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 1hdg_1_O DATA FIRST_RESID 1 DATA SEQUENCE ARVAINGFGR IGRLVYRYER KNPDIEVVAI NDLTXDTKTL AHLLKYDSVH DATA SEQUENCE KKFPGKVEYT ENSLIVDGKE IKVFAEPDPS KLPWKDLGVD FVIESTGVFR DATA SEQUENCE NREKAELHLQ AGAKKVIITA PKGEDITVVI GCNEDQLKPE HTIISCASCT DATA SEQUENCE TNSIAPIVKV LHEKFGIVSG MLTTVHSYTN DQRVLDLPXH KDLRRARAAA DATA SEQUENCE VNIIPTTTGA AKAVALVVPE VKGKLDGMAI RVPTPDGSIT DLTVLVEKET DATA SEQUENCE TVEEVNAVMK EATEGRLKGI IGYNDEPIVS SDIIGTTFSG IFDATITNVI DATA SEQUENCE GGKLVKVASW YDNEYGYSNR VVDTLELLLK M 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.536 177.584 -0.079 0.000 1.274 1 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 R N 0.765 121.168 120.500 -0.162 0.000 2.254 2 R HA 0.626 4.966 4.340 -0.000 0.000 0.318 2 R C -0.676 175.530 176.300 -0.158 0.000 1.031 2 R CA -0.440 55.593 56.100 -0.112 0.000 0.905 2 R CB 1.628 31.873 30.300 -0.092 0.000 1.050 2 R HN 0.478 nan 8.270 nan 0.000 0.456 3 V N 1.453 121.326 119.914 -0.067 0.000 2.769 3 V HA 0.798 4.918 4.120 -0.000 0.000 0.312 3 V C -0.322 175.712 176.094 -0.100 0.000 1.061 3 V CA -0.985 61.278 62.300 -0.061 0.000 0.931 3 V CB 1.928 33.785 31.823 0.057 0.000 1.010 3 V HN 0.904 nan 8.190 nan 0.000 0.433 4 A N 3.706 126.396 122.820 -0.216 0.000 2.435 4 A HA 0.920 5.240 4.320 -0.000 0.000 0.304 4 A C -1.104 176.395 177.584 -0.143 0.000 1.064 4 A CA -0.561 51.320 52.037 -0.260 0.000 0.727 4 A CB 1.255 19.781 19.000 -0.790 0.000 1.284 4 A HN 0.747 nan 8.150 nan 0.000 0.415 5 I N 1.937 122.512 120.570 0.009 0.000 2.362 5 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 5 I C -0.356 175.868 176.117 0.178 0.000 0.994 5 I CA -0.477 60.888 61.300 0.108 0.000 1.158 5 I CB 1.752 39.890 38.000 0.230 0.000 1.315 5 I HN 0.666 nan 8.210 nan 0.000 0.451 6 N N 5.066 123.878 118.700 0.187 0.000 2.485 6 N HA 0.573 5.313 4.740 -0.000 0.000 0.243 6 N C -0.247 175.433 175.510 0.284 0.000 0.987 6 N CA 0.104 53.336 53.050 0.303 0.000 0.940 6 N CB 1.056 39.779 38.487 0.393 0.000 1.122 6 N HN 0.817 nan 8.380 nan 0.000 0.509 7 G N 3.026 111.997 108.800 0.285 0.000 2.721 7 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.462 7 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.462 7 G C -0.691 174.386 174.900 0.295 0.000 1.062 7 G CA -0.824 44.426 45.100 0.250 0.000 1.233 7 G HN 0.477 nan 8.290 nan 0.000 0.545 8 F N 3.327 123.331 119.950 0.091 0.000 2.733 8 F HA 0.504 5.031 4.527 0.000 0.000 0.344 8 F C 1.233 177.072 175.800 0.065 0.000 1.179 8 F CA 0.018 58.057 58.000 0.065 0.000 1.316 8 F CB -0.139 38.877 39.000 0.027 0.000 1.577 8 F HN 0.565 nan 8.300 nan 0.000 0.591 9 G N 1.146 109.985 108.800 0.065 0.000 2.773 9 G HA2 0.136 4.096 3.960 -0.000 0.000 0.186 9 G HA3 0.136 4.096 3.960 -0.000 0.000 0.186 9 G C 1.160 176.038 174.900 -0.036 0.000 1.411 9 G CA -0.345 44.769 45.100 0.023 0.000 1.054 9 G HN 0.123 nan 8.290 nan 0.000 0.579 10 R N -0.669 119.845 120.500 0.023 0.000 2.080 10 R HA -0.055 4.285 4.340 -0.000 0.000 0.236 10 R C 2.438 178.764 176.300 0.044 0.000 1.137 10 R CA 0.914 57.040 56.100 0.044 0.000 0.943 10 R CB -1.030 29.324 30.300 0.090 0.000 0.846 10 R HN 0.383 nan 8.270 nan 0.000 0.431 11 I N 0.046 120.660 120.570 0.074 0.000 2.233 11 I HA -0.086 4.084 4.170 -0.000 0.000 0.243 11 I C 2.463 178.624 176.117 0.074 0.000 1.093 11 I CA 1.481 62.844 61.300 0.106 0.000 1.380 11 I CB -1.887 36.211 38.000 0.163 0.000 1.067 11 I HN 0.221 nan 8.210 nan 0.000 0.413 12 G N 0.489 109.328 108.800 0.066 0.000 2.476 12 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 12 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 12 G C 1.992 176.859 174.900 -0.055 0.000 1.164 12 G CA 0.853 46.011 45.100 0.096 0.000 0.768 12 G HN 0.268 nan 8.290 nan 0.000 0.560 13 R N -1.053 119.227 120.500 -0.367 0.000 2.092 13 R HA 0.079 4.419 4.340 -0.000 0.000 0.231 13 R C 2.456 178.678 176.300 -0.130 0.000 1.119 13 R CA 0.625 56.353 56.100 -0.619 0.000 0.970 13 R CB -0.283 29.635 30.300 -0.636 0.000 0.864 13 R HN 0.271 nan 8.270 nan 0.000 0.440 14 L N -0.322 120.883 121.223 -0.029 0.000 2.072 14 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 14 L C 2.133 179.036 176.870 0.056 0.000 1.079 14 L CA 1.308 56.176 54.840 0.048 0.000 0.752 14 L CB -0.674 41.416 42.059 0.051 0.000 0.906 14 L HN 0.003 nan 8.230 nan 0.000 0.436 15 V N -1.162 118.789 119.914 0.060 0.000 2.287 15 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 15 V C 2.315 178.476 176.094 0.111 0.000 1.053 15 V CA 1.990 64.325 62.300 0.059 0.000 1.027 15 V CB -0.714 31.161 31.823 0.087 0.000 0.646 15 V HN 0.485 nan 8.190 nan 0.000 0.447 16 Y N 1.500 121.872 120.300 0.120 0.000 2.181 16 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 16 Y C 1.981 178.030 175.900 0.249 0.000 1.146 16 Y CA 1.573 59.793 58.100 0.201 0.000 1.164 16 Y CB -0.247 38.404 38.460 0.317 0.000 0.982 16 Y HN 0.119 nan 8.280 nan 0.000 0.515 17 R N 0.570 121.145 120.500 0.124 0.000 3.416 17 R HA -0.129 4.211 4.340 -0.000 0.000 0.188 17 R C -0.035 176.346 176.300 0.136 0.000 1.727 17 R CA 0.941 57.182 56.100 0.234 0.000 1.165 17 R CB -1.424 29.069 30.300 0.321 0.000 1.277 17 R HN 0.663 nan 8.270 nan 0.000 0.679 18 Y N -0.316 119.819 120.300 -0.274 0.000 3.021 18 Y HA -0.483 4.067 4.550 -0.000 0.000 0.469 18 Y C 0.367 176.195 175.900 -0.119 0.000 1.266 18 Y CA 2.464 60.444 58.100 -0.201 0.000 2.486 18 Y CB -1.076 37.262 38.460 -0.203 0.000 0.892 18 Y HN 0.615 nan 8.280 nan 0.000 0.506 19 E N 0.478 120.664 120.200 -0.023 0.000 2.072 19 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 19 E C 1.872 178.387 176.600 -0.141 0.000 0.982 19 E CA 1.043 57.384 56.400 -0.098 0.000 0.803 19 E CB -0.215 29.493 29.700 0.014 0.000 0.755 19 E HN 0.564 nan 8.360 nan 0.000 0.453 20 R N 0.758 121.195 120.500 -0.105 0.000 2.193 20 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 20 R C 0.263 176.497 176.300 -0.110 0.000 1.110 20 R CA 0.513 56.556 56.100 -0.096 0.000 0.988 20 R CB -0.010 30.244 30.300 -0.076 0.000 0.871 20 R HN -0.055 nan 8.270 nan 0.000 0.458 21 K N 1.094 121.406 120.400 -0.148 0.000 3.035 21 K HA -0.168 4.152 4.320 -0.000 0.000 0.262 21 K C -0.702 175.849 176.600 -0.081 0.000 1.024 21 K CA 0.386 56.589 56.287 -0.140 0.000 0.748 21 K CB -1.867 30.542 32.500 -0.152 0.000 1.247 21 K HN 0.261 nan 8.250 nan 0.000 0.482 22 N N 1.364 120.028 118.700 -0.060 0.000 2.420 22 N HA 0.106 4.846 4.740 -0.000 0.000 0.262 22 N C -1.543 173.956 175.510 -0.018 0.000 1.144 22 N CA -1.841 51.188 53.050 -0.034 0.000 0.952 22 N CB 1.157 39.629 38.487 -0.025 0.000 1.081 22 N HN -0.095 nan 8.380 nan 0.000 0.480 23 P HA -0.048 nan 4.420 nan 0.000 0.218 23 P C -0.000 177.305 177.300 0.008 0.000 1.149 23 P CA 1.055 64.152 63.100 -0.005 0.000 0.817 23 P CB 0.314 32.010 31.700 -0.008 0.000 0.785 24 D N -0.807 119.601 120.400 0.013 0.000 2.324 24 D HA 0.079 4.719 4.640 -0.000 0.000 0.235 24 D C 0.524 176.850 176.300 0.043 0.000 1.095 24 D CA 0.563 54.579 54.000 0.027 0.000 0.871 24 D CB 0.113 40.931 40.800 0.032 0.000 0.906 24 D HN 0.286 nan 8.370 nan 0.000 0.522 25 I N 1.046 121.639 120.570 0.039 0.000 2.439 25 I HA 0.195 4.365 4.170 -0.000 0.000 0.285 25 I C -0.462 175.688 176.117 0.056 0.000 1.021 25 I CA -0.558 60.776 61.300 0.057 0.000 1.091 25 I CB 1.753 39.788 38.000 0.058 0.000 1.242 25 I HN -0.353 nan 8.210 nan 0.000 0.439 26 E N 5.687 125.920 120.200 0.056 0.000 2.185 26 E HA 0.399 4.749 4.350 -0.000 0.000 0.261 26 E C -1.099 175.549 176.600 0.079 0.000 0.879 26 E CA -0.667 55.773 56.400 0.067 0.000 0.756 26 E CB 2.724 32.449 29.700 0.042 0.000 1.152 26 E HN 0.222 nan 8.360 nan 0.000 0.416 27 V N 4.168 124.163 119.914 0.134 0.000 2.368 27 V HA 0.034 4.154 4.120 -0.000 0.000 0.266 27 V C 1.026 177.184 176.094 0.107 0.000 1.045 27 V CA -0.154 62.235 62.300 0.148 0.000 0.899 27 V CB 0.841 32.842 31.823 0.297 0.000 1.006 27 V HN 0.720 nan 8.190 nan 0.000 0.470 28 V N 2.030 121.984 119.914 0.067 0.000 3.621 28 V HA 0.719 4.839 4.120 -0.000 0.000 0.263 28 V C 0.662 176.826 176.094 0.117 0.000 1.272 28 V CA 0.739 63.086 62.300 0.079 0.000 1.080 28 V CB 0.250 32.118 31.823 0.075 0.000 0.816 28 V HN 0.805 nan 8.190 nan 0.000 0.451 29 A N -0.108 122.789 122.820 0.127 0.000 2.539 29 A HA 0.891 5.211 4.320 -0.000 0.000 0.296 29 A C -1.238 176.435 177.584 0.148 0.000 1.073 29 A CA -0.635 51.558 52.037 0.260 0.000 0.700 29 A CB 1.975 21.336 19.000 0.601 0.000 1.296 29 A HN 0.297 nan 8.150 nan 0.000 0.405 30 I N 1.300 121.960 120.570 0.149 0.000 2.571 30 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 30 I C -0.951 175.266 176.117 0.167 0.000 1.115 30 I CA -0.463 60.833 61.300 -0.006 0.000 1.045 30 I CB 2.527 40.252 38.000 -0.459 0.000 1.238 30 I HN 0.731 nan 8.210 nan 0.000 0.424 31 N N 4.791 123.642 118.700 0.251 0.000 2.258 31 N HA 0.499 5.239 4.740 -0.000 0.000 0.299 31 N C -1.512 174.130 175.510 0.221 0.000 1.047 31 N CA -0.296 52.930 53.050 0.294 0.000 0.814 31 N CB 2.280 41.001 38.487 0.390 0.000 1.413 31 N HN 0.682 nan 8.380 nan 0.000 0.478 32 D N 1.852 122.356 120.400 0.174 0.000 3.561 32 D HA 0.344 4.984 4.640 -0.000 0.000 0.302 32 D C -0.593 175.784 176.300 0.128 0.000 1.417 32 D CA -0.239 53.858 54.000 0.162 0.000 0.994 32 D CB 0.661 41.556 40.800 0.157 0.000 1.358 32 D HN 0.434 nan 8.370 nan 0.000 0.626 33 L N 0.763 122.046 121.223 0.099 0.000 3.229 33 L HA 0.255 4.595 4.340 -0.000 0.000 0.286 33 L C 0.417 177.318 176.870 0.050 0.000 1.239 33 L CA 0.085 54.969 54.840 0.074 0.000 1.035 33 L CB 1.380 43.480 42.059 0.067 0.000 1.408 33 L HN 0.189 nan 8.230 nan 0.000 0.593 37 T N -2.205 112.269 114.554 -0.134 0.000 2.788 37 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 37 T C 1.550 175.985 174.700 -0.441 0.000 1.044 37 T CA 1.585 63.569 62.100 -0.193 0.000 1.139 37 T CB -0.236 68.586 68.868 -0.076 0.000 0.867 37 T HN 0.530 nan 8.240 nan 0.000 0.454 38 K N 0.946 120.957 120.400 -0.647 0.000 2.057 38 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 38 K C 2.302 178.665 176.600 -0.396 0.000 1.049 38 K CA 1.714 57.418 56.287 -0.970 0.000 0.931 38 K CB -0.483 31.648 32.500 -0.615 0.000 0.714 38 K HN 0.378 nan 8.250 nan 0.000 0.440 39 T N 1.798 116.229 114.554 -0.205 0.000 2.737 39 T HA -0.056 4.294 4.350 -0.000 0.000 0.265 39 T C 1.785 176.492 174.700 0.012 0.000 1.038 39 T CA 1.108 63.175 62.100 -0.055 0.000 1.144 39 T CB -0.086 68.763 68.868 -0.031 0.000 0.866 39 T HN 0.152 nan 8.240 nan 0.000 0.434 40 L N 0.745 121.957 121.223 -0.018 0.000 2.083 40 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 40 L C 3.045 179.950 176.870 0.059 0.000 1.083 40 L CA 1.186 56.070 54.840 0.072 0.000 0.752 40 L CB -0.715 41.352 42.059 0.014 0.000 0.899 40 L HN 0.264 nan 8.230 nan 0.000 0.433 41 A N -0.482 122.306 122.820 -0.053 0.000 1.873 41 A HA -0.289 4.031 4.320 -0.000 0.000 0.215 41 A C 2.101 179.693 177.584 0.014 0.000 1.186 41 A CA 1.879 53.896 52.037 -0.033 0.000 0.616 41 A CB -0.808 18.169 19.000 -0.039 0.000 0.823 41 A HN 0.499 nan 8.150 nan 0.000 0.442 42 H N -0.190 118.863 119.070 -0.029 0.000 2.353 42 H HA 0.019 4.575 4.556 -0.000 0.000 0.300 42 H C 1.713 177.097 175.328 0.094 0.000 1.090 42 H CA 1.899 57.990 56.048 0.072 0.000 1.327 42 H CB -0.226 29.586 29.762 0.083 0.000 1.383 42 H HN 0.350 nan 8.280 nan 0.000 0.508 43 L N -0.325 120.965 121.223 0.112 0.000 2.201 43 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 43 L C 2.224 179.071 176.870 -0.039 0.000 1.105 43 L CA 0.530 55.402 54.840 0.054 0.000 0.775 43 L CB -0.233 41.879 42.059 