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 3hae_1_S DATA FIRST_RESID 1 DATA SEQUENCE QSELTQPRSV SGSPGQSVTI ScTGTSRDVG GYNYVSWYQQ HPGKAPKLII DATA SEQUENCE HDVIIRPSGV PDRFSGSKSG NTASLTISGL QAEDEAHYYc WSFAGSYYVF DATA SEQUENCE GTGTDVTVLG QPKANPTVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADGSPVKA GVETTKPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGNTVEKTVA P 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.931 176.000 -0.114 0.000 1.003 1 Q CA 0.000 55.609 55.803 -0.323 0.000 1.022 1 Q CB 0.000 28.249 28.738 -0.816 0.000 1.108 2 S N 2.696 118.407 115.700 0.017 0.000 3.530 2 S HA 0.501 4.971 4.470 -0.000 0.000 0.180 2 S C -0.700 173.936 174.600 0.060 0.000 0.889 2 S CA 0.396 58.613 58.200 0.029 0.000 1.478 2 S CB 0.630 63.854 63.200 0.040 0.000 0.612 2 S HN 0.623 nan 8.310 nan 0.000 0.615 3 E N 0.217 120.464 120.200 0.078 0.000 3.397 3 E HA 0.224 4.574 4.350 -0.000 0.000 0.380 3 E C -1.996 174.659 176.600 0.091 0.000 0.989 3 E CA -0.453 56.001 56.400 0.089 0.000 0.783 3 E CB 0.089 29.837 29.700 0.079 0.000 1.334 3 E HN 0.301 nan 8.360 nan 0.000 0.457 4 L N 2.612 123.894 121.223 0.099 0.000 2.485 4 L HA 0.246 4.586 4.340 -0.000 0.000 0.275 4 L C 0.601 177.540 176.870 0.115 0.000 1.207 4 L CA 0.820 55.715 54.840 0.092 0.000 0.855 4 L CB 0.775 42.880 42.059 0.076 0.000 1.114 4 L HN 0.516 nan 8.230 nan 0.000 0.485 5 T N 3.878 118.497 114.554 0.107 0.000 2.788 5 T HA 0.475 4.825 4.350 -0.000 0.000 0.296 5 T C -0.037 174.743 174.700 0.134 0.000 1.009 5 T CA -0.520 61.647 62.100 0.113 0.000 0.949 5 T CB 0.689 69.610 68.868 0.089 0.000 0.946 5 T HN 0.488 nan 8.240 nan 0.000 0.453 6 Q N 3.089 122.980 119.800 0.152 0.000 2.241 6 Q HA 0.506 4.846 4.340 -0.000 0.000 0.262 6 Q C -2.355 173.726 176.000 0.136 0.000 1.014 6 Q CA -2.381 53.527 55.803 0.175 0.000 0.885 6 Q CB 1.242 30.110 28.738 0.218 0.000 1.311 6 Q HN 0.359 nan 8.270 nan 0.000 0.461 7 P HA 0.108 nan 4.420 nan 0.000 0.279 7 P C -0.309 177.046 177.300 0.093 0.000 1.239 7 P CA -0.128 63.028 63.100 0.094 0.000 0.789 7 P CB 1.063 32.809 31.700 0.077 0.000 0.933 8 R N 1.351 121.899 120.500 0.081 0.000 2.117 8 R HA -0.054 4.285 4.340 -0.000 0.000 0.243 8 R C 0.190 176.537 176.300 0.079 0.000 1.143 8 R CA 1.348 57.498 56.100 0.083 0.000 0.968 8 R CB -0.026 30.317 30.300 0.071 0.000 0.863 8 R HN 0.488 nan 8.270 nan 0.000 0.444 9 S N -0.764 114.973 115.700 0.062 0.000 2.592 9 S HA 0.404 4.874 4.470 -0.000 0.000 0.275 9 S C -1.254 173.367 174.600 0.034 0.000 1.169 9 S CA -0.767 57.461 58.200 0.047 0.000 0.958 9 S CB 1.576 64.802 63.200 0.045 0.000 1.095 9 S HN 0.159 nan 8.310 nan 0.000 0.471 10 V N 1.651 121.579 119.914 0.023 0.000 3.040 10 V HA 1.068 5.188 4.120 -0.000 0.000 0.312 10 V C -0.437 175.659 176.094 0.003 0.000 1.115 10 V CA -0.739 61.565 62.300 0.007 0.000 0.998 10 V CB 1.649 33.464 31.823 -0.013 0.000 1.042 10 V HN 1.023 nan 8.190 nan 0.000 0.433 11 S N 0.354 116.052 115.700 -0.003 0.000 2.607 11 S HA 1.021 5.491 4.470 -0.000 0.000 0.273 11 S C -0.352 174.240 174.600 -0.014 0.000 1.148 11 S CA -0.105 58.095 58.200 0.000 0.000 0.833 11 S CB 1.580 64.790 63.200 0.017 0.000 1.130 11 S HN 2.367 nan 8.310 nan 0.000 0.470 12 G N 0.274 109.066 108.800 -0.013 0.000 2.623 12 G HA2 0.589 4.549 3.960 -0.000 0.000 0.290 12 G HA3 0.589 4.549 3.960 -0.000 0.000 0.290 12 G C -1.228 173.663 174.900 -0.014 0.000 1.437 12 G CA -0.705 44.381 45.100 -0.022 0.000 0.798 12 G HN 0.854 nan 8.290 nan 0.000 0.488 13 S N 0.936 116.626 115.700 -0.018 0.000 2.632 13 S HA 0.628 5.098 4.470 -0.000 0.000 0.271 13 S C -2.352 172.232 174.600 -0.027 0.000 1.260 13 S CA -0.793 57.399 58.200 -0.014 0.000 1.010 13 S CB 1.529 64.722 63.200 -0.012 0.000 0.965 13 S HN 0.434 nan 8.310 nan 0.000 0.534 14 P HA 0.205 nan 4.420 nan 0.000 0.269 14 P C 1.061 178.338 177.300 -0.039 0.000 1.215 14 P CA 0.650 63.730 63.100 -0.033 0.000 0.780 14 P CB 0.161 31.845 31.700 -0.026 0.000 0.898 15 G N -0.046 108.725 108.800 -0.050 0.000 2.382 15 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.259 15 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.259 15 G C 0.630 175.494 174.900 -0.060 0.000 1.009 15 G CA 0.279 45.347 45.100 -0.053 0.000 0.625 15 G HN 0.584 nan 8.290 nan 0.000 0.541 16 Q N -0.188 119.577 119.800 -0.058 0.000 2.447 16 Q HA 0.553 4.893 4.340 -0.000 0.000 0.180 16 Q C -0.041 175.906 176.000 -0.087 0.000 1.135 16 Q CA 0.675 56.441 55.803 -0.062 0.000 1.206 16 Q CB 0.604 29.312 28.738 -0.050 0.000 1.351 16 Q HN 0.302 nan 8.270 nan 0.000 0.646 17 S N -0.370 115.277 115.700 -0.089 0.000 2.572 17 S HA 0.488 4.958 4.470 -0.000 0.000 0.274 17 S C -1.456 173.075 174.600 -0.114 0.000 1.150 17 S CA -0.730 57.403 58.200 -0.113 0.000 0.944 17 S CB 1.112 64.254 63.200 -0.097 0.000 1.071 17 S HN 0.391 nan 8.310 nan 0.000 0.479 18 V N 1.834 121.657 119.914 -0.151 0.000 2.823 18 V HA 0.874 4.994 4.120 -0.000 0.000 0.312 18 V C -0.418 175.573 176.094 -0.171 0.000 1.072 18 V CA -0.606 61.607 62.300 -0.145 0.000 0.937 18 V CB 1.632 33.366 31.823 -0.148 0.000 1.013 18 V HN 0.707 nan 8.190 nan 0.000 0.430 19 T N 4.908 119.383 114.554 -0.132 0.000 2.829 19 T HA 0.750 5.100 4.350 -0.000 0.000 0.280 19 T C -0.342 174.290 174.700 -0.112 0.000 0.999 19 T CA -0.179 61.841 62.100 -0.134 0.000 0.983 19 T CB 1.313 70.131 68.868 -0.083 0.000 0.968 19 T HN 0.706 nan 8.240 nan 0.000 0.446 20 I N 2.594 123.075 120.570 -0.147 0.000 2.437 20 I HA 0.313 4.482 4.170 -0.000 0.000 0.279 20 I C 0.712 176.886 176.117 0.096 0.000 1.028 20 I CA -0.900 60.371 61.300 -0.049 0.000 1.142 20 I CB 1.221 39.166 38.000 -0.091 0.000 1.266 20 I HN 0.635 nan 8.210 nan 0.000 0.461 21 S N 4.518 120.301 115.700 0.139 0.000 2.572 21 S HA 0.300 4.769 4.470 -0.000 0.000 0.279 21 S C -0.177 174.606 174.600 0.305 0.000 1.341 21 S CA -0.458 57.866 58.200 0.207 0.000 1.043 21 S CB 1.443 64.721 63.200 0.129 0.000 0.887 21 S HN 0.829 nan 8.310 nan 0.000 0.516 22 c N 3.899 122.688 118.600 0.314 0.000 2.660 22 c HA 0.678 5.248 4.570 -0.000 0.000 0.336 22 c C -0.256 173.923 174.090 0.148 0.000 1.058 22 c CA 0.007 56.483 56.329 0.245 0.000 1.368 22 c CB -0.141 42.491 42.510 0.204 0.000 1.884 22 c HN 1.082 nan 8.230 nan 0.000 0.454 23 T N 3.877 118.502 114.554 0.119 0.000 2.791 23 T HA 0.729 5.079 4.350 -0.000 0.000 0.288 23 T C 0.528 175.270 174.700 0.070 0.000 0.999 23 T CA 0.662 62.815 62.100 0.089 0.000 0.952 23 T CB 0.918 69.836 68.868 0.083 0.000 0.938 23 T HN 1.157 nan 8.240 nan 0.000 0.444 24 G N 2.648 111.482 108.800 0.056 0.000 3.175 24 G HA2 0.762 4.722 3.960 -0.000 0.000 0.153 24 G HA3 0.762 4.722 3.960 -0.000 0.000 0.153 24 G C -0.089 174.835 174.900 0.039 0.000 1.216 24 G CA -0.141 44.987 45.100 0.046 0.000 0.943 24 G HN 1.055 nan 8.290 nan 0.000 0.611 25 T N -3.319 111.253 114.554 0.031 0.000 2.916 25 T HA 0.448 4.798 4.350 -0.000 0.000 0.292 25 T C 1.513 176.219 174.700 0.010 0.000 1.064 25 T CA 0.767 62.880 62.100 0.022 0.000 1.011 25 T CB 1.455 70.337 68.868 0.024 0.000 1.152 25 T HN 1.159 nan 8.240 nan 0.000 0.510 26 S N 0.864 116.563 115.700 -0.001 0.000 2.461 26 S HA -0.216 4.254 4.470 -0.000 0.000 0.246 26 S C 1.652 176.226 174.600 -0.043 0.000 1.007 26 S CA 0.706 58.891 58.200 -0.025 0.000 0.976 26 S CB -0.607 62.575 63.200 -0.030 0.000 0.763 26 S HN 0.695 nan 8.310 nan 0.000 0.508 27 R N 