 176.870 -0.091 0.000 1.158 274 L CA 0.444 55.195 54.840 -0.148 0.000 0.842 274 L CB -0.359 41.505 42.059 -0.323 0.000 0.952 274 L HN 0.203 nan 8.230 nan 0.000 0.452 275 S N -0.922 114.733 115.700 -0.075 0.000 2.496 275 S HA -0.047 4.424 4.470 0.001 0.000 0.224 275 S C 1.767 176.353 174.600 -0.023 0.000 0.996 275 S CA 1.113 59.292 58.200 -0.034 0.000 0.927 275 S CB 0.144 63.331 63.200 -0.022 0.000 0.774 275 S HN 0.606 nan 8.310 nan 0.000 0.524 276 S N -0.956 114.728 115.700 -0.026 0.000 2.733 276 S HA 0.392 4.863 4.470 0.001 0.000 0.247 276 S C 0.231 174.822 174.600 -0.015 0.000 1.043 276 S CA -0.528 57.662 58.200 -0.017 0.000 1.066 276 S CB 0.673 63.864 63.200 -0.015 0.000 1.045 276 S HN 0.080 nan 8.310 nan 0.000 0.586 277 S N 1.602 117.290 115.700 -0.020 0.000 2.549 277 S HA 0.487 4.958 4.470 0.001 0.000 0.280 277 S C 0.631 175.226 174.600 -0.009 0.000 1.109 277 S CA -0.364 57.828 58.200 -0.013 0.000 0.905 277 S CB 1.898 65.088 63.200 -0.017 0.000 1.081 277 S HN 0.444 nan 8.310 nan 0.000 0.477 278 T N -0.963 113.594 114.554 0.004 0.000 3.148 278 T HA 0.161 4.511 4.350 0.001 0.000 0.253 278 T C 0.332 175.044 174.700 0.020 0.000 1.134 278 T CA 0.343 62.453 62.100 0.016 0.000 1.051 278 T CB -0.150 68.731 68.868 0.020 0.000 0.959 278 T HN 0.585 nan 8.240 nan 0.000 0.525 279 Q N -0.363 119.443 119.800 0.009 0.000 2.435 279 Q HA 0.637 4.977 4.340 0.001 0.000 0.282 279 Q C -2.292 173.706 176.000 -0.003 0.000 1.020 279 Q CA -0.970 54.842 55.803 0.015 0.000 0.820 279 Q CB 2.068 30.821 28.738 0.025 0.000 1.436 279 Q HN 0.320 nan 8.270 nan 0.000 0.395 280 A N 1.429 124.248 122.820 -0.001 0.000 2.539 280 A HA 0.824 5.144 4.320 0.001 0.000 0.296 280 A C -1.392 176.169 177.584 -0.039 0.000 1.073 280 A CA -0.563 51.460 52.037 -0.025 0.000 0.700 280 A CB 2.368 21.344 19.000 -0.041 0.000 1.296 280 A HN 0.543 nan 8.150 nan 0.000 0.405 281 S N 0.307 115.953 115.700 -0.089 0.000 2.482 281 S HA 0.708 5.178 4.470 0.001 0.000 0.303 281 S C -0.797 173.643 174.600 -0.266 0.000 1.091 281 S CA -0.256 57.824 58.200 -0.200 0.000 1.057 281 S CB 0.953 64.034 63.200 -0.198 0.000 1.031 281 S HN 0.484 nan 8.310 nan 0.000 0.485 282 I N 2.572 122.888 120.570 -0.422 0.000 2.433 282 I HA 0.409 4.580 4.170 0.001 0.000 0.292 282 I C -0.095 175.704 176.117 -0.529 0.000 1.001 282 I CA -0.109 60.956 61.300 -0.392 0.000 1.119 282 I CB 1.616 39.364 38.000 -0.420 0.000 1.289 282 I HN 0.573 nan 8.210 nan 0.000 0.438 283 E N 6.907 126.935 120.200 -0.287 0.000 2.263 283 E HA 0.662 5.012 4.350 0.001 0.000 0.268 283 E C -1.246 175.348 176.600 -0.009 0.000 0.884 283 E CA -0.545 55.748 56.400 -0.177 0.000 0.766 283 E CB 2.775 32.417 29.700 -0.096 0.000 1.196 283 E HN 0.399 nan 8.360 nan 0.000 0.416 284 I N 2.258 122.882 120.570 0.089 0.000 2.534 284 I HA 0.120 4.290 4.170 0.001 0.000 0.286 284 I C -0.790 175.399 176.117 0.119 0.000 1.094 284 I CA -0.951 60.415 61.300 0.111 0.000 1.055 284 I CB 1.828 39.915 38.000 0.144 0.000 1.225 284 I HN 0.499 nan 8.210 nan 0.000 0.435 285 D N 5.154 125.599 120.400 0.076 0.000 2.450 285 D HA 0.059 4.700 4.640 0.001 0.000 0.247 285 D C 0.369 176.706 176.300 0.062 0.000 1.162 285 D CA 0.617 54.658 54.000 0.068 0.000 0.879 285 D CB 0.735 41.561 40.800 0.044 0.000 1.163 285 D HN 0.539 nan 8.370 nan 0.000 0.472 286 S N 2.245 117.988 115.700 0.071 0.000 3.405 286 S HA -0.230 4.240 4.470 0.001 0.000 0.373 286 S C 0.954 175.585 174.600 0.051 0.000 0.939 286 S CA 0.386 58.620 58.200 0.057 0.000 1.295 286 S CB -1.316 61.900 63.200 0.026 0.000 0.919 286 S HN 0.627 nan 8.310 nan 0.000 0.535 287 L N 0.215 121.479 121.223 0.069 0.000 2.046 287 L HA 0.202 4.542 4.340 0.001 0.000 0.208 287 L C 0.481 177.364 176.870 0.022 0.000 1.077 287 L CA 1.897 56.727 54.840 -0.018 0.000 0.747 287 