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 4cel_1_B DATA FIRST_RESID 2 DATA SEQUENCE SAcTLQSETH PPLTWQKcSS GGTcTQQTGS VVIDANWRWT HATNSSTNcY DATA SEQUENCE DGNTWSSTLc PDNETcAKNc cLDGAAYAST YGVTTSGNSL SIDFVTQSAQ DATA SEQUENCE KNVGARLYLM ASDTTYQEFT LLGNEFSFDV DVSQLPcGLN GALYFVSMDA DATA SEQUENCE DGGVSKYPTN TAGAKYGTGY cDSQcPRDLK FINGQANVEG WEPSSNNANT DATA SEQUENCE GIGGHGSccS EMNIWEANSI SEALTPHPcT TVGQEIcEGD GcGGTYSDNR DATA SEQUENCE YGGTcDPDGc DWNPYRLGNT SFYGPGSSFT LDTTKKLTVV TQFETSGAIN DATA SEQUENCE RYYVQNGVTF QQPNAELGSY SGNELNDDYc TAEEAEFGGS SFSDKGGLTQ DATA SEQUENCE FKKATSGGMV LVMSLWDDYY ANMLWLDSTY PTNETSSTPG AVRGScSTSS DATA SEQUENCE GVPAQVESQS PNAKVTFSNI KFGPIGSTGN PSG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.361 174.600 -0.399 0.000 1.055 2 S CA 0.000 58.033 58.200 -0.278 0.000 1.107 2 S CB 0.000 63.075 63.200 -0.209 0.000 0.593 3 A N -0.203 122.369 122.820 -0.413 0.000 2.337 3 A HA 0.835 5.164 4.320 0.015 0.000 0.329 3 A C -0.266 177.074 177.584 -0.407 0.000 1.146 3 A CA -0.678 50.977 52.037 -0.637 0.000 0.800 3 A CB 0.823 19.291 19.000 -0.886 0.000 1.220 3 A HN 1.114 nan 8.150 nan 0.000 0.472 4 c N 0.290 118.658 118.600 -0.387 0.000 2.595 4 c HA 0.790 5.370 4.570 0.015 0.000 0.338 4 c C 1.270 175.328 174.090 -0.054 0.000 1.219 4 c CA 0.268 56.477 56.329 -0.199 0.000 1.811 4 c CB 1.873 44.234 42.510 -0.249 0.000 2.313 4 c HN 0.932 nan 8.230 nan 0.000 0.499 5 T N -0.866 113.703 114.554 0.025 0.000 3.331 5 T HA 0.241 4.600 4.350 0.015 0.000 0.282 5 T C 0.901 175.670 174.700 0.114 0.000 1.010 5 T CA -0.139 62.016 62.100 0.091 0.000 0.928 5 T CB -0.397 68.516 68.868 0.075 0.000 1.154 5 T HN 0.534 nan 8.240 nan 0.000 0.516 6 L N -0.034 121.274 121.223 0.142 0.000 2.141 6 L HA 0.081 4.430 4.340 0.015 0.000 0.209 6 L C 0.978 177.970 176.870 0.203 0.000 1.094 6 L CA 1.136 56.077 54.840 0.168 0.000 0.763 6 L CB -0.261 41.916 42.059 0.198 0.000 0.908 6 L HN 0.436 nan 8.230 nan 0.000 0.437 7 Q N -0.261 119.683 119.800 0.240 0.000 2.321 7 Q HA 0.276 4.625 4.340 0.015 0.000 0.270 7 Q C -0.333 175.784 176.000 0.196 0.000 1.032 7 Q CA -0.452 55.485 55.803 0.224 0.000 0.784 7 Q CB 2.242 31.154 28.738 0.290 0.000 1.264 7 Q HN 0.142 nan 8.270 nan 0.000 0.448 8 S N 1.013 116.801 115.700 0.147 0.000 2.572 8 S HA 0.201 4.680 4.470 0.015 0.000 0.279 8 S C -0.077 174.593 174.600 0.117 0.000 1.341 8 S CA -0.643 57.628 58.200 0.118 0.000 1.043 8 S CB 1.123 64.371 63.200 0.079 0.000 0.887 8 S HN 0.595 nan 8.310 nan 0.000 0.516 9 E N 1.188 121.422 120.200 0.057 0.000 2.073 9 E HA 0.384 4.743 4.350 0.015 0.000 0.269 9 E C -1.249 175.243 176.600 -0.179 0.000 0.917 9 E CA -0.324 56.053 56.400 -0.037 0.000 0.757 9 E CB 0.713 30.282 29.700 -0.219 0.000 1.111 9 E HN 0.636 nan 8.360 nan 0.000 0.410 10 T N 4.918 119.431 114.554 -0.069 0.000 2.864 10 T HA 0.255 4.615 4.350 0.015 0.000 0.310 10 T C -0.801 173.789 174.700 -0.183 0.000 1.040 10 T CA -0.618 61.393 62.100 -0.148 0.000 0.977 10 T CB 0.039 68.891 68.868 -0.026 0.000 0.976 10 T HN 0.465 nan 8.240 nan 0.000 0.459 11 H N 3.279 122.263 119.070 -0.143 0.000 2.899 11 H HA 0.221 4.787 4.556 0.016 0.000 0.303 11 H C -2.244 172.903 175.328 -0.301 0.000 1.042 11 H CA -1.722 54.136 56.048 -0.316 0.000 1.479 11 H CB 0.162 29.819 29.762 -0.174 0.000 1.493 11 H HN 0.273 nan 8.280 nan 0.000 0.534 12 P HA 0.002 nan 4.420 nan 0.000 0.267 12 P C -2.393 174.858 177.300 -0.082 0.000 1.205 12 P CA -1.123 61.864 63.100 -0.189 0.000 0.765 12 P CB 0.386 31.943 31.700 -0.239 0.000 0.828 13 P HA 0.178 nan 4.420 nan 0.000 0.272 13 P C -1.086 176.238 177.300 0.040 0.000 1.223 13 P CA 0.017 63.129 63.100 0.020 0.000 0.784 13 P CB 0.677 32.392 31.700 0.026 0.000 0.923 14 L N 2.289 123.562 121.223 0.082 0.000 2.580 14 L HA 0.364 4.713 4.340 0.015 0.000 0.266 14 L C -0.336 176.659 176.870 0.209 0.000 0.955 14 L CA -0.065 54.848 54.840 0.122 0.000 0.886 14 L CB 1.665 43.787 42.059 0.106 0.000 1.263 14 L HN 0.520 nan 8.230 nan 0.000 0.406 15 T N 1.493 116.156 114.554 0.180 0.000 2.922 15 T HA 0.778 5.138 4.350 0.015 0.000 0.285 15 T C -0.507 174.376 174.700 0.306 0.000 1.005 15 T CA -0.478 61.731 62.100 0.181 0.000 1.061 15 T CB 1.142 70.047 68.868 0.063 0.000 1.007 15 T HN 0.686 nan 8.240 nan 0.000 0.502 16 W N 0.034 121.376 121.300 0.070 0.000 3.038 16 W HA 0.562 5.232 4.660 0.017 0.000 0.347 16 W C -1.359 175.213 176.519 0.088 0.000 1.219 16 W CA -1.135 56.262 57.345 0.086 0.000 1.142 16 W CB 0.879 30.419 29.460 0.132 0.000 1.484 16 W HN 0.482 nan 8.180 nan 0.000 0.586 17 Q N 1.781 121.732 119.800 0.252 0.000 2.312 17 Q HA 0.373 4.723 4.340 0.015 0.000 0.263 17 Q C -1.138 174.965 176.000 0.171 0.000 0.995 17 Q CA -0.753 55.083 55.803 0.055 0.000 0.853 17 Q CB 3.352 32.139 28.738 0.081 0.000 1.300 17 Q HN 0.507 nan 8.270 nan 0.000 0.448 18 K N 1.667 122.056 120.400 -0.018 0.000 2.394 18 K HA 0.457 4.786 4.320 0.015 0.000 0.260 18 K C -1.173 175.476 176.600 0.081 0.000 0.967 18 K CA -0.301 56.072 56.287 0.143 0.000 0.855 18 K CB 0.722 33.236 32.500 0.023 0.000 1.101 18 K HN 0.640 nan 8.250 nan 0.000 0.433 19 c N 2.215 120.875 118.600 0.100 0.000 2.399 19 c HA 0.697 5.277 4.570 0.015 0.000 0.348 19 c C 0.039 174.137 174.090 0.014 0.000 1.183 19 c CA -0.683 55.668 56.329 0.037 0.000 2.023 19 c CB 1.061 43.587 42.510 0.027 0.000 2.361 19 c HN 0.947 nan 8.230 nan 0.000 0.521 20 S N 0.023 115.726 115.700 0.004 0.000 2.638 20 S HA 0.453 4.933 4.470 0.015 0.000 0.302 20 S C 0.621 175.217 174.600 -0.006 0.000 1.096 20 S CA 0.081 58.280 58.200 -0.001 0.000 0.953 20 S CB 1.390 64.592 63.200 0.004 0.000 1.107 20 S HN 0.943 nan 8.310 nan 0.000 0.503 21 S N 0.332 116.028 115.700 -0.006 0.000 2.442 21 S HA 0.023 4.502 4.470 0.015 0.000 0.236 21 S C 1.726 176.325 174.600 -0.002 0.000 1.007 21 S CA 0.803 59.000 58.200 -0.005 0.000 0.965 21 S CB -1.215 61.983 63.200 -0.003 0.000 0.773 21 S HN 1.171 nan 8.310 nan 0.000 0.504 22 G N 0.660 109.459 108.800 -0.001 0.000 2.776 22 G HA2 0.379 4.348 3.960 0.015 0.000 0.209 22 G HA3 0.379 4.348 3.960 0.015 0.000 0.209 22 G C 1.067 175.966 174.900 -0.001 0.000 1.145 22 G CA 0.077 45.177 45.100 -0.001 0.000 0.791 22 G HN 1.390 nan 8.290 nan 0.000 0.530 23 G N -0.893 107.907 108.800 -0.000 0.000 2.157 23 G HA2 -0.143 3.826 3.960 0.015 0.000 0.239 23 G HA3 -0.143 3.826 3.960 0.015 0.000 0.239 23 G C 0.363 175.264 174.900 0.001 0.000 0.982 23 G CA 0.755 45.855 45.100 0.001 0.000 0.650 23 G HN 1.390 nan 8.290 nan 0.000 0.527 24 T N -2.262 112.292 114.554 0.001 0.000 2.885 24 T HA 0.686 5.045 4.350 0.015 0.000 0.285 24 T C -0.130 174.571 174.700 0.001 0.000 1.019 24 T CA -0.350 61.749 62.100 -0.001 0.000 1.010 24 T CB 2.731 71.597 68.868 -0.004 0.000 1.022 24 T HN 0.690 nan 8.240 nan 0.000 0.466 25 c N 2.534 121.133 118.600 -0.001 0.000 2.507 25 c HA 0.903 5.482 4.570 0.015 0.000 0.319 25 c C 0.485 174.563 174.090 -0.021 0.000 1.208 25 c CA -0.683 55.645 56.329 -0.000 0.000 1.619 25 c CB 1.187 43.704 42.510 0.013 0.000 2.230 25 c HN 1.167 nan 8.230 nan 0.000 0.492 26 T N 0.046 114.573 114.554 -0.044 0.000 2.863 26 T HA 0.487 4.846 4.350 0.015 0.000 0.285 26 T C -0.854 173.765 174.700 -0.134 0.000 1.009 26 T CA -0.518 61.537 62.100 -0.075 0.000 0.989 26 T CB 1.420 70.241 68.868 -0.079 0.000 1.004 26 T HN 0.755 nan 8.240 nan 0.000 0.455 27 Q N 1.723 121.446 119.800 -0.127 0.000 2.313 27 Q HA 0.219 4.568 4.340 0.015 0.000 0.266 27 Q C -0.582 175.251 176.000 -0.279 0.000 0.989 27 Q CA -0.268 55.432 55.803 -0.171 0.000 0.890 27 Q CB 0.483 29.163 28.738 -0.098 0.000 1.200 27 Q HN 0.531 nan 8.270 nan 0.000 0.396 28 Q N 2.148 121.657 119.800 -0.486 0.000 2.348 28 Q HA 0.441 4.791 4.340 0.015 0.000 0.271 28 Q C -1.083 174.682 176.000 -0.392 0.000 1.067 28 Q CA -0.491 54.934 55.803 -0.631 0.000 0.839 28 Q CB 2.326 30.175 28.738 -1.481 0.000 1.354 28 Q HN 0.600 nan 8.270 nan 0.000 0.447 29 T N 0.869 115.320 114.554 -0.170 0.000 2.786 29 T HA 0.725 5.084 4.350 0.015 0.000 0.283 29 T C -0.103 174.671 174.700 0.123 0.000 0.992 29 T CA -0.541 61.557 62.100 -0.003 0.000 0.954 29 T CB 1.424 70.290 68.868 -0.002 0.000 0.934 29 T HN 0.686 nan 8.240 nan 0.000 0.440 30 G N 1.512 110.454 108.800 0.236 0.000 3.222 30 G HA2 0.853 4.823 3.960 0.015 0.000 0.263 30 G HA3 0.853 4.823 3.960 0.015 0.000 0.263 30 G C -0.927 174.059 174.900 0.142 0.000 1.312 30 G CA -0.709 44.542 45.100 0.251 0.000 0.934 30 G HN 0.965 nan 8.290 nan 0.000 0.577 31 S N -2.289 113.464 115.700 0.090 0.000 2.615 31 S HA 0.704 5.183 4.470 0.015 0.000 0.269 31 S C -0.961 173.612 174.600 -0.044 0.000 1.161 31 S CA -0.153 58.060 58.200 0.023 0.000 0.817 31 S CB 1.219 64.442 63.200 0.039 0.000 1.131 31 S HN 1.906 nan 8.310 nan 0.000 0.467 32 V N -1.268 118.583 119.914 -0.105 0.000 2.715 32 V HA 0.995 5.124 4.120 0.015 0.000 0.310 32 V C -0.474 175.503 176.094 -0.194 0.000 1.054 32 V CA -0.776 61.440 62.300 -0.140 0.000 0.928 32 V CB 1.271 33.018 31.823 -0.126 0.000 1.007 32 V HN 1.221 nan 8.190 nan 0.000 0.437 33 V N 5.064 124.908 119.914 -0.117 0.000 2.656 33 V HA 0.615 4.744 4.120 0.015 0.000 0.307 33 V C -0.386 175.734 176.094 0.042 0.000 1.051 33 V CA -0.751 61.556 62.300 0.011 0.000 0.893 33 V CB 1.797 33.556 31.823 -0.106 0.000 0.999 33 V HN 1.058 nan 8.190 nan 0.000 0.426 34 I N 4.021 124.662 120.570 0.118 0.000 2.581 34 I HA 0.339 4.518 4.170 0.015 0.000 0.288 34 I C 0.449 176.497 176.117 -0.116 0.000 1.047 34 I CA -0.159 61.017 61.300 -0.206 0.000 1.374 34 I CB 1.288 38.998 38.000 -0.483 0.000 1.423 34 I HN 0.914 nan 8.210 nan 0.000 0.549 35 D N 4.548 124.804 120.400 -0.239 0.000 2.449 35 D HA 0.089 4.738 4.640 0.015 0.000 0.236 35 D C 1.059 177.514 176.300 0.258 0.000 1.149 35 D CA 0.730 54.793 54.000 0.106 0.000 0.878 35 D CB 1.414 42.231 40.800 0.029 0.000 1.198 35 D HN 0.624 nan 8.370 nan 0.000 0.446 36 A N 3.539 126.541 122.820 0.304 0.000 1.978 36 A HA -0.263 4.067 4.320 0.015 0.000 0.220 36 A C 1.964 179.714 177.584 0.276 0.000 1.170 36 A CA 1.524 53.725 52.037 0.274 0.000 0.636 36 A CB -0.632 18.515 19.000 0.245 0.000 0.810 36 A HN 0.729 nan 8.150 nan 0.000 0.448 37 N N -1.150 117.731 118.700 0.302 0.000 2.364 37 N HA -0.129 4.620 4.740 0.015 0.000 0.183 37 N C 1.252 176.802 175.510 0.066 0.000 1.022 37 N CA 0.982 54.109 53.050 0.129 0.000 0.883 37 N CB -0.203 38.292 38.487 0.013 0.000 0.965 37 N HN 0.743 nan 8.380 nan 0.000 0.438 38 W N 0.964 122.276 121.300 0.021 0.000 3.139 38 W HA 0.143 4.810 4.660 0.013 0.000 0.260 38 W C 0.292 176.904 176.519 0.155 0.000 1.312 38 W CA -0.332 57.048 57.345 0.058 0.000 1.606 38 W CB 0.208 29.605 29.460 -0.106 0.000 1.118 38 W HN -0.025 nan 8.180 nan 0.000 0.675 39 R N -0.242 120.457 120.500 0.332 0.000 2.577 39 R HA 0.063 4.412 4.340 0.015 0.000 0.269 39 R C -0.411 176.118 176.300 0.382 0.000 1.084 39 R CA -0.759 55.551 56.100 0.349 0.000 1.163 39 R CB 0.516 30.987 30.300 0.285 0.000 1.100 39 R HN -0.234 nan 8.270 nan 0.000 0.547 40 W N 2.297 123.721 121.300 0.207 0.000 2.419 40 W HA 0.116 4.785 4.660 0.015 0.000 0.312 40 W C -0.928 175.707 176.519 0.194 0.000 1.323 40 W CA -0.250 57.214 57.345 0.198 0.000 1.293 40 W CB 0.517 30.106 29.460 0.216 0.000 1.324 40 W HN 0.332 nan 8.180 nan 0.000 0.512 41 T N 7.687 122.393 114.554 0.253 0.000 2.756 41 T HA 0.371 4.731 4.350 0.015 0.000 0.290 41 T C -0.679 174.004 174.700 -0.029 0.000 0.985 41 T CA -0.164 61.958 62.100 0.036 0.000 0.955 41 T CB 0.567 69.559 68.868 0.208 0.000 0.930 41 T HN 0.508 nan 8.240 nan 0.000 0.451 42 H N 0.702 119.581 119.070 -0.318 0.000 2.931 42 H HA 0.814 5.380 4.556 0.016 0.000 0.331 42 H C -0.369 174.859 175.328 -0.167 0.000 1.273 42 H CA -1.340 54.550 56.048 -0.264 0.000 1.171 42 H CB 0.538 29.965 29.762 -0.559 0.000 1.898 42 H HN 0.615 nan 8.280 nan 0.000 0.562 43 A N 0.471 123.336 122.820 0.074 0.000 2.511 43 A HA 0.196 4.526 4.320 0.015 0.000 0.242 43 A C 1.566 179.145 177.584 -0.008 0.000 1.069 43 A CA 0.196 52.250 52.037 0.029 0.000 0.763 43 A CB -0.433 18.608 19.000 0.068 0.000 1.001 43 A HN 0.975 nan 8.150 nan 0.000 0.498 44 T N -0.055 114.451 114.554 -0.079 0.000 2.833 44 T HA -0.197 4.162 4.350 0.015 0.000 0.269 44 T C 0.964 175.650 174.700 -0.022 0.000 1.054 44 T CA 1.585 63.625 62.100 -0.099 0.000 1.135 44 T CB -0.448 68.362 68.868 -0.098 0.000 0.869 44 T HN 0.821 nan 8.240 nan 0.000 0.466 45 N N 1.536 120.238 118.700 0.004 0.000 2.270 45 N HA 0.165 4.914 4.740 0.015 0.000 0.198 45 N C 0.060 175.590 175.510 0.033 0.000 1.117 45 N CA 0.092 53.151 53.050 0.015 0.000 0.845 45 N CB 0.284 38.775 38.487 0.007 0.000 0.980 45 N HN 0.689 nan 8.380 nan 0.000 0.486 46 S N -2.787 112.948 115.700 0.059 0.000 2.661 46 S HA 0.388 4.867 4.470 0.015 0.000 0.268 46 S C -0.350 174.272 174.600 0.036 0.000 1.162 46 S CA -0.744 57.486 58.200 0.049 0.000 0.817 46 S CB 0.703 63.931 63.200 0.047 0.000 1.141 46 S HN -0.113 nan 8.310 nan 0.000 0.477 47 S N 0.734 116.436 115.700 0.003 0.000 2.631 47 S HA 0.228 4.707 4.470 0.015 0.000 0.217 47 S C 0.227 174.914 174.600 0.144 0.000 0.958 47 S CA -0.086 58.100 58.200 -0.024 0.000 0.920 47 S CB -0.351 62.927 63.200 0.130 0.000 0.776 47 S HN 0.738 nan 8.310 nan 0.000 0.517 48 T N 4.246 118.875 114.554 0.125 0.000 2.853 48 T HA 0.125 4.484 4.350 0.015 0.000 0.298 48 T C 0.281 175.107 174.700 0.211 0.000 0.978 48 T CA -0.284 61.907 62.100 0.150 0.000 1.152 48 T CB 0.108 69.036 68.868 0.101 0.000 0.914 48 T HN 0.193 nan 8.240 nan 0.000 0.539 49 N N 1.605 120.455 118.700 0.250 0.000 2.492 49 N HA 0.097 4.846 4.740 0.015 0.000 0.262 49 N C 0.702 176.326 175.510 0.191 0.000 1.202 49 N CA -0.515 52.706 53.050 0.285 0.000 0.926 49 N CB 0.529 39.177 38.487 0.268 0.000 1.078 49 N HN 0.618 nan 8.380 nan 0.000 0.454 50 c N 0.924 119.650 118.600 0.209 0.000 2.590 50 c HA 0.140 4.719 4.570 0.015 0.000 0.272 50 c C 0.357 174.592 174.090 0.242 0.000 1.338 50 c CA 0.034 56.507 56.329 0.239 0.000 1.746 50 c CB -1.128 41.563 42.510 0.301 0.000 2.020 50 c HN 0.701 nan 8.230 nan 0.000 0.531 51 Y N 0.692 120.958 120.300 -0.056 0.000 2.421 51 Y HA 0.578 5.138 4.550 0.017 0.000 0.339 51 Y C -1.328 174.471 175.900 -0.169 0.000 0.996 51 Y CA -0.631 57.260 58.100 -0.348 0.000 1.046 51 Y CB 0.792 38.794 38.460 -0.762 0.000 1.226 51 Y HN 0.019 nan 8.280 nan 0.000 0.445 52 D N 3.502 123.530 120.400 -0.620 0.000 2.964 52 D HA 0.487 5.137 4.640 0.015 0.000 0.234 52 D C 0.477 176.462 176.300 -0.525 0.000 1.223 52 D CA 1.029 54.805 54.000 -0.372 0.000 0.889 52 D CB 2.144 42.842 40.800 -0.171 0.000 1.609 52 D HN 0.953 nan 8.370 nan 0.000 0.523 53 G N 4.013 112.614 108.800 -0.331 0.000 2.675 53 G HA2 -0.337 3.633 3.960 0.015 0.000 0.312 53 G HA3 -0.337 3.633 3.960 0.015 0.000 0.312 53 G C 0.406 175.098 174.900 -0.347 0.000 1.186 53 G CA 0.903 45.852 45.100 -0.251 0.000 0.965 53 G HN 0.750 nan 8.290 nan 0.000 0.548 54 N N 0.847 119.340 118.700 -0.346 0.000 2.387 54 N HA 0.365 5.114 4.740 0.015 0.000 0.259 54 N C -0.004 175.431 175.510 -0.126 0.000 1.369 54 N CA 1.035 53.990 53.050 -0.159 0.000 0.867 54 N CB 0.177 38.720 38.487 0.093 0.000 1.341 54 N HN 1.191 nan 8.380 nan 0.000 0.495 55 T N -3.606 110.612 114.554 -0.559 0.000 2.900 55 T HA 