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 1ngx_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPKF MSTSVGDRVS ITcKASQNVG TAVAWYQQKP GQSPKLLIYS DATA SEQUENCE ASNRYTGVPD RFTGSGSGTD FTLTISNMQS EDLADYFcQQ YSSYPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 -0.001 0.000 1.382 1 E CA 0.000 56.405 56.400 0.009 0.000 0.976 1 E CB 0.000 29.706 29.700 0.010 0.000 0.812 2 L N 1.865 123.077 121.223 -0.018 0.000 2.313 2 L HA 0.389 4.730 4.340 0.001 0.000 0.282 2 L C -0.958 175.897 176.870 -0.026 0.000 1.092 2 L CA -0.716 54.108 54.840 -0.027 0.000 0.831 2 L CB 1.014 43.040 42.059 -0.054 0.000 1.159 2 L HN 0.427 nan 8.230 nan 0.000 0.442 3 V N 6.332 126.242 119.914 -0.006 0.000 2.439 3 V HA 0.327 4.448 4.120 0.001 0.000 0.282 3 V C 0.300 176.398 176.094 0.008 0.000 1.039 3 V CA -0.543 61.761 62.300 0.007 0.000 0.913 3 V CB 1.526 33.363 31.823 0.023 0.000 0.983 3 V HN 0.653 nan 8.190 nan 0.000 0.460 4 M N 3.745 123.349 119.600 0.008 0.000 2.066 4 M HA 0.319 4.799 4.480 0.001 0.000 0.340 4 M C -0.029 176.302 176.300 0.051 0.000 1.053 4 M CA -0.117 55.189 55.300 0.010 0.000 0.983 4 M CB 0.902 33.479 32.600 -0.038 0.000 1.520 4 M HN 0.517 nan 8.290 nan 0.000 0.428 5 T N 3.582 118.176 114.554 0.066 0.000 2.727 5 T HA 0.294 4.644 4.350 0.001 0.000 0.298 5 T C 0.112 174.875 174.700 0.105 0.000 0.942 5 T CA -0.233 61.915 62.100 0.081 0.000 0.997 5 T CB 0.677 69.588 68.868 0.072 0.000 0.917 5 T HN 0.523 nan 8.240 nan 0.000 0.487 6 Q N 2.352 122.221 119.800 0.114 0.000 2.256 6 Q HA 0.572 4.912 4.340 0.001 0.000 0.257 6 Q C -0.527 175.549 176.000 0.128 0.000 0.936 6 Q CA -0.521 55.370 55.803 0.147 0.000 0.903 6 Q CB 1.245 30.077 28.738 0.157 0.000 1.263 6 Q HN 0.650 nan 8.270 nan 0.000 0.440 7 T N 3.697 118.334 114.554 0.138 0.000 2.923 7 T HA 0.611 4.961 4.350 0.001 0.000 0.311 7 T C -2.781 171.975 174.700 0.094 0.000 1.183 7 T CA -1.671 60.492 62.100 0.104 0.000 1.020 7 T CB 1.699 70.620 68.868 0.088 0.000 1.165 7 T HN 0.485 nan 8.240 nan 0.000 0.482 8 P HA 0.435 nan 4.420 nan 0.000 0.293 8 P C 0.071 177.423 177.300 0.086 0.000 1.304 8 P CA -0.459 62.688 63.100 0.078 0.000 0.767 8 P CB 1.290 33.033 31.700 0.072 0.000 1.247 9 K N -1.302 119.164 120.400 0.110 0.000 2.262 9 K HA 0.146 4.466 4.320 0.001 0.000 0.200 9 K C 0.432 177.138 176.600 0.177 0.000 1.049 9 K CA 0.890 57.248 56.287 0.119 0.000 0.979 9 K CB 0.077 32.649 32.500 0.120 0.000 0.773 9 K HN 0.374 nan 8.250 nan 0.000 0.474 10 F N 0.761 120.734 119.950 0.038 0.000 2.588 10 F HA 0.508 5.036 4.527 0.001 0.000 0.310 10 F C -1.470 174.361 175.800 0.051 0.000 1.082 10 F CA -1.041 56.987 58.000 0.046 0.000 0.929 10 F CB 1.837 40.863 39.000 0.044 0.000 1.254 10 F HN -0.285 nan 8.300 nan 0.000 0.455 11 M N 4.828 123.875 119.600 -0.921 0.000 2.371 11 M HA 0.459 4.939 4.480 0.001 0.000 0.287 11 M C -1.733 174.156 176.300 -0.685 0.000 1.149 11 M CA -0.413 54.566 55.300 -0.534 0.000 0.929 11 M CB 2.164 34.620 32.600 -0.241 0.000 1.683 11 M HN 0.725 nan 8.290 nan 0.000 0.470 12 S N 2.461 118.010 115.700 -0.252 0.000 2.530 12 S HA 0.765 5.235 4.470 0.001 0.000 0.322 12 S C -0.926 173.666 174.600 -0.014 0.000 1.085 12 S CA -0.481 57.685 58.200 -0.057 0.000 1.096 12 S CB 1.388 64.716 63.200 0.212 0.000 0.988 12 S HN 0.663 nan 8.310 nan 0.000 0.466 13 T N 2.613 117.147 114.554 -0.033 0.000 2.841 13 T HA 0.613 4.963 4.350 0.001 0.000 0.283 13 T C 0.183 174.862 174.700 -0.034 0.000 1.000 13 T CA -0.735 61.343 62.100 -0.037 0.000 0.977 13 T CB 1.629 70.456 68.868 -0.068 0.000 0.979 13 T HN 0.854 nan 8.240 nan 0.000 0.446 14 S N 1.480 117.160 115.700 -0.033 0.000 2.601 14 S HA 0.479 4.949 4.470 0.001 0.000 0.271 14 S C 0.665 175.231 174.600 -0.056 0.000 1.305 14 S CA -0.974 57.197 58.200 -0.047 0.000 1.022 14 S CB 0.362 63.540 63.200 -0.036 0.000 0.940 14 S HN 0.832 nan 8.310 nan 0.000 0.525 15 V N 0.543 120.419 119.914 -0.063 0.000 2.617 15 V HA 0.560 4.681 4.120 0.001 0.000 0.304 15 V C 1.428 177.488 176.094 -0.056 0.000 1.040 15 V CA 0.323 62.587 62.300 -0.060 0.000 1.149 15 V CB -0.529 31.259 31.823 -0.057 0.000 0.914 15 V HN 1.914 nan 8.190 nan 0.000 0.487 16 G N 2.681 111.443 108.800 -0.063 0.000 2.234 16 G HA2 -0.197 3.764 3.960 0.001 0.000 0.235 16 G HA3 -0.197 3.764 3.960 0.001 0.000 0.235 16 G C -0.043 174.815 174.900 -0.070 0.000 0.997 16 G CA 0.224 45.286 45.100 -0.063 0.000 0.623 16 G HN 0.857 nan 8.290 nan 0.000 0.514 17 D N 0.005 120.362 120.400 -0.071 0.000 2.383 17 D HA 0.541 5.182 4.640 0.001 0.000 0.248 17 D C 0.781 177.022 176.300 -0.099 0.000 1.170 17 D CA -0.345 53.611 54.000 -0.073 0.000 0.977 17 D CB 0.687 41.451 40.800 -0.060 0.000 1.120 17 D HN 0.420 nan 8.370 nan 0.000 0.481 18 R N 0.196 120.637 120.500 -0.099 0.000 2.428 18 R HA 0.508 4.849 4.340 0.001 0.000 0.294 18 R C -1.327 174.894 176.300 -0.132 0.000 1.000 18 R CA -0.576 55.449 56.100 -0.125 0.000 0.960 18 R CB 0.777 31.011 30.300 -0.110 0.000 1.076 18 R HN 0.143 nan 8.270 nan 0.000 0.475 19 V N 2.648 122.457 119.914 -0.175 0.000 2.495 19 V HA 0.340 4.460 4.120 0.001 0.000 0.298 19 V C -0.545 175.431 176.094 -0.196 0.000 1.031 19 V CA -0.463 61.726 62.300 -0.185 0.000 0.871 19 V CB 1.729 33.408 31.823 -0.240 0.000 0.988 19 V HN 0.804 nan 8.190 nan 0.000 0.432 20 S N 5.815 121.422 115.700 -0.155 0.000 2.659 20 S HA 0.751 5.221 4.470 0.001 0.000 0.312 20 S C -0.961 173.567 174.600 -0.121 0.000 1.114 20 S CA -0.449 57.664 58.200 -0.145 0.000 1.063 20 S CB 0.507 63.649 63.200 -0.096 0.000 0.996 20 S HN 0.541 nan 8.310 nan 0.000 0.478 21 I N 4.047 124.522 120.570 -0.158 0.000 2.509 21 I HA 0.453 4.623 4.170 0.001 0.000 0.293 21 I C 0.107 176.247 176.117 0.038 0.000 1.020 21 I CA -0.626 60.635 61.300 -0.065 0.000 1.088 21 I CB 2.557 40.498 38.000 -0.098 0.000 1.267 21 I HN 0.655 nan 8.210 nan 0.000 0.430 22 T N 1.428 116.087 114.554 0.175 0.000 2.908 22 T HA 0.653 5.004 4.350 0.001 0.000 0.290 22 T C -0.849 174.078 174.700 0.377 0.000 1.034 22 T CA -0.662 61.605 62.100 0.278 0.000 1.010 22 T CB 1.697 70.660 68.868 0.158 0.000 1.068 22 T HN 0.578 nan 8.240 nan 0.000 0.481 23 c N 2.094 120.949 118.600 0.425 0.000 2.481 23 c HA 0.802 5.372 4.570 0.001 0.000 0.324 23 c C -0.466 173.793 174.090 0.282 0.000 1.170 23 c CA -0.770 55.732 56.329 0.289 0.000 1.361 23 c CB 1.197 43.784 42.510 0.129 0.000 1.977 23 c HN 1.097 nan 8.230 nan 0.000 0.459 24 K N 2.621 123.133 120.400 0.187 0.000 2.307 24 K HA 0.757 5.078 4.320 0.001 0.000 0.263 24 K C -0.355 176.325 176.600 0.133 0.000 0.973 24 K CA -0.028 56.356 56.287 0.161 0.000 0.846 24 K CB 1.114 33.676 32.500 0.103 0.000 1.100 24 K HN 0.789 nan 8.250 nan 0.000 0.438 25 A N 2.806 125.726 122.820 0.167 0.000 2.331 25 A HA 0.298 4.619 4.320 0.001 0.000 0.283 25 A C 0.936 178.560 177.584 0.067 0.000 1.142 25 A CA 0.031 52.128 52.037 0.101 0.000 0.812 25 A CB 0.465 19.544 19.000 0.132 0.000 1.074 25 A HN 0.977 nan 8.150 nan 0.000 0.497 26 S N 1.512 117.234 115.700 0.037 0.000 2.474 26 S HA -0.013 4.457 4.470 0.001 0.000 0.235 26 S C 0.591 175.205 174.600 0.024 0.000 0.997 26 S CA 1.052 59.269 58.200 0.029 0.000 0.949 26 S CB -0.207 63.005 63.200 0.020 0.000 0.766 26 S HN 0.761 nan 8.310 nan 0.000 0.517 27 Q N 0.329 120.143 119.800 0.023 0.000 2.456 27 Q HA 0.436 4.777 4.340 0.001 0.000 0.284 27 Q C -1.215 174.802 176.000 0.030 0.000 1.061 27 Q CA -0.739 55.075 55.803 0.018 0.000 