L CB 0.002 41.971 42.059 -0.150 0.000 0.896 287 L HN 0.687 nan 8.230 nan 0.000 0.432 288 Y N -0.226 120.021 120.300 -0.088 0.000 2.401 288 Y HA 0.297 4.848 4.550 0.001 0.000 0.330 288 Y C 0.012 175.947 175.900 0.057 0.000 1.071 288 Y CA -1.484 56.590 58.100 -0.042 0.000 1.049 288 Y CB 0.901 39.304 38.460 -0.096 0.000 1.239 288 Y HN 0.296 nan 8.280 nan 0.000 0.437 289 E N 3.866 123.804 120.200 -0.437 0.000 2.360 289 E HA -0.271 4.080 4.350 0.001 0.000 0.238 289 E C 1.036 177.578 176.600 -0.097 0.000 1.186 289 E CA 1.104 57.322 56.400 -0.302 0.000 0.719 289 E CB -1.232 28.288 29.700 -0.301 0.000 1.236 289 E HN 1.272 nan 8.360 nan 0.000 0.386 290 G N -0.408 108.360 108.800 -0.054 0.000 2.168 290 G HA2 -0.334 3.627 3.960 0.001 0.000 0.263 290 G HA3 -0.334 3.627 3.960 0.001 0.000 0.263 290 G C 0.323 175.235 174.900 0.021 0.000 0.977 290 G CA 0.438 45.530 45.100 -0.012 0.000 0.659 290 G HN 0.432 nan 8.290 nan 0.000 0.533 291 I N 1.689 122.295 120.570 0.060 0.000 2.342 291 I HA 0.248 4.418 4.170 0.001 0.000 0.291 291 I C -0.168 176.035 176.117 0.144 0.000 1.010 291 I CA -0.778 60.562 61.300 0.067 0.000 1.308 291 I CB 0.812 38.846 38.000 0.055 0.000 1.400 291 I HN -0.034 nan 8.210 nan 0.000 0.488 292 D N 5.884 126.353 120.400 0.115 0.000 2.350 292 D HA 0.126 4.767 4.640 0.001 0.000 0.249 292 D C -0.681 175.818 176.300 0.331 0.000 1.119 292 D CA 0.175 54.285 54.000 0.183 0.000 0.886 292 D CB 1.484 42.362 40.800 0.129 0.000 1.195 292 D HN 0.197 nan 8.370 nan 0.000 0.437 293 F N 3.650 123.714 119.950 0.191 0.000 2.411 293 F HA 0.351 4.879 4.527 0.001 0.000 0.352 293 F C -1.370 174.536 175.800 0.177 0.000 1.123 293 F CA -0.885 57.267 58.000 0.253 0.000 1.044 293 F CB 0.594 39.672 39.000 0.131 0.000 1.135 293 F HN 0.166 nan 8.300 nan 0.000 0.461 294 Y N 4.873 124.864 120.300 -0.514 0.000 2.457 294 Y HA 0.603 5.154 4.550 0.001 0.000 0.343 294 Y C -0.585 174.943 175.900 -0.620 0.000 0.994 294 Y CA -0.362 57.442 58.100 -0.493 0.000 1.031 294 Y CB 1.899 40.248 38.460 -0.185 0.000 1.246 294 Y HN 0.807 nan 8.280 nan 0.000 0.449 295 T N 2.334 116.397 114.554 -0.817 0.000 2.654 295 T HA 0.638 4.988 4.350 0.001 0.000 0.303 295 T C -1.738 172.745 174.700 -0.362 0.000 1.656 295 T CA -0.040 61.829 62.100 -0.385 0.000 0.971 295 T CB 0.382 69.035 68.868 -0.358 0.000 1.811 295 T HN 1.054 nan 8.240 nan 0.000 0.483 296 S N 0.542 116.213 115.700 -0.048 0.000 2.685 296 S HA 0.906 5.377 4.470 0.001 0.000 0.282 296 S C -1.393 173.325 174.600 0.197 0.000 1.159 296 S CA -0.795 57.416 58.200 0.019 0.000 0.833 296 S CB 1.778 65.002 63.200 0.039 0.000 1.151 296 S HN 1.088 nan 8.310 nan 0.000 0.485 297 I N 1.357 122.032 120.570 0.175 0.000 2.743 297 I HA 0.504 4.675 4.170 0.001 0.000 0.292 297 I C -0.699 175.490 176.117 0.121 0.000 1.343 297 I CA -0.320 61.106 61.300 0.210 0.000 1.038 297 I CB 2.226 40.424 38.000 0.329 0.000 1.311 297 I HN 1.105 nan 8.210 nan 0.000 0.426 298 T N 2.441 117.059 114.554 0.107 0.000 2.927 298 T HA 0.406 4.757 4.350 0.001 0.000 0.281 298 T C 0.947 175.711 174.700 0.107 0.000 0.998 298 T CA -0.447 61.702 62.100 0.082 0.000 1.019 298 T CB 1.869 70.778 68.868 0.069 0.000 1.061 298 T HN 0.797 nan 8.240 nan 0.000 0.518 299 R N 0.649 121.206 120.500 0.095 0.000 2.081 299 R HA -0.026 4.314 4.340 0.001 0.000 0.235 299 R C 2.608 179.017 176.300 0.182 0.000 1.131 299 R CA 1.733 57.923 56.100 0.151 0.000 0.960 299 R CB -1.089 29.271 30.300 0.100 0.000 0.856 299 R HN 0.847 nan 8.270 nan 0.000 0.436 300 A N 0.601 123.484 122.820 0.104 0.000 1.883 300 A HA -0.234 4.086 4.320 0.001 0.000 0.217 300 A C 2.168 179.782 177.584 0.049 0.000 1.186 300 A CA 1.853 53.932 52.037 0.069 0.000 0.624 300 A CB -0.561 18.464 19.000 0.042 0.000 0.822 300 A HN 0.300 nan 8.150 nan 0.000 0.444 301 R