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 2dfv_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKXVAIXKTK PGYGAELVEV DVPKPGPGEV LIKVLATSIC GTDLHIYEWN DATA SEQUENCE EWAQSRIKPP QIXGHEVAGE VVEIGPGVEG IEVGDYVSVE THIVCGKCYA DATA SEQUENCE CRRGQYHVCQ NTKIFGVDTD GVFAEYAVVP AQNIWKNPKS IPPEYATLQE DATA SEQUENCE PLGNAVDTVL AGPISGKSVL ITGAGPLGLL GIAVAKASGA YPVIVSEPSD DATA SEQUENCE FRRELAKKVG ADYVINPFEE DVVKEVXDIT DGNGVDVFLE FSGAPKALEQ DATA SEQUENCE GLQAVTPAGR VSLLGLYPGK VTIDFNNLII FKALTIYGIT GRHLWETWYT DATA SEQUENCE VSRLLQSGKL NLDPIITHKY KGFDKYEEAF ELXRAGKTGK VVFXLK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.591 176.600 -0.015 0.000 1.382 3 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 3 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 7 A N 4.241 127.025 122.820 -0.060 0.000 2.515 7 A HA 0.972 5.292 4.320 -0.000 0.000 0.298 7 A C -0.901 176.493 177.584 -0.317 0.000 1.059 7 A CA -0.573 51.361 52.037 -0.171 0.000 0.698 7 A CB 1.409 20.356 19.000 -0.088 0.000 1.289 7 A HN 0.754 nan 8.150 nan 0.000 0.404 11 T N -0.003 114.447 114.554 -0.174 0.000 2.978 11 T HA 0.114 4.463 4.350 -0.000 0.000 0.262 11 T C 0.451 175.044 174.700 -0.177 0.000 1.063 11 T CA 0.783 62.794 62.100 -0.148 0.000 1.140 11 T CB -0.263 68.530 68.868 -0.124 0.000 0.886 11 T HN 0.562 nan 8.240 nan 0.000 0.470 12 K N 0.117 120.358 120.400 -0.264 0.000 2.579 12 K HA 0.573 4.893 4.320 -0.000 0.000 0.284 12 K C -3.587 172.677 176.600 -0.560 0.000 0.990 12 K CA -2.260 53.846 56.287 -0.302 0.000 0.880 12 K CB 0.532 32.901 32.500 -0.219 0.000 1.488 12 K HN -0.244 nan 8.250 nan 0.000 0.425 13 P HA 0.194 nan 4.420 nan 0.000 0.265 13 P C -0.264 176.494 177.300 -0.902 0.000 1.187 13 P CA 1.122 63.600 63.100 -1.036 0.000 0.766 13 P CB 0.474 31.985 31.700 -0.315 0.000 0.820 14 G N 1.264 109.257 108.800 -1.345 0.000 2.355 14 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.619 14 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.619 14 G C -1.699 172.977 174.900 -0.373 0.000 1.337 14 G CA -1.069 43.707 45.100 -0.540 0.000 0.993 14 G HN 0.378 nan 8.290 nan 0.000 0.599 15 Y N 1.425 121.603 120.300 -0.202 0.000 2.610 15 Y HA 0.402 4.952 4.550 -0.000 0.000 0.332 15 Y C 1.220 176.878 175.900 -0.405 0.000 1.201 15 Y CA 2.553 60.533 58.100 -0.201 0.000 1.465 15 Y CB 0.673 39.070 38.460 -0.105 0.000 1.283 15 Y HN 2.434 nan 8.280 nan 0.000 0.563 16 G N 2.344 110.441 108.800 -1.172 0.000 2.582 16 G HA2 0.373 4.332 3.960 -0.000 0.000 0.222 16 G HA3 0.373 4.332 3.960 -0.000 0.000 0.222 16 G C -1.425 172.953 174.900 -0.870 0.000 1.311 16 G CA -0.406 43.836 45.100 -1.430 0.000 0.915 16 G HN 1.548 nan 8.290 nan 0.000 0.528 17 A N -0.979 121.603 122.820 -0.398 0.000 2.599 17 A HA 0.854 5.174 4.320 -0.000 0.000 0.290 17 A C -0.752 176.845 177.584 0.022 0.000 1.101 17 A CA 0.131 52.090 52.037 -0.131 0.000 0.674 17 A CB 1.461 20.459 19.000 -0.003 0.000 1.277 17 A HN 1.018 nan 8.150 nan 0.000 0.419 18 E N -0.261 119.888 120.200 -0.085 0.000 2.256 18 E HA 0.512 4.862 4.350 -0.000 0.000 0.267 18 E C -1.608 174.858 176.600 -0.224 0.000 0.892 18 E CA -0.896 55.462 56.400 -0.070 0.000 0.775 18 E CB 2.548 32.209 29.700 -0.065 0.000 1.207 18 E HN 0.427 nan 8.360 nan 0.000 0.420 19 L N 3.863 124.966 121.223 -0.200 0.000 2.257 19 L HA 0.345 4.685 4.340 -0.000 0.000 0.290 19 L C -0.757 176.050 176.870 -0.106 0.000 1.044 19 L CA -0.361 54.329 54.840 -0.251 0.000 0.810 19 L CB 0.945 42.886 42.059 -0.196 0.000 1.193 19 L HN 0.414 nan 8.230 nan 0.000 0.425 20 V N 1.412 121.262 119.914 -0.106 0.000 3.126 20 V HA 0.702 4.822 4.120 -0.000 0.000 0.314 20 V C -0.652 175.423 176.094 -0.032 0.000 1.138 20 V CA -0.869 61.398 62.300 -0.056 0.000 1.034 20 V CB 2.106 33.893 31.823 -0.060 0.000 1.075 20 V HN 0.716 nan 8.190 nan 0.000 0.442 21 E N 0.764 120.957 120.200 -0.011 0.000 2.176 21 E HA 0.684 5.033 4.350 -0.000 0.000 0.267 21 E C -0.948 175.655 176.600 0.005 0.000 0.893 21 E CA -0.636 55.769 56.400 0.008 0.000 0.761 21 E CB 2.254 31.965 29.700 0.019 0.000 1.133 21 E HN 0.948 nan 8.360 nan 0.000 0.409 22 V N -0.679 119.243 119.914 0.014 0.000 3.141 22 V HA 0.474 4.593 4.120 -0.000 0.000 0.312 22 V C -0.532 175.574 176.094 0.019 0.000 1.157 22 V CA -1.231 61.075 62.300 0.009 0.000 1.041 22 V CB 2.009 33.832 31.823 0.000 0.000 1.071 22 V HN 0.404 nan 8.190 nan 0.000 0.441 23 D N 1.533 121.938 120.400 0.008 0.000 2.458 23 D HA 0.255 4.895 4.640 -0.000 0.000 0.243 23 D C 0.231 176.536 176.300 0.008 0.000 1.146 23 D CA 0.277 54.278 54.000 0.003 0.000 0.877 23 D CB 1.416 42.212 40.800 -0.006 0.000 1.176 23 D HN 0.553 nan 8.370 nan 0.000 0.461 24 V N 5.827 125.736 119.914 -0.009 0.000 2.509 24 V HA 0.011 4.131 4.120 -0.000 0.000 0.297 24 V C -1.452 174.624 176.094 -0.030 0.000 1.014 24 V CA -0.851 61.428 62.300 -0.035 0.000 1.127 24 V CB -0.099 31.616 31.823 -0.180 0.000 0.925 24 V HN 0.505 nan 8.190 nan 0.000 0.480 25 P HA 0.201 nan 4.420 nan 0.000 0.270 25 P C -0.706 176.593 177.300 -0.001 0.000 1.223 25 P CA -0.335 62.774 63.100 0.015 0.000 0.785 25 P CB 0.730 32.459 31.700 0.048 0.000 0.923 26 K N 2.239 122.641 120.400 0.003 0.000 2.206 26 K HA 0.371 4.691 4.320 -0.000 0.000 0.264 26 K C -2.235 174.375 176.600 0.016 0.000 0.967 26 K CA -1.790 54.496 56.287 -0.002 0.000 0.844 26 K CB 1.249 33.744 32.500 -0.008 0.000 1.099 26 K HN 0.395 nan 8.250 nan 0.000 0.441 27 P HA 0.101 nan 4.420 nan 0.000 0.276 27 P C 0.077 177.388 177.300 0.019 0.000 1.253 27 P CA -0.148 62.969 63.100 0.028 0.000 0.766 27 P CB 0.942 32.659 31.700 0.028 0.000 0.845 28 G N 4.414 113.228 108.800 0.023 0.000 2.531 28 G HA2 0.416 4.375 3.960 -0.000 0.000 0.281 28 G HA3 0.416 4.375 3.960 -0.000 0.000 0.281 28 G C -2.631 172.278 174.900 0.016 0.000 1.382 28 G CA -1.737 43.374 45.100 0.017 0.000 1.045 28 G HN 0.289 nan 8.290 nan 0.000 0.533 29 P HA 0.188 nan 4.420 nan 0.000 0.261 29 P C 0.687 177.995 177.300 0.014 0.000 1.183 29 P CA 1.668 64.774 63.100 0.011 0.000 0.761 29 P CB 0.714 32.420 31.700 0.011 0.000 0.785 30 G N 1.783 110.589 108.800 0.009 0.000 2.143 30 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 30 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 30 G C -0.132 174.773 174.900 0.010 0.000 0.991 30 G CA -0.233 44.872 45.100 0.007 0.000 0.689 30 G HN 0.551 nan 8.290 nan 0.000 0.522 31 E N -1.052 119.156 120.200 0.014 0.000 2.299 31 E HA 0.695 5.045 4.350 -0.000 0.000 0.265 31 E C 0.072 176.681 176.600 0.015 0.000 0.911 31 E CA -0.596 55.816 56.400 0.021 0.000 0.789 31 E CB 2.888 32.612 29.700 0.041 0.000 1.246 31 E HN 0.743 nan 8.360 nan 0.000 0.427 32 V N -0.768 119.157 119.914 0.018 0.000 3.074 32 V HA 0.694 4.814 4.120 -0.000 0.000 0.314 32 V C -1.253 174.873 176.094 0.053 0.000 1.117 32 V CA -1.045 61.268 62.300 0.022 0.000 1.014 32 V CB 1.766 33.590 31.823 0.002 0.000 1.057 32 V HN 0.531 nan 8.190 nan 0.000 0.438 33 L N 3.401 124.663 121.223 0.066 0.000 2.333 33 L HA 0.780 5.120 4.340 -0.000 0.000 0.280 33 L C -0.475 176.481 176.870 0.143 0.000 1.004 33 L CA -0.405 54.502 54.840 0.112 0.000 0.820 33 L CB 1.401 43.515 42.059 0.091 0.000 1.247 33 L HN 0.879 nan 8.230 nan 0.000 0.416 34 I N 1.044 121.724 120.570 0.184 0.000 2.603 34 I HA 0.568 4.738 4.170 -0.000 0.000 0.300 34 I C -0.753 175.503 176.117 0.232 0.000 1.017 34 I CA -0.919 60.487 61.300 0.176 0.000 1.098 34 I CB 1.718 39.796 38.000 0.130 0.000 1.279 34 I HN 0.631 nan 8.210 nan 0.000 0.437 35 K N 4.501 124.994 120.400 0.156 0.000 2.201 35 K HA 0.489 4.809 4.320 -0.000 0.000 0.278 35 K C -1.053 175.522 176.600 -0.041 0.000 1.027 35 K CA -0.594 55.648 56.287 -0.075 0.000 0.909 35 K CB 1.537 34.000 32.500 -0.062 0.000 1.062 35 K HN 0.640 nan 8.250 nan 0.000 0.465 36 V N 6.872 126.733 119.914 -0.088 0.000 2.555 36 V HA 0.054 4.173 4.120 -0.000 0.000 0.286 36 V C 1.077 177.182 176.094 0.018 0.000 1.044 36 V CA -0.009 62.317 62.300 0.042 0.000 1.026 36 V CB 1.061 32.961 31.823 0.128 0.000 0.981 36 V HN 0.851 nan 8.190 nan 0.000 0.480 37 L N 3.662 124.934 121.223 0.083 0.000 2.445 37 L HA 0.565 4.905 4.340 -0.000 0.000 0.207 37 L C 0.839 177.754 176.870 0.075 0.000 1.053 37 L CA 0.728 55.605 54.840 0.061 0.000 0.841 37 L CB 0.176 42.289 42.059 0.091 0.000 1.074 37 L HN 0.725 nan 8.230 nan 0.000 0.479 38 A N -0.990 121.914 122.820 0.141 0.000 2.549 38 A HA 0.686 5.006 4.320 -0.000 0.000 0.297 38 A C -0.921 176.808 177.584 0.243 0.000 1.061 38 A CA -0.269 51.864 52.037 0.160 0.000 0.690 38 A CB 1.969 21.049 19.000 0.135 0.000 1.287 38 A HN -0.106 nan 8.150 nan 0.000 0.402 39 T N 0.128 114.868 114.554 0.310 0.000 2.923 39 T HA 0.739 5.088 4.350 -0.000 0.000 0.311 39 T C -0.708 174.236 174.700 0.407 0.000 1.183 39 T CA 0.330 62.688 62.100 0.430 0.000 1.020 39 T CB 1.245 70.496 68.868 0.638 0.000 1.165 39 T HN 1.886 nan 8.240 nan 0.000 0.482 40 S N 3.074 119.001 115.700 0.379 0.000 2.632 40 S HA 0.800 5.269 4.470 -0.000 0.000 0.289 40 S C -0.833 173.931 174.600 0.273 0.000 1.115 40 S CA -0.986 57.334 58.200 0.201 0.000 0.889 40 S CB 1.142 64.403 63.200 0.101 0.000 1.116 40 S HN 0.734 nan 8.310 nan 0.000 0.486 41 I N 1.122 121.738 120.570 0.076 0.000 2.336 41 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 41 I C 0.017 176.147 176.117 0.023 0.000 0.991 41 I CA -0.712 60.651 61.300 0.106 0.000 1.227 41 I CB 1.255 39.106 38.000 -0.249 0.000 1.366 41 I HN 0.716 nan 8.210 nan 0.000 0.466 42 C N 4.370 123.694 119.300 0.041 0.000 2.351 42 C HA 0.528 4.988 4.460 -0.000 0.000 0.359 42 C C 1.945 176.947 174.990 0.019 0.000 1.193 42 C CA -0.082 58.945 59.018 0.016 0.000 2.270 42 C CB 0.884 28.624 27.740 0.000 0.000 2.369 42 C HN 1.042 nan 8.230 nan 0.000 0.553 43 G N 2.278 111.061 108.800 -0.029 0.000 2.475 43 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.220 43 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.220 43 G C 1.394 176.141 174.900 -0.256 0.000 1.125 43 G CA 1.801 46.801 45.100 -0.166 0.000 0.755 43 G HN 0.823 nan 8.290 nan 0.000 0.565 44 T N 1.039 115.584 114.554 -0.016 0.000 2.720 44 T HA -0.114 4.235 4.350 -0.000 0.000 0.268 44 T C 2.017 176.859 174.700 0.238 0.000 1.037 44 T CA 1.526 63.687 62.100 0.103 0.000 1.144 44 T CB -0.287 68.702 68.868 0.201 0.000 0.864 44 T HN 0.285 nan 8.240 nan 0.000 0.444 45 D N 0.917 121.464 120.400 0.245 0.000 2.117 45 D HA -0.056 4.584 4.640 -0.000 0.000 0.197 45 D C 2.101 178.674 176.300 0.455 0.000 0.987 45 D CA 0.642 54.876 54.000 0.389 0.000 0.829 45 D CB -0.461 40.640 40.800 0.502 0.000 0.961 45 D HN 0.197 nan 8.370 nan 0.000 0.460 46 L N 0.942 122.365 121.223 0.334 0.000 2.042 46 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 46 L C 2.042 179.049 176.870 0.228 0.000 1.076 46 L CA 1.921 56.928 54.840 0.279 0.000 0.749 46 L CB -0.741 41.354 42.059 0.060 0.000 0.893 46 L HN 0.128 nan 8.230 nan 0.000 0.432 47 H N -1.390 117.845 119.070 0.274 0.000 2.423 47 H HA -0.064 4.491 4.556 -0.000 0.000 0.297 47 H C 2.267 177.787 175.328 0.319 0.000 1.075 47 H CA 1.383 57.593 56.048 0.270 0.000 1.342 47 H CB 0.011 29.912 29.762 0.232 0.000 1.395 47 H HN 0.349 nan 8.280 nan 0.000 0.530 48 I N -0.100 120.750 120.570 0.468 0.000 2.202 48 I HA -0.304 3.865 4.170 -0.000 0.000 0.242 48 I C 2.138 178.446 176.117 0.318 0.000 1.091 48 I CA 1.212 62.752 61.300 0.399 0.000 1.368 48 I CB -0.281 37.934 38.000 0.358 0.000 1.058 48 I HN 0.255 nan 8.210 nan 0.000 0.410 49 Y N 1.920 122.215 120.300 -0.007 0.000 2.128 49 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 49 Y C 2.417 178.109 175.900 -0.348 0.000 1.154 49 Y CA 1.923 59.829 58.100 -0.325 0.000 1.149 49 Y CB -0.139 37.881 