0.799 27 Q CB 1.185 29.926 28.738 0.006 0.000 1.445 27 Q HN 0.346 nan 8.270 nan 0.000 0.411 28 N N -0.119 118.596 118.700 0.026 0.000 2.447 28 N HA 0.096 4.836 4.740 0.001 0.000 0.263 28 N C 0.078 175.606 175.510 0.031 0.000 1.226 28 N CA 0.111 53.185 53.050 0.039 0.000 0.906 28 N CB 0.592 39.092 38.487 0.022 0.000 1.060 28 N HN 0.418 nan 8.380 nan 0.000 0.468 29 V N 1.391 121.346 119.914 0.068 0.000 3.159 29 V HA 0.531 4.651 4.120 0.001 0.000 0.333 29 V C 1.270 177.365 176.094 0.001 0.000 1.424 29 V CA 0.170 62.462 62.300 -0.014 0.000 1.125 29 V CB -0.592 31.163 31.823 -0.113 0.000 1.075 29 V HN 0.884 nan 8.190 nan 0.000 0.482 30 G N 2.588 111.432 108.800 0.075 0.000 2.629 30 G HA2 -0.383 3.578 3.960 0.001 0.000 0.313 30 G HA3 -0.383 3.578 3.960 0.001 0.000 0.313 30 G C 0.809 175.805 174.900 0.161 0.000 1.217 30 G CA 1.635 46.778 45.100 0.072 0.000 0.994 30 G HN 1.590 nan 8.290 nan 0.000 0.549 31 T N -2.503 112.088 114.554 0.062 0.000 3.200 31 T HA 0.674 5.025 4.350 0.001 0.000 0.284 31 T C 0.877 175.492 174.700 -0.142 0.000 1.009 31 T CA 1.189 63.346 62.100 0.095 0.000 0.907 31 T CB 0.831 69.757 68.868 0.098 0.000 1.120 31 T HN 1.878 nan 8.240 nan 0.000 0.534 32 A N 1.534 124.139 122.820 -0.358 0.000 3.051 32 A HA 0.615 4.935 4.320 0.001 0.000 0.257 32 A C 0.039 176.912 177.584 -1.183 0.000 1.785 32 A CA -0.288 51.195 52.037 -0.923 0.000 1.420 32 A CB -0.772 17.705 19.000 -0.871 0.000 1.063 32 A HN 0.446 nan 8.150 nan 0.000 0.630 33 V N 0.194 119.679 119.914 -0.715 0.000 2.789 33 V HA 0.796 4.916 4.120 0.001 0.000 0.311 33 V C 0.187 176.212 176.094 -0.115 0.000 1.073 33 V CA -0.199 61.758 62.300 -0.572 0.000 0.921 33 V CB 1.834 33.053 31.823 -1.006 0.000 1.009 33 V HN 0.815 nan 8.190 nan 0.000 0.426 34 A N 3.060 125.843 122.820 -0.063 0.000 2.469 34 A HA 0.930 5.250 4.320 0.001 0.000 0.299 34 A C -2.023 175.430 177.584 -0.219 0.000 1.098 34 A CA -0.574 51.465 52.037 0.004 0.000 0.737 34 A CB 1.388 20.445 19.000 0.095 0.000 1.312 34 A HN 0.788 nan 8.150 nan 0.000 0.414 35 W N 0.103 121.338 121.300 -0.108 0.000 2.702 35 W HA 0.672 5.333 4.660 0.001 0.000 0.331 35 W C -1.238 175.166 176.519 -0.192 0.000 1.049 35 W CA 0.051 57.408 57.345 0.020 0.000 1.230 35 W CB 1.637 31.150 29.460 0.089 0.000 1.408 35 W HN 0.621 nan 8.180 nan 0.000 0.492 36 Y N 1.069 121.639 120.300 0.450 0.000 2.524 36 Y HA 0.448 4.999 4.550 0.001 0.000 0.344 36 Y C -0.137 175.940 175.900 0.294 0.000 1.012 36 Y CA -1.432 56.837 58.100 0.281 0.000 1.068 36 Y CB 2.124 40.687 38.460 0.172 0.000 1.249 36 Y HN 0.300 nan 8.280 nan 0.000 0.468 37 Q N 2.360 122.300 119.800 0.234 0.000 2.321 37 Q HA 0.369 4.709 4.340 0.001 0.000 0.270 37 Q C -1.661 174.306 176.000 -0.056 0.000 1.032 37 Q CA -0.870 54.886 55.803 -0.080 0.000 0.784 37 Q CB 1.895 30.554 28.738 -0.132 0.000 1.264 37 Q HN 0.816 nan 8.270 nan 0.000 0.448 38 Q N 4.141 123.889 119.800 -0.087 0.000 2.363 38 Q HA 0.353 4.693 4.340 0.001 0.000 0.265 38 Q C -1.327 174.639 176.000 -0.057 0.000 1.032 38 Q CA -0.495 55.295 55.803 -0.023 0.000 0.746 38 Q CB 1.254 30.031 28.738 0.064 0.000 1.237 38 Q HN 0.494 nan 8.270 nan 0.000 0.475 39 K N 3.862 124.229 120.400 -0.055 0.000 2.126 39 K HA 0.378 4.698 4.320 0.001 0.000 0.257 39 K C -2.287 174.307 176.600 -0.010 0.000 1.007 39 K CA -1.848 54.417 56.287 -0.036 0.000 0.928 39 K CB 0.612 33.097 32.500 -0.025 0.000 1.013 39 K HN 0.510 nan 8.250 nan 0.000 0.473 40 P HA -0.145 nan 4.420 nan 0.000 0.261 40 P C 0.474 177.777 177.300 0.005 0.000 1.173 40 P CA 0.898 64.007 63.100 0.015 0.000 0.760 40 P CB 0.270 31.984 31.700 0.024 0.000 0.783 41 G N 1.633 110.436 108.800 0.004 0.000 2.166 41 G HA2 -0.207 3.753 3.960 0.001 0.000 0.260 41 G HA3 -0.207 3.753 3.960 0.001 0.000 0.260 41 G C 0.075 174.966 174.900 -0.014 0.000 0.986 41 G CA 0.084 45.182 45.100 -0.004 0.000 0.683 41 G HN 0.639 nan 8.290 nan 0.000 0.527 42 Q N -0.295 119.494 119.800 -0.019 0.000 2.445 42 Q HA 0.718 5.058 4.340 0.001 0.000 0.281 42 Q C -0.039 175.935 176.000 -0.044 0.000 1.101 42 Q CA -0.581 55.205 55.803 -0.028 0.000 0.833 42 Q CB 1.483 30.206 28.738 -0.025 0.000 1.416 42 Q HN 0.197 nan 8.270 nan 0.000 0.451 43 S N 1.383 117.052 115.700 -0.052 0.000 2.632 43 S HA 0.518 4.989 4.470 0.001 0.000 0.271 43 S C -2.252 172.304 174.600 -0.074 0.000 1.260 43 S CA -0.916 57.238 58.200 -0.077 0.000 1.010 43 S CB 0.445 63.600 63.200 -0.075 0.000 0.965 43 S HN 0.326 nan 8.310 nan 0.000 0.534 44 P HA 0.176 nan 4.420 nan 0.000 0.268 44 P C -0.782 176.529 177.300 0.018 0.000 1.205 44 P CA -0.109 62.954 63.100 -0.061 0.000 0.771 44 P CB 0.373 31.955 31.700 -0.197 0.000 0.858 45 K N 2.939 123.382 120.400 0.071 0.000 2.292 45 K HA 0.397 4.718 4.320 0.001 0.000 0.257 45 K C -0.986 175.642 176.600 0.046 0.000 0.940 45 K CA -1.001 55.300 56.287 0.023 0.000 0.811 45 K CB 0.838 33.313 32.500 -0.041 0.000 1.120 45 K HN 0.245 nan 8.250 nan 0.000 0.428 46 L N 6.075 127.241 121.223 -0.095 0.000 2.418 46 L HA 0.151 4.492 4.340 0.001 0.000 0.274 46 L C -0.013 176.718 176.870 -0.232 0.000 1.135 46 L CA 0.505 55.155 54.840 -0.316 0.000 0.870 46 L CB 0.419 42.223 42.059 -0.424 0.000 1.154 46 L HN 0.872 nan 8.230 nan 0.000 0.462 47 L N 5.092 126.224 121.223 -0.152 0.000 2.347 47 L HA 0.296 4.636 4.340 0.001 0.000 0.196 47 L C 0.008 176.938 176.870 0.100 0.000 1.072 47 L CA 0.061 54.877 54.840 -0.040 0.000 0.817 47 L CB 0.112 42.126 42.059 -0.076 0.000 1.029 47 L HN 0.444 nan 8.230 nan 0.000 0.478 48 I N -0.193 120.453 120.570 0.128 0.000 2.545 48 I HA 0.300 4.470 4.170 0.001 0.000 0.292 48 I C -0.975 175.276 176.117 0.224 0.000 1.040 48 I CA -0.670 60.746 61.300 0.194 0.000 1.068 48 I CB 1.655 39.821 38.000 0.276 0.000 1.251 48 I HN 0.022 nan 8.210 nan 0.000 0.424 49 Y N 1.709 122.093 120.300 0.140 0.000 2.570 49 Y HA 0.586 5.136 4.550 0.001 0.000 0.345 49 Y C 0.760 176.771 175.900 0.185 0.000 1.014 49 Y CA -1.705 56.484 58.100 0.149 0.000 1.063 49 Y CB 1.285 39.820 38.460 0.124 0.000 1.272 49 Y HN 0.638 nan 8.280 nan 0.000 0.477 50 S N 1.072 116.978 115.700 0.343 0.000 3.549 50 S HA -0.158 4.313 4.470 0.001 0.000 0.366 50 S C 1.074 175.712 174.600 0.065 0.000 1.012 50 S CA 1.447 59.757 58.200 0.183 0.000 1.141 50 S CB -1.682 61.627 63.200 0.181 0.000 0.910 50 S HN 2.537 nan 8.310 nan 0.000 0.471 51 A N -1.006 121.871 122.820 0.095 0.000 2.617 51 A HA -0.322 3.998 4.320 0.001 0.000 0.236 51 A C 1.618 179.321 177.584 0.198 0.000 0.514 51 A CA 2.394 54.547 52.037 0.193 0.000 1.126 51 A CB -2.540 16.623 19.000 0.273 0.000 1.393 51 A HN 2.207 nan 8.150 nan 0.000 0.693 52 S N -1.108 114.628 115.700 0.060 0.000 2.787 52 S HA 0.364 4.834 4.470 0.001 0.000 0.255 52 S C -0.132 174.415 174.600 -0.089 0.000 1.051 52 S CA 0.404 58.615 58.200 0.018 0.000 1.124 52 S CB -0.302 62.913 63.200 0.024 0.000 1.104 52 S HN 0.658 nan 8.310 nan 0.000 0.623 53 N N 2.467 121.005 118.700 -0.271 0.000 2.419 53 N HA 0.369 5.109 4.740 0.001 0.000 0.264 53 N C -0.635 174.679 175.510 -0.326 0.000 1.031 53 N CA -0.469 52.304 53.050 -0.461 0.000 0.951 53 N CB 0.689 38.533 38.487 -1.072 0.000 1.101 53 N HN 0.221 nan 8.380 nan 0.000 0.488 54 R N 1.704 122.156 120.500 -0.079 0.000 2.389 54 R HA 0.109 4.450 4.340 0.001 0.000 0.295 54 R C -0.414 176.018 176.300 0.220 0.000 1.075 54 R CA -0.469 55.681 56.100 0.083 0.000 1.005 54 R CB 0.414 30.765 30.300 0.084 0.000 0.987 54 R HN 0.546 