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 1jj2_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 31.700 31.700 -0.001 0.000 0.726 2 Q N 0.722 120.520 119.800 -0.003 0.000 2.369 2 Q HA -0.067 4.273 4.340 0.000 0.000 0.339 2 Q C -2.246 173.752 176.000 -0.003 0.000 1.305 2 Q CA 0.363 56.163 55.803 -0.005 0.000 0.876 2 Q CB -1.445 27.289 28.738 -0.008 0.000 1.016 2 Q HN 0.330 nan 8.270 nan 0.000 0.313 3 P HA 0.105 nan 4.420 nan 0.000 0.267 3 P C -0.002 177.298 177.300 -0.001 0.000 1.200 3 P CA 0.085 63.185 63.100 0.000 0.000 0.772 3 P CB 0.690 32.391 31.700 0.002 0.000 0.855 4 S N 1.743 117.443 115.700 0.001 0.000 2.617 4 S HA 0.435 4.905 4.470 0.000 0.000 0.259 4 S C 0.166 174.768 174.600 0.003 0.000 1.301 4 S CA -0.187 58.013 58.200 0.001 0.000 0.984 4 S CB 0.205 63.406 63.200 0.002 0.000 0.954 4 S HN 0.541 nan 8.310 nan 0.000 0.572 5 R N 0.985 121.487 120.500 0.004 0.000 3.737 5 R HA 0.197 4.537 4.340 0.000 0.000 0.240 5 R C -3.352 172.954 176.300 0.010 0.000 1.044 5 R CA -1.010 55.095 56.100 0.007 0.000 1.164 5 R CB 0.024 30.328 30.300 0.007 0.000 1.244 5 R HN 0.463 nan 8.270 nan 0.000 0.537 6 P HA 0.103 nan 4.420 nan 0.000 0.267 6 P C -0.746 176.568 177.300 0.023 0.000 1.200 6 P CA -0.275 62.837 63.100 0.021 0.000 0.772 6 P CB 0.430 32.147 31.700 0.028 0.000 0.855 7 R N 1.546 122.059 120.500 0.023 0.000 2.863 7 R HA 0.213 4.553 4.340 0.000 0.000 0.273 7 R C -0.236 176.093 176.300 0.048 0.000 1.057 7 R CA 0.141 56.252 56.100 0.018 0.000 1.191 7 R CB -0.076 30.227 30.300 0.006 0.000 1.104 7 R HN 0.134 nan 8.270 nan 0.000 0.519 8 K N 1.470 121.900 120.400 0.050 0.000 2.273 8 K HA 0.370 4.690 4.320 0.000 0.000 0.287 8 K C 0.207 176.956 176.600 0.248 0.000 1.089 8 K CA 0.627 56.984 56.287 0.117 0.000 0.909 8 K CB 0.443 33.008 32.500 0.108 0.000 1.123 8 K HN 0.941 nan 8.250 nan 0.000 0.473 9 G N 1.481 110.424 108.800 0.239 0.000 2.758 9 G HA2 -0.230 3.730 3.960 0.000 0.000 0.686 9 G HA3 -0.230 3.730 3.960 0.000 0.000 0.686 9 G C -0.416 174.668 174.900 0.305 0.000 1.389 9 G CA -0.434 44.851 45.100 0.308 0.000 0.845 9 G HN 0.525 nan 8.290 nan 0.000 0.572 10 S N -0.877 114.985 115.700 0.270 0.000 2.584 10 S HA 0.528 4.998 4.470 0.000 0.000 0.273 10 S C 1.080 175.908 174.600 0.379 0.000 1.311 10 S CA -0.557 57.822 58.200 0.298 0.000 1.034 10 S CB 0.989 64.423 63.200 0.390 0.000 0.939 10 S HN 1.015 nan 8.310 nan 0.000 0.513 11 L N 4.550 125.929 121.223 0.261 0.000 2.628 11 L HA 0.387 4.727 4.340 0.000 0.000 0.229 11 L C 1.852 178.810 176.870 0.145 0.000 1.137 11 L CA 0.619 55.590 54.840 0.218 0.000 0.909 11 L CB -0.293 41.833 42.059 0.111 0.000 1.137 11 L HN 0.918 nan 8.230 nan 0.000 0.470 12 G N -2.267 106.609 108.800 0.127 0.000 3.088 12 G HA2 -0.019 3.941 3.960 0.000 0.000 0.217 12 G HA3 -0.019 3.941 3.960 0.000 0.000 0.217 12 G C 0.482 175.184 174.900 -0.330 0.000 1.159 12 G CA 0.027 45.049 45.100 -0.130 0.000 0.760 12 G HN 0.257 nan 8.290 nan 0.000 0.550 13 F N 0.968 120.903 119.950 -0.024 0.000 2.850 13 F HA 0.462 4.989 4.527 0.000 0.000 0.329 13 F C 1.138 176.876 175.800 -0.103 0.000 1.182 13 F CA -1.123 56.828 58.000 -0.082 0.000 1.270 13 F CB 0.930 39.847 39.000 -0.139 0.000 0.979 13 F HN 0.078 nan 8.300 nan 0.000 0.506 14 G N 0.355 109.214 108.800 0.100 0.000 2.667 14 G HA2 0.642 4.602 3.960 0.000 0.000 0.310 14 G HA3 0.642 4.602 3.960 0.000 0.000 0.310 14 G C -2.295 172.634 174.900 0.049 0.000 1.259 14 G CA -1.312 43.835 45.100 0.078 0.000 1.019 14 G HN -0.061 nan 8.290 nan 0.000 0.496 15 P HA 0.312 nan 4.420 nan 0.000 0.271 15 P C -0.581 176.746 177.300 0.045 0.000 1.218 15 P CA -0.528 62.621 63.100 0.082 0.000 0.780 15 P CB 1.117 32.866 31.700 0.082 0.000 0.901 16 R N 1.483 122.008 120.500 0.042 0.000 3.688 16 R HA 0.090 4.430 4.340 0.000 0.000 0.194 16 R C 0.875 177.253 176.300 0.130 0.000 1.677 16 R CA 0.111 56.155 56.100 -0.094 0.000 1.351 16 R CB -0.678 29.539 30.300 -0.137 0.000 1.338 16 R HN 0.484 nan 8.270 nan 0.000 0.731 17 K N -0.564 119.942 120.400 0.176 0.000 2.280 17 K HA 0.465 4.785 4.320 0.000 0.000 0.234 17 K C -0.526 176.242 176.600 0.280 0.000 1.028 17 K CA -0.962 55.452 56.287 0.210 0.000 0.882 17 K CB 1.387 33.966 32.500 0.132 0.000 1.194 17 K HN 0.005 nan 8.250 nan 0.000 0.458 18 R N 0.927 121.536 120.500 0.183 0.000 2.537 18 R HA 0.029 4.369 4.340 0.000 0.000 0.280 18 R C 0.035 176.453 176.300 0.197 0.000 1.058 18 R CA -0.046 56.177 56.100 0.205 0.000 1.057 18 R CB 0.930 31.327 30.300 0.160 0.000 0.973 18 R HN 0.649 nan 8.270 nan 0.000 0.438 19 S N 1.245 117.044 115.700 0.165 0.000 2.560 19 S HA -0.035 4.435 4.470 0.000 0.000 0.284 19 S C 1.166 175.811 174.600 0.075 0.000 1.327 19 S CA -0.282 57.931 58.200 0.022 0.000 1.055 19 S CB 0.985 64.045 63.200 -0.233 0.000 0.868 19 S HN 0.612 nan 8.310 nan 0.000 0.506 20 T N 3.721 118.299 114.554 0.040 0.000 2.857 20 T HA 0.054 4.404 4.350 0.000 0.000 0.266 20 T C 0.340 175.064 174.700 0.039 0.000 1.048 20 T CA 0.963 63.093 62.100 0.050 0.000 1.139 20 T CB -0.012 68.876 68.868 0.034 0.000 0.874 20 T HN 0.524 nan 8.240 nan 0.000 0.455 21 S N 0.256 115.951 115.700 -0.008 0.000 2.532 21 S HA 0.299 4.769 4.470 0.000 0.000 0.299 21 S C 0.640 175.192 174.600 -0.080 0.000 1.105 21 S CA -0.729 57.461 58.200 -0.017 0.000 1.018 21 S CB 2.505 65.689 63.200 -0.026 0.000 1.021 21 S HN 0.361 nan 8.310 nan 0.000 0.483 22 E N 2.052 122.230 120.200 -0.036 0.000 2.274 22 E HA -0.044 4.306 4.350 0.000 0.000 0.194 22 E C -0.135 176.393 176.600 -0.120 0.000 0.996 22 E CA 0.706 57.049 56.400 -0.095 0.000 0.840 22 E CB 0.274 30.008 29.700 0.056 0.000 0.772 22 E HN 0.503 nan 8.360 nan 0.000 0.491 23 T N 3.487 117.992 114.554 -0.082 0.000 2.729 23 T HA 0.231 4.581 4.350 0.000 0.000 0.296 23 T C -2.479 172.132 174.700 -0.149 0.000 0.928 23 T CA -1.512 60.526 62.100 -0.104 0.000 1.045 23 T CB 1.406 70.244 68.868 -0.049 0.000 0.902 23 T HN 0.053 nan 8.240 nan 0.000 0.500 24 P HA 0.164 nan 4.420 nan 0.000 0.269 24 P C -0.430 176.689 177.300 -0.303 0.000 1.217 24 P CA -0.360 62.557 63.100 -0.305 0.000 0.783 24 P CB 0.508 31.946 31.700 -0.438 0.000 0.898 25 R N 2.270 122.590 120.500 -0.299 0.000 2.467 25 R HA 0.343 4.683 4.340 0.000 0.000 0.299 25 R C -0.551 175.601 176.300 -0.246 0.000 1.120 25 R CA -0.595 55.384 56.100 -0.201 0.000 0.940 25 R CB -0.077 30.178 30.300 -0.074 0.000 1.161 25 R HN 0.446 nan 8.270 nan 0.000 0.506 26 F N 1.959 121.775 119.950 -0.223 0.000 2.602 26 F HA -0.057 4.470 4.527 0.000 0.000 0.367 26 F C 1.858 177.404 175.800 -0.423 0.000 1.126 26 F CA 0.439 58.185 58.000 -0.423 0.000 1.321 26 F CB 0.634 39.131 39.000 -0.838 0.000 1.094 26 F HN 0.549 nan 8.300 nan 0.000 0.594 27 N N -0.483 118.129 118.700 -0.147 0.000 2.214 27 N HA 0.201 4.941 4.740 0.000 0.000 0.214 27 N C -0.754 174.628 175.510 -0.214 0.000 1.132 27 N CA -0.195 52.767 53.050 -0.148 0.000 0.856 27 N CB 0.600 39.039 38.487 -0.081 0.000 1.020 27 N HN 0.324 nan 8.380 nan 0.000 0.509 28 S N -0.602 114.855 115.700 -0.404 0.000 2.550 28 S HA 0.450 4.920 4.470 0.000 0.000 0.270 28 S C -1.934 172.282 174.600 -0.639 0.000 1.145 28 S CA -0.787 57.194 58.200 -0.364 0.000 0.852 28 S CB 0.916 64.010 63.200 -0.175 0.000 1.119 28 S HN 0.338 nan 8.310 nan 0.000 0.465 29 W N 1.179 122.444 121.300 -0.058 0.000 2.882 29 W HA 0.561 5.221 4.660 0.000 0.000 0.345 29 W C -2.554 173.918 176.519 -0.078 0.000 1.125 29 W CA -1.877 55.412 57.345 -0.094 0.000 1.167 29 W CB 0.201 29.616 29.460 -0.075 0.000 1.431 29 W HN 0.420 nan 8.180 nan 0.000 0.543 30 P HA 0.078 nan 4.420 nan 0.000 0.272 30 P C -0.270 177.075 177.300 0.075 0.000 1.254 30 P CA -0.245 62.909 63.100 0.090 0.000 0.795 30 P CB 0.448 32.187 31.700 0.066 0.000 1.022 31 S N -0.678 115.043 115.700 0.036 0.000 2.610 31 S HA 0.211 4.681 4.470 0.000 0.000 0.273 31 S C -0.128 174.472 174.600 0.001 0.000 1.274 31 S CA -0.762 57.450 58.200 0.020 0.000 1.023 31 S CB 0.339 63.546 63.200 0.011 0.000 0.962 31 S HN 0.275 nan 8.310 nan 0.000 0.523 32 D N 2.333 122.728 120.400 -0.008 0.000 2.541 32 D HA 0.142 4.782 4.640 0.000 0.000 0.231 32 D C 0.120 176.405 176.300 -0.025 0.000 1.163 32 D CA 0.215 54.200 54.000 -0.025 0.000 1.077 32 D CB 0.177 40.960 40.800 -0.028 0.000 1.110 32 D HN 0.544 nan 8.370 nan 0.000 0.499 33 D N 0.872 121.256 120.400 -0.028 0.000 2.589 33 D HA 0.042 4.682 4.640 0.000 0.000 0.262 33 D C 1.492 177.769 176.300 -0.039 0.000 1.410 33 D CA 0.146 54.130 54.000 -0.027 0.000 1.044 33 D CB 0.273 41.060 40.800 -0.022 0.000 1.016 33 D HN 0.299 nan 8.370 nan 0.000 0.349 34 G N 0.360 109.132 108.800 -0.046 0.000 2.379 34 G HA2 -0.040 3.920 3.960 0.000 0.000 0.287 34 G HA3 -0.040 3.920 3.960 0.000 0.000 0.287 34 G C 0.156 175.011 174.900 -0.076 0.000 1.422 34 G CA -0.164 44.901 45.100 -0.059 0.000 1.081 34 G HN 0.286 nan 8.290 nan 0.000 0.569 35 Q N 0.273 120.015 119.800 -0.097 0.000 2.454 35 Q HA 0.190 4.530 4.340 0.000 0.000 0.247 35 Q C -2.159 173.744 176.000 -0.162 0.000 1.028 35 Q CA -1.201 54.523 55.803 -0.131 0.000 0.910 35 Q CB 0.236 28.883 28.738 -0.153 0.000 1.276 35 Q HN 0.203 nan 8.270 nan 0.000 0.489 36 P HA 0.082 nan 4.420 nan 0.000 0.266 36 P C -0.733 176.427 177.300 -0.233 0.000 1.195 36 P CA 0.331 63.312 63.100 -0.197 0.000 0.768 36 P CB 0.534 32.100 31.700 -0.223 0.000 0.838 37 G N 0.724 109.517 108.800 -0.011 0.000 2.556 37 G HA2 0.339 4.299 3.960 0.000 0.000 0.294 37 G HA3 0.339 4.299 3.960 0.000 0.000 0.294 37 G C -1.297 173.598 174.900 -0.008 0.000 1.516 37 G CA -0.597 44.535 45.100 0.054 0.000 0.824 37 G HN 0.322 nan 8.290 nan 0.000 0.535 38 V N 1.015 120.915 119.914 -0.024 0.000 2.673 38 V HA 0.093 4.213 4.120 0.000 0.000 0.303 38 V C 0.924 176.977 176.094 -0.069 0.000 1.046 38 V CA 0.541 62.793 62.300 -0.080 0.000 1.126 38 V CB 1.276 33.057 31.823 -0.070 0.000 0.934 38 V HN 0.755 nan 8.190 nan 0.000 0.487 39 Q N 3.169 122.916 119.800 -0.089 0.000 2.399 39 Q HA 0.473 4.813 4.340 0.000 0.000 0.307 39 Q C 0.525 176.652 176.000 0.213 0.000 0.933 39 Q CA 0.082 55.881 55.803 -0.006 0.000 0.995 39 Q CB 0.866 29.593 28.738 -0.018 0.000 1.191 39 Q HN 0.993 nan 8.270 nan 0.000 0.426 40 G N 0.197 109.172 108.800 0.293 0.000 2.338 40 G HA2 0.426 4.386 3.960 0.000 0.000 0.295 40 G HA3 0.426 4.386 3.960 0.000 0.000 0.295 40 G C -2.208 173.119 174.900 0.712 0.000 1.461 40 G CA -0.607 44.836 45.100 0.571 0.000 0.817 40 G HN 0.094 nan 8.290 nan 0.000 0.556 41 F N -0.414 119.872 119.950 0.560 0.000 2.817 41 F HA 0.837 5.364 4.527 0.000 0.000 0.317 41 F C -0.649 175.408 175.800 0.427 0.000 1.168 41 F CA 0.077 58.334 58.000 0.429 0.000 0.911 41 F CB 1.680 40.910 39.000 0.384 0.000 1.337 41 F HN 1.302 nan 8.300 nan 0.000 0.464 42 A N 0.834 123.492 122.820 -0.270 0.000 2.527 42 A HA 0.983 5.303 4.320 0.000 0.000 0.293 42 A C -0.924 176.581 177.584 -0.131 0.000 1.117 42 A CA -0.208 51.762 52.037 -0.112 0.000 0.723 42 A CB 1.629 20.477 19.000 -0.252 0.000 1.313 42 A HN 1.660 nan 8.150 nan 0.000 0.411 43 G N -1.325 107.412 108.800 -0.105 0.000 2.600 43 G HA2 0.570 4.530 3.960 0.000 0.000 0.293 43 G HA3 0.570 4.530 3.960 0.000 0.000 0.293 43 G C -2.194 172.508 174.900 -0.330 0.000 1.408 43 G CA -0.444 44.626 45.100 -0.050 0.000 0.782 43 G HN 0.594 nan 8.290 nan 0.000 0.482 44 Y N 0.503 120.843 120.300 0.065 0.000 2.341 44 Y HA 0.512 5.062 4.550 0.000 0.000 0.338 44 Y C 0.714 176.588 175.900 -0.044 0.000 0.965 44 Y CA -0.747 57.372 58.100 0.031 0.000 1.108 44 Y CB 2.189 40.707 38.460 0.096 0.000 1.180 44 Y HN 0.497 nan 