1.852 122.342 120.500 -0.016 0.000 2.189 27 R HA 0.158 4.498 4.340 -0.000 0.000 0.218 27 R C 0.904 177.212 176.300 0.014 0.000 1.074 27 R CA 1.354 57.448 56.100 -0.011 0.000 0.991 27 R CB -1.009 29.302 30.300 0.017 0.000 0.883 27 R HN 0.853 nan 8.270 nan 0.000 0.457 28 D N -1.245 119.165 120.400 0.017 0.000 3.361 28 D HA 0.051 4.691 4.640 -0.000 0.000 0.202 28 D C 1.494 177.856 176.300 0.102 0.000 1.208 28 D CA -0.511 53.512 54.000 0.039 0.000 1.397 28 D CB -0.393 40.367 40.800 -0.066 0.000 0.948 28 D HN -0.271 nan 8.370 nan 0.000 0.167 29 V N 0.665 120.611 119.914 0.053 0.000 2.277 29 V HA -0.235 3.885 4.120 -0.000 0.000 0.255 29 V C 2.260 178.394 176.094 0.066 0.000 1.074 29 V CA 2.562 64.901 62.300 0.064 0.000 1.058 29 V CB -1.085 30.765 31.823 0.046 0.000 0.656 29 V HN 0.652 nan 8.190 nan 0.000 0.449 30 G N -1.657 107.162 108.800 0.032 0.000 3.042 30 G HA2 0.272 4.232 3.960 -0.000 0.000 0.212 30 G HA3 0.272 4.232 3.960 -0.000 0.000 0.212 30 G C 1.046 175.915 174.900 -0.051 0.000 1.166 30 G CA 0.607 45.709 45.100 0.003 0.000 0.767 30 G HN 0.666 nan 8.290 nan 0.000 0.546 31 G N -1.003 107.744 108.800 -0.089 0.000 3.377 31 G HA2 0.486 4.445 3.960 -0.000 0.000 0.257 31 G HA3 0.486 4.445 3.960 -0.000 0.000 0.257 31 G C -0.371 174.147 174.900 -0.637 0.000 1.038 31 G CA -0.230 44.673 45.100 -0.329 0.000 0.809 31 G HN 0.260 nan 8.290 nan 0.000 0.526 32 Y N -1.482 118.866 120.300 0.079 0.000 2.670 32 Y HA 0.396 4.946 4.550 -0.000 0.000 0.334 32 Y C -0.378 175.568 175.900 0.078 0.000 1.185 32 Y CA -1.375 56.826 58.100 0.169 0.000 1.053 32 Y CB 1.186 39.873 38.460 0.378 0.000 1.298 32 Y HN -0.155 nan 8.280 nan 0.000 0.459 33 N N 0.681 119.459 118.700 0.130 0.000 2.451 33 N HA 0.168 4.907 4.740 -0.000 0.000 0.264 33 N C -1.507 173.735 175.510 -0.447 0.000 1.167 33 N CA -0.032 52.905 53.050 -0.189 0.000 0.898 33 N CB -0.258 38.044 38.487 -0.309 0.000 1.176 33 N HN 0.479 nan 8.380 nan 0.000 0.507 34 Y N -0.541 119.889 120.300 0.217 0.000 2.553 34 Y HA 0.341 4.891 4.550 -0.000 0.000 0.369 34 Y C 0.038 176.079 175.900 0.236 0.000 0.964 34 Y CA -0.698 57.531 58.100 0.215 0.000 1.156 34 Y CB 0.502 39.066 38.460 0.172 0.000 1.218 34 Y HN -0.230 nan 8.280 nan 0.000 0.630 35 V N 0.873 120.923 119.914 0.227 0.000 2.509 35 V HA 0.536 4.656 4.120 -0.000 0.000 0.284 35 V C 0.182 176.363 176.094 0.145 0.000 1.047 35 V CA -0.278 62.112 62.300 0.149 0.000 0.952 35 V CB 1.571 33.422 31.823 0.047 0.000 0.988 35 V HN 0.446 nan 8.190 nan 0.000 0.469 36 S N 2.589 118.347 115.700 0.096 0.000 2.549 36 S HA 0.650 5.119 4.470 -0.000 0.000 0.280 36 S C -1.535 172.912 174.600 -0.254 0.000 1.109 36 S CA -0.633 57.520 58.200 -0.077 0.000 0.905 36 S CB 1.470 64.494 63.200 -0.293 0.000 1.081 36 S HN 0.641 nan 8.310 nan 0.000 0.477 37 W N 1.601 122.809 121.300 -0.154 0.000 2.632 37 W HA 0.650 5.309 4.660 -0.000 0.000 0.328 37 W C -1.154 175.253 176.519 -0.187 0.000 1.044 37 W CA -0.530 56.806 57.345 -0.014 0.000 1.225 37 W CB 0.930 30.443 29.460 0.089 0.000 1.396 37 W HN 0.563 nan 8.180 nan 0.000 0.499 38 Y N 1.227 121.806 120.300 0.465 0.000 2.446 38 Y HA 0.329 4.879 4.550 -0.000 0.000 0.345 38 Y C 0.067 176.120 175.900 0.254 0.000 0.984 38 Y CA -1.302 56.965 58.100 0.279 0.000 1.058 38 Y CB 1.917 40.513 38.460 0.227 0.000 1.220 38 Y HN 0.275 nan 8.280 nan 0.000 0.455 39 Q N 3.009 122.911 119.800 0.169 0.000 2.271 39 Q HA 0.331 4.671 4.340 -0.000 0.000 0.258 39 Q C -1.352 174.489 176.000 -0.265 0.000 0.936 39 Q CA -0.709 54.916 55.803 -0.298 0.000 0.909 39 Q CB 1.422 29.982 28.738 -0.297 0.000 1.253 39 Q HN 0.771 nan 8.270 nan 0.000 0.440 40 Q N 2.953 122.538 119.800 -0.359 0.000 2.309 40 Q HA 0.265 4.605 4.340 -0.000 0.000 0.270 40 Q C -1.441 174.433 176.000 -0.210 0.000 1.023 40 Q CA -0.457 55.241 55.803 -0.174 0.000 0.758 40 Q CB 1.162 29.939 28.738 0.065 0.000 1.247 40 Q HN 0.771 nan 8.270 nan 0.000 0.455 41 H N 2.111 121.172 119.070 -0.015 0.000 2.499 41 H HA 0.365 4.921 4.556 -0.000 0.000 0.352 41 H C -2.136 173.207 175.328 0.025 0.000 1.237 41 H CA -2.003 54.046 56.048 0.003 0.000 1.343 41 H CB 0.730 30.484 29.762 -0.013 0.000 1.578 41 H HN 0.444 nan 8.280 nan 0.000 0.577 42 P HA 0.040 nan 4.420 nan 0.000 0.271 42 P C 0.626 177.959 177.300 0.056 0.000 1.226 42 P CA 0.901 64.056 63.100 0.093 0.000 0.765 42 P CB 0.608 32.340 31.700 0.054 0.000 0.835 43 G N 2.143 110.965 108.800 0.037 0.000 2.189 43 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.267 43 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.267 43 G C 0.076 174.985 174.900 0.015 0.000 0.975 43 G CA 0.193 45.303 45.100 0.018 0.000 0.644 43 G HN 0.540 nan 8.290 nan 0.000 0.537 44 K N 0.224 120.642 120.400 0.030 0.000 2.185 44 K HA 0.783 5.103 4.320 -0.000 0.000 0.240 44 K C 0.621 177.219 176.600 -0.003 0.000 0.983 44 K CA -0.341 55.959 56.287 0.022 0.000 0.873 44 K CB 1.642 34.173 32.500 0.052 0.000 1.118 44 K HN 0.472 nan 8.250 nan 0.000 0.441 45 A N 2.067 124.877 122.820 -0.017 0.000 2.425 45 A HA 0.297 4.617 4.320 -0.000 0.000 0.242 45 A C -2.200 175.358 177.584 -0.044 0.000 1.077 45 A CA -0.923 51.086 52.037 -0.046 0.000 0.781 45 A CB -0.589 18.387 19.000 -0.040 0.000 1.020 45 A HN 0.398 nan 8.150 nan 0.000 0.494 46 P HA 0.388 nan 4.420 nan 0.000 0.274 46 P C -0.837 176.478 177.300 0.025 0.000 1.237 46 P CA -0.301 62.772 63.100 -0.045 0.000 0.793 46 P CB 0.627 32.240 31.700 -0.145 0.000 0.977 47 K N 1.255 121.706 120.400 0.085 0.000 2.385 47 K HA 0.591 4.911 4.320 -0.000 0.000 0.248 47 K C -1.351 175.349 176.600 0.166 0.000 0.955 47 K CA -1.092 55.256 56.287 0.102 0.000 0.816 47 K CB 1.380 33.894 32.500 0.023 0.000 1.250 47 K HN 0.273 nan 8.250 nan 0.000 0.434 48 L N 4.895 126.173 121.223 0.093 0.000 2.319 48 L HA 0.318 4.658 4.340 -0.000 0.000 0.280 48 L C 0.452 177.267 176.870 -0.092 0.000 1.099 48 L CA -0.109 54.671 54.840 -0.100 0.000 0.828 48 L CB 0.602 42.558 42.059 -0.172 0.000 1.150 48 L HN 0.914 nan 8.230 nan 0.000 0.442 49 I N 2.735 123.244 120.570 -0.101 0.000 4.456 49 I HA 0.406 4.576 4.170 -0.000 0.000 0.329 49 I C -0.375 175.718 176.117 -0.041 0.000 1.313 49 I CA -0.093 61.140 61.300 -0.111 0.000 1.205 49 I CB 0.828 38.692 38.000 -0.226 0.000 1.179 49 I HN 0.265 nan 8.210 nan 0.000 0.419 50 I N 2.999 123.580 120.570 0.018 0.000 2.610 50 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 50 I C -1.317 174.825 176.117 0.042 0.000 1.163 50 I CA -0.263 61.073 61.300 0.058 0.000 1.044 50 I CB 1.798 39.947 38.000 0.247 0.000 1.251 50 I HN 0.317 nan 8.210 nan 0.000 0.424 51 H N 3.190 122.252 119.070 -0.014 0.000 2.622 51 H HA 0.583 5.139 4.556 -0.000 0.000 0.363 51 H C -0.707 174.641 175.328 0.032 0.000 1.151 51 H CA -0.631 55.403 56.048 -0.024 0.000 1.184 51 H CB 1.711 31.434 29.762 -0.065 0.000 1.643 51 H HN 0.541 nan 8.280 nan 0.000 0.531 52 D N 2.266 122.745 120.400 0.132 0.000 2.739 52 D HA -0.203 4.437 4.640 -0.000 0.000 0.240 52 D C 0.515 176.795 176.300 -0.033 0.000 1.114 52 D CA 0.880 54.890 54.000 0.017 0.000 0.695 52 D CB -1.080 39.736 40.800 0.026 0.000 1.078 52 D HN 0.632 nan 8.370 nan 0.000 0.434 53 V N -2.157 117.781 119.914 0.041 0.000 0.465 53 V HA -0.438 3.682 4.120 -0.000 0.000 0.092 53 V C 1.891 178.037 176.094 0.087 0.000 2.474 53 V CA 3.009 65.361 62.300 0.086 0.000 3.680 53 V CB -1.647 30.204 31.823 0.047 0.000 0.959 53 V