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 3drg_1_A DATA FIRST_RESID 13 DATA SEQUENCE KLKAGNFDVA YQNPDKAIKG GNLKVAYQSD SPMKAQWLSG LSNDATFATM DATA SEQUENCE SGPGGGQDGL FFTDSGFKFI KGGAADVALD KESKTATITL RKDLKWSDGS DATA SEQUENCE EVTAKDYEFT YETIANPAYG SDRWTDSLAN IVGLSDYHTG KAKTISGITF DATA SEQUENCE PDGENGKVIK VQFKEMKPGM TQSGNGYFLE TVAPYQYLKD VAPKDLASSP DATA SEQUENCE KTTTKPLVTG PFKPENVVAG ESIKYVPNPY YWGEKPKLNS ITYEVVSTAK DATA SEQUENCE SVAALSSSKY DIINGMVSSQ YKQVKNLKGY KVLGQQAMYI SLMYYNLGHY DATA SEQUENCE DAKNSINVQD RKTPLQDQNV RQAIGYARNV AEVDNKFSNG LSTPANSLIP DATA SEQUENCE PIFKQFTSSS VKGYEKQDLD KANKLLDEDG WKLNKSTGYR EKDGKELSLV DATA SEQUENCE YAARVGDANA ETIAQNYIQQ WKKIGVKVSL YNGKLMEFNS WVDHMTTPPG DATA SEQUENCE ANDWDITDGS WSLASEPSQQ DLFSAAAPYN FGHFNDSEIT KDLNDIDSAK DATA SEQUENCE SENPTYRKAA FVKYQEDMNK KAYVIPTNFM LNYTPVNKRV VGMTLDYGAM DATA SEQUENCE NTWSEIGVSS AK 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.613 176.600 0.022 0.000 0.988 13 K CA 0.000 56.296 56.287 0.014 0.000 0.838 13 K CB 0.000 32.506 32.500 0.009 0.000 1.064 14 L N 2.674 123.914 121.223 0.029 0.000 2.329 14 L HA 0.573 4.823 4.340 -0.150 0.000 0.279 14 L C 0.444 177.339 176.870 0.042 0.000 1.014 14 L CA -1.184 53.680 54.840 0.039 0.000 0.814 14 L CB 2.093 44.182 42.059 0.051 0.000 1.257 14 L HN 0.622 nan 8.230 nan 0.000 0.424 15 K N 2.038 122.468 120.400 0.050 0.000 2.350 15 K HA 0.474 4.704 4.320 -0.150 0.000 0.279 15 K C 0.023 176.676 176.600 0.089 0.000 1.027 15 K CA -0.352 55.977 56.287 0.069 0.000 0.969 15 K CB 1.319 33.886 32.500 0.112 0.000 0.954 15 K HN 0.707 nan 8.250 nan 0.000 0.474 16 A N 1.775 124.639 122.820 0.073 0.000 2.313 16 A HA 0.281 4.511 4.320 -0.150 0.000 0.261 16 A C 1.181 178.844 177.584 0.130 0.000 1.090 16 A CA -0.007 52.074 52.037 0.073 0.000 0.807 16 A CB 0.244 19.267 19.000 0.038 0.000 1.055 16 A HN 0.883 nan 8.150 nan 0.000 0.492 17 G N -0.053 108.809 108.800 0.104 0.000 3.186 17 G HA2 -0.030 3.840 3.960 -0.150 0.000 0.214 17 G HA3 -0.030 3.840 3.960 -0.150 0.000 0.214 17 G C 0.486 175.476 174.900 0.151 0.000 1.222 17 G CA 0.231 45.409 45.100 0.129 0.000 0.921 17 G HN 0.628 nan 8.290 nan 0.000 0.504 18 N N 0.456 119.232 118.700 0.127 0.000 3.091 18 N HA 0.195 4.845 4.740 -0.150 0.000 0.301 18 N C -0.730 174.791 175.510 0.018 0.000 1.325 18 N CA -0.440 52.643 53.050 0.054 0.000 1.143 18 N CB -0.466 38.014 38.487 -0.012 0.000 1.450 18 N HN 0.151 nan 8.380 nan 0.000 0.542 19 F N -0.514 119.431 119.950 -0.009 0.000 2.403 19 F HA 0.258 4.695 4.527 -0.149 0.000 0.326 19 F C 1.027 176.829 175.800 0.003 0.000 1.081 19 F CA -0.941 57.060 58.000 0.002 0.000 1.041 19 F CB 0.782 39.782 39.000 0.001 0.000 1.234 19 F HN 0.007 nan 8.300 nan 0.000 0.503 20 D N 1.477 121.987 120.400 0.183 0.000 2.343 20 D HA 0.039 4.589 4.640 -0.150 0.000 0.255 20 D C 0.777 177.147 176.300 0.118 0.000 1.187 20 D CA 0.362 54.430 54.000 0.114 0.000 0.875 20 D CB 1.662 42.517 40.800 0.092 0.000 1.136 20 D HN 0.353 nan 8.370 nan 0.000 0.469 21 V N 3.041 122.992 119.914 0.062 0.000 2.548 21 V HA 0.104 4.134 4.120 -0.150 0.000 0.249 21 V C 0.426 176.520 176.094 -0.000 0.000 1.055 21 V CA 1.626 63.934 62.300 0.013 0.000 1.065 21 V CB -0.062 31.746 31.823 -0.025 0.000 0.681 21 V HN 0.650 nan 8.190 nan 0.000 0.462 22 A N -1.236 121.599 122.820 0.025 0.000 2.449 22 A HA 0.600 4.831 4.320 -0.150 0.000 0.302 22 A C -1.596 176.051 177.584 0.107 0.000 1.048 22 A CA -0.527 51.528 52.037 0.030 0.000 0.708 22 A CB 1.030 20.019 19.000 -0.019 0.000 1.274 22 A HN 0.303 nan 8.150 nan 0.000 0.410 23 Y N 1.643 121.929 120.300 -0.024 0.000 2.477 23 Y HA 0.478 4.938 4.550 -0.150 0.000 0.349 23 Y C 0.241 176.125 175.900 -0.026 0.000 0.977 23 Y CA -0.427 57.663 58.100 -0.015 0.000 1.214 23 Y CB 0.840 39.295 38.460 -0.009 0.000 1.124 23 Y HN 0.680 nan 8.280 nan 0.000 0.521 24 Q N 5.778 125.471 119.800 -0.179 0.000 2.490 24 Q HA 0.177 4.428 4.340 -0.150 0.000 0.226 24 Q C -0.682 175.050 176.000 -0.447 0.000 1.132 24 Q CA -0.377 55.257 55.803 -0.282 0.000 0.928 24 Q CB 0.062 28.730 28.738 -0.116 0.000 1.299 24 Q HN 0.626 nan 8.270 nan 0.000 0.528 25 N N 4.136 122.411 118.700 -0.710 0.000 2.442 25 N HA 0.091 4.741 4.740 -0.150 0.000 0.265 25 N C -1.658 173.706 175.510 -0.242 0.000 1.138 25 N CA -1.590 51.115 53.050 -0.574 0.000 0.956 25 N CB 1.213 39.345 38.487 -0.592 0.000 1.067 25 N HN 0.435 nan 8.380 nan 0.000 0.474 26 P HA -0.018 nan 4.420 nan 0.000 0.221 26 P C -0.512 176.750 177.300 -0.063 0.000 1.150 26 P CA 0.687 63.741 63.100 -0.076 0.000 0.800 26 P CB 0.254 31.931 31.700 -0.039 0.000 0.787 27 D N 1.897 122.261 120.400 -0.061 0.000 2.414 27 D HA 0.033 4.583 4.640 -0.150 0.000 0.242 27 D C 0.721 176.992 176.300 -0.048 0.000 1.129 27 D CA 0.212 54.188 54.000 -0.041 0.000 0.885 27 D CB 1.009 41.794 40.800 -0.024 0.000 1.198 27 D HN 0.317 nan 8.370 nan 0.000 0.437 28 K N -0.076 120.305 120.400 -0.032 0.000 2.237 28 K HA 0.529 4.759 4.320 -0.150 0.000 0.270 28 K C -0.282 176.306 176.600 -0.021 0.000 1.015 28 K CA -0.837 55.433 56.287 -0.028 0.000 0.949 28 K CB 0.935 33.424 32.500 -0.019 0.000 0.976 28 K HN 0.267 nan 8.250 nan 0.000 0.472 29 A N 3.630 126.439 122.820 -0.019 0.000 2.351 29 A HA 0.401 4.631 4.320 -0.150 0.000 0.257 29 A C 0.426 178.011 177.584 0.003 0.000 1.087 29 A CA -0.932 51.102 52.037 -0.006 0.000 0.798 29 A CB -0.124 18.874 19.000 -0.003 0.000 1.033 29 A HN 0.870 nan 8.150 nan 0.000 0.488 30 I N -1.107 119.469 120.570 0.011 0.000 4.019 30 I HA 0.668 4.748 4.170 -0.150 0.000 0.257 30 I C 0.165 176.295 176.117 0.022 0.000 1.421 30 I CA -0.999 60.309 61.300 0.014 0.000 0.967 30 I CB 0.861 38.870 38.000 0.015 0.000 1.591 30 I HN 0.505 nan 8.210 nan 0.000 0.671 31 K N -0.149 120.265 120.400 0.023 0.000 2.690 31 K HA 0.417 4.647 4.320 -0.150 0.000 0.243 31 K C -0.145 176.473 176.600 0.030 0.000 0.982 31 K CA -0.190 56.114 56.287 0.028 0.000 0.955 31 K CB 1.409 33.921 32.500 0.019 0.000 1.185 31 K HN 0.907 nan 8.250 nan 0.000 0.467 32 G N 2.017 110.842 108.800 0.042 0.000 2.695 32 G HA2 0.168 4.038 3.960 -0.150 0.000 0.219 32 G HA3 0.168 4.038 3.960 -0.150 0.000 0.219 32 G C 0.575 175.511 174.900 0.061 0.000 1.295 32 G CA 0.873 46.008 45.100 0.060 0.000 0.882 32 G HN 0.645 nan 8.290 nan 0.000 0.570 33 G N -0.139 108.697 108.800 0.061 0.000 2.667 33 G HA2 0.293 4.163 3.960 -0.150 0.000 0.209 33 G HA3 0.293 4.163 3.960 -0.150 0.000 0.209 33 G C -0.368 174.578 174.900 0.077 0.000 1.963 33 G CA -0.296 44.842 45.100 0.063 0.000 0.728 33 G HN 0.279 nan 8.290 nan 0.000 0.807 34 N N 0.977 119.714 118.700 0.060 0.000 2.511 34 N HA 0.429 5.079 4.740 -0.150 0.000 0.249 34 N C -1.474 174.066 175.510 0.051 0.000 0.971 34 N CA -0.286 52.800 53.050 0.060 0.000 0.938 34 N CB 2.499 41.018 38.487 0.054 0.000 1.131 34 N HN 0.203 nan 8.380 nan 0.000 0.505 35 L N 1.838 123.089 121.223 0.046 0.000 2.334 35 L HA 0.404 4.654 4.340 -0.150 0.000 0.277 35 L C -0.231 176.662 176.870 0.039 0.000 1.075 35 L CA -0.127 54.737 54.840 0.039 0.000 0.804 35 L CB 0.678 42.757 42.059 0.033 0.000 1.174 35 L HN 0.282 nan 8.230 nan 0.000 0.438 36 K N 4.489 124.925 120.400 0.061 0.000 2.483 36 K HA 0.590 4.820 4.320 -0.150 0.000 0.256 36 K C -1.466 175.197 176.600 0.104 0.000 0.961 36 K CA -0.607 55.747 56.287 0.112 0.000 0.873 36 K CB 1.788 34.382 32.500 0.156 0.000 1.107 36 K HN 0.388 nan 8.250 nan 0.000 0.432 37 V N 1.380 121.253 119.914 -0.069 0.000 2.715 37 V HA 0.829 4.859 4.120 -0.150 0.000 0.310 37 V C -0.382 175.430 176.094 -0.470 0.000 1.054 37 V CA -0.963 61.130 62.300 -0.344 0.000 0.928 37 V CB 1.710 33.077 31.823 -0.759 0.000 1.007 37 V HN 0.853 nan 8.190 nan 0.000 0.437 38 A N 2.549 125.070 122.820 -0.498 0.000 2.498 38 A HA 0.825 5.055 4.320 -0.150 0.000 0.298 38 A C -1.939 175.627 177.584 -0.030 0.000 1.075 38 A CA -0.563 51.210 52.037 -0.439 0.000 0.714 38 A CB 1.622 19.877 19.000 -1.243 0.000 1.299 38 A HN 0.841 nan 8.150 nan 0.000 0.407 39 Y N 0.685 121.002 120.300 0.029 0.000 2.364 39 Y HA 0.475 4.936 4.550 -0.149 0.000 0.340 39 Y C 0.421 176.282 175.900 -0.066 0.000 0.975 39 Y CA -0.251 57.867 58.100 0.030 0.000 1.089 39 Y CB 1.780 40.287 38.460 0.078 0.000 1.192 39 Y HN 0.757 nan 8.280 nan 0.000 0.454 40 Q N 4.313 123.899 119.800 -0.357 0.000 2.325 40 Q HA 0.244 4.494 4.340 -0.150 0.000 0.256 40 Q C -1.123 174.836 176.000 -0.068 0.000 1.142 40 Q CA 0.187 55.860 55.803 -0.217 0.000 0.902 40 Q CB 0.242 28.801 28.738 -0.298 0.000 1.350 40 Q HN 0.567 nan 8.270 nan 0.000 0.449 41 S N 3.409 119.127 115.700 0.031 0.000 2.677 41 S HA 0.189 4.569 4.470 -0.150 0.000 0.283 41 S C -0.338 174.271 174.600 0.015 0.000 1.159 41 S CA -0.784 57.440 58.200 0.040 0.000 1.001 41 S CB 1.193 64.465 63.200 0.121 0.000 1.032 41 S HN 0.712 nan 8.310 nan 0.000 0.487 42 D N 2.330 122.721 120.400 -0.016 0.000 2.363 42 D HA 0.121 4.671 4.640 -0.150 0.000 0.220 42 D C 0.114 176.434 176.300 0.033 0.000 0.994 42 D CA 0.626 54.626 54.000 -0.000 0.000 0.890 42 D CB 0.452 41.238 40.800 -0.024 0.000 0.906 42 D HN 0.389 nan 8.370 nan 0.000 0.530 43 S N 1.234 116.974 115.700 0.065 0.000 2.593 43 S HA 0.395 4.775 4.470 -0.150 0.000 0.297 43 S C -2.347 172.305 174.600 0.086 0.000 1.112 43 S CA -1.219 57.042 58.200 0.101 0.000 1.043 43 S CB 2.322 65.649 63.200 0.212 0.000 1.054 43 S HN -0.003 nan 8.310 nan 0.000 0.516 44 P HA 0.001 nan 4.420 nan 0.000 0.268 44 P C -0.337 176.993 177.300 0.049 0.000 1.208 44 P CA -0.259 62.871 63.100 0.050 0.000 0.777 44 P CB 0.332 32.050 31.700 0.029 0.000 0.875 45 M N 2.212 121.838 119.600 0.042 0.000 2.249 45 M HA -0.004 4.386 4.480 -0.150 0.000 0.340 45 M C 0.112 176.382 176.300 -0.051 0.000 1.166 45 M CA 0.858 56.177 55.300 0.032 0.000 1.115 45 M CB 0.006 32.645 32.600 0.066 0.000 1.606 45 M HN 0.196 nan 8.290 nan 0.000 0.448 46 K N 4.436 124.766 120.400 -0.117 0.000 2.423 46 K HA 0.383 4.613 4.320 -0.150 0.000 0.234 46 K C -0.761 175.419 176.600 -0.700 0.000 1.051 46 K CA -0.412 55.719 56.287 -0.259 0.000 1.021 46 K CB 0.836 33.240 32.500 -0.160 0.000 1.474 46 K HN 0.761 nan 8.250 nan 0.000 0.474 47 A N 3.068 125.423 122.820 -0.775 0.000 2.473 47 A HA 0.060 4.290 4.320 -0.150 0.000 0.282 47 A C -0.178 176.834 177.584 -0.953 0.000 1.163 47 A CA 0.252 51.475 52.037 -1.357 0.000 0.827 47 A CB 0.080 18.790 19.000 -0.484 0.000 1.098 47 A HN 0.560 nan 8.150 nan 0.000 0.515 48 Q N 2.630 121.670 119.800 -1.266 0.000 2.309 48 Q HA 0.432 4.682 4.340 -0.150 0.000 0.254 48 Q C -0.941 175.000 176.000 -0.098 0.000 0.938 48 Q CA -0.329 55.246 55.803 -0.379 0.000 0.789 48 Q CB 0.585 29.201 28.738 -0.204 0.000 1.313 48 Q HN 0.699 nan 8.270 nan 0.000 0.438 49 W N 3.348 124.753 121.300 0.175 0.000 3.139 49 W HA 0.318 4.888 4.660 -0.150 0.000 0.260 49 W C -0.066 176.587 176.519 0.222 0.000 1.312 49 W CA -0.148 57.372 57.345 0.292 0.000 1.606 49 W CB 0.617 30.236 29.460 0.264 0.000 1.118 49 W HN 0.358 nan 8.180 nan 0.000 0.675 50 L N 0.932 122.348 121.223 0.322 0.000 2.265 50 L HA 0.183 4.433 4.340 -0.150 0.000 0.288 50 L C 1.783 178.743 176.870 0.150 0.000 1.058 50 L CA -0.257 54.715 54.840 0.221 0.000 0.809 50 L CB 1.403 43.551 42.059 0.150 0.000 1.179 50 L HN -0.197 nan 8.230 nan 0.000 0.429 51 S N 2.976 118.760 115.700 0.141 0.000 2.400 51 S HA -0.135 4.245 4.470 -0.150 0.000 0.232 51 S C 1.831 176.462 174.600 0.051 0.000 1.025 51 S CA 1.816 60.076 58.200 0.101 0.000 0.993 51 S CB -0.063 63.195 63.200 0.097 0.000 0.808 51 S HN 0.948 nan 8.310 nan 0.000 0.478 52 G N 0.550 109.356 108.800 0.010 0.000 2.443 52 G HA2 0.010 3.880 3.960 -0.150 0.000 0.219 52 G HA3 0.010 3.880 3.960 -0.150 0.000 0.219 52 G C 1.238 176.145 174.900 0.012 0.000 1.131 52 G CA 0.515 45.599 45.100 -0.027 0.000 0.775 52 G HN 0.542 nan 8.290 nan 0.000 0.547 53 L N 0.223 121.464 121.223 0.030 0.000 2.554 53 L HA 0.258 4.508 4.340 -0.150 0.000 0.225 53 L C 1.160 178.058 176.870 0.047 0.000 1.104 53 L CA -0.140 54.727 54.840 0.045 0.000 0.866 53 L CB 0.490 42.577 42.059 0.048 0.000 1.047 53 L HN 0.124 nan 8.230 nan 0.000 0.468 54 S N 0.079 115.815 115.700 0.059 0.000 2.457 54 S HA 0.272 4.652 4.470 -0.150 0.000 0.289 54 S C 0.728 175.391 174.600 0.105 0.000 1.163 54 S CA -0.589 57.646 58.200 0.058 0.000 1.078 54 S CB 0.691 63.936 63.200 0.075 0.000 0.987 54 S HN 0.175 nan 8.310 nan 0.000 0.482 55 N N 2.520 121.272 118.700 0.086 0.000 2.348 55 N HA 0.077 4.727 4.740 -0.150 0.000 0.183 55 N C -0.336 175.241 175.510 0.112 0.000 1.094 55 N CA 0.142 53.269 53.050 0.128 0.000 0.885 55 N CB 0.190 38.688 38.487 0.019 0.000 1.065 55 N HN 0.791 nan 8.380 nan 0.000 0.472 56 D N -0.160 120.297 120.400 0.096 0.000 2.225 56 D HA 0.289 4.839 4.640 -0.150 0.000 0.249 56 D C 0.555 176.935 176.300 0.134 0.000 1.052 56 D CA -0.512 53.584 54.000 0.160 0.000 0.909 56 D CB 1.955 42.885 40.800 0.216 0.000 1.186 56 D HN -0.085 nan 8.370 nan 0.000 0.431 57 A N 2.221 125.122 122.820 0.135 0.000 2.067 57 A HA -0.065 4.165 4.320 -0.150 0.000 0.217 57 A C 2.023 179.520 177.584 -0.145 0.000 1.156 57 A CA 1.001 53.073 52.037 0.058 0.000 0.683 57 A CB -0.590 18.490 19.000 0.132 0.000 0.808 57 A HN 0.691 nan 8.150 nan 0.000 0.455 58 T N -0.665 113.763 114.554 -0.210 0.000 2.635 58 T HA -0.180 4.080 4.350 -0.150 0.000 0.267 58 T C 1.587 175.969 174.700 -0.530 0.000 1.040 58 T CA 1.865 63.606 62.100 -0.599 0.000 1.156 58 T CB -0.377 68.330 68.868 -0.268 0.000 0.863 58 T HN 0.492 nan 8.240 nan 0.000 0.430 59 F N 1.525 121.257 119.950 -0.363 0.000 2.367 59 F HA 0.289 4.726 4.527 -0.150 0.000 0.298 59 F C 2.353 177.938 175.800 -0.359 0.000 1.094 59 F CA 0.345 58.117 58.000 -0.381 0.000 1.409 59 F CB -0.454 38.354 39.000 -0.320 0.000 1.064 59 F HN 0.123 nan 8.300 nan 0.000 0.528 60 A N -0.539 122.159 122.820 -0.204 0.000 1.933 60 A HA -0.177 4.053 4.320 -0.150 0.000 0.218 60 A C 2.160 179.604 177.584 -0.235 0.000 1.175 60 A CA 2.295 54.230 52.037 -0.170 0.000 0.628 60 A CB -1.310 17.682 19.000 -0.014 0.000 0.814 60 A HN 0.394 nan 8.150 nan 0.000 0.444 61 T N -0.187 114.196 114.554 -0.285 0.000 2.857 61 T HA -0.026 4.234 4.350 -0.150 0.000 0.266 61 T C 1.828 176.279 174.700 -0.415 0.000 1.048 61 T CA 1.504 63.487 62.100 -0.195 0.000 1.139 61 T CB -0.248 68.557 68.868 -0.105 0.000 0.874 61 T HN 0.440 nan 8.240 nan 0.000 0.455 62 M N 1.800 120.895 119.600 -0.841 0.000 2.394 62 M HA 0.007 4.397 4.480 -0.150 0.000 0.264 62 M C 2.218 177.934 176.300 -0.974 0.000 1.073 62 M CA 0.867 55.362 55.300 -1.342 0.000 1.111 62 M CB -0.306 31.550 32.600 -1.240 0.000 1.401 62 M HN 0.284 nan 8.290 nan 0.000 0.448 63 S N -0.450 114.703 115.700 -0.913 0.000 2.593 63 S HA 0.111 4.491 4.470 -0.150 0.000 0.217 63 S C 1.773 176.228 174.600 -0.243 0.000 0.966 63 S CA 0.241 58.069 58.200 -0.621 0.000 0.914 63 S CB -0.622 62.141 63.200 -0.729 0.000 0.776 63 S HN 0.487 nan 8.310 nan 0.000 0.523 64 G N 3.344 111.972 108.800 -0.285 0.000 2.553 64 G HA2 -0.180 3.690 3.960 -0.150 0.000 0.218 64 G HA3 -0.180 3.690 3.960 -0.150 0.000 0.218 64 G C -0.699 173.815 174.900 -0.643 0.000 1.195 64 G CA 1.120 46.108 45.100 -0.187 0.000 0.779 64 G HN 0.535 nan 8.290 nan 0.000 0.577 65 P HA -0.003 nan 4.420 nan 0.000 0.219 65 P C 1.799 178.740 177.300 -0.600 0.000 1.146 65 P CA 1.622 63.849 63.100 -1.455 0.000 0.808 65 P CB -0.350 30.056 31.700 -2.155 0.000 0.779 66 G N -1.924 106.703 108.800 -0.288 0.000 2.920 66 G HA2 0.273 4.143 3.960 -0.150 0.000 0.208 66 G HA3 0.273 4.143 3.960 -0.150 0.000 0.208 66 G C 1.023 176.040 174.900 0.196 0.000 1.159 66 G CA 0.487 45.708 45.100 0.202 0.000 0.784 66 G HN 0.408 nan 8.290 nan 0.000 0.535 67 G N -1.689 107.178 108.800 0.111 0.000 2.227 67 G HA2 0.305 4.175 3.960 -0.150 0.000 0.168 67 G HA3 0.305 4.175 3.960 -0.150 0.000 0.168 67 G C 0.846 175.877 174.900 0.217 0.000 1.006 67 G CA 0.553 45.772 45.100 0.199 0.000 0.684 67 G HN 1.751 nan 8.290 nan 0.000 0.489 68 G N 0.248 109.142 108.800 0.157 0.000 2.324 68 G HA2 0.054 3.924 3.960 -0.150 0.000 0.292 68 G HA3 0.054 3.924 3.960 -0.150 0.000 0.292 68 G C 0.512 175.509 174.900 0.162 0.000 1.079 68 G CA 1.005 46.186 45.100 0.135 0.000 1.026 68 G HN 1.833 nan 8.290 nan 0.000 0.506 69 Q N -0.864 119.054 119.800 0.196 0.000 2.475 69 Q HA -0.189 4.061 4.340 -0.150 0.000 0.280 69 Q C 0.465 176.641 176.000 0.294 0.000 1.234 69 Q CA 0.890 56.858 55.803 0.275 0.000 0.873 69 Q CB -0.991 27.867 28.738 0.200 0.000 1.256 69 Q HN 0.923 nan 8.270 nan 0.000 0.475 70 D N -2.799 117.781 120.400 0.301 0.000 2.775 70 D HA -0.133 4.417 4.640 -0.150 0.000 0.235 70 D C 0.546 176.969 176.300 0.204 0.000 1.120 70 D CA 1.407 55.566 54.000 0.265 0.000 0.708 70 D CB -1.520 39.468 40.800 0.314 0.000 1.084 70 D HN 0.642 nan 8.370 nan 0.000 0.434 71 G N -0.415 108.516 108.800 0.217 0.000 2.474 71 G HA2 0.276 4.146 3.960 -0.150 0.000 0.233 71 G HA3 0.276 4.146 3.960 -0.150 0.000 0.233 71 G C 1.303 176.282 174.900 0.131 0.000 1.278 71 G CA -0.274 44.947 45.100 0.201 0.000 0.861 71 G HN 0.297 nan 8.290 nan 0.000 0.567 72 L N 0.572 121.767 121.223 -0.047 0.000 2.433 72 L HA 0.309 4.559 4.340 -0.150 0.000 0.200 72 L C 0.268 176.970 176.870 -0.280 0.000 1.059 72 L CA 0.056 54.680 54.840 -0.360 0.000 0.835 72 L CB -0.012 41.505 42.059 -0.903 0.000 1.076 72 L HN 0.362 nan 8.230 nan 0.000 0.481 73 F N -0.743 119.378 119.950 0.286 0.000 2.397 73 F HA 0.392 4.829 4.527 -0.151 0.000 0.331 73 F C 0.228 176.386 175.800 0.596 0.000 1.090 73 F CA -0.925 57.278 58.000 0.338 0.000 1.065 73 F CB 0.508 39.719 39.000 0.352 0.000 1.184 73 F HN -0.282 nan 8.300 nan 0.000 0.499 74 F N 0.446 120.675 119.950 0.465 0.000 2.370 74 F HA 0.588 5.025 4.527 -0.151 0.000 0.319 74 F C 0.547 176.569 175.800 0.369 0.000 1.129 74 F CA -0.914 57.306 58.000 0.367 0.000 1.109 74 F CB 1.456 40.627 39.000 0.285 0.000 1.262 74 F HN 0.252 nan 8.300 nan 0.000 0.534 75 T N 1.075 115.844 114.554 0.359 0.000 2.956 75 T HA 0.347 4.607 4.350 -0.150 0.000 0.312 75 T C -1.298 173.460 174.700 0.097 0.000 1.151 75 T CA -0.844 61.391 62.100 0.223 0.000 1.024 75 T CB 1.576 70.576 68.868 0.221 0.000 1.140 75 T HN 0.518 nan 8.240 nan 0.000 0.473 76 D N 0.466 120.900 120.400 0.057 0.000 2.423 76 D HA 0.290 4.840 4.640 -0.150 0.000 0.255 76 D C 1.531 177.765 176.300 -0.110 0.000 1.174 76 D CA -0.383 53.612 54.000 -0.007 0.000 1.008 76 D CB 0.447 41.254 40.800 0.011 0.000 1.101 76 D HN 0.363 nan 8.370 nan 0.000 0.516 77 S N -1.009 114.615 115.700 -0.126 0.000 2.465 77 S HA -0.068 4.312 4.470 -0.150 0.000 0.241 77 S C 1.698 176.054 174.600 -0.407 0.000 1.000 77 S CA 0.548 58.621 58.200 -0.212 0.000 0.964 77 S CB -0.929 62.201 63.200 -0.116 0.000 0.763 77 S HN 0.707 nan 8.310 nan 0.000 0.512 78 G N -0.766 107.865 108.800 -0.282 0.000 3.448 78 G HA2 0.450 4.320 3.960 -0.150 0.000 0.261 78 G HA3 0.450 4.320 3.960 -0.150 0.000 0.261 78 G C 0.135 174.975 174.900 -0.101 0.000 1.173 78 G CA -0.543 44.428 45.100 -0.215 0.000 0.835 78 G HN 0.402 nan 8.290 nan 0.000 0.534 79 F N -1.073 118.861 119.950 -0.027 0.000 2.935 79 F HA -0.205 4.233 4.527 -0.148 0.000 0.317 79 F C 1.140 176.834 175.800 -0.177 0.000 0.699 79 F CA 0.527 58.478 58.000 -0.082 0.000 1.127 79 F CB -1.771 37.174 39.000 -0.092 0.000 1.491 79 F HN 0.125 nan 8.300 nan 0.000 0.337 80 K N 0.332 120.727 120.400 -0.009 0.000 2.218 80 K HA 0.429 4.659 4.320 -0.150 0.000 0.276 80 K C 0.084 176.673 176.600 -0.019 0.000 1.022 80 K CA -0.649 55.594 56.287 -0.074 0.000 0.946 80 K CB 0.363 32.873 32.500 0.016 0.000 1.000 80 K HN -0.110 nan 8.250 nan 0.000 0.468 81 F N 3.547 123.578 119.950 0.136 0.000 2.572 81 F HA 0.123 4.559 4.527 -0.151 0.000 0.370 81 F C 0.835 176.715 175.800 0.133 0.000 1.103 81 F CA -0.211 57.873 58.000 0.140 0.000 1.286 81 F CB -0.124 38.911 39.000 0.059 0.000 1.105 81 F HN 0.327 nan 8.300 nan 0.000 0.583 82 I N -0.646 