0.598 4.958 4.350 0.015 0.000 0.295 55 T C -0.859 173.513 174.700 -0.547 0.000 1.044 55 T CA -0.704 61.197 62.100 -0.332 0.000 0.995 55 T CB 1.277 70.086 68.868 -0.098 0.000 1.072 55 T HN 0.150 nan 8.240 nan 0.000 0.473 56 W N 0.888 122.005 121.300 -0.306 0.000 2.359 56 W HA 0.588 5.257 4.660 0.015 0.000 0.344 56 W C 0.974 177.417 176.519 -0.127 0.000 1.170 56 W CA -0.564 56.656 57.345 -0.208 0.000 1.296 56 W CB 1.073 30.389 29.460 -0.240 0.000 1.197 56 W HN 0.703 nan 8.180 nan 0.000 0.618 57 S N 1.051 116.877 115.700 0.209 0.000 2.455 57 S HA 0.037 4.517 4.470 0.015 0.000 0.278 57 S C 1.251 175.909 174.600 0.096 0.000 1.216 57 S CA -0.052 58.215 58.200 0.113 0.000 1.055 57 S CB 0.264 63.530 63.200 0.110 0.000 0.939 57 S HN 0.509 nan 8.310 nan 0.000 0.494 58 S N 3.442 119.180 115.700 0.063 0.000 2.474 58 S HA -0.122 4.357 4.470 0.015 0.000 0.235 58 S C 1.754 176.366 174.600 0.020 0.000 0.997 58 S CA 1.262 59.484 58.200 0.037 0.000 0.949 58 S CB -0.812 62.408 63.200 0.033 0.000 0.766 58 S HN 0.897 nan 8.310 nan 0.000 0.517 59 T N 0.496 115.066 114.554 0.027 0.000 2.901 59 T HA 0.262 4.622 4.350 0.015 0.000 0.252 59 T C 1.790 176.500 174.700 0.017 0.000 1.035 59 T CA 0.294 62.405 62.100 0.018 0.000 1.142 59 T CB -0.719 68.162 68.868 0.021 0.000 0.869 59 T HN 0.322 nan 8.240 nan 0.000 0.442 60 L N 0.294 121.538 121.223 0.034 0.000 2.217 60 L HA 0.189 4.539 4.340 0.015 0.000 0.211 60 L C 0.824 177.703 176.870 0.015 0.000 1.107 60 L CA 0.370 55.231 54.840 0.036 0.000 0.783 60 L CB -0.043 42.058 42.059 0.069 0.000 0.919 60 L HN 0.395 nan 8.230 nan 0.000 0.442 61 c N 0.299 118.901 118.600 0.002 0.000 3.273 61 c HA 0.260 4.839 4.570 0.015 0.000 0.227 61 c C -0.926 173.094 174.090 -0.117 0.000 1.409 61 c CA -0.918 55.358 56.329 -0.088 0.000 1.516 61 c CB 0.121 42.549 42.510 -0.136 0.000 1.853 61 c HN 0.221 nan 8.230 nan 0.000 0.472 62 P HA -0.034 nan 4.420 nan 0.000 0.225 62 P C -0.115 177.127 177.300 -0.096 0.000 1.156 62 P CA 1.427 64.486 63.100 -0.068 0.000 0.787 62 P CB 0.376 32.051 31.700 -0.041 0.000 0.802 63 D N -3.632 116.689 120.400 -0.132 0.000 2.639 63 D HA 0.164 4.814 4.640 0.015 0.000 0.271 63 D C 0.588 176.768 176.300 -0.199 0.000 1.254 63 D CA -0.824 53.091 54.000 -0.141 0.000 0.810 63 D CB -0.154 40.594 40.800 -0.086 0.000 1.351 63 D HN -0.436 nan 8.370 nan 0.000 0.427 64 N N 0.210 118.793 118.700 -0.195 0.000 2.104 64 N HA -0.156 4.593 4.740 0.015 0.000 0.190 64 N C 1.099 176.514 175.510 -0.159 0.000 1.024 64 N CA 1.402 54.317 53.050 -0.225 0.000 0.853 64 N CB -0.194 38.186 38.487 -0.179 0.000 1.008 64 N HN 0.563 nan 8.380 nan 0.000 0.424 65 E N -0.269 119.867 120.200 -0.107 0.000 2.046 65 E HA -0.050 4.310 4.350 0.015 0.000 0.190 65 E C 1.714 178.281 176.600 -0.056 0.000 0.982 65 E CA 1.240 57.599 56.400 -0.068 0.000 0.800 65 E CB -0.131 29.538 29.700 -0.052 0.000 0.756 65 E HN 0.325 nan 8.360 nan 0.000 0.449 66 T N 0.849 115.363 114.554 -0.066 0.000 2.746 66 T HA -0.200 4.160 4.350 0.015 0.000 0.267 66 T C 2.070 176.740 174.700 -0.049 0.000 1.039 66 T CA 1.032 63.101 62.100 -0.051 0.000 1.142 66 T CB -0.521 68.315 68.868 -0.052 0.000 0.866 66 T HN 0.294 nan 8.240 nan 0.000 0.444 67 c N 1.698 120.244 118.600 -0.090 0.000 2.432 67 c HA 0.051 4.631 4.570 0.015 0.000 0.277 67 c C 3.153 177.265 174.090 0.037 0.000 1.249 67 c CA 0.827 57.105 56.329 -0.084 0.000 1.725 67 c CB -1.451 40.881 42.510 -0.297 0.000 2.028 67 c HN 0.606 nan 8.230 nan 0.000 0.477 68 A N 0.185 123.041 122.820 0.060 0.000 1.933 68 A HA -0.182 4.148 4.320 0.015 0.000 0.218 68 A C 2.192 179.796 177.584 0.033 0.000 1.175 68 A CA 1.882 54.011 52.037 0.154 0.000 0.628 68 A CB -0.549 18.520 19.000 0.116 0.000 0.814 68 A HN 0.790 nan 8.150 nan 0.000 0.444 69 K N -0.478 119.922 120.400 0.001 0.000 2.103 69 K HA -0.053 4.277 4.320 0.015 0.000 0.204 69 K C 1.277 177.861 176.600 -0.027 0.000 1.052 69 K CA 1.242 57.515 56.287 -0.022 0.000 0.945 69 K CB -0.134 32.353 32.500 -0.023 0.000 0.722 69 K HN 0.361 nan 8.250 nan 0.000 0.443 70 N N -0.041 118.652 118.700 -0.011 0.000 2.415 70 N HA -0.004 4.745 4.740 0.015 0.000 0.176 70 N C 0.171 175.670 175.510 -0.018 0.000 1.042 70 N CA 0.436 53.479 53.050 -0.011 0.000 0.902 70 N CB 0.117 38.607 38.487 0.005 0.000 0.986 70 N HN 0.092 nan 8.380 nan 0.000 0.447 71 c N 0.745 119.347 118.600 0.002 0.000 2.454 71 c HA 0.740 5.320 4.570 0.015 0.000 0.336 71 c C 0.768 174.759 174.090 -0.166 0.000 1.189 71 c CA -1.456 54.860 56.329 -0.023 0.000 1.877 71 c CB 0.743 43.362 42.510 0.181 0.000 2.348 71 c HN 0.523 nan 8.230 nan 0.000 0.508 72 c N 1.089 119.497 118.600 -0.319 0.000 3.044 72 c HA 0.878 5.457 4.570 0.015 0.000 0.315 72 c C -0.887 172.900 174.090 -0.506 0.000 1.320 72 c CA -0.922 55.139 56.329 -0.446 0.000 1.582 72 c CB -0.153 42.075 42.510 -0.470 0.000 2.039 72 c HN 0.856 nan 8.230 nan 0.000 0.466 73 L N 1.616 122.548 121.223 -0.485 0.000 2.331 73 L HA 0.585 4.934 4.340 0.015 0.000 0.275 73 L C 0.031 176.712 176.870 -0.315 0.000 1.022 73 L CA 0.105 54.750 54.840 -0.325 0.000 0.812 73 L CB 1.208 43.129 42.059 -0.230 0.000 1.257 73 L HN 0.754 nan 8.230 nan 0.000 0.435 74 D N -0.005 120.376 120.400 -0.032 0.000 2.525 74 D HA 0.396 5.045 4.640 0.015 0.000 0.249 74 D C -0.239 176.306 176.300 0.408 0.000 1.072 74 D CA -0.295 53.794 54.000 0.148 0.000 1.067 74 D CB 2.330 43.263 40.800 0.223 0.000 1.282 74 D HN 0.580 nan 8.370 nan 0.000 0.587 75 G N -0.821 108.227 108.800 0.413 0.000 2.667 75 G HA2 0.479 4.448 3.960 0.015 0.000 0.250 75 G HA3 0.479 4.448 3.960 0.015 0.000 0.250 75 G C -0.858 174.212 174.900 0.282 0.000 1.212 75 G CA -0.015 45.289 45.100 0.340 0.000 0.874 75 G HN 0.422 nan 8.290 nan 0.000 0.561 76 A N -0.593 122.334 122.820 0.178 0.000 2.371 76 A HA 0.745 5.075 4.320 0.015 0.000 0.311 76 A C 0.091 177.723 177.584 0.079 0.000 1.068 76 A CA -0.108 51.999 52.037 0.116 0.000 0.744 76 A CB 1.655 20.523 19.000 -0.221 0.000 1.239 76 A HN 1.816 nan 8.150 nan 0.000 0.435 77 A N 2.029 124.934 122.820 0.142 0.000 2.650 77 A HA 0.524 4.853 4.320 0.015 0.000 0.320 77 A C 0.329 178.018 177.584 0.174 0.000 1.466 77 A CA -0.393 51.730 52.037 0.144 0.000 1.099 77 A CB -0.759 18.282 19.000 0.069 0.000 1.136 77 A HN 0.814 nan 8.150 nan 0.000 0.532 78 Y N 2.132 122.575 120.300 0.238 0.000 2.069 78 Y HA -0.324 4.235 4.550 0.015 0.000 0.278 78 Y C 2.615 178.630 175.900 0.192 0.000 1.175 78 Y CA 2.757 61.005 58.100 0.247 0.000 1.134 78 Y CB -0.466 38.075 38.460 0.135 0.000 0.965 78 Y HN 0.659 nan 8.280 nan 0.000 0.498 79 A N -0.304 122.676 122.820 0.267 0.000 1.840 79 A HA -0.173 4.156 4.320 0.015 0.000 0.214 79 A C 2.447 180.087 177.584 0.094 0.000 1.198 79 A CA 2.100 54.234 52.037 0.162 0.000 0.608 79 A CB -1.285 17.790 19.000 0.125 0.000 0.839 79 A HN 0.480 nan 8.150 nan 0.000 0.443 80 S N -1.229 114.507 115.700 0.060 0.000 2.402 80 S HA -0.104 4.375 4.470 0.015 0.000 0.229 80 S C 1.681 176.240 174.600 -0.069 0.000 1.021 80 S CA 1.937 60.139 58.200 0.002 0.000 0.974 80 S CB -0.746 62.453 63.200 -0.001 0.000 0.800 80 S HN 0.466 nan 8.310 nan 0.000 0.484 81 T N -0.115 114.353 114.554 -0.144 0.000 3.039 81 T HA 0.255 4.614 4.350 0.015 0.000 0.250 81 T C 0.645 175.026 174.700 -0.531 0.000 1.052 81 T CA 0.498 62.357 62.100 -0.403 0.000 1.125 81 T CB -0.175 68.311 68.868 -0.637 0.000 0.908 81 T HN 0.546 nan 8.240 nan 0.000 0.473 82 Y N 0.376 120.688 120.300 0.020 0.000 2.481 82 Y HA 0.459 5.019 4.550 0.017 0.000 0.247 82 Y C 1.723 177.660 175.900 0.060 0.000 1.151 82 Y CA -0.624 57.498 58.100 0.036 0.000 1.238 82 Y CB 0.181 38.621 38.460 -0.033 0.000 1.179 82 Y HN 0.240 nan 8.280 nan 0.000 0.524 83 G N 1.170 110.067 108.800 0.162 0.000 2.249 83 G HA2 -0.255 3.714 3.960 0.015 0.000 0.273 83 G HA3 -0.255 3.714 3.960 0.015 0.000 0.273 83 G C -0.397 174.600 174.900 0.162 0.000 1.036 83 G CA 0.393 45.576 45.100 0.139 0.000 0.824 83 G HN 0.149 nan 8.290 nan 0.000 0.504 84 V N 1.264 121.302 119.914 0.207 0.000 2.370 84 V HA 0.808 4.937 4.120 0.015 0.000 0.283 84 V C 0.589 176.792 176.094 0.181 0.000 1.023 84 V CA 0.293 62.713 62.300 0.201 0.000 0.857 84 V CB 1.559 33.545 31.823 0.271 0.000 0.985 84 V HN 0.859 nan 8.190 nan 0.000 0.443 85 T N 0.760 115.387 114.554 0.123 0.000 2.903 85 T HA 0.835 5.194 4.350 0.015 0.000 0.299 85 T C -0.424 174.318 174.700 0.070 0.000 1.093 85 T CA -0.619 61.536 62.100 0.092 0.000 1.002 85 T CB 2.206 71.123 68.868 0.082 0.000 1.127 85 T HN 0.733 nan 8.240 nan 0.000 0.488 86 T N -1.871 112.714 114.554 0.052 0.000 2.906 86 T HA 0.769 5.128 4.350 0.015 0.000 0.295 86 T C -0.729 173.999 174.700 0.047 0.000 1.061 86 T CA -0.879 61.250 62.100 0.049 0.000 1.000 86 T CB 1.832 70.720 68.868 0.033 0.000 1.103 86 T HN 0.916 nan 8.240 nan 0.000 0.486 87 S N 0.964 116.695 115.700 0.053 0.000 2.609 87 S HA 0.603 5.082 4.470 0.015 0.000 0.250 87 S C 0.799 175.430 174.600 0.052 0.000 1.112 87 S CA 0.588 58.816 58.200 0.047 0.000 1.102 87 S CB -0.049 63.178 63.200 0.044 0.000 1.124 87 S HN 2.113 nan 8.310 nan 0.000 0.460 88 G N 5.372 114.201 108.800 0.049 0.000 2.574 88 G HA2 -0.374 3.596 3.960 0.015 0.000 0.301 88 G HA3 -0.374 3.596 3.960 0.015 0.000 0.301 88 G C 0.409 175.353 174.900 0.074 0.000 1.166 88 G CA 0.752 45.883 45.100 0.053 0.000 0.971 88 G HN 1.308 nan 8.290 nan 0.000 0.542 89 N N 0.817 119.566 118.700 0.082 0.000 2.268 89 N HA 0.397 5.146 4.740 0.015 0.000 0.204 89 N C 0.424 176.004 175.510 0.117 0.000 1.124 89 N CA 1.093 54.210 53.050 0.111 0.000 0.838 89 N CB 0.785 39.338 38.487 0.111 0.000 0.994 89 N HN 0.685 nan 8.380 nan 0.000 0.489 90 S N 0.224 115.983 115.700 0.098 0.000 2.509 90 S HA 0.663 5.142 4.470 0.015 0.000 0.297 90 S C -1.201 173.460 174.600 0.103 0.000 1.118 90 S CA -0.828 57.434 58.200 0.103 0.000 1.074 90 S CB 0.549 63.796 63.200 0.079 0.000 1.038 90 S HN 0.308 nan 8.310 nan 0.000 0.498 91 L N 3.833 125.133 121.223 0.129 0.000 2.406 91 L HA 0.707 5.056 4.340 0.015 0.000 0.272 91 L C -0.970 175.975 176.870 0.125 0.000 0.980 91 L CA 0.123 55.040 54.840 0.128 0.000 0.831 91 L CB 2.000 44.153 42.059 0.155 0.000 1.253 91 L HN 0.592 nan 8.230 nan 0.000 0.406 92 S N 5.569 121.325 115.700 0.093 0.000 2.503 92 S HA 0.759 5.238 4.470 0.015 0.000 0.301 92 S C -0.645 174.009 174.600 0.090 0.000 1.087 92 S CA -0.451 57.789 58.200 0.067 0.000 1.042 92 S CB 1.469 64.700 63.200 0.052 0.000 1.043 92 S HN 0.531 nan 8.310 nan 0.000 0.489 93 I N 2.294 122.916 120.570 0.085 0.000 2.447 93 I HA 0.327 4.506 4.170 0.015 0.000 0.287 93 I C -0.991 175.204 176.117 0.130 0.000 1.023 93 I CA -0.782 60.590 61.300 0.120 0.000 1.083 93 I CB 1.827 39.913 38.000 0.144 0.000 1.245 93 I HN 0.403 nan 8.210 nan 0.000 0.434 94 D N 4.231 124.720 120.400 0.148 0.000 2.264 94 D HA 0.100 4.750 4.640 0.015 0.000 0.249 94 D C 0.556 177.007 176.300 0.252 0.000 1.070 94 D CA -0.250 53.850 54.000 0.167 0.000 0.912 94 D CB 1.568 42.446 40.800 0.129 0.000 1.193 94 D HN 0.330 nan 8.370 nan 0.000 0.427 95 F N 2.036 122.036 119.950 0.084 0.000 2.060 95 F HA -0.040 4.495 4.527 0.015 0.000 0.295 95 F C 0.435 176.310 175.800 0.125 0.000 1.120 95 F CA 0.906 58.969 58.000 0.105 0.000 1.205 95 F CB 0.179 39.222 39.000 0.072 0.000 0.986 95 F HN 0.075 nan 8.300 nan 0.000 0.470 96 V N 0.935 120.809 119.914 -0.067 0.000 2.531 96 V HA 0.370 4.499 4.120 0.015 0.000 0.301 96 V C -0.619 175.455 176.094 -0.033 0.000 1.034 96 V CA -0.635 61.560 62.300 -0.174 0.000 0.865 96 V CB 1.535 33.195 31.823 -0.271 0.000 0.995 96 V HN 0.128 nan 8.190 nan 0.000 0.424 97 T N 4.613 119.154 114.554 -0.022 0.000 2.812 97 T HA 0.414 4.773 4.350 0.015 0.000 0.282 97 T C -0.671 174.003 174.700 -0.042 0.000 0.990 97 T CA -0.548 61.544 62.100 -0.013 0.000 0.960 97 T CB 1.487 70.358 68.868 0.004 0.000 0.948 97 T HN 0.501 nan 8.240 nan 0.000 0.438 98 Q N 2.531 122.308 119.800 -0.039 0.000 2.368 98 Q HA 0.497 4.846 4.340 0.015 0.000 0.256 98 Q C 0.255 176.222 176.000 -0.056 0.000 0.980 98 Q CA -0.262 55.511 55.803 -0.049 0.000 0.887 98 Q CB 1.805 30.522 28.738 -0.036 0.000 1.221 98 Q HN 0.922 nan 8.270 nan 0.000 0.458 99 S N 1.179 116.833 115.700 -0.077 0.000 4.333 99 S HA 0.481 4.960 4.470 0.015 0.000 0.203 99 S C 1.147 175.696 174.600 -0.085 0.000 1.107 99 S CA 0.219 58.368 58.200 -0.084 0.000 1.753 99 S CB -0.185 62.945 63.200 -0.117 0.000 1.009 99 S HN 0.435 nan 8.310 nan 0.000 0.779 100 A N 0.647 123.404 122.820 -0.106 0.000 2.067 100 A HA 0.308 4.637 4.320 0.015 0.000 0.217 100 A C 0.750 178.273 177.584 -0.101 0.000 1.156 100 A CA 1.045 53.019 52.037 -0.105 0.000 0.683 100 A CB -0.698 18.221 19.000 -0.134 0.000 0.808 100 A HN 0.764 nan 8.150 nan 0.000 0.455 101 Q N -1.565 118.170 119.800 -0.108 0.000 2.544 101 Q HA 0.601 4.950 4.340 0.015 0.000 0.291 101 Q C -0.709 175.242 176.000 -0.082 0.000 1.068 101 Q CA -0.921 54.827 55.803 -0.092 0.000 0.785 101 Q CB 1.095 29.774 28.738 -0.099 0.000 1.481 101 Q HN 0.118 nan 8.270 nan 0.000 0.430 102 K N 1.055 121.418 120.400 -0.062 0.000 2.227 102 K HA 0.396 4.725 4.320 0.015 0.000 0.280 102 K C -1.179 175.398 176.600 -0.038 0.000 1.041 102 K CA -0.345 55.910 56.287 -0.053 0.000 0.905 102 K CB 0.606 33.079 32.500 -0.046 0.000 1.068 102 K HN 0.730 nan 8.250 nan 0.000 0.470 103 N N 2.540 121.224 118.700 -0.027 0.000 2.362 103 N HA 0.295 5.044 4.740 0.015 0.000 0.298 103 N C -1.802 173.742 175.510 0.058 0.000 1.048 103 N CA -0.655 52.426 53.050 0.052 0.000 0.858 103 N CB 1.712 40.244 38.487 0.074 0.000 1.218 103 N HN 0.180 nan 8.380 nan 0.000 0.488 104 V N 3.081 123.073 119.914 0.131 0.000 2.376 104 V HA 0.747 4.876 4.120 0.015 0.000 0.287 104 V C 0.917 177.234 176.094 0.372 0.000 1.015 104 V CA 0.111 62.461 62.300 0.083 0.000 0.834 104 V CB 0.180 32.016 31.823 0.021 0.000 1.001 104 V HN 1.052 nan 8.190 nan 0.000 0.428 105 G N 4.239 113.261 108.800 0.369 0.000 2.697 105 G HA2 0.328 4.297 3.960 0.015 0.000 0.240 105 G HA3 0.328 4.297 3.960 0.015 0.000 0.240 105 G C -0.098 175.034 174.900 0.386 0.000 1.346 105 G CA 0.095 45.476 45.100 0.469 0.000 0.887 105 G HN 2.200 nan 8.290 nan 0.000 0.569 106 A N -1.115 121.751 122.820 0.077 0.000 2.583 106 A HA 0.849 5.178 4.320 0.015 0.000 0.292 106 A C -0.464 176.667 177.584 -0.756 0.000 1.045 106 A CA 0.700 52.306 52.037 -0.718 0.000 0.672 106 A CB 1.354 20.086 19.000 -0.447 0.000 1.283 106 A HN 1.730 nan 8.150 nan 0.000 0.419 107 R N 1.078 120.805 120.500 -1.288 0.000 2.483 107 R HA 0.728 5.077 4.340 0.015 0.000 0.303 107 R C -1.814 173.917 176.300 -0.949 0.000 0.987 107 R CA -0.443 55.121 56.100 -0.894 0.000 0.881 107 R CB 0.857 30.644 30.300 -0.855 0.000 1.177 107 R HN 0.693 nan 8.270 nan 0.000 0.451 108 L N 3.999 124.744 121.223 -0.798 0.000 2.333 108 L HA 0.601 4.950 4.340 0.015 0.000 0.269 108 L C -1.176 175.151 176.870 -0.904 0.000 1.010 108 L CA -1.126 53.267 54.840 -0.745 0.000 0.818 108 L CB 1.684 43.520 42.059 -0.371 0.000 1.306 108 L HN 0.517 nan 8.230 nan 0.000 0.430 109 Y N 1.094 121.245 120.300 -0.249 0.000 2.446 109 Y HA 0.519 5.079 4.550 0.018 0.000 0.345 109 Y C -0.327 175.455 175.900 -0.196 0.000 0.984 109 Y CA -0.994 56.924 58.100 -0.304 0.000 1.058 109 Y CB 1.775 39.984 38.460 -0.418 0.000 1.220 