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 1ixr_1_C DATA FIRST_RESID 5 DATA SEQUENCE ALRPKTLDEY IGQERLKQKL RVYLEAAKAR KEPLEHLLLF GPPGLGKTTL DATA SEQUENCE AHVIAHELGV NLRVTSGPAI EKPGDLAAIL ANSLEEGDIL FIDEIHRLSR DATA SEQUENCE QAEEHLYPAM EDFVMDIVIG QGPAARTIRL ELPRFTLIGA TTRPGLITAP DATA SEQUENCE LLSRFGIVEH LEYYTPEELA QGVMRDARLL GVRITEEAAL EIGRRSRGTM DATA SEQUENCE RVAKRLFRRV RDFAQVAGEE VITRERALEA LAALGLDELG LEKRDREILE DATA SEQUENCE VLILRFGGGP VGLATLATAL SEDPGTLEEV HEPYLIRQGL LKRTPRGRVA DATA SEQUENCE TELARRHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.580 177.584 -0.007 0.000 1.274 5 A CA 0.000 52.037 52.037 0.000 0.000 0.836 5 A CB 0.000 19.001 19.000 0.002 0.000 0.831 6 L N 1.755 122.977 121.223 -0.002 0.000 2.473 6 L HA 0.533 4.873 4.340 -0.000 0.000 0.268 6 L C 1.052 177.922 176.870 0.000 0.000 1.215 6 L CA -0.038 54.800 54.840 -0.003 0.000 0.823 6 L CB 0.516 42.585 42.059 0.017 0.000 1.099 6 L HN 0.812 nan 8.230 nan 0.000 0.483 7 R N 1.267 121.767 120.500 0.001 0.000 2.686 7 R HA 0.500 4.840 4.340 -0.000 0.000 0.286 7 R C -2.726 173.589 176.300 0.025 0.000 0.969 7 R CA -1.967 54.137 56.100 0.007 0.000 0.898 7 R CB 0.887 31.187 30.300 -0.001 0.000 1.183 7 R HN 0.288 nan 8.270 nan 0.000 0.456 8 P HA 0.008 nan 4.420 nan 0.000 0.263 8 P C -0.920 176.384 177.300 0.007 0.000 1.276 8 P CA -0.034 63.076 63.100 0.017 0.000 0.986 8 P CB 0.336 32.034 31.700 -0.002 0.000 1.105 9 K N 2.455 122.877 120.400 0.036 0.000 2.453 9 K HA 0.217 4.537 4.320 -0.000 0.000 0.280 9 K C 1.135 177.701 176.600 -0.058 0.000 1.045 9 K CA 0.425 56.731 56.287 0.032 0.000 1.059 9 K CB 0.097 32.676 32.500 0.132 0.000 0.901 9 K HN 0.576 nan 8.250 nan 0.000 0.475 10 T N -0.616 113.920 114.554 -0.029 0.000 2.637 10 T HA 0.272 4.622 4.350 -0.000 0.000 0.303 10 T C -0.429 174.262 174.700 -0.014 0.000 1.288 10 T CA -0.921 61.150 62.100 -0.048 0.000 1.040 10 T CB 0.542 69.381 68.868 -0.049 0.000 1.644 10 T HN 0.307 nan 8.240 nan 0.000 0.480 11 L N 0.082 121.301 121.223 -0.006 0.000 2.717 11 L HA 0.509 4.849 4.340 -0.000 0.000 0.239 11 L C 1.678 178.583 176.870 0.058 0.000 1.086 11 L CA 1.097 55.946 54.840 0.016 0.000 0.897 11 L CB 0.078 42.130 42.059 -0.012 0.000 1.214 11 L HN 0.871 nan 8.230 nan 0.000 0.508 12 D N 0.142 120.558 120.400 0.027 0.000 2.317 12 D HA -0.127 4.513 4.640 -0.000 0.000 0.211 12 D C 0.802 177.117 176.300 0.026 0.000 0.966 12 D CA 0.746 54.758 54.000 0.021 0.000 0.876 12 D CB 0.425 41.226 40.800 0.002 0.000 0.927 12 D HN 0.523 nan 8.370 nan 0.000 0.519 13 E N -0.577 119.647 120.200 0.041 0.000 2.499 13 E HA -0.026 4.324 4.350 -0.000 0.000 0.199 13 E C -0.651 176.001 176.600 0.086 0.000 1.016 13 E CA -0.368 56.055 56.400 0.038 0.000 0.933 13 E CB 0.442 30.155 29.700 0.023 0.000 1.050 13 E HN 0.182 nan 8.360 nan 0.000 0.462 14 Y N 1.246 121.513 120.300 -0.055 0.000 2.504 14 Y HA 0.253 4.803 4.550 -0.000 0.000 0.339 14 Y C -0.382 175.457 175.900 -0.102 0.000 0.974 14 Y CA -1.371 56.686 58.100 -0.072 0.000 1.232 14 Y CB 0.064 38.484 38.460 -0.066 0.000 1.108 14 Y HN -0.108 nan 8.280 nan 0.000 0.509 15 I N 6.035 126.335 120.570 -0.450 0.000 2.581 15 I HA 0.419 4.589 4.170 -0.000 0.000 0.285 15 I C 0.806 176.483 176.117 -0.733 0.000 1.129 15 I CA 1.005 62.044 61.300 -0.435 0.000 1.397 15 I CB -0.245 37.564 38.000 -0.317 0.000 1.399 15 I HN 0.762 nan 8.210 nan 0.000 0.537 16 G N 4.354 112.827 108.800 -0.545 0.000 2.339 16 G HA2 0.134 4.094 3.960 -0.000 0.000 0.302 16 G HA3 0.134 4.094 3.960 -0.000 0.000 0.302 16 G C -1.125 173.565 174.900 -0.349 0.000 1.425 16 G CA -1.025 43.621 45.100 -0.756 0.000 0.899 16 G HN 0.630 nan 8.290 nan 0.000 0.619 17 Q N -0.682 118.970 119.800 -0.246 0.000 2.411 17 Q HA 0.011 4.351 4.340 -0.000 0.000 0.348 17 Q C -0.045 175.988 176.000 0.055 0.000 1.261 17 Q CA 1.128 56.984 55.803 0.089 0.000 1.040 17 Q CB 0.268 29.212 28.738 0.344 0.000 1.263 17 Q HN 0.423 nan 8.270 nan 0.000 0.435 18 E N 2.327 122.566 120.200 0.064 0.000 2.734 18 E HA 0.082 4.432 4.350 -0.000 0.000 0.211 18 E C 0.460 177.081 176.600 0.034 0.000 0.991 18 E CA -0.024 56.402 56.400 0.043 0.000 1.065 18 E CB 0.439 30.158 29.700 0.032 0.000 1.047 18 E HN 0.614 nan 8.360 nan 0.000 0.470 19 R N 0.904 121.425 120.500 0.035 0.000 2.051 19 R HA -0.019 4.321 4.340 -0.000 0.000 0.218 19 R C 2.242 178.513 176.300 -0.049 0.000 1.188 19 R CA 0.724 56.822 56.100 -0.003 0.000 0.992 19 R CB -0.227 30.070 30.300 -0.004 0.000 0.883 19 R HN 0.109 nan 8.270 nan 0.000 0.444 20 L N 0.865 122.042 121.223 -0.076 0.000 2.137 20 L HA -0.122 4.218 4.340 -0.000 0.000 0.213 20 L C 1.727 178.554 176.870 -0.071 0.000 1.085 20 L CA 1.849 56.621 54.840 -0.113 0.000 0.760 20 L CB -0.696 41.309 42.059 -0.090 0.000 0.893 20 L HN 0.084 nan 8.230 nan 0.000 0.434 21 K N -0.035 120.351 120.400 -0.022 0.000 2.026 21 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 21 K C 2.258 178.856 176.600 -0.004 0.000 1.048 21 K CA 1.755 58.039 56.287 -0.005 0.000 0.929 21 K CB -0.366 32.147 32.500 0.021 0.000 0.713 21 K HN 0.571 nan 8.250 nan 0.000 0.439 22 Q N 1.546 121.344 119.800 -0.004 0.000 2.376 22 Q HA -0.182 4.158 4.340 -0.000 0.000 0.211 22 Q C 0.927 176.929 176.000 0.005 0.000 0.986 22 Q CA 1.574 57.381 55.803 0.007 0.000 0.886 22 Q CB 0.139 28.880 28.738 0.004 0.000 0.927 22 Q HN 0.303 nan 8.270 nan 0.000 0.457 23 K N -1.782 118.592 120.400 -0.043 0.000 2.501 23 K HA 0.176 4.496 4.320 -0.000 0.000 0.204 23 K C 0.817 177.282 176.600 -0.225 0.000 1.067 23 K CA -0.099 56.125 56.287 -0.105 0.000 1.060 23 K CB 0.591 32.997 32.500 -0.157 0.000 0.873 23 K HN 0.128 nan 8.250 nan 0.000 0.540 24 L N 0.991 122.158 121.223 -0.095 0.000 2.746 24 L HA 0.214 4.554 4.340 -0.000 0.000 0.230 24 L C 2.234 179.131 176.870 0.046 0.000 1.034 24 L CA 0.184 54.979 54.840 -0.074 0.000 0.922 24 L CB 0.312 42.323 42.059 -0.080 0.000 1.496 24 L HN 0.101 nan 8.230 nan 0.000 0.498 25 R N -0.200 120.322 120.500 0.038 0.000 2.127 25 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 25 R C 1.467 177.819 176.300 0.087 0.000 1.134 25 R CA 1.858 57.987 56.100 0.049 0.000 0.975 25 R CB -1.232 29.089 30.300 0.034 0.000 0.865 25 R HN 0.279 nan 8.270 nan 0.000 0.447 26 V N 0.348 120.343 119.914 0.135 0.000 2.358 26 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 26 V C 1.838 178.063 176.094 0.218 0.000 1.047 26 V CA 1.516 63.922 62.300 0.175 0.000 1.035 26 V CB -0.775 31.191 31.823 0.237 0.000 0.658 26 V HN 0.237 nan 8.190 nan 0.000 0.452 27 Y N -0.308 119.991 120.300 -0.001 0.000 2.516 27 Y HA 0.144 4.694 4.550 -0.000 0.000 0.291 27 Y C 2.067 177.968 175.900 0.002 0.000 1.131 27 Y CA 0.209 58.310 58.100 0.002 0.000 1.281 27 Y CB -0.540 37.922 38.460 0.004 0.000 1.013 27 Y HN 0.170 nan 8.280 nan 0.000 0.554 28 L N -0.573 120.744 121.223 0.157 0.000 2.478 28 L HA -0.075 4.265 4.340 -0.000 0.000 0.223 28 L C 1.422 178.324 176.870 0.054 0.000 1.140 28 L CA 0.985 55.874 54.840 0.082 0.000 0.842 28 L CB -0.113 41.978 42.059 0.053 0.000 0.953 28 L HN 0.198 nan 8.230 nan 0.000 0.452 29 E N -0.247 119.984 120.200 0.052 0.000 2.452 29 E HA 0.065 4.414 4.350 -0.000 0.000 0.197 29 E C 2.077 178.677 176.600 -0.001 0.000 1.022 29 E CA 0.511 56.924 56.400 0.023 0.000 0.890 29 E CB 0.256 29.969 29.700 0.022 0.000 0.918 29 E HN 0.399 nan 8.360 nan 0.000 0.496 30 A N 1.307 124.120 122.820 -0.011 0.000 2.016 30 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 30 A C 2.214 179.786 177.584 -0.019 0.000 1.162 30 A CA 0.912 52.918 52.037 -0.052 0.000 0.662 30 A CB -0.184 18.739 19.000 -0.128 0.000 0.812 30 A HN 0.219 nan 8.150 nan 0.000 0.450 31 A N -1.199 121.626 122.820 0.008 0.000 2.263 31 A HA 0.117 4.437 4.320 -0.000 0.000 0.205 31 A C 1.265 178.857 177.584 0.012 0.000 1.226 31 A CA 0.865 52.912 52.037 0.017 0.000 0.810 31 A CB -0.110 18.907 19.000 0.029 0.000 0.784 31 A HN 0.198 nan 8.150 nan 0.000 0.486 32 K N -2.138 118.264 120.400 0.004 0.000 2.603 32 K HA 0.346 4.666 4.320 -0.000 0.000 0.195 32 K C 0.644 177.241 176.600 -0.005 0.000 1.213 32 K CA 0.782 57.071 56.287 0.003 0.000 1.084 32 K CB 0.647 33.151 32.500 0.007 0.000 0.981 32 K HN 0.323 nan 8.250 nan 0.000 0.577 33 A N 1.001 123.813 122.820 -0.014 0.000 2.456 33 A HA 0.137 4.457 4.320 -0.000 0.000 0.237 33 A C 1.515 179.085 177.584 -0.024 0.000 1.217 33 A CA 0.078 52.101 52.037 -0.023 0.000 0.962 33 A CB 0.377 19.353 19.000 -0.040 0.000 1.079 33 A HN 0.230 nan 8.150 nan 0.000 0.536 34 R N -1.659 118.831 120.500 -0.017 0.000 5.102 34 R HA 0.505 4.845 4.340 -0.000 0.000 0.103 34 R C 0.196 176.497 176.300 0.003 0.000 0.765 34 R CA -0.069 56.024 56.100 -0.012 0.000 0.959 34 R CB 0.413 30.700 30.300 -0.022 0.000 1.436 34 R HN 0.092 nan 8.270 nan 0.000 0.396 35 K N -0.553 119.853 120.400 0.009 0.000 2.007 35 K HA 0.286 4.606 4.320 -0.000 0.000 0.251 35 K C -0.069 176.546 176.600 0.024 0.000 0.799 35 K CA -0.605 55.694 56.287 0.021 0.000 0.656 35 K CB 1.147 33.667 32.500 0.033 0.000 1.646 35 K HN -0.102 nan 8.250 nan 0.000 0.479 36 E N 0.250 120.470 120.200 0.034 0.000 2.364 36 E HA 0.109 4.459 4.350 -0.000 0.000 0.196 36 E C -2.260 174.363 176.600 0.039 0.000 0.990 36 E CA -0.136 56.285 56.400 0.036 0.000 0.886 36 E CB -0.343 29.380 29.700 0.038 0.000 0.866 36 E HN 0.172 nan 8.360 nan 0.000 0.493 37 P HA 0.098 nan 4.420 nan 0.000 0.273 37 P C -0.927 176.390 177.300 0.028 0.000 1.428 37 P CA 0.076 63.196 63.100 0.033 0.000 0.995 37 P CB 0.042 31.778 31.700 0.061 0.000 1.286 38 L N 0.604 121.839 121.223 0.020 0.000 2.268 38 L HA 0.436 4.776 4.340 -0.000 0.000 0.289 38 L C 0.369 177.271 176.870 0.053 0.000 1.064 38 L CA -0.903 53.971 54.840 0.056 0.000 0.824 38 L CB 0.169 42.268 42.059 0.066 0.000 1.202 38 L HN 0.212 nan 8.230 nan 0.000 0.433 39 E N 1.645 121.910 120.200 0.107 0.000 3.304 39 E HA -0.209 4.141 4.350 -0.000 0.000 0.302 39 E C -0.399 176.283 176.600 0.137 0.000 0.892 39 E CA 0.746 57.233 56.400 0.146 0.000 1.000 39 E CB 0.039 29.849 29.700 0.184 0.000 1.014 39 E HN 0.564 nan 8.360 nan 0.000 0.500 40 H N 1.048 120.097 119.070 -0.035 0.000 3.216 40 H HA -0.004 4.552 4.556 -0.000 0.000 0.283 40 H C -0.154 175.351 175.328 0.296 0.000 0.921 40 H CA 0.134 56.162 56.048 -0.033 0.000 1.419 40 H CB -0.047 29.482 29.762 -0.389 0.000 1.460 40 H HN 0.182 nan 8.280 nan 0.000 0.553 41 L N 5.659 127.104 121.223 0.370 0.000 2.277 41 L HA 0.297 4.637 4.340 -0.000 0.000 0.284 41 L C -0.985 176.048 176.870 0.271 0.000 1.028 41 L CA -0.580 54.433 54.840 0.288 0.000 0.835 41 L CB 0.389 42.532 42.059 0.139 0.000 1.215 41 L HN 0.509 nan 8.230 nan 0.000 0.425 42 L N 5.428 126.638 121.223 -0.021 0.000 2.399 42 L HA 0.640 4.980 4.340 -0.000 0.000 0.265 42 L C -1.115 175.724 176.870 -0.051 0.000 1.089 42 L CA -0.105 54.484 54.840 -0.419 0.000 0.802 42 L CB 1.152 42.723 42.059 -0.814 0.000 1.180 42 L HN 0.568 nan 8.230 nan 0.000 0.454 43 L N 3.103 124.348 