120.159 120.570 0.392 0.000 3.145 82 I HA 0.605 4.685 4.170 -0.150 0.000 0.313 82 I C -0.890 175.390 176.117 0.273 0.000 1.122 82 I CA -1.434 60.035 61.300 0.280 0.000 0.987 82 I CB 2.132 40.279 38.000 0.245 0.000 1.236 82 I HN 0.311 nan 8.210 nan 0.000 0.453 83 K N 1.017 121.525 120.400 0.181 0.000 2.126 83 K HA 0.616 4.846 4.320 -0.150 0.000 0.257 83 K C 0.607 177.268 176.600 0.101 0.000 1.007 83 K CA 0.176 56.528 56.287 0.108 0.000 0.928 83 K CB 1.039 33.572 32.500 0.055 0.000 1.013 83 K HN 1.071 nan 8.250 nan 0.000 0.473 84 G N 0.179 108.950 108.800 -0.048 0.000 2.255 84 G HA2 -0.172 3.698 3.960 -0.150 0.000 0.196 84 G HA3 -0.172 3.698 3.960 -0.150 0.000 0.196 84 G C 0.464 175.031 174.900 -0.555 0.000 0.998 84 G CA -0.298 44.723 45.100 -0.131 0.000 0.656 84 G HN 0.842 nan 8.290 nan 0.000 0.490 85 G N -0.254 108.022 108.800 -0.873 0.000 2.508 85 G HA2 0.636 4.506 3.960 -0.150 0.000 0.278 85 G HA3 0.636 4.506 3.960 -0.150 0.000 0.278 85 G C 1.509 175.716 174.900 -1.154 0.000 1.389 85 G CA 0.965 45.171 45.100 -1.490 0.000 1.050 85 G HN 1.222 nan 8.290 nan 0.000 0.522 86 A N -1.192 121.087 122.820 -0.901 0.000 1.986 86 A HA 0.389 4.619 4.320 -0.150 0.000 0.220 86 A C 1.405 178.573 177.584 -0.694 0.000 1.171 86 A CA 2.351 53.800 52.037 -0.980 0.000 0.640 86 A CB -0.547 18.275 19.000 -0.296 0.000 0.811 86 A HN 1.828 nan 8.150 nan 0.000 0.451 87 A N -1.394 121.131 122.820 -0.491 0.000 2.594 87 A HA 0.632 4.862 4.320 -0.150 0.000 0.291 87 A C -1.897 175.661 177.584 -0.044 0.000 1.105 87 A CA -0.681 51.158 52.037 -0.330 0.000 0.694 87 A CB 1.009 19.751 19.000 -0.430 0.000 1.291 87 A HN 0.080 nan 8.150 nan 0.000 0.410 88 D N -0.225 120.201 120.400 0.043 0.000 2.457 88 D HA 0.562 5.112 4.640 -0.150 0.000 0.240 88 D C -1.255 175.077 176.300 0.053 0.000 1.041 88 D CA -0.125 53.933 54.000 0.097 0.000 0.861 88 D CB 2.181 42.966 40.800 -0.026 0.000 1.394 88 D HN 0.382 nan 8.370 nan 0.000 0.473 89 V N 0.447 120.246 119.914 -0.192 0.000 2.680 89 V HA 0.849 4.879 4.120 -0.150 0.000 0.309 89 V C -1.317 174.610 176.094 -0.277 0.000 1.052 89 V CA -0.444 61.606 62.300 -0.417 0.000 0.908 89 V CB 1.605 32.783 31.823 -1.075 0.000 1.001 89 V HN 0.715 nan 8.190 nan 0.000 0.431 90 A N 6.623 129.307 122.820 -0.226 0.000 2.422 90 A HA 0.873 5.103 4.320 -0.150 0.000 0.302 90 A C -1.415 176.091 177.584 -0.130 0.000 1.041 90 A CA -0.625 51.331 52.037 -0.135 0.000 0.708 90 A CB 1.451 20.398 19.000 -0.090 0.000 1.257 90 A HN 0.827 nan 8.150 nan 0.000 0.414 91 L N 1.026 122.204 121.223 -0.075 0.000 2.331 91 L HA 0.594 4.844 4.340 -0.150 0.000 0.275 91 L C -0.757 176.099 176.870 -0.023 0.000 1.022 91 L CA -0.673 54.141 54.840 -0.044 0.000 0.812 91 L CB 2.001 44.052 42.059 -0.013 0.000 1.257 91 L HN 0.780 nan 8.230 nan 0.000 0.435 92 D N 0.327 120.723 120.400 -0.008 0.000 2.542 92 D HA 0.245 4.795 4.640 -0.150 0.000 0.252 92 D C 0.446 176.749 176.300 0.005 0.000 1.222 92 D CA -0.455 53.541 54.000 -0.006 0.000 0.895 92 D CB 1.416 42.207 40.800 -0.014 0.000 1.207 92 D HN 0.332 nan 8.370 nan 0.000 0.558 93 K N 1.481 121.880 120.400 -0.002 0.000 2.026 93 K HA -0.105 4.125 4.320 -0.150 0.000 0.208 93 K C 1.330 177.928 176.600 -0.004 0.000 1.048 93 K CA 0.948 57.231 56.287 -0.007 0.000 0.929 93 K CB 0.225 32.717 32.500 -0.013 0.000 0.713 93 K HN 0.414 nan 8.250 nan 0.000 0.439 94 E N 0.311 120.507 120.200 -0.005 0.000 2.158 94 E HA -0.080 4.180 4.350 -0.150 0.000 0.191 94 E C 2.024 178.622 176.600 -0.003 0.000 0.982 94 E CA 1.276 57.672 56.400 -0.007 0.000 0.823 94 E CB 0.103 29.798 29.700 -0.009 0.000 0.766 94 E HN 0.328 nan 8.360 nan 0.000 0.468 95 S N 0.111 115.811 115.700 -0.000 0.000 2.501 95 S HA 0.038 4.418 4.470 -0.150 0.000 0.220 95 S C 0.585 175.196 174.600 0.019 0.000 0.997 95 S CA -0.036 58.163 58.200 -0.001 0.000 0.919 95 S CB -0.036 63.155 63.200 -0.015 0.000 0.778 95 S HN 0.117 nan 8.310 nan 0.000 0.523 96 K N 1.727 122.155 120.400 0.046 0.000 3.239 96 K HA -0.121 4.109 4.320 -0.150 0.000 0.270 96 K C -0.413 176.320 176.600 0.221 0.000 1.049 96 K CA 0.840 57.200 56.287 0.123 0.000 0.769 96 K CB -2.675 29.890 32.500 0.110 0.000 1.305 96 K HN 0.780 nan 8.250 nan 0.000 0.469 97 T N -2.743 111.903 114.554 0.153 0.000 2.906 97 T HA 0.787 5.047 4.350 -0.150 0.000 0.295 97 T C -0.550 174.192 174.700 0.069 0.000 1.061 97 T CA -0.499 61.624 62.100 0.039 0.000 1.000 97 T CB 2.428 71.254 68.868 -0.070 0.000 1.103 97 T HN 0.340 nan 8.240 nan 0.000 0.486 98 A N 1.696 124.485 122.820 -0.051 0.000 2.331 98 A HA 0.748 4.978 4.320 -0.150 0.000 0.320 98 A C -0.039 177.417 177.584 -0.214 0.000 1.138 98 A CA -0.838 51.109 52.037 -0.150 0.000 0.790 98 A CB 1.082 19.909 19.000 -0.290 0.000 1.206 98 A HN 0.878 nan 8.150 nan 0.000 0.470 99 T N 2.836 117.270 114.554 -0.200 0.000 2.791 99 T HA 0.531 4.791 4.350 -0.150 0.000 0.288 99 T C -0.527 174.067 174.700 -0.176 0.000 0.999 99 T CA 0.073 62.075 62.100 -0.162 0.000 0.952 99 T CB 0.323 69.120 68.868 -0.117 0.000 0.938 99 T HN 0.385 nan 8.240 nan 0.000 0.444 100 I N 3.151 123.625 120.570 -0.161 0.000 2.339 100 I HA 0.347 4.427 4.170 -0.150 0.000 0.290 100 I C 0.369 176.407 176.117 -0.131 0.000 0.994 100 I CA -0.227 60.985 61.300 -0.147 0.000 1.191 100 I CB 1.690 39.527 38.000 -0.273 0.000 1.343 100 I HN 0.523 nan 8.210 nan 0.000 0.458 101 T N 7.057 121.552 114.554 -0.100 0.000 2.791 101 T HA 0.576 4.836 4.350 -0.150 0.000 0.288 101 T C -0.007 174.602 174.700 -0.151 0.000 0.999 101 T CA -0.581 61.453 62.100 -0.110 0.000 0.952 101 T CB 0.474 69.286 68.868 -0.093 0.000 0.938 101 T HN 0.227 nan 8.240 nan 0.000 0.444 102 L N 2.792 123.912 121.223 -0.171 0.000 2.436 102 L HA 0.452 4.702 4.340 -0.150 0.000 0.265 102 L C 1.135 177.865 176.870 -0.233 0.000 1.168 102 L CA -0.942 53.762 54.840 -0.227 0.000 0.815 102 L CB 0.471 42.416 42.059 -0.191 0.000 1.109 102 L HN 0.403 nan 8.230 nan 0.000 0.462 103 R N 1.372 121.674 120.500 -0.331 0.000 2.679 103 R HA 0.012 4.262 4.340 -0.150 0.000 0.268 103 R C 0.941 177.115 176.300 -0.210 0.000 1.044 103 R CA -0.159 55.749 56.100 -0.319 0.000 1.105 103 R CB 0.553 30.549 30.300 -0.506 0.000 0.989 103 R HN 0.521 nan 8.270 nan 0.000 0.447 104 K N 1.264 121.575 120.400 -0.149 0.000 2.147 104 K HA -0.138 4.092 4.320 -0.150 0.000 0.205 104 K C 0.676 177.232 176.600 -0.074 0.000 1.049 104 K CA 1.533 57.764 56.287 -0.094 0.000 0.936 104 K CB 0.105 32.565 32.500 -0.067 0.000 0.722 104 K HN 0.652 nan 8.250 nan 0.000 0.446 105 D N 0.552 120.907 120.400 -0.076 0.000 2.525 105 D HA -0.007 4.543 4.640 -0.150 0.000 0.229 105 D C -0.067 176.223 176.300 -0.016 0.000 1.202 105 D CA -0.354 53.632 54.000 -0.024 0.000 0.828 105 D CB -0.179 40.630 40.800 0.015 0.000 1.008 105 D HN -0.053 nan 8.370 nan 0.000 0.493 106 L N 1.020 122.179 121.223 -0.106 0.000 2.361 106 L HA 0.281 4.531 4.340 -0.150 0.000 0.278 106 L C -0.333 176.465 176.870 -0.121 0.000 1.113 106 L CA 0.383 55.145 54.840 -0.131 0.000 0.849 106 L CB 0.209 42.100 42.059 -0.280 0.000 1.155 106 L HN -0.113 nan 8.230 nan 0.000 0.452 107 K N 3.732 124.094 120.400 -0.063 0.000 2.443 107 K HA 0.388 4.618 4.320 -0.150 0.000 0.251 107 K C -1.177 175.334 176.600 -0.149 0.000 0.972 107 K CA -0.683 55.549 56.287 -0.092 0.000 0.833 107 K CB 1.434 33.949 32.500 0.025 0.000 1.317 107 K HN 0.465 nan 8.250 nan 0.000 0.441 108 W N 0.306 121.606 121.300 -0.000 0.000 2.030 108 W HA 0.011 4.581 4.660 -0.151 0.000 0.360 108 W C 1.652 178.160 176.519 -0.017 0.000 1.370 108 W CA -0.146 57.192 57.345 -0.012 0.000 1.433 108 W CB 0.478 29.890 29.460 -0.080 0.000 1.204 108 W HN 0.673 nan 8.180 nan 0.000 0.649 109 S N -0.500 115.385 115.700 0.308 0.000 2.603 109 S HA -0.178 4.202 4.470 -0.150 0.000 0.229 109 S C 0.812 175.539 174.600 0.212 0.000 0.972 109 S CA 1.155 59.518 58.200 0.270 0.000 0.935 109 S CB -0.461 62.836 63.200 0.161 0.000 0.769 109 S HN 0.603 nan 8.310 nan 0.000 0.536 110 D N -0.486 119.900 120.400 -0.023 0.000 2.398 110 D HA 0.273 4.823 4.640 -0.150 0.000 0.210 110 D C 1.391 177.399 176.300 -0.487 0.000 1.094 110 D CA 0.557 54.477 54.000 -0.134 0.000 0.839 110 D CB -0.230 40.480 40.800 -0.150 0.000 0.963 110 D HN 0.497 nan 8.370 nan 0.000 0.506 111 G N 0.635 108.818 108.800 -1.030 0.000 2.232 111 G HA2 -0.281 3.589 3.960 -0.150 0.000 0.226 111 G HA3 -0.281 3.589 3.960 -0.150 0.000 0.226 111 G C 0.482 175.128 174.900 -0.424 0.000 0.996 111 G CA 0.286 44.611 45.100 -1.291 0.000 0.626 111 G HN 0.800 nan 8.290 nan 0.000 0.509 112 S N 0.264 115.853 115.700 -0.185 0.000 2.584 112 S HA 0.529 4.909 4.470 -0.150 0.000 0.270 112 S C 0.101 174.765 174.600 0.106 0.000 1.346 112 S CA 0.385 58.585 58.200 -0.000 0.000 1.018 112 S CB 1.992 65.221 63.200 0.049 0.000 0.899 112 S HN 0.547 nan 8.310 nan 0.000 0.542 113 E N 0.304 120.568 120.200 0.107 0.000 2.331 113 E HA 0.382 4.642 4.350 -0.150 0.000 0.272 113 E C -1.062 175.633 176.600 0.158 0.000 1.036 113 E CA -0.505 55.941 56.400 0.077 0.000 0.864 113 E CB 1.028 30.751 29.700 0.038 0.000 1.035 113 E HN 0.509 nan 8.360 nan 0.000 0.408 114 V N 5.016 124.915 119.914 -0.024 0.000 2.408 114 V HA 0.291 4.321 4.120 -0.150 0.000 0.267 114 V C 0.499 176.610 176.094 0.029 0.000 1.047 114 V CA -0.079 62.196 62.300 -0.042 0.000 0.937 114 V CB 0.491 32.073 31.823 -0.401 0.000 0.999 114 V HN 0.879 nan 8.190 nan 0.000 0.472 115 T N 2.040 116.670 114.554 0.126 0.000 2.905 115 T HA 0.680 4.940 4.350 -0.150 0.000 0.283 115 T C 1.246 175.998 174.700 0.086 0.000 1.031 115 T CA -0.066 62.073 62.100 0.065 0.000 1.002 115 T CB 1.919 70.811 68.868 0.039 0.000 1.200 115 T HN 0.553 nan 8.240 nan 0.000 0.560 116 A N 0.413 123.254 122.820 0.034 0.000 1.972 116 A HA -0.037 4.193 4.320 -0.150 0.000 0.219 116 A C 2.196 179.854 177.584 0.124 0.000 1.169 116 A CA 2.116 54.222 52.037 0.115 0.000 0.635 116 A CB -1.012 18.058 19.000 0.117 0.000 0.810 116 A HN 0.846 nan 8.150 nan 0.000 0.446 117 K N 0.515 120.844 120.400 -0.117 0.000 2.147 117 K HA -0.145 4.085 4.320 -0.150 0.000 0.205 117 K C 1.215 177.889 176.600 0.124 0.000 1.049 117 K CA 1.807 58.015 56.287 -0.131 0.000 0.936 117 K CB -0.335 32.007 32.500 -0.263 0.000 0.722 117 K HN 0.426 nan 8.250 nan 0.000 0.446 118 D N -0.754 119.789 120.400 0.238 0.000 2.144 118 D HA -0.185 4.365 4.640 -0.150 0.000 0.199 118 D C 1.660 178.235 176.300 0.458 0.000 0.984 118 D CA 1.085 55.329 54.000 0.406 0.000 0.834 118 D CB -0.271 40.846 40.800 0.529 0.000 0.955 118 D HN 0.297 nan 8.370 nan 0.000 0.465 119 Y N 1.617 122.089 120.300 0.286 0.000 2.220 119 Y HA -0.107 4.355 4.550 -0.147 0.000 0.291 119 Y C 2.177 178.313 175.900 0.393 0.000 1.129 119 Y CA 1.260 59.540 58.100 0.299 0.000 1.161 119 Y CB 0.059 38.671 38.460 0.255 0.000 0.997 119 Y HN -0.170 nan 8.280 nan 0.000 0.522 120 E N -0.275 120.138 120.200 0.354 0.000 2.106 120 E HA -0.233 4.027 4.350 -0.150 0.000 0.192 120 E C 2.075 178.820 176.600 0.241 0.000 0.984 120 E CA 1.072 57.635 56.400 0.272 0.000 0.806 120 E CB -0.590 29.346 29.700 0.393 0.000 0.750 120 E HN 0.507 nan 8.360 nan 0.000 0.458 121 F N 1.765 121.762 119.950 0.078 0.000 2.216 121 F HA -0.158 4.281 4.527 -0.147 0.000 0.300 121 F C 2.213 178.025 175.800 0.020 0.000 1.085 121 F CA 1.707 59.731 58.000 0.040 0.000 1.326 121 F CB -0.485 38.563 39.000 0.079 0.000 1.027 121 F HN -0.035 nan 8.300 nan 0.000 0.497 122 T N -0.744 113.806 114.554 -0.007 0.000 2.746 122 T HA -0.250 4.010 4.350 -0.150 0.000 0.267 122 T C 1.682 176.221 174.700 -0.268 0.000 1.039 122 T CA 1.898 63.889 62.100 -0.183 0.000 1.142 122 T CB -0.703 68.066 68.868 -0.165 0.000 0.866 122 T HN 0.324 nan 8.240 nan 0.000 0.444 123 Y N 1.587 121.776 120.300 -0.186 0.000 2.293 123 Y HA -0.049 4.410 4.550 -0.153 0.000 0.291 123 Y C 2.551 178.416 175.900 -0.057 0.000 1.137 123 Y CA 0.858 58.889 58.100 -0.115 0.000 1.202 123 Y CB -0.242 38.141 38.460 -0.129 0.000 0.990 123 Y HN 0.335 nan 8.280 nan 0.000 0.537 124 E N -0.706 119.501 120.200 0.012 0.000 2.152 124 E HA -0.151 4.109 4.350 -0.150 0.000 0.192 124 E C 2.127 178.617 176.600 -0.184 0.000 0.983 124 E CA 1.618 58.053 56.400 0.057 0.000 0.818 124 E CB -0.245 29.498 29.700 0.072 0.000 0.758 124 E HN 0.547 nan 8.360 nan 0.000 0.467 125 T N -0.990 113.204 114.554 -0.601 0.000 3.007 125 T HA -0.045 4.215 4.350 -0.150 0.000 0.270 125 T C 1.788 176.348 174.700 -0.232 0.000 1.107 125 T CA 0.705 62.330 62.100 -0.792 0.000 1.118 125 T CB -0.099 68.329 68.868 -0.734 0.000 0.889 125 T HN 0.079 nan 8.240 nan 0.000 0.506 126 I N 0.331 120.866 120.570 -0.058 0.000 3.300 126 I HA 0.310 4.390 4.170 -0.150 0.000 0.279 126 I C 2.977 179.244 176.117 0.250 0.000 1.172 126 I CA 0.516 61.869 61.300 0.088 0.000 1.431 126 I CB -0.312 37.712 38.000 0.041 0.000 1.240 126 I HN 0.234 nan 8.210 nan 0.000 0.453 127 A N 0.647 123.664 122.820 0.329 0.000 1.897 127 A HA -0.114 4.116 4.320 -0.150 0.000 0.215 127 A C 1.270 179.055 177.584 0.335 0.000 1.181 127 A CA 1.089 53.371 52.037 0.408 0.000 0.620 127 A CB -0.642 18.720 19.000 0.603 0.000 0.821 127 A HN 0.401 nan 8.150 nan 0.000 0.443 128 N N 0.916 119.827 118.700 0.352 0.000 2.416 128 N HA 0.152 4.802 4.740 -0.150 0.000 0.265 128 N C -1.732 173.885 175.510 0.177 0.000 1.195 128 N CA -1.961 51.190 53.050 0.169 0.000 0.943 128 N CB 1.007 39.709 38.487 0.359 0.000 1.115 128 N HN 0.107 nan 8.380 nan 0.000 0.481 129 P HA -0.090 nan 4.420 nan 0.000 0.228 129 P C 0.535 177.836 177.300 0.002 0.000 1.151 129 P CA 0.605 63.713 63.100 0.014 0.000 0.770 129 P CB 0.151 31.779 31.700 -0.119 0.000 0.786 130 A N -1.192 121.590 122.820 -0.063 0.000 2.121 130 A HA -0.134 4.096 4.320 -0.150 0.000 0.218 130 A C 1.694 179.165 177.584 -0.189 0.000 1.154 130 A CA 0.843 52.785 52.037 -0.158 0.000 0.679 130 A CB -1.417 17.432 19.000 -0.251 0.000 0.795 130 A HN 0.143 nan 8.150 nan 0.000 0.458 131 Y N -0.872 119.438 120.300 0.017 0.000 2.519 131 Y HA 0.298 4.756 4.550 -0.153 0.000 0.287 131 Y C 1.860 177.774 175.900 0.023 0.000 1.128 131 Y CA 0.351 58.465 58.100 0.023 0.000 1.282 131 Y CB -0.071 38.397 38.460 0.013 0.000 1.027 131 Y HN 0.420 nan 8.280 nan 0.000 0.551 132 G N 0.845 109.739 108.800 0.157 0.000 2.225 132 G HA2 -0.282 3.588 3.960 -0.150 0.000 0.264 132 G HA3 -0.282 3.588 3.960 -0.150 0.000 0.264 132 G C 0.131 175.100 174.900 0.116 0.000 1.060 132 G CA 0.357 45.521 45.100 0.107 0.000 0.833 132 G HN 0.359 nan 8.290 nan 0.000 0.498 133 S N -0.756 115.029 115.700 0.142 0.000 2.580 133 S HA 0.476 4.856 4.470 -0.150 0.000 0.274 133 S C 0.969 175.648 174.600 0.131 0.000 1.329 133 S CA 0.042 58.315 58.200 0.121 0.000 1.036 133 S CB 0.664 63.928 63.200 0.107 0.000 0.919 133 S HN 0.238 nan 8.310 nan 0.000 0.515 134 D N 3.028 123.506 120.400 0.130 0.000 2.363 134 D HA 0.135 4.685 4.640 -0.150 0.000 0.214 134 D C 0.703 177.066 176.300 0.105 0.000 1.093 134 D CA 0.096 54.192 54.000 0.161 0.000 0.837 134 D CB 0.245 41.172 40.800 0.212 0.000 0.948 134 D HN 0.508 nan 8.370 nan 0.000 0.507 135 R N 0.143 120.647 120.500 0.006 0.000 2.466 135 R HA 0.076 4.326 4.340 -0.150 0.000 0.279 135 R C 0.475 176.678 176.300 -0.161 0.000 0.976 135 R CA -0.406 55.557 56.100 -0.228 0.000 1.081 135 R CB 0.489 30.672 30.300 -0.194 0.000 1.215 135 R HN 0.194 nan 8.270 nan 0.000 0.546 136 W N 1.599 122.788 121.300 -0.185 0.000 2.190 136 W HA 0.133 4.710 4.660 -0.140 0.000 0.330 136 W C -0.590 175.810 176.519 -0.198 0.000 1.299 136 W CA 1.000 58.227 57.345 -0.197 0.000 1.215 136 W CB 1.159 30.499 29.460 -0.200 0.000 1.147 136 W HN -0.145 nan 8.180 nan 0.000 0.563 137 T N 3.933 117.779 114.554 -1.181 0.000 2.868 137 T HA 0.072 4.332 4.350 -0.150 0.000 0.306 137 T C 0.642 174.791 174.700 -0.919 0.000 1.224 137 T CA -0.586 61.024 62.100 -0.818 0.000 1.012 137 T CB 1.439 69.946 68.868 -0.602 0.000 1.221 137 T HN 0.482 nan 8.240 nan 0.000 0.499 138 D N 1.314 121.433 120.400 -0.468 0.000 2.218 138 D HA -0.064 4.487 4.640 -0.150 0.000 0.204 138 D C 1.881 178.013 176.300 -0.280 0.000 0.976 138 D CA 1.165 54.999 54.000 -0.277 0.000 0.853 138 D CB 0.210 40.939 40.800 -0.119 0.000 0.939 138 D HN 0.468 nan 8.370 nan 0.000 0.481 139 S N 0.688 116.128 115.700 -0.435 0.000 2.368 139 S HA -0.133 4.247 4.470 -0.150 0.000 0.225 139 S C 1.960 176.403 174.600 -0.262 0.000 1.030 139 S CA 0.517 58.397 58.200 -0.532 0.000 0.999 139 S CB -0.105 62.481 63.200 -1.023 0.000 0.844 139 S HN 0.139 nan 8.310 nan 0.000 0.459 140 L N 1.504 122.458 121.223 -0.448 0.000 2.201 140 L HA 0.077 4.327 4.340 -0.150 0.000 0.212 140 L C 2.453 179.203 176.870 -0.200 0.000 1.105 140 L CA 1.157 55.791 54.840 -0.344 0.000 0.775 140 L CB -1.014 40.649 42.059 -0.660 0.000 0.913 140 L HN 0.312 nan 8.230 nan 0.000 0.440 141 A N -0.781 121.876 122.820 -0.271 0.000 2.125 141 A HA -0.216 4.014 4.320 -0.150 0.000 0.219 141 A C 2.085 179.753 177.584 0.139 0.000 1.156 141 A CA 1.509 53.589 52.037 0.071 0.000 0.671 141 A CB -0.769 18.307 19.000 0.126 0.000 0.794 141 A HN 0.504 nan 8.150 nan 0.000 0.459 142 N N -0.205 118.586 118.700 0.152 0.000 2.459 142 N HA 0.010 4.660 4.740 -0.150 0.000 0.181 142 N C 0.216 175.891 175.510 0.274 0.000 1.046 142 N CA 0.291 53.474 53.050 0.222 0.000 0.904 142 N CB -0.413 38.245 38.487 0.286 0.000 0.964 142 N HN 0.504 nan 8.380 nan 0.000 0.444 143 I N 1.115 121.834 120.570 0.249 0.000 2.471 143 I HA 0.028 4.108 4.170 -0.150 0.000 0.286 143 I C 0.027 176.183 176.117 0.065 0.000 1.079 143 I CA -0.650 60.725 61.300 0.125 0.000 1.398 143 I CB 1.204 39.239 38.000 0.059 0.000 1.403 143 I HN -0.219 nan 8.210 nan 0.000 0.530 144 V N 6.964 126.875 119.914 -0.005 0.000 2.509 144 V HA 0.092 4.122 4.120 -0.150 0.000 0.297 144 V C 1.317 177.412 176.094 0.001 0.000 1.014 144 V CA 1.309 63.611 62.300 0.002 0.000 1.127 144 V CB 0.095 31.898 31.823 -0.034 0.000 0.925 144 V HN 1.183 nan 8.190 nan 0.000 0.480 145 G N 3.929 112.760 108.800 0.052 0.000 2.179 145 G HA2 -0.277 3.593 3.960 -0.150 0.000 0.260 145 G HA3 -0.277 3.593 3.960 -0.150 0.000 0.260 145 G C 0.541 175.520 174.900 0.131 0.000 0.977 145 G CA 0.456 45.597 45.100 0.068 0.000 0.641 145 G HN 0.706 nan 8.290 nan 0.000 0.533 146 L N 1.199 122.523 121.223 0.169 0.000 2.131 146 L HA 0.291 4.541 4.340 -0.150 0.000 0.206 146 L C 2.717 179.835 176.870 0.412 0.000 1.087 146 L CA 2.880 57.898 54.840 0.296 0.000 0.767 146 L CB -0.605 41.642 42.059 0.313 0.000 0.917 146 L HN 0.208 nan 8.230 nan 0.000 0.441 147 S N -0.223 115.707 115.700 0.382 0.000 2.370 147 S HA -0.188 4.192 4.470 -0.150 0.000 0.226 147 S C 1.564 176.277 174.600 0.188 0.000 1.033 147 S CA 1.468 59.875 58.200 0.343 0.000 1.011 147 S CB -0.399 62.984 63.200 0.305 0.000 0.852 147 S HN 0.516 nan 8.310 nan 0.000 0.457 148 D N -0.139 120.358 120.400 0.161 0.000 2.144 148 D HA -0.078 4.472 4.640 -0.150 0.000 0.199 148 D C 1.587 177.949 176.300 0.104 0.000 0.984 148 D CA 0.862 54.923 54.000 0.101 0.000 0.834 148 D CB -0.298 40.558 40.800 0.093 0.000 0.955 148 D HN 0.500 nan 8.370 nan 0.000 0.465 149 Y N 0.485 120.814 120.300 0.050 0.000 2.242 149 Y HA -0.214 4.250 4.550 -0.143 0.000 0.291 149 Y C 2.390 178.299 175.900 0.015 0.000 1.137 149 Y CA 1.738 59.864 58.100 0.043 0.000 1.181 149 Y CB -0.346 38.159 38.460 0.076 0.000 0.989 149 Y HN 0.046 nan 8.280 nan 0.000 0.527 150 H N -0.293 118.704 119.070 -0.121 0.000 2.387 150 H HA -0.113 4.353 4.556 -0.151 0.000 0.299 150 H C 2.109 177.206 175.328 -0.384 0.000 1.090 150 H CA 2.350 58.161 56.048 -0.396 0.000 1.332 150 H CB -0.465 28.811 29.762 -0.810 0.000 1.386 150 H HN 0.415 nan 8.280 nan 0.000 0.516 151 T N -3.892 110.441 114.554 -0.369 0.000 3.088 151 T HA 0.195 4.455 4.350 -0.150 0.000 0.259 151 T C 1.775 176.313 174.700 -0.269 0.000 1.122 151 T CA 0.665 62.552 62.100 -0.354 0.000 1.095 151 T CB -0.181 68.572 68.868 -0.192 0.000 0.930 151 T HN 0.597 nan 8.240 nan 0.000 