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 2vny_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL TKLEFSFKDN DATA SEQUENCE SNLYMVMEYA PGGEMFSHLR RIGRFXEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLM IDQQGYIKVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPKFKGPGD TSNFDDYEEE EIRVXINEKC GKEFSEF 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.630 174.600 0.051 0.000 1.055 14 S CA 0.000 58.217 58.200 0.028 0.000 1.107 14 S CB 0.000 63.212 63.200 0.020 0.000 0.593 15 V N 1.619 121.550 119.914 0.028 0.000 2.287 15 V HA -0.171 4.339 4.120 0.649 0.000 0.248 15 V C 2.730 178.896 176.094 0.120 0.000 1.053 15 V CA 2.628 64.964 62.300 0.060 0.000 1.027 15 V CB -1.070 30.755 31.823 0.004 0.000 0.646 15 V HN 0.954 nan 8.190 nan 0.000 0.447 16 K N 0.361 120.797 120.400 0.060 0.000 2.074 16 K HA -0.265 4.445 4.320 0.649 0.000 0.209 16 K C 2.174 178.804 176.600 0.049 0.000 1.048 16 K CA 2.193 58.505 56.287 0.042 0.000 0.926 16 K CB -0.331 32.179 32.500 0.017 0.000 0.713 16 K HN 0.656 nan 8.250 nan 0.000 0.444 17 E N -0.713 119.526 120.200 0.064 0.000 2.051 17 E HA -0.240 4.499 4.350 0.649 0.000 0.192 17 E C 1.926 178.579 176.600 0.088 0.000 0.991 17 E CA 1.396 57.834 56.400 0.063 0.000 0.799 17 E CB -0.384 29.357 29.700 0.067 0.000 0.748 17 E HN 0.351 nan 8.360 nan 0.000 0.449 18 F N 1.436 121.384 119.950 -0.003 0.000 2.091 18 F HA -0.189 4.722 4.527 0.640 0.000 0.299 18 F C 1.835 177.658 175.800 0.039 0.000 1.103 18 F CA 1.679 59.684 58.000 0.008 0.000 1.228 18 F CB -0.219 38.760 39.000 -0.035 0.000 0.984 18 F HN 0.039 nan 8.300 nan 0.000 0.477 19 L N -0.168 121.009 121.223 -0.077 0.000 2.109 19 L HA -0.111 4.618 4.340 0.649 0.000 0.207 19 L C 2.858 179.623 176.870 -0.174 0.000 1.086 19 L CA 0.928 55.661 54.840 -0.177 0.000 0.760 19 L CB -1.354 40.697 42.059 -0.014 0.000 0.910 19 L HN 0.262 nan 8.230 nan 0.000 0.437 20 A N 0.675 123.439 122.820 -0.093 0.000 1.873 20 A HA -0.306 4.404 4.320 0.649 0.000 0.218 20 A C 2.329 179.865 177.584 -0.079 0.000 1.193 20 A CA 2.371 54.367 52.037 -0.069 0.000 0.629 20 A CB -0.492 18.490 19.000 -0.030 0.000 0.826 20 A HN 0.251 nan 8.150 nan 0.000 0.447 21 K N -0.067 120.276 120.400 -0.094 0.000 2.026 21 K HA 0.001 4.710 4.320 0.649 0.000 0.208 21 K C 2.042 178.579 176.600 -0.105 0.000 1.048 21 K CA 1.674 57.912 56.287 -0.081 0.000 0.929 21 K CB -0.639 31.821 32.500 -0.067 0.000 0.713 21 K HN 0.345 nan 8.250 nan 0.000 0.439 22 A N 0.798 123.481 122.820 -0.228 0.000 1.917 22 A HA -0.268 4.442 4.320 0.649 0.000 0.219 22 A C 2.135 179.686 177.584 -0.056 0.000 1.182 22 A CA 2.210 54.153 52.037 -0.156 0.000 0.633 22 A CB -0.610 18.234 19.000 -0.259 0.000 0.819 22 A HN 0.425 nan 8.150 nan 0.000 0.448 23 K N -0.497 119.842 120.400 -0.101 0.000 2.097 23 K HA -0.171 4.539 4.320 0.649 0.000 0.205 23 K C 2.128 178.768 176.600 0.066 0.000 1.050 23 K CA 1.527 57.789 56.287 -0.041 0.000 0.938 23 K CB -0.142 32.308 32.500 -0.084 0.000 0.718 23 K HN 0.656 nan 8.250 nan 0.000 0.442 24 E N 0.369 120.585 120.200 0.027 0.000 2.077 24 E HA -0.221 4.518 4.350 0.649 0.000 0.193 24 E C 1.198 177.835 176.600 0.061 0.000 0.989 24 E CA 1.563 57.987 56.400 0.039 0.000 0.800 24 E CB 0.058 29.768 29.700 0.016 0.000 0.746 24 E HN 0.309 nan 8.360 nan 0.000 0.452 25 D N 0.069 120.511 120.400 0.070 0.000 2.097 25 D HA -0.167 4.863 4.640 0.649 0.000 0.195 25 D C 1.709 178.083 176.300 0.123 0.000 0.989 25 D CA 0.904 54.956 54.000 0.087 0.000 0.827 25 D CB -0.547 40.311 40.800 0.096 0.000 0.966 25 D HN 0.219 nan 8.370 nan 0.000 0.456 26 F N 1.483 121.446 119.950 0.023 0.000 2.069 26 F HA -0.155 4.761 4.527 0.649 0.000 0.298 26 F C 2.181 178.030 175.800 0.082 0.000 1.113 26 F CA 1.243 59.265 58.000 0.038 0.000 1.214 26 F CB -0.384 38.584 39.000 -0.052 0.000 0.978 26 F HN -0.120 nan 8.300 nan 0.000 0.474 27 L N 0.261 121.521 121.223 0.062 0.000 2.083 27 L HA -0.247 4.482 4.340 0.649 0.000 0.209 27 L C 2.475 179.341 176.870 -0.007 0.000 1.083 27 L CA 1.585 56.431 54.840 0.009 0.000 0.752 27 L CB -0.737 41.391 42.059 0.114 0.000 0.899 27 L HN 0.141 nan 8.230 nan 0.000 0.433 28 K N 0.241 120.638 120.400 -0.006 0.000 2.032 28 K HA -0.208 4.502 4.320 0.649 0.000 0.209 28 K C 2.132 178.702 176.600 -0.049 0.000 1.048 28 K CA 1.505 57.784 56.287 -0.013 0.000 0.927 28 K CB -0.106 32.393 32.500 -0.002 0.000 0.712 28 K HN 0.315 nan 8.250 nan 0.000 0.441 29 K N -0.029 120.321 120.400 -0.084 0.000 2.116 29 K HA -0.126 4.584 4.320 0.649 0.000 0.203 29 K C 1.910 178.423 176.600 -0.146 0.000 1.052 29 K CA 0.870 57.094 56.287 -0.105 0.000 0.952 29 K CB -0.171 32.278 32.500 -0.085 0.000 0.729 29 K HN 0.364 nan 8.250 nan 0.000 0.446 30 W N 2.715 123.718 121.300 -0.494 0.000 2.318 30 W HA -0.252 4.797 4.660 0.648 0.000 0.313 30 W C 1.159 177.539 176.519 -0.232 0.000 1.221 30 W CA 1.566 58.623 57.345 -0.481 0.000 1.266 30 W CB 0.146 29.160 29.460 -0.743 0.000 1.150 30 W HN 0.067 nan 8.180 nan 0.000 0.496 31 E N -0.526 119.595 120.200 -0.132 0.000 2.285 31 E HA -0.087 4.652 4.350 0.649 0.000 0.194 31 E C 0.450 176.947 176.600 -0.172 0.000 0.997 31 E CA 0.724 57.022 56.400 -0.170 0.000 0.845 31 E CB -0.442 29.249 29.700 -0.015 0.000 0.782 31 E HN 0.170 nan 8.360 nan 0.000 0.491 32 N N 1.001 119.615 118.700 -0.143 0.000 2.791 32 N HA 0.185 5.314 4.740 0.649 0.000 0.265 32 N C -2.817 172.620 175.510 -0.121 0.000 1.580 32 N CA -1.660 51.320 53.050 -0.117 0.000 0.809 32 N CB 1.083 39.528 38.487 -0.070 0.000 1.178 32 N HN -0.179 nan 8.380 nan 0.000 0.499 33 P HA 0.059 nan 4.420 nan 0.000 0.265 33 P C -0.466 176.772 177.300 -0.104 0.000 1.193 33 P CA -0.094 62.916 63.100 -0.151 0.000 0.765 33 P CB 0.565 32.144 31.700 -0.200 0.000 0.823 34 A N 3.289 126.057 122.820 -0.088 0.000 2.498 34 A HA 0.223 4.933 4.320 0.649 0.000 0.239 34 A C 0.146 177.692 177.584 -0.063 0.000 1.068 34 A CA 0.429 52.431 52.037 -0.059 0.000 0.766 34 A CB -0.324 18.644 19.000 -0.053 0.000 1.003 34 A HN 0.611 nan 8.150 nan 0.000 0.497 35 Q N 1.394 121.186 119.800 -0.013 0.000 2.284 35 Q HA 0.403 5.133 4.340 0.649 0.000 0.269 35 Q C -0.553 175.502 176.000 0.092 0.000 1.026 35 Q CA -0.546 55.267 55.803 0.016 0.000 0.831 35 Q CB 1.142 29.886 28.738 0.011 0.000 1.322 35 Q HN 0.936 nan 8.270 nan 0.000 0.419 36 N N 1.417 120.218 118.700 0.168 0.000 2.726 36 N HA -0.158 4.972 4.740 0.649 0.000 0.253 36 N C -0.393 175.239 175.510 0.203 0.000 1.059 36 N CA 1.399 54.583 53.050 0.224 0.000 0.701 36 N CB -0.867 37.722 38.487 0.170 0.000 0.899 36 N HN 0.740 nan 8.380 nan 0.000 0.548 37 T N -2.721 111.995 114.554 0.270 0.000 3.054 37 T HA 0.714 5.454 4.350 0.649 0.000 0.255 37 T C 0.614 175.499 174.700 0.310 0.000 1.035 37 T CA 0.446 62.709 62.100 0.271 0.000 0.941 37 T CB 0.536 69.564 68.868 0.266 0.000 1.026 37 T HN 0.673 nan 8.240 nan 0.000 0.533 38 A N 0.276 123.203 122.820 0.179 0.000 2.524 38 A HA 0.715 5.425 4.320 0.649 0.000 0.303 38 A C -1.730 175.483 177.584 -0.618 0.000 1.195 38 A CA -0.878 51.045 52.037 -0.189 0.000 0.651 38 A CB 0.968 19.809 19.000 -0.264 0.000 1.323 38 A HN 0.424 nan 8.150 nan 0.000 0.479 39 H N -0.618 117.847 119.070 -1.009 0.000 2.996 39 H HA 0.400 5.346 4.556 0.649 0.000 0.368 39 H C -0.026 174.786 175.328 -0.860 0.000 1.185 39 H CA -0.405 55.047 56.048 -0.993 0.000 1.160 39 H CB 1.946 31.455 29.762 -0.422 0.000 1.820 39 H HN 0.591 nan 8.280 nan 0.000 0.547 40 L N 2.444 123.182 121.223 -0.809 0.000 2.081 40 L HA -0.142 4.588 4.340 0.649 0.000 0.212 40 L C 1.275 178.210 176.870 0.109 0.000 1.080 40 L CA 1.986 56.709 54.840 -0.196 0.000 0.754 40 L CB -0.375 41.508 42.059 -0.294 0.000 0.893 40 L HN 0.603 nan 8.230 nan 0.000 0.433 41 D N -0.982 119.567 120.400 0.249 0.000 2.348 41 D HA -0.133 4.896 4.640 0.649 0.000 0.216 41 D C 1.902 178.174 176.300 -0.046 0.000 0.970 41 D CA 0.641 54.703 54.000 0.103 0.000 0.889 41 D CB -0.018 40.809 40.800 0.045 0.000 0.912 41 D HN 0.576 nan 8.370 nan 0.000 0.524 42 Q N -0.764 118.951 119.800 -0.142 0.000 2.444 42 Q HA 0.074 4.803 4.340 0.649 0.000 0.206 42 Q C -0.295 175.335 176.000 -0.616 0.000 0.948 42 Q CA 0.372 55.915 55.803 -0.433 0.000 0.946 42 Q CB 0.306 28.678 28.738 -0.611 0.000 1.027 42 Q HN 0.210 nan 8.270 nan 0.000 0.513 43 F N 0.202 120.134 119.950 -0.030 0.000 2.551 43 F HA 0.292 5.209 4.527 0.649 0.000 0.316 43 F C -0.022 175.784 175.800 0.010 0.000 1.089 43 F CA -1.311 56.703 58.000 0.024 0.000 0.915 43 F CB 1.521 40.562 39.000 0.067 0.000 1.186 43 F HN -0.192 nan 8.300 nan 0.000 0.456 44 E N 3.857 124.173 120.200 0.192 0.000 2.134 44 E HA 0.354 5.094 4.350 0.649 0.000 0.278 44 E C -0.740 175.942 176.600 0.136 0.000 0.959 44 E CA -0.739 55.731 56.400 0.117 0.000 0.783 44 E CB 0.816 30.551 29.700 0.058 0.000 1.095 44 E HN 0.604 nan 8.360 nan 0.000 0.399 45 R N 4.382 124.946 120.500 0.107 0.000 2.441 45 R HA 0.333 5.062 4.340 0.649 0.000 0.284 45 R C 0.604 176.939 176.300 0.058 0.000 1.070 45 R CA -0.134 56.015 56.100 0.081 0.000 1.047 45 R CB 0.903 31.244 30.300 0.068 0.000 1.016 45 R HN 0.654 nan 8.270 nan 0.000 0.477 46 I N 0.176 120.769 120.570 0.037 0.000 3.650 46 I HA 0.133 4.692 4.170 0.649 0.000 0.261 46 I C 0.260 176.380 176.117 0.003 0.000 1.154 46 I CA 0.141 61.455 61.300 0.023 0.000 1.418 46 I CB 0.506 38.518 38.000 0.021 0.000 1.539 46 I HN 0.455 nan 8.210 nan 0.000 0.449 47 K N 0.557 120.942 120.400 -0.026 0.000 2.557 47 K HA 0.339 5.049 4.320 0.649 0.000 0.261 47 K C -1.213 175.367 176.600 -0.034 0.000 0.932 47 K CA -0.446 55.829 56.287 -0.020 0.000 0.829 47 K CB 2.151 34.632 32.500 -0.032 0.000 1.358 47 K HN -0.165 nan 8.250 nan 0.000 0.430 48 T N 4.357 118.920 114.554 0.014 0.000 2.814 48 T HA 0.230 4.969 4.350 0.649 0.000 0.297 48 T C 0.968 175.685 174.700 0.029 0.000 0.956 48 T CA -0.209 61.888 62.100 -0.005 0.000 1.123 48 T CB 0.412 69.289 68.868 0.014 0.000 0.902 48 T HN 0.477 nan 8.240 nan 0.000 0.528 49 L N 2.161 123.341 121.223 -0.072 0.000 2.638 49 L HA 0.426 5.156 4.340 0.649 0.000 0.232 49 L C 1.212 178.121 176.870 0.064 0.000 1.099 49 L CA -0.210 54.620 54.840 -0.015 0.000 0.883 49 L CB 0.296 42.226 42.059 -0.215 0.000 1.136 49 L HN 0.801 nan 8.230 nan 0.000 0.492 50 G N -1.204 107.394 108.800 -0.338 0.000 2.411 50 G HA2 0.390 4.739 3.960 0.649 0.000 0.295 50 G HA3 0.390 4.739 3.960 0.649 0.000 0.295 50 G C -1.588 172.976 174.900 -0.560 0.000 1.542 50 G CA -0.269 44.514 45.100 -0.527 0.000 0.814 50 G HN -0.287 nan 8.290 nan 0.000 0.557 51 T N -1.307 112.927 114.554 -0.533 0.000 2.907 51 T HA 0.922 5.661 4.350 0.649 0.000 0.290 51 T C 0.160 174.721 174.700 -0.232 0.000 1.066 51 T CA 0.381 62.270 62.100 -0.350 0.000 1.012 51 T CB 1.866 70.537 68.868 -0.328 0.000 1.184 51 T HN 1.758 nan 8.240 nan 0.000 0.522 52 G N -0.036 108.631 108.800 -0.222 0.000 2.649 52 G HA2 0.454 4.803 3.960 0.649 0.000 0.290 52 G HA3 0.454 4.803 3.960 0.649 0.000 0.290 52 G C 0.878 175.608 174.900 -0.284 0.000 1.426 52 G CA 0.186 45.120 45.100 -0.276 0.000 0.794 52 G HN 0.754 nan 8.290 nan 0.000 0.483 53 S N -0.497 114.981 115.700 -0.369 0.000 2.353 53 S HA -0.104 4.755 4.470 0.649 0.000 0.222 53 S C 1.675 176.196 174.600 -0.132 0.000 1.035 53 S CA 2.211 60.280 58.200 -0.220 0.000 1.025 53 S CB -0.536 62.571 63.200 -0.155 0.000 0.902 53 S HN 1.075 nan 8.310 nan 0.000 0.440 54 F N 0.230 120.162 119.950 -0.030 0.000 2.688 54 F HA 0.777 5.693 4.527 0.649 0.000 0.310 54 F C 0.694 176.439 175.800 -0.092 0.000 1.098 54 F CA -0.799 57.170 58.000 -0.052 0.000 1.228 54 F CB 0.073 39.048 39.000 -0.041 0.000 1.042 54 F HN 0.400 nan 8.300 nan 0.000 0.557 55 G N 0.973 109.594 108.800 -0.298 0.000 2.695 55 G HA2 0.786 5.136 3.960 0.649 0.000 0.290 55 G HA3 0.786 5.136 3.960 0.649 0.000 0.290 55 G C -1.579 173.193 174.900 -0.212 0.000 1.410 55 G CA -1.264 43.705 45.100 -0.219 0.000 0.844 55 G HN 0.333 nan 8.290 nan 0.000 0.478 56 R N -1.693 118.708 120.500 -0.165 0.000 2.716 56 R HA 0.717 5.446 4.340 0.649 0.000 0.271 56 R C -1.997 174.231 176.300 -0.120 0.000 1.028 56 R CA -0.946 55.056 56.100 -0.163 0.000 0.883 56 R CB 1.749 31.957 30.300 -0.152 0.000 1.250 56 R HN 0.428 nan 8.270 nan 0.000 0.465 57 V N 2.028 121.874 119.914 -0.113 0.000 2.487 57 V HA 0.494 5.004 4.120 0.649 0.000 0.298 57 V C -0.336 175.717 176.094 -0.069 0.000 1.028 57 V CA -0.613 61.651 62.300 -0.060 0.000 0.860 57 V CB 1.626 33.442 31.823 -0.011 0.000 0.991 57 V HN 0.629 nan 8.190 nan 0.000 0.427 58 M N 4.363 123.934 119.600 -0.049 0.000 2.528 58 M HA 0.537 5.406 4.480 0.649 0.000 0.321 58 M C -0.843 175.412 176.300 -0.076 0.000 1.153 58 M CA -0.984 54.280 55.300 -0.060 0.000 0.951 58 M CB 2.206 34.788 32.600 -0.029 0.000 1.705 58 M HN 0.469 nan 8.290 nan 0.000 0.451 59 L N 3.805 124.935 121.223 -0.155 0.000 2.410 59 L HA 0.434 5.164 4.340 0.649 0.000 0.273 59 L C -0.642 176.192 176.870 -0.060 0.000 1.144 59 L CA 0.049 54.751 54.840 -0.229 0.000 0.863 59 L CB 0.552 42.354 42.059 -0.429 0.000 1.140 59 L HN 0.535 nan 8.230 nan 0.000 0.463 60 V N 2.176 122.110 119.914 0.034 0.000 3.040 60 V HA 0.661 5.171 4.120 0.649 0.000 0.312 60 V C -0.763 175.464 176.094 0.222 0.000 1.115 60 V CA -1.112 61.276 62.300 0.146 0.000 0.998 60 V CB 1.821 33.737 31.823 0.155 0.000 1.042 60 V HN 0.805 nan 8.190 nan 0.000 0.433 61 K N 1.373 121.894 120.400 0.202 0.000 2.323 61 K HA 0.395 5.105 4.320 0.649 0.000 0.259 61 K C -0.669 176.058 176.600 0.212 0.000 0.947 61 K CA -0.641 55.676 56.287 0.049 0.000 0.819 61 K CB 1.035 33.448 32.500 -0.145 0.000 1.109 61 K HN 1.083 nan 8.250 nan 0.000 0.429 62 H N 5.733 124.879 119.070 0.128 0.000 2.878 62 H HA 0.044 4.991 4.556 0.651 0.000 0.290 62 H C 0.727 175.963 175.328 -0.153 0.000 1.065 62 H CA 0.009 56.017 56.048 -0.066 0.000 1.477 62 H CB 0.862 30.738 29.762 0.190 0.000 1.484 62 H HN 0.693 nan 8.280 nan 0.000 0.504 63 M N 3.457 122.785 119.600 -0.454 0.000 2.175 63 M HA -0.149 4.720 4.480 0.649 0.000 0.264 63 M C 2.203 178.284 176.300 -0.365 0.000 1.063 63 M CA 1.429 56.530 55.300 -0.332 0.000 1.119 63 M CB -0.024 32.413 32.600 -0.271 0.000 1.377 63 M HN 0.592 nan 8.290 nan 0.000 0.415 64 E N 0.117 119.963 120.200 -0.589 0.000 2.110 64 E HA -0.161 4.578 4.350 0.649 0.000 0.193 64 E C 1.761 178.229 176.600 -0.221 0.000 0.988 64 E CA 2.112 58.273 56.400 -0.399 0.000 0.804 64 E CB -0.036 29.391 29.700 -0.455 0.000 0.745 64 E HN 0.578 nan 8.360 nan 0.000 0.458 65 T N -5.068 109.371 114.554 -0.191 0.000 2.990 65 T HA 0.317 5.057 4.350 0.649 0.000 0.249 65 T C 1.638 176.323 174.700 -0.025 0.000 1.039 65 T CA 0.380 62.479 62.100 -0.003 0.000 1.036 65 T CB 0.305 69.290 68.868 0.195 0.000 0.994 65 T HN 0.299 nan 8.240 nan 0.000 0.489 66 G N 2.180 110.932 108.800 -0.081 0.000 2.168 66 G HA2 -0.258 4.091 3.960 0.649 0.000 0.263 66 G HA3 -0.258 4.091 3.960 0.649 0.000 0.263 66 G C -0.080 174.718 174.900 -0.169 0.000 0.977 66 G CA -0.029 45.002 45.100 -0.116 0.000 0.659 66 G HN 0.601 nan 8.290 nan 0.000 0.533 67 N N 0.590 119.234 118.700 -0.094 0.000 2.518 67 N HA 0.395 5.525 4.740 0.649 0.000 0.266 67 N C 0.090 175.350 175.510 -0.416 0.000 1.196 67 N CA 0.175 53.091 53.050 -0.224 0.000 0.947 67 N CB 0.354 38.694 38.487 -0.245 0.000 1.098 67 N HN 0.482 nan 8.380 nan 0.000 0.450 68 H N 0.712 119.626 119.070 -0.261 0.000 2.467 68 H HA 0.399 5.343 4.556 0.648 0.000 0.331 68 H C -0.610 174.501 175.328 -0.361 0.000 1.120 68 H CA 0.015 55.951 56.048 -0.188 0.000 1.270 68 H CB 0.639 30.359 29.762 -0.069 0.000 1.466 68 H HN 0.432 nan 8.280 nan 0.000 0.504 69 Y N -0.268 120.189 120.300 0.262 0.000 2.609 69 Y HA 0.560 5.495 4.550 0.642 0.000 0.342 69 Y C -0.436 175.542 175.900 0.129 0.000 1.058 69 Y CA -1.406 56.835 58.100 0.235 0.000 1.055 69 Y CB 1.515 40.115 38.460 0.233 0.000 1.292 69 Y HN 0.706 nan 8.280 nan 0.000 0.476 70 A N 2.391 125.424 122.820 0.354 0.000 2.260 70 A HA 0.647 5.356 4.320 0.649 0.000 0.308 70 A C -0.739 176.916 177.584 0.119 0.000 1.254 70 A CA -0.542 51.615 52.037 0.200 0.000 0.874 70 A CB 0.162 19.314 19.000 0.254 0.000 1.153 70 A HN 0.773 nan 8.150 nan 0.000 0.527 71 M N 3.571 123.191 119.600 0.034 0.000 2.072 71 M HA 0.336 5.206 4.480 0.649 0.000 0.331 71 M C -0.319 175.970 176.300 -0.019 0.000 1.004 71 M CA -0.420 54.863 55.300 -0.028 0.000 0.952 71 M CB 0.685 33.225 32.600 -0.100 0.000 1.511 71 M HN 0.677 nan 8.290 nan 0.000 0.422 72 K N 5.640 126.028 120.400 -0.020 0.000 2.276 72 K HA 0.473 5.182 4.320 0.649 0.000 0.285 72 K C -1.513 175.024 176.600 -0.106 0.000 1.062 72 K CA -0.188 56.075 56.287 -0.040 0.000 0.918 72 K CB 0.549 33.046 32.500 -0.005 0.000 1.055 72 K HN 0.711 nan 8.250 nan 0.000 0.477 73 I N 5.759 126.242 120.570 -0.146 0.000 2.389 73 I HA 0.236 4.795 4.170 0.649 0.000 0.288 73 I C -1.050 174.911 176.117 -0.260 0.000 0.999 73 I CA -0.996 60.128 61.300 -0.293 0.000 1.129 73 I CB 1.328 39.190 38.000 -0.229 0.000 1.288 73 I HN 0.345 nan 8.210 nan 0.000 0.444 74 L N 5.221 126.236 121.223 -0.347 0.000 2.329 74 L HA 0.415 5.145 4.340 0.649 0.000 0.279 74 L C -0.102 176.578 176.870 -0.317 0.000 1.014 74 L CA -0.500 54.215 54.840 -0.210 0.000 0.814 74 L CB 1.295 43.265 42.059 -0.148 0.000 1.257 74 L HN 0.509 nan 8.230 nan 0.000 0.424 75 D N 2.601 122.898 120.400 -0.172 0.000 2.325 75 D HA 0.086 5.115 4.640 0.649 0.000 0.251 75 D C 0.964 177.137 176.300 -0.213 0.000 1.196 75 D CA 0.006 53.899 54.000 -0.179 0.000 0.866 75 D CB 1.170 41.924 40.800 -0.077 0.000 1.101 75 D HN 0.444 nan 8.370 nan 0.000 0.476 76 K N 2.463 122.667 120.400 -0.327 0.000 2.063 76 K HA -0.201 4.508 4.320 0.649 0.000 0.208 76 K C 1.875 178.424 176.600 -0.084 0.000 1.048 76 K CA 1.326 57.375 56.287 -0.397 0.000 0.928 76 K CB 0.174 32.408 32.500 -0.444 0.000 0.713 76 K HN 0.560 nan 8.250 nan 0.000 0.442 77 Q N 0.603 120.376 119.800 -0.045 0.000 2.084 77 Q HA -0.157 4.573 4.340 0.649 0.000 0.202 77 Q C 1.987 177.995 176.000 0.014 0.000 0.978 77 Q CA 1.427 57.235 55.803 0.008 0.000 0.844 77 Q CB -0.015 28.724 28.738 0.002 0.000 0.898 77 Q HN 0.250 nan 8.270 nan 0.000 0.426 78 K N 0.069 120.474 120.400 0.008 0.000 2.057 78 K HA -0.108 4.601 4.320 0.649 0.000 0.207 78 K C 2.135 178.754 176.600 0.032 0.000 1.049 78 K CA 1.220 57.540 56.287 0.054 0.000 0.931 78 K CB -0.120 32.439 32.500 0.098 0.000 0.714 78 K HN 0.027 nan 8.250 nan 0.000 0.440 79 V N 1.251 121.121 119.914 -0.073 0.000 2.287 79 V HA -0.250 4.260 4.120 0.649 0.000 0.248 79 V C 2.312 178.339 176.094 -0.111 0.000 1.053 79 V CA 1.628 63.754 62.300 -0.290 0.000 1.027 79 V CB -0.401 31.253 31.823 -0.283 0.000 0.646 79 V HN 0.092 nan 8.190 nan 0.000 0.447 80 V N -0.423 119.503 119.914 0.019 0.000 2.343 80 V HA -0.268 4.241 4.120 0.649 0.000 0.247 80 V C 2.410 178.501 176.094 -0.005 0.000 1.051 80 V CA 2.036 64.344 62.300 0.013 0.000 1.036 80 V CB -0.695 31.155 31.823 0.045 0.000 0.654 80 V HN 0.541 nan 8.190 nan 0.000 0.451 81 K N -0.254 120.153 120.400 0.012 0.000 2.147 81 K HA -0.061 4.648 4.320 0.649 0.000 0.205 81 K C 1.789 178.409 176.600 0.033 0.000 1.049 81 K CA 1.155 57.457 56.287 0.024 0.000 0.936 81 K CB -0.177 32.345 32.500 0.037 0.000 0.722 81 K HN 0.374 nan 8.250 nan 0.000 0.446 82 L N 0.661 121.905 121.223 0.036 0.000 2.591 82 L HA 0.058 4.787 4.340 0.649 0.000 0.228 82 L C -0.024 176.868 176.870 0.037 0.000 1.133 82 L CA 0.160 55.043 54.840 0.072 0.000 0.880 82 L CB -0.069 42.092 42.059 0.170 0.000 1.033 82 L HN 0.128 nan 8.230 nan 0.000 0.450 83 K N 0.139 120.530 120.400 -0.016 0.000 3.117 83 K HA -0.209 4.501 4.320 0.649 0.000 0.269 83 K C 0.150 176.706 176.600 -0.073 0.000 1.098 83 K CA 0.231 56.493 56.287 -0.041 0.000 0.785 83 K CB -1.070 31.420 32.500 -0.016 0.000 1.242 83 K HN 0.319 nan 8.250 nan 0.000 0.491 84 Q N -0.455 119.276 119.800 -0.115 0.000 2.175 84 Q HA 0.239 4.968 4.340 0.649 0.000 0.225 84 Q C 1.456 177.378 176.000 -0.129 0.000 0.837 84 Q CA -0.009 55.714 55.803 -0.134 0.000 1.032 84 Q CB 0.272 28.828 28.738 -0.303 0.000 1.137 84 Q HN 0.468 nan 8.270 nan 0.000 0.483 85 I N 0.290 120.791 120.570 -0.115 0.000 2.113 85 I HA -0.303 4.257 4.170 0.649 0.000 0.238 85 I C 2.319 178.407 176.117 -0.048 0.000 1.070 85 I CA 1.439 62.676 61.300 -0.104 0.000 1.332 85 I CB -0.022 37.797 38.000 -0.302 0.000 1.044 85 I HN 0.177 nan 8.210 nan 0.000 0.402 86 E N 0.586 120.730 120.200 -0.094 0.000 2.077 86 E HA -0.246 4.493 4.350 0.649 0.000 0.193 86 E C 2.077 178.745 176.600 0.114 0.000 0.989 86 E CA 1.698 58.084 56.400 -0.023 0.000 0.800 86 E CB -0.219 29.442 29.700 -0.066 0.000 0.746 86 E HN 0.536 nan 8.360 nan 0.000 0.452 87 H N -1.522 117.604 119.070 0.094 0.000 2.387 87 H HA -0.068 4.879 4.556 0.652 0.000 0.299 87 H C 1.831 177.238 175.328 0.131 0.000 1.090 87 H CA 1.347 57.475 56.048 0.133 0.000 1.332 87 H CB 0.186 30.042 29.762 0.156 0.000 1.386 87 H HN 0.156 nan 8.280 nan 0.000 0.516 88 T N 0.729 115.422 114.554 0.231 0.000 2.812 88 T HA -0.078 4.662 4.350 0.649 0.000 0.264 88 T C 2.142 177.020 174.700 0.297 0.000 1.042 88 T CA 0.699 62.937 62.100 0.230 0.000 1.140 88 T CB -0.125 68.847 68.868 0.174 0.000 0.870 88 T HN 0.207 nan 8.240 nan 0.000 0.445 89 L N 1.170 122.556 121.223 0.273 0.000 2.046 89 L HA -0.116 4.613 4.340 0.649 0.000 0.208 89 L C 2.595 179.575 176.870 0.183 0.000 1.077 89 L CA 0.918 55.897 54.840 0.232 0.000 0.747 89 L CB -0.691 41.456 42.059 0.148 0.000 0.896 89 L HN 0.201 nan 8.230 nan 0.000 0.432 90 N N 0.257 119.093 118.700 0.226 0.000 2.036 90 N HA -0.265 4.865 4.740 0.649 0.000 0.195 90 N C 1.754 177.439 175.510 0.292 0.000 1.037 90 N CA 1.670 54.890 53.050 0.284 0.000 0.855 90 N CB -0.305 38.377 38.487 0.324 0.000 1.033 90 N HN 0.420 nan 8.380 nan 0.000 0.423 91 E N 0.914 121.278 120.200 0.274 0.000 2.058 91 E HA -0.215 4.525 4.350 0.649 0.000 0.194 91 E C 1.921 178.631 176.600 0.184 0.000 0.997 91 E CA 1.198 57.764 56.400 0.277 0.000 0.801 91 E CB 0.053 29.907 29.700 0.257 0.000 0.746 91 E HN 0.137 nan 8.360 nan 0.000 0.450 92 K N 1.017 121.491 120.400 0.124 0.000 2.057 92 K HA -0.179 4.530 4.320 0.649 0.000 0.206 92 K C 2.320 178.885 176.600 -0.057 0.000 1.050 92 K CA 1.300 57.559 56.287 -0.047 0.000 0.935 92 K CB -0.272 32.042 32.500 -0.310 0.000 0.715 92 K HN 0.066 nan 8.250 nan 0.000 0.439 93 R N 0.453 120.953 120.500 -0.000 0.000 2.081 93 R HA -0.052 4.677 4.340 0.649 0.000 0.235 93 R C 2.457 178.876 176.300 0.198 0.000 1.131 93 R CA 1.409 57.505 56.100 -0.007 0.000 0.960 93 R CB -0.215 30.018 30.300 -0.112 0.000 0.856 93 R HN 0.198 nan 8.270 nan 0.000 0.436 94 I N 0.582 121.369 120.570 0.361 0.000 2.202 94 I HA -0.276 4.284 4.170 0.649 0.000 0.242 94 I C 2.154 178.422 176.117 0.252 0.000 1.091 94 I CA 1.091 62.669 61.300 0.464 0.000 1.368 94 I CB -0.135 38.162 38.000 0.496 0.000 1.058 94 I HN 0.204 nan 8.210 nan 0.000 0.410 95 L N 0.461 121.727 121.223 0.072 0.000 2.201 95 L HA -0.196 4.534 4.340 0.649 0.000 0.212 95 L C 2.568 179.426 176.870 -0.019 0.000 1.105 95 L CA 0.964 55.757 54.840 -0.078 0.000 0.775 95 L CB -0.457 41.501 