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 1zum_1_D DATA FIRST_RESID 7 DATA SEQUENCE AVPAPNQQPE VFCNQIFINN EWHDAVSRKT FPTVNPSTGE VICQVAEGDK DATA SEQUENCE EDVDKAVKAA RAAFQLGSPW RRMDASHRGR LLNRLADLIE RDRTYLAALE DATA SEQUENCE TLDNGKPYVI SYLVDLDMVL KCLRYYAGWA DKYHGKTIPI DGDFFSYTRH DATA SEQUENCE EPVGVCGQII PWNFPLLMQA WKLGPALATG NVVVMKVAEQ TPLTALYVAN DATA SEQUENCE LIKEAGFPPG VVNIVPGFGP TAGAAIASHE DVDKVAFTGS TXXXXXXXXX DATA SEQUENCE XXXXXXXRVT LELGGKSPNI IMSDADMDWA VEQAHFALFF NQGQCCCAGS DATA SEQUENCE RTFVQEDIYD EFVERSVARA KSRVVGNPFD SKTEQGPQVD ETQFKKILGY DATA SEQUENCE INTGKQEGAK LLCGGGIAAD RGYFIQPTVF GDVQDGMTIA KEEIFGPVMQ DATA SEQUENCE ILKFKTIEEV VGRANNSXXG LAAAVFTKDL DKANYLSQAL QAGTVWVNCY DATA SEQUENCE DVFGAQSPFG GYXXXXXXXX LGEYGLQAYT KVKTVTVKVP QKNS 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.584 177.584 0.000 0.000 1.274 7 A CA 0.000 52.055 52.037 0.030 0.000 0.836 7 A CB 0.000 19.020 19.000 0.033 0.000 0.831 8 V N 3.335 123.214 119.914 -0.058 0.000 2.495 8 V HA 0.590 4.763 4.120 0.088 0.000 0.298 8 V C -2.093 173.893 176.094 -0.180 0.000 1.031 8 V CA -1.409 60.748 62.300 -0.238 0.000 0.871 8 V CB 1.509 33.235 31.823 -0.161 0.000 0.988 8 V HN 0.861 nan 8.190 nan 0.000 0.432 9 P HA 0.384 nan 4.420 nan 0.000 0.272 9 P C -0.331 176.962 177.300 -0.010 0.000 1.223 9 P CA -0.182 62.863 63.100 -0.092 0.000 0.784 9 P CB 0.554 32.214 31.700 -0.068 0.000 0.923 10 A N 4.101 126.906 122.820 -0.025 0.000 2.520 10 A HA 0.333 4.706 4.320 0.088 0.000 0.245 10 A C -1.694 175.799 177.584 -0.151 0.000 1.072 10 A CA -0.639 51.356 52.037 -0.069 0.000 0.761 10 A CB -1.018 17.944 19.000 -0.063 0.000 1.004 10 A HN 0.438 nan 8.150 nan 0.000 0.499 11 P HA 0.176 nan 4.420 nan 0.000 0.278 11 P C -0.915 176.153 177.300 -0.386 0.000 1.258 11 P CA -0.736 62.042 63.100 -0.536 0.000 0.811 11 P CB 0.807 31.805 31.700 -1.169 0.000 1.063 12 N N 1.245 119.754 118.700 -0.318 0.000 2.527 12 N HA 0.046 4.839 4.740 0.088 0.000 0.236 12 N C 0.782 175.982 175.510 -0.518 0.000 0.999 12 N CA -0.044 52.837 53.050 -0.280 0.000 0.935 12 N CB 0.471 38.899 38.487 -0.097 0.000 1.132 12 N HN 0.240 nan 8.380 nan 0.000 0.511 13 Q N 1.191 120.533 119.800 -0.764 0.000 2.508 13 Q HA -0.025 4.368 4.340 0.088 0.000 0.214 13 Q C -0.208 175.413 176.000 -0.632 0.000 0.979 13 Q CA 0.879 55.906 55.803 -1.295 0.000 0.911 13 Q CB 0.340 28.474 28.738 -1.007 0.000 0.969 13 Q HN 0.574 nan 8.270 nan 0.000 0.504 14 Q N 0.685 120.283 119.800 -0.336 0.000 3.048 14 Q HA 0.236 4.629 4.340 0.088 0.000 0.337 14 Q C -2.476 173.464 176.000 -0.100 0.000 0.845 14 Q CA -1.310 54.395 55.803 -0.162 0.000 0.942 14 Q CB 1.479 30.137 28.738 -0.135 0.000 1.454 14 Q HN 0.214 nan 8.270 nan 0.000 0.392 15 P HA -0.007 nan 4.420 nan 0.000 0.268 15 P C -0.066 177.241 177.300 0.012 0.000 1.205 15 P CA 0.108 63.231 63.100 0.037 0.000 0.771 15 P CB 1.200 32.909 31.700 0.015 0.000 0.858 16 E N 1.552 121.754 120.200 0.003 0.000 2.366 16 E HA 0.227 4.630 4.350 0.088 0.000 0.266 16 E C -0.817 175.575 176.600 -0.347 0.000 1.051 16 E CA -0.704 55.534 56.400 -0.270 0.000 0.884 16 E CB 0.741 30.128 29.700 -0.522 0.000 1.006 16 E HN 0.152 nan 8.360 nan 0.000 0.417 17 V N 5.705 125.382 119.914 -0.394 0.000 2.370 17 V HA 0.141 4.314 4.120 0.088 0.000 0.279 17 V C -0.033 175.818 176.094 -0.405 0.000 1.029 17 V CA -0.160 61.991 62.300 -0.248 0.000 0.870 17 V CB 0.796 32.532 31.823 -0.145 0.000 0.984 17 V HN 0.706 nan 8.190 nan 0.000 0.451 18 F N 1.623 121.583 119.950 0.017 0.000 2.694 18 F HA 0.265 4.845 4.527 0.088 0.000 0.292 18 F C 0.967 176.664 175.800 -0.172 0.000 1.121 18 F CA -0.058 57.922 58.000 -0.033 0.000 1.352 18 F CB 0.356 39.393 39.000 0.062 0.000 1.107 18 F HN 0.377 nan 8.300 nan 0.000 0.597 19 C N 1.819 121.112 119.300 -0.012 0.000 2.396 19 C HA 0.475 4.988 4.460 0.088 0.000 0.321 19 C C 0.242 175.054 174.990 -0.297 0.000 1.233 19 C CA -0.809 57.956 59.018 -0.421 0.000 1.440 19 C CB 0.683 28.167 27.740 -0.426 0.000 2.110 19 C HN 0.541 nan 8.230 nan 0.000 0.473 20 N N 1.041 119.524 118.700 -0.361 0.000 2.361 20 N HA 0.066 4.859 4.740 0.088 0.000 0.253 20 N C -0.535 174.910 175.510 -0.108 0.000 1.413 20 N CA -0.284 52.654 53.050 -0.187 0.000 0.821 20 N CB -0.065 38.315 38.487 -0.180 0.000 1.380 20 N HN 0.803 nan 8.380 nan 0.000 0.493 21 Q N -0.292 119.497 119.800 -0.018 0.000 2.962 21 Q HA 0.550 4.943 4.340 0.088 0.000 0.282 21 Q C -0.401 175.889 176.000 0.483 0.000 1.058 21 Q CA -1.104 54.832 55.803 0.222 0.000 0.854 21 Q CB 1.532 30.438 28.738 0.280 0.000 1.441 21 Q HN 0.026 nan 8.270 nan 0.000 0.497 22 I N 1.332 122.160 120.570 0.431 0.000 2.474 22 I HA 0.167 4.390 4.170 0.088 0.000 0.287 22 I C -0.487 175.865 176.117 0.392 0.000 1.048 22 I CA 0.168 61.675 61.300 0.345 0.000 1.383 22 I CB -0.163 37.947 38.000 0.182 0.000 1.412 22 I HN 0.480 nan 8.210 nan 0.000 0.531 23 F N 7.739 127.700 119.950 0.019 0.000 2.332 23 F HA 0.583 5.163 4.527 0.088 0.000 0.368 23 F C -0.386 175.273 175.800 -0.235 0.000 1.110 23 F CA -0.438 57.352 58.000 -0.349 0.000 1.087 23 F CB 0.517 39.169 39.000 -0.580 0.000 1.235 23 F HN 0.231 nan 8.300 nan 0.000 0.470 24 I N 5.503 125.760 120.570 -0.521 0.000 2.569 24 I HA 0.219 4.442 4.170 0.088 0.000 0.290 24 I C -0.367 175.479 176.117 -0.451 0.000 1.088 24 I CA -1.060 59.979 61.300 -0.436 0.000 1.047 24 I CB 1.834 39.540 38.000 -0.490 0.000 1.237 24 I HN 0.482 nan 8.210 nan 0.000 0.421 25 N N 4.771 123.242 118.700 -0.382 0.000 2.727 25 N HA -0.251 4.542 4.740 0.088 0.000 0.249 25 N C 0.068 175.335 175.510 -0.405 0.000 1.048 25 N CA 1.287 54.162 53.050 -0.292 0.000 0.714 25 N CB -1.071 37.326 38.487 -0.150 0.000 0.959 25 N HN 0.939 nan 8.380 nan 0.000 0.544 26 N N -1.720 116.524 118.700 -0.759 0.000 2.741 26 N HA -0.237 4.556 4.740 0.088 0.000 0.251 26 N C -0.946 174.106 175.510 -0.764 0.000 1.112 26 N CA 1.245 53.824 53.050 -0.785 0.000 0.750 26 N CB -0.386 37.960 38.487 -0.235 0.000 1.119 26 N HN 0.615 nan 8.380 nan 0.000 0.561 27 E N -0.851 118.826 120.200 -0.872 0.000 2.336 27 E HA 0.380 4.783 4.350 0.088 0.000 0.267 27 E C -1.008 175.254 176.600 -0.565 0.000 0.906 27 E CA -0.693 55.381 56.400 -0.543 0.000 0.781 27 E CB 1.124 30.644 29.700 -0.301 0.000 1.261 27 E HN 0.123 nan 8.360 nan 0.000 0.436 28 W N 1.674 122.915 121.300 -0.098 0.000 2.361 28 W HA 0.307 5.020 4.660 0.089 0.000 0.309 28 W C 0.295 176.763 176.519 -0.084 0.000 1.122 28 W CA -0.305 57.062 57.345 0.038 0.000 1.208 28 W CB 0.851 30.356 29.460 0.075 0.000 1.246 28 W HN 0.283 nan 8.180 nan 0.000 0.490 29 H N 1.670 120.882 119.070 0.236 0.000 2.690 29 H HA 0.225 4.834 4.556 0.088 0.000 0.368 29 H C -0.797 174.614 175.328 0.137 0.000 1.150 29 H CA -1.092 55.034 56.048 0.131 0.000 1.174 29 H CB 2.154 31.947 29.762 0.053 0.000 1.684 29 H HN 0.192 nan 8.280 nan 0.000 0.538 30 D N 0.570 121.096 120.400 0.209 0.000 2.354 30 D HA 0.306 4.999 4.640 0.088 0.000 0.247 30 D C 0.178 176.554 176.300 0.125 0.000 1.138 30 D CA -0.380 53.700 54.000 0.134 0.000 0.958 30 D CB 1.114 41.964 40.800 0.084 0.000 1.144 30 D HN 0.637 nan 8.370 nan 0.000 0.458 31 A N 0.627 123.501 122.820 0.089 0.000 2.466 31 A HA 0.106 4.479 4.320 0.088 0.000 0.238 31 A C 1.536 179.159 177.584 0.065 0.000 1.074 31 A CA -0.398 51.682 52.037 0.073 0.000 0.774 31 A CB 0.315 19.352 19.000 0.061 0.000 1.015 31 A HN 0.422 nan 8.150 nan 0.000 0.498 32 V N 2.140 122.087 119.914 0.055 0.000 2.392 32 V HA -0.228 3.945 4.120 0.088 0.000 0.249 32 V C 2.684 178.805 176.094 0.045 0.000 1.059 32 V CA 2.733 65.062 62.300 0.049 0.000 1.051 32 V CB -0.736 31.110 31.823 0.039 0.000 0.658 32 V HN 1.126 nan 8.190 nan 0.000 0.455 33 S N -0.662 115.065 115.700 0.046 0.000 2.562 33 S HA -0.063 4.460 4.470 0.088 0.000 0.221 33 S C 1.233 175.859 174.600 0.044 0.000 0.975 33 S CA 0.423 58.649 58.200 0.044 0.000 0.918 33 S CB -0.192 63.037 63.200 0.048 0.000 0.772 33 S HN 0.632 nan 8.310 nan 0.000 0.531 34 R N -0.244 120.284 120.500 0.045 0.000 3.922 34 R HA -0.130 4.263 4.340 0.088 0.000 0.447 34 R C -0.387 175.936 176.300 0.038 0.000 1.035 34 R CA 1.243 57.367 56.100 0.041 0.000 1.289 34 R CB -2.199 28.122 30.300 0.035 0.000 1.906 34 R HN 0.501 nan 8.270 nan 0.000 0.540 35 K N 1.104 121.532 120.400 0.047 0.000 2.230 35 K HA 0.271 4.644 4.320 0.088 0.000 0.253 35 K C 0.504 177.132 176.600 0.047 0.000 1.008 35 K CA 0.631 56.952 56.287 0.056 0.000 0.910 35 K CB 0.885 33.431 32.500 0.077 0.000 0.994 35 K HN 0.040 nan 8.250 nan 0.000 0.495 36 T N 1.426 116.012 114.554 0.054 0.000 2.932 36 T HA 0.530 4.933 4.350 0.088 0.000 0.318 36 T C -1.686 173.057 174.700 0.073 0.000 1.265 36 T CA -0.878 61.223 62.100 0.002 0.000 1.036 36 T CB 0.475 69.309 68.868 -0.057 0.000 1.209 36 T HN 0.421 nan 8.240 nan 0.000 0.484 37 F N 3.290 123.222 119.950 -0.030 0.000 2.538 37 F HA 0.945 5.525 4.527 0.088 0.000 0.325 37 F C -2.861 172.955 175.800 0.026 0.000 1.066 37 F CA -2.874 55.140 58.000 0.023 0.000 0.946 37 F CB 1.257 40.261 39.000 0.006 0.000 1.199 37 F HN 0.253 nan 8.300 nan 0.000 0.473 38 P HA 0.188 nan 4.420 nan 0.000 0.288 38 P C -1.036 176.393 177.300 0.214 0.000 1.267 38 P CA -0.230 62.932 63.100 0.103 0.000 0.815 38 P CB 1.957 33.720 31.700 0.106 0.000 0.989 39 T N 1.746 116.348 114.554 0.081 0.000 2.779 39 T HA 0.410 4.813 4.350 0.088 0.000 0.280 39 T C -0.568 174.169 174.700 0.062 0.000 0.987 39 T CA -0.503 61.672 62.100 0.126 0.000 0.966 39 T CB 0.312 69.230 68.868 0.084 0.000 0.933 39 T HN 0.071 nan 8.240 nan 0.000 0.442 40 V N 5.619 125.572 119.914 0.064 0.000 2.612 40 V HA 0.464 4.637 4.120 0.088 0.000 0.301 40 V C 0.479 176.581 176.094 0.013 0.000 1.046 40 V CA -1.159 61.164 62.300 0.038 0.000 0.946 40 V CB 1.726 33.589 31.823 0.067 0.000 1.003 40 V HN 0.879 nan 8.190 nan 0.000 0.459 41 N N 4.872 123.565 118.700 -0.012 0.000 2.406 41 N HA 0.246 5.039 4.740 0.088 0.000 0.251 41 N C -1.920 173.539 175.510 -0.085 0.000 1.069 41 N CA -1.975 51.053 53.050 -0.037 0.000 0.947 41 N CB 1.752 40.223 38.487 -0.026 0.000 1.111 41 N HN 0.249 nan 8.380 nan 0.000 0.497 42 P HA -0.027 nan 4.420 nan 0.000 0.221 42 P C 0.759 177.810 177.300 -0.416 0.000 1.145 42 P CA 0.944 63.959 63.100 -0.143 0.000 0.795 42 P CB 0.397 32.041 31.700 -0.093 0.000 0.775 43 S N -1.572 113.967 115.700 -0.268 0.000 2.461 43 S HA -0.055 4.469 4.470 0.088 0.000 0.228 43 S C 1.696 176.261 174.600 -0.059 0.000 1.005 43 S CA 1.708 59.814 58.200 -0.156 0.000 0.942 43 S CB -0.695 62.522 63.200 0.028 0.000 0.776 43 S HN 0.390 nan 8.310 nan 0.000 0.514 44 T N -3.652 110.811 114.554 -0.151 0.000 2.954 44 T HA 0.462 4.865 4.350 0.088 0.000 0.252 44 T C 1.476 176.042 174.700 -0.224 0.000 0.983 44 T CA 0.827 62.849 62.100 -0.130 0.000 0.941 44 T CB 0.407 69.237 68.868 -0.063 0.000 1.141 44 T HN 0.462 nan 8.240 nan 0.000 0.500 45 G N 1.512 110.129 108.800 -0.305 0.000 2.176 45 G HA2 -0.218 3.795 3.960 0.088 0.000 0.253 45 G HA3 -0.218 3.795 3.960 0.088 0.000 0.253 45 G C -0.214 174.633 174.900 -0.088 0.000 0.979 45 G CA 0.214 45.152 45.100 -0.270 0.000 0.641 45 G HN 0.685 nan 8.290 nan 0.000 0.530 46 E N -0.225 119.931 120.200 -0.074 0.000 2.283 46 E HA 0.504 4.907 4.350 0.088 0.000 0.271 46 E C 0.366 176.956 176.600 -0.018 0.000 1.031 46 E CA -0.838 55.540 56.400 -0.036 0.000 0.868 46 E CB 2.042 31.719 29.700 -0.037 0.000 1.094 46 E HN 0.073 nan 8.360 nan 0.000 0.401 47 V N 3.576 123.485 119.914 -0.008 0.000 2.572 47 V HA -0.046 4.127 4.120 0.088 0.000 0.291 47 V C 1.302 177.385 176.094 -0.017 0.000 1.039 47 V CA 0.580 62.879 62.300 -0.002 0.000 1.055 47 V CB 0.369 32.193 31.823 0.001 0.000 0.969 47 V HN 0.670 nan 8.190 nan 0.000 0.482 48 I N 3.735 124.294 120.570 -0.019 0.000 2.296 48 I HA 0.051 4.274 4.170 0.088 0.000 0.242 48 I C 0.964 177.050 176.117 -0.052 0.000 1.087 48 I CA 1.236 62.517 61.300 -0.032 0.000 1.393 48 I CB 0.213 38.197 38.000 -0.027 0.000 1.093 48 I HN 0.880 nan 8.210 nan 0.000 0.421 49 C N -1.945 117.319 119.300 -0.060 0.000 3.211 49 C HA 0.526 5.039 4.460 0.088 0.000 0.350 49 C C -0.912 174.010 174.990 -0.113 0.000 1.413 49 C CA -1.096 57.870 59.018 -0.086 0.000 1.203 49 C CB 1.215 28.892 27.740 -0.105 0.000 1.506 49 C HN 0.201 nan 8.230 nan 0.000 0.448 50 Q N 0.243 119.961 119.800 -0.137 0.000 2.222 50 Q HA 0.834 5.227 4.340 0.088 0.000 0.252 50 Q C -0.795 175.028 176.000 -0.296 0.000 0.926 50 Q CA -0.311 55.379 55.803 -0.189 0.000 0.899 50 Q CB 1.679 30.343 28.738 -0.124 0.000 1.250 50 Q HN 0.816 nan 8.270 nan 0.000 0.441 51 V N 1.637 121.236 119.914 -0.525 0.000 2.760 51 V HA 0.711 4.884 4.120 0.088 0.000 0.309 51 V C -0.656 175.107 176.094 -0.552 0.000 1.077 51 V CA -1.299 60.626 62.300 -0.626 0.000 0.910 51 V CB 1.760 32.970 31.823 -1.022 0.000 1.008 51 V HN 0.939 nan 8.190 nan 0.000 0.424 52 A N 2.663 125.345 122.820 -0.230 0.000 2.567 52 A HA 0.209 4.582 4.320 0.088 0.000 0.240 52 A C 0.373 177.967 177.584 0.017 0.000 1.053 52 A CA 0.303 52.301 52.037 -0.065 0.000 0.755 52 A CB -0.065 18.959 19.000 0.039 0.000 0.978 52 A HN 0.927 nan 8.150 nan 0.000 0.507 53 E N 2.834 123.082 120.200 0.079 0.000 1.986 53 E HA 0.383 4.786 4.350 0.088 0.000 0.264 53 E C 0.615 177.244 176.600 0.048 0.000 1.023 53 E CA -0.310 56.165 56.400 0.126 0.000 0.834 53 E CB 0.249 30.003 29.700 0.090 0.000 1.111 53 E HN 0.816 nan 8.360 nan 0.000 0.417 54 G N 3.472 112.304 108.800 0.054 0.000 2.491 54 G HA2 0.049 4.062 3.960 0.088 0.000 0.242 54 G HA3 0.049 4.062 3.960 0.088 0.000 0.242 54 G C -0.328 174.586 174.900 0.024 0.000 1.266 54 G CA -0.210 44.916 45.100 0.044 0.000 0.844 54 G HN 0.584 nan 8.290 nan 0.000 0.571 55 D N -0.255 120.168 120.400 0.037 0.000 2.837 55 D HA 0.198 4.891 4.640 0.088 0.000 0.294 55 D C 1.262 177.590 176.300 0.046 0.000 1.158 55 D CA -0.794 53.233 54.000 0.044 0.000 1.073 55 D CB 1.738 42.567 40.800 0.049 0.000 1.419 55 D HN 0.291 nan 8.370 nan 0.000 0.584 56 K N 0.387 120.816 120.400 0.048 0.000 2.044 56 K HA -0.194 4.179 4.320 0.088 0.000 0.210 56 K C 1.521 178.153 176.600 0.053 0.000 1.049 56 K CA 1.749 58.067 56.287 0.051 0.000 0.927 56 K CB 0.045 32.568 32.500 0.038 0.000 0.713 56 K HN 0.315 nan 8.250 nan 0.000 0.443 57 E N 0.170 120.395 120.200 0.041 0.000 2.150 57 E HA -0.165 4.238 4.350 0.088 0.000 0.193 57 E C 1.653 178.269 176.600 0.027 0.000 0.985 57 E CA 1.186 57.607 56.400 0.035 0.000 0.814 57 E CB 0.033 29.751 29.700 0.029 0.000 0.752 57 E HN 0.435 nan 8.360 nan 0.000 0.466 58 D N 0.352 120.766 120.400 0.024 0.000 2.149 58 D HA -0.097 4.596 4.640 0.088 0.000 0.201 58 D C 2.114 178.412 176.300 -0.005 0.000 0.972 58 D CA 0.737 54.739 54.000 0.003 0.000 0.835 58 D CB 0.081 40.892 40.800 0.018 0.000 0.966 58 D HN 0.043 nan 8.370 nan 0.000 0.476 59 V N 1.507 121.436 119.914 0.025 0.000 2.343 59 V HA -0.237 3.936 4.120 0.088 0.000 0.247 59 V C 2.164 178.272 176.094 0.022 0.000 1.051 59 V CA 1.824 64.141 62.300 0.027 0.000 1.036 59 V CB -0.426 31.437 31.823 0.066 0.000 0.654 59 V HN 0.066 nan 8.190 nan 0.000 0.451 60 D N -0.135 120.313 120.400 0.081 0.000 2.144 60 D HA -0.180 4.513 4.640 0.088 0.000 0.199 60 D C 2.208 178.523 176.300 0.024 0.000 0.984 60 D CA 1.331 55.406 54.000 0.125 0.000 0.834 60 D CB -0.051 40.838 40.800 0.147 0.000 0.955 60 D HN 0.371 nan 8.370 nan 0.000 0.465 61 K N -0.192 120.198 120.400 -0.017 0.000 2.057 61 K HA -0.010 4.363 4.320 0.088 0.000 0.206 61 K C 2.156 178.695 176.600 -0.102 0.000 1.050 61 K CA 1.036 57.284 56.287 -0.065 0.000 0.935 61 K CB -0.103 32.332 32.500 -0.107 0.000 0.715 61 K HN 0.112 nan 8.250 nan 0.000 0.439 62 A N 0.971 123.728 122.820 -0.105 0.000 1.877 62 A HA -0.119 4.254 4.320 0.088 0.000 0.216 62 A C 2.352 179.866 177.584 -0.118 0.000 1.186 62 A CA 1.395 53.364 52.037 -0.115 0.000 0.620 62 A CB -0.669 18.280 19.000 -0.085 0.000 0.822 62 A HN 0.066 nan 8.150 nan 0.000 0.443 63 V N 0.275 120.099 119.914 -0.151 0.000 2.407 63 V HA -0.274 3.899 4.120 0.088 0.000 0.248 63 V C 2.428 178.435 176.094 -0.145 0.000 1.055 63 V CA 2.319 64.482 62.300 -0.228 0.000 1.049 63 V CB -0.694 30.796 31.823 -0.556 0.000 0.662 63 V HN 0.533 nan 8.190 nan 0.000 0.455 64 K N 0.252 120.597 120.400 -0.091 0.000 2.057 64 K HA -0.094 4.279 4.320 