121.223 0.036 0.000 2.431 43 L HA 0.480 4.820 4.340 -0.000 0.000 0.266 43 L C -1.027 176.026 176.870 0.304 0.000 0.978 43 L CA -0.489 54.460 54.840 0.182 0.000 0.822 43 L CB 1.772 43.926 42.059 0.158 0.000 1.310 43 L HN 0.490 nan 8.230 nan 0.000 0.409 44 F N 0.318 120.248 119.950 -0.033 0.000 2.695 44 F HA 0.875 5.402 4.527 -0.000 0.000 0.392 44 F C 0.990 176.769 175.800 -0.035 0.000 1.209 44 F CA -0.307 57.671 58.000 -0.037 0.000 1.138 44 F CB 0.840 39.828 39.000 -0.020 0.000 1.557 44 F HN 0.592 nan 8.300 nan 0.000 0.496 45 G N 0.565 109.454 108.800 0.147 0.000 2.781 45 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.683 45 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.683 45 G C -2.965 171.872 174.900 -0.105 0.000 1.390 45 G CA -1.144 43.938 45.100 -0.030 0.000 0.850 45 G HN 0.459 nan 8.290 nan 0.000 0.557 46 P HA 0.303 nan 4.420 nan 0.000 0.272 46 P C -2.241 175.004 177.300 -0.091 0.000 1.223 46 P CA -0.849 62.164 63.100 -0.144 0.000 0.784 46 P CB 0.101 31.689 31.700 -0.186 0.000 0.923 47 P HA -0.080 nan 4.420 nan 0.000 0.276 47 P C 1.322 178.643 177.300 0.036 0.000 1.264 47 P CA 1.082 64.197 63.100 0.024 0.000 0.815 47 P CB -0.359 31.362 31.700 0.036 0.000 1.121 48 G N -1.488 107.346 108.800 0.057 0.000 3.327 48 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.227 48 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.227 48 G C 1.122 176.077 174.900 0.092 0.000 1.287 48 G CA 0.921 46.063 45.100 0.070 0.000 0.953 48 G HN 0.482 nan 8.290 nan 0.000 0.549 49 L N 1.306 122.571 121.223 0.069 0.000 2.375 49 L HA 0.052 4.392 4.340 -0.000 0.000 0.219 49 L C 1.934 178.958 176.870 0.256 0.000 1.089 49 L CA 2.824 57.720 54.840 0.094 0.000 0.806 49 L CB -0.944 41.083 42.059 -0.054 0.000 0.888 49 L HN 2.212 nan 8.230 nan 0.000 0.445 50 G N -1.851 107.066 108.800 0.195 0.000 3.017 50 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.680 50 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.680 50 G C 0.417 175.451 174.900 0.224 0.000 1.179 50 G CA -0.071 45.165 45.100 0.227 0.000 1.142 50 G HN 0.036 nan 8.290 nan 0.000 0.489 51 K N 0.616 121.102 120.400 0.143 0.000 2.448 51 K HA 0.224 4.544 4.320 -0.000 0.000 0.220 51 K C 2.495 179.080 176.600 -0.026 0.000 1.259 51 K CA 1.125 57.495 56.287 0.137 0.000 0.810 51 K CB -0.867 31.763 32.500 0.218 0.000 1.540 51 K HN 0.382 nan 8.250 nan 0.000 0.434 52 T N 2.348 116.770 114.554 -0.220 0.000 2.529 52 T HA -0.145 4.204 4.350 -0.000 0.000 0.261 52 T C 1.736 176.366 174.700 -0.115 0.000 1.110 52 T CA 2.778 64.626 62.100 -0.420 0.000 1.192 52 T CB -0.643 68.040 68.868 -0.309 0.000 0.864 52 T HN 0.304 nan 8.240 nan 0.000 0.407 53 T N 2.503 117.033 114.554 -0.041 0.000 2.882 53 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 53 T C 1.742 176.451 174.700 0.015 0.000 1.104 53 T CA 0.956 63.052 62.100 -0.006 0.000 1.118 53 T CB -0.506 68.372 68.868 0.017 0.000 0.831 53 T HN 0.142 nan 8.240 nan 0.000 0.529 54 L N 1.527 122.729 121.223 -0.034 0.000 1.961 54 L HA 0.136 4.476 4.340 -0.000 0.000 0.209 54 L C 2.602 179.367 176.870 -0.175 0.000 1.075 54 L CA 2.211 56.898 54.840 -0.255 0.000 0.749 54 L CB -1.190 40.767 42.059 -0.170 0.000 0.890 54 L HN 0.177 nan 8.230 nan 0.000 0.433 55 A N -2.020 120.765 122.820 -0.058 0.000 2.016 55 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 55 A C 2.283 179.882 177.584 0.025 0.000 1.162 55 A CA 1.040 53.074 52.037 -0.006 0.000 0.662 55 A CB -1.101 17.939 19.000 0.065 0.000 0.812 55 A HN 0.750 nan 8.150 nan 0.000 0.450 56 H N -0.028 118.993 119.070 -0.082 0.000 2.460 56 H HA -0.108 4.448 4.556 -0.000 0.000 0.297 56 H C 1.700 177.016 175.328 -0.020 0.000 1.103 56 H CA 2.066 58.078 56.048 -0.060 0.000 1.292 56 H CB 0.159 29.871 29.762 -0.084 0.000 1.376 56 H HN 0.269 nan 8.280 nan 0.000 0.531 57 V N 0.131 120.121 119.914 0.126 0.000 2.795 57 V HA -0.085 4.035 4.120 -0.000 0.000 0.243 57 V C 2.754 178.872 176.094 0.041 0.000 1.069 57 V CA 0.636 62.984 62.300 0.080 0.000 1.089 57 V CB -0.088 31.739 31.823 0.007 0.000 0.756 57 V HN 0.238 nan 8.190 nan 0.000 0.471 58 I N 1.115 121.678 120.570 -0.013 0.000 2.145 58 I HA -0.365 3.805 4.170 -0.000 0.000 0.244 58 I C 2.755 178.893 176.117 0.035 0.000 1.075 58 I CA 1.764 63.056 61.300 -0.013 0.000 1.332 58 I CB -0.671 37.316 38.000 -0.021 0.000 1.033 58 I HN 0.351 nan 8.210 nan 0.000 0.410 59 A N 0.286 123.134 122.820 0.046 0.000 1.863 59 A HA -0.385 3.935 4.320 -0.000 0.000 0.218 59 A C 2.195 179.840 177.584 0.101 0.000 1.233 59 A CA 2.525 54.594 52.037 0.053 0.000 0.655 59 A CB -1.585 17.428 19.000 0.022 0.000 0.839 59 A HN 0.605 nan 8.150 nan 0.000 0.454 60 H N -0.632 118.444 119.070 0.010 0.000 2.394 60 H HA -0.115 4.440 4.556 -0.000 0.000 0.297 60 H C 0.526 175.859 175.328 0.008 0.000 1.113 60 H CA 1.150 57.205 56.048 0.012 0.000 1.277 60 H CB 0.132 29.906 29.762 0.020 0.000 1.370 60 H HN 0.394 nan 8.280 nan 0.000 0.506 61 E N 0.266 120.545 120.200 0.132 0.000 2.303 61 E HA 0.068 4.418 4.350 -0.000 0.000 0.211 61 E C 0.500 177.133 176.600 0.056 0.000 1.223 61 E CA 0.166 56.596 56.400 0.050 0.000 1.344 61 E CB 0.481 30.179 29.700 -0.003 0.000 1.299 61 E HN 0.612 nan 8.360 nan 0.000 0.441 62 L N -2.477 118.793 121.223 0.079 0.000 2.877 62 L HA 0.242 4.582 4.340 -0.000 0.000 0.275 62 L C 1.179 178.082 176.870 0.054 0.000 1.027 62 L CA 0.341 55.214 54.840 0.055 0.000 1.135 62 L CB 0.538 42.624 42.059 0.046 0.000 2.080 62 L HN 0.233 nan 8.230 nan 0.000 0.560 63 G N 1.745 110.585 108.800 0.065 0.000 2.141 63 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.164 63 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.164 63 G C -0.204 174.700 174.900 0.006 0.000 1.009 63 G CA -0.074 45.049 45.100 0.039 0.000 0.677 63 G HN 0.326 nan 8.290 nan 0.000 0.508 64 V N -2.929 116.987 119.914 0.003 0.000 3.012 64 V HA 0.743 4.863 4.120 -0.000 0.000 0.307 64 V C 0.262 176.342 176.094 -0.024 0.000 1.166 64 V CA -1.769 60.525 62.300 -0.010 0.000 0.974 64 V CB 1.510 33.340 31.823 0.011 0.000 1.040 64 V HN 0.126 nan 8.190 nan 0.000 0.428 65 N N 1.566 120.243 118.700 -0.038 0.000 2.229 65 N HA 0.475 5.214 4.740 -0.000 0.000 0.242 65 N C -0.635 174.849 175.510 -0.042 0.000 1.327 65 N CA -0.071 52.949 53.050 -0.052 0.000 0.896 65 N CB 0.540 38.996 38.487 -0.052 0.000 1.129 65 N HN 0.820 nan 8.380 nan 0.000 0.490 66 L N -0.445 120.734 121.223 -0.074 0.000 2.464 66 L HA 0.463 4.803 4.340 -0.000 0.000 0.266 66 L C -0.861 175.967 176.870 -0.070 0.000 0.965 66 L CA -0.575 54.222 54.840 -0.073 0.000 0.833 66 L CB 1.610 43.580 42.059 -0.149 0.000 1.296 66 L HN 0.506 nan 8.230 nan 0.000 0.405 67 R N 3.593 124.094 120.500 0.001 0.000 2.437 67 R HA 0.847 5.187 4.340 -0.000 0.000 0.310 67 R C -1.541 174.814 176.300 0.092 0.000 0.955 67 R CA -0.503 55.611 56.100 0.024 0.000 0.851 67 R CB 1.622 31.939 30.300 0.029 0.000 1.161 67 R HN 0.633 nan 8.270 nan 0.000 0.446 68 V N 0.490 120.464 119.914 0.100 0.000 2.588 68 V HA 0.783 4.903 4.120 -0.000 0.000 0.304 68 V C -0.920 175.296 176.094 0.202 0.000 1.042 68 V CA -0.373 62.065 62.300 0.231 0.000 0.877 68 V CB 2.096 34.031 31.823 0.187 0.000 0.996 68 V HN 0.755 nan 8.190 nan 0.000 0.425 69 T N 2.861 117.556 114.554 0.234 0.000 2.952 69 T HA 0.490 4.840 4.350 -0.000 0.000 0.305 69 T C -0.105 174.683 174.700 0.146 0.000 1.064 69 T CA -0.456 61.736 62.100 0.154 0.000 1.008 69 T CB 1.776 70.701 68.868 0.094 0.000 1.078 69 T HN 0.913 nan 8.240 nan 0.000 0.459 70 S N 1.406 117.181 115.700 0.125 0.000 2.579 70 S HA 0.362 4.832 4.470 -0.000 0.000 0.275 70 S C 1.619 176.244 174.600 0.042 0.000 1.345 70 S CA -0.254 58.003 58.200 0.095 0.000 1.031 70 S CB 0.940 64.189 63.200 0.083 0.000 0.892 70 S HN 0.900 nan 8.310 nan 0.000 0.529 71 G N 2.613 111.419 108.800 0.010 0.000 2.705 71 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.214 71 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.214 71 G C -1.231 173.658 174.900 -0.019 0.000 1.321 71 G CA 0.504 45.594 45.100 -0.017 0.000 0.826 71 G HN 0.589 nan 8.290 nan 0.000 0.595 72 P HA -0.148 nan 4.420 nan 0.000 0.220 72 P C 1.232 178.527 177.300 -0.009 0.000 1.144 72 P CA 1.603 64.683 63.100 -0.034 0.000 0.808 72 P CB -0.159 31.517 31.700 -0.041 0.000 0.763 73 A N -1.075 121.749 122.820 0.005 0.000 2.324 73 A HA 0.114 4.434 4.320 -0.000 0.000 0.240 73 A C 0.566 178.158 177.584 0.014 0.000 1.347 73 A CA 0.324 52.370 52.037 0.015 0.000 1.036 73 A CB -1.259 17.758 19.000 0.029 0.000 0.917 73 A HN 0.174 nan 8.150 nan 0.000 0.519 74 I N -0.266 120.308 120.570 0.007 0.000 2.521 74 I HA 0.155 4.325 4.170 -0.000 0.000 0.277 74 I C 0.875 176.994 176.117 0.004 0.000 1.054 74 I CA -0.139 61.166 61.300 0.008 0.000 1.117 74 I CB 1.456 39.462 38.000 0.011 0.000 1.217 74 I HN 0.564 nan 8.210 nan 0.000 0.469 75 E N 6.002 126.204 120.200 0.004 0.000 2.045 75 E HA 0.112 4.462 4.350 -0.000 0.000 0.195 75 E C 0.291 176.892 176.600 0.002 0.000 0.953 75 E CA 0.010 56.411 56.400 0.002 0.000 0.859 75 E CB 0.390 30.091 29.700 0.002 0.000 0.854 75 E HN 0.373 nan 8.360 nan 0.000 0.471 76 K N 2.177 122.578 120.400 0.001 0.000 2.405 76 K HA -0.014 4.306 4.320 -0.000 0.000 0.276 76 K C -2.055 174.545 176.600 -0.001 0.000 1.099 76 K CA -0.762 55.524 56.287 -0.002 0.000 1.120 76 K CB 0.514 33.010 32.500 -0.006 0.000 0.877 76 K HN 0.173 nan 8.250 nan 0.000 0.472 77 P HA -0.166 nan 4.420 nan 0.000 0.227 77 P C 0.660 177.955 177.300 -0.008 0.000 1.145 77 P CA 0.991 64.098 63.100 0.012 0.000 0.769 77 P CB 0.259 31.974 31.700 0.025 0.000 0.769 78 G N -1.833 106.954 108.800 -0.021 0.000 3.651 78 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.279 78 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.279 78 G C 0.813 175.699 174.900 -0.022 0.000 1.024 78 G CA -0.137 44.942 45.100 -0.036 0.000 0.813 78 G HN 0.061 nan 8.290 nan 0.000 0.518 79 D N 0.992 121.386 120.400 -0.009 0.000 2.183 79 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 79 D C 2.732 179.032 176.300 -0.001 0.000 0.969 79 D CA 0.691 54.688 54.000 -0.004 0.000 0.842 79 D CB 0.260 41.062 40.800 0.003 0.000 0.957 79 D HN 0.533 nan 8.370 nan 0.000 0.484 80 L N -1.135 120.092 121.223 0.007 0.000 2.131 80 L HA 0.187 4.527 4.340 -0.000 0.000 0.206 80 L C 2.474 179.342 176.870 -0.004 0.000 1.087 80 L CA 1.089 55.940 54.840 0.017 0.000 0.767 80 L CB -0.724 41.361 42.059 0.043 0.000 0.917 80 L HN -0.184 nan 8.230 nan 0.000 0.441 81 A N 1.275 124.087 122.820 -0.014 0.000 1.903 81 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 81 A C 2.578 180.134 177.584 -0.047 0.000 1.191 81 A CA 2.550 54.567 52.037 -0.034 0.000 0.638 81 A CB -1.120 17.851 19.000 -0.048 0.000 0.823 81 A HN 0.606 nan 8.150 nan 0.000 0.451 82 A N -0.427 122.370 122.820 -0.038 0.000 1.972 82 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 82 A C 1.975 179.530 177.584 -0.048 0.000 1.169 82 A CA 1.471 53.484 