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 1rrm_1_B DATA FIRST_RESID 3 DATA SEQUENCE ANRXILNETA WFGRGAVGAL TDEVKRRGYQ KALIVTDKTL VQCGVVAKVT DATA SEQUENCE DKXDAAGLAW AIYDGVVPNP TITVVKEGLG VFQNSGADYL IAIGGGSPQD DATA SEQUENCE TCKAIGIISN NPEFADVRSL EGLSPTNKPS VPILAIPTTA GTAAEVTINY DATA SEQUENCE VITDEEKRRK FVCVDPHDIP QVAFIDADXX DGXPPALKAA TGVDALTHAI DATA SEQUENCE EGYITRGAWA LTDALHIKAI EIIAGALRGS VAGDKDAGEE XALGQYVAGX DATA SEQUENCE GFSNVGLGLV HGXAHPLGAF YNTPHGVANA ILLPHVXRYN ADFTGEKYRD DATA SEQUENCE IARVXGVKVE GXSLEEARNA AVEAVFALNR DVGIPPHLRD VGVRKEDIPA DATA SEQUENCE LAQAALDDVC TGGNPREATL EDIVELYHTA WEG 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.406 177.584 -0.297 0.000 1.274 3 A CA 0.000 51.906 52.037 -0.218 0.000 0.836 3 A CB 0.000 18.906 19.000 -0.157 0.000 0.831 4 N N 0.549 118.962 118.700 -0.477 0.000 2.372 4 N HA 0.611 5.351 4.740 0.000 0.000 0.291 4 N C -0.018 175.297 175.510 -0.325 0.000 1.024 4 N CA -0.725 51.976 53.050 -0.582 0.000 0.873 4 N CB 1.780 39.393 38.487 -1.458 0.000 1.206 4 N HN 0.693 nan 8.380 nan 0.000 0.486 8 L N 3.933 125.141 121.223 -0.025 0.000 2.322 8 L HA 0.576 4.916 4.340 0.000 0.000 0.252 8 L C 0.042 176.915 176.870 0.005 0.000 1.055 8 L CA -1.007 53.820 54.840 -0.022 0.000 0.849 8 L CB 1.992 44.052 42.059 0.001 0.000 1.446 8 L HN 0.426 nan 8.230 nan 0.000 0.416 9 N N 1.207 119.930 118.700 0.038 0.000 2.497 9 N HA 0.000 4.741 4.740 0.000 0.000 0.268 9 N C 0.524 176.051 175.510 0.028 0.000 1.171 9 N CA 0.126 53.201 53.050 0.042 0.000 0.948 9 N CB 1.724 40.256 38.487 0.075 0.000 1.069 9 N HN 0.669 nan 8.380 nan 0.000 0.460 10 E N 1.090 121.298 120.200 0.012 0.000 2.150 10 E HA -0.075 4.275 4.350 0.000 0.000 0.193 10 E C -0.438 176.149 176.600 -0.022 0.000 0.985 10 E CA 0.868 57.269 56.400 0.003 0.000 0.814 10 E CB 0.401 30.107 29.700 0.009 0.000 0.752 10 E HN 0.459 nan 8.360 nan 0.000 0.466 11 T N 0.009 114.538 114.554 -0.041 0.000 2.916 11 T HA 0.693 5.043 4.350 0.000 0.000 0.298 11 T C -1.334 173.260 174.700 -0.176 0.000 1.031 11 T CA -0.374 61.663 62.100 -0.106 0.000 0.993 11 T CB 1.795 70.619 68.868 -0.072 0.000 1.045 11 T HN 0.186 nan 8.240 nan 0.000 0.454 12 A N 2.144 124.797 122.820 -0.279 0.000 2.547 12 A HA 0.751 5.071 4.320 0.000 0.000 0.297 12 A C -2.296 174.946 177.584 -0.571 0.000 1.056 12 A CA -0.945 50.829 52.037 -0.438 0.000 0.688 12 A CB 1.239 19.997 19.000 -0.405 0.000 1.282 12 A HN 0.781 nan 8.150 nan 0.000 0.400 13 W N 1.023 121.934 121.300 -0.649 0.000 2.587 13 W HA 0.723 5.383 4.660 0.000 0.000 0.324 13 W C -0.982 175.224 176.519 -0.522 0.000 1.040 13 W CA -0.135 57.002 57.345 -0.346 0.000 1.222 13 W CB 1.709 31.104 29.460 -0.109 0.000 1.381 13 W HN 0.519 nan 8.180 nan 0.000 0.483 14 F N 2.267 122.279 119.950 0.103 0.000 2.532 14 F HA 0.841 5.368 4.527 0.000 0.000 0.321 14 F C 0.845 176.695 175.800 0.083 0.000 1.089 14 F CA -0.777 57.235 58.000 0.020 0.000 0.926 14 F CB 2.098 41.040 39.000 -0.096 0.000 1.168 14 F HN 0.544 nan 8.300 nan 0.000 0.459 15 G N 1.701 110.646 108.800 0.241 0.000 2.515 15 G HA2 -0.044 3.916 3.960 0.000 0.000 0.686 15 G HA3 -0.044 3.916 3.960 0.000 0.000 0.686 15 G C -1.350 173.621 174.900 0.118 0.000 1.274 15 G CA -1.436 43.762 45.100 0.165 0.000 0.874 15 G HN 0.681 nan 8.290 nan 0.000 0.631 16 R N 0.188 120.738 120.500 0.084 0.000 2.484 16 R HA 0.414 4.754 4.340 0.000 0.000 0.293 16 R C 1.535 177.865 176.300 0.049 0.000 1.023 16 R CA 1.615 57.749 56.100 0.056 0.000 1.037 16 R CB 0.464 30.789 30.300 0.041 0.000 0.951 16 R HN 2.298 nan 8.270 nan 0.000 0.418 17 G N 1.545 110.362 108.800 0.028 0.000 2.176 17 G HA2 -0.343 3.617 3.960 0.000 0.000 0.232 17 G HA3 -0.343 3.617 3.960 0.000 0.000 0.232 17 G C 0.890 175.787 174.900 -0.004 0.000 0.986 17 G CA 0.164 45.266 45.100 0.002 0.000 0.643 17 G HN 0.705 nan 8.290 nan 0.000 0.522 18 A N 0.386 123.238 122.820 0.053 0.000 1.978 18 A HA 0.172 4.492 4.320 0.000 0.000 0.220 18 A C 2.756 180.354 177.584 0.024 0.000 1.170 18 A CA 3.154 55.253 52.037 0.104 0.000 0.636 18 A CB -0.680 18.443 19.000 0.205 0.000 0.810 18 A HN 1.727 nan 8.150 nan 0.000 0.448 19 V N -2.112 117.767 119.914 -0.057 0.000 2.867 19 V HA -0.009 4.111 4.120 0.000 0.000 0.260 19 V C 2.075 177.967 176.094 -0.336 0.000 1.099 19 V CA 1.602 63.745 62.300 -0.261 0.000 1.122 19 V CB -1.636 30.056 31.823 -0.220 0.000 0.708 19 V HN 0.400 nan 8.190 nan 0.000 0.490 20 G N -0.164 108.496 108.800 -0.233 0.000 2.625 20 G HA2 0.090 4.050 3.960 0.000 0.000 0.214 20 G HA3 0.090 4.050 3.960 0.000 0.000 0.214 20 G C 1.407 176.118 174.900 -0.315 0.000 1.132 20 G CA 0.691 45.652 45.100 -0.232 0.000 0.782 20 G HN 0.863 nan 8.290 nan 0.000 0.538 21 A N -0.077 122.476 122.820 -0.446 0.000 2.238 21 A HA 0.407 4.727 4.320 0.000 0.000 0.210 21 A C 2.048 179.430 177.584 -0.337 0.000 1.179 21 A CA 0.317 51.995 52.037 -0.597 0.000 0.827 21 A CB -0.086 18.032 19.000 -1.470 0.000 0.856 21 A HN 0.359 nan 8.150 nan 0.000 0.488 22 L N 0.452 121.384 121.223 -0.486 0.000 2.012 22 L HA -0.193 4.148 4.340 0.000 0.000 0.210 22 L C 2.892 179.664 176.870 -0.164 0.000 1.073 22 L CA 2.535 57.073 54.840 -0.503 0.000 0.748 22 L CB -0.507 41.057 42.059 -0.824 0.000 0.891 22 L HN 0.574 nan 8.230 nan 0.000 0.431 23 T N -3.847 110.616 114.554 -0.153 0.000 2.759 23 T HA -0.215 4.135 4.350 0.000 0.000 0.269 23 T C 1.431 176.111 174.700 -0.034 0.000 1.042 23 T CA 1.646 63.711 62.100 -0.060 0.000 1.140 23 T CB -0.714 68.121 68.868 -0.055 0.000 0.864 23 T HN 0.359 nan 8.240 nan 0.000 0.455 24 D N 0.981 121.347 120.400 -0.057 0.000 2.183 24 D HA -0.018 4.623 4.640 0.000 0.000 0.203 24 D C 2.438 178.745 176.300 0.011 0.000 0.969 24 D CA 0.736 54.720 54.000 -0.027 0.000 0.842 24 D CB -0.141 40.633 40.800 -0.043 0.000 0.957 24 D HN 0.395 nan 8.370 nan 0.000 0.484 25 E N 0.210 120.442 120.200 0.053 0.000 2.072 25 E HA -0.083 4.267 4.350 0.000 0.000 0.191 25 E C 2.348 178.966 176.600 0.029 0.000 0.985 25 E CA 0.393 56.863 56.400 0.117 0.000 0.801 25 E CB -0.231 29.647 29.700 0.297 0.000 0.750 25 E HN 0.180 nan 8.360 nan 0.000 0.452 26 V N 1.727 121.656 119.914 0.026 0.000 2.295 26 V HA -0.250 3.870 4.120 0.000 0.000 0.246 26 V C 2.296 178.314 176.094 -0.126 0.000 1.049 26 V CA 1.764 64.035 62.300 -0.048 0.000 1.024 26 V CB -0.396 31.452 31.823 0.042 0.000 0.648 26 V HN 0.205 nan 8.190 nan 0.000 0.447 27 K N -0.150 120.216 120.400 -0.057 0.000 2.057 27 K HA -0.140 4.180 4.320 0.000 0.000 0.207 27 K C 2.325 178.870 176.600 -0.092 0.000 1.049 27 K CA 1.354 57.606 56.287 -0.057 0.000 0.931 27 K CB -0.249 32.238 32.500 -0.022 0.000 0.714 27 K HN 0.363 nan 8.250 nan 0.000 0.440 28 R N 0.463 120.913 120.500 -0.083 0.000 2.237 28 R HA -0.042 4.298 4.340 0.000 0.000 0.219 28 R C 1.827 178.029 176.300 -0.165 0.000 1.080 28 R CA 0.880 56.930 56.100 -0.084 0.000 0.995 28 R CB 0.025 30.307 30.300 -0.031 0.000 0.875 28 R HN 0.130 nan 8.270 nan 0.000 0.462 29 R N -0.870 119.445 120.500 -0.309 0.000 2.312 29 R HA 0.107 4.448 4.340 0.000 0.000 0.205 29 R C 0.943 176.874 176.300 -0.616 0.000 0.904 29 R CA 0.514 56.277 56.100 -0.561 0.000 1.052 29 R CB 0.736 30.438 30.300 -0.997 0.000 1.014 29 R HN 0.277 nan 8.270 nan 0.000 0.503 30 G N 0.757 109.330 108.800 -0.378 0.000 2.179 30 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 30 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 30 G C -0.311 174.518 174.900 -0.118 0.000 1.010 30 G CA 0.079 45.057 45.100 -0.203 0.000 0.736 30 G HN 0.194 nan 8.290 nan 0.000 0.513 31 Y N -0.152 120.082 120.300 -0.109 0.000 2.457 31 Y HA 0.352 4.902 4.550 0.000 0.000 0.341 31 Y C 1.661 177.582 175.900 0.036 0.000 1.240 31 Y CA -0.235 57.804 58.100 -0.101 0.000 1.437 31 Y CB 0.588 38.740 38.460 -0.514 0.000 1.328 31 Y HN 0.143 nan 8.280 nan 0.000 0.588 32 Q N 1.075 121.061 119.800 0.309 0.000 2.394 32 Q HA 0.123 4.463 4.340 0.000 0.000 0.218 32 Q C -0.036 176.115 176.000 0.251 0.000 0.907 32 Q CA 0.522 56.458 55.803 0.222 0.000 0.919 32 Q CB 0.808 29.632 28.738 0.144 0.000 1.051 32 Q HN 0.645 nan 8.270 nan 0.000 0.538 33 K N -0.159 120.438 120.400 0.329 0.000 2.561 33 K HA 0.585 4.905 4.320 0.000 0.000 0.254 33 K C -1.836 174.821 176.600 0.096 0.000 0.942 33 K CA -0.249 56.167 56.287 0.216 0.000 0.818 33 K CB 1.907 34.455 32.500 0.080 0.000 1.306 33 K HN -0.001 nan 8.250 nan 0.000 0.435 34 A N 3.330 126.094 122.820 -0.094 0.000 2.312 34 A HA 0.672 4.993 4.320 0.000 0.000 0.328 34 A C -1.434 176.057 177.584 -0.154 0.000 1.158 34 A CA -0.749 50.943 52.037 -0.576 0.000 0.821 34 A CB 1.052 19.546 19.000 -0.843 0.000 1.170 34 A HN 0.601 nan 8.150 nan 0.000 0.490 35 L N 2.719 123.869 121.223 -0.123 0.000 2.298 35 L HA 0.586 4.926 4.340 0.000 0.000 0.284 35 L C -0.883 175.997 176.870 0.016 0.000 1.013 35 L CA -0.174 54.705 54.840 0.066 0.000 0.824 35 L CB 0.777 42.986 42.059 0.250 0.000 1.221 35 L HN 0.594 nan 8.230 nan 0.000 0.418 36 I N 5.753 126.359 120.570 0.060 0.000 2.371 36 I HA 0.277 4.447 4.170 0.000 0.000 0.290 36 I C -0.527 175.632 176.117 0.070 0.000 1.028 36 I CA -0.583 60.726 61.300 0.015 0.000 1.345 36 I CB 1.415 39.398 38.000 -0.029 0.000 1.407 36 I HN 0.292 nan 8.210 nan 0.000 0.501 37 V N 6.106 126.050 119.914 0.050 0.000 2.347 37 V HA 0.510 4.631 4.120 0.000 0.000 0.280 37 V C 0.108 176.224 176.094 0.037 0.000 1.021 37 V CA -0.071 62.293 62.300 0.107 0.000 0.847 37 V CB 1.266 33.144 31.823 0.091 0.000 0.990 37 V HN 0.897 nan 8.190 nan 0.000 0.444 38 T N 3.074 117.628 114.554 -0.001 0.000 2.630 38 T HA 0.514 4.864 4.350 0.000 0.000 0.300 38 T C -1.992 172.653 174.700 -0.093 0.000 1.261 38 T CA -0.223 61.853 62.100 -0.041 0.000 1.060 38 T CB 1.892 70.728 68.868 -0.053 0.000 1.670 38 T HN 0.834 nan 8.240 nan 0.000 0.473 39 D N -0.508 119.842 120.400 -0.082 0.000 2.533 39 D HA 0.486 5.126 4.640 0.000 0.000 0.247 39 D C 0.570 176.819 176.300 -0.085 0.000 1.056 39 D CA -0.771 53.169 54.000 -0.098 0.000 1.054 39 D CB 1.013 41.777 40.800 -0.060 0.000 1.400 39 D HN 0.490 nan 8.370 nan 0.000 0.533 40 K N -0.779 119.572 120.400 -0.081 0.000 2.211 40 K HA -0.060 4.260 4.320 0.000 0.000 0.203 40 K C 1.517 178.093 176.600 -0.041 0.000 1.050 40 K CA 1.289 57.540 56.287 -0.060 0.000 0.945 40 K CB -0.261 32.206 32.500 -0.054 0.000 0.732 40 K HN 0.445 nan 8.250 nan 0.000 0.451 41 T N 1.883 116.417 114.554 -0.034 0.000 2.821 41 T HA -0.044 4.306 4.350 0.000 0.000 0.267 41 T C 1.807 176.492 174.700 -0.026 0.000 1.046 41 T CA 0.875 62.960 62.100 -0.024 0.000 1.139 41 T CB -0.069 68.789 68.868 -0.016 0.000 0.871 41 T HN 0.112 nan 8.240 nan 0.000 0.454 42 L N 0.655 121.859 121.223 -0.032 0.000 2.201 42 L HA -0.028 4.312 4.340 0.000 0.000 0.212 42 L C 2.517 179.361 176.870 -0.044 0.000 1.105 42 L CA 0.586 55.404 54.840 -0.036 0.000 0.775 42 L CB -0.454 41.582 42.059 -0.038 0.000 0.913 42 L HN 0.153 nan 8.230 nan 0.000 0.440 43 V N -0.609 119.278 119.914 -0.046 0.000 2.379 43 V HA -0.255 3.865 4.120 0.000 0.000 0.245 43 V C 2.388 178.462 176.094 -0.032 0.000 1.044 43 V CA 1.626 63.899 62.300 -0.045 0.000 1.036 43 V CB -0.352 31.448 31.823 -0.040 0.000 0.664 43 V HN 0.414 nan 8.190 nan 0.000 0.453 44 Q N -0.051 119.733 119.800 -0.027 0.000 2.124 44 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 44 Q C 2.015 178.004 176.000 -0.019 0.000 0.977 44 Q CA 2.437 58.228 55.803 -0.019 0.000 0.850 44 Q CB -0.749 27.979 28.738 -0.017 0.000 0.901 44 Q HN 0.646 nan 8.270 nan 0.000 0.429 45 C N -0.725 118.562 119.300 -0.021 0.000 2.522 45 C HA 0.355 4.816 4.460 0.000 0.000 0.271 45 C C 1.671 176.646 174.990 -0.024 0.000 1.425 45 C CA 0.580 59.586 59.018 -0.020 0.000 1.751 45 C CB -1.276 26.453 27.740 -0.018 0.000 1.775 45 C HN 0.801 nan 8.230 nan 0.000 0.557 46 G N 0.094 108.875 108.800 -0.031 0.000 2.176 46 G HA2 -0.282 3.678 3.960 0.000 0.000 0.253 46 G HA3 -0.282 3.678 3.960 0.000 0.000 0.253 46 G C 0.702 175.570 174.900 -0.052 0.000 0.979 46 G CA 0.552 45.628 45.100 -0.039 0.000 0.641 46 G HN 0.316 nan 8.290 nan 0.000 0.530 47 V N 0.267 120.151 119.914 -0.051 0.000 2.343 47 V HA -0.188 3.932 4.120 0.000 0.000 0.247 47 V C 2.863 178.904 176.094 -0.088 0.000 1.051 47 V CA 2.197 64.462 62.300 -0.058 0.000 1.036 47 V CB -0.465 31.332 31.823 -0.043 0.000 0.654 47 V HN 0.368 nan 8.190 nan 0.000 0.451 48 V N 0.395 120.249 119.914 -0.101 0.000 2.427 48 V HA -0.211 