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 3mft_1_A DATA FIRST_RESID 5 DATA SEQUENCE DVLFEDVYEL CEVIGKGAFS VVRRCINRET GQQFAVKIVD VAKFTSSPGL DATA SEQUENCE STEDLKREAS ICHMLKHPHI VELLETYSSD GMLYMVFEFM DGADLCFEIV DATA SEQUENCE KRADAGFVYS EAVASHYMRQ ILEALRYCHD NNIIHRDVKP ENVLLASKEN DATA SEQUENCE SAPVKLGDFG VAIQLGESGL VAGGRVGTPH FMAPEVVKRE PYGKPVDVWG DATA SEQUENCE CGVILFILLS GCLPFYGTKE RLFEGIIKGK YKMNPRQWSH ISESAKDLVR DATA SEQUENCE RMLMLDPAER ITVYEALNHP WLKERDRYAY KIHLPETVEQ LRKFNARRKL DATA SEQUENCE KG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.315 176.300 0.024 0.000 2.045 5 D CA 0.000 54.016 54.000 0.026 0.000 0.868 5 D CB 0.000 40.821 40.800 0.035 0.000 0.688 6 V N 0.689 120.627 119.914 0.040 0.000 2.732 6 V HA 0.758 4.895 4.120 0.028 0.000 0.310 6 V C -0.946 175.167 176.094 0.031 0.000 1.053 6 V CA -0.288 62.033 62.300 0.036 0.000 0.957 6 V CB 1.357 33.221 31.823 0.068 0.000 1.018 6 V HN 0.428 nan 8.190 nan 0.000 0.452 7 L N 4.802 126.008 121.223 -0.027 0.000 2.354 7 L HA 0.456 4.813 4.340 0.028 0.000 0.269 7 L C 0.462 177.196 176.870 -0.227 0.000 1.005 7 L CA -0.543 54.253 54.840 -0.073 0.000 0.819 7 L CB 1.851 43.878 42.059 -0.053 0.000 1.311 7 L HN 0.817 nan 8.230 nan 0.000 0.423 8 F N 1.114 120.730 119.950 -0.556 0.000 2.161 8 F HA -0.158 4.386 4.527 0.028 0.000 0.300 8 F C 1.851 177.364 175.800 -0.478 0.000 1.089 8 F CA 1.715 59.175 58.000 -0.900 0.000 1.282 8 F CB 0.173 38.262 39.000 -1.519 0.000 1.010 8 F HN 0.602 nan 8.300 nan 0.000 0.485 9 E N -0.239 119.737 120.200 -0.374 0.000 2.502 9 E HA -0.124 4.243 4.350 0.028 0.000 0.194 9 E C 1.296 177.730 176.600 -0.276 0.000 1.062 9 E CA 0.462 56.676 56.400 -0.310 0.000 0.867 9 E CB -0.103 29.548 29.700 -0.083 0.000 0.888 9 E HN 0.443 nan 8.360 nan 0.000 0.510 10 D N -0.314 119.922 120.400 -0.273 0.000 2.178 10 D HA -0.118 4.539 4.640 0.028 0.000 0.202 10 D C 1.711 177.836 176.300 -0.293 0.000 0.974 10 D CA 0.822 54.690 54.000 -0.220 0.000 0.841 10 D CB 0.246 40.949 40.800 -0.162 0.000 0.953 10 D HN 0.077 nan 8.370 nan 0.000 0.478 11 V N -1.016 118.628 119.914 -0.450 0.000 2.672 11 V HA 0.025 4.162 4.120 0.028 0.000 0.242 11 V C 0.139 175.746 176.094 -0.810 0.000 1.059 11 V CA 0.640 62.566 62.300 -0.624 0.000 1.081 11 V CB -0.096 31.295 31.823 -0.719 0.000 0.752 11 V HN 0.032 nan 8.190 nan 0.000 0.472 12 Y N -0.313 119.604 120.300 -0.637 0.000 2.485 12 Y HA 0.529 5.096 4.550 0.028 0.000 0.345 12 Y C 0.144 175.839 175.900 -0.343 0.000 0.998 12 Y CA -1.105 56.682 58.100 -0.521 0.000 1.059 12 Y CB 1.385 39.363 38.460 -0.803 0.000 1.234 12 Y HN -0.010 nan 8.280 nan 0.000 0.461 13 E N 3.175 123.371 120.200 -0.006 0.000 2.167 13 E HA 0.285 4.652 4.350 0.028 0.000 0.284 13 E C -1.135 175.516 176.600 0.086 0.000 1.016 13 E CA -0.429 55.979 56.400 0.015 0.000 0.817 13 E CB 0.626 30.330 29.700 0.007 0.000 1.080 13 E HN 0.640 nan 8.360 nan 0.000 0.397 14 L N 4.939 126.231 121.223 0.115 0.000 2.477 14 L HA 0.046 4.403 4.340 0.028 0.000 0.272 14 L C 0.057 176.985 176.870 0.096 0.000 1.157 14 L CA -0.380 54.556 54.840 0.160 0.000 0.889 14 L CB 0.212 42.384 42.059 0.188 0.000 1.158 14 L HN 0.743 nan 8.230 nan 0.000 0.473 15 C N 1.541 120.891 119.300 0.084 0.000 2.942 15 C HA 0.371 4.848 4.460 0.028 0.000 0.353 15 C C 0.078 175.099 174.990 0.052 0.000 2.933 15 C CA -0.870 58.177 59.018 0.048 0.000 1.840 15 C CB 0.805 28.554 27.740 0.014 0.000 2.833 15 C HN 0.713 nan 8.230 nan 0.000 0.440 16 E N 0.897 121.120 120.200 0.039 0.000 2.392 16 E HA 0.343 4.710 4.350 0.028 0.000 0.264 16 E C -0.753 175.882 176.600 0.057 0.000 1.024 16 E CA -0.212 56.215 56.400 0.044 0.000 0.903 16 E CB -0.025 29.697 29.700 0.037 0.000 0.963 16 E HN 0.296 nan 8.360 nan 0.000 0.432 17 V N 4.048 123.991 119.914 0.050 0.000 2.540 17 V HA -0.059 4.078 4.120 0.028 0.000 0.297 17 V C 1.085 177.210 176.094 0.052 0.000 1.024 17 V CA 0.641 62.971 62.300 0.050 0.000 1.105 17 V CB -0.136 31.708 31.823 0.034 0.000 0.938 17 V HN 0.678 nan 8.190 nan 0.000 0.482 18 I N 3.056 123.665 120.570 0.065 0.000 2.899 18 I HA 0.334 4.521 4.170 0.028 0.000 0.257 18 I C 1.244 177.383 176.117 0.036 0.000 1.115 18 I CA 0.867 62.205 61.300 0.063 0.000 1.451 18 I CB 0.116 38.177 38.000 0.103 0.000 1.251 18 I HN 0.719 nan 8.210 nan 0.000 0.456 19 G N 0.611 109.433 108.800 0.036 0.000 2.574 19 G HA2 0.578 4.555 3.960 0.028 0.000 0.299 19 G HA3 0.578 4.555 3.960 0.028 0.000 0.299 19 G C -1.121 173.791 174.900 0.020 0.000 1.298 19 G CA -0.313 44.800 45.100 0.022 0.000 0.952 19 G HN -0.090 nan 8.290 nan 0.000 0.477 20 K N 0.878 121.285 120.400 0.011 0.000 2.723 20 K HA 0.413 4.750 4.320 0.028 0.000 0.229 20 K C 0.550 177.145 176.600 -0.008 0.000 1.022 20 K CA -0.537 55.752 56.287 0.003 0.000 1.045 20 K CB 0.895 33.393 32.500 -0.003 0.000 1.227 20 K HN 0.721 nan 8.250 nan 0.000 0.516 21 G N 0.736 109.536 108.800 0.000 0.000 2.486 21 G HA2 0.251 4.228 3.960 0.028 0.000 0.272 21 G HA3 0.251 4.228 3.960 0.028 0.000 0.272 21 G C 0.877 175.723 174.900 -0.090 0.000 1.426 21 G CA 0.324 45.417 45.100 -0.013 0.000 1.058 21 G HN 0.550 nan 8.290 nan 0.000 0.531 22 A N -1.494 121.208 122.820 -0.197 0.000 1.898 22 A HA 0.283 4.620 4.320 0.028 0.000 0.214 22 A C 1.692 178.890 177.584 -0.643 0.000 1.183 22 A CA 1.252 52.958 52.037 -0.551 0.000 0.622 22 A CB -0.173 18.265 19.000 -0.936 0.000 0.824 22 A HN 0.470 nan 8.150 nan 0.000 0.444 23 F N -0.497 119.520 119.950 0.113 0.000 2.728 23 F HA 0.225 4.769 4.527 0.028 0.000 0.314 23 F C 1.188 177.049 175.800 0.101 0.000 1.094 23 F CA 0.249 58.341 58.000 0.152 0.000 1.217 23 F CB 0.124 39.341 39.000 0.362 0.000 1.056 23 F HN 0.174 nan 8.300 nan 0.000 0.577 24 S N -0.653 115.163 115.700 0.193 0.000 2.798 24 S HA 0.854 5.341 4.470 0.028 0.000 0.312 24 S C -0.971 173.655 174.600 0.042 0.000 1.122 24 S CA -0.757 57.503 58.200 0.099 0.000 0.949 24 S CB 2.173 65.434 63.200 0.102 0.000 1.235 24 S HN -0.115 nan 8.310 nan 0.000 0.552 25 V N 0.478 120.404 119.914 0.020 0.000 2.969 25 V HA 0.558 4.695 4.120 0.028 0.000 0.304 25 V C -1.541 174.569 176.094 0.028 0.000 1.192 25 V CA -0.580 61.731 62.300 0.018 0.000 0.962 25 V CB 2.197 34.025 31.823 0.009 0.000 1.045 25 V HN 0.940 nan 8.190 nan 0.000 0.428 26 V N 6.601 126.541 119.914 0.044 0.000 2.435 26 V HA 0.688 4.824 4.120 0.028 0.000 0.290 26 V C -0.061 176.083 176.094 0.084 0.000 1.030 26 V CA -0.637 61.706 62.300 0.071 0.000 0.881 26 V CB 1.778 33.642 31.823 0.068 0.000 0.983 26 V HN 0.877 nan 8.190 nan 0.000 0.445 27 R N 2.400 122.965 120.500 0.108 0.000 2.795 27 R HA 0.571 4.928 4.340 0.028 0.000 0.275 27 R C -0.538 175.848 176.300 0.144 0.000 0.981 27 R CA -1.016 55.151 56.100 0.113 0.000 0.917 27 R CB 2.671 33.030 30.300 0.097 0.000 1.202 27 R HN 0.675 nan 8.270 nan 0.000 0.469 28 R N 1.260 121.828 120.500 0.114 0.000 2.543 28 R HA 0.304 4.661 4.340 0.028 0.000 0.277 28 R C -0.617 175.706 176.300 0.039 0.000 1.074 28 R CA -0.076 56.035 56.100 0.019 0.000 1.076 28 R CB 0.381 30.605 30.300 -0.125 0.000 0.993 28 R HN 0.814 nan 8.270 nan 0.000 0.459 29 C N 2.327 121.656 119.300 0.048 0.000 3.236 29 C HA 0.731 5.207 4.460 0.028 0.000 0.312 29 C C -0.688 174.401 174.990 0.166 0.000 1.374 29 C CA -1.205 57.889 59.018 0.127 0.000 1.455 29 C CB 0.702 28.566 27.740 0.207 0.000 1.834 29 C HN 0.776 nan 8.230 nan 0.000 0.460 30 I N 2.215 122.913 120.570 0.214 0.000 2.499 30 I HA 0.307 4.494 4.170 0.028 0.000 0.288 30 I C -0.217 176.048 176.117 0.247 0.000 1.048 30 I CA -0.251 61.179 61.300 0.217 0.000 1.062 30 I CB 1.375 39.417 38.000 0.069 0.000 1.238 30 I HN 0.772 nan 8.210 nan 0.000 0.426 31 N N 5.856 124.730 118.700 0.291 0.000 2.411 31 N HA 0.028 4.785 4.740 0.028 0.000 0.265 31 N C 1.002 176.444 175.510 -0.113 0.000 1.266 31 N CA 0.550 53.534 53.050 -0.111 0.000 0.889 31 N CB 0.976 39.453 38.487 -0.017 0.000 1.069 31 N HN 0.589 nan 8.380 nan 0.000 0.476 32 R N 2.633 123.002 120.500 -0.218 0.000 2.081 32 R HA -0.097 4.260 4.340 0.028 0.000 0.235 32 R C 1.446 177.684 176.300 -0.105 0.000 1.131 32 R CA 1.010 57.026 56.100 -0.140 0.000 0.960 32 R CB 0.079 30.281 30.300 -0.163 0.000 0.856 32 R HN 0.643 nan 8.270 nan 0.000 0.436 33 E N 0.019 120.142 120.200 -0.127 0.000 2.017 33 E HA -0.149 4.218 4.350 0.028 0.000 0.193 33 E C 2.144 178.716 176.600 -0.046 0.000 0.997 33 E CA 2.152 58.501 56.400 -0.085 0.000 0.804 33 E CB -0.236 29.407 29.700 -0.095 0.000 0.757 33 E HN 0.457 nan 8.360 nan 0.000 0.448 34 T N -3.560 110.978 114.554 -0.027 0.000 3.044 34 T HA 0.238 4.605 4.350 0.028 0.000 0.255 34 T C 1.583 176.297 174.700 0.024 0.000 1.073 34 T CA 1.059 63.166 62.100 0.012 0.000 1.125 34 T CB 0.465 69.363 68.868 0.050 0.000 0.908 34 T HN 0.308 nan 8.240 nan 0.000 0.480 35 G N 1.261 110.078 108.800 0.028 0.000 2.176 35 G HA2 -0.253 3.724 3.960 0.028 0.000 0.253 35 G HA3 -0.253 3.724 3.960 0.028 0.000 0.253 35 G C -0.097 174.829 174.900 0.045 0.000 0.979 35 G CA 0.102 45.218 45.100 0.028 0.000 0.641 35 G HN 0.705 nan 8.290 nan 0.000 0.530 36 Q N 0.611 120.466 119.800 0.093 0.000 2.332 36 Q HA 0.451 4.808 4.340 0.028 0.000 0.263 36 Q C 0.449 176.467 176.000 0.030 0.000 0.979 36 Q CA 0.051 55.873 55.803 0.031 0.000 0.885 36 Q CB 0.645 29.397 28.738 0.023 0.000 1.218 36 Q HN 0.588 nan 8.270 nan 0.000 0.405 37 Q N 1.750 121.437 119.800 -0.188 0.000 2.327 37 Q HA 0.381 4.738 4.340 0.028 0.000 0.254 37 Q C -0.954 174.769 176.000 -0.461 0.000 0.952 37 Q CA 0.341 55.988 55.803 -0.259 0.000 0.884 37 Q CB 0.664 29.113 28.738 -0.481 0.000 1.224 37 Q HN 0.428 nan 8.270 nan 0.000 0.422 38 F N -0.458 119.479 119.950 -0.023 0.000 2.675 38 F HA 0.712 5.256 4.527 0.028 0.000 0.324 38 F C -0.531 175.354 175.800 0.142 0.000 1.106 38 F CA -1.195 56.884 58.000 0.132 0.000 0.970 38 F CB 1.455 40.528 39.000 0.122 0.000 1.385 38 F HN 0.480 nan 8.300 nan 0.000 0.489 39 A N 0.966 124.080 122.820 0.489 0.000 2.331 39 A HA 0.744 5.081 4.320 0.028 0.000 0.320 39 A C -1.735 176.067 177.584 0.363 0.000 1.138 39 A CA -0.783 51.507 52.037 0.421 0.000 0.790 39 A CB 1.578 20.848 19.000 0.451 0.000 1.206 39 A HN 0.650 nan 8.150 nan 0.000 0.470 40 V N 2.753 122.818 119.914 0.252 0.000 2.588 40 V HA 0.558 4.695 4.120 0.028 0.000 0.304 40 V C -0.391 175.793 176.094 0.151 0.000 1.042 40 V CA -0.736 61.667 62.300 0.171 0.000 0.877 40 V CB 1.660 33.487 31.823 0.006 0.000 0.996 40 V HN 0.894 nan 8.190 nan 0.000 0.425 41 K N 7.112 127.631 120.400 0.199 0.000 2.264 41 K HA 0.543 4.880 4.320 0.028 0.000 0.277 41 K C -0.909 175.672 176.600 -0.032 0.000 1.067 41 K CA -0.498 55.870 56.287 