0.088 0.000 0.206 64 K C 2.352 178.932 176.600 -0.033 0.000 1.050 64 K CA 1.403 57.669 56.287 -0.036 0.000 0.935 64 K CB -0.403 32.090 32.500 -0.012 0.000 0.715 64 K HN 0.470 nan 8.250 nan 0.000 0.439 65 A N 1.727 124.512 122.820 -0.060 0.000 1.877 65 A HA -0.143 4.230 4.320 0.088 0.000 0.216 65 A C 2.411 179.972 177.584 -0.038 0.000 1.186 65 A CA 1.931 53.932 52.037 -0.060 0.000 0.620 65 A CB -0.749 18.188 19.000 -0.106 0.000 0.822 65 A HN 0.332 nan 8.150 nan 0.000 0.443 66 A N -0.162 122.627 122.820 -0.051 0.000 1.883 66 A HA -0.191 4.182 4.320 0.088 0.000 0.217 66 A C 2.189 179.802 177.584 0.047 0.000 1.186 66 A CA 2.315 54.335 52.037 -0.027 0.000 0.624 66 A CB -0.493 18.468 19.000 -0.066 0.000 0.822 66 A HN 0.479 nan 8.150 nan 0.000 0.444 67 R N 0.251 120.770 120.500 0.032 0.000 2.091 67 R HA -0.062 4.331 4.340 0.088 0.000 0.238 67 R C 2.099 178.486 176.300 0.144 0.000 1.136 67 R CA 2.076 58.235 56.100 0.098 0.000 0.959 67 R CB -0.927 29.404 30.300 0.052 0.000 0.856 67 R HN 0.404 nan 8.270 nan 0.000 0.437 68 A N 0.131 123.002 122.820 0.085 0.000 1.898 68 A HA 0.027 4.400 4.320 0.088 0.000 0.216 68 A C 2.310 179.957 177.584 0.104 0.000 1.181 68 A CA 1.612 53.695 52.037 0.077 0.000 0.620 68 A CB -0.983 18.040 19.000 0.038 0.000 0.819 68 A HN 0.475 nan 8.150 nan 0.000 0.442 69 A N -2.281 120.606 122.820 0.111 0.000 2.172 69 A HA 0.103 4.476 4.320 0.088 0.000 0.216 69 A C 1.660 179.412 177.584 0.279 0.000 1.154 69 A CA 1.186 53.307 52.037 0.140 0.000 0.701 69 A CB -0.537 18.497 19.000 0.056 0.000 0.789 69 A HN 0.609 nan 8.150 nan 0.000 0.465 70 F N 0.038 120.065 119.950 0.129 0.000 2.695 70 F HA 0.230 4.808 4.527 0.086 0.000 0.303 70 F C 0.639 176.511 175.800 0.121 0.000 1.091 70 F CA -0.336 57.767 58.000 0.172 0.000 1.300 70 F CB 0.205 39.291 39.000 0.143 0.000 1.071 70 F HN 0.074 nan 8.300 nan 0.000 0.578 71 Q N 1.917 121.749 119.800 0.054 0.000 2.361 71 Q HA 0.100 4.493 4.340 0.088 0.000 0.276 71 Q C -0.100 175.832 176.000 -0.113 0.000 1.022 71 Q CA 0.161 55.951 55.803 -0.022 0.000 0.898 71 Q CB 0.727 29.483 28.738 0.031 0.000 1.246 71 Q HN 0.292 nan 8.270 nan 0.000 0.410 72 L N 0.996 122.143 121.223 -0.127 0.000 2.540 72 L HA 0.071 4.464 4.340 0.088 0.000 0.276 72 L C 1.504 178.334 176.870 -0.066 0.000 1.212 72 L CA 1.313 56.080 54.840 -0.122 0.000 0.893 72 L CB -0.108 41.901 42.059 -0.083 0.000 1.138 72 L HN 0.986 nan 8.230 nan 0.000 0.491 73 G N 1.227 109.990 108.800 -0.063 0.000 2.195 73 G HA2 -0.294 3.720 3.960 0.088 0.000 0.246 73 G HA3 -0.294 3.720 3.960 0.088 0.000 0.246 73 G C 0.355 175.248 174.900 -0.011 0.000 0.984 73 G CA 0.204 45.285 45.100 -0.031 0.000 0.633 73 G HN 0.860 nan 8.290 nan 0.000 0.525 74 S N 0.538 116.236 115.700 -0.004 0.000 2.608 74 S HA 0.582 5.105 4.470 0.088 0.000 0.261 74 S C -0.605 174.036 174.600 0.069 0.000 1.314 74 S CA -0.218 58.008 58.200 0.043 0.000 0.992 74 S CB 1.888 65.133 63.200 0.075 0.000 0.935 74 S HN -0.003 nan 8.310 nan 0.000 0.564 75 P HA -0.090 nan 4.420 nan 0.000 0.215 75 P C 1.283 178.712 177.300 0.215 0.000 1.153 75 P CA 1.172 64.351 63.100 0.131 0.000 0.853 75 P CB -0.115 31.669 31.700 0.140 0.000 0.788 76 W N 0.182 121.507 121.300 0.043 0.000 2.388 76 W HA -0.153 4.562 4.660 0.091 0.000 0.294 76 W C 1.705 178.249 176.519 0.042 0.000 1.212 76 W CA 0.718 58.107 57.345 0.073 0.000 1.271 76 W CB -0.072 29.458 29.460 0.117 0.000 1.126 76 W HN -0.155 nan 8.180 nan 0.000 0.535 77 R N 0.221 120.729 120.500 0.013 0.000 2.119 77 R HA -0.024 4.369 4.340 0.088 0.000 0.222 77 R C 2.084 178.304 176.300 -0.133 0.000 1.088 77 R CA 0.880 56.884 56.100 -0.159 0.000 0.984 77 R CB -0.726 29.459 30.300 -0.192 0.000 0.884 77 R HN 0.295 nan 8.270 nan 0.000 0.447 78 R N -0.153 120.307 120.500 -0.068 0.000 2.200 78 R HA 0.153 4.546 4.340 0.088 0.000 0.208 78 R C 1.132 177.392 176.300 -0.066 0.000 1.033 78 R CA -0.138 55.926 56.100 -0.059 0.000 1.000 78 R CB -0.019 30.262 30.300 -0.032 0.000 0.906 78 R HN 0.121 nan 8.270 nan 0.000 0.462 79 M N 2.237 121.797 119.600 -0.066 0.000 2.251 79 M HA -0.061 4.472 4.480 0.088 0.000 0.343 79 M C -0.712 175.539 176.300 -0.081 0.000 1.245 79 M CA 0.475 55.738 55.300 -0.061 0.000 1.061 79 M CB 0.511 33.107 32.600 -0.007 0.000 1.723 79 M HN -0.062 nan 8.290 nan 0.000 0.449 80 D N 3.893 124.265 120.400 -0.047 0.000 2.443 80 D HA 0.089 4.782 4.640 0.088 0.000 0.239 80 D C 0.834 177.125 176.300 -0.015 0.000 1.136 80 D CA 0.503 54.488 54.000 -0.026 0.000 0.879 80 D CB 1.069 41.864 40.800 -0.008 0.000 1.195 80 D HN 0.774 nan 8.370 nan 0.000 0.443 81 A N 2.278 125.082 122.820 -0.026 0.000 1.940 81 A HA -0.228 4.145 4.320 0.088 0.000 0.219 81 A C 2.123 179.713 177.584 0.010 0.000 1.176 81 A CA 2.262 54.285 52.037 -0.024 0.000 0.631 81 A CB -0.616 18.387 19.000 0.005 0.000 0.814 81 A HN 0.603 nan 8.150 nan 0.000 0.446 82 S N -1.181 114.538 115.700 0.031 0.000 2.399 82 S HA -0.250 4.273 4.470 0.088 0.000 0.231 82 S C 1.848 176.482 174.600 0.057 0.000 1.022 82 S CA 1.608 59.832 58.200 0.039 0.000 0.983 82 S CB -0.703 62.522 63.200 0.041 0.000 0.803 82 S HN 0.737 nan 8.310 nan 0.000 0.480 83 H N 1.696 120.745 119.070 -0.034 0.000 2.428 83 H HA 0.221 4.830 4.556 0.088 0.000 0.296 83 H C 2.312 177.618 175.328 -0.036 0.000 1.062 83 H CA 1.446 57.472 56.048 -0.036 0.000 1.350 83 H CB -0.084 29.654 29.762 -0.041 0.000 1.403 83 H HN 0.341 nan 8.280 nan 0.000 0.533 84 R N -0.714 119.771 120.500 -0.024 0.000 2.105 84 R HA -0.082 4.311 4.340 0.088 0.000 0.239 84 R C 2.488 178.797 176.300 0.015 0.000 1.135 84 R CA 1.044 57.132 56.100 -0.019 0.000 0.967 84 R CB -0.460 29.791 30.300 -0.082 0.000 0.861 84 R HN 0.420 nan 8.270 nan 0.000 0.442 85 G N 1.128 109.931 108.800 0.004 0.000 2.402 85 G HA2 -0.231 3.783 3.960 0.088 0.000 0.216 85 G HA3 -0.231 3.783 3.960 0.088 0.000 0.216 85 G C 1.428 176.311 174.900 -0.028 0.000 1.162 85 G CA 0.182 45.294 45.100 0.020 0.000 0.777 85 G HN 0.121 nan 8.290 nan 0.000 0.539 86 R N 0.279 120.712 120.500 -0.113 0.000 2.073 86 R HA 0.046 4.439 4.340 0.088 0.000 0.234 86 R C 2.654 178.834 176.300 -0.200 0.000 1.134 86 R CA 0.680 56.683 56.100 -0.163 0.000 0.952 86 R CB -1.157 28.982 30.300 -0.269 0.000 0.850 86 R HN 0.406 nan 8.270 nan 0.000 0.433 87 L N 0.513 121.537 121.223 -0.330 0.000 2.046 87 L HA -0.166 4.227 4.340 0.088 0.000 0.208 87 L C 2.536 179.362 176.870 -0.073 0.000 1.077 87 L CA 1.142 55.724 54.840 -0.431 0.000 0.747 87 L CB -0.543 40.933 42.059 -0.972 0.000 0.896 87 L HN 0.112 nan 8.230 nan 0.000 0.432 88 L N -0.388 120.916 121.223 0.135 0.000 2.083 88 L HA -0.204 4.189 4.340 0.088 0.000 0.209 88 L C 2.402 179.370 176.870 0.163 0.000 1.083 88 L CA 0.960 55.970 54.840 0.282 0.000 0.752 88 L CB -0.568 41.650 42.059 0.265 0.000 0.899 88 L HN 0.356 nan 8.230 nan 0.000 0.433 89 N N -0.050 118.699 118.700 0.081 0.000 2.188 89 N HA -0.189 4.604 4.740 0.088 0.000 0.184 89 N C 1.963 177.505 175.510 0.054 0.000 1.018 89 N CA 0.951 54.036 53.050 0.058 0.000 0.858 89 N CB -0.179 38.321 38.487 0.023 0.000 0.989 89 N HN 0.160 nan 8.380 nan 0.000 0.426 90 R N 1.331 121.851 120.500 0.032 0.000 2.075 90 R HA -0.008 4.385 4.340 0.088 0.000 0.232 90 R C 2.035 178.384 176.300 0.081 0.000 1.126 90 R CA 0.822 56.941 56.100 0.032 0.000 0.963 90 R CB -1.008 29.282 30.300 -0.016 0.000 0.858 90 R HN 0.186 nan 8.270 nan 0.000 0.435 91 L N 0.340 121.649 121.223 0.144 0.000 2.046 91 L HA 0.029 4.422 4.340 0.088 0.000 0.208 91 L C 2.097 179.035 176.870 0.114 0.000 1.077 91 L CA 2.253 57.195 54.840 0.169 0.000 0.747 91 L CB -1.065 41.152 42.059 0.263 0.000 0.896 91 L HN 0.261 nan 8.230 nan 0.000 0.432 92 A N -0.739 122.148 122.820 0.112 0.000 1.883 92 A HA -0.235 4.138 4.320 0.088 0.000 0.217 92 A C 2.020 179.650 177.584 0.077 0.000 1.186 92 A CA 1.937 54.030 52.037 0.093 0.000 0.624 92 A CB -0.912 18.144 19.000 0.094 0.000 0.822 92 A HN 0.537 nan 8.150 nan 0.000 0.444 93 D N 0.009 120.451 120.400 0.069 0.000 2.117 93 D HA -0.119 4.574 4.640 0.088 0.000 0.197 93 D C 1.938 178.278 176.300 0.068 0.000 0.987 93 D CA 1.077 55.113 54.000 0.061 0.000 0.829 93 D CB -0.339 40.491 40.800 0.049 0.000 0.961 93 D HN 0.467 nan 8.370 nan 0.000 0.460 94 L N 0.285 121.551 121.223 0.072 0.000 2.056 94 L HA -0.101 4.292 4.340 0.088 0.000 0.207 94 L C 2.510 179.442 176.870 0.103 0.000 1.078 94 L CA 0.632 55.517 54.840 0.076 0.000 0.749 94 L CB -0.242 41.854 42.059 0.061 0.000 0.901 94 L HN 0.010 nan 8.230 nan 0.000 0.433 95 I N -0.232 120.399 120.570 0.102 0.000 2.286 95 I HA -0.287 3.936 4.170 0.088 0.000 0.248 95 I C 2.592 178.774 176.117 0.110 0.000 1.115 95 I CA 1.281 62.654 61.300 0.122 0.000 1.392 95 I CB -0.153 37.905 38.000 0.096 0.000 1.065 95 I HN 0.334 nan 8.210 nan 0.000 0.418 96 E N 1.120 121.369 120.200 0.083 0.000 2.106 96 E HA -0.252 4.151 4.350 0.088 0.000 0.192 96 E C 2.380 179.037 176.600 0.095 0.000 0.984 96 E CA 0.781 57.221 56.400 0.067 0.000 0.806 96 E CB 0.010 29.742 29.700 0.054 0.000 0.750 96 E HN 0.260 nan 8.360 nan 0.000 0.458 97 R N 0.370 120.931 120.500 0.101 0.000 2.091 97 R HA -0.141 4.252 4.340 0.088 0.000 0.238 97 R C 0.345 176.730 176.300 0.141 0.000 1.136 97 R CA 1.857 58.020 56.100 0.106 0.000 0.959 97 R CB 0.008 30.362 30.300 0.090 0.000 0.856 97 R HN 0.132 nan 8.270 nan 0.000 0.437 98 D N -0.294 120.213 120.400 0.179 0.000 2.491 98 D HA 0.036 4.729 4.640 0.088 0.000 0.228 98 D C 1.006 177.463 176.300 0.261 0.000 1.183 98 D CA -0.044 54.105 54.000 0.248 0.000 0.827 98 D CB 0.240 41.254 40.800 0.357 0.000 0.989 98 D HN 0.227 nan 8.370 nan 0.000 0.494 99 R N 0.332 120.952 120.500 0.199 0.000 2.080 99 R HA -0.140 4.253 4.340 0.088 0.000 0.236 99 R C 1.455 177.920 176.300 0.275 0.000 1.137 99 R CA 1.650 57.840 56.100 0.150 0.000 0.943 99 R CB -0.067 30.259 30.300 0.042 0.000 0.846 99 R HN 0.011 nan 8.270 nan 0.000 0.431 100 T N 0.082 114.879 114.554 0.405 0.000 2.684 100 T HA -0.222 4.181 4.350 0.088 0.000 0.267 100 T C 1.409 176.336 174.700 0.377 0.000 1.036 100 T CA 1.690 64.076 62.100 0.476 0.000 1.148 100 T CB -0.563 68.516 68.868 0.352 0.000 0.863 100 T HN 0.413 nan 8.240 nan 0.000 0.436 101 Y N 1.687 122.094 120.300 0.179 0.000 2.145 101 Y HA -0.076 4.527 4.550 0.088 0.000 0.286 101 Y C 2.050 178.006 175.900 0.094 0.000 1.145 101 Y CA 1.104 59.262 58.100 0.096 0.000 1.148 101 Y CB -0.652 37.809 38.460 0.002 0.000 0.981 101 Y HN 0.111 nan 8.280 nan 0.000 0.507 102 L N -0.142 121.040 121.223 -0.067 0.000 2.083 102 L HA -0.216 4.177 4.340 0.088 0.000 0.209 102 L C 2.772 179.618 176.870 -0.041 0.000 1.083 102 L CA 1.229 55.987 54.840 -0.135 0.000 0.752 102 L CB -0.868 41.236 42.059 0.075 0.000 0.899 102 L HN 0.393 nan 8.230 nan 0.000 0.433 103 A N -0.340 122.544 122.820 0.107 0.000 1.933 103 A HA -0.139 4.234 4.320 0.088 0.000 0.218 103 A C 2.469 180.223 177.584 0.282 0.000 1.175 103 A CA 1.631 53.764 52.037 0.161 0.000 0.628 103 A CB -0.586 18.534 19.000 0.200 0.000 0.814 103 A HN 0.416 nan 8.150 nan 0.000 0.444 104 A N -0.616 122.422 122.820 0.363 0.000 1.897 104 A HA 0.068 4.441 4.320 0.088 0.000 0.215 104 A C 2.076 179.770 177.584 0.182 0.000 1.181 104 A CA 1.542 53.826 52.037 0.411 0.000 0.620 104 A CB -0.551 18.599 19.000 0.250 0.000 0.821 104 A HN 0.622 nan 8.150 nan 0.000 0.443 105 L N 0.065 121.234 121.223 -0.089 0.000 2.083 105 L HA -0.116 4.277 4.340 0.088 0.000 0.209 105 L C 2.177 179.012 176.870 -0.059 0.000 1.083 105 L CA 2.668 57.417 54.840 -0.153 0.000 0.752 105 L CB -0.699 41.113 42.059 -0.411 0.000 0.899 105 L HN 0.498 nan 8.230 nan 0.000 0.433 106 E N -0.912 119.261 120.200 -0.045 0.000 2.058 106 E HA -0.203 4.200 4.350 0.088 0.000 0.194 106 E C 2.046 178.613 176.600 -0.055 0.000 0.997 106 E CA 2.145 58.525 56.400 -0.035 0.000 0.801 106 E CB -0.411 29.276 29.700 -0.021 0.000 0.746 106 E HN 0.497 nan 8.360 nan 0.000 0.450 107 T N 0.707 115.227 114.554 -0.057 0.000 2.746 107 T HA -0.154 4.249 4.350 0.088 0.000 0.267 107 T C 1.727 176.310 174.700 -0.194 0.000 1.039 107 T CA 1.213 63.200 62.100 -0.189 0.000 1.142 107 T CB -0.370 68.276 68.868 -0.370 0.000 0.866 107 T HN 0.110 nan 8.240 nan 0.000 0.444 108 L N 1.161 122.358 121.223 -0.043 0.000 2.017 108 L HA -0.085 4.308 4.340 0.088 0.000 0.208 108 L C 2.060 178.920 176.870 -0.017 0.000 1.073 108 L CA 1.891 56.756 54.840 0.041 0.000 0.745 108 L CB -0.408 41.726 42.059 0.125 0.000 0.894 108 L HN 0.090 nan 8.230 nan 0.000 0.432 109 D N -1.701 118.682 120.400 -0.028 0.000 2.213 109 D HA -0.139 4.554 4.640 0.088 0.000 0.205 109 D C 1.919 178.189 176.300 -0.050 0.000 0.961 109 D CA 0.706 54.690 54.000 -0.027 0.000 0.853 109 D CB 0.017 40.813 40.800 -0.007 0.000 0.967 109 D HN 0.384 nan 8.370 nan 0.000 0.496 110 N N -0.634 118.022 118.700 -0.073 0.000 2.368 110 N HA -0.028 4.765 4.740 0.088 0.000 0.178 110 N C 1.372 176.796 175.510 -0.145 0.000 1.021 110 N CA 1.673 54.665 53.050 -0.097 0.000 0.875 110 N CB 0.713 39.141 38.487 -0.098 0.000 1.020 110 N HN 0.259 nan 8.380 nan 0.000 0.433 111 G N 1.337 110.038 108.800 -0.165 0.000 2.218 111 G HA2 -0.250 3.763 3.960 0.088 0.000 0.216 111 G HA3 -0.250 3.763 3.960 0.088 0.000 0.216 111 G C -0.060 174.721 174.900 -0.199 0.000 0.994 111 G CA 0.383 45.364 45.100 -0.199 0.000 0.637 111 G HN 0.689 nan 8.290 nan 0.000 0.505 112 K N 0.996 121.279 120.400 -0.195 0.000 2.319 112 K HA 0.482 4.855 4.320 0.088 0.000 0.265 112 K C -2.672 173.838 176.600 -0.150 0.000 1.000 112 K CA -1.303 54.874 56.287 -0.183 0.000 0.943 112 K CB 0.520 32.885 32.500 -0.225 0.000 0.950 112 K HN 0.059 nan 8.250 nan 0.000 0.485 113 P HA -0.120 nan 4.420 nan 0.000 0.262 113 P C -0.319 176.971 177.300 -0.017 0.000 1.182 113 P CA 0.024 63.102 63.100 -0.037 0.000 0.761 113 P CB 0.106 31.822 31.700 0.026 0.000 0.795 114 Y N 4.982 125.204 120.300 -0.130 0.000 2.151 114 Y HA -0.270 4.333 4.550 0.089 0.000 0.284 114 Y C 1.843 177.796 175.900 0.089 0.000 1.166 114 Y CA 1.790 59.868 58.100 -0.037 0.000 1.163 114 Y CB -0.886 37.596 38.460 0.036 0.000 0.974 114 Y HN 0.087 nan 8.280 nan 0.000 0.511 115 V N 0.527 120.415 119.914 -0.042 0.000 2.392 115 V HA -0.339 3.834 4.120 0.088 0.000 0.249 115 V C 2.347 178.425 176.094 -0.027 0.000 1.059 115 V CA 1.827 64.083 62.300 -0.073 0.000 1.051 115 V CB -0.655 31.211 31.823 0.071 0.000 0.658 115 V HN 0.463 nan 8.190 nan 0.000 0.455 116 I N -0.466 120.118 120.570 0.022 0.000 2.286 116 I HA -0.117 4.106 4.170 0.088 0.000 0.245 116 I C 2.586 178.733 176.117 0.051 0.000 1.104 116 I CA 1.327 62.683 61.300 0.094 0.000 1.397 116 I CB -1.412 36.675 38.000 0.144 0.000 1.072 116 I HN 0.257 nan 8.210 nan 0.000 0.417 117 S N 0.154 115.838 115.700 -0.028 0.000 2.370 117 S HA -0.240 4.283 4.470 0.088 0.000 0.226 117 S C 2.029 176.595 174.600 -0.056 0.000 1.033 117 S CA 1.531 59.709 58.200 -0.036 0.000 1.011 117 S CB -0.419 62.753 63.200 -0.046 0.000 0.852 117 S HN 0.473 nan 8.310 nan 0.000 0.457 118 Y N 1.331 121.470 120.300 -0.268 0.000 2.176 118 Y HA 0.115 4.719 4.550 0.090 0.000 0.291 118 Y C 1.895 177.738 175.900 -0.095 0.000 1.122 118 Y CA 1.246 59.205 58.100 -0.235 0.000 1.128 118 Y CB -0.168 38.011 38.460 -0.469 0.000 1.005 118 Y HN 0.107 nan 8.280 nan 0.000 0.509 119 L N -1.215 120.074 121.223 0.111 0.000 2.240 119 L HA -0.088 4.305 4.340 0.088 0.000 0.211 119 L C 1.615 178.511 176.870 0.043 0.000 1.106 119 L CA 0.435 55.331 54.840 0.093 0.000 0.793 119 L CB -0.156 41.989 42.059 0.144 0.000 0.927 119 L HN 0.184 nan 8.230 nan 0.000 0.446 120 V N -1.239 118.715 119.914 0.067 0.000 2.939 120 V HA -0.042 4.131 4.120 0.088 0.000 0.228 120 V C 1.638 177.779 176.094 0.078 0.000 1.162 120 V CA 0.776 63.139 62.300 0.106 0.000 1.222 120 V CB -0.166 31.793 31.823 0.227 0.000 1.053 120 V HN 0.162 nan 8.190 nan 0.000 0.504 121 D N 0.830 121.288 120.400 0.098 0.000 2.103 121 D HA -0.188 4.505 4.640 0.088 0.000 0.190 121 D C 2.106 178.404 176.300 -0.002 0.000 0.997 121 D CA 1.423 55.463 54.000 0.066 0.000 0.833 121 D CB -0.234 40.613 40.800 0.079 0.000 0.961 121 D HN 0.092 nan 8.370 nan 0.000 0.447 122 L N 0.572 121.764 121.223 -0.052 0.000 2.017 122 L HA -0.168 4.225 4.340 0.088 0.000 0.208 122 L C 2.068 178.892 176.870 -0.076 0.000 