N -1.224 119.307 120.500 0.051 0.000 2.092 301 R HA -0.087 4.254 4.340 0.001 0.000 0.231 301 R C 1.756 178.039 176.300 -0.029 0.000 1.119 301 R CA 1.685 57.778 56.100 -0.010 0.000 0.970 301 R CB -0.851 29.444 30.300 -0.009 0.000 0.864 301 R HN 0.520 nan 8.270 nan 0.000 0.440 302 F N 1.395 121.294 119.950 -0.085 0.000 2.134 302 F HA -0.103 4.425 4.527 0.001 0.000 0.299 302 F C 1.560 177.303 175.800 -0.095 0.000 1.097 302 F CA 1.865 59.816 58.000 -0.082 0.000 1.264 302 F CB -0.191 38.816 39.000 0.011 0.000 1.001 302 F HN 0.126 nan 8.300 nan 0.000 0.479 303 E N -0.151 119.998 120.200 -0.086 0.000 2.106 303 E HA -0.243 4.108 4.350 0.001 0.000 0.192 303 E C 2.141 178.578 176.600 -0.272 0.000 0.984 303 E CA 1.262 57.570 56.400 -0.154 0.000 0.806 303 E CB -0.344 29.403 29.700 0.078 0.000 0.750 303 E HN 0.594 nan 8.360 nan 0.000 0.458 304 E N 0.979 121.068 120.200 -0.185 0.000 2.110 304 E HA -0.174 4.176 4.350 0.001 0.000 0.193 304 E C 2.065 178.508 176.600 -0.261 0.000 0.988 304 E CA 0.603 56.895 56.400 -0.180 0.000 0.804 304 E CB 0.035 29.662 29.700 -0.121 0.000 0.745 304 E HN 0.210 nan 8.360 nan 0.000 0.458 305 L N 0.354 121.381 121.223 -0.328 0.000 2.191 305 L HA -0.145 4.196 4.340 0.001 0.000 0.212 305 L C 1.219 177.836 176.870 -0.421 0.000 1.103 305 L CA 1.153 55.785 54.840 -0.347 0.000 0.769 305 L CB -0.124 41.716 42.059 -0.366 0.000 0.908 305 L HN 0.141 nan 8.230 nan 0.000 0.438 306 N N -1.296 116.999 118.700 -0.676 0.000 2.187 306 N HA 0.181 4.921 4.740 0.001 0.000 0.212 306 N C 1.567 176.572 175.510 -0.841 0.000 1.152 306 N CA 0.449 52.944 53.050 -0.924 0.000 0.872 306 N CB 0.477 37.870 38.487 -1.824 0.000 1.025 306 N HN 0.130 nan 8.380 nan 0.000 0.514 307 A N 2.060 124.584 122.820 -0.494 0.000 1.881 307 A HA -0.321 4.000 4.320 0.001 0.000 0.219 307 A C 1.903 179.389 177.584 -0.163 0.000 1.215 307 A CA 2.329 54.212 52.037 -0.257 0.000 0.648 307 A CB -0.690 18.217 19.000 -0.154 0.000 0.832 307 A HN 0.543 nan 8.150 nan 0.000 0.455 308 D N 0.007 120.318 120.400 -0.148 0.000 2.178 308 D HA -0.141 4.499 4.640 0.001 0.000 0.201 308 D C 1.935 178.206 176.300 -0.048 0.000 0.980 308 D CA 1.460 55.415 54.000 -0.076 0.000 0.842 308 D CB -0.600 40.161 40.800 -0.065 0.000 0.948 308 D HN 0.537 nan 8.370 nan 0.000 0.472 309 L N -0.836 120.331 121.223 -0.095 0.000 2.072 309 L HA -0.077 4.263 4.340 0.001 0.000 0.205 309 L C 2.675 179.627 176.870 0.135 0.000 1.079 309 L CA 0.669 55.526 54.840 0.030 0.000 0.752 309 L CB -0.454 41.669 42.059 0.108 0.000 0.906 309 L HN -0.116 nan 8.230 nan 0.000 0.436 310 F N 1.169 121.046 119.950 -0.122 0.000 2.075 310 F HA -0.175 4.352 4.527 0.001 0.000 0.297 310 F C 2.830 178.576 175.800 -0.091 0.000 1.113 310 F CA 1.431 59.327 58.000 -0.173 0.000 1.218 310 F CB -1.025 37.825 39.000 -0.251 0.000 0.984 310 F HN 0.148 nan 8.300 nan 0.000 0.472 311 R N 0.102 120.681 120.500 0.132 0.000 2.148 311 R HA 0.037 4.378 4.340 0.001 0.000 0.223 311 R C 2.288 178.621 176.300 0.055 0.000 1.088 311 R CA 1.260 57.401 56.100 0.067 0.000 0.985 311 R CB -1.414 28.909 30.300 0.039 0.000 0.880 311 R HN 0.243 nan 8.270 nan 0.000 0.451 312 G N 1.304 110.140 108.800 0.061 0.000 2.470 312 G HA2 -0.285 3.675 3.960 0.001 0.000 0.220 312 G HA3 -0.285 3.675 3.960 0.001 0.000 0.220 312 G C 1.528 176.485 174.900 0.096 0.000 1.121 312 G CA 1.076 46.214 45.100 0.063 0.000 0.766 312 G HN 0.555 nan 8.290 nan 0.000 0.553 313 T N -0.677 113.929 114.554 0.085 0.000 3.007 313 T HA 0.074 4.424 4.350 0.001 0.000 0.270 313 T C 2.250 177.118 174.700 0.280 0.000 1.107 313 T CA 0.585 62.759 62.100 0.123 0.000 1.118 313 T CB -0.176 68.648 68.868 -0.073 0.000 0.889 313 T HN 0.226 nan 8.240 nan 0.000 0.506 314 L N 0.681 121.965 121.223 0.101 0.000 2.313 314 L HA 0.031 4.371 4.340 