0.508 152 G N 1.552 110.201 108.800 -0.250 0.000 2.157 152 G HA2 -0.285 3.585 3.960 -0.150 0.000 0.239 152 G HA3 -0.285 3.585 3.960 -0.150 0.000 0.239 152 G C 0.638 175.474 174.900 -0.107 0.000 0.982 152 G CA 0.413 45.390 45.100 -0.205 0.000 0.650 152 G HN 0.585 nan 8.290 nan 0.000 0.527 153 K N 0.264 120.622 120.400 -0.071 0.000 2.365 153 K HA 0.454 4.684 4.320 -0.150 0.000 0.199 153 K C 1.186 177.792 176.600 0.010 0.000 1.045 153 K CA 1.259 57.531 56.287 -0.025 0.000 0.962 153 K CB -0.119 32.374 32.500 -0.012 0.000 0.759 153 K HN 0.865 nan 8.250 nan 0.000 0.469 154 A N -0.080 122.762 122.820 0.037 0.000 2.469 154 A HA 0.390 4.620 4.320 -0.150 0.000 0.299 154 A C -0.101 177.567 177.584 0.140 0.000 1.098 154 A CA -0.786 51.306 52.037 0.091 0.000 0.737 154 A CB 1.403 20.479 19.000 0.127 0.000 1.312 154 A HN -0.049 nan 8.150 nan 0.000 0.414 155 K N -0.054 120.435 120.400 0.148 0.000 2.262 155 K HA 0.094 4.324 4.320 -0.150 0.000 0.200 155 K C 0.693 177.469 176.600 0.293 0.000 1.049 155 K CA 1.742 58.137 56.287 0.181 0.000 0.979 155 K CB 0.111 32.678 32.500 0.111 0.000 0.773 155 K HN 0.942 nan 8.250 nan 0.000 0.474 156 T N -2.257 112.429 114.554 0.220 0.000 2.831 156 T HA 0.587 4.847 4.350 -0.150 0.000 0.287 156 T C -0.005 174.673 174.700 -0.037 0.000 1.070 156 T CA -0.849 61.290 62.100 0.066 0.000 1.010 156 T CB 1.446 70.327 68.868 0.022 0.000 1.264 156 T HN -0.095 nan 8.240 nan 0.000 0.532 157 I N 2.730 123.152 120.570 -0.248 0.000 2.291 157 I HA 0.216 4.296 4.170 -0.150 0.000 0.290 157 I C 1.669 177.689 176.117 -0.163 0.000 1.050 157 I CA -0.609 60.561 61.300 -0.217 0.000 1.245 157 I CB 1.401 39.196 38.000 -0.343 0.000 1.405 157 I HN 0.920 nan 8.210 nan 0.000 0.478 158 S N 3.769 119.414 115.700 -0.093 0.000 2.402 158 S HA -0.102 4.278 4.470 -0.150 0.000 0.229 158 S C 1.916 176.426 174.600 -0.150 0.000 1.021 158 S CA 0.861 59.003 58.200 -0.097 0.000 0.974 158 S CB -0.410 62.763 63.200 -0.046 0.000 0.800 158 S HN 0.769 nan 8.310 nan 0.000 0.484 159 G N 0.886 109.587 108.800 -0.166 0.000 2.598 159 G HA2 0.239 4.109 3.960 -0.150 0.000 0.215 159 G HA3 0.239 4.109 3.960 -0.150 0.000 0.215 159 G C 0.478 175.185 174.900 -0.322 0.000 1.131 159 G CA 0.026 44.993 45.100 -0.221 0.000 0.785 159 G HN 0.561 nan 8.290 nan 0.000 0.539 160 I N 2.045 122.396 120.570 -0.364 0.000 2.330 160 I HA 0.343 4.423 4.170 -0.150 0.000 0.289 160 I C 0.006 175.756 176.117 -0.612 0.000 1.001 160 I CA -0.469 60.541 61.300 -0.484 0.000 1.193 160 I CB 1.850 39.540 38.000 -0.517 0.000 1.345 160 I HN -0.004 nan 8.210 nan 0.000 0.461 161 T N 2.027 116.188 114.554 -0.656 0.000 2.901 161 T HA 0.674 4.934 4.350 -0.150 0.000 0.293 161 T C -0.754 173.483 174.700 -0.771 0.000 1.084 161 T CA -0.716 60.976 62.100 -0.680 0.000 1.008 161 T CB 1.714 70.392 68.868 -0.316 0.000 1.170 161 T HN 0.130 nan 8.240 nan 0.000 0.509 162 F N 1.084 121.010 119.950 -0.041 0.000 2.430 162 F HA 0.454 4.891 4.527 -0.150 0.000 0.362 162 F C -1.940 173.842 175.800 -0.030 0.000 1.103 162 F CA -2.433 55.550 58.000 -0.028 0.000 1.045 162 F CB 1.331 40.321 39.000 -0.016 0.000 1.276 162 F HN 0.381 nan 8.300 nan 0.000 0.444 163 P HA -0.110 nan 4.420 nan 0.000 0.216 163 P C 0.205 177.538 177.300 0.055 0.000 1.150 163 P CA 1.388 64.515 63.100 0.045 0.000 0.837 163 P CB 0.296 32.003 31.700 0.011 0.000 0.786 164 D N -1.557 118.887 120.400 0.073 0.000 2.501 164 D HA 0.385 4.935 4.640 -0.150 0.000 0.226 164 D C 0.804 177.129 176.300 0.042 0.000 1.198 164 D CA 0.403 54.429 54.000 0.043 0.000 0.830 164 D CB 0.056 40.869 40.800 0.021 0.000 1.014 164 D HN 0.072 nan 8.370 nan 0.000 0.496 165 G N 0.807 109.659 108.800 0.086 0.000 2.796 165 G HA2 -0.289 3.581 3.960 -0.150 0.000 0.571 165 G HA3 -0.289 3.581 3.960 -0.150 0.000 0.571 165 G C 0.653 175.469 174.900 -0.139 0.000 1.370 165 G CA -0.516 44.600 45.100 0.027 0.000 0.856 165 G HN 0.180 nan 8.290 nan 0.000 0.538 166 E N 0.081 120.088 120.200 -0.321 0.000 2.204 166 E HA -0.108 4.152 4.350 -0.150 0.000 0.194 166 E C 2.131 178.570 176.600 -0.267 0.000 0.989 166 E CA 0.999 57.071 56.400 -0.548 0.000 0.824 166 E CB -0.064 29.355 29.700 -0.468 0.000 0.756 166 E HN 0.414 nan 8.360 nan 0.000 0.477 167 N N 0.591 119.208 118.700 -0.139 0.000 2.409 167 N HA -0.039 4.611 4.740 -0.150 0.000 0.179 167 N C 0.916 176.398 175.510 -0.046 0.000 1.032 167 N CA 0.520 53.529 53.050 -0.067 0.000 0.898 167 N CB -0.108 38.355 38.487 -0.040 0.000 0.971 167 N HN 0.044 nan 8.380 nan 0.000 0.441 168 G N 0.512 109.284 108.800 -0.047 0.000 2.683 168 G HA2 0.032 3.902 3.960 -0.150 0.000 0.260 168 G HA3 0.032 3.902 3.960 -0.150 0.000 0.260 168 G C 0.711 175.606 174.900 -0.009 0.000 1.238 168 G CA -0.181 44.909 45.100 -0.016 0.000 0.934 168 G HN 0.037 nan 8.290 nan 0.000 0.534 169 K N -0.826 119.568 120.400 -0.010 0.000 2.414 169 K HA 0.232 4.462 4.320 -0.150 0.000 0.204 169 K C -0.235 176.351 176.600 -0.023 0.000 1.026 169 K CA 0.038 56.309 56.287 -0.028 0.000 1.108 169 K CB 1.065 33.530 32.500 -0.058 0.000 0.855 169 K HN 0.174 nan 8.250 nan 0.000 0.517 170 V N 2.066 121.992 119.914 0.020 0.000 2.540 170 V HA 0.489 4.519 4.120 -0.150 0.000 0.302 170 V C -0.455 175.693 176.094 0.089 0.000 1.035 170 V CA -1.024 61.286 62.300 0.017 0.000 0.873 170 V CB 1.741 33.564 31.823 0.001 0.000 0.992 170 V HN -0.022 nan 8.190 nan 0.000 0.428 171 I N 3.656 124.247 120.570 0.036 0.000 2.545 171 I HA 0.548 4.628 4.170 -0.150 0.000 0.292 171 I C -0.353 175.726 176.117 -0.063 0.000 1.040 171 I CA -0.506 60.830 61.300 0.059 0.000 1.068 171 I CB 1.998 40.121 38.000 0.204 0.000 1.251 171 I HN 0.495 nan 8.210 nan 0.000 0.424 172 K N 5.103 125.417 120.400 -0.145 0.000 2.323 172 K HA 0.749 4.979 4.320 -0.150 0.000 0.259 172 K C -1.679 174.755 176.600 -0.277 0.000 0.947 172 K CA -0.534 55.637 56.287 -0.194 0.000 0.819 172 K CB 1.722 34.112 32.500 -0.183 0.000 1.109 172 K HN 0.494 nan 8.250 nan 0.000 0.429 173 V N 4.200 123.915 119.914 -0.331 0.000 2.378 173 V HA 0.170 4.200 4.120 -0.150 0.000 0.288 173 V C -0.391 175.248 176.094 -0.757 0.000 1.016 173 V CA -0.834 61.153 62.300 -0.522 0.000 0.840 173 V CB 1.184 32.710 31.823 -0.495 0.000 0.994 173 V HN 0.740 nan 8.190 nan 0.000 0.431 174 Q N 4.042 123.477 119.800 -0.607 0.000 2.279 174 Q HA 0.563 4.813 4.340 -0.150 0.000 0.256 174 Q C -1.365 174.320 176.000 -0.525 0.000 0.937 174 Q CA 0.114 55.634 55.803 -0.472 0.000 0.933 174 Q CB 0.870 29.456 28.738 -0.253 0.000 1.189 174 Q HN 0.521 nan 8.270 nan 0.000 0.417 175 F N 1.947 121.878 119.950 -0.032 0.000 2.483 175 F HA 0.452 4.888 4.527 -0.152 0.000 0.329 175 F C 1.152 176.943 175.800 -0.014 0.000 1.064 175 F CA -0.803 57.192 58.000 -0.009 0.000 0.986 175 F CB 1.421 40.416 39.000 -0.009 0.000 1.218 175 F HN 0.569 nan 8.300 nan 0.000 0.484 176 K N -0.061 120.465 120.400 0.209 0.000 2.067 176 K HA 0.084 4.314 4.320 -0.150 0.000 0.203 176 K C -0.196 176.447 176.600 0.071 0.000 1.048 176 K CA 0.941 57.292 56.287 0.106 0.000 0.954 176 K CB 0.197 32.751 32.500 0.090 0.000 0.737 176 K HN 0.435 nan 8.250 nan 0.000 0.444 177 E N 0.352 120.582 120.200 0.050 0.000 2.292 177 E HA 0.230 4.490 4.350 -0.150 0.000 0.272 177 E C -0.670 175.853 176.600 -0.127 0.000 0.881 177 E CA -0.502 55.877 56.400 -0.034 0.000 0.754 177 E CB 1.754 31.416 29.700 -0.064 0.000 1.201 177 E HN -0.019 nan 8.360 nan 0.000 0.425 178 M N 1.742 121.258 119.600 -0.139 0.000 2.238 178 M HA 0.194 4.584 4.480 -0.150 0.000 0.347 178 M C 0.083 176.193 176.300 -0.316 0.000 1.173 178 M CA 0.046 55.206 55.300 -0.233 0.000 1.147 178 M CB 0.115 32.635 32.600 -0.134 0.000 1.547 178 M HN 0.100 nan 8.290 nan 0.000 0.455 179 K N 3.505 123.643 120.400 -0.436 0.000 2.259 179 K HA 0.416 4.646 4.320 -0.150 0.000 0.252 179 K C -2.005 174.442 176.600 -0.255 0.000 0.936 179 K CA -1.778 54.227 56.287 -0.469 0.000 0.810 179 K CB 1.106 33.024 32.500 -0.971 0.000 1.143 179 K HN 0.187 nan 8.250 nan 0.000 0.427 180 P HA -0.136 nan 4.420 nan 0.000 0.215 180 P C 1.148 178.435 177.300 -0.021 0.000 1.157 180 P CA 1.241 64.303 63.100 -0.063 0.000 0.868 180 P CB 0.182 31.864 31.700 -0.030 0.000 0.788 181 G N -1.142 107.642 108.800 -0.027 0.000 2.708 181 G HA2 -0.190 3.680 3.960 -0.150 0.000 0.210 181 G HA3 -0.190 3.680 3.960 -0.150 0.000 0.210 181 G C 1.262 176.192 174.900 0.049 0.000 1.141 181 G CA 0.165 45.272 45.100 0.011 0.000 0.788 181 G HN 0.227 nan 8.290 nan 0.000 0.531 182 M N 1.061 120.706 119.600 0.076 0.000 2.446 182 M HA -0.054 4.336 4.480 -0.150 0.000 0.263 182 M C 2.601 179.151 176.300 0.416 0.000 1.066 182 M CA 1.536 56.990 55.300 0.256 0.000 1.087 182 M CB -0.130 32.570 32.600 0.166 0.000 1.406 182 M HN 0.331 nan 8.290 nan 0.000 0.459 183 T N -2.885 111.816 114.554 0.246 0.000 3.113 183 T HA 0.021 4.281 4.350 -0.150 0.000 0.256 183 T C 0.627 175.380 174.700 0.087 0.000 1.131 183 T CA 0.049 62.316 62.100 0.279 0.000 1.074 183 T CB 0.080 69.040 68.868 0.153 0.000 0.944 183 T HN 0.370 nan 8.240 nan 0.000 0.516 184 Q N 1.064 120.799 119.800 -0.108 0.000 2.342 184 Q HA 0.538 4.788 4.340 -0.150 0.000 0.267 184 Q C -0.691 174.901 176.000 -0.679 0.000 1.038 184 Q CA -0.617 54.952 55.803 -0.390 0.000 0.832 184 Q CB 2.009 30.681 28.738 -0.109 0.000 1.323 184 Q HN 0.239 nan 8.270 nan 0.000 0.448 185 S N 1.506 116.689 115.700 -0.862 0.000 2.562 185 S HA 0.408 4.788 4.470 -0.150 0.000 0.281 185 S C 0.816 175.295 174.600 -0.202 0.000 1.333 185 S CA 1.226 59.143 58.200 -0.472 0.000 1.052 185 S CB 0.177 63.276 63.200 -0.169 0.000 0.884 185 S HN 1.043 nan 8.310 nan 0.000 0.506 186 G N 3.821 112.557 108.800 -0.107 0.000 2.143 186 G HA2 -0.322 3.548 3.960 -0.150 0.000 0.249 186 G HA3 -0.322 3.548 3.960 -0.150 0.000 0.249 186 G C 0.468 175.261 174.900 -0.179 0.000 0.981 186 G CA 0.777 45.793 45.100 -0.140 0.000 0.665 186 G HN 0.958 nan 8.290 nan 0.000 0.528 187 N N -0.418 118.176 118.700 -0.178 0.000 2.223 187 N HA 0.269 4.919 4.740 -0.150 0.000 0.185 187 N C 2.028 177.402 175.510 -0.226 0.000 1.016 187 N CA 1.850 54.814 53.050 -0.143 0.000 0.863 187 N CB -0.320 38.132 38.487 -0.058 0.000 0.983 187 N HN 1.631 nan 8.380 nan 0.000 0.429 188 G N -1.048 107.585 108.800 -0.278 0.000 2.205 188 G HA2 -0.355 3.515 3.960 -0.150 0.000 0.261 188 G HA3 -0.355 3.515 3.960 -0.150 0.000 0.261 188 G C 0.602 175.291 174.900 -0.351 0.000 0.980 188 G CA 0.586 45.479 45.100 -0.345 0.000 0.632 188 G HN 0.446 nan 8.290 nan 0.000 0.533 189 Y N 0.061 120.268 120.300 -0.155 0.000 2.457 189 Y HA 0.407 4.868 4.550 -0.149 0.000 0.292 189 Y C 1.351 177.444 175.900 0.322 0.000 1.125 189 Y CA 1.252 59.351 58.100 -0.002 0.000 1.254 189 Y CB 0.029 38.434 38.460 -0.093 0.000 1.012 189 Y HN 0.549 nan 8.280 nan 0.000 0.555 190 F N -2.170 118.005 119.950 0.375 0.000 2.588 190 F HA 0.657 5.094 4.527 -0.151 0.000 0.310 190 F C -1.297 174.708 175.800 0.342 0.000 1.082 190 F CA -2.266 56.025 58.000 0.485 0.000 0.929 190 F CB 0.657 40.037 39.000 0.633 0.000 1.254 190 F HN -0.391 nan 8.300 nan 0.000 0.455 191 L N 1.615 123.082 121.223 0.406 0.000 2.456 191 L HA 0.429 4.679 4.340 -0.150 0.000 0.257 191 L C 0.363 177.542 176.870 0.514 0.000 1.162 191 L CA -0.305 54.598 54.840 0.104 0.000 0.808 191 L CB 1.041 42.812 42.059 -0.481 0.000 1.136 191 L HN 0.817 nan 8.230 nan 0.000 0.466 192 E N -0.330 120.103 120.200 0.388 0.000 2.758 192 E HA 0.112 4.372 4.350 -0.150 0.000 0.215 192 E C -0.628 176.124 176.600 0.253 0.000 0.985 192 E CA -0.089 56.617 56.400 0.510 0.000 1.102 192 E CB 0.985 31.030 29.700 0.575 0.000 1.042 192 E HN 0.758 nan 8.360 nan 0.000 0.480 193 T N -1.739 112.961 114.554 0.243 0.000 2.916 193 T HA 0.663 4.924 4.350 -0.150 0.000 0.292 193 T C -0.051 174.811 174.700 0.271 0.000 1.064 193 T CA -0.899 61.322 62.100 0.201 0.000 1.011 193 T CB 1.956 70.923 68.868 0.164 0.000 1.152 193 T HN -0.046 nan 8.240 nan 0.000 0.510 194 V N -1.817 118.272 119.914 0.292 0.000 2.864 194 V HA 1.011 5.042 4.120 -0.150 0.000 0.314 194 V C -0.295 176.127 176.094 0.546 0.000 1.073 194 V CA -1.348 61.193 62.300 0.401 0.000 0.956 194 V CB 1.012 33.038 31.823 0.339 0.000 1.023 194 V HN 1.494 nan 8.190 nan 0.000 0.435 195 A N 3.398 126.575 122.820 0.595 0.000 2.386 195 A HA 0.956 5.186 4.320 -0.150 0.000 0.311 195 A C -2.986 174.849 177.584 0.419 0.000 1.068 195 A CA -1.990 50.371 52.037 0.540 0.000 0.743 195 A CB 2.003 21.284 19.000 0.468 0.000 1.258 195 A HN 0.749 nan 8.150 nan 0.000 0.429 196 P HA 0.091 nan 4.420 nan 0.000 0.273 196 P C -0.086 177.091 177.300 -0.205 0.000 1.428 196 P CA 0.175 62.894 63.100 -0.635 0.000 0.995 196 P CB 0.179 31.069 31.700 -1.349 0.000 1.286 197 Y N 4.713 124.850 120.300 -0.271 0.000 2.089 197 Y HA -0.266 4.194 4.550 -0.151 0.000 0.282 197 Y C 2.226 177.915 175.900 -0.351 0.000 1.139 197 Y CA 1.968 59.740 58.100 -0.547 0.000 1.123 197 Y CB -0.582 37.578 38.460 -0.501 0.000 0.980 197 Y HN 0.199 nan 8.280 nan 0.000 0.493 198 Q N -0.947 118.687 119.800 -0.276 0.000 2.173 198 Q HA -0.285 3.965 4.340 -0.150 0.000 0.208 198 Q C 2.138 177.993 176.000 -0.242 0.000 0.989 198 Q CA 2.109 57.745 55.803 -0.279 0.000 0.872 198 Q CB -1.120 27.553 28.738 -0.108 0.000 0.909 198 Q HN 0.722 nan 8.270 nan 0.000 0.420 199 Y N 0.006 120.095 120.300 -0.350 0.000 2.395 199 Y HA 0.013 4.473 4.550 -0.150 0.000 0.293 199 Y C 1.619 177.373 175.900 -0.244 0.000 1.123 199 Y CA 0.803 58.731 58.100 -0.286 0.000 1.227 199 Y CB 0.261 38.525 38.460 -0.327 0.000 1.012 199 Y HN -0.006 nan 8.280 nan 0.000 0.552 200 L N -0.000 121.058 121.223 -0.275 0.000 2.766 200 L HA 0.095 4.345 4.340 -0.150 0.000 0.242 200 L C 1.960 178.679 176.870 -0.252 0.000 1.136 200 L CA 0.102 54.814 54.840 -0.213 0.000 0.933 200 L CB -0.006 42.079 42.059 0.044 0.000 1.241 200 L HN 0.038 nan 8.230 nan 0.000 0.522 201 K N -0.515 119.566 120.400 -0.533 0.000 2.147 201 K HA -0.119 4.111 4.320 -0.150 0.000 0.205 201 K C 0.731 177.172 176.600 -0.265 0.000 1.049 201 K CA 1.384 57.294 56.287 -0.628 0.000 0.936 201 K CB -0.084 31.718 32.500 -1.163 0.000 0.722 201 K HN 0.141 nan 8.250 nan 0.000 0.446 202 D N 1.270 121.533 120.400 -0.230 0.000 2.340 202 D HA 0.042 4.592 4.640 -0.150 0.000 0.220 202 D C -0.305 175.937 176.300 -0.096 0.000 1.039 202 D CA 0.266 54.181 54.000 -0.143 0.000 0.866 202 D CB 0.482 41.194 40.800 -0.148 0.000 0.913 202 D HN -0.000 nan 8.370 nan 0.000 0.523 203 V N 1.568 121.437 119.914 -0.075 0.000 2.407 203 V HA 0.389 4.419 4.120 -0.150 0.000 0.278 203 V C 0.609 176.717 176.094 0.024 0.000 1.037 203 V CA -1.209 61.074 62.300 -0.028 0.000 0.900 203 V CB 1.224 33.035 31.823 -0.019 0.000 0.983 203 V HN 0.065 nan 8.190 nan 0.000 0.459 204 A N 7.162 129.980 122.820 -0.004 0.000 2.540 204 A HA 0.304 4.534 4.320 -0.150 0.000 0.239 204 A C -1.067 176.495 177.584 -0.036 0.000 1.061 204 A CA -0.611 51.413 52.037 -0.021 0.000 0.758 204 A CB -0.155 18.824 19.000 -0.036 0.000 0.991 204 A HN 0.733 nan 8.150 nan 0.000 0.502 205 P HA -0.252 nan 4.420 nan 0.000 0.216 205 P C 1.194 178.361 177.300 -0.221 0.000 1.157 205 P CA 2.237 65.067 63.100 -0.450 0.000 0.880 205 P CB 0.028 31.219 31.700 -0.849 0.000 0.791 206 K N -1.392 118.919 120.400 -0.149 0.000 2.439 206 K HA -0.058 4.172 4.320 -0.150 0.000 0.197 206 K C 0.586 177.179 176.600 -0.012 0.000 1.041 206 K CA 1.296 57.544 56.287 -0.065 0.000 0.970 206 K CB -0.404 32.057 32.500 -0.065 0.000 0.773 206 K HN 0.070 nan 8.250 nan 0.000 0.479 207 D N 0.468 120.868 120.400 -0.001 0.000 2.369 207 D HA 0.007 4.557 4.640 -0.150 0.000 0.211 207 D C 1.348 177.678 176.300 0.050 0.000 1.077 207 D CA 0.016 54.025 54.000 0.016 0.000 0.842 207 D CB 0.349 41.149 40.800 -0.001 0.000 0.947 207 D HN 0.098 nan 8.370 nan 0.000 0.509 208 L N 1.160 122.444 121.223 0.103 0.000 2.109 208 L HA 0.042 4.292 4.340 -0.150 0.000 0.207 208 L C 2.095 179.039 176.870 0.123 0.000 1.086 208 L CA 1.161 56.094 54.840 0.155 0.000 0.760 208 L CB -0.448 41.797 42.059 0.309 0.000 0.910 208 L HN -0.036 nan 8.230 nan 0.000 0.437 209 A N -1.328 121.555 122.820 0.106 0.000 1.969 209 A HA -0.144 4.086 4.320 -0.150 0.000 0.218 209 A C 2.292 179.901 177.584 0.041 0.000 1.169 209 A CA 1.651 53.730 52.037 0.071 0.000 0.635 209 A CB -0.699 18.334 19.000 0.056 0.000 0.810 209 A HN 0.578 nan 8.150 nan 0.000 0.445 210 S N -1.313 114.407 115.700 0.034 0.000 2.540 210 S HA 0.221 4.601 4.470 -0.150 0.000 0.218 210 S C 0.791 175.403 174.600 0.021 0.000 0.977 210 S CA 0.416 58.626 58.200 0.017 0.000 0.918 210 S CB -0.425 62.779 63.200 0.006 0.000 0.806 210 S HN 0.345 nan 8.310 nan 0.000 0.496 211 S N 2.943 118.662 115.700 0.032 0.000 2.562 211 S HA 0.269 4.649 4.470 -0.150 0.000 0.281 211 S C -1.722 172.898 174.600 0.033 0.000 1.333 211 S CA -1.162 57.051 58.200 0.020 0.000 1.052 211 S CB 0.751 63.960 63.200 0.015 0.000 0.884 211 S HN 0.128 nan 8.310 nan 0.000 0.506 212 P HA 0.003 nan 4.420 nan 0.000 0.223 212 P C 0.541 177.877 177.300 0.060 0.000 1.151 212 P CA 1.001 64.123 63.100 0.037 0.000 0.787 212 P CB 0.103 31.814 31.700 0.018 0.000 0.788 213 K N -0.969 119.450 120.400 0.031 0.000 2.486 213 K HA 0.023 4.253 4.320 -0.150 0.000 0.194 213 K C 1.230 177.933 176.600 0.172 0.000 1.033 213 K CA 1.484 57.815 56.287 0.074 0.000 1.004 213 K CB -0.330 32.033 32.500 -0.228 0.000 0.798 213 K HN 0.291 nan 8.250 nan 0.000 0.495 214 T N -3.606 111.043 114.554 0.158 0.000 3.043 214 T HA 0.070 4.330 4.350 -0.150 0.000 0.272 214 T C 1.325 176.239 174.700 0.357 0.000 0.990 214 T CA 0.196 62.442 62.100 0.243 0.000 0.897 214 T CB 0.390 69.377 68.868 0.199 0.000 1.111 214 T HN 0.123 nan 8.240 nan 0.000 0.529 215 T N -0.264 114.455 114.554 0.274 0.000 3.447 215 T HA 0.125 4.386 4.350 -0.150 0.000 0.218 215 T C 2.043 176.944 174.700 0.335 0.000 0.972 215 T CA 0.966 63.227 62.100 0.269 0.000 1.264 215 T CB -0.250 68.673 68.868 0.092 0.000 1.284 215 T HN 0.244 nan 8.240 nan 0.000 0.361 216 T N 0.011 114.668 114.554 0.172 0.000 3.035 216 T HA 0.321 4.581 4.350 -0.150 0.000 0.259 216 T C 0.721 175.459 174.700 0.062 0.000 1.078 216 T CA 0.179 62.360 62.100 0.135 0.000 1.132 216 T CB -0.281 68.636 68.868 0.081 0.000 0.900 216 T HN 0.373 nan 8.240 nan 0.000 0.480 217 K N 2.512 122.932 120.400 0.034 0.000 2.827 217 K HA 0.386 4.616 4.320 -0.150 0.000 0.186 217 K C -2.909 173.689 176.600 -0.004 0.000 1.093 217 K CA -1.635 54.648 56.287 -0.006 0.000 0.993 217 K CB 2.256 34.783 32.500 0.045 0.000 1.199 217 K HN 0.285 nan 8.250 nan 0.000 0.598 218 P HA 0.427 nan 4.420 nan 0.000 0.307 218 P C -0.805 176.300 177.300 -0.326 0.000 1.307 218 P CA -0.760 62.214 63.100 -0.211 0.000 0.814 218 P CB 1.481 32.870 31.700 -0.518 0.000 1.311 219 L N 0.050 121.087 121.223 -0.311 0.000 2.346 219 L HA 0.610 4.860 4.340 -0.150 0.000 0.276 219 L C 0.369 177.317 176.870 0.130 0.000 1.006 219 L CA -1.047 53.656 54.840 -0.230 0.000 0.817 219 L CB 1.853 43.615 42.059 -0.495 0.000 1.272 219 L HN 0.200 nan 8.230 nan 0.000 0.421 220 V N -1.033 119.032 119.914 0.252 0.000 3.158 220 V HA 0.658 4.688 4.120 -0.150 0.000 0.315 220 V C 0.448 176.752 176.094 0.349 0.000 1.148 220 V CA -0.020 62.493 62.300 0.355 0.000 1.042 220 V CB 1.703 33.641 31.823 0.190 0.000 1.101 220 V HN 0.847 nan 8.190 nan 0.000 0.448 221 T N -2.544 112.147 114.554 0.227 0.000 2.975 221 T HA 0.413 4.673 4.350 -0.150 0.000 0.257 221 T C 0.933 175.789 174.700 0.259 0.000 1.003 221 T CA 0.528 62.708 62.100 0.133 0.000 0.932 221 T CB -0.076 68.766 68.868 -0.042 0.000 1.087 221 T HN 1.359 nan 8.240 nan 0.000 0.512 222 G N 2.533 111.442 108.800 0.182 0.000 2.621 222 G HA2 0.447 4.317 3.960 -0.150 0.000 0.271 222 G HA3 0.447 4.317 3.960 -0.150 0.000 0.271 222 G C -1.230 173.443 174.900 -0.379 0.000 1.236 222 G CA -1.208 43.903 45.100 0.018 0.000 0.958 222 G HN 0.045 nan 8.290 nan 0.000 0.512 223 P HA -0.030 nan 4.420 nan 0.000 0.218 223 P C 0.016 