109 Y HN 0.283 nan 8.280 nan 0.000 0.455 110 L N 4.007 125.196 121.223 -0.057 0.000 2.331 110 L HA 0.450 4.799 4.340 0.015 0.000 0.278 110 L C -0.667 176.240 176.870 0.062 0.000 1.106 110 L CA -0.022 54.794 54.840 -0.041 0.000 0.824 110 L CB 0.170 42.165 42.059 -0.106 0.000 1.142 110 L HN 0.624 nan 8.230 nan 0.000 0.443 111 M N 4.132 123.763 119.600 0.052 0.000 2.478 111 M HA 0.429 4.918 4.480 0.015 0.000 0.327 111 M C 0.860 177.201 176.300 0.068 0.000 1.187 111 M CA -0.387 54.952 55.300 0.064 0.000 1.022 111 M CB 1.832 34.403 32.600 -0.049 0.000 1.629 111 M HN 0.763 nan 8.290 nan 0.000 0.461 112 A N 1.075 123.926 122.820 0.051 0.000 1.997 112 A HA 0.190 4.519 4.320 0.015 0.000 0.212 112 A C 0.797 178.409 177.584 0.048 0.000 1.178 112 A CA 1.076 53.150 52.037 0.062 0.000 0.698 112 A CB 0.098 19.112 19.000 0.024 0.000 0.842 112 A HN 0.843 nan 8.150 nan 0.000 0.458 113 S N -2.131 113.580 115.700 0.018 0.000 2.705 113 S HA 0.406 4.885 4.470 0.015 0.000 0.280 113 S C -0.235 174.376 174.600 0.019 0.000 1.174 113 S CA 0.064 58.276 58.200 0.020 0.000 0.823 113 S CB 0.614 63.817 63.200 0.006 0.000 1.162 113 S HN -0.005 nan 8.310 nan 0.000 0.487 114 D N 0.702 121.137 120.400 0.058 0.000 2.309 114 D HA 0.036 4.686 4.640 0.015 0.000 0.212 114 D C 1.349 177.705 176.300 0.095 0.000 0.968 114 D CA 1.899 55.983 54.000 0.139 0.000 0.882 114 D CB 0.091 40.951 40.800 0.101 0.000 0.918 114 D HN 0.730 nan 8.370 nan 0.000 0.503 115 T N -3.935 110.617 114.554 -0.003 0.000 3.111 115 T HA 0.182 4.541 4.350 0.015 0.000 0.284 115 T C 0.385 174.992 174.700 -0.156 0.000 0.983 115 T CA -0.278 61.789 62.100 -0.054 0.000 0.900 115 T CB 0.344 69.198 68.868 -0.023 0.000 1.132 115 T HN 0.029 nan 8.240 nan 0.000 0.531 116 T N -0.519 113.931 114.554 -0.174 0.000 2.900 116 T HA 0.676 5.035 4.350 0.015 0.000 0.303 116 T C -1.462 173.127 174.700 -0.184 0.000 1.142 116 T CA -0.794 61.170 62.100 -0.227 0.000 1.007 116 T CB 1.426 70.230 68.868 -0.107 0.000 1.156 116 T HN 0.042 nan 8.240 nan 0.000 0.490 117 Y N 0.964 121.225 120.300 -0.065 0.000 2.301 117 Y HA 0.572 5.130 4.550 0.013 0.000 0.325 117 Y C 0.768 176.621 175.900 -0.078 0.000 1.203 117 Y CA -0.892 57.162 58.100 -0.075 0.000 1.255 117 Y CB 0.979 39.381 38.460 -0.097 0.000 1.232 117 Y HN 0.704 nan 8.280 nan 0.000 0.501 118 Q N 2.631 122.487 119.800 0.093 0.000 2.304 118 Q HA 0.178 4.527 4.340 0.015 0.000 0.260 118 Q C -1.076 174.852 176.000 -0.120 0.000 0.965 118 Q CA -0.024 55.728 55.803 -0.084 0.000 0.898 118 Q CB 0.505 29.138 28.738 -0.174 0.000 1.196 118 Q HN 0.483 nan 8.270 nan 0.000 0.402 119 E N 3.492 123.570 120.200 -0.204 0.000 2.191 119 E HA 0.369 4.729 4.350 0.015 0.000 0.274 119 E C -0.956 175.449 176.600 -0.324 0.000 0.948 119 E CA -0.427 55.898 56.400 -0.124 0.000 0.802 119 E CB 1.061 30.721 29.700 -0.066 0.000 1.137 119 E HN 0.498 nan 8.360 nan 0.000 0.397 120 F N 0.081 119.911 119.950 -0.200 0.000 2.520 120 F HA 0.276 4.811 4.527 0.013 0.000 0.322 120 F C 0.517 176.144 175.800 -0.289 0.000 1.103 120 F CA -0.664 57.113 58.000 -0.372 0.000 0.926 120 F CB 2.034 40.635 39.000 -0.665 0.000 1.154 120 F HN 0.031 nan 8.300 nan 0.000 0.453 121 T N 4.761 119.340 114.554 0.043 0.000 2.801 121 T HA 0.341 4.700 4.350 0.015 0.000 0.306 121 T C 1.303 176.061 174.700 0.096 0.000 1.020 121 T CA -0.365 61.748 62.100 0.022 0.000 0.948 121 T CB 0.472 69.378 68.868 0.062 0.000 0.962 121 T HN 0.488 nan 8.240 nan 0.000 0.465 122 L N 2.413 123.539 121.223 -0.162 0.000 2.109 122 L HA 0.153 4.503 4.340 0.015 0.000 0.207 122 L C 1.116 177.928 176.870 -0.098 0.000 1.086 122 L CA 0.284 54.966 54.840 -0.264 0.000 0.760 122 L CB -0.272 41.174 42.059 -1.022 0.000 0.910 122 L HN 0.447 nan 8.230 nan 0.000 0.437 123 L N 1.490 122.666 121.223 -0.079 0.000 2.628 123 L HA 0.102 4.451 4.340 0.015 0.000 0.274 123 L C 1.142 178.063 176.870 0.086 0.000 1.209 123 L CA 1.352 56.220 54.840 0.046 0.000 0.930 123 L CB 0.141 42.207 42.059 0.013 0.000 1.183 123 L HN 0.375 nan 8.230 nan 0.000 0.492 124 G N 2.381 111.259 108.800 0.131 0.000 2.179 124 G HA2 -0.272 3.697 3.960 0.015 0.000 0.260 124 G HA3 -0.272 3.697 3.960 0.015 0.000 0.260 124 G C 0.408 175.352 174.900 0.074 0.000 0.977 124 G CA 0.276 45.431 45.100 0.093 0.000 0.641 124 G HN 0.677 nan 8.290 nan 0.000 0.533 125 N N 0.252 119.020 118.700 0.113 0.000 2.545 125 N HA 0.613 5.363 4.740 0.015 0.000 0.289 125 N C -0.477 175.137 175.510 0.173 0.000 1.279 125 N CA -0.069 52.990 53.050 0.016 0.000 0.824 125 N CB 1.555 39.943 38.487 -0.165 0.000 1.395 125 N HN 0.686 nan 8.380 nan 0.000 0.526 126 E N -0.411 119.830 120.200 0.068 0.000 2.317 126 E HA 0.485 4.844 4.350 0.015 0.000 0.270 126 E C -1.661 175.130 176.600 0.318 0.000 0.885 126 E CA -0.708 55.820 56.400 0.214 0.000 0.760 126 E CB 2.094 31.843 29.700 0.082 0.000 1.227 126 E HN 0.340 nan 8.360 nan 0.000 0.434 127 F N 1.812 121.934 119.950 0.288 0.000 2.467 127 F HA 0.512 5.049 4.527 0.018 0.000 0.336 127 F C -0.831 175.104 175.800 0.225 0.000 1.123 127 F CA -0.444 57.764 58.000 0.346 0.000 0.964 127 F CB 2.125 41.374 39.000 0.415 0.000 1.136 127 F HN 0.512 nan 8.300 nan 0.000 0.447 128 S N 6.505 122.052 115.700 -0.256 0.000 2.526 128 S HA 0.867 5.346 4.470 0.015 0.000 0.293 128 S C -1.324 173.171 174.600 -0.175 0.000 1.092 128 S CA -0.371 57.723 58.200 -0.175 0.000 0.980 128 S CB 0.890 64.003 63.200 -0.144 0.000 1.048 128 S HN 0.663 nan 8.310 nan 0.000 0.483 129 F N 0.665 120.493 119.950 -0.204 0.000 2.678 129 F HA 0.702 5.239 4.527 0.016 0.000 0.308 129 F C -1.482 174.273 175.800 -0.076 0.000 1.118 129 F CA -1.048 56.876 58.000 -0.127 0.000 0.959 129 F CB 0.598 39.569 39.000 -0.048 0.000 1.305 129 F HN 0.308 nan 8.300 nan 0.000 0.443 130 D N 1.535 121.974 120.400 0.064 0.000 2.181 130 D HA 0.648 5.298 4.640 0.015 0.000 0.248 130 D C -1.136 175.244 176.300 0.134 0.000 1.020 130 D CA -0.319 53.667 54.000 -0.023 0.000 0.891 130 D CB 2.366 43.182 40.800 0.026 0.000 1.187 130 D HN 0.656 nan 8.370 nan 0.000 0.443 131 V N 1.086 121.008 119.914 0.013 0.000 3.012 131 V HA 0.371 4.500 4.120 0.015 0.000 0.307 131 V C -1.891 174.211 176.094 0.014 0.000 1.166 131 V CA -0.707 61.633 62.300 0.067 0.000 0.974 131 V CB 2.532 34.435 31.823 0.134 0.000 1.040 131 V HN 0.470 nan 8.190 nan 0.000 0.428 132 D N 3.722 124.111 120.400 -0.019 0.000 2.454 132 D HA 0.352 5.002 4.640 0.015 0.000 0.247 132 D C 0.316 176.602 176.300 -0.023 0.000 1.129 132 D CA 0.030 54.019 54.000 -0.018 0.000 0.877 132 D CB 1.738 42.520 40.800 -0.030 0.000 1.082 132 D HN 0.541 nan 8.370 nan 0.000 0.537 133 V N 1.837 121.769 119.914 0.030 0.000 3.444 133 V HA 0.136 4.266 4.120 0.015 0.000 0.308 133 V C 1.634 177.706 176.094 -0.037 0.000 1.371 133 V CA 0.592 62.914 62.300 0.036 0.000 1.141 133 V CB -0.398 31.531 31.823 0.176 0.000 1.037 133 V HN 0.434 nan 8.190 nan 0.000 0.433 134 S N 0.392 116.059 115.700 -0.055 0.000 2.440 134 S HA -0.167 4.312 4.470 0.015 0.000 0.238 134 S C 1.550 176.106 174.600 -0.075 0.000 1.010 134 S CA 1.190 59.343 58.200 -0.077 0.000 0.972 134 S CB -0.464 62.697 63.200 -0.064 0.000 0.774 134 S HN 0.630 nan 8.310 nan 0.000 0.501 135 Q N 0.713 120.474 119.800 -0.065 0.000 2.204 135 Q HA 0.432 4.781 4.340 0.015 0.000 0.209 135 Q C -0.544 175.401 176.000 -0.092 0.000 0.861 135 Q CA 0.097 55.862 55.803 -0.063 0.000 0.971 135 Q CB 0.164 28.879 28.738 -0.039 0.000 1.095 135 Q HN 0.584 nan 8.270 nan 0.000 0.486 136 L N 3.340 124.495 121.223 -0.112 0.000 2.301 136 L HA 0.383 4.732 4.340 0.015 0.000 0.278 136 L C -2.147 174.618 176.870 -0.175 0.000 1.022 136 L CA -1.590 53.154 54.840 -0.161 0.000 0.854 136 L CB 1.388 43.362 42.059 -0.140 0.000 1.226 136 L HN -0.102 nan 8.230 nan 0.000 0.429 137 P HA 0.169 nan 4.420 nan 0.000 0.306 137 P C -0.316 176.855 177.300 -0.215 0.000 1.309 137 P CA -0.731 62.262 63.100 -0.178 0.000 0.759 137 P CB 0.851 32.463 31.700 -0.146 0.000 1.314 138 c N -0.975 117.509 118.600 -0.195 0.000 2.634 138 c HA 0.387 4.966 4.570 0.015 0.000 0.417 138 c C 1.950 175.898 174.090 -0.237 0.000 1.334 138 c CA 1.971 58.169 56.329 -0.218 0.000 1.829 138 c CB -1.182 41.222 42.510 -0.177 0.000 2.665 138 c HN 0.971 nan 8.230 nan 0.000 0.614 139 G N 1.775 110.403 108.800 -0.287 0.000 2.217 139 G HA2 -0.187 3.782 3.960 0.015 0.000 0.246 139 G HA3 -0.187 3.782 3.960 0.015 0.000 0.246 139 G C -0.402 174.290 174.900 -0.346 0.000 0.990 139 G CA 0.010 44.940 45.100 -0.284 0.000 0.627 139 G HN 0.532 nan 8.290 nan 0.000 0.522 140 L N 0.397 121.380 121.223 -0.399 0.000 2.334 140 L HA 0.816 5.165 4.340 0.015 0.000 0.270 140 L C -0.064 176.516 176.870 -0.483 0.000 1.018 140 L CA -1.182 53.381 54.840 -0.463 0.000 0.811 140 L CB 1.850 43.600 42.059 -0.516 0.000 1.271 140 L HN 0.176 nan 8.230 nan 0.000 0.443 141 N N 0.316 118.704 118.700 -0.521 0.000 2.558 141 N HA 0.429 5.178 4.740 0.015 0.000 0.285 141 N C -0.790 174.621 175.510 -0.165 0.000 1.112 141 N CA -0.359 52.400 53.050 -0.486 0.000 0.857 141 N CB 1.805 39.733 38.487 -0.932 0.000 1.376 141 N HN 0.646 nan 8.380 nan 0.000 0.526 142 G N 1.750 110.562 108.800 0.020 0.000 2.475 142 G HA2 0.619 4.588 3.960 0.015 0.000 0.322 142 G HA3 0.619 4.588 3.960 0.015 0.000 0.322 142 G C -0.380 174.837 174.900 0.527 0.000 1.044 142 G CA -0.354 44.910 45.100 0.273 0.000 1.047 142 G HN 0.636 nan 8.290 nan 0.000 0.436 143 A N 2.633 125.805 122.820 0.587 0.000 2.312 143 A HA 0.841 5.171 4.320 0.015 0.000 0.328 143 A C -0.710 177.127 177.584 0.422 0.000 1.158 143 A CA -0.729 51.661 52.037 0.588 0.000 0.821 143 A CB 1.569 20.931 19.000 0.604 0.000 1.170 143 A HN 0.974 nan 8.150 nan 0.000 0.490 144 L N 2.695 124.099 121.223 0.301 0.000 2.441 144 L HA 0.724 5.074 4.340 0.015 0.000 0.270 144 L C -1.468 175.410 176.870 0.012 0.000 0.973 144 L CA -0.545 54.149 54.840 -0.244 0.000 0.842 144 L CB 1.253 42.823 42.059 -0.816 0.000 1.239 144 L HN 0.916 nan 8.230 nan 0.000 0.406 145 Y N 2.243 122.333 120.300 -0.351 0.000 2.840 145 Y HA 0.736 5.293 4.550 0.013 0.000 0.324 145 Y C -1.887 173.710 175.900 -0.504 0.000 1.378 145 Y CA -1.853 56.113 58.100 -0.222 0.000 1.077 145 Y CB 0.972 39.455 38.460 0.038 0.000 1.361 145 Y HN 0.258 nan 8.280 nan 0.000 0.459 146 F N 1.055 121.016 119.950 0.018 0.000 2.551 146 F HA 0.738 5.273 4.527 0.013 0.000 0.316 146 F C -0.432 175.398 175.800 0.051 0.000 1.089 146 F CA -0.988 56.941 58.000 -0.119 0.000 0.915 146 F CB 2.509 41.393 39.000 -0.195 0.000 1.186 146 F HN 0.564 nan 8.300 nan 0.000 0.456 147 V N -1.210 118.786 119.914 0.136 0.000 3.007 147 V HA 0.553 4.682 4.120 0.015 0.000 0.311 147 V C -0.403 175.697 176.094 0.011 0.000 1.120 147 V CA -0.985 61.366 62.300 0.085 0.000 0.980 147 V CB 1.630 33.460 31.823 0.010 0.000 1.033 147 V HN 0.629 nan 8.190 nan 0.000 0.429 148 S N 4.073 119.767 115.700 -0.010 0.000 4.183 148 S HA 0.425 4.904 4.470 0.015 0.000 0.195 148 S C 0.010 174.578 174.600 -0.053 0.000 1.421 148 S CA -0.159 58.020 58.200 -0.034 0.000 0.920 148 S CB -0.974 62.205 63.200 -0.035 0.000 1.525 148 S HN 0.657 nan 8.310 nan 0.000 0.447 149 M N 1.532 121.086 119.600 -0.077 0.000 2.359 149 M HA 0.272 4.761 4.480 0.015 0.000 0.322 149 M C 0.004 176.299 176.300 -0.009 0.000 1.166 149 M CA -0.653 54.599 55.300 -0.078 0.000 1.067 149 M CB 0.611 33.093 32.600 -0.197 0.000 1.523 149 M HN 0.152 nan 8.290 nan 0.000 0.467 150 D N 0.839 121.263 120.400 0.040 0.000 2.341 150 D HA 0.183 4.832 4.640 0.015 0.000 0.245 150 D C 0.549 176.928 176.300 0.132 0.000 1.106 150 D CA 0.066 54.100 54.000 0.058 0.000 0.905 150 D CB 1.313 42.141 40.800 0.046 0.000 1.202 150 D HN 0.707 nan 8.370 nan 0.000 0.426 151 A N 2.032 124.898 122.820 0.077 0.000 2.015 151 A HA -0.175 4.155 4.320 0.015 0.000 0.219 151 A C 1.251 178.798 177.584 -0.061 0.000 1.163 151 A CA 1.364 53.446 52.037 0.075 0.000 0.646 151 A CB -0.157 18.851 19.000 0.012 0.000 0.806 151 A HN 0.588 nan 8.150 nan 0.000 0.448 152 D N -2.561 117.799 120.400 -0.065 0.000 2.340 152 D HA 0.286 4.935 4.640 0.015 0.000 0.217 152 D C 1.104 177.329 176.300 -0.126 0.000 1.081 152 D CA 0.688 54.609 54.000 -0.131 0.000 0.842 152 D CB -0.589 40.165 40.800 -0.077 0.000 0.934 152 D HN 0.691 nan 8.370 nan 0.000 0.511 153 G N -0.171 108.608 108.800 -0.035 0.000 2.148 153 G HA2 -0.134 3.835 3.960 0.015 0.000 0.254 153 G HA3 -0.134 3.835 3.960 0.015 0.000 0.254 153 G C 1.163 176.134 174.900 0.119 0.000 0.981 153 G CA 0.417 45.569 45.100 0.088 0.000 0.670 153 G HN 1.399 nan 8.290 nan 0.000 0.528 154 G N -2.542 106.317 108.800 0.099 0.000 2.176 154 G HA2 -0.138 3.831 3.960 0.015 0.000 0.232 154 G HA3 -0.138 3.831 3.960 0.015 0.000 0.232 154 G C 1.330 176.291 174.900 0.101 0.000 0.986 154 G CA 1.052 46.250 45.100 0.164 0.000 0.643 154 G HN 1.419 nan 8.290 nan 0.000 0.522 155 V N 1.960 121.896 119.914 0.038 0.000 2.324 155 V HA -0.245 3.885 4.120 0.015 0.000 0.250 155 V C 3.076 179.141 176.094 -0.049 0.000 1.060 155 V CA 3.360 65.664 62.300 0.007 0.000 1.042 155 V CB -0.734 31.080 31.823 -0.015 0.000 0.650 155 V HN 1.089 nan 8.190 nan 0.000 0.450 156 S N -0.386 115.262 115.700 -0.087 0.000 2.423 156 S HA -0.173 4.306 4.470 0.015 0.000 0.231 156 S C 1.850 176.331 174.600 -0.199 0.000 1.014 156 S CA 1.257 59.387 58.200 -0.116 0.000 0.965 156 S CB -0.300 62.840 63.200 -0.099 0.000 0.785 156 S HN 0.656 nan 8.310 nan 0.000 0.495 157 K N -0.192 119.992 120.400 -0.360 0.000 2.211 157 K HA 0.145 4.475 4.320 0.015 0.000 0.201 157 K C -0.615 175.533 176.600 -0.753 0.000 1.052 157 K CA 0.537 56.422 56.287 -0.671 0.000 0.973 157 K CB 0.127 31.959 32.500 -1.114 0.000 0.766 157 K HN 0.475 nan 8.250 nan 0.000 0.466 158 Y N 0.804 121.091 120.300 -0.022 0.000 2.526 158 Y HA 0.214 4.766 4.550 0.003 0.000 0.328 158 Y C -1.982 173.902 175.900 -0.027 0.000 0.995 158 Y CA -2.983 55.103 58.100 -0.023 0.000 1.304 158 Y CB 0.944 39.394 38.460 -0.018 0.000 1.096 158 Y HN -0.054 nan 8.280 nan 0.000 0.499 159 P HA -0.208 nan 4.420 nan 0.000 0.216 159 P C 1.224 178.537 177.300 0.021 0.000 1.150 159 P CA 2.047 65.160 63.100 0.021 0.000 0.843 159 P CB 0.019 31.721 31.700 0.004 0.000 0.787 160 T N -4.180 110.396 114.554 0.038 0.000 3.098 160 T HA -0.060 4.299 4.350 0.015 0.000 0.266 160 T C 0.910 175.603 174.700 -0.012 0.000 1.145 160 T CA 0.154 62.259 62.100 0.008 0.000 1.092 160 T CB -0.947 67.927 68.868 0.010 0.000 0.908 160 T HN 0.026 nan 8.240 nan 0.000 0.526 161 N N 2.182 120.892 118.700 0.017 0.000 2.485 161 N HA 0.201 4.950 4.740 0.015 0.000 0.243 161 N C 0.628 176.123 175.510 -0.025 0.000 0.987 161 N CA -0.174 52.868 53.050 -0.013 0.000 0.940 161 N CB 1.483 40.002 38.487 0.054 0.000 1.122 161 N HN 0.309 nan 8.380 nan 0.000 0.509 162 T N -0.192 114.320 114.554 -0.070 0.000 3.040 162 T HA 0.334 4.694 4.350 0.015 0.000 0.266 162 T C 1.324 175.983 174.700 -0.067 0.000 1.005 162 T CA 0.248 62.312 62.100 -0.061 0.000 0.906 162 T CB 0.241 69.066 68.868 -0.071 0.000 1.082 162 T HN 0.287 nan 8.240 nan 0.000 0.531 163 A N 1.828 124.590 122.820 -0.097 0.000 1.874 163 A HA 0.583 4.912 4.320 0.015 0.000 0.214 163 A C 1.867 179.521 177.584 0.116 0.000 1.189 163 A CA 1.017 53.014 52.037 -0.068 0.000 0.615 163 A CB -1.312 17.579 19.000 -0.181 