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 1t7z_1_A DATA FIRST_RESID 5 DATA SEQUENCE DGRYSLTYIY TGLSKHVEDV PAFQALGSLN DLQFFRYNSK DRKSQPMGLW DATA SEQUENCE RQVEGMEDWK QDSQLQKARE DIFMETLKDI VEYYKDSTGS HVLQGRFGCE DATA SEQUENCE IENNRSSGAF WKYYYDGKDY IEFNKEIPAW VPFDPAAQIT KQKWEAEPVY DATA SEQUENCE VQRAKAYLEE ECPATLRKYL KYSKNILDRQ DPPSVVVTSH QAPGEKKKLK DATA SEQUENCE cLAYDFYPGK IDVHWTRAGE VQEPELRGDV LHNGNGTYQS WVVVAVPPQD DATA SEQUENCE TAPYScHVQH SSLAQPLVVP WEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.376 176.300 0.127 0.000 2.045 5 D CA 0.000 54.087 54.000 0.145 0.000 0.868 5 D CB 0.000 40.900 40.800 0.166 0.000 0.688 6 G N -0.298 108.602 108.800 0.166 0.000 2.990 6 G HA2 0.567 4.527 3.960 0.000 0.000 0.208 6 G HA3 0.567 4.527 3.960 0.000 0.000 0.208 6 G C -0.423 174.391 174.900 -0.144 0.000 1.334 6 G CA -0.503 44.570 45.100 -0.045 0.000 1.024 6 G HN 0.198 nan 8.290 nan 0.000 0.574 7 R N -0.558 119.735 120.500 -0.345 0.000 2.349 7 R HA 0.473 4.813 4.340 0.000 0.000 0.299 7 R C -1.581 174.370 176.300 -0.582 0.000 1.027 7 R CA -0.130 55.811 56.100 -0.266 0.000 0.958 7 R CB 1.199 31.413 30.300 -0.144 0.000 1.047 7 R HN 0.503 nan 8.270 nan 0.000 0.468 8 Y N -0.721 119.627 120.300 0.080 0.000 2.513 8 Y HA 0.248 4.798 4.550 0.000 0.000 0.340 8 Y C -0.275 175.680 175.900 0.092 0.000 1.055 8 Y CA -0.728 57.430 58.100 0.096 0.000 1.020 8 Y CB 2.499 41.016 38.460 0.095 0.000 1.301 8 Y HN 0.626 nan 8.280 nan 0.000 0.453 9 S N 2.181 118.033 115.700 0.254 0.000 2.548 9 S HA 0.697 5.167 4.470 0.000 0.000 0.276 9 S C -1.954 172.744 174.600 0.163 0.000 1.129 9 S CA -0.759 57.555 58.200 0.190 0.000 0.931 9 S CB 1.923 65.230 63.200 0.178 0.000 1.068 9 S HN 0.605 nan 8.310 nan 0.000 0.480 10 L N 2.353 123.645 121.223 0.115 0.000 2.296 10 L HA 0.826 5.167 4.340 0.000 0.000 0.286 10 L C -0.837 176.041 176.870 0.013 0.000 1.023 10 L CA 0.460 55.332 54.840 0.052 0.000 0.812 10 L CB 1.398 43.475 42.059 0.029 0.000 1.223 10 L HN 0.931 nan 8.230 nan 0.000 0.421 11 T N 4.413 118.908 114.554 -0.098 0.000 2.916 11 T HA 0.526 4.876 4.350 0.000 0.000 0.298 11 T C -1.323 173.117 174.700 -0.434 0.000 1.031 11 T CA -0.234 61.813 62.100 -0.088 0.000 0.993 11 T CB 0.899 69.841 68.868 0.123 0.000 1.045 11 T HN 0.316 nan 8.240 nan 0.000 0.454 12 Y N 1.707 121.734 120.300 -0.454 0.000 2.429 12 Y HA 0.720 5.270 4.550 0.000 0.000 0.342 12 Y C 0.116 175.612 175.900 -0.673 0.000 1.004 12 Y CA -1.240 56.443 58.100 -0.695 0.000 1.075 12 Y CB 1.448 39.049 38.460 -1.432 0.000 1.214 12 Y HN 0.441 nan 8.280 nan 0.000 0.455 13 I N 3.766 124.181 120.570 -0.260 0.000 2.478 13 I HA 0.274 4.444 4.170 0.000 0.000 0.287 13 I C -1.499 174.617 176.117 -0.001 0.000 1.042 13 I CA -0.965 60.250 61.300 -0.142 0.000 1.067 13 I CB 1.488 39.435 38.000 -0.088 0.000 1.233 13 I HN 0.429 nan 8.210 nan 0.000 0.431 14 Y N 3.415 123.655 120.300 -0.099 0.000 2.377 14 Y HA 0.561 5.111 4.550 0.000 0.000 0.339 14 Y C 0.250 175.901 175.900 -0.415 0.000 1.011 14 Y CA -1.520 56.332 58.100 -0.413 0.000 1.093 14 Y CB 2.290 40.457 38.460 -0.489 0.000 1.201 14 Y HN 0.372 nan 8.280 nan 0.000 0.455 15 T N 2.137 116.419 114.554 -0.454 0.000 2.879 15 T HA 0.700 5.050 4.350 0.000 0.000 0.290 15 T C -0.077 174.575 174.700 -0.080 0.000 0.993 15 T CA -0.878 61.150 62.100 -0.121 0.000 0.975 15 T CB 1.620 70.435 68.868 -0.088 0.000 0.981 15 T HN 0.843 nan 8.240 nan 0.000 0.439 16 G N 2.162 111.232 108.800 0.450 0.000 2.542 16 G HA2 0.698 4.658 3.960 0.000 0.000 0.311 16 G HA3 0.698 4.658 3.960 0.000 0.000 0.311 16 G C -1.328 173.815 174.900 0.405 0.000 1.298 16 G CA -0.747 44.692 45.100 0.564 0.000 0.973 16 G HN 0.694 nan 8.290 nan 0.000 0.487 17 L N 2.017 123.430 121.223 0.316 0.000 2.333 17 L HA 0.290 4.630 4.340 0.000 0.000 0.280 17 L C 1.635 178.660 176.870 0.258 0.000 1.004 17 L CA -0.842 54.150 54.840 0.254 0.000 0.820 17 L CB 2.177 44.360 42.059 0.207 0.000 1.247 17 L HN 0.731 nan 8.230 nan 0.000 0.416 18 S N 1.703 117.544 115.700 0.236 0.000 2.423 18 S HA -0.117 4.353 4.470 0.000 0.000 0.231 18 S C 0.861 175.548 174.600 0.144 0.000 1.014 18 S CA 0.721 59.046 58.200 0.208 0.000 0.965 18 S CB 0.002 63.349 63.200 0.245 0.000 0.785 18 S HN 0.669 nan 8.310 nan 0.000 0.495 19 K N 1.384 121.846 120.400 0.104 0.000 2.992 19 K HA 0.176 4.497 4.320 0.000 0.000 0.178 19 K C -0.798 175.790 176.600 -0.020 0.000 1.122 19 K CA -0.606 55.686 56.287 0.008 0.000 0.926 19 K CB 0.179 32.676 32.500 -0.004 0.000 1.121 19 K HN 0.644 nan 8.250 nan 0.000 0.610 20 H N -0.011 119.092 119.070 0.056 0.000 2.815 20 H HA 0.249 4.805 4.556 0.000 0.000 0.350 20 H C 0.325 175.668 175.328 0.025 0.000 1.080 20 H CA -0.469 55.604 56.048 0.042 0.000 1.433 20 H CB 0.608 30.401 29.762 0.052 0.000 1.432 20 H HN 0.075 nan 8.280 nan 0.000 0.592 21 V N 0.273 120.270 119.914 0.138 0.000 3.295 21 V HA 0.251 4.371 4.120 0.000 0.000 0.308 21 V C 0.333 176.547 176.094 0.200 0.000 1.068 21 V CA -1.272 61.079 62.300 0.085 0.000 1.062 21 V CB 1.067 32.919 31.823 0.049 0.000 1.162 21 V HN 0.872 nan 8.190 nan 0.000 0.456 22 E N 1.151 121.415 120.200 0.106 0.000 2.502 22 E HA -0.004 4.346 4.350 0.000 0.000 0.261 22 E C 0.266 176.912 176.600 0.077 0.000 0.974 22 E CA 1.132 57.593 56.400 0.101 0.000 0.936 22 E CB -0.058 29.671 29.700 0.049 0.000 0.926 22 E HN 0.871 nan 8.360 nan 0.000 0.459 23 D N -0.073 120.360 120.400 0.056 0.000 3.028 23 D HA -0.164 4.477 4.640 0.000 0.000 0.207 23 D C -0.596 175.696 176.300 -0.014 0.000 1.100 23 D CA 0.781 54.786 54.000 0.008 0.000 0.995 23 D CB -0.932 39.869 40.800 0.002 0.000 1.108 23 D HN 0.146 nan 8.370 nan 0.000 0.421 24 V N 1.872 121.788 119.914 0.003 0.000 2.349 24 V HA 0.304 4.424 4.120 0.000 0.000 0.284 24 V C -1.898 174.092 176.094 -0.174 0.000 1.014 24 V CA -1.326 60.953 62.300 -0.035 0.000 0.826 24 V CB 1.915 33.759 31.823 0.035 0.000 1.009 24 V HN -0.127 nan 8.190 nan 0.000 0.431 25 P HA 0.046 nan 4.420 nan 0.000 0.266 25 P C 0.686 177.850 177.300 -0.226 0.000 1.195 25 P CA 0.133 63.065 63.100 -0.279 0.000 0.768 25 P CB 1.245 32.841 31.700 -0.173 0.000 0.838 26 A N 3.260 125.926 122.820 -0.258 0.000 2.067 26 A HA -0.024 4.296 4.320 0.000 0.000 0.219 26 A C 0.682 178.394 177.584 0.214 0.000 1.158 26 A CA 1.071 53.150 52.037 0.070 0.000 0.661 26 A CB -0.641 18.495 19.000 0.227 0.000 0.801 26 A HN 0.593 nan 8.150 nan 0.000 0.452 27 F N -1.232 118.714 119.950 -0.007 0.000 2.578 27 F HA 0.601 5.128 4.527 0.000 0.000 0.311 27 F C -0.827 174.946 175.800 -0.044 0.000 1.094 27 F CA -0.738 57.267 58.000 0.008 0.000 0.923 27 F CB 1.532 40.557 39.000 0.041 0.000 1.230 27 F HN 0.094 nan 8.300 nan 0.000 0.450 28 Q N 3.572 122.819 119.800 -0.921 0.000 2.345 28 Q HA 0.817 5.157 4.340 0.000 0.000 0.275 28 Q C -1.722 173.791 176.000 -0.813 0.000 1.063 28 Q CA -1.249 54.192 55.803 -0.603 0.000 0.819 28 Q CB 2.566 31.099 28.738 -0.342 0.000 1.356 28 Q HN 0.841 nan 8.270 nan 0.000 0.418 29 A N 1.865 124.481 122.820 -0.339 0.000 2.475 29 A HA 0.912 5.232 4.320 0.000 0.000 0.301 29 A C -1.708 175.700 177.584 -0.293 0.000 1.059 29 A CA -0.510 51.477 52.037 -0.083 0.000 0.710 29 A CB 1.065 20.235 19.000 0.283 0.000 1.288 29 A HN 0.531 nan 8.150 nan 0.000 0.408 30 L N -1.202 119.834 121.223 -0.311 0.000 2.540 30 L HA 1.011 5.352 4.340 0.000 0.000 0.256 30 L C -0.286 176.319 176.870 -0.441 0.000 1.001 30 L CA -0.340 54.087 54.840 -0.688 0.000 0.843 30 L CB 1.548 43.330 42.059 -0.460 0.000 1.436 30 L HN 1.176 nan 8.230 nan 0.000 0.410 31 G N 0.119 108.552 108.800 -0.613 0.000 2.662 31 G HA2 0.696 4.657 3.960 0.000 0.000 0.302 31 G HA3 0.696 4.657 3.960 0.000 0.000 0.302 31 G C -1.500 173.005 174.900 -0.657 0.000 1.389 31 G CA -0.585 44.184 45.100 -0.553 0.000 0.998 31 G HN 0.682 nan 8.290 nan 0.000 0.502 32 S N 0.156 115.697 115.700 -0.265 0.000 2.536 32 S HA 0.654 5.124 4.470 0.000 0.000 0.298 32 S C -0.564 174.139 174.600 0.171 0.000 1.083 32 S CA -0.543 57.646 58.200 -0.018 0.000 0.995 32 S CB 1.549 64.737 63.200 -0.020 0.000 1.058 32 S HN 0.471 nan 8.310 nan 0.000 0.488 33 L N 3.463 124.818 121.223 0.219 0.000 2.316 33 L HA 0.427 4.767 4.340 0.000 0.000 0.280 33 L C 0.205 177.244 176.870 0.281 0.000 1.006 33 L CA -0.482 54.485 54.840 0.212 0.000 0.836 33 L CB 0.807 42.932 42.059 0.110 0.000 1.221 33 L HN 0.694 nan 8.230 nan 0.000 0.418 34 N N 2.101 120.949 118.700 0.247 0.000 1.188 34 N HA -0.305 4.435 4.740 0.000 0.000 0.128 34 N C 0.592 176.230 175.510 0.213 0.000 0.759 34 N CA 1.980 55.167 53.050 0.229 0.000 0.905 34 N CB -0.511 38.149 38.487 0.287 0.000 1.156 34 N HN 0.886 nan 8.380 nan 0.000 0.553 35 D N 1.648 122.202 120.400 0.258 0.000 2.319 35 D HA 0.123 4.764 4.640 0.000 0.000 0.230 35 D C 0.205 176.651 176.300 0.244 0.000 1.094 35 D CA 0.385 54.529 54.000 0.240 0.000 0.856 35 D CB -0.423 40.552 40.800 0.292 0.000 0.915 35 D HN 0.458 nan 8.370 nan 0.000 0.517 36 L N 0.261 121.658 121.223 0.290 0.000 2.362 36 L HA 0.366 4.707 4.340 0.000 0.000 0.271 36 L C -0.063 176.944 176.870 0.228 0.000 1.002 36 L CA -1.057 53.967 54.840 0.306 0.000 0.818 36 L CB 2.471 44.837 42.059 0.513 0.000 1.298 36 L HN -0.154 nan 8.230 nan 0.000 0.420 37 Q N 1.996 121.875 119.800 0.132 0.000 2.279 37 Q HA 0.207 4.547 4.340 0.000 0.000 0.256 37 Q C -0.166 175.848 176.000 0.023 0.000 0.937 37 Q CA -0.393 55.388 55.803 -0.037 0.000 0.933 37 Q CB 0.919 29.588 28.738 -0.116 0.000 1.189 37 Q HN 0.637 nan 8.270 nan 0.000 0.417 38 F N 3.652 123.471 119.950 -0.219 0.000 2.678 38 