176.897 177.300 -0.697 0.000 1.149 223 P CA 1.067 63.404 63.100 -1.273 0.000 0.817 223 P CB 0.145 31.251 31.700 -0.989 0.000 0.785 224 F N 0.443 120.207 119.950 -0.310 0.000 2.523 224 F HA 0.426 4.863 4.527 -0.150 0.000 0.329 224 F C 0.978 176.811 175.800 0.055 0.000 1.061 224 F CA -0.976 56.951 58.000 -0.121 0.000 0.967 224 F CB 1.736 40.602 39.000 -0.224 0.000 1.218 224 F HN -0.326 nan 8.300 nan 0.000 0.480 225 K N 1.182 121.791 120.400 0.348 0.000 2.375 225 K HA 0.568 4.798 4.320 -0.150 0.000 0.249 225 K C -3.180 173.535 176.600 0.193 0.000 0.942 225 K CA -2.162 54.260 56.287 0.226 0.000 0.806 225 K CB 2.071 34.628 32.500 0.095 0.000 1.227 225 K HN 0.117 nan 8.250 nan 0.000 0.430 226 P HA 0.020 nan 4.420 nan 0.000 0.273 226 P C -0.286 176.959 177.300 -0.093 0.000 1.319 226 P CA 0.158 63.149 63.100 -0.181 0.000 0.885 226 P CB 1.184 32.696 31.700 -0.313 0.000 1.015 227 E N 3.284 123.465 120.200 -0.032 0.000 2.107 227 E HA -0.145 4.115 4.350 -0.150 0.000 0.191 227 E C 0.149 176.744 176.600 -0.008 0.000 0.982 227 E CA 0.722 57.121 56.400 -0.002 0.000 0.809 227 E CB 0.272 29.991 29.700 0.031 0.000 0.756 227 E HN 0.333 nan 8.360 nan 0.000 0.459 228 N N -0.945 117.746 118.700 -0.015 0.000 2.324 228 N HA 0.177 4.827 4.740 -0.150 0.000 0.285 228 N C -2.020 173.500 175.510 0.016 0.000 1.076 228 N CA -0.536 52.517 53.050 0.006 0.000 0.864 228 N CB 2.300 40.798 38.487 0.019 0.000 1.632 228 N HN -0.190 nan 8.380 nan 0.000 0.478 229 V N 2.900 122.844 119.914 0.051 0.000 2.407 229 V HA 0.391 4.421 4.120 -0.150 0.000 0.291 229 V C -0.319 175.824 176.094 0.081 0.000 1.018 229 V CA -0.838 61.522 62.300 0.100 0.000 0.842 229 V CB 1.550 33.491 31.823 0.195 0.000 0.996 229 V HN 0.511 nan 8.190 nan 0.000 0.426 230 V N 4.939 124.899 119.914 0.075 0.000 2.356 230 V HA 0.392 4.423 4.120 -0.150 0.000 0.258 230 V C 1.065 177.195 176.094 0.061 0.000 1.065 230 V CA -0.472 61.864 62.300 0.061 0.000 0.935 230 V CB 0.953 32.811 31.823 0.059 0.000 1.061 230 V HN 1.002 nan 8.190 nan 0.000 0.484 231 A N 4.467 127.316 122.820 0.048 0.000 2.583 231 A HA 0.391 4.621 4.320 -0.150 0.000 0.249 231 A C 1.627 179.226 177.584 0.024 0.000 1.035 231 A CA 0.858 52.913 52.037 0.030 0.000 0.777 231 A CB -0.687 18.324 19.000 0.019 0.000 0.942 231 A HN 2.180 nan 8.150 nan 0.000 0.516 232 G N 1.570 110.378 108.800 0.013 0.000 2.143 232 G HA2 -0.263 3.607 3.960 -0.150 0.000 0.248 232 G HA3 -0.263 3.607 3.960 -0.150 0.000 0.248 232 G C 0.358 175.284 174.900 0.043 0.000 0.991 232 G CA 1.068 46.178 45.100 0.016 0.000 0.689 232 G HN 0.996 nan 8.290 nan 0.000 0.522 233 E N -1.267 118.970 120.200 0.061 0.000 3.762 233 E HA 0.415 4.675 4.350 -0.150 0.000 0.198 233 E C 0.890 177.551 176.600 0.101 0.000 1.298 233 E CA 0.602 57.049 56.400 0.078 0.000 1.439 233 E CB 0.458 30.200 29.700 0.070 0.000 2.030 233 E HN 0.806 nan 8.360 nan 0.000 0.547 234 S N -0.148 115.614 115.700 0.103 0.000 2.651 234 S HA 0.674 5.054 4.470 -0.150 0.000 0.279 234 S C -0.807 173.854 174.600 0.102 0.000 1.148 234 S CA -0.918 57.353 58.200 0.118 0.000 0.837 234 S CB 1.577 64.848 63.200 0.119 0.000 1.138 234 S HN 0.231 nan 8.310 nan 0.000 0.478 235 I N 0.675 121.292 120.570 0.078 0.000 2.545 235 I HA 0.529 4.609 4.170 -0.150 0.000 0.292 235 I C -0.822 175.237 176.117 -0.097 0.000 1.040 235 I CA -0.772 60.503 61.300 -0.043 0.000 1.068 235 I CB 2.263 40.145 38.000 -0.197 0.000 1.251 235 I HN 0.617 nan 8.210 nan 0.000 0.424 236 K N 5.528 125.851 120.400 -0.128 0.000 2.354 236 K HA 0.386 4.616 4.320 -0.150 0.000 0.257 236 K C -1.565 174.984 176.600 -0.084 0.000 1.062 236 K CA -0.303 55.951 56.287 -0.054 0.000 0.971 236 K CB 0.176 32.680 32.500 0.007 0.000 1.305 236 K HN 0.272 nan 8.250 nan 0.000 0.449 237 Y N 2.795 123.137 120.300 0.070 0.000 2.304 237 Y HA 0.325 4.785 4.550 -0.150 0.000 0.328 237 Y C 0.473 176.492 175.900 0.199 0.000 1.123 237 Y CA -0.458 57.701 58.100 0.099 0.000 1.218 237 Y CB 1.119 39.536 38.460 -0.071 0.000 1.207 237 Y HN 0.314 nan 8.280 nan 0.000 0.495 238 V N 1.018 121.194 119.914 0.436 0.000 3.040 238 V HA 0.706 4.736 4.120 -0.150 0.000 0.312 238 V C -2.959 173.284 176.094 0.249 0.000 1.115 238 V CA -3.566 58.940 62.300 0.344 0.000 0.998 238 V CB 1.971 33.889 31.823 0.158 0.000 1.042 238 V HN 0.436 nan 8.190 nan 0.000 0.433 239 P HA 0.142 nan 4.420 nan 0.000 0.265 239 P C -0.865 176.319 177.300 -0.193 0.000 1.193 239 P CA 0.367 63.253 63.100 -0.357 0.000 0.765 239 P CB 0.152 31.680 31.700 -0.285 0.000 0.823 240 N N 4.511 123.071 118.700 -0.232 0.000 2.420 240 N HA 0.143 4.793 4.740 -0.150 0.000 0.249 240 N C -1.461 173.983 175.510 -0.110 0.000 1.033 240 N CA -2.311 50.682 53.050 -0.095 0.000 0.944 240 N CB 0.320 38.794 38.487 -0.022 0.000 1.113 240 N HN 0.206 nan 8.380 nan 0.000 0.502 241 P HA -0.093 nan 4.420 nan 0.000 0.226 241 P C -0.060 177.029 177.300 -0.352 0.000 1.153 241 P CA 1.163 64.055 63.100 -0.347 0.000 0.777 241 P CB 0.022 31.390 31.700 -0.552 0.000 0.794 242 Y N -2.419 117.915 120.300 0.056 0.000 2.493 242 Y HA 0.187 4.647 4.550 -0.150 0.000 0.275 242 Y C 0.978 176.945 175.900 0.111 0.000 1.183 242 Y CA -1.208 56.935 58.100 0.072 0.000 1.258 242 Y CB -1.074 37.432 38.460 0.076 0.000 1.108 242 Y HN -0.130 nan 8.280 nan 0.000 0.521 243 Y N 2.072 122.389 120.300 0.028 0.000 2.544 243 Y HA -0.085 4.375 4.550 -0.150 0.000 0.330 243 Y C 1.359 177.215 175.900 -0.073 0.000 1.136 243 Y CA -1.264 56.791 58.100 -0.075 0.000 1.417 243 Y CB 0.444 38.777 38.460 -0.211 0.000 1.229 243 Y HN 0.399 nan 8.280 nan 0.000 0.532 244 W N 4.610 125.637 121.300 -0.455 0.000 2.402 244 W HA 0.114 4.684 4.660 -0.150 0.000 0.286 244 W C 0.381 176.573 176.519 -0.544 0.000 1.221 244 W CA 0.628 57.724 57.345 -0.415 0.000 1.257 244 W CB -1.091 28.177 29.460 -0.320 0.000 1.120 244 W HN 0.672 nan 8.180 nan 0.000 0.551 245 G N 1.046 108.757 108.800 -1.815 0.000 2.641 245 G HA2 0.247 4.117 3.960 -0.150 0.000 0.239 245 G HA3 0.247 4.117 3.960 -0.150 0.000 0.239 245 G C -0.861 173.708 174.900 -0.551 0.000 1.402 245 G CA -0.920 43.431 45.100 -1.248 0.000 1.046 245 G HN 0.077 nan 8.290 nan 0.000 0.565 246 E N 0.792 120.869 120.200 -0.205 0.000 2.442 246 E HA 0.079 4.339 4.350 -0.150 0.000 0.262 246 E C -0.167 176.473 176.600 0.067 0.000 1.004 246 E CA 0.091 56.482 56.400 -0.016 0.000 0.928 246 E CB 0.560 30.280 29.700 0.032 0.000 0.937 246 E HN 0.100 nan 8.360 nan 0.000 0.446 247 K N 4.394 124.803 120.400 0.016 0.000 2.416 247 K HA 0.145 4.375 4.320 -0.150 0.000 0.283 247 K C -2.174 174.408 176.600 -0.030 0.000 1.037 247 K CA -1.628 54.652 56.287 -0.012 0.000 0.995 247 K CB -0.164 32.318 32.500 -0.029 0.000 0.938 247 K HN 0.358 nan 8.250 nan 0.000 0.475 248 P HA 0.100 nan 4.420 nan 0.000 0.269 248 P C 0.185 177.485 177.300 -0.000 0.000 1.215 248 P CA -0.193 62.858 63.100 -0.082 0.000 0.780 248 P CB 0.849 32.317 31.700 -0.386 0.000 0.898 249 K N 0.603 121.051 120.400 0.081 0.000 2.076 249 K HA 0.051 4.281 4.320 -0.150 0.000 0.204 249 K C 0.899 177.562 176.600 0.106 0.000 1.051 249 K CA 0.618 56.951 56.287 0.076 0.000 0.949 249 K CB -0.209 32.334 32.500 0.072 0.000 0.726 249 K HN 0.374 nan 8.250 nan 0.000 0.443 250 L N 1.294 122.636 121.223 0.199 0.000 2.436 250 L HA 0.041 4.291 4.340 -0.150 0.000 0.265 250 L C 1.033 178.038 176.870 0.225 0.000 1.168 250 L CA -0.084 54.886 54.840 0.218 0.000 0.815 250 L CB 0.631 42.849 42.059 0.265 0.000 1.109 250 L HN 0.122 nan 8.230 nan 0.000 0.462 251 N N -0.370 118.430 118.700 0.165 0.000 2.135 251 N HA -0.077 4.573 4.740 -0.150 0.000 0.186 251 N C -0.124 175.514 175.510 0.214 0.000 1.027 251 N CA 0.977 54.115 53.050 0.147 0.000 0.849 251 N CB 0.241 38.785 38.487 0.094 0.000 1.002 251 N HN 0.723 nan 8.380 nan 0.000 0.425 252 S N -0.631 115.192 115.700 0.205 0.000 2.556 252 S HA 0.571 4.951 4.470 -0.150 0.000 0.271 252 S C -1.325 173.323 174.600 0.081 0.000 1.135 252 S CA -0.978 57.338 58.200 0.193 0.000 0.858 252 S CB 1.641 64.921 63.200 0.134 0.000 1.114 252 S HN 0.008 nan 8.310 nan 0.000 0.468 253 I N 2.257 122.833 120.570 0.010 0.000 2.466 253 I HA 0.415 4.495 4.170 -0.150 0.000 0.289 253 I C -0.401 175.779 176.117 0.104 0.000 1.026 253 I CA -0.584 60.679 61.300 -0.062 0.000 1.078 253 I CB 2.540 40.296 38.000 -0.406 0.000 1.249 253 I HN 0.900 nan 8.210 nan 0.000 0.429 254 T N 2.431 117.038 114.554 0.087 0.000 2.756 254 T HA 0.436 4.696 4.350 -0.150 0.000 0.290 254 T C -0.912 173.873 174.700 0.142 0.000 0.985 254 T CA -0.563 61.613 62.100 0.127 0.000 0.955 254 T CB 0.730 69.669 68.868 0.118 0.000 0.930 254 T HN 0.395 nan 8.240 nan 0.000 0.451 255 Y N 2.079 122.437 120.300 0.098 0.000 2.334 255 Y HA 0.432 4.893 4.550 -0.149 0.000 0.336 255 Y C 0.264 176.193 175.900 0.049 0.000 0.960 255 Y CA -0.774 57.370 58.100 0.073 0.000 1.164 255 Y CB 1.015 39.535 38.460 0.099 0.000 1.155 255 Y HN 0.741 nan 8.280 nan 0.000 0.478 256 E N 3.685 124.073 120.200 0.313 0.000 2.299 256 E HA 0.448 4.708 4.350 -0.150 0.000 0.265 256 E C -1.193 175.492 176.600 0.142 0.000 0.911 256 E CA -1.303 55.214 56.400 0.195 0.000 0.789 256 E CB 2.623 32.442 29.700 0.198 0.000 1.246 256 E HN 0.438 nan 8.360 nan 0.000 0.427 257 V N -0.647 119.338 119.914 0.119 0.000 2.607 257 V HA 0.559 4.589 4.120 -0.150 0.000 0.289 257 V C -0.158 175.970 176.094 0.056 0.000 1.053 257 V CA -0.568 61.789 62.300 0.097 0.000 0.996 257 V CB 1.304 33.186 31.823 0.098 0.000 0.995 257 V HN 0.380 nan 8.190 nan 0.000 0.476 258 V N 4.568 124.493 119.914 0.018 0.000 2.638 258 V HA 0.637 4.667 4.120 -0.150 0.000 0.306 258 V C 0.372 176.475 176.094 0.016 0.000 1.052 258 V CA 0.253 62.568 62.300 0.026 0.000 0.885 258 V CB 2.411 34.219 31.823 -0.026 0.000 0.999 258 V HN 1.460 nan 8.190 nan 0.000 0.424 259 S N 3.787 119.507 115.700 0.033 0.000 2.579 259 S HA 0.125 4.505 4.470 -0.150 0.000 0.275 259 S C 1.179 175.774 174.600 -0.008 0.000 1.345 259 S CA 0.413 58.620 58.200 0.010 0.000 1.031 259 S CB 1.173 64.384 63.200 0.018 0.000 0.892 259 S HN 0.864 nan 8.310 nan 0.000 0.529 260 T N 2.237 116.774 114.554 -0.029 0.000 2.720 260 T HA -0.115 4.145 4.350 -0.150 0.000 0.268 260 T C 2.127 176.814 174.700 -0.023 0.000 1.037 260 T CA 1.631 63.707 62.100 -0.040 0.000 1.144 260 T CB -0.848 67.988 68.868 -0.054 0.000 0.864 260 T HN 0.859 nan 8.240 nan 0.000 0.444 261 A N 1.346 124.157 122.820 -0.014 0.000 1.972 261 A HA -0.052 4.178 4.320 -0.150 0.000 0.219 261 A C 2.122 179.707 177.584 0.002 0.000 1.169 261 A CA 1.273 53.305 52.037 -0.008 0.000 0.635 261 A CB -0.271 18.725 19.000 -0.007 0.000 0.810 261 A HN 0.456 nan 8.150 nan 0.000 0.446 262 K N -0.467 119.941 120.400 0.014 0.000 2.358 262 K HA 0.187 4.417 4.320 -0.150 0.000 0.197 262 K C 1.728 178.354 176.600 0.044 0.000 1.025 262 K CA 0.413 56.718 56.287 0.030 0.000 1.104 262 K CB 0.332 32.861 32.500 0.049 0.000 0.855 262 K HN 0.345 nan 8.250 nan 0.000 0.531 263 S N 0.702 116.418 115.700 0.026 0.000 2.355 263 S HA -0.111 4.269 4.470 -0.150 0.000 0.222 263 S C 1.985 176.589 174.600 0.006 0.000 1.031 263 S CA 1.129 59.343 58.200 0.024 0.000 0.993 263 S CB -0.040 63.146 63.200 -0.023 0.000 0.859 263 S HN 0.042 nan 8.310 nan 0.000 0.453 264 V N 1.993 121.897 119.914 -0.016 0.000 2.358 264 V HA -0.134 3.896 4.120 -0.150 0.000 0.246 264 V C 2.599 178.668 176.094 -0.042 0.000 1.047 264 V CA 1.586 63.861 62.300 -0.043 0.000 1.035 264 V CB -1.185 30.615 31.823 -0.038 0.000 0.658 264 V HN 0.526 nan 8.190 nan 0.000 0.452 265 A N 0.067 122.876 122.820 -0.018 0.000 1.972 265 A HA -0.047 4.183 4.320 -0.150 0.000 0.219 265 A C 2.365 179.941 177.584 -0.015 0.000 1.169 265 A CA 1.826 53.853 52.037 -0.015 0.000 0.635 265 A CB -0.607 18.388 19.000 -0.007 0.000 0.810 265 A HN 0.562 nan 8.150 nan 0.000 0.446 266 A N -0.580 122.244 122.820 0.007 0.000 2.014 266 A HA 0.112 4.342 4.320 -0.150 0.000 0.218 266 A C 2.080 179.666 177.584 0.003 0.000 1.163 266 A CA 1.211 53.252 52.037 0.006 0.000 0.652 266 A CB -0.410 18.681 19.000 0.151 0.000 0.808 266 A HN 0.465 nan 8.150 nan 0.000 0.449 267 L N -0.960 120.241 121.223 -0.037 0.000 2.095 267 L HA -0.079 4.171 4.340 -0.150 0.000 0.204 267 L C 2.774 179.607 176.870 -0.062 0.000 1.080 267 L CA 1.242 55.980 54.840 -0.170 0.000 0.759 267 L CB -0.360 41.448 42.059 -0.418 0.000 0.914 267 L HN 0.268 nan 8.230 nan 0.000 0.439 268 S N -0.237 115.437 115.700 -0.044 0.000 2.399 268 S HA -0.153 4.227 4.470 -0.150 0.000 0.231 268 S C 1.974 176.598 174.600 0.040 0.000 1.022 268 S CA 1.578 59.784 58.200 0.010 0.000 0.983 268 S CB -0.235 62.958 63.200 -0.013 0.000 0.803 268 S HN 0.592 nan 8.310 nan 0.000 0.480 269 S N 0.228 115.938 115.700 0.017 0.000 2.593 269 S HA 0.235 4.615 4.470 -0.150 0.000 0.217 269 S C 0.728 175.336 174.600 0.014 0.000 0.966 269 S CA 0.380 58.582 58.200 0.004 0.000 0.914 269 S CB -0.118 63.065 63.200 -0.029 0.000 0.776 269 S HN 0.185 nan 8.310 nan 0.000 0.523 270 S N 0.773 116.520 115.700 0.078 0.000 3.476 270 S HA -0.214 4.166 4.470 -0.150 0.000 0.309 270 S C 1.040 175.647 174.600 0.011 0.000 1.222 270 S CA 1.086 59.353 58.200 0.112 0.000 0.922 270 S CB -1.631 61.605 63.200 0.060 0.000 1.023 270 S HN 0.798 nan 8.310 nan 0.000 0.591 271 K N -0.553 119.786 120.400 -0.102 0.000 2.097 271 K HA -0.082 4.148 4.320 -0.150 0.000 0.206 271 K C -0.137 176.214 176.600 -0.415 0.000 1.049 271 K CA 1.266 57.354 56.287 -0.330 0.000 0.933 271 K CB 0.085 32.258 32.500 -0.545 0.000 0.717 271 K HN 0.499 nan 8.250 nan 0.000 0.442 272 Y N 0.247 120.592 120.300 0.074 0.000 2.446 272 Y HA 0.176 4.637 4.550 -0.149 0.000 0.345 272 Y C 0.458 176.443 175.900 0.142 0.000 0.984 272 Y CA -1.375 56.766 58.100 0.068 0.000 1.058 272 Y CB 1.836 40.315 38.460 0.032 0.000 1.220 272 Y HN -0.053 nan 8.280 nan 0.000 0.455 273 D N 1.823 122.380 120.400 0.261 0.000 2.213 273 D HA 0.097 4.647 4.640 -0.150 0.000 0.205 273 D C 0.058 176.499 176.300 0.235 0.000 0.961 273 D CA 1.507 55.627 54.000 0.199 0.000 0.853 273 D CB 0.816 41.670 40.800 0.090 0.000 0.967 273 D HN 0.376 nan 8.370 nan 0.000 0.496 274 I N 0.855 121.518 120.570 0.155 0.000 2.619 274 I HA 0.314 4.394 4.170 -0.150 0.000 0.292 274 I C -0.823 175.283 176.117 -0.018 0.000 1.100 274 I CA -0.614 60.729 61.300 0.071 0.000 1.043 274 I CB 2.967 40.974 38.000 0.011 0.000 1.239 274 I HN -0.313 nan 8.210 nan 0.000 0.420 275 I N 4.726 125.266 120.570 -0.051 0.000 2.447 275 I HA 0.379 4.459 4.170 -0.150 0.000 0.287 275 I C -0.742 175.261 176.117 -0.190 0.000 1.023 275 I CA -0.506 60.706 61.300 -0.147 0.000 1.083 275 I CB 1.798 39.705 38.000 -0.154 0.000 1.245 275 I HN 0.563 nan 8.210 nan 0.000 0.434 276 N N 3.201 121.770 118.700 -0.218 0.000 2.456 276 N HA 0.549 5.199 4.740 -0.150 0.000 0.296 276 N C 0.562 175.689 175.510 -0.638 0.000 1.102 276 N CA -0.076 52.802 53.050 -0.286 0.000 0.924 276 N CB 1.586 40.062 38.487 -0.018 0.000 1.186 276 N HN 0.911 nan 8.380 nan 0.000 0.492 277 G N 1.153 109.625 108.800 -0.546 0.000 2.272 277 G HA2 -0.299 3.571 3.960 -0.150 0.000 0.280 277 G HA3 -0.299 3.571 3.960 -0.150 0.000 0.280 277 G C -0.104 174.464 174.900 -0.553 0.000 1.067 277 G CA -0.130 44.616 45.100 -0.590 0.000 0.902 277 G HN 0.407 nan 8.290 nan 0.000 0.500 278 M N -0.318 118.944 119.600 -0.563 0.000 2.233 278 M HA 0.353 4.743 4.480 -0.150 0.000 0.350 278 M C 1.183 177.269 176.300 -0.357 0.000 1.176 278 M CA -0.296 54.731 55.300 -0.455 0.000 1.150 278 M CB 1.405 33.726 32.600 -0.465 0.000 1.530 278 M HN 0.080 nan 8.290 nan 0.000 0.459 279 V N 3.103 122.920 119.914 -0.161 0.000 2.843 279 V HA -0.024 4.006 4.120 -0.150 0.000 0.305 279 V C 1.314 177.482 176.094 0.122 0.000 1.065 279 V CA 0.883 63.145 62.300 -0.063 0.000 1.116 279 V CB 1.668 33.457 31.823 -0.057 0.000 0.968 279 V HN 1.121 nan 8.190 nan 0.000 0.487 280 S N 3.006 118.776 115.700 0.117 0.000 2.399 280 S HA -0.159 4.221 4.470 -0.150 0.000 0.231 280 S C 1.863 176.563 174.600 0.167 0.000 1.022 280 S CA 1.397 59.711 58.200 0.190 0.000 0.983 280 S CB -0.690 62.562 63.200 0.086 0.000 0.803 280 S HN 1.302 nan 8.310 nan 0.000 0.480 281 S N 1.113 116.888 115.700 0.126 0.000 2.507 281 S HA -0.015 4.365 4.470 -0.150 0.000 0.235 281 S C 1.704 176.365 174.600 0.102 0.000 0.988 281 S CA 0.555 58.824 58.200 0.115 0.000 0.944 281 S CB -0.497 62.758 63.200 0.092 0.000 0.762 281 S HN 0.693 nan 8.310 nan 0.000 0.526 282 Q N -0.988 118.891 119.800 0.131 0.000 2.356 282 Q HA 0.182 4.432 4.340 -0.150 0.000 0.205 282 Q C 1.258 177.298 176.000 0.067 0.000 0.901 282 Q CA 0.115 55.979 55.803 0.103 0.000 0.938 282 Q CB -0.169 28.637 28.738 0.113 0.000 1.081 282 Q HN 0.739 nan 8.270 nan 0.000 0.517 283 Y N 2.214 122.440 120.300 -0.123 0.000 2.207 283 Y HA -0.279 4.181 4.550 -0.150 0.000 0.287 283 Y C 2.176 177.938 175.900 -0.230 0.000 1.156 283 Y CA 1.642 59.474 58.100 -0.448 0.000 1.182 283 Y CB 0.096 38.130 38.460 -0.709 0.000 0.979 283 Y HN -0.093 nan 8.280 nan 0.000 0.521 284 K N -0.028 120.295 120.400 -0.128 0.000 2.089 284 K HA -0.311 3.919 4.320 -0.150 0.000 0.210 284 K C 1.928 178.404 176.600 -0.206 0.000 1.048 284 K CA 2.447 58.645 56.287 -0.148 0.000 0.926 284 K CB -0.147 32.332 32.500 -0.036 0.000 0.714 284 K HN 0.541 nan 8.250 nan 0.000 0.448 285 Q N -0.537 119.168 119.800 -0.158 0.000 2.250 285 Q HA -0.025 4.225 4.340 -0.150 0.000 0.200 285 Q C 2.059 177.953 176.000 -0.176 0.000 0.941 285 Q CA 0.802 56.525 55.803 -0.134 0.000 0.872 285 Q CB 0.321 29.013 28.738 -0.077 0.000 0.965 285 Q HN 0.089 nan 8.270 nan 0.000 0.480 286 V N 1.595 121.380 119.914 -0.216 0.000 2.407 286 V HA -0.252 3.778 4.120 -0.150 0.000 0.248 286 V C 2.192 178.122 176.094 -0.272 0.000 1.055 286 V CA 1.715 63.892 62.300 -0.205 0.000 1.049 286 V CB -0.432 31.338 31.823 -0.088 0.000 0.662 286 V HN 0.285 nan 8.190 nan 0.000 0.455 287 K N 0.202 120.315 120.400 -0.479 0.000 2.211 287 K HA -0.148 4.082 4.320 -0.150 0.000 0.203 287 K C 1.529 177.994 176.600 -0.225 0.000 1.050 287 K CA 1.173 57.202 56.287 -0.430 0.000 0.945 287 K CB -0.069 32.023 32.500 -0.680 0.000 0.732 287 K HN 0.425 nan 8.250 nan 0.000 0.451 288 N N 0.590 119.175 118.700 -0.192 0.000 2.398 288 N HA 0.022 4.672 4.740 -0.150 0.000 0.188 288 N C -0.338 175.127 175.510 -0.075 0.000 1.122 288 N CA 0.325 53.305 53.050 -0.116 0.000 0.866 288 N CB 0.221 38.646 38.487 -0.103 0.000 0.970 288 N HN 0.120 nan 8.380 nan 0.000 0.462 289 L N 1.709 122.887 121.223 -0.075 0.000 2.295 289 L HA 0.181 4.431 4.340 -0.150 0.000 0.288 289 L C 0.380 177.281 176.870 0.052 0.000 1.079 289 L CA -0.258 54.570 54.840 -0.020 0.000 0.830 289 L CB 0.474 42.489 42.059 -0.074 0.000 1.200 289 L HN -0.215 nan 8.230 nan 0.000 0.438 290 K N 1.941 122.369 120.400 0.046 0.000 2.258 290 K HA 0.398 4.628 4.320 -0.150 0.000 0.264 290 K C 1.097 177.748 176.600 0.086 0.000 1.007 290 K CA 0.476 56.788 56.287 0.043 0.000 0.941 290 K CB 0.739 33.246 32.500 0.011 0.000 0.966 290 K HN 0.762 nan 8.250 nan 0.000 0.480 291 G N 0.900 109.706 108.800 0.010 0.000 2.175 291 G HA2 -0.265 3.605 3.960 -0.150 0.000 0.244 291 G HA3 -0.265 3.605 3.960 -0.150 0.000 0.244 291 G C -0.729 174.000 174.900 -0.285 0.000 0.982 291 G CA -0.216 44.823 45.100 -0.102 0.000 0.641 291 G HN 0.520 nan 8.290 nan 0.000 0.527 292 Y N -0.047 120.195 120.300 -0.096 0.000 2.442 292 Y HA 0.627 5.087 4.550 -0.150 0.000 0.344 292 Y C 0.232 176.032 175.900 -0.167 0.000 0.976 292 Y CA -0.941 57.086 58.100 -0.123 0.000 1.040 292 Y CB 1.932 40.353 38.460 -0.066 0.000 1.228 292 Y HN 0.085 nan 8.280 nan 0.000 0.451 293 K N 2.550 122.864 120.400 -0.144 0.000 2.213 293 K HA 0.583 4.813 4.320 -0.150 0.000 0.270 293 K C -1.404 175.195 176.600 -0.002 0.000 1.002 293 K CA -0.560 55.628 56.287 -0.165 0.000 0.868 293 K CB 0.898 33.123 32.500 -0.459 0.000 1.093 293 K HN 0.512 nan 8.250 nan 0.000 0.454 294 V N 6.920 126.885 119.914 0.087 0.000 