0.001 0.000 0.214 314 L C 2.396 179.211 176.870 -0.091 0.000 1.119 314 L CA 0.828 55.616 54.840 -0.086 0.000 0.809 314 L CB -0.408 41.520 42.059 -0.218 0.000 0.933 314 L HN 0.216 nan 8.230 nan 0.000 0.449 315 D N 0.485 120.895 120.400 0.017 0.000 2.097 315 D HA -0.124 4.517 4.640 0.001 0.000 0.195 315 D C -0.483 175.833 176.300 0.026 0.000 0.989 315 D CA 1.284 55.295 54.000 0.019 0.000 0.827 315 D CB -1.290 39.535 40.800 0.042 0.000 0.966 315 D HN 0.280 nan 8.370 nan 0.000 0.456 316 P HA -0.047 nan 4.420 nan 0.000 0.221 316 P C 1.776 179.074 177.300 -0.003 0.000 1.150 316 P CA 0.448 63.551 63.100 0.006 0.000 0.800 316 P CB 0.210 31.882 31.700 -0.047 0.000 0.787 317 V N 0.169 120.100 119.914 0.028 0.000 2.307 317 V HA -0.235 3.885 4.120 0.001 0.000 0.245 317 V C 2.246 178.356 176.094 0.027 0.000 1.045 317 V CA 1.830 64.151 62.300 0.036 0.000 1.024 317 V CB -1.064 30.719 31.823 -0.067 0.000 0.651 317 V HN 0.175 nan 8.190 nan 0.000 0.449 318 E N -0.085 120.096 120.200 -0.031 0.000 2.110 318 E HA -0.266 4.085 4.350 0.001 0.000 0.193 318 E C 2.278 178.916 176.600 0.064 0.000 0.988 318 E CA 1.352 57.791 56.400 0.064 0.000 0.804 318 E CB -0.131 29.606 29.700 0.062 0.000 0.745 318 E HN 0.521 nan 8.360 nan 0.000 0.458 319 K N 0.801 121.221 120.400 0.034 0.000 2.025 319 K HA -0.124 4.196 4.320 0.001 0.000 0.207 319 K C 2.157 178.777 176.600 0.033 0.000 1.049 319 K CA 1.138 57.441 56.287 0.027 0.000 0.933 319 K CB -0.101 32.403 32.500 0.007 0.000 0.714 319 K HN 0.067 nan 8.250 nan 0.000 0.438 320 A N 1.421 124.260 122.820 0.032 0.000 1.908 320 A HA -0.143 4.178 4.320 0.001 0.000 0.218 320 A C 2.132 179.759 177.584 0.073 0.000 1.181 320 A CA 1.377 53.439 52.037 0.042 0.000 0.627 320 A CB -0.646 18.377 19.000 0.039 0.000 0.818 320 A HN 0.336 nan 8.150 nan 0.000 0.445 321 L N -1.199 120.087 121.223 0.104 0.000 2.017 321 L HA -0.193 4.147 4.340 0.001 0.000 0.208 321 L C 2.839 179.761 176.870 0.085 0.000 1.073 321 L CA 1.817 56.731 54.840 0.123 0.000 0.745 321 L CB -0.455 41.706 42.059 0.171 0.000 0.894 321 L HN 0.452 nan 8.230 nan 0.000 0.432 322 R N 0.169 120.711 120.500 0.071 0.000 2.073 322 R HA -0.181 4.159 4.340 0.001 0.000 0.234 322 R C 1.804 178.129 176.300 0.043 0.000 1.134 322 R CA 1.944 58.075 56.100 0.052 0.000 0.952 322 R CB -0.185 30.141 30.300 0.043 0.000 0.850 322 R HN 0.316 nan 8.270 nan 0.000 0.433 323 D N 0.026 120.450 120.400 0.040 0.000 2.218 323 D HA -0.103 4.537 4.640 0.001 0.000 0.204 323 D C 1.345 177.668 176.300 0.039 0.000 0.976 323 D CA 1.276 55.296 54.000 0.034 0.000 0.853 323 D CB 0.013 40.830 40.800 0.028 0.000 0.939 323 D HN 0.382 nan 8.370 nan 0.000 0.481 324 A N 0.124 122.973 122.820 0.049 0.000 2.178 324 A HA 0.020 4.340 4.320 0.001 0.000 0.211 324 A C 0.707 178.319 177.584 0.048 0.000 1.157 324 A CA 0.135 52.203 52.037 0.051 0.000 0.780 324 A CB -0.137 18.901 19.000 0.063 0.000 0.828 324 A HN 0.151 nan 8.150 nan 0.000 0.476 325 K N -1.232 119.196 120.400 0.046 0.000 3.162 325 K HA -0.137 4.183 4.320 0.001 0.000 0.268 325 K C -1.009 175.617 176.600 0.043 0.000 1.062 325 K CA 0.628 56.938 56.287 0.040 0.000 0.769 325 K CB -2.006 30.514 32.500 0.033 0.000 1.274 325 K HN 0.508 nan 8.250 nan 0.000 0.478 326 L N -0.146 121.110 121.223 0.055 0.000 2.370 326 L HA 0.433 4.774 4.340 0.001 0.000 0.266 326 L C 0.158 177.065 176.870 0.062 0.000 1.002 326 L CA -1.084 53.791 54.840 0.058 0.000 0.818 326 L CB 1.720 43.822 42.059 0.072 0.000 1.325 326 L HN 0.076 nan 8.230 nan 0.000 0.418 327 D N 1.328 121.755 120.400 0.045 0.000 2.253 327 D HA 0.101 4.742 4.640 0.001 0.000 0.249 327 D C 0.671 177.008 176.300 0.061 0.000 1.049 327 D CA -0.411 53.609 54.000 0.033 0.000 0.929 327 D CB 1.936 42.738 40.800 0.003 0.000 1.176 327 D HN 0.630 nan 8.370 nan 0.000 