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 2otl_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 0.854 120.653 119.800 -0.003 0.000 2.541 2 Q HA -0.099 4.241 4.340 0.000 0.000 0.257 2 Q C -2.176 173.823 176.000 -0.003 0.000 1.359 2 Q CA 0.005 55.806 55.803 -0.004 0.000 0.725 2 Q CB -0.604 28.130 28.738 -0.007 0.000 0.833 2 Q HN 0.253 nan 8.270 nan 0.000 0.310 3 P HA 0.052 nan 4.420 nan 0.000 0.267 3 P C -0.286 177.014 177.300 0.000 0.000 1.200 3 P CA 0.007 63.108 63.100 0.001 0.000 0.772 3 P CB 0.734 32.436 31.700 0.003 0.000 0.855 4 S N 1.814 117.515 115.700 0.001 0.000 2.608 4 S HA 0.447 4.917 4.470 0.000 0.000 0.261 4 S C 0.173 174.775 174.600 0.003 0.000 1.314 4 S CA -0.261 57.939 58.200 0.001 0.000 0.992 4 S CB 0.272 63.473 63.200 0.001 0.000 0.935 4 S HN 0.540 nan 8.310 nan 0.000 0.564 5 R N 0.931 121.434 120.500 0.004 0.000 2.979 5 R HA 0.241 4.581 4.340 0.000 0.000 0.245 5 R C -3.374 172.932 176.300 0.010 0.000 1.104 5 R CA -1.058 55.047 56.100 0.008 0.000 1.056 5 R CB 0.211 30.516 30.300 0.008 0.000 1.265 5 R HN 0.466 nan 8.270 nan 0.000 0.470 6 P HA 0.172 nan 4.420 nan 0.000 0.269 6 P C -0.852 176.462 177.300 0.022 0.000 1.215 6 P CA -0.399 62.712 63.100 0.019 0.000 0.780 6 P CB 0.443 32.159 31.700 0.027 0.000 0.898 7 R N 1.038 121.550 120.500 0.020 0.000 2.784 7 R HA 0.237 4.577 4.340 0.000 0.000 0.266 7 R C -0.161 176.168 176.300 0.049 0.000 1.044 7 R CA -0.189 55.921 56.100 0.016 0.000 1.151 7 R CB -0.167 30.130 30.300 -0.005 0.000 1.037 7 R HN 0.138 nan 8.270 nan 0.000 0.478 8 K N 1.897 122.328 120.400 0.052 0.000 2.315 8 K HA 0.302 4.622 4.320 0.000 0.000 0.291 8 K C 0.421 177.161 176.600 0.233 0.000 1.074 8 K CA 0.864 57.222 56.287 0.119 0.000 0.936 8 K CB 0.203 32.771 32.500 0.113 0.000 1.049 8 K HN 0.920 nan 8.250 nan 0.000 0.471 9 G N 1.505 110.454 108.800 0.249 0.000 2.758 9 G HA2 -0.228 3.732 3.960 0.000 0.000 0.686 9 G HA3 -0.228 3.732 3.960 0.000 0.000 0.686 9 G C -0.477 174.620 174.900 0.330 0.000 1.389 9 G CA -0.366 44.949 45.100 0.357 0.000 0.845 9 G HN 0.554 nan 8.290 nan 0.000 0.572 10 S N -0.819 115.089 115.700 0.346 0.000 2.585 10 S HA 0.583 5.053 4.470 0.000 0.000 0.277 10 S C 1.038 175.848 174.600 0.350 0.000 1.241 10 S CA -0.693 57.690 58.200 0.304 0.000 1.041 10 S CB 1.106 64.523 63.200 0.362 0.000 0.987 10 S HN 0.976 nan 8.310 nan 0.000 0.512 11 L N 4.656 125.989 121.223 0.183 0.000 2.628 11 L HA 0.367 4.707 4.340 0.000 0.000 0.229 11 L C 1.996 178.882 176.870 0.028 0.000 1.137 11 L CA 0.707 55.625 54.840 0.130 0.000 0.909 11 L CB -0.538 41.548 42.059 0.045 0.000 1.137 11 L HN 0.938 nan 8.230 nan 0.000 0.470 12 G N -2.122 106.630 108.800 -0.081 0.000 3.042 12 G HA2 -0.069 3.891 3.960 0.000 0.000 0.212 12 G HA3 -0.069 3.891 3.960 0.000 0.000 0.212 12 G C 0.627 175.182 174.900 -0.576 0.000 1.166 12 G CA 0.007 44.889 45.100 -0.364 0.000 0.767 12 G HN 0.292 nan 8.290 nan 0.000 0.546 13 F N 1.161 121.105 119.950 -0.011 0.000 2.908 13 F HA 0.486 5.013 4.527 0.000 0.000 0.328 13 F C 1.117 176.860 175.800 -0.097 0.000 1.211 13 F CA -0.811 57.147 58.000 -0.070 0.000 1.291 13 F CB 1.079 40.012 39.000 -0.112 0.000 0.962 13 F HN 0.086 nan 8.300 nan 0.000 0.505 14 G N 0.327 109.163 108.800 0.061 0.000 2.644 14 G HA2 0.648 4.608 3.960 0.000 0.000 0.307 14 G HA3 0.648 4.608 3.960 0.000 0.000 0.307 14 G C -2.390 172.525 174.900 0.025 0.000 1.250 14 G CA -1.348 43.784 45.100 0.053 0.000 0.996 14 G HN -0.053 nan 8.290 nan 0.000 0.489 15 P HA 0.316 nan 4.420 nan 0.000 0.271 15 P C -0.579 176.729 177.300 0.015 0.000 1.218 15 P CA -0.540 62.595 63.100 0.059 0.000 0.780 15 P CB 1.132 32.869 31.700 0.062 0.000 0.901 16 R N 1.718 122.233 120.500 0.024 0.000 3.688 16 R HA 0.096 4.436 4.340 0.000 0.000 0.194 16 R C 0.729 177.072 176.300 0.072 0.000 1.677 16 R CA 0.160 56.187 56.100 -0.121 0.000 1.351 16 R CB -0.686 29.560 30.300 -0.090 0.000 1.338 16 R HN 0.485 nan 8.270 nan 0.000 0.731 17 K N -0.395 120.068 120.400 0.104 0.000 2.313 17 K HA 0.501 4.821 4.320 0.000 0.000 0.235 17 K C -0.521 176.252 176.600 0.287 0.000 1.035 17 K CA -1.061 55.337 56.287 0.185 0.000 0.868 17 K CB 1.459 34.028 32.500 0.115 0.000 1.232 17 K HN -0.005 nan 8.250 nan 0.000 0.459 18 R N 0.850 121.478 120.500 0.213 0.000 2.537 18 R HA 0.045 4.385 4.340 0.000 0.000 0.280 18 R C 0.061 176.494 176.300 0.222 0.000 1.058 18 R CA -0.064 56.190 56.100 0.255 0.000 1.057 18 R CB 0.952 31.368 30.300 0.194 0.000 0.973 18 R HN 0.605 nan 8.270 nan 0.000 0.438 19 S N 1.011 116.823 115.700 0.187 0.000 2.562 19 S HA -0.027 4.443 4.470 0.000 0.000 0.281 19 S C 1.206 175.853 174.600 0.078 0.000 1.333 19 S CA -0.293 57.923 58.200 0.027 0.000 1.052 19 S CB 1.030 64.092 63.200 -0.230 0.000 0.884 19 S HN 0.602 nan 8.310 nan 0.000 0.506 20 T N 3.417 117.995 114.554 0.039 0.000 2.857 20 T HA 0.056 4.406 4.350 0.000 0.000 0.266 20 T C 0.276 175.000 174.700 0.041 0.000 1.048 20 T CA 0.954 63.083 62.100 0.048 0.000 1.139 20 T CB 0.002 68.889 68.868 0.032 0.000 0.874 20 T HN 0.516 nan 8.240 nan 0.000 0.455 21 S N 0.281 115.979 115.700 -0.003 0.000 2.561 21 S HA 0.290 4.760 4.470 0.000 0.000 0.303 21 S C 0.625 175.184 174.600 -0.068 0.000 1.110 21 S CA -0.728 57.466 58.200 -0.009 0.000 1.034 21 S CB 2.469 65.659 63.200 -0.017 0.000 1.010 21 S HN 0.386 nan 8.310 nan 0.000 0.482 22 E N 2.241 122.426 120.200 -0.024 0.000 2.204 22 E HA -0.072 4.278 4.350 0.000 0.000 0.194 22 E C -0.068 176.469 176.600 -0.104 0.000 0.989 22 E CA 0.801 57.155 56.400 -0.077 0.000 0.824 22 E CB 0.240 29.984 29.700 0.073 0.000 0.756 22 E HN 0.516 nan 8.360 nan 0.000 0.477 23 T N 3.387 117.901 114.554 -0.068 0.000 2.749 23 T HA 0.235 4.585 4.350 0.000 0.000 0.295 23 T C -2.482 172.136 174.700 -0.137 0.000 0.936 23 T CA -1.464 60.583 62.100 -0.088 0.000 1.060 23 T CB 1.446 70.292 68.868 -0.035 0.000 0.904 23 T HN 0.058 nan 8.240 nan 0.000 0.500 24 P HA 0.254 nan 4.420 nan 0.000 0.272 24 P C -0.516 176.594 177.300 -0.316 0.000 1.223 24 P CA -0.515 62.405 63.100 -0.300 0.000 0.784 24 P CB 0.565 32.011 31.700 -0.422 0.000 0.923 25 R N 2.466 122.778 120.500 -0.314 0.000 2.451 25 R HA 0.391 4.731 4.340 0.000 0.000 0.307 25 R C -0.568 175.548 176.300 -0.307 0.000 0.965 25 R CA -0.628 55.336 56.100 -0.227 0.000 0.865 25 R CB 0.229 30.483 30.300 -0.076 0.000 1.174 25 R HN 0.429 nan 8.270 nan 0.000 0.455 26 F N 1.913 121.730 119.950 -0.222 0.000 2.484 26 F HA 0.048 4.575 4.527 0.000 0.000 0.360 26 F C 1.802 177.345 175.800 -0.428 0.000 1.101 26 F CA 0.108 57.849 58.000 -0.431 0.000 1.251 26 F CB 0.718 39.192 39.000 -0.877 0.000 1.132 26 F HN 0.571 nan 8.300 nan 0.000 0.570 27 N N -0.548 118.059 118.700 -0.155 0.000 2.214 27 N HA 0.198 4.938 4.740 0.000 0.000 0.214 27 N C -0.666 174.726 175.510 -0.198 0.000 1.132 27 N CA -0.174 52.792 53.050 -0.140 0.000 0.856 27 N CB 0.563 39.007 38.487 -0.072 0.000 1.020 27 N HN 0.322 nan 8.380 nan 0.000 0.509 28 S N -0.737 114.735 115.700 -0.379 0.000 2.579 28 S HA 0.518 4.988 4.470 0.000 0.000 0.272 28 S C -1.876 172.345 174.600 -0.633 0.000 1.141 28 S CA -0.761 57.241 58.200 -0.330 0.000 0.843 28 S CB 1.110 64.215 63.200 -0.158 0.000 1.122 28 S HN 0.339 nan 8.310 nan 0.000 0.468 29 W N 0.770 122.048 121.300 -0.037 0.000 3.031 29 W HA 0.529 5.189 4.660 0.000 0.000 0.337 29 W C -2.684 173.795 176.519 -0.067 0.000 1.187 29 W CA -1.861 55.438 57.345 -0.076 0.000 1.166 29 W CB 0.584 30.007 29.460 -0.062 0.000 1.437 29 W HN 0.418 nan 8.180 nan 0.000 0.551 30 P HA 0.128 nan 4.420 nan 0.000 0.272 30 P C -0.224 177.125 177.300 0.081 0.000 1.240 30 P CA -0.304 62.859 63.100 0.104 0.000 0.791 30 P CB 0.647 32.395 31.700 0.080 0.000 0.978 31 S N -0.161 115.564 115.700 0.042 0.000 2.603 31 S HA 0.155 4.625 4.470 0.000 0.000 0.268 31 S C -0.101 174.500 174.600 0.002 0.000 1.317 31 S CA -0.621 57.592 58.200 0.022 0.000 1.012 31 S CB 0.188 63.396 63.200 0.013 0.000 0.926 31 S HN 0.278 nan 8.310 nan 0.000 0.539 32 D N 1.956 122.350 120.400 -0.009 0.000 2.508 32 D HA 0.215 4.855 4.640 0.000 0.000 0.224 32 D C 0.178 176.462 176.300 -0.025 0.000 1.171 32 D CA 0.077 54.061 54.000 -0.026 0.000 1.006 32 D CB 0.463 41.245 40.800 -0.030 0.000 1.073 32 D HN 0.578 nan 8.370 nan 0.000 0.513 33 D N 1.102 121.485 120.400 -0.028 0.000 2.799 33 D HA 0.041 4.681 4.640 0.000 0.000 0.267 33 D C 1.430 177.707 176.300 -0.038 0.000 1.468 33 D CA 0.135 54.119 54.000 -0.027 0.000 1.077 33 D CB 0.732 41.520 40.800 -0.020 0.000 1.065 33 D HN 0.335 nan 8.370 nan 0.000 0.359 34 G N 0.422 109.193 108.800 -0.047 0.000 2.394 34 G HA2 0.032 3.992 3.960 0.000 0.000 0.256 34 G HA3 0.032 3.992 3.960 0.000 0.000 0.256 34 G C 0.193 175.044 174.900 -0.080 0.000 1.504 34 G CA -0.133 44.930 45.100 -0.060 0.000 1.051 34 G HN 0.260 nan 8.290 nan 0.000 0.550 35 Q N 0.214 119.952 119.800 -0.104 0.000 2.382 35 Q HA 0.244 4.584 4.340 0.000 0.000 0.229 35 Q C -2.293 173.588 176.000 -0.198 0.000 1.006 35 Q CA -1.414 54.303 55.803 -0.143 0.000 0.916 35 Q CB 0.426 29.071 28.738 -0.156 0.000 1.235 35 Q HN 0.177 nan 8.270 nan 0.000 0.512 36 P HA 0.030 nan 4.420 nan 0.000 0.261 36 P C -0.750 176.265 177.300 -0.475 0.000 1.183 36 P CA 0.508 63.411 63.100 -0.328 0.000 0.761 36 P CB 0.394 31.875 31.700 -0.366 0.000 0.785 37 G N 1.315 110.020 108.800 -0.159 0.000 2.632 37 G HA2 0.391 4.351 3.960 0.000 0.000 0.292 37 G HA3 0.391 4.351 3.960 0.000 0.000 0.292 37 G C -1.339 173.556 174.900 -0.009 0.000 1.465 37 G CA -0.569 44.513 45.100 -0.030 0.000 0.824 37 G HN 0.281 nan 8.290 nan 0.000 0.509 38 V N 0.968 120.888 119.914 0.011 0.000 2.572 38 V HA 0.131 4.251 4.120 0.000 0.000 0.291 38 V C 0.874 176.931 176.094 -0.063 0.000 1.039 38 V CA 0.288 62.565 62.300 -0.038 0.000 1.055 38 V CB 1.286 33.120 31.823 0.018 0.000 0.969 38 V HN 0.769 nan 8.190 nan 0.000 0.482 39 Q N 3.322 123.065 119.800 -0.095 0.000 2.297 39 Q HA 0.446 4.786 4.340 0.000 0.000 0.265 39 Q C 0.622 176.723 176.000 0.168 0.000 0.904 39 Q CA 0.090 55.877 55.803 -0.026 0.000 0.969 39 Q CB 0.684 29.396 28.738 -0.044 0.000 1.115 39 Q HN 0.990 nan 8.270 nan 0.000 0.433 40 G N -0.019 108.914 108.800 0.222 0.000 2.355 40 G HA2 0.382 4.342 3.960 0.000 0.000 0.296 40 G HA3 0.382 4.342 3.960 0.000 0.000 0.296 40 G C -2.146 173.130 174.900 0.626 0.000 1.507 40 G CA -0.657 44.729 45.100 0.477 0.000 0.823 40 G HN 0.090 nan 8.290 nan 0.000 0.569 41 F N -0.226 120.049 119.950 0.541 0.000 2.923 41 F HA 0.897 5.424 4.527 0.000 0.000 0.323 41 F C -0.346 175.735 175.800 0.468 0.000 1.189 41 F CA 0.150 58.402 58.000 0.420 0.000 0.930 41 F CB 1.859 41.084 39.000 0.374 0.000 1.414 41 F HN 1.298 nan 8.300 nan 0.000 0.496 42 A N 0.291 123.098 122.820 -0.021 0.000 2.593 42 A HA 0.917 5.237 4.320 0.000 0.000 0.290 42 A C -1.043 176.561 177.584 0.033 0.000 1.126 42 A CA -0.092 51.979 52.037 0.057 0.000 0.695 42 A CB 1.412 20.306 19.000 -0.176 0.000 1.290 42 A HN 1.594 nan 8.150 nan 0.000 0.414 43 G N -1.415 107.364 108.800 -0.035 0.000 2.650 43 G HA2 0.588 4.548 3.960 0.000 0.000 0.310 43 G HA3 0.588 4.548 3.960 0.000 0.000 0.310 43 G C -2.202 172.471 174.900 -0.378 0.000 1.270 43 G CA -0.384 44.698 45.100 -0.030 0.000 0.810 43 G HN 0.757 nan 8.290 nan 0.000 0.493 44 Y N 0.385 120.741 120.300 0.093 0.000 2.354 44 Y HA 0.475 5.025 4.550 0.000 0.000 0.330 44 Y C 0.372 176.243 175.900 -0.048 0.000 1.011 44 Y CA -0.817 57.311 58.100 0.047 0.000 1.099 44 Y CB 2.353 40.882 38.460 0.116 0.000 1.179 44 Y HN 0.513 nan 8.280 nan 0.000 0.442 45 K N 1.916 122.317 120.400 0.002 