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 3cc2_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 Q N 0.529 120.327 119.800 -0.003 0.000 2.369 2 Q HA -0.088 4.252 4.340 0.000 0.000 0.339 2 Q C -2.130 173.868 176.000 -0.003 0.000 1.305 2 Q CA 0.283 56.084 55.803 -0.005 0.000 0.876 2 Q CB -1.049 27.685 28.738 -0.007 0.000 1.016 2 Q HN 0.306 nan 8.270 nan 0.000 0.313 3 P HA 0.069 nan 4.420 nan 0.000 0.267 3 P C -0.138 177.162 177.300 -0.001 0.000 1.200 3 P CA 0.144 63.244 63.100 0.000 0.000 0.772 3 P CB 0.679 32.380 31.700 0.002 0.000 0.855 4 S N 2.015 117.715 115.700 0.000 0.000 2.600 4 S HA 0.427 4.897 4.470 0.000 0.000 0.265 4 S C 0.184 174.786 174.600 0.003 0.000 1.325 4 S CA -0.237 57.963 58.200 0.001 0.000 1.002 4 S CB 0.268 63.469 63.200 0.001 0.000 0.921 4 S HN 0.529 nan 8.310 nan 0.000 0.554 5 R N 1.232 121.734 120.500 0.004 0.000 2.764 5 R HA 0.250 4.590 4.340 0.000 0.000 0.250 5 R C -3.373 172.932 176.300 0.009 0.000 1.122 5 R CA -1.108 54.996 56.100 0.007 0.000 1.022 5 R CB 0.250 30.554 30.300 0.006 0.000 1.266 5 R HN 0.458 nan 8.270 nan 0.000 0.454 6 P HA 0.143 nan 4.420 nan 0.000 0.269 6 P C -0.799 176.514 177.300 0.022 0.000 1.209 6 P CA -0.338 62.774 63.100 0.020 0.000 0.776 6 P CB 0.447 32.163 31.700 0.027 0.000 0.876 7 R N 1.355 121.868 120.500 0.021 0.000 2.827 7 R HA 0.223 4.563 4.340 0.000 0.000 0.269 7 R C -0.190 176.138 176.300 0.047 0.000 1.048 7 R CA -0.023 56.087 56.100 0.016 0.000 1.173 7 R CB -0.156 30.143 30.300 -0.001 0.000 1.070 7 R HN 0.136 nan 8.270 nan 0.000 0.498 8 K N 1.677 122.105 120.400 0.047 0.000 2.292 8 K HA 0.327 4.647 4.320 0.000 0.000 0.290 8 K C 0.336 177.087 176.600 0.250 0.000 1.083 8 K CA 0.784 57.141 56.287 0.118 0.000 0.918 8 K CB 0.187 32.752 32.500 0.107 0.000 1.089 8 K HN 0.925 nan 8.250 nan 0.000 0.473 9 G N 1.525 110.475 108.800 0.250 0.000 2.758 9 G HA2 -0.233 3.727 3.960 0.000 0.000 0.686 9 G HA3 -0.233 3.727 3.960 0.000 0.000 0.686 9 G C -0.424 174.675 174.900 0.331 0.000 1.389 9 G CA -0.412 44.891 45.100 0.337 0.000 0.845 9 G HN 0.528 nan 8.290 nan 0.000 0.572 10 S N -0.920 114.968 115.700 0.313 0.000 2.584 10 S HA 0.531 5.001 4.470 0.000 0.000 0.273 10 S C 1.089 175.927 174.600 0.397 0.000 1.311 10 S CA -0.576 57.819 58.200 0.324 0.000 1.034 10 S CB 1.010 64.459 63.200 0.415 0.000 0.939 10 S HN 0.996 nan 8.310 nan 0.000 0.513 11 L N 4.637 126.012 121.223 0.252 0.000 2.628 11 L HA 0.383 4.723 4.340 0.000 0.000 0.229 11 L C 1.891 178.832 176.870 0.118 0.000 1.137 11 L CA 0.666 55.626 54.840 0.199 0.000 0.909 11 L CB -0.331 41.784 42.059 0.093 0.000 1.137 11 L HN 0.916 nan 8.230 nan 0.000 0.470 12 G N -2.415 106.429 108.800 0.072 0.000 3.088 12 G HA2 -0.027 3.933 3.960 0.000 0.000 0.217 12 G HA3 -0.027 3.933 3.960 0.000 0.000 0.217 12 G C 0.590 175.265 174.900 -0.375 0.000 1.159 12 G CA 0.002 44.995 45.100 -0.178 0.000 0.760 12 G HN 0.269 nan 8.290 nan 0.000 0.550 13 F N 1.021 120.961 119.950 -0.015 0.000 2.791 13 F HA 0.446 4.973 4.527 0.000 0.000 0.308 13 F C 1.244 176.981 175.800 -0.105 0.000 1.138 13 F CA -0.835 57.119 58.000 -0.077 0.000 1.294 13 F CB 1.052 39.977 39.000 -0.125 0.000 0.975 13 F HN 0.091 nan 8.300 nan 0.000 0.512 14 G N 0.328 109.179 108.800 0.085 0.000 2.667 14 G HA2 0.620 4.580 3.960 0.000 0.000 0.310 14 G HA3 0.620 4.580 3.960 0.000 0.000 0.310 14 G C -2.331 172.590 174.900 0.034 0.000 1.259 14 G CA -1.279 43.859 45.100 0.064 0.000 1.019 14 G HN -0.081 nan 8.290 nan 0.000 0.496 15 P HA 0.328 nan 4.420 nan 0.000 0.275 15 P C -0.576 176.738 177.300 0.022 0.000 1.228 15 P CA -0.556 62.584 63.100 0.067 0.000 0.786 15 P CB 1.191 32.933 31.700 0.070 0.000 0.927 16 R N 1.815 122.328 120.500 0.022 0.000 3.641 16 R HA 0.084 4.424 4.340 0.000 0.000 0.189 16 R C 0.788 177.153 176.300 0.109 0.000 1.706 16 R CA 0.188 56.220 56.100 -0.113 0.000 1.311 16 R CB -0.717 29.513 30.300 -0.117 0.000 1.330 16 R HN 0.498 nan 8.270 nan 0.000 0.727 17 K N -0.616 119.870 120.400 0.144 0.000 2.316 17 K HA 0.496 4.816 4.320 0.000 0.000 0.234 17 K C -0.506 176.268 176.600 0.290 0.000 1.054 17 K CA -1.045 55.363 56.287 0.201 0.000 0.879 17 K CB 1.372 33.947 32.500 0.125 0.000 1.252 17 K HN -0.019 nan 8.250 nan 0.000 0.471 18 R N 0.876 121.498 120.500 0.203 0.000 2.489 18 R HA 0.050 4.390 4.340 0.000 0.000 0.287 18 R C 0.016 176.450 176.300 0.223 0.000 1.053 18 R CA -0.133 56.113 56.100 0.243 0.000 1.036 18 R CB 1.003 31.410 30.300 0.179 0.000 0.966 18 R HN 0.630 nan 8.270 nan 0.000 0.432 19 S N 1.209 117.029 115.700 0.200 0.000 2.560 19 S HA -0.028 4.442 4.470 0.000 0.000 0.284 19 S C 1.163 175.820 174.600 0.095 0.000 1.327 19 S CA -0.300 57.927 58.200 0.044 0.000 1.055 19 S CB 0.982 64.058 63.200 -0.206 0.000 0.868 19 S HN 0.604 nan 8.310 nan 0.000 0.506 20 T N 3.651 118.236 114.554 0.052 0.000 2.857 20 T HA 0.054 4.404 4.350 0.000 0.000 0.266 20 T C 0.335 175.064 174.700 0.049 0.000 1.048 20 T CA 0.932 63.067 62.100 0.058 0.000 1.139 20 T CB -0.009 68.883 68.868 0.039 0.000 0.874 20 T HN 0.528 nan 8.240 nan 0.000 0.455 21 S N 0.371 116.073 115.700 0.004 0.000 2.502 21 S HA 0.303 4.773 4.470 0.000 0.000 0.304 21 S C 0.647 175.208 174.600 -0.066 0.000 1.097 21 S CA -0.735 57.460 58.200 -0.007 0.000 1.045 21 S CB 2.542 65.731 63.200 -0.019 0.000 1.019 21 S HN 0.358 nan 8.310 nan 0.000 0.481 22 E N 2.082 122.269 120.200 -0.023 0.000 2.274 22 E HA -0.044 4.306 4.350 0.000 0.000 0.194 22 E C -0.152 176.385 176.600 -0.105 0.000 0.996 22 E CA 0.691 57.044 56.400 -0.078 0.000 0.840 22 E CB 0.273 30.016 29.700 0.071 0.000 0.772 22 E HN 0.509 nan 8.360 nan 0.000 0.491 23 T N 3.480 117.992 114.554 -0.070 0.000 2.729 23 T HA 0.234 4.584 4.350 0.000 0.000 0.296 23 T C -2.478 172.139 174.700 -0.139 0.000 0.928 23 T CA -1.479 60.566 62.100 -0.092 0.000 1.045 23 T CB 1.409 70.254 68.868 -0.039 0.000 0.902 23 T HN 0.048 nan 8.240 nan 0.000 0.500 24 P HA 0.166 nan 4.420 nan 0.000 0.268 24 P C -0.414 176.709 177.300 -0.295 0.000 1.208 24 P CA -0.361 62.562 63.100 -0.296 0.000 0.777 24 P CB 0.514 31.956 31.700 -0.429 0.000 0.875 25 R N 2.487 122.815 120.500 -0.286 0.000 2.468 25 R HA 0.346 4.686 4.340 0.000 0.000 0.302 25 R C -0.571 175.590 176.300 -0.232 0.000 1.041 25 R CA -0.599 55.387 56.100 -0.190 0.000 0.899 25 R CB -0.025 30.234 30.300 -0.067 0.000 1.167 25 R HN 0.459 nan 8.270 nan 0.000 0.483 26 F N 2.059 121.882 119.950 -0.213 0.000 2.578 26 F HA -0.045 4.482 4.527 0.000 0.000 0.376 26 F C 1.860 177.411 175.800 -0.415 0.000 1.085 26 F CA 0.310 58.060 58.000 -0.417 0.000 1.260 26 F CB 0.638 39.131 39.000 -0.845 0.000 1.095 26 F HN 0.551 nan 8.300 nan 0.000 0.573 27 N N 0.174 118.796 118.700 -0.131 0.000 2.230 27 N HA 0.133 4.873 4.740 0.000 0.000 0.202 27 N C -0.424 174.968 175.510 -0.197 0.000 1.119 27 N CA -0.197 52.773 53.050 -0.132 0.000 0.851 27 N CB 0.679 39.123 38.487 -0.072 0.000 0.990 27 N HN 0.348 nan 8.380 nan 0.000 0.497 28 S N -0.770 114.700 115.700 -0.384 0.000 2.537 28 S HA 0.522 4.992 4.470 0.000 0.000 0.270 28 S C -2.152 172.081 174.600 -0.612 0.000 1.142 28 S CA -0.824 57.172 58.200 -0.340 0.000 0.870 28 S CB 0.617 63.716 63.200 -0.169 0.000 1.112 28 S HN 0.359 nan 8.310 nan 0.000 0.466 29 W N 2.046 123.311 121.300 -0.058 0.000 2.882 29 W HA 0.563 5.223 4.660 0.000 0.000 0.345 29 W C -2.432 174.039 176.519 -0.080 0.000 1.125 29 W CA -1.859 55.429 57.345 -0.094 0.000 1.167 29 W CB 0.588 30.004 29.460 -0.074 0.000 1.431 29 W HN 0.483 nan 8.180 nan 0.000 0.543 30 P HA 0.089 nan 4.420 nan 0.000 0.271 30 P C -0.283 177.062 177.300 0.074 0.000 1.233 30 P CA -0.248 62.908 63.100 0.093 0.000 0.789 30 P CB 0.514 32.257 31.700 0.072 0.000 0.951 31 S N -0.313 115.408 115.700 0.036 0.000 2.601 31 S HA 0.222 4.692 4.470 0.000 0.000 0.271 31 S C -0.254 174.346 174.600 -0.001 0.000 1.305 31 S CA -0.786 57.425 58.200 0.018 0.000 1.022 31 S CB 0.327 63.533 63.200 0.010 0.000 0.940 31 S HN 0.277 nan 8.310 nan 0.000 0.525 32 D N 2.166 122.559 120.400 -0.011 0.000 2.336 32 D HA 0.286 4.926 4.640 0.000 0.000 0.249 32 D C -0.115 176.168 176.300 -0.028 0.000 1.213 32 D CA 0.022 54.005 54.000 -0.029 0.000 0.870 32 D CB 0.961 41.741 40.800 -0.033 0.000 1.076 32 D HN 0.533 nan 8.370 nan 0.000 0.483 33 D N 1.109 121.487 120.400 -0.036 0.000 3.028 33 D HA 0.107 4.747 4.640 0.000 0.000 0.205 33 D C 1.357 177.629 176.300 -0.046 0.000 1.489 33 D CA -0.041 53.938 54.000 -0.034 0.000 1.452 33 D CB -0.347 40.437 40.800 -0.027 0.000 1.052 33 D HN 0.375 nan 8.370 nan 0.000 0.221 34 G N 0.755 109.522 108.800 -0.054 0.000 2.393 34 G HA2 0.081 4.041 3.960 0.000 0.000 0.268 34 G HA3 0.081 4.041 3.960 0.000 0.000 0.268 34 G C 0.086 174.933 174.900 -0.090 0.000 1.472 34 G CA -0.161 44.899 45.100 -0.067 0.000 1.059 34 G HN 0.144 nan 8.290 nan 0.000 0.555 35 Q N 0.386 120.119 119.800 -0.111 0.000 2.432 35 Q HA 0.169 4.509 4.340 0.000 0.000 0.264 35 Q C -2.156 173.721 176.000 -0.205 0.000 1.035 35 Q CA -1.083 54.627 55.803 -0.155 0.000 0.908 35 Q CB 0.156 28.793 28.738 -0.169 0.000 1.280 35 Q HN 0.201 nan 8.270 nan 0.000 0.455 36 P HA 0.090 nan 4.420 nan 0.000 0.266 36 P C -0.661 176.394 177.300 -0.409 0.000 1.195 36 P CA 0.293 63.208 63.100 -0.309 0.000 0.768 36 P CB 0.575 32.067 31.700 -0.347 0.000 0.838 37 G N 0.441 109.167 108.800 -0.123 0.000 2.556 37 G HA2 0.358 4.318 3.960 0.000 0.000 0.294 37 G HA3 0.358 4.318 3.960 0.000 0.000 0.294 37 G C -1.376 173.510 174.900 -0.022 0.000 1.516 37 G CA -0.613 44.487 45.100 0.001 0.000 0.824 37 G HN 0.316 nan 8.290 nan 0.000 0.535 38 V N 0.909 120.805 119.914 -0.030 0.000 2.585 38 V HA 0.123 4.243 4.120 0.000 0.000 0.296 38 V C 0.919 176.958 176.094 -0.092 0.000 1.035 38 V CA 0.409 62.652 62.300 -0.095 0.000 1.084 38 V CB 1.249 33.006 31.823 -0.109 0.000 0.953 38 V HN 0.752 nan 8.190 nan 0.000 0.483 39 Q N 3.278 123.007 119.800 -0.117 0.000 2.412 39 Q HA 0.466 4.806 4.340 0.000 0.000 0.298 39 Q C 0.605 176.718 176.000 0.189 0.000 0.938 39 Q CA 0.108 55.891 55.803 -0.034 0.000 0.968 39 Q CB 0.716 29.421 28.738 -0.056 0.000 1.187 39 Q HN 1.013 nan 8.270 nan 0.000 0.421 40 G N 0.080 109.031 108.800 0.251 0.000 2.316 40 G HA2 0.394 4.354 3.960 0.000 0.000 0.296 40 G HA3 0.394 4.354 3.960 0.000 0.000 0.296 40 G C -2.163 173.144 174.900 0.678 0.000 1.399 40 G CA -0.679 44.744 45.100 0.538 0.000 0.833 40 G HN 0.111 nan 8.290 nan 0.000 0.565 41 F N -0.495 119.801 119.950 0.576 0.000 2.817 41 F HA 0.829 5.356 4.527 0.000 0.000 0.317 41 F C -0.643 175.438 175.800 0.468 0.000 1.168 41 F CA 0.179 58.460 58.000 0.468 0.000 0.911 41 F CB 1.594 40.862 39.000 0.447 0.000 1.337 41 F HN 1.350 nan 8.300 nan 0.000 0.464 42 A N 0.719 123.506 122.820 -0.054 0.000 2.566 42 A HA 0.969 5.289 4.320 0.000 0.000 0.292 42 A C -0.980 176.625 177.584 0.035 0.000 1.112 42 A CA -0.202 51.839 52.037 0.008 0.000 0.707 42 A CB 1.588 20.460 19.000 -0.214 0.000 1.302 42 A HN 1.654 nan 8.150 nan 0.000 0.409 43 G N -1.365 107.396 108.800 -0.064 0.000 2.606 43 G HA2 0.572 4.532 3.960 0.000 0.000 0.300 43 G HA3 0.572 4.532 3.960 0.000 0.000 0.300 43 G C -2.177 172.498 174.900 -0.376 0.000 1.360 43 G CA -0.444 44.629 45.100 -0.046 0.000 0.783 43 G HN 0.604 nan 8.290 nan 0.000 0.484 44 Y N 0.460 120.812 120.300 0.086 0.000 2.341 44 Y HA 0.499 5.049 4.550 0.000 0.000 0.338 44 Y C 0.691 176.571 175.900 -0.034 0.000 0.965 44 Y CA -0.726 57.402 58.100 0.047 0.000 1.108 44 Y CB 2.222 40.751 38.460 0.115 0.000 1.180 44 Y HN 0.465 nan 8.280 nan 0.000 0.458 45 K N 1.958 122.368 120.400 