38.460 -0.732 0.000 0.976 49 Y HN 0.176 nan 8.280 nan 0.000 0.505 50 E N -1.309 118.921 120.200 0.051 0.000 2.347 50 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 50 E C 0.068 176.852 176.600 0.306 0.000 1.008 50 E CA 0.539 56.999 56.400 0.101 0.000 0.852 50 E CB -0.218 29.689 29.700 0.344 0.000 0.783 50 E HN 0.563 nan 8.360 nan 0.000 0.505 51 W N 3.017 124.339 121.300 0.036 0.000 5.721 51 W HA -0.200 4.460 4.660 -0.000 0.000 0.406 51 W C -0.313 176.274 176.519 0.113 0.000 1.576 51 W CA 0.382 57.760 57.345 0.056 0.000 0.977 51 W CB -1.538 27.922 29.460 0.001 0.000 2.771 51 W HN 0.201 nan 8.180 nan 0.000 1.435 52 N N 0.572 119.312 118.700 0.067 0.000 2.294 52 N HA 0.028 4.768 4.740 -0.000 0.000 0.248 52 N C 0.884 176.297 175.510 -0.161 0.000 1.300 52 N CA 0.952 54.008 53.050 0.010 0.000 0.925 52 N CB 0.149 38.678 38.487 0.070 0.000 1.188 52 N HN 0.164 nan 8.380 nan 0.000 0.512 53 E N -0.774 119.376 120.200 -0.084 0.000 2.085 53 E HA -0.137 4.212 4.350 -0.000 0.000 0.194 53 E C 1.543 178.061 176.600 -0.136 0.000 0.994 53 E CA 1.478 57.809 56.400 -0.115 0.000 0.801 53 E CB -0.423 29.257 29.700 -0.034 0.000 0.743 53 E HN 0.693 nan 8.360 nan 0.000 0.453 54 W N 0.730 121.909 121.300 -0.202 0.000 2.333 54 W HA -0.210 4.450 4.660 -0.000 0.000 0.316 54 W C 2.177 178.551 176.519 -0.241 0.000 1.215 54 W CA 2.585 59.823 57.345 -0.178 0.000 1.278 54 W CB -0.697 28.680 29.460 -0.137 0.000 1.154 54 W HN 0.098 nan 8.180 nan 0.000 0.486 55 A N 0.200 122.774 122.820 -0.411 0.000 1.933 55 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 55 A C 1.883 178.780 177.584 -1.144 0.000 1.175 55 A CA 1.938 53.478 52.037 -0.827 0.000 0.628 55 A CB -0.927 17.823 19.000 -0.417 0.000 0.814 55 A HN 0.578 nan 8.150 nan 0.000 0.444 56 Q N 0.128 119.228 119.800 -1.167 0.000 2.096 56 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 56 Q C 2.399 178.097 176.000 -0.503 0.000 0.982 56 Q CA 2.121 57.359 55.803 -0.942 0.000 0.850 56 Q CB -0.345 28.031 28.738 -0.603 0.000 0.901 56 Q HN 0.848 nan 8.270 nan 0.000 0.422 57 S N -0.308 115.117 115.700 -0.459 0.000 2.481 57 S HA -0.063 4.406 4.470 -0.000 0.000 0.231 57 S C 1.773 176.147 174.600 -0.377 0.000 0.996 57 S CA 1.018 59.019 58.200 -0.332 0.000 0.942 57 S CB 0.161 63.208 63.200 -0.255 0.000 0.768 57 S HN 0.158 nan 8.310 nan 0.000 0.520 58 R N -0.012 120.143 120.500 -0.575 0.000 2.310 58 R HA 0.445 4.785 4.340 -0.000 0.000 0.199 58 R C -0.142 175.937 176.300 -0.368 0.000 0.891 58 R CA 0.147 55.922 56.100 -0.543 0.000 1.060 58 R CB 0.157 29.881 30.300 -0.960 0.000 1.188 58 R HN 0.320 nan 8.270 nan 0.000 0.607 59 I N 2.231 122.595 120.570 -0.343 0.000 2.365 59 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 59 I C -0.280 175.869 176.117 0.054 0.000 1.004 59 I CA -0.281 60.968 61.300 -0.085 0.000 1.311 59 I CB 1.304 39.358 38.000 0.089 0.000 1.401 59 I HN 0.097 nan 8.210 nan 0.000 0.491 60 K N 7.967 128.383 120.400 0.027 0.000 2.404 60 K HA 0.403 4.723 4.320 -0.000 0.000 0.257 60 K C -2.445 174.167 176.600 0.021 0.000 1.026 60 K CA -1.587 54.720 56.287 0.032 0.000 0.951 60 K CB 1.054 33.551 32.500 -0.005 0.000 1.203 60 K HN 0.260 nan 8.250 nan 0.000 0.446 61 P HA -0.012 nan 4.420 nan 0.000 0.264 61 P C -2.510 174.762 177.300 -0.047 0.000 1.179 61 P CA -0.713 62.360 63.100 -0.046 0.000 0.763 61 P CB -0.115 31.512 31.700 -0.123 0.000 0.806 62 P HA 0.303 nan 4.420 nan 0.000 0.286 62 P C -1.188 176.078 177.300 -0.056 0.000 1.261 62 P CA -0.350 62.709 63.100 -0.067 0.000 0.821 62 P CB 1.342 33.002 31.700 -0.066 0.000 1.013 63 Q N 1.641 121.403 119.800 -0.062 0.000 2.352 63 Q HA 0.391 4.731 4.340 -0.000 0.000 0.270 63 Q C -0.539 175.417 176.000 -0.073 0.000 1.006 63 Q CA -0.686 55.080 55.803 -0.063 0.000 0.880 63 Q CB 1.994 30.701 28.738 -0.051 0.000 1.392 63 Q HN 0.348 nan 8.270 nan 0.000 0.401 67 H N -1.890 117.046 119.070 -0.224 0.000 3.881 67 H HA 0.306 4.862 4.556 -0.000 0.000 0.256 67 H C 0.172 175.634 175.328 0.224 0.000 1.069 67 H CA 0.193 56.301 56.048 0.100 0.000 1.145 67 H CB 0.108 29.972 29.762 0.170 0.000 1.445 67 H HN 0.461 nan 8.280 nan 0.000 0.700 68 E N 1.991 122.253 120.200 0.104 0.000 2.324 68 E HA 0.388 4.737 4.350 -0.000 0.000 0.271 68 E C -0.934 175.832 176.600 0.277 0.000 1.028 68 E CA -0.286 56.259 56.400 0.243 0.000 0.890 68 E CB 2.383 32.173 29.700 0.149 0.000 1.004 68 E HN 0.147 nan 8.360 nan 0.000 0.431 69 V N 1.650 121.737 119.914 0.288 0.000 3.048 69 V HA 0.670 4.790 4.120 -0.000 0.000 0.303 69 V C -1.669 174.566 176.094 0.235 0.000 1.214 69 V CA -0.542 61.921 62.300 0.272 0.000 0.984 69 V CB 2.183 34.171 31.823 0.275 0.000 1.054 69 V HN 0.739 nan 8.190 nan 0.000 0.430 70 A N 3.276 126.231 122.820 0.225 0.000 2.356 70 A HA 1.025 5.344 4.320 -0.000 0.000 0.310 70 A C -0.100 177.628 177.584 0.240 0.000 1.075 70 A CA 0.208 52.375 52.037 0.217 0.000 0.746 70 A CB 1.619 20.787 19.000 0.280 0.000 1.221 70 A HN 1.812 nan 8.150 nan 0.000 0.443 71 G N 0.191 109.132 108.800 0.235 0.000 2.721 71 G HA2 0.593 4.553 3.960 -0.000 0.000 0.296 71 G HA3 0.593 4.553 3.960 -0.000 0.000 0.296 71 G C -1.504 173.543 174.900 0.244 0.000 1.383 71 G CA -0.416 44.808 45.100 0.207 0.000 0.788 71 G HN 0.811 nan 8.290 nan 0.000 0.500 72 E N -0.280 120.017 120.200 0.162 0.000 2.234 72 E HA 0.516 4.866 4.350 -0.000 0.000 0.266 72 E C -0.738 175.928 176.600 0.109 0.000 0.877 72 E CA -0.658 55.827 56.400 0.142 0.000 0.758 72 E CB 2.233 31.991 29.700 0.097 0.000 1.170 72 E HN 0.264 nan 8.360 nan 0.000 0.415 73 V N 5.220 125.184 119.914 0.083 0.000 2.529 73 V HA -0.000 4.120 4.120 -0.000 0.000 0.292 73 V C 1.165 177.304 176.094 0.076 0.000 1.028 73 V CA 0.403 62.743 62.300 0.067 0.000 1.074 73 V CB 0.836 32.675 31.823 0.027 0.000 0.958 73 V HN 0.716 nan 8.190 nan 0.000 0.481 74 V N 1.147 121.119 119.914 0.097 0.000 3.572 74 V HA 0.477 4.597 4.120 -0.000 0.000 0.260 74 V C 0.424 176.553 176.094 0.057 0.000 1.324 74 V CA 0.339 62.696 62.300 0.096 0.000 1.068 74 V CB 0.242 32.166 31.823 0.168 0.000 0.837 74 V HN 0.818 nan 8.190 nan 0.000 0.450 75 E N 0.415 120.644 120.200 0.049 0.000 2.335 75 E HA 0.493 4.843 4.350 -0.000 0.000 0.280 75 E C -1.870 174.742 176.600 0.020 0.000 0.918 75 E CA -0.741 55.674 56.400 0.024 0.000 0.765 75 E CB 2.516 32.222 29.700 0.011 0.000 1.218 75 E HN 0.191 nan 8.360 nan 0.000 0.425 76 I N 2.837 123.412 120.570 0.008 0.000 2.377 76 I HA 0.369 4.539 4.170 -0.000 0.000 0.293 76 I C 1.011 177.129 176.117 0.002 0.000 0.987 76 I CA -0.311 60.991 61.300 0.002 0.000 1.185 76 I CB 0.823 38.820 38.000 -0.005 0.000 1.341 76 I HN 0.622 nan 8.210 nan 0.000 0.455 77 G N 7.114 115.917 108.800 0.004 0.000 2.634 77 G HA2 0.412 4.371 3.960 -0.000 0.000 0.255 77 G HA3 0.412 4.371 3.960 -0.000 0.000 0.255 77 G C -2.505 172.395 174.900 0.001 0.000 1.205 77 G CA -0.798 44.305 45.100 0.005 0.000 0.884 77 G HN 0.415 nan 8.290 nan 0.000 0.549 78 P HA 0.141 nan 4.420 nan 0.000 0.265 78 P C 0.930 178.230 177.300 -0.001 0.000 1.193 78 P CA 1.217 64.317 63.100 -0.000 0.000 0.765 78 P CB 1.051 32.752 31.700 0.001 0.000 0.823 79 G N 1.606 110.405 108.800 -0.003 0.000 2.268 79 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.240 79 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.240 79 G C 0.066 174.961 174.900 -0.008 0.000 1.010 79 G CA -0.001 45.097 45.100 -0.003 0.000 0.618 79 G HN 0.547 nan 8.290 nan 0.000 0.516 80 V N 2.347 122.255 119.914 -0.010 0.000 2.493 80 V HA 0.333 4.453 4.120 -0.000 0.000 0.292 80 V C 0.579 176.659 176.094 -0.023 0.000 1.016 80 V CA 0.707 62.996 62.300 -0.018 0.000 1.097 80 V CB 0.868 32.680 31.823 -0.018 0.000 0.947 80 V HN 0.449 nan 8.190 nan 0.000 0.479 81 E N 3.132 123.314 120.200 -0.029 0.000 2.244 81 E HA 0.607 4.957 4.350 -0.000 0.000 0.266 81 E C 0.918 177.487 176.600 -0.051 0.000 0.914 81 E CA -0.153 56.227 56.400 -0.034 0.000 0.794 81 E CB 1.917 31.601 29.700 -0.027 0.000 1.210 81 E HN 0.810 nan 8.360 nan 0.000 0.414 82 G N 1.665 110.431 108.800 -0.056 0.000 2.176 82 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 82 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 82 G C 0.051 174.892 174.900 -0.097 0.000 0.979 82 G CA -0.031 45.023 45.100 -0.078 0.000 0.641 82 G HN 0.419 nan 8.290 nan 0.000 0.530 83 I N 0.684 121.205 120.570 -0.081 0.000 2.509 83 I HA 0.562 4.731 4.170 -0.000 0.000 0.293 83 I C -0.218 175.866 176.117 -0.054 0.000 1.020 83 I CA -0.818 60.432 61.300 -0.083 0.000 1.088 83 I CB 1.991 39.940 38.000 -0.085 0.000 1.267 83 I HN 0.058 nan 8.210 nan 0.000 0.430 84 E N 4.112 124.283 120.200 -0.048 0.000 2.256 84 E HA 0.431 4.780 4.350 -0.000 0.000 0.267 84 E C -1.051 175.540 176.600 -0.015 0.000 0.892 84 E CA -1.061 55.322 56.400 -0.029 0.000 0.775 84 E CB 2.907 32.590 29.700 -0.029 0.000 1.207 84 E HN 0.211 nan 8.360 nan 0.000 0.420 85 V N 2.054 121.966 119.914 -0.003 0.000 2.681 85 V HA 0.012 4.132 4.120 -0.000 0.000 0.306 85 V C 1.415 177.517 176.094 0.012 0.000 1.077 85 V CA 2.218 64.524 62.300 0.011 0.000 1.224 85 V CB 0.197 32.028 31.823 0.012 0.000 0.879 85 V HN 1.124 nan 8.190 nan 0.000 0.494 86 G N 3.696 112.511 108.800 0.026 0.000 2.213 86 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.236 86 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.236 86 G C -0.035 174.887 174.900 0.036 0.000 0.991 86 G CA 0.042 45.157 45.100 0.026 0.000 0.629 86 G HN 0.694 nan 8.290 nan 0.000 0.517 87 D N 0.170 120.586 120.400 0.027 0.000 2.458 87 D HA 0.333 4.973 4.640 -0.000 0.000 0.243 87 D C 0.229 176.592 176.300 0.104 0.000 1.146 87 D CA 0.033 54.050 54.000 0.029 0.000 0.877 87 D CB 0.350 41.132 40.800 -0.029 0.000 1.176 87 D HN 0.202 nan 8.370 nan 0.000 0.461 88 Y N 3.574 123.851 120.300 -0.038 0.000 2.393 88 Y HA 0.357 4.907 4.550 -0.000 0.000 0.338 88 Y C -0.280 175.604 175.900 -0.026 0.000 1.029 88 Y CA -0.881 57.210 58.100 -0.015 0.000 1.239 88 Y CB 0.198 38.656 38.460 -0.003 0.000 1.170 88 Y HN 0.135 nan 8.280 nan 0.000 0.515 89 V N 2.196 122.043 119.914 -0.112 0.000 3.078 89 V HA 0.881 5.001 4.120 -0.000 0.000 0.311 89 V C -0.664 175.373 176.094 -0.095 0.000 1.138 89 V CA -0.719 61.487 62.300 -0.156 0.000 1.007 89 V CB 1.817 33.589 31.823 -0.084 0.000 1.045 89 V HN 0.701 nan 8.190 nan 0.000 0.432 90 S N 0.396 116.098 115.700 0.003 0.000 2.811 90 S HA 0.910 5.380 4.470 -0.000 0.000 0.311 90 S C -1.008 173.607 174.600 0.024 0.000 1.152 90 S CA -0.610 57.660 58.200 0.116 0.000 0.864 90 S CB 2.034 65.430 63.200 0.327 0.000 1.226 90 S HN 0.980 nan 8.310 nan 0.000 0.541 91 V N 1.940 121.907 119.914 0.089 0.000 2.577 91 V HA 0.454 4.574 4.120 -0.000 0.000 0.303 91 V C -0.597 175.543 176.094 0.077 0.000 1.042 91 V CA -0.695 61.586 62.300 -0.032 0.000 0.872 91 V CB 1.653 33.411 31.823 -0.109 0.000 0.998 91 V HN 0.838 nan 8.190 nan 0.000 0.423 92 E N 2.847 123.017 120.200 -0.050 0.000 2.289 92 E HA 0.282 4.632 4.350 -0.000 0.000 0.278 92 E C 1.066 177.734 176.600 0.114 0.000 1.032 92 E CA 0.309 56.788 56.400 0.132 0.000 0.854 92 E CB 1.635 31.309 29.700 -0.044 0.000 1.046 92 E HN 0.812 nan 8.360 nan 0.000 0.409 93 T N 0.912 115.596 114.554 0.218 0.000 3.054 93 T HA 0.038 4.387 4.350 -0.000 0.000 0.259 93 T C 0.474 175.312 174.700 0.230 0.000 1.092 93 T CA 0.259 62.493 62.100 0.223 0.000 1.121 93 T CB -0.322 68.612 68.868 0.111 0.000 0.912 93 T HN 0.495 nan 8.240 nan 0.000 0.489 94 H N 1.096 120.184 119.070 0.030 0.000 2.878 94 H HA 0.317 4.873 4.556 -0.000 0.000 0.290 94 H C -0.459 174.872 175.328 0.006 0.000 1.065 94 H CA -0.325 55.732 56.048 0.016 0.000 1.477 94 H CB 0.550 30.308 29.762 -0.006 0.000 1.484 94 H HN 0.293 