0.135 0.000 0.900 41 K CB 0.716 33.386 32.500 0.284 0.000 1.124 41 K HN 0.736 nan 8.250 nan 0.000 0.469 42 I N 5.225 125.728 120.570 -0.111 0.000 2.307 42 I HA 0.181 4.368 4.170 0.028 0.000 0.289 42 I C -0.436 175.564 176.117 -0.196 0.000 1.021 42 I CA -1.070 60.052 61.300 -0.296 0.000 1.224 42 I CB 1.486 39.283 38.000 -0.339 0.000 1.376 42 I HN 0.205 nan 8.210 nan 0.000 0.470 43 V N 4.746 124.520 119.914 -0.233 0.000 2.472 43 V HA 0.189 4.326 4.120 0.028 0.000 0.290 43 V C -0.060 175.948 176.094 -0.143 0.000 1.037 43 V CA -0.538 61.676 62.300 -0.144 0.000 0.908 43 V CB 1.882 33.580 31.823 -0.209 0.000 0.985 43 V HN 0.604 nan 8.190 nan 0.000 0.454 44 D N 3.469 123.858 120.400 -0.019 0.000 2.453 44 D HA 0.237 4.894 4.640 0.028 0.000 0.223 44 D C 0.878 177.211 176.300 0.055 0.000 1.183 44 D CA -0.016 53.993 54.000 0.016 0.000 0.933 44 D CB 1.376 42.224 40.800 0.080 0.000 1.038 44 D HN 0.240 nan 8.370 nan 0.000 0.513 45 V N 3.581 123.489 119.914 -0.011 0.000 2.295 45 V HA -0.229 3.908 4.120 0.028 0.000 0.246 45 V C 2.351 178.484 176.094 0.066 0.000 1.049 45 V CA 2.055 64.356 62.300 0.002 0.000 1.024 45 V CB -0.653 31.148 31.823 -0.038 0.000 0.648 45 V HN 0.652 nan 8.190 nan 0.000 0.447 46 A N -1.080 121.769 122.820 0.049 0.000 2.209 46 A HA -0.090 4.247 4.320 0.028 0.000 0.212 46 A C 2.096 179.717 177.584 0.062 0.000 1.158 46 A CA 1.304 53.370 52.037 0.049 0.000 0.742 46 A CB -0.228 18.794 19.000 0.036 0.000 0.790 46 A HN 0.600 nan 8.150 nan 0.000 0.472 47 K N -2.734 117.724 120.400 0.097 0.000 2.502 47 K HA 0.217 4.554 4.320 0.028 0.000 0.211 47 K C 1.184 177.871 176.600 0.144 0.000 1.259 47 K CA 0.034 56.393 56.287 0.119 0.000 0.983 47 K CB 0.138 32.723 32.500 0.141 0.000 1.054 47 K HN 0.413 nan 8.250 nan 0.000 0.572 48 F N 3.024 122.930 119.950 -0.074 0.000 2.128 48 F HA -0.097 4.447 4.527 0.028 0.000 0.295 48 F C 1.404 176.928 175.800 -0.460 0.000 1.100 48 F CA 1.088 58.835 58.000 -0.421 0.000 1.260 48 F CB 0.013 38.825 39.000 -0.313 0.000 1.009 48 F HN -0.193 nan 8.300 nan 0.000 0.476 49 T N -1.424 113.106 114.554 -0.040 0.000 4.508 49 T HA 0.297 4.663 4.350 0.028 0.000 0.232 49 T C 0.482 175.111 174.700 -0.118 0.000 1.027 49 T CA 0.336 62.380 62.100 -0.093 0.000 0.999 49 T CB 0.165 69.067 68.868 0.058 0.000 1.402 49 T HN 0.241 nan 8.240 nan 0.000 1.003 50 S N -0.324 115.257 115.700 -0.197 0.000 2.490 50 S HA 0.204 4.691 4.470 0.028 0.000 0.280 50 S C 1.313 175.861 174.600 -0.087 0.000 1.048 50 S CA -0.379 57.764 58.200 -0.094 0.000 1.263 50 S CB 0.352 63.536 63.200 -0.026 0.000 1.053 50 S HN 0.549 nan 8.310 nan 0.000 0.538 51 S N 2.592 118.207 115.700 -0.141 0.000 2.463 51 S HA 0.235 4.722 4.470 0.028 0.000 0.241 51 S C -2.458 172.105 174.600 -0.062 0.000 1.299 51 S CA -0.255 57.917 58.200 -0.046 0.000 0.979 51 S CB -0.739 62.485 63.200 0.040 0.000 0.950 51 S HN 0.183 nan 8.310 nan 0.000 0.516 52 P HA 0.061 nan 4.420 nan 0.000 0.255 52 P C -0.203 177.045 177.300 -0.086 0.000 1.173 52 P CA 0.378 63.452 63.100 -0.043 0.000 0.780 52 P CB -0.494 31.195 31.700 -0.019 0.000 0.758 53 G N 4.110 112.867 108.800 -0.071 0.000 2.498 53 G HA2 0.090 4.067 3.960 0.028 0.000 0.295 53 G HA3 0.090 4.067 3.960 0.028 0.000 0.295 53 G C -0.152 174.691 174.900 -0.094 0.000 0.657 53 G CA -0.173 44.879 45.100 -0.080 0.000 1.702 53 G HN 0.452 nan 8.290 nan 0.000 0.369 54 L N 1.154 122.280 121.223 -0.161 0.000 2.313 54 L HA 0.742 5.099 4.340 0.028 0.000 0.283 54 L C 0.424 177.239 176.870 -0.091 0.000 1.013 54 L CA -1.104 53.646 54.840 -0.150 0.000 0.816 54 L CB 1.307 43.208 42.059 -0.264 0.000 1.236 54 L HN 0.175 nan 8.230 nan 0.000 0.419 55 S N 0.970 116.668 115.700 -0.003 0.000 2.640 55 S HA 0.298 4.785 4.470 0.028 0.000 0.262 55 S C 1.231 175.888 174.600 0.095 0.000 1.232 55 S CA 0.285 58.502 58.200 0.029 0.000 0.988 55 S CB 0.594 63.807 63.200 0.020 0.000 1.034 55 S HN 0.845 nan 8.310 nan 0.000 0.569 56 T N 0.836 115.427 114.554 0.062 0.000 2.985 56 T HA -0.009 4.358 4.350 0.028 0.000 0.266 56 T C 1.622 176.343 174.700 0.035 0.000 1.076 56 T CA 1.177 63.308 62.100 0.052 0.000 1.135 56 T CB -0.449 68.433 68.868 0.022 0.000 0.890 56 T HN 0.702 nan 8.240 nan 0.000 0.480 57 E N 1.794 122.014 120.200 0.032 0.000 2.219 57 E HA -0.187 4.180 4.350 0.028 0.000 0.198 57 E C 1.216 177.841 176.600 0.042 0.000 0.998 57 E CA 1.273 57.688 56.400 0.026 0.000 0.818 57 E CB -0.358 29.354 29.700 0.020 0.000 0.741 57 E HN 0.496 nan 8.360 nan 0.000 0.477 58 D N -1.038 119.412 120.400 0.083 0.000 2.317 58 D HA -0.018 4.639 4.640 0.028 0.000 0.211 58 D C 1.405 177.756 176.300 0.086 0.000 0.966 58 D CA 0.541 54.618 54.000 0.128 0.000 0.876 58 D CB 0.185 41.115 40.800 0.217 0.000 0.927 58 D HN 0.249 nan 8.370 nan 0.000 0.519 59 L N -0.013 121.207 121.223 -0.005 0.000 2.253 59 L HA 0.080 4.437 4.340 0.028 0.000 0.205 59 L C 2.112 178.944 176.870 -0.064 0.000 1.078 59 L CA 0.566 55.323 54.840 -0.139 0.000 0.805 59 L CB -0.005 41.907 42.059 -0.245 0.000 0.963 59 L HN -0.117 nan 8.230 nan 0.000 0.459 60 K N 0.195 120.577 120.400 -0.030 0.000 2.057 60 K HA -0.180 4.157 4.320 0.028 0.000 0.206 60 K C 2.168 178.767 176.600 -0.002 0.000 1.050 60 K CA 1.072 57.346 56.287 -0.021 0.000 0.935 60 K CB -0.125 32.365 32.500 -0.018 0.000 0.715 60 K HN 0.157 nan 8.250 nan 0.000 0.439 61 R N 1.796 122.305 120.500 0.016 0.000 2.094 61 R HA -0.225 4.132 4.340 0.028 0.000 0.239 61 R C 2.199 178.530 176.300 0.051 0.000 1.137 61 R CA 2.081 58.201 56.100 0.034 0.000 0.943 61 R CB -0.185 30.143 30.300 0.046 0.000 0.850 61 R HN 0.239 nan 8.270 nan 0.000 0.433 62 E N -0.287 119.947 120.200 0.057 0.000 2.051 62 E HA -0.209 4.158 4.350 0.028 0.000 0.192 62 E C 1.824 178.475 176.600 0.085 0.000 0.991 62 E CA 1.316 57.769 56.400 0.088 0.000 0.799 62 E CB -0.169 29.582 29.700 0.085 0.000 0.748 62 E HN 0.518 nan 8.360 nan 0.000 0.449 63 A N 0.621 123.467 122.820 0.044 0.000 1.933 63 A HA -0.170 4.167 4.320 0.028 0.000 0.218 63 A C 2.323 179.938 177.584 0.051 0.000 1.175 63 A CA 1.876 53.935 52.037 0.036 0.000 0.628 63 A CB -0.765 18.230 19.000 -0.007 0.000 0.814 63 A HN 0.364 nan 8.150 nan 0.000 0.444 64 S N -0.705 115.013 115.700 0.031 0.000 2.423 64 S HA -0.061 4.426 4.470 0.028 0.000 0.231 64 S C 1.841 176.483 174.600 0.071 0.000 1.014 64 S CA 1.211 59.428 58.200 0.029 0.000 0.965 64 S CB -0.514 62.686 63.200 -0.001 0.000 0.785 64 S HN 0.485 nan 8.310 nan 0.000 0.495 65 I N 0.790 121.402 120.570 0.071 0.000 2.277 65 I HA -0.128 4.059 4.170 0.028 0.000 0.243 65 I C 2.341 178.474 176.117 0.026 0.000 1.094 65 I CA 0.851 62.190 61.300 0.063 0.000 1.393 65 I CB -0.424 37.634 38.000 0.098 0.000 1.078 65 I HN 0.389 nan 8.210 nan 0.000 0.417 66 C N -0.306 119.016 119.300 0.036 0.000 2.432 66 C HA -0.164 4.313 4.460 0.028 0.000 0.282 66 C C 2.699 177.707 174.990 0.029 0.000 1.388 66 C CA 0.735 59.756 59.018 0.006 0.000 1.777 66 C CB -1.669 26.142 27.740 0.118 0.000 1.882 66 C HN 0.536 nan 8.230 nan 0.000 0.520 67 H N 1.432 120.490 119.070 -0.020 0.000 2.357 67 H HA -0.131 4.442 4.556 0.028 0.000 0.301 67 H C 2.265 177.596 175.328 0.005 0.000 1.082 67 H CA 2.163 58.200 56.048 -0.019 0.000 1.342 67 H CB -0.177 29.573 29.762 -0.021 0.000 1.389 67 H HN 0.529 nan 8.280 nan 0.000 0.511 68 M N -0.183 119.494 119.600 0.128 0.000 2.334 68 M HA 0.072 4.569 4.480 0.028 0.000 0.266 68 M C -0.094 176.268 176.300 0.104 0.000 1.082 68 M CA 0.942 56.306 55.300 0.106 0.000 1.141 68 M CB 0.351 33.016 32.600 0.110 0.000 1.380 68 M HN 0.033 nan 8.290 nan 0.000 0.440 69 L N 4.104 125.375 121.223 0.080 0.000 2.462 69 L HA 0.217 4.574 4.340 0.028 0.000 0.283 69 L C -0.528 176.450 176.870 0.181 0.000 1.166 69 L CA -0.230 54.730 54.840 0.200 0.000 0.964 69 L CB -0.340 41.721 42.059 0.004 0.000 1.294 69 L HN 0.156 nan 8.230 nan 0.000 0.449 70 K N 3.712 124.241 120.400 0.215 0.000 2.293 70 K HA 0.464 4.801 4.320 0.028 0.000 0.267 70 K C -0.830 175.663 176.600 -0.179 0.000 1.010 70 K CA -0.402 55.896 56.287 0.017 0.000 0.875 70 K CB 1.760 34.255 32.500 -0.008 0.000 1.106 70 K HN 0.418 nan 8.250 nan 0.000 0.450 71 H N 2.948 121.849 119.070 -0.281 0.000 3.038 71 H HA 0.174 4.745 4.556 0.025 0.000 0.362 71 H C -2.182 173.008 175.328 -0.229 0.000 1.167 71 H CA -1.384 54.420 56.048 -0.406 0.000 1.197 71 H CB 2.591 32.015 29.762 -0.564 0.000 1.840 71 H HN 0.097 nan 8.280 nan 0.000 0.540 72 P HA -0.120 nan 4.420 nan 0.000 0.217 72 P C 0.586 177.590 177.300 -0.494 0.000 1.148 72 P CA 1.327 64.080 63.100 -0.578 0.000 0.828 72 P CB 0.175 31.439 31.700 -0.726 0.000 0.783 73 H N -1.717 117.434 119.070 0.134 0.000 2.505 73 H HA 0.318 4.890 4.556 0.026 0.000 0.289 73 H C 0.546 176.008 175.328 0.225 0.000 1.052 73 H CA -0.090 56.091 56.048 0.222 0.000 1.156 73 H CB 0.021 29.923 29.762 0.234 0.000 1.507 73 H HN 0.219 nan 8.280 nan 0.000 0.548 74 I N 1.231 121.963 120.570 0.269 0.000 2.436 74 I HA 0.102 4.289 4.170 0.028 0.000 0.289 74 I C 0.150 176.369 176.117 0.170 0.000 1.010 74 I CA -0.989 60.458 61.300 0.245 0.000 1.098 74 I CB 2.897 41.035 38.000 0.231 0.000 1.266 74 I HN -0.249 nan 8.210 nan 0.000 0.434 75 V N 6.009 126.035 119.914 0.187 0.000 2.486 75 V HA -0.093 4.044 4.120 0.028 0.000 0.290 75 V C 0.812 177.059 176.094 0.255 0.000 0.991 75 V CA 0.484 62.889 62.300 0.175 0.000 1.142 75 V CB -0.310 31.581 31.823 0.112 0.000 0.926 75 V HN 0.718 nan 8.190 nan 0.000 0.472 76 E N 3.683 124.019 120.200 0.226 0.000 2.316 76 E HA 0.193 4.560 4.350 0.028 0.000 0.275 76 E C -0.402 176.353 176.600 0.258 0.000 1.029 76 E CA -0.819 55.694 56.400 0.190 0.000 0.871 76 E CB 1.196 30.956 29.700 0.100 0.000 1.022 76 E HN 0.561 nan 8.360 nan 0.000 0.418 77 L N 5.737 127.030 121.223 0.115 0.000 2.369 77 L HA 0.025 4.382 4.340 0.028 0.000 0.279 77 L C 0.089 176.871 176.870 -0.148 0.000 1.108 77 L CA 0.109 54.811 54.840 -0.229 0.000 0.852 77 L CB 0.633 42.512 42.059 -0.300 0.000 1.169 77 L HN 0.653 nan 8.230 nan 0.000 0.452 78 L N 4.063 125.206 121.223 -0.133 0.000 2.200 78 L HA 0.328 4.685 4.340 0.028 0.000 0.200 78 L C 0.637 177.456 176.870 -0.085 0.000 1.072 78 L CA 0.912 55.725 54.840 -0.045 0.000 0.787 78 L CB -0.699 41.400 42.059 0.066 0.000 0.957 78 L HN 0.859 nan 8.230 nan 0.000 0.459 79 E N -2.385 117.742 120.200 -0.121 0.000 2.437 79 E HA 0.528 4.895 4.350 0.028 0.000 0.280 79 E C -0.905 175.606 176.600 -0.148 0.000 1.044 79 E CA -0.837 55.483 56.400 -0.135 0.000 0.826 79 E CB 1.565 31.178 29.700 -0.144 0.000 1.358 79 E HN -0.074 nan 8.360 nan 0.000 0.459 80 T N -1.186 113.247 114.554 -0.202 0.000 2.912 80 T HA 0.618 