52.037 -0.041 0.000 0.635 82 A CB -0.613 18.370 19.000 -0.028 0.000 0.810 82 A HN 0.541 nan 8.150 nan 0.000 0.446 83 I N -0.912 119.635 120.570 -0.039 0.000 3.291 83 I HA -0.111 4.059 4.170 -0.000 0.000 0.279 83 I C 1.621 177.680 176.117 -0.097 0.000 1.294 83 I CA 0.561 61.837 61.300 -0.040 0.000 1.428 83 I CB -0.069 37.930 38.000 -0.001 0.000 1.070 83 I HN 0.272 nan 8.210 nan 0.000 0.478 84 L N 0.049 121.196 121.223 -0.128 0.000 2.526 84 L HA 0.338 4.678 4.340 -0.000 0.000 0.210 84 L C 1.455 178.199 176.870 -0.209 0.000 1.048 84 L CA -0.028 54.661 54.840 -0.251 0.000 0.852 84 L CB -0.182 41.746 42.059 -0.219 0.000 1.128 84 L HN -0.018 nan 8.230 nan 0.000 0.482 85 A N 1.820 124.565 122.820 -0.126 0.000 2.655 85 A HA 0.155 4.475 4.320 -0.000 0.000 0.297 85 A C 0.137 177.667 177.584 -0.091 0.000 1.461 85 A CA 0.176 52.154 52.037 -0.098 0.000 1.146 85 A CB -1.111 17.849 19.000 -0.067 0.000 1.108 85 A HN 0.542 nan 8.150 nan 0.000 0.550 86 N N 1.233 119.870 118.700 -0.104 0.000 2.402 86 N HA -0.218 4.522 4.740 -0.000 0.000 0.292 86 N C 0.338 175.801 175.510 -0.079 0.000 1.488 86 N CA 0.701 53.699 53.050 -0.087 0.000 0.667 86 N CB -0.237 38.210 38.487 -0.066 0.000 0.954 86 N HN 1.394 nan 8.380 nan 0.000 0.478 87 S N 0.952 116.601 115.700 -0.085 0.000 3.029 87 S HA 0.110 4.580 4.470 -0.000 0.000 0.146 87 S C -0.007 174.551 174.600 -0.071 0.000 0.800 87 S CA -0.465 57.694 58.200 -0.069 0.000 1.619 87 S CB -0.180 62.981 63.200 -0.065 0.000 1.119 87 S HN 0.323 nan 8.310 nan 0.000 0.632 88 L N 0.937 122.106 121.223 -0.091 0.000 2.585 88 L HA 0.734 5.074 4.340 -0.000 0.000 0.260 88 L C 0.233 177.064 176.870 -0.065 0.000 1.085 88 L CA -0.852 53.940 54.840 -0.079 0.000 0.913 88 L CB 0.515 42.506 42.059 -0.112 0.000 1.638 88 L HN 0.090 nan 8.230 nan 0.000 0.531 89 E N 0.388 120.558 120.200 -0.051 0.000 3.956 89 E HA 0.088 4.438 4.350 -0.000 0.000 0.177 89 E C -1.188 175.390 176.600 -0.036 0.000 1.028 89 E CA -0.056 56.318 56.400 -0.045 0.000 1.463 89 E CB 0.790 30.469 29.700 -0.035 0.000 1.145 89 E HN 0.489 nan 8.360 nan 0.000 0.423 90 E N -0.446 119.728 120.200 -0.043 0.000 2.416 90 E HA -0.224 4.126 4.350 -0.000 0.000 0.249 90 E C 0.803 177.412 176.600 0.014 0.000 1.124 90 E CA 1.215 57.597 56.400 -0.029 0.000 0.732 90 E CB -1.915 27.758 29.700 -0.045 0.000 1.286 90 E HN 0.670 nan 8.360 nan 0.000 0.394 91 G N -0.800 108.026 108.800 0.043 0.000 3.953 91 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.175 91 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.175 91 G C -0.094 174.851 174.900 0.075 0.000 0.875 91 G CA -0.085 45.051 45.100 0.060 0.000 0.908 91 G HN 0.198 nan 8.290 nan 0.000 0.367 92 D N 1.102 121.534 120.400 0.054 0.000 2.567 92 D HA 0.255 4.895 4.640 -0.000 0.000 0.228 92 D C 0.383 176.750 176.300 0.111 0.000 1.185 92 D CA 0.758 54.789 54.000 0.052 0.000 0.874 92 D CB 0.680 41.491 40.800 0.019 0.000 1.219 92 D HN 0.255 nan 8.370 nan 0.000 0.494 93 I N 1.329 121.952 120.570 0.088 0.000 2.525 93 I HA 0.255 4.425 4.170 -0.000 0.000 0.301 93 I C -0.296 175.915 176.117 0.157 0.000 0.992 93 I CA -0.715 60.656 61.300 0.119 0.000 1.162 93 I CB 1.089 39.136 38.000 0.079 0.000 1.332 93 I HN 0.138 nan 8.210 nan 0.000 0.458 94 L N 6.090 127.442 121.223 0.214 0.000 2.316 94 L HA 0.475 4.815 4.340 -0.000 0.000 0.280 94 L C -1.471 175.524 176.870 0.208 0.000 1.006 94 L CA -0.435 54.540 54.840 0.224 0.000 0.836 94 L CB 0.964 43.220 42.059 0.327 0.000 1.221 94 L HN 0.562 nan 8.230 nan 0.000 0.418 95 F N 6.535 126.531 119.950 0.077 0.000 2.408 95 F HA 0.563 5.090 4.527 -0.000 0.000 0.344 95 F C -0.297 175.563 175.800 0.100 0.000 1.112 95 F CA -0.615 57.437 58.000 0.086 0.000 1.096 95 F CB 0.997 40.036 39.000 0.064 0.000 1.129 95 F HN 0.348 nan 8.300 nan 0.000 0.486 96 I N 5.823 126.030 120.570 -0.605 0.000 2.464 96 I HA 0.181 4.351 4.170 -0.000 0.000 0.277 96 I C -0.761 175.005 176.117 -0.586 0.000 1.040 96 I CA -0.755 60.336 61.300 -0.350 0.000 1.153 96 I CB 0.905 38.845 38.000 -0.100 0.000 1.274 96 I HN 0.496 nan 8.210 nan 0.000 0.469 97 D N 4.869 125.101 120.400 -0.280 0.000 2.339 97 D HA 0.102 4.742 4.640 -0.000 0.000 0.245 97 D C 0.623 176.933 176.300 0.016 0.000 1.115 97 D CA 0.433 54.440 54.000 0.012 0.000 0.917 97 D CB 0.859 41.929 40.800 0.449 0.000 1.192 97 D HN 0.564 nan 8.370 nan 0.000 0.428 98 E N 0.593 120.826 120.200 0.054 0.000 2.660 98 E HA -0.278 4.072 4.350 -0.000 0.000 0.260 98 E C 1.247 177.821 176.600 -0.042 0.000 1.122 98 E CA 0.209 56.639 56.400 0.051 0.000 0.755 98 E CB -1.266 28.447 29.700 0.021 0.000 1.345 98 E HN 0.536 nan 8.360 nan 0.000 0.421 99 I N 0.541 121.096 120.570 -0.025 0.000 2.315 99 I HA -0.333 3.837 4.170 -0.000 0.000 0.251 99 I C 2.384 178.494 176.117 -0.011 0.000 1.125 99 I CA 2.391 63.681 61.300 -0.018 0.000 1.392 99 I CB -0.093 37.916 38.000 0.015 0.000 1.065 99 I HN 0.454 nan 8.210 nan 0.000 0.424 100 H N 0.527 119.570 119.070 -0.047 0.000 2.518 100 H HA -0.054 4.502 4.556 -0.000 0.000 0.292 100 H C 0.986 176.303 175.328 -0.018 0.000 1.068 100 H CA 0.711 56.734 56.048 -0.042 0.000 1.275 100 H CB -0.428 29.278 29.762 -0.093 0.000 1.375 100 H HN 0.242 nan 8.280 nan 0.000 0.563 101 R N 1.445 121.577 120.500 -0.613 0.000 2.937 101 R HA 0.359 4.698 4.340 -0.000 0.000 0.264 101 R C -0.998 175.191 176.300 -0.184 0.000 1.334 101 R CA -0.241 55.593 56.100 -0.443 0.000 1.516 101 R CB 0.492 30.476 30.300 -0.527 0.000 1.187 101 R HN 0.281 nan 8.270 nan 0.000 0.609 102 L N 0.201 121.366 121.223 -0.097 0.000 2.323 102 L HA 0.469 4.809 4.340 -0.000 0.000 0.265 102 L C 0.372 177.224 176.870 -0.030 0.000 1.012 102 L CA -1.146 53.667 54.840 -0.044 0.000 0.820 102 L CB 2.051 44.105 42.059 -0.009 0.000 1.334 102 L HN 0.298 nan 8.230 nan 0.000 0.427 103 S N 0.345 116.034 115.700 -0.019 0.000 2.561 103 S HA 0.011 4.481 4.470 -0.000 0.000 0.294 103 S C 1.249 175.838 174.600 -0.019 0.000 1.294 103 S CA -0.246 57.944 58.200 -0.015 0.000 1.055 103 S CB 0.533 63.730 63.200 -0.005 0.000 0.819 103 S HN 0.563 nan 8.310 nan 0.000 0.503 104 R N 1.486 121.975 120.500 -0.019 0.000 2.178 104 R HA -0.230 4.110 4.340 -0.000 0.000 0.257 104 R C 2.237 178.509 176.300 -0.047 0.000 1.163 104 R CA 1.984 58.069 56.100 -0.024 0.000 0.981 104 R CB -0.218 30.070 30.300 -0.020 0.000 0.878 104 R HN 0.779 nan 8.270 nan 0.000 0.454 105 Q N -1.403 118.366 119.800 -0.052 0.000 2.442 105 Q HA 0.180 4.520 4.340 -0.000 0.000 0.228 105 Q C 2.011 177.959 176.000 -0.087 0.000 0.902 105 Q CA 0.809 56.553 55.803 -0.097 0.000 0.933 105 Q CB -0.175 28.519 28.738 -0.072 0.000 1.071 105 Q HN 0.181 nan 8.270 nan 0.000 0.562 106 A N 2.991 125.801 122.820 -0.017 0.000 1.971 106 A HA -0.294 4.026 4.320 -0.000 0.000 0.222 106 A C 2.035 179.610 177.584 -0.015 0.000 1.182 106 A CA 2.156 54.202 52.037 0.015 0.000 0.649 106 A CB -0.701 18.308 19.000 0.015 0.000 0.818 106 A HN 0.699 nan 8.150 nan 0.000 0.458 107 E N -0.555 119.616 120.200 -0.049 0.000 2.482 107 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 107 E C 1.393 177.842 176.600 -0.252 0.000 1.047 107 E CA 0.847 57.218 56.400 -0.048 0.000 0.869 107 E CB -0.164 29.548 29.700 0.019 0.000 0.836 107 E HN 0.779 nan 8.360 nan 0.000 0.520 108 E N 0.502 120.472 120.200 -0.382 0.000 2.102 108 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 108 E C 0.902 177.110 176.600 -0.653 0.000 0.971 108 E CA 0.375 56.317 56.400 -0.764 0.000 0.821 108 E CB 0.029 29.389 29.700 -0.567 0.000 0.777 108 E HN 0.371 nan 8.360 nan 0.000 0.460 109 H N 0.536 119.454 119.070 -0.253 0.000 3.109 109 H HA 0.134 4.690 4.556 -0.000 0.000 0.298 109 H C 0.976 176.259 175.328 -0.075 0.000 1.248 109 H CA 0.395 56.362 56.048 -0.135 0.000 1.204 109 H CB 0.004 29.722 29.762 -0.073 0.000 1.367 109 H HN 0.134 nan 8.280 nan 0.000 0.592 110 L N -1.046 120.161 121.223 -0.027 0.000 2.948 110 L HA 0.007 4.347 4.340 -0.000 0.000 0.259 110 L C 1.138 178.138 176.870 0.217 0.000 1.136 110 L CA -0.010 54.891 54.840 0.102 0.000 0.959 110 L CB 0.246 42.363 42.059 0.097 0.000 1.370 110 L HN 0.093 nan 8.230 nan 0.000 0.552 111 Y N 0.562 120.862 120.300 -0.000 0.000 2.263 111 Y HA 0.012 4.562 4.550 -0.000 0.000 0.292 111 Y C -0.454 175.427 175.900 -0.031 0.000 1.130 111 Y CA -0.318 57.751 58.100 -0.052 0.000 1.179 111 Y CB -2.184 36.245 38.460 -0.052 0.000 0.998 111 Y HN 0.202 nan 8.280 nan 0.000 0.532 112 P HA -0.164 nan 4.420 nan 0.000 0.215 112 P C 1.329 178.703 177.300 0.122 0.000 1.157 112 P CA 2.487 65.657 63.100 0.117 0.000 0.874 112 P CB -0.126 31.647 31.700 0.120 0.000 0.790 113 A N -1.627 121.314 122.820 0.201 0.000 2.264 113 A HA -0.064 4.256 4.320 -0.000 0.000 0.207 113 A C 1.821 179.536 177.584 0.219 0.000 1.196 113 A CA 0.731 52.965 52.037 0.329 0.000 0.778 113 A CB -1.244 18.078 19.000 0.538 0.000 0.779 113 A HN 0.117 nan 8.150 nan 0.000 0.483 114 M N 0.384 120.008 119.600 0.040 0.000 2.351 114 M HA -0.035 4.445 4.480 -0.000 0.000 0.250 114 M C 2.009 178.238 176.300 -0.118 0.000 1.145 114 M CA 1.972 57.142 55.300 -0.217 0.000 1.192 114 M CB -0.993 31.390 32.600 -0.361 0.000 1.267 114 M HN 0.628 nan 8.290 nan 0.000 0.467 115 E N -0.042 120.095 120.200 -0.103 0.000 2.147 115 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 115 E C 0.572 177.116 176.600 -0.094 0.000 1.005 115 E CA 1.920 58.262 56.400 -0.096 0.000 0.810 115 E CB -0.056 29.588 29.700 -0.094 0.000 0.736 115 E HN 0.564 nan 8.360 nan 0.000 0.460 116 D N -1.587 118.747 120.400 -0.110 0.000 2.474 116 D HA 0.091 4.731 4.640 -0.000 0.000 0.108 116 D C 0.224 176.536 176.300 0.020 0.000 1.491 116 D CA 0.746 54.636 54.000 -0.183 0.000 1.401 116 D CB 0.392 40.840 40.800 -0.586 0.000 2.273 116 D HN 0.349 nan 8.370 nan 0.000 0.229 117 F N 0.296 120.337 119.950 0.152 0.000 2.769 117 F HA 0.268 4.795 4.527 -0.000 0.000 0.310 117 F C -0.524 175.357 175.800 0.135 0.000 1.223 117 F CA -1.129 57.001 58.000 0.218 0.000 0.884 117 F CB -1.116 38.000 39.000 0.194 0.000 1.562 117 F HN -0.082 nan 8.300 nan 0.000 0.486 118 V N -1.294 118.705 119.914 0.141 0.000 3.463 118 V HA 0.736 4.856 4.120 -0.000 0.000 0.302 118 V C 0.415 176.587 176.094 0.129 0.000 1.097 118 V CA -0.667 61.711 62.300 0.129 0.000 1.003 118 V CB 1.948 33.783 31.823 0.019 0.000 1.229 118 V HN 0.394 nan 8.190 nan 0.000 0.444 119 M N 1.706 121.360 119.600 0.090 0.000 5.177 119 M HA 0.294 4.774 4.480 -0.000 0.000 0.606 119 M C -1.286 175.037 176.300 0.038 0.000 2.347 119 M CA -0.442 54.900 55.300 0.071 0.000 0.353 119 M CB -0.133 32.493 32.600 0.045 0.000 1.530 119 M HN 0.921 nan 8.290 nan 0.000 0.654 120 D N 2.236 122.671 120.400 0.058 0.000 2.520 120 D HA 0.150 4.790 4.640 -0.000 0.000 0.243 120 D C 0.266 176.590 176.300 0.039 0.000 1.160 120 D CA 0.670 54.697 54.000 0.046 0.000 0.877 120 D CB 0.848 41.682 40.800 0.057 0.000 1.150 120 D HN 0.488 nan 8.370 nan 0.000 0.494 121 I N 3.203 123.758 120.570 -0.026 0.000 