0.437 328 K N 0.374 120.804 120.400 0.049 0.000 2.281 328 K HA -0.145 4.175 4.320 0.001 0.000 0.203 328 K C 1.483 178.190 176.600 0.178 0.000 1.046 328 K CA 1.408 57.787 56.287 0.154 0.000 0.938 328 K CB -0.226 32.152 32.500 -0.203 0.000 0.737 328 K HN 0.262 nan 8.250 nan 0.000 0.458 329 S N 0.469 116.189 115.700 0.034 0.000 2.555 329 S HA -0.068 4.403 4.470 0.001 0.000 0.230 329 S C 1.556 176.123 174.600 -0.055 0.000 0.978 329 S CA 0.367 58.568 58.200 0.001 0.000 0.934 329 S CB -0.029 63.151 63.200 -0.032 0.000 0.766 329 S HN 0.448 nan 8.310 nan 0.000 0.533 330 Q N 0.103 119.877 119.800 -0.044 0.000 2.360 330 Q HA 0.308 4.649 4.340 0.001 0.000 0.202 330 Q C -0.442 175.417 176.000 -0.234 0.000 0.915 330 Q CA -0.078 55.647 55.803 -0.132 0.000 0.943 330 Q CB 0.278 28.997 28.738 -0.032 0.000 1.064 330 Q HN 0.488 nan 8.270 nan 0.000 0.511 331 I N 1.137 121.622 120.570 -0.141 0.000 2.352 331 I HA 0.002 4.172 4.170 0.001 0.000 0.290 331 I C 1.118 177.064 176.117 -0.286 0.000 1.036 331 I CA 0.204 61.412 61.300 -0.154 0.000 1.336 331 I CB 0.774 38.706 38.000 -0.113 0.000 1.407 331 I HN 0.220 nan 8.210 nan 0.000 0.497 332 H N 3.851 122.885 119.070 -0.059 0.000 2.465 332 H HA 0.196 4.753 4.556 0.001 0.000 0.289 332 H C -0.354 174.916 175.328 -0.097 0.000 1.022 332 H CA 0.603 56.613 56.048 -0.063 0.000 1.340 332 H CB 1.021 30.756 29.762 -0.045 0.000 1.437 332 H HN 0.523 nan 8.280 nan 0.000 0.539 333 D N 0.457 120.846 120.400 -0.018 0.000 2.857 333 D HA 0.369 5.009 4.640 0.001 0.000 0.227 333 D C -0.443 175.756 176.300 -0.168 0.000 1.192 333 D CA -0.375 53.570 54.000 -0.092 0.000 0.857 333 D CB 2.915 43.682 40.800 -0.056 0.000 1.645 333 D HN -0.016 nan 8.370 nan 0.000 0.482 334 I N 1.199 121.636 120.570 -0.222 0.000 2.436 334 I HA 0.328 4.499 4.170 0.001 0.000 0.289 334 I C -0.513 175.479 176.117 -0.209 0.000 1.010 334 I CA -0.933 60.224 61.300 -0.239 0.000 1.098 334 I CB 2.221 40.015 38.000 -0.344 0.000 1.266 334 I HN -0.051 nan 8.210 nan 0.000 0.434 335 V N 6.958 126.787 119.914 -0.143 0.000 2.495 335 V HA 0.448 4.568 4.120 0.001 0.000 0.298 335 V C -0.100 175.983 176.094 -0.018 0.000 1.031 335 V CA -0.630 61.559 62.300 -0.184 0.000 0.871 335 V CB 2.136 33.861 31.823 -0.165 0.000 0.988 335 V HN 0.473 nan 8.190 nan 0.000 0.432 336 L N 5.379 126.590 121.223 -0.020 0.000 2.272 336 L HA 0.746 5.086 4.340 0.001 0.000 0.289 336 L C -0.416 176.549 176.870 0.159 0.000 1.032 336 L CA -0.487 54.420 54.840 0.111 0.000 0.810 336 L CB 1.654 43.748 42.059 0.059 0.000 1.205 336 L HN 0.532 nan 8.230 nan 0.000 0.422 337 V N 2.658 122.696 119.914 0.207 0.000 3.007 337 V HA 0.992 5.112 4.120 0.001 0.000 0.311 337 V C -0.312 175.903 176.094 0.202 0.000 1.120 337 V CA 0.261 62.673 62.300 0.185 0.000 0.980 337 V CB 1.990 33.905 31.823 0.153 0.000 1.033 337 V HN 0.937 nan 8.190 nan 0.000 0.429 338 G N 3.315 112.230 108.800 0.191 0.000 3.055 338 G HA2 0.208 4.169 3.960 0.001 0.000 0.686 338 G HA3 0.208 4.169 3.960 0.001 0.000 0.686 338 G C 0.621 175.638 174.900 0.195 0.000 1.087 338 G CA -0.133 45.092 45.100 0.209 0.000 0.779 338 G HN 2.031 nan 8.290 nan 0.000 0.599 339 G N 0.727 109.640 108.800 0.190 0.000 2.505 339 G HA2 -0.128 3.832 3.960 0.001 0.000 0.220 339 G HA3 -0.128 3.832 3.960 0.001 0.000 0.220 339 G C 2.071 177.062 174.900 0.151 0.000 1.145 339 G CA 2.037 47.220 45.100 0.139 0.000 0.761 339 G HN 1.482 nan 8.290 nan 0.000 0.571 340 S N 0.302 116.122 115.700 0.201 0.000 2.507 340 S HA -0.077 4.393 4.470 0.001 0.000 0.235 340 S C 2.417 177.119 174.600 0.169 0.000 0.988 340 S CA 1.490 59.833 58.200 0.238 0.000 0.944 340 S CB -0.318 63.113 63.200 0.385 0.000 0.762 340 S HN 0.744 nan 8.310 nan 0.000 0.526 341 T N -0.257 114.399 114.554 0.171 0.000 3.160 341 T HA 0.126 4.477 4.350 