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 1xes_1_A DATA FIRST_RESID 6 DATA SEQUENCE FEGFRKLQRA DGFASILAIG TANPPNAVDQ STYPDFYFRI TGNEHNTELK DATA SEQUENCE DKFKRICERS AIKQRYMYLT EEILKKNPDV CAFVEVPSLD ARQAMLAMEV DATA SEQUENCE PRLAKEAAEK AIQEWGQSKS GITHLIFCST TTPDLPGADF EVAKLLGLHP DATA SEQUENCE SVKRVGVFQH GCFAGGTVLR MAKDLAENNR GARVLVICSE TTAVTFRGPS DATA SEQUENCE ETHLDSLVGQ ALFGDGASAL IVGADPIPQV EKACFEIVWT AQTVVPNSEG DATA SEQUENCE AIGGKVREVG LTFQLKGAVP DLISANIENC MVEAFSQFKI SDWNKLFWVV DATA SEQUENCE HPGGRAILDR VEAKLNLDPT KLIPTRHVMS EYGNMSSACV HFILDQTRKA DATA SEQUENCE SLQNGCSTTG EGLEMGVLFG FGPGLTIETV VLKSVPI 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.880 175.800 0.134 0.000 0.967 6 F CA 0.000 58.037 58.000 0.061 0.000 1.383 6 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 7 E N 1.151 121.501 120.200 0.250 0.000 2.038 7 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 7 E C 2.330 179.018 176.600 0.146 0.000 1.000 7 E CA 1.842 58.343 56.400 0.168 0.000 0.803 7 E CB -1.549 28.217 29.700 0.110 0.000 0.750 7 E HN 0.402 nan 8.360 nan 0.000 0.448 8 G N -0.951 107.920 108.800 0.118 0.000 2.448 8 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.219 8 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.219 8 G C 1.539 176.492 174.900 0.087 0.000 1.127 8 G CA 0.925 46.070 45.100 0.075 0.000 0.766 8 G HN 0.449 nan 8.290 nan 0.000 0.552 9 F N 1.506 121.458 119.950 0.002 0.000 2.102 9 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 9 F C 2.710 178.532 175.800 0.036 0.000 1.105 9 F CA 1.776 59.776 58.000 -0.001 0.000 1.239 9 F CB -0.055 38.930 39.000 -0.024 0.000 0.991 9 F HN 0.116 nan 8.300 nan 0.000 0.474 10 R N 0.845 121.538 120.500 0.323 0.000 2.081 10 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 10 R C 2.106 178.434 176.300 0.047 0.000 1.131 10 R CA 1.843 58.063 56.100 0.201 0.000 0.960 10 R CB -0.405 30.011 30.300 0.193 0.000 0.856 10 R HN 0.244 nan 8.270 nan 0.000 0.436 11 K N -0.268 120.152 120.400 0.034 0.000 2.097 11 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 11 K C 1.876 178.445 176.600 -0.051 0.000 1.050 11 K CA 1.371 57.655 56.287 -0.005 0.000 0.938 11 K CB -0.066 32.437 32.500 0.005 0.000 0.718 11 K HN 0.215 nan 8.250 nan 0.000 0.442 12 L N 0.526 121.690 121.223 -0.098 0.000 2.270 12 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 12 L C 2.633 179.391 176.870 -0.186 0.000 1.104 12 L CA 0.653 55.409 54.840 -0.140 0.000 0.804 12 L CB -0.187 41.770 42.059 -0.169 0.000 0.937 12 L HN 0.285 nan 8.230 nan 0.000 0.450 13 Q N 1.416 121.068 119.800 -0.248 0.000 2.119 13 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 13 Q C 1.073 177.017 176.000 -0.093 0.000 0.972 13 Q CA 0.665 56.331 55.803 -0.229 0.000 0.847 13 Q CB 0.272 28.868 28.738 -0.237 0.000 0.903 13 Q HN 0.464 nan 8.270 nan 0.000 0.433 14 R N -0.323 120.140 120.500 -0.062 0.000 2.543 14 R HA 0.613 4.953 4.340 -0.000 0.000 0.268 14 R C -0.665 175.608 176.300 -0.045 0.000 1.067 14 R CA -0.088 55.989 56.100 -0.039 0.000 1.142 14 R CB 0.788 31.073 30.300 -0.026 0.000 1.110 14 R HN 0.025 nan 8.270 nan 0.000 0.549 15 A N 0.921 123.716 122.820 -0.042 0.000 2.271 15 A HA 0.201 4.521 4.320 -0.000 0.000 0.288 15 A C -0.113 177.439 177.584 -0.052 0.000 1.094 15 A CA -0.672 51.340 52.037 -0.041 0.000 0.828 15 A CB 0.560 19.538 19.000 -0.036 0.000 1.091 15 A HN 0.911 nan 8.150 nan 0.000 0.493 16 D N 0.310 120.680 120.400 -0.050 0.000 2.202 16 D HA 0.134 4.774 4.640 -0.000 0.000 0.214 16 D C 1.312 177.552 176.300 -0.101 0.000 0.967 16 D CA 1.626 55.587 54.000 -0.064 0.000 0.871 16 D CB -0.409 40.365 40.800 -0.044 0.000 1.020 16 D HN 0.620 nan 8.370 nan 0.000 0.474 17 G N -0.534 108.219 108.800 -0.079 0.000 2.606 17 G HA2 0.402 4.361 3.960 -0.000 0.000 0.262 17 G HA3 0.402 4.361 3.960 -0.000 0.000 0.262 17 G C -0.639 174.187 174.900 -0.123 0.000 1.394 17 G CA -0.583 44.450 45.100 -0.111 0.000 1.044 17 G HN -0.088 nan 8.290 nan 0.000 0.553 18 F N 0.747 120.702 119.950 0.009 0.000 2.459 18 F HA 0.465 4.992 4.527 -0.000 0.000 0.346 18 F C 1.229 177.026 175.800 -0.004 0.000 1.128 18 F CA -0.087 57.917 58.000 0.008 0.000 1.268 18 F CB 0.965 39.976 39.000 0.018 0.000 1.161 18 F HN 0.440 nan 8.300 nan 0.000 0.583 19 A N 2.560 125.509 122.820 0.215 0.000 2.488 19 A HA 0.476 4.796 4.320 -0.000 0.000 0.249 19 A C -0.164 177.473 177.584 0.089 0.000 1.083 19 A CA -0.123 51.968 52.037 0.090 0.000 0.768 19 A CB -0.190 18.834 19.000 0.040 0.000 1.017 19 A HN 0.660 nan 8.150 nan 0.000 0.496 20 S N 1.453 117.182 115.700 0.048 0.000 2.542 20 S HA 0.553 5.023 4.470 -0.000 0.000 0.293 20 S C -0.303 174.301 174.600 0.006 0.000 1.089 20 S CA -0.440 57.786 58.200 0.043 0.000 0.961 20 S CB 1.306 64.535 63.200 0.048 0.000 1.062 20 S HN 0.574 nan 8.310 nan 0.000 0.483 21 I N 2.926 123.515 120.570 0.031 0.000 2.379 21 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 21 I C 0.461 176.573 176.117 -0.008 0.000 1.063 21 I CA -0.047 61.256 61.300 0.004 0.000 1.351 21 I CB 0.465 38.518 38.000 0.088 0.000 1.410 21 I HN 0.579 nan 8.210 nan 0.000 0.505 22 L N 6.550 127.741 121.223 -0.053 0.000 2.616 22 L HA 0.487 4.827 4.340 -0.000 0.000 0.229 22 L C 0.603 177.479 176.870 0.011 0.000 1.110 22 L CA 0.022 54.857 54.840 -0.008 0.000 0.884 22 L CB -0.027 42.038 42.059 0.010 0.000 1.115 22 L HN 0.732 nan 8.230 nan 0.000 0.481 23 A N 0.603 123.397 122.820 -0.044 0.000 2.590 23 A HA 0.709 5.028 4.320 -0.000 0.000 0.296 23 A C -1.478 176.068 177.584 -0.063 0.000 1.050 23 A CA -0.382 51.642 52.037 -0.022 0.000 0.697 23 A CB 1.130 20.141 19.000 0.018 0.000 1.277 23 A HN 0.031 nan 8.150 nan 0.000 0.411 24 I N 1.261 121.800 120.570 -0.052 0.000 2.512 24 I HA 0.604 4.774 4.170 -0.000 0.000 0.287 24 I C 0.372 176.426 176.117 -0.105 0.000 1.069 24 I CA -0.517 60.729 61.300 -0.089 0.000 1.056 24 I CB 2.410 40.373 38.000 -0.063 0.000 1.229 24 I HN 0.884 nan 8.210 nan 0.000 0.429 25 G N 3.033 111.751 108.800 -0.136 0.000 2.482 25 G HA2 0.799 4.759 3.960 -0.000 0.000 0.317 25 G HA3 0.799 4.759 3.960 -0.000 0.000 0.317 25 G C -0.815 173.940 174.900 -0.242 0.000 1.241 25 G CA -0.494 44.518 45.100 -0.146 0.000 0.967 25 G HN 0.561 nan 8.290 nan 0.000 0.482 26 T N -2.183 112.192 114.554 -0.299 0.000 2.896 26 T HA 0.872 5.222 4.350 -0.000 0.000 0.297 26 T C -0.486 174.088 174.700 -0.211 0.000 1.108 26 T CA -0.390 61.433 62.100 -0.462 0.000 1.004 26 T CB 2.083 70.258 68.868 -1.156 0.000 1.159 26 T HN 1.881 nan 8.240 nan 0.000 0.499 27 A N 1.610 124.388 122.820 -0.070 0.000 2.594 27 A HA 0.877 5.197 4.320 -0.000 0.000 0.295 27 A C -1.447 176.192 177.584 0.090 0.000 1.071 27 A CA -1.089 50.955 52.037 0.012 0.000 0.685 27 A CB 1.419 20.426 19.000 0.010 0.000 1.285 27 A HN 0.946 nan 8.150 nan 0.000 0.405 28 N N 0.078 118.783 118.700 0.008 0.000 2.494 28 N HA 0.670 5.410 4.740 -0.000 0.000 0.270 28 N C -3.206 172.310 175.510 0.010 0.000 1.285 28 N CA -1.208 51.836 53.050 -0.009 0.000 0.812 28 N CB 1.893 40.234 38.487 -0.244 0.000 1.557 28 N HN 0.371 nan 8.380 nan 0.000 0.487 29 P HA 0.128 nan 4.420 nan 0.000 0.268 29 P C -2.284 175.124 177.300 0.180 0.000 1.205 29 P CA -0.777 62.425 63.100 0.172 0.000 0.771 29 P CB 0.137 31.985 31.700 0.246 0.000 0.858 30 P HA 0.090 nan 4.420 nan 0.000 0.225 30 P C -0.696 176.707 177.300 0.171 0.000 1.768 30 P CA 0.371 63.561 63.100 0.150 0.000 0.943 30 P CB -0.475 31.283 31.700 0.097 0.000 1.936 31 N N 0.682 119.530 118.700 0.246 0.000 2.701 31 N HA 0.371 5.111 4.740 -0.000 0.000 0.258 31 N C -1.262 174.305 175.510 0.095 0.000 1.262 31 N CA -0.443 52.689 53.050 0.135 0.000 0.780 31 N CB 0.963 39.494 38.487 0.073 0.000 1.380 31 N HN 0.002 nan 8.380 nan 0.000 0.548 32 A N 1.983 124.799 122.820 -0.006 0.000 2.409 32 A HA 0.546 4.866 4.320 -0.000 0.000 0.262 32 A C -0.359 177.084 177.584 -0.235 0.000 1.113 32 A CA -0.283 51.563 52.037 -0.317 0.000 0.790 32 A CB 0.460 19.279 19.000 -0.302 0.000 1.046 32 A HN 0.401 nan 8.150 nan 0.000 0.496 33 V N 2.810 122.555 119.914 -0.283 0.000 2.378 33 V HA 0.481 4.601 4.120 -0.000 0.000 0.288 33 V C 0.494 176.476 176.094 -0.187 0.000 1.016 33 V CA -0.050 62.134 62.300 -0.194 0.000 0.840 33 V CB 0.996 32.718 31.823 -0.168 0.000 0.994 33 V HN 1.039 nan 8.190 nan 0.000 0.431 34 D N 2.568 122.900 120.400 -0.114 0.000 2.390 34 D HA 0.264 4.904 4.640 -0.000 0.000 0.249 34 D C 0.859 177.148 176.300 -0.019 0.000 1.144 34 D CA -0.234 53.717 54.000 -0.081 0.000 0.880 34 D CB 1.059 41.832 40.800 -0.046 0.000 1.182 34 D HN 0.719 nan 8.370 nan 0.000 0.451 35 Q N 0.761 120.529 119.800 -0.053 0.000 2.167 35 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 35 Q C 2.451 178.478 176.000 0.045 0.000 0.970 35 Q CA 2.230 58.022 55.803 -0.019 0.000 0.855 35 Q CB -0.126 28.563 28.738 -0.081 0.000 0.911 35 Q HN 0.714 nan 8.270 nan 0.000 0.438 36 S N -1.398 114.314 115.700 0.019 0.000 2.419 36 S HA -0.147 4.323 4.470 -0.000 0.000 0.235 36 S C 1.690 176.333 174.600 0.072 0.000 1.019 36 S CA 1.474 59.691 58.200 0.028 0.000 0.982 36 S CB -0.650 62.555 63.200 0.008 0.000 0.789 36 S HN 0.525 nan 8.310 nan 0.000 0.490 37 T N -3.672 110.950 114.554 0.113 0.000 3.084 37 T HA 0.296 4.646 4.350 -0.000 0.000 0.270 37 T C 1.057 175.920 174.700 0.272 0.000 1.008 37 T CA -0.394 61.798 62.100 0.152 0.000 0.900 37 T CB -0.452 68.482 68.868 0.110 0.000 1.084 37 T HN 0.290 nan 8.240 nan 0.000 0.538 38 Y N 3.223 123.630 120.300 0.178 0.000 2.200 38 Y HA 0.151 4.700 4.550 -0.000 0.000 0.290 38 Y C -1.043 175.174 175.900 0.529 0.000 1.137 38 Y CA 0.716 59.019 58.100 0.338 0.000 1.163 38 Y CB -1.043 37.577 38.460 0.266 0.000 0.988 38 Y HN 0.204 nan 8.280 nan 0.000 0.518 39 P HA -0.166 nan 4.420 nan 0.000 0.215 39 P C 1.209 178.744 177.300 0.392 0.000 1.157 39 P CA 2.365 65.800 63.100 0.558 0.000 0.874 39 P CB 0.047 31.933 31.700 0.310 0.000 0.790 40 D N -1.857 118.690 120.400 0.246 0.000 2.117 40 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 40 D C 1.700 178.113 176.300 0.189 0.000 0.987 40 D CA 0.927 55.036 54.000 0.182 0.000 0.829 40 D CB -0.957 39.928 40.800 0.142 0.000 0.961 40 D HN 0.114 nan 8.370 nan 0.000 0.460 41 F N 0.478 120.473 119.950 0.074 0.000 2.102 41 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 41 F C 2.291 178.082 175.800 -0.016 0.000 1.105 41 F CA 1.106 59.124 58.000 0.030 0.000 1.239 41 F CB -0.645 38.385 39.000 0.051 0.000 0.991 41 F HN -0.058 nan 8.300 nan 0.000 0.474 42 Y N -0.052 120.034 120.300 -0.357 0.000 2.128 42 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 42 Y C 2.002 177.658 175.900 -0.407 0.000 1.154 42 Y CA 1.939 59.732 58.100 -0.513 0.000 1.149 42 Y CB -1.098 36.971 38.460 -0.653 0.000 0.976 42 Y HN 0.099 nan 8.280 nan 0.000 0.505 43 F N 0.043 119.750 119.950 -0.405 0.000 2.325 43 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 43 F C 2.663 178.252 175.800 -0.352 0.000 1.090 43 F CA 1.524 59.268 58.000 -0.427 0.000 1.392 43 F CB -0.481 38.392 39.000 -0.212 0.000 1.053 43 F HN -0.012 nan 8.300 nan 0.000 0.521 44 R N 0.279 120.681 120.500 -0.162 0.000 2.057 44 R HA -0.117 4.222 4.340 -0.000 0.000 0.229 44 R C 2.210 178.337 176.300 -0.288 0.000 1.136 44 R CA 1.413 57.403 56.100 -0.183 0.000 0.952 44 R CB -0.680 29.547 30.300 -0.120 0.000 0.848 44 R HN 0.214 nan 8.270 nan 0.000 0.430 45 I N 1.458 121.755 120.570 -0.455 0.000 2.454 45 I HA -0.195 3.975 4.170 -0.000 0.000 0.254 45 I C 1.712 177.650 176.117 -0.300 0.000 1.156 45 I CA 1.891 62.942 61.300 -0.415 0.000 1.433 45 I CB -0.136 37.479 38.000 -0.642 0.000 1.082 45 I HN 0.439 nan 8.210 nan 0.000 0.432 46 T N -2.429 111.886 114.554 -0.397 0.000 3.107 46 T HA 0.313 4.663 4.350 -0.000 0.000 0.249 46 T C 1.415 175.929 174.700 -0.311 0.000 1.096 46 T CA 0.223 62.100 62.100 -0.371 0.000 1.012 46 T CB -0.422 68.055 68.868 -0.651 0.000 0.977 46 T HN 0.596 nan 8.240 nan 0.000 0.527 47 G N 2.095 110.729 108.800 -0.277 0.000 2.225 47 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.264 47 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.264 47 G C 0.198 174.968 174.900 -0.217 0.000 1.060 47 G CA 0.017 44.986 45.100 -0.218 0.000 0.833 47 G HN 0.567 nan 8.290 nan 0.000 0.498 48 N N -0.502 118.064 118.700 -0.223 0.000 2.365 48 N HA 0.310 5.050 4.740 -0.000 0.000 0.257 48 N C 1.551 177.105 175.510 0.073 0.000 1.287 48 N CA 0.737 53.720 53.050 -0.111 0.000 0.882 48 N CB 0.531 38.885 38.487 -0.221 0.000 1.250 48 N HN 0.717 nan 8.380 nan 0.000 0.507 49 E N 0.373 120.550 120.200 -0.039 0.000 2.209 49 E HA -0.181 4.168 4.350 -0.000 0.000 0.196 49 E C 1.255 177.917 176.600 0.104 0.000 0.993 49 E CA 1.182 57.593 56.400 0.018 0.000 0.819 49 E CB -1.039 28.620 29.700 -0.069 0.000 0.745 49 E HN 0.640 nan 8.360 nan 0.000 0.477 50 H N -1.011 118.072 119.070 0.022 0.000 2.548 50 H HA 0.093 4.649 4.556 -0.000 0.000 0.268 50 H C 0.979 176.310 175.328 0.005 0.000 0.975 50 H CA 0.059 56.110 56.048 0.004 0.000 1.195 50 H CB 0.470 30.230 29.762 -0.003 0.000 1.397 50 H HN 0.184 nan 8.280 nan 0.000 0.572 51 N N 1.545 120.334 118.700 0.149 0.000 3.178 51 N HA -0.037 4.703 4.740 -0.000 0.000 0.300 51 N C 0.496 176.014 175.510 0.014 0.000 1.242 51 N CA 0.050 53.159 53.050 0.098 0.000 1.192 51 N CB 0.236 38.814 38.487 0.152 0.000 1.463 51 N HN 0.242 nan 8.380 nan 0.000 0.539 52 T N 0.496 115.043 114.554 -0.013 0.000 2.699 52 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 52 T C 1.409 176.055 174.700 -0.091 0.000 1.036 52 T CA 1.310 63.367 62.100 -0.071 0.000 1.147 52 T CB 0.123 68.966 68.868 -0.041 0.000 0.862 52 T HN 0.541 nan 8.240 nan 0.000 0.446 53 E N 0.480 120.653 120.200 -0.045 0.000 2.072 53 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 53 E C 2.174 178.756 176.600 -0.030 0.000 0.985 53 E CA 0.717 57.097 