2.307 121 I HA 0.064 4.233 4.170 -0.000 0.000 0.287 121 I C 0.336 176.450 176.117 -0.005 0.000 1.054 121 I CA -0.837 60.402 61.300 -0.102 0.000 1.218 121 I CB 0.892 38.802 38.000 -0.150 0.000 1.398 121 I HN -0.034 nan 8.210 nan 0.000 0.475 122 V N 7.316 127.287 119.914 0.095 0.000 2.901 122 V HA 0.101 4.221 4.120 -0.000 0.000 0.307 122 V C 0.204 176.322 176.094 0.040 0.000 1.084 122 V CA 0.409 62.757 62.300 0.080 0.000 1.184 122 V CB 1.132 33.023 31.823 0.113 0.000 0.941 122 V HN 0.618 nan 8.190 nan 0.000 0.493 123 I N 1.830 122.414 120.570 0.025 0.000 2.785 123 I HA 0.743 4.913 4.170 -0.000 0.000 0.293 123 I C -0.431 175.693 176.117 0.011 0.000 1.446 123 I CA 0.018 61.325 61.300 0.012 0.000 1.028 123 I CB 2.102 40.102 38.000 0.000 0.000 1.349 123 I HN 0.885 nan 8.210 nan 0.000 0.438 124 G N 5.632 114.437 108.800 0.008 0.000 2.404 124 G HA2 0.255 4.214 3.960 -0.000 0.000 0.298 124 G HA3 0.255 4.214 3.960 -0.000 0.000 0.298 124 G C -1.066 173.837 174.900 0.005 0.000 1.577 124 G CA -0.292 44.812 45.100 0.006 0.000 0.847 124 G HN 0.489 nan 8.290 nan 0.000 0.598 125 Q N -0.498 119.305 119.800 0.004 0.000 2.471 125 Q HA 0.367 4.707 4.340 -0.000 0.000 0.241 125 Q C 0.998 176.999 176.000 0.003 0.000 0.886 125 Q CA 1.093 56.898 55.803 0.003 0.000 0.953 125 Q CB 1.911 30.650 28.738 0.001 0.000 1.108 125 Q HN 1.886 nan 8.270 nan 0.000 0.575 126 G N 2.652 111.454 108.800 0.003 0.000 2.046 126 G HA2 0.248 4.208 3.960 -0.000 0.000 0.180 126 G HA3 0.248 4.208 3.960 -0.000 0.000 0.180 126 G C -2.779 172.122 174.900 0.002 0.000 1.990 126 G CA -1.004 44.098 45.100 0.002 0.000 0.997 126 G HN -0.037 nan 8.290 nan 0.000 0.592 127 P HA 0.649 nan 4.420 nan 0.000 0.279 127 P C 0.713 178.015 177.300 0.003 0.000 1.239 127 P CA 0.033 63.135 63.100 0.003 0.000 0.789 127 P CB 1.187 32.889 31.700 0.003 0.000 0.933 128 A N 1.898 124.720 122.820 0.004 0.000 2.639 128 A HA 0.314 4.634 4.320 -0.000 0.000 0.229 128 A C 0.848 178.435 177.584 0.005 0.000 1.062 128 A CA 0.787 52.827 52.037 0.006 0.000 0.761 128 A CB -0.324 18.680 19.000 0.008 0.000 0.988 128 A HN 0.697 nan 8.150 nan 0.000 0.510 129 A N 2.483 125.307 122.820 0.006 0.000 3.699 129 A HA 0.602 4.922 4.320 -0.000 0.000 0.167 129 A C 1.343 178.931 177.584 0.007 0.000 1.780 129 A CA 0.255 52.295 52.037 0.005 0.000 1.483 129 A CB -0.111 18.891 19.000 0.004 0.000 1.720 129 A HN 0.880 nan 8.150 nan 0.000 0.671 130 R N -1.594 118.910 120.500 0.006 0.000 1.006 130 R HA 0.510 4.850 4.340 -0.000 0.000 0.064 130 R C -0.480 175.827 176.300 0.011 0.000 0.561 130 R CA 0.692 56.796 56.100 0.008 0.000 2.109 130 R CB -0.454 29.850 30.300 0.006 0.000 0.629 130 R HN 0.624 nan 8.270 nan 0.000 0.779 131 T N 0.119 114.679 114.554 0.011 0.000 3.933 131 T HA 0.324 4.674 4.350 -0.000 0.000 0.379 131 T C -1.076 173.631 174.700 0.010 0.000 1.232 131 T CA -0.619 61.490 62.100 0.015 0.000 1.122 131 T CB 0.470 69.353 68.868 0.024 0.000 1.239 131 T HN 0.322 nan 8.240 nan 0.000 0.475 132 I N 5.239 125.811 120.570 0.003 0.000 2.581 132 I HA 0.552 4.722 4.170 -0.000 0.000 0.288 132 I C 0.854 176.972 176.117 0.001 0.000 1.047 132 I CA -0.716 60.583 61.300 -0.002 0.000 1.374 132 I CB 0.792 38.783 38.000 -0.015 0.000 1.423 132 I HN 0.591 nan 8.210 nan 0.000 0.549 133 R N 5.360 125.864 120.500 0.007 0.000 2.807 133 R HA 0.770 5.110 4.340 -0.000 0.000 0.276 133 R C -1.146 175.166 176.300 0.020 0.000 0.979 133 R CA -0.894 55.217 56.100 0.019 0.000 0.928 133 R CB 1.804 32.120 30.300 0.028 0.000 1.191 133 R HN 0.548 nan 8.270 nan 0.000 0.471 134 L N -0.191 121.052 121.223 0.033 0.000 2.666 134 L HA 0.472 4.812 4.340 -0.000 0.000 0.213 134 L C 0.171 177.078 176.870 0.062 0.000 1.734 134 L CA -0.569 54.289 54.840 0.030 0.000 2.979 134 L CB 0.353 42.419 42.059 0.013 0.000 2.784 134 L HN 0.870 nan 8.230 nan 0.000 0.797 135 E N 0.224 120.468 120.200 0.073 0.000 2.847 135 E HA 0.155 4.505 4.350 -0.000 0.000 0.233 135 E C -1.599 175.025 176.600 0.040 0.000 1.052 135 E CA -0.232 56.230 56.400 0.104 0.000 1.179 135 E CB 0.146 29.869 29.700 0.039 0.000 1.080 135 E HN 0.150 nan 8.360 nan 0.000 0.401 136 L N 2.298 123.576 121.223 0.092 0.000 2.540 136 L HA 0.212 4.552 4.340 -0.000 0.000 0.276 136 L C -1.773 175.058 176.870 -0.065 0.000 1.212 136 L CA -0.798 54.031 54.840 -0.019 0.000 0.893 136 L CB -0.718 41.343 42.059 0.002 0.000 1.138 136 L HN 0.169 nan 8.230 nan 0.000 0.491 137 P HA 0.064 nan 4.420 nan 0.000 0.274 137 P C -0.841 176.441 177.300 -0.031 0.000 1.260 137 P CA -0.624 62.311 63.100 -0.275 0.000 0.793 137 P CB 0.346 31.920 31.700 -0.210 0.000 1.048 138 R N 0.821 121.313 120.500 -0.013 0.000 2.267 138 R HA 0.499 4.839 4.340 -0.000 0.000 0.319 138 R C -0.347 176.170 176.300 0.362 0.000 1.067 138 R CA -0.186 56.084 56.100 0.282 0.000 0.936 138 R CB -0.525 29.876 30.300 0.167 0.000 1.006 138 R HN 0.412 nan 8.270 nan 0.000 0.452 139 F N -1.046 118.929 119.950 0.041 0.000 2.664 139 F HA 0.559 5.086 4.527 -0.000 0.000 0.317 139 F C -0.999 174.772 175.800 -0.049 0.000 1.108 139 F CA -1.709 56.288 58.000 -0.006 0.000 0.957 139 F CB 1.045 40.036 39.000 -0.015 0.000 1.365 139 F HN 0.468 nan 8.300 nan 0.000 0.475 140 T N 0.731 115.199 114.554 -0.144 0.000 2.794 140 T HA 0.659 5.009 4.350 -0.000 0.000 0.280 140 T C -1.070 173.420 174.700 -0.350 0.000 0.987 140 T CA -0.572 61.350 62.100 -0.296 0.000 0.993 140 T CB 1.253 70.065 68.868 -0.093 0.000 0.939 140 T HN 1.010 nan 8.240 nan 0.000 0.449 141 L N 4.607 125.467 121.223 -0.605 0.000 2.307 141 L HA 0.622 4.962 4.340 -0.000 0.000 0.284 141 L C -1.216 175.600 176.870 -0.090 0.000 1.023 141 L CA -1.259 53.335 54.840 -0.410 0.000 0.810 141 L CB 0.855 42.478 42.059 -0.726 0.000 1.231 141 L HN 0.645 nan 8.230 nan 0.000 0.423 142 I N 5.002 125.613 120.570 0.069 0.000 2.382 142 I HA 0.385 4.555 4.170 -0.000 0.000 0.286 142 I C 0.426 176.520 176.117 -0.039 0.000 1.002 142 I CA -0.366 61.033 61.300 0.166 0.000 1.135 142 I CB 1.174 39.379 38.000 0.342 0.000 1.288 142 I HN 0.704 nan 8.210 nan 0.000 0.448 143 G N 5.412 114.299 108.800 0.145 0.000 3.039 143 G HA2 0.639 4.599 3.960 -0.000 0.000 0.329 143 G HA3 0.639 4.599 3.960 -0.000 0.000 0.329 143 G C -0.188 174.576 174.900 -0.226 0.000 1.361 143 G CA -0.286 44.803 45.100 -0.018 0.000 1.088 143 G HN 0.711 nan 8.290 nan 0.000 0.501 144 A N 2.200 124.834 122.820 -0.311 0.000 2.302 144 A HA 0.881 5.201 4.320 -0.000 0.000 0.285 144 A C 0.290 177.821 177.584 -0.088 0.000 1.105 144 A CA -0.256 51.721 52.037 -0.098 0.000 0.816 144 A CB 1.072 20.155 19.000 0.138 0.000 1.067 144 A HN 0.491 nan 8.150 nan 0.000 0.489 145 T N 0.712 115.199 114.554 -0.112 0.000 2.881 145 T HA 0.419 4.769 4.350 -0.000 0.000 0.290 145 T C 1.258 175.856 174.700 -0.169 0.000 1.000 145 T CA 0.245 62.261 62.100 -0.139 0.000 0.978 145 T CB 1.513 70.187 68.868 -0.322 0.000 0.997 145 T HN 0.849 nan 8.240 nan 0.000 0.443 146 T N 0.106 114.605 114.554 -0.093 0.000 3.023 146 T HA 0.084 4.434 4.350 -0.000 0.000 0.266 146 T C 0.906 175.488 174.700 -0.195 0.000 1.093 146 T CA 0.339 62.383 62.100 -0.093 0.000 1.129 146 T CB 0.218 69.083 68.868 -0.005 0.000 0.899 146 T HN 0.520 nan 8.240 nan 0.000 0.491 147 R N 0.855 121.133 120.500 -0.370 0.000 2.928 147 R HA 0.308 4.648 4.340 -0.000 0.000 0.248 147 R C -2.692 173.262 176.300 -0.577 0.000 1.796 147 R CA -1.240 54.616 56.100 -0.405 0.000 1.477 147 R CB 0.989 31.099 30.300 -0.317 0.000 1.484 147 R HN 0.061 nan 8.270 nan 0.000 0.623 148 P HA -0.056 nan 4.420 nan 0.000 0.213 148 P C 1.126 178.219 177.300 -0.345 0.000 1.170 148 P CA 1.912 64.614 63.100 -0.664 0.000 0.893 148 P CB 0.200 31.015 31.700 -1.475 0.000 0.784 149 G N 0.200 108.867 108.800 -0.221 0.000 2.767 149 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.360 149 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.360 149 G C 0.318 175.192 174.900 -0.043 0.000 1.050 149 G CA 0.901 45.951 45.100 -0.083 0.000 0.914 149 G HN 0.477 nan 8.290 nan 0.000 0.805 150 L N 1.080 122.271 121.223 -0.052 0.000 2.725 150 L HA 0.591 4.930 4.340 -0.000 0.000 0.270 150 L C 0.360 177.222 176.870 -0.013 0.000 1.422 150 L CA 0.116 54.947 54.840 -0.016 0.000 0.770 150 L CB 0.190 42.248 42.059 -0.002 0.000 1.081 150 L HN 0.611 nan 8.230 nan 0.000 0.527 151 I N -0.864 119.690 120.570 -0.028 0.000 4.670 151 I HA 0.079 4.249 4.170 -0.000 0.000 0.339 151 I C 0.272 176.433 176.117 0.072 0.000 1.310 151 I CA 0.264 61.587 61.300 0.038 0.000 1.288 151 I CB 1.130 39.174 38.000 0.074 0.000 1.427 151 I HN 0.139 nan 8.210 nan 0.000 0.494 152 T N 3.468 118.033 114.554 0.019 0.000 3.477 152 T HA 0.528 4.878 4.350 -0.000 0.000 0.347 152 T C 0.816 175.561 174.700 0.075 0.000 1.567 152 T CA -0.157 61.970 62.100 0.046 0.000 1.169 152 T CB 0.110 68.964 68.868 -0.023 0.000 1.196 152 T HN 0.288 nan 8.240 nan 0.000 0.768 153 A N 4.022 126.896 122.820 0.090 0.000 2.665 153 A HA 0.041 4.361 4.320 -0.000 0.000 0.267 153 A C -0.711 176.932 177.584 0.098 0.000 1.243 153 A CA -0.506 51.586 52.037 0.092 0.000 1.029 153 A CB -0.510 18.554 19.000 0.106 0.000 1.110 153 A HN 0.404 nan 8.150 nan 0.000 0.538 154 P HA -0.176 nan 4.420 nan 0.000 0.222 154 P C 1.170 178.480 177.300 0.017 0.000 1.139 154 P CA 1.462 64.591 63.100 0.049 0.000 0.790 154 P CB -0.365 31.364 31.700 0.048 0.000 0.757 155 L N -2.280 119.000 121.223 0.094 0.000 2.549 155 L HA -0.096 4.244 4.340 -0.000 0.000 0.230 155 L C 1.777 178.721 176.870 0.123 0.000 1.162 155 L CA 1.333 56.217 54.840 0.073 0.000 0.834 155 L CB -1.670 40.585 42.059 0.328 0.000 0.947 155 L HN -0.001 nan 8.230 nan 0.000 0.452 156 L N -2.780 118.512 121.223 0.115 0.000 2.201 156 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 156 L C 2.209 179.130 176.870 0.086 0.000 1.105 156 L CA 1.349 56.270 54.840 0.135 0.000 0.775 156 L CB -0.979 41.132 42.059 0.086 0.000 0.913 156 L HN 0.247 nan 8.230 nan 0.000 0.440 157 S N 0.682 116.374 115.700 -0.014 0.000 2.343 157 S HA -0.130 4.340 4.470 -0.000 0.000 0.219 157 S C 1.999 176.526 174.600 -0.122 0.000 1.033 157 S CA 1.562 59.717 58.200 -0.075 0.000 1.014 157 S CB -0.314 62.807 63.200 -0.132 0.000 0.915 157 S HN 0.377 nan 8.310 nan 0.000 0.435 158 R N 0.488 120.837 120.500 -0.253 0.000 2.117 158 R HA 0.111 4.451 4.340 -0.000 0.000 0.243 158 R C 0.288 176.383 176.300 -0.342 0.000 1.143 158 R CA 0.628 56.507 56.100 -0.368 0.000 0.968 158 R CB -0.819 29.152 30.300 -0.549 0.000 0.863 158 R HN 0.312 nan 8.270 nan 0.000 0.444 159 F N -0.493 119.345 119.950 -0.188 0.000 2.563 159 F HA 0.075 4.602 4.527 0.000 0.000 0.363 159 F C 1.909 177.683 175.800 -0.043 0.000 1.123 159 F CA 0.464 58.425 58.000 -0.064 0.000 1.307 159 F CB 0.778 39.792 39.000 0.024 0.000 1.115 159 F HN 0.086 nan 8.300 nan 0.000 0.592 160 G N 4.284 113.230 108.800 0.244 0.000 2.688 160 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.211 160 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.211 