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 2i3t_1_G DATA FIRST_RESID 1 DATA SEQUENCE MQIVQIEQAP KDYISDIKII PSKSLLLITS WDGSLTVYKF DIQAKNVDLL DATA SEQUENCE QSLRYKHPLL CCNFIDNTDL QIYVGTVQGE ILKVDLIGSP SFQALTNNEA DATA SEQUENCE NLGICRICKY GDDKLIAASW DGLIEVIDPR NYGDGVIAVK NLNSNNTKVK DATA SEQUENCE NKIFTMDTNS SRLIVGMNNS QVQWFRLPLC EDDNGTIEES GLKYQIRDVA DATA SEQUENCE LLPKEQEGYA CSSIDGRVAV EFFDDXXXXX XSSKRFAFRC HRLNLKDTNL DATA SEQUENCE AYPVNSIEFS PRHKFLYTAG SDGIISCWNL QTRKKIKNFA KFNEDSVVKI DATA SEQUENCE ACSDNILCLA TSDDTFKTNA AIDQTIELNA SSIYIIFDYE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.413 176.300 0.189 0.000 1.140 1 M CA 0.000 55.417 55.300 0.195 0.000 0.988 1 M CB 0.000 32.724 32.600 0.207 0.000 1.302 2 Q N 4.651 124.589 119.800 0.230 0.000 2.305 2 Q HA 0.640 4.980 4.340 0.001 0.000 0.271 2 Q C -1.620 174.540 176.000 0.267 0.000 1.046 2 Q CA -0.563 55.369 55.803 0.216 0.000 0.798 2 Q CB 2.400 31.242 28.738 0.174 0.000 1.286 2 Q HN 0.829 nan 8.270 nan 0.000 0.435 3 I N 4.037 124.738 120.570 0.218 0.000 2.312 3 I HA 0.315 4.485 4.170 0.001 0.000 0.290 3 I C -0.368 175.893 176.117 0.240 0.000 1.008 3 I CA -0.783 60.647 61.300 0.217 0.000 1.226 3 I CB 1.499 39.626 38.000 0.213 0.000 1.371 3 I HN 0.315 nan 8.210 nan 0.000 0.468 4 V N 6.901 126.971 119.914 0.259 0.000 2.444 4 V HA 0.400 4.520 4.120 0.001 0.000 0.294 4 V C -0.376 175.811 176.094 0.154 0.000 1.022 4 V CA -0.396 62.038 62.300 0.224 0.000 0.850 4 V CB 1.767 33.747 31.823 0.262 0.000 0.992 4 V HN 0.882 nan 8.190 nan 0.000 0.426 5 Q N 5.473 125.331 119.800 0.097 0.000 2.293 5 Q HA 0.493 4.833 4.340 0.001 0.000 0.251 5 Q C -0.651 175.249 176.000 -0.167 0.000 0.930 5 Q CA -0.491 55.213 55.803 -0.166 0.000 0.893 5 Q CB 1.309 29.874 28.738 -0.290 0.000 1.215 5 Q HN 0.851 nan 8.270 nan 0.000 0.425 6 I N 3.903 124.309 120.570 -0.274 0.000 2.441 6 I HA -0.015 4.155 4.170 0.001 0.000 0.287 6 I C 0.861 176.897 176.117 -0.135 0.000 1.049 6 I CA -0.312 60.880 61.300 -0.180 0.000 1.381 6 I CB 1.117 38.931 38.000 -0.309 0.000 1.409 6 I HN 0.806 nan 8.210 nan 0.000 0.523 7 E N 3.897 124.078 120.200 -0.031 0.000 2.190 7 E HA -0.057 4.293 4.350 0.001 0.000 0.191 7 E C 0.190 176.805 176.600 0.025 0.000 0.978 7 E CA 0.786 57.178 56.400 -0.012 0.000 0.839 7 E CB 0.089 29.796 29.700 0.012 0.000 0.787 7 E HN 0.607 nan 8.360 nan 0.000 0.473 8 Q N 0.815 120.671 119.800 0.093 0.000 2.810 8 Q HA 0.507 4.848 4.340 0.001 0.000 0.236 8 Q C -0.678 175.444 176.000 0.203 0.000 1.278 8 Q CA -0.231 55.648 55.803 0.127 0.000 1.065 8 Q CB 1.296 30.113 28.738 0.131 0.000 1.364 8 Q HN 0.013 nan 8.270 nan 0.000 0.570 9 A N 1.773 124.658 122.820 0.108 0.000 2.355 9 A HA 0.803 5.124 4.320 0.001 0.000 0.324 9 A C -2.478 175.157 177.584 0.085 0.000 1.117 9 A CA -1.932 50.173 52.037 0.113 0.000 0.785 9 A CB 0.704 19.698 19.000 -0.010 0.000 1.254 9 A HN 0.296 nan 8.150 nan 0.000 0.453 10 P HA 0.119 nan 4.420 nan 0.000 0.267 10 P C 0.350 177.694 177.300 0.073 0.000 1.200 10 P CA -0.159 62.997 63.100 0.094 0.000 0.772 10 P CB 0.629 32.401 31.700 0.120 0.000 0.855 11 K N 0.569 121.013 120.400 0.073 0.000 2.186 11 K HA 0.033 4.353 4.320 0.001 0.000 0.202 11 K C 0.668 177.318 176.600 0.082 0.000 1.052 11 K CA 0.751 57.075 56.287 0.062 0.000 0.965 11 K CB -0.158 32.375 32.500 0.056 0.000 0.746 11 K HN 0.531 nan 8.250 nan 0.000 0.457 12 D N 0.119 120.589 120.400 0.118 0.000 2.371 12 D HA -0.069 4.572 4.640 0.001 0.000 0.242 12 D C -0.394 176.035 176.300 0.216 0.000 1.218 12 D CA -0.184 53.918 54.000 0.170 0.000 0.945 12 D CB 0.359 41.289 40.800 0.216 0.000 1.137 12 D HN -0.113 nan 8.370 nan 0.000 0.464 13 Y N 0.888 121.247 120.300 0.098 0.000 2.811 13 Y HA 0.022 4.572 4.550 0.001 0.000 0.334 13 Y C 0.264 176.323 175.900 0.265 0.000 1.247 13 Y CA 0.704 58.860 58.100 0.093 0.000 1.526 13 Y CB 0.214 38.573 38.460 -0.169 0.000 1.284 13 Y HN 0.177 nan 8.280 nan 0.000 0.586 14 I N 5.592 126.242 120.570 0.133 0.000 2.359 14 I HA 0.098 4.268 4.170 0.001 0.000 0.294 14 I C 0.746 177.087 176.117 0.374 0.000 0.987 14 I CA -0.008 61.425 61.300 0.222 0.000 1.225 14 I CB 1.612 39.635 38.000 0.039 0.000 1.366 14 I HN 0.792 nan 8.210 nan 0.000 0.466 15 S N 2.380 118.328 115.700 0.414 0.000 2.497 15 S HA 0.206 4.676 4.470 0.001 0.000 0.218 15 S C 0.188 174.919 174.600 0.218 0.000 1.023 15 S CA -0.112 58.326 58.200 0.396 0.000 0.913 15 S CB 0.337 63.714 63.200 0.296 0.000 0.800 15 S HN 0.688 nan 8.310 nan 0.000 0.505 16 D N -0.407 120.084 120.400 0.151 0.000 2.663 16 D HA 0.543 5.184 4.640 0.001 0.000 0.233 16 D C -1.895 174.456 176.300 0.085 0.000 1.240 16 D CA -0.470 53.595 54.000 0.108 0.000 0.774 16 D CB 1.814 42.671 40.800 0.094 0.000 1.443 16 D HN 0.214 nan 8.370 nan 0.000 0.441 17 I N 1.901 122.511 120.570 0.067 0.000 2.571 17 I HA 0.344 4.515 4.170 0.001 0.000 0.289 17 I C -0.627 175.534 176.117 0.073 0.000 1.115 17 I CA -0.784 60.545 61.300 0.049 0.000 1.045 17 I CB 1.886 39.878 38.000 -0.014 0.000 1.238 17 I HN -0.084 nan 8.210 nan 0.000 0.424 18 K N 6.883 127.351 120.400 0.114 0.000 2.443 18 K HA 0.643 4.964 4.320 0.001 0.000 0.252 18 K C -1.030 175.677 176.600 0.179 0.000 0.933 18 K CA -0.570 55.829 56.287 0.187 0.000 0.792 18 K CB 2.964 35.643 32.500 0.298 0.000 1.185 18 K HN 0.523 nan 8.250 nan 0.000 0.425 19 I N 3.810 124.496 120.570 0.194 0.000 2.359 19 I HA 0.397 4.568 4.170 0.001 0.000 0.294 19 I C 0.285 176.499 176.117 0.162 0.000 0.987 19 I CA -0.761 60.638 61.300 0.164 0.000 1.225 19 I CB 1.170 39.240 38.000 0.116 0.000 1.366 19 I HN 0.366 nan 8.210 nan 0.000 0.466 20 I N 8.437 128.997 120.570 -0.016 0.000 2.479 20 I HA 0.199 4.369 4.170 0.001 0.000 0.279 20 I C -1.345 174.757 176.117 -0.024 0.000 1.102 20 I CA -1.562 59.592 61.300 -0.244 0.000 1.196 20 I CB 0.626 38.229 38.000 -0.662 0.000 1.427 20 I HN 0.402 nan 8.210 nan 0.000 0.503 21 P HA -0.268 nan 4.420 nan 0.000 0.216 21 P C 1.607 178.950 177.300 0.072 0.000 1.157 21 P CA 1.888 65.087 63.100 0.164 0.000 0.880 21 P CB 0.099 31.902 31.700 0.172 0.000 0.791 22 S N 0.297 116.023 115.700 0.045 0.000 2.374 22 S HA -0.167 4.304 4.470 0.001 0.000 0.227 22 S C 1.614 176.190 174.600 -0.041 0.000 1.037 22 S CA 1.497 59.706 58.200 0.015 0.000 1.024 22 S CB -0.889 62.326 63.200 0.025 0.000 0.861 22 S HN 0.132 nan 8.310 nan 0.000 0.456 23 K N 0.802 121.141 120.400 -0.101 0.000 2.373 23 K HA 0.433 4.753 4.320 0.001 0.000 0.202 23 K C 0.407 176.843 176.600 -0.272 0.000 1.025 23 K CA 0.285 56.479 56.287 -0.156 0.000 1.115 23 K CB 0.188 32.589 32.500 -0.165 0.000 0.858 23 K HN 0.273 nan 8.250 nan 0.000 0.525 24 S N 0.599 116.097 115.700 -0.336 0.000 3.581 24 S HA -0.177 4.294 4.470 0.001 0.000 0.354 24 S C -0.027 173.911 174.600 -1.103 0.000 1.059 24 S CA 0.466 58.106 58.200 -0.934 0.000 1.060 24 S CB -1.569 61.133 63.200 -0.830 0.000 0.908 24 S HN 0.281 nan 8.310 nan 0.000 0.475 25 L N 0.051 121.002 121.223 -0.453 0.000 2.358 25 L HA 0.793 5.133 4.340 0.001 0.000 0.268 25 L C -0.076 176.830 176.870 0.060 0.000 1.032 25 L CA -0.979 53.733 54.840 -0.212 0.000 0.805 25 L CB 1.162 43.103 42.059 -0.196 0.000 1.253 25 L HN 0.200 nan 8.230 nan 0.000 0.452 26 L N 2.219 123.524 121.223 0.136 0.000 2.441 26 L HA 0.492 4.832 4.340 0.001 0.000 0.270 26 L C -1.029 175.949 176.870 0.179 0.000 0.973 26 L CA -0.014 54.949 54.840 0.204 0.000 0.842 26 L CB 1.621 43.843 42.059 0.272 0.000 1.239 26 L HN 0.339 nan 8.230 nan 0.000 0.406 27 L N 6.134 127.434 121.223 0.128 0.000 2.295 27 L HA 0.592 4.933 4.340 0.001 0.000 0.285 27 L C -0.655 176.305 176.870 0.150 0.000 1.035 27 L CA -0.452 54.467 54.840 0.132 0.000 0.806 27 L CB 1.547 43.678 42.059 0.121 0.000 1.214 27 L HN 0.517 nan 8.230 nan 0.000 0.426 28 I N 2.435 123.109 120.570 0.174 0.000 2.534 28 I HA 0.277 4.447 4.170 0.001 0.000 0.288 28 I C -0.186 176.018 176.117 0.145 0.000 1.077 28 I CA -0.386 61.010 61.300 0.161 0.000 1.051 28 I CB 2.568 40.691 38.000 0.206 0.000 1.234 28 I HN 0.576 nan 8.210 nan 0.000 0.425 29 T N 1.450 116.079 114.554 0.124 0.000 2.824 29 T HA 0.602 4.953 4.350 0.001 0.000 0.280 29 T C -0.347 174.435 174.700 0.136 0.000 0.995 29 T CA -0.662 61.504 62.100 0.110 0.000 1.009 29 T CB 2.069 70.980 68.868 0.071 0.000 0.955 29 T HN 0.464 nan 8.240 nan 0.000 0.452 30 S N 0.769 116.551 115.700 0.137 0.000 2.689 30 S HA 0.487 4.957 4.470 0.001 0.000 0.306 30 S C -0.466 174.253 174.600 0.197 0.000 1.104 30 S CA -0.929 57.401 58.200 0.216 0.000 0.973 30 S CB 0.886 64.205 63.200 0.197 0.000 1.121 30 S HN 0.843 nan 8.310 nan 0.000 0.523 31 W N 1.083 122.464 121.300 0.135 0.000 3.180 31 W HA 0.148 4.809 4.660 0.001 0.000 0.254 31 W C 1.302 177.863 176.519 0.069 0.000 1.318 31 W CA 0.210 57.614 57.345 0.099 0.000 1.608 31 W CB 0.025 29.543 29.460 0.097 0.000 1.124 31 W HN 0.795 nan 8.180 nan 0.000 0.694 32 D N -1.466 119.081 120.400 0.245 0.000 2.340 32 D HA 0.118 4.758 4.640 0.001 0.000 0.220 32 D C 1.873 178.228 176.300 0.091 0.000 1.039 32 D CA 0.767 54.860 54.000 0.155 0.000 0.866 32 D CB -0.432 40.447 40.800 0.131 0.000 0.913 32 D HN 0.128 nan 8.370 nan 0.000 0.523 33 G N 0.080 108.921 108.800 0.068 0.000 2.157 33 G HA2 -0.252 3.709 3.960 0.001 0.000 0.239 33 G HA3 -0.252 3.709 3.960 0.001 0.000 0.239 33 G C 0.281 175.208 174.900 0.044 0.000 0.982 33 G CA 0.347 45.462 45.100 0.025 0.000 0.650 33 G HN 0.838 nan 8.290 nan 0.000 0.527 34 S N -0.659 115.090 115.700 0.081 0.000 2.617 34 S HA 0.801 5.272 4.470 0.001 0.000 0.283 34 S C -0.431 174.246 174.600 0.129 0.000 1.189 34 S CA -0.574 57.696 58.200 0.116 0.000 1.036 34 S CB 2.415 65.676 63.200 0.102 0.000 1.014 34 S HN 1.500 nan 8.310 nan 0.000 0.522 35 L N 2.490 123.813 121.223 0.166 0.000 2.345 35 L HA 0.592 4.933 4.340 0.001 0.000 0.274 35 L C -0.220 176.697 176.870 0.078 0.000 0.999 35 L CA -0.001 54.923 54.840 0.141 0.000 0.849 35 L CB 1.460 43.631 42.059 0.186 0.000 1.220 35 L HN 0.996 nan 8.230 nan 0.000 0.422 36 T N 4.042 118.634 114.554 0.062 0.000 2.794 36 T HA 0.699 5.050 4.350 0.001 0.000 0.280 36 T C -0.757 173.902 174.700 -0.069 0.000 0.987 36 T CA -0.469 61.603 62.100 -0.048 0.000 0.993 36 T CB 1.098 69.921 68.868 -0.076 0.000 0.939 36 T HN 0.357 nan 8.240 nan 0.000 0.449 37 V N 6.339 126.142 119.914 -0.185 0.000 2.370 37 V HA 0.484 4.604 4.120 0.001 0.000 0.283 37 V C -0.922 175.036 176.094 -0.226 0.000 1.023 37 V CA -0.682 61.552 62.300 -0.110 0.000 0.857 37 V CB 0.420 32.186 31.823 -0.095 0.000 0.985 37 V HN 0.878 nan 8.190 nan 0.000 0.443 38 Y N 3.032 123.333 120.300 0.002 0.000 2.602 38 Y HA 0.711 5.261 4.550 0.001 0.000 0.330 38 Y C 0.270 176.167 175.900 -0.005 0.000 1.114 38 Y CA -1.137 56.974 58.100 0.018 0.000 1.182 38 Y CB 1.340 39.836 38.460 0.061 0.000 1.305 38 Y HN 0.300 nan 8.280 nan 0.000 0.502 39 K N 2.085 122.591 120.400 0.178 0.000 2.471 39 K HA 0.393 4.713 4.320 0.001 0.000 0.252 39 K C -1.832 174.832 176.600 0.107 0.000 0.938 39 K CA -0.547 55.740 56.287 0.000 0.000 0.796 39 K CB 1.091 33.565 32.500 -0.044 0.000 1.161 39 K HN 0.595 nan 8.250 nan 0.000 0.425 40 F N 0.364 120.382 119.950 0.112 0.000 2.579 40 F HA 0.671 5.198 4.527 0.001 0.000 0.324 40 F C -0.518 175.380 175.800 0.163 0.000 1.058 40 F CA -1.342 56.763 58.000 0.174 0.000 0.944 40 F CB 1.308 40.429 39.000 0.202 0.000 1.245 40 F HN 0.264 nan 8.300 nan 0.000 0.477 41 D N 2.820 123.507 120.400 0.478 0.000 2.542 41 D HA 0.253 4.893 4.640 0.001 0.000 0.252 41 D C 1.090 177.519 176.300 0.216 0.000 1.222 41 D CA -0.594 53.567 54.000 0.268 0.000 0.895 41 D CB 1.167 42.016 40.800 0.082 0.000 1.207 41 D HN 0.576 nan 8.370 nan 0.000 0.558 42 I N 1.411 122.195 120.570 0.357 0.000 2.264 42 I HA -0.221 3.949 4.170 0.001 