0.000 0.830 163 A HN 1.392 nan 8.150 nan 0.000 0.443 164 G N -1.795 107.035 108.800 0.050 0.000 2.601 164 G HA2 0.054 4.024 3.960 0.015 0.000 0.252 164 G HA3 0.054 4.024 3.960 0.015 0.000 0.252 164 G C 1.151 176.046 174.900 -0.009 0.000 1.294 164 G CA 0.998 46.110 45.100 0.019 0.000 0.912 164 G HN 1.507 nan 8.290 nan 0.000 0.574 165 A N -0.468 122.219 122.820 -0.221 0.000 1.978 165 A HA -0.043 4.286 4.320 0.015 0.000 0.220 165 A C 2.270 179.698 177.584 -0.261 0.000 1.170 165 A CA 2.757 54.444 52.037 -0.583 0.000 0.636 165 A CB -0.487 17.828 19.000 -1.141 0.000 0.810 165 A HN 1.108 nan 8.150 nan 0.000 0.448 166 K N -1.882 118.457 120.400 -0.102 0.000 2.211 166 K HA -0.168 4.161 4.320 0.015 0.000 0.204 166 K C 0.446 176.954 176.600 -0.152 0.000 1.047 166 K CA 1.533 57.803 56.287 -0.029 0.000 0.935 166 K CB -0.215 32.304 32.500 0.032 0.000 0.728 166 K HN 0.603 nan 8.250 nan 0.000 0.452 167 Y N -0.518 119.847 120.300 0.109 0.000 2.636 167 Y HA 0.263 4.822 4.550 0.014 0.000 0.260 167 Y C 0.783 176.779 175.900 0.160 0.000 1.177 167 Y CA 0.031 58.209 58.100 0.130 0.000 1.209 167 Y CB 1.198 39.689 38.460 0.052 0.000 1.166 167 Y HN 0.201 nan 8.280 nan 0.000 0.531 168 G N 1.683 110.651 108.800 0.279 0.000 2.273 168 G HA2 -0.308 3.661 3.960 0.015 0.000 0.280 168 G HA3 -0.308 3.661 3.960 0.015 0.000 0.280 168 G C 0.294 175.418 174.900 0.374 0.000 1.047 168 G CA 0.530 45.885 45.100 0.424 0.000 0.869 168 G HN 0.442 nan 8.290 nan 0.000 0.502 169 T N -3.436 111.284 114.554 0.277 0.000 2.881 169 T HA 0.718 5.077 4.350 0.015 0.000 0.278 169 T C 1.533 176.359 174.700 0.210 0.000 0.982 169 T CA 0.582 62.811 62.100 0.214 0.000 0.989 169 T CB 1.993 70.938 68.868 0.129 0.000 1.058 169 T HN 2.058 nan 8.240 nan 0.000 0.529 170 G N -0.426 108.477 108.800 0.172 0.000 2.157 170 G HA2 -0.240 3.730 3.960 0.015 0.000 0.239 170 G HA3 -0.240 3.730 3.960 0.015 0.000 0.239 170 G C -0.155 174.796 174.900 0.085 0.000 0.982 170 G CA 0.016 45.196 45.100 0.134 0.000 0.650 170 G HN 1.080 nan 8.290 nan 0.000 0.527 171 Y N 1.522 121.815 120.300 -0.012 0.000 2.683 171 Y HA 0.346 4.910 4.550 0.024 0.000 0.340 171 Y C 1.021 176.923 175.900 0.004 0.000 1.245 171 Y CA 0.272 58.359 58.100 -0.022 0.000 1.485 171 Y CB 0.430 38.957 38.460 0.111 0.000 1.328 171 Y HN 1.003 nan 8.280 nan 0.000 0.603 172 c N 3.922 121.994 118.600 -0.880 0.000 3.284 172 c HA 0.790 5.370 4.570 0.015 0.000 0.338 172 c C -1.469 172.133 174.090 -0.813 0.000 1.237 172 c CA -0.595 55.350 56.329 -0.640 0.000 1.276 172 c CB 1.095 43.441 42.510 -0.273 0.000 1.601 172 c HN 1.016 nan 8.230 nan 0.000 0.494 173 D N -0.246 119.880 120.400 -0.457 0.000 2.713 173 D HA 0.407 5.056 4.640 0.015 0.000 0.306 173 D C 0.664 176.874 176.300 -0.149 0.000 1.299 173 D CA 0.247 54.090 54.000 -0.262 0.000 0.823 173 D CB 0.641 41.327 40.800 -0.190 0.000 1.353 173 D HN 1.012 nan 8.370 nan 0.000 0.447 174 S N -1.146 114.471 115.700 -0.139 0.000 2.469 174 S HA -0.178 4.302 4.470 0.015 0.000 0.238 174 S C 1.175 175.713 174.600 -0.104 0.000 0.998 174 S CA 1.017 59.150 58.200 -0.112 0.000 0.957 174 S CB -0.407 62.689 63.200 -0.173 0.000 0.764 174 S HN 0.433 nan 8.310 nan 0.000 0.514 175 Q N -0.099 119.631 119.800 -0.117 0.000 2.403 175 Q HA 0.357 4.706 4.340 0.015 0.000 0.203 175 Q C 0.272 176.283 176.000 0.018 0.000 0.932 175 Q CA 0.040 55.815 55.803 -0.047 0.000 0.945 175 Q CB -0.660 28.062 28.738 -0.027 0.000 1.045 175 Q HN 0.633 nan 8.270 nan 0.000 0.511 176 c N 2.286 120.863 118.600 -0.038 0.000 3.727 176 c HA -0.117 4.462 4.570 0.015 0.000 0.293 176 c C -2.122 171.901 174.090 -0.112 0.000 1.339 176 c CA -0.867 55.427 56.329 -0.058 0.000 2.150 176 c CB -2.128 40.363 42.510 -0.031 0.000 1.383 176 c HN 0.376 nan 8.230 nan 0.000 0.614 177 P HA 0.031 nan 4.420 nan 0.000 0.260 177 P C 0.554 177.525 177.300 -0.548 0.000 1.185 177 P CA 0.985 63.714 63.100 -0.619 0.000 0.763 177 P CB 0.409 31.931 31.700 -0.297 0.000 0.776 178 R N 2.134 122.146 120.500 -0.813 0.000 2.362 178 R HA 0.022 4.371 4.340 0.015 0.000 0.227 178 R C 1.181 177.315 176.300 -0.278 0.000 0.905 178 R CA 0.236 56.121 56.100 -0.359 0.000 1.067 178 R CB 0.095 30.270 30.300 -0.209 0.000 1.078 178 R HN 0.530 nan 8.270 nan 0.000 0.516 179 D N 0.362 120.509 120.400 -0.421 0.000 2.340 179 D HA -0.052 4.597 4.640 0.015 0.000 0.220 179 D C 0.359 176.696 176.300 0.062 0.000 1.039 179 D CA 0.085 54.003 54.000 -0.136 0.000 0.866 179 D CB 0.129 40.881 40.800 -0.080 0.000 0.913 179 D HN 0.122 nan 8.370 nan 0.000 0.523 180 L N 0.909 122.159 121.223 0.045 0.000 2.410 180 L HA 0.147 4.497 4.340 0.015 0.000 0.273 180 L C 1.645 178.626 176.870 0.185 0.000 1.152 180 L CA -0.300 54.612 54.840 0.119 0.000 0.855 180 L CB 0.981 43.114 42.059 0.124 0.000 1.129 180 L HN -0.237 nan 8.230 nan 0.000 0.463 181 K N 2.676 123.144 120.400 0.113 0.000 2.167 181 K HA 0.076 4.405 4.320 0.015 0.000 0.203 181 K C -0.377 176.107 176.600 -0.192 0.000 1.052 181 K CA 1.057 57.353 56.287 0.014 0.000 0.956 181 K CB 0.146 32.500 32.500 -0.242 0.000 0.735 181 K HN 0.243 nan 8.250 nan 0.000 0.451 182 F N 0.578 120.599 119.950 0.119 0.000 2.539 182 F HA 0.454 4.989 4.527 0.013 0.000 0.318 182 F C -0.475 175.330 175.800 0.010 0.000 1.135 182 F CA -0.901 57.127 58.000 0.047 0.000 0.915 182 F CB 1.495 40.519 39.000 0.040 0.000 1.176 182 F HN -0.255 nan 8.300 nan 0.000 0.440 183 I N 3.117 123.744 120.570 0.094 0.000 2.569 183 I HA 0.298 4.478 4.170 0.015 0.000 0.290 183 I C -0.749 175.241 176.117 -0.212 0.000 1.088 183 I CA -1.042 60.235 61.300 -0.038 0.000 1.047 183 I CB 1.928 39.899 38.000 -0.049 0.000 1.237 183 I HN 0.552 nan 8.210 nan 0.000 0.421 184 N N 4.281 122.713 118.700 -0.446 0.000 2.725 184 N HA -0.185 4.564 4.740 0.015 0.000 0.251 184 N C 0.836 175.992 175.510 -0.590 0.000 1.031 184 N CA 1.466 53.855 53.050 -1.102 0.000 0.720 184 N CB -1.070 36.791 38.487 -1.044 0.000 0.930 184 N HN 1.187 nan 8.380 nan 0.000 0.543 185 G N -1.651 107.024 108.800 -0.209 0.000 2.166 185 G HA2 -0.350 3.619 3.960 0.015 0.000 0.260 185 G HA3 -0.350 3.619 3.960 0.015 0.000 0.260 185 G C -0.069 174.841 174.900 0.017 0.000 0.986 185 G CA 0.966 46.057 45.100 -0.016 0.000 0.683 185 G HN 0.618 nan 8.290 nan 0.000 0.527 186 Q N -0.979 118.830 119.800 0.015 0.000 2.484 186 Q HA 0.744 5.093 4.340 0.015 0.000 0.285 186 Q C 0.196 176.220 176.000 0.041 0.000 1.097 186 Q CA -0.457 55.358 55.803 0.021 0.000 0.802 186 Q CB 2.019 30.695 28.738 -0.102 0.000 1.444 186 Q HN 0.676 nan 8.270 nan 0.000 0.429 187 A N 0.880 123.599 122.820 -0.169 0.000 2.296 187 A HA 0.281 4.610 4.320 0.015 0.000 0.264 187 A C 0.137 177.432 177.584 -0.480 0.000 1.097 187 A CA -0.145 51.498 52.037 -0.657 0.000 0.811 187 A CB 0.196 18.591 19.000 -1.007 0.000 1.072 187 A HN 0.693 nan 8.150 nan 0.000 0.495 188 N N 0.197 118.593 118.700 -0.507 0.000 2.458 188 N HA 0.096 4.845 4.740 0.015 0.000 0.274 188 N C 0.665 176.085 175.510 -0.150 0.000 1.242 188 N CA 0.206 53.184 53.050 -0.120 0.000 0.904 188 N CB 0.443 39.032 38.487 0.170 0.000 1.206 188 N HN 0.338 nan 8.380 nan 0.000 0.510 189 V N -0.206 119.279 119.914 -0.715 0.000 2.548 189 V HA 0.056 4.185 4.120 0.015 0.000 0.249 189 V C 0.387 176.368 176.094 -0.188 0.000 1.055 189 V CA 1.136 62.929 62.300 -0.846 0.000 1.065 189 V CB -0.125 30.917 31.823 -1.301 0.000 0.681 189 V HN 0.298 nan 8.190 nan 0.000 0.462 190 E N 0.154 120.286 120.200 -0.112 0.000 2.351 190 E HA 0.395 4.754 4.350 0.015 0.000 0.266 190 E C 1.044 177.694 176.600 0.084 0.000 1.031 190 E CA 0.599 57.000 56.400 0.002 0.000 0.911 190 E CB 0.450 30.155 29.700 0.008 0.000 0.986 190 E HN 0.565 nan 8.360 nan 0.000 0.446 191 G N 3.637 112.492 108.800 0.092 0.000 2.159 191 G HA2 -0.272 3.698 3.960 0.015 0.000 0.256 191 G HA3 -0.272 3.698 3.960 0.015 0.000 0.256 191 G C -0.144 174.847 174.900 0.152 0.000 0.977 191 G CA -0.305 44.844 45.100 0.082 0.000 0.652 191 G HN 0.658 nan 8.290 nan 0.000 0.531 192 W N 1.521 122.848 121.300 0.045 0.000 2.264 192 W HA 0.448 5.115 4.660 0.012 0.000 0.331 192 W C -0.434 176.147 176.519 0.104 0.000 1.364 192 W CA 0.616 58.033 57.345 0.120 0.000 1.253 192 W CB 0.544 30.155 29.460 0.253 0.000 1.215 192 W HN 0.144 nan 8.180 nan 0.000 0.561 193 E N 6.789 126.748 120.200 -0.402 0.000 2.220 193 E HA 0.281 4.640 4.350 0.015 0.000 0.256 193 E C -2.290 174.058 176.600 -0.421 0.000 0.881 193 E CA -1.889 54.358 56.400 -0.256 0.000 0.766 193 E CB 1.912 31.505 29.700 -0.180 0.000 1.187 193 E HN 0.120 nan 8.360 nan 0.000 0.419 194 P HA 0.042 nan 4.420 nan 0.000 0.269 194 P C -0.398 176.851 177.300 -0.084 0.000 1.209 194 P CA -0.018 63.064 63.100 -0.029 0.000 0.776 194 P CB 0.630 32.390 31.700 0.099 0.000 0.876 195 S N 0.744 116.399 115.700 -0.075 0.000 2.548 195 S HA 0.078 4.557 4.470 0.015 0.000 0.277 195 S C 1.377 175.944 174.600 -0.056 0.000 1.315 195 S CA -0.161 57.986 58.200 -0.088 0.000 1.050 195 S CB 0.136 63.264 63.200 -0.121 0.000 0.918 195 S HN 0.543 nan 8.310 nan 0.000 0.497 196 S N 1.988 117.657 115.700 -0.052 0.000 2.522 196 S HA -0.061 4.418 4.470 0.015 0.000 0.227 196 S C 1.022 175.614 174.600 -0.014 0.000 0.986 196 S CA 0.406 58.590 58.200 -0.027 0.000 0.929 196 S CB -0.237 62.949 63.200 -0.024 0.000 0.769 196 S HN 0.821 nan 8.310 nan 0.000 0.529 197 N N 0.522 119.213 118.700 -0.015 0.000 2.159 197 N HA 0.139 4.888 4.740 0.015 0.000 0.217 197 N C -0.628 174.946 175.510 0.106 0.000 1.223 197 N CA -0.261 52.821 53.050 0.053 0.000 0.896 197 N CB -0.115 38.414 38.487 0.071 0.000 1.064 197 N HN 0.274 nan 8.380 nan 0.000 0.518 198 N N 0.533 119.210 118.700 -0.039 0.000 2.533 198 N HA 0.390 5.139 4.740 0.015 0.000 0.289 198 N C -0.242 175.206 175.510 -0.104 0.000 1.103 198 N CA -0.272 52.677 53.050 -0.169 0.000 0.877 198 N CB 1.969 40.127 38.487 -0.550 0.000 1.419 198 N HN 0.111 nan 8.380 nan 0.000 0.517 199 A N 2.904 125.689 122.820 -0.058 0.000 2.209 199 A HA -0.005 4.324 4.320 0.015 0.000 0.212 199 A C 0.876 178.432 177.584 -0.046 0.000 1.158 199 A CA 0.811 52.824 52.037 -0.041 0.000 0.742 199 A CB -0.080 18.903 19.000 -0.028 0.000 0.790 199 A HN 0.676 nan 8.150 nan 0.000 0.472 200 N N -0.463 118.201 118.700 -0.061 0.000 2.171 200 N HA 0.055 4.805 4.740 0.015 0.000 0.212 200 N C 0.179 175.728 175.510 0.064 0.000 1.184 200 N CA 0.966 54.006 53.050 -0.017 0.000 0.888 200 N CB 0.824 39.277 38.487 -0.056 0.000 1.038 200 N HN 0.607 nan 8.380 nan 0.000 0.517 201 T N -2.945 111.633 114.554 0.039 0.000 2.838 201 T HA 0.859 5.219 4.350 0.015 0.000 0.292 201 T C 0.130 174.911 174.700 0.136 0.000 1.113 201 T CA -0.805 61.362 62.100 0.111 0.000 1.008 201 T CB 2.634 71.474 68.868 -0.048 0.000 1.259 201 T HN 0.025 nan 8.240 nan 0.000 0.520 202 G N -0.328 108.489 108.800 0.027 0.000 2.619 202 G HA2 0.584 4.553 3.960 0.015 0.000 0.305 202 G HA3 0.584 4.553 3.960 0.015 0.000 0.305 202 G C -2.058 172.301 174.900 -0.902 0.000 1.330 202 G CA -0.816 43.961 45.100 -0.539 0.000 0.789 202 G HN 0.749 nan 8.290 nan 0.000 0.487 203 I N 1.243 121.132 120.570 -1.135 0.000 2.447 203 I HA 0.524 4.703 4.170 0.015 0.000 0.287 203 I C 0.839 176.559 176.117 -0.662 0.000 1.023 203 I CA -0.494 60.411 61.300 -0.658 0.000 1.083 203 I CB 0.867 38.726 38.000 -0.236 0.000 1.245 203 I HN 0.709 nan 8.210 nan 0.000 0.434 204 G N 3.186 111.833 108.800 -0.256 0.000 2.531 204 G HA2 0.472 4.441 3.960 0.015 0.000 0.313 204 G HA3 0.472 4.441 3.960 0.015 0.000 0.313 204 G C 0.819 175.736 174.900 0.028 0.000 1.238 204 G CA -0.205 44.997 45.100 0.171 0.000 0.994 204 G HN 0.716 nan 8.290 nan 0.000 0.493 205 G N -1.891 106.930 108.800 0.034 0.000 2.744 205 G HA2 0.245 4.214 3.960 0.015 0.000 0.211 205 G HA3 0.245 4.214 3.960 0.015 0.000 0.211 205 G C 0.361 175.012 174.900 -0.414 0.000 1.143 205 G CA 0.350 45.350 45.100 -0.168 0.000 0.788 205 G HN 0.573 nan 8.290 nan 0.000 0.534 206 H N -2.117 116.953 119.070 -0.001 0.000 2.821 206 H HA 0.611 5.172 4.556 0.008 0.000 0.373 206 H C 0.282 175.584 175.328 -0.043 0.000 1.165 206 H CA -0.007 56.026 56.048 -0.025 0.000 1.154 206 H CB 2.093 31.835 29.762 -0.034 0.000 1.765 206 H HN 0.172 nan 8.280 nan 0.000 0.549 207 G N -0.528 108.312 108.800 0.067 0.000 2.714 207 G HA2 0.462 4.432 3.960 0.015 0.000 0.292 207 G HA3 0.462 4.432 3.960 0.015 0.000 0.292 207 G C -1.162 173.730 174.900 -0.014 0.000 1.308 207 G CA -0.746 44.341 45.100 -0.020 0.000 0.964 207 G HN 0.480 nan 8.290 nan 0.000 0.484 208 S N -0.956 114.712 115.700 -0.053 0.000 2.733 208 S HA 0.482 4.961 4.470 0.015 0.000 0.307 208 S C -0.282 174.262 174.600 -0.093 0.000 1.127 208 S CA -0.671 57.493 58.200 -0.060 0.000 1.097 208 S CB -0.407 62.760 63.200 -0.055 0.000 1.003 208 S HN 0.732 nan 8.310 nan 0.000 0.477 209 c N 3.777 122.340 118.600 -0.063 0.000 2.364 209 c HA 0.958 5.537 4.570 0.015 0.000 0.356 209 c C 0.448 174.501 174.090 -0.061 0.000 1.201 209 c CA -0.753 55.539 56.329 -0.062 0.000 2.227 209 c CB -0.640 41.855 42.510 -0.024 0.000 2.387 209 c HN 1.069 nan 8.230 nan 0.000 0.546 210 c N -0.134 118.432 118.600 -0.057 0.000 3.068 210 c HA 0.539 5.119 4.570 0.015 0.000 0.344 210 c C -0.423 173.675 174.090 0.013 0.000 1.223 210 c CA -0.693 55.617 56.329 -0.031 0.000 1.153 210 c CB -0.075 42.398 42.510 -0.061 0.000 1.396 210 c HN 0.850 nan 8.230 nan 0.000 0.485 211 S N 1.263 116.999 115.700 0.060 0.000 2.563 211 S HA 0.388 4.867 4.470 0.015 0.000 0.284 211 S C -0.215 174.511 174.600 0.210 0.000 1.331 211 S CA 0.332 58.634 58.200 0.170 0.000 1.047 211 S CB 0.293 63.571 63.200 0.130 0.000 0.859 211 S HN 0.873 nan 8.310 nan 0.000 0.514 212 E N 1.195 121.613 120.200 0.365 0.000 2.290 212 E HA 0.430 4.789 4.350 0.015 0.000 0.274 212 E C -1.514 175.403 176.600 0.527 0.000 0.889 212 E CA -0.710 55.902 56.400 0.354 0.000 0.760 212 E CB 1.012 30.799 29.700 0.145 0.000 1.206 212 E HN 0.427 nan 8.360 nan 0.000 0.419 213 M N 4.395 124.321 119.600 0.544 0.000 2.060 213 M HA 0.363 4.852 4.480 0.015 0.000 0.342 213 M C -1.664 174.929 176.300 0.488 0.000 1.031 213 M CA -0.271 55.371 55.300 0.571 0.000 0.981 213 M CB 0.086 33.058 32.600 0.621 0.000 1.376 213 M HN 0.352 nan 8.290 nan 0.000 0.397 214 N N 5.340 124.282 118.700 0.402 0.000 2.605 214 N HA 0.217 4.966 4.740 0.015 0.000 0.258 214 N C 0.927 176.657 175.510 0.367 0.000 1.156 214 N CA -0.094 53.165 53.050 0.349 0.000 1.008 214 N CB 0.366 39.012 38.487 0.265 0.000 1.354 214 N HN 0.709 nan 8.380 nan 0.000 0.509 215 I N 0.072 120.898 120.570 0.426 0.000 2.252 215 I HA -0.115 4.064 4.170 0.015 0.000 0.245 215 I C 0.433 176.894 176.117 0.573 0.000 1.102 215 I CA 0.910 62.487 61.300 0.462 0.000 1.385 215 I CB 0.170 38.444 38.000 0.456 0.000 1.064 215 I HN 0.569 nan 8.210 nan 0.000 0.414 216 W N 2.108 123.580 121.300 0.285 0.000 3.036 216 W HA 0.377 5.046 4.660 0.014 0.000 0.337 216 W C -1.440 175.254 176.519 0.292 0.000 1.055 216 W CA -0.494 57.045 57.345 0.323 0.000 1.248 216 W CB 1.556 31.303 29.460 0.478 0.000 1.335 216 W HN -0.092 nan 8.180 nan 0.000 0.446 217 E N 4.161 124.280 120.200 -0.136 0.000 2.255 217 E HA 0.654 5.013 4.350 0.015 0.000 0.256 217 E C -0.698 175.596 176.600 -0.512 0.000 0.887 217 E CA -0.295 56.028 56.400 -0.128 0.000 0.782 217 E CB 1.942 