0.088 0.000 0.913 43 L HN 0.330 nan 8.230 nan 0.000 0.440 44 L N -0.129 121.058 121.223 -0.059 0.000 2.131 44 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 44 L C 2.449 179.196 176.870 -0.206 0.000 1.087 44 L CA 1.690 56.436 54.840 -0.157 0.000 0.767 44 L CB -0.512 41.452 42.059 -0.158 0.000 0.917 44 L HN 0.079 nan 8.230 nan 0.000 0.441 45 K N -1.412 118.841 120.400 -0.245 0.000 2.025 45 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 45 K C -0.348 175.987 176.600 -0.442 0.000 1.049 45 K CA 0.996 57.059 56.287 -0.373 0.000 0.933 45 K CB -0.060 32.099 32.500 -0.570 0.000 0.714 45 K HN 0.247 nan 8.250 nan 0.000 0.438 46 Y N 0.436 120.639 120.300 -0.162 0.000 2.377 46 Y HA 0.315 4.865 4.550 -0.000 0.000 0.339 46 Y C -0.444 175.415 175.900 -0.067 0.000 1.011 46 Y CA -1.234 56.791 58.100 -0.126 0.000 1.093 46 Y CB 1.580 39.904 38.460 -0.228 0.000 1.201 46 Y HN -0.030 nan 8.280 nan 0.000 0.455 47 D N 0.509 120.992 120.400 0.139 0.000 2.780 47 D HA 0.222 4.862 4.640 -0.000 0.000 0.242 47 D C -0.087 176.253 176.300 0.067 0.000 1.135 47 D CA -0.210 53.849 54.000 0.098 0.000 0.859 47 D CB 2.293 43.166 40.800 0.121 0.000 1.530 47 D HN 0.550 nan 8.370 nan 0.000 0.493 48 S N 1.395 117.121 115.700 0.042 0.000 2.453 48 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 48 S C 1.632 176.201 174.600 -0.053 0.000 1.005 48 S CA 0.463 58.669 58.200 0.009 0.000 0.949 48 S CB 0.472 63.686 63.200 0.022 0.000 0.774 48 S HN 0.443 nan 8.310 nan 0.000 0.510 49 V N -0.212 119.629 119.914 -0.121 0.000 3.013 49 V HA 0.126 4.246 4.120 -0.000 0.000 0.238 49 V C 1.147 176.982 176.094 -0.431 0.000 1.161 49 V CA 0.501 62.609 62.300 -0.320 0.000 1.170 49 V CB -0.230 31.287 31.823 -0.509 0.000 0.917 49 V HN 0.450 nan 8.190 nan 0.000 0.478 50 H N 0.558 119.613 119.070 -0.025 0.000 2.549 50 H HA 0.378 4.934 4.556 -0.000 0.000 0.279 50 H C 0.306 175.611 175.328 -0.038 0.000 1.018 50 H CA -0.080 55.932 56.048 -0.060 0.000 1.175 50 H CB 0.203 29.923 29.762 -0.070 0.000 1.485 50 H HN 0.420 nan 8.280 nan 0.000 0.543 51 K N 0.410 120.846 120.400 0.059 0.000 1.154 51 K HA -0.182 4.138 4.320 -0.000 0.000 0.809 51 K C 0.051 176.702 176.600 0.085 0.000 2.382 51 K CA 0.424 56.749 56.287 0.062 0.000 1.525 51 K CB -0.052 32.465 32.500 0.029 0.000 2.768 51 K HN 0.137 nan 8.250 nan 0.000 0.182 52 K N 0.738 121.185 120.400 0.078 0.000 2.527 52 K HA -0.017 4.303 4.320 -0.000 0.000 0.278 52 K C -0.001 176.634 176.600 0.060 0.000 0.981 52 K CA 0.265 56.582 56.287 0.051 0.000 1.009 52 K CB 0.092 32.612 32.500 0.034 0.000 0.895 52 K HN 0.324 nan 8.250 nan 0.000 0.493 53 F N 5.515 125.398 119.950 -0.112 0.000 2.538 53 F HA 0.101 4.628 4.527 -0.000 0.000 0.371 53 F C -1.573 174.172 175.800 -0.093 0.000 1.087 53 F CA -1.892 56.043 58.000 -0.108 0.000 1.250 53 F CB 0.858 39.770 39.000 -0.147 0.000 1.110 53 F HN 0.482 nan 8.300 nan 0.000 0.570 54 P HA 0.021 nan 4.420 nan 0.000 0.218 54 P C 0.337 177.449 177.300 -0.314 0.000 1.149 54 P CA 1.033 63.900 63.100 -0.389 0.000 0.817 54 P CB -0.011 31.507 31.700 -0.304 0.000 0.785 55 G N -0.443 107.994 108.800 -0.606 0.000 2.535 55 G HA2 0.343 4.303 3.960 -0.000 0.000 0.303 55 G HA3 0.343 4.303 3.960 -0.000 0.000 0.303 55 G C -0.925 174.076 174.900 0.168 0.000 1.237 55 G CA -0.601 44.459 45.100 -0.066 0.000 0.986 55 G HN 0.012 nan 8.290 nan 0.000 0.494 56 K N -0.414 120.087 120.400 0.168 0.000 2.258 56 K HA 0.459 4.779 4.320 -0.000 0.000 0.284 56 K C -1.013 175.671 176.600 0.140 0.000 1.051 56 K CA -0.409 55.956 56.287 0.131 0.000 0.923 56 K CB 0.994 33.553 32.500 0.099 0.000 1.046 56 K HN 0.119 nan 8.250 nan 0.000 0.474 57 V N 4.620 124.591 119.914 0.095 0.000 2.409 57 V HA 0.343 4.463 4.120 -0.000 0.000 0.291 57 V C -0.511 175.626 176.094 0.071 0.000 1.020 57 V CA -0.713 61.620 62.300 0.056 0.000 0.848 57 V CB 1.359 33.169 31.823 -0.021 0.000 0.990 57 V HN 0.913 nan 8.190 nan 0.000 0.430 58 E N 3.355 123.596 120.200 0.069 0.000 2.393 58 E HA 0.782 5.132 4.350 -0.000 0.000 0.265 58 E C -1.761 174.908 176.600 0.116 0.000 0.941 58 E CA -0.847 55.582 56.400 0.048 0.000 0.801 58 E CB 3.046 32.731 29.700 -0.025 0.000 1.313 58 E HN 0.732 nan 8.360 nan 0.000 0.435 59 Y N -2.295 117.994 120.300 -0.019 0.000 2.581 59 Y HA 0.587 5.137 4.550 -0.000 0.000 0.337 59 Y C -0.606 175.276 175.900 -0.031 0.000 1.108 59 Y CA -1.002 57.076 58.100 -0.036 0.000 1.033 59 Y CB 1.034 39.472 38.460 -0.036 0.000 1.318 59 Y HN 0.558 nan 8.280 nan 0.000 0.459 60 T N -2.106 112.493 114.554 0.076 0.000 2.804 60 T HA 0.384 4.734 4.350 -0.000 0.000 0.272 60 T C 0.413 175.181 174.700 0.114 0.000 0.986 60 T CA -0.442 61.665 62.100 0.011 0.000 0.999 60 T CB 1.496 70.352 68.868 -0.020 0.000 1.307 60 T HN 0.799 nan 8.240 nan 0.000 0.586 61 E N 0.546 120.776 120.200 0.051 0.000 2.338 61 E HA -0.023 4.327 4.350 -0.000 0.000 0.197 61 E C 0.644 177.242 176.600 -0.003 0.000 1.007 61 E CA 0.689 57.117 56.400 0.047 0.000 0.849 61 E CB -0.024 29.686 29.700 0.017 0.000 0.774 61 E HN 0.488 nan 8.360 nan 0.000 0.506 62 N N -0.169 118.508 118.700 -0.039 0.000 2.232 62 N HA 0.041 4.781 4.740 -0.000 0.000 0.240 62 N C -0.711 174.699 175.510 -0.166 0.000 1.307 62 N CA 0.172 53.150 53.050 -0.120 0.000 0.859 62 N CB 1.432 39.834 38.487 -0.142 0.000 1.260 62 N HN -0.037 nan 8.380 nan 0.000 0.501 63 S N -0.312 115.331 115.700 -0.095 0.000 2.596 63 S HA 0.602 5.072 4.470 -0.000 0.000 0.270 63 S C -1.447 173.122 174.600 -0.052 0.000 1.155 63 S CA -0.769 57.365 58.200 -0.109 0.000 0.827 63 S CB 2.124 65.270 63.200 -0.090 0.000 1.130 63 S HN -0.052 nan 8.310 nan 0.000 0.467 64 L N 1.126 122.295 121.223 -0.091 0.000 2.325 64 L HA 0.673 5.013 4.340 -0.000 0.000 0.278 64 L C -0.897 175.950 176.870 -0.037 0.000 1.023 64 L CA -0.789 54.011 54.840 -0.065 0.000 0.811 64 L CB 1.265 43.214 42.059 -0.183 0.000 1.249 64 L HN 0.800 nan 8.230 nan 0.000 0.431 65 I N 4.004 124.576 120.570 0.003 0.000 2.448 65 I HA 0.330 4.500 4.170 -0.000 0.000 0.281 65 I C -1.027 175.121 176.117 0.052 0.000 1.027 65 I CA -0.568 60.746 61.300 0.023 0.000 1.111 65 I CB 1.680 39.691 38.000 0.017 0.000 1.236 65 I HN 0.106 nan 8.210 nan 0.000 0.452 66 V N 5.317 125.285 119.914 0.091 0.000 2.328 66 V HA 0.280 4.400 4.120 -0.000 0.000 0.278 66 V C -0.087 176.140 176.094 0.221 0.000 1.021 66 V CA -0.404 61.995 62.300 0.164 0.000 0.838 66 V CB 1.044 33.004 31.823 0.228 0.000 0.999 66 V HN 0.781 nan 8.190 nan 0.000 0.447 67 D N 4.465 124.984 120.400 0.199 0.000 2.772 67 D HA -0.186 4.454 4.640 -0.000 0.000 0.233 67 D C 1.347 177.726 176.300 0.131 0.000 1.143 67 D CA 1.895 56.005 54.000 0.184 0.000 0.700 67 D CB -1.196 39.766 40.800 0.270 0.000 1.076 67 D HN 1.335 nan 8.370 nan 0.000 0.430 68 G N -1.113 107.747 108.800 0.099 0.000 2.225 68 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.254 68 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.254 68 G C 0.354 175.297 174.900 0.072 0.000 0.988 68 G CA 0.594 45.736 45.100 0.071 0.000 0.625 68 G HN 0.478 nan 8.290 nan 0.000 0.527 69 K N 0.795 121.255 120.400 0.100 0.000 2.143 69 K HA 0.503 4.823 4.320 -0.000 0.000 0.272 69 K C -0.264 176.380 176.600 0.073 0.000 1.001 69 K CA -0.454 55.889 56.287 0.094 0.000 0.915 69 K CB 1.687 34.267 32.500 0.133 0.000 1.047 69 K HN 0.301 nan 8.250 nan 0.000 0.458 70 E N 3.335 123.564 120.200 0.049 0.000 2.175 70 E HA 0.241 4.591 4.350 -0.000 0.000 0.278 70 E C -0.891 175.715 176.600 0.010 0.000 0.969 70 E CA -0.697 55.714 56.400 0.019 0.000 0.796 70 E CB 0.791 30.495 29.700 0.008 0.000 1.104 70 E HN 0.309 nan 8.360 nan 0.000 0.395 71 I N 4.148 124.699 120.570 -0.032 0.000 2.389 71 I HA 0.280 4.450 4.170 -0.000 0.000 0.288 71 I C 0.124 176.180 176.117 -0.102 0.000 0.999 71 I CA -0.759 60.505 61.300 -0.059 0.000 1.129 71 I CB 1.260 39.170 38.000 -0.150 0.000 1.288 71 I HN 0.456 nan 8.210 nan 0.000 0.444 72 K N 4.106 124.461 120.400 -0.075 0.000 2.326 72 K HA 0.502 4.822 4.320 -0.000 0.000 0.275 72 K C -0.672 175.729 176.600 -0.331 0.000 1.018 72 K CA -0.382 55.774 56.287 -0.218 0.000 0.962 72 K CB 1.525 33.916 32.500 -0.183 0.000 0.953 72 K HN 0.301 nan 8.250 nan 0.000 0.475 73 V N 4.620 124.220 119.914 -0.524 0.000 2.487 73 V HA 0.421 4.541 4.120 -0.000 0.000 0.298 73 V C -0.803 174.923 176.094 -0.614 0.000 1.028 73 V CA -0.728 61.320 62.300 -0.420 0.000 0.860 73 V CB 0.794 32.456 31.823 -0.268 0.000 0.991 73 V HN 0.538 nan 8.190 nan 0.000 0.427 74 F N 1.859 121.802 119.950 -0.012 0.000 2.594 74 F HA 0.806 5.333 4.527 -0.000 0.000 0.335 74 F C 0.535 176.334 175.800 -0.002 0.000 1.058 74 F CA -0.822 57.170 58.000 -0.013 0.000 0.981 74 F CB 2.015 40.998 39.000 -0.029 0.000 1.289 74 F HN 0.453 nan 8.300 nan 0.000 0.490 75 A N 1.108 124.042 122.820 0.191 0.000 3.176 75 A HA 0.439 4.759 4.320 -0.000 0.000 0.265 75 A C -0.807 176.838 177.584 0.102 0.000 0.936 75 A CA -0.249 51.857 52.037 0.115 0.000 1.033 75 A CB -0.325 18.712 19.000 0.062 0.000 1.158 75 A HN 0.531 nan 8.150 nan 0.000 0.485 76 E N 1.778 122.043 120.200 0.108 0.000 2.014 76 E HA 0.355 4.705 4.350 -0.000 0.000 0.275 76 E C -1.670 174.966 176.600 0.060 0.000 0.997 76 E CA -2.407 54.017 56.400 0.040 0.000 0.804 76 E CB 1.031 30.695 29.700 -0.059 0.000 1.090 76 E HN 0.266 nan 8.360 nan 0.000 0.401 77 P HA -0.065 nan 4.420 nan 0.000 0.228 77 P C -0.287 177.101 177.300 0.146 0.000 1.151 77 P CA 0.600 63.776 63.100 0.128 0.000 0.770 77 P CB 0.375 32.133 31.700 0.098 0.000 0.786 78 D N 0.081 120.495 120.400 0.023 0.000 2.427 78 D HA 0.194 4.834 4.640 -0.000 0.000 0.226 78 D C -1.829 174.347 176.300 -0.208 0.000 1.076 78 D CA -2.661 51.296 54.000 -0.072 0.000 0.849 78 D CB 1.325 42.079 40.800 -0.076 0.000 1.052 78 D HN -0.137 nan 8.370 nan 0.000 0.515 79 P HA -0.155 nan 4.420 nan 0.000 0.218 79 P C 1.283 178.300 177.300 -0.472 0.000 1.146 79 P CA 1.039 63.843 63.100 -0.494 0.000 0.813 79 P CB 0.167 31.292 31.700 -0.958 0.000 0.778 80 S N -0.577 114.899 115.700 -0.374 0.000 2.447 80 S HA -0.087 4.383 4.470 -0.000 0.000 0.233 80 S C 1.515 175.942 174.600 -0.288 0.000 1.006 80 S CA 0.851 58.879 58.200 -0.286 0.000 0.957 80 S CB -0.822 62.255 63.200 -0.205 0.000 0.773 80 S HN 0.206 nan 8.310 nan 0.000 0.507 81 K N 0.702 120.920 120.400 -0.303 0.000 2.417 81 K HA 0.322 4.642 4.320 -0.000 0.000 0.196 81 K C -0.328 176.006 176.600 -0.443 0.000 1.023 81 K CA -0.110 56.003 56.287 -0.291 0.000 1.122 81 K CB -0.053 32.326 32.500 -0.202 0.000 0.850 81 K HN 0.408 nan 8.250 nan 0.000 0.521 82 L N 3.231 124.048 121.223 -0.676 0.000 2.326 82 L HA 0.162 4.502 4.340 -0.000 0.000 0.278 82 L C -1.712 174.513 176.870 -1.074 0.000 1.092 82 L CA -1.839 52.304 54.840 -1.161 0.000 0.810 82 L CB 0.671 41.648 42.059 -1.804 0.000 1.153 82 L HN -0.120 nan 8.230 nan 0.000 0.439 83 P HA -0.030 nan 4.420 nan 0.000 0.228 83 P C 0.472 177.689 177.300 -0.138 0.000 1.748 83 P CA 0.066 62.905 63.100 -0.435 0.000 0.909 83 P CB -0.247 31.258 31.700 -0.325 0.000 1.882 84 W N 0.785 122.008 121.300 -0.129 0.000 2.358 84 W HA -0.097 4.563 4.660 -0.000 0.000 0.303 84 W C 2.455 178.940 176.519 -0.055 0.000 1.208 84 W CA 0.144 57.444 57.345 -0.076 0.000 1.274 84 W CB -0.407 29.031 29.460 -0.038 0.000 1.138 84 W HN 0.113 nan 8.180 nan 0.000 0.515 85 K N 1.106 121.613 120.400 0.179 0.000 2.032 85 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 85 K C 1.092 177.730 176.600 0.065 0.000 1.048 85 K CA 2.342 58.682 56.287 0.089 0.000 0.927 85 K CB -0.285 32.240 32.500 0.041 0.000 0.712 85 K HN 0.089 nan 8.250 nan 0.000 0.441 86 D N 0.204 120.636 120.400 0.052 0.000 