42.059 -0.169 0.000 0.913 95 L HN 0.392 nan 8.230 nan 0.000 0.440 96 Q N -0.270 119.525 119.800 -0.009 0.000 2.369 96 Q HA -0.045 4.685 4.340 0.649 0.000 0.206 96 Q C 1.719 177.727 176.000 0.013 0.000 0.963 96 Q CA 1.398 57.182 55.803 -0.031 0.000 0.894 96 Q CB -0.227 28.463 28.738 -0.080 0.000 0.965 96 Q HN 0.309 nan 8.270 nan 0.000 0.475 97 A N 0.633 123.506 122.820 0.088 0.000 2.140 97 A HA 0.344 5.053 4.320 0.649 0.000 0.209 97 A C 0.933 178.698 177.584 0.302 0.000 1.181 97 A CA 0.272 52.369 52.037 0.100 0.000 0.824 97 A CB -0.002 18.947 19.000 -0.085 0.000 0.879 97 A HN 0.325 nan 8.150 nan 0.000 0.480 98 V N -1.539 118.585 119.914 0.350 0.000 3.214 98 V HA 0.541 5.050 4.120 0.649 0.000 0.306 98 V C -0.323 175.939 176.094 0.280 0.000 1.078 98 V CA -0.558 61.997 62.300 0.426 0.000 1.077 98 V CB 1.128 33.188 31.823 0.395 0.000 1.121 98 V HN 0.452 nan 8.190 nan 0.000 0.468 99 N N 0.605 119.490 118.700 0.309 0.000 2.697 99 N HA 0.553 5.683 4.740 0.649 0.000 0.271 99 N C -2.028 173.519 175.510 0.060 0.000 1.149 99 N CA -0.452 52.686 53.050 0.146 0.000 0.939 99 N CB 1.279 39.848 38.487 0.137 0.000 1.534 99 N HN 0.802 nan 8.380 nan 0.000 0.556 100 F N 4.546 124.340 119.950 -0.261 0.000 2.672 100 F HA 0.475 5.382 4.527 0.632 0.000 0.311 100 F C -2.087 173.485 175.800 -0.379 0.000 1.113 100 F CA -1.550 56.192 58.000 -0.430 0.000 0.996 100 F CB 1.839 40.379 39.000 -0.766 0.000 1.286 100 F HN 0.263 nan 8.300 nan 0.000 0.441 101 P HA -0.076 nan 4.420 nan 0.000 0.225 101 P C 0.546 177.416 177.300 -0.715 0.000 1.148 101 P CA 1.391 63.873 63.100 -1.029 0.000 0.779 101 P CB -0.050 30.730 31.700 -1.533 0.000 0.780 102 F N -1.212 118.650 119.950 -0.148 0.000 2.647 102 F HA 0.322 4.886 4.527 0.063 0.000 0.300 102 F C 0.997 176.880 175.800 0.138 0.000 1.106 102 F CA -0.683 57.342 58.000 0.042 0.000 1.313 102 F CB -0.412 38.649 39.000 0.102 0.000 1.007 102 F HN -0.230 nan 8.300 nan 0.000 0.536 103 L N 0.181 121.532 121.223 0.214 0.000 2.333 103 L HA 0.513 5.242 4.340 0.649 0.000 0.269 103 L C 0.313 177.239 176.870 0.093 0.000 1.010 103 L CA -0.831 54.119 54.840 0.183 0.000 0.818 103 L CB 2.218 44.386 42.059 0.183 0.000 1.306 103 L HN 0.021 nan 8.230 nan 0.000 0.430 104 T N -1.322 113.275 114.554 0.072 0.000 3.145 104 T HA 0.243 4.983 4.350 0.649 0.000 0.362 104 T C 0.007 174.704 174.700 -0.004 0.000 1.340 104 T CA -0.950 61.183 62.100 0.055 0.000 1.069 104 T CB 0.106 69.034 68.868 0.100 0.000 1.129 104 T HN 0.613 nan 8.240 nan 0.000 0.585 105 K N 3.450 123.845 120.400 -0.008 0.000 2.344 105 K HA 0.166 4.876 4.320 0.649 0.000 0.260 105 K C -0.209 176.366 176.600 -0.041 0.000 0.988 105 K CA -0.595 55.674 56.287 -0.030 0.000 0.909 105 K CB 0.440 32.938 32.500 -0.002 0.000 0.968 105 K HN 0.513 nan 8.250 nan 0.000 0.505 106 L N 2.649 123.835 121.223 -0.062 0.000 2.410 106 L HA 0.005 4.735 4.340 0.649 0.000 0.273 106 L C 1.443 178.222 176.870 -0.152 0.000 1.152 106 L CA -0.330 54.462 54.840 -0.080 0.000 0.855 106 L CB 0.754 42.768 42.059 -0.075 0.000 1.129 106 L HN 0.778 nan 8.230 nan 0.000 0.463 107 E N 3.016 123.076 120.200 -0.233 0.000 2.086 107 E HA 0.107 4.846 4.350 0.649 0.000 0.190 107 E C -0.305 175.765 176.600 -0.884 0.000 0.975 107 E CA 1.034 57.081 56.400 -0.588 0.000 0.813 107 E CB 0.229 29.497 29.700 -0.721 0.000 0.768 107 E HN 0.396 nan 8.360 nan 0.000 0.457 108 F N -0.643 119.252 119.950 -0.091 0.000 2.631 108 F HA 0.367 5.285 4.527 0.650 0.000 0.308 108 F C -0.117 175.714 175.800 0.052 0.000 1.097 108 F CA -1.098 56.920 58.000 0.030 0.000 0.952 108 F CB 1.869 40.956 39.000 0.146 0.000 1.307 108 F HN -0.277 nan 8.300 nan 0.000 0.450 109 S N 1.093 116.991 115.700 0.329 0.000 2.579 109 S HA 0.953 5.813 4.470 0.649 0.000 0.272 109 S C -1.352 173.508 174.600 0.432 0.000 1.141 109 S CA -0.736 57.582 58.200 0.197 0.000 0.843 109 S CB 2.635 65.807 63.200 -0.047 0.000 1.122 109 S HN 0.995 nan 8.310 nan 0.000 0.468 110 F N -1.785 118.375 119.950 0.350 0.000 2.978 110 F HA 0.813 5.729 4.527 0.649 0.000 0.324 110 F C -1.608 174.440 175.800 0.413 0.000 1.157 110 F CA -1.134 57.053 58.000 0.311 0.000 0.879 110 F CB 0.827 39.913 39.000 0.143 0.000 1.364 110 F HN 0.922 nan 8.300 nan 0.000 0.465 111 K N -0.236 120.424 120.400 0.432 0.000 2.509 111 K HA 0.766 5.476 4.320 0.649 0.000 0.266 111 K C -2.137 174.625 176.600 0.270 0.000 0.987 111 K CA -0.730 55.698 56.287 0.235 0.000 0.868 111 K CB 3.003 35.504 32.500 0.001 0.000 1.421 111 K HN 0.782 nan 8.250 nan 0.000 0.444 112 D N -0.641 119.884 120.400 0.208 0.000 2.846 112 D HA 0.148 5.177 4.640 0.649 0.000 0.273 112 D C 0.221 176.559 176.300 0.064 0.000 1.145 112 D CA -0.655 53.430 54.000 0.142 0.000 1.091 112 D CB 0.059 40.952 40.800 0.154 0.000 1.364 112 D HN 0.640 nan 8.370 nan 0.000 0.613 113 N N -1.072 117.663 118.700 0.058 0.000 2.205 113 N HA -0.103 5.027 4.740 0.649 0.000 0.186 113 N C 1.075 176.581 175.510 -0.007 0.000 1.015 113 N CA 1.294 54.362 53.050 0.031 0.000 0.862 113 N CB 0.039 38.548 38.487 0.037 0.000 0.986 113 N HN 0.200 nan 8.380 nan 0.000 0.429 114 S N -0.753 114.934 115.700 -0.020 0.000 2.599 114 S HA 0.189 5.049 4.470 0.649 0.000 0.236 114 S C 0.064 174.554 174.600 -0.183 0.000 1.077 114 S CA -0.179 57.979 58.200 -0.071 0.000 0.906 114 S CB 0.431 63.611 63.200 -0.033 0.000 0.804 114 S HN 0.239 nan 8.310 nan 0.000 0.497 115 N N 0.774 119.338 118.700 -0.228 0.000 2.312 115 N HA 0.540 5.670 4.740 0.649 0.000 0.296 115 N C -1.356 173.730 175.510 -0.706 0.000 1.193 115 N CA -0.423 52.317 53.050 -0.516 0.000 0.773 115 N CB 1.492 39.576 38.487 -0.672 0.000 1.435 115 N HN 0.076 nan 8.380 nan 0.000 0.484 116 L N 1.057 121.719 121.223 -0.934 0.000 2.331 116 L HA 0.542 5.272 4.340 0.649 0.000 0.275 116 L C -1.075 175.198 176.870 -0.995 0.000 1.022 116 L CA -0.766 53.458 54.840 -1.027 0.000 0.812 116 L CB 0.733 41.978 42.059 -1.356 0.000 1.257 116 L HN 0.416 nan 8.230 nan 0.000 0.435 117 Y N 2.057 122.074 120.300 -0.472 0.000 2.406 117 Y HA 0.631 5.569 4.550 0.647 0.000 0.340 117 Y C -0.268 175.430 175.900 -0.337 0.000 0.975 117 Y CA -0.647 57.123 58.100 -0.551 0.000 1.056 117 Y CB 2.215 39.905 38.460 -1.283 0.000 1.210 117 Y HN 0.404 nan 8.280 nan 0.000 0.448 118 M N 3.907 123.465 119.600 -0.070 0.000 2.204 118 M HA 0.560 5.430 4.480 0.649 0.000 0.293 118 M C -1.611 174.670 176.300 -0.031 0.000 0.994 118 M CA -0.818 54.475 55.300 -0.011 0.000 0.925 118 M CB 2.163 34.795 32.600 0.054 0.000 1.577 118 M HN 0.320 nan 8.290 nan 0.000 0.439 119 V N 4.744 124.653 119.914 -0.009 0.000 2.409 119 V HA 0.621 5.130 4.120 0.649 0.000 0.291 119 V C -0.339 175.756 176.094 0.000 0.000 1.020 119 V CA -0.326 61.965 62.300 -0.015 0.000 0.848 119 V CB 1.755 33.562 31.823 -0.027 0.000 0.990 119 V HN 0.914 nan 8.190 nan 0.000 0.430 120 M N 2.205 121.851 119.600 0.077 0.000 2.631 120 M HA 0.469 5.339 4.480 0.649 0.000 0.288 120 M C -0.208 176.284 176.300 0.320 0.000 1.260 120 M CA -0.637 54.742 55.300 0.132 0.000 0.842 120 M CB 2.414 35.085 32.600 0.118 0.000 1.743 120 M HN 0.659 nan 8.290 nan 0.000 0.461 121 E N 1.212 121.591 120.200 0.297 0.000 2.529 121 E HA -0.106 4.634 4.350 0.649 0.000 0.259 121 E C -1.590 175.210 176.600 0.333 0.000 0.966 121 E CA 0.215 56.816 56.400 0.335 0.000 0.937 121 E CB 0.537 30.358 29.700 0.202 0.000 0.923 121 E HN 0.454 nan 8.360 nan 0.000 0.468 122 Y N 3.782 124.208 120.300 0.210 0.000 2.359 122 Y HA 0.378 5.326 4.550 0.664 0.000 0.334 122 Y C -0.599 175.405 175.900 0.173 0.000 1.058 122 Y CA -0.902 57.303 58.100 0.176 0.000 1.244 122 Y CB 0.799 39.346 38.460 0.144 0.000 1.187 122 Y HN 0.480 nan 8.280 nan 0.000 0.510 123 A N 9.720 132.427 122.820 -0.189 0.000 2.294 123 A HA 0.399 5.109 4.320 0.649 0.000 0.316 123 A C -2.018 175.282 177.584 -0.474 0.000 1.359 123 A CA -1.520 50.384 52.037 -0.221 0.000 0.956 123 A CB 0.095 19.122 19.000 0.045 0.000 1.155 123 A HN 0.721 nan 8.150 nan 0.000 0.544 124 P HA -0.017 nan 4.420 nan 0.000 0.236 124 P C 1.283 178.658 177.300 0.126 0.000 1.177 124 P CA 1.171 64.085 63.100 -0.311 0.000 0.773 124 P CB 0.235 31.837 31.700 -0.164 0.000 0.878 125 G N -0.352 108.479 108.800 0.052 0.000 2.744 125 G HA2 0.294 4.643 3.960 0.649 0.000 0.211 125 G HA3 0.294 4.643 3.960 0.649 0.000 0.211 125 G C 0.843 175.811 174.900 0.113 0.000 1.143 125 G CA 0.477 45.635 45.100 0.097 0.000 0.788 125 G HN 0.611 nan 8.290 nan 0.000 0.534 126 G N -0.313 108.373 108.800 -0.190 0.000 2.728 126 G HA2 -0.161 4.189 3.960 0.649 0.000 0.294 126 G HA3 -0.161 4.189 3.960 0.649 0.000 0.294 126 G C -0.459 174.345 174.900 -0.160 0.000 1.342 126 G CA -0.468 44.217 45.100 -0.691 0.000 0.866 126 G HN 0.452 nan 8.290 nan 0.000 0.534 127 E N -0.124 120.000 120.200 -0.126 0.000 2.354 127 E HA 0.349 5.089 4.350 0.649 0.000 0.269 127 E C 1.703 178.444 176.600 0.235 0.000 1.036 127 E CA -0.162 56.297 56.400 0.099 0.000 0.876 127 E CB 1.169 30.962 29.700 0.156 0.000 1.009 127 E HN 0.559 nan 8.360 nan 0.000 0.416 128 M N 3.286 123.009 119.600 0.205 0.000 2.089 128 M HA -0.248 4.621 4.480 0.649 0.000 0.257 128 M C 1.830 178.276 176.300 0.244 0.000 1.071 128 M CA 1.755 57.184 55.300 0.216 0.000 1.096 128 M CB -0.183 32.454 32.600 0.062 0.000 1.330 128 M HN 0.748 nan 8.290 nan 0.000 0.403 129 F N 0.735 120.726 119.950 0.070 0.000 2.063 129 F HA -0.349 4.563 4.527 0.643 0.000 0.298 129 F C 2.195 177.991 175.800 -0.006 0.000 1.105 129 F CA 2.508 60.524 58.000 0.027 0.000 1.215 129 F CB -0.717 38.300 39.000 0.028 0.000 0.972 129 F HN 0.195 nan 8.300 nan 0.000 0.483 130 S N -0.630 115.080 115.700 0.018 0.000 2.368 130 S HA -0.218 4.642 4.470 0.649 0.000 0.225 130 S C 1.831 176.249 174.600 -0.303 0.000 1.030 130 S CA 1.384 59.463 58.200 -0.202 0.000 0.999 130 S CB -0.672 62.390 63.200 -0.231 0.000 0.844 130 S HN 0.571 nan 8.310 nan 0.000 0.459 131 H N 0.069 119.106 119.070 -0.054 0.000 2.436 131 H HA 0.115 5.061 4.556 0.651 0.000 0.294 131 H C 2.185 177.489 175.328 -0.040 0.000 1.048 131 H CA 0.919 56.938 56.048 -0.049 0.000 1.353 131 H CB -0.408 29.331 29.762 -0.038 0.000 1.414 131 H HN 0.229 nan 8.280 nan 0.000 0.536 132 L N 1.280 122.507 121.223 0.007 0.000 2.027 132 L HA -0.094 4.636 4.340 0.649 0.000 0.206 132 L C 2.412 179.059 176.870 -0.372 0.000 1.074 132 L CA 1.388 55.991 54.840 -0.394 0.000 0.745 132 L CB -0.284 41.454 42.059 -0.535 0.000 0.898 132 L HN -0.062 nan 8.230 nan 0.000 0.433 133 R N -0.274 119.979 120.500 -0.413 0.000 2.073 133 R HA -0.140 4.589 4.340 0.649 0.000 0.234 133 R C 2.389 178.539 176.300 -0.249 0.000 1.134 133 R CA 1.618 57.479 56.100 -0.399 0.000 0.952 133 R CB -0.805 29.125 30.300 -0.618 0.000 0.850 133 R HN 0.443 nan 8.270 nan 0.000 0.433 134 R N 0.691 121.066 120.500 -0.209 0.000 2.070 134 R HA -0.046 4.683 4.340 0.649 0.000 0.233 134 R C 2.273 178.520 176.300 -0.088 0.000 1.137 134 R CA 1.486 57.510 56.100 -0.128 0.000 0.945 134 R CB -0.253 29.983 30.300 -0.107 0.000 0.845 134 R HN 0.133 nan 8.270 nan 0.000 0.430 135 I N -0.562 119.965 120.570 -0.071 0.000 2.617 135 I HA 0.007 4.567 4.170 0.649 0.000 0.256 135 I C 1.753 177.831 176.117 -0.066 0.000 1.167 135 I CA 1.054 62.333 61.300 -0.035 0.000 1.469 135 I CB 0.132 38.154 38.000 0.037 0.000 1.098 135 I HN 0.686 nan 8.210 nan 0.000 0.436 136 G N 1.420 110.141 108.800 -0.131 0.000 2.850 136 G HA2 -0.230 4.120 3.960 0.649 0.000 0.207 136 G HA3 -0.230 4.120 3.960 0.649 0.000 0.207 136 G C 0.512 175.291 174.900 -0.203 0.000 1.302 136 G CA 0.090 45.108 45.100 -0.136 0.000 0.832 136 G HN 0.469 nan 8.290 nan 0.000 0.543 137 R N -0.861 119.520 120.500 -0.198 0.000 2.733 137 R HA 0.733 5.463 4.340 0.649 0.000 0.272 137 R C -1.185 175.045 176.300 -0.116 0.000 1.029 137 R CA -0.951 54.986 56.100 -0.271 0.000 0.888 137 R CB 0.570 30.784 30.300 -0.145 0.000 1.251 137 R HN 0.286 nan 8.270 nan 0.000 0.464 141 P HA -0.147 nan 4.420 nan 0.000 0.217 141 P C 1.164 178.395 177.300 -0.116 0.000 1.150 141 P CA 1.328 64.326 63.100 -0.171 0.000 0.832 141 P CB -0.059 31.538 31.700 -0.172 0.000 0.787 142 H N -0.256 118.706 119.070 -0.180 0.000 2.290 142 H HA -0.120 4.821 4.556 0.641 0.000 0.298 142 H C 1.911 177.126 175.328 -0.188 0.000 1.087 142 H CA 1.312 57.191 56.048 -0.281 0.000 1.291 142 H CB -0.209 29.407 29.762 -0.242 0.000 1.369 142 H HN -0.005 nan 8.280 nan 0.000 0.492 143 A N 1.000 123.949 122.820 0.214 0.000 1.940 143 A HA -0.210 4.500 4.320 0.649 0.000 0.219 143 A C 2.369 180.154 177.584 0.334 0.000 1.176 143 A CA 1.663 53.910 52.037 0.350 0.000 0.631 143 A CB -0.643 18.584 19.000 0.379 0.000 0.814 143 A HN 0.508 nan 8.150 nan 0.000 0.446 144 R N -1.742 118.824 120.500 0.110 0.000 2.075 144 R HA -0.122 4.607 4.340 0.649 0.000 0.232 144 R C 1.969 178.264 176.300 -0.008 0.000 1.126 144 R CA 1.585 57.595 56.100 -0.150 0.000 0.963 144 R CB -0.469 29.325 30.300 -0.843 0.000 0.858 144 R HN 0.462 nan 8.270 nan 0.000 0.435 145 F N 0.887 120.682 119.950 -0.259 0.000 2.065 145 F HA -0.299 4.644 4.527 0.693 0.000 0.298 145 F C 1.515 177.176 175.800 -0.231 0.000 1.112 145 F CA 1.716 59.507 58.000 -0.349 0.000 1.212 145 F CB -0.575 38.089 39.000 -0.560 0.000 0.975 145 F HN 0.019 nan 8.300 nan 0.000 0.476 146 Y N 0.465 120.726 120.300 -0.066 0.000 2.181 146 Y HA -0.071 4.855 4.550 0.627 0.000 0.288 146 Y C 2.691 178.545 175.900 -0.077 0.000 1.146 146 Y CA 0.746 58.752 58.100 -0.156 0.000 1.164 146 Y CB -1.734 36.757 38.460 0.050 0.000 0.982 146 Y HN 0.177 nan 8.280 nan 0.000 0.515 147 A N 0.393 123.388 122.820 0.291 0.000 1.892 147 A HA -0.205 4.504 4.320 0.649 0.000 0.218 147 A C 2.550 180.311 177.584 0.295 0.000 1.188 147 A CA 2.326 54.593 52.037 0.384 0.000 0.631 147 A CB -1.339 18.081 19.000 0.701 0.000 0.822 147 A HN 0.416 nan 8.150 nan 0.000 0.447 148 A N -0.681 122.260 122.820 0.201 0.000 1.892 148 A HA -0.284 4.426 4.320 0.649 0.000 0.218 148 A C 2.120 179.765 177.584 0.102 0.000 1.188 148 A CA 1.948 54.024 52.037 0.065 0.000 0.631 148 A CB -0.667 18.148 19.000 -0.309 0.000 0.822 148 A HN 0.693 nan 8.150 nan 0.000 0.447 149 Q N -0.797 118.879 119.800 -0.206 0.000 2.119 149 Q HA -0.074 4.655 4.340 0.649 0.000 0.201 149 Q C 1.944 177.860 176.000 -0.140 0.000 0.972 149 Q CA 1.136 56.658 55.803 -0.467 0.000 0.847 149 Q CB -0.234 27.822 28.738 -1.137 0.000 0.903 149 Q HN 0.610 nan 8.270 nan 0.000 0.433 150 I N 0.169 120.661 120.570 -0.130 0.000 2.226 150 I HA -0.197 4.362 4.170 0.649 0.000 0.245 150 I C 2.250 178.214 176.117 -0.255 0.000 1.100 150 I CA 1.037 62.167 61.300 -0.283 0.000 1.374 150 I CB -1.151 36.643 38.000 -0.343 0.000 1.057 150 I HN 0.056 nan 8.210 nan 0.000 0.413 151 V N 1.014 120.979 119.914 0.085 0.000 2.332 151 V HA -0.255 4.255 4.120 0.649 0.000 0.248 151 V C 2.623 178.892 176.094 0.292 0.000 1.055 151 V CA 1.541 64.020 62.300 0.299 0.000 1.038 151 V CB -0.526 31.440 31.823 0.238 0.000 0.651 151 V HN 0.326 nan 8.190 nan 0.000 0.450 152 L N -0.555 120.865 121.223 0.328 0.000 2.093 152 L HA -0.146 4.584 4.340 0.649 0.000 0.208 152 L C 2.600 179.725 176.870 0.424 0.000 1.085 152 L CA 1.793 56.904 54.840 0.452 0.000 0.755 152 L CB -0.817 41.687 42.059 0.742 0.000 0.904 152 L HN 0.360 nan 8.230 nan 0.000 0.435 153 T N -0.495 114.301 114.554 0.403 0.000 2.777 153 T HA -0.109 4.630 4.350 0.649 0.000 0.266 153 T C 1.693 176.464 174.700 0.118 0.000 1.040 153 T CA 1.035 63.284 62.100 0.248 0.000 1.141 153 T CB -0.180 68.870 68.868 0.303 0.000 0.868 153 T HN 0.052 nan 8.240 nan 0.000 0.444 154 F N 1.671 121.511 119.950 -0.184 0.000 2.134 154 F HA 0.028 4.955 4.527 0.667 0.000 0.299 154 F C 2.490 178.016 175.800 -0.457 0.000 1.097 154 F CA 0.451 58.086 58.000 -0.608 0.000 1.264 154 F CB -1.092 37.299 39.000 -1.015 0.000 1.001 154 F HN 0.281 nan 8.300 nan 0.000 0.479 155 E N -0.686 119.618 120.200 0.173 0.000 2.070 155 E HA -0.320 4.420 4.350 0.649 0.000 0.197 155 E C 2.294 178.918 176.600 0.041 0.000 1.004 155 E CA 1.666 58.173 56.400 0.178 0.000 0.805 155 E CB -0.506 29.303 29.700 0.182 0.000 0.744 155 E HN 0.440 nan 8.360 nan 0.000 0.451 156 Y N 0.954 121.128 120.300 -0.211 0.000 2.089 156 Y HA -0.211 4.745 4.550 0.676 0.000 0.282 156 Y C 2.045 177.768 175.900 -0.295 0.000 1.139 156 Y CA 1.921 59.798 58.100 -0.372 0.000 1.123 156 Y CB -0.413 37.443 38.460 -1.006 0.000 0.980 156 Y HN 0.015 nan 8.280 nan 0.000 0.493 157 L N -0.637 120.450 121.223 -0.227 0.000 2.012 157 L HA -0.308 4.422 4.340 0.649 0.000 0.210 157 L C 2.554 179.294 176.870 -0.217 0.000 1.073 157 L CA 1.634 56.322 54.840 -0.255 0.000 0.748 157 L CB -0.903 41.115 42.059 -0.068 0.000 0.891 157 L HN 0.335 nan 8.230 nan 0.000 0.431 158 H N -0.507 118.442 119.070 -0.202 0.000 2.387 158 H HA -0.121 4.832 4.556 0.661 0.000 0.299 158 H C 2.607 177.819 175.328 -0.194 0.000 1.090 158 H CA 1.447 57.392 56.048 -0.172 0.000 1.332 158 H CB -0.559 29.169 29.762 -0.056 0.000 1.386 158 H HN 0.406 nan 8.280 nan 0.000 0.516 159 S N 0.189 115.834 115.700 -0.091 0.000 2.474 159 S HA -0.067 4.792 4.470 0.649 0.000 0.235 159 S C 1.586 176.006 174.600 -0.300 0.000 0.997 159 S CA 0.605 58.706 58.200 -0.165 0.000 0.949 159 S CB -0.217 62.884 63.200 -0.165 0.000 0.766 159 S HN 0.093 nan 8.310 nan 0.000 0.517 160 L N 1.766 122.713 121.223 -0.460 0.000 2.611 160 L HA 0.326 5.055 4.340 0.649 0.000 0.229 160 L C 0.205 176.772 176.870 -0.506 0.000 1.137 160 L CA 0.339 54.783 54.840 -0.661 0.000 0.901 160 L CB -0.961 40.389 42.059 -1.181 0.000 1.098 160 L HN 0.217 nan 8.230 nan 0.000 0.456 161 D N -0.521 119.692 120.400 -0.311 0.000 2.981 161 D HA -0.209 4.820 4.640 0.649 0.000 0.223 161 D C 0.027 176.193 176.300 -0.222 0.000 1.151 161 D CA 0.572 54.432 54.000 -0.234 0.000 0.827 161 D CB -1.370 39.301 40.800 -0.215 0.000 1.101 161 D HN 0.257 nan 8.370 nan 0.000 0.426 162 L N 0.872 121.968 121.223 -0.211 0.000 2.295 162 L HA 0.509 5.238 4.340 0.649 0.000 0.285 162 L C 0.870 177.725 176.870 -0.024 0.000 1.035 162 L CA -0.648 54.122 54.840 -0.117 0.000 0.806 162 L CB 1.489 43.479 42.059 -0.115 0.000 1.214 162 L HN -0.116 nan 8.230 nan 0.000 0.426 163 I N 2.028 122.575 120.570 -0.039 0.000 2.412 163 I HA 0.112 4.672 4.170 0.649 0.000 0.296 163 I C 0.142 176.242 176.117 -0.028 0.000 0.987 163 I CA -0.526 60.741 61.300 -0.055 0.000 1.180 163 I CB 1.812 39.760 38.000 -0.088 0.000 1.340 163 I HN 0.633 nan 8.210 nan 0.000 0.455 164 Y N 6.337 126.492 120.300 -0.242 0.000 2.230 164 Y HA 0.072 5.033 4.550 0.686 0.000 0.294 164 Y C 1.389 177.181 175.900 -0.179 0.000 1.120 164 Y CA 0.852 58.765 58.100 -0.312 0.000 1.129 164 Y CB 0.240 38.480 38.460 -0.367 0.000 1.040 164 Y HN 0.566 nan 8.280 nan 0.000 0.519 165 R N 0.055 120.332 120.500 -0.372 0.000 3.936 165 R HA -0.212 4.517 4.340 0.649 0.000 0.366 165 R C -0.765 175.317 176.300 -0.362 0.000 1.158 165 R CA 1.030 56.950 56.100 -0.298 0.000 0.969 165 R CB -2.228 27.970 30.300 -0.171 0.000 1.504 165 R HN 0.422 nan 8.270 nan 0.000 0.538 166 D N 0.154 120.143 120.400 -0.684 0.000 3.118 166 D HA 0.130 5.159 4.640 0.649 0.000 0.352 166 D C -0.989 175.209 176.300 -0.169 0.000 1.498 166 D CA -0.434 53.344 54.000 -0.370 0.000 0.759 166 D CB 0.352 41.010 40.800 -0.236 0.000 1.251 166 D HN 0.046 nan 8.370 nan 0.000 0.504 167 L N 2.317 123.603 121.223 0.106 0.000 2.477 167 L HA 0.289 5.018 4.340 0.649 0.000 0.272 167 L C -0.009 176.703 176.870 -0.264 0.000 1.157 167 L CA 0.961 55.963 54.840 0.270 0.000 0.889 167 L CB -0.205 42.126 42.059 0.453 0.000 1.158 167 L HN 0.221 nan 8.230 nan 0.000 0.473 168 K N 3.031 123.294 120.400 -0.229 0.000 2.625 168 K HA 0.446 5.155 4.320 0.649 0.000 0.284 168 K C -2.794 173.764 176.600 -0.070 0.000 0.984 168 K CA -1.498 54.505 56.287 -0.472 0.000 0.865 168 K CB 0.704 32.893 32.500 -0.517 0.000 1.468 168 K HN 0.004 nan 8.250 nan 0.000 0.407 169 P HA -0.161 nan 4.420 nan 0.000 0.218 169 P C 0.339 177.742 177.300 0.171 0.000 1.148 169 P CA 1.339 64.528 63.100 0.148 0.000 0.822 169 P CB 0.160 32.002 31.700 0.238 0.000 0.784 170 E N -0.935 119.334 120.200 0.114 0.000 2.209 170 E HA -0.145 4.595 4.350 0.649 0.000 0.196 170 E C 1.314 177.955 176.600 0.069 0.000 0.993 170 E CA 0.981 57.395 56.400 0.023 0.000 0.819 170 E CB -0.607 29.001 29.700 -0.153 0.000 0.745 170 E HN 0.266 nan 8.360 nan 0.000 0.477 171 N N -0.427 118.326 118.700 0.087 0.000 2.280 171 N HA 0.090 5.219 4.740 0.649 0.000 0.192 171 N C -0.500 175.102 175.510 0.153 0.000 1.109 171 N CA 0.188 53.323 53.050 0.142 0.000 0.855 171 N CB 0.490 39.097 38.487 0.199 0.000 0.974 171 N HN 0.117 nan 8.380 nan 0.000 0.482 172 L N 1.485 122.777 121.223 0.115 0.000 2.259 172 L HA 0.364 5.094 4.340 0.649 0.000 0.288 172 L C -0.330 176.588 176.870 0.080 0.000 1.051 172 L CA -0.332 54.555 54.840 0.077 0.000 0.824 172 L CB 0.565 42.634 42.059 0.016 0.000 1.206 172 L HN -0.176 nan 8.230 nan 0.000 0.429 173 M N 4.485 124.147 119.600 0.105 0.000 2.188 173 M HA 0.401 5.270 4.480 0.649 0.000 0.357 173 M C -0.158 176.196 176.300 0.089 0.000 1.204 173 M CA -0.841 54.530 55.300 0.118 0.000 1.095 173 M CB 1.556 34.257 32.600 0.168 0.000 1.604 173 M HN 0.251 nan 8.290 nan 0.000 0.464 174 I N 3.395 124.014 120.570 0.081 0.000 2.395 174 I HA 0.146 4.706 4.170 0.649 0.000 0.289 174 I C 0.489 176.646 176.117 0.068 0.000 1.023 174 I CA -0.544 60.804 61.300 0.081 0.000 1.350 174 I CB 0.331 38.378 38.000 0.077 0.000 1.409 174 I HN 0.613 nan 8.210 nan 0.000 0.507 175 D N 4.699 125.149 120.400 0.083 0.000 2.511 175 D HA 0.097 5.126 4.640 0.649 0.000 0.276 175 D C 0.680 176.981 176.300 0.002 0.000 1.220 175 D CA -0.427 53.596 54.000 0.039 0.000 1.077 175 D CB 0.497 41.340 40.800 0.071 0.000 1.126 175 D HN 0.352 nan 8.370 nan 0.000 0.583 176 Q N -1.394 118.382 119.800 -0.040 0.000 2.291 176 Q HA -0.120 4.610 4.340 0.649 0.000 0.205 176 Q C 1.233 177.173 176.000 -0.101 0.000 0.970 176 Q CA 1.698 57.440 55.803 -0.103 0.000 0.876 176 Q CB -0.093 28.550 28.738 -0.157 0.000 0.935 176 Q HN 0.462 nan 8.270 nan 0.000 0.455 177 Q N -1.365 118.430 119.800 -0.008 0.000 2.280 177 Q HA 0.336 5.066 4.340 0.649 0.000 0.201 177 Q C 0.731 176.823 176.000 0.155 0.000 0.890 177 Q CA 0.638 56.479 55.803 0.064 0.000 0.947 177 Q CB 0.565 29.371 28.738 0.112 0.000 1.081 177 Q HN 0.440 nan 8.270 nan 0.000 0.502 178 G N -0.860 107.985 108.800 0.075 0.000 2.162 178 G HA2 -0.332 4.017 3.960 0.649 0.000 0.260 178 G HA3 -0.332 4.017 3.960 0.649 0.000 0.260 178 G C -0.218 174.833 174.900 0.252 0.000 0.976 178 G CA 0.075 45.207 45.100 0.053 0.000 0.655 178 G HN 0.303 nan 8.290 nan 0.000 0.533 179 Y N -0.825 119.603 120.300 0.214 0.000 2.340 179 Y HA 0.715 5.605 4.550 0.567 0.000 0.327 179 Y C 0.847 176.823 175.900 0.127 0.000 1.321 179 Y CA -1.132 57.084 58.100 0.194 0.000 1.433 179 Y CB 0.550 39.098 38.460 0.147 0.000 1.373 179 Y HN 0.056 nan 8.280 nan 0.000 0.538 180 I N 1.870 122.556 120.570 0.194 0.000 2.460 180 I HA 0.287 4.847 4.170 0.649 0.000 0.298 180 I C -0.732 175.500 176.117 0.191 0.000 0.989 180 I CA -1.620 59.739 61.300 0.099 0.000 1.173 