3.909 4.120 0.000 0.000 0.248 48 V C 2.684 178.657 176.094 -0.202 0.000 1.051 48 V CA 1.778 63.986 62.300 -0.153 0.000 1.048 48 V CB -1.064 30.669 31.823 -0.149 0.000 0.666 48 V HN 0.555 nan 8.190 nan 0.000 0.456 49 A N -0.195 122.533 122.820 -0.153 0.000 1.972 49 A HA -0.227 4.093 4.320 0.000 0.000 0.219 49 A C 2.254 179.751 177.584 -0.145 0.000 1.169 49 A CA 1.718 53.665 52.037 -0.149 0.000 0.635 49 A CB -0.424 18.527 19.000 -0.082 0.000 0.810 49 A HN 0.552 nan 8.150 nan 0.000 0.446 50 K N -0.546 119.780 120.400 -0.124 0.000 2.152 50 K HA -0.095 4.225 4.320 0.000 0.000 0.206 50 K C 1.721 178.231 176.600 -0.150 0.000 1.048 50 K CA 1.501 57.720 56.287 -0.113 0.000 0.933 50 K CB -0.231 32.213 32.500 -0.093 0.000 0.721 50 K HN 0.379 nan 8.250 nan 0.000 0.447 51 V N 0.745 120.539 119.914 -0.200 0.000 2.492 51 V HA -0.169 3.951 4.120 0.000 0.000 0.241 51 V C 2.504 178.411 176.094 -0.311 0.000 1.041 51 V CA 2.021 64.173 62.300 -0.248 0.000 1.057 51 V CB -0.346 31.317 31.823 -0.265 0.000 0.711 51 V HN 0.482 nan 8.190 nan 0.000 0.468 52 T N -1.895 112.391 114.554 -0.447 0.000 2.833 52 T HA -0.237 4.113 4.350 0.000 0.000 0.269 52 T C 1.509 176.071 174.700 -0.230 0.000 1.054 52 T CA 1.723 63.436 62.100 -0.645 0.000 1.135 52 T CB -0.473 67.746 68.868 -1.083 0.000 0.869 52 T HN 0.367 nan 8.240 nan 0.000 0.466 53 D N 1.598 121.912 120.400 -0.143 0.000 2.117 53 D HA 0.034 4.675 4.640 0.000 0.000 0.197 53 D C 1.279 177.559 176.300 -0.033 0.000 0.987 53 D CA 0.986 54.961 54.000 -0.042 0.000 0.829 53 D CB -0.146 40.626 40.800 -0.046 0.000 0.961 53 D HN 0.565 nan 8.370 nan 0.000 0.460 57 A N 1.241 124.097 122.820 0.060 0.000 1.972 57 A HA 0.147 4.467 4.320 0.000 0.000 0.219 57 A C 1.961 179.562 177.584 0.029 0.000 1.169 57 A CA 2.386 54.442 52.037 0.032 0.000 0.635 57 A CB -0.341 18.665 19.000 0.010 0.000 0.810 57 A HN 0.258 nan 8.150 nan 0.000 0.446 58 A N -1.802 121.040 122.820 0.036 0.000 2.275 58 A HA 0.445 4.765 4.320 0.000 0.000 0.212 58 A C 1.613 179.227 177.584 0.050 0.000 1.201 58 A CA 0.998 53.054 52.037 0.032 0.000 0.843 58 A CB -0.888 18.125 19.000 0.021 0.000 0.873 58 A HN 1.854 nan 8.150 nan 0.000 0.492 59 G N -0.415 108.424 108.800 0.065 0.000 2.221 59 G HA2 -0.218 3.742 3.960 0.000 0.000 0.265 59 G HA3 -0.218 3.742 3.960 0.000 0.000 0.265 59 G C -0.089 174.863 174.900 0.087 0.000 1.041 59 G CA 0.457 45.596 45.100 0.065 0.000 0.807 59 G HN 0.488 nan 8.290 nan 0.000 0.502 60 L N 0.287 121.593 121.223 0.138 0.000 2.275 60 L HA 0.702 5.042 4.340 0.000 0.000 0.288 60 L C 0.986 178.003 176.870 0.245 0.000 1.046 60 L CA -0.524 54.428 54.840 0.186 0.000 0.805 60 L CB 1.597 43.782 42.059 0.210 0.000 1.193 60 L HN 0.311 nan 8.230 nan 0.000 0.426 61 A N 5.180 128.099 122.820 0.164 0.000 2.407 61 A HA 0.567 4.887 4.320 0.000 0.000 0.248 61 A C -0.728 176.958 177.584 0.170 0.000 1.082 61 A CA -0.218 51.848 52.037 0.049 0.000 0.785 61 A CB 0.373 19.375 19.000 0.002 0.000 1.020 61 A HN 0.837 nan 8.150 nan 0.000 0.489 62 W N -1.313 119.991 121.300 0.007 0.000 3.153 62 W HA 0.674 5.334 4.660 0.000 0.000 0.316 62 W C -0.913 175.593 176.519 -0.022 0.000 1.255 62 W CA -0.540 56.791 57.345 -0.025 0.000 1.192 62 W CB 1.065 30.507 29.460 -0.029 0.000 1.400 62 W HN 1.162 nan 8.180 nan 0.000 0.568 63 A N 2.080 125.084 122.820 0.307 0.000 2.515 63 A HA 0.909 5.229 4.320 0.000 0.000 0.296 63 A C -1.694 176.098 177.584 0.347 0.000 1.094 63 A CA -0.993 51.173 52.037 0.214 0.000 0.718 63 A CB 2.046 21.084 19.000 0.065 0.000 1.307 63 A HN 0.597 nan 8.150 nan 0.000 0.408 64 I N 0.668 121.419 120.570 0.301 0.000 2.569 64 I HA 0.366 4.536 4.170 0.000 0.000 0.296 64 I C -1.470 174.771 176.117 0.206 0.000 1.028 64 I CA -0.586 60.855 61.300 0.234 0.000 1.082 64 I CB 2.136 40.261 38.000 0.210 0.000 1.264 64 I HN 0.724 nan 8.210 nan 0.000 0.429 65 Y N 5.574 125.912 120.300 0.063 0.000 2.338 65 Y HA 0.340 4.890 4.550 0.000 0.000 0.328 65 Y C -0.458 175.459 175.900 0.028 0.000 0.965 65 Y CA -1.371 56.757 58.100 0.045 0.000 1.208 65 Y CB 0.882 39.369 38.460 0.045 0.000 1.132 65 Y HN 0.622 nan 8.280 nan 0.000 0.469 66 D N 1.830 121.919 120.400 -0.518 0.000 2.593 66 D HA 0.200 4.840 4.640 0.000 0.000 0.241 66 D C 1.280 177.248 176.300 -0.554 0.000 1.257 66 D CA 0.026 53.767 54.000 -0.431 0.000 0.828 66 D CB 0.236 40.922 40.800 -0.189 0.000 1.049 66 D HN 0.694 nan 8.370 nan 0.000 0.490 67 G N -0.027 108.098 108.800 -1.125 0.000 2.920 67 G HA2 0.120 4.080 3.960 0.000 0.000 0.208 67 G HA3 0.120 4.080 3.960 0.000 0.000 0.208 67 G C 0.465 175.203 174.900 -0.270 0.000 1.159 67 G CA -0.215 44.523 45.100 -0.603 0.000 0.784 67 G HN 0.231 nan 8.290 nan 0.000 0.535 68 V N 1.207 120.969 119.914 -0.254 0.000 2.655 68 V HA 0.296 4.416 4.120 0.000 0.000 0.300 68 V C 0.621 176.696 176.094 -0.033 0.000 1.044 68 V CA -0.370 61.906 62.300 -0.041 0.000 1.095 68 V CB 1.035 32.852 31.823 -0.010 0.000 0.952 68 V HN 0.233 nan 8.190 nan 0.000 0.485 69 V N 3.240 123.156 119.914 0.004 0.000 2.864 69 V HA 0.696 4.816 4.120 0.000 0.000 0.314 69 V C -2.743 173.360 176.094 0.014 0.000 1.073 69 V CA -3.063 59.241 62.300 0.005 0.000 0.956 69 V CB 1.669 33.501 31.823 0.014 0.000 1.023 69 V HN 0.667 nan 8.190 nan 0.000 0.435 70 P HA 0.159 nan 4.420 nan 0.000 0.264 70 P C -0.351 176.964 177.300 0.026 0.000 1.183 70 P CA 0.757 63.873 63.100 0.026 0.000 0.763 70 P CB -0.230 31.491 31.700 0.034 0.000 0.807 71 N N 0.103 118.814 118.700 0.019 0.000 2.648 71 N HA -0.126 4.614 4.740 0.000 0.000 0.265 71 N C -2.288 173.217 175.510 -0.008 0.000 1.100 71 N CA -0.304 52.747 53.050 0.001 0.000 0.715 71 N CB -1.076 37.427 38.487 0.026 0.000 0.881 71 N HN 0.434 nan 8.380 nan 0.000 0.548 72 P HA -0.076 nan 4.420 nan 0.000 0.261 72 P C 0.270 177.562 177.300 -0.014 0.000 1.173 72 P CA 0.539 63.638 63.100 -0.001 0.000 0.760 72 P CB 0.657 32.359 31.700 0.003 0.000 0.783 73 T N -0.129 114.438 114.554 0.021 0.000 2.912 73 T HA 0.370 4.721 4.350 0.000 0.000 0.280 73 T C 1.607 176.347 174.700 0.068 0.000 0.989 73 T CA -0.894 61.228 62.100 0.037 0.000 0.995 73 T CB 0.647 69.544 68.868 0.048 0.000 1.077 73 T HN 0.224 nan 8.240 nan 0.000 0.531 74 I N 0.484 121.120 120.570 0.110 0.000 2.286 74 I HA -0.186 3.984 4.170 0.000 0.000 0.248 74 I C 2.725 178.900 176.117 0.096 0.000 1.115 74 I CA 1.327 62.712 61.300 0.141 0.000 1.392 74 I CB -0.662 37.443 38.000 0.174 0.000 1.065 74 I HN 0.778 nan 8.210 nan 0.000 0.418 75 T N 0.467 115.069 114.554 0.080 0.000 2.746 75 T HA -0.135 4.215 4.350 0.000 0.000 0.267 75 T C 2.009 176.754 174.700 0.076 0.000 1.039 75 T CA 1.258 63.399 62.100 0.068 0.000 1.142 75 T CB -0.289 68.615 68.868 0.060 0.000 0.866 75 T HN 0.121 nan 8.240 nan 0.000 0.444 76 V N 1.185 121.153 119.914 0.089 0.000 2.343 76 V HA -0.140 3.980 4.120 0.000 0.000 0.247 76 V C 2.657 178.808 176.094 0.095 0.000 1.051 76 V CA 1.238 63.616 62.300 0.130 0.000 1.036 76 V CB -0.658 31.241 31.823 0.127 0.000 0.654 76 V HN 0.317 nan 8.190 nan 0.000 0.451 77 V N -0.176 119.774 119.914 0.061 0.000 2.295 77 V HA -0.291 3.829 4.120 0.000 0.000 0.246 77 V C 2.424 178.509 176.094 -0.015 0.000 1.049 77 V CA 2.115 64.427 62.300 0.019 0.000 1.024 77 V CB -0.716 31.139 31.823 0.052 0.000 0.648 77 V HN 0.538 nan 8.190 nan 0.000 0.447 78 K N -0.261 120.149 120.400 0.017 0.000 2.097 78 K HA -0.221 4.099 4.320 0.000 0.000 0.206 78 K C 2.239 178.819 176.600 -0.033 0.000 1.049 78 K CA 1.665 57.955 56.287 0.005 0.000 0.933 78 K CB -0.161 32.357 32.500 0.030 0.000 0.717 78 K HN 0.576 nan 8.250 nan 0.000 0.442 79 E N 0.373 120.557 120.200 -0.027 0.000 2.031 79 E HA -0.156 4.194 4.350 0.000 0.000 0.193 79 E C 2.135 178.560 176.600 -0.291 0.000 0.994 79 E CA 1.333 57.703 56.400 -0.050 0.000 0.800 79 E CB -0.167 29.585 29.700 0.086 0.000 0.752 79 E HN 0.360 nan 8.360 nan 0.000 0.447 80 G N 1.398 109.866 108.800 -0.554 0.000 2.422 80 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 80 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 80 G C 1.521 176.154 174.900 -0.446 0.000 1.146 80 G CA 0.899 45.336 45.100 -1.104 0.000 0.769 80 G HN 0.318 nan 8.290 nan 0.000 0.547 81 L N 1.565 122.661 121.223 -0.211 0.000 2.046 81 L HA 0.142 4.482 4.340 0.000 0.000 0.208 81 L C 2.753 179.624 176.870 0.001 0.000 1.077 81 L CA 2.426 57.233 54.840 -0.054 0.000 0.747 81 L CB -1.006 41.040 42.059 -0.021 0.000 0.896 81 L HN 0.144 nan 8.230 nan 0.000 0.432 82 G N -1.092 107.678 108.800 -0.050 0.000 2.418 82 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 82 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 82 G C 1.527 176.404 174.900 -0.038 0.000 1.158 82 G CA 1.028 46.110 45.100 -0.030 0.000 0.771 82 G HN 0.338 nan 8.290 nan 0.000 0.545 83 V N 0.359 120.225 119.914 -0.079 0.000 2.343 83 V HA -0.133 3.987 4.120 0.000 0.000 0.247 83 V C 2.313 178.398 176.094 -0.015 0.000 1.051 83 V CA 1.845 64.116 62.300 -0.049 0.000 1.036 83 V CB -0.604 31.172 31.823 -0.077 0.000 0.654 83 V HN 0.390 nan 8.190 nan 0.000 0.451 84 F N 1.055 120.926 119.950 -0.130 0.000 2.102 84 F HA -0.211 4.316 4.527 0.000 0.000 0.298 84 F C 2.541 178.303 175.800 -0.063 0.000 1.105 84 F CA 1.983 59.928 58.000 -0.092 0.000 1.239 84 F CB -0.430 38.506 39.000 -0.106 0.000 0.991 84 F HN 0.153 nan 8.300 nan 0.000 0.474 85 Q N -0.006 119.715 119.800 -0.132 0.000 2.096 85 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 85 Q C 1.877 177.743 176.000 -0.223 0.000 0.982 85 Q CA 1.680 57.361 55.803 -0.203 0.000 0.850 85 Q CB -0.410 28.311 28.738 -0.029 0.000 0.901 85 Q HN 0.429 nan 8.270 nan 0.000 0.422 86 N N 0.205 118.816 118.700 -0.148 0.000 2.216 86 N HA -0.113 4.627 4.740 0.000 0.000 0.183 86 N C 1.916 177.337 175.510 -0.148 0.000 1.017 86 N CA 1.478 54.458 53.050 -0.117 0.000 0.861 86 N CB -0.352 38.094 38.487 -0.068 0.000 0.986 86 N HN 0.261 nan 8.380 nan 0.000 0.428 87 S N -0.275 115.312 115.700 -0.189 0.000 2.419 87 S HA -0.058 4.412 4.470 0.000 0.000 0.235 87 S C 1.686 176.164 174.600 -0.204 0.000 1.019 87 S CA 1.464 59.558 58.200 -0.176 0.000 0.982 87 S CB -0.594 62.509 63.200 -0.162 0.000 0.789 87 S HN 0.477 nan 8.310 nan 0.000 0.490 88 G N 0.937 109.559 108.800 -0.298 0.000 2.184 88 G HA2 -0.131 3.830 3.960 0.000 0.000 0.264 88 G HA3 -0.131 3.830 3.960 0.000 0.000 0.264 88 G C 0.295 175.065 174.900 -0.217 0.000 0.975 88 G CA 0.266 45.228 45.100 -0.231 0.000 0.642 88 G HN 1.444 nan 8.290 nan 0.000 0.536 89 A N 0.506 123.149 122.820 -0.295 0.000 2.483 89 A HA 0.490 4.810 4.320 0.000 0.000 0.238 89 A C 1.249 178.804 177.584 -0.048 0.000 1.070 89 A CA 1.032 52.990 52.037 -0.132 0.000 0.770 89 A CB 0.280 19.238 19.000 -0.069 0.000 1.008 89 A HN 0.796 nan 8.150 nan 0.000 0.497 90 D N -1.030 119.451 120.400 0.136 0.000 2.398 90 D HA 0.199 4.839 4.640 0.000 0.000 0.210 90 D C -0.137 176.294 176.300 0.218 0.000 1.094 90 D CA 0.440 54.556 54.000 0.194 0.000 0.839 90 D CB -0.310 40.608 40.800 0.196 0.000 0.963 90 D HN 0.651 nan 8.370 nan 0.000 0.506 91 Y N -1.975 118.318 120.300 -0.013 0.000 2.656 91 Y HA 0.600 5.150 4.550 0.000 0.000 0.334 91 Y C -2.091 173.799 175.900 -0.015 0.000 1.179 91 Y CA -1.616 56.370 58.100 -0.189 0.000 1.050 91 Y CB 0.899 38.926 38.460 -0.723 0.000 1.308 91 Y HN -0.235 nan 8.280 nan 0.000 0.456 92 L N 3.132 124.281 121.223 -0.122 0.000 2.342 92 L HA 0.646 4.986 4.340 0.000 0.000 0.271 92 L C -0.895 175.916 176.870 -0.098 0.000 1.008 92 L CA -0.930 53.799 54.840 -0.185 0.000 0.818 92 L CB 2.228 44.158 42.059 -0.216 0.000 1.296 92 L HN 0.612 nan 8.230 nan 0.000 0.427 93 I N 2.307 122.810 120.570 -0.111 0.000 2.439 93 I HA 0.454 4.624 4.170 0.000 0.000 0.283 93 I C -0.161 175.946 176.117 -0.018 0.000 1.023 93 I CA -0.462 60.827 61.300 -0.020 0.000 1.100 93 I CB 1.888 39.858 38.000 -0.050 0.000 1.238 93 I HN 0.615 nan 8.210 nan 0.000 0.445 94 A N 8.224 131.053 122.820 0.014 0.000 2.276 94 A HA 0.756 5.076 4.320 0.000 0.000 0.300 94 A C -0.393 177.201 177.584 0.016 0.000 1.235 94 A CA -0.256 51.786 52.037 0.009 0.000 0.867 94 A CB 0.192 19.200 19.000 0.012 0.000 1.137 94 A HN 0.700 nan 8.150 nan 0.000 0.527 95 I N 3.029 123.597 120.570 -0.004 0.000 2.420 95 I HA 0.639 4.809 4.170 0.000 0.000 0.282 95 I C 0.616 176.730 176.117 -0.006 0.000 1.019 95 I CA 0.051 61.343 61.300 -0.014 0.000 1.130 95 I CB 1.474 39.441 38.000 -0.055 0.000 1.262 95 I HN 0.942 nan 8.210 