F HA 0.414 4.942 4.527 0.000 0.000 0.305 38 F C -0.720 175.033 175.800 -0.078 0.000 1.090 38 F CA -0.788 57.000 58.000 -0.352 0.000 1.272 38 F CB 0.385 38.545 39.000 -1.400 0.000 1.060 38 F HN 0.374 nan 8.300 nan 0.000 0.576 39 F N 1.316 120.812 119.950 -0.756 0.000 2.807 39 F HA 0.729 5.256 4.527 0.000 0.000 0.316 39 F C -1.665 173.891 175.800 -0.408 0.000 1.162 39 F CA -1.833 55.827 58.000 -0.567 0.000 0.910 39 F CB 0.959 39.635 39.000 -0.541 0.000 1.314 39 F HN 0.055 nan 8.300 nan 0.000 0.454 40 R N 1.867 121.799 120.500 -0.948 0.000 2.663 40 R HA 0.712 5.052 4.340 0.000 0.000 0.267 40 R C -2.530 173.565 176.300 -0.342 0.000 1.038 40 R CA -0.942 54.634 56.100 -0.874 0.000 0.886 40 R CB 1.492 31.512 30.300 -0.468 0.000 1.249 40 R HN 1.041 nan 8.270 nan 0.000 0.463 41 Y N 1.697 121.790 120.300 -0.345 0.000 2.544 41 Y HA 0.641 5.191 4.550 0.000 0.000 0.342 41 Y C -1.958 173.905 175.900 -0.060 0.000 1.062 41 Y CA -0.692 57.379 58.100 -0.049 0.000 1.023 41 Y CB 2.260 40.840 38.460 0.199 0.000 1.308 41 Y HN 1.156 nan 8.280 nan 0.000 0.457 42 N N -0.313 117.929 118.700 -0.764 0.000 2.610 42 N HA 0.284 5.024 4.740 0.000 0.000 0.264 42 N C -0.723 174.439 175.510 -0.579 0.000 1.348 42 N CA -0.264 52.519 53.050 -0.447 0.000 0.819 42 N CB 1.432 39.758 38.487 -0.269 0.000 1.521 42 N HN 0.444 nan 8.380 nan 0.000 0.497 43 S N -1.154 114.456 115.700 -0.150 0.000 2.603 43 S HA -0.045 4.425 4.470 0.000 0.000 0.229 43 S C 1.138 175.663 174.600 -0.124 0.000 0.972 43 S CA 0.395 58.552 58.200 -0.072 0.000 0.935 43 S CB -0.292 62.956 63.200 0.079 0.000 0.769 43 S HN 0.622 nan 8.310 nan 0.000 0.536 44 K N 1.598 121.894 120.400 -0.173 0.000 2.057 44 K HA -0.005 4.315 4.320 0.000 0.000 0.209 44 K C 0.922 177.446 176.600 -0.127 0.000 1.028 44 K CA 1.209 57.417 56.287 -0.131 0.000 0.950 44 K CB -0.288 32.135 32.500 -0.129 0.000 0.784 44 K HN 0.239 nan 8.250 nan 0.000 0.448 45 D N 0.756 121.061 120.400 -0.160 0.000 2.348 45 D HA -0.099 4.542 4.640 0.000 0.000 0.216 45 D C 0.411 176.626 176.300 -0.141 0.000 0.970 45 D CA 0.451 54.374 54.000 -0.129 0.000 0.889 45 D CB -0.075 40.650 40.800 -0.125 0.000 0.912 45 D HN 0.169 nan 8.370 nan 0.000 0.524 46 R N 0.058 120.401 120.500 -0.263 0.000 3.627 46 R HA -0.146 4.194 4.340 0.000 0.000 0.281 46 R C -0.894 175.385 176.300 -0.034 0.000 1.140 46 R CA 0.717 56.674 56.100 -0.237 0.000 0.761 46 R CB -1.033 29.255 30.300 -0.020 0.000 1.181 46 R HN 0.003 nan 8.270 nan 0.000 0.472 47 K N -0.683 119.653 120.400 -0.106 0.000 2.427 47 K HA 0.344 4.664 4.320 0.000 0.000 0.252 47 K C -0.597 176.190 176.600 0.312 0.000 0.931 47 K CA -0.738 55.647 56.287 0.162 0.000 0.793 47 K CB 2.133 34.679 32.500 0.076 0.000 1.211 47 K HN -0.051 nan 8.250 nan 0.000 0.426 48 S N 2.740 118.721 115.700 0.467 0.000 2.430 48 S HA 0.142 4.612 4.470 0.000 0.000 0.282 48 S C -0.470 174.250 174.600 0.200 0.000 1.186 48 S CA -0.300 58.207 58.200 0.512 0.000 1.060 48 S CB 0.077 63.633 63.200 0.594 0.000 0.966 48 S HN 0.251 nan 8.310 nan 0.000 0.501 49 Q N 4.801 124.608 119.800 0.013 0.000 2.333 49 Q HA 0.417 4.758 4.340 0.000 0.000 0.267 49 Q C -2.499 173.178 176.000 -0.539 0.000 1.012 49 Q CA -2.323 53.303 55.803 -0.294 0.000 0.824 49 Q CB 1.835 30.476 28.738 -0.163 0.000 1.290 49 Q HN 0.372 nan 8.270 nan 0.000 0.449 50 P HA 0.121 nan 4.420 nan 0.000 0.272 50 P C -0.811 176.380 177.300 -0.181 0.000 1.230 50 P CA 0.072 62.793 63.100 -0.632 0.000 0.788 50 P CB 1.016 32.404 31.700 -0.519 0.000 0.949 51 M N -0.393 119.232 119.600 0.041 0.000 2.704 51 M HA 0.469 4.949 4.480 0.000 0.000 0.284 51 M C 0.918 177.356 176.300 0.229 0.000 1.275 51 M CA -0.267 55.081 55.300 0.079 0.000 0.811 51 M CB 1.958 34.562 32.600 0.006 0.000 1.741 51 M HN 0.661 nan 8.290 nan 0.000 0.458 52 G N 0.667 109.543 108.800 0.127 0.000 2.627 52 G HA2 -0.299 3.661 3.960 0.000 0.000 0.312 52 G HA3 -0.299 3.661 3.960 0.000 0.000 0.312 52 G C 0.458 175.381 174.900 0.038 0.000 1.299 52 G CA 0.624 45.782 45.100 0.096 0.000 0.989 52 G HN 0.724 nan 8.290 nan 0.000 0.547 53 L N -0.445 120.717 121.223 -0.103 0.000 2.456 53 L HA 0.009 4.349 4.340 0.000 0.000 0.224 53 L C 2.557 179.265 176.870 -0.269 0.000 1.148 53 L CA 0.841 55.519 54.840 -0.271 0.000 0.825 53 L CB -0.269 41.489 42.059 -0.502 0.000 0.937 53 L HN 0.550 nan 8.230 nan 0.000 0.450 54 W N 0.314 121.641 121.300 0.045 0.000 2.937 54 W HA 0.016 4.676 4.660 0.000 0.000 0.245 54 W C 2.278 178.851 176.519 0.090 0.000 1.306 54 W CA 0.240 57.637 57.345 0.086 0.000 1.470 54 W CB -0.233 29.317 29.460 0.150 0.000 1.132 54 W HN 0.210 nan 8.180 nan 0.000 0.675 55 R N 0.275 120.888 120.500 0.190 0.000 2.148 55 R HA -0.135 4.205 4.340 0.000 0.000 0.227 55 R C 1.759 178.122 176.300 0.105 0.000 1.103 55 R CA 1.129 57.297 56.100 0.113 0.000 0.983 55 R CB -0.132 30.196 30.300 0.047 0.000 0.874 55 R HN 0.294 nan 8.270 nan 0.000 0.451 56 Q N -0.259 119.584 119.800 0.071 0.000 2.319 56 Q HA 0.129 4.469 4.340 0.000 0.000 0.202 56 Q C -0.275 175.769 176.000 0.074 0.000 0.896 56 Q CA -0.063 55.771 55.803 0.051 0.000 0.942 56 Q CB 1.116 29.854 28.738 -0.001 0.000 1.083 56 Q HN 0.029 nan 8.270 nan 0.000 0.510 57 V N 1.856 121.843 119.914 0.123 0.000 2.546 57 V HA 0.140 4.260 4.120 0.000 0.000 0.284 57 V C 0.036 176.251 176.094 0.202 0.000 1.050 57 V CA -0.074 62.321 62.300 0.159 0.000 0.981 57 V CB 1.407 33.356 31.823 0.209 0.000 0.990 57 V HN 0.149 nan 8.190 nan 0.000 0.474 58 E N 2.197 122.510 120.200 0.188 0.000 2.238 58 E HA 0.591 4.941 4.350 0.000 0.000 0.267 58 E C 0.710 177.423 176.600 0.189 0.000 0.887 58 E CA -0.079 56.417 56.400 0.161 0.000 0.769 58 E CB 1.874 31.648 29.700 0.124 0.000 1.187 58 E HN 0.917 nan 8.360 nan 0.000 0.416 59 G N 2.001 110.840 108.800 0.066 0.000 2.176 59 G HA2 -0.344 3.616 3.960 0.000 0.000 0.253 59 G HA3 -0.344 3.616 3.960 0.000 0.000 0.253 59 G C 0.707 175.372 174.900 -0.392 0.000 0.979 59 G CA 0.676 45.794 45.100 0.029 0.000 0.641 59 G HN 0.593 nan 8.290 nan 0.000 0.530 60 M N -0.506 118.727 119.600 -0.612 0.000 2.248 60 M HA 0.391 4.872 4.480 0.000 0.000 0.265 60 M C 0.632 176.546 176.300 -0.643 0.000 1.079 60 M CA 1.837 56.529 55.300 -1.012 0.000 1.150 60 M CB 0.323 32.512 32.600 -0.685 0.000 1.366 60 M HN 0.145 nan 8.290 nan 0.000 0.433 61 E N 0.770 120.553 120.200 -0.695 0.000 2.311 61 E HA 0.128 4.478 4.350 0.000 0.000 0.281 61 E C -1.716 174.312 176.600 -0.954 0.000 0.905 61 E CA -0.454 55.415 56.400 -0.885 0.000 0.778 61 E CB 1.171 30.018 29.700 -1.421 0.000 1.240 61 E HN 0.133 nan 8.360 nan 0.000 0.410 62 D N 4.438 124.515 120.400 -0.537 0.000 2.455 62 D HA 0.006 4.646 4.640 0.000 0.000 0.234 62 D C 0.279 176.434 176.300 -0.241 0.000 1.224 62 D CA -0.065 53.752 54.000 -0.305 0.000 0.999 62 D CB -0.013 40.696 40.800 -0.152 0.000 1.072 62 D HN 0.588 nan 8.370 nan 0.000 0.514 63 W N 3.000 124.318 121.300 0.030 0.000 2.331 63 W HA -0.163 4.497 4.660 0.000 0.000 0.291 63 W C 2.257 178.816 176.519 0.067 0.000 1.214 63 W CA 0.222 57.602 57.345 0.058 0.000 1.228 63 W CB 0.069 29.579 29.460 0.084 0.000 1.135 63 W HN 0.321 nan 8.180 nan 0.000 0.537 64 K N -0.252 120.286 120.400 0.230 0.000 2.097 64 K HA -0.202 4.118 4.320 0.000 0.000 0.205 64 K C 2.003 178.671 176.600 0.113 0.000 1.050 64 K CA 1.269 57.653 56.287 0.162 0.000 0.938 64 K CB -0.261 32.307 32.500 0.112 0.000 0.718 64 K HN 0.004 nan 8.250 nan 0.000 0.442 65 Q N 1.326 121.163 119.800 0.063 0.000 2.137 65 Q HA -0.128 4.213 4.340 0.000 0.000 0.198 65 Q C 1.358 177.378 176.000 0.033 0.000 0.960 65 Q CA 1.570 57.389 55.803 0.026 0.000 0.847 65 Q CB -0.124 28.603 28.738 -0.019 0.000 0.915 65 Q HN 0.191 nan 8.270 nan 0.000 0.448 66 D N -1.190 119.243 120.400 0.055 0.000 2.144 66 D HA -0.079 4.562 4.640 0.000 0.000 0.200 66 D C 1.652 178.020 176.300 0.114 0.000 0.978 66 D CA 1.232 55.276 54.000 0.073 0.000 0.833 66 D CB -0.004 40.873 40.800 0.130 0.000 0.961 66 D HN 0.145 nan 8.370 nan 0.000 0.470 67 S N -0.257 115.559 115.700 0.194 0.000 2.365 67 S HA -0.209 4.262 4.470 0.000 0.000 0.225 67 S C 1.858 176.524 174.600 0.110 0.000 1.039 67 S CA 1.015 59.350 58.200 0.224 0.000 1.033 67 S CB -0.270 63.079 63.200 0.250 0.000 0.887 67 S HN 0.349 nan 8.310 nan 0.000 0.447 68 Q N 0.452 120.295 119.800 0.072 0.000 2.084 68 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 68 Q C 2.321 178.303 176.000 -0.030 0.000 0.978 68 Q CA 0.914 56.732 55.803 0.026 0.000 0.844 68 Q CB -0.861 27.889 28.738 0.021 0.000 0.898 68 Q HN 0.501 nan 8.270 nan 0.000 0.426 69 L N 1.202 122.401 121.223 -0.040 0.000 2.012 69 L HA -0.212 4.128 4.340 0.000 0.000 0.210 69 L C 2.148 178.933 176.870 -0.141 0.000 1.073 69 L CA 1.799 56.594 54.840 -0.075 0.000 0.748 69 L CB -0.541 41.483 42.059 -0.059 0.000 0.891 69 L HN 0.086 nan 8.230 nan 0.000 0.431 70 Q N 0.249 119.918 119.800 -0.218 0.000 2.135 70 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 70 Q C 2.208 177.856 176.000 -0.587 0.000 0.981 70 Q CA 1.787 57.277 55.803 -0.523 0.000 0.856 70 Q CB -0.358 27.745 28.738 -1.058 0.000 0.902 70 Q HN 0.627 nan 8.270 nan 0.000 0.425 71 K N 0.321 120.537 120.400 -0.307 0.000 2.057 71 K HA -0.058 4.262 4.320 0.000 0.000 0.207 71 K C 2.133 178.634 176.600 -0.166 0.000 1.049 71 K CA 1.116 57.332 56.287 -0.118 0.000 0.931 71 K CB -0.188 32.323 32.500 0.018 0.000 0.714 71 K HN 0.140 nan 8.250 nan 0.000 0.440 72 A N 2.147 124.878 122.820 -0.147 0.000 1.851 72 A HA -0.191 4.129 4.320 0.000 0.000 0.216 72 A C 2.113 179.599 177.584 -0.164 