0.000 2.484 45 K HA 0.327 4.647 4.320 0.000 0.000 0.280 45 K C 0.323 176.625 176.600 -0.497 0.000 1.013 45 K CA 0.739 56.917 56.287 -0.182 0.000 1.029 45 K CB 0.693 33.105 32.500 -0.148 0.000 0.902 45 K HN 0.919 nan 8.250 nan 0.000 0.481 46 A N 3.698 126.047 122.820 -0.784 0.000 1.970 46 A HA 0.421 4.741 4.320 0.000 0.000 0.204 46 A C 0.760 177.655 177.584 -1.149 0.000 1.325 46 A CA 1.011 52.111 52.037 -1.562 0.000 0.767 46 A CB 0.166 18.332 19.000 -1.389 0.000 0.949 46 A HN 0.899 nan 8.150 nan 0.000 0.481 47 G N -1.800 106.446 108.800 -0.923 0.000 2.344 47 G HA2 0.437 4.397 3.960 0.000 0.000 0.282 47 G HA3 0.437 4.397 3.960 0.000 0.000 0.282 47 G C -1.243 173.454 174.900 -0.338 0.000 1.281 47 G CA -0.467 44.291 45.100 -0.571 0.000 0.877 47 G HN 0.210 nan 8.290 nan 0.000 0.494 48 M N 0.361 119.951 119.600 -0.018 0.000 2.644 48 M HA 0.747 5.227 4.480 0.000 0.000 0.304 48 M C -0.275 176.159 176.300 0.224 0.000 1.215 48 M CA -0.661 54.686 55.300 0.077 0.000 0.871 48 M CB 2.818 35.444 32.600 0.043 0.000 1.740 48 M HN 0.955 nan 8.290 nan 0.000 0.464 49 T N -2.360 112.295 114.554 0.168 0.000 2.718 49 T HA 0.514 4.864 4.350 0.000 0.000 0.306 49 T C -1.322 173.483 174.700 0.175 0.000 1.485 49 T CA -1.117 61.085 62.100 0.170 0.000 0.997 49 T CB 1.346 70.261 68.868 0.079 0.000 1.504 49 T HN 0.778 nan 8.240 nan 0.000 0.497 50 H N -1.016 118.048 119.070 -0.010 0.000 2.616 50 H HA 0.885 5.441 4.556 0.000 0.000 0.353 50 H C -1.393 173.904 175.328 -0.052 0.000 1.170 50 H CA -1.346 54.696 56.048 -0.010 0.000 1.212 50 H CB 1.263 31.034 29.762 0.016 0.000 1.653 50 H HN 0.510 nan 8.280 nan 0.000 0.537 51 V N 1.961 121.890 119.914 0.026 0.000 2.823 51 V HA 0.249 4.369 4.120 0.000 0.000 0.312 51 V C -0.377 175.744 176.094 0.046 0.000 1.072 51 V CA -0.913 61.357 62.300 -0.050 0.000 0.937 51 V CB 2.382 34.194 31.823 -0.017 0.000 1.013 51 V HN 0.657 nan 8.190 nan 0.000 0.430 52 V N 5.939 125.893 119.914 0.066 0.000 2.394 52 V HA 0.515 4.635 4.120 0.000 0.000 0.282 52 V C -0.391 175.753 176.094 0.084 0.000 1.031 52 V CA -0.408 61.966 62.300 0.123 0.000 0.881 52 V CB 1.331 33.272 31.823 0.197 0.000 0.982 52 V HN 0.527 nan 8.190 nan 0.000 0.451 53 L N 4.799 126.063 121.223 0.068 0.000 2.309 53 L HA 0.661 5.001 4.340 0.000 0.000 0.261 53 L C -0.270 176.626 176.870 0.044 0.000 1.021 53 L CA -0.431 54.438 54.840 0.048 0.000 0.823 53 L CB 2.410 44.492 42.059 0.038 0.000 1.366 53 L HN 0.383 nan 8.230 nan 0.000 0.423 54 V N 2.298 122.232 119.914 0.034 0.000 2.439 54 V HA 0.304 4.424 4.120 0.000 0.000 0.282 54 V C 0.334 176.444 176.094 0.027 0.000 1.039 54 V CA -0.938 61.380 62.300 0.029 0.000 0.913 54 V CB 1.285 33.122 31.823 0.024 0.000 0.983 54 V HN 0.710 nan 8.190 nan 0.000 0.460 55 N N 3.881 122.598 118.700 0.028 0.000 2.386 55 N HA -0.069 4.671 4.740 0.000 0.000 0.273 55 N C 0.688 176.214 175.510 0.026 0.000 1.331 55 N CA 0.550 53.617 53.050 0.028 0.000 0.891 55 N CB 0.621 39.125 38.487 0.028 0.000 1.139 55 N HN 0.726 nan 8.380 nan 0.000 0.487 56 D N 2.158 122.575 120.400 0.028 0.000 2.305 56 D HA -0.066 4.574 4.640 0.000 0.000 0.206 56 D C -0.231 176.089 176.300 0.033 0.000 0.974 56 D CA 0.369 54.384 54.000 0.026 0.000 0.871 56 D CB 0.478 41.292 40.800 0.022 0.000 0.947 56 D HN 0.642 nan 8.370 nan 0.000 0.516 57 E N 1.824 122.047 120.200 0.039 0.000 2.328 57 E HA -0.003 4.347 4.350 0.000 0.000 0.265 57 E C -1.525 175.094 176.600 0.031 0.000 1.057 57 E CA -1.446 54.979 56.400 0.041 0.000 0.916 57 E CB 1.441 31.168 29.700 0.045 0.000 0.993 57 E HN 0.065 nan 8.360 nan 0.000 0.446 58 P HA -0.138 nan 4.420 nan 0.000 0.220 58 P C 0.193 177.505 177.300 0.020 0.000 1.148 58 P CA 0.995 64.109 63.100 0.023 0.000 0.803 58 P CB 0.360 32.074 31.700 0.022 0.000 0.782 59 N N -0.420 118.293 118.700 0.022 0.000 2.336 59 N HA 0.010 4.750 4.740 0.000 0.000 0.189 59 N C 0.607 176.128 175.510 0.018 0.000 1.113 59 N CA 0.289 53.350 53.050 0.018 0.000 0.858 59 N CB 0.156 38.654 38.487 0.018 0.000 0.970 59 N HN 0.112 nan 8.380 nan 0.000 0.471 60 S N 1.129 116.842 115.700 0.021 0.000 2.525 60 S HA 0.342 4.812 4.470 0.000 0.000 0.278 60 S C -1.712 172.899 174.600 0.018 0.000 1.234 60 S CA -1.443 56.769 58.200 0.021 0.000 1.058 60 S CB 1.628 64.843 63.200 0.025 0.000 0.983 60 S HN -0.117 nan 8.310 nan 0.000 0.495 61 P HA 0.107 nan 4.420 nan 0.000 0.226 61 P C 0.657 177.966 177.300 0.015 0.000 1.153 61 P CA 0.696 63.804 63.100 0.014 0.000 0.777 61 P CB 0.144 31.852 31.700 0.013 0.000 0.794 62 R N -0.305 120.206 120.500 0.017 0.000 2.317 62 R HA 0.077 4.417 4.340 0.000 0.000 0.208 62 R C 0.628 176.940 176.300 0.020 0.000 0.914 62 R CA -0.158 55.953 56.100 0.019 0.000 1.060 62 R CB -0.170 30.142 30.300 0.021 0.000 1.015 62 R HN 0.320 nan 8.270 nan 0.000 0.498 63 E N 0.808 121.020 120.200 0.019 0.000 2.868 63 E HA -0.148 4.202 4.350 0.000 0.000 0.246 63 E C 0.616 177.227 176.600 0.018 0.000 0.962 63 E CA 1.019 57.431 56.400 0.020 0.000 0.955 63 E CB 0.101 29.812 29.700 0.018 0.000 0.903 63 E HN 0.476 nan 8.360 nan 0.000 0.524 64 G N 3.666 112.477 108.800 0.019 0.000 2.213 64 G HA2 -0.266 3.694 3.960 0.000 0.000 0.226 64 G HA3 -0.266 3.694 3.960 0.000 0.000 0.226 64 G C 0.331 175.242 174.900 0.018 0.000 0.992 64 G CA 0.192 45.303 45.100 0.017 0.000 0.632 64 G HN 0.508 nan 8.290 nan 0.000 0.511 65 M N 0.982 120.595 119.600 0.020 0.000 2.283 65 M HA 0.404 4.884 4.480 0.000 0.000 0.314 65 M C 0.511 176.827 176.300 0.027 0.000 1.153 65 M CA -0.548 54.765 55.300 0.021 0.000 1.084 65 M CB 0.480 33.092 32.600 0.020 0.000 1.468 65 M HN 0.037 nan 8.290 nan 0.000 0.474 66 E N 1.828 122.045 120.200 0.029 0.000 2.398 66 E HA 0.100 4.450 4.350 0.000 0.000 0.263 66 E C -0.948 175.678 176.600 0.043 0.000 1.046 66 E CA 0.431 56.854 56.400 0.038 0.000 0.908 66 E CB 0.744 30.466 29.700 0.037 0.000 0.963 66 E HN 0.466 nan 8.360 nan 0.000 0.431 67 E N 0.591 120.824 120.200 0.055 0.000 2.343 67 E HA 0.159 4.509 4.350 0.000 0.000 0.288 67 E C -1.550 175.096 176.600 0.076 0.000 0.907 67 E CA -0.265 56.169 56.400 0.057 0.000 0.792 67 E CB 1.268 30.996 29.700 0.047 0.000 1.275 67 E HN 0.214 nan 8.360 nan 0.000 0.402 68 T N 2.576 117.182 114.554 0.087 0.000 2.794 68 T HA 0.369 4.719 4.350 0.000 0.000 0.296 68 T C -0.538 174.220 174.700 0.096 0.000 0.949 68 T CA -0.284 61.889 62.100 0.121 0.000 1.101 68 T CB 0.795 69.749 68.868 0.142 0.000 0.905 68 T HN 0.146 nan 8.240 nan 0.000 0.516 69 V N 6.943 126.921 119.914 0.106 0.000 2.531 69 V HA 0.374 4.494 4.120 0.000 0.000 0.301 69 V C -2.368 173.782 176.094 0.095 0.000 1.034 69 V CA -2.293 60.055 62.300 0.080 0.000 0.865 69 V CB 2.068 33.927 31.823 0.060 0.000 0.995 69 V HN 0.655 nan 8.190 nan 0.000 0.424 70 P HA 0.345 nan 4.420 nan 0.000 0.271 70 P C -1.056 176.279 177.300 0.058 0.000 1.216 70 P CA -0.007 63.135 63.100 0.070 0.000 0.776 70 P CB 0.921 32.643 31.700 0.036 0.000 0.881 71 V N 2.952 122.901 119.914 0.060 0.000 2.808 71 V HA 0.345 4.465 4.120 0.000 0.000 0.308 71 V C -0.266 175.842 176.094 0.023 0.000 1.099 71 V CA -0.402 61.922 62.300 0.040 0.000 0.920 71 V CB 2.671 34.518 31.823 0.040 0.000 1.014 71 V HN 0.421 nan 8.190 nan 0.000 0.425 72 T N 3.695 118.250 114.554 0.001 0.000 2.767 72 T HA 0.509 4.859 4.350 0.000 0.000 0.284 72 T C -0.285 174.384 174.700 -0.052 0.000 0.973 72 T CA -0.290 61.784 62.100 -0.044 0.000 0.996 72 T CB 1.431 70.266 68.868 -0.055 0.000 0.927 72 T HN 0.361 nan 8.240 nan 0.000 0.456 73 V N 5.523 125.351 119.914 -0.142 0.000 2.432 73 V HA 0.437 4.557 4.120 0.000 0.000 0.275 73 V C 0.037 176.017 176.094 -0.191 0.000 1.043 73 V CA -0.465 61.745 62.300 -0.150 0.000 0.925 73 V CB 0.635 32.306 31.823 -0.254 0.000 0.985 73 V HN 0.759 nan 8.190 nan 0.000 0.466 74 I N 4.085 124.645 120.570 -0.017 0.000 2.447 74 I HA 0.356 4.526 4.170 0.000 0.000 0.287 74 I C 0.107 176.304 176.117 0.134 0.000 1.023 74 I CA -0.519 60.799 61.300 0.030 0.000 1.083 74 I CB 2.010 40.100 38.000 0.151 0.000 1.245 74 I HN 0.566 nan 8.210 nan 0.000 0.434 75 E N 5.083 125.369 120.200 0.142 0.000 2.104 75 E HA 0.113 4.463 4.350 0.000 0.000 0.278 75 E C -0.145 176.612 176.600 0.261 0.000 1.127 75 E CA 0.002 56.542 56.400 0.234 0.000 0.897 75 E CB 0.617 30.482 29.700 0.275 0.000 1.043 75 E HN 0.552 nan 8.360 nan 0.000 0.410 76 T N 1.218 115.907 114.554 0.225 0.000 3.378 76 T HA 0.352 4.702 4.350 0.000 0.000 0.359 76 T C -2.514 172.337 174.700 0.252 0.000 1.815 76 T CA -2.184 60.064 62.100 0.246 0.000 1.509 76 T CB 0.583 69.563 68.868 0.187 0.000 1.049 76 T HN 0.073 nan 8.240 nan 0.000 0.705 77 P HA 0.326 nan 4.420 nan 0.000 0.275 77 P C -2.547 174.882 177.300 0.216 0.000 1.270 77 P CA -1.346 61.858 63.100 0.174 0.000 0.791 77 P CB -0.338 31.447 31.700 0.142 0.000 1.089 78 P HA 0.194 nan 4.420 nan 0.000 0.271 78 P C -0.325 176.975 177.300 0.000 0.000 1.218 78 P CA 0.559 63.748 63.100 0.148 0.000 0.780 78 P CB 0.361 32.102 31.700 0.068 0.000 0.901 79 M N 2.008 121.509 119.600 -0.166 0.000 2.823 79 M HA 0.507 4.987 4.480 0.000 0.000 0.282 79 M C 0.264 176.481 176.300 -0.139 0.000 1.177 79 M CA -0.643 54.438 55.300 -0.366 0.000 0.871 79 M CB 1.520 33.709 32.600 -0.685 0.000 1.595 79 M HN 0.101 nan 8.290 nan 0.000 0.524 80 R N 0.207 120.636 120.500 -0.118 0.000 2.518 80 R HA 0.456 4.796 4.340 0.000 0.000 0.296 80 R C -1.269 175.057 176.300 0.042 0.000 1.080 80 R CA -0.499 55.611 56.100 0.016 0.000 0.922 80 R CB 1.687 31.909 30.300 -0.130 0.000 1.184 80 R HN 0.784 nan 8.270 nan 0.000 0.445 81 A N 3.377 126.193 122.820 -0.008 0.000 2.797 81 A HA 0.157 4.477 4.320 0.000 0.000 0.296 81 A C 1.178 178.706 177.584 -0.094 0.000 1.580 81 A CA -0.308 51.644 52.037 -0.142 0.000 1.277 81 A CB -0.044 18.736 19.000 -0.368 0.000 1.101 81 A HN 0.577 nan 8.150 nan 0.000 0.562 82 V N 0.978 120.879 119.914 -0.021 0.000 2.970 82 V HA 0.182 4.302 4.120 0.000 0.000 0.260 82 V C 1.256 177.177 176.094 -0.288 0.000 1.100 82 V CA 1.657 63.962 62.300 0.008 0.000 1.122 82 V CB -1.487 30.506 31.823 0.284 0.000 0.721 82 V HN 1.034 nan 8.190 nan 0.000 0.483 83 A N -0.403 122.128 122.820 -0.481 0.000 2.601 83 A HA 0.690 5.010 4.320 0.000 0.000 0.291 83 A C -1.725 175.600 177.584 -0.431 0.000 1.075 83 A CA -0.374 51.242 52.037 -0.701 0.000 0.671 83 A CB 1.699 19.662 19.000 -1.729 0.000 1.277 83 A HN -0.008 nan 8.150 nan 0.000 0.417 84 L N 1.607 122.629 121.223 -0.336 0.000 2.316 84 L HA 0.596 4.936 4.340 0.000 0.000 0.280 84 L C -0.193 176.584 176.870 -0.154 0.000 1.006 84 L CA -0.287 54.435 54.840 -0.197 0.000 0.836 84 L CB 0.959 42.938 42.059 -0.133 0.000 1.221 84 L HN 0.945 nan 8.230 nan 0.000 0.418 85 R N 4.213 124.637 120.500 -0.126 0.000 2.346 85 R HA 0.760 5.100 4.340 0.000 0.000 0.311 85 R C -0.987 175.278 176.300 -0.058 0.000 0.983 85 R CA -0.319 55.717 56.100 -0.106 0.000 0.880 85 R CB 1.562 31.791 30.300 -0.118 0.000 1.100 85 R HN 0.767 nan 8.270 nan 0.000 0.453 86 A N 4.204 126.972 122.820 -0.087 0.000 2.330 86 A HA 0.514 4.834 4.320 0.000 0.000 0.327 86 A C -1.637 175.897 177.584 -0.084 0.000 1.155 86 A CA -0.559 51.469 52.037 -0.016 0.000 0.803 86 A CB 0.758 19.750 19.000 -0.013 0.000 1.208 86 A HN 0.719 nan 8.150 nan 0.000 0.477 87 Y N 0.505 120.801 120.300 -0.008 0.000 2.457 87 Y HA 0.478 5.028 4.550 0.000 0.000 0.333 87 Y C 0.663 176.571 175.900 0.014 0.000 1.119 87 Y CA -0.398 57.710 58.100 0.013 0.000 1.143 87 Y CB 1.727 40.197 38.460 0.017 0.000 1.230 87 Y HN 0.816 nan 8.280 nan 0.000 0.469 88 E N 0.270 120.570 120.200 0.167 0.000 2.227 88 E HA 0.379 4.729 4.350 