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 3ncz_1_B DATA FIRST_RESID 4 DATA SEQUENCE HMSFETRFEK MDNLLRDPKS EVNSDCLLDG LDALVYDLDF PALRKNKNID DATA SEQUENCE NFLSRYKDTI NKIRDLRMKA EDYEVVKVIG RGAFGEVQLV RHKSTRKVYA DATA SEQUENCE MKLLSKFEMI KRSDSAFFWE ERDIMAFANS PWVVQLFYAF QDDRYLYMVM DATA SEQUENCE EYMPGGDLVN LMSNYDVPEK WARFYTAEVV LALDAIHSMG FIHRDVKPDN DATA SEQUENCE MLLDKSGHLK LADFGTCMKM NKEGMVRCDX XVGTPDYISP EVLKSQGXXX DATA SEQUENCE XXXRECDWWS VGVFLYEMLV GDTPFYADSL VGTYSKIMNH KNSXXXXXXX DATA SEQUENCE DISKEAKNLI CAFLTDREVR LGRNGVEEIK RHLFFKNDQW AWETLRDTVA DATA SEQUENCE PVVPDLSSDI DTSNFDDXXX XXGEEETFPI PKAFVGNQLP FVGFTYYSN 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.340 175.328 0.019 0.000 0.993 4 H CA 0.000 56.057 56.048 0.015 0.000 1.023 4 H CB 0.000 29.773 29.762 0.019 0.000 1.292 5 M N 1.238 120.878 119.600 0.067 0.000 2.245 5 M HA 0.624 5.095 4.480 -0.014 0.000 0.292 5 M C 0.496 176.839 176.300 0.073 0.000 1.176 5 M CA -0.614 54.705 55.300 0.032 0.000 1.035 5 M CB 0.811 33.422 32.600 0.019 0.000 1.440 5 M HN 0.621 nan 8.290 nan 0.000 0.494 6 S N -0.549 115.194 115.700 0.071 0.000 2.786 6 S HA 0.540 5.002 4.470 -0.014 0.000 0.307 6 S C 0.566 175.256 174.600 0.149 0.000 1.121 6 S CA -0.753 57.520 58.200 0.122 0.000 0.975 6 S CB 1.301 64.572 63.200 0.117 0.000 1.220 6 S HN 0.678 nan 8.310 nan 0.000 0.550 7 F N 2.241 122.224 119.950 0.055 0.000 2.000 7 F HA -0.044 4.476 4.527 -0.013 0.000 0.295 7 F C 2.786 178.649 175.800 0.106 0.000 1.159 7 F CA 2.360 60.400 58.000 0.066 0.000 1.171 7 F CB -0.561 38.464 39.000 0.043 0.000 0.971 7 F HN 0.813 nan 8.300 nan 0.000 0.479 8 E N -0.706 119.752 120.200 0.429 0.000 2.187 8 E HA -0.245 4.096 4.350 -0.014 0.000 0.199 8 E C 2.017 178.717 176.600 0.166 0.000 1.004 8 E CA 1.914 58.502 56.400 0.314 0.000 0.813 8 E CB -1.426 28.426 29.700 0.253 0.000 0.736 8 E HN 0.439 nan 8.360 nan 0.000 0.468 9 T N 1.153 115.772 114.554 0.109 0.000 2.643 9 T HA -0.072 4.269 4.350 -0.014 0.000 0.256 9 T C 1.954 176.658 174.700 0.006 0.000 1.061 9 T CA 1.329 63.454 62.100 0.042 0.000 1.163 9 T CB -0.232 68.656 68.868 0.034 0.000 0.865 9 T HN 0.116 nan 8.240 nan 0.000 0.407 10 R N 0.086 120.583 120.500 -0.005 0.000 2.140 10 R HA -0.144 4.187 4.340 -0.014 0.000 0.250 10 R C 2.141 178.431 176.300 -0.017 0.000 1.150 10 R CA 1.895 57.976 56.100 -0.031 0.000 0.966 10 R CB -0.623 29.640 30.300 -0.063 0.000 0.869 10 R HN 0.475 nan 8.270 nan 0.000 0.445 11 F N 1.338 121.164 119.950 -0.205 0.000 2.046 11 F HA -0.256 4.263 4.527 -0.013 0.000 0.297 11 F C 2.108 177.853 175.800 -0.091 0.000 1.123 11 F CA 1.567 59.458 58.000 -0.182 0.000 1.199 11 F CB -0.073 38.794 39.000 -0.221 0.000 0.972 11 F HN 0.045 nan 8.300 nan 0.000 0.474 12 E N 0.395 120.362 120.200 -0.388 0.000 2.065 12 E HA -0.303 4.038 4.350 -0.014 0.000 0.201 12 E C 2.180 178.633 176.600 -0.246 0.000 1.016 12 E CA 1.450 57.601 56.400 -0.415 0.000 0.818 12 E CB -0.310 29.259 29.700 -0.218 0.000 0.749 12 E HN 0.227 nan 8.360 nan 0.000 0.453 13 K N 0.469 120.788 120.400 -0.135 0.000 2.218 13 K HA -0.188 4.123 4.320 -0.014 0.000 0.205 13 K C 1.984 178.535 176.600 -0.081 0.000 1.046 13 K CA 1.088 57.323 56.287 -0.086 0.000 0.933 13 K CB -0.071 32.398 32.500 -0.051 0.000 0.728 13 K HN 0.089 nan 8.250 nan 0.000 0.454 14 M N 0.817 120.366 119.600 -0.085 0.000 2.248 14 M HA -0.078 4.393 4.480 -0.014 0.000 0.265 14 M C 1.672 177.936 176.300 -0.060 0.000 1.079 14 M CA 1.435 56.710 55.300 -0.042 0.000 1.150 14 M CB -0.374 32.237 32.600 0.019 0.000 1.366 14 M HN 0.053 nan 8.290 nan 0.000 0.433 15 D N -0.184 120.131 120.400 -0.141 0.000 2.149 15 D HA -0.242 4.390 4.640 -0.014 0.000 0.194 15 D C 1.339 177.579 176.300 -0.100 0.000 1.001 15 D CA 1.664 55.573 54.000 -0.152 0.000 0.849 15 D CB -0.080 40.524 40.800 -0.327 0.000 0.939 15 D HN 0.445 nan 8.370 nan 0.000 0.449 16 N N 0.107 118.742 118.700 -0.108 0.000 2.020 16 N HA -0.197 4.535 4.740 -0.014 0.000 0.200 16 N C 2.033 177.515 175.510 -0.048 0.000 1.054 16 N CA 1.424 54.430 53.050 -0.074 0.000 0.874 16 N CB -0.488 37.957 38.487 -0.071 0.000 1.075 16 N HN 0.147 nan 8.380 nan 0.000 0.446 17 L N 0.252 121.451 121.223 -0.040 0.000 2.081 17 L HA -0.179 4.152 4.340 -0.014 0.000 0.212 17 L C 1.872 178.736 176.870 -0.010 0.000 1.080 17 L CA 0.691 55.517 54.840 -0.024 0.000 0.754 17 L CB -0.423 41.625 42.059 -0.018 0.000 0.893 17 L HN 0.347 nan 8.230 nan 0.000 0.433 18 L N -0.549 120.669 121.223 -0.008 0.000 2.456 18 L HA -0.146 4.185 4.340 -0.014 0.000 0.224 18 L C 2.156 179.033 176.870 0.012 0.000 1.148 18 L CA 1.482 56.327 54.840 0.009 0.000 0.825 18 L CB -0.670 41.398 42.059 0.014 0.000 0.937 18 L HN 0.377 nan 8.230 nan 0.000 0.450 19 R N -1.381 119.119 120.500 -0.001 0.000 2.412 19 R HA 0.046 4.378 4.340 -0.014 0.000 0.212 19 R C 0.289 176.592 176.300 0.005 0.000 0.878 19 R CA -0.304 55.800 56.100 0.006 0.000 1.022 19 R CB 0.358 30.654 30.300 -0.007 0.000 1.265 19 R HN -0.006 nan 8.270 nan 0.000 0.620 20 D N 2.775 123.166 120.400 -0.013 0.000 