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 2jea_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHMSSTPSNQ NIIPIIKKES IVSLFEKGIR QDGRKLTDYR PLSITLDYAK DATA SEQUENCE KADGSALVKL GTTMVLAGTK LEIDKPYEDT PNQGNLIVNV ELLPLAYETF DATA SEQUENCE EPGPPDENAI ELARVVDRSL RDSKALDLTK LVIEPGKSVW TVWLDVYVLD DATA SEQUENCE YGGNVLDACT LASVAALYNT KVYKVEQHXX XISVNKNEVV GKLPLNYPVV DATA SEQUENCE TISVAKVDKY LVVDPDLDEE SIMDAKISFS YTPDLKIVGI QKSGKGSMSL DATA SEQUENCE QDIDQAENTA RSTAVKLLEE LKKHLGI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.983 174.900 0.139 0.000 0.946 -1 G CA 0.000 45.143 45.100 0.071 0.000 0.502 0 H N -0.683 118.386 119.070 -0.003 0.000 2.915 0 H HA 0.422 4.979 4.556 0.000 0.000 0.263 0 H C -1.957 173.368 175.328 -0.005 0.000 1.373 0 H CA -0.561 55.484 56.048 -0.004 0.000 1.354 0 H CB 0.856 30.615 29.762 -0.005 0.000 1.866 0 H HN 0.677 nan 8.280 nan 0.000 0.479 1 M N 1.845 120.881 119.600 -0.940 0.000 2.593 1 M HA 0.249 4.730 4.480 0.000 0.000 0.290 1 M C -0.364 175.541 176.300 -0.658 0.000 1.244 1 M CA -0.961 53.984 55.300 -0.592 0.000 0.857 1 M CB 2.340 34.779 32.600 -0.268 0.000 1.738 1 M HN 0.549 nan 8.290 nan 0.000 0.461 2 S N 0.926 116.465 115.700 -0.268 0.000 2.429 2 S HA 0.612 5.083 4.470 0.000 0.000 0.302 2 S C -0.801 173.751 174.600 -0.081 0.000 1.115 2 S CA -0.297 57.833 58.200 -0.117 0.000 1.095 2 S CB 0.672 63.860 63.200 -0.019 0.000 0.987 2 S HN 0.611 nan 8.310 nan 0.000 0.474 3 S N 2.996 118.660 115.700 -0.061 0.000 2.568 3 S HA 0.483 4.953 4.470 0.000 0.000 0.302 3 S C -0.434 174.156 174.600 -0.018 0.000 1.082 3 S CA -0.768 57.408 58.200 -0.040 0.000 1.009 3 S CB 1.619 64.793 63.200 -0.042 0.000 1.069 3 S HN 0.787 nan 8.310 nan 0.000 0.500 4 T N 4.420 118.966 114.554 -0.012 0.000 2.867 4 T HA 0.210 4.560 4.350 0.000 0.000 0.297 4 T C -2.282 172.419 174.700 0.002 0.000 0.989 4 T CA -0.596 61.503 62.100 -0.003 0.000 1.159 4 T CB -0.434 68.433 68.868 -0.002 0.000 0.928 4 T HN 0.315 nan 8.240 nan 0.000 0.538 5 P HA 0.175 nan 4.420 nan 0.000 0.267 5 P C -0.407 176.902 177.300 0.016 0.000 1.205 5 P CA -0.463 62.646 63.100 0.016 0.000 0.765 5 P CB 0.324 32.038 31.700 0.023 0.000 0.828 6 S N -0.126 115.583 115.700 0.016 0.000 2.681 6 S HA 0.336 4.806 4.470 0.000 0.000 0.313 6 S C 0.863 175.477 174.600 0.023 0.000 1.137 6 S CA -0.543 57.666 58.200 0.015 0.000 1.045 6 S CB -0.792 62.415 63.200 0.011 0.000 1.208 6 S HN 0.558 nan 8.310 nan 0.000 0.523 7 N N 0.942 119.657 118.700 0.025 0.000 2.389 7 N HA 0.503 5.243 4.740 0.000 0.000 0.260 7 N C 1.239 176.775 175.510 0.043 0.000 1.191 7 N CA 0.465 53.538 53.050 0.038 0.000 0.885 7 N CB -0.687 37.821 38.487 0.034 0.000 1.162 7 N HN 1.024 nan 8.380 nan 0.000 0.512 8 Q N -1.151 118.667 119.800 0.030 0.000 1.826 8 Q HA -0.422 3.918 4.340 0.000 0.000 0.189 8 Q C 1.670 177.686 176.000 0.027 0.000 2.901 8 Q CA 3.420 59.236 55.803 0.022 0.000 0.275 8 Q CB -2.863 25.885 28.738 0.016 0.000 0.398 8 Q HN 2.382 nan 8.270 nan 0.000 0.405 9 N N 0.711 119.445 118.700 0.056 0.000 2.297 9 N HA 0.492 5.232 4.740 0.000 0.000 0.293 9 N C 0.547 176.077 175.510 0.034 0.000 1.263 9 N CA 1.598 54.685 53.050 0.061 0.000 1.131 9 N CB -1.637 36.906 38.487 0.093 0.000 1.491 9 N HN 2.143 nan 8.380 nan 0.000 0.486 10 I N 1.442 122.024 120.570 0.020 0.000 2.224 10 I HA 0.569 4.739 4.170 0.000 0.000 0.293 10 I C 0.759 176.882 176.117 0.010 0.000 1.155 10 I CA -1.181 60.126 61.300 0.012 0.000 1.297 10 I CB -0.979 37.024 38.000 0.006 0.000 1.487 10 I HN 0.814 nan 8.210 nan 0.000 0.564 11 I N 3.746 124.323 120.570 0.013 0.000 2.575 11 I HA 0.648 4.818 4.170 0.000 0.000 0.285 11 I C -2.193 173.924 176.117 0.001 0.000 1.085 11 I CA -1.653 59.652 61.300 0.009 0.000 1.403 11 I CB 0.813 38.820 38.000 0.011 0.000 1.409 11 I HN 0.357 nan 8.210 nan 0.000 0.557 12 P HA 0.190 nan 4.420 nan 0.000 0.268 12 P C 0.752 178.046 177.300 -0.011 0.000 1.205 12 P CA -0.081 63.015 63.100 -0.007 0.000 0.771 12 P CB 0.715 32.410 31.700 -0.009 0.000 0.858 13 I N 2.022 122.585 120.570 -0.011 0.000 2.113 13 I HA -0.349 3.821 4.170 0.000 0.000 0.242 13 I C 1.863 177.967 176.117 -0.021 0.000 1.064 13 I CA 1.750 63.042 61.300 -0.014 0.000 1.320 13 I CB -0.596 37.398 38.000 -0.011 0.000 1.028 13 I HN 0.346 nan 8.210 nan 0.000 0.406 14 I N 0.361 120.919 120.570 -0.019 0.000 2.145 14 I HA -0.355 3.815 4.170 0.000 0.000 0.244 14 I C 2.442 178.540 176.117 -0.032 0.000 1.075 14 I CA 1.704 62.990 61.300 -0.023 0.000 1.332 14 I CB -0.787 37.202 38.000 -0.018 0.000 1.033 14 I HN 0.148 nan 8.210 nan 0.000 0.410 15 K N 1.025 121.408 120.400 -0.029 0.000 2.148 15 K HA -0.119 4.201 4.320 0.000 0.000 0.204 15 K C 2.043 178.612 176.600 -0.052 0.000 1.050 15 K CA 1.292 57.559 56.287 -0.034 0.000 0.942 15 K CB -0.094 32.394 32.500 -0.021 0.000 0.724 15 K HN 0.362 nan 8.250 nan 0.000 0.446 16 K N 0.583 120.953 120.400 -0.049 0.000 2.032 16 K HA -0.185 4.135 4.320 0.000 0.000 0.209 16 K C 2.422 178.959 176.600 -0.105 0.000 1.048 16 K CA 2.050 58.297 56.287 -0.067 0.000 0.927 16 K CB -0.242 32.231 32.500 -0.044 0.000 0.712 16 K HN 0.286 nan 8.250 nan 0.000 0.441 17 E N 1.241 121.391 120.200 -0.084 0.000 2.097 17 E HA -0.231 4.119 4.350 0.000 0.000 0.196 17 E C 1.963 178.485 176.600 -0.131 0.000 1.000 17 E CA 2.171 58.514 56.400 -0.095 0.000 0.804 17 E CB -0.986 28.678 29.700 -0.061 0.000 0.740 17 E HN 0.375 nan 8.360 nan 0.000 0.454 18 S N 0.163 115.796 115.700 -0.111 0.000 2.383 18 S HA -0.013 4.457 4.470 0.000 0.000 0.227 18 S C 2.189 176.689 174.600 -0.167 0.000 1.026 18 S CA 1.175 59.308 58.200 -0.110 0.000 0.981 18 S CB -0.256 62.903 63.200 -0.069 0.000 0.818 18 S HN 0.549 nan 8.310 nan 0.000 0.472 19 I N 1.240 121.689 120.570 -0.202 0.000 2.361 19 I HA -0.093 4.077 4.170 0.000 0.000 0.251 19 I C 1.689 177.411 176.117 -0.658 0.000 1.133 19 I CA 0.926 62.071 61.300 -0.258 0.000 1.413 19 I CB -0.202 37.687 38.000 -0.186 0.000 1.073 19 I HN 0.143 nan 8.210 nan 0.000 0.424 20 V N 0.080 119.492 119.914 -0.836 0.000 3.590 20 V HA -0.061 4.059 4.120 0.000 0.000 0.265 20 V C 2.337 177.989 176.094 -0.738 0.000 1.239 20 V CA 1.002 62.405 62.300 -1.494 0.000 1.117 20 V CB -0.099 31.157 31.823 -0.945 0.000 0.818 20 V HN 0.521 nan 8.190 nan 0.000 0.451 21 S N 1.131 116.604 115.700 -0.378 0.000 2.389 21 S HA -0.228 4.242 4.470 0.000 0.000 0.231 21 S C 1.615 176.158 174.600 -0.095 0.000 1.052 21 S CA 1.646 59.742 58.200 -0.173 0.000 1.053 21 S CB -0.425 62.708 63.200 -0.111 0.000 0.886 21 S HN 0.402 nan 8.310 nan 0.000 0.456 22 L N 0.131 121.325 121.223 -0.048 0.000 2.628 22 L HA 0.466 4.806 4.340 0.000 0.000 0.229 22 L C 1.233 178.191 176.870 0.147 0.000 1.137 22 L CA -0.001 54.871 54.840 0.053 0.000 0.909 22 L CB -0.934 41.161 42.059 0.059 0.000 1.137 22 L HN 0.160 nan 8.230 nan 0.000 0.470 23 F N 0.211 120.006 119.950 -0.258 0.000 2.171 23 F HA -0.185 4.342 4.527 0.000 0.000 0.300 23 F C 2.457 178.065 175.800 -0.321 0.000 1.090 23 F CA 1.020 58.733 58.000 -0.479 0.000 1.293 23 F CB -0.616 37.758 39.000 -1.043 0.000 1.013 23 F HN 0.307 nan 8.300 nan 0.000 0.486 24 E N 1.052 121.287 120.200 0.058 0.000 2.097 24 E HA -0.269 4.082 4.350 0.000 0.000 0.196 24 E C 2.120 178.789 176.600 0.114 0.000 1.000 24 E CA 2.086 58.588 56.400 0.169 0.000 0.804 24 E CB -0.016 29.764 29.700 0.134 0.000 0.740 24 E HN 0.388 nan 8.360 nan 0.000 0.454 25 K N 0.217 120.658 120.400 0.069 0.000 2.551 25 K HA 0.085 4.405 4.320 0.000 0.000 0.192 25 K C 1.315 177.934 176.600 0.033 0.000 1.027 25 K CA 1.053 57.369 56.287 0.048 0.000 1.059 25 K CB -0.811 31.710 32.500 0.035 0.000 0.831 25 K HN 0.429 nan 8.250 nan 0.000 0.508 26 G N 0.172 108.988 108.800 0.027 0.000 2.148 26 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 26 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 26 G C 0.250 175.109 174.900 -0.068 0.000 0.981 26 G CA 0.605 45.695 45.100 -0.017 0.000 0.670 26 G HN 1.311 nan 8.290 nan 0.000 0.528 27 I N -3.911 116.636 120.570 -0.039 0.000 3.108 27 I HA 0.984 5.154 4.170 0.000 0.000 0.312 27 I C 0.001 176.145 176.117 0.045 0.000 1.095 27 I CA -1.982 59.300 61.300 -0.030 0.000 1.000 27 I CB 1.492 39.494 38.000 0.003 0.000 1.229 27 I HN -0.015 nan 8.210 nan 0.000 0.454 28 R N 0.538 121.067 120.500 0.050 0.000 3.006 28 R HA 0.624 4.964 4.340 0.000 0.000 0.235 28 R C 1.254 177.634 176.300 0.133 0.000 1.362 28 R CA 0.122 56.332 56.100 0.183 0.000 1.067 28 R CB 0.490 30.840 30.300 0.084 0.000 1.396 28 R HN 0.759 nan 8.270 nan 0.000 0.504 29 Q N 0.897 120.780 119.800 0.137 0.000 2.133 29 Q HA -0.200 4.141 4.340 0.000 0.000 0.208 29 Q C 0.976 177.000 176.000 0.040 0.000 0.991 29 Q CA 2.408 58.247 55.803 0.060 0.000 0.867 29 Q CB -1.074 27.691 28.738 0.045 0.000 0.911 29 Q HN 0.785 nan 8.270 nan 0.000 0.417 30 D N -2.238 118.185 120.400 0.039 0.000 2.352 30 D HA 0.351 4.991 4.640 0.000 0.000 0.236 30 D C 1.089 177.400 176.300 0.019 0.000 1.148 30 D CA 0.481 54.495 54.000 0.024 0.000 0.844 30 D CB -0.526 40.286 40.800 0.019 0.000 0.933 30 D HN 0.806 nan 8.370 nan 0.000 0.507 31 G N 1.051 109.865 108.800 0.022 0.000 2.205 31 G HA2 -0.394 3.566 3.960 0.000 0.000 0.269 31 G HA3 -0.394 3.566 3.960 0.000 0.000 0.269 31 G C 0.410 175.313 174.900 0.006 0.000 0.977 31 G CA 0.564 45.674 45.100 0.016 0.000 0.652 31 G HN 0.779 nan 8.290 nan 0.000 0.539 32 R N 0.059 120.558 120.500 -0.001 0.000 2.532 32 R HA 0.653 4.993 4.340 0.000 0.000 0.272 32 R C 0.156 176.428 176.300 -0.046 0.000 1.032 