160 G C 0.347 175.321 174.900 0.124 0.000 1.399 160 G CA 0.135 45.328 45.100 0.155 0.000 0.901 160 G HN 0.651 nan 8.290 nan 0.000 0.555 161 I N -0.441 120.187 120.570 0.095 0.000 2.353 161 I HA 0.557 4.727 4.170 -0.000 0.000 0.293 161 I C -0.984 175.109 176.117 -0.038 0.000 0.992 161 I CA -0.882 60.403 61.300 -0.025 0.000 1.268 161 I CB 2.042 39.946 38.000 -0.161 0.000 1.387 161 I HN -0.094 nan 8.210 nan 0.000 0.478 162 V N 5.498 125.346 119.914 -0.109 0.000 2.257 162 V HA 0.242 4.362 4.120 -0.000 0.000 0.269 162 V C -0.121 175.803 176.094 -0.283 0.000 1.040 162 V CA -0.342 61.841 62.300 -0.195 0.000 0.813 162 V CB 0.241 31.927 31.823 -0.228 0.000 1.065 162 V HN 0.931 nan 8.190 nan 0.000 0.457 163 E N 2.523 122.576 120.200 -0.244 0.000 2.191 163 E HA 0.604 4.954 4.350 -0.000 0.000 0.274 163 E C -0.292 176.164 176.600 -0.241 0.000 0.948 163 E CA -0.812 55.424 56.400 -0.274 0.000 0.802 163 E CB 1.089 30.651 29.700 -0.231 0.000 1.137 163 E HN 0.776 nan 8.360 nan 0.000 0.397 164 H N 1.681 120.640 119.070 -0.185 0.000 2.509 164 H HA 0.658 5.214 4.556 -0.000 0.000 0.359 164 H C -0.753 174.572 175.328 -0.005 0.000 1.253 164 H CA -1.035 54.955 56.048 -0.098 0.000 1.373 164 H CB 0.731 30.422 29.762 -0.118 0.000 1.555 164 H HN 0.487 nan 8.280 nan 0.000 0.586 165 L N 0.744 122.156 121.223 0.315 0.000 2.431 165 L HA 0.437 4.777 4.340 -0.000 0.000 0.266 165 L C -0.347 176.515 176.870 -0.013 0.000 0.978 165 L CA -0.703 54.245 54.840 0.179 0.000 0.822 165 L CB 2.207 44.340 42.059 0.122 0.000 1.310 165 L HN 0.745 nan 8.230 nan 0.000 0.409 166 E N 0.356 120.428 120.200 -0.213 0.000 2.469 166 E HA 0.477 4.827 4.350 -0.000 0.000 0.237 166 E C -1.611 174.521 176.600 -0.780 0.000 0.840 166 E CA -0.560 55.567 56.400 -0.455 0.000 0.894 166 E CB 1.104 30.665 29.700 -0.233 0.000 1.681 166 E HN 0.241 nan 8.360 nan 0.000 0.401 167 Y N 0.442 120.529 120.300 -0.355 0.000 2.319 167 Y HA 0.232 4.782 4.550 -0.000 0.000 0.328 167 Y C -0.453 175.204 175.900 -0.406 0.000 1.133 167 Y CA 0.148 58.037 58.100 -0.352 0.000 1.265 167 Y CB 0.447 38.824 38.460 -0.138 0.000 1.218 167 Y HN 0.308 nan 8.280 nan 0.000 0.508 168 Y N 1.885 122.280 120.300 0.158 0.000 2.751 168 Y HA 0.174 4.724 4.550 -0.000 0.000 0.333 168 Y C 0.673 176.609 175.900 0.060 0.000 1.122 168 Y CA -1.601 56.545 58.100 0.076 0.000 1.367 168 Y CB -0.655 37.815 38.460 0.016 0.000 1.242 168 Y HN 0.732 nan 8.280 nan 0.000 0.505 169 T N 0.652 115.321 114.554 0.191 0.000 2.439 169 T HA -0.220 4.130 4.350 -0.000 0.000 0.220 169 T C -1.675 173.077 174.700 0.086 0.000 0.978 169 T CA -0.641 61.529 62.100 0.116 0.000 1.282 169 T CB 0.108 69.037 68.868 0.102 0.000 1.010 169 T HN 0.358 nan 8.240 nan 0.000 0.402 170 P HA -0.131 nan 4.420 nan 0.000 0.216 170 P C 1.472 178.794 177.300 0.037 0.000 1.154 170 P CA 1.719 64.843 63.100 0.040 0.000 0.865 170 P CB 0.031 31.750 31.700 0.032 0.000 0.789 171 E N -0.175 120.047 120.200 0.037 0.000 2.001 171 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 171 E C 2.021 178.633 176.600 0.020 0.000 1.002 171 E CA 1.310 57.725 56.400 0.025 0.000 0.819 171 E CB -1.007 28.708 29.700 0.025 0.000 0.769 171 E HN 0.355 nan 8.360 nan 0.000 0.454 172 E N 0.355 120.574 120.200 0.032 0.000 2.086 172 E HA -0.227 4.123 4.350 -0.000 0.000 0.200 172 E C 2.166 178.768 176.600 0.003 0.000 1.012 172 E CA 1.147 57.552 56.400 0.009 0.000 0.812 172 E CB -0.253 29.467 29.700 0.034 0.000 0.743 172 E HN 0.202 nan 8.360 nan 0.000 0.453 173 L N 0.138 121.387 121.223 0.044 0.000 2.109 173 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 173 L C 2.600 179.483 176.870 0.021 0.000 1.086 173 L CA 0.861 55.725 54.840 0.041 0.000 0.760 173 L CB -0.551 41.551 42.059 0.071 0.000 0.910 173 L HN 0.156 nan 8.230 nan 0.000 0.437 174 A N -0.040 122.791 122.820 0.019 0.000 1.902 174 A HA -0.279 4.040 4.320 -0.000 0.000 0.217 174 A C 2.253 179.827 177.584 -0.016 0.000 1.181 174 A CA 1.801 53.842 52.037 0.006 0.000 0.623 174 A CB -0.562 18.443 19.000 0.009 0.000 0.818 174 A HN 0.515 nan 8.150 nan 0.000 0.443 175 Q N -0.331 119.459 119.800 -0.017 0.000 1.985 175 Q HA -0.131 4.209 4.340 -0.000 0.000 0.207 175 Q C 2.060 178.033 176.000 -0.044 0.000 0.996 175 Q CA 2.425 58.209 55.803 -0.032 0.000 0.851 175 Q CB -0.870 27.846 28.738 -0.037 0.000 0.921 175 Q HN 0.468 nan 8.270 nan 0.000 0.418 176 G N 0.657 109.428 108.800 -0.049 0.000 2.586 176 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 176 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 176 G C 1.510 176.380 174.900 -0.050 0.000 1.216 176 G CA 1.818 46.884 45.100 -0.055 0.000 0.786 176 G HN 0.351 nan 8.290 nan 0.000 0.583 177 V N 1.102 120.991 119.914 -0.042 0.000 2.353 177 V HA -0.413 3.707 4.120 -0.000 0.000 0.260 177 V C 2.681 178.714 176.094 -0.102 0.000 1.091 177 V CA 2.719 64.974 62.300 -0.075 0.000 1.088 177 V CB -0.609 31.167 31.823 -0.078 0.000 0.672 177 V HN 0.568 nan 8.190 nan 0.000 0.455 178 M N -0.336 119.218 119.600 -0.077 0.000 2.084 178 M HA -0.250 4.230 4.480 -0.000 0.000 0.259 178 M C 2.329 178.588 176.300 -0.067 0.000 1.072 178 M CA 2.262 57.518 55.300 -0.073 0.000 1.107 178 M CB -0.239 32.329 32.600 -0.053 0.000 1.299 178 M HN 0.166 nan 8.290 nan 0.000 0.413 179 R N 0.972 121.438 120.500 -0.055 0.000 2.249 179 R HA -0.136 4.204 4.340 -0.000 0.000 0.230 179 R C 0.718 176.988 176.300 -0.050 0.000 1.121 179 R CA 1.651 57.723 56.100 -0.047 0.000 0.997 179 R CB -0.688 29.587 30.300 -0.041 0.000 0.867 179 R HN 0.534 nan 8.270 nan 0.000 0.465 180 D N -1.115 119.247 120.400 -0.063 0.000 2.340 180 D HA 0.075 4.715 4.640 -0.000 0.000 0.220 180 D C 0.946 177.191 176.300 -0.091 0.000 1.039 180 D CA 0.827 54.787 54.000 -0.067 0.000 0.866 180 D CB 0.225 40.982 40.800 -0.071 0.000 0.913 180 D HN 0.274 nan 8.370 nan 0.000 0.523 181 A N 0.507 123.271 122.820 -0.094 0.000 2.208 181 A HA 0.030 4.349 4.320 -0.000 0.000 0.209 181 A C 1.054 178.600 177.584 -0.063 0.000 1.161 181 A CA 0.039 52.017 52.037 -0.098 0.000 0.782 181 A CB -0.003 18.940 19.000 -0.096 0.000 0.816 181 A HN 0.036 nan 8.150 nan 0.000 0.477 182 R N 0.267 120.738 120.500 -0.049 0.000 3.256 182 R HA 0.558 4.898 4.340 -0.000 0.000 0.263 182 R C -0.413 175.871 176.300 -0.026 0.000 1.388 182 R CA -0.148 55.932 56.100 -0.033 0.000 1.580 182 R CB 0.186 30.469 30.300 -0.028 0.000 1.255 182 R HN 0.354 nan 8.270 nan 0.000 0.640 183 L N 0.246 121.455 121.223 -0.024 0.000 3.361 183 L HA 0.437 4.777 4.340 -0.000 0.000 0.187 183 L C 0.314 177.180 176.870 -0.006 0.000 1.335 183 L CA -0.418 54.414 54.840 -0.013 0.000 1.736 183 L CB 0.385 42.437 42.059 -0.012 0.000 1.878 183 L HN 0.234 nan 8.230 nan 0.000 0.899 184 L N 0.933 122.155 121.223 -0.002 0.000 2.470 184 L HA 0.438 4.778 4.340 -0.000 0.000 0.256 184 L C -0.481 176.391 176.870 0.004 0.000 1.357 184 L CA -0.269 54.573 54.840 0.003 0.000 0.902 184 L CB 1.308 43.372 42.059 0.009 0.000 1.121 184 L HN 0.624 nan 8.230 nan 0.000 0.507 185 G N 1.604 110.404 108.800 -0.001 0.000 2.414 185 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.256 185 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.256 185 G C -0.776 174.123 174.900 -0.002 0.000 1.128 185 G CA 0.180 45.280 45.100 0.001 0.000 0.944 185 G HN 0.481 nan 8.290 nan 0.000 0.500 186 V N -0.431 119.475 119.914 -0.013 0.000 2.903 186 V HA 0.818 4.938 4.120 -0.000 0.000 0.289 186 V C -0.719 175.352 176.094 -0.037 0.000 1.355 186 V CA -0.507 61.780 62.300 -0.022 0.000 0.953 186 V CB 1.971 33.780 31.823 -0.024 0.000 1.102 186 V HN 1.209 nan 8.190 nan 0.000 0.435 187 R N 6.232 126.710 120.500 -0.037 0.000 2.439 187 R HA 0.785 5.125 4.340 -0.000 0.000 0.310 187 R C -1.563 174.705 176.300 -0.052 0.000 0.955 187 R CA -0.325 55.749 56.100 -0.043 0.000 0.853 187 R CB 1.666 31.948 30.300 -0.030 0.000 1.171 187 R HN 0.865 nan 8.270 nan 0.000 0.449 188 I N 2.412 122.939 120.570 -0.071 0.000 2.740 188 I HA 0.498 4.668 4.170 -0.000 0.000 0.303 188 I C -0.711 175.369 176.117 -0.062 0.000 1.044 188 I CA -0.718 60.536 61.300 -0.078 0.000 1.064 188 I CB 2.488 40.409 38.000 -0.132 0.000 1.249 188 I HN 0.805 nan 8.210 nan 0.000 0.433 189 T N 2.628 117.153 114.554 -0.050 0.000 2.927 189 T HA 0.217 4.567 4.350 -0.000 0.000 0.281 189 T C 0.686 175.363 174.700 -0.039 0.000 0.998 189 T CA -0.095 61.982 62.100 -0.038 0.000 1.019 189 T CB 1.585 70.438 68.868 -0.026 0.000 1.061 189 T HN 0.785 nan 8.240 nan 0.000 0.518 190 E N 1.461 121.642 120.200 -0.031 0.000 1.993 190 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 190 E C 1.880 178.468 176.600 -0.019 0.000 0.999 190 E CA 2.406 58.790 56.400 -0.027 0.000 0.850 190 E CB -0.464 29.223 29.700 -0.021 0.000 0.796 190 E HN 0.862 nan 8.360 nan 0.000 0.482 191 E N 0.806 120.999 120.200 -0.012 0.000 2.200 191 E HA -0.330 4.020 4.350 -0.000 0.000 0.211 191 E C 1.939 178.537 176.600 -0.004 0.000 1.048 191 E CA 2.003 58.400 56.400 -0.006 0.000 0.851 191 E CB -1.132 28.565 29.700 -0.005 0.000 0.747 191 E HN 0.337 nan 8.360 nan 0.000 0.462 192 A N 1.596 124.411 122.820 -0.008 0.000 1.841 192 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 192 A C 2.607 180.190 177.584 -0.002 0.000 1.199 192 A CA 2.576 54.610 52.037 -0.004 0.000 0.621 192 A CB -1.407 17.585 19.000 -0.013 0.000 0.835 192 A HN 0.482 nan 8.150 nan 0.000 0.445 193 A N -0.791 122.016 122.820 -0.023 0.000 2.093 193 A HA -0.140 4.180 4.320 -0.000 0.000 0.222 193 A C 1.982 179.567 177.584 0.001 0.000 1.162 193 A CA 1.735 53.752 52.037 -0.032 0.000 0.655 193 A CB -0.555 18.407 19.000 -0.063 0.000 0.805 193 A HN 0.439 nan 8.150 nan 0.000 0.461 194 L N -0.367 120.858 121.223 0.003 0.000 2.131 194 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 194 L C 2.502 179.388 176.870 0.026 0.000 1.092 194 L CA 1.589 56.437 54.840 0.013 0.000 0.759 194 L CB -1.382 40.682 42.059 0.009 0.000 0.903 194 L HN 0.476 nan 8.230 nan 0.000 0.435 195 E N 0.318 120.536 120.200 0.030 0.000 2.013 195 E HA -0.245 4.105 4.350 -0.000 0.000 0.202 195 E C 2.246 178.882 176.600 0.061 0.000 1.018 195 E CA 1.347 57.771 56.400 0.041 0.000 0.834 195 E CB -0.394 29.331 29.700 0.043 0.000 0.770 195 E HN 0.410 nan 8.360 nan 0.000 0.459 196 I N 1.108 121.738 120.570 0.100 0.000 2.091 196 I HA -0.327 3.843 4.170 -0.000 0.000 0.240 196 I C 2.601 178.779 176.117 0.102 0.000 1.046 196 I CA 1.716 63.117 61.300 0.169 0.000 1.306 196 I CB -1.033 37.148 38.000 0.302 0.000 1.018 196 I HN 0.217 nan 8.210 nan 0.000 0.404 197 G N 0.438 109.282 108.800 0.074 0.000 2.663 197 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.222 197 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.222 197 G C 1.728 176.645 174.900 0.029 0.000 1.146 197 G CA 1.183 46.312 45.100 0.048 0.000 0.764 197 G HN 0.291 nan 8.290 nan 0.000 0.608 198 R N 0.146 120.660 120.500 0.024 0.000 2.320 198 R HA 0.165 4.505 4.340 -0.000 0.000 0.211 198 R