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 3alu_1_D DATA FIRST_RESID 1 DATA SEQUENCE CLTScPPLWT GFNGKcFRLF HNHLNFDNAE NAcRQFGLAS CSGDELATGH DATA SEQUENCE LASIHSAESQ AFLTELVKTS LPDLITGGWA PQVYIGMKVG STNSDQTWTD DATA SEQUENCE GSSVDYDGWV SGEPNNGPNS RGAIAAGDYS RGFWADVYSN NNFKYIcQLP DATA SEQUENCE CVHYTLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.958 174.990 -0.053 0.000 1.270 1 C CA 0.000 58.996 59.018 -0.036 0.000 1.963 1 C CB 0.000 27.719 27.740 -0.035 0.000 2.134 2 L N 1.745 122.939 121.223 -0.048 0.000 2.397 2 L HA 0.727 5.075 4.340 0.014 0.000 0.266 2 L C 0.992 177.822 176.870 -0.066 0.000 1.040 2 L CA 0.239 55.042 54.840 -0.062 0.000 0.800 2 L CB 1.153 43.190 42.059 -0.037 0.000 1.324 2 L HN 0.893 nan 8.230 nan 0.000 0.469 3 T N 0.238 114.747 114.554 -0.075 0.000 2.856 3 T HA 0.301 4.659 4.350 0.014 0.000 0.292 3 T C 0.214 174.893 174.700 -0.035 0.000 0.980 3 T CA -0.228 61.833 62.100 -0.066 0.000 1.091 3 T CB 0.592 69.411 68.868 -0.081 0.000 0.936 3 T HN 0.433 nan 8.240 nan 0.000 0.503 4 S N 2.274 117.951 115.700 -0.039 0.000 2.452 4 S HA 0.493 4.971 4.470 0.014 0.000 0.284 4 S C -0.210 174.367 174.600 -0.038 0.000 1.171 4 S CA -0.746 57.437 58.200 -0.028 0.000 1.064 4 S CB 0.022 63.205 63.200 -0.029 0.000 0.967 4 S HN 0.766 nan 8.310 nan 0.000 0.484 5 c N 3.630 122.223 118.600 -0.013 0.000 2.994 5 c HA 0.668 5.246 4.570 0.014 0.000 0.304 5 c C -2.257 171.832 174.090 -0.002 0.000 1.273 5 c CA -1.488 54.829 56.329 -0.019 0.000 1.537 5 c CB 1.114 43.667 42.510 0.072 0.000 2.001 5 c HN 0.590 nan 8.230 nan 0.000 0.471 6 P HA 0.322 nan 4.420 nan 0.000 0.272 6 P C -2.718 174.672 177.300 0.150 0.000 1.240 6 P CA -0.866 62.234 63.100 -0.001 0.000 0.791 6 P CB -0.424 31.197 31.700 -0.132 0.000 0.978 7 P HA 0.026 nan 4.420 nan 0.000 0.265 7 P C 0.097 177.529 177.300 0.221 0.000 1.193 7 P CA 0.320 63.507 63.100 0.146 0.000 0.765 7 P CB 0.175 31.935 31.700 0.101 0.000 0.823 8 L N -1.276 120.021 121.223 0.124 0.000 4.110 8 L HA -0.182 4.166 4.340 0.014 0.000 0.404 8 L C -0.100 176.694 176.870 -0.126 0.000 0.763 8 L CA 1.095 55.928 54.840 -0.011 0.000 2.413 8 L CB -2.428 39.598 42.059 -0.056 0.000 1.244 8 L HN 0.484 nan 8.230 nan 0.000 0.614 9 W N -0.011 121.252 121.300 -0.061 0.000 2.415 9 W HA 0.658 5.326 4.660 0.013 0.000 0.355 9 W C 0.990 177.520 176.519 0.019 0.000 1.161 9 W CA -0.044 57.273 57.345 -0.047 0.000 1.315 9 W CB 0.896 30.313 29.460 -0.072 0.000 1.261 9 W HN -0.159 nan 8.180 nan 0.000 0.636 10 T N 0.202 114.951 114.554 0.325 0.000 2.912 10 T HA 0.680 5.038 4.350 0.014 0.000 0.299 10 T C -0.504 174.426 174.700 0.384 0.000 1.052 10 T CA -0.532 61.748 62.100 0.300 0.000 0.996 10 T CB 0.741 69.775 68.868 0.278 0.000 1.070 10 T HN 0.628 nan 8.240 nan 0.000 0.465 11 G N 2.143 111.080 108.800 0.229 0.000 2.420 11 G HA2 0.729 4.697 3.960 0.014 0.000 0.331 11 G HA3 0.729 4.697 3.960 0.014 0.000 0.331 11 G C -1.806 173.095 174.900 0.001 0.000 1.168 11 G CA -0.575 44.613 45.100 0.147 0.000 0.936 11 G HN 0.640 nan 8.290 nan 0.000 0.479 12 F N 1.892 121.746 119.950 -0.160 0.000 2.588 12 F HA 0.406 4.941 4.527 0.013 0.000 0.318 12 F C 0.475 176.210 175.800 -0.109 0.000 1.155 12 F CA -0.775 56.992 58.000 -0.388 0.000 0.967 12 F CB 1.679 40.040 39.000 -1.064 0.000 1.236 12 F HN 0.541 nan 8.300 nan 0.000 0.455 13 N N 4.118 122.392 118.700 -0.711 0.000 2.721 13 N HA -0.208 4.540 4.740 0.014 0.000 0.249 13 N C 0.816 176.221 175.510 -0.176 0.000 1.072 13 N CA 1.616 54.396 53.050 -0.450 0.000 0.710 13 N CB -0.817 37.453 38.487 -0.362 0.000 0.993 13 N HN 1.543 nan 8.380 nan 0.000 0.547 14 G N -1.151 107.558 108.800 -0.153 0.000 2.176 14 G HA2 -0.304 3.664 3.960 0.014 0.000 0.253 14 G HA3 -0.304 3.664 3.960 0.014 0.000 0.253 14 G C -0.028 174.809 174.900 -0.106 0.000 0.979 14 G CA 0.866 45.898 45.100 -0.112 0.000 0.641 14 G HN 0.518 nan 8.290 nan 0.000 0.530 15 K N -0.612 119.734 120.400 -0.090 0.000 2.259 15 K HA 0.665 4.993 4.320 0.014 0.000 0.249 15 K C -0.511 175.897 176.600 -0.321 0.000 0.942 15 K CA -0.666 55.474 56.287 -0.244 0.000 0.816 15 K CB 2.089 34.403 32.500 -0.309 0.000 1.155 15 K HN 0.124 nan 8.250 nan 0.000 0.428 16 c N 2.440 120.786 118.600 -0.422 0.000 2.351 16 c HA 0.595 5.173 4.570 0.014 0.000 0.326 16 c C -0.725 173.280 174.090 -0.141 0.000 1.272 16 c CA -0.822 55.408 56.329 -0.165 0.000 1.650 16 c CB -0.792 41.635 42.510 -0.138 0.000 2.257 16 c HN 0.630 nan 8.230 nan 0.000 0.505 17 F N 1.632 121.852 119.950 0.450 0.000 2.579 17 F HA 0.784 5.319 4.527 0.013 0.000 0.324 17 F C 0.255 176.109 175.800 0.091 0.000 1.058 17 F CA -0.873 57.356 58.000 0.381 0.000 0.944 17 F CB 1.345 40.513 39.000 0.280 0.000 1.245 17 F HN 0.411 nan 8.300 nan 0.000 0.477 18 R N 1.754 122.175 120.500 -0.131 0.000 2.536 18 R HA 0.547 4.895 4.340 0.014 0.000 0.269 18 R C -2.264 173.660 176.300 -0.626 0.000 1.113 18 R CA -0.875 54.762 56.100 -0.772 0.000 0.948 18 R CB 1.709 30.795 30.300 -2.022 0.000 1.237 18 R HN 0.692 nan 8.270 nan 0.000 0.441 19 L N 4.801 125.674 121.223 -0.583 0.000 2.290 19 L HA 0.500 4.848 4.340 0.014 0.000 0.284 19 L C -1.567 174.900 176.870 -0.671 0.000 1.078 19 L CA 0.408 54.956 54.840 -0.486 0.000 0.815 19 L CB 0.500 42.336 42.059 -0.372 0.000 1.162 19 L HN 0.511 nan 8.230 nan 0.000 0.435 20 F N 4.029 123.667 119.950 -0.521 0.000 2.450 20 F HA 0.399 4.934 4.527 0.013 0.000 0.332 20 F C 1.328 176.916 175.800 -0.354 0.000 1.093 20 F CA -0.278 