0.000 0.248 42 I C 1.399 177.501 176.117 -0.025 0.000 1.111 42 I CA 1.255 62.699 61.300 0.240 0.000 1.382 42 I CB -1.105 37.084 38.000 0.316 0.000 1.060 42 I HN 0.372 nan 8.210 nan 0.000 0.418 43 Q N 2.044 121.845 119.800 0.002 0.000 1.990 43 Q HA 0.006 4.347 4.340 0.001 0.000 0.200 43 Q C 2.495 178.437 176.000 -0.097 0.000 0.980 43 Q CA 2.122 57.907 55.803 -0.031 0.000 0.832 43 Q CB -0.692 28.045 28.738 -0.002 0.000 0.897 43 Q HN 0.664 nan 8.270 nan 0.000 0.427 44 A N 0.622 123.382 122.820 -0.100 0.000 2.066 44 A HA -0.066 4.255 4.320 0.001 0.000 0.218 44 A C 0.591 178.036 177.584 -0.231 0.000 1.157 44 A CA 0.899 52.866 52.037 -0.117 0.000 0.670 44 A CB -0.054 18.909 19.000 -0.061 0.000 0.804 44 A HN 0.327 nan 8.150 nan 0.000 0.453 45 K N -0.446 119.667 120.400 -0.478 0.000 3.167 45 K HA -0.134 4.186 4.320 0.001 0.000 0.272 45 K C -0.429 175.883 176.600 -0.481 0.000 1.137 45 K CA 1.032 56.740 56.287 -0.966 0.000 0.800 45 K CB -1.799 30.348 32.500 -0.589 0.000 1.253 45 K HN 0.947 nan 8.250 nan 0.000 0.497 46 N N -1.308 117.283 118.700 -0.181 0.000 2.405 46 N HA 0.662 5.403 4.740 0.001 0.000 0.285 46 N C -1.313 174.334 175.510 0.229 0.000 1.262 46 N CA -0.729 52.357 53.050 0.060 0.000 0.773 46 N CB 2.425 40.930 38.487 0.030 0.000 1.490 46 N HN -0.031 nan 8.380 nan 0.000 0.486 47 V N 0.060 120.105 119.914 0.218 0.000 2.686 47 V HA 0.448 4.569 4.120 0.001 0.000 0.306 47 V C -1.757 174.458 176.094 0.202 0.000 1.065 47 V CA -0.588 61.865 62.300 0.254 0.000 0.894 47 V CB 1.778 33.742 31.823 0.234 0.000 1.004 47 V HN 0.771 nan 8.190 nan 0.000 0.424 48 D N 5.004 125.526 120.400 0.202 0.000 2.498 48 D HA 0.347 4.987 4.640 0.001 0.000 0.247 48 D C -0.353 176.042 176.300 0.158 0.000 1.070 48 D CA -0.239 53.852 54.000 0.153 0.000 0.842 48 D CB 2.708 43.553 40.800 0.075 0.000 1.361 48 D HN 0.653 nan 8.370 nan 0.000 0.484 49 L N 2.640 123.918 121.223 0.090 0.000 2.455 49 L HA -0.016 4.325 4.340 0.001 0.000 0.272 49 L C 0.392 177.180 176.870 -0.136 0.000 1.174 49 L CA -0.111 54.634 54.840 -0.158 0.000 0.869 49 L CB 0.546 42.500 42.059 -0.176 0.000 1.130 49 L HN 0.343 nan 8.230 nan 0.000 0.474 50 L N 3.549 124.655 121.223 -0.196 0.000 2.362 50 L HA 0.327 4.668 4.340 0.001 0.000 0.204 50 L C 0.481 177.271 176.870 -0.134 0.000 1.060 50 L CA 0.977 55.742 54.840 -0.125 0.000 0.827 50 L CB 0.041 42.037 42.059 -0.106 0.000 1.027 50 L HN 0.784 nan 8.230 nan 0.000 0.474 51 Q N -2.255 117.437 119.800 -0.180 0.000 2.782 51 Q HA 0.462 4.803 4.340 0.001 0.000 0.308 51 Q C -1.684 174.222 176.000 -0.156 0.000 0.883 51 Q CA -0.520 55.199 55.803 -0.140 0.000 0.755 51 Q CB 2.027 30.695 28.738 -0.116 0.000 1.454 51 Q HN -0.098 nan 8.270 nan 0.000 0.452 52 S N 0.840 116.482 115.700 -0.098 0.000 2.584 52 S HA 0.543 5.013 4.470 0.001 0.000 0.280 52 S C -1.973 172.625 174.600 -0.003 0.000 1.162 52 S CA -0.542 57.623 58.200 -0.058 0.000 0.951 52 S CB 0.690 63.855 63.200 -0.058 0.000 1.108 52 S HN 0.461 nan 8.310 nan 0.000 0.464 53 L N 4.237 125.494 121.223 0.056 0.000 2.346 53 L HA 0.675 5.015 4.340 0.001 0.000 0.276 53 L C 0.149 177.208 176.870 0.315 0.000 1.006 53 L CA -0.842 54.088 54.840 0.150 0.000 0.817 53 L CB 2.005 44.073 42.059 0.014 0.000 1.272 53 L HN 0.572 nan 8.230 nan 0.000 0.421 54 R N 1.647 122.331 120.500 0.307 0.000 2.494 54 R HA 0.460 4.801 4.340 0.001 0.000 0.305 54 R C -1.650 174.752 176.300 0.171 0.000 0.959 54 R CA -0.540 55.681 56.100 0.201 0.000 0.864 54 R CB 1.868 32.228 30.300 0.101 0.000 1.159 54 R HN 0.487 nan 8.270 nan 0.000 0.446 55 Y N 2.574 122.721 120.300 -0.255 0.000 2.567 55 Y HA 0.194 4.745 4.550 0.001 0.000 0.333 55 Y C 0.891 176.612 175.900 -0.298 0.000 1.106 55 Y CA -0.903 56.894 58.100 -0.505 0.000 1.157 55 Y CB 1.523 39.362 38.460 -1.034 0.000 1.277 55 Y HN 0.609 nan 8.280 nan 0.000 0.490 56 K N 0.376 120.130 120.400 -1.076 0.000 2.209 56 K HA -0.058 4.263 4.320 0.001 0.000 0.204 56 K C -0.455 175.846 176.600 -0.499 0.000 1.048 56 K CA 1.439 57.254 56.287 -0.786 0.000 0.940 56 K CB -0.280 31.650 32.500 -0.951 0.000 0.729 56 K HN 0.670 nan 8.250 nan 0.000 0.451 57 H N 0.762 119.574 119.070 -0.429 0.000 2.616 57 H HA 0.322 4.878 4.556 0.001 0.000 0.353 57 H C -2.565 172.719 175.328 -0.073 0.000 1.170 57 H CA -3.060 52.901 56.048 -0.145 0.000 1.212 57 H CB 1.622 31.347 29.762 -0.062 0.000 1.653 57 H HN -0.085 nan 8.280 nan 0.000 0.537 58 P HA -0.019 nan 4.420 nan 0.000 0.268 58 P C -0.640 176.482 177.300 -0.296 0.000 1.204 58 P CA 0.258 63.249 63.100 -0.181 0.000 0.768 58 P CB 0.586 32.074 31.700 -0.354 0.000 0.842 59 L N 4.084 125.145 121.223 -0.270 0.000 2.276 59 L HA 0.277 4.618 4.340 0.001 0.000 0.286 59 L C 1.371 178.031 176.870 -0.350 0.000 1.061 59 L CA -0.339 54.357 54.840 -0.240 0.000 0.807 59 L CB 0.748 42.745 42.059 -0.103 0.000 1.177 59 L HN 0.381 nan 8.230 nan 0.000 0.429 60 L N 2.940 123.965 121.223 -0.330 0.000 2.556 60 L HA 0.170 4.510 4.340 0.001 0.000 0.226 60 L C 0.393 177.205 176.870 -0.097 0.000 1.089 60 L CA 0.118 54.791 54.840 -0.278 0.000 0.864 60 L CB 0.348 42.191 42.059 -0.360 0.000 1.067 60 L HN 0.823 nan 8.230 nan 0.000 0.477 61 C N -3.009 116.246 119.300 -0.075 0.000 3.216 61 C HA 0.695 5.155 4.460 0.001 0.000 0.346 61 C C -0.710 174.291 174.990 0.019 0.000 1.384 61 C CA -1.619 57.394 59.018 -0.008 0.000 1.208 61 C CB 1.152 28.878 27.740 -0.022 0.000 1.483 61 C HN 0.371 nan 8.230 nan 0.000 0.453 62 C N 0.851 120.185 119.300 0.057 0.000 3.312 62 C HA 0.954 5.415 4.460 0.001 0.000 0.332 62 C C -1.374 173.689 174.990 0.122 0.000 1.340 62 C CA -0.147 58.929 59.018 0.098 0.000 1.265 62 C CB 1.175 28.987 27.740 0.121 0.000 1.563 62 C HN 1.425 nan 8.230 nan 0.000 0.471 63 N N -0.785 118.016 118.700 0.168 0.000 3.227 63 N HA 0.773 5.513 4.740 0.001 0.000 0.241 63 N C -1.754 173.912 175.510 0.261 0.000 1.480 63 N CA -0.076 53.062 53.050 0.146 0.000 0.886 63 N CB 2.062 40.536 38.487 -0.021 0.000 1.406 63 N HN 1.106 nan 8.380 nan 0.000 0.514 64 F N -0.593 119.428 119.950 0.118 0.000 2.662 64 F HA 0.742 5.269 4.527 0.001 0.000 0.312 64 F C -1.259 174.610 175.800 0.115 0.000 1.113 64 F CA -0.921 57.159 58.000 0.134 0.000 0.951 64 F CB 1.099 40.148 39.000 0.081 0.000 1.344 64 F HN 0.187 nan 8.300 nan 0.000 0.462 65 I N 1.452 122.195 120.570 0.288 0.000 2.418 65 I HA 0.302 4.472 4.170 0.001 0.000 0.287 65 I C -1.207 175.083 176.117 0.287 0.000 1.008 65 I CA -0.286 61.121 61.300 0.179 0.000 1.104 65 I CB 1.807 39.894 38.000 0.145 0.000 1.264 65 I HN 0.717 nan 8.210 nan 0.000 0.438 66 D N 3.871 124.441 120.400 0.283 0.000 2.957 66 D HA 0.107 4.747 4.640 0.001 0.000 0.352 66 D C 0.884 177.263 176.300 0.132 0.000 1.352 66 D CA -0.249 53.888 54.000 0.229 0.000 0.831 66 D CB 0.293 41.276 40.800 0.305 0.000 1.147 66 D HN 0.506 nan 8.370 nan 0.000 0.467 67 N N -0.883 117.875 118.700 0.095 0.000 2.354 67 N HA -0.081 4.659 4.740 0.001 0.000 0.179 67 N C 1.047 176.584 175.510 0.045 0.000 1.021 67 N CA 1.893 54.979 53.050 0.061 0.000 0.887 67 N CB 0.021 38.533 38.487 0.043 0.000 0.974 67 N HN 0.308 nan 8.380 nan 0.000 0.437 68 T N -5.259 109.322 114.554 0.044 0.000 3.824 68 T HA 0.132 4.482 4.350 0.001 0.000 0.274 68 T C -1.045 173.669 174.700 0.023 0.000 0.906 68 T CA -0.346 61.771 62.100 0.028 0.000 1.170 68 T CB -0.211 68.669 68.868 0.020 0.000 1.047 68 T HN -0.076 nan 8.240 nan 0.000 0.421 69 D N 2.111 122.527 120.400 0.027 0.000 2.233 69 D HA 0.592 5.233 4.640 0.001 0.000 0.240 69 D C -0.795 175.525 176.300 0.033 0.000 1.074 69 D CA -0.475 53.535 54.000 0.017 0.000 0.838 69 D CB 1.692 42.498 40.800 0.010 0.000 1.124 69 D HN 0.302 nan 8.370 nan 0.000 0.475 70 L N 3.522 124.755 121.223 0.017 0.000 2.477 70 L HA 0.156 4.496 4.340 0.001 0.000 0.272 70 L C -0.445 176.438 176.870 0.021 0.000 1.157 70 L CA 0.476 55.334 54.840 0.030 0.000 0.889 70 L CB -0.066 41.976 42.059 -0.027 0.000 1.158 70 L HN 0.386 nan 8.230 nan 0.000 0.473 71 Q N 5.643 125.490 119.800 0.078 0.000 2.292 71 Q HA 0.549 4.890 4.340 0.001 0.000 0.270 71 Q C -1.225 174.804 176.000 0.048 0.000 1.024 71 Q CA -0.708 55.101 55.803 0.011 0.000 0.768 71 Q CB 1.837 30.599 28.738 0.040 0.000 1.250 71 Q HN 0.605 nan 8.270 nan 0.000 0.447 72 I N 2.514 123.015 120.570 -0.114 0.000 2.498 72 I HA 0.489 4.659 4.170 0.001 0.000 0.301 72 I C -1.031 174.919 176.117 -0.278 0.000 0.984 72 I CA -1.075 60.203 61.300 -0.037 0.000 1.204 72 I CB 1.091 39.078 38.000 -0.022 0.000 1.362 72 I HN 0.596 nan 8.210 nan 0.000 0.471 73 Y N 3.697 124.030 120.300 0.054 0.000 2.512 73 Y HA 0.663 5.214 4.550 0.001 0.000 0.348 73 Y C -0.241 175.675 175.900 0.028 0.000 0.990 73 Y CA -0.908 57.207 58.100 0.026 0.000 1.033 73 Y CB 2.173 40.639 38.460 0.009 0.000 1.259 73 Y HN 0.287 nan 8.280 nan 0.000 0.461 74 V N -1.028 118.981 119.914 0.157 0.000 3.130 74 V HA 1.074 5.194 4.120 0.001 0.000 0.310 74 V C -0.471 175.619 176.094 -0.006 0.000 1.158 74 V CA -0.977 61.363 62.300 0.068 0.000 1.029 74 V CB 1.772 33.630 31.823 0.059 0.000 1.057 74 V HN 0.956 nan 8.190 nan 0.000 0.436 75 G N 0.673 109.433 108.800 -0.066 0.000 2.513 75 G HA2 0.696 4.656 3.960 0.001 0.000 0.317 75 G HA3 0.696 4.656 3.960 0.001 0.000 0.317 75 G C -0.327 174.464 174.900 -0.182 0.000 1.277 75 G CA -0.016 45.008 45.100 -0.126 0.000 0.955 75 G HN 1.374 nan 8.290 nan 0.000 0.484 76 T N -1.289 113.157 114.554 -0.179 0.000 2.952 76 T HA 0.413 4.763 4.350 0.001 0.000 0.286 76 T C 1.492 176.037 174.700 -0.259 0.000 1.024 76 T CA -0.130 61.868 62.100 -0.170 0.000 1.029 76 T CB 1.475 70.347 68.868 0.006 0.000 1.094 76 T HN 0.613 nan 8.240 nan 0.000 0.515 77 V N 0.240 119.974 119.914 -0.301 0.000 2.759 77 V HA -0.084 4.036 4.120 0.001 0.000 0.256 77 V C 2.496 178.473 176.094 -0.195 0.000 1.080 77 V CA 0.962 63.071 62.300 -0.318 0.000 1.101 77 V CB -1.204 30.469 31.823 -0.251 0.000 0.698 77 V HN 0.756 nan 8.190 nan 0.000 0.477 78 Q N 0.741 120.435 119.800 -0.176 0.000 2.472 78 Q HA 0.145 4.485 4.340 0.001 0.000 0.208 78 Q C 1.851 177.804 176.000 -0.077 0.000 0.958 78 Q CA 1.037 56.753 55.803 -0.145 0.000 0.932 78 Q CB 0.298 28.906 28.738 -0.216 0.000 1.007 78 Q HN 0.927 nan 8.270 nan 0.000 0.508 79 G N 1.136 109.872 108.800 -0.107 0.000 2.134 79 G HA2 -0.208 3.752 3.960 0.001 0.000 0.209 79 G HA3 -0.208 3.752 3.960 0.001 0.000 0.209 79 G C -0.380 174.482 174.900 -0.064 0.000 0.993 79 G CA -0.023 45.018 45.100 -0.098 0.000 0.669 79 G HN 0.377 nan 8.290 nan 0.000 0.519 80 E N -0.422 119.752 120.200 -0.044 0.000 2.248 80 E HA 0.712 5.063 4.350 0.001 0.000 0.272 80 E C -0.002 176.561 176.600 -0.061 0.000 1.008 80 E CA -0.828 55.555 56.400 -0.028 0.000 0.856 80 E CB 1.800 31.509 29.700 0.016 0.000 1.120 80 E HN 0.288 nan 8.360 nan 0.000 0.397 81 I N 3.065 123.614 120.570 -0.035 0.000 2.382 81 I HA 0.239 4.409 4.170 0.001 0.000 0.285 81 I C -0.813 175.324 176.117 0.034 0.000 1.007 81 I CA -0.534 60.762 61.300 -0.007 0.000 1.142 81 I CB 0.571 38.569 38.000 -0.005 0.000 1.289 81 I HN 0.248 nan 8.210 nan 0.000 0.453 82 L N 5.963 127.198 121.223 0.021 0.000 2.325 82 L HA 0.524 4.864 4.340 0.001 0.000 0.278 82 L C 0.017 176.921 176.870 0.058 0.000 1.023 82 L CA -0.794 54.059 54.840 0.023 0.000 0.811 82 L CB 1.472 43.491 42.059 -0.067 0.000 1.249 82 L HN 0.494 nan 8.230 nan 0.000 0.431 83 K N 1.762 122.145 120.400 -0.027 0.000 2.201 83 K HA 0.503 4.824 4.320 0.001 0.000 0.278 83 K C -1.074 175.353 176.600 -0.289 0.000 1.027 83 K CA -0.520 55.583 56.287 -0.307 0.000 0.909 83 K CB 1.348 33.718 32.500 -0.217 0.000 1.062 83 K HN 0.393 nan 8.250 nan 0.000 0.465 84 V N 3.784 123.461 119.914 -0.395 0.000 2.427 84 V HA 0.159 4.280 4.120 0.001 0.000 0.286 84 V C -0.402 175.489 176.094 -0.339 0.000 