4.985 4.350 0.028 0.000 0.299 80 T C -1.515 173.057 174.700 -0.213 0.000 1.052 80 T CA -0.611 61.421 62.100 -0.114 0.000 0.996 80 T CB 0.714 69.539 68.868 -0.071 0.000 1.070 80 T HN 0.445 nan 8.240 nan 0.000 0.465 81 Y N 0.602 120.962 120.300 0.100 0.000 2.485 81 Y HA 0.634 5.201 4.550 0.029 0.000 0.345 81 Y C 0.367 176.368 175.900 0.168 0.000 0.998 81 Y CA -1.025 57.157 58.100 0.137 0.000 1.059 81 Y CB 2.791 41.346 38.460 0.159 0.000 1.234 81 Y HN 0.729 nan 8.280 nan 0.000 0.461 82 S N 2.007 117.873 115.700 0.275 0.000 2.406 82 S HA 0.402 4.889 4.470 0.028 0.000 0.224 82 S C -1.064 173.663 174.600 0.212 0.000 1.426 82 S CA -0.768 57.557 58.200 0.208 0.000 1.179 82 S CB 0.008 63.267 63.200 0.099 0.000 1.042 82 S HN 0.573 nan 8.310 nan 0.000 0.479 83 S N 0.929 116.805 115.700 0.292 0.000 2.532 83 S HA 0.719 5.206 4.470 0.028 0.000 0.299 83 S C -0.530 174.216 174.600 0.243 0.000 1.105 83 S CA -0.825 57.508 58.200 0.221 0.000 1.018 83 S CB 1.381 64.680 63.200 0.166 0.000 1.021 83 S HN 0.429 nan 8.310 nan 0.000 0.483 84 D N 0.833 121.322 120.400 0.147 0.000 3.044 84 D HA -0.030 4.627 4.640 0.028 0.000 0.206 84 D C 0.840 177.185 176.300 0.075 0.000 1.053 84 D CA 1.493 55.561 54.000 0.113 0.000 0.990 84 D CB -1.504 39.383 40.800 0.144 0.000 1.078 84 D HN 1.659 nan 8.370 nan 0.000 0.433 85 G N -0.297 108.542 108.800 0.065 0.000 2.221 85 G HA2 -0.318 3.659 3.960 0.028 0.000 0.265 85 G HA3 -0.318 3.659 3.960 0.028 0.000 0.265 85 G C 0.101 175.004 174.900 0.004 0.000 1.041 85 G CA 0.686 45.807 45.100 0.034 0.000 0.807 85 G HN 0.404 nan 8.290 nan 0.000 0.502 86 M N -0.323 119.279 119.600 0.004 0.000 2.393 86 M HA 0.493 4.990 4.480 0.028 0.000 0.299 86 M C -0.212 175.991 176.300 -0.163 0.000 1.103 86 M CA -0.696 54.524 55.300 -0.134 0.000 0.910 86 M CB 2.386 34.851 32.600 -0.225 0.000 1.659 86 M HN 0.084 nan 8.290 nan 0.000 0.445 87 L N 3.581 124.647 121.223 -0.262 0.000 2.275 87 L HA 0.432 4.789 4.340 0.028 0.000 0.288 87 L C -1.652 175.016 176.870 -0.337 0.000 1.046 87 L CA -0.440 54.294 54.840 -0.177 0.000 0.805 87 L CB 0.715 42.680 42.059 -0.156 0.000 1.193 87 L HN 0.624 nan 8.230 nan 0.000 0.426 88 Y N 4.693 124.938 120.300 -0.092 0.000 2.345 88 Y HA 0.400 4.966 4.550 0.028 0.000 0.331 88 Y C -0.013 175.825 175.900 -0.104 0.000 0.959 88 Y CA -0.577 57.397 58.100 -0.209 0.000 1.204 88 Y CB 1.464 39.644 38.460 -0.467 0.000 1.135 88 Y HN 0.455 nan 8.280 nan 0.000 0.477 89 M N 4.277 123.877 119.600 -0.001 0.000 2.061 89 M HA 0.364 4.861 4.480 0.028 0.000 0.346 89 M C -0.936 175.255 176.300 -0.182 0.000 1.112 89 M CA -0.670 54.555 55.300 -0.125 0.000 1.021 89 M CB 0.911 33.428 32.600 -0.138 0.000 1.530 89 M HN 0.289 nan 8.290 nan 0.000 0.437 90 V N 5.119 124.925 119.914 -0.180 0.000 2.389 90 V HA 0.298 4.435 4.120 0.028 0.000 0.264 90 V C -0.304 175.683 176.094 -0.179 0.000 1.049 90 V CA 0.002 62.252 62.300 -0.084 0.000 0.932 90 V CB -0.265 31.525 31.823 -0.054 0.000 1.011 90 V HN 0.553 nan 8.190 nan 0.000 0.475 91 F N 2.529 122.589 119.950 0.184 0.000 2.497 91 F HA 0.456 5.000 4.527 0.027 0.000 0.331 91 F C 0.911 176.898 175.800 0.312 0.000 1.060 91 F CA -1.065 57.057 58.000 0.205 0.000 0.989 91 F CB 0.958 40.055 39.000 0.162 0.000 1.245 91 F HN 0.600 nan 8.300 nan 0.000 0.486 92 E N 0.702 121.174 120.200 0.454 0.000 2.418 92 E HA 0.058 4.425 4.350 0.028 0.000 0.261 92 E C -1.198 175.588 176.600 0.309 0.000 1.070 92 E CA -0.390 56.206 56.400 0.326 0.000 0.931 92 E CB 0.604 30.421 29.700 0.195 0.000 0.954 92 E HN 0.428 nan 8.360 nan 0.000 0.439 93 F N 3.038 123.010 119.950 0.036 0.000 2.410 93 F HA 0.258 4.802 4.527 0.029 0.000 0.348 93 F C -0.404 175.399 175.800 0.005 0.000 1.106 93 F CA -1.040 56.974 58.000 0.023 0.000 1.163 93 F CB 1.034 40.010 39.000 -0.040 0.000 1.129 93 F HN 0.386 nan 8.300 nan 0.000 0.516 94 M N 5.750 124.966 119.600 -0.639 0.000 2.066 94 M HA 0.130 4.627 4.480 0.028 0.000 0.340 94 M C 0.330 176.090 176.300 -0.900 0.000 1.053 94 M CA -0.279 54.699 55.300 -0.536 0.000 0.983 94 M CB 0.861 33.284 32.600 -0.296 0.000 1.520 94 M HN 0.572 nan 8.290 nan 0.000 0.428 95 D N 2.300 122.337 120.400 -0.605 0.000 2.363 95 D HA 0.100 4.757 4.640 0.028 0.000 0.226 95 D C 0.759 176.919 176.300 -0.234 0.000 1.020 95 D CA 0.391 54.141 54.000 -0.417 0.000 0.892 95 D CB 0.616 41.360 40.800 -0.094 0.000 0.900 95 D HN 0.760 nan 8.370 nan 0.000 0.531 96 G N -0.590 108.075 108.800 -0.226 0.000 2.434 96 G HA2 0.596 4.573 3.960 0.028 0.000 0.330 96 G HA3 0.596 4.573 3.960 0.028 0.000 0.330 96 G C -0.319 174.503 174.900 -0.131 0.000 1.155 96 G CA -0.125 44.893 45.100 -0.136 0.000 0.917 96 G HN 0.178 nan 8.290 nan 0.000 0.493 97 A N 0.360 123.138 122.820 -0.071 0.000 2.249 97 A HA 0.584 4.920 4.320 0.028 0.000 0.281 97 A C 0.517 178.110 177.584 0.016 0.000 1.127 97 A CA -0.034 51.990 52.037 -0.021 0.000 0.833 97 A CB 0.207 19.206 19.000 -0.002 0.000 1.140 97 A HN 0.878 nan 8.150 nan 0.000 0.502 98 D N -0.995 119.475 120.400 0.118 0.000 2.378 98 D HA 0.130 4.787 4.640 0.028 0.000 0.238 98 D C 1.022 177.301 176.300 -0.035 0.000 1.180 98 D CA 0.064 54.085 54.000 0.036 0.000 0.895 98 D CB 0.212 41.040 40.800 0.047 0.000 1.192 98 D HN 0.347 nan 8.370 nan 0.000 0.438 99 L N 0.775 121.906 121.223 -0.153 0.000 2.127 99 L HA -0.053 4.304 4.340 0.028 0.000 0.211 99 L C 1.944 178.715 176.870 -0.164 0.000 1.089 99 L CA 0.726 55.416 54.840 -0.250 0.000 0.757 99 L CB -1.631 40.167 42.059 -0.435 0.000 0.899 99 L HN 0.535 nan 8.230 nan 0.000 0.434 100 C N -0.745 118.463 119.300 -0.152 0.000 2.457 100 C HA 0.030 4.507 4.460 0.028 0.000 0.278 100 C C 2.578 177.464 174.990 -0.173 0.000 1.309 100 C CA 0.094 59.014 59.018 -0.163 0.000 1.735 100 C CB -1.112 26.564 27.740 -0.106 0.000 1.992 100 C HN 0.517 nan 8.230 nan 0.000 0.493 101 F N 1.493 121.419 119.950 -0.039 0.000 2.146 101 F HA -0.081 4.463 4.527 0.028 0.000 0.298 101 F C 2.517 178.284 175.800 -0.054 0.000 1.096 101 F CA 1.306 59.279 58.000 -0.046 0.000 1.275 101 F CB -0.762 38.206 39.000 -0.054 0.000 1.008 101 F HN 0.221 nan 8.300 nan 0.000 0.480 102 E N 0.141 120.405 120.200 0.107 0.000 2.204 102 E HA -0.128 4.239 4.350 0.028 0.000 0.194 102 E C 2.490 179.101 176.600 0.019 0.000 0.989 102 E CA 0.767 57.194 56.400 0.044 0.000 0.824 102 E CB -0.456 29.240 29.700 -0.006 0.000 0.756 102 E HN 0.426 nan 8.360 nan 0.000 0.477 103 I N 0.558 121.101 120.570 -0.046 0.000 2.226 103 I HA -0.247 3.940 4.170 0.028 0.000 0.245 103 I C 2.330 178.378 176.117 -0.114 0.000 1.100 103 I CA 0.744 61.958 61.300 -0.144 0.000 1.374 103 I CB -0.086 37.654 38.000 -0.433 0.000 1.057 103 I HN -0.067 nan 8.210 nan 0.000 0.413 104 V N 0.798 120.674 119.914 -0.064 0.000 2.358 104 V HA -0.259 3.878 4.120 0.028 0.000 0.246 104 V C 2.378 178.504 176.094 0.052 0.000 1.047 104 V CA 1.672 63.970 62.300 -0.003 0.000 1.035 104 V CB -0.694 31.143 31.823 0.023 0.000 0.658 104 V HN 0.385 nan 8.190 nan 0.000 0.452 105 K N 0.203 120.642 120.400 0.065 0.000 2.032 105 K HA -0.255 4.082 4.320 0.028 0.000 0.209 105 K C 2.323 178.991 176.600 0.114 0.000 1.048 105 K CA 1.872 58.206 56.287 0.078 0.000 0.927 105 K CB -0.396 32.144 32.500 0.067 0.000 0.712 105 K HN 0.381 nan 8.250 nan 0.000 0.441 106 R N 1.243 121.814 120.500 0.119 0.000 2.094 106 R HA -0.213 4.144 4.340 0.028 0.000 0.239 106 R C 2.308 178.768 176.300 0.267 0.000 1.137 106 R CA 1.875 58.091 56.100 0.193 0.000 0.943 106 R CB -0.424 29.971 30.300 0.159 0.000 0.850 106 R HN 0.216 nan 8.270 nan 0.000 0.433 107 A N 1.034 123.975 122.820 0.201 0.000 1.902 107 A HA -0.176 4.161 4.320 0.028 0.000 0.217 107 A C 1.694 179.347 177.584 0.115 0.000 1.181 107 A CA 1.920 54.080 52.037 0.205 0.000 0.623 107 A CB -0.531 18.616 19.000 0.244 0.000 0.818 107 A HN 0.496 nan 8.150 nan 0.000 0.443 108 D N -0.123 120.337 120.400 0.100 0.000 2.269 108 D HA 0.064 4.721 4.640 0.028 0.000 0.208 108 D C 1.803 178.132 176.300 0.049 0.000 0.963 108 D CA 1.150 55.186 54.000 0.060 0.000 0.864 108 D CB -0.239 40.594 40.800 0.056 0.000 0.936 108 D HN 0.438 nan 8.370 nan 0.000 0.505 109 A N -0.318 122.564 122.820 0.104 0.000 2.238 109 A HA 0.405 4.742 4.320 0.028 0.000 0.208 109 A C 1.758 179.288 177.584 -0.090 0.000 1.177 109 A CA 0.984 53.084 52.037 0.105 0.000 0.804 109 A CB -0.276 18.908 19.000 0.307 0.000 0.823 109 A HN 0.233 nan 8.150 nan 0.000 0.482 110 G N -2.124 106.603 108.800 -0.123 0.000 2.157 110 G HA2 -0.244 3.732 3.960 0.028 0.000 0.239 110 G HA3 -0.244 3.732 3.960 0.028 0.000 0.239 110 G C -0.024 174.623 174.900 -0.421 0.000 0.982 110 G CA 0.108 45.031 45.100 -0.294 0.000 0.650 110 G HN 0.341 nan 8.290 nan 0.000 0.527 111 F N 0.066 119.998 119.950 -0.030 0.000 2.377 111 F HA 0.578 5.123 4.527 0.029 0.000 0.328 111 F C 1.108 176.901 175.800 -0.012 0.000 1.094 111 F CA -0.899 57.096 58.000 -0.008 0.000 1.093 111 F CB 1.440 40.464 39.000 0.039 0.000 1.214 111 F HN -0.051 nan 8.300 nan 0.000 0.518 112 V N 2.857 122.899 119.914 0.214 0.000 2.508 112 V HA -0.071 4.066 4.120 0.028 0.000 0.281 112 V C -0.669 175.660 176.094 0.393 0.000 1.041 112 V CA -0.325 62.116 62.300 0.235 0.000 1.016 112 V CB 0.107 32.022 31.823 0.152 0.000 0.984 112 V HN 0.590 nan 8.190 nan 0.000 0.478 113 Y N 5.841 126.410 120.300 0.449 0.000 2.342 113 Y HA 0.580 5.147 4.550 0.028 0.000 0.338 113 Y C 0.496 176.444 175.900 0.081 0.000 0.965 113 Y CA -0.126 58.090 58.100 0.193 0.000 1.159 113 Y CB 1.112 39.650 38.460 0.130 0.000 1.157 113 Y HN 0.804 nan 8.280 nan 0.000 0.486 114 S N 2.223 117.629 115.700 -0.489 0.000 2.811 114 S HA 0.369 4.856 4.470 0.028 0.000 0.311 114 S C 0.414 174.738 174.600 -0.460 0.000 1.152 114 S CA -0.855 57.120 58.200 -0.374 0.000 0.864 114 S CB 1.637 64.769 63.200 -0.115 0.000 1.226 114 S HN 0.763 nan 8.310 nan 0.000 0.541 115 E N 0.331 120.432 120.200 -0.165 0.000 2.153 115 E HA -0.090 4.277 4.350 0.028 0.000 0.194 115 E C 2.206 178.704 176.600 -0.169 0.000 0.988 115 E CA 1.198 57.614 56.400 0.027 0.000 0.811 115 E CB -0.428 29.465 29.700 0.321 0.000 0.746 115 E HN 0.683 nan 8.360 nan 0.000 0.466 116 A N 0.734 123.429 122.820 -0.208 0.000 1.908 116 A HA -0.174 4.163 4.320 0.028 0.000 0.218 116 A C 2.469 179.890 177.584 -0.272 0.000 1.181 116 A CA 1.324 53.197 52.037 -0.274 0.000 0.627 116 A CB -0.682 18.213 19.000 -0.175 0.000 0.818 116 A HN 0.125 nan 8.150 nan 0.000 0.445 117 V N -0.125 119.641 119.914 -0.246 0.000 2.261 117 V HA -0.262 3.875 4.120 0.028 0.000 0.246 117 V C 3.080 179.001 176.094 -0.287 0.000 1.047 117 V CA 2.065 64.201 62.300 -0.274 0.000 1.015 117 V CB -1.389 