HN 0.626 nan 8.190 nan 0.000 1.006 54 I N -4.105 116.460 120.570 -0.008 0.000 4.530 54 I HA 0.412 4.582 4.170 -0.000 0.000 0.318 54 I C 0.859 176.917 176.117 -0.098 0.000 1.257 54 I CA -0.178 61.105 61.300 -0.028 0.000 1.301 54 I CB 0.453 38.438 38.000 -0.025 0.000 1.297 54 I HN 0.191 nan 8.210 nan 0.000 0.451 55 I N 3.339 123.780 120.570 -0.215 0.000 2.836 55 I HA 0.207 4.377 4.170 -0.000 0.000 0.285 55 I C 0.440 176.332 176.117 -0.375 0.000 1.174 55 I CA 0.415 61.516 61.300 -0.332 0.000 1.405 55 I CB 0.339 38.028 38.000 -0.519 0.000 1.385 55 I HN 0.427 nan 8.210 nan 0.000 0.594 56 R N 5.975 126.349 120.500 -0.210 0.000 2.514 56 R HA 0.524 4.864 4.340 -0.000 0.000 0.296 56 R C -2.900 173.407 176.300 0.012 0.000 1.012 56 R CA -1.339 54.713 56.100 -0.079 0.000 0.897 56 R CB 2.027 32.315 30.300 -0.020 0.000 1.184 56 R HN 0.280 nan 8.270 nan 0.000 0.440 57 P HA 0.047 nan 4.420 nan 0.000 0.272 57 P C -0.458 176.873 177.300 0.052 0.000 1.254 57 P CA -0.389 62.779 63.100 0.114 0.000 0.795 57 P CB 0.572 32.321 31.700 0.082 0.000 1.022 58 S N -0.472 115.252 115.700 0.041 0.000 2.549 58 S HA 0.384 4.854 4.470 -0.000 0.000 0.283 58 S C 1.157 175.765 174.600 0.014 0.000 1.320 58 S CA 0.898 59.113 58.200 0.025 0.000 1.058 58 S CB -0.947 62.263 63.200 0.017 0.000 0.882 58 S HN 0.871 nan 8.310 nan 0.000 0.498 59 G N 2.415 111.225 108.800 0.016 0.000 2.221 59 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.265 59 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.265 59 G C -0.205 174.700 174.900 0.008 0.000 1.041 59 G CA 0.161 45.270 45.100 0.014 0.000 0.807 59 G HN 0.810 nan 8.290 nan 0.000 0.502 60 V N 0.844 120.764 119.914 0.010 0.000 2.407 60 V HA 0.448 4.568 4.120 -0.000 0.000 0.291 60 V C -1.692 174.448 176.094 0.076 0.000 1.018 60 V CA -1.822 60.473 62.300 -0.009 0.000 0.842 60 V CB 1.969 33.749 31.823 -0.073 0.000 0.996 60 V HN 0.131 nan 8.190 nan 0.000 0.426 61 P HA 0.046 nan 4.420 nan 0.000 0.265 61 P C 0.315 177.771 177.300 0.260 0.000 1.187 61 P CA 0.149 63.395 63.100 0.243 0.000 0.766 61 P CB 0.547 32.478 31.700 0.384 0.000 0.820 62 D N 3.132 123.604 120.400 0.120 0.000 2.371 62 D HA -0.103 4.537 4.640 -0.000 0.000 0.221 62 D C 1.619 177.921 176.300 0.003 0.000 0.986 62 D CA 0.474 54.513 54.000 0.065 0.000 0.899 62 D CB 0.006 40.821 40.800 0.024 0.000 0.902 62 D HN 0.496 nan 8.370 nan 0.000 0.530 63 R N 0.937 121.399 120.500 -0.063 0.000 2.189 63 R HA -0.071 4.269 4.340 -0.000 0.000 0.223 63 R C 0.407 176.482 176.300 -0.376 0.000 1.092 63 R CA 0.236 56.187 56.100 -0.248 0.000 0.989 63 R CB -0.938 29.158 30.300 -0.340 0.000 0.876 63 R HN 0.077 nan 8.270 nan 0.000 0.457 64 F N 2.197 122.095 119.950 -0.088 0.000 2.412 64 F HA 0.290 4.817 4.527 -0.000 0.000 0.348 64 F C 0.881 176.610 175.800 -0.119 0.000 1.102 64 F CA -0.017 57.908 58.000 -0.125 0.000 1.196 64 F CB 1.294 40.241 39.000 -0.088 0.000 1.144 64 F HN 0.107 nan 8.300 nan 0.000 0.541 65 S N 1.507 117.205 115.700 -0.004 0.000 2.587 65 S HA 0.891 5.361 4.470 -0.000 0.000 0.269 65 S C -0.942 173.600 174.600 -0.097 0.000 1.154 65 S CA -0.534 57.646 58.200 -0.035 0.000 0.824 65 S CB 1.599 64.772 63.200 -0.045 0.000 1.118 65 S HN 1.087 nan 8.310 nan 0.000 0.462 66 G N 0.268 109.045 108.800 -0.039 0.000 2.690 66 G HA2 0.793 4.753 3.960 -0.000 0.000 0.293 66 G HA3 0.793 4.753 3.960 -0.000 0.000 0.293 66 G C -0.830 174.107 174.900 0.062 0.000 1.399 66 G CA -0.187 44.918 45.100 0.008 0.000 0.890 66 G HN 1.801 nan 8.290 nan 0.000 0.485 67 S N -0.702 115.060 115.700 0.104 0.000 2.671 67 S HA 0.873 5.343 4.470 -0.000 0.000 0.277 67 S C -0.984 173.701 174.600 0.142 0.000 1.165 67 S CA -0.923 57.333 58.200 0.093 0.000 0.822 67 S CB 2.336 65.564 63.200 0.047 0.000 1.150 67 S HN 1.177 nan 8.310 nan 0.000 0.479 68 K N -0.780 119.682 120.400 0.103 0.000 2.512 68 K HA 0.820 5.140 4.320 -0.000 0.000 0.263 68 K C -1.433 175.206 176.600 0.065 0.000 0.966 68 K CA -0.664 55.685 56.287 0.103 0.000 0.851 68 K CB 2.011 34.573 32.500 0.103 0.000 1.395 68 K HN 1.035 nan 8.250 nan 0.000 0.440 69 S N -0.083 115.652 115.700 0.059 0.000 2.543 69 S HA 0.683 5.153 4.470 -0.000 0.000 0.271 69 S C 0.462 175.084 174.600 0.037 0.000 1.148 69 S CA -0.072 58.151 58.200 0.039 0.000 0.914 69 S CB 1.215 64.434 63.200 0.031 0.000 1.096 69 S HN 1.509 nan 8.310 nan 0.000 0.471 70 G N 3.694 112.509 108.800 0.026 0.000 2.583 70 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.292 70 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.292 70 G C 0.019 174.936 174.900 0.028 0.000 1.203 70 G CA 0.503 45.617 45.100 0.022 0.000 0.987 70 G HN 1.165 nan 8.290 nan 0.000 0.554 71 N N 0.903 119.622 118.700 0.032 0.000 2.320 71 N HA 0.416 5.156 4.740 -0.000 0.000 0.237 71 N C -0.653 174.891 175.510 0.056 0.000 1.129 71 N CA 0.490 53.562 53.050 0.038 0.000 0.854 71 N CB 0.856 39.361 38.487 0.030 0.000 1.083 71 N HN 0.509 nan 8.380 nan 0.000 0.504 72 T N 0.265 114.860 114.554 0.068 0.000 2.840 72 T HA 0.634 4.984 4.350 -0.000 0.000 0.287 72 T C -0.391 174.385 174.700 0.126 0.000 0.991 72 T CA -0.742 61.415 62.100 0.096 0.000 0.964 72 T CB 1.738 70.660 68.868 0.089 0.000 0.954 72 T HN 0.133 nan 8.240 nan 0.000 0.438 73 A N 2.312 125.238 122.820 0.177 0.000 2.320 73 A HA 0.910 5.230 4.320 -0.000 0.000 0.334 73 A C -0.043 177.802 177.584 0.435 0.000 1.147 73 A CA -0.767 51.432 52.037 0.270 0.000 0.820 73 A CB 1.410 20.552 19.000 0.237 0.000 1.218 73 A HN 0.664 nan 8.150 nan 0.000 0.482 74 S N -0.104 115.863 115.700 0.446 0.000 2.575 74 S HA 0.542 5.012 4.470 -0.000 0.000 0.278 74 S C -1.525 173.052 174.600 -0.037 0.000 1.139 74 S CA -0.427 57.924 58.200 0.251 0.000 0.954 74 S CB 0.985 64.244 63.200 0.099 0.000 1.054 74 S HN 0.940 nan 8.310 nan 0.000 0.483 75 L N 4.173 125.045 121.223 -0.585 0.000 2.295 75 L HA 0.728 5.068 4.340 -0.000 0.000 0.285 75 L C -0.416 176.171 176.870 -0.472 0.000 1.035 75 L CA 0.375 54.686 54.840 -0.881 0.000 0.806 75 L CB 1.753 42.799 42.059 -1.688 0.000 1.214 75 L HN 0.605 nan 8.230 nan 0.000 0.426 76 T N 6.502 120.848 114.554 -0.346 0.000 2.809 76 T HA 0.557 4.907 4.350 -0.000 0.000 0.284 76 T C -0.290 174.220 174.700 -0.316 0.000 0.992 76 T CA -0.131 61.806 62.100 -0.271 0.000 0.957 76 T CB 0.454 69.212 68.868 -0.183 0.000 0.942 76 T HN 0.421 nan 8.240 nan 0.000 0.439 77 I N 3.628 123.969 120.570 -0.382 0.000 2.307 77 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 77 I C 0.595 176.483 176.117 -0.382 0.000 1.021 77 I CA -0.628 60.352 61.300 -0.532 0.000 1.224 77 I CB 0.945 38.581 38.000 -0.605 0.000 1.376 77 I HN 0.539 nan 8.210 nan 0.000 0.470 78 S N 3.668 119.155 115.700 -0.356 0.000 2.472 78 S HA 0.719 5.189 4.470 -0.000 0.000 0.303 78 S C 0.584 175.058 174.600 -0.211 0.000 1.099 78 S CA -0.176 57.887 58.200 -0.228 0.000 1.077 78 S CB 1.735 64.832 63.200 -0.171 0.000 1.031 78 S HN 1.208 nan 8.310 nan 0.000 0.487 79 G N 1.463 110.171 108.800 -0.152 0.000 2.314 79 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.292 79 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.292 79 G C -0.186 174.630 174.900 -0.139 0.000 1.059 79 G CA -0.036 44.991 45.100 -0.121 0.000 0.982 79 G HN 1.162 nan 8.290 nan 0.000 0.505 80 L N -0.373 120.760 121.223 -0.150 0.000 2.593 80 L HA 0.272 4.612 4.340 -0.000 0.000 0.287 80 L C 0.780 177.599 176.870 -0.085 0.000 1.243 