0.001 0.000 0.257 341 T C 1.404 176.134 174.700 0.050 0.000 1.147 341 T CA 0.224 62.407 62.100 0.138 0.000 1.064 341 T CB -0.174 68.811 68.868 0.196 0.000 0.949 341 T HN 0.304 nan 8.240 nan 0.000 0.526 342 R N 0.350 120.882 120.500 0.053 0.000 2.193 342 R HA 0.282 4.623 4.340 0.001 0.000 0.213 342 R C 0.520 176.813 176.300 -0.011 0.000 1.055 342 R CA 0.187 56.301 56.100 0.023 0.000 0.995 342 R CB -0.284 30.037 30.300 0.036 0.000 0.893 342 R HN 0.451 nan 8.270 nan 0.000 0.459 343 I N 3.052 123.604 120.570 -0.030 0.000 2.752 343 I HA -0.051 4.120 4.170 0.001 0.000 0.286 343 I C -1.522 174.511 176.117 -0.139 0.000 1.180 343 I CA -1.177 60.074 61.300 -0.082 0.000 1.404 343 I CB 0.683 38.558 38.000 -0.209 0.000 1.389 343 I HN -0.159 nan 8.210 nan 0.000 0.549 344 P HA -0.232 nan 4.420 nan 0.000 0.216 344 P C 1.542 178.764 177.300 -0.130 0.000 1.154 344 P CA 1.207 64.259 63.100 -0.080 0.000 0.865 344 P CB 0.192 31.873 31.700 -0.032 0.000 0.789 345 K N -0.425 119.868 120.400 -0.178 0.000 2.097 345 K HA -0.110 4.210 4.320 0.001 0.000 0.206 345 K C 1.930 178.336 176.600 -0.323 0.000 1.049 345 K CA 1.308 57.463 56.287 -0.219 0.000 0.933 345 K CB -1.042 31.328 32.500 -0.217 0.000 0.717 345 K HN -0.021 nan 8.250 nan 0.000 0.442 346 I N 0.996 121.278 120.570 -0.480 0.000 2.202 346 I HA -0.249 3.921 4.170 0.001 0.000 0.242 346 I C 2.210 178.157 176.117 -0.283 0.000 1.091 346 I CA 1.501 62.554 61.300 -0.410 0.000 1.368 346 I CB -1.004 36.767 38.000 -0.383 0.000 1.058 346 I HN 0.382 nan 8.210 nan 0.000 0.410 347 Q N 0.356 120.023 119.800 -0.223 0.000 2.084 347 Q HA -0.251 4.089 4.340 0.001 0.000 0.202 347 Q C 2.282 178.204 176.000 -0.131 0.000 0.978 347 Q CA 1.708 57.406 55.803 -0.175 0.000 0.844 347 Q CB -0.131 28.537 28.738 -0.115 0.000 0.898 347 Q HN 0.421 nan 8.270 nan 0.000 0.426 348 K N 0.873 121.208 120.400 -0.109 0.000 2.057 348 K HA -0.143 4.177 4.320 0.001 0.000 0.206 348 K C 1.997 178.568 176.600 -0.048 0.000 1.050 348 K CA 0.846 57.095 56.287 -0.063 0.000 0.935 348 K CB -0.052 32.417 32.500 -0.052 0.000 0.715 348 K HN 0.142 nan 8.250 nan 0.000 0.439 349 L N 0.869 122.045 121.223 -0.077 0.000 2.046 349 L HA -0.202 4.138 4.340 0.001 0.000 0.208 349 L C 2.514 179.381 176.870 -0.005 0.000 1.077 349 L CA 0.607 55.423 54.840 -0.039 0.000 0.747 349 L CB -0.393 41.629 42.059 -0.062 0.000 0.896 349 L HN 0.250 nan 8.230 nan 0.000 0.432 350 L N -0.399 120.777 121.223 -0.079 0.000 2.044 350 L HA -0.215 4.125 4.340 0.001 0.000 0.205 350 L C 2.566 179.547 176.870 0.185 0.000 1.075 350 L CA 1.676 56.510 54.840 -0.011 0.000 0.747 350 L CB -0.584 41.297 42.059 -0.297 0.000 0.903 350 L HN 0.254 nan 8.230 nan 0.000 0.435 351 Q N -0.843 119.000 119.800 0.072 0.000 2.050 351 Q HA -0.236 4.104 4.340 0.001 0.000 0.202 351 Q C 1.711 177.781 176.000 0.117 0.000 0.980 351 Q CA 2.083 57.945 55.803 0.099 0.000 0.840 351 Q CB -0.026 28.724 28.738 0.021 0.000 0.898 351 Q HN 0.514 nan 8.270 nan 0.000 0.424 352 D N -0.202 120.242 120.400 0.075 0.000 2.144 352 D HA -0.157 4.483 4.640 0.001 0.000 0.199 352 D C 1.499 177.826 176.300 0.045 0.000 0.984 352 D CA 0.795 54.824 54.000 0.048 0.000 0.834 352 D CB -0.366 40.454 40.800 0.034 0.000 0.955 352 D HN 0.272 nan 8.370 nan 0.000 0.465 353 F N 0.251 120.151 119.950 -0.084 0.000 2.161 353 F HA -0.130 4.398 4.527 0.001 0.000 0.300 353 F C 1.307 176.901 175.800 -0.343 0.000 1.089 353 F CA 1.108 58.977 58.000 -0.219 0.000 1.282 353 F CB -0.211 38.619 39.000 -0.282 0.000 1.010 353 F HN -0.163 nan 8.300 nan 0.000 0.485 354 F N 1.524 121.491 119.950 0.028 0.000 2.798 354 F HA 0.221 4.749 4.527 0.001 0.000 0.291 354 F C 0.550 176.300 175.800 -0.083 0.000 1.174 354 F CA -0.323 57.638 58.000 -0.067 0.000 1.392 354 F CB -0.859 38.158 39.000 0.028 0.000 0.966 