nan 8.270 nan 0.000 0.452 55 Y N 1.764 122.185 120.300 0.202 0.000 2.457 55 Y HA -0.071 4.479 4.550 0.001 0.000 0.341 55 Y C 0.464 176.439 175.900 0.124 0.000 1.240 55 Y CA 0.588 58.825 58.100 0.228 0.000 1.437 55 Y CB 0.797 39.332 38.460 0.126 0.000 1.328 55 Y HN 0.541 nan 8.280 nan 0.000 0.588 56 T N 4.682 119.029 114.554 -0.345 0.000 2.905 56 T HA 0.281 4.632 4.350 0.001 0.000 0.299 56 T C 1.028 175.758 174.700 0.050 0.000 1.024 56 T CA 1.543 63.550 62.100 -0.154 0.000 1.151 56 T CB -0.252 68.455 68.868 -0.268 0.000 0.987 56 T HN 1.106 nan 8.240 nan 0.000 0.535 57 G N 1.891 110.728 108.800 0.062 0.000 2.284 57 G HA2 -0.284 3.677 3.960 0.001 0.000 0.230 57 G HA3 -0.284 3.677 3.960 0.001 0.000 0.230 57 G C 0.356 175.320 174.900 0.107 0.000 1.021 57 G CA -0.108 45.046 45.100 0.089 0.000 0.619 57 G HN 1.449 nan 8.290 nan 0.000 0.510 58 V N 0.919 120.910 119.914 0.129 0.000 2.521 58 V HA 0.600 4.720 4.120 0.001 0.000 0.286 58 V C -0.812 175.383 176.094 0.167 0.000 1.034 58 V CA -1.472 60.902 62.300 0.122 0.000 1.045 58 V CB 0.639 32.519 31.823 0.095 0.000 0.974 58 V HN 0.386 nan 8.190 nan 0.000 0.480 59 P HA 0.130 nan 4.420 nan 0.000 0.269 59 P C 0.053 177.472 177.300 0.199 0.000 1.215 59 P CA 0.136 63.358 63.100 0.205 0.000 0.780 59 P CB 0.684 32.514 31.700 0.216 0.000 0.898 60 D N 1.228 121.685 120.400 0.095 0.000 2.311 60 D HA -0.184 4.456 4.640 0.001 0.000 0.212 60 D C 1.490 177.790 176.300 -0.001 0.000 0.972 60 D CA 1.073 55.103 54.000 0.049 0.000 0.887 60 D CB -0.477 40.332 40.800 0.016 0.000 0.915 60 D HN 0.338 nan 8.370 nan 0.000 0.497 61 R N -0.518 119.950 120.500 -0.053 0.000 2.152 61 R HA -0.015 4.326 4.340 0.001 0.000 0.232 61 R C -0.004 176.072 176.300 -0.374 0.000 1.117 61 R CA 0.473 56.423 56.100 -0.249 0.000 0.981 61 R CB -0.354 29.708 30.300 -0.397 0.000 0.870 61 R HN 0.254 nan 8.270 nan 0.000 0.451 62 F N 0.734 120.653 119.950 -0.052 0.000 2.391 62 F HA 0.216 4.744 4.527 0.001 0.000 0.359 62 F C 0.243 175.991 175.800 -0.086 0.000 1.122 62 F CA -0.081 57.870 58.000 -0.082 0.000 1.120 62 F CB 1.684 40.665 39.000 -0.033 0.000 1.142 62 F HN -0.291 nan 8.300 nan 0.000 0.483 63 T N 2.349 116.902 114.554 -0.001 0.000 2.841 63 T HA 0.609 4.959 4.350 0.001 0.000 0.285 63 T C 0.030 174.673 174.700 -0.095 0.000 0.991 63 T CA -0.910 61.170 62.100 -0.034 0.000 0.966 63 T CB 1.593 70.425 68.868 -0.060 0.000 0.962 63 T HN 0.762 nan 8.240 nan 0.000 0.438 64 G N 1.635 110.411 108.800 -0.040 0.000 2.379 64 G HA2 0.656 4.616 3.960 0.001 0.000 0.327 64 G HA3 0.656 4.616 3.960 0.001 0.000 0.327 64 G C -0.503 174.438 174.900 0.068 0.000 1.145 64 G CA -0.603 44.490 45.100 -0.013 0.000 0.905 64 G HN 0.875 nan 8.290 nan 0.000 0.466 65 S N -0.015 115.759 115.700 0.123 0.000 2.638 65 S HA 0.948 5.419 4.470 0.001 0.000 0.274 65 S C -0.095 174.602 174.600 0.162 0.000 1.157 65 S CA -0.106 58.158 58.200 0.107 0.000 0.826 65 S CB 1.743 64.957 63.200 0.024 0.000 1.139 65 S HN 2.556 nan 8.310 nan 0.000 0.474 66 G N 0.073 108.899 108.800 0.043 0.000 2.570 66 G HA2 0.445 4.405 3.960 0.001 0.000 0.686 66 G HA3 0.445 4.405 3.960 0.001 0.000 0.686 66 G C -0.552 174.216 174.900 -0.220 0.000 1.257 66 G CA -0.063 44.943 45.100 -0.157 0.000 0.846 66 G HN 2.356 nan 8.290 nan 0.000 0.627 67 S N -0.651 114.739 115.700 -0.517 0.000 2.587 67 S HA 0.995 5.465 4.470 0.001 0.000 0.269 67 S C 1.055 175.414 174.600 -0.402 0.000 1.154 67 S CA 0.704 58.729 58.200 -0.291 0.000 0.824 67 S CB 1.397 64.558 63.200 -0.065 0.000 1.118 67 S HN 3.112 nan 8.310 nan 0.000 0.462 68 G N 1.526 110.274 108.800 -0.086 0.000 3.487 68 G HA2 -0.334 3.627 3.960 0.001 0.000 0.295 68 G HA3 -0.334 3.627 3.960 0.001 0.000 0.295 68 G C 0.891 175.805 174.900 0.022 0.000 1.454 68 G CA 1.479 46.554 45.100 -0.042 0.000 1.039 68 G HN 2.252 nan 8.290 nan 0.000 0.624 69 T N -2.529 111.955 114.554 -0.115 0.000 2.958 69 T HA 0.380 4.730 4.350 0.001 0.000 0.256 69 T C -0.000 174.665 174.700 -0.059 0.000 0.983 69 T CA 1.051 63.173 62.100 0.037 0.000 0.924 69 T CB 0.686 69.571 68.868 0.028 0.000 1.136 69 T HN 0.459 nan 8.240 nan 0.000 0.506 70 D N 1.428 121.592 120.400 -0.393 0.000 2.349 70 D HA 0.526 5.166 4.640 0.001 0.000 0.232 70 D C -1.255 174.692 176.300 -0.588 0.000 1.071 70 D CA -0.247 53.578 54.000 -0.292 0.000 0.832 70 D CB 1.158 41.858 40.800 -0.166 0.000 1.086 70 D HN 0.259 nan 8.370 nan 0.000 0.504 71 F N 0.291 120.320 119.950 0.131 0.000 2.561 71 F HA 0.490 5.017 4.527 0.001 0.000 0.321 71 F C 0.675 176.671 175.800 0.327 0.000 1.065 71 F CA -0.576 57.564 58.000 0.233 0.000 0.934 71 F CB 2.268 41.428 39.000 0.266 0.000 1.215 71 F HN -0.086 nan 8.300 nan 0.000 0.471 72 T N 2.817 117.633 114.554 0.437 0.000 2.912 72 T HA 0.569 4.920 4.350 0.001 0.000 0.299 72 T C -1.818 172.762 174.700 -0.200 0.000 1.052 72 T CA -0.512 61.677 62.100 0.149 0.000 0.996 72 T CB 1.972 70.854 68.868 0.024 0.000 1.070 72 T HN 0.455 nan 8.240 nan 0.000 0.465 73 L N 2.683 123.504 121.223 -0.671 0.000 2.325 73 L HA 0.735 5.075 4.340 0.001 0.000 0.281 73 L C -0.683 175.878 176.870 -0.515 0.000 1.004 73 L CA 0.115 54.369 54.840 -0.976 0.000 0.823 73 L CB 1.638 42.612 42.059 -1.808 0.000 1.236 73 L HN 0.665 nan 8.230 nan 0.000 0.415 74 T N 6.452 120.796 114.554 -0.350 0.000 2.807 74 T HA 0.631 4.981 4.350 0.001 0.000 0.279 74 T C -0.305 174.224 174.700 -0.286 0.000 0.993 74 T CA -0.128 61.811 62.100 -0.268 0.000 0.970 74 T CB 1.012 69.768 68.868 -0.187 0.000 0.950 74 T HN 0.435 nan 8.240 nan 0.000 0.441 75 I N 3.346 123.717 120.570 -0.332 0.000 2.411 75 I HA 0.341 4.511 4.170 0.001 0.000 0.284 75 I C 0.550 176.455 176.117 -0.353 0.000 1.012 75 I CA -0.704 60.320 61.300 -0.461 0.000 1.119 75 I CB 1.510 39.197 38.000 -0.522 0.000 1.261 75 I HN 0.641 nan 8.210 nan 0.000 0.448 76 S N 3.979 119.478 115.700 -0.334 0.000 2.687 76 S HA 0.385 4.855 4.470 0.001 0.000 0.283 76 S C 0.479 174.945 174.600 -0.224 0.000 1.170 76 S CA -0.621 57.441 58.200 -0.229 0.000 1.008 76 S CB 1.362 64.458 63.200 -0.173 0.000 1.026 76 S HN 0.747 nan 8.310 nan 0.000 0.541 77 N N -0.316 118.290 118.700 -0.157 0.000 2.705 77 N HA -0.196 4.544 4.740 0.001 0.000 0.255 77 N C -0.360 175.066 175.510 -0.139 0.000 1.008 77 N CA 0.546 53.520 53.050 -0.127 0.000 0.742 77 N CB -1.519 36.903 38.487 -0.109 0.000 0.906 77 N HN 0.849 nan 8.380 nan 0.000 0.541 78 M N 0.880 120.394 119.600 -0.143 0.000 2.243 78 M HA -0.044 4.436 4.480 0.001 0.000 0.365 78 M C 0.082 176.335 176.300 -0.078 0.000 1.327 78 M CA 0.944 56.169 55.300 -0.126 0.000 0.918 78 M CB 0.409 32.946 32.600 -0.105 0.000 1.894 78 M HN 0.183 nan 8.290 nan 0.000 0.473 79 Q N 2.561 122.331 119.800 -0.050 0.000 2.257 79 Q HA 0.333 4.673 4.340 0.001 0.000 0.262 79 Q C 1.086 177.083 176.000 -0.005 0.000 0.997 79 Q CA 0.363 56.153 55.803 -0.021 0.000 0.873 79 Q CB 1.484 30.224 28.738 0.004 0.000 1.312 79 Q HN 0.946 nan 8.270 nan 0.000 0.450 80 S N 0.839 116.530 115.700 -0.015 0.000 2.419 80 S HA -0.202 4.268 4.470 0.001 0.000 0.235 80 S C 0.874 175.476 174.600 0.002 0.000 1.019 80 S CA 1.625 59.812 58.200 -0.022 0.000 0.982 80 S CB -0.006 63.171 63.200 -0.038 0.000 0.789 80 S HN 0.586 nan 8.310 nan 0.000 0.490 81 E N 1.255 121.470 120.200 0.024 0.000 2.502 81 E HA 0.085 4.435 4.350 0.001 0.000 0.194 81 E C 0.828 177.482 176.600 0.090 0.000 1.062 81 E CA 0.526 56.952 56.400 0.044 0.000 0.867 81 E CB -0.131 29.597 