80 L CA 1.048 55.801 54.840 -0.144 0.000 0.890 80 L CB 0.365 42.351 42.059 -0.122 0.000 1.134 80 L HN 0.614 nan 8.230 nan 0.000 0.502 81 Q N 2.692 122.456 119.800 -0.060 0.000 3.353 81 Q HA 0.584 4.923 4.340 -0.000 0.000 0.302 81 Q C 0.636 176.640 176.000 0.006 0.000 0.991 81 Q CA -0.291 55.499 55.803 -0.021 0.000 0.827 81 Q CB 1.029 29.764 28.738 -0.006 0.000 1.694 81 Q HN 0.726 nan 8.270 nan 0.000 0.458 82 A N 0.793 123.620 122.820 0.011 0.000 1.850 82 A HA -0.097 4.223 4.320 -0.000 0.000 0.212 82 A C 1.325 178.925 177.584 0.026 0.000 1.208 82 A CA 1.394 53.431 52.037 -0.000 0.000 0.609 82 A CB -0.209 18.776 19.000 -0.024 0.000 0.860 82 A HN 0.649 nan 8.150 nan 0.000 0.448 83 E N 0.681 120.908 120.200 0.046 0.000 2.370 83 E HA 0.020 4.370 4.350 -0.000 0.000 0.194 83 E C -0.809 175.956 176.600 0.276 0.000 1.057 83 E CA 0.026 56.468 56.400 0.070 0.000 1.011 83 E CB -0.455 29.213 29.700 -0.054 0.000 1.132 83 E HN 0.421 nan 8.360 nan 0.000 0.450 84 D N 1.057 121.617 120.400 0.266 0.000 2.319 84 D HA 0.015 4.655 4.640 -0.000 0.000 0.230 84 D C -0.284 176.242 176.300 0.376 0.000 1.094 84 D CA 0.075 54.308 54.000 0.388 0.000 0.856 84 D CB 0.126 41.062 40.800 0.226 0.000 0.915 84 D HN 0.345 nan 8.370 nan 0.000 0.517 85 E N 0.991 121.362 120.200 0.285 0.000 1.865 85 E HA 0.413 4.763 4.350 -0.000 0.000 0.269 85 E C -0.271 176.471 176.600 0.236 0.000 1.177 85 E CA -0.179 56.350 56.400 0.215 0.000 0.932 85 E CB 0.654 30.430 29.700 0.126 0.000 1.066 85 E HN 0.134 nan 8.360 nan 0.000 0.405 86 A N 3.561 126.464 122.820 0.137 0.000 2.535 86 A HA 0.475 4.795 4.320 -0.000 0.000 0.296 86 A C -1.118 176.283 177.584 -0.305 0.000 1.248 86 A CA -0.753 51.194 52.037 -0.149 0.000 0.686 86 A CB 1.077 19.702 19.000 -0.625 0.000 1.315 86 A HN 0.527 nan 8.150 nan 0.000 0.460 87 H N -0.196 118.720 119.070 -0.257 0.000 2.527 87 H HA 0.450 5.006 4.556 -0.000 0.000 0.321 87 H C -1.525 173.527 175.328 -0.461 0.000 1.087 87 H CA 0.669 56.565 56.048 -0.253 0.000 1.337 87 H CB 0.796 30.422 29.762 -0.226 0.000 1.440 87 H HN 0.510 nan 8.280 nan 0.000 0.490 88 Y N 2.304 122.586 120.300 -0.031 0.000 2.335 88 Y HA 0.242 4.791 4.550 -0.000 0.000 0.338 88 Y C -0.592 175.388 175.900 0.132 0.000 0.977 88 Y CA -0.735 57.447 58.100 0.136 0.000 1.114 88 Y CB 1.090 39.652 38.460 0.171 0.000 1.182 88 Y HN 0.485 nan 8.280 nan 0.000 0.463 89 Y N 1.992 122.632 120.300 0.566 0.000 2.393 89 Y HA 0.513 5.063 4.550 -0.000 0.000 0.341 89 Y C 0.352 176.577 175.900 0.542 0.000 0.988 89 Y CA -1.365 57.044 58.100 0.515 0.000 1.078 89 Y CB 1.253 39.954 38.460 0.401 0.000 1.203 89 Y HN 0.773 nan 8.280 nan 0.000 0.453 90 c N 0.564 119.351 118.600 0.312 0.000 2.345 90 c HA 0.792 5.362 4.570 -0.000 0.000 0.369 90 c C -0.661 173.548 174.090 0.198 0.000 1.273 90 c CA -0.972 55.162 56.329 -0.325 0.000 2.310 90 c CB 0.708 42.470 42.510 -1.248 0.000 2.219 90 c HN 1.039 nan 8.230 nan 0.000 0.587 91 W N 0.445 121.608 121.300 -0.227 0.000 3.248 91 W HA 0.560 5.220 4.660 -0.000 0.000 0.311 91 W C -1.129 175.284 176.519 -0.176 0.000 1.258 91 W CA 0.024 57.242 57.345 -0.212 0.000 1.191 91 W CB 1.285 30.615 29.460 -0.216 0.000 1.389 91 W HN 1.017 nan 8.180 nan 0.000 0.561 92 S N 4.205 119.690 115.700 -0.357 0.000 2.537 92 S HA 0.506 4.976 4.470 -0.000 0.000 0.271 92 S C -1.720 172.621 174.600 -0.431 0.000 1.148 92 S CA -0.665 57.403 58.200 -0.221 0.000 0.868 92 S CB 0.669 63.802 63.200 -0.112 0.000 1.115 92 S HN 0.578 nan 8.310 nan 0.000 0.461 93 F N 3.932 123.666 119.950 -0.359 0.000 2.443 93 F HA 0.641 5.168 4.527 -0.000 0.000 0.353 93 F C 0.763 176.176 175.800 -0.644 0.000 1.101 93 F CA 0.020 57.700 58.000 -0.534 0.000 1.226 93 F CB 1.258 39.968 39.000 -0.484 0.000 1.140 93 F HN 0.685 nan 8.300 nan 0.000 0.557 94 A N 3.397 125.318 122.820 -1.499 0.000 2.469 94 A HA 0.539 4.859 4.320 -0.000 0.000 0.245 94 A C 1.329 178.116 177.584 -1.328 0.000 1.221 94 A CA 0.520 51.749 52.037 -1.347 0.000 0.946 94 A CB -0.543 17.350 19.000 -1.845 0.000 1.049 94 A HN 1.636 nan 8.150 nan 0.000 0.529 95 G N -0.085 107.348 108.800 -2.278 0.000 2.611 95 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.208 95 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.208 95 G C 1.228 175.653 174.900 -0.791 0.000 1.201 95 G CA 0.790 45.057 45.100 -1.389 0.000 0.739 95 G HN 1.398 nan 8.290 nan 0.000 0.528 96 S N -0.439 114.924 115.700 -0.563 0.000 2.603 96 S HA 0.632 5.102 4.470 -0.000 0.000 0.232 96 S C 0.221 174.744 174.600 -0.128 0.000 1.016 96 S CA 0.702 58.782 58.200 -0.201 0.000 0.976 96 S CB 0.219 63.402 63.200 -0.028 0.000 0.921 96 S HN 1.924 nan 8.310 nan 0.000 0.516 97 Y N -1.628 118.385 120.300 -0.479 0.000 2.689 97 Y HA 0.792 5.342 4.550 -0.000 0.000 0.333 97 Y C -1.662 173.879 175.900 -0.598 0.000 1.208 97 Y CA -2.066 55.781 58.100 -0.421 0.000 1.055 97 Y CB 0.381 38.690 38.460 -0.252 0.000 1.304 97 Y HN -0.080 nan 8.280 nan 0.000 0.455 98 Y N 0.963 121.133 120.300 -0.216 0.000 2.496 98 Y HA 0.725 5.275 4.550 -0.000 0.000 0.331 98 Y C -0.453 175.231 175.900 -0.360 0.000 1.140 98 Y CA -1.251 56.515 58.100 -0.557 0.000 1.166 98 Y CB 2.089 40.152 38.460 -0.661 0.000 1.249 98 Y HN 0.696 nan 8.280 nan 0.000 0.479 99 V N 2.837 122.502 119.914 -0.415 0.000 2.932 99 V HA 0.520 4.640 4.120 -0.000 0.000 0.307 99 V C -1.608 174.298 176.094 -0.313 0.000 1.147 99 V CA -1.031 61.157 62.300 -0.186 0.000 0.951 99 V CB 1.291 33.146 31.823 0.053 0.000 1.031 99 V HN 0.558 nan 8.190 nan 0.000 0.426 100 F N 3.729 123.708 119.950 0.048 0.000 2.371 100 F HA 0.756 5.283 4.527 -0.000 0.000 0.329 100 F C 1.290 177.173 175.800 0.138 0.000 1.107 100 F CA 0.789 58.883 58.000 0.157 0.000 1.137 100 F CB 1.347 40.430 39.000 0.138 0.000 1.214 100 F HN 0.683 nan 8.300 nan 0.000 0.536 101 G N -0.416 108.620 108.800 0.393 0.000 2.580 101 G HA2 0.343 4.303 3.960 -0.000 0.000 0.278 101 G HA3 0.343 4.303 3.960 -0.000 0.000 0.278 101 G C 0.708 175.836 174.900 0.380 0.000 1.212 101 G CA -0.095 45.184 45.100 0.299 0.000 0.939 101 G HN 0.727 nan 8.290 nan 0.000 0.513 102 T N -2.598 112.124 114.554 0.280 0.000 3.072 102 T HA 0.386 4.736 4.350 -0.000 0.000 0.266 102 T C 1.271 176.134 174.700 0.271 0.000 1.127 102 T CA 0.894 63.145 62.100 0.250 0.000 1.107 102 T CB -0.543 68.425 68.868 0.167 0.000 0.910 102 T HN 2.250 nan 8.240 nan 0.000 0.513 103 G N -0.329 108.611 108.800 0.233 0.000 2.690 103 G HA2 0.178 4.138 3.960 -0.000 0.000 0.686 103 G HA3 0.178 4.138 3.960 -0.000 0.000 0.686 103 G C -0.650 174.243 174.900 -0.011 0.000 1.277 103 G CA -0.605 44.390 45.100 -0.175 0.000 0.799 103 G HN 0.641 nan 8.290 nan 0.000 0.613 104 T N 1.253 115.788 114.554 -0.032 0.000 3.237 104 T HA 0.415 4.765 4.350 -0.000 0.000 0.319 104 T C -1.062 173.677 174.700 0.066 0.000 1.037 104 T CA -0.632 61.521 62.100 0.088 0.000 1.048 104 T CB 1.791 70.738 68.868 0.131 0.000 1.081 104 T HN 0.720 nan 8.240 nan 0.000 0.455 105 D N 2.598 123.003 120.400 0.008 0.000 2.363 105 D HA 0.245 4.885 4.640 -0.000 0.000 0.263 105 D C -0.222 176.051 176.300 -0.044 0.000 1.258 105 D CA 0.170 54.055 54.000 -0.192 0.000 0.907 105 D CB 0.634 41.381 40.800 -0.088 0.000 1.107 105 D HN 0.173 nan 8.370 nan 0.000 0.495 106 V N 4.395 124.315 119.914 0.010 0.000 2.364 106 V HA 0.248 4.368 4.120 -0.000 0.000 0.272 106 V C 0.556 176.679 176.094 0.049 0.000 1.036 106 V CA -0.403 