nan 8.280 nan 0.000 0.504 95 I N 5.368 125.996 120.570 0.096 0.000 2.306 95 I HA 0.072 4.242 4.170 -0.000 0.000 0.288 95 I C 0.379 176.532 176.117 0.059 0.000 1.036 95 I CA -0.593 60.749 61.300 0.072 0.000 1.221 95 I CB 0.927 38.977 38.000 0.085 0.000 1.385 95 I HN 0.294 nan 8.210 nan 0.000 0.472 96 V N 3.489 123.435 119.914 0.054 0.000 2.850 96 V HA 0.327 4.447 4.120 -0.000 0.000 0.315 96 V C 0.949 177.084 176.094 0.068 0.000 1.064 96 V CA -0.545 61.799 62.300 0.074 0.000 0.979 96 V CB 1.529 33.420 31.823 0.114 0.000 1.039 96 V HN 0.973 nan 8.190 nan 0.000 0.452 97 C N 0.378 119.727 119.300 0.080 0.000 2.512 97 C HA 0.516 4.976 4.460 -0.000 0.000 0.276 97 C C 2.149 177.190 174.990 0.085 0.000 1.368 97 C CA 0.550 59.610 59.018 0.070 0.000 1.755 97 C CB -0.967 26.809 27.740 0.060 0.000 2.008 97 C HN 2.396 nan 8.230 nan 0.000 0.511 98 G N 0.892 109.769 108.800 0.129 0.000 2.184 98 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.264 98 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.264 98 G C 0.865 175.840 174.900 0.124 0.000 0.975 98 G CA 0.981 46.174 45.100 0.155 0.000 0.642 98 G HN 0.632 nan 8.290 nan 0.000 0.536 99 K N -0.732 119.726 120.400 0.096 0.000 2.436 99 K HA 0.269 4.588 4.320 -0.000 0.000 0.198 99 K C 1.863 178.509 176.600 0.076 0.000 1.174 99 K CA 0.479 56.812 56.287 0.077 0.000 0.951 99 K CB 0.360 32.896 32.500 0.061 0.000 1.040 99 K HN 0.681 nan 8.250 nan 0.000 0.536 100 C N -0.319 119.025 119.300 0.074 0.000 2.633 100 C HA 0.197 4.657 4.460 -0.000 0.000 0.345 100 C C 1.698 176.758 174.990 0.116 0.000 1.384 100 C CA -0.963 58.106 59.018 0.085 0.000 2.418 100 C CB -0.073 27.707 27.740 0.068 0.000 2.425 100 C HN 0.454 nan 8.230 nan 0.000 0.705 101 Y N 1.673 121.963 120.300 -0.016 0.000 2.165 101 Y HA -0.053 4.497 4.550 -0.000 0.000 0.286 101 Y C 2.465 178.332 175.900 -0.054 0.000 1.155 101 Y CA 2.480 60.564 58.100 -0.027 0.000 1.164 101 Y CB -1.095 37.351 38.460 -0.024 0.000 0.978 101 Y HN 0.825 nan 8.280 nan 0.000 0.513 102 A N -0.686 122.069 122.820 -0.109 0.000 1.865 102 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 102 A C 2.497 179.906 177.584 -0.292 0.000 1.191 102 A CA 2.038 53.925 52.037 -0.251 0.000 0.623 102 A CB -1.622 17.276 19.000 -0.170 0.000 0.826 102 A HN 0.619 nan 8.150 nan 0.000 0.444 103 C N -1.245 117.951 119.300 -0.172 0.000 2.413 103 C HA -0.083 4.377 4.460 -0.000 0.000 0.276 103 C C 2.847 177.695 174.990 -0.238 0.000 1.248 103 C CA 1.235 60.133 59.018 -0.200 0.000 1.742 103 C CB -1.395 26.410 27.740 0.109 0.000 2.017 103 C HN 0.604 nan 8.230 nan 0.000 0.481 104 R N 0.085 120.520 120.500 -0.108 0.000 2.189 104 R HA -0.013 4.326 4.340 -0.000 0.000 0.223 104 R C 2.063 178.281 176.300 -0.136 0.000 1.092 104 R CA 0.793 56.860 56.100 -0.055 0.000 0.989 104 R CB -0.157 30.164 30.300 0.034 0.000 0.876 104 R HN 0.552 nan 8.270 nan 0.000 0.457 105 R N -0.430 119.906 120.500 -0.274 0.000 2.310 105 R HA 0.084 4.424 4.340 -0.000 0.000 0.202 105 R C 0.692 176.819 176.300 -0.287 0.000 0.933 105 R CA 0.542 56.468 56.100 -0.290 0.000 1.054 105 R CB 0.596 30.634 30.300 -0.438 0.000 0.985 105 R HN 0.348 nan 8.270 nan 0.000 0.489 106 G N 1.002 109.537 108.800 -0.442 0.000 2.143 106 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 106 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 106 G C 0.161 174.711 174.900 -0.585 0.000 0.991 106 G CA -0.102 44.639 45.100 -0.599 0.000 0.689 106 G HN 0.251 nan 8.290 nan 0.000 0.522 107 Q N 0.015 119.503 119.800 -0.520 0.000 2.936 107 Q HA 0.401 4.741 4.340 -0.000 0.000 0.383 107 Q C 1.039 176.849 176.000 -0.317 0.000 1.167 107 Q CA -0.635 55.004 55.803 -0.273 0.000 1.038 107 Q CB -0.217 28.362 28.738 -0.266 0.000 1.409 107 Q HN 0.622 nan 8.270 nan 0.000 0.448 108 Y N -0.127 120.155 120.300 -0.029 0.000 2.256 108 Y HA -0.271 4.279 4.550 -0.000 0.000 0.288 108 Y C 2.244 178.099 175.900 -0.074 0.000 1.155 108 Y CA 1.986 60.048 58.100 -0.063 0.000 1.203 108 Y CB -0.690 37.718 38.460 -0.087 0.000 0.980 108 Y HN 0.654 nan 8.280 nan 0.000 0.530 109 H N -1.401 117.616 119.070 -0.088 0.000 2.518 109 H HA 0.023 4.579 4.556 -0.000 0.000 0.289 109 H C 1.026 176.345 175.328 -0.015 0.000 1.051 109 H CA 1.167 57.117 56.048 -0.163 0.000 1.280 109 H CB -0.561 28.969 29.762 -0.387 0.000 1.380 109 H HN 0.218 nan 8.280 nan 0.000 0.566 110 V N -1.934 117.712 119.914 -0.448 0.000 2.915 110 V HA 0.222 4.341 4.120 -0.000 0.000 0.364 110 V C 0.681 176.694 176.094 -0.134 0.000 1.354 110 V CA -1.077 61.058 62.300 -0.275 0.000 1.213 110 V CB -1.004 30.592 31.823 -0.378 0.000 1.268 110 V HN 0.526 nan 8.190 nan 0.000 0.557 111 C N 1.551 120.822 119.300 -0.049 0.000 2.378 111 C HA -0.011 4.449 4.460 -0.000 0.000 0.395 111 C C 1.943 176.933 174.990 -0.000 0.000 1.476 111 C CA 0.995 60.014 59.018 0.002 0.000 1.541 111 C CB -0.034 27.748 27.740 0.070 0.000 2.524 111 C HN 0.853 nan 8.230 nan 0.000 0.595 112 Q N 2.527 122.331 119.800 0.006 0.000 2.436 112 Q HA -0.035 4.305 4.340 -0.000 0.000 0.209 112 Q C 0.757 176.767 176.000 0.016 0.000 0.965 112 Q CA 1.469 57.279 55.803 0.013 0.000 0.910 112 Q CB -0.028 28.726 28.738 0.027 0.000 0.980 112 Q HN 0.860 nan 8.270 nan 0.000 0.491 113 N N -0.340 118.373 118.700 0.021 0.000 2.480 113 N HA 0.094 4.833 4.740 -0.000 0.000 0.281 113 N C -1.218 174.300 175.510 0.015 0.000 1.381 113 N CA -0.166 52.896 53.050 0.019 0.000 0.903 113 N CB 1.255 39.758 38.487 0.027 0.000 1.274 113 N HN -0.098 nan 8.380 nan 0.000 0.505 114 T N 1.440 115.996 114.554 0.003 0.000 2.916 114 T HA 0.112 4.462 4.350 -0.000 0.000 0.303 114 T C 0.280 174.960 174.700 -0.032 0.000 1.025 114 T CA 0.246 62.336 62.100 -0.017 0.000 1.142 114 T CB 0.578 69.408 68.868 -0.063 0.000 0.947 114 T HN -0.058 nan 8.240 nan 0.000 0.544 115 K N 2.701 123.088 120.400 -0.022 0.000 2.259 115 K HA 0.526 4.846 4.320 -0.000 0.000 0.252 115 K C -0.589 175.998 176.600 -0.022 0.000 0.936 115 K CA -0.862 55.418 56.287 -0.012 0.000 0.810 115 K CB 1.828 34.342 32.500 0.023 0.000 1.143 115 K HN 0.381 nan 8.250 nan 0.000 0.427 116 I N 2.890 123.450 120.570 -0.017 0.000 2.362 116 I HA 0.238 4.408 4.170 -0.000 0.000 0.289 116 I C -0.039 176.121 176.117 0.072 0.000 0.994 116 I CA -1.003 60.290 61.300 -0.013 0.000 1.158 116 I CB 0.630 38.597 38.000 -0.055 0.000 1.315 116 I HN 0.487 nan 8.210 nan 0.000 0.451 117 F N 5.664 125.603 119.950 -0.018 0.000 2.578 117 F HA 0.428 4.955 4.527 -0.000 0.000 0.381 117 F C 1.385 177.206 175.800 0.035 0.000 1.069 117 F CA 1.204 59.216 58.000 0.019 0.000 1.231 117 F CB 0.650 39.677 39.000 0.046 0.000 1.086 117 F HN 0.817 nan 8.300 nan 0.000 0.564 118 G N 3.398 111.890 108.800 -0.513 0.000 2.179 118 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 118 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 118 G C 0.326 175.189 174.900 -0.062 0.000 0.977 118 G CA 0.314 45.237 45.100 -0.296 0.000 0.641 118 G HN 0.777 nan 8.290 nan 0.000 0.533 119 V N -0.602 119.292 119.914 -0.032 0.000 3.103 119 V HA 0.180 4.299 4.120 -0.000 0.000 0.229 119 V C 1.608 177.688 176.094 -0.024 0.000 1.304 119 V CA 1.378 63.703 62.300 0.041 0.000 1.298 119 V CB 0.369 32.277 31.823 0.140 0.000 1.093 119 V HN 0.203 nan 8.190 nan 0.000 0.489 120 D N 1.052 121.433 120.400 -0.032 0.000 2.349 120 D HA 0.144 4.784 4.640 -0.000 0.000 0.214 120 D C 0.877 177.144 176.300 -0.054 0.000 1.063 120 D CA 0.926 54.903 54.000 -0.039 0.000 0.847 120 D CB 0.947 41.736 40.800 -0.018 0.000 0.933 120 D HN 0.613 nan 8.370 nan 0.000 0.513 121 T N -2.249 112.241 114.554 -0.107 0.000 2.841 121 T HA 0.261 4.611 4.350 -0.000 0.000 0.296 121 T C -0.631 173.921 174.700 -0.247 0.000 1.166 121 T CA -0.906 61.103 62.100 -0.152 0.000 1.007 121 T CB 2.548 71.323 68.868 -0.156 0.000 1.253 121 T HN -0.370 nan 8.240 nan 0.000 0.511 122 D N 0.644 120.911 120.400 -0.222 0.000 2.472 122 D HA 0.424 5.064 4.640 -0.000 0.000 0.237 122 D C 0.909 176.928 176.300 -0.468 0.000 1.141 122 D CA 0.653 54.509 54.000 -0.240 0.000 0.875 122 D CB 0.938 41.658 40.800 -0.132 0.000 1.192 122 D HN 0.822 nan 8.370 nan 0.000 0.450 123 G N -0.283 108.295 108.800 -0.371 0.000 2.782 123 G HA2 0.397 4.357 3.960 -0.000 0.000 0.201 123 G HA3 0.397 4.357 3.960 -0.000 0.000 0.201 123 G C 0.612 175.423 174.900 -0.147 0.000 1.374 123 G CA -0.104 44.752 45.100 -0.407 0.000 1.039 123 G HN 0.407 nan 8.290 nan 0.000 0.576 124 V N -3.302 116.560 119.914 -0.086 0.000 3.477 124 V HA 0.427 4.547 4.120 -0.000 0.000 0.297 124 V C -0.100 176.126 176.094 0.221 0.000 1.433 124 V CA -0.333 62.042 62.300 0.125 0.000 1.052 124 V CB -0.362 31.616 31.823 0.259 0.000 0.895 124 V HN 0.242 nan 8.190 nan 0.000 0.438 125 F N 3.210 123.151 119.950 -0.015 0.000 2.678 125 F HA 0.836 5.363 4.527 -0.000 0.000 0.358 125 F C 0.780 176.292 175.800 -0.479 0.000 1.256 125 F CA -0.580 57.244 58.000 -0.293 0.000 1.278 125 F CB -0.783 37.914 39.000 -0.505 0.000 1.681 125 F HN 0.440 nan 8.300 nan 0.000 0.661 126 A N 0.885 123.797 122.820 0.153 0.000 2.564 126 A HA 0.502 4.822 4.320 -0.000 0.000 0.291 126 A C 0.755 178.527 177.584 0.314 0.000 1.102 126 A CA -0.704 51.440 52.037 0.179 0.000 0.660 126 A CB 0.765 19.823 19.000 0.097 0.000 1.283 126 A HN 0.321 nan 8.150 nan 0.000 0.430 127 E N -0.966 119.363 120.200 0.214 0.000 2.208 127 E HA 0.008 4.358 4.350 -0.000 0.000 0.193 127 E C -0.728 175.660 176.600 -0.353 0.000 0.988 127 E CA 1.375 57.757 56.400 -0.030 0.000 0.828 127 E CB -0.009 29.679 29.700 -0.020 0.000 0.763 127 E HN 0.521 nan 8.360 nan 0.000 0.478 128 Y N -1.185 119.197 120.300 0.138 0.000 2.588 128 Y HA 0.605 5.154 4.550 -0.000 0.000 0.343 128 Y C -0.617 175.360 175.900 0.128 0.000 1.065 128 Y CA -1.251 56.921 58.100 0.120 0.000 1.038 128 Y CB 2.126 40.638 38.460 0.087 0.000 1.297 128 Y HN -0.194 nan 8.280 nan 0.000 0.467 129 A N 0.944 123.945 122.820 0.301 0.000 2.520 129 A HA 0.633 4.952 4.320 -0.000 0.000 0.298 129 A C -1.867 175.864 177.584 0.246 0.000 1.051 129 A CA -0.731 51.462 52.037 0.260 0.000 0.690 129 A CB 1.441 20.618 19.000 0.296 0.000 1.281 129 A HN 0.656 nan 8.150 nan 0.000 0.402 130 V N 2.699 122.749 119.914 0.227 0.000 2.546 130 V HA 0.686 4.806 4.120 -0.000 0.000 0.284 130 V C -0.703 175.567 176.094 0.294 0.000 1.050 130 V CA 0.071 62.491 62.300 0.200 0.000 0.981 130 V CB 1.200 33.109 31.823 0.142 0.000 0.990 130 V HN 0.854 nan 8.190 nan 0.000 0.474 131 V N 7.370 127.376 119.914 0.153 0.000 2.686 131 V HA 0.437 4.557 4.120 -0.000 0.000 0.306 131 V C -2.545 173.535 176.094 -0.023 0.000 1.065 131 V CA -1.859 60.437 62.300 -0.006 0.000 0.894 131 V CB 2.093 33.817 31.823 -0.166 0.000 1.004 131 V HN 0.813 nan 8.190 nan 0.000 0.424 132 P HA 0.120 nan 4.420 nan 0.000 0.264 132 P C 0.655 177.923 177.300 -0.053 0.000 1.193 132 P CA 0.195 63.286 63.100 -0.015 0.000 0.763 132 P CB 0.862 32.566 31.700 0.006 0.000 0.810 133 A N 4.324 127.124 122.820 -0.033 0.000 1.978 133 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 133 A C 1.874 179.420 177.584 -0.063 0.000 1.170 133 A CA 1.473 53.478 52.037 -0.054 0.000 0.636 133 A CB -0.980 17.995 19.000 -0.041 0.000 0.810 133 A HN 0.672 nan 8.150 nan 0.000 0.448 134 Q N -0.304 119.481 119.800 -0.025 0.000 2.436 134 Q HA -0.074 4.266 4.340 -0.000 0.000 0.209 134 Q C 0.236 176.288 176.000 0.087 0.000 0.965 134 Q CA 1.586 57.399 55.803 0.017 0.000 0.910 134 Q CB -0.604 28.158 28.738 0.040 0.000 0.980 134 Q HN 0.667 nan 8.270 nan 0.000 0.491 135 N N 0.170 118.878 118.700 0.015 0.000 2.270 135 N HA 0.202 4.942 4.740 -0.000 0.000 0.198 135 N C -0.448 175.022 175.510 -0.067 0.000 1.117 135 N CA -0.079 52.992 53.050 0.034 