56.400 -0.034 0.000 0.801 53 E CB -0.257 29.436 29.700 -0.013 0.000 0.750 53 E HN 0.230 nan 8.360 nan 0.000 0.452 54 L N 1.742 122.963 121.223 -0.003 0.000 2.093 54 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 54 L C 2.188 179.025 176.870 -0.055 0.000 1.085 54 L CA 1.763 56.651 54.840 0.079 0.000 0.755 54 L CB -0.257 41.935 42.059 0.222 0.000 0.904 54 L HN -0.098 nan 8.230 nan 0.000 0.435 55 K N -0.882 119.205 120.400 -0.522 0.000 2.097 55 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 55 K C 1.573 177.959 176.600 -0.356 0.000 1.050 55 K CA 1.492 57.091 56.287 -1.146 0.000 0.938 55 K CB -0.027 31.769 32.500 -1.173 0.000 0.718 55 K HN 0.348 nan 8.250 nan 0.000 0.442 56 D N 0.459 120.747 120.400 -0.188 0.000 2.178 56 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 56 D C 2.123 178.414 176.300 -0.016 0.000 0.974 56 D CA 1.465 55.416 54.000 -0.081 0.000 0.841 56 D CB -0.019 40.745 40.800 -0.061 0.000 0.953 56 D HN 0.325 nan 8.370 nan 0.000 0.478 57 K N 0.727 121.141 120.400 0.023 0.000 2.057 57 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 57 K C 1.926 178.611 176.600 0.141 0.000 1.050 57 K CA 0.922 57.253 56.287 0.074 0.000 0.935 57 K CB -1.306 31.251 32.500 0.096 0.000 0.715 57 K HN 0.150 nan 8.250 nan 0.000 0.439 58 F N 1.427 121.402 119.950 0.042 0.000 2.186 58 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 58 F C 2.357 178.198 175.800 0.068 0.000 1.090 58 F CA 1.768 59.838 58.000 0.117 0.000 1.307 58 F CB -0.053 39.143 39.000 0.327 0.000 1.019 58 F HN 0.217 nan 8.300 nan 0.000 0.489 59 K N 0.211 120.614 120.400 0.004 0.000 2.063 59 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 59 K C 2.536 179.069 176.600 -0.112 0.000 1.048 59 K CA 1.802 58.038 56.287 -0.085 0.000 0.928 59 K CB -0.160 32.317 32.500 -0.039 0.000 0.713 59 K HN 0.250 nan 8.250 nan 0.000 0.442 60 R N 1.059 121.518 120.500 -0.067 0.000 2.081 60 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 60 R C 2.128 178.377 176.300 -0.085 0.000 1.131 60 R CA 1.813 57.878 56.100 -0.058 0.000 0.960 60 R CB -1.393 28.891 30.300 -0.026 0.000 0.856 60 R HN 0.296 nan 8.270 nan 0.000 0.436 61 I N 0.186 120.691 120.570 -0.107 0.000 2.179 61 I HA -0.330 3.840 4.170 -0.000 0.000 0.242 61 I C 2.643 178.642 176.117 -0.196 0.000 1.088 61 I CA 1.487 62.712 61.300 -0.125 0.000 1.357 61 I CB -0.422 37.520 38.000 -0.097 0.000 1.051 61 I HN 0.374 nan 8.210 nan 0.000 0.409 62 C N 0.618 119.716 119.300 -0.337 0.000 2.429 62 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 62 C C 2.669 177.563 174.990 -0.160 0.000 1.262 62 C CA 0.832 59.672 59.018 -0.298 0.000 1.733 62 C CB -1.074 26.440 27.740 -0.376 0.000 2.010 62 C HN 0.487 nan 8.230 nan 0.000 0.483 63 E N 0.239 120.362 120.200 -0.128 0.000 2.153 63 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 63 E C 2.431 178.993 176.600 -0.064 0.000 0.988 63 E CA 1.530 57.882 56.400 -0.079 0.000 0.811 63 E CB -0.085 29.578 29.700 -0.061 0.000 0.746 63 E HN 0.682 nan 8.360 nan 0.000 0.466 64 R N 0.602 121.061 120.500 -0.067 0.000 2.393 64 R HA 0.123 4.463 4.340 -0.000 0.000 0.244 64 R C 1.794 178.065 176.300 -0.049 0.000 0.920 64 R CA 0.797 56.868 56.100 -0.048 0.000 1.076 64 R CB -0.724 29.553 30.300 -0.039 0.000 1.119 64 R HN 0.237 nan 8.270 nan 0.000 0.524 65 S N -1.276 114.384 115.700 -0.066 0.000 2.453 65 S HA 0.299 4.769 4.470 -0.000 0.000 0.231 65 S C 1.728 176.300 174.600 -0.046 0.000 1.005 65 S CA 0.964 59.127 58.200 -0.061 0.000 0.949 65 S CB -0.003 63.144 63.200 -0.089 0.000 0.774 65 S HN 1.901 nan 8.310 nan 0.000 0.510 66 A N 0.225 123.017 122.820 -0.046 0.000 2.905 66 A HA -0.136 4.184 4.320 -0.000 0.000 0.260 66 A C 0.161 177.718 177.584 -0.045 0.000 1.398 66 A CA 1.049 53.064 52.037 -0.036 0.000 0.840 66 A CB -2.592 16.395 19.000 -0.021 0.000 1.059 66 A HN 0.664 nan 8.150 nan 0.000 0.647 67 I N -1.486 119.047 120.570 -0.063 0.000 2.389 67 I HA 0.512 4.682 4.170 -0.000 0.000 0.288 67 I C 1.201 177.260 176.117 -0.096 0.000 0.999 67 I CA 0.004 61.256 61.300 -0.080 0.000 1.129 67 I CB 1.600 39.549 38.000 -0.086 0.000 1.288 67 I HN 0.309 nan 8.210 nan 0.000 0.444 68 K N 5.173 125.508 120.400 -0.109 0.000 2.211 68 K HA 0.136 4.455 4.320 -0.000 0.000 0.201 68 K C 0.576 177.087 176.600 -0.147 0.000 1.052 68 K CA 0.994 57.214 56.287 -0.112 0.000 0.973 68 K CB 0.065 32.501 32.500 -0.107 0.000 0.766 68 K HN 0.806 nan 8.250 nan 0.000 0.466 69 Q N -2.500 117.182 119.800 -0.196 0.000 2.633 69 Q HA 0.651 4.991 4.340 -0.000 0.000 0.289 69 Q C -1.373 174.449 176.000 -0.295 0.000 0.940 69 Q CA -1.148 54.497 55.803 -0.264 0.000 0.785 69 Q CB 1.627 30.164 28.738 -0.334 0.000 1.467 69 Q HN 0.180 nan 8.270 nan 0.000 0.401 70 R N 0.118 120.414 120.500 -0.341 0.000 2.740 70 R HA 0.501 4.841 4.340 -0.000 0.000 0.273 70 R C -1.604 174.496 176.300 -0.334 0.000 0.998 70 R CA -0.821 55.133 56.100 -0.242 0.000 0.900 70 R CB 1.891 32.104 30.300 -0.144 0.000 1.223 70 R HN 0.572 nan 8.270 nan 0.000 0.466 71 Y N 1.518 121.833 120.300 0.025 0.000 2.330 71 Y HA 0.474 5.024 4.550 -0.000 0.000 0.336 71 Y C 0.266 176.207 175.900 0.068 0.000 1.036 71 Y CA -0.333 57.800 58.100 0.054 0.000 1.125 71 Y CB 1.535 40.063 38.460 0.113 0.000 1.194 71 Y HN 0.205 nan 8.280 nan 0.000 0.469 72 M N 3.029 122.737 119.600 0.181 0.000 2.263 72 M HA 0.162 4.642 4.480 -0.000 0.000 0.295 72 M C -0.069 176.333 176.300 0.171 0.000 1.028 72 M CA -0.828 54.572 55.300 0.165 0.000 0.921 72 M CB 1.748 34.413 32.600 0.108 0.000 1.601 72 M HN 0.841 nan 8.290 nan 0.000 0.440 73 Y N 3.788 124.144 120.300 0.092 0.000 2.200 73 Y HA 0.099 4.649 4.550 -0.000 0.000 0.290 73 Y C 0.143 176.070 175.900 0.044 0.000 1.137 73 Y CA 1.318 59.460 58.100 0.071 0.000 1.163 73 Y CB 0.194 38.694 38.460 0.067 0.000 0.988 73 Y HN 0.527 nan 8.280 nan 0.000 0.518 74 L N 2.936 124.065 121.223 -0.158 0.000 2.477 74 L HA 0.160 4.500 4.340 -0.000 0.000 0.272 74 L C 0.539 177.303 176.870 -0.177 0.000 1.157 74 L CA 0.211 54.874 54.840 -0.294 0.000 0.889 74 L CB 0.213 42.129 42.059 -0.238 0.000 1.158 74 L HN 0.273 nan 8.230 nan 0.000 0.473 75 T N -1.988 112.448 114.554 -0.196 0.000 2.940 75 T HA 0.219 4.569 4.350 -0.000 0.000 0.288 75 T C 0.752 175.468 174.700 0.025 0.000 1.045 75 T CA -0.847 61.214 62.100 -0.065 0.000 1.018 75 T CB 1.913 70.728 68.868 -0.089 0.000 1.151 75 T HN 0.619 nan 8.240 nan 0.000 0.529 76 E N 0.332 120.619 120.200 0.145 0.000 2.085 76 E HA -0.181 4.168 4.350 -0.000 0.000 0.194 76 E C 2.432 179.068 176.600 0.059 0.000 0.994 76 E CA 1.781 58.305 56.400 0.208 0.000 0.801 76 E CB -0.411 29.461 29.700 0.287 0.000 0.743 76 E HN 0.861 nan 8.360 nan 0.000 0.453 77 E N 0.840 121.053 120.200 0.021 0.000 2.077 77 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 77 E C 1.846 178.426 176.600 -0.033 0.000 0.989 77 E CA 1.511 57.907 56.400 -0.006 0.000 0.800 77 E CB -0.785 28.907 29.700 -0.012 0.000 0.746 77 E HN 0.402 nan 8.360 nan 0.000 0.452 78 I N -0.003 120.523 120.570 -0.074 0.000 2.252 78 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 78 I C 2.727 178.796 176.117 -0.080 0.000 1.102 78 I CA 0.960 62.200 61.300 -0.101 0.000 1.385 78 I CB -0.120 37.749 38.000 -0.219 0.000 1.064 78 I HN 0.217 nan 8.210 nan 0.000 0.414 79 L N 0.411 121.580 121.223 -0.090 0.000 2.093 79 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 79 L C 2.466 179.309 176.870 -0.044 0.000 1.085 79 L CA 1.334 56.121 54.840 -0.087 0.000 0.755 79 L CB -0.480 41.506 42.059 -0.121 0.000 0.904 79 L HN 0.162 nan 8.230 nan 0.000 0.435 80 K N 0.446 120.828 120.400 -0.031 0.000 2.211 80 K HA -0.153 4.167 4.320 -0.000 0.000 0.203 80 K C 2.289 178.879 176.600 -0.017 0.000 1.050 80 K CA 1.520 57.794 56.287 -0.022 0.000 0.945 80 K CB -0.103 32.390 32.500 -0.011 0.000 0.732 80 K HN 0.269 nan 8.250 nan 0.000 0.451 81 K N 0.934 121.324 120.400 -0.016 0.000 2.426 81 K HA 0.063 4.383 4.320 -0.000 0.000 0.193 81 K C 0.503 177.101 176.600 -0.003 0.000 1.028 81 K CA 0.534 56.816 56.287 -0.008 0.000 1.047 81 K CB -0.097 32.400 32.500 -0.005 0.000 0.821 81 K HN 0.149 nan 8.250 nan 0.000 0.513 82 N N 0.503 119.199 118.700 -0.006 0.000 2.765 82 N HA 0.153 4.892 4.740 -0.000 0.000 0.277 82 N C -2.553 172.963 175.510 0.011 0.000 1.750 82 N CA -1.153 51.901 53.050 0.007 0.000 0.827 82 N CB 1.872 40.367 38.487 0.014 0.000 1.200 82 N HN -0.010 nan 8.380 nan 0.000 0.494 83 P HA -0.110 nan 4.420 nan 0.000 0.217 83 P C 0.785 178.094 177.300 0.015 0.000 1.148 83 P CA 1.193 64.294 63.100 0.001 0.000 0.828 83 P CB 0.441 32.135 31.700 -0.010 0.000 0.783 84 D N -1.151 119.260 120.400 0.018 0.000 2.182 84 D HA -0.099 4.540 4.640 -0.000 0.000 0.201 84 D C 1.777 178.104 176.300 0.046 0.000 0.986 84 D CA 0.886 54.899 54.000 0.021 0.000 0.847 84 D CB -0.677 40.132 40.800 0.016 0.000 0.942 84 D HN 0.042 nan 8.370 nan 0.000 0.467 85 V N 0.053 120.014 119.914 0.078 0.000 3.041 85 V HA -0.144 3.976 4.120 -0.000 0.000 0.260 85 V C 2.130 178.374 176.094 0.250 0.000 1.105 85 V CA 0.811 63.205 62.300 0.155 0.000 1.125 85 V CB -0.143 31.773 31.823 0.154 0.000 0.730 85 V HN 0.296 nan 8.190 nan 0.000 0.479 86 C N 0.022 119.422 119.300 0.168 0.000 2.594 86 C HA 0.504 4.964 4.460 -0.000 0.000 0.265 86 C C 1.671 176.674 174.990 0.021 0.000 1.351 86 C CA -0.455 58.657 59.018 0.157 0.000 1.744 86 C CB -1.215 26.561 27.740 0.061 0.000 1.890 86 C HN 0.539 nan 8.230 nan 0.000 0.551 87 A N -0.248 122.586 122.820 0.022 0.000 2.280 87 A HA 0.525 4.845 4.320 -0.000 0.000 0.268 87 A C 0.512 178.116 177.584 0.032 0.000 1.111 87 A CA -0.228 51.812 52.037 0.004 0.000 0.814 87 A CB 0.108 19.107 19.000 -0.001 0.000 1.093 87 A HN 0.413 nan 8.150 nan 0.000 0.498 88 F N 0.103 119.984 119.950 -0.115 0.000 2.140 88 F HA 0.199 4.726 4.527 -0.000 0.000 0.278 88 F C 1.499 177.231 175.800 -0.113 0.000 1.121 88 F CA 1.901 59.818 58.000 -0.138 0.000 1.139 88 F CB 0.285 39.191 39.000 -0.156 0.000 1.062 88 F HN 0.400 nan 8.300 nan 0.000 0.501 89 V N -1.857 117.908 119.914 -0.247 0.000 3.415 89 V HA 0.200 4.320 4.120 -0.000 0.000 0.315 89 V C 0.943 176.980 176.094 -0.096 0.000 1.516 89 V CA 0.263 62.385 62.300 -0.296 0.000 1.122 89 V CB -0.133 31.413 31.823 -0.462 0.000 0.988 89 V HN 0.527 nan 8.190 nan 0.000 0.474 90 E N 2.314 122.503 120.200 -0.019 0.000 2.338 90 E HA -0.014 4.336 4.350 -0.000 0.000 0.197 90 E C 0.712 177.301 176.600 -0.017 0.000 1.007 90 E CA 1.719 58.117 56.400 -0.002 0.000 0.849 90 E CB 0.339 30.048 29.700 0.016 0.000 0.774 90 E HN 0.961 nan 8.360 nan 0.000 0.506 91 V N -2.227 117.669 119.914 -0.030 0.000 3.049 91 V HA 0.556 4.676 4.120 -0.000 0.000 0.309 91 V C -2.907 173.166 176.094 -0.035 0.000 1.148 91 V CA -2.547 59.738 62.300 -0.025 0.000 0.990 91 V CB 1.914 33.728 31.823 -0.015 0.000 1.039 91 V HN -0.152 nan 8.190 nan 0.000 0.430 92 P HA 0.363 nan 4.420 nan 0.000 0.274 92 P C 0.086 177.377 177.300 -0.015 0.000 1.237 92 P CA 0.217 63.301 63.100 -0.026 0.000 0.793 92 P CB 1.662 33.350 31.700 -0.019 0.000 0.977 93 S N -0.745 114.948 115.700 -0.010 0.000 2.874 93 S HA 0.003 4.473 4.470 -0.000 0.000 0.257 93 S C 1.169 175.779 174.600 0.018 0.000 0.975 93 S CA -0.327 57.879 58.200 0.010 0.000 1.326 93 S CB -0.804 62.409 63.200 0.021 0.000 1.215 93 S HN 0.234 nan 8.310 nan 0.000 0.679 94 L N 3.142 124.369 121.223 0.007 0.000 1.989 94 L HA 0.007 4.347 4.340 -0.000 0.000 0.211 94 L C 1.675 178.553 176.870 0.013 0.000 1.071 94 L CA 2.415 57.262 54.840 0.011 0.000 0.749 94 L CB -0.821 41.238 42.059 0.000 0.000 0.890 94 L HN 0.170 nan 8.230 nan 0.000 0.431 95 D N 0.012 120.417 120.400 0.008 0.000 2.133 95 D HA -0.204 4.436 4.640 -0.000 0.000 0.195 95 D C 2.192 178.502 176.300 0.016 0.000 0.997 95 D CA 1.640 55.644 54.000 0.007 0.000 0.840 95 D CB -0.360 40.442 40.800 0.003 0.000 0.947 95 D HN 0.539 nan 8.370 nan 0.000 0.452 96 A N 0.757 123.592 122.820 0.025 0.000 1.898 96 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 96 A C 2.183 179.798 177.584 0.052 0.000 1.181 96 A CA 1.259 53.318 52.037 0.037 0.000 0.620 96 A CB -0.374 18.650 19.000 0.040 0.000 0.819 96 A HN 0.127 nan 8.150 nan 0.000 0.442 97 R N -0.749 119.783 120.500 0.054 0.000 2.092 97 R HA -0.091 4.249 4.340 -0.000 0.000 0.231 97 R C 2.352 178.677 176.300 0.041 0.000 1.119 97 R CA 1.279 57.419 56.100 0.066 0.000 0.970 97 R CB -0.254 30.089 30.300 0.073 0.000 0.864 97 R HN 0.510 nan 8.270 nan 0.000 0.440 98 Q N 0.359 120.171 119.800 0.021 0.000 2.124 98 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 98 Q C 2.181 178.179 176.000 -0.003 0.000 0.977 98 Q CA 1.729 57.532 55.803 -0.000 0.000 0.850 98 Q CB -0.300 28.432 28.738 -0.010 0.000 0.901 98 Q HN 0.357 nan 8.270 nan 0.000 0.429 99 A N 0.748 123.574 122.820 0.011 0.000 1.902 99 A HA -0.157 4.162 4.320 -0.000 0.000 0.217 99 A C 2.198 179.791 177.584 0.014 0.000 1.181 99 A CA 1.511 53.556 52.037 0.013 0.000 0.623 99 A CB -0.479 18.536 19.000 0.026 0.000 0.818 99 A HN 0.306 nan 8.150 nan 0.000 0.443 100 M N -0.633 118.987 119.600 0.034 0.000 2.132 100 M HA -0.073 4.407 4.480 -0.000 0.000 0.263 100 M C 2.091 178.326 176.300 -0.107 0.000 1.065 100 M CA 1.327 56.637 55.300 0.017 0.000 1.122 100 M CB -0.512 32.170 32.600 0.135 0.000 1.365 100 M HN 0.345 nan 8.290 nan 0.000 0.411 101 L N -0.120 121.068 121.223 -0.058 0.000 2.083 101 L HA -0.137 4.202 4.340 -0.000 0.000 0.209 101 L C 2.845 179.677 176.870 -0.065 0.000 1.083 101 L CA 1.014 55.813 54.840 -0.067 0.000 0.752 101 L CB -0.957 41.087 42.059 -0.025 0.000 0.899 101 L HN 0.303 nan 8.230 nan 0.000 0.433 102 A N -0.513 122.276 122.820 -0.050 0.000 2.024 102 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 102 A C 2.303 179.858 177.584 -0.047 0.000 1.164 102 A CA 1.926 53.936 52.037 -0.045 0.000 0.643 102 A CB -0.372 18.608 19.000 -0.033 