0.017 0.000 2.451 45 K HA 0.345 4.665 4.320 0.000 0.000 0.280 45 K C 0.237 176.550 176.600 -0.479 0.000 1.020 45 K CA 0.552 56.738 56.287 -0.169 0.000 1.008 45 K CB 0.675 33.093 32.500 -0.138 0.000 0.917 45 K HN 0.929 nan 8.250 nan 0.000 0.478 46 A N 3.608 125.959 122.820 -0.782 0.000 1.970 46 A HA 0.433 4.753 4.320 0.000 0.000 0.204 46 A C 0.749 177.630 177.584 -1.170 0.000 1.325 46 A CA 0.995 52.072 52.037 -1.599 0.000 0.767 46 A CB 0.171 18.317 19.000 -1.423 0.000 0.949 46 A HN 0.889 nan 8.150 nan 0.000 0.481 47 G N -1.738 106.516 108.800 -0.909 0.000 2.360 47 G HA2 0.441 4.401 3.960 0.000 0.000 0.276 47 G HA3 0.441 4.401 3.960 0.000 0.000 0.276 47 G C -1.316 173.403 174.900 -0.301 0.000 1.256 47 G CA -0.433 44.346 45.100 -0.534 0.000 0.890 47 G HN 0.221 nan 8.290 nan 0.000 0.486 48 M N 0.411 120.023 119.600 0.020 0.000 2.572 48 M HA 0.710 5.190 4.480 0.000 0.000 0.299 48 M C -0.310 176.127 176.300 0.229 0.000 1.205 48 M CA -0.644 54.712 55.300 0.093 0.000 0.876 48 M CB 2.812 35.447 32.600 0.057 0.000 1.728 48 M HN 0.932 nan 8.290 nan 0.000 0.458 49 T N -2.371 112.287 114.554 0.173 0.000 2.665 49 T HA 0.593 4.943 4.350 0.000 0.000 0.303 49 T C -1.309 173.507 174.700 0.193 0.000 1.334 49 T CA -1.044 61.165 62.100 0.182 0.000 1.011 49 T CB 1.522 70.435 68.868 0.074 0.000 1.573 49 T HN 0.790 nan 8.240 nan 0.000 0.492 50 H N -1.261 117.813 119.070 0.007 0.000 2.834 50 H HA 0.886 5.442 4.556 0.000 0.000 0.369 50 H C -1.483 173.831 175.328 -0.024 0.000 1.174 50 H CA -1.304 54.749 56.048 0.008 0.000 1.165 50 H CB 1.447 31.228 29.762 0.031 0.000 1.820 50 H HN 0.649 nan 8.280 nan 0.000 0.558 51 V N 1.442 121.375 119.914 0.031 0.000 2.925 51 V HA 0.407 4.527 4.120 0.000 0.000 0.311 51 V C -1.058 175.079 176.094 0.071 0.000 1.104 51 V CA -0.745 61.530 62.300 -0.041 0.000 0.954 51 V CB 2.125 33.931 31.823 -0.029 0.000 1.022 51 V HN 0.654 nan 8.190 nan 0.000 0.427 52 V N 7.061 127.036 119.914 0.101 0.000 2.432 52 V HA 0.510 4.630 4.120 0.000 0.000 0.275 52 V C -0.227 175.921 176.094 0.090 0.000 1.043 52 V CA -0.339 62.043 62.300 0.136 0.000 0.925 52 V CB 1.107 33.045 31.823 0.191 0.000 0.985 52 V HN 0.656 nan 8.190 nan 0.000 0.466 53 L N 4.920 126.186 121.223 0.072 0.000 2.301 53 L HA 0.627 4.967 4.340 0.000 0.000 0.264 53 L C -0.181 176.716 176.870 0.045 0.000 1.016 53 L CA -0.455 54.416 54.840 0.051 0.000 0.821 53 L CB 2.288 44.372 42.059 0.042 0.000 1.346 53 L HN 0.367 nan 8.230 nan 0.000 0.429 54 V N 2.362 122.297 119.914 0.035 0.000 2.406 54 V HA 0.267 4.387 4.120 0.000 0.000 0.272 54 V C 0.396 176.506 176.094 0.027 0.000 1.043 54 V CA -0.923 61.395 62.300 0.029 0.000 0.915 54 V CB 1.078 32.915 31.823 0.023 0.000 0.988 54 V HN 0.704 nan 8.190 nan 0.000 0.466 55 N N 4.154 122.870 118.700 0.028 0.000 2.332 55 N HA -0.098 4.643 4.740 0.000 0.000 0.274 55 N C 0.736 176.261 175.510 0.024 0.000 1.351 55 N CA 0.513 53.579 53.050 0.028 0.000 0.875 55 N CB 0.660 39.164 38.487 0.027 0.000 1.140 55 N HN 0.712 nan 8.380 nan 0.000 0.489 56 D N 2.436 122.851 120.400 0.025 0.000 2.183 56 D HA -0.077 4.563 4.640 0.000 0.000 0.205 56 D C -0.195 176.121 176.300 0.027 0.000 0.962 56 D CA 0.430 54.443 54.000 0.022 0.000 0.849 56 D CB 0.304 41.114 40.800 0.017 0.000 0.978 56 D HN 0.658 nan 8.370 nan 0.000 0.488 57 E N 1.832 122.053 120.200 0.036 0.000 2.498 57 E HA -0.047 4.303 4.350 0.000 0.000 0.252 57 E C -1.526 175.092 176.600 0.030 0.000 1.025 57 E CA -1.113 55.311 56.400 0.039 0.000 0.938 57 E CB 1.284 31.010 29.700 0.044 0.000 0.947 57 E HN 0.117 nan 8.360 nan 0.000 0.478 58 P HA -0.135 nan 4.420 nan 0.000 0.223 58 P C 0.093 177.405 177.300 0.020 0.000 1.151 58 P CA 0.999 64.112 63.100 0.022 0.000 0.787 58 P CB 0.373 32.086 31.700 0.021 0.000 0.788 59 N N -0.546 118.167 118.700 0.022 0.000 2.280 59 N HA 0.022 4.762 4.740 0.000 0.000 0.192 59 N C 0.470 175.991 175.510 0.019 0.000 1.109 59 N CA 0.221 53.283 53.050 0.019 0.000 0.855 59 N CB 0.329 38.827 38.487 0.019 0.000 0.974 59 N HN 0.086 nan 8.380 nan 0.000 0.482 60 S N 1.283 116.995 115.700 0.021 0.000 2.525 60 S HA 0.337 4.807 4.470 0.000 0.000 0.278 60 S C -1.663 172.948 174.600 0.018 0.000 1.234 60 S CA -1.452 56.760 58.200 0.021 0.000 1.058 60 S CB 1.605 64.820 63.200 0.025 0.000 0.983 60 S HN -0.119 nan 8.310 nan 0.000 0.495 61 P HA 0.045 nan 4.420 nan 0.000 0.222 61 P C 0.603 177.912 177.300 0.015 0.000 1.147 61 P CA 0.845 63.953 63.100 0.014 0.000 0.790 61 P CB 0.129 31.837 31.700 0.013 0.000 0.780 62 R N -0.150 120.360 120.500 0.017 0.000 2.320 62 R HA 0.073 4.413 4.340 0.000 0.000 0.211 62 R C 0.596 176.908 176.300 0.019 0.000 0.931 62 R CA -0.150 55.961 56.100 0.018 0.000 1.071 62 R CB -0.296 30.017 30.300 0.021 0.000 1.025 62 R HN 0.345 nan 8.270 nan 0.000 0.495 63 E N 0.716 120.927 120.200 0.019 0.000 2.694 63 E HA -0.100 4.250 4.350 0.000 0.000 0.250 63 E C 0.702 177.312 176.600 0.017 0.000 0.963 63 E CA 0.961 57.372 56.400 0.019 0.000 0.949 63 E CB 0.147 29.857 29.700 0.017 0.000 0.911 63 E HN 0.436 nan 8.360 nan 0.000 0.500 64 G N 3.749 112.560 108.800 0.018 0.000 2.194 64 G HA2 -0.277 3.683 3.960 0.000 0.000 0.236 64 G HA3 -0.277 3.683 3.960 0.000 0.000 0.236 64 G C 0.276 175.187 174.900 0.018 0.000 0.987 64 G CA 0.244 45.354 45.100 0.016 0.000 0.635 64 G HN 0.515 nan 8.290 nan 0.000 0.520 65 M N 0.950 120.561 119.600 0.020 0.000 2.368 65 M HA 0.406 4.886 4.480 0.000 0.000 0.311 65 M C 0.391 176.707 176.300 0.027 0.000 1.168 65 M CA -0.626 54.686 55.300 0.021 0.000 1.044 65 M CB 0.611 33.223 32.600 0.020 0.000 1.506 65 M HN 0.022 nan 8.290 nan 0.000 0.475 66 E N 2.016 122.233 120.200 0.028 0.000 2.392 66 E HA 0.094 4.444 4.350 0.000 0.000 0.264 66 E C -0.965 175.661 176.600 0.043 0.000 1.024 66 E CA 0.452 56.875 56.400 0.038 0.000 0.903 66 E CB 0.722 30.443 29.700 0.035 0.000 0.963 66 E HN 0.467 nan 8.360 nan 0.000 0.432 67 E N 0.885 121.117 120.200 0.055 0.000 2.311 67 E HA 0.189 4.539 4.350 0.000 0.000 0.281 67 E C -1.439 175.208 176.600 0.078 0.000 0.905 67 E CA -0.341 56.093 56.400 0.058 0.000 0.778 67 E CB 1.481 31.210 29.700 0.048 0.000 1.240 67 E HN 0.206 nan 8.360 nan 0.000 0.410 68 T N 2.452 117.058 114.554 0.086 0.000 2.780 68 T HA 0.383 4.733 4.350 0.000 0.000 0.294 68 T C -0.609 174.150 174.700 0.099 0.000 0.949 68 T CA -0.300 61.872 62.100 0.121 0.000 1.074 68 T CB 0.761 69.706 68.868 0.129 0.000 0.910 68 T HN 0.144 nan 8.240 nan 0.000 0.501 69 V N 6.808 126.791 119.914 0.116 0.000 2.638 69 V HA 0.384 4.504 4.120 0.000 0.000 0.306 69 V C -2.417 173.743 176.094 0.110 0.000 1.052 69 V CA -2.310 60.044 62.300 0.091 0.000 0.885 69 V CB 2.026 33.891 31.823 0.070 0.000 0.999 69 V HN 0.652 nan 8.190 nan 0.000 0.424 70 P HA 0.371 nan 4.420 nan 0.000 0.275 70 P C -1.032 176.311 177.300 0.071 0.000 1.227 70 P CA -0.053 63.098 63.100 0.085 0.000 0.781 70 P CB 0.978 32.709 31.700 0.050 0.000 0.906 71 V N 2.818 122.775 119.914 0.072 0.000 2.888 71 V HA 0.367 4.487 4.120 0.000 0.000 0.309 71 V C -0.363 175.749 176.094 0.030 0.000 1.114 71 V CA -0.380 61.949 62.300 0.049 0.000 0.940 71 V CB 2.701 34.550 31.823 0.045 0.000 1.021 71 V HN 0.424 nan 8.190 nan 0.000 0.426 72 T N 3.649 118.207 114.554 0.008 0.000 2.758 72 T HA 0.475 4.825 4.350 0.000 0.000 0.285 72 T C -0.308 174.358 174.700 -0.058 0.000 0.981 72 T CA -0.311 61.765 62.100 -0.040 0.000 0.965 72 T CB 1.339 70.181 68.868 -0.044 0.000 0.927 72 T HN 0.366 nan 8.240 nan 0.000 0.448 73 V N 5.671 125.492 119.914 -0.156 0.000 2.455 73 V HA 0.381 4.501 4.120 0.000 0.000 0.273 73 V C 0.142 176.115 176.094 -0.202 0.000 1.045 73 V CA -0.366 61.829 62.300 -0.175 0.000 0.976 73 V CB 0.351 31.979 31.823 -0.324 0.000 0.993 73 V HN 0.774 nan 8.190 nan 0.000 0.475 74 I N 4.198 124.756 120.570 -0.021 0.000 2.418 74 I HA 0.352 4.522 4.170 0.000 0.000 0.287 74 I C 0.214 176.413 176.117 0.136 0.000 1.008 74 I CA -0.500 60.823 61.300 0.037 0.000 1.104 74 I CB 1.925 40.035 38.000 0.183 0.000 1.264 74 I HN 0.594 nan 8.210 nan 0.000 0.438 75 E N 4.878 125.162 120.200 0.141 0.000 2.265 75 E HA 0.126 4.476 4.350 0.000 0.000 0.272 75 E C -0.178 176.581 176.600 0.264 0.000 1.067 75 E CA 0.026 56.565 56.400 0.232 0.000 0.900 75 E CB 0.684 30.549 29.700 0.275 0.000 1.017 75 E HN 0.544 nan 8.360 nan 0.000 0.431 76 T N 1.033 115.732 114.554 0.243 0.000 3.390 76 T HA 0.329 4.679 4.350 0.000 0.000 0.315 76 T C -2.544 172.332 174.700 0.293 0.000 1.799 76 T CA -2.080 60.196 62.100 0.293 0.000 1.553 76 T CB 0.381 69.379 68.868 0.217 0.000 1.002 76 T HN 0.103 nan 8.240 nan 0.000 0.715 77 P HA 0.307 nan 4.420 nan 0.000 0.274 77 P C -2.572 174.873 177.300 0.242 0.000 1.260 77 P CA -1.337 61.878 63.100 0.191 0.000 0.793 77 P CB -0.382 31.409 31.700 0.152 0.000 1.048 78 P HA 0.155 nan 4.420 nan 0.000 0.268 78 P C -0.285 176.990 177.300 -0.042 0.000 1.205 78 P CA 0.698 63.878 63.100 0.134 0.000 0.771 78 P CB 0.312 32.037 31.700 0.043 0.000 0.858 79 M N 2.286 121.731 119.600 -0.258 0.000 2.872 79 M HA 0.517 4.997 4.480 0.000 0.000 0.290 79 M C 0.314 176.362 176.300 -0.420 0.000 1.180 79 M CA -0.687 54.319 55.300 -0.489 0.000 0.839 79 M CB 1.517 33.663 32.600 -0.756 0.000 1.667 79 M HN 0.102 nan 8.290 nan 0.000 0.512 80 R N 0.254 120.554 120.500 -0.334 0.000 2.502 80 R HA 0.516 4.856 4.340 0.000 0.000 0.298 80 R C -1.361 174.969 176.300 0.049 0.000 1.018 80 R CA -0.592 55.451 56.100 -0.095 0.000 0.899 80 R CB 1.723 31.912 30.300 -0.184 0.000 1.181 80 R HN 0.784 nan 8.270 nan 0.000 0.444 81 A N 3.179 126.098 122.820 0.165 0.000 2.539 81 A HA 0.222 4.542 4.320 0.000 0.000 0.306 81 A C 0.991 178.548 177.584 -0.046 0.000 1.392 81 A CA -0.387 51.649 52.037 -0.001 0.000 1.060 81 A CB 0.148 19.047 19.000 -0.168 0.000 1.134 81 A HN 0.553 nan 8.150 nan 0.000 0.542 82 V N 1.272 121.160 119.914 -0.044 0.000 3.623 82 V HA 0.353 4.473 4.120 0.000 0.000 0.271 82 V C 1.054 176.883 176.094 -0.440 0.000 1.248 82 V CA 1.407 63.668 62.300 -0.066 0.000 1.156 82 V CB -1.469 30.484 31.823 0.216 0.000 0.870 82 V HN 1.093 nan 8.190 nan 0.000 0.453 83 A N 0.045 122.548 122.820 -0.529 0.000 2.597 83 A HA 0.645 4.965 4.320 0.000 0.000 0.292 83 A C -1.802 175.538 177.584 -0.406 0.000 1.057 83 A CA -0.357 51.246 52.037 -0.723 0.000 0.674 83 A CB 1.485 19.474 19.000 -1.684 0.000 1.278 83 A HN -0.006 nan 8.150 nan 0.000 0.416 84 L N 1.850 122.894 121.223 -0.298 0.000 2.316 84 L HA 0.621 4.961 4.340 0.000 0.000 0.280 84 L C -0.075 176.720 176.870 -0.125 0.000 1.006 84 L CA -0.316 54.421 54.840 -0.171 0.000 0.836 84 L CB 0.936 42.925 42.059 -0.117 0.000 1.221 84 L HN 0.963 nan 8.230 nan 0.000 0.418 85 R N 4.221 124.657 120.500 -0.106 0.000 2.368 85 R HA 0.750 5.090 4.340 0.000 0.000 0.302 85 R C -0.929 175.318 176.300 -0.090 0.000 1.002 85 R CA -0.282 55.757 56.100 -0.101 0.000 0.929 85 R CB 1.516 31.749 30.300 -0.111 0.000 1.073 85 R HN 0.775 nan 8.270 nan 0.000 0.464 86 A N 4.149 126.890 122.820 -0.133 0.000 2.330 86 A HA 0.500 4.820 4.320 0.000 0.000 0.327 86 A C -1.645 175.830 177.584 -0.182 0.000 1.155 86 A CA -0.560 51.434 52.037 -0.072 0.000 0.803 86 A CB 0.740 19.726 19.000 -0.024 0.000 1.208 86 A HN 0.732 nan 8.150 nan 0.000 0.477 87 Y N 0.510 120.816 120.300 0.010 0.000 2.446 87 Y HA 0.489 5.039 4.550 0.000 0.000 0.338 87 Y C 0.577 176.493 175.900 0.028 0.000 1.055 87 Y CA -0.342 57.773 58.100 0.026 0.000 1.101 87 Y CB 1.879 40.354 38.460 0.025 0.000 1.221 87 Y HN 0.800 nan 8.280 nan 0.000 0.460 88 E N 0.723 121.036 120.200 0.188 0.000 2.238 88 E HA 0.371 4.721 