30.349 31.823 -0.141 0.000 0.642 117 V HN 0.621 nan 8.190 nan 0.000 0.446 118 A N -0.580 122.157 122.820 -0.138 0.000 1.908 118 A HA -0.264 4.073 4.320 0.028 0.000 0.218 118 A C 2.569 180.203 177.584 0.084 0.000 1.181 118 A CA 2.376 54.488 52.037 0.126 0.000 0.627 118 A CB -0.840 18.296 19.000 0.227 0.000 0.818 118 A HN 0.501 nan 8.150 nan 0.000 0.445 119 S N -1.446 114.109 115.700 -0.242 0.000 2.368 119 S HA -0.247 4.240 4.470 0.028 0.000 0.225 119 S C 1.982 176.472 174.600 -0.184 0.000 1.030 119 S CA 1.631 59.498 58.200 -0.555 0.000 0.999 119 S CB -0.611 61.820 63.200 -1.282 0.000 0.844 119 S HN 0.790 nan 8.310 nan 0.000 0.459 120 H N -1.414 117.478 119.070 -0.298 0.000 2.389 120 H HA -0.075 4.497 4.556 0.027 0.000 0.299 120 H C 1.826 177.103 175.328 -0.085 0.000 1.081 120 H CA 1.634 57.549 56.048 -0.221 0.000 1.345 120 H CB -0.156 29.439 29.762 -0.279 0.000 1.393 120 H HN 0.618 nan 8.280 nan 0.000 0.520 121 Y N -0.661 119.585 120.300 -0.089 0.000 2.163 121 Y HA -0.247 4.320 4.550 0.027 0.000 0.288 121 Y C 2.845 178.694 175.900 -0.086 0.000 1.136 121 Y CA 0.403 58.426 58.100 -0.129 0.000 1.147 121 Y CB -0.035 38.401 38.460 -0.039 0.000 0.987 121 Y HN 0.254 nan 8.280 nan 0.000 0.509 122 M N 0.735 120.431 119.600 0.159 0.000 2.108 122 M HA -0.207 4.290 4.480 0.028 0.000 0.261 122 M C 2.102 178.432 176.300 0.049 0.000 1.066 122 M CA 1.559 56.931 55.300 0.119 0.000 1.107 122 M CB -0.626 32.107 32.600 0.222 0.000 1.356 122 M HN 0.021 nan 8.290 nan 0.000 0.406 123 R N -0.581 119.941 120.500 0.037 0.000 2.091 123 R HA -0.211 4.146 4.340 0.028 0.000 0.238 123 R C 2.147 178.408 176.300 -0.065 0.000 1.136 123 R CA 2.170 58.277 56.100 0.011 0.000 0.959 123 R CB -0.233 30.092 30.300 0.042 0.000 0.856 123 R HN 0.594 nan 8.270 nan 0.000 0.437 124 Q N -0.046 119.658 119.800 -0.160 0.000 2.084 124 Q HA -0.150 4.207 4.340 0.028 0.000 0.202 124 Q C 2.216 178.052 176.000 -0.274 0.000 0.978 124 Q CA 1.679 57.217 55.803 -0.441 0.000 0.844 124 Q CB -0.130 28.226 28.738 -0.636 0.000 0.898 124 Q HN 0.414 nan 8.270 nan 0.000 0.426 125 I N 0.606 121.092 120.570 -0.140 0.000 2.208 125 I HA -0.307 3.880 4.170 0.028 0.000 0.245 125 I C 2.171 178.231 176.117 -0.094 0.000 1.097 125 I CA 1.178 62.422 61.300 -0.095 0.000 1.363 125 I CB -0.280 37.675 38.000 -0.075 0.000 1.051 125 I HN 0.195 nan 8.210 nan 0.000 0.413 126 L N 0.217 121.391 121.223 -0.083 0.000 2.056 126 L HA -0.177 4.180 4.340 0.028 0.000 0.207 126 L C 2.536 179.338 176.870 -0.113 0.000 1.078 126 L CA 1.311 56.091 54.840 -0.100 0.000 0.749 126 L CB -0.573 41.451 42.059 -0.059 0.000 0.901 126 L HN 0.221 nan 8.230 nan 0.000 0.433 127 E N 0.243 120.408 120.200 -0.059 0.000 2.086 127 E HA -0.302 4.065 4.350 0.028 0.000 0.200 127 E C 2.252 178.805 176.600 -0.079 0.000 1.012 127 E CA 1.448 57.853 56.400 0.008 0.000 0.812 127 E CB -0.236 29.544 29.700 0.134 0.000 0.743 127 E HN 0.536 nan 8.360 nan 0.000 0.453 128 A N 0.819 123.590 122.820 -0.082 0.000 1.930 128 A HA -0.129 4.208 4.320 0.028 0.000 0.217 128 A C 2.163 179.678 177.584 -0.115 0.000 1.175 128 A CA 0.975 52.910 52.037 -0.171 0.000 0.627 128 A CB -0.461 18.574 19.000 0.059 0.000 0.815 128 A HN 0.137 nan 8.150 nan 0.000 0.443 129 L N -1.178 119.949 121.223 -0.161 0.000 2.156 129 L HA -0.108 4.249 4.340 0.028 0.000 0.208 129 L C 2.728 179.333 176.870 -0.441 0.000 1.095 129 L CA 1.368 56.027 54.840 -0.301 0.000 0.770 129 L CB -0.370 41.469 42.059 -0.365 0.000 0.914 129 L HN 0.500 nan 8.230 nan 0.000 0.439 130 R N -0.410 119.886 120.500 -0.339 0.000 2.083 130 R HA -0.276 4.081 4.340 0.028 0.000 0.237 130 R C 2.478 178.744 176.300 -0.058 0.000 1.137 130 R CA 2.013 57.913 56.100 -0.333 0.000 0.951 130 R CB -0.580 29.546 30.300 -0.290 0.000 0.851 130 R HN 0.275 nan 8.270 nan 0.000 0.434 131 Y N 0.768 120.975 120.300 -0.156 0.000 2.145 131 Y HA -0.283 4.280 4.550 0.022 0.000 0.286 131 Y C 2.299 178.210 175.900 0.019 0.000 1.145 131 Y CA 1.615 59.669 58.100 -0.077 0.000 1.148 131 Y CB -0.679 37.607 38.460 -0.290 0.000 0.981 131 Y HN 0.185 nan 8.280 nan 0.000 0.507 132 C N 0.112 119.368 119.300 -0.074 0.000 2.413 132 C HA -0.239 4.238 4.460 0.028 0.000 0.277 132 C C 2.552 177.627 174.990 0.142 0.000 1.228 132 C CA 1.629 60.658 59.018 0.017 0.000 1.731 132 C CB -1.527 26.339 27.740 0.210 0.000 2.042 132 C HN 0.641 nan 8.230 nan 0.000 0.468 133 H N 0.576 119.657 119.070 0.019 0.000 2.423 133 H HA -0.062 4.509 4.556 0.026 0.000 0.297 133 H C 1.810 177.204 175.328 0.111 0.000 1.075 133 H CA 1.438 57.534 56.048 0.080 0.000 1.342 133 H CB -0.755 29.067 29.762 0.100 0.000 1.395 133 H HN 0.473 nan 8.280 nan 0.000 0.530 134 D N 0.259 120.794 120.400 0.224 0.000 2.149 134 D HA -0.117 4.540 4.640 0.028 0.000 0.198 134 D C 1.014 177.336 176.300 0.038 0.000 0.990 134 D CA 0.925 55.017 54.000 0.154 0.000 0.839 134 D CB -0.186 40.687 40.800 0.122 0.000 0.948 134 D HN 0.418 nan 8.370 nan 0.000 0.460 135 N N 0.889 119.558 118.700 -0.052 0.000 2.276 135 N HA -0.010 4.747 4.740 0.028 0.000 0.212 135 N C -0.358 175.151 175.510 -0.001 0.000 1.127 135 N CA -0.036 52.975 53.050 -0.064 0.000 0.834 135 N CB 0.374 38.755 38.487 -0.176 0.000 1.014 135 N HN 0.066 nan 8.380 nan 0.000 0.491 136 N N 0.684 119.407 118.700 0.039 0.000 2.725 136 N HA -0.187 4.569 4.740 0.028 0.000 0.249 136 N C -0.691 174.848 175.510 0.048 0.000 1.103 136 N CA 0.792 53.862 53.050 0.033 0.000 0.707 136 N CB -1.396 37.099 38.487 0.012 0.000 1.043 136 N HN 0.423 nan 8.380 nan 0.000 0.553 137 I N 1.413 122.046 120.570 0.104 0.000 2.378 137 I HA 0.383 4.570 4.170 0.028 0.000 0.291 137 I C 0.890 177.153 176.117 0.243 0.000 0.992 137 I CA -0.927 60.465 61.300 0.153 0.000 1.154 137 I CB 1.188 39.290 38.000 0.170 0.000 1.315 137 I HN 0.038 nan 8.210 nan 0.000 0.448 138 I N 2.554 123.242 120.570 0.197 0.000 2.392 138 I HA 0.346 4.533 4.170 0.028 0.000 0.295 138 I C 0.945 177.206 176.117 0.239 0.000 0.985 138 I CA -0.455 60.997 61.300 0.252 0.000 1.221 138 I CB 1.514 39.620 38.000 0.175 0.000 1.366 138 I HN 0.660 nan 8.210 nan 0.000 0.467 139 H N 6.434 125.578 119.070 0.123 0.000 2.317 139 H HA 0.048 4.621 4.556 0.028 0.000 0.304 139 H C 0.727 176.038 175.328 -0.029 0.000 1.067 139 H CA 1.858 57.866 56.048 -0.067 0.000 1.352 139 H CB 0.390 30.012 29.762 -0.234 0.000 1.398 139 H HN 0.817 nan 8.280 nan 0.000 0.510 140 R N -0.457 120.148 120.500 0.174 0.000 3.954 140 R HA -0.168 4.189 4.340 0.028 0.000 0.422 140 R C -0.557 175.810 176.300 0.112 0.000 1.091 140 R CA 1.079 57.253 56.100 0.124 0.000 1.168 140 R CB -1.647 28.715 30.300 0.105 0.000 1.752 140 R HN 0.324 nan 8.270 nan 0.000 0.547 141 D N 0.184 120.729 120.400 0.241 0.000 3.007 141 D HA 0.154 4.811 4.640 0.028 0.000 0.363 141 D C -0.767 175.633 176.300 0.166 0.000 1.474 141 D CA -0.133 53.970 54.000 0.172 0.000 0.767 141 D CB 0.838 41.663 40.800 0.042 0.000 1.227 141 D HN -0.021 nan 8.370 nan 0.000 0.471 142 V N 2.719 122.682 119.914 0.081 0.000 2.421 142 V HA 0.217 4.354 4.120 0.028 0.000 0.271 142 V C 0.425 176.360 176.094 -0.265 0.000 1.031 142 V CA 0.610 62.807 62.300 -0.170 0.000 1.032 142 V CB 0.095 31.848 31.823 -0.117 0.000 1.009 142 V HN 0.271 nan 8.190 nan 0.000 0.477 143 K N 4.389 124.532 120.400 -0.428 0.000 2.579 143 K HA 0.550 4.887 4.320 0.028 0.000 0.284 143 K C -2.846 173.491 176.600 -0.439 0.000 0.990 143 K CA -1.687 54.102 56.287 -0.830 0.000 0.880 143 K CB 1.561 33.304 32.500 -1.261 0.000 1.488 143 K HN 0.029 nan 8.250 nan 0.000 0.425 144 P HA -0.192 nan 4.420 nan 0.000 0.216 144 P C 0.363 177.579 177.300 -0.139 0.000 1.153 144 P CA 1.461 64.475 63.100 -0.144 0.000 0.858 144 P CB 0.118 31.816 31.700 -0.004 0.000 0.789 145 E N -1.139 118.978 120.200 -0.138 0.000 2.267 145 E HA -0.143 4.224 4.350 0.028 0.000 0.197 145 E C 1.247 177.802 176.600 -0.075 0.000 0.998 145 E CA 0.913 57.271 56.400 -0.071 0.000 0.830 145 E CB -0.774 28.896 29.700 -0.050 0.000 0.751 145 E HN 0.262 nan 8.360 nan 0.000 0.491 146 N N -0.544 118.084 118.700 -0.121 0.000 2.236 146 N HA 0.058 4.815 4.740 0.028 0.000 0.196 146 N C -0.978 174.459 175.510 -0.121 0.000 1.114 146 N CA 0.136 53.121 53.050 -0.109 0.000 0.859 146 N CB 1.202 39.614 38.487 -0.125 0.000 0.982 146 N HN -0.090 nan 8.380 nan 0.000 0.493 147 V N 2.321 122.157 119.914 -0.129 0.000 2.376 147 V HA 0.450 4.587 4.120 0.028 0.000 0.287 147 V C -0.248 175.767 176.094 -0.132 0.000 1.015 147 V CA -0.642 61.580 62.300 -0.129 0.000 0.834 147 V CB 1.716 33.447 31.823 -0.152 0.000 1.001 147 V HN -0.053 nan 8.190 nan 0.000 0.428 148 L N 4.816 125.971 121.223 -0.114 0.000 2.342 148 L HA 0.620 4.977 4.340 0.028 0.000 0.271 148 L C -0.718 176.071 176.870 -0.136 0.000 1.008 148 L CA -1.005 53.764 54.840 -0.119 0.000 0.818 148 L CB 2.000 43.996 42.059 -0.105 0.000 1.296 148 L HN 0.340 nan 8.230 nan 0.000 0.427 149 L N 1.561 122.694 121.223 -0.150 0.000 2.416 149 L HA 0.201 4.558 4.340 0.028 0.000 0.272 149 L C 1.288 178.093 176.870 -0.108 0.000 1.161 149 L CA 0.619 55.383 54.840 -0.127 0.000 0.845 149 L CB 1.234 43.223 42.059 -0.117 0.000 1.119 149 L HN 0.805 nan 8.230 nan 0.000 0.464 150 A N 2.180 124.956 122.820 -0.074 0.000 2.019 150 A HA 0.044 4.381 4.320 0.028 0.000 0.219 150 A C 0.932 178.460 177.584 -0.093 0.000 1.164 150 A CA 1.512 53.502 52.037 -0.078 0.000 0.644 150 A CB -0.364 18.612 19.000 -0.040 0.000 0.805 150 A HN 0.775 nan 8.150 nan 0.000 0.449 151 S N -2.493 113.165 115.700 -0.071 0.000 2.643 151 S HA 0.498 4.985 4.470 0.028 0.000 0.270 151 S C -0.891 173.682 174.600 -0.045 0.000 1.166 151 S CA -0.904 57.262 58.200 -0.058 0.000 0.815 151 S CB 0.840 64.024 63.200 -0.027 0.000 1.139 151 S HN 0.118 nan 8.310 nan 0.000 0.472 152 K N 1.098 121.480 120.400 -0.030 0.000 2.502 152 K HA 0.348 4.685 4.320 0.028 0.000 0.244 152 K C -0.509 176.080 176.600 -0.019 0.000 1.249 152 K CA 0.134 56.409 56.287 -0.021 0.000 1.193 152 K CB -0.161 32.334 32.500 -0.009 0.000 1.674 152 K HN 0.475 nan 8.250 nan 0.000 0.302 153 E N 0.036 120.221 120.200 -0.026 0.000 2.343 153 E HA 0.180 4.547 4.350 0.028 0.000 0.270 153 E C 0.005 176.573 176.600 -0.055 0.000 0.895 153 E CA -0.773 55.601 56.400 -0.043 0.000 0.767 153 E CB 1.420 31.104 29.700 -0.027 0.000 1.248 153 E HN 0.114 nan 8.360 nan 0.000 0.440 154 N N 0.326 118.946 118.700 -0.133 0.000 2.244 154 N HA -0.124 4.633 4.740 0.028 0.000 0.183 154 N C 1.432 176.918 175.510 -0.041 0.000 1.016 154 N CA 1.256 54.212 53.050 -0.157 0.000 0.866 154 N CB 0.018 38.266 38.487 -0.399 0.000 0.980 154 N HN 0.391 nan 8.380 nan 0.000 0.430 155 S N -0.942 114.743 