180 I CB 1.218 39.187 38.000 -0.052 0.000 1.338 180 I HN 0.346 nan 8.210 nan 0.000 0.456 181 K N 5.371 125.869 120.400 0.163 0.000 2.274 181 K HA 0.504 5.213 4.320 0.649 0.000 0.262 181 K C -1.109 175.594 176.600 0.171 0.000 0.961 181 K CA -0.708 55.694 56.287 0.193 0.000 0.833 181 K CB 1.939 34.543 32.500 0.173 0.000 1.102 181 K HN 0.230 nan 8.250 nan 0.000 0.436 182 V N 3.450 123.481 119.914 0.195 0.000 2.368 182 V HA 0.217 4.727 4.120 0.649 0.000 0.266 182 V C 0.771 177.049 176.094 0.306 0.000 1.045 182 V CA -0.369 62.023 62.300 0.153 0.000 0.899 182 V CB 0.558 32.393 31.823 0.020 0.000 1.006 182 V HN 0.938 nan 8.190 nan 0.000 0.470 183 T N 0.615 115.363 114.554 0.324 0.000 2.905 183 T HA 0.594 5.333 4.350 0.649 0.000 0.283 183 T C -0.362 174.641 174.700 0.505 0.000 1.031 183 T CA -0.564 61.775 62.100 0.398 0.000 1.002 183 T CB 1.710 70.737 68.868 0.265 0.000 1.200 183 T HN 0.592 nan 8.240 nan 0.000 0.560 184 D N -0.123 120.548 120.400 0.452 0.000 4.353 184 D HA -0.154 4.876 4.640 0.649 0.000 0.242 184 D C -0.969 175.636 176.300 0.509 0.000 1.063 184 D CA 0.212 54.433 54.000 0.369 0.000 1.224 184 D CB -1.043 39.871 40.800 0.190 0.000 0.831 184 D HN 0.516 nan 8.370 nan 0.000 0.405 185 F N 1.064 121.123 119.950 0.182 0.000 2.730 185 F HA 0.363 5.263 4.527 0.622 0.000 0.295 185 F C 2.153 177.979 175.800 0.044 0.000 1.143 185 F CA 0.127 58.242 58.000 0.192 0.000 1.367 185 F CB 0.459 39.602 39.000 0.239 0.000 0.970 185 F HN 0.376 nan 8.300 nan 0.000 0.514 186 G N -0.308 108.504 108.800 0.021 0.000 2.462 186 G HA2 -0.272 4.078 3.960 0.649 0.000 0.220 186 G HA3 -0.272 4.078 3.960 0.649 0.000 0.220 186 G C 1.137 175.795 174.900 -0.404 0.000 1.121 186 G CA 0.853 45.832 45.100 -0.201 0.000 0.758 186 G HN 0.299 nan 8.290 nan 0.000 0.559 187 F N 0.917 120.815 119.950 -0.087 0.000 2.661 187 F HA 0.603 5.519 4.527 0.647 0.000 0.306 187 F C 1.331 177.007 175.800 -0.207 0.000 1.094 187 F CA -1.228 56.600 58.000 -0.286 0.000 1.254 187 F CB -0.033 38.788 39.000 -0.298 0.000 1.040 187 F HN 0.155 nan 8.300 nan 0.000 0.562 188 A N 1.259 124.114 122.820 0.059 0.000 2.371 188 A HA 0.548 5.258 4.320 0.649 0.000 0.257 188 A C 0.168 177.857 177.584 0.175 0.000 1.089 188 A CA -0.162 51.930 52.037 0.092 0.000 0.794 188 A CB 0.510 19.629 19.000 0.199 0.000 1.029 188 A HN 0.256 nan 8.150 nan 0.000 0.488 189 K N 1.082 121.564 120.400 0.137 0.000 2.543 189 K HA 0.375 5.084 4.320 0.649 0.000 0.255 189 K C -1.031 175.617 176.600 0.081 0.000 0.934 189 K CA -0.614 55.765 56.287 0.153 0.000 0.810 189 K CB 1.681 34.254 32.500 0.122 0.000 1.315 189 K HN 0.773 nan 8.250 nan 0.000 0.433 190 R N 3.180 123.737 120.500 0.096 0.000 2.196 190 R HA 0.405 5.134 4.340 0.649 0.000 0.340 190 R C -1.533 174.762 176.300 -0.010 0.000 1.043 190 R CA -0.398 55.668 56.100 -0.057 0.000 0.883 190 R CB 1.089 31.207 30.300 -0.303 0.000 1.078 190 R HN 0.313 nan 8.270 nan 0.000 0.462 191 V N 4.815 124.689 119.914 -0.066 0.000 2.711 191 V HA 0.382 4.891 4.120 0.649 0.000 0.304 191 V C -1.390 174.643 176.094 -0.102 0.000 1.097 191 V CA -0.858 61.405 62.300 -0.062 0.000 0.906 191 V CB 2.040 33.813 31.823 -0.083 0.000 1.015 191 V HN 0.769 nan 8.190 nan 0.000 0.427 192 K N 4.756 125.110 120.400 -0.076 0.000 2.156 192 K HA 0.778 5.487 4.320 0.649 0.000 0.271 192 K C 0.660 177.203 176.600 -0.094 0.000 0.995 192 K CA 0.593 56.830 56.287 -0.083 0.000 0.890 192 K CB 1.544 34.012 32.500 -0.053 0.000 1.073 192 K HN 1.407 nan 8.250 nan 0.000 0.454 193 G N 2.338 111.070 108.800 -0.113 0.000 2.509 193 G HA2 -0.312 4.038 3.960 0.649 0.000 0.256 193 G HA3 -0.312 4.038 3.960 0.649 0.000 0.256 193 G C -0.799 173.960 174.900 -0.235 0.000 1.152 193 G CA 0.064 45.082 45.100 -0.136 0.000 0.951 193 G HN 0.728 nan 8.290 nan 0.000 0.559 194 R N -0.361 119.936 120.500 -0.338 0.000 2.803 194 R HA 0.781 5.511 4.340 0.649 0.000 0.276 194 R C -0.697 174.997 176.300 -1.010 0.000 0.978 194 R CA 0.126 55.859 56.100 -0.611 0.000 0.939 194 R CB 2.098 32.052 30.300 -0.576 0.000 1.179 194 R HN 0.845 nan 8.270 nan 0.000 0.472 195 T N 0.894 114.685 114.554 -1.272 0.000 2.865 195 T HA 0.607 5.346 4.350 0.649 0.000 0.294 195 T C -1.393 172.415 174.700 -1.486 0.000 1.119 195 T CA -0.650 60.704 62.100 -1.242 0.000 1.007 195 T CB 0.965 69.449 68.868 -0.640 0.000 1.225 195 T HN 0.550 nan 8.240 nan 0.000 0.515 199 C N 1.437 120.585 119.300 -0.253 0.000 3.311 199 C HA 1.081 5.931 4.460 0.649 0.000 0.325 199 C C 0.456 175.129 174.990 -0.527 0.000 1.352 199 C CA -0.004 58.686 59.018 -0.548 0.000 1.308 199 C CB 1.147 28.302 27.740 -0.976 0.000 1.619 199 C HN 2.294 nan 8.230 nan 0.000 0.469 200 G N 0.718 109.149 108.800 -0.616 0.000 2.306 200 G HA2 0.428 4.777 3.960 0.649 0.000 0.262 200 G HA3 0.428 4.777 3.960 0.649 0.000 0.262 200 G C -0.901 173.961 174.900 -0.064 0.000 1.263 200 G CA -0.037 44.904 45.100 -0.265 0.000 1.088 200 G HN 1.440 nan 8.290 nan 0.000 0.489 201 T N 2.543 117.132 114.554 0.058 0.000 2.824 201 T HA 0.602 5.342 4.350 0.649 0.000 0.282 201 T C -1.489 173.354 174.700 0.239 0.000 0.993 201 T CA -0.643 61.546 62.100 0.149 0.000 0.967 201 T CB 2.413 71.372 68.868 0.152 0.000 0.960 201 T HN 0.282 nan 8.240 nan 0.000 0.441 202 P HA -0.170 nan 4.420 nan 0.000 0.217 202 P C 1.186 178.666 177.300 0.299 0.000 1.162 202 P CA 1.263 64.554 63.100 0.319 0.000 0.901 202 P CB 0.240 32.031 31.700 0.151 0.000 0.793 203 E N -2.447 117.922 120.200 0.282 0.000 2.267 203 E HA -0.179 4.561 4.350 0.649 0.000 0.197 203 E C 1.214 177.903 176.600 0.148 0.000 0.998 203 E CA 1.110 57.652 56.400 0.237 0.000 0.830 203 E CB -0.647 29.188 29.700 0.225 0.000 0.751 203 E HN 0.478 nan 8.360 nan 0.000 0.491 204 Y N -0.655 119.805 120.300 0.268 0.000 2.467 204 Y HA 0.254 5.196 4.550 0.654 0.000 0.250 204 Y C 0.181 176.258 175.900 0.294 0.000 1.155 204 Y CA -0.348 57.937 58.100 0.307 0.000 1.249 204 Y CB 0.461 39.056 38.460 0.226 0.000 1.146 204 Y HN -0.119 nan 8.280 nan 0.000 0.524 205 L N 1.081 122.454 121.223 0.250 0.000 2.410 205 L HA 0.316 5.046 4.340 0.649 0.000 0.273 205 L C 0.771 177.479 176.870 -0.270 0.000 1.144 205 L CA -0.659 54.172 54.840 -0.016 0.000 0.863 205 L CB 0.436 42.438 42.059 -0.095 0.000 1.140 205 L HN 0.099 nan 8.230 nan 0.000 0.463 206 A N 6.314 128.795 122.820 -0.566 0.000 2.425 206 A HA 0.278 4.988 4.320 0.649 0.000 0.242 206 A C -1.366 175.698 177.584 -0.867 0.000 1.077 206 A CA -1.034 50.287 52.037 -1.193 0.000 0.781 206 A CB -0.097 18.417 19.000 -0.809 0.000 1.020 206 A HN 0.635 nan 8.150 nan 0.000 0.494 207 P HA -0.138 nan 4.420 nan 0.000 0.218 207 P C 0.775 177.836 177.300 -0.399 0.000 1.149 207 P CA 1.378 64.131 63.100 -0.578 0.000 0.817 207 P CB 0.116 31.505 31.700 -0.517 0.000 0.785 208 E N -0.028 119.944 120.200 -0.381 0.000 2.070 208 E HA -0.178 4.562 4.350 0.649 0.000 0.197 208 E C 2.100 178.559 176.600 -0.235 0.000 1.004 208 E CA 1.211 57.468 56.400 -0.238 0.000 0.805 208 E CB -1.019 28.567 29.700 -0.190 0.000 0.744 208 E HN 0.286 nan 8.360 nan 0.000 0.451 209 I N 0.232 120.560 120.570 -0.403 0.000 2.202 209 I HA -0.237 4.323 4.170 0.649 0.000 0.242 209 I C 2.229 178.166 176.117 -0.300 0.000 1.091 209 I CA 0.998 62.045 61.300 -0.422 0.000 1.368 209 I CB -0.247 37.387 38.000 -0.611 0.000 1.058 209 I HN 0.085 nan 8.210 nan 0.000 0.410 210 I N 0.559 120.914 120.570 -0.358 0.000 2.286 210 I HA -0.262 4.297 4.170 0.649 0.000 0.248 210 I C 1.872 177.841 176.117 -0.245 0.000 1.115 210 I CA 1.385 62.459 61.300 -0.377 0.000 1.392 210 I CB -0.116 37.636 38.000 -0.413 0.000 1.065 210 I HN 0.195 nan 8.210 nan 0.000 0.418 211 L N 0.216 121.324 121.223 -0.191 0.000 2.627 211 L HA 0.104 4.834 4.340 0.649 0.000 0.232 211 L C 0.728 177.562 176.870 -0.060 0.000 1.150 211 L CA -0.080 54.690 54.840 -0.117 0.000 0.917 211 L CB -0.404 41.590 42.059 -0.107 0.000 1.104 211 L HN 0.161 nan 8.230 nan 0.000 0.445 212 S N 0.055 115.726 115.700 -0.048 0.000 3.614 212 S HA -0.189 4.671 4.470 0.649 0.000 0.360 212 S C 0.386 175.050 174.600 0.108 0.000 1.023 212 S CA 0.944 59.167 58.200 0.040 0.000 1.114 212 S CB -1.323 61.892 63.200 0.026 0.000 0.907 212 S HN 0.510 nan 8.310 nan 0.000 0.470 213 K N 0.817 121.272 120.400 0.092 0.000 2.090 213 K HA 0.512 5.221 4.320 0.649 0.000 0.250 213 K C 1.110 177.808 176.600 0.163 0.000 1.004 213 K CA -0.177 56.184 56.287 0.124 0.000 0.919 213 K CB 0.512 33.039 32.500 0.045 0.000 1.045 213 K HN 0.271 nan 8.250 nan 0.000 0.471 214 G N 0.955 109.808 108.800 0.090 0.000 2.491 214 G HA2 0.216 4.566 3.960 0.649 0.000 0.238 214 G HA3 0.216 4.566 3.960 0.649 0.000 0.238 214 G C -0.808 173.934 174.900 -0.264 0.000 1.277 214 G CA 0.124 44.950 45.100 -0.457 0.000 0.851 214 G HN 0.628 nan 8.290 nan 0.000 0.573 215 Y N -0.015 120.012 120.300 -0.455 0.000 2.689 215 Y HA 0.733 5.671 4.550 0.648 0.000 0.333 215 Y C -0.457 175.257 175.900 -0.310 0.000 1.190 215 Y CA -1.504 56.417 58.100 -0.299 0.000 1.063 215 Y CB 1.377 39.695 38.460 -0.236 0.000 1.294 215 Y HN 0.696 nan 8.280 nan 0.000 0.466 216 N N -0.948 117.755 118.700 0.006 0.000 3.387 216 N HA 0.313 5.442 4.740 0.649 0.000 0.322 216 N C -0.327 175.153 175.510 -0.049 0.000 1.588 216 N CA -0.980 52.010 53.050 -0.100 0.000 0.778 216 N CB 0.799 39.201 38.487 -0.142 0.000 1.883 216 N HN 0.664 nan 8.380 nan 0.000 0.628 217 K N -0.588 119.690 120.400 -0.204 0.000 2.293 217 K HA -0.111 4.599 4.320 0.649 0.000 0.204 217 K C 1.611 178.082 176.600 -0.215 0.000 1.045 217 K CA 1.686 57.725 56.287 -0.413 0.000 0.933 217 K CB -0.551 31.415 32.500 -0.889 0.000 0.736 217 K HN 0.568 nan 8.250 nan 0.000 0.463 218 A N 1.155 123.983 122.820 0.014 0.000 2.024 218 A HA -0.153 4.556 4.320 0.649 0.000 0.220 218 A C 2.310 180.022 177.584 0.212 0.000 1.164 218 A CA 1.762 53.931 52.037 0.221 0.000 0.643 218 A CB -0.849 18.266 19.000 0.190 0.000 0.806 218 A HN 0.252 nan 8.150 nan 0.000 0.451 219 V N -2.189 117.765 119.914 0.067 0.000 2.594 219 V HA -0.201 4.309 4.120 0.649 0.000 0.253 219 V C 1.667 177.824 176.094 0.105 0.000 1.069 219 V CA 2.385 64.705 62.300 0.032 0.000 1.082 219 V CB -0.780 30.930 31.823 -0.188 0.000 0.680 219 V HN 0.382 nan 8.190 nan 0.000 0.469 220 D N -0.142 120.228 120.400 -0.050 0.000 2.178 220 D HA -0.109 4.920 4.640 0.649 0.000 0.202 220 D C 1.796 178.154 176.300 0.098 0.000 0.974 220 D CA 1.697 55.578 54.000 -0.198 0.000 0.841 220 D CB -0.288 40.002 40.800 -0.849 0.000 0.953 220 D HN 0.742 nan 8.370 nan 0.000 0.478 221 W N 0.298 121.808 121.300 0.350 0.000 2.418 221 W HA -0.049 4.999 4.660 0.648 0.000 0.292 221 W C 2.368 179.117 176.519 0.383 0.000 1.213 221 W CA -0.349 57.242 57.345 0.410 0.000 1.283 221 W CB -0.392 29.275 29.460 0.346 0.000 1.119 221 W HN 0.042 nan 8.180 nan 0.000 0.542 222 W N 1.569 123.099 121.300 0.383 0.000 2.335 222 W HA -0.255 4.793 4.660 0.647 0.000 0.311 222 W C 2.044 178.733 176.519 0.282 0.000 1.213 222 W CA 2.586 60.093 57.345 0.270 0.000 1.274 222 W CB -0.922 28.636 29.460 0.162 0.000 1.148 222 W HN -0.086 nan 8.180 nan 0.000 0.498 223 A N 0.938 124.111 122.820 0.588 0.000 1.933 223 A HA -0.222 4.488 4.320 0.649 0.000 0.218 223 A C 1.985 179.871 177.584 0.503 0.000 1.175 223 A CA 1.762 54.145 52.037 0.576 0.000 0.628 223 A CB -1.183 18.151 19.000 0.557 0.000 0.814 223 A HN 0.349 nan 8.150 nan 0.000 0.444 224 L N 0.178 121.703 121.223 0.503 0.000 2.079 224 L HA -0.082 4.647 4.340 0.649 0.000 0.210 224 L C 2.329 179.373 176.870 0.289 0.000 1.081 224 L CA 2.276 57.379 54.840 0.440 