0.000 0.806 102 A HN 0.395 nan 8.150 nan 0.000 0.451 103 M N -1.296 118.266 119.600 -0.064 0.000 2.398 103 M HA 0.055 4.535 4.480 -0.000 0.000 0.261 103 M C 1.887 178.123 176.300 -0.106 0.000 1.125 103 M CA 2.030 57.292 55.300 -0.065 0.000 1.183 103 M CB -0.376 32.200 32.600 -0.041 0.000 1.322 103 M HN 0.368 nan 8.290 nan 0.000 0.467 104 E N 0.178 120.242 120.200 -0.228 0.000 2.072 104 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 104 E C 1.881 178.412 176.600 -0.116 0.000 0.985 104 E CA 1.493 57.721 56.400 -0.287 0.000 0.801 104 E CB -0.445 28.824 29.700 -0.720 0.000 0.750 104 E HN 0.323 nan 8.360 nan 0.000 0.452 105 V N 1.174 121.053 119.914 -0.059 0.000 2.295 105 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 105 V C -0.813 175.353 176.094 0.119 0.000 1.049 105 V CA 2.252 64.593 62.300 0.067 0.000 1.024 105 V CB -1.301 30.602 31.823 0.133 0.000 0.648 105 V HN 0.281 nan 8.190 nan 0.000 0.447 106 P HA -0.100 nan 4.420 nan 0.000 0.219 106 P C 1.709 179.028 177.300 0.030 0.000 1.150 106 P CA 1.101 64.210 63.100 0.015 0.000 0.814 106 P CB -0.061 31.608 31.700 -0.052 0.000 0.787 107 R N 0.187 120.696 120.500 0.014 0.000 2.070 107 R HA -0.092 4.248 4.340 -0.000 0.000 0.233 107 R C 2.078 178.402 176.300 0.039 0.000 1.137 107 R CA 1.429 57.539 56.100 0.018 0.000 0.945 107 R CB -0.966 29.337 30.300 0.006 0.000 0.845 107 R HN 0.148 nan 8.270 nan 0.000 0.430 108 L N 0.338 121.590 121.223 0.048 0.000 2.083 108 L HA -0.110 4.229 4.340 -0.000 0.000 0.209 108 L C 2.761 179.679 176.870 0.079 0.000 1.083 108 L CA 1.198 56.076 54.840 0.063 0.000 0.752 108 L CB -0.559 41.541 42.059 0.068 0.000 0.899 108 L HN 0.353 nan 8.230 nan 0.000 0.433 109 A N 0.257 123.152 122.820 0.125 0.000 1.877 109 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 109 A C 2.407 180.052 177.584 0.102 0.000 1.186 109 A CA 2.060 54.200 52.037 0.172 0.000 0.620 109 A CB -0.473 18.757 19.000 0.383 0.000 0.822 109 A HN 0.342 nan 8.150 nan 0.000 0.443 110 K N -0.119 120.322 120.400 0.068 0.000 2.057 110 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 110 K C 1.888 178.504 176.600 0.027 0.000 1.049 110 K CA 1.779 58.087 56.287 0.035 0.000 0.931 110 K CB -0.213 32.297 32.500 0.017 0.000 0.714 110 K HN 0.637 nan 8.250 nan 0.000 0.440 111 E N 0.032 120.249 120.200 0.028 0.000 2.051 111 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 111 E C 2.008 178.610 176.600 0.004 0.000 0.991 111 E CA 1.198 57.609 56.400 0.017 0.000 0.799 111 E CB -0.149 29.563 29.700 0.021 0.000 0.748 111 E HN 0.448 nan 8.360 nan 0.000 0.449 112 A N 1.453 124.276 122.820 0.005 0.000 1.898 112 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 112 A C 2.398 179.967 177.584 -0.025 0.000 1.181 112 A CA 1.600 53.621 52.037 -0.026 0.000 0.620 112 A CB -0.655 18.330 19.000 -0.025 0.000 0.819 112 A HN 0.288 nan 8.150 nan 0.000 0.442 113 A N -0.342 122.478 122.820 -0.001 0.000 1.902 113 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 113 A C 1.928 179.515 177.584 0.004 0.000 1.181 113 A CA 1.629 53.664 52.037 -0.004 0.000 0.623 113 A CB -0.437 18.571 19.000 0.013 0.000 0.818 113 A HN 0.488 nan 8.150 nan 0.000 0.443 114 E N 0.318 120.523 120.200 0.009 0.000 2.110 114 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 114 E C 1.949 178.559 176.600 0.017 0.000 0.988 114 E CA 1.386 57.796 56.400 0.016 0.000 0.804 114 E CB -0.272 29.436 29.700 0.012 0.000 0.745 114 E HN 0.682 nan 8.360 nan 0.000 0.458 115 K N 0.570 120.970 120.400 0.000 0.000 2.057 115 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 115 K C 2.220 178.822 176.600 0.003 0.000 1.050 115 K CA 1.076 57.359 56.287 -0.006 0.000 0.935 115 K CB -0.121 32.361 32.500 -0.031 0.000 0.715 115 K HN 0.022 nan 8.250 nan 0.000 0.439 116 A N 1.550 124.364 122.820 -0.010 0.000 1.902 116 A HA -0.133 4.186 4.320 -0.000 0.000 0.217 116 A C 2.139 179.767 177.584 0.074 0.000 1.181 116 A CA 1.252 53.285 52.037 -0.006 0.000 0.623 116 A CB -0.589 18.375 19.000 -0.061 0.000 0.818 116 A HN 0.165 nan 8.150 nan 0.000 0.443 117 I N -0.686 119.942 120.570 0.097 0.000 2.226 117 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 117 I C 2.796 179.033 176.117 0.200 0.000 1.100 117 I CA 1.787 63.224 61.300 0.228 0.000 1.374 117 I CB -0.306 37.797 38.000 0.172 0.000 1.057 117 I HN 0.530 nan 8.210 nan 0.000 0.413 118 Q N 0.948 120.807 119.800 0.098 0.000 2.084 118 Q HA -0.281 4.059 4.340 -0.000 0.000 0.202 118 Q C 2.177 178.213 176.000 0.060 0.000 0.978 118 Q CA 1.858 57.694 55.803 0.055 0.000 0.844 118 Q CB -0.051 28.703 28.738 0.027 0.000 0.898 118 Q HN 0.492 nan 8.270 nan 0.000 0.426 119 E N -0.583 119.664 120.200 0.078 0.000 2.047 119 E HA -0.216 4.133 4.350 -0.000 0.000 0.191 119 E C 1.636 178.315 176.600 0.133 0.000 0.987 119 E CA 1.200 57.644 56.400 0.073 0.000 0.799 119 E CB -0.375 29.358 29.700 0.055 0.000 0.752 119 E HN 0.541 nan 8.360 nan 0.000 0.449 120 W N 0.977 122.254 121.300 -0.038 0.000 2.321 120 W HA -0.162 4.498 4.660 -0.000 0.000 0.306 120 W C 1.486 177.985 176.519 -0.033 0.000 1.217 120 W CA 2.834 60.157 57.345 -0.037 0.000 1.257 120 W CB -0.616 28.821 29.460 -0.037 0.000 1.145 120 W HN 0.353 nan 8.180 nan 0.000 0.509 121 G N -0.322 108.437 108.800 -0.069 0.000 2.159 121 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.256 121 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.256 121 G C 0.367 175.005 174.900 -0.436 0.000 0.977 121 G CA 0.439 45.406 45.100 -0.222 0.000 0.652 121 G HN 0.415 nan 8.290 nan 0.000 0.531 122 Q N 0.001 119.294 119.800 -0.846 0.000 2.240 122 Q HA 0.634 4.974 4.340 -0.000 0.000 0.260 122 Q C 0.356 176.011 176.000 -0.575 0.000 1.018 122 Q CA -0.177 55.053 55.803 -0.955 0.000 0.898 122 Q CB 1.542 29.185 28.738 -1.826 0.000 1.301 122 Q HN 0.324 nan 8.270 nan 0.000 0.469 123 S N 0.268 115.751 115.700 -0.362 0.000 2.564 123 S HA 0.012 4.482 4.470 -0.000 0.000 0.278 123 S C 1.050 175.626 174.600 -0.041 0.000 1.333 123 S CA -0.241 57.865 58.200 -0.155 0.000 1.048 123 S CB 0.394 63.527 63.200 -0.112 0.000 0.900 123 S HN 0.583 nan 8.310 nan 0.000 0.505 124 K N 2.339 122.753 120.400 0.024 0.000 2.442 124 K HA -0.059 4.261 4.320 -0.000 0.000 0.198 124 K C 1.740 178.295 176.600 -0.075 0.000 1.042 124 K CA 1.390 57.724 56.287 0.079 0.000 0.958 124 K CB -0.429 32.084 32.500 0.022 0.000 0.766 124 K HN 0.602 nan 8.250 nan 0.000 0.474 125 S N 0.594 116.185 115.700 -0.181 0.000 2.474 125 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 125 S C 1.987 176.486 174.600 -0.169 0.000 0.997 125 S CA 0.627 58.565 58.200 -0.437 0.000 0.949 125 S CB -0.395 62.686 63.200 -0.198 0.000 0.766 125 S HN 0.504 nan 8.310 nan 0.000 0.517 126 G N 0.672 109.490 108.800 0.030 0.000 2.880 126 G HA2 0.307 4.267 3.960 -0.000 0.000 0.209 126 G HA3 0.307 4.267 3.960 -0.000 0.000 0.209 126 G C 0.402 175.432 174.900 0.216 0.000 1.157 126 G CA -0.418 44.782 45.100 0.166 0.000 0.779 126 G HN 0.543 nan 8.290 nan 0.000 0.539 127 I N 2.178 122.832 120.570 0.139 0.000 2.452 127 I HA 0.095 4.265 4.170 -0.000 0.000 0.287 127 I C 1.770 177.902 176.117 0.024 0.000 1.079 127 I CA 0.077 61.401 61.300 0.039 0.000 1.387 127 I CB 1.613 39.601 38.000 -0.020 0.000 1.404 127 I HN 0.106 nan 8.210 nan 0.000 0.522 128 T N 1.665 116.255 114.554 0.059 0.000 3.015 128 T HA 0.200 4.550 4.350 -0.000 0.000 0.250 128 T C 0.632 175.237 174.700 -0.158 0.000 1.057 128 T CA 0.265 62.371 62.100 0.010 0.000 1.066 128 T CB 0.126 69.064 68.868 0.117 0.000 0.959 128 T HN 0.510 nan 8.240 nan 0.000 0.488 129 H N -0.193 118.858 119.070 -0.032 0.000 2.980 129 H HA 0.683 5.239 4.556 -0.000 0.000 0.367 129 H C -1.855 173.445 175.328 -0.046 0.000 1.206 129 H CA -1.082 54.947 56.048 -0.031 0.000 1.126 129 H CB 2.543 32.284 29.762 -0.036 0.000 1.838 129 H HN 0.094 nan 8.280 nan 0.000 0.552 130 L N 2.512 123.795 121.223 0.100 0.000 2.439 130 L HA 0.470 4.810 4.340 -0.000 0.000 0.270 130 L C -1.558 175.346 176.870 0.058 0.000 0.972 130 L CA -0.320 54.552 54.840 0.053 0.000 0.836 130 L CB 1.181 43.265 42.059 0.041 0.000 1.255 130 L HN 0.520 nan 8.230 nan 0.000 0.404 131 I N 5.551 126.136 120.570 0.025 0.000 2.355 131 I HA 0.367 4.537 4.170 -0.000 0.000 0.288 131 I C -1.251 174.871 176.117 0.009 0.000 0.999 131 I CA -0.414 60.879 61.300 -0.012 0.000 1.163 131 I CB 1.401 39.357 38.000 -0.073 0.000 1.316 131 I HN 0.562 nan 8.210 nan 0.000 0.454 132 F N 7.629 127.501 119.950 -0.131 0.000 2.467 132 F HA 0.611 5.138 4.527 -0.000 0.000 0.336 132 F C -0.597 175.069 175.800 -0.224 0.000 1.123 132 F CA -0.683 57.250 58.000 -0.112 0.000 0.964 132 F CB 1.233 40.220 39.000 -0.022 0.000 1.136 132 F HN 0.485 nan 8.300 nan 0.000 0.447 133 C N 5.451 124.184 119.300 -0.944 0.000 2.441 133 C HA 0.877 5.337 4.460 -0.000 0.000 0.318 133 C C -0.991 173.622 174.990 -0.628 0.000 1.222 133 C CA -0.095 58.521 59.018 -0.670 0.000 1.474 133 C CB 0.522 27.986 27.740 -0.460 0.000 2.125 133 C HN 0.921 nan 8.230 nan 0.000 0.479 134 S N 2.830 118.422 115.700 -0.180 0.000 2.537 134 S HA 0.414 4.884 4.470 -0.000 0.000 0.270 134 S C 0.771 175.434 174.600 0.106 0.000 1.142 134 S CA -0.042 58.160 58.200 0.003 0.000 0.870 134 S CB 1.797 65.137 63.200 0.233 0.000 1.112 134 S HN 0.851 nan 8.310 nan 0.000 0.466 135 T N 2.305 116.865 114.554 0.010 0.000 2.699 135 T HA -0.010 4.340 4.350 -0.000 0.000 0.268 135 T C 0.955 175.709 174.700 0.089 0.000 1.036 135 T CA 2.084 64.184 62.100 0.001 0.000 1.147 135 T CB -0.445 68.385 68.868 -0.064 0.000 0.862 135 T HN 0.961 nan 8.240 nan 0.000 0.446 136 T N -2.001 112.614 114.554 0.102 0.000 2.816 136 T HA 0.589 4.939 4.350 -0.000 0.000 0.299 136 T C -1.037 173.646 174.700 -0.028 0.000 1.230 136 T CA -0.835 61.299 62.100 0.057 0.000 1.007 136 T CB 2.488 71.366 68.868 0.016 0.000 1.289 136 T HN -0.083 nan 8.240 nan 0.000 0.508 137 T N 1.474 115.886 114.554 -0.238 0.000 2.952 137 T HA 0.616 4.966 4.350 -0.000 0.000 0.305 137 T C -1.841 172.708 174.700 -0.252 0.000 1.064 137 T CA -1.553 60.324 62.100 -0.372 0.000 1.008 137 T CB 1.785 70.043 68.868 -1.017 0.000 1.078 137 T HN 0.584 nan 8.240 nan 0.000 0.459 138 P HA 0.195 nan 4.420 nan 0.000 0.220 138 P C -0.294 176.939 177.300 -0.113 0.000 1.152 138 P CA 0.765 63.798 63.100 -0.111 0.000 0.812 138 P CB 0.508 32.164 31.700 -0.073 0.000 0.792 139 D N -0.624 119.693 120.400 -0.139 0.000 2.801 139 D HA 0.509 5.149 4.640 -0.000 0.000 0.277 139 D C -0.553 175.666 176.300 -0.135 0.000 1.125 139 D CA -0.466 53.464 54.000 -0.117 0.000 1.102 139 D CB 0.828 41.569 40.800 -0.098 0.000 1.400 139 D HN -0.142 nan 8.370 nan 0.000 0.601 140 L N 0.961 122.116 121.223 -0.114 0.000 2.404 140 L HA 0.394 4.734 4.340 -0.000 0.000 0.272 140 L C -2.333 174.444 176.870 -0.154 0.000 0.980 140 L CA -1.197 53.576 54.840 -0.112 0.000 0.836 140 L CB 1.401 43.411 42.059 -0.080 0.000 1.238 140 L HN 0.100 nan 8.230 nan 0.000 0.408 141 P HA 0.307 nan 4.420 nan 0.000 0.269 141 P C 0.243 177.485 177.300 -0.098 0.000 1.215 141 P CA -0.360 62.625 63.100 -0.192 0.000 0.780 141 P CB 0.565 31.994 31.700 -0.452 0.000 0.898 142 G N 0.052 108.842 108.800 -0.017 0.000 2.651 142 G HA2 0.330 4.290 3.960 -0.000 0.000 0.260 142 G HA3 0.330 4.290 3.960 -0.000 0.000 0.260 142 G C 0.990 175.882 174.900 -0.012 0.000 1.216 142 G CA -0.091 44.963 45.100 -0.076 0.000 0.913 142 G HN 0.548 nan 8.290 nan 0.000 0.535 143 A N -0.224 122.539 122.820 -0.094 0.000 2.070 143 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 143 A C 2.016 179.273 177.584 -0.545 0.000 1.159 143 A CA 2.051 53.926 52.037 -0.271 0.000 0.656 143 A CB -0.458 18.376 19.000 -0.277 0.000 0.800 143 A HN 0.756 nan 8.150 nan 0.000 0.453 144 D N -0.775 119.468 120.400 -0.261 0.000 2.144 144 D HA -0.232 4.408 4.640 -0.000 0.000 0.199 144 D C 1.770 178.011 176.300 -0.099 0.000 0.984 144 D CA 1.363 55.232 54.000 -0.218 0.000 0.834 144 D CB -0.650 40.225 40.800 0.125 0.000 0.955 144 D HN 0.502 nan 8.370 nan 0.000 0.465 145 F N 1.831 121.712 119.950 -0.114 0.000 2.113 145 F HA -0.122 4.405 4.527 -0.000 0.000 0.297 145 F C 2.482 178.219 175.800 -0.106 0.000 1.103 145 F CA 1.597 59.550 58.000 -0.079 0.000 1.248 145 F CB -0.056 38.915 39.000 -0.048 0.000 0.999 145 F HN -0.163 nan 8.300 nan 0.000 0.475 146 E N 0.220 120.463 120.200 0.071 0.000 2.110 146 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 146 E C 2.054 178.558 176.600 -0.160 0.000 0.988 146 E CA 1.704 58.088 56.400 -0.026 0.000 0.804 146 E CB -0.557 29.137 29.700 -0.010 0.000 0.745 146 E HN 0.293 nan 8.360 nan 0.000 0.458 147 V N 0.702 120.475 119.914 -0.236 0.000 2.358 147 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 147 V C 2.358 178.360 176.094 -0.155 0.000 1.047 147 V CA 1.732 63.915 62.300 -0.195 0.000 1.035 147 V CB -0.925 30.740 31.823 -0.263 0.000 0.658 147 V HN 0.454 nan 8.190 nan 0.000 0.452 148 A N -0.172 122.528 122.820 -0.200 0.000 1.902 148 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 148 A C 2.350 179.805 177.584 -0.216 0.000 1.181 148 A CA 2.223 54.147 52.037 -0.189 0.000 0.623 148 A CB -0.482 18.384 19.000 -0.224 0.000 0.818 148 A HN 0.527 nan 8.150 nan 0.000 0.443 149 K N -0.235 119.977 120.400 -0.314 0.000 2.026 149 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 149 K C 1.899 178.420 176.600 -0.133 0.000 1.048 149 K CA 1.488 57.618 56.287 -0.262 0.000 0.929 149 K CB -0.341 31.976 32.500 -0.305 0.000 0.713 149 K HN 0.473 nan 8.250 nan 0.000 0.439 150 L N 0.935 122.093 121.223 -0.107 0.000 2.083 150 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 150 L C 2.234 179.076 176.870 -0.047 0.000 1.083 150 L CA 0.953 55.757 54.840 -0.060 0.000 0.752 150 L CB -0.262 41.770 42.059 -0.046 0.000 0.899 150 L HN 0.244 nan 8.230 nan 0.000 0.433 151 L N -0.471 120.719 121.223 -0.057 0.000 2.554 