2.359 20 D HA 0.010 4.641 4.640 -0.014 0.000 0.273 20 D C -1.733 174.554 176.300 -0.023 0.000 1.362 20 D CA -1.666 52.315 54.000 -0.031 0.000 1.010 20 D CB 1.068 41.842 40.800 -0.045 0.000 1.090 20 D HN -0.051 nan 8.370 nan 0.000 0.521 21 P HA -0.112 nan 4.420 nan 0.000 0.228 21 P C 0.661 177.938 177.300 -0.038 0.000 1.151 21 P CA 0.959 64.087 63.100 0.046 0.000 0.770 21 P CB 0.202 32.000 31.700 0.165 0.000 0.786 22 K N -0.916 119.384 120.400 -0.167 0.000 2.432 22 K HA 0.058 4.370 4.320 -0.014 0.000 0.196 22 K C 0.922 177.488 176.600 -0.057 0.000 1.038 22 K CA 0.162 56.349 56.287 -0.168 0.000 0.986 22 K CB -0.135 32.223 32.500 -0.237 0.000 0.782 22 K HN 0.048 nan 8.250 nan 0.000 0.485 23 S N 1.768 117.447 115.700 -0.035 0.000 2.510 23 S HA -0.009 4.452 4.470 -0.014 0.000 0.279 23 S C 1.039 175.643 174.600 0.006 0.000 1.284 23 S CA -0.488 57.702 58.200 -0.017 0.000 1.059 23 S CB 0.624 63.816 63.200 -0.013 0.000 0.901 23 S HN 0.112 nan 8.310 nan 0.000 0.491 24 E N 2.980 123.174 120.200 -0.011 0.000 2.401 24 E HA -0.090 4.252 4.350 -0.014 0.000 0.199 24 E C 1.304 177.911 176.600 0.013 0.000 1.023 24 E CA 0.960 57.351 56.400 -0.014 0.000 0.859 24 E CB -0.280 29.385 29.700 -0.059 0.000 0.780 24 E HN 0.665 nan 8.360 nan 0.000 0.523 25 V N -0.723 119.199 119.914 0.014 0.000 2.909 25 V HA 0.255 4.366 4.120 -0.014 0.000 0.362 25 V C 0.095 176.207 176.094 0.030 0.000 1.356 25 V CA -1.018 61.296 62.300 0.024 0.000 1.195 25 V CB -0.490 31.341 31.823 0.013 0.000 1.256 25 V HN -0.115 nan 8.190 nan 0.000 0.567 26 N N 1.518 120.241 118.700 0.038 0.000 2.353 26 N HA -0.045 4.686 4.740 -0.014 0.000 0.248 26 N C 1.601 177.138 175.510 0.046 0.000 1.240 26 N CA 1.403 54.478 53.050 0.043 0.000 0.862 26 N CB 1.550 40.075 38.487 0.063 0.000 1.086 26 N HN 0.406 nan 8.380 nan 0.000 0.453 27 S N 2.149 117.874 115.700 0.042 0.000 2.393 27 S HA -0.253 4.209 4.470 -0.014 0.000 0.234 27 S C 1.089 175.716 174.600 0.044 0.000 1.064 27 S CA 1.960 60.187 58.200 0.045 0.000 1.088 27 S CB -0.441 62.788 63.200 0.048 0.000 0.939 27 S HN 0.709 nan 8.310 nan 0.000 0.448 28 D N -0.063 120.354 120.400 0.028 0.000 2.218 28 D HA -0.061 4.571 4.640 -0.014 0.000 0.204 28 D C 2.061 178.388 176.300 0.045 0.000 0.976 28 D CA 1.199 55.199 54.000 -0.000 0.000 0.853 28 D CB -0.366 40.365 40.800 -0.115 0.000 0.939 28 D HN 0.489 nan 8.370 nan 0.000 0.481 29 C N 0.471 119.812 119.300 0.069 0.000 2.457 29 C HA -0.010 4.442 4.460 -0.014 0.000 0.278 29 C C 2.857 177.901 174.990 0.090 0.000 1.309 29 C CA 0.013 59.092 59.018 0.102 0.000 1.735 29 C CB -0.915 26.888 27.740 0.104 0.000 1.992 29 C HN 0.350 nan 8.230 nan 0.000 0.493 30 L N 0.089 121.352 121.223 0.068 0.000 2.056 30 L HA -0.147 4.185 4.340 -0.014 0.000 0.207 30 L C 2.540 179.448 176.870 0.064 0.000 1.078 30 L CA 1.322 56.198 54.840 0.060 0.000 0.749 30 L CB -0.812 41.278 42.059 0.052 0.000 0.901 30 L HN 0.317 nan 8.230 nan 0.000 0.433 31 L N -0.117 121.146 121.223 0.065 0.000 2.083 31 L HA -0.242 4.089 4.340 -0.014 0.000 0.209 31 L C 2.216 179.132 176.870 0.077 0.000 1.083 31 L CA 1.135 56.014 54.840 0.065 0.000 0.752 31 L CB -0.394 41.705 42.059 0.066 0.000 0.899 31 L HN 0.292 nan 8.230 nan 0.000 0.433 32 D N -0.497 119.964 120.400 0.102 0.000 2.178 32 D HA -0.140 4.492 4.640 -0.014 0.000 0.201 32 D C 1.970 178.350 176.300 0.133 0.000 0.980 32 D CA 1.279 55.364 54.000 0.141 0.000 0.842 32 D CB -0.145 40.769 40.800 0.190 0.000 0.948 32 D HN 0.406 nan 8.370 nan 0.000 0.472 33 G N 0.480 109.342 108.800 0.105 0.000 2.404 33 G HA2 -0.195 3.757 3.960 -0.014 0.000 0.214 33 G HA3 -0.195 3.757 3.960 -0.014 0.000 0.214 33 G C 1.642 176.578 174.900 0.059 0.000 1.189 33 G CA 0.261 45.413 45.100 0.087 0.000 0.789 33 G HN 0.247 nan 8.290 nan 0.000 0.533 34 L N 0.670 121.914 121.223 0.035 0.000 2.079 34 L HA -0.060 4.271 4.340 -0.014 0.000 0.210 34 L C 2.382 179.240 176.870 -0.020 0.000 1.081 34 L CA 2.174 57.011 54.840 -0.005 0.000 0.752 34 L CB -0.305 41.737 42.059 -0.029 0.000 0.896 34 L HN 0.201 nan 8.230 nan 0.000 0.433 35 D N -0.768 119.627 120.400 -0.008 0.000 2.078 35 D HA -0.198 4.434 4.640 -0.014 0.000 0.193 35 D C 2.158 178.421 176.300 -0.062 0.000 0.990 35 D CA 1.571 55.525 54.000 -0.076 0.000 0.827 35 D CB -0.122 40.679 40.800 0.003 0.000 0.975 35 D HN 0.375 nan 8.370 nan 0.000 0.451 36 A N 0.387 123.265 122.820 0.097 0.000 1.859 36 A HA -0.184 4.128 4.320 -0.014 0.000 0.217 36 A C 2.294 179.962 177.584 0.139 0.000 1.198 36 A CA 1.747 53.902 52.037 0.197 0.000 0.629 36 A CB -1.200 17.920 19.000 0.201 0.000 0.830 36 A HN 0.364 nan 8.150 nan 0.000 0.446 37 L N -0.065 121.213 121.223 0.092 0.000 1.997 37 L HA -0.212 4.120 4.340 -0.014 0.000 0.216 37 L C 2.555 179.463 176.870 0.064 0.000 1.074 37 L CA 2.256 57.145 54.840 0.081 0.000 0.763 37 L CB -0.685 41.395 42.059 0.036 0.000 0.890 37 L HN 0.214 nan 8.230 nan 0.000 0.434 38 V N -1.428 118.498 119.914 0.020 0.000 2.392 38 V HA -0.350 3.762 4.120 -0.014 0.000 0.249 38 V C 2.259 178.312 176.094 -0.069 0.000 1.059 38 V