8.280 nan 0.000 0.458 45 K N 1.677 122.080 120.400 0.005 0.000 2.436 45 K HA 0.365 4.685 4.320 0.000 0.000 0.275 45 K C 0.208 176.522 176.600 -0.477 0.000 0.999 45 K CA 0.697 56.879 56.287 -0.174 0.000 0.980 45 K CB 0.648 33.062 32.500 -0.144 0.000 0.919 45 K HN 0.929 nan 8.250 nan 0.000 0.484 46 A N 3.187 125.538 122.820 -0.782 0.000 1.964 46 A HA 0.440 4.760 4.320 0.000 0.000 0.198 46 A C 0.612 177.522 177.584 -1.123 0.000 1.599 46 A CA 0.869 51.946 52.037 -1.600 0.000 0.968 46 A CB 0.402 18.490 19.000 -1.520 0.000 1.029 46 A HN 0.882 nan 8.150 nan 0.000 0.508 47 G N -1.537 106.747 108.800 -0.860 0.000 2.336 47 G HA2 0.451 4.411 3.960 0.000 0.000 0.286 47 G HA3 0.451 4.411 3.960 0.000 0.000 0.286 47 G C -1.381 173.370 174.900 -0.248 0.000 1.269 47 G CA -0.458 44.362 45.100 -0.466 0.000 0.873 47 G HN 0.230 nan 8.290 nan 0.000 0.494 48 M N 0.502 120.140 119.600 0.064 0.000 2.572 48 M HA 0.722 5.202 4.480 0.000 0.000 0.299 48 M C -0.051 176.383 176.300 0.224 0.000 1.205 48 M CA -0.663 54.700 55.300 0.105 0.000 0.876 48 M CB 2.807 35.442 32.600 0.058 0.000 1.728 48 M HN 1.071 nan 8.290 nan 0.000 0.458 49 T N -2.749 111.905 114.554 0.166 0.000 2.665 49 T HA 0.618 4.968 4.350 0.000 0.000 0.303 49 T C -1.298 173.508 174.700 0.176 0.000 1.334 49 T CA -1.010 61.191 62.100 0.168 0.000 1.011 49 T CB 1.649 70.550 68.868 0.056 0.000 1.573 49 T HN 0.807 nan 8.240 nan 0.000 0.492 50 H N -1.127 117.932 119.070 -0.019 0.000 2.771 50 H HA 0.889 5.445 4.556 0.000 0.000 0.367 50 H C -1.316 173.977 175.328 -0.059 0.000 1.172 50 H CA -1.328 54.710 56.048 -0.016 0.000 1.186 50 H CB 1.350 31.118 29.762 0.010 0.000 1.790 50 H HN 0.711 nan 8.280 nan 0.000 0.556 51 V N 1.056 120.966 119.914 -0.007 0.000 3.007 51 V HA 0.433 4.553 4.120 0.000 0.000 0.311 51 V C -1.136 174.983 176.094 0.042 0.000 1.120 51 V CA -0.755 61.493 62.300 -0.087 0.000 0.980 51 V CB 2.232 34.020 31.823 -0.058 0.000 1.033 51 V HN 0.651 nan 8.190 nan 0.000 0.429 52 V N 6.638 126.597 119.914 0.075 0.000 2.407 52 V HA 0.547 4.667 4.120 0.000 0.000 0.278 52 V C -0.326 175.818 176.094 0.083 0.000 1.037 52 V CA -0.392 61.982 62.300 0.123 0.000 0.900 52 V CB 1.133 33.066 31.823 0.183 0.000 0.983 52 V HN 0.655 nan 8.190 nan 0.000 0.459 53 L N 4.751 126.015 121.223 0.068 0.000 2.301 53 L HA 0.624 4.964 4.340 0.000 0.000 0.264 53 L C -0.153 176.744 176.870 0.045 0.000 1.016 53 L CA -0.534 54.336 54.840 0.050 0.000 0.821 53 L CB 2.205 44.289 42.059 0.040 0.000 1.346 53 L HN 0.362 nan 8.230 nan 0.000 0.429 54 V N 2.137 122.073 119.914 0.036 0.000 2.406 54 V HA 0.255 4.375 4.120 0.000 0.000 0.272 54 V C 0.441 176.552 176.094 0.029 0.000 1.043 54 V CA -0.920 61.398 62.300 0.031 0.000 0.915 54 V CB 1.006 32.844 31.823 0.025 0.000 0.988 54 V HN 0.706 nan 8.190 nan 0.000 0.466 55 N N 4.185 122.903 118.700 0.030 0.000 2.332 55 N HA -0.116 4.624 4.740 0.000 0.000 0.274 55 N C 0.768 176.294 175.510 0.028 0.000 1.351 55 N CA 0.540 53.608 53.050 0.031 0.000 0.875 55 N CB 0.564 39.069 38.487 0.029 0.000 1.140 55 N HN 0.804 nan 8.380 nan 0.000 0.489 56 D N 2.628 123.045 120.400 0.030 0.000 2.327 56 D HA -0.071 4.569 4.640 0.000 0.000 0.205 56 D C -0.219 176.101 176.300 0.033 0.000 0.989 56 D CA 0.166 54.182 54.000 0.027 0.000 0.873 56 D CB 0.315 41.129 40.800 0.023 0.000 0.955 56 D HN 0.645 nan 8.370 nan 0.000 0.515 57 E N 1.877 122.101 120.200 0.039 0.000 2.383 57 E HA -0.018 4.332 4.350 0.000 0.000 0.257 57 E C -1.511 175.108 176.600 0.033 0.000 1.079 57 E CA -1.255 55.171 56.400 0.043 0.000 0.934 57 E CB 1.278 31.005 29.700 0.045 0.000 0.978 57 E HN 0.142 nan 8.360 nan 0.000 0.462 58 P HA -0.134 nan 4.420 nan 0.000 0.225 58 P C 0.105 177.418 177.300 0.022 0.000 1.148 58 P CA 0.981 64.096 63.100 0.024 0.000 0.779 58 P CB 0.390 32.105 31.700 0.024 0.000 0.780 59 N N -0.664 118.050 118.700 0.024 0.000 2.236 59 N HA 0.013 4.753 4.740 0.000 0.000 0.196 59 N C 0.497 176.019 175.510 0.020 0.000 1.114 59 N CA 0.214 53.276 53.050 0.020 0.000 0.859 59 N CB 0.286 38.785 38.487 0.019 0.000 0.982 59 N HN 0.080 nan 8.380 nan 0.000 0.493 60 S N 1.695 117.408 115.700 0.022 0.000 2.513 60 S HA 0.292 4.762 4.470 0.000 0.000 0.276 60 S C -1.777 172.834 174.600 0.019 0.000 1.254 60 S CA -1.299 56.914 58.200 0.022 0.000 1.053 60 S CB 1.438 64.654 63.200 0.026 0.000 0.958 60 S HN -0.107 nan 8.310 nan 0.000 0.491 61 P HA 0.056 nan 4.420 nan 0.000 0.236 61 P C 0.402 177.711 177.300 0.016 0.000 1.172 61 P CA 0.750 63.859 63.100 0.015 0.000 0.759 61 P CB 0.093 31.801 31.700 0.013 0.000 0.843 62 R N -0.514 119.997 120.500 0.018 0.000 2.437 62 R HA 0.094 4.434 4.340 0.000 0.000 0.257 62 R C 0.394 176.706 176.300 0.021 0.000 0.927 62 R CA -0.187 55.924 56.100 0.019 0.000 1.078 62 R CB 0.052 30.365 30.300 0.021 0.000 1.161 62 R HN 0.335 nan 8.270 nan 0.000 0.529 63 E N 0.633 120.845 120.200 0.021 0.000 2.585 63 E HA -0.002 4.348 4.350 0.000 0.000 0.252 63 E C 0.750 177.361 176.600 0.019 0.000 0.981 63 E CA 0.997 57.410 56.400 0.021 0.000 0.943 63 E CB 0.285 29.997 29.700 0.020 0.000 0.923 63 E HN 0.279 nan 8.360 nan 0.000 0.486 64 G N 3.445 112.257 108.800 0.020 0.000 2.213 64 G HA2 -0.257 3.703 3.960 0.000 0.000 0.226 64 G HA3 -0.257 3.703 3.960 0.000 0.000 0.226 64 G C 0.216 175.127 174.900 0.019 0.000 0.992 64 G CA 0.116 45.227 45.100 0.018 0.000 0.632 64 G HN 0.515 nan 8.290 nan 0.000 0.511 65 M N 1.094 120.707 119.600 0.021 0.000 2.368 65 M HA 0.444 4.924 4.480 0.000 0.000 0.311 65 M C 0.518 176.835 176.300 0.028 0.000 1.168 65 M CA -0.744 54.569 55.300 0.023 0.000 1.044 65 M CB 0.665 33.277 32.600 0.021 0.000 1.506 65 M HN 0.034 nan 8.290 nan 0.000 0.475 66 E N 1.804 122.022 120.200 0.030 0.000 2.438 66 E HA 0.067 4.417 4.350 0.000 0.000 0.261 66 E C -0.822 175.805 176.600 0.044 0.000 1.103 66 E CA 0.502 56.925 56.400 0.039 0.000 0.959 66 E CB 0.574 30.297 29.700 0.038 0.000 0.958 66 E HN 0.494 nan 8.360 nan 0.000 0.447 67 E N 0.098 120.333 120.200 0.057 0.000 2.506 67 E HA 0.122 4.472 4.350 0.000 0.000 0.308 67 E C -1.570 175.076 176.600 0.078 0.000 0.931 67 E CA -0.205 56.230 56.400 0.059 0.000 0.800 67 E CB 1.125 30.855 29.700 0.049 0.000 1.292 67 E HN 0.254 nan 8.360 nan 0.000 0.401 68 T N 2.415 117.021 114.554 0.086 0.000 2.794 68 T HA 0.400 4.750 4.350 0.000 0.000 0.296 68 T C -0.452 174.305 174.700 0.095 0.000 0.949 68 T CA -0.285 61.886 62.100 0.118 0.000 1.101 68 T CB 0.874 69.816 68.868 0.123 0.000 0.905 68 T HN 0.163 nan 8.240 nan 0.000 0.516 69 V N 6.423 126.402 119.914 0.109 0.000 2.638 69 V HA 0.390 4.510 4.120 0.000 0.000 0.306 69 V C -2.448 173.707 176.094 0.100 0.000 1.052 69 V CA -2.280 60.070 62.300 0.084 0.000 0.885 69 V CB 2.085 33.947 31.823 0.064 0.000 0.999 69 V HN 0.655 nan 8.190 nan 0.000 0.424 70 P HA 0.436 nan 4.420 nan 0.000 0.275 70 P C -1.101 176.236 177.300 0.062 0.000 1.227 70 P CA -0.131 63.016 63.100 0.078 0.000 0.781 70 P CB 1.042 32.770 31.700 0.046 0.000 0.906 71 V N 2.351 122.301 119.914 0.060 0.000 2.971 71 V HA 0.408 4.528 4.120 0.000 0.000 0.309 71 V C -0.286 175.820 176.094 0.020 0.000 1.130 71 V CA -0.455 61.867 62.300 0.037 0.000 0.964 71 V CB 2.635 34.476 31.823 0.029 0.000 1.029 71 V HN 0.408 nan 8.190 nan 0.000 0.427 72 T N 2.928 117.481 114.554 -0.000 0.000 2.758 72 T HA 0.472 4.822 4.350 0.000 0.000 0.285 72 T C -0.298 174.361 174.700 -0.069 0.000 0.981 72 T CA -0.306 61.766 62.100 -0.047 0.000 0.965 72 T CB 1.366 70.204 68.868 -0.050 0.000 0.927 72 T HN 0.379 nan 8.240 nan 0.000 0.448 73 V N 5.770 125.583 119.914 -0.169 0.000 2.455 73 V HA 0.351 4.471 4.120 0.000 0.000 0.273 73 V C 0.152 176.117 176.094 -0.216 0.000 1.045 73 V CA -0.277 61.902 62.300 -0.202 0.000 0.976 73 V CB 0.238 31.839 31.823 -0.369 0.000 0.993 73 V HN 0.766 nan 8.190 nan 0.000 0.475 74 I N 4.403 124.952 120.570 -0.035 0.000 2.418 74 I HA 0.347 4.517 4.170 0.000 0.000 0.287 74 I C 0.271 176.461 176.117 0.121 0.000 1.008 74 I CA -0.505 60.812 61.300 0.028 0.000 1.104 74 I CB 1.838 39.947 38.000 0.182 0.000 1.264 74 I HN 0.587 nan 8.210 nan 0.000 0.438 75 E N 4.947 125.221 120.200 0.124 0.000 2.265 75 E HA 0.108 4.458 4.350 0.000 0.000 0.272 75 E C -0.126 176.622 176.600 0.247 0.000 1.067 75 E CA 0.048 56.576 56.400 0.213 0.000 0.900 75 E CB 0.626 30.477 29.700 0.250 0.000 1.017 75 E HN 0.544 nan 8.360 nan 0.000 0.431 76 T N 1.023 115.714 114.554 0.228 0.000 3.377 76 T HA 0.324 4.674 4.350 0.000 0.000 0.270 76 T C -2.528 172.345 174.700 0.289 0.000 1.586 76 T CA -2.073 60.193 62.100 0.277 0.000 1.487 76 T CB 0.356 69.360 68.868 0.228 0.000 0.994 76 T HN 0.101 nan 8.240 nan 0.000 0.689 77 P HA 0.292 nan 4.420 nan 0.000 0.274 77 P C -2.546 174.886 177.300 0.220 0.000 1.260 77 P CA -1.275 61.926 63.100 0.168 0.000 0.793 77 P CB -0.385 31.389 31.700 0.123 0.000 1.048 78 P HA 0.163 nan 4.420 nan 0.000 0.271 78 P C -0.282 176.992 177.300 -0.043 0.000 1.218 78 P CA 0.654 63.826 63.100 0.119 0.000 0.780 78 P CB 0.330 32.050 31.700 0.032 0.000 0.901 79 M N 2.001 121.474 119.600 -0.212 0.000 2.840 79 M HA 0.532 5.012 4.480 0.000 0.000 0.283 79 M C 0.193 176.325 176.300 -0.281 0.000 1.136 79 M CA -0.702 54.358 55.300 -0.399 0.000 0.857 79 M CB 1.558 33.798 32.600 -0.599 0.000 1.644 79 M HN 0.101 nan 8.290 nan 0.000 0.520 80 R N 0.169 120.545 120.500 -0.206 0.000 2.518 80 R HA 0.489 4.829 4.340 0.000 0.000 0.296 80 R C -1.363 174.994 176.300 0.096 0.000 1.080 80 R CA -0.526 55.573 56.100 -0.002 0.000 0.922 80 R CB 1.789 32.019 30.300 -0.117 0.000 1.184 80 R HN 0.795 nan 8.270 nan 0.000 0.445 81 A N 3.077 125.980 122.820 0.138 0.000 2.457 81 A HA 0.201 4.521 4.320 0.000 0.000 0.298 81 A C 0.977 178.536 177.584 -0.043 0.000 1.288 81 A CA -0.317 51.700 52.037 -0.033 0.000 0.956 81 A CB 0.200 19.066 19.000 -0.224 0.000 1.135 81 A HN 0.558 nan 8.150 nan 0.000 0.535 82 V N 1.478 121.374 119.914 -0.031 0.000 3.623 82 V HA 0.381 4.501 4.120 0.000 0.000 0.271 82 V C 1.021 176.874 176.094 -0.403 0.000 1.248 82 V CA 1.417 63.699 62.300 -0.030 0.000 1.156 82 V CB -1.483 30.483 31.823 0.239 0.000 0.870 82 V HN 1.151 nan 8.190 nan 0.000 0.453 83 A N 0.115 122.618 122.820 -0.528 0.000 2.583 83 A HA 0.614 4.934 4.320 0.000 0.000 0.292 83 A C -1.874 175.450 177.584 -0.433 0.000 1.045 83 A CA -0.369 51.228 52.037 -0.733 0.000 0.672 83 A CB 1.326 19.222 19.000 -1.841 0.000 1.283 83 A HN -0.004 nan 8.150 nan 0.000 0.419 84 L N 1.842 122.879 121.223 -0.310 0.000 2.316 84 L HA 0.658 4.998 4.340 0.000 0.000 0.280 84 L C -0.010 176.780 176.870 -0.132 0.000 1.006 84 L CA -0.299 54.431 54.840 -0.184 0.000 0.836 84 L CB 0.953 42.935 42.059 -0.128 0.000 1.221 84 L HN 0.976 nan 8.230 nan 0.000 0.418 85 R N 4.380 124.815 120.500 -0.107 0.000 2.404 85 R HA 0.767 5.107 4.340 0.000 0.000 0.291 85 R C -1.015 175.248 176.300 -0.063 0.000 1.025 85 R CA -0.266 55.779 56.100 -0.091 0.000 0.991 85 R CB 1.492 31.735 30.300 -0.095 0.000 1.053 85 R HN 0.789 nan 8.270 nan 0.000 0.479 86 A N 4.028 126.782 122.820 -0.111 0.000 2.342 86 A HA 0.515 4.835 4.320 0.000 0.000 0.323 86 A C -1.674 175.825 177.584 -0.143 0.000 1.125 86 A CA -0.600 51.412 52.037 -0.043 0.000 0.785 86 A CB 0.785 19.777 19.000 -0.014 0.000 1.221 86 A HN 0.714 nan 8.150 nan 0.000 0.463 87 Y N 0.490 120.794 120.300 0.007 0.000 2.457 87 Y HA 0.505 5.055 4.550 0.000 0.000 0.333 87 Y C 0.613 176.530 175.900 0.028 0.000 1.119 87 Y CA -0.435 57.680 58.100 0.024 0.000 1.143 87 Y CB 1.751 40.226 38.460 0.026 0.000 1.230 87 Y HN 0.797 nan 8.280 nan 0.000 0.469 88 E