115.700 -0.026 0.000 2.572 155 S HA 0.428 4.915 4.470 0.028 0.000 0.228 155 S C 0.511 175.143 174.600 0.054 0.000 0.963 155 S CA -0.647 57.569 58.200 0.027 0.000 0.939 155 S CB 0.044 63.253 63.200 0.014 0.000 0.804 155 S HN 0.246 nan 8.310 nan 0.000 0.480 156 A N 3.756 126.604 122.820 0.047 0.000 2.488 156 A HA 0.533 4.870 4.320 0.028 0.000 0.249 156 A C -1.956 175.671 177.584 0.070 0.000 1.083 156 A CA -1.346 50.715 52.037 0.040 0.000 0.768 156 A CB -0.277 18.728 19.000 0.008 0.000 1.017 156 A HN 0.474 nan 8.150 nan 0.000 0.496 157 P HA 0.211 nan 4.420 nan 0.000 0.267 157 P C 0.008 177.350 177.300 0.070 0.000 1.200 157 P CA 0.075 63.242 63.100 0.112 0.000 0.772 157 P CB 0.599 32.370 31.700 0.118 0.000 0.855 158 V N -0.333 119.618 119.914 0.062 0.000 2.716 158 V HA 0.608 4.745 4.120 0.028 0.000 0.304 158 V C -0.143 176.015 176.094 0.107 0.000 1.053 158 V CA -0.632 61.653 62.300 -0.025 0.000 0.984 158 V CB 1.297 33.005 31.823 -0.190 0.000 1.021 158 V HN 0.405 nan 8.190 nan 0.000 0.467 159 K N 2.716 123.144 120.400 0.046 0.000 2.468 159 K HA 0.567 4.904 4.320 0.028 0.000 0.252 159 K C -1.567 175.066 176.600 0.054 0.000 0.932 159 K CA -0.828 55.522 56.287 0.104 0.000 0.794 159 K CB 2.520 35.074 32.500 0.089 0.000 1.241 159 K HN 0.705 nan 8.250 nan 0.000 0.428 160 L N 2.006 123.288 121.223 0.098 0.000 2.319 160 L HA 0.461 4.818 4.340 0.028 0.000 0.280 160 L C 0.126 177.119 176.870 0.205 0.000 1.099 160 L CA 0.727 55.598 54.840 0.052 0.000 0.828 160 L CB 0.929 42.991 42.059 0.005 0.000 1.150 160 L HN 0.815 nan 8.230 nan 0.000 0.442 161 G N 2.148 111.022 108.800 0.122 0.000 3.243 161 G HA2 0.327 4.304 3.960 0.028 0.000 0.248 161 G HA3 0.327 4.304 3.960 0.028 0.000 0.248 161 G C -0.892 174.130 174.900 0.204 0.000 1.267 161 G CA -0.335 44.900 45.100 0.226 0.000 0.906 161 G HN 0.588 nan 8.290 nan 0.000 0.592 162 D N -1.325 119.136 120.400 0.101 0.000 3.142 162 D HA -0.170 4.487 4.640 0.028 0.000 0.221 162 D C -0.240 176.063 176.300 0.005 0.000 1.193 162 D CA 0.267 54.294 54.000 0.045 0.000 0.900 162 D CB -0.944 39.852 40.800 -0.007 0.000 0.886 162 D HN 0.192 nan 8.370 nan 0.000 0.399 163 F N 0.440 120.376 119.950 -0.022 0.000 2.701 163 F HA 0.340 4.883 4.527 0.027 0.000 0.295 163 F C 2.231 177.995 175.800 -0.059 0.000 1.165 163 F CA 0.198 58.145 58.000 -0.087 0.000 1.399 163 F CB 0.272 39.305 39.000 0.056 0.000 0.996 163 F HN 0.354 nan 8.300 nan 0.000 0.513 164 G N 0.331 109.164 108.800 0.054 0.000 2.469 164 G HA2 -0.234 3.743 3.960 0.028 0.000 0.220 164 G HA3 -0.234 3.743 3.960 0.028 0.000 0.220 164 G C 1.462 176.402 174.900 0.067 0.000 1.136 164 G CA 1.638 46.786 45.100 0.080 0.000 0.759 164 G HN 0.383 nan 8.290 nan 0.000 0.562 165 V N -2.938 116.965 119.914 -0.018 0.000 3.427 165 V HA 0.760 4.897 4.120 0.028 0.000 0.305 165 V C 1.079 177.166 176.094 -0.010 0.000 1.412 165 V CA -0.294 62.009 62.300 0.006 0.000 1.086 165 V CB -0.367 31.462 31.823 0.010 0.000 0.964 165 V HN 0.423 nan 8.190 nan 0.000 0.439 166 A N 0.923 123.721 122.820 -0.036 0.000 2.466 166 A HA 0.643 4.980 4.320 0.028 0.000 0.238 166 A C -0.315 177.332 177.584 0.105 0.000 1.074 166 A CA 0.225 52.288 52.037 0.043 0.000 0.774 166 A CB 0.414 19.543 19.000 0.215 0.000 1.015 166 A HN 0.707 nan 8.150 nan 0.000 0.498 167 I N -0.093 120.544 120.570 0.113 0.000 2.827 167 I HA 0.269 4.456 4.170 0.028 0.000 0.298 167 I C -0.498 175.666 176.117 0.077 0.000 1.235 167 I CA -0.514 60.836 61.300 0.083 0.000 1.021 167 I CB 2.015 40.049 38.000 0.056 0.000 1.259 167 I HN 0.843 nan 8.210 nan 0.000 0.427 168 Q N 5.310 125.142 119.800 0.053 0.000 2.267 168 Q HA 0.493 4.850 4.340 0.028 0.000 0.255 168 Q C -1.360 174.644 176.000 0.006 0.000 0.923 168 Q CA -0.519 55.306 55.803 0.036 0.000 0.925 168 Q CB 1.275 30.030 28.738 0.028 0.000 1.195 168 Q HN 0.529 nan 8.270 nan 0.000 0.417 169 L N 2.423 123.644 121.223 -0.005 0.000 2.395 169 L HA 0.446 4.803 4.340 0.028 0.000 0.269 169 L C 0.883 177.737 176.870 -0.026 0.000 1.133 169 L CA -0.386 54.435 54.840 -0.033 0.000 0.812 169 L CB 0.860 42.893 42.059 -0.044 0.000 1.125 169 L HN 0.760 nan 8.230 nan 0.000 0.452 170 G N 0.098 108.877 108.800 -0.036 0.000 2.574 170 G HA2 0.119 4.096 3.960 0.028 0.000 0.248 170 G HA3 0.119 4.096 3.960 0.028 0.000 0.248 170 G C 0.523 175.406 174.900 -0.027 0.000 1.422 170 G CA -0.284 44.799 45.100 -0.028 0.000 1.051 170 G HN 0.758 nan 8.290 nan 0.000 0.560 171 E N -0.713 119.473 120.200 -0.023 0.000 2.110 171 E HA -0.175 4.192 4.350 0.028 0.000 0.193 171 E C 2.619 179.205 176.600 -0.023 0.000 0.988 171 E CA 1.517 57.905 56.400 -0.019 0.000 0.804 171 E CB -0.068 29.622 29.700 -0.016 0.000 0.745 171 E HN 0.448 nan 8.360 nan 0.000 0.458 172 S N -1.041 114.641 115.700 -0.030 0.000 2.423 172 S HA -0.018 4.469 4.470 0.028 0.000 0.231 172 S C 1.727 176.306 174.600 -0.035 0.000 1.014 172 S CA 0.786 58.967 58.200 -0.032 0.000 0.965 172 S CB -0.047 63.129 63.200 -0.040 0.000 0.785 172 S HN 0.485 nan 8.310 nan 0.000 0.495 173 G N 0.514 109.289 108.800 -0.041 0.000 2.141 173 G HA2 -0.201 3.776 3.960 0.028 0.000 0.242 173 G HA3 -0.201 3.776 3.960 0.028 0.000 0.242 173 G C -0.191 174.671 174.900 -0.064 0.000 0.982 173 G CA 0.337 45.411 45.100 -0.044 0.000 0.662 173 G HN 0.545 nan 8.290 nan 0.000 0.527 174 L N -0.170 121.003 121.223 -0.084 0.000 2.371 174 L HA 0.837 5.194 4.340 0.028 0.000 0.262 174 L C 0.319 177.076 176.870 -0.189 0.000 1.006 174 L CA -1.514 53.247 54.840 -0.132 0.000 0.818 174 L CB 2.395 44.391 42.059 -0.105 0.000 1.354 174 L HN 0.300 nan 8.230 nan 0.000 0.415 175 V N -0.997 118.712 119.914 -0.342 0.000 2.769 175 V HA 0.977 5.114 4.120 0.028 0.000 0.312 175 V C -0.071 175.733 176.094 -0.484 0.000 1.061 175 V CA -0.509 61.559 62.300 -0.386 0.000 0.931 175 V CB 1.485 33.061 31.823 -0.411 0.000 1.010 175 V HN 0.872 nan 8.190 nan 0.000 0.433 176 A N 2.378 125.032 122.820 -0.277 0.000 2.378 176 A HA 1.065 5.402 4.320 0.028 0.000 0.293 176 A C 0.821 178.348 177.584 -0.095 0.000 1.250 176 A CA -0.045 51.889 52.037 -0.171 0.000 0.915 176 A CB 0.450 19.395 19.000 -0.093 0.000 1.402 176 A HN 2.955 nan 8.150 nan 0.000 0.502 177 G N -2.148 106.650 108.800 -0.004 0.000 2.582 177 G HA2 0.412 4.389 3.960 0.028 0.000 0.222 177 G HA3 0.412 4.389 3.960 0.028 0.000 0.222 177 G C 0.557 175.504 174.900 0.079 0.000 1.311 177 G CA -0.105 45.012 45.100 0.028 0.000 0.915 177 G HN 2.066 nan 8.290 nan 0.000 0.528 178 G N -0.650 108.177 108.800 0.045 0.000 2.794 178 G HA2 0.429 4.406 3.960 0.028 0.000 0.249 178 G HA3 0.429 4.406 3.960 0.028 0.000 0.249 178 G C 0.455 175.363 174.900 0.014 0.000 1.236 178 G CA 0.199 45.308 45.100 0.015 0.000 0.880 178 G HN 0.784 nan 8.290 nan 0.000 0.586 179 R N -0.866 119.598 120.500 -0.060 0.000 2.351 179 R HA 0.317 4.674 4.340 0.028 0.000 0.318 179 R C -0.062 176.219 176.300 -0.033 0.000 1.055 179 R CA -0.228 55.809 56.100 -0.105 0.000 0.968 179 R CB 0.957 31.152 30.300 -0.175 0.000 0.974 179 R HN 0.327 nan 8.270 nan 0.000 0.439 180 V N 2.064 121.961 119.914 -0.028 0.000 2.604 180 V HA 0.932 5.069 4.120 0.028 0.000 0.305 180 V C 0.257 176.356 176.094 0.008 0.000 1.043 180 V CA 0.501 62.812 62.300 0.020 0.000 0.888 180 V CB 1.353 33.219 31.823 0.071 0.000 0.995 180 V HN 0.958 nan 8.190 nan 0.000 0.429 181 G N 4.222 113.050 108.800 0.046 0.000 2.297 181 G HA2 0.112 4.089 3.960 0.028 0.000 0.209 181 G HA3 0.112 4.089 3.960 0.028 0.000 0.209 181 G C -0.368 174.599 174.900 0.112 0.000 1.267 181 G CA -0.204 44.939 45.100 0.071 0.000 1.127 181 G HN 1.334 nan 8.290 nan 0.000 0.498 182 T N 2.836 117.494 114.554 0.173 0.000 2.791 182 T HA 0.575 4.942 4.350 0.028 0.000 0.288 182 T C -1.467 173.405 174.700 0.287 0.000 0.999 182 T CA -0.647 61.594 62.100 0.234 0.000 0.952 182 T CB 2.232 71.270 68.868 0.283 0.000 0.938 182 T HN 0.276 nan 8.240 nan 0.000 0.444 183 P HA -0.245 nan 4.420 nan 0.000 0.219 183 P C 1.510 178.835 177.300 0.041 0.000 1.161 183 P CA 1.433 64.596 63.100 0.106 0.000 0.909 183 P CB 0.066 31.639 31.700 -0.212 0.000 0.793 184 H N -3.068 116.056 119.070 0.091 0.000 2.489 184 H HA -0.023 4.549 4.556 0.028 0.000 0.293 184 H C 1.420 176.595 175.328 -0.255 0.000 1.066 184 H CA 1.136 57.125 56.048 -0.098 0.000 1.305 184 H CB -0.400 29.235 29.762 -0.212 0.000 1.386 184 H HN 0.274 nan 8.280 nan 0.000 0.551 185 F N -0.955 119.180 119.950 0.309 0.000 2.706 185 F HA 0.211 4.755 4.527 0.028 0.000 0.308 185 F C 1.052 177.056 175.800 0.340 0.000 1.095 185 F CA -0.270 57.920 58.000 0.316 0.000 1.244 185 F CB 0.263 39.397 39.000 0.222 0.000 1.063 185 F HN -0.128 nan 8.300 nan 0.000 0.582 186 M N 1.409 121.205 119.600 0.326 0.000 2.260 186 M HA 0.192 4.689 4.480 0.028 0.000 0.348 186 M C 0.587 176.763 176.300 -0.208 0.000 1.342 186 M CA -0.150 55.199 55.300 0.081 0.000 1.040 186 M CB 0.466 33.096 32.600 0.051 0.000 1.810 186 M HN 0.140 nan 8.290 nan 0.000 0.453 187 A N 6.473 128.981 122.820 -0.519 0.000 2.386 187 A HA 0.332 4.669 4.320 0.028 0.000 0.248 187 A C -1.479 175.546 177.584 -0.932 0.000 1.082 187 A CA -1.327 49.981 52.037 -1.215 0.000 0.789 187 A CB -0.276 18.294 19.000 -0.717 0.000 1.025 187 A HN 0.650 nan 8.150 nan 0.000 0.490 188 P HA -0.225 nan 4.420 nan 0.000 0.216 188 P C 1.089 178.129 177.300 -0.433 0.000 1.150 188 P CA 1.687 64.394 63.100 -0.654 0.000 0.837 188 P CB 0.005 31.346 31.700 -0.598 0.000 0.786 189 E N 0.321 120.287 120.200 -0.391 0.000 2.153 189 E HA -0.092 4.275 4.350 0.028 0.000 0.194 189 E C 1.917 178.364 176.600 -0.254 0.000 0.988 189 E CA 1.119 57.375 56.400 -0.239 0.000 0.811 189 E CB -1.372 28.245 29.700 -0.138 0.000 0.746 189 E HN 0.108 nan 8.360 nan 0.000 0.466 190 V N 1.547 121.212 119.914 -0.414 0.000 2.379 190 V HA -0.184 3.953 4.120 0.028 0.000 0.245 190 V C 2.679 178.550 176.094 -0.373 0.000 1.044 190 V CA 1.345 63.349 62.300 -0.493 0.000 1.036 190 V CB -0.211 31.239 31.823 -0.621 0.000 0.664 190 V HN 0.113 nan 8.190 nan 0.000 0.453 191 V N -0.165 119.507 119.914 -0.404 0.000 2.407 191 V HA -0.239 3.898 4.120 0.028 0.000 0.248 191 V C 2.238 178.101 176.094 -0.385 0.000 1.055 191 V CA 1.857 63.866 62.300 -0.484 0.000 1.049 191 V CB -0.687 30.861 31.823 -0.458 0.000 0.662 191 V HN 0.514 nan 8.190 nan 0.000 0.455 192 K N -0.578 119.653 120.400 -0.283 0.000 2.486 192 K HA 0.092 4.429 4.320 0.028 0.000 0.194 192 K C 0.731 177.240 176.600 -0.151 0.000 1.033 192 K CA 0.034 56.202 56.287 -0.199 0.000 1.004 192 K CB -0.005 32.398 32.500 -0.163 0.000 0.798 192 K HN 0.290 nan 8.250 nan 0.000 0.495 193 R N 0.878 121.287 120.500 -0.152 0.000 3.651 193 