nan 0.000 0.454 96 G N 3.785 112.593 108.800 0.013 0.000 2.350 96 G HA2 0.310 4.270 3.960 0.000 0.000 0.282 96 G HA3 0.310 4.270 3.960 0.000 0.000 0.282 96 G C -0.564 174.360 174.900 0.041 0.000 1.314 96 G CA -0.261 44.849 45.100 0.018 0.000 0.915 96 G HN 0.743 nan 8.290 nan 0.000 0.499 97 G N -1.085 107.741 108.800 0.044 0.000 2.504 97 G HA2 0.544 4.504 3.960 0.000 0.000 0.257 97 G HA3 0.544 4.504 3.960 0.000 0.000 0.257 97 G C 1.533 176.474 174.900 0.068 0.000 1.451 97 G CA 0.630 45.770 45.100 0.066 0.000 1.059 97 G HN 1.773 nan 8.290 nan 0.000 0.550 98 G N -0.571 108.280 108.800 0.085 0.000 2.450 98 G HA2 -0.146 3.814 3.960 0.000 0.000 0.220 98 G HA3 -0.146 3.814 3.960 0.000 0.000 0.220 98 G C 2.023 176.948 174.900 0.043 0.000 1.130 98 G CA 1.627 46.773 45.100 0.077 0.000 0.760 98 G HN 0.495 nan 8.290 nan 0.000 0.557 99 S N 1.644 117.364 115.700 0.034 0.000 2.348 99 S HA -0.070 4.400 4.470 0.000 0.000 0.221 99 S C 0.149 174.760 174.600 0.018 0.000 1.033 99 S CA 1.605 59.816 58.200 0.019 0.000 1.010 99 S CB -0.847 62.364 63.200 0.019 0.000 0.891 99 S HN 0.318 nan 8.310 nan 0.000 0.442 100 P HA -0.035 nan 4.420 nan 0.000 0.217 100 P C 1.424 178.730 177.300 0.010 0.000 1.151 100 P CA 1.001 64.113 63.100 0.020 0.000 0.828 100 P CB -0.050 31.658 31.700 0.013 0.000 0.788 101 Q N -0.530 119.279 119.800 0.015 0.000 2.084 101 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 101 Q C 1.548 177.532 176.000 -0.028 0.000 0.978 101 Q CA 1.368 57.175 55.803 0.005 0.000 0.844 101 Q CB -0.590 28.169 28.738 0.037 0.000 0.898 101 Q HN 0.289 nan 8.270 nan 0.000 0.426 102 D N -0.179 120.216 120.400 -0.008 0.000 2.149 102 D HA -0.085 4.555 4.640 0.000 0.000 0.201 102 D C 1.848 178.077 176.300 -0.119 0.000 0.972 102 D CA 1.228 55.216 54.000 -0.020 0.000 0.835 102 D CB -0.256 40.576 40.800 0.054 0.000 0.966 102 D HN 0.133 nan 8.370 nan 0.000 0.476 103 T N -0.094 114.423 114.554 -0.060 0.000 2.720 103 T HA -0.189 4.162 4.350 0.000 0.000 0.268 103 T C 2.167 176.791 174.700 -0.128 0.000 1.037 103 T CA 1.088 63.153 62.100 -0.058 0.000 1.144 103 T CB -0.675 68.212 68.868 0.032 0.000 0.864 103 T HN 0.261 nan 8.240 nan 0.000 0.444 104 C N 1.517 120.748 119.300 -0.114 0.000 2.429 104 C HA -0.050 4.410 4.460 0.000 0.000 0.277 104 C C 2.663 177.500 174.990 -0.256 0.000 1.262 104 C CA 0.854 59.779 59.018 -0.155 0.000 1.733 104 C CB -0.942 26.739 27.740 -0.099 0.000 2.010 104 C HN 0.533 nan 8.230 nan 0.000 0.483 105 K N 0.458 120.667 120.400 -0.318 0.000 2.057 105 K HA -0.106 4.214 4.320 0.000 0.000 0.207 105 K C 2.281 178.479 176.600 -0.671 0.000 1.049 105 K CA 1.594 57.595 56.287 -0.478 0.000 0.931 105 K CB -0.345 31.807 32.500 -0.580 0.000 0.714 105 K HN 0.568 nan 8.250 nan 0.000 0.440 106 A N 1.425 123.792 122.820 -0.756 0.000 1.902 106 A HA -0.165 4.155 4.320 0.000 0.000 0.217 106 A C 2.111 179.548 177.584 -0.245 0.000 1.181 106 A CA 1.362 53.102 52.037 -0.495 0.000 0.623 106 A CB -0.593 18.279 19.000 -0.213 0.000 0.818 106 A HN 0.183 nan 8.150 nan 0.000 0.443 107 I N -0.444 119.978 120.570 -0.246 0.000 2.179 107 I HA -0.197 3.973 4.170 0.000 0.000 0.242 107 I C 2.718 178.659 176.117 -0.293 0.000 1.088 107 I CA 1.183 62.343 61.300 -0.235 0.000 1.357 107 I CB -0.684 37.146 38.000 -0.283 0.000 1.051 107 I HN 0.405 nan 8.210 nan 0.000 0.409 108 G N 1.151 109.744 108.800 -0.344 0.000 2.422 108 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 108 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 108 G C 1.616 176.413 174.900 -0.173 0.000 1.146 108 G CA 0.398 45.307 45.100 -0.317 0.000 0.769 108 G HN 0.168 nan 8.290 nan 0.000 0.547 109 I N 0.942 121.425 120.570 -0.144 0.000 2.193 109 I HA -0.031 4.140 4.170 0.000 0.000 0.240 109 I C 2.818 178.943 176.117 0.012 0.000 1.084 109 I CA 0.891 62.159 61.300 -0.052 0.000 1.365 109 I CB -0.872 37.115 38.000 -0.023 0.000 1.064 109 I HN 0.164 nan 8.210 nan 0.000 0.410 110 I N 0.084 120.668 120.570 0.022 0.000 2.286 110 I HA -0.278 3.892 4.170 0.000 0.000 0.248 110 I C 2.737 178.897 176.117 0.072 0.000 1.115 110 I CA 1.133 62.488 61.300 0.091 0.000 1.392 110 I CB -0.376 37.677 38.000 0.088 0.000 1.065 110 I HN 0.173 nan 8.210 nan 0.000 0.418 111 S N 1.072 116.791 115.700 0.032 0.000 2.383 111 S HA -0.165 4.305 4.470 0.000 0.000 0.229 111 S C 1.663 176.313 174.600 0.083 0.000 1.030 111 S CA 1.724 59.976 58.200 0.087 0.000 1.002 111 S CB -0.191 63.080 63.200 0.119 0.000 0.829 111 S HN 0.429 nan 8.310 nan 0.000 0.467 112 N N 1.445 120.174 118.700 0.049 0.000 2.236 112 N HA 0.203 4.943 4.740 0.000 0.000 0.196 112 N C -0.599 174.941 175.510 0.049 0.000 1.114 112 N CA 0.138 53.212 53.050 0.040 0.000 0.859 112 N CB 0.284 38.774 38.487 0.005 0.000 0.982 112 N HN 0.377 nan 8.380 nan 0.000 0.493 113 N N 0.712 119.469 118.700 0.094 0.000 2.733 113 N HA 0.143 4.883 4.740 0.000 0.000 0.271 113 N C -2.203 173.416 175.510 0.182 0.000 1.720 113 N CA -0.796 52.358 53.050 0.172 0.000 0.803 113 N CB 2.088 40.752 38.487 0.296 0.000 1.208 113 N HN 0.061 nan 8.380 nan 0.000 0.498 114 P HA -0.131 nan 4.420 nan 0.000 0.226 114 P C 0.452 177.738 177.300 -0.024 0.000 1.146 114 P CA 1.188 64.314 63.100 0.042 0.000 0.773 114 P CB 0.499 32.211 31.700 0.020 0.000 0.772 115 E N -0.570 119.550 120.200 -0.133 0.000 2.268 115 E HA -0.077 4.273 4.350 0.000 0.000 0.195 115 E C 0.751 177.058 176.600 -0.489 0.000 0.995 115 E CA 0.859 57.037 56.400 -0.369 0.000 0.836 115 E CB -0.854 28.489 29.700 -0.596 0.000 0.763 115 E HN 0.383 nan 8.360 nan 0.000 0.491 116 F N -0.027 119.938 119.950 0.025 0.000 2.819 116 F HA 0.417 4.944 4.527 0.000 0.000 0.294 116 F C 1.614 177.435 175.800 0.035 0.000 1.166 116 F CA -0.348 57.672 58.000 0.032 0.000 1.374 116 F CB -0.166 38.867 39.000 0.054 0.000 0.956 116 F HN -0.014 nan 8.300 nan 0.000 0.509 117 A N 0.440 123.320 122.820 0.100 0.000 2.024 117 A HA -0.233 4.087 4.320 0.000 0.000 0.220 117 A C 2.121 179.753 177.584 0.081 0.000 1.164 117 A CA 2.034 54.118 52.037 0.079 0.000 0.643 117 A CB -0.539 18.479 19.000 0.031 0.000 0.806 117 A HN 0.488 nan 8.150 nan 0.000 0.451 118 D N -0.974 119.471 120.400 0.075 0.000 2.349 118 D HA 0.066 4.706 4.640 0.000 0.000 0.224 118 D C 1.108 177.462 176.300 0.089 0.000 1.029 118 D CA 0.945 54.981 54.000 0.060 0.000 0.879 118 D CB -0.295 40.520 40.800 0.025 0.000 0.906 118 D HN 0.398 nan 8.370 nan 0.000 0.528 119 V N 0.755 120.758 119.914 0.148 0.000 0.489 119 V HA -0.511 3.609 4.120 0.000 0.000 0.092 119 V C 2.398 178.574 176.094 0.138 0.000 2.367 119 V CA 2.889 65.317 62.300 0.213 0.000 3.630 119 V CB -1.832 30.145 31.823 0.256 0.000 0.914 119 V HN 0.549 nan 8.190 nan 0.000 0.957 120 R N 2.354 122.799 120.500 -0.092 0.000 2.200 120 R HA -0.120 4.220 4.340 0.000 0.000 0.234 120 R C 1.880 177.923 176.300 -0.429 0.000 1.127 120 R CA 1.929 57.642 56.100 -0.645 0.000 0.989 120 R CB -0.842 29.162 30.300 -0.494 0.000 0.869 120 R HN 0.901 nan 8.270 nan 0.000 0.459 121 S N 0.706 116.356 115.700 -0.083 0.000 2.603 121 S HA 0.041 4.511 4.470 0.000 0.000 0.229 121 S C 1.667 176.329 174.600 0.103 0.000 0.972 121 S CA 0.395 58.633 58.200 0.064 0.000 0.935 121 S CB -0.169 63.166 63.200 0.225 0.000 0.769 121 S HN 0.351 nan 8.310 nan 0.000 0.536 122 L N 0.882 122.117 121.223 0.020 0.000 2.558 122 L HA 0.263 4.603 4.340 0.000 0.000 0.225 122 L C 1.292 178.129 176.870 -0.055 0.000 1.128 122 L CA 0.073 54.867 54.840 -0.076 0.000 0.868 122 L CB -0.292 41.788 42.059 0.034 0.000 1.006 122 L HN 0.400 nan 8.230 nan 0.000 0.454 123 E N 0.658 120.841 120.200 -0.029 0.000 2.467 123 E HA 0.227 4.577 4.350 0.000 0.000 0.264 123 E C 0.898 177.489 176.600 -0.015 0.000 1.020 123 E CA 0.764 57.187 56.400 0.039 0.000 0.945 123 E CB 0.449 30.133 29.700 -0.028 0.000 0.942 123 E HN 0.233 nan 8.360 nan 0.000 0.449 124 G N 2.816 111.611 108.800 -0.008 0.000 2.525 124 G HA2 -0.293 3.667 3.960 0.000 0.000 0.248 124 G HA3 -0.293 3.667 3.960 0.000 0.000 0.248 124 G C -0.265 174.605 174.900 -0.051 0.000 1.238 124 G CA -0.140 44.949 45.100 -0.019 0.000 0.926 124 G HN 0.599 nan 8.290 nan 0.000 0.574 125 L N 1.818 123.020 121.223 -0.035 0.000 2.415 125 L HA 0.309 4.649 4.340 0.000 0.000 0.269 125 L C 0.908 177.744 176.870 -0.056 0.000 1.244 125 L CA -0.223 54.591 54.840 -0.043 0.000 1.113 125 L CB 0.045 42.090 42.059 -0.023 0.000 1.352 125 L HN 0.487 nan 8.230 nan 0.000 0.433 126 S N 4.451 120.089 115.700 -0.104 0.000 2.737 126 S HA 0.009 4.479 4.470 0.000 0.000 0.315 126 S C -1.569 172.959 174.600 -0.120 0.000 1.236 126 S CA -0.631 57.459 58.200 -0.184 0.000 1.093 126 S CB 0.032 63.082 63.200 -0.250 0.000 0.832 126 S HN 0.437 nan 8.310 nan 0.000 0.507 127 P HA 0.083 nan 4.420 nan 0.000 0.220 127 P C 0.104 177.519 177.300 0.191 0.000 1.778 127 P CA -0.325 62.833 63.100 0.097 0.000 0.912 127 P CB -0.882 30.924 31.700 0.178 0.000 1.861 128 T N -2.313 112.288 114.554 0.079 0.000 2.913 128 T HA 0.219 4.569 4.350 0.000 0.000 0.297 128 T C 0.968 175.820 174.700 0.253 0.000 1.029 128 T CA -0.416 61.796 62.100 0.188 0.000 1.104 128 T CB 0.953 69.871 68.868 0.083 0.000 0.964 128 T HN 0.109 nan 8.240 nan 0.000 0.532 129 N N 0.309 119.108 118.700 0.164 0.000 2.322 129 N HA 0.140 4.880 4.740 0.000 0.000 0.181 129 N C -0.369 175.086 175.510 -0.092 0.000 1.088 129 N CA -0.058 53.056 53.050 0.106 0.000 0.885 129 N CB 0.354 38.898 38.487 0.095 0.000 1.013 129 N HN 0.332 nan 8.380 nan 0.000 0.472 130 K N 0.617 120.829 120.400 -0.313 0.000 2.375 130 K HA 0.455 4.775 4.320 0.000 0.000 0.249 130 K C -2.757 173.404 176.600 -0.731 0.000 0.942 130 K CA -2.130 53.898 56.287 -0.432 0.000 0.806 130 K CB 1.949 34.360 32.500 -0.148 0.000 1.227 130 K HN -0.263 nan 8.250 nan 0.000 0.430 131 P HA 0.031 nan 4.420 nan 0.000 0.269 131 P C -0.489 176.757 177.300 -0.090 0.000 1.209 131 P CA -0.252 62.735 63.100 -0.189 0.000 0.776 131 P CB 0.870 32.589 31.700 0.031 0.000 0.876 132 S N 1.894 117.582 115.700 -0.020 0.000 2.580 132 S HA 0.082 4.552 4.470 0.000 0.000 0.266 132 S C 0.221 174.800 174.600 -0.035 0.000 1.354 132 S CA -0.624 57.552 58.200 -0.041 0.000 1.008 132 S CB 0.056 63.227 63.200 -0.048 0.000 0.898 132 S HN 0.163 nan 8.310 nan 0.000 0.555 133 V N 4.846 124.717 119.914 -0.073 0.000 2.788 133 V HA 0.162 4.282 4.120 0.000 0.000 0.307 133 V C -1.941 174.124 176.094 -0.049 0.000 1.069 133 V CA -1.069 61.201 62.300 -0.051 0.000 1.173 133 V CB 0.011 31.746 31.823 -0.147 0.000 0.925 133 V HN 0.798 nan 8.190 nan 0.000 0.492 134 P HA 0.124 nan 4.420 nan 0.000 0.262 134 P C -0.605 176.701 177.300 0.009 0.000 1.182 134 P CA 0.573 63.680 63.100 0.010 0.000 0.761 134 P CB 0.219 31.904 31.700 -0.024 0.000 0.795 135 I N 3.914 124.510 120.570 0.044 0.000 2.465 135 I HA 0.278 4.448 4.170 0.000 0.000 0.291 135 I C -0.496 175.701 176.117 0.133 0.000 1.014 135 I CA -0.902 60.430 61.300 0.054 0.000 1.093 135 I CB 1.627 39.625 38.000 -0.002 0.000 1.267 135 I HN 0.033 nan 8.210 nan 0.000 0.431 136 L N 6.124 127.469 121.223 0.204 0.000 2.276 136 L HA 0.595 4.935 4.340 0.000 0.000 0.286 136 L C 0.187 177.209 176.870 0.252 0.000 1.024 136 L CA -0.129 54.897 54.840 0.310 0.000 0.826 136 L CB 1.424 43.765 42.059 0.470 0.000 1.211 136 L HN 0.653 nan 8.230 nan 0.000 0.422 137 A N 5.559 128.513 122.820 0.224 0.000 2.292 137 A HA 0.838 5.159 4.320 0.000 0.000 0.319 137 A C -0.353 177.375 177.584 0.239 0.000 1.206 137 A CA -0.315 51.826 52.037 0.173 0.000 0.835 137 A CB 0.335 19.399 19.000 0.107 0.000 1.164 137 A HN 0.632 nan 8.150 nan 0.000 0.505 138 I N 4.639 125.309 120.570 0.166 0.000 2.563 138 I HA 0.263 4.434 4.170 0.000 0.000 0.276 138 I C -2.393 173.777 176.117 0.089 0.000 1.074 138 I CA -1.898 59.489 61.300 0.144 0.000 1.124 138 I CB 2.044 40.086 38.000 0.070 0.000 1.225 138 I HN 0.458 nan 8.210 nan 0.000 0.482 139 P HA 0.096 nan 4.420 nan 0.000 0.271 139 P C 0.499 177.841 177.300 0.071 0.000 1.216 139 P CA 0.048 63.204 63.100 0.092 0.000 0.776 139 P CB 1.208 32.983 31.700 0.124 0.000 0.881 140 T N -2.488 112.101 114.554 0.060 0.000 3.040 140 T HA 0.165 4.515 4.350 0.000 0.000 0.266 140 T C 0.564 175.294 174.700 0.051 0.000 1.005 140 T CA -0.042 62.084 62.100 0.043 0.000 0.906 140 T CB -0.465 68.417 68.868 0.022 0.000 1.082 140 T HN 0.549 nan 8.240 nan 0.000 0.531 141 T N -0.695 113.901 114.554 0.070 0.000 2.916 141 T HA 0.772 5.122 4.350 0.000 