N 0.687 120.997 120.200 0.183 0.000 2.238 88 E HA 0.368 4.718 4.350 0.000 0.000 0.267 88 E C -1.633 175.047 176.600 0.133 0.000 0.887 88 E CA -1.079 55.398 56.400 0.128 0.000 0.769 88 E CB 1.493 31.246 29.700 0.089 0.000 1.187 88 E HN 0.377 nan 8.360 nan 0.000 0.416 89 D N 2.593 123.055 120.400 0.104 0.000 2.351 89 D HA 0.201 4.841 4.640 0.000 0.000 0.251 89 D C -0.152 176.200 176.300 0.087 0.000 1.137 89 D CA 0.369 54.422 54.000 0.088 0.000 0.879 89 D CB 1.619 42.457 40.800 0.063 0.000 1.181 89 D HN 0.627 nan 8.370 nan 0.000 0.448 90 T N -1.385 113.226 114.554 0.094 0.000 2.841 90 T HA 0.434 4.784 4.350 0.000 0.000 0.296 90 T C -2.360 172.371 174.700 0.051 0.000 1.166 90 T CA -1.665 60.500 62.100 0.107 0.000 1.007 90 T CB 1.757 70.738 68.868 0.188 0.000 1.253 90 T HN -0.146 nan 8.240 nan 0.000 0.511 91 P HA 0.079 nan 4.420 nan 0.000 0.229 91 P C -0.308 176.662 177.300 -0.550 0.000 1.150 91 P CA 0.861 63.780 63.100 -0.301 0.000 0.765 91 P CB -0.245 31.207 31.700 -0.412 0.000 0.783 92 Y N -1.464 118.856 120.300 0.034 0.000 2.734 92 Y HA 0.494 5.044 4.550 0.000 0.000 0.278 92 Y C 1.528 177.454 175.900 0.043 0.000 1.108 92 Y CA -0.053 58.069 58.100 0.036 0.000 1.211 92 Y CB 0.039 38.520 38.460 0.036 0.000 1.182 92 Y HN -0.065 nan 8.280 nan 0.000 0.547 93 G N 0.569 109.433 108.800 0.108 0.000 2.615 93 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 93 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 93 G C -0.697 174.279 174.900 0.126 0.000 1.339 93 G CA -1.002 44.157 45.100 0.098 0.000 0.884 93 G HN 0.202 nan 8.290 nan 0.000 0.559 94 Q N 0.176 120.051 119.800 0.124 0.000 2.259 94 Q HA 0.648 4.988 4.340 0.000 0.000 0.246 94 Q C 0.297 176.455 176.000 0.264 0.000 0.920 94 Q CA -0.072 55.839 55.803 0.180 0.000 0.895 94 Q CB 1.262 30.072 28.738 0.120 0.000 1.220 94 Q HN 0.527 nan 8.270 nan 0.000 0.439 95 R N 1.920 122.598 120.500 0.296 0.000 2.673 95 R HA 0.405 4.745 4.340 0.000 0.000 0.281 95 R C -2.748 173.603 176.300 0.085 0.000 0.991 95 R CA -2.260 53.970 56.100 0.217 0.000 0.896 95 R CB 1.726 32.101 30.300 0.125 0.000 1.201 95 R HN 0.388 nan 8.270 nan 0.000 0.457 96 P HA -0.006 nan 4.420 nan 0.000 0.264 96 P C 0.046 177.236 177.300 -0.183 0.000 1.193 96 P CA 0.204 63.037 63.100 -0.444 0.000 0.763 96 P CB 0.768 32.262 31.700 -0.343 0.000 0.810 97 L N 2.475 123.594 121.223 -0.173 0.000 2.194 97 L HA 0.151 4.492 4.340 0.000 0.000 0.197 97 L C 0.479 177.328 176.870 -0.035 0.000 1.106 97 L CA 1.458 56.263 54.840 -0.057 0.000 0.785 97 L CB 0.178 42.224 42.059 -0.022 0.000 0.960 97 L HN 0.428 nan 8.230 nan 0.000 0.465 98 T N -1.965 112.568 114.554 -0.035 0.000 2.711 98 T HA 0.444 4.794 4.350 0.000 0.000 0.302 98 T C -1.518 173.205 174.700 0.039 0.000 1.373 98 T CA -0.800 61.316 62.100 0.027 0.000 1.000 98 T CB 2.294 71.199 68.868 0.062 0.000 1.483 98 T HN 0.028 nan 8.240 nan 0.000 0.499 99 E N -0.077 120.206 120.200 0.139 0.000 2.356 99 E HA 0.618 4.968 4.350 0.000 0.000 0.275 99 E C -1.594 175.189 176.600 0.304 0.000 0.904 99 E CA -0.908 55.588 56.400 0.160 0.000 0.757 99 E CB 2.746 32.595 29.700 0.248 0.000 1.232 99 E HN 0.328 nan 8.360 nan 0.000 0.442 100 V N 2.554 122.571 119.914 0.172 0.000 2.334 100 V HA 0.363 4.483 4.120 0.000 0.000 0.281 100 V C -0.931 175.265 176.094 0.170 0.000 1.016 100 V CA -0.696 61.780 62.300 0.293 0.000 0.832 100 V CB 0.060 31.953 31.823 0.117 0.000 0.999 100 V HN 0.593 nan 8.190 nan 0.000 0.439 101 W N 2.748 124.191 121.300 0.239 0.000 2.492 101 W HA 0.718 5.378 4.660 0.000 0.000 0.373 101 W C 0.959 177.589 176.519 0.185 0.000 1.323 101 W CA -0.245 57.179 57.345 0.131 0.000 1.406 101 W CB 1.221 30.658 29.460 -0.038 0.000 1.398 101 W HN 0.620 nan 8.180 nan 0.000 0.671 102 T N -2.985 111.797 114.554 0.380 0.000 2.780 102 T HA 0.388 4.738 4.350 0.000 0.000 0.263 102 T C -0.100 174.545 174.700 -0.092 0.000 0.993 102 T CA -0.394 61.757 62.100 0.084 0.000 1.010 102 T CB 1.188 70.008 68.868 -0.079 0.000 1.642 102 T HN 0.431 nan 8.240 nan 0.000 0.587 103 D N -0.909 119.269 120.400 -0.370 0.000 2.415 103 D HA 0.114 4.754 4.640 0.000 0.000 0.269 103 D C -0.099 175.752 176.300 -0.748 0.000 1.099 103 D CA -0.048 53.689 54.000 -0.438 0.000 0.865 103 D CB 0.511 41.244 40.800 -0.112 0.000 1.359 103 D HN 0.613 nan 8.370 nan 0.000 0.506 104 E N 0.919 120.764 120.200 -0.593 0.000 2.070 104 E HA 0.309 4.659 4.350 0.000 0.000 0.282 104 E C -0.812 175.537 176.600 -0.418 0.000 1.104 104 E CA 0.023 56.208 56.400 -0.358 0.000 0.876 104 E CB 0.521 30.134 29.700 -0.144 0.000 1.055 104 E HN 0.056 nan 8.360 nan 0.000 0.401 105 F N 0.858 120.888 119.950 0.133 0.000 2.522 105 F HA 0.193 4.720 4.527 0.000 0.000 0.324 105 F C 0.792 176.695 175.800 0.171 0.000 1.077 105 F CA -1.158 56.942 58.000 0.167 0.000 0.944 105 F CB 1.227 40.303 39.000 0.127 0.000 1.175 105 F HN 0.428 nan 8.300 nan 0.000 0.468 106 H N 1.530 120.810 119.070 0.349 0.000 2.848 106 H HA -0.014 4.542 4.556 0.000 0.000 0.341 106 H C 1.252 176.684 175.328 0.172 0.000 1.060 106 H CA 0.601 56.793 56.048 0.241 0.000 1.444 106 H CB 1.491 31.438 29.762 0.309 0.000 1.446 106 H HN 0.898 nan 8.280 nan 0.000 0.583 107 S N 3.249 118.699 115.700 -0.417 0.000 2.421 107 S HA -0.257 4.213 4.470 0.000 0.000 0.239 107 S C 0.793 175.265 174.600 -0.212 0.000 1.054 107 S CA 1.969 59.995 58.200 -0.291 0.000 1.035 107 S CB -0.128 62.888 63.200 -0.307 0.000 0.840 107 S HN 0.828 nan 8.310 nan 0.000 0.475 108 E N 0.005 120.051 120.200 -0.256 0.000 2.736 108 E HA 0.341 4.691 4.350 0.000 0.000 0.208 108 E C 0.583 177.203 176.600 0.034 0.000 0.996 108 E CA -0.231 56.142 56.400 -0.043 0.000 1.104 108 E CB 0.605 30.307 29.700 0.004 0.000 1.111 108 E HN 0.358 nan 8.360 nan 0.000 0.455 109 L N 1.683 122.914 121.223 0.013 0.000 2.395 109 L HA -0.044 4.296 4.340 0.000 0.000 0.218 109 L C 1.513 178.322 176.870 -0.102 0.000 1.130 109 L CA 1.456 56.247 54.840 -0.082 0.000 0.826 109 L CB 0.079 42.063 42.059 -0.125 0.000 0.941 109 L HN 0.135 nan 8.230 nan 0.000 0.451 110 D N -1.387 118.961 120.400 -0.086 0.000 2.336 110 D HA -0.150 4.490 4.640 0.000 0.000 0.229 110 D C 1.655 177.917 176.300 -0.062 0.000 1.061 110 D CA 0.222 54.164 54.000 -0.095 0.000 0.875 110 D CB -0.172 40.574 40.800 -0.090 0.000 0.904 110 D HN 0.373 nan 8.370 nan 0.000 0.525 111 R N -0.409 120.067 120.500 -0.041 0.000 2.276 111 R HA 0.105 4.445 4.340 0.000 0.000 0.196 111 R C 1.159 177.447 176.300 -0.021 0.000 0.961 111 R CA 0.806 56.893 56.100 -0.022 0.000 1.024 111 R CB 0.438 30.737 30.300 -0.001 0.000 0.940 111 R HN 0.147 nan 8.270 nan 0.000 0.480 112 T N -0.497 114.037 114.554 -0.033 0.000 3.125 112 T HA 0.271 4.622 4.350 0.000 0.000 0.252 112 T C 0.416 175.091 174.700 -0.042 0.000 0.981 112 T CA 0.047 62.132 62.100 -0.024 0.000 1.069 112 T CB 0.455 69.317 68.868 -0.010 0.000 1.091 112 T HN -0.090 nan 8.240 nan 0.000 0.460 113 L N 1.574 122.753 121.223 -0.074 0.000 2.332 113 L HA 0.550 4.890 4.340 0.000 0.000 0.269 113 L C -0.645 176.135 176.870 -0.150 0.000 1.016 113 L CA -1.048 53.728 54.840 -0.106 0.000 0.809 113 L CB 0.885 42.870 42.059 -0.122 0.000 1.280 113 L HN -0.018 nan 8.230 nan 0.000 0.447 114 D N 1.661 121.956 120.400 -0.175 0.000 2.494 114 D HA 0.196 4.836 4.640 0.000 0.000 0.217 114 D C -0.246 175.879 176.300 -0.291 0.000 1.153 114 D CA -0.118 53.770 54.000 -0.187 0.000 0.954 114 D CB 1.097 41.803 40.800 -0.156 0.000 1.034 114 D HN 0.074 nan 8.370 nan 0.000 0.518 115 V N 3.684 123.396 119.914 -0.336 0.000 2.720 115 V HA -0.032 4.088 4.120 0.000 0.000 0.307 115 V C -1.745 174.076 176.094 -0.456 0.000 1.071 115 V CA -0.842 61.136 62.300 -0.537 0.000 1.199 115 V CB -0.254 31.212 31.823 -0.596 0.000 0.900 115 V HN 0.331 nan 8.190 nan 0.000 0.494 116 P HA 0.174 nan 4.420 nan 0.000 0.267 116 P C 0.344 177.600 177.300 -0.073 0.000 1.209 116 P CA 0.069 62.979 63.100 -0.316 0.000 0.763 116 P CB 0.545 32.005 31.700 -0.400 0.000 0.816 117 E N 0.732 120.907 120.200 -0.041 0.000 2.413 117 E HA 0.062 4.413 4.350 0.000 0.000 0.203 117 E C -0.301 176.333 176.600 0.056 0.000 0.957 117 E CA 0.343 56.760 56.400 0.028 0.000 0.950 117 E CB 0.433 30.131 29.700 -0.003 0.000 0.957 117 E HN 0.488 nan 8.360 nan 0.000 0.497 118 D N 0.157 120.583 120.400 0.044 0.000 2.602 118 D HA 0.229 4.869 4.640 0.000 0.000 0.245 118 D C -1.429 174.942 176.300 0.118 0.000 1.325 118 D CA -0.285 53.755 54.000 0.067 0.000 0.952 118 D CB 1.530 42.350 40.800 0.033 0.000 1.317 118 D HN 0.017 nan 8.370 nan 0.000 0.577 119 H N 0.434 119.518 119.070 0.023 0.000 2.930 119 H HA 0.284 4.840 4.556 0.000 0.000 0.371 119 H C -1.683 173.676 175.328 0.052 0.000 1.169 119 H CA -0.614 55.453 56.048 0.033 0.000 1.157 119 H CB 1.915 31.714 29.762 0.062 0.000 1.789 119 H HN 0.061 nan 8.280 nan 0.000 0.547 120 D N 5.181 125.293 120.400 -0.481 0.000 2.493 120 D HA 0.215 4.855 4.640 0.000 0.000 0.235 120 D C -1.899 174.065 176.300 -0.560 0.000 1.117 120 D CA -2.075 51.704 54.000 -0.368 0.000 0.930 120 D CB 1.328 42.026 40.800 -0.170 0.000 1.010 120 D HN 0.391 nan 8.370 nan 0.000 0.514 121 P HA -0.126 nan 4.420 nan 0.000 0.215 121 P C 0.553 177.799 177.300 -0.091 0.000 1.157 121 P CA 1.189 64.167 63.100 -0.203 0.000 0.874 121 P CB 0.457 32.145 31.700 -0.020 0.000 0.790 122 D N -0.542 119.812 120.400 -0.076 0.000 2.097 122 D HA -0.141 4.499 4.640 0.000 0.000 0.195 122 D C 2.088 178.369 176.300 -0.032 0.000 0.989 122 D CA 1.525 55.503 54.000 -0.037 0.000 0.827 122 D CB -0.875 39.908 40.800 -0.029 0.000 0.966 122 D HN 0.044 nan 8.370 nan 0.000 0.456 123 A N 1.039 123.828 122.820 -0.051 0.000 1.883 123 A HA -0.123 4.197 4.320 0.000 0.000 0.217 123 A C 2.287 179.866 177.584 -0.008 0.000 1.186 123 A CA 2.258 54.277 52.037 -0.029 0.000 0.624 123 A CB -1.103 17.875 19.000 -0.037 0.000 0.822 123 A HN 0.251 nan 8.150 nan 0.000 0.444 124 A N -0.490 122.324 122.820 -0.011 0.000 1.865 124 A HA -0.234 4.087 4.320 0.000 0.000 0.217 124 A C 2.067 179.675 177.584 0.039 0.000 1.191 124 A CA 1.937 54.001 52.037 0.046 0.000 0.623 124 A CB -0.680 18.390 19.000 0.116 0.000 0.826 124 A HN 0.675 nan 8.150 nan 0.000 0.444 125 E N -0.501 119.715 120.200 0.027 0.000 2.160 125 E HA -0.246 4.104 4.350 0.000 0.000 0.195 125 E C 2.008 178.622 176.600 0.025 0.000 0.991 125 E CA 1.324 57.739 56.400 0.025 0.000 0.810 125 E CB -0.112 29.598 29.700 0.017 0.000 0.742 125 E HN 0.773 nan 8.360 nan 0.000 0.466 126 E N 0.440 120.650 120.200 0.018 0.000 2.015 126 E HA -0.282 4.068 4.350 0.000 0.000 0.191 126 E C 2.199 178.816 176.600 0.027 0.000 0.991 126 E CA 1.319 57.730 56.400 0.019 0.000 0.802 126 E CB -0.120 29.586 29.700 0.010 0.000 0.759 126 E HN 0.266 nan 8.360 nan 0.000 0.447 127 Q N 0.430 120.245 119.800 0.026 0.000 2.173 127 Q HA -0.216 4.124 4.340 0.000 0.000 0.208 127 Q C 2.136 178.160 176.000 0.040 0.000 0.989 127 Q CA 2.029 57.851 55.803 0.031 0.000 0.872 127 Q CB -0.163 28.593 28.738 0.031 0.000 0.909 127 Q HN 0.419 nan 8.270 nan 0.000 0.420 128 I N -0.154 120.441 120.570 0.042 0.000 2.233 128 I HA -0.254 3.916 4.170 0.000 0.000 0.243 128 I C 2.450 178.614 176.117 0.078 0.000 1.093 128 I CA 1.107 62.437 61.300 0.049 0.000 1.380 128 I CB -0.278 37.743 38.000 0.034 0.000 1.067 128 I HN 0.201 nan 8.210 nan 0.000 0.413 129 R N 0.673 121.217 120.500 0.074 0.000 2.115 129 R HA -0.142 4.198 4.340 0.000 0.000 0.230 129 R C 1.778 178.130 176.300 0.086 0.000 1.111 129 R CA 1.297 57.459 56.100 0.103 0.000 0.976 129 R CB -0.390 29.952 30.300 0.070 0.000 0.870 129 R HN 0.423 nan 