57.441 58.000 -0.467 0.000 1.003 20 F CB 1.310 39.790 39.000 -0.866 0.000 1.151 20 F HN 0.556 nan 8.300 nan 0.000 0.474 21 H N 0.313 119.394 119.070 0.018 0.000 2.592 21 H HA 0.061 4.626 4.556 0.014 0.000 0.265 21 H C 0.016 175.498 175.328 0.257 0.000 0.955 21 H CA -0.054 56.053 56.048 0.098 0.000 1.175 21 H CB 0.311 30.104 29.762 0.053 0.000 1.433 21 H HN 0.478 nan 8.280 nan 0.000 0.537 22 N N 1.830 120.762 118.700 0.387 0.000 2.513 22 N HA -0.078 4.670 4.740 0.014 0.000 0.268 22 N C -0.641 175.196 175.510 0.545 0.000 1.180 22 N CA 0.062 53.351 53.050 0.398 0.000 0.948 22 N CB 0.466 39.149 38.487 0.327 0.000 1.083 22 N HN 0.121 nan 8.380 nan 0.000 0.455 23 H N 1.523 120.732 119.070 0.232 0.000 2.723 23 H HA 0.419 4.983 4.556 0.014 0.000 0.294 23 H C 0.022 175.465 175.328 0.192 0.000 1.079 23 H CA -0.410 55.775 56.048 0.230 0.000 1.411 23 H CB 0.378 30.230 29.762 0.150 0.000 1.439 23 H HN 0.392 nan 8.280 nan 0.000 0.474 24 L N 2.731 124.140 121.223 0.309 0.000 2.341 24 L HA 0.354 4.702 4.340 0.014 0.000 0.267 24 L C 0.746 177.717 176.870 0.168 0.000 1.009 24 L CA -1.106 53.817 54.840 0.140 0.000 0.819 24 L CB 1.944 43.964 42.059 -0.065 0.000 1.323 24 L HN 0.729 nan 8.230 nan 0.000 0.425 25 N N -0.239 118.512 118.700 0.083 0.000 2.317 25 N HA 0.007 4.755 4.740 0.014 0.000 0.245 25 N C 0.758 176.238 175.510 -0.050 0.000 1.294 25 N CA -0.537 52.584 53.050 0.118 0.000 0.924 25 N CB 1.005 39.535 38.487 0.071 0.000 1.186 25 N HN 0.565 nan 8.380 nan 0.000 0.495 26 F N 0.492 120.238 119.950 -0.340 0.000 2.069 26 F HA -0.206 4.329 4.527 0.013 0.000 0.298 26 F C 1.802 177.382 175.800 -0.367 0.000 1.113 26 F CA 1.705 59.272 58.000 -0.721 0.000 1.214 26 F CB -0.203 38.424 39.000 -0.622 0.000 0.978 26 F HN 0.505 nan 8.300 nan 0.000 0.474 27 D N 0.003 120.388 120.400 -0.025 0.000 2.144 27 D HA -0.184 4.464 4.640 0.014 0.000 0.199 27 D C 1.864 178.054 176.300 -0.184 0.000 0.984 27 D CA 1.569 55.534 54.000 -0.059 0.000 0.834 27 D CB -0.668 40.153 40.800 0.034 0.000 0.955 27 D HN 0.488 nan 8.370 nan 0.000 0.465 28 N N 0.202 118.794 118.700 -0.180 0.000 2.270 28 N HA -0.058 4.690 4.740 0.014 0.000 0.181 28 N C 1.774 177.072 175.510 -0.353 0.000 1.016 28 N CA 0.793 53.723 53.050 -0.201 0.000 0.870 28 N CB 0.106 38.516 38.487 -0.128 0.000 0.979 28 N HN 0.065 nan 8.380 nan 0.000 0.431 29 A N 1.246 123.756 122.820 -0.516 0.000 1.898 29 A HA -0.183 4.145 4.320 0.014 0.000 0.216 29 A C 2.094 179.308 177.584 -0.616 0.000 1.181 29 A CA 1.469 52.984 52.037 -0.870 0.000 0.620 29 A CB -0.472 18.034 19.000 -0.823 0.000 0.819 29 A HN 0.254 nan 8.150 nan 0.000 0.442 30 E N 0.667 120.536 120.200 -0.552 0.000 2.077 30 E HA -0.226 4.132 4.350 0.014 0.000 0.193 30 E C 1.785 178.259 176.600 -0.209 0.000 0.989 30 E CA 1.807 57.996 56.400 -0.352 0.000 0.800 30 E CB -0.453 29.025 29.700 -0.371 0.000 0.746 30 E HN 0.642 nan 8.360 nan 0.000 0.452 31 N N -0.333 118.239 118.700 -0.214 0.000 2.166 31 N HA -0.126 4.622 4.740 0.014 0.000 0.186 31 N C 1.609 177.017 175.510 -0.170 0.000 1.019 31 N CA 1.726 54.682 53.050 -0.157 0.000 0.856 31 N CB -0.389 38.017 38.487 -0.135 0.000 0.993 31 N HN 0.262 nan 8.380 nan 0.000 0.426 32 A N 0.032 122.720 122.820 -0.220 0.000 1.883 32 A HA -0.174 4.154 4.320 0.014 0.000 0.217 32 A C 2.549 180.079 177.584 -0.090 0.000 1.186 32 A CA 1.639 53.557 52.037 -0.199 0.000 0.624 32 A CB -1.221 17.620 19.000 -0.264 0.000 0.822 32 A HN 0.593 nan 8.150 nan 0.000 0.444 33 c N -0.912 117.695 118.600 0.011 0.000 2.419 33 c HA -0.038 4.540 4.570 0.014 0.000 0.281 33 c C 2.605 176.778 174.090 0.137 0.000 1.336 33 c CA 0.872 57.345 56.329 0.240 0.000 1.770 33 c CB -1.436 41.206 42.510 0.221 0.000 1.929 33 c HN 0.551 nan 8.230 nan 0.000 0.509 34 R N 0.645 121.106 120.500 -0.066 0.000 2.316 34 R HA -0.050 4.298 4.340 0.014 0.000 0.202 34 R C 1.929 178.141 176.300 -0.146 0.000 1.029 34 R CA 0.512 56.525 56.100 -0.145 0.000 1.018 34 R CB -0.133 30.075 30.300 -0.154 0.000 0.888 34 R HN 0.588 nan 8.270 nan 0.000 0.471 35 Q N -0.267 119.395 119.800 -0.230 0.000 2.378 35 Q HA 0.018 4.366 4.340 0.014 0.000 0.205 35 Q C -0.007 175.726 176.000 -0.445 0.000 0.954 35 Q CA 0.858 56.436 55.803 -0.374 0.000 0.901 35 Q CB 0.122 28.551 28.738 -0.515 0.000 0.981 35 Q HN 0.165 nan 8.270 nan 0.000 0.483 36 F N -0.342 119.599 119.950 -0.016 0.000 2.399 36 F HA 0.620 5.155 4.527 0.013 0.000 0.328 36 F C 1.117 176.863 175.800 -0.089 0.000 1.084 36 F CA -0.355 57.629 58.000 -0.027 0.000 1.053 36 F CB 1.391 40.403 39.000 0.019 0.000 1.209 36 F HN -0.110 nan 8.300 nan 0.000 0.502 37 G N 0.930 109.777 108.800 0.079 0.000 2.682 37 G HA2 0.568 4.536 3.960 0.014 0.000 0.303 37 G HA3 0.568 4.536 3.960 0.014 0.000 0.303 37 G C -2.463 172.413 174.900 -0.041 0.000 1.341 37 G CA -0.686 44.409 45.100 -0.008 0.000 0.784 37 G HN 0.582 nan 8.290 nan 0.000 0.497 38 L N 0.292 121.488 121.223 -0.045 0.000 2.438 38 L HA 0.816 5.165 4.340 0.014 0.000 0.270 38 L C -0.599 176.248 176.870 -0.039 0.000 0.972 38 L CA -0.613 54.194 54.840 -0.055 0.000 0.831 38 L CB 1.113 43.131 42.059 -0.068 0.000 1.273 38 L HN 1.064 nan 8.230 nan 0.000 0.405 39 A N 2.881 125.681 122.820 -0.034 0.000 2.423 39 A HA 0.762 5.090 4.320 0.014 0.000 0.304 39 A C -0.238 177.333 177.584 -0.020 0.000 1.104 39 A CA -0.247 51.776 52.037 -0.024 0.000 0.757 39 A CB 1.748 20.737 19.000 -0.019 0.000 1.313 39 A HN 0.819 nan 8.150 nan 0.000 0.423 40 S N -0.540 115.151 