61.932 62.300 0.059 0.000 0.880 106 V CB 1.406 33.302 31.823 0.121 0.000 0.991 106 V HN 0.501 nan 8.190 nan 0.000 0.460 107 T N 4.549 119.127 114.554 0.040 0.000 2.867 107 T HA 0.512 4.862 4.350 -0.000 0.000 0.282 107 T C -0.206 174.527 174.700 0.055 0.000 1.000 107 T CA -0.443 61.696 62.100 0.065 0.000 1.042 107 T CB 1.842 70.753 68.868 0.073 0.000 0.973 107 T HN 0.286 nan 8.240 nan 0.000 0.465 108 V N 4.725 124.680 119.914 0.068 0.000 2.311 108 V HA 0.299 4.419 4.120 -0.000 0.000 0.275 108 V C 0.338 176.468 176.094 0.061 0.000 1.022 108 V CA -0.632 61.694 62.300 0.044 0.000 0.830 108 V CB 0.369 32.208 31.823 0.027 0.000 1.012 108 V HN 0.719 nan 8.190 nan 0.000 0.452 109 L N 4.239 125.493 121.223 0.052 0.000 2.425 109 L HA 0.657 4.997 4.340 -0.000 0.000 0.225 109 L C 1.573 178.471 176.870 0.048 0.000 1.222 109 L CA 1.370 56.250 54.840 0.067 0.000 0.832 109 L CB -0.060 42.029 42.059 0.049 0.000 1.238 109 L HN 0.818 nan 8.230 nan 0.000 0.533 110 G N -1.056 107.778 108.800 0.056 0.000 3.299 110 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.251 110 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.251 110 G C -0.431 174.496 174.900 0.045 0.000 1.741 110 G CA -0.053 45.068 45.100 0.035 0.000 1.151 110 G HN 0.929 nan 8.290 nan 0.000 0.561 111 Q N 1.340 121.134 119.800 -0.011 0.000 2.967 111 Q HA -0.014 4.325 4.340 -0.000 0.000 0.316 111 Q C -2.173 173.813 176.000 -0.023 0.000 1.642 111 Q CA 0.926 56.678 55.803 -0.086 0.000 0.531 111 Q CB -1.072 27.490 28.738 -0.294 0.000 1.288 111 Q HN 0.675 nan 8.270 nan 0.000 0.573 112 P HA 0.002 nan 4.420 nan 0.000 0.271 112 P C -0.435 176.932 177.300 0.111 0.000 1.216 112 P CA -0.137 62.979 63.100 0.027 0.000 0.776 112 P CB 0.835 32.533 31.700 -0.003 0.000 0.881 113 K N 1.975 122.497 120.400 0.202 0.000 2.527 113 K HA 0.230 4.550 4.320 -0.000 0.000 0.278 113 K C -0.601 176.145 176.600 0.242 0.000 0.981 113 K CA 0.074 56.547 56.287 0.310 0.000 1.009 113 K CB 0.079 32.721 32.500 0.235 0.000 0.895 113 K HN 0.604 nan 8.250 nan 0.000 0.493 114 A N 4.552 127.549 122.820 0.295 0.000 2.374 114 A HA 0.358 4.678 4.320 -0.000 0.000 0.305 114 A C -0.989 176.654 177.584 0.098 0.000 1.053 114 A CA -1.029 51.105 52.037 0.161 0.000 0.726 114 A CB 0.814 19.889 19.000 0.124 0.000 1.229 114 A HN 0.833 nan 8.150 nan 0.000 0.431 115 N N 2.478 121.219 118.700 0.068 0.000 2.529 115 N HA 0.371 5.111 4.740 -0.000 0.000 0.278 115 N C -2.765 172.733 175.510 -0.021 0.000 1.146 115 N CA -1.195 51.868 53.050 0.021 0.000 0.980 115 N CB 0.517 39.037 38.487 0.056 0.000 1.124 115 N HN 0.313 nan 8.380 nan 0.000 0.458 116 P HA -0.023 nan 4.420 nan 0.000 0.262 116 P C 0.060 177.344 177.300 -0.027 0.000 1.182 116 P CA 0.208 63.262 63.100 -0.077 0.000 0.761 116 P CB 0.151 31.724 31.700 -0.210 0.000 0.795 117 T N 1.482 116.045 114.554 0.016 0.000 2.767 117 T HA 0.473 4.823 4.350 -0.000 0.000 0.284 117 T C -0.442 174.246 174.700 -0.020 0.000 0.973 117 T CA -0.567 61.531 62.100 -0.003 0.000 0.996 117 T CB 0.236 69.111 68.868 0.012 0.000 0.927 117 T HN 0.015 nan 8.240 nan 0.000 0.456 118 V N 4.689 124.571 119.914 -0.054 0.000 2.459 118 V HA 0.598 4.718 4.120 -0.000 0.000 0.295 118 V C 0.295 176.335 176.094 -0.088 0.000 1.029 118 V CA -0.717 61.533 62.300 -0.083 0.000 0.874 118 V CB 1.918 33.667 31.823 -0.124 0.000 0.985 118 V HN 1.125 nan 8.190 nan 0.000 0.438 119 T N 5.816 120.317 114.554 -0.088 0.000 2.863 119 T HA 0.705 5.055 4.350 -0.000 0.000 0.285 119 T C -1.123 173.469 174.700 -0.181 0.000 1.009 119 T CA -0.392 61.620 62.100 -0.147 0.000 0.989 119 T CB 1.693 70.522 68.868 -0.066 0.000 1.004 119 T HN 0.444 nan 8.240 nan 0.000 0.455 120 L N 3.413 124.440 121.223 -0.327 0.000 2.441 120 L HA 0.705 5.045 4.340 -0.000 0.000 0.270 120 L C -2.007 174.657 176.870 -0.343 0.000 0.973 120 L CA -0.777 53.938 54.840 -0.208 0.000 0.842 120 L CB 0.659 42.650 42.059 -0.113 0.000 1.239 120 L HN 0.561 nan 8.230 nan 0.000 0.406 121 F N 6.323 126.290 119.950 0.029 0.000 2.450 121 F HA 0.747 5.274 4.527 -0.000 0.000 0.332 121 F C -1.901 173.896 175.800 -0.005 0.000 1.093 121 F CA -1.604 56.406 58.000 0.016 0.000 1.003 121 F CB 1.476 40.473 39.000 -0.006 0.000 1.151 121 F HN 0.407 nan 8.300 nan 0.000 0.474 122 P HA 0.254 nan 4.420 nan 0.000 0.278 122 P C -2.734 174.448 177.300 -0.197 0.000 1.258 122 P CA -1.884 61.191 63.100 -0.042 0.000 0.811 122 P CB 0.251 32.033 31.700 0.136 0.000 1.063 123 P HA -0.053 nan 4.420 nan 0.000 0.263 123 P C 0.504 177.666 177.300 -0.230 0.000 1.168 123 P CA 0.706 63.517 63.100 -0.482 0.000 0.759 123 P CB 0.027 31.206 31.700 -0.868 0.000 0.782 124 S N 2.542 118.153 115.700 -0.149 0.000 2.563 124 S HA 0.010 4.480 4.470 -0.000 0.000 0.284 124 S C 1.601 176.163 174.600 -0.064 0.000 1.331 124 S CA -0.007 58.144 58.200 -0.082 0.000 1.047 124 S CB 0.101 63.253 63.200 -0.080 0.000 0.859 124 S HN 0.386 nan 8.310 nan 0.000 0.514 125 S N 2.671 118.359 115.700 -0.020 0.000 2.378 125 S HA -0.148 4.322 4.470 -0.000 0.000 0.221 125 S C 1.806 176.397 174.600 -0.015 0.000 1.037 125 S CA 1.498 59.698 58.200 -0.000 0.000 1.069 125 S CB -0.688 62.521 63.200 0.015 0.000 1.006 125 S HN 0.892 nan 8.310 nan 0.000 0.423 126 E N 0.512 120.700 120.200 -0.020 0.000 2.187 126 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 126 E C 2.100 178.679 176.600 -0.034 0.000 1.004 126 E CA 1.342 57.728 56.400 -0.023 0.000 0.813 126 E CB -0.113 29.573 29.700 -0.025 0.000 0.736 126 E HN 0.601 nan 8.360 nan 0.000 0.468 127 E N -0.025 120.143 120.200 -0.053 0.000 2.158 127 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 127 E C 2.252 178.814 176.600 -0.063 0.000 0.982 127 E CA 0.352 56.712 56.400 -0.067 0.000 0.823 127 E CB 0.046 29.688 29.700 -0.095 0.000 0.766 127 E HN 0.261 nan 8.360 nan 0.000 0.468 128 L N 0.738 121.925 121.223 -0.059 0.000 2.056 128 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 128 L C 2.634 179.502 176.870 -0.004 0.000 1.078 128 L CA 1.241 56.063 54.840 -0.031 0.000 0.749 128 L CB -0.414 41.645 42.059 -0.002 0.000 0.901 128 L HN 0.132 nan 8.230 nan 0.000 0.433 129 Q N -0.018 119.781 119.800 -0.003 0.000 2.234 129 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 129 Q C 2.048 178.046 176.000 -0.003 0.000 0.980 129 Q CA 1.403 57.208 55.803 0.003 0.000 0.869 129 Q CB -0.253 28.486 28.738 0.002 0.000 0.912 129 Q HN 0.578 nan 8.270 nan 0.000 0.436 130 A N 0.788 123.600 122.820 -0.013 0.000 2.278 130 A HA -0.034 4.286 4.320 -0.000 0.000 0.212 130 A C 0.645 178.221 177.584 -0.015 0.000 1.213 130 A CA -0.023 52.005 52.037 -0.016 0.000 0.840 130 A CB -0.199 18.786 19.000 -0.025 0.000 0.866 130 A HN 0.518 nan 8.150 nan 0.000 0.489 131 N N -0.987 117.708 118.700 -0.009 0.000 2.708 131 N HA -0.141 4.599 4.740 -0.000 0.000 0.251 131 N C -0.609 174.893 175.510 -0.013 0.000 1.123 131 N CA 1.005 54.054 53.050 -0.001 0.000 0.739 131 N CB -0.410 38.081 38.487 0.007 0.000 1.113 131 N HN 0.517 nan 8.380 nan 0.000 0.561 132 K N 0.318 120.698 120.400 -0.034 0.000 2.211 132 K HA 0.788 5.108 4.320 -0.000 0.000 0.237 132 K C -0.307 176.238 176.600 -0.091 0.000 1.002 132 K CA -0.356 55.898 56.287 -0.055 0.000 0.885 132 K CB 1.994 34.458 32.500 -0.061 0.000 1.136 132 K HN 0.184 nan 8.250 nan 0.000 0.448 133 A N 0.814 123.559 122.820 -0.124 0.000 2.480 133 A HA 0.465 4.785 4.320 -0.000 0.000 0.289 