2.356 294 V HA 0.160 4.190 4.120 -0.150 0.000 0.258 294 V C 0.378 176.633 176.094 0.269 0.000 1.065 294 V CA -0.501 61.926 62.300 0.213 0.000 0.935 294 V CB -0.004 31.997 31.823 0.298 0.000 1.061 294 V HN 0.714 nan 8.190 nan 0.000 0.484 295 L N 3.978 125.322 121.223 0.202 0.000 2.468 295 L HA 0.899 5.149 4.340 -0.150 0.000 0.254 295 L C 0.833 177.802 176.870 0.166 0.000 1.171 295 L CA -0.068 54.883 54.840 0.186 0.000 0.809 295 L CB 1.052 43.165 42.059 0.090 0.000 1.155 295 L HN 0.736 nan 8.230 nan 0.000 0.473 296 G N 0.121 108.978 108.800 0.094 0.000 2.547 296 G HA2 0.547 4.417 3.960 -0.150 0.000 0.291 296 G HA3 0.547 4.417 3.960 -0.150 0.000 0.291 296 G C -2.064 172.787 174.900 -0.082 0.000 1.471 296 G CA -0.436 44.576 45.100 -0.146 0.000 0.798 296 G HN 0.680 nan 8.290 nan 0.000 0.504 297 Q N -1.027 118.680 119.800 -0.156 0.000 2.804 297 Q HA 0.432 4.682 4.340 -0.150 0.000 0.302 297 Q C -1.327 174.633 176.000 -0.067 0.000 0.885 297 Q CA -1.058 54.702 55.803 -0.072 0.000 0.759 297 Q CB 1.026 29.718 28.738 -0.076 0.000 1.465 297 Q HN 0.480 nan 8.270 nan 0.000 0.432 298 Q N 0.516 120.312 119.800 -0.007 0.000 2.271 298 Q HA 0.440 4.691 4.340 -0.150 0.000 0.273 298 Q C -0.480 175.548 176.000 0.047 0.000 1.051 298 Q CA 0.186 55.991 55.803 0.003 0.000 0.901 298 Q CB 1.053 29.785 28.738 -0.011 0.000 1.174 298 Q HN 0.542 nan 8.270 nan 0.000 0.385 299 A N 3.613 126.461 122.820 0.046 0.000 2.450 299 A HA 0.116 4.346 4.320 -0.150 0.000 0.255 299 A C 0.118 177.787 177.584 0.143 0.000 1.096 299 A CA -0.172 51.926 52.037 0.103 0.000 0.778 299 A CB 0.115 19.153 19.000 0.063 0.000 1.031 299 A HN 0.909 nan 8.150 nan 0.000 0.494 300 M N 3.943 123.639 119.600 0.160 0.000 3.436 300 M HA 0.349 4.739 4.480 -0.150 0.000 0.240 300 M C -1.135 175.320 176.300 0.258 0.000 1.469 300 M CA 0.322 55.673 55.300 0.084 0.000 1.622 300 M CB -0.904 31.684 32.600 -0.020 0.000 1.098 300 M HN 0.716 nan 8.290 nan 0.000 0.568 301 Y N 1.891 122.280 120.300 0.149 0.000 2.552 301 Y HA 0.667 5.128 4.550 -0.149 0.000 0.337 301 Y C -2.225 173.858 175.900 0.305 0.000 1.094 301 Y CA -1.306 56.928 58.100 0.223 0.000 1.028 301 Y CB 1.320 39.882 38.460 0.169 0.000 1.321 301 Y HN 0.366 nan 8.280 nan 0.000 0.456 302 I N 4.507 124.853 120.570 -0.373 0.000 2.692 302 I HA 0.508 4.588 4.170 -0.150 0.000 0.293 302 I C -1.486 174.316 176.117 -0.525 0.000 1.200 302 I CA -0.460 60.700 61.300 -0.233 0.000 1.036 302 I CB 1.963 40.082 38.000 0.197 0.000 1.258 302 I HN 0.771 nan 8.210 nan 0.000 0.421 303 S N 8.151 123.660 115.700 -0.318 0.000 2.475 303 S HA 0.864 5.244 4.470 -0.150 0.000 0.298 303 S C -0.825 173.777 174.600 0.003 0.000 1.119 303 S CA -0.623 57.515 58.200 -0.102 0.000 1.085 303 S CB 1.660 64.892 63.200 0.054 0.000 1.028 303 S HN 0.616 nan 8.310 nan 0.000 0.489 304 L N 0.104 121.373 121.223 0.077 0.000 2.479 304 L HA 0.659 4.909 4.340 -0.150 0.000 0.255 304 L C -0.790 176.100 176.870 0.033 0.000 1.026 304 L CA -1.146 53.699 54.840 0.008 0.000 0.842 304 L CB 1.089 43.126 42.059 -0.037 0.000 1.444 304 L HN 0.959 nan 8.230 nan 0.000 0.409 305 M N 1.577 121.103 119.600 -0.124 0.000 2.157 305 M HA 0.511 4.901 4.480 -0.150 0.000 0.354 305 M C -1.775 174.343 176.300 -0.303 0.000 1.170 305 M CA -0.202 55.024 55.300 -0.123 0.000 1.060 305 M CB 0.871 33.332 32.600 -0.232 0.000 1.615 305 M HN 0.557 nan 8.290 nan 0.000 0.460 306 Y N 3.618 123.863 120.300 -0.091 0.000 2.387 306 Y HA 0.454 4.913 4.550 -0.151 0.000 0.330 306 Y C -1.099 174.783 175.900 -0.030 0.000 1.133 306 Y CA -0.221 57.861 58.100 -0.029 0.000 1.152 306 Y CB 1.238 39.821 38.460 0.205 0.000 1.215 306 Y HN 0.499 nan 8.280 nan 0.000 0.466 307 Y N 0.945 121.474 120.300 0.381 0.000 2.409 307 Y HA 0.244 4.703 4.550 -0.152 0.000 0.339 307 Y C 0.019 176.038 175.900 0.198 0.000 1.033 307 Y CA -1.791 56.463 58.100 0.256 0.000 1.094 307 Y CB 0.983 39.498 38.460 0.091 0.000 1.210 307 Y HN 0.496 nan 8.280 nan 0.000 0.456 308 N N 3.021 121.745 118.700 0.041 0.000 2.402 308 N HA 0.192 4.842 4.740 -0.150 0.000 0.252 308 N C -0.324 175.131 175.510 -0.092 0.000 1.118 308 N CA 0.301 53.122 53.050 -0.382 0.000 0.945 308 N CB 0.256 37.987 38.487 -1.260 0.000 1.147 308 N HN 0.768 nan 8.380 nan 0.000 0.495 309 L N 1.608 122.869 121.223 0.063 0.000 2.766 309 L HA 0.485 4.735 4.340 -0.150 0.000 0.242 309 L C 1.213 178.148 176.870 0.108 0.000 1.136 309 L CA -0.127 54.770 54.840 0.096 0.000 0.933 309 L CB 0.322 42.467 42.059 0.144 0.000 1.241 309 L HN 0.609 nan 8.230 nan 0.000 0.522 310 G N -1.227 107.667 108.800 0.156 0.000 2.512 310 G HA2 0.249 4.119 3.960 -0.150 0.000 0.186 310 G HA3 0.249 4.119 3.960 -0.150 0.000 0.186 310 G C -1.741 173.246 174.900 0.145 0.000 1.189 310 G CA -0.286 44.911 45.100 0.162 0.000 0.994 310 G HN 0.078 nan 8.290 nan 0.000 0.506 311 H N -1.285 117.699 119.070 -0.143 0.000 2.977 311 H HA 0.669 5.126 4.556 -0.165 0.000 0.350 311 H C -2.193 172.886 175.328 -0.415 0.000 1.238 311 H CA -0.957 54.818 56.048 -0.455 0.000 1.124 311 H CB 1.663 31.293 29.762 -0.219 0.000 1.866 311 H HN 0.611 nan 8.280 nan 0.000 0.550 312 Y N 1.449 121.326 120.300 -0.705 0.000 2.335 312 Y HA 0.233 4.772 4.550 -0.019 0.000 0.338 312 Y C -0.612 175.150 175.900 -0.230 0.000 0.977 312 Y CA -0.782 57.084 58.100 -0.391 0.000 1.114 312 Y CB 1.270 39.667 38.460 -0.105 0.000 1.182 312 Y HN 0.691 nan 8.280 nan 0.000 0.463 313 D N 4.776 124.713 120.400 -0.770 0.000 2.365 313 D HA 0.282 4.832 4.640 -0.150 0.000 0.237 313 D C 0.505 176.381 176.300 -0.707 0.000 1.190 313 D CA 0.412 54.103 54.000 -0.515 0.000 0.867 313 D CB 1.512 42.099 40.800 -0.355 0.000 1.050 313 D HN 0.784 nan 8.370 nan 0.000 0.491 314 A N 5.059 127.686 122.820 -0.322 0.000 1.898 314 A HA -0.102 4.128 4.320 -0.150 0.000 0.214 314 A C 1.994 179.498 177.584 -0.133 0.000 1.183 314 A CA 0.921 52.889 52.037 -0.115 0.000 0.622 314 A CB -0.265 18.779 19.000 0.073 0.000 0.824 314 A HN 0.605 nan 8.150 nan 0.000 0.444 315 K N -0.113 120.199 120.400 -0.146 0.000 2.097 315 K HA -0.147 4.083 4.320 -0.150 0.000 0.206 315 K C 0.721 177.205 176.600 -0.193 0.000 1.049 315 K CA 1.831 58.023 56.287 -0.159 0.000 0.933 315 K CB -0.189 32.238 32.500 -0.122 0.000 0.717 315 K HN 0.594 nan 8.250 nan 0.000 0.442 316 N N -0.164 118.424 118.700 -0.187 0.000 2.203 316 N HA 0.073 4.723 4.740 -0.150 0.000 0.207 316 N C -1.043 174.390 175.510 -0.128 0.000 1.130 316 N CA -0.041 52.918 53.050 -0.152 0.000 0.861 316 N CB 1.057 39.472 38.487 -0.121 0.000 1.005 316 N HN -0.061 nan 8.380 nan 0.000 0.507 317 S N 1.036 116.634 115.700 -0.170 0.000 3.356 317 S HA -0.214 4.166 4.470 -0.150 0.000 0.376 317 S C -0.511 174.081 174.600 -0.013 0.000 0.924 317 S CA 0.420 58.611 58.200 -0.014 0.000 1.316 317 S CB -1.058 62.309 63.200 0.277 0.000 0.922 317 S HN 0.481 nan 8.310 nan 0.000 0.553 318 I N 1.257 121.619 120.570 -0.347 0.000 2.680 318 I HA 0.373 4.453 4.170 -0.150 0.000 0.291 318 I C -1.020 174.967 176.117 -0.216 0.000 1.244 318 I CA -0.519 60.696 61.300 -0.143 0.000 1.042 318 I CB 1.496 39.437 38.000 -0.098 0.000 1.277 318 I HN 0.197 nan 8.210 nan 0.000 0.423 319 N N 6.068 124.794 118.700 0.043 0.000 2.458 319 N HA 0.385 5.035 4.740 -0.150 0.000 0.270 319 N C -1.168 174.301 175.510 -0.069 0.000 1.102 319 N CA -0.127 52.962 53.050 0.065 0.000 0.967 319 N CB 1.905 40.478 38.487 0.143 0.000 1.078 319 N HN 0.319 nan 8.380 nan 0.000 0.471 320 V N 2.746 122.549 119.914 -0.184 0.000 2.350 320 V HA 0.177 4.207 4.120 -0.150 0.000 0.285 320 V C 0.504 176.596 176.094 -0.003 0.000 1.014 320 V CA -0.733 61.492 62.300 -0.124 0.000 0.831 320 V CB 1.471 33.178 31.823 -0.193 0.000 1.000 320 V HN 0.570 nan 8.190 nan 0.000 0.433 321 Q N 3.922 123.746 119.800 0.039 0.000 2.837 321 Q HA 0.115 4.365 4.340 -0.150 0.000 0.235 321 Q C 0.057 176.102 176.000 0.075 0.000 1.348 321 Q CA -0.082 55.763 55.803 0.069 0.000 0.990 321 Q CB 0.182 28.949 28.738 0.048 0.000 1.570 321 Q HN 0.944 nan 8.270 nan 0.000 0.575 322 D N 1.446 121.907 120.400 0.102 0.000 2.582 322 D HA 0.030 4.580 4.640 -0.150 0.000 0.246 322 D C -0.092 176.246 176.300 0.062 0.000 1.334 322 D CA -0.438 53.614 54.000 0.086 0.000 0.805 322 D CB 0.108 40.971 40.800 0.105 0.000 1.087 322 D HN 0.227 nan 8.370 nan 0.000 0.499 323 R N 1.393 121.928 120.500 0.058 0.000 2.347 323 R HA 0.189 4.439 4.340 -0.150 0.000 0.304 323 R C -0.282 176.026 176.300 0.014 0.000 1.072 323 R CA -0.335 55.778 56.100 0.021 0.000 0.980 323 R CB 0.557 30.858 30.300 0.002 0.000 0.986 323 R HN -0.158 nan 8.270 nan 0.000 0.448 324 K N 3.106 123.508 120.400 0.005 0.000 2.278 324 K HA 0.063 4.293 4.320 -0.150 0.000 0.289 324 K C -0.405 176.202 176.600 0.011 0.000 1.080 324 K CA 0.199 56.494 56.287 0.012 0.000 0.934 324 K CB 1.029 33.534 32.500 0.008 0.000 1.093 324 K HN 0.476 nan 8.250 nan 0.000 0.459 325 T N 1.807 116.372 114.554 0.019 0.000 3.012 325 T HA 0.261 4.521 4.350 -0.150 0.000 0.330 325 T C -2.365 172.354 174.700 0.032 0.000 1.321 325 T CA -1.717 60.389 62.100 0.010 0.000 1.067 325 T CB 1.316 70.166 68.868 -0.030 0.000 1.235 325 T HN 0.113 nan 8.240 nan 0.000 0.479 326 P HA 0.116 nan 4.420 nan 0.000 0.223 326 P C 1.306 178.577 177.300 -0.048 0.000 1.144 326 P CA 0.665 63.821 63.100 0.093 0.000 0.783 326 P CB 0.052 31.750 31.700 -0.004 0.000 0.771 327 L N -0.871 120.277 121.223 -0.124 0.000 2.610 327 L HA -0.067 4.183 4.340 -0.150 0.000 0.232 327 L C 2.113 178.917 176.870 -0.110 0.000 1.149 327 L CA 0.649 55.357 54.840 -0.221 0.000 0.872 327 L CB -0.564 41.328 42.059 -0.280 0.000 0.992 327 L HN -0.007 nan 8.230 nan 0.000 0.447 328 Q N -0.249 119.541 119.800 -0.016 0.000 2.378 328 Q HA -0.008 4.242 4.340 -0.150 0.000 0.205 328 Q C -0.126 175.900 176.000 0.045 0.000 0.954 328 Q CA 0.651 56.477 55.803 0.040 0.000 0.901 328 Q CB -0.084 28.688 28.738 0.055 0.000 0.981 328 Q HN 0.446 nan 8.270 nan 0.000 0.483 329 D N 0.500 120.917 120.400 0.029 0.000 2.304 329 D HA 0.020 4.571 4.640 -0.150 0.000 0.250 329 D C 0.878 177.166 176.300 -0.020 0.000 1.107 329 D CA -0.005 54.019 54.000 0.040 0.000 0.885 329 D CB 1.131 42.000 40.800 0.114 0.000 1.192 329 D HN -0.001 nan 8.370 nan 0.000 0.436 330 Q N 1.976 121.766 119.800 -0.016 0.000 2.119 330 Q HA -0.173 4.077 4.340 -0.150 0.000 0.201 330 Q C 0.831 176.807 176.000 -0.039 0.000 0.972 330 Q CA 1.285 57.053 55.803 -0.058 0.000 0.847 330 Q CB 0.157 28.861 28.738 -0.058 0.000 0.903 330 Q HN 0.324 nan 8.270 nan 0.000 0.433 331 N N -0.601 118.102 118.700 0.004 0.000 2.244 331 N HA -0.120 4.530 4.740 -0.150 0.000 0.183 331 N C 1.521 177.027 175.510 -0.006 0.000 1.016 331 N CA 1.126 54.194 53.050 0.031 0.000 0.866 331 N CB 0.016 38.543 38.487 0.066 0.000 0.980 331 N HN 0.062 nan 8.380 nan 0.000 0.430 332 V N 0.731 120.603 119.914 -0.071 0.000 2.379 332 V HA -0.122 3.908 4.120 -0.150 0.000 0.245 332 V C 2.145 178.078 176.094 -0.269 0.000 1.044 332 V CA 1.401 63.579 62.300 -0.205 0.000 1.036 332 V CB -0.323 31.326 31.823 -0.291 0.000 0.664 332 V HN 0.269 nan 8.190 nan 0.000 0.453 333 R N -0.243 120.080 120.500 -0.293 0.000 2.092 333 R HA -0.151 4.099 4.340 -0.150 0.000 0.231 333 R C 2.411 178.625 176.300 -0.143 0.000 1.119 333 R CA 1.466 57.324 56.100 -0.403 0.000 0.970 333 R CB -0.283 29.811 30.300 -0.343 0.000 0.864 333 R HN 0.609 nan 8.270 nan 0.000 0.440 334 Q N 0.079 119.868 119.800 -0.018 0.000 2.079 334 Q HA -0.062 4.188 4.340 -0.150 0.000 0.200 334 Q C 2.257 178.427 176.000 0.284 0.000 0.974 334 Q CA 1.383 57.292 55.803 0.176 0.000 0.840 334 Q CB -0.117 28.791 28.738 0.283 0.000 0.898 334 Q HN 0.330 nan 8.270 nan 0.000 0.430 335 A N 1.190 124.133 122.820 0.205 0.000 1.883 335 A HA -0.196 4.034 4.320 -0.150 0.000 0.217 335 A C 2.059 179.771 177.584 0.213 0.000 1.186 335 A CA 1.293 53.467 52.037 0.228 0.000 0.624 335 A CB -0.752 18.307 19.000 0.098 0.000 0.822 335 A HN 0.311 nan 8.150 nan 0.000 0.444 336 I N -0.255 120.361 120.570 0.076 0.000 2.335 336 I HA -0.227 3.853 4.170 -0.150 0.000 0.251 336 I C 2.593 178.875 176.117 0.275 0.000 1.129 336 I CA 1.100 62.458 61.300 0.096 0.000 1.402 336 I CB -0.444 37.412 38.000 -0.240 0.000 1.069 336 I HN 0.418 nan 8.210 nan 0.000 0.424 337 G N -0.363 108.474 108.800 0.063 0.000 2.394 337 G HA2 -0.239 3.631 3.960 -0.150 0.000 0.215 337 G HA3 -0.239 3.631 3.960 -0.150 0.000 0.215 337 G C 1.404 176.352 174.900 0.079 0.000 1.165 337 G CA 0.387 45.388 45.100 -0.164 0.000 0.784 337 G HN 0.268 nan 8.290 nan 0.000 0.535 338 Y N 1.230 121.710 120.300 0.300 0.000 2.439 338 Y HA 0.187 4.647 4.550 -0.149 0.000 0.292 338 Y C 2.922 178.919 175.900 0.162 0.000 1.130 338 Y CA 0.281 58.534 58.100 0.256 0.000 1.254 338 Y CB -0.094 38.481 38.460 0.192 0.000 1.000 338 Y HN 0.269 nan 8.280 nan 0.000 0.554 339 A N -0.016 122.997 122.820 0.321 0.000 2.016 339 A HA -0.030 4.200 4.320 -0.150 0.000 0.217 339 A C 1.410 179.046 177.584 0.088 0.000 1.162 339 A CA 0.107 52.282 52.037 0.229 0.000 0.662 339 A CB -0.282 18.929 19.000 0.351 0.000 0.812 339 A HN 0.160 nan 8.150 nan 0.000 0.450 340 R N 1.289 121.820 120.500 0.052 0.000 2.679 340 R HA 0.048 4.299 4.340 -0.150 0.000 0.268 340 R C -0.575 175.755 176.300 0.050 0.000 1.044 340 R CA 0.417 56.469 56.100 -0.080 0.000 1.105 340 R CB 0.120 30.264 30.300 -0.259 0.000 0.989 340 R HN 0.607 nan 8.270 nan 0.000 0.447 341 N N 1.853 120.637 118.700 0.140 0.000 2.908 341 N HA 0.027 4.677 4.740 -0.150 0.000 0.316 341 N C 0.576 176.205 175.510 0.197 0.000 1.619 341 N CA -0.204 52.928 53.050 0.137 0.000 1.045 341 N CB 0.626 39.164 38.487 0.085 0.000 1.357 341 N HN 0.210 nan 8.380 nan 0.000 0.501 342 V N 0.547 120.572 119.914 0.185 0.000 2.287 342 V HA -0.270 3.760 4.120 -0.150 0.000 0.248 342 V C 2.647 178.819 176.094 0.130 0.000 1.053 342 V CA 2.340 64.753 62.300 0.188 0.000 1.027 342 V CB -0.957 30.920 31.823 0.090 0.000 0.646 342 V HN 0.588 nan 8.190 nan 0.000 0.447 343 A N -0.364 122.510 122.820 0.090 0.000 1.883 343 A HA -0.307 3.924 4.320 -0.150 0.000 0.217 343 A C 2.309 179.924 177.584 0.051 0.000 1.186 343 A CA 2.182 54.258 52.037 0.065 0.000 0.624 343 A CB -0.582 18.450 19.000 0.053 0.000 0.822 343 A HN 0.625 nan 8.150 nan 0.000 0.444 344 E N -0.439 119.790 120.200 0.049 0.000 2.077 344 E HA -0.131 4.129 4.350 -0.150 0.000 0.193 344 E C 1.894 178.498 176.600 0.006 0.000 0.989 344 E CA 1.355 57.763 56.400 0.015 0.000 0.800 344 E CB -0.117 29.592 29.700 0.015 0.000 0.746 344 E HN 0.322 nan 8.360 nan 0.000 0.452 345 V N 1.520 121.480 119.914 0.076 0.000 2.343 345 V HA -0.245 3.785 4.120 -0.150 0.000 0.247 345 V C 1.698 177.893 176.094 0.168 0.000 1.051 345 V CA 2.110 64.508 62.300 0.164 0.000 1.036 345 V CB -0.475 31.450 31.823 0.170 0.000 0.654 345 V HN 0.278 nan 8.190 nan 0.000 0.451 346 D N 0.309 120.780 120.400 0.118 0.000 2.097 346 D HA -0.126 4.424 4.640 -0.150 0.000 0.195 346 D C 2.000 178.325 176.300 0.042 0.000 0.989 346 D CA 1.143 55.203 54.000 0.098 0.000 0.827 346 D CB -0.459 40.392 40.800 0.086 0.000 0.966 346 D HN 0.347 nan 8.370 nan 0.000 0.456 347 N N 0.213 118.913 118.700 -0.001 0.000 2.453 347 N HA -0.111 4.539 4.740 -0.150 0.000 0.183 347 N C 1.484 176.926 175.510 -0.113 0.000 1.041 347 N CA 0.552 53.579 53.050 -0.038 0.000 0.900 347 N CB 0.098 38.564 38.487 -0.035 0.000 0.961 347 N HN 0.265 nan 8.380 nan 0.000 0.443 348 K N -0.965 119.301 120.400 -0.223 0.000 2.244 348 K HA 0.140 4.371 4.320 -0.150 0.000 0.200 348 K C 0.509 176.769 176.600 -0.566 0.000 1.052 348 K CA 0.491 56.475 56.287 -0.504 0.000 0.980 348 K CB 0.266 32.258 32.500 -0.847 0.000 0.838 348 K HN -0.038 nan 8.250 nan 0.000 0.481 349 F N -0.600 119.349 119.950 -0.002 0.000 2.752 349 F HA 0.140 4.578 4.527 -0.150 0.000 0.310 349 F C 1.854 177.661 175.800 0.011 0.000 1.097 349 F CA -0.017 57.982 58.000 -0.002 0.000 1.238 349 F CB 0.723 39.715 39.000 -0.015 0.000 1.061 349 F HN -0.029 nan 8.300 nan 0.000 0.591 350 S N -1.012 114.783 115.700 0.159 0.000 2.556 350 S HA 0.067 4.447 4.470 -0.150 0.000 0.216 350 S C 0.510 175.154 174.600 0.073 0.000 0.970 350 S CA -0.094 58.176 58.200 0.116 0.000 0.912 350 S CB -0.566 62.696 63.200 0.102 0.000 0.790 350 S HN 0.314 nan 8.310 nan 0.000 0.504 351 N N 1.625 120.364 118.700 0.066 0.000 2.721 351 N HA -0.180 4.470 4.740 -0.150 0.000 0.249 351 N C 0.827 176.358 175.510 0.035 0.000 1.072 351 N CA 1.075 54.164 53.050 0.065 0.000 0.710 351 N CB -1.879 36.684 38.487 0.127 0.000 0.993 351 N HN 1.120 nan 8.380 nan 0.000 0.547 352 G N -1.289 107.526 108.800 0.025 0.000 2.155 352 G HA2 -0.333 3.537 3.960 -0.150 0.000 0.257 352 G HA3 -0.333 3.537 3.960 -0.150 0.000 0.257 352 G C 0.870 175.773 174.900 0.005 0.000 0.983 352 G CA 0.627 45.739 45.100 0.020 0.000 0.676 352 G HN 0.471 nan 8.290 nan 0.000 0.528 353 L N 0.013 121.227 121.223 -0.015 0.000 2.408 353 L HA 0.245 4.496 4.340 -0.150 0.000 0.215 353 L C 1.206 178.089 176.870 0.021 0.000 1.081 353 L CA 0.730 55.545 54.840 -0.041 0.000 0.840 353 L CB 0.256 42.255 42.059 -0.100 0.000 1.002 353 L HN 0.208 nan 8.230 nan 0.000 0.468 354 S N -0.140 115.593 115.700 0.055 0.000 2.429 354 S HA 0.359 4.740 4.470 -0.150 0.000 0.302 354 S C -0.074 174.587 174.600 0.102 0.000 1.115 354 S CA -0.370 57.887 58.200 0.095 0.000 1.095 354 S CB 1.457 64.718 63.200 0.103 0.000 0.987 354 S HN 0.018 nan 8.310 nan 0.000 0.474 355 T N 5.594 120.231 114.554 0.139 0.000 2.771 355 T HA 0.402 4.662 4.350 -0.150 0.000 0.281 355 T C -2.645 172.109 174.700 0.090 0.000 0.982 355 T CA -1.595 60.587 62.100 0.137 0.000 0.978 355 T CB 1.206 70.195 68.868 0.201 0.000 0.930 355 T HN 0.225 nan 8.240 nan 0.000 0.447 356 P HA 0.227 nan 4.420 nan 0.000 0.264 356 P C -0.831 176.396 177.300 -0.123 0.000 1.193 356 P CA -0.223 62.861 63.100 -0.026 0.000 0.763 356 P CB 0.290 32.001 31.700 0.018 0.000 0.810 357 A N 3.526 126.133 122.820 -0.355 0.000 2.354 357 A HA 0.200 4.430 4.320 -0.150 0.000 0.269 357 A C 1.295 178.742 177.584 -0.229 0.000 1.109 357 A CA -0.408 51.207 52.037 -0.703 0.000 0.800 357 A CB 0.048 18.316 19.000 -1.220 0.000 1.045 357 A HN 0.667 nan 8.150 nan 0.000 0.489 358 N N 0.471 119.154 118.700 -0.028 0.000 2.388 358 N HA 0.008 4.658 4.740 -0.150 0.000 0.176 358 N C 0.285 175.839 175.510 0.075 0.000 1.062 358 N CA 0.931 54.014 53.050 0.056 0.000 0.895 358 N CB 0.085 38.638 38.487 0.110 0.000 1.018 358 N HN 0.719 nan 8.380 nan 0.000 0.456 359 S N -1.143 114.645 115.700 0.146 0.000 2.790 359 S HA 0.460 4.840 4.470 -0.150 0.000 0.292 359 S C 0.334 175.073 174.600 0.231 0.000 1.197 359 S CA -0.822 57.471 58.200 0.155 0.000 0.851 359 S CB 0.603 63.912 63.200 0.182 0.000 1.217 359 S HN -0.035 nan 8.310 nan 0.000 0.526 360 L N -0.255 121.092 121.223 0.208 0.000 2.446 360 L HA 0.394 4.644 4.340 -0.150 0.000 0.219 360 L C -0.311 176.804 176.870 0.409 0.000 1.116 360 L CA 0.455 55.460 54.840 0.274 0.000 0.844 360 L CB -0.172 42.006 42.059 0.198 0.000 0.970 360 L HN 0.488 nan 8.230 nan 0.000 0.457 361 I N 0.937 121.742 120.570 0.392 0.000 2.312 361 I HA 0.206 4.286 4.170 -0.150 0.000 0.291 361 I C -2.107 174.118 176.117 0.181 0.000 1.031 361 I CA -2.015 59.481 61.300 0.326 0.000 1.293 361 I CB 0.639 38.791 38.000 0.252 0.000 1.403 361 I HN -0.219 nan 8.210 nan 0.000 0.484 362 P HA 0.198 nan 4.420 nan 0.000 0.274 362 P C -2.133 174.909 177.300 -0.430 0.000 1.237 362 P CA -1.374 61.456 63.100 -0.449 0.000 0.793 362 P CB 0.118 31.766 31.700 -0.087 0.000 0.977 363 P HA -0.122 nan 4.420 nan 0.000 0.221 363 P C 1.480 178.646 177.300 -0.223 0.000 1.145 363 P CA 0.892 63.792 63.100 -0.333 0.000 0.795 363 P CB -0.237 31.288 31.700 -0.290 0.000 0.775 364 I N -1.612 118.784 120.570 -0.290 0.000 2.264 364 I HA -0.194 3.886 4.170 -0.150 0.000 0.248 364 I C 0.372 176.257 176.117 -0.388 0.000 1.111 364 I CA 1.257 62.345 61.300 -0.354 0.000 1.382 364 I CB -0.068 37.644 38.000 -0.481 0.000 1.060 364 I HN -0.226 nan 8.210 nan 0.000 0.418 365 F N 1.713 121.641 119.950 -0.037 0.000 2.606 365 F HA 0.217 4.655 4.527 -0.149 0.000 0.347 365 F C 1.505 177.238 175.800 -0.110 0.000 1.207 365 F CA -0.209 57.770 58.000 -0.035 0.000 1.306 365 F CB -0.524 38.489 39.000 0.022 0.000 1.657 365 F HN -0.077 nan 8.300 nan 0.000 0.606 366 K N 0.676 121.058 120.400 -0.031 0.000 2.152 366 K HA -0.248 3.982 4.320 -0.150 0.000 0.206 366 K C 2.112 178.626 176.600 -0.144 0.000 1.048 366 K CA 1.354 57.592 56.287 -0.082 0.000 0.933 366 K CB 0.037 32.487 32.500 -0.082 0.000 0.721 366 K HN 0.551 nan 8.250 nan 0.000 0.447 367 Q N -0.633 119.000 119.800 -0.277 0.000 2.181 367 Q HA -0.149 4.101 4.340 -0.150 0.000 0.205 367 Q C 0.410 176.055 176.000 -0.591 0.000 0.980 367 Q CA 1.396 56.884 55.803 -0.524 0.000 0.862 367 Q CB 0.110 28.337 28.738 -0.851 0.000 0.905 367 Q HN 0.271 nan 8.270 nan 0.000 0.429 368 F N 0.139 119.998 119.950 -0.151 0.000 2.684 368 F HA 0.197 4.635 4.527 -0.148 0.000 0.298 368 F C 0.127 175.843 175.800 -0.141 0.000 1.120 368 F CA -0.273 57.563 58.000 -0.273 0.000 1.332 368 F CB 0.403 38.892 39.000 -0.850 0.000 0.986 368 F HN -0.148 nan 8.300 nan 0.000 0.524 369 T N -2.713 111.863 114.554 0.037 0.000 2.895 369 T HA 0.655 4.915 4.350 -0.150 0.000 0.283 369 T C -0.197 174.534 174.700 0.053 0.000 1.014 369 T CA -0.870 61.263 62.100 0.054 0.000 1.037 369 T CB 2.187 71.059 68.868 0.006 0.000 1.006 369 T HN -0.017 nan 8.240 nan 0.000 0.468 370 S N 0.323 116.069 115.700 0.076 0.000 2.571 370 S HA 0.434 4.815 4.470 -0.150 0.000 0.284 370 S C 1.140 175.779 174.600 0.065 0.000 1.128 370 S CA -0.260 57.978 58.200 0.064 0.000 0.970 370 S CB 1.441 64.686 63.200 0.074 0.000 1.039 370 S HN 0.970 nan 8.310 nan 0.000 0.485 371 S N 3.097 118.827 115.700 0.050 0.000 2.481 371 S HA -0.067 4.313 4.470 -0.150 0.000 0.231 371 S C 1.932 176.557 174.600 0.042 0.000 0.996 371 S CA 1.359 59.588 58.200 0.050 0.000 0.942 371 S CB -0.357 62.866 63.200 0.038 0.000 0.768 371 S HN 0.680 nan 8.310 nan 0.000 0.520 372 S N 0.889 116.612 115.700 0.038 0.000 2.399 372 S HA 0.014 4.394 4.470 -0.150 0.000 0.231 372 S C 0.682 175.299 174.600 0.027 0.000 1.022 372 S CA 0.552 58.770 58.200 0.029 0.000 0.983 372 S CB -0.660 62.557 63.200 0.028 0.000 0.803 372 S HN 0.421 nan 8.310 nan 0.000 0.480 373 V N 4.273 124.211 119.914 0.039 0.000 2.403 373 V HA 0.193 4.223 4.120 -0.150 0.000 0.265 373 V C 0.185 176.291 176.094 0.020 0.000 1.034 373 V CA -0.052 62.266 62.300 0.031 0.000 1.036 373 V CB 0.221 32.076 31.823 0.054 0.000 1.032 373 V HN 0.245 nan 8.190 nan 0.000 0.478 374 K N 4.068 124.463 120.400 -0.008 0.000 2.201 374 K HA 0.578 4.808 4.320 -0.150 0.000 0.278 374 K C 0.579 177.126 176.600 -0.088 0.000 1.027 374 K CA 0.086 56.356 56.287 -0.029 0.000 0.909 374 K CB 2.115 34.598 32.500 -0.028 0.000 1.062 374 K HN 0.733 nan 8.250 nan 0.000 0.465 375 G N 0.929 109.663 108.800 -0.110 0.000 3.392 375 G HA2 0.206 4.076 3.960 -0.150 0.000 0.185 375 G HA3 0.206 4.076 3.960 -0.150 0.000 0.185 375 G C -0.575 174.058 174.900 -0.443 0.000 1.206 375 G CA -0.135 44.832 45.100 -0.222 0.000 0.776 375 G HN 0.523 nan 8.290 nan 0.000 0.697 376 Y N 1.333 121.530 120.300 -0.171 0.000 2.720 376 Y HA 0.233 4.693 4.550 -0.149 0.000 0.268 376 Y C 2.132 177.975 175.900 -0.095 0.000 1.142 376 Y CA -0.152 57.815 58.100 -0.221 0.000 1.193 376 Y CB 0.843 39.104 38.460 -0.332 0.000 1.176 376 Y HN 0.482 nan 8.280 nan 0.000 0.542 377 E N 0.914 121.140 120.200 0.043 0.000 2.347 377 E HA -0.111 4.150 4.350 -0.150 0.000 0.196 377 E C 0.180 176.816 176.600 0.061 0.000 1.008 377 E CA 0.703 57.127 56.400 0.039 0.000 0.852 377 E CB 0.300 30.017 29.700 0.028 0.000 0.783 377 E HN 0.302 nan 8.360 nan 0.000 0.505 378 K N 1.273 121.722 120.400 0.081 0.000 2.323 378 K HA 0.127 4.357 4.320 -0.150 0.000 0.259 378 K C -0.676 176.011 176.600 0.145 0.000 0.947 378 K CA -0.589 55.754 56.287 0.092 0.000 0.819 378 K CB 1.706 34.250 32.500 0.073 0.000 1.109 378 K HN -0.067 nan 8.250 nan 0.000 0.429 379 Q N 2.774 122.648 119.800 0.124 0.000 2.311 379 Q HA -0.023 4.227 4.340 -0.150 0.000 0.272 379 Q C -1.111 174.969 176.000 0.133 0.000 1.012 379 Q CA 0.530 56.421 55.803 0.147 0.000 0.891 379 Q CB 0.715 29.515 28.738 0.102 0.000 1.201 379 Q HN 0.481 nan 8.270 nan 0.000 0.391 380 D N 5.119 125.620 120.400 0.169 0.000 2.346 380 D HA 0.150 4.700 4.640 -0.150 0.000 0.255 380 D C 0.451 176.780 176.300 0.048 0.000 1.276 380 D CA -0.149 53.882 54.000 0.050 0.000 0.941 380 D CB 0.789 41.533 40.800 -0.094 0.000 1.199 380 D HN 0.694 nan 8.370 nan 0.000 0.537 381 L N 1.562 122.816 121.223 0.051 0.000 2.093 381 L HA -0.090 4.161 4.340 -0.150 0.000 0.208 381 L C 1.779 178.666 176.870 0.028 0.000 1.085 381 L CA 0.835 55.710 54.840 0.058 0.000 0.755 381 L CB 0.071 42.161 42.059 0.052 0.000 0.904 381 L HN 0.266 nan 8.230 nan 0.000 0.435 382 D N 0.150 120.548 120.400 -0.004 0.000 2.097 382 D HA -0.206 4.344 4.640 -0.150 0.000 0.195 382 D C 2.097 178.371 176.300 -0.044 0.000 0.989 382 D CA 1.191 55.180 54.000 -0.019 0.000 0.827 382 D CB -0.022 40.762 40.800 -0.028 0.000 0.966 382 D HN 0.221 nan 8.370 nan 0.000 0.456 383 K N 0.674 121.010 120.400 -0.106 0.000 2.097 383 K HA -0.071 4.159 4.320 -0.150 0.000 0.205 383 K C 2.031 178.566 176.600 -0.107 0.000 1.050 383 K CA 1.035 57.216 56.287 -0.177 0.000 0.938 383 K CB 0.028 32.284 32.500 -0.407 0.000 0.718 383 K HN -0.004 nan 8.250 nan 0.000 0.442 384 A N 1.818 124.617 122.820 -0.034 0.000 1.883 384 A HA -0.205 4.025 4.320 -0.150 0.000 0.217 384 A C 1.852 179.476 177.584 0.066 0.000 1.186 384 A CA 1.750 53.838 52.037 0.084 0.000 0.624 384 A CB -0.675 18.423 19.000 0.163 0.000 0.822 384 A HN 0.365 nan 8.150 nan 0.000 0.444 385 N N -0.283 118.448 118.700 0.051 0.000 2.120 385 N HA -0.170 4.480 4.740 -0.150 0.000 0.188 385 N C 1.779 177.316 175.510 0.045 0.000 1.024 385 N CA 1.651 54.732 53.050 0.052 0.000 0.852 385 N CB -0.327 38.186 38.487 0.043 0.000 1.003 385 N HN 0.656 nan 8.380 nan 0.000 0.424 386 K N 1.137 121.549 120.400 0.020 0.000 2.026 386 K HA -0.047 4.183 4.320 -0.150 0.000 0.208 386 K C 2.190 178.808 176.600 0.029 0.000 1.048 386 K CA 0.773 57.069 56.287 0.015 0.000 0.929 386 K CB -0.136 32.356 32.500 -0.013 0.000 0.713 386 K HN 0.058 nan 8.250 nan 0.000 0.439 387 L N 0.917 122.157 121.223 0.028 0.000 2.079 387 L HA -0.216 4.034 4.340 -0.150 0.000 0.210 387 L C 2.373 179.291 176.870 0.079 0.000 1.081 387 L CA 1.092 55.962 54.840 0.049 0.000 0.752 387 L CB -0.289 41.809 42.059 0.064 0.000 0.896 387 L HN 0.243 nan 8.230 nan 0.000 0.433 388 L N -0.997 120.277 121.223 0.086 0.000 2.109 388 L HA -0.179 4.071 4.340 -0.150 0.000 0.207 388 L C 2.214 179.191 176.870 0.178 0.000 1.086 388 L CA 0.814 55.733 54.840 0.131 0.000 0.760 388 L CB -0.499 41.612 42.059 0.087 0.000 0.910 388 L HN 0.265 nan 8.230 nan 0.000 0.437 389 D N 0.465 120.935 120.400 0.116 0.000 2.078 389 D HA -0.208 4.342 4.640 -0.150 0.000 0.193 389 D C 1.771 178.119 176.300 0.080 0.000 0.990 389 D CA 1.606 55.663 54.000 0.096 0.000 0.827 389 D CB -0.173 40.664 40.800 0.061 0.000 0.975 389 D HN 0.509 nan 8.370 nan 0.000 0.451 390 E N 0.349 120.586 120.200 0.063 0.000 2.526 390 E HA -0.123 4.137 4.350 -0.150 0.000 0.198 390 E C 0.553 177.186 176.600 0.055 0.000 1.091 390 E CA 0.561 56.988 56.400 0.045 0.000 0.880 390 E CB 0.106 29.824 29.700 0.030 0.000 0.873 390 E HN 0.133 nan 8.360 nan 0.000 0.527 391 D N -0.347 120.111 120.400 0.096 0.000 2.423 391 D HA 0.115 4.665 4.640 -0.150 0.000 0.212 391 D C 1.187 177.523 176.300 0.060 0.000 1.060 391 D CA 1.162 55.232 54.000 0.116 0.000 0.872 391 D CB 0.657 41.586 40.800 0.214 0.000 1.012 391 D HN 0.276 nan 8.370 nan 0.000 0.503 392 G N -0.550 108.271 108.800 0.035 0.000 2.273 392 G HA2 -0.161 3.709 3.960 -0.150 0.000 0.162 392 G HA3 -0.161 3.709 3.960 -0.150 0.000 0.162 392 G C -0.554 174.212 174.900 -0.222 0.000 1.006 392 G CA -0.480 44.544 45.100 -0.126 0.000 0.704 392 G HN 0.087 nan 8.290 nan 0.000 0.487 393 W N 3.223 124.529 121.300 0.010 0.000 2.317 393 W HA 0.586 5.155 4.660 -0.152 0.000 0.327 393 W C 0.735 177.269 176.519 0.024 0.000 1.036 393 W CA -0.727 56.629 57.345 0.017 0.000 1.419 393 W CB 0.663 30.133 29.460 0.018 0.000 1.253 393 W HN 0.286 nan 8.180 nan 0.000 0.392 394 K N 2.565 123.065 120.400 0.168 0.000 2.201 394 K HA 0.572 4.802 4.320 -0.150 0.000 0.278 394 K C -0.519 176.164 176.600 0.139 0.000 1.027 394 K CA -1.038 55.321 56.287 0.120 0.000 0.909 394 K CB 1.602 34.135 32.500 0.055 0.000 1.062 394 K HN 0.316 nan 8.250 nan 0.000 0.465 395 L N 3.003 124.296 121.223 0.116 0.000 2.455 395 L HA 0.083 4.333 4.340 -0.150 0.000 0.272 395 L C -0.259 176.658 176.870 0.079 0.000 1.174 395 L CA 0.371 55.273 54.840 0.103 0.000 0.869 395 L CB 0.323 42.425 42.059 0.071 0.000 1.130 395 L HN 0.781 nan 8.230 nan 0.000 0.474 396 N N 3.874 122.626 118.700 0.086 0.000 2.422 396 N HA 0.062 4.712 4.740 -0.150 0.000 0.264 396 N C 0.562 176.092 175.510 0.034 0.000 1.063 396 N CA -0.228 52.862 53.050 0.067 0.000 0.959 396 N CB 1.105 39.647 38.487 0.092 0.000 1.087 396 N HN 0.562 nan 8.380 nan 0.000 0.483 397 K N 1.768 122.183 120.400 0.025 0.000 2.147 397 K HA -0.044 4.186 4.320 -0.150 0.000 0.205 397 K C 1.419 178.021 176.600 0.004 0.000 1.049 397 K CA 0.989 57.282 56.287 0.010 0.000 0.936 397 K CB 0.038 32.545 32.500 0.012 0.000 0.722 397 K HN 0.479 nan 8.250 nan 0.000 0.446 398 S N 0.375 116.085 115.700 0.016 0.000 2.325 398 S HA -0.100 4.281 4.470 -0.150 0.000 0.214 398 S C 2.172 176.780 174.600 0.014 0.000 1.031 398 S CA 1.947 60.159 58.200 0.018 0.000 0.972 398 S CB -0.505 62.714 63.200 0.032 0.000 0.908 398 S HN 0.562 nan 8.310 nan 0.000 0.453 399 T N -1.087 113.489 114.554 0.037 0.000 2.904 399 T HA 0.264 4.524 4.350 -0.150 0.000 0.267 399 T C 1.634 176.267 174.700 -0.112 0.000 1.059 399 T CA 1.187 63.322 62.100 0.059 0.000 1.137 399 T CB -0.621 68.361 68.868 0.190 0.000 0.879 399 T HN 0.768 nan 8.240 nan 0.000 0.467 400 G N 0.377 109.089 108.800 -0.146 0.000 2.132 400 G HA2 -0.185 3.685 3.960 -0.150 0.000 0.234 400 G HA3 -0.185 3.685 3.960 -0.150 0.000 0.234 400 G C -0.266 174.353 174.900 -0.469 0.000 0.989 400 G CA 0.146 45.056 45.100 -0.316 0.000 0.676 400 G HN 0.649 nan 8.290 nan 0.000 0.522 401 Y N -0.330 120.012 120.300 0.070 0.000 2.512 401 Y HA 0.687 5.148 4.550 -0.149 0.000 0.348 401 Y C 0.875 176.836 175.900 0.101 0.000 0.990 401 Y CA -1.359 56.787 58.100 0.077 0.000 1.033 401 Y CB 1.159 39.663 38.460 0.073 0.000 1.259 401 Y HN 0.138 nan 8.280 nan 0.000 0.461 402 R N 1.662 122.336 120.500 0.291 0.000 2.594 402 R HA 0.349 4.599 4.340 -0.150 0.000 0.272 402 R C -0.745 175.788 176.300 0.388 0.000 1.074 402 R CA -0.246 56.030 56.100 0.293 0.000 1.105 402 R CB 0.585 31.062 30.300 0.294 0.000 1.008 402 R HN 0.697 nan 8.270 nan 0.000 0.472 403 E N 1.033 121.454 120.200 0.368 0.000 2.367 403 E HA 0.351 4.611 4.350 -0.150 0.000 0.273 403 E C -1.218 175.420 176.600 0.063 0.000 0.903 403 E CA -0.923 55.654 56.400 0.294 0.000 0.764 403 E CB 2.830 32.625 29.700 0.157 0.000 1.252 403 E HN 0.257 nan 8.360 nan 0.000 0.446 404 K N 1.688 121.984 120.400 -0.174 0.000 2.553 404 K HA 0.136 4.366 4.320 -0.150 0.000 0.250 404 K C -1.155 175.281 176.600 -0.274 0.000 0.953 404 K CA -0.352 55.645 56.287 -0.483 0.000 0.800 404 K CB 1.077 32.787 32.500 -1.316 0.000 1.243 404 K HN 0.517 nan 8.250 nan 0.000 0.435 405 D N 2.688 122.974 120.400 -0.191 0.000 3.039 405 D HA -0.203 4.347 4.640 -0.150 0.000 0.222 405 D C 0.642 176.911 176.300 -0.051 0.000 1.179 405 D CA 2.094 56.029 54.000 -0.108 0.000 0.880 405 D CB -0.765 39.971 40.800 -0.107 0.000 1.115 405 D HN 1.105 nan 8.370 nan 0.000 0.416 406 G N 0.283 109.063 108.800 -0.032 0.000 2.199 406 G HA2 -0.370 3.500 3.960 -0.150 0.000 0.254 406 G HA3 -0.370 3.500 3.960 -0.150 0.000 0.254 406 G C 0.322 175.245 174.900 0.038 0.000 0.982 406 G CA 0.721 45.826 45.100 0.009 0.000 0.632 406 G HN 0.543 nan 8.290 nan 0.000 0.529 407 K N 1.365 121.789 120.400 0.039 0.000 2.312 407 K HA 0.373 4.604 4.320 -0.150 0.000 0.287 407 K C 0.249 176.962 176.600 0.190 0.000 1.062 407 K CA -0.372 55.972 56.287 0.095 0.000 0.934 407 K CB 0.395 32.952 32.500 0.095 0.000 1.027 407 K HN 0.389 nan 8.250 nan 0.000 0.478 408 E N 3.787 124.086 120.200 0.164 0.000 2.354 408 E HA 0.003 4.263 4.350 -0.150 0.000 0.269 408 E C -0.552 176.153 176.600 0.175 0.000 1.036 408 E CA -0.613 55.895 56.400 0.181 0.000 0.876 408 E CB 0.679 30.441 29.700 0.102 0.000 1.009 408 E HN 0.394 nan 8.360 nan 0.000 0.416 409 L N 4.469 125.782 121.223 0.150 0.000 2.382 409 L HA 0.109 4.359 4.340 -0.150 0.000 0.259 409 L C -0.536 176.245 176.870 -0.149 0.000 1.291 409 L CA 0.677 55.453 54.840 -0.106 0.000 1.176 409 L CB -0.329 41.518 42.059 -0.353 0.000 1.373 409 L HN 0.227 nan 8.230 nan 0.000 0.426 410 S N 4.431 120.067 115.700 -0.106 0.000 2.456 410 S HA 0.757 5.137 4.470 -0.150 0.000 0.316 410 S C -0.595 173.955 174.600 -0.083 0.000 1.089 410 S CA -0.635 57.495 58.200 -0.118 0.000 1.101 410 S CB 0.473 63.622 63.200 -0.084 0.000 0.995 410 S HN 0.474 nan 8.310 nan 0.000 0.468 411 L N 3.915 125.090 121.223 -0.081 0.000 2.333 411 L HA 0.699 4.949 4.340 -0.150 0.000 0.263 411 L C -0.905 176.002 176.870 0.062 0.000 1.014 411 L CA -1.198 53.620 54.840 -0.037 0.000 0.820 411 L CB 2.221 44.208 42.059 -0.120 0.000 1.352 411 L HN 0.317 nan 8.230 nan 0.000 0.421 412 V N 1.085 121.086 119.914 0.145 0.000 2.398 412 V HA 0.261 4.291 4.120 -0.150 0.000 0.286 412 V C -1.117 175.212 176.094 0.391 0.000 1.026 412 V CA -0.558 61.901 62.300 0.265 0.000 0.868 412 V CB 1.389 33.397 31.823 0.309 0.000 0.982 412 V HN 0.448 nan 8.190 nan 0.000 0.443 413 Y N 4.658 125.109 120.300 0.251 0.000 2.417 413 Y HA 0.662 5.122 4.550 -0.151 0.000 0.336 413 Y C 0.379 176.450 175.900 0.284 0.000 0.961 413 Y CA -1.897 56.369 58.100 0.276 0.000 1.215 413 Y CB 1.122 39.769 38.460 0.310 0.000 1.120 413 Y HN 0.678 nan 8.280 nan 0.000 0.499 414 A N 6.264 129.206 122.820 0.203 0.000 3.004 414 A HA 0.650 4.880 4.320 -0.150 0.000 0.286 414 A C 0.411 177.821 177.584 -0.290 0.000 1.632 414 A CA 0.101 52.114 52.037 -0.040 0.000 1.339 414 A CB -1.318 17.581 19.000 -0.169 0.000 1.136 414 A HN 0.896 nan 8.150 nan 0.000 0.577 415 A N 2.457 124.929 122.820 -0.581 0.000 2.332 415 A HA 0.674 4.904 4.320 -0.150 0.000 0.258 415 A C 0.607 177.991 177.584 -0.334 0.000 1.087 415 A CA -0.300 51.364 52.037 -0.621 0.000 0.802 415 A CB 0.382 18.964 19.000 -0.697 0.000 1.042 415 A HN 0.792 nan 8.150 nan 0.000 0.489 416 R N -0.012 120.297 120.500 -0.318 0.000 2.778 416 R HA 0.515 4.765 4.340 -0.150 0.000 0.277 416 R C -1.012 175.159 176.300 -0.215 0.000 0.977 416 R CA -0.900 55.004 56.100 -0.326 0.000 0.950 416 R CB 1.871 31.851 30.300 -0.534 0.000 1.165 416 R HN 0.497 nan 8.270 nan 0.000 0.474 417 V N 1.849 121.662 119.914 -0.169 0.000 2.763 417 V HA 0.252 4.282 4.120 -0.150 0.000 0.306 417 V C 0.907 176.918 176.094 -0.139 0.000 1.059 417 V CA 1.020 63.247 62.300 -0.122 0.000 1.138 417 V CB 0.991 32.768 31.823 -0.077 0.000 0.940 417 V HN 1.069 nan 8.190 nan 0.000 0.489 418 G N 3.363 112.089 108.800 -0.123 0.000 3.111 418 G HA2 0.399 4.269 3.960 -0.150 0.000 0.158 418 G HA3 0.399 4.269 3.960 -0.150 0.000 0.158 418 G C -0.665 174.172 174.900 -0.106 0.000 1.161 418 G CA 0.128 45.153 45.100 -0.125 0.000 1.025 418 G HN 0.682 nan 8.290 nan 0.000 0.619 419 D N 0.379 120.717 120.400 -0.103 0.000 2.348 419 D HA 0.463 5.013 4.640 -0.150 0.000 0.272 419 D C 1.653 177.896 176.300 -0.095 0.000 1.237 419 D CA 0.343 54.291 54.000 -0.087 0.000 1.042 419 D CB 0.130 40.887 40.800 -0.071 0.000 1.117 419 D HN 0.580 nan 8.370 nan 0.000 0.548 420 A N -0.987 121.784 122.820 -0.082 0.000 2.119 420 A HA -0.105 4.125 4.320 -0.150 0.000 0.217 420 A C 1.451 178.951 177.584 -0.140 0.000 1.153 420 A CA 0.907 52.893 52.037 -0.084 0.000 0.692 420 A CB -1.023 17.947 19.000 -0.050 0.000 0.799 420 A HN 0.617 nan 8.150 nan 0.000 0.458 421 N N -0.459 118.114 118.700 -0.212 0.000 2.280 421 N HA 0.279 4.929 4.740 -0.150 0.000 0.192 421 N C 1.540 176.820 175.510 -0.383 0.000 1.109 421 N CA 0.402 53.203 53.050 -0.416 0.000 0.855 421 N CB 0.150 38.208 38.487 -0.714 0.000 0.974 421 N HN 0.418 nan 8.380 nan 0.000 0.482 422 A N 1.418 124.097 122.820 -0.235 0.000 1.908 422 A HA -0.214 4.016 4.320 -0.150 0.000 0.218 422 A C 2.060 179.543 177.584 -0.168 0.000 1.181 422 A CA 1.382 53.308 52.037 -0.184 0.000 0.627 422 A CB -0.361 18.555 19.000 -0.140 0.000 0.818 422 A HN 0.327 nan 8.150 nan 0.000 0.445 423 E N -1.101 119.010 120.200 -0.149 0.000 2.152 423 E HA -0.109 4.151 4.350 -0.150 0.000 0.192 423 E C 1.940 178.466 176.600 -0.123 0.000 0.983 423 E CA 1.343 57.676 56.400 -0.110 0.000 0.818 423 E CB -0.024 29.627 29.700 -0.082 0.000 0.758 423 E HN 0.616 nan 8.360 nan 0.000 0.467 424 T N 0.976 115.416 114.554 -0.190 0.000 2.701 424 T HA -0.111 4.149 4.350 -0.150 0.000 0.263 424 T C 1.884 176.436 174.700 -0.247 0.000 1.040 424 T CA 1.165 63.142 62.100 -0.205 0.000 1.147 424 T CB -0.178 68.516 68.868 -0.289 0.000 0.865 424 T HN 0.150 nan 8.240 nan 0.000 0.426 425 I N 1.525 121.877 120.570 -0.363 0.000 2.208 425 I HA -0.201 3.879 4.170 -0.150 0.000 0.245 425 I C 2.914 178.772 176.117 -0.431 0.000 1.097 425 I CA 1.110 62.152 61.300 -0.430 0.000 1.363 425 I CB -0.505 37.263 38.000 -0.387 0.000 1.051 425 I HN 0.196 nan 8.210 nan 0.000 0.413 426 A N 0.139 122.868 122.820 -0.151 0.000 1.883 426 A HA -0.305 3.925 4.320 -0.150 0.000 0.217 426 A C 2.261 179.918 177.584 0.122 0.000 1.186 426 A CA 2.094 54.204 52.037 0.121 0.000 0.624 426 A CB -0.656 18.393 19.000 0.083 0.000 0.822 426 A HN 0.410 nan 8.150 nan 0.000 0.444 427 Q N 0.152 119.956 119.800 0.007 0.000 2.167 427 Q HA -0.119 4.131 4.340 -0.150 0.000 0.202 427 Q C 1.966 177.932 176.000 -0.057 0.000 0.970 427 Q CA 1.601 57.416 55.803 0.021 0.000 0.855 427 Q CB -0.417 28.326 28.738 0.008 0.000 0.911 427 Q HN 0.693 nan 8.270 nan 0.000 0.438 428 N N -0.816 117.780 118.700 -0.175 0.000 2.061 428 N HA -0.194 4.456 4.740 -0.150 0.000 0.193 428 N C 1.217 176.565 175.510 -0.271 0.000 1.030 428 N CA 1.533 54.444 53.050 -0.232 0.000 0.856 428 N CB -0.128 38.163 38.487 -0.326 0.000 1.023 428 N HN 0.334 nan 8.380 nan 0.000 0.424 429 Y N 1.137 121.249 120.300 -0.313 0.000 2.242 429 Y HA 0.055 4.515 4.550 -0.149 0.000 0.291 429 Y C 2.398 177.720 175.900 -0.964 0.000 1.137 429 Y CA 0.153 57.768 58.100 -0.808 0.000 1.181 429 Y CB -0.610 37.206 38.460 -1.074 0.000 0.989 429 Y HN 0.050 nan 8.280 nan 0.000 0.527 430 I N -0.244 120.204 120.570 -0.203 0.000 2.208 430 I HA -0.315 3.765 4.170 -0.150 0.000 0.245 430 I C 2.244 178.433 176.117 0.120 0.000 1.097 430 I CA 1.283 62.674 61.300 0.152 0.000 1.363 430 I CB -0.278 37.882 38.000 0.266 0.000 1.051 430 I HN 0.229 nan 8.210 nan 0.000 0.413 431 Q N 0.155 119.969 119.800 0.022 0.000 2.230 431 Q HA -0.168 4.082 4.340 -0.150 0.000 0.202 431 Q C 2.168 178.180 176.000 0.021 0.000 0.963 431 Q CA 1.038 56.866 55.803 0.042 0.000 0.866 431 Q CB -0.171 28.576 28.738 0.016 0.000 0.931 431 Q HN 0.551 nan 8.270 nan 0.000 0.452 432 Q N -0.975 118.774 119.800 -0.086 0.000 2.123 432 Q HA -0.094 4.156 4.340 -0.150 0.000 0.199 432 Q C 1.819 177.834 176.000 0.026 0.000 0.966 432 Q CA 0.778 56.528 55.803 -0.088 0.000 0.845 432 Q CB -0.206 28.409 28.738 -0.205 0.000 0.907 432 Q HN 0.494 nan 8.270 nan 0.000 0.439 433 W N 1.342 122.699 121.300 0.096 0.000 2.467 433 W HA -0.032 4.540 4.660 -0.148 0.000 0.275 433 W C 2.094 178.683 176.519 0.116 0.000 1.239 433 W CA 0.663 58.055 57.345 0.078 0.000 1.266 433 W CB -0.521 28.967 29.460 0.048 0.000 1.112 433 W HN 0.191 nan 8.180 nan 0.000 0.576 434 K N 1.527 122.123 120.400 