115.700 -0.014 0.000 2.593 40 S HA 0.159 4.637 4.470 0.014 0.000 0.269 40 S C 0.968 175.564 174.600 -0.006 0.000 1.334 40 S CA 0.114 58.309 58.200 -0.008 0.000 1.015 40 S CB 0.451 63.648 63.200 -0.005 0.000 0.912 40 S HN 0.801 nan 8.310 nan 0.000 0.541 41 C N 1.657 120.956 119.300 -0.002 0.000 2.437 41 C HA 0.032 4.500 4.460 0.014 0.000 0.283 41 C C 2.696 177.685 174.990 -0.002 0.000 1.424 41 C CA 0.723 59.740 59.018 -0.001 0.000 1.782 41 C CB -1.899 25.843 27.740 0.002 0.000 1.833 41 C HN 0.986 nan 8.230 nan 0.000 0.532 42 S N -0.458 115.240 115.700 -0.002 0.000 2.575 42 S HA 0.378 4.856 4.470 0.014 0.000 0.215 42 S C 1.366 175.963 174.600 -0.004 0.000 0.966 42 S CA 0.777 58.976 58.200 -0.003 0.000 0.911 42 S CB -0.060 63.139 63.200 -0.002 0.000 0.780 42 S HN 0.935 nan 8.310 nan 0.000 0.514 43 G N 1.131 109.928 108.800 -0.005 0.000 2.148 43 G HA2 -0.156 3.812 3.960 0.014 0.000 0.203 43 G HA3 -0.156 3.812 3.960 0.014 0.000 0.203 43 G C -0.761 174.134 174.900 -0.008 0.000 0.993 43 G CA -0.278 44.818 45.100 -0.007 0.000 0.661 43 G HN 0.482 nan 8.290 nan 0.000 0.518 44 D N 1.091 121.486 120.400 -0.008 0.000 2.317 44 D HA 0.385 5.033 4.640 0.014 0.000 0.252 44 D C 0.624 176.917 176.300 -0.011 0.000 1.174 44 D CA -0.014 53.981 54.000 -0.009 0.000 0.866 44 D CB 1.200 41.995 40.800 -0.007 0.000 1.127 44 D HN 0.545 nan 8.370 nan 0.000 0.467 45 E N 2.535 122.728 120.200 -0.013 0.000 2.376 45 E HA 0.046 4.404 4.350 0.014 0.000 0.266 45 E C 0.352 176.944 176.600 -0.013 0.000 1.009 45 E CA -0.070 56.321 56.400 -0.016 0.000 0.902 45 E CB 0.522 30.211 29.700 -0.018 0.000 0.972 45 E HN 0.466 nan 8.360 nan 0.000 0.439 46 L N 3.163 124.376 121.223 -0.016 0.000 2.577 46 L HA 0.455 4.803 4.340 0.014 0.000 0.225 46 L C 0.505 177.371 176.870 -0.007 0.000 1.053 46 L CA 0.151 54.983 54.840 -0.013 0.000 0.866 46 L CB 0.444 42.490 42.059 -0.022 0.000 1.132 46 L HN 0.555 nan 8.230 nan 0.000 0.486 47 A N -1.005 121.808 122.820 -0.011 0.000 2.601 47 A HA 0.688 5.016 4.320 0.014 0.000 0.291 47 A C -0.991 176.583 177.584 -0.016 0.000 1.075 47 A CA -0.282 51.757 52.037 0.003 0.000 0.671 47 A CB 1.644 20.647 19.000 0.006 0.000 1.277 47 A HN -0.155 nan 8.150 nan 0.000 0.417 48 T N -0.055 114.486 114.554 -0.022 0.000 2.908 48 T HA 0.650 5.008 4.350 0.014 0.000 0.290 48 T C 0.649 175.233 174.700 -0.195 0.000 1.034 48 T CA 0.387 62.420 62.100 -0.110 0.000 1.010 48 T CB 1.499 70.276 68.868 -0.152 0.000 1.068 48 T HN 1.453 nan 8.240 nan 0.000 0.481 49 G N 1.355 110.065 108.800 -0.149 0.000 2.667 49 G HA2 0.468 4.436 3.960 0.014 0.000 0.250 49 G HA3 0.468 4.436 3.960 0.014 0.000 0.250 49 G C -0.804 173.855 174.900 -0.403 0.000 1.212 49 G CA -0.014 45.029 45.100 -0.095 0.000 0.874 49 G HN 0.741 nan 8.290 nan 0.000 0.561 50 H N -1.287 117.867 119.070 0.140 0.000 2.990 50 H HA 0.232 4.797 4.556 0.015 0.000 0.336 50 H C -0.314 175.105 175.328 0.151 0.000 1.306 50 H CA -0.685 55.432 56.048 0.115 0.000 1.118 50 H CB 1.307 31.128 29.762 0.098 0.000 1.856 50 H HN 0.286 nan 8.280 nan 0.000 0.538 51 L N 1.218 122.584 121.223 0.239 0.000 2.506 51 L HA 0.130 4.478 4.340 0.014 0.000 0.281 51 L C 0.985 178.000 176.870 0.242 0.000 1.228 51 L CA -0.223 54.745 54.840 0.214 0.000 0.850 51 L CB 0.232 42.338 42.059 0.079 0.000 1.110 51 L HN 0.639 nan 8.230 nan 0.000 0.496 52 A N 2.801 125.767 122.820 0.245 0.000 2.540 52 A HA 0.303 4.631 4.320 0.014 0.000 0.239 52 A C 0.423 177.964 177.584 -0.072 0.000 1.061 52 A CA -0.018 52.145 52.037 0.210 0.000 0.758 52 A CB 0.008 19.177 19.000 0.282 0.000 0.991 52 A HN 0.760 nan 8.150 nan 0.000 0.502 53 S N 1.676 117.189 115.700 -0.312 0.000 2.690 53 S HA 0.823 5.301 4.470 0.014 0.000 0.291 53 S C -0.387 173.632 174.600 -0.969 0.000 1.138 53 S CA -0.650 56.764 58.200 -1.311 0.000 1.013 53 S CB 0.992 63.391 63.200 -1.335 0.000 1.053 53 S HN 0.577 nan 8.310 nan 0.000 0.539 54 I N 1.072 120.783 120.570 -1.430 0.000 2.534 54 I HA 0.334 4.513 4.170 0.014 0.000 0.288 54 I C -0.839 175.028 176.117 -0.415 0.000 1.077 54 I CA -0.512 60.510 61.300 -0.464 0.000 1.051 54 I CB 2.105 40.144 38.000 0.066 0.000 1.234 54 I HN 0.849 nan 8.210 nan 0.000 0.425 55 H N 2.605 121.711 119.070 0.059 0.000 3.078 55 H HA 0.283 4.847 4.556 0.013 0.000 0.263 55 H C -0.112 175.238 175.328 0.038 0.000 1.177 55 H CA -0.107 56.027 56.048 0.144 0.000 1.128 55 H CB 0.888 30.702 29.762 0.086 0.000 1.623 55 H HN 0.614 nan 8.280 nan 0.000 0.592 56 S N -1.265 114.283 115.700 -0.252 0.000 2.587 56 S HA 0.557 5.035 4.470 0.014 0.000 0.269 56 S C 0.850 174.942 174.600 -0.848 0.000 1.154 56 S CA -0.393 57.568 58.200 -0.398 0.000 0.824 56 S CB 1.084 64.259 63.200 -0.041 0.000 1.118 56 S HN 0.056 nan 8.310 nan 0.000 0.462 57 A N 0.804 123.347 122.820 -0.461 0.000 1.972 57 A HA 0.006 4.334 4.320 0.014 0.000 0.219 57 A C 1.735 179.238 177.584 -0.136 0.000 1.169 57 A CA 2.043 53.956 52.037 -0.206 0.000 0.635 57 A CB -1.139 17.914 19.000 0.089 0.000 0.810 57 A HN 0.879 nan 8.150 nan 0.000 0.446 58 E N -0.161 120.000 120.200 -0.065 0.000 2.107 58 E HA -0.057 4.301 4.350 0.014 0.000 0.191 58 E C 2.295 178.789 176.600 -0.176 0.000 0.982 58 E CA 1.309 57.713 56.400 0.006 0.000 0.809 58 E CB -0.203 29.627 29.700 0.217 0.000 0.756 58 E HN 0.516 nan 8.360 nan 0.000 0.459 59 S N 0.476 116.105 115.700 -0.117 0.000 2.383 59 S HA -0.195 4.283 4.470 0.014 0.000 0.227 59 S C 1.936 176.371 174.600 -0.274 0.000 1.026 59 S CA 1.205 59.277 58.200 -0.214 0.000 0.981 59 S CB -0.200 63.006 63.200 0.009 0.000 0.818 59 S HN 0.178 nan 8.310 nan 0.000 0.472 60 Q N 2.097 121.748 119.800 -0.249 0.000 2.096 60 Q HA -0.040 4.308 4.340 0.014 0.000 0.204 60 Q C 1.995 177.845 176.000 -0.250 0.000 0.982 60 Q CA 2.020 57.725 55.803 -0.163 0.000 0.850 60 Q CB -0.734 27.968 28.738 -0.060 0.000 0.901 60 Q HN 0.455 nan 8.270 nan 0.000 0.422 61 A N -0.276 122.398 122.820 -0.243 0.000 1.902 61 A HA -0.129 4.199 4.320 0.014 0.000 0.217 61 A C 2.070 179.483 177.584 -0.284 0.000 1.181 61 A CA 1.365 53.259 52.037 -0.238 0.000 0.623 61 A CB -1.100 17.815 19.000 -0.142 0.000 0.818 61 A HN 0.621 nan 8.150 nan 0.000 0.443 62 F N 0.653 120.279 119.950 -0.540 0.000 2.069 62 F HA -0.178 4.357 4.527 0.013 0.000 0.298 62 F C 1.891 177.407 175.800 -0.474 0.000 1.113 62 F CA 1.961 59.586 58.000 -0.626 0.000 1.214 62 F CB -0.217 38.044 39.000 -1.232 0.000 0.978 62 F HN 0.139 nan 8.300 nan 0.000 0.474 63 L N -0.160 120.579 121.223 -0.807 0.000 2.083 63 L HA -0.203 4.146 4.340 0.014 0.000 0.209 63 L C 2.371 178.910 176.870 -0.552 0.000 1.083 63 L CA 1.617 55.967 54.840 -0.818 0.000 0.752 63 L CB -1.170 40.562 42.059 -0.545 0.000 0.899 63 L HN 0.217 nan 8.230 nan 0.000 0.433 64 T N -0.853 113.451 114.554 -0.417 0.000 2.684 64 T HA -0.265 4.093 4.350 0.014 0.000 0.267 64 T C 1.792 176.301 174.700 -0.320 0.000 1.036 64 T CA 1.652 63.552 62.100 -0.333 0.000 1.148 64 T CB -0.127 68.539 68.868 -0.337 0.000 0.863 64 T HN 0.368 nan 8.240 nan 0.000 0.436 65 E N 0.225 120.219 120.200 -0.344 0.000 2.077 65 E HA -0.117 4.242 4.350 0.014 0.000 0.193 65 E C 2.140 178.550 176.600 -0.317 0.000 0.989 65 E CA 0.648 56.883 56.400 -0.275 0.000 0.800 65 E CB -0.167 29.409 29.700 -0.206 0.000 0.746 65 E HN 0.241 nan 8.360 nan 0.000 0.452 66 L N 0.372 121.290 121.223 -0.508 0.000 2.012 66 L HA -0.192 4.157 4.340 0.014 0.000 0.210 66 L C 2.202 178.878 176.870 -0.322 0.000 1.073 66 L CA 1.538 56.094 54.840 -0.474 0.000 0.748 66 L CB -0.578 41.042 42.059 -0.731 0.000 0.891 66 L HN 0.042 nan 8.230 nan 0.000 0.431 67 V N -0.286 119.437 119.914 -0.318 0.000 2.270 67 V HA -0.295 3.833 4.120 0.014 0.000 0.245 67 V C 2.568 178.551 176.094 -0.185 0.000 1.043 67 V CA 2.202 64.356 62.300 -0.243 0.000 1.014 67 V CB -0.683 31.004 31.823 -0.227 0.000 0.645 67 V HN 0.454 nan 8.190 nan 0.000 0.447 68 K N 0.400 120.695 120.400 -0.176 0.000 2.097 68 K HA -0.141 4.187 4.320 0.014 0.000 0.205 68 K C 2.151 178.688 176.600 -0.105 0.000 1.050 68 K CA 1.860 58.070 56.287 -0.128 0.000 0.938 68 K CB -0.445 31.980 32.500 -0.124 0.000 0.718 68 K HN 0.712 nan 8.250 nan 0.000 0.442 69 T N -2.067 112.417 114.554 -0.118 0.000 3.067 69 T HA 0.047 4.405 4.350 0.014 0.000 0.261 69 T C 1.906 176.562 174.700 -0.073 0.000 1.110 69 T CA 0.861 62.909 62.100 -0.086 0.000 1.113 69 T CB 0.152 68.971 68.868 -0.082 0.000 0.917 69 T HN -0.087 nan 8.240 nan 0.000 0.499 70 S N 0.773 116.418 115.700 -0.092 0.000 2.458 70 S HA 0.313 4.791 4.470 0.014 0.000 0.223 70 S C 0.583 175.169 174.600 -0.024 0.000 1.019 70 S CA 0.073 58.238 58.200 -0.058 0.000 0.937 70 S CB 0.023 63.166 63.200 -0.095 0.000 0.788 70 S HN 0.264 nan 8.310 nan 0.000 0.511 71 L N 1.917 123.106 121.223 -0.056 0.000 3.186 71 L HA 0.343 4.691 4.340 0.014 0.000 0.292 71 L C -1.819 175.031 176.870 -0.032 0.000 1.303 71 L CA -1.673 53.144 54.840 -0.039 0.000 0.940 71 L CB 0.672 42.682 42.059 -0.083 0.000 1.358 71 L HN 0.009 nan 8.230 nan 0.000 0.581 72 P HA -0.144 nan 4.420 nan 0.000 0.218 72 P C 0.727 178.019 177.300 -0.014 0.000 1.149 72 P CA 1.138 64.222 63.100 -0.027 0.000 0.817 72 P CB 0.538 32.223 31.700 -0.025 0.000 0.785 73 D N -0.759 119.639 120.400 -0.003 0.000 2.363 73 D HA 0.014 4.662 4.640 0.014 0.000 0.226 73 D C 1.328 177.634 176.300 0.010 0.000 1.020 73 D CA 0.487 54.489 54.000 0.004 0.000 0.892 73 D CB 0.299 41.105 40.800 0.010 0.000 0.900 73 D HN 0.119 nan 8.370 nan 0.000 0.531 74 L N 0.552 121.779 121.223 0.006 0.000 2.664 74 L HA 0.141 4.489 4.340 0.014 0.000 0.233 74 L C 0.617 177.490 176.870 0.005 0.000 1.113 74 L CA 0.122 54.970 54.840 0.013 0.000 0.896 74 L CB -0.090 41.979 42.059 0.017 0.000 1.163 74 L HN -0.098 nan 8.230 nan 0.000 0.497 75 I N 1.956 122.521 120.570 -0.008 0.000 2.662 75 I HA 0.026 4.204 4.170 0.014 0.000 0.285 75 I C 1.199 177.317 176.117 0.001 0.000 1.161 75 I CA 0.600 61.893 61.300 -0.012 0.000 1.415 75 I CB -0.126 37.859 38.000 -0.025 0.000 1.385 75 I HN 0.196 nan 8.210 nan 0.000 0.552 76 T N 1.718 116.278 114.554 0.011 0.000 2.922 76 T HA 0.561 4.920 4.350 0.014 0.000 0.281 76 T C 1.096 175.802 174.700 0.010 0.000 1.005 76 T CA -0.265 61.846 62.100 0.018 0.000 0.982 76 T CB 1.717 70.607 68.868 0.037 0.000 1.158 76 T HN 0.631 nan 8.240 nan 0.000 0.566 77 G N -1.114 107.691 108.800 0.008 0.000 2.920 77 G HA2 0.430 4.398 3.960 0.014 0.000 0.208 77 G HA3 0.430 4.398 3.960 0.014 0.000 0.208 77 G C 0.661 175.557 174.900 -0.007 0.000 1.159 77 G CA 0.176 45.277 45.100 0.001 0.000 0.784 77 G HN 1.012 nan 8.290 nan 0.000 0.535 78 G N -0.342 108.454 108.800 -0.007 0.000 3.365 78 G HA2 0.366 4.334 3.960 0.014 0.000 0.185 78 G HA3 0.366 4.334 3.960 0.014 0.000 0.185 78 G C 0.636 175.504 174.900 -0.053 0.000 1.565 78 G CA -0.415 44.644 45.100 -0.069 0.000 0.984 78 G HN 0.254 nan 8.290 nan 0.000 0.604 79 W N 0.846 122.171 121.300 0.042 0.000 2.576 79 W HA 0.546 5.214 4.660 0.013 0.000 0.275 79 W C 1.709 178.221 176.519 -0.011 