29.700 0.046 0.000 0.888 81 E HN 0.533 nan 8.360 nan 0.000 0.510 82 D N 0.376 120.848 120.400 0.120 0.000 2.349 82 D HA 0.003 4.643 4.640 0.001 0.000 0.224 82 D C 0.279 176.719 176.300 0.233 0.000 1.029 82 D CA 0.056 54.194 54.000 0.229 0.000 0.879 82 D CB -0.177 40.758 40.800 0.225 0.000 0.906 82 D HN 0.207 nan 8.370 nan 0.000 0.528 83 L N -0.425 120.873 121.223 0.124 0.000 2.490 83 L HA 0.453 4.793 4.340 0.001 0.000 0.274 83 L C 0.064 176.977 176.870 0.072 0.000 1.201 83 L CA -0.287 54.615 54.840 0.104 0.000 0.869 83 L CB 0.328 42.416 42.059 0.048 0.000 1.123 83 L HN -0.041 nan 8.230 nan 0.000 0.484 84 A N 1.816 124.666 122.820 0.049 0.000 2.330 84 A HA 0.463 4.783 4.320 0.001 0.000 0.294 84 A C -1.732 175.761 177.584 -0.152 0.000 1.004 84 A CA -0.746 51.234 52.037 -0.096 0.000 0.569 84 A CB -0.138 18.706 19.000 -0.260 0.000 1.464 84 A HN 0.685 nan 8.150 nan 0.000 0.565 85 D N 0.322 120.607 120.400 -0.190 0.000 2.193 85 D HA 0.617 5.257 4.640 0.001 0.000 0.244 85 D C -1.433 174.675 176.300 -0.318 0.000 1.064 85 D CA 0.733 54.629 54.000 -0.173 0.000 0.845 85 D CB 0.861 41.675 40.800 0.024 0.000 1.148 85 D HN 0.352 nan 8.370 nan 0.000 0.464 86 Y N 1.411 121.632 120.300 -0.132 0.000 2.364 86 Y HA 0.484 5.034 4.550 0.001 0.000 0.340 86 Y C -0.347 175.532 175.900 -0.034 0.000 0.975 86 Y CA -0.809 57.353 58.100 0.104 0.000 1.089 86 Y CB 1.160 39.713 38.460 0.155 0.000 1.192 86 Y HN 0.166 nan 8.280 nan 0.000 0.454 87 F N 1.628 121.850 119.950 0.453 0.000 2.576 87 F HA 0.641 5.168 4.527 0.000 0.000 0.313 87 F C -0.052 175.948 175.800 0.333 0.000 1.078 87 F CA -1.460 56.748 58.000 0.347 0.000 0.921 87 F CB 1.098 40.211 39.000 0.190 0.000 1.232 87 F HN 0.568 nan 8.300 nan 0.000 0.459 88 c N 0.755 119.462 118.600 0.178 0.000 2.423 88 c HA 0.916 5.486 4.570 0.001 0.000 0.378 88 c C -0.635 173.437 174.090 -0.029 0.000 1.244 88 c CA -0.517 55.568 56.329 -0.407 0.000 1.978 88 c CB 1.554 43.366 42.510 -1.162 0.000 2.252 88 c HN 0.949 nan 8.230 nan 0.000 0.526 89 Q N 0.376 120.057 119.800 -0.197 0.000 2.391 89 Q HA 0.404 4.744 4.340 0.001 0.000 0.279 89 Q C -0.706 175.109 176.000 -0.308 0.000 1.028 89 Q CA -0.255 55.410 55.803 -0.230 0.000 0.836 89 Q CB 2.036 30.730 28.738 -0.073 0.000 1.414 89 Q HN 0.903 nan 8.270 nan 0.000 0.397 90 Q N 1.252 120.840 119.800 -0.352 0.000 2.217 90 Q HA 0.048 4.388 4.340 0.001 0.000 0.217 90 Q C 0.104 175.844 176.000 -0.433 0.000 0.844 90 Q CA 0.634 56.189 55.803 -0.413 0.000 0.957 90 Q CB -0.641 27.879 28.738 -0.364 0.000 1.127 90 Q HN 0.706 nan 8.270 nan 0.000 0.503 91 Y N -0.426 119.666 120.300 -0.345 0.000 3.041 91 Y HA -0.368 4.182 4.550 0.000 0.000 0.225 91 Y C 1.218 176.927 175.900 -0.319 0.000 1.068 91 Y CA 0.784 58.678 58.100 -0.343 0.000 1.239 91 Y CB -1.890 36.423 38.460 -0.244 0.000 1.137 91 Y HN 0.285 nan 8.280 nan 0.000 0.649 92 S N -0.849 114.639 115.700 -0.354 0.000 2.427 92 S HA 0.098 4.568 4.470 0.001 0.000 0.224 92 S C 0.887 175.353 174.600 -0.223 0.000 1.047 92 S CA 0.233 58.274 58.200 -0.266 0.000 0.953 92 S CB -0.076 62.984 63.200 -0.233 0.000 0.824 92 S HN 0.613 nan 8.310 nan 0.000 0.502 93 S N -0.204 115.350 115.700 -0.244 0.000 2.503 93 S HA 0.648 5.118 4.470 0.001 0.000 0.301 93 S C -1.593 172.852 174.600 -0.259 0.000 1.087 93 S CA -0.640 57.458 58.200 -0.170 0.000 1.042 93 S CB 0.634 63.784 63.200 -0.084 0.000 1.043 93 S HN 0.378 nan 8.310 nan 0.000 0.489 94 Y N 3.693 123.982 120.300 -0.019 0.000 2.323 94 Y HA 0.458 5.008 4.550 0.000 0.000 0.331 94 Y C -1.345 174.545 175.900 -0.018 0.000 1.092 94 Y CA -1.600 56.489 58.100 -0.018 0.000 1.150 94 Y CB 0.722 39.177 38.460 -0.008 0.000 1.200 94 Y HN 0.580 nan 8.280 nan 0.000 0.472 95 P HA 0.132 nan 4.420 nan 0.000 0.274 95 P C -1.002 176.272 177.300 -0.043 0.000 1.231 95 P CA -0.488 62.685 63.100 0.121 0.000 0.790 95 P CB 1.079 32.830 31.700 0.084 0.000 0.951 96 L N 2.185 123.348 121.223 -0.099 0.000 2.490 96 L HA 0.211 4.551 4.340 0.001 0.000 0.274 96 L C 1.293 177.998 176.870 -0.275 0.000 1.201 96 L CA 1.103 55.790 54.840 -0.254 0.000 0.869 96 L CB -0.356 41.552 42.059 -0.251 0.000 1.123 96 L HN 0.641 nan 8.230 nan 0.000 0.484 97 T N -0.319 114.007 114.554 -0.380 0.000 2.906 97 T HA 0.759 5.109 4.350 0.001 0.000 0.295 97 T C -0.532 173.858 174.700 -0.516 0.000 1.075 97 T CA -0.718 61.196 62.100 -0.309 0.000 1.005 97 T CB 1.328 70.120 68.868 -0.127 0.000 1.136 97 T HN 0.073 nan 8.240 nan 0.000 0.498 98 F N -0.121 119.806 119.950 -0.038 0.000 2.579 98 F HA 0.717 5.245 4.527 0.000 0.000 0.324 98 F C 1.121 176.938 175.800 0.028 0.000 1.058 98 F CA -0.751 57.237 58.000 -0.020 0.000 0.944 98 F CB 1.774 40.750 39.000 -0.039 0.000 1.245 98 F HN 1.011 nan 8.300 nan 0.000 0.477 99 G N -0.086 108.871 108.800 0.262 0.000 2.599 99 G HA2 0.389 4.349 3.960 0.001 0.000 0.264 99 G HA3 0.389 4.349 3.960 0.001 0.000 0.264 99 G C 0.938 176.010 174.900 0.287 0.000 1.200 99 G CA -0.245 44.973 45.100 0.196 0.000 0.896 99 G HN 0.941 nan 8.290 nan 0.000 0.536 100 G N -1.097 107.824 108.800 0.201 0.000 2.509 100 G HA2 0.442 4.402 3.960 0.001 0.000 0.218 100 G HA3 0.442 4.402 3.960 0.001 0.000 0.218 100 G C 1.027 176.022 174.900 0.159 0.000 1.124 100 G CA 1.001 46.219 45.100 0.197 0.000 0.776 100 G HN 2.005 nan 8.290 nan 0.000 0.547 101 G N -2.131 106.677 108.800 0.014 0.000 2.663 101 G HA2 0.182 4.143 3.960 0.001 0.000 0.686 101 G HA3 0.182 4.143 3.960 0.001 0.000 0.686 101 G C -0.617 174.132 174.900 -0.252 0.000 1.246 101 G CA -0.365 44.415 45.100 -0.533 0.000 0.795 101 G HN 0.654 nan 8.290 nan 0.000 0.627 102 T N 1.341 115.739 114.554 -0.262 0.000 2.881 102 T HA 0.524 4.874 4.350 0.001 0.000 0.291 102 T C 0.079 174.751 174.700 -0.046 0.000 0.990 102 T CA -0.609 61.459 62.100 -0.052 0.000 0.976 102 T CB 1.670 70.568 68.868 0.051 0.000 0.970 102 T HN 0.704 nan 8.240 nan 0.000 0.438 103 K N 3.402 123.794 120.400 -0.014 0.000 2.267 103 K HA 0.509 4.829 4.320 0.001 0.000 0.282 103 K C -0.822 175.700 176.600 -0.131 0.000 1.078 103 K CA -0.475 55.814 56.287 0.003 0.000 0.903 103 K CB 0.454 33.038 32.500 0.141 0.000 1.111 103 K HN 0.334 nan 8.250 nan 0.000 0.475 104 V N 5.127 125.027 119.914 -0.024 0.000 2.350 104 V HA 0.200 4.320 4.120 0.001 0.000 0.276 104 V C 0.049 176.108 176.094 -0.058 0.000 1.028 104 V CA -0.585 61.669 62.300 -0.077 0.000 0.860 104 V CB 1.042 32.937 31.823 0.120 0.000 0.990 104 V HN 0.822 nan 8.190 nan 0.000 0.453 105 E N 5.226 125.327 120.200 -0.165 0.000 2.222 105 E HA 0.462 4.812 4.350 0.001 0.000 0.267 105 E C -1.191 175.425 176.600 0.028 0.000 0.963 105 E CA -0.901 55.511 56.400 0.021 0.000 0.837 105 E CB 1.725 31.536 29.700 0.185 0.000 1.183 105 E HN 0.427 nan 8.360 nan 0.000 0.403 106 I N 3.214 123.815 120.570 0.051 0.000 2.342 106 I HA 0.185 4.355 4.170 0.001 0.000 0.291 106 I C 0.319 176.415 176.117 -0.034 0.000 1.010 106 I CA -0.225 61.065 61.300 -0.017 0.000 1.308 106 I CB 0.905 38.863 38.000 -0.071 0.000 1.400 106 I HN 0.542 nan 8.210 nan 0.000 0.488 107 K N 8.016 128.384 120.400 -0.053 0.000 2.234 107 K HA 0.530 4.851 4.320 0.001 0.000 0.277 107 K C -0.304 176.130 176.600 -0.278 0.000 1.038 107 K CA -0.511 55.725 56.287 -0.084 0.000 0.888 107 K CB 1.169 33.708 32.500 0.064 0.000 1.091 107 K HN 0.773 nan 8.250 nan 0.000 0.467 108 R N 0.578 120.689 120.500 -0.647 0.000 2.987 108 R HA 0.398 4.738 4.340 0.001 0.000 0.248 108 R C -0.701 