1.034 84 V CA -0.666 61.400 62.300 -0.390 0.000 0.893 84 V CB 1.485 33.109 31.823 -0.331 0.000 0.982 84 V HN 0.800 nan 8.190 nan 0.000 0.452 85 D N 3.772 123.964 120.400 -0.346 0.000 2.440 85 D HA 0.361 5.002 4.640 0.001 0.000 0.239 85 D C 0.675 176.830 176.300 -0.242 0.000 1.084 85 D CA -0.341 53.513 54.000 -0.244 0.000 0.843 85 D CB 1.722 42.406 40.800 -0.194 0.000 1.097 85 D HN 0.380 nan 8.370 nan 0.000 0.531 86 L N 3.871 124.980 121.223 -0.190 0.000 2.156 86 L HA -0.033 4.307 4.340 0.001 0.000 0.208 86 L C 2.128 178.920 176.870 -0.129 0.000 1.095 86 L CA 0.747 55.488 54.840 -0.164 0.000 0.770 86 L CB -0.255 41.724 42.059 -0.134 0.000 0.914 86 L HN 0.557 nan 8.230 nan 0.000 0.439 87 I N -3.076 117.427 120.570 -0.112 0.000 2.681 87 I HA 0.303 4.473 4.170 0.001 0.000 0.247 87 I C 1.569 177.638 176.117 -0.081 0.000 1.091 87 I CA 0.366 61.614 61.300 -0.087 0.000 1.442 87 I CB -0.860 37.097 38.000 -0.071 0.000 1.219 87 I HN -0.046 nan 8.210 nan 0.000 0.451 88 G N 0.639 109.390 108.800 -0.082 0.000 2.516 88 G HA2 0.412 4.372 3.960 0.001 0.000 0.276 88 G HA3 0.412 4.372 3.960 0.001 0.000 0.276 88 G C -0.747 174.107 174.900 -0.077 0.000 1.390 88 G CA -0.110 44.948 45.100 -0.070 0.000 1.050 88 G HN 0.381 nan 8.290 nan 0.000 0.519 89 S N -0.661 115.005 115.700 -0.057 0.000 2.542 89 S HA 0.684 5.154 4.470 0.001 0.000 0.293 89 S C -2.410 172.169 174.600 -0.036 0.000 1.089 89 S CA -0.998 57.173 58.200 -0.047 0.000 0.961 89 S CB 1.201 64.384 63.200 -0.027 0.000 1.062 89 S HN 0.466 nan 8.310 nan 0.000 0.483 90 P HA 0.393 nan 4.420 nan 0.000 0.272 90 P C 0.308 177.560 177.300 -0.080 0.000 1.240 90 P CA -0.516 62.576 63.100 -0.014 0.000 0.791 90 P CB 0.462 32.181 31.700 0.030 0.000 0.978 91 S N -0.981 114.656 115.700 -0.105 0.000 2.395 91 S HA 0.096 4.567 4.470 0.001 0.000 0.225 91 S C 0.288 174.511 174.600 -0.627 0.000 1.027 91 S CA 0.823 58.805 58.200 -0.363 0.000 0.965 91 S CB -0.363 62.607 63.200 -0.383 0.000 0.812 91 S HN 0.363 nan 8.310 nan 0.000 0.482 92 F N 0.851 120.768 119.950 -0.056 0.000 2.546 92 F HA 0.626 5.153 4.527 0.001 0.000 0.320 92 F C -0.038 175.711 175.800 -0.084 0.000 1.076 92 F CA -0.912 57.016 58.000 -0.120 0.000 0.928 92 F CB 1.557 40.420 39.000 -0.228 0.000 1.189 92 F HN -0.132 nan 8.300 nan 0.000 0.465 93 Q N 1.901 121.744 119.800 0.071 0.000 2.309 93 Q HA 0.644 4.985 4.340 0.001 0.000 0.254 93 Q C -1.356 174.667 176.000 0.038 0.000 0.938 93 Q CA -0.744 55.086 55.803 0.045 0.000 0.789 93 Q CB 1.911 30.655 28.738 0.011 0.000 1.313 93 Q HN 0.890 nan 8.270 nan 0.000 0.438 94 A N 4.784 127.628 122.820 0.041 0.000 2.520 94 A HA 0.297 4.617 4.320 0.001 0.000 0.245 94 A C -0.100 177.514 177.584 0.051 0.000 1.072 94 A CA -0.080 51.978 52.037 0.035 0.000 0.761 94 A CB 0.118 19.144 19.000 0.043 0.000 1.004 94 A HN 0.793 nan 8.150 nan 0.000 0.499 95 L N 2.285 123.545 121.223 0.062 0.000 2.436 95 L HA 0.319 4.660 4.340 0.001 0.000 0.265 95 L C 1.354 178.253 176.870 0.048 0.000 1.168 95 L CA -0.380 54.503 54.840 0.072 0.000 0.815 95 L CB 0.770 42.878 42.059 0.082 0.000 1.109 95 L HN 0.926 nan 8.230 nan 0.000 0.462 96 T N -2.104 112.483 114.554 0.054 0.000 2.862 96 T HA 0.246 4.596 4.350 0.001 0.000 0.276 96 T C 0.643 175.362 174.700 0.032 0.000 0.974 96 T CA -0.646 61.481 62.100 0.045 0.000 0.966 96 T CB 1.139 70.041 68.868 0.057 0.000 1.072 96 T HN 0.702 nan 8.240 nan 0.000 0.538 97 N N -0.152 118.563 118.700 0.026 0.000 2.800 97 N HA -0.169 4.571 4.740 0.001 0.000 0.250 97 N C -0.612 174.886 175.510 -0.020 0.000 1.078 97 N CA 0.616 53.671 53.050 0.007 0.000 0.804 97 N CB -1.331 37.161 38.487 0.009 0.000 1.135 97 N HN 0.784 nan 8.380 nan 0.000 0.565 98 N N 1.592 120.284 118.700 -0.014 0.000 2.401 98 N HA 0.130 4.870 4.740 0.001 0.000 0.255 98 N C 0.716 176.212 175.510 -0.022 0.000 1.110 98 N CA 0.288 53.322 53.050 -0.028 0.000 0.949 98 N CB 0.577 39.051 38.487 -0.021 0.000 1.110 98 N HN 0.172 nan 8.380 nan 0.000 0.490 99 E N 1.534 121.715 120.200 -0.031 0.000 2.478 99 E HA 0.178 4.528 4.350 0.001 0.000 0.194 99 E C 0.194 176.782 176.600 -0.020 0.000 1.045 99 E CA -0.093 56.294 56.400 -0.023 0.000 0.868 99 E CB 0.285 29.969 29.700 -0.027 0.000 0.885 99 E HN 0.663 nan 8.360 nan 0.000 0.505 100 A N 1.349 124.152 122.820 -0.030 0.000 2.511 100 A HA 0.030 4.351 4.320 0.001 0.000 0.242 100 A C 0.637 178.214 177.584 -0.012 0.000 1.069 100 A CA -0.045 51.976 52.037 -0.027 0.000 0.763 100 A CB 0.228 19.197 19.000 -0.052 0.000 1.001 100 A HN 0.151 nan 8.150 nan 0.000 0.498 101 N N 0.940 119.644 118.700 0.006 0.000 2.460 101 N HA 0.168 4.909 4.740 0.001 0.000 0.193 101 N C 0.177 175.708 175.510 0.035 0.000 1.080 101 N CA 0.372 53.433 53.050 0.019 0.000 0.869 101 N CB 0.021 38.525 38.487 0.028 0.000 1.201 101 N HN 0.619 nan 8.380 nan 0.000 0.457 102 L N 0.449 121.712 121.223 0.066 0.000 2.365 102 L HA 0.490 4.831 4.340 0.001 0.000 0.267 102 L C 1.093 177.959 176.870 -0.006 0.000 1.033 102 L CA -1.082 53.842 54.840 0.139 0.000 0.802 102 L CB 0.827 43.072 42.059 0.311 0.000 1.267 102 L HN 0.009 nan 8.230 nan 0.000 0.457 103 G N 0.927 109.658 108.800 -0.115 0.000 2.464 103 G HA2 0.088 4.048 3.960 0.001 0.000 0.231 103 G HA3 0.088 4.048 3.960 0.001 0.000 0.231 103 G C -0.106 174.370 174.900 -0.706 0.000 1.267 103 G CA -0.467 44.271 45.100 -0.604 0.000 0.863 103 G HN 0.282 nan 8.290 nan 0.000 0.559 104 I N 2.631 122.886 120.570 -0.524 0.000 2.294 104 I HA 0.058 4.229 4.170 0.001 0.000 0.295 104 I C 1.722 177.558 176.117 -0.469 0.000 1.098 104 I CA -0.831 60.235 61.300 -0.390 0.000 1.277 104 I CB 0.111 37.968 38.000 -0.238 0.000 1.434 104 I HN 0.709 nan 8.210 nan 0.000 0.498 105 C N 4.885 123.884 119.300 -0.502 0.000 2.495 105 C HA 0.296 4.757 4.460 0.001 0.000 0.275 105 C C 1.090 176.021 174.990 -0.098 0.000 1.392 105 C CA -0.017 58.803 59.018 -0.330 0.000 1.766 105 C CB -0.543 27.092 27.740 -0.175 0.000 1.933 105 C HN 0.733 nan 8.230 nan 0.000 0.519 106 R N -0.438 120.007 120.500 -0.091 0.000 2.594 106 R HA 0.711 5.051 4.340 0.001 0.000 0.265 106 R C -1.788 174.479 176.300 -0.056 0.000 1.070 106 R CA -0.471 55.607 56.100 -0.037 0.000 0.909 106 R CB 1.043 31.347 30.300 0.006 0.000 1.243 106 R HN 0.414 nan 8.270 nan 0.000 0.455 107 I N 3.030 123.577 120.570 -0.039 0.000 2.439 107 I HA 0.417 4.587 4.170 0.001 0.000 0.283 107 I C -0.630 175.458 176.117 -0.048 0.000 1.023 107 I CA -0.653 60.615 61.300 -0.053 0.000 1.100 107 I CB 1.653 39.631 38.000 -0.037 0.000 1.238 107 I HN 0.488 nan 8.210 nan 0.000 0.445 108 C N 4.169 123.429 119.300 -0.066 0.000 2.401 108 C HA 0.449 4.910 4.460 0.001 0.000 0.356 108 C C 0.443 175.392 174.990 -0.068 0.000 1.192 108 C CA -0.840 58.141 59.018 -0.061 0.000 2.028 108 C CB 1.623 29.331 27.740 -0.054 0.000 2.344 108 C HN 0.587 nan 8.230 nan 0.000 0.525 109 K N 0.947 121.308 120.400 -0.064 0.000 2.412 109 K HA 0.109 4.429 4.320 0.001 0.000 0.281 109 K C -0.888 175.746 176.600 0.057 0.000 1.027 109 K CA 0.475 56.732 56.287 -0.050 0.000 0.989 109 K CB -0.053 32.405 32.500 -0.069 0.000 0.935 109 K HN 0.767 nan 8.250 nan 0.000 0.475 110 Y N 4.717 124.960 120.300 -0.095 0.000 2.748 110 Y HA 0.355 4.905 4.550 0.001 0.000 0.359 110 Y C 0.411 176.277 175.900 -0.057 0.000 1.030 110 Y CA -0.045 58.011 58.100 -0.073 0.000 1.169 110 Y CB 0.190 38.598 38.460 -0.088 0.000 1.127 110 Y HN 0.922 nan 8.280 nan 0.000 0.644 111 G N 3.550 112.420 108.800 0.117 0.000 2.542 111 G HA2 -0.340 3.621 3.960 0.001 0.000 0.235 111 G HA3 -0.340 3.621 3.960 0.001 0.000 0.235 111 G C -0.243 174.644 174.900 -0.022 0.000 1.286 111 G CA 0.286 45.380 45.100 -0.009 0.000 0.904 111 G HN 0.651 nan 8.290 nan 0.000 0.577 112 D N -0.198 120.178 120.400 -0.040 0.000 2.469 112 D HA 0.222 4.862 4.640 0.001 0.000 0.213 112 D C 1.054 177.339 176.300 -0.025 0.000 1.135 112 D CA 1.096 55.084 54.000 -0.021 0.000 0.834 112 D CB 0.326 41.127 40.800 0.001 0.000 1.009 112 D HN 0.599 nan 8.370 nan 0.000 0.507 113 D N -0.185 120.181 120.400 -0.057 0.000 2.500 113 D HA 0.112 4.752 4.640 0.001 0.000 0.217 113 D C 0.299 176.557 176.300 -0.070 0.000 1.159 113 D CA -0.037 53.934 54.000 -0.048 0.000 0.828 113 D CB 0.773 41.541 40.800 -0.054 0.000 1.039 113 D HN -0.002 nan 8.370 nan 0.000 0.512 114 K N -0.121 120.218 120.400 -0.101 0.000 2.439 114 K HA 0.706 5.026 4.320 0.001 0.000 0.260 114 K C -0.950 175.628 176.600 -0.037 0.000 1.032 114 K CA -0.821 55.406 56.287 -0.101 0.000 0.882 114 K CB 2.694 35.068 32.500 -0.210 0.000 1.420 114 K HN -0.124 nan 8.250 nan 0.000 0.455 115 L N 1.213 122.414 121.223 -0.035 0.000 2.415 115 L HA 0.635 4.975 4.340 0.001 0.000 0.256 115 L C -1.264 175.591 176.870 -0.025 0.000 1.010 115 L CA -1.052 53.756 54.840 -0.053 0.000 0.826 115 L CB 2.326 44.271 42.059 -0.190 0.000 1.405 115 L HN 0.594 nan 8.230 nan 0.000 0.410 116 I N 1.158 121.684 120.570 -0.072 0.000 2.534 116 I HA 0.720 4.890 4.170 0.001 0.000 0.288 116 I C -0.926 175.108 176.117 -0.139 0.000 1.077 116 I CA -0.229 60.994 61.300 -0.129 0.000 1.051 116 I CB 1.776 39.629 38.000 -0.245 0.000 1.234 116 I HN 0.698 nan 8.210 nan 0.000 0.425 117 A N 5.707 128.442 122.820 -0.142 0.000 2.320 117 A HA 0.965 5.285 4.320 0.001 0.000 0.334 117 A C -0.859 176.648 177.584 -0.127 0.000 1.147 117 A CA -0.342 51.619 52.037 -0.126 0.000 0.820 117 A CB 1.529 20.456 19.000 -0.121 0.000 1.218 117 A HN 0.932 nan 8.150 nan 0.000 0.482 118 A N 0.778 123.531 122.820 -0.112 0.000 2.401 118 A HA 0.818 5.138 4.320 0.001 0.000 0.310 118 A C -0.015 177.504 177.584 -0.107 0.000 1.075 118 A CA 0.045 52.024 52.037 -0.096 0.000 0.746 118 A CB 1.246 20.208 19.000 -0.063 0.000 1.277 118 A HN 1.931 nan 8.150 nan 0.000 0.425 119 S N 0.349 116.001 115.700 -0.079 0.000 2.607 119 S HA 0.531 5.001 4.470 0.001 0.000 0.303 119 S C 0.175 174.813 174.600 0.064 0.000 1.086 119 S CA -0.636 57.506 58.200 -0.097 0.000 0.995 119 S CB 0.713 63.868 63.200 -0.075 0.000 1.084 119 S HN 0.712 nan 8.310 nan 0.000 0.507 120 W N 1.812 123.142 121.300 0.051 0.000 2.350 120 W HA -0.044 4.617 4.660 0.001 0.000 0.289 120 W C 1.129 177.682 176.519 0.057 0.000 1.215 120 W CA 1.595 58.998 57.345 0.097 0.000 1.236 120 W CB -0.952 28.583 29.460 0.126 0.000 1.130 120 W HN 0.925 nan 8.180 nan 0.000 0.541 121 D N -1.277 119.272 120.400 0.247 0.000 2.323 121 D HA 0.172 4.812 4.640 0.001 0.000 0.239 121 D C 1.706 178.049 176.300 0.072 0.000 1.129 121 D CA 0.743 54.825 54.000 0.137 0.000 0.865 121 D CB -0.615 40.246 40.800 0.102 0.000 0.913 121 D HN 0.184 nan 8.370 nan 0.000 0.517 122 G N -0.145 108.694 108.800 0.065 0.000 2.157 122 G HA2 -0.256 3.704 3.960 0.001 0.000 0.248 122 G HA3 -0.256 3.704 3.960 0.001 0.000 0.248 122 G C -0.017 174.876 174.900 -0.012 0.000 0.979 122 G CA 0.094 45.206 45.100 0.020 0.000 0.650 122 G HN 0.421 nan 8.290 nan 0.000 0.529 123 L N 0.687 121.898 121.223 -0.021 0.000 2.326 123 L HA 0.618 4.959 4.340 0.001 0.000 0.278 123 L C 0.538 177.352 176.870 -0.093 0.000 1.092 123 L CA -0.641 54.165 54.840 -0.057 0.000 0.810 123 L CB 1.237 43.265 42.059 -0.052 0.000 1.153 123 L HN 0.080 nan 8.230 nan 0.000 0.439 124 I N 3.432 123.921 120.570 -0.135 0.000 2.411 124 I HA 0.278 4.449 4.170 0.001 0.000 0.284 124 I C -0.470 175.539 176.117 -0.180 0.000 1.012 124 I CA -0.389 60.800 61.300 -0.184 0.000 1.119 124 I CB 1.488 39.317 38.000 -0.284 0.000 1.261 124 I HN 0.613 nan 8.210 nan 0.000 0.448 125 E N 5.300 125.404 120.200 -0.161 0.000 2.212 125 E HA 0.563 4.914 4.350 0.001 0.000 0.268 125 E C -1.123 175.385 176.600 -0.153 0.000 0.902 125 E CA -0.881 55.428 56.400 -0.153 0.000 0.779 125 E CB 3.312 32.932 29.700 -0.133 0.000 1.172 125 E HN 0.199 nan 8.360 nan 0.000 0.409 126 V N 3.368 