0.000 0.752 224 L CB -0.926 41.484 42.059 0.586 0.000 0.896 224 L HN 0.298 nan 8.230 nan 0.000 0.433 225 G N -1.399 107.502 108.800 0.168 0.000 2.408 225 G HA2 -0.159 4.191 3.960 0.649 0.000 0.217 225 G HA3 -0.159 4.191 3.960 0.649 0.000 0.217 225 G C 1.482 176.354 174.900 -0.046 0.000 1.150 225 G CA 0.950 46.044 45.100 -0.011 0.000 0.776 225 G HN 0.338 nan 8.290 nan 0.000 0.542 226 V N 0.795 120.648 119.914 -0.102 0.000 2.295 226 V HA -0.135 4.375 4.120 0.649 0.000 0.246 226 V C 2.659 178.781 176.094 0.047 0.000 1.049 226 V CA 1.587 63.774 62.300 -0.188 0.000 1.024 226 V CB -0.612 30.914 31.823 -0.496 0.000 0.648 226 V HN 0.339 nan 8.190 nan 0.000 0.447 227 L N 0.064 121.483 121.223 0.327 0.000 1.989 227 L HA -0.178 4.551 4.340 0.649 0.000 0.211 227 L C 2.215 179.236 176.870 0.253 0.000 1.071 227 L CA 2.048 57.140 54.840 0.419 0.000 0.749 227 L CB -0.470 41.835 42.059 0.411 0.000 0.890 227 L HN 0.221 nan 8.230 nan 0.000 0.431 228 I N -2.006 118.675 120.570 0.186 0.000 2.286 228 I HA -0.318 4.241 4.170 0.649 0.000 0.248 228 I C 2.325 178.447 176.117 0.010 0.000 1.115 228 I CA 1.379 62.725 61.300 0.077 0.000 1.392 228 I CB -0.486 37.475 38.000 -0.065 0.000 1.065 228 I HN 0.332 nan 8.210 nan 0.000 0.418 229 Y N 1.716 121.985 120.300 -0.053 0.000 2.070 229 Y HA -0.335 4.603 4.550 0.647 0.000 0.280 229 Y C 2.636 178.561 175.900 0.040 0.000 1.148 229 Y CA 2.218 60.345 58.100 0.044 0.000 1.125 229 Y CB -0.359 38.104 38.460 0.005 0.000 0.975 229 Y HN 0.167 nan 8.280 nan 0.000 0.492 230 E N -0.381 119.999 120.200 0.300 0.000 2.085 230 E HA -0.256 4.483 4.350 0.649 0.000 0.194 230 E C 2.226 178.815 176.600 -0.018 0.000 0.994 230 E CA 1.705 58.195 56.400 0.150 0.000 0.801 230 E CB -0.242 29.567 29.700 0.181 0.000 0.743 230 E HN 0.548 nan 8.360 nan 0.000 0.453 231 M N 0.054 119.662 119.600 0.013 0.000 2.108 231 M HA -0.194 4.676 4.480 0.649 0.000 0.261 231 M C 2.417 178.660 176.300 -0.096 0.000 1.066 231 M CA 1.760 57.012 55.300 -0.081 0.000 1.107 231 M CB -0.193 32.536 32.600 0.214 0.000 1.356 231 M HN 0.223 nan 8.290 nan 0.000 0.406 232 A N -0.463 122.334 122.820 -0.038 0.000 1.975 232 A HA 0.198 4.907 4.320 0.649 0.000 0.215 232 A C 2.226 179.923 177.584 0.188 0.000 1.170 232 A CA 1.409 53.433 52.037 -0.022 0.000 0.656 232 A CB -0.518 18.219 19.000 -0.440 0.000 0.821 232 A HN 0.479 nan 8.150 nan 0.000 0.449 233 A N -2.144 120.697 122.820 0.035 0.000 1.997 233 A HA 0.419 5.128 4.320 0.649 0.000 0.212 233 A C 1.939 179.264 177.584 -0.432 0.000 1.178 233 A CA 1.381 53.235 52.037 -0.305 0.000 0.698 233 A CB -0.545 17.851 19.000 -1.007 0.000 0.842 233 A HN 1.770 nan 8.150 nan 0.000 0.458 234 G N -2.430 106.172 108.800 -0.330 0.000 2.175 234 G HA2 -0.238 4.112 3.960 0.649 0.000 0.244 234 G HA3 -0.238 4.112 3.960 0.649 0.000 0.244 234 G C 0.062 174.886 174.900 -0.126 0.000 0.982 234 G CA 0.704 45.659 45.100 -0.242 0.000 0.641 234 G HN 1.598 nan 8.290 nan 0.000 0.527 235 Y N -2.135 118.156 120.300 -0.015 0.000 2.597 235 Y HA 0.805 5.746 4.550 0.651 0.000 0.340 235 Y C -3.032 172.946 175.900 0.130 0.000 1.097 235 Y CA -3.197 54.872 58.100 -0.053 0.000 1.037 235 Y CB 0.441 38.781 38.460 -0.200 0.000 1.305 235 Y HN 0.068 nan 8.280 nan 0.000 0.463 236 P HA 0.271 nan 4.420 nan 0.000 0.276 236 P C -2.223 175.076 177.300 -0.002 0.000 1.252 236 P CA -1.916 61.266 63.100 0.137 0.000 0.802 236 P CB 1.045 32.797 31.700 0.087 0.000 1.035 237 P HA -0.006 nan 4.420 nan 0.000 0.223 237 P C -0.458 176.172 177.300 -1.116 0.000 1.151 237 P CA 1.339 63.535 63.100 -1.507 0.000 0.787 237 P CB 0.077 30.484 31.700 -2.155 0.000 0.788 238 F N 1.244 121.105 119.950 -0.148 0.000 2.610 238 F HA 0.412 5.328 4.527 0.648 0.000 0.355 238 F C -0.086 175.740 175.800 0.045 0.000 1.140 238 F CA -1.403 56.542 58.000 -0.093 0.000 1.037 238 F CB 0.737 39.705 39.000 -0.053 0.000 1.287 238 F HN -0.210 nan 8.300 nan 0.000 0.457 239 F N 0.831 120.814 119.950 0.056 0.000 2.613 239 F HA 1.027 5.944 4.527 0.650 0.000 0.314 239 F C -0.730 175.067 175.800 -0.004 0.000 1.075 239 F CA -1.388 56.628 58.000 0.027 0.000 0.945 239 F CB 1.559 40.571 39.000 0.021 0.000 1.310 239 F HN 0.601 nan 8.300 nan 0.000 0.467 240 A N 1.641 124.574 122.820 0.188 0.000 2.483 240 A HA 0.464 5.174 4.320 0.649 0.000 0.306 240 A C -0.674 176.972 177.584 0.102 0.000 1.137 240 A CA -0.434 51.643 52.037 0.066 0.000 0.626 240 A CB 0.432 19.406 19.000 -0.044 0.000 1.352 240 A HN 0.676 nan 8.150 nan 0.000 0.508 241 D N -0.019 120.408 120.400 0.046 0.000 2.271 241 D HA 0.112 5.141 4.640 0.649 0.000 0.206 241 D C -0.130 176.176 176.300 0.009 0.000 0.967 241 D CA 1.249 55.273 54.000 0.040 0.000 0.867 241 D CB 0.350 41.167 40.800 0.028 0.000 0.960 241 D HN 0.337 nan 8.370 nan 0.000 0.509 242 Q N -0.602 119.183 119.800 -0.026 0.000 2.365 242 Q HA 0.288 5.018 4.340 0.649 0.000 0.269 242 Q C -1.892 174.023 176.000 -0.142 0.000 1.061 242 Q CA -1.996 53.773 55.803 -0.058 0.000 0.816 242 Q CB 1.917 30.626 28.738 -0.048 0.000 1.325 242 Q HN -0.164 nan 8.270 nan 0.000 0.446 243 P HA -0.137 nan 4.420 nan 0.000 0.216 243 P C 1.110 177.927 177.300 -0.804 0.000 1.150 243 P CA 1.333 64.133 63.100 -0.500 0.000 0.843 243 P CB 0.270 31.766 31.700 -0.340 0.000 0.787 244 I N -0.910 119.445 120.570 -0.358 0.000 2.179 244 I HA -0.300 4.259 4.170 0.649 0.000 0.242 244 I C 2.411 178.433 176.117 -0.160 0.000 1.088 244 I CA 1.614 62.816 61.300 -0.164 0.000 1.357 244 I CB -0.688 37.298 38.000 -0.022 0.000 1.051 244 I HN 0.014 nan 8.210 nan 0.000 0.409 245 Q N 0.505 120.215 119.800 -0.150 0.000 2.124 245 Q HA -0.162 4.568 4.340 0.649 0.000 0.202 245 Q C 2.316 178.243 176.000 -0.121 0.000 0.977 245 Q CA 1.407 57.147 55.803 -0.104 0.000 0.850 245 Q CB -0.103 28.585 28.738 -0.084 0.000 0.901 245 Q HN 0.557 nan 8.270 nan 0.000 0.429 246 I N -0.305 120.146 120.570 -0.197 0.000 2.226 246 I HA -0.275 4.285 4.170 0.649 0.000 0.245 246 I C 1.720 177.778 176.117 -0.099 0.000 1.100 246 I CA 1.071 62.283 61.300 -0.146 0.000 1.374 246 I CB -0.331 37.565 38.000 -0.174 0.000 1.057 246 I HN 0.178 nan 8.210 nan 0.000 0.413 247 Y N 1.293 121.558 120.300 -0.058 0.000 2.224 247 Y HA -0.201 4.737 4.550 0.648 0.000 0.289 247 Y C 2.493 178.315 175.900 -0.130 0.000 1.146 247 Y CA 0.702 58.737 58.100 -0.108 0.000 1.182 247 Y CB -1.137 37.272 38.460 -0.086 0.000 0.983 247 Y HN 0.254 nan 8.280 nan 0.000 0.524 248 E N 0.377 120.596 120.200 0.031 0.000 2.058 248 E HA -0.214 4.525 4.350 0.649 0.000 0.194 248 E C 2.066 178.628 176.600 -0.064 0.000 0.997 248 E CA 1.570 57.957 56.400 -0.020 0.000 0.801 248 E CB -0.160 29.524 29.700 -0.026 0.000 0.746 248 E HN 0.465 nan 8.360 nan 0.000 0.450 249 K N 0.391 120.746 120.400 -0.075 0.000 2.057 249 K HA -0.123 4.586 4.320 0.649 0.000 0.207 249 K C 2.186 178.609 176.600 -0.296 0.000 1.049 249 K CA 1.091 57.331 56.287 -0.078 0.000 0.931 249 K CB -0.154 32.370 32.500 0.040 0.000 0.714 249 K HN 0.118 nan 8.250 nan 0.000 0.440 250 I N 1.068 121.340 120.570 -0.496 0.000 2.179 250 I HA -0.269 4.291 4.170 0.649 0.000 0.242 250 I C 2.397 178.259 176.117 -0.426 0.000 1.088 250 I CA 1.278 62.082 61.300 -0.827 0.000 1.357 250 I CB -0.442 37.262 38.000 -0.494 0.000 1.051 250 I HN 0.039 nan 8.210 nan 0.000 0.409 251 V N -1.548 118.217 119.914 -0.249 0.000 2.719 251 V HA -0.142 4.367 4.120 0.649 0.000 0.252 251 V C 2.567 178.598 176.094 -0.105 0.000 1.065 251 V CA 1.461 63.657 62.300 -0.173 0.000 1.086 251 V CB -0.849 30.892 31.823 -0.136 0.000 0.700 251 V HN 0.542 nan 8.190 nan 0.000 0.467 252 S N 1.188 116.833 115.700 -0.091 0.000 2.380 252 S HA 0.095 4.955 4.470 0.649 0.000 0.229 252 S C 1.667 176.259 174.600 -0.013 0.000 1.043 252 S CA 2.469 60.644 58.200 -0.043 0.000 1.038 252 S CB -0.893 62.289 63.200 -0.030 0.000 0.872 252 S HN 1.998 nan 8.310 nan 0.000 0.456 253 G N 1.331 110.134 108.800 0.005 0.000 2.637 253 G HA2 -0.092 4.257 3.960 0.649 0.000 0.211 253 G HA3 -0.092 4.257 3.960 0.649 0.000 0.211 253 G C -0.890 174.086 174.900 0.126 0.000 1.213 253 G CA -0.374 44.769 45.100 0.071 0.000 1.207 253 G HN 0.728 nan 8.290 nan 0.000 0.559 254 K N -0.382 120.066 120.400 0.081 0.000 5.269 254 K HA -0.029 4.681 4.320 0.649 0.000 0.389 254 K C -0.309 176.318 176.600 0.045 0.000 0.851 254 K CA 0.855 57.168 56.287 0.043 0.000 1.052 254 K CB -1.184 31.327 32.500 0.018 0.000 1.961 254 K HN 0.986 nan 8.250 nan 0.000 0.344 255 V N 3.670 123.517 119.914 -0.111 0.000 2.384 255 V HA 0.289 4.799 4.120 0.649 0.000 0.287 255 V C 0.602 176.348 176.094 -0.580 0.000 1.020 255 V CA -0.744 61.310 62.300 -0.410 0.000 0.850 255 V CB 1.585 33.058 31.823 -0.584 0.000 0.987 255 V HN 0.458 nan 8.190 nan 0.000 0.436 256 R N 3.612 123.826 120.500 -0.477 0.000 2.349 256 R HA 0.593 5.323 4.340 0.649 0.000 0.299 256 R C -1.300 174.728 176.300 -0.454 0.000 1.027 256 R CA -0.258 55.611 56.100 -0.384 0.000 0.958 256 R CB 1.122 31.310 30.300 -0.187 0.000 1.047 256 R HN 0.524 nan 8.270 nan 0.000 0.468 257 F N 2.481 122.368 119.950 -0.105 0.000 2.450 257 F HA 0.384 5.299 4.527 0.648 0.000 0.332 257 F C -1.625 173.854 175.800 -0.535 0.000 1.093 257 F CA -2.917 54.861 58.000 -0.369 0.000 1.003 257 F CB 0.710 39.561 39.000 -0.248 0.000 1.151 257 F HN 0.284 nan 8.300 nan 0.000 0.474 258 P HA 0.029 nan 4.420 nan 0.000 0.267 258 P C 0.664 177.679 177.300 -0.475 0.000 1.200 258 P CA 0.110 62.791 63.100 -0.698 0.000 0.772 258 P CB 0.685 31.639 31.700 -1.244 0.000 0.855 259 S N 1.761 117.330 115.700 -0.218 0.000 2.419 259 S HA -0.264 4.596 4.470 0.649 0.000 0.235 259 S C 1.551 176.146 174.600 -0.009 0.000 1.019 259 S CA 1.684 59.843 58.200 -0.067 0.000 0.982 259 S CB -1.361 61.841 63.200 0.002 0.000 0.789 259 S HN 0.719 nan 8.310 nan 0.000 0.490 260 H N -0.847 118.250 119.070 0.044 0.000 2.547 260 H HA 0.344 5.289 4.556 0.648 0.000 0.272 260 H C -0.015 175.435 175.328 0.204 0.000 0.989 260 H CA -0.332 55.776 56.048 0.099 0.000 1.214 260 H CB -0.709 29.105 29.762 0.086 0.000 1.389 260 H HN 0.291 nan 8.280 nan 0.000 0.577 261 F N 3.247 123.019 119.950 -0.297 0.000 2.571 261 F HA 0.075 4.993 4.527 0.652 0.000 0.384 261 F C 1.058 176.774 175.800 -0.141 0.000 1.058 261 F CA -0.564 57.297 58.000 -0.233 0.000 1.200 261 F CB -0.011 38.773 39.000 -0.360 0.000 1.077 261 F HN 0.326 nan 8.300 nan 0.000 0.558 262 S N 1.474 117.189 115.700 0.025 0.000 2.580 262 S HA 0.029 4.888 4.470 0.649 0.000 0.266 262 S C 1.537 176.107 174.600 -0.050 0.000 1.354 262 S CA -0.118 58.089 58.200 0.012 0.000 1.008 262 S CB 1.050 64.283 63.200 0.055 0.000 0.898 262 S HN 0.714 nan 8.310 nan 0.000 0.555 263 S N 1.151 116.840 115.700 -0.018 0.000 2.359 263 S HA -0.194 4.665 4.470 0.649 0.000 0.224 263 S C 1.289 175.862 174.600 -0.046 0.000 1.035 263 S CA 1.881 60.059 58.200 -0.036 0.000 1.018 263 S CB -1.106 62.093 63.200 -0.002 0.000 0.876 263 S HN 0.795 nan 8.310 nan 0.000 0.448 264 D N 0.907 121.327 120.400 0.032 0.000 2.144 264 D HA -0.048 4.981 4.640 0.649 0.000 0.199 264 D C 1.883 178.140 176.300 -0.072 0.000 0.984 264 D CA 0.817 54.899 54.000 0.137 0.000 0.834 264 D CB -0.542 40.434 40.800 0.293 0.000 0.955 264 D HN 0.364 nan 8.370 nan 0.000 0.465 265 L N 1.347 122.369 121.223 -0.336 0.000 2.005 265 L HA -0.130 4.600 4.340 0.649 0.000 0.207 265 L C 1.889 178.319 176.870 -0.733 0.000 1.072 265 L CA 1.809 56.115 54.840 -0.890 0.000 0.744 265 L CB -0.571 40.908 42.059 -0.967 0.000 0.895 265 L HN -0.161 nan 8.230 nan 0.000 0.433 266 K N -0.423 119.605 120.400 -0.620 0.000 