2.183 86 D HA -0.114 4.526 4.640 -0.000 0.000 0.203 86 D C 1.526 177.872 176.300 0.076 0.000 0.969 86 D CA 0.567 54.595 54.000 0.046 0.000 0.842 86 D CB 0.105 40.920 40.800 0.025 0.000 0.957 86 D HN 0.079 nan 8.370 nan 0.000 0.484 87 L N -0.234 121.062 121.223 0.123 0.000 2.395 87 L HA 0.245 4.585 4.340 -0.000 0.000 0.218 87 L C 1.476 178.401 176.870 0.093 0.000 1.130 87 L CA 0.942 55.871 54.840 0.149 0.000 0.826 87 L CB -0.867 41.350 42.059 0.263 0.000 0.941 87 L HN 0.240 nan 8.230 nan 0.000 0.451 88 G N -0.180 108.665 108.800 0.074 0.000 2.248 88 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.263 88 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.263 88 G C 0.146 175.023 174.900 -0.040 0.000 1.082 88 G CA 0.177 45.286 45.100 0.014 0.000 0.863 88 G HN 0.099 nan 8.290 nan 0.000 0.495 89 V N 0.891 120.788 119.914 -0.029 0.000 2.439 89 V HA 0.175 4.295 4.120 -0.000 0.000 0.271 89 V C 1.259 177.203 176.094 -0.249 0.000 1.040 89 V CA 0.383 62.579 62.300 -0.173 0.000 1.002 89 V CB 1.131 32.771 31.823 -0.306 0.000 1.000 89 V HN 0.405 nan 8.190 nan 0.000 0.477 90 D N 3.583 123.738 120.400 -0.408 0.000 2.146 90 D HA 0.064 4.704 4.640 -0.000 0.000 0.209 90 D C 0.163 176.092 176.300 -0.617 0.000 0.973 90 D CA 1.410 55.020 54.000 -0.650 0.000 0.860 90 D CB 0.192 40.297 40.800 -1.158 0.000 1.015 90 D HN 0.445 nan 8.370 nan 0.000 0.465 91 F N 0.357 120.225 119.950 -0.138 0.000 2.508 91 F HA 0.480 5.007 4.527 -0.000 0.000 0.325 91 F C 0.115 175.762 175.800 -0.256 0.000 1.090 91 F CA -1.311 56.595 58.000 -0.157 0.000 0.945 91 F CB 1.675 40.613 39.000 -0.102 0.000 1.156 91 F HN -0.396 nan 8.300 nan 0.000 0.463 92 V N 3.866 123.723 119.914 -0.093 0.000 2.604 92 V HA 0.446 4.566 4.120 -0.000 0.000 0.305 92 V C -0.180 175.818 176.094 -0.160 0.000 1.043 92 V CA -0.800 61.328 62.300 -0.287 0.000 0.888 92 V CB 2.222 33.701 31.823 -0.573 0.000 0.995 92 V HN 0.573 nan 8.190 nan 0.000 0.429 93 I N 3.492 123.997 120.570 -0.108 0.000 2.297 93 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 93 I C 0.050 176.163 176.117 -0.007 0.000 1.033 93 I CA -0.329 60.957 61.300 -0.023 0.000 1.253 93 I CB 1.258 39.281 38.000 0.038 0.000 1.396 93 I HN 0.578 nan 8.210 nan 0.000 0.476 94 E N 5.341 125.547 120.200 0.010 0.000 1.936 94 E HA 0.164 4.514 4.350 -0.000 0.000 0.267 94 E C -0.021 176.670 176.600 0.152 0.000 1.076 94 E CA -0.302 56.156 56.400 0.096 0.000 0.870 94 E CB 0.384 30.158 29.700 0.124 0.000 1.093 94 E HN 0.524 nan 8.360 nan 0.000 0.411 95 S N 1.278 117.079 115.700 0.168 0.000 2.711 95 S HA 0.041 4.511 4.470 -0.000 0.000 0.247 95 S C 1.103 175.788 174.600 0.142 0.000 1.079 95 S CA 0.016 58.309 58.200 0.156 0.000 1.050 95 S CB 0.010 63.303 63.200 0.156 0.000 0.885 95 S HN 0.443 nan 8.310 nan 0.000 0.498 96 T N -2.180 112.460 114.554 0.143 0.000 3.035 96 T HA 0.397 4.747 4.350 -0.000 0.000 0.259 96 T C 1.823 176.521 174.700 -0.003 0.000 1.078 96 T CA 1.039 63.185 62.100 0.077 0.000 1.132 96 T CB -0.555 68.341 68.868 0.047 0.000 0.900 96 T HN 1.273 nan 8.240 nan 0.000 0.480 97 G N 0.617 109.418 108.800 0.002 0.000 2.176 97 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.253 97 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.253 97 G C 0.829 175.668 174.900 -0.102 0.000 0.979 97 G CA 0.550 45.637 45.100 -0.022 0.000 0.641 97 G HN 1.538 nan 8.290 nan 0.000 0.530 98 V N -3.590 116.165 119.914 -0.265 0.000 3.477 98 V HA 0.703 4.823 4.120 -0.000 0.000 0.297 98 V C 0.584 176.367 176.094 -0.520 0.000 1.433 98 V CA 0.015 62.052 62.300 -0.437 0.000 1.052 98 V CB -0.284 31.181 31.823 -0.597 0.000 0.895 98 V HN 0.316 nan 8.190 nan 0.000 0.438 99 F N 0.871 120.874 119.950 0.088 0.000 2.627 99 F HA 0.601 5.128 4.527 0.000 0.000 0.329 99 F C 1.427 177.285 175.800 0.096 0.000 1.378 99 F CA -1.095 56.963 58.000 0.098 0.000 1.134 99 F CB 0.426 39.515 39.000 0.147 0.000 1.229 99 F HN -0.045 nan 8.300 nan 0.000 0.537 100 R N 0.110 120.724 120.500 0.190 0.000 2.210 100 R HA 0.025 4.365 4.340 -0.000 0.000 0.203 100 R C 0.440 176.813 176.300 0.122 0.000 1.010 100 R CA 0.349 56.531 56.100 0.137 0.000 1.008 100 R CB -0.074 30.276 30.300 0.082 0.000 0.923 100 R HN 0.445 nan 8.270 nan 0.000 0.469 101 N N -0.155 118.621 118.700 0.126 0.000 2.515 101 N HA 0.032 4.772 4.740 -0.000 0.000 0.279 101 N C 0.498 176.070 175.510 0.104 0.000 1.164 101 N CA -0.628 52.480 53.050 0.097 0.000 0.982 101 N CB 0.837 39.374 38.487 0.083 0.000 1.170 101 N HN -0.189 nan 8.380 nan 0.000 0.474 102 R N 0.508 121.055 120.500 0.078 0.000 2.119 102 R HA -0.286 4.054 4.340 -0.000 0.000 0.246 102 R C 1.578 177.918 176.300 0.066 0.000 1.146 102 R CA 1.933 58.076 56.100 0.072 0.000 0.962 102 R CB -0.230 30.103 30.300 0.055 0.000 0.863 102 R HN 0.895 nan 8.270 nan 0.000 0.442 103 E N -0.088 120.147 120.200 0.058 0.000 2.118 103 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 103 E C 1.422 178.042 176.600 0.032 0.000 0.992 103 E CA 1.281 57.706 56.400 0.041 0.000 0.804 103 E CB 0.196 29.920 29.700 0.040 0.000 0.741 103 E HN 0.183 nan 8.360 nan 0.000 0.458 104 K N 0.166 120.609 120.400 0.071 0.000 2.021 104 K HA 0.010 4.330 4.320 -0.000 0.000 0.205 104 K C 2.096 178.689 176.600 -0.012 0.000 1.047 104 K CA 1.044 57.358 56.287 0.045 0.000 0.943 104 K CB -0.760 31.916 32.500 0.292 0.000 0.725 104 K HN 0.169 nan 8.250 nan 0.000 0.439 105 A N 1.919 124.812 122.820 0.123 0.000 1.948 105 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 105 A C 2.035 179.710 177.584 0.152 0.000 1.177 105 A CA 1.774 53.927 52.037 0.193 0.000 0.636 105 A CB -0.487 18.620 19.000 0.177 0.000 0.815 105 A HN 0.415 nan 8.150 nan 0.000 0.449 106 E N -0.311 119.933 120.200 0.073 0.000 2.204 106 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 106 E C 1.781 178.388 176.600 0.012 0.000 0.990 106 E CA 0.828 57.260 56.400 0.053 0.000 0.821 106 E CB -0.301 29.419 29.700 0.033 0.000 0.750 106 E HN 0.693 nan 8.360 nan 0.000 0.477 107 L N 0.515 121.685 121.223 -0.088 0.000 2.187 107 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 107 L C 2.336 179.119 176.870 -0.145 0.000 1.100 107 L CA 0.937 55.669 54.840 -0.181 0.000 0.765 107 L CB -0.619 41.228 42.059 -0.353 0.000 0.904 107 L HN 0.261 nan 8.230 nan 0.000 0.437 108 H N -0.176 118.927 119.070 0.054 0.000 2.428 108 H HA -0.041 4.515 4.556 -0.000 0.000 0.296 108 H C 2.360 177.816 175.328 0.213 0.000 1.062 108 H CA 1.172 57.361 56.048 0.235 0.000 1.350 108 H CB 0.118 30.003 29.762 0.205 0.000 1.403 108 H HN 0.360 nan 8.280 nan 0.000 0.533 109 L N 0.294 121.647 121.223 0.217 0.000 2.044 109 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 109 L C 2.641 179.572 176.870 0.101 0.000 1.075 109 L CA 0.972 55.897 54.840 0.142 0.000 0.747 109 L CB -0.439 41.680 42.059 0.100 0.000 0.903 109 L HN 0.119 nan 8.230 nan 0.000 0.435 110 Q N 0.293 120.127 119.800 0.057 0.000 2.112 110 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 110 Q C 2.256 178.264 176.000 0.014 0.000 0.987 110 Q CA 2.061 57.873 55.803 0.016 0.000 0.858 110 Q CB -0.405 28.318 28.738 -0.025 0.000 0.905 110 Q HN 0.519 nan 8.270 nan 0.000 0.420 111 A N -1.316 121.520 122.820 0.027 0.000 2.216 111 A HA 0.233 4.553 4.320 -0.000 0.000 0.214 111 A C 1.513 179.158 177.584 0.103 0.000 1.160 111 A CA 1.249 53.279 52.037 -0.011 0.000 0.725 111 A CB -0.348 18.556 19.000 -0.161 0.000 0.784 111 A HN 0.506 nan 8.150 nan 0.000 0.472 112 G N -2.921 105.974 108.800 0.160 0.000 2.260 112 G HA2 0.215 4.175 3.960 -0.000 0.000 0.179 112 G HA3 0.215 4.175 3.960 -0.000 0.000 0.179 112 G C 0.398 175.393 174.900 0.158 0.000 1.002 112 G CA 0.102 45.293 45.100 0.151 0.000 0.677 112 G HN 1.404 nan 8.290 nan 0.000 0.486 113 A N 0.161 123.103 122.820 0.203 0.000 2.313 113 A HA 0.773 5.093 4.320 -0.000 0.000 0.261 113 A C 1.206 178.816 177.584 0.043 0.000 1.090 113 A CA 0.886 52.949 52.037 0.043 0.000 0.807 113 A CB 0.539 19.484 19.000 -0.092 0.000 1.055 113 A HN 0.275 nan 8.150 nan 0.000 0.492 114 K N -0.005 120.396 120.400 0.002 0.000 2.141 114 K HA 0.084 4.404 4.320 -0.000 0.000 0.202 114 K C -0.054 176.621 176.600 0.126 0.000 1.045 114 K CA 0.984 57.303 56.287 0.053 0.000 0.971 114 K CB 0.055 32.566 32.500 0.018 0.000 0.795 114 K HN 0.607 nan 8.250 nan 0.000 0.459 115 K N 0.902 121.425 120.400 0.205 0.000 2.426 115 K HA 0.423 4.743 4.320 -0.000 0.000 0.251 115 K C -1.427 175.253 176.600 0.134 0.000 0.941 115 K CA -0.660 55.749 56.287 0.204 0.000 0.808 115 K CB 3.100 35.754 32.500 0.256 0.000 1.265 115 K HN -0.233 nan 8.250 nan 0.000 0.432 116 V N 3.541 123.495 119.914 0.067 0.000 2.487 116 V HA 0.460 4.580 4.120 -0.000 0.000 0.298 116 V C -0.527 175.570 176.094 0.004 0.000 1.028 116 V CA -0.786 61.521 62.300 0.012 0.000 0.860 116 V CB 1.506 33.352 31.823 0.039 0.000 0.991 116 V HN 0.634 nan 8.190 nan 0.000 0.427 117 I N 5.716 126.275 120.570 -0.019 0.000 2.354 117 I HA 0.449 4.619 4.170 -0.000 0.000 0.286 117 I C -0.361 175.769 176.117 0.021 0.000 1.007 117 I CA -0.290 61.000 61.300 -0.016 0.000 1.167 117 I CB 1.394 39.364 38.000 -0.049 0.000 1.320 117 I HN 0.444 nan 8.210 nan 0.000 0.458 118 I N 5.317 125.918 120.570 0.052 0.000 2.395 118 I HA 0.127 4.297 4.170 -0.000 0.000 0.289 118 I C 1.057 177.248 176.117 0.123 0.000 1.023 118 I CA -0.278 61.080 61.300 0.096 0.000 1.350 118 I CB 1.338 39.402 38.000 0.106 0.000 1.409 118 I HN 0.586 nan 8.210 nan 0.000 0.507 119 T N 2.813 117.467 114.554 0.166 0.000 3.419 119 T HA 0.681 5.031 4.350 -0.000 0.000 0.228 119 T C -0.047 174.815 174.700 0.269 0.000 0.939 119 T CA -0.445 61.830 62.100 0.292 0.000 0.992 119 T CB -0.336 68.728 68.868 0.328 0.000 1.186 119 T HN 0.777 nan 8.240 nan 0.000 0.612 120 A N 1.102 124.039 122.820 0.194 0.000 2.522 120 A HA 0.736 5.056 4.320 -0.000 0.000 0.291 120 A C -3.179 174.460 177.584 0.092 0.000 1.039 120 A CA -1.530 50.567 52.037 0.100 0.000 0.643 120 A CB 0.258 19.293 19.000 0.058 0.000 1.310 120 A HN 0.264 nan 8.150 nan 0.000 0.436 121 P HA 0.489 nan 4.420 nan 0.000 0.274 121 P C -0.970 176.361 177.300 0.052 0.000 1.264 121 P CA 0.190 63.320 63.100 0.051 0.000 0.795 121 P CB 0.329 32.049 31.700 0.034 0.000 1.064 122 K N -0.405 120.023 120.400 0.047 0.000 2.581 122 K HA 0.549 4.869 4.320 -0.000 0.000 0.249 122 K C 0.213 176.838 176.600 0.041 0.000 0.966 122 K CA 0.102 56.412 56.287 0.039 0.000 0.811 122 K CB 1.058 33.582 32.500 0.039 0.000 1.223 122 K HN 0.612 nan 8.250 nan 0.000 0.438 123 G N 1.347 110.167 108.800 0.032 0.000 2.176 123 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.253 123 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.253 123 G C 0.130 175.050 174.900 0.034 0.000 0.979 123 G CA 0.394 45.514 45.100 0.033 0.000 0.641 123 G HN 0.607 nan 8.290 nan 0.000 0.530 124 E N 0.956 121.173 120.200 0.028 0.000 2.422 124 E HA 0.161 4.511 4.350 -0.000 0.000 0.260 124 E C 0.325 176.927 176.600 0.002 0.000 1.108 124 E CA 0.400 56.812 56.400 0.020 0.000 0.943 124 E CB 0.536 30.242 29.700 0.010 0.000 0.961 124 E HN 0.141 nan 8.360 nan 0.000 0.443 125 D N 0.833 121.230 120.400 -0.004 0.000 2.234 125 D HA 0.185 4.825 4.640 -0.000 0.000 0.205 125 D C 0.502 176.694 176.300 -0.179 0.000 0.962 125 D CA 0.773 54.765 54.000 -0.014 0.000 0.855 125 D CB 0.310 41.167 40.800 0.095 0.000 0.951 125 D HN 0.458 nan 8.370 nan 0.000 0.500 126 I N -0.623 119.818 120.570 -0.215 0.000 2.771 126 I HA 0.062 4.232 4.170 -0.000 0.000 0.291 126 I C -1.589 174.438 176.117 -0.149 0.000 1.527 126 I CA -0.243 60.894 61.300 -0.272 0.000 1.024 126 I CB 2.186 39.822 38.000 -0.606 0.000 1.388 