4.350 0.000 0.000 0.267 88 E C -1.669 175.008 176.600 0.129 0.000 0.887 88 E CA -1.110 55.366 56.400 0.127 0.000 0.769 88 E CB 1.536 31.290 29.700 0.088 0.000 1.187 88 E HN 0.352 nan 8.360 nan 0.000 0.416 89 D N 2.711 123.167 120.400 0.094 0.000 2.348 89 D HA 0.176 4.816 4.640 0.000 0.000 0.253 89 D C -0.234 176.101 176.300 0.060 0.000 1.161 89 D CA 0.320 54.364 54.000 0.072 0.000 0.876 89 D CB 1.505 42.334 40.800 0.049 0.000 1.160 89 D HN 0.607 nan 8.370 nan 0.000 0.459 90 T N -1.005 113.584 114.554 0.058 0.000 2.887 90 T HA 0.480 4.830 4.350 0.000 0.000 0.292 90 T C -2.246 172.426 174.700 -0.047 0.000 1.087 90 T CA -1.838 60.285 62.100 0.038 0.000 1.009 90 T CB 1.933 70.874 68.868 0.122 0.000 1.203 90 T HN -0.149 nan 8.240 nan 0.000 0.518 91 P HA 0.087 nan 4.420 nan 0.000 0.228 91 P C -0.187 176.785 177.300 -0.546 0.000 1.151 91 P CA 0.841 63.693 63.100 -0.414 0.000 0.770 91 P CB -0.239 31.096 31.700 -0.607 0.000 0.786 92 Y N -1.614 118.706 120.300 0.033 0.000 2.681 92 Y HA 0.470 5.020 4.550 0.000 0.000 0.267 92 Y C 1.546 177.470 175.900 0.040 0.000 1.166 92 Y CA -0.072 58.049 58.100 0.034 0.000 1.209 92 Y CB 0.151 38.632 38.460 0.035 0.000 1.161 92 Y HN -0.062 nan 8.280 nan 0.000 0.534 93 G N 0.549 109.412 108.800 0.105 0.000 2.512 93 G HA2 -0.183 3.777 3.960 0.000 0.000 0.210 93 G HA3 -0.183 3.777 3.960 0.000 0.000 0.210 93 G C -0.899 174.067 174.900 0.110 0.000 1.295 93 G CA -1.062 44.094 45.100 0.092 0.000 0.934 93 G HN 0.145 nan 8.290 nan 0.000 0.554 94 Q N 0.366 120.230 119.800 0.108 0.000 2.243 94 Q HA 0.616 4.956 4.340 0.000 0.000 0.252 94 Q C 0.274 176.429 176.000 0.258 0.000 0.909 94 Q CA -0.087 55.810 55.803 0.157 0.000 0.922 94 Q CB 1.324 30.101 28.738 0.066 0.000 1.215 94 Q HN 0.482 nan 8.270 nan 0.000 0.427 95 R N 2.564 123.244 120.500 0.301 0.000 2.686 95 R HA 0.440 4.780 4.340 0.000 0.000 0.283 95 R C -2.674 173.715 176.300 0.149 0.000 0.978 95 R CA -2.242 54.007 56.100 0.248 0.000 0.897 95 R CB 1.709 32.099 30.300 0.150 0.000 1.192 95 R HN 0.369 nan 8.270 nan 0.000 0.457 96 P HA 0.028 nan 4.420 nan 0.000 0.271 96 P C 0.014 177.219 177.300 -0.157 0.000 1.220 96 P CA 0.106 62.970 63.100 -0.393 0.000 0.768 96 P CB 0.787 32.296 31.700 -0.319 0.000 0.848 97 L N 2.689 123.821 121.223 -0.153 0.000 2.115 97 L HA 0.137 4.477 4.340 0.000 0.000 0.200 97 L C 0.601 177.455 176.870 -0.028 0.000 1.094 97 L CA 1.506 56.317 54.840 -0.047 0.000 0.769 97 L CB 0.117 42.166 42.059 -0.016 0.000 0.931 97 L HN 0.457 nan 8.230 nan 0.000 0.455 98 T N -2.813 111.722 114.554 -0.031 0.000 2.665 98 T HA 0.468 4.818 4.350 0.000 0.000 0.303 98 T C -1.385 173.340 174.700 0.041 0.000 1.334 98 T CA -0.887 61.231 62.100 0.030 0.000 1.011 98 T CB 2.248 71.156 68.868 0.067 0.000 1.573 98 T HN 0.056 nan 8.240 nan 0.000 0.492 99 E N -0.167 120.118 120.200 0.143 0.000 2.331 99 E HA 0.605 4.955 4.350 0.000 0.000 0.275 99 E C -1.562 175.223 176.600 0.308 0.000 0.895 99 E CA -0.986 55.513 56.400 0.165 0.000 0.753 99 E CB 2.829 32.683 29.700 0.256 0.000 1.216 99 E HN 0.411 nan 8.360 nan 0.000 0.434 100 V N 2.675 122.691 119.914 0.171 0.000 2.328 100 V HA 0.337 4.457 4.120 0.000 0.000 0.278 100 V C -0.850 175.340 176.094 0.160 0.000 1.021 100 V CA -0.681 61.787 62.300 0.279 0.000 0.838 100 V CB -0.057 31.833 31.823 0.111 0.000 0.999 100 V HN 0.593 nan 8.190 nan 0.000 0.447 101 W N 2.832 124.280 121.300 0.246 0.000 2.492 101 W HA 0.700 5.360 4.660 0.000 0.000 0.373 101 W C 0.953 177.572 176.519 0.167 0.000 1.323 101 W CA -0.225 57.202 57.345 0.136 0.000 1.406 101 W CB 1.179 30.624 29.460 -0.025 0.000 1.398 101 W HN 0.612 nan 8.180 nan 0.000 0.671 102 T N -3.158 111.602 114.554 0.344 0.000 2.768 102 T HA 0.387 4.737 4.350 0.000 0.000 0.268 102 T C -0.067 174.528 174.700 -0.175 0.000 0.969 102 T CA -0.499 61.619 62.100 0.031 0.000 1.008 102 T CB 1.399 70.186 68.868 -0.136 0.000 1.371 102 T HN 0.371 nan 8.240 nan 0.000 0.587 103 D N -0.403 119.780 120.400 -0.362 0.000 2.597 103 D HA 0.107 4.747 4.640 0.000 0.000 0.261 103 D C 0.065 175.975 176.300 -0.650 0.000 1.023 103 D CA 0.183 53.963 54.000 -0.367 0.000 0.927 103 D CB 0.221 40.957 40.800 -0.106 0.000 1.168 103 D HN 0.624 nan 8.370 nan 0.000 0.491 104 E N 0.795 120.709 120.200 -0.476 0.000 2.220 104 E HA 0.216 4.566 4.350 0.000 0.000 0.272 104 E C -0.755 175.622 176.600 -0.371 0.000 1.099 104 E CA 0.261 56.486 56.400 -0.292 0.000 0.907 104 E CB 0.309 29.938 29.700 -0.119 0.000 1.022 104 E HN 0.068 nan 8.360 nan 0.000 0.428 105 F N 0.962 120.993 119.950 0.134 0.000 2.546 105 F HA 0.186 4.713 4.527 0.000 0.000 0.320 105 F C 0.737 176.638 175.800 0.169 0.000 1.076 105 F CA -1.144 56.958 58.000 0.171 0.000 0.928 105 F CB 1.318 40.399 39.000 0.134 0.000 1.189 105 F HN 0.436 nan 8.300 nan 0.000 0.465 106 H N 1.395 120.677 119.070 0.354 0.000 2.848 106 H HA -0.009 4.547 4.556 0.000 0.000 0.341 106 H C 1.219 176.647 175.328 0.166 0.000 1.060 106 H CA 0.687 56.879 56.048 0.240 0.000 1.444 106 H CB 1.595 31.540 29.762 0.305 0.000 1.446 106 H HN 0.864 nan 8.280 nan 0.000 0.583 107 S N 2.989 118.415 115.700 -0.455 0.000 2.423 107 S HA -0.211 4.259 4.470 0.000 0.000 0.238 107 S C 0.854 175.360 174.600 -0.156 0.000 1.028 107 S CA 1.798 59.832 58.200 -0.277 0.000 1.000 107 S CB -0.061 62.956 63.200 -0.304 0.000 0.797 107 S HN 0.807 nan 8.310 nan 0.000 0.487 108 E N -0.187 119.952 120.200 -0.102 0.000 2.651 108 E HA 0.323 4.673 4.350 0.000 0.000 0.208 108 E C 0.802 177.459 176.600 0.095 0.000 0.997 108 E CA -0.237 56.200 56.400 0.062 0.000 1.020 108 E CB 0.462 30.228 29.700 0.110 0.000 1.052 108 E HN 0.326 nan 8.360 nan 0.000 0.465 109 L N 2.008 123.271 121.223 0.067 0.000 2.291 109 L HA -0.105 4.235 4.340 0.000 0.000 0.214 109 L C 1.668 178.485 176.870 -0.089 0.000 1.120 109 L CA 1.657 56.453 54.840 -0.074 0.000 0.799 109 L CB -0.040 41.947 42.059 -0.120 0.000 0.925 109 L HN 0.151 nan 8.230 nan 0.000 0.446 110 D N -1.244 119.113 120.400 -0.073 0.000 2.378 110 D HA -0.202 4.438 4.640 0.000 0.000 0.227 110 D C 1.731 177.997 176.300 -0.056 0.000 1.012 110 D CA 0.476 54.424 54.000 -0.086 0.000 0.905 110 D CB -0.312 40.438 40.800 -0.083 0.000 0.895 110 D HN 0.396 nan 8.370 nan 0.000 0.532 111 R N -0.410 120.070 120.500 -0.033 0.000 2.275 111 R HA 0.079 4.419 4.340 0.000 0.000 0.199 111 R C 1.123 177.412 176.300 -0.019 0.000 0.989 111 R CA 0.930 57.019 56.100 -0.017 0.000 1.016 111 R CB 0.320 30.622 30.300 0.003 0.000 0.918 111 R HN 0.193 nan 8.270 nan 0.000 0.473 112 T N -0.587 113.949 114.554 -0.031 0.000 3.075 112 T HA 0.262 4.612 4.350 0.000 0.000 0.251 112 T C 0.461 175.139 174.700 -0.037 0.000 0.979 112 T CA 0.054 62.141 62.100 -0.023 0.000 1.033 112 T CB 0.479 69.341 68.868 -0.010 0.000 1.104 112 T HN -0.081 nan 8.240 nan 0.000 0.473 113 L N 1.208 122.391 121.223 -0.067 0.000 2.304 113 L HA 0.603 4.943 4.340 0.000 0.000 0.268 113 L C -0.827 175.959 176.870 -0.140 0.000 1.010 113 L CA -1.154 53.629 54.840 -0.095 0.000 0.813 113 L CB 0.979 42.975 42.059 -0.105 0.000 1.315 113 L HN -0.084 nan 8.230 nan 0.000 0.445 114 D N 1.469 121.768 120.400 -0.169 0.000 2.500 114 D HA 0.232 4.872 4.640 0.000 0.000 0.219 114 D C -0.301 175.824 176.300 -0.291 0.000 1.137 114 D CA -0.140 53.748 54.000 -0.186 0.000 0.946 114 D CB 1.218 41.925 40.800 -0.155 0.000 1.022 114 D HN 0.065 nan 8.370 nan 0.000 0.518 115 V N 3.613 123.326 119.914 -0.336 0.000 2.720 115 V HA -0.004 4.116 4.120 0.000 0.000 0.307 115 V C -1.721 174.093 176.094 -0.467 0.000 1.071 115 V CA -0.898 61.080 62.300 -0.538 0.000 1.199 115 V CB -0.218 31.243 31.823 -0.603 0.000 0.900 115 V HN 0.333 nan 8.190 nan 0.000 0.494 116 P HA 0.173 nan 4.420 nan 0.000 0.267 116 P C 0.395 177.643 177.300 -0.086 0.000 1.205 116 P CA 0.070 62.976 63.100 -0.323 0.000 0.765 116 P CB 0.637 32.106 31.700 -0.385 0.000 0.828 117 E N 0.685 120.856 120.200 -0.048 0.000 2.330 117 E HA 0.055 4.405 4.350 0.000 0.000 0.200 117 E C -0.267 176.367 176.600 0.056 0.000 0.922 117 E CA 0.406 56.819 56.400 0.021 0.000 0.935 117 E CB 0.428 30.123 29.700 -0.009 0.000 0.917 117 E HN 0.511 nan 8.360 nan 0.000 0.491 118 D N 0.000 120.427 120.400 0.044 0.000 2.686 118 D HA 0.274 4.914 4.640 0.000 0.000 0.249 118 D C -1.328 175.048 176.300 0.126 0.000 1.260 118 D CA -0.263 53.779 54.000 0.070 0.000 0.910 118 D CB 1.739 42.561 40.800 0.036 0.000 1.323 118 D HN 0.017 nan 8.370 nan 0.000 0.561 119 H N 0.398 119.484 119.070 0.027 0.000 3.046 119 H HA 0.273 4.829 4.556 0.000 0.000 0.363 119 H C -1.882 173.480 175.328 0.056 0.000 1.203 119 H CA -0.597 55.474 56.048 0.038 0.000 1.169 119 H CB 1.878 31.681 29.762 0.068 0.000 1.851 119 H HN 0.070 nan 8.280 nan 0.000 0.546 120 D N 4.715 124.804 120.400 -0.518 0.000 2.477 120 D HA 0.250 4.890 4.640 0.000 0.000 0.239 120 D C -1.951 174.008 176.300 -0.567 0.000 1.102 120 D CA -2.208 51.565 54.000 -0.379 0.000 0.901 120 D CB 1.638 42.332 40.800 -0.176 0.000 1.026 120 D HN 0.366 nan 8.370 nan 0.000 0.515 121 P HA -0.091 nan 4.420 nan 0.000 0.215 121 P C 0.876 178.129 177.300 -0.079 0.000 1.153 121 P CA 0.893 63.891 63.100 -0.171 0.000 0.853 121 P CB 0.454 32.152 31.700 -0.003 0.000 0.788 122 D N -0.603 119.754 120.400 -0.071 0.000 2.144 122 D HA -0.116 4.524 4.640 0.000 0.000 0.199 122 D C 1.909 178.190 176.300 -0.032 0.000 0.984 122 D CA 1.416 55.394 54.000 -0.036 0.000 0.834 122 D CB -0.299 40.484 40.800 -0.028 0.000 0.955 122 D HN 0.120 nan 8.370 nan 0.000 0.465 123 A N 1.516 124.303 122.820 -0.055 0.000 1.898 123 A HA 0.003 4.323 4.320 0.000 0.000 0.216 123 A C 2.387 179.966 177.584 -0.009 0.000 1.181 123 A CA 1.838 53.856 52.037 -0.032 0.000 0.620 123 A CB -0.551 18.424 19.000 -0.042 0.000 0.819 123 A HN 0.237 nan 8.150 nan 0.000 0.442 124 A N -0.314 122.500 122.820 -0.010 0.000 1.877 124 A HA -0.179 4.141 4.320 0.000 0.000 0.216 124 A C 2.043 179.651 177.584 0.039 0.000 1.186 124 A CA 1.801 53.866 52.037 0.047 0.000 0.620 124 A CB -0.580 18.494 19.000 0.123 0.000 0.822 124 A HN 0.664 nan 8.150 nan 0.000 0.443 125 E N -0.290 119.925 120.200 0.026 0.000 2.077 125 E HA -0.262 4.088 4.350 0.000 0.000 0.193 125 E C 2.033 178.647 176.600 0.023 0.000 0.989 125 E CA 1.417 57.831 56.400 0.023 0.000 0.800 125 E CB -0.177 29.532 29.700 0.014 0.000 0.746 125 E HN 0.751 nan 8.360 nan 0.000 0.452 126 E N 0.391 120.600 120.200 0.016 0.000 2.058 126 E HA -0.303 4.047 4.350 0.000 0.000 0.194 126 E C 2.208 178.823 176.600 0.025 0.000 0.997 126 E CA 1.493 57.903 56.400 0.017 0.000 0.801 126 E CB -0.113 29.593 29.700 0.009 0.000 0.746 126 E HN 0.303 nan 8.360 nan 0.000 0.450 127 Q N 0.292 120.107 119.800 0.025 0.000 2.135 127 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 127 Q C 2.144 178.167 176.000 0.038 0.000 0.981 127 Q CA 1.781 57.603 55.803 0.030 0.000 0.856 127 Q CB -0.090 28.667 28.738 0.031 0.000 0.902 127 Q HN 0.426 nan 8.270 nan 0.000 0.425 128 I N -0.060 120.534 120.570 0.040 0.000 2.286 128 I HA -0.244 3.926 4.170 0.000 0.000 0.245 128 I C 2.361 178.522 176.117 0.073 0.000 1.104 128 I CA 0.961 62.289 61.300 0.046 0.000 1.397 128 I CB -0.256 37.763 38.000 0.032 0.000 1.072 128 I HN 0.177 nan 8.210 nan 0.000 0.417 129 R N 0.636 121.177 120.500 0.068 0.000 2.092 129 R HA -0.135 4.205 4.340 0.000 0.000 0.231 129 R C 1.677 178.024 176.300 0.079 0.000 1.119 129 R CA 1.294 57.449 56.100 0.091 0.000 0.970 129 R CB -0.434 29.902 30.300 0.061 0.000 0.864 129 R HN 0.363 nan 8.270 nan 0.000 0.440 130 D N 0.898 121.328 120.400 0.051 0.000 2.144 130 D HA -0.062 