0.000 0.292 141 T C -0.462 174.296 174.700 0.097 0.000 1.055 141 T CA -0.719 61.426 62.100 0.075 0.000 1.009 141 T CB 1.947 70.862 68.868 0.078 0.000 1.118 141 T HN 0.249 nan 8.240 nan 0.000 0.497 142 A N 0.558 123.432 122.820 0.089 0.000 3.079 142 A HA 0.753 5.074 4.320 0.000 0.000 0.315 142 A C 1.008 178.656 177.584 0.108 0.000 1.334 142 A CA -0.048 52.053 52.037 0.106 0.000 1.048 142 A CB -0.873 18.178 19.000 0.085 0.000 1.156 142 A HN 1.452 nan 8.150 nan 0.000 0.523 143 G N -0.480 108.407 108.800 0.145 0.000 3.755 143 G HA2 0.017 3.978 3.960 0.000 0.000 0.180 143 G HA3 0.017 3.978 3.960 0.000 0.000 0.180 143 G C 1.227 176.293 174.900 0.276 0.000 1.374 143 G CA 0.981 46.170 45.100 0.148 0.000 0.860 143 G HN 0.829 nan 8.290 nan 0.000 0.743 144 T N -1.328 113.416 114.554 0.317 0.000 3.054 144 T HA 0.421 4.771 4.350 0.000 0.000 0.259 144 T C 1.914 176.866 174.700 0.420 0.000 1.092 144 T CA 1.682 64.065 62.100 0.472 0.000 1.121 144 T CB 0.049 69.112 68.868 0.325 0.000 0.912 144 T HN 1.756 nan 8.240 nan 0.000 0.489 145 A N 0.569 123.567 122.820 0.297 0.000 2.847 145 A HA -0.122 4.198 4.320 0.000 0.000 0.263 145 A C 1.916 179.547 177.584 0.079 0.000 1.391 145 A CA 1.360 53.503 52.037 0.177 0.000 0.866 145 A CB -2.380 16.715 19.000 0.159 0.000 1.057 145 A HN 1.539 nan 8.150 nan 0.000 0.673 146 A N 0.272 123.167 122.820 0.125 0.000 2.084 146 A HA -0.108 4.212 4.320 0.000 0.000 0.221 146 A C 1.861 179.472 177.584 0.045 0.000 1.161 146 A CA 1.914 53.999 52.037 0.081 0.000 0.653 146 A CB -0.429 18.628 19.000 0.096 0.000 0.802 146 A HN 1.212 nan 8.150 nan 0.000 0.457 147 E N -0.396 119.846 120.200 0.070 0.000 2.338 147 E HA -0.075 4.275 4.350 0.000 0.000 0.197 147 E C 1.459 178.081 176.600 0.037 0.000 1.007 147 E CA 1.535 57.982 56.400 0.079 0.000 0.849 147 E CB -0.366 29.422 29.700 0.148 0.000 0.774 147 E HN 0.449 nan 8.360 nan 0.000 0.506 148 V N 1.405 121.276 119.914 -0.071 0.000 3.548 148 V HA 0.049 4.169 4.120 0.000 0.000 0.279 148 V C 0.730 176.688 176.094 -0.226 0.000 1.446 148 V CA 0.840 63.030 62.300 -0.183 0.000 1.023 148 V CB 0.586 32.090 31.823 -0.531 0.000 0.820 148 V HN 0.432 nan 8.190 nan 0.000 0.438 149 T N -0.793 113.625 114.554 -0.225 0.000 2.847 149 T HA 0.372 4.722 4.350 0.000 0.000 0.279 149 T C 0.911 175.538 174.700 -0.122 0.000 0.984 149 T CA 0.179 62.117 62.100 -0.270 0.000 0.988 149 T CB 1.304 69.962 68.868 -0.350 0.000 1.040 149 T HN 0.429 nan 8.240 nan 0.000 0.528 150 I N -1.563 118.942 120.570 -0.108 0.000 3.891 150 I HA 0.393 4.563 4.170 0.000 0.000 0.331 150 I C -0.349 175.780 176.117 0.020 0.000 1.406 150 I CA -0.940 60.344 61.300 -0.027 0.000 1.139 150 I CB -0.408 37.566 38.000 -0.043 0.000 1.056 150 I HN 0.313 nan 8.210 nan 0.000 0.399 151 N N 1.921 120.632 118.700 0.019 0.000 2.402 151 N HA 0.546 5.286 4.740 0.000 0.000 0.294 151 N C -1.262 174.333 175.510 0.143 0.000 1.203 151 N CA -0.327 52.734 53.050 0.019 0.000 0.838 151 N CB 1.801 40.292 38.487 0.007 0.000 1.306 151 N HN 0.312 nan 8.380 nan 0.000 0.510 152 Y N -3.333 116.947 120.300 -0.033 0.000 2.521 152 Y HA 0.596 5.146 4.550 0.000 0.000 0.332 152 Y C -1.536 174.288 175.900 -0.127 0.000 1.121 152 Y CA -1.250 56.812 58.100 -0.064 0.000 1.037 152 Y CB 0.731 39.155 38.460 -0.059 0.000 1.330 152 Y HN 0.232 nan 8.280 nan 0.000 0.452 153 V N 5.684 125.555 119.914 -0.072 0.000 2.448 153 V HA 0.706 4.826 4.120 0.000 0.000 0.295 153 V C -1.309 174.581 176.094 -0.340 0.000 1.025 153 V CA -0.707 61.410 62.300 -0.305 0.000 0.859 153 V CB 1.230 32.824 31.823 -0.382 0.000 0.988 153 V HN 0.725 nan 8.190 nan 0.000 0.431 154 I N 4.649 124.800 120.570 -0.698 0.000 2.603 154 I HA 0.469 4.639 4.170 0.000 0.000 0.300 154 I C 0.350 176.027 176.117 -0.734 0.000 1.017 154 I CA -0.344 60.559 61.300 -0.661 0.000 1.098 154 I CB 2.141 39.760 38.000 -0.635 0.000 1.279 154 I HN 0.504 nan 8.210 nan 0.000 0.437 155 T N 3.349 117.739 114.554 -0.272 0.000 2.744 155 T HA 0.133 4.483 4.350 0.000 0.000 0.291 155 T C -0.119 174.646 174.700 0.108 0.000 0.957 155 T CA -0.290 61.763 62.100 -0.078 0.000 1.002 155 T CB 0.597 69.452 68.868 -0.022 0.000 0.919 155 T HN 0.378 nan 8.240 nan 0.000 0.468 156 D N 3.032 123.592 120.400 0.267 0.000 2.441 156 D HA 0.109 4.749 4.640 0.000 0.000 0.221 156 D C 1.036 177.413 176.300 0.129 0.000 1.156 156 D CA -0.230 53.941 54.000 0.285 0.000 0.896 156 D CB 0.727 41.714 40.800 0.311 0.000 1.028 156 D HN 0.538 nan 8.370 nan 0.000 0.509 157 E N 2.252 122.503 120.200 0.085 0.000 2.106 157 E HA -0.176 4.174 4.350 0.000 0.000 0.192 157 E C 1.296 177.902 176.600 0.010 0.000 0.984 157 E CA 0.630 57.049 56.400 0.032 0.000 0.806 157 E CB 0.345 30.061 29.700 0.026 0.000 0.750 157 E HN 0.611 nan 8.360 nan 0.000 0.458 158 E N 1.085 121.299 120.200 0.024 0.000 2.077 158 E HA -0.170 4.180 4.350 0.000 0.000 0.193 158 E C 1.278 177.875 176.600 -0.004 0.000 0.989 158 E CA 1.064 57.468 56.400 0.006 0.000 0.800 158 E CB 0.210 29.918 29.700 0.013 0.000 0.746 158 E HN 0.037 nan 8.360 nan 0.000 0.452 159 K N -0.074 120.335 120.400 0.015 0.000 2.387 159 K HA 0.133 4.453 4.320 0.000 0.000 0.198 159 K C -0.104 176.505 176.600 0.015 0.000 1.022 159 K CA -0.205 56.090 56.287 0.014 0.000 1.128 159 K CB 0.418 32.934 32.500 0.027 0.000 0.853 159 K HN -0.001 nan 8.250 nan 0.000 0.523 160 R N 2.064 122.559 120.500 -0.008 0.000 3.127 160 R HA -0.213 4.128 4.340 0.000 0.000 0.247 160 R C -1.345 174.999 176.300 0.072 0.000 0.896 160 R CA 0.692 56.761 56.100 -0.051 0.000 0.624 160 R CB -1.179 28.973 30.300 -0.248 0.000 1.154 160 R HN 0.429 nan 8.270 nan 0.000 0.474 161 R N 0.214 120.791 120.500 0.129 0.000 2.604 161 R HA 0.329 4.669 4.340 0.000 0.000 0.261 161 R C -1.449 174.962 176.300 0.184 0.000 1.080 161 R CA -1.279 54.932 56.100 0.185 0.000 0.917 161 R CB 1.072 31.484 30.300 0.187 0.000 1.252 161 R HN -0.006 nan 8.270 nan 0.000 0.456 162 K N 2.811 123.282 120.400 0.119 0.000 2.258 162 K HA 0.292 4.612 4.320 0.000 0.000 0.284 162 K C -0.801 175.800 176.600 0.001 0.000 1.051 162 K CA -0.450 55.817 56.287 -0.034 0.000 0.923 162 K CB 0.762 33.184 32.500 -0.129 0.000 1.046 162 K HN 0.498 nan 8.250 nan 0.000 0.474 163 F N -0.324 119.580 119.950 -0.076 0.000 2.467 163 F HA 0.443 4.970 4.527 0.000 0.000 0.336 163 F C -0.347 175.368 175.800 -0.143 0.000 1.123 163 F CA -1.483 56.470 58.000 -0.079 0.000 0.964 163 F CB 0.647 39.623 39.000 -0.041 0.000 1.136 163 F HN -0.007 nan 8.300 nan 0.000 0.447 164 V N 3.009 122.905 119.914 -0.031 0.000 2.498 164 V HA 0.234 4.354 4.120 0.000 0.000 0.279 164 V C -0.085 175.939 176.094 -0.116 0.000 1.048 164 V CA -0.518 61.705 62.300 -0.128 0.000 0.967 164 V CB 0.816 32.620 31.823 -0.031 0.000 0.988 164 V HN 1.040 nan 8.190 nan 0.000 0.473 165 C N 5.124 124.213 119.300 -0.352 0.000 2.322 165 C HA 0.678 5.138 4.460 0.000 0.000 0.324 165 C C 0.133 174.867 174.990 -0.426 0.000 1.284 165 C CA -0.790 57.937 59.018 -0.485 0.000 1.606 165 C CB 0.840 27.940 27.740 -1.067 0.000 2.251 165 C HN 0.643 nan 8.230 nan 0.000 0.502 166 V N 3.429 123.210 119.914 -0.221 0.000 2.378 166 V HA 0.597 4.717 4.120 0.000 0.000 0.288 166 V C -0.764 175.278 176.094 -0.087 0.000 1.016 166 V CA 0.091 62.319 62.300 -0.120 0.000 0.840 166 V CB 1.453 33.238 31.823 -0.063 0.000 0.994 166 V HN 0.909 nan 8.190 nan 0.000 0.431 167 D N 5.758 126.135 120.400 -0.039 0.000 2.738 167 D HA 0.372 5.012 4.640 0.000 0.000 0.218 167 D C -2.370 173.927 176.300 -0.004 0.000 1.345 167 D CA -1.450 52.543 54.000 -0.011 0.000 0.943 167 D CB 3.243 44.071 40.800 0.046 0.000 1.514 167 D HN 0.117 nan 8.370 nan 0.000 0.585 168 P HA -0.101 nan 4.420 nan 0.000 0.221 168 P C 0.976 178.245 177.300 -0.053 0.000 1.145 168 P CA 0.819 63.862 63.100 -0.095 0.000 0.795 168 P CB 0.151 31.751 31.700 -0.166 0.000 0.775 169 H N -0.406 118.673 119.070 0.015 0.000 2.546 169 H HA -0.066 4.490 4.556 0.000 0.000 0.277 169 H C 0.948 176.286 175.328 0.016 0.000 1.004 169 H CA 1.466 57.524 56.048 0.017 0.000 1.231 169 H CB -0.497 29.275 29.762 0.017 0.000 1.382 169 H HN 0.368 nan 8.280 nan 0.000 0.580 170 D N -0.484 120.000 120.400 0.139 0.000 2.349 170 D HA -0.014 4.627 4.640 0.000 0.000 0.214 170 D C 0.700 177.025 176.300 0.043 0.000 1.063 170 D CA -0.366 53.681 54.000 0.078 0.000 0.847 170 D CB -0.373 40.501 40.800 0.123 0.000 0.933 170 D HN 0.044 nan 8.370 nan 0.000 0.513 171 I N 1.386 121.982 120.570 0.044 0.000 2.668 171 I HA 0.166 4.336 4.170 0.000 0.000 0.285 171 I C -2.273 173.860 176.117 0.027 0.000 1.168 171 I CA -2.291 59.022 61.300 0.022 0.000 1.424 171 I CB 0.393 38.399 38.000 0.010 0.000 1.377 171 I HN -0.162 nan 8.210 nan 0.000 0.560 172 P HA 0.054 nan 4.420 nan 0.000 0.268 172 P C -0.144 177.182 177.300 0.044 0.000 1.205 172 P CA -0.158 62.964 63.100 0.036 0.000 0.771 172 P CB 0.502 32.226 31.700 0.040 0.000 0.858 173 Q N 0.851 120.692 119.800 0.067 0.000 2.172 173 Q HA 0.044 4.384 4.340 0.000 0.000 0.200 173 Q C 0.276 176.302 176.000 0.043 0.000 0.964 173 Q CA 1.193 57.041 55.803 0.074 0.000 0.855 173 Q CB 0.040 28.853 28.738 0.125 0.000 0.918 173 Q HN 0.275 nan 8.270 nan 0.000 0.444 174 V N -0.366 119.565 119.914 0.029 0.000 2.808 174 V HA 0.722 4.842 4.120 0.000 0.000 0.308 174 V C -1.058 174.913 176.094 -0.205 0.000 1.099 174 V CA -1.049 61.184 62.300 -0.113 0.000 0.920 174 V CB 1.876 33.635 31.823 -0.106 0.000 1.014 174 V HN 0.074 nan 8.190 nan 0.000 0.425 175 A N 3.699 126.300 122.820 -0.366 0.000 2.365 175 A HA 0.961 5.281 4.320 0.000 0.000 0.318 175 A C -1.363 175.867 177.584 -0.590 0.000 1.091 175 A CA -0.373 51.495 52.037 -0.282 0.000 0.763 175 A CB 1.019 19.974 19.000 -0.075 0.000 1.248 175 A HN 0.669 nan 8.150 nan 0.000 0.442 176 F N 1.991 121.908 119.950 -0.055 0.000 2.434 176 F HA 0.461 4.988 4.527 0.000 0.000 0.355 176 F C -0.415 175.313 175.800 -0.120 0.000 1.115 176 F CA -0.365 57.588 58.000 -0.077 0.000 1.010 176 F CB 1.589 40.568 39.000 -0.034 0.000 1.234 176 F HN 0.272 nan 8.300 nan 0.000 0.439 177 I N 3.018 123.511 120.570 -0.128 0.000 2.313 177 I HA 0.205 4.375 4.170 0.000 0.000 0.286 177 I C -0.461 175.672 176.117 0.027 0.000 1.091 177 I CA -0.095 61.153 61.300 -0.086 0.000 1.216 177 I CB 0.270 38.110 38.000 -0.266 0.000 1.434 177 I HN 0.370 nan 8.210 nan 0.000 0.487 178 D N 4.471 124.910 120.400 0.065 0.000 2.440 178 D HA 0.436 5.076 4.640 0.000 0.000 0.239 178 D C 0.982 177.315 176.300 0.055 0.000 1.084 178 D CA -0.376 53.663 54.000 0.066 0.000 0.843 178 D CB 2.002 42.832 40.800 0.050 0.000 1.097 178 D HN 0.475 nan 8.370 nan 0.000 0.531 179 A N 4.086 126.942 122.820 0.060 0.000 2.076 179 A HA -0.116 4.204 4.320 0.000 0.000 0.220 179 A C 0.953 178.557 177.584 0.033 0.000 1.160 179 A CA 0.838 52.906 52.037 0.051 0.000 0.653 179 A CB -0.183 18.849 19.000 0.053 0.000 0.801 179 A HN 0.544 nan 8.150 nan 0.000 0.455 187 P HA -0.240 nan 4.420 nan 0.000 0.216 187 P C 1.106 178.403 177.300 -0.005 0.000 1.154 187 P CA 2.085 65.184 63.100 -0.003 0.000 0.865 187 P CB -0.012 31.686 31.700 -0.005 0.000 0.789 188 A N -1.371 121.446 122.820 -0.006 0.000 1.972 188 A HA -0.162 4.158 4.320 0.000 0.000 0.219 188 A C 2.123 179.703 177.584 -0.006 0.000 1.169 188 A CA 1.301 53.332 52.037 -0.009 0.000 0.635 188 A CB -1.471 17.524 19.000 -0.010 0.000 0.810 188 A HN 0.137 nan 8.150 nan 0.000 0.446 189 L N -0.421 120.802 121.223 0.001 0.000 2.131 189 L HA -0.036 4.304 4.340 0.000 0.000 0.206 189 L C 2.266 179.142 176.870 0.009 0.000 1.087 189 L CA 1.793 56.638 54.840 0.008 0.000 0.767 189 L CB -0.318 41.749 42.059 0.014 0.000 0.917 189 L HN 0.292 nan 8.230 nan 0.000 0.441 190 K N -0.817 119.587 120.400 0.007 0.000 2.097 190 K HA -0.140 4.180 4.320 0.000 0.000 0.206 190 K C 2.063 178.662 176.600 -0.000 0.000 1.049 190 K CA 1.295 57.587 56.287 0.009 0.000 0.933 190 K CB -0.328 32.177 32.500 0.008 0.000 0.717 190 K HN 0.413 nan 8.250 nan 0.000 0.442 191 A N 1.585 124.399 122.820 -0.009 0.000 1.873 191 A HA -0.095 4.225 4.320 0.000 0.000 0.215 191 A C 2.401 179.965 177.584 -0.032 0.000 1.186 191 A CA 1.805 53.829 52.037 -0.022 0.000 0.616 191 A CB -0.727 18.258 19.000 -0.025 0.000 0.823 191 A HN 0.321 nan 8.150 nan 0.000 0.442 192 A N -0.247 122.557 122.820 -0.028 0.000 1.877 192 A HA -0.113 4.207 4.320 0.000 0.000 0.216 192 A C 2.461 180.020 177.584 -0.041 0.000 1.186 192 A CA 2.686 54.699 52.037 -0.039 