126 I HN -0.361 nan 8.210 nan 0.000 0.447 127 T N 6.257 120.751 114.554 -0.100 0.000 2.756 127 T HA 0.424 4.774 4.350 -0.000 0.000 0.290 127 T C -0.898 173.767 174.700 -0.058 0.000 0.985 127 T CA -0.302 61.767 62.100 -0.052 0.000 0.955 127 T CB 1.447 70.301 68.868 -0.022 0.000 0.930 127 T HN 0.359 nan 8.240 nan 0.000 0.451 128 V N 5.326 125.208 119.914 -0.054 0.000 2.409 128 V HA 0.678 4.798 4.120 -0.000 0.000 0.291 128 V C -0.871 175.202 176.094 -0.035 0.000 1.020 128 V CA -0.464 61.805 62.300 -0.051 0.000 0.848 128 V CB 1.372 33.156 31.823 -0.064 0.000 0.990 128 V HN 0.644 nan 8.190 nan 0.000 0.430 129 V N 8.672 128.571 119.914 -0.024 0.000 2.326 129 V HA 0.431 4.551 4.120 -0.000 0.000 0.281 129 V C 0.375 176.458 176.094 -0.019 0.000 1.015 129 V CA -0.503 61.788 62.300 -0.015 0.000 0.823 129 V CB 1.356 33.179 31.823 0.001 0.000 1.009 129 V HN 0.838 nan 8.190 nan 0.000 0.436 130 I N 4.811 125.363 120.570 -0.030 0.000 2.752 130 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 130 I C 1.476 177.589 176.117 -0.006 0.000 1.197 130 I CA 1.748 63.033 61.300 -0.025 0.000 1.432 130 I CB 0.326 38.303 38.000 -0.038 0.000 1.359 130 I HN 0.905 nan 8.210 nan 0.000 0.571 131 G N 3.506 112.305 108.800 -0.002 0.000 2.195 131 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.224 131 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.224 131 G C 0.491 175.393 174.900 0.004 0.000 0.990 131 G CA 0.102 45.206 45.100 0.007 0.000 0.639 131 G HN 0.666 nan 8.290 nan 0.000 0.514 132 C N -0.001 119.299 119.300 -0.000 0.000 2.605 132 C HA 0.390 4.850 4.460 -0.000 0.000 0.364 132 C C 1.487 176.475 174.990 -0.004 0.000 1.656 132 C CA 1.267 60.284 59.018 -0.001 0.000 2.400 132 C CB 0.119 27.858 27.740 -0.002 0.000 2.132 132 C HN 0.758 nan 8.230 nan 0.000 0.668 133 N N 0.756 119.451 118.700 -0.009 0.000 2.307 133 N HA -0.022 4.718 4.740 -0.000 0.000 0.248 133 N C 0.864 176.366 175.510 -0.012 0.000 1.322 133 N CA 0.210 53.254 53.050 -0.010 0.000 0.861 133 N CB -0.686 37.793 38.487 -0.014 0.000 1.303 133 N HN 0.622 nan 8.380 nan 0.000 0.498 134 E N 1.664 121.855 120.200 -0.015 0.000 2.219 134 E HA -0.263 4.087 4.350 -0.000 0.000 0.198 134 E C 0.506 177.103 176.600 -0.006 0.000 0.998 134 E CA 1.527 57.916 56.400 -0.018 0.000 0.818 134 E CB -0.527 29.158 29.700 -0.024 0.000 0.741 134 E HN 0.633 nan 8.360 nan 0.000 0.477 135 D N 0.468 120.867 120.400 -0.001 0.000 2.378 135 D HA -0.149 4.491 4.640 -0.000 0.000 0.227 135 D C 1.166 177.478 176.300 0.020 0.000 1.012 135 D CA 0.406 54.410 54.000 0.006 0.000 0.905 135 D CB -0.076 40.726 40.800 0.003 0.000 0.895 135 D HN 0.241 nan 8.370 nan 0.000 0.532 136 Q N 0.114 119.930 119.800 0.027 0.000 2.319 136 Q HA 0.114 4.454 4.340 -0.000 0.000 0.202 136 Q C 0.492 176.566 176.000 0.123 0.000 0.896 136 Q CA -0.386 55.451 55.803 0.056 0.000 0.942 136 Q CB 0.568 29.324 28.738 0.029 0.000 1.083 136 Q HN 0.260 nan 8.270 nan 0.000 0.510 137 L N 2.404 123.686 121.223 0.099 0.000 2.410 137 L HA 0.129 4.469 4.340 -0.000 0.000 0.273 137 L C -0.454 176.518 176.870 0.170 0.000 1.144 137 L CA 0.487 55.439 54.840 0.188 0.000 0.863 137 L CB 0.313 42.413 42.059 0.067 0.000 1.140 137 L HN -0.243 nan 8.230 nan 0.000 0.463 138 K N 6.887 127.412 120.400 0.208 0.000 2.267 138 K HA 0.500 4.820 4.320 -0.000 0.000 0.246 138 K C -2.007 174.492 176.600 -0.167 0.000 0.954 138 K CA -1.947 54.256 56.287 -0.140 0.000 0.824 138 K CB 1.365 33.603 32.500 -0.438 0.000 1.167 138 K HN 0.285 nan 8.250 nan 0.000 0.431 139 P HA -0.192 nan 4.420 nan 0.000 0.222 139 P C 0.568 177.818 177.300 -0.083 0.000 1.147 139 P CA 1.304 64.366 63.100 -0.065 0.000 0.790 139 P CB 0.310 31.985 31.700 -0.040 0.000 0.780 140 E N -1.389 118.701 120.200 -0.184 0.000 2.347 140 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 140 E C 0.326 176.855 176.600 -0.119 0.000 1.008 140 E CA 0.145 56.450 56.400 -0.158 0.000 0.852 140 E CB -0.777 28.811 29.700 -0.185 0.000 0.783 140 E HN 0.337 nan 8.360 nan 0.000 0.505 141 H N 0.941 120.014 119.070 0.004 0.000 2.975 141 H HA 0.077 4.633 4.556 -0.000 0.000 0.303 141 H C 0.341 175.674 175.328 0.008 0.000 1.023 141 H CA 0.323 56.372 56.048 0.002 0.000 1.473 141 H CB 1.562 31.317 29.762 -0.011 0.000 1.498 141 H HN 0.031 nan 8.280 nan 0.000 0.549 142 T N 3.441 118.085 114.554 0.150 0.000 2.999 142 T HA 0.272 4.622 4.350 -0.000 0.000 0.247 142 T C 0.935 175.686 174.700 0.087 0.000 1.012 142 T CA 0.150 62.312 62.100 0.103 0.000 1.048 142 T CB 0.438 69.359 68.868 0.089 0.000 1.020 142 T HN 0.372 nan 8.240 nan 0.000 0.478 143 I N 2.380 122.997 120.570 0.079 0.000 2.437 143 I HA 0.449 4.619 4.170 -0.000 0.000 0.279 143 I C -1.108 175.026 176.117 0.029 0.000 1.028 143 I CA -0.564 60.772 61.300 0.061 0.000 1.142 143 I CB 1.485 39.526 38.000 0.069 0.000 1.266 143 I HN 0.077 nan 8.210 nan 0.000 0.461 144 I N 4.388 124.966 120.570 0.012 0.000 2.562 144 I HA 0.417 4.587 4.170 -0.000 0.000 0.301 144 I C 0.133 176.247 176.117 -0.005 0.000 1.003 144 I CA -0.445 60.842 61.300 -0.022 0.000 1.127 144 I CB 2.141 40.115 38.000 -0.042 0.000 1.304 144 I HN 0.417 nan 8.210 nan 0.000 0.446 145 S N 3.007 118.700 115.700 -0.012 0.000 2.513 145 S HA 0.372 4.842 4.470 -0.000 0.000 0.299 145 S C -0.070 174.539 174.600 0.016 0.000 1.087 145 S CA -0.583 57.631 58.200 0.022 0.000 1.012 145 S CB 1.458 64.679 63.200 0.035 0.000 1.044 145 S HN 0.750 nan 8.310 nan 0.000 0.485 146 C N 3.931 123.265 119.300 0.056 0.000 2.780 146 C HA 0.738 5.198 4.460 -0.000 0.000 0.287 146 C C 1.383 176.472 174.990 0.165 0.000 1.288 146 C CA 0.240 59.281 59.018 0.039 0.000 1.713 146 C CB -2.221 25.470 27.740 -0.083 0.000 1.955 146 C HN 1.241 nan 8.230 nan 0.000 0.613 147 A N 1.416 124.327 122.820 0.152 0.000 6.219 147 A HA -0.084 4.236 4.320 -0.000 0.000 0.263 147 A C 0.549 178.260 177.584 0.211 0.000 2.100 147 A CA 0.739 52.862 52.037 0.145 0.000 0.709 147 A CB -1.859 17.201 19.000 0.101 0.000 1.081 147 A HN 1.288 nan 8.150 nan 0.000 0.372 148 S N -1.512 114.252 115.700 0.107 0.000 2.722 148 S HA 0.512 4.982 4.470 -0.000 0.000 0.292 148 S C 1.456 176.046 174.600 -0.016 0.000 1.135 148 S CA 0.168 58.345 58.200 -0.039 0.000 1.003 148 S CB 0.932 64.113 63.200 -0.031 0.000 1.067 148 S HN 2.382 nan 8.310 nan 0.000 0.546 149 C N -0.171 119.006 119.300 -0.205 0.000 2.425 149 C HA -0.017 4.443 4.460 -0.000 0.000 0.277 149 C C 2.487 177.450 174.990 -0.045 0.000 1.280 149 C CA 1.194 60.226 59.018 0.024 0.000 1.744 149 C CB -2.287 25.518 27.740 0.108 0.000 1.989 149 C HN 0.895 nan 8.230 nan 0.000 0.491 150 T N 1.405 115.958 114.554 -0.003 0.000 2.821 150 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 150 T C 1.873 176.484 174.700 -0.147 0.000 1.046 150 T CA 2.289 64.310 62.100 -0.131 0.000 1.139 150 T CB -0.633 68.289 68.868 0.090 0.000 0.871 150 T HN 0.713 nan 8.240 nan 0.000 0.454 151 T N 2.522 117.050 114.554 -0.043 0.000 2.708 151 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 151 T C 1.982 176.663 174.700 -0.033 0.000 1.037 151 T CA 0.959 63.046 62.100 -0.021 0.000 1.146 151 T CB -0.383 68.498 68.868 0.021 0.000 0.865 151 T HN 0.403 nan 8.240 nan 0.000 0.435 152 N N 1.161 119.859 118.700 -0.004 0.000 2.289 152 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 152 N C 2.205 177.673 175.510 -0.070 0.000 1.016 152 N CA 1.510 54.564 53.050 0.006 0.000 0.872 152 N CB -0.172 38.376 38.487 0.102 0.000 0.973 152 N HN 0.519 nan 8.380 nan 0.000 0.433 153 S N 0.117 115.674 115.700 -0.239 0.000 2.428 153 S HA -0.034 4.436 4.470 -0.000 0.000 0.230 153 S C 1.720 176.226 174.600 -0.157 0.000 1.014 153 S CA 0.496 58.499 58.200 -0.329 0.000 0.957 153 S CB 0.087 62.687 63.200 -1.000 0.000 0.784 153 S HN 0.177 nan 8.310 nan 0.000 0.499 154 I N 0.587 121.083 120.570 -0.123 0.000 4.244 154 I HA 0.503 4.673 4.170 -0.000 0.000 0.318 154 I C 2.244 178.358 176.117 -0.005 0.000 1.282 154 I CA 0.270 61.544 61.300 -0.043 0.000 1.276 154 I CB -0.157 37.816 38.000 -0.045 0.000 1.183 154 I HN 0.234 nan 8.210 nan 0.000 0.431 155 A N 1.857 124.669 122.820 -0.013 0.000 1.883 155 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 155 A C -0.179 177.413 177.584 0.014 0.000 1.186 155 A CA 2.113 54.151 52.037 0.002 0.000 0.624 155 A CB -2.112 16.887 19.000 -0.002 0.000 0.822 155 A HN 0.337 nan 8.150 nan 0.000 0.444 156 P HA -0.082 nan 4.420 nan 0.000 0.220 156 P C 1.222 178.541 177.300 0.031 0.000 1.148 156 P CA 0.835 63.949 63.100 0.023 0.000 0.803 156 P CB -0.065 31.652 31.700 0.029 0.000 0.782 157 I N -1.687 118.911 120.570 0.046 0.000 2.406 157 I HA -0.145 4.025 4.170 -0.000 0.000 0.249 157 I C 2.141 178.302 176.117 0.073 0.000 1.122 157 I CA 0.894 62.235 61.300 0.067 0.000 1.431 157 I CB -0.593 37.480 38.000 0.122 0.000 1.087 157 I HN -0.202 nan 8.210 nan 0.000 0.424 158 V N 1.296 121.249 119.914 0.065 0.000 2.287 158 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 158 V C 2.564 178.711 176.094 0.089 0.000 1.053 158 V CA 1.987 64.331 62.300 0.073 0.000 1.027 158 V CB -0.706 31.142 31.823 0.041 0.000 0.646 158 V HN 0.420 nan 8.190 nan 0.000 0.447 159 K N -0.029 120.408 120.400 0.062 0.000 2.001 159 K HA -0.212 4.108 4.320 -0.000 0.000 0.214 159 K C 2.118 178.759 176.600 0.067 0.000 1.050 159 K CA 2.206 58.536 56.287 0.071 0.000 0.934 159 K CB -0.376 32.146 32.500 0.036 0.000 0.718 159 K HN 0.305 nan 8.250 nan 0.000 0.443 160 V N 1.952 121.880 119.914 0.024 0.000 2.287 160 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 160 V C 2.436 178.499 176.094 -0.052 0.000 1.053 160 V CA 1.862 64.145 62.300 -0.029 0.000 1.027 160 V CB -0.390 31.408 31.823 -0.041 0.000 0.646 160 V HN 0.350 nan 8.190 nan 0.000 0.447 161 L N -0.612 120.638 121.223 0.044 0.000 2.017 161 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 161 L C 2.625 179.548 176.870 0.088 0.000 1.073 161 L CA 2.231 57.151 54.840 0.133 0.000 0.745 161 L CB -0.906 41.295 42.059 0.238 0.000 0.894 161 L HN 0.479 nan 8.230 nan 0.000 0.432 162 H N 0.143 119.230 119.070 0.028 0.000 2.387 162 H HA -0.216 4.340 4.556 -0.000 0.000 0.299 162 H C 2.159 177.461 175.328 -0.043 0.000 1.099 162 H CA 2.048 58.105 56.048 0.015 0.000 1.315 162 H CB 0.085 29.854 29.762 0.011 0.000 1.380 162 H HN 0.296 nan 8.280 nan 0.000 0.513 163 E N -0.450 119.617 120.200 -0.221 0.000 2.051 163 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 163 E C 1.760 178.151 176.600 -0.347 0.000 0.991 163 E CA 1.308 57.546 56.400 -0.270 0.000 0.799 163 E CB 0.159 29.770 29.700 -0.148 0.000 0.748 163 E HN 0.265 nan 8.360 nan 0.000 0.449 164 K N -0.803 119.313 120.400 -0.474 0.000 2.098 164 K HA -0.000 4.320 4.320 -0.000 0.000 0.203 164 K C 1.202 177.329 176.600 -0.788 0.000 1.051 164 K CA 1.048 56.869 56.287 -0.776 0.000 0.957 164 K CB 0.109 31.829 32.500 -1.299 0.000 0.738 164 K HN 0.129 nan 8.250 nan 0.000 0.447 165 F N -0.833 119.073 119.950 -0.072 0.000 2.706 165 F HA 0.411 4.938 4.527 0.000 0.000 0.313 165 F C 0.570 176.334 175.800 -0.060 0.000 1.096 165 F CA -0.314 57.655 58.000 -0.051 0.000 1.219 165 F CB 0.174 39.163 39.000 -0.018 0.000 1.051 165 F HN -0.009 nan 8.300 nan 0.000 0.568 166 G N 2.224 111.012 108.800 -0.021 0.000 3.138 166 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.685 166 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.685 166 G C -0.780 174.214 174.900 0.156 0.000 0.995 166 G CA -0.809 44.266 45.100 -0.041 0.000 0.849 166 G HN 0.241 nan 8.290 nan 0.000 0.537 167 I N 2.540 123.301 120.570 0.319 0.000 2.359 167 I HA 0.302 4.472 4.170 -0.000 0.000 0.294 167 I C 1.422 