CA 1.740 64.020 62.300 -0.033 0.000 1.051 38 V CB -0.871 30.880 31.823 -0.120 0.000 0.658 38 V HN 0.399 nan 8.190 nan 0.000 0.455 39 Y N 0.768 121.046 120.300 -0.037 0.000 2.089 39 Y HA -0.185 4.356 4.550 -0.015 0.000 0.282 39 Y C 2.484 178.221 175.900 -0.271 0.000 1.139 39 Y CA 1.424 59.470 58.100 -0.090 0.000 1.123 39 Y CB -0.803 37.656 38.460 -0.000 0.000 0.980 39 Y HN 0.300 nan 8.280 nan 0.000 0.493 40 D N -0.490 119.915 120.400 0.008 0.000 2.378 40 D HA -0.081 4.551 4.640 -0.014 0.000 0.222 40 D C 1.922 178.085 176.300 -0.228 0.000 0.980 40 D CA 0.827 54.763 54.000 -0.107 0.000 0.907 40 D CB -0.021 40.787 40.800 0.013 0.000 0.899 40 D HN 0.348 nan 8.370 nan 0.000 0.527 41 L N -0.423 120.655 121.223 -0.242 0.000 2.467 41 L HA 0.081 4.412 4.340 -0.014 0.000 0.213 41 L C 0.789 177.458 176.870 -0.334 0.000 1.053 41 L CA -0.040 54.697 54.840 -0.172 0.000 0.847 41 L CB 0.204 42.259 42.059 -0.007 0.000 1.075 41 L HN -0.237 nan 8.230 nan 0.000 0.479 42 D N 1.035 121.193 120.400 -0.403 0.000 2.598 42 D HA 0.059 4.690 4.640 -0.014 0.000 0.231 42 D C -1.085 175.101 176.300 -0.191 0.000 1.127 42 D CA 0.363 54.231 54.000 -0.220 0.000 1.126 42 D CB -0.367 40.387 40.800 -0.076 0.000 1.124 42 D HN -0.190 nan 8.370 nan 0.000 0.485 43 F N 1.125 121.125 119.950 0.083 0.000 2.556 43 F HA 0.337 4.856 4.527 -0.014 0.000 0.314 43 F C -1.356 174.477 175.800 0.056 0.000 1.106 43 F CA -2.790 55.248 58.000 0.062 0.000 0.911 43 F CB 1.452 40.484 39.000 0.054 0.000 1.190 43 F HN -0.037 nan 8.300 nan 0.000 0.448 44 P HA -0.275 nan 4.420 nan 0.000 0.216 44 P C 1.529 178.903 177.300 0.124 0.000 1.167 44 P CA 3.011 66.195 63.100 0.140 0.000 0.914 44 P CB 0.112 31.872 31.700 0.100 0.000 0.793 45 A N -0.693 122.202 122.820 0.124 0.000 1.884 45 A HA -0.235 4.076 4.320 -0.014 0.000 0.219 45 A C 2.318 179.970 177.584 0.112 0.000 1.197 45 A CA 2.182 54.281 52.037 0.102 0.000 0.637 45 A CB -1.757 17.297 19.000 0.092 0.000 0.827 45 A HN 0.130 nan 8.150 nan 0.000 0.450 46 L N -1.870 119.447 121.223 0.156 0.000 2.072 46 L HA -0.106 4.225 4.340 -0.014 0.000 0.205 46 L C 2.734 179.661 176.870 0.095 0.000 1.079 46 L CA 1.276 56.196 54.840 0.132 0.000 0.752 46 L CB -0.548 41.612 42.059 0.168 0.000 0.906 46 L HN 0.332 nan 8.230 nan 0.000 0.436 47 R N 0.588 121.148 120.500 0.099 0.000 2.261 47 R HA -0.159 4.173 4.340 -0.014 0.000 0.236 47 R C 1.932 178.270 176.300 0.064 0.000 1.141 47 R CA 0.912 57.059 56.100 0.077 0.000 1.001 47 R CB -0.153 30.195 30.300 0.080 0.000 0.866 47 R HN 0.333 nan 8.270 nan 0.000 0.468 48 K N 0.473 120.911 120.400 0.063 0.000 2.585 48 K HA -0.090 4.221 4.320 -0.014 0.000 0.194 48 K C 0.451 177.075 176.600 0.040 0.000 1.037 48 K CA 0.312 56.628 56.287 0.049 0.000 0.964 48 K CB -0.182 32.346 32.500 0.047 0.000 0.787 48 K HN 0.074 nan 8.250 nan 0.000 0.488 49 N N 1.545 120.269 118.700 0.040 0.000 2.422 49 N HA -0.004 4.727 4.740 -0.014 0.000 0.266 49 N C 0.603 176.130 175.510 0.029 0.000 1.007 49 N CA 0.063 53.129 53.050 0.027 0.000 0.941 49 N CB 1.584 40.080 38.487 0.015 0.000 1.115 49 N HN -0.232 nan 8.380 nan 0.000 0.492 50 K N 3.824 124.239 120.400 0.024 0.000 2.031 50 K HA -0.277 4.035 4.320 -0.014 0.000 0.228 50 K C 1.196 177.818 176.600 0.037 0.000 1.050 50 K CA 2.004 58.307 56.287 0.027 0.000 0.980 50 K CB -0.349 32.162 32.500 0.018 0.000 0.738 50 K HN 0.633 nan 8.250 nan 0.000 0.451 51 N N 0.214 118.926 118.700 0.021 0.000 2.018 51 N HA -0.191 4.540 4.740 -0.014 0.000 0.196 51 N C 2.056 177.599 175.510 0.054 0.000 1.043 51 N CA 2.133 55.196 53.050 0.022 0.000 0.856 51 N CB -0.465 38.003 38.487 -0.031 0.000 1.042 51 N HN 0.306 nan 8.380 nan 0.000 0.423 52 I N 1.210 121.796 120.570 0.026 0.000 2.058 52 I HA -0.274 3.887 4.170 -0.014 0.000 0.235 52 I C 2.257 178.451 176.117 0.128 0.000 1.053 52 I CA 1.517 62.854 61.300 0.062 0.000 1.313 52 I CB -0.589 37.426 38.000 0.026 0.000 1.039 52 I HN 0.043 nan 8.210 nan 0.000 0.396 53 D N 1.162 121.615 120.400 0.089 0.000 2.158 53 D HA -0.210 4.421 4.640 -0.014 0.000 0.197 53 D C 1.853 178.211 176.300 0.096 0.000 0.995 53 D CA 1.536 55.587 54.000 0.085 0.000 0.846 53 D CB -0.191 40.645 40.800 0.061 0.000 0.941 53 D HN 0.201 nan 8.370 nan 0.000 0.456 54 N N -0.727 118.037 118.700 0.106 0.000 2.084 54 N HA -0.138 4.593 4.740 -0.014 0.000 0.190 54 N C 1.541 177.145 175.510 0.156 0.000 1.030 54 N CA 0.593 53.707 53.050 0.107 0.000 0.849 54 N CB -0.682 37.865 38.487 0.100 0.000 1.012 54 N HN 0.230 nan 8.380 nan 0.000 0.423 55 F N 1.725 121.710 119.950 0.059 0.000 2.026 55 F HA -0.111 4.407 4.527 -0.015 0.000 0.296 55 F C 2.080 177.964 175.800 0.139 0.000 1.133 55 F CA 1.347 59.415 58.000 0.113 0.000 1.188 55 F CB -0.579 38.445 39.000 0.040 0.000 0.968 55 F HN -0.029 nan 8.300 nan 0.000 0.476 56 L N -0.698 120.639 121.223 0.191 0.000 2.189 56 L HA -0.266 4.065 4.340 -0.014 0.000 0.214 56 L C 2.312 179.191 176.870 0.015 0.000 1.097 56 L CA 1.440 56.324 54.840 0.073 0.000 0.764 56 L CB -0.869 41.244 42.059 0.089 0.000 0.900 56 L HN 0.150 nan 