1.073 122 L CA 1.667 56.454 54.840 -0.089 0.000 0.745 122 L CB -1.113 40.828 42.059 -0.197 0.000 0.894 122 L HN 0.102 nan 8.230 nan 0.000 0.432 123 D N -0.399 119.945 120.400 -0.093 0.000 2.133 123 D HA -0.240 4.453 4.640 0.088 0.000 0.195 123 D C 2.322 178.627 176.300 0.008 0.000 0.997 123 D CA 1.456 55.427 54.000 -0.049 0.000 0.840 123 D CB 0.077 40.857 40.800 -0.033 0.000 0.947 123 D HN 0.205 nan 8.370 nan 0.000 0.452 124 M N -0.723 118.890 119.600 0.023 0.000 2.254 124 M HA -0.077 4.456 4.480 0.088 0.000 0.265 124 M C 2.134 178.486 176.300 0.086 0.000 1.066 124 M CA 0.440 55.776 55.300 0.060 0.000 1.123 124 M CB 0.164 32.792 32.600 0.048 0.000 1.388 124 M HN -0.011 nan 8.290 nan 0.000 0.425 125 V N 0.962 120.905 119.914 0.049 0.000 2.307 125 V HA -0.251 3.922 4.120 0.088 0.000 0.245 125 V C 2.295 178.446 176.094 0.096 0.000 1.045 125 V CA 1.601 63.942 62.300 0.069 0.000 1.024 125 V CB -0.564 31.279 31.823 0.033 0.000 0.651 125 V HN 0.443 nan 8.190 nan 0.000 0.449 126 L N -0.488 120.774 121.223 0.065 0.000 2.012 126 L HA -0.227 4.166 4.340 0.088 0.000 0.210 126 L C 2.601 179.529 176.870 0.096 0.000 1.073 126 L CA 1.862 56.744 54.840 0.070 0.000 0.748 126 L CB -0.661 41.419 42.059 0.036 0.000 0.891 126 L HN 0.278 nan 8.230 nan 0.000 0.431 127 K N -0.890 119.565 120.400 0.091 0.000 2.097 127 K HA -0.199 4.174 4.320 0.088 0.000 0.206 127 K C 2.286 178.979 176.600 0.156 0.000 1.049 127 K CA 1.506 57.855 56.287 0.103 0.000 0.933 127 K CB -0.438 32.106 32.500 0.073 0.000 0.717 127 K HN 0.406 nan 8.250 nan 0.000 0.442 128 C N 1.244 120.664 119.300 0.200 0.000 2.462 128 C HA -0.061 4.452 4.460 0.088 0.000 0.278 128 C C 2.439 177.654 174.990 0.374 0.000 1.253 128 C CA 0.598 59.799 59.018 0.305 0.000 1.713 128 C CB -0.927 27.056 27.740 0.405 0.000 2.049 128 C HN 0.402 nan 8.230 nan 0.000 0.477 129 L N 0.322 121.718 121.223 0.289 0.000 2.042 129 L HA -0.142 4.251 4.340 0.088 0.000 0.210 129 L C 3.002 180.008 176.870 0.228 0.000 1.076 129 L CA 1.804 56.803 54.840 0.265 0.000 0.749 129 L CB -0.733 41.436 42.059 0.184 0.000 0.893 129 L HN 0.380 nan 8.230 nan 0.000 0.432 130 R N -1.419 119.185 120.500 0.174 0.000 2.115 130 R HA -0.178 4.215 4.340 0.088 0.000 0.226 130 R C 2.239 178.598 176.300 0.099 0.000 1.100 130 R CA 1.214 57.385 56.100 0.119 0.000 0.980 130 R CB -0.334 30.020 30.300 0.090 0.000 0.875 130 R HN 0.288 nan 8.270 nan 0.000 0.445 131 Y N 0.117 120.414 120.300 -0.005 0.000 2.133 131 Y HA -0.236 4.364 4.550 0.083 0.000 0.287 131 Y C 1.643 177.466 175.900 -0.129 0.000 1.134 131 Y CA 1.382 59.408 58.100 -0.123 0.000 1.133 131 Y CB -0.453 37.891 38.460 -0.193 0.000 0.987 131 Y HN -0.025 nan 8.280 nan 0.000 0.502 132 Y N -0.181 120.201 120.300 0.137 0.000 2.274 132 Y HA -0.175 4.427 4.550 0.086 0.000 0.290 132 Y C 2.626 178.557 175.900 0.051 0.000 1.145 132 Y CA 0.961 59.124 58.100 0.104 0.000 1.203 132 Y CB -0.545 38.016 38.460 0.168 0.000 0.984 132 Y HN 0.280 nan 8.280 nan 0.000 0.533 133 A N 0.001 122.915 122.820 0.157 0.000 1.933 133 A HA -0.155 4.218 4.320 0.088 0.000 0.218 133 A C 2.491 180.079 177.584 0.008 0.000 1.175 133 A CA 1.747 53.844 52.037 0.100 0.000 0.628 133 A CB -1.377 17.670 19.000 0.079 0.000 0.814 133 A HN 0.472 nan 8.150 nan 0.000 0.444 134 G N -2.358 106.369 108.800 -0.121 0.000 2.448 134 G HA2 -0.181 3.832 3.960 0.088 0.000 0.218 134 G HA3 -0.181 3.832 3.960 0.088 0.000 0.218 134 G C 1.318 176.057 174.900 -0.268 0.000 1.135 134 G CA 0.617 45.571 45.100 -0.242 0.000 0.784 134 G HN 0.684 nan 8.290 nan 0.000 0.543 135 W N 0.650 121.817 121.300 -0.221 0.000 2.584 135 W HA 0.284 4.972 4.660 0.047 0.000 0.264 135 W C 2.745 179.228 176.519 -0.061 0.000 1.264 135 W CA 0.177 57.420 57.345 -0.169 0.000 1.306 135 W CB 0.287 29.636 29.460 -0.185 0.000 1.110 135 W HN 0.248 nan 8.180 nan 0.000 0.606 136 A N 1.336 124.277 122.820 0.202 0.000 1.954 136 A HA -0.314 4.059 4.320 0.088 0.000 0.222 136 A C 1.253 178.904 177.584 0.112 0.000 1.199 136 A CA 2.565 54.685 52.037 0.137 0.000 0.657 136 A CB -0.874 18.177 19.000 0.086 0.000 0.823 136 A HN 0.383 nan 8.150 nan 0.000 0.463 137 D N -2.753 117.699 120.400 0.087 0.000 2.696 137 D HA 0.255 4.948 4.640 0.088 0.000 0.269 137 D C 0.429 176.754 176.300 0.041 0.000 1.319 137 D CA -0.093 53.944 54.000 0.063 0.000 0.826 137 D CB 0.020 40.846 40.800 0.042 0.000 1.086 137 D HN 0.467 nan 8.370 nan 0.000 0.481 138 K N -0.621 119.823 120.400 0.073 0.000 2.477 138 K HA 0.069 4.442 4.320 0.088 0.000 0.208 138 K C -0.497 176.036 176.600 -0.111 0.000 1.117 138 K CA -0.492 55.756 56.287 -0.064 0.000 1.039 138 K CB 0.836 33.341 32.500 0.008 0.000 0.937 138 K HN -0.021 nan 8.250 nan 0.000 0.570 139 Y N 2.893 123.144 120.300 -0.082 0.000 2.714 139 Y HA 0.152 4.746 4.550 0.073 0.000 0.333 139 Y C -0.439 175.412 175.900 -0.082 0.000 1.220 139 Y CA -1.326 56.742 58.100 -0.054 0.000 1.513 139 Y CB -0.913 37.556 38.460 0.015 0.000 1.435 139 Y HN 0.079 nan 8.280 nan 0.000 0.489 140 H N 1.366 120.432 119.070 -0.008 0.000 2.690 140 H HA 0.409 4.998 4.556 0.054 0.000 0.365 140 H C 0.896 175.915 175.328 -0.514 0.000 1.142 140 H CA 0.292 56.237 56.048 -0.172 0.000 1.417 140 H CB 0.873 30.595 29.762 -0.068 0.000 1.446 140 H HN 0.746 nan 8.280 nan 0.000 0.599 141 G N 0.860 109.437 108.800 -0.373 0.000 2.531 141 G HA2 0.458 4.471 3.960 0.088 0.000 0.281 141 G HA3 0.458 4.471 3.960 0.088 0.000 0.281 141 G C -0.756 174.018 174.900 -0.210 0.000 1.382 141 G CA -0.827 43.925 45.100 -0.580 0.000 1.045 141 G HN 0.537 nan 8.290 nan 0.000 0.533 142 K N -0.897 119.433 120.400 -0.116 0.000 2.395 142 K HA 0.559 4.932 4.320 0.088 0.000 0.247 142 K C -0.899 175.730 176.600 0.049 0.000 0.973 142 K CA -0.697 55.577 56.287 -0.022 0.000 0.828 142 K CB 2.159 34.654 32.500 -0.009 0.000 1.272 142 K HN 0.596 nan 8.250 nan 0.000 0.439 143 T N -0.931 113.673 114.554 0.082 0.000 2.770 143 T HA 0.563 4.966 4.350 0.088 0.000 0.283 143 T C -0.040 174.738 174.700 0.129 0.000 0.988 143 T CA -0.733 61.471 62.100 0.174 0.000 0.957 143 T CB 0.020 69.048 68.868 0.267 0.000 0.930 143 T HN 0.366 nan 8.240 nan 0.000 0.443 144 I N 5.396 126.032 120.570 0.111 0.000 2.354 144 I HA 0.335 4.558 4.170 0.088 0.000 0.292 144 I C -1.778 174.402 176.117 0.104 0.000 0.989 144 I CA -2.778 58.568 61.300 0.077 0.000 1.188 144 I CB 2.265 40.281 38.000 0.026 0.000 1.342 144 I HN 0.493 nan 8.210 nan 0.000 0.457 145 P HA 0.179 nan 4.420 nan 0.000 0.226 145 P C -0.002 177.347 177.300 0.081 0.000 1.783 145 P CA 0.079 63.234 63.100 0.092 0.000 0.980 145 P CB 0.161 31.902 31.700 0.067 0.000 1.967 146 I N 1.169 121.795 120.570 0.092 0.000 2.836 146 I HA 0.039 4.262 4.170 0.088 0.000 0.285 146 I C 0.379 176.568 176.117 0.120 0.000 1.174 146 I CA -0.118 61.229 61.300 0.078 0.000 1.405 146 I CB 0.670 38.700 38.000 0.050 0.000 1.385 146 I HN 0.044 nan 8.210 nan 0.000 0.594 147 D N 4.631 125.092 120.400 0.102 0.000 2.400 147 D HA 0.410 5.103 4.640 0.088 0.000 0.238 147 D C 0.357 176.808 176.300 0.250 0.000 1.157 147 D CA 1.080 55.156 54.000 0.126 0.000 0.889 147 D CB 0.784 41.637 40.800 0.087 0.000 1.199 147 D HN 0.919 nan 8.370 nan 0.000 0.436 148 G N 1.448 110.376 108.800 0.213 0.000 2.757 148 G HA2 -0.182 3.831 3.960 0.088 0.000 0.638 148 G HA3 -0.182 3.831 3.960 0.088 0.000 0.638 148 G C -0.852 174.068 174.900 0.034 0.000 1.344 148 G CA -0.770 44.465 45.100 0.224 0.000 0.855 148 G HN 0.504 nan 8.290 nan 0.000 0.537 149 D N 0.945 121.115 120.400 -0.383 0.000 2.551 149 D HA 0.495 5.188 4.640 0.088 0.000 0.223 149 D C -0.096 175.717 176.300 -0.811 0.000 1.144 149 D CA 0.967 54.692 54.000 -0.459 0.000 1.025 149 D CB -0.407 40.163 40.800 -0.383 0.000 1.085 149 D HN 0.277 nan 8.370 nan 0.000 0.506 150 F N 0.497 120.491 119.950 0.074 0.000 2.626 150 F HA 0.416 4.995 4.527 0.087 0.000 0.311 150 F C -0.505 175.410 175.800 0.192 0.000 1.088 150 F CA -1.440 56.620 58.000 0.100 0.000 0.949 150 F CB 1.808 40.839 39.000 0.052 0.000 1.322 150 F HN -0.120 nan 8.300 nan 0.000 0.461 151 F N 2.019 122.108 119.950 0.231 0.000 2.460 151 F HA 0.687 5.264 4.527 0.083 0.000 0.341 151 F C -0.751 175.164 175.800 0.193 0.000 1.130 151 F CA -1.137 56.971 58.000 0.181 0.000 0.962 151 F CB 1.313 40.408 39.000 0.158 0.000 1.171 151 F HN 0.272 nan 8.300 nan 0.000 0.436 152 S N 6.608 122.263 115.700 -0.075 0.000 2.500 152 S HA 0.839 5.362 4.470 0.088 0.000 0.301 152 S C -1.505 172.934 174.600 -0.268 0.000 1.092 152 S CA -0.271 57.768 58.200 -0.269 0.000 1.030 152 S CB 0.834 63.967 63.200 -0.112 0.000 1.031 152 S HN 0.718 nan 8.310 nan 0.000 0.483 153 Y N -0.067 119.990 120.300 -0.405 0.000 2.670 153 Y HA 0.788 5.387 4.550 0.083 0.000 0.334 153 Y C -0.525 175.262 175.900 -0.189 0.000 1.185 153 Y CA -1.003 56.926 58.100 -0.285 0.000 1.053 153 Y CB 0.833 39.075 38.460 -0.363 0.000 1.298 153 Y HN 0.589 nan 8.280 nan 0.000 0.459 154 T N -0.445 114.131 114.554 0.036 0.000 2.924 154 T HA 0.798 5.201 4.350 0.088 0.000 0.291 154 T C -1.006 173.707 174.700 0.021 0.000 1.045 154 T CA -1.042 61.041 62.100 -0.028 0.000 1.015 154 T CB 2.249 71.096 68.868 -0.035 0.000 1.103 154 T HN 0.850 nan 8.240 nan 0.000 0.496 155 R N 0.253 120.763 120.500 0.016 0.000 2.575 155 R HA 0.369 4.762 4.340 0.088 0.000 0.293 155 R C -0.919 175.439 176.300 0.097 0.000 0.983 155 R CA -0.674 55.438 56.100 0.021 0.000 0.887 155 R CB 1.493 31.843 30.300 0.084 0.000 1.184 155 R HN 0.776 nan 8.270 nan 0.000 0.445 156 H N 2.102 121.168 119.070 -0.006 0.000 2.761 156 H HA 0.163 4.762 4.556 0.071 0.000 0.284 156 H C -0.385 174.986 175.328 0.072 0.000 1.105 156 H CA -0.437 55.616 56.048 0.008 0.000 1.352 156 H CB 1.108 30.827 29.762 -0.073 0.000 1.423 156 H HN 0.354 nan 8.280 nan 0.000 0.464 157 E N 4.575 124.893 120.200 0.196 0.000 2.227 157 E HA 0.260 4.663 4.350 0.088 0.000 0.268 157 E C -2.510 174.206 176.600 0.193 0.000 0.990 157 E CA -2.394 54.108 56.400 0.170 0.000 0.856 157 E CB 1.235 31.020 29.700 0.142 0.000 1.159 157 E HN 0.381 nan 8.360 nan 0.000 0.401 158 P HA -0.032 nan 4.420 nan 0.000 0.272 158 P C 0.490 177.916 177.300 0.211 0.000 1.223 158 P CA -0.093 63.163 63.100 0.261 0.000 0.784 158 P CB 0.707 32.659 31.700 0.420 0.000 0.923 159 V N 0.918 120.893 119.914 0.101 0.000 2.453 159 V HA 0.091 4.264 4.120 0.088 0.000 0.247 159 V C 1.414 177.419 176.094 -0.149 0.000 1.048 159 V CA 2.519 64.825 62.300 0.009 0.000 1.049 159 V CB -1.240 30.573 31.823 -0.016 0.000 0.672 159 V HN 1.027 nan 8.190 nan 0.000 0.457 160 G N -0.834 107.722 108.800 -0.407 0.000 2.178 160 G HA2 -0.120 3.893 3.960 0.088 0.000 0.147 160 G HA3 -0.120 3.893 3.960 0.088 0.000 0.147 160 G C -0.574 173.935 174.900 -0.652 0.000 1.245 160 G CA -0.221 44.241 45.100 -1.063 0.000 1.275 160 G HN 0.185 nan 8.290 nan 0.000 0.491 161 V N 1.343 121.010 119.914 -0.411 0.000 2.405 161 V HA 0.418 4.591 4.120 0.088 0.000 0.264 161 V C 0.347 176.372 176.094 -0.115 0.000 1.048 161 V CA -0.242 61.931 62.300 -0.212 0.000 0.966 161 V CB 0.273 32.000 31.823 -0.160 0.000 1.015 161 V HN 0.801 nan 8.190 nan 0.000 0.477 162 C N 4.732 124.001 119.300 -0.051 0.000 2.281 162 C HA 0.689 5.202 4.460 0.088 0.000 0.325 162 C C 1.076 176.080 174.990 0.023 0.000 1.282 162 C CA -0.947 58.085 59.018 0.024 0.000 1.640 162 C CB 0.304 28.143 27.740 0.165 0.000 2.288 162 C HN 0.991 nan 8.230 nan 0.000 0.507 163 G N 3.107 111.920 108.800 0.021 0.000 2.339 163 G HA2 0.517 4.530 3.960 0.088 0.000 0.287 163 G HA3 0.517 4.530 3.960 0.088 0.000 0.287 163 G C -0.747 174.190 174.900 0.061 0.000 1.163 163 G CA -0.152 44.965 45.100 0.028 0.000 0.872 163 G HN 0.821 nan 8.290 nan 0.000 0.464 164 Q N 1.718 121.554 119.800 0.059 0.000 2.310 164 Q HA 0.452 4.845 4.340 0.088 0.000 0.270 164 Q C -0.897 175.142 176.000 0.066 0.000 1.025 164 Q CA -0.488 55.358 55.803 0.071 0.000 0.772 164 Q CB 2.769 31.543 28.738 0.061 0.000 1.253 164 Q HN 0.517 nan 8.270 nan 0.000 0.450 165 I N 4.575 125.194 120.570 0.082 0.000 2.355 165 I HA 0.408 4.631 4.170 0.088 0.000 0.288 165 I C -0.177 175.921 176.117 -0.033 0.000 0.999 165 I CA -0.698 60.652 61.300 0.084 0.000 1.163 165 I CB 0.960 39.106 38.000 0.242 0.000 1.316 165 I HN 0.519 nan 8.210 nan 0.000 0.454 166 I N 5.640 126.185 120.570 -0.041 0.000 2.562 166 I HA 0.711 4.934 4.170 0.088 0.000 0.301 166 I C -2.521 173.511 176.117 -0.142 0.000 1.003 166 I CA -2.199 59.035 61.300 -0.111 0.000 1.127 166 I CB 1.797 39.758 38.000 -0.066 0.000 1.304 166 I HN 0.244 nan 8.210 nan 0.000 0.446 167 P HA 0.087 nan 4.420 nan 0.000 0.289 167 P C -0.011 177.137 177.300 -0.254 0.000 1.299 167 P CA -0.142 62.726 63.100 -0.386 0.000 0.766 167 P CB 0.542 31.872 31.700 -0.618 0.000 1.226 168 W N 0.303 121.517 121.300 -0.143 0.000 3.211 168 W HA 0.028 4.742 4.660 0.090 0.000 0.292 168 W C 1.002 177.393 176.519 -0.213 0.000 1.268 168 W CA 0.211 57.470 57.345 -0.144 0.000 1.702 168 W CB -1.610 27.774 29.460 -0.126 0.000 1.092 168 W HN 0.219 nan 8.180 nan 0.000 0.643 169 N N 2.406 120.884 118.700 -0.369 0.000 2.120 169 N HA -0.200 4.593 4.740 0.088 0.000 0.188 169 N C -0.101 175.038 175.510 -0.618 0.000 1.024 169 N CA 1.092 53.889 53.050 -0.421 0.000 0.852 169 N CB -1.208 36.918 38.487 -0.603 0.000 1.003 169 N HN 0.092 nan 8.380 nan 0.000 0.424 170 F N -0.477 119.329 119.950 -0.240 0.000 2.769 170 F HA 0.436 5.017 4.527 0.091 0.000 0.358 170 F C -1.841 173.827 175.800 -0.220 0.000 1.285 170 F CA -2.133 55.723 58.000 -0.240 0.000 1.199 170 F CB 2.210 40.997 39.000 -0.356 0.000 1.558 170 F HN -0.160 nan 8.300 nan 0.000 0.583 171 P HA -0.202 nan 4.420 nan 0.000 0.213 171 P C 1.895 179.180 177.300 -0.025 0.000 1.170 171 P CA 1.665 64.756 63.100 -0.014 0.000 0.902 171 P CB 0.435 32.141 31.700 0.010 0.000 0.789 172 L N -1.948 119.265 121.223 -0.017 0.000 2.027 172 L HA -0.140 4.253 4.340 0.088 0.000 0.206 172 L C 2.436 179.263 176.870 -0.071 0.000 1.074 172 L CA 0.927 55.755 54.840 -0.020 0.000 0.745 172 L CB -0.972 41.089 42.059 0.002 0.000 0.898 172 L HN -0.024 nan 8.230 nan 0.000 0.433 173 L N -0.754 120.389 121.223 -0.135 0.000 2.046 173 L HA -0.209 4.184 4.340 0.088 0.000 0.208 173 L C 2.484 179.049 176.870 -0.508 0.000 1.077 173 L CA 1.765 56.402 54.840 -0.339 0.000 0.747 173 L CB -0.395 41.361 42.059 -0.505 0.000 0.896 173 L HN 0.174 nan 8.230 nan 0.000 0.432 174 M N -0.940 118.423 119.600 -0.395 0.000 2.159 174 M HA -0.233 4.300 4.480 0.088 0.000 0.263 174 M C 2.267 178.517 176.300 -0.083 0.000 1.063 174 M CA 1.663 56.793 55.300 -0.283 0.000 1.110 174 M CB -1.193 31.290 32.600 -0.194 0.000 1.374 174 M HN 0.515 nan 8.290 nan 0.000 0.411 175 Q N -0.174 119.585 119.800 -0.068 0.000 2.084 175 Q HA -0.126 4.267 4.340 0.088 0.000 0.202 175 Q C 1.990 177.993 176.000 0.005 0.000 0.978 175 Q CA 1.922 57.709 55.803 -0.026 0.000 0.844 175 Q CB -0.009 28.712 28.738 -0.028 0.000 0.898 175 Q HN 0.470 nan 8.270 nan 0.000 0.426 176 A N -0.016 122.820 122.820 0.025 0.000 1.898 176 A HA -0.172 4.201 4.320 0.088 0.000 0.216 176 A C 1.544 179.266 177.584 0.230 0.000 1.181 176 A CA 1.153 53.254 52.037 0.107 0.000 0.620 176 A CB -1.087 17.993 19.000 0.132 0.000 0.819 176 A HN 0.628 nan 8.150 nan 0.000 0.442 177 W N 0.506 121.796 121.300 -0.017 0.000 2.364 177 W HA -0.057 4.661 4.660 0.097 0.000 0.281 177 W C 2.091 178.561 176.519 -0.082 0.000 1.219 177 W CA 1.315 58.653 57.345 -0.010 0.000 1.220 177 W CB -0.177 29.272 29.460 -0.018 0.000 1.127 177 W HN 0.248 nan 8.180 nan 0.000 0.556 178 K N -0.443 120.038 120.400 0.134 0.000 2.099 178 K HA 0.083 4.456 4.320 0.088 0.000 0.203 178 K C 2.070 178.573 176.600 -0.162 0.000 1.047 178 K CA 0.680 56.972 56.287 0.007 0.000 0.963 178 K CB -0.920 31.605 32.500 0.042 0.000 0.759 178 K HN 0.203 nan 8.250 nan 0.000 0.451 179 L N 0.457 121.607 121.223 -0.121 0.000 2.093 179 L HA -0.073 4.320 4.340 0.088 0.000 0.208 179 L C 2.454 179.201 176.870 -0.206 0.000 1.085 179 L CA 1.186 55.922 54.840 -0.172 0.000 0.755 179 L CB -1.004 40.969 42.059 -0.144 0.000 0.904 179 L HN 0.264 nan 8.230 nan 0.000 0.435 180 G N 1.506 110.199 108.800 -0.178 0.000 2.628 180 G HA2 -0.252 3.762 3.960 0.088 0.000 0.217 180 G HA3 -0.252 3.762 3.960 0.088 0.000 0.217 180 G C -0.506 