0.000 0.000 0.268 88 E C -1.591 175.080 176.600 0.118 0.000 0.907 88 E CA -1.081 55.386 56.400 0.112 0.000 0.786 88 E CB 1.431 31.177 29.700 0.077 0.000 1.191 88 E HN 0.336 nan 8.360 nan 0.000 0.411 89 D N 2.815 123.265 120.400 0.084 0.000 2.352 89 D HA 0.123 4.763 4.640 0.000 0.000 0.245 89 D C -0.339 175.992 176.300 0.052 0.000 1.224 89 D CA 0.131 54.170 54.000 0.065 0.000 0.879 89 D CB 1.077 41.903 40.800 0.044 0.000 1.057 89 D HN 0.564 nan 8.370 nan 0.000 0.491 90 T N -0.814 113.777 114.554 0.061 0.000 2.949 90 T HA 0.480 4.830 4.350 0.000 0.000 0.287 90 T C -2.009 172.664 174.700 -0.044 0.000 1.034 90 T CA -1.998 60.128 62.100 0.043 0.000 1.018 90 T CB 2.009 70.955 68.868 0.129 0.000 1.135 90 T HN -0.151 nan 8.240 nan 0.000 0.532 91 P HA 0.102 nan 4.420 nan 0.000 0.236 91 P C -0.335 176.601 177.300 -0.607 0.000 1.172 91 P CA 0.731 63.569 63.100 -0.436 0.000 0.759 91 P CB -0.270 31.058 31.700 -0.621 0.000 0.843 92 Y N -1.880 118.441 120.300 0.034 0.000 2.682 92 Y HA 0.480 5.030 4.550 0.000 0.000 0.251 92 Y C 1.459 177.383 175.900 0.041 0.000 1.172 92 Y CA -0.067 58.053 58.100 0.034 0.000 1.186 92 Y CB 0.450 38.931 38.460 0.035 0.000 1.216 92 Y HN -0.068 nan 8.280 nan 0.000 0.540 93 G N 0.480 109.348 108.800 0.113 0.000 2.466 93 G HA2 -0.152 3.808 3.960 0.000 0.000 0.316 93 G HA3 -0.152 3.808 3.960 0.000 0.000 0.316 93 G C -1.053 173.917 174.900 0.116 0.000 1.270 93 G CA -1.150 44.010 45.100 0.099 0.000 0.982 93 G HN 0.082 nan 8.290 nan 0.000 0.506 94 Q N 0.059 119.929 119.800 0.116 0.000 2.299 94 Q HA 0.634 4.974 4.340 0.000 0.000 0.246 94 Q C 0.270 176.429 176.000 0.266 0.000 0.935 94 Q CA 0.059 55.964 55.803 0.170 0.000 0.887 94 Q CB 1.057 29.852 28.738 0.096 0.000 1.223 94 Q HN 0.485 nan 8.270 nan 0.000 0.439 95 R N 2.173 122.858 120.500 0.308 0.000 2.604 95 R HA 0.371 4.711 4.340 0.000 0.000 0.281 95 R C -2.726 173.624 176.300 0.082 0.000 1.020 95 R CA -2.208 54.028 56.100 0.227 0.000 0.899 95 R CB 1.818 32.201 30.300 0.138 0.000 1.205 95 R HN 0.381 nan 8.270 nan 0.000 0.450 96 P HA -0.007 nan 4.420 nan 0.000 0.263 96 P C 0.106 177.290 177.300 -0.193 0.000 1.195 96 P CA 0.251 63.062 63.100 -0.482 0.000 0.762 96 P CB 0.714 32.194 31.700 -0.368 0.000 0.799 97 L N 2.486 123.605 121.223 -0.174 0.000 2.116 97 L HA 0.128 4.468 4.340 0.000 0.000 0.200 97 L C 0.598 177.448 176.870 -0.034 0.000 1.084 97 L CA 1.516 56.321 54.840 -0.058 0.000 0.766 97 L CB 0.098 42.142 42.059 -0.025 0.000 0.930 97 L HN 0.444 nan 8.230 nan 0.000 0.453 98 T N -2.329 112.203 114.554 -0.037 0.000 2.739 98 T HA 0.413 4.763 4.350 0.000 0.000 0.303 98 T C -1.401 173.316 174.700 0.029 0.000 1.389 98 T CA -0.874 61.241 62.100 0.024 0.000 1.001 98 T CB 2.269 71.173 68.868 0.059 0.000 1.436 98 T HN 0.015 nan 8.240 nan 0.000 0.500 99 E N -0.008 120.267 120.200 0.126 0.000 2.293 99 E HA 0.633 4.983 4.350 0.000 0.000 0.270 99 E C -1.482 175.269 176.600 0.253 0.000 0.879 99 E CA -1.019 55.450 56.400 0.115 0.000 0.756 99 E CB 2.814 32.626 29.700 0.185 0.000 1.208 99 E HN 0.347 nan 8.360 nan 0.000 0.428 100 V N 2.701 122.674 119.914 0.099 0.000 2.357 100 V HA 0.336 4.456 4.120 0.000 0.000 0.284 100 V C -0.854 175.305 176.094 0.108 0.000 1.018 100 V CA -0.650 61.791 62.300 0.235 0.000 0.841 100 V CB 0.120 31.994 31.823 0.086 0.000 0.991 100 V HN 0.624 nan 8.190 nan 0.000 0.437 101 W N 2.688 124.154 121.300 0.277 0.000 2.639 101 W HA 0.742 5.402 4.660 0.000 0.000 0.465 101 W C 0.897 177.503 176.519 0.146 0.000 1.742 101 W CA -0.076 57.353 57.345 0.140 0.000 1.798 101 W CB 0.783 30.234 29.460 -0.015 0.000 1.950 101 W HN 0.598 nan 8.180 nan 0.000 0.713 102 T N -3.551 111.232 114.554 0.380 0.000 2.645 102 T HA 0.391 4.741 4.350 0.000 0.000 0.273 102 T C -0.283 174.309 174.700 -0.181 0.000 0.960 102 T CA -0.545 61.581 62.100 0.042 0.000 1.051 102 T CB 1.688 70.486 68.868 -0.115 0.000 1.366 102 T HN 0.371 nan 8.240 nan 0.000 0.536 103 D N -0.471 119.695 120.400 -0.390 0.000 2.504 103 D HA 0.112 4.752 4.640 0.000 0.000 0.276 103 D C -0.055 175.828 176.300 -0.696 0.000 1.073 103 D CA 0.092 53.842 54.000 -0.417 0.000 0.905 103 D CB 0.473 41.208 40.800 -0.108 0.000 1.350 103 D HN 0.623 nan 8.370 nan 0.000 0.496 104 E N 0.969 120.864 120.200 -0.509 0.000 2.029 104 E HA 0.221 4.571 4.350 0.000 0.000 0.276 104 E C -0.772 175.615 176.600 -0.355 0.000 1.163 104 E CA 0.153 56.376 56.400 -0.296 0.000 0.909 104 E CB 0.241 29.870 29.700 -0.117 0.000 1.046 104 E HN 0.065 nan 8.360 nan 0.000 0.406 105 F N 1.020 121.046 119.950 0.126 0.000 2.492 105 F HA 0.182 4.709 4.527 0.000 0.000 0.327 105 F C 0.829 176.724 175.800 0.159 0.000 1.079 105 F CA -1.123 56.968 58.000 0.153 0.000 0.967 105 F CB 1.179 40.240 39.000 0.102 0.000 1.169 105 F HN 0.427 nan 8.300 nan 0.000 0.472 106 H N 1.575 120.838 119.070 0.321 0.000 2.848 106 H HA -0.013 4.543 4.556 0.000 0.000 0.341 106 H C 1.220 176.638 175.328 0.149 0.000 1.060 106 H CA 0.557 56.736 56.048 0.219 0.000 1.444 106 H CB 1.486 31.413 29.762 0.274 0.000 1.446 106 H HN 0.883 nan 8.280 nan 0.000 0.583 107 S N 3.113 118.559 115.700 -0.422 0.000 2.413 107 S HA -0.228 4.242 4.470 0.000 0.000 0.237 107 S C 0.759 175.196 174.600 -0.272 0.000 1.044 107 S CA 1.797 59.811 58.200 -0.310 0.000 1.024 107 S CB -0.077 62.954 63.200 -0.281 0.000 0.829 107 S HN 0.812 nan 8.310 nan 0.000 0.475 108 E N -0.068 119.899 120.200 -0.390 0.000 2.815 108 E HA 0.341 4.691 4.350 0.000 0.000 0.211 108 E C 0.470 177.086 176.600 0.026 0.000 1.004 108 E CA -0.231 56.110 56.400 -0.097 0.000 1.173 108 E CB 0.654 30.340 29.700 -0.024 0.000 1.163 108 E HN 0.325 nan 8.360 nan 0.000 0.449 109 L N 1.458 122.679 121.223 -0.004 0.000 2.341 109 L HA -0.033 4.307 4.340 0.000 0.000 0.214 109 L C 1.704 178.519 176.870 -0.093 0.000 1.115 109 L CA 1.556 56.353 54.840 -0.072 0.000 0.820 109 L CB 0.100 42.092 42.059 -0.113 0.000 0.944 109 L HN 0.196 nan 8.230 nan 0.000 0.452 110 D N -1.263 119.082 120.400 -0.093 0.000 2.371 110 D HA -0.216 4.424 4.640 0.000 0.000 0.221 110 D C 1.588 177.850 176.300 -0.063 0.000 0.986 110 D CA 0.315 54.255 54.000 -0.100 0.000 0.899 110 D CB -0.187 40.550 40.800 -0.104 0.000 0.902 110 D HN 0.393 nan 8.370 nan 0.000 0.530 111 R N -0.018 120.459 120.500 -0.039 0.000 2.316 111 R HA 0.022 4.362 4.340 0.000 0.000 0.202 111 R C 1.130 177.421 176.300 -0.014 0.000 1.029 111 R CA 0.997 57.085 56.100 -0.019 0.000 1.018 111 R CB 0.251 30.552 30.300 0.002 0.000 0.888 111 R HN 0.238 nan 8.270 nan 0.000 0.471 112 T N -1.049 113.491 114.554 -0.024 0.000 3.115 112 T HA 0.241 4.591 4.350 0.000 0.000 0.256 112 T C 0.484 175.166 174.700 -0.030 0.000 0.970 112 T CA -0.097 61.995 62.100 -0.013 0.000 1.010 112 T CB 0.505 69.377 68.868 0.007 0.000 1.151 112 T HN -0.084 nan 8.240 nan 0.000 0.479 113 L N 1.435 122.622 121.223 -0.061 0.000 2.331 113 L HA 0.536 4.876 4.340 0.000 0.000 0.268 113 L C -0.592 176.194 176.870 -0.141 0.000 1.015 113 L CA -0.873 53.910 54.840 -0.094 0.000 0.807 113 L CB 1.104 43.096 42.059 -0.112 0.000 1.293 113 L HN -0.032 nan 8.230 nan 0.000 0.451 114 D N 1.130 121.426 120.400 -0.173 0.000 2.772 114 D HA 0.199 4.839 4.640 0.000 0.000 0.273 114 D C -0.395 175.723 176.300 -0.303 0.000 1.233 114 D CA -0.176 53.709 54.000 -0.193 0.000 0.984 114 D CB 0.576 41.283 40.800 -0.156 0.000 1.000 114 D HN 0.019 nan 8.370 nan 0.000 0.514 115 V N 2.320 122.011 119.914 -0.373 0.000 2.780 115 V HA -0.099 4.021 4.120 0.000 0.000 0.301 115 V C -1.702 174.075 176.094 -0.528 0.000 1.168 115 V CA -0.593 61.342 62.300 -0.607 0.000 1.305 115 V CB -0.421 30.985 31.823 -0.695 0.000 0.858 115 V HN 0.285 nan 8.190 nan 0.000 0.502 116 P HA 0.147 nan 4.420 nan 0.000 0.267 116 P C 0.447 177.680 177.300 -0.110 0.000 1.209 116 P CA 0.132 63.019 63.100 -0.356 0.000 0.763 116 P CB 0.602 32.063 31.700 -0.399 0.000 0.816 117 E N 0.842 121.001 120.200 -0.068 0.000 2.244 117 E HA 0.047 4.397 4.350 0.000 0.000 0.196 117 E C -0.206 176.420 176.600 0.043 0.000 0.939 117 E CA 0.452 56.854 56.400 0.003 0.000 0.884 117 E CB 0.381 30.066 29.700 -0.024 0.000 0.850 117 E HN 0.494 nan 8.360 nan 0.000 0.481 118 D N 0.342 120.761 120.400 0.032 0.000 2.421 118 D HA 0.200 4.840 4.640 0.000 0.000 0.254 118 D C -1.405 174.959 176.300 0.106 0.000 1.238 118 D CA -0.185 53.850 54.000 0.058 0.000 0.919 118 D CB 1.288 42.105 40.800 0.028 0.000 1.152 118 D HN 0.047 nan 8.370 nan 0.000 0.552 119 H N 0.623 119.702 119.070 0.014 0.000 2.768 119 H HA 0.318 4.874 4.556 0.000 0.000 0.371 119 H C -1.504 173.854 175.328 0.050 0.000 1.151 119 H CA -0.652 55.411 56.048 0.025 0.000 1.165 119 H CB 1.778 31.565 29.762 0.042 0.000 1.722 119 H HN 0.019 nan 8.280 nan 0.000 0.543 120 D N 5.098 125.220 120.400 -0.462 0.000 2.485 120 D HA 0.241 4.881 4.640 0.000 0.000 0.229 120 D C -1.923 174.030 176.300 -0.577 0.000 1.101 120 D CA -2.339 51.440 54.000 -0.369 0.000 0.906 120 D CB 1.450 42.155 40.800 -0.158 0.000 1.019 120 D HN 0.389 nan 8.370 nan 0.000 0.516 121 P HA -0.078 nan 4.420 nan 0.000 0.214 121 P C 0.957 178.204 177.300 -0.089 0.000 1.162 121 P CA 0.796 63.769 63.100 -0.212 0.000 0.879 121 P CB 0.423 32.103 31.700 -0.034 0.000 0.786 122 D N -0.212 120.145 120.400 -0.071 0.000 2.116 122 D HA -0.208 4.432 4.640 0.000 0.000 0.193 122 D C 1.941 178.225 176.300 -0.028 0.000 0.998 122 D CA 1.778 55.757 54.000 -0.035 0.000 0.836 122 D CB -0.508 40.274 40.800 -0.029 0.000 0.951 122 D HN 0.091 nan 8.370 nan 0.000 0.449 123 A N 1.626 124.420 122.820 -0.043 0.000 1.883 123 A HA -0.124 4.196 4.320 0.000 0.000 0.217 123 A C 2.433 180.016 177.584 -0.001 0.000 1.186 123 A CA 2.507 54.531 52.037 -0.021 0.000 0.624 123 A CB -0.802 18.182 19.000 -0.027 0.000 0.822 123 A HN 0.277 nan 8.150 nan 0.000 0.444 124 A N -0.542 122.280 122.820 0.003 0.000 1.877 124 A HA -0.211 4.109 4.320 0.000 0.000 0.216 124 A C 2.048 179.654 177.584 0.036 0.000 1.186 124 A CA 1.930 53.994 52.037 0.046 0.000 0.620 124 A CB -0.633 18.433 19.000 0.109 0.000 0.822 124 A HN 0.694 nan 8.150 nan 0.000 0.443 125 E N -0.371 119.844 120.200 0.025 0.000 2.058 125 E HA -0.275 4.075 4.350 0.000 0.000 0.194 125 E C 2.062 178.676 176.600 0.024 0.000 0.997 125 E CA 1.516 57.929 56.400 0.022 0.000 0.801 125 E CB -0.192 29.516 29.700 0.013 0.000 0.746 125 E HN 0.750 nan 8.360 nan 0.000 0.450 126 E N 0.287 120.497 120.200 0.018 0.000 2.058 126 E HA -0.300 4.050 4.350 0.000 0.000 0.194 126 E C 2.221 178.837 176.600 0.027 0.000 0.997 126 E CA 1.506 57.917 56.400 0.019 0.000 0.801 126 E CB -0.111 29.595 29.700 0.011 0.000 0.746 126 E HN 0.319 nan 8.360 nan 0.000 0.450 127 Q N 0.340 120.156 119.800 0.027 0.000 2.096 127 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 127 Q C 2.239 178.263 176.000 0.039 0.000 0.982 127 Q CA 1.758 57.580 55.803 0.031 0.000 0.850 127 Q CB -0.113 28.643 28.738 0.031 0.000 0.901 127 Q HN 0.407 nan 8.270 nan 0.000 0.422 128 I N 0.118 120.711 120.570 0.039 0.000 2.226 128 I HA -0.287 3.883 4.170 0.000 0.000 0.245 128 I C 2.415 178.577 176.117 0.074 0.000 1.100 128 I CA 1.243 62.569 61.300 0.043 0.000 1.374 128 I CB -0.230 37.785 38.000 0.026 0.000 1.057 128 I HN 0.195 nan 8.210 nan 0.000 0.413 129 R N 0.396 120.941 120.500 0.075 0.000 2.115 129 R HA -0.116 4.224 4.340 0.000 0.000 0.226 129 R C 1.729 178.083 176.300 0.090 0.000 1.100 129 R CA 1.127 57.292 56.100 0.107 0.000 0.980 129 R CB -0.320 30.022 30.300 0.070 0.000 0.875 129 R HN 0.351 nan 8.270 nan 0.000 0.445 130 D N 0.946 121.381 120.400 0.058 0.000 2.144 130 D HA -0.067 