123.198 119.914 -0.141 0.000 2.539 126 V HA 0.333 4.454 4.120 0.001 0.000 0.292 126 V C -0.098 175.916 176.094 -0.134 0.000 1.045 126 V CA -0.528 61.720 62.300 -0.087 0.000 0.945 126 V CB 1.176 33.003 31.823 0.007 0.000 0.993 126 V HN 0.569 nan 8.190 nan 0.000 0.464 127 I N 3.854 124.344 120.570 -0.134 0.000 2.371 127 I HA 0.357 4.527 4.170 0.001 0.000 0.282 127 I C -0.664 175.360 176.117 -0.156 0.000 1.031 127 I CA -0.083 61.086 61.300 -0.220 0.000 1.180 127 I CB 1.178 38.916 38.000 -0.436 0.000 1.336 127 I HN 0.501 nan 8.210 nan 0.000 0.467 128 D N 8.814 129.165 120.400 -0.082 0.000 2.446 128 D HA 0.308 4.948 4.640 0.001 0.000 0.251 128 D C -2.011 174.321 176.300 0.054 0.000 1.137 128 D CA -2.047 51.942 54.000 -0.018 0.000 0.890 128 D CB 2.212 43.023 40.800 0.018 0.000 1.071 128 D HN 0.125 nan 8.370 nan 0.000 0.528 129 P HA -0.079 nan 4.420 nan 0.000 0.214 129 P C 0.959 178.305 177.300 0.076 0.000 1.162 129 P CA 0.947 64.106 63.100 0.098 0.000 0.874 129 P CB 0.062 31.843 31.700 0.135 0.000 0.784 130 R N -0.917 119.612 120.500 0.049 0.000 2.366 130 R HA 0.099 4.439 4.340 0.001 0.000 0.201 130 R C 0.507 176.821 176.300 0.023 0.000 1.057 130 R CA 0.791 56.908 56.100 0.029 0.000 1.086 130 R CB -0.890 29.419 30.300 0.014 0.000 0.914 130 R HN 0.162 nan 8.270 nan 0.000 0.476 131 N N -1.577 117.154 118.700 0.052 0.000 1.938 131 N HA 0.033 4.773 4.740 0.001 0.000 0.225 131 N C -0.741 174.796 175.510 0.045 0.000 1.400 131 N CA 0.082 53.158 53.050 0.044 0.000 0.772 131 N CB 0.669 39.205 38.487 0.080 0.000 1.124 131 N HN 0.186 nan 8.380 nan 0.000 0.513 132 Y N -0.299 119.996 120.300 -0.008 0.000 2.673 132 Y HA 0.253 4.803 4.550 0.001 0.000 0.289 132 Y C 1.425 177.330 175.900 0.008 0.000 0.975 132 Y CA 0.622 58.719 58.100 -0.004 0.000 1.163 132 Y CB 0.784 39.237 38.460 -0.012 0.000 1.425 132 Y HN 0.075 nan 8.280 nan 0.000 0.588 133 G N 1.123 110.001 108.800 0.130 0.000 2.602 133 G HA2 -0.359 3.601 3.960 0.001 0.000 0.310 133 G HA3 -0.359 3.601 3.960 0.001 0.000 0.310 133 G C 0.040 175.026 174.900 0.143 0.000 1.183 133 G CA 0.764 45.927 45.100 0.105 0.000 0.979 133 G HN 0.215 nan 8.290 nan 0.000 0.545 134 D N 2.497 122.972 120.400 0.126 0.000 2.894 134 D HA 0.491 5.131 4.640 0.001 0.000 0.248 134 D C 0.598 176.974 176.300 0.127 0.000 1.291 134 D CA 0.857 54.935 54.000 0.130 0.000 0.840 134 D CB 0.110 40.967 40.800 0.095 0.000 1.044 134 D HN 0.811 nan 8.370 nan 0.000 0.484 135 G N 0.503 109.405 108.800 0.169 0.000 2.730 135 G HA2 0.458 4.418 3.960 0.001 0.000 0.291 135 G HA3 0.458 4.418 3.960 0.001 0.000 0.291 135 G C 0.194 175.115 174.900 0.036 0.000 1.456 135 G CA -0.667 44.531 45.100 0.163 0.000 0.996 135 G HN 0.087 nan 8.290 nan 0.000 0.528 136 V N 1.245 121.129 119.914 -0.050 0.000 2.924 136 V HA 0.686 4.807 4.120 0.001 0.000 0.305 136 V C 0.063 175.994 176.094 -0.271 0.000 1.073 136 V CA -0.809 61.398 62.300 -0.155 0.000 1.098 136 V CB 1.475 33.227 31.823 -0.117 0.000 1.000 136 V HN 0.614 nan 8.190 nan 0.000 0.484 137 I N 3.804 124.161 120.570 -0.354 0.000 2.411 137 I HA 0.793 4.963 4.170 0.001 0.000 0.284 137 I C 0.529 176.510 176.117 -0.227 0.000 1.012 137 I CA -0.611 60.454 61.300 -0.392 0.000 1.119 137 I CB 0.539 38.138 38.000 -0.669 0.000 1.261 137 I HN 1.184 nan 8.210 nan 0.000 0.448 138 A N 4.943 127.665 122.820 -0.163 0.000 2.504 138 A HA 0.405 4.726 4.320 0.001 0.000 0.242 138 A C 0.633 178.140 177.584 -0.128 0.000 1.100 138 A CA 0.659 52.619 52.037 -0.128 0.000 0.786 138 A CB 0.360 19.304 19.000 -0.093 0.000 1.050 138 A HN 0.873 nan 8.150 nan 0.000 0.512 139 V N -0.654 119.182 119.914 -0.131 0.000 3.273 139 V HA 0.183 4.304 4.120 0.001 0.000 0.208 139 V C -0.057 175.951 176.094 -0.142 0.000 1.464 139 V CA 0.753 62.973 62.300 -0.133 0.000 1.270 139 V CB 0.270 31.994 31.823 -0.166 0.000 1.161 139 V HN 0.786 nan 8.190 nan 0.000 0.512 140 K N 1.759 122.049 120.400 -0.182 0.000 2.426 140 K HA 0.535 4.856 4.320 0.001 0.000 0.251 140 K C -1.346 175.185 176.600 -0.115 0.000 0.941 140 K CA -0.381 55.802 56.287 -0.173 0.000 0.808 140 K CB 2.127 34.405 32.500 -0.370 0.000 1.265 140 K HN 0.144 nan 8.250 nan 0.000 0.432 141 N N 3.313 121.979 118.700 -0.056 0.000 2.609 141 N HA 0.186 4.927 4.740 0.001 0.000 0.268 141 N C 0.252 175.760 175.510 -0.003 0.000 1.106 141 N CA -0.224 52.806 53.050 -0.033 0.000 0.823 141 N CB 0.678 39.149 38.487 -0.026 0.000 1.263 141 N HN 0.532 nan 8.380 nan 0.000 0.533 142 L N 1.260 122.488 121.223 0.007 0.000 2.642 142 L HA -0.001 4.340 4.340 0.001 0.000 0.236 142 L C 0.303 177.179 176.870 0.009 0.000 1.169 142 L CA 0.640 55.497 54.840 0.028 0.000 0.851 142 L CB -0.221 41.857 42.059 0.031 0.000 0.968 142 L HN 0.345 nan 8.230 nan 0.000 0.453 143 N N -0.887 117.815 118.700 0.003 0.000 2.553 143 N HA 0.052 4.793 4.740 0.001 0.000 0.298 143 N C 0.893 176.403 175.510 -0.001 0.000 1.596 143 N CA 0.160 53.210 53.050 0.000 0.000 0.910 143 N CB 0.970 39.459 38.487 0.003 0.000 1.336 143 N HN 0.119 nan 8.380 nan 0.000 0.497 144 S N -0.918 114.781 115.700 -0.001 0.000 2.671 144 S HA 0.199 4.670 4.470 0.001 0.000 0.220 144 S C 0.614 175.213 174.600 -0.003 0.000 0.951 144 S CA -0.158 58.041 58.200 -0.002 0.000 0.932 144 S CB 0.041 63.240 63.200 -0.001 0.000 0.777 144 S HN 0.106 nan 8.310 nan 0.000 0.508 145 N N 2.929 121.627 118.700 -0.004 0.000 2.517 145 N HA 0.219 4.959 4.740 0.001 0.000 0.285 145 N C -0.801 174.706 175.510 -0.006 0.000 1.528 145 N CA -0.106 52.940 53.050 -0.006 0.000 0.892 145 N CB 0.542 39.023 38.487 -0.010 0.000 1.356 145 N HN 0.734 nan 8.380 nan 0.000 0.495 146 N N -1.517 117.181 118.700 -0.004 0.000 3.514 146 N HA -0.034 4.706 4.740 0.001 0.000 0.268 146 N C -0.251 175.259 175.510 -0.000 0.000 1.391 146 N CA -0.352 52.696 53.050 -0.003 0.000 0.821 146 N CB 0.407 38.892 38.487 -0.004 0.000 1.563 146 N HN -0.128 nan 8.380 nan 0.000 0.426 147 T N -3.910 110.645 114.554 0.001 0.000 3.040 147 T HA 0.264 4.614 4.350 0.001 0.000 0.266 147 T C 0.354 175.057 174.700 0.006 0.000 1.005 147 T CA 0.227 62.330 62.100 0.003 0.000 0.906 147 T CB 0.461 69.330 68.868 0.003 0.000 1.082 147 T HN 0.446 nan 8.240 nan 0.000 0.531 148 K N 1.550 121.954 120.400 0.006 0.000 2.303 148 K HA 0.507 4.828 4.320 0.001 0.000 0.233 148 K C 1.692 178.299 176.600 0.012 0.000 1.046 148 K CA -0.181 56.111 56.287 0.009 0.000 0.895 148 K CB 1.957 34.461 32.500 0.007 0.000 1.220 148 K HN -0.046 nan 8.250 nan 0.000 0.470 149 V N -0.679 119.246 119.914 0.017 0.000 2.343 149 V HA -0.182 3.939 4.120 0.001 0.000 0.247 149 V C 1.475 177.575 176.094 0.010 0.000 1.051 149 V CA 1.351 63.665 62.300 0.023 0.000 1.036 149 V CB -0.474 31.371 31.823 0.036 0.000 0.654 149 V HN 0.837 nan 8.190 nan 0.000 0.451 150 K N 0.667 121.069 120.400 0.004 0.000 8.153 150 K HA -0.339 3.981 4.320 0.001 0.000 0.389 150 K C 0.523 177.110 176.600 -0.021 0.000 0.556 150 K CA 2.594 58.877 56.287 -0.007 0.000 1.356 150 K CB -1.730 30.765 32.500 -0.009 0.000 0.798 150 K HN 0.784 nan 8.250 nan 0.000 1.027 151 N N 2.070 120.753 118.700 -0.028 0.000 2.455 151 N HA 0.171 4.912 4.740 0.001 0.000 0.280 151 N C -0.358 175.117 175.510 -0.059 0.000 1.055 151 N CA -0.202 52.814 53.050 -0.056 0.000 0.961 151 N CB 1.084 39.542 38.487 -0.048 0.000 1.121 151 N HN 0.184 nan 8.380 nan 0.000 0.476 152 K N 1.686 122.005 120.400 -0.136 0.000 2.306 152 K HA 0.590 4.911 4.320 0.001 0.000 0.236 152 K C -0.732 175.730 176.600 -0.230 0.000 1.013 152 K CA -0.733 55.478 56.287 -0.127 0.000 0.857 152 K CB 2.010 34.439 32.500 -0.118 0.000 1.214 152 K HN 0.333 nan 8.250 nan 0.000 0.449 153 I N 2.088 122.636 120.570 -0.038 0.000 2.410 153 I HA 0.231 4.401 4.170 0.001 0.000 0.286 153 I C 0.047 176.356 176.117 0.319 0.000 1.009 153 I CA -0.365 60.944 61.300 0.016 0.000 1.111 153 I CB 0.970 39.016 38.000 0.077 0.000 1.262 153 I HN 0.642 nan 8.210 nan 0.000 0.443 154 F N 2.420 122.483 119.950 0.188 0.000 2.505 154 F HA 0.123 4.650 4.527 0.000 0.000 0.289 154 F C 1.279 177.202 175.800 0.205 0.000 1.101 154 F CA 0.100 58.237 58.000 0.229 0.000 1.446 154 F CB 0.881 39.955 39.000 0.123 0.000 1.123 154 F HN 0.440 nan 8.300 nan 0.000 0.564 155 T N -0.091 114.646 114.554 0.304 0.000 2.792 155 T HA 0.573 4.923 4.350 0.001 0.000 0.303 155 T C -1.519 173.247 174.700 0.111 0.000 1.310 155 T CA -0.544 61.673 62.100 0.195 0.000 1.007 155 T CB 2.151 71.126 68.868 0.179 0.000 1.335 155 T HN 0.094 nan 8.240 nan 0.000 0.504 156 M N 2.345 121.992 119.600 0.079 0.000 2.562 156 M HA 0.633 5.113 4.480 0.001 0.000 0.281 156 M C -2.461 173.862 176.300 0.038 0.000 1.195 156 M CA -0.468 54.857 55.300 0.041 0.000 0.888 156 M CB 2.231 34.839 32.600 0.013 0.000 1.731 156 M HN 0.739 nan 8.290 nan 0.000 0.493 157 D N 0.889 121.305 120.400 0.027 0.000 2.609 157 D HA 0.782 5.422 4.640 0.001 0.000 0.239 157 D C -1.666 174.642 176.300 0.013 0.000 1.229 157 D CA 0.332 54.352 54.000 0.034 0.000 0.808 157 D CB 2.519 43.360 40.800 0.067 0.000 1.448 157 D HN 0.839 nan 8.370 nan 0.000 0.433 158 T N -0.455 114.106 114.554 0.012 0.000 2.841 158 T HA 0.826 5.176 4.350 0.001 0.000 0.296 158 T C -0.827 173.883 174.700 0.016 0.000 1.166 158 T CA -0.846 61.254 62.100 -0.001 0.000 1.007 158 T CB 1.777 70.626 68.868 -0.032 0.000 1.253 158 T HN 0.616 nan 8.240 nan 0.000 0.511 159 N N -1.268 117.441 118.700 0.016 0.000 3.277 159 N HA 0.321 5.061 4.740 0.001 0.000 0.278 159 N C 1.135 176.667 175.510 0.036 0.000 1.544 159 N CA -0.198 52.866 53.050 0.024 0.000 0.869 159 N CB 0.473 38.965 38.487 0.009 0.000 1.584 159 N HN 0.696 nan 8.380 nan 0.000 0.564 160 S N -0.372 115.349 115.700 0.035 0.000 2.389 160 S HA -0.263 4.208 4.470 0.001 0.000 0.231 160 S C 1.188 175.821 174.600 0.055 0.000 1.052 160 S CA 2.092 60.319 58.200 0.045 0.000 1.053 160 S CB -0.965 62.253 63.200 0.030 0.000 0.886 160 S HN 1.071 nan 8.310 nan 0.000 0.456 161 S N -0.714 115.007 115.700 0.036 0.000 2.780 161 S HA 0.542 5.013 4.470 0.001 0.000 0.248 161 S C 0.083 174.708 174.600 0.042 0.000 1.036 161 S CA -0.826 57.399 58.200 0.043 0.000 1.061 161 S CB 0.308 63.522 63.200 0.024 0.000 1.037 161 S HN 0.460 nan 8.310 nan 0.000 0.584 162 R N 0.219 120.735 120.500 0.027 0.000 2.643 162 R HA 0.686 5.027 4.340 0.001 0.000 0.269 162 R C -2.297 174.024 176.300 0.035 0.000 1.037 162 R CA -0.661 55.461 56.100 0.036 0.000 0.894 162 R CB 1.787 32.057 30.300 -0.050 0.000 1.238 162 R HN 0.348 nan 8.270 nan 0.000 0.459 163 L N 4.588 125.868 121.223 0.095 0.000 2.386 163 L HA 0.713 5.053 4.340 0.001 0.000 0.271 163 L C -1.396 175.579 176.870 0.175 0.000 0.993 163 L CA -0.757 54.126 54.840 0.070 0.000 0.819 163 L CB 1.656 43.709 42.059 -0.010 0.000 1.294 163 L HN 0.748 nan 8.230 nan 0.000 0.414 164 I N 5.371 126.002 120.570 0.101 0.000 2.619 164 I HA 0.573 4.744 4.170 0.001 0.000 0.292 164 I C -1.283 174.866 176.117 0.053 0.000 1.100 164 I CA -0.719 60.642 61.300 0.103 0.000 1.043 164 I CB 2.197 40.182 38.000 -0.025 0.000 1.239 164 I HN 0.491 nan 8.210 nan 0.000 0.420 165 V N 3.507 123.460 119.914 0.064 0.000 2.628 165 V HA 0.908 5.029 4.120 0.001 0.000 0.306 165 V C 0.096 176.182 176.094 -0.013 0.000 1.045 165 V CA -0.387 61.933 62.300 0.033 0.000 0.905 165 V CB 1.348 33.203 31.823 0.054 0.000 0.997 165 V HN 0.816 nan 8.190 nan 0.000 0.436 166 G N 4.173 112.974 108.800 0.002 0.000 2.322 166 G HA2 0.649 4.610 3.960 0.001 0.000 0.309 166 G HA3 0.649 4.610 3.960 0.001 0.000 0.309 166 G C -0.682 174.176 174.900 -0.071 0.000 1.121 166 G CA -0.766 44.330 45.100 -0.007 0.000 0.886 166 G HN 0.791 nan 8.290 nan 0.000 0.447 167 M N 1.457 120.959 119.600 -0.164 0.000 2.826 167 M HA 0.406 4.886 4.480 0.001 0.000 0.288 167 M C 0.189 176.153 176.300 -0.560 0.000 