2.044 266 K HA -0.265 4.445 4.320 0.649 0.000 0.210 266 K C 1.909 178.171 176.600 -0.564 0.000 1.049 266 K CA 2.031 57.791 56.287 -0.877 0.000 0.927 266 K CB -0.406 31.662 32.500 -0.720 0.000 0.713 266 K HN 0.470 nan 8.250 nan 0.000 0.443 267 D N 0.307 120.526 120.400 -0.302 0.000 2.117 267 D HA -0.161 4.869 4.640 0.649 0.000 0.197 267 D C 1.789 177.949 176.300 -0.233 0.000 0.987 267 D CA 0.612 54.533 54.000 -0.133 0.000 0.829 267 D CB 0.030 40.883 40.800 0.088 0.000 0.961 267 D HN 0.017 nan 8.370 nan 0.000 0.460 268 L N 0.361 121.308 121.223 -0.461 0.000 2.042 268 L HA -0.105 4.625 4.340 0.649 0.000 0.210 268 L C 1.982 178.580 176.870 -0.453 0.000 1.076 268 L CA 1.643 56.055 54.840 -0.714 0.000 0.749 268 L CB -0.681 40.848 42.059 -0.884 0.000 0.893 268 L HN 0.236 nan 8.230 nan 0.000 0.432 269 L N -1.038 119.953 121.223 -0.388 0.000 2.093 269 L HA -0.149 4.581 4.340 0.649 0.000 0.208 269 L C 2.717 179.549 176.870 -0.062 0.000 1.085 269 L CA 1.037 55.772 54.840 -0.175 0.000 0.755 269 L CB -0.449 41.606 42.059 -0.007 0.000 0.904 269 L HN 0.235 nan 8.230 nan 0.000 0.435 270 R N 0.151 120.615 120.500 -0.059 0.000 2.120 270 R HA -0.149 4.580 4.340 0.649 0.000 0.234 270 R C 1.783 178.019 176.300 -0.107 0.000 1.123 270 R CA 1.691 57.796 56.100 0.009 0.000 0.975 270 R CB -0.383 29.925 30.300 0.013 0.000 0.866 270 R HN 0.495 nan 8.270 nan 0.000 0.446 271 N N -0.242 118.278 118.700 -0.300 0.000 2.415 271 N HA 0.022 5.151 4.740 0.649 0.000 0.176 271 N C 1.415 176.759 175.510 -0.276 0.000 1.042 271 N CA 0.369 53.110 53.050 -0.515 0.000 0.902 271 N CB 0.250 37.854 38.487 -1.471 0.000 0.986 271 N HN 0.094 nan 8.380 nan 0.000 0.447 272 L N 0.130 121.256 121.223 -0.162 0.000 2.145 272 L HA 0.104 4.834 4.340 0.649 0.000 0.201 272 L C 0.693 177.544 176.870 -0.031 0.000 1.075 272 L CA 0.555 55.407 54.840 0.020 0.000 0.773 272 L CB -0.032 42.051 42.059 0.039 0.000 0.936 272 L HN 0.114 nan 8.230 nan 0.000 0.451 273 L N 1.384 122.471 121.223 -0.227 0.000 2.873 273 L HA 0.105 4.835 4.340 0.649 0.000 0.236 273 L C -0.035 176.817 176.870 -0.030 0.000 1.375 273 L CA -0.209 54.278 54.840 -0.588 0.000 1.239 273 L CB -0.381 41.343 42.059 -0.558 0.000 1.603 273 L HN 0.185 nan 8.230 nan 0.000 0.430 274 Q N -0.139 119.819 119.800 0.263 0.000 2.372 274 Q HA 0.197 4.926 4.340 0.649 0.000 0.259 274 Q C 0.494 176.747 176.000 0.423 0.000 0.993 274 Q CA -0.199 55.779 55.803 0.292 0.000 0.854 274 Q CB 1.767 30.606 28.738 0.168 0.000 1.231 274 Q HN 0.170 nan 8.270 nan 0.000 0.462 275 V N 2.562 122.693 119.914 0.362 0.000 2.407 275 V HA -0.136 4.374 4.120 0.649 0.000 0.248 275 V C 0.752 176.904 176.094 0.098 0.000 1.055 275 V CA 1.780 64.183 62.300 0.171 0.000 1.049 275 V CB -0.364 31.509 31.823 0.085 0.000 0.662 275 V HN 0.816 nan 8.190 nan 0.000 0.455 276 D N 0.894 121.361 120.400 0.111 0.000 2.342 276 D HA 0.022 5.051 4.640 0.649 0.000 0.260 276 D C 1.022 177.382 176.300 0.100 0.000 1.278 276 D CA -0.098 53.952 54.000 0.083 0.000 0.910 276 D CB 1.115 41.961 40.800 0.078 0.000 1.079 276 D HN -0.033 nan 8.370 nan 0.000 0.496 277 L N 3.695 124.965 121.223 0.078 0.000 2.187 277 L HA -0.160 4.570 4.340 0.649 0.000 0.213 277 L C 2.501 179.427 176.870 0.093 0.000 1.100 277 L CA 1.501 56.395 54.840 0.090 0.000 0.765 277 L CB -1.701 40.393 42.059 0.059 0.000 0.904 277 L HN 0.566 nan 8.230 nan 0.000 0.437 278 T N -4.086 110.515 114.554 0.078 0.000 3.072 278 T HA -0.117 4.622 4.350 0.649 0.000 0.266 278 T C 1.643 176.400 174.700 0.096 0.000 1.127 278 T CA 0.822 62.966 62.100 0.073 0.000 1.107 278 T CB -0.001 68.901 68.868 0.056 0.000 0.910 278 T HN 0.268 nan 8.240 nan 0.000 0.513 279 K N -0.119 120.352 120.400 0.118 0.000 2.402 279 K HA 0.274 4.983 4.320 0.649 0.000 0.203 279 K C 0.819 177.543 176.600 0.206 0.000 1.077 279 K CA -0.413 55.964 56.287 0.151 0.000 1.051 279 K CB 0.650 33.222 32.500 0.120 0.000 0.907 279 K HN 0.176 nan 8.250 nan 0.000 0.554 280 R N 1.713 122.334 120.500 0.203 0.000 2.351 280 R HA 0.051 4.780 4.340 0.649 0.000 0.318 280 R C -0.688 175.804 176.300 0.321 0.000 1.055 280 R CA -0.358 55.890 56.100 0.247 0.000 0.968 280 R CB 0.137 30.601 30.300 0.273 0.000 0.974 280 R HN -0.199 nan 8.270 nan 0.000 0.439 281 F N 3.050 123.032 119.950 0.054 0.000 2.628 281 F HA 0.069 4.984 4.527 0.646 0.000 0.362 281 F C 1.840 177.528 175.800 -0.187 0.000 1.148 281 F CA 1.513 59.486 58.000 -0.045 0.000 1.352 281 F CB 0.560 39.537 39.000 -0.038 0.000 1.081 281 F HN 0.896 nan 8.300 nan 0.000 0.605 282 G N 2.268 110.892 108.800 -0.294 0.000 2.299 282 G HA2 -0.381 3.969 3.960 0.649 0.000 0.237 282 G HA3 -0.381 3.969 3.960 0.649 0.000 0.237 282 G C 1.082 175.870 174.900 -0.187 0.000 1.027 282 G CA 0.460 45.095 45.100 -0.775 0.000 0.619 282 G HN 0.631 nan 8.290 nan 0.000 0.513 283 N N 0.247 118.960 118.700 0.021 0.000 2.236 283 N HA 0.362 5.492 4.740 0.649 0.000 0.196 283 N C 1.185 176.724 175.510 0.049 0.000 1.114 283 N CA 0.090 53.200 53.050 0.100 0.000 0.859 283 N CB 0.003 38.585 38.487 0.158 0.000 0.982 283 N HN 0.583 nan 8.380 nan 0.000 0.493 284 L N -0.208 121.019 121.223 0.006 0.000 2.642 284 L HA 0.264 4.994 4.340 0.649 0.000 0.229 284 L C 1.855 178.710 176.870 -0.025 0.000 1.179 284 L CA -0.715 54.125 54.840 -0.001 0.000 0.834 284 L CB 0.108 42.160 42.059 -0.011 0.000 1.515 284 L HN -0.080 nan 8.230 nan 0.000 0.512 285 K N 0.672 121.057 120.400 -0.025 0.000 2.057 285 K HA -0.111 4.599 4.320 0.649 0.000 0.207 285 K C 1.303 177.873 176.600 -0.051 0.000 1.049 285 K CA 1.422 57.692 56.287 -0.029 0.000 0.931 285 K CB -0.109 32.378 32.500 -0.021 0.000 0.714 285 K HN 0.532 nan 8.250 nan 0.000 0.440 286 N N 0.602 119.254 118.700 -0.081 0.000 2.521 286 N HA -0.014 5.115 4.740 0.649 0.000 0.188 286 N C 1.216 176.644 175.510 -0.137 0.000 1.146 286 N CA 0.829 53.814 53.050 -0.109 0.000 0.893 286 N CB 0.109 38.514 38.487 -0.137 0.000 0.975 286 N HN 0.365 nan 8.380 nan 0.000 0.451 287 G N 1.170 109.895 108.800 -0.126 0.000 2.596 287 G HA2 -0.379 3.970 3.960 0.649 0.000 0.295 287 G HA3 -0.379 3.970 3.960 0.649 0.000 0.295 287 G C 0.889 175.644 174.900 -0.241 0.000 1.240 287 G CA 0.403 45.429 45.100 -0.125 0.000 0.985 287 G HN 0.242 nan 8.290 nan 0.000 0.555 288 V N 1.632 121.413 119.914 -0.222 0.000 2.759 288 V HA -0.056 4.454 4.120 0.649 0.000 0.256 288 V C 2.444 178.319 176.094 -0.365 0.000 1.080 288 V CA 2.641 64.726 62.300 -0.357 0.000 1.101 288 V CB -0.639 31.069 31.823 -0.193 0.000 0.698 288 V HN 0.621 nan 8.190 nan 0.000 0.477 289 N N 0.689 119.218 118.700 -0.285 0.000 2.381 289 N HA -0.125 5.004 4.740 0.649 0.000 0.182 289 N C 1.356 176.711 175.510 -0.259 0.000 1.025 289 N CA 1.486 54.380 53.050 -0.260 0.000 0.888 289 N CB -0.349 38.025 38.487 -0.188 0.000 0.965 289 N HN 0.545 nan 8.380 nan 0.000 0.438 290 D N 0.826 121.002 120.400 -0.373 0.000 2.182 290 D HA -0.068 4.961 4.640 0.649 0.000 0.201 290 D C 2.002 178.040 176.300 -0.437 0.000 0.986 290 D CA 0.597 54.238 54.000 -0.598 0.000 0.847 290 D CB 0.013 40.148 40.800 -1.107 0.000 0.942 290 D HN 0.352 nan 8.370 nan 0.000 0.467 291 I N 0.503 120.914 120.570 -0.265 0.000 2.296 291 I HA -0.152 4.407 4.170 0.649 0.000 0.242 291 I C 2.272 178.491 176.117 0.170 0.000 1.087 291 I CA 0.682 62.032 61.300 0.083 0.000 1.393 291 I CB -0.062 37.885 38.000 -0.088 0.000 1.093 291 I HN -0.172 nan 8.210 nan 0.000 0.421 292 K N 0.844 121.145 120.400 -0.164 0.000 2.113 292 K HA -0.162 4.548 4.320 0.649 0.000 0.208 292 K C 1.242 177.977 176.600 0.225 0.000 1.047 292 K CA 1.429 57.585 56.287 -0.219 0.000 0.928 292 K CB -0.210 31.838 32.500 -0.754 0.000 0.716 292 K HN 0.283 nan 8.250 nan 0.000 0.446 293 N N 0.035 118.816 118.700 0.134 0.000 2.270 293 N HA -0.065 5.064 4.740 0.649 0.000 0.198 293 N C -0.001 175.654 175.510 0.241 0.000 1.117 293 N CA 0.163 53.318 53.050 0.174 0.000 0.845 293 N CB -0.016 38.500 38.487 0.048 0.000 0.980 293 N HN 0.234 nan 8.380 nan 0.000 0.486 294 H N 1.732 120.984 119.070 0.303 0.000 2.897 294 H HA 0.039 4.985 4.556 0.650 0.000 0.347 294 H C 0.814 176.335 175.328 0.322 0.000 1.068 294 H CA 0.838 57.098 56.048 0.353 0.000 1.426 294 H CB 1.121 31.182 29.762 0.499 0.000 1.410 294 H HN -0.052 nan 8.280 nan 0.000 0.597 295 K N 3.100 123.469 120.400 -0.052 0.000 2.152 295 K HA -0.205 4.504 4.320 0.649 0.000 0.206 295 K C 1.887 178.635 176.600 0.246 0.000 1.048 295 K CA 1.517 57.849 56.287 0.075 0.000 0.933 295 K CB -0.097 32.373 32.500 -0.050 0.000 0.721 295 K HN 0.609 nan 8.250 nan 0.000 0.447 296 W N 0.203 121.681 121.300 0.298 0.000 2.350 296 W HA -0.148 4.897 4.660 0.642 0.000 0.289 296 W C 0.778 177.210 176.519 -0.144 0.000 1.215 296 W CA 1.265 58.605 57.345 -0.008 0.000 1.236 296 W CB -0.029 29.309 29.460 -0.204 0.000 1.130 296 W HN -0.052 nan 8.180 nan 0.000 0.541 297 F N -0.096 119.986 119.950 0.221 0.000 2.660 297 F HA 0.287 5.203 4.527 0.648 0.000 0.302 297 F C 2.069 177.844 175.800 -0.042 0.000 1.103 297 F CA 0.416 58.423 58.000 0.012 0.000 1.340 297 F CB -0.989 38.193 39.000 0.303 0.000 1.048 297 F HN -0.076 nan 8.300 nan 0.000 0.551 298 A N -0.008 122.877 122.820 0.110 0.000 1.978 298 A HA -0.222 4.488 4.320 0.649 0.000 0.220 298 A C 2.266 179.845 177.584 -0.008 0.000 1.170 298 A CA 2.297 54.377 52.037 0.071 0.000 0.636 298 A CB -1.179 17.843 19.000 0.037 0.000 0.810 298 A HN 0.373 nan 8.150 nan 0.000 0.448 299 T N -3.285 111.215 114.554 -0.089 0.000 3.129 299 T HA 0.119 4.858 4.350 0.649 0.000 0.251 299 T C 0.536 175.133 174.700 -0.171 0.000 1.117 299 T CA 0.694 62.720 62.100 -0.124 0.000 1.034 299 T CB -0.556 68.218 68.868 -0.157 0.000 0.968 299 T HN 0.206 nan 8.240 nan 0.000 0.526 300 T N 3.518 117.936 114.554 -0.227 0.000 2.761 300 T HA 0.187 4.926 4.350 0.649 0.000 0.296 300 T C -0.415 174.020 174.700 -0.441 0.000 0.934 300 T CA -0.442 61.389 62.100 -0.448 0.000 1.091 300 T CB 0.868 69.246 68.868 -0.817 0.000 0.896 300 T HN 0.214 nan 8.240 nan 0.000 0.515 301 D N 2.513 122.735 120.400 -0.296 0.000 2.441 301 D HA 0.104 5.134 4.640 0.649 0.000 0.221 301 D C 0.238 176.470 176.300 -0.113 0.000 1.156 301 D CA -0.588 53.333 54.000 -0.131 0.000 0.896 301 D CB 0.411 41.181 40.800 -0.049 0.000 1.028 301 D HN 0.613 nan 8.370 nan 0.000 0.509 302 W N 2.853 124.167 121.300 0.024 0.000 2.363 302 W HA -0.109 4.930 4.660 0.630 0.000 0.296 302 W C 2.018 178.574 176.519 0.061 0.000 1.212 302 W CA -0.093 57.270 57.345 0.030 0.000 1.260 302 W CB -0.189 29.269 29.460 -0.004 0.000 1.131 302 W HN 0.435 nan 8.180 nan 0.000 0.530 303 I N 0.566 121.282 120.570 0.245 0.000 2.252 303 I HA -0.245 4.314 4.170 0.649 0.000 0.245 303 I C 2.556 178.773 176.117 0.168 0.000 1.102 303 I CA 1.813 63.209 61.300 0.161 0.000 1.385 303 I CB -1.295 36.756 38.000 0.086 0.000 1.064 303 I HN -0.028 nan 8.210 nan 0.000 0.414 304 A N 0.387 123.278 122.820 0.118 0.000 1.969 304 A HA -0.091 4.618 4.320 0.649 0.000 0.218 304 A C 2.245 179.913 177.584 0.140 0.000 1.169 304 A CA 1.102 53.195 52.037 0.094 0.000 0.635 304 A CB -0.577 18.455 19.000 0.053 0.000 0.810 304 A HN 0.279 nan 8.150 nan 0.000 0.445 305 I N -1.431 119.237 120.570 0.164 0.000 2.163 305 I HA -0.214 4.346 4.170 0.649 0.000 0.240 305 I C 2.369 178.710 176.117 0.373 0.000 1.081 305 I CA 1.520 62.963 61.300 0.239 0.000 1.353 305 I CB -1.614 36.444 38.000 0.097 0.000 1.054 305 I HN 0.569 nan 8.210 nan 0.000 0.407 306 Y N 2.139 122.571 120.300 0.219 0.000 2.151 306 Y HA -0.282 4.665 4.550 0.661 0.000 0.284 306 Y C 2.607 178.430 