177.630 176.117 0.151 0.000 0.987 167 I CA -0.929 60.505 61.300 0.224 0.000 1.225 167 I CB 1.652 39.779 38.000 0.212 0.000 1.366 167 I HN 0.343 nan 8.210 nan 0.000 0.466 168 V N 3.671 123.642 119.914 0.095 0.000 2.521 168 V HA 0.148 4.268 4.120 -0.000 0.000 0.239 168 V C 0.590 176.711 176.094 0.044 0.000 1.053 168 V CA 0.851 63.190 62.300 0.064 0.000 1.073 168 V CB 0.376 32.229 31.823 0.049 0.000 0.746 168 V HN 0.738 nan 8.190 nan 0.000 0.476 169 S N -1.769 113.954 115.700 0.039 0.000 2.579 169 S HA 0.792 5.262 4.470 -0.000 0.000 0.272 169 S C -0.389 174.227 174.600 0.026 0.000 1.141 169 S CA -0.076 58.139 58.200 0.025 0.000 0.843 169 S CB 2.231 65.442 63.200 0.018 0.000 1.122 169 S HN 0.667 nan 8.310 nan 0.000 0.468 170 G N 0.818 109.629 108.800 0.018 0.000 2.616 170 G HA2 0.588 4.548 3.960 -0.000 0.000 0.294 170 G HA3 0.588 4.548 3.960 -0.000 0.000 0.294 170 G C -1.952 172.954 174.900 0.010 0.000 1.489 170 G CA -0.614 44.497 45.100 0.017 0.000 0.836 170 G HN 0.491 nan 8.290 nan 0.000 0.527 171 M N 2.436 122.041 119.600 0.007 0.000 2.326 171 M HA 0.469 4.949 4.480 -0.000 0.000 0.292 171 M C -0.790 175.511 176.300 0.001 0.000 1.081 171 M CA -0.978 54.324 55.300 0.003 0.000 0.919 171 M CB 2.496 35.097 32.600 0.001 0.000 1.634 171 M HN 0.583 nan 8.290 nan 0.000 0.451 172 L N 0.573 121.797 121.223 0.002 0.000 2.346 172 L HA 0.845 5.185 4.340 -0.000 0.000 0.274 172 L C -1.223 175.649 176.870 0.004 0.000 1.007 172 L CA -0.265 54.576 54.840 0.001 0.000 0.818 172 L CB 1.610 43.671 42.059 0.003 0.000 1.284 172 L HN 0.607 nan 8.230 nan 0.000 0.424 173 T N 1.617 116.170 114.554 -0.001 0.000 2.890 173 T HA 0.343 4.693 4.350 -0.000 0.000 0.295 173 T C -0.043 174.665 174.700 0.014 0.000 0.993 173 T CA -0.220 61.883 62.100 0.005 0.000 0.979 173 T CB 1.256 70.119 68.868 -0.009 0.000 0.967 173 T HN 0.815 nan 8.240 nan 0.000 0.441 174 T N 2.897 117.483 114.554 0.053 0.000 2.767 174 T HA 0.479 4.829 4.350 -0.000 0.000 0.288 174 T C -0.176 174.572 174.700 0.081 0.000 0.963 174 T CA -0.473 61.685 62.100 0.096 0.000 1.019 174 T CB 0.306 69.305 68.868 0.218 0.000 0.923 174 T HN 0.314 nan 8.240 nan 0.000 0.468 175 V N 7.703 127.630 119.914 0.021 0.000 2.353 175 V HA 0.310 4.430 4.120 -0.000 0.000 0.264 175 V C 0.218 176.322 176.094 0.017 0.000 1.049 175 V CA -0.693 61.612 62.300 0.008 0.000 0.896 175 V CB 0.137 31.930 31.823 -0.049 0.000 1.025 175 V HN 0.818 nan 8.190 nan 0.000 0.475 176 H N 3.003 122.048 119.070 -0.042 0.000 2.469 176 H HA 0.477 5.033 4.556 -0.000 0.000 0.342 176 H C 0.045 175.330 175.328 -0.071 0.000 1.115 176 H CA -0.368 55.642 56.048 -0.062 0.000 1.204 176 H CB 2.125 31.883 29.762 -0.007 0.000 1.492 176 H HN 0.572 nan 8.280 nan 0.000 0.499 177 S N 3.196 118.916 115.700 0.034 0.000 2.584 177 S HA 0.061 4.531 4.470 -0.000 0.000 0.270 177 S C -0.372 174.308 174.600 0.134 0.000 1.346 177 S CA -0.377 57.792 58.200 -0.051 0.000 1.018 177 S CB 0.034 63.103 63.200 -0.217 0.000 0.899 177 S HN 0.482 nan 8.310 nan 0.000 0.542 178 Y N 0.220 120.582 120.300 0.103 0.000 2.330 178 Y HA 0.589 5.139 4.550 -0.000 0.000 0.341 178 Y C 0.757 176.701 175.900 0.072 0.000 1.278 178 Y CA -0.906 57.232 58.100 0.063 0.000 1.453 178 Y CB -0.417 38.056 38.460 0.022 0.000 1.342 178 Y HN 0.631 nan 8.280 nan 0.000 0.590 179 T N -2.621 112.111 114.554 0.296 0.000 2.804 179 T HA 0.315 4.665 4.350 -0.000 0.000 0.290 179 T C 0.179 174.972 174.700 0.155 0.000 1.099 179 T CA -1.059 61.164 62.100 0.205 0.000 1.011 179 T CB 1.143 70.085 68.868 0.123 0.000 1.291 179 T HN 0.577 nan 8.240 nan 0.000 0.523 180 N N 0.374 119.144 118.700 0.118 0.000 2.609 180 N HA -0.023 4.717 4.740 -0.000 0.000 0.190 180 N C 0.790 176.343 175.510 0.071 0.000 1.157 180 N CA 0.601 53.701 53.050 0.083 0.000 0.918 180 N CB -0.290 38.240 38.487 0.072 0.000 0.978 180 N HN 0.719 nan 8.380 nan 0.000 0.448 181 D N -0.179 120.269 120.400 0.080 0.000 2.349 181 D HA 0.028 4.668 4.640 -0.000 0.000 0.215 181 D C 0.628 177.017 176.300 0.149 0.000 1.016 181 D CA 0.397 54.465 54.000 0.112 0.000 0.870 181 D CB 0.522 41.388 40.800 0.109 0.000 0.917 181 D HN 0.248 nan 8.370 nan 0.000 0.524 182 Q N -0.412 119.428 119.800 0.067 0.000 2.204 182 Q HA 0.449 4.789 4.340 -0.000 0.000 0.175 182 Q C -0.171 175.834 176.000 0.008 0.000 1.020 182 Q CA -0.644 55.161 55.803 0.004 0.000 1.078 182 Q CB 0.838 29.557 28.738 -0.032 0.000 1.228 182 Q HN -0.083 nan 8.270 nan 0.000 0.550 183 R N -0.228 120.245 120.500 -0.045 0.000 2.807 183 R HA 0.296 4.636 4.340 -0.000 0.000 0.276 183 R C 0.665 176.908 176.300 -0.095 0.000 0.979 183 R CA -0.451 55.624 56.100 -0.041 0.000 0.928 183 R CB 1.040 31.329 30.300 -0.017 0.000 1.191 183 R HN 0.419 nan 8.270 nan 0.000 0.471 184 V N 1.179 121.044 119.914 -0.081 0.000 2.283 184 V HA -0.000 4.120 4.120 -0.000 0.000 0.243 184 V C 1.075 177.118 176.094 -0.083 0.000 1.039 184 V CA 1.537 63.776 62.300 -0.101 0.000 1.016 184 V CB -0.157 31.625 31.823 -0.069 0.000 0.650 184 V HN 0.430 nan 8.190 nan 0.000 0.449 185 L N -0.966 120.224 121.223 -0.054 0.000 2.303 185 L HA 0.467 4.807 4.340 -0.000 0.000 0.256 185 L C -0.938 175.913 176.870 -0.032 0.000 1.034 185 L CA -1.123 53.692 54.840 -0.043 0.000 0.832 185 L CB 1.537 43.577 42.059 -0.032 0.000 1.403 185 L HN 0.023 nan 8.230 nan 0.000 0.419 186 D N 2.841 123.225 120.400 -0.026 0.000 2.660 186 D HA 0.175 4.815 4.640 -0.000 0.000 0.253 186 D C -0.591 175.705 176.300 -0.007 0.000 1.256 186 D CA 1.089 55.079 54.000 -0.018 0.000 0.914 186 D CB 0.068 40.859 40.800 -0.015 0.000 1.137 186 D HN 0.198 nan 8.370 nan 0.000 0.542 187 L N 3.210 124.435 121.223 0.003 0.000 2.424 187 L HA 0.379 4.718 4.340 -0.000 0.000 0.258 187 L C -2.224 174.669 176.870 0.039 0.000 0.995 187 L CA -2.113 52.736 54.840 0.016 0.000 0.821 187 L CB 2.661 44.730 42.059 0.016 0.000 1.383 187 L HN 0.078 nan 8.230 nan 0.000 0.410 191 K N 0.556 120.971 120.400 0.024 0.000 2.009 191 K HA -0.086 4.234 4.320 -0.000 0.000 0.210 191 K C 0.373 177.095 176.600 0.204 0.000 1.049 191 K CA 1.555 57.894 56.287 0.087 0.000 0.929 191 K CB -0.197 32.308 32.500 0.009 0.000 0.714 191 K HN 0.427 nan 8.250 nan 0.000 0.440 192 D N 0.410 121.057 120.400 0.413 0.000 2.339 192 D HA -0.021 4.619 4.640 -0.000 0.000 0.256 192 D C 0.848 177.172 176.300 0.040 0.000 1.214 192 D CA 0.105 54.187 54.000 0.138 0.000 0.877 192 D CB 0.659 41.474 40.800 0.025 0.000 1.111 192 D HN 0.039 nan 8.370 nan 0.000 0.478 193 L N 3.962 125.197 121.223 0.020 0.000 2.362 193 L HA -0.100 4.240 4.340 -0.000 0.000 0.219 193 L C 2.473 179.317 176.870 -0.044 0.000 1.134 193 L CA 0.610 55.450 54.840 -0.001 0.000 0.807 193 L CB -0.042 42.020 42.059 0.005 0.000 0.927 193 L HN 0.316 nan 8.230 nan 0.000 0.447 194 R N -0.190 120.268 120.500 -0.071 0.000 2.080 194 R HA 0.011 4.351 4.340 -0.000 0.000 0.222 194 R C 2.102 178.316 176.300 -0.145 0.000 1.107 194 R CA 0.506 56.556 56.100 -0.083 0.000 0.980 194 R CB -0.213 30.048 30.300 -0.066 0.000 0.879 194 R HN 0.309 nan 8.270 nan 0.000 0.439 195 R N 0.824 121.166 120.500 -0.263 0.000 2.328 195 R HA 0.027 4.367 4.340 -0.000 0.000 0.207 195 R C 1.863 177.931 176.300 -0.387 0.000 1.056 195 R CA 0.745 56.594 56.100 -0.420 0.000 1.016 195 R CB -0.093 29.732 30.300 -0.792 0.000 0.872 195 R HN 0.166 nan 8.270 nan 0.000 0.471 196 A N 1.075 123.759 122.820 -0.227 0.000 2.119 196 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 196 A C 0.649 178.202 177.584 -0.053 0.000 1.152 196 A CA 0.476 52.476 52.037 -0.060 0.000 0.708 196 A CB 0.070 19.077 19.000 0.011 0.000 0.805 196 A HN 0.020 nan 8.150 nan 0.000 0.460 197 R N -0.187 120.268 120.500 -0.075 0.000 2.531 197 R HA 0.473 4.813 4.340 -0.000 0.000 0.273 197 R C 0.304 176.565 176.300 -0.065 0.000 1.070 197 R CA 0.151 56.217 56.100 -0.056 0.000 1.112 197 R CB -0.104 30.167 30.300 -0.049 0.000 1.049 197 R HN 0.205 nan 8.270 nan 0.000 0.508 198 A N 1.826 124.612 122.820 -0.057 0.000 2.558 198 A HA 0.091 4.411 4.320 -0.000 0.000 0.262 198 A C 1.474 179.004 177.584 -0.091 0.000 1.049 198 A CA 0.828 52.822 52.037 -0.072 0.000 0.804 198 A CB -0.304 18.664 19.000 -0.054 0.000 0.957 198 A HN 0.856 nan 8.150 nan 0.000 0.520 199 A N 3.394 126.125 122.820 -0.149 0.000 1.902 199 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 199 A C 2.183 179.661 177.584 -0.176 0.000 1.181 199 A CA 1.996 53.914 52.037 -0.198 0.000 0.623 199 A CB -0.531 18.242 19.000 -0.379 0.000 0.818 199 A HN 1.811 nan 8.150 nan 0.000 0.443 200 A N -0.572 122.115 122.820 -0.222 0.000 2.251 200 A HA 0.359 4.678 4.320 -0.000 0.000 0.209 200 A C 1.432 179.020 177.584 0.007 0.000 1.187 200 A CA 1.091 53.084 52.037 -0.073 0.000 0.823 200 A CB -0.457 18.484 19.000 -0.099 0.000 0.846 200 A HN 1.208 nan 8.150 nan 0.000 0.486 201 V N -4.119 115.787 119.914 -0.014 0.000 3.252 201 V HA 0.394 4.514 4.120 -0.000 0.000 0.320 201 V C -0.474 175.622 176.094 0.003 0.000 1.459 201 V CA -0.637 61.663 62.300 -0.000 0.000 1.095 201 V CB -0.589 31.227 31.823 -0.012 0.000 0.997 201 V HN 0.307 nan 8.190 nan 0.000 0.469 202 N N 0.549 119.253 118.700 0.008 0.000 2.321 202 N HA 0.615 5.355 4.740 -0.000 0.000 0.290 202 N C -1.326 174.195 175.510 0.019 0.000 1.212 202 N CA -0.489 52.565 53.050 0.006 0.000 0.767 202 N CB 2.884 41.366 38.487 -0.010 0.000 1.494 202 N HN 0.156 nan 8.380 nan 0.000 0.479 203 I N 2.069 122.646 120.570 0.012 0.000 2.304 203 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 203 I C -0.212 175.907 176.117 0.003 0.000 1.018 203 I CA -0.311 60.997 61.300 0.014 0.000 1.260 203 I CB 0.637 38.643 38.000 0.009 0.000 1.390 203 I HN 0.246 nan 8.210 nan 0.000 0.475 204 I N 8.889 129.461 120.570 0.004 0.000 2.390 204 I HA 0.335 4.505 4.170 -0.000 0.000 0.283 204 I C -2.460 173.646 176.117 -0.018 0.000 1.016 204 I CA -1.970 59.321 61.300 -0.014 0.000 1.151 204 I CB 1.510 39.495 38.000 -0.026 0.000 1.293 204 I HN 0.204 nan 8.210 nan 0.000 0.458 205 P HA 0.278 nan 4.420 nan 0.000 0.280 205 P C -0.265 177.017 177.300 -0.031 0.000 1.244 205 P CA 0.081 63.170 63.100 -0.019 0.000 0.784 205 P CB 1.390 33.081 31.700 -0.015 0.000 0.913 206 T N 0.234 114.769 114.554 -0.032 0.000 2.649 206 T HA 0.497 4.847 4.350 -0.000 0.000 0.305 206 T C -0.921 173.761 174.700 -0.031 0.000 1.409 206 T CA -0.357 61.718 62.100 -0.042 0.000 1.021 206 T CB 0.239 69.065 68.868 -0.070 0.000 1.726 206 T HN 0.374 nan 8.240 nan 0.000 0.475 207 T N -0.241 114.294 114.554 -0.032 0.000 2.902 207 T HA 0.654 5.004 4.350 -0.000 0.000 0.280 207 T C -0.128 174.557 174.700 -0.025 0.000 0.992 207 T CA -0.463 61.625 62.100 -0.020 0.000 1.015 207 T CB 1.292 70.154 68.868 -0.009 0.000 1.044 207 T HN 0.719 nan 8.240 nan 0.000 0.520 208 T N -0.449 114.101 114.554 -0.007 0.000 2.921 208 T HA 0.560 4.910 4.350 -0.000 0.000 0.297 208 T C 1.258 175.964 174.700 0.010 0.000 1.013 208 T CA -0.130 61.974 62.100 0.006 0.000 0.990 208 T CB 1.014 69.902 68.868 0.035 0.000 1.023 208 T HN 0.891 nan 8.240 nan 0.000 0.447 209 G N 1.943 110.750 108.800 0.011 0.000 2.776 209 G HA2 0.217 4.177 3.960 -0.000 0.000 0.209 209 G HA3 0.217 4.177 3.960 -0.000 0.000 0.209 209 G C 1.312 176.221 174.900 0.015 0.000 1.145 209 G CA 0.614 45.721 45.100 0.012 0.000 0.791 209 G HN 0.923 nan 8.290 nan 0.000 0.530 210 A N 0.443 123.274 122.820 0.018 0.000 2.132 210 A HA 0.579 4.899 4.320 -0.000 0.000 0.213 210 A C 2.595 180.184 177.584 0.008 0.000 1.154 210 A CA 1.295 53.339 52.037 0.012 0.000 0.753 210 A CB -0.227 18.779 19.000 0.010 0.000 0.826 210 A HN 0.494 nan 8.150 nan 0.000 0.469 211 A N 0.553 123.379 122.820 0.009 