0.000 0.845 135 N CB 0.563 39.000 38.487 -0.083 0.000 0.980 135 N HN 0.165 nan 8.380 nan 0.000 0.486 136 I N 0.605 121.087 120.570 -0.148 0.000 2.441 136 I HA 0.074 4.244 4.170 -0.000 0.000 0.287 136 I C -0.154 175.747 176.117 -0.360 0.000 1.049 136 I CA -0.362 60.806 61.300 -0.219 0.000 1.381 136 I CB 0.363 38.246 38.000 -0.195 0.000 1.409 136 I HN 0.239 nan 8.210 nan 0.000 0.523 137 W N 7.650 128.612 121.300 -0.563 0.000 2.417 137 W HA 0.307 4.966 4.660 -0.000 0.000 0.315 137 W C -0.748 175.518 176.519 -0.422 0.000 1.045 137 W CA -0.941 55.995 57.345 -0.682 0.000 1.221 137 W CB 1.307 30.245 29.460 -0.871 0.000 1.309 137 W HN 0.491 nan 8.180 nan 0.000 0.453 138 K N 4.809 124.615 120.400 -0.991 0.000 2.339 138 K HA 0.089 4.409 4.320 -0.000 0.000 0.286 138 K C -0.277 175.843 176.600 -0.800 0.000 1.050 138 K CA 0.107 55.953 56.287 -0.736 0.000 0.956 138 K CB 0.835 32.990 32.500 -0.574 0.000 0.990 138 K HN 0.441 nan 8.250 nan 0.000 0.475 139 N N 3.592 122.039 118.700 -0.422 0.000 2.498 139 N HA 0.222 4.962 4.740 -0.000 0.000 0.287 139 N C -2.550 172.928 175.510 -0.055 0.000 1.097 139 N CA -1.679 51.226 53.050 -0.242 0.000 0.973 139 N CB 0.934 39.052 38.487 -0.614 0.000 1.153 139 N HN 0.256 nan 8.380 nan 0.000 0.472 140 P HA 0.013 nan 4.420 nan 0.000 0.268 140 P C 0.157 177.613 177.300 0.261 0.000 1.205 140 P CA -0.158 63.015 63.100 0.121 0.000 0.771 140 P CB 0.748 32.523 31.700 0.125 0.000 0.858 141 K N 1.125 121.653 120.400 0.213 0.000 2.283 141 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 141 K C 1.737 178.411 176.600 0.122 0.000 1.048 141 K CA 1.359 57.754 56.287 0.180 0.000 0.948 141 K CB -0.543 31.989 32.500 0.054 0.000 0.742 141 K HN 0.575 nan 8.250 nan 0.000 0.458 142 S N 0.886 116.661 115.700 0.125 0.000 2.442 142 S HA -0.061 4.409 4.470 -0.000 0.000 0.236 142 S C 1.165 175.850 174.600 0.142 0.000 1.007 142 S CA 0.357 58.619 58.200 0.103 0.000 0.965 142 S CB -0.492 62.766 63.200 0.095 0.000 0.773 142 S HN 0.161 nan 8.310 nan 0.000 0.504 143 I N 3.466 124.175 120.570 0.231 0.000 2.379 143 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 143 I C -2.521 173.757 176.117 0.269 0.000 1.063 143 I CA -2.431 59.030 61.300 0.269 0.000 1.351 143 I CB 0.603 38.780 38.000 0.295 0.000 1.410 143 I HN -0.015 nan 8.210 nan 0.000 0.505 144 P HA 0.106 nan 4.420 nan 0.000 0.268 144 P C -2.041 175.320 177.300 0.101 0.000 1.205 144 P CA -1.100 61.997 63.100 -0.005 0.000 0.771 144 P CB 0.158 31.700 31.700 -0.263 0.000 0.858 145 P HA -0.236 nan 4.420 nan 0.000 0.216 145 P C 1.309 178.687 177.300 0.131 0.000 1.150 145 P CA 1.503 64.729 63.100 0.210 0.000 0.843 145 P CB -0.271 31.511 31.700 0.137 0.000 0.787 146 E N -1.890 118.314 120.200 0.006 0.000 2.268 146 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 146 E C 1.065 177.760 176.600 0.158 0.000 0.995 146 E CA 1.120 57.528 56.400 0.014 0.000 0.836 146 E CB -0.674 28.968 29.700 -0.097 0.000 0.763 146 E HN 0.267 nan 8.360 nan 0.000 0.491 147 Y N 0.672 121.021 120.300 0.083 0.000 2.441 147 Y HA 0.360 4.910 4.550 -0.000 0.000 0.288 147 Y C 2.648 178.597 175.900 0.081 0.000 1.118 147 Y CA -0.108 58.031 58.100 0.065 0.000 1.215 147 Y CB -0.799 37.698 38.460 0.060 0.000 1.118 147 Y HN 0.143 nan 8.280 nan 0.000 0.547 148 A N -0.700 122.292 122.820 0.286 0.000 1.978 148 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 148 A C 2.349 180.050 177.584 0.195 0.000 1.170 148 A CA 2.269 54.434 52.037 0.214 0.000 0.636 148 A CB -1.200 17.901 19.000 0.167 0.000 0.810 148 A HN 0.376 nan 8.150 nan 0.000 0.448 149 T N -0.515 114.159 114.554 0.200 0.000 3.007 149 T HA 0.022 4.372 4.350 -0.000 0.000 0.270 149 T C 1.276 176.072 174.700 0.160 0.000 1.107 149 T CA 1.081 63.298 62.100 0.195 0.000 1.118 149 T CB -0.492 68.494 68.868 0.197 0.000 0.889 149 T HN 0.397 nan 8.240 nan 0.000 0.506 150 L N 0.628 121.928 121.223 0.127 0.000 2.612 150 L HA 0.204 4.544 4.340 -0.000 0.000 0.230 150 L C 2.407 179.266 176.870 -0.018 0.000 1.140 150 L CA 0.141 55.017 54.840 0.061 0.000 0.896 150 L CB -0.318 41.768 42.059 0.045 0.000 1.065 150 L HN 0.274 nan 8.230 nan 0.000 0.447 151 Q N 0.100 119.883 119.800 -0.029 0.000 2.167 151 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 151 Q C 1.777 177.484 176.000 -0.487 0.000 0.970 151 Q CA 1.055 56.696 55.803 -0.269 0.000 0.855 151 Q CB 0.152 28.738 28.738 -0.254 0.000 0.911 151 Q HN 0.527 nan 8.270 nan 0.000 0.438 152 E N 0.318 120.395 120.200 -0.205 0.000 2.031 152 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 152 E C -0.804 175.720 176.600 -0.127 0.000 0.994 152 E CA 1.232 57.546 56.400 -0.143 0.000 0.800 152 E CB -0.941 28.861 29.700 0.170 0.000 0.752 152 E HN 0.368 nan 8.360 nan 0.000 0.447 153 P HA -0.121 nan 4.420 nan 0.000 0.219 153 P C 1.752 178.997 177.300 -0.091 0.000 1.150 153 P CA 0.770 63.851 63.100 -0.032 0.000 0.814 153 P CB -0.005 31.699 31.700 0.006 0.000 0.787 154 L N 0.679 121.818 121.223 -0.141 0.000 2.079 154 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 154 L C 2.491 179.225 176.870 -0.228 0.000 1.081 154 L CA 2.172 56.909 54.840 -0.172 0.000 0.752 154 L CB -1.755 40.195 42.059 -0.182 0.000 0.896 154 L HN -0.027 nan 8.230 nan 0.000 0.433 155 G N -1.135 107.453 108.800 -0.354 0.000 2.402 155 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.216 155 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.216 155 G C 1.417 176.176 174.900 -0.236 0.000 1.162 155 G CA 0.900 45.757 45.100 -0.404 0.000 0.777 155 G HN 0.536 nan 8.290 nan 0.000 0.539 156 N N 0.951 119.552 118.700 -0.166 0.000 2.094 156 N HA -0.089 4.651 4.740 -0.000 0.000 0.191 156 N C 2.475 177.978 175.510 -0.012 0.000 1.023 156 N CA 1.278 54.280 53.050 -0.080 0.000 0.857 156 N CB -0.181 38.294 38.487 -0.019 0.000 1.013 156 N HN 0.359 nan 8.380 nan 0.000 0.426 157 A N 0.549 123.387 122.820 0.030 0.000 1.898 157 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 157 A C 2.396 180.013 177.584 0.055 0.000 1.181 157 A CA 1.054 53.176 52.037 0.141 0.000 0.620 157 A CB -0.790 18.229 19.000 0.032 0.000 0.819 157 A HN 0.113 nan 8.150 nan 0.000 0.442 158 V N 0.745 120.628 119.914 -0.051 0.000 2.287 158 V HA -0.268 3.851 4.120 -0.000 0.000 0.248 158 V C 2.129 178.174 176.094 -0.081 0.000 1.053 158 V CA 2.476 64.730 62.300 -0.077 0.000 1.027 158 V CB -0.762 30.984 31.823 -0.129 0.000 0.646 158 V HN 0.512 nan 8.190 nan 0.000 0.447 159 D N -0.607 119.734 120.400 -0.098 0.000 2.219 159 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 159 D C 2.251 178.480 176.300 -0.119 0.000 0.970 159 D CA 1.490 55.422 54.000 -0.113 0.000 0.851 159 D CB -0.268 40.481 40.800 -0.085 0.000 0.943 159 D HN 0.431 nan 8.370 nan 0.000 0.488 160 T N 0.192 114.688 114.554 -0.096 0.000 2.701 160 T HA -0.072 4.277 4.350 -0.000 0.000 0.263 160 T C 2.288 176.937 174.700 -0.085 0.000 1.040 160 T CA 0.753 62.764 62.100 -0.149 0.000 1.147 160 T CB -0.398 68.291 68.868 -0.298 0.000 0.865 160 T HN -0.040 nan 8.240 nan 0.000 0.426 161 V N 1.527 121.446 119.914 0.009 0.000 2.295 161 V HA -0.041 4.079 4.120 -0.000 0.000 0.246 161 V C 2.034 178.112 176.094 -0.026 0.000 1.049 161 V CA 1.472 63.790 62.300 0.029 0.000 1.024 161 V CB -0.570 31.286 31.823 0.055 0.000 0.648 161 V HN 0.441 nan 8.190 nan 0.000 0.447 162 L N 0.010 121.193 121.223 -0.066 0.000 2.685 162 L HA 0.295 4.635 4.340 -0.000 0.000 0.233 162 L C 2.156 178.926 176.870 -0.166 0.000 1.173 162 L CA 0.331 55.115 54.840 -0.093 0.000 0.961 162 L CB -0.432 41.573 42.059 -0.090 0.000 1.217 162 L HN 0.267 nan 8.230 nan 0.000 0.478 163 A N 0.205 122.900 122.820 -0.208 0.000 2.067 163 A HA 0.200 4.520 4.320 -0.000 0.000 0.219 163 A C 1.270 178.609 177.584 -0.407 0.000 1.158 163 A CA 1.377 53.165 52.037 -0.415 0.000 0.661 163 A CB -0.227 18.462 19.000 -0.519 0.000 0.801 163 A HN 0.434 nan 8.150 nan 0.000 0.452 164 G N -2.097 106.615 108.800 -0.147 0.000 2.949 164 G HA2 0.535 4.495 3.960 -0.000 0.000 0.285 164 G HA3 0.535 4.495 3.960 -0.000 0.000 0.285 164 G C -3.254 171.633 174.900 -0.021 0.000 1.395 164 G CA -1.457 43.620 45.100 -0.038 0.000 0.901 164 G HN -0.036 nan 8.290 nan 0.000 0.519 165 P HA 0.254 nan 4.420 nan 0.000 0.265 165 P C 0.077 177.388 177.300 0.017 0.000 1.187 165 P CA 0.178 63.282 63.100 0.008 0.000 0.766 165 P CB 1.267 32.979 31.700 0.020 0.000 0.820 166 I N 0.414 120.993 120.570 0.015 0.000 4.864 166 I HA 0.053 4.222 4.170 -0.000 0.000 0.337 166 I C 0.422 176.560 176.117 0.034 0.000 1.283 166 I CA 0.284 61.600 61.300 0.027 0.000 1.350 166 I CB 0.463 38.477 38.000 0.023 0.000 1.412 166 I HN 0.203 nan 8.210 nan 0.000 0.487 167 S N 0.661 116.377 115.700 0.027 0.000 2.516 167 S HA 0.354 4.824 4.470 -0.000 0.000 0.282 167 S C 1.189 175.816 174.600 0.044 0.000 1.286 167 S CA 0.840 59.060 58.200 0.033 0.000 1.066 167 S CB 0.285 63.497 63.200 0.021 0.000 0.884 167 S HN 0.728 nan 8.310 nan 0.000 0.491 168 G N 3.939 112.777 108.800 0.064 0.000 2.168 168 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.257 168 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.257 168 G C -0.113 174.835 174.900 0.081 0.000 0.997 168 G CA 0.200 45.347 45.100 0.078 0.000 0.708 168 G HN 0.619 nan 8.290 nan 0.000 0.520 169 K N 0.756 121.200 120.400 0.074 0.000 2.123 169 K HA 0.589 4.909 4.320 -0.000 0.000 0.259 169 K C 0.651 177.285 176.600 0.057 0.000 0.960 169 K CA -0.023 56.300 56.287 0.060 0.000 0.872 169 K CB 1.722 34.252 32.500 0.050 0.000 1.079 169 K HN 0.528 nan 8.250 nan 0.000 0.440 170 S N 0.212 115.933 115.700 0.036 0.000 2.565 170 S HA 0.479 4.949 4.470 -0.000 0.000 0.274 170 S C 0.068 174.678 174.600 0.017 0.000 1.309 170 S CA -0.685 57.514 58.200 -0.001 0.000 1.043 170 S CB 0.783 63.967 63.200 -0.026 0.000 0.939 170 S HN 0.237 nan 8.310 nan 0.000 0.504 171 V N 3.379 123.299 119.914 0.011 0.000 2.686 171 V HA 0.498 4.617 4.120 -0.000 0.000 0.306 171 V C -0.836 175.298 176.094 0.066 0.000 1.065 171 V CA -0.839 61.496 62.300 0.058 0.000 0.894 171 V CB 1.713 33.575 31.823 0.065 0.000 1.004 171 V HN 0.943 nan 8.190 nan 0.000 0.424 172 L N 5.910 127.212 121.223 0.131 0.000 2.296 172 L HA 0.687 5.027 4.340 -0.000 0.000 0.286 172 L C -0.724 176.315 176.870 0.283 0.000 1.023 172 L CA 0.239 55.180 54.840 0.168 0.000 0.812 172 L CB 1.110 43.249 42.059 0.134 0.000 1.223 172 L HN 0.577 nan 8.230 nan 0.000 0.421 173 I N 4.132 124.834 120.570 0.219 0.000 2.378 173 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 173 I C -0.180 176.088 176.117 0.252 0.000 0.992 173 I CA -0.420 61.040 61.300 0.268 0.000 1.154 173 I CB 1.957 40.061 38.000 0.174 0.000 1.315 173 I HN 0.716 nan 8.210 nan 0.000 0.448 174 T N 2.229 116.985 114.554 0.337 0.000 2.749 174 T HA 0.756 5.106 4.350 -0.000 0.000 0.287 174 T C 0.036 174.866 174.700 0.216 0.000 0.970 174 T CA -0.642 61.613 62.100 0.259 0.000 0.980 174 T CB 1.315 70.388 68.868 0.340 0.000 0.924 174 T HN 1.116 nan 8.240 nan 0.000 0.456 175 G N 1.163 110.034 108.800 0.119 0.000 3.367 175 G HA2 0.444 4.404 3.960 -0.000 0.000 0.686 175 G HA3 0.444 4.404 3.960 -0.000 0.000 0.686 175 G C -0.139 174.765 174.900 0.006 0.000 1.146 175 G CA -0.525 44.624 45.100 0.080 0.000 0.913 175 G HN 1.567 nan 8.290 nan 0.000 0.554 176 A N 1.812 124.611 122.820 -0.035 0.000 2.956 176 A HA 0.817 5.136 4.320 -0.000 0.000 0.294 176 A C 1.243 178.787 177.584 -0.066 0.000 0.993 176 A CA 1.011 52.995 52.037 -0.088 0.000 1.032 176 A CB -0.073 18.869 19.000 -0.097 0.000 1.129 176 A HN 2.159 nan 8.150 nan 0.000 0.505 177 G N 0.426 109.204 108.800 -0.037 0.000 2.570 177 G HA2 0.409 4.369 3.960 -0.000 0.000 0.276 177 G HA3 0.409 4.369 