8.270 nan 0.000 0.445 130 D N 0.988 121.421 120.400 0.055 0.000 2.097 130 D HA -0.114 4.526 4.640 0.000 0.000 0.195 130 D C 1.940 178.269 176.300 0.049 0.000 0.989 130 D CA 1.470 55.492 54.000 0.036 0.000 0.827 130 D CB -0.244 40.572 40.800 0.028 0.000 0.966 130 D HN 0.187 nan 8.370 nan 0.000 0.456 131 A N 1.042 123.903 122.820 0.067 0.000 1.892 131 A HA -0.282 4.038 4.320 0.000 0.000 0.218 131 A C 2.089 179.744 177.584 0.119 0.000 1.188 131 A CA 2.231 54.315 52.037 0.079 0.000 0.631 131 A CB -1.092 17.954 19.000 0.078 0.000 0.822 131 A HN 0.307 nan 8.150 nan 0.000 0.447 132 H N 0.022 119.103 119.070 0.019 0.000 2.421 132 H HA -0.064 4.492 4.556 0.000 0.000 0.298 132 H C 1.874 177.210 175.328 0.013 0.000 1.087 132 H CA 1.945 58.003 56.048 0.016 0.000 1.330 132 H CB -0.251 29.520 29.762 0.014 0.000 1.388 132 H HN 0.664 nan 8.280 nan 0.000 0.526 133 E N -0.368 119.782 120.200 -0.082 0.000 2.077 133 E HA -0.113 4.237 4.350 0.000 0.000 0.193 133 E C 2.191 178.744 176.600 -0.079 0.000 0.989 133 E CA 0.918 57.232 56.400 -0.144 0.000 0.800 133 E CB -0.137 29.522 29.700 -0.068 0.000 0.746 133 E HN 0.580 nan 8.360 nan 0.000 0.452 134 A N 0.239 123.049 122.820 -0.017 0.000 2.168 134 A HA 0.133 4.453 4.320 0.000 0.000 0.215 134 A C 1.692 179.286 177.584 0.017 0.000 1.152 134 A CA 0.960 52.999 52.037 0.002 0.000 0.716 134 A CB -0.369 18.642 19.000 0.019 0.000 0.794 134 A HN 0.353 nan 8.150 nan 0.000 0.465 135 G N -0.539 108.283 108.800 0.037 0.000 2.182 135 G HA2 -0.202 3.758 3.960 0.000 0.000 0.248 135 G HA3 -0.202 3.758 3.960 0.000 0.000 0.248 135 G C 0.039 174.986 174.900 0.078 0.000 1.042 135 G CA 0.427 45.569 45.100 0.071 0.000 0.775 135 G HN 0.505 nan 8.290 nan 0.000 0.501 136 D N -0.817 119.633 120.400 0.084 0.000 2.433 136 D HA 0.117 4.757 4.640 0.000 0.000 0.211 136 D C 1.075 177.427 176.300 0.087 0.000 1.114 136 D CA -0.374 53.672 54.000 0.076 0.000 0.837 136 D CB 0.684 41.523 40.800 0.066 0.000 0.984 136 D HN 0.402 nan 8.370 nan 0.000 0.505 137 L N 2.140 123.426 121.223 0.103 0.000 2.433 137 L HA 0.340 4.680 4.340 0.000 0.000 0.275 137 L C 0.662 177.573 176.870 0.068 0.000 1.128 137 L CA 0.122 55.013 54.840 0.085 0.000 0.875 137 L CB 0.628 42.727 42.059 0.068 0.000 1.171 137 L HN -0.099 nan 8.230 nan 0.000 0.463 138 G N 3.773 112.628 108.800 0.092 0.000 2.522 138 G HA2 0.299 4.259 3.960 0.000 0.000 0.304 138 G HA3 0.299 4.259 3.960 0.000 0.000 0.304 138 G C -0.652 174.287 174.900 0.065 0.000 1.210 138 G CA -0.285 44.866 45.100 0.084 0.000 0.960 138 G HN 0.856 nan 8.290 nan 0.000 0.497 139 D N -1.094 119.309 120.400 0.005 0.000 2.404 139 D HA -0.092 4.548 4.640 0.000 0.000 0.229 139 D C -0.253 176.057 176.300 0.016 0.000 1.292 139 D CA 0.577 54.553 54.000 -0.040 0.000 0.887 139 D CB 0.434 41.164 40.800 -0.116 0.000 1.246 139 D HN 0.174 nan 8.370 nan 0.000 0.524 140 L N 0.169 121.365 121.223 -0.045 0.000 2.356 140 L HA 0.528 4.868 4.340 0.000 0.000 0.277 140 L C 0.479 177.296 176.870 -0.089 0.000 0.996 140 L CA -0.828 53.999 54.840 -0.021 0.000 0.822 140 L CB 1.655 43.679 42.059 -0.059 0.000 1.256 140 L HN 0.310 nan 8.230 nan 0.000 0.413 141 R N 3.424 123.908 120.500 -0.027 0.000 2.888 141 R HA 0.780 5.120 4.340 0.000 0.000 0.266 141 R C -1.384 174.860 176.300 -0.093 0.000 1.020 141 R CA -1.007 55.029 56.100 -0.106 0.000 0.963 141 R CB 2.413 32.681 30.300 -0.055 0.000 1.197 141 R HN 0.432 nan 8.270 nan 0.000 0.481 142 L N 2.242 123.386 121.223 -0.133 0.000 2.322 142 L HA 0.463 4.803 4.340 0.000 0.000 0.281 142 L C -0.313 176.496 176.870 -0.101 0.000 1.014 142 L CA -1.155 53.598 54.840 -0.145 0.000 0.815 142 L CB 1.578 43.526 42.059 -0.185 0.000 1.247 142 L HN 0.356 nan 8.230 nan 0.000 0.421 143 I N 2.414 122.892 120.570 -0.155 0.000 2.452 143 I HA 0.189 4.359 4.170 0.000 0.000 0.287 143 I C 0.408 176.490 176.117 -0.060 0.000 1.079 143 I CA 0.473 61.709 61.300 -0.108 0.000 1.387 143 I CB 0.668 38.520 38.000 -0.247 0.000 1.404 143 I HN 0.609 nan 8.210 nan 0.000 0.522 144 T N 6.534 121.114 114.554 0.044 0.000 2.924 144 T HA 0.591 4.941 4.350 0.000 0.000 0.291 144 T C -0.359 174.435 174.700 0.156 0.000 1.045 144 T CA -0.534 61.621 62.100 0.091 0.000 1.015 144 T CB 2.302 71.234 68.868 0.108 0.000 1.103 144 T HN 0.701 nan 8.240 nan 0.000 0.496 145 H N -0.751 118.356 119.070 0.062 0.000 3.008 145 H HA 0.634 5.190 4.556 0.000 0.000 0.354 145 H C -1.006 174.322 175.328 -0.000 0.000 1.252 145 H CA -0.862 55.213 56.048 0.045 0.000 1.117 145 H CB 1.224 31.035 29.762 0.082 0.000 1.857 145 H HN 0.712 nan 8.280 nan 0.000 0.547 146 T N -0.964 113.633 114.554 0.072 0.000 2.897 146 T HA 0.500 4.850 4.350 0.000 0.000 0.278 146 T C 0.036 174.799 174.700 0.104 0.000 0.981 146 T CA -0.789 61.310 62.100 -0.001 0.000 0.973 146 T CB 1.368 70.305 68.868 0.116 0.000 1.092 146 T HN 0.352 nan 8.240 nan 0.000 0.543 147 V N 2.647 122.567 119.914 0.010 0.000 2.271 147 V HA 0.274 4.394 4.120 0.000 0.000 0.259 147 V C -1.860 174.235 176.094 0.001 0.000 1.030 147 V CA -1.518 60.736 62.300 -0.075 0.000 0.957 147 V CB 0.398 32.069 31.823 -0.255 0.000 1.186 147 V HN 0.716 nan 8.190 nan 0.000 0.471 148 P HA -0.176 nan 4.420 nan 0.000 0.218 148 P C 1.308 178.559 177.300 -0.082 0.000 1.146 148 P CA 1.234 64.255 63.100 -0.132 0.000 0.813 148 P CB 0.353 31.974 31.700 -0.132 0.000 0.778 149 D N -0.962 119.445 120.400 0.012 0.000 2.263 149 D HA -0.093 4.547 4.640 0.000 0.000 0.208 149 D C 1.743 178.063 176.300 0.032 0.000 0.971 149 D CA 0.965 54.992 54.000 0.046 0.000 0.867 149 D CB -0.456 40.436 40.800 0.153 0.000 0.929 149 D HN 0.035 nan 8.370 nan 0.000 0.492 150 A N -0.544 122.288 122.820 0.020 0.000 2.169 150 A HA 0.160 4.480 4.320 0.000 0.000 0.212 150 A C 0.645 178.243 177.584 0.023 0.000 1.153 150 A CA 0.131 52.187 52.037 0.031 0.000 0.756 150 A CB 0.418 19.438 19.000 0.033 0.000 0.813 150 A HN 0.071 nan 8.150 nan 0.000 0.471 151 V N 0.909 120.812 119.914 -0.018 0.000 2.275 151 V HA 0.198 4.318 4.120 0.000 0.000 0.272 151 V C -1.908 174.136 176.094 -0.083 0.000 1.028 151 V CA -1.059 61.222 62.300 -0.032 0.000 0.810 151 V CB 1.165 32.946 31.823 -0.071 0.000 1.043 151 V HN 0.171 nan 8.190 nan 0.000 0.453 152 P HA -0.107 nan 4.420 nan 0.000 0.215 152 P C 1.783 178.988 177.300 -0.159 0.000 1.153 152 P CA 1.252 64.302 63.100 -0.083 0.000 0.853 152 P CB 0.262 31.933 31.700 -0.048 0.000 0.788 153 S N -1.124 114.426 115.700 -0.249 0.000 2.465 153 S HA -0.045 4.425 4.470 0.000 0.000 0.241 153 S C 0.901 175.224 174.600 -0.462 0.000 1.000 153 S CA 0.642 58.539 58.200 -0.505 0.000 0.964 153 S CB -0.638 61.890 63.200 -1.120 0.000 0.763 153 S HN -0.051 nan 8.310 nan 0.000 0.512 154 V N 2.843 122.577 119.914 -0.300 0.000 2.350 154 V HA 0.190 4.310 4.120 0.000 0.000 0.276 154 V C -1.566 174.423 176.094 -0.175 0.000 1.028 154 V CA -1.615 60.547 62.300 -0.229 0.000 0.860 154 V CB 1.177 32.794 31.823 -0.342 0.000 0.990 154 V HN 0.102 nan 8.190 nan 0.000 0.453 155 P HA -0.150 nan 4.420 nan 0.000 0.216 155 P C 0.437 177.698 177.300 -0.065 0.000 1.153 155 P CA 1.057 64.109 63.100 -0.079 0.000 0.858 155 P CB 0.071 31.740 31.700 -0.052 0.000 0.789 156 K N 0.079 120.437 120.400 -0.070 0.000 2.319 156 K HA 0.086 4.406 4.320 0.000 0.000 0.265 156 K C 0.372 176.947 176.600 -0.041 0.000 1.000 156 K CA 0.283 56.545 56.287 -0.042 0.000 0.943 156 K CB 0.795 33.284 32.500 -0.018 0.000 0.950 156 K HN -0.024 nan 8.250 nan 0.000 0.485 157 K N 0.535 120.936 120.400 0.002 0.000 2.474 157 K HA 0.045 4.365 4.320 0.000 0.000 0.202 157 K C 0.024 176.664 176.600 0.066 0.000 1.248 157 K CA -0.182 56.127 56.287 0.036 0.000 0.946 157 K CB 0.615 33.137 32.500 0.037 0.000 1.102 157 K HN 0.484 nan 8.250 nan 0.000 0.541 158 K N 3.214 123.643 120.400 0.048 0.000 2.436 158 K HA 0.065 4.385 4.320 0.000 0.000 0.282 158 K C -2.634 174.017 176.600 0.084 0.000 1.044 158 K CA -1.385 54.934 56.287 0.054 0.000 1.028 158 K CB 0.432 32.955 32.500 0.039 0.000 0.919 158 K HN -0.203 nan 8.250 nan 0.000 0.474 159 P HA 0.104 nan 4.420 nan 0.000 0.277 159 P C -1.264 176.121 177.300 0.142 0.000 1.240 159 P CA -0.281 62.912 63.100 0.156 0.000 0.798 159 P CB 0.677 32.476 31.700 0.165 0.000 0.979 160 D N 1.027 121.537 120.400 0.183 0.000 2.198 160 D HA 0.258 4.898 4.640 0.000 0.000 0.245 160 D C -0.423 175.960 176.300 0.138 0.000 1.079 160 D CA -0.025 54.054 54.000 0.132 0.000 0.854 160 D CB 1.176 42.042 40.800 0.110 0.000 1.148 160 D HN -0.024 nan 8.370 nan 0.000 0.456 161 V N 4.138 124.121 119.914 0.115 0.000 2.459 161 V HA 0.566 4.686 4.120 0.000 0.000 0.295 161 V C 0.355 176.511 176.094 0.104 0.000 1.029 161 V CA -0.612 61.769 62.300 0.134 0.000 0.874 161 V CB 1.486 33.388 31.823 0.131 0.000 0.985 161 V HN 0.515 nan 8.190 nan 0.000 0.438 162 M N 2.522 122.190 119.600 0.113 0.000 2.520 162 M HA 0.654 5.134 4.480 0.000 0.000 0.280 162 M C -1.283 175.105 176.300 0.146 0.000 1.232 162 M CA -0.611 54.761 55.300 0.120 0.000 0.892 162 M CB 2.377 35.039 32.600 0.103 0.000 1.728 162 M HN 0.650 nan 8.290 nan 0.000 0.475 163 E N 1.512 121.821 120.200 0.183 0.000 2.174 163 E HA 0.540 4.890 4.350 0.000 0.000 0.282 163 E C -1.248 175.502 176.600 0.250 0.000 0.992 163 E CA -0.164 56.342 56.400 0.178 0.000 0.803 163 E CB 1.341 31.159 29.700 0.197 0.000 1.090 163 E HN 0.733 nan 8.360 nan 0.000 0.396 164 T N 4.453 119.057 114.554 0.085 0.000 2.812 164 T HA 0.275 4.625 4.350 0.000 0.000 0.282 164 T C -0.118 174.275 174.700 -0.512 0.000 0.990 164 T CA -0.677 61.372 62.100 -0.085 0.000 0.960 164 T CB 1.190 70.115 68.868 0.095 0.000 0.948 164 T HN 0.481 nan 8.240 nan 0.000 0.438 165 R N 2.100 121.799 120.500 -1.335 0.000 2.734 165 R HA 0.395 4.735 4.340 0.000 0.000 0.266 165 R C -1.009 174.923 176.300 -0.612 0.000 1.044 165 R CA -0.144 55.305 56.100 -1.085 0.000 1.128 165 R CB 0.291 29.512 30.300 -1.798 0.000 1.010 165 R HN 0.414 nan 8.270 nan 0.000 0.461 166 V N 3.119 122.803 119.914 -0.383 0.000 2.350 166 V HA 0.450 4.570 4.120 0.000 0.000 0.285 166 V C 0.328 176.317 176.094 -0.175 0.000 1.014 166 V CA -0.557 61.608 62.300 -0.225 0.000 0.831 166 V CB 1.466 33.197 31.823 -0.154 0.000 1.000 166 V HN 0.938 nan 8.190 nan 0.000 0.433 167 G N 2.515 111.231 108.800 -0.139 0.000 2.372 167 G HA2 0.781 4.741 3.960 0.000 0.000 0.323 167 G HA3 0.781 4.741 3.960 0.000 0.000 0.323 167 G C -0.142 174.714 174.900 -0.073 0.000 1.152 167 G CA -0.058 44.983 45.100 -0.099 0.000 0.906 167 G HN 1.096 nan 8.290 nan 0.000 0.460 168 G N -0.100 108.661 108.800 -0.065 0.000 2.682 168 G HA2 0.631 4.591 3.960 0.000 0.000 0.303 168 G HA3 0.631 4.591 3.960 0.000 0.000 0.303 168 G C 0.711 175.574 174.900 -0.062 0.000 1.341 168 G CA 0.396 45.454 45.100 -0.070 0.000 0.784 168 G HN 0.978 nan 8.290 nan 0.000 0.497 169 G N 0.284 109.044 108.800 -0.068 0.000 2.768 169 G HA2 0.240 4.200 3.960 0.000 0.000 0.181 169 G HA3 0.240 4.200 3.960 0.000 0.000 0.181 169 G C 1.267 176.144 174.900 -0.037 0.000 1.477 169 G CA 1.956 47.025 45.100 -0.051 0.000 0.826 169 G HN 1.772 nan 8.290 nan 0.000 0.600 170 S N -0.608 115.075 115.700 -0.029 0.000 2.669 170 S HA 0.324 4.794 4.470 0.000 0.000 0.270 170 S C 1.557 176.134 174.600 -0.038 0.000 1.225 170 S CA 0.096 58.286 58.200 -0.017 0.000 0.991 170 S CB 1.622 64.826 63.200 0.007 0.000 0.987 170 S HN 1.071 nan 8.310 nan 0.000 0.552 171 V N -0.480 119.401 119.914 -0.056 0.000 2.427 171 V HA -0.080 4.040 4.120 0.000 0.000 0.248 171 V C 2.243 178.229 176.094 -0.179 0.000 1.051 171 V CA 1.855 64.063 62.300 -0.153 0.000 1.048 