0.000 0.620 192 A CB -1.482 17.505 19.000 -0.022 0.000 0.822 192 A HN 0.796 nan 8.150 nan 0.000 0.443 193 T N -2.871 111.679 114.554 -0.007 0.000 2.915 193 T HA 0.083 4.433 4.350 0.000 0.000 0.269 193 T C 1.811 176.505 174.700 -0.010 0.000 1.071 193 T CA 1.468 63.575 62.100 0.011 0.000 1.132 193 T CB -0.626 68.272 68.868 0.050 0.000 0.878 193 T HN 0.401 nan 8.240 nan 0.000 0.479 194 G N 1.053 109.844 108.800 -0.016 0.000 2.402 194 G HA2 -0.073 3.887 3.960 0.000 0.000 0.216 194 G HA3 -0.073 3.887 3.960 0.000 0.000 0.216 194 G C 1.576 176.440 174.900 -0.060 0.000 1.162 194 G CA 0.783 45.872 45.100 -0.020 0.000 0.777 194 G HN 0.488 nan 8.290 nan 0.000 0.539 195 V N 1.223 121.086 119.914 -0.086 0.000 2.667 195 V HA -0.093 4.027 4.120 0.000 0.000 0.252 195 V C 2.397 178.377 176.094 -0.190 0.000 1.065 195 V CA 1.906 64.131 62.300 -0.125 0.000 1.083 195 V CB -0.018 31.730 31.823 -0.126 0.000 0.692 195 V HN 0.420 nan 8.190 nan 0.000 0.468 196 D N 1.044 121.317 120.400 -0.211 0.000 2.117 196 D HA -0.150 4.490 4.640 0.000 0.000 0.197 196 D C 2.149 178.135 176.300 -0.524 0.000 0.987 196 D CA 1.667 55.453 54.000 -0.356 0.000 0.829 196 D CB -0.072 40.595 40.800 -0.221 0.000 0.961 196 D HN 0.338 nan 8.370 nan 0.000 0.460 197 A N 0.120 122.779 122.820 -0.268 0.000 1.902 197 A HA -0.101 4.219 4.320 0.000 0.000 0.217 197 A C 2.224 179.756 177.584 -0.087 0.000 1.181 197 A CA 1.497 53.465 52.037 -0.116 0.000 0.623 197 A CB -0.989 18.039 19.000 0.046 0.000 0.818 197 A HN 0.391 nan 8.150 nan 0.000 0.443 198 L N -0.208 120.953 121.223 -0.103 0.000 2.083 198 L HA -0.113 4.227 4.340 0.000 0.000 0.209 198 L C 2.428 179.231 176.870 -0.112 0.000 1.083 198 L CA 2.743 57.531 54.840 -0.087 0.000 0.752 198 L CB -0.965 41.034 42.059 -0.100 0.000 0.899 198 L HN 0.370 nan 8.230 nan 0.000 0.433 199 T N -1.500 112.955 114.554 -0.165 0.000 2.746 199 T HA -0.201 4.149 4.350 0.000 0.000 0.267 199 T C 1.647 176.293 174.700 -0.091 0.000 1.039 199 T CA 1.802 63.824 62.100 -0.130 0.000 1.142 199 T CB -0.519 68.267 68.868 -0.136 0.000 0.866 199 T HN 0.586 nan 8.240 nan 0.000 0.444 200 H N 0.702 119.664 119.070 -0.180 0.000 2.319 200 H HA -0.001 4.555 4.556 0.000 0.000 0.299 200 H C 2.607 177.783 175.328 -0.253 0.000 1.092 200 H CA 0.909 56.682 56.048 -0.459 0.000 1.302 200 H CB -0.091 29.354 29.762 -0.529 0.000 1.373 200 H HN 0.379 nan 8.280 nan 0.000 0.497 201 A N 0.844 123.691 122.820 0.045 0.000 1.898 201 A HA -0.110 4.210 4.320 0.000 0.000 0.216 201 A C 2.384 179.892 177.584 -0.127 0.000 1.181 201 A CA 1.187 53.241 52.037 0.028 0.000 0.620 201 A CB -0.502 18.548 19.000 0.084 0.000 0.819 201 A HN 0.305 nan 8.150 nan 0.000 0.442 202 I N -0.566 119.950 120.570 -0.090 0.000 2.233 202 I HA -0.201 3.969 4.170 0.000 0.000 0.243 202 I C 2.491 178.589 176.117 -0.032 0.000 1.093 202 I CA 1.314 62.582 61.300 -0.052 0.000 1.380 202 I CB -0.438 37.509 38.000 -0.088 0.000 1.067 202 I HN 0.409 nan 8.210 nan 0.000 0.413 203 E N 0.839 120.992 120.200 -0.079 0.000 2.106 203 E HA -0.157 4.193 4.350 0.000 0.000 0.192 203 E C 2.267 178.802 176.600 -0.110 0.000 0.984 203 E CA 1.282 57.644 56.400 -0.062 0.000 0.806 203 E CB -0.303 29.353 29.700 -0.073 0.000 0.750 203 E HN 0.582 nan 8.360 nan 0.000 0.458 204 G N 0.503 109.135 108.800 -0.280 0.000 2.422 204 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 204 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 204 G C 1.379 176.046 174.900 -0.389 0.000 1.140 204 G CA 0.483 45.303 45.100 -0.466 0.000 0.775 204 G HN 0.232 nan 8.290 nan 0.000 0.545 205 Y N 1.819 121.839 120.300 -0.468 0.000 2.242 205 Y HA -0.017 4.533 4.550 0.000 0.000 0.291 205 Y C 2.354 178.263 175.900 0.015 0.000 1.137 205 Y CA 1.172 59.219 58.100 -0.089 0.000 1.181 205 Y CB 0.007 38.452 38.460 -0.027 0.000 0.989 205 Y HN 0.337 nan 8.280 nan 0.000 0.527 206 I N -3.039 117.551 120.570 0.033 0.000 4.018 206 I HA 0.230 4.401 4.170 0.000 0.000 0.337 206 I C 0.784 176.908 176.117 0.013 0.000 1.327 206 I CA -0.011 61.286 61.300 -0.005 0.000 1.100 206 I CB -0.399 37.662 38.000 0.101 0.000 1.025 206 I HN -0.099 nan 8.210 nan 0.000 0.396 207 T N 1.188 115.755 114.554 0.022 0.000 2.903 207 T HA 0.144 4.494 4.350 0.000 0.000 0.314 207 T C 1.379 176.108 174.700 0.049 0.000 1.078 207 T CA 0.175 62.299 62.100 0.039 0.000 1.114 207 T CB 0.862 69.764 68.868 0.056 0.000 0.987 207 T HN 0.392 nan 8.240 nan 0.000 0.548 208 R N 2.322 122.849 120.500 0.045 0.000 2.103 208 R HA -0.108 4.232 4.340 0.000 0.000 0.242 208 R C 2.329 178.668 176.300 0.066 0.000 1.142 208 R CA 1.633 57.761 56.100 0.046 0.000 0.960 208 R CB -0.555 29.765 30.300 0.035 0.000 0.858 208 R HN 0.752 nan 8.270 nan 0.000 0.439 209 G N 0.183 109.036 108.800 0.089 0.000 2.920 209 G HA2 0.170 4.130 3.960 0.000 0.000 0.208 209 G HA3 0.170 4.130 3.960 0.000 0.000 0.208 209 G C 0.228 175.257 174.900 0.215 0.000 1.159 209 G CA 0.180 45.353 45.100 0.122 0.000 0.784 209 G HN 0.374 nan 8.290 nan 0.000 0.535 210 A N 0.924 123.856 122.820 0.186 0.000 2.561 210 A HA 0.471 4.792 4.320 0.000 0.000 0.234 210 A C 0.323 178.086 177.584 0.297 0.000 1.055 210 A CA 0.139 52.306 52.037 0.216 0.000 0.756 210 A CB 0.043 19.100 19.000 0.095 0.000 0.986 210 A HN 0.667 nan 8.150 nan 0.000 0.505 211 W N -0.790 120.536 121.300 0.042 0.000 3.039 211 W HA 0.603 5.264 4.660 0.001 0.000 0.354 211 W C 0.579 177.118 176.519 0.033 0.000 1.206 211 W CA -0.433 56.926 57.345 0.023 0.000 1.134 211 W CB 0.862 30.331 29.460 0.015 0.000 1.493 211 W HN 0.889 nan 8.180 nan 0.000 0.591 212 A N 0.839 123.732 122.820 0.122 0.000 1.896 212 A HA -0.284 4.036 4.320 0.000 0.000 0.220 212 A C 1.908 179.242 177.584 -0.416 0.000 1.206 212 A CA 3.283 55.267 52.037 -0.089 0.000 0.647 212 A CB -0.968 18.075 19.000 0.072 0.000 0.828 212 A HN 0.647 nan 8.150 nan 0.000 0.455 213 L N 0.190 120.807 121.223 -1.010 0.000 2.046 213 L HA -0.117 4.223 4.340 0.000 0.000 0.208 213 L C 2.801 179.238 176.870 -0.722 0.000 1.077 213 L CA 3.068 57.354 54.840 -0.923 0.000 0.747 213 L CB -1.003 40.330 42.059 -1.210 0.000 0.896 213 L HN 0.632 nan 8.230 nan 0.000 0.432 214 T N -4.729 109.288 114.554 -0.895 0.000 2.904 214 T HA -0.119 4.231 4.350 0.000 0.000 0.267 214 T C 1.658 176.230 174.700 -0.215 0.000 1.059 214 T CA 1.049 62.842 62.100 -0.512 0.000 1.137 214 T CB -0.530 68.146 68.868 -0.321 0.000 0.879 214 T HN 0.255 nan 8.240 nan 0.000 0.467 215 D N 2.026 122.376 120.400 -0.083 0.000 2.117 215 D HA 0.069 4.709 4.640 0.000 0.000 0.197 215 D C 2.462 178.857 176.300 0.158 0.000 0.987 215 D CA 1.456 55.590 54.000 0.224 0.000 0.829 215 D CB -0.657 40.227 40.800 0.139 0.000 0.961 215 D HN 0.563 nan 8.370 nan 0.000 0.460 216 A N 0.404 123.204 122.820 -0.033 0.000 1.902 216 A HA -0.115 4.205 4.320 0.000 0.000 0.217 216 A C 2.373 179.905 177.584 -0.088 0.000 1.181 216 A CA 0.936 52.940 52.037 -0.056 0.000 0.623 216 A CB -0.719 18.219 19.000 -0.102 0.000 0.818 216 A HN 0.210 nan 8.150 nan 0.000 0.443 217 L N -1.723 119.402 121.223 -0.163 0.000 2.027 217 L HA -0.184 4.156 4.340 0.000 0.000 0.206 217 L C 2.571 179.370 176.870 -0.118 0.000 1.074 217 L CA 1.737 56.468 54.840 -0.182 0.000 0.745 217 L CB -0.816 41.065 42.059 -0.297 0.000 0.898 217 L HN 0.511 nan 8.230 nan 0.000 0.433 218 H N -1.025 118.034 119.070 -0.019 0.000 2.353 218 H HA -0.196 4.360 4.556 0.000 0.000 0.300 218 H C 2.113 177.322 175.328 -0.198 0.000 1.090 218 H CA 1.399 57.430 56.048 -0.030 0.000 1.327 218 H CB 0.188 30.010 29.762 0.100 0.000 1.383 218 H HN 0.157 nan 8.280 nan 0.000 0.508 219 I N 0.999 121.452 120.570 -0.195 0.000 2.546 219 I HA -0.157 4.013 4.170 0.000 0.000 0.255 219 I C 2.090 178.105 176.117 -0.169 0.000 1.163 219 I CA 1.198 62.273 61.300 -0.373 0.000 1.457 219 I CB -0.059 37.696 38.000 -0.408 0.000 1.092 219 I HN -0.011 nan 8.210 nan 0.000 0.434 220 K N 1.245 121.587 120.400 -0.096 0.000 2.062 220 K HA 0.060 4.380 4.320 0.000 0.000 0.205 220 K C 2.048 178.623 176.600 -0.042 0.000 1.051 220 K CA 1.651 57.900 56.287 -0.064 0.000 0.941 220 K CB -0.668 31.799 32.500 -0.055 0.000 0.719 220 K HN 0.280 nan 8.250 nan 0.000 0.440 221 A N 0.942 123.752 122.820 -0.016 0.000 1.902 221 A HA -0.108 4.212 4.320 0.000 0.000 0.217 221 A C 2.286 179.870 177.584 0.000 0.000 1.181 221 A CA 1.787 53.840 52.037 0.026 0.000 0.623 221 A CB -0.730 18.327 19.000 0.094 0.000 0.818 221 A HN 0.351 nan 8.150 nan 0.000 0.443 222 I N -0.626 119.919 120.570 -0.043 0.000 2.208 222 I HA -0.285 3.885 4.170 0.000 0.000 0.245 222 I C 2.597 178.675 176.117 -0.065 0.000 1.097 222 I CA 1.905 63.161 61.300 -0.073 0.000 1.363 222 I CB -0.363 37.550 38.000 -0.146 0.000 1.051 222 I HN 0.572 nan 8.210 nan 0.000 0.413 223 E N 1.577 121.736 120.200 -0.069 0.000 2.051 223 E HA -0.229 4.121 4.350 0.000 0.000 0.192 223 E C 2.325 178.906 176.600 -0.032 0.000 0.991 223 E CA 1.434 57.803 56.400 -0.052 0.000 0.799 223 E CB -0.034 29.634 29.700 -0.053 0.000 0.748 223 E HN 0.457 nan 8.360 nan 0.000 0.449 224 I N 0.720 121.277 120.570 -0.022 0.000 2.179 224 I HA -0.283 3.887 4.170 0.000 0.000 0.242 224 I C 2.446 178.563 176.117 -0.001 0.000 1.088 224 I CA 1.024 62.319 61.300 -0.007 0.000 1.357 224 I CB -0.246 37.758 38.000 0.006 0.000 1.051 224 I HN 0.207 nan 8.210 nan 0.000 0.409 225 I N 0.861 121.431 120.570 0.000 0.000 2.142 225 I HA -0.276 3.894 4.170 0.000 0.000 0.240 225 I C 2.790 178.898 176.117 -0.016 0.000 1.078 225 I CA 1.450 62.749 61.300 -0.000 0.000 1.343 225 I CB -0.530 37.470 38.000 0.000 0.000 1.046 225 I HN 0.167 nan 8.210 nan 0.000 0.405 226 A N 0.707 123.509 122.820 -0.030 0.000 2.019 226 A HA -0.116 4.204 4.320 0.000 0.000 0.219 226 A C 2.337 179.905 177.584 -0.027 0.000 1.164 226 A CA 1.886 53.901 52.037 -0.036 0.000 0.644 226 A CB -1.224 17.747 19.000 -0.048 0.000 0.805 226 A HN 0.507 nan 8.150 nan 0.000 0.449 227 G N -1.758 107.029 108.800 -0.021 0.000 2.551 227 G HA2 0.269 4.229 3.960 0.000 0.000 0.216 227 G HA3 0.269 4.229 3.960 0.000 0.000 0.216 227 G C 1.249 176.144 174.900 -0.010 0.000 1.137 227 G CA 1.015 46.105 45.100 -0.016 0.000 0.798 227 G HN 0.769 nan 8.290 nan 0.000 0.536 228 A N -0.318 122.499 122.820 -0.006 0.000 2.259 228 A HA 0.452 4.772 4.320 0.000 0.000 0.213 228 A C 1.942 179.526 177.584 -0.000 0.000 1.209 228 A CA 0.214 52.251 52.037 0.000 0.000 0.910 228 A CB -0.051 18.954 19.000 0.008 0.000 0.946 228 A HN 0.240 nan 8.150 nan 0.000 0.497 229 L N 0.772 121.992 121.223 -0.005 0.000 2.012 229 L HA -0.150 4.190 4.340 0.000 0.000 0.210 229 L C 2.360 179.225 176.870 -0.008 0.000 1.073 229 L CA 2.046 56.882 54.840 -0.007 0.000 0.748 229 L CB -0.614 41.435 42.059 -0.017 0.000 0.891 229 L HN 0.382 nan 8.230 nan 0.000 0.431 230 R N -0.939 119.554 120.500 -0.011 0.000 2.091 230 R HA -0.121 4.219 4.340 0.000 0.000 0.238 230 R C 2.193 178.489 176.300 -0.007 0.000 1.136 230 R CA 1.257 57.351 56.100 -0.011 0.000 0.959 230 R CB -1.033 29.259 30.300 -0.012 0.000 0.856 230 R HN 0.579 nan 8.270 nan 0.000 0.437 231 G N -0.237 108.560 108.800 -0.004 0.000 2.422 231 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 231 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 231 G C 1.430 176.331 174.900 0.001 0.000 1.146 231 G CA 0.846 45.945 45.100 -0.002 0.000 0.769 231 G HN 0.321 nan 8.290 nan 0.000 0.547 232 S N -0.424 115.278 115.700 0.003 0.000 2.371 232 S HA -0.070 4.400 4.470 0.000 0.000 0.224 232 S C 2.502 177.105 174.600 0.004 0.000 1.029 232 S CA 1.275 59.480 58.200 0.007 0.000 0.978 232 S CB -0.244 62.963 63.200 0.013 0.000 0.833 232 S HN 0.105 nan 8.310 nan 0.000 0.466 233 V N 2.149 122.063 119.914 0.000 0.000 2.490 233 V HA -0.123 3.998 4.120 0.000 0.000 0.250 233 V C 2.706 178.799 176.094 -0.003 0.000 1.061 233 V CA 1.690 63.988 62.300 -0.003 0.000 1.064 233 V CB -1.174 30.644 31.823 -0.008 0.000 0.670 233 V HN 0.600 nan 8.190 nan 0.000 0.461 234 A N -0.766 122.053 122.820 -0.003 0.000 2.119 234 A HA 0.307 4.627 4.320 0.000 0.000 0.217 234 A C 2.022 179.606 177.584 -0.001 0.000 1.153 234 A CA 1.348 53.383 52.037 -0.003 0.000 0.692 234 A CB -0.375 18.623 19.000 -0.003 0.000 0.799 234 A HN 1.208 nan 8.150 nan 0.000 0.458 235 G N -0.715 108.086 108.800 0.001 0.000 2.168 235 G HA2 -0.203 3.757 3.960 0.000 0.000 0.197 235 G HA3 -0.203 3.757 3.960 0.000 0.000 0.197 235 G C -0.124 174.779 174.900 0.004 0.000 0.997 