8.230 nan 0.000 0.436 57 S N -0.934 114.779 115.700 0.022 0.000 2.461 57 S HA -0.086 4.375 4.470 -0.014 0.000 0.228 57 S C 2.001 176.567 174.600 -0.057 0.000 1.005 57 S CA 0.642 58.837 58.200 -0.008 0.000 0.942 57 S CB 0.005 63.209 63.200 0.008 0.000 0.776 57 S HN 0.374 nan 8.310 nan 0.000 0.514 58 R N -0.217 120.230 120.500 -0.090 0.000 2.140 58 R HA 0.099 4.431 4.340 -0.014 0.000 0.213 58 R C 0.633 176.712 176.300 -0.368 0.000 1.059 58 R CA 0.933 56.903 56.100 -0.216 0.000 1.000 58 R CB -0.022 30.138 30.300 -0.233 0.000 0.910 58 R HN 0.347 nan 8.270 nan 0.000 0.455 59 Y N 0.184 120.293 120.300 -0.319 0.000 2.607 59 Y HA 0.277 4.818 4.550 -0.014 0.000 0.266 59 Y C 1.858 177.641 175.900 -0.196 0.000 1.178 59 Y CA 0.323 58.240 58.100 -0.306 0.000 1.226 59 Y CB 0.451 38.613 38.460 -0.498 0.000 1.144 59 Y HN 0.122 nan 8.280 nan 0.000 0.528 60 K N 0.418 120.790 120.400 -0.047 0.000 1.963 60 K HA -0.173 4.138 4.320 -0.014 0.000 0.216 60 K C 1.586 178.161 176.600 -0.042 0.000 1.045 60 K CA 2.251 58.517 56.287 -0.035 0.000 0.954 60 K CB -1.142 31.340 32.500 -0.031 0.000 0.732 60 K HN 0.288 nan 8.250 nan 0.000 0.442 61 D N 0.122 120.487 120.400 -0.058 0.000 2.127 61 D HA -0.155 4.476 4.640 -0.014 0.000 0.190 61 D C 2.091 178.359 176.300 -0.054 0.000 1.000 61 D CA 2.418 56.385 54.000 -0.055 0.000 0.839 61 D CB -0.543 40.218 40.800 -0.065 0.000 0.955 61 D HN 0.533 nan 8.370 nan 0.000 0.446 62 T N 1.854 116.362 114.554 -0.077 0.000 2.652 62 T HA -0.146 4.195 4.350 -0.014 0.000 0.267 62 T C 2.061 176.753 174.700 -0.014 0.000 1.039 62 T CA 0.542 62.607 62.100 -0.058 0.000 1.153 62 T CB -0.126 68.682 68.868 -0.099 0.000 0.863 62 T HN 0.081 nan 8.240 nan 0.000 0.428 63 I N 1.982 122.556 120.570 0.006 0.000 2.394 63 I HA -0.102 4.059 4.170 -0.014 0.000 0.251 63 I C 2.206 178.303 176.117 -0.033 0.000 1.136 63 I CA 0.979 62.277 61.300 -0.004 0.000 1.425 63 I CB -1.058 36.929 38.000 -0.021 0.000 1.079 63 I HN 0.316 nan 8.210 nan 0.000 0.425 64 N N 0.796 119.477 118.700 -0.032 0.000 2.084 64 N HA -0.221 4.511 4.740 -0.014 0.000 0.190 64 N C 1.829 177.327 175.510 -0.021 0.000 1.030 64 N CA 1.090 54.124 53.050 -0.026 0.000 0.849 64 N CB -0.103 38.372 38.487 -0.019 0.000 1.012 64 N HN 0.376 nan 8.380 nan 0.000 0.423 65 K N 0.702 121.089 120.400 -0.022 0.000 2.015 65 K HA -0.189 4.123 4.320 -0.014 0.000 0.216 65 K C 2.004 178.595 176.600 -0.016 0.000 1.052 65 K CA 1.280 57.555 56.287 -0.021 0.000 0.937 65 K CB -0.181 32.305 32.500 -0.023 0.000 0.719 65 K HN -0.051 nan 8.250 nan 0.000 0.446 66 I N 1.442 122.008 120.570 -0.007 0.000 2.044 66 I HA -0.376 3.785 4.170 -0.014 0.000 0.234 66 I C 2.295 178.411 176.117 -0.001 0.000 1.031 66 I CA 1.528 62.830 61.300 0.004 0.000 1.305 66 I CB -0.591 37.419 38.000 0.016 0.000 1.026 66 I HN 0.214 nan 8.210 nan 0.000 0.392 67 R N 0.013 120.509 120.500 -0.006 0.000 2.224 67 R HA -0.319 4.013 4.340 -0.014 0.000 0.255 67 R C 2.044 178.335 176.300 -0.014 0.000 1.130 67 R CA 2.356 58.457 56.100 0.001 0.000 0.957 67 R CB -1.498 28.802 30.300 0.001 0.000 0.907 67 R HN 0.532 nan 8.270 nan 0.000 0.446 68 D N 0.546 120.932 120.400 -0.023 0.000 2.097 68 D HA -0.090 4.541 4.640 -0.014 0.000 0.195 68 D C 2.152 178.417 176.300 -0.059 0.000 0.989 68 D CA 1.076 55.053 54.000 -0.040 0.000 0.827 68 D CB -0.055 40.725 40.800 -0.033 0.000 0.966 68 D HN 0.177 nan 8.370 nan 0.000 0.456 69 L N 0.178 121.373 121.223 -0.047 0.000 1.973 69 L HA -0.059 4.272 4.340 -0.014 0.000 0.208 69 L C 1.575 178.396 176.870 -0.082 0.000 1.073 69 L CA 0.759 55.564 54.840 -0.059 0.000 0.746 69 L CB -0.587 41.451 42.059 -0.034 0.000 0.891 69 L HN -0.077 nan 8.230 nan 0.000 0.433 70 R N 0.219 120.698 120.500 -0.036 0.000 2.829 70 R HA -0.087 4.244 4.340 -0.014 0.000 0.267 70 R C 0.252 176.457 176.300 -0.159 0.000 0.985 70 R CA -0.024 56.068 56.100 -0.014 0.000 1.128 70 R CB 0.049 30.415 30.300 0.110 0.000 1.010 70 R HN 0.155 nan 8.270 nan 0.000 0.449 71 M N 3.000 122.453 119.600 -0.245 0.000 2.269 71 M HA -0.003 4.469 4.480 -0.014 0.000 0.350 71 M C -0.234 175.620 176.300 -0.743 0.000 1.429 71 M CA 0.781 55.731 55.300 -0.583 0.000 1.063 71 M CB 0.230 32.374 32.600 -0.759 0.000 1.841 71 M HN 0.399 nan 8.290 nan 0.000 0.455 72 K N 4.230 124.211 120.400 -0.698 0.000 2.395 72 K HA 0.616 4.927 4.320 -0.014 0.000 0.245 72 K C -0.071 176.214 176.600 -0.524 0.000 1.017 72 K CA -0.318 55.630 56.287 -0.565 0.000 0.852 72 K CB 1.174 33.533 32.500 -0.235 0.000 1.311 72 K HN 0.622 nan 8.250 nan 0.000 0.452 73 A N 0.910 123.570 122.820 -0.267 0.000 2.070 73 A HA -0.126 4.185 4.320 -0.014 0.000 0.220 73 A C 1.571 179.158 177.584 0.005 0.000 1.159 73 A CA 1.310 53.311 52.037 -0.060 0.000 0.656 73 A CB -0.686 18.288 19.000 -0.044 0.000 0.800 73 A HN 0.841 nan 8.150 nan 0.000 0.453 74 E N -0.000 120.155 120.200 -0.074 0.000 2.401 74 E HA -0.174 4.168 4.350 -0.014 0.000 0.199 74 E C 0.456 176.985 176.600 -0.118 0.000 1.023 74 E CA 0.957 57.319 56.400 -0.063 0.000 0.859 74 E CB -0.194 29.464 29.700 -0.071 0.000 