0.326 0.000 2.057 434 K HA -0.159 4.071 4.320 -0.150 0.000 0.207 434 K C 1.808 178.506 176.600 0.163 0.000 1.049 434 K CA 1.647 58.104 56.287 0.283 0.000 0.931 434 K CB -0.346 32.288 32.500 0.223 0.000 0.714 434 K HN -0.100 nan 8.250 nan 0.000 0.440 435 K N 0.310 120.785 120.400 0.125 0.000 2.147 435 K HA -0.087 4.144 4.320 -0.150 0.000 0.205 435 K C 1.907 178.561 176.600 0.089 0.000 1.049 435 K CA 1.766 58.101 56.287 0.080 0.000 0.936 435 K CB -0.322 32.216 32.500 0.064 0.000 0.722 435 K HN 0.485 nan 8.250 nan 0.000 0.446 436 I N -3.634 117.018 120.570 0.136 0.000 3.793 436 I HA 0.255 4.335 4.170 -0.150 0.000 0.315 436 I C 0.726 176.919 176.117 0.127 0.000 1.275 436 I CA 0.366 61.743 61.300 0.127 0.000 1.214 436 I CB 0.351 38.442 38.000 0.153 0.000 1.018 436 I HN 0.149 nan 8.210 nan 0.000 0.439 437 G N 1.554 110.450 108.800 0.159 0.000 2.140 437 G HA2 -0.163 3.707 3.960 -0.150 0.000 0.211 437 G HA3 -0.163 3.707 3.960 -0.150 0.000 0.211 437 G C -0.170 174.918 174.900 0.314 0.000 1.013 437 G CA -0.031 45.192 45.100 0.204 0.000 0.705 437 G HN 0.286 nan 8.290 nan 0.000 0.508 438 V N 0.707 120.796 119.914 0.291 0.000 2.357 438 V HA 0.446 4.477 4.120 -0.150 0.000 0.284 438 V C 0.642 176.818 176.094 0.136 0.000 1.018 438 V CA -0.960 61.419 62.300 0.130 0.000 0.841 438 V CB 1.743 33.553 31.823 -0.022 0.000 0.991 438 V HN 0.362 nan 8.190 nan 0.000 0.437 439 K N 4.271 124.568 120.400 -0.173 0.000 2.310 439 K HA 0.507 4.737 4.320 -0.150 0.000 0.290 439 K C -1.150 175.375 176.600 -0.124 0.000 1.077 439 K CA -0.151 55.888 56.287 -0.414 0.000 0.922 439 K CB 0.827 32.757 32.500 -0.951 0.000 1.057 439 K HN 0.523 nan 8.250 nan 0.000 0.479 440 V N 4.072 124.018 119.914 0.053 0.000 2.483 440 V HA 0.268 4.298 4.120 -0.150 0.000 0.297 440 V C -0.526 175.695 176.094 0.212 0.000 1.027 440 V CA -0.752 61.637 62.300 0.149 0.000 0.855 440 V CB 1.642 33.638 31.823 0.289 0.000 0.995 440 V HN 0.920 nan 8.190 nan 0.000 0.424 441 S N 5.104 120.921 115.700 0.195 0.000 2.568 441 S HA 0.796 5.176 4.470 -0.150 0.000 0.302 441 S C -0.639 174.109 174.600 0.247 0.000 1.082 441 S CA -0.855 57.461 58.200 0.193 0.000 1.009 441 S CB 1.642 64.911 63.200 0.116 0.000 1.069 441 S HN 0.480 nan 8.310 nan 0.000 0.500 442 L N 2.139 123.482 121.223 0.201 0.000 2.439 442 L HA 0.243 4.493 4.340 -0.150 0.000 0.269 442 L C -0.093 176.877 176.870 0.165 0.000 1.179 442 L CA -0.739 54.202 54.840 0.169 0.000 0.828 442 L CB 0.214 42.329 42.059 0.093 0.000 1.106 442 L HN 0.798 nan 8.230 nan 0.000 0.467 443 Y N 4.771 125.100 120.300 0.049 0.000 2.677 443 Y HA -0.083 4.377 4.550 -0.149 0.000 0.335 443 Y C 0.935 176.845 175.900 0.016 0.000 1.162 443 Y CA -0.047 58.084 58.100 0.051 0.000 1.483 443 Y CB -0.242 38.244 38.460 0.043 0.000 1.209 443 Y HN 0.665 nan 8.280 nan 0.000 0.528 444 N N 3.752 122.212 118.700 -0.400 0.000 2.708 444 N HA -0.222 4.428 4.740 -0.150 0.000 0.251 444 N C 0.971 176.404 175.510 -0.129 0.000 1.123 444 N CA 1.534 54.391 53.050 -0.323 0.000 0.739 444 N CB -1.468 36.748 38.487 -0.452 0.000 1.113 444 N HN 1.247 nan 8.380 nan 0.000 0.561 445 G N -0.680 108.087 108.800 -0.055 0.000 2.162 445 G HA2 -0.364 3.507 3.960 -0.150 0.000 0.260 445 G HA3 -0.364 3.507 3.960 -0.150 0.000 0.260 445 G C -0.081 174.813 174.900 -0.009 0.000 0.976 445 G CA 1.246 46.337 45.100 -0.014 0.000 0.655 445 G HN 0.900 nan 8.290 nan 0.000 0.533 446 K N -1.288 119.105 120.400 -0.012 0.000 2.551 446 K HA 0.754 4.984 4.320 -0.150 0.000 0.269 446 K C -0.657 175.941 176.600 -0.004 0.000 0.949 446 K CA -1.448 54.832 56.287 -0.011 0.000 0.849 446 K CB 1.400 33.889 32.500 -0.019 0.000 1.411 446 K HN 0.019 nan 8.250 nan 0.000 0.432 447 L N 1.670 122.876 121.223 -0.028 0.000 2.483 447 L HA 0.238 4.488 4.340 -0.150 0.000 0.276 447 L C 0.316 177.167 176.870 -0.032 0.000 1.213 447 L CA 0.483 55.291 54.840 -0.054 0.000 0.843 447 L CB 0.345 42.356 42.059 -0.081 0.000 1.107 447 L HN 0.758 nan 8.230 nan 0.000 0.487 448 M N 3.312 122.882 119.600 -0.050 0.000 2.188 448 M HA 0.182 4.572 4.480 -0.150 0.000 0.357 448 M C 0.210 176.490 176.300 -0.033 0.000 1.204 448 M CA -0.261 55.032 55.300 -0.012 0.000 1.095 448 M CB 0.669 33.279 32.600 0.016 0.000 1.604 448 M HN 0.520 nan 8.290 nan 0.000 0.464 449 E N 3.063 123.269 120.200 0.010 0.000 2.373 449 E HA -0.058 4.202 4.350 -0.150 0.000 0.267 449 E C 0.106 176.755 176.600 0.082 0.000 1.032 449 E CA 0.074 56.494 56.400 0.033 0.000 0.889 449 E CB 0.683 30.399 29.700 0.028 0.000 0.984 449 E HN 0.753 nan 8.360 nan 0.000 0.425 450 F N 5.777 125.696 119.950 -0.051 0.000 2.095 450 F HA -0.241 4.197 4.527 -0.148 0.000 0.298 450 F C 1.604 177.431 175.800 0.046 0.000 1.104 450 F CA 1.773 59.754 58.000 -0.032 0.000 1.232 450 F CB -0.134 38.824 39.000 -0.071 0.000 0.987 450 F HN 0.494 nan 8.300 nan 0.000 0.475 451 N N 0.266 118.885 118.700 -0.135 0.000 2.120 451 N HA -0.169 4.481 4.740 -0.150 0.000 0.188 451 N C 2.141 177.525 175.510 -0.210 0.000 1.024 451 N CA 1.850 54.753 53.050 -0.246 0.000 0.852 451 N CB -0.813 37.623 38.487 -0.083 0.000 1.003 451 N HN 0.472 nan 8.380 nan 0.000 0.424 452 S N -1.089 114.549 115.700 -0.103 0.000 2.461 452 S HA -0.084 4.296 4.470 -0.150 0.000 0.228 452 S C 1.862 176.400 174.600 -0.103 0.000 1.005 452 S CA 0.212 58.361 58.200 -0.086 0.000 0.942 452 S CB -0.614 62.562 63.200 -0.041 0.000 0.776 452 S HN 0.543 nan 8.310 nan 0.000 0.514 453 W N 2.509 123.628 121.300 -0.302 0.000 2.379 453 W HA -0.031 4.544 4.660 -0.142 0.000 0.307 453 W C 1.955 178.193 176.519 -0.468 0.000 1.200 453 W CA 1.241 58.361 57.345 -0.374 0.000 1.297 453 W CB -0.519 28.722 29.460 -0.366 0.000 1.140 453 W HN 0.095 nan 8.180 nan 0.000 0.507 454 V N 1.377 120.996 119.914 -0.492 0.000 2.332 454 V HA -0.341 3.689 4.120 -0.150 0.000 0.248 454 V C 2.012 177.742 176.094 -0.608 0.000 1.055 454 V CA 2.439 64.300 62.300 -0.731 0.000 1.038 454 V CB -1.023 30.416 31.823 -0.640 0.000 0.651 454 V HN 0.103 nan 8.190 nan 0.000 0.450 455 D N -1.078 119.086 120.400 -0.393 0.000 2.178 455 D HA -0.178 4.372 4.640 -0.150 0.000 0.201 455 D C 2.066 178.222 176.300 -0.240 0.000 0.980 455 D CA 1.468 55.313 54.000 -0.258 0.000 0.842 455 D CB -0.303 40.404 40.800 -0.154 0.000 0.948 455 D HN 0.587 nan 8.370 nan 0.000 0.472 456 H N -0.715 118.104 119.070 -0.417 0.000 2.502 456 H HA 0.088 4.557 4.556 -0.144 0.000 0.283 456 H C 1.693 176.747 175.328 -0.457 0.000 1.015 456 H CA 0.945 56.767 56.048 -0.377 0.000 1.298 456 H CB 0.249 29.767 29.762 -0.406 0.000 1.411 456 H HN -0.057 nan 8.280 nan 0.000 0.556 457 M N -1.049 118.111 119.600 -0.734 0.000 2.552 457 M HA 0.032 4.422 4.480 -0.150 0.000 0.264 457 M C 2.081 178.108 176.300 -0.455 0.000 1.159 457 M CA 1.313 56.113 55.300 -0.834 0.000 1.176 457 M CB -0.739 30.755 32.600 -1.843 0.000 1.327 457 M HN 0.385 nan 8.290 nan 0.000 0.481 458 T N -2.777 111.506 114.554 -0.452 0.000 3.054 458 T HA 0.058 4.318 4.350 -0.150 0.000 0.259 458 T C 0.878 175.510 174.700 -0.114 0.000 1.092 458 T CA 0.375 62.326 62.100 -0.248 0.000 1.121 458 T CB -0.495 68.213 68.868 -0.266 0.000 0.912 458 T HN 0.120 nan 8.240 nan 0.000 0.489 459 T N 4.491 118.972 114.554 -0.122 0.000 2.780 459 T HA 0.455 4.715 4.350 -0.150 0.000 0.294 459 T C -2.611 172.090 174.700 0.003 0.000 0.949 459 T CA -1.018 61.052 62.100 -0.050 0.000 1.074 459 T CB 1.242 70.069 68.868 -0.068 0.000 0.910 459 T HN 0.173 nan 8.240 nan 0.000 0.501 460 P HA 0.300 nan 4.420 nan 0.000 0.279 460 P C -1.862 175.479 177.300 0.067 0.000 1.239 460 P CA -1.436 61.739 63.100 0.125 0.000 0.789 460 P CB 0.495 32.329 31.700 0.224 0.000 0.933 461 P HA 0.071 nan 4.420 nan 0.000 0.222 461 P C 0.848 178.145 177.300 -0.005 0.000 1.157 461 P CA 0.965 64.115 63.100 0.084 0.000 0.816 461 P CB 0.316 32.081 31.700 0.108 0.000 0.813 462 G N -0.792 108.029 108.800 0.035 0.000 2.449 462 G HA2 0.460 4.330 3.960 -0.150 0.000 0.192 462 G HA3 0.460 4.330 3.960 -0.150 0.000 0.192 462 G C -0.160 174.741 174.900 0.000 0.000 1.776 462 G CA 0.381 45.486 45.100 0.009 0.000 0.699 462 G HN 0.291 nan 8.290 nan 0.000 0.745 463 A N 0.285 123.096 122.820 -0.015 0.000 2.511 463 A HA 0.434 4.664 4.320 -0.150 0.000 0.242 463 A C 0.542 178.140 177.584 0.022 0.000 1.069 463 A CA 0.641 52.682 52.037 0.006 0.000 0.763 463 A CB 0.193 19.139 19.000 -0.091 0.000 1.001 463 A HN 0.479 nan 8.150 nan 0.000 0.498 464 N N -0.293 118.430 118.700 0.038 0.000 2.159 464 N HA 0.061 4.711 4.740 -0.150 0.000 0.217 464 N C -0.007 175.524 175.510 0.035 0.000 1.223 464 N CA 0.513 53.543 53.050 -0.034 0.000 0.896 464 N CB 0.439 38.916 38.487 -0.016 0.000 1.064 464 N HN 0.700 nan 8.380 nan 0.000 0.518 465 D N -0.343 120.186 120.400 0.214 0.000 2.358 465 D HA 0.024 4.574 4.640 -0.150 0.000 0.224 465 D C -0.174 176.423 176.300 0.495 0.000 1.123 465 D CA -0.416 53.798 54.000 0.356 0.000 0.833 465 D CB -0.387 40.707 40.800 0.489 0.000 0.946 465 D HN 0.260 nan 8.370 nan 0.000 0.505 466 W N -0.125 121.292 121.300 0.195 0.000 3.083 466 W HA 0.511 5.079 4.660 -0.153 0.000 0.333 466 W C -0.941 175.676 176.519 0.164 0.000 1.217 466 W CA -0.714 56.732 57.345 0.167 0.000 1.170 466 W CB 0.973 30.464 29.460 0.053 0.000 1.437 466 W HN -0.317 nan 8.180 nan 0.000 0.557 467 D N 0.889 121.505 120.400 0.359 0.000 2.753 467 D HA 0.235 4.785 4.640 -0.150 0.000 0.291 467 D C 0.238 176.806 176.300 0.446 0.000 1.075 467 D CA 0.668 54.772 54.000 0.173 0.000 0.946 467 D CB 1.745 42.605 40.800 0.099 0.000 1.376 467 D HN 0.180 nan 8.370 nan 0.000 0.482 468 I N 0.640 121.568 120.570 0.597 0.000 2.465 468 I HA 0.294 4.374 4.170 -0.150 0.000 0.291 468 I C -0.173 176.380 176.117 0.728 0.000 1.014 468 I CA -0.212 61.437 61.300 0.582 0.000 1.093 468 I CB 2.584 40.716 38.000 0.220 0.000 1.267 468 I HN -0.230 nan 8.210 nan 0.000 0.431 469 T N 3.093 118.007 114.554 0.601 0.000 2.812 469 T HA 0.399 4.659 4.350 -0.150 0.000 0.294 469 T C -1.824 173.140 174.700 0.441 0.000 1.159 469 T CA -0.594 61.757 62.100 0.418 0.000 1.008 469 T CB 1.679 70.578 68.868 0.052 0.000 1.289 469 T HN 0.461 nan 8.240 nan 0.000 0.514 470 D N 1.029 121.614 120.400 0.307 0.000 2.408 470 D HA 0.495 5.045 4.640 -0.150 0.000 0.243 470 D C -0.180 176.230 176.300 0.183 0.000 1.075 470 D CA -0.167 53.981 54.000 0.248 0.000 0.832 470 D CB 1.654 42.539 40.800 0.141 0.000 1.162 470 D HN 0.683 nan 8.370 nan 0.000 0.515 471 G N 0.479 109.531 108.800 0.421 0.000 2.343 471 G HA2 0.492 4.362 3.960 -0.150 0.000 0.319 471 G HA3 0.492 4.362 3.960 -0.150 0.000 0.319 471 G C -0.288 174.633 174.900 0.035 0.000 1.126 471 G CA -0.555 44.741 45.100 0.327 0.000 0.889 471 G HN 0.314 nan 8.290 nan 0.000 0.457 472 S N 0.970 116.531 115.700 -0.231 0.000 2.502 472 S HA 0.657 5.037 4.470 -0.150 0.000 0.304 472 S C -1.248 173.170 174.600 -0.303 0.000 1.097 472 S CA -0.919 57.158 58.200 -0.205 0.000 1.045 472 S CB 1.316 64.506 63.200 -0.017 0.000 1.019 472 S HN 0.611 nan 8.310 nan 0.000 0.481 473 W N 1.117 122.382 121.300 -0.058 0.000 2.702 473 W HA 0.514 5.081 4.660 -0.154 0.000 0.331 473 W C -0.062 176.534 176.519 0.128 0.000 1.049 473 W CA -0.740 56.640 57.345 0.059 0.000 1.230 473 W CB 2.178 31.674 29.460 0.060 0.000 1.408 473 W HN 0.572 nan 8.180 nan 0.000 0.492 474 S N 3.934 119.924 115.700 0.483 0.000 2.681 474 S HA 0.300 4.680 4.470 -0.150 0.000 0.313 474 S C 0.196 174.992 174.600 0.327 0.000 1.137 474 S CA -0.590 57.841 58.200 0.385 0.000 1.045 474 S CB -0.543 62.839 63.200 0.303 0.000 1.208 474 S HN 0.228 nan 8.310 nan 0.000 0.523 475 L N 2.413 123.800 121.223 0.274 0.000 2.482 475 L HA 0.215 4.465 4.340 -0.150 0.000 0.273 475 L C 1.080 177.989 176.870 0.065 0.000 1.228 475 L CA -0.590 54.341 54.840 0.150 0.000 0.827 475 L CB 0.106 42.273 42.059 0.181 0.000 1.099 475 L HN 0.512 nan 8.230 nan 0.000 0.494 476 A N 1.140 123.943 122.820 -0.029 0.000 2.520 476 A HA 0.124 4.354 4.320 -0.150 0.000 0.235 476 A C 1.151 178.661 177.584 -0.125 0.000 1.065 476 A CA 0.231 52.209 52.037 -0.099 0.000 0.764 476 A CB 0.159 19.061 19.000 -0.165 0.000 1.002 476 A HN 0.872 nan 8.150 nan 0.000 0.502 477 S N 0.398 115.932 115.700 -0.276 0.000 2.603 477 S HA 0.027 4.407 4.470 -0.150 0.000 0.229 477 S C 0.421 174.826 174.600 -0.326 0.000 0.972 477 S CA 0.638 58.479 58.200 -0.599 0.000 0.935 477 S CB -0.062 62.547 63.200 -0.985 0.000 0.769 477 S HN 0.716 nan 8.310 nan 0.000 0.536 478 E N 1.752 121.791 120.200 -0.268 0.000 2.210 478 E HA 0.295 4.555 4.350 -0.150 0.000 0.266 478 E C -2.120 174.132 176.600 -0.579 0.000 0.883 478 E CA -2.542 53.665 56.400 -0.321 0.000 0.761 478 E CB 2.025 31.601 29.700 -0.206 0.000 1.156 478 E HN -0.037 nan 8.360 nan 0.000 0.412 479 P HA -0.136 nan 4.420 nan 0.000 0.218 479 P C 0.719 177.842 177.300 -0.295 0.000 1.146 479 P CA 0.735 63.243 63.100 -0.988 0.000 0.813 479 P CB 0.231 31.423 31.700 -0.847 0.000 0.778 480 S N -0.032 115.566 115.700 -0.171 0.000 2.560 480 S HA -0.010 4.371 4.470 -0.150 0.000 0.284 480 S C 0.701 175.197 174.600 -0.174 0.000 1.327 480 S CA 0.009 58.125 58.200 -0.140 0.000 1.055 480 S CB -0.068 63.043 63.200 -0.149 0.000 0.868 480 S HN 0.118 nan 8.310 nan 0.000 0.506 481 Q N 2.770 122.471 119.800 -0.165 0.000 2.182 481 Q HA 0.178 4.428 4.340 -0.150 0.000 0.270 481 Q C 1.154 177.086 176.000 -0.113 0.000 0.861 481 Q CA -0.437 55.309 55.803 -0.095 0.000 1.098 481 Q CB 0.540 29.384 28.738 0.175 0.000 1.188 481 Q HN 0.698 nan 8.270 nan 0.000 0.464 482 Q N 0.564 120.241 119.800 -0.204 0.000 2.124 482 Q HA -0.147 4.103 4.340 -0.150 0.000 0.202 482 Q C 0.576 176.412 176.000 -0.274 0.000 0.977 482 Q CA 1.232 56.907 55.803 -0.213 0.000 0.850 482 Q CB 0.199 28.771 28.738 -0.277 0.000 0.901 482 Q HN 0.463 nan 8.270 nan 0.000 0.429 483 D N 0.039 120.227 120.400 -0.352 0.000 2.378 483 D HA 0.003 4.553 4.640 -0.150 0.000 0.227 483 D C 1.554 177.604 176.300 -0.417 0.000 1.012 483 D CA 0.471 54.227 54.000 -0.405 0.000 0.905 483 D CB 0.186 40.728 40.800 -0.429 0.000 0.895 483 D HN 0.241 nan 8.370 nan 0.000 0.532 484 L N -1.842 119.093 121.223 -0.480 0.000 2.577 484 L HA 0.163 4.413 4.340 -0.150 0.000 0.225 484 L C 0.905 177.315 176.870 -0.766 0.000 1.053 484 L CA 0.301 54.673 54.840 -0.781 0.000 0.866 484 L CB 0.311 41.618 42.059 -1.254 0.000 1.132 484 L HN -0.118 nan 8.230 nan 0.000 0.486 485 F N -0.795 119.095 119.950 -0.100 0.000 2.817 485 F HA 0.179 4.614 4.527 -0.153 0.000 0.333 485 F C 1.422 177.101 175.800 -0.200 0.000 1.085 485 F CA -0.792 57.142 58.000 -0.110 0.000 1.170 485 F CB 0.085 39.180 39.000 0.158 0.000 1.066 485 F HN -0.155 nan 8.300 nan 0.000 0.564 486 S N 0.805 116.490 115.700 -0.025 0.000 2.579 486 S HA 0.450 4.830 4.470 -0.150 0.000 0.275 486 S C 1.516 176.081 174.600 -0.059 0.000 1.345 486 S CA -0.069 58.102 58.200 -0.048 0.000 1.031 486 S CB 1.616 64.761 63.200 -0.092 0.000 0.892 486 S HN 0.234 nan 8.310 nan 0.000 0.529 487 A N 2.571 125.377 122.820 -0.023 0.000 1.978 487 A HA 0.101 4.331 4.320 -0.150 0.000 0.220 487 A C 2.261 179.914 177.584 0.114 0.000 1.170 487 A CA 1.708 53.753 52.037 0.013 0.000 0.636 487 A CB -1.403 17.613 19.000 0.027 0.000 0.810 487 A HN 1.390 nan 8.150 nan 0.000 0.448 488 A N -0.899 122.000 122.820 0.131 0.000 2.123 488 A HA 0.569 4.799 4.320 -0.150 0.000 0.214 488 A C 1.335 179.139 177.584 0.366 0.000 1.152 488 A CA 0.756 52.969 52.037 0.294 0.000 0.728 488 A CB -0.561 18.616 19.000 0.295 0.000 0.814 488 A HN 0.977 nan 8.150 nan 0.000 0.464 489 A N 0.526 123.411 122.820 0.108 0.000 2.362 489 A HA 0.560 4.790 4.320 -0.150 0.000 0.276 489 A C -1.447 176.060 177.584 -0.128 0.000 1.153 489 A CA -1.300 50.718 52.037 -0.031 0.000 0.813 489 A CB 0.320 19.226 19.000 -0.157 0.000 1.081 489 A HN 0.128 nan 8.150 nan 0.000 0.507 490 P HA -0.143 nan 4.420 nan 0.000 0.222 490 P C 0.623 177.925 177.300 0.004 0.000 1.147 490 P CA 1.079 63.890 63.100 -0.481 0.000 0.790 490 P CB -0.005 31.485 31.700 -0.350 0.000 0.780 491 Y N -0.700 119.533 120.300 -0.112 0.000 2.403 491 Y HA -0.085 4.372 4.550 -0.154 0.000 0.291 491 Y C 1.312 177.239 175.900 0.045 0.000 1.143 491 Y CA 0.225 58.358 58.100 0.055 0.000 1.257 491 Y CB -1.377 37.076 38.460 -0.013 0.000 0.984 491 Y HN -0.012 nan 8.280 nan 0.000 0.550 492 N N 1.271 119.982 118.700 0.020 0.000 2.819 492 N HA -0.076 4.574 4.740 -0.150 0.000 0.284 492 N C 0.263 175.643 175.510 -0.218 0.000 1.196 492 N CA -0.080 52.900 53.050 -0.116 0.000 1.114 492 N CB -0.845 37.536 38.487 -0.176 0.000 1.437 492 N HN 0.276 nan 8.380 nan 0.000 0.518 493 F N -0.595 119.225 119.950 -0.217 0.000 2.811 493 F HA 0.426 4.860 4.527 -0.155 0.000 0.301 493 F C 1.619 177.120 175.800 -0.500 0.000 1.151 493 F CA -0.462 57.245 58.000 -0.490 0.000 1.412 493 F CB -0.304 38.461 39.000 -0.392 0.000 1.113 493 F HN 0.155 nan 8.300 nan 0.000 0.579 494 G N -0.936 107.687 108.800 -0.295 0.000 2.603 494 G HA2 -0.044 3.826 3.960 -0.150 0.000 0.214 494 G HA3 -0.044 3.826 3.960 -0.150 0.000 0.214 494 G C 0.171 175.080 174.900 0.016 0.000 1.140 494 G CA 0.452 45.607 45.100 0.092 0.000 0.800 494 G HN 0.661 nan 8.290 nan 0.000 0.533 495 H N -1.038 118.113 119.070 0.135 0.000 2.882 495 H HA -0.165 4.307 4.556 -0.140 0.000 0.314 495 H C 0.012 175.348 175.328 0.013 0.000 1.270 495 H CA 0.917 56.992 56.048 0.046 0.000 1.165 495 H CB -2.676 27.136 29.762 0.083 0.000 1.436 495 H HN 0.585 nan 8.280 nan 0.000 0.431 496 F N -0.231 119.723 119.950 0.006 0.000 2.370 496 F HA 0.646 5.088 4.527 -0.141 0.000 0.324 496 F C 0.267 175.987 175.800 -0.134 0.000 1.116 496 F CA -1.161 56.719 58.000 -0.200 0.000 1.123 496 F CB 1.073 39.714 39.000 -0.599 0.000 1.238 496 F HN 0.055 nan 8.300 nan 0.000 0.536 497 N N 2.025 120.771 118.700 0.077 0.000 2.594 497 N HA 0.146 4.796 4.740 -0.150 0.000 0.280 497 N C -2.510 173.075 175.510 0.124 0.000 1.156 497 N CA -0.255 52.836 53.050 0.069 0.000 0.831 497 N CB 1.163 39.664 38.487 0.023 0.000 1.379 497 N HN 0.888 nan 8.380 nan 0.000 0.536 498 D N 1.543 122.068 120.400 0.208 0.000 2.757 498 D HA 0.305 4.855 4.640 -0.150 0.000 0.249 498 D C 0.534 176.935 176.300 0.168 0.000 1.168 498 D CA -0.252 53.873 54.000 0.208 0.000 0.870 498 D CB 1.893 42.891 40.800 0.329 0.000 1.411 498 D HN 0.329 nan 8.370 nan 0.000 0.525 499 S N 2.727 118.500 115.700 0.123 0.000 2.359 499 S HA -0.214 4.166 4.470 -0.150 0.000 0.224 499 S C 1.582 176.238 174.600 0.093 0.000 1.035 499 S CA 1.320 59.576 58.200 0.093 0.000 1.018 499 S CB 0.010 63.253 63.200 0.072 0.000 0.876 499 S HN 0.723 nan 8.310 nan 0.000 0.448 500 E N 0.694 120.952 120.200 0.098 0.000 2.047 500 E HA -0.134 4.126 4.350 -0.150 0.000 0.191 500 E C 1.874 178.537 176.600 0.105 0.000 0.987 500 E CA 1.045 57.495 56.400 0.083 0.000 0.799 500 E CB -0.064 29.674 29.700 0.063 0.000 0.752 500 E HN 0.299 nan 8.360 nan 0.000 0.449 501 I N 1.379 122.042 120.570 0.155 0.000 2.226 501 I HA -0.205 3.876 4.170 -0.150 0.000 0.245 501 I C 2.343 178.579 176.117 0.199 0.000 1.100 501 I CA 1.345 62.771 61.300 0.211 0.000 1.374 501 I CB -1.570 36.615 38.000 0.309 0.000 1.057 501 I HN 0.210 nan 8.210 nan 0.000 0.413 502 T N 1.107 115.759 114.554 0.164 0.000 2.684 502 T HA -0.196 4.064 4.350 -0.150 0.000 0.267 502 T C 1.971 176.707 174.700 0.060 0.000 1.036 502 T CA 1.366 63.529 62.100 0.105 0.000 1.148 502 T CB -0.157 68.763 68.868 0.088 0.000 0.863 502 T HN 0.316 nan 8.240 nan 0.000 0.436 503 K N 0.702 121.138 120.400 0.060 0.000 2.063 503 K HA -0.138 4.092 4.320 -0.150 0.000 0.208 503 K C 2.117 178.725 176.600 0.014 0.000 1.048 503 K CA 1.555 57.863 56.287 0.036 0.000 0.928 503 K CB -0.200 32.325 32.500 0.041 0.000 0.713 503 K HN 0.280 nan 8.250 nan 0.000 0.442 504 D N 0.999 121.420 120.400 0.034 0.000 2.097 504 D HA -0.143 4.407 4.640 -0.150 0.000 0.195 504 D C 1.958 178.183 176.300 -0.126 0.000 0.989 504 D CA 1.005 55.011 54.000 0.010 0.000 0.827 504 D