0.000 1.940 211 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 211 A C 2.085 179.670 177.584 0.002 0.000 1.176 211 A CA 1.916 53.956 52.037 0.006 0.000 0.631 211 A CB -0.236 18.767 19.000 0.006 0.000 0.814 211 A HN 0.537 nan 8.150 nan 0.000 0.446 212 K N -1.461 118.941 120.400 0.003 0.000 2.329 212 K HA 0.330 4.650 4.320 -0.000 0.000 0.198 212 K C 2.244 178.844 176.600 -0.000 0.000 1.085 212 K CA 0.622 56.910 56.287 0.001 0.000 0.961 212 K CB -0.090 32.413 32.500 0.004 0.000 0.971 212 K HN 0.305 nan 8.250 nan 0.000 0.502 213 A N 1.735 124.558 122.820 0.004 0.000 1.978 213 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 213 A C 2.323 179.907 177.584 -0.001 0.000 1.170 213 A CA 1.292 53.332 52.037 0.005 0.000 0.636 213 A CB -0.784 18.225 19.000 0.015 0.000 0.810 213 A HN 0.041 nan 8.150 nan 0.000 0.448 214 V N -0.226 119.686 119.914 -0.004 0.000 2.380 214 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 214 V C 2.984 179.067 176.094 -0.019 0.000 1.063 214 V CA 2.026 64.320 62.300 -0.010 0.000 1.055 214 V CB -1.156 30.661 31.823 -0.010 0.000 0.657 214 V HN 0.630 nan 8.190 nan 0.000 0.455 215 A N -0.718 122.090 122.820 -0.021 0.000 2.067 215 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 215 A C 2.173 179.742 177.584 -0.025 0.000 1.158 215 A CA 1.250 53.269 52.037 -0.030 0.000 0.661 215 A CB -0.433 18.551 19.000 -0.028 0.000 0.801 215 A HN 0.528 nan 8.150 nan 0.000 0.452 216 L N -0.270 120.942 121.223 -0.017 0.000 2.141 216 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 216 L C 2.359 179.218 176.870 -0.020 0.000 1.094 216 L CA 1.491 56.321 54.840 -0.017 0.000 0.763 216 L CB -0.235 41.817 42.059 -0.012 0.000 0.908 216 L HN 0.469 nan 8.230 nan 0.000 0.437 217 V N -5.105 114.799 119.914 -0.018 0.000 3.565 217 V HA 0.159 4.279 4.120 -0.000 0.000 0.260 217 V C 0.847 176.930 176.094 -0.018 0.000 1.231 217 V CA -0.095 62.195 62.300 -0.017 0.000 1.100 217 V CB 0.713 32.529 31.823 -0.011 0.000 0.807 217 V HN 0.036 nan 8.190 nan 0.000 0.454 218 V N 1.694 121.591 119.914 -0.028 0.000 2.383 218 V HA 0.372 4.492 4.120 -0.000 0.000 0.261 218 V C -1.801 174.252 176.094 -0.068 0.000 0.987 218 V CA -0.876 61.398 62.300 -0.043 0.000 0.853 218 V CB 0.961 32.755 31.823 -0.048 0.000 1.095 218 V HN 0.224 nan 8.190 nan 0.000 0.461 219 P HA -0.151 nan 4.420 nan 0.000 0.217 219 P C 1.259 178.510 177.300 -0.082 0.000 1.148 219 P CA 1.179 64.249 63.100 -0.051 0.000 0.828 219 P CB 0.383 32.066 31.700 -0.029 0.000 0.783 220 E N -0.999 119.126 120.200 -0.124 0.000 2.265 220 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 220 E C 1.628 178.044 176.600 -0.307 0.000 0.996 220 E CA 0.640 56.916 56.400 -0.206 0.000 0.832 220 E CB -0.847 28.673 29.700 -0.301 0.000 0.756 220 E HN 0.115 nan 8.360 nan 0.000 0.491 221 V N 0.568 120.320 119.914 -0.271 0.000 3.444 221 V HA 0.055 4.175 4.120 -0.000 0.000 0.308 221 V C 0.337 176.372 176.094 -0.098 0.000 1.371 221 V CA -0.302 61.873 62.300 -0.207 0.000 1.141 221 V CB -0.367 31.340 31.823 -0.193 0.000 1.037 221 V HN 0.037 nan 8.190 nan 0.000 0.433 222 K N 0.855 121.206 120.400 -0.081 0.000 2.453 222 K HA 0.260 4.580 4.320 -0.000 0.000 0.280 222 K C 1.149 177.730 176.600 -0.031 0.000 1.045 222 K CA 1.153 57.413 56.287 -0.045 0.000 1.059 222 K CB -0.165 32.313 32.500 -0.036 0.000 0.901 222 K HN 0.517 nan 8.250 nan 0.000 0.475 223 G N 3.769 112.556 108.800 -0.022 0.000 2.157 223 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 223 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 223 G C 0.455 175.349 174.900 -0.010 0.000 0.979 223 G CA 0.557 45.650 45.100 -0.012 0.000 0.650 223 G HN 0.717 nan 8.290 nan 0.000 0.529 224 K N -0.858 119.534 120.400 -0.015 0.000 2.391 224 K HA 0.486 4.806 4.320 -0.000 0.000 0.197 224 K C 0.928 177.527 176.600 -0.002 0.000 1.087 224 K CA 0.050 56.334 56.287 -0.006 0.000 1.012 224 K CB 0.731 33.226 32.500 -0.008 0.000 0.925 224 K HN 0.365 nan 8.250 nan 0.000 0.547 225 L N 0.555 121.774 121.223 -0.006 0.000 2.313 225 L HA 0.467 4.807 4.340 -0.000 0.000 0.268 225 L C -0.831 176.039 176.870 -0.001 0.000 1.010 225 L CA -0.917 53.922 54.840 -0.002 0.000 0.814 225 L CB 1.577 43.633 42.059 -0.004 0.000 1.304 225 L HN -0.059 nan 8.230 nan 0.000 0.441 226 D N -0.864 119.537 120.400 0.001 0.000 2.653 226 D HA 0.701 5.341 4.640 -0.000 0.000 0.258 226 D C -1.207 175.095 176.300 0.003 0.000 1.252 226 D CA 0.001 54.002 54.000 0.002 0.000 0.777 226 D CB 2.732 43.532 40.800 0.002 0.000 1.339 226 D HN 0.695 nan 8.370 nan 0.000 0.422 227 G N -0.273 108.529 108.800 0.004 0.000 2.559 227 G HA2 0.640 4.600 3.960 -0.000 0.000 0.291 227 G HA3 0.640 4.600 3.960 -0.000 0.000 0.291 227 G C -1.223 173.681 174.900 0.007 0.000 1.424 227 G CA -0.461 44.643 45.100 0.007 0.000 0.786 227 G HN 0.595 nan 8.290 nan 0.000 0.485 228 M N -0.997 118.609 119.600 0.010 0.000 2.755 228 M HA 0.912 5.392 4.480 -0.000 0.000 0.273 228 M C -0.826 175.484 176.300 0.017 0.000 1.278 228 M CA -1.124 54.180 55.300 0.008 0.000 0.819 228 M CB 1.984 34.585 32.600 0.002 0.000 1.694 228 M HN 1.392 nan 8.290 nan 0.000 0.460 229 A N 1.169 123.995 122.820 0.010 0.000 2.380 229 A HA 0.923 5.243 4.320 -0.000 0.000 0.315 229 A C -1.111 176.480 177.584 0.010 0.000 1.101 229 A CA -0.850 51.200 52.037 0.021 0.000 0.771 229 A CB 1.428 20.425 19.000 -0.006 0.000 1.287 229 A HN 0.849 nan 8.150 nan 0.000 0.436 230 I N 2.554 123.141 120.570 0.029 0.000 2.493 230 I HA 0.251 4.421 4.170 -0.000 0.000 0.279 230 I C -0.402 175.741 176.117 0.044 0.000 1.045 230 I CA -0.684 60.628 61.300 0.021 0.000 1.106 230 I CB 1.195 39.203 38.000 0.014 0.000 1.216 230 I HN 0.578 nan 8.210 nan 0.000 0.459 231 R N 4.854 125.372 120.500 0.030 0.000 2.389 231 R HA 0.458 4.798 4.340 -0.000 0.000 0.295 231 R C -0.296 176.048 176.300 0.074 0.000 1.075 231 R CA -0.201 55.934 56.100 0.058 0.000 1.005 231 R CB 1.517 31.831 30.300 0.024 0.000 0.987 231 R HN 0.502 nan 8.270 nan 0.000 0.452 232 V N 0.400 120.372 119.914 0.097 0.000 3.074 232 V HA 0.521 4.641 4.120 -0.000 0.000 0.314 232 V C -2.404 173.783 176.094 0.155 0.000 1.117 232 V CA -2.688 59.668 62.300 0.092 0.000 1.014 232 V CB 2.338 34.190 31.823 0.048 0.000 1.057 232 V HN 0.437 nan 8.190 nan 0.000 0.438 233 P HA 0.158 nan 4.420 nan 0.000 0.251 233 P C -0.141 177.228 177.300 0.113 0.000 1.624 233 P CA 0.633 63.900 63.100 0.278 0.000 0.907 233 P CB -0.954 30.854 31.700 0.181 0.000 1.867 234 T N -3.605 110.835 114.554 -0.191 0.000 2.863 234 T HA 0.422 4.772 4.350 -0.000 0.000 0.285 234 T C -2.167 172.004 174.700 -0.883 0.000 1.009 234 T CA -2.480 59.416 62.100 -0.339 0.000 0.989 234 T CB 2.469 71.224 68.868 -0.188 0.000 1.004 234 T HN -0.172 nan 8.240 nan 0.000 0.455 235 P HA 0.158 nan 4.420 nan 0.000 0.222 235 P C -0.197 176.893 177.300 -0.350 0.000 1.153 235 P CA 0.910 63.644 63.100 -0.610 0.000 0.798 235 P CB 0.167 31.745 31.700 -0.204 0.000 0.796 236 D N -1.991 118.245 120.400 -0.272 0.000 2.706 236 D HA 0.505 5.145 4.640 -0.000 0.000 0.225 236 D C -1.231 174.970 176.300 -0.165 0.000 1.241 236 D CA 0.253 54.149 54.000 -0.174 0.000 0.784 236 D CB 1.408 42.137 40.800 -0.119 0.000 1.521 236 D HN 0.152 nan 8.370 nan 0.000 0.461 237 G N 0.992 109.685 108.800 -0.179 0.000 3.226 237 G HA2 0.430 4.390 3.960 -0.000 0.000 0.685 237 G HA3 0.430 4.390 3.960 -0.000 0.000 0.685 237 G C -0.940 173.794 174.900 -0.276 0.000 1.207 237 G CA -0.234 44.765 45.100 -0.168 0.000 0.877 237 G HN 0.528 nan 8.290 nan 0.000 0.585 238 S N 0.257 115.678 115.700 -0.465 0.000 2.651 238 S HA 0.866 5.336 4.470 -0.000 0.000 0.279 238 S C -0.642 173.688 174.600 -0.450 0.000 1.148 238 S CA -0.582 57.244 58.200 -0.624 0.000 0.837 238 S CB 2.245 64.699 63.200 -1.243 0.000 1.138 238 S HN 1.486 nan 8.310 nan 0.000 0.478 239 I N 1.442 121.848 120.570 -0.273 0.000 2.610 239 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 239 I C -1.351 174.736 176.117 -0.049 0.000 1.163 239 I CA -0.138 61.020 61.300 -0.237 0.000 1.044 239 I CB 1.879 39.388 38.000 -0.818 0.000 1.251 239 I HN 0.565 nan 8.210 nan 0.000 0.424 240 T N 4.810 119.403 114.554 0.065 0.000 2.744 240 T HA 0.215 4.565 4.350 -0.000 0.000 0.291 240 T C -0.628 174.019 174.700 -0.089 0.000 0.957 240 T CA -0.108 62.007 62.100 0.024 0.000 1.002 240 T CB 0.752 69.633 68.868 0.021 0.000 0.919 240 T HN 0.474 nan 8.240 nan 0.000 0.468 241 D N 3.442 123.794 120.400 -0.081 0.000 2.454 241 D HA 0.313 4.953 4.640 -0.000 0.000 0.225 241 D C -0.932 175.336 176.300 -0.053 0.000 1.081 241 D CA -0.688 53.254 54.000 -0.097 0.000 0.864 241 D CB 0.403 41.144 40.800 -0.100 0.000 1.040 241 D HN 0.225 nan 8.370 nan 0.000 0.517 242 L N 3.569 124.765 121.223 -0.044 0.000 2.272 242 L HA 0.533 4.873 4.340 -0.000 0.000 0.289 242 L C -0.618 176.246 176.870 -0.010 0.000 1.032 242 L CA -0.078 54.754 54.840 -0.014 0.000 0.810 242 L CB 1.750 43.814 42.059 0.009 0.000 1.205 242 L HN 0.244 nan 8.230 nan 0.000 0.422 243 T N 4.930 119.480 114.554 -0.006 0.000 2.788 243 T HA 0.540 4.890 4.350 -0.000 0.000 0.296 243 T C -0.979 173.726 174.700 0.007 0.000 1.009 243 T CA -0.267 61.830 62.100 -0.005 0.000 0.949 243 T CB 1.170 70.031 68.868 -0.011 0.000 0.946 243 T HN 0.427 nan 8.240 nan 0.000 0.453 244 V N 5.143 125.066 119.914 0.015 0.000 2.656 244 V HA 0.632 4.752 4.120 -0.000 0.000 0.307 244 V C -1.065 175.043 176.094 0.024 0.000 1.051 244 V CA -1.112 61.205 62.300 0.028 0.000 0.893 244 V CB 1.928 33.782 31.823 0.052 0.000 0.999 244 V HN 0.744 nan 8.190 nan 0.000 0.426 245 L N 7.377 128.617 121.223 0.028 0.000 2.261 245 L HA 0.547 4.887 4.340 -0.000 0.000 0.289 245 L C -0.167 176.729 176.870 0.044 0.000 1.059 245 L CA 0.651 55.505 54.840 0.024 0.000 0.816 245 L CB 1.223 43.294 42.059 0.020 0.000 1.191 245 L HN 0.537 nan 8.230 nan 0.000 0.431 246 V N 5.232 125.169 119.914 0.038 0.000 3.134 246 V HA 0.284 4.404 4.120 -0.000 0.000 0.313 246 V C 1.026 177.157 176.094 0.063 0.000 1.069 246 V CA -0.101 62.241 62.300 0.070 0.000 1.048 246 V CB 1.842 33.699 31.823 0.056 0.000 1.119 246 V HN 0.943 nan 8.190 nan 0.000 0.461 247 E N 0.928 121.180 120.200 0.088 0.000 2.166 247 E HA 0.094 4.444 4.350 -0.000 0.000 0.192 247 E C 0.087 176.725 176.600 0.063 0.000 0.967 247 E CA 0.357 56.796 56.400 0.066 0.000 0.840 247 E CB 0.286 30.023 29.700 0.062 0.000 0.795 247 E HN 0.498 nan 8.360 nan 0.000 0.470 248 K N 1.387 121.847 120.400 0.101 0.000 2.098 248 K HA 0.190 4.510 4.320 -0.000 0.000 0.261 248 K C -0.124 176.503 176.600 0.045 0.000 0.987 248 K CA -0.406 55.939 56.287 0.098 0.000 0.916 248 K CB 1.261 33.871 32.500 0.184 0.000 1.039 248 K HN -0.094 nan 8.250 nan 0.000 0.455 249 E N 2.172 122.387 120.200 0.024 0.000 2.290 249 E HA 0.062 4.412 4.350 -0.000 0.000 0.277 249 E C -0.443 176.130 176.600 -0.045 0.000 1.035 249 E CA 0.320 56.710 56.400 -0.017 0.000 0.873 249 E CB 1.014 30.712 29.700 -0.004 0.000 1.029 249 E HN 0.630 nan 8.360 nan 0.000 0.419 250 T N 0.130 114.610 114.554 -0.124 0.000 2.645 250 T HA 0.662 5.012 4.350 -0.000 0.000 0.273 250 T C 0.011 174.634 174.700 -0.127 0.000 0.960 250 T CA -0.868 61.123 62.100 -0.183 0.000 1.051 250 T CB 1.595 70.165 68.868 -0.496 0.000 1.366 250 T HN 0.465 nan 8.240 nan 0.000 0.536 251 T N -2.361 112.117 114.554 -0.126 0.000 2.868 251 T HA 0.516 4.866 4.350 -0.000 0.000 0.306 251 T C 0.986 175.651 174.700 -0.059 0.000 1.224 251 T CA -0.619 61.441 62.100 -0.068 0.000 1.012 251 T CB 1.163 70.015 68.868 -0.027 0.000 1.221 251 T HN 0.267 nan 8.240 nan 0.000 0.499 252 V N 1.232 121.133 119.914 -0.023 0.000 2.287 252 