0.000 1.195 72 A CA 1.368 53.329 52.037 -0.126 0.000 0.622 72 A CB -0.413 18.526 19.000 -0.102 0.000 0.831 72 A HN 0.123 nan 8.150 nan 0.000 0.444 73 R N -0.237 120.149 120.500 -0.189 0.000 2.113 73 R HA -0.208 4.132 4.340 0.000 0.000 0.244 73 R C 2.129 178.243 176.300 -0.309 0.000 1.142 73 R CA 1.678 57.679 56.100 -0.165 0.000 0.953 73 R CB -1.109 29.130 30.300 -0.102 0.000 0.860 73 R HN 0.854 nan 8.270 nan 0.000 0.438 74 E N 0.832 120.657 120.200 -0.626 0.000 2.065 74 E HA -0.227 4.123 4.350 0.000 0.000 0.201 74 E C 1.302 177.651 176.600 -0.419 0.000 1.016 74 E CA 1.830 57.628 56.400 -1.004 0.000 0.818 74 E CB -0.003 29.182 29.700 -0.859 0.000 0.749 74 E HN 0.244 nan 8.360 nan 0.000 0.453 75 D N 0.312 120.575 120.400 -0.227 0.000 2.123 75 D HA -0.172 4.468 4.640 0.000 0.000 0.196 75 D C 2.100 178.374 176.300 -0.043 0.000 0.992 75 D CA 1.143 55.084 54.000 -0.098 0.000 0.833 75 D CB -0.257 40.500 40.800 -0.072 0.000 0.954 75 D HN 0.358 nan 8.370 nan 0.000 0.455 76 I N -0.106 120.440 120.570 -0.040 0.000 2.202 76 I HA -0.226 3.944 4.170 0.000 0.000 0.242 76 I C 2.288 178.465 176.117 0.100 0.000 1.091 76 I CA 0.566 61.870 61.300 0.007 0.000 1.368 76 I CB -0.259 37.722 38.000 -0.032 0.000 1.058 76 I HN -0.114 nan 8.210 nan 0.000 0.410 77 F N 1.467 121.425 119.950 0.013 0.000 2.095 77 F HA -0.291 4.237 4.527 0.000 0.000 0.298 77 F C 2.571 178.468 175.800 0.161 0.000 1.104 77 F CA 1.775 59.885 58.000 0.182 0.000 1.232 77 F CB -0.094 39.062 39.000 0.260 0.000 0.987 77 F HN -0.056 nan 8.300 nan 0.000 0.475 78 M N -0.103 119.657 119.600 0.267 0.000 2.229 78 M HA -0.179 4.301 4.480 0.000 0.000 0.264 78 M C 2.136 178.476 176.300 0.067 0.000 1.063 78 M CA 1.362 56.778 55.300 0.193 0.000 1.114 78 M CB -1.503 31.195 32.600 0.162 0.000 1.387 78 M HN 0.335 nan 8.290 nan 0.000 0.420 79 E N -0.071 120.149 120.200 0.034 0.000 2.106 79 E HA -0.144 4.207 4.350 0.000 0.000 0.192 79 E C 1.645 178.220 176.600 -0.040 0.000 0.984 79 E CA 1.583 57.985 56.400 0.002 0.000 0.806 79 E CB 0.242 29.944 29.700 0.003 0.000 0.750 79 E HN 0.421 nan 8.360 nan 0.000 0.458 80 T N 1.814 116.333 114.554 -0.058 0.000 2.622 80 T HA -0.201 4.149 4.350 0.000 0.000 0.266 80 T C 1.802 176.360 174.700 -0.238 0.000 1.047 80 T CA 1.346 63.357 62.100 -0.149 0.000 1.159 80 T CB -0.403 68.379 68.868 -0.142 0.000 0.863 80 T HN 0.130 nan 8.240 nan 0.000 0.422 81 L N 1.727 122.822 121.223 -0.215 0.000 2.012 81 L HA -0.083 4.258 4.340 0.000 0.000 0.210 81 L C 2.374 179.186 176.870 -0.097 0.000 1.073 81 L CA 2.012 56.758 54.840 -0.157 0.000 0.748 81 L CB -0.754 41.316 42.059 0.018 0.000 0.891 81 L HN 0.169 nan 8.230 nan 0.000 0.431 82 K N -0.691 119.688 120.400 -0.034 0.000 2.034 82 K HA -0.267 4.053 4.320 0.000 0.000 0.214 82 K C 1.789 178.356 176.600 -0.055 0.000 1.051 82 K CA 2.237 58.518 56.287 -0.010 0.000 0.931 82 K CB -0.334 32.169 32.500 0.005 0.000 0.715 82 K HN 0.420 nan 8.250 nan 0.000 0.446 83 D N 0.511 120.851 120.400 -0.100 0.000 2.144 83 D HA -0.148 4.493 4.640 0.000 0.000 0.199 83 D C 1.953 178.160 176.300 -0.155 0.000 0.984 83 D CA 1.254 55.182 54.000 -0.120 0.000 0.834 83 D CB -0.156 40.554 40.800 -0.150 0.000 0.955 83 D HN 0.370 nan 8.370 nan 0.000 0.465 84 I N 0.326 120.739 120.570 -0.262 0.000 2.202 84 I HA -0.213 3.957 4.170 0.000 0.000 0.242 84 I C 2.405 178.433 176.117 -0.148 0.000 1.091 84 I CA 0.579 61.668 61.300 -0.352 0.000 1.368 84 I CB -0.236 37.264 38.000 -0.832 0.000 1.058 84 I HN -0.120 nan 8.210 nan 0.000 0.410 85 V N 0.553 120.409 119.914 -0.097 0.000 2.407 85 V HA -0.271 3.849 4.120 0.000 0.000 0.248 85 V C 2.441 178.554 176.094 0.031 0.000 1.055 85 V CA 1.858 64.172 62.300 0.022 0.000 1.049 85 V CB -0.617 31.255 31.823 0.082 0.000 0.662 85 V HN 0.361 nan 8.190 nan 0.000 0.455 86 E N -0.712 119.484 120.200 -0.007 0.000 2.077 86 E HA -0.228 4.123 4.350 0.000 0.000 0.193 86 E C 1.990 178.559 176.600 -0.052 0.000 0.989 86 E CA 1.391 57.780 56.400 -0.019 0.000 0.800 86 E CB -0.416 29.268 29.700 -0.026 0.000 0.746 86 E HN 0.723 nan 8.360 nan 0.000 0.452 87 Y N -0.534 119.641 120.300 -0.209 0.000 2.128 87 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 87 Y C 1.175 176.869 175.900 -0.344 0.000 1.154 87 Y CA 1.700 59.599 58.100 -0.334 0.000 1.149 87 Y CB -0.256 37.880 38.460 -0.540 0.000 0.976 87 Y HN 0.135 nan 8.280 nan 0.000 0.505 88 Y N 1.144 121.400 120.300 -0.074 0.000 2.462 88 Y HA 0.129 4.679 4.550 0.000 0.000 0.293 88 Y C 0.416 176.253 175.900 -0.104 0.000 1.195 88 Y CA -0.148 57.881 58.100 -0.118 0.000 1.276 88 Y CB -0.411 38.062 38.460 0.022 0.000 1.082 88 Y HN -0.052 nan 8.280 nan 0.000 0.514 89 K N 1.669 122.055 120.400 -0.023 0.000 3.540 89 K HA -0.271 4.049 4.320 0.000 0.000 0.274 89 K C -0.881 175.752 176.600 0.055 0.000 0.890 89 K CA 1.198 57.482 56.287 -0.006 0.000 0.701 89 K CB -1.085 31.390 32.500 -0.043 0.000 1.523 89 K HN 0.378 nan 8.250 nan 0.000 0.450 90 D N -0.336 120.121 120.400 0.095 0.000 2.668 90 D HA 0.094 4.734 4.640 0.000 0.000 0.247 90 D C 0.427 176.839 176.300 0.186 0.000 1.268 90 D CA -0.071 54.012 54.000 0.138 0.000 0.842 90 D CB 0.537 41.444 40.800 0.178 0.000 1.399 90 D HN 0.071 nan 8.370 nan 0.000 0.530 91 S N -0.110 115.670 115.700 0.132 0.000 2.575 91 S HA -0.030 4.440 4.470 0.000 0.000 0.215 91 S C 1.758 176.425 174.600 0.112 0.000 0.966 91 S CA 0.588 58.871 58.200 0.138 0.000 0.911 91 S CB -0.076 63.177 63.200 0.088 0.000 0.780 91 S HN 0.396 nan 8.310 nan 0.000 0.514 92 T N -0.854 113.756 114.554 0.094 0.000 2.985 92 T HA 0.255 4.605 4.350 0.000 0.000 0.266 92 T C 1.156 175.878 174.700 0.037 0.000 1.076 92 T CA 0.556 62.689 62.100 0.054 0.000 1.135 92 T CB -0.714 68.179 68.868 0.041 0.000 0.890 92 T HN 0.424 nan 8.240 nan 0.000 0.480 93 G N 0.583 109.421 108.800 0.063 0.000 2.580 93 G HA2 0.466 4.426 3.960 0.000 0.000 0.278 93 G HA3 0.466 4.426 3.960 0.000 0.000 0.278 93 G C -0.852 173.946 174.900 -0.170 0.000 1.212 93 G CA -0.598 44.467 45.100 -0.059 0.000 0.939 93 G HN 0.350 nan 8.290 nan 0.000 0.513 94 S N -0.639 114.850 115.700 -0.351 0.000 2.454 94 S HA 0.570 5.040 4.470 0.000 0.000 0.306 94 S C -0.798 173.482 174.600 -0.534 0.000 1.100 94 S CA -0.776 57.262 58.200 -0.271 0.000 1.087 94 S CB 0.284 63.407 63.200 -0.127 0.000 1.019 94 S HN 0.548 nan 8.310 nan 0.000 0.480 95 H N 1.607 120.727 119.070 0.085 0.000 2.747 95 H HA 0.614 5.170 4.556 0.000 0.000 0.371 95 H C -0.891 174.514 175.328 0.129 0.000 1.161 95 H CA -0.593 55.501 56.048 0.077 0.000 1.167 95 H CB 1.758 31.632 29.762 0.186 0.000 1.732 95 H HN 0.453 nan 8.280 nan 0.000 0.544 96 V N 2.828 122.864 119.914 0.204 0.000 2.769 96 V HA 0.482 4.602 4.120 0.000 0.000 0.312 96 V C -1.372 174.918 176.094 0.327 0.000 1.061 96 V CA -0.726 61.718 62.300 0.240 0.000 0.931 96 V CB 2.300 34.218 31.823 0.157 0.000 1.010 96 V HN 0.486 nan 8.190 nan 0.000 0.433 97 L N 5.240 126.714 121.223 0.419 0.000 2.385 97 L HA 0.676 5.016 4.340 0.000 0.000 0.273 97 L C -0.664 176.628 176.870 0.703 0.000 0.990 97 L CA 0.164 55.287 54.840 0.472 0.000 0.821 97 L CB 2.027 44.200 42.059 0.190 0.000 1.279 97 L HN 0.809 nan 8.230 nan 0.000 0.412 98 Q N 3.131 123.349 119.800 0.696 0.000 2.304 98 Q HA 0.734 5.074 4.340 0.000 0.000 0.270 98 Q C -0.611 175.842 176.000 0.755 0.000 1.035 98 Q CA -0.695 55.508 55.803 0.667 0.000 0.781 98 Q CB 2.266 31.231 28.738 0.379 0.000 1.261 98 Q HN 0.889 nan 8.270 nan 0.000 0.444 99 G N 1.736 110.951 108.800 0.692 0.000 2.416 99 G HA2 0.666 4.626 3.960 0.000 0.000 0.329 99 G HA3 0.666 4.626 3.960 0.000 0.000 0.329 99 G C -1.260 173.827 174.900 0.313 0.000 1.173 99 G CA -0.505 44.811 45.100 0.360 0.000 0.929 99 G HN 0.480 nan 8.290 nan 0.000 0.475 100 R N 1.284 122.006 120.500 0.369 0.000 2.532 100 R HA 0.707 5.047 4.340 0.000 0.000 0.297 100 R C -1.533 175.110 176.300 0.571 0.000 0.984 100 R CA -0.768 55.547 56.100 0.358 0.000 0.884 100 R CB 1.214 31.762 30.300 0.414 0.000 1.182 100 R HN 0.617 nan 8.270 nan 0.000 0.442 101 F N 0.733 120.856 119.950 0.288 0.000 2.713 101 F HA 0.890 5.417 4.527 0.000 0.000 0.311 101 F C -0.573 175.047 175.800 -0.300 0.000 1.141 101 F CA -0.282 57.683 58.000 -0.059 0.000 0.939 101 F CB 1.421 40.065 39.000 -0.593 0.000 1.325 101 F HN 0.794 nan 8.300 nan 0.000 0.453 102 G N -0.679 107.661 108.800 -0.767 0.000 2.343 102 G HA2 0.527 4.487 3.960 0.000 0.000 0.289 102 G HA3 0.527 4.487 3.960 0.000 0.000 0.289 102 G C -1.687 172.780 174.900 -0.721 0.000 1.295 102 G CA -0.297 44.477 45.100 -0.543 0.000 0.869 102 G HN 2.046 nan 8.290 nan 0.000 0.522 103 C N -1.225 117.907 119.300 -0.279 0.000 3.323 103 C HA 1.031 5.491 4.460 0.000 0.000 0.324 103 C C -0.956 174.058 174.990 0.040 0.000 1.428 103 C CA -0.464 58.477 59.018 -0.128 0.000 1.368 103 C CB 1.175 28.830 27.740 -0.141 0.000 1.731 103 C HN 1.429 nan 8.230 nan 0.000 0.455 104 E N 1.075 121.322 120.200 0.079 0.000 2.352 104 E HA 0.755 5.105 4.350 0.000 0.000 0.280 104 E C -1.164 175.494 176.600 0.096 0.000 0.930 104 E CA -0.766 55.704 56.400 0.117 0.000 0.765 104 E CB 1.928 31.724 29.700 0.160 0.000 1.219 104 E HN 1.077 nan 8.360 nan 0.000 0.434 105 I N -1.525 119.117 120.570 0.119 0.000 2.892 105 I HA 0.731 4.901 4.170 0.000 0.000 0.306 105 I C -1.060 175.139 176.117 0.137 0.000 1.078 105 I CA -0.887 60.479 61.300 0.111 0.000 1.032 105 I CB 2.381 40.441 38.000 0.101 0.000 1.229 105 I HN 0.752 nan 8.210 nan 0.000 0.435 106 E N 3.766 124.029 120.200 0.106 0.000 2.281 106 E HA 0.360 4.711 4.350 0.000 0.000 