1.141 167 M CA -1.251 53.807 55.300 -0.404 0.000 0.816 167 M CB 1.141 33.588 32.600 -0.255 0.000 1.704 167 M HN 0.569 nan 8.290 nan 0.000 0.497 168 N N 0.753 119.041 118.700 -0.687 0.000 2.381 168 N HA 0.164 4.904 4.740 0.001 0.000 0.254 168 N C -0.485 174.948 175.510 -0.129 0.000 1.264 168 N CA -0.149 52.668 53.050 -0.390 0.000 0.942 168 N CB 0.127 38.460 38.487 -0.256 0.000 1.190 168 N HN 0.753 nan 8.380 nan 0.000 0.495 169 N N -1.518 117.178 118.700 -0.006 0.000 2.850 169 N HA -0.209 4.532 4.740 0.001 0.000 0.249 169 N C -0.607 174.904 175.510 0.002 0.000 1.060 169 N CA 1.174 54.224 53.050 -0.000 0.000 0.825 169 N CB -1.765 36.704 38.487 -0.029 0.000 1.132 169 N HN 0.788 nan 8.380 nan 0.000 0.564 170 S N -0.988 114.727 115.700 0.025 0.000 3.581 170 S HA -0.271 4.199 4.470 0.001 0.000 0.354 170 S C 0.061 174.665 174.600 0.007 0.000 1.059 170 S CA 1.782 59.999 58.200 0.028 0.000 1.060 170 S CB -0.955 62.254 63.200 0.015 0.000 0.908 170 S HN 0.710 nan 8.310 nan 0.000 0.475 171 Q N -0.273 119.517 119.800 -0.017 0.000 2.451 171 Q HA 0.823 5.163 4.340 0.001 0.000 0.281 171 Q C -0.125 175.851 176.000 -0.041 0.000 1.099 171 Q CA -0.923 54.870 55.803 -0.017 0.000 0.806 171 Q CB 2.075 30.797 28.738 -0.028 0.000 1.419 171 Q HN 0.430 nan 8.270 nan 0.000 0.427 172 V N -1.811 118.081 119.914 -0.037 0.000 2.994 172 V HA 0.688 4.809 4.120 0.001 0.000 0.318 172 V C -0.852 175.205 176.094 -0.061 0.000 1.085 172 V CA -0.770 61.478 62.300 -0.086 0.000 0.998 172 V CB 1.685 33.360 31.823 -0.246 0.000 1.063 172 V HN 0.966 nan 8.190 nan 0.000 0.447 173 Q N 2.333 122.102 119.800 -0.051 0.000 2.268 173 Q HA 0.479 4.819 4.340 0.001 0.000 0.266 173 Q C -1.933 174.046 176.000 -0.034 0.000 1.006 173 Q CA -0.695 55.026 55.803 -0.137 0.000 0.824 173 Q CB 2.376 31.029 28.738 -0.143 0.000 1.306 173 Q HN 0.983 nan 8.270 nan 0.000 0.424 174 W N 3.571 124.709 121.300 -0.269 0.000 2.844 174 W HA 0.705 5.365 4.660 0.000 0.000 0.340 174 W C -1.890 174.431 176.519 -0.330 0.000 1.093 174 W CA -0.937 56.312 57.345 -0.162 0.000 1.212 174 W CB 0.442 29.821 29.460 -0.136 0.000 1.422 174 W HN 0.457 nan 8.180 nan 0.000 0.515 175 F N 0.958 121.021 119.950 0.188 0.000 2.618 175 F HA 0.617 5.145 4.527 0.001 0.000 0.332 175 F C 0.607 176.515 175.800 0.180 0.000 1.061 175 F CA -1.605 56.446 58.000 0.084 0.000 0.974 175 F CB 1.349 40.339 39.000 -0.016 0.000 1.310 175 F HN 0.148 nan 8.300 nan 0.000 0.491 176 R N 0.796 121.492 120.500 0.326 0.000 2.500 176 R HA 0.704 5.045 4.340 0.001 0.000 0.277 176 R C -1.407 174.987 176.300 0.156 0.000 1.026 176 R CA -0.690 55.546 56.100 0.226 0.000 1.058 176 R CB 1.057 31.468 30.300 0.185 0.000 1.078 176 R HN 0.553 nan 8.270 nan 0.000 0.509 177 L N 4.335 125.632 121.223 0.123 0.000 2.362 177 L HA 0.484 4.824 4.340 0.001 0.000 0.275 177 L C -2.022 174.930 176.870 0.136 0.000 0.998 177 L CA -2.195 52.722 54.840 0.128 0.000 0.820 177 L CB 2.214 44.339 42.059 0.111 0.000 1.270 177 L HN 0.472 nan 8.230 nan 0.000 0.415 178 P HA 0.162 nan 4.420 nan 0.000 0.275 178 P C -0.363 177.030 177.300 0.154 0.000 1.228 178 P CA -0.440 62.791 63.100 0.217 0.000 0.786 178 P CB 0.949 32.743 31.700 0.157 0.000 0.927 179 L N 1.567 122.881 121.223 0.151 0.000 2.516 179 L HA -0.023 4.317 4.340 0.001 0.000 0.288 179 L C 0.473 177.391 176.870 0.081 0.000 1.246 179 L CA 0.421 55.310 54.840 0.082 0.000 0.844 179 L CB -0.203 41.865 42.059 0.015 0.000 1.106 179 L HN 0.437 nan 8.230 nan 0.000 0.509 180 C N 1.749 121.095 119.300 0.076 0.000 2.408 180 C HA 0.237 4.697 4.460 0.001 0.000 0.321 180 C C 1.164 176.185 174.990 0.052 0.000 1.245 180 C CA -0.750 58.306 59.018 0.063 0.000 1.523 180 C CB 1.173 28.952 27.740 0.065 0.000 2.178 180 C HN 0.865 nan 8.230 nan 0.000 0.488 181 E N 0.799 121.021 120.200 0.036 0.000 2.209 181 E HA -0.125 4.225 4.350 0.001 0.000 0.196 181 E C 0.442 177.060 176.600 0.031 0.000 0.993 181 E CA 1.325 57.740 56.400 0.026 0.000 0.819 181 E CB 0.011 29.723 29.700 0.019 0.000 0.745 181 E HN 0.699 nan 8.360 nan 0.000 0.477 182 D N 0.464 120.883 120.400 0.033 0.000 2.197 182 D HA -0.059 4.581 4.640 0.001 0.000 0.290 182 D C -0.037 176.283 176.300 0.032 0.000 1.145 182 D CA -0.058 53.957 54.000 0.026 0.000 1.061 182 D CB -0.105 40.708 40.800 0.022 0.000 1.151 182 D HN -0.058 nan 8.370 nan 0.000 0.504 183 D N 1.034 121.444 120.400 0.017 0.000 8.216 183 D HA -0.164 4.477 4.640 0.001 0.000 0.154 183 D C 0.363 176.676 176.300 0.021 0.000 1.349 183 D CA 0.023 54.021 54.000 -0.003 0.000 0.887 183 D CB -0.315 40.485 40.800 -0.001 0.000 1.719 183 D HN 0.367 nan 8.370 nan 0.000 0.984 184 N N 2.397 121.105 118.700 0.013 0.000 2.273 184 N HA 0.032 4.773 4.740 0.001 0.000 0.259 184 N C 1.152 176.551 175.510 -0.185 0.000 1.320 184 N CA 0.220 53.336 53.050 0.110 0.000 0.931 184 N CB -0.879 37.673 38.487 0.108 0.000 1.075 184 N HN 0.243 nan 8.380 nan 0.000 0.433 185 G N -1.718 106.840 108.800 -0.404 0.000 2.684 185 G HA2 0.336 4.296 3.960 0.001 0.000 0.255 185 G HA3 0.336 4.296 3.960 0.001 0.000 0.255 185 G C -0.510 173.927 174.900 -0.771 0.000 1.219 185 G CA 0.352 44.819 45.100 -1.055 0.000 0.901 185 G HN 0.794 nan 8.290 nan 0.000 0.548 186 T N -0.621 113.386 114.554 -0.912 0.000 3.505 186 T HA 0.351 4.701 4.350 0.001 0.000 0.308 186 T C -0.062 174.206 174.700 -0.721 0.000 0.767 186 T CA -0.691 60.920 62.100 -0.815 0.000 1.194 186 T CB -0.653 67.511 68.868 -1.172 0.000 0.997 186 T HN 0.427 nan 8.240 nan 0.000 0.504 187 I N 2.767 123.092 120.570 -0.409 0.000 2.882 187 I HA 0.530 4.701 4.170 0.001 0.000 0.286 187 I C 0.544 176.591 176.117 -0.116 0.000 1.139 187 I CA -0.223 60.935 61.300 -0.238 0.000 1.379 187 I CB 0.906 38.809 38.000 -0.162 0.000 1.410 187 I HN 0.687 nan 8.210 nan 0.000 0.594 188 E N 2.731 122.916 120.200 -0.025 0.000 2.409 188 E HA 0.176 4.526 4.350 0.001 0.000 0.280 188 E C -1.504 175.144 176.600 0.079 0.000 1.079 188 E CA -0.740 55.702 56.400 0.070 0.000 0.840 188 E CB 1.595 31.423 29.700 0.213 0.000 1.309 188 E HN 0.396 nan 8.360 nan 0.000 0.447 189 E N 1.070 121.323 120.200 0.088 0.000 2.324 189 E HA 0.041 4.392 4.350 0.001 0.000 0.271 189 E C 0.772 177.448 176.600 0.127 0.000 1.028 189 E CA 0.429 56.872 56.400 0.071 0.000 0.890 189 E CB 1.493 31.219 29.700 0.044 0.000 1.004 189 E HN 0.586 nan 8.360 nan 0.000 0.431 190 S N 2.567 118.330 115.700 0.105 0.000 2.447 190 S HA -0.064 4.407 4.470 0.001 0.000 0.233 190 S C 1.468 176.137 174.600 0.115 0.000 1.006 190 S CA 0.762 59.059 58.200 0.163 0.000 0.957 190 S CB -0.062 63.197 63.200 0.099 0.000 0.773 190 S HN 0.768 nan 8.310 nan 0.000 0.507 191 G N 0.422 109.246 108.800 0.040 0.000 2.195 191 G HA2 -0.205 3.756 3.960 0.001 0.000 0.246 191 G HA3 -0.205 3.756 3.960 0.001 0.000 0.246 191 G C -0.026 174.844 174.900 -0.049 0.000 0.984 191 G CA 0.245 45.337 45.100 -0.014 0.000 0.633 191 G HN 0.534 nan 8.290 nan 0.000 0.525 192 L N -0.094 121.105 121.223 -0.039 0.000 2.416 192 L HA 0.509 4.850 4.340 0.001 0.000 0.262 192 L C 1.761 178.561 176.870 -0.117 0.000 1.093 192 L CA -0.838 53.962 54.840 -0.067 0.000 0.801 192 L CB 0.918 42.959 42.059 -0.029 0.000 1.191 192 L HN -0.078 nan 8.230 nan 0.000 0.459 193 K N 0.472 120.760 120.400 -0.186 0.000 2.099 193 K HA 0.063 4.383 4.320 0.001 0.000 0.203 193 K C -0.009 176.199 176.600 -0.653 0.000 1.047 193 K CA 1.124 57.142 56.287 -0.450 0.000 0.963 193 K CB 0.300 32.479 32.500 -0.536 0.000 0.759 193 K HN 0.366 nan 8.250 nan 0.000 0.451 194 Y N 0.311 120.611 120.300 -0.001 0.000 3.072 194 Y HA 0.227 4.777 4.550 0.000 0.000 0.314 194 Y C 0.342 176.260 175.900 0.030 0.000 1.446 194 Y CA -0.942 57.164 58.100 0.009 0.000 1.055 194 Y CB -0.022 38.437 38.460 -0.002 0.000 1.365 194 Y HN -0.116 nan 8.280 nan 0.000 0.657 195 Q N 1.443 121.394 119.800 0.251 0.000 2.304 195 Q HA 0.092 4.433 4.340 0.001 0.000 0.301 195 Q C -0.970 175.129 176.000 0.166 0.000 1.063 195 Q CA 0.165 56.084 55.803 0.193 0.000 0.947 195 Q CB 0.175 28.997 28.738 0.140 0.000 1.201 195 Q HN 0.413 nan 8.270 nan 0.000 0.389 196 I N 4.462 125.158 120.570 0.209 0.000 2.474 196 I HA 0.065 4.235 4.170 0.001 0.000 0.287 196 I C 1.271 177.505 176.117 0.194 0.000 1.048 196 I CA 0.021 61.426 61.300 0.176 0.000 1.383 196 I CB 0.873 38.973 38.000 0.167 0.000 1.412 196 I HN 0.751 nan 8.210 nan 0.000 0.531 197 R N 1.928 122.503 120.500 0.125 0.000 2.257 197 R HA 0.202 4.543 4.340 0.001 0.000 0.195 197 R C -0.439 175.936 176.300 0.125 0.000 0.921 197 R CA 0.144 56.309 56.100 0.109 0.000 1.069 197 R CB 0.489 30.825 30.300 0.060 0.000 1.115 197 R HN 0.611 nan 8.270 nan 0.000 0.571 198 D N -0.850 119.613 120.400 0.105 0.000 2.623 198 D HA 0.293 4.934 4.640 0.001 0.000 0.241 198 D C -1.891 174.464 176.300 0.091 0.000 1.241 198 D CA -0.408 53.653 54.000 0.102 0.000 0.788 198 D CB 2.614 43.465 40.800 0.084 0.000 1.413 198 D HN -0.195 nan 8.370 nan 0.000 0.429 199 V N 0.534 120.505 119.914 0.094 0.000 2.925 199 V HA 0.958 5.079 4.120 0.001 0.000 0.311 199 V C -1.701 174.469 176.094 0.127 0.000 1.104 199 V CA -0.218 62.141 62.300 0.098 0.000 0.954 199 V CB 1.681 33.524 31.823 0.032 0.000 1.022 199 V HN 0.833 nan 8.190 nan 0.000 0.427 200 A N 6.033 128.970 122.820 0.196 0.000 2.437 200 A HA 0.769 5.090 4.320 0.001 0.000 0.293 200 A C -1.205 176.579 177.584 0.333 0.000 1.038 200 A CA -0.621 51.575 52.037 0.265 0.000 0.708 200 A CB 1.329 20.518 19.000 0.315 0.000 1.251 200 A HN 0.962 nan 8.150 nan 0.000 0.409 201 L N 2.651 124.006 121.223 0.220 0.000 2.426 201 L HA 0.237 4.577 4.340 0.001 0.000 0.271 201 L C 0.217 177.111 176.870 0.041 0.000 1.169 201 L CA -0.194 54.720 54.840 0.123 0.000 0.836 201 L CB 0.454 42.534 42.059 0.035 0.000 1.112 201 L HN 0.607 nan 8.230 nan 0.000 0.465 202 L N 3.630 124.796 121.223 -0.095 0.000 2.473 202 L HA 0.138 4.479 4.340 0.001 0.000 0.268 202 L C -1.829 174.797 176.870 -0.406 0.000 1.215 202 L CA -1.682 52.904 54.840 -0.424 0.000 0.823 202 L CB -0.148 41.799 42.059 -0.186 0.000 1.099 202 L HN 0.373 nan 8.230 nan 0.000 0.483 203 P HA -0.076 nan 4.420 nan 0.000 0.238 203 P C 0.324 177.548 177.300 -0.127 0.000 1.434 203 P CA 0.334 63.272 63.100 -0.269 0.000 1.292 203 P CB 0.035 31.599 31.700 -0.226 0.000 1.804 204 K N 2.941 123.284 120.400 -0.095 0.000 3.631 204 K HA -0.319 4.002 4.320 0.001 0.000 0.258 204 K C 1.133 177.710 176.600 -0.039 0.000 0.760 204 K CA 2.500 58.753 56.287 -0.056 0.000 1.075 204 K CB -1.262 31.221 32.500 -0.029 0.000 1.354 204 K HN 0.360 nan 8.250 nan 0.000 0.651 205 E N 0.741 120.925 120.200 -0.027 0.000 2.492 205 E HA -0.166 4.184 4.350 0.001 0.000 0.204 205 E C 1.589 178.193 176.600 0.007 0.000 1.073 205 E CA 1.351 57.745 56.400 -0.009 0.000 0.887 205 E CB -0.111 29.585 29.700 -0.007 0.000 0.813 205 E HN 0.545 nan 8.360 nan 0.000 0.562 206 Q N -0.423 119.388 119.800 0.018 0.000 2.288 206 Q HA 0.128 4.468 4.340 0.001 0.000 0.256 206 Q C -0.643 175.415 176.000 0.097 0.000 0.835 206 Q CA -0.199 55.659 55.803 0.091 0.000 0.958 206 Q CB 0.901 29.761 28.738 0.203 0.000 1.125 206 Q HN -0.022 nan 8.270 nan 0.000 0.513 207 E N 0.308 120.505 120.200 -0.005 0.000 6.621 207 E HA -0.137 4.213 4.350 0.001 0.000 0.289 207 E C -0.000 176.531 176.600 -0.116 0.000 1.257 207 E CA 1.321 57.657 56.400 -0.107 0.000 1.311 207 E CB -1.172 28.473 29.700 -0.092 0.000 0.936 207 E HN 0.477 nan 8.360 nan 0.000 0.298 208 G N 1.134 109.794 108.800 -0.233 0.000 2.334 208 G HA2 0.366 4.327 3.960 0.001 0.000 0.249 208 G HA3 0.366 4.327 3.960 0.001 0.000 0.249 208 G C -1.464 173.391 174.900 -0.075 0.000 1.327 208 G CA 0.285 45.257 45.100 -0.213 0.000 0.979 208 G HN 1.048 nan 8.290 nan 0.000 0.471 209 Y N -2.830 117.374 120.300 -0.160 0.000 2.814 209 