0.000 1.241 79 W CA 0.374 57.749 57.345 0.051 0.000 1.328 79 W CB -0.084 29.390 29.460 0.024 0.000 1.092 79 W HN 0.414 nan 8.180 nan 0.000 0.586 80 A N 3.195 126.138 122.820 0.205 0.000 2.407 80 A HA 0.294 4.622 4.320 0.014 0.000 0.248 80 A C -2.152 175.450 177.584 0.031 0.000 1.082 80 A CA -1.090 50.993 52.037 0.077 0.000 0.785 80 A CB -0.475 18.573 19.000 0.080 0.000 1.020 80 A HN -0.134 nan 8.150 nan 0.000 0.489 81 P HA 0.231 nan 4.420 nan 0.000 0.284 81 P C -1.118 176.081 177.300 -0.169 0.000 1.253 81 P CA -0.216 62.837 63.100 -0.079 0.000 0.800 81 P CB 0.919 32.570 31.700 -0.082 0.000 0.961 82 Q N 0.891 120.474 119.800 -0.362 0.000 2.271 82 Q HA 0.500 4.849 4.340 0.014 0.000 0.258 82 Q C -0.337 175.244 176.000 -0.699 0.000 0.936 82 Q CA -0.954 54.478 55.803 -0.619 0.000 0.909 82 Q CB 1.962 30.038 28.738 -1.103 0.000 1.253 82 Q HN 0.341 nan 8.270 nan 0.000 0.440 83 V N -0.380 119.271 119.914 -0.438 0.000 2.483 83 V HA 0.415 4.543 4.120 0.014 0.000 0.297 83 V C -0.978 175.064 176.094 -0.087 0.000 1.027 83 V CA -1.078 61.075 62.300 -0.245 0.000 0.855 83 V CB 0.561 32.285 31.823 -0.165 0.000 0.995 83 V HN 0.589 nan 8.190 nan 0.000 0.424 84 Y N 5.499 125.865 120.300 0.110 0.000 2.610 84 Y HA 0.485 5.043 4.550 0.014 0.000 0.332 84 Y C 0.768 176.746 175.900 0.131 0.000 1.201 84 Y CA 0.133 58.346 58.100 0.188 0.000 1.465 84 Y CB 0.584 39.205 38.460 0.267 0.000 1.283 84 Y HN 0.835 nan 8.280 nan 0.000 0.563 85 I N -1.298 119.468 120.570 0.327 0.000 3.170 85 I HA 0.724 4.902 4.170 0.014 0.000 0.312 85 I C 1.067 177.402 176.117 0.363 0.000 1.085 85 I CA -1.309 60.127 61.300 0.227 0.000 0.999 85 I CB 1.879 39.902 38.000 0.038 0.000 1.233 85 I HN 0.544 nan 8.210 nan 0.000 0.467 86 G N 1.757 110.810 108.800 0.422 0.000 3.332 86 G HA2 0.208 4.176 3.960 0.014 0.000 0.242 86 G HA3 0.208 4.176 3.960 0.014 0.000 0.242 86 G C 0.135 175.388 174.900 0.588 0.000 1.276 86 G CA -0.125 45.285 45.100 0.516 0.000 0.988 86 G HN 0.513 nan 8.290 nan 0.000 0.517 87 M N 0.854 120.619 119.600 0.275 0.000 2.144 87 M HA 0.500 4.989 4.480 0.014 0.000 0.356 87 M C -0.448 175.773 176.300 -0.131 0.000 1.217 87 M CA -0.502 54.640 55.300 -0.262 0.000 1.087 87 M CB 0.702 32.901 32.600 -0.668 0.000 1.609 87 M HN -0.109 nan 8.290 nan 0.000 0.467 88 K N 4.075 124.377 120.400 -0.162 0.000 2.292 88 K HA 0.661 4.989 4.320 0.014 0.000 0.257 88 K C -1.493 175.044 176.600 -0.104 0.000 0.940 88 K CA -0.886 55.291 56.287 -0.184 0.000 0.811 88 K CB 2.029 34.448 32.500 -0.135 0.000 1.120 88 K HN 0.533 nan 8.250 nan 0.000 0.428 89 V N 2.686 122.550 119.914 -0.083 0.000 2.370 89 V HA 0.351 4.479 4.120 0.014 0.000 0.283 89 V C 0.726 176.777 176.094 -0.073 0.000 1.023 89 V CA -0.507 61.757 62.300 -0.060 0.000 0.857 89 V CB 1.267 33.041 31.823 -0.081 0.000 0.985 89 V HN 1.011 nan 8.190 nan 0.000 0.443 90 G N 2.805 111.570 108.800 -0.058 0.000 2.928 90 G HA2 0.203 4.171 3.960 0.014 0.000 0.163 90 G HA3 0.203 4.171 3.960 0.014 0.000 0.163 90 G C 1.165 176.040 174.900 -0.042 0.000 1.573 90 G CA 0.458 45.531 45.100 -0.045 0.000 1.084 90 G HN 0.583 nan 8.290 nan 0.000 0.569 91 S N -0.624 115.057 115.700 -0.031 0.000 2.402 91 S HA 0.041 4.519 4.470 0.014 0.000 0.229 91 S C 1.289 175.868 174.600 -0.034 0.000 1.021 91 S CA 1.490 59.674 58.200 -0.027 0.000 0.974 91 S CB -0.323 62.865 63.200 -0.020 0.000 0.800 91 S HN 0.961 nan 8.310 nan 0.000 0.484 92 T N -1.020 113.509 114.554 -0.041 0.000 2.907 92 T HA 0.427 4.785 4.350 0.014 0.000 0.290 92 T C 0.339 174.995 174.700 -0.074 0.000 1.066 92 T CA -0.899 61.170 62.100 -0.052 0.000 1.012 92 T CB 1.008 69.851 68.868 -0.042 0.000 1.184 92 T HN -0.187 nan 8.240 nan 0.000 0.522 93 N N 0.767 119.408 118.700 -0.098 0.000 2.453 93 N HA -0.054 4.694 4.740 0.014 0.000 0.183 93 N C 1.913 177.352 175.510 -0.119 0.000 1.041 93 N CA 1.340 54.300 53.050 -0.150 0.000 0.900 93 N CB -0.327 38.042 38.487 -0.196 0.000 0.961 93 N HN 0.794 nan 8.380 nan 0.000 0.443 94 S N -0.708 114.949 115.700 -0.071 0.000 2.562 94 S HA 0.054 4.532 4.470 0.014 0.000 0.221 94 S C 0.238 174.828 174.600 -0.018 0.000 0.975 94 S CA -0.006 58.172 58.200 -0.037 0.000 0.918 94 S CB 0.120 63.306 63.200 -0.023 0.000 0.772 94 S HN -0.022 nan 8.310 nan 0.000 0.531 95 D N 2.898 123.280 120.400 -0.029 0.000 2.558 95 D HA 0.259 4.908 4.640 0.014 0.000 0.221 95 D C -0.387 175.899 176.300 -0.023 0.000 1.143 95 D CA 0.233 54.222 54.000 -0.019 0.000 1.010 95 D CB 0.267 41.053 40.800 -0.023 0.000 1.068 95 D HN 0.571 nan 8.370 nan 0.000 0.511 96 Q N 0.559 120.352 119.800 -0.012 0.000 2.316 96 Q HA 0.509 4.857 4.340 0.014 0.000 0.264 96 Q C 0.043 175.993 176.000 -0.083 0.000 0.987 96 Q CA -0.632 55.149 55.803 -0.036 0.000 0.852 96 Q CB 2.191 30.947 28.738 0.030 0.000 1.287 96 Q HN 0.285 nan 8.270 nan 0.000 0.448 97 T N -1.976 112.490 114.554 -0.147 0.000 2.883 97 T HA 0.606 4.964 4.350 0.014 0.000 0.301 97 T C -1.267 173.324 174.700 -0.181 0.000 1.158 97 T CA -0.819 61.219 62.100 -0.104 0.000 1.007 97 T CB 0.900 69.774 68.868 0.009 0.000 1.186 97 T HN 0.505 nan 8.240 nan 0.000 0.499 98 W N 1.218 122.565 121.300 0.078 0.000 2.496 98 W HA 0.418 5.085 4.660 0.011 0.000 0.327 98 W C 1.945 178.489 176.519 0.042 0.000 1.086 98 W CA -0.442 56.941 57.345 0.063 0.000 1.222 98 W CB 1.719 31.224 29.460 0.074 0.000 1.304 98 W HN 1.019 nan 8.180 nan 0.000 0.547 99 T N -2.622 112.135 114.554 0.339 0.000 2.849 99 T HA -0.291 4.067 4.350 0.014 0.000 