151 L HA 0.090 4.430 4.340 -0.000 0.000 0.226 151 L C 1.400 178.248 176.870 -0.037 0.000 1.137 151 L CA 0.493 55.311 54.840 -0.037 0.000 0.863 151 L CB -0.482 41.557 42.059 -0.034 0.000 0.985 151 L HN 0.478 nan 8.230 nan 0.000 0.451 152 G N 0.850 109.619 108.800 -0.051 0.000 2.221 152 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.265 152 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.265 152 G C 0.235 175.118 174.900 -0.028 0.000 1.041 152 G CA -0.119 44.960 45.100 -0.035 0.000 0.807 152 G HN 0.227 nan 8.290 nan 0.000 0.502 153 L N -0.313 120.879 121.223 -0.051 0.000 2.473 153 L HA 0.276 4.616 4.340 -0.000 0.000 0.268 153 L C 1.440 178.330 176.870 0.033 0.000 1.215 153 L CA -0.748 54.064 54.840 -0.046 0.000 0.823 153 L CB 0.311 42.334 42.059 -0.060 0.000 1.099 153 L HN 0.280 nan 8.230 nan 0.000 0.483 154 H N 1.555 120.604 119.070 -0.035 0.000 2.897 154 H HA -0.034 4.522 4.556 -0.000 0.000 0.347 154 H C -1.451 173.847 175.328 -0.050 0.000 1.068 154 H CA -1.241 54.787 56.048 -0.034 0.000 1.426 154 H CB 0.708 30.457 29.762 -0.020 0.000 1.410 154 H HN 0.404 nan 8.280 nan 0.000 0.597 155 P HA -0.178 nan 4.420 nan 0.000 0.218 155 P C 1.195 178.503 177.300 0.014 0.000 1.148 155 P CA 1.511 64.616 63.100 0.008 0.000 0.822 155 P CB 0.201 31.897 31.700 -0.006 0.000 0.784 156 S N -1.978 113.735 115.700 0.022 0.000 2.660 156 S HA 0.041 4.510 4.470 -0.000 0.000 0.223 156 S C 0.715 175.307 174.600 -0.012 0.000 0.963 156 S CA -0.233 57.971 58.200 0.005 0.000 0.932 156 S CB -1.187 62.011 63.200 -0.003 0.000 0.775 156 S HN -0.152 nan 8.310 nan 0.000 0.531 157 V N 2.796 122.709 119.914 -0.002 0.000 2.529 157 V HA 0.084 4.204 4.120 -0.000 0.000 0.292 157 V C 0.499 176.551 176.094 -0.070 0.000 1.028 157 V CA 0.033 62.304 62.300 -0.047 0.000 1.074 157 V CB 0.270 32.076 31.823 -0.028 0.000 0.958 157 V HN 0.425 nan 8.190 nan 0.000 0.481 158 K N 6.208 126.513 120.400 -0.158 0.000 2.316 158 K HA 0.386 4.706 4.320 -0.000 0.000 0.289 158 K C -0.093 176.503 176.600 -0.007 0.000 1.070 158 K CA -0.176 56.045 56.287 -0.110 0.000 0.928 158 K CB 0.682 33.039 32.500 -0.238 0.000 1.039 158 K HN 0.570 nan 8.250 nan 0.000 0.480 159 R N 1.492 122.010 120.500 0.031 0.000 2.540 159 R HA 0.552 4.892 4.340 -0.000 0.000 0.287 159 R C -0.777 175.562 176.300 0.064 0.000 0.980 159 R CA -0.901 55.234 56.100 0.058 0.000 0.966 159 R CB 1.628 31.971 30.300 0.071 0.000 1.106 159 R HN 0.209 nan 8.270 nan 0.000 0.480 160 V N 1.048 120.993 119.914 0.051 0.000 2.612 160 V HA 0.462 4.582 4.120 -0.000 0.000 0.301 160 V C -0.147 175.921 176.094 -0.045 0.000 1.059 160 V CA -0.916 61.390 62.300 0.010 0.000 0.886 160 V CB 2.117 33.932 31.823 -0.013 0.000 1.007 160 V HN 0.969 nan 8.190 nan 0.000 0.426 161 G N 2.768 111.504 108.800 -0.106 0.000 2.343 161 G HA2 0.587 4.547 3.960 -0.000 0.000 0.319 161 G HA3 0.587 4.547 3.960 -0.000 0.000 0.319 161 G C -0.926 173.468 174.900 -0.844 0.000 1.126 161 G CA -0.472 44.357 45.100 -0.451 0.000 0.889 161 G HN 0.566 nan 8.290 nan 0.000 0.457 162 V N 3.244 122.533 119.914 -1.043 0.000 2.275 162 V HA 0.411 4.531 4.120 -0.000 0.000 0.272 162 V C -0.762 174.854 176.094 -0.798 0.000 1.028 162 V CA -0.463 61.326 62.300 -0.852 0.000 0.810 162 V CB -0.482 30.914 31.823 -0.712 0.000 1.043 162 V HN 0.566 nan 8.190 nan 0.000 0.453 163 F N 1.616 121.590 119.950 0.039 0.000 2.522 163 F HA 0.483 5.010 4.527 -0.000 0.000 0.324 163 F C 0.999 176.929 175.800 0.217 0.000 1.077 163 F CA -0.895 57.166 58.000 0.102 0.000 0.944 163 F CB 1.649 40.706 39.000 0.095 0.000 1.175 163 F HN 0.366 nan 8.300 nan 0.000 0.468 164 Q N 0.275 120.249 119.800 0.290 0.000 2.475 164 Q HA -0.271 4.069 4.340 -0.000 0.000 0.280 164 Q C 0.050 176.080 176.000 0.049 0.000 1.234 164 Q CA 0.590 56.475 55.803 0.137 0.000 0.873 164 Q CB -1.323 27.485 28.738 0.116 0.000 1.256 164 Q HN 0.754 nan 8.270 nan 0.000 0.475 165 H N -1.495 117.474 119.070 -0.168 0.000 2.379 165 H HA 0.337 4.892 4.556 -0.000 0.000 0.308 165 H C 1.464 176.378 175.328 -0.691 0.000 1.047 165 H CA 1.630 57.457 56.048 -0.369 0.000 1.371 165 H CB 0.423 29.924 29.762 -0.436 0.000 1.449 165 H HN 0.541 nan 8.280 nan 0.000 0.564 166 G N -0.828 107.704 108.800 -0.446 0.000 2.416 166 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.203 166 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.203 166 G C 1.095 175.658 174.900 -0.562 0.000 1.227 166 G CA -0.271 44.554 45.100 -0.458 0.000 1.041 166 G HN 0.369 nan 8.290 nan 0.000 0.546 167 C N 0.763 119.793 119.300 -0.450 0.000 2.419 167 C HA 0.091 4.551 4.460 -0.000 0.000 0.283 167 C C 2.514 177.175 174.990 -0.548 0.000 1.373 167 C CA 1.936 60.652 59.018 -0.504 0.000 1.781 167 C CB -2.127 25.361 27.740 -0.419 0.000 1.886 167 C HN 0.624 nan 8.230 nan 0.000 0.520 168 F N 0.931 120.724 119.950 -0.262 0.000 2.789 168 F HA 0.415 4.942 4.527 -0.000 0.000 0.300 168 F C 1.935 177.627 175.800 -0.180 0.000 1.132 168 F CA 0.256 58.128 58.000 -0.214 0.000 1.404 168 F CB -1.142 37.815 39.000 -0.072 0.000 1.114 168 F HN 0.009 nan 8.300 nan 0.000 0.584 169 A N 1.376 123.975 122.820 -0.369 0.000 2.125 169 A HA 0.080 4.400 4.320 -0.000 0.000 0.219 169 A C 2.425 179.910 177.584 -0.164 0.000 1.156 169 A CA 1.235 53.131 52.037 -0.235 0.000 0.671 169 A CB -1.642 17.123 19.000 -0.391 0.000 0.794 169 A HN 0.524 nan 8.150 nan 0.000 0.459 170 G N -0.591 108.075 108.800 -0.224 0.000 2.443 170 G HA2 0.068 4.028 3.960 -0.000 0.000 0.219 170 G HA3 0.068 4.028 3.960 -0.000 0.000 0.219 170 G C 1.357 176.221 174.900 -0.060 0.000 1.131 170 G CA 1.144 46.072 45.100 -0.285 0.000 0.775 170 G HN 0.625 nan 8.290 nan 0.000 0.547 171 G N 0.150 108.923 108.800 -0.045 0.000 2.411 171 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.213 171 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.213 171 G C 1.802 176.701 174.900 -0.002 0.000 1.166 171 G CA 1.464 46.553 45.100 -0.018 0.000 0.802 171 G HN 0.323 nan 8.290 nan 0.000 0.533 172 T N 1.658 116.242 114.554 0.051 0.000 2.665 172 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 172 T C 2.679 177.355 174.700 -0.040 0.000 1.035 172 T CA 2.168 64.292 62.100 0.040 0.000 1.151 172 T CB -0.608 68.334 68.868 0.124 0.000 0.862 172 T HN 0.345 nan 8.240 nan 0.000 0.438 173 V N 0.097 119.976 119.914 -0.059 0.000 2.626 173 V HA -0.013 4.107 4.120 -0.000 0.000 0.252 173 V C 2.213 178.263 176.094 -0.072 0.000 1.067 173 V CA 1.364 63.616 62.300 -0.081 0.000 1.081 173 V CB -1.123 30.653 31.823 -0.078 0.000 0.686 173 V HN 0.434 nan 8.190 nan 0.000 0.468 174 L N -0.032 121.163 121.223 -0.047 0.000 2.131 174 L HA 0.011 4.351 4.340 -0.000 0.000 0.206 174 L C 2.944 179.766 176.870 -0.081 0.000 1.087 174 L CA 1.868 56.666 54.840 -0.070 0.000 0.767 174 L CB -0.551 41.475 42.059 -0.054 0.000 0.917 174 L HN 0.311 nan 8.230 nan 0.000 0.441 175 R N 0.512 120.962 120.500 -0.083 0.000 2.081 175 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 175 R C 2.247 178.492 176.300 -0.092 0.000 1.131 175 R CA 1.562 57.600 56.100 -0.103 0.000 0.960 175 R CB -0.137 30.097 30.300 -0.111 0.000 0.856 175 R HN 0.247 nan 8.270 nan 0.000 0.436 176 M N -0.094 119.456 119.600 -0.085 0.000 2.156 176 M HA -0.005 4.475 4.480 -0.000 0.000 0.264 176 M C 2.478 178.721 176.300 -0.095 0.000 1.067 176 M CA 1.615 56.865 55.300 -0.084 0.000 1.131 176 M CB -0.138 32.410 32.600 -0.087 0.000 1.368 176 M HN 0.324 nan 8.290 nan 0.000 0.416 177 A N 0.621 123.380 122.820 -0.102 0.000 1.972 177 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 177 A C 2.148 179.669 177.584 -0.106 0.000 1.169 177 A CA 1.946 53.913 52.037 -0.118 0.000 0.635 177 A CB -0.681 18.246 19.000 -0.123 0.000 0.810 177 A HN 0.476 nan 8.150 nan 0.000 0.446 178 K N -0.343 120.009 120.400 -0.079 0.000 2.032 178 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 178 K C 1.272 177.839 176.600 -0.055 0.000 1.048 178 K CA 1.871 58.130 56.287 -0.047 0.000 0.927 178 K CB -0.250 32.234 32.500 -0.027 0.000 0.712 178 K HN 0.362 nan 8.250 nan 0.000 0.441 179 D N 0.586 120.945 120.400 -0.069 0.000 2.144 179 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 179 D C 1.978 178.224 176.300 -0.091 0.000 0.978 179 D CA 0.819 54.778 54.000 -0.067 0.000 0.833 179 D CB -0.077 40.686 40.800 -0.062 0.000 0.961 179 D HN 0.137 nan 8.370 nan 0.000 0.470 180 L N 0.945 122.087 121.223 -0.134 0.000 2.056 180 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 180 L C 2.418 179.133 176.870 -0.258 0.000 1.078 180 L CA 1.273 55.976 54.840 -0.229 0.000 0.749 180 L CB -0.847 41.012 42.059 -0.334 0.000 0.901 180 L HN -0.056 nan 8.230 nan 0.000 0.433 181 A N -0.930 121.772 122.820 -0.196 0.000 1.898 181 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 181 A C 2.227 179.759 177.584 -0.088 0.000 1.181 181 A CA 1.489 53.438 52.037 -0.147 0.000 0.620 181 A CB -0.416 18.520 19.000 -0.107 0.000 0.819 181 A HN 0.480 nan 8.150 nan 0.000 0.442 182 E N -0.778 119.381 120.200 -0.068 0.000 2.216 182 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 182 E C 1.231 177.799 176.600 -0.052 0.000 0.988 182 E CA 0.868 57.237 56.400 -0.052 0.000 0.834 182 E CB -0.093 29.581 29.700 -0.042 0.000 0.772 182 E HN 0.577 nan 8.360 nan 0.000 0.479 183 N N 0.629 119.297 118.700 -0.053 0.000 2.336 183 N HA -0.000 4.740 4.740 -0.000 0.000 0.189 183 N C -0.892 174.606 175.510 -0.021 0.000 1.113 183 N CA 0.147 53.178 53.050 -0.033 0.000 0.858 183 N CB 0.425 38.899 38.487 -0.022 0.000 0.970 183 N HN -0.035 nan 8.380 nan 0.000 0.471 184 N N 0.747 119.428 118.700 -0.031 0.000 2.577 184 N HA 0.086 4.826 4.740 -0.000 0.000 0.275 184 N C -1.212 174.295 175.510 -0.005 0.000 1.091 184 N CA -0.446 52.603 53.050 -0.001 0.000 0.843 184 N CB 1.769 40.280 38.487 0.041 0.000 1.295 184 N HN 0.155 nan 8.380 nan 0.000 0.530 185 R N 0.603 121.093 120.500 -0.016 0.000 2.538 185 R HA 0.114 4.454 4.340 -0.000 0.000 0.282 185 R C 1.159 177.464 176.300 0.008 0.000 1.009 185 R CA 1.695 57.785 56.100 -0.016 0.000 1.063 185 R CB -0.007 30.270 30.300 -0.038 0.000 0.945 185 R HN 0.830 nan 8.270 nan 0.000 0.414 186 G N 2.154 110.965 108.800 0.018 0.000 2.205 186 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.261 186 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.261 186 G C 0.188 175.128 174.900 0.068 0.000 0.980 186 G CA 0.151 45.278 45.100 0.043 0.000 0.632 186 G HN 0.961 nan 8.290 nan 0.000 0.533 187 A N 0.363 123.219 122.820 0.060 0.000 2.511 187 A HA 0.588 4.908 4.320 -0.000 0.000 0.242 187 A C 0.673 178.279 177.584 0.037 0.000 1.069 187 A CA 0.510 52.599 52.037 0.088 0.000 0.763 187 A CB 0.242 19.256 19.000 0.023 0.000 1.001 187 A HN 0.378 nan 8.150 nan 0.000 0.498 188 R N 2.147 122.680 120.500 0.056 0.000 2.435 188 R HA 0.399 4.739 4.340 -0.000 0.000 0.308 188 R C -1.473 174.766 176.300 -0.101 0.000 0.975 188 R CA -0.507 55.552 56.100 -0.070 0.000 0.867 188 R CB 1.368 31.641 30.300 -0.045 0.000 1.171 188 R HN 0.461 nan 8.270 nan 0.000 0.470 189 V N 4.615 124.432 119.914 -0.162 0.000 2.383 189 V HA 0.279 4.399 4.120 -0.000 0.000 0.275 189 V C 0.173 176.152 176.094 -0.192 0.000 1.036 189 V CA -0.945 61.277 62.300 -0.129 0.000 0.889 189 V CB 1.448 33.179 31.823 -0.154 0.000 0.985 189 V HN 0.458 nan 8.190 nan 0.000 0.459 190 L N 7.362 128.498 121.223 -0.145 0.000 2.281 190 L HA 0.555 4.895 4.340 -0.000 0.000 0.285 190 L C -0.283 176.527 176.870 -0.101 0.000 1.074 190 L CA 0.443 55.191 54.840 -0.155 0.000 0.817 190 L CB 1.253 43.248 42.059 -0.108 0.000 1.168 190 L HN 0.455 nan 8.230 nan 0.000 0.434 191 V N 7.171 127.006 119.914 -0.131 0.000 2.409 191 V HA 0.533 4.653 4.120 -0.000 0.000 0.291 191 V C 0.014 176.042 176.094 -0.109 0.000 1.020 191 V CA -0.412 61.814 62.300 -0.123 0.000 0.848 191 V CB 1.433 33.150 31.823 -0.177 0.000 0.990 191 V HN 0.644 nan 8.190 nan 0.000 0.430 192 I N 3.650 124.167 120.570 -0.087 0.000 2.582 192 I HA 0.538 4.708 4.170 -0.000 0.000 0.292 192 I C -0.874 175.078 176.117 -0.274 0.000 1.066 192 I CA -0.297 60.944 61.300 -0.097 0.000 1.053 192 I CB 2.315 40.345 38.000 0.051 0.000 1.241 192 I HN 0.502 nan 8.210 nan 0.000 0.421 193 C N 3.435 122.623 119.300 -0.186 0.000 2.364 193 C HA 0.638 5.098 4.460 -0.000 0.000 0.324 193 C C 0.092 174.968 174.990 -0.189 0.000 1.234 193 C CA -0.511 58.352 59.018 -0.259 0.000 1.417 193 C CB 1.086 28.754 27.740 -0.119 0.000 2.101 193 C HN 0.754 nan 8.230 nan 0.000 0.466 194 S N 3.200 118.742 115.700 -0.263 0.000 2.647 194 S HA 0.610 5.080 4.470 -0.000 0.000 0.300 194 S C -1.136 173.438 174.600 -0.044 0.000 1.129 194 S CA -0.321 57.838 58.200 -0.067 0.000 1.029 194 S CB 0.462 63.708 63.200 0.076 0.000 1.007 194 S HN 0.762 nan 8.310 nan 0.000 0.484 195 E N 2.121 122.307 120.200 -0.023 0.000 2.293 195 E HA 0.509 4.859 4.350 -0.000 0.000 0.270 195 E C -0.940 175.668 176.600 0.013 0.000 0.879 195 E CA -0.674 55.710 56.400 -0.027 0.000 0.756 195 E CB 2.087 31.739 29.700 -0.081 0.000 1.208 195 E HN 0.517 nan 8.360 nan 0.000 0.428 196 T N -0.499 114.072 114.554 0.028 0.000 2.993 196 T HA 0.210 4.560 4.350 -0.000 0.000 0.312 196 T C 0.520 175.288 174.700 0.114 0.000 1.115 196 T CA -0.417 61.730 62.100 0.078 0.000 1.027 196 T CB 1.080 69.982 68.868 0.057 0.000 1.116 196 T HN 0.459 nan 8.240 nan 0.000 0.464 197 T N 1.522 116.185 114.554 0.181 0.000 3.227 197 T HA 0.196 4.546 4.350 -0.000 0.000 0.257 197 T C 2.033 176.907 174.700 0.290 0.000 1.162 197 T CA 0.630 62.882 62.100 0.253 0.000 1.051 197 T CB -0.323 68.743 68.868 0.330 0.000 0.953 197 T HN 0.682 nan 8.240 nan 0.000 0.535 198 A N 0.791 123.758 122.820 0.244 0.000 2.070 198 A HA 0.091 4.411 4.320 -0.000 0.000 0.220 198 A C 2.409 180.118 177.584 0.209 0.000 1.159 198 A CA 1.227 53.414 52.037 0.250 0.000 0.656 198 A CB -0.777 18.363 19.000 0.234 0.000 0.800 