4.578 4.640 0.000 0.000 0.200 130 D C 1.836 178.162 176.300 0.043 0.000 0.978 130 D CA 1.269 55.289 54.000 0.033 0.000 0.833 130 D CB -0.095 40.719 40.800 0.025 0.000 0.961 130 D HN 0.213 nan 8.370 nan 0.000 0.470 131 A N 0.473 123.332 122.820 0.065 0.000 1.898 131 A HA -0.226 4.095 4.320 0.000 0.000 0.216 131 A C 2.049 179.703 177.584 0.117 0.000 1.181 131 A CA 1.684 53.767 52.037 0.076 0.000 0.620 131 A CB -0.780 18.264 19.000 0.074 0.000 0.819 131 A HN 0.250 nan 8.150 nan 0.000 0.442 132 H N 0.211 119.290 119.070 0.016 0.000 2.387 132 H HA -0.046 4.510 4.556 0.000 0.000 0.299 132 H C 1.837 177.172 175.328 0.010 0.000 1.090 132 H CA 1.946 58.002 56.048 0.013 0.000 1.332 132 H CB -0.235 29.533 29.762 0.011 0.000 1.386 132 H HN 0.625 nan 8.280 nan 0.000 0.516 133 E N -0.321 119.816 120.200 -0.105 0.000 2.077 133 E HA -0.116 4.234 4.350 0.000 0.000 0.193 133 E C 2.201 178.750 176.600 -0.084 0.000 0.989 133 E CA 0.880 57.184 56.400 -0.160 0.000 0.800 133 E CB -0.128 29.523 29.700 -0.082 0.000 0.746 133 E HN 0.576 nan 8.360 nan 0.000 0.452 134 A N 0.310 123.117 122.820 -0.022 0.000 2.119 134 A HA 0.102 4.422 4.320 0.000 0.000 0.217 134 A C 1.746 179.337 177.584 0.013 0.000 1.153 134 A CA 1.004 53.040 52.037 -0.001 0.000 0.692 134 A CB -0.435 18.575 19.000 0.017 0.000 0.799 134 A HN 0.354 nan 8.150 nan 0.000 0.458 135 G N -0.700 108.120 108.800 0.033 0.000 2.198 135 G HA2 -0.206 3.754 3.960 0.000 0.000 0.257 135 G HA3 -0.206 3.754 3.960 0.000 0.000 0.257 135 G C 0.059 175.001 174.900 0.070 0.000 1.042 135 G CA 0.457 45.596 45.100 0.065 0.000 0.791 135 G HN 0.469 nan 8.290 nan 0.000 0.502 136 D N -0.846 119.601 120.400 0.078 0.000 2.433 136 D HA 0.132 4.772 4.640 0.000 0.000 0.211 136 D C 1.031 177.379 176.300 0.080 0.000 1.114 136 D CA -0.313 53.727 54.000 0.067 0.000 0.837 136 D CB 0.610 41.444 40.800 0.057 0.000 0.984 136 D HN 0.406 nan 8.370 nan 0.000 0.505 137 L N 1.888 123.170 121.223 0.098 0.000 2.369 137 L HA 0.378 4.718 4.340 0.000 0.000 0.279 137 L C 0.859 177.768 176.870 0.064 0.000 1.108 137 L CA 0.055 54.944 54.840 0.081 0.000 0.852 137 L CB 0.725 42.823 42.059 0.066 0.000 1.169 137 L HN -0.089 nan 8.230 nan 0.000 0.452 138 G N 3.748 112.602 108.800 0.090 0.000 2.508 138 G HA2 0.186 4.146 3.960 0.000 0.000 0.278 138 G HA3 0.186 4.146 3.960 0.000 0.000 0.278 138 G C -0.472 174.461 174.900 0.056 0.000 1.389 138 G CA -0.144 45.004 45.100 0.079 0.000 1.050 138 G HN 0.798 nan 8.290 nan 0.000 0.522 139 D N -1.145 119.262 120.400 0.013 0.000 2.335 139 D HA 0.072 4.712 4.640 0.000 0.000 0.236 139 D C -0.176 176.147 176.300 0.038 0.000 1.297 139 D CA 0.207 54.191 54.000 -0.028 0.000 0.906 139 D CB 0.524 41.261 40.800 -0.105 0.000 1.164 139 D HN 0.165 nan 8.370 nan 0.000 0.469 140 L N -0.226 120.981 121.223 -0.026 0.000 2.381 140 L HA 0.515 4.855 4.340 0.000 0.000 0.274 140 L C 0.316 177.144 176.870 -0.070 0.000 0.988 140 L CA -0.798 54.038 54.840 -0.007 0.000 0.824 140 L CB 1.670 43.699 42.059 -0.050 0.000 1.263 140 L HN 0.295 nan 8.230 nan 0.000 0.410 141 R N 3.533 124.026 120.500 -0.010 0.000 2.837 141 R HA 0.770 5.110 4.340 0.000 0.000 0.271 141 R C -1.400 174.850 176.300 -0.084 0.000 0.993 141 R CA -1.014 55.034 56.100 -0.087 0.000 0.931 141 R CB 2.467 32.752 30.300 -0.026 0.000 1.206 141 R HN 0.430 nan 8.270 nan 0.000 0.474 142 L N 2.351 123.500 121.223 -0.123 0.000 2.322 142 L HA 0.449 4.789 4.340 0.000 0.000 0.281 142 L C -0.297 176.516 176.870 -0.094 0.000 1.014 142 L CA -1.129 53.630 54.840 -0.135 0.000 0.815 142 L CB 1.567 43.523 42.059 -0.172 0.000 1.247 142 L HN 0.361 nan 8.230 nan 0.000 0.421 143 I N 2.576 123.061 120.570 -0.142 0.000 2.436 143 I HA 0.164 4.334 4.170 0.000 0.000 0.289 143 I C 0.396 176.477 176.117 -0.060 0.000 1.083 143 I CA 0.498 61.739 61.300 -0.098 0.000 1.372 143 I CB 0.486 38.355 38.000 -0.219 0.000 1.408 143 I HN 0.595 nan 8.210 nan 0.000 0.516 144 T N 6.630 121.204 114.554 0.034 0.000 2.908 144 T HA 0.549 4.899 4.350 0.000 0.000 0.290 144 T C -0.323 174.451 174.700 0.122 0.000 1.034 144 T CA -0.536 61.605 62.100 0.067 0.000 1.010 144 T CB 2.168 71.082 68.868 0.077 0.000 1.068 144 T HN 0.677 nan 8.240 nan 0.000 0.481 145 H N -0.426 118.664 119.070 0.033 0.000 2.980 145 H HA 0.654 5.210 4.556 0.000 0.000 0.367 145 H C -0.792 174.515 175.328 -0.034 0.000 1.206 145 H CA -0.866 55.194 56.048 0.019 0.000 1.126 145 H CB 1.366 31.164 29.762 0.060 0.000 1.838 145 H HN 0.696 nan 8.280 nan 0.000 0.552 146 T N -0.817 113.772 114.554 0.058 0.000 2.862 146 T HA 0.463 4.813 4.350 0.000 0.000 0.276 146 T C 0.100 174.849 174.700 0.082 0.000 0.974 146 T CA -0.793 61.299 62.100 -0.013 0.000 0.966 146 T CB 1.266 70.193 68.868 0.099 0.000 1.072 146 T HN 0.355 nan 8.240 nan 0.000 0.538 147 V N 2.702 122.622 119.914 0.010 0.000 2.260 147 V HA 0.275 4.395 4.120 0.000 0.000 0.263 147 V C -1.880 174.220 176.094 0.010 0.000 1.036 147 V CA -1.481 60.771 62.300 -0.080 0.000 0.874 147 V CB 0.515 32.216 31.823 -0.203 0.000 1.116 147 V HN 0.725 nan 8.190 nan 0.000 0.454 148 P HA -0.136 nan 4.420 nan 0.000 0.221 148 P C 1.258 178.513 177.300 -0.075 0.000 1.145 148 P CA 1.093 64.125 63.100 -0.113 0.000 0.795 148 P CB 0.385 32.008 31.700 -0.128 0.000 0.775 149 D N -0.791 119.612 120.400 0.005 0.000 2.218 149 D HA -0.095 4.545 4.640 0.000 0.000 0.204 149 D C 1.844 178.168 176.300 0.039 0.000 0.976 149 D CA 1.035 55.062 54.000 0.046 0.000 0.853 149 D CB -0.468 40.422 40.800 0.151 0.000 0.939 149 D HN 0.010 nan 8.370 nan 0.000 0.481 150 A N -0.481 122.361 122.820 0.037 0.000 2.119 150 A HA 0.089 4.409 4.320 0.000 0.000 0.216 150 A C 0.798 178.409 177.584 0.045 0.000 1.152 150 A CA 0.299 52.367 52.037 0.052 0.000 0.708 150 A CB 0.309 19.345 19.000 0.061 0.000 0.805 150 A HN 0.080 nan 8.150 nan 0.000 0.460 151 V N 0.969 120.887 119.914 0.007 0.000 2.275 151 V HA 0.185 4.305 4.120 0.000 0.000 0.272 151 V C -1.824 174.231 176.094 -0.066 0.000 1.028 151 V CA -1.046 61.252 62.300 -0.004 0.000 0.810 151 V CB 1.051 32.862 31.823 -0.019 0.000 1.043 151 V HN 0.188 nan 8.190 nan 0.000 0.453 152 P HA -0.126 nan 4.420 nan 0.000 0.216 152 P C 1.744 178.954 177.300 -0.150 0.000 1.153 152 P CA 1.302 64.358 63.100 -0.073 0.000 0.858 152 P CB 0.259 31.935 31.700 -0.041 0.000 0.789 153 S N -1.240 114.315 115.700 -0.242 0.000 2.469 153 S HA -0.027 4.443 4.470 0.000 0.000 0.238 153 S C 0.901 175.235 174.600 -0.445 0.000 0.998 153 S CA 0.556 58.460 58.200 -0.493 0.000 0.957 153 S CB -0.528 61.998 63.200 -1.122 0.000 0.764 153 S HN -0.051 nan 8.310 nan 0.000 0.514 154 V N 3.009 122.747 119.914 -0.293 0.000 2.383 154 V HA 0.193 4.313 4.120 0.000 0.000 0.275 154 V C -1.602 174.386 176.094 -0.177 0.000 1.036 154 V CA -1.592 60.568 62.300 -0.233 0.000 0.889 154 V CB 1.234 32.841 31.823 -0.361 0.000 0.985 154 V HN 0.113 nan 8.190 nan 0.000 0.459 155 P HA -0.118 nan 4.420 nan 0.000 0.218 155 P C 0.430 177.688 177.300 -0.070 0.000 1.148 155 P CA 0.889 63.939 63.100 -0.082 0.000 0.822 155 P CB 0.097 31.763 31.700 -0.056 0.000 0.784 156 K N 0.188 120.538 120.400 -0.082 0.000 2.295 156 K HA 0.119 4.439 4.320 0.000 0.000 0.270 156 K C 0.273 176.841 176.600 -0.053 0.000 1.011 156 K CA 0.168 56.422 56.287 -0.056 0.000 0.953 156 K CB 0.974 33.451 32.500 -0.039 0.000 0.956 156 K HN -0.076 nan 8.250 nan 0.000 0.477 157 K N 0.846 121.240 120.400 -0.009 0.000 2.474 157 K HA 0.040 4.360 4.320 0.000 0.000 0.202 157 K C -0.005 176.625 176.600 0.051 0.000 1.248 157 K CA -0.099 56.203 56.287 0.026 0.000 0.946 157 K CB 0.554 33.075 32.500 0.036 0.000 1.102 157 K HN 0.538 nan 8.250 nan 0.000 0.541 158 K N 3.296 123.718 120.400 0.036 0.000 2.419 158 K HA 0.061 4.381 4.320 0.000 0.000 0.282 158 K C -2.603 174.035 176.600 0.064 0.000 1.056 158 K CA -1.472 54.840 56.287 0.042 0.000 1.035 158 K CB 0.402 32.920 32.500 0.030 0.000 0.921 158 K HN -0.216 nan 8.250 nan 0.000 0.472 159 P HA 0.044 nan 4.420 nan 0.000 0.272 159 P C -1.226 176.149 177.300 0.124 0.000 1.223 159 P CA -0.143 63.032 63.100 0.125 0.000 0.784 159 P CB 0.594 32.355 31.700 0.102 0.000 0.923 160 D N 1.008 121.509 120.400 0.168 0.000 2.232 160 D HA 0.252 4.892 4.640 0.000 0.000 0.242 160 D C -0.455 175.921 176.300 0.127 0.000 1.093 160 D CA -0.059 54.017 54.000 0.126 0.000 0.845 160 D CB 1.122 41.989 40.800 0.113 0.000 1.124 160 D HN -0.032 nan 8.370 nan 0.000 0.467 161 V N 4.237 124.217 119.914 0.109 0.000 2.435 161 V HA 0.561 4.681 4.120 0.000 0.000 0.290 161 V C 0.392 176.545 176.094 0.099 0.000 1.030 161 V CA -0.577 61.800 62.300 0.128 0.000 0.881 161 V CB 1.359 33.259 31.823 0.129 0.000 0.983 161 V HN 0.496 nan 8.190 nan 0.000 0.445 162 M N 2.354 122.017 119.600 0.105 0.000 2.520 162 M HA 0.663 5.143 4.480 0.000 0.000 0.283 162 M C -1.171 175.212 176.300 0.139 0.000 1.237 162 M CA -0.647 54.722 55.300 0.114 0.000 0.885 162 M CB 2.277 34.936 32.600 0.099 0.000 1.727 162 M HN 0.634 nan 8.290 nan 0.000 0.468 163 E N 1.225 121.532 120.200 0.179 0.000 2.197 163 E HA 0.590 4.940 4.350 0.000 0.000 0.281 163 E C -1.245 175.501 176.600 0.244 0.000 0.995 163 E CA -0.176 56.329 56.400 0.174 0.000 0.808 163 E CB 1.420 31.238 29.700 0.197 0.000 1.093 163 E HN 0.740 nan 8.360 nan 0.000 0.394 164 T N 4.280 118.879 114.554 0.074 0.000 2.841 164 T HA 0.277 4.627 4.350 0.000 0.000 0.285 164 T C -0.225 174.170 174.700 -0.509 0.000 0.991 164 T CA -0.669 61.362 62.100 -0.115 0.000 0.966 164 T CB 1.227 70.129 68.868 0.057 0.000 0.962 164 T HN 0.455 nan 8.240 nan 0.000 0.438 165 R N 2.081 121.814 120.500 -1.279 0.000 2.694 165 R HA 0.431 4.771 4.340 0.000 0.000 0.268 165 R C -0.991 174.952 176.300 -0.595 0.000 1.061 165 R CA -0.183 55.306 56.100 -1.018 0.000 1.133 165 R CB 0.326 29.657 30.300 -1.616 0.000 1.020 165 R HN 0.411 nan 8.270 nan 0.000 0.475 166 V N 3.218 122.915 119.914 -0.362 0.000 2.378 166 V HA 0.484 4.604 4.120 0.000 0.000 0.288 166 V C 0.462 176.454 176.094 -0.171 0.000 1.016 166 V CA -0.568 61.605 62.300 -0.212 0.000 0.840 166 V CB 1.403 33.148 31.823 -0.130 0.000 0.994 166 V HN 0.954 nan 8.190 nan 0.000 0.431 167 G N 2.124 110.838 108.800 -0.143 0.000 2.432 167 G HA2 0.869 4.829 3.960 0.000 0.000 0.331 167 G HA3 0.869 4.829 3.960 0.000 0.000 0.331 167 G C -0.101 174.742 174.900 -0.094 0.000 1.170 167 G CA -0.031 45.004 45.100 -0.108 0.000 0.943 167 G HN 1.169 nan 8.290 nan 0.000 0.483 168 G N -0.759 107.990 108.800 -0.085 0.000 2.435 168 G HA2 0.599 4.559 3.960 0.000 0.000 0.228 168 G HA3 0.599 4.559 3.960 0.000 0.000 0.228 168 G C 0.529 175.381 174.900 -0.080 0.000 1.198 168 G CA 0.574 45.615 45.100 -0.098 0.000 0.948 168 G HN 1.174 nan 8.290 nan 0.000 0.487 169 G N 0.180 108.930 108.800 -0.085 0.000 2.792 169 G HA2 0.418 4.378 3.960 0.000 0.000 0.147 169 G HA3 0.418 4.378 3.960 0.000 0.000 0.147 169 G C 1.182 176.053 174.900 -0.048 0.000 1.838 169 G CA 1.488 46.551 45.100 -0.062 0.000 0.980 169 G HN 1.821 nan 8.290 nan 0.000 0.436 170 S N -0.532 115.146 115.700 -0.037 0.000 2.589 170 S HA 0.183 4.653 4.470 0.000 0.000 0.265 170 S C 1.630 176.200 174.600 -0.049 0.000 1.342 170 S CA 0.112 58.298 58.200 -0.024 0.000 1.005 170 S CB 1.433 64.634 63.200 0.003 0.000 0.909 170 S HN 1.098 nan 8.310 nan 0.000 0.555 171 V N -0.424 119.446 119.914 -0.074 0.000 2.427 171 V HA -0.098 4.022 4.120 0.000 0.000 0.248 171 V C 2.307 178.290 176.094 -0.183 0.000 1.051 171 V CA 1.832 64.030 62.300 -0.170 0.000 1.048 171 V CB -1.882 29.756 31.823 -0.308 0.000 0.666 171 V HN 0.829 nan 8.190 nan 0.000 0.456 172 