0.780 74 E HN 0.522 nan 8.360 nan 0.000 0.523 75 D N -0.619 119.638 120.400 -0.237 0.000 2.355 75 D HA 0.001 4.632 4.640 -0.014 0.000 0.218 75 D C -0.600 175.348 176.300 -0.587 0.000 1.004 75 D CA 0.611 54.346 54.000 -0.442 0.000 0.880 75 D CB 0.126 40.488 40.800 -0.729 0.000 0.911 75 D HN 0.146 nan 8.370 nan 0.000 0.528 76 Y N 0.612 120.826 120.300 -0.142 0.000 2.341 76 Y HA 0.250 4.792 4.550 -0.015 0.000 0.338 76 Y C 0.336 176.235 175.900 -0.001 0.000 0.965 76 Y CA -1.087 56.975 58.100 -0.062 0.000 1.108 76 Y CB 1.384 39.831 38.460 -0.021 0.000 1.180 76 Y HN -0.276 nan 8.280 nan 0.000 0.458 77 E N 2.839 123.126 120.200 0.145 0.000 2.194 77 E HA 0.323 4.664 4.350 -0.014 0.000 0.284 77 E C -1.239 175.426 176.600 0.109 0.000 1.035 77 E CA -0.551 55.908 56.400 0.099 0.000 0.836 77 E CB 1.304 31.040 29.700 0.060 0.000 1.070 77 E HN 0.512 nan 8.360 nan 0.000 0.401 78 V N 6.994 126.957 119.914 0.083 0.000 2.339 78 V HA 0.047 4.159 4.120 -0.014 0.000 0.261 78 V C 0.788 176.893 176.094 0.019 0.000 1.058 78 V CA -0.116 62.218 62.300 0.055 0.000 0.897 78 V CB 0.745 32.603 31.823 0.057 0.000 1.052 78 V HN 0.766 nan 8.190 nan 0.000 0.480 79 V N 5.728 125.638 119.914 -0.006 0.000 2.223 79 V HA -0.002 4.109 4.120 -0.014 0.000 0.244 79 V C 1.047 177.121 176.094 -0.033 0.000 1.045 79 V CA 1.971 64.256 62.300 -0.026 0.000 1.000 79 V CB -0.338 31.451 31.823 -0.056 0.000 0.635 79 V HN 0.886 nan 8.190 nan 0.000 0.445 80 K N -1.063 119.299 120.400 -0.064 0.000 2.542 80 K HA 0.391 4.703 4.320 -0.014 0.000 0.259 80 K C -1.457 175.094 176.600 -0.080 0.000 0.932 80 K CA -0.619 55.634 56.287 -0.057 0.000 0.820 80 K CB 2.409 34.879 32.500 -0.050 0.000 1.345 80 K HN -0.039 nan 8.250 nan 0.000 0.432 81 V N 5.863 125.747 119.914 -0.049 0.000 2.540 81 V HA 0.026 4.138 4.120 -0.014 0.000 0.297 81 V C 1.106 177.158 176.094 -0.071 0.000 1.024 81 V CA 0.631 62.899 62.300 -0.054 0.000 1.105 81 V CB 0.469 32.278 31.823 -0.024 0.000 0.938 81 V HN 0.732 nan 8.190 nan 0.000 0.482 82 I N 2.497 122.997 120.570 -0.116 0.000 4.240 82 I HA 0.714 4.876 4.170 -0.014 0.000 0.331 82 I C 0.521 176.622 176.117 -0.027 0.000 1.381 82 I CA 0.154 61.361 61.300 -0.156 0.000 1.136 82 I CB 0.678 38.369 38.000 -0.514 0.000 1.137 82 I HN 0.622 nan 8.210 nan 0.000 0.411 83 G N 1.455 110.250 108.800 -0.009 0.000 2.547 83 G HA2 0.548 4.500 3.960 -0.014 0.000 0.291 83 G HA3 0.548 4.500 3.960 -0.014 0.000 0.291 83 G C -1.897 173.007 174.900 0.007 0.000 1.471 83 G CA -1.029 44.091 45.100 0.034 0.000 0.798 83 G HN 0.280 nan 8.290 nan 0.000 0.504 84 R N 0.291 120.800 120.500 0.014 0.000 2.518 84 R HA 0.616 4.947 4.340 -0.014 0.000 0.296 84 R C 0.385 176.687 176.300 0.003 0.000 1.080 84 R CA -0.021 56.077 56.100 -0.005 0.000 0.922 84 R CB 1.139 31.433 30.300 -0.010 0.000 1.184 84 R HN 1.003 nan 8.270 nan 0.000 0.445 85 G N 1.071 109.875 108.800 0.006 0.000 2.532 85 G HA2 0.435 4.386 3.960 -0.014 0.000 0.291 85 G HA3 0.435 4.386 3.960 -0.014 0.000 0.291 85 G C 0.612 175.543 174.900 0.053 0.000 1.349 85 G CA -0.116 45.006 45.100 0.037 0.000 1.038 85 G HN 0.682 nan 8.290 nan 0.000 0.518 86 A N -1.250 121.655 122.820 0.142 0.000 1.929 86 A HA 0.222 4.533 4.320 -0.014 0.000 0.216 86 A C 1.593 179.184 177.584 0.013 0.000 1.176 86 A CA 0.946 53.038 52.037 0.092 0.000 0.628 86 A CB -0.284 18.824 19.000 0.180 0.000 0.816 86 A HN 0.505 nan 8.150 nan 0.000 0.444 87 F N -1.154 118.744 119.950 -0.087 0.000 2.654 87 F HA 0.480 4.999 4.527 -0.013 0.000 0.303 87 F C 1.107 176.783 175.800 -0.206 0.000 1.099 87 F CA 0.171 58.107 58.000 -0.106 0.000 1.270 87 F CB 0.699 39.689 39.000 -0.016 0.000 1.024 87 F HN 0.411 nan 8.300 nan 0.000 0.548 88 G N 0.763 109.538 108.800 -0.040 0.000 2.324 88 G HA2 0.235 4.186 3.960 -0.014 0.000 0.293 88 G HA3 0.235 4.186 3.960 -0.014 0.000 0.293 88 G C -1.902 172.917 174.900 -0.134 0.000 1.297 88 G CA -1.069 43.916 45.100 -0.193 0.000 0.853 88 G HN 0.063 nan 8.290 nan 0.000 0.535 89 E N -0.909 119.196 120.200 -0.158 0.000 2.222 89 E HA 0.660 5.001 4.350 -0.014 0.000 0.272 89 E C -1.007 175.537 176.600 -0.094 0.000 0.982 89 E CA -0.927 55.416 56.400 -0.095 0.000 0.842 89 E CB 2.574 32.232 29.700 -0.070 0.000 1.144 89 E HN 0.301 nan 8.360 nan 0.000 0.397 90 V N 2.738 122.615 119.914 -0.061 0.000 2.370 90 V HA 0.167 4.279 4.120 -0.014 0.000 0.279 90 V C -0.166 175.884 176.094 -0.073 0.000 1.029 90 V CA -0.430 61.835 62.300 -0.059 0.000 0.870 90 V CB 0.837 32.643 31.823 -0.029 0.000 0.984 90 V HN 0.715 nan 8.190 nan 0.000 0.451 91 Q N 4.616 124.370 119.800 -0.077 0.000 2.356 91 Q HA 0.668 5.000 4.340 -0.014 0.000 0.270 91 Q C -1.051 174.875 176.000 -0.124 0.000 1.058 91 Q CA -1.074 54.673 55.803 -0.093 0.000 0.802 91 Q CB 2.618 31.327 28.738 -0.048 0.000 1.303 91 Q HN 0.538 nan 8.270 nan 0.000 0.444 92 L N 3.513 124.611 121.223 -0.208 0.000 2.453 92 L HA 0.408 4.739 4.340 -0.014 0.000 0.272 92 L C -0.753 176.037 176.870 -0.134 0.000 1.182 92 L CA 0.334 55.004 54.840 -0.283 0.000 0.858 92 L CB 1.201 42.981 42.059 -0.464 