198 A HN 0.489 nan 8.150 nan 0.000 0.453 199 V N -0.086 119.933 119.914 0.176 0.000 3.052 199 V HA -0.056 4.064 4.120 -0.000 0.000 0.254 199 V C 2.304 178.519 176.094 0.201 0.000 1.100 199 V CA 2.444 64.834 62.300 0.149 0.000 1.112 199 V CB -0.132 31.748 31.823 0.094 0.000 0.738 199 V HN 0.788 nan 8.190 nan 0.000 0.469 200 T N -3.362 111.354 114.554 0.271 0.000 2.969 200 T HA 0.194 4.544 4.350 -0.000 0.000 0.250 200 T C 0.566 175.524 174.700 0.430 0.000 1.021 200 T CA -0.191 62.135 62.100 0.376 0.000 1.003 200 T CB -0.326 68.779 68.868 0.395 0.000 1.040 200 T HN 0.263 nan 8.240 nan 0.000 0.492 201 F N 4.845 124.953 119.950 0.263 0.000 2.578 201 F HA 0.419 4.945 4.527 -0.000 0.000 0.376 201 F C 0.557 176.479 175.800 0.205 0.000 1.085 201 F CA -0.646 57.506 58.000 0.253 0.000 1.260 201 F CB 0.399 39.542 39.000 0.239 0.000 1.095 201 F HN 0.402 nan 8.300 nan 0.000 0.573 202 R N 3.937 124.247 120.500 -0.317 0.000 2.728 202 R HA 0.602 4.942 4.340 -0.000 0.000 0.274 202 R C -0.644 175.485 176.300 -0.284 0.000 1.030 202 R CA -0.822 55.193 56.100 -0.142 0.000 0.876 202 R CB 0.268 30.555 30.300 -0.022 0.000 1.259 202 R HN 0.831 nan 8.270 nan 0.000 0.468 203 G N 1.050 109.767 108.800 -0.138 0.000 2.664 203 G HA2 0.355 4.315 3.960 -0.000 0.000 0.242 203 G HA3 0.355 4.315 3.960 -0.000 0.000 0.242 203 G C -2.118 172.671 174.900 -0.185 0.000 1.225 203 G CA -1.013 43.924 45.100 -0.272 0.000 0.849 203 G HN 0.552 nan 8.290 nan 0.000 0.581 204 P HA 0.282 nan 4.420 nan 0.000 0.277 204 P C -0.696 176.330 177.300 -0.456 0.000 1.240 204 P CA -0.238 62.627 63.100 -0.391 0.000 0.798 204 P CB 1.803 33.137 31.700 -0.610 0.000 0.979 205 S N -0.025 115.372 115.700 -0.506 0.000 2.668 205 S HA 0.174 4.644 4.470 -0.000 0.000 0.277 205 S C 0.808 175.237 174.600 -0.285 0.000 1.170 205 S CA -0.581 57.251 58.200 -0.612 0.000 0.994 205 S CB 0.858 63.169 63.200 -1.482 0.000 1.051 205 S HN 0.552 nan 8.310 nan 0.000 0.484 206 E N 2.566 122.662 120.200 -0.173 0.000 2.338 206 E HA -0.088 4.261 4.350 -0.000 0.000 0.197 206 E C 0.982 177.515 176.600 -0.112 0.000 1.007 206 E CA 1.557 57.902 56.400 -0.092 0.000 0.849 206 E CB -0.363 29.305 29.700 -0.054 0.000 0.774 206 E HN 0.657 nan 8.360 nan 0.000 0.506 207 T N -2.546 111.915 114.554 -0.155 0.000 3.107 207 T HA 0.078 4.428 4.350 -0.000 0.000 0.249 207 T C -0.099 174.285 174.700 -0.527 0.000 1.096 207 T CA -0.009 61.931 62.100 -0.267 0.000 1.012 207 T CB -0.172 68.544 68.868 -0.252 0.000 0.977 207 T HN 0.245 nan 8.240 nan 0.000 0.527 208 H N 0.383 119.357 119.070 -0.159 0.000 2.439 208 H HA 0.465 5.021 4.556 -0.000 0.000 0.228 208 H C 0.787 176.061 175.328 -0.090 0.000 1.423 208 H CA -0.541 55.450 56.048 -0.097 0.000 1.386 208 H CB 0.106 29.845 29.762 -0.040 0.000 1.641 208 H HN 0.067 nan 8.280 nan 0.000 0.508 209 L N 0.296 121.521 121.223 0.003 0.000 2.265 209 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 209 L C 1.681 178.589 176.870 0.063 0.000 1.117 209 L CA 1.075 55.935 54.840 0.033 0.000 0.782 209 L CB -0.083 41.992 42.059 0.026 0.000 0.914 209 L HN 0.561 nan 8.230 nan 0.000 0.441 210 D N -1.287 119.150 120.400 0.062 0.000 2.149 210 D HA -0.195 4.444 4.640 -0.000 0.000 0.201 210 D C 2.176 178.528 176.300 0.086 0.000 0.972 210 D CA 1.310 55.367 54.000 0.094 0.000 0.835 210 D CB -0.363 40.500 40.800 0.105 0.000 0.966 210 D HN 0.114 nan 8.370 nan 0.000 0.476 211 S N -0.598 115.069 115.700 -0.055 0.000 2.402 211 S HA -0.088 4.382 4.470 -0.000 0.000 0.229 211 S C 1.810 176.409 174.600 -0.002 0.000 1.021 211 S CA 0.350 58.371 58.200 -0.298 0.000 0.974 211 S CB -0.430 62.621 63.200 -0.249 0.000 0.800 211 S HN 0.201 nan 8.310 nan 0.000 0.484 212 L N 1.607 122.860 121.223 0.050 0.000 2.046 212 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 212 L C 2.327 179.317 176.870 0.201 0.000 1.077 212 L CA 1.564 56.472 54.840 0.114 0.000 0.747 212 L CB -0.781 41.373 42.059 0.159 0.000 0.896 212 L HN 0.209 nan 8.230 nan 0.000 0.432 213 V N -0.209 119.795 119.914 0.151 0.000 2.343 213 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 213 V C 2.572 178.631 176.094 -0.057 0.000 1.051 213 V CA 1.768 64.123 62.300 0.091 0.000 1.036 213 V CB -1.509 30.366 31.823 0.087 0.000 0.654 213 V HN 0.629 nan 8.190 nan 0.000 0.451 214 G N -0.903 107.862 108.800 -0.058 0.000 2.422 214 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 214 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 214 G C 1.419 175.928 174.900 -0.651 0.000 1.146 214 G CA 0.422 45.037 45.100 -0.809 0.000 0.769 214 G HN 0.475 nan 8.290 nan 0.000 0.547 215 Q N 0.311 120.047 119.800 -0.107 0.000 2.364 215 Q HA 0.091 4.431 4.340 -0.000 0.000 0.207 215 Q C 2.558 178.605 176.000 0.077 0.000 0.970 215 Q CA 1.126 56.877 55.803 -0.086 0.000 0.888 215 Q CB -0.256 28.264 28.738 -0.363 0.000 0.951 215 Q HN 0.521 nan 8.270 nan 0.000 0.469 216 A N -0.459 122.427 122.820 0.110 0.000 2.115 216 A HA 0.141 4.461 4.320 -0.000 0.000 0.211 216 A C 1.911 179.424 177.584 -0.118 0.000 1.169 216 A CA 0.194 52.239 52.037 0.014 0.000 0.787 216 A CB 0.099 19.006 19.000 -0.155 0.000 0.858 216 A HN 0.257 nan 8.150 nan 0.000 0.474 217 L N -1.532 119.584 121.223 -0.179 0.000 2.388 217 L HA 0.263 4.603 4.340 -0.000 0.000 0.209 217 L C -0.104 176.829 176.870 0.104 0.000 1.061 217 L CA -0.221 54.572 54.840 -0.078 0.000 0.834 217 L CB -0.412 41.622 42.059 -0.042 0.000 1.029 217 L HN 0.165 nan 8.230 nan 0.000 0.473 218 F N 1.702 121.636 119.950 -0.026 0.000 2.538 218 F HA 0.465 4.992 4.527 -0.000 0.000 0.371 218 F C 0.982 176.774 175.800 -0.015 0.000 1.087 218 F CA -1.018 56.960 58.000 -0.036 0.000 1.250 218 F CB -0.301 38.660 39.000 -0.064 0.000 1.110 218 F HN -0.158 nan 8.300 nan 0.000 0.570 219 G N 1.700 110.607 108.800 0.178 0.000 2.714 219 G HA2 0.554 4.514 3.960 -0.000 0.000 0.292 219 G HA3 0.554 4.514 3.960 -0.000 0.000 0.292 219 G C -1.653 173.307 174.900 0.099 0.000 1.308 219 G CA -0.824 44.344 45.100 0.114 0.000 0.964 219 G HN 0.375 nan 8.290 nan 0.000 0.484 220 D N -0.987 119.491 120.400 0.129 0.000 2.198 220 D HA 0.717 5.357 4.640 -0.000 0.000 0.247 220 D C 0.415 176.767 176.300 0.086 0.000 1.010 220 D CA 0.337 54.406 54.000 0.115 0.000 0.880 220 D CB 1.801 42.703 40.800 0.171 0.000 1.209 220 D HN 0.815 nan 8.370 nan 0.000 0.451 221 G N -0.965 107.862 108.800 0.045 0.000 2.355 221 G HA2 0.621 4.581 3.960 -0.000 0.000 0.296 221 G HA3 0.621 4.581 3.960 -0.000 0.000 0.296 221 G C -1.949 173.013 174.900 0.105 0.000 1.507 221 G CA -0.373 44.762 45.100 0.059 0.000 0.823 221 G HN 0.583 nan 8.290 nan 0.000 0.569 222 A N -0.195 122.751 122.820 0.210 0.000 2.486 222 A HA 0.976 5.296 4.320 -0.000 0.000 0.300 222 A C -0.027 177.658 177.584 0.169 0.000 1.048 222 A CA 0.192 52.320 52.037 0.151 0.000 0.696 222 A CB 1.737 20.789 19.000 0.087 0.000 1.278 222 A HN 2.241 nan 8.150 nan 0.000 0.405 223 S N 0.254 116.024 115.700 0.116 0.000 2.566 223 S HA 0.936 5.406 4.470 -0.000 0.000 0.298 223 S C -0.419 174.173 174.600 -0.014 0.000 1.083 223 S CA -0.144 58.065 58.200 0.016 0.000 0.978 223 S CB 1.923 65.231 63.200 0.181 0.000 1.073 223 S HN 2.282 nan 8.310 nan 0.000 0.491 224 A N 1.732 124.498 122.820 -0.089 0.000 2.455 224 A HA 0.794 5.114 4.320 -0.000 0.000 0.300 224 A C -1.208 176.281 177.584 -0.160 0.000 1.040 224 A CA -0.835 51.140 52.037 -0.103 0.000 0.697 224 A CB 0.952 19.911 19.000 -0.068 0.000 1.265 224 A HN 0.879 nan 8.150 nan 0.000 0.407 225 L N 2.144 123.248 121.223 -0.198 0.000 2.350 225 L HA 0.662 5.002 4.340 -0.000 0.000 0.260 225 L C -0.964 175.760 176.870 -0.244 0.000 1.015 225 L CA -0.926 53.780 54.840 -0.224 0.000 0.821 225 L CB 1.959 43.844 42.059 -0.290 0.000 1.370 225 L HN 0.464 nan 8.230 nan 0.000 0.416 226 I N 2.302 122.700 120.570 -0.286 0.000 2.389 226 I HA 0.461 4.631 4.170 -0.000 0.000 0.288 226 I C -0.460 175.457 176.117 -0.333 0.000 0.999 226 I CA -0.491 60.544 61.300 -0.442 0.000 1.129 226 I CB 1.970 39.491 38.000 -0.799 0.000 1.288 226 I HN 0.194 nan 8.210 nan 0.000 0.444 227 V N 5.184 124.928 119.914 -0.285 0.000 2.540 227 V HA 0.941 5.061 4.120 -0.000 0.000 0.302 227 V C 0.252 176.247 176.094 -0.164 0.000 1.035 227 V CA -0.405 61.784 62.300 -0.186 0.000 0.873 227 V CB 1.953 33.684 31.823 -0.154 0.000 0.992 227 V HN 0.955 nan 8.190 nan 0.000 0.428 228 G N 2.472 111.213 108.800 -0.097 0.000 2.703 228 G HA2 0.735 4.695 3.960 -0.000 0.000 0.294 228 G HA3 0.735 4.695 3.960 -0.000 0.000 0.294 228 G C -1.121 173.775 174.900 -0.007 0.000 1.451 228 G CA -0.017 45.050 45.100 -0.055 0.000 0.869 228 G HN 1.024 nan 8.290 nan 0.000 0.516 229 A N 0.530 123.351 122.820 0.001 0.000 2.269 229 A HA 0.745 5.065 4.320 -0.000 0.000 0.319 229 A C 0.062 177.662 177.584 0.027 0.000 1.110 229 A CA 0.049 52.098 52.037 0.021 0.000 0.847 229 A CB 0.363 19.364 19.000 0.002 0.000 1.161 229 A HN 1.228 nan 8.150 nan 0.000 0.497 230 D N -0.314 120.105 120.400 0.031 0.000 2.746 230 D HA -0.098 4.542 4.640 -0.000 0.000 0.241 230 D C -2.226 174.099 176.300 0.041 0.000 1.140 230 D CA 1.033 55.050 54.000 0.029 0.000 0.707 230 D CB -1.824 38.985 40.800 0.015 0.000 1.034 230 D HN 0.488 nan 8.370 nan 0.000 0.423 231 P HA 0.107 nan 4.420 nan 0.000 0.268 231 P C 0.759 178.087 177.300 0.046 0.000 1.205 231 P CA -0.310 62.828 63.100 0.063 0.000 0.771 231 P CB 0.769 32.505 31.700 0.060 0.000 0.858 232 I N 4.718 125.317 120.570 0.049 0.000 2.581 232 I HA 0.045 4.215 4.170 -0.000 0.000 0.285 232 I C -1.840 174.284 176.117 0.011 0.000 1.129 232 I CA -1.811 59.503 61.300 0.023 0.000 1.397 232 I CB -0.234 37.773 38.000 0.010 0.000 1.399 232 I HN 0.139 nan 8.210 nan 0.000 0.537 233 P HA -0.006 nan 4.420 nan 0.000 0.262 233 P C -0.204 177.090 177.300 -0.010 0.000 1.182 233 P CA 0.305 63.404 63.100 -0.002 0.000 0.761 233 P CB 0.455 32.154 31.700 -0.002 0.000 0.795 234 Q N 0.263 120.056 119.800 -0.012 0.000 2.284 234 Q HA -0.200 4.140 4.340 -0.000 0.000 0.205 234 Q C 0.678 176.661 176.000 -0.028 0.000 0.682 234 Q CA 1.413 57.204 55.803 -0.020 0.000 1.401 234 Q CB -2.298 26.428 28.738 -0.020 0.000 1.643 234 Q HN 0.303 nan 8.270 nan 0.000 0.717 235 V N -1.327 118.571 119.914 -0.028 0.000 2.948 235 V HA 0.137 4.257 4.120 -0.000 0.000 0.234 235 V C 0.682 176.750 176.094 -0.043 0.000 1.205 235 V CA 0.988 63.259 62.300 -0.049 0.000 1.234 235 V CB 0.427 32.214 31.823 -0.060 0.000 1.020 235 V HN 0.209 nan 8.190 nan 0.000 0.491 236 E N 0.508 120.707 120.200 -0.001 0.000 2.227 236 E HA 0.662 5.012 4.350 -0.000 0.000 0.268 236 E C -0.401 176.227 176.600 0.046 0.000 0.990 236 E CA -0.293 56.142 56.400 0.057 0.000 0.856 236 E CB 1.471 31.255 29.700 0.141 0.000 1.159 236 E HN 0.303 nan 8.360 nan 0.000 0.401 237 K N 0.628 121.064 120.400 0.060 0.000 2.545 237 K HA 0.668 4.988 4.320 -0.000 0.000 0.252 237 K C -0.765 175.838 176.600 0.005 0.000 0.948 237 K CA -0.536 55.760 56.287 0.016 0.000 0.827 237 K CB 1.660 34.156 32.500 -0.006 0.000 1.128 237 K HN 0.599 nan 8.250 nan 0.000 0.429 238 A N 0.451 123.259 122.820 -0.020 0.000 2.316 238 A HA 0.578 4.898 4.320 -0.000 0.000 0.284 238 A C 1.275 178.778 177.584 -0.135 0.000 1.115 238 A CA 0.101 52.112 52.037 -0.044 0.000 0.812 238 A CB -0.073 18.914 19.000 -0.022 0.000 1.064 238 A HN 1.699 nan 8.150 nan 0.000 0.489 239 C N -1.121 118.057 119.300 -0.204 0.000 3.270 239 C HA 0.728 5.188 4.460 -0.000 0.000 0.369 239 C C 0.003 174.434 174.990 -0.931 0.000 1.326 239 C CA -0.539 58.160 59.018 -0.531 0.000 1.846 239 C CB -1.401 26.030 27.740 -0.515 0.000 2.534 239 C HN 0.538 nan 8.230 nan 0.000 0.649 240 F N 0.885 120.811 119.950 -0.040 0.000 2.654 240 F HA 0.552 5.079 4.527 -0.000 0.000 0.308 240 F C -0.564 175.217 175.800 -0.032 0.000 1.108 240 F CA -0.556 57.430 58.000 -0.023 0.000 0.957 240 F CB 1.169 40.170 39.000 0.002 0.000 1.309 240 F HN -0.021 nan 8.300 nan 0.000 0.446 241 E N 2.162 122.452 120.200 0.151 0.000 2.199 241 E HA 0.550 4.900 4.350 -0.000 0.000 0.269 241 E C -1.116 175.464 176.600 -0.034 0.000 0.899 241 E CA -0.739 55.675 56.400 0.023 0.000 0.772 241 E CB 2.755 32.402 29.700 -0.089 0.000 1.155 241 E HN 0.422 nan 8.360 nan 0.000 0.408 242 I N 3.497 124.056 120.570 -0.019 0.000 2.281 242 I HA 0.043 4.212 4.170 -0.000 0.000 0.293 242 I C 0.988 177.075 176.117 -0.050 0.000 1.085 242 I CA -0.183 61.095 61.300 -0.036 0.000 1.257 242 I CB 0.635 38.630 38.000 -0.008 0.000 1.430 242 I HN 0.420 nan 8.210 nan 0.000 0.489 243 V N 5.714 125.529 119.914 -0.164 0.000 2.379 243 V HA -0.006 4.114 4.120 -0.000 0.000 0.243 243 V C 0.177 176.406 176.094 0.226 0.000 1.035 243 V CA 0.892 63.079 62.300 -0.189 0.000 1.035 243 V CB -0.149 31.441 31.823 -0.389 0.000 0.673 243 V HN 0.820 nan 8.190 nan 0.000 0.457 244 W N -0.345 120.917 121.300 -0.064 0.000 3.363 244 W HA 0.532 5.191 4.660 -0.000 0.000 0.306 244 W C -0.865 175.592 176.519 -0.104 0.000 1.253 244 W CA -0.043 57.287 57.345 -0.025 0.000 1.195 244 W CB 1.564 31.041 29.460 0.028 0.000 1.366 244 W HN 0.037 nan 8.180 nan 0.000 0.551 245 T N 1.456 115.603 114.554 -0.679 0.000 2.864 245 T HA 0.925 5.275 4.350 -0.000 0.000 0.299 245 T C -1.007 173.001 174.700 -1.153 0.000 1.166 245 T CA -0.410 61.289 62.100 -0.669 0.000 1.007 245 T CB 1.647 70.294 68.868 -0.367 0.000 1.219 245 T HN 1.333 nan 8.240 nan 0.000 0.506 246 A N 0.871 123.277 122.820 -0.690 0.000 2.606 246 A HA 0.835 5.155 4.320 -0.000 0.000 0.293 246 A C -1.411 176.033 177.584 -0.234 0.000 1.082 246 A CA -0.839 50.893 52.037 -0.509 0.000 0.685 246 A CB 2.057 20.814 19.000 -0.405 0.000 1.284 246 A HN 1.011 nan 8.150 nan 0.000 0.408 247 Q N 0.269 119.965 119.800 -0.172 0.000 2.315 247 Q HA 0.672 5.012 4.340 -0.000 0.000 0.273 247 Q C -1.507 174.431 176.000 -0.103 0.000 1.053 247 Q CA -0.309 55.410 55.803 -0.140 0.000 0.817 247 Q CB 2.417 31.053 28.738 -0.171 0.000 1.326 247 Q HN 0.922 nan 8.270 nan 0.000 0.423 248 T N 1.285 115.787 114.554 -0.086 0.000 2.868 248 T HA 0.588 4.938 4.350 -0.000 0.000 0.306 248 T C -1.656 173.001 174.700 -0.071 0.000 1.224 248 T CA -0.338 61.728 62.100 -0.056 0.000 1.012 248 T CB 1.711 70.579 68.868 -0.000 0.000 1.221 248 T HN 0.330 nan 8.240 nan 0.000 0.499 249 V N 3.213 123.095 119.914 -0.054 0.000 2.459 249 V HA 0.498 4.618 4.120 -0.000 0.000 0.295 249 V C 0.073 176.155 176.094 -0.020 0.000 1.029 249 V CA -0.766 61.505 62.300 -0.048 0.000 0.874 249 V CB 1.802 33.596 31.823 -0.047 0.000 0.985 249 V HN 0.776 nan 8.190 nan 0.000 0.438 250 V N 8.115 128.021 119.914 -0.013 0.000 2.508 250 V HA 0.194 4.314 4.120 -0.000 0.000 0.281 250 V C -1.632 174.460 176.094 -0.004 0.000 1.041 250 V CA -1.262 61.034 62.300 -0.007 0.000 1.016 250 V CB 1.086 32.902 31.823 -0.013 0.000 0.984 250 V HN 0.783 nan 8.190 nan 0.000 0.478 251 P HA 0.047 nan 4.420 nan 0.000 0.267 251 P C 0.314 177.617 177.300 0.004 0.000 1.200 251 P CA 1.042 64.143 63.100 0.002 0.000 0.772 251 P CB 0.079 31.781 31.700 0.003 0.000 0.855 252 N N 0.404 119.108 118.700 0.006 0.000 2.705 252 N HA -0.178 4.562 4.740 -0.000 0.000 0.255 252 N C 0.386 175.903 175.510 0.012 0.000 1.008 252 N CA 1.024 54.079 53.050 0.009 0.000 0.742 252 N CB -2.739 35.753 38.487 0.008 0.000 0.906 252 N HN 0.716 nan 8.380 nan 0.000 0.541 253 S N -3.153 112.556 115.700 0.015 0.000 3.082 253 S HA 0.229 4.699 4.470 -0.000 0.000 0.253 253 S C 0.823 175.443 174.600 0.032 0.000 0.961 253 S CA 0.812 59.025 58.200 0.021 0.000 1.129 253 S CB 0.357 63.566 63.200 0.014 0.000 1.083 253 S HN 0.666 nan 8.310 nan 0.000 0.605 254 E N 1.980 122.199 120.200 0.032 0.000 2.171 254 E HA -0.116 4.233 4.350 -0.000 0.000 0.197 254 E C 1.753 178.386 176.600 0.055 0.000 0.997 254 E CA 1.563 57.988 56.400 0.041 0.000 0.810 254 E CB -0.657 29.064 29.700 0.034 0.000 0.738 254 E HN 0.700 nan 8.360 nan 0.000 0.467 255 G N -0.389 108.442 108.800 0.051 0.000 2.920 255 G HA2 0.039 3.999 3.960 -0.000 0.000 0.208 255 G HA3 0.039 3.999 3.960 -0.000 0.000 0.208 255 G C 1.407 176.352 174.900 0.075 0.000 1.159 255 G CA 0.441 45.578 45.100 0.062 0.000 0.784 255 G HN 0.354 nan 8.290 nan 0.000 0.535 256 A N 0.413 123.274 122.820 0.069 0.000 1.883 256 A HA 0.209 4.529 4.320 -0.000 0.000 0.217 256 A C 0.984 178.634 177.584 0.110 0.000 1.186 256 A CA 0.748 52.831 52.037 0.076 0.000 0.624 256 A CB -0.096 18.938 19.000 0.057 0.000 0.822 256 A HN 0.340 nan 8.150 nan 0.000 0.444 257 I N -1.737 118.906 120.570 0.121 0.000 2.512 257 I HA 0.594 4.764 4.170 -0.000 0.000 0.287 257 I C 0.019 176.225 176.117 0.149 0.000 1.069 257 I CA -0.328 61.066 61.300 0.156 0.000 1.056 257 I CB 2.180 40.274 38.000 0.157 0.000 1.229 257 I HN 0.261 nan 8.210 nan 0.000 0.429 258 G N 3.201 112.106 108.800 0.175 0.000 2.623 258 G HA2 0.783 4.743 3.960 -0.000 0.000 0.290 258 G HA3 0.783 4.743 3.960 -0.000 0.000 0.290 258 G C -1.526 173.487 174.900 0.189 0.000 1.437 258 G CA -0.634 44.556 45.100 0.151 0.000 0.798 258 G HN 0.819 nan 8.290 nan 0.000 0.488 259 G N -0.745 108.143 108.800 0.145 0.000 2.690 259 G HA2 0.702 4.662 3.960 -0.000 0.000 0.291 259 G HA3 0.702 4.662 3.960 -0.000 0.000 0.291 259 G C -1.611 173.351 174.900 0.103 0.000 1.403 259 G CA -0.767 44.429 45.100 0.162 0.000 0.864 259 G HN 0.549 nan 8.290 nan 0.000 0.480 260 K N 0.314 120.768 120.400 0.091 0.000 2.513 260 K HA 0.482 4.801 4.320 -0.000 0.000 0.251 260 K C -1.183 175.443 176.600 0.043 0.000 0.939 260 K CA -0.775 55.544 56.287 0.054 0.000 0.793 260 K CB 3.150 35.672 32.500 0.036 0.000 1.241 260 K HN 0.255 nan 8.250 nan 0.000 0.431 261 V N 4.841 124.775 119.914 0.033 0.000 2.368 261 V HA 0.333 4.453 4.120 -0.000 0.000 0.266 261 V C 0.168 176.267 176.094 0.008 0.000 1.045 261 V CA -0.320 61.994 62.300 0.024 0.000 0.899 261 V CB 0.261 32.097 31.823 0.021 0.000 1.006 261 V HN 0.631 nan 8.190 nan 0.000 0.470 262 R N 2.926 123.425 120.500 -0.002 0.000 2.987 262 R HA 0.449 4.789 4.340 -0.000 0.000 0.248 262 R C 0.889 177.177 176.300 -0.020 0.000 1.264 262 R CA -0.871 55.220 56.100 -0.015 0.000 1.026 262 R CB 0.779 31.062 30.300 -0.028 0.000 1.286 262 R HN 0.560 nan 8.270 nan 0.000 0.483 263 E N 0.623 120.808 120.200 -0.026 0.000 2.265 263 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 263 E C 1.308 177.888 176.600 -0.034 0.000 0.996 263 E CA 1.332 57.717 56.400 -0.025 0.000 0.832 263 E CB 0.098 29.784 29.700 -0.024 0.000 0.756 263 E HN 0.346 nan 8.360 nan 0.000 0.491 264 V N -3.140 116.741 119.914 -0.055 0.000 3.514 264 V HA 0.425 4.545 4.120 -0.000 0.000 0.301 264 V C 0.768 176.829 176.094 -0.056 0.000 1.346 264 V CA 0.162 62.415 62.300 -0.078 0.000 1.156 264 V CB -0.638 31.093 31.823 -0.153 0.000 1.029 264 V HN 0.244 nan 8.190 nan 0.000 0.428 265 G N 0.688 109.474 108.800 -0.023 0.000 2.548 265 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.208 265 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.208 265 G C -0.898 174.014 174.900 0.020 0.000 1.308 265 G CA -0.256 44.850 45.100 0.011 0.000 0.924 265 G HN 0.894 nan 8.290 nan 0.000 0.540 266 L N 1.848 123.110 121.223 0.065 0.000 2.278 266 L HA 0.665 5.004 4.340 -0.000 0.000 0.287 266 L C 1.248 178.205 176.870 0.146 0.000 1.072 266 L CA 0.646 55.545 54.840 0.100 0.000 0.819 266 L CB 0.544 42.677 42.059 0.123 0.000 1.176 266 L HN 1.251 nan 8.230 nan 0.000 0.435 267 T N 2.158 116.768 114.554 0.093 0.000 2.929 267 T HA 0.768 5.117 4.350 -0.000 0.000 0.284 267 T C -0.363 174.455 174.700 0.197 0.000 1.014 267 T CA -0.595 61.529 62.100 0.040 0.000 1.051 267 T CB 1.291 70.097 68.868 -0.103 0.000 1.028 267 T HN 0.451 nan 8.240 nan 0.000 0.485 268 F N -2.198 117.808 119.950 0.094 0.000 2.626 268 F HA 0.867 5.394 4.527 -0.000 0.000 0.311 268 F C -0.564 175.327 175.800 0.151 0.000 1.088 268 F CA -1.379 56.701 58.000 0.133 0.000 0.949 268 F CB 0.984 40.103 39.000 0.197 0.000 1.322 268 F HN 0.856 nan 8.300 nan 0.000 0.461 269 Q N 2.059 122.043 119.800 0.308 0.000 2.375 269 Q HA 0.857 5.197 4.340 -0.000 0.000 0.271 269 Q C -2.098 174.078 176.000 0.293 0.000 1.074 269 Q CA -0.910 55.021 55.803 0.212 0.000 0.808 269 Q CB 2.382 31.208 28.738 0.147 0.000 1.327 269 Q HN 0.899 nan 8.270 nan 0.000 0.441 270 L N 1.452 122.823 121.223 0.246 0.000 2.470 270 L HA 0.568 4.908 4.340 -0.000 0.000 0.268 270 L C -0.531 176.426 176.870 0.145 0.000 0.964 270 L CA -0.882 54.095 54.840 0.228 0.000 0.839 270 L CB 2.625 44.861 42.059 0.294 0.000 1.276 270 L HN 0.646 nan 8.230 nan 0.000 0.403 271 K N 0.848 121.316 120.400 0.113 0.000 2.138 271 K HA 0.383 4.703 4.320 -0.000 0.000 0.263 271 K C 0.990 177.626 176.600 0.061 0.000 0.965 271 K CA -0.395 55.937 56.287 0.075 0.000 0.868 271 K CB 2.092 34.628 32.500 0.059 0.000 1.083 271 K HN 0.776 nan 8.250 nan 0.000 0.443 272 G N 1.276 110.104 108.800 0.045 0.000 2.498 272 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 272 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 272 G C 1.200 176.112 174.900 0.019 0.000 1.119 272 G CA 0.961 46.081 45.100 0.033 0.000 0.766 272 G HN 0.661 nan 8.290 nan 0.000 0.552 273 A N 0.075 122.906 122.820 0.018 0.000 2.168 273 A HA 0.248 4.568 4.320 -0.000 0.000 0.215 273 A C 2.438 180.017 177.584 -0.008 0.000 1.152 273 A CA 1.088 53.127 52.037 0.004 0.000 0.716 273 A CB -0.206 18.798 19.000 0.006 0.000 0.794 273 A HN 0.209 nan 8.150 nan 0.000 0.465 274 V N 0.771 120.687 119.914 0.002 0.000 2.250 274 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 274 V C 0.050 176.102 176.094 -0.069 0.000 1.060 274 V CA 2.778 65.067 62.300 -0.019 0.000 1.030 274 V CB -1.520 30.314 31.823 0.018 0.000 0.643 274 V HN 0.389 nan 8.190 nan 0.000 0.445 275 P HA -0.129 nan 4.420 nan 0.000 0.215 275 P C 1.228 178.472 177.300 -0.093 0.000 1.153 275 P CA 1.633 64.683 63.100 -0.083 0.000 0.853 275 P CB -0.085 31.587 31.700 -0.047 0.000 0.788 276 D N -0.760 119.603 120.400 -0.062 0.000 2.097 276 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 276 D C 2.109 178.369 176.300 -0.068 0.000 0.984 276 D CA 1.036 55.004 54.000 -0.054 0.000 0.826 276 D CB -0.708 40.073 40.800 -0.032 0.000 0.973 276 D HN 0.173 nan 8.370 nan 0.000 0.460 277 L N 0.696 121.878 121.223 -0.068 0.000 2.012 277 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 277 L C 2.627 179.427 176.870 -0.117 0.000 1.073 277 L CA 0.870 55.667 54.840 -0.071 0.000 0.748 277 L CB -0.336 41.691 42.059 -0.054 0.000 0.891 277 L HN 0.011 nan 8.230 nan 0.000 0.431 278 I N -0.456 119.998 120.570 -0.194 0.000 2.163 278 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 278 I C 2.797 178.765 176.117 -0.249 0.000 1.081 278 I CA 1.613 62.719 61.300 -0.324 0.000 1.353 278 I CB -0.410 37.218 38.000 -0.620 0.000 1.054 278 I HN 0.344 nan 8.210 nan 0.000 0.407 279 S N 1.418 117.002 115.700 -0.193 0.000 2.419 279 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 279 S C 2.090 176.646 174.600 -0.074 0.000 1.016 279 S CA 0.903 59.028 58.200 -0.126 0.000 0.974 279 S CB -0.518 62.627 63.200 -0.093 0.000 0.786 279 S HN 0.414 nan 8.310 nan 0.000 0.492 280 A N 1.643 124.424 122.820 -0.065 0.000 2.119 280 A HA 0.187 4.507 4.320 -0.000 0.000 0.216 280 A C 1.666 179.238 177.584 -0.021 0.000 1.152 280 A CA 1.078 53.096 52.037 -0.031 0.000 0.708 280 A CB -0.456 18.528 19.000 -0.027 0.000 0.805 280 A HN 0.634 nan 8.150 nan 0.000 0.460 281 N N -1.562 117.113 118.700 -0.041 0.000 2.181 281 N HA 0.251 4.990 4.740 -0.000 0.000 0.207 281 N C 1.143 176.642 175.510 -0.017 0.000 1.182 281 N CA -0.057 52.982 53.050 -0.019 0.000 0.893 281 N CB 0.206 38.680 38.487 -0.021 0.000 1.032 281 N HN 0.427 nan 8.380 nan 0.000 0.513 282 I N 0.832 121.364 120.570 -0.063 0.000 2.315 282 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 282 I C 2.208 178.328 176.117 0.006 0.000 1.117 282 I CA 1.287 62.530 61.300 -0.095 0.000 1.404 282 I CB 0.275 38.157 38.000 -0.196 0.000 1.071 282 I HN 0.081 nan 8.210 nan 0.000 0.419 283 E N 1.331 121.563 120.200 0.052 0.000 2.085 283 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 283 E C 1.819 178.503 176.600 0.140 0.000 0.994 283 E CA 1.780 58.258 56.400 0.131 0.000 0.801 283 E CB -0.218 29.588 29.700 0.177 0.000 0.743 283 E HN 0.436 nan 8.360 nan 0.000 0.453 284 N N -0.325 118.442 118.700 0.111 0.000 2.188 284 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 284 N C 1.792 177.379 175.510 0.129 0.000 1.018 284 N CA 1.294 54.414 53.050 0.116 0.000 0.858 284 N CB -0.725 37.815 38.487 0.088 0.000 0.989 284 N HN 0.280 nan 8.380 nan 0.000 0.426 285 C N 0.857 120.242 119.300 0.142 0.000 2.429 285 C HA -0.017 4.443 4.460 -0.000 0.000 0.277 285 C C 2.741 177.851 174.990 0.200 0.000 1.262 285 C CA 0.479 59.630 59.018 0.222 0.000 1.733 285 C CB -0.723 27.225 27.740 0.348 0.000 2.010 285 C HN 0.416 nan 8.230 nan 0.000 0.483 286 M N 0.404 120.080 119.600 0.126 0.000 2.086 286 M HA -0.100 4.380 4.480 -0.000 0.000 0.261 286 M C 2.240 178.573 176.300 0.055 0.000 1.067 286 M CA 1.579 56.833 55.300 -0.077 0.000 1.116 286 M CB -1.507 30.672 32.600 -0.700 0.000 1.348 286 M HN 0.259 nan 8.290 nan 0.000 0.407 287 V N 0.230 120.253 119.914 0.182 0.000 2.343 287 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 287 V C 2.182 178.340 176.094 0.105 0.000 1.051 287 V CA 1.763 64.225 62.300 0.270 0.000 1.036 287 V CB -0.842 31.131 31.823 0.251 0.000 0.654 287 V HN 0.473 nan 8.190 nan 0.000 0.451 288 E N 0.051 120.285 120.200 0.058 0.000 2.153 288 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 288 E C 2.227 178.644 176.600 -0.306 0.000 0.988 288 E CA 1.269 57.658 56.400 -0.018 0.000 0.811 288 E CB -0.264 29.503 29.700 0.112 0.000 0.746 288 E HN 0.629 nan 8.360 nan 0.000 0.466 289 A N -0.140 122.450 122.820 -0.384 0.000 1.903 289 A HA -0.017 4.303 4.320 -0.000 0.000 0.213 289 A C 1.497 178.487 177.584 -0.990 0.000 1.185 289 A CA 0.732 52.150 52.037 -1.032 0.000 0.628 289 A CB -0.136 18.472 19.000 -0.653 0.000 0.830 289 A HN 0.183 nan 8.150 nan 0.000 0.446 290 F N -0.341 119.493 119.950 -0.193 0.000 2.721 290 F HA 0.152 4.679 4.527 -0.000 0.000 0.301 290 F C 2.325 178.129 175.800 0.006 0.000 1.096 290 F CA 0.480 58.505 58.000 0.042 0.000 1.308 290 F CB 0.107 39.239 39.000 0.219 0.000 1.086 290 F HN 0.053 nan 8.300 nan 0.000 0.587 291 S N 0.415 116.142 115.700 0.046 0.000 2.383 291 S HA -0.256 4.214 4.470 -0.000 0.000 0.229 291 S C 2.138 176.664 174.600 -0.124 0.000 1.030 291 S CA 1.623 59.829 58.200 0.010 0.000 1.002 291 S CB -0.479 62.711 63.200 -0.017 0.000 0.829 291 S HN 0.609 nan 8.310 nan 0.000 0.467 292 Q N -0.134 119.440 119.800 -0.377 0.000 2.364 292 Q HA 0.004 4.344 4.340 -0.000 0.000 0.207 292 Q C 0.792 176.463 176.000 -0.549 0.000 0.970 292 Q CA 1.131 56.608 55.803 -0.543 0.000 0.888 292 Q CB -0.433 27.793 28.738 -0.853 0.000 0.951 292 Q HN 0.605 nan 8.270 nan 0.000 0.469 293 F N 0.454 120.378 119.950 -0.043 0.000 2.639 293 F HA 0.341 4.868 4.527 -0.000 0.000 0.302 293 F C 1.094 176.929 175.800 0.059 0.000 1.097 293 F CA 0.137 58.148 58.000 0.018 0.000 1.294 293 F CB 0.719 39.755 39.000 0.059 0.000 1.027 293 F HN 0.056 nan 8.300 nan 0.000 0.550 294 K N 1.219 121.708 120.400 0.149 0.000 3.071 294 K HA -0.237 4.083 4.320 -0.000 0.000 0.265 294 K C -0.291 176.386 176.600 0.130 0.000 1.060 294 K CA 1.431 57.783 56.287 0.108 0.000 0.767 294 K CB -3.140 29.407 32.500 0.078 0.000 1.241 294 K HN 0.537 nan 8.250 nan 0.000 0.486 295 I N 0.654 121.351 120.570 0.212 0.000 2.378 295 I HA 0.419 4.588 4.170 -0.000 0.000 0.291 295 I C 1.250 177.435 176.117 0.113 0.000 0.992 295 I CA -0.085 61.314 61.300 0.165 0.000 1.154 295 I CB 2.291 40.426 38.000 0.225 0.000 1.315 295 I HN 0.414 nan 8.210 nan 0.000 0.448 296 S N 1.532 117.131 115.700 -0.167 0.000 