0.266 106 E C -1.262 175.390 176.600 0.087 0.000 0.893 106 E CA -0.598 55.856 56.400 0.090 0.000 0.798 106 E CB 1.107 30.838 29.700 0.050 0.000 1.245 106 E HN 0.908 nan 8.360 nan 0.000 0.410 107 N N 4.993 123.759 118.700 0.109 0.000 2.746 107 N HA -0.247 4.494 4.740 0.000 0.000 0.250 107 N C -0.055 175.501 175.510 0.077 0.000 1.055 107 N CA 0.543 53.645 53.050 0.088 0.000 0.699 107 N CB -0.916 37.605 38.487 0.056 0.000 0.919 107 N HN 0.867 nan 8.380 nan 0.000 0.548 108 N N -0.096 118.661 118.700 0.094 0.000 2.653 108 N HA -0.268 4.473 4.740 0.000 0.000 0.248 108 N C -1.222 174.314 175.510 0.045 0.000 1.154 108 N CA 1.486 54.572 53.050 0.060 0.000 0.780 108 N CB -0.242 38.269 38.487 0.039 0.000 1.155 108 N HN 0.461 nan 8.380 nan 0.000 0.570 109 R N 0.880 121.412 120.500 0.053 0.000 2.343 109 R HA 0.258 4.598 4.340 0.000 0.000 0.320 109 R C -0.243 176.083 176.300 0.044 0.000 0.956 109 R CA -0.516 55.607 56.100 0.039 0.000 0.836 109 R CB 1.405 31.726 30.300 0.036 0.000 1.151 109 R HN 0.085 nan 8.270 nan 0.000 0.450 110 S N 1.566 117.284 115.700 0.030 0.000 2.629 110 S HA -0.056 4.414 4.470 0.000 0.000 0.302 110 S C 1.178 175.803 174.600 0.042 0.000 1.244 110 S CA 0.147 58.365 58.200 0.030 0.000 1.098 110 S CB 0.248 63.455 63.200 0.010 0.000 0.858 110 S HN 0.670 nan 8.310 nan 0.000 0.502 111 S N 1.578 117.313 115.700 0.057 0.000 2.578 111 S HA 0.558 5.028 4.470 0.000 0.000 0.231 111 S C 0.590 175.238 174.600 0.080 0.000 0.994 111 S CA -0.067 58.170 58.200 0.063 0.000 0.956 111 S CB 0.431 63.669 63.200 0.064 0.000 0.870 111 S HN 1.048 nan 8.310 nan 0.000 0.494 112 G N -0.293 108.561 108.800 0.089 0.000 2.340 112 G HA2 0.606 4.566 3.960 0.000 0.000 0.298 112 G HA3 0.606 4.566 3.960 0.000 0.000 0.298 112 G C -1.557 173.422 174.900 0.131 0.000 1.498 112 G CA -0.132 45.045 45.100 0.128 0.000 0.847 112 G HN 1.069 nan 8.290 nan 0.000 0.594 113 A N -0.487 122.441 122.820 0.179 0.000 2.605 113 A HA 1.052 5.372 4.320 0.000 0.000 0.294 113 A C -1.196 176.540 177.584 0.254 0.000 1.062 113 A CA -0.212 51.880 52.037 0.092 0.000 0.682 113 A CB 1.216 20.238 19.000 0.038 0.000 1.278 113 A HN 2.325 nan 8.150 nan 0.000 0.410 114 F N -2.197 117.909 119.950 0.260 0.000 2.713 114 F HA 0.908 5.435 4.527 0.000 0.000 0.311 114 F C -1.639 174.471 175.800 0.517 0.000 1.141 114 F CA -1.239 56.967 58.000 0.342 0.000 0.939 114 F CB 1.327 40.492 39.000 0.276 0.000 1.325 114 F HN 0.763 nan 8.300 nan 0.000 0.453 115 W N 3.541 125.163 121.300 0.536 0.000 2.861 115 W HA 0.466 5.127 4.660 0.000 0.000 0.302 115 W C -2.084 174.811 176.519 0.627 0.000 1.068 115 W CA -1.225 56.443 57.345 0.538 0.000 1.161 115 W CB 1.645 31.341 29.460 0.394 0.000 0.981 115 W HN 0.902 nan 8.180 nan 0.000 0.322 116 K N 3.791 124.734 120.400 0.906 0.000 2.477 116 K HA 0.628 4.948 4.320 0.000 0.000 0.255 116 K C -1.765 175.119 176.600 0.473 0.000 0.952 116 K CA -0.496 56.194 56.287 0.671 0.000 0.826 116 K CB 2.367 35.119 32.500 0.421 0.000 1.331 116 K HN 0.111 nan 8.250 nan 0.000 0.437 117 Y N 0.745 121.263 120.300 0.364 0.000 2.524 117 Y HA 0.475 5.025 4.550 0.000 0.000 0.344 117 Y C -1.035 174.934 175.900 0.115 0.000 1.012 117 Y CA -0.574 57.776 58.100 0.415 0.000 1.068 117 Y CB 1.586 40.359 38.460 0.521 0.000 1.249 117 Y HN 0.371 nan 8.280 nan 0.000 0.468 118 Y N 0.974 121.629 120.300 0.591 0.000 2.406 118 Y HA 0.389 4.939 4.550 0.000 0.000 0.340 118 Y C -1.274 174.887 175.900 0.435 0.000 0.975 118 Y CA -1.459 56.918 58.100 0.461 0.000 1.056 118 Y CB 1.372 40.020 38.460 0.313 0.000 1.210 118 Y HN 0.511 nan 8.280 nan 0.000 0.448 119 Y N 3.526 124.053 120.300 0.378 0.000 2.335 119 Y HA 0.409 4.959 4.550 0.000 0.000 0.338 119 Y C 0.117 176.141 175.900 0.206 0.000 0.977 119 Y CA -1.585 56.628 58.100 0.188 0.000 1.114 119 Y CB 0.929 39.387 38.460 -0.003 0.000 1.182 119 Y HN 0.786 nan 8.280 nan 0.000 0.463 120 D N 4.520 124.721 120.400 -0.332 0.000 2.737 120 D HA -0.208 4.432 4.640 0.000 0.000 0.233 120 D C 1.268 177.542 176.300 -0.044 0.000 1.155 120 D CA 1.980 55.815 54.000 -0.275 0.000 0.667 120 D CB -1.146 39.353 40.800 -0.502 0.000 1.060 120 D HN 1.212 nan 8.370 nan 0.000 0.427 121 G N -1.477 107.374 108.800 0.085 0.000 2.284 121 G HA2 -0.384 3.577 3.960 0.000 0.000 0.247 121 G HA3 -0.384 3.577 3.960 0.000 0.000 0.247 121 G C 0.371 175.403 174.900 0.220 0.000 1.012 121 G CA 0.773 45.945 45.100 0.121 0.000 0.618 121 G HN 0.511 nan 8.290 nan 0.000 0.521 122 K N 1.485 122.028 120.400 0.238 0.000 2.087 122 K HA 0.571 4.891 4.320 0.000 0.000 0.255 122 K C -0.418 176.403 176.600 0.367 0.000 0.988 122 K CA -0.777 55.667 56.287 0.262 0.000 0.915 122 K CB 0.797 33.414 32.500 0.194 0.000 1.043 122 K HN 0.074 nan 8.250 nan 0.000 0.457 123 D N 1.310 121.861 120.400 0.252 0.000 2.472 123 D HA -0.083 4.558 4.640 0.000 0.000 0.248 123 D C -0.017 176.500 176.300 0.362 0.000 1.174 123 D CA 0.411 54.492 54.000 0.135 0.000 0.883 123 D CB 0.211 40.875 40.800 -0.227 0.000 1.149 123 D HN 0.490 nan 8.370 nan 0.000 0.488 124 Y N 3.387 123.857 120.300 0.284 0.000 2.351 124 Y HA 0.368 4.918 4.550 0.000 0.000 0.291 124 Y C 0.417 176.473 175.900 0.260 0.000 1.153 124 Y CA 0.290 58.559 58.100 0.281 0.000 1.193 124 Y CB 0.628 39.232 38.460 0.240 0.000 1.187 124 Y HN 0.448 nan 8.280 nan 0.000 0.524 125 I N 0.556 121.283 120.570 0.262 0.000 2.842 125 I HA 0.241 4.411 4.170 0.000 0.000 0.296 125 I C -1.974 174.433 176.117 0.484 0.000 1.538 125 I CA -0.602 60.737 61.300 0.064 0.000 0.994 125 I CB 1.971 39.794 38.000 -0.294 0.000 1.372 125 I HN 0.329 nan 8.210 nan 0.000 0.478 126 E N 4.856 125.336 120.200 0.467 0.000 2.429 126 E HA 0.425 4.775 4.350 0.000 0.000 0.276 126 E C -2.003 174.873 176.600 0.461 0.000 0.953 126 E CA -0.742 56.035 56.400 0.628 0.000 0.787 126 E CB 2.647 32.690 29.700 0.572 0.000 1.307 126 E HN 0.351 nan 8.360 nan 0.000 0.458 127 F N 1.982 121.922 119.950 -0.016 0.000 2.443 127 F HA 0.425 4.952 4.527 0.000 0.000 0.335 127 F C -0.637 175.041 175.800 -0.202 0.000 1.104 127 F CA -0.893 56.755 58.000 -0.587 0.000 1.013 127 F CB 1.608 39.887 39.000 -1.201 0.000 1.136 127 F HN 0.496 nan 8.300 nan 0.000 0.470 128 N N 5.645 123.814 118.700 -0.885 0.000 2.564 128 N HA 0.110 4.850 4.740 0.000 0.000 0.248 128 N C 0.297 175.249 175.510 -0.930 0.000 0.986 128 N CA -0.320 52.388 53.050 -0.570 0.000 0.921 128 N CB 1.091 39.374 38.487 -0.339 0.000 1.136 128 N HN 0.843 nan 8.380 nan 0.000 0.509 129 K N 1.547 121.593 120.400 -0.591 0.000 2.574 129 K HA -0.066 4.254 4.320 0.000 0.000 0.193 129 K C 0.951 177.439 176.600 -0.186 0.000 1.035 129 K CA 0.883 56.977 56.287 -0.321 0.000 0.982 129 K CB 0.377 32.962 32.500 0.143 0.000 0.795 129 K HN 0.476 nan 8.250 nan 0.000 0.491 130 E N 0.746 120.829 120.200 -0.196 0.000 2.230 130 E HA -0.062 4.288 4.350 0.000 0.000 0.192 130 E C 1.409 177.936 176.600 -0.122 0.000 0.987 130 E CA 0.202 56.534 56.400 -0.112 0.000 0.841 130 E CB 0.125 29.780 29.700 -0.076 0.000 0.783 130 E HN 0.288 nan 8.360 nan 0.000 0.481 131 I N 1.762 122.217 120.570 -0.192 0.000 2.193 131 I HA -0.064 4.106 4.170 0.000 0.000 0.240 131 I C -1.176 174.877 176.117 -0.107 0.000 1.084 131 I CA 0.631 61.841 61.300 -0.149 0.000 1.365 131 I CB -1.040 36.851 38.000 -0.183 0.000 1.064 131 I HN 0.171 nan 8.210 nan 0.000 0.410 132 P HA 0.619 nan 4.420 nan 0.000 0.290 132 P C -1.120 175.998 177.300 -0.303 0.000 1.275 132 P CA -0.198 62.732 63.100 -0.284 0.000 0.841 132 P CB 2.444 34.097 31.700 -0.079 0.000 1.042 133 A N 1.595 124.026 122.820 -0.648 0.000 2.515 133 A HA 0.528 4.848 4.320 0.000 0.000 0.292 133 A C -2.138 175.146 177.584 -0.500 0.000 1.065 133 A CA -0.865 50.965 52.037 -0.345 0.000 0.641 133 A CB 0.318 19.230 19.000 -0.147 0.000 1.306 133 A HN 0.457 nan 8.150 nan 0.000 0.441 134 W N 0.226 121.535 121.300 0.015 0.000 2.376 134 W HA 0.550 5.210 4.660 0.000 0.000 0.322 134 W C -0.253 176.172 176.519 -0.156 0.000 1.160 134 W CA -0.180 57.178 57.345 0.022 0.000 1.218 134 W CB 1.779 31.286 29.460 0.078 0.000 1.205 134 W HN 0.418 nan 8.180 nan 0.000 0.559 135 V N 5.953 125.863 119.914 -0.007 0.000 2.334 135 V HA 0.331 4.451 4.120 0.000 0.000 0.281 135 V C -1.854 173.849 176.094 -0.652 0.000 1.016 135 V CA -2.121 60.001 62.300 -0.297 0.000 0.832 135 V CB 1.167 32.813 31.823 -0.295 0.000 0.999 135 V HN 0.275 nan 8.190 nan 0.000 0.439 136 P HA 0.422 nan 4.420 nan 0.000 0.286 136 P C -0.476 176.340 177.300 -0.807 0.000 1.261 136 P CA -0.223 62.463 63.100 -0.690 0.000 0.821 136 P CB 1.682 33.105 31.700 -0.463 0.000 1.013 137 F N -0.837 118.998 119.950 -0.191 0.000 2.699 137 F HA 0.222 4.749 4.527 0.000 0.000 0.295 137 F C 1.067 176.819 175.800 -0.081 0.000 1.052 137 F CA 0.197 58.143 58.000 -0.090 0.000 1.239 137 F CB 0.129 39.111 39.000 -0.029 0.000 1.018 137 F HN 0.205 nan 8.300 nan 0.000 0.627 138 D N 2.317 122.696 120.400 -0.034 0.000 2.185 138 D HA 0.171 4.811 4.640 0.000 0.000 0.247 138 D C -1.870 174.354 176.300 -0.127 0.000 1.027 138 D CA -2.157 51.862 54.000 0.031 0.000 0.861 138 D CB 2.563 43.495 40.800 0.220 0.000 1.202 138 D HN -0.137 nan 8.370 nan 0.000 0.453 139 P HA -0.203 nan 4.420 nan 0.000 0.216 139 P C 1.127 178.147 177.300 -0.466 0.000 1.154 139 P CA 1.405 64.406 63.100 -0.164 0.000 0.865 139 P CB 0.077 31.779 31.700 0.005 0.000 0.789 140 A N 0.475 122.933 122.820 -0.603 0.000 2.019 140 A HA -0.048 4.272 4.320 0.000 0.000 0.219 140 A C 2.472 179.731 177.584 -0.541 0.000 1.164 140 A CA 1.935 53.425 52.037 -0.911 0.000 0.644 140 A