32 R CA -0.808 55.281 56.100 -0.017 0.000 1.089 32 R CB 1.028 31.319 30.300 -0.015 0.000 1.098 32 R HN 0.142 nan 8.270 nan 0.000 0.526 33 K N 1.768 122.140 120.400 -0.047 0.000 2.258 33 K HA 0.089 4.410 4.320 0.000 0.000 0.264 33 K C 1.206 177.735 176.600 -0.117 0.000 1.007 33 K CA -0.371 55.875 56.287 -0.068 0.000 0.941 33 K CB 0.773 33.249 32.500 -0.040 0.000 0.966 33 K HN 0.550 nan 8.250 nan 0.000 0.480 34 L N 1.321 122.444 121.223 -0.167 0.000 2.261 34 L HA -0.170 4.170 4.340 0.000 0.000 0.216 34 L C 1.974 178.749 176.870 -0.158 0.000 1.114 34 L CA 1.549 56.243 54.840 -0.243 0.000 0.777 34 L CB -0.853 41.047 42.059 -0.265 0.000 0.910 34 L HN 0.820 nan 8.230 nan 0.000 0.440 35 T N -5.702 108.797 114.554 -0.093 0.000 3.069 35 T HA 0.116 4.466 4.350 0.000 0.000 0.252 35 T C 0.453 175.142 174.700 -0.019 0.000 1.053 35 T CA -0.468 61.601 62.100 -0.051 0.000 0.964 35 T CB 0.019 68.872 68.868 -0.025 0.000 1.005 35 T HN -0.016 nan 8.240 nan 0.000 0.532 36 D N 1.214 121.595 120.400 -0.032 0.000 2.255 36 D HA 0.354 4.994 4.640 0.000 0.000 0.249 36 D C -0.581 175.720 176.300 0.002 0.000 1.078 36 D CA -0.423 53.591 54.000 0.023 0.000 0.896 36 D CB 0.601 41.407 40.800 0.009 0.000 1.194 36 D HN 0.221 nan 8.370 nan 0.000 0.429 37 Y N 0.899 121.190 120.300 -0.015 0.000 2.300 37 Y HA 0.199 4.749 4.550 0.001 0.000 0.328 37 Y C 1.520 177.415 175.900 -0.009 0.000 1.270 37 Y CA -0.043 58.051 58.100 -0.010 0.000 1.352 37 Y CB 0.752 39.210 38.460 -0.004 0.000 1.286 37 Y HN 0.079 nan 8.280 nan 0.000 0.536 38 R N 2.111 122.686 120.500 0.124 0.000 2.801 38 R HA 0.148 4.489 4.340 0.000 0.000 0.273 38 R C -2.357 174.000 176.300 0.094 0.000 1.080 38 R CA -1.476 54.670 56.100 0.077 0.000 1.197 38 R CB -0.460 29.866 30.300 0.043 0.000 1.109 38 R HN 0.382 nan 8.270 nan 0.000 0.535 39 P HA -0.101 nan 4.420 nan 0.000 0.261 39 P C -1.173 176.150 177.300 0.039 0.000 1.173 39 P CA 0.336 63.464 63.100 0.047 0.000 0.760 39 P CB 0.380 32.099 31.700 0.032 0.000 0.783 40 L N 3.580 124.821 121.223 0.031 0.000 2.333 40 L HA 0.614 4.954 4.340 0.000 0.000 0.280 40 L C -0.333 176.503 176.870 -0.057 0.000 1.004 40 L CA -0.147 54.680 54.840 -0.022 0.000 0.820 40 L CB 1.427 43.463 42.059 -0.037 0.000 1.247 40 L HN 0.433 nan 8.230 nan 0.000 0.416 41 S N 5.130 120.761 115.700 -0.115 0.000 2.568 41 S HA 0.846 5.317 4.470 0.000 0.000 0.293 41 S C -0.688 173.756 174.600 -0.260 0.000 1.089 41 S CA -0.732 57.377 58.200 -0.152 0.000 0.945 41 S CB 1.571 64.742 63.200 -0.048 0.000 1.077 41 S HN 0.543 nan 8.310 nan 0.000 0.485 42 I N 1.960 122.347 120.570 -0.306 0.000 2.531 42 I HA 0.256 4.427 4.170 0.000 0.000 0.283 42 I C -0.907 175.168 176.117 -0.071 0.000 1.083 42 I CA -0.431 60.726 61.300 -0.239 0.000 1.071 42 I CB 2.306 40.077 38.000 -0.381 0.000 1.210 42 I HN 0.650 nan 8.210 nan 0.000 0.450 43 T N 6.870 121.395 114.554 -0.048 0.000 2.753 43 T HA 0.532 4.882 4.350 0.000 0.000 0.297 43 T C 0.161 174.896 174.700 0.058 0.000 0.981 43 T CA -0.397 61.716 62.100 0.021 0.000 0.956 43 T CB 0.646 69.522 68.868 0.013 0.000 0.936 43 T HN 0.261 nan 8.240 nan 0.000 0.463 44 L N 2.429 123.695 121.223 0.072 0.000 2.439 44 L HA 0.348 4.688 4.340 0.000 0.000 0.261 44 L C 1.168 178.097 176.870 0.100 0.000 1.153 44 L CA -0.440 54.447 54.840 0.079 0.000 0.808 44 L CB 0.196 42.293 42.059 0.063 0.000 1.126 44 L HN 0.662 nan 8.230 nan 0.000 0.460 45 D N -0.514 119.939 120.400 0.089 0.000 2.882 45 D HA -0.320 4.321 4.640 0.000 0.000 0.229 45 D C 0.733 177.088 176.300 0.092 0.000 1.167 45 D CA 0.922 54.966 54.000 0.072 0.000 0.759 45 D CB -0.847 39.979 40.800 0.044 0.000 1.088 45 D HN 0.589 nan 8.370 nan 0.000 0.425 46 Y N 0.259 120.566 120.300 0.010 0.000 2.145 46 Y HA 0.073 4.623 4.550 0.001 0.000 0.286 46 Y C 1.383 177.285 175.900 0.003 0.000 1.145 46 Y CA 1.888 59.992 58.100 0.008 0.000 1.148 46 Y CB -0.145 38.320 38.460 0.008 0.000 0.981 46 Y HN 0.248 nan 8.280 nan 0.000 0.507 47 A N 1.248 124.088 122.820 0.033 0.000 2.366 47 A HA 0.266 4.586 4.320 0.000 0.000 0.322 47 A C 0.939 178.496 177.584 -0.046 0.000 1.397 47 A CA -0.650 51.355 52.037 -0.053 0.000 0.984 47 A CB 0.211 19.225 19.000 0.023 0.000 1.149 47 A HN 0.297 nan 8.150 nan 0.000 0.540 48 K N 1.719 122.069 120.400 -0.084 0.000 2.288 48 K HA -0.036 4.284 4.320 0.000 0.000 0.201 48 K C 0.802 177.390 176.600 -0.020 0.000 1.048 48 K CA 1.109 57.368 56.287 -0.048 0.000 0.956 48 K CB 0.132 32.593 32.500 -0.064 0.000 0.746 48 K HN 0.669 nan 8.250 nan 0.000 0.461 49 K N 0.564 120.948 120.400 -0.027 0.000 2.374 49 K HA 0.171 4.491 4.320 0.000 0.000 0.196 49 K C 0.434 177.035 176.600 0.001 0.000 1.023 49 K CA -0.196 56.082 56.287 -0.015 0.000 1.103 49 K CB 0.683 33.164 32.500 -0.032 0.000 0.848 49 K HN -0.016 nan 8.250 nan 0.000 0.528 50 A N 1.344 124.168 122.820 0.008 0.000 2.340 50 A HA 0.099 4.419 4.320 0.000 0.000 0.268 50 A C 0.273 177.891 177.584 0.055 0.000 1.100 50 A CA -0.437 51.617 52.037 0.028 0.000 0.803 50 A CB 0.433 19.449 19.000 0.026 0.000 1.043 50 A HN 0.028 nan 8.150 nan 0.000 0.488 51 D N 0.875 121.319 120.400 0.073 0.000 2.183 51 D HA 0.143 4.783 4.640 0.000 0.000 0.203 51 D C 0.898 177.212 176.300 0.023 0.000 0.969 51 D CA 1.980 56.034 54.000 0.089 0.000 0.842 51 D CB 0.120 40.979 40.800 0.098 0.000 0.957 51 D HN 0.718 nan 8.370 nan 0.000 0.484 52 G N -0.950 107.865 108.800 0.025 0.000 2.733 52 G HA2 0.526 4.486 3.960 0.000 0.000 0.297 52 G HA3 0.526 4.486 3.960 0.000 0.000 0.297 52 G C -1.205 173.722 174.900 0.045 0.000 1.422 52 G CA -0.373 44.741 45.100 0.022 0.000 0.942 52 G HN 0.095 nan 8.290 nan 0.000 0.510 53 S N -1.030 114.704 115.700 0.057 0.000 2.570 53 S HA 0.916 5.386 4.470 0.000 0.000 0.270 53 S C -0.811 173.840 174.600 0.084 0.000 1.149 53 S CA -0.269 57.977 58.200 0.076 0.000 0.837 53 S CB 1.924 65.179 63.200 0.092 0.000 1.124 53 S HN 2.401 nan 8.310 nan 0.000 0.465 54 A N 1.191 124.059 122.820 0.081 0.000 2.485 54 A HA 0.627 4.947 4.320 0.000 0.000 0.285 54 A C -1.492 176.099 177.584 0.012 0.000 1.045 54 A CA -0.506 51.560 52.037 0.049 0.000 0.792 54 A CB 1.034 20.054 19.000 0.033 0.000 1.307 54 A HN 1.200 nan 8.150 nan 0.000 0.406 55 L N 3.581 124.775 121.223 -0.048 0.000 2.260 55 L HA 0.622 4.962 4.340 0.000 0.000 0.289 55 L C -0.701 176.084 176.870 -0.141 0.000 1.057 55 L CA 0.022 54.758 54.840 -0.173 0.000 0.811 55 L CB 1.148 42.909 42.059 -0.497 0.000 1.184 55 L HN 0.447 nan 8.230 nan 0.000 0.429 56 V N 5.791 125.640 119.914 -0.107 0.000 2.435 56 V HA 0.472 4.592 4.120 0.000 0.000 0.290 56 V C -0.176 175.863 176.094 -0.091 0.000 1.030 56 V CA -0.781 61.458 62.300 -0.102 0.000 0.881 56 V CB 1.584 33.363 31.823 -0.073 0.000 0.983 56 V HN 0.647 nan 8.190 nan 0.000 0.445 57 K N 4.936 125.280 120.400 -0.092 0.000 2.450 57 K HA 0.598 4.918 4.320 0.000 0.000 0.257 57 K C -1.459 175.116 176.600 -0.043 0.000 0.953 57 K CA -0.771 55.478 56.287 -0.063 0.000 0.844 57 K CB 2.181 34.644 32.500 -0.061 0.000 1.103 57 K HN 0.387 nan 8.250 nan 0.000 0.429 58 L N 3.111 124.322 121.223 -0.021 0.000 2.388 58 L HA 0.387 4.728 4.340 0.000 0.000 0.267 58 L C 0.537 177.413 176.870 0.011 0.000 0.995 58 L CA 0.653 55.501 54.840 0.014 0.000 0.864 58 L CB 0.649 42.733 42.059 0.041 0.000 1.216 58 L HN 0.925 nan 8.230 nan 0.000 0.430 59 G N 3.606 112.416 108.800 0.016 0.000 2.629 59 G HA2 -0.445 3.515 3.960 0.000 0.000 0.313 59 G HA3 -0.445 3.515 3.960 0.000 0.000 0.313 59 G C 0.708 175.610 174.900 0.003 0.000 1.217 59 G CA 0.874 45.980 45.100 0.010 0.000 0.994 59 G HN 1.155 nan 8.290 nan 0.000 0.549 60 T N -1.917 112.639 114.554 0.004 0.000 3.086 60 T HA 0.430 4.780 4.350 0.000 0.000 0.250 60 T C 0.993 175.694 174.700 0.002 0.000 1.074 60 T CA 1.328 63.434 62.100 0.009 0.000 0.988 60 T CB 0.078 68.960 68.868 0.024 0.000 0.988 60 T HN 0.680 nan 8.240 nan 0.000 0.530 61 T N 3.177 117.718 114.554 -0.022 0.000 2.851 61 T HA 0.517 4.867 4.350 0.000 0.000 0.298 61 T C -0.543 174.136 174.700 -0.034 0.000 0.977 61 T CA -0.241 61.829 62.100 -0.049 0.000 1.126 61 T CB 0.693 69.503 68.868 -0.097 0.000 0.916 61 T HN 0.436 nan 8.240 nan 0.000 0.529 62 M N 4.259 123.846 119.600 -0.022 0.000 2.267 62 M HA 0.608 5.089 4.480 0.000 0.000 0.289 62 M C -2.035 174.265 176.300 0.000 0.000 1.043 62 M CA -0.620 54.668 55.300 -0.021 0.000 0.928 62 M CB 1.338 33.929 32.600 -0.015 0.000 1.613 62 M HN 0.347 nan 8.290 nan 0.000 0.450 63 V N 5.342 125.249 119.914 -0.011 0.000 2.623 63 V HA 0.514 4.634 4.120 0.000 0.000 0.304 63 V C -1.380 174.727 176.094 0.022 0.000 1.054 63 V CA -0.737 61.577 62.300 0.024 0.000 0.882 63 V CB 1.911 33.743 31.823 0.014 0.000 1.002 63 V HN 0.794 nan 8.190 nan 0.000 0.424 64 L N 5.147 126.417 121.223 0.078 0.000 2.294 64 L HA 0.895 5.235 4.340 0.000 0.000 0.283 64 L C 0.246 177.187 176.870 0.119 0.000 1.015 64 L CA -0.069 54.818 54.840 0.078 0.000 0.831 64 L CB 0.987 43.105 42.059 0.099 0.000 1.217 64 L HN 0.768 nan 8.230 nan 0.000 0.420 65 A N 3.466 126.341 122.820 0.092 0.000 2.312 65 A HA 0.913 5.233 4.320 0.000 0.000 0.326 65 A C 0.054 177.689 177.584 0.085 0.000 1.172 65 A CA 0.125 52.224 52.037 0.103 0.000 0.821 65 A CB 0.971 20.024 19.000 0.089 0.000 1.166 65 A HN 0.898 nan 8.150 nan 0.000 0.493 66 G N 0.118 108.966 108.800 0.080 0.000 2.659 66 G HA2 0.632 4.592 3.960 0.000 0.000 0.296 66 G HA3 0.632 4.592 3.960 0.000 0.000 0.296 66 G C -0.615 174.333 174.900 0.079 0.000 1.369 66 G CA 0.041 45.178 45.100 0.062 0.000 0.937 66 G HN 