Y HA 0.855 5.406 4.550 0.001 0.000 0.348 209 Y C -0.552 175.307 175.900 -0.069 0.000 1.245 209 Y CA -0.913 57.138 58.100 -0.083 0.000 1.086 209 Y CB 0.733 39.150 38.460 -0.073 0.000 1.373 209 Y HN 1.988 nan 8.280 nan 0.000 0.451 210 A N 0.541 123.499 122.820 0.230 0.000 2.435 210 A HA 0.927 5.247 4.320 0.001 0.000 0.304 210 A C -0.900 176.814 177.584 0.216 0.000 1.064 210 A CA -0.225 51.871 52.037 0.099 0.000 0.727 210 A CB 0.952 20.031 19.000 0.132 0.000 1.284 210 A HN 1.845 nan 8.150 nan 0.000 0.415 211 C N 0.362 119.715 119.300 0.088 0.000 3.086 211 C HA 0.929 5.390 4.460 0.001 0.000 0.311 211 C C -0.155 174.817 174.990 -0.031 0.000 1.260 211 C CA -0.361 58.706 59.018 0.082 0.000 1.426 211 C CB 0.988 28.821 27.740 0.155 0.000 1.826 211 C HN 1.425 nan 8.230 nan 0.000 0.474 212 S N 1.355 117.047 115.700 -0.015 0.000 2.568 212 S HA 0.916 5.387 4.470 0.001 0.000 0.302 212 S C -0.255 174.344 174.600 -0.001 0.000 1.082 212 S CA 0.005 58.175 58.200 -0.050 0.000 1.009 212 S CB 1.540 64.716 63.200 -0.040 0.000 1.069 212 S HN 1.925 nan 8.310 nan 0.000 0.500 213 S N 0.617 116.312 115.700 -0.009 0.000 2.766 213 S HA 0.529 4.999 4.470 0.001 0.000 0.307 213 S C 0.962 175.586 174.600 0.039 0.000 1.121 213 S CA -0.654 57.569 58.200 0.039 0.000 0.980 213 S CB 0.046 63.281 63.200 0.058 0.000 1.159 213 S HN 0.992 nan 8.310 nan 0.000 0.546 214 I N -1.166 119.436 120.570 0.053 0.000 2.928 214 I HA 0.181 4.351 4.170 0.001 0.000 0.266 214 I C 0.484 176.604 176.117 0.005 0.000 1.234 214 I CA 0.430 61.739 61.300 0.014 0.000 1.483 214 I CB -0.609 37.380 38.000 -0.018 0.000 1.097 214 I HN 0.672 nan 8.210 nan 0.000 0.455 215 D N 1.352 121.777 120.400 0.042 0.000 2.483 215 D HA 0.215 4.856 4.640 0.001 0.000 0.281 215 D C 0.941 177.271 176.300 0.050 0.000 1.174 215 D CA -0.391 53.626 54.000 0.028 0.000 0.938 215 D CB 0.254 41.069 40.800 0.024 0.000 1.002 215 D HN 0.331 nan 8.370 nan 0.000 0.501 216 G N 2.484 111.326 108.800 0.071 0.000 2.424 216 G HA2 -0.325 3.635 3.960 0.001 0.000 0.290 216 G HA3 -0.325 3.635 3.960 0.001 0.000 0.290 216 G C 0.112 175.018 174.900 0.010 0.000 0.912 216 G CA 0.789 45.952 45.100 0.104 0.000 1.142 216 G HN 0.750 nan 8.290 nan 0.000 0.501 217 R N -1.064 119.394 120.500 -0.069 0.000 2.651 217 R HA 0.623 4.964 4.340 0.001 0.000 0.278 217 R C -1.339 174.741 176.300 -0.366 0.000 1.010 217 R CA -0.805 55.162 56.100 -0.222 0.000 0.896 217 R CB 1.999 32.219 30.300 -0.133 0.000 1.211 217 R HN 0.138 nan 8.270 nan 0.000 0.456 218 V N 2.735 122.204 119.914 -0.742 0.000 2.531 218 V HA 0.703 4.824 4.120 0.001 0.000 0.301 218 V C -0.581 175.069 176.094 -0.741 0.000 1.034 218 V CA -0.658 61.165 62.300 -0.796 0.000 0.865 218 V CB 1.594 32.702 31.823 -1.192 0.000 0.995 218 V HN 0.921 nan 8.190 nan 0.000 0.424 219 A N 4.808 127.371 122.820 -0.428 0.000 2.337 219 A HA 0.942 5.263 4.320 0.001 0.000 0.329 219 A C -0.885 176.440 177.584 -0.432 0.000 1.146 219 A CA -0.537 51.268 52.037 -0.387 0.000 0.800 219 A CB 1.656 20.523 19.000 -0.221 0.000 1.220 219 A HN 0.682 nan 8.150 nan 0.000 0.472 220 V N 1.259 120.783 119.914 -0.651 0.000 2.823 220 V HA 0.618 4.739 4.120 0.001 0.000 0.312 220 V C -0.302 175.359 176.094 -0.722 0.000 1.072 220 V CA -0.567 61.289 62.300 -0.739 0.000 0.937 220 V CB 1.911 33.172 31.823 -0.937 0.000 1.013 220 V HN 0.989 nan 8.190 nan 0.000 0.430 221 E N 2.007 121.712 120.200 -0.824 0.000 2.263 221 E HA 0.581 4.932 4.350 0.001 0.000 0.268 221 E C -2.090 174.244 176.600 -0.443 0.000 0.884 221 E CA -0.462 55.604 56.400 -0.557 0.000 0.766 221 E CB 1.684 31.088 29.700 -0.494 0.000 1.196 221 E HN 0.501 nan 8.360 nan 0.000 0.416 222 F N 3.351 123.362 119.950 0.101 0.000 2.469 222 F HA 0.512 5.040 4.527 0.000 0.000 0.332 222 F C -0.268 175.688 175.800 0.261 0.000 1.103 222 F CA -0.531 57.578 58.000 0.183 0.000 0.979 222 F CB 1.069 40.144 39.000 0.125 0.000 1.137 222 F HN 0.347 nan 8.300 nan 0.000 0.463 223 F N 1.382 121.422 119.950 0.149 0.000 2.470 223 F HA 0.383 4.911 4.527 0.001 0.000 0.329 223 F C 0.564 176.407 175.800 0.073 0.000 1.072 223 F CA -0.549 57.498 58.000 0.078 0.000 0.989 223 F CB 1.552 40.561 39.000 0.015 0.000 1.193 223 F HN 0.455 nan 8.300 nan 0.000 0.481 224 D N 0.801 121.313 120.400 0.186 0.000 2.594 224 D HA 0.104 4.745 4.640 0.001 0.000 0.256 224 D C -0.613 175.742 176.300 0.091 0.000 1.393 224 D CA 0.065 54.131 54.000 0.110 0.000 0.797 224 D CB 0.070 40.902 40.800 0.054 0.000 1.110 224 D HN 0.681 nan 8.370 nan 0.000 0.495 233 S N 1.013 116.610 115.700 -0.171 0.000 2.582 233 S HA 0.500 4.970 4.470 0.001 0.000 0.296 233 S C -1.583 172.947 174.600 -0.116 0.000 1.118 233 S CA -0.861 57.161 58.200 -0.296 0.000 0.947 233 S CB 1.034 63.768 63.200 -0.777 0.000 1.131 233 S HN 0.321 nan 8.310 nan 0.000 0.453 234 K N 1.855 122.278 120.400 0.038 0.000 2.110 234 K HA 0.668 4.988 4.320 0.001 0.000 0.263 234 K C -0.189 176.508 176.600 0.161 0.000 0.975 234 K CA -0.832 55.541 56.287 0.144 0.000 0.895 234 K CB 1.523 34.185 32.500 0.270 0.000 1.060 234 K HN 0.670 nan 8.250 nan 0.000 0.448 235 R N 2.542 123.136 120.500 0.157 0.000 2.698 235 R HA 0.488 4.828 4.340 0.001 0.000 0.275 235 R C -1.754 174.690 176.300 0.241 0.000 1.001 235 R CA -0.632 55.521 56.100 0.089 0.000 0.896 235 R CB 1.079 31.378 30.300 -0.002 0.000 1.218 235 R HN 0.644 nan 8.270 nan 0.000 0.462 236 F N 0.439 120.396 119.950 0.011 0.000 2.703 236 F HA 0.827 5.354 4.527 0.000 0.000 0.308 236 F C -2.061 173.774 175.800 0.059 0.000 1.126 236 F CA -0.717 57.317 58.000 0.057 0.000 0.959 236 F CB 1.330 40.399 39.000 0.115 0.000 1.297 236 F HN 0.652 nan 8.300 nan 0.000 0.441 237 A N 2.171 125.083 122.820 0.152 0.000 2.527 237 A HA 0.957 5.277 4.320 0.001 0.000 0.293 237 A C -1.861 175.866 177.584 0.239 0.000 1.117 237 A CA -0.651 51.379 52.037 -0.012 0.000 0.723 237 A CB 1.654 20.590 19.000 -0.106 0.000 1.313 237 A HN 1.561 nan 8.150 nan 0.000 0.411 238 F N -1.136 118.770 119.950 -0.074 0.000 2.631 238 F HA 0.768 5.295 4.527 0.000 0.000 0.308 238 F C -0.378 175.360 175.800 -0.103 0.000 1.097 238 F CA -1.086 56.883 58.000 -0.052 0.000 0.952 238 F CB 1.244 40.208 39.000 -0.059 0.000 1.307 238 F HN 0.581 nan 8.300 nan 0.000 0.450 239 R N 0.786 121.338 120.500 0.087 0.000 2.459 239 R HA 0.577 4.918 4.340 0.001 0.000 0.281 239 R C -0.265 176.103 176.300 0.114 0.000 1.050 239 R CA -0.040 56.078 56.100 0.029 0.000 1.055 239 R CB 1.345 31.694 30.300 0.082 0.000 1.045 239 R HN 1.128 nan 8.270 nan 0.000 0.495 240 C N -2.117 117.230 119.300 0.078 0.000 4.263 240 C HA 0.257 4.717 4.460 0.001 0.000 0.563 240 C C 0.659 175.678 174.990 0.050 0.000 1.346 240 C CA -0.466 58.654 59.018 0.170 0.000 2.528 240 C CB 0.132 27.916 27.740 0.074 0.000 3.692 240 C HN 0.741 nan 8.230 nan 0.000 0.515 241 H N 1.755 120.947 119.070 0.204 0.000 2.375 241 H HA 0.511 5.068 4.556 0.001 0.000 0.230 241 H C -0.169 175.333 175.328 0.290 0.000 1.511 241 H CA 0.142 56.327 56.048 0.227 0.000 1.215 241 H CB 0.410 30.290 29.762 0.197 0.000 1.580 241 H HN 0.369 nan 8.280 nan 0.000 0.537 242 R N 0.666 121.328 120.500 0.269 0.000 2.700 242 R HA 0.505 4.846 4.340 0.001 0.000 0.253 242 R C -1.006 175.448 176.300 0.256 0.000 1.091 242 R CA -0.806 55.436 56.100 0.237 0.000 1.104 242 R CB 1.035 31.420 30.300 0.142 0.000 1.202 242 R HN 0.223 nan 8.270 nan 0.000 0.532 243 L N 1.303 122.651 121.223 0.209 0.000 2.611 243 L HA 0.422 4.762 4.340 0.001 0.000 0.263 243 L C -1.752 175.180 176.870 0.104 0.000 0.969 243 L CA -0.274 54.679 54.840 0.187 0.000 0.894 243 L CB 1.765 44.012 42.059 0.314 0.000 1.229 243 L HN 0.540 nan 8.230 nan 0.000 0.416 244 N N 6.321 125.066 118.700 0.076 0.000 2.402 244 N HA 0.321 5.061 4.740 0.001 0.000 0.259 244 N C -0.024 175.511 175.510 0.042 0.000 1.167 244 N CA 0.090 53.170 53.050 0.050 0.000 0.949 244 N CB 0.674 39.185 38.487 0.040 0.000 1.212 244 N HN 0.704 nan 8.380 nan 0.000 0.493 245 L N 1.175 122.420 121.223 0.035 0.000 2.793 245 L HA 0.502 4.843 4.340 0.001 0.000 0.188 245 L C 1.747 178.628 176.870 0.018 0.000 1.949 245 L CA -0.808 54.049 54.840 0.029 0.000 2.556 245 L CB 0.048 42.124 42.059 0.029 0.000 2.898 245 L HN 0.160 nan 8.230 nan 0.000 0.621 246 K N -0.763 119.645 120.400 0.014 0.000 2.019 246 K HA 0.052 4.372 4.320 0.001 0.000 0.209 246 K C 1.274 177.878 176.600 0.006 0.000 1.032 246 K CA 1.030 57.322 56.287 0.009 0.000 0.947 246 K CB -0.472 32.033 32.500 0.008 0.000 0.757 246 K HN 0.521 nan 8.250 nan 0.000 0.444 247 D N 1.084 121.486 120.400 0.003 0.000 2.162 247 D HA -0.025 4.615 4.640 0.001 0.000 0.205 247 D C 1.015 177.314 176.300 -0.001 0.000 0.964 247 D CA 1.488 55.489 54.000 0.000 0.000 0.847 247 D CB 0.227 41.026 40.800 -0.003 0.000 0.988 247 D HN 0.531 nan 8.370 nan 0.000 0.480 248 T N -2.027 112.524 114.554 -0.004 0.000 2.883 248 T HA 0.456 4.806 4.350 0.001 0.000 0.284 248 T C -0.434 174.263 174.700 -0.005 0.000 1.041 248 T CA -0.889 61.206 62.100 -0.009 0.000 1.007 248 T CB 1.905 70.759 68.868 -0.022 0.000 1.220 248 T HN -0.213 nan 8.240 nan 0.000 0.552 249 N N 0.408 119.103 118.700 -0.009 0.000 2.479 249 N HA 0.447 5.188 4.740 0.001 0.000 0.261 249 N C -1.534 173.957 175.510 -0.032 0.000 0.979 249 N CA -0.621 52.428 53.050 -0.001 0.000 0.930 249 N CB 1.322 39.818 38.487 0.014 0.000 1.172 249 N HN 0.407 nan 8.380 nan 0.000 0.499 250 L N 3.101 124.293 121.223 -0.051 0.000 2.290 250 L HA 0.518 4.858 4.340 0.001 0.000 0.284 250 L C -0.395 176.359 176.870 -0.194 0.000 1.078 250 L CA -0.169 54.571 54.840 -0.167 0.000 0.815 250 L CB 0.727 42.646 42.059 -0.233 0.000 1.162 250 L HN 0.508 nan 8.230 nan 0.000 0.435 251 A N 4.947 127.625 122.820 -0.235 0.000 2.303 251 A HA 0.625 4.945 4.320 0.001 0.000 0.320 251 A C -1.347 176.089 177.584 -0.247 0.000 1.192 251 A CA -0.408 51.555 52.037 -0.123 0.000 0.821 251 A CB 0.266 19.241 19.000 -0.041 0.000 1.188 251 A HN 0.641 nan 8.150 nan 0.000 0.492 252 Y N 1.922 122.251 120.300 0.048 0.000 2.453 252 Y HA 0.475 5.025 4.550 0.001 0.000 0.326 252 Y C -2.156 173.747 175.900 0.004 0.000 1.186 252 Y CA -2.340 55.773 58.100 0.021 0.000 1.200 252 Y CB 0.925 39.410 38.460 0.041 0.000 1.247 252 Y HN 0.454 nan 8.280 nan 0.000 0.482 253 P HA 0.074 nan 4.420 nan 0.000 0.271 253 P C -1.089 176.211 177.300 0.001 0.000 1.216 253 P CA -0.093 63.031 63.100 0.039 0.000 0.776 253 P CB 0.612 32.313 31.700 0.002 0.000 0.881 254 V N 4.646 124.549 119.914 -0.020 0.000 2.288 254 V HA 0.109 4.229 4.120 0.001 0.000 0.266 254 V C 1.211 177.277 176.094 -0.047 0.000 1.048 254 V CA -0.122 62.123 62.300 -0.093 0.000 0.842 254 V CB 0.130 31.943 31.823 -0.018 0.000 1.064 254 V HN 0.531 nan 8.190 nan 0.000 0.472 255 N N 2.080 120.745 118.700 -0.059 0.000 2.216 255 N HA -0.035 4.705 4.740 0.001 0.000 0.183 255 N C 0.778 176.305 175.510 0.028 0.000 1.017 255 N CA 0.634 53.685 53.050 0.001 0.000 0.861 255 N CB 0.376 38.866 38.487 0.006 0.000 0.986 255 N HN 0.560 nan 8.380 nan 0.000 0.428 256 S N 0.019 115.725 115.700 0.011 0.000 2.575 256 S HA 0.623 5.094 4.470 0.001 0.000 0.278 256 S C -1.067 173.564 174.600 0.051 0.000 1.139 256 S CA -0.877 57.346 58.200 0.038 0.000 0.954 256 S CB 0.673 63.891 63.200 0.029 0.000 1.054 256 S HN 0.208 nan 8.310 nan 0.000 0.483 257 I N 1.297 121.902 120.570 0.058 0.000 2.689 257 I HA 0.914 5.085 4.170 0.001 0.000 0.299 257 I C -0.860 175.288 176.117 0.052 0.000 1.059 257 I CA -0.669 60.664 61.300 0.055 0.000 1.055 257 I CB 2.135 40.138 38.000 0.006 0.000 1.243 257 I HN 0.682 nan 8.210 nan 0.000 0.425 258 E N 3.513 123.741 120.200 0.047 0.000 2.388 258 E HA 0.505 4.855 4.350 0.001 0.000 0.280 258 E C -2.106 174.562 176.600 0.113 0.000 1.019 258 E CA -0.617 55.841 56.400 0.095 