4.573 4.640 0.000 0.000 0.200 130 D C 1.849 178.182 176.300 0.054 0.000 0.978 130 D CA 1.356 55.381 54.000 0.041 0.000 0.833 130 D CB -0.112 40.706 40.800 0.030 0.000 0.961 130 D HN 0.205 nan 8.370 nan 0.000 0.470 131 A N 0.464 123.327 122.820 0.072 0.000 1.930 131 A HA -0.224 4.096 4.320 0.000 0.000 0.217 131 A C 2.044 179.704 177.584 0.127 0.000 1.175 131 A CA 1.624 53.709 52.037 0.079 0.000 0.627 131 A CB -0.763 18.278 19.000 0.069 0.000 0.815 131 A HN 0.241 nan 8.150 nan 0.000 0.443 132 H N 0.266 119.345 119.070 0.015 0.000 2.353 132 H HA -0.067 4.489 4.556 0.000 0.000 0.300 132 H C 1.846 177.179 175.328 0.010 0.000 1.090 132 H CA 1.981 58.037 56.048 0.013 0.000 1.327 132 H CB -0.296 29.473 29.762 0.010 0.000 1.383 132 H HN 0.627 nan 8.280 nan 0.000 0.508 133 E N -0.405 119.783 120.200 -0.020 0.000 2.118 133 E HA -0.122 4.228 4.350 0.000 0.000 0.195 133 E C 2.120 178.698 176.600 -0.036 0.000 0.992 133 E CA 0.878 57.222 56.400 -0.094 0.000 0.804 133 E CB -0.104 29.565 29.700 -0.052 0.000 0.741 133 E HN 0.567 nan 8.360 nan 0.000 0.458 134 A N 0.150 122.978 122.820 0.013 0.000 2.167 134 A HA 0.156 4.476 4.320 0.000 0.000 0.214 134 A C 1.679 179.283 177.584 0.033 0.000 1.151 134 A CA 0.905 52.954 52.037 0.021 0.000 0.735 134 A CB -0.291 18.726 19.000 0.029 0.000 0.802 134 A HN 0.336 nan 8.150 nan 0.000 0.467 135 G N -0.618 108.219 108.800 0.061 0.000 2.182 135 G HA2 -0.198 3.762 3.960 0.000 0.000 0.248 135 G HA3 -0.198 3.762 3.960 0.000 0.000 0.248 135 G C 0.021 174.965 174.900 0.075 0.000 1.042 135 G CA 0.452 45.599 45.100 0.080 0.000 0.775 135 G HN 0.430 nan 8.290 nan 0.000 0.501 136 D N -0.914 119.535 120.400 0.082 0.000 2.469 136 D HA 0.143 4.783 4.640 0.000 0.000 0.213 136 D C 1.051 177.393 176.300 0.070 0.000 1.135 136 D CA -0.339 53.700 54.000 0.065 0.000 0.834 136 D CB 0.503 41.336 40.800 0.056 0.000 1.009 136 D HN 0.393 nan 8.370 nan 0.000 0.507 137 L N 1.775 123.046 121.223 0.080 0.000 2.456 137 L HA 0.315 4.655 4.340 0.000 0.000 0.277 137 L C 1.348 178.233 176.870 0.025 0.000 1.124 137 L CA 0.134 54.998 54.840 0.041 0.000 0.880 137 L CB 0.623 42.669 42.059 -0.022 0.000 1.192 137 L HN -0.026 nan 8.230 nan 0.000 0.463 138 G N 4.190 113.025 108.800 0.059 0.000 2.630 138 G HA2 -0.035 3.925 3.960 0.000 0.000 0.195 138 G HA3 -0.035 3.925 3.960 0.000 0.000 0.195 138 G C -0.062 174.848 174.900 0.016 0.000 1.493 138 G CA 0.730 45.864 45.100 0.057 0.000 0.890 138 G HN 0.714 nan 8.290 nan 0.000 0.475 139 D N -1.160 119.260 120.400 0.033 0.000 2.533 139 D HA 0.542 5.182 4.640 0.000 0.000 0.247 139 D C -1.006 175.314 176.300 0.033 0.000 1.056 139 D CA -0.798 53.186 54.000 -0.026 0.000 1.054 139 D CB 1.359 42.097 40.800 -0.103 0.000 1.400 139 D HN 0.202 nan 8.370 nan 0.000 0.533 140 L N -0.116 121.085 121.223 -0.038 0.000 2.356 140 L HA 0.585 4.925 4.340 0.000 0.000 0.277 140 L C 0.078 176.898 176.870 -0.083 0.000 0.996 140 L CA -0.651 54.175 54.840 -0.023 0.000 0.822 140 L CB 1.769 43.791 42.059 -0.062 0.000 1.256 140 L HN 0.214 nan 8.230 nan 0.000 0.413 141 R N 3.604 124.085 120.500 -0.031 0.000 2.795 141 R HA 0.751 5.091 4.340 0.000 0.000 0.275 141 R C -1.377 174.868 176.300 -0.091 0.000 0.981 141 R CA -0.973 55.064 56.100 -0.105 0.000 0.917 141 R CB 2.456 32.715 30.300 -0.068 0.000 1.202 141 R HN 0.431 nan 8.270 nan 0.000 0.469 142 L N 2.647 123.792 121.223 -0.129 0.000 2.317 142 L HA 0.452 4.792 4.340 0.000 0.000 0.281 142 L C -0.110 176.699 176.870 -0.103 0.000 1.024 142 L CA -1.100 53.654 54.840 -0.144 0.000 0.810 142 L CB 1.342 43.294 42.059 -0.179 0.000 1.240 142 L HN 0.355 nan 8.230 nan 0.000 0.427 143 I N 2.320 122.798 120.570 -0.152 0.000 2.471 143 I HA 0.207 4.377 4.170 0.000 0.000 0.286 143 I C 0.312 176.403 176.117 -0.044 0.000 1.079 143 I CA 0.392 61.633 61.300 -0.098 0.000 1.398 143 I CB 0.820 38.686 38.000 -0.224 0.000 1.403 143 I HN 0.613 nan 8.210 nan 0.000 0.530 144 T N 6.104 120.685 114.554 0.046 0.000 2.907 144 T HA 0.571 4.921 4.350 0.000 0.000 0.292 144 T C -0.417 174.365 174.700 0.137 0.000 1.043 144 T CA -0.596 61.550 62.100 0.076 0.000 1.003 144 T CB 2.359 71.278 68.868 0.086 0.000 1.084 144 T HN 0.693 nan 8.240 nan 0.000 0.483 145 H N -0.742 118.369 119.070 0.067 0.000 2.961 145 H HA 0.653 5.209 4.556 0.000 0.000 0.371 145 H C -0.916 174.420 175.328 0.013 0.000 1.190 145 H CA -0.892 55.189 56.048 0.055 0.000 1.138 145 H CB 1.355 31.175 29.762 0.096 0.000 1.816 145 H HN 0.716 nan 8.280 nan 0.000 0.551 146 T N -0.802 113.816 114.554 0.107 0.000 2.912 146 T HA 0.461 4.811 4.350 0.000 0.000 0.280 146 T C 0.109 174.900 174.700 0.152 0.000 0.989 146 T CA -0.812 61.313 62.100 0.043 0.000 0.995 146 T CB 1.347 70.294 68.868 0.131 0.000 1.077 146 T HN 0.354 nan 8.240 nan 0.000 0.531 147 V N 2.948 122.901 119.914 0.064 0.000 2.225 147 V HA 0.271 4.391 4.120 0.000 0.000 0.264 147 V C -1.822 174.303 176.094 0.051 0.000 1.067 147 V CA -1.533 60.760 62.300 -0.013 0.000 0.903 147 V CB 0.427 32.164 31.823 -0.143 0.000 1.136 147 V HN 0.735 nan 8.190 nan 0.000 0.456 148 P HA -0.142 nan 4.420 nan 0.000 0.219 148 P C 1.330 178.596 177.300 -0.057 0.000 1.146 148 P CA 1.068 64.116 63.100 -0.087 0.000 0.808 148 P CB 0.387 32.035 31.700 -0.086 0.000 0.779 149 D N -0.562 119.855 120.400 0.029 0.000 2.178 149 D HA -0.117 4.523 4.640 0.000 0.000 0.201 149 D C 1.856 178.180 176.300 0.040 0.000 0.980 149 D CA 1.198 55.230 54.000 0.055 0.000 0.842 149 D CB -0.520 40.371 40.800 0.152 0.000 0.948 149 D HN 0.008 nan 8.370 nan 0.000 0.472 150 A N -0.383 122.461 122.820 0.039 0.000 2.121 150 A HA 0.039 4.359 4.320 0.000 0.000 0.218 150 A C 0.908 178.517 177.584 0.042 0.000 1.154 150 A CA 0.441 52.508 52.037 0.049 0.000 0.679 150 A CB 0.187 19.220 19.000 0.056 0.000 0.795 150 A HN 0.091 nan 8.150 nan 0.000 0.458 151 V N 0.716 120.633 119.914 0.005 0.000 2.294 151 V HA 0.195 4.315 4.120 0.000 0.000 0.272 151 V C -1.828 174.224 176.094 -0.069 0.000 1.027 151 V CA -1.092 61.202 62.300 -0.009 0.000 0.823 151 V CB 1.219 33.024 31.823 -0.029 0.000 1.030 151 V HN 0.174 nan 8.190 nan 0.000 0.457 152 P HA -0.103 nan 4.420 nan 0.000 0.215 152 P C 1.795 179.000 177.300 -0.158 0.000 1.153 152 P CA 1.264 64.317 63.100 -0.078 0.000 0.853 152 P CB 0.274 31.946 31.700 -0.046 0.000 0.788 153 S N -0.966 114.579 115.700 -0.259 0.000 2.400 153 S HA -0.057 4.413 4.470 0.000 0.000 0.232 153 S C 0.972 175.308 174.600 -0.439 0.000 1.025 153 S CA 0.659 58.552 58.200 -0.512 0.000 0.993 153 S CB -0.747 61.719 63.200 -1.223 0.000 0.808 153 S HN -0.050 nan 8.310 nan 0.000 0.478 154 V N 3.582 123.308 119.914 -0.313 0.000 2.408 154 V HA 0.132 4.252 4.120 0.000 0.000 0.267 154 V C -1.502 174.485 176.094 -0.178 0.000 1.047 154 V CA -1.336 60.819 62.300 -0.242 0.000 0.937 154 V CB 0.989 32.585 31.823 -0.379 0.000 0.999 154 V HN 0.180 nan 8.190 nan 0.000 0.472 155 P HA -0.094 nan 4.420 nan 0.000 0.217 155 P C 0.465 177.728 177.300 -0.063 0.000 1.150 155 P CA 0.729 63.781 63.100 -0.080 0.000 0.832 155 P CB 0.094 31.760 31.700 -0.056 0.000 0.787 156 K N 0.471 120.831 120.400 -0.066 0.000 2.414 156 K HA 0.043 4.363 4.320 0.000 0.000 0.272 156 K C 0.288 176.868 176.600 -0.033 0.000 0.993 156 K CA 0.433 56.698 56.287 -0.036 0.000 0.964 156 K CB 0.721 33.212 32.500 -0.015 0.000 0.925 156 K HN -0.031 nan 8.250 nan 0.000 0.487 157 K N 0.995 121.399 120.400 0.007 0.000 2.474 157 K HA 0.031 4.351 4.320 0.000 0.000 0.202 157 K C -0.004 176.639 176.600 0.072 0.000 1.248 157 K CA -0.125 56.187 56.287 0.041 0.000 0.946 157 K CB 0.516 33.041 32.500 0.042 0.000 1.102 157 K HN 0.536 nan 8.250 nan 0.000 0.541 158 K N 3.475 123.908 120.400 0.054 0.000 2.395 158 K HA 0.056 4.376 4.320 0.000 0.000 0.283 158 K C -2.599 174.056 176.600 0.092 0.000 1.068 158 K CA -1.480 54.844 56.287 0.061 0.000 1.039 158 K CB 0.336 32.862 32.500 0.044 0.000 0.924 158 K HN -0.214 nan 8.250 nan 0.000 0.468 159 P HA -0.005 nan 4.420 nan 0.000 0.268 159 P C -1.243 176.151 177.300 0.157 0.000 1.205 159 P CA -0.020 63.180 63.100 0.167 0.000 0.771 159 P CB 0.544 32.339 31.700 0.158 0.000 0.858 160 D N 2.071 122.586 120.400 0.192 0.000 2.380 160 D HA 0.152 4.792 4.640 0.000 0.000 0.230 160 D C -0.202 176.183 176.300 0.142 0.000 1.154 160 D CA -0.056 54.030 54.000 0.142 0.000 0.859 160 D CB 0.732 41.605 40.800 0.121 0.000 1.045 160 D HN 0.003 nan 8.370 nan 0.000 0.495 161 V N 4.749 124.744 119.914 0.135 0.000 2.498 161 V HA 0.412 4.532 4.120 0.000 0.000 0.279 161 V C 0.574 176.736 176.094 0.112 0.000 1.048 161 V CA -0.221 62.169 62.300 0.150 0.000 0.967 161 V CB 1.000 32.911 31.823 0.146 0.000 0.988 161 V HN 0.479 nan 8.190 nan 0.000 0.473 162 M N 3.124 122.793 119.600 0.114 0.000 2.465 162 M HA 0.617 5.097 4.480 0.000 0.000 0.284 162 M C -1.126 175.258 176.300 0.140 0.000 1.212 162 M CA -0.633 54.737 55.300 0.117 0.000 0.910 162 M CB 2.232 34.892 32.600 0.099 0.000 1.725 162 M HN 0.627 nan 8.290 nan 0.000 0.477 163 E N 1.827 122.130 120.200 0.171 0.000 2.200 163 E HA 0.511 4.861 4.350 0.000 0.000 0.283 163 E C -1.178 175.568 176.600 0.245 0.000 1.015 163 E CA -0.056 56.445 56.400 0.169 0.000 0.819 163 E CB 1.240 31.051 29.700 0.185 0.000 1.081 163 E HN 0.743 nan 8.360 nan 0.000 0.397 164 T N 4.160 118.777 114.554 0.105 0.000 2.856 164 T HA 0.328 4.678 4.350 0.000 0.000 0.283 164 T C -0.227 174.221 174.700 -0.421 0.000 1.008 164 T CA -0.689 61.397 62.100 -0.023 0.000 0.997 164 T CB 1.394 70.325 68.868 0.106 0.000 0.992 164 T HN 0.432 nan 8.240 nan 0.000 0.454 165 R N 1.479 121.290 120.500 -1.148 0.000 2.500 165 R HA 0.602 4.942 4.340 0.000 0.000 0.275 165 R C -1.218 174.742 176.300 -0.566 0.000 1.051 165 R CA -0.445 55.062 56.100 -0.990 0.000 1.088 165 R CB 0.544 29.821 30.300 -1.704 0.000 1.063 165 R HN 0.404 nan 8.270 nan 0.000 0.511 166 V N 2.719 122.419 119.914 -0.357 0.000 2.357 166 V HA 0.412 4.532 4.120 0.000 0.000 0.284 166 V C 0.266 176.258 176.094 -0.169 0.000 1.018 166 V CA -0.613 61.566 62.300 -0.202 0.000 0.841 166 V CB 1.467 33.221 31.823 -0.115 0.000 0.991 166 V HN 0.933 nan 8.190 nan 0.000 0.437 167 G N 2.948 111.664 108.800 -0.140 0.000 2.370 167 G HA2 0.686 4.646 3.960 0.000 0.000 0.317 167 G HA3 0.686 4.646 3.960 0.000 0.000 0.317 167 G C -0.034 174.812 174.900 -0.090 0.000 1.162 167 G CA -0.005 45.032 45.100 -0.105 0.000 0.922 167 G HN 1.010 nan 8.290 nan 0.000 0.454 168 G N 0.444 109.196 108.800 -0.080 0.000 2.949 168 G HA2 0.602 4.562 3.960 0.000 0.000 0.285 168 G HA3 0.602 4.562 3.960 0.000 0.000 0.285 168 G C 0.843 175.701 174.900 -0.070 0.000 1.395 168 G CA 0.217 45.264 45.100 -0.089 0.000 0.901 168 G HN 0.803 nan 8.290 nan 0.000 0.519 169 G N 0.155 108.912 108.800 -0.073 0.000 2.808 169 G HA2 0.212 4.172 3.960 0.000 0.000 0.211 169 G HA3 0.212 4.172 3.960 0.000 0.000 0.211 169 G C 1.121 176.001 174.900 -0.033 0.000 1.364 169 G CA 1.864 46.934 45.100 -0.051 0.000 0.824 169 G HN 1.532 nan 8.290 nan 0.000 0.630 170 S N -0.674 115.012 115.700 -0.022 0.000 2.651 170 S HA 0.404 4.874 4.470 0.000 0.000 0.291 170 S C 1.378 175.974 174.600 -0.008 0.000 1.141 170 S CA -0.029 58.171 58.200 -0.001 0.000 1.027 170 S CB 1.870 65.082 63.200 0.020 0.000 1.043 170 S HN 0.820 nan 8.310 nan 0.000 0.530 171 V N 0.078 119.989 119.914 -0.005 0.000 2.407 171 V HA -0.117 4.003 4.120 0.000 0.000 0.248 171 V C 2.221 178.276 176.094 -0.066 0.000 1.055 171 V CA 2.015 64.264 62.300 -0.084 0.000 1.049 171 V CB -1.897 29.820 31.823 -0.178 0.000 0.662 171 V HN 0.829 nan 8.190 nan 0.000 0.455 172 S N 0.676 