3.960 -0.000 0.000 0.276 177 G C -0.788 174.077 174.900 -0.058 0.000 1.346 177 G CA -0.699 44.391 45.100 -0.017 0.000 1.034 177 G HN 0.150 nan 8.290 nan 0.000 0.512 178 P HA -0.097 nan 4.420 nan 0.000 0.216 178 P C 2.034 179.271 177.300 -0.105 0.000 1.150 178 P CA 0.739 63.804 63.100 -0.059 0.000 0.837 178 P CB 0.133 31.816 31.700 -0.028 0.000 0.786 179 L N -0.455 120.722 121.223 -0.077 0.000 2.027 179 L HA -0.053 4.287 4.340 -0.000 0.000 0.206 179 L C 2.768 179.357 176.870 -0.469 0.000 1.074 179 L CA 2.476 57.264 54.840 -0.086 0.000 0.745 179 L CB -2.225 39.915 42.059 0.135 0.000 0.898 179 L HN 0.076 nan 8.230 nan 0.000 0.433 180 G N -0.493 107.980 108.800 -0.545 0.000 2.422 180 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.218 180 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.218 180 G C 1.788 176.310 174.900 -0.631 0.000 1.146 180 G CA 0.456 44.986 45.100 -0.950 0.000 0.769 180 G HN 0.292 nan 8.290 nan 0.000 0.547 181 L N -0.206 120.803 121.223 -0.357 0.000 2.056 181 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 181 L C 2.900 179.616 176.870 -0.257 0.000 1.078 181 L CA 0.571 55.259 54.840 -0.252 0.000 0.749 181 L CB -0.385 41.571 42.059 -0.172 0.000 0.901 181 L HN 0.178 nan 8.230 nan 0.000 0.433 182 L N -0.515 120.550 121.223 -0.263 0.000 2.083 182 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 182 L C 2.685 179.404 176.870 -0.251 0.000 1.083 182 L CA 1.329 56.037 54.840 -0.220 0.000 0.752 182 L CB -1.173 40.784 42.059 -0.169 0.000 0.899 182 L HN 0.332 nan 8.230 nan 0.000 0.433 183 G N 0.520 109.056 108.800 -0.441 0.000 2.446 183 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 183 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 183 G C 1.561 176.332 174.900 -0.216 0.000 1.168 183 G CA 0.976 45.843 45.100 -0.387 0.000 0.771 183 G HN 0.307 nan 8.290 nan 0.000 0.551 184 I N 1.487 121.906 120.570 -0.252 0.000 2.163 184 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 184 I C 3.319 179.373 176.117 -0.105 0.000 1.085 184 I CA 1.144 62.359 61.300 -0.141 0.000 1.347 184 I CB -0.304 37.612 38.000 -0.140 0.000 1.044 184 I HN 0.245 nan 8.210 nan 0.000 0.408 185 A N 0.353 123.097 122.820 -0.127 0.000 1.908 185 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 185 A C 2.451 179.984 177.584 -0.085 0.000 1.181 185 A CA 1.985 53.958 52.037 -0.107 0.000 0.627 185 A CB -1.016 17.906 19.000 -0.132 0.000 0.818 185 A HN 0.252 nan 8.150 nan 0.000 0.445 186 V N -0.280 119.583 119.914 -0.085 0.000 2.307 186 V HA -0.219 3.900 4.120 -0.000 0.000 0.245 186 V C 3.063 179.139 176.094 -0.031 0.000 1.045 186 V CA 1.920 64.184 62.300 -0.058 0.000 1.024 186 V CB -1.241 30.550 31.823 -0.053 0.000 0.651 186 V HN 0.626 nan 8.190 nan 0.000 0.449 187 A N -0.228 122.580 122.820 -0.021 0.000 1.877 187 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 187 A C 2.285 179.875 177.584 0.010 0.000 1.186 187 A CA 1.668 53.709 52.037 0.006 0.000 0.620 187 A CB -0.416 18.597 19.000 0.021 0.000 0.822 187 A HN 0.409 nan 8.150 nan 0.000 0.443 188 K N -0.053 120.346 120.400 -0.002 0.000 2.057 188 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 188 K C 2.162 178.763 176.600 0.002 0.000 1.049 188 K CA 1.349 57.642 56.287 0.010 0.000 0.931 188 K CB -0.919 31.580 32.500 -0.001 0.000 0.714 188 K HN 0.450 nan 8.250 nan 0.000 0.440 189 A N 0.934 123.744 122.820 -0.017 0.000 2.125 189 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 189 A C 1.840 179.419 177.584 -0.008 0.000 1.156 189 A CA 1.481 53.507 52.037 -0.018 0.000 0.671 189 A CB -0.217 18.763 19.000 -0.033 0.000 0.794 189 A HN 0.211 nan 8.150 nan 0.000 0.459 190 S N -1.726 113.973 115.700 -0.002 0.000 2.577 190 S HA 0.406 4.875 4.470 -0.000 0.000 0.219 190 S C 1.264 175.874 174.600 0.016 0.000 0.962 190 S CA 0.588 58.790 58.200 0.003 0.000 0.921 190 S CB 0.311 63.510 63.200 -0.001 0.000 0.789 190 S HN 1.520 nan 8.310 nan 0.000 0.497 191 G N 1.489 110.305 108.800 0.026 0.000 2.175 191 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.244 191 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.244 191 G C 0.229 175.175 174.900 0.076 0.000 0.982 191 G CA -0.254 44.870 45.100 0.041 0.000 0.641 191 G HN 0.854 nan 8.290 nan 0.000 0.527 192 A N -0.297 122.569 122.820 0.076 0.000 2.540 192 A HA 0.581 4.901 4.320 -0.000 0.000 0.239 192 A C -0.297 177.394 177.584 0.177 0.000 1.061 192 A CA 1.200 53.294 52.037 0.095 0.000 0.758 192 A CB 0.303 19.342 19.000 0.065 0.000 0.991 192 A HN 1.796 nan 8.150 nan 0.000 0.502 193 Y N 3.134 123.455 120.300 0.036 0.000 2.565 193 Y HA 0.509 5.059 4.550 -0.000 0.000 0.330 193 Y C -2.783 173.154 175.900 0.061 0.000 1.150 193 Y CA -1.724 56.407 58.100 0.051 0.000 1.055 193 Y CB 2.056 40.541 38.460 0.040 0.000 1.337 193 Y HN 0.570 nan 8.280 nan 0.000 0.457 194 P HA 0.236 nan 4.420 nan 0.000 0.278 194 P C -1.157 176.006 177.300 -0.230 0.000 1.238 194 P CA -0.120 62.479 63.100 -0.836 0.000 0.794 194 P CB 1.924 33.261 31.700 -0.606 0.000 0.955 195 V N 4.942 124.791 119.914 -0.108 0.000 2.348 195 V HA 0.259 4.379 4.120 -0.000 0.000 0.270 195 V C 0.643 176.757 176.094 0.033 0.000 1.037 195 V CA -0.371 61.923 62.300 -0.009 0.000 0.872 195 V CB 0.359 32.189 31.823 0.011 0.000 1.002 195 V HN 0.377 nan 8.190 nan 0.000 0.464 196 I N 5.444 126.038 120.570 0.039 0.000 2.359 196 I HA 0.505 4.674 4.170 -0.000 0.000 0.294 196 I C -0.489 175.662 176.117 0.056 0.000 0.987 196 I CA -0.686 60.652 61.300 0.063 0.000 1.225 196 I CB 1.888 39.886 38.000 -0.004 0.000 1.366 196 I HN 0.243 nan 8.210 nan 0.000 0.466 197 V N 4.725 124.669 119.914 0.049 0.000 2.444 197 V HA 0.300 4.419 4.120 -0.000 0.000 0.294 197 V C -0.106 176.003 176.094 0.024 0.000 1.022 197 V CA -0.489 61.830 62.300 0.032 0.000 0.850 197 V CB 1.741 33.561 31.823 -0.005 0.000 0.992 197 V HN 0.779 nan 8.190 nan 0.000 0.426 198 S N 3.901 119.622 115.700 0.035 0.000 2.442 198 S HA 0.707 5.177 4.470 -0.000 0.000 0.297 198 S C -0.728 173.864 174.600 -0.012 0.000 1.131 198 S CA -0.342 57.866 58.200 0.013 0.000 1.092 198 S CB 0.860 64.079 63.200 0.031 0.000 0.998 198 S HN 0.888 nan 8.310 nan 0.000 0.478 199 E N 5.543 125.705 120.200 -0.063 0.000 2.415 199 E HA 0.371 4.720 4.350 -0.000 0.000 0.302 199 E C -2.487 174.000 176.600 -0.188 0.000 0.907 199 E CA -1.372 54.965 56.400 -0.105 0.000 0.798 199 E CB 1.603 31.259 29.700 -0.073 0.000 1.315 199 E HN 0.345 nan 8.360 nan 0.000 0.396 200 P HA -0.054 nan 4.420 nan 0.000 0.222 200 P C 0.438 177.588 177.300 -0.250 0.000 1.153 200 P CA 0.281 63.063 63.100 -0.530 0.000 0.798 200 P CB 0.297 31.138 31.700 -1.431 0.000 0.796 201 S N 0.635 116.248 115.700 -0.145 0.000 2.516 201 S HA 0.024 4.494 4.470 -0.000 0.000 0.282 201 S C 0.965 175.570 174.600 0.009 0.000 1.286 201 S CA -0.390 57.798 58.200 -0.020 0.000 1.066 201 S CB -0.083 63.142 63.200 0.042 0.000 0.884 201 S HN -0.098 nan 8.310 nan 0.000 0.491 202 D N 4.045 124.473 120.400 0.047 0.000 2.117 202 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 202 D C 1.336 177.676 176.300 0.067 0.000 0.987 202 D CA 1.159 55.187 54.000 0.047 0.000 0.829 202 D CB -0.379 40.458 40.800 0.061 0.000 0.961 202 D HN 0.718 nan 8.370 nan 0.000 0.460 203 F N 1.920 121.862 119.950 -0.014 0.000 2.102 203 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 203 F C 2.335 178.122 175.800 -0.023 0.000 1.105 203 F CA 1.483 59.475 58.000 -0.013 0.000 1.239 203 F CB -0.010 38.989 39.000 -0.002 0.000 0.991 203 F HN -0.222 nan 8.300 nan 0.000 0.474 204 R N -0.313 120.152 120.500 -0.058 0.000 2.090 204 R HA -0.093 4.247 4.340 -0.000 0.000 0.228 204 R C 2.479 178.675 176.300 -0.172 0.000 1.110 204 R CA 1.232 57.239 56.100 -0.154 0.000 0.973 204 R CB -0.385 29.912 30.300 -0.005 0.000 0.869 204 R HN 0.263 nan 8.270 nan 0.000 0.440 205 R N 0.759 121.190 120.500 -0.115 0.000 2.096 205 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 205 R C 2.001 178.226 176.300 -0.125 0.000 1.127 205 R CA 1.702 57.741 56.100 -0.101 0.000 0.968 205 R CB 0.015 30.274 30.300 -0.068 0.000 0.861 205 R HN 0.023 nan 8.270 nan 0.000 0.440 206 E N 0.676 120.783 120.200 -0.156 0.000 2.106 206 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 206 E C 1.902 178.365 176.600 -0.228 0.000 0.984 206 E CA 1.128 57.427 56.400 -0.169 0.000 0.806 206 E CB -0.242 29.364 29.700 -0.155 0.000 0.750 206 E HN 0.376 nan 8.360 nan 0.000 0.458 207 L N -0.040 120.975 121.223 -0.347 0.000 2.042 207 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 207 L C 2.508 179.259 176.870 -0.199 0.000 1.076 207 L CA 1.214 55.865 54.840 -0.315 0.000 0.749 207 L CB -0.743 41.080 42.059 -0.394 0.000 0.893 207 L HN 0.237 nan 8.230 nan 0.000 0.432 208 A N 0.214 122.930 122.820 -0.173 0.000 1.908 208 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 208 A C 2.307 179.826 177.584 -0.109 0.000 1.181 208 A CA 2.180 54.139 52.037 -0.131 0.000 0.627 208 A CB -0.431 18.503 19.000 -0.109 0.000 0.818 208 A HN 0.242 nan 8.150 nan 0.000 0.445 209 K N 0.193 120.529 120.400 -0.106 0.000 2.026 209 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 209 K C 1.900 178.445 176.600 -0.092 0.000 1.048 209 K CA 2.008 58.240 56.287 -0.091 0.000 0.929 209 K CB -0.251 32.197 32.500 -0.086 0.000 0.713 209 K HN 0.496 nan 8.250 nan 0.000 0.439 210 K N -0.443 119.893 120.400 -0.106 0.000 2.147 210 K HA -0.074 4.245 4.320 -0.000 0.000 0.205 210 K C 1.913 178.460 176.600 -0.089 0.000 1.049 210 K CA 1.290 57.519 56.287 -0.096 0.000 0.936 210 K CB -0.056 32.379 32.500 -0.109 0.000 0.722 210 K HN -0.048 nan 8.250 nan 0.000 0.446 211 V N -0.366 119.487 119.914 -0.101 0.000 2.379 211 V HA -0.078 4.041 4.120 -0.000 0.000 0.245 211 V C 1.466 177.514 176.094 -0.078 0.000 1.044 211 V CA 1.847 64.090 62.300 -0.096 0.000 1.036 211 V CB 0.129 31.883 31.823 -0.114 0.000 0.664 211 V HN 0.656 nan 8.190 nan 0.000 0.453 212 G N -1.393 107.364 108.800 -0.072 0.000 3.771 212 G HA2 0.194 4.154 3.960 -0.000 0.000 0.221 212 G HA3 0.194 4.154 3.960 -0.000 0.000 0.221 212 G C 0.097 174.973 174.900 -0.041 0.000 0.897 212 G CA -0.110 44.959 45.100 -0.051 0.000 1.034 212 G HN 0.689 nan 8.290 nan 0.000 0.720 213 A N 0.341 123.129 122.820 -0.053 0.000 2.531 213 A HA 0.472 4.792 4.320 -0.000 0.000 0.236 213 A C 1.165 178.719 177.584 -0.051 0.000 1.062 213 A CA 0.905 52.919 52.037 -0.039 0.000 0.760 213 A CB 0.349 19.326 19.000 -0.038 0.000 0.995 213 A HN 0.191 nan 8.150 nan 0.000 0.501 214 D N -0.124 120.251 120.400 -0.040 0.000 2.213 214 D HA 0.052 4.692 4.640 -0.000 0.000 0.205 214 D C -0.493 175.583 176.300 -0.373 0.000 0.961 214 D CA 1.693 55.605 54.000 -0.148 0.000 0.853 214 D CB 0.103 40.839 40.800 -0.106 0.000 0.967 214 D HN 0.642 nan 8.370 nan 0.000 0.496 215 Y N -0.420 119.842 120.300 -0.064 0.000 2.492 215 Y HA 0.339 4.889 4.550 -0.000 0.000 0.346 215 Y C -0.152 175.720 175.900 -0.047 0.000 0.997 215 Y CA -1.253 56.816 58.100 -0.052 0.000 1.025 215 Y CB 2.215 40.638 38.460 -0.062 0.000 1.263 215 Y HN -0.326 nan 8.280 nan 0.000 0.454 216 V N 0.981 120.955 119.914 0.101 0.000 2.769 216 V HA 0.783 4.903 4.120 -0.000 0.000 0.312 216 V C -0.879 175.243 176.094 0.047 0.000 1.061 216 V CA -0.983 61.344 62.300 0.045 0.000 0.931 216 V CB 2.223 34.043 31.823 -0.005 0.000 1.010 216 V HN 0.709 nan 8.190 nan 0.000 0.433 217 I N 2.716 123.299 120.570 0.022 0.000 2.569 217 I HA 0.431 4.601 4.170 -0.000 0.000 0.290 217 I C -0.965 175.148 176.117 -0.007 0.000 1.088 217 I CA -0.512 60.797 61.300 0.016 0.000 1.047 217 I CB 2.281 40.289 38.000 0.014 0.000 1.237 217 I HN 0.769 nan 8.210 nan 0.000 0.421 218 N N 8.391 127.089 118.700 -0.003 0.000 2.500 218 N HA 0.284 5.023 4.740 -0.000 0.000 0.236 218 N C -1.875 173.644 175.510 0.014 0.000 1.022 218 N CA -2.357 50.678 53.050 -0.025 0.000 0.935 218 N CB 1.324 39.811 38.487 0.001 0.000 1.147 218 N HN 0.287 nan 8.380 nan 0.000 0.512 219 P HA -0.002 nan 4.420 nan 0.000 0.237 219 P C 0.659 178.154 177.300 0.326 0.000 1.178 219 P CA 0.467 63.632 63.100 0.108 0.000 0.766 219 P CB 0.056 31.812 31.700 0.093 0.000 0.876 220 F N 0.579 120.545 119.950 0.027 0.000 2.743 220 F HA 0.153 4.680 4.527 -0.000 0.000 0.297 220 F C 1.864 177.676 175.800 0.021 0.000 1.131 220 F CA 0.106 58.122 58.000 0.026 0.000 1.426 220 F CB -0.437 38.581 39.000 0.031 0.000 1.116 220 F HN 0.053 nan 8.300 nan 0.000 0.583 221 E N -0.848 119.469 120.200 0.194 0.000 2.508 221 E HA 0.106 4.456 4.350 -0.000 0.000 0.217 221 E C -0.096 176.549 176.600 0.074 0.000 0.896 221 E CA 0.106 56.572 56.400 0.110 0.000 1.118 221 E CB 0.825 30.578 29.700 0.088 0.000 1.133 221 E HN 0.315 nan 8.360 nan 0.000 0.526 222 E N 1.002 121.246 120.200 0.073 0.000 2.288 222 E HA 0.168 4.517 4.350 -0.000 0.000 0.268 222 E C -1.206 175.420 176.600 0.042 0.000 0.885 222 E CA -0.701 55.726 56.400 0.046 0.000 0.767 222 E CB 1.746 31.466 29.700 0.034 0.000 1.220 222 E HN -0.131 nan 8.360 nan 0.000 0.427 223 D N 2.593 123.007 120.400 0.023 0.000 2.359 223 D HA 0.028 4.668 4.640 -0.000 0.000 0.250 223 D C 0.938 177.237 176.300 -0.002 0.000 1.264 223 D CA 0.035 54.043 54.000 0.012 0.000 0.911 223 D CB 1.150 41.951 40.800 0.002 0.000 1.056 223 D HN 0.219 nan 8.370 nan 0.000 0.499 224 V N 4.245 124.159 119.914 0.001 0.000 2.250 224 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 224 V C 2.504 178.569 176.094 -0.048 0.000 1.060 224 V CA 1.478 63.766 62.300 -0.020 0.000 1.030 224 V CB -0.416 31.395 31.823 -0.020 0.000 0.643 224 V HN 0.515 nan 8.190 nan 0.000 0.445 225 V N -0.524 119.358 119.914 -0.054 0.000 2.358 225 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 225 V C 2.414 178.471 176.094 -0.062 0.000 1.047 225 V CA 2.045 64.302 62.300 -0.072 0.000 1.035 225 V CB -0.750 31.030 31.823 -0.072 0.000 0.658 225 V HN 0.537 nan 8.190 nan 0.000 0.452 226 K N -0.231 120.142 120.400 -0.046 0.000 2.057 226 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 226 K C 2.203 178.772 176.600 -0.052 0.000 1.049 226 K CA 1.448 57.709 56.287 -0.042 0.000 0.931 226 K CB -0.222 32.262 32.500 -0.027 0.000 0.714 226 K HN 0.479 nan 8.250 nan 0.000 0.440 227 E N 0.864 121.033 120.200 -0.052 0.000 2.077 227 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 227 E C 1.346 177.877 176.600 -0.115 0.000 0.989 227 E CA 0.608 56.966 56.400 -0.069 0.000 0.800 227 E CB -0.372 29.296 29.700 -0.052 0.000 0.746 227 E HN 0.019 nan 8.360 nan 0.000 0.452 231 I N 1.741 122.179 120.570 -0.219 0.000 2.286 231 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 231 I C 1.802 177.796 176.117 -0.205 0.000 1.115 231 I CA 2.054 63.154 61.300 -0.334 0.000 1.392 231 I CB -0.095 37.531 38.000 -0.625 0.000 1.065 231 I HN 0.134 nan 8.210 nan 0.000 0.418 232 T N -3.829 110.635 114.554 -0.150 0.000 3.186 232 T HA 0.139 4.489 4.350 -0.000 0.000 0.257 232 T C 0.284 174.949 174.700 -0.058 0.000 1.029 232 T CA -0.382 61.661 62.100 -0.094 0.000 0.916 232 T CB -0.145 68.672 68.868 -0.086 0.000 1.041 232 T HN 0.199 nan 8.240 nan 0.000 0.562 233 D N 1.338 121.704 120.400 -0.057 0.000 2.751 233 D HA -0.178 4.461 4.640 -0.000 0.000 0.233 233 D C 1.342 177.622 176.300 -0.033 0.000 1.149 233 D CA 1.689 55.667 54.000 -0.036 0.000 0.682 233 D CB -1.663 39.126 40.800 -0.019 0.000 1.068 233 D HN 0.943 nan 8.370 nan 0.000 0.429 234 G N -0.580 108.195 108.800 -0.042 0.000 2.199 234 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.254 234 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.254 234 G C 0.887 175.766 174.900 -0.034 0.000 0.982 234 G CA 0.551 45.628 45.100 -0.037 0.000 0.632 234 G HN 0.532 nan 8.290 nan 0.000 0.529 235 N N 0.654 119.333 118.700 -0.033 0.000 2.424 235 N HA 0.424 5.163 4.740 -0.000 0.000 0.178 235 N C 1.233 176.725 175.510 -0.030 0.000 1.060 235 N CA 0.787 53.821 53.050 -0.026 0.000 0.901 235 N CB 0.290 38.766 38.487 -0.018 0.000 0.979 235 N HN 1.425 nan 8.380 nan 0.000 0.451 236 G N 0.631 109.405 108.800 -0.043 0.000 2.781 236 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.683 236 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.683 236 G C -0.295 174.583 174.900 -0.036 0.000 1.390 236 G CA -0.424 44.648 45.100 -0.047 0.000 0.850 236 G HN 0.295 nan 8.290 nan 0.000 0.557 237 V N -1.622 118.273 119.914 -0.031 0.000 2.686 237 V HA 0.580 4.699 4.120 -0.000 0.000 0.295 237 V C 1.204 177.310 176.094 0.020 0.000 1.057 237 V CA 0.529 62.824 62.300 -0.008 0.000 1.012 237 V CB 1.680 33.508 31.823 0.009 0.000 1.006 237 V HN 0.681 nan 8.190 nan 0.000 0.477 238 D N 1.895 122.312 120.400 0.028 0.000 2.144 238 D HA -0.010 4.629 4.640 -0.000 0.000 0.199 238 D C 0.512 176.849 176.300 0.062 0.000 0.984 238 D CA 1.454 55.478 54.000 0.040 0.000 0.834 238 D CB 0.259 41.082 40.800 0.039 0.000 0.955 238 D HN 0.470 nan 8.370 nan 0.000 0.465 239 V N 0.867 120.830 119.914 0.081 0.000 2.686 239 V HA 0.277 4.397 4.120 -0.000 0.000 0.306 239 V C -1.098 175.107 176.094 0.185 0.000 1.065 239 V CA -1.010 61.355 62.300 0.108 0.000 0.894 239 V CB 2.536 34.408 31.823 0.081 0.000 1.004 239 V HN -0.084 nan 8.190 nan 0.000 0.424 240 F N 6.557 126.515 119.950 0.013 0.000 2.449 240 F HA 0.774 5.301 4.527 -0.000 0.000 0.342 240 F C -1.184 174.622 175.800 0.009 0.000 1.127 240 F CA -1.366 56.642 58.000 0.013 0.000 0.975 240 F CB 1.275 40.273 39.000 -0.003 0.000 1.146 240 F HN 0.326 nan 8.300 nan 0.000 0.444 241 L N 5.912 126.955 121.223 -0.301 0.000 2.319 241 L HA 0.429 4.768 4.340 -0.000 0.000 0.281 241 L C -0.396 176.152 176.870 -0.536 0.000 1.005 241 L CA -0.777 53.791 54.840 -0.453 0.000 0.828 241 L CB 1.605 43.644 42.059 -0.032 0.000 1.227 241 L HN 0.483 nan 8.230 nan 0.000 0.415 242 E N 2.978 122.696 120.200 -0.802 0.000 2.055 242 E HA 0.238 4.588 4.350 -0.000 0.000 0.274 242 E C -0.709 175.672 176.600 -0.366 0.000 0.949 242 E CA -0.195 55.935 56.400 -0.449 0.000 0.775 242 E CB 0.798 30.253 29.700 -0.409 0.000 1.097 242 E HN 0.411 nan 8.360 nan 0.000 0.404 243 F N 1.451 121.355 119.950 -0.077 0.000 2.683 243 F HA 0.061 4.588 4.527 -0.000 0.000 0.306 243 F C 1.768 177.534 175.800 -0.055 0.000 1.102 243 F CA 0.099 58.055 58.000 -0.074 0.000 1.244 243 F CB 0.634 39.601 39.000 -0.055 0.000 1.029 243 F HN 0.375 nan 8.300 nan 0.000 0.545 244 S N -1.644 114.119 115.700 0.105 0.000 2.539 244 S HA 0.323 4.793 4.470 -0.000 0.000 0.226 244 S C 1.839 176.432 174.600 -0.011 0.000 1.054 244 S CA 0.520 58.763 58.200 0.072 0.000 0.910 244 S CB 0.197 63.462 63.200 0.108 0.000 0.818 244 S HN 0.387 nan 8.310 nan 0.000 0.490 245 G N 1.604 110.312 108.800 -0.153 0.000 2.203 245 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.263 245 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.263 245 G C 0.173 175.058 174.900 -0.026 0.000 1.012 245 G CA 0.166 45.029 45.100 -0.395 0.000 0.749 245 G HN 1.367 nan 8.290 nan 0.000 0.512 246 A N -0.131 122.798 122.820 0.182 0.000 2.260 246 A HA 0.790 5.110 4.320 -0.000 0.000 0.308 246 A C -0.426 177.398 177.584 0.400 0.000 1.254 246 A CA -0.993 51.210 52.037 0.277 0.000 0.874 246 A CB 1.148 20.278 19.000 0.216 0.000 1.153 246 A HN 0.045 nan 8.150 nan 0.000 0.527 247 P HA -0.191 nan 4.420 nan 0.000 0.216 247 P C 1.441 178.802 177.300 0.102 0.000 1.150 247 P CA 1.333 64.508 63.100 0.126 0.000 0.843 247 P CB 0.336 32.072 31.700 0.059 0.000 0.787 248 K N -0.038 120.441 120.400 0.132 0.000 2.103 248 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 248 K C 1.913 178.579 176.600 0.110 0.000 1.052 248 K CA 1.363 57.711 56.287 0.101 0.000 0.945 248 K CB -1.114 31.453 32.500 0.112 0.000 0.722 248 K HN -0.070 nan 8.250 nan 0.000 0.443 249 A N 0.736 123.658 122.820 0.169 0.000 1.902 249 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 249 A C 2.060 179.774 177.584 0.217 0.000 1.181 249 A CA 1.594 53.740 52.037 0.182 0.000 0.623 249 A CB -0.758 18.383 19.000 0.235 0.000 0.818 249 A HN 0.368 nan 8.150 nan 0.000 0.443 250 L N 0.270 121.669 121.223 0.294 0.000 2.012 250 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 250 L C 2.295 179.211 176.870 0.076 0.000 1.073 250 L CA 2.825 57.847 54.840 0.303 0.000 0.748 250 L CB -0.700 41.452 42.059 0.156 0.000 0.891 250 L HN 0.621 nan 8.230 nan 0.000 0.431 251 E N -1.104 119.100 120.200 0.006 0.000 2.077 251 E HA -0.274 4.075 4.350 -0.000 0.000 0.193 251 E C 2.109 178.642 176.600 -0.113 0.000 0.989 251 E CA 1.434 57.803 56.400 -0.051 0.000 0.800 251 E CB -0.134 29.548 29.700 -0.029 0.000 0.746 251 E HN 0.708 nan 8.360 nan 0.000 0.452 252 Q N -0.396 119.335 119.800 -0.115 0.000 2.084 252 Q HA -0.116 4.223 4.340 -0.000 0.000 0.202 252 Q C 2.231 177.997 176.000 -0.390 0.000 0.978 252 Q CA 1.376 57.072 55.803 -0.177 0.000 0.844 252 Q CB -0.256 28.416 28.738 -0.109 0.000 0.898 252 Q HN 0.408 nan 8.270 nan 0.000 0.426 253 G N 0.658 109.009 108.800 -0.750 0.000 2.408 253 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 253 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 253 G C 1.356 175.628 174.900 -1.046 0.000 1.150 253 G CA 0.458 44.495 45.100 -1.772 0.000 0.776 253 G HN 0.177 nan 8.290 nan 0.000 0.542 254 L N -0.238 120.687 121.223 -0.497 0.000 2.217 254 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 254 L C 3.039 179.810 176.870 -0.164 0.000 1.107 254 L CA 0.795 55.524 54.840 -0.186 0.000 0.783 254 L CB -0.346 41.654 42.059 -0.099 0.000 0.919 254 L HN 0.266 nan 8.230 nan 0.000 0.442 255 Q N -0.073 119.617 119.800 -0.183 0.000 2.123 255 Q HA -0.096 4.244 4.340 -0.000 0.000 0.199 255 Q C 2.379 178.299 176.000 -0.133 0.000 0.966 255 Q CA 1.430 57.156 55.803 -0.127 0.000 0.845 255 Q CB -0.146 28.528 28.738 -0.108 0.000 0.907 255 Q HN 0.544 nan 8.270 nan 0.000 0.439 256 A N 0.443 123.145 122.820 -0.196 0.000 2.072 256 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 256 A C 1.071 178.580 177.584 -0.124 0.000 1.156 256 A CA -0.047 51.891 52.037 -0.165 0.000 0.701 256 A CB 0.059 18.934 19.000 -0.209 0.000 0.816 256 A HN 0.201 nan 8.150 nan 0.000 0.458 257 V N 0.774 120.613 119.914 -0.124 0.000 2.715 257 V HA 0.261 4.381 4.120 -0.000 0.000 0.299 257 V C 0.907 176.986 176.094 -0.025 0.000 1.054 257 V CA 0.139 62.416 62.300 -0.038 0.000 1.077 257 V CB 1.098 32.937 31.823 0.027 0.000 0.972 257 V HN 0.436 nan 8.190 nan 0.000 0.484 258 T N 7.774 122.324 114.554 -0.007 0.000 2.900 258 T HA 0.249 4.598 4.350 -0.000 0.000 0.307 258 T C -2.455 172.245 174.700 0.000 0.000 1.065 258 T CA -0.825 61.271 62.100 -0.006 0.000 1.105 258 T CB 0.917 69.786 68.868 0.000 0.000 0.979 258 T HN 0.661 nan 8.240 nan 0.000 0.544 259 P HA 0.234 nan 4.420 nan 0.000 0.266 259 P C 0.014 177.320 177.300 0.010 0.000 1.195 259 P CA 0.629 63.734 63.100 0.008 0.000 0.768 259 P CB 0.283 31.988 31.700 0.008 0.000 0.838 260 A N 1.769 124.595 122.820 0.011 0.000 2.816 260 A HA -0.143 4.177 4.320 -0.000 0.000 0.270 260 A C 1.074 178.664 177.584 0.009 0.000 1.413 260 A CA 1.191 53.233 52.037 0.008 0.000 0.866 260 A CB -2.275 16.732 19.000 0.012 0.000 1.032 260 A HN 0.710 nan 8.150 nan 0.000 0.642 261 G N -1.277 107.530 108.800 0.013 0.000 2.508 261 G HA2 0.516 4.476 3.960 -0.000 0.000 0.278 261 G HA3 0.516 4.476 3.960 -0.000 0.000 0.278 261 G C 0.109 175.023 174.900 0.023 0.000 1.389 261 G CA 0.082 45.197 45.100 0.026 0.000 1.050 261 G HN 0.780 nan 8.290 nan 0.000 