S N 0.569 116.211 115.700 -0.097 0.000 2.356 172 S HA -0.213 4.257 4.470 0.000 0.000 0.223 172 S C 1.828 176.423 174.600 -0.008 0.000 1.032 172 S CA 1.832 60.029 58.200 -0.004 0.000 1.005 172 S CB -0.574 62.696 63.200 0.116 0.000 0.867 172 S HN 0.673 nan 8.310 nan 0.000 0.449 173 D N 1.193 121.587 120.400 -0.009 0.000 2.117 173 D HA -0.121 4.519 4.640 0.000 0.000 0.197 173 D C 2.191 178.490 176.300 -0.002 0.000 0.987 173 D CA 1.094 55.089 54.000 -0.009 0.000 0.829 173 D CB -0.219 40.565 40.800 -0.026 0.000 0.961 173 D HN 0.522 nan 8.370 nan 0.000 0.460 174 R N 0.785 121.271 120.500 -0.024 0.000 2.189 174 R HA 0.035 4.375 4.340 0.000 0.000 0.218 174 R C 2.387 178.693 176.300 0.011 0.000 1.074 174 R CA 0.520 56.622 56.100 0.004 0.000 0.991 174 R CB -0.618 29.659 30.300 -0.039 0.000 0.883 174 R HN 0.176 nan 8.270 nan 0.000 0.457 175 L N 0.939 122.145 121.223 -0.030 0.000 2.027 175 L HA -0.137 4.203 4.340 0.000 0.000 0.206 175 L C 1.371 178.232 176.870 -0.015 0.000 1.074 175 L CA 1.717 56.533 54.840 -0.040 0.000 0.745 175 L CB -0.318 41.705 42.059 -0.059 0.000 0.898 175 L HN 0.255 nan 8.230 nan 0.000 0.433 176 D N -1.055 119.349 120.400 0.007 0.000 2.104 176 D HA -0.272 4.368 4.640 0.000 0.000 0.194 176 D C 1.930 178.245 176.300 0.025 0.000 0.994 176 D CA 1.610 55.619 54.000 0.015 0.000 0.830 176 D CB -0.276 40.539 40.800 0.025 0.000 0.959 176 D HN 0.480 nan 8.370 nan 0.000 0.452 177 H N 1.015 120.053 119.070 -0.054 0.000 2.352 177 H HA -0.061 4.495 4.556 0.000 0.000 0.299 177 H C 1.862 177.145 175.328 -0.075 0.000 1.097 177 H CA 2.149 58.158 56.048 -0.063 0.000 1.311 177 H CB -0.229 29.489 29.762 -0.072 0.000 1.377 177 H HN 0.071 nan 8.280 nan 0.000 0.504 178 A N 0.627 123.365 122.820 -0.136 0.000 1.858 178 A HA -0.114 4.206 4.320 0.000 0.000 0.216 178 A C 2.645 180.121 177.584 -0.180 0.000 1.190 178 A CA 1.617 53.534 52.037 -0.200 0.000 0.617 178 A CB -1.026 17.903 19.000 -0.118 0.000 0.827 178 A HN 0.468 nan 8.150 nan 0.000 0.443 179 L N -0.405 120.753 121.223 -0.109 0.000 2.042 179 L HA -0.242 4.098 4.340 0.000 0.000 0.210 179 L C 2.278 179.093 176.870 -0.092 0.000 1.076 179 L CA 1.608 56.399 54.840 -0.081 0.000 0.749 179 L CB -0.793 41.241 42.059 -0.042 0.000 0.893 179 L HN 0.382 nan 8.230 nan 0.000 0.432 180 D N 0.348 120.687 120.400 -0.102 0.000 2.092 180 D HA -0.200 4.440 4.640 0.000 0.000 0.193 180 D C 2.260 178.486 176.300 -0.122 0.000 0.994 180 D CA 1.550 55.493 54.000 -0.094 0.000 0.828 180 D CB -0.162 40.592 40.800 -0.077 0.000 0.963 180 D HN 0.329 nan 8.370 nan 0.000 0.450 181 I N 0.819 121.265 120.570 -0.207 0.000 2.127 181 I HA -0.270 3.900 4.170 0.000 0.000 0.241 181 I C 2.586 178.624 176.117 -0.132 0.000 1.075 181 I CA 0.812 61.993 61.300 -0.198 0.000 1.334 181 I CB -0.454 37.357 38.000 -0.315 0.000 1.040 181 I HN -0.104 nan 8.210 nan 0.000 0.405 182 V N 0.783 120.612 119.914 -0.141 0.000 2.233 182 V HA -0.273 3.847 4.120 0.000 0.000 0.247 182 V C 2.542 178.593 176.094 -0.072 0.000 1.050 182 V CA 1.944 64.178 62.300 -0.110 0.000 1.010 182 V CB -0.814 30.936 31.823 -0.123 0.000 0.637 182 V HN 0.410 nan 8.190 nan 0.000 0.444 183 E N 0.376 120.540 120.200 -0.061 0.000 2.108 183 E HA -0.267 4.084 4.350 0.000 0.000 0.203 183 E C 1.918 178.494 176.600 -0.040 0.000 1.022 183 E CA 1.818 58.194 56.400 -0.040 0.000 0.823 183 E CB -0.690 28.991 29.700 -0.032 0.000 0.744 183 E HN 0.676 nan 8.360 nan 0.000 0.456 184 D N -0.682 119.694 120.400 -0.040 0.000 2.120 184 D HA -0.151 4.489 4.640 0.000 0.000 0.191 184 D C 1.654 177.939 176.300 -0.026 0.000 0.994 184 D CA 2.136 56.119 54.000 -0.027 0.000 0.838 184 D CB -0.145 40.642 40.800 -0.022 0.000 0.976 184 D HN 0.444 nan 8.370 nan 0.000 0.447 185 G N -2.796 105.992 108.800 -0.021 0.000 4.616 185 G HA2 0.271 4.231 3.960 0.000 0.000 0.214 185 G HA3 0.271 4.231 3.960 0.000 0.000 0.214 185 G C 0.971 175.882 174.900 0.018 0.000 0.653 185 G CA 0.580 45.674 45.100 -0.010 0.000 0.816 185 G HN 0.583 nan 8.290 nan 0.000 0.601 186 G N 0.296 109.103 108.800 0.011 0.000 2.184 186 G HA2 -0.300 3.660 3.960 0.000 0.000 0.264 186 G HA3 -0.300 3.660 3.960 0.000 0.000 0.264 186 G C 0.169 175.173 174.900 0.174 0.000 0.975 186 G CA 0.880 46.005 45.100 0.041 0.000 0.642 186 G HN 0.905 nan 8.290 nan 0.000 0.536 187 E N 1.746 122.019 120.200 0.122 0.000 2.328 187 E HA 0.368 4.718 4.350 0.000 0.000 0.265 187 E C 0.621 177.343 176.600 0.203 0.000 1.057 187 E CA -0.268 56.209 56.400 0.127 0.000 0.916 187 E CB 0.127 29.866 29.700 0.066 0.000 0.993 187 E HN 0.668 nan 8.360 nan 0.000 0.446 188 H N 1.445 120.559 119.070 0.073 0.000 2.985 188 H HA 0.774 5.330 4.556 0.000 0.000 0.360 188 H C -1.554 173.888 175.328 0.190 0.000 1.221 188 H CA -1.079 55.029 56.048 0.100 0.000 1.121 188 H CB 1.142 30.966 29.762 0.103 0.000 1.854 188 H HN 0.418 nan 8.280 nan 0.000 0.551 189 A N 1.263 124.109 122.820 0.044 0.000 2.435 189 A HA 0.444 4.764 4.320 0.000 0.000 0.296 189 A C 1.142 178.325 177.584 -0.669 0.000 1.147 189 A CA -0.518 51.389 52.037 -0.217 0.000 0.775 189 A CB 1.751 20.677 19.000 -0.124 0.000 1.340 189 A HN 0.800 nan 8.150 nan 0.000 0.427 190 M N 0.777 119.766 119.600 -1.017 0.000 2.144 190 M HA -0.178 4.302 4.480 0.000 0.000 0.260 190 M C 1.333 177.408 176.300 -0.376 0.000 1.067 190 M CA 2.125 56.884 55.300 -0.901 0.000 1.095 190 M CB -0.427 31.790 32.600 -0.638 0.000 1.365 190 M HN 0.786 nan 8.290 nan 0.000 0.406 191 N N 0.770 119.304 118.700 -0.278 0.000 2.069 191 N HA -0.184 4.556 4.740 0.000 0.000 0.191 191 N C 1.206 176.634 175.510 -0.136 0.000 1.031 191 N CA 1.876 54.826 53.050 -0.167 0.000 0.852 191 N CB -0.781 37.628 38.487 -0.131 0.000 1.018 191 N HN 0.471 nan 8.380 nan 0.000 0.423 192 D N 0.394 120.714 120.400 -0.133 0.000 2.221 192 D HA -0.071 4.569 4.640 0.000 0.000 0.204 192 D C 1.890 178.118 176.300 -0.119 0.000 0.982 192 D CA 0.747 54.696 54.000 -0.085 0.000 0.857 192 D CB 0.045 40.835 40.800 -0.017 0.000 0.934 192 D HN 0.423 nan 8.370 nan 0.000 0.475 193 I N -1.976 118.481 120.570 -0.187 0.000 3.565 193 I HA 0.058 4.228 4.170 0.000 0.000 0.287 193 I C 0.242 176.028 176.117 -0.550 0.000 1.193 193 I CA 0.078 61.164 61.300 -0.356 0.000 1.402 193 I CB 0.402 38.173 38.000 -0.380 0.000 1.284 193 I HN -0.234 nan 8.210 nan 0.000 0.454 194 F N 0.655 120.509 119.950 -0.160 0.000 2.523 194 F HA 0.609 5.136 4.527 0.000 0.000 0.329 194 F C 0.230 175.934 175.800 -0.160 0.000 1.061 194 F CA -0.804 57.103 58.000 -0.155 0.000 0.967 194 F CB 1.343 40.218 39.000 -0.208 0.000 1.218 194 F HN -0.214 nan 8.300 nan 0.000 0.480 195 R N 1.357 121.900 120.500 0.072 0.000 2.621 195 R HA 0.778 5.118 4.340 0.000 0.000 0.292 195 R C -1.216 175.065 176.300 -0.031 0.000 0.969 195 R CA -0.677 55.415 56.100 -0.015 0.000 0.887 195 R CB 1.540 31.821 30.300 -0.033 0.000 1.180 195 R HN 0.802 nan 8.270 nan 0.000 0.450 196 A N 2.264 125.043 122.820 -0.069 0.000 2.567 196 A HA 0.404 4.724 4.320 0.000 0.000 0.240 196 A C 1.257 178.786 177.584 -0.091 0.000 1.053 196 A CA 1.105 53.089 52.037 -0.088 0.000 0.755 196 A CB -0.568 18.380 19.000 -0.086 0.000 0.978 196 A HN 1.479 nan 8.150 nan 0.000 0.507 197 G N 1.669 110.392 108.800 -0.128 0.000 2.238 197 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 197 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 197 G C 0.118 174.853 174.900 -0.275 0.000 0.996 197 G CA 0.297 45.292 45.100 -0.175 0.000 0.632 197 G HN 0.839 nan 8.290 nan 0.000 0.503 198 E N -0.420 119.671 120.200 -0.182 0.000 2.371 198 E HA 0.527 4.877 4.350 0.000 0.000 0.257 198 E C -0.649 175.812 176.600 -0.231 0.000 1.134 198 E CA -0.549 55.764 56.400 -0.145 0.000 0.919 198 E CB 0.639 30.370 29.700 0.051 0.000 1.025 198 E HN 0.365 nan 8.360 nan 0.000 0.438 199 Y N 0.102 120.453 120.300 0.086 0.000 2.320 199 Y HA 0.482 5.032 4.550 0.000 0.000 0.334 199 Y C 0.223 176.197 175.900 0.123 0.000 1.055 199 Y CA -0.668 57.479 58.100 0.079 0.000 1.143 199 Y CB 1.597 40.093 38.460 0.060 0.000 1.193 199 Y HN 0.444 nan 8.280 nan 0.000 0.477 200 A N 2.286 125.256 122.820 0.251 0.000 2.423 200 A HA 0.626 4.946 4.320 0.000 0.000 0.304 200 A C -1.468 176.231 177.584 0.192 0.000 1.104 200 A CA -0.942 51.228 52.037 0.222 0.000 0.757 200 A CB 1.050 20.080 19.000 0.051 0.000 1.313 200 A HN 0.636 nan 8.150 nan 0.000 0.423 201 D N 1.303 121.808 120.400 0.174 0.000 2.329 201 D HA 0.442 5.082 4.640 0.000 0.000 0.232 201 D C -0.682 175.732 176.300 0.189 0.000 1.088 201 D CA 0.103 54.187 54.000 0.140 0.000 0.835 201 D CB 1.655 42.504 40.800 0.082 0.000 1.078 201 D HN 0.143 nan 8.370 nan 0.000 0.495 202 V N 1.905 121.882 119.914 0.106 0.000 2.370 202 V HA 0.626 4.746 4.120 0.000 0.000 0.279 202 V C 0.447 176.522 176.094 -0.031 0.000 1.029 202 V CA -0.691 61.594 62.300 -0.025 0.000 0.870 202 V CB 1.235 32.969 31.823 -0.149 0.000 0.984 202 V HN 0.642 nan 8.190 nan 0.000 0.451 203 A N 3.757 126.508 122.820 -0.114 0.000 2.320 203 A HA 1.021 5.341 4.320 0.000 0.000 0.334 203 A C 0.233 177.638 177.584 -0.298 0.000 1.147 203 A CA -0.020 51.866 52.037 -0.252 0.000 0.820 203 A CB 1.683 20.308 19.000 -0.624 0.000 1.218 203 A HN 1.351 nan 8.150 nan 0.000 0.482 204 G N -0.925 107.726 108.800 -0.248 0.000 2.556 204 G HA2 0.505 4.465 3.960 0.000 0.000 0.294 204 G HA3 0.505 4.465 3.960 0.000 0.000 0.294 204 G C -1.639 173.140 174.900 -0.202 0.000 1.516 204 G CA -0.478 44.484 45.100 -0.231 0.000 0.824 204 G HN 0.974 nan 8.290 nan 0.000 0.535 205 V N 2.313 122.090 119.914 -0.228 0.000 2.408 205 V HA 0.414 4.534 4.120 0.000 0.000 0.267 205 V C 1.348 177.310 176.094 -0.220 0.000 1.047 205 V CA 0.114 62.242 62.300 -0.287 0.000 0.937 205 V CB 0.583 32.120 31.823 -0.476 0.000 0.999 205 V HN 1.115 nan 8.190 nan 0.000 0.472 206 T N 3.322 117.774 114.554 -0.169 0.000 2.791 206 T HA 0.111 4.461 4.350 0.000 0.000 0.323 206 T C 0.170 174.828 174.700 -0.071 0.000 1.082 206 T CA -0.502 61.532 62.100 -0.110 0.000 1.084 206 T CB 0.198 69.013 68.868 -0.087 0.000 0.992 206 T HN 0.593 nan 8.240 nan 0.000 0.547 207 K N 1.258 121.633 120.400 -0.042 0.000 2.447 207 K HA 0.322 4.642 4.320 0.000 0.000 0.281 207 K C 0.958 177.555 176.600 -0.006 0.000 1.031 207 K CA -0.109 56.175 56.287 -0.005 0.000 1.019 207 K CB 0.204 32.693 32.500 -0.018 0.000 0.918 207 K HN 0.796 nan 8.250 nan 0.000 0.476 208 G N 2.185 111.012 108.800 0.045 0.000 2.432 208 G HA2 0.072 4.032 3.960 0.000 0.000 0.257 208 G HA3 0.072 4.032 3.960 0.000 0.000 0.257 208 G C -0.015 174.859 174.900 -0.043 0.000 1.238 208 G CA -0.438 44.663 45.100 0.003 0.000 0.838 208 G HN 0.637 nan 8.290 nan 0.000 0.547 209 K N 1.136 121.498 120.400 -0.064 0.000 2.520 209 K HA 0.326 4.646 4.320 0.000 0.000 0.206 209 K C 1.298 177.868 176.600 -0.050 0.000 1.122 209 K CA 0.162 56.417 56.287 -0.052 0.000 1.045 209 K CB 1.013 33.483 32.500 -0.050 0.000 0.932 209 K HN 0.960 nan 8.250 nan 0.000 0.571 210 G N 1.883 110.646 108.800 -0.063 0.000 2.564 210 G HA2 -0.361 3.599 3.960 0.000 0.000 0.273 210 G HA3 -0.361 3.599 3.960 0.000 0.000 0.273 210 G C 0.011 174.893 174.900 -0.029 0.000 1.242 210 G CA 0.152 45.221 45.100 -0.053 0.000 0.951 210 G HN 0.294 nan 8.290 nan 0.000 0.564 211 T N -0.918 113.627 114.554 -0.015 0.000 2.832 211 T HA 0.640 4.990 4.350 0.000 0.000 0.296 211 T C -0.184 174.519 174.700 0.006 0.000 0.968 211 T CA 0.019 62.122 62.100 0.004 0.000 1.107 211 T CB 1.785 70.660 68.868 0.011 0.000 0.916 211 T HN 0.744 nan 8.240 nan 0.000 0.517 212 Q N 1.368 121.178 119.800 0.017 0.000 2.456 212 Q HA 0.597 4.937 4.340 