116.438 115.700 0.103 0.000 2.383 172 S HA -0.158 4.312 4.470 0.000 0.000 0.227 172 S C 1.659 176.297 174.600 0.063 0.000 1.026 172 S CA 1.736 60.032 58.200 0.158 0.000 0.981 172 S CB -0.436 62.876 63.200 0.188 0.000 0.818 172 S HN 0.678 nan 8.310 nan 0.000 0.472 173 D N 1.318 121.738 120.400 0.034 0.000 2.137 173 D HA -0.038 4.602 4.640 0.000 0.000 0.202 173 D C 2.175 178.488 176.300 0.022 0.000 0.970 173 D CA 0.784 54.795 54.000 0.018 0.000 0.837 173 D CB -0.226 40.572 40.800 -0.003 0.000 0.981 173 D HN 0.491 nan 8.370 nan 0.000 0.475 174 R N 0.963 121.464 120.500 0.001 0.000 2.189 174 R HA 0.020 4.360 4.340 0.000 0.000 0.223 174 R C 2.149 178.465 176.300 0.026 0.000 1.092 174 R CA 0.548 56.661 56.100 0.022 0.000 0.989 174 R CB -0.575 29.711 30.300 -0.023 0.000 0.876 174 R HN 0.187 nan 8.270 nan 0.000 0.457 175 L N 1.443 122.660 121.223 -0.009 0.000 2.005 175 L HA -0.152 4.188 4.340 0.000 0.000 0.207 175 L C 1.222 178.090 176.870 -0.004 0.000 1.072 175 L CA 2.078 56.903 54.840 -0.025 0.000 0.744 175 L CB -0.623 41.415 42.059 -0.035 0.000 0.895 175 L HN 0.232 nan 8.230 nan 0.000 0.433 176 D N -0.900 119.513 120.400 0.021 0.000 2.097 176 D HA -0.260 4.380 4.640 0.000 0.000 0.195 176 D C 2.007 178.324 176.300 0.028 0.000 0.989 176 D CA 1.601 55.615 54.000 0.023 0.000 0.827 176 D CB -0.270 40.550 40.800 0.033 0.000 0.966 176 D HN 0.525 nan 8.370 nan 0.000 0.456 177 H N 0.993 120.036 119.070 -0.045 0.000 2.353 177 H HA -0.095 4.461 4.556 0.000 0.000 0.298 177 H C 1.824 177.110 175.328 -0.070 0.000 1.103 177 H CA 2.259 58.274 56.048 -0.056 0.000 1.293 177 H CB -0.223 29.502 29.762 -0.062 0.000 1.372 177 H HN 0.076 nan 8.280 nan 0.000 0.501 178 A N 0.635 123.377 122.820 -0.129 0.000 1.845 178 A HA -0.113 4.207 4.320 0.000 0.000 0.215 178 A C 2.653 180.128 177.584 -0.182 0.000 1.195 178 A CA 1.608 53.525 52.037 -0.199 0.000 0.616 178 A CB -1.095 17.836 19.000 -0.115 0.000 0.832 178 A HN 0.465 nan 8.150 nan 0.000 0.443 179 L N -0.333 120.824 121.223 -0.109 0.000 2.043 179 L HA -0.278 4.062 4.340 0.000 0.000 0.212 179 L C 2.270 179.083 176.870 -0.094 0.000 1.075 179 L CA 1.713 56.504 54.840 -0.083 0.000 0.752 179 L CB -0.783 41.250 42.059 -0.042 0.000 0.891 179 L HN 0.362 nan 8.230 nan 0.000 0.432 180 D N 0.184 120.520 120.400 -0.106 0.000 2.078 180 D HA -0.174 4.466 4.640 0.000 0.000 0.193 180 D C 2.272 178.491 176.300 -0.135 0.000 0.990 180 D CA 1.376 55.316 54.000 -0.100 0.000 0.827 180 D CB -0.257 40.494 40.800 -0.082 0.000 0.975 180 D HN 0.286 nan 8.370 nan 0.000 0.451 181 I N 0.687 121.122 120.570 -0.226 0.000 2.113 181 I HA -0.302 3.868 4.170 0.000 0.000 0.242 181 I C 2.495 178.514 176.117 -0.164 0.000 1.064 181 I CA 0.912 62.073 61.300 -0.232 0.000 1.320 181 I CB -0.475 37.312 38.000 -0.355 0.000 1.028 181 I HN -0.083 nan 8.210 nan 0.000 0.406 182 V N 0.690 120.506 119.914 -0.163 0.000 2.237 182 V HA -0.256 3.864 4.120 0.000 0.000 0.245 182 V C 2.535 178.583 176.094 -0.077 0.000 1.046 182 V CA 1.915 64.142 62.300 -0.122 0.000 1.007 182 V CB -0.760 30.988 31.823 -0.126 0.000 0.638 182 V HN 0.407 nan 8.190 nan 0.000 0.445 183 E N 0.513 120.674 120.200 -0.064 0.000 2.108 183 E HA -0.276 4.074 4.350 0.000 0.000 0.203 183 E C 1.901 178.477 176.600 -0.040 0.000 1.022 183 E CA 1.926 58.302 56.400 -0.041 0.000 0.823 183 E CB -0.722 28.957 29.700 -0.034 0.000 0.744 183 E HN 0.693 nan 8.360 nan 0.000 0.456 184 D N -0.662 119.712 120.400 -0.043 0.000 2.120 184 D HA -0.145 4.495 4.640 0.000 0.000 0.191 184 D C 1.603 177.887 176.300 -0.026 0.000 0.994 184 D CA 2.011 55.993 54.000 -0.030 0.000 0.838 184 D CB -0.124 40.660 40.800 -0.028 0.000 0.976 184 D HN 0.440 nan 8.370 nan 0.000 0.447 185 G N -2.399 106.386 108.800 -0.025 0.000 4.660 185 G HA2 0.272 4.232 3.960 0.000 0.000 0.217 185 G HA3 0.272 4.232 3.960 0.000 0.000 0.217 185 G C 0.931 175.837 174.900 0.011 0.000 0.646 185 G CA 0.556 45.650 45.100 -0.009 0.000 0.852 185 G HN 0.554 nan 8.290 nan 0.000 0.640 186 G N 0.265 109.051 108.800 -0.024 0.000 2.180 186 G HA2 -0.317 3.643 3.960 0.000 0.000 0.263 186 G HA3 -0.317 3.643 3.960 0.000 0.000 0.263 186 G C 0.199 175.132 174.900 0.055 0.000 0.989 186 G CA 0.969 46.040 45.100 -0.048 0.000 0.692 186 G HN 0.877 nan 8.290 nan 0.000 0.526 187 E N 1.395 121.654 120.200 0.098 0.000 2.324 187 E HA 0.396 4.746 4.350 0.000 0.000 0.271 187 E C 0.508 177.271 176.600 0.271 0.000 1.028 187 E CA -0.408 56.102 56.400 0.184 0.000 0.890 187 E CB 0.251 30.011 29.700 0.100 0.000 1.004 187 E HN 0.654 nan 8.360 nan 0.000 0.431 188 H N 1.134 120.246 119.070 0.071 0.000 3.016 188 H HA 0.740 5.296 4.556 0.000 0.000 0.362 188 H C -1.655 173.763 175.328 0.150 0.000 1.233 188 H CA -1.120 54.982 56.048 0.090 0.000 1.124 188 H CB 0.937 30.760 29.762 0.100 0.000 1.850 188 H HN 0.432 nan 8.280 nan 0.000 0.549 189 A N 1.324 124.113 122.820 -0.052 0.000 2.435 189 A HA 0.471 4.791 4.320 0.000 0.000 0.296 189 A C 1.160 178.279 177.584 -0.774 0.000 1.147 189 A CA -0.513 51.333 52.037 -0.319 0.000 0.775 189 A CB 1.648 20.549 19.000 -0.164 0.000 1.340 189 A HN 0.853 nan 8.150 nan 0.000 0.427 190 M N 0.773 119.751 119.600 -1.037 0.000 2.267 190 M HA -0.153 4.327 4.480 0.000 0.000 0.263 190 M C 1.162 177.238 176.300 -0.374 0.000 1.063 190 M CA 1.877 56.644 55.300 -0.889 0.000 1.090 190 M CB -0.289 31.938 32.600 -0.621 0.000 1.392 190 M HN 0.787 nan 8.290 nan 0.000 0.422 191 N N 0.683 119.207 118.700 -0.293 0.000 2.166 191 N HA -0.160 4.580 4.740 0.000 0.000 0.186 191 N C 1.076 176.491 175.510 -0.159 0.000 1.019 191 N CA 1.749 54.692 53.050 -0.178 0.000 0.856 191 N CB -0.569 37.833 38.487 -0.141 0.000 0.993 191 N HN 0.457 nan 8.380 nan 0.000 0.426 192 D N 0.593 120.888 120.400 -0.176 0.000 2.178 192 D HA -0.032 4.608 4.640 0.000 0.000 0.201 192 D C 1.923 178.127 176.300 -0.160 0.000 0.980 192 D CA 0.697 54.625 54.000 -0.121 0.000 0.842 192 D CB 0.031 40.797 40.800 -0.055 0.000 0.948 192 D HN 0.387 nan 8.370 nan 0.000 0.472 193 I N -1.820 118.594 120.570 -0.261 0.000 3.300 193 I HA 0.061 4.231 4.170 0.000 0.000 0.279 193 I C 0.244 175.972 176.117 -0.648 0.000 1.172 193 I CA 0.165 61.193 61.300 -0.454 0.000 1.431 193 I CB 0.308 37.980 38.000 -0.547 0.000 1.240 193 I HN -0.207 nan 8.210 nan 0.000 0.453 194 F N 0.309 120.151 119.950 -0.179 0.000 2.594 194 F HA 0.642 5.169 4.527 0.000 0.000 0.335 194 F C 0.132 175.837 175.800 -0.159 0.000 1.058 194 F CA -0.890 57.015 58.000 -0.159 0.000 0.981 194 F CB 1.191 40.069 39.000 -0.205 0.000 1.289 194 F HN -0.237 nan 8.300 nan 0.000 0.490 195 R N 0.766 121.320 120.500 0.090 0.000 2.604 195 R HA 0.747 5.087 4.340 0.000 0.000 0.281 195 R C -1.465 174.821 176.300 -0.024 0.000 1.020 195 R CA -0.696 55.400 56.100 -0.006 0.000 0.899 195 R CB 1.561 31.847 30.300 -0.023 0.000 1.205 195 R HN 0.849 nan 8.270 nan 0.000 0.450 196 A N 2.114 124.895 122.820 -0.064 0.000 2.567 196 A HA 0.404 4.724 4.320 0.000 0.000 0.240 196 A C 1.285 178.817 177.584 -0.087 0.000 1.053 196 A CA 1.263 53.248 52.037 -0.086 0.000 0.755 196 A CB -0.560 18.390 19.000 -0.084 0.000 0.978 196 A HN 1.582 nan 8.150 nan 0.000 0.507 197 G N 1.634 110.355 108.800 -0.133 0.000 2.259 197 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 197 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 197 G C 0.129 174.873 174.900 -0.259 0.000 1.001 197 G CA 0.260 45.256 45.100 -0.174 0.000 0.627 197 G HN 0.846 nan 8.290 nan 0.000 0.501 198 E N -0.242 119.868 120.200 -0.150 0.000 2.374 198 E HA 0.491 4.841 4.350 0.000 0.000 0.260 198 E C -0.732 175.766 176.600 -0.171 0.000 1.101 198 E CA -0.383 55.974 56.400 -0.073 0.000 0.907 198 E CB 0.579 30.334 29.700 0.093 0.000 1.014 198 E HN 0.371 nan 8.360 nan 0.000 0.427 199 Y N 0.254 120.604 120.300 0.083 0.000 2.328 199 Y HA 0.464 5.014 4.550 0.000 0.000 0.337 199 Y C 0.287 176.257 175.900 0.116 0.000 1.008 199 Y CA -0.629 57.517 58.100 0.075 0.000 1.129 199 Y CB 1.570 40.064 38.460 0.057 0.000 1.185 199 Y HN 0.463 nan 8.280 nan 0.000 0.476 200 A N 2.154 125.114 122.820 0.233 0.000 2.350 200 A HA 0.670 4.990 4.320 0.000 0.000 0.318 200 A C -1.278 176.419 177.584 0.187 0.000 1.132 200 A CA -0.888 51.283 52.037 0.225 0.000 0.811 200 A CB 0.929 19.995 19.000 0.110 0.000 1.313 200 A HN 0.627 nan 8.150 nan 0.000 0.454 201 D N 1.059 121.560 120.400 0.168 0.000 2.349 201 D HA 0.448 5.088 4.640 0.000 0.000 0.232 201 D C -0.799 175.592 176.300 0.152 0.000 1.071 201 D CA 0.094 54.171 54.000 0.129 0.000 0.832 201 D CB 1.620 42.472 40.800 0.087 0.000 1.086 201 D HN 0.131 nan 8.370 nan 0.000 0.504 202 V N 2.003 121.950 119.914 0.055 0.000 2.350 202 V HA 0.620 4.740 4.120 0.000 0.000 0.276 202 V C 0.413 176.463 176.094 -0.073 0.000 1.028 202 V CA -0.725 61.516 62.300 -0.100 0.000 0.860 202 V CB 1.142 32.825 31.823 -0.233 0.000 0.990 202 V HN 0.632 nan 8.190 nan 0.000 0.453 203 A N 3.943 126.690 122.820 -0.122 0.000 2.324 203 A HA 0.997 5.317 4.320 0.000 0.000 0.330 203 A C 0.269 177.669 177.584 -0.307 0.000 1.165 203 A CA 0.031 51.912 52.037 -0.260 0.000 0.813 203 A CB 1.549 20.179 19.000 -0.616 0.000 1.197 203 A HN 1.224 nan 8.150 nan 0.000 0.484 204 G N -0.770 107.876 108.800 -0.256 0.000 2.601 204 G HA2 0.509 4.469 3.960 0.000 0.000 0.291 204 G HA3 0.509 4.469 3.960 0.000 0.000 0.291 204 G C -1.695 173.074 174.900 -0.217 0.000 1.456 204 G CA -0.440 44.517 45.100 -0.238 0.000 0.804 204 G HN 0.924 nan 8.290 nan 0.000 0.499 205 V N 2.422 122.197 119.914 -0.232 0.000 2.334 205 V HA 0.372 4.492 4.120 0.000 0.000 0.267 205 V C 1.249 177.203 176.094 -0.234 0.000 1.040 205 V CA -0.028 62.096 62.300 -0.293 0.000 0.866 205 V CB 0.320 31.867 31.823 -0.459 0.000 1.019 205 V HN 1.124 nan 8.190 nan 0.000 0.468 206 T N 3.147 117.590 114.554 -0.185 0.000 2.779 206 T HA -0.013 4.337 4.350 0.000 0.000 0.348 206 T C 0.221 174.873 174.700 -0.080 0.000 1.090 206 T CA -0.267 61.756 62.100 -0.128 0.000 1.111 206 T CB 0.104 68.901 68.868 -0.118 0.000 1.026 206 T HN 0.601 nan 8.240 nan 0.000 0.547 207 K N 1.702 122.070 120.400 -0.054 0.000 2.436 207 K HA 0.301 4.621 4.320 0.000 0.000 0.282 207 K C 1.088 177.677 176.600 -0.018 0.000 1.044 207 K CA -0.042 56.235 56.287 -0.016 0.000 1.028 207 K CB 0.116 32.599 32.500 -0.029 0.000 0.919 207 K HN 0.796 nan 8.250 nan 0.000 0.474 208 G N 2.314 111.138 108.800 0.040 0.000 2.491 208 G HA2 0.021 3.981 3.960 0.000 0.000 0.242 208 G HA3 0.021 3.981 3.960 0.000 0.000 0.242 208 G C 0.042 174.909 174.900 -0.055 0.000 1.266 208 G CA -0.367 44.730 45.100 -0.005 0.000 0.844 208 G HN 0.666 nan 8.290 nan 0.000 0.571 209 K N 0.770 121.124 120.400 -0.077 0.000 2.553 209 K HA 0.332 4.652 4.320 0.000 0.000 0.205 209 K C 1.161 177.727 176.600 -0.057 0.000 1.168 209 K CA 0.179 56.428 56.287 -0.063 0.000 1.043 209 K CB 1.029 33.492 32.500 -0.062 0.000 0.967 209 K HN 1.029 nan 8.250 nan 0.000 0.585 210 G N 1.820 110.580 108.800 -0.067 0.000 2.569 210 G HA2 -0.350 3.610 3.960 0.000 0.000 0.259 210 G HA3 -0.350 3.610 3.960 0.000 0.000 0.259 210 G C -0.011 174.872 174.900 -0.029 0.000 1.263 210 G CA -0.000 45.068 45.100 -0.052 0.000 0.928 210 G HN 0.272 nan 8.290 nan 0.000 0.572 211 T N -1.110 113.435 114.554 -0.014 0.000 2.897 211 T HA 0.656 5.006 4.350 0.000 0.000 0.294 211 T C -0.174 174.528 174.700 0.005 0.000 1.004 211 T CA 0.118 62.221 62.100 0.006 0.000 1.106 211 T CB 1.799 70.676 68.868 0.015 0.000 0.949 211 T HN 0.792 nan 8.240 nan 0.000 0.520 212 Q N 1.184 120.993 119.800 0.015 0.000 2.456 212 Q HA 0.554 4.894 4.340 0.000 0.000 