1.178 nan 8.290 nan 0.000 0.485 67 T N -0.767 113.832 114.554 0.075 0.000 2.856 67 T HA 0.779 5.129 4.350 0.000 0.000 0.283 67 T C -0.792 173.973 174.700 0.108 0.000 1.008 67 T CA -0.977 61.183 62.100 0.100 0.000 0.997 67 T CB 2.365 71.271 68.868 0.064 0.000 0.992 67 T HN 0.311 nan 8.240 nan 0.000 0.454 68 K N 2.277 122.783 120.400 0.177 0.000 2.397 68 K HA 0.539 4.859 4.320 0.000 0.000 0.253 68 K C -1.332 175.442 176.600 0.291 0.000 0.932 68 K CA -0.786 55.611 56.287 0.183 0.000 0.795 68 K CB 2.459 35.029 32.500 0.116 0.000 1.159 68 K HN 0.487 nan 8.250 nan 0.000 0.424 69 L N 2.285 123.643 121.223 0.224 0.000 2.295 69 L HA 0.364 4.704 4.340 0.000 0.000 0.285 69 L C 0.070 177.204 176.870 0.440 0.000 1.035 69 L CA 0.083 55.089 54.840 0.276 0.000 0.806 69 L CB 1.160 43.212 42.059 -0.013 0.000 1.214 69 L HN 0.506 nan 8.230 nan 0.000 0.426 70 E N 3.207 123.721 120.200 0.524 0.000 2.288 70 E HA 0.520 4.870 4.350 0.000 0.000 0.268 70 E C -1.018 175.770 176.600 0.313 0.000 0.885 70 E CA -0.841 55.813 56.400 0.424 0.000 0.767 70 E CB 2.599 32.529 29.700 0.384 0.000 1.220 70 E HN 0.373 nan 8.360 nan 0.000 0.427 71 I N 1.846 122.445 120.570 0.048 0.000 2.474 71 I HA 0.217 4.387 4.170 0.000 0.000 0.287 71 I C 0.000 176.049 176.117 -0.114 0.000 1.048 71 I CA 0.290 61.443 61.300 -0.246 0.000 1.383 71 I CB 0.571 38.339 38.000 -0.388 0.000 1.412 71 I HN 0.349 nan 8.210 nan 0.000 0.531 72 D N 3.188 123.493 120.400 -0.159 0.000 2.599 72 D HA 0.323 4.963 4.640 0.000 0.000 0.252 72 D C -0.550 175.659 176.300 -0.151 0.000 1.232 72 D CA -0.521 53.408 54.000 -0.118 0.000 0.819 72 D CB 1.760 42.486 40.800 -0.122 0.000 1.401 72 D HN 0.396 nan 8.370 nan 0.000 0.429 73 K N 1.394 121.716 120.400 -0.130 0.000 2.322 73 K HA 0.451 4.771 4.320 0.000 0.000 0.283 73 K C -2.321 174.163 176.600 -0.193 0.000 1.042 73 K CA -1.118 55.094 56.287 -0.124 0.000 0.958 73 K CB -0.444 32.011 32.500 -0.075 0.000 0.984 73 K HN 0.239 nan 8.250 nan 0.000 0.473 74 P HA 0.062 nan 4.420 nan 0.000 0.271 74 P C -0.810 176.413 177.300 -0.130 0.000 1.218 74 P CA -0.275 62.714 63.100 -0.185 0.000 0.780 74 P CB 0.115 31.759 31.700 -0.094 0.000 0.901 75 Y N -0.109 120.173 120.300 -0.031 0.000 2.721 75 Y HA 0.074 4.624 4.550 0.000 0.000 0.329 75 Y C 2.331 178.219 175.900 -0.021 0.000 1.211 75 Y CA 0.876 58.961 58.100 -0.025 0.000 1.512 75 Y CB -1.069 37.374 38.460 -0.028 0.000 1.249 75 Y HN 0.545 nan 8.280 nan 0.000 0.549 76 E N 2.130 122.414 120.200 0.139 0.000 2.209 76 E HA -0.218 4.132 4.350 0.000 0.000 0.196 76 E C 1.367 178.000 176.600 0.055 0.000 0.993 76 E CA 1.569 58.010 56.400 0.067 0.000 0.819 76 E CB -0.582 29.147 29.700 0.048 0.000 0.745 76 E HN 0.793 nan 8.360 nan 0.000 0.477 77 D N -0.177 120.263 120.400 0.067 0.000 2.347 77 D HA -0.072 4.568 4.640 0.000 0.000 0.213 77 D C 0.899 177.226 176.300 0.046 0.000 0.985 77 D CA 1.425 55.449 54.000 0.040 0.000 0.879 77 D CB -0.069 40.742 40.800 0.018 0.000 0.919 77 D HN 0.438 nan 8.370 nan 0.000 0.526 78 T N -1.958 112.640 114.554 0.073 0.000 3.542 78 T HA 0.299 4.649 4.350 0.000 0.000 0.276 78 T C -2.191 172.532 174.700 0.040 0.000 1.412 78 T CA -1.134 61.002 62.100 0.059 0.000 1.664 78 T CB 1.593 70.511 68.868 0.084 0.000 0.863 78 T HN -0.202 nan 8.240 nan 0.000 0.661 79 P HA 0.057 nan 4.420 nan 0.000 0.229 79 P C 0.279 177.573 177.300 -0.012 0.000 1.160 79 P CA 0.526 63.626 63.100 -0.000 0.000 0.777 79 P CB 0.133 31.832 31.700 -0.001 0.000 0.814 80 N N 0.188 118.887 118.700 -0.003 0.000 2.380 80 N HA 0.131 4.871 4.740 0.000 0.000 0.255 80 N C 0.153 175.661 175.510 -0.004 0.000 1.158 80 N CA 0.137 53.183 53.050 -0.006 0.000 0.878 80 N CB 0.592 39.077 38.487 -0.002 0.000 1.138 80 N HN 0.401 nan 8.380 nan 0.000 0.509 81 Q N -0.814 118.982 119.800 -0.006 0.000 2.416 81 Q HA 0.585 4.925 4.340 0.000 0.000 0.281 81 Q C -0.090 175.896 176.000 -0.023 0.000 1.067 81 Q CA -0.989 54.812 55.803 -0.004 0.000 0.809 81 Q CB 2.164 30.910 28.738 0.012 0.000 1.418 81 Q HN 0.130 nan 8.270 nan 0.000 0.411 82 G N 0.873 109.665 108.800 -0.013 0.000 2.537 82 G HA2 0.441 4.401 3.960 0.000 0.000 0.297 82 G HA3 0.441 4.401 3.960 0.000 0.000 0.297 82 G C -0.538 174.331 174.900 -0.051 0.000 1.310 82 G CA -0.424 44.659 45.100 -0.028 0.000 1.027 82 G HN 0.480 nan 8.290 nan 0.000 0.505 83 N N -0.863 117.781 118.700 -0.092 0.000 2.370 83 N HA 0.508 5.248 4.740 0.000 0.000 0.303 83 N C -1.436 174.002 175.510 -0.121 0.000 1.103 83 N CA -0.476 52.499 53.050 -0.123 0.000 0.848 83 N CB 2.503 40.824 38.487 -0.276 0.000 1.235 83 N HN 0.361 nan 8.380 nan 0.000 0.496 84 L N 1.710 122.878 121.223 -0.093 0.000 2.381 84 L HA 0.631 4.971 4.340 0.000 0.000 0.274 84 L C -1.436 175.363 176.870 -0.118 0.000 0.988 84 L CA -0.389 54.389 54.840 -0.104 0.000 0.824 84 L CB 1.018 43.047 42.059 -0.050 0.000 1.263 84 L HN 0.480 nan 8.230 nan 0.000 0.410 85 I N 6.083 126.546 120.570 -0.178 0.000 2.410 85 I HA 0.439 4.609 4.170 0.000 0.000 0.286 85 I C -0.930 175.199 176.117 0.019 0.000 1.009 85 I CA -0.891 60.326 61.300 -0.138 0.000 1.111 85 I CB 1.907 39.658 38.000 -0.415 0.000 1.262 85 I HN 0.259 nan 8.210 nan 0.000 0.443 86 V N 6.078 126.022 119.914 0.049 0.000 2.417 86 V HA 0.444 4.564 4.120 0.000 0.000 0.291 86 V C -0.199 175.956 176.094 0.102 0.000 1.024 86 V CA -0.608 61.742 62.300 0.082 0.000 0.861 86 V CB 1.602 33.455 31.823 0.051 0.000 0.985 86 V HN 0.662 nan 8.190 nan 0.000 0.436 87 N N 3.103 121.885 118.700 0.136 0.000 2.296 87 N HA 0.602 5.343 4.740 0.000 0.000 0.294 87 N C -1.205 174.359 175.510 0.091 0.000 1.033 87 N CA -0.295 52.827 53.050 0.120 0.000 0.839 87 N CB 2.677 41.269 38.487 0.175 0.000 1.395 87 N HN 0.378 nan 8.380 nan 0.000 0.479 88 V N 1.709 121.637 119.914 0.023 0.000 2.495 88 V HA 0.386 4.506 4.120 0.000 0.000 0.298 88 V C -0.081 175.935 176.094 -0.131 0.000 1.031 88 V CA -0.669 61.616 62.300 -0.025 0.000 0.871 88 V CB 2.151 33.964 31.823 -0.016 0.000 0.988 88 V HN 0.489 nan 8.190 nan 0.000 0.432 89 E N 4.407 124.439 120.200 -0.280 0.000 2.191 89 E HA 0.428 4.779 4.350 0.000 0.000 0.263 89 E C -1.164 175.277 176.600 -0.265 0.000 0.881 89 E CA -0.644 55.524 56.400 -0.387 0.000 0.757 89 E CB 2.559 31.797 29.700 -0.771 0.000 1.147 89 E HN 0.535 nan 8.360 nan 0.000 0.414 90 L N 4.833 125.932 121.223 -0.207 0.000 2.356 90 L HA 0.237 4.577 4.340 0.000 0.000 0.282 90 L C 0.216 177.050 176.870 -0.059 0.000 1.132 90 L CA -0.198 54.550 54.840 -0.154 0.000 0.923 90 L CB -0.330 41.407 42.059 -0.537 0.000 1.278 90 L HN 0.346 nan 8.230 nan 0.000 0.436 91 L N 5.272 126.548 121.223 0.088 0.000 2.461 91 L HA 0.123 4.463 4.340 0.000 0.000 0.272 91 L C -0.843 176.189 176.870 0.271 0.000 1.197 91 L CA -1.343 53.570 54.840 0.122 0.000 0.836 91 L CB 0.448 42.590 42.059 0.138 0.000 1.105 91 L HN 0.345 nan 8.230 nan 0.000 0.477 92 P HA -0.107 nan 4.420 nan 0.000 0.230 92 P C 1.413 178.816 177.300 0.172 0.000 1.158 92 P CA 0.717 63.951 63.100 0.224 0.000 0.769 92 P CB 0.273 32.054 31.700 0.135 0.000 0.807 93 L N 0.230 121.550 121.223 0.161 0.000 2.083 93 L HA -0.106 4.234 4.340 0.000 0.000 0.209 93 L C 2.817 179.771 176.870 0.139 0.000 1.083 93 L CA 1.914 56.832 54.840 0.129 0.000 0.752 93 L CB -1.617 40.521 42.059 0.131 0.000 0.899 93 L HN -0.051 nan 8.230 nan 0.000 0.433 94 A N -2.056 120.896 122.820 0.221 0.000 1.933 94 A HA -0.161 4.159 4.320 0.000 0.000 0.218 94 A C 0.620 178.299 177.584 0.158 0.000 1.175 94 A CA 1.416 53.600 52.037 0.245 0.000 0.628 94 A CB -0.301 18.971 19.000 0.454 0.000 0.814 94 A HN 0.348 nan 8.150 nan 0.000 0.444 95 Y N -2.498 117.674 120.300 -0.214 0.000 2.558 95 Y HA 0.377 4.927 4.550 0.000 0.000 0.333 95 Y C 0.563 176.276 175.900 -0.313 0.000 1.125 95 Y CA -0.755 57.066 58.100 -0.465 0.000 1.039 95 Y CB 0.971 38.686 38.460 -1.241 0.000 1.331 95 Y HN 0.258 nan 8.280 nan 0.000 0.456 96 E N 0.566 120.338 120.200 -0.713 0.000 2.153 96 E HA -0.150 4.200 4.350 0.000 0.000 0.194 96 E C 1.138 177.569 176.600 -0.282 0.000 0.988 96 E CA 2.020 58.169 56.400 -0.418 0.000 0.811 96 E CB 0.314 29.770 29.700 -0.406 0.000 0.746 96 E HN 0.754 nan 8.360 nan 0.000 0.466 97 T N -1.699 112.646 114.554 -0.349 0.000 3.086 97 T HA 0.118 4.468 4.350 0.000 0.000 0.250 97 T C 0.328 175.160 174.700 0.220 0.000 1.074 97 T CA -0.487 61.585 62.100 -0.047 0.000 0.988 97 T CB -0.166 68.700 68.868 -0.004 0.000 0.988 97 T HN -0.115 nan 8.240 nan 0.000 0.530 98 F N 3.069 123.064 119.950 0.076 0.000 2.538 98 F HA 0.582 5.109 4.527 0.000 0.000 0.371 98 F C 0.968 176.783 175.800 0.024 0.000 1.087 98 F CA -1.358 56.674 58.000 0.054 0.000 1.250 98 F CB -0.343 38.702 39.000 0.075 0.000 1.110 98 F HN 0.359 nan 8.300 nan 0.000 0.570 99 E N 4.119 124.434 120.200 0.192 0.000 2.263 99 E HA 0.657 5.007 4.350 0.000 0.000 0.264 99 E C -2.775 173.863 176.600 0.064 0.000 0.923 99 E CA -2.165 54.295 56.400 0.101 0.000 0.802 99 E CB 0.758 30.498 29.700 0.066 0.000 1.228 99 E HN 0.377 nan 8.360 nan 0.000 0.417 100 P HA 0.600 nan 4.420 nan 0.000 0.281 100 P C 0.048 177.357 177.300 0.014 0.000 1.252 100 P CA 0.274 63.393 63.100 0.031 0.000 0.778 100 P CB 1.197 32.920 31.700 0.038 0.000 0.895 101 G N 2.689 111.488 108.800 -0.003 0.000 2.430 101 G HA2 0.466 4.426 3.960 0.000 0.000 0.300 101 G HA3 0.466 4.426 3.960 0.000 0.000 0.300 101 G C -3.248 171.639 174.900 -0.022 0.000 1.330 101 G CA -0.880 44.216 45.100 -0.007 0.000 0.813 101 G HN 0.308 nan 8.290 nan 0.000 0.487 102 P HA 0.390 nan 4.420 nan 0.000 0.270 