R HA -0.173 4.184 4.340 0.028 0.000 0.292 193 R C -0.950 175.337 176.300 -0.022 0.000 1.161 193 R CA 0.643 56.696 56.100 -0.078 0.000 0.787 193 R CB -1.939 28.310 30.300 -0.085 0.000 1.249 193 R HN 0.400 nan 8.270 nan 0.000 0.476 194 E N 0.557 120.748 120.200 -0.014 0.000 2.345 194 E HA 0.229 4.596 4.350 0.028 0.000 0.259 194 E C -2.235 174.420 176.600 0.092 0.000 1.117 194 E CA -2.021 54.387 56.400 0.013 0.000 0.913 194 E CB 0.561 30.253 29.700 -0.013 0.000 1.057 194 E HN -0.073 nan 8.360 nan 0.000 0.432 195 P HA -0.024 nan 4.420 nan 0.000 0.266 195 P C -1.340 175.995 177.300 0.058 0.000 1.195 195 P CA 0.629 63.719 63.100 -0.017 0.000 0.768 195 P CB 0.121 31.789 31.700 -0.052 0.000 0.838 196 Y N 0.256 120.528 120.300 -0.047 0.000 2.677 196 Y HA 0.882 5.449 4.550 0.028 0.000 0.334 196 Y C 0.118 175.999 175.900 -0.033 0.000 1.154 196 Y CA -0.946 57.126 58.100 -0.046 0.000 1.070 196 Y CB 0.760 39.184 38.460 -0.060 0.000 1.294 196 Y HN 0.585 nan 8.280 nan 0.000 0.475 197 G N 0.517 109.418 108.800 0.168 0.000 2.827 197 G HA2 0.194 4.171 3.960 0.028 0.000 0.202 197 G HA3 0.194 4.171 3.960 0.028 0.000 0.202 197 G C -0.368 174.579 174.900 0.079 0.000 1.185 197 G CA -0.803 44.330 45.100 0.055 0.000 0.920 197 G HN 0.548 nan 8.290 nan 0.000 0.550 198 K N 0.640 121.009 120.400 -0.051 0.000 2.113 198 K HA -0.091 4.246 4.320 0.028 0.000 0.208 198 K C -0.753 175.895 176.600 0.081 0.000 1.047 198 K CA 2.094 58.272 56.287 -0.182 0.000 0.928 198 K CB -0.552 31.718 32.500 -0.383 0.000 0.716 198 K HN 0.138 nan 8.250 nan 0.000 0.446 199 P HA -0.139 nan 4.420 nan 0.000 0.225 199 P C 1.279 178.702 177.300 0.205 0.000 1.148 199 P CA 0.852 64.055 63.100 0.172 0.000 0.779 199 P CB -0.061 31.721 31.700 0.137 0.000 0.780 200 V N -3.008 117.012 119.914 0.177 0.000 2.759 200 V HA -0.164 3.973 4.120 0.028 0.000 0.256 200 V C 1.576 177.815 176.094 0.242 0.000 1.080 200 V CA 1.977 64.370 62.300 0.155 0.000 1.101 200 V CB -1.092 30.754 31.823 0.039 0.000 0.698 200 V HN -0.030 nan 8.190 nan 0.000 0.477 201 D N 0.564 121.123 120.400 0.264 0.000 2.183 201 D HA -0.002 4.655 4.640 0.028 0.000 0.205 201 D C 2.282 178.701 176.300 0.199 0.000 0.962 201 D CA 1.444 55.589 54.000 0.243 0.000 0.849 201 D CB 0.053 41.033 40.800 0.299 0.000 0.978 201 D HN 0.450 nan 8.370 nan 0.000 0.488 202 V N 1.055 121.104 119.914 0.226 0.000 2.343 202 V HA -0.199 3.938 4.120 0.028 0.000 0.247 202 V C 2.203 178.410 176.094 0.189 0.000 1.051 202 V CA 1.230 63.633 62.300 0.172 0.000 1.036 202 V CB -0.451 31.481 31.823 0.182 0.000 0.654 202 V HN 0.394 nan 8.190 nan 0.000 0.451 203 W N 1.440 122.788 121.300 0.081 0.000 2.333 203 W HA -0.182 4.494 4.660 0.027 0.000 0.316 203 W C 2.262 178.846 176.519 0.108 0.000 1.215 203 W CA 2.231 59.623 57.345 0.078 0.000 1.278 203 W CB -0.844 28.651 29.460 0.059 0.000 1.154 203 W HN 0.352 nan 8.180 nan 0.000 0.486 204 G N 0.424 109.446 108.800 0.369 0.000 2.476 204 G HA2 -0.341 3.636 3.960 0.028 0.000 0.218 204 G HA3 -0.341 3.636 3.960 0.028 0.000 0.218 204 G C 1.611 176.606 174.900 0.159 0.000 1.164 204 G CA 1.603 46.883 45.100 0.301 0.000 0.768 204 G HN 0.373 nan 8.290 nan 0.000 0.560 205 C N 0.757 120.104 119.300 0.078 0.000 2.425 205 C HA 0.105 4.582 4.460 0.028 0.000 0.277 205 C C 3.246 178.236 174.990 0.000 0.000 1.280 205 C CA 0.572 59.607 59.018 0.028 0.000 1.744 205 C CB -1.162 26.585 27.740 0.010 0.000 1.989 205 C HN 0.525 nan 8.230 nan 0.000 0.491 206 G N 0.325 109.086 108.800 -0.064 0.000 2.442 206 G HA2 -0.162 3.815 3.960 0.028 0.000 0.219 206 G HA3 -0.162 3.815 3.960 0.028 0.000 0.219 206 G C 1.650 176.442 174.900 -0.180 0.000 1.141 206 G CA 1.359 46.357 45.100 -0.170 0.000 0.763 206 G HN 0.410 nan 8.290 nan 0.000 0.554 207 V N 1.107 120.912 119.914 -0.182 0.000 2.358 207 V HA -0.104 4.033 4.120 0.028 0.000 0.246 207 V C 2.776 178.928 176.094 0.096 0.000 1.047 207 V CA 1.312 63.548 62.300 -0.106 0.000 1.035 207 V CB -0.356 31.420 31.823 -0.078 0.000 0.658 207 V HN 0.390 nan 8.190 nan 0.000 0.452 208 I N -0.465 120.209 120.570 0.174 0.000 2.163 208 I HA -0.277 3.909 4.170 0.028 0.000 0.243 208 I C 2.460 178.625 176.117 0.080 0.000 1.085 208 I CA 1.459 62.845 61.300 0.145 0.000 1.347 208 I CB -0.449 37.599 38.000 0.081 0.000 1.044 208 I HN 0.306 nan 8.210 nan 0.000 0.408 209 L N 0.606 121.864 121.223 0.058 0.000 1.990 209 L HA -0.276 4.081 4.340 0.028 0.000 0.213 209 L C 2.362 179.250 176.870 0.029 0.000 1.072 209 L CA 1.907 56.769 54.840 0.036 0.000 0.755 209 L CB -0.949 41.101 42.059 -0.015 0.000 0.889 209 L HN 0.132 nan 8.230 nan 0.000 0.432 210 F N -0.126 119.776 119.950 -0.081 0.000 2.091 210 F HA -0.291 4.252 4.527 0.027 0.000 0.299 210 F C 2.282 178.030 175.800 -0.086 0.000 1.103 210 F CA 2.103 60.102 58.000 -0.002 0.000 1.228 210 F CB -0.252 38.656 39.000 -0.152 0.000 0.984 210 F HN 0.101 nan 8.300 nan 0.000 0.477 211 I N -0.283 120.336 120.570 0.082 0.000 2.226 211 I HA -0.325 3.862 4.170 0.028 0.000 0.245 211 I C 2.254 178.267 176.117 -0.172 0.000 1.100 211 I CA 1.181 62.397 61.300 -0.140 0.000 1.374 211 I CB -0.521 37.337 38.000 -0.236 0.000 1.057 211 I HN 0.147 nan 8.210 nan 0.000 0.413 212 L N 0.014 121.199 121.223 -0.062 0.000 2.131 212 L HA -0.185 4.172 4.340 0.028 0.000 0.210 212 L C 2.346 179.221 176.870 0.009 0.000 1.092 212 L CA 1.146 56.012 54.840 0.044 0.000 0.759 212 L CB -0.408 41.754 42.059 0.171 0.000 0.903 212 L HN 0.288 nan 8.230 nan 0.000 0.435 213 L N -1.194 119.889 121.223 -0.234 0.000 2.270 213 L HA -0.032 4.324 4.340 0.028 0.000 0.210 213 L C 2.211 178.638 176.870 -0.738 0.000 1.104 213 L CA 1.148 55.690 54.840 -0.496 0.000 0.804 213 L CB -0.120 41.480 42.059 -0.764 0.000 0.937 213 L HN 0.353 nan 8.230 nan 0.000 0.450 214 S N -2.670 112.586 115.700 -0.740 0.000 2.628 214 S HA 0.258 4.745 4.470 0.028 0.000 0.246 214 S C 1.439 175.815 174.600 -0.373 0.000 1.062 214 S CA 0.396 58.156 58.200 -0.734 0.000 1.028 214 S CB 1.151 63.707 63.200 -1.073 0.000 0.985 214 S HN 0.357 nan 8.310 nan 0.000 0.551 215 G N 0.881 109.493 108.800 -0.315 0.000 2.189 215 G HA2 -0.281 3.696 3.960 0.028 0.000 0.267 215 G HA3 -0.281 3.696 3.960 0.028 0.000 0.267 215 G C 0.238 174.938 174.900 -0.335 0.000 0.975 215 G CA 0.216 45.138 45.100 -0.298 0.000 0.644 215 G HN 0.728 nan 8.290 nan 0.000 0.537 216 C N 0.338 119.520 119.300 -0.198 0.000 2.358 216 C HA 0.764 5.241 4.460 0.028 0.000 0.354 216 C C 0.947 175.924 174.990 -0.021 0.000 1.183 216 C CA -1.004 57.978 59.018 -0.061 0.000 2.150 216 C CB 1.092 28.935 27.740 0.171 0.000 2.361 216 C HN 0.422 nan 8.230 nan 0.000 0.535 217 L N 3.440 124.600 121.223 -0.104 0.000 2.305 217 L HA 0.274 4.631 4.340 0.028 0.000 0.281 217 L C -1.095 175.639 176.870 -0.227 0.000 1.085 217 L CA -1.102 53.638 54.840 -0.167 0.000 0.813 217 L CB 1.183 43.155 42.059 -0.145 0.000 1.157 217 L HN 0.548 nan 8.230 nan 0.000 0.436 218 P HA -0.080 nan 4.420 nan 0.000 0.221 218 P C -0.303 176.418 177.300 -0.964 0.000 1.150 218 P CA 1.172 63.391 63.100 -1.468 0.000 0.800 218 P CB 0.194 30.537 31.700 -2.262 0.000 0.787 219 F N -0.072 119.823 119.950 -0.092 0.000 2.562 219 F HA 0.441 4.984 4.527 0.028 0.000 0.319 219 F C 0.040 175.920 175.800 0.134 0.000 1.154 219 F CA -1.133 56.841 58.000 -0.044 0.000 0.931 219 F CB 1.281 40.268 39.000 -0.022 0.000 1.198 219 F HN -0.115 nan 8.300 nan 0.000 0.444 220 Y N -0.054 120.366 120.300 0.200 0.000 2.744 220 Y HA 0.949 5.515 4.550 0.028 0.000 0.330 220 Y C -0.004 175.963 175.900 0.111 0.000 1.263 220 Y CA -1.608 56.617 58.100 0.209 0.000 1.065 220 Y CB 1.326 39.862 38.460 0.126 0.000 1.306 220 Y HN 1.045 nan 8.280 nan 0.000 0.459 221 G N 0.029 108.999 108.800 0.284 0.000 2.373 221 G HA2 0.333 4.310 3.960 0.028 0.000 0.634 221 G HA3 0.333 4.310 3.960 0.028 0.000 0.634 221 G C -0.556 174.365 174.900 0.035 0.000 1.267 221 G CA -0.537 44.635 45.100 0.120 0.000 1.008 221 G HN 1.479 nan 8.290 nan 0.000 0.497 222 T N -0.619 113.930 114.554 -0.009 0.000 2.903 222 T HA 0.336 4.703 4.350 0.028 0.000 0.314 222 T C 1.497 176.102 174.700 -0.158 0.000 1.078 222 T CA 0.864 62.930 62.100 -0.056 0.000 1.114 222 T CB 1.221 70.069 68.868 -0.033 0.000 0.987 222 T HN 0.764 nan 8.240 nan 0.000 0.548 223 K N 0.381 120.650 120.400 -0.218 0.000 2.144 223 K HA -0.203 4.134 4.320 0.028 0.000 0.209 223 K C 2.218 178.601 176.600 -0.361 0.000 1.047 223 K CA 1.737 57.770 56.287 -0.424 0.000 0.927 223 K CB -0.060 32.261 32.500 -0.297 0.000 0.716 223 K HN 0.615 nan 8.250 nan 0.000 0.454 224 E N 0.229 120.359 120.200 -0.116 0.000 2.046 224 E HA -0.117 4.250 4.350 0.028 0.000 0.190 224 E C 2.065 178.650 176.600 -0.025 0.000 0.982 224 E CA 0.995 57.392 56.400 -0.005 0.000 0.800 224 E CB 0.005 29.716 29.700 0.018 0.000 0.756 224 E HN 0.054 nan 8.360 nan 0.000 0.449 225 R N 0.647 121.110 120.500 -0.062 0.000 2.092 225 R HA -0.060 4.297 4.340 0.028 0.000 0.231 225 R C 2.276 178.519 176.300 -0.095 0.000 1.119 225 R CA 0.401 56.463 56.100 -0.063 0.000 0.970 225 R CB -0.972 29.292 30.300 -0.061 0.000 0.864 225 R HN 0.164 nan 8.270 nan 0.000 0.440 226 L N -0.152 120.973 121.223 -0.163 0.000 1.955 226 L HA -0.134 4.223 4.340 0.028 0.000 0.213 226 L C 1.870 178.661 176.870 -0.133 0.000 1.072 226 L CA 1.872 56.589 54.840 -0.204 0.000 0.755 226 L CB -0.819 40.990 42.059 -0.417 0.000 0.888 226 L HN 0.202 nan 8.230 nan 0.000 0.432 227 F N -0.092 119.785 119.950 -0.122 0.000 2.126 227 F HA -0.253 4.291 4.527 0.028 0.000 0.299 227 F C 2.526 178.240 175.800 -0.144 0.000 1.096 227 F CA 1.309 59.222 58.000 -0.145 0.000 1.255 227 F CB -0.292 38.636 39.000 -0.121 0.000 0.997 227 F HN 0.263 nan 8.300 nan 0.000 0.479 228 E N 0.064 120.309 120.200 0.075 0.000 2.077 228 E HA -0.174 4.193 4.350 0.028 0.000 0.193 228 E C 2.525 179.115 176.600 -0.016 0.000 0.989 228 E CA 0.932 57.338 56.400 0.011 0.000 0.800 228 E CB -0.504 29.197 29.700 0.002 0.000 0.746 228 E HN 0.467 nan 8.360 nan 0.000 0.452 229 G N 1.129 109.920 108.800 -0.016 0.000 2.418 229 G HA2 -0.240 3.737 3.960 0.028 0.000 0.217 229 G HA3 -0.240 3.737 3.960 0.028 0.000 0.217 229 G C 1.582 176.440 174.900 -0.070 0.000 1.158 229 G CA 0.597 45.719 45.100 0.037 0.000 0.771 229 G HN 0.117 nan 8.290 nan 0.000 0.545 230 I N 0.502 120.878 120.570 -0.324 0.000 2.202 230 I HA -0.111 4.076 4.170 0.028 0.000 0.242 230 I C 2.649 178.552 176.117 -0.357 0.000 1.091 230 I CA 0.769 61.671 61.300 -0.663 0.000 1.368 230 I CB -0.165 37.539 38.000 -0.493 0.000 1.058 230 I HN 0.129 nan 8.210 nan 0.000 0.410 231 I N 0.394 120.837 120.570 -0.211 0.000 2.208 231 I HA -0.296 