CB -1.448 17.159 19.000 -0.655 0.000 0.805 140 A HN 0.255 nan 8.150 nan 0.000 0.449 141 A N -0.723 121.731 122.820 -0.611 0.000 2.070 141 A HA -0.175 4.145 4.320 0.000 0.000 0.220 141 A C 2.027 179.235 177.584 -0.626 0.000 1.159 141 A CA 1.511 52.996 52.037 -0.919 0.000 0.656 141 A CB -0.435 17.816 19.000 -1.248 0.000 0.800 141 A HN 0.691 nan 8.150 nan 0.000 0.453 142 Q N -0.543 118.970 119.800 -0.478 0.000 2.079 142 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 142 Q C 1.891 177.682 176.000 -0.349 0.000 0.974 142 Q CA 1.252 56.841 55.803 -0.357 0.000 0.840 142 Q CB -0.240 28.334 28.738 -0.275 0.000 0.898 142 Q HN 0.589 nan 8.270 nan 0.000 0.430 143 I N 0.661 121.000 120.570 -0.385 0.000 2.226 143 I HA -0.237 3.934 4.170 0.000 0.000 0.245 143 I C 2.119 177.993 176.117 -0.404 0.000 1.100 143 I CA 1.558 62.658 61.300 -0.333 0.000 1.374 143 I CB -1.362 36.439 38.000 -0.333 0.000 1.057 143 I HN 0.252 nan 8.210 nan 0.000 0.413 144 T N 0.626 114.844 114.554 -0.561 0.000 2.746 144 T HA -0.221 4.129 4.350 0.000 0.000 0.267 144 T C 1.971 176.101 174.700 -0.949 0.000 1.039 144 T CA 1.538 63.101 62.100 -0.895 0.000 1.142 144 T CB -0.166 68.015 68.868 -1.144 0.000 0.866 144 T HN 0.295 nan 8.240 nan 0.000 0.444 145 K N 0.608 120.610 120.400 -0.663 0.000 2.032 145 K HA -0.209 4.111 4.320 0.000 0.000 0.209 145 K C 2.518 179.009 176.600 -0.181 0.000 1.048 145 K CA 1.422 57.481 56.287 -0.380 0.000 0.927 145 K CB -0.111 32.247 32.500 -0.236 0.000 0.712 145 K HN 0.090 nan 8.250 nan 0.000 0.441 146 Q N 1.021 120.706 119.800 -0.192 0.000 2.061 146 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 146 Q C 1.722 177.701 176.000 -0.035 0.000 0.984 146 Q CA 1.930 57.678 55.803 -0.092 0.000 0.846 146 Q CB 0.087 28.758 28.738 -0.111 0.000 0.902 146 Q HN 0.254 nan 8.270 nan 0.000 0.421 147 K N -1.267 119.067 120.400 -0.111 0.000 2.026 147 K HA -0.147 4.173 4.320 0.000 0.000 0.208 147 K C 1.674 178.400 176.600 0.210 0.000 1.048 147 K CA 1.284 57.573 56.287 0.003 0.000 0.929 147 K CB -0.244 32.202 32.500 -0.091 0.000 0.713 147 K HN 0.311 nan 8.250 nan 0.000 0.439 148 W N 1.592 122.802 121.300 -0.150 0.000 2.611 148 W HA -0.042 4.619 4.660 0.000 0.000 0.251 148 W C 0.527 177.167 176.519 0.202 0.000 1.265 148 W CA 0.582 57.826 57.345 -0.168 0.000 1.295 148 W CB -0.196 28.935 29.460 -0.548 0.000 1.129 148 W HN 0.181 nan 8.180 nan 0.000 0.630 149 E N -1.138 119.327 120.200 0.442 0.000 2.789 149 E HA 0.267 4.617 4.350 0.000 0.000 0.208 149 E C 1.645 178.368 176.600 0.205 0.000 0.988 149 E CA -0.003 56.632 56.400 0.393 0.000 1.092 149 E CB 0.481 30.355 29.700 0.290 0.000 1.066 149 E HN -0.014 nan 8.360 nan 0.000 0.465 150 A N 0.983 123.953 122.820 0.250 0.000 2.015 150 A HA -0.077 4.243 4.320 0.000 0.000 0.219 150 A C 0.899 178.373 177.584 -0.183 0.000 1.163 150 A CA 1.063 53.136 52.037 0.060 0.000 0.646 150 A CB 0.210 19.302 19.000 0.153 0.000 0.806 150 A HN 0.023 nan 8.150 nan 0.000 0.448 151 E N -1.563 118.252 120.200 -0.641 0.000 2.222 151 E HA 0.348 4.698 4.350 0.000 0.000 0.267 151 E C -2.244 174.018 176.600 -0.565 0.000 0.884 151 E CA -2.501 53.435 56.400 -0.773 0.000 0.764 151 E CB 1.298 30.277 29.700 -1.201 0.000 1.169 151 E HN -0.090 nan 8.360 nan 0.000 0.413 152 P HA -0.185 nan 4.420 nan 0.000 0.217 152 P C 1.267 178.530 177.300 -0.062 0.000 1.148 152 P CA 0.997 64.030 63.100 -0.112 0.000 0.834 152 P CB 0.273 31.926 31.700 -0.078 0.000 0.783 153 V N -2.512 117.338 119.914 -0.107 0.000 2.407 153 V HA -0.277 3.843 4.120 0.000 0.000 0.248 153 V C 2.099 178.302 176.094 0.182 0.000 1.055 153 V CA 1.592 63.910 62.300 0.030 0.000 1.049 153 V CB -1.802 30.053 31.823 0.054 0.000 0.662 153 V HN 0.024 nan 8.190 nan 0.000 0.455 154 Y N 1.742 122.074 120.300 0.054 0.000 2.040 154 Y HA -0.261 4.289 4.550 0.000 0.000 0.275 154 Y C 2.870 178.822 175.900 0.087 0.000 1.171 154 Y CA 1.602 59.742 58.100 0.065 0.000 1.123 154 Y CB -1.701 36.817 38.460 0.098 0.000 0.963 154 Y HN 0.335 nan 8.280 nan 0.000 0.493 155 V N -1.235 118.865 119.914 0.311 0.000 2.515 155 V HA -0.252 3.868 4.120 0.000 0.000 0.250 155 V C 1.906 178.136 176.094 0.228 0.000 1.058 155 V CA 1.813 64.288 62.300 0.291 0.000 1.064 155 V CB -0.991 31.003 31.823 0.285 0.000 0.675 155 V HN 0.397 nan 8.190 nan 0.000 0.461 156 Q N 0.292 120.191 119.800 0.166 0.000 2.096 156 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 156 Q C 2.544 178.614 176.000 0.117 0.000 0.982 156 Q CA 2.201 58.080 55.803 0.126 0.000 0.850 156 Q CB -0.261 28.529 28.738 0.088 0.000 0.901 156 Q HN 0.641 nan 8.270 nan 0.000 0.422 157 R N 0.290 120.859 120.500 0.115 0.000 2.070 157 R HA -0.110 4.230 4.340 0.000 0.000 0.233 157 R C 2.389 178.738 176.300 0.082 0.000 1.137 157 R CA 1.211 57.367 56.100 0.093 0.000 0.945 157 R CB -0.508 29.844 30.300 0.088 0.000 0.845 157 R HN 0.225 nan 8.270 nan 0.000 0.430 158 A N 1.550 124.361 122.820 -0.016 0.000 1.917 158 A HA -0.265 4.055 4.320 0.000 0.000 0.219 158 A C 2.087 179.623 177.584 -0.079 0.000 1.182 158 A CA 1.816 53.732 52.037 -0.202 0.000 0.633 158 A CB -0.450 17.890 19.000 -1.100 0.000 0.819 158 A HN 0.282 nan 8.150 nan 0.000 0.448 159 K N -0.496 119.958 120.400 0.090 0.000 2.025 159 K HA -0.045 4.276 4.320 0.000 0.000 0.207 159 K C 2.185 178.879 176.600 0.157 0.000 1.049 159 K CA 1.178 57.629 56.287 0.273 0.000 0.933 159 K CB -0.359 32.305 32.500 0.273 0.000 0.714 159 K HN 0.352 nan 8.250 nan 0.000 0.438 160 A N 0.433 123.323 122.820 0.117 0.000 1.940 160 A HA -0.215 4.105 4.320 0.000 0.000 0.219 160 A C 2.061 179.673 177.584 0.047 0.000 1.176 160 A CA 1.550 53.630 52.037 0.072 0.000 0.631 160 A CB -0.906 18.134 19.000 0.067 0.000 0.814 160 A HN 0.613 nan 8.150 nan 0.000 0.446 161 Y N 0.397 120.688 120.300 -0.016 0.000 2.145 161 Y HA -0.141 4.409 4.550 0.000 0.000 0.286 161 Y C 1.946 177.802 175.900 -0.074 0.000 1.145 161 Y CA 1.815 59.869 58.100 -0.076 0.000 1.148 161 Y CB -0.317 38.065 38.460 -0.129 0.000 0.981 161 Y HN 0.204 nan 8.280 nan 0.000 0.507 162 L N -0.149 121.000 121.223 -0.123 0.000 2.141 162 L HA -0.154 4.186 4.340 0.000 0.000 0.209 162 L C 1.778 178.569 176.870 -0.132 0.000 1.094 162 L CA 1.756 56.508 54.840 -0.147 0.000 0.763 162 L CB -0.366 41.778 42.059 0.141 0.000 0.908 162 L HN 0.350 nan 8.230 nan 0.000 0.437 163 E N -1.190 118.971 120.200 -0.064 0.000 2.460 163 E HA 0.004 4.354 4.350 0.000 0.000 0.200 163 E C 1.049 177.604 176.600 -0.074 0.000 1.011 163 E CA 0.131 56.504 56.400 -0.045 0.000 0.912 163 E CB 0.595 30.300 29.700 0.008 0.000 0.953 163 E HN 0.541 nan 8.360 nan 0.000 0.494 164 E N 0.784 120.919 120.200 -0.109 0.000 3.249 164 E HA 0.044 4.394 4.350 0.000 0.000 0.184 164 E C 1.557 178.064 176.600 -0.154 0.000 1.163 164 E CA -0.150 56.190 56.400 -0.100 0.000 1.353 164 E CB 0.186 29.854 29.700 -0.053 0.000 1.466 164 E HN 0.018 nan 8.360 nan 0.000 0.502 165 E N 1.187 121.279 120.200 -0.180 0.000 2.021 165 E HA -0.245 4.106 4.350 0.000 0.000 0.200 165 E C 2.223 178.632 176.600 -0.319 0.000 1.015 165 E CA 1.490 57.771 56.400 -0.198 0.000 0.824 165 E CB -0.377 29.271 29.700 -0.086 0.000 0.762 165 E HN 0.184 nan 8.360 nan 0.000 0.454 166 C N 1.375 120.307 119.300 -0.614 0.000 2.376 166 C HA -0.121 4.339 4.460 0.000 0.000 0.275 166 C C -0.315 174.495 174.990 -0.299 0.000 1.200 166 C CA 1.583 60.278 59.018 -0.538 0.000 1.756 166 C CB -1.261 26.009 27.740 -0.783 0.000 2.050 166 C HN 0.387 nan 8.230 nan 0.000 0.460 167 P HA -0.048 nan 4.420 nan 0.000 0.218 167 P C 1.403 178.612 177.300 -0.152 0.000 1.149 167 P CA 2.678 65.685 63.100 -0.155 0.000 0.817 167 P CB -0.264 31.369 31.700 -0.111 0.000 0.785 168 A N 0.167 122.888 122.820 -0.164 0.000 1.877 168 A HA -0.146 4.174 4.320 0.000 0.000 0.216 168 A C 2.364 179.823 177.584 -0.207 0.000 1.186 168 A CA 2.504 54.453 52.037 -0.147 0.000 0.620 168 A CB -1.931 16.991 19.000 -0.130 0.000 0.822 168 A HN 0.186 nan 8.150 nan 0.000 0.443 169 T N 0.185 114.566 114.554 -0.287 0.000 2.746 169 T HA -0.154 4.196 4.350 0.000 0.000 0.267 169 T C 1.829 176.160 174.700 -0.614 0.000 1.039 169 T CA 1.542 63.341 62.100 -0.501 0.000 1.142 169 T CB -0.400 68.161 68.868 -0.512 0.000 0.866 169 T HN 0.314 nan 8.240 nan 0.000 0.444 170 L N 1.217 122.220 121.223 -0.366 0.000 2.046 170 L HA -0.009 4.331 4.340 0.000 0.000 0.208 170 L C 2.420 179.209 176.870 -0.136 0.000 1.077 170 L CA 1.673 56.378 54.840 -0.225 0.000 0.747 170 L CB -0.484 41.517 42.059 -0.097 0.000 0.896 170 L HN 0.072 nan 8.230 nan 0.000 0.432 171 R N -0.493 119.933 120.500 -0.123 0.000 2.075 171 R HA -0.181 4.159 4.340 0.000 0.000 0.232 171 R C 2.364 178.648 176.300 -0.027 0.000 1.126 171 R CA 1.638 57.696 56.100 -0.071 0.000 0.963 171 R CB -0.362 29.903 30.300 -0.059 0.000 0.858 171 R HN 0.383 nan 8.270 nan 0.000 0.435 172 K N 0.075 120.446 120.400 -0.048 0.000 2.009 172 K HA -0.203 4.118 4.320 0.000 0.000 0.210 172 K C 1.839 178.578 176.600 0.231 0.000 1.049 172 K CA 1.556 57.881 56.287 0.063 0.000 0.929 172 K CB -0.163 32.313 32.500 -0.040 0.000 0.714 172 K HN 0.096 nan 8.250 nan 0.000 0.440 173 Y N 1.387 121.649 120.300 -0.063 0.000 2.207 173 Y HA -0.192 4.358 4.550 0.000 0.000 0.287 173 Y C 2.146 178.069 175.900 0.039 0.000 1.156 173 Y CA 0.780 58.835 58.100 -0.075 0.000 1.182 173 Y CB -0.655 37.660 38.460 -0.242 0.000 0.979 173 Y HN 0.099 nan 8.280 nan 0.000 0.521 174 L N -0.415 120.890 121.223 0.136 0.000 2.093 174 L HA -0.229 4.111 4.340 0.000 0.000 0.208 174 L C 2.336 179.234 176.870 0.048 