171 V CB -1.871 29.795 31.823 -0.262 0.000 0.666 171 V HN 0.821 nan 8.190 nan 0.000 0.456 172 S N 0.389 116.043 115.700 -0.077 0.000 2.356 172 S HA -0.198 4.272 4.470 0.000 0.000 0.223 172 S C 1.828 176.428 174.600 0.000 0.000 1.032 172 S CA 1.741 59.948 58.200 0.011 0.000 1.005 172 S CB -0.578 62.709 63.200 0.145 0.000 0.867 172 S HN 0.690 nan 8.310 nan 0.000 0.449 173 D N 1.386 121.786 120.400 -0.001 0.000 2.084 173 D HA -0.142 4.498 4.640 0.000 0.000 0.194 173 D C 2.262 178.565 176.300 0.006 0.000 0.990 173 D CA 1.261 55.260 54.000 -0.003 0.000 0.826 173 D CB -0.144 40.645 40.800 -0.019 0.000 0.971 173 D HN 0.493 nan 8.370 nan 0.000 0.453 174 R N 1.087 121.581 120.500 -0.011 0.000 2.148 174 R HA 0.003 4.343 4.340 0.000 0.000 0.223 174 R C 2.531 178.838 176.300 0.012 0.000 1.088 174 R CA 0.504 56.618 56.100 0.024 0.000 0.985 174 R CB -0.754 29.539 30.300 -0.012 0.000 0.880 174 R HN 0.188 nan 8.270 nan 0.000 0.451 175 L N 1.262 122.463 121.223 -0.036 0.000 2.046 175 L HA -0.169 4.171 4.340 0.000 0.000 0.208 175 L C 1.395 178.252 176.870 -0.023 0.000 1.077 175 L CA 1.802 56.612 54.840 -0.051 0.000 0.747 175 L CB -0.312 41.700 42.059 -0.079 0.000 0.896 175 L HN 0.218 nan 8.230 nan 0.000 0.432 176 D N -1.075 119.327 120.400 0.004 0.000 2.117 176 D HA -0.260 4.380 4.640 0.000 0.000 0.197 176 D C 1.949 178.266 176.300 0.030 0.000 0.987 176 D CA 1.587 55.597 54.000 0.016 0.000 0.829 176 D CB -0.265 40.551 40.800 0.027 0.000 0.961 176 D HN 0.515 nan 8.370 nan 0.000 0.460 177 H N 1.152 120.190 119.070 -0.053 0.000 2.387 177 H HA -0.057 4.499 4.556 0.000 0.000 0.299 177 H C 1.804 177.088 175.328 -0.073 0.000 1.099 177 H CA 1.940 57.951 56.048 -0.061 0.000 1.315 177 H CB -0.191 29.530 29.762 -0.069 0.000 1.380 177 H HN 0.072 nan 8.280 nan 0.000 0.513 178 A N 0.668 123.380 122.820 -0.180 0.000 1.845 178 A HA -0.093 4.227 4.320 0.000 0.000 0.215 178 A C 2.653 180.118 177.584 -0.198 0.000 1.195 178 A CA 1.516 53.407 52.037 -0.243 0.000 0.616 178 A CB -1.042 17.870 19.000 -0.148 0.000 0.832 178 A HN 0.453 nan 8.150 nan 0.000 0.443 179 L N -0.223 120.931 121.223 -0.115 0.000 2.013 179 L HA -0.274 4.066 4.340 0.000 0.000 0.212 179 L C 2.270 179.087 176.870 -0.087 0.000 1.073 179 L CA 1.719 56.510 54.840 -0.081 0.000 0.753 179 L CB -0.898 41.137 42.059 -0.040 0.000 0.890 179 L HN 0.393 nan 8.230 nan 0.000 0.432 180 D N 0.294 120.640 120.400 -0.091 0.000 2.104 180 D HA -0.196 4.444 4.640 0.000 0.000 0.194 180 D C 2.259 178.494 176.300 -0.107 0.000 0.994 180 D CA 1.525 55.480 54.000 -0.075 0.000 0.830 180 D CB -0.174 40.603 40.800 -0.038 0.000 0.959 180 D HN 0.366 nan 8.370 nan 0.000 0.452 181 I N 0.723 121.174 120.570 -0.197 0.000 2.127 181 I HA -0.245 3.925 4.170 0.000 0.000 0.241 181 I C 2.583 178.619 176.117 -0.134 0.000 1.075 181 I CA 0.708 61.891 61.300 -0.195 0.000 1.334 181 I CB -0.416 37.389 38.000 -0.325 0.000 1.040 181 I HN -0.112 nan 8.210 nan 0.000 0.405 182 V N 0.881 120.709 119.914 -0.143 0.000 2.220 182 V HA -0.278 3.842 4.120 0.000 0.000 0.246 182 V C 2.557 178.614 176.094 -0.061 0.000 1.049 182 V CA 1.938 64.175 62.300 -0.106 0.000 1.003 182 V CB -0.758 30.996 31.823 -0.116 0.000 0.634 182 V HN 0.408 nan 8.190 nan 0.000 0.444 183 E N 0.289 120.459 120.200 -0.050 0.000 2.086 183 E HA -0.276 4.074 4.350 0.000 0.000 0.205 183 E C 1.872 178.454 176.600 -0.030 0.000 1.027 183 E CA 1.875 58.258 56.400 -0.029 0.000 0.830 183 E CB -0.799 28.888 29.700 -0.023 0.000 0.751 183 E HN 0.670 nan 8.360 nan 0.000 0.456 184 D N -0.703 119.679 120.400 -0.030 0.000 2.212 184 D HA -0.170 4.470 4.640 0.000 0.000 0.197 184 D C 1.639 177.928 176.300 -0.018 0.000 1.004 184 D CA 2.227 56.216 54.000 -0.019 0.000 0.864 184 D CB -0.205 40.587 40.800 -0.013 0.000 1.027 184 D HN 0.451 nan 8.370 nan 0.000 0.455 185 G N -2.970 105.824 108.800 -0.010 0.000 4.211 185 G HA2 0.300 4.260 3.960 0.000 0.000 0.192 185 G HA3 0.300 4.260 3.960 0.000 0.000 0.192 185 G C 0.972 175.891 174.900 0.032 0.000 0.951 185 G CA 0.646 45.748 45.100 0.003 0.000 0.804 185 G HN 0.607 nan 8.290 nan 0.000 0.489 186 G N 0.442 109.252 108.800 0.016 0.000 2.212 186 G HA2 -0.313 3.647 3.960 0.000 0.000 0.266 186 G HA3 -0.313 3.647 3.960 0.000 0.000 0.266 186 G C 0.250 175.244 174.900 0.158 0.000 0.978 186 G CA 0.900 46.017 45.100 0.028 0.000 0.632 186 G HN 0.990 nan 8.290 nan 0.000 0.537 187 E N 1.946 122.224 120.200 0.130 0.000 2.498 187 E HA 0.290 4.640 4.350 0.000 0.000 0.252 187 E C 0.673 177.405 176.600 0.220 0.000 1.025 187 E CA 0.025 56.516 56.400 0.151 0.000 0.938 187 E CB 0.033 29.780 29.700 0.077 0.000 0.947 187 E HN 0.686 nan 8.360 nan 0.000 0.478 188 H N 1.690 120.799 119.070 0.065 0.000 2.985 188 H HA 0.798 5.354 4.556 0.000 0.000 0.360 188 H C -1.456 173.953 175.328 0.135 0.000 1.221 188 H CA -1.020 55.073 56.048 0.075 0.000 1.121 188 H CB 1.143 30.951 29.762 0.078 0.000 1.854 188 H HN 0.418 nan 8.280 nan 0.000 0.551 189 A N 1.120 123.912 122.820 -0.047 0.000 2.485 189 A HA 0.443 4.763 4.320 0.000 0.000 0.292 189 A C 1.135 178.251 177.584 -0.779 0.000 1.147 189 A CA -0.500 51.351 52.037 -0.311 0.000 0.750 189 A CB 1.746 20.648 19.000 -0.164 0.000 1.331 189 A HN 0.785 nan 8.150 nan 0.000 0.419 190 M N 0.856 119.770 119.600 -1.144 0.000 2.144 190 M HA -0.187 4.293 4.480 0.000 0.000 0.260 190 M C 1.387 177.445 176.300 -0.404 0.000 1.067 190 M CA 2.190 56.897 55.300 -0.989 0.000 1.095 190 M CB -0.478 31.739 32.600 -0.638 0.000 1.365 190 M HN 0.790 nan 8.290 nan 0.000 0.406 191 N N 0.783 119.303 118.700 -0.299 0.000 2.061 191 N HA -0.188 4.552 4.740 0.000 0.000 0.193 191 N C 1.194 176.617 175.510 -0.145 0.000 1.030 191 N CA 1.916 54.859 53.050 -0.178 0.000 0.856 191 N CB -0.801 37.601 38.487 -0.143 0.000 1.023 191 N HN 0.488 nan 8.380 nan 0.000 0.424 192 D N 0.303 120.615 120.400 -0.147 0.000 2.265 192 D HA -0.064 4.576 4.640 0.000 0.000 0.208 192 D C 1.826 178.053 176.300 -0.122 0.000 0.977 192 D CA 0.685 54.628 54.000 -0.096 0.000 0.871 192 D CB 0.115 40.895 40.800 -0.033 0.000 0.925 192 D HN 0.434 nan 8.370 nan 0.000 0.485 193 I N -1.867 118.595 120.570 -0.181 0.000 3.565 193 I HA 0.051 4.221 4.170 0.000 0.000 0.287 193 I C 0.170 175.965 176.117 -0.537 0.000 1.193 193 I CA 0.087 61.187 61.300 -0.333 0.000 1.402 193 I CB 0.476 38.284 38.000 -0.320 0.000 1.284 193 I HN -0.243 nan 8.210 nan 0.000 0.454 194 F N 0.716 120.569 119.950 -0.161 0.000 2.523 194 F HA 0.604 5.131 4.527 0.000 0.000 0.329 194 F C 0.213 175.923 175.800 -0.150 0.000 1.061 194 F CA -0.827 57.087 58.000 -0.143 0.000 0.967 194 F CB 1.253 40.144 39.000 -0.182 0.000 1.218 194 F HN -0.211 nan 8.300 nan 0.000 0.480 195 R N 1.340 121.881 120.500 0.067 0.000 2.621 195 R HA 0.796 5.136 4.340 0.000 0.000 0.292 195 R C -1.206 175.084 176.300 -0.017 0.000 0.969 195 R CA -0.686 55.409 56.100 -0.009 0.000 0.887 195 R CB 1.515 31.797 30.300 -0.030 0.000 1.180 195 R HN 0.816 nan 8.270 nan 0.000 0.450 196 A N 2.320 125.110 122.820 -0.051 0.000 2.567 196 A HA 0.394 4.714 4.320 0.000 0.000 0.240 196 A C 1.281 178.821 177.584 -0.073 0.000 1.053 196 A CA 1.112 53.108 52.037 -0.068 0.000 0.755 196 A CB -0.636 18.324 19.000 -0.067 0.000 0.978 196 A HN 1.546 nan 8.150 nan 0.000 0.507 197 G N 1.658 110.392 108.800 -0.111 0.000 2.238 197 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 197 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 197 G C 0.092 174.847 174.900 -0.242 0.000 0.996 197 G CA 0.286 45.293 45.100 -0.155 0.000 0.632 197 G HN 0.849 nan 8.290 nan 0.000 0.503 198 E N -0.394 119.716 120.200 -0.150 0.000 2.345 198 E HA 0.529 4.879 4.350 0.000 0.000 0.259 198 E C -0.687 175.795 176.600 -0.196 0.000 1.117 198 E CA -0.548 55.791 56.400 -0.101 0.000 0.913 198 E CB 0.687 30.429 29.700 0.070 0.000 1.057 198 E HN 0.351 nan 8.360 nan 0.000 0.432 199 Y N 0.119 120.480 120.300 0.102 0.000 2.320 199 Y HA 0.483 5.033 4.550 0.000 0.000 0.334 199 Y C 0.242 176.233 175.900 0.151 0.000 1.055 199 Y CA -0.574 57.585 58.100 0.099 0.000 1.143 199 Y CB 1.618 40.121 38.460 0.071 0.000 1.193 199 Y HN 0.466 nan 8.280 nan 0.000 0.477 200 A N 2.265 125.252 122.820 0.279 0.000 2.423 200 A HA 0.658 4.978 4.320 0.000 0.000 0.304 200 A C -1.473 176.237 177.584 0.209 0.000 1.104 200 A CA -0.932 51.265 52.037 0.266 0.000 0.757 200 A CB 1.120 20.214 19.000 0.157 0.000 1.313 200 A HN 0.630 nan 8.150 nan 0.000 0.423 201 D N 0.998 121.507 120.400 0.180 0.000 2.256 201 D HA 0.473 5.113 4.640 0.000 0.000 0.240 201 D C -0.811 175.589 176.300 0.167 0.000 1.062 201 D CA 0.064 54.147 54.000 0.138 0.000 0.832 201 D CB 1.787 42.639 40.800 0.087 0.000 1.135 201 D HN 0.148 nan 8.370 nan 0.000 0.484 202 V N 1.757 121.719 119.914 0.081 0.000 2.370 202 V HA 0.655 4.775 4.120 0.000 0.000 0.283 202 V C 0.378 176.441 176.094 -0.051 0.000 1.023 202 V CA -0.733 61.531 62.300 -0.060 0.000 0.857 202 V CB 1.289 32.986 31.823 -0.211 0.000 0.985 202 V HN 0.665 nan 8.190 nan 0.000 0.443 203 A N 3.612 126.360 122.820 -0.120 0.000 2.294 203 A HA 1.043 5.363 4.320 0.000 0.000 0.330 203 A C 0.269 177.673 177.584 -0.301 0.000 1.133 203 A CA -0.020 51.866 52.037 -0.251 0.000 0.836 203 A CB 1.690 20.333 19.000 -0.594 0.000 1.190 203 A HN 1.464 nan 8.150 nan 0.000 0.492 204 G N -1.310 107.337 108.800 -0.256 0.000 2.411 204 G HA2 0.499 4.459 3.960 0.000 0.000 0.295 204 G HA3 0.499 4.459 3.960 0.000 0.000 0.295 204 G C -1.678 173.096 174.900 -0.209 0.000 1.542 204 G CA -0.476 44.480 45.100 -0.240 0.000 0.814 204 G HN 1.031 nan 8.290 nan 0.000 0.557 205 V N 2.185 121.958 119.914 -0.235 0.000 2.385 205 V HA 0.451 4.571 4.120 0.000 0.000 0.269 205 V C 1.345 177.309 176.094 -0.216 0.000 1.043 205 V CA 0.140 62.264 62.300 -0.294 0.000 0.906 205 V CB 0.626 32.148 31.823 -0.501 0.000 0.995 205 V HN 1.143 nan 8.190 nan 0.000 0.467 206 T N 3.282 117.740 114.554 -0.160 0.000 2.791 206 T HA 0.142 4.492 4.350 0.000 0.000 0.323 206 T C 0.170 174.837 174.700 -0.056 0.000 1.082 206 T CA -0.532 61.510 62.100 -0.096 0.000 1.084 206 T CB 0.220 69.049 68.868 -0.064 0.000 0.992 206 T HN 0.592 nan 8.240 nan 0.000 0.547 207 K N 1.103 121.486 120.400 -0.028 0.000 2.451 207 K HA 0.343 4.663 4.320 0.000 0.000 0.280 207 K C 0.938 177.544 176.600 0.011 0.000 1.020 207 K CA -0.106 56.186 56.287 0.008 0.000 1.008 207 K CB 0.195 32.690 32.500 -0.008 0.000 0.917 207 K HN 0.795 nan 8.250 nan 0.000 0.478 208 G N 1.963 110.794 108.800 0.052 0.000 2.467 208 G HA2 0.106 4.066 3.960 0.000 0.000 0.257 208 G HA3 0.106 4.066 3.960 0.000 0.000 0.257 208 G C -0.069 174.809 174.900 -0.037 0.000 1.227 208 G CA -0.478 44.624 45.100 0.004 0.000 0.835 208 G HN 0.632 nan 8.290 nan 0.000 0.556 209 K N 1.020 121.387 120.400 -0.054 0.000 2.533 209 K HA 0.329 4.649 4.320 0.000 0.000 0.202 209 K C 1.253 177.827 176.600 -0.043 0.000 1.096 209 K CA 0.150 56.411 56.287 -0.043 0.000 1.056 209 K CB 1.022 33.499 32.500 -0.037 0.000 0.890 209 K HN 0.969 nan 8.250 nan 0.000 0.552 210 G N 1.915 110.680 108.800 -0.059 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 0.022 174.907 174.900 -0.026 0.000 1.242 210 G CA 0.158 45.227 45.100 -0.051 0.000 0.951 210 G HN 0.299 nan 8.290 nan 0.000 0.564 211 T N -1.149 113.398 114.554 -0.012 0.000 2.856 211 T HA 0.671 5.021 4.350 0.000 0.000 0.292 211 T C -0.222 174.484 174.700 0.011 0.000 0.980 211 T CA -0.034 62.071 62.100 0.009 0.000 1.091 211 T CB 1.897 70.773 68.868 0.014 0.000 0.936 211 T HN 0.761 nan 8.240 nan 0.000 0.503 212 Q N 1.160 120.974 119.800 0.023 