0.000 1.120 92 L HN 0.635 nan 8.230 nan 0.000 0.474 93 V N 3.153 123.029 119.914 -0.063 0.000 3.114 93 V HA 0.703 4.815 4.120 -0.014 0.000 0.308 93 V C -0.872 175.313 176.094 0.151 0.000 1.168 93 V CA -1.045 61.301 62.300 0.077 0.000 1.015 93 V CB 1.941 33.856 31.823 0.153 0.000 1.050 93 V HN 0.962 nan 8.190 nan 0.000 0.433 94 R N 1.392 122.009 120.500 0.195 0.000 2.513 94 R HA 0.419 4.750 4.340 -0.014 0.000 0.301 94 R C -1.044 175.417 176.300 0.268 0.000 0.968 94 R CA -0.735 55.484 56.100 0.198 0.000 0.872 94 R CB 1.101 31.451 30.300 0.082 0.000 1.177 94 R HN 1.098 nan 8.270 nan 0.000 0.444 95 H N 4.218 123.401 119.070 0.189 0.000 3.026 95 H HA 0.019 4.567 4.556 -0.015 0.000 0.289 95 H C 0.307 175.565 175.328 -0.117 0.000 1.022 95 H CA 0.912 56.913 56.048 -0.078 0.000 1.477 95 H CB 0.846 30.604 29.762 -0.007 0.000 1.510 95 H HN 0.624 nan 8.280 nan 0.000 0.535 96 K N 2.332 122.838 120.400 0.177 0.000 2.020 96 K HA -0.185 4.126 4.320 -0.014 0.000 0.212 96 K C 2.135 178.707 176.600 -0.046 0.000 1.050 96 K CA 2.072 58.387 56.287 0.046 0.000 0.929 96 K CB 0.074 32.571 32.500 -0.006 0.000 0.714 96 K HN 0.639 nan 8.250 nan 0.000 0.443 97 S N -0.211 115.403 115.700 -0.142 0.000 2.436 97 S HA -0.053 4.408 4.470 -0.014 0.000 0.228 97 S C 1.788 176.151 174.600 -0.394 0.000 1.014 97 S CA 1.294 59.318 58.200 -0.294 0.000 0.950 97 S CB -0.134 62.892 63.200 -0.291 0.000 0.784 97 S HN 0.215 nan 8.310 nan 0.000 0.504 98 T N 0.380 114.565 114.554 -0.615 0.000 3.015 98 T HA 0.327 4.669 4.350 -0.014 0.000 0.250 98 T C 0.484 175.087 174.700 -0.163 0.000 1.057 98 T CA -0.101 61.764 62.100 -0.392 0.000 1.066 98 T CB 0.096 68.698 68.868 -0.443 0.000 0.959 98 T HN 0.224 nan 8.240 nan 0.000 0.488 99 R N 0.078 120.520 120.500 -0.098 0.000 3.922 99 R HA -0.101 4.231 4.340 -0.014 0.000 0.447 99 R C -0.216 176.074 176.300 -0.017 0.000 1.035 99 R CA 0.788 56.868 56.100 -0.033 0.000 1.289 99 R CB -1.748 28.521 30.300 -0.051 0.000 1.906 99 R HN 0.373 nan 8.270 nan 0.000 0.540 100 K N 1.139 121.541 120.400 0.004 0.000 2.258 100 K HA 0.395 4.707 4.320 -0.014 0.000 0.264 100 K C 0.363 176.864 176.600 -0.165 0.000 1.007 100 K CA -0.298 55.921 56.287 -0.113 0.000 0.941 100 K CB 1.072 33.505 32.500 -0.111 0.000 0.966 100 K HN -0.129 nan 8.250 nan 0.000 0.480 101 V N 3.510 123.188 119.914 -0.393 0.000 2.448 101 V HA 0.359 4.470 4.120 -0.014 0.000 0.295 101 V C -0.975 174.864 176.094 -0.425 0.000 1.025 101 V CA -0.688 61.460 62.300 -0.253 0.000 0.859 101 V CB 0.586 32.348 31.823 -0.103 0.000 0.988 101 V HN 0.593 nan 8.190 nan 0.000 0.431 102 Y N 1.939 122.299 120.300 0.100 0.000 2.693 102 Y HA 0.830 5.371 4.550 -0.014 0.000 0.331 102 Y C 0.305 176.231 175.900 0.044 0.000 1.092 102 Y CA -1.183 56.993 58.100 0.127 0.000 1.131 102 Y CB 1.772 40.328 38.460 0.161 0.000 1.318 102 Y HN 0.589 nan 8.280 nan 0.000 0.510 103 A N 1.525 124.507 122.820 0.271 0.000 2.291 103 A HA 0.643 4.955 4.320 -0.014 0.000 0.311 103 A C -1.070 176.556 177.584 0.070 0.000 1.224 103 A CA -0.581 51.518 52.037 0.103 0.000 0.821 103 A CB 0.396 19.494 19.000 0.162 0.000 1.172 103 A HN 0.780 nan 8.150 nan 0.000 0.494 104 M N 3.319 122.909 119.600 -0.017 0.000 2.088 104 M HA 0.354 4.825 4.480 -0.014 0.000 0.346 104 M C -0.231 176.028 176.300 -0.068 0.000 1.111 104 M CA -0.285 54.975 55.300 -0.067 0.000 1.017 104 M CB 0.551 33.075 32.600 -0.127 0.000 1.568 104 M HN 0.660 nan 8.290 nan 0.000 0.445 105 K N 5.038 125.390 120.400 -0.079 0.000 2.201 105 K HA 0.526 4.837 4.320 -0.014 0.000 0.278 105 K C -1.423 175.053 176.600 -0.207 0.000 1.027 105 K CA -0.503 55.720 56.287 -0.106 0.000 0.909 105 K CB 0.935 33.395 32.500 -0.067 0.000 1.062 105 K HN 0.742 nan 8.250 nan 0.000 0.465 106 L N 5.472 126.537 121.223 -0.264 0.000 2.344 106 L HA 0.512 4.843 4.340 -0.014 0.000 0.272 106 L C -0.639 175.949 176.870 -0.470 0.000 1.035 106 L CA -1.089 53.470 54.840 -0.468 0.000 0.807 106 L CB 1.214 42.985 42.059 -0.481 0.000 1.237 106 L HN 0.595 nan 8.230 nan 0.000 0.442 107 L N 1.800 122.657 121.223 -0.610 0.000 2.482 107 L HA 0.236 4.567 4.340 -0.014 0.000 0.269 107 L C -0.169 176.437 176.870 -0.439 0.000 0.967 107 L CA -0.264 54.315 54.840 -0.435 0.000 0.851 107 L CB 2.063 43.877 42.059 -0.409 0.000 1.242 107 L HN 0.512 nan 8.230 nan 0.000 0.404 108 S N 2.359 117.873 115.700 -0.310 0.000 2.443 108 S HA 0.100 4.561 4.470 -0.014 0.000 0.284 108 S C 1.241 175.948 174.600 0.178 0.000 1.206 108 S CA -0.273 57.888 58.200 -0.065 0.000 1.074 108 S CB 0.335 63.508 63.200 -0.046 0.000 0.963 108 S HN 0.604 nan 8.310 nan 0.000 0.501 109 K N 3.784 124.327 120.400 0.239 0.000 2.089 109 K HA -0.161 4.151 4.320 -0.014 0.000 0.210 109 K C 1.544 178.545 176.600 0.669 0.000 1.048 109 K CA 1.455 58.018 56.287 0.460 0.000 0.926 109 K CB -0.312 32.512 32.500 0.540 0.000 0.714 109 K HN 0.674 nan 8.250 nan 0.000 0.448 110 F N 3.085 123.116 119.950 0.134 0.000 1.993 110 F HA -0.245 4.274 4.527 -0.015 0.000 0.297 110 F C 2.119 177.862 175.800 -0.095 0.000 1.177 110 F CA 1.704 