175.440 176.300 -0.265 0.000 1.264 108 R CA -0.958 54.880 56.100 -0.437 0.000 1.026 108 R CB 0.208 30.230 30.300 -0.463 0.000 1.286 108 R HN 0.536 nan 8.270 nan 0.000 0.483 109 T N -0.895 113.602 114.554 -0.095 0.000 2.900 109 T HA 0.258 4.608 4.350 0.001 0.000 0.307 109 T C 0.937 175.742 174.700 0.176 0.000 1.065 109 T CA -0.544 61.585 62.100 0.048 0.000 1.105 109 T CB 0.665 69.555 68.868 0.038 0.000 0.979 109 T HN 0.617 nan 8.240 nan 0.000 0.544 110 V N -0.377 119.688 119.914 0.252 0.000 2.763 110 V HA 0.597 4.718 4.120 0.001 0.000 0.306 110 V C 0.259 176.524 176.094 0.285 0.000 1.059 110 V CA -0.598 61.909 62.300 0.346 0.000 1.138 110 V CB -0.596 31.374 31.823 0.246 0.000 0.940 110 V HN 1.366 nan 8.190 nan 0.000 0.489 111 A N 4.067 127.101 122.820 0.357 0.000 2.375 111 A HA 0.882 5.202 4.320 0.001 0.000 0.295 111 A C 0.073 177.788 177.584 0.219 0.000 1.066 111 A CA -0.256 51.929 52.037 0.246 0.000 0.722 111 A CB 1.172 20.302 19.000 0.217 0.000 1.206 111 A HN 2.178 nan 8.150 nan 0.000 0.435 112 A N 4.305 127.201 122.820 0.126 0.000 2.425 112 A HA 0.687 5.007 4.320 0.001 0.000 0.249 112 A C -2.125 175.431 177.584 -0.048 0.000 1.084 112 A CA -1.144 50.894 52.037 0.003 0.000 0.781 112 A CB -0.281 18.739 19.000 0.033 0.000 1.019 112 A HN 0.614 nan 8.150 nan 0.000 0.490 113 P HA 0.216 nan 4.420 nan 0.000 0.277 113 P C -0.561 176.706 177.300 -0.054 0.000 1.240 113 P CA -0.227 62.833 63.100 -0.068 0.000 0.798 113 P CB 1.071 32.550 31.700 -0.367 0.000 0.979 114 S N 0.705 116.425 115.700 0.033 0.000 2.429 114 S HA 0.354 4.824 4.470 0.001 0.000 0.302 114 S C 0.068 174.572 174.600 -0.160 0.000 1.115 114 S CA -0.582 57.576 58.200 -0.070 0.000 1.095 114 S CB 0.556 63.804 63.200 0.081 0.000 0.987 114 S HN 0.185 nan 8.310 nan 0.000 0.474 115 V N 4.555 124.221 119.914 -0.413 0.000 2.532 115 V HA 0.628 4.749 4.120 0.001 0.000 0.295 115 V C -0.858 174.804 176.094 -0.720 0.000 1.041 115 V CA -0.509 61.569 62.300 -0.370 0.000 0.926 115 V CB 0.737 32.402 31.823 -0.264 0.000 0.992 115 V HN 0.761 nan 8.190 nan 0.000 0.457 116 F N 3.794 123.675 119.950 -0.114 0.000 2.591 116 F HA 0.658 5.185 4.527 0.000 0.000 0.309 116 F C -0.323 175.266 175.800 -0.352 0.000 1.098 116 F CA -0.552 57.297 58.000 -0.251 0.000 0.937 116 F CB 1.897 40.721 39.000 -0.293 0.000 1.250 116 F HN 0.326 nan 8.300 nan 0.000 0.447 117 I N 2.403 122.823 120.570 -0.250 0.000 2.569 117 I HA 0.635 4.806 4.170 0.001 0.000 0.296 117 I C -1.761 174.139 176.117 -0.363 0.000 1.028 117 I CA -0.754 60.476 61.300 -0.117 0.000 1.082 117 I CB 1.530 39.628 38.000 0.163 0.000 1.264 117 I HN 0.458 nan 8.210 nan 0.000 0.429 118 F N 6.737 126.840 119.950 0.255 0.000 2.518 118 F HA 0.567 5.094 4.527 0.001 0.000 0.323 118 F C -2.348 173.425 175.800 -0.044 0.000 1.129 118 F CA -2.259 55.786 58.000 0.074 0.000 0.920 118 F CB 1.330 40.367 39.000 0.061 0.000 1.160 118 F HN 0.236 nan 8.300 nan 0.000 0.440 119 P HA 0.238 nan 4.420 nan 0.000 0.276 119 P C -2.523 174.636 177.300 -0.235 0.000 1.252 119 P CA -1.252 61.481 63.100 -0.612 0.000 0.802 119 P CB 0.108 31.166 31.700 -1.070 0.000 1.035 120 P HA 0.055 nan 4.420 nan 0.000 0.274 120 P C -0.404 176.778 177.300 -0.197 0.000 1.231 120 P CA -0.059 62.884 63.100 -0.262 0.000 0.790 120 P CB 0.430 31.844 31.700 -0.476 0.000 0.951 121 S N 0.597 116.210 115.700 -0.145 0.000 2.603 121 S HA 0.122 4.592 4.470 0.001 0.000 0.268 121 S C 0.796 175.342 174.600 -0.090 0.000 1.317 121 S CA -0.388 57.751 58.200 -0.102 0.000 1.012 121 S CB 0.423 63.572 63.200 -0.083 0.000 0.926 121 S HN 0.312 nan 8.310 nan 0.000 0.539 122 D N 0.792 121.158 120.400 -0.057 0.000 2.178 122 D HA -0.100 4.541 4.640 0.001 0.000 0.201 122 D C 1.711 177.988 176.300 -0.038 0.000 0.980 122 D CA 1.324 55.303 54.000 -0.035 0.000 0.842 122 D CB -0.260 40.530 40.800 -0.016 0.000 0.948 122 D HN 0.874 nan 8.370 nan 0.000 0.472 123 E N 0.472 120.646 120.200 -0.044 0.000 2.051 123 E HA -0.231 4.119 4.350 0.001 0.000 0.192 123 E C 1.989 178.560 176.600 -0.048 0.000 0.991 123 E CA 0.942 57.318 56.400 -0.040 0.000 0.799 123 E CB 0.067 29.743 29.700 -0.041 0.000 0.748 123 E HN 0.250 nan 8.360 nan 0.000 0.449 124 Q N 0.306 120.066 119.800 -0.067 0.000 2.046 124 Q HA -0.161 4.180 4.340 0.001 0.000 0.200 124 Q C 2.452 178.407 176.000 -0.075 0.000 0.975 124 Q CA 1.233 56.991 55.803 -0.076 0.000 0.836 124 Q CB -0.071 28.606 28.738 -0.102 0.000 0.896 124 Q HN 0.365 nan 8.270 nan 0.000 0.428 125 L N 0.675 121.846 121.223 -0.086 0.000 2.081 125 L HA -0.251 4.090 4.340 0.001 0.000 0.212 125 L C 2.388 179.241 176.870 -0.027 0.000 1.080 125 L CA 1.516 56.317 54.840 -0.065 0.000 0.754 125 L CB -0.430 41.601 42.059 -0.046 0.000 0.893 125 L HN 0.190 nan 8.230 nan 0.000 0.433 126 K N -0.172 120.214 120.400 -0.024 0.000 2.280 126 K HA -0.115 4.205 4.320 0.001 0.000 0.202 126 K C 2.113 178.705 176.600 -0.015 0.000 1.047 126 K CA 1.518 57.798 56.287 -0.013 0.000 0.942 126 K CB -0.143 32.349 32.500 -0.013 0.000 0.739 126 K HN 0.417 nan 8.250 nan 0.000 0.457 127 S N -0.817 114.869 115.700 -0.024 0.000 2.558 127 S HA 0.115 4.585 4.470 0.001 0.000 0.217 127 S C 1.350 175.938 174.600 -0.019 0.000 0.975 127 S CA 0.391 58.577 58.200 -0.022 0.000 0.912 127 S CB 0.438 63.620 63.200 -0.029 0.000 0.776 127 S HN 0.412 nan 8.310 nan 0.000 0.526 128 G N -0.262 108.527 108.800 -0.018 0.000 2.163 128 G HA2 -0.150 3.810 3.960 0.001 0.000 0.213 128 G HA3 -0.150 3.810 3.960 0.001 0.000 0.213 128 G C 0.079 174.969 174.900 -0.016 0.000 0.991 128 G CA 0.046 45.141 45.100 -0.009 0.000 0.653 128 G HN 0.685 nan 8.290 nan 0.000 0.518 129 T N -0.087 114.442 114.554 -0.041 0.000 2.906 129 T HA 0.799 5.149 4.350 0.001 0.000 0.295 129 T C -0.431 174.195 174.700 -0.123 0.000 1.061 129 T CA 0.297 62.360 62.100 -0.061 0.000 1.000 129 T CB 2.107 70.942 68.868 -0.055 0.000 1.103 129 T HN 1.524 nan 8.240 nan 0.000 0.486 130 A N 1.591 124.313 122.820 -0.163 0.000 2.357 130 A HA 0.723 5.044 4.320 0.001 0.000 0.295 130 A C -0.372 177.060 177.584 -0.253 0.000 1.121 130 A CA -0.649 51.197 52.037 -0.317 0.000 0.742 130 A CB 1.015 19.668 19.000 -0.578 0.000 1.181 130 A HN 0.616 nan 8.150 nan 0.000 0.454 131 S N 1.177 116.742 115.700 -0.225 0.000 2.433 131 S HA 0.567 5.037 4.470 0.001 0.000 0.310 131 S C -0.278 174.232 174.600 -0.150 0.000 1.097 131 S CA -0.447 57.655 58.200 -0.164 0.000 1.103 131 S CB 1.281 64.418 63.200 -0.104 0.000 0.992 131 S HN 0.610 nan 8.310 nan 0.000 0.469 132 V N 4.134 123.952 119.914 -0.160 0.000 2.417 132 V HA 0.546 4.666 4.120 0.001 0.000 0.291 132 V C -0.239 175.917 176.094 0.102 0.000 1.024 132 V CA -0.672 61.611 62.300 -0.028 0.000 0.861 132 V CB 1.547 33.311 31.823 -0.100 0.000 0.985 132 V HN 0.633 nan 8.190 nan 0.000 0.436 133 V N 3.477 123.628 119.914 0.395 0.000 2.628 133 V HA 0.486 4.606 4.120 0.001 0.000 0.306 133 V C -0.329 176.192 176.094 0.711 0.000 1.045 133 V CA -0.509 62.116 62.300 0.541 0.000 0.905 133 V CB 1.953 34.015 31.823 0.399 0.000 0.997 133 V HN 1.014 nan 8.190 nan 0.000 0.436 134 c N 6.399 125.371 118.600 0.619 0.000 2.369 134 c HA 0.782 5.353 4.570 0.001 0.000 0.322 134 c C -0.673 173.583 174.090 0.277 0.000 1.258 134 c CA -0.597 55.913 56.329 0.302 0.000 1.487 134 c CB 0.448 42.895 42.510 -0.104 0.000 2.165 134 c HN 0.847 nan 8.230 nan 0.000 0.483 135 L N 6.731 128.130 121.223 0.293 0.000 2.307 135 L HA 0.790 5.130 4.340 0.001 