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 252 V C 2.640 178.764 176.094 0.049 0.000 1.053 252 V CA 2.343 64.651 62.300 0.013 0.000 1.027 252 V CB -1.086 30.750 31.823 0.022 0.000 0.646 252 V HN 0.952 nan 8.190 nan 0.000 0.447 253 E N 0.019 120.244 120.200 0.042 0.000 2.085 253 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 253 E C 2.255 178.895 176.600 0.067 0.000 0.994 253 E CA 1.639 58.075 56.400 0.060 0.000 0.801 253 E CB -0.283 29.442 29.700 0.042 0.000 0.743 253 E HN 0.690 nan 8.360 nan 0.000 0.453 254 E N 0.176 120.406 120.200 0.051 0.000 2.106 254 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 254 E C 1.964 178.651 176.600 0.145 0.000 0.984 254 E CA 0.940 57.392 56.400 0.087 0.000 0.806 254 E CB 0.187 29.939 29.700 0.087 0.000 0.750 254 E HN 0.090 nan 8.360 nan 0.000 0.458 255 V N 1.603 121.569 119.914 0.087 0.000 2.295 255 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 255 V C 1.979 178.156 176.094 0.139 0.000 1.049 255 V CA 2.096 64.480 62.300 0.139 0.000 1.024 255 V CB -0.703 31.149 31.823 0.048 0.000 0.648 255 V HN 0.339 nan 8.190 nan 0.000 0.447 256 N N 0.117 118.926 118.700 0.182 0.000 2.058 256 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 256 N C 1.982 177.565 175.510 0.120 0.000 1.037 256 N CA 1.266 54.474 53.050 0.264 0.000 0.848 256 N CB -0.272 38.423 38.487 0.347 0.000 1.021 256 N HN 0.477 nan 8.380 nan 0.000 0.422 257 A N 0.920 123.784 122.820 0.072 0.000 1.908 257 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 257 A C 2.411 179.966 177.584 -0.048 0.000 1.181 257 A CA 1.236 53.269 52.037 -0.008 0.000 0.627 257 A CB -0.813 18.196 19.000 0.016 0.000 0.818 257 A HN 0.130 nan 8.150 nan 0.000 0.445 258 V N -0.329 119.586 119.914 0.001 0.000 2.407 258 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 258 V C 2.653 178.680 176.094 -0.113 0.000 1.055 258 V CA 1.965 64.248 62.300 -0.029 0.000 1.049 258 V CB -0.519 31.344 31.823 0.067 0.000 0.662 258 V HN 0.507 nan 8.190 nan 0.000 0.455 259 M N -0.643 118.846 119.600 -0.185 0.000 2.156 259 M HA -0.093 4.387 4.480 -0.000 0.000 0.264 259 M C 2.160 178.313 176.300 -0.245 0.000 1.067 259 M CA 1.547 56.640 55.300 -0.346 0.000 1.131 259 M CB -1.093 30.917 32.600 -0.983 0.000 1.368 259 M HN 0.268 nan 8.290 nan 0.000 0.416 260 K N 0.377 120.603 120.400 -0.290 0.000 2.063 260 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 260 K C 1.885 178.316 176.600 -0.281 0.000 1.048 260 K CA 1.833 57.800 56.287 -0.534 0.000 0.928 260 K CB 0.014 32.010 32.500 -0.841 0.000 0.713 260 K HN 0.204 nan 8.250 nan 0.000 0.442 261 E N 0.221 120.302 120.200 -0.199 0.000 2.049 261 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 261 E C 1.711 178.249 176.600 -0.104 0.000 1.007 261 E CA 1.764 58.085 56.400 -0.131 0.000 0.809 261 E CB -0.251 29.386 29.700 -0.105 0.000 0.749 261 E HN 0.402 nan 8.360 nan 0.000 0.450 262 A N -0.087 122.671 122.820 -0.104 0.000 1.908 262 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 262 A C 2.495 180.051 177.584 -0.046 0.000 1.181 262 A CA 2.665 54.658 52.037 -0.074 0.000 0.627 262 A CB -1.480 17.470 19.000 -0.082 0.000 0.818 262 A HN 0.544 nan 8.150 nan 0.000 0.445 263 T N -2.380 112.145 114.554 -0.049 0.000 3.007 263 T HA -0.035 4.315 4.350 -0.000 0.000 0.270 263 T C 1.250 175.952 174.700 0.003 0.000 1.107 263 T CA 1.500 63.598 62.100 -0.004 0.000 1.118 263 T CB -0.261 68.626 68.868 0.032 0.000 0.889 263 T HN 0.642 nan 8.240 nan 0.000 0.506 264 E N 0.278 120.460 120.200 -0.031 0.000 2.474 264 E HA 0.297 4.647 4.350 -0.000 0.000 0.194 264 E C 1.570 178.164 176.600 -0.010 0.000 1.041 264 E CA 0.164 56.553 56.400 -0.019 0.000 0.874 264 E CB 0.360 30.031 29.700 -0.048 0.000 0.914 264 E HN 0.690 nan 8.360 nan 0.000 0.498 265 G N 1.225 110.017 108.800 -0.013 0.000 2.665 265 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.204 265 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.204 265 G C 1.032 175.931 174.900 -0.001 0.000 1.883 265 G CA 0.016 45.109 45.100 -0.010 0.000 0.734 265 G HN 0.053 nan 8.290 nan 0.000 0.811 266 R N 0.386 120.880 120.500 -0.009 0.000 2.103 266 R HA 0.040 4.380 4.340 -0.000 0.000 0.242 266 R C 1.903 178.209 176.300 0.010 0.000 1.142 266 R CA 1.693 57.791 56.100 -0.004 0.000 0.960 266 R CB -0.803 29.490 30.300 -0.013 0.000 0.858 266 R HN 0.326 nan 8.270 nan 0.000 0.439 267 L N 0.930 122.162 121.223 0.015 0.000 2.629 267 L HA 0.199 4.539 4.340 -0.000 0.000 0.230 267 L C 0.499 177.415 176.870 0.076 0.000 1.151 267 L CA -0.345 54.519 54.840 0.039 0.000 0.924 267 L CB -0.102 41.975 42.059 0.030 0.000 1.137 267 L HN 0.169 nan 8.230 nan 0.000 0.457 268 K N 1.312 121.753 120.400 0.068 0.000 2.430 268 K HA 0.085 4.405 4.320 -0.000 0.000 0.280 268 K C 1.181 177.870 176.600 0.148 0.000 1.063 268 K CA 1.000 57.349 56.287 0.104 0.000 1.071 268 K CB 0.156 32.695 32.500 0.065 0.000 0.899 268 K HN 0.309 nan 8.250 nan 0.000 0.473 269 G N 3.937 112.908 108.800 0.286 0.000 2.199 269 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 269 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 269 G C 0.559 175.637 174.900 0.297 0.000 0.982 269 G CA 0.200 45.458 45.100 0.263 0.000 0.632 269 G HN 0.559 nan 8.290 nan 0.000 0.529 270 I N 0.154 120.900 120.570 0.294 0.000 2.900 270 I HA 0.359 4.529 4.170 -0.000 0.000 0.251 270 I C 1.054 177.353 176.117 0.303 0.000 1.102 270 I CA 0.511 61.952 61.300 0.234 0.000 1.457 270 I CB -0.439 37.630 38.000 0.114 0.000 1.285 270 I HN 0.027 nan 8.210 nan 0.000 0.459 271 I N 1.257 121.940 120.570 0.187 0.000 2.378 271 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 271 I C 0.529 176.553 176.117 -0.156 0.000 0.992 271 I CA -0.232 61.105 61.300 0.061 0.000 1.154 271 I CB 0.844 38.884 38.000 0.067 0.000 1.315 271 I HN 0.005 nan 8.210 nan 0.000 0.448 272 G N 4.955 113.412 108.800 -0.572 0.000 2.502 272 G HA2 0.395 4.355 3.960 -0.000 0.000 0.305 272 G HA3 0.395 4.355 3.960 -0.000 0.000 0.305 272 G C -1.729 173.072 174.900 -0.166 0.000 1.190 272 G CA -0.223 44.366 45.100 -0.851 0.000 0.933 272 G HN 0.479 nan 8.290 nan 0.000 0.503 273 Y N 0.880 121.081 120.300 -0.165 0.000 2.376 273 Y HA 0.505 5.055 4.550 -0.000 0.000 0.340 273 Y C -0.257 175.672 175.900 0.048 0.000 0.965 273 Y CA -1.113 57.014 58.100 0.045 0.000 1.078 273 Y CB 1.715 40.203 38.460 0.046 0.000 1.193 273 Y HN 0.562 nan 8.280 nan 0.000 0.452 274 N N 3.773 122.239 118.700 -0.390 0.000 2.225 274 N HA 0.236 4.976 4.740 -0.000 0.000 0.298 274 N C -1.539 173.808 175.510 -0.271 0.000 1.076 274 N CA -0.432 52.491 53.050 -0.213 0.000 0.792 274 N CB 1.866 40.293 38.487 -0.101 0.000 1.498 274 N HN 0.857 nan 8.380 nan 0.000 0.474 275 D N 0.896 121.253 120.400 -0.071 0.000 2.636 275 D HA 0.174 4.814 4.640 -0.000 0.000 0.270 275 D C -0.636 175.667 176.300 0.005 0.000 1.430 275 D CA -0.006 53.982 54.000 -0.020 0.000 0.796 275 D CB 0.244 41.101 40.800 0.094 0.000 1.117 275 D HN 0.378 nan 8.370 nan 0.000 0.480 276 E N 1.313 121.507 120.200 -0.009 0.000 2.212 276 E HA 0.326 4.676 4.350 -0.000 0.000 0.270 276 E C -2.393 174.196 176.600 -0.018 0.000 0.956 276 E CA -2.009 54.386 56.400 -0.009 0.000 0.825 276 E CB 2.175 31.865 29.700 -0.016 0.000 1.167 276 E HN -0.006 nan 8.360 nan 0.000 0.400 277 P HA 0.139 nan 4.420 nan 0.000 0.244 277 P C -0.108 177.168 177.300 -0.041 0.000 1.769 277 P CA 0.091 63.188 63.100 -0.006 0.000 1.102 277 P CB -0.683 31.017 31.700 0.000 0.000 1.937 278 I N 0.697 121.214 120.570 -0.089 0.000 2.797 278 I HA 0.632 4.802 4.170 -0.000 0.000 0.310 278 I C 0.303 176.238 176.117 -0.305 0.000 0.990 278 I CA -1.215 59.951 61.300 -0.223 0.000 1.228 278 I CB 1.566 39.353 38.000 -0.355 0.000 1.406 278 I HN -0.007 nan 8.210 nan 0.000 0.534 279 V N 0.345 120.010 119.914 -0.414 0.000 3.164 279 V HA 0.471 4.591 4.120 -0.000 0.000 0.313 279 V C 1.201 176.872 176.094 -0.705 0.000 1.188 279 V CA 0.045 62.096 62.300 -0.414 0.000 1.058 279 V CB 0.966 32.707 31.823 -0.136 0.000 1.110 279 V HN 1.021 nan 8.190 nan 0.000 0.453 280 S N 0.842 116.276 115.700 -0.444 0.000 2.380 280 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 280 S C 1.910 176.354 174.600 -0.261 0.000 1.043 280 S CA 2.176 60.191 58.200 -0.309 0.000 1.038 280 S CB -1.379 61.834 63.200 0.022 0.000 0.872 280 S HN 1.832 nan 8.310 nan 0.000 0.456 281 S N 1.836 117.418 115.700 -0.197 0.000 2.469 281 S HA -0.116 4.354 4.470 -0.000 0.000 0.238 281 S C 1.171 175.670 174.600 -0.168 0.000 0.998 281 S CA 1.126 59.233 58.200 -0.155 0.000 0.957 281 S CB -0.578 62.551 63.200 -0.118 0.000 0.764 281 S HN 0.517 nan 8.310 nan 0.000 0.514 282 D N 1.742 121.999 120.400 -0.237 0.000 2.323 282 D HA 0.087 4.727 4.640 -0.000 0.000 0.209 282 D C 1.365 177.550 176.300 -0.191 0.000 0.973 282 D CA 0.662 54.533 54.000 -0.216 0.000 0.874 282 D CB -0.102 40.538 40.800 -0.268 0.000 0.930 282 D HN 0.746 nan 8.370 nan 0.000 0.521 283 I N -2.229 118.211 120.570 -0.217 0.000 3.976 283 I HA 0.239 4.409 4.170 -0.000 0.000 0.337 283 I C 0.362 176.476 176.117 -0.005 0.000 1.359 283 I CA -0.395 60.844 61.300 -0.102 0.000 1.098 283 I CB -0.132 37.794 38.000 -0.124 0.000 1.027 283 I HN -0.261 nan 8.210 nan 0.000 0.394 284 I N 2.994 123.540 120.570 -0.039 0.000 2.471 284 I HA 0.418 4.588 4.170 -0.000 0.000 0.286 284 I C 1.387 177.505 176.117 0.002 0.000 1.079 284 I CA 0.630 61.930 61.300 -0.000 0.000 1.398 284 I CB 0.618 38.578 38.000 -0.067 0.000 1.403 284 I HN 0.554 nan 8.210 nan 0.000 0.530 285 G N 3.472 112.287 108.800 0.024 0.000 2.179 285 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 285 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 285 G C 0.282 175.207 174.900 0.041 0.000 0.990 285 G CA 0.049 45.060 45.100 -0.149 0.000 0.646 285 G HN 0.688 nan 8.290 nan 0.000 0.517 286 T N -0.807 113.855 114.554 0.180 0.000 2.913 286 T HA 0.511 4.861 4.350 -0.000 0.000 0.297 286 T C 1.575 176.427 174.700 0.255 0.000 1.029 286 T CA 0.921 63.147 62.100 0.211 0.000 1.104 286 T CB 1.589 70.633 68.868 0.294 0.000 0.964 286 T HN 0.909 nan 8.240 nan 0.000 0.532 287 T N -1.183 113.372 114.554 0.002 0.000 3.065 287 T HA 0.214 4.564 4.350 -0.000 0.000 0.252 287 T C 0.371 175.007 174.700 -0.107 0.000 1.099 287 T CA -0.470 61.566 62.100 -0.107 0.000 1.063 287 T CB -0.512 68.220 68.868 -0.226 0.000 0.948 287 T HN 0.477 nan 8.240 nan 0.000 0.506 288 F N 2.372 122.384 119.950 0.102 0.000 2.545 288 F HA 0.338 4.865 4.527 -0.000 0.000 0.348 288 F C 1.936 177.802 175.800 0.111 0.000 1.163 288 F CA -0.397 57.661 58.000 0.097 0.000 1.331 288 F CB 0.421 39.494 39.000 0.121 0.000 1.138 288 F HN -0.034 nan 8.300 nan 0.000 0.602 289 S N 0.241 116.120 115.700 0.299 0.000 2.414 289 S HA 0.222 4.692 4.470 -0.000 0.000 0.227 289 S C 0.710 175.418 174.600 0.180 0.000 1.022 289 S CA 0.885 59.197 58.200 0.187 0.000 0.958 289 S CB -0.133 63.132 63.200 0.108 0.000 0.797 289 S HN 0.905 nan 8.310 nan 0.000 0.493 290 G N 0.225 109.153 108.800 0.213 0.000 2.703 290 G HA2 0.604 4.564 3.960 -0.000 0.000 0.294 290 G HA3 0.604 4.564 3.960 -0.000 0.000 0.294 290 G C -1.676 173.315 174.900 0.152 0.000 1.451 290 G CA -0.807 44.402 45.100 0.182 0.000 0.869 290 G HN 0.175 nan 8.290 nan 0.000 0.516 291 I N 1.566 122.242 120.570 0.177 0.000 2.411 291 I HA 0.265 4.435 4.170 -0.000 0.000 0.284 291 I C -0.585 175.603 176.117 0.117 0.000 1.012 291 I CA -0.675 60.670 61.300 0.075 0.000 1.119 291 I CB 1.811 39.872 38.000 0.102 0.000 1.261 291 I HN 0.485 nan 8.210 nan 0.000 0.448 292 F N 6.213 126.135 119.950 -0.047 0.000 2.571 292 F HA 0.077 4.604 4.527 -0.000 0.000 