354 F HN -0.066 nan 8.300 nan 0.000 0.509 355 N N 1.210 119.904 118.700 -0.011 0.000 2.714 355 N HA -0.228 4.513 4.740 0.001 0.000 0.252 355 N C 1.290 176.812 175.510 0.021 0.000 1.014 355 N CA 1.045 54.086 53.050 -0.015 0.000 0.735 355 N CB -1.200 37.261 38.487 -0.045 0.000 0.924 355 N HN 0.723 nan 8.380 nan 0.000 0.540 356 G N -0.771 108.053 108.800 0.040 0.000 2.179 356 G HA2 -0.390 3.570 3.960 0.001 0.000 0.260 356 G HA3 -0.390 3.570 3.960 0.001 0.000 0.260 356 G C 0.129 175.046 174.900 0.029 0.000 0.977 356 G CA 0.789 45.905 45.100 0.027 0.000 0.641 356 G HN 0.677 nan 8.290 nan 0.000 0.533 357 K N 1.120 121.551 120.400 0.053 0.000 2.524 357 K HA 0.186 4.506 4.320 0.001 0.000 0.279 357 K C 0.527 177.119 176.600 -0.012 0.000 0.993 357 K CA 0.025 56.322 56.287 0.018 0.000 1.030 357 K CB 0.301 32.811 32.500 0.016 0.000 0.891 357 K HN 0.231 nan 8.250 nan 0.000 0.488 358 E N 3.301 123.482 120.200 -0.031 0.000 2.398 358 E HA 0.058 4.408 4.350 0.001 0.000 0.263 358 E C -0.252 176.302 176.600 -0.078 0.000 1.046 358 E CA 0.039 56.413 56.400 -0.043 0.000 0.908 358 E CB 0.616 30.296 29.700 -0.034 0.000 0.963 358 E HN 0.420 nan 8.360 nan 0.000 0.431 359 L N 2.492 123.666 121.223 -0.082 0.000 2.317 359 L HA 0.323 4.663 4.340 0.001 0.000 0.281 359 L C 0.463 177.251 176.870 -0.137 0.000 1.024 359 L CA -0.829 53.938 54.840 -0.121 0.000 0.810 359 L CB 0.992 42.985 42.059 -0.110 0.000 1.240 359 L HN 0.174 nan 8.230 nan 0.000 0.427 360 N N 3.504 122.063 118.700 -0.235 0.000 2.401 360 N HA 0.110 4.851 4.740 0.001 0.000 0.255 360 N C 0.174 175.502 175.510 -0.303 0.000 1.110 360 N CA -0.006 52.813 53.050 -0.384 0.000 0.949 360 N CB 1.093 39.088 38.487 -0.820 0.000 1.110 360 N HN 0.677 nan 8.380 nan 0.000 0.490 361 K N -1.301 119.082 120.400 -0.028 0.000 2.614 361 K HA 0.040 4.361 4.320 0.001 0.000 0.198 361 K C 0.981 177.690 176.600 0.182 0.000 1.338 361 K CA -0.231 56.119 56.287 0.104 0.000 1.066 361 K CB -0.174 32.343 32.500 0.028 0.000 1.119 361 K HN 0.218 nan 8.250 nan 0.000 0.609 362 S N 1.014 116.851 115.700 0.228 0.000 2.442 362 S HA -0.006 4.464 4.470 0.001 0.000 0.236 362 S C 0.953 175.577 174.600 0.040 0.000 1.007 362 S CA 0.143 58.415 58.200 0.120 0.000 0.965 362 S CB -0.650 62.614 63.200 0.106 0.000 0.773 362 S HN 0.352 nan 8.310 nan 0.000 0.504 363 I N 2.716 123.298 120.570 0.020 0.000 2.342 363 I HA 0.154 4.325 4.170 0.001 0.000 0.291 363 I C 0.543 176.645 176.117 -0.026 0.000 1.010 363 I CA -0.565 60.632 61.300 -0.172 0.000 1.308 363 I CB 0.613 38.257 38.000 -0.593 0.000 1.400 363 I HN 0.235 nan 8.210 nan 0.000 0.488 364 N N 9.125 127.813 118.700 -0.020 0.000 2.160 364 N HA -0.074 4.666 4.740 0.001 0.000 0.283 364 N C -1.316 174.226 175.510 0.053 0.000 1.363 364 N CA -0.748 52.316 53.050 0.023 0.000 0.848 364 N CB 0.765 39.265 38.487 0.022 0.000 1.127 364 N HN 0.410 nan 8.380 nan 0.000 0.493 365 P HA -0.172 nan 4.420 nan 0.000 0.221 365 P C -0.119 177.266 177.300 0.142 0.000 1.145 365 P CA 1.254 64.426 63.100 0.120 0.000 0.795 365 P CB 0.269 32.043 31.700 0.123 0.000 0.775 366 D N -0.092 120.381 120.400 0.121 0.000 2.348 366 D HA -0.019 4.622 4.640 0.001 0.000 0.211 366 D C 1.368 177.797 176.300 0.216 0.000 0.998 366 D CA 0.712 54.820 54.000 0.180 0.000 0.873 366 D CB 0.238 41.036 40.800 -0.003 0.000 0.925 366 D HN 0.454 nan 8.370 nan 0.000 0.524 367 E N 0.125 120.409 120.200 0.141 0.000 2.539 367 E HA 0.233 4.583 4.350 0.001 0.000 0.215 367 E C 1.777 178.464 176.600 0.145 0.000 0.965 367 E CA -0.061 56.426 56.400 0.145 0.000 1.019 367 E CB 0.627 30.397 29.700 0.117 0.000 1.059 367 E HN 0.016 nan 8.360 nan 0.000 0.496 368 A N 1.446 124.325 122.820 0.098 0.000 1.892 368 A HA -0.187 4.133 4.320 0.001 0.000 0.218 368 A C 2.431 180.079 177.584 0.107 0.000 1.188 