175.900 -0.127 0.000 1.166 306 Y CA 1.921 60.050 58.100 0.048 0.000 1.163 306 Y CB -0.351 38.063 38.460 -0.077 0.000 0.974 306 Y HN 0.280 nan 8.280 nan 0.000 0.511 307 Q N -0.006 119.758 119.800 -0.060 0.000 2.472 307 Q HA -0.014 4.716 4.340 0.649 0.000 0.208 307 Q C 0.178 176.039 176.000 -0.233 0.000 0.958 307 Q CA 0.734 56.426 55.803 -0.185 0.000 0.932 307 Q CB 0.101 28.826 28.738 -0.021 0.000 1.007 307 Q HN 0.458 nan 8.270 nan 0.000 0.508 308 R N -0.281 120.105 120.500 -0.190 0.000 3.651 308 R HA -0.162 4.567 4.340 0.649 0.000 0.292 308 R C 0.385 176.624 176.300 -0.101 0.000 1.161 308 R CA 0.578 56.443 56.100 -0.390 0.000 0.787 308 R CB -1.058 28.752 30.300 -0.817 0.000 1.249 308 R HN 0.063 nan 8.270 nan 0.000 0.476 309 K N 0.012 120.429 120.400 0.028 0.000 2.305 309 K HA 0.124 4.834 4.320 0.649 0.000 0.199 309 K C 0.957 177.618 176.600 0.103 0.000 1.047 309 K CA 0.545 56.856 56.287 0.041 0.000 0.976 309 K CB 0.368 32.880 32.500 0.019 0.000 0.765 309 K HN 0.107 nan 8.250 nan 0.000 0.474 310 V N 3.242 123.283 119.914 0.211 0.000 2.811 310 V HA -0.040 4.469 4.120 0.649 0.000 0.302 310 V C 0.144 176.330 176.094 0.153 0.000 1.063 310 V CA -0.425 61.982 62.300 0.178 0.000 1.088 310 V CB 0.556 32.514 31.823 0.226 0.000 0.982 310 V HN 0.205 nan 8.190 nan 0.000 0.485 311 E N 2.736 122.901 120.200 -0.057 0.000 2.229 311 E HA 0.570 5.309 4.350 0.649 0.000 0.283 311 E C 0.066 176.377 176.600 -0.481 0.000 1.030 311 E CA -0.294 56.004 56.400 -0.171 0.000 0.836 311 E CB 0.740 30.334 29.700 -0.178 0.000 1.068 311 E HN 0.817 nan 8.360 nan 0.000 0.401 312 A N 4.863 127.343 122.820 -0.566 0.000 2.440 312 A HA 0.292 5.001 4.320 0.649 0.000 0.251 312 A C -1.308 175.740 177.584 -0.893 0.000 1.089 312 A CA -1.059 50.309 52.037 -1.114 0.000 0.779 312 A CB 0.049 18.655 19.000 -0.656 0.000 1.022 312 A HN 0.581 nan 8.150 nan 0.000 0.492 313 P HA 0.053 nan 4.420 nan 0.000 0.229 313 P C -0.206 176.745 177.300 -0.580 0.000 1.160 313 P CA 0.905 63.525 63.100 -0.800 0.000 0.777 313 P CB 0.041 31.154 31.700 -0.978 0.000 0.814 314 F N 0.226 119.754 119.950 -0.703 0.000 2.581 314 F HA 0.586 5.497 4.527 0.640 0.000 0.311 314 F C -1.707 173.931 175.800 -0.271 0.000 1.113 314 F CA -1.543 56.212 58.000 -0.408 0.000 0.935 314 F CB 1.441 40.242 39.000 -0.332 0.000 1.232 314 F HN -0.377 nan 8.300 nan 0.000 0.445 315 I N 7.163 127.077 120.570 -1.093 0.000 2.499 315 I HA 0.364 4.924 4.170 0.649 0.000 0.288 315 I C -2.321 173.219 176.117 -0.961 0.000 1.048 315 I CA -2.147 58.657 61.300 -0.826 0.000 1.062 315 I CB 2.557 40.316 38.000 -0.402 0.000 1.238 315 I HN 0.416 nan 8.210 nan 0.000 0.426 316 P HA 0.054 nan 4.420 nan 0.000 0.269 316 P C -1.104 176.149 177.300 -0.080 0.000 1.209 316 P CA -0.411 62.462 63.100 -0.379 0.000 0.776 316 P CB 0.570 32.202 31.700 -0.114 0.000 0.876 317 K N 3.489 123.932 120.400 0.071 0.000 2.220 317 K HA 0.191 4.900 4.320 0.649 0.000 0.283 317 K C 0.223 176.945 176.600 0.204 0.000 1.098 317 K CA -0.086 56.285 56.287 0.140 0.000 0.928 317 K CB -0.873 31.707 32.500 0.133 0.000 1.214 317 K HN 0.463 nan 8.250 nan 0.000 0.442 318 F N 0.403 120.363 119.950 0.017 0.000 2.399 318 F HA 0.532 5.452 4.527 0.655 0.000 0.328 318 F C 0.412 176.234 175.800 0.037 0.000 1.084 318 F CA -1.221 56.802 58.000 0.038 0.000 1.053 318 F CB 1.078 40.092 39.000 0.024 0.000 1.209 318 F HN 0.165 nan 8.300 nan 0.000 0.502 319 K N 1.525 121.674 120.400 -0.419 0.000 2.895 319 K HA 0.560 5.269 4.320 0.649 0.000 0.200 319 K C -0.720 175.691 176.600 -0.314 0.000 1.133 319 K CA 0.051 55.979 56.287 -0.597 0.000 1.060 319 K CB 0.811 33.144 32.500 -0.279 0.000 0.735 319 K HN 1.234 nan 8.250 nan 0.000 0.451 320 G N 0.896 109.639 108.800 -0.095 0.000 2.340 320 G HA2 0.195 4.545 3.960 0.649 0.000 0.300 320 G HA3 0.195 4.545 3.960 0.649 0.000 0.300 320 G C -3.234 171.834 174.900 0.280 0.000 1.488 320 G CA -0.984 44.191 45.100 0.125 0.000 0.878 320 G HN -0.080 nan 8.290 nan 0.000 0.618 321 P HA 0.477 nan 4.420 nan 0.000 0.285 321 P C 0.944 178.216 177.300 -0.046 0.000 1.259 321 P CA 1.067 64.251 63.100 0.140 0.000 0.794 321 P CB 1.372 33.171 31.700 0.164 0.000 0.940 322 G N 1.792 110.472 108.800 -0.201 0.000 2.168 322 G HA2 -0.252 4.097 3.960 0.649 0.000 0.263 322 G HA3 -0.252 4.097 3.960 0.649 0.000 0.263 322 G C 0.104 174.935 174.900 -0.115 0.000 0.977 322 G CA 0.392 45.193 45.100 -0.498 0.000 0.659 322 G HN 0.755 nan 8.290 nan 0.000 0.533 323 D N 0.267 120.705 120.400 0.064 0.000 2.382 323 D HA 0.502 5.531 4.640 0.649 0.000 0.245 323 D C 1.507 177.937 176.300 0.217 0.000 1.120 323 D CA 0.850 54.920 54.000 0.118 0.000 0.890 323 D CB 0.746 41.626 40.800 0.133 0.000 1.201 323 D HN 0.374 nan 8.370 nan 0.000 0.433 324 T N -1.013 113.661 114.554 0.201 0.000 3.231 324 T HA 0.096 4.836 4.350 0.649 0.000 0.292 324 T C 1.354 176.270 174.700 0.358 0.000 1.001 324 T CA 0.166 62.448 62.100 0.303 0.000 0.920 324 T CB -0.506 68.436 68.868 0.123 0.000 1.140 324 T HN 0.272 nan 8.240 nan 0.000 0.525 325 S N 1.996 117.853 115.700 0.262 0.000 2.469 325 S HA -0.083 4.777 4.470 0.649 0.000 0.238 325 S C 1.507 176.232 174.600 0.208 0.000 0.998 325 S CA 0.427 58.747 58.200 0.200 0.000 0.957 325 S CB -0.604 62.680 63.200 0.139 0.000 0.764 325 S HN 0.506 nan 8.310 nan 0.000 0.514 326 N N 0.538 119.399 118.700 0.267 0.000 2.383 326 N HA 0.272 5.401 4.740 0.649 0.000 0.192 326 N C -0.949 174.506 175.510 -0.091 0.000 1.141 326 N CA 0.263 53.380 53.050 0.113 0.000 0.851 326 N CB 0.002 38.570 38.487 0.135 0.000 0.976 326 N HN 0.426 nan 8.380 nan 0.000 0.465 327 F N 0.464 120.500 119.950 0.142 0.000 2.522 327 F HA 0.287 5.200 4.527 0.642 0.000 0.324 327 F C 0.822 176.682 175.800 0.099 0.000 1.077 327 F CA -1.126 56.969 58.000 0.157 0.000 0.944 327 F CB 1.309 40.438 39.000 0.216 0.000 1.175 327 F HN -0.232 nan 8.300 nan 0.000 0.468 328 D N 1.046 121.589 120.400 0.239 0.000 2.360 328 D HA 0.079 5.108 4.640 0.649 0.000 0.242 328 D C -0.780 175.509 176.300 -0.018 0.000 1.184 328 D CA 0.211 54.223 54.000 0.020 0.000 0.930 328 D CB 0.701 41.403 40.800 -0.164 0.000 1.161 328 D HN 0.378 nan 8.370 nan 0.000 0.447 329 D N 0.511 120.824 120.400 -0.145 0.000 2.232 329 D HA 0.251 5.281 4.640 0.649 0.000 0.242 329 D C -0.469 175.681 176.300 -0.249 0.000 1.093 329 D CA -0.038 53.914 54.000 -0.081 0.000 0.845 329 D CB 0.728 41.517 40.800 -0.019 0.000 1.124 329 D HN 0.227 nan 8.370 nan 0.000 0.467 330 Y N 0.128 120.462 120.300 0.056 0.000 2.524 330 Y HA 0.154 5.093 4.550 0.648 0.000 0.344 330 Y C 0.874 176.792 175.900 0.031 0.000 1.012 330 Y CA -1.211 56.914 58.100 0.042 0.000 1.068 330 Y CB 1.340 39.823 38.460 0.039 0.000 1.249 330 Y HN 0.287 nan 8.280 nan 0.000 0.468 331 E N 1.678 121.984 120.200 0.176 0.000 2.413 331 E HA 0.066 4.805 4.350 0.649 0.000 0.263 331 E C -1.009 175.652 176.600 0.102 0.000 1.015 331 E CA -0.492 55.971 56.400 0.106 0.000 0.916 331 E CB 0.648 30.393 29.700 0.076 0.000 0.947 331 E HN 0.395 nan 8.360 nan 0.000 0.440 332 E N 3.156 123.399 120.200 0.073 0.000 2.130 332 E HA 0.152 4.891 4.350 0.649 0.000 0.284 332 E C -0.818 175.807 176.600 0.042 0.000 1.018 332 E CA -0.220 56.215 56.400 0.057 0.000 0.817 332 E CB 1.299 31.029 29.700 0.051 0.000 1.078 332 E HN 0.546 nan 8.360 nan 0.000 0.396 333 E N 2.096 122.316 120.200 0.033 0.000 2.204 333 E HA 0.096 4.835 4.350 0.649 0.000 0.276 333 E C -0.184 176.431 176.600 0.024 0.000 0.974 333 E CA -0.626 55.789 56.400 0.025 0.000 0.815 333 E CB 1.161 30.870 29.700 0.015 0.000 1.119 333 E HN 0.423 nan 8.360 nan 0.000 0.393 334 E N 3.201 123.416 120.200 0.025 0.000 2.436 334 E HA -0.028 4.711 4.350 0.649 0.000 0.262 334 E C -0.426 176.192 176.600 0.030 0.000 1.063 334 E CA 0.148 56.566 56.400 0.029 0.000 0.944 334 E CB 0.535 30.251 29.700 0.028 0.000 0.950 334 E HN 0.396 nan 8.360 nan 0.000 0.444 335 I N 2.528 123.125 120.570 0.045 0.000 2.313 335 I HA 0.214 4.773 4.170 0.649 0.000 0.286 335 I C 0.563 176.716 176.117 0.061 0.000 1.091 335 I CA -0.475 60.861 61.300 0.060 0.000 1.216 335 I CB 0.418 38.481 38.000 0.106 0.000 1.434 335 I HN 0.417 nan 8.210 nan 0.000 0.487 336 R N 4.941 125.465 120.500 0.040 0.000 2.410 336 R HA 0.695 5.425 4.340 0.649 0.000 0.288 336 R C -0.844 175.481 176.300 0.043 0.000 1.051 336 R CA -0.313 55.810 56.100 0.037 0.000 1.021 336 R CB 1.566 31.880 30.300 0.023 0.000 1.032 336 R HN 0.364 nan 8.270 nan 0.000 0.481 340 N N 3.561 122.275 118.700 0.024 0.000 2.399 340 N HA 0.279 5.408 4.740 0.649 0.000 0.295 340 N C -0.854 174.670 175.510 0.025 0.000 1.048 340 N CA -0.332 52.732 53.050 0.023 0.000 0.886 340 N CB 2.102 40.600 38.487 0.019 0.000 1.185 340 N HN 0.322 nan 8.380 nan 0.000 0.487 341 E N 1.682 121.899 120.200 0.029 0.000 2.376 341 E HA -0.009 4.730 4.350 0.649 0.000 0.266 341 E C -0.677 175.940 176.600 0.029 0.000 1.009 341 E CA -0.034 56.385 56.400 0.031 0.000 0.902 341 E CB 0.462 30.186 29.700 0.039 0.000 0.972 341 E HN 0.148 nan 8.360 nan 0.000 0.439 342 K N 3.012 123.427 120.400 0.025 0.000 2.182 342 K HA 0.240 4.950 4.320 0.649 0.000 0.262 342 K C -0.221 176.420 176.600 0.068 0.000 0.957 342 K CA -0.654 55.652 56.287 0.031 0.000 0.842 342 K CB 1.389 33.895 32.500 0.010 0.000 1.099 342 K HN 0.755 nan 8.250 nan 0.000 0.438 343 C N 1.850 121.202 119.300 0.087 0.000 4.235 343 C HA -0.132 4.718 4.460 0.649 0.000 0.301 343 C C 1.897 176.997 174.990 0.182 0.000 1.409 343 C CA 0.584 59.690 59.018 0.147 0.000 2.024 343 C CB -2.424 25.497 27.740 0.301 0.000 1.286 343 C HN 1.073 nan 8.230 nan 0.000 0.746 344 G N 0.494 109.356 108.800 0.104 0.000 2.421 344 G HA2 -0.194 4.156 3.960 0.649 0.000 0.216 344 G HA3 -0.194 4.156 3.960 0.649 0.000 0.216 344 G C 1.596 176.541 174.900 0.074 0.000 1.171 344 G CA 1.213 46.372 45.100 0.099 0.000 0.775 344 G HN 0.609 nan 8.290 nan 0.000 0.543 345 K N 0.598 121.010 120.400 0.021 0.000 2.026 345 K HA -0.065 4.645 4.320 0.649 0.000 0.208 345 K C 2.451 178.995 176.600 -0.093 0.000 1.048 345 K CA 1.330 57.602 56.287 -0.023 0.000 0.929 345 K CB -0.370 32.108 32.500 -0.037 0.000 0.713 345 K HN 0.294 nan 8.250 nan 0.000 0.439 346 E N -0.313 119.779 120.200 -0.181 0.000 2.118 346 E HA -0.136 4.604 4.350 0.649 0.000 0.195 346 E C 0.932 177.133 176.600 -0.665 0.000 0.992 346 E CA 1.194 57.299 56.400 -0.491 0.000 0.804 346 E CB -0.110 29.146 29.700 -0.739 0.000 0.741 346 E HN 0.233 nan 8.360 nan 0.000 0.458 347 F N -0.874 119.068 119.950 -0.014 0.000 2.735 347 F HA 0.305 5.221 4.527 0.649 0.000 0.304 347 F C 1.772 177.610 175.800 0.063 0.000 1.119 347 F CA -0.283 57.726 58.000 0.015 0.000 1.280 347 F CB 0.212 39.175 39.000 -0.062 0.000 0.994 347 F HN -0.133 nan 8.300 nan 0.000 0.520 348 S N 1.170 116.944 115.700 0.123 0.000 2.365 348 S HA -0.272 4.588 4.470 0.649 0.000 0.225 348 S C 2.153 176.823 174.600 0.117 0.000 1.039 348 S CA 2.348 60.610 58.200 0.103 0.000 1.033 348 S CB -0.195 63.029 63.200 0.039 0.000 0.887 348 S HN 0.694 nan 8.310 nan 0.000 0.447 349 E N -0.841 119.418 120.200 0.098 0.000 2.482 349 E HA 0.024 4.763 4.350 0.649 0.000 0.196 349 E C 0.776 177.441 176.600 0.109 0.000 1.047 349 E CA -0.156 56.283 56.400 0.066 0.000 0.869 349 E CB -0.262 29.438 29.700 -0.001 0.000 0.836 349 E HN 0.539 nan 8.360 nan 0.000 0.520 350 F N 0.000 119.994 119.950 0.073 0.000 2.286 350 F HA 0.000 4.916 4.527 0.649 0.000 0.279 350 F CA 0.000 58.046 58.000 0.076 0.000 1.383 350 F CB 0.000 39.072 39.000 0.120 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574