C 1.546 177.835 176.300 -0.018 0.000 0.931 198 R CA 0.040 56.145 56.100 0.008 0.000 1.071 198 R CB 0.047 30.363 30.300 0.027 0.000 1.025 198 R HN 0.195 nan 8.270 nan 0.000 0.495 199 R N -1.239 119.245 120.500 -0.025 0.000 2.397 199 R HA 0.223 4.563 4.340 -0.000 0.000 0.241 199 R C 0.014 176.231 176.300 -0.138 0.000 0.914 199 R CA 0.177 56.238 56.100 -0.066 0.000 1.071 199 R CB 0.855 31.142 30.300 -0.021 0.000 1.116 199 R HN -0.130 nan 8.270 nan 0.000 0.524 200 S N 1.665 117.304 115.700 -0.101 0.000 2.790 200 S HA 0.190 4.660 4.470 -0.000 0.000 0.202 200 S C -0.403 174.108 174.600 -0.148 0.000 1.383 200 S CA -0.666 57.476 58.200 -0.096 0.000 1.026 200 S CB 0.483 63.684 63.200 0.000 0.000 1.253 200 S HN 0.057 nan 8.310 nan 0.000 0.489 201 R N 2.016 122.311 120.500 -0.341 0.000 4.514 201 R HA 0.002 4.342 4.340 -0.000 0.000 0.145 201 R C 1.424 177.587 176.300 -0.230 0.000 0.716 201 R CA 0.528 56.339 56.100 -0.481 0.000 0.925 201 R CB -1.922 27.903 30.300 -0.792 0.000 1.049 201 R HN 0.742 nan 8.270 nan 0.000 0.388 202 G N 0.639 109.388 108.800 -0.085 0.000 2.356 202 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.296 202 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.296 202 G C -0.347 174.706 174.900 0.256 0.000 1.022 202 G CA 0.768 45.940 45.100 0.119 0.000 0.961 202 G HN 0.469 nan 8.290 nan 0.000 0.510 203 T N 0.306 114.943 114.554 0.139 0.000 3.237 203 T HA 0.407 4.757 4.350 -0.000 0.000 0.319 203 T C 1.371 176.129 174.700 0.097 0.000 1.037 203 T CA -0.634 61.548 62.100 0.136 0.000 1.048 203 T CB 1.333 70.272 68.868 0.119 0.000 1.081 203 T HN 0.047 nan 8.240 nan 0.000 0.455 204 M N 1.509 121.176 119.600 0.112 0.000 2.149 204 M HA -0.079 4.401 4.480 -0.000 0.000 0.261 204 M C 2.397 178.736 176.300 0.066 0.000 1.064 204 M CA 1.435 56.783 55.300 0.080 0.000 1.102 204 M CB -0.800 31.840 32.600 0.066 0.000 1.369 204 M HN 0.554 nan 8.290 nan 0.000 0.408 205 R N 1.170 121.708 120.500 0.063 0.000 2.103 205 R HA -0.138 4.201 4.340 -0.000 0.000 0.234 205 R C 1.930 178.249 176.300 0.031 0.000 1.132 205 R CA 2.268 58.395 56.100 0.045 0.000 0.925 205 R CB -0.867 29.459 30.300 0.044 0.000 0.842 205 R HN 0.406 nan 8.270 nan 0.000 0.430 206 V N -1.205 118.719 119.914 0.017 0.000 3.488 206 V HA 0.127 4.247 4.120 -0.000 0.000 0.273 206 V C 1.617 177.707 176.094 -0.008 0.000 1.209 206 V CA 1.418 63.708 62.300 -0.017 0.000 1.179 206 V CB -0.646 31.145 31.823 -0.052 0.000 0.842 206 V HN 0.336 nan 8.190 nan 0.000 0.515 207 A N 0.015 122.861 122.820 0.043 0.000 2.308 207 A HA 0.360 4.680 4.320 -0.000 0.000 0.217 207 A C 1.810 179.513 177.584 0.199 0.000 1.216 207 A CA 0.414 52.512 52.037 0.102 0.000 0.864 207 A CB -0.046 19.010 19.000 0.093 0.000 0.902 207 A HN 0.631 nan 8.150 nan 0.000 0.499 208 K N -1.563 118.919 120.400 0.137 0.000 2.590 208 K HA 0.160 4.480 4.320 -0.000 0.000 0.218 208 K C 1.353 177.998 176.600 0.075 0.000 1.536 208 K CA -0.497 55.930 56.287 0.235 0.000 1.013 208 K CB 0.244 32.840 32.500 0.161 0.000 1.265 208 K HN 0.045 nan 8.250 nan 0.000 0.603 209 R N 1.463 121.944 120.500 -0.032 0.000 2.112 209 R HA -0.145 4.195 4.340 -0.000 0.000 0.242 209 R C 2.087 178.261 176.300 -0.211 0.000 1.137 209 R CA 1.508 57.559 56.100 -0.081 0.000 0.944 209 R CB -1.056 29.201 30.300 -0.073 0.000 0.857 209 R HN 0.093 nan 8.270 nan 0.000 0.435 210 L N -0.140 120.809 121.223 -0.458 0.000 2.054 210 L HA -0.234 4.106 4.340 -0.000 0.000 0.220 210 L C 2.386 178.799 176.870 -0.762 0.000 1.081 210 L CA 1.983 56.364 54.840 -0.765 0.000 0.780 210 L CB -0.948 40.335 42.059 -1.292 0.000 0.893 210 L HN 0.067 nan 8.230 nan 0.000 0.438 211 F N -1.376 118.584 119.950 0.018 0.000 2.317 211 F HA 0.112 4.639 4.527 -0.000 0.000 0.293 211 F C 2.562 178.386 175.800 0.040 0.000 1.085 211 F CA 0.132 58.146 58.000 0.023 0.000 1.390 211 F CB -0.829 38.178 39.000 0.011 0.000 1.077 211 F HN -0.217 nan 8.300 nan 0.000 0.517 212 R N 0.722 121.305 120.500 0.138 0.000 2.140 212 R HA -0.246 4.094 4.340 -0.000 0.000 0.250 212 R C 2.373 178.726 176.300 0.088 0.000 1.150 212 R CA 2.152 58.315 56.100 0.103 0.000 0.966 212 R CB -0.497 29.844 30.300 0.068 0.000 0.869 212 R HN 0.363 nan 8.270 nan 0.000 0.445 213 R N 0.462 121.006 120.500 0.074 0.000 2.127 213 R HA -0.018 4.322 4.340 -0.000 0.000 0.217 213 R C 1.869 178.295 176.300 0.210 0.000 1.074 213 R CA 0.907 57.075 56.100 0.112 0.000 0.991 213 R CB -0.173 30.192 30.300 0.107 0.000 0.895 213 R HN 0.000 nan 8.270 nan 0.000 0.450 214 V N 1.897 121.919 119.914 0.180 0.000 2.439 214 V HA -0.294 3.826 4.120 -0.000 0.000 0.253 214 V C 2.324 178.555 176.094 0.228 0.000 1.074 214 V CA 2.113 64.535 62.300 0.204 0.000 1.076 214 V CB -0.655 31.260 31.823 0.153 0.000 0.664 214 V HN 0.321 nan 8.190 nan 0.000 0.461 215 R N 0.615 121.218 120.500 0.172 0.000 2.171 215 R HA -0.153 4.186 4.340 -0.000 0.000 0.232 215 R C 1.309 177.687 176.300 0.129 0.000 1.116 215 R CA 1.706 57.884 56.100 0.129 0.000 0.901 215 R CB -0.795 29.561 30.300 0.095 0.000 0.850 215 R HN 0.374 nan 8.270 nan 0.000 0.431 216 D N -0.096 120.363 120.400 0.098 0.000 2.688 216 D HA 0.133 4.772 4.640 -0.000 0.000 0.228 216 D C -1.197 175.111 176.300 0.012 0.000 1.116 216 D CA 0.262 54.286 54.000 0.041 0.000 1.023 216 D CB -0.398 40.393 40.800 -0.016 0.000 1.100 216 D HN -0.089 nan 8.370 nan 0.000 0.487 217 F N -0.087 119.874 119.950 0.018 0.000 2.569 217 F HA 0.479 5.006 4.527 -0.000 0.000 0.312 217 F C 0.926 176.736 175.800 0.016 0.000 1.109 217 F CA -1.062 56.948 58.000 0.016 0.000 0.919 217 F CB 1.440 40.451 39.000 0.018 0.000 1.211 217 F HN 0.116 nan 8.300 nan 0.000 0.446 218 A N 2.583 125.587 122.820 0.307 0.000 1.952 218 A HA -0.210 4.110 4.320 -0.000 0.000 0.206 218 A C 1.172 178.854 177.584 0.162 0.000 1.213 218 A CA 1.285 53.433 52.037 0.185 0.000 0.690 218 A CB -0.976 18.111 19.000 0.146 0.000 0.854 218 A HN 0.724 nan 8.150 nan 0.000 0.485 219 Q N -0.772 119.117 119.800 0.149 0.000 2.417 219 Q HA 0.243 4.583 4.340 -0.000 0.000 0.183 219 Q C 0.191 176.215 176.000 0.040 0.000 0.908 219 Q CA 0.704 56.552 55.803 0.075 0.000 0.994 219 Q CB -0.190 28.578 28.738 0.051 0.000 1.557 219 Q HN 0.370 nan 8.270 nan 0.000 0.382 220 V N -1.303 118.648 119.914 0.061 0.000 3.213 220 V HA 0.247 4.367 4.120 -0.000 0.000 0.260 220 V C 0.961 177.087 176.094 0.052 0.000 1.663 220 V CA 0.920 63.242 62.300 0.037 0.000 1.026 220 V CB 0.545 32.385 31.823 0.027 0.000 0.874 220 V HN 0.449 nan 8.190 nan 0.000 0.410 221 A N -0.152 122.708 122.820 0.067 0.000 2.081 221 A HA 0.281 4.601 4.320 -0.000 0.000 0.214 221 A C 2.039 179.645 177.584 0.037 0.000 1.158 221 A CA 1.404 53.474 52.037 0.054 0.000 0.724 221 A CB -0.463 18.574 19.000 0.060 0.000 0.826 221 A HN 0.613 nan 8.150 nan 0.000 0.463 222 G N -0.450 108.371 108.800 0.036 0.000 2.430 222 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.216 222 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.216 222 G C 0.945 175.857 174.900 0.019 0.000 1.146 222 G CA 0.744 45.860 45.100 0.026 0.000 0.793 222 G HN 0.517 nan 8.290 nan 0.000 0.537 223 E N 0.038 120.249 120.200 0.018 0.000 2.499 223 E HA 0.268 4.618 4.350 -0.000 0.000 0.207 223 E C 1.340 177.947 176.600 0.011 0.000 1.034 223 E CA -0.290 56.117 56.400 0.011 0.000 1.098 223 E CB 0.347 30.052 29.700 0.007 0.000 1.148 223 E HN 0.433 nan 8.360 nan 0.000 0.447 224 E N -0.115 120.095 120.200 0.016 0.000 2.446 224 E HA -0.289 4.061 4.350 -0.000 0.000 0.248 224 E C 0.310 176.914 176.600 0.006 0.000 1.081 224 E CA 1.682 58.091 56.400 0.016 0.000 1.143 224 E CB -0.193 29.515 29.700 0.013 0.000 1.012 224 E HN 0.108 nan 8.360 nan 0.000 0.487 225 V N 1.266 121.181 119.914 0.001 0.000 3.098 225 V HA -0.113 4.007 4.120 -0.000 0.000 0.298 225 V C 0.563 176.652 176.094 -0.008 0.000 1.200 225 V CA 1.527 63.823 62.300 -0.007 0.000 1.321 225 V CB -0.235 31.584 31.823 -0.006 0.000 0.947 225 V HN 0.279 nan 8.190 nan 0.000 0.513 226 I N 0.964 121.524 120.570 -0.017 0.000 2.590 226 I HA 0.619 4.789 4.170 -0.000 0.000 0.283 226 I C -0.257 175.846 176.117 -0.024 0.000 1.154 226 I CA -0.498 60.792 61.300 -0.017 0.000 1.067 226 I CB 1.822 39.807 38.000 -0.024 0.000 1.243 226 I HN 0.681 nan 8.210 nan 0.000 0.451 227 T N 0.830 115.376 114.554 -0.014 0.000 2.927 227 T HA 0.441 4.791 4.350 -0.000 0.000 0.286 227 T C 0.794 175.489 174.700 -0.007 0.000 1.040 227 T CA -0.846 61.246 62.100 -0.013 0.000 1.010 227 T CB 2.220 71.081 68.868 -0.011 0.000 1.177 227 T HN 0.706 nan 8.240 nan 0.000 0.546 228 R N 0.432 120.928 120.500 -0.006 0.000 2.417 228 R HA -0.123 4.217 4.340 -0.000 0.000 0.220 228 R C 1.865 178.166 176.300 0.001 0.000 1.128 228 R CA 1.665 57.764 56.100 -0.001 0.000 1.048 228 R CB -0.222 30.077 30.300 -0.002 0.000 0.835 228 R HN 0.888 nan 8.270 nan 0.000 0.483 229 E N -0.653 119.547 120.200 -0.001 0.000 2.065 229 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 229 E C 1.637 178.237 176.600 -0.000 0.000 0.960 229 E CA -0.120 56.279 56.400 -0.002 0.000 0.824 229 E CB -0.262 29.436 29.700 -0.003 0.000 0.793 229 E HN 0.187 nan 8.360 nan 0.000 0.459 230 R N 0.994 121.494 120.500 0.000 0.000 2.115 230 R HA 0.047 4.387 4.340 -0.000 0.000 0.230 230 R C 2.541 178.850 176.300 0.015 0.000 1.111 230 R CA 0.958 57.059 56.100 0.002 0.000 0.976 230 R CB -0.450 29.851 30.300 0.002 0.000 0.870 230 R HN 0.272 nan 8.270 nan 0.000 0.445 231 A N 1.711 124.542 122.820 0.020 0.000 1.884 231 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 231 A C 2.045 179.654 177.584 0.042 0.000 1.197 231 A CA 1.523 53.584 52.037 0.040 0.000 0.637 231 A CB -0.529 18.486 19.000 0.025 0.000 0.827 231 A HN 0.352 nan 8.150 nan 0.000 0.450 232 L N -1.517 119.719 121.223 0.022 0.000 2.592 232 L HA 0.147 4.487 4.340 -0.000 0.000 0.227 232 L C 1.937 178.808 176.870 0.003 0.000 1.127 232 L CA 0.743 55.592 54.840 0.015 0.000 0.884 232 L CB -0.081 41.984 42.059 0.010 0.000 1.065 232 L HN 0.658 nan 8.230 nan 0.000 0.457 233 E N 0.308 120.508 120.200 -0.000 0.000 2.033 233 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 233 E C 1.701 178.286 176.600 -0.025 0.000 0.960 233 E CA 0.719 57.112 56.400 -0.012 0.000 0.842 233 E CB -0.112 29.581 29.700 -0.011 0.000 0.816 233 E HN 0.380 nan 8.360 nan 0.000 0.468 234 A N 0.708 123.509 122.820 -0.032 0.000 2.215 234 A HA 0.004 4.323 4.320 -0.000 0.000 0.208 234 A C 1.443 178.986 177.584 -0.068 0.000 1.296 234 A CA 0.425 52.421 52.037 -0.068 0.000 0.918 234 A CB -0.378 18.575 19.000 -0.079 0.000 0.806 234 A HN 0.360 nan 8.150 nan 0.000 0.490 235 L N -2.595 118.607 121.223 -0.035 0.000 2.600 235 L HA 0.494 4.834 4.340 -0.000 0.000 0.213 235 L C 2.129 178.983 176.870 -0.027 0.000 1.045 235 L CA 1.638 56.461 54.840 -0.028 0.000 0.863 235 L CB -0.301 41.764 42.059 0.010 0.000 1.189 235 L HN 0.137 nan 8.230 nan 0.000 0.484 236 A N -0.419 122.390 122.820 -0.018 0.000 2.195 236 A HA 0.583 