235 G CA 0.206 45.308 45.100 0.003 0.000 0.658 235 G HN 0.639 nan 8.290 nan 0.000 0.513 236 D N 0.387 120.789 120.400 0.005 0.000 2.417 236 D HA 0.471 5.111 4.640 0.000 0.000 0.250 236 D C 1.607 177.913 176.300 0.009 0.000 1.166 236 D CA 0.162 54.166 54.000 0.006 0.000 0.881 236 D CB 0.590 41.393 40.800 0.005 0.000 1.164 236 D HN 0.249 nan 8.370 nan 0.000 0.467 237 K N 2.058 122.464 120.400 0.010 0.000 2.026 237 K HA -0.122 4.198 4.320 0.000 0.000 0.208 237 K C 1.239 177.849 176.600 0.017 0.000 1.048 237 K CA 1.380 57.675 56.287 0.013 0.000 0.929 237 K CB 0.106 32.613 32.500 0.012 0.000 0.713 237 K HN 0.491 nan 8.250 nan 0.000 0.439 238 D N 0.282 120.691 120.400 0.015 0.000 2.178 238 D HA -0.116 4.524 4.640 0.000 0.000 0.202 238 D C 1.795 178.106 176.300 0.018 0.000 0.974 238 D CA 1.262 55.271 54.000 0.016 0.000 0.841 238 D CB -0.142 40.665 40.800 0.012 0.000 0.953 238 D HN 0.237 nan 8.370 nan 0.000 0.478 239 A N 0.914 123.743 122.820 0.015 0.000 1.969 239 A HA -0.010 4.310 4.320 0.000 0.000 0.218 239 A C 2.378 179.976 177.584 0.023 0.000 1.169 239 A CA 1.886 53.932 52.037 0.015 0.000 0.635 239 A CB -0.947 18.059 19.000 0.010 0.000 0.810 239 A HN 0.298 nan 8.150 nan 0.000 0.445 240 G N -0.542 108.272 108.800 0.025 0.000 2.422 240 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 240 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 240 G C 1.462 176.388 174.900 0.044 0.000 1.146 240 G CA 1.084 46.203 45.100 0.032 0.000 0.769 240 G HN 0.666 nan 8.290 nan 0.000 0.547 241 E N 0.296 120.521 120.200 0.043 0.000 2.107 241 E HA -0.008 4.342 4.350 0.000 0.000 0.191 241 E C 1.109 177.744 176.600 0.058 0.000 0.982 241 E CA 0.112 56.544 56.400 0.055 0.000 0.809 241 E CB 0.019 29.748 29.700 0.048 0.000 0.756 241 E HN 0.567 nan 8.360 nan 0.000 0.459 245 L N 1.304 122.626 121.223 0.166 0.000 2.044 245 L HA 0.266 4.607 4.340 0.000 0.000 0.205 245 L C 2.251 179.234 176.870 0.188 0.000 1.075 245 L CA 2.968 57.913 54.840 0.175 0.000 0.747 245 L CB -0.921 41.175 42.059 0.062 0.000 0.903 245 L HN 0.412 nan 8.230 nan 0.000 0.435 246 G N -0.535 108.344 108.800 0.131 0.000 2.446 246 G HA2 -0.369 3.591 3.960 0.000 0.000 0.217 246 G HA3 -0.369 3.591 3.960 0.000 0.000 0.217 246 G C 1.341 176.343 174.900 0.171 0.000 1.168 246 G CA 1.017 46.189 45.100 0.119 0.000 0.771 246 G HN 0.646 nan 8.290 nan 0.000 0.551 247 Q N -0.752 119.165 119.800 0.195 0.000 2.167 247 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 247 Q C 2.171 178.347 176.000 0.294 0.000 0.970 247 Q CA 1.583 57.528 55.803 0.236 0.000 0.855 247 Q CB -0.779 28.088 28.738 0.215 0.000 0.911 247 Q HN 0.576 nan 8.270 nan 0.000 0.438 248 Y N 0.703 121.113 120.300 0.183 0.000 2.184 248 Y HA -0.087 4.463 4.550 0.000 0.000 0.290 248 Y C 1.977 177.962 175.900 0.141 0.000 1.129 248 Y CA 1.397 59.608 58.100 0.185 0.000 1.144 248 Y CB -0.010 38.610 38.460 0.267 0.000 0.995 248 Y HN 0.018 nan 8.280 nan 0.000 0.513 249 V N 0.588 120.681 119.914 0.298 0.000 2.407 249 V HA -0.345 3.775 4.120 0.000 0.000 0.248 249 V C 2.624 178.752 176.094 0.058 0.000 1.055 249 V CA 1.673 64.054 62.300 0.136 0.000 1.049 249 V CB -1.527 30.355 31.823 0.098 0.000 0.662 249 V HN 0.583 nan 8.190 nan 0.000 0.455 250 A N 0.247 123.167 122.820 0.167 0.000 1.908 250 A HA 0.041 4.361 4.320 0.000 0.000 0.218 250 A C 1.738 179.522 177.584 0.332 0.000 1.181 250 A CA 1.471 53.698 52.037 0.317 0.000 0.627 250 A CB -1.129 18.103 19.000 0.387 0.000 0.818 250 A HN 0.571 nan 8.150 nan 0.000 0.445 254 F N 2.690 122.825 119.950 0.308 0.000 2.269 254 F HA 0.126 4.653 4.527 0.000 0.000 0.301 254 F C 2.339 178.160 175.800 0.034 0.000 1.082 254 F CA 1.882 60.006 58.000 0.206 0.000 1.360 254 F CB -0.532 38.521 39.000 0.088 0.000 1.041 254 F HN 0.220 nan 8.300 nan 0.000 0.512 255 S N 0.762 116.042 115.700 -0.700 0.000 2.399 255 S HA -0.229 4.241 4.470 0.000 0.000 0.231 255 S C 1.468 175.975 174.600 -0.154 0.000 1.022 255 S CA 1.905 59.803 58.200 -0.504 0.000 0.983 255 S CB -0.831 62.041 63.200 -0.546 0.000 0.803 255 S HN 0.704 nan 8.310 nan 0.000 0.480 256 N N -0.345 118.309 118.700 -0.077 0.000 2.299 256 N HA 0.121 4.861 4.740 0.000 0.000 0.187 256 N C 1.074 176.662 175.510 0.129 0.000 1.099 256 N CA 0.706 53.776 53.050 0.034 0.000 0.867 256 N CB 1.050 39.574 38.487 0.062 0.000 0.974 256 N HN 0.475 nan 8.380 nan 0.000 0.477 257 V N -5.144 114.866 119.914 0.161 0.000 3.368 257 V HA 0.637 4.757 4.120 0.000 0.000 0.255 257 V C 0.787 176.977 176.094 0.160 0.000 1.466 257 V CA 0.154 62.573 62.300 0.198 0.000 1.095 257 V CB 0.164 32.155 31.823 0.280 0.000 0.899 257 V HN 0.133 nan 8.190 nan 0.000 0.440 258 G N 0.022 108.929 108.800 0.180 0.000 2.408 258 G HA2 0.083 4.043 3.960 0.000 0.000 0.682 258 G HA3 0.083 4.043 3.960 0.000 0.000 0.682 258 G C -1.008 173.965 174.900 0.121 0.000 1.303 258 G CA -0.186 45.001 45.100 0.145 0.000 0.966 258 G HN 0.402 nan 8.290 nan 0.000 0.560 259 L N -0.385 120.862 121.223 0.041 0.000 2.879 259 L HA 0.952 5.292 4.340 0.000 0.000 0.223 259 L C 1.427 178.291 176.870 -0.010 0.000 1.917 259 L CA -0.052 54.757 54.840 -0.052 0.000 2.640 259 L CB 0.637 42.564 42.059 -0.219 0.000 2.523 259 L HN 1.554 nan 8.230 nan 0.000 0.644 260 G N -1.075 107.722 108.800 -0.004 0.000 2.510 260 G HA2 0.247 4.207 3.960 0.000 0.000 0.277 260 G HA3 0.247 4.207 3.960 0.000 0.000 0.277 260 G C -0.752 174.159 174.900 0.017 0.000 1.223 260 G CA -0.295 44.815 45.100 0.017 0.000 0.887 260 G HN 0.158 nan 8.290 nan 0.000 0.485 261 L N 0.739 121.964 121.223 0.003 0.000 2.275 261 L HA 0.103 4.443 4.340 0.000 0.000 0.215 261 L C 2.760 179.581 176.870 -0.083 0.000 1.119 261 L CA 1.718 56.532 54.840 -0.044 0.000 0.790 261 L CB -0.351 41.670 42.059 -0.062 0.000 0.919 261 L HN 0.318 nan 8.230 nan 0.000 0.443 262 V N -0.904 118.980 119.914 -0.050 0.000 2.270 262 V HA -0.320 3.800 4.120 0.000 0.000 0.245 262 V C 2.382 178.379 176.094 -0.163 0.000 1.043 262 V CA 2.050 64.288 62.300 -0.104 0.000 1.014 262 V CB -0.883 30.896 31.823 -0.073 0.000 0.645 262 V HN 0.488 nan 8.190 nan 0.000 0.447 263 H N 0.355 119.308 119.070 -0.196 0.000 2.423 263 H HA 0.112 4.668 4.556 0.000 0.000 0.297 263 H C 1.620 176.694 175.328 -0.422 0.000 1.075 263 H CA 0.692 56.549 56.048 -0.318 0.000 1.342 263 H CB -0.747 28.878 29.762 -0.227 0.000 1.395 263 H HN 0.505 nan 8.280 nan 0.000 0.530 267 H N 0.924 120.063 119.070 0.115 0.000 2.352 267 H HA -0.075 4.481 4.556 0.000 0.000 0.299 267 H C -0.771 174.619 175.328 0.103 0.000 1.097 267 H CA 1.704 57.824 56.048 0.120 0.000 1.311 267 H CB -0.531 29.297 29.762 0.111 0.000 1.377 267 H HN 0.402 nan 8.280 nan 0.000 0.504 268 P HA -0.136 nan 4.420 nan 0.000 0.218 268 P C 1.174 178.483 177.300 0.014 0.000 1.149 268 P CA 1.100 64.240 63.100 0.067 0.000 0.817 268 P CB 0.024 31.689 31.700 -0.059 0.000 0.785 269 L N -1.396 119.883 121.223 0.094 0.000 2.093 269 L HA -0.066 4.274 4.340 0.000 0.000 0.208 269 L C 2.603 179.607 176.870 0.225 0.000 1.085 269 L CA 1.744 56.695 54.840 0.185 0.000 0.755 269 L CB -1.551 40.653 42.059 0.242 0.000 0.904 269 L HN 0.077 nan 8.230 nan 0.000 0.435 270 G N -0.375 108.548 108.800 0.205 0.000 2.408 270 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 270 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 270 G C 1.770 176.759 174.900 0.147 0.000 1.150 270 G CA 0.785 45.995 45.100 0.184 0.000 0.776 270 G HN 0.452 nan 8.290 nan 0.000 0.542 271 A N 0.179 123.095 122.820 0.159 0.000 1.897 271 A HA 0.222 4.542 4.320 0.000 0.000 0.215 271 A C 2.134 179.791 177.584 0.122 0.000 1.181 271 A CA 1.150 53.278 52.037 0.151 0.000 0.620 271 A CB -0.423 18.705 19.000 0.214 0.000 0.821 271 A HN 0.250 nan 8.150 nan 0.000 0.443 272 F N -1.925 117.882 119.950 -0.238 0.000 2.234 272 F HA 0.019 4.546 4.527 0.000 0.000 0.296 272 F C 1.553 177.015 175.800 -0.563 0.000 1.089 272 F CA 1.056 58.734 58.000 -0.536 0.000 1.343 272 F CB -0.295 38.102 39.000 -1.005 0.000 1.040 272 F HN 0.330 nan 8.300 nan 0.000 0.498 273 Y N -2.207 118.226 120.300 0.221 0.000 2.527 273 Y HA 0.247 4.798 4.550 0.000 0.000 0.247 273 Y C 0.874 176.828 175.900 0.091 0.000 1.138 273 Y CA -0.599 57.578 58.100 0.130 0.000 1.228 273 Y CB -0.547 37.984 38.460 0.119 0.000 1.252 273 Y HN -0.025 nan 8.280 nan 0.000 0.531 274 N N 0.482 119.301 118.700 0.198 0.000 2.741 274 N HA -0.172 4.568 4.740 0.000 0.000 0.250 274 N C -0.751 174.847 175.510 0.148 0.000 1.115 274 N CA 1.052 54.186 53.050 0.140 0.000 0.724 274 N CB -1.302 37.247 38.487 0.104 0.000 1.090 274 N HN 0.186 nan 8.380 nan 0.000 0.558 275 T N 1.343 116.012 114.554 0.191 0.000 2.940 275 T HA 0.216 4.566 4.350 0.000 0.000 0.309 275 T C -2.222 172.551 174.700 0.122 0.000 1.056 275 T CA -0.328 61.862 62.100 0.150 0.000 1.137 275 T CB 0.711 69.682 68.868 0.171 0.000 0.976 275 T HN 0.087 nan 8.240 nan 0.000 0.547 276 P HA 0.088 nan 4.420 nan 0.000 0.267 276 P C 0.551 177.914 177.300 0.105 0.000 1.205 276 P CA -0.034 63.118 63.100 0.088 0.000 0.765 276 P CB 0.438 32.169 31.700 0.050 0.000 0.828 277 H N 3.810 122.899 119.070 0.032 0.000 2.321 277 H HA -0.194 4.362 4.556 0.000 0.000 0.295 277 H C 2.069 177.365 175.328 -0.052 0.000 1.102 277 H CA 2.748 58.804 56.048 0.012 0.000 1.266 277 H CB -0.700 29.094 29.762 0.053 0.000 1.363 277 H HN 0.538 nan 8.280 nan 0.000 0.492 278 G N -0.610 108.135 108.800 -0.091 0.000 2.422 278 G HA2 -0.179 3.782 3.960 0.000 0.000 0.218 278 G HA3 -0.179 3.782 3.960 0.000 0.000 0.218 278 G C 1.860 176.661 174.900 -0.166 0.000 1.140 278 G CA 1.013 45.999 45.100 -0.191 0.000 0.775 278 G HN 0.402 nan 8.290 nan 0.000 0.545 279 V N 1.385 121.244 119.914 -0.091 0.000 2.358 279 V HA -0.072 4.048 4.120 0.000 0.000 0.246 279 V C 3.287 179.329 176.094 -0.087 0.000 1.047 279 V CA 1.847 64.103 62.300 -0.073 0.000 1.035 279 V CB -0.749 31.055 31.823 -0.033 0.000 0.658 279 V HN 0.456 nan 8.190 nan 0.000 0.452 280 A N 0.574 123.342 122.820 -0.088 0.000 1.877 280 A HA -0.242 4.078 4.320 0.000 0.000 0.216 280 A C 2.104 179.588 177.584 -0.165 0.000 1.186 280 A CA 2.128 54.117 52.037 -0.079 0.000 0.620 280 A CB -0.704 18.275 19.000 -0.036 0.000 0.822 280 A HN 0.578 nan 8.150 nan 0.000 0.443 281 N N 0.395 118.907 118.700 -0.314 0.000 2.120 281 N HA -0.124 4.617 4.740 0.000 0.000 0.188 281 N C 1.953 177.319 175.510 -0.240 0.000 1.024 281 N CA 1.600 54.429 53.050 -0.369 0.000 0.852 281 N CB -0.643 37.508 38.487 -0.560 0.000 1.003 281 N HN 0.470 nan 8.380 nan 0.000 0.424 282 A N 1.455 124.153 122.820 -0.203 0.000 1.883 282 A HA -0.110 4.210 4.320 0.000 0.000 0.217 282 A C 2.361 179.872 177.584 -0.122 0.000 1.186 282 A CA 1.119 53.061 52.037 -0.158 0.000 0.624 282 A CB -0.759 18.165 19.000 -0.126 0.000 0.822 282 A HN 0.233 nan 8.150 nan 0.000 0.444 283 I N -0.658 119.869 120.570 -0.072 0.000 2.226 283 I HA -0.244 3.926 4.170 0.000 0.000 0.245 283 I C 2.347 178.502 176.117 0.063 0.000 1.100 283 I CA 1.130 62.436 61.300 0.010 0.000 1.374 283 I CB -0.279 37.741 38.000 0.034 0.000 1.057 283 I HN 0.282 nan 8.210 nan 0.000 0.413 284 L N -0.442 120.777 121.223 -0.007 0.000 2.131 284 L HA -0.167 4.173 4.340 0.000 0.000 0.206 284 L C 2.462 179.293 176.870 -0.065 0.000 1.087 284 L CA 0.470 55.308 54.840 -0.003 0.000 0.767 284 L CB -0.517 41.487 42.059 -0.092 0.000 0.917 284 L HN 0.215 nan 8.230 nan 0.000 0.441 285 L N 1.449 122.581 121.223 -0.151 0.000 1.997 285 L HA -0.218 4.122 4.340 0.000 0.000 0.227 285 L C -0.308 176.400 176.870 -0.270 0.000 1.087 285 L CA 2.524 57.246 54.840 -0.197 0.000 0.797 285 L CB -1.693 40.232 42.059 -0.223 0.000 0.902 285 L HN 0.142 nan 8.230 nan 0.000 0.441 286 P HA -0.199 nan 4.420 nan 0.000 0.216 286 P C 1.241 178.249 177.300 -0.488 0.000 1.150 286 P CA 1.878 64.528 63.100 -0.751 0.000 0.837 286 P CB -0.460 30.195 31.700 -1.742 0.000 0.786 287 H N -0.337 118.634 119.070 -0.165 0.000 2.363 287 H HA 0.027 4.584 4.556 0.000 0.000 0.301 287 H C 1.341 176.682 175.328 0.023 0.000 1.074 287 H CA 0.468 56.520 56.048 0.006 0.000 1.354 287 H CB -0.812 28.971 29.762 0.035 0.000 1.397 287 H HN -0.005 nan 8.280 nan 0.000 0.516 291 Y N 2.249 122.621 120.300 0.120 0.000 2.181 291 Y HA -0.010 4.540 4.550 0.000 0.000 0.288 291 Y C 1.392 177.350 175.900 0.096 0.000 1.146 291 Y CA 2.305 60.459 58.100 0.090 0.000 1.164 291 Y CB -0.052 38.435 38.460 0.046 0.000 0.982 291 Y HN 0.157 nan 