CB -0.262 40.627 40.800 0.150 0.000 0.966 504 D HN 0.101 nan 8.370 nan 0.000 0.456 505 L N 0.736 121.887 121.223 -0.120 0.000 2.017 505 L HA -0.166 4.084 4.340 -0.150 0.000 0.208 505 L C 2.076 178.832 176.870 -0.191 0.000 1.073 505 L CA 0.934 55.623 54.840 -0.253 0.000 0.745 505 L CB -0.367 41.617 42.059 -0.124 0.000 0.894 505 L HN -0.003 nan 8.230 nan 0.000 0.432 506 N N -0.249 118.397 118.700 -0.089 0.000 2.142 506 N HA -0.210 4.440 4.740 -0.150 0.000 0.186 506 N C 1.523 176.990 175.510 -0.072 0.000 1.023 506 N CA 1.446 54.462 53.050 -0.058 0.000 0.852 506 N CB -0.389 38.088 38.487 -0.016 0.000 0.998 506 N HN 0.284 nan 8.380 nan 0.000 0.424 507 D N 0.619 120.979 120.400 -0.067 0.000 2.219 507 D HA 0.033 4.583 4.640 -0.150 0.000 0.205 507 D C 1.923 178.179 176.300 -0.074 0.000 0.970 507 D CA 0.332 54.320 54.000 -0.021 0.000 0.851 507 D CB -0.052 40.749 40.800 0.002 0.000 0.943 507 D HN 0.212 nan 8.370 nan 0.000 0.488 508 I N 0.256 120.677 120.570 -0.249 0.000 2.361 508 I HA -0.169 3.911 4.170 -0.150 0.000 0.251 508 I C 0.743 176.691 176.117 -0.282 0.000 1.133 508 I CA 1.071 62.107 61.300 -0.439 0.000 1.413 508 I CB 0.061 37.541 38.000 -0.867 0.000 1.073 508 I HN -0.029 nan 8.210 nan 0.000 0.424 509 D N -0.070 120.215 120.400 -0.192 0.000 2.462 509 D HA 0.104 4.654 4.640 -0.150 0.000 0.221 509 D C 0.799 177.012 176.300 -0.144 0.000 1.173 509 D CA 0.133 54.042 54.000 -0.151 0.000 0.831 509 D CB 0.285 41.028 40.800 -0.096 0.000 1.001 509 D HN 0.226 nan 8.370 nan 0.000 0.499 510 S N -0.161 115.485 115.700 -0.090 0.000 2.626 510 S HA 0.388 4.768 4.470 -0.150 0.000 0.257 510 S C 1.658 176.197 174.600 -0.102 0.000 1.288 510 S CA -0.089 58.063 58.200 -0.080 0.000 0.980 510 S CB 1.654 64.836 63.200 -0.031 0.000 0.975 510 S HN 0.043 nan 8.310 nan 0.000 0.577 511 A N 0.664 123.417 122.820 -0.111 0.000 1.969 511 A HA -0.023 4.208 4.320 -0.150 0.000 0.218 511 A C 2.149 179.643 177.584 -0.149 0.000 1.169 511 A CA 1.219 53.185 52.037 -0.118 0.000 0.635 511 A CB -0.738 18.200 19.000 -0.104 0.000 0.810 511 A HN 0.861 nan 8.150 nan 0.000 0.445 512 K N -0.124 120.136 120.400 -0.233 0.000 2.217 512 K HA 0.012 4.242 4.320 -0.150 0.000 0.202 512 K C 1.621 178.040 176.600 -0.302 0.000 1.051 512 K CA 1.111 57.126 56.287 -0.454 0.000 0.952 512 K CB -0.070 31.832 32.500 -0.996 0.000 0.736 512 K HN 0.338 nan 8.250 nan 0.000 0.453 513 S N 1.348 117.019 115.700 -0.050 0.000 2.607 513 S HA -0.011 4.370 4.470 -0.150 0.000 0.224 513 S C 1.180 175.823 174.600 0.072 0.000 0.969 513 S CA 0.436 58.718 58.200 0.138 0.000 0.927 513 S CB -0.039 63.228 63.200 0.112 0.000 0.772 513 S HN 0.229 nan 8.310 nan 0.000 0.533 514 E N 1.736 121.938 120.200 0.004 0.000 2.150 514 E HA -0.056 4.204 4.350 -0.150 0.000 0.193 514 E C 0.763 177.392 176.600 0.049 0.000 0.985 514 E CA 0.386 56.794 56.400 0.013 0.000 0.814 514 E CB -0.364 29.323 29.700 -0.022 0.000 0.752 514 E HN 0.394 nan 8.360 nan 0.000 0.466 515 N N 2.181 120.910 118.700 0.048 0.000 2.416 515 N HA -0.015 4.635 4.740 -0.150 0.000 0.265 515 N C -1.715 173.896 175.510 0.168 0.000 1.195 515 N CA -1.336 51.767 53.050 0.088 0.000 0.943 515 N CB 1.101 39.626 38.487 0.063 0.000 1.115 515 N HN -0.186 nan 8.380 nan 0.000 0.481 516 P HA -0.071 nan 4.420 nan 0.000 0.221 516 P C 0.691 178.124 177.300 0.222 0.000 1.150 516 P CA 1.098 64.328 63.100 0.216 0.000 0.800 516 P CB 0.205 31.997 31.700 0.153 0.000 0.787 517 T N -1.238 113.419 114.554 0.172 0.000 2.821 517 T HA -0.164 4.096 4.350 -0.150 0.000 0.267 517 T C 1.713 176.522 174.700 0.181 0.000 1.046 517 T CA 1.017 63.207 62.100 0.151 0.000 1.139 517 T CB -1.005 67.933 68.868 0.115 0.000 0.871 517 T HN 0.081 nan 8.240 nan 0.000 0.454 518 Y N 1.656 122.008 120.300 0.087 0.000 2.220 518 Y HA 0.041 4.500 4.550 -0.151 0.000 0.291 518 Y C 2.696 178.651 175.900 0.092 0.000 1.129 518 Y CA 1.088 59.230 58.100 0.071 0.000 1.161 518 Y CB -0.042 38.442 38.460 0.041 0.000 0.997 518 Y HN -0.075 nan 8.280 nan 0.000 0.522 519 R N 0.311 120.983 120.500 0.285 0.000 2.115 519 R HA -0.169 4.081 4.340 -0.150 0.000 0.230 519 R C 2.208 178.701 176.300 0.320 0.000 1.111 519 R CA 1.452 57.692 56.100 0.233 0.000 0.976 519 R CB -0.123 30.338 30.300 0.267 0.000 0.870 519 R HN 0.151 nan 8.270 nan 0.000 0.445 520 K N 0.598 121.223 120.400 0.374 0.000 2.032 520 K HA -0.086 4.144 4.320 -0.150 0.000 0.209 520 K C 1.667 178.408 176.600 0.235 0.000 1.048 520 K CA 1.923 58.444 56.287 0.391 0.000 0.927 520 K CB -0.366 32.282 32.500 0.246 0.000 0.712 520 K HN 0.210 nan 8.250 nan 0.000 0.441 521 A N 0.142 123.006 122.820 0.074 0.000 2.014 521 A HA 0.108 4.338 4.320 -0.150 0.000 0.218 521 A C 2.288 179.832 177.584 -0.068 0.000 1.163 521 A CA 1.568 53.592 52.037 -0.022 0.000 0.652 521 A CB -0.768 18.160 19.000 -0.119 0.000 0.808 521 A HN 0.432 nan 8.150 nan 0.000 0.449 522 A N -1.191 121.548 122.820 -0.136 0.000 1.929 522 A HA 0.077 4.307 4.320 -0.150 0.000 0.216 522 A C 1.882 179.408 177.584 -0.096 0.000 1.176 522 A CA 1.226 53.154 52.037 -0.181 0.000 0.628 522 A CB -0.642 18.199 19.000 -0.265 0.000 0.816 522 A HN 0.430 nan 8.150 nan 0.000 0.444 523 F N -0.206 119.730 119.950 -0.023 0.000 2.146 523 F HA -0.124 4.314 4.527 -0.149 0.000 0.298 523 F C 2.439 178.318 175.800 0.133 0.000 1.096 523 F CA 1.511 59.545 58.000 0.057 0.000 1.275 523 F CB -0.342 38.681 39.000 0.038 0.000 1.008 523 F HN 0.029 nan 8.300 nan 0.000 0.480 524 V N 0.125 120.199 119.914 0.267 0.000 2.343 524 V HA -0.317 3.713 4.120 -0.150 0.000 0.247 524 V C 2.394 178.548 176.094 0.100 0.000 1.051 524 V CA 2.124 64.522 62.300 0.164 0.000 1.036 524 V CB -0.622 31.268 31.823 0.112 0.000 0.654 524 V HN 0.264 nan 8.190 nan 0.000 0.451 525 K N -0.588 119.854 120.400 0.069 0.000 2.057 525 K HA -0.253 3.977 4.320 -0.150 0.000 0.207 525 K C 2.284 178.916 176.600 0.053 0.000 1.049 525 K CA 1.937 58.245 56.287 0.034 0.000 0.931 525 K CB -0.436 32.065 32.500 0.002 0.000 0.714 525 K HN 0.495 nan 8.250 nan 0.000 0.440 526 Y N 1.774 122.049 120.300 -0.041 0.000 2.128 526 Y HA -0.264 4.195 4.550 -0.152 0.000 0.284 526 Y C 2.008 177.894 175.900 -0.023 0.000 1.154 526 Y CA 2.081 60.150 58.100 -0.051 0.000 1.149 526 Y CB -0.289 38.112 38.460 -0.099 0.000 0.976 526 Y HN 0.219 nan 8.280 nan 0.000 0.505 527 Q N -0.139 119.603 119.800 -0.097 0.000 2.119 527 Q HA -0.180 4.070 4.340 -0.150 0.000 0.201 527 Q C 2.142 178.053 176.000 -0.150 0.000 0.972 527 Q CA 1.815 57.518 55.803 -0.166 0.000 0.847 527 Q CB -0.108 28.666 28.738 0.059 0.000 0.903 527 Q HN 0.636 nan 8.270 nan 0.000 0.433 528 E N 0.328 120.478 120.200 -0.082 0.000 2.152 528 E HA -0.151 4.109 4.350 -0.150 0.000 0.192 528 E C 1.224 177.754 176.600 -0.116 0.000 0.983 528 E CA 0.960 57.314 56.400 -0.076 0.000 0.818 528 E CB 0.167 29.845 29.700 -0.036 0.000 0.758 528 E HN 0.313 nan 8.360 nan 0.000 0.467 529 D N 0.083 120.400 120.400 -0.138 0.000 2.149 529 D HA -0.084 4.466 4.640 -0.150 0.000 0.201 529 D C 1.813 177.962 176.300 -0.253 0.000 0.972 529 D CA 0.816 54.722 54.000 -0.155 0.000 0.835 529 D CB 0.022 40.764 40.800 -0.097 0.000 0.966 529 D HN 0.067 nan 8.370 nan 0.000 0.476 530 M N 0.497 119.880 119.600 -0.363 0.000 2.175 530 M HA -0.071 4.319 4.480 -0.150 0.000 0.264 530 M C 1.449 177.553 176.300 -0.326 0.000 1.063 530 M CA 0.951 55.982 55.300 -0.449 0.000 1.119 530 M CB -0.771 31.436 32.600 -0.656 0.000 1.377 530 M HN -0.004 nan 8.290 nan 0.000 0.415 531 N N 0.402 118.979 118.700 -0.205 0.000 2.188 531 N HA -0.115 4.535 4.740 -0.150 0.000 0.184 531 N C 1.684 177.178 175.510 -0.027 0.000 1.018 531 N CA 1.027 54.054 53.050 -0.039 0.000 0.858 531 N CB -0.182 38.279 38.487 -0.043 0.000 0.989 531 N HN 0.393 nan 8.380 nan 0.000 0.426 532 K N 0.876 121.204 120.400 -0.121 0.000 2.031 532 K HA 0.032 4.262 4.320 -0.150 0.000 0.205 532 K C 1.562 178.052 176.600 -0.184 0.000 1.049 532 K CA 0.841 57.061 56.287 -0.111 0.000 0.939 532 K CB 0.214 32.650 32.500 -0.108 0.000 0.717 532 K HN -0.058 nan 8.250 nan 0.000 0.438 533 K N -0.081 120.118 120.400 -0.336 0.000 2.148 533 K HA -0.040 4.190 4.320 -0.150 0.000 0.204 533 K C 0.908 177.088 176.600 -0.700 0.000 1.050 533 K CA 0.968 56.884 56.287 -0.618 0.000 0.942 533 K CB -0.091 31.836 32.500 -0.954 0.000 0.724 533 K HN 0.333 nan 8.250 nan 0.000 0.446 534 A N 0.780 123.311 122.820 -0.481 0.000 2.832 534 A HA -0.219 4.011 4.320 -0.150 0.000 0.280 534 A C 0.622 178.079 177.584 -0.213 0.000 1.464 534 A CA 1.043 52.902 52.037 -0.297 0.000 0.804 534 A CB -2.490 16.424 19.000 -0.143 0.000 1.020 534 A HN 0.324 nan 8.150 nan 0.000 0.563 535 Y N -0.923 119.218 120.300 -0.266 0.000 2.242 535 Y HA 0.163 4.627 4.550 -0.142 0.000 0.291 535 Y C 1.575 177.359 175.900 -0.194 0.000 1.137 535 Y CA 1.581 59.527 58.100 -0.258 0.000 1.181 535 Y CB -0.396 37.572 38.460 -0.820 0.000 0.989 535 Y HN 0.928 nan 8.280 nan 0.000 0.527 536 V N -1.986 117.784 119.914 -0.239 0.000 2.914 536 V HA 0.570 4.600 4.120 -0.150 0.000 0.314 536 V C -0.698 175.152 176.094 -0.406 0.000 1.084 536 V CA -1.372 60.690 62.300 -0.397 0.000 0.963 536 V CB 2.840 34.390 31.823 -0.456 0.000 1.025 536 V HN -0.127 nan 8.190 nan 0.000 0.432 537 I N 2.588 122.882 120.570 -0.460 0.000 2.411 537 I HA 0.487 4.567 4.170 -0.150 0.000 0.284 537 I C -2.716 173.216 176.117 -0.309 0.000 1.012 537 I CA -2.406 58.614 61.300 -0.466 0.000 1.119 537 I CB 1.426 39.058 38.000 -0.613 0.000 1.261 537 I HN 0.472 nan 8.210 nan 0.000 0.448 538 P HA 0.136 nan 4.420 nan 0.000 0.262 538 P C 0.487 177.679 177.300 -0.181 0.000 1.199 538 P CA 0.448 63.451 63.100 -0.162 0.000 0.763 538 P CB 0.882 32.504 31.700 -0.130 0.000 0.790 539 T N 1.515 115.972 114.554 -0.161 0.000 3.115 539 T HA 0.122 4.382 4.350 -0.150 0.000 0.235 539 T C 0.477 175.089 174.700 -0.146 0.000 0.999 539 T CA 0.692 62.719 62.100 -0.121 0.000 1.276 539 T CB -0.067 68.772 68.868 -0.048 0.000 0.967 539 T HN 0.332 nan 8.240 nan 0.000 0.420 540 N N 0.510 119.141 118.700 -0.115 0.000 2.238 540 N HA 0.535 5.185 4.740 -0.150 0.000 0.302 540 N C -1.728 173.755 175.510 -0.046 0.000 1.072 540 N CA -0.547 52.465 53.050 -0.063 0.000 0.792 540 N CB 1.491 40.053 38.487 0.126 0.000 1.425 540 N HN 0.065 nan 8.380 nan 0.000 0.478 541 F N 0.939 120.989 119.950 0.167 0.000 2.397 541 F HA 0.528 4.965 4.527 -0.151 0.000 0.331 541 F C 0.768 176.685 175.800 0.194 0.000 1.090 541 F CA -0.654 57.462 58.000 0.193 0.000 1.065 541 F CB 1.016 40.095 39.000 0.132 0.000 1.184 541 F HN 0.129 nan 8.300 nan 0.000 0.499 542 M N 2.740 122.593 119.600 0.421 0.000 2.662 542 M HA 0.599 4.989 4.480 -0.150 0.000 0.310 542 M C -1.961 174.386 176.300 0.077 0.000 1.204 542 M CA -1.166 54.241 55.300 0.179 0.000 0.891 542 M CB 2.280 34.876 32.600 -0.005 0.000 1.732 542 M HN 0.543 nan 8.290 nan 0.000 0.467 543 L N 3.666 124.878 121.223 -0.018 0.000 2.305 543 L HA 0.486 4.736 4.340 -0.150 0.000 0.284 543 L C -1.019 175.745 176.870 -0.177 0.000 1.013 543 L CA -0.198 54.581 54.840 -0.102 0.000 0.819 543 L CB 1.138 43.115 42.059 -0.137 0.000 1.227 543 L HN 0.631 nan 8.230 nan 0.000 0.417 544 N N 3.518 122.105 118.700 -0.189 0.000 2.518 544 N HA 0.357 5.007 4.740 -0.150 0.000 0.283 544 N C -1.257 174.098 175.510 -0.257 0.000 1.119 544 N CA -0.009 52.907 53.050 -0.223 0.000 0.983 544 N CB 1.023 39.399 38.487 -0.186 0.000 1.139 544 N HN 0.524 nan 8.380 nan 0.000 0.465 545 Y N -1.715 118.395 120.300 -0.316 0.000 2.499 545 Y HA 0.732 5.192 4.550 -0.150 0.000 0.347 545 Y C -0.839 174.987 175.900 -0.123 0.000 0.987 545 Y CA -0.931 57.007 58.100 -0.270 0.000 1.044 545 Y CB 1.320 39.632 38.460 -0.247 0.000 1.245 545 Y HN 0.200 nan 8.280 nan 0.000 0.461 546 T N 4.778 119.343 114.554 0.017 0.000 2.949 546 T HA 0.361 4.621 4.350 -0.150 0.000 0.300 546 T C -3.144 171.612 174.700 0.094 0.000 0.988 546 T CA -1.487 60.591 62.100 -0.037 0.000 0.993 546 T CB 1.585 70.414 68.868 -0.065 0.000 0.984 546 T HN 0.460 nan 8.240 nan 0.000 0.442 547 P HA 0.354 nan 4.420 nan 0.000 0.282 547 P C -0.855 176.556 177.300 0.186 0.000 1.274 547 P CA -0.348 62.828 63.100 0.128 0.000 0.770 547 P CB 0.794 32.494 31.700 -0.000 0.000 0.867 548 V N 4.370 124.406 119.914 0.203 0.000 2.444 548 V HA 0.248 4.278 4.120 -0.150 0.000 0.294 548 V C 0.732 176.850 176.094 0.039 0.000 1.022 548 V CA -0.933 61.452 62.300 0.141 0.000 0.850 548 V CB 1.521 33.380 31.823 0.061 0.000 0.992 548 V HN 0.580 nan 8.190 nan 0.000 0.426 549 N N 3.697 122.354 118.700 -0.072 0.000 2.454 549 N HA 0.048 4.698 4.740 -0.150 0.000 0.254 549 N C 0.966 176.314 175.510 -0.269 0.000 1.228 549 N CA 0.167 52.900 53.050 -0.528 0.000 0.900 549 N CB 0.904 39.136 38.487 -0.426 0.000 1.089 549 N HN 0.609 nan 8.380 nan 0.000 0.449 550 K N 2.087 122.296 120.400 -0.318 0.000 2.515 550 K HA -0.113 4.117 4.320 -0.150 0.000 0.196 550 K C 1.636 178.298 176.600 0.105 0.000 1.038 550 K CA 0.652 56.880 56.287 -0.098 0.000 0.967 550 K CB 0.127 32.555 32.500 -0.121 0.000 0.780 550 K HN 0.604 nan 8.250 nan 0.000 0.483 551 R N 0.169 120.673 120.500 0.007 0.000 2.240 551 R HA 0.038 4.288 4.340 -0.150 0.000 0.203 551 R C 0.263 176.598 176.300 0.058 0.000 1.011 551 R CA 0.184 56.299 56.100 0.026 0.000 1.007 551 R CB -0.111 30.179 30.300 -0.016 0.000 0.911 551 R HN -0.178 nan 8.270 nan 0.000 0.468 552 V N 2.622 122.599 119.914 0.105 0.000 2.508 552 V HA 0.142 4.172 4.120 -0.150 0.000 0.281 552 V C 0.116 176.240 176.094 0.050 0.000 1.041 552 V CA -0.363 61.990 62.300 0.089 0.000 1.016 552 V CB 1.425 33.308 31.823 0.101 0.000 0.984 552 V HN 0.014 nan 8.190 nan 0.000 0.478 553 V N 3.596 123.497 119.914 -0.021 0.000 2.581 553 V HA 0.775 4.805 4.120 -0.150 0.000 0.303 553 V C 1.009 177.050 176.094 -0.088 0.000 1.041 553 V CA 0.280 62.521 62.300 -0.097 0.000 0.907 553 V CB 1.058 32.837 31.823 -0.073 0.000 0.994 553 V HN 1.160 nan 8.190 nan 0.000 0.442 554 G N 3.701 112.422 108.800 -0.132 0.000 2.176 554 G HA2 -0.252 3.618 3.960 -0.150 0.000 0.252 554 G HA3 -0.252 3.618 3.960 -0.150 0.000 0.252 554 G C -0.203 174.629 174.900 -0.112 0.000 1.024 554 G CA 0.449 45.484 45.100 -0.109 0.000 0.755 554 G HN 0.800 nan 8.290 nan 0.000 0.507 555 M N 1.319 120.861 119.600 -0.096 0.000 2.180 555 M HA 0.746 5.137 4.480 -0.150 0.000 0.358 555 M C 0.135 176.390 176.300 -0.076 0.000 1.233 555 M CA -0.173 55.075 55.300 -0.086 0.000 1.114 555 M CB 1.542 34.142 32.600 0.000 0.000 1.594 555 M HN 0.446 nan 8.290 nan 0.000 0.467 556 T N 4.394 118.873 114.554 -0.126 0.000 2.889 556 T HA 0.517 4.777 4.350 -0.150 0.000 0.315 556 T C -0.229 174.374 174.700 -0.161 0.000 1.291 556 T CA -0.724 61.306 62.100 -0.116 0.000 1.028 556 T CB 0.806 69.602 68.868 -0.119 0.000 1.235 556 T HN 0.729 nan 8.240 nan 0.000 0.491 557 L N 2.061 123.188 121.223 -0.161 0.000 2.700 557 L HA 0.346 4.596 4.340 -0.150 0.000 0.234 557 L C 0.398 177.045 176.870 -0.372 0.000 1.156 557 L CA -0.161 54.533 54.840 -0.243 0.000 0.946 557 L CB 0.168 42.102 42.059 -0.207 0.000 1.216 557 L HN 0.624 nan 8.230 nan 0.000 0.493 558 D N -0.902 119.337 120.400 -0.269 0.000 2.383 558 D HA -0.066 4.484 4.640 -0.150 0.000 0.252 558 D C 0.782 176.934 176.300 -0.245 0.000 1.166 558 D CA 0.161 54.008 54.000 -0.255 0.000 0.879 558 D CB 0.703 41.416 40.800 -0.146 0.000 1.164 558 D HN 0.009 nan 8.370 nan 0.000 0.462 559 Y N 1.887 122.109 120.300 -0.131 0.000 2.574 559 Y HA 0.100 4.561 4.550 -0.149 0.000 0.294 559 Y C 2.350 178.145 175.900 -0.176 0.000 1.142 559 Y CA 0.895 58.900 58.100 -0.158 0.000 1.314 559 Y CB 0.025 38.252 38.460 -0.388 0.000 0.991 559 Y HN 0.583 nan 8.280 nan 0.000 0.555 560 G N -0.553 108.220 108.800 -0.045 0.000 2.683 560 G HA2 0.165 4.035 3.960 -0.150 0.000 0.213 560 G HA3 0.165 4.035 3.960 -0.150 0.000 0.213 560 G C 0.605 175.458 174.900 -0.080 0.000 1.142 560 G CA 0.291 45.354 45.100 -0.062 0.000 0.793 560 G HN 0.338 nan 8.290 nan 0.000 0.534 561 A N 0.934 123.697 122.820 -0.094 0.000 2.396 561 A HA 0.597 4.827 4.320 -0.150 0.000 0.279 561 A C 1.269 178.758 177.584 -0.158 0.000 1.165 561 A CA -0.116 51.849 52.037 -0.121 0.000 0.824 561 A CB 0.330 19.252 19.000 -0.131 0.000 1.100 561 A HN 0.136 nan 8.150 nan 0.000 0.516 562 M N 1.542 121.001 119.600 -0.234 0.000 2.556 562 M HA 0.063 4.453 4.480 -0.150 0.000 0.264 562 M C 0.630 176.803 176.300 -0.212 0.000 1.163 562 M CA 0.817 55.862 55.300 -0.425 0.000 1.186 562 M CB -0.706 31.212 32.600 -1.138 0.000 1.321 562 M HN 0.701 nan 8.290 nan 0.000 0.485 563 N N 0.901 119.546 118.700 -0.091 0.000 2.346 563 N HA 0.068 4.718 4.740 -0.150 0.000 0.225 563 N C 0.899 176.411 175.510 0.004 0.000 1.144 563 N CA 0.224 53.300 53.050 0.044 0.000 0.837 563 N CB 0.127 38.667 38.487 0.089 0.000 1.069 563 N HN 0.283 nan 8.380 nan 0.000 0.487 564 T N -0.661 113.836 114.554 -0.096 0.000 2.665 564 T HA -0.169 4.091 4.350 -0.150 0.000 0.268 564 T C 1.467 176.040 174.700 -0.212 0.000 1.035 564 T CA 1.248 63.205 62.100 -0.238 0.000 1.151 564 T CB -0.243 68.357 68.868 -0.446 0.000 0.862 564 T HN 0.493 nan 8.240 nan 0.000 0.438 565 W N 0.835 122.152 121.300 0.028 0.000 2.519 565 W HA 0.097 4.667 4.660 -0.150 0.000 0.266 565 W C 3.004 179.609 176.519 0.143 0.000 1.253 565 W CA 0.288 57.669 57.345 0.059 0.000 1.274 565 W CB -0.209 29.280 29.460 0.049 0.000 1.114 565 W HN 0.177 nan 8.180 nan 0.000 0.596 566 S N 0.157 116.013 115.700 0.261 0.000 2.406 566 S HA -0.089 4.291 4.470 -0.150 0.000 0.224 566 S C 1.480 176.150 174.600 0.117 0.000 1.030 566 S CA 1.011 59.307 58.200 0.160 0.000 0.958 566 S CB -0.041 63.233 63.200 0.122 0.000 0.811 566 S HN 0.241 nan 8.310 nan 0.000 0.489 567 E N 0.182 120.428 120.200 0.077 0.000 2.400 567 E HA 0.205 4.465 4.350 -0.150 0.000 0.195 567 E C 0.374 176.987 176.600 0.022 0.000 1.012 567 E CA -0.191 56.230 56.400 0.034 0.000 0.875 567 E CB 0.290 29.992 29.700 0.003 0.000 0.859 567 E HN 0.488 nan 8.360 nan 0.000 0.498 568 I N 0.931 121.521 120.570 0.033 0.000 2.634 568 I HA 0.184 4.264 4.170 -0.150 0.000 0.284 568 I C 0.323 176.478 176.117 0.063 0.000 1.124 568 I CA 0.237 61.547 61.300 0.016 0.000 1.417 568 I CB 0.584 38.570 38.000 -0.023 0.000 1.396 568 I HN -0.017 nan 8.210 nan 0.000 0.571 569 G N 5.740 114.561 108.800 0.034 0.000 2.663 569 G HA2 0.596 4.466 3.960 -0.150 0.000 0.299 569 G HA3 0.596 4.466 3.960 -0.150 0.000 0.299 569 G C -1.345 173.573 174.900 0.030 0.000 1.372 569 G CA -0.219 44.909 45.100 0.045 0.000 0.781 569 G HN 0.716 nan 8.290 nan 0.000 0.491 570 V N -2.162 117.770 119.914 0.030 0.000 2.960 570 V HA 0.811 4.841 4.120 -0.150 0.000 0.315 570 V C 0.900 177.001 176.094 0.013 0.000 1.087 570 V CA 0.320 62.633 62.300 0.022 0.000 0.982 570 V CB 1.475 33.314 31.823 0.027 0.000 1.039 570 V HN 1.321 nan 8.190 nan 0.000 0.437 571 S N 0.585 116.290 115.700 0.008 0.000 2.483 571 S HA 0.298 4.678 4.470 -0.150 0.000 0.221 571 S C 0.815 175.417 174.600 0.003 0.000 1.030 571 S CA 0.472 58.673 58.200 0.002 0.000 0.925 571 S CB -0.278 62.921 63.200 -0.001 0.000 0.795 571 S HN 1.757 nan 8.310 nan 0.000 0.511 572 S N -0.041 115.661 115.700 0.004 0.000 2.705 572 S HA 0.886 5.266 4.470 -0.150 0.000 0.280 572 S C -0.281 174.321 174.600 0.004 0.000 1.174 572 S CA -0.549 57.652 58.200 0.002 0.000 0.823 572 S CB 1.019 64.216 63.200 -0.003 0.000 1.162 572 S HN 0.628 nan 8.310 nan 0.000 0.487 573 A N 0.923 123.745 122.820 0.003 0.000 2.621 573 A HA 0.728 4.958 4.320 -0.150 0.000 0.267 573 A C 0.289 177.872 177.584 -0.001 0.000 1.506 573 A CA -0.653 51.387 52.037 0.005 0.000 0.873 573 A CB 0.084 19.089 19.000 0.007 0.000 1.577 573 A HN 0.895 nan 8.150 nan 0.000 0.536 574 K N 0.000 120.400 120.400 -0.000 0.000 2.780 574 K HA 0.000 4.230 4.320 -0.150 0.000 0.191 574 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 574 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 574 K HN 0.000 nan 8.250 nan 0.000 0.543