4.903 4.320 -0.000 0.000 0.210 236 A C 1.782 179.353 177.584 -0.021 0.000 1.165 236 A CA 0.776 52.806 52.037 -0.013 0.000 0.806 236 A CB -0.519 18.476 19.000 -0.008 0.000 0.847 236 A HN 0.483 nan 8.150 nan 0.000 0.482 237 A N -0.350 122.449 122.820 -0.035 0.000 3.519 237 A HA 0.440 4.760 4.320 -0.000 0.000 0.188 237 A C 1.553 179.103 177.584 -0.056 0.000 1.894 237 A CA 0.722 52.734 52.037 -0.043 0.000 0.929 237 A CB -0.705 18.263 19.000 -0.052 0.000 1.222 237 A HN 0.384 nan 8.150 nan 0.000 0.426 238 L N -0.156 121.007 121.223 -0.099 0.000 2.558 238 L HA 0.150 4.490 4.340 -0.000 0.000 0.225 238 L C 2.077 178.852 176.870 -0.158 0.000 1.128 238 L CA 0.590 55.355 54.840 -0.125 0.000 0.868 238 L CB -0.133 41.810 42.059 -0.194 0.000 1.006 238 L HN 0.628 nan 8.230 nan 0.000 0.454 239 G N -0.367 108.341 108.800 -0.154 0.000 2.708 239 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.210 239 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.210 239 G C 0.985 175.839 174.900 -0.076 0.000 1.141 239 G CA -0.327 44.690 45.100 -0.138 0.000 0.788 239 G HN 0.372 nan 8.290 nan 0.000 0.531 240 L N 0.469 121.659 121.223 -0.055 0.000 3.965 240 L HA -0.220 4.120 4.340 -0.000 0.000 0.476 240 L C -0.208 176.659 176.870 -0.005 0.000 1.201 240 L CA 1.009 55.838 54.840 -0.019 0.000 0.710 240 L CB -1.788 40.272 42.059 0.002 0.000 1.509 240 L HN 0.786 nan 8.230 nan 0.000 0.815 241 D N -3.418 116.980 120.400 -0.003 0.000 2.842 241 D HA 0.368 5.008 4.640 -0.000 0.000 0.248 241 D C 0.036 176.352 176.300 0.026 0.000 1.140 241 D CA -0.405 53.607 54.000 0.019 0.000 0.728 241 D CB 0.686 41.497 40.800 0.019 0.000 1.595 241 D HN 0.155 nan 8.370 nan 0.000 0.450 242 E N 1.291 121.524 120.200 0.055 0.000 3.400 242 E HA 0.256 4.606 4.350 -0.000 0.000 0.525 242 E C 0.229 176.873 176.600 0.073 0.000 0.243 242 E CA -0.724 55.708 56.400 0.054 0.000 3.036 242 E CB -0.145 29.592 29.700 0.061 0.000 2.308 242 E HN 0.365 nan 8.360 nan 0.000 0.376 243 L N 1.280 122.568 121.223 0.109 0.000 2.536 243 L HA 0.225 4.565 4.340 -0.000 0.000 0.282 243 L C 0.928 177.906 176.870 0.181 0.000 1.174 243 L CA 1.347 56.265 54.840 0.130 0.000 0.989 243 L CB -0.615 41.536 42.059 0.155 0.000 1.311 243 L HN 0.729 nan 8.230 nan 0.000 0.455 244 G N 3.570 112.436 108.800 0.109 0.000 4.862 244 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.344 244 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.344 244 G C 0.453 175.442 174.900 0.148 0.000 1.365 244 G CA 0.187 45.343 45.100 0.094 0.000 1.066 244 G HN 0.576 nan 8.290 nan 0.000 0.808 245 L N 2.329 123.706 121.223 0.257 0.000 2.987 245 L HA 0.067 4.407 4.340 -0.000 0.000 0.308 245 L C 0.872 177.799 176.870 0.096 0.000 1.140 245 L CA 1.815 56.747 54.840 0.153 0.000 0.889 245 L CB -0.740 41.357 42.059 0.063 0.000 1.285 245 L HN 0.907 nan 8.230 nan 0.000 0.500 246 E N 3.378 123.619 120.200 0.069 0.000 2.343 246 E HA 0.354 4.704 4.350 -0.000 0.000 0.270 246 E C 0.409 177.020 176.600 0.019 0.000 0.895 246 E CA -0.991 55.434 56.400 0.041 0.000 0.767 246 E CB 2.153 31.873 29.700 0.032 0.000 1.248 246 E HN 0.413 nan 8.360 nan 0.000 0.440 247 K N 0.987 121.396 120.400 0.014 0.000 2.182 247 K HA -0.442 3.878 4.320 -0.000 0.000 0.198 247 K C 1.897 178.483 176.600 -0.024 0.000 0.729 247 K CA 2.920 59.208 56.287 0.002 0.000 1.092 247 K CB -0.433 32.071 32.500 0.007 0.000 0.917 247 K HN 0.597 nan 8.250 nan 0.000 0.665 248 R N 1.185 121.659 120.500 -0.044 0.000 2.154 248 R HA -0.136 4.204 4.340 -0.000 0.000 0.248 248 R C 1.855 178.063 176.300 -0.152 0.000 1.155 248 R CA 2.427 58.458 56.100 -0.116 0.000 0.979 248 R CB -0.497 29.698 30.300 -0.175 0.000 0.869 248 R HN 0.511 nan 8.270 nan 0.000 0.452 249 D N -0.683 119.659 120.400 -0.098 0.000 2.084 249 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 249 D C 1.833 178.095 176.300 -0.064 0.000 0.985 249 D CA 0.857 54.812 54.000 -0.075 0.000 0.826 249 D CB -0.165 40.632 40.800 -0.006 0.000 0.978 249 D HN 0.211 nan 8.370 nan 0.000 0.456 250 R N 1.062 121.538 120.500 -0.040 0.000 2.080 250 R HA -0.152 4.188 4.340 -0.000 0.000 0.236 250 R C 2.108 178.390 176.300 -0.029 0.000 1.137 250 R CA 1.286 57.369 56.100 -0.028 0.000 0.943 250 R CB -0.085 30.216 30.300 0.003 0.000 0.846 250 R HN 0.324 nan 8.270 nan 0.000 0.431 251 E N 0.371 120.551 120.200 -0.033 0.000 2.033 251 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 251 E C 2.198 178.783 176.600 -0.026 0.000 1.011 251 E CA 1.748 58.131 56.400 -0.028 0.000 0.815 251 E CB -0.411 29.267 29.700 -0.037 0.000 0.755 251 E HN 0.364 nan 8.360 nan 0.000 0.451 252 I N 1.174 121.711 120.570 -0.054 0.000 2.064 252 I HA -0.389 3.781 4.170 -0.000 0.000 0.234 252 I C 2.682 178.794 176.117 -0.008 0.000 1.019 252 I CA 1.518 62.794 61.300 -0.040 0.000 1.301 252 I CB -0.707 37.249 38.000 -0.074 0.000 1.017 252 I HN 0.097 nan 8.210 nan 0.000 0.392 253 L N 0.283 121.488 121.223 -0.030 0.000 2.010 253 L HA -0.307 4.032 4.340 -0.000 0.000 0.219 253 L C 2.556 179.431 176.870 0.008 0.000 1.077 253 L CA 1.912 56.738 54.840 -0.024 0.000 0.773 253 L CB -0.817 41.205 42.059 -0.061 0.000 0.892 253 L HN 0.273 nan 8.230 nan 0.000 0.436 254 E N -0.420 119.781 120.200 0.003 0.000 2.108 254 E HA -0.256 4.094 4.350 -0.000 0.000 0.203 254 E C 2.115 178.735 176.600 0.034 0.000 1.022 254 E CA 2.131 58.539 56.400 0.013 0.000 0.823 254 E CB -0.084 29.619 29.700 0.004 0.000 0.744 254 E HN 0.339 nan 8.360 nan 0.000 0.456 255 V N 1.229 121.176 119.914 0.055 0.000 2.453 255 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 255 V C 2.259 178.508 176.094 0.258 0.000 1.048 255 V CA 1.027 63.392 62.300 0.108 0.000 1.049 255 V CB -0.472 31.437 31.823 0.144 0.000 0.672 255 V HN 0.368 nan 8.190 nan 0.000 0.457 256 L N -0.213 121.128 121.223 0.196 0.000 1.994 256 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 256 L C 2.368 179.354 176.870 0.193 0.000 1.071 256 L CA 2.434 57.390 54.840 0.194 0.000 0.745 256 L CB -0.265 41.817 42.059 0.039 0.000 0.892 256 L HN 0.364 nan 8.230 nan 0.000 0.431 257 I N -0.532 120.099 120.570 0.101 0.000 2.296 257 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 257 I C 2.347 178.500 176.117 0.061 0.000 1.087 257 I CA 1.185 62.526 61.300 0.068 0.000 1.393 257 I CB -0.064 37.954 38.000 0.030 0.000 1.093 257 I HN 0.132 nan 8.210 nan 0.000 0.421 258 L N 0.182 121.429 121.223 0.038 0.000 1.988 258 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 258 L C 2.795 179.644 176.870 -0.035 0.000 1.071 258 L CA 1.895 56.736 54.840 0.002 0.000 0.744 258 L CB -0.820 41.232 42.059 -0.012 0.000 0.893 258 L HN 0.246 nan 8.230 nan 0.000 0.433 259 R N -0.108 120.341 120.500 -0.085 0.000 2.073 259 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 259 R C 2.200 178.296 176.300 -0.340 0.000 1.134 259 R CA 1.884 57.808 56.100 -0.294 0.000 0.952 259 R CB -0.225 29.728 30.300 -0.578 0.000 0.850 259 R HN 0.176 nan 8.270 nan 0.000 0.433 260 F N -0.632 119.311 119.950 -0.011 0.000 2.437 260 F HA 0.376 4.902 4.527 -0.000 0.000 0.288 260 F C 1.381 177.174 175.800 -0.010 0.000 1.085 260 F CA 0.696 58.690 58.000 -0.010 0.000 1.430 260 F CB 0.375 39.368 39.000 -0.011 0.000 1.120 260 F HN 0.416 nan 8.300 nan 0.000 0.556 261 G N -0.330 108.578 108.800 0.181 0.000 2.362 261 G HA2 0.046 4.006 3.960 -0.000 0.000 0.517 261 G HA3 0.046 4.006 3.960 -0.000 0.000 0.517 261 G C 0.583 175.529 174.900 0.077 0.000 1.256 261 G CA -0.569 44.587 45.100 0.093 0.000 1.027 261 G HN 0.401 nan 8.290 nan 0.000 0.491 262 G N 0.249 109.074 108.800 0.042 0.000 2.920 262 G HA2 0.535 4.495 3.960 -0.000 0.000 0.208 262 G HA3 0.535 4.495 3.960 -0.000 0.000 0.208 262 G C 1.105 176.014 174.900 0.015 0.000 1.159 262 G CA 1.381 46.493 45.100 0.021 0.000 0.784 262 G HN 1.597 nan 8.290 nan 0.000 0.535 263 G N 0.733 109.553 108.800 0.033 0.000 2.636 263 G HA2 0.438 4.398 3.960 -0.000 0.000 0.246 263 G HA3 0.438 4.398 3.960 -0.000 0.000 0.246 263 G C -2.253 172.643 174.900 -0.008 0.000 1.216 263 G CA -0.752 44.362 45.100 0.022 0.000 0.854 263 G HN 0.103 nan 8.290 nan 0.000 0.572 264 P HA 0.217 nan 4.420 nan 0.000 0.279 264 P C 0.269 177.504 177.300 -0.108 0.000 1.239 264 P CA -0.371 62.690 63.100 -0.065 0.000 0.789 264 P CB 1.945 33.618 31.700 -0.045 0.000 0.933 265 V N 1.249 121.051 119.914 -0.188 0.000 3.264 265 V HA 0.551 4.671 4.120 -0.000 0.000 0.217 265 V C 0.926 176.903 176.094 -0.195 0.000 1.236 265 V CA 0.675 62.802 62.300 -0.289 0.000 1.287 265 V CB -1.021 30.423 31.823 -0.632 0.000 1.241 265 V HN 0.925 nan 8.190 nan 0.000 0.518 266 G N 0.010 108.700 108.800 -0.183 0.000 3.363 266 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.685 266 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.685 266 G C -0.041 174.790 174.900 -0.115 0.000 1.199 266 G CA -0.129 44.901 45.100 -0.116 0.000 0.946 266 G HN 0.251 nan 8.290 nan 0.000 0.558 267 L N 1.220 122.394 121.223 -0.082 0.000 2.149 267 L HA -0.315 4.025 4.340 -0.000 0.000 0.223 267 L C 3.353 180.192 176.870 -0.051 0.000 1.089 267 L CA 3.008 57.813 54.840 -0.058 0.000 0.800 267 L CB -0.648 41.392 42.059 -0.032 0.000 0.897 267 L HN 1.173 nan 8.230 nan 0.000 0.443 268 A N -0.455 122.338 122.820 -0.045 0.000 2.007 268 A HA -0.349 3.971 4.320 -0.000 0.000 0.214 268 A C 2.169 179.739 177.584 -0.023 0.000 1.302 268 A CA 3.101 55.121 52.037 -0.028 0.000 0.770 268 A CB -1.403 17.581 19.000 -0.026 0.000 0.831 268 A HN 0.442 nan 8.150 nan 0.000 0.491 269 T N 0.080 114.613 114.554 -0.035 0.000 2.545 269 T HA -0.181 4.169 4.350 -0.000 0.000 0.261 269 T C 1.877 176.574 174.700 -0.005 0.000 1.097 269 T CA 1.812 63.914 62.100 0.003 0.000 1.189 269 T CB -0.805 68.076 68.868 0.022 0.000 0.863 269 T HN 0.588 nan 8.240 nan 0.000 0.405 270 L N 2.135 123.262 121.223 -0.161 0.000 2.077 270 L HA -0.288 4.052 4.340 -0.000 0.000 0.231 270 L C 2.525 179.393 176.870 -0.003 0.000 1.100 270 L CA 2.551 57.300 54.840 -0.151 0.000 0.819 270 L CB -1.517 40.350 42.059 -0.319 0.000 0.913 270 L HN 0.340 nan 8.230 nan 0.000 0.446 271 A N -2.314 120.496 122.820 -0.016 0.000 1.986 271 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 271 A C 2.235 179.841 177.584 0.037 0.000 1.171 271 A CA 2.546 54.592 52.037 0.016 0.000 0.640 271 A CB -1.137 17.870 19.000 0.011 0.000 0.811 271 A HN 0.651 nan 8.150 nan 0.000 0.451 272 T N -0.496 114.085 114.554 0.045 0.000 2.894 272 T HA 0.193 4.543 4.350 -0.000 0.000 0.258 272 T C 2.170 176.917 174.700 0.078 0.000 1.043 272 T CA 1.033 63.166 62.100 0.055 0.000 1.141 272 T CB -0.281 68.618 68.868 0.052 0.000 0.873 272 T HN 0.564 nan 8.240 nan 0.000 0.449 273 A N 0.657 123.555 122.820 0.130 0.000 2.121 273 A HA 0.191 4.511 4.320 -0.000 0.000 0.218 273 A C 1.971 179.631 177.584 0.126 0.000 1.154 273 A CA 0.827 52.964 52.037 0.166 0.000 0.679 273 A CB -0.563 18.666 19.000 0.381 0.000 0.795 273 A HN 0.475 nan 8.150 nan 0.000 0.458 274 L N -1.376 