0.000 1.085 174 L CA 1.315 56.157 54.840 0.004 0.000 0.755 174 L CB -0.516 41.424 42.059 -0.199 0.000 0.904 174 L HN 0.172 nan 8.230 nan 0.000 0.435 175 K N -0.207 120.257 120.400 0.105 0.000 2.009 175 K HA -0.200 4.121 4.320 0.000 0.000 0.210 175 K C 1.941 178.563 176.600 0.037 0.000 1.049 175 K CA 1.681 57.998 56.287 0.049 0.000 0.929 175 K CB -0.300 32.230 32.500 0.050 0.000 0.714 175 K HN 0.200 nan 8.250 nan 0.000 0.440 176 Y N 0.556 120.882 120.300 0.043 0.000 2.583 176 Y HA -0.005 4.545 4.550 0.000 0.000 0.293 176 Y C 1.562 177.500 175.900 0.064 0.000 1.157 176 Y CA 0.436 58.565 58.100 0.050 0.000 1.315 176 Y CB 0.296 38.794 38.460 0.063 0.000 1.021 176 Y HN -0.059 nan 8.280 nan 0.000 0.536 177 S N -1.292 114.544 115.700 0.228 0.000 2.593 177 S HA 0.095 4.565 4.470 0.000 0.000 0.236 177 S C 1.498 176.145 174.600 0.078 0.000 0.991 177 S CA -0.351 57.958 58.200 0.183 0.000 0.963 177 S CB 0.231 63.674 63.200 0.405 0.000 0.865 177 S HN 0.319 nan 8.310 nan 0.000 0.488 178 K N 2.453 122.878 120.400 0.041 0.000 2.032 178 K HA -0.017 4.303 4.320 0.000 0.000 0.209 178 K C 0.995 177.607 176.600 0.020 0.000 1.048 178 K CA 1.105 57.410 56.287 0.030 0.000 0.927 178 K CB -0.137 32.367 32.500 0.006 0.000 0.712 178 K HN 0.209 nan 8.250 nan 0.000 0.441 179 N N 0.692 119.378 118.700 -0.023 0.000 2.627 179 N HA -0.043 4.697 4.740 0.000 0.000 0.196 179 N C 1.067 176.510 175.510 -0.112 0.000 1.268 179 N CA 0.883 53.902 53.050 -0.051 0.000 0.904 179 N CB 0.140 38.587 38.487 -0.066 0.000 1.016 179 N HN 0.326 nan 8.380 nan 0.000 0.448 180 I N -1.267 119.234 120.570 -0.115 0.000 3.746 180 I HA 0.015 4.185 4.170 0.000 0.000 0.262 180 I C 1.481 177.533 176.117 -0.108 0.000 1.153 180 I CA 0.042 61.196 61.300 -0.243 0.000 1.395 180 I CB 0.132 37.842 38.000 -0.483 0.000 1.589 180 I HN -0.085 nan 8.210 nan 0.000 0.441 181 L N 1.072 122.363 121.223 0.112 0.000 2.418 181 L HA 0.006 4.347 4.340 0.000 0.000 0.218 181 L C 0.682 177.801 176.870 0.415 0.000 1.125 181 L CA 0.867 55.914 54.840 0.345 0.000 0.835 181 L CB -0.228 42.109 42.059 0.462 0.000 0.953 181 L HN 0.272 nan 8.230 nan 0.000 0.454 182 D N -0.116 120.454 120.400 0.283 0.000 2.402 182 D HA 0.118 4.758 4.640 0.000 0.000 0.216 182 D C 0.557 176.995 176.300 0.230 0.000 1.128 182 D CA -0.030 54.128 54.000 0.264 0.000 0.833 182 D CB 0.465 41.386 40.800 0.201 0.000 0.971 182 D HN 0.180 nan 8.370 nan 0.000 0.503 183 R N 0.665 121.324 120.500 0.265 0.000 2.738 183 R HA 0.176 4.516 4.340 0.000 0.000 0.268 183 R C 0.742 177.241 176.300 0.333 0.000 1.062 183 R CA 0.330 56.577 56.100 0.245 0.000 1.158 183 R CB 0.637 31.036 30.300 0.165 0.000 1.046 183 R HN -0.144 nan 8.270 nan 0.000 0.493 184 Q N 1.488 121.433 119.800 0.242 0.000 2.366 184 Q HA 0.110 4.451 4.340 0.000 0.000 0.356 184 Q C -1.338 174.773 176.000 0.185 0.000 0.866 184 Q CA -0.221 55.727 55.803 0.242 0.000 1.109 184 Q CB 0.960 29.800 28.738 0.169 0.000 1.361 184 Q HN 0.552 nan 8.270 nan 0.000 0.404 185 D N 3.713 124.233 120.400 0.200 0.000 2.402 185 D HA 0.045 4.685 4.640 0.000 0.000 0.268 185 D C -2.028 174.282 176.300 0.017 0.000 1.294 185 D CA -0.845 53.221 54.000 0.110 0.000 0.945 185 D CB 0.495 41.374 40.800 0.132 0.000 1.112 185 D HN 0.152 nan 8.370 nan 0.000 0.517 186 P HA 0.118 nan 4.420 nan 0.000 0.269 186 P C -2.553 174.665 177.300 -0.136 0.000 1.215 186 P CA -1.258 61.745 63.100 -0.162 0.000 0.780 186 P CB 0.161 31.809 31.700 -0.087 0.000 0.898 187 P HA 0.099 nan 4.420 nan 0.000 0.275 187 P C -0.578 176.610 177.300 -0.188 0.000 1.227 187 P CA -0.040 63.009 63.100 -0.085 0.000 0.781 187 P CB 0.545 32.124 31.700 -0.201 0.000 0.906 188 S N 1.644 117.118 115.700 -0.376 0.000 2.420 188 S HA 0.341 4.811 4.470 0.000 0.000 0.313 188 S C 0.465 174.769 174.600 -0.494 0.000 1.079 188 S CA -0.667 57.209 58.200 -0.540 0.000 1.104 188 S CB 0.517 63.139 63.200 -0.963 0.000 0.969 188 S HN 0.435 nan 8.310 nan 0.000 0.471 189 V N 2.252 122.075 119.914 -0.153 0.000 2.997 189 V HA 0.893 5.013 4.120 0.000 0.000 0.311 189 V C -0.535 175.646 176.094 0.146 0.000 1.066 189 V CA -0.466 61.845 62.300 0.018 0.000 1.039 189 V CB 1.546 33.352 31.823 -0.029 0.000 1.081 189 V HN 0.501 nan 8.190 nan 0.000 0.467 190 V N 3.180 123.216 119.914 0.204 0.000 2.671 190 V HA 0.319 4.439 4.120 0.000 0.000 0.292 190 V C -0.387 175.801 176.094 0.157 0.000 1.115 190 V CA -0.357 62.066 62.300 0.205 0.000 0.918 190 V CB 1.669 33.656 31.823 0.272 0.000 1.036 190 V HN 0.889 nan 8.190 nan 0.000 0.445 191 V N 3.890 123.902 119.914 0.163 0.000 2.509 191 V HA 0.788 4.908 4.120 0.000 0.000 0.284 191 V C 0.329 176.568 176.094 0.241 0.000 1.047 191 V CA 0.190 62.626 62.300 0.226 0.000 0.952 191 V CB 1.836 33.859 31.823 0.333 0.000 0.988 191 V HN 0.962 nan 8.190 nan 0.000 0.469 192 T N 2.906 117.576 114.554 0.193 0.000 2.889 192 T HA 0.630 4.980 4.350 0.000 0.000 0.315 192 T C -0.853 173.830 174.700 -0.028 0.000 1.291 192 T CA -0.143 62.027 62.100 0.117 0.000 1.028 192 T CB 1.809 70.733 68.868 0.092 0.000 1.235 192 T HN 0.949 nan 8.240 nan 0.000 0.491 193 S N 2.732 118.394 115.700 -0.063 0.000 2.570 193 S HA 0.738 5.208 4.470 0.000 0.000 0.286 193 S C -1.348 173.227 174.600 -0.041 0.000 1.099 193 S CA -0.768 57.310 58.200 -0.203 0.000 0.913 193 S CB 1.849 64.767 63.200 -0.470 0.000 1.085 193 S HN 0.884 nan 8.310 nan 0.000 0.480 194 H N 0.865 119.848 119.070 -0.144 0.000 2.865 194 H HA 0.493 5.050 4.556 0.000 0.000 0.362 194 H C -1.681 173.593 175.328 -0.091 0.000 1.114 194 H CA -0.262 55.735 56.048 -0.085 0.000 1.208 194 H CB 2.276 31.995 29.762 -0.071 0.000 1.727 194 H HN 0.747 nan 8.280 nan 0.000 0.534 195 Q N 3.128 122.865 119.800 -0.105 0.000 2.425 195 Q HA 0.553 4.893 4.340 0.000 0.000 0.254 195 Q C -1.311 174.755 176.000 0.110 0.000 1.032 195 Q CA -0.670 55.136 55.803 0.004 0.000 0.798 195 Q CB 0.911 29.608 28.738 -0.067 0.000 1.210 195 Q HN 0.678 nan 8.270 nan 0.000 0.491 196 A N 5.891 128.813 122.820 0.171 0.000 2.450 196 A HA 0.462 4.782 4.320 0.000 0.000 0.255 196 A C -2.058 175.560 177.584 0.057 0.000 1.096 196 A CA -1.270 50.845 52.037 0.130 0.000 0.778 196 A CB -0.210 18.825 19.000 0.058 0.000 1.031 196 A HN 0.734 nan 8.150 nan 0.000 0.494 197 P HA 0.092 nan 4.420 nan 0.000 0.252 197 P C 0.881 178.190 177.300 0.015 0.000 1.183 197 P CA 1.602 64.716 63.100 0.023 0.000 0.973 197 P CB 0.045 31.758 31.700 0.022 0.000 0.990 198 G N 2.966 111.772 108.800 0.009 0.000 2.352 198 G HA2 -0.152 3.809 3.960 0.000 0.000 0.204 198 G HA3 -0.152 3.809 3.960 0.000 0.000 0.204 198 G C 0.016 174.917 174.900 0.002 0.000 1.004 198 G CA -0.390 44.713 45.100 0.005 0.000 0.648 198 G HN 0.509 nan 8.290 nan 0.000 0.491 199 E N 0.770 120.972 120.200 0.003 0.000 2.302 199 E HA 0.597 4.947 4.350 0.000 0.000 0.255 199 E C 0.101 176.695 176.600 -0.010 0.000 1.099 199 E CA -0.803 55.594 56.400 -0.004 0.000 0.929 199 E CB 0.903 30.600 29.700 -0.005 0.000 1.203 199 E HN 0.313 nan 8.360 nan 0.000 0.459 200 K N 0.815 121.202 120.400 -0.022 0.000 2.120 200 K HA 0.153 4.473 4.320 0.000 0.000 0.245 200 K C 0.060 176.626 176.600 -0.056 0.000 1.024 200 K CA -0.417 55.848 56.287 -0.036 0.000 0.906 200 K CB 0.447 32.919 32.500 -0.047 0.000 1.051 200 K HN 0.228 nan 8.250 nan 0.000 0.491 201 K N 1.605 121.953 120.400 -0.086 0.000 2.218 201 K HA 0.092 4.412 4.320 0.000 0.000 0.276 201 K C -0.868 175.594 176.600 -0.228 0.000 1.022 201 K CA -0.066 56.141 56.287 -0.133 0.000 0.946 201 K CB 0.610 33.027 32.500 -0.140 0.000 1.000 201 K HN 0.362 nan 8.250 nan 0.000 0.468 202 K N 4.054 124.311 120.400 -0.238 0.000 2.324 202 K HA 0.398 4.718 4.320 0.000 0.000 0.253 202 K C -0.919 175.430 176.600 -0.418 0.000 0.932 202 K CA -0.685 55.425 56.287 -0.296 0.000 0.799 202 K CB 1.664 34.073 32.500 -0.151 0.000 1.154 202 K HN 0.422 nan 8.250 nan 0.000 0.425 203 L N 2.750 123.617 121.223 -0.592 0.000 2.296 203 L HA 0.452 4.792 4.340 0.000 0.000 0.286 203 L C -0.263 176.565 176.870 -0.069 0.000 1.023 203 L CA -0.662 53.785 54.840 -0.657 0.000 0.812 203 L CB 1.272 42.464 42.059 -1.446 0.000 1.223 203 L HN 0.485 nan 8.230 nan 0.000 0.421 204 K N 3.253 123.786 120.400 0.222 0.000 2.450 204 K HA 0.365 4.686 4.320 0.000 0.000 0.257 204 K C -1.385 175.465 176.600 0.418 0.000 0.953 204 K CA -0.475 56.047 56.287 0.392 0.000 0.844 204 K CB 1.807 34.407 32.500 0.166 0.000 1.103 204 K HN 0.668 nan 8.250 nan 0.000 0.429 205 c N 5.903 124.694 118.600 0.318 0.000 2.307 205 c HA 0.581 5.151 4.570 0.000 0.000 0.340 205 c C -0.818 173.347 174.090 0.123 0.000 1.275 205 c CA -0.787 55.512 56.329 -0.049 0.000 1.811 205 c CB -0.249 41.873 42.510 -0.646 0.000 2.372 205 c HN 0.785 nan 8.230 nan 0.000 0.531 206 L N 6.826 128.147 121.223 0.165 0.000 2.372 206 L HA 0.723 5.063 4.340 0.000 0.000 0.273 206 L C -0.027 177.068 176.870 0.375 0.000 0.989 206 L CA -0.141 54.881 54.840 0.304 0.000 0.841 206 L CB 1.096 43.312 42.059 0.262 0.000 1.225 206 L HN 0.824 nan 8.230 nan 0.000 0.414 207 A N 5.148 128.196 122.820 0.379 0.000 2.274 207 A HA 0.695 5.015 4.320 0.000 0.000 0.309 207 A C -1.229 176.745 177.584 0.650 0.000 1.226 207 A CA -0.249 52.005 52.037 0.362 0.000 0.853 207 A CB 0.066 19.172 19.000 0.176 0.000 1.146 207 A HN 0.806 nan 8.150 nan 0.000 0.518 208 Y N -1.136 119.397 120.300 0.387 0.000 2.669 208 Y HA 0.639 5.189 4.550 0.000 0.000 0.335 208 Y C 0.011 176.022 175.900 0.185 0.000 1.116 208 Y CA -1.423 56.833 58.100 0.259 0.000 1.081 208 Y CB 0.791 39.345 38.460 0.156 0.000 1.297 208 Y HN 