0.000 0.806 258 E CB 2.064 31.837 29.700 0.122 0.000 1.246 258 E HN 0.575 nan 8.360 nan 0.000 0.443 259 F N 1.769 121.889 119.950 0.284 0.000 2.421 259 F HA 0.342 4.870 4.527 0.001 0.000 0.337 259 F C 0.650 176.642 175.800 0.319 0.000 1.105 259 F CA -0.504 57.700 58.000 0.340 0.000 1.049 259 F CB 1.842 40.992 39.000 0.249 0.000 1.139 259 F HN 0.374 nan 8.300 nan 0.000 0.479 260 S N 2.614 118.676 115.700 0.604 0.000 2.565 260 S HA 0.258 4.729 4.470 0.001 0.000 0.276 260 S C -2.167 172.601 174.600 0.280 0.000 1.326 260 S CA -1.085 57.369 58.200 0.425 0.000 1.045 260 S CB 1.399 64.891 63.200 0.487 0.000 0.918 260 S HN 0.376 nan 8.310 nan 0.000 0.505 261 P HA -0.017 nan 4.420 nan 0.000 0.217 261 P C 1.396 178.745 177.300 0.082 0.000 1.151 261 P CA 0.931 64.108 63.100 0.129 0.000 0.828 261 P CB 0.182 31.950 31.700 0.113 0.000 0.788 262 R N -1.097 119.425 120.500 0.038 0.000 2.046 262 R HA 0.052 4.392 4.340 0.001 0.000 0.223 262 R C 2.170 178.514 176.300 0.073 0.000 1.179 262 R CA 1.063 57.178 56.100 0.026 0.000 0.952 262 R CB -1.039 29.229 30.300 -0.053 0.000 0.843 262 R HN 0.375 nan 8.270 nan 0.000 0.439 263 H N 1.692 120.626 119.070 -0.227 0.000 2.547 263 H HA 0.118 4.674 4.556 0.001 0.000 0.266 263 H C -0.145 174.857 175.328 -0.544 0.000 0.988 263 H CA -0.290 55.429 56.048 -0.548 0.000 1.147 263 H CB 0.215 29.348 29.762 -1.047 0.000 1.365 263 H HN 0.124 nan 8.280 nan 0.000 0.589 264 K N 0.325 120.722 120.400 -0.004 0.000 3.078 264 K HA -0.230 4.090 4.320 0.001 0.000 0.261 264 K C -0.711 176.141 176.600 0.420 0.000 0.947 264 K CA 0.620 57.025 56.287 0.197 0.000 0.702 264 K CB -2.289 30.276 32.500 0.108 0.000 1.318 264 K HN 0.365 nan 8.250 nan 0.000 0.473 265 F N -0.008 120.225 119.950 0.471 0.000 2.370 265 F HA 0.348 4.876 4.527 0.001 0.000 0.319 265 F C 0.997 176.996 175.800 0.332 0.000 1.129 265 F CA -1.610 56.590 58.000 0.334 0.000 1.109 265 F CB 0.671 39.731 39.000 0.100 0.000 1.262 265 F HN -0.000 nan 8.300 nan 0.000 0.534 266 L N 2.681 124.104 121.223 0.334 0.000 2.265 266 L HA 0.359 4.699 4.340 0.001 0.000 0.289 266 L C -1.487 175.453 176.870 0.117 0.000 1.033 266 L CA -0.410 54.415 54.840 -0.024 0.000 0.814 266 L CB -0.038 41.936 42.059 -0.141 0.000 1.203 266 L HN 0.286 nan 8.230 nan 0.000 0.423 267 Y N 2.790 123.215 120.300 0.208 0.000 2.326 267 Y HA 0.560 5.111 4.550 0.001 0.000 0.337 267 Y C 0.690 176.743 175.900 0.254 0.000 1.023 267 Y CA -0.495 57.779 58.100 0.291 0.000 1.143 267 Y CB 1.527 40.129 38.460 0.237 0.000 1.183 267 Y HN 0.651 nan 8.280 nan 0.000 0.485 268 T N 0.105 114.961 114.554 0.504 0.000 2.829 268 T HA 0.888 5.238 4.350 0.001 0.000 0.280 268 T C -0.578 174.363 174.700 0.401 0.000 0.999 268 T CA -0.983 61.377 62.100 0.434 0.000 0.983 268 T CB 1.658 70.873 68.868 0.578 0.000 0.968 268 T HN 0.744 nan 8.240 nan 0.000 0.446 269 A N 2.072 124.965 122.820 0.123 0.000 2.304 269 A HA 0.892 5.212 4.320 0.001 0.000 0.314 269 A C 0.339 177.723 177.584 -0.334 0.000 1.187 269 A CA -0.611 51.413 52.037 -0.022 0.000 0.810 269 A CB 0.964 19.957 19.000 -0.012 0.000 1.183 269 A HN 1.315 nan 8.150 nan 0.000 0.487 270 G N -0.272 108.177 108.800 -0.584 0.000 2.644 270 G HA2 0.476 4.436 3.960 0.001 0.000 0.307 270 G HA3 0.476 4.436 3.960 0.001 0.000 0.307 270 G C 0.415 175.192 174.900 -0.205 0.000 1.250 270 G CA -0.227 44.515 45.100 -0.596 0.000 0.996 270 G HN 0.589 nan 8.290 nan 0.000 0.489 271 S N -0.005 115.639 115.700 -0.092 0.000 2.660 271 S HA -0.011 4.459 4.470 0.001 0.000 0.223 271 S C 1.326 175.784 174.600 -0.237 0.000 0.963 271 S CA 0.655 58.828 58.200 -0.045 0.000 0.932 271 S CB -0.042 63.211 63.200 0.087 0.000 0.775 271 S HN 0.734 nan 8.310 nan 0.000 0.531 272 D N 0.392 120.525 120.400 -0.446 0.000 2.328 272 D HA 0.144 4.785 4.640 0.001 0.000 0.221 272 D C 1.246 177.355 176.300 -0.319 0.000 1.072 272 D CA 0.571 54.045 54.000 -0.876 0.000 0.850 272 D CB -0.398 39.934 40.800 -0.780 0.000 0.922 272 D HN 0.324 nan 8.370 nan 0.000 0.516 273 G N 0.617 109.330 108.800 -0.145 0.000 2.162 273 G HA2 -0.271 3.690 3.960 0.001 0.000 0.260 273 G HA3 -0.271 3.690 3.960 0.001 0.000 0.260 273 G C 0.161 175.126 174.900 0.109 0.000 0.976 273 G CA 0.483 45.576 45.100 -0.011 0.000 0.655 273 G HN 0.467 nan 8.290 nan 0.000 0.533 274 I N 0.194 120.844 120.570 0.134 0.000 2.693 274 I HA 0.590 4.760 4.170 0.001 0.000 0.303 274 I C 0.261 176.609 176.117 0.384 0.000 1.025 274 I CA -1.283 60.152 61.300 0.225 0.000 1.086 274 I CB 1.999 40.086 38.000 0.145 0.000 1.268 274 I HN -0.089 nan 8.210 nan 0.000 0.440 275 I N 3.136 123.963 120.570 0.429 0.000 2.362 275 I HA 0.285 4.456 4.170 0.001 0.000 0.289 275 I C -0.297 176.097 176.117 0.463 0.000 0.994 275 I CA -0.060 61.532 61.300 0.485 0.000 1.158 275 I CB 1.747 40.021 38.000 0.457 0.000 1.315 275 I HN 0.522 nan 8.210 nan 0.000 0.451 276 S N 4.531 120.478 115.700 0.411 0.000 2.638 276 S HA 0.443 4.914 4.470 0.001 0.000 0.298 276 S C -0.881 173.681 174.600 -0.062 0.000 1.111 276 S CA -0.544 57.698 58.200 0.070 0.000 1.027 276 S CB 2.005 65.231 63.200 0.043 0.000 1.064 276 S HN 0.708 nan 8.310 nan 0.000 0.525 277 C N 3.266 122.210 119.300 -0.593 0.000 2.369 277 C HA 0.823 5.284 4.460 0.001 0.000 0.322 277 C C -1.829 172.594 174.990 -0.944 0.000 1.258 277 C CA -0.756 57.847 59.018 -0.691 0.000 1.487 277 C CB -0.934 26.454 27.740 -0.587 0.000 2.165 277 C HN 0.877 nan 8.230 nan 0.000 0.483 278 W N 4.267 125.371 121.300 -0.327 0.000 2.844 278 W HA 0.447 5.107 4.660 0.001 0.000 0.340 278 W C -0.096 176.325 176.519 -0.164 0.000 1.093 278 W CA -0.645 56.554 57.345 -0.243 0.000 1.212 278 W CB 0.779 30.167 29.460 -0.121 0.000 1.422 278 W HN 0.597 nan 8.180 nan 0.000 0.515 279 N N 2.923 121.665 118.700 0.070 0.000 2.609 279 N HA 0.213 4.953 4.740 0.001 0.000 0.234 279 N C 0.397 176.070 175.510 0.273 0.000 1.001 279 N CA -0.083 53.088 53.050 0.201 0.000 0.926 279 N CB 0.815 39.338 38.487 0.059 0.000 1.130 279 N HN 0.601 nan 8.380 nan 0.000 0.510 280 L N 2.302 123.773 121.223 0.414 0.000 2.141 280 L HA -0.160 4.181 4.340 0.001 0.000 0.209 280 L C 1.840 178.940 176.870 0.384 0.000 1.094 280 L CA 0.977 56.107 54.840 0.484 0.000 0.763 280 L CB -0.043 42.410 42.059 0.657 0.000 0.908 280 L HN 0.452 nan 8.230 nan 0.000 0.437 281 Q N -0.711 119.262 119.800 0.288 0.000 2.020 281 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 281 Q C 2.176 178.203 176.000 0.046 0.000 0.982 281 Q CA 2.046 57.924 55.803 0.124 0.000 0.838 281 Q CB -0.646 28.153 28.738 0.102 0.000 0.899 281 Q HN 0.172 nan 8.270 nan 0.000 0.423 282 T N -0.202 114.394 114.554 0.069 0.000 3.160 282 T HA 0.033 4.384 4.350 0.001 0.000 0.257 282 T C -0.292 174.395 174.700 -0.022 0.000 1.147 282 T CA -0.102 62.005 62.100 0.012 0.000 1.064 282 T CB -0.198 68.686 68.868 0.026 0.000 0.949 282 T HN 0.262 nan 8.240 nan 0.000 0.526 283 R N 1.116 121.614 120.500 -0.003 0.000 3.322 283 R HA -0.148 4.192 4.340 0.001 0.000 0.253 283 R C -0.685 175.584 176.300 -0.052 0.000 0.987 283 R CA 0.742 56.805 56.100 -0.062 0.000 0.666 283 R CB -1.492 28.667 30.300 -0.235 0.000 1.072 283 R HN 0.453 nan 8.270 nan 0.000 0.447 284 K N 0.532 120.922 120.400 -0.017 0.000 2.469 284 K HA 0.322 4.643 4.320 0.001 0.000 0.254 284 K C -0.497 176.062 176.600 -0.068 0.000 0.939 284 K CA -1.024 55.236 56.287 -0.044 0.000 0.812 284 K CB 2.326 34.780 32.500 -0.076 0.000 1.301 284 K HN -0.027 nan 8.250 nan 0.000 0.433 285 K N 2.709 123.022 120.400 -0.145 0.000 2.285 285 K HA 0.118 4.438 4.320 0.001 0.000 0.286 285 K C 0.335 176.638 176.600 -0.495 0.000 1.072 285 K CA -0.187 55.812 56.287 -0.481 0.000 0.913 285 K CB 0.498 32.581 32.500 -0.694 0.000 1.067 285 K HN 0.435 nan 8.250 nan 0.000 0.479 286 I N 4.222 124.430 120.570 -0.604 0.000 2.162 286 I HA -0.162 4.009 4.170 0.001 0.000 0.238 286 I C 0.613 176.445 176.117 -0.476 0.000 1.076 286 I CA 1.385 62.361 61.300 -0.540 0.000 1.353 286 I CB -0.287 37.271 38.000 -0.736 0.000 1.063 286 I HN 0.771 nan 8.210 nan 0.000 0.408 287 K N -1.302 118.766 120.400 -0.554 0.000 2.454 287 K HA 0.432 4.752 4.320 0.001 0.000 0.279 287 K C -1.202 175.109 176.600 -0.483 0.000 1.020 287 K CA -0.853 55.148 56.287 -0.476 0.000 0.850 287 K CB 1.311 33.530 32.500 -0.468 0.000 1.529 287 K HN -0.081 nan 8.250 nan 0.000 0.390 288 N N -0.119 118.335 118.700 -0.409 0.000 2.397 288 N HA 0.383 5.124 4.740 0.001 0.000 0.291 288 N C -1.681 173.658 175.510 -0.285 0.000 1.065 288 N CA -0.626 52.264 53.050 -0.266 0.000 0.884 288 N CB 1.349 39.718 38.487 -0.197 0.000 1.551 288 N HN 0.231 nan 8.380 nan 0.000 0.487 289 F N 1.610 121.518 119.950 -0.070 0.000 2.371 289 F HA 0.439 4.966 4.527 0.001 0.000 0.329 289 F C 1.237 176.855 175.800 -0.303 0.000 1.107 289 F CA -0.554 57.367 58.000 -0.132 0.000 1.137 289 F CB 0.738 39.723 39.000 -0.025 0.000 1.214 289 F HN 0.355 nan 8.300 nan 0.000 0.536 290 A N 2.772 125.464 122.820 -0.213 0.000 2.531 290 A HA 0.096 4.417 4.320 0.001 0.000 0.236 290 A C 0.355 177.594 177.584 -0.575 0.000 1.062 290 A CA -0.525 51.323 52.037 -0.315 0.000 0.760 290 A CB -0.094 18.756 19.000 -0.250 0.000 0.995 290 A HN 0.797 nan 8.150 nan 0.000 0.501 291 K N 1.678 121.873 120.400 -0.342 0.000 2.504 291 K HA 0.004 4.325 4.320 0.001 0.000 0.278 291 K C -0.148 176.231 176.600 -0.370 0.000 1.025 291 K CA 0.411 56.535 56.287 -0.272 0.000 1.093 291 K CB -0.091 32.334 32.500 -0.125 0.000 0.873 291 K HN 0.598 nan 8.250 nan 0.000 0.483 292 F N 2.947 122.815 119.950 -0.137 0.000 2.163 292 F HA -0.100 4.427 4.527 0.001 0.000 0.297 292 F C 0.969 176.713 175.800 -0.094 0.000 1.094 292 F CA 0.881 58.745 58.000 -0.226 0.000 1.290 292 F CB -0.150 38.555 39.000 -0.492 0.000 1.017 292 F HN 0.725 nan 8.300 nan 0.000 0.483 293 N N -2.880 115.894 118.700 0.123 0.000 3.496 293 N HA 0.080 4.820 4.740 0.001 0.000 0.331 293 N C -0.166 175.377 175.510 0.055 0.000 1.532 293 N CA -0.577 52.532 53.050 0.097 0.000 0.863 293 N CB 0.192 38.769 38.487 0.150 0.000 1.927 293 N HN -0.308 nan 8.380 nan 0.000 0.529 294 E N -0.263 119.966 120.200 0.048 0.000 2.502 294 E HA 0.138 4.489 4.350 0.001 0.000 0.194 294 E C -0.661 175.950 176.600 0.018 0.000 1.062 294 E CA 0.468 56.884 56.400 0.026 0.000 0.867 294 E CB -0.339 29.378 29.700 0.028 0.000 0.888 294 E HN 0.436 nan 8.360 nan 0.000 0.510 295 D N 0.036 120.451 120.400 0.026 0.000 2.384 295 D HA 0.227 4.868 4.640 0.001 0.000 0.250 295 D C -0.089 176.201 176.300 -0.016 0.000 1.029 295 D CA -0.452 53.551 54.000 0.006 0.000 0.990 295 D CB 1.325 42.131 40.800 0.010 0.000 1.175 295 D HN -0.260 nan 8.370 nan 0.000 0.532 296 S N -0.043 115.631 115.700 -0.043 0.000 2.580 296 S HA 0.199 4.670 4.470 0.001 0.000 0.274 296 S C 0.139 174.692 174.600 -0.079 0.000 1.329 296 S CA -0.717 57.445 58.200 -0.064 0.000 1.036 296 S CB 1.005 64.166 63.200 -0.065 0.000 0.919 296 S HN 0.163 nan 8.310 nan 0.000 0.515 297 V N 4.322 124.191 119.914 -0.075 0.000 2.372 297 V HA 0.101 4.221 4.120 0.001 0.000 0.261 297 V C 0.863 176.895 176.094 -0.104 0.000 1.055 297 V CA -0.070 62.169 62.300 -0.102 0.000 0.930 297 V CB 0.780 32.557 31.823 -0.076 0.000 1.031 297 V HN 0.824 nan 8.190 nan 0.000 0.479 298 V N 3.823 123.659 119.914 -0.129 0.000 3.354 298 V HA 0.242 4.363 4.120 0.001 0.000 0.258 298 V C 0.749 176.820 176.094 -0.038 0.000 1.159 298 V CA 1.047 63.289 62.300 -0.096 0.000 1.125 298 V CB -0.016 31.662 31.823 -0.242 0.000 0.774 298 V HN 0.700 nan 8.190 nan 0.000 0.464 299 K N 0.648 121.007 120.400 -0.068 0.000 2.542 299 K HA 0.565 4.885 4.320 0.001 0.000 0.259 299 K C -1.407 175.143 176.600 -0.084 0.000 0.932 299 K CA -0.411 55.853 56.287 -0.038 0.000 0.820 299 K CB 2.886 35.381 32.500 -0.010 0.000 1.345 299 K HN 