119.908 121.223 0.101 0.000 2.607 274 L HA 0.128 4.467 4.340 -0.000 0.000 0.228 274 L C 0.719 177.614 176.870 0.041 0.000 1.123 274 L CA 0.153 55.031 54.840 0.063 0.000 0.890 274 L CB 0.193 42.280 42.059 0.046 0.000 1.103 274 L HN 0.299 nan 8.230 nan 0.000 0.468 275 S N 0.891 116.619 115.700 0.046 0.000 3.628 275 S HA -0.207 4.263 4.470 -0.000 0.000 0.373 275 S C 0.057 174.678 174.600 0.036 0.000 0.968 275 S CA 0.854 59.075 58.200 0.036 0.000 1.215 275 S CB -0.751 62.466 63.200 0.027 0.000 0.912 275 S HN 0.628 nan 8.310 nan 0.000 0.495 276 E N 0.267 120.492 120.200 0.041 0.000 2.416 276 E HA 0.416 4.766 4.350 -0.000 0.000 0.273 276 E C -1.067 175.561 176.600 0.046 0.000 0.935 276 E CA -0.840 55.590 56.400 0.050 0.000 0.784 276 E CB 0.970 30.707 29.700 0.062 0.000 1.301 276 E HN 0.136 nan 8.360 nan 0.000 0.454 277 D N 3.973 124.403 120.400 0.050 0.000 2.367 277 D HA 0.039 4.679 4.640 -0.000 0.000 0.255 277 D C -1.516 174.806 176.300 0.037 0.000 1.300 277 D CA -1.182 52.840 54.000 0.038 0.000 0.959 277 D CB 1.016 41.837 40.800 0.035 0.000 1.064 277 D HN 0.296 nan 8.370 nan 0.000 0.509 278 P HA -0.261 nan 4.420 nan 0.000 0.222 278 P C 1.375 178.687 177.300 0.019 0.000 1.157 278 P CA 1.495 64.607 63.100 0.020 0.000 0.905 278 P CB 0.277 31.984 31.700 0.010 0.000 0.792 279 G N -0.762 108.049 108.800 0.017 0.000 2.421 279 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 279 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 279 G C 1.578 176.487 174.900 0.014 0.000 1.171 279 G CA 1.711 46.819 45.100 0.014 0.000 0.775 279 G HN 0.255 nan 8.290 nan 0.000 0.543 280 T N 1.079 115.645 114.554 0.020 0.000 2.849 280 T HA -0.086 4.264 4.350 -0.000 0.000 0.270 280 T C 2.059 176.779 174.700 0.033 0.000 1.066 280 T CA 0.970 63.077 62.100 0.012 0.000 1.130 280 T CB -0.102 68.784 68.868 0.030 0.000 0.864 280 T HN 0.107 nan 8.240 nan 0.000 0.481 281 L N 2.031 123.296 121.223 0.070 0.000 1.932 281 L HA -0.019 4.321 4.340 -0.000 0.000 0.213 281 L C 2.548 179.460 176.870 0.071 0.000 1.108 281 L CA 2.166 57.075 54.840 0.114 0.000 0.778 281 L CB -0.991 41.111 42.059 0.073 0.000 0.891 281 L HN 0.319 nan 8.230 nan 0.000 0.436 282 E N -0.736 119.486 120.200 0.037 0.000 2.352 282 E HA -0.267 4.083 4.350 -0.000 0.000 0.203 282 E C 1.619 178.227 176.600 0.013 0.000 1.024 282 E CA 2.167 58.579 56.400 0.020 0.000 0.842 282 E CB -0.397 29.305 29.700 0.004 0.000 0.753 282 E HN 0.716 nan 8.360 nan 0.000 0.508 283 E N -0.365 119.837 120.200 0.003 0.000 2.201 283 E HA 0.065 4.415 4.350 -0.000 0.000 0.193 283 E C 0.898 177.471 176.600 -0.045 0.000 0.957 283 E CA 0.871 57.263 56.400 -0.013 0.000 0.858 283 E CB 0.709 30.402 29.700 -0.012 0.000 0.816 283 E HN 0.196 nan 8.360 nan 0.000 0.475 284 V N 0.805 120.650 119.914 -0.115 0.000 3.176 284 V HA 0.143 4.263 4.120 -0.000 0.000 0.332 284 V C 0.429 176.254 176.094 -0.448 0.000 1.414 284 V CA 0.068 62.215 62.300 -0.256 0.000 1.133 284 V CB -0.005 31.618 31.823 -0.333 0.000 1.088 284 V HN 0.241 nan 8.190 nan 0.000 0.473 285 H N -0.535 118.555 119.070 0.034 0.000 1.762 285 H HA 0.190 4.746 4.556 -0.000 0.000 0.147 285 H C 1.674 177.020 175.328 0.030 0.000 1.063 285 H CA 0.529 56.598 56.048 0.035 0.000 1.081 285 H CB 0.252 30.027 29.762 0.022 0.000 0.814 285 H HN 0.256 nan 8.280 nan 0.000 0.296 286 E N 1.320 121.608 120.200 0.146 0.000 2.236 286 E HA -0.172 4.178 4.350 -0.000 0.000 0.205 286 E C -1.047 175.581 176.600 0.046 0.000 1.028 286 E CA 1.473 57.911 56.400 0.062 0.000 0.827 286 E CB -0.905 28.814 29.700 0.032 0.000 0.735 286 E HN 0.355 nan 8.360 nan 0.000 0.470 287 P HA -0.236 nan 4.420 nan 0.000 0.207 287 P C 1.163 178.520 177.300 0.096 0.000 0.926 287 P CA 1.230 64.377 63.100 0.079 0.000 0.982 287 P CB -0.340 31.416 31.700 0.093 0.000 0.686 288 Y N 0.414 120.705 120.300 -0.015 0.000 2.096 288 Y HA -0.289 4.261 4.550 -0.000 0.000 0.276 288 Y C 2.100 177.968 175.900 -0.053 0.000 1.209 288 Y CA 1.420 59.485 58.100 -0.057 0.000 1.137 288 Y CB -1.430 37.002 38.460 -0.047 0.000 0.956 288 Y HN -0.165 nan 8.280 nan 0.000 0.506 289 L N -0.369 120.773 121.223 -0.134 0.000 1.978 289 L HA -0.384 3.956 4.340 -0.000 0.000 0.235 289 L C 2.548 179.259 176.870 -0.265 0.000 1.094 289 L CA 2.424 57.111 54.840 -0.254 0.000 0.814 289 L CB -1.274 40.722 42.059 -0.105 0.000 0.911 289 L HN 0.269 nan 8.230 nan 0.000 0.442 290 I N 0.026 120.514 120.570 -0.136 0.000 2.103 290 I HA -0.338 3.832 4.170 -0.000 0.000 0.241 290 I C 1.988 178.026 176.117 -0.132 0.000 1.036 290 I CA 1.760 62.994 61.300 -0.109 0.000 1.300 290 I CB -0.575 37.393 38.000 -0.053 0.000 1.010 290 I HN 0.456 nan 8.210 nan 0.000 0.406 291 R N 1.876 122.307 120.500 -0.116 0.000 4.806 291 R HA 0.041 4.381 4.340 -0.000 0.000 0.194 291 R C -0.060 176.121 176.300 -0.199 0.000 2.211 291 R CA 0.379 56.418 56.100 -0.103 0.000 1.801 291 R CB -0.191 30.079 30.300 -0.051 0.000 1.251 291 R HN 0.334 nan 8.270 nan 0.000 0.747 292 Q N 0.598 120.232 119.800 -0.275 0.000 4.263 292 Q HA 0.081 4.420 4.340 -0.000 0.000 0.137 292 Q C -0.482 175.369 176.000 -0.249 0.000 0.848 292 Q CA 0.295 55.897 55.803 -0.334 0.000 0.805 292 Q CB 0.796 29.044 28.738 -0.816 0.000 1.527 292 Q HN 0.681 nan 8.270 nan 0.000 0.464 293 G N 2.535 111.249 108.800 -0.144 0.000 2.040 293 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.246 293 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.246 293 G C 0.398 175.224 174.900 -0.124 0.000 0.758 293 G CA 1.561 46.599 45.100 -0.103 0.000 1.069 293 G HN 0.505 nan 8.290 nan 0.000 0.367 294 L N -0.438 120.695 121.223 -0.150 0.000 2.923 294 L HA 0.397 4.736 4.340 -0.000 0.000 0.161 294 L C 0.475 177.273 176.870 -0.121 0.000 1.202 294 L CA -0.581 54.164 54.840 -0.158 0.000 0.920 294 L CB -0.237 41.680 42.059 -0.236 0.000 1.773 294 L HN 0.314 nan 8.230 nan 0.000 0.532 295 L N 1.591 122.740 121.223 -0.124 0.000 2.307 295 L HA 0.433 4.773 4.340 -0.000 0.000 0.282 295 L C -0.682 176.145 176.870 -0.071 0.000 1.051 295 L CA 0.114 54.901 54.840 -0.089 0.000 0.804 295 L CB 0.884 42.894 42.059 -0.081 0.000 1.197 295 L HN 0.097 nan 8.230 nan 0.000 0.431 296 K N 4.947 125.312 120.400 -0.058 0.000 2.507 296 K HA 0.434 4.754 4.320 -0.000 0.000 0.252 296 K C -0.858 175.716 176.600 -0.044 0.000 0.943 296 K CA -0.655 55.603 56.287 -0.048 0.000 0.808 296 K CB 1.803 34.278 32.500 -0.042 0.000 1.142 296 K HN 0.538 nan 8.250 nan 0.000 0.426 297 R N 1.701 122.178 120.500 -0.038 0.000 2.216 297 R HA 0.204 4.544 4.340 -0.000 0.000 0.332 297 R C -0.395 175.886 176.300 -0.032 0.000 1.056 297 R CA 0.057 56.136 56.100 -0.036 0.000 0.901 297 R CB 1.114 31.397 30.300 -0.029 0.000 1.039 297 R HN 0.380 nan 8.270 nan 0.000 0.456 298 T N 4.112 118.645 114.554 -0.035 0.000 2.863 298 T HA 0.225 4.575 4.350 -0.000 0.000 0.285 298 T C -1.883 172.800 174.700 -0.029 0.000 1.009 298 T CA -1.769 60.313 62.100 -0.030 0.000 0.989 298 T CB 2.052 70.901 68.868 -0.030 0.000 1.004 298 T HN 0.271 nan 8.240 nan 0.000 0.455 299 P HA -0.041 nan 4.420 nan 0.000 0.227 299 P C 1.301 178.587 177.300 -0.023 0.000 1.145 299 P CA 0.680 63.768 63.100 -0.021 0.000 0.769 299 P CB 0.289 31.979 31.700 -0.016 0.000 0.769 300 R N -1.546 118.938 120.500 -0.026 0.000 2.206 300 R HA 0.387 4.727 4.340 -0.000 0.000 0.198 300 R C 1.337 177.613 176.300 -0.040 0.000 0.986 300 R CA 0.838 56.922 56.100 -0.027 0.000 1.029 300 R CB -0.239 30.048 30.300 -0.023 0.000 0.966 300 R HN 0.218 nan 8.270 nan 0.000 0.487 301 G N 0.532 109.303 108.800 -0.048 0.000 2.369 301 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.295 301 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.295 301 G C -1.189 173.667 174.900 -0.074 0.000 1.298 301 G CA -1.030 44.028 45.100 -0.070 0.000 0.940 301 G HN -0.103 nan 8.290 nan 0.000 0.536 302 R N -0.953 119.488 120.500 -0.098 0.000 2.801 302 R HA 0.621 4.961 4.340 -0.000 0.000 0.273 302 R C 0.457 176.706 176.300 -0.086 0.000 1.080 302 R CA 0.442 56.488 56.100 -0.090 0.000 1.197 302 R CB 0.718 30.954 30.300 -0.107 0.000 1.109 302 R HN 1.681 nan 8.270 nan 0.000 0.535 303 V N -3.800 116.074 119.914 -0.067 0.000 3.167 303 V HA 0.701 4.821 4.120 -0.000 0.000 0.293 303 V C -1.075 174.993 176.094 -0.044 0.000 1.379 303 V CA -1.305 60.965 62.300 -0.050 0.000 1.019 303 V CB 1.965 33.766 31.823 -0.037 0.000 1.115 303 V HN 0.847 nan 8.190 nan 0.000 0.442 304 A N 1.472 124.273 122.820 -0.031 0.000 2.260 304 A HA 0.737 5.057 4.320 -0.000 0.000 0.308 304 A C 0.294 177.859 177.584 -0.032 0.000 1.254 304 A CA 0.104 52.121 52.037 -0.034 0.000 0.874 304 A CB 0.746 19.733 19.000 -0.021 0.000 1.153 304 A HN 1.483 nan 8.150 nan 0.000 0.527 305 T N 0.969 115.497 114.554 -0.043 0.000 2.919 305 T HA 0.069 4.419 4.350 -0.000 0.000 0.302 305 T C 1.326 176.010 174.700 -0.027 0.000 1.031 305 T CA 0.424 62.502 62.100 -0.036 0.000 1.127 305 T CB 0.360 69.200 68.868 -0.046 0.000 0.952 305 T HN 0.825 nan 8.240 nan 0.000 0.540 306 E N 3.134 123.325 120.200 -0.015 0.000 2.086 306 E HA -0.194 4.156 4.350 -0.000 0.000 0.205 306 E C 1.791 178.393 176.600 0.002 0.000 1.027 306 E CA 1.648 58.045 56.400 -0.005 0.000 0.830 306 E CB -0.235 29.464 29.700 -0.001 0.000 0.751 306 E HN 0.788 nan 8.360 nan 0.000 0.456 307 L N 0.018 121.241 121.223 -0.000 0.000 2.661 307 L HA -0.200 4.139 4.340 -0.000 0.000 0.236 307 L C 2.160 179.047 176.870 0.028 0.000 1.176 307 L CA 0.561 55.412 54.840 0.019 0.000 0.836 307 L CB -0.513 41.550 42.059 0.006 0.000 0.960 307 L HN 0.275 nan 8.230 nan 0.000 0.455 308 A N 0.556 123.368 122.820 -0.014 0.000 1.909 308 A HA -0.035 4.285 4.320 -0.000 0.000 0.210 308 A C 2.390 179.972 177.584 -0.004 0.000 1.273 308 A CA 0.252 52.249 52.037 -0.067 0.000 0.654 308 A CB -0.174 18.771 19.000 -0.093 0.000 0.945 308 A HN 0.328 nan 8.150 nan 0.000 0.471 309 R N -0.351 120.154 120.500 0.009 0.000 2.127 309 R HA -0.132 4.208 4.340 -0.000 0.000 0.228 309 R C 1.788 178.121 176.300 0.055 0.000 1.125 309 R CA 1.411 57.527 56.100 0.026 0.000 0.904 309 R CB -0.912 29.398 30.300 0.017 0.000 0.831 309 R HN 0.226 nan 8.270 nan 0.000 0.431 310 R N 0.334 120.865 120.500 0.050 0.000 2.154 310 R HA -0.166 4.174 4.340 -0.000 0.000 0.248 310 R C 2.321 178.670 176.300 0.081 0.000 1.155 310 R CA 1.665 57.794 56.100 0.049 0.000 0.979 310 R CB -1.187 29.132 30.300 0.033 0.000 0.869 310 R HN 0.589 nan 8.270 nan 0.000 0.452 311 H N 0.460 119.522 119.070 -0.012 0.000 2.387 311 H HA 0.006 4.562 4.556 -0.000 0.000 0.299 311 H C 0.668 175.991 175.328 -0.009 0.000 1.090 311 H CA 1.402 57.442 56.048 -0.012 0.000 1.332 311 H CB 0.117 29.867 29.762 -0.019 0.000 1.386 311 H HN 0.101 nan 8.280 nan 0.000 0.516 312 L N 0.000 121.394 121.223 0.285 0.000 2.949 312 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 312 L CA 0.000 54.952 54.840 0.186 0.000 0.813 312 L CB 0.000 42.136 42.059 0.128 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502