133 A C -1.169 176.271 177.584 -0.241 0.000 1.044 133 A CA -0.628 51.276 52.037 -0.222 0.000 0.761 133 A CB 1.224 20.058 19.000 -0.277 0.000 1.289 133 A HN 0.488 nan 8.150 nan 0.000 0.401 134 T N 3.012 117.417 114.554 -0.248 0.000 2.809 134 T HA 0.571 4.920 4.350 -0.000 0.000 0.284 134 T C -0.546 174.025 174.700 -0.215 0.000 0.992 134 T CA -0.248 61.740 62.100 -0.188 0.000 0.957 134 T CB 0.737 69.574 68.868 -0.051 0.000 0.942 134 T HN 0.439 nan 8.240 nan 0.000 0.439 135 L N 3.135 124.206 121.223 -0.254 0.000 2.289 135 L HA 0.593 4.933 4.340 -0.000 0.000 0.285 135 L C -0.183 176.687 176.870 -0.001 0.000 1.049 135 L CA -0.722 54.040 54.840 -0.130 0.000 0.804 135 L CB 1.198 43.193 42.059 -0.106 0.000 1.195 135 L HN 0.361 nan 8.230 nan 0.000 0.428 136 V N 1.872 121.846 119.914 0.101 0.000 2.347 136 V HA 0.286 4.406 4.120 -0.000 0.000 0.280 136 V C -0.363 175.807 176.094 0.126 0.000 1.021 136 V CA -0.553 61.744 62.300 -0.005 0.000 0.847 136 V CB 1.503 33.359 31.823 0.055 0.000 0.990 136 V HN 0.892 nan 8.190 nan 0.000 0.444 137 c N 7.557 126.204 118.600 0.079 0.000 2.281 137 c HA 0.667 5.237 4.570 -0.000 0.000 0.323 137 c C -0.212 173.835 174.090 -0.071 0.000 1.270 137 c CA -0.530 55.781 56.329 -0.031 0.000 1.559 137 c CB -0.727 41.632 42.510 -0.253 0.000 2.239 137 c HN 0.868 nan 8.230 nan 0.000 0.488 138 L N 7.993 129.199 121.223 -0.027 0.000 2.294 138 L HA 0.542 4.881 4.340 -0.000 0.000 0.283 138 L C -0.258 176.618 176.870 0.009 0.000 1.015 138 L CA -0.239 54.610 54.840 0.015 0.000 0.831 138 L CB 0.963 43.075 42.059 0.090 0.000 1.217 138 L HN 0.569 nan 8.230 nan 0.000 0.420 139 I N 2.729 123.312 120.570 0.021 0.000 2.359 139 I HA 0.495 4.665 4.170 -0.000 0.000 0.294 139 I C 0.122 176.352 176.117 0.188 0.000 0.987 139 I CA -0.131 61.181 61.300 0.019 0.000 1.225 139 I CB 1.616 39.546 38.000 -0.115 0.000 1.366 139 I HN 0.583 nan 8.210 nan 0.000 0.466 140 S N 2.743 118.570 115.700 0.211 0.000 2.579 140 S HA 0.408 4.878 4.470 -0.000 0.000 0.272 140 S C -0.588 174.158 174.600 0.244 0.000 1.141 140 S CA -0.851 57.496 58.200 0.245 0.000 0.843 140 S CB 2.049 65.325 63.200 0.127 0.000 1.122 140 S HN 0.766 nan 8.310 nan 0.000 0.468 141 D N 0.306 120.795 120.400 0.148 0.000 2.800 141 D HA -0.138 4.502 4.640 -0.000 0.000 0.232 141 D C -0.341 176.033 176.300 0.122 0.000 1.137 141 D CA 1.299 55.343 54.000 0.073 0.000 0.718 141 D CB -1.559 39.273 40.800 0.054 0.000 1.084 141 D HN 0.569 nan 8.370 nan 0.000 0.432 142 F N -0.663 119.306 119.950 0.030 0.000 2.497 142 F HA 0.771 5.298 4.527 -0.000 0.000 0.331 142 F C -0.489 175.413 175.800 0.170 0.000 1.060 142 F CA -1.335 56.617 58.000 -0.080 0.000 0.989 142 F CB 1.243 40.035 39.000 -0.345 0.000 1.245 142 F HN -0.065 nan 8.300 nan 0.000 0.486 143 Y N 1.242 121.590 120.300 0.079 0.000 2.457 143 Y HA 0.372 4.922 4.550 -0.000 0.000 0.322 143 Y C -2.998 173.161 175.900 0.432 0.000 1.218 143 Y CA -2.103 56.137 58.100 0.234 0.000 1.116 143 Y CB 1.877 40.432 38.460 0.159 0.000 1.335 143 Y HN 0.563 nan 8.280 nan 0.000 0.452 144 P HA 0.132 nan 4.420 nan 0.000 0.271 144 P C -0.092 177.036 177.300 -0.286 0.000 1.233 144 P CA 0.193 62.821 63.100 -0.787 0.000 0.789 144 P CB 0.684 32.077 31.700 -0.513 0.000 0.951 145 G N 0.248 108.557 108.800 -0.818 0.000 2.741 145 G HA2 0.477 4.436 3.960 -0.000 0.000 0.301 145 G HA3 0.477 4.436 3.960 -0.000 0.000 0.301 145 G C -0.278 174.458 174.900 -0.274 0.000 0.834 145 G CA -0.017 44.538 45.100 -0.909 0.000 1.683 145 G HN 0.690 nan 8.290 nan 0.000 0.506 146 A N 1.175 124.070 122.820 0.126 0.000 2.549 146 A HA 0.874 5.194 4.320 -0.000 0.000 0.297 146 A C -0.846 176.821 177.584 0.139 0.000 1.061 146 A CA -0.600 51.481 52.037 0.073 0.000 0.690 146 A CB 2.035 21.016 19.000 -0.032 0.000 1.287 146 A HN 1.712 nan 8.150 nan 0.000 0.402 147 V N -1.329 118.600 119.914 0.025 0.000 2.903 147 V HA 0.625 4.745 4.120 -0.000 0.000 0.289 147 V C -0.610 175.444 176.094 -0.068 0.000 1.355 147 V CA -0.593 61.658 62.300 -0.082 0.000 0.953 147 V CB 1.026 32.670 31.823 -0.297 0.000 1.102 147 V HN 0.842 nan 8.190 nan 0.000 0.435 148 T N 3.816 118.324 114.554 -0.076 0.000 2.753 148 T HA 0.602 4.952 4.350 -0.000 0.000 0.297 148 T C 0.019 174.666 174.700 -0.089 0.000 0.981 148 T CA -0.285 61.781 62.100 -0.056 0.000 0.956 148 T CB 1.299 70.141 68.868 -0.043 0.000 0.936 148 T HN 0.685 nan 8.240 nan 0.000 0.463 149 V N 2.860 122.728 119.914 -0.077 0.000 2.686 149 V HA 0.783 4.903 4.120 -0.000 0.000 0.295 149 V C 0.297 176.337 176.094 -0.092 0.000 1.057 149 V CA -0.620 61.597 62.300 -0.137 0.000 1.012 149 V CB 1.313 33.062 31.823 -0.125 0.000 1.006 149 V HN 1.031 nan 8.190 nan 0.000 0.477 150 A N 3.815 126.522 122.820 -0.189 0.000 2.427 150 A HA 0.733 5.053 4.320 -0.000 0.000 0.298 150 A C -1.518 175.965 177.584 -0.168 0.000 1.036 150 A CA -0.629 51.366 52.037 -0.070 0.000 0.701 150 A CB 0.815 19.790 19.000 -0.042 0.000 1.250 150 A HN 0.732 nan 8.150 nan 0.000 0.412 151 W N 1.607 122.922 121.300 0.026 0.000 2.390 151 W HA 0.741 5.401 4.660 -0.000 0.000 0.362 151 W C 0.153 176.704 176.519 0.053 0.000 1.206 151 W CA -0.274 57.101 57.345 0.051 0.000 1.355 151 W CB 1.137 30.639 29.460 0.070 0.000 1.278 151 W HN 0.404 nan 8.180 nan 0.000 0.653 152 K N 0.930 121.532 120.400 0.337 0.000 2.523 152 K HA 0.696 5.015 4.320 -0.000 0.000 0.257 152 K C -1.409 175.265 176.600 0.123 0.000 0.932 152 K CA -0.988 55.401 56.287 0.170 0.000 0.812 152 K CB 1.920 34.465 32.500 0.075 0.000 1.326 152 K HN 0.491 nan 8.250 nan 0.000 0.433 153 A N 2.593 125.368 122.820 -0.075 0.000 2.304 153 A HA 0.613 4.933 4.320 -0.000 0.000 0.314 153 A C -0.072 177.394 177.584 -0.198 0.000 1.187 153 A CA -0.270 51.501 52.037 -0.444 0.000 0.810 153 A CB 0.353 18.865 19.000 -0.813 0.000 1.183 153 A HN 0.821 nan 8.150 nan 0.000 0.487 154 D N 1.828 122.114 120.400 -0.190 0.000 3.574 154 D HA -0.295 4.345 4.640 -0.000 0.000 0.153 154 D C 1.529 177.804 176.300 -0.042 0.000 0.965 154 D CA 2.309 56.261 54.000 -0.079 0.000 1.047 154 D CB -1.148 39.633 40.800 -0.031 0.000 0.492 154 D HN 0.882 nan 8.370 nan 0.000 0.492 155 G N -0.109 108.680 108.800 -0.018 0.000 2.418 155 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.217 155 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.217 155 G C 0.692 175.593 174.900 0.003 0.000 1.158 155 G CA 1.331 46.427 45.100 -0.006 0.000 0.771 155 G HN 0.363 nan 8.290 nan 0.000 0.545 156 S N 2.033 117.738 115.700 0.009 0.000 2.523 156 S HA 0.420 4.890 4.470 -0.000 0.000 0.275 156 S C -2.255 172.369 174.600 0.040 0.000 1.281 156 S CA -1.070 57.145 58.200 0.026 0.000 1.050 156 S CB 1.704 64.927 63.200 0.038 0.000 0.937 156 S HN 0.090 nan 8.310 nan 0.000 0.492 157 P HA 0.003 nan 4.420 nan 0.000 0.264 157 P C -0.636 176.718 177.300 0.090 0.000 1.183 157 P CA 0.001 63.147 63.100 0.078 0.000 0.763 157 P CB 0.423 32.160 31.700 0.061 0.000 0.807 158 V N 3.697 123.691 119.914 0.134 0.000 2.409 158 V HA 0.301 4.421 4.120 -0.000 0.000 0.291 158 V C 0.749 176.914 176.094 0.118 0.000 1.020 158 V CA -0.413 61.956 62.300 0.115 0.000 0.848 158 V CB 1.326 33.217 31.823 0.114 0.000 0.990 158 V HN 0.384 nan 8.190 nan 0.000 0.430 159 K N 4.745 125.193 120.400 0.079 0.000 2.367 159 K HA 0.512 4.832 4.320 -0.000 0.000 0.194 159 K C 0.687 177.308 176.600 0.035 0.000 1.027 159 K CA 0.667 56.996 56.287 0.070 