0.000 0.000 0.283 212 Q C 0.214 176.242 176.000 0.047 0.000 1.084 212 Q CA -0.778 55.036 55.803 0.018 0.000 0.801 212 Q CB 2.301 31.037 28.738 -0.004 0.000 1.434 212 Q HN 0.975 nan 8.270 nan 0.000 0.419 213 G N 0.603 109.436 108.800 0.053 0.000 2.580 213 G HA2 0.362 4.322 3.960 0.000 0.000 0.278 213 G HA3 0.362 4.322 3.960 0.000 0.000 0.278 213 G C -1.829 173.149 174.900 0.130 0.000 1.212 213 G CA -1.104 44.047 45.100 0.086 0.000 0.939 213 G HN 0.311 nan 8.290 nan 0.000 0.513 214 P HA -0.116 nan 4.420 nan 0.000 0.216 214 P C 2.067 179.496 177.300 0.214 0.000 1.150 214 P CA 0.556 63.824 63.100 0.280 0.000 0.843 214 P CB 0.107 31.922 31.700 0.191 0.000 0.787 215 V N 0.354 120.346 119.914 0.129 0.000 2.287 215 V HA -0.272 3.848 4.120 0.000 0.000 0.248 215 V C 2.509 178.646 176.094 0.073 0.000 1.053 215 V CA 2.080 64.437 62.300 0.095 0.000 1.027 215 V CB -0.957 30.907 31.823 0.068 0.000 0.646 215 V HN 0.168 nan 8.190 nan 0.000 0.447 216 K N -0.145 120.284 120.400 0.049 0.000 2.044 216 K HA -0.114 4.206 4.320 0.000 0.000 0.204 216 K C 2.442 179.022 176.600 -0.035 0.000 1.049 216 K CA 1.023 57.315 56.287 0.008 0.000 0.945 216 K CB -0.099 32.400 32.500 -0.001 0.000 0.724 216 K HN 0.231 nan 8.250 nan 0.000 0.440 217 R N -0.897 119.575 120.500 -0.047 0.000 2.092 217 R HA -0.122 4.218 4.340 0.000 0.000 0.231 217 R C 0.904 176.933 176.300 -0.451 0.000 1.119 217 R CA 1.851 57.806 56.100 -0.242 0.000 0.970 217 R CB -0.004 30.168 30.300 -0.214 0.000 0.864 217 R HN 0.318 nan 8.270 nan 0.000 0.440 218 W N -1.672 119.634 121.300 0.011 0.000 2.871 218 W HA 0.359 5.019 4.660 0.000 0.000 0.340 218 W C 0.791 177.313 176.519 0.004 0.000 1.058 218 W CA 0.250 57.600 57.345 0.007 0.000 1.633 218 W CB 0.935 30.403 29.460 0.013 0.000 1.067 218 W HN 0.267 nan 8.180 nan 0.000 0.554 219 G N 1.604 110.506 108.800 0.171 0.000 2.160 219 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 219 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 219 G C 0.132 175.101 174.900 0.114 0.000 1.022 219 G CA 0.048 45.215 45.100 0.112 0.000 0.741 219 G HN 0.413 nan 8.290 nan 0.000 0.508 220 V N -2.506 117.488 119.914 0.134 0.000 3.003 220 V HA 0.641 4.761 4.120 0.000 0.000 0.305 220 V C 0.785 176.919 176.094 0.067 0.000 1.078 220 V CA -0.586 61.768 62.300 0.091 0.000 1.083 220 V CB 0.979 32.852 31.823 0.084 0.000 1.039 220 V HN 0.464 nan 8.190 nan 0.000 0.481 221 Q N 1.331 121.160 119.800 0.048 0.000 2.471 221 Q HA 0.337 4.677 4.340 0.000 0.000 0.223 221 Q C -0.320 175.708 176.000 0.048 0.000 1.045 221 Q CA -0.348 55.480 55.803 0.042 0.000 0.956 221 Q CB 0.698 29.454 28.738 0.030 0.000 1.249 221 Q HN 0.704 nan 8.270 nan 0.000 0.549 222 K N 1.040 121.470 120.400 0.050 0.000 2.090 222 K HA 0.318 4.638 4.320 0.000 0.000 0.249 222 K C -0.165 176.473 176.600 0.064 0.000 0.995 222 K CA -0.851 55.471 56.287 0.059 0.000 0.914 222 K CB 0.755 33.289 32.500 0.056 0.000 1.057 222 K HN 0.335 nan 8.250 nan 0.000 0.462 223 R N 1.798 122.348 120.500 0.084 0.000 2.623 223 R HA 0.079 4.419 4.340 0.000 0.000 0.271 223 R C 0.052 176.422 176.300 0.115 0.000 1.043 223 R CA 0.192 56.353 56.100 0.102 0.000 1.083 223 R CB 0.234 30.627 30.300 0.155 0.000 0.974 223 R HN 0.346 nan 8.270 nan 0.000 0.436 224 K N 0.914 121.401 120.400 0.145 0.000 2.156 224 K HA 0.385 4.705 4.320 0.000 0.000 0.254 224 K C 0.842 177.535 176.600 0.154 0.000 0.950 224 K CA -0.045 56.324 56.287 0.137 0.000 0.849 224 K CB 1.716 34.284 32.500 0.113 0.000 1.100 224 K HN 0.759 nan 8.250 nan 0.000 0.434 225 G N 2.465 111.310 108.800 0.075 0.000 2.634 225 G HA2 -0.438 3.522 3.960 0.000 0.000 0.309 225 G HA3 -0.438 3.522 3.960 0.000 0.000 0.309 225 G C 1.061 175.944 174.900 -0.028 0.000 1.265 225 G CA 1.012 46.122 45.100 0.016 0.000 0.998 225 G HN 0.687 nan 8.290 nan 0.000 0.551 226 K N -0.268 120.047 120.400 -0.142 0.000 2.103 226 K HA -0.185 4.135 4.320 0.000 0.000 0.207 226 K C 2.317 178.828 176.600 -0.149 0.000 1.048 226 K CA 1.971 58.153 56.287 -0.176 0.000 0.930 226 K CB -0.314 32.034 32.500 -0.253 0.000 0.716 226 K HN 0.672 nan 8.250 nan 0.000 0.444 227 H N -0.292 118.800 119.070 0.037 0.000 2.422 227 H HA -0.104 4.452 4.556 0.000 0.000 0.298 227 H C 1.903 177.289 175.328 0.096 0.000 1.098 227 H CA 1.395 57.473 56.048 0.050 0.000 1.315 227 H CB -0.242 29.533 29.762 0.022 0.000 1.382 227 H HN 0.365 nan 8.280 nan 0.000 0.523 228 A N 1.012 123.937 122.820 0.175 0.000 2.172 228 A HA -0.096 4.224 4.320 0.000 0.000 0.216 228 A C 2.241 179.894 177.584 0.115 0.000 1.154 228 A CA 0.816 52.938 52.037 0.141 0.000 0.701 228 A CB -0.202 18.857 19.000 0.098 0.000 0.789 228 A HN 0.295 nan 8.150 nan 0.000 0.465 229 R N -1.211 119.349 120.500 0.100 0.000 2.397 229 R HA 0.092 4.432 4.340 0.000 0.000 0.241 229 R C 1.113 177.477 176.300 0.106 0.000 0.914 229 R CA -0.021 56.125 56.100 0.077 0.000 1.071 229 R CB 0.212 30.536 30.300 0.041 0.000 1.116 229 R HN 0.384 nan 8.270 nan 0.000 0.524 230 Q N -0.514 119.398 119.800 0.187 0.000 2.378 230 Q HA 0.096 4.436 4.340 0.000 0.000 0.205 230 Q C 1.220 177.418 176.000 0.329 0.000 0.954 230 Q CA 1.242 57.212 55.803 0.277 0.000 0.901 230 Q CB 0.841 29.782 28.738 0.338 0.000 0.981 230 Q HN 0.525 nan 8.270 nan 0.000 0.483 231 G N -1.762 107.162 108.800 0.207 0.000 2.425 231 G HA2 -0.108 3.852 3.960 0.000 0.000 0.177 231 G HA3 -0.108 3.852 3.960 0.000 0.000 0.177 231 G C -0.608 174.068 174.900 -0.372 0.000 0.999 231 G CA -0.695 44.279 45.100 -0.211 0.000 0.723 231 G HN 0.113 nan 8.290 nan 0.000 0.491 232 W N 0.583 121.899 121.300 0.028 0.000 2.538 232 W HA 0.654 5.314 4.660 0.000 0.000 0.322 232 W C 0.538 177.077 176.519 0.033 0.000 1.028 232 W CA -0.737 56.624 57.345 0.027 0.000 1.228 232 W CB 1.309 30.784 29.460 0.026 0.000 1.356 232 W HN 0.043 nan 8.180 nan 0.000 0.452 233 R N 0.827 121.435 120.500 0.180 0.000 2.215 233 R HA 0.154 4.494 4.340 0.000 0.000 0.190 233 R C 0.915 177.281 176.300 0.109 0.000 0.968 233 R CA 0.350 56.524 56.100 0.124 0.000 1.122 233 R CB 0.615 30.956 30.300 0.068 0.000 1.151 233 R HN 0.256 nan 8.270 nan 0.000 0.582 234 R N 1.091 121.651 120.500 0.099 0.000 2.776 234 R HA 0.330 4.670 4.340 0.000 0.000 0.391 234 R C -0.635 175.725 176.300 0.099 0.000 1.116 234 R CA -0.183 55.969 56.100 0.086 0.000 1.056 234 R CB 1.056 31.394 30.300 0.063 0.000 1.369 234 R HN -0.139 nan 8.270 nan 0.000 0.590 235 R N 1.304 121.884 120.500 0.133 0.000 2.599 235 R HA 0.436 4.776 4.340 0.000 0.000 0.295 235 R C 0.401 176.763 176.300 0.102 0.000 0.963 235 R CA -0.856 55.328 56.100 0.140 0.000 0.883 235 R CB 2.039 32.479 30.300 0.234 0.000 1.171 235 R HN 0.156 nan 8.270 nan 0.000 0.450 236 I N -0.958 119.649 120.570 0.062 0.000 3.060 236 I HA 0.199 4.369 4.170 0.000 0.000 0.285 236 I C 1.286 177.394 176.117 -0.015 0.000 1.190 236 I CA -0.009 61.301 61.300 0.016 0.000 1.363 236 I CB 0.655 38.652 38.000 -0.005 0.000 1.396 236 I HN 0.698 nan 8.210 nan 0.000 0.607 237 G N 3.388 112.155 108.800 -0.054 0.000 2.459 237 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 237 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 237 G C 0.491 175.336 174.900 -0.093 0.000 1.183 237 G CA 1.000 46.040 45.100 -0.100 0.000 0.776 237 G HN 0.994 nan 8.290 nan 0.000 0.552 238 N N -1.590 117.070 118.700 -0.067 0.000 2.708 238 N HA 0.213 4.953 4.740 0.000 0.000 0.257 238 N C -0.111 175.370 175.510 -0.048 0.000 1.373 238 N CA -0.730 52.285 53.050 -0.060 0.000 0.843 238 N CB 1.073 39.522 38.487 -0.064 0.000 1.503 238 N HN -0.017 nan 8.380 nan 0.000 0.504 239 L N -0.027 121.170 121.223 -0.043 0.000 2.612 239 L HA 0.355 4.695 4.340 0.000 0.000 0.230 239 L C 1.034 177.880 176.870 -0.041 0.000 1.140 239 L CA 0.465 55.279 54.840 -0.042 0.000 0.896 239 L CB -0.749 41.290 42.059 -0.033 0.000 1.065 239 L HN 0.950 nan 8.230 nan 0.000 0.447 240 G N -0.232 108.547 108.800 -0.036 0.000 2.361 240 G HA2 0.026 3.986 3.960 0.000 0.000 0.331 240 G HA3 0.026 3.986 3.960 0.000 0.000 0.331 240 G C -3.005 171.895 174.900 -0.001 0.000 1.324 240 G CA -0.973 44.114 45.100 -0.021 0.000 0.984 240 G HN -0.151 nan 8.290 nan 0.000 0.586 241 P HA 0.135 nan 4.420 nan 0.000 0.275 241 P C 0.538 177.920 177.300 0.137 0.000 1.266 241 P CA -0.420 62.725 63.100 0.075 0.000 0.793 241 P CB 0.809 32.550 31.700 0.067 0.000 1.074 242 W N 0.918 122.204 121.300 -0.023 0.000 2.335 242 W HA -0.055 4.605 4.660 0.000 0.000 0.311 242 W C -0.039 176.470 176.519 -0.017 0.000 1.213 242 W CA 1.359 58.692 57.345 -0.019 0.000 1.274 242 W CB -0.513 28.937 29.460 -0.017 0.000 1.148 242 W HN 0.299 nan 8.180 nan 0.000 0.498 243 N N 0.684 119.561 118.700 0.294 0.000 2.284 243 N HA 0.208 4.948 4.740 0.000 0.000 0.300 243 N C -2.536 173.023 175.510 0.081 0.000 1.047 243 N CA -1.177 51.965 53.050 0.153 0.000 0.821 243 N CB 2.031 40.557 38.487 0.065 0.000 1.337 243 N HN -0.199 nan 8.380 nan 0.000 0.482 244 P HA 0.093 nan 4.420 nan 0.000 0.268 244 P C -0.361 176.984 177.300 0.074 0.000 1.204 244 P CA -0.127 63.007 63.100 0.056 0.000 0.768 244 P CB 0.531 32.249 31.700 0.029 0.000 0.842 245 S N 3.856 119.610 115.700 0.090 0.000 4.053 245 S HA 0.099 4.569 4.470 0.000 0.000 0.184 245 S C 0.689 175.312 174.600 0.038 0.000 1.324 245 S CA -0.324 57.926 58.200 0.084 0.000 0.956 245 S CB -1.060 62.203 63.200 0.104 0.000 1.503 245 S HN 0.537 nan 8.310 nan 0.000 0.440 246 R N -1.971 118.543 120.500 0.024 0.000 2.709 246 R HA 0.432 4.772 4.340 0.000 0.000 0.270 246 R C -2.002 174.297 176.300 -0.001 0.000 1.038 246 R CA -0.999 55.106 56.100 0.008 0.000 0.872 246 R CB 0.507 30.813 30.300 0.010 0.000 1.259 246 R HN -0.007 nan 8.270 nan 0.000 0.473 247 V N 2.311 122.220 119.914 -0.009 0.000 2.385 247 V HA 0.323 4.443 4.120 0.000 0.000 0.269 247 V C 0.619 176.700 176.094 -0.022 0.000 1.043 247 V CA -0.434 61.855 62.300 -0.019 0.000 0.906 247 V CB 1.025 32.835 31.823 -0.020 0.000 0.995 247 V HN 0.541 nan 8.190 nan 0.000 0.467 248 R N 2.765 123.246 120.500 -0.030 0.000 2.438 248 R HA 0.120 4.460 4.340 0.000 0.000 0.287 248 R C 1.581 177.849 176.300 -0.054 0.000 1.077 248 R CA 0.404 56.482 56.100 -0.036 0.000 1.034 248 R CB 0.913 31.190 30.300 -0.039 0.000 0.993 248 R HN 0.930 nan 8.270 nan 0.000 0.459 249 S N 0.637 116.310 115.700 -0.044 0.000 2.500 249 S HA -0.147 4.323 4.470 0.000 0.000 0.239 249 S C 1.583 176.121 174.600 -0.103 0.000 0.989 249 S CA 1.535 59.706 58.200 -0.050 0.000 0.951 249 S CB -0.291 62.898 63.200 -0.018 0.000 0.759 249 S HN 0.821 nan 8.310 nan 0.000 0.523 250 T N 0.353 114.837 114.554 -0.116 0.000 3.085 250 T HA 0.164 4.514 4.350 0.000 0.000 0.263 250 T C 0.778 175.314 174.700 -0.273 0.000 1.127 250 T CA 0.276 62.271 62.100 -0.175 0.000 1.103 250 T CB -1.004 67.796 68.868 -0.115 0.000 0.921 250 T HN 0.577 nan 8.240 nan 0.000 0.510 251 V N 0.914 120.691 119.914 -0.229 0.000 2.555 251 V HA 0.429 4.549 4.120 0.000 0.000 0.286 251 V C -2.472 173.376 176.094 -0.409 0.000 1.044 251 V CA -2.566 59.581 62.300 -0.254 0.000 1.026 251 V CB 0.364 32.097 31.823 -0.149 0.000 0.981 251 V HN 0.098 nan 8.190 nan 0.000 0.480 252 P HA 0.221 nan 4.420 nan 0.000 0.264 252 P C -0.699 176.416 177.300 -0.307 0.000 1.229 252 P CA 0.323 62.939 63.100 -0.806 0.000 0.780 252 P CB 0.491 31.886 31.700 -0.507 0.000 0.808 253 Q N 0.795 120.506 119.800 -0.149 0.000 2.496 253 Q HA 0.261 4.601 4.340 0.000 0.000 0.286 253 Q C -0.013 176.152 176.000 0.274 0.000 1.103 253 Q CA -1.019 54.836 55.803 0.087 0.000 0.813 253 Q CB 1.918 30.683 28.738 0.045 0.000 1.444 253 Q HN 0.462 nan 8.270 nan 