174.036 174.900 -0.597 0.000 1.240 180 G CA 1.171 46.142 45.100 -0.215 0.000 0.792 180 G HN 0.304 nan 8.290 nan 0.000 0.593 181 P HA -0.007 nan 4.420 nan 0.000 0.218 181 P C 1.957 178.824 177.300 -0.722 0.000 1.149 181 P CA 2.010 64.504 63.100 -1.010 0.000 0.817 181 P CB -0.128 31.007 31.700 -0.941 0.000 0.785 182 A N 0.411 122.681 122.820 -0.916 0.000 1.873 182 A HA -0.094 4.279 4.320 0.088 0.000 0.215 182 A C 2.441 179.917 177.584 -0.181 0.000 1.186 182 A CA 1.308 52.877 52.037 -0.780 0.000 0.616 182 A CB -1.518 17.070 19.000 -0.687 0.000 0.823 182 A HN 0.124 nan 8.150 nan 0.000 0.442 183 L N -0.922 120.265 121.223 -0.059 0.000 2.156 183 L HA -0.084 4.309 4.340 0.088 0.000 0.208 183 L C 3.029 180.066 176.870 0.278 0.000 1.095 183 L CA 0.776 55.781 54.840 0.275 0.000 0.770 183 L CB -0.565 41.658 42.059 0.274 0.000 0.914 183 L HN 0.426 nan 8.230 nan 0.000 0.439 184 A N 0.440 123.331 122.820 0.119 0.000 1.940 184 A HA -0.202 4.171 4.320 0.088 0.000 0.219 184 A C 2.279 179.916 177.584 0.089 0.000 1.176 184 A CA 2.249 54.367 52.037 0.135 0.000 0.631 184 A CB -0.842 18.261 19.000 0.170 0.000 0.814 184 A HN 0.506 nan 8.150 nan 0.000 0.446 185 T N -4.488 110.099 114.554 0.055 0.000 3.107 185 T HA 0.416 4.819 4.350 0.088 0.000 0.249 185 T C 1.255 176.013 174.700 0.096 0.000 1.096 185 T CA 0.998 63.146 62.100 0.080 0.000 1.012 185 T CB 0.108 69.026 68.868 0.083 0.000 0.977 185 T HN 1.711 nan 8.240 nan 0.000 0.527 186 G N 1.504 110.362 108.800 0.096 0.000 2.132 186 G HA2 -0.229 3.784 3.960 0.088 0.000 0.234 186 G HA3 -0.229 3.784 3.960 0.088 0.000 0.234 186 G C -0.059 175.106 174.900 0.442 0.000 0.989 186 G CA -0.288 44.836 45.100 0.040 0.000 0.676 186 G HN 0.582 nan 8.290 nan 0.000 0.522 187 N N -0.421 118.537 118.700 0.430 0.000 2.408 187 N HA 0.560 5.353 4.740 0.088 0.000 0.260 187 N C 0.603 176.375 175.510 0.436 0.000 1.242 187 N CA 0.517 53.774 53.050 0.346 0.000 0.959 187 N CB 1.756 40.344 38.487 0.169 0.000 1.201 187 N HN 0.653 nan 8.380 nan 0.000 0.511 188 V N -1.860 118.156 119.914 0.170 0.000 2.769 188 V HA 0.699 4.872 4.120 0.088 0.000 0.312 188 V C 0.037 176.111 176.094 -0.033 0.000 1.058 188 V CA -0.764 61.565 62.300 0.047 0.000 0.952 188 V CB 1.669 33.521 31.823 0.049 0.000 1.019 188 V HN 0.239 nan 8.190 nan 0.000 0.445 189 V N 2.571 122.440 119.914 -0.076 0.000 2.735 189 V HA 0.593 4.766 4.120 0.088 0.000 0.310 189 V C -0.538 175.518 176.094 -0.062 0.000 1.061 189 V CA -0.513 61.749 62.300 -0.064 0.000 0.913 189 V CB 2.212 33.985 31.823 -0.083 0.000 1.005 189 V HN 0.780 nan 8.190 nan 0.000 0.428 190 V N 5.415 125.303 119.914 -0.042 0.000 2.357 190 V HA 0.454 4.627 4.120 0.088 0.000 0.281 190 V C -0.223 175.867 176.094 -0.007 0.000 1.015 190 V CA -0.224 62.055 62.300 -0.035 0.000 0.827 190 V CB 1.353 33.144 31.823 -0.053 0.000 1.018 190 V HN 0.885 nan 8.190 nan 0.000 0.432 191 M N 5.019 124.619 119.600 0.001 0.000 2.336 191 M HA 0.590 5.123 4.480 0.088 0.000 0.342 191 M C -0.649 175.674 176.300 0.040 0.000 1.128 191 M CA -0.517 54.793 55.300 0.017 0.000 1.016 191 M CB 1.443 34.041 32.600 -0.002 0.000 1.665 191 M HN 0.422 nan 8.290 nan 0.000 0.445 192 K N 5.258 125.690 120.400 0.053 0.000 2.339 192 K HA 0.456 4.829 4.320 0.088 0.000 0.264 192 K C -1.465 175.178 176.600 0.071 0.000 0.986 192 K CA -0.436 55.893 56.287 0.071 0.000 0.866 192 K CB 1.008 33.558 32.500 0.083 0.000 1.103 192 K HN 0.665 nan 8.250 nan 0.000 0.441 193 V N 0.906 120.871 119.914 0.085 0.000 2.837 193 V HA 0.711 4.884 4.120 0.088 0.000 0.310 193 V C 0.388 176.550 176.094 0.112 0.000 1.059 193 V CA -1.158 61.195 62.300 0.088 0.000 1.004 193 V CB 1.135 33.018 31.823 0.099 0.000 1.045 193 V HN 0.750 nan 8.190 nan 0.000 0.465 194 A N 2.305 125.197 122.820 0.121 0.000 2.477 194 A HA 0.277 4.650 4.320 0.088 0.000 0.246 194 A C 1.260 178.944 177.584 0.166 0.000 1.078 194 A CA 0.349 52.487 52.037 0.168 0.000 0.770 194 A CB -0.201 18.954 19.000 0.259 0.000 1.011 194 A HN 1.162 nan 8.150 nan 0.000 0.494 195 E N 1.920 122.183 120.200 0.105 0.000 2.160 195 E HA -0.315 4.088 4.350 0.088 0.000 0.195 195 E C 1.123 177.824 176.600 0.168 0.000 0.991 195 E CA 1.777 58.181 56.400 0.007 0.000 0.810 195 E CB -0.250 29.359 29.700 -0.151 0.000 0.742 195 E HN 0.823 nan 8.360 nan 0.000 0.466 196 Q N 0.630 120.489 119.800 0.097 0.000 2.230 196 Q HA -0.009 4.384 4.340 0.088 0.000 0.202 196 Q C 0.625 176.666 176.000 0.069 0.000 0.963 196 Q CA 1.663 57.477 55.803 0.017 0.000 0.866 196 Q CB 0.531 29.139 28.738 -0.215 0.000 0.931 196 Q HN 0.468 nan 8.270 nan 0.000 0.452 197 T N -3.655 110.979 114.554 0.132 0.000 3.734 197 T HA 0.280 4.683 4.350 0.088 0.000 0.238 197 T C -2.491 172.282 174.700 0.123 0.000 1.205 197 T CA -1.227 60.938 62.100 0.109 0.000 1.606 197 T CB 1.109 70.041 68.868 0.106 0.000 0.832 197 T HN -0.043 nan 8.240 nan 0.000 0.655 198 P HA 0.234 nan 4.420 nan 0.000 0.245 198 P C 1.629 178.996 177.300 0.111 0.000 1.199 198 P CA -0.176 63.015 63.100 0.152 0.000 0.807 198 P CB 0.411 32.249 31.700 0.231 0.000 1.002 199 L N 0.682 121.953 121.223 0.081 0.000 1.956 199 L HA -0.179 4.214 4.340 0.088 0.000 0.216 199 L C 2.812 179.747 176.870 0.109 0.000 1.073 199 L CA 2.934 57.816 54.840 0.070 0.000 0.762 199 L CB -2.170 39.907 42.059 0.030 0.000 0.889 199 L HN 0.099 nan 8.230 nan 0.000 0.433 200 T N -1.993 112.610 114.554 0.082 0.000 2.759 200 T HA -0.192 4.211 4.350 0.088 0.000 0.269 200 T C 1.895 176.682 174.700 0.145 0.000 1.042 200 T CA 1.127 63.292 62.100 0.109 0.000 1.140 200 T CB -0.525 68.373 68.868 0.050 0.000 0.864 200 T HN 0.366 nan 8.240 nan 0.000 0.455 201 A N 1.374 124.255 122.820 0.101 0.000 1.969 201 A HA 0.227 4.600 4.320 0.088 0.000 0.218 201 A C 2.429 180.061 177.584 0.080 0.000 1.169 201 A CA 1.066 53.145 52.037 0.069 0.000 0.635 201 A CB -0.788 18.243 19.000 0.052 0.000 0.810 201 A HN 0.547 nan 8.150 nan 0.000 0.445 202 L N -2.342 118.973 121.223 0.155 0.000 2.109 202 L HA -0.135 4.258 4.340 0.088 0.000 0.207 202 L C 2.534 179.575 176.870 0.285 0.000 1.086 202 L CA 1.357 56.351 54.840 0.256 0.000 0.760 202 L CB -0.500 41.703 42.059 0.239 0.000 0.910 202 L HN 0.572 nan 8.230 nan 0.000 0.437 203 Y N 0.137 120.523 120.300 0.144 0.000 2.242 203 Y HA -0.180 4.423 4.550 0.088 0.000 0.291 203 Y C 2.354 178.321 175.900 0.111 0.000 1.137 203 Y CA 1.237 59.441 58.100 0.172 0.000 1.181 203 Y CB -0.181 38.425 38.460 0.242 0.000 0.989 203 Y HN -0.171 nan 8.280 nan 0.000 0.527 204 V N 0.421 120.360 119.914 0.042 0.000 2.490 204 V HA -0.340 3.833 4.120 0.088 0.000 0.250 204 V C 2.644 178.590 176.094 -0.247 0.000 1.061 204 V CA 1.651 63.903 62.300 -0.080 0.000 1.064 204 V CB -1.543 30.269 31.823 -0.019 0.000 0.670 204 V HN 0.563 nan 8.190 nan 0.000 0.461 205 A N 0.218 122.837 122.820 -0.335 0.000 1.940 205 A HA -0.283 4.090 4.320 0.088 0.000 0.219 205 A C 2.079 179.202 177.584 -0.768 0.000 1.176 205 A CA 2.288 53.815 52.037 -0.849 0.000 0.631 205 A CB -0.735 17.497 19.000 -1.280 0.000 0.814 205 A HN 0.567 nan 8.150 nan 0.000 0.446 206 N N -0.068 118.456 118.700 -0.293 0.000 2.166 206 N HA -0.049 4.744 4.740 0.088 0.000 0.186 206 N C 1.530 176.947 175.510 -0.156 0.000 1.019 206 N CA 1.236 54.246 53.050 -0.067 0.000 0.856 206 N CB -0.358 38.081 38.487 -0.079 0.000 0.993 206 N HN 0.517 nan 8.380 nan 0.000 0.426 207 L N -0.139 120.929 121.223 -0.258 0.000 2.217 207 L HA -0.009 4.384 4.340 0.088 0.000 0.211 207 L C 1.954 178.804 176.870 -0.034 0.000 1.107 207 L CA 0.523 55.279 54.840 -0.140 0.000 0.783 207 L CB -0.254 41.729 42.059 -0.125 0.000 0.919 207 L HN 0.173 nan 8.230 nan 0.000 0.442 208 I N 0.158 120.670 120.570 -0.097 0.000 2.252 208 I HA -0.301 3.922 4.170 0.088 0.000 0.245 208 I C 2.736 178.946 176.117 0.155 0.000 1.102 208 I CA 1.348 62.630 61.300 -0.030 0.000 1.385 208 I CB -0.230 37.595 38.000 -0.291 0.000 1.064 208 I HN 0.263 nan 8.210 nan 0.000 0.414 209 K N 1.161 121.630 120.400 0.115 0.000 2.057 209 K HA -0.239 4.134 4.320 0.088 0.000 0.206 209 K C 2.089 178.760 176.600 0.118 0.000 1.050 209 K CA 1.570 57.960 56.287 0.171 0.000 0.935 209 K CB -0.075 32.553 32.500 0.214 0.000 0.715 209 K HN 0.242 nan 8.250 nan 0.000 0.439 210 E N -0.034 120.212 120.200 0.078 0.000 2.110 210 E HA -0.180 4.223 4.350 0.088 0.000 0.193 210 E C 1.676 178.315 176.600 0.065 0.000 0.988 210 E CA 0.981 57.414 56.400 0.054 0.000 0.804 210 E CB -0.096 29.615 29.700 0.019 0.000 0.745 210 E HN 0.446 nan 8.360 nan 0.000 0.458 211 A N 0.014 122.896 122.820 0.103 0.000 2.019 211 A HA 0.021 4.394 4.320 0.088 0.000 0.219 211 A C 1.884 179.479 177.584 0.019 0.000 1.164 211 A CA 1.532 53.624 52.037 0.092 0.000 0.644 211 A CB -0.453 18.674 19.000 0.212 0.000 0.805 211 A HN 0.531 nan 8.150 nan 0.000 0.449 212 G N -3.043 105.797 108.800 0.066 0.000 2.154 212 G HA2 -0.157 3.856 3.960 0.088 0.000 0.186 212 G HA3 -0.157 3.856 3.960 0.088 0.000 0.186 212 G C -0.034 174.864 174.900 -0.002 0.000 1.000 212 G CA -0.227 44.883 45.100 0.016 0.000 0.664 212 G HN 0.268 nan 8.290 nan 0.000 0.513 213 F N 1.723 121.677 119.950 0.006 0.000 2.529 213 F HA 0.405 4.984 4.527 0.086 0.000 0.365 213 F C -1.092 174.669 175.800 -0.064 0.000 1.102 213 F CA -1.304 56.665 58.000 -0.052 0.000 1.271 213 F CB 0.476 39.383 39.000 -0.154 0.000 1.120 213 F HN -0.089 nan 8.300 nan 0.000 0.579 214 P HA 0.035 nan 4.420 nan 0.000 0.268 214 P C -2.533 174.757 177.300 -0.017 0.000 1.208 214 P CA -0.795 62.338 63.100 0.054 0.000 0.777 214 P CB 0.009 31.775 31.700 0.110 0.000 0.875 215 P HA 0.059 nan 4.420 nan 0.000 0.265 215 P C 0.952 178.195 177.300 -0.094 0.000 1.193 215 P CA 1.188 64.241 63.100 -0.078 0.000 0.765 215 P CB 0.107 31.766 31.700 -0.068 0.000 0.823 216 G N 1.309 110.027 108.800 -0.135 0.000 2.199 216 G HA2 -0.301 3.712 3.960 0.088 0.000 0.254 216 G HA3 -0.301 3.712 3.960 0.088 0.000 0.254 216 G C 0.990 175.801 174.900 -0.148 0.000 0.982 216 G CA 0.244 45.270 45.100 -0.123 0.000 0.632 216 G HN 0.406 nan 8.290 nan 0.000 0.529 217 V N -0.281 119.492 119.914 -0.235 0.000 2.358 217 V HA 0.092 4.265 4.120 0.088 0.000 0.246 217 V C 1.439 177.347 176.094 -0.310 0.000 1.047 217 V CA 1.996 64.037 62.300 -0.432 0.000 1.035 217 V CB 0.171 31.507 31.823 -0.811 0.000 0.658 217 V HN 0.372 nan 8.190 nan 0.000 0.452 218 V N 1.633 121.414 119.914 -0.222 0.000 2.483 218 V HA 0.472 4.645 4.120 0.088 0.000 0.297 218 V C -0.844 175.256 176.094 0.009 0.000 1.027 218 V CA -0.776 61.432 62.300 -0.153 0.000 0.855 218 V CB 1.781 33.453 31.823 -0.251 0.000 0.995 218 V HN 0.433 nan 8.190 nan 0.000 0.424 219 N N 5.439 124.139 118.700 -0.000 0.000 2.314 219 N HA 0.633 5.426 4.740 0.088 0.000 0.294 219 N C -1.210 174.337 175.510 0.062 0.000 1.029 219 N CA -0.429 52.655 53.050 0.056 0.000 0.845 219 N CB 3.048 41.509 38.487 -0.044 0.000 1.321 219 N HN 0.481 nan 8.380 nan 0.000 0.481 220 I N 1.639 122.289 120.570 0.133 0.000 2.418 220 I HA 0.292 4.515 4.170 0.088 0.000 0.287 220 I C -0.422 175.771 176.117 0.127 0.000 1.008 220 I CA -0.939 60.421 61.300 0.101 0.000 1.104 220 I CB 2.070 40.119 38.000 0.082 0.000 1.264 220 I HN 0.052 nan 8.210 nan 0.000 0.438 221 V N 8.289 128.259 119.914 0.094 0.000 2.275 221 V HA 0.278 4.451 4.120 0.088 0.000 0.272 221 V C -2.006 174.155 176.094 0.112 0.000 1.028 221 V CA -1.512 60.846 62.300 0.096 0.000 0.810 221 V CB 1.026 32.883 31.823 0.057 0.000 1.043 221 V HN 0.571 nan 8.190 nan 0.000 0.453 222 P HA 0.577 nan 4.420 nan 0.000 0.274 222 P C 0.225 177.624 177.300 0.164 0.000 1.231 222 P CA 0.496 63.712 63.100 0.194 0.000 0.790 222 P CB 2.198 34.050 31.700 0.254 0.000 0.951 223 G N 0.510 109.339 108.800 0.049 0.000 2.398 223 G HA2 0.258 4.271 3.960 0.088 0.000 0.251 223 G HA3 0.258 4.271 3.960 0.088 0.000 0.251 223 G C -1.716 172.903 174.900 -0.469 0.000 1.277 223 G CA -0.797 44.124 45.100 -0.298 0.000 0.927 223 G HN 0.338 nan 8.290 nan 0.000 0.477 224 F N 0.816 120.684 119.950 -0.137 0.000 2.432 224 F HA 0.530 5.110 4.527 0.088 0.000 0.329 224 F C 1.748 177.525 175.800 -0.038 0.000 1.076 224 F CA -0.229 57.693 58.000 -0.130 0.000 1.018 224 F CB 2.106 41.030 39.000 -0.127 0.000 1.201 224 F HN 0.677 nan 8.300 nan 0.000 0.489 225 G N 1.143 110.067 108.800 0.207 0.000 2.453 225 G HA2 -0.162 3.851 3.960 0.088 0.000 0.215 225 G HA3 -0.162 3.851 3.960 0.088 0.000 0.215 225 G C -0.993 173.961 174.900 0.090 0.000 1.201 225 G CA 0.711 45.891 45.100 0.132 0.000 0.784 225 G HN 0.454 nan 8.290 nan 0.000 0.545 226 P HA -0.027 nan 4.420 nan 0.000 0.223 226 P C 1.836 179.171 177.300 0.058 0.000 1.144 226 P CA 2.013 65.137 63.100 0.040 0.000 0.783 226 P CB 0.005 31.715 31.700 0.017 0.000 0.771 227 T N -3.707 110.907 114.554 0.100 0.000 3.535 227 T HA 0.284 4.688 4.350 0.088 0.000 0.223 227 T C 1.957 176.701 174.700 0.074 0.000 0.933 227 T CA 0.578 62.733 62.100 0.092 0.000 1.445 227 T CB -1.161 67.784 68.868 0.128 0.000 1.286 227 T HN -0.102 nan 8.240 nan 0.000 0.436 228 A N 1.831 124.696 122.820 0.075 0.000 1.877 228 A HA 0.218 4.591 4.320 0.088 0.000 0.216 228 A C 2.659 180.285 177.584 0.069 0.000 1.186 228 A CA 2.091 54.165 52.037 0.063 0.000 0.620 228 A CB -1.809 17.221 19.000 0.050 0.000 0.822 228 A HN 0.714 nan 8.150 nan 0.000 0.443 229 G N -0.475 108.373 108.800 0.081 0.000 2.459 229 G HA2 -0.063 3.950 3.960 0.088 0.000 0.217 229 G HA3 -0.063 3.950 3.960 0.088 0.000 0.217 229 G C 1.779 176.713 174.900 0.057 0.000 1.183 229 G CA 1.752 46.904 45.100 0.086 0.000 0.776 229 G HN 0.884 nan 8.290 nan 0.000 0.552 230 A N 1.013 123.856 122.820 0.039 0.000 1.933 230 A HA 0.288 4.661 4.320 0.088 0.000 0.218 230 A C 2.805 180.408 177.584 0.032 0.000 1.175 230 A CA 2.198 54.245 52.037 0.017 0.000 0.628 230 A CB -0.714 18.291 19.000 0.008 0.000 0.814 230 A HN 0.843 nan 8.150 nan 0.000 0.444 231 A N 0.004 122.853 122.820 0.048 0.000 1.933 231 A HA -0.082 4.291 4.320 0.088 0.000 0.218 231 A C 2.102 179.744 177.584 0.096 0.000 1.175 231 A CA 1.524 53.600 52.037 0.065 0.000 0.628 231 A CB -0.554 18.489 19.000 0.072 0.000 0.814 231 A HN 0.513 nan 8.150 nan 0.000 0.444 232 I N -0.455 120.163 120.570 0.080 0.000 2.252 232 I HA -0.226 3.997 4.170 0.088 0.000 0.245 232 I C 2.908 179.069 176.117 0.074 0.000 1.102 232 I CA 1.024 62.369 61.300 0.076 0.000 1.385 232 I CB -0.356 37.678 38.000 0.057 0.000 1.064 232 I HN 0.347 nan 8.210 nan 0.000 0.414 233 A N 0.543 123.395 122.820 0.054 0.000 2.015 233 A HA -0.166 4.207 4.320 0.088 0.000 0.219 233 A C 2.377 179.981 177.584 0.032 0.000 1.163 233 A CA 1.970 54.027 52.037 0.033 0.000 0.646 233 A CB -0.508 18.493 19.000 0.002 0.000 0.806 233 A HN 0.533 nan 8.150 nan 0.000 0.448 234 S N -1.841 113.884 115.700 0.041 0.000 2.517 234 S HA 0.066 4.589 4.470 0.088 0.000 0.214 234 S C 0.777 175.402 174.600 0.041 0.000 0.991 234 S CA -0.325 57.890 58.200 0.025 0.000 0.906 234 S CB -0.519 62.681 63.200 0.001 0.000 0.789 234 S HN 0.577 nan 8.310 nan 0.000 0.513 235 H N 2.672 121.740 119.070 -0.004 0.000 3.034 235 H HA 0.140 4.749 4.556 0.089 0.000 0.324 235 H C 0.800 176.124 175.328 -0.005 0.000 1.015 235 H CA 0.909 56.955 56.048 -0.003 0.000 1.429 235 H CB 0.575 30.336 29.762 -0.002 0.000 1.429 235 H HN 0.464 nan 8.280 nan 0.000 0.585 236 E N 2.690 122.930 120.200 0.067 0.000 2.418 236 E HA -0.133 4.270 4.350 0.088 0.000 0.197 236 E C 0.443 177.156 176.600 0.189 0.000 1.026 236 E CA 0.626 57.083 56.400 0.095 0.000 0.862 236 E CB 0.337 30.034 29.700 -0.005 0.000 0.799 236 E HN 0.546 nan 8.360 nan 0.000 0.518 237 D N -0.113 120.537 120.400 0.417 0.000 2.363 237 D HA 0.028 4.722 4.640 0.088 0.000 0.214 237 D C -0.635 175.678 176.300 0.022 0.000 1.093 237 D CA 0.014 54.117 54.000 0.170 0.000 0.837 237 D CB 0.641 41.532 40.800 0.152 0.000 0.948 237 D HN -0.189 nan 8.370 nan 0.000 0.507 238 V N 1.621 121.559 119.914 0.040 0.000 2.406 238 V HA 0.127 4.300 4.120 0.088 0.000 0.272 238 V C 0.925 177.010 176.094 -0.015 0.000 1.043 238 V CA -0.346 61.938 62.300 -0.027 0.000 0.915 238 V CB 1.701 33.520 31.823 -0.008 0.000 0.988 238 V HN 0.090 nan 8.190 nan 0.000 0.466 239 D N 3.400 123.770 120.400 -0.050 0.000 2.289 239 D HA 0.042 4.735 4.640 0.088 0.000 0.207 239 D C 0.718 176.988 176.300 -0.050 0.000 