3.891 4.170 0.028 0.000 0.245 231 I C 2.420 178.486 176.117 -0.086 0.000 1.097 231 I CA 1.307 62.512 61.300 -0.157 0.000 1.363 231 I CB -0.283 37.648 38.000 -0.115 0.000 1.051 231 I HN 0.122 nan 8.210 nan 0.000 0.413 232 K N 0.849 121.225 120.400 -0.041 0.000 2.148 232 K HA -0.010 4.327 4.320 0.028 0.000 0.204 232 K C 1.372 178.019 176.600 0.079 0.000 1.050 232 K CA 1.036 57.331 56.287 0.014 0.000 0.942 232 K CB -0.711 31.805 32.500 0.027 0.000 0.724 232 K HN 0.410 nan 8.250 nan 0.000 0.446 233 G N 0.814 109.700 108.800 0.144 0.000 2.168 233 G HA2 -0.348 3.629 3.960 0.028 0.000 0.257 233 G HA3 -0.348 3.629 3.960 0.028 0.000 0.257 233 G C -0.346 174.810 174.900 0.427 0.000 0.997 233 G CA 0.651 45.980 45.100 0.381 0.000 0.708 233 G HN 0.300 nan 8.290 nan 0.000 0.520 234 K N 0.120 120.699 120.400 0.298 0.000 2.248 234 K HA 0.582 4.919 4.320 0.028 0.000 0.281 234 K C 0.036 176.681 176.600 0.076 0.000 1.054 234 K CA -0.710 55.612 56.287 0.058 0.000 0.903 234 K CB 0.557 33.054 32.500 -0.003 0.000 1.077 234 K HN 0.499 nan 8.250 nan 0.000 0.474 235 Y N -0.243 119.991 120.300 -0.111 0.000 2.602 235 Y HA 0.577 5.144 4.550 0.028 0.000 0.342 235 Y C -0.749 175.043 175.900 -0.181 0.000 1.029 235 Y CA -1.436 56.467 58.100 -0.329 0.000 1.080 235 Y CB 1.186 39.187 38.460 -0.766 0.000 1.284 235 Y HN 0.140 nan 8.280 nan 0.000 0.485 236 K N 2.165 122.596 120.400 0.051 0.000 2.270 236 K HA 0.510 4.847 4.320 0.028 0.000 0.255 236 K C -1.311 175.352 176.600 0.106 0.000 0.936 236 K CA -0.910 55.395 56.287 0.030 0.000 0.809 236 K CB 2.354 34.885 32.500 0.052 0.000 1.131 236 K HN 0.765 nan 8.250 nan 0.000 0.427 237 M N 2.702 122.216 119.600 -0.145 0.000 2.495 237 M HA 0.121 4.618 4.480 0.028 0.000 0.346 237 M C 0.016 176.247 176.300 -0.116 0.000 1.251 237 M CA -0.314 54.648 55.300 -0.563 0.000 1.249 237 M CB 0.108 32.045 32.600 -1.104 0.000 1.229 237 M HN 0.522 nan 8.290 nan 0.000 0.450 238 N N 3.663 122.474 118.700 0.185 0.000 2.315 238 N HA -0.046 4.711 4.740 0.028 0.000 0.270 238 N C -1.812 173.862 175.510 0.273 0.000 1.329 238 N CA -0.751 52.433 53.050 0.223 0.000 0.860 238 N CB 0.943 39.563 38.487 0.221 0.000 1.095 238 N HN 0.251 nan 8.380 nan 0.000 0.487 239 P HA -0.152 nan 4.420 nan 0.000 0.220 239 P C 1.190 178.570 177.300 0.134 0.000 1.148 239 P CA 0.901 64.081 63.100 0.133 0.000 0.803 239 P CB 0.092 31.829 31.700 0.061 0.000 0.782 240 R N 0.066 120.640 120.500 0.124 0.000 2.113 240 R HA -0.252 4.105 4.340 0.028 0.000 0.244 240 R C 1.928 178.328 176.300 0.167 0.000 1.142 240 R CA 2.005 58.179 56.100 0.123 0.000 0.953 240 R CB -0.305 30.043 30.300 0.079 0.000 0.860 240 R HN 0.165 nan 8.270 nan 0.000 0.438 241 Q N -1.580 118.279 119.800 0.098 0.000 2.200 241 Q HA -0.022 4.335 4.340 0.028 0.000 0.197 241 Q C 1.578 177.562 176.000 -0.027 0.000 0.953 241 Q CA 1.443 57.220 55.803 -0.043 0.000 0.851 241 Q CB -0.126 28.437 28.738 -0.292 0.000 0.938 241 Q HN 0.391 nan 8.270 nan 0.000 0.488 242 W N 0.857 122.151 121.300 -0.010 0.000 2.595 242 W HA -0.038 4.638 4.660 0.027 0.000 0.257 242 W C 2.241 178.731 176.519 -0.048 0.000 1.267 242 W CA 1.042 58.349 57.345 -0.063 0.000 1.300 242 W CB -0.147 29.241 29.460 -0.120 0.000 1.120 242 W HN 0.159 nan 8.180 nan 0.000 0.618 243 S N -0.896 114.872 115.700 0.114 0.000 2.419 243 S HA -0.244 4.243 4.470 0.028 0.000 0.235 243 S C 1.342 175.845 174.600 -0.163 0.000 1.019 243 S CA 1.416 59.568 58.200 -0.081 0.000 0.982 243 S CB -0.880 62.186 63.200 -0.224 0.000 0.789 243 S HN 0.437 nan 8.310 nan 0.000 0.490 244 H N 0.484 119.585 119.070 0.052 0.000 2.551 244 H HA 0.307 4.880 4.556 0.028 0.000 0.266 244 H C 0.096 175.492 175.328 0.113 0.000 0.977 244 H CA 0.127 56.206 56.048 0.051 0.000 1.163 244 H CB 0.041 29.792 29.762 -0.018 0.000 1.381 244 H HN 0.379 nan 8.280 nan 0.000 0.581 245 I N 2.366 123.035 120.570 0.165 0.000 2.385 245 I HA 0.016 4.203 4.170 0.028 0.000 0.294 245 I C 1.158 177.313 176.117 0.064 0.000 0.988 245 I CA -0.610 60.746 61.300 0.094 0.000 1.265 245 I CB 1.293 39.305 38.000 0.021 0.000 1.388 245 I HN 0.056 nan 8.210 nan 0.000 0.480 246 S N 5.554 121.137 115.700 -0.195 0.000 2.576 246 S HA 0.107 4.594 4.470 0.028 0.000 0.272 246 S C 0.938 175.437 174.600 -0.169 0.000 1.352 246 S CA -0.306 57.647 58.200 -0.411 0.000 1.021 246 S CB 1.186 63.754 63.200 -1.055 0.000 0.887 246 S HN 0.548 nan 8.310 nan 0.000 0.542 247 E N 1.080 121.228 120.200 -0.086 0.000 2.152 247 E HA -0.077 4.290 4.350 0.028 0.000 0.192 247 E C 2.185 178.753 176.600 -0.055 0.000 0.983 247 E CA 1.078 57.454 56.400 -0.039 0.000 0.818 247 E CB -0.670 29.037 29.700 0.012 0.000 0.758 247 E HN 0.714 nan 8.360 nan 0.000 0.467 248 S N 0.705 116.384 115.700 -0.035 0.000 2.359 248 S HA -0.183 4.304 4.470 0.028 0.000 0.224 248 S C 2.069 176.572 174.600 -0.163 0.000 1.035 248 S CA 1.463 59.689 58.200 0.044 0.000 1.018 248 S CB -0.076 63.254 63.200 0.216 0.000 0.876 248 S HN 0.318 nan 8.310 nan 0.000 0.448 249 A N 1.354 123.852 122.820 -0.537 0.000 1.858 249 A HA -0.094 4.243 4.320 0.028 0.000 0.216 249 A C 2.116 179.364 177.584 -0.560 0.000 1.190 249 A CA 1.737 53.118 52.037 -1.093 0.000 0.617 249 A CB -0.685 17.673 19.000 -1.070 0.000 0.827 249 A HN 0.631 nan 8.150 nan 0.000 0.443 250 K N -0.600 119.640 120.400 -0.267 0.000 2.103 250 K HA -0.224 4.113 4.320 0.028 0.000 0.207 250 K C 1.816 178.320 176.600 -0.161 0.000 1.048 250 K CA 1.693 57.886 56.287 -0.156 0.000 0.930 250 K CB -0.279 32.162 32.500 -0.098 0.000 0.716 250 K HN 0.636 nan 8.250 nan 0.000 0.444 251 D N 0.956 121.279 120.400 -0.128 0.000 2.117 251 D HA -0.154 4.503 4.640 0.028 0.000 0.197 251 D C 1.810 178.023 176.300 -0.144 0.000 0.987 251 D CA 0.756 54.720 54.000 -0.059 0.000 0.829 251 D CB 0.063 40.898 40.800 0.058 0.000 0.961 251 D HN 0.068 nan 8.370 nan 0.000 0.460 252 L N -0.192 120.810 121.223 -0.368 0.000 2.027 252 L HA -0.135 4.222 4.340 0.028 0.000 0.206 252 L C 2.324 179.013 176.870 -0.302 0.000 1.074 252 L CA 0.832 55.341 54.840 -0.551 0.000 0.745 252 L CB -0.281 41.309 42.059 -0.782 0.000 0.898 252 L HN 0.065 nan 8.230 nan 0.000 0.433 253 V N 0.364 120.113 119.914 -0.275 0.000 2.250 253 V HA -0.378 3.759 4.120 0.028 0.000 0.250 253 V C 2.638 178.643 176.094 -0.148 0.000 1.060 253 V CA 2.228 64.413 62.300 -0.192 0.000 1.030 253 V CB -0.719 31.015 31.823 -0.149 0.000 0.643 253 V HN 0.501 nan 8.190 nan 0.000 0.445 254 R N -0.346 120.108 120.500 -0.077 0.000 2.081 254 R HA -0.137 4.220 4.340 0.028 0.000 0.235 254 R C 2.472 178.786 176.300 0.022 0.000 1.131 254 R CA 1.525 57.646 56.100 0.035 0.000 0.960 254 R CB -0.406 29.917 30.300 0.039 0.000 0.856 254 R HN 0.504 nan 8.270 nan 0.000 0.436 255 R N 0.118 120.607 120.500 -0.019 0.000 2.148 255 R HA -0.005 4.352 4.340 0.028 0.000 0.227 255 R C 2.175 178.486 176.300 0.018 0.000 1.103 255 R CA 1.223 57.330 56.100 0.011 0.000 0.983 255 R CB -0.088 30.216 30.300 0.007 0.000 0.874 255 R HN 0.260 nan 8.270 nan 0.000 0.451 256 M N -0.038 119.538 119.600 -0.039 0.000 2.388 256 M HA 0.004 4.501 4.480 0.028 0.000 0.265 256 M C 1.328 177.591 176.300 -0.062 0.000 1.088 256 M CA 1.052 56.332 55.300 -0.034 0.000 1.134 256 M CB 0.314 32.862 32.600 -0.087 0.000 1.384 256 M HN 0.066 nan 8.290 nan 0.000 0.447 257 L N 0.269 121.398 121.223 -0.156 0.000 2.728 257 L HA 0.212 4.569 4.340 0.028 0.000 0.235 257 L C 0.237 177.198 176.870 0.151 0.000 1.197 257 L CA -0.677 53.972 54.840 -0.319 0.000 0.992 257 L CB -0.110 41.587 42.059 -0.603 0.000 1.263 257 L HN 0.265 nan 8.230 nan 0.000 0.484 258 M N 0.716 120.447 119.600 0.218 0.000 2.284 258 M HA -0.069 4.428 4.480 0.028 0.000 0.351 258 M C 0.985 177.509 176.300 0.374 0.000 1.443 258 M CA 0.515 55.968 55.300 0.255 0.000 1.031 258 M CB 0.512 33.215 32.600 0.172 0.000 1.893 258 M HN 0.124 nan 8.290 nan 0.000 0.456 259 L N 2.364 123.775 121.223 0.314 0.000 2.017 259 L HA -0.115 4.242 4.340 0.028 0.000 0.208 259 L C 0.457 177.396 176.870 0.114 0.000 1.073 259 L CA 1.318 56.307 54.840 0.248 0.000 0.745 259 L CB -0.122 42.034 42.059 0.161 0.000 0.894 259 L HN 0.697 nan 8.230 nan 0.000 0.432 260 D N -0.029 120.430 120.400 0.098 0.000 2.339 260 D HA 0.050 4.707 4.640 0.028 0.000 0.256 260 D C -1.524 174.823 176.300 0.078 0.000 1.214 260 D CA -2.199 51.836 54.000 0.058 0.000 0.877 260 D CB 1.275 42.104 40.800 0.049 0.000 1.111 260 D HN 0.096 nan 8.370 nan 0.000 0.478 261 P HA -0.141 nan 4.420 nan 0.000 0.219 261 P C 0.899 178.246 177.300 0.079 0.000 1.146 261 P CA 0.794 63.939 63.100 0.075 0.000 0.808 261 P CB 0.197 31.921 31.700 0.039 0.000 0.779 262 A N 0.312 123.167 122.820 0.058 0.000 2.066 262 A HA -0.111 4.225 4.320 0.028 0.000 0.218 262 A C 1.988 179.610 177.584 0.063 0.000 1.157 262 A CA 1.176 53.245 52.037 0.054 0.000 0.670 262 A CB -0.579 18.444 19.000 0.037 0.000 0.804 262 A HN 0.107 nan 8.150 nan 0.000 0.453 263 E N -0.680 119.563 120.200 0.072 0.000 2.460 263 E HA 0.051 4.418 4.350 0.028 0.000 0.200 263 E C 0.663 177.320 176.600 0.094 0.000 1.011 263 E CA -0.196 56.249 56.400 0.075 0.000 0.912 263 E CB 0.000 29.741 29.700 0.068 0.000 0.953 263 E HN 0.528 nan 8.360 nan 0.000 0.494 264 R N 1.728 122.298 120.500 0.116 0.000 2.489 264 R HA 0.124 4.481 4.340 0.028 0.000 0.287 264 R C 0.461 176.835 176.300 0.124 0.000 1.053 264 R CA -0.135 56.047 56.100 0.137 0.000 1.036 264 R CB 0.325 30.735 30.300 0.182 0.000 0.966 264 R HN 0.040 nan 8.270 nan 0.000 0.432 265 I N 3.693 124.331 120.570 0.112 0.000 2.880 265 I HA -0.132 4.055 4.170 0.028 0.000 0.296 265 I C 0.662 176.860 176.117 0.135 0.000 1.220 265 I CA 0.813 62.181 61.300 0.112 0.000 1.435 265 I CB 0.700 38.753 38.000 0.089 0.000 1.339 265 I HN 0.799 nan 8.210 nan 0.000 0.583 266 T N 3.331 117.980 114.554 0.159 0.000 2.847 266 T HA 0.207 4.574 4.350 0.028 0.000 0.279 266 T C 1.191 175.989 174.700 0.164 0.000 0.984 266 T CA -0.789 61.436 62.100 0.207 0.000 0.988 266 T CB 1.583 70.629 68.868 0.296 0.000 1.040 266 T HN 0.408 nan 8.240 nan 0.000 0.528 267 V N 0.946 120.930 119.914 0.117 0.000 2.332 267 V HA -0.172 3.965 4.120 0.028 0.000 0.248 267 V C 2.277 178.301 176.094 -0.117 0.000 1.055 267 V CA 1.824 64.071 62.300 -0.089 0.000 1.038 267 V CB -1.198 30.444 31.823 -0.302 0.000 0.651 267 V HN 0.913 nan 8.190 nan 0.000 0.450 268 Y N 0.767 121.127 120.300 0.100 0.000 2.145 268 Y HA -0.202 4.366 4.550 0.030 0.000 0.286 268 Y C 2.535 178.486 175.900 0.085 0.000 1.145 268 Y CA 1.682 59.835 58.100 0.088 0.000 1.148 268 Y CB -0.612 37.900 38.460 0.087 0.000 0.981 268 Y HN 0.318 nan 8.280 nan 0.000 0.507 269 E N 0.182 120.537 