0.000 2.456 212 Q HA 0.599 4.939 4.340 0.000 0.000 0.283 212 Q C 0.200 176.233 176.000 0.054 0.000 1.084 212 Q CA -0.752 55.065 55.803 0.024 0.000 0.801 212 Q CB 2.221 30.961 28.738 0.004 0.000 1.434 212 Q HN 1.006 nan 8.270 nan 0.000 0.419 213 G N 0.609 109.444 108.800 0.058 0.000 2.580 213 G HA2 0.367 4.327 3.960 0.000 0.000 0.278 213 G HA3 0.367 4.327 3.960 0.000 0.000 0.278 213 G C -1.819 173.163 174.900 0.138 0.000 1.212 213 G CA -1.088 44.066 45.100 0.090 0.000 0.939 213 G HN 0.316 nan 8.290 nan 0.000 0.513 214 P HA -0.121 nan 4.420 nan 0.000 0.216 214 P C 2.099 179.530 177.300 0.219 0.000 1.150 214 P CA 0.583 63.853 63.100 0.283 0.000 0.843 214 P CB 0.087 31.896 31.700 0.182 0.000 0.787 215 V N 0.479 120.472 119.914 0.132 0.000 2.255 215 V HA -0.287 3.833 4.120 0.000 0.000 0.247 215 V C 2.533 178.673 176.094 0.076 0.000 1.051 215 V CA 2.194 64.552 62.300 0.097 0.000 1.018 215 V CB -0.991 30.873 31.823 0.069 0.000 0.641 215 V HN 0.174 nan 8.190 nan 0.000 0.445 216 K N -0.245 120.186 120.400 0.053 0.000 2.076 216 K HA -0.123 4.197 4.320 0.000 0.000 0.204 216 K C 2.435 179.017 176.600 -0.030 0.000 1.051 216 K CA 1.089 57.383 56.287 0.012 0.000 0.949 216 K CB -0.105 32.397 32.500 0.003 0.000 0.726 216 K HN 0.241 nan 8.250 nan 0.000 0.443 217 R N -0.923 119.555 120.500 -0.038 0.000 2.092 217 R HA -0.111 4.229 4.340 0.000 0.000 0.231 217 R C 0.874 176.910 176.300 -0.439 0.000 1.119 217 R CA 1.754 57.717 56.100 -0.229 0.000 0.970 217 R CB 0.021 30.201 30.300 -0.200 0.000 0.864 217 R HN 0.312 nan 8.270 nan 0.000 0.440 218 W N -1.749 119.552 121.300 0.002 0.000 2.871 218 W HA 0.356 5.016 4.660 0.000 0.000 0.340 218 W C 0.833 177.350 176.519 -0.004 0.000 1.058 218 W CA 0.293 57.636 57.345 -0.003 0.000 1.633 218 W CB 0.930 30.392 29.460 0.004 0.000 1.067 218 W HN 0.265 nan 8.180 nan 0.000 0.554 219 G N 1.458 110.360 108.800 0.171 0.000 2.137 219 G HA2 -0.247 3.713 3.960 0.000 0.000 0.237 219 G HA3 -0.247 3.713 3.960 0.000 0.000 0.237 219 G C 0.167 175.133 174.900 0.111 0.000 1.002 219 G CA 0.018 45.185 45.100 0.110 0.000 0.702 219 G HN 0.419 nan 8.290 nan 0.000 0.515 220 V N -2.162 117.831 119.914 0.131 0.000 3.051 220 V HA 0.628 4.748 4.120 0.000 0.000 0.306 220 V C 0.793 176.926 176.094 0.065 0.000 1.083 220 V CA -0.434 61.917 62.300 0.086 0.000 1.104 220 V CB 0.902 32.772 31.823 0.077 0.000 1.027 220 V HN 0.485 nan 8.190 nan 0.000 0.483 221 Q N 1.452 121.280 119.800 0.047 0.000 2.500 221 Q HA 0.369 4.709 4.340 0.000 0.000 0.215 221 Q C -0.397 175.633 176.000 0.049 0.000 1.062 221 Q CA -0.446 55.382 55.803 0.043 0.000 0.996 221 Q CB 0.668 29.426 28.738 0.032 0.000 1.239 221 Q HN 0.716 nan 8.270 nan 0.000 0.578 222 K N 0.829 121.259 120.400 0.051 0.000 2.106 222 K HA 0.340 4.660 4.320 0.000 0.000 0.246 222 K C -0.208 176.432 176.600 0.067 0.000 0.987 222 K CA -0.900 55.423 56.287 0.061 0.000 0.904 222 K CB 0.813 33.348 32.500 0.058 0.000 1.071 222 K HN 0.322 nan 8.250 nan 0.000 0.453 223 R N 1.779 122.332 120.500 0.089 0.000 2.623 223 R HA 0.076 4.416 4.340 0.000 0.000 0.271 223 R C 0.027 176.399 176.300 0.120 0.000 1.043 223 R CA 0.224 56.390 56.100 0.110 0.000 1.083 223 R CB 0.204 30.602 30.300 0.164 0.000 0.974 223 R HN 0.351 nan 8.270 nan 0.000 0.436 224 K N 0.917 121.408 120.400 0.152 0.000 2.203 224 K HA 0.383 4.703 4.320 0.000 0.000 0.251 224 K C 0.826 177.508 176.600 0.136 0.000 0.944 224 K CA -0.044 56.324 56.287 0.134 0.000 0.829 224 K CB 1.780 34.348 32.500 0.114 0.000 1.125 224 K HN 0.760 nan 8.250 nan 0.000 0.430 225 G N 2.474 111.310 108.800 0.061 0.000 2.634 225 G HA2 -0.434 3.526 3.960 0.000 0.000 0.309 225 G HA3 -0.434 3.526 3.960 0.000 0.000 0.309 225 G C 1.042 175.915 174.900 -0.046 0.000 1.265 225 G CA 0.990 46.090 45.100 0.001 0.000 0.998 225 G HN 0.687 nan 8.290 nan 0.000 0.551 226 K N -0.224 120.079 120.400 -0.162 0.000 2.152 226 K HA -0.172 4.148 4.320 0.000 0.000 0.206 226 K C 2.293 178.794 176.600 -0.165 0.000 1.048 226 K CA 1.908 58.082 56.287 -0.188 0.000 0.933 226 K CB -0.293 32.053 32.500 -0.256 0.000 0.721 226 K HN 0.666 nan 8.250 nan 0.000 0.447 227 H N -0.423 118.669 119.070 0.036 0.000 2.456 227 H HA -0.077 4.479 4.556 0.000 0.000 0.296 227 H C 1.831 177.217 175.328 0.097 0.000 1.079 227 H CA 1.290 57.368 56.048 0.049 0.000 1.322 227 H CB -0.145 29.629 29.762 0.020 0.000 1.388 227 H HN 0.342 nan 8.280 nan 0.000 0.538 228 A N 0.995 123.914 122.820 0.164 0.000 2.168 228 A HA -0.069 4.251 4.320 0.000 0.000 0.215 228 A C 2.213 179.866 177.584 0.114 0.000 1.152 228 A CA 0.656 52.776 52.037 0.138 0.000 0.716 228 A CB -0.152 18.905 19.000 0.094 0.000 0.794 228 A HN 0.286 nan 8.150 nan 0.000 0.465 229 R N -1.195 119.365 120.500 0.100 0.000 2.397 229 R HA 0.090 4.430 4.340 0.000 0.000 0.241 229 R C 1.108 177.474 176.300 0.111 0.000 0.914 229 R CA -0.023 56.124 56.100 0.078 0.000 1.071 229 R CB 0.192 30.517 30.300 0.042 0.000 1.116 229 R HN 0.367 nan 8.270 nan 0.000 0.524 230 Q N -0.385 119.533 119.800 0.196 0.000 2.378 230 Q HA 0.082 4.422 4.340 0.000 0.000 0.205 230 Q C 1.226 177.434 176.000 0.347 0.000 0.954 230 Q CA 1.284 57.261 55.803 0.290 0.000 0.901 230 Q CB 0.766 29.717 28.738 0.355 0.000 0.981 230 Q HN 0.538 nan 8.270 nan 0.000 0.483 231 G N -1.833 107.097 108.800 0.216 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 -0.602 174.049 174.900 -0.414 0.000 0.999 231 G CA -0.694 44.264 45.100 -0.237 0.000 0.723 231 G HN 0.114 nan 8.290 nan 0.000 0.491 232 W N 0.505 121.821 121.300 0.027 0.000 2.538 232 W HA 0.664 5.324 4.660 0.000 0.000 0.322 232 W C 0.534 177.072 176.519 0.033 0.000 1.028 232 W CA -0.741 56.620 57.345 0.026 0.000 1.228 232 W CB 1.366 30.841 29.460 0.024 0.000 1.356 232 W HN 0.040 nan 8.180 nan 0.000 0.452 233 R N 0.784 121.392 120.500 0.181 0.000 2.320 233 R HA 0.154 4.494 4.340 0.000 0.000 0.193 233 R C 0.899 177.265 176.300 0.110 0.000 0.885 233 R CA 0.367 56.542 56.100 0.125 0.000 1.085 233 R CB 0.622 30.962 30.300 0.067 0.000 1.253 233 R HN 0.259 nan 8.270 nan 0.000 0.636 234 R N 0.984 121.543 120.500 0.100 0.000 2.776 234 R HA 0.319 4.659 4.340 0.000 0.000 0.391 234 R C -0.705 175.655 176.300 0.100 0.000 1.116 234 R CA -0.179 55.973 56.100 0.087 0.000 1.056 234 R CB 1.081 31.419 30.300 0.063 0.000 1.369 234 R HN -0.149 nan 8.270 nan 0.000 0.590 235 R N 1.258 121.839 120.500 0.135 0.000 2.599 235 R HA 0.428 4.768 4.340 0.000 0.000 0.295 235 R C 0.358 176.720 176.300 0.102 0.000 0.963 235 R CA -0.844 55.340 56.100 0.141 0.000 0.883 235 R CB 2.001 32.444 30.300 0.238 0.000 1.171 235 R HN 0.161 nan 8.270 nan 0.000 0.450 236 I N -0.877 119.729 120.570 0.060 0.000 3.060 236 I HA 0.194 4.364 4.170 0.000 0.000 0.285 236 I C 1.293 177.400 176.117 -0.017 0.000 1.190 236 I CA 0.008 61.316 61.300 0.014 0.000 1.363 236 I CB 0.658 38.653 38.000 -0.009 0.000 1.396 236 I HN 0.703 nan 8.210 nan 0.000 0.607 237 G N 3.445 112.211 108.800 -0.056 0.000 2.459 237 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 237 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 237 G C 0.500 175.343 174.900 -0.095 0.000 1.183 237 G CA 1.048 46.087 45.100 -0.102 0.000 0.776 237 G HN 1.000 nan 8.290 nan 0.000 0.552 238 N N -1.662 116.997 118.700 -0.068 0.000 2.823 238 N HA 0.198 4.938 4.740 0.000 0.000 0.251 238 N C -0.144 175.336 175.510 -0.050 0.000 1.392 238 N CA -0.731 52.282 53.050 -0.061 0.000 0.864 238 N CB 0.976 39.423 38.487 -0.066 0.000 1.481 238 N HN -0.018 nan 8.380 nan 0.000 0.508 239 L N -0.042 121.154 121.223 -0.046 0.000 2.612 239 L HA 0.369 4.709 4.340 0.000 0.000 0.230 239 L C 1.028 177.872 176.870 -0.043 0.000 1.140 239 L CA 0.422 55.235 54.840 -0.045 0.000 0.896 239 L CB -0.769 41.268 42.059 -0.036 0.000 1.065 239 L HN 0.952 nan 8.230 nan 0.000 0.447 240 G N -0.120 108.658 108.800 -0.038 0.000 2.361 240 G HA2 0.019 3.979 3.960 0.000 0.000 0.331 240 G HA3 0.019 3.979 3.960 0.000 0.000 0.331 240 G C -3.026 171.874 174.900 -0.001 0.000 1.324 240 G CA -0.954 44.132 45.100 -0.023 0.000 0.984 240 G HN -0.141 nan 8.290 nan 0.000 0.586 241 P HA 0.154 nan 4.420 nan 0.000 0.275 241 P C 0.531 177.915 177.300 0.139 0.000 1.266 241 P CA -0.445 62.700 63.100 0.075 0.000 0.793 241 P CB 0.882 32.622 31.700 0.066 0.000 1.074 242 W N 0.994 122.280 121.300 -0.024 0.000 2.333 242 W HA -0.058 4.602 4.660 0.000 0.000 0.316 242 W C -0.042 176.467 176.519 -0.017 0.000 1.215 242 W CA 1.373 58.706 57.345 -0.020 0.000 1.278 242 W CB -0.537 28.912 29.460 -0.018 0.000 1.154 242 W HN 0.300 nan 8.180 nan 0.000 0.486 243 N N 0.713 119.590 118.700 0.295 0.000 2.284 243 N HA 0.208 4.948 4.740 0.000 0.000 0.300 243 N C -2.527 173.030 175.510 0.080 0.000 1.047 243 N CA -1.182 51.959 53.050 0.152 0.000 0.821 243 N CB 1.946 40.469 38.487 0.060 0.000 1.337 243 N HN -0.186 nan 8.380 nan 0.000 0.482 244 P HA 0.058 nan 4.420 nan 0.000 0.267 244 P C -0.280 177.067 177.300 0.077 0.000 1.205 244 P CA -0.177 62.958 63.100 0.058 0.000 0.765 244 P CB 0.349 32.068 31.700 0.030 0.000 0.828 245 S N 4.384 120.142 115.700 0.096 0.000 4.175 245 S HA 0.265 4.735 4.470 0.000 0.000 0.193 245 S C 0.528 175.152 174.600 0.040 0.000 1.373 245 S CA -0.685 57.568 58.200 0.089 0.000 0.908 245 S CB -0.851 62.424 63.200 0.125 0.000 1.547 245 S HN 0.666 nan 8.310 nan 0.000 0.440 246 R N -1.458 119.057 120.500 0.024 0.000 2.753 246 R HA 0.474 4.814 4.340 0.000 0.000 0.272 246 R C -2.105 174.195 176.300 -0.001 0.000 1.034 246 R CA -1.065 55.040 56.100 0.009 0.000 0.869 246 R CB 0.526 30.833 30.300 0.011 0.000 1.264 246 R HN 0.074 nan 8.270 nan 0.000 0.481 247 V N 2.291 122.199 119.914 -0.009 0.000 2.406 247 V HA 0.353 4.473 4.120 0.000 0.000 0.272 247 V C 0.610 176.691 176.094 -0.022 0.000 1.043 247 V CA -0.486 61.802 62.300 -0.019 0.000 0.915 247 V CB 1.147 32.957 31.823 -0.022 0.000 0.988 247 V HN 0.548 nan 8.190 nan 0.000 0.466 248 R N 2.597 123.078 120.500 -0.031 0.000 2.490 248 R HA 0.149 4.489 4.340 0.000 0.000 0.280 248 R C 1.545 177.813 176.300 -0.053 0.000 1.077 248 R CA 0.356 56.435 56.100 -0.036 0.000 1.065 248 R CB 0.987 31.264 30.300 -0.039 0.000 1.003 248 R HN 0.935 nan 8.270 nan 0.000 0.470 249 S N 0.479 116.154 115.700 -0.042 0.000 2.500 249 S HA -0.148 4.322 4.470 0.000 0.000 0.239 249 S C 1.583 176.123 174.600 -0.101 0.000 0.989 249 S CA 1.527 59.698 58.200 -0.048 0.000 0.951 249 S CB -0.303 62.889 63.200 -0.014 0.000 0.759 249 S HN 0.822 nan 8.310 nan 0.000 0.523 250 T N -0.249 114.238 114.554 -0.111 0.000 3.118 250 T HA 0.176 4.526 4.350 0.000 0.000 0.260 250 T C 0.687 175.227 174.700 -0.268 0.000 1.139 250 T CA 0.304 62.303 62.100 -0.167 0.000 1.085 250 T CB -0.717 68.087 68.868 -0.107 0.000 0.934 250 T HN 0.434 nan 8.240 nan 0.000 0.518 251 V N 3.588 123.362 119.914 -0.233 0.000 2.555 251 V HA 0.400 4.520 4.120 0.000 0.000 0.286 251 V C -2.430 173.405 176.094 -0.432 0.000 1.044 251 V CA -2.551 59.591 62.300 -0.264 0.000 1.026 251 V CB 0.746 32.475 31.823 -0.157 0.000 0.981 251 V HN 0.161 nan 8.190 nan 0.000 0.480 252 P HA 0.193 nan 4.420 nan 0.000 0.265 252 P C -0.893 176.183 177.300 -0.374 0.000 1.222 252 P CA 0.325 62.894 63.100 -0.885 0.000 0.767 252 P CB 0.469 31.825 31.700 -0.574 0.000 0.801 253 Q N 0.722 120.395 119.800 -0.212 0.000 2.484 253 Q HA 0.255 4.595 4.340 0.000 0.000 0.285 253 Q C -0.103 176.053 176.000 0.260 0.000 1.097 253 Q CA -1.029 54.809 55.803 0.059 0.000 0.802 253 Q CB 1.917 30.672 28.738 0.027 0.000 1.444 253 Q HN 0.471 nan 8.270 nan 0.000 0.429 254 Q N 0.304 120.210 