0.284 212 Q C 0.231 176.257 176.000 0.044 0.000 1.061 212 Q CA -0.824 54.987 55.803 0.014 0.000 0.799 212 Q CB 2.197 30.929 28.738 -0.010 0.000 1.445 212 Q HN 1.005 nan 8.270 nan 0.000 0.411 213 G N 0.718 109.548 108.800 0.051 0.000 2.616 213 G HA2 0.311 4.271 3.960 0.000 0.000 0.268 213 G HA3 0.311 4.271 3.960 0.000 0.000 0.268 213 G C -1.810 173.166 174.900 0.128 0.000 1.213 213 G CA -0.915 44.236 45.100 0.085 0.000 0.926 213 G HN 0.310 nan 8.290 nan 0.000 0.523 214 P HA -0.093 nan 4.420 nan 0.000 0.216 214 P C 2.102 179.537 177.300 0.225 0.000 1.150 214 P CA 0.499 63.776 63.100 0.296 0.000 0.837 214 P CB 0.081 31.906 31.700 0.207 0.000 0.786 215 V N 0.540 120.537 119.914 0.137 0.000 2.287 215 V HA -0.281 3.839 4.120 0.000 0.000 0.248 215 V C 2.527 178.666 176.094 0.075 0.000 1.053 215 V CA 2.124 64.484 62.300 0.101 0.000 1.027 215 V CB -0.978 30.890 31.823 0.074 0.000 0.646 215 V HN 0.175 nan 8.190 nan 0.000 0.447 216 K N -0.106 120.323 120.400 0.048 0.000 2.067 216 K HA -0.117 4.203 4.320 0.000 0.000 0.203 216 K C 2.436 179.013 176.600 -0.039 0.000 1.048 216 K CA 1.054 57.344 56.287 0.006 0.000 0.954 216 K CB -0.112 32.385 32.500 -0.004 0.000 0.737 216 K HN 0.237 nan 8.250 nan 0.000 0.444 217 R N -0.908 119.554 120.500 -0.063 0.000 2.092 217 R HA -0.120 4.220 4.340 0.000 0.000 0.231 217 R C 0.782 176.778 176.300 -0.507 0.000 1.119 217 R CA 1.809 57.744 56.100 -0.276 0.000 0.970 217 R CB 0.013 30.151 30.300 -0.270 0.000 0.864 217 R HN 0.327 nan 8.270 nan 0.000 0.440 218 W N -1.566 119.750 121.300 0.027 0.000 2.714 218 W HA 0.363 5.023 4.660 0.000 0.000 0.353 218 W C 0.744 177.276 176.519 0.021 0.000 0.999 218 W CA 0.161 57.520 57.345 0.025 0.000 1.629 218 W CB 0.926 30.401 29.460 0.025 0.000 1.106 218 W HN 0.228 nan 8.180 nan 0.000 0.545 219 G N 1.820 110.725 108.800 0.175 0.000 2.198 219 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 219 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 219 G C 0.184 175.159 174.900 0.125 0.000 1.025 219 G CA 0.178 45.349 45.100 0.119 0.000 0.769 219 G HN 0.396 nan 8.290 nan 0.000 0.507 220 V N -3.152 116.850 119.914 0.147 0.000 3.264 220 V HA 0.646 4.766 4.120 0.000 0.000 0.304 220 V C 0.862 177.002 176.094 0.077 0.000 1.086 220 V CA -0.561 61.802 62.300 0.104 0.000 1.090 220 V CB 0.877 32.760 31.823 0.100 0.000 1.112 220 V HN 0.458 nan 8.190 nan 0.000 0.472 221 Q N 0.513 120.348 119.800 0.058 0.000 2.407 221 Q HA 0.384 4.724 4.340 0.000 0.000 0.214 221 Q C -0.400 175.634 176.000 0.057 0.000 1.043 221 Q CA -0.432 55.401 55.803 0.051 0.000 0.983 221 Q CB 0.679 29.441 28.738 0.040 0.000 1.211 221 Q HN 0.698 nan 8.270 nan 0.000 0.564 222 K N 0.904 121.339 120.400 0.057 0.000 2.123 222 K HA 0.361 4.681 4.320 0.000 0.000 0.248 222 K C -0.427 176.217 176.600 0.073 0.000 0.969 222 K CA -0.878 55.449 56.287 0.067 0.000 0.882 222 K CB 1.025 33.562 32.500 0.061 0.000 1.080 222 K HN 0.348 nan 8.250 nan 0.000 0.441 223 R N 1.895 122.451 120.500 0.094 0.000 2.623 223 R HA 0.071 4.411 4.340 0.000 0.000 0.271 223 R C 0.092 176.466 176.300 0.123 0.000 1.043 223 R CA 0.218 56.386 56.100 0.115 0.000 1.083 223 R CB 0.210 30.611 30.300 0.168 0.000 0.974 223 R HN 0.339 nan 8.270 nan 0.000 0.436 224 K N 0.896 121.386 120.400 0.150 0.000 2.166 224 K HA 0.385 4.705 4.320 0.000 0.000 0.245 224 K C 0.881 177.560 176.600 0.131 0.000 0.967 224 K CA -0.049 56.315 56.287 0.129 0.000 0.863 224 K CB 1.621 34.186 32.500 0.109 0.000 1.107 224 K HN 0.748 nan 8.250 nan 0.000 0.436 225 G N 2.117 110.951 108.800 0.057 0.000 2.651 225 G HA2 -0.440 3.520 3.960 0.000 0.000 0.315 225 G HA3 -0.440 3.520 3.960 0.000 0.000 0.315 225 G C 1.054 175.920 174.900 -0.056 0.000 1.258 225 G CA 1.098 46.193 45.100 -0.008 0.000 1.002 225 G HN 0.687 nan 8.290 nan 0.000 0.551 226 K N -0.327 119.963 120.400 -0.184 0.000 2.103 226 K HA -0.168 4.152 4.320 0.000 0.000 0.207 226 K C 2.352 178.860 176.600 -0.153 0.000 1.048 226 K CA 1.954 58.121 56.287 -0.200 0.000 0.930 226 K CB -0.303 32.028 32.500 -0.283 0.000 0.716 226 K HN 0.667 nan 8.250 nan 0.000 0.444 227 H N -0.216 118.879 119.070 0.042 0.000 2.422 227 H HA -0.103 4.453 4.556 0.000 0.000 0.298 227 H C 1.934 177.324 175.328 0.103 0.000 1.098 227 H CA 1.392 57.474 56.048 0.057 0.000 1.315 227 H CB -0.310 29.468 29.762 0.026 0.000 1.382 227 H HN 0.377 nan 8.280 nan 0.000 0.523 228 A N 1.076 123.999 122.820 0.170 0.000 2.121 228 A HA -0.110 4.210 4.320 0.000 0.000 0.218 228 A C 2.237 179.889 177.584 0.113 0.000 1.154 228 A CA 0.904 53.023 52.037 0.137 0.000 0.679 228 A CB -0.212 18.844 19.000 0.092 0.000 0.795 228 A HN 0.289 nan 8.150 nan 0.000 0.458 229 R N -1.003 119.554 120.500 0.096 0.000 2.393 229 R HA 0.106 4.446 4.340 0.000 0.000 0.244 229 R C 1.012 177.373 176.300 0.102 0.000 0.920 229 R CA -0.018 56.127 56.100 0.074 0.000 1.076 229 R CB 0.263 30.586 30.300 0.039 0.000 1.119 229 R HN 0.411 nan 8.270 nan 0.000 0.524 230 Q N -0.790 119.123 119.800 0.187 0.000 2.398 230 Q HA 0.150 4.490 4.340 0.000 0.000 0.204 230 Q C 1.207 177.377 176.000 0.283 0.000 0.932 230 Q CA 1.076 57.042 55.803 0.271 0.000 0.916 230 Q CB 1.158 30.115 28.738 0.364 0.000 1.024 230 Q HN 0.495 nan 8.270 nan 0.000 0.504 231 G N -1.529 107.365 108.800 0.156 0.000 2.559 231 G HA2 -0.099 3.861 3.960 0.000 0.000 0.202 231 G HA3 -0.099 3.861 3.960 0.000 0.000 0.202 231 G C -0.639 173.966 174.900 -0.490 0.000 0.992 231 G CA -0.712 44.209 45.100 -0.299 0.000 0.764 231 G HN 0.087 nan 8.290 nan 0.000 0.525 232 W N 0.357 121.674 121.300 0.028 0.000 2.683 232 W HA 0.673 5.333 4.660 0.000 0.000 0.329 232 W C 0.498 177.038 176.519 0.034 0.000 1.037 232 W CA -0.710 56.651 57.345 0.028 0.000 1.232 232 W CB 1.414 30.890 29.460 0.026 0.000 1.390 232 W HN 0.045 nan 8.180 nan 0.000 0.465 233 R N 0.679 121.292 120.500 0.188 0.000 2.437 233 R HA 0.150 4.490 4.340 0.000 0.000 0.184 233 R C 1.013 177.382 176.300 0.115 0.000 0.850 233 R CA 0.188 56.367 56.100 0.131 0.000 1.073 233 R CB 0.694 31.037 30.300 0.071 0.000 1.336 233 R HN 0.268 nan 8.270 nan 0.000 0.640 234 R N 1.127 121.690 120.500 0.105 0.000 2.690 234 R HA 0.331 4.671 4.340 0.000 0.000 0.419 234 R C -0.519 175.845 176.300 0.106 0.000 1.090 234 R CA -0.179 55.976 56.100 0.092 0.000 1.064 234 R CB 1.034 31.374 30.300 0.067 0.000 1.391 234 R HN -0.157 nan 8.270 nan 0.000 0.586 235 R N 1.441 122.028 120.500 0.144 0.000 2.562 235 R HA 0.413 4.753 4.340 0.000 0.000 0.298 235 R C 0.462 176.832 176.300 0.116 0.000 0.961 235 R CA -0.781 55.410 56.100 0.152 0.000 0.881 235 R CB 1.882 32.330 30.300 0.247 0.000 1.159 235 R HN 0.140 nan 8.270 nan 0.000 0.450 236 I N -0.726 119.887 120.570 0.072 0.000 3.112 236 I HA 0.158 4.328 4.170 0.000 0.000 0.284 236 I C 1.326 177.435 176.117 -0.013 0.000 1.227 236 I CA 0.030 61.345 61.300 0.025 0.000 1.369 236 I CB 0.564 38.567 38.000 0.004 0.000 1.376 236 I HN 0.700 nan 8.210 nan 0.000 0.608 237 G N 3.517 112.286 108.800 -0.052 0.000 2.514 237 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 237 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 237 G C 0.498 175.338 174.900 -0.100 0.000 1.198 237 G CA 1.122 46.160 45.100 -0.103 0.000 0.780 237 G HN 1.006 nan 8.290 nan 0.000 0.565 238 N N -1.559 117.098 118.700 -0.071 0.000 2.708 238 N HA 0.238 4.978 4.740 0.000 0.000 0.257 238 N C 0.118 175.598 175.510 -0.050 0.000 1.373 238 N CA -0.739 52.272 53.050 -0.065 0.000 0.843 238 N CB 1.221 39.667 38.487 -0.070 0.000 1.503 238 N HN 0.006 nan 8.380 nan 0.000 0.504 239 L N -0.190 121.006 121.223 -0.045 0.000 2.599 239 L HA 0.306 4.646 4.340 0.000 0.000 0.230 239 L C 1.052 177.896 176.870 -0.044 0.000 1.141 239 L CA 0.639 55.454 54.840 -0.043 0.000 0.877 239 L CB -0.655 41.383 42.059 -0.034 0.000 1.009 239 L HN 0.935 nan 8.230 nan 0.000 0.447 240 G N -0.569 108.208 108.800 -0.039 0.000 2.361 240 G HA2 0.086 4.046 3.960 0.000 0.000 0.305 240 G HA3 0.086 4.046 3.960 0.000 0.000 0.305 240 G C -2.990 171.908 174.900 -0.005 0.000 1.367 240 G CA -0.956 44.130 45.100 -0.024 0.000 0.951 240 G HN -0.202 nan 8.290 nan 0.000 0.615 241 P HA 0.115 nan 4.420 nan 0.000 0.275 241 P C 0.449 177.829 177.300 0.132 0.000 1.270 241 P CA -0.400 62.742 63.100 0.070 0.000 0.791 241 P CB 0.807 32.546 31.700 0.065 0.000 1.089 242 W N 0.660 121.945 121.300 -0.026 0.000 2.358 242 W HA -0.018 4.642 4.660 0.000 0.000 0.303 242 W C -0.181 176.326 176.519 -0.019 0.000 1.208 242 W CA 1.243 58.575 57.345 -0.021 0.000 1.274 242 W CB -0.426 29.023 29.460 -0.020 0.000 1.138 242 W HN 0.282 nan 8.180 nan 0.000 0.515 243 N N 0.635 119.505 118.700 0.283 0.000 2.249 243 N HA 0.200 4.940 4.740 0.000 0.000 0.296 243 N C -2.601 172.956 175.510 0.077 0.000 1.051 243 N CA -1.127 52.014 53.050 0.152 0.000 0.815 243 N CB 2.190 40.718 38.487 0.068 0.000 1.487 243 N HN -0.234 nan 8.380 nan 0.000 0.475 244 P HA 0.101 nan 4.420 nan 0.000 0.268 244 P C -0.328 177.016 177.300 0.073 0.000 1.204 244 P CA -0.126 63.007 63.100 0.055 0.000 0.768 244 P CB 0.500 32.217 31.700 0.028 0.000 0.842 245 S N 3.682 119.435 115.700 0.089 0.000 3.870 245 S HA 0.095 4.565 4.470 0.000 0.000 0.198 245 S C 0.683 175.304 174.600 0.035 0.000 1.336 245 S CA -0.345 57.904 58.200 0.082 0.000 1.049 245 S CB -1.089 62.172 63.200 0.103 0.000 1.412 245 S HN 0.537 nan 8.310 nan 0.000 0.448 246 R N -1.977 118.536 120.500 0.021 0.000 2.687 246 R HA 0.452 4.792 4.340 0.000 0.000 0.265 246 R C -1.910 174.388 176.300 -0.004 0.000 1.048 246 R CA -1.020 55.083 56.100 0.005 0.000 0.884 246 R CB 0.531 30.835 30.300 0.007 0.000 1.258 246 R HN -0.009 nan 8.270 nan 0.000 0.469 247 V N 2.462 122.368 119.914 -0.012 0.000 2.455 247 V HA 0.275 4.395 4.120 0.000 0.000 0.273 247 V C 0.731 176.810 176.094 -0.025 0.000 1.045 247 V CA -0.344 61.943 62.300 -0.022 0.000 0.976 247 V CB 0.900 32.709 31.823 -0.024 0.000 0.993 247 V HN 0.559 nan 8.190 nan 0.000 0.475 248 R N 2.835 123.314 120.500 -0.034 0.000 2.543 248 R HA 0.100 4.440 4.340 0.000 0.000 0.277 248 R C 1.639 177.904 176.300 -0.057 0.000 1.074 248 R CA 0.473 56.549 56.100 -0.039 0.000 1.076 248 R CB 0.814 31.089 30.300 -0.043 0.000 0.993 248 R HN 0.934 nan 8.270 nan 0.000 0.459 249 S N 0.633 116.304 115.700 -0.049 0.000 2.500 249 S HA -0.138 4.332 4.470 0.000 0.000 0.239 249 S C 1.551 176.087 174.600 -0.107 0.000 0.989 249 S CA 1.491 59.658 58.200 -0.055 0.000 0.951 249 S CB -0.253 62.931 63.200 -0.026 0.000 0.759 249 S HN 0.821 nan 8.310 nan 0.000 0.523 250 T N -0.183 114.299 114.554 -0.121 0.000 3.148 250 T HA 0.219 4.570 4.350 0.000 0.000 0.253 250 T C 0.601 175.139 174.700 -0.271 0.000 1.134 250 T CA 0.230 62.222 62.100 -0.179 0.000 1.051 250 T CB -0.664 68.132 68.868 -0.120 0.000 0.959 250 T HN 0.497 nan 8.240 nan 0.000 0.525 251 V N 2.297 122.066 119.914 -0.241 0.000 2.498 251 V HA 0.467 4.587 4.120 0.000 0.000 0.279 251 V C -2.514 173.324 176.094 -0.427 0.000 1.048 251 V CA -2.627 59.512 62.300 -0.267 0.000 0.967 251 V CB 0.864 32.595 31.823 -0.154 0.000 0.988 251 V HN 0.122 nan 8.190 nan 0.000 0.473 252 P HA 0.161 nan 4.420 nan 0.000 0.259 252 P C -0.720 176.403 177.300 -0.296 0.000 1.211 252 P CA 0.462 63.075 63.100 -0.813 0.000 0.810 252 P CB 0.283 31.716 31.700 -0.446 0.000 0.815 253 Q N 0.850 120.564 119.800 -0.143 0.000 2.496 253 Q HA 0.264 4.604 4.340 0.000 0.000 0.286 253 Q C 0.014 176.193 176.000 0.298 0.000 1.103 253 Q CA -1.012 54.852 55.803 0.101 0.000 0.813 253 Q CB 1.902 30.669 28.738 0.049 0.000 1.444 253 Q HN 0.454 nan 8.270 nan 0.000 0.443 254 