0.966 239 D CA 0.794 54.764 54.000 -0.050 0.000 0.868 239 D CB 0.823 41.572 40.800 -0.084 0.000 0.943 239 D HN 0.487 nan 8.370 nan 0.000 0.514 240 K N 0.579 120.948 120.400 -0.050 0.000 2.543 240 K HA 0.356 4.729 4.320 0.088 0.000 0.255 240 K C -2.124 174.458 176.600 -0.030 0.000 0.934 240 K CA -0.568 55.683 56.287 -0.060 0.000 0.810 240 K CB 3.067 35.502 32.500 -0.109 0.000 1.315 240 K HN -0.180 nan 8.250 nan 0.000 0.433 241 V N 2.784 122.686 119.914 -0.021 0.000 2.525 241 V HA 0.822 4.995 4.120 0.088 0.000 0.299 241 V C -1.525 174.588 176.094 0.032 0.000 1.034 241 V CA -0.255 62.057 62.300 0.019 0.000 0.863 241 V CB 1.422 33.264 31.823 0.032 0.000 0.999 241 V HN 0.881 nan 8.190 nan 0.000 0.423 242 A N 6.886 129.745 122.820 0.065 0.000 2.291 242 A HA 0.800 5.173 4.320 0.088 0.000 0.311 242 A C -1.163 176.510 177.584 0.148 0.000 1.224 242 A CA -0.449 51.637 52.037 0.083 0.000 0.821 242 A CB 0.791 19.829 19.000 0.063 0.000 1.172 242 A HN 1.151 nan 8.150 nan 0.000 0.494 243 F N 2.478 122.436 119.950 0.014 0.000 2.450 243 F HA 0.732 5.312 4.527 0.088 0.000 0.332 243 F C -0.175 175.637 175.800 0.020 0.000 1.093 243 F CA -0.021 57.988 58.000 0.015 0.000 1.003 243 F CB 2.131 41.136 39.000 0.008 0.000 1.151 243 F HN 0.387 nan 8.300 nan 0.000 0.474 244 T N 4.457 118.443 114.554 -0.945 0.000 2.965 244 T HA 0.725 5.128 4.350 0.088 0.000 0.306 244 T C -0.218 173.838 174.700 -1.073 0.000 0.991 244 T CA -0.305 61.375 62.100 -0.700 0.000 1.001 244 T CB 0.931 69.626 68.868 -0.289 0.000 0.984 244 T HN 1.144 nan 8.240 nan 0.000 0.446 245 G N 1.866 110.164 108.800 -0.837 0.000 2.455 245 G HA2 0.412 4.425 3.960 0.088 0.000 0.223 245 G HA3 0.412 4.425 3.960 0.088 0.000 0.223 245 G C -0.833 174.031 174.900 -0.060 0.000 1.226 245 G CA -0.778 43.996 45.100 -0.543 0.000 0.948 245 G HN 0.631 nan 8.290 nan 0.000 0.478 246 S N 0.117 115.885 115.700 0.113 0.000 2.589 246 S HA 0.551 5.074 4.470 0.088 0.000 0.265 246 S C 0.798 175.580 174.600 0.303 0.000 1.342 246 S CA 0.222 58.556 58.200 0.224 0.000 1.005 246 S CB 1.026 64.347 63.200 0.202 0.000 0.909 246 S HN 0.758 nan 8.310 nan 0.000 0.555 265 V N 2.183 122.071 119.914 -0.043 0.000 2.638 265 V HA 0.622 4.795 4.120 0.088 0.000 0.306 265 V C -0.505 175.577 176.094 -0.021 0.000 1.052 265 V CA -0.673 61.613 62.300 -0.024 0.000 0.885 265 V CB 2.141 33.954 31.823 -0.016 0.000 0.999 265 V HN 0.887 nan 8.190 nan 0.000 0.424 266 T N 2.693 117.248 114.554 0.001 0.000 2.937 266 T HA 0.733 5.136 4.350 0.088 0.000 0.297 266 T C -1.058 173.689 174.700 0.078 0.000 0.991 266 T CA -0.568 61.539 62.100 0.012 0.000 0.990 266 T CB 1.178 70.032 68.868 -0.023 0.000 0.991 266 T HN 0.374 nan 8.240 nan 0.000 0.440 267 L N 2.987 124.264 121.223 0.089 0.000 2.280 267 L HA 0.490 4.883 4.340 0.088 0.000 0.287 267 L C 0.020 176.966 176.870 0.127 0.000 1.023 267 L CA -0.678 54.269 54.840 0.179 0.000 0.819 267 L CB 1.427 43.581 42.059 0.157 0.000 1.212 267 L HN 0.756 nan 8.230 nan 0.000 0.420 268 E N 5.581 125.852 120.200 0.118 0.000 2.070 268 E HA 0.481 4.884 4.350 0.088 0.000 0.261 268 E C -1.030 175.603 176.600 0.056 0.000 0.926 268 E CA -0.247 56.185 56.400 0.053 0.000 0.760 268 E CB 1.158 30.880 29.700 0.036 0.000 1.133 268 E HN 0.428 nan 8.360 nan 0.000 0.420 269 L N 1.158 122.433 121.223 0.087 0.000 2.319 269 L HA 0.843 5.236 4.340 0.088 0.000 0.267 269 L C 0.528 177.474 176.870 0.128 0.000 1.011 269 L CA -1.187 53.727 54.840 0.123 0.000 0.818 269 L CB 1.770 43.918 42.059 0.149 0.000 1.316 269 L HN 0.449 nan 8.230 nan 0.000 0.432 270 G N -0.838 108.082 108.800 0.200 0.000 2.619 270 G HA2 0.790 4.803 3.960 0.088 0.000 0.296 270 G HA3 0.790 4.803 3.960 0.088 0.000 0.296 270 G C -1.120 173.891 174.900 0.186 0.000 1.334 270 G CA -0.597 44.633 45.100 0.216 0.000 0.934 270 G HN 0.922 nan 8.290 nan 0.000 0.476 271 G N -0.437 108.426 108.800 0.105 0.000 2.378 271 G HA2 0.493 4.506 3.960 0.088 0.000 0.302 271 G HA3 0.493 4.506 3.960 0.088 0.000 0.302 271 G C -0.297 174.607 174.900 0.008 0.000 1.669 271 G CA -0.332 44.762 45.100 -0.011 0.000 0.920 271 G HN 1.166 nan 8.290 nan 0.000 0.697 272 K N -0.281 120.101 120.400 -0.031 0.000 3.077 272 K HA -0.151 4.223 4.320 0.088 0.000 0.264 272 K C 0.783 177.432 176.600 0.082 0.000 1.008 272 K CA 1.033 57.329 56.287 0.015 0.000 0.740 272 K CB -1.613 30.898 32.500 0.018 0.000 1.273 272 K HN 0.868 nan 8.250 nan 0.000 0.477 273 S N 2.069 117.845 115.700 0.126 0.000 2.516 273 S HA 0.159 4.682 4.470 0.088 0.000 0.282 273 S C -1.998 172.742 174.600 0.232 0.000 1.286 273 S CA -0.741 57.577 58.200 0.197 0.000 1.066 273 S CB 0.689 64.078 63.200 0.315 0.000 0.884 273 S HN 0.183 nan 8.310 nan 0.000 0.491 274 P HA 0.166 nan 4.420 nan 0.000 0.286 274 P C -1.072 176.434 177.300 0.343 0.000 1.269 274 P CA -0.557 62.736 63.100 0.322 0.000 0.787 274 P CB 0.452 32.333 31.700 0.301 0.000 0.920 275 N N 3.908 122.806 118.700 0.329 0.000 2.511 275 N HA 0.312 5.105 4.740 0.088 0.000 0.249 275 N C -0.620 175.065 175.510 0.292 0.000 0.971 275 N CA -0.657 52.594 53.050 0.334 0.000 0.938 275 N CB 0.487 39.073 38.487 0.165 0.000 1.131 275 N HN 0.318 nan 8.380 nan 0.000 0.505 276 I N 4.728 125.480 120.570 0.304 0.000 2.304 276 I HA 0.263 4.486 4.170 0.088 0.000 0.291 276 I C -0.249 176.051 176.117 0.305 0.000 1.018 276 I CA -0.697 60.743 61.300 0.234 0.000 1.260 276 I CB 0.972 39.013 38.000 0.068 0.000 1.390 276 I HN 0.376 nan 8.210 nan 0.000 0.475 277 I N 7.102 127.829 120.570 0.262 0.000 2.328 277 I HA 0.329 4.552 4.170 0.088 0.000 0.287 277 I C 0.208 176.496 176.117 0.285 0.000 1.012 277 I CA -0.643 60.776 61.300 0.198 0.000 1.195 277 I CB 0.856 38.759 38.000 -0.162 0.000 1.350 277 I HN 0.471 nan 8.210 nan 0.000 0.464 278 M N 3.779 123.559 119.600 0.299 0.000 2.247 278 M HA 0.172 4.705 4.480 0.088 0.000 0.326 278 M C 1.663 178.047 176.300 0.139 0.000 1.134 278 M CA -0.093 55.357 55.300 0.251 0.000 1.136 278 M CB 0.765 33.504 32.600 0.232 0.000 1.454 278 M HN 0.665 nan 8.290 nan 0.000 0.467 279 S N 0.397 116.137 115.700 0.066 0.000 2.442 279 S HA -0.161 4.362 4.470 0.088 0.000 0.236 279 S C 0.786 175.435 174.600 0.081 0.000 1.007 279 S CA 1.378 59.606 58.200 0.046 0.000 0.965 279 S CB -0.565 62.635 63.200 0.000 0.000 0.773 279 S HN 0.745 nan 8.310 nan 0.000 0.504 280 D N 1.792 122.249 120.400 0.096 0.000 2.328 280 D HA 0.386 5.079 4.640 0.088 0.000 0.221 280 D C 0.586 176.968 176.300 0.137 0.000 1.072 280 D CA 0.190 54.250 54.000 0.100 0.000 0.850 280 D CB -0.374 40.476 40.800 0.083 0.000 0.922 280 D HN 0.541 nan 8.370 nan 0.000 0.516 281 A N 0.495 123.422 122.820 0.178 0.000 2.386 281 A HA 0.169 4.542 4.320 0.088 0.000 0.248 281 A C 0.325 178.054 177.584 0.241 0.000 1.082 281 A CA -0.427 51.758 52.037 0.247 0.000 0.789 281 A CB 0.229 19.422 19.000 0.322 0.000 1.025 281 A HN 0.183 nan 8.150 nan 0.000 0.490 282 D N 2.070 122.645 120.400 0.291 0.000 2.363 282 D HA 0.061 4.755 4.640 0.088 0.000 0.263 282 D C 1.083 177.557 176.300 0.290 0.000 1.258 282 D CA -0.168 53.992 54.000 0.267 0.000 0.907 282 D CB 0.502 41.481 40.800 0.298 0.000 1.107 282 D HN 0.479 nan 8.370 nan 0.000 0.495 283 M N 4.428 124.155 119.600 0.213 0.000 2.082 283 M HA -0.223 4.310 4.480 0.088 0.000 0.258 283 M C 1.113 177.509 176.300 0.160 0.000 1.071 283 M CA 1.776 57.190 55.300 0.189 0.000 1.103 283 M CB -0.319 32.361 32.600 0.133 0.000 1.307 283 M HN 0.333 nan 8.290 nan 0.000 0.409 284 D N -1.001 119.491 120.400 0.154 0.000 2.104 284 D HA -0.252 4.441 4.640 0.088 0.000 0.194 284 D C 1.883 178.315 176.300 0.219 0.000 0.994 284 D CA 1.547 55.630 54.000 0.138 0.000 0.830 284 D CB -0.825 40.056 40.800 0.135 0.000 0.959 284 D HN 0.668 nan 8.370 nan 0.000 0.452 285 W N 1.663 123.013 121.300 0.084 0.000 2.355 285 W HA -0.187 4.525 4.660 0.087 0.000 0.309 285 W C 2.277 178.873 176.519 0.128 0.000 1.206 285 W CA 1.461 58.883 57.345 0.128 0.000 1.284 285 W CB -0.017 29.554 29.460 0.185 0.000 1.145 285 W HN -0.019 nan 8.180 nan 0.000 0.502 286 A N 0.428 123.343 122.820 0.158 0.000 1.883 286 A HA -0.231 4.142 4.320 0.088 0.000 0.217 286 A C 1.991 179.491 177.584 -0.139 0.000 1.186 286 A CA 2.510 54.478 52.037 -0.114 0.000 0.624 286 A CB -1.248 17.849 19.000 0.162 0.000 0.822 286 A HN 0.171 nan 8.150 nan 0.000 0.444 287 V N -0.056 119.809 119.914 -0.081 0.000 2.295 287 V HA -0.247 3.926 4.120 0.088 0.000 0.246 287 V C 2.629 178.617 176.094 -0.177 0.000 1.049 287 V CA 2.472 64.605 62.300 -0.278 0.000 1.024 287 V CB -0.778 30.856 31.823 -0.315 0.000 0.648 287 V HN 0.692 nan 8.190 nan 0.000 0.447 288 E N -0.119 120.000 120.200 -0.135 0.000 2.072 288 E HA -0.188 4.215 4.350 0.088 0.000 0.191 288 E C 2.282 178.819 176.600 -0.105 0.000 0.985 288 E CA 1.232 57.578 56.400 -0.090 0.000 0.801 288 E CB -0.238 29.419 29.700 -0.071 0.000 0.750 288 E HN 0.501 nan 8.360 nan 0.000 0.452 289 Q N -0.228 119.372 119.800 -0.334 0.000 2.079 289 Q HA -0.008 4.386 4.340 0.088 0.000 0.200 289 Q C 2.159 178.048 176.000 -0.186 0.000 0.974 289 Q CA 1.508 57.121 55.803 -0.317 0.000 0.840 289 Q CB -0.601 27.833 28.738 -0.506 0.000 0.898 289 Q HN 0.378 nan 8.270 nan 0.000 0.430 290 A N 0.156 122.824 122.820 -0.253 0.000 1.972 290 A HA -0.220 4.153 4.320 0.088 0.000 0.219 290 A C 1.919 179.481 177.584 -0.036 0.000 1.169 290 A CA 1.857 53.801 52.037 -0.155 0.000 0.635 290 A CB -0.671 18.369 19.000 0.065 0.000 0.810 290 A HN 0.472 nan 8.150 nan 0.000 0.446 291 H N -1.448 117.617 119.070 -0.007 0.000 2.299 291 H HA -0.118 4.491 4.556 0.088 0.000 0.302 291 H C 1.708 177.182 175.328 0.242 0.000 1.078 291 H CA 2.103 58.260 56.048 0.181 0.000 1.323 291 H CB -0.489 29.336 29.762 0.105 0.000 1.381 291 H HN 0.444 nan 8.280 nan 0.000 0.498 292 F N 0.930 120.879 119.950 -0.001 0.000 2.095 292 F HA -0.208 4.371 4.527 0.087 0.000 0.298 292 F C 2.572 178.327 175.800 -0.076 0.000 1.104 292 F CA 1.773 59.763 58.000 -0.017 0.000 1.232 292 F CB -0.765 38.208 39.000 -0.045 0.000 0.987 292 F HN 0.301 nan 8.300 nan 0.000 0.475 293 A N 0.210 122.839 122.820 -0.318 0.000 1.997 293 A HA -0.231 4.142 4.320 0.088 0.000 0.221 293 A C 2.144 179.405 177.584 -0.537 0.000 1.172 293 A CA 2.198 53.794 52.037 -0.736 0.000 0.645 293 A CB -1.062 17.159 19.000 -1.298 0.000 0.813 293 A HN 0.635 nan 8.150 nan 0.000 0.454 294 L N -3.138 117.830 121.223 -0.424 0.000 2.269 294 L HA 0.270 4.663 4.340 0.088 0.000 0.200 294 L C 2.067 178.659 176.870 -0.463 0.000 1.069 294 L CA 0.782 55.355 54.840 -0.445 0.000 0.804 294 L CB -0.029 41.687 42.059 -0.572 0.000 0.987 294 L HN 0.286 nan 8.230 nan 0.000 0.468 295 F N -0.573 119.210 119.950 -0.278 0.000 2.502 295 F HA -0.030 4.550 4.527 0.088 0.000 0.298 295 F C 1.009 176.720 175.800 -0.149 0.000 1.111 295 F CA 0.131 57.987 58.000 -0.240 0.000 1.445 295 F CB -0.354 38.395 39.000 -0.419 0.000 1.081 295 F HN -0.053 nan 8.300 nan 0.000 0.558 296 F N 2.343 122.158 119.950 -0.226 0.000 2.623 296 F HA -0.107 4.473 4.527 0.089 0.000 0.386 296 F C 1.165 176.920 175.800 -0.075 0.000 1.068 296 F CA 0.011 57.869 58.000 -0.236 0.000 1.265 296 F CB 0.026 38.628 39.000 -0.664 0.000 1.026 296 F HN 0.130 nan 8.300 nan 0.000 0.568 297 N N 3.609 121.788 118.700 -0.868 0.000 2.738 297 N HA -0.301 4.492 4.740 0.088 0.000 0.249 297 N C -0.033 175.268 175.510 -0.348 0.000 1.047 297 N CA 1.356 53.940 53.050 -0.776 0.000 0.707 297 N CB -0.952 36.847 38.487 -1.146 0.000 0.937 297 N HN 0.789 nan 8.380 nan 0.000 0.545 298 Q N -2.213 117.488 119.800 -0.165 0.000 2.480 298 Q HA -0.176 4.217 4.340 0.088 0.000 0.265 298 Q C 1.216 177.211 176.000 -0.008 0.000 1.072 298 Q CA 2.236 58.017 55.803 -0.038 0.000 1.018 298 Q CB -1.860 26.844 28.738 -0.057 0.000 1.433 298 Q HN 1.219 nan 8.270 nan 0.000 0.513 299 G N -1.027 107.748 108.800 -0.042 0.000 2.189 299 G HA2 -0.398 3.615 3.960 0.088 0.000 0.267 299 G HA3 -0.398 3.615 3.960 0.088 0.000 0.267 299 G C 0.137 175.085 174.900 0.081 0.000 0.975 299 G CA 0.439 45.517 45.100 -0.036 0.000 0.644 299 G HN 0.455 nan 8.290 nan 0.000 0.537 300 Q N 0.018 119.850 119.800 0.054 0.000 3.247 300 Q HA 0.475 4.868 4.340 0.088 0.000 0.326 300 Q C 0.104 176.135 176.000 0.052 0.000 1.402 300 Q CA 0.015 55.879 55.803 0.103 0.000 0.994 300 Q CB 0.468 29.239 28.738 0.055 0.000 1.647 300 Q HN 0.417 nan 8.270 nan 0.000 0.523 301 C N -0.214 119.264 119.300 0.297 0.000 2.547 301 C HA 0.332 4.845 4.460 0.088 0.000 0.313 301 C C 1.973 177.266 174.990 0.505 0.000 1.191 301 C CA -0.778 58.478 59.018 0.396 0.000 1.474 301 C CB 0.398 28.410 27.740 0.454 0.000 2.081 301 C HN 0.962 nan 8.230 nan 0.000 0.476 302 C N 1.742 121.309 119.300 0.444 0.000 2.419 302 C HA -0.024 4.489 4.460 0.088 0.000 0.281 302 C C 1.840 177.113 174.990 0.471 0.000 1.336 302 C CA 1.337 60.664 59.018 0.516 0.000 1.770 302 C CB -2.468 25.491 27.740 0.366 0.000 1.929 302 C HN 1.006 nan 8.230 nan 0.000 0.509 303 C N 1.065 120.677 119.300 0.521 0.000 2.563 303 C HA 0.752 5.265 4.460 0.088 0.000 0.307 303 C C 1.255 176.563 174.990 0.530 0.000 1.371 303 C CA -0.851 58.490 59.018 0.537 0.000 1.772 303 C CB -2.433 25.745 27.740 0.729 0.000 2.283 303 C HN 0.739 nan 8.230 nan 0.000 0.570 304 A N 1.092 124.136 122.820 0.373 0.000 2.567 304 A HA 0.451 4.824 4.320 0.088 0.000 0.240 304 A C 1.164 178.850 177.584 0.169 0.000 1.053 304 A CA 0.837 53.009 52.037 0.224 0.000 0.755 304 A CB -0.094 18.958 19.000 0.086 0.000 0.978 304 A HN 1.163 nan 8.150 nan 0.000 0.507 305 G N 1.915 110.716 108.800 0.001 0.000 3.102 305 G HA2 0.313 4.326 3.960 0.088 0.000 0.264 305 G HA3 0.313 4.326 3.960 0.088 0.000 0.264 305 G C 0.920 175.764 174.900 -0.093 0.000 0.788 305 G CA 0.382 45.454 45.100 -0.048 0.000 2.029 305 G HN 1.193 nan 8.290 nan 0.000 0.608 306 S N 0.420 116.094 115.700 -0.043 0.000 2.660 306 S HA 0.161 4.684 4.470 0.088 0.000 0.223 306 S C 0.930 175.491 174.600 -0.065 0.000 0.963 306 S CA -0.208 57.943 58.200 -0.081 0.000 0.932 306 S CB 0.304 63.448 63.200 -0.094 0.000 0.775 306 S HN 0.420 nan 8.310 nan 0.000 0.531 307 R N 1.446 121.913 120.500 -0.054 0.000 2.545 307 R HA 0.261 4.654 4.340 0.088 0.000 0.289 307 R C -1.320 174.882 176.300 -0.164 0.000 1.327 307 R CA -0.101 55.903 56.100 -0.161 0.000 1.040 307 R CB 1.461 31.701 30.300 -0.100 0.000 1.176 307 R HN 0.152 nan 8.270 nan 0.000 0.518 308 T N 3.780 118.222 114.554 -0.185 0.000 2.794 308 T HA 0.293 4.696 4.350 0.088 0.000 0.304 308 T C -0.152 174.460 174.700 -0.146 0.000 0.973 308 T CA -0.119 61.928 62.100 -0.088 0.000 0.972 308 T CB -0.069 68.794 68.868 -0.008 0.000 0.952 308 T HN 0.174 nan 8.240 nan 0.000 0.509 309 F N 2.607 122.577 119.950 0.034 0.000 2.424 309 F HA 0.433 5.013 4.527 0.088 0.000 0.356 309 F C 0.352 176.302 175.800 0.250 0.000 1.110 309 F CA -0.678 57.394 58.000 0.121 0.000 1.161 309 F CB 0.862 39.805 39.000 -0.094 0.000 1.115 309 F HN 0.192 nan 8.300 nan 0.000 0.507 310 V N 3.924 124.120 119.914 0.471 0.000 2.487 310 V HA 0.254 4.428 4.120 0.088 0.000 0.298 310 V C -0.137 175.947 176.094 -0.017 0.000 1.028 310 V CA -1.147 61.249 62.300 0.160 0.000 0.860 310 V CB 1.556 33.242 31.823 -0.228 0.000 0.991 310 V HN 0.649 nan 8.190 nan 0.000 0.427 311 Q N 2.350 121.879 119.800 -0.452 0.000 2.330 311 Q HA 0.032 4.425 4.340 0.088 0.000 0.279 311 Q C 1.427 177.230 176.000 -0.327 0.000 1.024 311 Q CA 0.292 55.536 55.803 -0.932 0.000 0.900 311 Q CB 0.859 29.178 28.738 -0.698 0.000 1.221 311 Q HN 0.937 nan 8.270 nan 0.000 0.396 312 E N 2.540 122.559 120.200 -0.302 0.000 2.147 312 E HA -0.324 4.079 4.350 0.088 0.000 0.199 312 E C 0.357 176.947 176.600 -0.016 0.000 1.005 312 E CA 1.792 58.127 56.400 -0.109 0.000 0.810 312 E CB -0.055 29.565 29.700 -0.134 0.000 0.736 312 E HN 0.637 nan 8.360 nan 0.000 0.460 313 D N 1.040 121.411 120.400 -0.049 0.000 2.218 313 D HA -0.120 4.573 4.640 0.088 0.000 0.204 313 D C 2.030 178.354 176.300 0.039 0.000 0.976 313 D CA 1.542 55.539 54.000 -0.004 0.000 0.853 313 D CB -0.086 40.704 40.800 -0.017 0.000 0.939 313 D HN 0.649 nan 8.370 nan 0.000 0.481 314 I N -3.742 116.858 120.570 0.050 0.000 4.154 314 I HA 0.171 4.394 4.170 0.088 0.000 0.334 314 I C 1.825 178.027 176.117 0.142 0.000 1.371 314 I CA -0.553 60.802 61.300 0.092 0.000 