119.800 0.176 0.000 2.479 254 Q HA 0.343 4.683 4.340 0.000 0.000 0.267 254 Q C -0.416 175.683 176.000 0.163 0.000 1.071 254 Q CA 1.100 57.000 55.803 0.162 0.000 0.935 254 Q CB 0.474 29.272 28.738 0.100 0.000 1.295 254 Q HN 0.814 nan 8.270 nan 0.000 0.476 255 G N 1.661 110.538 108.800 0.129 0.000 2.343 255 G HA2 -0.032 3.928 3.960 0.000 0.000 0.289 255 G HA3 -0.032 3.928 3.960 0.000 0.000 0.289 255 G C -1.556 173.396 174.900 0.086 0.000 1.295 255 G CA -0.825 44.343 45.100 0.114 0.000 0.869 255 G HN 0.542 nan 8.290 nan 0.000 0.522 256 Q N 0.656 120.510 119.800 0.091 0.000 2.330 256 Q HA 0.465 4.805 4.340 0.000 0.000 0.279 256 Q C 0.225 176.289 176.000 0.107 0.000 1.024 256 Q CA 0.928 56.777 55.803 0.077 0.000 0.900 256 Q CB 0.827 29.623 28.738 0.098 0.000 1.221 256 Q HN 1.041 nan 8.270 nan 0.000 0.396 257 T N -0.389 114.188 114.554 0.038 0.000 2.921 257 T HA 0.710 5.060 4.350 0.000 0.000 0.297 257 T C -0.042 174.616 174.700 -0.070 0.000 1.013 257 T CA 0.156 62.294 62.100 0.065 0.000 0.990 257 T CB 1.623 70.482 68.868 -0.014 0.000 1.023 257 T HN 0.862 nan 8.240 nan 0.000 0.447 258 G N 1.909 110.617 108.800 -0.152 0.000 2.712 258 G HA2 0.225 4.185 3.960 0.000 0.000 0.683 258 G HA3 0.225 4.185 3.960 0.000 0.000 0.683 258 G C -0.344 174.199 174.900 -0.595 0.000 1.320 258 G CA 0.034 44.973 45.100 -0.269 0.000 0.847 258 G HN 2.174 nan 8.290 nan 0.000 0.553 259 Y N -0.113 119.929 120.300 -0.431 0.000 3.234 259 Y HA -0.218 4.332 4.550 0.000 0.000 0.207 259 Y C 0.567 176.237 175.900 -0.385 0.000 1.316 259 Y CA 1.857 59.755 58.100 -0.336 0.000 1.309 259 Y CB -1.736 36.570 38.460 -0.256 0.000 1.408 259 Y HN 0.937 nan 8.280 nan 0.000 0.544 260 H N -0.683 118.306 119.070 -0.135 0.000 2.731 260 H HA 0.496 5.052 4.556 0.000 0.000 0.368 260 H C -0.157 175.065 175.328 -0.178 0.000 1.168 260 H CA -0.702 55.267 56.048 -0.131 0.000 1.181 260 H CB 1.135 30.856 29.762 -0.069 0.000 1.743 260 H HN 0.371 nan 8.280 nan 0.000 0.547 261 Q N 1.904 121.697 119.800 -0.012 0.000 2.293 261 Q HA 0.319 4.659 4.340 0.000 0.000 0.251 261 Q C -0.757 175.232 176.000 -0.019 0.000 0.930 261 Q CA -0.690 55.064 55.803 -0.083 0.000 0.893 261 Q CB 0.623 29.296 28.738 -0.109 0.000 1.215 261 Q HN 0.479 nan 8.270 nan 0.000 0.425 262 R N 2.282 122.750 120.500 -0.053 0.000 2.604 262 R HA 0.372 4.712 4.340 0.000 0.000 0.281 262 R C -1.427 174.853 176.300 -0.035 0.000 1.020 262 R CA -0.636 55.466 56.100 0.002 0.000 0.899 262 R CB 2.332 32.629 30.300 -0.005 0.000 1.205 262 R HN 0.644 nan 8.270 nan 0.000 0.450 263 T N 1.924 116.487 114.554 0.015 0.000 2.963 263 T HA 0.186 4.536 4.350 0.000 0.000 0.343 263 T C -0.233 174.499 174.700 0.053 0.000 1.146 263 T CA -0.437 61.679 62.100 0.028 0.000 1.016 263 T CB 0.764 69.669 68.868 0.062 0.000 1.046 263 T HN 0.361 nan 8.240 nan 0.000 0.496 264 E N 3.401 123.621 120.200 0.033 0.000 2.180 264 E HA 0.310 4.660 4.350 0.000 0.000 0.283 264 E C -0.376 176.256 176.600 0.053 0.000 1.061 264 E CA -0.603 55.819 56.400 0.037 0.000 0.861 264 E CB 0.307 30.013 29.700 0.009 0.000 1.056 264 E HN 0.282 nan 8.360 nan 0.000 0.407 265 L N 4.094 125.349 121.223 0.053 0.000 2.466 265 L HA 0.163 4.503 4.340 0.000 0.000 0.257 265 L C 0.236 177.143 176.870 0.062 0.000 1.189 265 L CA 0.060 54.932 54.840 0.053 0.000 0.813 265 L CB 0.273 42.350 42.059 0.030 0.000 1.118 265 L HN 0.645 nan 8.230 nan 0.000 0.471 266 N N 0.870 119.615 118.700 0.075 0.000 2.669 266 N HA -0.198 4.542 4.740 0.000 0.000 0.266 266 N C -0.788 174.856 175.510 0.224 0.000 1.024 266 N CA 0.693 53.806 53.050 0.105 0.000 0.766 266 N CB -0.851 37.592 38.487 -0.073 0.000 0.898 266 N HN 0.392 nan 8.380 nan 0.000 0.548 267 K N 1.145 121.688 120.400 0.239 0.000 2.234 267 K HA 0.218 4.538 4.320 0.000 0.000 0.277 267 K C 0.758 177.492 176.600 0.224 0.000 1.038 267 K CA -0.440 55.971 56.287 0.206 0.000 0.888 267 K CB 1.690 34.269 32.500 0.131 0.000 1.091 267 K HN 0.278 nan 8.250 nan 0.000 0.467 268 R N 3.635 124.237 120.500 0.170 0.000 2.389 268 R HA 0.176 4.516 4.340 0.000 0.000 0.295 268 R C -0.304 175.946 176.300 -0.083 0.000 1.075 268 R CA -0.349 55.680 56.100 -0.118 0.000 1.005 268 R CB 0.374 30.572 30.300 -0.171 0.000 0.987 268 R HN 0.487 nan 8.270 nan 0.000 0.452 269 L N 6.990 128.130 121.223 -0.138 0.000 2.312 269 L HA 0.119 4.459 4.340 0.000 0.000 0.287 269 L C 1.251 178.065 176.870 -0.094 0.000 1.091 269 L CA -0.577 54.203 54.840 -0.100 0.000 0.846 269 L CB 0.850 42.830 42.059 -0.132 0.000 1.219 269 L HN 0.721 nan 8.230 nan 0.000 0.439 270 I N 1.075 121.615 120.570 -0.050 0.000 2.394 270 I HA -0.063 4.107 4.170 0.000 0.000 0.251 270 I C 0.672 176.775 176.117 -0.023 0.000 1.136 270 I CA 1.294 62.575 61.300 -0.031 0.000 1.425 270 I CB -0.667 37.333 38.000 0.001 0.000 1.079 270 I HN 0.684 nan 8.210 nan 0.000 0.425 271 D N -1.173 119.216 120.400 -0.018 0.000 2.685 271 D HA 0.401 5.041 4.640 0.000 0.000 0.236 271 D C -1.260 174.999 176.300 -0.069 0.000 1.233 271 D CA -0.420 53.567 54.000 -0.022 0.000 0.760 271 D CB 1.512 42.337 40.800 0.041 0.000 1.410 271 D HN -0.077 nan 8.370 nan 0.000 0.439 272 I N 2.465 122.944 120.570 -0.153 0.000 2.476 272 I HA 0.702 4.872 4.170 0.000 0.000 0.281 272 I C 0.631 176.507 176.117 -0.402 0.000 1.040 272 I CA -0.441 60.694 61.300 -0.275 0.000 1.094 272 I CB 1.578 39.443 38.000 -0.226 0.000 1.219 272 I HN 0.422 nan 8.210 nan 0.000 0.450 273 G N 4.521 112.819 108.800 -0.837 0.000 3.247 273 G HA2 0.736 4.696 3.960 0.000 0.000 0.226 273 G HA3 0.736 4.696 3.960 0.000 0.000 0.226 273 G C -1.510 172.900 174.900 -0.816 0.000 1.220 273 G CA -0.282 44.344 45.100 -0.791 0.000 0.875 273 G HN 0.535 nan 8.290 nan 0.000 0.606 274 E N -1.866 118.071 120.200 -0.438 0.000 2.378 274 E HA 0.509 4.859 4.350 0.000 0.000 0.283 274 E C -0.265 176.441 176.600 0.177 0.000 0.979 274 E CA 0.105 56.463 56.400 -0.070 0.000 0.795 274 E CB 1.534 31.202 29.700 -0.054 0.000 1.221 274 E HN 1.838 nan 8.360 nan 0.000 0.428 275 G N 2.749 111.707 108.800 0.263 0.000 2.306 275 G HA2 -0.049 3.911 3.960 0.000 0.000 0.262 275 G HA3 -0.049 3.911 3.960 0.000 0.000 0.262 275 G C -0.667 174.350 174.900 0.195 0.000 1.263 275 G CA 0.065 45.287 45.100 0.204 0.000 1.088 275 G HN 0.692 nan 8.290 nan 0.000 0.489 276 D N -0.653 119.814 120.400 0.111 0.000 2.479 276 D HA 0.179 4.819 4.640 0.000 0.000 0.218 276 D C 1.212 177.507 176.300 -0.010 0.000 1.177 276 D CA 0.582 54.611 54.000 0.048 0.000 0.830 276 D CB 0.256 41.081 40.800 0.043 0.000 1.014 276 D HN 0.625 nan 8.370 nan 0.000 0.503 277 E N 1.170 121.374 120.200 0.006 0.000 2.160 277 E HA -0.110 4.240 4.350 0.000 0.000 0.195 277 E C -0.668 175.849 176.600 -0.138 0.000 0.991 277 E CA 1.386 57.768 56.400 -0.030 0.000 0.810 277 E CB -0.610 29.125 29.700 0.058 0.000 0.742 277 E HN 0.413 nan 8.360 nan 0.000 0.466 278 P HA 0.030 nan 4.420 nan 0.000 0.245 278 P C -0.054 177.199 177.300 -0.079 0.000 1.203 278 P CA 0.491 63.426 63.100 -0.275 0.000 0.792 278 P CB 0.350 31.687 31.700 -0.604 0.000 0.997 279 T N 1.061 115.583 114.554 -0.052 0.000 2.926 279 T HA 0.158 4.508 4.350 0.000 0.000 0.307 279 T C 0.391 174.902 174.700 -0.314 0.000 1.059 279 T CA 0.279 62.334 62.100 -0.076 0.000 1.122 279 T CB 0.795 69.659 68.868 -0.008 0.000 0.972 279 T HN -0.247 nan 8.240 nan 0.000 0.545 280 V N 3.316 122.815 119.914 -0.691 0.000 2.617 280 V HA 0.190 4.310 4.120 0.000 0.000 0.298 280 V C 0.261 176.160 176.094 -0.325 0.000 1.048 280 V CA -0.865 61.115 62.300 -0.533 0.000 0.964 280 V CB 1.640 33.015 31.823 -0.746 0.000 1.004 280 V HN 0.830 nan 8.190 nan 0.000 0.466 281 D N 2.733 123.016 120.400 -0.195 0.000 2.455 281 D HA 0.337 4.977 4.640 0.000 0.000 0.241 281 D C 1.169 177.401 176.300 -0.114 0.000 1.138 281 D CA 1.573 55.501 54.000 -0.119 0.000 0.877 281 D CB 1.040 41.797 40.800 -0.073 0.000 1.187 281 D HN 0.943 nan 8.370 nan 0.000 0.451 282 G N 1.068 109.821 108.800 -0.078 0.000 2.253 282 G HA2 -0.057 3.903 3.960 0.000 0.000 0.251 282 G HA3 -0.057 3.903 3.960 0.000 0.000 0.251 282 G C 0.685 175.552 174.900 -0.055 0.000 0.998 282 G CA 0.278 45.345 45.100 -0.055 0.000 0.621 282 G HN 1.439 nan 8.290 nan 0.000 0.524 283 G N -1.376 107.360 108.800 -0.107 0.000 2.675 283 G HA2 0.241 4.201 3.960 0.000 0.000 0.686 283 G HA3 0.241 4.201 3.960 0.000 0.000 0.686 283 G C -0.269 174.583 174.900 -0.081 0.000 1.215 283 G CA -0.169 44.885 45.100 -0.076 0.000 0.777 283 G HN 1.218 nan 8.290 nan 0.000 0.638 284 F N 0.302 120.309 119.950 0.096 0.000 2.543 284 F HA 0.325 4.852 4.527 0.000 0.000 0.375 284 F C 1.650 177.519 175.800 0.116 0.000 1.075 284 F CA -0.055 58.009 58.000 0.106 0.000 1.225 284 F CB 0.933 40.023 39.000 0.150 0.000 1.099 284 F HN 0.367 nan 8.300 nan 0.000 0.561 285 V N 5.713 125.766 119.914 0.231 0.000 2.617 285 V HA -0.129 3.991 4.120 0.000 0.000 0.304 285 V C 0.842 177.044 176.094 0.181 0.000 1.040 285 V CA 0.011 62.404 62.300 0.155 0.000 1.149 285 V CB -0.065 31.820 31.823 0.104 0.000 0.914 285 V HN 0.964 nan 8.190 nan 0.000 0.487 286 N N 2.239 121.021 118.700 0.136 0.000 2.753 286 N HA -0.261 4.479 4.740 0.000 0.000 0.251 286 N C 0.033 175.654 175.510 0.186 0.000 1.097 286 N CA 1.887 55.010 53.050 0.123 0.000 0.786 286 N CB -0.868 37.679 38.487 0.101 0.000 1.137 286 N HN 0.920 nan 8.380 nan 0.000 0.566 287 Y N -0.837 119.513 120.300 0.083 0.000 3.183 287 Y HA 0.503 5.053 4.550 0.000 0.000 0.200 287 Y C 1.402 177.354 175.900 0.085 0.000 0.912 287 Y CA 1.743 59.891 58.100 0.079 0.000 1.642 287 Y CB 0.386 38.901 38.460 0.092 0.000 1.447 287 Y HN 0.144 nan 8.280 nan 0.000 0.421 288 G N 0.487 109.382 108.800 0.158 0.000 2.332 288 G HA2 0.109 4.069 3.960 0.000 0.000 0.265 288 G HA3 0.109 4.069 3.960 0.000 0.000 0.265 288 G C -1.667 173.380 174.900 0.245 0.000 1.329 288 G CA -0.775 44.349 45.100 0.040 0.000 0.949 288 G HN 0.156 nan 8.290 nan 0.000 0.476 289 E N -0.623 119.659 120.200 0.137 0.000 2.191 289 E HA 0.553 4.903 4.350 0.000 0.000 0.278 289 E C -0.625 176.112 176.600 0.229 0.000 0.972 289 E CA -0.750 55.759 56.400 0.181 0.000 0.804 289 E CB 2.725 32.472 29.700 0.078 0.000 1.110 289 E HN 0.325 nan 8.360 nan 0.000 0.394 290 V N 2.400 122.484 119.914 0.283 0.000 2.481 290 V HA 0.248 4.368 4.120 0.000 0.000 0.286 290 V C -0.447 175.737 176.094 0.150 0.000 1.042 290 V CA -0.225 62.219 62.300 0.239 0.000 0.928 290 V CB 1.472 33.439 31.823 0.239 0.000 0.986 290 V HN 0.740 nan 8.190 nan 0.000 0.462 291 D N 2.778 123.265 120.400 0.145 0.000 2.881 291 D HA 0.520 5.160 4.640 0.000 0.000 0.238 291 D C -0.178 176.202 176.300 0.132 0.000 1.368 291 D CA 0.693 54.767 54.000 0.124 0.000 0.871 291 D CB 0.408 41.260 40.800 0.087 0.000 1.516 291 D HN 0.864 nan 8.370 nan 0.000 0.544 292 G N 1.095 110.003 108.800 0.180 0.000 2.335 292 G HA2 0.366 4.326 3.960 0.000 0.000 0.291 292 G HA3 0.366 4.326 3.960 0.000 0.000 0.291 292 G C -2.991 172.021 174.900 0.187 0.000 1.261 292 G CA -0.783 44.408 45.100 0.152 0.000 0.871 292 G HN 0.036 nan 8.290 nan 0.000 0.491 293 P HA 0.375 nan 4.420 nan 0.000 0.262 293 P C -1.175 176.202 177.300 0.128 0.000 1.199 293 P CA 0.479 63.607 63.100 0.046 0.000 0.763 293 P CB -0.055 31.670 31.700 0.041 0.000 0.790 294 Y N 0.194 120.507 120.300 0.021 0.000 2.609 294 Y HA 0.846 5.396 4.550 0.000 0.000 0.342 294 Y C -0.932 174.947 175.900 -0.034 0.000 1.058 294 Y CA -1.201 56.907 58.100 0.014 0.000 1.055 294 Y CB 0.869 39.342 38.460 0.021 0.000 1.292 294 Y HN 0.102 nan 8.280 nan 0.000 0.476 295 T N 3.172 117.854 114.554 0.213 0.000 2.921 295 