0.270 99 T C 1.045 175.656 174.700 -0.149 0.000 1.066 99 T CA 1.840 64.038 62.100 0.163 0.000 1.130 99 T CB -0.241 68.766 68.868 0.231 0.000 0.864 99 T HN 0.522 nan 8.240 nan 0.000 0.481 100 D N 1.069 121.351 120.400 -0.196 0.000 2.349 100 D HA 0.200 4.848 4.640 0.014 0.000 0.224 100 D C 1.677 177.881 176.300 -0.160 0.000 1.029 100 D CA 0.566 54.258 54.000 -0.513 0.000 0.879 100 D CB -0.906 39.751 40.800 -0.239 0.000 0.906 100 D HN 0.632 nan 8.370 nan 0.000 0.528 101 G N 0.259 109.067 108.800 0.012 0.000 2.184 101 G HA2 -0.313 3.655 3.960 0.014 0.000 0.264 101 G HA3 -0.313 3.655 3.960 0.014 0.000 0.264 101 G C 0.446 175.432 174.900 0.145 0.000 0.975 101 G CA 0.630 45.778 45.100 0.079 0.000 0.642 101 G HN 0.854 nan 8.290 nan 0.000 0.536 102 S N 0.126 115.949 115.700 0.205 0.000 2.593 102 S HA 0.643 5.121 4.470 0.014 0.000 0.269 102 S C 0.779 175.640 174.600 0.435 0.000 1.334 102 S CA 0.530 58.874 58.200 0.240 0.000 1.015 102 S CB 1.496 64.800 63.200 0.173 0.000 0.912 102 S HN 1.838 nan 8.310 nan 0.000 0.541 103 S N 0.589 116.503 115.700 0.357 0.000 2.564 103 S HA 0.280 4.758 4.470 0.014 0.000 0.278 103 S C -0.017 174.962 174.600 0.631 0.000 1.333 103 S CA -0.968 57.467 58.200 0.393 0.000 1.048 103 S CB 0.374 63.723 63.200 0.248 0.000 0.900 103 S HN 0.721 nan 8.310 nan 0.000 0.505 104 V N 3.546 123.740 119.914 0.467 0.000 2.223 104 V HA 0.130 4.258 4.120 0.014 0.000 0.249 104 V C 0.348 176.683 176.094 0.401 0.000 1.233 104 V CA -0.192 62.380 62.300 0.454 0.000 1.131 104 V CB -0.917 30.988 31.823 0.135 0.000 1.298 104 V HN 1.010 nan 8.190 nan 0.000 0.498 105 D N 1.260 121.962 120.400 0.503 0.000 2.369 105 D HA 0.048 4.696 4.640 0.014 0.000 0.211 105 D C -0.002 176.549 176.300 0.417 0.000 1.077 105 D CA -0.111 54.120 54.000 0.386 0.000 0.842 105 D CB 0.155 41.163 40.800 0.347 0.000 0.947 105 D HN 0.490 nan 8.370 nan 0.000 0.509 106 Y N 0.513 121.015 120.300 0.337 0.000 2.457 106 Y HA 0.404 4.961 4.550 0.012 0.000 0.343 106 Y C -1.795 174.255 175.900 0.249 0.000 0.994 106 Y CA -1.297 56.960 58.100 0.262 0.000 1.031 106 Y CB 2.026 40.650 38.460 0.274 0.000 1.246 106 Y HN -0.254 nan 8.280 nan 0.000 0.449 107 D N 3.776 123.729 120.400 -0.746 0.000 2.427 107 D HA 0.321 4.969 4.640 0.014 0.000 0.226 107 D C 0.172 175.669 176.300 -1.338 0.000 1.076 107 D CA -0.194 53.403 54.000 -0.672 0.000 0.849 107 D CB 1.268 41.917 40.800 -0.251 0.000 1.052 107 D HN 0.873 nan 8.370 nan 0.000 0.515 108 G N 2.920 110.567 108.800 -1.923 0.000 3.575 108 G HA2 0.071 4.039 3.960 0.014 0.000 0.273 108 G HA3 0.071 4.039 3.960 0.014 0.000 0.273 108 G C 0.005 174.007 174.900 -1.498 0.000 1.053 108 G CA -0.575 43.392 45.100 -1.889 0.000 0.803 108 G HN 0.367 nan 8.290 nan 0.000 0.528 109 W N 0.505 121.348 121.300 -0.762 0.000 2.190 109 W HA 0.410 5.077 4.660 0.012 0.000 0.330 109 W C 0.579 176.991 176.519 -0.179 0.000 1.299 109 W CA -0.755 56.456 57.345 -0.223 0.000 1.215 109 W CB 0.814 30.238 29.460 -0.060 0.000 1.147 109 W HN -0.228 nan 8.180 nan 0.000 0.563 110 V N 3.205 123.305 119.914 0.310 0.000 2.788 110 V HA -0.115 4.013 4.120 0.014 0.000 0.307 110 V C 0.835 177.024 176.094 0.159 0.000 1.069 110 V CA -0.169 62.255 62.300 0.207 0.000 1.173 110 V CB 0.799 32.879 31.823 0.429 0.000 0.925 110 V HN 0.580 nan 8.190 nan 0.000 0.492 111 S N 3.730 119.443 115.700 0.021 0.000 2.575 111 S HA 0.301 4.779 4.470 0.014 0.000 0.295 111 S C 1.294 175.952 174.600 0.096 0.000 1.267 111 S CA 0.707 58.915 58.200 0.013 0.000 1.074 111 S CB -0.438 62.732 63.200 -0.050 0.000 0.829 111 S HN 1.913 nan 8.310 nan 0.000 0.497 112 G N 3.817 112.651 108.800 0.057 0.000 2.213 112 G HA2 -0.161 3.807 3.960 0.014 0.000 0.236 112 G HA3 -0.161 3.807 3.960 0.014 0.000 0.236 112 G C -0.194 174.722 174.900 0.027 0.000 0.991 112 G CA 0.139 45.275 45.100 0.059 0.000 0.629 112 G HN 0.680 nan 8.290 nan 0.000 0.517 113 E N 1.535 121.764 120.200 0.049 0.000 2.214 113 E HA 0.503 4.861 4.350 0.014 0.000 0.274 113 E C -2.496 173.829 176.600 -0.459 0.000 0.977 113 E CA -1.912 54.449 56.400 -0.065 0.000 0.827 113 E CB 1.908 31.766 29.700 0.263 0.000 1.130 113 E HN 0.221 nan 8.360 nan 0.000 0.394 114 P HA 0.150 nan 4.420 nan 0.000 0.278 114 P C 0.044 177.140 177.300 -0.340 0.000 1.238 114 P CA -0.218 62.477 63.100 -0.675 0.000 0.794 114 P CB 0.565 31.739 31.700 -0.876 0.000 0.955 115 N N 0.579 119.141 118.700 -0.230 0.000 2.142 115 N HA 0.042 4.790 4.740 0.014 0.000 0.233 115 N C -0.472 174.965 175.510 -0.122 0.000 1.335 115 N CA -0.185 52.777 53.050 -0.146 0.000 0.837 115 N CB -0.865 37.567 38.487 -0.091 0.000 1.238 115 N HN 0.197 nan 8.380 nan 0.000 0.501 116 N N -0.077 118.524 118.700 -0.166 0.000 2.338 116 N HA 0.275 5.023 4.740 0.014 0.000 0.251 116 N C 0.390 175.878 175.510 -0.037 0.000 1.199 116 N CA -0.293 52.672 53.050 -0.142 0.000 0.879 116 N CB 1.188 39.399 38.487 -0.460 0.000 1.159 116 N HN 0.292 nan 8.380 nan 0.000 0.514 117 G N 1.423 110.191 108.800 -0.053 0.000 2.667 117 G HA2 0.226 4.194 3.960 0.014 0.000 0.250 117 G HA3 0.226 4.194 3.960 0.014 0.000 0.250 117 G C -1.871 173.049 174.900 0.033 0.000 1.212 117 G CA -0.546 44.541 45.100 -0.022 0.000 0.874 117 G HN 0.014 nan 8.290 nan 0.000 0.561 118 P HA 0.229 nan 4.420 nan 0.000 0.278 118 P C -0.562 176.746 177.300 0.014 0.000 1.258 118 P CA -0.604 62.494 63.100 -0.003 0.000 0.811 118 P CB 0.738 32.432 31.700 -0.009 0.000 1.063 119 N N -1.543 117.145 118.700 -0.020 0.000 2.738 