120.200 0.257 0.000 2.110 269 E HA -0.179 4.188 4.350 0.028 0.000 0.193 269 E C 2.428 179.122 176.600 0.157 0.000 0.988 269 E CA 0.872 57.379 56.400 0.178 0.000 0.804 269 E CB -0.314 29.480 29.700 0.157 0.000 0.745 269 E HN 0.483 nan 8.360 nan 0.000 0.458 270 A N 1.437 124.336 122.820 0.131 0.000 1.877 270 A HA -0.164 4.173 4.320 0.028 0.000 0.216 270 A C 2.216 179.881 177.584 0.135 0.000 1.186 270 A CA 1.082 53.188 52.037 0.114 0.000 0.620 270 A CB -0.736 18.300 19.000 0.060 0.000 0.822 270 A HN 0.142 nan 8.150 nan 0.000 0.443 271 L N -0.484 120.797 121.223 0.097 0.000 2.127 271 L HA -0.201 4.156 4.340 0.028 0.000 0.211 271 L C 2.167 179.104 176.870 0.111 0.000 1.089 271 L CA 1.496 56.391 54.840 0.091 0.000 0.757 271 L CB -0.440 41.656 42.059 0.061 0.000 0.899 271 L HN 0.430 nan 8.230 nan 0.000 0.434 272 N N -1.578 117.196 118.700 0.123 0.000 2.398 272 N HA -0.110 4.647 4.740 0.028 0.000 0.188 272 N C 0.632 176.192 175.510 0.084 0.000 1.122 272 N CA 0.081 53.190 53.050 0.098 0.000 0.866 272 N CB -0.006 38.537 38.487 0.094 0.000 0.970 272 N HN 0.219 nan 8.380 nan 0.000 0.462 273 H N 0.609 119.703 119.070 0.040 0.000 2.886 273 H HA 0.046 4.618 4.556 0.027 0.000 0.329 273 H C -1.631 173.696 175.328 -0.002 0.000 1.044 273 H CA -1.122 54.938 56.048 0.020 0.000 1.456 273 H CB 1.387 31.184 29.762 0.059 0.000 1.464 273 H HN 0.064 nan 8.280 nan 0.000 0.573 274 P HA -0.188 nan 4.420 nan 0.000 0.217 274 P C 1.297 178.569 177.300 -0.047 0.000 1.148 274 P CA 1.347 64.192 63.100 -0.425 0.000 0.834 274 P CB -0.158 30.875 31.700 -1.111 0.000 0.783 275 W N -0.331 121.005 121.300 0.059 0.000 2.436 275 W HA -0.040 4.637 4.660 0.027 0.000 0.284 275 W C 1.831 178.419 176.519 0.116 0.000 1.225 275 W CA 1.215 58.655 57.345 0.159 0.000 1.271 275 W CB -0.468 29.111 29.460 0.198 0.000 1.114 275 W HN -0.169 nan 8.180 nan 0.000 0.559 276 L N -0.126 121.237 121.223 0.233 0.000 2.185 276 L HA -0.015 4.342 4.340 0.028 0.000 0.198 276 L C 2.386 179.265 176.870 0.014 0.000 1.079 276 L CA 1.177 56.049 54.840 0.055 0.000 0.780 276 L CB -1.108 41.040 42.059 0.150 0.000 0.955 276 L HN -0.255 nan 8.230 nan 0.000 0.462 277 K N 1.242 121.678 120.400 0.060 0.000 2.063 277 K HA -0.156 4.181 4.320 0.028 0.000 0.208 277 K C 0.468 177.087 176.600 0.033 0.000 1.048 277 K CA 1.559 57.870 56.287 0.040 0.000 0.928 277 K CB 0.106 32.630 32.500 0.038 0.000 0.713 277 K HN 0.225 nan 8.250 nan 0.000 0.442 278 E N -0.297 119.941 120.200 0.064 0.000 3.651 278 E HA 0.088 4.455 4.350 0.028 0.000 0.220 278 E C 0.058 176.723 176.600 0.108 0.000 1.222 278 E CA -0.314 56.154 56.400 0.114 0.000 1.114 278 E CB 0.763 30.613 29.700 0.251 0.000 1.278 278 E HN 0.323 nan 8.360 nan 0.000 0.412 279 R N -0.081 120.387 120.500 -0.053 0.000 2.148 279 R HA -0.098 4.259 4.340 0.028 0.000 0.227 279 R C 0.572 176.794 176.300 -0.129 0.000 1.103 279 R CA 1.423 57.413 56.100 -0.184 0.000 0.983 279 R CB -0.003 30.080 30.300 -0.361 0.000 0.874 279 R HN 0.072 nan 8.270 nan 0.000 0.451 280 D N 0.458 120.803 120.400 -0.091 0.000 2.178 280 D HA -0.128 4.529 4.640 0.028 0.000 0.201 280 D C 2.011 178.263 176.300 -0.080 0.000 0.980 280 D CA 1.209 55.159 54.000 -0.084 0.000 0.842 280 D CB 0.061 40.816 40.800 -0.075 0.000 0.948 280 D HN 0.311 nan 8.370 nan 0.000 0.472 281 R N -1.259 119.184 120.500 -0.095 0.000 2.128 281 R HA 0.007 4.364 4.340 0.028 0.000 0.211 281 R C 1.062 177.169 176.300 -0.323 0.000 1.067 281 R CA 0.758 56.699 56.100 -0.266 0.000 1.010 281 R CB 0.128 30.162 30.300 -0.443 0.000 0.922 281 R HN 0.248 nan 8.270 nan 0.000 0.457 282 Y N -0.732 119.576 120.300 0.014 0.000 2.462 282 Y HA 0.444 5.011 4.550 0.028 0.000 0.253 282 Y C 0.390 176.352 175.900 0.103 0.000 1.095 282 Y CA -0.172 57.974 58.100 0.076 0.000 1.283 282 Y CB 0.813 39.342 38.460 0.116 0.000 1.138 282 Y HN 0.028 nan 8.280 nan 0.000 0.522 283 A N 0.338 123.187 122.820 0.049 0.000 2.289 283 A HA 0.326 4.663 4.320 0.028 0.000 0.298 283 A C -0.724 176.946 177.584 0.144 0.000 1.208 283 A CA -0.443 51.578 52.037 -0.028 0.000 0.845 283 A CB -0.400 18.289 19.000 -0.519 0.000 1.125 283 A HN 0.389 nan 8.150 nan 0.000 0.517 284 Y N 1.244 121.629 120.300 0.143 0.000 2.550 284 Y HA -0.015 4.552 4.550 0.029 0.000 0.343 284 Y C 1.325 177.221 175.900 -0.007 0.000 1.245 284 Y CA 0.048 58.183 58.100 0.058 0.000 1.462 284 Y CB 0.856 39.359 38.460 0.071 0.000 1.340 284 Y HN 0.698 nan 8.280 nan 0.000 0.604 285 K N 2.598 123.083 120.400 0.143 0.000 2.374 285 K HA 0.183 4.520 4.320 0.028 0.000 0.202 285 K C -0.048 176.571 176.600 0.032 0.000 1.040 285 K CA -0.130 56.183 56.287 0.043 0.000 1.085 285 K CB 0.328 32.836 32.500 0.014 0.000 0.873 285 K HN 0.526 nan 8.250 nan 0.000 0.539 286 I N -0.606 119.987 120.570 0.038 0.000 2.634 286 I HA 0.104 4.291 4.170 0.028 0.000 0.284 286 I C 0.335 176.481 176.117 0.049 0.000 1.124 286 I CA -0.506 60.814 61.300 0.033 0.000 1.417 286 I CB 0.318 38.321 38.000 0.004 0.000 1.396 286 I HN -0.016 nan 8.210 nan 0.000 0.571 287 H N 6.089 125.149 119.070 -0.016 0.000 2.897 287 H HA 0.326 4.899 4.556 0.028 0.000 0.347 287 H C -0.773 174.537 175.328 -0.030 0.000 1.068 287 H CA 0.022 56.065 56.048 -0.008 0.000 1.426 287 H CB 0.716 30.485 29.762 0.011 0.000 1.410 287 H HN 0.648 nan 8.280 nan 0.000 0.597 288 L N 8.418 129.266 121.223 -0.624 0.000 2.504 288 L HA 0.238 4.595 4.340 0.028 0.000 0.249 288 L C -1.655 174.900 176.870 -0.525 0.000 1.120 288 L CA -1.543 53.027 54.840 -0.450 0.000 0.997 288 L CB 1.348 43.243 42.059 -0.272 0.000 1.349 288 L HN 0.670 nan 8.230 nan 0.000 0.439 289 P HA -0.069 nan 4.420 nan 0.000 0.229 289 P C 0.938 178.140 177.300 -0.162 0.000 1.160 289 P CA 0.830 63.796 63.100 -0.223 0.000 0.777 289 P CB 0.571 32.262 31.700 -0.016 0.000 0.814 290 E N -0.109 119.948 120.200 -0.238 0.000 2.072 290 E HA -0.069 4.298 4.350 0.028 0.000 0.190 290 E C 1.955 178.458 176.600 -0.161 0.000 0.982 290 E CA 1.349 57.637 56.400 -0.187 0.000 0.803 290 E CB -1.103 28.457 29.700 -0.233 0.000 0.755 290 E HN 0.228 nan 8.360 nan 0.000 0.453 291 T N 1.630 116.067 114.554 -0.195 0.000 2.684 291 T HA -0.117 4.250 4.350 0.028 0.000 0.267 291 T C 2.205 176.843 174.700 -0.104 0.000 1.036 291 T CA 1.340 63.343 62.100 -0.161 0.000 1.148 291 T CB -0.331 68.461 68.868 -0.127 0.000 0.863 291 T HN -0.043 nan 8.240 nan 0.000 0.436 292 V N 1.719 121.584 119.914 -0.083 0.000 2.287 292 V HA -0.168 3.969 4.120 0.028 0.000 0.248 292 V C 2.713 178.783 176.094 -0.040 0.000 1.053 292 V CA 1.655 63.918 62.300 -0.062 0.000 1.027 292 V CB -0.537 31.283 31.823 -0.006 0.000 0.646 292 V HN 0.403 nan 8.190 nan 0.000 0.447 293 E N -0.459 119.718 120.200 -0.038 0.000 2.110 293 E HA -0.192 4.175 4.350 0.028 0.000 0.193 293 E C 2.330 178.919 176.600 -0.017 0.000 0.988 293 E CA 0.962 57.351 56.400 -0.019 0.000 0.804 293 E CB -0.319 29.369 29.700 -0.020 0.000 0.745 293 E HN 0.528 nan 8.360 nan 0.000 0.458 294 Q N 0.342 120.118 119.800 -0.040 0.000 2.079 294 Q HA -0.006 4.351 4.340 0.028 0.000 0.200 294 Q C 2.537 178.541 176.000 0.008 0.000 0.974 294 Q CA 0.529 56.314 55.803 -0.030 0.000 0.840 294 Q CB -0.372 28.321 28.738 -0.074 0.000 0.898 294 Q HN 0.324 nan 8.270 nan 0.000 0.430 295 L N 0.260 121.470 121.223 -0.022 0.000 2.043 295 L HA -0.243 4.114 4.340 0.028 0.000 0.212 295 L C 2.731 179.650 176.870 0.080 0.000 1.075 295 L CA 1.457 56.315 54.840 0.030 0.000 0.752 295 L CB -0.390 41.630 42.059 -0.065 0.000 0.891 295 L HN 0.224 nan 8.230 nan 0.000 0.432 296 R N 0.499 121.022 120.500 0.037 0.000 2.073 296 R HA -0.202 4.155 4.340 0.028 0.000 0.234 296 R C 2.302 178.633 176.300 0.051 0.000 1.134 296 R CA 1.671 57.798 56.100 0.046 0.000 0.952 296 R CB -0.026 30.293 30.300 0.032 0.000 0.850 296 R HN 0.321 nan 8.270 nan 0.000 0.433 297 K N -0.469 119.961 120.400 0.050 0.000 2.097 297 K HA -0.168 4.169 4.320 0.028 0.000 0.206 297 K C 1.919 178.558 176.600 0.066 0.000 1.049 297 K CA 1.508 57.822 56.287 0.045 0.000 0.933 297 K CB -0.334 32.186 32.500 0.035 0.000 0.717 297 K HN 0.138 nan 8.250 nan 0.000 0.442 298 F N 2.859 122.771 119.950 -0.064 0.000 2.134 298 F HA -0.198 4.346 4.527 0.028 0.000 0.299 298 F C 1.639 177.387 175.800 -0.086 0.000 1.097 298 F CA 1.476 59.425 58.000 -0.086 0.000 1.264 298 F CB -0.217 38.718 39.000 -0.108 0.000 1.001 298 F HN 0.004 nan 8.300 nan 0.000 0.479 299 N N 0.784 119.389 118.700 -0.159 0.000 2.188 299 N HA -0.101 4.656 4.740 0.028 0.000 0.184 299 N C 2.017 177.521 175.510 -0.010 0.000 1.018 299 N CA 1.427 54.349 53.050 -0.214 0.000 0.858 299 N CB -0.844 37.635 38.487 -0.013 0.000 0.989 299 N HN 0.429 nan 8.380 nan 0.000 0.426 300 A N 1.133 123.957 122.820 0.007 0.000 1.930 300 A HA -0.063 4.274 4.320 0.028 0.000 0.217 300 A C 2.289 179.860 177.584 -0.021 0.000 1.175 300 A CA 1.036 53.085 52.037 0.020 0.000 0.627 300 A CB -0.331 18.680 19.000 0.020 0.000 0.815 300 A HN 0.176 nan 8.150 nan 0.000 0.443 301 R N -0.577 119.881 120.500 -0.070 0.000 2.073 301 R HA -0.061 4.296 4.340 0.028 0.000 0.234 301 R C 2.477 178.713 176.300 -0.106 0.000 1.134 301 R CA 1.605 57.657 56.100 -0.081 0.000 0.952 301 R CB -0.257 29.992 30.300 -0.086 0.000 0.850 301 R HN 0.494 nan 8.270 nan 0.000 0.433 302 R N 0.163 120.538 120.500 -0.209 0.000 2.096 302 R HA -0.145 4.212 4.340 0.028 0.000 0.235 302 R C 2.108 178.398 176.300 -0.016 0.000 1.127 302 R CA 1.330 57.327 56.100 -0.172 0.000 0.968 302 R CB -0.172 29.928 30.300 -0.333 0.000 0.861 302 R HN -0.019 nan 8.270 nan 0.000 0.440 303 K N 0.827 121.253 120.400 0.042 0.000 2.288 303 K HA 0.025 4.362 4.320 0.028 0.000 0.201 303 K C 1.846 178.452 176.600 0.009 0.000 1.048 303 K CA 0.535 56.854 56.287 0.052 0.000 0.956 303 K CB 0.081 32.614 32.500 0.056 0.000 0.746 303 K HN 0.089 nan 8.250 nan 0.000 0.461 304 L N -0.196 121.027 121.223 -0.000 0.000 2.072 304 L HA -0.126 4.231 4.340 0.028 0.000 0.205 304 L C 2.219 179.089 176.870 -0.001 0.000 1.079 304 L CA 1.211 56.049 54.840 -0.003 0.000 0.752 304 L CB -0.214 41.842 42.059 -0.005 0.000 0.906 304 L HN 0.105 nan 8.230 nan 0.000 0.436 305 K N -0.132 120.267 120.400 -0.001 0.000 2.001 305 K HA -0.028 4.309 4.320 0.028 0.000 0.208 305 K C 1.185 177.790 176.600 0.009 0.000 1.048 305 K CA 0.882 57.173 56.287 0.007 0.000 0.932 305 K CB -0.345 32.162 32.500 0.012 0.000 0.715 305 K HN 0.293 nan 8.250 nan 0.000 0.437 306 G N 0.000 108.807 108.800 0.011 0.000 5.446 306 G HA2 0.000 3.977 3.960 0.028 0.000 0.244 306 G HA3 0.000 3.977 3.960 0.028 0.000 0.244 306 G CA 0.000 45.107 45.100 0.012 0.000 0.502 306 G HN 0.000 nan 8.290 nan 0.000 0.925