0.606 nan 8.280 nan 0.000 0.484 209 D N -0.276 120.218 120.400 0.157 0.000 3.059 209 D HA -0.233 4.407 4.640 0.000 0.000 0.220 209 D C -0.563 175.766 176.300 0.049 0.000 1.169 209 D CA 1.567 55.606 54.000 0.065 0.000 0.902 209 D CB -1.428 39.411 40.800 0.065 0.000 1.116 209 D HN 0.551 nan 8.370 nan 0.000 0.417 210 F N -0.458 119.545 119.950 0.089 0.000 2.403 210 F HA 0.698 5.225 4.527 0.000 0.000 0.326 210 F C -0.425 175.552 175.800 0.295 0.000 1.081 210 F CA -1.293 56.726 58.000 0.032 0.000 1.041 210 F CB 1.038 39.928 39.000 -0.183 0.000 1.234 210 F HN -0.098 nan 8.300 nan 0.000 0.503 211 Y N 2.013 122.561 120.300 0.413 0.000 2.521 211 Y HA 0.506 5.056 4.550 0.000 0.000 0.332 211 Y C -3.003 173.186 175.900 0.481 0.000 1.121 211 Y CA -2.400 55.974 58.100 0.456 0.000 1.037 211 Y CB 2.290 40.906 38.460 0.260 0.000 1.330 211 Y HN 0.449 nan 8.280 nan 0.000 0.452 212 P HA 0.221 nan 4.420 nan 0.000 0.288 212 P C 0.339 177.538 177.300 -0.168 0.000 1.291 212 P CA 0.815 63.477 63.100 -0.730 0.000 0.766 212 P CB 0.757 32.096 31.700 -0.602 0.000 1.242 213 G N -0.616 107.837 108.800 -0.578 0.000 2.404 213 G HA2 -0.151 3.810 3.960 0.000 0.000 0.215 213 G HA3 -0.151 3.810 3.960 0.000 0.000 0.215 213 G C 0.453 175.148 174.900 -0.342 0.000 1.174 213 G CA 0.525 45.061 45.100 -0.940 0.000 0.780 213 G HN 0.422 nan 8.290 nan 0.000 0.537 214 K N 0.498 120.703 120.400 -0.325 0.000 2.513 214 K HA 0.169 4.489 4.320 0.000 0.000 0.275 214 K C -0.537 175.884 176.600 -0.299 0.000 1.025 214 K CA 0.454 56.580 56.287 -0.269 0.000 1.125 214 K CB -0.306 32.036 32.500 -0.264 0.000 0.843 214 K HN 0.279 nan 8.250 nan 0.000 0.486 215 I N 2.025 122.453 120.570 -0.236 0.000 2.793 215 I HA 0.194 4.364 4.170 0.000 0.000 0.295 215 I C -2.039 173.978 176.117 -0.167 0.000 1.610 215 I CA -0.712 60.436 61.300 -0.254 0.000 0.986 215 I CB 1.839 39.606 38.000 -0.388 0.000 1.402 215 I HN 0.749 nan 8.210 nan 0.000 0.500 216 D N 5.469 125.791 120.400 -0.129 0.000 2.375 216 D HA 0.642 5.282 4.640 0.000 0.000 0.247 216 D C -1.640 174.654 176.300 -0.010 0.000 1.061 216 D CA -0.127 53.846 54.000 -0.044 0.000 0.834 216 D CB 2.365 43.164 40.800 -0.002 0.000 1.247 216 D HN 0.249 nan 8.370 nan 0.000 0.489 217 V N 5.650 125.584 119.914 0.032 0.000 2.577 217 V HA 0.340 4.460 4.120 0.000 0.000 0.294 217 V C -0.686 175.441 176.094 0.055 0.000 1.052 217 V CA -0.792 61.502 62.300 -0.009 0.000 0.891 217 V CB 1.742 33.529 31.823 -0.060 0.000 1.017 217 V HN 0.717 nan 8.190 nan 0.000 0.436 218 H N 1.356 120.376 119.070 -0.082 0.000 3.012 218 H HA 0.496 5.052 4.556 0.000 0.000 0.367 218 H C -1.819 173.477 175.328 -0.053 0.000 1.211 218 H CA -1.097 54.923 56.048 -0.048 0.000 1.139 218 H CB 1.211 30.952 29.762 -0.034 0.000 1.838 218 H HN 0.523 nan 8.280 nan 0.000 0.550 219 W N 1.479 122.801 121.300 0.037 0.000 2.283 219 W HA 0.446 5.106 4.660 0.000 0.000 0.341 219 W C 0.088 176.605 176.519 -0.004 0.000 1.206 219 W CA -0.208 57.157 57.345 0.034 0.000 1.294 219 W CB 1.716 31.256 29.460 0.132 0.000 1.154 219 W HN 0.756 nan 8.180 nan 0.000 0.613 220 T N 0.332 115.088 114.554 0.338 0.000 2.949 220 T HA 0.347 4.697 4.350 0.000 0.000 0.300 220 T C -0.867 173.869 174.700 0.061 0.000 0.988 220 T CA -1.087 61.083 62.100 0.116 0.000 0.993 220 T CB 1.405 70.249 68.868 -0.039 0.000 0.984 220 T HN 0.431 nan 8.240 nan 0.000 0.442 221 R N 3.395 123.828 120.500 -0.111 0.000 2.280 221 R HA 0.542 4.882 4.340 0.000 0.000 0.326 221 R C 0.443 176.597 176.300 -0.244 0.000 1.080 221 R CA 0.438 56.259 56.100 -0.465 0.000 1.002 221 R CB -0.224 29.745 30.300 -0.552 0.000 1.136 221 R HN 1.422 nan 8.270 nan 0.000 0.509 222 A N 2.747 125.463 122.820 -0.174 0.000 3.091 222 A HA -0.143 4.177 4.320 0.000 0.000 0.271 222 A C 1.043 178.615 177.584 -0.020 0.000 1.400 222 A CA 1.104 53.096 52.037 -0.075 0.000 0.757 222 A CB -1.996 16.955 19.000 -0.081 0.000 1.032 222 A HN 1.491 nan 8.150 nan 0.000 0.519 223 G N -1.785 107.026 108.800 0.018 0.000 2.196 223 G HA2 -0.251 3.710 3.960 0.000 0.000 0.268 223 G HA3 -0.251 3.710 3.960 0.000 0.000 0.268 223 G C -0.126 174.787 174.900 0.021 0.000 0.975 223 G CA 0.932 46.062 45.100 0.049 0.000 0.648 223 G HN 1.269 nan 8.290 nan 0.000 0.538 224 E N 0.060 120.257 120.200 -0.004 0.000 2.174 224 E HA 0.413 4.763 4.350 0.000 0.000 0.282 224 E C 0.286 176.891 176.600 0.009 0.000 0.992 224 E CA -0.736 55.661 56.400 -0.005 0.000 0.803 224 E CB 2.068 31.758 29.700 -0.018 0.000 1.090 224 E HN 0.320 nan 8.360 nan 0.000 0.396 225 V N 5.143 125.064 119.914 0.013 0.000 2.425 225 V HA -0.052 4.068 4.120 0.000 0.000 0.276 225 V C 0.059 176.189 176.094 0.061 0.000 1.017 225 V CA -0.000 62.330 62.300 0.050 0.000 1.062 225 V CB 0.213 32.015 31.823 -0.035 0.000 0.997 225 V HN 0.472 nan 8.190 nan 0.000 0.476 226 Q N 4.236 124.108 119.800 0.120 0.000 2.382 226 Q HA 0.295 4.635 4.340 0.000 0.000 0.229 226 Q C -0.137 175.932 176.000 0.116 0.000 1.006 226 Q CA -0.280 55.592 55.803 0.115 0.000 0.916 226 Q CB 0.942 29.777 28.738 0.161 0.000 1.235 226 Q HN 0.869 nan 8.270 nan 0.000 0.512 227 E N 2.614 122.866 120.200 0.087 0.000 2.146 227 E HA 0.264 4.615 4.350 0.000 0.000 0.282 227 E C -2.307 174.351 176.600 0.096 0.000 0.989 227 E CA -2.100 54.344 56.400 0.073 0.000 0.799 227 E CB 0.614 30.340 29.700 0.043 0.000 1.088 227 E HN 0.204 nan 8.360 nan 0.000 0.397 228 P HA 0.025 nan 4.420 nan 0.000 0.268 228 P C -0.080 177.274 177.300 0.090 0.000 1.205 228 P CA 0.120 63.304 63.100 0.140 0.000 0.771 228 P CB 1.244 33.033 31.700 0.149 0.000 0.858 229 E N 1.684 121.935 120.200 0.084 0.000 2.230 229 E HA 0.010 4.360 4.350 0.000 0.000 0.192 229 E C -0.204 176.437 176.600 0.067 0.000 0.987 229 E CA 0.219 56.651 56.400 0.054 0.000 0.841 229 E CB 0.136 29.852 29.700 0.026 0.000 0.783 229 E HN 0.286 nan 8.360 nan 0.000 0.481 230 L N 0.396 121.682 121.223 0.104 0.000 2.611 230 L HA 0.409 4.749 4.340 0.000 0.000 0.260 230 L C -1.397 175.565 176.870 0.154 0.000 0.924 230 L CA -0.475 54.438 54.840 0.121 0.000 0.901 230 L CB 1.845 43.988 42.059 0.140 0.000 1.369 230 L HN -0.075 nan 8.230 nan 0.000 0.415 231 R N 2.369 122.916 120.500 0.078 0.000 2.919 231 R HA 0.980 5.320 4.340 0.000 0.000 0.260 231 R C -0.987 175.174 176.300 -0.232 0.000 1.067 231 R CA -0.397 55.676 56.100 -0.046 0.000 1.003 231 R CB 2.273 32.534 30.300 -0.065 0.000 1.192 231 R HN 0.940 nan 8.270 nan 0.000 0.488 232 G N 1.212 109.559 108.800 -0.755 0.000 2.442 232 G HA2 0.345 4.305 3.960 0.000 0.000 0.296 232 G HA3 0.345 4.305 3.960 0.000 0.000 0.296 232 G C -2.176 171.615 174.900 -1.847 0.000 1.564 232 G CA -0.568 43.839 45.100 -1.155 0.000 0.828 232 G HN 0.705 nan 8.290 nan 0.000 0.571 233 D N -1.828 117.881 120.400 -1.153 0.000 2.643 233 D HA 0.798 5.438 4.640 0.000 0.000 0.283 233 D C -1.074 175.104 176.300 -0.203 0.000 1.242 233 D CA -0.762 52.827 54.000 -0.685 0.000 0.863 233 D CB 2.093 42.748 40.800 -0.242 0.000 1.382 233 D HN 1.261 nan 8.370 nan 0.000 0.444 234 V N -0.915 119.030 119.914 0.052 0.000 3.282 234 V HA 0.713 4.833 4.120 0.000 0.000 0.295 234 V C -2.219 173.842 176.094 -0.055 0.000 1.451 234 V CA -0.846 61.468 62.300 0.023 0.000 1.062 234 V CB 2.027 33.857 31.823 0.012 0.000 1.128 234 V HN 0.842 nan 8.190 nan 0.000 0.456 235 L N 3.415 124.467 121.223 -0.286 0.000 2.409 235 L HA 0.691 5.031 4.340 0.000 0.000 0.272 235 L C -1.274 175.294 176.870 -0.504 0.000 0.980 235 L CA 0.024 54.535 54.840 -0.549 0.000 0.826 235 L CB 1.867 43.617 42.059 -0.515 0.000 1.268 235 L HN 0.760 nan 8.230 nan 0.000 0.407 236 H N 4.103 123.034 119.070 -0.231 0.000 2.623 236 H HA 0.244 4.800 4.556 0.000 0.000 0.299 236 H C 0.318 175.562 175.328 -0.140 0.000 1.052 236 H CA -0.117 55.852 56.048 -0.133 0.000 1.231 236 H CB 1.284 30.988 29.762 -0.097 0.000 1.389 236 H HN 0.762 nan 8.280 nan 0.000 0.469 237 N N 2.922 121.614 118.700 -0.014 0.000 2.142 237 N HA -0.115 4.625 4.740 0.000 0.000 0.186 237 N C 2.201 177.720 175.510 0.015 0.000 1.023 237 N CA 1.348 54.395 53.050 -0.005 0.000 0.852 237 N CB 0.009 38.500 38.487 0.008 0.000 0.998 237 N HN 0.708 nan 8.380 nan 0.000 0.424 238 G N 0.064 108.874 108.800 0.017 0.000 2.422 238 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 238 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 238 G C 1.572 176.454 174.900 -0.030 0.000 1.146 238 G CA 0.637 45.737 45.100 0.000 0.000 0.769 238 G HN 0.345 nan 8.290 nan 0.000 0.547 239 N N 0.647 119.328 118.700 -0.032 0.000 2.251 239 N HA 0.014 4.754 4.740 0.000 0.000 0.181 239 N C 1.754 177.202 175.510 -0.103 0.000 1.019 239 N CA 1.430 54.444 53.050 -0.061 0.000 0.862 239 N CB -0.001 38.459 38.487 -0.045 0.000 0.992 239 N HN 0.385 nan 8.380 nan 0.000 0.429 240 G N 0.664 109.403 108.800 -0.101 0.000 2.142 240 G HA2 -0.221 3.739 3.960 0.000 0.000 0.225 240 G HA3 -0.221 3.739 3.960 0.000 0.000 0.225 240 G C 0.050 174.846 174.900 -0.173 0.000 1.015 240 G CA 0.789 45.780 45.100 -0.181 0.000 0.716 240 G HN 0.653 nan 8.290 nan 0.000 0.508 241 T N -2.430 112.059 114.554 -0.108 0.000 2.932 241 T HA 0.750 5.101 4.350 0.000 0.000 0.289 241 T C -0.545 174.024 174.700 -0.218 0.000 1.039 241 T CA -0.991 61.068 62.100 -0.069 0.000 1.024 241 T CB 2.465 71.322 68.868 -0.017 0.000 1.090 241 T HN 0.319 nan 8.240 nan 0.000 0.496 242 Y N 0.014 120.117 120.300 -0.330 0.000 2.468 242 Y HA 0.583 5.133 4.550 0.000 0.000 0.342 242 Y C 0.568 176.000 175.900 -0.780 0.000 1.021 242 Y CA -0.811 56.959 58.100 -0.551 0.000 1.079 242 Y CB 2.329 40.369 38.460 -0.700 0.000 1.226 242 Y HN 0.622 nan 8.280 nan 0.000 0.460 243 Q N 1.110 120.902 119.800 -0.014 0.000 2.397 243 Q HA 0.663 5.003 4.340 0.000 0.000 0.275 243 Q C -1.432 174.844 176.000 0.459 0.000 1.090 243 Q CA -1.016 54.972 55.803 0.309 0.000 0.809 243 Q CB 2.729 31.745 28.738 0.463 0.000 1.362 243 Q HN 0.580 nan 8.270 nan 0.000 0.431 244 S N 1.418 117.474 115.700 0.594 0.000 2.543 244 S HA 0.740 5.211 4.470 0.000 0.000 0.271 244 S C -2.120 172.694 174.600 0.356 0.000 1.148 244 S CA -0.587 57.774 58.200 0.268 0.000 0.914 244 S CB 0.646 64.003 63.200 0.262 0.000 1.096 244 S HN 0.584 nan 8.310 nan 0.000 0.471 245 W N 2.736 124.121 121.300 0.142 0.000 2.992 245 W HA 0.899 5.560 4.660 0.000 0.000 0.342 245 W C -1.805 174.770 176.519 0.093 0.000 1.176 245 W CA -1.072 56.337 57.345 0.106 0.000 1.118 245 W CB 0.617 30.142 29.460 0.109 0.000 1.457 245 W HN 0.462 nan 8.180 nan 0.000 0.573 246 V N 1.486 121.612 119.914 0.354 0.000 2.932 246 V HA 0.673 4.794 4.120 0.000 0.000 0.307 246 V C -1.060 175.323 176.094 0.481 0.000 1.147 246 V CA -1.043 61.439 62.300 0.303 0.000 0.951 246 V CB 1.621 33.562 31.823 0.196 0.000 1.031 246 V HN 0.605 nan 8.190 nan 0.000 0.426 247 V N 3.442 123.600 119.914 0.407 0.000 2.789 247 V HA 0.823 4.943 4.120 0.000 0.000 0.311 247 V C -0.724 175.455 176.094 0.141 0.000 1.073 247 V CA -0.697 61.788 62.300 0.309 0.000 0.921 247 V CB 2.269 34.204 31.823 0.187 0.000 1.009 247 V HN 0.863 nan 8.190 nan 0.000 0.426 248 V N 0.700 120.545 119.914 -0.114 0.000 2.841 248 V HA 1.011 5.131 4.120 0.000 0.000 0.310 248 V C -0.130 175.793 176.094 -0.285 0.000 1.090 248 V CA -0.927 61.245 62.300 -0.213 0.000 0.930 248 V CB 1.674 33.278 31.823 -0.364 0.000 1.014 248 V HN 1.184 nan 8.190 nan 0.000 0.425 249 A N 2.970 125.686 122.820 -0.173 0.000 2.301 249 A HA 0.811 5.132 4.320 0.000 0.000 0.312 249 A C -0.310 177.167 177.584 -0.179 0.000 1.182 249 A CA -0.543 51.392 52.037 -0.171 0.000 0.826 249 A CB 1.437 20.386 19.000 -0.086 0.000 1.134 249 A HN 1.902 nan 8.150 nan 0.000 0.501 250 V N 4.634 124.406 119.914 -0.237 0.000 2.417 250 V HA 0.513 4.634 4.120 0.000 0.000 0.291 250 V C -2.507 173.553 176.094 -0.057 0.000 1.024 250 V CA -2.346 59.850 62.300 -0.174 0.000 0.861 250 V CB 1.565 33.127 31.823 -0.435 0.000 0.985 250 V HN 0.799 nan 8.190 nan 0.000 0.436 251 P HA 0.073 nan 4.420 nan 0.000 0.263 251 P C -1.981 175.334 177.300 0.026 0.000 1.175 251 P CA -0.649 62.467 63.100 0.027 0.000 0.761 251 P CB 0.122 31.853 31.700 0.052 0.000 0.794 252 P HA -0.194 nan 4.420 nan 0.000 0.221 252 P C 0.617 177.935 177.300 0.031 0.000 1.145 252 P CA 1.545 64.656 63.100 0.018 0.000 0.795 252 P CB 0.312 32.019 31.700 0.011 0.000 0.775 253 Q N 0.019 119.841 119.800 0.036 0.000 2.354 253 Q HA 0.144 4.485 4.340 0.000 0.000 0.372 253 Q C -0.717 175.317 176.000 0.056 0.000 0.923 253 Q CA -0.374 55.453 55.803 0.040 0.000 1.123 253 Q CB 0.063 28.819 28.738 0.029 0.000 1.298 253 Q HN -0.020 nan 8.270 nan 0.000 0.419 254 D N -0.730 119.720 120.400 0.083 0.000 2.256 254 D HA 0.258 4.898 4.640 0.000 0.000 0.246 254 D C 0.008 176.395 176.300 0.145 0.000 1.042 254 D CA -0.210 53.862 54.000 0.120 0.000 0.841 254 D CB 2.195 43.103 40.800 0.180 0.000 1.223 254 D HN 0.124 nan 8.370 nan 0.000 0.470 255 T N 0.846 115.473 114.554 0.121 0.000 2.958 255 T HA 0.296 4.646 4.350 0.000 0.000 0.256 255 T C 0.817 175.585 174.700 0.113 0.000 0.983 255 T CA -0.000 62.165 62.100 0.108 0.000 0.924 255 T CB 0.429 69.331 68.868 0.057 0.000 1.136 255 T HN 0.574 nan 8.240 nan 0.000 0.506 256 A N 3.494 126.365 122.820 0.085 0.000 2.609 256 A HA 0.307 4.628 4.320 0.000 0.000 0.235 256 A C -2.135 175.467 177.584 0.030 0.000 1.092 256 A CA -0.359 51.681 52.037 0.005 0.000 0.780 256 A CB -0.413 18.526 19.000 -0.102 0.000 1.031 256 A HN 0.186 nan 8.150 nan 0.000 0.515 257 P HA 0.386 nan 4.420 nan 0.000 0.292 257 P C -1.582 175.727 177.300 0.014 0.000 1.287 257 P CA 0.068 63.208 63.100 0.066 0.000 0.800 257 P CB 0.551 32.285 31.700 0.056 0.000 0.945 258 Y N 0.690 121.136 120.300 0.245 0.000 2.328 258 Y HA 0.390 4.940 4.550 0.000 0.000 0.337 258 Y C 0.652 176.846 175.900 0.489 0.000 0.966 258 Y CA 0.098 58.395 58.100 0.328 0.000 1.136 258 Y CB 1.847 40.458 38.460 0.252 0.000 1.170 258 Y HN 0.274 nan 8.280 nan 0.000 0.470 259 S N 2.095 118.175 115.700 0.633 0.000 2.536 259 S HA 0.441 4.912 4.470 0.000 0.000 0.287 259 S C -1.262 173.634 174.600 0.493 0.000 1.101 259 S CA -0.713 57.801 58.200 0.523 0.000 0.950 259 S CB 1.614 65.021 63.200 0.345 0.000 1.056 259 S HN 0.761 nan 8.310 nan 0.000 0.481 260 c N 4.090 122.761 118.600 0.118 0.000 2.341 260 c HA 0.584 5.154 4.570 0.000 0.000 0.338 260 c C -0.374 173.677 174.090 -0.065 0.000 1.257 260 c CA -0.370 55.795 56.329 -0.273 0.000 1.883 260 c CB -0.684 41.352 42.510 -0.790 0.000 2.334 260 c HN 0.924 nan 8.230 nan 0.000 0.524 261 H N 3.360 122.142 119.070 -0.479 0.000 2.524 261 H HA 0.625 5.181 4.556 0.000 0.000 0.353 261 H C -0.952 174.174 175.328 -0.337 0.000 1.136 261 H CA -0.770 55.027 56.048 -0.419 0.000 1.193 261 H CB 1.882 31.280 29.762 -0.608 0.000 1.558 261 H HN 0.459 nan 8.280 nan 0.000 0.515 262 V N 3.138 122.991 119.914 -0.100 0.000 2.532 262 V HA 0.049 4.169 4.120 0.000 0.000 0.294 262 V C -0.539 175.520 176.094 -0.058 0.000 1.036 262 V CA -0.736 61.507 62.300 -0.095 0.000 0.876 262 V CB 1.653 33.395 31.823 -0.136 0.000 1.012 262 V HN 0.646 nan 8.190 nan 0.000 0.432 263 Q N 3.772 123.556 119.800 -0.026 0.000 2.256 263 Q HA 0.565 4.906 4.340 0.000 0.000 0.257 263 Q C -1.017 174.962 176.000 -0.036 0.000 0.936 263 Q CA -0.103 55.689 55.803 -0.018 0.000 0.903 263 Q CB 1.077 29.817 28.738 0.002 0.000 1.263 263 Q HN 0.834 nan 8.270 nan 0.000 0.440 264 H N 1.826 120.814 119.070 -0.136 0.000 3.038 264 H HA 0.178 4.734 4.556 0.000 0.000 0.362 264 H C 0.145 175.413 175.328 -0.100 0.000 1.167 264 H CA 0.488 56.437 56.048 -0.165 0.000 1.197 264 H CB 1.873 31.496 29.762 -0.231 0.000 1.840 264 H HN 0.808 nan 8.280 nan 0.000 0.540 265 S N 2.240 117.686 115.700 -0.423 0.000 2.441 265 S HA -0.217 4.253 4.470 0.000 0.000 0.242 265 S C 1.420 176.054 174.600 0.055 0.000 1.018 265 S CA 1.701 59.794 58.200 -0.177 0.000 0.988 265 S CB -0.378 62.665 63.200 -0.262 0.000 0.778 265 S HN 0.542 nan 8.310 nan 0.000 0.498 266 S N 0.248 116.150 115.700 0.337 0.000 2.597 266 S HA 0.462 4.932 4.470 0.000 0.000 0.224 266 S C 0.109 174.777 174.600 0.113 0.000 0.955 266 S CA -0.796 57.536 58.200 0.221 0.000 0.933 266 S CB -0.477 62.862 63.200 0.232 0.000 0.788 266 S HN 0.493 nan 8.310 nan 0.000 0.488 267 L N 1.077 122.354 121.223 0.091 0.000 2.341 267 L HA 0.638 4.978 4.340 0.000 0.000 0.278 267 L C 1.262 178.142 176.870 0.016 0.000 1.005 267 L CA -0.671 54.189 54.840 0.033 0.000 0.818 267 L CB 1.582 43.651 42.059 0.017 0.000 1.259 267 L HN 0.180 nan 8.230 nan 0.000 0.418 268 A N 2.868 125.692 122.820 0.007 0.000 1.972 268 A HA -0.055 4.265 4.320 0.000 0.000 0.219 268 A C 0.447 178.029 177.584 -0.003 0.000 1.169 268 A CA 1.308 53.346 52.037 0.002 0.000 0.635 268 A CB -0.127 18.873 19.000 0.000 0.000 0.810 268 A HN 0.774 nan 8.150 nan 0.000 0.446 269 Q N -1.405 118.390 119.800 -0.008 0.000 2.391 269 Q HA 0.489 4.829 4.340 0.000 0.000 0.279 269 Q C -3.005 172.982 176.000 -0.021 0.000 1.028 269 Q CA -2.114 53.682 55.803 -0.012 0.000 0.836 269 Q CB 1.035 29.764 28.738 -0.015 0.000 1.414 269 Q HN 0.062 nan 8.270 nan 0.000 0.397 270 P HA 0.008 nan 4.420 nan 0.000 0.269 270 P C -0.949 176.308 177.300 -0.072 0.000 1.211 270 P CA -0.205 62.875 63.100 -0.033 0.000 0.781 270 P CB 0.568 32.264 31.700 -0.005 0.000 0.877 271 L N 1.320 122.486 121.223 -0.096 0.000 2.331 271 L HA 0.423 4.763 4.340 0.000 0.000 0.275 271 L C 0.004 176.752 176.870 -0.204 0.000 1.022 271 L CA -0.470 54.296 54.840 -0.124 0.000 0.812 271 L CB 1.773 43.769 42.059 -0.105 0.000 1.257 271 L HN 0.121 nan 8.230 nan 0.000 0.435 272 V N 3.118 122.906 119.914 -0.210 0.000 2.488 272 V HA 0.418 4.538 4.120 0.000 0.000 0.293 272 V C -0.671 175.344 176.094 -0.132 0.000 1.027 272 V CA -0.661 61.466 62.300 -0.288 0.000 0.862 272 V CB 1.885 33.478 31.823 -0.383 0.000 1.008 272 V HN 0.378 nan 8.190 nan 0.000 0.428 273 V N 7.840 127.701 119.914 -0.087 0.000 2.313 273 V HA 0.406 4.526 4.120 0.000 0.000 0.278 273 V C -2.026 174.131 176.094 0.104 0.000 1.017 273 V CA -1.603 60.698 62.300 0.001 0.000 0.823 273 V CB 1.929 33.749 31.823 -0.005 0.000 1.010 273 V HN 0.681 nan 8.190 nan 0.000 0.443 274 P HA 0.112 nan 4.420 nan 0.000 0.278 274 P C -1.017 176.494 177.300 0.352 0.000 1.238 274 P CA -0.513 62.743 63.100 0.260 0.000 0.794 274 P CB 1.188 32.985 31.700 0.161 0.000 0.955 275 W N 3.756 125.232 121.300 0.293 0.000 2.338 275 W HA 0.223 4.883 4.660 0.000 0.000 0.307 275 W C -0.419 176.194 176.519 0.156 0.000 1.167 275 W CA -0.331 57.161 57.345 0.245 0.000 1.208 275 W CB 0.713 30.344 29.460 0.284 0.000 1.228 275 W HN 0.241 nan 8.180 nan 0.000 0.499 276 E N 5.338 125.240 120.200 -0.497 0.000 2.081 276 E HA 0.374 4.724 4.350 0.000 0.000 0.281 276 E C 0.452 176.413 176.600 -1.067 0.000 0.986 276 E CA -0.235 55.819 56.400 -0.576 0.000 0.796 276 E CB 0.927 30.478 29.700 -0.249 0.000 1.085 276 E HN 0.579 nan 8.360 nan 0.000 0.398 277 A N 0.000 122.113 122.820 -1.178 0.000 2.254 277 A HA 0.000 4.320 4.320 0.000 0.000 0.244 277 A CA 0.000 51.384 52.037 -1.088 0.000 0.836 277 A CB 0.000 18.606 19.000 -0.657 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486