59.436 58.000 -0.446 0.000 1.182 110 F CB -0.844 37.760 39.000 -0.660 0.000 0.958 110 F HN 0.031 nan 8.300 nan 0.000 0.496 111 E N 0.162 120.310 120.200 -0.087 0.000 2.236 111 E HA -0.340 4.001 4.350 -0.014 0.000 0.205 111 E C 2.256 178.891 176.600 0.058 0.000 1.028 111 E CA 1.844 58.105 56.400 -0.232 0.000 0.827 111 E CB -0.945 28.565 29.700 -0.317 0.000 0.735 111 E HN 0.538 nan 8.360 nan 0.000 0.470 112 M N -0.366 119.488 119.600 0.424 0.000 2.394 112 M HA -0.072 4.399 4.480 -0.014 0.000 0.264 112 M C 1.920 178.520 176.300 0.500 0.000 1.073 112 M CA 0.880 56.599 55.300 0.699 0.000 1.111 112 M CB 0.146 33.186 32.600 0.732 0.000 1.401 112 M HN 0.009 nan 8.290 nan 0.000 0.448 113 I N -0.767 120.079 120.570 0.461 0.000 2.628 113 I HA -0.146 4.016 4.170 -0.014 0.000 0.255 113 I C 2.196 178.488 176.117 0.292 0.000 1.119 113 I CA 0.720 62.257 61.300 0.395 0.000 1.448 113 I CB -0.299 38.052 38.000 0.584 0.000 1.133 113 I HN 0.144 nan 8.210 nan 0.000 0.438 114 K N 1.214 121.774 120.400 0.267 0.000 1.988 114 K HA -0.189 4.123 4.320 -0.014 0.000 0.221 114 K C 0.533 177.173 176.600 0.067 0.000 1.053 114 K CA 1.416 57.783 56.287 0.133 0.000 0.959 114 K CB -0.092 32.356 32.500 -0.087 0.000 0.728 114 K HN 0.059 nan 8.250 nan 0.000 0.447 115 R N 0.951 121.461 120.500 0.016 0.000 2.522 115 R HA -0.007 4.324 4.340 -0.014 0.000 0.284 115 R C 1.258 177.625 176.300 0.113 0.000 1.032 115 R CA 0.415 56.532 56.100 0.028 0.000 1.049 115 R CB 0.660 30.946 30.300 -0.023 0.000 0.956 115 R HN 0.312 nan 8.270 nan 0.000 0.422 116 S N 0.378 116.130 115.700 0.086 0.000 2.571 116 S HA -0.138 4.324 4.470 -0.014 0.000 0.245 116 S C 0.529 175.206 174.600 0.128 0.000 0.976 116 S CA 0.464 58.721 58.200 0.096 0.000 0.954 116 S CB -0.230 63.005 63.200 0.059 0.000 0.756 116 S HN 0.573 nan 8.310 nan 0.000 0.535 117 D N 2.746 123.252 120.400 0.177 0.000 2.598 117 D HA 0.248 4.879 4.640 -0.014 0.000 0.231 117 D C -0.114 176.382 176.300 0.327 0.000 1.127 117 D CA 0.192 54.333 54.000 0.236 0.000 1.126 117 D CB -0.413 40.591 40.800 0.340 0.000 1.124 117 D HN 0.329 nan 8.370 nan 0.000 0.485 118 S N 0.797 116.621 115.700 0.206 0.000 2.648 118 S HA 0.617 5.079 4.470 -0.014 0.000 0.305 118 S C 0.083 174.661 174.600 -0.036 0.000 1.094 118 S CA 0.035 58.310 58.200 0.125 0.000 0.983 118 S CB 1.317 64.578 63.200 0.101 0.000 1.101 118 S HN 0.623 nan 8.310 nan 0.000 0.514 119 A N 1.159 123.762 122.820 -0.361 0.000 2.791 119 A HA -0.166 4.146 4.320 -0.014 0.000 0.292 119 A C 0.312 177.768 177.584 -0.213 0.000 1.487 119 A CA 1.654 53.525 52.037 -0.277 0.000 0.760 119 A CB -2.719 16.349 19.000 0.113 0.000 1.031 119 A HN 1.795 nan 8.150 nan 0.000 0.503 120 F N -2.507 117.085 119.950 -0.596 0.000 2.680 120 F HA 0.400 4.919 4.527 -0.014 0.000 0.290 120 F C 1.109 176.767 175.800 -0.236 0.000 1.114 120 F CA 0.295 58.123 58.000 -0.288 0.000 1.333 120 F CB -0.532 38.321 39.000 -0.245 0.000 1.091 120 F HN 0.359 nan 8.300 nan 0.000 0.606 121 F N -1.944 117.305 119.950 -1.167 0.000 2.802 121 F HA 0.260 4.778 4.527 -0.015 0.000 0.300 121 F C 1.107 176.626 175.800 -0.468 0.000 1.168 121 F CA -1.321 56.093 58.000 -0.977 0.000 1.433 121 F CB -1.861 36.411 39.000 -1.214 0.000 1.115 121 F HN 0.002 nan 8.300 nan 0.000 0.582 122 W N 1.542 122.900 121.300 0.097 0.000 2.407 122 W HA -0.014 4.639 4.660 -0.012 0.000 0.305 122 W C 2.085 178.622 176.519 0.029 0.000 1.196 122 W CA 1.278 58.713 57.345 0.150 0.000 1.311 122 W CB -0.417 29.103 29.460 0.099 0.000 1.135 122 W HN 0.024 nan 8.180 nan 0.000 0.514 123 E N 0.365 120.680 120.200 0.192 0.000 2.077 123 E HA -0.248 4.093 4.350 -0.014 0.000 0.193 123 E C 1.804 178.324 176.600 -0.133 0.000 0.989 123 E CA 1.641 58.027 56.400 -0.023 0.000 0.800 123 E CB -0.366 29.243 29.700 -0.151 0.000 0.746 123 E HN 0.363 nan 8.360 nan 0.000 0.452 124 E N 1.036 121.204 120.200 -0.052 0.000 2.047 124 E HA -0.235 4.107 4.350 -0.014 0.000 0.191 124 E C 2.230 178.699 176.600 -0.218 0.000 0.987 124 E CA 0.878 57.231 56.400 -0.079 0.000 0.799 124 E CB 0.052 29.789 29.700 0.060 0.000 0.752 124 E HN 0.090 nan 8.360 nan 0.000 0.449 125 R N 0.587 120.970 120.500 -0.194 0.000 2.103 125 R HA -0.213 4.119 4.340 -0.014 0.000 0.234 125 R C 1.746 177.799 176.300 -0.410 0.000 1.132 125 R CA 2.385 58.276 56.100 -0.349 0.000 0.925 125 R CB -0.433 29.626 30.300 -0.401 0.000 0.842 125 R HN 0.142 nan 8.270 nan 0.000 0.430 126 D N 0.333 120.614 120.400 -0.197 0.000 2.160 126 D HA -0.217 4.414 4.640 -0.014 0.000 0.189 126 D C 1.908 178.087 176.300 -0.202 0.000 1.003 126 D CA 2.081 56.031 54.000 -0.084 0.000 0.846 126 D CB -0.245 40.654 40.800 0.165 0.000 0.949 126 D HN 0.310 nan 8.370 nan 0.000 0.446 127 I N 0.035 120.474 120.570 -0.219 0.000 2.069 127 I HA -0.314 3.848 4.170 -0.014 0.000 0.237 127 I C 2.467 178.317 176.117 -0.446 0.000 1.053 127 I CA 1.131 62.264 61.300 -0.279 0.000 1.311 127 I CB -0.300 37.457 38.000 -0.406 0.000 1.030 127 I HN 0.055 nan 8.210 nan 0.000 0.398 128 M N -0.003 119.235 119.600 -0.604 0.000 2.346 128 M