0.000 0.284 135 L C -1.274 175.759 176.870 0.272 0.000 1.023 135 L CA -0.101 54.937 54.840 0.331 0.000 0.810 135 L CB 1.322 43.656 42.059 0.457 0.000 1.231 135 L HN 0.583 nan 8.230 nan 0.000 0.423 136 L N 5.805 127.168 121.223 0.233 0.000 2.316 136 L HA 0.498 4.838 4.340 0.001 0.000 0.280 136 L C -0.112 176.994 176.870 0.393 0.000 1.006 136 L CA 0.092 55.035 54.840 0.172 0.000 0.836 136 L CB 1.058 43.080 42.059 -0.062 0.000 1.221 136 L HN 0.669 nan 8.230 nan 0.000 0.418 137 N N 2.950 121.879 118.700 0.380 0.000 2.399 137 N HA 0.227 4.967 4.740 0.001 0.000 0.295 137 N C -0.650 175.057 175.510 0.329 0.000 1.048 137 N CA -0.563 52.703 53.050 0.361 0.000 0.886 137 N CB 0.851 39.551 38.487 0.355 0.000 1.185 137 N HN 0.531 nan 8.380 nan 0.000 0.487 138 N N 2.176 121.000 118.700 0.206 0.000 2.629 138 N HA -0.226 4.514 4.740 0.001 0.000 0.278 138 N C -1.275 174.335 175.510 0.166 0.000 1.102 138 N CA 1.084 54.195 53.050 0.103 0.000 0.759 138 N CB -1.332 37.211 38.487 0.093 0.000 0.911 138 N HN 0.432 nan 8.380 nan 0.000 0.553 139 F N -1.212 118.798 119.950 0.101 0.000 2.631 139 F HA 0.851 5.378 4.527 0.000 0.000 0.328 139 F C -0.559 175.414 175.800 0.289 0.000 1.067 139 F CA -1.434 56.605 58.000 0.065 0.000 0.969 139 F CB 1.464 40.338 39.000 -0.210 0.000 1.332 139 F HN 0.055 nan 8.300 nan 0.000 0.490 140 Y N 1.665 122.221 120.300 0.426 0.000 2.474 140 Y HA 0.480 5.031 4.550 0.001 0.000 0.326 140 Y C -2.992 173.222 175.900 0.523 0.000 1.160 140 Y CA -2.108 56.255 58.100 0.440 0.000 1.056 140 Y CB 2.364 40.967 38.460 0.239 0.000 1.330 140 Y HN 0.550 nan 8.280 nan 0.000 0.447 141 P HA 0.147 nan 4.420 nan 0.000 0.277 141 P C 0.101 177.339 177.300 -0.104 0.000 1.276 141 P CA -0.048 62.490 63.100 -0.936 0.000 0.788 141 P CB 1.122 32.426 31.700 -0.659 0.000 1.114 142 R N -0.208 120.110 120.500 -0.304 0.000 2.120 142 R HA -0.111 4.229 4.340 0.001 0.000 0.234 142 R C 0.106 176.436 176.300 0.049 0.000 1.123 142 R CA 1.069 56.985 56.100 -0.307 0.000 0.975 142 R CB -0.312 29.479 30.300 -0.849 0.000 0.866 142 R HN 0.460 nan 8.270 nan 0.000 0.446 143 E N 0.385 120.554 120.200 -0.052 0.000 2.415 143 E HA 0.202 4.552 4.350 0.001 0.000 0.260 143 E C -0.961 175.644 176.600 0.010 0.000 1.016 143 E CA 0.624 56.993 56.400 -0.052 0.000 0.924 143 E CB 1.317 30.944 29.700 -0.122 0.000 0.961 143 E HN 0.392 nan 8.360 nan 0.000 0.459 144 A N 3.560 126.374 122.820 -0.010 0.000 2.604 144 A HA 0.617 4.937 4.320 0.001 0.000 0.295 144 A C -1.124 176.410 177.584 -0.082 0.000 1.067 144 A CA -1.000 51.002 52.037 -0.058 0.000 0.683 144 A CB 1.391 20.247 19.000 -0.241 0.000 1.281 144 A HN 0.436 nan 8.150 nan 0.000 0.407 145 K N 0.993 121.334 120.400 -0.098 0.000 2.376 145 K HA 0.617 4.938 4.320 0.001 0.000 0.257 145 K C -1.383 175.144 176.600 -0.122 0.000 0.939 145 K CA -0.642 55.592 56.287 -0.088 0.000 0.809 145 K CB 2.449 34.905 32.500 -0.073 0.000 1.121 145 K HN 0.373 nan 8.250 nan 0.000 0.425 146 V N 3.050 122.892 119.914 -0.120 0.000 2.384 146 V HA 0.237 4.357 4.120 0.001 0.000 0.287 146 V C -0.632 175.355 176.094 -0.178 0.000 1.020 146 V CA -0.670 61.510 62.300 -0.200 0.000 0.850 146 V CB 1.450 33.142 31.823 -0.218 0.000 0.987 146 V HN 0.660 nan 8.190 nan 0.000 0.436 147 Q N 4.192 123.858 119.800 -0.223 0.000 2.327 147 Q HA 0.415 4.756 4.340 0.001 0.000 0.270 147 Q C -1.554 174.350 176.000 -0.160 0.000 1.022 147 Q CA -0.271 55.460 55.803 -0.120 0.000 0.773 147 Q CB 1.172 29.865 28.738 -0.076 0.000 1.251 147 Q HN 0.639 nan 8.270 nan 0.000 0.457 148 W N 3.672 124.965 121.300 -0.012 0.000 2.315 148 W HA 0.489 5.149 4.660 0.001 0.000 0.316 148 W C -0.018 176.472 176.519 -0.048 0.000 1.211 148 W CA -0.381 56.958 57.345 -0.010 0.000 1.201 148 W CB 1.158 30.631 29.460 0.022 0.000 1.184 148 W HN 0.364 nan 8.180 nan 0.000 0.544 149 K N 2.422 122.935 120.400 0.188 0.000 2.443 149 K HA 0.533 4.854 4.320 0.001 0.000 0.252 149 K C -1.216 175.335 176.600 -0.081 0.000 0.933 149 K CA -1.101 55.198 56.287 0.020 0.000 0.792 149 K CB 2.260 34.738 32.500 -0.036 0.000 1.185 149 K HN 0.296 nan 8.250 nan 0.000 0.425 150 V N -0.558 119.226 119.914 -0.217 0.000 2.376 150 V HA 0.369 4.490 4.120 0.001 0.000 0.287 150 V C -0.487 175.370 176.094 -0.396 0.000 1.015 150 V CA -0.756 61.251 62.300 -0.489 0.000 0.834 150 V CB 1.199 32.626 31.823 -0.659 0.000 1.001 150 V HN 0.832 nan 8.190 nan 0.000 0.428 151 D N 4.148 124.350 120.400 -0.330 0.000 2.708 151 D HA -0.218 4.423 4.640 0.001 0.000 0.236 151 D C 0.892 177.113 176.300 -0.133 0.000 1.146 151 D CA 1.507 55.397 54.000 -0.184 0.000 0.662 151 D CB -0.967 39.767 40.800 -0.109 0.000 1.059 151 D HN 1.038 nan 8.370 nan 0.000 0.428 152 N N -3.409 115.213 118.700 -0.130 0.000 2.936 152 N HA -0.228 4.512 4.740 0.001 0.000 0.236 152 N C 0.192 175.653 175.510 -0.082 0.000 0.930 152 N CA 1.367 54.363 53.050 -0.090 0.000 0.966 152 N CB -1.329 37.119 38.487 -0.066 0.000 1.090 152 N HN 0.573 nan 8.380 nan 0.000 0.592 153 A N 0.863 123.617 122.820 -0.110 0.000 2.309 153 A HA 0.556 4.876 4.320 0.001 0.000 0.290 153 A C 0.357 177.900 177.584 -0.069 0.000 1.206 153 A CA -0.341 51.641 52.037 -0.091 0.000 0.850 153 A CB 0.407 19.333 19.000 -0.122 0.000 1.118 153 A HN 0.160 nan 8.150 nan 0.000 0.523 154 L N 3.191 124.392 121.223 -0.036 0.000 2.418 154 L HA 0.167 4.507 4.340 0.001 0.000 0.274 154 L C 0.592 177.468 176.870 0.010 0.000 1.135 154 L CA 0.665 55.502 54.840 -0.005 0.000 0.870 154 L CB 0.438 42.495 42.059 -0.004 0.000 1.154 154 L HN 0.617 nan 8.230 nan 0.000 0.462 155 Q N 2.399 122.231 119.800 0.052 0.000 2.259 155 Q HA 0.657 4.997 4.340 0.001 0.000 0.246 155 Q C -0.309 175.735 176.000 0.074 0.000 0.920 155 Q CA -0.313 55.524 55.803 0.058 0.000 0.895 155 Q CB 1.837 30.629 28.738 0.089 0.000 1.220 155 Q HN 0.705 nan 8.270 nan 0.000 0.439 156 S N -1.852 113.876 115.700 0.048 0.000 2.535 156 S HA 0.649 5.120 4.470 0.001 0.000 0.272 156 S C 0.424 175.044 174.600 0.033 0.000 1.149 156 S CA -0.142 58.087 58.200 0.048 0.000 0.888 156 S CB 1.682 64.902 63.200 0.034 0.000 1.110 156 S HN 0.926 nan 8.310 nan 0.000 0.463 157 G N 2.462 111.284 108.800 0.036 0.000 2.225 157 G HA2 -0.303 3.657 3.960 0.001 0.000 0.254 157 G HA3 -0.303 3.657 3.960 0.001 0.000 0.254 157 G C 0.202 175.111 174.900 0.016 0.000 0.988 157 G CA 0.449 45.564 45.100 0.024 0.000 0.625 157 G HN 1.503 nan 8.290 nan 0.000 0.527 158 N N 0.273 118.979 118.700 0.009 0.000 2.282 158 N HA 0.402 5.142 4.740 0.001 0.000 0.240 158 N C 0.189 175.670 175.510 -0.048 0.000 1.182 158 N CA 0.617 53.655 53.050 -0.020 0.000 0.874 158 N CB 0.335 38.802 38.487 -0.033 0.000 1.126 158 N HN 0.964 nan 8.380 nan 0.000 0.516 159 S N -1.110 114.592 115.700 0.002 0.000 2.595 159 S HA 0.638 5.108 4.470 0.001 0.000 0.281 159 S C -0.976 173.668 174.600 0.074 0.000 1.117 159 S CA -0.755 57.461 58.200 0.025 0.000 0.873 159 S CB 2.471 65.750 63.200 0.132 0.000 1.108 159 S HN 0.134 nan 8.310 nan 0.000 0.477 160 Q N 0.413 120.269 119.800 0.093 0.000 2.416 160 Q HA 0.549 4.889 4.340 0.001 0.000 0.281 160 Q C -1.441 174.636 176.000 0.127 0.000 1.067 160 Q CA -0.738 55.119 55.803 0.091 0.000 0.809 160 Q CB 2.758 31.531 28.738 0.057 0.000 1.418 160 Q HN 0.909 nan 8.270 nan 0.000 0.411 161 E N -0.323 119.945 120.200 0.113 0.000 2.429 161 E HA 0.764 5.114 4.350 0.001 0.000 0.276 161 E C -1.340 175.320 176.600 0.100 0.000 0.953 161 E CA -0.865 55.611 