102 P C -2.409 174.859 177.300 -0.052 0.000 1.223 102 P CA -0.760 62.322 63.100 -0.030 0.000 0.785 102 P CB -0.221 31.466 31.700 -0.023 0.000 0.923 103 P HA -0.024 nan 4.420 nan 0.000 0.263 103 P C -0.118 177.133 177.300 -0.082 0.000 1.175 103 P CA 0.369 63.417 63.100 -0.088 0.000 0.761 103 P CB 0.212 31.866 31.700 -0.076 0.000 0.794 104 D N 1.927 122.270 120.400 -0.096 0.000 2.478 104 D HA -0.008 4.632 4.640 0.000 0.000 0.274 104 D C 1.077 177.343 176.300 -0.057 0.000 1.234 104 D CA -0.413 53.547 54.000 -0.066 0.000 1.069 104 D CB 0.353 41.106 40.800 -0.078 0.000 1.113 104 D HN 0.529 nan 8.370 nan 0.000 0.571 105 E N -0.223 119.971 120.200 -0.011 0.000 2.153 105 E HA -0.221 4.129 4.350 0.000 0.000 0.194 105 E C 1.230 177.819 176.600 -0.019 0.000 0.988 105 E CA 0.892 57.294 56.400 0.003 0.000 0.811 105 E CB -0.326 29.414 29.700 0.067 0.000 0.746 105 E HN 0.319 nan 8.360 nan 0.000 0.466 106 N N 1.326 120.002 118.700 -0.039 0.000 2.216 106 N HA -0.071 4.669 4.740 0.000 0.000 0.183 106 N C 1.941 177.422 175.510 -0.047 0.000 1.017 106 N CA 1.360 54.388 53.050 -0.036 0.000 0.861 106 N CB -0.196 38.264 38.487 -0.044 0.000 0.986 106 N HN 0.325 nan 8.380 nan 0.000 0.428 107 A N 1.422 124.189 122.820 -0.088 0.000 1.930 107 A HA 0.005 4.325 4.320 0.000 0.000 0.217 107 A C 2.311 179.862 177.584 -0.054 0.000 1.175 107 A CA 0.674 52.660 52.037 -0.086 0.000 0.627 107 A CB -0.522 18.396 19.000 -0.135 0.000 0.815 107 A HN 0.132 nan 8.150 nan 0.000 0.443 108 I N -0.513 120.027 120.570 -0.051 0.000 2.202 108 I HA -0.249 3.921 4.170 0.000 0.000 0.242 108 I C 2.578 178.680 176.117 -0.024 0.000 1.091 108 I CA 1.748 63.025 61.300 -0.037 0.000 1.368 108 I CB -0.220 37.750 38.000 -0.050 0.000 1.058 108 I HN 0.560 nan 8.210 nan 0.000 0.410 109 E N 1.397 121.585 120.200 -0.021 0.000 2.051 109 E HA -0.242 4.108 4.350 0.000 0.000 0.192 109 E C 2.374 178.968 176.600 -0.010 0.000 0.991 109 E CA 1.279 57.671 56.400 -0.013 0.000 0.799 109 E CB -0.093 29.602 29.700 -0.008 0.000 0.748 109 E HN 0.427 nan 8.360 nan 0.000 0.449 110 L N 0.702 121.920 121.223 -0.008 0.000 1.990 110 L HA -0.265 4.076 4.340 0.000 0.000 0.213 110 L C 2.778 179.649 176.870 0.002 0.000 1.072 110 L CA 1.538 56.377 54.840 -0.002 0.000 0.755 110 L CB -0.598 41.461 42.059 -0.001 0.000 0.889 110 L HN 0.269 nan 8.230 nan 0.000 0.432 111 A N -0.268 122.552 122.820 0.000 0.000 1.917 111 A HA -0.249 4.071 4.320 0.000 0.000 0.219 111 A C 2.374 179.964 177.584 0.009 0.000 1.182 111 A CA 1.938 53.982 52.037 0.011 0.000 0.633 111 A CB -0.516 18.491 19.000 0.012 0.000 0.819 111 A HN 0.378 nan 8.150 nan 0.000 0.448 112 R N -1.169 119.331 120.500 -0.000 0.000 2.100 112 R HA 0.035 4.375 4.340 0.000 0.000 0.220 112 R C 2.018 178.314 176.300 -0.006 0.000 1.091 112 R CA 1.086 57.183 56.100 -0.004 0.000 0.986 112 R CB -0.300 29.993 30.300 -0.011 0.000 0.888 112 R HN 0.392 nan 8.270 nan 0.000 0.444 113 V N 0.481 120.391 119.914 -0.008 0.000 2.358 113 V HA -0.188 3.932 4.120 0.000 0.000 0.246 113 V C 2.251 178.343 176.094 -0.002 0.000 1.047 113 V CA 1.450 63.743 62.300 -0.012 0.000 1.035 113 V CB -0.156 31.656 31.823 -0.018 0.000 0.658 113 V HN 0.098 nan 8.190 nan 0.000 0.452 114 V N 0.375 120.293 119.914 0.007 0.000 2.358 114 V HA -0.265 3.855 4.120 0.000 0.000 0.246 114 V C 2.421 178.526 176.094 0.019 0.000 1.047 114 V CA 2.288 64.599 62.300 0.019 0.000 1.035 114 V CB -0.684 31.155 31.823 0.027 0.000 0.658 114 V HN 0.672 nan 8.190 nan 0.000 0.452 115 D N 0.143 120.552 120.400 0.015 0.000 2.123 115 D HA -0.223 4.417 4.640 0.000 0.000 0.196 115 D C 2.362 178.667 176.300 0.008 0.000 0.992 115 D CA 1.530 55.538 54.000 0.012 0.000 0.833 115 D CB 0.049 40.853 40.800 0.008 0.000 0.954 115 D HN 0.363 nan 8.370 nan 0.000 0.455 116 R N 0.091 120.593 120.500 0.003 0.000 2.081 116 R HA -0.049 4.291 4.340 0.000 0.000 0.235 116 R C 2.767 179.072 176.300 0.008 0.000 1.131 116 R CA 1.256 57.356 56.100 0.000 0.000 0.960 116 R CB -0.103 30.192 30.300 -0.009 0.000 0.856 116 R HN 0.074 nan 8.270 nan 0.000 0.436 117 S N 1.066 116.772 115.700 0.010 0.000 2.368 117 S HA -0.104 4.366 4.470 0.000 0.000 0.225 117 S C 1.931 176.556 174.600 0.042 0.000 1.030 117 S CA 1.109 59.321 58.200 0.020 0.000 0.999 117 S CB -0.175 63.038 63.200 0.022 0.000 0.844 117 S HN 0.213 nan 8.310 nan 0.000 0.459 118 L N 0.669 121.915 121.223 0.039 0.000 2.056 118 L HA -0.046 4.294 4.340 0.000 0.000 0.207 118 L C 2.745 179.636 176.870 0.035 0.000 1.078 118 L CA 1.208 56.074 54.840 0.043 0.000 0.749 118 L CB -0.434 41.642 42.059 0.028 0.000 0.901 118 L HN 0.221 nan 8.230 nan 0.000 0.433 119 R N 0.276 120.790 120.500 0.023 0.000 2.062 119 R HA -0.147 4.193 4.340 0.000 0.000 0.231 119 R C 1.757 178.074 176.300 0.028 0.000 1.136 119 R CA 1.783 57.893 56.100 0.017 0.000 0.948 119 R CB -0.037 30.268 30.300 0.009 0.000 0.845 119 R HN 0.299 nan 8.270 nan 0.000 0.430 120 D N -0.270 120.148 120.400 0.030 0.000 2.317 120 D HA -0.078 4.562 4.640 0.000 0.000 0.211 120 D C 1.776 178.113 176.300 0.061 0.000 0.966 120 D CA 1.183 55.203 54.000 0.034 0.000 0.876 120 D CB 0.108 40.919 40.800 0.018 0.000 0.927 120 D HN 0.311 nan 8.370 nan 0.000 0.519 121 S N 0.647 116.400 115.700 0.089 0.000 2.453 121 S HA -0.116 4.354 4.470 0.000 0.000 0.231 121 S C 1.050 175.799 174.600 0.248 0.000 1.005 121 S CA 0.369 58.669 58.200 0.167 0.000 0.949 121 S CB -0.176 63.154 63.200 0.216 0.000 0.774 121 S HN 0.187 nan 8.310 nan 0.000 0.510 122 K N -0.073 120.408 120.400 0.134 0.000 3.209 122 K HA -0.237 4.084 4.320 0.000 0.000 0.289 122 K C 1.175 177.741 176.600 -0.058 0.000 1.191 122 K CA 0.480 56.812 56.287 0.074 0.000 0.851 122 K CB -2.279 30.292 32.500 0.117 0.000 1.242 122 K HN 0.529 nan 8.250 nan 0.000 0.480 123 A N 0.595 123.397 122.820 -0.031 0.000 1.877 123 A HA -0.043 4.277 4.320 0.000 0.000 0.216 123 A C 0.996 178.407 177.584 -0.290 0.000 1.186 123 A CA 1.258 53.117 52.037 -0.296 0.000 0.620 123 A CB 0.064 19.076 19.000 0.021 0.000 0.822 123 A HN 0.273 nan 8.150 nan 0.000 0.443 124 L N 0.784 121.916 121.223 -0.151 0.000 2.276 124 L HA 0.407 4.747 4.340 0.000 0.000 0.286 124 L C -0.989 175.820 176.870 -0.101 0.000 1.024 124 L CA -0.625 54.130 54.840 -0.142 0.000 0.826 124 L CB 1.187 43.183 42.059 -0.106 0.000 1.211 124 L HN 0.170 nan 8.230 nan 0.000 0.422 125 D N 4.702 125.037 120.400 -0.109 0.000 2.411 125 D HA 0.125 4.765 4.640 0.000 0.000 0.225 125 D C 1.068 177.341 176.300 -0.046 0.000 1.156 125 D CA -0.032 53.927 54.000 -0.069 0.000 0.874 125 D CB 0.841 41.597 40.800 -0.073 0.000 1.034 125 D HN 0.637 nan 8.370 nan 0.000 0.502 126 L N 2.732 123.939 121.223 -0.028 0.000 2.275 126 L HA -0.136 4.204 4.340 0.000 0.000 0.215 126 L C 2.432 179.302 176.870 -0.001 0.000 1.119 126 L CA 1.282 56.114 54.840 -0.013 0.000 0.790 126 L CB -0.543 41.513 42.059 -0.006 0.000 0.919 126 L HN 0.483 nan 8.230 nan 0.000 0.443 127 T N -3.144 111.408 114.554 -0.004 0.000 3.007 127 T HA -0.169 4.181 4.350 0.000 0.000 0.270 127 T C 1.635 176.339 174.700 0.005 0.000 1.107 127 T CA 0.805 62.906 62.100 0.000 0.000 1.118 127 T CB -0.193 68.674 68.868 -0.002 0.000 0.889 127 T HN 0.324 nan 8.240 nan 0.000 0.506 128 K N 0.631 121.030 120.400 -0.001 0.000 2.432 128 K HA 0.237 4.558 4.320 0.000 0.000 0.196 128 K C 1.422 178.052 176.600 0.049 0.000 1.038 128 K CA 0.470 56.761 56.287 0.006 0.000 0.986 128 K CB -0.102 32.383 32.500 -0.026 0.000 0.782 128 K HN 0.409 nan 8.250 nan 0.000 0.485 129 L N 1.274 122.539 121.223 0.071 0.000 2.653 129 L HA 0.125 4.466 4.340 0.000 0.000 0.231 129 L C 0.019 176.994 176.870 0.174 0.000 1.153 129 L CA -0.321 54.629 54.840 0.184 0.000 0.933 129 L CB 0.367 42.515 42.059 0.149 0.000 1.175 129 L HN -0.135 nan 8.230 nan 0.000 0.473 130 V N 0.393 120.352 119.914 0.075 0.000 2.732 130 V HA 0.144 4.264 4.120 0.000 0.000 0.297 130 V C 1.098 177.186 176.094 -0.010 0.000 1.060 130 V CA 0.169 62.471 62.300 0.003 0.000 1.038 130 V CB 2.394 34.212 31.823 -0.008 0.000 1.003 130 V HN 0.160 nan 8.190 nan 0.000 0.481 131 I N 1.215 121.726 120.570 -0.099 0.000 3.345 131 I HA 0.264 4.435 4.170 0.000 0.000 0.258 131 I C 0.523 176.592 176.117 -0.080 0.000 1.134 131 I CA 0.311 61.543 61.300 -0.114 0.000 1.457 131 I CB 0.491 38.328 38.000 -0.272 0.000 1.425 131 I HN 0.601 nan 8.210 nan 0.000 0.461 132 E N 2.027 122.170 120.200 -0.096 0.000 2.218 132 E HA 0.372 4.722 4.350 0.000 0.000 0.263 132 E C -2.611 173.953 176.600 -0.060 0.000 0.879 132 E CA -2.605 53.756 56.400 -0.066 0.000 0.762 132 E CB 1.669 31.329 29.700 -0.067 0.000 1.166 132 E HN -0.120 nan 8.360 nan 0.000 0.415 133 P HA 0.244 nan 4.420 nan 0.000 0.271 133 P C 0.686 177.965 177.300 -0.035 0.000 1.216 133 P CA 0.646 63.725 63.100 -0.035 0.000 0.776 133 P CB 1.240 32.926 31.700 -0.022 0.000 0.881 134 G N 0.903 109.683 108.800 -0.034 0.000 2.640 134 G HA2 -0.404 3.556 3.960 0.000 0.000 0.226 134 G HA3 -0.404 3.556 3.960 0.000 0.000 0.226 134 G C 1.326 176.201 174.900 -0.041 0.000 1.222 134 G CA 0.884 45.967 45.100 -0.030 0.000 0.729 134 G HN 0.802 nan 8.290 nan 0.000 0.516 135 K N -0.197 120.171 120.400 -0.052 0.000 2.141 135 K HA 0.704 5.024 4.320 0.000 0.000 0.202 135 K C 1.441 177.989 176.600 -0.088 0.000 1.045 135 K CA 2.302 58.552 56.287 -0.061 0.000 0.971 135 K CB -0.177 32.289 32.500 -0.056 0.000 0.795 135 K HN 2.218 nan 8.250 nan 0.000 0.459 136 S N -0.989 114.644 115.700 -0.113 0.000 2.533 136 S HA 0.630 5.100 4.470 0.000 0.000 0.271 136 