0.000 0.443 254 Q N 0.252 120.161 119.800 0.181 0.000 2.524 254 Q HA 0.361 4.701 4.340 0.000 0.000 0.246 254 Q C -0.390 175.706 176.000 0.160 0.000 1.063 254 Q CA 1.036 56.935 55.803 0.161 0.000 0.945 254 Q CB 0.503 29.301 28.738 0.100 0.000 1.292 254 Q HN 0.810 nan 8.270 nan 0.000 0.518 255 G N 1.449 110.322 108.800 0.122 0.000 2.345 255 G HA2 -0.045 3.915 3.960 0.000 0.000 0.285 255 G HA3 -0.045 3.915 3.960 0.000 0.000 0.285 255 G C -1.548 173.399 174.900 0.078 0.000 1.297 255 G CA -0.830 44.334 45.100 0.107 0.000 0.875 255 G HN 0.537 nan 8.290 nan 0.000 0.506 256 Q N 0.872 120.723 119.800 0.086 0.000 2.274 256 Q HA 0.444 4.784 4.340 0.000 0.000 0.280 256 Q C 0.224 176.279 176.000 0.092 0.000 1.047 256 Q CA 0.862 56.708 55.803 0.071 0.000 0.907 256 Q CB 0.772 29.568 28.738 0.097 0.000 1.171 256 Q HN 0.964 nan 8.270 nan 0.000 0.381 257 T N -0.147 114.411 114.554 0.007 0.000 2.881 257 T HA 0.728 5.078 4.350 0.000 0.000 0.290 257 T C 0.053 174.660 174.700 -0.156 0.000 1.000 257 T CA 0.161 62.260 62.100 -0.002 0.000 0.978 257 T CB 1.686 70.529 68.868 -0.042 0.000 0.997 257 T HN 0.834 nan 8.240 nan 0.000 0.443 258 G N 2.005 110.603 108.800 -0.336 0.000 2.712 258 G HA2 0.189 4.149 3.960 0.000 0.000 0.683 258 G HA3 0.189 4.149 3.960 0.000 0.000 0.683 258 G C -0.325 174.195 174.900 -0.633 0.000 1.320 258 G CA 0.003 44.877 45.100 -0.376 0.000 0.847 258 G HN 2.137 nan 8.290 nan 0.000 0.553 259 Y N -0.020 120.017 120.300 -0.438 0.000 3.234 259 Y HA -0.220 4.330 4.550 0.000 0.000 0.207 259 Y C 0.550 176.260 175.900 -0.317 0.000 1.316 259 Y CA 1.892 59.806 58.100 -0.310 0.000 1.309 259 Y CB -1.720 36.605 38.460 -0.224 0.000 1.408 259 Y HN 0.912 nan 8.280 nan 0.000 0.544 260 H N -0.571 118.409 119.070 -0.150 0.000 2.731 260 H HA 0.466 5.022 4.556 0.000 0.000 0.368 260 H C -0.232 174.986 175.328 -0.184 0.000 1.168 260 H CA -0.797 55.167 56.048 -0.141 0.000 1.181 260 H CB 1.210 30.925 29.762 -0.077 0.000 1.743 260 H HN 0.361 nan 8.280 nan 0.000 0.547 261 Q N 2.194 121.985 119.800 -0.016 0.000 2.288 261 Q HA 0.293 4.633 4.340 0.000 0.000 0.254 261 Q C -0.755 175.232 176.000 -0.022 0.000 0.932 261 Q CA -0.686 55.067 55.803 -0.083 0.000 0.902 261 Q CB 0.591 29.263 28.738 -0.110 0.000 1.203 261 Q HN 0.481 nan 8.270 nan 0.000 0.415 262 R N 2.208 122.676 120.500 -0.053 0.000 2.725 262 R HA 0.433 4.773 4.340 0.000 0.000 0.277 262 R C -1.339 174.942 176.300 -0.032 0.000 0.987 262 R CA -0.682 55.419 56.100 0.002 0.000 0.901 262 R CB 2.337 32.629 30.300 -0.013 0.000 1.207 262 R HN 0.626 nan 8.270 nan 0.000 0.463 263 T N 1.698 116.266 114.554 0.024 0.000 2.977 263 T HA 0.204 4.554 4.350 0.000 0.000 0.346 263 T C -0.338 174.398 174.700 0.060 0.000 1.140 263 T CA -0.497 61.626 62.100 0.037 0.000 1.040 263 T CB 0.878 69.791 68.868 0.074 0.000 1.046 263 T HN 0.313 nan 8.240 nan 0.000 0.494 264 E N 2.776 122.999 120.200 0.038 0.000 2.257 264 E HA 0.315 4.665 4.350 0.000 0.000 0.278 264 E C -0.385 176.249 176.600 0.056 0.000 1.049 264 E CA -0.480 55.944 56.400 0.039 0.000 0.876 264 E CB 0.347 30.055 29.700 0.013 0.000 1.035 264 E HN 0.272 nan 8.360 nan 0.000 0.419 265 L N 3.977 125.231 121.223 0.050 0.000 2.421 265 L HA 0.221 4.561 4.340 0.000 0.000 0.263 265 L C 0.072 176.969 176.870 0.044 0.000 1.122 265 L CA -0.097 54.770 54.840 0.045 0.000 0.804 265 L CB 0.390 42.463 42.059 0.023 0.000 1.150 265 L HN 0.613 nan 8.230 nan 0.000 0.457 266 N N 0.993 119.723 118.700 0.050 0.000 2.669 266 N HA -0.196 4.544 4.740 0.000 0.000 0.266 266 N C -0.787 174.827 175.510 0.173 0.000 1.024 266 N CA 0.661 53.743 53.050 0.053 0.000 0.766 266 N CB -0.874 37.528 38.487 -0.142 0.000 0.898 266 N HN 0.401 nan 8.380 nan 0.000 0.548 267 K N 1.143 121.674 120.400 0.218 0.000 2.234 267 K HA 0.213 4.533 4.320 0.000 0.000 0.277 267 K C 0.749 177.495 176.600 0.242 0.000 1.038 267 K CA -0.440 55.968 56.287 0.201 0.000 0.888 267 K CB 1.684 34.263 32.500 0.131 0.000 1.091 267 K HN 0.270 nan 8.250 nan 0.000 0.467 268 R N 3.750 124.382 120.500 0.221 0.000 2.347 268 R HA 0.160 4.500 4.340 0.000 0.000 0.304 268 R C -0.272 175.993 176.300 -0.059 0.000 1.072 268 R CA -0.331 55.751 56.100 -0.030 0.000 0.980 268 R CB 0.340 30.597 30.300 -0.071 0.000 0.986 268 R HN 0.492 nan 8.270 nan 0.000 0.448 269 L N 7.045 128.190 121.223 -0.131 0.000 2.363 269 L HA 0.093 4.433 4.340 0.000 0.000 0.286 269 L C 1.264 178.069 176.870 -0.108 0.000 1.106 269 L CA -0.565 54.202 54.840 -0.121 0.000 0.859 269 L CB 0.780 42.732 42.059 -0.178 0.000 1.223 269 L HN 0.713 nan 8.230 nan 0.000 0.446 270 I N 1.074 121.607 120.570 -0.062 0.000 2.315 270 I HA -0.047 4.123 4.170 0.000 0.000 0.248 270 I C 0.658 176.751 176.117 -0.041 0.000 1.117 270 I CA 1.288 62.564 61.300 -0.041 0.000 1.404 270 I CB -0.645 37.353 38.000 -0.003 0.000 1.071 270 I HN 0.663 nan 8.210 nan 0.000 0.419 271 D N -1.008 119.365 120.400 -0.045 0.000 2.706 271 D HA 0.403 5.043 4.640 0.000 0.000 0.227 271 D C -1.211 175.006 176.300 -0.138 0.000 1.233 271 D CA -0.377 53.586 54.000 -0.062 0.000 0.768 271 D CB 1.606 42.409 40.800 0.005 0.000 1.490 271 D HN -0.077 nan 8.370 nan 0.000 0.458 272 I N 2.717 123.157 120.570 -0.217 0.000 2.448 272 I HA 0.717 4.887 4.170 0.000 0.000 0.281 272 I C 0.716 176.571 176.117 -0.437 0.000 1.027 272 I CA -0.442 60.655 61.300 -0.339 0.000 1.111 272 I CB 1.619 39.461 38.000 -0.264 0.000 1.236 272 I HN 0.405 nan 8.210 nan 0.000 0.452 273 G N 4.544 112.833 108.800 -0.853 0.000 3.166 273 G HA2 0.708 4.668 3.960 0.000 0.000 0.267 273 G HA3 0.708 4.668 3.960 0.000 0.000 0.267 273 G C -1.630 172.857 174.900 -0.688 0.000 1.256 273 G CA -0.300 44.363 45.100 -0.728 0.000 0.859 273 G HN 0.517 nan 8.290 nan 0.000 0.590 274 E N -1.775 118.282 120.200 -0.239 0.000 2.352 274 E HA 0.515 4.865 4.350 0.000 0.000 0.280 274 E C -0.093 176.657 176.600 0.250 0.000 0.930 274 E CA 0.141 56.575 56.400 0.057 0.000 0.765 274 E CB 1.755 31.457 29.700 0.005 0.000 1.219 274 E HN 1.730 nan 8.360 nan 0.000 0.434 275 G N 2.904 111.870 108.800 0.276 0.000 2.341 275 G HA2 -0.118 3.842 3.960 0.000 0.000 0.196 275 G HA3 -0.118 3.842 3.960 0.000 0.000 0.196 275 G C -0.572 174.412 174.900 0.141 0.000 1.231 275 G CA 0.125 45.337 45.100 0.186 0.000 1.155 275 G HN 0.686 nan 8.290 nan 0.000 0.529 276 D N -0.368 120.071 120.400 0.065 0.000 2.513 276 D HA 0.264 4.904 4.640 0.000 0.000 0.222 276 D C 1.227 177.486 176.300 -0.069 0.000 1.210 276 D CA 0.584 54.579 54.000 -0.007 0.000 0.825 276 D CB 0.373 41.179 40.800 0.009 0.000 1.037 276 D HN 0.443 nan 8.370 nan 0.000 0.506 277 E N 1.446 121.609 120.200 -0.061 0.000 2.097 277 E HA -0.118 4.232 4.350 0.000 0.000 0.196 277 E C -0.629 175.866 176.600 -0.177 0.000 1.000 277 E CA 1.873 58.226 56.400 -0.079 0.000 0.804 277 E CB -0.874 28.836 29.700 0.016 0.000 0.740 277 E HN 0.411 nan 8.360 nan 0.000 0.454 278 P HA 0.009 nan 4.420 nan 0.000 0.235 278 P C -0.130 177.115 177.300 -0.092 0.000 1.177 278 P CA 0.573 63.517 63.100 -0.260 0.000 0.785 278 P CB 0.274 31.686 31.700 -0.482 0.000 0.885 279 T N 1.261 115.762 114.554 -0.088 0.000 2.946 279 T HA 0.111 4.461 4.350 0.000 0.000 0.311 279 T C 0.423 174.922 174.700 -0.335 0.000 1.063 279 T CA 0.365 62.387 62.100 -0.131 0.000 1.139 279 T CB 0.532 69.368 68.868 -0.054 0.000 0.994 279 T HN -0.233 nan 8.240 nan 0.000 0.547 280 V N 3.847 123.337 119.914 -0.707 0.000 2.644 280 V HA 0.168 4.288 4.120 0.000 0.000 0.295 280 V C 0.375 176.269 176.094 -0.333 0.000 1.053 280 V CA -0.808 61.169 62.300 -0.539 0.000 0.987 280 V CB 1.563 32.937 31.823 -0.748 0.000 1.006 280 V HN 0.821 nan 8.190 nan 0.000 0.472 281 D N 2.705 122.986 120.400 -0.200 0.000 2.455 281 D HA 0.355 4.995 4.640 0.000 0.000 0.241 281 D C 1.146 177.377 176.300 -0.115 0.000 1.138 281 D CA 1.587 55.513 54.000 -0.123 0.000 0.877 281 D CB 1.034 41.789 40.800 -0.075 0.000 1.187 281 D HN 0.930 nan 8.370 nan 0.000 0.451 282 G N 1.237 109.987 108.800 -0.083 0.000 2.267 282 G HA2 -0.056 3.904 3.960 0.000 0.000 0.257 282 G HA3 -0.056 3.904 3.960 0.000 0.000 0.257 282 G C 0.695 175.558 174.900 -0.061 0.000 0.998 282 G CA 0.278 45.343 45.100 -0.058 0.000 0.620 282 G HN 1.426 nan 8.290 nan 0.000 0.529 283 G N -1.452 107.278 108.800 -0.118 0.000 2.690 283 G HA2 0.225 4.185 3.960 0.000 0.000 0.686 283 G HA3 0.225 4.185 3.960 0.000 0.000 0.686 283 G C -0.261 174.580 174.900 -0.099 0.000 1.277 283 G CA -0.183 44.858 45.100 -0.097 0.000 0.799 283 G HN 1.211 nan 8.290 nan 0.000 0.613 284 F N 0.346 120.352 119.950 0.094 0.000 2.541 284 F HA 0.316 4.843 4.527 0.000 0.000 0.378 284 F C 1.655 177.524 175.800 0.115 0.000 1.068 284 F CA -0.106 57.957 58.000 0.105 0.000 1.199 284 F CB 0.918 40.008 39.000 0.149 0.000 1.091 284 F HN 0.366 nan 8.300 nan 0.000 0.555 285 V N 5.910 125.963 119.914 0.232 0.000 2.584 285 V HA -0.143 3.977 4.120 0.000 0.000 0.303 285 V C 0.816 177.017 176.094 0.179 0.000 1.035 285 V CA 0.109 62.502 62.300 0.154 0.000 1.172 285 V CB -0.202 31.684 31.823 0.104 0.000 0.896 285 V HN 0.983 nan 8.190 nan 0.000 0.486 286 N N 2.287 121.069 118.700 0.137 0.000 2.828 286 N HA -0.256 4.484 4.740 0.000 0.000 0.248 286 N C 0.042 175.663 175.510 0.185 0.000 1.044 286 N CA 1.881 55.006 53.050 0.124 0.000 0.851 286 N CB -0.926 37.622 38.487 0.101 0.000 1.136 286 N HN 0.905 nan 8.380 nan 0.000 0.572 287 Y N -0.709 119.643 120.300 0.087 0.000 3.224 287 Y HA 0.521 5.071 4.550 0.000 0.000 0.184 287 Y C 1.439 177.393 175.900 0.091 0.000 0.891 287 Y CA 1.774 59.925 58.100 0.084 0.000 1.736 287 Y CB 0.350 38.871 38.460 0.101 0.000 1.411 287 Y HN 0.136 nan 8.280 nan 0.000 0.402 288 G N 0.363 109.275 108.800 0.186 0.000 2.334 288 G HA2 0.116 4.076 3.960 0.000 0.000 0.249 288 G HA3 0.116 4.076 3.960 0.000 0.000 0.249 288 G C -1.653 173.396 174.900 0.248 0.000 1.327 288 G CA -0.769 44.366 45.100 0.059 0.000 0.979 288 G HN 0.159 nan 8.290 nan 0.000 0.471 289 E N -0.490 119.791 120.200 0.136 0.000 2.179 289 E HA 0.548 4.898 4.350 0.000 0.000 0.275 289 E C -0.757 175.974 176.600 0.219 0.000 0.945 289 E CA -0.744 55.756 56.400 0.167 0.000 0.792 289 E CB 2.799 32.538 29.700 0.064 0.000 1.125 289 E HN 0.306 nan 8.360 nan 0.000 0.397 290 V N 2.647 122.723 119.914 0.269 0.000 2.407 290 V HA 0.219 4.339 4.120 0.000 0.000 0.278 290 V C -0.463 175.707 176.094 0.125 0.000 1.037 290 V CA -0.244 62.193 62.300 0.228 0.000 0.900 290 V CB 1.330 33.291 31.823 0.232 0.000 0.983 290 V HN 0.698 nan 8.190 nan 0.000 0.459 291 D N 3.224 123.699 120.400 0.124 0.000 2.752 291 D HA 0.556 5.196 4.640 0.000 0.000 0.242 291 D C -0.110 176.263 176.300 0.122 0.000 1.295 291 D CA 0.660 54.721 54.000 0.102 0.000 0.846 291 D CB 0.651 41.494 40.800 0.072 0.000 1.454 291 D HN 0.841 nan 8.370 nan 0.000 0.535 292 G N 1.359 110.261 108.800 0.170 0.000 2.336 292 G HA2 0.312 4.272 3.960 0.000 0.000 0.286 292 G HA3 0.312 4.272 3.960 0.000 0.000 0.286 292 G C -2.991 172.044 174.900 0.225 0.000 1.269 292 G CA -0.806 44.392 45.100 0.164 0.000 0.873 292 G HN 0.058 nan 8.290 nan 0.000 0.494 293 P HA 0.375 nan 4.420 nan 0.000 0.262 293 P C -1.094 176.311 177.300 0.175 0.000 1.199 293 P CA 0.508 63.666 63.100 0.095 0.000 0.763 293 P CB -0.095 31.645 31.700 0.067 0.000 0.790 294 Y N 0.163 120.478 120.300 0.025 0.000 2.638 294 Y HA 0.860 5.410 4.550 0.000 0.000 0.339 294 Y C -0.918 174.962 175.900 -0.034 0.000 1.084 294 Y CA -1.142 56.969 58.100 0.018 0.000 1.068 294 Y CB 0.956 39.432 38.460 0.027 0.000 1.294 294 Y HN 0.106 nan 8.280 nan 0.000 0.480 295 T N 2.799 117.440 114.554 0.145 