31.711 29.700 0.115 0.000 1.214 217 E HN 0.445 nan 8.360 nan 0.000 0.417 218 A N 3.234 125.736 122.820 -0.529 0.000 2.566 218 A HA 0.657 4.987 4.320 0.015 0.000 0.290 218 A C -1.447 175.993 177.584 -0.239 0.000 1.071 218 A CA -0.921 50.793 52.037 -0.539 0.000 0.658 218 A CB 1.417 19.796 19.000 -1.034 0.000 1.285 218 A HN 0.650 nan 8.150 nan 0.000 0.427 219 N N -1.516 117.085 118.700 -0.164 0.000 3.387 219 N HA 0.462 5.211 4.740 0.015 0.000 0.322 219 N C 0.533 176.031 175.510 -0.020 0.000 1.588 219 N CA 0.094 53.079 53.050 -0.108 0.000 0.778 219 N CB 0.361 38.720 38.487 -0.214 0.000 1.883 219 N HN 0.765 nan 8.380 nan 0.000 0.628 220 S N -1.301 114.335 115.700 -0.107 0.000 2.555 220 S HA 0.092 4.571 4.470 0.015 0.000 0.230 220 S C 1.011 175.450 174.600 -0.269 0.000 0.978 220 S CA 0.232 58.316 58.200 -0.193 0.000 0.934 220 S CB -0.509 62.572 63.200 -0.199 0.000 0.766 220 S HN 0.486 nan 8.310 nan 0.000 0.533 221 I N 0.424 120.894 120.570 -0.167 0.000 2.947 221 I HA 0.278 4.457 4.170 0.015 0.000 0.263 221 I C 0.657 176.749 176.117 -0.042 0.000 1.130 221 I CA 0.411 61.602 61.300 -0.182 0.000 1.448 221 I CB -0.904 36.964 38.000 -0.219 0.000 1.222 221 I HN 0.219 nan 8.210 nan 0.000 0.453 222 S N 0.206 115.885 115.700 -0.034 0.000 2.627 222 S HA 0.582 5.062 4.470 0.015 0.000 0.283 222 S C -0.956 173.467 174.600 -0.295 0.000 1.127 222 S CA -0.643 57.492 58.200 -0.108 0.000 0.863 222 S CB 2.931 65.974 63.200 -0.260 0.000 1.121 222 S HN 0.328 nan 8.310 nan 0.000 0.479 223 E N -0.262 119.652 120.200 -0.477 0.000 2.366 223 E HA 0.834 5.193 4.350 0.015 0.000 0.278 223 E C -1.244 175.165 176.600 -0.319 0.000 0.923 223 E CA -1.134 54.867 56.400 -0.664 0.000 0.761 223 E CB 1.584 30.569 29.700 -1.193 0.000 1.231 223 E HN 0.701 nan 8.360 nan 0.000 0.443 224 A N 1.729 124.412 122.820 -0.227 0.000 2.515 224 A HA 0.720 5.049 4.320 0.015 0.000 0.298 224 A C -1.897 175.752 177.584 0.109 0.000 1.059 224 A CA -0.879 51.172 52.037 0.024 0.000 0.698 224 A CB 1.550 20.603 19.000 0.089 0.000 1.289 224 A HN 0.652 nan 8.150 nan 0.000 0.404 225 L N 1.331 122.669 121.223 0.191 0.000 2.325 225 L HA 0.851 5.200 4.340 0.015 0.000 0.281 225 L C -0.816 176.151 176.870 0.162 0.000 1.004 225 L CA 0.384 55.343 54.840 0.199 0.000 0.823 225 L CB 1.892 44.044 42.059 0.154 0.000 1.236 225 L HN 0.647 nan 8.230 nan 0.000 0.415 226 T N 6.076 120.715 114.554 0.142 0.000 3.143 226 T HA 0.462 4.821 4.350 0.015 0.000 0.312 226 T C -2.975 171.689 174.700 -0.061 0.000 0.986 226 T CA -0.741 61.365 62.100 0.010 0.000 1.024 226 T CB 1.759 70.629 68.868 0.003 0.000 1.030 226 T HN 0.416 nan 8.240 nan 0.000 0.448 227 P HA 0.374 nan 4.420 nan 0.000 0.290 227 P C -1.104 175.940 177.300 -0.427 0.000 1.276 227 P CA -0.544 62.266 63.100 -0.483 0.000 0.808 227 P CB 0.881 32.139 31.700 -0.736 0.000 0.966 228 H N 3.550 122.484 119.070 -0.226 0.000 2.860 228 H HA 0.310 4.874 4.556 0.014 0.000 0.312 228 H C -2.236 173.200 175.328 0.180 0.000 0.995 228 H CA -1.715 54.368 56.048 0.059 0.000 1.311 228 H CB 2.258 32.076 29.762 0.094 0.000 1.478 228 H HN 0.355 nan 8.280 nan 0.000 0.508 229 P HA 0.274 nan 4.420 nan 0.000 0.281 229 P C -0.394 177.012 177.300 0.177 0.000 1.264 229 P CA -0.406 62.873 63.100 0.299 0.000 0.824 229 P CB 1.569 33.325 31.700 0.095 0.000 1.092 230 c N 0.062 118.744 118.600 0.137 0.000 2.797 230 c HA 0.327 4.907 4.570 0.015 0.000 0.306 230 c C 2.054 176.172 174.090 0.046 0.000 1.207 230 c CA 0.019 56.396 56.329 0.080 0.000 1.507 230 c CB 1.299 43.852 42.510 0.072 0.000 2.028 230 c HN 0.728 nan 8.230 nan 0.000 0.475 231 T N -1.420 113.152 114.554 0.030 0.000 2.881 231 T HA -0.058 4.301 4.350 0.015 0.000 0.270 231 T C 0.620 175.328 174.700 0.014 0.000 1.068 231 T CA 1.408 63.517 62.100 0.016 0.000 1.131 231 T CB -0.323 68.553 68.868 0.014 0.000 0.871 231 T HN 0.684 nan 8.240 nan 0.000 0.479 232 T N 1.860 116.424 114.554 0.017 0.000 2.809 232 T HA 0.502 4.862 4.350 0.015 0.000 0.296 232 T C 1.246 175.953 174.700 0.011 0.000 1.015 232 T CA -0.628 61.479 62.100 0.011 0.000 0.954 232 T CB 1.810 70.686 68.868 0.012 0.000 0.950 232 T HN -0.030 nan 8.240 nan 0.000 0.450 233 V N 3.116 123.031 119.914 0.001 0.000 2.233 233 V HA -0.047 4.082 4.120 0.015 0.000 0.247 233 V C 1.951 178.039 176.094 -0.010 0.000 1.050 233 V CA 2.060 64.355 62.300 -0.008 0.000 1.010 233 V CB -0.948 30.855 31.823 -0.033 0.000 0.637 233 V HN 0.921 nan 8.190 nan 0.000 0.444 234 G N -1.250 107.542 108.800 -0.013 0.000 2.563 234 G HA2 0.275 4.244 3.960 0.015 0.000 0.283 234 G HA3 0.275 4.244 3.960 0.015 0.000 0.283 234 G C -0.300 174.597 174.900 -0.006 0.000 1.309 234 G CA -0.281 44.811 45.100 -0.013 0.000 1.022 234 G HN 0.234 nan 8.290 nan 0.000 0.501 235 Q N 0.093 119.891 119.800 -0.004 0.000 2.286 235 Q HA 0.067 4.416 4.340 0.015 0.000 0.290 235 Q C -0.478 175.542 176.000 0.033 0.000 1.049 235 Q CA 0.866 56.671 55.803 0.004 0.000 0.923 235 Q CB 0.479 29.230 28.738 0.023 0.000 1.183 235 Q HN 0.639 nan 8.270 nan 0.000 0.383 236 E N 4.311 124.522 120.200 0.018 0.000 2.321 236 E HA 0.285 4.644 4.350 0.015 0.000 0.281 236 E C -1.209 175.397 176.600 0.010 0.000 0.910 236 E CA -0.532 55.886 56.400 0.030 0.000 0.770 236 E CB 1.383 31.098 29.700 0.025 0.000 1.225 236 E HN 0.738 nan 8.360 nan 0.000 0.417 237 I N 4.032 124.607 120.570 0.008 0.000 2.696 237 I HA 0.211 4.390 4.170 0.015 0.000 0.284 237 I C -0.075 176.066 176.117 0.040 0.000 1.129 237 I CA -0.165 61.135 61.300 -0.000 0.000 1.410 237 I CB 0.176 38.145 38.000 -0.053 0.000 1.399 237 I HN 0.739 nan 8.210 nan 0.000 0.579 238 c N 4.421 123.062 118.600 0.068 0.000 2.848 238 c HA 0.702 5.281 4.570 0.015 0.000 0.317 238 c C -0.454 173.707 174.090 0.118 0.000 1.260 238 c CA -0.852 55.519 56.329 0.069 0.000 1.656 238 c CB 1.255 43.779 42.510 0.023 0.000 2.174 238 c HN 0.872 nan 8.230 nan 0.000 0.479 239 E N 0.429 120.655 120.200 0.044 0.000 2.199 239 E HA 0.511 4.870 4.350 0.015 0.000 0.265 239 E C 0.754 177.281 176.600 -0.122 0.000 0.882 239 E CA 0.525 56.874 56.400 -0.085 0.000 0.759 239 E CB 1.498 31.186 29.700 -0.019 0.000 1.148 239 E HN 1.668 nan 8.360 nan 0.000 0.412 240 G N 4.623 113.305 108.800 -0.197 0.000 2.594 240 G HA2 -0.359 3.611 3.960 0.015 0.000 0.297 240 G HA3 -0.359 3.611 3.960 0.015 0.000 0.297 240 G C 0.498 175.357 174.900 -0.069 0.000 1.273 240 G CA 0.400 45.425 45.100 -0.125 0.000 0.974 240 G HN 0.742 nan 8.290 nan 0.000 0.552 241 D N 1.468 121.839 120.400 -0.048 0.000 2.378 241 D HA 0.059 4.708 4.640 0.015 0.000 0.222 241 D C 2.300 178.585 176.300 -0.024 0.000 0.980 241 D CA 1.303 55.284 54.000 -0.032 0.000 0.907 241 D CB -0.709 40.076 40.800 -0.025 0.000 0.899 241 D HN 0.657 nan 8.370 nan 0.000 0.527 242 G N -0.224 108.562 108.800 -0.024 0.000 2.744 242 G HA2 -0.147 3.822 3.960 0.015 0.000 0.211 242 G HA3 -0.147 3.822 3.960 0.015 0.000 0.211 242 G C 1.695 176.590 174.900 -0.007 0.000 1.143 242 G CA 0.078 45.172 45.100 -0.010 0.000 0.788 242 G HN 0.296 nan 8.290 nan 0.000 0.534 243 c N -0.497 118.094 118.600 -0.016 0.000 2.475 243 c HA 0.455 5.034 4.570 0.015 0.000 0.279 243 c C 2.110 176.192 174.090 -0.013 0.000 1.322 243 c CA 0.635 56.957 56.329 -0.013 0.000 1.734 243 c CB -0.991 41.507 42.510 -0.020 0.000 2.005 243 c HN 0.843 nan 8.230 nan 0.000 0.495 244 G N -0.397 108.388 108.800 -0.025 0.000 2.598 244 G HA2 0.336 4.305 3.960 0.015 0.000 0.244 244 G HA3 0.336 4.305 3.960 0.015 0.000 0.244 244 G C 0.297 175.160 174.900 -0.062 0.000 1.302 244 G CA -0.262 44.806 45.100 -0.054 0.000 0.903 244 G HN 1.952 nan 8.290 nan 0.000 0.575 245 G N -3.451 105.282 108.800 -0.112 0.000 2.741 245 G HA2 0.161 4.131 3.960 0.015 0.000 0.222 245 G HA3 0.161 4.131 3.960 0.015 0.000 0.222 245 G C 1.005 175.794 174.900 -0.185 0.000 1.364 245 G CA 0.984 46.016 45.100 -0.114 0.000 0.866 245 G HN 2.067 nan 8.290 nan 0.000 0.555 246 T N 0.029 114.409 114.554 -0.290 0.000 2.777 246 T HA -0.073 4.286 4.350 0.015 0.000 0.266 246 T C 2.053 176.415 174.700 -0.565 0.000 1.040 246 T CA 2.662 64.444 62.100 -0.530 0.000 1.141 246 T CB -0.279 68.048 68.868 -0.903 0.000 0.868 246 T HN 0.485 nan 8.240 nan 0.000 0.444 247 Y N 1.860 121.968 120.300 -0.321 0.000 2.421 247 Y HA 0.150 4.709 4.550 0.015 0.000 0.292 247 Y C 1.743 177.576 175.900 -0.112 0.000 1.136 247 Y CA -0.099 57.868 58.100 -0.221 0.000 1.255 247 Y CB -0.383 37.964 38.460 -0.189 0.000 0.991 247 Y HN 0.069 nan 8.280 nan 0.000 0.552 248 S N -0.246 115.463 115.700 0.014 0.000 2.758 248 S HA 0.115 4.594 4.470 0.015 0.000 0.292 248 S C 0.353 174.931 174.600 -0.037 0.000 1.131 248 S CA -0.757 57.437 58.200 -0.010 0.000 0.997 248 S CB 1.095 64.283 63.200 -0.021 0.000 1.111 248 S HN 0.103 nan 8.310 nan 0.000 0.552 249 D N 1.419 121.801 120.400 -0.030 0.000 2.121 249 D HA -0.014 4.636 4.640 0.015 0.000 0.209 249 D C 0.624 176.894 176.300 -0.049 0.000 0.981 249 D CA 0.986 54.968 54.000 -0.030 0.000 0.875 249 D CB -0.469 40.321 40.800 -0.016 0.000 1.016 249 D HN 0.376 nan 8.370 nan 0.000 0.452 250 N N 1.058 119.733 118.700 -0.042 0.000 2.416 250 N HA -0.030 4.719 4.740 0.015 0.000 0.265 250 N C 0.784 176.224 175.510 -0.117 0.000 1.195 250 N CA 0.138 53.159 53.050 -0.049 0.000 0.943 250 N CB 0.671 39.153 38.487 -0.008 0.000 1.115 250 N HN 0.011 nan 8.380 nan 0.000 0.481 251 R N 3.244 123.596 120.500 -0.247 0.000 2.115 251 R HA -0.086 4.263 4.340 0.015 0.000 0.230 251 R C 0.215 176.190 176.300 -0.541 0.000 1.111 251 R CA 1.398 57.212 56.100 -0.477 0.000 0.976 251 R CB 0.051 29.890 30.300 -0.768 0.000 0.870 251 R HN 0.617 nan 8.270 nan 0.000 0.445 252 Y N -1.464 118.843 120.300 0.011 0.000 2.524 252 Y HA 0.344 4.901 4.550 0.011 0.000 0.266 252 Y C 1.651 177.559 175.900 0.013 0.000 1.180 252 Y CA -0.023 58.087 58.100 0.016 0.000 1.244 252 Y CB 0.654 39.126 38.460 0.020 0.000 1.125 252 Y HN 0.120 nan 8.280 nan 0.000 0.524 253 G N -0.216 108.630 108.800 0.077 0.000 2.813 253 G HA2 0.162 4.132 3.960 0.015 0.000 0.209 253 G HA3 0.162 4.132 3.960 0.015 0.000 0.209 253 G C 1.024 175.950 174.900 0.043 0.000 1.150 253 G CA 0.448 45.583 45.100 0.058 0.000 0.785 253 G HN 0.453 nan 8.290 nan 0.000 0.535 254 G N -0.334 108.488 108.800 0.038 0.000 2.510 254 G HA2 0.360 4.329 3.960 0.015 0.000 0.280 254 G HA3 0.360 4.329 3.960 0.015 0.000 0.280 254 G C 1.181 176.107 174.900 0.043 0.000 1.386 254 G CA 0.664 45.782 45.100 0.030 0.000 1.047 254 G HN 0.206 nan 8.290 nan 0.000 0.527 255 T N -3.909 110.666 114.554 0.034 0.000 3.065 255 T HA 0.138 4.498 4.350 0.015 0.000 0.252 255 T C 0.703 175.430 174.700 0.045 0.000 1.099 255 T CA -0.042 62.079 62.100 0.035 0.000 1.063 255 T CB -0.405 68.478 68.868 0.026 0.000 0.948 255 T HN 0.291 nan 8.240 nan 0.000 0.506 256 c N 2.018 120.649 118.600 0.052 0.000 2.470 256 c HA 0.675 5.255 4.570 0.015 0.000 0.341 256 c C -0.092 174.064 174.090 0.110 0.000 1.190 256 c CA -1.028 55.345 56.329 0.072 0.000 1.904 256 c CB 1.367 43.907 42.510 0.049 0.000 2.354 256 c HN 0.562 nan 8.230 nan 0.000 0.509 257 D N 1.937 122.431 120.400 0.157 0.000 2.396 257 D HA 0.274 4.924 4.640 0.015 0.000 0.225 257 D C -1.240 175.236 176.300 0.294 0.000 1.121 257 D CA -1.786 52.350 54.000 0.228 0.000 0.853 257 D CB 1.021 41.960 40.800 0.230 0.000 1.043 257 D HN 0.248 nan 8.370 nan 0.000 0.500 258 P HA -0.034 nan 4.420 nan 0.000 0.229 258 P C 0.174 177.607 177.300 0.222 0.000 1.160 258 P CA 0.589 63.758 63.100 0.115 0.000 0.777 258 P CB 0.756 32.439 31.700 -0.028 0.000 0.814 259 D N -0.097 120.476 120.400 0.287 0.000 2.214 259 D HA 0.157 4.806 4.640 0.015 0.000 0.217 259 D C 1.390 177.726 176.300 0.059 0.000 0.973 259 D CA 1.453 55.575 54.000 0.204 0.000 0.880 259 D CB -0.604 40.322 40.800 0.210 0.000 1.031 259 D HN 0.174 nan 8.370 nan 0.000 0.468 260 G N -0.076 108.717 108.800 -0.012 0.000 2.795 260 G HA2 -0.230 3.740 3.960 0.015 0.000 0.664 260 G HA3 -0.230 3.740 3.960 0.015 0.000 0.664 260 G C -0.237 174.459 174.900 -0.340 0.000 1.381 260 G CA -0.384 44.510 45.100 -0.344 0.000 0.853 260 G HN 0.497 nan 8.290 nan 0.000 0.545 261 c N 2.733 120.937 118.600 -0.661 0.000 2.125 261 c HA 0.580 5.160 4.570 0.015 0.000 0.355 261 c C 0.609 174.555 174.090 -0.241 0.000 1.047 261 c CA -0.436 55.462 56.329 -0.718 0.000 1.501 261 c CB -1.956 39.694 42.510 -1.432 0.000 1.783 261 c HN 0.827 nan 8.230 nan 0.000 0.455 262 D N 3.212 123.576 120.400 -0.061 0.000 2.313 262 D HA 0.131 4.780 4.640 0.015 0.000 0.247 262 D C -0.583 175.875 176.300 0.264 0.000 1.094 262 D CA -0.263 53.798 54.000 0.101 0.000 0.925 262 D CB 1.069 41.942 40.800 0.122 0.000 1.188 262 D HN 0.704 nan 8.370 nan 0.000 0.430 263 W N 2.687 124.024 121.300 0.061 0.000 2.543 263 W HA 0.248 4.916 4.660 0.014 0.000 0.318 263 W C -1.560 174.989 176.519 0.051 0.000 1.002 263 W CA -0.780 56.577 57.345 0.021 0.000 1.302 263 W CB 0.933 30.297 29.460 -0.160 0.000 1.299 263 W HN 0.384 nan 8.180 nan 0.000 0.424 264 N N 7.424 126.248 118.700 0.206 0.000 2.483 264 N HA 0.331 5.080 4.740 0.015 0.000 0.267 264 N C -1.938 173.688 175.510 0.193 0.000 0.998 264 N CA -2.040 51.129 53.050 0.198 0.000 0.918 264 N CB 2.462 41.021 38.487 0.119 0.000 1.215 264 N HN 0.003 nan 8.380 nan 0.000 0.500 265 P HA -0.165 nan 4.420 nan 0.000 0.216 265 P C 0.889 178.323 177.300 0.224 0.000 1.154 265 P CA 1.232 64.497 63.100 0.276 0.000 0.865 265 P CB 0.056 31.965 31.700 0.348 0.000 0.789 266 Y N 0.327 120.707 120.300 0.132 0.000 2.163 266 Y HA -0.156 4.403 4.550 0.015 0.000 0.288 266 Y C 2.695 178.633 175.900 0.063 0.000 1.136 266 Y CA 1.543 59.707 58.100 0.108 0.000 1.147 266 Y CB -0.538 37.974 38.460 0.088 0.000 0.987 266 Y HN -0.271 nan 8.280 nan 0.000 0.509 267 R N 0.015 120.697 120.500 0.303 0.000 2.120 267 R HA -0.139 4.210 4.340 0.015 0.000 0.234 267 R C 1.789 178.180 176.300 0.152 0.000 1.123 267 R CA 1.598 57.807 56.100 0.182 0.000 0.975 267 R CB -0.407 29.960 30.300 0.111 0.000 0.866 267 R HN 0.431 nan 8.270 nan 0.000 0.446 268 L N -1.101 120.187 121.223 0.109 0.000 2.554 268 L HA 0.157 4.506 4.340 0.015 0.000 0.226 268 L C 1.339 178.239 176.870 0.050 0.000 1.137 268 L CA 0.701 55.581 54.840 0.067 0.000 0.863 268 L CB 0.473 42.452 42.059 -0.134 0.000 0.985 268 L HN 0.645 nan 8.230 nan 0.000 0.451 269 G N -0.709 108.104 108.800 0.022 0.000 2.380 269 G HA2 -0.236 3.734 3.960 0.015 0.000 0.197 269 G HA3 -0.236 3.734 3.960 0.015 0.000 0.197 269 G C 0.222 175.079 174.900 -0.071 0.000 1.001 269 G CA -0.451 44.634 45.100 -0.025 0.000 0.668 269 G HN 0.222 nan 8.290 nan 0.000 0.483 270 N N 2.114 120.793 118.700 -0.035 0.000 2.602 270 N HA 0.348 5.097 4.740 0.015 0.000 0.238 270 N C 1.513 176.993 175.510 -0.051 0.000 1.084 270 N CA 0.763 53.806 53.050 -0.011 0.000 0.952 270 N CB 0.923 39.441 38.487 0.052 0.000 1.244 270 N HN 0.407 nan 8.380 nan 0.000 0.512 271 T N -1.246 113.181 114.554 -0.212 0.000 3.129 271 T HA 0.108 4.467 4.350 0.015 0.000 0.251 271 T C 0.846 175.572 174.700 0.044 0.000 1.117 271 T CA 0.118 61.989 62.100 -0.381 0.000 1.034 271 T CB 0.047 68.543 68.868 -0.621 0.000 0.968 271 T HN 0.182 nan 8.240 nan 0.000 0.526 272 S N -0.223 115.530 115.700 0.088 0.000 2.629 272 S HA 0.341 4.821 4.470 0.015 0.000 0.236 272 S C 0.585 175.352 