S C -0.604 173.873 174.600 -0.206 0.000 1.143 136 S CA -0.072 58.029 58.200 -0.165 0.000 0.891 136 S CB 1.039 64.129 63.200 -0.183 0.000 1.105 136 S HN 1.269 nan 8.310 nan 0.000 0.468 137 V N -1.315 118.447 119.914 -0.252 0.000 3.206 137 V HA 0.804 4.924 4.120 0.000 0.000 0.305 137 V C -1.636 174.266 176.094 -0.320 0.000 1.257 137 V CA -1.542 60.604 62.300 -0.256 0.000 1.057 137 V CB 0.758 32.500 31.823 -0.135 0.000 1.075 137 V HN 1.005 nan 8.190 nan 0.000 0.443 138 W N 0.237 121.502 121.300 -0.060 0.000 2.272 138 W HA 0.638 5.299 4.660 0.000 0.000 0.318 138 W C 0.340 176.793 176.519 -0.109 0.000 1.255 138 W CA -0.013 57.299 57.345 -0.055 0.000 1.200 138 W CB 1.290 30.729 29.460 -0.035 0.000 1.170 138 W HN 0.618 nan 8.180 nan 0.000 0.549 139 T N 3.148 117.794 114.554 0.153 0.000 2.758 139 T HA 0.326 4.676 4.350 0.000 0.000 0.285 139 T C -0.454 174.215 174.700 -0.051 0.000 0.981 139 T CA -0.618 61.432 62.100 -0.084 0.000 0.965 139 T CB 0.663 69.384 68.868 -0.246 0.000 0.927 139 T HN 0.074 nan 8.240 nan 0.000 0.448 140 V N 4.574 124.416 119.914 -0.120 0.000 2.334 140 V HA 0.271 4.392 4.120 0.000 0.000 0.267 140 V C -0.588 175.436 176.094 -0.117 0.000 1.040 140 V CA -1.004 61.267 62.300 -0.049 0.000 0.866 140 V CB 0.112 31.911 31.823 -0.041 0.000 1.019 140 V HN 0.841 nan 8.190 nan 0.000 0.468 141 W N 5.728 127.060 121.300 0.054 0.000 2.387 141 W HA 0.552 5.212 4.660 0.000 0.000 0.310 141 W C -0.220 176.328 176.519 0.048 0.000 1.181 141 W CA -0.508 56.870 57.345 0.055 0.000 1.333 141 W CB 1.020 30.513 29.460 0.056 0.000 1.286 141 W HN 0.385 nan 8.180 nan 0.000 0.455 142 L N 5.641 127.011 121.223 0.245 0.000 2.277 142 L HA 0.439 4.779 4.340 0.000 0.000 0.284 142 L C -0.711 176.281 176.870 0.205 0.000 1.028 142 L CA -0.217 54.728 54.840 0.176 0.000 0.835 142 L CB 0.279 42.400 42.059 0.103 0.000 1.215 142 L HN 0.277 nan 8.230 nan 0.000 0.425 143 D N 4.733 125.258 120.400 0.209 0.000 2.308 143 D HA 0.426 5.066 4.640 0.000 0.000 0.242 143 D C -0.961 175.507 176.300 0.280 0.000 1.059 143 D CA -0.146 54.011 54.000 0.262 0.000 0.830 143 D CB 2.669 43.622 40.800 0.254 0.000 1.161 143 D HN 0.252 nan 8.370 nan 0.000 0.494 144 V N 3.372 123.477 119.914 0.318 0.000 2.407 144 V HA 0.230 4.350 4.120 0.000 0.000 0.291 144 V C -1.100 175.175 176.094 0.301 0.000 1.018 144 V CA -0.742 61.715 62.300 0.260 0.000 0.842 144 V CB 1.059 32.963 31.823 0.134 0.000 0.996 144 V HN 0.406 nan 8.190 nan 0.000 0.426 145 Y N 3.286 123.618 120.300 0.055 0.000 2.345 145 Y HA 0.497 5.047 4.550 0.001 0.000 0.331 145 Y C 0.152 176.091 175.900 0.065 0.000 0.959 145 Y CA -0.955 57.182 58.100 0.062 0.000 1.204 145 Y CB 2.087 40.587 38.460 0.067 0.000 1.135 145 Y HN 0.407 nan 8.280 nan 0.000 0.477 146 V N 6.485 126.460 119.914 0.102 0.000 2.387 146 V HA 0.055 4.175 4.120 0.000 0.000 0.260 146 V C 1.008 177.205 176.094 0.171 0.000 1.054 146 V CA 0.198 62.572 62.300 0.122 0.000 0.967 146 V CB 0.323 32.224 31.823 0.131 0.000 1.036 146 V HN 0.833 nan 8.190 nan 0.000 0.481 147 L N 2.222 123.536 121.223 0.151 0.000 2.307 147 L HA 0.327 4.667 4.340 0.000 0.000 0.211 147 L C 0.354 177.310 176.870 0.143 0.000 1.099 147 L CA 0.734 55.664 54.840 0.150 0.000 0.816 147 L CB 0.209 42.336 42.059 0.113 0.000 0.952 147 L HN 0.568 nan 8.230 nan 0.000 0.455 148 D N -1.337 119.140 120.400 0.128 0.000 2.890 148 D HA 0.169 4.810 4.640 0.000 0.000 0.233 148 D C -1.568 174.805 176.300 0.122 0.000 1.306 148 D CA -0.444 53.630 54.000 0.123 0.000 0.929 148 D CB 1.340 42.181 40.800 0.069 0.000 1.512 148 D HN -0.125 nan 8.370 nan 0.000 0.568 149 Y N 2.150 122.481 120.300 0.052 0.000 2.595 149 Y HA 0.466 5.017 4.550 0.000 0.000 0.347 149 Y C 1.217 177.095 175.900 -0.037 0.000 1.025 149 Y CA -0.015 58.079 58.100 -0.009 0.000 1.295 149 Y CB 1.044 39.401 38.460 -0.172 0.000 1.147 149 Y HN 0.541 nan 8.280 nan 0.000 0.515 150 G N 2.462 111.234 108.800 -0.047 0.000 3.453 150 G HA2 0.445 4.405 3.960 0.000 0.000 0.263 150 G HA3 0.445 4.405 3.960 0.000 0.000 0.263 150 G C 0.265 175.141 174.900 -0.040 0.000 1.060 150 G CA 0.135 45.236 45.100 0.002 0.000 0.793 150 G HN 1.062 nan 8.290 nan 0.000 0.532 151 G N 0.283 108.995 108.800 -0.147 0.000 2.674 151 G HA2 0.217 4.177 3.960 0.000 0.000 0.686 151 G HA3 0.217 4.177 3.960 0.000 0.000 0.686 151 G C -0.063 174.735 174.900 -0.169 0.000 1.195 151 G CA -0.013 45.023 45.100 -0.106 0.000 0.776 151 G HN 1.152 nan 8.290 nan 0.000 0.654 152 N N -1.390 117.235 118.700 -0.126 0.000 2.714 152 N HA -0.190 4.551 4.740 0.000 0.000 0.253 152 N C 1.660 177.091 175.510 -0.131 0.000 1.024 152 N CA 2.313 55.305 53.050 -0.096 0.000 0.726 152 N CB -1.040 37.406 38.487 -0.069 0.000 0.908 152 N HN 2.088 nan 8.380 nan 0.000 0.542 153 V N -2.227 117.538 119.914 -0.248 0.000 2.515 153 V HA -0.153 3.967 4.120 0.000 0.000 0.250 153 V C 2.281 178.323 176.094 -0.087 0.000 1.058 153 V CA 1.727 63.883 62.300 -0.241 0.000 1.064 153 V CB -0.661 30.919 31.823 -0.405 0.000 0.675 153 V HN 0.394 nan 8.190 nan 0.000 0.461 154 L N 1.811 123.006 121.223 -0.046 0.000 2.012 154 L HA -0.155 4.186 4.340 0.000 0.000 0.210 154 L C 2.109 178.992 176.870 0.021 0.000 1.073 154 L CA 2.562 57.400 54.840 -0.003 0.000 0.748 154 L CB -1.191 40.872 42.059 0.006 0.000 0.891 154 L HN 0.317 nan 8.230 nan 0.000 0.431 155 D N -0.133 120.295 120.400 0.047 0.000 2.144 155 D HA -0.128 4.512 4.640 0.000 0.000 0.199 155 D C 2.187 178.527 176.300 0.068 0.000 0.984 155 D CA 1.556 55.617 54.000 0.103 0.000 0.834 155 D CB -0.264 40.675 40.800 0.231 0.000 0.955 155 D HN 0.526 nan 8.370 nan 0.000 0.465 156 A N -0.048 122.794 122.820 0.036 0.000 1.968 156 A HA -0.126 4.194 4.320 0.000 0.000 0.217 156 A C 2.411 179.997 177.584 0.004 0.000 1.169 156 A CA 0.884 52.926 52.037 0.009 0.000 0.638 156 A CB -0.789 18.201 19.000 -0.018 0.000 0.812 156 A HN 0.335 nan 8.150 nan 0.000 0.446 157 C N -0.946 118.358 119.300 0.006 0.000 2.425 157 C HA -0.080 4.381 4.460 0.000 0.000 0.277 157 C C 3.005 178.013 174.990 0.031 0.000 1.280 157 C CA 1.611 60.641 59.018 0.021 0.000 1.744 157 C CB -1.409 26.342 27.740 0.018 0.000 1.989 157 C HN 0.638 nan 8.230 nan 0.000 0.491 158 T N 1.395 115.969 114.554 0.033 0.000 2.821 158 T HA -0.053 4.297 4.350 0.000 0.000 0.267 158 T C 1.672 176.395 174.700 0.040 0.000 1.046 158 T CA 1.122 63.247 62.100 0.042 0.000 1.139 158 T CB -0.221 68.677 68.868 0.049 0.000 0.871 158 T HN 0.464 nan 8.240 nan 0.000 0.454 159 L N 0.754 121.990 121.223 0.021 0.000 2.093 159 L HA 0.021 4.361 4.340 0.000 0.000 0.208 159 L C 3.013 179.888 176.870 0.009 0.000 1.085 159 L CA 1.054 55.895 54.840 0.001 0.000 0.755 159 L CB -0.613 41.422 42.059 -0.040 0.000 0.904 159 L HN 0.212 nan 8.230 nan 0.000 0.435 160 A N -0.626 122.200 122.820 0.011 0.000 1.930 160 A HA -0.160 4.160 4.320 0.000 0.000 0.217 160 A C 2.508 180.121 177.584 0.048 0.000 1.175 160 A CA 1.945 53.994 52.037 0.021 0.000 0.627 160 A CB -0.500 18.514 19.000 0.023 0.000 0.815 160 A HN 0.361 nan 8.150 nan 0.000 0.443 161 S N -0.349 115.384 115.700 0.055 0.000 2.345 161 S HA -0.124 4.346 4.470 0.000 0.000 0.220 161 S C 1.932 176.580 174.600 0.079 0.000 1.031 161 S CA 1.435 59.675 58.200 0.066 0.000 0.996 161 S CB -0.559 62.677 63.200 0.060 0.000 0.882 161 S HN 0.336 nan 8.310 nan 0.000 0.445 162 V N 2.316 122.287 119.914 0.096 0.000 2.287 162 V HA -0.239 3.881 4.120 0.000 0.000 0.248 162 V C 2.695 178.916 176.094 0.212 0.000 1.053 162 V CA 1.794 64.191 62.300 0.162 0.000 1.027 162 V CB -1.329 30.596 31.823 0.171 0.000 0.646 162 V HN 0.540 nan 8.190 nan 0.000 0.447 163 A N 0.075 122.972 122.820 0.128 0.000 1.883 163 A HA -0.202 4.118 4.320 0.000 0.000 0.217 163 A C 2.428 180.086 177.584 0.123 0.000 1.186 163 A CA 2.486 54.588 52.037 0.110 0.000 0.624 163 A CB -0.944 18.080 19.000 0.040 0.000 0.822 163 A HN 0.614 nan 8.150 nan 0.000 0.444 164 A N -0.628 122.246 122.820 0.090 0.000 1.933 164 A HA 0.008 4.328 4.320 0.000 0.000 0.218 164 A C 2.185 179.804 177.584 0.059 0.000 1.175 164 A CA 1.472 53.553 52.037 0.073 0.000 0.628 164 A CB -0.545 18.495 19.000 0.067 0.000 0.814 164 A HN 0.481 nan 8.150 nan 0.000 0.444 165 L N -2.467 118.790 121.223 0.057 0.000 2.027 165 L HA -0.175 4.166 4.340 0.000 0.000 0.206 165 L C 2.526 179.363 176.870 -0.055 0.000 1.074 165 L CA 1.394 56.225 54.840 -0.016 0.000 0.745 165 L CB -0.679 41.353 42.059 -0.045 0.000 0.898 165 L HN 0.432 nan 8.230 nan 0.000 0.433 166 Y N 0.089 120.376 120.300 -0.021 0.000 2.207 166 Y HA -0.285 4.265 4.550 0.000 0.000 0.287 166 Y C 2.386 178.266 175.900 -0.034 0.000 1.156 166 Y CA 1.819 59.903 58.100 -0.026 0.000 1.182 166 Y CB -0.334 38.121 38.460 -0.008 0.000 0.979 166 Y HN 0.251 nan 8.280 nan 0.000 0.521 167 N N -0.637 118.135 118.700 0.120 0.000 2.521 167 N HA -0.060 4.680 4.740 0.000 0.000 0.188 167 N C -0.424 175.080 175.510 -0.009 0.000 1.146 167 N CA 0.356 53.439 53.050 0.055 0.000 0.893 167 N CB -0.045 38.478 38.487 0.060 0.000 0.975 167 N HN -0.043 nan 8.380 nan 0.000 0.451 168 T N 1.492 116.019 114.554 -0.046 0.000 2.727 168 T HA 0.127 4.477 4.350 0.000 0.000 0.295 168 T C 0.029 174.627 174.700 -0.170 0.000 0.915 168 T CA -0.237 61.806 62.100 -0.094 0.000 1.066 168 T CB 0.480 69.286 68.868 -0.104 0.000 0.891 168 T HN 0.083 nan 8.240 nan 0.000 0.516 169 K N 2.251 122.528 120.400 -0.204 0.000 2.382 169 K HA 0.397 4.718 4.320 0.000 0.000 0.275 169 K C -0.374 175.913 176.600 -0.521 0.000 1.009 169 K CA -0.441 55.623 56.287 -0.371 