119 N HA -0.105 4.643 4.740 0.014 0.000 0.249 119 N C 0.075 175.572 175.510 -0.023 0.000 1.047 119 N CA 1.002 54.033 53.050 -0.031 0.000 0.707 119 N CB -1.979 36.496 38.487 -0.019 0.000 0.937 119 N HN 0.661 nan 8.380 nan 0.000 0.545 120 S N -0.691 114.980 115.700 -0.048 0.000 2.738 120 S HA 0.787 5.265 4.470 0.014 0.000 0.284 120 S C 0.232 174.755 174.600 -0.128 0.000 1.146 120 S CA -0.794 57.365 58.200 -0.069 0.000 0.997 120 S CB 2.635 65.762 63.200 -0.121 0.000 1.081 120 S HN 0.187 nan 8.310 nan 0.000 0.553 121 R N -0.425 120.024 120.500 -0.085 0.000 2.725 121 R HA 0.620 4.968 4.340 0.014 0.000 0.277 121 R C 0.007 176.399 176.300 0.153 0.000 0.987 121 R CA -0.491 55.525 56.100 -0.140 0.000 0.901 121 R CB 1.539 31.638 30.300 -0.334 0.000 1.207 121 R HN 0.952 nan 8.270 nan 0.000 0.463 122 G N 0.011 108.909 108.800 0.163 0.000 2.400 122 G HA2 0.613 4.581 3.960 0.014 0.000 0.301 122 G HA3 0.613 4.581 3.960 0.014 0.000 0.301 122 G C -1.012 173.994 174.900 0.177 0.000 1.154 122 G CA -0.241 44.941 45.100 0.137 0.000 0.852 122 G HN 0.587 nan 8.290 nan 0.000 0.511 123 A N 1.620 124.490 122.820 0.083 0.000 2.455 123 A HA 0.631 4.959 4.320 0.014 0.000 0.300 123 A C -0.248 177.341 177.584 0.009 0.000 1.040 123 A CA -0.685 51.353 52.037 0.002 0.000 0.697 123 A CB 1.052 19.937 19.000 -0.192 0.000 1.265 123 A HN 0.691 nan 8.150 nan 0.000 0.407 124 I N 1.887 122.447 120.570 -0.017 0.000 2.662 124 I HA 0.195 4.373 4.170 0.014 0.000 0.285 124 I C 0.923 177.047 176.117 0.012 0.000 1.161 124 I CA 0.594 61.939 61.300 0.074 0.000 1.415 124 I CB 1.130 39.123 38.000 -0.011 0.000 1.385 124 I HN 0.705 nan 8.210 nan 0.000 0.552 125 A N 6.074 128.969 122.820 0.125 0.000 2.412 125 A HA 0.625 4.953 4.320 0.014 0.000 0.334 125 A C 0.779 178.420 177.584 0.094 0.000 1.419 125 A CA -0.416 51.705 52.037 0.140 0.000 0.930 125 A CB 0.707 19.963 19.000 0.427 0.000 1.149 125 A HN 0.876 nan 8.150 nan 0.000 0.515 126 A N 2.306 125.126 122.820 0.000 0.000 2.251 126 A HA 0.462 4.790 4.320 0.014 0.000 0.209 126 A C 1.291 178.859 177.584 -0.027 0.000 1.187 126 A CA 0.652 52.661 52.037 -0.046 0.000 0.823 126 A CB -0.388 18.556 19.000 -0.094 0.000 0.846 126 A HN 1.098 nan 8.150 nan 0.000 0.486 127 G N -0.882 107.929 108.800 0.019 0.000 2.667 127 G HA2 0.261 4.229 3.960 0.014 0.000 0.250 127 G HA3 0.261 4.229 3.960 0.014 0.000 0.250 127 G C 0.071 174.966 174.900 -0.008 0.000 1.212 127 G CA -0.087 45.022 45.100 0.016 0.000 0.874 127 G HN 0.178 nan 8.290 nan 0.000 0.561 128 D N -0.894 119.497 120.400 -0.015 0.000 2.264 128 D HA -0.122 4.526 4.640 0.014 0.000 0.208 128 D C 1.675 177.946 176.300 -0.049 0.000 0.966 128 D CA 0.820 54.802 54.000 -0.030 0.000 0.864 128 D CB -0.054 40.733 40.800 -0.021 0.000 0.933 128 D HN 0.485 nan 8.370 nan 0.000 0.499 129 Y N 1.534 121.707 120.300 -0.212 0.000 2.200 129 Y HA -0.205 4.353 4.550 0.013 0.000 0.290 129 Y C 2.216 177.930 175.900 -0.309 0.000 1.137 129 Y CA 1.942 59.849 58.100 -0.322 0.000 1.163 129 Y CB 0.005 38.120 38.460 -0.576 0.000 0.988 129 Y HN -0.032 nan 8.280 nan 0.000 0.518 130 S N -1.193 114.380 115.700 -0.211 0.000 2.497 130 S HA 0.178 4.656 4.470 0.014 0.000 0.218 130 S C 0.759 175.384 174.600 0.041 0.000 1.023 130 S CA 0.080 58.209 58.200 -0.118 0.000 0.913 130 S CB 0.152 63.420 63.200 0.114 0.000 0.800 130 S HN 0.407 nan 8.310 nan 0.000 0.505 131 R N 0.856 121.344 120.500 -0.019 0.000 3.641 131 R HA -0.185 4.163 4.340 0.014 0.000 0.286 131 R C 1.153 177.337 176.300 -0.193 0.000 1.153 131 R CA 0.724 56.792 56.100 -0.052 0.000 0.775 131 R CB -2.608 27.705 30.300 0.022 0.000 1.215 131 R HN 1.112 nan 8.270 nan 0.000 0.474 132 G N -1.280 107.436 108.800 -0.140 0.000 2.217 132 G HA2 -0.359 3.609 3.960 0.014 0.000 0.246 132 G HA3 -0.359 3.609 3.960 0.014 0.000 0.246 132 G C 0.392 175.180 174.900 -0.187 0.000 0.990 132 G CA 0.335 45.308 45.100 -0.212 0.000 0.627 132 G HN 0.305 nan 8.290 nan 0.000 0.522 133 F N 0.294 120.261 119.950 0.028 0.000 2.480 133 F HA 0.534 5.069 4.527 0.013 0.000 0.319 133 F C 1.040 176.951 175.800 0.184 0.000 1.230 133 F CA -0.422 57.555 58.000 -0.039 0.000 1.285 133 F CB 0.329 39.247 39.000 -0.138 0.000 1.208 133 F HN 0.050 nan 8.300 nan 0.000 0.579 134 W N 0.915 122.369 121.300 0.257 0.000 2.376 134 W HA 0.624 5.291 4.660 0.012 0.000 0.322 134 W C -0.237 176.508 176.519 0.376 0.000 1.160 134 W CA -1.819 55.591 57.345 0.109 0.000 1.218 134 W CB -0.030 29.202 29.460 -0.381 0.000 1.205 134 W HN 0.426 nan 8.180 nan 0.000 0.559 135 A N 3.267 126.405 122.820 0.530 0.000 2.340 135 A HA 0.535 4.863 4.320 0.014 0.000 0.331 135 A C -0.364 177.454 177.584 0.390 0.000 1.140 135 A CA -0.625 51.627 52.037 0.359 0.000 0.801 135 A CB 0.736 19.727 19.000 -0.015 0.000 1.234 135 A HN 0.568 nan 8.150 nan 0.000 0.469 136 D N 0.936 121.513 120.400 0.295 0.000 2.210 136 D HA 0.473 5.121 4.640 0.014 0.000 0.249 136 D C 0.023 176.265 176.300 -0.096 0.000 1.062 136 D CA -0.190 53.907 54.000 0.161 0.000 0.891 136 D CB 1.455 42.279 40.800 0.039 0.000 1.186 136 D HN 0.774 nan 8.370 nan 0.000 0.432 137 V N -1.003 118.870 119.914 -0.068 0.000 3.160 137 V HA 0.558 4.687 4.120 0.014 0.000 0.310 137 V C -0.965 175.007 176.094 -0.203 0.000 1.181 137 V CA -1.210 60.999 62.300 -0.151 0.000 1.047 137 V CB 0.968 32.896 31.823 0.175 0.000 1.068 137 V HN 0.522 nan 8.190 nan 0.000 0.441 138 Y N 1.130 121.485 120.300 0.092 0.000 2.304 138 Y HA 0.365 4.923 4.550 0.013 0.000 