0.000 2.971 295 T HA 0.483 4.833 4.350 0.000 0.000 0.304 295 T C -1.212 173.569 174.700 0.135 0.000 1.038 295 T CA -0.644 61.449 62.100 -0.012 0.000 1.007 295 T CB 1.180 69.933 68.868 -0.191 0.000 1.055 295 T HN 0.643 nan 8.240 nan 0.000 0.451 296 L N 3.237 124.519 121.223 0.099 0.000 2.277 296 L HA 0.542 4.882 4.340 0.000 0.000 0.284 296 L C -0.351 176.543 176.870 0.040 0.000 1.028 296 L CA -0.939 53.959 54.840 0.096 0.000 0.835 296 L CB 1.132 43.260 42.059 0.114 0.000 1.215 296 L HN 0.341 nan 8.230 nan 0.000 0.425 297 V N 3.584 123.532 119.914 0.057 0.000 2.465 297 V HA 0.175 4.295 4.120 0.000 0.000 0.279 297 V C 0.488 176.610 176.094 0.047 0.000 1.045 297 V CA -0.747 61.590 62.300 0.061 0.000 0.938 297 V CB 1.681 33.571 31.823 0.113 0.000 0.986 297 V HN 0.637 nan 8.190 nan 0.000 0.467 298 K N 3.595 124.023 120.400 0.047 0.000 2.412 298 K HA 0.438 4.758 4.320 0.000 0.000 0.281 298 K C 0.858 177.489 176.600 0.052 0.000 1.027 298 K CA 1.042 57.360 56.287 0.051 0.000 0.989 298 K CB 0.054 32.591 32.500 0.062 0.000 0.935 298 K HN 1.085 nan 8.250 nan 0.000 0.475 299 G N 2.477 111.304 108.800 0.044 0.000 2.525 299 G HA2 -0.290 3.670 3.960 0.000 0.000 0.248 299 G HA3 -0.290 3.670 3.960 0.000 0.000 0.248 299 G C -0.516 174.395 174.900 0.019 0.000 1.238 299 G CA -0.067 45.053 45.100 0.034 0.000 0.926 299 G HN 0.925 nan 8.290 nan 0.000 0.574 300 S N -1.422 114.283 115.700 0.009 0.000 2.690 300 S HA 0.803 5.273 4.470 0.000 0.000 0.291 300 S C -0.445 174.143 174.600 -0.020 0.000 1.138 300 S CA -0.124 58.070 58.200 -0.010 0.000 1.013 300 S CB 2.309 65.499 63.200 -0.016 0.000 1.053 300 S HN 1.645 nan 8.310 nan 0.000 0.539 301 V N 2.545 122.433 119.914 -0.043 0.000 2.686 301 V HA 0.506 4.626 4.120 0.000 0.000 0.306 301 V C -2.350 173.696 176.094 -0.080 0.000 1.065 301 V CA -1.904 60.356 62.300 -0.067 0.000 0.894 301 V CB 2.065 33.835 31.823 -0.089 0.000 1.004 301 V HN 0.926 nan 8.190 nan 0.000 0.424 302 P HA 0.388 nan 4.420 nan 0.000 0.268 302 P C 0.130 177.368 177.300 -0.102 0.000 1.205 302 P CA 0.908 63.954 63.100 -0.091 0.000 0.771 302 P CB 0.868 32.510 31.700 -0.097 0.000 0.858 303 G N 2.773 111.522 108.800 -0.085 0.000 2.619 303 G HA2 -0.022 3.938 3.960 0.000 0.000 0.686 303 G HA3 -0.022 3.938 3.960 0.000 0.000 0.686 303 G C -3.302 171.569 174.900 -0.048 0.000 1.256 303 G CA -0.812 44.245 45.100 -0.072 0.000 0.826 303 G HN 0.568 nan 8.290 nan 0.000 0.619 304 P HA 0.395 nan 4.420 nan 0.000 0.281 304 P C -0.758 176.543 177.300 0.002 0.000 1.281 304 P CA -0.569 62.530 63.100 -0.002 0.000 0.811 304 P CB 0.929 32.644 31.700 0.025 0.000 1.154 305 D N 0.880 121.287 120.400 0.011 0.000 2.455 305 D HA 0.019 4.659 4.640 0.000 0.000 0.241 305 D C 0.870 177.253 176.300 0.138 0.000 1.138 305 D CA 0.630 54.641 54.000 0.017 0.000 0.877 305 D CB 0.314 41.145 40.800 0.051 0.000 1.187 305 D HN 0.445 nan 8.370 nan 0.000 0.451 306 K N -0.419 120.106 120.400 0.208 0.000 3.612 306 K HA -0.183 4.137 4.320 0.000 0.000 0.260 306 K C 0.702 177.470 176.600 0.279 0.000 1.072 306 K CA 0.614 57.084 56.287 0.305 0.000 1.056 306 K CB -0.670 31.958 32.500 0.213 0.000 1.294 306 K HN 0.375 nan 8.250 nan 0.000 0.532 307 R N 1.790 122.389 120.500 0.166 0.000 2.594 307 R HA 0.214 4.554 4.340 0.000 0.000 0.272 307 R C -0.276 176.073 176.300 0.081 0.000 1.074 307 R CA -0.318 55.858 56.100 0.126 0.000 1.105 307 R CB 0.388 30.706 30.300 0.030 0.000 1.008 307 R HN 0.120 nan 8.270 nan 0.000 0.472 308 L N 5.468 126.695 121.223 0.006 0.000 2.410 308 L HA 0.183 4.523 4.340 0.000 0.000 0.273 308 L C -0.777 175.927 176.870 -0.275 0.000 1.144 308 L CA 0.094 54.763 54.840 -0.284 0.000 0.863 308 L CB 1.084 42.996 42.059 -0.245 0.000 1.140 308 L HN 0.382 nan 8.230 nan 0.000 0.463 309 V N 3.313 123.016 119.914 -0.351 0.000 2.769 309 V HA 0.717 4.837 4.120 0.000 0.000 0.312 309 V C -0.174 175.648 176.094 -0.454 0.000 1.061 309 V CA -0.990 61.078 62.300 -0.386 0.000 0.931 309 V CB 1.764 33.335 31.823 -0.421 0.000 1.010 309 V HN 0.770 nan 8.190 nan 0.000 0.433 310 R N 2.171 122.408 120.500 -0.439 0.000 2.589 310 R HA 0.670 5.010 4.340 0.000 0.000 0.293 310 R C -1.619 174.587 176.300 -0.157 0.000 0.963 310 R CA -0.367 55.592 56.100 -0.234 0.000 0.905 310 R CB 2.181 32.343 30.300 -0.231 0.000 1.144 310 R HN 0.757 nan 8.270 nan 0.000 0.459 311 F N 1.413 121.567 119.950 0.341 0.000 2.492 311 F HA 0.564 5.091 4.527 0.000 0.000 0.327 311 F C 0.688 176.744 175.800 0.427 0.000 1.079 311 F CA -0.717 57.438 58.000 0.259 0.000 0.967 311 F CB 1.580 40.547 39.000 -0.055 0.000 1.169 311 F HN 0.162 nan 8.300 nan 0.000 0.472 312 R N 2.596 123.393 120.500 0.495 0.000 2.561 312 R HA 0.399 4.739 4.340 0.000 0.000 0.266 312 R C -3.514 173.021 176.300 0.391 0.000 1.091 312 R CA -1.928 54.344 56.100 0.287 0.000 0.927 312 R CB 2.422 32.354 30.300 -0.614 0.000 1.240 312 R HN 0.251 nan 8.270 nan 0.000 0.449 313 P HA 0.035 nan 4.420 nan 0.000 0.263 313 P C -0.598 176.805 177.300 0.172 0.000 1.195 313 P CA 0.220 63.503 63.100 0.306 0.000 0.762 313 P CB 0.732 32.484 31.700 0.086 0.000 0.799 314 A N 3.783 126.718 122.820 0.191 0.000 2.591 314 A HA 0.005 4.325 4.320 0.000 0.000 0.244 314 A C 1.483 179.105 177.584 0.063 0.000 1.031 314 A CA 0.380 52.489 52.037 0.120 0.000 0.767 314 A CB -0.534 18.558 19.000 0.153 0.000 0.942 314 A HN 0.578 nan 8.150 nan 0.000 0.514 315 V N 1.101 121.028 119.914 0.021 0.000 3.129 315 V HA 0.149 4.269 4.120 0.000 0.000 0.259 315 V C 0.898 176.993 176.094 0.003 0.000 1.116 315 V CA 1.314 63.617 62.300 0.005 0.000 1.127 315 V CB -0.910 30.898 31.823 -0.025 0.000 0.742 315 V HN 0.943 nan 8.190 nan 0.000 0.474 316 R N -0.101 120.399 120.500 -0.001 0.000 2.754 316 R HA 0.546 4.886 4.340 0.000 0.000 0.255 316 R C -3.288 172.992 176.300 -0.034 0.000 1.723 316 R CA -1.346 54.745 56.100 -0.014 0.000 1.596 316 R CB 0.090 30.378 30.300 -0.020 0.000 1.424 316 R HN 0.256 nan 8.270 nan 0.000 0.662 317 P HA 0.241 nan 4.420 nan 0.000 0.274 317 P C -0.271 176.962 177.300 -0.112 0.000 1.231 317 P CA -0.565 62.478 63.100 -0.095 0.000 0.790 317 P CB 0.892 32.584 31.700 -0.013 0.000 0.951 318 N N 0.091 118.674 118.700 -0.195 0.000 2.439 318 N HA 0.041 4.781 4.740 0.000 0.000 0.176 318 N C -0.096 175.351 175.510 -0.106 0.000 1.029 318 N CA 0.918 53.888 53.050 -0.134 0.000 0.886 318 N CB 0.152 38.555 38.487 -0.140 0.000 1.057 318 N HN 0.477 nan 8.380 nan 0.000 0.437 319 D N 0.630 120.933 120.400 -0.161 0.000 2.326 319 D HA 0.172 4.812 4.640 0.000 0.000 0.248 319 D C -0.090 176.267 176.300 0.095 0.000 1.001 319 D CA -0.365 53.622 54.000 -0.022 0.000 0.961 319 D CB 1.533 42.348 40.800 0.025 0.000 1.183 319 D HN -0.142 nan 8.370 nan 0.000 0.502 320 Q N 0.694 120.563 119.800 0.116 0.000 2.340 320 Q HA 0.299 4.639 4.340 0.000 0.000 0.249 320 Q C -2.490 173.614 176.000 0.175 0.000 0.957 320 Q CA -1.210 54.666 55.803 0.121 0.000 0.882 320 Q CB 0.753 29.533 28.738 0.070 0.000 1.235 320 Q HN 0.017 nan 8.270 nan 0.000 0.439 321 P HA 0.152 nan 4.420 nan 0.000 0.268 321 P C -1.262 176.053 177.300 0.025 0.000 1.204 321 P CA 0.110 63.251 63.100 0.069 0.000 0.768 321 P CB 0.627 32.350 31.700 0.039 0.000 0.842 322 R N 2.790 123.280 120.500 -0.017 0.000 2.402 322 R HA 0.331 4.671 4.340 0.000 0.000 0.290 322 R C -0.277 175.994 176.300 -0.049 0.000 1.321 322 R CA -0.407 55.683 56.100 -0.016 0.000 1.283 322 R CB 0.202 30.503 30.300 0.002 0.000 1.111 322 R HN 0.437 nan 8.270 nan 0.000 0.578 323 L N 1.972 123.171 121.223 -0.040 0.000 2.483 323 L HA 0.057 4.397 4.340 0.000 0.000 0.275 323 L C 0.080 176.925 176.870 -0.042 0.000 1.220 323 L CA 0.038 54.850 54.840 -0.047 0.000 0.833 323 L CB 0.202 42.240 42.059 -0.036 0.000 1.102 323 L HN 0.659 nan 8.230 nan 0.000 0.490 324 D N 0.473 120.844 120.400 -0.048 0.000 2.971 324 D HA -0.143 4.497 4.640 0.000 0.000 0.212 324 D C -2.354 173.928 176.300 -0.030 0.000 1.243 324 D CA 0.014 53.990 54.000 -0.041 0.000 0.781 324 D CB -1.041 39.738 40.800 -0.035 0.000 0.894 324 D HN 0.334 nan 8.370 nan 0.000 0.392 325 P HA 0.022 nan 4.420 nan 0.000 0.268 325 P C -0.093 177.203 177.300 -0.007 0.000 1.205 325 P CA -0.138 62.951 63.100 -0.018 0.000 0.771 325 P CB 0.643 32.330 31.700 -0.023 0.000 0.858 326 E N 2.287 122.489 120.200 0.003 0.000 2.220 326 E HA 0.140 4.490 4.350 0.000 0.000 0.272 326 E C -0.894 175.718 176.600 0.020 0.000 1.099 326 E CA -0.366 56.041 56.400 0.011 0.000 0.907 326 E CB 0.242 29.951 29.700 0.014 0.000 1.022 326 E HN 0.110 nan 8.360 nan 0.000 0.428 327 V N 7.304 127.230 119.914 0.021 0.000 2.320 327 V HA 0.153 4.273 4.120 0.000 0.000 0.265 327 V C 1.250 177.371 176.094 0.046 0.000 1.048 327 V CA -0.199 62.118 62.300 0.029 0.000 0.865 327 V CB 0.815 32.650 31.823 0.020 0.000 1.043 327 V HN 0.746 nan 8.190 nan 0.000 0.474 328 R N 2.918 123.459 120.500 0.068 0.000 2.161 328 R HA 0.112 4.452 4.340 0.000 0.000 0.213 328 R C -0.253 176.153 176.300 0.178 0.000 1.055 328 R CA 0.741 56.898 56.100 0.095 0.000 0.996 328 R CB 0.389 30.739 30.300 0.082 0.000 0.901 328 R HN 0.623 nan 8.270 nan 0.000 0.456 329 Y N -0.643 119.653 120.300 -0.007 0.000 2.480 329 Y HA 0.271 4.821 4.550 0.000 0.000 0.329 329 Y C -1.694 174.176 175.900 -0.050 0.000 1.127 329 Y CA -1.234 56.851 58.100 -0.026 0.000 1.037 329 Y CB 1.586 40.029 38.460 -0.027 0.000 1.320 329 Y HN -0.370 nan 8.280 nan 0.000 0.446 330 V N 4.921 124.342 119.914 -0.821 0.000 2.444 330 V HA 0.385 4.505 4.120 0.000 0.000 0.294 330 V C -0.138 175.300 176.094 -1.093 0.000 1.022 330 V CA -0.831 61.050 62.300 -0.698 0.000 0.850 330 V CB 1.603 33.225 31.823 -0.335 0.000 0.992 330 V HN 0.811 nan 8.190 nan 0.000 0.426 331 S N 4.040 119.174 115.700 -0.943 0.000 2.531 331 S HA 0.215 4.685 4.470 0.000 0.000 0.279 331 S C 0.831 175.218 174.600 -0.355 0.000 1.305 331 S CA -0.293 57.498 58.200 -0.681 0.000 1.058 331 S CB 0.149 62.904 63.200 -0.740 0.000 0.899 331 S HN 0.766 nan 8.310 nan 0.000 0.493 332 N N 2.974 121.544 118.700 -0.216 0.000 2.177 332 N HA 0.061 4.801 4.740 0.000 0.000 0.218 332 N C -0.140 175.307 175.510 -0.105 0.000 1.182 332 N CA -0.145 52.809 53.050 -0.160 0.000 0.882 332 N CB 0.456 38.868 38.487 -0.125 0.000 1.052 332 N HN 0.754 nan 8.380 nan 0.000 0.519 333 E N 1.558 121.729 120.200 -0.048 0.000 2.414 333 E HA -0.003 4.347 4.350 0.000 0.000 0.263 333 E C -0.070 176.507 176.600 -0.038 0.000 1.000 333 E CA 0.078 56.474 56.400 -0.006 0.000 0.914 333 E CB 0.705 30.443 29.700 0.062 0.000 0.948 333 E HN -0.036 nan 8.360 nan 0.000 0.444 334 S N 3.199 118.875 115.700 -0.040 0.000 2.561 334 S HA -0.065 4.405 4.470 0.000 0.000 0.294 334 S C 0.651 175.234 174.600 -0.029 0.000 1.294 334 S CA -0.227 57.940 58.200 -0.055 0.000 1.055 334 S CB 0.237 63.417 63.200 -0.034 0.000 0.819 334 S HN 0.546 nan 8.310 nan 0.000 0.503 335 N N 2.885 121.560 118.700 -0.040 0.000 2.398 335 N HA 0.099 4.839 4.740 0.000 0.000 0.188 335 N C -0.450 175.068 175.510 0.014 0.000 1.122 335 N CA 0.320 53.373 53.050 0.005 0.000 0.866 335 N CB 0.260 38.765 38.487 0.029 0.000 0.970 335 N HN 0.639 nan 8.380 nan 0.000 0.462 336 Q N 0.023 119.824 119.800 0.002 0.000 2.372 336 Q HA 0.616 4.956 4.340 0.000 0.000 0.259 336 Q C 0.130 176.134 176.000 0.006 0.000 0.993 336 Q CA -0.636 55.171 55.803 0.007 0.000 0.854 336 Q CB 1.767 30.506 28.738 0.002 0.000 1.231 336 Q HN 0.209 nan 8.270 nan 0.000 0.462 337 G N 0.000 108.806 108.800 0.009 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.105 45.100 0.009 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925