56.400 0.126 0.000 0.787 161 E CB 2.114 31.895 29.700 0.135 0.000 1.307 161 E HN 0.528 nan 8.360 nan 0.000 0.458 162 S N 0.069 115.835 115.700 0.110 0.000 2.564 162 S HA 0.684 5.155 4.470 0.001 0.000 0.274 162 S C -1.029 173.642 174.600 0.119 0.000 1.124 162 S CA -0.759 57.499 58.200 0.096 0.000 0.869 162 S CB 1.635 64.883 63.200 0.081 0.000 1.105 162 S HN 0.422 nan 8.310 nan 0.000 0.472 163 V N 2.028 122.008 119.914 0.112 0.000 2.680 163 V HA 0.671 4.792 4.120 0.001 0.000 0.309 163 V C 0.671 176.845 176.094 0.135 0.000 1.052 163 V CA -0.552 61.830 62.300 0.137 0.000 0.908 163 V CB 1.886 33.777 31.823 0.113 0.000 1.001 163 V HN 1.179 nan 8.190 nan 0.000 0.431 164 T N 0.645 115.288 114.554 0.147 0.000 2.788 164 T HA 0.367 4.718 4.350 0.001 0.000 0.287 164 T C -0.010 174.794 174.700 0.175 0.000 1.007 164 T CA -0.647 61.527 62.100 0.123 0.000 1.005 164 T CB 0.828 69.746 68.868 0.084 0.000 1.012 164 T HN 0.584 nan 8.240 nan 0.000 0.530 165 E N 0.814 121.085 120.200 0.119 0.000 2.373 165 E HA 0.078 4.429 4.350 0.001 0.000 0.263 165 E C 0.234 176.849 176.600 0.026 0.000 1.073 165 E CA -0.264 56.213 56.400 0.127 0.000 0.894 165 E CB 0.631 30.377 29.700 0.076 0.000 1.008 165 E HN 0.734 nan 8.360 nan 0.000 0.420 166 Q N 1.813 121.576 119.800 -0.063 0.000 2.286 166 Q HA -0.107 4.234 4.340 0.001 0.000 0.290 166 Q C -0.138 175.721 176.000 -0.235 0.000 1.049 166 Q CA 0.199 55.737 55.803 -0.441 0.000 0.923 166 Q CB 0.519 28.989 28.738 -0.447 0.000 1.183 166 Q HN 0.334 nan 8.270 nan 0.000 0.383 167 D N 2.425 122.671 120.400 -0.257 0.000 2.417 167 D HA -0.066 4.574 4.640 0.001 0.000 0.250 167 D C 0.380 176.612 176.300 -0.114 0.000 1.166 167 D CA 0.260 54.175 54.000 -0.142 0.000 0.881 167 D CB 1.273 41.998 40.800 -0.125 0.000 1.164 167 D HN 0.668 nan 8.370 nan 0.000 0.467 168 S N 3.451 119.109 115.700 -0.069 0.000 2.474 168 S HA -0.090 4.380 4.470 0.001 0.000 0.235 168 S C 1.472 176.045 174.600 -0.045 0.000 0.997 168 S CA 0.880 59.052 58.200 -0.047 0.000 0.949 168 S CB 0.150 63.336 63.200 -0.022 0.000 0.766 168 S HN 0.413 nan 8.310 nan 0.000 0.517 169 K N 1.091 121.462 120.400 -0.049 0.000 2.161 169 K HA 0.083 4.403 4.320 0.001 0.000 0.205 169 K C 1.313 177.881 176.600 -0.053 0.000 1.035 169 K CA 1.419 57.682 56.287 -0.041 0.000 0.970 169 K CB -0.592 31.891 32.500 -0.029 0.000 0.866 169 K HN 0.547 nan 8.250 nan 0.000 0.461 170 D N -0.455 119.908 120.400 -0.062 0.000 2.349 170 D HA 0.054 4.694 4.640 0.001 0.000 0.214 170 D C -0.152 176.084 176.300 -0.107 0.000 1.063 170 D CA 0.024 53.984 54.000 -0.066 0.000 0.847 170 D CB 0.371 41.146 40.800 -0.041 0.000 0.933 170 D HN -0.084 nan 8.370 nan 0.000 0.513 171 S N -0.987 114.629 115.700 -0.141 0.000 3.561 171 S HA -0.191 4.279 4.470 0.001 0.000 0.318 171 S C 0.547 174.997 174.600 -0.250 0.000 1.181 171 S CA 1.040 59.115 58.200 -0.209 0.000 0.916 171 S CB -2.707 60.354 63.200 -0.231 0.000 0.966 171 S HN 0.833 nan 8.310 nan 0.000 0.550 172 T N -1.554 112.865 114.554 -0.226 0.000 2.923 172 T HA 0.783 5.134 4.350 0.001 0.000 0.281 172 T C -0.345 174.078 174.700 -0.461 0.000 0.995 172 T CA -0.663 61.310 62.100 -0.212 0.000 0.985 172 T CB 1.118 69.938 68.868 -0.081 0.000 1.114 172 T HN 0.160 nan 8.240 nan 0.000 0.548 173 Y N -0.858 119.227 120.300 -0.359 0.000 2.598 173 Y HA 0.687 5.237 4.550 0.001 0.000 0.340 173 Y C 0.397 175.887 175.900 -0.684 0.000 1.038 173 Y CA -0.900 56.892 58.100 -0.512 0.000 1.100 173 Y CB 2.624 40.673 38.460 -0.685 0.000 1.281 173 Y HN 0.764 nan 8.280 nan 0.000 0.488 174 S N 1.614 117.244 115.700 -0.116 0.000 2.549 174 S HA 0.713 5.183 4.470 0.001 0.000 0.280 174 S C -1.779 172.995 174.600 0.290 0.000 1.109 174 S CA -0.745 57.536 58.200 0.135 0.000 0.905 174 S CB 1.790 65.068 63.200 0.131 0.000 1.081 174 S HN 0.571 nan 8.310 nan 0.000 0.477 175 L N 1.639 123.135 121.223 0.454 0.000 2.422 175 L HA 0.824 5.164 4.340 0.001 0.000 0.264 175 L C -0.974 176.047 176.870 0.251 0.000 0.984 175 L CA -0.157 54.886 54.840 0.338 0.000 0.819 175 L CB 2.123 44.417 42.059 0.392 0.000 1.330 175 L HN 0.661 nan 8.230 nan 0.000 0.410 176 S N 2.128 117.950 115.700 0.204 0.000 2.532 176 S HA 0.643 5.114 4.470 0.001 0.000 0.299 176 S C -1.156 173.570 174.600 0.210 0.000 1.105 176 S CA -0.382 57.943 58.200 0.208 0.000 1.018 176 S CB 1.654 64.961 63.200 0.179 0.000 1.021 176 S HN 0.678 nan 8.310 nan 0.000 0.483 177 S N 2.759 118.622 115.700 0.272 0.000 2.482 177 S HA 0.761 5.232 4.470 0.001 0.000 0.303 177 S C -0.672 174.213 174.600 0.475 0.000 1.091 177 S CA -0.462 57.951 58.200 0.354 0.000 1.057 177 S CB 1.113 64.541 63.200 0.380 0.000 1.031 177 S HN 0.899 nan 8.310 nan 0.000 0.485 178 T N 2.934 117.678 114.554 0.316 0.000 2.809 178 T HA 0.611 4.961 4.350 0.001 0.000 0.284 178 T C -0.799 173.847 174.700 -0.090 0.000 0.992 178 T CA -0.768 61.417 62.100 0.142 0.000 0.957 178 T CB 1.107 70.015 68.868 0.068 0.000 0.942 178 T HN 0.474 nan 8.240 nan 0.000 0.439 179 L N 4.205 125.138 121.223 -0.482 0.000 2.272 179 L HA 0.689 5.029 4.340 0.001 0.000 0.289 179 L C 0.155 176.809 176.870 -0.361 0.000 1.032 179 L CA 0.038 54.454 54.840 -0.706 0.000 0.810 179 L CB 1.387 42.547 42.059 -1.498 0.000 1.205 179 L HN 1.004 nan 8.230 nan 0.000 0.422 180 T N 4.166 118.593 114.554 -0.212 0.000 2.792 180 T HA 0.754 5.105 4.350 0.001 0.000 0.280 180 T C -0.430 174.224 174.700 -0.078 0.000 0.990 180 T CA -0.660 61.363 62.100 -0.129 0.000 0.960 180 T CB 0.766 69.585 68.868 -0.082 0.000 0.939 180 T HN 0.525 nan 8.240 nan 0.000 0.439 181 L N 2.170 123.362 121.223 -0.051 0.000 2.359 181 L HA 0.677 5.017 4.340 0.001 0.000 0.256 181 L C 0.561 177.445 176.870 0.022 0.000 1.026 181 L CA -1.361 53.493 54.840 0.024 0.000 0.828 181 L CB 2.500 44.633 42.059 0.124 0.000 1.406 181 L HN 0.899 nan 8.230 nan 0.000 0.413 182 S N -0.556 115.177 115.700 0.055 0.000 2.614 182 S HA 0.155 4.625 4.470 0.001 0.000 0.265 182 S C 0.785 175.434 174.600 0.082 0.000 1.303 182 S CA -0.467 57.760 58.200 0.045 0.000 1.000 182 S CB 1.433 64.661 63.200 0.047 0.000 0.935 182 S HN 0.777 nan 8.310 nan 0.000 0.551 183 K N 0.864 121.300 120.400 0.060 0.000 2.063 183 K HA -0.143 4.177 4.320 0.001 0.000 0.208 183 K C 2.166 178.853 176.600 0.146 0.000 1.048 183 K CA 1.352 57.700 56.287 0.101 0.000 0.928 183 K CB -0.891 31.643 32.500 0.057 0.000 0.713 183 K HN 0.768 nan 8.250 nan 0.000 0.442 184 A N 1.601 124.477 122.820 0.093 0.000 1.883 184 A HA -0.202 4.118 4.320 0.001 0.000 0.217 184 A C 1.690 179.326 177.584 0.086 0.000 1.186 184 A CA 2.109 54.190 52.037 0.073 0.000 0.624 184 A CB -0.661 18.367 19.000 0.046 0.000 0.822 184 A HN 0.414 nan 8.150 nan 0.000 0.444 185 D N -1.926 118.547 120.400 0.122 0.000 2.144 185 D HA -0.134 4.506 4.640 0.001 0.000 0.200 185 D C 1.669 178.130 176.300 0.268 0.000 0.978 185 D CA 1.361 55.461 54.000 0.167 0.000 0.833 185 D CB -0.465 40.449 40.800 0.189 0.000 0.961 185 D HN 0.648 nan 8.370 nan 0.000 0.470 186 Y N 1.678 122.073 120.300 0.159 0.000 2.165 186 Y HA -0.182 4.369 4.550 0.000 0.000 0.286 186 Y C 1.395 177.422 175.900 0.212 0.000 1.155 186 Y CA 1.455 59.684 58.100 0.215 0.000 1.164 186 Y CB 0.134 38.627 38.460 0.054 0.000 0.978 186 Y HN -0.022 nan 8.280 nan 0.000 0.513 187 E N 0.164 120.399 120.200 0.059 0.000 2.416 187 E HA -0.055 4.295 4.350 0.001 0.000 0.189 187 E C 0.909 177.438 176.600 -0.118 0.000 1.091 187 E CA 0.180 56.543 