368 A CA 1.479 53.547 52.037 0.051 0.000 0.631 368 A CB -0.814 18.235 19.000 0.080 0.000 0.822 368 A HN 0.123 nan 8.150 nan 0.000 0.447 369 V N -0.278 119.694 119.914 0.097 0.000 2.287 369 V HA -0.274 3.846 4.120 0.001 0.000 0.248 369 V C 3.082 179.217 176.094 0.069 0.000 1.053 369 V CA 2.145 64.482 62.300 0.061 0.000 1.027 369 V CB -1.262 30.571 31.823 0.017 0.000 0.646 369 V HN 0.652 nan 8.190 nan 0.000 0.447 370 A N -1.330 121.543 122.820 0.088 0.000 1.902 370 A HA -0.281 4.039 4.320 0.001 0.000 0.217 370 A C 2.145 179.795 177.584 0.109 0.000 1.181 370 A CA 2.122 54.204 52.037 0.076 0.000 0.623 370 A CB -0.842 18.207 19.000 0.082 0.000 0.818 370 A HN 0.655 nan 8.150 nan 0.000 0.443 371 Y N 0.534 120.838 120.300 0.007 0.000 2.081 371 Y HA -0.201 4.349 4.550 0.001 0.000 0.280 371 Y C 2.545 178.446 175.900 0.002 0.000 1.163 371 Y CA 1.837 59.940 58.100 0.006 0.000 1.135 371 Y CB -0.600 37.849 38.460 -0.019 0.000 0.970 371 Y HN 0.284 nan 8.280 nan 0.000 0.498 372 G N -0.597 108.379 108.800 0.292 0.000 2.422 372 G HA2 -0.273 3.688 3.960 0.001 0.000 0.218 372 G HA3 -0.273 3.688 3.960 0.001 0.000 0.218 372 G C 1.737 176.657 174.900 0.033 0.000 1.146 372 G CA 0.867 46.060 45.100 0.156 0.000 0.769 372 G HN 0.605 nan 8.290 nan 0.000 0.547 373 A N 1.085 123.914 122.820 0.015 0.000 1.933 373 A HA 0.307 4.628 4.320 0.001 0.000 0.218 373 A C 2.787 180.351 177.584 -0.033 0.000 1.175 373 A CA 2.092 54.114 52.037 -0.025 0.000 0.628 373 A CB -0.660 18.326 19.000 -0.023 0.000 0.814 373 A HN 0.737 nan 8.150 nan 0.000 0.444 374 A N -0.504 122.303 122.820 -0.022 0.000 1.933 374 A HA 0.017 4.337 4.320 0.001 0.000 0.218 374 A C 2.207 179.756 177.584 -0.060 0.000 1.175 374 A CA 1.722 53.743 52.037 -0.028 0.000 0.628 374 A CB -0.855 18.122 19.000 -0.039 0.000 0.814 374 A HN 0.371 nan 8.150 nan 0.000 0.444 375 V N -0.187 119.666 119.914 -0.101 0.000 2.295 375 V HA -0.277 3.843 4.120 0.001 0.000 0.246 375 V C 2.736 178.686 176.094 -0.240 0.000 1.049 375 V CA 2.343 64.491 62.300 -0.254 0.000 1.024 375 V CB -0.751 30.983 31.823 -0.149 0.000 0.648 375 V HN 0.694 nan 8.190 nan 0.000 0.447 376 Q N 0.442 120.161 119.800 -0.136 0.000 2.119 376 Q HA -0.096 4.244 4.340 0.001 0.000 0.201 376 Q C 2.095 178.033 176.000 -0.103 0.000 0.972 376 Q CA 1.963 57.697 55.803 -0.116 0.000 0.847 376 Q CB -0.549 28.131 28.738 -0.097 0.000 0.903 376 Q HN 0.601 nan 8.270 nan 0.000 0.433 377 A N 0.235 123.004 122.820 -0.085 0.000 1.902 377 A HA -0.045 4.275 4.320 0.001 0.000 0.217 377 A C 2.295 179.840 177.584 -0.065 0.000 1.181 377 A CA 1.790 53.792 52.037 -0.058 0.000 0.623 377 A CB -1.191 17.790 19.000 -0.032 0.000 0.818 377 A HN 0.507 nan 8.150 nan 0.000 0.443 378 A N -0.171 122.588 122.820 -0.101 0.000 1.940 378 A HA -0.095 4.225 4.320 0.001 0.000 0.219 378 A C 2.083 179.593 177.584 -0.123 0.000 1.176 378 A CA 1.571 53.545 52.037 -0.105 0.000 0.631 378 A CB -0.593 18.269 19.000 -0.230 0.000 0.814 378 A HN 0.519 nan 8.150 nan 0.000 0.446 379 I N -1.185 119.291 120.570 -0.156 0.000 2.439 379 I HA -0.160 4.010 4.170 0.001 0.000 0.251 379 I C 1.623 177.701 176.117 -0.065 0.000 1.139 379 I CA 0.709 61.941 61.300 -0.114 0.000 1.438 379 I CB -0.069 37.862 38.000 -0.115 0.000 1.085 379 I HN 0.197 nan 8.210 nan 0.000 0.427 380 L N 0.134 121.322 121.223 -0.058 0.000 2.529 380 L HA 0.090 4.431 4.340 0.001 0.000 0.223 380 L C 1.637 178.490 176.870 -0.027 0.000 1.113 380 L CA 0.449 55.266 54.840 -0.038 0.000 0.861 380 L CB -0.752 41.285 42.059 -0.036 0.000 1.012 380 L HN 0.209 nan 8.230 nan 0.000 0.461 381 S N 0.000 115.684 115.700 -0.027 0.000 2.498 381 S HA 0.000 4.470 4.470 0.001 0.000 0.327 381 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 381 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517