0.252 nan 8.250 nan 0.000 0.432 300 I N -1.057 119.475 120.570 -0.065 0.000 2.802 300 I HA 0.869 5.040 4.170 0.001 0.000 0.298 300 I C -1.141 174.920 176.117 -0.092 0.000 1.176 300 I CA -1.003 60.227 61.300 -0.117 0.000 1.025 300 I CB 2.483 40.416 38.000 -0.111 0.000 1.243 300 I HN 0.511 nan 8.210 nan 0.000 0.424 301 A N 4.061 126.788 122.820 -0.155 0.000 2.422 301 A HA 0.807 5.128 4.320 0.001 0.000 0.302 301 A C -1.226 176.230 177.584 -0.214 0.000 1.041 301 A CA -0.489 51.478 52.037 -0.115 0.000 0.708 301 A CB 1.583 20.538 19.000 -0.075 0.000 1.257 301 A HN 0.855 nan 8.150 nan 0.000 0.414 302 C N 1.110 120.328 119.300 -0.136 0.000 2.417 302 C HA 0.885 5.346 4.460 0.001 0.000 0.324 302 C C 0.908 175.879 174.990 -0.032 0.000 1.240 302 C CA -0.306 58.604 59.018 -0.181 0.000 1.632 302 C CB 1.086 28.782 27.740 -0.072 0.000 2.241 302 C HN 0.999 nan 8.230 nan 0.000 0.499 303 S N 0.795 116.477 115.700 -0.029 0.000 2.806 303 S HA 0.352 4.822 4.470 0.001 0.000 0.315 303 S C 0.649 175.347 174.600 0.164 0.000 1.127 303 S CA -0.332 57.908 58.200 0.066 0.000 0.918 303 S CB 1.120 64.326 63.200 0.011 0.000 1.240 303 S HN 0.773 nan 8.310 nan 0.000 0.552 304 D N 0.491 120.972 120.400 0.134 0.000 2.183 304 D HA -0.003 4.638 4.640 0.001 0.000 0.203 304 D C 0.780 177.147 176.300 0.111 0.000 0.969 304 D CA 1.247 55.312 54.000 0.108 0.000 0.842 304 D CB -0.115 40.738 40.800 0.087 0.000 0.957 304 D HN 0.507 nan 8.370 nan 0.000 0.484 305 N N -0.357 118.431 118.700 0.147 0.000 2.332 305 N HA 0.163 4.903 4.740 0.001 0.000 0.190 305 N C 0.505 176.123 175.510 0.181 0.000 1.117 305 N CA 0.036 53.176 53.050 0.151 0.000 0.883 305 N CB 1.203 39.780 38.487 0.150 0.000 1.089 305 N HN 0.223 nan 8.380 nan 0.000 0.480 306 I N -2.426 118.151 120.570 0.012 0.000 3.002 306 I HA 0.551 4.722 4.170 0.001 0.000 0.310 306 I C -1.399 174.296 176.117 -0.704 0.000 1.087 306 I CA -1.242 59.856 61.300 -0.338 0.000 1.017 306 I CB 2.563 40.119 38.000 -0.741 0.000 1.226 306 I HN -0.221 nan 8.210 nan 0.000 0.443 307 L N 4.438 125.078 121.223 -0.971 0.000 2.372 307 L HA 0.550 4.891 4.340 0.001 0.000 0.274 307 L C -1.271 175.179 176.870 -0.700 0.000 0.988 307 L CA -0.363 53.834 54.840 -1.071 0.000 0.833 307 L CB 1.344 42.530 42.059 -1.455 0.000 1.236 307 L HN 0.950 nan 8.230 nan 0.000 0.410 308 C N 6.852 125.832 119.300 -0.533 0.000 2.295 308 C HA 0.763 5.224 4.460 0.001 0.000 0.331 308 C C -0.121 174.661 174.990 -0.347 0.000 1.280 308 C CA -0.687 58.078 59.018 -0.422 0.000 1.746 308 C CB 0.096 27.630 27.740 -0.343 0.000 2.328 308 C HN 0.790 nan 8.230 nan 0.000 0.521 309 L N 4.665 125.685 121.223 -0.338 0.000 2.350 309 L HA 1.069 5.409 4.340 0.001 0.000 0.260 309 L C -0.508 176.229 176.870 -0.222 0.000 1.015 309 L CA -0.506 54.147 54.840 -0.312 0.000 0.821 309 L CB 1.890 43.662 42.059 -0.479 0.000 1.370 309 L HN 0.715 nan 8.230 nan 0.000 0.416 310 A N 0.648 123.356 122.820 -0.187 0.000 2.414 310 A HA 0.842 5.162 4.320 0.001 0.000 0.306 310 A C -0.424 177.076 177.584 -0.139 0.000 1.054 310 A CA -0.126 51.831 52.037 -0.132 0.000 0.724 310 A CB 1.650 20.584 19.000 -0.110 0.000 1.267 310 A HN 0.905 nan 8.150 nan 0.000 0.418 311 T N -0.693 113.809 114.554 -0.086 0.000 2.829 311 T HA 0.819 5.169 4.350 0.001 0.000 0.280 311 T C -0.167 174.462 174.700 -0.119 0.000 0.999 311 T CA -0.511 61.538 62.100 -0.085 0.000 0.983 311 T CB 1.341 70.217 68.868 0.015 0.000 0.968 311 T HN 0.622 nan 8.240 nan 0.000 0.446 312 S N 1.000 116.588 115.700 -0.187 0.000 2.618 312 S HA 0.481 4.951 4.470 0.001 0.000 0.277 312 S C -1.465 173.069 174.600 -0.110 0.000 1.138 312 S CA -0.882 57.186 58.200 -0.220 0.000 0.844 312 S CB 1.841 64.675 63.200 -0.609 0.000 1.127 312 S HN 0.895 nan 8.310 nan 0.000 0.474 313 D N 2.041 122.446 120.400 0.008 0.000 2.339 313 D HA 0.238 4.879 4.640 0.001 0.000 0.241 313 D C -0.466 175.940 176.300 0.177 0.000 1.183 313 D CA -0.193 53.850 54.000 0.071 0.000 0.859 313 D CB 0.660 41.517 40.800 0.095 0.000 1.067 313 D HN 0.555 nan 8.370 nan 0.000 0.484 314 D N 1.138 121.553 120.400 0.025 0.000 2.593 314 D HA -0.055 4.586 4.640 0.001 0.000 0.241 314 D C 1.180 177.148 176.300 -0.554 0.000 1.257 314 D CA -0.191 53.651 54.000 -0.262 0.000 0.828 314 D CB -0.317 40.383 40.800 -0.167 0.000 1.049 314 D HN 0.295 nan 8.370 nan 0.000 0.490 315 T N -1.748 112.684 114.554 -0.203 0.000 2.977 315 T HA -0.155 4.196 4.350 0.001 0.000 0.271 315 T C 1.744 176.350 174.700 -0.158 0.000 1.105 315 T CA 0.562 62.575 62.100 -0.145 0.000 1.116 315 T CB -1.143 67.711 68.868 -0.023 0.000 0.878 315 T HN 0.323 nan 8.240 nan 0.000 0.509 316 F N 2.924 122.862 119.950 -0.021 0.000 2.333 316 F HA 0.079 4.607 4.527 0.001 0.000 0.300 316 F C 2.000 177.762 175.800 -0.063 0.000 1.083 316 F CA 0.583 58.552 58.000 -0.052 0.000 1.395 316 F CB -0.718 38.229 39.000 -0.088 0.000 1.056 316 F HN 0.215 nan 8.300 nan 0.000 0.529 317 K N -0.159 119.887 120.400 -0.591 0.000 2.515 317 K HA -0.031 4.290 4.320 0.001 0.000 0.196 317 K C 1.347 177.856 176.600 -0.152 0.000 1.038 317 K CA 1.438 57.526 56.287 -0.332 0.000 0.967 317 K CB -0.506 31.720 32.500 -0.456 0.000 0.780 317 K HN 0.274 nan 8.250 nan 0.000 0.483 318 T N 0.498 114.981 114.554 -0.120 0.000 3.014 318 T HA 0.090 4.440 4.350 0.001 0.000 0.250 318 T C -0.026 174.653 174.700 -0.035 0.000 1.060 318 T CA -0.401 61.653 62.100 -0.075 0.000 1.040 318 T CB -0.068 68.757 68.868 -0.072 0.000 0.971 318 T HN 0.250 nan 8.240 nan 0.000 0.497 319 N N 1.600 120.298 118.700 -0.003 0.000 2.283 319 N HA 0.070 4.811 4.740 0.001 0.000 0.236 319 N C 1.155 176.663 175.510 -0.003 0.000 1.252 319 N CA 0.522 53.580 53.050 0.012 0.000 0.856 319 N CB 0.462 38.975 38.487 0.044 0.000 1.099 319 N HN 0.252 nan 8.380 nan 0.000 0.444 320 A N 0.755 123.572 122.820 -0.005 0.000 1.897 320 A HA 0.314 4.634 4.320 0.001 0.000 0.215 320 A C 0.712 178.289 177.584 -0.011 0.000 1.181 320 A CA 1.599 53.629 52.037 -0.012 0.000 0.620 320 A CB -0.226 18.768 19.000 -0.011 0.000 0.821 320 A HN 0.744 nan 8.150 nan 0.000 0.443 321 A N -0.995 121.821 122.820 -0.007 0.000 2.435 321 A HA 0.605 4.926 4.320 0.001 0.000 0.304 321 A C 0.935 178.513 177.584 -0.010 0.000 1.064 321 A CA -0.217 51.813 52.037 -0.011 0.000 0.727 321 A CB 0.655 19.648 19.000 -0.012 0.000 1.284 321 A HN 0.529 nan 8.150 nan 0.000 0.415 322 I N 1.087 121.647 120.570 -0.018 0.000 2.194 322 I HA -0.185 3.985 4.170 0.001 0.000 0.246 322 I C 1.322 177.418 176.117 -0.035 0.000 1.093 322 I CA 2.777 64.060 61.300 -0.029 0.000 1.355 322 I CB -0.534 37.442 38.000 -0.040 0.000 1.046 322 I HN 0.825 nan 8.210 nan 0.000 0.413 323 D N 0.895 121.279 120.400 -0.028 0.000 2.371 323 D HA -0.169 4.472 4.640 0.001 0.000 0.234 323 D C 0.963 177.250 176.300 -0.021 0.000 1.049 323 D CA -0.136 53.848 54.000 -0.027 0.000 0.907 323 D CB -0.403 40.384 40.800 -0.021 0.000 0.891 323 D HN 0.558 nan 8.370 nan 0.000 0.531 324 Q N 0.949 120.739 119.800 -0.016 0.000 2.392 324 Q HA 0.057 4.398 4.340 0.001 0.000 0.262 324 Q C -0.051 175.944 176.000 -0.009 0.000 1.003 324 Q CA 0.003 55.802 55.803 -0.007 0.000 0.888 324 Q CB 0.844 29.584 28.738 0.002 0.000 1.260 324 Q HN 0.006 nan 8.270 nan 0.000 0.435 325 T N 2.623 117.175 114.554 -0.004 0.000 2.663 325 T HA 0.206 4.556 4.350 0.001 0.000 0.325 325 T C 0.082 174.783 174.700 0.002 0.000 1.059 325 T CA 0.242 62.340 62.100 -0.003 0.000 1.039 325 T CB 0.225 69.094 68.868 0.002 0.000 0.996 325 T HN 0.456 nan 8.240 nan 0.000 0.539 326 I N 1.299 121.870 120.570 0.001 0.000 2.571 326 I HA 0.248 4.419 4.170 0.001 0.000 0.286 326 I C -0.639 175.490 176.117 0.020 0.000 1.134 326 I CA -0.554 60.753 61.300 0.012 0.000 1.052 326 I CB 2.090 40.080 38.000 -0.017 0.000 1.237 326 I HN 0.513 nan 8.210 nan 0.000 0.435 327 E N 6.967 127.187 120.200 0.033 0.000 2.751 327 E HA 0.386 4.737 4.350 0.001 0.000 0.219 327 E C -1.612 175.017 176.600 0.048 0.000 1.060 327 E CA -0.451 55.970 56.400 0.034 0.000 0.893 327 E CB 0.395 30.112 29.700 0.028 0.000 1.300 327 E HN 0.307 nan 8.360 nan 0.000 0.433 328 L N 3.091 124.347 121.223 0.056 0.000 2.292 328 L HA 0.380 4.721 4.340 0.001 0.000 0.284 328 L C 0.430 177.336 176.870 0.061 0.000 1.065 328 L CA -0.337 54.548 54.840 0.075 0.000 0.806 328 L CB 0.776 42.896 42.059 0.101 0.000 1.175 328 L HN 0.394 nan 8.230 nan 0.000 0.431 329 N N 1.352 120.087 118.700 0.058 0.000 2.371 329 N HA 0.263 5.004 4.740 0.001 0.000 0.243 329 N C -0.073 175.465 175.510 0.046 0.000 1.287 329 N CA -0.192 52.885 53.050 0.046 0.000 0.911 329 N CB 0.578 39.090 38.487 0.041 0.000 1.142 329 N HN 0.704 nan 8.380 nan 0.000 0.451 330 A N 0.469 123.312 122.820 0.038 0.000 2.371 330 A HA 0.335 4.655 4.320 0.001 0.000 0.257 330 A C 0.505 178.102 177.584 0.022 0.000 1.089 330 A CA -0.287 51.770 52.037 0.034 0.000 0.794 330 A CB 0.161 19.178 19.000 0.028 0.000 1.029 330 A HN 0.568 nan 8.150 nan 0.000 0.488 331 S N 0.194 115.903 115.700 0.015 0.000 2.624 331 S HA 0.563 5.033 4.470 0.001 0.000 0.263 331 S C 0.306 174.888 174.600 -0.030 0.000 1.287 331 S CA -0.308 57.884 58.200 -0.013 0.000 0.990 331 S CB 0.703 63.892 63.200 -0.018 0.000 0.950 331 S HN 0.811 nan 8.310 nan 0.000 0.561 332 S N 0.334 116.002 115.700 -0.053 0.000 2.564 332 S HA 0.671 5.141 4.470 0.001 0.000 0.274 332 S C -1.038 173.440 174.600 -0.204 0.000 1.124 332 S CA -0.683 57.428 58.200 -0.149 0.000 0.869 332 S CB 1.089 64.247 63.200 -0.069 0.000 1.105 332 S HN 0.549 nan 8.310 nan 0.000 0.472 333 I N 1.870 122.181 120.570 -0.432 0.000 2.619 333 I HA 0.539 4.710 4.170 0.001 0.000 0.292 333 I C -1.726 174.069 176.117 -0.537 0.000 1.100 333 I CA -0.685 60.409 61.300 -0.343 0.000 1.043 333 I CB 1.875 39.690 38.000 -0.308 0.000 1.239 333 I HN 0.605 nan 8.210 nan 0.000 0.420 334 Y N 5.023 125.138 120.300 -0.308 0.000 2.581 334 Y HA 0.648 5.199 4.550 0.001 0.000 0.345 334 Y C -0.443 175.240 175.900 -0.363 0.000 1.036 334 Y CA -0.975 56.954 58.100 -0.285 0.000 1.042 334 Y CB 1.850 40.140 38.460 -0.283 0.000 1.289 334 Y HN 0.240 nan 8.280 nan 0.000 0.471 335 I N 3.696 124.161 120.570 -0.176 0.000 2.436 335 I HA 0.353 4.524 4.170 0.001 0.000 0.289 335 I C -1.010 174.860 176.117 -0.413 0.000 1.010 335 I CA -0.756 60.270 61.300 -0.457 0.000 1.098 335 I CB 1.579 39.142 38.000 -0.729 0.000 1.266 335 I HN 0.389 nan 8.210 nan 0.000 0.434 336 I N 6.346 126.636 120.570 -0.467 0.000 2.287 336 I HA 0.237 4.407 4.170 0.001 0.000 0.290 336 I C -0.353 175.612 176.117 -0.255 0.000 1.069 336 I CA -0.194 60.951 61.300 -0.259 0.000 1.237 336 I CB -0.009 37.810 38.000 -0.302 0.000 1.418 336 I HN 0.325 nan 8.210 nan 0.000 0.481 337 F N 4.904 124.852 119.950 -0.004 0.000 2.438 337 F HA 0.186 4.713 4.527 0.001 0.000 0.356 337 F C 0.840 176.701 175.800 0.101 0.000 1.099 337 F CA 0.166 58.179 58.000 0.022 0.000 1.185 337 F CB 0.261 39.272 39.000 0.018 0.000 1.115 337 F HN 0.490 nan 8.300 nan 0.000 0.526 338 D N 2.453 123.027 120.400 0.290 0.000 2.760 338 D HA -0.289 4.351 4.640 0.001 0.000 0.244 338 D C 0.510 176.947 176.300 0.229 0.000 1.123 338 D CA 0.790 54.914 54.000 0.206 0.000 0.719 338 D CB -1.556 39.348 40.800 0.174 0.000 1.045 338 D HN 0.796 nan 8.370 nan 0.000 0.426 339 Y N -0.140 120.201 120.300 0.068 0.000 2.571 339 Y HA 0.098 4.648 4.550 0.001 0.000 0.294 339 Y C 0.970 177.013 175.900 0.239 0.000 1.141 339 Y CA 0.636 58.837 58.100 0.168 0.000 1.308 339 Y CB 0.169 38.653 38.460 0.039 0.000 1.002 339 Y HN 0.296 nan 8.280 nan 0.000 0.551 340 E N 0.000 120.028 120.200 -0.287 0.000 2.725 340 E HA 0.000 4.350 4.350 0.001 0.000 0.291 340 E CA 0.000 56.239 56.400 -0.268 0.000 0.976 340 E CB 0.000 29.341 29.700 -0.599 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440