2.649 296 S HA 0.126 4.596 4.470 -0.000 0.000 0.246 296 S C 0.152 174.132 174.600 -1.034 0.000 1.057 296 S CA -0.349 57.504 58.200 -0.579 0.000 1.051 296 S CB 0.272 63.282 63.200 -0.317 0.000 1.018 296 S HN 0.603 nan 8.310 nan 0.000 0.569 297 D N 1.156 121.228 120.400 -0.547 0.000 2.428 297 D HA 0.283 4.923 4.640 -0.000 0.000 0.221 297 D C 0.046 176.261 176.300 -0.141 0.000 1.123 297 D CA -0.716 53.041 54.000 -0.406 0.000 0.869 297 D CB 0.287 40.983 40.800 -0.172 0.000 1.032 297 D HN 0.429 nan 8.370 nan 0.000 0.506 298 W N 2.588 123.915 121.300 0.046 0.000 2.468 298 W HA -0.055 4.605 4.660 -0.000 0.000 0.262 298 W C 1.485 178.142 176.519 0.229 0.000 1.241 298 W CA -0.285 57.146 57.345 0.144 0.000 1.232 298 W CB -0.103 29.541 29.460 0.308 0.000 1.124 298 W HN 0.384 nan 8.180 nan 0.000 0.597 299 N N 0.400 119.272 118.700 0.286 0.000 2.467 299 N HA -0.039 4.700 4.740 -0.000 0.000 0.184 299 N C 1.165 176.782 175.510 0.178 0.000 1.106 299 N CA 0.429 53.607 53.050 0.214 0.000 0.892 299 N CB -0.036 38.512 38.487 0.101 0.000 0.969 299 N HN 0.113 nan 8.380 nan 0.000 0.454 300 K N 0.320 120.804 120.400 0.141 0.000 2.417 300 K HA 0.178 4.498 4.320 -0.000 0.000 0.196 300 K C -0.294 176.358 176.600 0.086 0.000 1.023 300 K CA 0.272 56.613 56.287 0.091 0.000 1.122 300 K CB 0.414 32.938 32.500 0.039 0.000 0.850 300 K HN 0.129 nan 8.250 nan 0.000 0.521 301 L N 0.715 122.008 121.223 0.117 0.000 2.319 301 L HA 0.477 4.816 4.340 -0.000 0.000 0.267 301 L C -0.160 176.803 176.870 0.156 0.000 1.011 301 L CA -1.572 53.249 54.840 -0.033 0.000 0.818 301 L CB 0.950 42.780 42.059 -0.381 0.000 1.316 301 L HN -0.070 nan 8.230 nan 0.000 0.432 302 F N -1.362 118.610 119.950 0.037 0.000 2.377 302 F HA 0.655 5.181 4.527 -0.000 0.000 0.328 302 F C -1.002 174.823 175.800 0.041 0.000 1.094 302 F CA -0.944 57.139 58.000 0.138 0.000 1.093 302 F CB 0.533 39.599 39.000 0.110 0.000 1.214 302 F HN 0.198 nan 8.300 nan 0.000 0.518 303 W N 1.878 123.291 121.300 0.187 0.000 2.689 303 W HA 0.710 5.370 4.660 -0.000 0.000 0.340 303 W C -1.567 175.030 176.519 0.130 0.000 1.060 303 W CA -1.039 56.359 57.345 0.089 0.000 1.218 303 W CB 2.231 31.753 29.460 0.102 0.000 1.410 303 W HN 0.395 nan 8.180 nan 0.000 0.528 304 V N 3.875 123.947 119.914 0.263 0.000 2.532 304 V HA 0.451 4.571 4.120 -0.000 0.000 0.294 304 V C -0.987 175.236 176.094 0.214 0.000 1.036 304 V CA -0.918 61.496 62.300 0.191 0.000 0.876 304 V CB 1.387 33.244 31.823 0.056 0.000 1.012 304 V HN 0.294 nan 8.190 nan 0.000 0.432 305 V N 3.306 123.375 119.914 0.258 0.000 2.540 305 V HA 0.403 4.523 4.120 -0.000 0.000 0.302 305 V C -0.151 176.027 176.094 0.140 0.000 1.035 305 V CA -0.987 61.467 62.300 0.257 0.000 0.873 305 V CB 1.882 33.939 31.823 0.391 0.000 0.992 305 V HN 0.970 nan 8.190 nan 0.000 0.428 306 H N 7.699 126.726 119.070 -0.071 0.000 3.107 306 H HA 0.122 4.678 4.556 -0.000 0.000 0.301 306 H C -2.019 173.384 175.328 0.125 0.000 0.981 306 H CA -1.230 54.792 56.048 -0.043 0.000 1.443 306 H CB 1.017 30.684 29.762 -0.158 0.000 1.479 306 H HN 0.386 nan 8.280 nan 0.000 0.564 307 P HA 0.087 nan 4.420 nan 0.000 0.220 307 P C 0.903 177.979 177.300 -0.374 0.000 1.806 307 P CA 0.150 63.098 63.100 -0.253 0.000 0.976 307 P CB 0.029 31.653 31.700 -0.126 0.000 1.952 308 G N 1.083 109.687 108.800 -0.327 0.000 2.442 308 G HA2 0.077 4.037 3.960 -0.000 0.000 0.219 308 G HA3 0.077 4.037 3.960 -0.000 0.000 0.219 308 G C 0.702 175.632 174.900 0.051 0.000 1.141 308 G CA 0.622 45.695 45.100 -0.045 0.000 0.763 308 G HN 0.643 nan 8.290 nan 0.000 0.554 309 G N -2.323 106.495 108.800 0.030 0.000 2.579 309 G HA2 0.399 4.359 3.960 -0.000 0.000 0.292 309 G HA3 0.399 4.359 3.960 -0.000 0.000 0.292 309 G C 0.247 175.156 174.900 0.015 0.000 1.484 309 G CA 0.025 45.143 45.100 0.031 0.000 0.813 309 G HN 0.078 nan 8.290 nan 0.000 0.515 310 R N 0.282 120.785 120.500 0.005 0.000 2.083 310 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 310 R C 2.769 179.068 176.300 -0.001 0.000 1.137 310 R CA 2.548 58.648 56.100 -0.000 0.000 0.951 310 R CB -0.436 29.859 30.300 -0.009 0.000 0.851 310 R HN 0.670 nan 8.270 nan 0.000 0.434 311 A N 1.240 124.059 122.820 -0.003 0.000 1.917 311 A HA -0.189 4.130 4.320 -0.000 0.000 0.219 311 A C 2.203 179.775 177.584 -0.019 0.000 1.182 311 A CA 1.720 53.751 52.037 -0.010 0.000 0.633 311 A CB -0.594 18.402 19.000 -0.007 0.000 0.819 311 A HN 0.395 nan 8.150 nan 0.000 0.448 312 I N -0.379 120.182 120.570 -0.015 0.000 2.163 312 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 312 I C 2.423 178.529 176.117 -0.017 0.000 1.085 312 I CA 1.343 62.620 61.300 -0.039 0.000 1.347 312 I CB -0.440 37.548 38.000 -0.020 0.000 1.044 312 I HN 0.312 nan 8.210 nan 0.000 0.408 313 L N 0.209 121.443 121.223 0.019 0.000 2.046 313 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 313 L C 2.221 179.082 176.870 -0.015 0.000 1.077 313 L CA 1.295 56.150 54.840 0.024 0.000 0.747 313 L CB -0.811 41.267 42.059 0.033 0.000 0.896 313 L HN 0.263 nan 8.230 nan 0.000 0.432 314 D N -0.226 120.163 120.400 -0.018 0.000 2.117 314 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 314 D C 2.399 178.676 176.300 -0.038 0.000 0.987 314 D CA 0.930 54.913 54.000 -0.028 0.000 0.829 314 D CB -0.161 40.627 40.800 -0.021 0.000 0.961 314 D HN 0.123 nan 8.370 nan 0.000 0.460 315 R N 0.486 120.961 120.500 -0.042 0.000 2.092 315 R HA -0.009 4.331 4.340 -0.000 0.000 0.231 315 R C 2.414 178.677 176.300 -0.062 0.000 1.119 315 R CA 0.286 56.356 56.100 -0.050 0.000 0.970 315 R CB -1.007 29.258 30.300 -0.059 0.000 0.864 315 R HN 0.183 nan 8.270 nan 0.000 0.440 316 V N 1.303 121.174 119.914 -0.072 0.000 2.358 316 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 316 V C 2.472 178.498 176.094 -0.113 0.000 1.047 316 V CA 1.843 64.092 62.300 -0.085 0.000 1.035 316 V CB -0.446 31.342 31.823 -0.058 0.000 0.658 316 V HN 0.391 nan 8.190 nan 0.000 0.452 317 E N 0.475 120.604 120.200 -0.119 0.000 2.051 317 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 317 E C 2.207 178.753 176.600 -0.090 0.000 0.991 317 E CA 1.541 57.855 56.400 -0.144 0.000 0.799 317 E CB -0.232 29.403 29.700 -0.109 0.000 0.748 317 E HN 0.547 nan 8.360 nan 0.000 0.449 318 A N 1.267 124.053 122.820 -0.058 0.000 1.855 318 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 318 A C 2.137 179.712 177.584 -0.016 0.000 1.191 318 A CA 1.912 53.929 52.037 -0.033 0.000 0.613 318 A CB -0.546 18.438 19.000 -0.027 0.000 0.829 318 A HN 0.192 nan 8.150 nan 0.000 0.442 319 K N 0.191 120.581 120.400 -0.016 0.000 2.063 319 K HA -0.042 4.278 4.320 -0.000 0.000 0.208 319 K C 1.362 177.995 176.600 0.055 0.000 1.048 319 K CA 1.674 57.967 56.287 0.011 0.000 0.928 319 K CB -0.538 31.960 32.500 -0.002 0.000 0.713 319 K HN 0.453 nan 8.250 nan 0.000 0.442 320 L N -0.441 120.813 121.223 0.052 0.000 2.592 320 L HA 0.165 4.504 4.340 -0.000 0.000 0.227 320 L C 0.716 177.668 176.870 0.138 0.000 1.127 320 L CA 0.392 55.333 54.840 0.169 0.000 0.884 320 L CB -1.204 40.950 42.059 0.158 0.000 1.065 320 L HN 0.511 nan 8.230 nan 0.000 0.457 321 N N 0.833 119.557 118.700 0.040 0.000 2.727 321 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 321 N C 0.129 175.635 175.510 -0.006 0.000 1.048 321 N CA 0.887 53.944 53.050 0.013 0.000 0.714 321 N CB -2.598 35.902 38.487 0.022 0.000 0.959 321 N HN 0.310 nan 8.380 nan 0.000 0.544 322 L N 0.184 121.366 121.223 -0.069 0.000 2.397 322 L HA 0.374 4.714 4.340 -0.000 0.000 0.271 322 L C 0.914 177.732 176.870 -0.086 0.000 1.148 322 L CA -0.639 54.125 54.840 -0.127 0.000 0.825 322 L CB 0.704 42.547 42.059 -0.360 0.000 1.117 322 L HN 0.706 nan 8.230 nan 0.000 0.456 323 D N 2.470 122.840 120.400 -0.049 0.000 2.362 323 D HA 0.090 4.730 4.640 -0.000 0.000 0.242 323 D C -2.013 174.266 176.300 -0.036 0.000 1.132 323 D CA -1.611 52.373 54.000 -0.027 0.000 0.907 323 D CB 0.435 41.235 40.800 -0.000 0.000 1.195 323 D HN 0.207 nan 8.370 nan 0.000 0.429 324 P HA -0.170 nan 4.420 nan 0.000 0.223 324 P C 1.019 178.318 177.300 -0.001 0.000 1.140 324 P CA 1.651 64.742 63.100 -0.015 0.000 0.783 324 P CB -0.065 31.632 31.700 -0.006 0.000 0.759 325 T N -5.033 109.527 114.554 0.009 0.000 3.051 325 T HA 0.072 4.422 4.350 -0.000 0.000 0.255 325 T C 1.626 176.357 174.700 0.052 0.000 1.085 325 T CA 0.155 62.274 62.100 0.032 0.000 1.109 325 T CB -0.288 68.605 68.868 0.042 0.000 0.921 325 T HN -0.077 nan 8.240 nan 0.000 0.488 326 K N 2.054 122.469 120.400 0.026 0.000 2.063 326 K HA 0.107 4.427 4.320 -0.000 0.000 0.208 326 K C 1.822 178.473 176.600 0.086 0.000 1.048 326 K CA 0.943 57.259 56.287 0.049 0.000 0.928 326 K CB -0.808 31.596 32.500 -0.159 0.000 0.713 326 K HN 0.430 nan 8.250 nan 0.000 0.442 327 L N 1.093 122.331 121.223 0.025 0.000 2.653 327 L HA 0.181 4.521 4.340 -0.000 0.000 0.232 327 L C 1.811 178.737 176.870 0.095 0.000 1.169 327 L CA -0.250 54.632 54.840 0.071 0.000 0.951 327 L CB -0.295 41.777 42.059 0.020 0.000 1.181 327 L HN 0.018 nan 8.230 nan 0.000 0.460 328 I N 1.042 121.668 120.570 0.093 0.000 2.127 328 I HA -0.200 3.970 4.170 -0.000 0.000 0.241 328 I C -0.189 176.011 176.117 0.137 0.000 1.075 328 I CA 1.606 62.963 61.300 0.095 0.000 1.334 328 I CB -1.078 36.961 38.000 0.065 0.000 1.040 328 I HN 0.253 nan 8.210 nan 0.000 0.405 329 P HA -0.117 nan 4.420 nan 0.000 0.217 329 P C 1.643 179.078 177.300 0.224 0.000 1.150 329 P CA 1.511 64.723 63.100 0.187 0.000 0.832 329 P CB -0.072 31.733 31.700 0.174 0.000 0.787 330 T N -0.563 114.104 114.554 0.188 0.000 2.674 330 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 330 T C 1.793 176.576 174.700 0.139 0.000 1.039 330 T CA 1.296 63.493 62.100 0.163 0.000 1.150 330 T CB -0.527 68.435 68.868 0.156 0.000 0.864 330 T HN 0.150 nan 8.240 nan 0.000 0.427 331 R N -0.291 120.287 120.500 0.129 0.000 2.115 331 R HA -0.063 4.277 4.340 -0.000 0.000 0.230 331 R C 2.380 178.756 176.300 0.125 0.000 1.111 331 R CA 1.184 57.344 56.100 0.100 0.000 0.976 331 R CB -0.350 29.998 30.300 0.080 0.000 0.870 331 R HN 0.508 nan 8.270 nan 0.000 0.445 332 H N 0.608 119.728 119.070 0.082 0.000 2.321 332 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 332 H C 1.838 177.244 175.328 0.130 0.000 1.087 332 H CA 1.736 57.839 56.048 0.091 0.000 1.319 332 H CB -0.077 29.750 29.762 0.108 0.000 1.379 332 H HN -0.107 nan 8.280 nan 0.000 0.501 333 V N 0.625 120.640 119.914 0.168 0.000 2.343 333 V HA -0.282 3.837 4.120 -0.000 0.000 0.247 333 V C 2.697 178.874 176.094 0.138 0.000 1.051 333 V CA 2.059 64.491 62.300 0.220 0.000 1.036 333 V CB -0.634 31.332 31.823 0.237 0.000 0.654 333 V HN 0.532 nan 8.190 nan 0.000 0.451 334 M N -0.387 119.250 119.600 0.063 0.000 2.159 334 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 334 M C 2.355 178.641 176.300 -0.024 0.000 1.063 334 M CA 2.140 57.449 55.300 0.015 0.000 1.110 334 M CB -0.164 32.437 32.600 0.001 0.000 1.374 334 M HN 0.399 nan 8.290 nan 0.000 0.411 335 S N 0.141 115.811 115.700 -0.051 0.000 2.383 335 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 335 S C 1.920 176.413 174.600 -0.178 0.000 1.026 335 S CA 1.814 59.955 58.200 -0.098 0.000 0.981 335 S CB -0.228 62.922 63.200 -0.082 0.000 0.818 335 S HN 0.702 nan 8.310 nan 0.000 0.472 336 E N -0.946 119.090 120.200 -0.274 0.000 2.385 336 E HA 0.148 4.497 4.350 -0.000 0.000 0.194 336 E C 1.160 177.407 176.600 -0.589 0.000 1.013 336 E CA 0.622 56.730 56.400 -0.488 0.000 0.866 336 E CB -0.485 28.785 29.700 -0.716 0.000 0.832 336 E HN 0.901 nan 8.360 nan 0.000 0.500 337 Y N -1.747 118.515 120.300 -0.064 0.000 2.476 337 Y HA 0.443 4.993 4.550 -0.000 0.000 0.261 337 Y C 1.569 177.417 175.900 -0.087 0.000 1.077 337 Y CA -0.131 57.944 58.100 -0.042 0.000 1.240 337 Y CB 1.267 39.636 38.460 -0.152 0.000 1.317 337 Y HN 0.495 nan 8.280 nan 0.000 0.540 338 G N 1.646 110.470 108.800 0.040 0.000 2.645 338 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.239 338 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.239 338 G C -0.565 174.344 174.900 0.015 0.000 1.331 338 G CA -0.288 44.818 45.100 0.009 0.000 0.890 338 G HN 0.274 nan 8.290 nan 0.000 0.572 339 N N 0.791 119.522 118.700 0.052 0.000 2.482 339 N HA 0.393 5.133 4.740 -0.000 0.000 0.242 339 N C 1.132 176.656 175.510 0.024 0.000 1.100 339 N CA -0.157 52.924 53.050 0.051 0.000 0.946 339 N CB -0.064 38.530 38.487 0.179 0.000 1.227 339 N HN 0.468 nan 8.380 nan 0.000 0.508 340 M N 1.945 121.509 119.600 -0.060 0.000 2.631 340 M HA 0.052 4.532 4.480 -0.000 0.000 0.241 340 M C 1.005 177.235 176.300 -0.117 0.000 1.255 340 M CA -0.200 55.033 55.300 -0.111 0.000 0.983 340 M CB -0.462 31.989 32.600 -0.248 0.000 1.580 340 M HN 0.626 nan 8.290 nan 0.000 0.464 341 S N 0.932 116.586 115.700 -0.077 0.000 3.938 341 S HA -0.312 4.157 4.470 -0.000 0.000 0.624 341 S C 1.490 175.993 174.600 -0.161 0.000 2.186 341 S CA 1.978 60.098 58.200 -0.133 0.000 4.144 341 S CB -1.283 61.760 63.200 -0.262 0.000 0.230 341 S HN 0.740 nan 8.310 nan 0.000 0.755 342 S N 1.669 117.210 115.700 -0.266 0.000 2.402 342 S HA -0.076 4.394 4.470 -0.000 0.000 0.233 342 S C 2.039 176.446 174.600 -0.322 0.000 1.030 342 S CA 2.296 60.311 58.200 -0.309 0.000 1.003 342 S CB -1.231 61.784 63.200 -0.308 0.000 0.813 342 S HN 1.722 nan 8.310 nan 0.000 0.477 343 A N 0.535 123.227 122.820 -0.213 0.000 2.066 343 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 343 A C 2.416 179.963 177.584 -0.062 0.000 1.157 343 A CA 1.039 53.003 52.037 -0.122 0.000 0.670 343 A CB -1.480 17.550 19.000 0.049 0.000 0.804 343 A HN 0.711 nan 8.150 nan 0.000 0.453 344 C N -0.663 118.568 119.300 -0.115 0.000 2.367 344 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 344 C C 2.813 177.821 174.990 0.029 0.000 1.195 344 C CA 1.624 60.603 59.018 -0.065 0.000 1.756 344 