0.522 262 R N -1.172 119.356 120.500 0.047 0.000 2.628 262 R HA 0.542 4.882 4.340 -0.000 0.000 0.288 262 R C -1.879 174.458 176.300 0.062 0.000 0.980 262 R CA -0.390 55.736 56.100 0.042 0.000 0.891 262 R CB 1.994 32.350 30.300 0.093 0.000 1.188 262 R HN 0.291 nan 8.270 nan 0.000 0.450 263 V N 2.268 122.190 119.914 0.012 0.000 2.656 263 V HA 0.460 4.579 4.120 -0.000 0.000 0.307 263 V C -0.459 175.601 176.094 -0.056 0.000 1.051 263 V CA -0.671 61.612 62.300 -0.027 0.000 0.893 263 V CB 2.240 34.070 31.823 0.011 0.000 0.999 263 V HN 0.788 nan 8.190 nan 0.000 0.426 264 S N 5.193 120.790 115.700 -0.171 0.000 2.519 264 S HA 0.700 5.170 4.470 -0.000 0.000 0.309 264 S C -0.679 173.715 174.600 -0.343 0.000 1.100 264 S CA -0.520 57.587 58.200 -0.156 0.000 1.059 264 S CB 1.140 64.244 63.200 -0.160 0.000 1.008 264 S HN 0.527 nan 8.310 nan 0.000 0.478 265 L N 4.169 125.254 121.223 -0.230 0.000 2.294 265 L HA 0.459 4.799 4.340 -0.000 0.000 0.283 265 L C 0.294 177.025 176.870 -0.232 0.000 1.015 265 L CA -0.399 54.298 54.840 -0.238 0.000 0.831 265 L CB 1.239 43.254 42.059 -0.073 0.000 1.217 265 L HN 0.577 nan 8.230 nan 0.000 0.420 266 L N 2.451 123.460 121.223 -0.357 0.000 2.433 266 L HA 0.476 4.816 4.340 -0.000 0.000 0.200 266 L C 1.381 178.109 176.870 -0.238 0.000 1.059 266 L CA 0.647 55.308 54.840 -0.298 0.000 0.835 266 L CB 0.215 42.017 42.059 -0.427 0.000 1.076 266 L HN 0.543 nan 8.230 nan 0.000 0.481 267 G N 0.773 109.403 108.800 -0.283 0.000 2.554 267 G HA2 0.372 4.331 3.960 -0.000 0.000 0.238 267 G HA3 0.372 4.331 3.960 -0.000 0.000 0.238 267 G C -0.882 173.725 174.900 -0.488 0.000 1.259 267 G CA -0.293 44.629 45.100 -0.297 0.000 0.843 267 G HN 0.176 nan 8.290 nan 0.000 0.582 268 L N 1.049 122.021 121.223 -0.419 0.000 2.322 268 L HA 0.364 4.704 4.340 -0.000 0.000 0.281 268 L C -0.627 175.989 176.870 -0.423 0.000 1.014 268 L CA -0.918 53.685 54.840 -0.395 0.000 0.815 268 L CB 1.473 43.422 42.059 -0.185 0.000 1.247 268 L HN 0.470 nan 8.230 nan 0.000 0.421 269 Y N 2.467 122.772 120.300 0.008 0.000 2.316 269 Y HA 0.256 4.806 4.550 -0.000 0.000 0.324 269 Y C -1.103 174.805 175.900 0.012 0.000 1.267 269 Y CA -1.684 56.430 58.100 0.022 0.000 1.311 269 Y CB -0.071 38.407 38.460 0.031 0.000 1.267 269 Y HN 0.474 nan 8.280 nan 0.000 0.516 270 P HA 0.032 nan 4.420 nan 0.000 0.220 270 P C 0.279 177.633 177.300 0.090 0.000 1.148 270 P CA 1.415 64.573 63.100 0.096 0.000 0.803 270 P CB 0.364 32.120 31.700 0.093 0.000 0.782 271 G N -1.938 106.934 108.800 0.120 0.000 2.677 271 G HA2 0.271 4.231 3.960 -0.000 0.000 0.283 271 G HA3 0.271 4.231 3.960 -0.000 0.000 0.283 271 G C -1.369 173.583 174.900 0.086 0.000 1.221 271 G CA -0.762 44.389 45.100 0.084 0.000 0.851 271 G HN -0.153 nan 8.290 nan 0.000 0.504 272 K N -0.178 120.250 120.400 0.046 0.000 2.414 272 K HA 0.394 4.714 4.320 -0.000 0.000 0.272 272 K C 0.167 176.758 176.600 -0.014 0.000 0.993 272 K CA 0.018 56.316 56.287 0.019 0.000 0.964 272 K CB 1.236 33.741 32.500 0.009 0.000 0.925 272 K HN 0.568 nan 8.250 nan 0.000 0.487 273 V N -1.127 118.749 119.914 -0.064 0.000 2.715 273 V HA 0.437 4.557 4.120 -0.000 0.000 0.310 273 V C -0.282 175.786 176.094 -0.043 0.000 1.054 273 V CA -0.822 61.409 62.300 -0.115 0.000 0.928 273 V CB 1.914 33.536 31.823 -0.334 0.000 1.007 273 V HN 0.642 nan 8.190 nan 0.000 0.437 274 T N 6.172 120.709 114.554 -0.028 0.000 2.756 274 T HA 0.698 5.048 4.350 -0.000 0.000 0.290 274 T C -0.486 174.232 174.700 0.029 0.000 0.985 274 T CA -0.137 61.969 62.100 0.009 0.000 0.955 274 T CB 0.496 69.366 68.868 0.003 0.000 0.930 274 T HN 0.556 nan 8.240 nan 0.000 0.451 275 I N 2.457 123.088 120.570 0.101 0.000 2.647 275 I HA 0.287 4.456 4.170 -0.000 0.000 0.295 275 I C -0.142 176.080 176.117 0.174 0.000 1.078 275 I CA -0.945 60.422 61.300 0.111 0.000 1.048 275 I CB 2.219 40.273 38.000 0.090 0.000 1.239 275 I HN 0.540 nan 8.210 nan 0.000 0.421 276 D N 4.840 125.287 120.400 0.079 0.000 2.498 276 D HA 0.120 4.760 4.640 -0.000 0.000 0.229 276 D C 0.943 177.289 176.300 0.077 0.000 1.188 276 D CA 0.130 54.179 54.000 0.082 0.000 1.028 276 D CB -0.034 40.787 40.800 0.036 0.000 1.087 276 D HN 0.301 nan 8.370 nan 0.000 0.510 277 F N 1.630 121.544 119.950 -0.059 0.000 2.134 277 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 277 F C 2.102 177.827 175.800 -0.126 0.000 1.097 277 F CA 0.621 58.573 58.000 -0.080 0.000 1.264 277 F CB 0.020 38.969 39.000 -0.086 0.000 1.001 277 F HN 0.276 nan 8.300 nan 0.000 0.479 278 N N 0.395 119.111 118.700 0.027 0.000 2.043 278 N HA -0.194 4.545 4.740 -0.000 0.000 0.193 278 N C 1.433 176.828 175.510 -0.192 0.000 1.037 278 N CA 1.569 54.487 53.050 -0.219 0.000 0.851 278 N CB -0.755 37.624 38.487 -0.180 0.000 1.027 278 N HN 0.276 nan 8.380 nan 0.000 0.422 279 N N 0.327 119.055 118.700 0.047 0.000 2.290 279 N HA 0.079 4.819 4.740 -0.000 0.000 0.179 279 N C 1.722 177.293 175.510 0.101 0.000 1.016 279 N CA 0.431 53.601 53.050 0.200 0.000 0.871 279 N CB 0.133 38.719 38.487 0.166 0.000 0.987 279 N HN 0.261 nan 8.380 nan 0.000 0.431 280 L N -0.226 121.000 121.223 0.005 0.000 2.354 280 L HA 0.225 4.565 4.340 -0.000 0.000 0.212 280 L C 1.747 178.570 176.870 -0.079 0.000 1.091 280 L CA 0.482 55.297 54.840 -0.042 0.000 0.828 280 L CB 0.141 42.151 42.059 -0.082 0.000 0.973 280 L HN 0.005 nan 8.230 nan 0.000 0.461 281 I N -1.070 119.425 120.570 -0.124 0.000 3.443 281 I HA -0.014 4.156 4.170 -0.000 0.000 0.277 281 I C 2.070 178.138 176.117 -0.082 0.000 1.169 281 I CA 0.371 61.578 61.300 -0.155 0.000 1.419 281 I CB 0.461 38.258 38.000 -0.339 0.000 1.331 281 I HN 0.004 nan 8.210 nan 0.000 0.458 282 I N 0.344 120.859 120.570 -0.092 0.000 2.206 282 I HA -0.185 3.985 4.170 -0.000 0.000 0.239 282 I C 2.158 178.251 176.117 -0.040 0.000 1.078 282 I CA 1.356 62.589 61.300 -0.111 0.000 1.367 282 I CB -0.224 37.640 38.000 -0.226 0.000 1.078 282 I HN 0.054 nan 8.210 nan 0.000 0.413 283 F N 1.549 121.500 119.950 0.002 0.000 2.333 283 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 283 F C 2.118 177.910 175.800 -0.013 0.000 1.083 283 F CA 1.126 59.124 58.000 -0.004 0.000 1.395 283 F CB -0.719 38.279 39.000 -0.003 0.000 1.056 283 F HN -0.008 nan 8.300 nan 0.000 0.529 284 K N -0.078 120.409 120.400 0.145 0.000 2.404 284 K HA 0.375 4.695 4.320 -0.000 0.000 0.194 284 K C 0.956 177.579 176.600 0.038 0.000 1.023 284 K CA 0.546 56.874 56.287 0.068 0.000 1.094 284 K CB -0.021 32.497 32.500 0.030 0.000 0.841 284 K HN 0.033 nan 8.250 nan 0.000 0.523 285 A N 1.697 124.540 122.820 0.038 0.000 2.640 285 A HA -0.192 4.128 4.320 -0.000 0.000 0.300 285 A C 0.064 177.641 177.584 -0.013 0.000 1.499 285 A CA 0.458 52.503 52.037 0.014 0.000 0.759 285 A CB -2.283 16.733 19.000 0.026 0.000 1.048 285 A HN 0.287 nan 8.150 nan 0.000 0.450 286 L N -0.227 120.975 121.223 -0.034 0.000 2.436 286 L HA 0.361 4.701 4.340 -0.000 0.000 0.265 286 L C 0.935 177.750 176.870 -0.092 0.000 1.168 286 L CA -0.104 54.703 54.840 -0.054 0.000 0.815 286 L CB 0.953 42.974 42.059 -0.062 0.000 1.109 286 L HN 0.428 nan 8.230 nan 0.000 0.462 287 T N 3.521 118.000 114.554 -0.124 0.000 2.744 287 T HA 0.546 4.896 4.350 -0.000 0.000 0.291 287 T C -0.072 174.415 174.700 -0.356 0.000 0.957 287 T CA -0.189 61.758 62.100 -0.255 0.000 1.002 287 T CB 0.491 69.200 68.868 -0.265 0.000 0.919 287 T HN 0.255 nan 8.240 nan 0.000 0.468 288 I N 3.722 124.052 120.570 -0.401 0.000 2.406 288 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 288 I C -1.099 174.774 176.117 -0.405 0.000 0.999 288 I CA -1.052 60.057 61.300 -0.318 0.000 1.124 288 I CB 1.452 39.353 38.000 -0.165 0.000 1.289 288 I HN 0.558 nan 8.210 nan 0.000 0.441 289 Y N 3.787 124.060 120.300 -0.045 0.000 2.328 289 Y HA 0.537 5.087 4.550 -0.000 0.000 0.337 289 Y C 0.856 176.725 175.900 -0.052 0.000 0.966 289 Y CA -0.871 57.206 58.100 -0.038 0.000 1.136 289 Y CB 1.761 40.194 38.460 -0.046 0.000 1.170 289 Y HN 0.571 nan 8.280 nan 0.000 0.470 290 G N 3.990 112.864 108.800 0.122 0.000 2.390 290 G HA2 0.515 4.475 3.960 -0.000 0.000 0.270 290 G HA3 0.515 4.475 3.960 -0.000 0.000 0.270 290 G C -0.728 174.212 174.900 0.067 0.000 1.211 290 G CA -0.422 44.717 45.100 0.064 0.000 0.842 290 G HN 0.436 nan 8.290 nan 0.000 0.519 291 I N 1.172 121.744 120.570 0.004 0.000 2.406 291 I HA 0.512 4.682 4.170 -0.000 0.000 0.290 291 I C 0.128 176.239 176.117 -0.009 0.000 0.999 291 I CA -0.507 60.784 61.300 -0.015 0.000 1.124 291 I CB 1.252 39.195 38.000 -0.096 0.000 1.289 291 I HN 0.416 nan 8.210 nan 0.000 0.441 292 T N 3.263 117.837 114.554 0.034 0.000 2.923 292 T HA 0.664 5.014 4.350 -0.000 0.000 0.311 292 T C 0.147 174.860 174.700 0.022 0.000 1.183 292 T CA 0.610 62.733 62.100 0.039 0.000 1.020 292 T CB 1.601 70.510 68.868 0.067 0.000 1.165 292 T HN 1.187 nan 8.240 nan 0.000 0.482 293 G N 3.601 112.378 108.800 -0.039 0.000 2.574 293 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.282 293 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.282 293 G C -0.661 174.075 174.900 -0.272 0.000 1.257 293 G CA 0.283 45.218 45.100 -0.275 0.000 0.956 293 G HN 0.924 nan 8.290 nan 0.000 0.560 294 R N -1.169 119.114 120.500 -0.362 0.000 2.651 294 R HA 0.493 4.833 4.340 -0.000 0.000 0.278 294 R C -1.075 175.021 176.300 -0.341 0.000 1.010 294 R CA -0.896 55.024 56.100 -0.299 0.000 0.896 294 R CB 1.433 31.577 30.300 -0.260 0.000 1.211 294 R HN 0.667 nan 8.270 nan 0.000 0.456 295 H N 1.950 120.834 119.070 -0.310 0.000 2.767 295 H HA 0.193 4.749 4.556 -0.000 0.000 0.316 295 H C -0.396 174.861 175.328 -0.119 0.000 1.059 295 H CA 0.303 56.208 56.048 -0.240 0.000 1.461 295 H CB 0.523 30.148 29.762 -0.229 0.000 1.475 295 H HN 0.124 nan 8.280 nan 0.000 0.531 296 L N 4.206 125.383 121.223 -0.076 0.000 2.276 296 L HA 0.138 4.478 4.340 -0.000 0.000 0.286 296 L C -0.237 176.502 176.870 -0.218 0.000 1.024 296 L CA -0.189 54.332 54.840 -0.532 0.000 0.826 296 L CB 0.978 42.476 42.059 -0.936 0.000 1.211 296 L HN 0.804 nan 8.230 nan 0.000 0.422 297 W N 0.571 122.022 121.300 0.251 0.000 3.008 297 W HA 0.142 4.802 4.660 -0.000 0.000 0.355 297 W C 1.931 178.646 176.519 0.326 0.000 1.095 297 W CA -0.382 57.111 57.345 0.247 0.000 1.738 297 W CB 0.535 30.177 29.460 0.302 0.000 1.091 297 W HN 0.560 nan 8.180 nan 0.000 0.574 298 E N 0.514 120.983 120.200 0.449 0.000 2.097 298 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 298 E C 1.420 178.167 176.600 0.246 0.000 1.000 298 E CA 2.075 58.698 56.400 0.372 0.000 0.804 298 E CB -0.196 29.607 29.700 0.171 0.000 0.740 298 E HN 0.121 nan 8.360 nan 0.000 0.454 299 T N -0.134 114.495 114.554 0.125 0.000 2.746 299 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 299 T C 1.355 175.959 174.700 -0.161 0.000 1.039 299 T CA 1.610 63.678 62.100 -0.053 0.000 1.142 299 T CB -0.520 68.267 68.868 -0.134 0.000 0.866 299 T HN 0.347 nan 8.240 nan 0.000 0.444 300 W N 0.374 121.493 121.300 -0.302 0.000 2.363 300 W HA -0.034 4.626 4.660 -0.000 0.000 0.296 300 W C 1.979 178.149 176.519 -0.581 0.000 1.212 300 W CA 0.468 57.361 57.345 -0.755 0.000 1.260 300 W CB -0.734 27.820 29.460 -1.509 0.000 1.131 300 W HN 0.314 nan 8.180 nan 0.000 0.530 301 Y N 0.049 120.424 120.300 0.125 0.000 2.181 301 Y HA -0.259 4.291 4.550 -0.000 0.000 0.288 301 Y C 2.591 178.581 175.900 0.151 0.000 1.146 301 Y CA 2.013 60.296 58.100 0.305 0.000 1.164 301 Y CB -1.307 37.342 38.460 0.314 0.000 0.982 301 Y HN -0.195 nan 8.280 nan 0.000 0.515 302 T N -0.395 114.284 114.554 0.209 0.000 2.652 302 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 302 T C 2.164 176.875 174.700 0.018 0.000 1.039 302 T CA 1.780 63.930 62.100 