Q N 0.203 120.120 119.800 0.195 0.000 2.474 254 Q HA 0.354 4.694 4.340 0.000 0.000 0.256 254 Q C -0.430 175.671 176.000 0.167 0.000 1.048 254 Q CA 0.998 56.902 55.803 0.169 0.000 0.922 254 Q CB 0.481 29.282 28.738 0.105 0.000 1.288 254 Q HN 0.808 nan 8.270 nan 0.000 0.484 255 G N 1.565 110.441 108.800 0.127 0.000 2.345 255 G HA2 -0.046 3.914 3.960 0.000 0.000 0.285 255 G HA3 -0.046 3.914 3.960 0.000 0.000 0.285 255 G C -1.589 173.359 174.900 0.080 0.000 1.297 255 G CA -0.811 44.355 45.100 0.111 0.000 0.875 255 G HN 0.524 nan 8.290 nan 0.000 0.506 256 Q N 0.948 120.802 119.800 0.090 0.000 2.271 256 Q HA 0.459 4.799 4.340 0.000 0.000 0.273 256 Q C 0.092 176.157 176.000 0.109 0.000 1.051 256 Q CA 0.662 56.514 55.803 0.082 0.000 0.901 256 Q CB 0.709 29.515 28.738 0.115 0.000 1.174 256 Q HN 0.920 nan 8.270 nan 0.000 0.385 257 T N 0.521 115.086 114.554 0.019 0.000 2.879 257 T HA 0.728 5.078 4.350 0.000 0.000 0.290 257 T C -0.072 174.532 174.700 -0.159 0.000 0.993 257 T CA 0.276 62.378 62.100 0.002 0.000 0.975 257 T CB 1.391 70.227 68.868 -0.054 0.000 0.981 257 T HN 0.811 nan 8.240 nan 0.000 0.439 258 G N 2.456 111.010 108.800 -0.409 0.000 2.612 258 G HA2 0.231 4.191 3.960 0.000 0.000 0.686 258 G HA3 0.231 4.191 3.960 0.000 0.000 0.686 258 G C -0.400 174.103 174.900 -0.661 0.000 1.274 258 G CA -0.064 44.774 45.100 -0.437 0.000 0.849 258 G HN 2.079 nan 8.290 nan 0.000 0.595 259 Y N 0.030 120.046 120.300 -0.473 0.000 3.125 259 Y HA -0.220 4.330 4.550 0.000 0.000 0.200 259 Y C 0.483 176.197 175.900 -0.311 0.000 1.373 259 Y CA 1.860 59.769 58.100 -0.319 0.000 1.180 259 Y CB -1.724 36.607 38.460 -0.216 0.000 1.381 259 Y HN 0.918 nan 8.280 nan 0.000 0.501 260 H N -0.500 118.475 119.070 -0.158 0.000 2.731 260 H HA 0.468 5.024 4.556 0.000 0.000 0.368 260 H C -0.253 174.951 175.328 -0.207 0.000 1.168 260 H CA -0.795 55.160 56.048 -0.156 0.000 1.181 260 H CB 1.215 30.918 29.762 -0.097 0.000 1.743 260 H HN 0.376 nan 8.280 nan 0.000 0.547 261 Q N 2.130 121.908 119.800 -0.036 0.000 2.288 261 Q HA 0.302 4.642 4.340 0.000 0.000 0.254 261 Q C -0.769 175.196 176.000 -0.058 0.000 0.932 261 Q CA -0.686 55.053 55.803 -0.107 0.000 0.902 261 Q CB 0.626 29.290 28.738 -0.124 0.000 1.203 261 Q HN 0.477 nan 8.270 nan 0.000 0.415 262 R N 2.212 122.654 120.500 -0.095 0.000 2.698 262 R HA 0.440 4.780 4.340 0.000 0.000 0.275 262 R C -1.352 174.903 176.300 -0.076 0.000 1.001 262 R CA -0.685 55.377 56.100 -0.063 0.000 0.896 262 R CB 2.372 32.611 30.300 -0.102 0.000 1.218 262 R HN 0.654 nan 8.270 nan 0.000 0.462 263 T N 2.059 116.605 114.554 -0.014 0.000 3.064 263 T HA 0.219 4.569 4.350 0.000 0.000 0.367 263 T C -0.407 174.314 174.700 0.036 0.000 1.202 263 T CA -0.630 61.474 62.100 0.007 0.000 1.133 263 T CB 0.853 69.751 68.868 0.049 0.000 1.074 263 T HN 0.202 nan 8.240 nan 0.000 0.519 264 E N 2.631 122.836 120.200 0.008 0.000 2.324 264 E HA 0.189 4.539 4.350 0.000 0.000 0.271 264 E C -0.351 176.274 176.600 0.042 0.000 1.028 264 E CA -0.473 55.936 56.400 0.015 0.000 0.890 264 E CB 1.031 30.723 29.700 -0.013 0.000 1.004 264 E HN 0.262 nan 8.360 nan 0.000 0.431 265 L N 3.271 124.522 121.223 0.045 0.000 2.379 265 L HA 0.144 4.484 4.340 0.000 0.000 0.269 265 L C 0.246 177.148 176.870 0.053 0.000 1.084 265 L CA -0.252 54.617 54.840 0.049 0.000 0.802 265 L CB 0.191 42.270 42.059 0.033 0.000 1.175 265 L HN 0.461 nan 8.230 nan 0.000 0.448 266 N N 1.394 120.137 118.700 0.071 0.000 2.641 266 N HA -0.180 4.560 4.740 0.000 0.000 0.267 266 N C -0.900 174.740 175.510 0.217 0.000 1.087 266 N CA 0.578 53.689 53.050 0.102 0.000 0.731 266 N CB -0.855 37.596 38.487 -0.059 0.000 0.886 266 N HN 0.407 nan 8.380 nan 0.000 0.547 267 K N 1.263 121.799 120.400 0.227 0.000 2.281 267 K HA 0.228 4.548 4.320 0.000 0.000 0.272 267 K C 0.705 177.409 176.600 0.174 0.000 1.048 267 K CA -0.473 55.923 56.287 0.182 0.000 0.898 267 K CB 1.562 34.126 32.500 0.106 0.000 1.128 267 K HN 0.283 nan 8.250 nan 0.000 0.460 268 R N 3.311 123.887 120.500 0.127 0.000 2.489 268 R HA 0.111 4.451 4.340 0.000 0.000 0.287 268 R C -0.169 176.054 176.300 -0.128 0.000 1.053 268 R CA -0.159 55.831 56.100 -0.184 0.000 1.036 268 R CB 0.318 30.478 30.300 -0.234 0.000 0.966 268 R HN 0.481 nan 8.270 nan 0.000 0.432 269 L N 7.294 128.406 121.223 -0.186 0.000 2.375 269 L HA 0.091 4.431 4.340 0.000 0.000 0.276 269 L C 1.243 178.036 176.870 -0.129 0.000 1.162 269 L CA -0.592 54.160 54.840 -0.145 0.000 0.991 269 L CB 0.569 42.516 42.059 -0.188 0.000 1.315 269 L HN 0.737 nan 8.230 nan 0.000 0.431 270 I N 0.938 121.458 120.570 -0.083 0.000 2.248 270 I HA -0.164 4.006 4.170 0.000 0.000 0.248 270 I C 0.695 176.782 176.117 -0.051 0.000 1.107 270 I CA 1.394 62.661 61.300 -0.056 0.000 1.373 270 I CB -0.760 37.230 38.000 -0.016 0.000 1.055 270 I HN 0.672 nan 8.210 nan 0.000 0.418 271 D N -1.173 119.193 120.400 -0.057 0.000 2.721 271 D HA 0.315 4.955 4.640 0.000 0.000 0.221 271 D C -1.149 175.061 176.300 -0.149 0.000 1.208 271 D CA -0.388 53.568 54.000 -0.073 0.000 0.755 271 D CB 1.043 41.835 40.800 -0.013 0.000 1.732 271 D HN -0.051 nan 8.370 nan 0.000 0.490 272 I N 3.250 123.687 120.570 -0.222 0.000 2.354 272 I HA 0.716 4.886 4.170 0.000 0.000 0.286 272 I C 0.945 176.798 176.117 -0.439 0.000 1.007 272 I CA -0.335 60.755 61.300 -0.350 0.000 1.167 272 I CB 1.486 39.324 38.000 -0.270 0.000 1.320 272 I HN 0.435 nan 8.210 nan 0.000 0.458 273 G N 4.715 112.998 108.800 -0.863 0.000 3.247 273 G HA2 0.705 4.665 3.960 0.000 0.000 0.226 273 G HA3 0.705 4.665 3.960 0.000 0.000 0.226 273 G C -1.497 173.029 174.900 -0.623 0.000 1.220 273 G CA -0.275 44.410 45.100 -0.692 0.000 0.875 273 G HN 0.516 nan 8.290 nan 0.000 0.606 274 E N -2.007 118.103 120.200 -0.149 0.000 2.380 274 E HA 0.495 4.845 4.350 0.000 0.000 0.281 274 E C -0.136 176.623 176.600 0.265 0.000 0.999 274 E CA 0.184 56.653 56.400 0.115 0.000 0.800 274 E CB 1.556 31.270 29.700 0.025 0.000 1.228 274 E HN 1.777 nan 8.360 nan 0.000 0.436 275 G N 2.866 111.822 108.800 0.261 0.000 2.341 275 G HA2 -0.116 3.844 3.960 0.000 0.000 0.196 275 G HA3 -0.116 3.844 3.960 0.000 0.000 0.196 275 G C -0.632 174.339 174.900 0.119 0.000 1.231 275 G CA 0.108 45.306 45.100 0.163 0.000 1.155 275 G HN 0.705 nan 8.290 nan 0.000 0.529 276 D N -0.292 120.138 120.400 0.051 0.000 2.501 276 D HA 0.294 4.934 4.640 0.000 0.000 0.224 276 D C 1.166 177.423 176.300 -0.071 0.000 1.202 276 D CA 0.457 54.446 54.000 -0.018 0.000 0.829 276 D CB 0.461 41.260 40.800 -0.002 0.000 1.023 276 D HN 0.440 nan 8.370 nan 0.000 0.499 277 E N 1.313 121.478 120.200 -0.058 0.000 2.130 277 E HA -0.115 4.235 4.350 0.000 0.000 0.196 277 E C -0.617 175.884 176.600 -0.165 0.000 0.998 277 E CA 1.781 58.141 56.400 -0.067 0.000 0.806 277 E CB -0.695 29.028 29.700 0.039 0.000 0.738 277 E HN 0.420 nan 8.360 nan 0.000 0.459 278 P HA 0.032 nan 4.420 nan 0.000 0.232 278 P C -0.187 177.032 177.300 -0.135 0.000 1.170 278 P CA 0.509 63.462 63.100 -0.246 0.000 0.824 278 P CB 0.234 31.687 31.700 -0.412 0.000 0.896 279 T N 1.689 116.168 114.554 -0.125 0.000 2.923 279 T HA 0.037 4.387 4.350 0.000 0.000 0.304 279 T C 0.588 175.040 174.700 -0.415 0.000 1.044 279 T CA 0.406 62.368 62.100 -0.229 0.000 1.141 279 T CB 0.383 69.182 68.868 -0.115 0.000 1.023 279 T HN -0.206 nan 8.240 nan 0.000 0.533 280 V N 3.698 123.122 119.914 -0.817 0.000 2.834 280 V HA 0.099 4.219 4.120 0.000 0.000 0.301 280 V C 0.657 176.546 176.094 -0.342 0.000 1.066 280 V CA -0.618 61.334 62.300 -0.579 0.000 1.052 280 V CB 1.278 32.644 31.823 -0.762 0.000 1.021 280 V HN 0.828 nan 8.190 nan 0.000 0.480 281 D N 2.938 123.215 120.400 -0.204 0.000 2.417 281 D HA 0.331 4.971 4.640 0.000 0.000 0.250 281 D C 1.043 177.277 176.300 -0.109 0.000 1.166 281 D CA 1.496 55.421 54.000 -0.125 0.000 0.881 281 D CB 1.171 41.925 40.800 -0.077 0.000 1.164 281 D HN 0.961 nan 8.370 nan 0.000 0.467 282 G N 1.815 110.566 108.800 -0.082 0.000 2.157 282 G HA2 -0.029 3.931 3.960 0.000 0.000 0.248 282 G HA3 -0.029 3.931 3.960 0.000 0.000 0.248 282 G C 0.662 175.529 174.900 -0.055 0.000 0.979 282 G CA 0.252 45.319 45.100 -0.055 0.000 0.650 282 G HN 1.238 nan 8.290 nan 0.000 0.529 283 G N -1.531 107.210 108.800 -0.099 0.000 2.716 283 G HA2 0.134 4.094 3.960 0.000 0.000 0.686 283 G HA3 0.134 4.094 3.960 0.000 0.000 0.686 283 G C -0.192 174.673 174.900 -0.058 0.000 1.337 283 G CA -0.193 44.867 45.100 -0.067 0.000 0.829 283 G HN 1.226 nan 8.290 nan 0.000 0.599 284 F N 0.596 120.596 119.950 0.083 0.000 2.533 284 F HA 0.307 4.834 4.527 0.000 0.000 0.378 284 F C 1.652 177.515 175.800 0.105 0.000 1.070 284 F CA -0.175 57.882 58.000 0.095 0.000 1.172 284 F CB 0.883 39.969 39.000 0.144 0.000 1.085 284 F HN 0.409 nan 8.300 nan 0.000 0.552 285 V N 5.877 125.934 119.914 0.239 0.000 2.625 285 V HA -0.187 3.933 4.120 0.000 0.000 0.305 285 V C 0.955 177.154 176.094 0.175 0.000 1.055 285 V CA 0.191 62.585 62.300 0.157 0.000 1.209 285 V CB -0.336 31.553 31.823 0.110 0.000 0.877 285 V HN 0.992 nan 8.190 nan 0.000 0.489 286 N N 2.056 120.836 118.700 0.134 0.000 2.828 286 N HA -0.257 4.483 4.740 0.000 0.000 0.248 286 N C 0.034 175.656 175.510 0.187 0.000 1.044 286 N CA 1.911 55.034 53.050 0.122 0.000 0.851 286 N CB -0.798 37.747 38.487 0.097 0.000 1.136 286 N HN 0.941 nan 8.380 nan 0.000 0.572 287 Y N -0.961 119.387 120.300 0.079 0.000 3.224 287 Y HA 0.505 5.055 4.550 0.000 0.000 0.184 287 Y C 1.396 177.346 175.900 0.085 0.000 0.891 287 Y CA 1.736 59.880 58.100 0.072 0.000 1.736 287 Y CB 0.369 38.872 38.460 0.070 0.000 1.411 287 Y HN 0.121 nan 8.280 nan 0.000 0.402 288 G N 0.426 109.354 108.800 0.214 0.000 2.334 288 G HA2 0.115 4.075 3.960 0.000 0.000 0.249 288 G HA3 0.115 4.075 3.960 0.000 0.000 0.249 288 G C -1.665 173.383 174.900 0.247 0.000 1.327 288 G CA -0.808 44.337 45.100 0.074 0.000 0.979 288 G HN 0.136 nan 8.290 nan 0.000 0.471 289 E N -0.412 119.867 120.200 0.131 0.000 2.175 289 E HA 0.522 4.873 4.350 0.000 0.000 0.278 289 E C -0.715 176.004 176.600 0.199 0.000 0.969 289 E CA -0.694 55.794 56.400 0.147 0.000 0.796 289 E CB 2.702 32.432 29.700 0.051 0.000 1.104 289 E HN 0.297 nan 8.360 nan 0.000 0.395 290 V N 3.139 123.205 119.914 0.253 0.000 2.348 290 V HA 0.147 4.267 4.120 0.000 0.000 0.270 290 V C -0.469 175.692 176.094 0.112 0.000 1.037 290 V CA -0.219 62.214 62.300 0.221 0.000 0.872 290 V CB 0.990 32.963 31.823 0.250 0.000 1.002 290 V HN 0.661 nan 8.190 nan 0.000 0.464 291 D N 3.777 124.244 120.400 0.112 0.000 2.517 291 D HA 0.601 5.241 4.640 0.000 0.000 0.263 291 D C 0.071 176.439 176.300 0.115 0.000 1.233 291 D CA 0.498 54.552 54.000 0.091 0.000 0.849 291 D CB 0.754 41.592 40.800 0.063 0.000 1.261 291 D HN 0.743 nan 8.370 nan 0.000 0.516 292 G N 1.376 110.274 108.800 0.164 0.000 2.348 292 G HA2 0.310 4.270 3.960 0.000 0.000 0.296 292 G HA3 0.310 4.270 3.960 0.000 0.000 0.296 292 G C -2.977 172.063 174.900 0.233 0.000 1.258 292 G CA -0.829 44.370 45.100 0.165 0.000 0.868 292 G HN 0.046 nan 8.290 nan 0.000 0.488 293 P HA 0.384 nan 4.420 nan 0.000 0.266 293 P C -1.169 176.232 177.300 0.169 0.000 1.215 293 P CA 0.468 63.627 63.100 0.099 0.000 0.763 293 P CB -0.061 31.679 31.700 0.068 0.000 0.806 294 Y N 0.102 120.416 120.300 0.023 0.000 2.644 294 Y HA 0.837 5.387 4.550 0.000 0.000 0.338 294 Y C -0.989 174.891 175.900 -0.034 0.000 1.119 294 Y CA -1.145 56.965 58.100 0.017 0.000 1.060 294 Y CB 0.916 39.395 38.460 0.032 0.000 1.294 294 Y HN 0.080 nan 8.280 nan 0.000 0.472 295 T N 2.943 117.557 114.554 0.099 0.000 