174.600 0.279 0.000 1.010 272 S CA -0.723 57.510 58.200 0.054 0.000 0.981 272 S CB -0.203 62.946 63.200 -0.084 0.000 0.919 272 S HN 0.499 nan 8.310 nan 0.000 0.514 273 F N 1.579 121.650 119.950 0.202 0.000 2.179 273 F HA 0.305 4.841 4.527 0.015 0.000 0.292 273 F C 0.289 176.207 175.800 0.196 0.000 1.089 273 F CA 0.339 58.421 58.000 0.137 0.000 1.295 273 F CB 0.159 39.206 39.000 0.079 0.000 1.041 273 F HN 0.216 nan 8.300 nan 0.000 0.487 274 Y N 0.739 121.013 120.300 -0.042 0.000 2.326 274 Y HA 0.577 5.137 4.550 0.016 0.000 0.329 274 Y C -0.309 175.274 175.900 -0.527 0.000 0.973 274 Y CA -0.355 57.535 58.100 -0.350 0.000 1.162 274 Y CB 1.070 39.390 38.460 -0.234 0.000 1.147 274 Y HN 0.206 nan 8.280 nan 0.000 0.456 275 G N 5.334 113.369 108.800 -1.274 0.000 2.451 275 G HA2 0.303 4.272 3.960 0.015 0.000 0.292 275 G HA3 0.303 4.272 3.960 0.015 0.000 0.292 275 G C -3.515 170.591 174.900 -1.324 0.000 1.427 275 G CA -1.352 42.597 45.100 -1.920 0.000 0.792 275 G HN 0.277 nan 8.290 nan 0.000 0.498 276 P HA 0.503 nan 4.420 nan 0.000 0.280 276 P C 0.433 177.702 177.300 -0.052 0.000 1.300 276 P CA 0.850 63.746 63.100 -0.339 0.000 0.785 276 P CB 0.908 32.466 31.700 -0.237 0.000 0.874 277 G N 2.719 111.517 108.800 -0.003 0.000 2.392 277 G HA2 -0.052 3.918 3.960 0.015 0.000 0.677 277 G HA3 -0.052 3.918 3.960 0.015 0.000 0.677 277 G C 0.564 175.537 174.900 0.120 0.000 1.334 277 G CA -0.040 45.115 45.100 0.092 0.000 0.961 277 G HN 0.346 nan 8.290 nan 0.000 0.616 278 S N -1.139 114.597 115.700 0.060 0.000 2.555 278 S HA 0.075 4.554 4.470 0.015 0.000 0.230 278 S C 2.109 176.714 174.600 0.008 0.000 0.978 278 S CA 1.539 59.758 58.200 0.031 0.000 0.934 278 S CB -0.066 63.141 63.200 0.011 0.000 0.766 278 S HN 2.021 nan 8.310 nan 0.000 0.533 279 S N -0.086 115.606 115.700 -0.013 0.000 2.593 279 S HA 0.351 4.830 4.470 0.015 0.000 0.217 279 S C -0.096 174.299 174.600 -0.341 0.000 0.966 279 S CA -0.683 57.411 58.200 -0.176 0.000 0.914 279 S CB -0.605 62.442 63.200 -0.254 0.000 0.776 279 S HN 0.394 nan 8.310 nan 0.000 0.523 280 F N 0.895 120.788 119.950 -0.094 0.000 2.522 280 F HA 0.456 4.993 4.527 0.016 0.000 0.324 280 F C 1.735 177.414 175.800 -0.202 0.000 1.077 280 F CA -0.939 56.980 58.000 -0.136 0.000 0.944 280 F CB 1.334 40.226 39.000 -0.180 0.000 1.175 280 F HN -0.137 nan 8.300 nan 0.000 0.468 281 T N 1.457 115.966 114.554 -0.075 0.000 2.652 281 T HA -0.072 4.287 4.350 0.015 0.000 0.267 281 T C 0.703 175.086 174.700 -0.528 0.000 1.039 281 T CA 1.169 63.074 62.100 -0.326 0.000 1.153 281 T CB -0.171 68.478 68.868 -0.366 0.000 0.863 281 T HN 0.211 nan 8.240 nan 0.000 0.428 282 L N 2.284 123.141 121.223 -0.610 0.000 2.276 282 L HA 0.365 4.714 4.340 0.015 0.000 0.286 282 L C -0.501 176.144 176.870 -0.375 0.000 1.024 282 L CA -0.811 53.712 54.840 -0.528 0.000 0.826 282 L CB 1.187 42.835 42.059 -0.685 0.000 1.211 282 L HN 0.045 nan 8.230 nan 0.000 0.422 283 D N 2.124 122.384 120.400 -0.234 0.000 2.352 283 D HA 0.028 4.677 4.640 0.015 0.000 0.245 283 D C 1.334 177.479 176.300 -0.258 0.000 1.224 283 D CA -0.209 53.672 54.000 -0.199 0.000 0.879 283 D CB 1.372 42.119 40.800 -0.088 0.000 1.057 283 D HN 0.606 nan 8.370 nan 0.000 0.491 284 T N -0.436 113.873 114.554 -0.408 0.000 3.163 284 T HA -0.133 4.226 4.350 0.015 0.000 0.260 284 T C 1.521 176.091 174.700 -0.216 0.000 1.156 284 T CA 1.082 62.951 62.100 -0.385 0.000 1.072 284 T CB -0.412 68.093 68.868 -0.605 0.000 0.937 284 T HN 0.381 nan 8.240 nan 0.000 0.528 285 T N -1.790 112.664 114.554 -0.166 0.000 3.100 285 T HA 0.284 4.644 4.350 0.015 0.000 0.253 285 T C 0.477 175.134 174.700 -0.071 0.000 1.118 285 T CA -0.210 61.828 62.100 -0.104 0.000 1.058 285 T CB -0.109 68.711 68.868 -0.079 0.000 0.953 285 T HN 0.390 nan 8.240 nan 0.000 0.515 286 K N 0.775 121.130 120.400 -0.074 0.000 2.340 286 K HA 0.506 4.835 4.320 0.015 0.000 0.244 286 K C -0.573 176.006 176.600 -0.035 0.000 0.973 286 K CA -0.992 55.270 56.287 -0.042 0.000 0.828 286 K CB 2.181 34.663 32.500 -0.030 0.000 1.226 286 K HN 0.024 nan 8.250 nan 0.000 0.437 287 K N 2.354 122.746 120.400 -0.015 0.000 2.380 287 K HA 0.213 4.542 4.320 0.015 0.000 0.267 287 K C -0.721 175.879 176.600 0.000 0.000 0.990 287 K CA -0.137 56.147 56.287 -0.006 0.000 0.946 287 K CB 0.282 32.783 32.500 0.002 0.000 0.937 287 K HN 0.549 nan 8.250 nan 0.000 0.491 288 L N -0.836 120.383 121.223 -0.006 0.000 2.409 288 L HA 0.582 4.932 4.340 0.015 0.000 0.255 288 L C -1.021 175.802 176.870 -0.078 0.000 1.027 288 L CA -1.014 53.828 54.840 0.004 0.000 0.834 288 L CB 2.236 44.327 42.059 0.052 0.000 1.426 288 L HN 0.403 nan 8.230 nan 0.000 0.411 289 T N 1.112 115.630 114.554 -0.060 0.000 2.794 289 T HA 0.661 5.021 4.350 0.015 0.000 0.280 289 T C -0.535 174.002 174.700 -0.271 0.000 0.987 289 T CA -0.431 61.557 62.100 -0.186 0.000 0.993 289 T CB 1.756 70.576 68.868 -0.079 0.000 0.939 289 T HN 0.448 nan 8.240 nan 0.000 0.449 290 V N 4.005 123.538 119.914 -0.635 0.000 2.444 290 V HA 0.489 4.618 4.120 0.015 0.000 0.294 290 V C -0.321 175.410 176.094 -0.604 0.000 1.022 290 V CA -0.777 61.103 62.300 -0.699 0.000 0.850 290 V CB 1.647 32.845 31.823 -1.042 0.000 0.992 290 V HN 0.698 nan 8.190 nan 0.000 0.426 291 V N 3.868 123.406 119.914 -0.628 0.000 2.448 291 V HA 0.609 4.738 4.120 0.015 0.000 0.295 291 V C 0.082 175.896 176.094 -0.467 0.000 1.025 291 V CA -0.250 61.694 62.300 -0.592 0.000 0.859 291 V CB 2.104 33.251 31.823 -1.126 0.000 0.988 291 V HN 0.934 nan 8.190 nan 0.000 0.431 292 T N 5.060 119.509 114.554 -0.175 0.000 2.841 292 T HA 0.518 4.877 4.350 0.015 0.000 0.285 292 T C -0.671 173.915 174.700 -0.190 0.000 0.991 292 T CA -0.604 61.386 62.100 -0.185 0.000 0.966 292 T CB 1.407 70.265 68.868 -0.017 0.000 0.962 292 T HN 0.681 nan 8.240 nan 0.000 0.438 293 Q N 1.947 121.549 119.800 -0.330 0.000 2.316 293 Q HA 0.501 4.850 4.340 0.015 0.000 0.264 293 Q C -1.210 174.555 176.000 -0.391 0.000 0.987 293 Q CA -0.660 55.021 55.803 -0.204 0.000 0.852 293 Q CB 1.722 30.417 28.738 -0.072 0.000 1.287 293 Q HN 0.583 nan 8.270 nan 0.000 0.448 294 F N 2.169 122.154 119.950 0.058 0.000 2.291 294 F HA 0.173 4.710 4.527 0.016 0.000 0.368 294 F C 0.587 176.420 175.800 0.055 0.000 1.085 294 F CA -0.940 57.102 58.000 0.069 0.000 1.165 294 F CB 0.556 39.601 39.000 0.075 0.000 1.429 294 F HN 0.453 nan 8.300 nan 0.000 0.503 295 E N -0.953 119.328 120.200 0.136 0.000 2.392 295 E HA 0.119 4.479 4.350 0.015 0.000 0.259 295 E C 1.003 177.676 176.600 0.122 0.000 1.108 295 E CA 0.101 56.565 56.400 0.108 0.000 0.916 295 E CB 0.778 30.517 29.700 0.066 0.000 0.989 295 E HN 0.564 nan 8.360 nan 0.000 0.432 296 T N -0.927 113.682 114.554 0.093 0.000 2.897 296 T HA -0.235 4.124 4.350 0.015 0.000 0.271 296 T C 1.819 176.568 174.700 0.082 0.000 1.084 296 T CA 1.306 63.454 62.100 0.081 0.000 1.123 296 T CB -0.566 68.337 68.868 0.059 0.000 0.865 296 T HN 0.536 nan 8.240 nan 0.000 0.496 297 S N 0.840 116.591 115.700 0.084 0.000 2.453 297 S HA 0.319 4.798 4.470 0.015 0.000 0.231 297 S C 2.059 176.725 174.600 0.109 0.000 1.005 297 S CA 0.745 58.996 58.200 0.085 0.000 0.949 297 S CB -0.738 62.509 63.200 0.079 0.000 0.774 297 S HN 1.292 nan 8.310 nan 0.000 0.510 298 G N 0.386 109.267 108.800 0.136 0.000 2.211 298 G HA2 0.033 4.002 3.960 0.015 0.000 0.201 298 G HA3 0.033 4.002 3.960 0.015 0.000 0.201 298 G C 0.208 175.231 174.900 0.206 0.000 0.997 298 G CA -0.099 45.112 45.100 0.184 0.000 0.652 298 G HN 1.155 nan 8.290 nan 0.000 0.500 299 A N -0.055 122.853 122.820 0.148 0.000 2.287 299 A HA 0.810 5.139 4.320 0.015 0.000 0.273 299 A C 0.144 177.762 177.584 0.057 0.000 1.091 299 A CA 0.048 52.152 52.037 0.111 0.000 0.817 299 A CB 0.433 19.484 19.000 0.085 0.000 1.069 299 A HN 0.816 nan 8.150 nan 0.000 0.492 300 I N 1.506 122.061 120.570 -0.025 0.000 2.465 300 I HA 0.313 4.492 4.170 0.015 0.000 0.291 300 I C -0.465 175.513 176.117 -0.231 0.000 1.014 300 I CA -0.614 60.577 61.300 -0.181 0.000 1.093 300 I CB 1.920 39.793 38.000 -0.212 0.000 1.267 300 I HN 0.589 nan 8.210 nan 0.000 0.431 301 N N 4.427 122.971 118.700 -0.259 0.000 2.362 301 N HA 0.672 5.421 4.740 0.015 0.000 0.299 301 N C -1.021 174.331 175.510 -0.264 0.000 1.170 301 N CA -0.815 52.100 53.050 -0.224 0.000 0.825 301 N CB 2.633 41.053 38.487 -0.111 0.000 1.299 301 N HN 0.472 nan 8.380 nan 0.000 0.502 302 R N 0.835 121.190 120.500 -0.241 0.000 2.566 302 R HA 0.381 4.730 4.340 0.015 0.000 0.271 302 R C -1.986 174.206 176.300 -0.180 0.000 1.071 302 R CA -0.671 55.249 56.100 -0.301 0.000 0.915 302 R CB 0.437 30.511 30.300 -0.376 0.000 1.228 302 R HN 0.602 nan 8.270 nan 0.000 0.449 303 Y N 0.907 121.018 120.300 -0.315 0.000 2.588 303 Y HA 0.759 5.319 4.550 0.016 0.000 0.343 303 Y C -1.787 173.940 175.900 -0.289 0.000 1.065 303 Y CA -1.351 56.655 58.100 -0.158 0.000 1.038 303 Y CB 1.248 39.690 38.460 -0.030 0.000 1.297 303 Y HN 0.473 nan 8.280 nan 0.000 0.467 304 Y N 0.321 120.863 120.300 0.403 0.000 2.570 304 Y HA 0.772 5.331 4.550 0.015 0.000 0.345 304 Y C -0.972 175.148 175.900 0.366 0.000 1.014 304 Y CA -1.608 56.666 58.100 0.290 0.000 1.063 304 Y CB 2.362 41.031 38.460 0.349 0.000 1.272 304 Y HN 0.567 nan 8.280 nan 0.000 0.477 305 V N 1.861 122.007 119.914 0.387 0.000 2.623 305 V HA 0.498 4.627 4.120 0.015 0.000 0.304 305 V C -1.055 175.176 176.094 0.229 0.000 1.054 305 V CA -0.843 61.627 62.300 0.282 0.000 0.882 305 V CB 1.740 33.674 31.823 0.185 0.000 1.002 305 V HN 0.781 nan 8.190 nan 0.000 0.424 306 Q N 3.586 123.537 119.800 0.253 0.000 2.271 306 Q HA 0.422 4.771 4.340 0.015 0.000 0.268 306 Q C -0.260 175.832 176.000 0.152 0.000 1.021 306 Q CA -0.519 55.395 55.803 0.185 0.000 0.802 306 Q CB 1.373 30.223 28.738 0.187 0.000 1.282 306 Q HN 0.770 nan 8.270 nan 0.000 0.431 307 N N 2.551 121.305 118.700 0.090 0.000 2.725 307 N HA -0.236 4.513 4.740 0.015 0.000 0.249 307 N C 0.470 176.010 175.510 0.051 0.000 1.103 307 N CA 1.594 54.683 53.050 0.065 0.000 0.707 307 N CB -1.346 37.184 38.487 0.072 0.000 1.043 307 N HN 1.114 nan 8.380 nan 0.000 0.553 308 G N -2.659 106.169 108.800 0.046 0.000 2.184 308 G HA2 -0.326 3.644 3.960 0.015 0.000 0.264 308 G HA3 -0.326 3.644 3.960 0.015 0.000 0.264 308 G C 0.021 174.910 174.900 -0.017 0.000 0.975 308 G CA 0.446 45.557 45.100 0.018 0.000 0.642 308 G HN 0.505 nan 8.290 nan 0.000 0.536 309 V N 1.221 121.120 119.914 -0.026 0.000 2.472 309 V HA 0.660 4.790 4.120 0.015 0.000 0.290 309 V C 0.594 176.510 176.094 -0.297 0.000 1.037 309 V CA -0.131 62.054 62.300 -0.191 0.000 0.908 309 V CB 1.749 33.436 31.823 -0.227 0.000 0.985 309 V HN 0.255 nan 8.190 nan 0.000 0.454 310 T N 5.288 119.610 114.554 -0.388 0.000 2.829 310 T HA 0.685 5.044 4.350 0.015 0.000 0.282 310 T C -0.814 173.621 174.700 -0.442 0.000 0.990 310 T CA 0.047 61.998 62.100 -0.248 0.000 1.028 310 T CB 0.469 69.228 68.868 -0.180 0.000 0.951 310 T HN 0.351 nan 8.240 nan 0.000 0.460 311 F N 1.804 121.914 119.950 0.265 0.000 2.539 311 F HA 0.440 4.976 4.527 0.015 0.000 0.328 311 F C 0.302 176.336 175.800 0.390 0.000 1.148 311 F CA -1.205 56.986 58.000 0.319 0.000 0.940 311 F CB 1.869 41.138 39.000 0.448 0.000 1.194 311 F HN 0.357 nan 8.300 nan 0.000 0.438 312 Q N 1.570 121.594 119.800 0.372 0.000 2.443 312 Q HA 0.210 4.559 4.340 0.015 0.000 0.232 312 Q C -0.214 175.947 176.000 0.267 0.000 1.026 312 Q CA -0.405 55.562 55.803 0.272 0.000 0.924 312 Q CB 0.777 29.584 28.738 0.115 0.000 1.256 312 Q HN 0.571 nan 8.270 nan 0.000 0.519 313 Q N 2.669 122.561 119.800 0.153 0.000 2.283 313 Q HA 0.104 4.453 4.340 0.015 0.000 0.301 313 Q C -2.242 173.713 176.000 -0.075 0.000 1.063 313 Q CA -0.667 55.159 55.803 0.038 0.000 0.952 313 Q CB 0.396 28.981 28.738 -0.255 0.000 1.166 313 Q HN 0.376 nan 8.270 nan 0.000 0.381 314 P HA -0.025 nan 4.420 nan 0.000 0.267 314 P C -0.977 176.363 177.300 0.066 0.000 1.200 314 P CA -0.056 62.931 63.100 -0.188 0.000 0.772 314 P CB 0.562 32.002 31.700 -0.433 0.000 0.855 315 N N 0.516 119.257 118.700 0.067 0.000 2.492 315 N HA 0.390 5.139 4.740 0.015 0.000 0.260 315 N C -0.650 174.950 175.510 0.150 0.000 1.215 315 N CA 0.424 53.549 53.050 0.124 0.000 0.923 315 N CB 0.206 38.728 38.487 0.058 0.000 1.092 315 N HN 0.394 nan 8.380 nan 0.000 0.448 316 A N 2.010 124.954 122.820 0.207 0.000 2.435 316 A HA 0.550 4.879 4.320 0.015 0.000 0.304 316 A C -1.111 176.538 177.584 0.108 0.000 1.064 316 A CA -0.693 51.421 52.037 0.129 0.000 0.727 316 A CB 1.193 20.212 19.000 0.032 0.000 1.284 316 A HN 0.675 nan 8.150 nan 0.000 0.415 317 E N 0.620 120.858 120.200 0.063 0.000 2.216 317 E HA 0.485 4.844 4.350 0.015 0.000 0.260 317 E C -1.955 174.674 176.600 0.049 0.000 0.880 317 E CA -0.577 55.849 56.400 0.044 0.000 0.765 317 E CB 2.202 31.907 29.700 0.008 0.000 1.174 317 E HN 0.366 nan 8.360 nan 0.000 0.417 318 L N 3.103 124.377 121.223 0.085 0.000 2.457 318 L HA 0.475 4.825 4.340 0.015 0.000 0.266 318 L C 0.366 177.224 176.870 -0.020 0.000 0.979 318 L CA 0.494 55.319 54.840 -0.026 0.000 0.857 318 L CB 1.073 43.045 42.059 -0.145 0.000 1.213 318 L HN 0.750 nan 8.230 nan 0.000 0.418 319 G N 3.414 112.191 108.800 -0.037 0.000 2.565 319 G HA2 -0.378 3.591 3.960 0.015 0.000 0.295 319 G HA3 -0.378 3.591 3.960 0.015 0.000 0.295 319 G C 0.687 175.591 174.900 0.007 0.000 1.165 319 G CA 0.660 45.743 45.100 -0.027 0.000 0.977 319 G HN 1.379 nan 8.290 nan 0.000 0.546 320 S N -0.540 115.174 115.700 0.023 0.000 2.575 320 S HA 0.436 4.915 4.470 0.015 0.000 0.215 320 S C 0.465 175.108 174.600 0.071 0.000 0.966 320 S CA 0.860 59.081 58.200 0.034 0.000 0.911 320 S CB 0.160 63.377 63.200 0.029 0.000 0.780 320 S HN 1.134 nan 8.310 nan 0.000 0.514 321 Y N 1.932 122.221 120.300 -0.019 0.000 2.352 321 Y HA 0.634 5.194 4.550 0.017 0.000 0.326 321 Y C -0.276 175.645 175.900 0.034 0.000 1.166 321 Y CA -0.631 57.481 58.100 0.020 0.000 1.182 321 Y CB 1.613 40.092 38.460 0.031 0.000 1.216 321 Y HN 0.133 nan 8.280 nan 0.000 0.474 322 S N 3.610 118.765 115.700 -0.908 0.000 2.603 322 S HA 0.788 5.267 4.470 0.015 0.000 0.274 322 S C -0.727 173.412 174.600 -0.768 0.000 1.168 322 S CA 0.268 58.111 58.200 -0.595 0.000 0.963 322 S CB 0.663 63.712 63.200 -0.251 0.000 1.078 322 S HN 1.569 nan 8.310 nan 0.000 0.477 323 G N 3.286 111.847 108.800 -0.397 0.000 2.356 323 G HA2 0.187 4.156 3.960 0.015 0.000 0.288 323 G HA3 0.187 4.156 3.960 0.015 0.000 0.288 323 G C -0.995 174.051 174.900 0.243 0.000 1.302 323 G CA -0.013 45.020 45.100 -0.112 0.000 0.887 323 G HN 1.040 nan 8.290 nan 0.000 0.521 324 N N -0.711 118.105 118.700 0.192 0.000 2.241 324 N HA 0.208 4.957 4.740 0.015 0.000 0.238 324 N C -0.033 175.325 175.510 -0.255 0.000 1.244 324 N CA 0.284 53.380 53.050 0.077 0.000 0.880 324 N CB 1.195 39.681 38.487 -0.002 0.000 1.179 324 N HN 0.784 nan 8.380 nan 0.000 0.513 325 E N 0.916 121.104 120.200 -0.021 0.000 2.171 325 E HA 0.252 4.611 4.350 0.015 0.000 0.271 325 E C -1.120 175.443 176.600 -0.060 0.000 0.916 325 E CA -0.855 55.473 56.400 -0.121 0.000 0.774 325 E CB 1.340 31.057 29.700 0.027 0.000 1.128 325 E HN 0.227 nan 8.360 nan 0.000 0.403 326 L N 5.753 126.837 121.223 -0.232 0.000 2.385 326 L HA 0.215 4.564 4.340 0.015 0.000 0.285 326 L C -0.957 175.959 176.870 0.076 0.000 1.125 326 L CA -0.098 54.706 54.840 -0.060 0.000 0.890 326 L CB -0.492 41.496 42.059 -0.118 0.000 1.251 326 L HN 0.601 nan 8.230 nan 0.000 0.445 327 N N 0.895 119.690 118.700 0.158 0.000 3.167 327 N HA 0.286 5.035 4.740 0.015 0.000 0.323 327 N C 0.167 175.776 175.510 0.164 0.000 1.478 327 N CA -0.801 52.348 53.050 0.165 0.000 0.753 327 N CB 0.378 38.971 38.487 0.176 0.000 1.721 327 N HN 0.134 nan 8.380 nan 0.000 0.618 328 D N -0.421 120.075 120.400 0.160 0.000 2.123 328 D HA -0.140 4.509 4.640 0.015 0.000 0.196 328 D C 0.484 176.836 176.300 0.087 0.000 0.992 328 D CA 1.420 55.506 54.000 0.143 0.000 0.833 328 D CB -0.214 40.663 40.800 0.128 0.000 0.954 328 D HN 0.530 nan 8.370 nan 0.000 0.455 329 D N -0.441 120.024 120.400 0.109 0.000 2.117 329 D HA -0.157 4.492 4.640 0.015 0.000 0.197 329 D C 1.912 178.162 176.300 -0.083 0.000 0.987 329 D CA 0.589 54.654 54.000 0.108 0.000 0.829 329 D CB -0.473 40.503 40.800 0.293 0.000 0.961 329 D HN 0.309 nan 8.370 nan 0.000 0.460 330 Y N 1.189 121.223 120.300 -0.443 0.000 2.114 330 Y HA -0.234 4.324 4.550 0.015 0.000 0.284 330 Y C 2.325 177.962 175.900 -0.439 0.000 1.143 330 Y CA 1.214 58.796 58.100 -0.863 0.000 1.135 330 Y CB -0.571 37.378 38.460 -0.852 0.000 0.980 330 Y HN -0.010 nan 8.280 nan 0.000 0.499 331 c N -0.057 118.300 118.600 -0.405 0.000 2.422 331 c HA -0.159 4.421 4.570 0.015 0.000 0.279 331 c C 2.607 176.510 174.090 -0.310 0.000 1.305 331 c CA 1.711 57.778 56.329 -0.437 0.000 1.757 331 c CB -1.481 40.896 42.510 -0.221 0.000 1.962 331 c HN 0.659 nan 8.230 nan 0.000 0.499 332 T N 1.104 115.547 114.554 -0.184 0.000 2.812 332 T HA -0.042 4.317 4.350 0.015 0.000 0.264 332 T C 2.163 176.747 174.700 -0.194 0.000 1.042 332 T CA 1.524 63.554 62.100 -0.116 0.000 1.140 332 T CB -0.330 68.514 68.868 -0.041 0.000 0.870 332 T HN 0.631 nan 8.240 nan 0.000 0.445 333 A N 1.292 123.948 122.820 -0.273 0.000 1.930 333 A HA -0.076 4.253 4.320 0.015 0.000 0.217 333 A C 2.196 179.511 177.584 -0.449 0.000 1.175 333 A CA 1.634 53.499 52.037 -0.287 0.000 0.627 333 A CB -0.507 18.359 19.000 -0.224 0.000 0.815 333 A HN 0.586 nan 8.150 nan 0.000 0.443 334 E N 0.014 119.808 120.200 -0.676 0.000 2.051 334 E HA -0.219 4.140 4.350 0.015 0.000 0.192 334 E C 1.856 178.198 176.600 -0.431 0.000 0.991 334 E CA 1.342 57.272 56.400 -0.783 0.000 0.799 334 E CB -0.150 28.999 29.700 -0.918 0.000 0.748 334 E HN 0.732 nan 8.360 nan 0.000 0.449 335 E N -0.115 119.915 120.200 -0.283 0.000 2.153 335 E HA -0.176 4.183 4.350 0.015 0.000 0.194 335 E C 1.937 178.473 176.600 -0.107 0.000 0.988 335 E CA 0.757 57.076 56.400 -0.135 0.000 0.811 335 E CB -0.048 29.601 29.700 -0.086 0.000 0.746 335 E HN 0.326 nan 8.360 nan 0.000 0.466 336 A N 1.343 124.078 122.820 -0.141 0.000 1.897 336 A HA -0.157 4.172 4.320 0.015 0.000 0.215 336 A C 1.959 179.492 177.584 -0.085 0.000 1.181 336 A CA 1.069 53.047 52.037 -0.098 0.000 0.620 336 A CB -0.048 18.894 19.000 -0.098 0.000 0.821 336 A HN 0.037 nan 8.150 nan 0.000 0.443 337 E N -0.736 119.370 120.200 -0.156 0.000 2.075 337 E HA 0.017 4.376 4.350 0.015 0.000 0.190 337 E C 1.458 178.135 176.600 0.129 0.000 0.969 337 E CA 0.769 57.112 56.400 -0.096 0.000 0.815 337 E CB -0.386 29.154 29.700 -0.268 0.000 0.776 337 E HN 0.592 nan 8.360 nan 0.000 0.457 338 F N 0.421 120.321 119.950 -0.083 0.000 2.743 338 F HA 0.346 4.881 4.527 0.014 0.000 0.297 338 F C 1.383 177.154 175.800 -0.049 0.000 1.131 338 F CA 0.483 58.447 58.000 -0.060 0.000 1.426 338 F CB -0.405 38.553 39.000 -0.070 0.000 1.116 338 F HN -0.019 nan 8.300 nan 0.000 0.583 339 G N -0.369 108.498 108.800 0.112 0.000 2.699 339 G HA2 0.432 4.401 3.960 0.015 0.000 0.686 339 G HA3 0.432 4.401 3.960 0.015 0.000 0.686 339 G C -0.114 174.793 174.900 0.012 0.000 1.301 339 G CA -0.318 44.807 45.100 0.042 0.000 0.816 339 G HN 1.172 nan 8.290 nan 0.000 0.595 340 G N -1.741 107.036 108.800 -0.038 0.000 2.570 340 G HA2 0.524 4.494 3.960 0.015 0.000 0.686 340 G HA3 0.524 4.494 3.960 0.015 0.000 0.686 340 G C 0.505 175.346 174.900 -0.098 0.000 1.257 340 G CA 0.791 45.834 45.100 -0.095 0.000 0.846 340 G HN 2.629 nan 8.290 nan 0.000 0.627 341 S N -1.783 113.827 115.700 -0.150 0.000 2.760 341 S HA 0.389 4.869 4.470 0.015 0.000 0.263 341 S C 1.726 176.280 174.600 -0.077 0.000 1.007 341 S CA 1.293 59.438 58.200 -0.093 0.000 1.358 341 S CB 0.490 63.633 63.200 -0.095 0.000 1.228 341 S HN 1.800 nan 8.310 nan 0.000 0.684 342 S N 1.539 117.165 115.700 -0.124 0.000 2.353 342 S HA -0.092 4.387 4.470 0.015 0.000 0.222 342 S C 1.418 176.069 174.600 0.086 0.000 1.035 342 S CA 1.733 59.920 58.200 -0.022 0.000 1.025 342 S CB -0.662 62.566 63.200 0.046 0.000 0.902 342 S HN 0.559 nan 8.310 nan 0.000 0.440 343 F N 2.646 122.582 119.950 -0.025 0.000 2.069 343 F HA -0.150 4.390 4.527 0.022 0.000 0.298 343 F C 2.717 178.512 175.800 -0.009 0.000 1.113 343 F CA 2.225 60.214 58.000 -0.018 0.000 1.214 343 F CB -0.905 38.065 39.000 -0.050 0.000 0.978 343 F HN 0.398 nan 8.300 nan 0.000 0.474 344 S N -0.755 114.969 115.700 0.040 0.000 2.402 344 S HA -0.180 4.299 4.470 0.015 0.000 0.229 344 S C 1.734 176.284 174.600 -0.084 0.000 1.021 344 S CA 1.271 59.439 58.200 -0.055 0.000 0.974 344 S CB -0.722 62.496 63.200 0.029 0.000 0.800 344 S HN 0.417 nan 8.310 nan 0.000 0.484 345 D N 1.581 121.950 120.400 -0.051 0.000 2.219 345 D HA 0.035 4.685 4.640 0.015 0.000 0.205 345 D C 1.371 177.643 176.300 -0.048 0.000 0.970 345 D CA 0.964 54.941 54.000 -0.039 0.000 0.851 345 D CB -0.152 40.635 40.800 -0.021 0.000 0.943 345 D HN 0.290 nan 8.370 nan 0.000 0.488 346 K N -0.790 119.562 120.400 -0.080 0.000 2.417 346 K HA 0.257 4.586 4.320 0.015 0.000 0.196 346 K C 1.040 177.563 176.600 -0.127 0.000 1.023 346 K CA 0.340 56.580 56.287 -0.077 0.000 1.122 346 K CB 0.507 32.981 32.500 -0.043 0.000 0.850 346 K HN 0.128 nan 8.250 nan 0.000 0.521 347 G N -1.156 107.545 108.800 -0.164 0.000 2.213 347 G HA2 -0.181 3.788 3.960 0.015 0.000 0.226 347 G HA3 -0.181 3.788 3.960 0.015 0.000 0.226 347 G C 0.689 175.442 174.900 -0.245 0.000 0.992 347 G CA -0.024 44.987 45.100 -0.148 0.000 0.632 347 G HN 0.684 nan 8.290 nan 0.000 0.511 348 G N -0.186 108.268 108.800 -0.575 0.000 2.569 348 G HA2 -0.198 3.771 3.960 0.015 0.000 0.259 348 G HA3 -0.198 3.771 3.960 0.015 0.000 0.259 348 G C 1.015 175.663 174.900 -0.421 0.000 1.263 348 G CA 0.445 44.997 45.100 -0.915 0.000 0.928 348 G HN 1.187 nan 8.290 nan 0.000 0.572 349 L N 0.662 121.909 121.223 0.040 0.000 2.291 349 L HA -0.010 4.340 4.340 0.015 0.000 0.214 349 L C 3.216 180.208 176.870 0.203 0.000 1.120 349 L CA 1.861 56.865 54.840 0.273 0.000 0.799 349 L CB -0.699 41.558 42.059 0.330 0.000 0.925 349 L HN 0.704 nan 8.230 nan 0.000 0.446 350 T N -1.213 113.399 114.554 0.098 0.000 2.812 350 T HA -0.225 4.135 4.350 0.015 0.000 0.264 350 T C 1.818 176.552 174.700 0.057 0.000 1.042 350 T CA 1.296 63.439 62.100 0.072 0.000 1.140 350 T CB -0.059 68.832 68.868 0.039 0.000 0.870 350 T HN 0.190 nan 8.240 nan 0.000 0.445 351 Q N 0.413 120.234 119.800 0.034 0.000 2.119 351 Q HA 0.023 4.372 4.340 0.015 0.000 0.201 351 Q C 1.778 177.824 176.000 0.076 0.000 0.972 351 Q CA 1.260 57.079 55.803 0.028 0.000 0.847 351 Q CB -0.676 28.058 28.738 -0.006 0.000 0.903 351 Q HN 0.492 nan 8.270 nan 0.000 0.433 352 F N 0.713 120.657 119.950 -0.010 0.000 2.293 352 F HA -0.003 4.531 4.527 0.011 0.000 0.300 352 F C 1.865 177.699 175.800 0.057 0.000 1.086 352 F CA 1.265 59.292 58.000 0.046 0.000 1.375 352 F CB -0.025 39.043 39.000 0.114 0.000 1.045 352 F HN 0.055 nan 8.300 nan 0.000 0.516 353 K N 0.346 120.762 120.400 0.026 0.000 2.209 353 K HA -0.176 4.153 4.320 0.015 0.000 0.204 353 K C 1.959 178.487 176.600 -0.119 0.000 1.048 353 K CA 1.268 57.534 56.287 -0.035 0.000 0.940 353 K CB -0.002 32.527 32.500 0.048 0.000 0.729 353 K HN 0.210 nan 8.250 nan 0.000 0.451 354 K N -0.445 119.891 120.400 -0.106 0.000 2.148 354 K HA -0.090 4.239 4.320 0.015 0.000 0.204 354 K C 2.003 178.504 176.600 -0.165 0.000 1.050 354 K CA 1.109 57.336 56.287 -0.101 0.000 0.942 354 K CB -0.011 32.453 32.500 -0.060 0.000 0.724 354 K HN 0.148 nan 8.250 nan 0.000 0.446 355 A N 1.259 123.905 122.820 -0.289 0.000 1.872 355 A HA -0.124 4.205 4.320 0.015 0.000 0.214 355 A C 2.278 179.638 177.584 -0.373 0.000 1.187 355 A CA 1.919 53.748 52.037 -0.347 0.000 0.614 355 A CB -0.995 17.699 19.000 -0.511 0.000 0.826 355 A HN 0.422 nan 8.150 nan 0.000 0.442 356 T N -2.793 111.465 114.554 -0.492 0.000 3.007 356 T HA -0.032 4.328 4.350 0.015 0.000 0.270 356 T C 1.730 176.297 174.700 -0.221 0.000 1.107 356 T CA 1.559 63.425 62.100 -0.389 0.000 1.118 356 T CB -0.310 68.334 68.868 -0.373 0.000 0.889 356 T HN 0.222 nan 8.240 nan 0.000 0.506 357 S N 0.798 116.400 115.700 -0.163 0.000 2.489 357 S HA 0.331 4.810 4.470 0.015 0.000 0.228 357 S C 1.366 175.918 174.600 -0.081 0.000 0.995 357 S CA 0.273 58.419 58.200 -0.089 0.000 0.934 357 S CB -0.216 62.946 63.200 -0.063 0.000 0.771 357 S HN 0.847 nan 8.310 nan 0.000 0.522 358 G N 0.178 108.913 108.800 -0.108 0.000 2.795 358 G HA2 0.601 4.570 3.960 0.015 0.000 0.267 358 G HA3 0.601 4.570 3.960 0.015 0.000 0.267 358 G C -0.119 174.727 174.900 -0.090 0.000 1.362 358 G CA -0.482 44.568 45.100 -0.083 0.000 1.048 358 G HN 0.323 nan 8.290 nan 0.000 0.547 359 G N -0.997 107.763 108.800 -0.067 0.000 2.395 359 G HA2 0.524 4.493 3.960 0.015 0.000 0.283 359 G HA3 0.524 4.493 3.960 0.015 0.000 0.283 359 G C -0.515 174.355 174.900 -0.051 0.000 1.178 359 G CA -0.421 44.645 45.100 -0.056 0.000 0.837 359 G HN 0.416 nan 8.290 nan 0.000 0.518 360 M N 1.167 120.755 119.600 -0.021 0.000 2.501 360 M HA 0.310 4.799 4.480 0.015 0.000 0.293 360 M C -0.745 175.669 176.300 0.190 0.000 1.192 360 M CA -0.826 54.500 55.300 0.043 0.000 0.886 360 M CB 2.855 35.451 32.600 -0.006 0.000 1.710 360 M HN 0.193 nan 8.290 nan 0.000 0.457 361 V N 2.733 122.705 119.914 0.096 0.000 2.567 361 V HA 0.329 4.458 4.120 0.015 0.000 0.289 361 V C -0.488 175.502 176.094 -0.173 0.000 1.049 361 V CA -0.797 61.497 62.300 -0.010 0.000 0.969 361 V CB 1.611 33.268 31.823 -0.276 0.000 0.995 361 V HN 0.630 nan 8.190 nan 0.000 0.471 362 L N 6.657 127.681 121.223 -0.331 0.000 2.319 362 L HA 0.517 4.866 4.340 0.015 0.000 0.280 362 L C -0.314 176.164 176.870 -0.654 0.000 1.099 362 L CA 0.589 54.875 54.840 -0.924 0.000 0.828 362 L CB 1.101 42.622 42.059 -0.897 0.000 1.150 362 L HN 0.449 nan 8.230 nan 0.000 0.442 363 V N 6.244 125.637 119.914 -0.868 0.000 2.555 363 V HA 0.572 4.702 4.120 0.015 0.000 0.302 363 V C -0.053 175.560 176.094 -0.802 0.000 1.038 363 V CA -0.618 61.208 62.300 -0.791 0.000 0.887 363 V CB 1.718 32.877 31.823 -1.106 0.000 0.991 363 V HN 0.791 nan 8.190 nan 0.000 0.434 364 M N 4.129 123.376 119.600 -0.589 0.000 2.263 364 M HA 0.660 5.149 4.480 0.015 0.000 0.295 364 M C -0.515 175.681 176.300 -0.174 0.000 1.028 364 M CA -0.147 54.894 55.300 -0.432 0.000 0.921 364 M CB 2.351 34.666 32.600 -0.475 0.000 1.601 364 M HN 0.896 nan 8.290 nan 0.000 0.440 365 S N 2.740 118.505 115.700 0.108 0.000 2.705 365 S HA 0.915 5.394 4.470 0.015 0.000 0.280 365 S C -1.785 173.061 174.600 0.410 0.000 1.174 365 S CA -0.916 57.401 58.200 0.196 0.000 0.823 365 S CB 2.353 65.658 63.200 0.174 0.000 1.162 365 S HN 0.658 nan 8.310 nan 0.000 0.487 366 L N 1.908 123.381 121.223 0.417 0.000 2.516 366 L HA 0.816 5.166 4.340 0.015 0.000 0.267 366 L C -1.757 175.469 176.870 0.593 0.000 0.957 366 L CA -0.098 54.993 54.840 0.418 0.000 0.860 366 L CB 1.619 43.861 42.059 0.306 0.000 1.265 366 L HN 0.976 nan 8.230 nan 0.000 0.403 367 W N 3.090 124.555 121.300 0.275 0.000 3.074 367 W HA 0.642 5.314 4.660 0.019 0.000 0.332 367 W C -1.618 175.072 176.519 0.285 0.000 1.253 367 W CA -0.845 56.712 57.345 0.354 0.000 1.180 367 W CB 0.868 30.540 29.460 0.353 0.000 1.445 367 W HN 0.637 nan 8.180 nan 0.000 0.573 368 D N 0.041 120.764 120.400 0.538 0.000 2.299 368 D HA 0.311 4.960 4.640 0.015 0.000 0.243 368 D C -1.217 175.351 176.300 0.447 0.000 0.982 368 D CA -0.512 53.641 54.000 0.255 0.000 0.924 368 D CB 1.831 42.811 40.800 0.301 0.000 1.238 368 D HN 0.151 nan 8.370 nan 0.000 0.484 369 D N 0.076 120.612 120.400 0.226 0.000 2.412 369 D HA 0.137 4.787 4.640 0.015 0.000 0.224 369 D C -0.310 176.151 176.300 0.268 0.000 1.093 369 D CA -0.518 53.733 54.000 0.419 0.000 0.850 369 D CB 0.210 41.199 40.800 0.315 0.000 1.046 369 D HN 0.298 nan 8.370 nan 0.000 0.507 370 Y N 2.277 122.751 120.300 0.290 0.000 2.583 370 Y HA -0.021 4.538 4.550 0.015 0.000 0.293 370 Y C 0.858 176.703 175.900 -0.090 0.000 1.157 370 Y CA 0.658 58.795 58.100 0.061 0.000 1.315 370 Y CB 0.058 38.491 38.460 -0.046 0.000 1.021 370 Y HN 0.535 nan 8.280 nan 0.000 0.536 371 Y N -2.315 118.109 120.300 0.208 0.000 2.500 371 Y HA 0.342 4.903 4.550 0.019 0.000 0.284 371 Y C 1.882 177.850 175.900 0.114 0.000 1.118 371 Y CA 0.581 58.748 58.100 0.112 0.000 1.241 371 Y CB 0.148 38.618 38.460 0.018 0.000 1.171 371 Y HN -0.075 nan 8.280 nan 0.000 0.540 372 A N -0.760 122.241 122.820 0.301 0.000 2.630 372 A HA 0.250 4.579 4.320 0.015 0.000 0.287 372 A C 0.339 178.013 177.584 0.149 0.000 1.040 372 A CA -0.023 52.159 52.037 0.243 0.000 0.971 372 A CB -0.805 18.343 19.000 0.246 0.000 1.241 372 A HN 0.480 nan 8.150 nan 0.000 0.558 373 N N -1.353 117.405 118.700 0.097 0.000 2.681 373 N HA -0.299 4.450 4.740 0.015 0.000 0.250 373 N C 0.497 175.933 175.510 -0.124 0.000 1.133 373 N CA 0.613 53.652 53.050 -0.019 0.000 0.732 373 N CB -0.859 37.608 38.487 -0.035 0.000 1.107 373 N HN 0.596 nan 8.380 nan 0.000 0.559 374 M N -1.705 117.815 119.600 -0.133 0.000 2.856 374 M HA -0.228 4.261 4.480 0.015 0.000 0.189 374 M C 0.668 176.538 176.300 -0.716 0.000 0.612 374 M CA 0.736 55.706 55.300 -0.550 0.000 0.673 374 M CB -1.220 31.044 32.600 -0.561 0.000 2.440 374 M HN 0.394 nan 8.290 nan 0.000 0.437 375 L N -0.737 120.244 121.223 -0.403 0.000 2.131 375 L HA -0.167 4.182 4.340 0.015 0.000 0.210 375 L C 2.249 178.868 176.870 -0.418 0.000 1.092 375 L CA 1.947 56.606 54.840 -0.302 0.000 0.759 375 L CB -0.840 41.210 42.059 -0.016 0.000 0.903 375 L HN 0.819 nan 8.230 nan 0.000 0.435 376 W N -0.164 120.769 121.300 -0.611 0.000 2.468 376 W HA -0.130 4.542 4.660 0.021 0.000 0.262 376 W C 1.739 178.107 176.519 -0.251 0.000 1.241 376 W CA 0.330 57.343 57.345 -0.553 0.000 1.232 376 W CB -0.493 28.586 29.460 -0.635 0.000 1.124 376 W HN 0.200 nan 8.180 nan 0.000 0.597 377 L N 2.228 122.790 121.223 -1.100 0.000 2.362 377 L HA 0.105 4.454 4.340 0.015 0.000 0.204 377 L C 1.127 177.661 176.870 -0.560 0.000 1.060 377 L CA 2.215 56.479 54.840 -0.960 0.000 0.827 377 L CB -0.475 40.682 42.059 -1.504 0.000 1.027 377 L HN -0.097 nan 8.230 nan 0.000 0.474 378 D N -1.978 118.100 120.400 -0.536 0.000 2.563 378 D HA 0.275 4.925 4.640 0.015 0.000 0.237 378 D C 0.417 176.517 176.300 -0.333 0.000 1.282 378 D CA 0.085 53.837 54.000 -0.413 0.000 0.816 378 D CB 0.301 40.863 40.800 -0.396 0.000 1.066 378 D HN 0.144 nan 8.370 nan 0.000 0.501 379 S N -1.295 114.248 115.700 -0.261 0.000 3.144 379 S HA 0.627 5.107 4.470 0.015 0.000 0.325 379 S C -1.103 173.454 174.600 -0.071 0.000 1.161 