1.110 314 I CB -0.075 37.979 38.000 0.089 0.000 1.085 314 I HN -0.245 nan 8.210 nan 0.000 0.398 315 Y N 3.076 123.388 120.300 0.020 0.000 2.040 315 Y HA -0.339 4.264 4.550 0.088 0.000 0.275 315 Y C 2.142 178.115 175.900 0.121 0.000 1.171 315 Y CA 2.485 60.618 58.100 0.054 0.000 1.123 315 Y CB -0.187 38.278 38.460 0.008 0.000 0.963 315 Y HN 0.221 nan 8.280 nan 0.000 0.493 316 D N 0.028 120.560 120.400 0.219 0.000 2.106 316 D HA -0.242 4.451 4.640 0.088 0.000 0.191 316 D C 2.100 178.419 176.300 0.031 0.000 0.997 316 D CA 1.866 55.938 54.000 0.120 0.000 0.834 316 D CB -0.525 40.366 40.800 0.150 0.000 0.956 316 D HN 0.628 nan 8.370 nan 0.000 0.448 317 E N -0.445 119.791 120.200 0.060 0.000 2.051 317 E HA -0.174 4.229 4.350 0.088 0.000 0.192 317 E C 2.130 178.742 176.600 0.020 0.000 0.991 317 E CA 0.485 56.908 56.400 0.039 0.000 0.799 317 E CB -0.219 29.517 29.700 0.060 0.000 0.748 317 E HN 0.211 nan 8.360 nan 0.000 0.449 318 F N 0.805 120.705 119.950 -0.084 0.000 2.095 318 F HA -0.235 4.345 4.527 0.088 0.000 0.298 318 F C 2.065 177.775 175.800 -0.151 0.000 1.104 318 F CA 1.428 59.366 58.000 -0.104 0.000 1.232 318 F CB -0.233 38.705 39.000 -0.103 0.000 0.987 318 F HN -0.111 nan 8.300 nan 0.000 0.475 319 V N 0.461 120.352 119.914 -0.038 0.000 2.295 319 V HA -0.330 3.843 4.120 0.088 0.000 0.246 319 V C 2.354 178.364 176.094 -0.141 0.000 1.049 319 V CA 2.312 64.528 62.300 -0.139 0.000 1.024 319 V CB -0.825 30.823 31.823 -0.292 0.000 0.648 319 V HN 0.447 nan 8.190 nan 0.000 0.447 320 E N 0.205 120.340 120.200 -0.108 0.000 2.038 320 E HA -0.273 4.130 4.350 0.088 0.000 0.195 320 E C 2.443 178.967 176.600 -0.127 0.000 1.000 320 E CA 1.672 58.019 56.400 -0.088 0.000 0.803 320 E CB -0.080 29.589 29.700 -0.053 0.000 0.750 320 E HN 0.527 nan 8.360 nan 0.000 0.448 321 R N -0.047 120.349 120.500 -0.173 0.000 2.096 321 R HA -0.058 4.335 4.340 0.088 0.000 0.235 321 R C 2.652 178.794 176.300 -0.264 0.000 1.127 321 R CA 1.446 57.420 56.100 -0.210 0.000 0.968 321 R CB -0.180 29.979 30.300 -0.235 0.000 0.861 321 R HN 0.065 nan 8.270 nan 0.000 0.440 322 S N 0.258 115.749 115.700 -0.348 0.000 2.368 322 S HA -0.099 4.424 4.470 0.088 0.000 0.225 322 S C 2.089 176.608 174.600 -0.136 0.000 1.030 322 S CA 1.219 59.247 58.200 -0.286 0.000 0.999 322 S CB -0.122 62.886 63.200 -0.321 0.000 0.844 322 S HN 0.070 nan 8.310 nan 0.000 0.459 323 V N 2.001 121.846 119.914 -0.113 0.000 2.343 323 V HA -0.185 3.988 4.120 0.088 0.000 0.247 323 V C 2.638 178.672 176.094 -0.101 0.000 1.051 323 V CA 1.642 63.897 62.300 -0.075 0.000 1.036 323 V CB -1.207 30.579 31.823 -0.062 0.000 0.654 323 V HN 0.534 nan 8.190 nan 0.000 0.451 324 A N 0.305 123.053 122.820 -0.120 0.000 1.902 324 A HA -0.274 4.099 4.320 0.088 0.000 0.217 324 A C 2.310 179.795 177.584 -0.166 0.000 1.181 324 A CA 2.259 54.222 52.037 -0.124 0.000 0.623 324 A CB -0.533 18.398 19.000 -0.116 0.000 0.818 324 A HN 0.456 nan 8.150 nan 0.000 0.443 325 R N 0.068 120.434 120.500 -0.224 0.000 2.081 325 R HA 0.005 4.398 4.340 0.088 0.000 0.235 325 R C 2.159 178.213 176.300 -0.409 0.000 1.131 325 R CA 1.853 57.738 56.100 -0.358 0.000 0.960 325 R CB -0.859 29.155 30.300 -0.477 0.000 0.856 325 R HN 0.397 nan 8.270 nan 0.000 0.436 326 A N 0.556 123.215 122.820 -0.268 0.000 1.933 326 A HA -0.154 4.219 4.320 0.088 0.000 0.218 326 A C 1.964 179.430 177.584 -0.197 0.000 1.175 326 A CA 1.684 53.580 52.037 -0.234 0.000 0.628 326 A CB -0.384 18.570 19.000 -0.076 0.000 0.814 326 A HN 0.372 nan 8.150 nan 0.000 0.444 327 K N 0.235 120.549 120.400 -0.144 0.000 2.148 327 K HA -0.086 4.287 4.320 0.088 0.000 0.204 327 K C 2.157 178.692 176.600 -0.109 0.000 1.050 327 K CA 1.451 57.674 56.287 -0.107 0.000 0.942 327 K CB -0.126 32.322 32.500 -0.086 0.000 0.724 327 K HN 0.651 nan 8.250 nan 0.000 0.446 328 S N 0.660 116.279 115.700 -0.135 0.000 2.562 328 S HA -0.030 4.493 4.470 0.088 0.000 0.221 328 S C 0.876 175.410 174.600 -0.110 0.000 0.975 328 S CA -0.192 57.939 58.200 -0.115 0.000 0.918 328 S CB -0.091 63.037 63.200 -0.120 0.000 0.772 328 S HN 0.135 nan 8.310 nan 0.000 0.531 329 R N 2.020 122.437 120.500 -0.139 0.000 2.404 329 R HA 0.212 4.605 4.340 0.088 0.000 0.315 329 R C -0.967 175.301 176.300 -0.053 0.000 1.032 329 R CA -0.151 55.892 56.100 -0.095 0.000 0.992 329 R CB 0.173 30.390 30.300 -0.137 0.000 0.959 329 R HN 0.169 nan 8.270 nan 0.000 0.428 330 V N 6.384 126.286 119.914 -0.020 0.000 2.446 330 V HA 0.057 4.230 4.120 0.088 0.000 0.276 330 V C 0.187 176.291 176.094 0.017 0.000 1.030 330 V CA -0.103 62.193 62.300 -0.007 0.000 1.033 330 V CB 1.089 32.913 31.823 0.002 0.000 0.993 330 V HN 0.453 nan 8.190 nan 0.000 0.477 331 V N 5.134 125.055 119.914 0.013 0.000 2.435 331 V HA 0.984 5.157 4.120 0.088 0.000 0.290 331 V C 0.652 176.737 176.094 -0.016 0.000 1.030 331 V CA 0.532 62.866 62.300 0.057 0.000 0.881 331 V CB 1.005 32.880 31.823 0.086 0.000 0.983 331 V HN 1.113 nan 8.190 nan 0.000 0.445 332 G N 3.421 112.239 108.800 0.029 0.000 2.364 332 G HA2 0.148 4.161 3.960 0.088 0.000 0.286 332 G HA3 0.148 4.161 3.960 0.088 0.000 0.286 332 G C -1.010 173.931 174.900 0.068 0.000 1.241 332 G CA -0.797 44.234 45.100 -0.116 0.000 0.887 332 G HN 0.562 nan 8.290 nan 0.000 0.484 333 N N 2.105 120.815 118.700 0.016 0.000 2.414 333 N HA 0.143 4.936 4.740 0.088 0.000 0.268 333 N C -0.706 174.866 175.510 0.104 0.000 1.286 333 N CA -1.180 51.936 53.050 0.111 0.000 0.896 333 N CB 1.512 40.051 38.487 0.087 0.000 1.093 333 N HN 0.139 nan 8.380 nan 0.000 0.480 334 P HA -0.137 nan 4.420 nan 0.000 0.221 334 P C 0.926 178.161 177.300 -0.108 0.000 1.145 334 P CA 1.222 64.277 63.100 -0.075 0.000 0.795 334 P CB -0.045 31.523 31.700 -0.220 0.000 0.775 335 F N -0.195 119.797 119.950 0.070 0.000 2.710 335 F HA 0.063 4.643 4.527 0.089 0.000 0.298 335 F C 1.348 177.166 175.800 0.030 0.000 1.137 335 F CA -0.010 58.009 58.000 0.031 0.000 1.444 335 F CB -0.142 38.828 39.000 -0.050 0.000 1.111 335 F HN -0.118 nan 8.300 nan 0.000 0.580 336 D N 0.256 120.766 120.400 0.183 0.000 2.308 336 D HA -0.012 4.681 4.640 0.088 0.000 0.251 336 D C 1.267 177.636 176.300 0.115 0.000 1.127 336 D CA 0.260 54.331 54.000 0.118 0.000 0.876 336 D CB 1.486 42.331 40.800 0.074 0.000 1.176 336 D HN 0.138 nan 8.370 nan 0.000 0.446 337 S N 3.607 119.370 115.700 0.106 0.000 2.442 337 S HA -0.164 4.359 4.470 0.088 0.000 0.236 337 S C 1.391 176.038 174.600 0.078 0.000 1.007 337 S CA 0.851 59.113 58.200 0.104 0.000 0.965 337 S CB -0.003 63.249 63.200 0.086 0.000 0.773 337 S HN 0.501 nan 8.310 nan 0.000 0.504 338 K N 0.884 121.319 120.400 0.059 0.000 2.365 338 K HA 0.099 4.472 4.320 0.088 0.000 0.197 338 K C 0.132 176.761 176.600 0.048 0.000 1.042 338 K CA 0.482 56.796 56.287 0.045 0.000 0.987 338 K CB -0.180 32.336 32.500 0.026 0.000 0.779 338 K HN 0.290 nan 8.250 nan 0.000 0.484 339 T N 2.048 116.637 114.554 0.058 0.000 2.853 339 T HA 0.014 4.417 4.350 0.088 0.000 0.298 339 T C 0.780 175.523 174.700 0.072 0.000 0.978 339 T CA 0.385 62.522 62.100 0.061 0.000 1.152 339 T CB 0.912 69.821 68.868 0.069 0.000 0.914 339 T HN 0.185 nan 8.240 nan 0.000 0.539 340 E N 1.739 121.983 120.200 0.072 0.000 2.340 340 E HA 0.058 4.461 4.350 0.088 0.000 0.198 340 E C 0.728 177.382 176.600 0.089 0.000 0.961 340 E CA 0.152 56.608 56.400 0.092 0.000 0.905 340 E CB 0.640 30.397 29.700 0.095 0.000 0.884 340 E HN 0.570 nan 8.360 nan 0.000 0.491 341 Q N 0.210 120.059 119.800 0.082 0.000 2.285 341 Q HA 0.432 4.825 4.340 0.088 0.000 0.269 341 Q C -0.613 175.460 176.000 0.122 0.000 1.030 341 Q CA -0.579 55.275 55.803 0.084 0.000 0.788 341 Q CB 1.826 30.621 28.738 0.096 0.000 1.266 341 Q HN 0.122 nan 8.270 nan 0.000 0.438 342 G N 3.023 111.859 108.800 0.060 0.000 2.543 342 G HA2 0.613 4.627 3.960 0.088 0.000 0.267 342 G HA3 0.613 4.627 3.960 0.088 0.000 0.267 342 G C -2.534 172.305 174.900 -0.102 0.000 1.406 342 G CA -0.992 44.142 45.100 0.056 0.000 1.048 342 G HN 0.567 nan 8.290 nan 0.000 0.548 343 P HA 0.224 nan 4.420 nan 0.000 0.278 343 P C -0.870 176.250 177.300 -0.299 0.000 1.266 343 P CA -0.422 62.226 63.100 -0.755 0.000 0.807 343 P CB 1.109 32.070 31.700 -1.232 0.000 1.094 344 Q N -0.090 119.616 119.800 -0.156 0.000 2.382 344 Q HA 0.104 4.497 4.340 0.088 0.000 0.229 344 Q C 1.619 177.513 176.000 -0.176 0.000 1.006 344 Q CA -0.475 55.272 55.803 -0.092 0.000 0.916 344 Q CB 0.184 28.936 28.738 0.023 0.000 1.235 344 Q HN 0.152 nan 8.270 nan 0.000 0.512 345 V N 0.650 120.381 119.914 -0.306 0.000 2.282 345 V HA -0.254 3.920 4.120 0.088 0.000 0.249 345 V C 0.738 176.580 176.094 -0.420 0.000 1.057 345 V CA 2.537 64.572 62.300 -0.442 0.000 1.032 345 V CB -0.471 30.826 31.823 -0.876 0.000 0.645 345 V HN 0.904 nan 8.190 nan 0.000 0.447 346 D N -3.173 116.888 120.400 -0.565 0.000 2.664 346 D HA 0.130 4.824 4.640 0.088 0.000 0.292 346 D C 0.701 176.333 176.300 -1.113 0.000 1.214 346 D CA -0.414 53.148 54.000 -0.730 0.000 0.932 346 D CB 1.033 41.520 40.800 -0.523 0.000 1.420 346 D HN 0.010 nan 8.370 nan 0.000 0.471 347 E N -0.674 118.805 120.200 -1.201 0.000 2.106 347 E HA -0.135 4.268 4.350 0.088 0.000 0.192 347 E C 1.138 177.561 176.600 -0.295 0.000 0.984 347 E CA 1.545 57.452 56.400 -0.823 0.000 0.806 347 E CB -0.016 29.435 29.700 -0.415 0.000 0.750 347 E HN 0.519 nan 8.360 nan 0.000 0.458 348 T N 1.057 115.450 114.554 -0.269 0.000 2.746 348 T HA -0.144 4.259 4.350 0.088 0.000 0.267 348 T C 1.772 176.408 174.700 -0.108 0.000 1.039 348 T CA 1.020 63.032 62.100 -0.147 0.000 1.142 348 T CB -0.094 68.690 68.868 -0.141 0.000 0.866 348 T HN 0.141 nan 8.240 nan 0.000 0.444 349 Q N 0.007 119.707 119.800 -0.167 0.000 2.123 349 Q HA 0.048 4.442 4.340 0.088 0.000 0.199 349 Q C 2.056 178.048 176.000 -0.014 0.000 0.966 349 Q CA 0.887 56.637 55.803 -0.090 0.000 0.845 349 Q CB -0.627 28.008 28.738 -0.171 0.000 0.907 349 Q HN 0.530 nan 8.270 nan 0.000 0.439 350 F N 2.091 121.912 119.950 -0.214 0.000 2.065 350 F HA -0.235 4.345 4.527 0.088 0.000 0.298 350 F C 1.986 177.760 175.800 -0.045 0.000 1.112 350 F CA 1.682 59.611 58.000 -0.118 0.000 1.212 350 F CB 0.012 38.918 39.000 -0.157 0.000 0.975 350 F HN -0.032 nan 8.300 nan 0.000 0.476 351 K N -0.157 120.230 120.400 -0.023 0.000 2.155 351 K HA -0.159 4.214 4.320 0.088 0.000 0.203 351 K C 2.173 178.733 176.600 -0.067 0.000 1.052 351 K CA 1.178 57.410 56.287 -0.091 0.000 0.948 351 K CB -0.198 32.300 32.500 -0.004 0.000 0.728 351 K HN 0.209 nan 8.250 nan 0.000 0.448 352 K N 1.211 121.593 120.400 -0.031 0.000 2.057 352 K HA -0.084 4.289 4.320 0.088 0.000 0.207 352 K C 1.958 178.565 176.600 0.013 0.000 1.049 352 K CA 1.137 57.426 56.287 0.003 0.000 0.931 352 K CB 0.005 32.515 32.500 0.017 0.000 0.714 352 K HN 0.049 nan 8.250 nan 0.000 0.440 353 I N 0.850 121.404 120.570 -0.027 0.000 2.315 353 I HA -0.272 3.951 4.170 0.088 0.000 0.248 353 I C 1.966 178.102 176.117 0.033 0.000 1.117 353 I CA 0.937 62.227 61.300 -0.017 0.000 1.404 353 I CB -0.140 37.838 38.000 -0.036 0.000 1.071 353 I HN 0.153 nan 8.210 nan 0.000 0.419 354 L N 0.328 121.502 121.223 -0.082 0.000 2.056 354 L HA -0.112 4.281 4.340 0.088 0.000 0.207 354 L C 2.681 179.559 176.870 0.013 0.000 1.078 354 L CA 1.531 56.322 54.840 -0.082 0.000 0.749 354 L CB -1.138 40.787 42.059 -0.223 0.000 0.901 354 L HN 0.307 nan 8.230 nan 0.000 0.433 355 G N -1.035 107.779 108.800 0.023 0.000 2.408 355 G HA2 -0.335 3.678 3.960 0.088 0.000 0.217 355 G HA3 -0.335 3.678 3.960 0.088 0.000 0.217 355 G C 1.518 176.472 174.900 0.089 0.000 1.150 355 G CA 0.643 45.769 45.100 0.043 0.000 0.776 355 G HN 0.383 nan 8.290 nan 0.000 0.542 356 Y N 1.174 121.464 120.300 -0.016 0.000 2.181 356 Y HA -0.037 4.566 4.550 0.089 0.000 0.288 356 Y C 2.520 178.423 175.900 0.005 0.000 1.146 356 Y CA 1.318 59.406 58.100 -0.019 0.000 1.164 356 Y CB -0.069 38.383 38.460 -0.014 0.000 0.982 356 Y HN 0.173 nan 8.280 nan 0.000 0.515 357 I N 0.274 121.000 120.570 0.261 0.000 2.286 357 I HA -0.310 3.913 4.170 0.088 0.000 0.248 357 I C 1.942 178.167 176.117 0.180 0.000 1.115 357 I CA 1.721 63.199 61.300 0.296 0.000 1.392 357 I CB -0.491 37.672 38.000 0.272 0.000 1.065 357 I HN 0.281 nan 8.210 nan 0.000 0.418 358 N N 0.133 118.881 118.700 0.081 0.000 2.188 358 N HA -0.138 4.655 4.740 0.088 0.000 0.184 358 N C 1.713 177.208 175.510 -0.025 0.000 1.018 358 N CA 1.558 54.632 53.050 0.040 0.000 0.858 358 N CB 0.033 38.533 38.487 0.022 0.000 0.989 358 N HN 0.172 nan 8.380 nan 0.000 0.426 359 T N -1.165 113.333 114.554 -0.094 0.000 2.788 359 T HA -0.064 4.339 4.350 0.088 0.000 0.268 359 T C 1.807 176.348 174.700 -0.265 0.000 1.044 359 T CA 1.244 63.246 62.100 -0.163 0.000 1.139 359 T CB -0.715 68.040 68.868 -0.189 0.000 0.867 359 T HN 0.410 nan 8.240 nan 0.000 0.454 360 G N 1.799 110.344 108.800 -0.425 0.000 2.418 360 G HA2 -0.201 3.812 3.960 0.088 0.000 0.217 360 G HA3 -0.201 3.812 3.960 0.088 0.000 0.217 360 G C 1.589 176.289 174.900 -0.333 0.000 1.158 360 G CA 0.712 45.378 45.100 -0.723 0.000 0.771 360 G HN 0.448 nan 8.290 nan 0.000 0.545 361 K N -0.058 120.339 120.400 -0.006 0.000 2.025 361 K HA -0.056 4.317 4.320 0.088 0.000 0.207 361 K C 2.644 179.254 176.600 0.017 0.000 1.049 361 K CA 1.318 57.677 56.287 0.119 0.000 0.933 361 K CB -0.204 32.380 32.500 0.141 0.000 0.714 361 K HN 0.223 nan 8.250 nan 0.000 0.438 362 Q N 0.983 120.768 119.800 -0.025 0.000 2.170 362 Q HA -0.133 4.260 4.340 0.088 0.000 0.203 362 Q C 1.179 177.148 176.000 -0.051 0.000 0.976 362 Q CA 1.339 57.122 55.803 -0.033 0.000 0.858 362 Q CB 0.188 28.902 28.738 -0.039 0.000 0.907 362 Q HN 0.319 nan 8.270 nan 0.000 0.433 363 E N -1.470 118.675 120.200 -0.092 0.000 2.502 363 E HA 0.066 4.469 4.350 0.088 0.000 0.194 363 E C 0.602 177.158 176.600 -0.073 0.000 1.062 363 E CA 0.338 56.679 56.400 -0.097 0.000 0.867 363 E CB 0.383 29.994 29.700 -0.150 0.000 0.888 363 E HN 0.480 nan 8.360 nan 0.000 0.510 364 G N 1.015 109.788 108.800 -0.045 0.000 2.157 364 G HA2 -0.288 3.725 3.960 0.088 0.000 0.239 364 G HA3 -0.288 3.725 3.960 0.088 0.000 0.239 364 G C 0.339 175.242 174.900 0.005 0.000 0.982 364 G CA -0.053 45.039 45.100 -0.013 0.000 0.650 364 G HN 0.441 nan 8.290 nan 0.000 0.527 365 A N 0.082 122.891 122.820 -0.019 0.000 2.425 365 A HA 0.613 4.987 4.320 0.088 0.000 0.249 365 A C 0.630 178.348 177.584 0.224 0.000 1.084 365 A CA 0.541 52.604 52.037 0.044 0.000 0.781 365 A CB 0.422 19.316 19.000 -0.178 0.000 1.019 365 A HN 0.531 nan 8.150 nan 0.000 0.490 366 K N 2.398 122.937 120.400 0.232 0.000 2.292 366 K HA 0.265 4.638 4.320 0.088 0.000 0.290 366 K C -0.734 175.983 176.600 0.194 0.000 1.083 366 K CA -0.455 55.946 56.287 0.190 0.000 0.918 366 K CB 0.093 32.674 32.500 0.135 0.000 1.089 366 K HN 0.575 nan 8.250 nan 0.000 0.473 367 L N 6.668 127.951 121.223 0.101 0.000 2.485 367 L HA 0.078 4.471 4.340 0.088 0.000 0.279 367 L C 0.332 177.124 176.870 -0.130 0.000 1.124 367 L CA 0.526 55.249 54.840 -0.195 0.000 0.888 367 L CB 0.339 42.280 42.059 -0.197 0.000 1.217 367 L HN 0.785 nan 8.230 nan 0.000 0.464 368 L N 4.703 125.839 121.223 -0.145 0.000 2.307 368 L HA 0.172 4.565 4.340 0.088 0.000 0.211 368 L C 0.587 177.407 176.870 -0.084 0.000 1.099 368 L CA 0.297 55.093 54.840 -0.074 0.000 0.816 368 L CB -0.234 41.804 42.059 -0.034 0.000 0.952 368 L HN 0.833 nan 8.230 nan 0.000 0.455 369 C N -3.422 115.804 119.300 -0.123 0.000 3.253 369 C HA 0.716 5.229 4.460 0.088 0.000 0.342 369 C C 0.683 175.611 174.990 -0.102 0.000 1.306 369 C CA -0.658 58.306 59.018 -0.089 0.000 1.207 369 C CB 0.820 28.525 27.740 -0.060 0.000 1.479 369 C HN 0.621 nan 8.230 nan 0.000 0.469 370 G N 0.841 109.603 108.800 -0.063 0.000 2.550 370 G HA2 0.343 4.356 3.960 0.088 0.000 0.277 370 G HA3 0.343 4.356 3.960 0.088 0.000 0.277 370 G C 1.387 176.250 174.900 -0.062 0.000 1.190 370 G CA 2.484 47.559 45.100 -0.041 0.000 0.971 370 G HN 3.337 nan 8.290 nan 0.000 0.559 371 G N -2.118 106.652 108.800 -0.050 0.000 2.195 371 G HA2 0.425 4.438 3.960 0.088 0.000 0.224 371 G HA3 0.425 4.438 3.960 0.088 0.000 0.224 371 G C 1.452 176.352 174.900 -0.000 0.000 0.990 371 G CA 1.010 46.081 45.100 -0.048 0.000 0.639 371 G HN 2.584 nan 8.290 nan 0.000 0.514 372 G N -1.033 