8.280 nan 0.000 0.515 292 N N 0.475 119.246 118.700 0.118 0.000 2.446 292 N HA -0.017 4.723 4.740 0.000 0.000 0.179 292 N C 1.979 177.513 175.510 0.040 0.000 1.054 292 N CA 0.862 53.925 53.050 0.022 0.000 0.905 292 N CB -0.541 38.026 38.487 0.134 0.000 0.973 292 N HN 0.504 nan 8.380 nan 0.000 0.448 293 A N 2.048 124.885 122.820 0.027 0.000 1.916 293 A HA -0.273 4.048 4.320 0.000 0.000 0.224 293 A C 1.694 179.133 177.584 -0.242 0.000 1.366 293 A CA 2.255 54.167 52.037 -0.209 0.000 0.692 293 A CB -0.820 18.183 19.000 0.005 0.000 0.841 293 A HN 0.226 nan 8.150 nan 0.000 0.480 294 D N -1.381 118.964 120.400 -0.092 0.000 2.263 294 D HA -0.077 4.563 4.640 0.000 0.000 0.208 294 D C 0.857 176.961 176.300 -0.327 0.000 0.971 294 D CA 0.925 54.797 54.000 -0.212 0.000 0.867 294 D CB -0.285 40.354 40.800 -0.268 0.000 0.929 294 D HN 0.611 nan 8.370 nan 0.000 0.492 295 F N 0.153 119.981 119.950 -0.203 0.000 2.660 295 F HA 0.095 4.622 4.527 0.000 0.000 0.297 295 F C 1.549 177.244 175.800 -0.176 0.000 1.132 295 F CA -0.025 57.877 58.000 -0.163 0.000 1.372 295 F CB 0.303 39.219 39.000 -0.139 0.000 1.003 295 F HN -0.158 nan 8.300 nan 0.000 0.524 296 T N -3.184 111.290 114.554 -0.132 0.000 3.182 296 T HA 0.527 4.877 4.350 0.000 0.000 0.277 296 T C 1.323 175.920 174.700 -0.171 0.000 1.013 296 T CA 0.132 62.120 62.100 -0.186 0.000 0.900 296 T CB -0.066 68.549 68.868 -0.422 0.000 1.098 296 T HN 0.387 nan 8.240 nan 0.000 0.543 297 G N 2.563 111.275 108.800 -0.147 0.000 2.634 297 G HA2 -0.321 3.639 3.960 0.000 0.000 0.309 297 G HA3 -0.321 3.639 3.960 0.000 0.000 0.309 297 G C 0.559 175.405 174.900 -0.090 0.000 1.265 297 G CA 0.508 45.543 45.100 -0.109 0.000 0.998 297 G HN 0.421 nan 8.290 nan 0.000 0.551 298 E N 0.842 121.017 120.200 -0.042 0.000 2.474 298 E HA 0.085 4.435 4.350 0.000 0.000 0.195 298 E C 2.403 179.048 176.600 0.075 0.000 1.039 298 E CA 0.351 56.756 56.400 0.008 0.000 0.881 298 E CB 0.129 29.841 29.700 0.019 0.000 0.970 298 E HN 0.628 nan 8.360 nan 0.000 0.486 299 K N 0.144 120.585 120.400 0.068 0.000 2.160 299 K HA -0.170 4.150 4.320 0.000 0.000 0.206 299 K C 1.563 178.418 176.600 0.425 0.000 1.047 299 K CA 1.119 57.541 56.287 0.226 0.000 0.930 299 K CB -0.127 32.389 32.500 0.027 0.000 0.720 299 K HN 0.130 nan 8.250 nan 0.000 0.450 300 Y N 0.986 121.345 120.300 0.098 0.000 2.421 300 Y HA -0.079 4.471 4.550 0.000 0.000 0.292 300 Y C 2.320 178.258 175.900 0.063 0.000 1.136 300 Y CA 0.500 58.648 58.100 0.079 0.000 1.255 300 Y CB -0.424 38.064 38.460 0.047 0.000 0.991 300 Y HN 0.052 nan 8.280 nan 0.000 0.552 301 R N 0.398 121.029 120.500 0.219 0.000 2.092 301 R HA -0.131 4.209 4.340 0.000 0.000 0.231 301 R C 1.487 177.854 176.300 0.112 0.000 1.119 301 R CA 1.661 57.839 56.100 0.130 0.000 0.970 301 R CB -0.059 30.296 30.300 0.092 0.000 0.864 301 R HN 0.209 nan 8.270 nan 0.000 0.440 302 D N 0.662 121.155 120.400 0.154 0.000 2.117 302 D HA -0.163 4.477 4.640 0.000 0.000 0.197 302 D C 1.990 178.319 176.300 0.048 0.000 0.987 302 D CA 1.314 55.387 54.000 0.122 0.000 0.829 302 D CB -0.173 40.767 40.800 0.232 0.000 0.961 302 D HN 0.339 nan 8.370 nan 0.000 0.460 303 I N 1.366 121.977 120.570 0.068 0.000 2.179 303 I HA -0.246 3.924 4.170 0.000 0.000 0.242 303 I C 2.572 178.664 176.117 -0.042 0.000 1.088 303 I CA 1.019 62.299 61.300 -0.034 0.000 1.357 303 I CB -0.271 37.694 38.000 -0.059 0.000 1.051 303 I HN -0.081 nan 8.210 nan 0.000 0.409 304 A N 0.821 123.636 122.820 -0.008 0.000 1.902 304 A HA -0.256 4.064 4.320 0.000 0.000 0.217 304 A C 2.452 180.032 177.584 -0.008 0.000 1.181 304 A CA 1.822 53.852 52.037 -0.011 0.000 0.623 304 A CB -0.700 18.311 19.000 0.019 0.000 0.818 304 A HN 0.355 nan 8.150 nan 0.000 0.443 305 R N 0.058 120.561 120.500 0.005 0.000 2.094 305 R HA -0.098 4.242 4.340 0.000 0.000 0.239 305 R C 1.266 177.557 176.300 -0.015 0.000 1.137 305 R CA 1.838 57.938 56.100 0.001 0.000 0.943 305 R CB -0.846 29.461 30.300 0.011 0.000 0.850 305 R HN 0.510 nan 8.270 nan 0.000 0.433 309 V N 2.497 122.407 119.914 -0.007 0.000 2.583 309 V HA 0.333 4.453 4.120 0.000 0.000 0.287 309 V C 0.041 176.138 176.094 0.004 0.000 1.051 309 V CA -0.502 61.798 62.300 0.000 0.000 1.010 309 V CB 1.502 33.327 31.823 0.003 0.000 0.988 309 V HN 0.034 nan 8.190 nan 0.000 0.478 310 K N 4.167 124.570 120.400 0.006 0.000 2.171 310 K HA 0.143 4.463 4.320 0.000 0.000 0.274 310 K C 0.770 177.378 176.600 0.012 0.000 1.110 310 K CA -0.028 56.263 56.287 0.007 0.000 0.952 310 K CB 0.958 33.462 32.500 0.006 0.000 1.309 310 K HN 0.694 nan 8.250 nan 0.000 0.414 311 V N -0.423 119.500 119.914 0.015 0.000 3.406 311 V HA 0.054 4.174 4.120 0.000 0.000 0.263 311 V C 0.588 176.694 176.094 0.019 0.000 1.172 311 V CA 0.101 62.413 62.300 0.021 0.000 1.140 311 V CB -0.560 31.280 31.823 0.029 0.000 0.784 311 V HN 0.452 nan 8.190 nan 0.000 0.467 312 E N 1.913 122.122 120.200 0.015 0.000 2.414 312 E HA 0.437 4.788 4.350 0.000 0.000 0.263 312 E C 0.959 177.566 176.600 0.012 0.000 1.000 312 E CA 0.735 57.143 56.400 0.013 0.000 0.914 312 E CB 0.398 30.104 29.700 0.010 0.000 0.948 312 E HN 0.761 nan 8.360 nan 0.000 0.444 316 L N 1.535 122.765 121.223 0.011 0.000 2.046 316 L HA 0.122 4.462 4.340 0.000 0.000 0.208 316 L C 2.455 179.336 176.870 0.019 0.000 1.077 316 L CA 2.654 57.502 54.840 0.012 0.000 0.747 316 L CB -0.908 41.145 42.059 -0.011 0.000 0.896 316 L HN 0.996 nan 8.230 nan 0.000 0.432 317 E N -0.548 119.659 120.200 0.012 0.000 2.077 317 E HA -0.261 4.089 4.350 0.000 0.000 0.193 317 E C 1.975 178.600 176.600 0.043 0.000 0.989 317 E CA 1.553 57.965 56.400 0.020 0.000 0.800 317 E CB -0.103 29.603 29.700 0.011 0.000 0.746 317 E HN 0.669 nan 8.360 nan 0.000 0.452 318 E N 0.012 120.234 120.200 0.037 0.000 2.106 318 E HA -0.165 4.185 4.350 0.000 0.000 0.192 318 E C 1.995 178.630 176.600 0.057 0.000 0.984 318 E CA 0.859 57.285 56.400 0.043 0.000 0.806 318 E CB -0.098 29.621 29.700 0.031 0.000 0.750 318 E HN 0.354 nan 8.360 nan 0.000 0.458 319 A N 1.311 124.168 122.820 0.061 0.000 1.930 319 A HA -0.171 4.149 4.320 0.000 0.000 0.217 319 A C 2.035 179.695 177.584 0.127 0.000 1.175 319 A CA 1.180 53.264 52.037 0.079 0.000 0.627 319 A CB -0.300 18.746 19.000 0.076 0.000 0.815 319 A HN 0.062 nan 8.150 nan 0.000 0.443 320 R N -0.236 120.357 120.500 0.155 0.000 2.092 320 R HA -0.080 4.260 4.340 0.000 0.000 0.231 320 R C 1.772 178.206 176.300 0.222 0.000 1.119 320 R CA 1.379 57.648 56.100 0.282 0.000 0.970 320 R CB -0.297 30.116 30.300 0.189 0.000 0.864 320 R HN 0.512 nan 8.270 nan 0.000 0.440 321 N N 0.732 119.514 118.700 0.137 0.000 2.188 321 N HA -0.108 4.632 4.740 0.000 0.000 0.184 321 N C 1.636 177.198 175.510 0.087 0.000 1.018 321 N CA 1.375 54.492 53.050 0.112 0.000 0.858 321 N CB -0.189 38.350 38.487 0.087 0.000 0.989 321 N HN 0.207 nan 8.380 nan 0.000 0.426 322 A N 1.036 123.899 122.820 0.071 0.000 1.930 322 A HA 0.075 4.395 4.320 0.000 0.000 0.217 322 A C 2.373 179.967 177.584 0.016 0.000 1.175 322 A CA 1.678 53.742 52.037 0.045 0.000 0.627 322 A CB -0.609 18.415 19.000 0.039 0.000 0.815 322 A HN 0.305 nan 8.150 nan 0.000 0.443 323 A N -0.472 122.349 122.820 0.002 0.000 1.873 323 A HA 0.006 4.327 4.320 0.000 0.000 0.215 323 A C 2.222 179.712 177.584 -0.157 0.000 1.186 323 A CA 1.760 53.735 52.037 -0.103 0.000 0.616 323 A CB -0.949 17.930 19.000 -0.202 0.000 0.823 323 A HN 0.372 nan 8.150 nan 0.000 0.442 324 V N 0.206 120.053 119.914 -0.113 0.000 2.295 324 V HA -0.241 3.879 4.120 0.000 0.000 0.246 324 V C 2.637 178.705 176.094 -0.043 0.000 1.049 324 V CA 2.442 64.662 62.300 -0.135 0.000 1.024 324 V CB -0.736 31.083 31.823 -0.007 0.000 0.648 324 V HN 0.721 nan 8.190 nan 0.000 0.447 325 E N 0.886 121.142 120.200 0.095 0.000 2.153 325 E HA -0.158 4.192 4.350 0.000 0.000 0.194 325 E C 2.075 178.729 176.600 0.090 0.000 0.988 325 E CA 1.568 58.075 56.400 0.178 0.000 0.811 325 E CB -0.485 29.285 29.700 0.116 0.000 0.746 325 E HN 0.512 nan 8.360 nan 0.000 0.466 326 A N -0.037 122.787 122.820 0.006 0.000 1.933 326 A HA -0.119 4.202 4.320 0.000 0.000 0.218 326 A C 2.456 180.010 177.584 -0.049 0.000 1.175 326 A CA 1.579 53.603 52.037 -0.021 0.000 0.628 326 A CB -0.587 18.385 19.000 -0.046 0.000 0.814 326 A HN 0.203 nan 8.150 nan 0.000 0.444 327 V N -1.476 118.368 119.914 -0.116 0.000 2.379 327 V HA -0.194 3.926 4.120 0.000 0.000 0.245 327 V C 2.249 178.259 176.094 -0.140 0.000 1.044 327 V CA 1.764 63.955 62.300 -0.183 0.000 1.036 327 V CB -0.935 30.701 31.823 -0.313 0.000 0.664 327 V HN 0.608 nan 8.190 nan 0.000 0.453 328 F N 0.668 120.552 119.950 -0.110 0.000 2.126 328 F HA -0.235 4.292 4.527 0.000 0.000 0.299 328 F C 2.495 178.246 175.800 -0.083 0.000 1.096 328 F CA 1.413 59.350 58.000 -0.106 0.000 1.255 328 F CB -0.446 38.496 39.000 -0.098 0.000 0.997 328 F HN 0.129 nan 8.300 nan 0.000 0.479 329 A N -0.108 122.793 122.820 0.134 0.000 1.877 329 A HA -0.203 4.117 4.320 0.000 0.000 0.216 329 A C 2.005 179.598 177.584 0.015 0.000 1.186 329 A CA 1.610 53.679 52.037 0.053 0.000 0.620 329 A CB -1.060 17.959 19.000 0.032 0.000 0.822 329 A HN 0.367 nan 8.150 nan 0.000 0.443 330 L N 0.543 121.761 121.223 -0.008 0.000 2.012 330 L HA -0.189 4.151 4.340 0.000 0.000 0.210 330 L C 1.824 178.676 176.870 -0.029 0.000 1.073 330 L CA 2.377 57.200 54.840 -0.028 0.000 0.748 330 L CB -0.887 41.141 42.059 -0.051 0.000 0.891 330 L HN 0.336 nan 8.230 nan 0.000 0.431 331 N N -0.038 118.643 118.700 -0.030 0.000 2.149 331 N HA -0.175 4.565 4.740 0.000 0.000 0.188 331 N C 1.956 177.453 175.510 -0.022 0.000 1.019 331 N CA 1.462 54.492 53.050 -0.033 0.000 0.857 331 N CB -0.263 38.206 38.487 -0.030 0.000 0.997 331 N HN 0.436 nan 8.380 nan 0.000 0.426 332 R N 0.534 121.031 120.500 -0.005 0.000 2.066 332 R HA -0.055 4.285 4.340 0.000 0.000 0.232 332 R C 1.234 177.521 176.300 -0.022 0.000 1.131 332 R CA 1.173 57.263 56.100 -0.017 0.000 0.955 332 R CB -0.164 30.129 30.300 -0.011 0.000 0.851 332 R HN 0.228 nan 8.270 nan 0.000 0.432 333 D N 0.206 120.596 120.400 -0.017 0.000 2.178 333 D HA -0.121 4.519 4.640 0.000 0.000 0.201 333 D C 1.663 177.951 176.300 -0.021 0.000 0.980 333 D CA 1.307 55.296 54.000 -0.018 0.000 0.842 333 D CB 0.009 40.800 40.800 -0.016 0.000 0.948 333 D HN 0.227 nan 8.370 nan 0.000 0.472 334 V N -3.299 116.600 119.914 -0.025 0.000 3.514 334 V HA 0.498 4.618 4.120 0.000 0.000 0.301 334 V C 1.331 177.408 176.094 -0.028 0.000 1.346 334 V CA 0.346 62.631 62.300 -0.026 0.000 1.156 334 V CB -0.182 31.624 31.823 -0.028 0.000 1.029 334 V HN 0.191 nan 8.190 nan 0.000 0.428 335 G N 1.044 109.825 108.800 -0.031 0.000 2.160 335 G HA2 -0.250 3.710 3.960 0.000 0.000 0.251 335 G HA3 -0.250 3.710 3.960 0.000 0.000 0.251 335 G C -0.080 174.795 174.900 -0.042 0.000 1.008 335 G CA 0.438 45.518 45.100 -0.035 0.000 0.724 335 G HN 0.645 nan 8.290 nan 0.000 0.514 336 I N 1.113 121.656 120.570 -0.046 0.000 2.428 336 I HA 0.270 4.440 4.170 0.000 0.000 0.289 336 I C -1.572 174.505 176.117 -0.068 0.000 1.019 336 I CA -2.286 58.982 61.300 -0.053 0.000 1.351 336 I CB 1.031 38.997 38.000 -0.056 0.000 1.412 336 I HN -0.123 nan 8.210 nan 0.000 0.513 337 P HA 0.009 nan 4.420 nan 0.000 0.265 337 P C -1.984 175.237 177.300 -0.132 0.000 1.187 337 P CA -0.720 62.315 63.100 -0.108 0.000 0.766 337 P CB 0.096 31.740 31.700 -0.093 0.000 0.820 338 P HA -0.030 nan 4.420 nan 0.000 0.239 338 P C -0.200 176.963 177.300 -0.229 0.000 1.188 338 P CA 1.272 64.208 63.100 -0.274 0.000 0.794 338 P CB 0.436 31.868 31.700 -0.447 0.000 0.937 339 H N -0.578 118.470 119.070 -0.037 0.000 2.569 339 H HA 0.276 4.832 4.556 0.000 0.000 0.357 339 H C 1.465 176.693 175.328 -0.167 0.000 1.153 339 H CA -0.857 55.130 56.048 -0.101 0.000 1.193 339 H CB 1.937 31.577 29.762 -0.205 0.000 1.602 339 H HN -0.177 nan 8.280 nan 0.000 0.523 340 L N 0.680 121.886 121.223 -0.028 0.000 2.131 340 L HA -0.113 4.228 4.340 0.000 0.000 0.210 340 L C 2.681 179.369 176.870 -0.303 0.000 1.092 340 L CA 1.057 55.848 54.840 -0.082 0.000 0.759 340 L CB -0.194 41.910 42.059 0.075 0.000 0.903 340 L HN 0.502 nan 8.230 nan 0.000 0.435 341 R N 0.384 120.458 120.500 -0.710 0.000 2.120 341 R HA -0.181 4.159 4.340 0.000 0.000 0.234 341 R C 1.584 177.613 176.300 -0.451 0.000 1.123 341 R CA 1.654 57.143 56.100 -1.018 0.000 0.975 341 R CB -0.124 29.229 30.300 -1.579 0.000 0.866 341 R HN 0.360 