379 S CA -0.555 57.549 58.200 -0.160 0.000 0.920 379 S CB 0.746 63.875 63.200 -0.119 0.000 1.340 379 S HN 0.018 nan 8.310 nan 0.000 0.681 380 T N 1.816 116.367 114.554 -0.006 0.000 2.799 380 T HA 0.578 4.938 4.350 0.015 0.000 0.286 380 T C -1.635 173.147 174.700 0.137 0.000 0.973 380 T CA 0.128 62.252 62.100 0.040 0.000 1.035 380 T CB 0.483 69.363 68.868 0.020 0.000 0.932 380 T HN 0.444 nan 8.240 nan 0.000 0.469 381 Y N 3.759 124.042 120.300 -0.028 0.000 2.399 381 Y HA 0.407 4.966 4.550 0.014 0.000 0.327 381 Y C -2.842 173.058 175.900 0.001 0.000 1.111 381 Y CA -2.338 55.764 58.100 0.004 0.000 1.047 381 Y CB 1.647 40.135 38.460 0.046 0.000 1.259 381 Y HN 0.458 nan 8.280 nan 0.000 0.434 382 P HA 0.093 nan 4.420 nan 0.000 0.270 382 P C 0.679 177.874 177.300 -0.175 0.000 1.223 382 P CA 0.327 63.090 63.100 -0.561 0.000 0.785 382 P CB 0.786 32.232 31.700 -0.424 0.000 0.923 383 T N -2.301 112.198 114.554 -0.093 0.000 2.977 383 T HA -0.157 4.202 4.350 0.015 0.000 0.271 383 T C 1.201 175.883 174.700 -0.031 0.000 1.105 383 T CA 1.205 63.295 62.100 -0.016 0.000 1.116 383 T CB -0.866 68.011 68.868 0.015 0.000 0.878 383 T HN 0.453 nan 8.240 nan 0.000 0.509 384 N N 1.013 119.680 118.700 -0.055 0.000 2.416 384 N HA -0.034 4.715 4.740 0.015 0.000 0.177 384 N C 0.470 175.956 175.510 -0.039 0.000 1.036 384 N CA 0.340 53.364 53.050 -0.042 0.000 0.901 384 N CB -0.255 38.204 38.487 -0.047 0.000 0.976 384 N HN 0.351 nan 8.380 nan 0.000 0.444 385 E N 0.812 120.981 120.200 -0.051 0.000 2.391 385 E HA 0.128 4.488 4.350 0.015 0.000 0.255 385 E C 0.408 176.994 176.600 -0.024 0.000 1.187 385 E CA 0.167 56.542 56.400 -0.042 0.000 0.941 385 E CB 0.755 30.422 29.700 -0.056 0.000 1.010 385 E HN 0.459 nan 8.360 nan 0.000 0.458 386 T N -3.166 111.377 114.554 -0.019 0.000 2.905 386 T HA 0.266 4.625 4.350 0.015 0.000 0.283 386 T C 1.100 175.796 174.700 -0.006 0.000 1.031 386 T CA -0.241 61.853 62.100 -0.009 0.000 1.002 386 T CB 0.984 69.849 68.868 -0.006 0.000 1.200 386 T HN 0.295 nan 8.240 nan 0.000 0.560 387 S N 0.030 115.732 115.700 0.004 0.000 2.481 387 S HA -0.071 4.408 4.470 0.015 0.000 0.231 387 S C 1.985 176.588 174.600 0.007 0.000 0.996 387 S CA 0.739 58.946 58.200 0.010 0.000 0.942 387 S CB -0.943 62.270 63.200 0.022 0.000 0.768 387 S HN 0.918 nan 8.310 nan 0.000 0.520 388 S N 0.741 116.443 115.700 0.004 0.000 2.522 388 S HA 0.050 4.529 4.470 0.015 0.000 0.227 388 S C 0.622 175.225 174.600 0.006 0.000 0.986 388 S CA 0.015 58.219 58.200 0.007 0.000 0.929 388 S CB -0.799 62.404 63.200 0.005 0.000 0.769 388 S HN 0.406 nan 8.310 nan 0.000 0.529 389 T N 4.905 119.456 114.554 -0.005 0.000 2.749 389 T HA 0.385 4.744 4.350 0.015 0.000 0.295 389 T C -2.769 171.916 174.700 -0.026 0.000 0.936 389 T CA -1.180 60.912 62.100 -0.012 0.000 1.060 389 T CB 0.991 69.843 68.868 -0.028 0.000 0.904 389 T HN 0.127 nan 8.240 nan 0.000 0.500 390 P HA 0.185 nan 4.420 nan 0.000 0.258 390 P C 1.062 178.207 177.300 -0.259 0.000 1.187 390 P CA 0.866 64.000 63.100 0.057 0.000 0.767 390 P CB 0.097 31.931 31.700 0.223 0.000 0.770 391 G N 3.348 111.799 108.800 -0.582 0.000 2.179 391 G HA2 -0.338 3.631 3.960 0.015 0.000 0.260 391 G HA3 -0.338 3.631 3.960 0.015 0.000 0.260 391 G C 1.145 175.734 174.900 -0.520 0.000 0.977 391 G CA 0.356 44.721 45.100 -1.226 0.000 0.641 391 G HN 0.640 nan 8.290 nan 0.000 0.533 392 A N -0.608 122.060 122.820 -0.254 0.000 1.930 392 A HA 0.448 4.778 4.320 0.015 0.000 0.217 392 A C 1.421 178.977 177.584 -0.046 0.000 1.175 392 A CA 1.784 53.754 52.037 -0.111 0.000 0.627 392 A CB -0.020 18.940 19.000 -0.067 0.000 0.815 392 A HN 1.127 nan 8.150 nan 0.000 0.443 393 V N 0.517 120.413 119.914 -0.030 0.000 2.385 393 V HA 0.296 4.425 4.120 0.015 0.000 0.269 393 V C 0.795 176.928 176.094 0.065 0.000 1.043 393 V CA -0.099 62.224 62.300 0.039 0.000 0.906 393 V CB 0.777 32.668 31.823 0.113 0.000 0.995 393 V HN 0.524 nan 8.190 nan 0.000 0.467 394 R N 2.534 123.026 120.500 -0.014 0.000 2.446 394 R HA 0.522 4.871 4.340 0.015 0.000 0.254 394 R C 0.699 176.810 176.300 -0.315 0.000 0.918 394 R CA 0.446 56.513 56.100 -0.055 0.000 1.069 394 R CB 1.197 31.450 30.300 -0.079 0.000 1.194 394 R HN 0.849 nan 8.270 nan 0.000 0.534 395 G N -1.070 107.401 108.800 -0.550 0.000 2.495 395 G HA2 0.211 4.180 3.960 0.015 0.000 0.294 395 G HA3 0.211 4.180 3.960 0.015 0.000 0.294 395 G C -0.420 174.079 174.900 -0.670 0.000 1.397 395 G CA -0.227 44.287 45.100 -0.976 0.000 0.790 395 G HN -0.051 nan 8.290 nan 0.000 0.486 396 S N -1.604 113.785 115.700 -0.517 0.000 2.605 396 S HA 0.191 4.670 4.470 0.015 0.000 0.217 396 S C 0.810 175.335 174.600 -0.126 0.000 0.958 396 S CA -0.122 57.977 58.200 -0.169 0.000 0.919 396 S CB -0.607 62.590 63.200 -0.006 0.000 0.780 396 S HN 0.686 nan 8.310 nan 0.000 0.507 397 c N 2.524 121.018 118.600 -0.178 0.000 2.652 397 c HA 0.582 5.162 4.570 0.015 0.000 0.412 397 c C 1.296 175.326 174.090 -0.100 0.000 1.294 397 c CA -0.538 55.706 56.329 -0.140 0.000 2.127 397 c CB 0.323 42.725 42.510 -0.180 0.000 2.691 397 c HN 0.637 nan 8.230 nan 0.000 0.615 398 S N 1.095 116.750 115.700 -0.075 0.000 2.568 398 S HA 0.064 4.543 4.470 0.015 0.000 0.282 398 S C 1.431 176.001 174.600 -0.050 0.000 1.338 398 S CA 0.209 58.379 58.200 -0.050 0.000 1.045 398 S CB 0.598 63.773 63.200 -0.041 0.000 0.873 398 S HN 0.936 nan 8.310 nan 0.000 0.516 399 T N 0.699 115.237 114.554 -0.028 0.000 3.155 399 T HA -0.027 4.332 4.350 0.015 0.000 0.264 399 T C 1.348 176.041 174.700 -0.011 0.000 1.160 399 T CA 0.846 62.940 62.100 -0.011 0.000 1.075 399 T CB -0.498 68.374 68.868 0.007 0.000 0.921 399 T HN 0.630 nan 8.240 nan 0.000 0.533 400 S N 0.491 116.177 115.700 -0.024 0.000 2.539 400 S HA 0.275 4.754 4.470 0.015 0.000 0.221 400 S C 0.918 175.494 174.600 -0.040 0.000 0.987 400 S CA -0.303 57.882 58.200 -0.025 0.000 0.929 400 S CB -0.216 62.971 63.200 -0.021 0.000 0.832 400 S HN 0.638 nan 8.310 nan 0.000 0.492 401 S N 0.389 116.054 115.700 -0.057 0.000 2.655 401 S HA 0.646 5.125 4.470 0.015 0.000 0.265 401 S C 1.283 175.828 174.600 -0.091 0.000 1.240 401 S CA 0.135 58.288 58.200 -0.079 0.000 0.986 401 S CB 0.365 63.504 63.200 -0.102 0.000 0.985 401 S HN 1.496 nan 8.310 nan 0.000 0.562 402 G N -0.939 107.797 108.800 -0.108 0.000 2.159 402 G HA2 -0.226 3.743 3.960 0.015 0.000 0.256 402 G HA3 -0.226 3.743 3.960 0.015 0.000 0.256 402 G C 0.029 174.865 174.900 -0.107 0.000 0.977 402 G CA -0.036 44.991 45.100 -0.122 0.000 0.652 402 G HN 1.177 nan 8.290 nan 0.000 0.531 403 V N 1.554 121.416 119.914 -0.088 0.000 2.450 403 V HA 0.112 4.241 4.120 0.015 0.000 0.281 403 V C 0.123 176.143 176.094 -0.125 0.000 1.019 403 V CA -0.029 62.209 62.300 -0.102 0.000 1.062 403 V CB 1.078 32.861 31.823 -0.067 0.000 0.979 403 V HN 0.136 nan 8.190 nan 0.000 0.477 404 P HA -0.250 nan 4.420 nan 0.000 0.214 404 P C 1.630 178.872 177.300 -0.096 0.000 1.169 404 P CA 2.145 65.074 63.100 -0.284 0.000 0.908 404 P CB 0.142 31.238 31.700 -1.006 0.000 0.791 405 A N -0.650 122.115 122.820 -0.091 0.000 1.940 405 A HA -0.307 4.023 4.320 0.015 0.000 0.219 405 A C 2.393 179.981 177.584 0.006 0.000 1.176 405 A CA 2.107 54.140 52.037 -0.006 0.000 0.631 405 A CB -1.432 17.570 19.000 0.003 0.000 0.814 405 A HN 0.262 nan 8.150 nan 0.000 0.446 406 Q N -0.118 119.677 119.800 -0.008 0.000 2.049 406 Q HA -0.102 4.247 4.340 0.015 0.000 0.198 406 Q C 2.027 178.047 176.000 0.033 0.000 0.971 406 Q CA 2.134 57.940 55.803 0.004 0.000 0.833 406 Q CB -0.279 28.451 28.738 -0.013 0.000 0.896 406 Q HN 0.646 nan 8.270 nan 0.000 0.434 407 V N -1.660 118.285 119.914 0.052 0.000 2.515 407 V HA -0.160 3.969 4.120 0.015 0.000 0.250 407 V C 1.613 177.869 176.094 0.269 0.000 1.058 407 V CA 1.921 64.290 62.300 0.116 0.000 1.064 407 V CB -0.698 31.167 31.823 0.070 0.000 0.675 407 V HN 0.292 nan 8.190 nan 0.000 0.461 408 E N 1.812 122.150 120.200 0.229 0.000 2.150 408 E HA -0.130 4.229 4.350 0.015 0.000 0.193 408 E C 2.379 179.012 176.600 0.055 0.000 0.985 408 E CA 1.652 58.119 56.400 0.111 0.000 0.814 408 E CB -0.168 29.516 29.700 -0.028 0.000 0.752 408 E HN 0.888 nan 8.360 nan 0.000 0.466 409 S N -0.064 115.668 115.700 0.054 0.000 2.470 409 S HA -0.003 4.476 4.470 0.015 0.000 0.222 409 S C 1.853 176.478 174.600 0.042 0.000 1.024 409 S CA 0.123 58.343 58.200 0.033 0.000 0.931 409 S CB 0.168 63.379 63.200 0.018 0.000 0.791 409 S HN 0.139 nan 8.310 nan 0.000 0.513 410 Q N 0.811 120.645 119.800 0.056 0.000 2.250 410 Q HA 0.275 4.624 4.340 0.015 0.000 0.200 410 Q C 0.227 176.263 176.000 0.059 0.000 0.941 410 Q CA 0.672 56.501 55.803 0.044 0.000 0.872 410 Q CB 0.309 29.063 28.738 0.026 0.000 0.965 410 Q HN 0.440 nan 8.270 nan 0.000 0.480 411 S N 1.206 116.971 115.700 0.110 0.000 2.272 411 S HA 0.169 4.648 4.470 0.015 0.000 0.207 411 S C -2.055 172.699 174.600 0.258 0.000 1.336 411 S CA -0.774 57.503 58.200 0.128 0.000 1.259 411 S CB 0.979 64.219 63.200 0.068 0.000 1.130 411 S HN 0.202 nan 8.310 nan 0.000 0.444 412 P HA -0.027 nan 4.420 nan 0.000 0.219 412 P C 0.632 178.044 177.300 0.186 0.000 1.150 412 P CA 0.939 64.138 63.100 0.166 0.000 0.814 412 P CB 0.129 31.863 31.700 0.058 0.000 0.787 413 N N 0.175 118.956 118.700 0.135 0.000 2.521 413 N HA 0.066 4.816 4.740 0.015 0.000 0.188 413 N C 0.846 176.422 175.510 0.111 0.000 1.146 413 N CA 0.144 53.257 53.050 0.104 0.000 0.893 413 N CB -0.511 38.012 38.487 0.061 0.000 0.975 413 N HN 0.158 nan 8.380 nan 0.000 0.451 414 A N 1.492 124.401 122.820 0.148 0.000 2.483 414 A HA 0.314 4.643 4.320 0.015 0.000 0.238 414 A C 0.648 178.292 177.584 0.100 0.000 1.070 414 A CA 0.209 52.284 52.037 0.063 0.000 0.770 414 A CB 0.155 19.118 19.000 -0.062 0.000 1.008 414 A HN 0.405 nan 8.150 nan 0.000 0.497 415 K N -0.560 119.856 120.400 0.027 0.000 2.658 415 K HA 0.688 5.017 4.320 0.015 0.000 0.293 415 K C -1.826 174.756 176.600 -0.029 0.000 1.026 415 K CA -0.859 55.451 56.287 0.038 0.000 0.871 415 K CB 1.562 34.094 32.500 0.053 0.000 1.524 415 K HN 0.859 nan 8.250 nan 0.000 0.400 416 V N 0.493 120.374 119.914 -0.055 0.000 2.876 416 V HA 0.648 4.777 4.120 0.015 0.000 0.312 416 V C -1.619 174.330 176.094 -0.242 0.000 1.085 416 V CA -0.160 62.030 62.300 -0.184 0.000 0.945 416 V CB 2.385 34.046 31.823 -0.270 0.000 1.017 416 V HN 0.910 nan 8.190 nan 0.000 0.428 417 T N 6.989 121.365 114.554 -0.296 0.000 2.847 417 T HA 0.605 4.964 4.350 0.015 0.000 0.291 417 T C -1.067 173.496 174.700 -0.228 0.000 0.998 417 T CA 0.044 62.031 62.100 -0.189 0.000 0.967 417 T CB 0.614 69.448 68.868 -0.056 0.000 0.954 417 T HN 0.395 nan 8.240 nan 0.000 0.441 418 F N 2.573 122.576 119.950 0.089 0.000 2.421 418 F HA 0.716 5.253 4.527 0.017 0.000 0.337 418 F C 0.961 176.817 175.800 0.094 0.000 1.105 418 F CA -0.544 57.519 58.000 0.105 0.000 1.049 418 F CB 1.716 40.737 39.000 0.035 0.000 1.139 418 F HN 0.612 nan 8.300 nan 0.000 0.479 419 S N 0.936 116.821 115.700 0.309 0.000 2.643 419 S HA 0.457 4.937 4.470 0.015 0.000 0.270 419 S C -0.616 174.090 174.600 0.178 0.000 1.166 419 S CA -1.133 57.186 58.200 0.198 0.000 0.815 419 S CB 1.418 64.698 63.200 0.132 0.000 1.139 419 S HN 0.647 nan 8.310 nan 0.000 0.472 420 N N -0.019 118.762 118.700 0.135 0.000 2.714 420 N HA -0.146 4.603 4.740 0.015 0.000 0.253 420 N C -0.839 174.731 175.510 0.100 0.000 1.024 420 N CA 0.609 53.724 53.050 0.108 0.000 0.726 420 N CB -1.596 36.934 38.487 0.073 0.000 0.908 420 N HN 0.702 nan 8.380 nan 0.000 0.542 421 I N 0.592 121.235 120.570 0.123 0.000 2.556 421 I HA 0.029 4.208 4.170 0.015 0.000 0.284 421 I C 0.717 176.884 176.117 0.083 0.000 1.114 421 I CA 0.437 61.749 61.300 0.019 0.000 1.418 421 I CB 0.497 38.522 38.000 0.042 0.000 1.394 421 I HN 0.078 nan 8.210 nan 0.000 0.552 422 K N 6.731 127.092 120.400 -0.065 0.000 2.468 422 K HA 0.583 4.912 4.320 0.015 0.000 0.252 422 K C -1.325 175.348 176.600 0.122 0.000 0.932 422 K CA -0.723 55.625 56.287 0.101 0.000 0.794 422 K CB 2.864 35.394 32.500 0.050 0.000 1.241 422 K HN 0.353 nan 8.250 nan 0.000 0.428 423 F N 0.555 120.620 119.950 0.193 0.000 2.581 423 F HA 0.718 5.255 4.527 0.015 0.000 0.311 423 F C -0.499 175.461 175.800 0.267 0.000 1.113 423 F CA -0.019 58.143 58.000 0.270 0.000 0.935 423 F CB 2.198 41.513 39.000 0.526 0.000 1.232 423 F HN 0.678 nan 8.300 nan 0.000 0.445 424 G N 3.837 112.257 108.800 -0.633 0.000 2.321 424 G HA2 0.406 4.375 3.960 0.015 0.000 0.296 424 G HA3 0.406 4.375 3.960 0.015 0.000 0.296 424 G C -3.461 171.198 174.900 -0.401 0.000 1.287 424 G CA -1.018 43.807 45.100 -0.459 0.000 0.846 424 G HN 0.415 nan 8.290 nan 0.000 0.508 425 P HA 0.295 nan 4.420 nan 0.000 0.270 425 P C 0.295 177.558 177.300 -0.060 0.000 1.223 425 P CA -0.246 62.788 63.100 -0.110 0.000 0.785 425 P CB 0.493 32.162 31.700 -0.053 0.000 0.923 426 I N 1.503 122.064 120.570 -0.016 0.000 2.821 426 I HA -0.014 4.165 4.170 0.015 0.000 0.294 426 I C 1.616 177.746 176.117 0.022 0.000 1.210 426 I CA 1.501 62.813 61.300 0.020 0.000 1.430 426 I CB -0.795 37.228 38.000 0.037 0.000 1.356 426 I HN 0.740 nan 8.210 nan 0.000 0.563 427 G N 3.853 112.679 108.800 0.044 0.000 2.157 427 G HA2 -0.307 3.663 3.960 0.015 0.000 0.248 427 G HA3 -0.307 3.663 3.960 0.015 0.000 0.248 427 G C 0.826 175.744 174.900 0.030 0.000 0.979 427 G CA 0.540 45.666 45.100 0.043 0.000 0.650 427 G HN 0.746 nan 8.290 nan 0.000 0.529 428 S N -0.782 114.929 115.700 0.018 0.000 2.497 428 S HA 0.074 4.553 4.470 0.015 0.000 0.221 428 S C 2.248 176.860 174.600 0.019 0.000 1.037 428 S CA 1.558 59.763 58.200 0.009 0.000 0.920 428 S CB -0.297 62.896 63.200 -0.012 0.000 0.800 428 S HN 1.287 nan 8.310 nan 0.000 0.505 429 T N -0.906 113.662 114.554 0.024 0.000 3.051 429 T HA 0.124 4.483 4.350 0.015 0.000 0.269 429 T C 1.727 176.451 174.700 0.040 0.000 1.127 429 T CA 1.084 63.201 62.100 0.029 0.000 1.107 429 T CB -0.790 68.087 68.868 0.015 0.000 0.898 429 T HN 0.457 nan 8.240 nan 0.000 0.517 430 G N 1.211 110.046 108.800 0.058 0.000 2.920 430 G HA2 0.084 4.054 3.960 0.015 0.000 0.208 430 G HA3 0.084 4.054 3.960 0.015 0.000 0.208 430 G C 0.551 175.471 174.900 0.034 0.000 1.159 430 G CA -0.510 44.626 45.100 0.060 0.000 0.784 430 G HN 0.419 nan 8.290 nan 0.000 0.535 431 N N 1.095 119.810 118.700 0.026 0.000 2.483 431 N HA 0.251 5.000 4.740 0.015 0.000 0.269 431 N C -2.699 172.821 175.510 0.016 0.000 1.209 431 N CA -1.418 51.642 53.050 0.017 0.000 0.969 431 N CB 0.696 39.191 38.487 0.012 0.000 1.173 431 N HN -0.132 nan 8.380 nan 0.000 0.475 432 P HA -0.024 nan 4.420 nan 0.000 0.260 432 P C -0.451 176.855 177.300 0.010 0.000 1.172 432 P CA 0.598 63.704 63.100 0.010 0.000 0.760 432 P CB 0.297 32.000 31.700 0.006 0.000 0.773 433 S N 1.905 117.612 115.700 0.012 0.000 2.564 433 S HA 0.452 4.932 4.470 0.015 0.000 0.278 433 S C 0.894 175.495 174.600 0.002 0.000 1.333 433 S CA -0.050 58.156 58.200 0.011 0.000 1.048 433 S CB 0.713 63.924 63.200 0.018 0.000 0.900 433 S HN 0.582 nan 8.310 nan 0.000 0.505 434 G N 0.000 108.795 108.800 -0.008 0.000 5.446 434 G HA2 0.000 3.969 3.960 0.015 0.000 0.244 434 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 434 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 434 G HN 0.000 nan 8.290 nan 0.000 0.925