0.000 0.970 169 K CB 0.651 32.872 32.500 -0.466 0.000 0.934 169 K HN 0.276 nan 8.250 nan 0.000 0.479 170 V N 3.273 122.840 119.914 -0.578 0.000 2.680 170 V HA 0.341 4.461 4.120 0.000 0.000 0.309 170 V C -1.001 174.769 176.094 -0.540 0.000 1.052 170 V CA -0.961 60.993 62.300 -0.575 0.000 0.908 170 V CB 0.963 32.520 31.823 -0.444 0.000 1.001 170 V HN 0.569 nan 8.190 nan 0.000 0.431 171 Y N 1.174 121.398 120.300 -0.126 0.000 2.528 171 Y HA 0.643 5.193 4.550 0.000 0.000 0.335 171 Y C 0.769 176.740 175.900 0.117 0.000 1.093 171 Y CA -0.817 57.292 58.100 0.014 0.000 1.134 171 Y CB 1.041 39.529 38.460 0.046 0.000 1.253 171 Y HN 0.662 nan 8.280 nan 0.000 0.478 172 K N 0.668 121.227 120.400 0.265 0.000 2.485 172 K HA 0.412 4.732 4.320 0.000 0.000 0.277 172 K C -0.758 175.980 176.600 0.231 0.000 0.990 172 K CA -0.186 56.221 56.287 0.199 0.000 0.994 172 K CB -0.331 32.250 32.500 0.134 0.000 0.906 172 K HN 0.515 nan 8.250 nan 0.000 0.488 173 V N 2.060 122.086 119.914 0.186 0.000 2.357 173 V HA 0.577 4.697 4.120 0.000 0.000 0.284 173 V C 0.577 176.709 176.094 0.064 0.000 1.018 173 V CA -0.419 61.957 62.300 0.126 0.000 0.841 173 V CB 0.764 32.638 31.823 0.086 0.000 0.991 173 V HN 1.090 nan 8.190 nan 0.000 0.437 174 E N 3.050 123.278 120.200 0.045 0.000 2.283 174 E HA 0.747 5.097 4.350 0.000 0.000 0.271 174 E C 0.045 176.647 176.600 0.003 0.000 1.031 174 E CA 0.177 56.592 56.400 0.025 0.000 0.868 174 E CB 1.100 30.814 29.700 0.024 0.000 1.094 174 E HN 1.025 nan 8.360 nan 0.000 0.401 175 Q N -1.550 118.250 119.800 -0.001 0.000 2.486 175 Q HA 0.865 5.205 4.340 0.000 0.000 0.274 175 Q C 0.270 176.264 176.000 -0.009 0.000 1.076 175 Q CA 0.183 55.980 55.803 -0.011 0.000 0.872 175 Q CB 0.655 29.386 28.738 -0.012 0.000 1.383 175 Q HN 2.087 nan 8.270 nan 0.000 0.478 181 S N 2.554 118.237 115.700 -0.029 0.000 2.540 181 S HA 0.887 5.357 4.470 0.000 0.000 0.275 181 S C -0.686 173.930 174.600 0.026 0.000 1.123 181 S CA -0.550 57.645 58.200 -0.009 0.000 0.907 181 S CB 1.623 64.821 63.200 -0.004 0.000 1.081 181 S HN 2.111 nan 8.310 nan 0.000 0.476 182 V N 3.852 123.796 119.914 0.050 0.000 2.408 182 V HA 0.312 4.432 4.120 0.000 0.000 0.267 182 V C 0.263 176.384 176.094 0.045 0.000 1.047 182 V CA -0.970 61.400 62.300 0.116 0.000 0.937 182 V CB 0.811 32.743 31.823 0.182 0.000 0.999 182 V HN 0.844 nan 8.190 nan 0.000 0.472 183 N N 5.044 123.786 118.700 0.070 0.000 2.406 183 N HA 0.190 4.930 4.740 0.000 0.000 0.251 183 N C 0.645 176.160 175.510 0.008 0.000 1.069 183 N CA -0.120 52.950 53.050 0.034 0.000 0.947 183 N CB 1.022 39.546 38.487 0.063 0.000 1.111 183 N HN 0.565 nan 8.380 nan 0.000 0.497 184 K N 2.366 122.681 120.400 -0.142 0.000 2.404 184 K HA 0.135 4.455 4.320 0.000 0.000 0.194 184 K C 0.340 176.908 176.600 -0.052 0.000 1.023 184 K CA -0.049 55.994 56.287 -0.407 0.000 1.094 184 K CB 0.442 32.588 32.500 -0.590 0.000 0.841 184 K HN 0.474 nan 8.250 nan 0.000 0.523 185 N N 1.331 120.050 118.700 0.032 0.000 2.494 185 N HA -0.085 4.655 4.740 0.000 0.000 0.182 185 N C -0.083 175.502 175.510 0.126 0.000 1.076 185 N CA 0.644 53.738 53.050 0.073 0.000 0.908 185 N CB 0.390 38.900 38.487 0.039 0.000 0.967 185 N HN 0.277 nan 8.380 nan 0.000 0.449 186 E N 0.968 121.280 120.200 0.187 0.000 2.267 186 E HA 0.233 4.583 4.350 0.000 0.000 0.248 186 E C -1.202 175.521 176.600 0.204 0.000 0.899 186 E CA -0.309 56.186 56.400 0.159 0.000 0.764 186 E CB 1.197 30.964 29.700 0.111 0.000 1.227 186 E HN -0.233 nan 8.360 nan 0.000 0.421 187 V N 5.521 125.482 119.914 0.077 0.000 2.427 187 V HA 0.022 4.142 4.120 0.000 0.000 0.268 187 V C 1.288 177.328 176.094 -0.090 0.000 1.046 187 V CA -0.061 62.152 62.300 -0.145 0.000 0.970 187 V CB 0.856 32.542 31.823 -0.229 0.000 1.001 187 V HN 0.679 nan 8.190 nan 0.000 0.476 188 V N 2.246 122.106 119.914 -0.090 0.000 3.471 188 V HA 0.667 4.787 4.120 0.000 0.000 0.258 188 V C 0.800 176.853 176.094 -0.070 0.000 1.192 188 V CA 1.055 63.329 62.300 -0.043 0.000 1.116 188 V CB -0.155 31.673 31.823 0.009 0.000 0.792 188 V HN 0.894 nan 8.190 nan 0.000 0.459 189 G N -0.546 108.177 108.800 -0.128 0.000 2.554 189 G HA2 0.545 4.505 3.960 0.000 0.000 0.306 189 G HA3 0.545 4.505 3.960 0.000 0.000 0.306 189 G C -1.811 172.986 174.900 -0.173 0.000 1.320 189 G CA -0.830 44.196 45.100 -0.124 0.000 0.800 189 G HN 0.044 nan 8.290 nan 0.000 0.481 190 K N -0.670 119.642 120.400 -0.147 0.000 2.352 190 K HA 0.602 4.923 4.320 0.000 0.000 0.240 190 K C -0.900 175.589 176.600 -0.185 0.000 1.017 190 K CA -1.051 55.139 56.287 -0.161 0.000 0.851 190 K CB 2.448 34.887 32.500 -0.101 0.000 1.261 190 K HN 0.352 nan 8.250 nan 0.000 0.451 191 L N 4.191 125.290 121.223 -0.207 0.000 2.455 191 L HA 0.147 4.487 4.340 0.000 0.000 0.272 191 L C -2.063 174.663 176.870 -0.241 0.000 1.174 191 L CA -0.999 53.703 54.840 -0.230 0.000 0.869 191 L CB 0.173 42.096 42.059 -0.228 0.000 1.130 191 L HN 0.316 nan 8.230 nan 0.000 0.474 192 P HA 0.249 nan 4.420 nan 0.000 0.284 192 P C -1.259 175.884 177.300 -0.261 0.000 1.343 192 P CA -0.255 62.726 63.100 -0.198 0.000 0.826 192 P CB 0.647 32.269 31.700 -0.131 0.000 0.956 193 L N 3.712 124.715 121.223 -0.366 0.000 2.334 193 L HA 0.422 4.762 4.340 0.000 0.000 0.276 193 L C 1.639 178.321 176.870 -0.315 0.000 1.014 193 L CA -0.486 54.096 54.840 -0.429 0.000 0.815 193 L CB 1.105 42.684 42.059 -0.800 0.000 1.268 193 L HN 0.121 nan 8.230 nan 0.000 0.428 194 N N 1.117 119.557 118.700 -0.433 0.000 2.300 194 N HA -0.024 4.716 4.740 0.000 0.000 0.179 194 N C -0.855 174.457 175.510 -0.329 0.000 1.016 194 N CA 0.920 53.672 53.050 -0.497 0.000 0.876 194 N CB 0.168 38.122 38.487 -0.890 0.000 0.979 194 N HN 0.590 nan 8.380 nan 0.000 0.432 195 Y N -3.378 117.002 120.300 0.134 0.000 2.810 195 Y HA 0.436 4.986 4.550 0.000 0.000 0.355 195 Y C -3.033 173.033 175.900 0.276 0.000 1.211 195 Y CA -2.319 55.900 58.100 0.199 0.000 1.112 195 Y CB 0.015 38.538 38.460 0.106 0.000 1.383 195 Y HN -0.231 nan 8.280 nan 0.000 0.458 196 P HA 0.474 nan 4.420 nan 0.000 0.276 196 P C -0.940 176.545 177.300 0.308 0.000 1.261 196 P CA -0.281 63.031 63.100 0.353 0.000 0.800 196 P CB 2.148 33.919 31.700 0.117 0.000 1.066 197 V N 0.293 120.341 119.914 0.223 0.000 2.876 197 V HA 0.556 4.676 4.120 0.000 0.000 0.312 197 V C 0.295 176.459 176.094 0.117 0.000 1.085 197 V CA -0.870 61.530 62.300 0.167 0.000 0.945 197 V CB 2.010 33.929 31.823 0.160 0.000 1.017 197 V HN 0.559 nan 8.190 nan 0.000 0.428 198 V N -0.127 119.858 119.914 0.119 0.000 2.876 198 V HA 0.822 4.942 4.120 0.000 0.000 0.312 198 V C -0.430 175.750 176.094 0.142 0.000 1.085 198 V CA -0.352 62.011 62.300 0.104 0.000 0.945 198 V CB 2.054 33.921 31.823 0.073 0.000 1.017 198 V HN 0.806 nan 8.190 nan 0.000 0.428 199 T N 5.816 120.444 114.554 0.123 0.000 2.794 199 T HA 0.706 5.057 4.350 0.000 0.000 0.280 199 T C -0.533 174.297 174.700 0.218 0.000 0.987 199 T CA -0.234 61.951 62.100 0.142 0.000 0.993 199 T CB 1.004 69.922 68.868 0.084 0.000 0.939 199 T HN 0.623 nan 8.240 nan 0.000 0.449 200 I N 2.954 123.699 120.570 0.291 0.000 2.411 200 I HA 0.325 4.496 4.170 0.000 0.000 0.284 200 I C 0.106 176.399 176.117 0.294 0.000 1.012 200 I CA -0.584 60.938 61.300 0.370 0.000 1.119 200 I CB 1.456 39.713 38.000 0.429 0.000 1.261 200 I HN 0.496 nan 8.210 nan 0.000 0.448 201 S N 5.375 121.193 115.700 0.196 0.000 2.438 201 S HA 0.569 5.040 4.470 0.000 0.000 0.293 201 S C 0.007 174.648 174.600 0.068 0.000 1.141 201 S CA -0.498 57.762 58.200 0.100 0.000 1.080 201 S CB 1.645 64.870 63.200 0.042 0.000 0.978 201 S HN 0.323 nan 8.310 nan 0.000 0.479 202 V N 3.102 123.082 119.914 0.110 0.000 2.384 202 V HA 0.689 4.809 4.120 0.000 0.000 0.287 202 V C 0.225 176.360 176.094 0.067 0.000 1.020 202 V CA -0.813 61.543 62.300 0.093 0.000 0.850 202 V CB 1.242 33.170 31.823 0.174 0.000 0.987 202 V HN 0.933 nan 8.190 nan 0.000 0.436 203 A N 4.454 127.298 122.820 0.040 0.000 2.301 203 A HA 0.619 4.940 4.320 0.000 0.000 0.312 203 A C -0.071 177.557 177.584 0.074 0.000 1.182 203 A CA -0.633 51.434 52.037 0.050 0.000 0.826 203 A CB 0.679 19.705 19.000 0.043 0.000 1.134 203 A HN 0.773 nan 8.150 nan 0.000 0.501 204 K N 2.148 122.596 120.400 0.079 0.000 2.276 204 K HA 0.486 4.806 4.320 0.000 0.000 0.285 204 K C -1.387 175.284 176.600 0.118 0.000 1.062 204 K CA -0.158 56.186 56.287 0.095 0.000 0.918 204 K CB 0.655 33.200 32.500 0.075 0.000 1.055 204 K HN 0.413 nan 8.250 nan 0.000 0.477 205 V N 3.927 123.947 119.914 0.177 0.000 2.305 205 V HA 0.210 4.330 4.120 0.000 0.000 0.275 205 V C 0.641 176.881 176.094 0.243 0.000 1.020 205 V CA 0.547 62.974 62.300 0.211 0.000 0.811 205 V CB -0.006 32.002 31.823 0.309 0.000 1.031 205 V HN 1.155 nan 8.190 nan 0.000 0.439 206 D N 4.209 124.701 120.400 0.153 0.000 3.740 206 D HA -0.314 4.326 4.640 0.000 0.000 0.147 206 D C 1.138 177.502 176.300 0.106 0.000 0.885 206 D CA 1.761 55.837 54.000 0.126 0.000 1.051 206 D CB -0.780 40.107 40.800 0.145 0.000 0.480 206 D HN 0.507 nan 8.370 nan 0.000 0.469 207 K N 0.364 120.808 120.400 0.073 0.000 2.525 207 K HA 0.232 4.552 4.320 0.000 0.000 0.192 207 K C -0.234 176.220 176.600 -0.242 0.000 1.029 207 K CA 0.431 56.637 56.287 -0.135 0.000 1.029 207 K CB -0.018 32.308 32.500 -0.290 0.000 0.814 207 K HN 0.686 nan 8.250 nan 0.000 0.503 208 Y N 0.015 120.372 120.300 0.095 0.000 2.485 208 Y HA 0.411 4.962 4.550 0.001 0.000 0.345 208 Y C 0.087 176.016 175.900 0.048 0.000 0.998 208 Y CA -0.984 57.165 58.100 0.083 