nan 8.270 nan 0.000 0.446 342 D N 0.111 120.338 120.400 -0.289 0.000 2.219 342 D HA -0.108 4.532 4.640 0.000 0.000 0.205 342 D C 1.374 177.591 176.300 -0.139 0.000 0.970 342 D CA 1.294 55.193 54.000 -0.169 0.000 0.851 342 D CB 0.223 40.953 40.800 -0.117 0.000 0.943 342 D HN 0.318 nan 8.370 nan 0.000 0.488 343 V N -3.571 116.254 119.914 -0.149 0.000 3.099 343 V HA 0.632 4.752 4.120 0.000 0.000 0.356 343 V C 1.138 177.141 176.094 -0.153 0.000 1.364 343 V CA 0.133 62.365 62.300 -0.113 0.000 1.229 343 V CB 0.104 31.884 31.823 -0.072 0.000 1.227 343 V HN 0.158 nan 8.190 nan 0.000 0.493 344 G N -0.075 108.604 108.800 -0.201 0.000 2.132 344 G HA2 -0.191 3.769 3.960 0.000 0.000 0.234 344 G HA3 -0.191 3.769 3.960 0.000 0.000 0.234 344 G C -0.010 174.541 174.900 -0.582 0.000 0.989 344 G CA -0.018 44.920 45.100 -0.270 0.000 0.676 344 G HN 0.802 nan 8.290 nan 0.000 0.522 345 V N 0.414 120.036 119.914 -0.486 0.000 2.785 345 V HA 0.618 4.738 4.120 0.000 0.000 0.300 345 V C 0.920 177.035 176.094 0.035 0.000 1.062 345 V CA -0.323 61.656 62.300 -0.535 0.000 1.029 345 V CB 1.440 33.209 31.823 -0.090 0.000 1.024 345 V HN 0.386 nan 8.190 nan 0.000 0.477 346 R N 2.206 122.763 120.500 0.095 0.000 2.562 346 R HA 0.402 4.742 4.340 0.000 0.000 0.298 346 R C 0.653 176.908 176.300 -0.075 0.000 0.961 346 R CA -0.789 55.394 56.100 0.139 0.000 0.881 346 R CB 1.928 32.325 30.300 0.162 0.000 1.159 346 R HN 0.594 nan 8.270 nan 0.000 0.450 347 K N 1.500 121.651 120.400 -0.414 0.000 2.103 347 K HA -0.202 4.118 4.320 0.000 0.000 0.207 347 K C 0.997 177.446 176.600 -0.252 0.000 1.048 347 K CA 1.686 57.630 56.287 -0.572 0.000 0.930 347 K CB 0.186 32.263 32.500 -0.705 0.000 0.716 347 K HN 0.482 nan 8.250 nan 0.000 0.444 348 E N 0.832 120.956 120.200 -0.128 0.000 2.267 348 E HA -0.171 4.179 4.350 0.000 0.000 0.197 348 E C 1.141 177.734 176.600 -0.013 0.000 0.998 348 E CA 1.130 57.503 56.400 -0.045 0.000 0.830 348 E CB -0.001 29.697 29.700 -0.003 0.000 0.751 348 E HN 0.252 nan 8.360 nan 0.000 0.491 349 D N -0.343 120.056 120.400 -0.000 0.000 2.348 349 D HA 0.048 4.688 4.640 0.000 0.000 0.211 349 D C 1.685 177.891 176.300 -0.157 0.000 0.998 349 D CA 0.177 54.193 54.000 0.027 0.000 0.873 349 D CB 0.125 41.034 40.800 0.182 0.000 0.925 349 D HN 0.233 nan 8.370 nan 0.000 0.524 350 I N 1.543 121.978 120.570 -0.225 0.000 2.264 350 I HA -0.219 3.951 4.170 0.000 0.000 0.248 350 I C -0.623 175.390 176.117 -0.174 0.000 1.111 350 I CA 1.243 62.346 61.300 -0.329 0.000 1.382 350 I CB -1.236 36.545 38.000 -0.364 0.000 1.060 350 I HN -0.017 nan 8.210 nan 0.000 0.418 351 P HA -0.161 nan 4.420 nan 0.000 0.215 351 P C 1.469 178.753 177.300 -0.027 0.000 1.153 351 P CA 1.776 64.868 63.100 -0.013 0.000 0.853 351 P CB 0.021 31.726 31.700 0.009 0.000 0.788 352 A N -0.957 121.838 122.820 -0.041 0.000 1.929 352 A HA -0.101 4.219 4.320 0.000 0.000 0.216 352 A C 2.163 179.652 177.584 -0.159 0.000 1.176 352 A CA 1.148 53.179 52.037 -0.011 0.000 0.628 352 A CB -1.553 17.537 19.000 0.149 0.000 0.816 352 A HN 0.090 nan 8.150 nan 0.000 0.444 353 L N -0.693 120.292 121.223 -0.398 0.000 2.046 353 L HA -0.187 4.153 4.340 0.000 0.000 0.208 353 L C 3.083 179.892 176.870 -0.102 0.000 1.077 353 L CA 1.090 55.608 54.840 -0.537 0.000 0.747 353 L CB -0.518 40.985 42.059 -0.927 0.000 0.896 353 L HN 0.427 nan 8.230 nan 0.000 0.432 354 A N -0.497 122.334 122.820 0.019 0.000 1.902 354 A HA -0.269 4.051 4.320 0.000 0.000 0.217 354 A C 2.213 179.849 177.584 0.087 0.000 1.181 354 A CA 1.798 53.950 52.037 0.191 0.000 0.623 354 A CB -0.490 18.608 19.000 0.162 0.000 0.818 354 A HN 0.391 nan 8.150 nan 0.000 0.443 355 Q N -0.024 119.801 119.800 0.043 0.000 2.079 355 Q HA -0.007 4.333 4.340 0.000 0.000 0.200 355 Q C 2.027 178.058 176.000 0.051 0.000 0.974 355 Q CA 2.126 57.955 55.803 0.043 0.000 0.840 355 Q CB -0.641 28.121 28.738 0.039 0.000 0.898 355 Q HN 0.539 nan 8.270 nan 0.000 0.430 356 A N 0.294 123.140 122.820 0.045 0.000 1.902 356 A HA -0.051 4.269 4.320 0.000 0.000 0.217 356 A C 2.295 179.928 177.584 0.082 0.000 1.181 356 A CA 1.926 54.003 52.037 0.066 0.000 0.623 356 A CB -1.188 17.840 19.000 0.047 0.000 0.818 356 A HN 0.518 nan 8.150 nan 0.000 0.443 357 A N -0.601 122.270 122.820 0.086 0.000 1.902 357 A HA -0.042 4.279 4.320 0.000 0.000 0.217 357 A C 2.110 179.725 177.584 0.051 0.000 1.181 357 A CA 1.700 53.785 52.037 0.080 0.000 0.623 357 A CB -0.627 18.421 19.000 0.080 0.000 0.818 357 A HN 0.639 nan 8.150 nan 0.000 0.443 358 L N -0.005 121.245 121.223 0.044 0.000 2.079 358 L HA -0.158 4.182 4.340 0.000 0.000 0.210 358 L C 0.971 177.866 176.870 0.042 0.000 1.081 358 L CA 2.290 57.149 54.840 0.032 0.000 0.752 358 L CB -0.416 41.661 42.059 0.030 0.000 0.896 358 L HN 0.344 nan 8.230 nan 0.000 0.433 359 D N -0.840 119.593 120.400 0.055 0.000 2.339 359 D HA -0.030 4.610 4.640 0.000 0.000 0.217 359 D C 0.406 176.752 176.300 0.077 0.000 1.050 359 D CA 0.143 54.178 54.000 0.059 0.000 0.856 359 D CB -0.246 40.590 40.800 0.059 0.000 0.922 359 D HN 0.469 nan 8.370 nan 0.000 0.518 360 D N 0.884 121.340 120.400 0.094 0.000 2.414 360 D HA -0.049 4.591 4.640 0.000 0.000 0.242 360 D C 1.646 178.015 176.300 0.116 0.000 1.129 360 D CA -0.234 53.846 54.000 0.132 0.000 0.885 360 D CB 2.049 42.955 40.800 0.176 0.000 1.198 360 D HN -0.218 nan 8.370 nan 0.000 0.437 361 V N 3.686 123.676 119.914 0.126 0.000 2.278 361 V HA -0.350 3.770 4.120 0.000 0.000 0.251 361 V C 2.529 178.681 176.094 0.096 0.000 1.062 361 V CA 1.641 64.000 62.300 0.097 0.000 1.038 361 V CB -0.504 31.372 31.823 0.089 0.000 0.646 361 V HN 0.752 nan 8.190 nan 0.000 0.447 362 C N -0.510 118.869 119.300 0.131 0.000 2.432 362 C HA -0.120 4.340 4.460 0.000 0.000 0.280 362 C C 2.892 177.920 174.990 0.063 0.000 1.353 362 C CA 1.292 60.370 59.018 0.101 0.000 1.766 362 C CB -1.428 26.388 27.740 0.127 0.000 1.924 362 C HN 0.638 nan 8.230 nan 0.000 0.509 363 T N 0.942 115.530 114.554 0.058 0.000 2.803 363 T HA -0.095 4.255 4.350 0.000 0.000 0.269 363 T C 1.991 176.707 174.700 0.026 0.000 1.052 363 T CA 1.739 63.858 62.100 0.031 0.000 1.136 363 T CB -0.526 68.357 68.868 0.025 0.000 0.864 363 T HN 0.713 nan 8.240 nan 0.000 0.467 364 G N 0.759 109.579 108.800 0.033 0.000 2.470 364 G HA2 -0.033 3.927 3.960 0.000 0.000 0.220 364 G HA3 -0.033 3.927 3.960 0.000 0.000 0.220 364 G C 1.525 176.439 174.900 0.023 0.000 1.121 364 G CA 0.785 45.900 45.100 0.026 0.000 0.766 364 G HN 0.584 nan 8.290 nan 0.000 0.553 365 G N -0.346 108.472 108.800 0.029 0.000 2.813 365 G HA2 -0.035 3.925 3.960 0.000 0.000 0.209 365 G HA3 -0.035 3.925 3.960 0.000 0.000 0.209 365 G C 0.683 175.595 174.900 0.020 0.000 1.150 365 G CA -0.430 44.688 45.100 0.031 0.000 0.785 365 G HN 0.424 nan 8.290 nan 0.000 0.535 366 N N 1.311 120.018 118.700 0.013 0.000 2.412 366 N HA 0.017 4.757 4.740 0.000 0.000 0.258 366 N C -1.039 174.454 175.510 -0.030 0.000 1.236 366 N CA -1.000 52.053 53.050 0.005 0.000 0.882 366 N CB 1.929 40.425 38.487 0.016 0.000 1.066 366 N HN -0.025 nan 8.380 nan 0.000 0.465 367 P HA -0.125 nan 4.420 nan 0.000 0.220 367 P C 0.170 177.317 177.300 -0.255 0.000 1.148 367 P CA 1.196 64.262 63.100 -0.057 0.000 0.803 367 P CB 0.335 32.044 31.700 0.015 0.000 0.782 368 R N 0.954 121.187 120.500 -0.444 0.000 2.294 368 R HA 0.217 4.557 4.340 0.000 0.000 0.319 368 R C -0.139 175.930 176.300 -0.384 0.000 0.984 368 R CA -0.557 54.992 56.100 -0.918 0.000 0.861 368 R CB 0.747 30.321 30.300 -1.209 0.000 1.104 368 R HN -0.128 nan 8.270 nan 0.000 0.451 369 E N 3.372 123.378 120.200 -0.322 0.000 2.159 369 E HA 0.145 4.495 4.350 0.000 0.000 0.272 369 E C -0.903 175.680 176.600 -0.028 0.000 1.138 369 E CA -0.257 56.076 56.400 -0.112 0.000 0.915 369 E CB 0.719 30.378 29.700 -0.069 0.000 1.028 369 E HN 0.640 nan 8.360 nan 0.000 0.423 370 A N 4.114 126.959 122.820 0.042 0.000 2.401 370 A HA 0.295 4.616 4.320 0.000 0.000 0.259 370 A C 0.395 178.005 177.584 0.044 0.000 1.103 370 A CA -0.278 51.818 52.037 0.098 0.000 0.789 370 A CB 0.639 19.657 19.000 0.031 0.000 1.035 370 A HN 0.714 nan 8.150 nan 0.000 0.491 371 T N 0.212 114.798 114.554 0.053 0.000 2.936 371 T HA 0.420 4.770 4.350 0.000 0.000 0.282 371 T C 1.050 175.760 174.700 0.016 0.000 1.003 371 T CA -0.351 61.770 62.100 0.034 0.000 1.005 371 T CB 0.709 69.603 68.868 0.044 0.000 1.097 371 T HN 0.589 nan 8.240 nan 0.000 0.532 372 L N 0.573 121.808 121.223 0.020 0.000 2.012 372 L HA 0.032 4.372 4.340 0.000 0.000 0.210 372 L C 2.584 179.467 176.870 0.022 0.000 1.073 372 L CA 2.152 57.005 54.840 0.021 0.000 0.748 372 L CB -1.101 40.974 42.059 0.026 0.000 0.891 372 L HN 0.921 nan 8.230 nan 0.000 0.431 373 E N -0.347 119.868 120.200 0.025 0.000 2.153 373 E HA -0.210 4.140 4.350 0.000 0.000 0.194 373 E C 1.803 178.413 176.600 0.018 0.000 0.988 373 E CA 1.350 57.767 56.400 0.027 0.000 0.811 373 E CB -0.275 29.441 29.700 0.026 0.000 0.746 373 E HN 0.543 nan 8.360 nan 0.000 0.466 374 D N -0.105 120.301 120.400 0.009 0.000 2.104 374 D HA -0.151 4.490 4.640 0.000 0.000 0.194 374 D C 1.990 178.191 176.300 -0.165 0.000 0.994 374 D CA 1.255 55.234 54.000 -0.035 0.000 0.830 374 D CB -0.193 40.611 40.800 0.005 0.000 0.959 374 D HN 0.324 nan 8.370 nan 0.000 0.452 375 I N 0.291 120.773 120.570 -0.146 0.000 2.252 375 I HA -0.200 3.970 4.170 0.000 0.000 0.245 375 I C 2.436 178.524 176.117 -0.049 0.000 1.102 375 I CA 0.436 61.623 61.300 -0.189 0.000 1.385 375 I CB -0.149 37.779 38.000 -0.119 0.000 1.064 375 I HN -0.119 nan 8.210 nan 0.000 0.414 376 V N 0.987 120.944 119.914 0.073 0.000 2.287 376 V HA -0.299 3.821 4.120 0.000 0.000 0.248 376 V C 2.583 178.812 176.094 0.224 0.000 1.053 376 V CA 2.278 64.695 62.300 0.196 0.000 1.027 376 V CB -0.610 31.303 31.823 0.149 0.000 0.646 376 V HN 0.445 nan 8.190 nan 0.000 0.447 377 E N 0.355 120.614 120.200 0.097 0.000 2.077 377 E HA -0.203 4.147 4.350 0.000 0.000 0.193 377 E C 2.005 178.636 176.600 0.051 0.000 0.989 377 E CA 1.532 57.980 56.400 0.081 0.000 0.800 377 E CB -0.440 29.280 29.700 0.033 0.000 0.746 377 E HN 0.561 nan 8.360 nan 0.000 0.452 378 L N -0.668 120.514 121.223 -0.068 0.000 2.046 378 L HA -0.166 4.174 4.340 0.000 0.000 0.208 378 L C 2.241 179.047 176.870 -0.107 0.000 1.077 378 L CA 1.354 56.104 54.840 -0.150 0.000 0.747 378 L CB -0.443 41.417 42.059 -0.330 0.000 0.896 378 L HN 0.258 nan 8.230 nan 0.000 0.432 379 Y N -1.188 119.074 120.300 -0.063 0.000 2.181 379 Y HA -0.272 4.278 4.550 0.000 0.000 0.288 379 Y C 2.812 178.666 175.900 -0.077 0.000 1.146 379 Y CA 1.138 59.188 58.100 -0.083 0.000 1.164 379 Y CB -0.134 38.244 38.460 -0.137 0.000 0.982 379 Y HN 0.215 nan 8.280 nan 0.000 0.515 380 H N -1.254 117.898 119.070 0.138 0.000 2.423 380 H HA -0.102 4.454 4.556 0.000 0.000 0.297 380 H C 2.102 177.481 175.328 0.085 0.000 1.075 380 H CA 1.740 57.834 56.048 0.076 0.000 1.342 380 H CB -0.190 29.566 29.762 -0.010 0.000 1.395 380 H HN 0.329 nan 8.280 nan 0.000 0.530 381 T N 0.480 115.094 114.554 0.099 0.000 2.812 381 T HA -0.020 4.330 4.350 0.000 0.000 0.264 381 T C 2.198 176.776 174.700 -0.204 0.000 1.042 381 T CA 0.986 63.062 62.100 -0.039 0.000 1.140 381 T CB -0.208 68.602 68.868 -0.098 0.000 0.870 381 T HN 0.394 nan 8.240 nan 0.000 0.445 382 A N 0.955 123.624 122.820 -0.251 0.000 2.167 382 A HA 0.010 4.330 4.320 0.000 0.000 0.214 382 A C 1.983 179.614 177.584 0.079 0.000 1.151 382 A CA 0.401 52.315 52.037 -0.204 0.000 0.735 382 A CB -0.933 18.029 19.000 -0.064 0.000 0.802 382 A HN 0.752 nan 8.150 nan 0.000 0.467 383 W N 1.641 122.903 121.300 -0.062 0.000 2.317 383 W HA -0.207 4.453 4.660 0.000 0.000 0.318 383 W C 1.036 177.507 176.519 -0.080 0.000 1.227 383 W CA 2.047 59.360 57.345 -0.053 0.000 1.269 383 W CB 0.117 29.533 29.460 -0.073 0.000 1.155 383 W HN 0.609 nan 8.180 nan 0.000 0.484 384 E N -0.250 119.824 120.200 -0.210 0.000 3.085 384 E HA 0.422 4.773 4.350 0.000 0.000 0.179 384 E C 0.310 176.462 176.600 -0.745 0.000 0.951 384 E CA 0.291 56.256 56.400 -0.724 0.000 1.326 384 E CB 0.139 29.561 29.700 -0.463 0.000 1.043 384 E HN 0.160 nan 8.360 nan 0.000 0.457 385 G N 0.000 108.664 108.800 -0.227 0.000 5.446 385 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 385 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 385 G CA 0.000 45.126 45.100 0.044 0.000 0.502 385 G HN 0.000 nan 8.290 nan 0.000 0.925