0.327 138 Y C 2.109 178.075 175.900 0.110 0.000 1.209 138 Y CA 0.586 58.719 58.100 0.055 0.000 1.299 138 Y CB 1.800 40.269 38.460 0.015 0.000 1.249 138 Y HN 0.894 nan 8.280 nan 0.000 0.519 139 S N 0.360 116.201 115.700 0.235 0.000 2.447 139 S HA -0.217 4.261 4.470 0.014 0.000 0.233 139 S C 1.281 175.996 174.600 0.192 0.000 1.006 139 S CA 1.255 59.562 58.200 0.179 0.000 0.957 139 S CB -0.472 62.754 63.200 0.044 0.000 0.773 139 S HN 0.895 nan 8.310 nan 0.000 0.507 140 N N 1.639 120.429 118.700 0.151 0.000 2.512 140 N HA -0.068 4.680 4.740 0.014 0.000 0.183 140 N C -0.569 174.968 175.510 0.045 0.000 1.073 140 N CA 0.193 53.294 53.050 0.086 0.000 0.911 140 N CB -0.629 37.885 38.487 0.045 0.000 0.964 140 N HN 0.263 nan 8.380 nan 0.000 0.447 141 N N 1.937 120.652 118.700 0.024 0.000 2.483 141 N HA 0.057 4.805 4.740 0.014 0.000 0.264 141 N C -0.829 174.470 175.510 -0.351 0.000 1.197 141 N CA 0.127 53.008 53.050 -0.281 0.000 0.927 141 N CB 0.326 38.482 38.487 -0.551 0.000 1.065 141 N HN 0.191 nan 8.380 nan 0.000 0.461 142 N N 1.717 120.190 118.700 -0.379 0.000 2.439 142 N HA 0.386 5.134 4.740 0.014 0.000 0.249 142 N C -1.002 174.326 175.510 -0.304 0.000 1.003 142 N CA -0.073 52.888 53.050 -0.149 0.000 0.942 142 N CB 0.450 38.964 38.487 0.045 0.000 1.115 142 N HN 0.375 nan 8.380 nan 0.000 0.505 143 F N 0.166 120.108 119.950 -0.013 0.000 2.603 143 F HA 0.452 4.987 4.527 0.013 0.000 0.317 143 F C 0.852 176.564 175.800 -0.147 0.000 1.066 143 F CA -1.328 56.472 58.000 -0.333 0.000 0.941 143 F CB 1.689 40.352 39.000 -0.561 0.000 1.291 143 F HN -0.016 nan 8.300 nan 0.000 0.472 144 K N 0.772 121.092 120.400 -0.134 0.000 2.402 144 K HA 0.128 4.456 4.320 0.014 0.000 0.265 144 K C -1.511 175.235 176.600 0.244 0.000 0.978 144 K CA 0.355 56.666 56.287 0.040 0.000 0.913 144 K CB 0.317 32.715 32.500 -0.169 0.000 0.954 144 K HN 0.562 nan 8.250 nan 0.000 0.511 145 Y N -2.415 117.956 120.300 0.118 0.000 2.581 145 Y HA 0.539 5.097 4.550 0.013 0.000 0.337 145 Y C -1.139 174.863 175.900 0.171 0.000 1.108 145 Y CA -1.276 56.935 58.100 0.185 0.000 1.033 145 Y CB 0.730 39.335 38.460 0.242 0.000 1.318 145 Y HN 0.290 nan 8.280 nan 0.000 0.459 146 I N 2.987 123.693 120.570 0.227 0.000 2.354 146 I HA 0.480 4.658 4.170 0.014 0.000 0.292 146 I C -0.623 175.698 176.117 0.341 0.000 0.989 146 I CA -0.570 60.829 61.300 0.165 0.000 1.188 146 I CB 1.177 39.219 38.000 0.070 0.000 1.342 146 I HN 0.714 nan 8.210 nan 0.000 0.457 147 c N 4.762 123.604 118.600 0.404 0.000 2.364 147 c HA 0.493 5.071 4.570 0.014 0.000 0.356 147 c C 0.058 174.454 174.090 0.509 0.000 1.201 147 c CA -0.539 56.078 56.329 0.479 0.000 2.227 147 c CB 1.100 43.979 42.510 0.614 0.000 2.387 147 c HN 0.744 nan 8.230 nan 0.000 0.546 148 Q N 1.853 121.888 119.800 0.392 0.000 2.342 148 Q HA 0.754 5.102 4.340 0.014 0.000 0.267 148 Q C -1.359 174.690 176.000 0.082 0.000 1.038 148 Q CA -0.634 55.262 55.803 0.155 0.000 0.832 148 Q CB 1.067 29.769 28.738 -0.060 0.000 1.323 148 Q HN 0.633 nan 8.270 nan 0.000 0.448 149 L N 1.941 123.060 121.223 -0.174 0.000 2.453 149 L HA 0.352 4.700 4.340 0.014 0.000 0.261 149 L C -1.965 174.806 176.870 -0.164 0.000 1.179 149 L CA -2.175 52.486 54.840 -0.298 0.000 0.813 149 L CB 0.150 41.871 42.059 -0.563 0.000 1.110 149 L HN 0.522 nan 8.230 nan 0.000 0.466 150 P HA -0.109 nan 4.420 nan 0.000 0.260 150 P C -0.726 176.518 177.300 -0.093 0.000 1.172 150 P CA -0.100 62.967 63.100 -0.054 0.000 0.760 150 P CB 0.193 31.860 31.700 -0.055 0.000 0.773 151 C N 6.215 125.479 119.300 -0.060 0.000 2.373 151 C HA 0.526 4.994 4.460 0.014 0.000 0.354 151 C C 0.167 175.131 174.990 -0.043 0.000 1.249 151 C CA -0.105 58.868 59.018 -0.073 0.000 1.784 151 C CB -1.755 25.950 27.740 -0.059 0.000 2.408 151 C HN 0.508 nan 8.230 nan 0.000 0.542 152 V N 6.004 125.875 119.914 -0.071 0.000 3.040 152 V HA 0.787 4.915 4.120 0.014 0.000 0.312 152 V C -0.831 175.219 176.094 -0.075 0.000 1.115 152 V CA -0.369 61.878 62.300 -0.088 0.000 0.998 152 V CB 1.964 33.687 31.823 -0.167 0.000 1.042 152 V HN 0.966 nan 8.190 nan 0.000 0.433 153 H N 0.633 119.582 119.070 -0.202 0.000 3.012 153 H HA 0.546 5.110 4.556 0.012 0.000 0.367 153 H C -2.024 173.187 175.328 -0.196 0.000 1.211 153 H CA -0.761 55.150 56.048 -0.227 0.000 1.139 153 H CB 1.229 30.923 29.762 -0.113 0.000 1.838 153 H HN 0.635 nan 8.280 nan 0.000 0.550 154 Y N 1.416 121.710 120.300 -0.010 0.000 2.397 154 Y HA 0.228 4.786 4.550 0.013 0.000 0.335 154 Y C 1.189 177.074 175.900 -0.025 0.000 1.213 154 Y CA 0.359 58.426 58.100 -0.054 0.000 1.391 154 Y CB 0.927 39.380 38.460 -0.012 0.000 1.293 154 Y HN 0.650 nan 8.280 nan 0.000 0.557 155 T N 1.461 116.081 114.554 0.110 0.000 2.821 155 T HA 0.475 4.834 4.350 0.014 0.000 0.307 155 T C 0.057 174.800 174.700 0.072 0.000 1.034 155 T CA -0.778 61.368 62.100 0.075 0.000 0.953 155 T CB 0.065 68.934 68.868 0.002 0.000 0.968 155 T HN 0.636 nan 8.240 nan 0.000 0.462 156 L N 1.648 122.916 121.223 0.075 0.000 2.741 156 L HA 0.249 4.597 4.340 0.014 0.000 0.237 156 L C 0.946 177.830 176.870 0.025 0.000 1.178 156 L CA -0.652 54.211 54.840 0.038 0.000 0.973 156 L CB -0.524 41.557 42.059 0.037 0.000 1.255 156 L HN 0.695 nan 8.230 nan 0.000 0.498 157 E N 0.000 120.218 120.200 0.029 0.000 2.725 157 E HA 0.000 4.358 4.350 0.014 0.000 0.291 157 E CA 0.000 56.413 56.400 0.021 0.000 0.976 157 E CB 0.000 29.715 29.700 0.026 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440