0.000 1.059 208 Y CB 1.692 40.255 38.460 0.173 0.000 1.234 208 Y HN -0.246 nan 8.280 nan 0.000 0.461 209 L N 3.219 124.543 121.223 0.169 0.000 2.333 209 L HA 0.691 5.031 4.340 0.000 0.000 0.280 209 L C -1.114 175.767 176.870 0.018 0.000 1.004 209 L CA -0.963 53.927 54.840 0.084 0.000 0.820 209 L CB 1.776 43.869 42.059 0.057 0.000 1.247 209 L HN 0.342 nan 8.230 nan 0.000 0.416 210 V N 4.350 124.253 119.914 -0.017 0.000 2.588 210 V HA 0.444 4.564 4.120 0.000 0.000 0.304 210 V C -0.252 175.789 176.094 -0.089 0.000 1.042 210 V CA -0.503 61.727 62.300 -0.115 0.000 0.877 210 V CB 2.688 34.402 31.823 -0.181 0.000 0.996 210 V HN 0.416 nan 8.190 nan 0.000 0.425 211 V N 5.428 125.265 119.914 -0.128 0.000 2.546 211 V HA 0.345 4.465 4.120 0.000 0.000 0.284 211 V C 0.377 176.281 176.094 -0.317 0.000 1.050 211 V CA 0.174 62.371 62.300 -0.172 0.000 0.981 211 V CB 1.229 32.962 31.823 -0.149 0.000 0.990 211 V HN 1.151 nan 8.190 nan 0.000 0.474 212 D N 3.519 123.672 120.400 -0.412 0.000 2.956 212 D HA -0.115 4.526 4.640 0.000 0.000 0.240 212 D C -2.306 173.852 176.300 -0.238 0.000 1.141 212 D CA -0.047 53.659 54.000 -0.490 0.000 0.820 212 D CB -0.118 40.059 40.800 -1.038 0.000 0.988 212 D HN 0.407 nan 8.370 nan 0.000 0.417 213 P HA 0.128 nan 4.420 nan 0.000 0.271 213 P C 0.096 177.370 177.300 -0.044 0.000 1.216 213 P CA -0.094 62.970 63.100 -0.061 0.000 0.771 213 P CB 0.707 32.398 31.700 -0.016 0.000 0.864 214 D N 2.429 122.819 120.400 -0.016 0.000 2.440 214 D HA 0.014 4.654 4.640 0.000 0.000 0.269 214 D C 1.255 177.570 176.300 0.024 0.000 1.249 214 D CA -0.525 53.474 54.000 -0.001 0.000 1.055 214 D CB -0.154 40.651 40.800 0.008 0.000 1.104 214 D HN 0.061 nan 8.370 nan 0.000 0.561 215 L N -0.011 121.234 121.223 0.037 0.000 2.017 215 L HA -0.118 4.222 4.340 0.000 0.000 0.208 215 L C 1.506 178.406 176.870 0.050 0.000 1.073 215 L CA 1.979 56.852 54.840 0.056 0.000 0.745 215 L CB -0.957 41.147 42.059 0.075 0.000 0.894 215 L HN 0.360 nan 8.230 nan 0.000 0.432 216 D N -0.616 119.811 120.400 0.046 0.000 2.117 216 D HA -0.177 4.463 4.640 0.000 0.000 0.197 216 D C 2.145 178.470 176.300 0.042 0.000 0.987 216 D CA 1.284 55.308 54.000 0.039 0.000 0.829 216 D CB -0.006 40.813 40.800 0.031 0.000 0.961 216 D HN 0.459 nan 8.370 nan 0.000 0.460 217 E N 0.468 120.701 120.200 0.055 0.000 2.077 217 E HA -0.146 4.204 4.350 0.000 0.000 0.193 217 E C 1.918 178.555 176.600 0.062 0.000 0.989 217 E CA 0.714 57.159 56.400 0.076 0.000 0.800 217 E CB -0.027 29.729 29.700 0.093 0.000 0.746 217 E HN 0.399 nan 8.360 nan 0.000 0.452 218 E N 0.272 120.502 120.200 0.050 0.000 2.204 218 E HA -0.109 4.241 4.350 0.000 0.000 0.195 218 E C 1.990 178.617 176.600 0.044 0.000 0.990 218 E CA 0.742 57.172 56.400 0.050 0.000 0.821 218 E CB 0.087 29.823 29.700 0.061 0.000 0.750 218 E HN 0.065 nan 8.360 nan 0.000 0.477 219 S N 0.861 116.585 115.700 0.039 0.000 2.461 219 S HA -0.045 4.425 4.470 0.000 0.000 0.228 219 S C 2.013 176.631 174.600 0.030 0.000 1.005 219 S CA 0.647 58.866 58.200 0.032 0.000 0.942 219 S CB -0.058 63.161 63.200 0.032 0.000 0.776 219 S HN 0.409 nan 8.310 nan 0.000 0.514 220 I N -0.437 120.154 120.570 0.034 0.000 3.968 220 I HA 0.305 4.475 4.170 0.000 0.000 0.328 220 I C 0.583 176.727 176.117 0.045 0.000 1.290 220 I CA -0.328 60.991 61.300 0.031 0.000 1.163 220 I CB -0.272 37.739 38.000 0.019 0.000 1.024 220 I HN 0.192 nan 8.210 nan 0.000 0.413 221 M N 0.725 120.357 119.600 0.054 0.000 2.243 221 M HA 0.254 4.734 4.480 0.000 0.000 0.341 221 M C 0.031 176.361 176.300 0.050 0.000 1.130 221 M CA 0.246 55.584 55.300 0.063 0.000 1.162 221 M CB 0.698 33.336 32.600 0.063 0.000 1.497 221 M HN -0.115 nan 8.290 nan 0.000 0.456 222 D N 2.009 122.441 120.400 0.054 0.000 2.103 222 D HA 0.206 4.846 4.640 0.000 0.000 0.199 222 D C 0.573 176.895 176.300 0.036 0.000 0.978 222 D CA 1.585 55.610 54.000 0.042 0.000 0.829 222 D CB 0.037 40.863 40.800 0.044 0.000 0.981 222 D HN 0.758 nan 8.370 nan 0.000 0.464 223 A N -0.782 122.062 122.820 0.040 0.000 2.540 223 A HA 0.540 4.860 4.320 0.000 0.000 0.291 223 A C -1.392 176.212 177.584 0.033 0.000 1.083 223 A CA -0.817 51.238 52.037 0.031 0.000 0.650 223 A CB 1.488 20.502 19.000 0.023 0.000 1.292 223 A HN 0.024 nan 8.150 nan 0.000 0.435 224 K N 0.079 120.491 120.400 0.019 0.000 2.443 224 K HA 0.870 5.190 4.320 0.000 0.000 0.251 224 K C -1.791 174.799 176.600 -0.017 0.000 0.972 224 K CA -0.603 55.693 56.287 0.015 0.000 0.833 224 K CB 2.191 34.699 32.500 0.013 0.000 1.317 224 K HN 1.053 nan 8.250 nan 0.000 0.441 225 I N 1.803 122.356 120.570 -0.028 0.000 2.610 225 I HA 0.253 4.423 4.170 0.000 0.000 0.289 225 I C -1.438 174.549 176.117 -0.216 0.000 1.163 225 I CA -0.295 60.915 61.300 -0.151 0.000 1.044 225 I CB 2.243 40.148 38.000 -0.158 0.000 1.251 225 I HN 0.911 nan 8.210 nan 0.000 0.424 226 S N 6.074 121.576 115.700 -0.329 0.000 2.475 226 S HA 0.715 5.185 4.470 0.000 0.000 0.298 226 S C -1.034 173.278 174.600 -0.480 0.000 1.119 226 S CA -0.455 57.613 58.200 -0.220 0.000 1.085 226 S CB 1.105 64.244 63.200 -0.102 0.000 1.028 226 S HN 0.410 nan 8.310 nan 0.000 0.489 227 F N 1.070 121.028 119.950 0.013 0.000 2.507 227 F HA 0.525 5.052 4.527 -0.000 0.000 0.325 227 F C 0.414 176.090 175.800 -0.206 0.000 1.116 227 F CA -0.611 57.314 58.000 -0.126 0.000 0.930 227 F CB 2.396 41.349 39.000 -0.078 0.000 1.146 227 F HN 0.572 nan 8.300 nan 0.000 0.447 228 S N 2.425 118.012 115.700 -0.189 0.000 2.489 228 S HA 0.668 5.138 4.470 0.000 0.000 0.291 228 S C -1.360 172.999 174.600 -0.402 0.000 1.151 228 S CA -0.634 57.474 58.200 -0.154 0.000 1.082 228 S CB 0.799 63.967 63.200 -0.053 0.000 1.019 228 S HN 0.429 nan 8.310 nan 0.000 0.492 229 Y N 0.459 120.800 120.300 0.069 0.000 2.512 229 Y HA 0.502 5.052 4.550 0.000 0.000 0.348 229 Y C 0.913 176.811 175.900 -0.003 0.000 0.990 229 Y CA -0.982 57.134 58.100 0.028 0.000 1.033 229 Y CB 1.622 40.091 38.460 0.015 0.000 1.259 229 Y HN 0.671 nan 8.280 nan 0.000 0.461 230 T N -1.901 112.706 114.554 0.089 0.000 2.897 230 T HA 0.317 4.667 4.350 0.000 0.000 0.278 230 T C -2.255 172.399 174.700 -0.077 0.000 0.981 230 T CA -2.336 59.723 62.100 -0.068 0.000 0.973 230 T CB 1.535 70.201 68.868 -0.337 0.000 1.092 230 T HN 0.274 nan 8.240 nan 0.000 0.543 231 P HA -0.045 nan 4.420 nan 0.000 0.225 231 P C 0.898 178.140 177.300 -0.097 0.000 1.148 231 P CA 0.849 63.891 63.100 -0.097 0.000 0.779 231 P CB -0.106 31.547 31.700 -0.077 0.000 0.780 232 D N -1.271 119.048 120.400 -0.135 0.000 2.340 232 D HA -0.032 4.608 4.640 0.000 0.000 0.220 232 D C 0.687 176.967 176.300 -0.034 0.000 1.039 232 D CA -0.108 53.843 54.000 -0.082 0.000 0.866 232 D CB -0.526 40.219 40.800 -0.092 0.000 0.913 232 D HN -0.119 nan 8.370 nan 0.000 0.523 233 L N -0.567 120.657 121.223 0.002 0.000 4.089 233 L HA -0.218 4.122 4.340 0.000 0.000 0.408 233 L C -0.033 176.933 176.870 0.160 0.000 1.184 233 L CA 0.281 55.177 54.840 0.093 0.000 0.947 233 L CB -2.300 39.748 42.059 -0.018 0.000 2.066 233 L HN 0.195 nan 8.230 nan 0.000 0.851 234 K N 0.061 120.513 120.400 0.088 0.000 2.401 234 K HA 0.339 4.659 4.320 0.000 0.000 0.278 234 K C 0.687 177.333 176.600 0.077 0.000 1.018 234 K CA -0.507 55.821 56.287 0.068 0.000 0.981 234 K CB 0.684 33.191 32.500 0.011 0.000 0.933 234 K HN 0.169 nan 8.250 nan 0.000 0.477 235 I N 2.557 123.135 120.570 0.013 0.000 2.529 235 I HA -0.040 4.131 4.170 0.000 0.000 0.284 235 I C 0.874 176.935 176.117 -0.093 0.000 1.082 235 I CA 0.060 61.267 61.300 -0.155 0.000 1.406 235 I CB 0.926 38.874 38.000 -0.085 0.000 1.405 235 I HN 0.341 nan 8.210 nan 0.000 0.548 236 V N 4.895 124.732 119.914 -0.128 0.000 3.261 236 V HA 0.472 4.592 4.120 0.000 0.000 0.330 236 V C 0.168 176.231 176.094 -0.052 0.000 1.461 236 V CA 0.284 62.552 62.300 -0.054 0.000 1.127 236 V CB 0.673 32.482 31.823 -0.023 0.000 1.044 236 V HN 1.006 nan 8.190 nan 0.000 0.499 237 G N 0.751 109.504 108.800 -0.078 0.000 2.308 237 G HA2 0.408 4.368 3.960 0.000 0.000 0.288 237 G HA3 0.408 4.368 3.960 0.000 0.000 0.288 237 G C -1.562 173.270 174.900 -0.114 0.000 1.722 237 G CA -0.571 44.485 45.100 -0.074 0.000 0.924 237 G HN 0.076 nan 8.290 nan 0.000 0.732 238 I N 0.514 121.006 120.570 -0.130 0.000 2.656 238 I HA 0.591 4.761 4.170 0.000 0.000 0.292 238 I C -0.672 175.323 176.117 -0.204 0.000 1.144 238 I CA -0.807 60.347 61.300 -0.245 0.000 1.038 238 I CB 2.697 40.569 38.000 -0.214 0.000 1.244 238 I HN 0.532 nan 8.210 nan 0.000 0.420 239 Q N 5.445 125.093 119.800 -0.253 0.000 2.275 239 Q HA 0.294 4.634 4.340 0.000 0.000 0.258 239 Q C -1.265 174.623 176.000 -0.186 0.000 0.960 239 Q CA -0.727 54.975 55.803 -0.168 0.000 0.801 239 Q CB 2.007 30.680 28.738 -0.109 0.000 1.302 239 Q HN 0.527 nan 8.270 nan 0.000 0.433 240 K N 2.488 122.802 120.400 -0.143 0.000 2.276 240 K HA 0.555 4.875 4.320 0.000 0.000 0.283 240 K C -0.939 175.627 176.600 -0.057 0.000 1.044 240 K CA 0.010 56.238 56.287 -0.098 0.000 0.944 240 K CB 0.624 33.084 32.500 -0.067 0.000 1.012 240 K HN 0.760 nan 8.250 nan 0.000 0.472 241 S N 1.993 117.669 115.700 -0.039 0.000 2.667 241 S HA 0.881 5.351 4.470 0.000 0.000 0.292 241 S C -0.160 174.438 174.600 -0.002 0.000 1.126 241 S CA -0.311 57.879 58.200 -0.017 0.000 0.881 241 S CB 1.588 64.781 63.200 -0.011 0.000 1.132 241 S HN 1.082 nan 8.310 nan 0.000 0.492 242 G N 0.734 109.537 108.800 0.006 0.000 2.663 242 G HA2 -0.075 3.886 3.960 0.000 0.000 0.686 242 G HA3 -0.075 3.886 3.960 0.000 0.000 0.686 242 G