2.881 295 T HA 0.495 4.845 4.350 0.000 0.000 0.290 295 T C -1.116 173.662 174.700 0.130 0.000 1.000 295 T CA -0.613 61.464 62.100 -0.038 0.000 0.978 295 T CB 1.109 69.857 68.868 -0.200 0.000 0.997 295 T HN 0.631 nan 8.240 nan 0.000 0.443 296 L N 3.373 124.654 121.223 0.097 0.000 2.262 296 L HA 0.571 4.911 4.340 0.000 0.000 0.288 296 L C -0.413 176.478 176.870 0.036 0.000 1.035 296 L CA -0.882 54.019 54.840 0.102 0.000 0.820 296 L CB 1.156 43.288 42.059 0.122 0.000 1.204 296 L HN 0.331 nan 8.230 nan 0.000 0.424 297 V N 3.765 123.708 119.914 0.049 0.000 2.427 297 V HA 0.218 4.338 4.120 0.000 0.000 0.286 297 V C 0.380 176.492 176.094 0.030 0.000 1.034 297 V CA -0.860 61.467 62.300 0.046 0.000 0.893 297 V CB 1.804 33.681 31.823 0.090 0.000 0.982 297 V HN 0.634 nan 8.190 nan 0.000 0.452 298 K N 3.504 123.919 120.400 0.025 0.000 2.451 298 K HA 0.423 4.743 4.320 0.000 0.000 0.280 298 K C 0.861 177.481 176.600 0.034 0.000 1.020 298 K CA 1.061 57.366 56.287 0.031 0.000 1.008 298 K CB 0.076 32.598 32.500 0.037 0.000 0.917 298 K HN 1.109 nan 8.250 nan 0.000 0.478 299 G N 2.528 111.345 108.800 0.029 0.000 2.569 299 G HA2 -0.302 3.658 3.960 0.000 0.000 0.259 299 G HA3 -0.302 3.658 3.960 0.000 0.000 0.259 299 G C -0.482 174.420 174.900 0.003 0.000 1.263 299 G CA -0.058 45.054 45.100 0.019 0.000 0.928 299 G HN 0.926 nan 8.290 nan 0.000 0.572 300 S N -1.442 114.254 115.700 -0.007 0.000 2.632 300 S HA 0.734 5.204 4.470 0.000 0.000 0.271 300 S C -0.248 174.329 174.600 -0.038 0.000 1.260 300 S CA -0.108 58.077 58.200 -0.026 0.000 1.010 300 S CB 2.204 65.386 63.200 -0.030 0.000 0.965 300 S HN 1.619 nan 8.310 nan 0.000 0.534 301 V N 2.649 122.526 119.914 -0.061 0.000 2.760 301 V HA 0.504 4.624 4.120 0.000 0.000 0.309 301 V C -2.241 173.794 176.094 -0.098 0.000 1.077 301 V CA -1.889 60.358 62.300 -0.087 0.000 0.910 301 V CB 2.115 33.875 31.823 -0.106 0.000 1.008 301 V HN 0.925 nan 8.190 nan 0.000 0.424 302 P HA 0.362 nan 4.420 nan 0.000 0.269 302 P C 0.146 177.378 177.300 -0.114 0.000 1.217 302 P CA 0.912 63.944 63.100 -0.113 0.000 0.783 302 P CB 0.627 32.251 31.700 -0.127 0.000 0.898 303 G N 1.083 109.824 108.800 -0.098 0.000 2.699 303 G HA2 -0.048 3.912 3.960 0.000 0.000 0.686 303 G HA3 -0.048 3.912 3.960 0.000 0.000 0.686 303 G C -3.179 171.688 174.900 -0.055 0.000 1.301 303 G CA -0.697 44.356 45.100 -0.078 0.000 0.816 303 G HN 0.629 nan 8.290 nan 0.000 0.595 304 P HA 0.398 nan 4.420 nan 0.000 0.283 304 P C -0.712 176.585 177.300 -0.005 0.000 1.271 304 P CA -0.626 62.469 63.100 -0.009 0.000 0.841 304 P CB 0.976 32.688 31.700 0.019 0.000 1.122 305 D N 1.230 121.628 120.400 -0.003 0.000 2.488 305 D HA -0.000 4.640 4.640 0.000 0.000 0.238 305 D C 0.880 177.258 176.300 0.130 0.000 1.138 305 D CA 0.711 54.708 54.000 -0.005 0.000 0.873 305 D CB 0.243 41.059 40.800 0.027 0.000 1.183 305 D HN 0.454 nan 8.370 nan 0.000 0.458 306 K N -0.655 119.866 120.400 0.202 0.000 3.595 306 K HA -0.188 4.132 4.320 0.000 0.000 0.264 306 K C 0.698 177.466 176.600 0.279 0.000 1.163 306 K CA 0.623 57.100 56.287 0.318 0.000 1.011 306 K CB -0.670 31.963 32.500 0.223 0.000 1.297 306 K HN 0.391 nan 8.250 nan 0.000 0.520 307 R N 1.684 122.288 120.500 0.172 0.000 2.641 307 R HA 0.270 4.610 4.340 0.000 0.000 0.269 307 R C -0.351 176.018 176.300 0.115 0.000 1.074 307 R CA -0.375 55.808 56.100 0.139 0.000 1.133 307 R CB 0.420 30.741 30.300 0.036 0.000 1.029 307 R HN 0.120 nan 8.270 nan 0.000 0.488 308 L N 5.040 126.277 121.223 0.023 0.000 2.331 308 L HA 0.264 4.604 4.340 0.000 0.000 0.278 308 L C -0.920 175.799 176.870 -0.252 0.000 1.106 308 L CA -0.057 54.626 54.840 -0.263 0.000 0.824 308 L CB 1.317 43.241 42.059 -0.225 0.000 1.142 308 L HN 0.406 nan 8.230 nan 0.000 0.443 309 V N 3.315 123.038 119.914 -0.317 0.000 2.656 309 V HA 0.700 4.820 4.120 0.000 0.000 0.307 309 V C -0.267 175.602 176.094 -0.375 0.000 1.051 309 V CA -0.920 61.178 62.300 -0.337 0.000 0.893 309 V CB 1.703 33.309 31.823 -0.360 0.000 0.999 309 V HN 0.790 nan 8.190 nan 0.000 0.426 310 R N 2.848 123.137 120.500 -0.350 0.000 2.540 310 R HA 0.680 5.020 4.340 0.000 0.000 0.287 310 R C -1.481 174.781 176.300 -0.062 0.000 0.980 310 R CA -0.361 55.664 56.100 -0.125 0.000 0.966 310 R CB 2.038 32.288 30.300 -0.083 0.000 1.106 310 R HN 0.749 nan 8.270 nan 0.000 0.480 311 F N 0.963 121.141 119.950 0.380 0.000 2.523 311 F HA 0.575 5.102 4.527 0.000 0.000 0.329 311 F C 0.660 176.678 175.800 0.363 0.000 1.061 311 F CA -0.687 57.493 58.000 0.301 0.000 0.967 311 F CB 1.475 40.504 39.000 0.047 0.000 1.218 311 F HN 0.170 nan 8.300 nan 0.000 0.480 312 R N 2.048 122.806 120.500 0.429 0.000 2.579 312 R HA 0.334 4.674 4.340 0.000 0.000 0.260 312 R C -3.480 172.998 176.300 0.297 0.000 1.103 312 R CA -1.850 54.356 56.100 0.177 0.000 0.942 312 R CB 2.306 32.203 30.300 -0.671 0.000 1.251 312 R HN 0.238 nan 8.270 nan 0.000 0.450 313 P HA 0.030 nan 4.420 nan 0.000 0.262 313 P C -0.582 176.806 177.300 0.147 0.000 1.199 313 P CA 0.282 63.534 63.100 0.253 0.000 0.763 313 P CB 0.690 32.450 31.700 0.099 0.000 0.790 314 A N 4.107 127.029 122.820 0.169 0.000 2.581 314 A HA -0.033 4.287 4.320 0.000 0.000 0.257 314 A C 1.543 179.161 177.584 0.058 0.000 1.022 314 A CA 0.402 52.503 52.037 0.106 0.000 0.812 314 A CB -0.584 18.493 19.000 0.129 0.000 0.918 314 A HN 0.584 nan 8.150 nan 0.000 0.516 315 V N 1.310 121.238 119.914 0.023 0.000 3.041 315 V HA 0.069 4.189 4.120 0.000 0.000 0.260 315 V C 0.945 177.043 176.094 0.006 0.000 1.105 315 V CA 1.474 63.781 62.300 0.011 0.000 1.125 315 V CB -1.001 30.815 31.823 -0.011 0.000 0.730 315 V HN 0.937 nan 8.190 nan 0.000 0.479 316 R N -0.142 120.359 120.500 0.002 0.000 2.684 316 R HA 0.527 4.867 4.340 0.000 0.000 0.252 316 R C -3.263 173.017 176.300 -0.033 0.000 1.628 316 R CA -1.337 54.756 56.100 -0.012 0.000 1.622 316 R CB 0.010 30.302 30.300 -0.013 0.000 1.418 316 R HN 0.283 nan 8.270 nan 0.000 0.697 317 P HA 0.264 nan 4.420 nan 0.000 0.278 317 P C -0.300 176.923 177.300 -0.128 0.000 1.238 317 P CA -0.584 62.447 63.100 -0.116 0.000 0.794 317 P CB 0.914 32.567 31.700 -0.078 0.000 0.955 318 N N 0.048 118.630 118.700 -0.196 0.000 2.432 318 N HA 0.035 4.775 4.740 0.000 0.000 0.174 318 N C -0.056 175.373 175.510 -0.135 0.000 1.037 318 N CA 0.863 53.830 53.050 -0.138 0.000 0.892 318 N CB 0.020 38.433 38.487 -0.124 0.000 1.049 318 N HN 0.451 nan 8.380 nan 0.000 0.442 319 D N 0.519 120.783 120.400 -0.226 0.000 2.326 319 D HA 0.183 4.823 4.640 0.000 0.000 0.251 319 D C 0.041 176.327 176.300 -0.024 0.000 1.023 319 D CA -0.329 53.597 54.000 -0.123 0.000 0.966 319 D CB 1.126 41.858 40.800 -0.113 0.000 1.156 319 D HN -0.142 nan 8.370 nan 0.000 0.494 320 Q N 0.461 120.293 119.800 0.054 0.000 2.259 320 Q HA 0.353 4.693 4.340 0.000 0.000 0.246 320 Q C -2.493 173.608 176.000 0.168 0.000 0.920 320 Q CA -1.407 54.448 55.803 0.086 0.000 0.895 320 Q CB 0.893 29.664 28.738 0.056 0.000 1.220 320 Q HN 0.015 nan 8.270 nan 0.000 0.439 321 P HA 0.097 nan 4.420 nan 0.000 0.264 321 P C -1.204 176.146 177.300 0.084 0.000 1.193 321 P CA 0.260 63.448 63.100 0.146 0.000 0.763 321 P CB 0.538 32.294 31.700 0.092 0.000 0.810 322 R N 2.941 123.473 120.500 0.052 0.000 2.477 322 R HA 0.311 4.651 4.340 0.000 0.000 0.285 322 R C -0.178 176.111 176.300 -0.018 0.000 1.415 322 R CA -0.484 55.630 56.100 0.024 0.000 1.446 322 R CB 0.111 30.434 30.300 0.039 0.000 1.110 322 R HN 0.463 nan 8.270 nan 0.000 0.590 323 L N 1.960 123.174 121.223 -0.014 0.000 2.516 323 L HA -0.052 4.288 4.340 0.000 0.000 0.288 323 L C 0.103 176.955 176.870 -0.030 0.000 1.246 323 L CA 0.384 55.208 54.840 -0.027 0.000 0.844 323 L CB 0.131 42.179 42.059 -0.018 0.000 1.106 323 L HN 0.652 nan 8.230 nan 0.000 0.509 324 D N 0.964 121.340 120.400 -0.039 0.000 3.061 324 D HA -0.151 4.489 4.640 0.000 0.000 0.203 324 D C -2.339 173.945 176.300 -0.027 0.000 1.245 324 D CA -0.049 53.930 54.000 -0.036 0.000 0.812 324 D CB -0.863 39.919 40.800 -0.029 0.000 0.857 324 D HN 0.311 nan 8.370 nan 0.000 0.387 325 P HA 0.036 nan 4.420 nan 0.000 0.272 325 P C -0.191 177.105 177.300 -0.007 0.000 1.223 325 P CA -0.243 62.846 63.100 -0.019 0.000 0.784 325 P CB 0.646 32.330 31.700 -0.026 0.000 0.923 326 E N 1.484 121.686 120.200 0.003 0.000 2.152 326 E HA 0.206 4.556 4.350 0.000 0.000 0.285 326 E C -1.022 175.590 176.600 0.020 0.000 1.043 326 E CA -0.497 55.910 56.400 0.011 0.000 0.839 326 E CB 0.385 30.094 29.700 0.014 0.000 1.069 326 E HN 0.096 nan 8.360 nan 0.000 0.399 327 V N 7.213 127.140 119.914 0.022 0.000 2.320 327 V HA 0.188 4.308 4.120 0.000 0.000 0.265 327 V C 1.229 177.354 176.094 0.052 0.000 1.048 327 V CA -0.311 62.008 62.300 0.032 0.000 0.865 327 V CB 0.732 32.569 31.823 0.023 0.000 1.043 327 V HN 0.736 nan 8.190 nan 0.000 0.474 328 R N 2.606 123.149 120.500 0.071 0.000 2.240 328 R HA 0.118 4.458 4.340 0.000 0.000 0.203 328 R C -0.261 176.149 176.300 0.183 0.000 1.011 328 R CA 0.665 56.821 56.100 0.095 0.000 1.007 328 R CB 0.324 30.669 30.300 0.075 0.000 0.911 328 R HN 0.637 nan 8.270 nan 0.000 0.468 329 Y N -1.240 119.054 120.300 -0.009 0.000 2.521 329 Y HA 0.224 4.774 4.550 0.000 0.000 0.326 329 Y C -1.868 174.005 175.900 -0.046 0.000 1.176 329 Y CA -1.294 56.789 58.100 -0.028 0.000 1.079 329 Y CB 1.378 39.817 38.460 -0.035 0.000 1.341 329 Y HN -0.361 nan 8.280 nan 0.000 0.456 330 V N 4.427 123.848 119.914 -0.822 0.000 2.525 330 V HA 0.404 4.524 4.120 0.000 0.000 0.299 330 V C -0.189 175.230 176.094 -1.125 0.000 1.034 330 V CA -0.865 61.006 62.300 -0.716 0.000 0.863 330 V CB 1.675 33.304 31.823 -0.323 0.000 0.999 330 V HN 0.802 nan 8.190 nan 0.000 0.423 331 S N 3.679 118.806 115.700 -0.955 0.000 2.533 331 S HA 0.223 4.693 4.470 0.000 0.000 0.282 331 S C 0.869 175.253 174.600 -0.359 0.000 1.304 331 S CA -0.193 57.592 58.200 -0.692 0.000 1.063 331 S CB 0.134 62.927 63.200 -0.678 0.000 0.881 331 S HN 0.787 nan 8.310 nan 0.000 0.493 332 N N 2.723 121.291 118.700 -0.220 0.000 2.177 332 N HA 0.057 4.797 4.740 0.000 0.000 0.218 332 N C -0.177 175.263 175.510 -0.116 0.000 1.182 332 N CA -0.126 52.824 53.050 -0.165 0.000 0.882 332 N CB 0.534 38.949 38.487 -0.120 0.000 1.052 332 N HN 0.727 nan 8.380 nan 0.000 0.519 333 E N 1.580 121.740 120.200 -0.067 0.000 2.413 333 E HA 0.009 4.359 4.350 0.000 0.000 0.263 333 E C -0.070 176.499 176.600 -0.051 0.000 1.015 333 E CA 0.058 56.444 56.400 -0.022 0.000 0.916 333 E CB 0.780 30.505 29.700 0.042 0.000 0.947 333 E HN -0.037 nan 8.360 nan 0.000 0.440 334 S N 3.072 118.745 115.700 -0.045 0.000 2.552 334 S HA -0.036 4.434 4.470 0.000 0.000 0.289 334 S C 0.578 175.162 174.600 -0.026 0.000 1.304 334 S CA -0.303 57.863 58.200 -0.055 0.000 1.063 334 S CB 0.269 63.449 63.200 -0.034 0.000 0.848 334 S HN 0.529 nan 8.310 nan 0.000 0.499 335 N N 3.060 121.742 118.700 -0.030 0.000 2.370 335 N HA 0.119 4.859 4.740 0.000 0.000 0.198 335 N C -0.570 174.953 175.510 0.022 0.000 1.156 335 N CA 0.293 53.353 53.050 0.016 0.000 0.839 335 N CB 0.244 38.762 38.487 0.052 0.000 0.989 335 N HN 0.638 nan 8.380 nan 0.000 0.468 336 Q N -0.190 119.616 119.800 0.009 0.000 2.341 336 Q HA 0.650 4.990 4.340 0.000 0.000 0.268 336 Q C 0.068 176.073 176.000 0.009 0.000 1.013 336 Q CA -0.737 55.073 55.803 0.011 0.000 0.798 336 Q CB 2.101 30.843 28.738 0.006 0.000 1.253 336 Q HN 0.196 nan 8.270 nan 0.000 0.457 337 G N 0.000 108.807 108.800 0.011 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 45.106 45.100 0.010 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925