56.400 -0.062 0.000 0.889 187 E CB 0.033 29.745 29.700 0.020 0.000 1.015 187 E HN 0.552 nan 8.360 nan 0.000 0.479 188 K N -0.193 120.074 120.400 -0.221 0.000 2.358 188 K HA 0.139 4.459 4.320 0.001 0.000 0.200 188 K C -0.165 175.992 176.600 -0.737 0.000 1.030 188 K CA 0.173 56.182 56.287 -0.463 0.000 1.097 188 K CB 0.581 32.744 32.500 -0.562 0.000 0.862 188 K HN 0.143 nan 8.250 nan 0.000 0.534 189 H N -1.231 117.812 119.070 -0.044 0.000 2.946 189 H HA 0.261 4.818 4.556 0.000 0.000 0.365 189 H C 0.404 175.681 175.328 -0.085 0.000 1.197 189 H CA -0.894 55.089 56.048 -0.107 0.000 1.131 189 H CB 2.186 31.810 29.762 -0.231 0.000 1.849 189 H HN -0.234 nan 8.280 nan 0.000 0.555 190 K N 0.412 120.812 120.400 -0.001 0.000 2.266 190 K HA 0.241 4.561 4.320 0.001 0.000 0.209 190 K C -0.409 176.183 176.600 -0.014 0.000 1.065 190 K CA 0.364 56.658 56.287 0.012 0.000 0.946 190 K CB 0.718 33.216 32.500 -0.003 0.000 1.069 190 K HN 0.289 nan 8.250 nan 0.000 0.472 191 V N 2.976 122.790 119.914 -0.166 0.000 2.406 191 V HA 0.216 4.337 4.120 0.001 0.000 0.272 191 V C -1.049 174.758 176.094 -0.478 0.000 1.043 191 V CA -0.486 61.684 62.300 -0.218 0.000 0.915 191 V CB 0.361 32.092 31.823 -0.153 0.000 0.988 191 V HN 0.140 nan 8.190 nan 0.000 0.466 192 Y N 3.094 123.134 120.300 -0.434 0.000 2.328 192 Y HA 0.739 5.289 4.550 0.000 0.000 0.337 192 Y C 0.359 176.076 175.900 -0.305 0.000 0.966 192 Y CA -0.382 57.467 58.100 -0.417 0.000 1.136 192 Y CB 1.953 39.964 38.460 -0.748 0.000 1.170 192 Y HN 0.749 nan 8.280 nan 0.000 0.470 193 A N 1.850 124.692 122.820 0.037 0.000 2.475 193 A HA 0.678 4.999 4.320 0.001 0.000 0.301 193 A C -1.574 176.003 177.584 -0.012 0.000 1.059 193 A CA -0.735 51.309 52.037 0.011 0.000 0.710 193 A CB 1.206 20.169 19.000 -0.062 0.000 1.288 193 A HN 0.821 nan 8.150 nan 0.000 0.408 194 c N 1.881 120.350 118.600 -0.219 0.000 2.293 194 c HA 0.679 5.250 4.570 0.001 0.000 0.323 194 c C -0.203 173.675 174.090 -0.353 0.000 1.240 194 c CA -0.348 55.640 56.329 -0.569 0.000 1.497 194 c CB -0.408 41.648 42.510 -0.758 0.000 2.171 194 c HN 0.891 nan 8.230 nan 0.000 0.465 195 E N 4.779 124.793 120.200 -0.311 0.000 2.134 195 E HA 0.573 4.923 4.350 0.001 0.000 0.278 195 E C -1.232 175.236 176.600 -0.220 0.000 0.959 195 E CA -0.318 55.955 56.400 -0.211 0.000 0.783 195 E CB 1.379 30.991 29.700 -0.146 0.000 1.095 195 E HN 0.630 nan 8.360 nan 0.000 0.399 196 V N 4.061 123.859 119.914 -0.193 0.000 2.435 196 V HA 0.344 4.465 4.120 0.001 0.000 0.290 196 V C -0.100 175.916 176.094 -0.130 0.000 1.030 196 V CA -0.564 61.626 62.300 -0.184 0.000 0.881 196 V CB 1.872 33.568 31.823 -0.211 0.000 0.983 196 V HN 0.731 nan 8.190 nan 0.000 0.445 197 T N 4.714 119.203 114.554 -0.109 0.000 2.807 197 T HA 0.571 4.922 4.350 0.001 0.000 0.279 197 T C -0.899 173.787 174.700 -0.024 0.000 0.993 197 T CA -0.327 61.733 62.100 -0.068 0.000 0.970 197 T CB 0.633 69.458 68.868 -0.072 0.000 0.950 197 T HN 0.800 nan 8.240 nan 0.000 0.441 198 H N 1.918 120.912 119.070 -0.126 0.000 3.079 198 H HA 0.161 4.717 4.556 0.001 0.000 0.356 198 H C 0.029 175.317 175.328 -0.066 0.000 1.221 198 H CA -0.504 55.471 56.048 -0.121 0.000 1.185 198 H CB 1.828 31.485 29.762 -0.175 0.000 1.882 198 H HN 0.383 nan 8.280 nan 0.000 0.543 199 Q N 2.207 121.669 119.800 -0.563 0.000 2.197 199 Q HA -0.041 4.299 4.340 0.001 0.000 0.207 199 Q C 1.936 177.917 176.000 -0.032 0.000 0.984 199 Q CA 1.843 57.476 55.803 -0.282 0.000 0.869 199 Q CB -0.308 28.223 28.738 -0.346 0.000 0.906 199 Q HN 0.738 nan 8.270 nan 0.000 0.426 200 G N -1.015 107.923 108.800 0.230 0.000 2.920 200 G HA2 0.201 4.162 3.960 0.001 0.000 0.208 200 G HA3 0.201 4.162 3.960 0.001 0.000 0.208 200 G C -0.132 174.857 174.900 0.149 0.000 1.159 200 G CA -0.173 45.078 45.100 0.251 0.000 0.784 200 G HN 0.179 nan 8.290 nan 0.000 0.535 201 L N 1.661 122.953 121.223 0.115 0.000 2.318 201 L HA 0.201 4.542 4.340 0.001 0.000 0.277 201 L C 1.639 178.517 176.870 0.013 0.000 1.008 201 L CA -0.563 54.303 54.840 0.043 0.000 0.846 201 L CB 1.868 43.940 42.059 0.021 0.000 1.220 201 L HN 0.186 nan 8.230 nan 0.000 0.423 202 S N 0.574 116.279 115.700 0.007 0.000 2.400 202 S HA -0.056 4.414 4.470 0.001 0.000 0.232 202 S C 0.796 175.388 174.600 -0.014 0.000 1.025 202 S CA 0.493 58.691 58.200 -0.003 0.000 0.993 202 S CB -0.035 63.164 63.200 -0.002 0.000 0.808 202 S HN 0.533 nan 8.310 nan 0.000 0.478 203 S N 2.217 117.906 115.700 -0.019 0.000 2.541 203 S HA 0.595 5.065 4.470 0.001 0.000 0.280 203 S C -2.876 171.702 174.600 -0.038 0.000 1.112 203 S CA -1.338 56.845 58.200 -0.028 0.000 0.925 203 S CB 1.977 65.160 63.200 -0.029 0.000 1.067 203 S HN 0.271 nan 8.310 nan 0.000 0.479 204 P HA 0.094 nan 4.420 nan 0.000 0.267 204 P C -0.702 176.554 177.300 -0.073 0.000 1.200 204 P CA -0.165 62.898 63.100 -0.063 0.000 0.772 204 P CB 0.552 32.212 31.700 -0.068 0.000 0.855 205 V N 2.968 122.826 119.914 -0.094 0.000 2.435 205 V HA 0.428 4.548 4.120 0.001 0.000 0.290 205 V C -0.510 175.508 176.094 -0.127 0.000 1.030 205 V CA 0.011 62.247 62.300 -0.107 0.000 0.881 205 V CB 1.467 33.216 31.823 -0.123 0.000 0.983 205 V HN 0.643 nan 8.190 nan 0.000 0.445 206 T N 6.531 121.016 114.554 -0.115 0.000 2.824 206 T HA 0.576 4.926 4.350 0.001 0.000 0.282 206 T C -0.855 173.779 174.700 -0.109 0.000 0.993 206 T CA -0.595 61.433 62.100 -0.120 0.000 0.967 206 T CB 1.494 70.304 68.868 -0.097 0.000 0.960 206 T HN 0.615 nan 8.240 nan 0.000 0.441 207 K N 2.037 122.366 120.400 -0.117 0.000 2.270 207 K HA 0.824 5.144 4.320 0.001 0.000 0.255 207 K C -0.520 176.067 176.600 -0.021 0.000 0.936 207 K CA -0.565 55.675 56.287 -0.078 0.000 0.809 207 K CB 1.588 34.024 32.500 -0.108 0.000 1.131 207 K HN 0.801 nan 8.250 nan 0.000 0.427 208 S N 0.885 116.607 115.700 0.037 0.000 2.643 208 S HA 0.848 5.319 4.470 0.001 0.000 0.270 208 S C -1.308 173.403 174.600 0.185 0.000 1.166 208 S CA -1.015 57.219 58.200 0.056 0.000 0.815 208 S CB 0.928 64.109 63.200 -0.032 0.000 1.139 208 S HN 0.482 nan 8.310 nan 0.000 0.472 209 F N -1.172 118.866 119.950 0.145 0.000 2.668 209 F HA 0.735 5.262 4.527 0.000 0.000 0.309 209 F C -1.656 174.254 175.800 0.183 0.000 1.117 209 F CA -1.055 57.029 58.000 0.141 0.000 0.951 209 F CB 0.873 39.959 39.000 0.144 0.000 1.323 209 F HN 0.509 nan 8.300 nan 0.000 0.451 210 N N 1.828 120.752 118.700 0.373 0.000 2.419 210 N HA 0.281 5.022 4.740 0.001 0.000 0.277 210 N C -0.880 174.881 175.510 0.418 0.000 1.006 210 N CA -0.695 52.514 53.050 0.265 0.000 0.923 210 N CB 2.131 40.710 38.487 0.153 0.000 1.140 210 N HN 0.787 nan 8.380 nan 0.000 0.488 211 R N 2.641 123.366 120.500 0.374 0.000 2.502 211 R HA -0.037 4.304 4.340 0.001 0.000 0.292 211 R C 0.018 176.428 176.300 0.183 0.000 0.998 211 R CA 0.612 56.892 56.100 0.301 0.000 1.056 211 R CB -0.075 30.241 30.300 0.027 0.000 0.939 211 R HN 0.891 nan 8.270 nan 0.000 0.411 212 N N 1.623 120.427 118.700 0.172 0.000 3.352 212 N HA 0.017 4.757 4.740 0.001 0.000 0.325 212 N C -1.387 174.178 175.510 0.091 0.000 1.375 212 N CA -0.580 52.536 53.050 0.111 0.000 0.842 212 N CB 0.278 38.826 38.487 0.101 0.000 1.810 212 N HN 0.746 nan 8.380 nan 0.000 0.418 213 E N 0.000 120.239 120.200 0.065 0.000 2.725 213 E HA 0.000 4.350 4.350 0.001 0.000 0.291 213 E CA 0.000 56.428 56.400 0.047 0.000 0.976 213 E CB 0.000 29.723 29.700 0.038 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440