C -0.226 174.681 174.900 0.010 0.000 1.246 242 G CA -0.419 44.689 45.100 0.013 0.000 0.795 242 G HN 0.723 nan 8.290 nan 0.000 0.627 243 K N 0.186 120.594 120.400 0.013 0.000 2.487 243 K HA 0.195 4.516 4.320 0.000 0.000 0.192 243 K C 1.427 178.034 176.600 0.012 0.000 1.027 243 K CA 0.703 56.997 56.287 0.011 0.000 1.054 243 K CB 0.504 33.011 32.500 0.012 0.000 0.824 243 K HN 0.809 nan 8.250 nan 0.000 0.510 244 G N 1.168 109.977 108.800 0.015 0.000 2.434 244 G HA2 0.293 4.253 3.960 0.000 0.000 0.330 244 G HA3 0.293 4.253 3.960 0.000 0.000 0.330 244 G C -0.350 174.559 174.900 0.015 0.000 1.155 244 G CA -0.561 44.549 45.100 0.017 0.000 0.917 244 G HN 0.121 nan 8.290 nan 0.000 0.493 245 S N -0.008 115.701 115.700 0.016 0.000 2.672 245 S HA 0.769 5.239 4.470 0.000 0.000 0.276 245 S C -0.037 174.576 174.600 0.022 0.000 1.207 245 S CA -0.684 57.526 58.200 0.016 0.000 1.002 245 S CB 1.466 64.674 63.200 0.014 0.000 0.998 245 S HN 0.488 nan 8.310 nan 0.000 0.542 246 M N 2.059 121.673 119.600 0.023 0.000 2.530 246 M HA 0.383 4.863 4.480 0.000 0.000 0.307 246 M C 0.012 176.329 176.300 0.028 0.000 1.161 246 M CA -0.673 54.645 55.300 0.031 0.000 0.903 246 M CB 2.605 35.230 32.600 0.041 0.000 1.711 246 M HN 0.979 nan 8.290 nan 0.000 0.451 247 S N 1.538 117.254 115.700 0.027 0.000 2.608 247 S HA 0.333 4.804 4.470 0.000 0.000 0.261 247 S C 0.944 175.563 174.600 0.031 0.000 1.314 247 S CA -0.666 57.548 58.200 0.023 0.000 0.992 247 S CB 0.541 63.751 63.200 0.017 0.000 0.935 247 S HN 0.730 nan 8.310 nan 0.000 0.564 248 L N 0.476 121.715 121.223 0.027 0.000 2.083 248 L HA -0.164 4.177 4.340 0.000 0.000 0.209 248 L C 2.860 179.750 176.870 0.033 0.000 1.083 248 L CA 1.369 56.228 54.840 0.032 0.000 0.752 248 L CB -0.772 41.301 42.059 0.023 0.000 0.899 248 L HN 0.663 nan 8.230 nan 0.000 0.433 249 Q N -0.107 119.707 119.800 0.023 0.000 2.119 249 Q HA -0.171 4.170 4.340 0.000 0.000 0.201 249 Q C 1.934 177.947 176.000 0.022 0.000 0.972 249 Q CA 1.417 57.229 55.803 0.016 0.000 0.847 249 Q CB -0.196 28.545 28.738 0.006 0.000 0.903 249 Q HN 0.431 nan 8.270 nan 0.000 0.433 250 D N 0.136 120.554 120.400 0.030 0.000 2.117 250 D HA -0.142 4.498 4.640 0.000 0.000 0.197 250 D C 1.840 178.185 176.300 0.074 0.000 0.987 250 D CA 1.039 55.064 54.000 0.043 0.000 0.829 250 D CB -0.116 40.711 40.800 0.046 0.000 0.961 250 D HN 0.279 nan 8.370 nan 0.000 0.460 251 I N 1.016 121.640 120.570 0.090 0.000 2.202 251 I HA -0.226 3.944 4.170 0.000 0.000 0.242 251 I C 2.266 178.456 176.117 0.122 0.000 1.091 251 I CA 0.939 62.332 61.300 0.154 0.000 1.368 251 I CB -0.136 37.953 38.000 0.147 0.000 1.058 251 I HN -0.120 nan 8.210 nan 0.000 0.410 252 D N 0.685 121.121 120.400 0.061 0.000 2.106 252 D HA -0.278 4.362 4.640 0.000 0.000 0.191 252 D C 2.128 178.417 176.300 -0.018 0.000 0.997 252 D CA 1.659 55.668 54.000 0.016 0.000 0.834 252 D CB -0.092 40.715 40.800 0.011 0.000 0.956 252 D HN 0.344 nan 8.370 nan 0.000 0.448 253 Q N -0.358 119.441 119.800 -0.002 0.000 2.084 253 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 253 Q C 2.106 178.091 176.000 -0.026 0.000 0.978 253 Q CA 1.518 57.312 55.803 -0.016 0.000 0.844 253 Q CB -0.152 28.584 28.738 -0.004 0.000 0.898 253 Q HN 0.282 nan 8.270 nan 0.000 0.426 254 A N 1.062 123.893 122.820 0.019 0.000 1.917 254 A HA -0.250 4.071 4.320 0.000 0.000 0.219 254 A C 2.010 179.491 177.584 -0.171 0.000 1.182 254 A CA 1.761 53.831 52.037 0.055 0.000 0.633 254 A CB -0.737 18.422 19.000 0.264 0.000 0.819 254 A HN 0.465 nan 8.150 nan 0.000 0.448 255 E N 0.370 120.295 120.200 -0.458 0.000 2.072 255 E HA -0.188 4.163 4.350 0.000 0.000 0.191 255 E C 1.766 178.146 176.600 -0.368 0.000 0.985 255 E CA 1.214 57.080 56.400 -0.891 0.000 0.801 255 E CB -0.390 28.875 29.700 -0.724 0.000 0.750 255 E HN 0.579 nan 8.360 nan 0.000 0.452 256 N N 0.013 118.587 118.700 -0.209 0.000 2.069 256 N HA -0.121 4.619 4.740 0.000 0.000 0.191 256 N C 1.859 177.293 175.510 -0.126 0.000 1.031 256 N CA 1.899 54.869 53.050 -0.134 0.000 0.852 256 N CB -0.545 37.891 38.487 -0.086 0.000 1.018 256 N HN 0.180 nan 8.380 nan 0.000 0.423 257 T N 1.230 115.723 114.554 -0.102 0.000 2.737 257 T HA -0.012 4.338 4.350 0.000 0.000 0.265 257 T C 2.005 176.670 174.700 -0.059 0.000 1.038 257 T CA 1.247 63.309 62.100 -0.064 0.000 1.144 257 T CB -0.303 68.549 68.868 -0.026 0.000 0.866 257 T HN 0.330 nan 8.240 nan 0.000 0.434 258 A N 1.846 124.631 122.820 -0.058 0.000 1.865 258 A HA -0.168 4.153 4.320 0.000 0.000 0.217 258 A C 2.272 179.770 177.584 -0.142 0.000 1.191 258 A CA 2.125 54.184 52.037 0.037 0.000 0.623 258 A CB -0.684 18.416 19.000 0.167 0.000 0.826 258 A HN 0.435 nan 8.150 nan 0.000 0.444 259 R N 0.209 120.495 120.500 -0.357 0.000 2.105 259 R HA -0.152 4.188 4.340 0.000 0.000 0.239 259 R C 2.445 178.492 176.300 -0.422 0.000 1.135 259 R CA 2.070 57.714 56.100 -0.760 0.000 0.967 259 R CB -0.330 29.650 30.300 -0.532 0.000 0.861 259 R HN 0.671 nan 8.270 nan 0.000 0.442 260 S N -1.163 114.399 115.700 -0.230 0.000 2.402 260 S HA -0.100 4.370 4.470 0.000 0.000 0.229 260 S C 1.753 176.285 174.600 -0.114 0.000 1.021 260 S CA 1.559 59.670 58.200 -0.147 0.000 0.974 260 S CB -0.292 62.852 63.200 -0.094 0.000 0.800 260 S HN 0.375 nan 8.310 nan 0.000 0.484 261 T N 2.310 116.814 114.554 -0.084 0.000 2.896 261 T HA 0.256 4.606 4.350 0.000 0.000 0.263 261 T C 2.245 176.917 174.700 -0.046 0.000 1.050 261 T CA 0.998 63.095 62.100 -0.004 0.000 1.140 261 T CB -0.742 68.198 68.868 0.120 0.000 0.877 261 T HN 0.610 nan 8.240 nan 0.000 0.457 262 A N 1.512 124.252 122.820 -0.133 0.000 1.892 262 A HA -0.106 4.214 4.320 0.000 0.000 0.218 262 A C 2.556 180.063 177.584 -0.129 0.000 1.188 262 A CA 1.623 53.572 52.037 -0.147 0.000 0.631 262 A CB -1.256 17.526 19.000 -0.364 0.000 0.822 262 A HN 0.337 nan 8.150 nan 0.000 0.447 263 V N 0.190 120.011 119.914 -0.156 0.000 2.231 263 V HA -0.384 3.737 4.120 0.000 0.000 0.250 263 V C 2.502 178.548 176.094 -0.080 0.000 1.058 263 V CA 2.700 64.934 62.300 -0.111 0.000 1.022 263 V CB -0.827 30.930 31.823 -0.109 0.000 0.640 263 V HN 0.617 nan 8.190 nan 0.000 0.445 264 K N -0.505 119.852 120.400 -0.072 0.000 2.057 264 K HA -0.148 4.172 4.320 0.000 0.000 0.206 264 K C 2.089 178.644 176.600 -0.074 0.000 1.050 264 K CA 1.374 57.626 56.287 -0.058 0.000 0.935 264 K CB -0.417 32.061 32.500 -0.037 0.000 0.715 264 K HN 0.269 nan 8.250 nan 0.000 0.439 265 L N 1.404 122.564 121.223 -0.106 0.000 2.083 265 L HA -0.110 4.231 4.340 0.000 0.000 0.209 265 L C 1.863 178.669 176.870 -0.106 0.000 1.083 265 L CA 1.428 56.169 54.840 -0.165 0.000 0.752 265 L CB -0.285 41.604 42.059 -0.284 0.000 0.899 265 L HN 0.118 nan 8.230 nan 0.000 0.433 266 L N -0.234 120.945 121.223 -0.074 0.000 2.017 266 L HA -0.198 4.142 4.340 0.000 0.000 0.208 266 L C 2.961 179.802 176.870 -0.047 0.000 1.073 266 L CA 1.831 56.643 54.840 -0.046 0.000 0.745 266 L CB -1.122 40.919 42.059 -0.031 0.000 0.894 266 L HN 0.436 nan 8.230 nan 0.000 0.432 267 E N -0.139 120.030 120.200 -0.052 0.000 2.160 267 E HA -0.293 4.057 4.350 0.000 0.000 0.195 267 E C 2.024 178.591 176.600 -0.055 0.000 0.991 267 E CA 1.639 58.008 56.400 -0.052 0.000 0.810 267 E CB -0.566 29.104 29.700 -0.050 0.000 0.742 267 E HN 0.638 nan 8.360 nan 0.000 0.466 268 E N -0.926 119.248 120.200 -0.044 0.000 2.086 268 E HA -0.048 4.302 4.350 0.000 0.000 0.190 268 E C 2.206 178.847 176.600 0.069 0.000 0.975 268 E CA 0.833 57.223 56.400 -0.017 0.000 0.813 268 E CB -0.037 29.665 29.700 0.004 0.000 0.768 268 E HN 0.411 nan 8.360 nan 0.000 0.457 269 L N 1.976 123.223 121.223 0.040 0.000 2.012 269 L HA -0.200 4.141 4.340 0.000 0.000 0.210 269 L C 1.995 178.855 176.870 -0.016 0.000 1.073 269 L CA 1.915 56.781 54.840 0.043 0.000 0.748 269 L CB -0.364 41.679 42.059 -0.027 0.000 0.891 269 L HN -0.062 nan 8.230 nan 0.000 0.431 270 K N -0.461 119.897 120.400 -0.071 0.000 2.074 270 K HA -0.220 4.100 4.320 0.000 0.000 0.209 270 K C 2.109 178.644 176.600 -0.109 0.000 1.048 270 K CA 1.869 58.086 56.287 -0.117 0.000 0.926 270 K CB -0.202 32.245 32.500 -0.089 0.000 0.713 270 K HN 0.384 nan 8.250 nan 0.000 0.444 271 K N -0.028 120.304 120.400 -0.112 0.000 2.032 271 K HA -0.187 4.133 4.320 0.000 0.000 0.209 271 K C 2.046 178.530 176.600 -0.194 0.000 1.048 271 K CA 1.744 57.928 56.287 -0.172 0.000 0.927 271 K CB -0.287 32.062 32.500 -0.252 0.000 0.712 271 K HN 0.345 nan 8.250 nan 0.000 0.441 272 H N 0.393 119.417 119.070 -0.075 0.000 2.423 272 H HA -0.004 4.552 4.556 0.000 0.000 0.297 272 H C 1.867 177.150 175.328 -0.076 0.000 1.075 272 H CA 0.975 56.984 56.048 -0.065 0.000 1.342 272 H CB 0.054 29.780 29.762 -0.060 0.000 1.395 272 H HN 0.051 nan 8.280 nan 0.000 0.530 273 L N -1.105 120.106 121.223 -0.020 0.000 2.418 273 L HA 0.122 4.462 4.340 0.000 0.000 0.218 273 L C 1.321 178.142 176.870 -0.081 0.000 1.125 273 L CA 0.502 55.280 54.840 -0.103 0.000 0.835 273 L CB 0.005 41.860 42.059 -0.339 0.000 0.953 273 L HN 0.496 nan 8.230 nan 0.000 0.454 274 G N 1.790 110.545 108.800 -0.074 0.000 2.225 274 G HA2 -0.266 3.695 3.960 0.000 0.000 0.264 274 G HA3 -0.266 3.695 3.960 0.000 0.000 0.264 274 G C 0.028 174.897 174.900 -0.052 0.000 1.060 274 G CA 0.639 45.708 45.100 -0.053 0.000 0.833 274 G HN 0.491 nan 8.290 nan 0.000 0.498 275 I N 0.000 120.519 120.570 -0.084 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 275 I CB 0.000 37.950 38.000 -0.084 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494