107.774 108.800 0.011 0.000 2.921 372 G HA2 0.664 4.677 3.960 0.088 0.000 0.291 372 G HA3 0.664 4.677 3.960 0.088 0.000 0.291 372 G C -0.310 174.619 174.900 0.048 0.000 1.370 372 G CA -0.767 44.343 45.100 0.017 0.000 0.847 372 G HN 0.592 nan 8.290 nan 0.000 0.532 373 I N 1.135 121.746 120.570 0.068 0.000 2.692 373 I HA 0.221 4.444 4.170 0.088 0.000 0.284 373 I C 1.409 177.621 176.117 0.158 0.000 1.159 373 I CA 0.078 61.479 61.300 0.169 0.000 1.423 373 I CB 1.684 39.821 38.000 0.228 0.000 1.380 373 I HN 0.554 nan 8.210 nan 0.000 0.580 374 A N 5.186 128.135 122.820 0.214 0.000 2.348 374 A HA 0.678 5.051 4.320 0.088 0.000 0.224 374 A C 0.610 178.224 177.584 0.050 0.000 1.227 374 A CA 0.490 52.604 52.037 0.129 0.000 0.885 374 A CB 0.122 19.213 19.000 0.152 0.000 0.933 374 A HN 0.823 nan 8.150 nan 0.000 0.506 375 A N -0.285 122.596 122.820 0.102 0.000 2.599 375 A HA 0.488 4.861 4.320 0.088 0.000 0.294 375 A C -0.182 177.445 177.584 0.072 0.000 1.055 375 A CA 0.122 52.156 52.037 -0.004 0.000 0.683 375 A CB 0.284 19.145 19.000 -0.232 0.000 1.278 375 A HN 0.154 nan 8.150 nan 0.000 0.412 376 D N 0.297 120.708 120.400 0.018 0.000 2.347 376 D HA -0.014 4.679 4.640 0.088 0.000 0.213 376 D C 0.642 176.943 176.300 0.002 0.000 0.985 376 D CA 0.462 54.480 54.000 0.030 0.000 0.879 376 D CB 0.524 41.330 40.800 0.011 0.000 0.919 376 D HN 0.482 nan 8.370 nan 0.000 0.526 377 R N 0.277 120.768 120.500 -0.015 0.000 2.480 377 R HA 0.469 4.862 4.340 0.088 0.000 0.306 377 R C -0.013 176.294 176.300 0.011 0.000 0.958 377 R CA 0.239 56.312 56.100 -0.045 0.000 0.861 377 R CB 1.543 31.816 30.300 -0.046 0.000 1.171 377 R HN 0.115 nan 8.270 nan 0.000 0.445 378 G N 2.435 111.093 108.800 -0.237 0.000 2.710 378 G HA2 -0.265 3.748 3.960 0.088 0.000 0.668 378 G HA3 -0.265 3.748 3.960 0.088 0.000 0.668 378 G C -0.974 173.456 174.900 -0.783 0.000 1.320 378 G CA -0.491 44.312 45.100 -0.495 0.000 0.860 378 G HN 0.649 nan 8.290 nan 0.000 0.538 379 Y N -0.051 119.845 120.300 -0.673 0.000 2.883 379 Y HA 0.513 5.116 4.550 0.088 0.000 0.385 379 Y C 0.643 176.278 175.900 -0.443 0.000 1.067 379 Y CA -0.778 56.755 58.100 -0.944 0.000 1.682 379 Y CB -0.025 38.011 38.460 -0.706 0.000 1.606 379 Y HN 0.322 nan 8.280 nan 0.000 0.508 380 F N 1.509 121.472 119.950 0.022 0.000 2.410 380 F HA 0.469 5.049 4.527 0.089 0.000 0.348 380 F C 0.184 176.188 175.800 0.341 0.000 1.106 380 F CA -0.826 57.273 58.000 0.164 0.000 1.163 380 F CB 0.658 39.693 39.000 0.057 0.000 1.129 380 F HN 0.009 nan 8.300 nan 0.000 0.516 381 I N 2.529 123.345 120.570 0.410 0.000 2.545 381 I HA 0.236 4.459 4.170 0.088 0.000 0.292 381 I C -0.516 175.724 176.117 0.206 0.000 1.040 381 I CA -0.994 60.476 61.300 0.282 0.000 1.068 381 I CB 2.005 40.126 38.000 0.201 0.000 1.251 381 I HN 0.536 nan 8.210 nan 0.000 0.424 382 Q N 5.787 125.675 119.800 0.147 0.000 2.392 382 Q HA 0.168 4.561 4.340 0.088 0.000 0.262 382 Q C -2.310 173.761 176.000 0.118 0.000 1.003 382 Q CA -1.478 54.386 55.803 0.102 0.000 0.888 382 Q CB 0.109 28.880 28.738 0.055 0.000 1.260 382 Q HN 0.256 nan 8.270 nan 0.000 0.435 383 P HA -0.003 nan 4.420 nan 0.000 0.265 383 P C -1.126 176.279 177.300 0.175 0.000 1.222 383 P CA 0.418 63.613 63.100 0.158 0.000 0.767 383 P CB 0.642 32.226 31.700 -0.193 0.000 0.801 384 T N 2.864 117.583 114.554 0.275 0.000 2.855 384 T HA 0.498 4.901 4.350 0.088 0.000 0.281 384 T C -0.322 174.455 174.700 0.128 0.000 1.007 384 T CA -0.444 61.715 62.100 0.100 0.000 1.009 384 T CB 1.064 69.942 68.868 0.017 0.000 0.983 384 T HN -0.053 nan 8.240 nan 0.000 0.455 385 V N 3.333 123.226 119.914 -0.034 0.000 2.577 385 V HA 0.519 4.693 4.120 0.088 0.000 0.303 385 V C -1.125 174.884 176.094 -0.141 0.000 1.042 385 V CA -0.887 61.421 62.300 0.012 0.000 0.872 385 V CB 1.339 33.203 31.823 0.068 0.000 0.998 385 V HN 0.826 nan 8.190 nan 0.000 0.423 386 F N 2.330 122.315 119.950 0.057 0.000 2.458 386 F HA 0.781 5.361 4.527 0.088 0.000 0.336 386 F C 0.904 176.733 175.800 0.049 0.000 1.114 386 F CA -0.244 57.778 58.000 0.038 0.000 0.987 386 F CB 2.133 41.139 39.000 0.010 0.000 1.130 386 F HN 0.602 nan 8.300 nan 0.000 0.458 387 G N 0.661 109.614 108.800 0.256 0.000 2.509 387 G HA2 0.361 4.374 3.960 0.088 0.000 0.328 387 G HA3 0.361 4.374 3.960 0.088 0.000 0.328 387 G C -0.616 174.424 174.900 0.233 0.000 1.194 387 G CA -0.688 44.550 45.100 0.230 0.000 0.967 387 G HN 0.694 nan 8.290 nan 0.000 0.488 388 D N -1.112 119.462 120.400 0.290 0.000 2.701 388 D HA -0.163 4.530 4.640 0.088 0.000 0.235 388 D C 0.651 176.999 176.300 0.080 0.000 1.155 388 D CA 0.653 54.746 54.000 0.155 0.000 0.649 388 D CB -1.229 39.633 40.800 0.104 0.000 1.050 388 D HN 0.193 nan 8.370 nan 0.000 0.425 389 V N 0.716 120.675 119.914 0.075 0.000 2.715 389 V HA 0.039 4.212 4.120 0.088 0.000 0.299 389 V C 0.853 176.936 176.094 -0.019 0.000 1.054 389 V CA 0.146 62.443 62.300 -0.004 0.000 1.077 389 V CB 1.654 33.454 31.823 -0.039 0.000 0.972 389 V HN 0.060 nan 8.190 nan 0.000 0.484 390 Q N 1.962 121.741 119.800 -0.034 0.000 2.301 390 Q HA 0.347 4.740 4.340 0.088 0.000 0.267 390 Q C 0.396 176.389 176.000 -0.011 0.000 1.035 390 Q CA -0.785 55.013 55.803 -0.009 0.000 0.856 390 Q CB 1.521 30.253 28.738 -0.010 0.000 1.337 390 Q HN 0.657 nan 8.270 nan 0.000 0.450 391 D N 1.291 121.710 120.400 0.032 0.000 2.190 391 D HA -0.133 4.560 4.640 0.088 0.000 0.200 391 D C 1.544 177.851 176.300 0.012 0.000 0.992 391 D CA 1.725 55.752 54.000 0.046 0.000 0.854 391 D CB -0.077 40.775 40.800 0.086 0.000 0.936 391 D HN 0.836 nan 8.370 nan 0.000 0.462 392 G N -0.002 108.797 108.800 -0.001 0.000 2.534 392 G HA2 -0.089 3.924 3.960 0.088 0.000 0.217 392 G HA3 -0.089 3.924 3.960 0.088 0.000 0.217 392 G C 0.815 175.691 174.900 -0.039 0.000 1.128 392 G CA -0.061 45.030 45.100 -0.015 0.000 0.784 392 G HN 0.186 nan 8.290 nan 0.000 0.542 393 M N 0.577 120.141 119.600 -0.062 0.000 2.252 393 M HA 0.113 4.646 4.480 0.088 0.000 0.333 393 M C 1.865 178.095 176.300 -0.117 0.000 1.111 393 M CA -0.056 55.180 55.300 -0.108 0.000 1.140 393 M CB 0.791 33.300 32.600 -0.151 0.000 1.538 393 M HN -0.077 nan 8.290 nan 0.000 0.448 394 T N 2.429 116.893 114.554 -0.150 0.000 2.684 394 T HA -0.114 4.289 4.350 0.088 0.000 0.267 394 T C 1.501 176.104 174.700 -0.161 0.000 1.036 394 T CA 1.708 63.726 62.100 -0.136 0.000 1.148 394 T CB -0.402 68.371 68.868 -0.157 0.000 0.863 394 T HN 0.768 nan 8.240 nan 0.000 0.436 395 I N -0.553 119.810 120.570 -0.346 0.000 3.241 395 I HA 0.177 4.400 4.170 0.088 0.000 0.280 395 I C 1.956 178.013 176.117 -0.099 0.000 1.320 395 I CA 0.778 61.845 61.300 -0.389 0.000 1.413 395 I CB -0.340 37.185 38.000 -0.792 0.000 1.060 395 I HN 0.084 nan 8.210 nan 0.000 0.500 396 A N 0.844 123.607 122.820 -0.095 0.000 2.343 396 A HA 0.269 4.642 4.320 0.088 0.000 0.223 396 A C 2.007 179.587 177.584 -0.008 0.000 1.214 396 A CA -0.131 51.875 52.037 -0.052 0.000 0.900 396 A CB 0.080 19.040 19.000 -0.066 0.000 0.942 396 A HN 0.414 nan 8.150 nan 0.000 0.507 397 K N -0.555 119.844 120.400 -0.002 0.000 2.436 397 K HA 0.161 4.534 4.320 0.088 0.000 0.198 397 K C 0.308 176.921 176.600 0.021 0.000 1.174 397 K CA 0.039 56.334 56.287 0.012 0.000 0.951 397 K CB 0.890 33.393 32.500 0.004 0.000 1.040 397 K HN 0.423 nan 8.250 nan 0.000 0.536 398 E N 2.311 122.541 120.200 0.049 0.000 2.156 398 E HA 0.064 4.467 4.350 0.088 0.000 0.279 398 E C -1.288 175.325 176.600 0.022 0.000 0.965 398 E CA -0.323 56.111 56.400 0.057 0.000 0.789 398 E CB 1.304 31.069 29.700 0.109 0.000 1.098 398 E HN -0.092 nan 8.360 nan 0.000 0.397 399 E N 3.924 124.046 120.200 -0.129 0.000 2.194 399 E HA 0.130 4.533 4.350 0.088 0.000 0.284 399 E C 0.046 176.351 176.600 -0.492 0.000 1.035 399 E CA -0.197 55.980 56.400 -0.371 0.000 0.836 399 E CB 0.643 30.021 29.700 -0.537 0.000 1.070 399 E HN 0.604 nan 8.360 nan 0.000 0.401 400 I N 1.726 121.938 120.570 -0.597 0.000 4.018 400 I HA 0.358 4.581 4.170 0.088 0.000 0.337 400 I C -0.205 175.801 176.117 -0.186 0.000 1.327 400 I CA -0.434 60.589 61.300 -0.461 0.000 1.100 400 I CB -0.623 36.894 38.000 -0.806 0.000 1.025 400 I HN 0.471 nan 8.210 nan 0.000 0.396 401 F N 1.709 121.577 119.950 -0.136 0.000 2.891 401 F HA -0.054 4.526 4.527 0.088 0.000 0.272 401 F C 0.858 176.622 175.800 -0.059 0.000 1.004 401 F CA 0.527 58.495 58.000 -0.053 0.000 0.938 401 F CB -1.691 37.336 39.000 0.046 0.000 0.939 401 F HN 0.473 nan 8.300 nan 0.000 0.833 402 G N -0.071 108.712 108.800 -0.028 0.000 2.725 402 G HA2 0.703 4.716 3.960 0.088 0.000 0.288 402 G HA3 0.703 4.716 3.960 0.088 0.000 0.288 402 G C -2.911 171.957 174.900 -0.053 0.000 1.399 402 G CA -1.258 43.831 45.100 -0.019 0.000 0.859 402 G HN -0.133 nan 8.290 nan 0.000 0.479 403 P HA 0.235 nan 4.420 nan 0.000 0.225 403 P C -0.614 176.730 177.300 0.074 0.000 1.768 403 P CA -0.042 63.108 63.100 0.084 0.000 0.943 403 P CB 0.194 32.089 31.700 0.325 0.000 1.936 404 V N 2.914 122.782 119.914 -0.078 0.000 2.409 404 V HA 0.326 4.499 4.120 0.088 0.000 0.290 404 V C 0.326 176.400 176.094 -0.033 0.000 1.017 404 V CA -0.692 61.650 62.300 0.071 0.000 0.841 404 V CB 1.917 33.914 31.823 0.290 0.000 1.003 404 V HN 0.285 nan 8.190 nan 0.000 0.426 405 M N 4.209 123.781 119.600 -0.046 0.000 2.233 405 M HA 0.557 5.090 4.480 0.088 0.000 0.355 405 M C -0.699 175.668 176.300 0.111 0.000 1.191 405 M CA -0.154 55.107 55.300 -0.064 0.000 1.101 405 M CB 1.239 33.800 32.600 -0.064 0.000 1.592 405 M HN 0.629 nan 8.290 nan 0.000 0.461 406 Q N 5.141 124.972 119.800 0.052 0.000 2.333 406 Q HA 0.589 4.982 4.340 0.088 0.000 0.268 406 Q C -1.369 174.634 176.000 0.004 0.000 1.007 406 Q CA -0.014 55.826 55.803 0.061 0.000 0.810 406 Q CB 1.881 30.615 28.738 -0.006 0.000 1.264 406 Q HN 0.700 nan 8.270 nan 0.000 0.452 407 I N 3.887 124.494 120.570 0.062 0.000 2.362 407 I HA 0.429 4.652 4.170 0.088 0.000 0.289 407 I C -0.973 175.206 176.117 0.105 0.000 0.994 407 I CA -0.950 60.388 61.300 0.063 0.000 1.158 407 I CB 0.914 38.983 38.000 0.115 0.000 1.315 407 I HN 0.325 nan 8.210 nan 0.000 0.451 408 L N 6.236 127.460 121.223 0.001 0.000 2.342 408 L HA 0.537 4.930 4.340 0.088 0.000 0.271 408 L C -0.088 176.942 176.870 0.266 0.000 1.008 408 L CA -0.517 54.345 54.840 0.037 0.000 0.818 408 L CB 1.442 43.328 42.059 -0.288 0.000 1.296 408 L HN 0.478 nan 8.230 nan 0.000 0.427 409 K N 2.095 122.610 120.400 0.191 0.000 2.110 409 K HA 0.710 5.083 4.320 0.088 0.000 0.263 409 K C -1.360 175.412 176.600 0.286 0.000 0.975 409 K CA -0.434 55.922 56.287 0.115 0.000 0.895 409 K CB 1.139 33.390 32.500 -0.416 0.000 1.060 409 K HN 0.563 nan 8.250 nan 0.000 0.448 410 F N 0.744 120.755 119.950 0.102 0.000 2.662 410 F HA 0.425 5.005 4.527 0.089 0.000 0.312 410 F C 0.047 175.875 175.800 0.047 0.000 1.113 410 F CA -0.937 57.118 58.000 0.092 0.000 0.951 410 F CB 1.605 40.689 39.000 0.140 0.000 1.344 410 F HN 0.528 nan 8.300 nan 0.000 0.462 411 K N 0.068 120.514 120.400 0.075 0.000 2.267 411 K HA 0.213 4.586 4.320 0.088 0.000 0.213 411 K C 0.245 176.861 176.600 0.027 0.000 1.060 411 K CA 1.022 57.278 56.287 -0.052 0.000 0.935 411 K CB 0.267 32.770 32.500 0.005 0.000 1.096 411 K HN 0.897 nan 8.250 nan 0.000 0.468 412 T N -1.779 112.889 114.554 0.190 0.000 2.945 412 T HA 0.248 4.651 4.350 0.088 0.000 0.286 412 T C 1.184 176.054 174.700 0.283 0.000 1.025 412 T CA -0.813 61.392 62.100 0.175 0.000 1.039 412 T CB 1.507 70.426 68.868 0.084 0.000 1.068 412 T HN 0.222 nan 8.240 nan 0.000 0.497 413 I N 0.406 121.082 120.570 0.177 0.000 2.315 413 I HA -0.097 4.126 4.170 0.088 0.000 0.248 413 I C 2.049 178.223 176.117 0.095 0.000 1.117 413 I CA 1.495 62.874 61.300 0.133 0.000 1.404 413 I CB -0.039 37.963 38.000 0.002 0.000 1.071 413 I HN 0.752 nan 8.210 nan 0.000 0.419 414 E N 0.699 120.941 120.200 0.070 0.000 2.106 414 E HA -0.274 4.129 4.350 0.088 0.000 0.192 414 E C 1.955 178.586 176.600 0.051 0.000 0.984 414 E CA 1.353 57.813 56.400 0.100 0.000 0.806 414 E CB -0.232 29.509 29.700 0.068 0.000 0.750 414 E HN 0.572 nan 8.360 nan 0.000 0.458 415 E N 0.508 120.735 120.200 0.046 0.000 2.047 415 E HA -0.159 4.244 4.350 0.088 0.000 0.191 415 E C 2.101 178.643 176.600 -0.096 0.000 0.987 415 E CA 1.083 57.493 56.400 0.017 0.000 0.799 415 E CB -0.039 29.712 29.700 0.086 0.000 0.752 415 E HN 0.174 nan 8.360 nan 0.000 0.449 416 V N 0.563 120.356 119.914 -0.201 0.000 2.407 416 V HA -0.200 3.973 4.120 0.088 0.000 0.248 416 V C 2.349 178.155 176.094 -0.480 0.000 1.055 416 V CA 1.475 63.422 62.300 -0.588 0.000 1.049 416 V CB -0.040 31.064 31.823 -1.198 0.000 0.662 416 V HN 0.233 nan 8.190 nan 0.000 0.455 417 V N 0.801 120.569 119.914 -0.244 0.000 2.287 417 V HA -0.215 3.958 4.120 0.088 0.000 0.248 417 V C 2.672 178.660 176.094 -0.176 0.000 1.053 417 V CA 2.357 64.552 62.300 -0.174 0.000 1.027 417 V CB -1.442 30.349 31.823 -0.054 0.000 0.646 417 V HN 0.647 nan 8.190 nan 0.000 0.447 418 G N -0.407 108.312 108.800 -0.134 0.000 2.408 418 G HA2 -0.187 3.826 3.960 0.088 0.000 0.217 418 G HA3 -0.187 3.826 3.960 0.088 0.000 0.217 418 G C 1.703 176.528 174.900 -0.125 0.000 1.150 418 G CA 0.435 45.475 45.100 -0.101 0.000 0.776 418 G HN 0.440 nan 8.290 nan 0.000 0.542 419 R N 0.563 120.943 120.500 -0.200 0.000 2.073 419 R HA 0.112 4.505 4.340 0.088 0.000 0.229 419 R C 2.965 179.125 176.300 -0.232 0.000 1.120 419 R CA 1.044 57.031 56.100 -0.188 0.000 0.967 419 R CB -0.516 29.642 30.300 -0.237 0.000 0.862 419 R HN 0.329 nan 8.270 nan 0.000 0.436 420 A N 2.031 124.582 122.820 -0.447 0.000 1.902 420 A HA -0.157 4.216 4.320 0.088 0.000 0.217 420 A C 1.742 179.257 177.584 -0.116 0.000 1.181 420 A CA 1.418 53.265 52.037 -0.316 0.000 0.623 420 A CB -0.356 18.410 19.000 -0.391 0.000 0.818 420 A HN 0.227 nan 8.150 nan 0.000 0.443 421 N N 0.292 118.918 118.700 -0.124 0.000 2.409 421 N HA -0.068 4.725 4.740 0.088 0.000 0.179 421 N C 0.422 175.911 175.510 -0.036 0.000 1.032 421 N CA 0.433 53.439 53.050 -0.073 0.000 0.898 421 N CB -0.516 37.925 38.487 -0.077 0.000 0.971 421 N HN 0.397 nan 8.380 nan 0.000 0.441 422 N N 1.045 119.726 118.700 -0.032 0.000 2.892 422 N HA 0.028 4.821 4.740 0.088 0.000 0.300 422 N C -1.008 174.512 175.510 0.016 0.000 1.211 422 N CA 0.115 53.162 53.050 -0.005 0.000 1.158 422 N CB -0.260 38.226 38.487 -0.001 0.000 1.455 422 N HN -0.036 nan 8.380 nan 0.000 0.524 427 L N 0.589 121.748 121.223 -0.106 0.000 2.068 427 L HA 0.755 5.148 4.340 0.088 0.000 0.204 427 L C 1.106 177.853 176.870 -0.205 0.000 1.076 427 L CA 2.285 57.028 54.840 -0.162 0.000 0.753 427 L CB 0.029 42.068 42.059 -0.034 0.000 0.910 427 L HN 0.588 nan 8.230 nan 0.000 0.439 428 A N -2.059 120.699 122.820 -0.104 0.000 2.599 428 A HA 0.881 5.254 4.320 0.088 0.000 0.290 428 A C -1.411 176.128 177.584 -0.075 0.000 1.101 428 A CA -0.107 51.818 52.037 -0.187 0.000 0.674 428 A CB 0.875 19.810 19.000 -0.109 0.000 1.277 428 A HN 0.481 nan 8.150 nan 0.000 0.419 429 A N -0.892 121.850 122.820 -0.130 0.000 2.586 429 A HA 1.046 5.419 4.320 0.088 0.000 0.290 429 A C -0.641 177.024 177.584 0.135 0.000 1.086 429 A CA 0.043 52.118 52.037 0.062 0.000 0.665 429 A CB 0.756 19.739 19.000 -0.027 0.000 1.279 429 A HN 2.703 nan 8.150 nan 0.000 0.423 430 A N -0.480 122.529 122.820 0.314 0.000 2.587 430 A HA 0.804 5.177 4.320 0.088 0.000 0.293 430 A C -1.579 176.213 177.584 0.348 0.000 1.087 430 A CA -0.488 51.791 52.037 0.404 0.000 0.692 430 A CB 1.566 21.041 19.000 0.791 0.000 1.291 430 A HN 1.785 nan 8.150 nan 0.000 0.407 431 V N 0.927 120.998 119.914 0.261 0.000 2.623 431 V HA 0.556 4.729 4.120 0.088 0.000 0.304 431 V C -1.655 174.530 176.094 0.153 0.000 1.054 431 V CA -0.274 62.171 62.300 0.242 0.000 0.882 431 V CB 1.579 33.477 31.823 0.124 0.000 1.002 431 V HN 0.716 nan 8.190 nan 0.000 0.424 432 F N 2.733 122.794 119.950 0.184 0.000 2.427 432 F HA 0.800 5.381 4.527 0.090 0.000 0.348 432 F C 0.355 176.263 175.800 0.181 0.000 1.125 432 F CA -0.225 57.894 58.000 0.200 0.000 0.989 432 F CB 2.082 41.204 39.000 0.203 0.000 1.165 432 F HN 0.527 nan 8.300 nan 0.000 0.442 433 T N 1.931 116.629 114.554 0.240 0.000 2.775 433 T HA 0.300 4.704 4.350 0.088 0.000 0.320 433 T C -0.067 174.718 174.700 0.142 0.000 1.597 433 T CA -0.678 61.536 62.100 0.190 0.000 1.022 433 T CB 1.522 70.481 68.868 0.152 0.000 1.485 433 T HN 0.654 nan 8.240 nan 0.000 0.494 434 K N 0.537 121.009 120.400 0.121 0.000 2.355 434 K HA 0.202 4.576 4.320 0.088 0.000 0.198 434 K C -0.379 176.261 176.600 0.066 0.000 1.039 434 K CA -0.141 56.199 56.287 0.089 0.000 1.075 434 K CB 0.357 32.907 32.500 0.084 0.000 0.870 434 K HN 0.482 nan 8.250 nan 0.000 0.540 435 D N 1.113 121.556 120.400 0.070 0.000 2.295 435 D HA 0.026 4.719 4.640 0.088 0.000 0.248 435 D C 0.865 177.197 176.300 0.053 0.000 1.154 435 D CA -0.268 53.765 54.000 0.055 0.000 0.857 435 D CB 1.130 41.961 40.800 0.052 0.000 1.117 435 D HN -0.159 nan 8.370 nan 0.000 0.468 436 L N 4.165 125.413 121.223 0.042 0.000 1.990 436 L HA -0.165 4.228 4.340 0.088 0.000 0.213 436 L C 1.253 178.152 176.870 0.049 0.000 1.072 436 L CA 2.015 56.880 54.840 0.040 0.000 0.755 436 L CB -0.447 41.631 42.059 0.032 0.000 0.889 436 L HN 0.496 nan 8.230 nan 0.000 0.432 437 D N -0.454 119.974 120.400 0.046 0.000 2.144 437 D HA -0.174 4.519 4.640 0.088 0.000 0.199 437 D C 2.211 178.562 176.300 0.085 0.000 0.984 437 D CA 1.329 55.364 54.000 0.057 0.000 0.834 437 D CB -0.084 40.736 40.800 0.034 0.000 0.955 437 D HN 0.401 nan 8.370 nan 0.000 0.465 438 K N 0.461 120.902 120.400 0.067 0.000 2.057 438 K HA -0.029 4.344 4.320 0.088 0.000 0.207 438 K C 2.123 178.804 176.600 0.135 0.000 1.049 438 K CA 1.089 57.431 56.287 0.091 0.000 0.931 438 K CB -0.078 32.466 32.500 0.074 0.000 0.714 438 K HN 0.035 nan 8.250 nan 0.000 0.440 439 A N 2.158 125.037 122.820 0.097 0.000 1.858 439 A HA -0.207 4.166 4.320 0.088 0.000 0.216 439 A C 1.831 179.458 177.584 0.071 0.000 1.190 439 A CA 1.773 53.856 52.037 0.077 0.000 0.617 439 A CB -0.526 18.505 19.000 0.052 0.000 0.827 439 A HN 0.232 nan 8.150 nan 0.000 0.443 440 N N -1.606 117.139 118.700 0.075 0.000 2.188 440 N HA -0.144 4.649 4.740 0.088 0.000 0.184 440 N C 1.572 177.129 175.510 0.079 0.000 1.018 440 N CA 1.595 54.681 53.050 0.060 0.000 0.858 440 N CB -0.608 37.912 38.487 0.055 0.000 0.989 440 N HN 0.696 nan 8.380 nan 0.000 0.426 441 Y N 1.552 121.851 120.300 -0.001 0.000 2.114 441 Y HA -0.068 4.536 4.550 0.089 0.000 0.284 441 Y C 2.203 178.092 175.900 -0.017 0.000 1.143 441 Y CA 1.390 59.487 58.100 -0.005 0.000 1.135 441 Y CB -0.392 38.070 38.460 0.003 0.000 0.980 441 Y HN -0.057 nan 8.280 nan 0.000 0.499 442 L N -0.194 121.118 121.223 0.148 0.000 2.056 442 L HA -0.203 4.190 4.340 0.088 0.000 0.207 442 L C 2.760 179.589 176.870 -0.070 0.000 1.078 442 L CA 1.537 56.393 54.840 0.027 0.000 0.749 442 L CB -0.771 41.349 42.059 0.102 0.000 0.901 442 L HN 0.397 nan 8.230 nan 0.000 0.433 443 S N -1.001 114.672 115.700 -0.045 0.000 2.399 443 S HA -0.289 4.234 4.470 0.088 0.000 0.231 443 S C 1.890 176.424 174.600 -0.110 0.000 1.022 443 S CA 1.363 59.517 58.200 -0.078 0.000 0.983 443 S CB -0.311 62.856 63.200 -0.055 0.000 0.803 443 S HN 0.514 nan 8.310 nan 0.000 0.480 444 Q N 0.882 120.610 119.800 -0.121 0.000 2.123 444 Q HA 0.177 4.570 4.340 0.088 0.000 0.196 444 Q C 2.255 178.150 176.000 -0.174 0.000 0.958 444 Q CA 0.919 56.642 55.803 -0.132 0.000 0.841 444 Q CB -0.411 28.254 28.738 -0.122 0.000 0.915 444 Q HN 0.695 nan 8.270 nan 0.000 0.455 445 A N 0.698 123.356 122.820 -0.270 0.000 1.968 445 A HA 0.069 4.442 4.320 0.088 0.000 0.217 445 A C 0.935 178.406 177.584 -0.189 0.000 1.169 445 A CA 0.199 52.067 52.037 -0.282 0.000 0.638 445 A CB -0.354 18.357 19.000 -0.482 0.000 0.812 445 A HN 0.357 nan 8.150 nan 0.000 0.446 446 L N 1.031 122.149 121.223 -0.176 0.000 2.462 446 L HA 0.053 4.446 4.340 0.088 0.000 0.272 446 L C 0.088 176.849 176.870 -0.182 0.000 1.166 446 L CA -0.091 54.651 54.840 -0.164 0.000 0.880 446 L CB 0.454 42.420 42.059 -0.155 0.000 1.142 446 L HN 0.394 nan 8.230 nan 0.000 0.473 447 Q N 3.828 123.531 119.800 -0.162 0.000 2.681 447 Q HA 0.523 4.916 4.340 0.088 0.000 0.222 447 Q C -0.398 175.337 176.000 -0.443 0.000 1.258 447 Q CA -0.275 55.425 55.803 -0.171 0.000 1.014 447 Q CB 0.873 29.621 28.738 0.016 0.000 1.384 447 Q HN 0.709 nan 8.270 nan 0.000 0.570 448 A N 0.071 122.419 122.820 -0.786 0.000 2.572 448 A HA 0.677 5.050 4.320 0.088 0.000 0.295 448 A C 0.815 177.750 177.584 -1.083 0.000 1.072 448 A CA -0.402 51.149 52.037 -0.809 0.000 0.691 448 A CB 1.156 19.897 19.000 -0.433 0.000 1.291 448 A HN 0.568 nan 8.150 nan 0.000 0.404 449 G N -0.148 108.169 108.800 -0.804 0.000 2.422 449 G HA2 0.299 4.312 3.960 0.088 0.000 0.218 449 G HA3 0.299 4.312 3.960 0.088 0.000 0.218 449 G C 0.484 175.132 174.900 -0.420 0.000 1.140 449 G CA 1.672 46.470 45.100 -0.503 0.000 0.775 449 G HN 0.855 nan 8.290 nan 0.000 0.545 450 T N -0.364 113.894 114.554 -0.494 0.000 2.921 450 T HA 0.514 4.917 4.350 0.088 0.000 0.297 450 T C -1.215 173.028 174.700 -0.761 0.000 1.013 450 T CA -0.392 61.343 62.100 -0.609 0.000 0.990 450 T CB 2.772 71.228 68.868 -0.686 0.000 1.023 450 T HN -0.111 nan 8.240 nan 0.000 0.447 451 V N 3.798 123.313 119.914 -0.664 0.000 2.443 451 V HA 0.435 4.608 4.120 0.088 0.000 0.293 451 V C -0.773 175.053 176.094 -0.447 0.000 1.021 451 V CA -0.994 61.013 62.300 -0.489 0.000 0.848 451 V CB 1.327 32.983 31.823 -0.278 0.000 0.998 451 V HN 0.771 nan 8.190 nan 0.000 0.424 452 W N 3.592 124.797 121.300 -0.159 0.000 2.376 452 W HA 0.632 5.346 4.660 0.090 0.000 0.322 452 W C -0.503 175.931 176.519 -0.142 0.000 1.160 452 W CA -0.703 56.545 57.345 -0.162 0.000 1.218 452 W CB 1.836 31.168 29.460 -0.214 0.000 1.205 452 W HN 0.252 nan 8.180 nan 0.000 0.559 453 V N 4.753 124.707 119.914 0.067 0.000 2.376 453 V HA 0.118 4.291 4.120 0.088 0.000 0.287 453 V C 0.104 176.085 176.094 -0.188 0.000 1.015 453 V CA -0.905 61.352 62.300 -0.071 0.000 0.834 453 V CB 0.969 32.779 31.823 -0.023 0.000 1.001 453 V HN 0.678 nan 8.190 nan 0.000 0.428 454 N N 2.162 120.498 118.700 -0.606 0.000 2.747 454 N HA -0.172 4.621 4.740 0.088 0.000 0.249 454 N C -0.267 175.101 175.510 -0.238 0.000 1.107 454 N CA 1.270 53.901 53.050 -0.699 0.000 0.707 454 N CB -1.183 37.282 38.487 -0.037 0.000 1.054 454 N HN 1.035 nan 8.380 nan 0.000 0.555 455 C N -4.085 115.020 119.300 -0.326 0.000 3.295 455 C HA 0.811 5.325 4.460 0.088 0.000 0.341 455 C C -1.068 173.970 174.990 0.080 0.000 1.418 455 C CA -1.335 57.718 59.018 0.059 0.000 1.240 455 C CB 1.807 29.584 27.740 0.060 0.000 1.562 455 C HN 0.271 nan 8.230 nan 0.000 0.457 456 Y N -0.145 119.968 120.300 -0.313 0.000 2.592 456 Y HA 0.465 5.070 4.550 0.091 0.000 0.334 456 Y C -0.303 174.956 175.900 -1.068 0.000 1.136 456 Y CA 0.363 58.028 58.100 -0.726 0.000 1.042 456 Y CB 1.368 39.739 38.460 -0.148 0.000 1.325 456 Y HN 1.019 nan 8.280 nan 0.000 0.457 457 D N 1.743 120.901 120.400 -2.071 0.000 2.811 457 D HA -0.137 4.556 4.640 0.088 0.000 0.231 457 D C -0.937 174.880 176.300 -0.806 0.000 1.157 457 D CA 1.003 54.298 54.000 -1.175 0.000 0.716 457 D CB -1.100 39.587 40.800 -0.188 0.000 1.077 457 D HN 0.157 nan 8.370 nan 0.000 0.428 458 V N 1.341 120.632 119.914 -1.037 0.000 2.320 458 V HA 0.330 4.503 4.120 0.088 0.000 0.265 458 V C 0.476 176.510 176.094 -0.100 0.000 1.048 458 V CA -0.284 61.827 62.300 -0.316 0.000 0.865 458 V CB -0.089 31.631 31.823 -0.172 0.000 1.043 458 V HN -0.022 nan 8.190 nan 0.000 0.474 459 F N 2.161 122.158 119.950 0.079 0.000 2.507 459 F HA 0.853 5.432 4.527 0.086 0.000 0.327 459 F C 0.834 176.648 175.800 0.022 0.000 1.068 459 F CA -0.583 57.461 58.000 0.074 0.000 0.965 459 F CB 2.034 41.059 39.000 0.042 0.000 1.192 459 F HN 0.492 nan 8.300 nan 0.000 0.476 460 G N -0.314 108.590 108.800 0.172 0.000 2.571 460 G HA2 0.524 4.537 3.960 0.088 0.000 0.304 460 G HA3 0.524 4.537 3.960 0.088 0.000 0.304 460 G C 0.068 174.908 174.900 -0.102 0.000 1.314 460 G CA -0.419 44.693 45.100 0.021 0.000 0.975 460 G HN 0.867 nan 8.290 nan 0.000 0.485 461 A N 0.788 123.478 122.820 -0.218 0.000 2.019 461 A HA -0.065 4.308 4.320 0.088 0.000 0.219 461 A C 2.125 179.214 177.584 -0.826 0.000 1.164 461 A CA 1.989 53.776 52.037 -0.418 0.000 0.644 461 A CB -0.142 18.622 19.000 -0.394 0.000 0.805 461 A HN 0.624 nan 8.150 nan 0.000 0.449 462 Q N -0.316 119.011 119.800 -0.787 0.000 2.424 462 Q HA 0.149 4.542 4.340 0.088 0.000 0.204 462 Q C -0.045 175.882 176.000 -0.122 0.000 0.933 462 Q CA 0.474 55.924 55.803 -0.588 0.000 0.929 462 Q CB -0.437 28.079 28.738 -0.371 0.000 1.037 462 Q HN 0.370 nan 8.270 nan 0.000 0.511 463 S N 3.610 119.258 115.700 -0.087 0.000 2.438 463 S HA 0.458 4.981 4.470 0.088 0.000 0.293 463 S C -2.399 172.226 174.600 0.041 0.000 1.141 463 S CA -1.056 57.156 58.200 0.020 0.000 1.080 463 S CB 1.341 64.563 63.200 0.036 0.000 0.978 463 S HN 0.117 nan 8.310 nan 0.000 0.479 464 P HA 0.232 nan 4.420 nan 0.000 0.268 464 P C -0.950 176.409 177.300 0.099 0.000 1.208 464 P CA -0.142 62.986 63.100 0.046 0.000 0.777 464 P CB 0.288 31.926 31.700 -0.103 0.000 0.875 465 F N 1.904 121.791 119.950 -0.104 0.000 2.730 465 F HA 0.665 5.243 4.527 0.086 0.000 0.335 465 F C -0.233 175.546 175.800 -0.035 0.000 1.212 465 F CA 0.060 58.029 58.000 -0.051 0.000 1.016 465 F CB 1.207 40.213 39.000 0.010 0.000 1.290 465 F HN 0.460 nan 8.300 nan 0.000 0.495 466 G N 2.176 110.631 108.800 -0.575 0.000 2.606 466 G HA2 0.588 4.601 3.960 0.088 0.000 0.300 466 G HA3 0.588 4.601 3.960 0.088 0.000 0.300 466 G C -1.386 173.282 174.900 -0.386 0.000 1.360 466 G CA -0.325 44.511 45.100 -0.441 0.000 0.783 466 G HN 0.953 nan 8.290 nan 0.000 0.484 467 G N -1.808 106.880 108.800 -0.186 0.000 2.644 467 G HA2 0.618 4.631 3.960 0.088 0.000 0.307 467 G HA3 0.618 4.631 3.960 0.088 0.000 0.307 467 G C -1.474 173.535 174.900 0.182 0.000 1.250 467 G CA -0.538 44.523 45.100 -0.064 0.000 0.996 467 G HN 0.358 nan 8.290 nan 0.000 0.489 478 G N 0.386 109.264 108.800 0.129 0.000 2.692 478 G HA2 -0.290 3.723 3.960 0.088 0.000 0.248 478 G HA3 -0.290 3.723 3.960 0.088 0.000 0.248 478 G C 0.401 175.444 174.900 0.239 0.000 1.340 478 G CA 0.829 46.079 45.100 0.250 0.000 0.896 478 G HN 0.993 nan 8.290 nan 0.000 0.570 479 E N -1.041 119.218 120.200 0.097 0.000 2.204 479 E HA -0.087 4.316 4.350 0.088 0.000 0.194 479 E C 2.143 178.504 176.600 -0.398 0.000 0.989 479 E CA 1.594 57.725 56.400 -0.448 0.000 0.824 479 E CB -0.141 29.305 29.700 -0.424 0.000 0.756 479 E HN 0.635 nan 8.360 nan 0.000 0.477 480 Y N -0.220 120.021 120.300 -0.098 0.000 2.274 480 Y HA -0.075 4.551 4.550 0.126 0.000 0.290 480 Y C 2.448 178.298 175.900 -0.083 0.000 1.145 480 Y CA 1.032 59.087 58.100 -0.074 0.000 1.203 480 Y CB -0.604 37.841 38.460 -0.025 0.000 0.984 480 Y HN 0.161 nan 8.280 nan 0.000 0.533 481 G N -0.023 108.844 108.800 0.111 0.000 2.470 481 G HA2 -0.191 3.822 3.960 0.088 0.000 0.220 481 G HA3 -0.191 3.822 3.960 0.088 0.000 0.220 481 G C 1.545 176.461 174.900 0.027 0.000 1.121 481 G CA 0.826 45.984 45.100 0.097 0.000 0.766 481 G HN 0.383 nan 8.290 nan 0.000 0.553 482 L N -0.383 120.722 121.223 -0.197 0.000 2.156 482 L HA -0.054 4.339 4.340 0.088 0.000 0.208 482 L C 3.070 179.782 176.870 -0.262 0.000 1.095 482 L CA 0.736 55.338 54.840 -0.398 0.000 0.770 482 L CB -0.464 40.925 42.059 -1.117 0.000 0.914 482 L HN 0.269 nan 8.230 nan 0.000 0.439 483 Q N 0.355 120.051 119.800 -0.174 0.000 2.112 483 Q HA -0.226 4.167 4.340 0.088 0.000 0.206 483 Q C 2.381 178.349 176.000 -0.054 0.000 0.987 483 Q CA 1.783 57.565 55.803 -0.036 0.000 0.858 483 Q CB -0.359 28.383 28.738 0.007 0.000 0.905 483 Q HN 0.566 nan 8.270 nan 0.000 0.420 484 A N -0.246 122.520 122.820 -0.090 0.000 2.121 484 A HA -0.122 4.251 4.320 0.088 0.000 0.218 484 A C 0.970 178.336 177.584 -0.364 0.000 1.154 484 A CA 0.876 52.779 52.037 -0.223 0.000 0.679 484 A CB -0.287 18.539 19.000 -0.291 0.000 0.795 484 A HN 0.415 nan 8.150 nan 0.000 0.458 485 Y N -0.656 119.601 120.300 -0.071 0.000 2.555 485 Y HA 0.239 4.839 4.550 0.084 0.000 0.259 485 Y C 0.455 176.346 175.900 -0.015 0.000 1.179 485 Y CA 0.114 58.182 58.100 -0.053 0.000 1.230 485 Y CB 0.603 39.018 38.460 -0.075 0.000 1.146 485 Y HN 0.076 nan 8.280 nan 0.000 0.526 486 T N 0.383 114.984 114.554 0.079 0.000 2.907 486 T HA 0.366 4.769 4.350 0.088 0.000 0.292 486 T C -0.934 173.784 174.700 0.029 0.000 1.043 486 T CA -0.907 61.249 62.100 0.093 0.000 1.003 486 T CB 2.194 71.151 68.868 0.148 0.000 1.084 486 T HN -0.116 nan 8.240 nan 0.000 0.483 487 K N 1.698 122.131 120.400 0.055 0.000 2.207 487 K HA 0.707 5.080 4.320 0.088 0.000 0.255 487 K C -1.204 175.430 176.600 0.056 0.000 0.941 487 K CA -0.684 55.626 56.287 0.039 0.000 0.825 487 K CB 1.622 34.160 32.500 0.063 0.000 1.119 487 K HN 0.300 nan 8.250 nan 0.000 0.430 488 V N 4.008 123.945 119.914 0.039 0.000 2.394 488 V HA 0.299 4.472 4.120 0.088 0.000 0.282 488 V C -0.206 175.915 176.094 0.045 0.000 1.031 488 V CA -0.658 61.693 62.300 0.084 0.000 0.881 488 V CB 1.298 33.159 31.823 0.064 0.000 0.982 488 V HN 0.654 nan 8.190 nan 0.000 0.451 489 K N 3.054 123.480 120.400 0.043 0.000 2.244 489 K HA 0.571 4.944 4.320 0.088 0.000 0.260 489 K C -0.710 175.845 176.600 -0.075 0.000 0.951 489 K CA -0.335 55.944 56.287 -0.014 0.000 0.826 489 K CB 1.617 34.113 32.500 -0.007 0.000 1.108 489 K HN 0.699 nan 8.250 nan 0.000 0.433 490 T N 2.899 117.378 114.554 -0.125 0.000 2.794 490 T HA 0.345 4.748 4.350 0.088 0.000 0.280 490 T C -0.866 173.642 174.700 -0.320 0.000 0.987 490 T CA -0.559 61.412 62.100 -0.216 0.000 0.993 490 T CB 1.332 70.101 68.868 -0.165 0.000 0.939 490 T HN 0.303 nan 8.240 nan 0.000 0.449 491 V N 3.595 123.157 119.914 -0.587 0.000 2.487 491 V HA 0.539 4.712 4.120 0.088 0.000 0.298 491 V C -0.007 175.702 176.094 -0.640 0.000 1.028 491 V CA -0.691 61.215 62.300 -0.658 0.000 0.860 491 V CB 1.977 33.204 31.823 -0.993 0.000 0.991 491 V HN 0.961 nan 8.190 nan 0.000 0.427 492 T N 4.365 118.711 114.554 -0.347 0.000 2.864 492 T HA 0.527 4.930 4.350 0.088 0.000 0.299 492 T C -0.508 174.159 174.700 -0.054 0.000 1.011 492 T CA -0.331 61.639 62.100 -0.217 0.000 0.975 492 T CB 1.444 70.179 68.868 -0.223 0.000 0.962 492 T HN 0.332 nan 8.240 nan 0.000 0.448 493 V N 4.168 124.124 119.914 0.069 0.000 2.398 493 V HA 0.444 4.617 4.120 0.088 0.000 0.286 493 V C 0.422 176.710 176.094 0.324 0.000 1.026 493 V CA -1.077 61.337 62.300 0.190 0.000 0.868 493 V CB 1.665 33.628 31.823 0.233 0.000 0.982 493 V HN 0.722 nan 8.190 nan 0.000 0.443 494 K N 4.402 124.974 120.400 0.288 0.000 2.379 494 K HA 0.479 4.852 4.320 0.088 0.000 0.284 494 K C -0.488 176.141 176.600 0.048 0.000 1.044 494 K CA -0.243 56.140 56.287 0.160 0.000 0.974 494 K CB 1.116 33.692 32.500 0.127 0.000 0.962 494 K HN 0.656 nan 8.250 nan 0.000 0.474 495 V N 1.974 121.856 119.914 -0.052 0.000 2.919 495 V HA 0.423 4.596 4.120 0.088 0.000 0.316 495 V C -2.119 173.923 176.094 -0.087 0.000 1.077 495 V CA -1.965 60.320 62.300 -0.025 0.000 0.977 495 V CB 1.278 33.110 31.823 0.015 0.000 1.039 495 V HN 0.681 nan 8.190 nan 0.000 0.441 496 P HA -0.086 nan 4.420 nan 0.000 0.213 496 P C 0.004 177.257 177.300 -0.079 0.000 1.170 496 P CA 1.346 64.409 63.100 -0.062 0.000 0.902 496 P CB 0.128 31.803 31.700 -0.041 0.000 0.789 497 Q N -1.015 118.743 119.800 -0.069 0.000 2.334 497 Q HA 0.182 4.575 4.340 0.088 0.000 0.249 497 Q C -0.995 174.970 176.000 -0.058 0.000 0.909 497 Q CA -0.726 55.035 55.803 -0.069 0.000 0.823 497 Q CB 1.205 29.913 28.738 -0.051 0.000 1.353 497 Q HN -0.147 nan 8.270 nan 0.000 0.433 498 K N 3.445 123.809 120.400 -0.060 0.000 2.326 498 K HA 0.258 4.631 4.320 0.088 0.000 0.275 498 K C -0.948 175.638 176.600 -0.023 0.000 1.018 498 K CA 0.117 56.385 56.287 -0.031 0.000 0.962 498 K CB 0.634 33.128 32.500 -0.010 0.000 0.953 498 K HN 0.626 nan 8.250 nan 0.000 0.475 499 N N 1.283 119.971 118.700 -0.019 0.000 2.264 499 N HA 0.082 4.875 4.740 0.088 0.000 0.288 499 N C -0.855 174.648 175.510 -0.011 0.000 1.094 499 N CA -0.469 52.571 53.050 -0.017 0.000 0.817 499 N CB 2.045 40.516 38.487 -0.026 0.000 1.604 499 N HN 0.763 nan 8.380 nan 0.000 0.473 500 S N 0.000 115.697 115.700 -0.005 0.000 2.498 500 S HA 0.000 4.523 4.470 0.088 0.000 0.327 500 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 500 S CB 0.000 63.201 63.200 0.002 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517