0.384 292 F C 0.486 176.191 175.800 -0.158 0.000 1.058 292 F CA 0.171 58.128 58.000 -0.071 0.000 1.200 292 F CB 0.335 39.312 39.000 -0.039 0.000 1.077 292 F HN 0.411 nan 8.300 nan 0.000 0.558 293 D N 5.545 125.485 120.400 -0.767 0.000 2.443 293 D HA 0.313 4.953 4.640 -0.000 0.000 0.221 293 D C 0.710 176.561 176.300 -0.748 0.000 1.097 293 D CA 0.074 53.766 54.000 -0.512 0.000 0.865 293 D CB 1.409 42.092 40.800 -0.194 0.000 1.034 293 D HN 0.685 nan 8.370 nan 0.000 0.511 294 A N 2.650 125.128 122.820 -0.569 0.000 2.121 294 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 294 A C 1.928 179.437 177.584 -0.124 0.000 1.154 294 A CA 1.691 53.585 52.037 -0.239 0.000 0.679 294 A CB -0.545 18.414 19.000 -0.068 0.000 0.795 294 A HN 0.603 nan 8.150 nan 0.000 0.458 295 T N -2.860 111.614 114.554 -0.133 0.000 3.118 295 T HA 0.158 4.508 4.350 -0.000 0.000 0.260 295 T C 1.411 176.065 174.700 -0.075 0.000 1.139 295 T CA 1.135 63.197 62.100 -0.063 0.000 1.085 295 T CB -0.319 68.532 68.868 -0.028 0.000 0.934 295 T HN 0.395 nan 8.240 nan 0.000 0.518 296 I N 0.700 121.186 120.570 -0.141 0.000 4.035 296 I HA 0.095 4.265 4.170 -0.000 0.000 0.321 296 I C 0.432 176.477 176.117 -0.120 0.000 1.289 296 I CA -0.163 61.055 61.300 -0.136 0.000 1.236 296 I CB 0.035 37.919 38.000 -0.194 0.000 1.076 296 I HN 0.107 nan 8.210 nan 0.000 0.418 297 T N 2.887 117.368 114.554 -0.121 0.000 2.905 297 T HA -0.039 4.311 4.350 -0.000 0.000 0.299 297 T C -0.056 174.632 174.700 -0.019 0.000 1.024 297 T CA 0.715 62.791 62.100 -0.040 0.000 1.151 297 T CB -0.039 68.873 68.868 0.073 0.000 0.987 297 T HN 0.346 nan 8.240 nan 0.000 0.535 298 N N 1.308 119.996 118.700 -0.020 0.000 2.308 298 N HA 0.547 5.287 4.740 -0.000 0.000 0.283 298 N C -1.902 173.590 175.510 -0.029 0.000 1.105 298 N CA -0.663 52.373 53.050 -0.024 0.000 0.840 298 N CB 1.633 40.101 38.487 -0.031 0.000 1.633 298 N HN 0.299 nan 8.380 nan 0.000 0.476 299 V N 3.621 123.515 119.914 -0.033 0.000 2.686 299 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 299 V C -0.399 175.673 176.094 -0.036 0.000 1.065 299 V CA -0.690 61.582 62.300 -0.046 0.000 0.894 299 V CB 1.504 33.286 31.823 -0.069 0.000 1.004 299 V HN 0.560 nan 8.190 nan 0.000 0.424 300 I N 0.814 121.364 120.570 -0.033 0.000 2.545 300 I HA 0.878 5.048 4.170 -0.000 0.000 0.292 300 I C 0.825 176.926 176.117 -0.025 0.000 1.040 300 I CA -0.474 60.811 61.300 -0.025 0.000 1.068 300 I CB 1.995 39.983 38.000 -0.020 0.000 1.251 300 I HN 0.838 nan 8.210 nan 0.000 0.424 301 G N 3.415 112.202 108.800 -0.021 0.000 2.160 301 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.251 301 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.251 301 G C 1.101 175.987 174.900 -0.024 0.000 1.008 301 G CA 0.357 45.446 45.100 -0.019 0.000 0.724 301 G HN 2.208 nan 8.290 nan 0.000 0.514 302 G N -0.872 107.907 108.800 -0.034 0.000 2.216 302 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.269 302 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.269 302 G C 1.166 176.030 174.900 -0.060 0.000 0.981 302 G CA 1.800 46.872 45.100 -0.047 0.000 0.658 302 G HN 1.055 nan 8.290 nan 0.000 0.539 303 K N -1.709 118.662 120.400 -0.048 0.000 2.548 303 K HA 0.273 4.593 4.320 -0.000 0.000 0.209 303 K C 0.449 177.026 176.600 -0.040 0.000 1.420 303 K CA -0.299 55.962 56.287 -0.044 0.000 0.985 303 K CB 0.574 33.063 32.500 -0.018 0.000 1.249 303 K HN 0.322 nan 8.250 nan 0.000 0.557 304 L N 3.085 124.287 121.223 -0.034 0.000 2.261 304 L HA 0.254 4.594 4.340 -0.000 0.000 0.289 304 L C -0.574 176.274 176.870 -0.035 0.000 1.059 304 L CA -0.486 54.339 54.840 -0.025 0.000 0.816 304 L CB 1.123 43.171 42.059 -0.018 0.000 1.191 304 L HN -0.121 nan 8.230 nan 0.000 0.431 305 V N 5.090 124.984 119.914 -0.033 0.000 2.628 305 V HA 0.612 4.732 4.120 -0.000 0.000 0.306 305 V C -0.782 175.304 176.094 -0.014 0.000 1.045 305 V CA -0.741 61.538 62.300 -0.035 0.000 0.905 305 V CB 1.807 33.591 31.823 -0.066 0.000 0.997 305 V HN 0.862 nan 8.190 nan 0.000 0.436 306 K N 4.998 125.388 120.400 -0.017 0.000 2.244 306 K HA 0.798 5.118 4.320 -0.000 0.000 0.260 306 K C -1.165 175.423 176.600 -0.021 0.000 0.951 306 K CA -0.568 55.705 56.287 -0.023 0.000 0.826 306 K CB 1.966 34.440 32.500 -0.043 0.000 1.108 306 K HN 1.047 nan 8.250 nan 0.000 0.433 307 V N -0.202 119.700 119.914 -0.021 0.000 3.007 307 V HA 0.950 5.070 4.120 -0.000 0.000 0.311 307 V C -1.132 174.884 176.094 -0.131 0.000 1.120 307 V CA -0.951 61.321 62.300 -0.047 0.000 0.980 307 V CB 1.441 33.362 31.823 0.164 0.000 1.033 307 V HN 0.889 nan 8.190 nan 0.000 0.429 308 A N 1.695 124.348 122.820 -0.279 0.000 2.413 308 A HA 0.940 5.260 4.320 -0.000 0.000 0.307 308 A C -0.423 176.972 177.584 -0.314 0.000 1.087 308 A CA -0.349 51.508 52.037 -0.300 0.000 0.750 308 A CB 2.051 20.812 19.000 -0.399 0.000 1.296 308 A HN 1.661 nan 8.150 nan 0.000 0.423 309 S N 0.626 116.197 115.700 -0.215 0.000 2.733 309 S HA 0.552 5.022 4.470 -0.000 0.000 0.294 309 S C -1.375 173.255 174.600 0.051 0.000 1.149 309 S CA -0.371 57.792 58.200 -0.062 0.000 1.034 309 S CB 0.138 63.349 63.200 0.017 0.000 1.015 309 S HN 0.540 nan 8.310 nan 0.000 0.486 310 W N 4.348 125.706 121.300 0.097 0.000 2.215 310 W HA 0.571 5.231 4.660 -0.000 0.000 0.342 310 W C -0.227 176.480 176.519 0.314 0.000 1.237 310 W CA -0.045 57.380 57.345 0.134 0.000 1.283 310 W CB 0.690 30.165 29.460 0.025 0.000 1.131 310 W HN 0.683 nan 8.180 nan 0.000 0.606 311 Y N -0.790 119.688 120.300 0.296 0.000 2.573 311 Y HA 0.219 4.769 4.550 -0.000 0.000 0.328 311 Y C -1.313 174.683 175.900 0.159 0.000 1.170 311 Y CA -2.241 55.981 58.100 0.202 0.000 1.078 311 Y CB 0.471 39.018 38.460 0.145 0.000 1.341 311 Y HN 0.309 nan 8.280 nan 0.000 0.459 312 D N 3.322 123.869 120.400 0.245 0.000 2.441 312 D HA 0.085 4.725 4.640 -0.000 0.000 0.221 312 D C 0.729 177.156 176.300 0.211 0.000 1.156 312 D CA -0.014 54.082 54.000 0.160 0.000 0.896 312 D CB 0.413 41.363 40.800 0.251 0.000 1.028 312 D HN 0.805 nan 8.370 nan 0.000 0.509 313 N N 3.081 121.812 118.700 0.052 0.000 2.258 313 N HA -0.230 4.510 4.740 -0.000 0.000 0.187 313 N C 0.814 176.446 175.510 0.204 0.000 1.012 313 N CA 1.115 54.255 53.050 0.150 0.000 0.870 313 N CB 0.139 38.565 38.487 -0.102 0.000 0.977 313 N HN 0.550 nan 8.380 nan 0.000 0.434 314 E N -0.485 119.843 120.200 0.214 0.000 2.065 314 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 314 E C 1.514 178.261 176.600 0.245 0.000 0.960 314 E CA 0.352 56.893 56.400 0.235 0.000 0.824 314 E CB -0.182 29.686 29.700 0.281 0.000 0.793 314 E HN 0.244 nan 8.360 nan 0.000 0.459 315 Y N 1.025 121.371 120.300 0.076 0.000 2.286 315 Y HA -0.003 4.547 4.550 -0.000 0.000 0.293 315 Y C 2.147 178.084 175.900 0.062 0.000 1.124 315 Y CA 1.544 59.638 58.100 -0.010 0.000 1.178 315 Y CB -0.277 38.114 38.460 -0.115 0.000 1.010 315 Y HN 0.048 nan 8.280 nan 0.000 0.536 316 G N -1.321 107.599 108.800 0.199 0.000 2.402 316 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.216 316 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.216 316 G C 1.552 176.506 174.900 0.090 0.000 1.162 316 G CA 0.900 46.086 45.100 0.142 0.000 0.777 316 G HN 0.513 nan 8.290 nan 0.000 0.539 317 Y N 2.175 122.507 120.300 0.054 0.000 2.145 317 Y HA -0.144 4.406 4.550 -0.000 0.000 0.286 317 Y C 3.106 178.987 175.900 -0.033 0.000 1.145 317 Y CA 1.901 60.020 58.100 0.030 0.000 1.148 317 Y CB -0.193 38.315 38.460 0.080 0.000 0.981 317 Y HN 0.224 nan 8.280 nan 0.000 0.507 318 S N 0.551 116.248 115.700 -0.004 0.000 2.400 318 S HA -0.207 4.263 4.470 -0.000 0.000 0.232 318 S C 1.769 176.219 174.600 -0.250 0.000 1.025 318 S CA 1.237 59.360 58.200 -0.128 0.000 0.993 318 S CB -0.413 62.736 63.200 -0.084 0.000 0.808 318 S HN 0.563 nan 8.310 nan 0.000 0.478 319 N N 1.003 119.515 118.700 -0.314 0.000 2.166 319 N HA -0.030 4.710 4.740 -0.000 0.000 0.186 319 N C 1.767 177.141 175.510 -0.228 0.000 1.019 319 N CA 0.788 53.660 53.050 -0.297 0.000 0.856 319 N CB -0.104 38.192 38.487 -0.317 0.000 0.993 319 N HN 0.242 nan 8.380 nan 0.000 0.426 320 R N 0.819 121.172 120.500 -0.245 0.000 2.092 320 R HA 0.014 4.354 4.340 -0.000 0.000 0.231 320 R C 2.246 178.372 176.300 -0.290 0.000 1.119 320 R CA 0.396 56.348 56.100 -0.247 0.000 0.970 320 R CB -1.015 29.126 30.300 -0.266 0.000 0.864 320 R HN 0.116 nan 8.270 nan 0.000 0.440 321 V N 0.643 120.334 119.914 -0.371 0.000 2.295 321 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 321 V C 2.508 178.496 176.094 -0.177 0.000 1.049 321 V CA 1.537 63.666 62.300 -0.285 0.000 1.024 321 V CB -0.452 31.224 31.823 -0.245 0.000 0.648 321 V HN 0.013 nan 8.190 nan 0.000 0.447 322 V N 0.169 119.988 119.914 -0.158 0.000 2.515 322 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 322 V C 2.209 178.233 176.094 -0.116 0.000 1.058 322 V CA 1.925 64.155 62.300 -0.115 0.000 1.064 322 V CB -0.716 31.043 31.823 -0.106 0.000 0.675 322 V HN 0.549 nan 8.190 nan 0.000 0.461 323 D N 0.074 120.394 120.400 -0.132 0.000 2.117 323 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 323 D C 2.314 178.546 176.300 -0.114 0.000 0.987 323 D CA 1.797 55.730 54.000 -0.112 0.000 0.829 323 D CB -0.424 40.310 40.800 -0.109 0.000 0.961 323 D HN 0.383 nan 8.370 nan 0.000 0.460 324 T N 1.165 115.639 114.554 -0.132 0.000 2.746 324 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 324 T C 1.934 176.535 174.700 -0.164 0.000 1.039 324 T CA 0.513 62.531 62.100 -0.137 0.000 1.142 324 T CB -0.364 68.419 68.868 -0.142 0.000 0.866 324 T HN 0.035 nan 8.240 nan 0.000 0.444 325 L N 1.466 122.591 121.223 -0.163 0.000 2.042 325 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 325 L C 2.278 179.044 176.870 -0.173 0.000 1.076 325 L CA 1.800 56.524 54.840 -0.193 0.000 0.749 325 L CB -0.550 41.447 42.059 -0.105 0.000 0.893 325 L HN 0.275 nan 8.230 nan 0.000 0.432 326 E N -1.093 119.040 120.200 -0.113 0.000 2.204 326 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 326 E C 2.079 178.627 176.600 -0.087 0.000 0.989 326 E CA 0.709 57.062 56.400 -0.079 0.000 0.824 326 E CB -0.085 29.578 29.700 -0.062 0.000 0.756 326 E HN 0.328 nan 8.360 nan 0.000 0.477 327 L N 0.498 121.656 121.223 -0.109 0.000 2.056 327 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 327 L C 2.127 178.926 176.870 -0.118 0.000 1.078 327 L CA 1.421 56.204 54.840 -0.096 0.000 0.749 327 L CB -0.471 41.533 42.059 -0.092 0.000 0.901 327 L HN 0.161 nan 8.230 nan 0.000 0.433 328 L N -1.539 119.558 121.223 -0.210 0.000 2.456 328 L HA -0.186 4.154 4.340 -0.000 0.000 0.224 328 L C 2.221 178.992 176.870 -0.166 0.000 1.148 328 L CA 0.147 54.814 54.840 -0.288 0.000 0.825 328 L CB -0.435 41.213 42.059 -0.685 0.000 0.937 328 L HN 0.252 nan 8.230 nan 0.000 0.450 329 L N 0.005 121.174 121.223 -0.091 0.000 2.156 329 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 329 L C 1.624 178.510 176.870 0.027 0.000 1.095 329 L CA 1.647 56.506 54.840 0.032 0.000 0.770 329 L CB -0.315 41.761 42.059 0.028 0.000 0.914 329 L HN 0.043 nan 8.230 nan 0.000 0.439 330 K N -0.847 119.549 120.400 -0.007 0.000 2.745 330 K HA 0.266 4.586 4.320 -0.000 0.000 0.223 330 K C -0.224 176.376 176.600 0.000 0.000 1.057 330 K CA 0.241 56.527 56.287 -0.002 0.000 1.217 330 K CB -0.039 32.454 32.500 -0.012 0.000 0.993 330 K HN 0.155 nan 8.250 nan 0.000 0.478 331 M N 0.000 119.608 119.600 0.013 0.000 2.572 331 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 331 M CA 0.000 55.309 55.300 0.014 0.000 0.988 331 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 331 M HN 0.000 nan 8.290 nan 0.000 0.411