0.083 0.000 1.153 302 T CB -0.872 68.005 68.868 0.015 0.000 0.863 302 T HN 0.093 nan 8.240 nan 0.000 0.428 303 V N 1.268 121.136 119.914 -0.077 0.000 2.252 303 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 303 V C 2.736 178.820 176.094 -0.017 0.000 1.056 303 V CA 2.189 64.411 62.300 -0.130 0.000 1.022 303 V CB -0.984 30.635 31.823 -0.340 0.000 0.641 303 V HN 0.496 nan 8.190 nan 0.000 0.445 304 S N -0.843 114.905 115.700 0.080 0.000 2.370 304 S HA -0.223 4.246 4.470 -0.000 0.000 0.226 304 S C 2.177 176.882 174.600 0.175 0.000 1.033 304 S CA 1.443 59.771 58.200 0.214 0.000 1.011 304 S CB -0.242 63.223 63.200 0.442 0.000 0.852 304 S HN 0.455 nan 8.310 nan 0.000 0.457 305 R N 0.797 121.397 120.500 0.167 0.000 2.075 305 R HA 0.079 4.419 4.340 -0.000 0.000 0.232 305 R C 2.327 178.671 176.300 0.072 0.000 1.126 305 R CA 0.918 57.093 56.100 0.125 0.000 0.963 305 R CB -1.304 29.068 30.300 0.120 0.000 0.858 305 R HN 0.453 nan 8.270 nan 0.000 0.435 306 L N 0.542 121.791 121.223 0.042 0.000 2.083 306 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 306 L C 2.477 179.346 176.870 -0.002 0.000 1.083 306 L CA 0.985 55.829 54.840 0.005 0.000 0.752 306 L CB -0.469 41.574 42.059 -0.027 0.000 0.899 306 L HN 0.103 nan 8.230 nan 0.000 0.433 307 L N -0.807 120.425 121.223 0.015 0.000 2.017 307 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 307 L C 2.699 179.609 176.870 0.068 0.000 1.073 307 L CA 1.457 56.314 54.840 0.029 0.000 0.745 307 L CB -0.451 41.655 42.059 0.079 0.000 0.894 307 L HN 0.329 nan 8.230 nan 0.000 0.432 308 Q N -0.619 119.234 119.800 0.089 0.000 2.170 308 Q HA -0.176 4.163 4.340 -0.000 0.000 0.203 308 Q C 2.354 178.392 176.000 0.065 0.000 0.976 308 Q CA 1.677 57.535 55.803 0.091 0.000 0.858 308 Q CB -0.131 28.667 28.738 0.100 0.000 0.907 308 Q HN 0.602 nan 8.270 nan 0.000 0.433 309 S N -0.680 115.048 115.700 0.046 0.000 2.447 309 S HA -0.039 4.431 4.470 -0.000 0.000 0.233 309 S C 1.655 176.268 174.600 0.021 0.000 1.006 309 S CA 0.795 59.013 58.200 0.030 0.000 0.957 309 S CB -0.265 62.946 63.200 0.019 0.000 0.773 309 S HN 0.553 nan 8.310 nan 0.000 0.507 310 G N 1.341 110.152 108.800 0.018 0.000 2.168 310 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.263 310 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.263 310 G C 0.833 175.722 174.900 -0.019 0.000 0.977 310 G CA 0.595 45.700 45.100 0.009 0.000 0.659 310 G HN 0.502 nan 8.290 nan 0.000 0.533 311 K N -0.391 119.993 120.400 -0.027 0.000 2.400 311 K HA 0.259 4.579 4.320 -0.000 0.000 0.194 311 K C 1.352 177.917 176.600 -0.060 0.000 1.033 311 K CA 0.120 56.387 56.287 -0.034 0.000 1.021 311 K CB 0.195 32.681 32.500 -0.023 0.000 0.808 311 K HN 0.504 nan 8.250 nan 0.000 0.505 312 L N 2.371 123.539 121.223 -0.091 0.000 2.360 312 L HA 0.120 4.459 4.340 -0.000 0.000 0.276 312 L C 0.505 177.281 176.870 -0.157 0.000 1.121 312 L CA -0.492 54.270 54.840 -0.130 0.000 0.845 312 L CB 0.148 42.105 42.059 -0.170 0.000 1.143 312 L HN -0.081 nan 8.230 nan 0.000 0.452 313 N N 3.931 122.554 118.700 -0.129 0.000 3.034 313 N HA 0.197 4.936 4.740 -0.000 0.000 0.265 313 N C 0.506 175.933 175.510 -0.139 0.000 1.166 313 N CA 0.012 52.992 53.050 -0.116 0.000 1.081 313 N CB 0.367 38.805 38.487 -0.082 0.000 1.378 313 N HN 0.596 nan 8.380 nan 0.000 0.520 314 L N 0.138 121.239 121.223 -0.203 0.000 2.416 314 L HA 0.102 4.442 4.340 -0.000 0.000 0.216 314 L C 1.151 177.979 176.870 -0.071 0.000 1.098 314 L CA 0.122 54.837 54.840 -0.208 0.000 0.840 314 L CB -0.002 41.783 42.059 -0.457 0.000 0.981 314 L HN 0.266 nan 8.230 nan 0.000 0.462 315 D N 1.041 121.436 120.400 -0.008 0.000 2.116 315 D HA -0.157 4.483 4.640 -0.000 0.000 0.193 315 D C -0.445 175.857 176.300 0.004 0.000 0.998 315 D CA 1.494 55.530 54.000 0.060 0.000 0.836 315 D CB -1.354 39.488 40.800 0.070 0.000 0.951 315 D HN 0.250 nan 8.370 nan 0.000 0.449 316 P HA -0.042 nan 4.420 nan 0.000 0.219 316 P C 1.583 178.847 177.300 -0.060 0.000 1.146 316 P CA 0.718 63.783 63.100 -0.058 0.000 0.808 316 P CB -0.005 31.646 31.700 -0.083 0.000 0.779 317 I N -1.338 119.200 120.570 -0.053 0.000 2.353 317 I HA -0.100 4.069 4.170 -0.000 0.000 0.248 317 I C 1.086 177.203 176.117 0.000 0.000 1.119 317 I CA 0.586 61.860 61.300 -0.044 0.000 1.417 317 I CB -0.365 37.597 38.000 -0.063 0.000 1.078 317 I HN -0.179 nan 8.210 nan 0.000 0.421 318 I N 2.238 122.818 120.570 0.017 0.000 2.372 318 I HA -0.052 4.118 4.170 -0.000 0.000 0.298 318 I C 1.582 177.700 176.117 0.003 0.000 1.137 318 I CA 0.074 61.391 61.300 0.029 0.000 1.314 318 I CB 0.389 38.421 38.000 0.053 0.000 1.444 318 I HN 0.229 nan 8.210 nan 0.000 0.541 319 T N 1.180 115.760 114.554 0.044 0.000 3.054 319 T HA 0.083 4.432 4.350 -0.000 0.000 0.259 319 T C 0.672 175.180 174.700 -0.320 0.000 1.092 319 T CA 0.603 62.682 62.100 -0.035 0.000 1.121 319 T CB -0.019 68.943 68.868 0.157 0.000 0.912 319 T HN 0.463 nan 8.240 nan 0.000 0.489 320 H N 0.442 119.423 119.070 -0.147 0.000 2.934 320 H HA 0.506 5.062 4.556 -0.000 0.000 0.340 320 H C -1.287 173.824 175.328 -0.361 0.000 1.008 320 H CA -0.795 55.059 56.048 -0.324 0.000 1.317 320 H CB 1.926 31.474 29.762 -0.357 0.000 1.670 320 H HN 0.085 nan 8.280 nan 0.000 0.516 321 K N 3.372 123.586 120.400 -0.310 0.000 2.425 321 K HA 0.304 4.624 4.320 -0.000 0.000 0.259 321 K C -1.312 175.124 176.600 -0.273 0.000 0.978 321 K CA -0.493 55.661 56.287 -0.221 0.000 0.883 321 K CB 0.959 33.378 32.500 -0.135 0.000 1.110 321 K HN 0.370 nan 8.250 nan 0.000 0.436 322 Y N 1.589 121.862 120.300 -0.045 0.000 2.387 322 Y HA 0.295 4.844 4.550 -0.000 0.000 0.330 322 Y C 0.189 176.122 175.900 0.056 0.000 1.133 322 Y CA -0.551 57.570 58.100 0.035 0.000 1.152 322 Y CB 1.344 39.872 38.460 0.113 0.000 1.215 322 Y HN 0.207 nan 8.280 nan 0.000 0.466 323 K N 2.472 123.001 120.400 0.215 0.000 2.268 323 K HA 0.460 4.780 4.320 -0.000 0.000 0.276 323 K C 0.418 177.050 176.600 0.053 0.000 1.080 323 K CA -0.027 56.312 56.287 0.087 0.000 0.910 323 K CB 0.703 33.232 32.500 0.048 0.000 1.163 323 K HN 0.944 nan 8.250 nan 0.000 0.465 324 G N 2.158 110.906 108.800 -0.086 0.000 2.692 324 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.248 324 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.248 324 G C -0.055 174.667 174.900 -0.296 0.000 1.340 324 G CA -0.397 44.509 45.100 -0.323 0.000 0.896 324 G HN 0.526 nan 8.290 nan 0.000 0.570 325 F N 0.574 120.431 119.950 -0.155 0.000 2.695 325 F HA 0.261 4.788 4.527 -0.000 0.000 0.303 325 F C 2.105 177.861 175.800 -0.073 0.000 1.091 325 F CA 0.380 58.155 58.000 -0.375 0.000 1.300 325 F CB 0.265 38.965 39.000 -0.499 0.000 1.071 325 F HN 0.318 nan 8.300 nan 0.000 0.578 326 D N 0.740 121.241 120.400 0.169 0.000 2.182 326 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 326 D C 1.425 177.834 176.300 0.181 0.000 0.986 326 D CA 1.271 55.385 54.000 0.189 0.000 0.847 326 D CB -0.110 40.763 40.800 0.121 0.000 0.942 326 D HN 0.267 nan 8.370 nan 0.000 0.467 327 K N 0.409 120.868 120.400 0.099 0.000 2.500 327 K HA 0.035 4.354 4.320 -0.000 0.000 0.206 327 K C 1.199 177.694 176.600 -0.174 0.000 1.034 327 K CA -0.309 55.932 56.287 -0.077 0.000 1.179 327 K CB 0.090 32.506 32.500 -0.140 0.000 0.884 327 K HN 0.295 nan 8.250 nan 0.000 0.493 328 Y N 0.080 120.361 120.300 -0.031 0.000 2.256 328 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 328 Y C 1.421 177.398 175.900 0.127 0.000 1.155 328 Y CA 1.105 59.254 58.100 0.081 0.000 1.203 328 Y CB -0.437 38.074 38.460 0.084 0.000 0.980 328 Y HN 0.066 nan 8.280 nan 0.000 0.530 329 E N 0.499 120.248 120.200 -0.750 0.000 2.051 329 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 329 E C 2.212 178.721 176.600 -0.151 0.000 0.991 329 E CA 1.251 57.395 56.400 -0.426 0.000 0.799 329 E CB -0.203 29.236 29.700 -0.435 0.000 0.748 329 E HN 0.735 nan 8.360 nan 0.000 0.449 330 E N 0.791 120.891 120.200 -0.167 0.000 2.051 330 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 330 E C 2.091 178.612 176.600 -0.131 0.000 0.991 330 E CA 1.002 57.345 56.400 -0.095 0.000 0.799 330 E CB -0.087 29.583 29.700 -0.050 0.000 0.748 330 E HN 0.199 nan 8.360 nan 0.000 0.449 331 A N 0.631 123.283 122.820 -0.279 0.000 1.873 331 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 331 A C 1.977 179.346 177.584 -0.359 0.000 1.193 331 A CA 1.729 53.546 52.037 -0.366 0.000 0.629 331 A CB -1.104 17.540 19.000 -0.593 0.000 0.826 331 A HN 0.384 nan 8.150 nan 0.000 0.447 332 F N 0.143 119.901 119.950 -0.320 0.000 2.186 332 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 332 F C 2.544 178.203 175.800 -0.236 0.000 1.090 332 F CA 1.556 59.307 58.000 -0.415 0.000 1.307 332 F CB -0.146 38.233 39.000 -1.035 0.000 1.019 332 F HN 0.186 nan 8.300 nan 0.000 0.489 333 E N 0.463 120.680 120.200 0.029 0.000 2.150 333 E HA -0.072 4.277 4.350 -0.000 0.000 0.193 333 E C 1.333 177.937 176.600 0.007 0.000 0.985 333 E CA 0.415 56.857 56.400 0.071 0.000 0.814 333 E CB -0.504 29.249 29.700 0.089 0.000 0.752 333 E HN 0.317 nan 8.360 nan 0.000 0.466 337 A N 0.455 123.297 122.820 0.036 0.000 2.167 337 A HA 0.318 4.637 4.320 -0.000 0.000 0.214 337 A C 1.375 178.963 177.584 0.007 0.000 1.151 337 A CA 1.411 53.460 52.037 0.020 0.000 0.735 337 A CB -0.154 18.843 19.000 -0.005 0.000 0.802 337 A HN 0.729 nan 8.150 nan 0.000 0.467 338 G N -0.745 108.057 108.800 0.004 0.000 2.141 338 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.242 338 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.242 338 G C 0.633 175.528 174.900 -0.008 0.000 0.982 338 G CA 0.577 45.692 45.100 0.026 0.000 0.662 338 G HN 0.528 nan 8.290 nan 0.000 0.527 339 K N 0.804 121.135 120.400 -0.116 0.000 2.476 339 K HA 0.207 4.527 4.320 -0.000 0.000 0.196 339 K C 1.018 177.468 176.600 -0.251 0.000 1.025 339 K CA 0.949 57.027 56.287 -0.348 0.000 1.138 339 K CB 0.186 32.520 32.500 -0.276 0.000 0.860 339 K HN 0.620 nan 8.250 nan 0.000 0.515 340 T N -4.014 110.567 114.554 0.045 0.000 2.908 340 T HA 0.520 4.869 4.350 -0.000 0.000 0.290 340 T C 0.899 175.778 174.700 0.298 0.000 1.034 340 T CA -0.919 61.296 62.100 0.191 0.000 1.010 340 T CB 2.087 70.930 68.868 -0.042 0.000 1.068 340 T HN 0.034 nan 8.240 nan 0.000 0.481 341 G N 1.321 110.283 108.800 0.269 0.000 2.542 341 G HA2 0.371 4.331 3.960 -0.000 0.000 0.211 341 G HA3 0.371 4.331 3.960 -0.000 0.000 0.211 341 G C -0.150 174.782 174.900 0.053 0.000 1.702 341 G CA -0.086 45.082 45.100 0.115 0.000 0.935 341 G HN 0.667 nan 8.290 nan 0.000 0.509 342 K N 0.060 120.485 120.400 0.042 0.000 2.259 342 K HA 0.615 4.935 4.320 -0.000 0.000 0.249 342 K C -1.138 175.464 176.600 0.004 0.000 0.942 342 K CA -0.565 55.724 56.287 0.003 0.000 0.816 342 K CB 2.490 34.991 32.500 0.002 0.000 1.155 342 K HN 0.075 nan 8.250 nan 0.000 0.428 343 V N 2.456 122.320 119.914 -0.084 0.000 2.427 343 V HA 0.343 4.463 4.120 -0.000 0.000 0.286 343 V C -0.218 175.754 176.094 -0.203 0.000 1.034 343 V CA -0.889 61.322 62.300 -0.149 0.000 0.893 343 V CB 1.779 33.420 31.823 -0.303 0.000 0.982 343 V HN 0.381 nan 8.190 nan 0.000 0.452 344 V N 5.518 125.330 119.914 -0.170 0.000 2.495 344 V HA 0.526 4.646 4.120 -0.000 0.000 0.298 344 V C -0.337 175.655 176.094 -0.170 0.000 1.031 344 V CA -0.517 61.709 62.300 -0.124 0.000 0.871 344 V CB 1.520 33.335 31.823 -0.015 0.000 0.988 344 V HN 0.634 nan 8.190 nan 0.000 0.432 348 K N 0.000 120.345 120.400 -0.092 0.000 2.780 348 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 348 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 348 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 348 K HN 0.000 nan 8.250 nan 0.000 0.543