T HA 0.513 4.863 4.350 0.000 0.000 0.297 295 T C -1.101 173.698 174.700 0.165 0.000 1.013 295 T CA -0.633 61.500 62.100 0.055 0.000 0.990 295 T CB 1.130 69.899 68.868 -0.164 0.000 1.023 295 T HN 0.645 nan 8.240 nan 0.000 0.447 296 L N 3.225 124.529 121.223 0.134 0.000 2.265 296 L HA 0.580 4.920 4.340 0.000 0.000 0.289 296 L C -0.447 176.454 176.870 0.052 0.000 1.033 296 L CA -0.957 53.943 54.840 0.098 0.000 0.814 296 L CB 1.296 43.417 42.059 0.104 0.000 1.203 296 L HN 0.334 nan 8.230 nan 0.000 0.423 297 V N 3.765 123.716 119.914 0.063 0.000 2.427 297 V HA 0.203 4.323 4.120 0.000 0.000 0.286 297 V C 0.389 176.511 176.094 0.047 0.000 1.034 297 V CA -0.844 61.498 62.300 0.069 0.000 0.893 297 V CB 1.732 33.624 31.823 0.116 0.000 0.982 297 V HN 0.643 nan 8.190 nan 0.000 0.452 298 K N 3.699 124.125 120.400 0.044 0.000 2.451 298 K HA 0.433 4.753 4.320 0.000 0.000 0.280 298 K C 0.873 177.503 176.600 0.049 0.000 1.020 298 K CA 1.113 57.428 56.287 0.046 0.000 1.008 298 K CB 0.008 32.540 32.500 0.054 0.000 0.917 298 K HN 1.097 nan 8.250 nan 0.000 0.478 299 G N 2.561 111.385 108.800 0.041 0.000 2.512 299 G HA2 -0.284 3.676 3.960 0.000 0.000 0.254 299 G HA3 -0.284 3.676 3.960 0.000 0.000 0.254 299 G C -0.595 174.315 174.900 0.016 0.000 1.199 299 G CA -0.058 45.061 45.100 0.031 0.000 0.941 299 G HN 0.953 nan 8.290 nan 0.000 0.569 300 S N -1.340 114.364 115.700 0.007 0.000 2.681 300 S HA 0.824 5.294 4.470 0.000 0.000 0.299 300 S C -0.549 174.036 174.600 -0.025 0.000 1.113 300 S CA -0.150 58.043 58.200 -0.012 0.000 1.013 300 S CB 2.386 65.576 63.200 -0.017 0.000 1.076 300 S HN 1.621 nan 8.310 nan 0.000 0.534 301 V N 2.513 122.398 119.914 -0.048 0.000 2.709 301 V HA 0.533 4.653 4.120 0.000 0.000 0.308 301 V C -2.296 173.747 176.094 -0.085 0.000 1.062 301 V CA -1.910 60.345 62.300 -0.076 0.000 0.901 301 V CB 1.960 33.721 31.823 -0.104 0.000 1.003 301 V HN 0.923 nan 8.190 nan 0.000 0.425 302 P HA 0.374 nan 4.420 nan 0.000 0.269 302 P C 0.158 177.396 177.300 -0.104 0.000 1.215 302 P CA 0.890 63.934 63.100 -0.093 0.000 0.780 302 P CB 0.768 32.409 31.700 -0.098 0.000 0.898 303 G N 1.756 110.504 108.800 -0.085 0.000 2.662 303 G HA2 -0.039 3.921 3.960 0.000 0.000 0.686 303 G HA3 -0.039 3.921 3.960 0.000 0.000 0.686 303 G C -3.231 171.639 174.900 -0.049 0.000 1.271 303 G CA -0.704 44.352 45.100 -0.073 0.000 0.816 303 G HN 0.612 nan 8.290 nan 0.000 0.608 304 P HA 0.407 nan 4.420 nan 0.000 0.284 304 P C -0.749 176.551 177.300 0.001 0.000 1.287 304 P CA -0.639 62.459 63.100 -0.003 0.000 0.824 304 P CB 0.986 32.701 31.700 0.024 0.000 1.180 305 D N 0.902 121.308 120.400 0.009 0.000 2.488 305 D HA -0.005 4.635 4.640 0.000 0.000 0.238 305 D C 0.868 177.250 176.300 0.136 0.000 1.138 305 D CA 0.743 54.752 54.000 0.016 0.000 0.873 305 D CB 0.283 41.118 40.800 0.059 0.000 1.183 305 D HN 0.450 nan 8.370 nan 0.000 0.458 306 K N -0.456 120.065 120.400 0.202 0.000 3.612 306 K HA -0.194 4.126 4.320 0.000 0.000 0.260 306 K C 0.751 177.522 176.600 0.285 0.000 1.072 306 K CA 0.660 57.133 56.287 0.310 0.000 1.056 306 K CB -0.723 31.913 32.500 0.227 0.000 1.294 306 K HN 0.396 nan 8.250 nan 0.000 0.532 307 R N 1.838 122.435 120.500 0.161 0.000 2.594 307 R HA 0.235 4.575 4.340 0.000 0.000 0.272 307 R C -0.261 176.068 176.300 0.049 0.000 1.074 307 R CA -0.342 55.825 56.100 0.113 0.000 1.105 307 R CB 0.394 30.706 30.300 0.020 0.000 1.008 307 R HN 0.129 nan 8.270 nan 0.000 0.472 308 L N 5.228 126.422 121.223 -0.048 0.000 2.367 308 L HA 0.210 4.550 4.340 0.000 0.000 0.275 308 L C -0.864 175.824 176.870 -0.302 0.000 1.129 308 L CA 0.063 54.691 54.840 -0.352 0.000 0.839 308 L CB 1.183 43.046 42.059 -0.327 0.000 1.133 308 L HN 0.390 nan 8.230 nan 0.000 0.453 309 V N 3.155 122.852 119.914 -0.363 0.000 2.769 309 V HA 0.720 4.840 4.120 0.000 0.000 0.312 309 V C -0.196 175.644 176.094 -0.425 0.000 1.061 309 V CA -1.020 61.052 62.300 -0.380 0.000 0.931 309 V CB 1.766 33.341 31.823 -0.414 0.000 1.010 309 V HN 0.760 nan 8.190 nan 0.000 0.433 310 R N 1.870 122.120 120.500 -0.416 0.000 2.637 310 R HA 0.665 5.005 4.340 0.000 0.000 0.291 310 R C -1.682 174.557 176.300 -0.103 0.000 0.963 310 R CA -0.369 55.609 56.100 -0.202 0.000 0.901 310 R CB 2.195 32.367 30.300 -0.213 0.000 1.160 310 R HN 0.738 nan 8.270 nan 0.000 0.457 311 F N 1.711 121.840 119.950 0.299 0.000 2.458 311 F HA 0.554 5.081 4.527 0.000 0.000 0.330 311 F C 0.744 176.767 175.800 0.372 0.000 1.082 311 F CA -0.662 57.461 58.000 0.205 0.000 0.995 311 F CB 1.427 40.321 39.000 -0.178 0.000 1.170 311 F HN 0.170 nan 8.300 nan 0.000 0.478 312 R N 2.693 123.459 120.500 0.444 0.000 2.566 312 R HA 0.423 4.764 4.340 0.000 0.000 0.271 312 R C -3.530 173.007 176.300 0.394 0.000 1.071 312 R CA -1.971 54.292 56.100 0.271 0.000 0.915 312 R CB 2.404 32.341 30.300 -0.605 0.000 1.228 312 R HN 0.256 nan 8.270 nan 0.000 0.449 313 P HA 0.033 nan 4.420 nan 0.000 0.264 313 P C -0.529 176.874 177.300 0.171 0.000 1.193 313 P CA 0.231 63.507 63.100 0.294 0.000 0.763 313 P CB 0.708 32.444 31.700 0.061 0.000 0.810 314 A N 3.649 126.585 122.820 0.193 0.000 2.598 314 A HA 0.008 4.328 4.320 0.000 0.000 0.239 314 A C 1.439 179.061 177.584 0.063 0.000 1.032 314 A CA 0.495 52.606 52.037 0.123 0.000 0.760 314 A CB -0.463 18.630 19.000 0.155 0.000 0.946 314 A HN 0.567 nan 8.150 nan 0.000 0.512 315 V N 0.583 120.510 119.914 0.023 0.000 3.354 315 V HA 0.228 4.349 4.120 0.000 0.000 0.258 315 V C 0.823 176.918 176.094 0.002 0.000 1.159 315 V CA 1.115 63.418 62.300 0.005 0.000 1.125 315 V CB -0.865 30.944 31.823 -0.024 0.000 0.774 315 V HN 0.943 nan 8.190 nan 0.000 0.464 316 R N 0.022 120.521 120.500 -0.001 0.000 2.754 316 R HA 0.548 4.888 4.340 0.000 0.000 0.255 316 R C -3.299 172.982 176.300 -0.032 0.000 1.723 316 R CA -1.290 54.801 56.100 -0.014 0.000 1.596 316 R CB 0.086 30.375 30.300 -0.019 0.000 1.424 316 R HN 0.250 nan 8.270 nan 0.000 0.662 317 P HA 0.254 nan 4.420 nan 0.000 0.277 317 P C -0.262 176.967 177.300 -0.117 0.000 1.240 317 P CA -0.613 62.429 63.100 -0.097 0.000 0.798 317 P CB 0.879 32.557 31.700 -0.037 0.000 0.979 318 N N 0.020 118.601 118.700 -0.198 0.000 2.454 318 N HA 0.048 4.788 4.740 0.000 0.000 0.177 318 N C -0.152 175.280 175.510 -0.130 0.000 1.049 318 N CA 0.812 53.777 53.050 -0.142 0.000 0.887 318 N CB 0.208 38.610 38.487 -0.141 0.000 1.095 318 N HN 0.471 nan 8.380 nan 0.000 0.446 319 D N 0.681 120.955 120.400 -0.210 0.000 2.326 319 D HA 0.189 4.829 4.640 0.000 0.000 0.248 319 D C -0.124 176.195 176.300 0.032 0.000 1.001 319 D CA -0.353 53.598 54.000 -0.082 0.000 0.961 319 D CB 1.652 42.419 40.800 -0.055 0.000 1.183 319 D HN -0.133 nan 8.370 nan 0.000 0.502 320 Q N 0.499 120.352 119.800 0.089 0.000 2.306 320 Q HA 0.331 4.671 4.340 0.000 0.000 0.241 320 Q C -2.472 173.638 176.000 0.183 0.000 0.948 320 Q CA -1.214 54.655 55.803 0.110 0.000 0.886 320 Q CB 0.884 29.662 28.738 0.066 0.000 1.227 320 Q HN 0.022 nan 8.270 nan 0.000 0.457 321 P HA 0.149 nan 4.420 nan 0.000 0.271 321 P C -1.332 176.004 177.300 0.059 0.000 1.216 321 P CA 0.093 63.260 63.100 0.112 0.000 0.776 321 P CB 0.647 32.389 31.700 0.069 0.000 0.881 322 R N 2.516 123.029 120.500 0.021 0.000 2.494 322 R HA 0.319 4.659 4.340 0.000 0.000 0.284 322 R C -0.260 176.025 176.300 -0.025 0.000 1.525 322 R CA -0.400 55.706 56.100 0.009 0.000 1.460 322 R CB 0.181 30.496 30.300 0.025 0.000 1.134 322 R HN 0.429 nan 8.270 nan 0.000 0.592 323 L N 1.710 122.920 121.223 -0.021 0.000 2.503 323 L HA -0.001 4.339 4.340 0.000 0.000 0.287 323 L C 0.049 176.901 176.870 -0.030 0.000 1.252 323 L CA 0.133 54.954 54.840 -0.032 0.000 0.835 323 L CB 0.129 42.174 42.059 -0.024 0.000 1.099 323 L HN 0.636 nan 8.230 nan 0.000 0.516 324 D N 0.252 120.630 120.400 -0.036 0.000 3.061 324 D HA -0.140 4.500 4.640 0.000 0.000 0.203 324 D C -2.331 173.956 176.300 -0.021 0.000 1.245 324 D CA 0.132 54.113 54.000 -0.030 0.000 0.812 324 D CB -1.041 39.743 40.800 -0.026 0.000 0.857 324 D HN 0.325 nan 8.370 nan 0.000 0.387 325 P HA 0.053 nan 4.420 nan 0.000 0.271 325 P C -0.048 177.251 177.300 -0.000 0.000 1.216 325 P CA -0.247 62.847 63.100 -0.010 0.000 0.776 325 P CB 0.667 32.359 31.700 -0.015 0.000 0.881 326 E N 1.935 122.140 120.200 0.008 0.000 2.257 326 E HA 0.169 4.519 4.350 0.000 0.000 0.278 326 E C -0.986 175.628 176.600 0.023 0.000 1.049 326 E CA -0.384 56.025 56.400 0.015 0.000 0.876 326 E CB 0.383 30.093 29.700 0.017 0.000 1.035 326 E HN 0.106 nan 8.360 nan 0.000 0.419 327 V N 6.981 126.910 119.914 0.026 0.000 2.333 327 V HA 0.204 4.324 4.120 0.000 0.000 0.274 327 V C 1.106 177.230 176.094 0.051 0.000 1.028 327 V CA -0.309 62.011 62.300 0.034 0.000 0.851 327 V CB 1.095 32.934 31.823 0.026 0.000 1.000 327 V HN 0.760 nan 8.190 nan 0.000 0.456 328 R N 2.888 123.430 120.500 0.071 0.000 2.210 328 R HA 0.164 4.504 4.340 0.000 0.000 0.203 328 R C -0.398 176.011 176.300 0.182 0.000 1.010 328 R CA 0.558 56.715 56.100 0.096 0.000 1.008 328 R CB 0.474 30.822 30.300 0.080 0.000 0.923 328 R HN 0.629 nan 8.270 nan 0.000 0.469 329 Y N -0.557 119.737 120.300 -0.010 0.000 2.480 329 Y HA 0.272 4.822 4.550 0.000 0.000 0.329 329 Y C -1.736 174.128 175.900 -0.059 0.000 1.127 329 Y CA -1.349 56.733 58.100 -0.031 0.000 1.037 329 Y CB 1.536 39.976 38.460 -0.033 0.000 1.320 329 Y HN -0.370 nan 8.280 nan 0.000 0.446 330 V N 4.974 124.427 119.914 -0.768 0.000 2.407 330 V HA 0.396 4.516 4.120 0.000 0.000 0.291 330 V C -0.088 175.329 176.094 -1.128 0.000 1.018 330 V CA -0.811 61.065 62.300 -0.708 0.000 0.842 330 V CB 1.544 33.169 31.823 -0.329 0.000 0.996 330 V HN 0.809 nan 8.190 nan 0.000 0.426 331 S N 4.005 119.083 115.700 -1.037 0.000 2.531 331 S HA 0.243 4.713 4.470 0.000 0.000 0.279 331 S C 0.786 175.159 174.600 -0.378 0.000 1.305 331 S CA -0.332 57.413 58.200 -0.759 0.000 1.058 331 S CB 0.190 62.920 63.200 -0.783 0.000 0.899 331 S HN 0.770 nan 8.310 nan 0.000 0.493 332 N N 2.837 121.404 118.700 -0.223 0.000 2.197 332 N HA 0.067 4.807 4.740 0.000 0.000 0.228 332 N C -0.225 175.219 175.510 -0.111 0.000 1.212 332 N CA -0.173 52.778 53.050 -0.165 0.000 0.883 332 N CB 0.491 38.905 38.487 -0.122 0.000 1.107 332 N HN 0.764 nan 8.380 nan 0.000 0.519 333 E N 1.559 121.725 120.200 -0.057 0.000 2.414 333 E HA -0.002 4.348 4.350 0.000 0.000 0.263 333 E C -0.023 176.548 176.600 -0.049 0.000 1.000 333 E CA 0.076 56.468 56.400 -0.012 0.000 0.914 333 E CB 0.699 30.433 29.700 0.057 0.000 0.948 333 E HN -0.022 nan 8.360 nan 0.000 0.444 334 S N 3.222 118.893 115.700 -0.048 0.000 2.561 334 S HA -0.070 4.400 4.470 0.000 0.000 0.294 334 S C 0.662 175.236 174.600 -0.043 0.000 1.294 334 S CA -0.196 57.965 58.200 -0.065 0.000 1.055 334 S CB 0.261 63.438 63.200 -0.040 0.000 0.819 334 S HN 0.570 nan 8.310 nan 0.000 0.503 335 N N 2.690 121.355 118.700 -0.058 0.000 2.336 335 N HA 0.107 4.847 4.740 0.000 0.000 0.189 335 N C -0.474 175.038 175.510 0.004 0.000 1.113 335 N CA 0.304 53.347 53.050 -0.012 0.000 0.858 335 N CB 0.270 38.761 38.487 0.006 0.000 0.970 335 N HN 0.637 nan 8.380 nan 0.000 0.471 336 Q N 0.045 119.842 119.800 -0.005 0.000 2.372 336 Q HA 0.592 4.932 4.340 0.000 0.000 0.259 336 Q C 0.223 176.224 176.000 0.002 0.000 0.993 336 Q CA -0.618 55.186 55.803 0.002 0.000 0.854 336 Q CB 1.743 30.480 28.738 -0.001 0.000 1.231 336 Q HN 0.208 nan 8.270 nan 0.000 0.462 337 G N 0.000 108.803 108.800 0.006 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 45.103 45.100 0.006 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925