0.000 1.075 159 K CB 0.797 33.332 32.500 0.060 0.000 0.845 159 K HN 0.836 nan 8.250 nan 0.000 0.529 160 A N 0.629 123.458 122.820 0.015 0.000 2.276 160 A HA 0.534 4.853 4.320 -0.000 0.000 0.300 160 A C 0.803 178.356 177.584 -0.052 0.000 1.235 160 A CA 0.123 52.157 52.037 -0.006 0.000 0.867 160 A CB 0.061 19.065 19.000 0.007 0.000 1.137 160 A HN 0.375 nan 8.150 nan 0.000 0.527 161 G N 1.399 110.167 108.800 -0.053 0.000 2.198 161 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.257 161 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.257 161 G C 0.000 174.817 174.900 -0.138 0.000 1.042 161 G CA 0.184 45.232 45.100 -0.086 0.000 0.791 161 G HN 1.292 nan 8.290 nan 0.000 0.502 162 V N 1.026 120.881 119.914 -0.099 0.000 2.364 162 V HA 0.452 4.572 4.120 -0.000 0.000 0.272 162 V C -0.073 176.037 176.094 0.026 0.000 1.036 162 V CA -0.614 61.630 62.300 -0.094 0.000 0.880 162 V CB 1.590 33.427 31.823 0.022 0.000 0.991 162 V HN 0.311 nan 8.190 nan 0.000 0.460 163 E N 3.216 123.461 120.200 0.075 0.000 2.113 163 E HA 0.440 4.790 4.350 -0.000 0.000 0.273 163 E C -0.421 176.324 176.600 0.243 0.000 0.924 163 E CA -0.264 56.219 56.400 0.138 0.000 0.764 163 E CB 1.904 31.668 29.700 0.106 0.000 1.104 163 E HN 0.585 nan 8.360 nan 0.000 0.406 164 T N 1.793 116.467 114.554 0.199 0.000 2.829 164 T HA 0.345 4.695 4.350 -0.000 0.000 0.280 164 T C 0.445 175.246 174.700 0.170 0.000 0.999 164 T CA -0.706 61.519 62.100 0.208 0.000 0.983 164 T CB 1.346 70.321 68.868 0.178 0.000 0.968 164 T HN 0.477 nan 8.240 nan 0.000 0.446 165 T N 0.278 114.942 114.554 0.183 0.000 2.788 165 T HA 0.391 4.741 4.350 -0.000 0.000 0.287 165 T C 0.252 175.031 174.700 0.132 0.000 1.007 165 T CA -0.917 61.276 62.100 0.155 0.000 1.005 165 T CB 0.385 69.357 68.868 0.173 0.000 1.012 165 T HN 0.693 nan 8.240 nan 0.000 0.530 166 K N 0.663 121.135 120.400 0.119 0.000 2.202 166 K HA 0.424 4.744 4.320 -0.000 0.000 0.264 166 K C -2.743 173.951 176.600 0.156 0.000 1.010 166 K CA -1.618 54.739 56.287 0.116 0.000 0.940 166 K CB -0.200 32.356 32.500 0.094 0.000 0.983 166 K HN 0.288 nan 8.250 nan 0.000 0.475 167 P HA -0.015 nan 4.420 nan 0.000 0.269 167 P C -1.241 176.213 177.300 0.256 0.000 1.209 167 P CA -0.137 63.108 63.100 0.242 0.000 0.776 167 P CB 0.829 32.608 31.700 0.132 0.000 0.876 168 S N 0.479 116.384 115.700 0.341 0.000 2.546 168 S HA 0.424 4.894 4.470 -0.000 0.000 0.272 168 S C -0.788 173.896 174.600 0.140 0.000 1.140 168 S CA -1.164 57.213 58.200 0.295 0.000 0.920 168 S CB 1.123 64.420 63.200 0.162 0.000 1.083 168 S HN 0.211 nan 8.310 nan 0.000 0.476 169 K N 1.878 122.242 120.400 -0.059 0.000 2.466 169 K HA 0.046 4.366 4.320 -0.000 0.000 0.278 169 K C 0.310 176.760 176.600 -0.251 0.000 1.048 169 K CA 0.535 56.540 56.287 -0.469 0.000 1.088 169 K CB 0.216 32.560 32.500 -0.259 0.000 0.884 169 K HN 0.646 nan 8.250 nan 0.000 0.478 170 Q N 0.998 120.612 119.800 -0.310 0.000 2.249 170 Q HA 0.093 4.433 4.340 -0.000 0.000 0.226 170 Q C 1.232 177.137 176.000 -0.157 0.000 0.983 170 Q CA -0.169 55.532 55.803 -0.169 0.000 0.930 170 Q CB 1.174 29.822 28.738 -0.150 0.000 1.193 170 Q HN 0.799 nan 8.270 nan 0.000 0.508 171 S N 0.653 116.287 115.700 -0.111 0.000 2.382 171 S HA -0.164 4.306 4.470 -0.000 0.000 0.228 171 S C 1.083 175.597 174.600 -0.144 0.000 1.027 171 S CA 1.371 59.498 58.200 -0.123 0.000 0.991 171 S CB -0.358 62.782 63.200 -0.099 0.000 0.823 171 S HN 0.760 nan 8.310 nan 0.000 0.469 172 N N 1.980 120.604 118.700 -0.127 0.000 2.413 172 N HA 0.018 4.758 4.740 -0.000 0.000 0.207 172 N C -0.110 175.309 175.510 -0.151 0.000 1.206 172 N CA 0.329 53.304 53.050 -0.125 0.000 0.832 172 N CB -1.340 37.090 38.487 -0.095 0.000 1.037 172 N HN 0.619 nan 8.380 nan 0.000 0.467 173 N N -0.898 117.694 118.700 -0.181 0.000 2.815 173 N HA -0.182 4.558 4.740 -0.000 0.000 0.247 173 N C -0.740 174.636 175.510 -0.224 0.000 1.030 173 N CA 0.885 53.815 53.050 -0.199 0.000 0.881 173 N CB -0.412 37.994 38.487 -0.136 0.000 1.134 173 N HN 0.525 nan 8.380 nan 0.000 0.582 174 K N -0.130 120.133 120.400 -0.227 0.000 2.209 174 K HA 0.404 4.724 4.320 -0.000 0.000 0.238 174 K C -0.295 176.029 176.600 -0.459 0.000 1.028 174 K CA -0.154 56.035 56.287 -0.164 0.000 0.935 174 K CB 0.528 32.981 32.500 -0.079 0.000 1.162 174 K HN -0.020 nan 8.250 nan 0.000 0.485 175 Y N -0.797 119.263 120.300 -0.399 0.000 2.618 175 Y HA 0.574 5.124 4.550 -0.000 0.000 0.326 175 Y C -0.077 175.539 175.900 -0.473 0.000 1.168 175 Y CA -0.768 56.974 58.100 -0.596 0.000 1.269 175 Y CB 1.815 39.655 38.460 -1.033 0.000 1.388 175 Y HN 0.644 nan 8.280 nan 0.000 0.528 176 A N 0.143 122.967 122.820 0.007 0.000 2.572 176 A HA 0.939 5.259 4.320 -0.000 0.000 0.295 176 A C -1.651 176.178 177.584 0.409 0.000 1.072 176 A CA -0.158 52.049 52.037 0.283 0.000 0.691 176 A CB 1.288 20.379 19.000 0.152 0.000 1.291 176 A HN 1.078 nan 8.150 nan 0.000 0.404 177 A N 0.298 123.363 122.820 0.408 0.000 2.609 177 A HA 0.948 5.268 4.320 -0.000 0.000 0.291 177 A C -0.552 177.135 177.584 0.170 0.000 1.096 177 A CA 0.060 52.263 52.037 0.275 0.000 0.684 177 A CB 1.314 20.473 19.000 0.264 0.000 1.282 177 A HN 2.103 nan 8.150 nan 0.000 0.412 178 S N -0.240 115.549 115.700 0.147 0.000 2.546 178 S HA 0.832 5.302 4.470 -0.000 0.000 0.274 178 S C -0.596 174.060 174.600 0.093 0.000 1.121 178 S CA -0.573 57.679 58.200 0.087 0.000 0.887 178 S CB 1.643 64.934 63.200 0.152 0.000 1.094 178 S HN 1.423 nan 8.310 nan 0.000 0.474 179 S N 0.437 116.125 115.700 -0.021 0.000 2.570 179 S HA 0.790 5.260 4.470 -0.000 0.000 0.286 179 S C -2.094 172.498 174.600 -0.013 0.000 1.099 179 S CA -0.521 57.781 58.200 0.171 0.000 0.913 179 S CB 0.826 64.246 63.200 0.366 0.000 1.085 179 S HN 0.616 nan 8.310 nan 0.000 0.480 180 Y N 2.128 122.558 120.300 0.217 0.000 2.361 180 Y HA 0.632 5.182 4.550 -0.000 0.000 0.337 180 Y C -0.680 175.034 175.900 -0.310 0.000 0.965 180 Y CA -0.806 57.292 58.100 -0.004 0.000 1.091 180 Y CB 1.791 40.238 38.460 -0.022 0.000 1.182 180 Y HN 0.518 nan 8.280 nan 0.000 0.450 181 L N 2.812 123.725 121.223 -0.517 0.000 2.325 181 L HA 0.626 4.966 4.340 -0.000 0.000 0.281 181 L C -0.570 176.047 176.870 -0.422 0.000 1.004 181 L CA -0.155 54.221 54.840 -0.774 0.000 0.823 181 L CB 1.522 42.627 42.059 -1.589 0.000 1.236 181 L HN 0.506 nan 8.230 nan 0.000 0.415 182 S N 5.609 121.133 115.700 -0.293 0.000 2.451 182 S HA 0.890 5.360 4.470 -0.000 0.000 0.301 182 S C -0.633 173.864 174.600 -0.171 0.000 1.116 182 S CA -0.433 57.651 58.200 -0.193 0.000 1.093 182 S CB 0.689 63.814 63.200 -0.125 0.000 1.017 182 S HN 0.532 nan 8.310 nan 0.000 0.482 183 L N 1.182 122.320 121.223 -0.143 0.000 2.502 183 L HA 0.659 4.999 4.340 -0.000 0.000 0.253 183 L C 0.036 176.892 176.870 -0.023 0.000 1.070 183 L CA -1.346 53.454 54.840 -0.066 0.000 0.871 183 L CB 1.507 43.535 42.059 -0.052 0.000 1.487 183 L HN 0.546 nan 8.230 nan 0.000 0.408 184 T N -3.112 111.465 114.554 0.039 0.000 2.909 184 T HA 0.331 4.681 4.350 -0.000 0.000 0.289 184 T C -1.922 172.852 174.700 0.123 0.000 1.005 184 T CA -1.728 60.406 62.100 0.058 0.000 1.084 184 T CB 1.270 70.177 68.868 0.065 0.000 0.975 184 T HN 0.442 nan 8.240 nan 0.000 0.509 185 P HA -0.187 nan 4.420 nan 0.000 0.217 185 P C 1.440 178.897 177.300 0.262 0.000 1.148 185 P CA 0.974 64.198 63.100 0.207 0.000 0.828 185 P CB 0.137 31.914 31.700 0.129 