C CB -1.539 26.209 27.740 0.013 0.000 2.046 344 C HN 0.709 nan 8.230 nan 0.000 0.453 345 V N -0.503 119.388 119.914 -0.039 0.000 2.568 345 V HA -0.228 3.892 4.120 -0.000 0.000 0.253 345 V C 2.214 178.362 176.094 0.090 0.000 1.072 345 V CA 2.456 64.754 62.300 -0.004 0.000 1.084 345 V CB -1.195 30.591 31.823 -0.061 0.000 0.676 345 V HN 0.589 nan 8.190 nan 0.000 0.469 346 H N -0.529 118.582 119.070 0.069 0.000 2.395 346 H HA 0.121 4.677 4.556 -0.000 0.000 0.299 346 H C 2.062 177.418 175.328 0.047 0.000 1.070 346 H CA 1.435 57.496 56.048 0.021 0.000 1.356 346 H CB -0.654 29.100 29.762 -0.013 0.000 1.401 346 H HN 0.520 nan 8.280 nan 0.000 0.524 347 F N 0.725 120.687 119.950 0.020 0.000 2.134 347 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 347 F C 2.499 178.319 175.800 0.033 0.000 1.097 347 F CA 0.800 58.776 58.000 -0.040 0.000 1.264 347 F CB -0.546 38.344 39.000 -0.184 0.000 1.001 347 F HN 0.045 nan 8.300 nan 0.000 0.479 348 I N -0.707 120.011 120.570 0.246 0.000 2.315 348 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 348 I C 2.296 178.497 176.117 0.140 0.000 1.117 348 I CA 1.039 62.454 61.300 0.192 0.000 1.404 348 I CB -0.499 37.596 38.000 0.160 0.000 1.071 348 I HN 0.109 nan 8.210 nan 0.000 0.419 349 L N 0.362 121.636 121.223 0.084 0.000 2.083 349 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 349 L C 2.247 179.196 176.870 0.132 0.000 1.083 349 L CA 1.486 56.321 54.840 -0.009 0.000 0.752 349 L CB -0.520 41.460 42.059 -0.132 0.000 0.899 349 L HN 0.281 nan 8.230 nan 0.000 0.433 350 D N -0.551 119.914 120.400 0.108 0.000 2.117 350 D HA -0.253 4.387 4.640 -0.000 0.000 0.197 350 D C 2.140 178.508 176.300 0.113 0.000 0.987 350 D CA 1.101 55.155 54.000 0.091 0.000 0.829 350 D CB 0.119 40.909 40.800 -0.017 0.000 0.961 350 D HN 0.113 nan 8.370 nan 0.000 0.460 351 Q N -0.205 119.681 119.800 0.144 0.000 2.124 351 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 351 Q C 1.939 178.011 176.000 0.121 0.000 0.977 351 Q CA 2.093 57.991 55.803 0.160 0.000 0.850 351 Q CB -0.733 28.151 28.738 0.244 0.000 0.901 351 Q HN 0.228 nan 8.270 nan 0.000 0.429 352 T N 0.921 115.559 114.554 0.140 0.000 2.708 352 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 352 T C 1.620 176.382 174.700 0.103 0.000 1.037 352 T CA 1.776 63.952 62.100 0.126 0.000 1.146 352 T CB -0.294 68.663 68.868 0.148 0.000 0.865 352 T HN 0.607 nan 8.240 nan 0.000 0.435 353 R N 1.432 122.031 120.500 0.166 0.000 2.092 353 R HA 0.066 4.406 4.340 -0.000 0.000 0.231 353 R C 2.197 178.491 176.300 -0.009 0.000 1.119 353 R CA 1.239 57.358 56.100 0.031 0.000 0.970 353 R CB -0.242 30.052 30.300 -0.011 0.000 0.864 353 R HN 0.248 nan 8.270 nan 0.000 0.440 354 K N 0.783 121.199 120.400 0.026 0.000 2.057 354 K HA 0.016 4.335 4.320 -0.000 0.000 0.206 354 K C 2.321 178.922 176.600 0.002 0.000 1.050 354 K CA 1.304 57.599 56.287 0.012 0.000 0.935 354 K CB -0.152 32.368 32.500 0.033 0.000 0.715 354 K HN 0.297 nan 8.250 nan 0.000 0.439 355 A N 0.973 123.798 122.820 0.009 0.000 1.933 355 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 355 A C 2.170 179.746 177.584 -0.014 0.000 1.175 355 A CA 1.756 53.789 52.037 -0.006 0.000 0.628 355 A CB -0.448 18.549 19.000 -0.005 0.000 0.814 355 A HN 0.162 nan 8.150 nan 0.000 0.444 356 S N -0.033 115.654 115.700 -0.022 0.000 2.356 356 S HA -0.101 4.369 4.470 -0.000 0.000 0.223 356 S C 1.840 176.413 174.600 -0.045 0.000 1.032 356 S CA 1.500 59.675 58.200 -0.043 0.000 1.005 356 S CB -0.467 62.684 63.200 -0.080 0.000 0.867 356 S HN 0.508 nan 8.310 nan 0.000 0.449 357 L N 1.277 122.471 121.223 -0.049 0.000 2.046 357 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 357 L C 2.699 179.552 176.870 -0.029 0.000 1.077 357 L CA 1.288 56.101 54.840 -0.045 0.000 0.747 357 L CB -0.531 41.500 42.059 -0.046 0.000 0.896 357 L HN 0.347 nan 8.230 nan 0.000 0.432 358 Q N -0.456 119.331 119.800 -0.021 0.000 2.230 358 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 358 Q C 1.259 177.251 176.000 -0.014 0.000 0.963 358 Q CA 0.881 56.675 55.803 -0.014 0.000 0.866 358 Q CB -0.029 28.704 28.738 -0.009 0.000 0.931 358 Q HN 0.461 nan 8.270 nan 0.000 0.452 359 N N -0.389 118.301 118.700 -0.015 0.000 2.322 359 N HA 0.063 4.803 4.740 -0.000 0.000 0.194 359 N C 0.445 175.948 175.510 -0.013 0.000 1.126 359 N CA 0.828 53.870 53.050 -0.012 0.000 0.845 359 N CB 1.053 39.534 38.487 -0.009 0.000 0.976 359 N HN 0.341 nan 8.380 nan 0.000 0.475 360 G N 0.675 109.464 108.800 -0.017 0.000 2.198 360 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 360 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 360 G C 0.302 175.190 174.900 -0.020 0.000 1.025 360 G CA 0.103 45.193 45.100 -0.018 0.000 0.769 360 G HN 0.373 nan 8.290 nan 0.000 0.507 361 C N 0.452 119.737 119.300 -0.025 0.000 2.656 361 C HA 0.497 4.957 4.460 -0.000 0.000 0.391 361 C C 2.384 177.353 174.990 -0.035 0.000 1.300 361 C CA 0.381 59.383 59.018 -0.027 0.000 2.302 361 C CB 1.180 28.901 27.740 -0.033 0.000 2.655 361 C HN 0.976 nan 8.230 nan 0.000 0.656 362 S N 0.180 115.863 115.700 -0.029 0.000 2.489 362 S HA 0.021 4.491 4.470 -0.000 0.000 0.228 362 S C 0.554 175.124 174.600 -0.050 0.000 0.995 362 S CA 0.842 59.023 58.200 -0.031 0.000 0.934 362 S CB -0.467 62.723 63.200 -0.017 0.000 0.771 362 S HN 1.006 nan 8.310 nan 0.000 0.522 363 T N -1.925 112.588 114.554 -0.068 0.000 2.841 363 T HA 0.484 4.834 4.350 -0.000 0.000 0.296 363 T C 0.688 175.288 174.700 -0.168 0.000 1.166 363 T CA -0.037 61.997 62.100 -0.109 0.000 1.007 363 T CB 1.217 70.032 68.868 -0.087 0.000 1.253 363 T HN 0.112 nan 8.240 nan 0.000 0.511 364 T N -2.000 112.396 114.554 -0.265 0.000 3.163 364 T HA 0.222 4.572 4.350 -0.000 0.000 0.260 364 T C 1.312 175.791 174.700 -0.369 0.000 1.156 364 T CA 0.532 62.416 62.100 -0.361 0.000 1.072 364 T CB -0.571 67.907 68.868 -0.649 0.000 0.937 364 T HN 1.055 nan 8.240 nan 0.000 0.528 365 G N 1.113 109.656 108.800 -0.429 0.000 4.637 365 G HA2 0.398 4.358 3.960 -0.000 0.000 0.308 365 G HA3 0.398 4.358 3.960 -0.000 0.000 0.308 365 G C 0.056 174.792 174.900 -0.273 0.000 1.377 365 G CA -0.725 43.908 45.100 -0.780 0.000 1.176 365 G HN 0.266 nan 8.290 nan 0.000 0.601 366 E N -0.509 119.611 120.200 -0.133 0.000 2.722 366 E HA -0.280 4.070 4.350 -0.000 0.000 0.265 366 E C 1.505 178.109 176.600 0.007 0.000 1.081 366 E CA 1.223 57.611 56.400 -0.020 0.000 0.781 366 E CB -1.623 28.108 29.700 0.053 0.000 1.372 366 E HN 1.516 nan 8.360 nan 0.000 0.423 367 G N -0.857 107.930 108.800 -0.021 0.000 2.175 367 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.244 367 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.244 367 G C 0.309 175.233 174.900 0.041 0.000 0.982 367 G CA 0.418 45.520 45.100 0.005 0.000 0.641 367 G HN 0.247 nan 8.290 nan 0.000 0.527 368 L N 0.098 121.373 121.223 0.087 0.000 2.352 368 L HA 0.561 4.901 4.340 -0.000 0.000 0.269 368 L C 1.541 178.524 176.870 0.188 0.000 1.034 368 L CA -0.421 54.514 54.840 0.158 0.000 0.806 368 L CB 1.423 43.637 42.059 0.258 0.000 1.244 368 L HN 0.245 nan 8.230 nan 0.000 0.447 369 E N 1.281 121.574 120.200 0.154 0.000 2.042 369 E HA -0.012 4.338 4.350 -0.000 0.000 0.189 369 E C 0.179 176.902 176.600 0.205 0.000 0.974 369 E CA 0.778 57.257 56.400 0.133 0.000 0.806 369 E CB 0.406 30.138 29.700 0.054 0.000 0.769 369 E HN 0.393 nan 8.360 nan 0.000 0.451 370 M N 0.203 119.873 119.600 0.117 0.000 2.598 370 M HA 0.521 5.001 4.480 -0.000 0.000 0.317 370 M C 0.284 176.337 176.300 -0.412 0.000 1.201 370 M CA -0.530 54.743 55.300 -0.046 0.000 0.971 370 M CB 1.342 33.896 32.600 -0.076 0.000 1.657 370 M HN 0.134 nan 8.290 nan 0.000 0.470 371 G N -0.025 108.248 108.800 -0.880 0.000 2.684 371 G HA2 0.666 4.626 3.960 -0.000 0.000 0.290 371 G HA3 0.666 4.626 3.960 -0.000 0.000 0.290 371 G C -2.105 172.272 174.900 -0.872 0.000 1.425 371 G CA -0.554 43.547 45.100 -1.664 0.000 0.822 371 G HN 0.604 nan 8.290 nan 0.000 0.482 372 V N 0.224 119.585 119.914 -0.922 0.000 2.789 372 V HA 0.848 4.968 4.120 -0.000 0.000 0.311 372 V C -1.210 174.477 176.094 -0.679 0.000 1.073 372 V CA -0.922 60.935 62.300 -0.737 0.000 0.921 372 V CB 1.726 33.019 31.823 -0.885 0.000 1.009 372 V HN 0.887 nan 8.190 nan 0.000 0.426 373 L N 5.855 126.719 121.223 -0.599 0.000 2.385 373 L HA 0.727 5.067 4.340 -0.000 0.000 0.273 373 L C -1.852 174.713 176.870 -0.508 0.000 0.990 373 L CA -0.301 54.306 54.840 -0.389 0.000 0.821 373 L CB 1.716 43.625 42.059 -0.250 0.000 1.279 373 L HN 0.635 nan 8.230 nan 0.000 0.412 374 F N 2.610 122.454 119.950 -0.176 0.000 2.520 374 F HA 0.744 5.270 4.527 -0.000 0.000 0.322 374 F C 0.658 176.147 175.800 -0.519 0.000 1.103 374 F CA -0.646 57.164 58.000 -0.317 0.000 0.926 374 F CB 2.277 41.078 39.000 -0.333 0.000 1.154 374 F HN 0.453 nan 8.300 nan 0.000 0.453 375 G N 2.699 111.347 108.800 -0.253 0.000 2.461 375 G HA2 0.668 4.628 3.960 -0.000 0.000 0.323 375 G HA3 0.668 4.628 3.960 -0.000 0.000 0.323 375 G C -1.862 172.885 174.900 -0.256 0.000 1.229 375 G CA -0.385 44.549 45.100 -0.276 0.000 0.941 375 G HN 0.277 nan 8.290 nan 0.000 0.477 376 F N 0.461 120.494 119.950 0.140 0.000 2.563 376 F HA 0.898 5.425 4.527 -0.000 0.000 0.316 376 F C 0.680 176.569 175.800 0.149 0.000 1.076 376 F CA -0.749 57.347 58.000 0.161 0.000 0.921 376 F CB 2.512 41.627 39.000 0.192 0.000 1.209 376 F HN 0.873 nan 8.300 nan 0.000 0.462 377 G N 0.680 109.748 108.800 0.447 0.000 2.427 377 G HA2 0.458 4.418 3.960 -0.000 0.000 0.306 377 G HA3 0.458 4.418 3.960 -0.000 0.000 0.306 377 G C -3.381 171.740 174.900 0.368 0.000 1.280 377 G CA -1.133 44.195 45.100 0.380 0.000 0.837 377 G HN 0.252 nan 8.290 nan 0.000 0.482 378 P HA 0.269 nan 4.420 nan 0.000 0.257 378 P C 0.764 178.198 177.300 0.223 0.000 1.162 378 P CA 2.055 65.295 63.100 0.233 0.000 0.762 378 P CB 0.805 32.614 31.700 0.182 0.000 0.753 379 G N 3.069 111.942 108.800 0.122 0.000 4.444 379 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.158 379 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.158 379 G C -0.455 174.466 174.900 0.036 0.000 1.789 379 G CA -0.445 44.689 45.100 0.056 0.000 0.886 379 G HN 0.550 nan 8.290 nan 0.000 0.284 380 L N 3.052 124.295 121.223 0.034 0.000 2.410 380 L HA 0.603 4.943 4.340 -0.000 0.000 0.273 380 L C -0.272 176.605 176.870 0.012 0.000 1.152 380 L CA 0.184 55.054 54.840 0.050 0.000 0.855 380 L CB 1.167 43.248 42.059 0.036 0.000 1.129 380 L HN 0.280 nan 8.230 nan 0.000 0.463 381 T N 6.289 120.844 114.554 0.001 0.000 2.824 381 T HA 0.560 4.910 4.350 -0.000 0.000 0.280 381 T C -0.242 174.426 174.700 -0.054 0.000 0.995 381 T CA -0.251 61.742 62.100 -0.179 0.000 1.009 381 T CB 1.165 69.621 68.868 -0.687 0.000 0.955 381 T HN 0.382 nan 8.240 nan 0.000 0.452 382 I N 2.720 123.270 120.570 -0.033 0.000 2.418 382 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 382 I C -0.033 176.118 176.117 0.055 0.000 1.008 382 I CA -0.813 60.583 61.300 0.161 0.000 1.104 382 I CB 1.717 39.865 38.000 0.247 0.000 1.264 382 I HN 0.394 nan 8.210 nan 0.000 0.438 383 E N 4.854 125.093 120.200 0.065 0.000 2.156 383 E HA 0.402 4.752 4.350 -0.000 0.000 0.279 383 E C -0.827 175.802 176.600 0.047 0.000 0.965 383 E CA -0.372 56.027 56.400 -0.001 0.000 0.789 383 E CB 2.256 31.951 29.700 -0.009 0.000 1.098 383 E HN 0.432 nan 8.360 nan 0.000 0.397 384 T N 1.757 116.293 114.554 -0.030 0.000 2.797 384 T HA 0.430 4.780 4.350 -0.000 0.000 0.279 384 T C -0.298 174.269 174.700 -0.222 0.000 0.991 384 T CA -0.552 61.446 62.100 -0.169 0.000 0.979 384 T CB 1.284 70.157 68.868 0.009 0.000 0.943 384 T HN 0.085 nan 8.240 nan 0.000 0.444 385 V N 3.822 123.543 119.914 -0.322 0.000 2.482 385 V HA 0.352 4.472 4.120 -0.000 0.000 0.295 385 V C -0.158 175.782 176.094 -0.256 0.000 1.026 385 V CA -0.863 61.301 62.300 -0.226 0.000 0.856 385 V CB 1.851 33.554 31.823 -0.200 0.000 1.001 385 V HN 0.719 nan 8.190 nan 0.000 0.424 386 V N 6.914 126.742 119.914 -0.144 0.000 2.461 386 V HA 0.453 4.573 4.120 -0.000 0.000 0.275 386 V C 0.015 175.983 176.094 -0.211 0.000 1.047 386 V CA -0.102 62.057 62.300 -0.235 0.000 0.955 386 V CB 1.283 32.946 31.823 -0.267 0.000 0.988 386 V HN 0.624 nan 8.190 nan 0.000 0.471 387 L N 4.676 125.751 121.223 -0.248 0.000 2.319 387 L HA 0.681 5.021 4.340 -0.000 0.000 0.267 387 L C -0.248 176.583 176.870 -0.065 0.000 1.011 387 L CA -0.767 53.997 54.840 -0.126 0.000 0.818 387 L CB 2.056 44.095 42.059 -0.035 0.000 1.316 387 L HN 0.502 nan 8.230 nan 0.000 0.432 388 K N 0.769 121.197 120.400 0.048 0.000 2.345 388 K HA 0.489 4.809 4.320 -0.000 0.000 0.255 388 K C -0.344 176.407 176.600 0.252 0.000 0.934 388 K CA -0.483 55.847 56.287 0.072 0.000 0.801 388 K CB 1.831 34.248 32.500 -0.138 0.000 1.137 388 K HN 0.750 nan 8.250 nan 0.000 0.424 389 S N 1.342 117.213 115.700 0.285 0.000 0.000 389 S HA 0.407 4.876 4.470 -0.000 0.000 0.000 389 S C -0.111 174.446 174.600 -0.071 0.000 0.000 389 S CA -0.724 57.513 58.200 0.062 0.000 0.000 389 S CB 1.161 64.320 63.200 -0.068 0.000 0.000 389 S HN 0.281 nan 8.310 nan 0.000 0.000 390 V N 2.174 121.968 119.914 -0.200 0.000 2.604 390 V HA 0.461 4.581 4.120 -0.000 0.000 0.305 390 V C -2.517 173.495 176.094 -0.137 0.000 1.043 390 V CA -2.105 60.103 62.300 -0.154 0.000 0.888 390 V CB 1.477 33.183 31.823 -0.194 0.000 0.995 390 V HN 0.769 nan 8.190 nan 0.000 0.429 391 P HA 0.253 nan 4.420 nan 0.000 0.267 391 P C -0.497 176.755 177.300 -0.080 0.000 1.200 391 P CA 0.363 63.422 63.100 -0.069 0.000 0.772 391 P CB 0.619 32.294 31.700 -0.042 0.000 0.855 392 I N 0.000 120.526 120.570 -0.073 0.000 2.984 392 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 392 I CA 0.000 61.258 61.300 -0.070 0.000 1.566 392 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 392 I HN 0.000 nan 8.210 nan 0.000 0.494