0.000 0.783 186 E N 0.679 120.979 120.200 0.167 0.000 2.049 186 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 186 E C 1.976 178.680 176.600 0.174 0.000 1.007 186 E CA 1.614 58.097 56.400 0.138 0.000 0.809 186 E CB -0.234 29.523 29.700 0.094 0.000 0.749 186 E HN 0.460 nan 8.360 nan 0.000 0.450 187 Q N -0.562 119.368 119.800 0.217 0.000 2.425 187 Q HA -0.061 4.279 4.340 -0.000 0.000 0.204 187 Q C 2.129 178.413 176.000 0.474 0.000 0.933 187 Q CA 0.100 56.088 55.803 0.308 0.000 0.939 187 Q CB -0.545 28.364 28.738 0.285 0.000 1.044 187 Q HN 0.451 nan 8.270 nan 0.000 0.513 188 W N 2.323 123.736 121.300 0.189 0.000 2.381 188 W HA -0.097 4.563 4.660 -0.000 0.000 0.321 188 W C 1.113 177.801 176.519 0.282 0.000 1.196 188 W CA 0.793 58.261 57.345 0.206 0.000 1.304 188 W CB 0.036 29.532 29.460 0.060 0.000 1.166 188 W HN -0.028 nan 8.180 nan 0.000 0.473 189 K N 0.918 121.371 120.400 0.089 0.000 2.280 189 K HA -0.119 4.201 4.320 -0.000 0.000 0.202 189 K C 1.695 178.242 176.600 -0.089 0.000 1.047 189 K CA 1.569 57.790 56.287 -0.110 0.000 0.942 189 K CB -0.742 31.780 32.500 0.037 0.000 0.739 189 K HN 0.252 nan 8.250 nan 0.000 0.457 190 S N -0.099 115.606 115.700 0.008 0.000 2.552 190 S HA 0.172 4.642 4.470 -0.000 0.000 0.246 190 S C -0.318 174.144 174.600 -0.231 0.000 1.019 190 S CA -0.653 57.498 58.200 -0.082 0.000 1.045 190 S CB -0.242 62.915 63.200 -0.072 0.000 0.784 190 S HN 0.170 nan 8.310 nan 0.000 0.453 191 H N -0.054 118.931 119.070 -0.142 0.000 2.865 191 H HA 0.566 5.121 4.556 -0.000 0.000 0.372 191 H C 0.763 175.931 175.328 -0.266 0.000 1.173 191 H CA -1.090 54.819 56.048 -0.232 0.000 1.147 191 H CB 1.275 30.783 29.762 -0.423 0.000 1.805 191 H HN -0.017 nan 8.280 nan 0.000 0.553 192 R N 0.523 120.956 120.500 -0.112 0.000 2.062 192 R HA 0.055 4.395 4.340 -0.000 0.000 0.231 192 R C 0.185 176.398 176.300 -0.146 0.000 1.136 192 R CA 1.328 57.354 56.100 -0.123 0.000 0.948 192 R CB 0.103 30.349 30.300 -0.089 0.000 0.845 192 R HN 0.547 nan 8.270 nan 0.000 0.430 193 S N -1.808 113.790 115.700 -0.169 0.000 2.625 193 S HA 0.465 4.935 4.470 -0.000 0.000 0.271 193 S C -1.554 172.925 174.600 -0.201 0.000 1.161 193 S CA -1.049 57.078 58.200 -0.122 0.000 0.820 193 S CB 1.162 64.343 63.200 -0.033 0.000 1.137 193 S HN 0.105 nan 8.310 nan 0.000 0.470 194 Y N 0.195 120.539 120.300 0.073 0.000 2.485 194 Y HA 0.741 5.291 4.550 -0.000 0.000 0.345 194 Y C 0.402 176.396 175.900 0.156 0.000 0.998 194 Y CA -0.393 57.799 58.100 0.154 0.000 1.059 194 Y CB 2.672 41.314 38.460 0.302 0.000 1.234 194 Y HN 0.800 nan 8.280 nan 0.000 0.461 195 S N 1.339 117.227 115.700 0.314 0.000 2.542 195 S HA 0.523 4.993 4.470 -0.000 0.000 0.293 195 S C -1.612 173.010 174.600 0.036 0.000 1.089 195 S CA -0.623 57.663 58.200 0.143 0.000 0.961 195 S CB 1.400 64.629 63.200 0.049 0.000 1.062 195 S HN 0.734 nan 8.310 nan 0.000 0.483 196 c N 5.087 123.567 118.600 -0.201 0.000 2.340 196 c HA 0.684 5.254 4.570 -0.000 0.000 0.323 196 c C -0.995 172.860 174.090 -0.391 0.000 1.260 196 c CA -0.456 55.514 56.329 -0.598 0.000 1.464 196 c CB -0.113 41.913 42.510 -0.806 0.000 2.156 196 c HN 0.882 nan 8.230 nan 0.000 0.476 197 Q N 5.136 124.713 119.800 -0.371 0.000 2.331 197 Q HA 0.697 5.037 4.340 -0.000 0.000 0.267 197 Q C -1.393 174.464 176.000 -0.239 0.000 1.006 197 Q CA -0.717 54.943 55.803 -0.240 0.000 0.818 197 Q CB 1.816 30.467 28.738 -0.145 0.000 1.276 197 Q HN 0.514 nan 8.270 nan 0.000 0.450 198 V N 2.542 122.333 119.914 -0.206 0.000 2.427 198 V HA 0.433 4.553 4.120 -0.000 0.000 0.286 198 V C -0.258 175.758 176.094 -0.130 0.000 1.034 198 V CA -0.318 61.866 62.300 -0.195 0.000 0.893 198 V CB 1.769 33.455 31.823 -0.228 0.000 0.982 198 V HN 0.912 nan 8.190 nan 0.000 0.452 199 T N 4.256 118.746 114.554 -0.107 0.000 2.833 199 T HA 0.365 4.715 4.350 -0.000 0.000 0.297 199 T C -0.631 174.047 174.700 -0.035 0.000 1.015 199 T CA -0.303 61.759 62.100 -0.063 0.000 0.963 199 T CB 0.203 69.034 68.868 -0.061 0.000 0.955 199 T HN 0.754 nan 8.240 nan 0.000 0.449 200 H N 3.453 122.456 119.070 -0.111 0.000 2.539 200 H HA 0.174 4.730 4.556 -0.000 0.000 0.332 200 H C -0.441 174.867 175.328 -0.034 0.000 1.031 200 H CA -0.383 55.612 56.048 -0.088 0.000 1.206 200 H CB 0.793 30.497 29.762 -0.098 0.000 1.446 200 H HN 0.606 nan 8.280 nan 0.000 0.496 201 E N 3.773 123.665 120.200 -0.513 0.000 2.332 201 E HA -0.191 4.159 4.350 -0.000 0.000 0.162 201 E C 0.909 177.412 176.600 -0.160 0.000 1.637 201 E CA 1.088 57.263 56.400 -0.376 0.000 0.654 201 E CB -1.692 27.704 29.700 -0.507 0.000 1.072 201 E HN 1.111 nan 8.360 nan 0.000 0.336 202 G N 1.310 110.045 108.800 -0.107 0.000 2.203 202 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.263 202 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.263 202 G C -0.092 174.787 174.900 -0.035 0.000 1.012 202 G CA 0.745 45.809 45.100 -0.059 0.000 0.749 202 G HN 0.506 nan 8.290 nan 0.000 0.512 203 N N -0.544 118.140 118.700 -0.027 0.000 2.542 203 N HA 0.454 5.194 4.740 -0.000 0.000 0.288 203 N C -0.876 174.628 175.510 -0.010 0.000 1.115 203 N CA -0.642 52.403 53.050 -0.008 0.000 0.924 203 N CB 1.549 40.044 38.487 0.012 0.000 1.526 203 N HN 0.037 nan 8.380 nan 0.000 0.515 204 T N 1.444 115.982 114.554 -0.025 0.000 2.739 204 T HA 0.247 4.597 4.350 -0.000 0.000 0.298 204 T C 0.475 175.148 174.700 -0.046 0.000 0.929 204 T CA -0.452 61.622 62.100 -0.043 0.000 1.014 204 T CB 0.208 69.048 68.868 -0.047 0.000 0.914 204 T HN 0.140 nan 8.240 nan 0.000 0.509 205 V N 3.544 123.424 119.914 -0.057 0.000 2.834 205 V HA 0.468 4.588 4.120 -0.000 0.000 0.301 205 V C 0.378 176.415 176.094 -0.095 0.000 1.066 205 V CA -0.543 61.716 62.300 -0.067 0.000 1.052 205 V CB 1.334 33.115 31.823 -0.070 0.000 1.021 205 V HN 0.886 nan 8.190 nan 0.000 0.480 206 E N 2.662 122.809 120.200 -0.089 0.000 2.335 206 E HA 0.543 4.893 4.350 -0.000 0.000 0.280 206 E C -1.489 175.058 176.600 -0.089 0.000 0.918 206 E CA -0.765 55.575 56.400 -0.100 0.000 0.765 206 E CB 1.904 31.559 29.700 -0.075 0.000 1.218 206 E HN 0.683 nan 8.360 nan 0.000 0.425 207 K N 1.644 121.982 120.400 -0.104 0.000 2.444 207 K HA 0.625 4.945 4.320 -0.000 0.000 0.252 207 K C -1.346 175.229 176.600 -0.041 0.000 0.993 207 K CA -0.976 55.264 56.287 -0.077 0.000 0.847 207 K CB 2.476 34.917 32.500 -0.098 0.000 1.340 207 K HN 0.506 nan 8.250 nan 0.000 0.446 208 T N 0.745 115.298 114.554 -0.002 0.000 2.933 208 T HA 0.502 4.852 4.350 -0.000 0.000 0.305 208 T C -0.923 173.832 174.700 0.092 0.000 1.092 208 T CA -0.790 61.344 62.100 0.057 0.000 1.008 208 T CB 1.626 70.514 68.868 0.035 0.000 1.102 208 T HN 0.430 nan 8.240 nan 0.000 0.469 209 V N -1.029 118.997 119.914 0.187 0.000 3.160 209 V HA 1.102 5.222 4.120 -0.000 0.000 0.310 209 V C -0.998 175.256 176.094 0.267 0.000 1.181 209 V CA -1.449 60.994 62.300 0.239 0.000 1.047 209 V CB 1.566 33.585 31.823 0.327 0.000 1.068 209 V HN 1.308 nan 8.190 nan 0.000 0.441 210 A N 1.480 124.442 122.820 0.236 0.000 2.555 210 A HA 0.898 5.218 4.320 -0.000 0.000 0.297 210 A C -2.808 174.776 177.584 0.001 0.000 1.060 210 A CA -0.973 51.084 52.037 0.033 0.000 0.710 210 A CB 1.043 20.046 19.000 0.006 0.000 1.282 210 A HN 0.909 nan 8.150 nan 0.000 0.399 211 P HA 0.000 nan 4.420 nan 0.000 0.216 211 P CA 0.000 62.984 63.100 -0.194 0.000 0.800 211 P CB 0.000 31.309 31.700 -0.652 0.000 0.726