HA -0.186 4.285 4.480 -0.014 0.000 0.263 128 M C 2.050 178.010 176.300 -0.566 0.000 1.064 128 M CA 1.678 56.625 55.300 -0.588 0.000 1.083 128 M CB -0.343 31.939 32.600 -0.531 0.000 1.399 128 M HN 0.371 nan 8.290 nan 0.000 0.435 129 A N -1.568 120.780 122.820 -0.787 0.000 2.169 129 A HA 0.166 4.477 4.320 -0.014 0.000 0.210 129 A C 1.104 177.999 177.584 -1.147 0.000 1.168 129 A CA 0.311 51.650 52.037 -1.164 0.000 0.813 129 A CB -0.013 17.798 19.000 -1.980 0.000 0.861 129 A HN 0.534 nan 8.150 nan 0.000 0.481 130 F N -2.630 117.204 119.950 -0.193 0.000 2.915 130 F HA 0.330 4.853 4.527 -0.008 0.000 0.347 130 F C 2.028 177.785 175.800 -0.072 0.000 1.104 130 F CA 0.151 58.085 58.000 -0.110 0.000 1.126 130 F CB 0.279 39.224 39.000 -0.091 0.000 1.145 130 F HN 0.128 nan 8.300 nan 0.000 0.541 131 A N 0.577 123.397 122.820 -0.001 0.000 1.933 131 A HA -0.211 4.100 4.320 -0.014 0.000 0.218 131 A C 1.404 179.003 177.584 0.024 0.000 1.175 131 A CA 1.564 53.611 52.037 0.017 0.000 0.628 131 A CB -0.658 18.316 19.000 -0.045 0.000 0.814 131 A HN 0.455 nan 8.150 nan 0.000 0.444 132 N N -1.218 117.473 118.700 -0.015 0.000 2.725 132 N HA -0.156 4.575 4.740 -0.014 0.000 0.251 132 N C -0.363 175.147 175.510 -0.000 0.000 1.031 132 N CA 1.012 54.060 53.050 -0.005 0.000 0.720 132 N CB -1.437 37.072 38.487 0.037 0.000 0.930 132 N HN 0.520 nan 8.380 nan 0.000 0.543 133 S N -0.615 115.079 115.700 -0.010 0.000 2.526 133 S HA 0.658 5.119 4.470 -0.014 0.000 0.293 133 S C -1.712 172.854 174.600 -0.056 0.000 1.092 133 S CA -1.307 56.900 58.200 0.011 0.000 0.980 133 S CB 1.633 64.898 63.200 0.110 0.000 1.048 133 S HN 0.080 nan 8.310 nan 0.000 0.483 134 P HA 0.008 nan 4.420 nan 0.000 0.225 134 P C 0.466 177.580 177.300 -0.309 0.000 1.148 134 P CA 0.904 63.810 63.100 -0.324 0.000 0.779 134 P CB -0.052 31.320 31.700 -0.546 0.000 0.780 135 W N -0.347 120.964 121.300 0.019 0.000 2.863 135 W HA 0.109 4.760 4.660 -0.016 0.000 0.258 135 W C 0.408 176.948 176.519 0.034 0.000 1.298 135 W CA -0.179 57.179 57.345 0.022 0.000 1.451 135 W CB 0.251 29.722 29.460 0.017 0.000 1.107 135 W HN -0.366 nan 8.180 nan 0.000 0.641 136 V N 1.159 121.195 119.914 0.203 0.000 2.459 136 V HA 0.206 4.318 4.120 -0.014 0.000 0.295 136 V C 0.264 176.361 176.094 0.006 0.000 1.029 136 V CA -1.331 61.050 62.300 0.134 0.000 0.874 136 V CB 1.536 33.372 31.823 0.021 0.000 0.985 136 V HN -0.335 nan 8.190 nan 0.000 0.438 137 V N 4.477 124.405 119.914 0.023 0.000 2.617 137 V HA 0.017 4.129 4.120 -0.014 0.000 0.304 137 V C 0.527 176.518 176.094 -0.172 0.000 1.040 137 V CA 0.408 62.688 62.300 -0.033 0.000 1.149 137 V CB 1.037 32.880 31.823 0.035 0.000 0.914 137 V HN 0.974 nan 8.190 nan 0.000 0.487 138 Q N 3.969 123.650 119.800 -0.198 0.000 2.274 138 Q HA 0.426 4.758 4.340 -0.014 0.000 0.256 138 Q C -0.865 174.834 176.000 -0.502 0.000 0.927 138 Q CA -0.829 54.740 55.803 -0.389 0.000 0.939 138 Q CB 1.496 29.935 28.738 -0.499 0.000 1.201 138 Q HN 0.684 nan 8.270 nan 0.000 0.426 139 L N 4.130 125.068 121.223 -0.475 0.000 2.290 139 L HA 0.244 4.575 4.340 -0.014 0.000 0.284 139 L C -0.586 176.034 176.870 -0.418 0.000 1.078 139 L CA 0.357 54.986 54.840 -0.351 0.000 0.815 139 L CB 0.487 42.360 42.059 -0.309 0.000 1.162 139 L HN 0.781 nan 8.230 nan 0.000 0.435 140 F N 3.734 123.621 119.950 -0.106 0.000 2.437 140 F HA 0.259 4.778 4.527 -0.013 0.000 0.288 140 F C -0.228 175.228 175.800 -0.575 0.000 1.085 140 F CA 0.045 57.824 58.000 -0.369 0.000 1.430 140 F CB 0.027 38.711 39.000 -0.527 0.000 1.120 140 F HN 0.292 nan 8.300 nan 0.000 0.556 141 Y N -0.834 119.599 120.300 0.222 0.000 2.534 141 Y HA 0.685 5.226 4.550 -0.014 0.000 0.345 141 Y C -0.502 175.514 175.900 0.194 0.000 1.031 141 Y CA -2.194 56.038 58.100 0.221 0.000 1.022 141 Y CB 1.561 40.172 38.460 0.252 0.000 1.292 141 Y HN -0.177 nan 8.280 nan 0.000 0.459 142 A N 3.251 126.300 122.820 0.380 0.000 2.385 142 A HA 0.840 5.152 4.320 -0.014 0.000 0.290 142 A C -1.465 176.298 177.584 0.299 0.000 1.094 142 A CA -0.567 51.544 52.037 0.125 0.000 0.729 142 A CB 0.308 19.119 19.000 -0.315 0.000 1.194 142 A HN 0.711 nan 8.150 nan 0.000 0.442 143 F N 0.409 120.548 119.950 0.314 0.000 2.726 143 F HA 0.894 5.412 4.527 -0.015 0.000 0.324 143 F C -0.612 175.401 175.800 0.355 0.000 1.140 143 F CA -0.972 57.202 58.000 0.290 0.000 0.964 143 F CB 1.327 40.453 39.000 0.209 0.000 1.399 143 F HN 0.696 nan 8.300 nan 0.000 0.491 144 Q N 0.014 120.134 119.800 0.533 0.000 2.479 144 Q HA 0.552 4.884 4.340 -0.014 0.000 0.276 144 Q C -2.400 173.825 176.000 0.374 0.000 0.989 144 Q CA -0.904 55.116 55.803 0.360 0.000 0.864 144 Q CB 2.904 31.705 28.738 0.106 0.000 1.444 144 Q HN 0.782 nan 8.270 nan 0.000 0.388 145 D N 0.558 121.160 120.400 0.337 0.000 2.720 145 D HA 0.235 4.867 4.640 -0.014 0.000 0.232 145 D C 0.287 176.634 176.300 0.078 0.000 1.173 145 D CA 0.078 54.231 54.000 0.255 0.000 1.082 145 D CB 0.089 41.014 40.800 0.209 0.000 1.235 145 D HN 0.576 nan 8.370 nan 0.000 0.636 146 D N -0.781 119.510 120.400 -0.181 0.000 2.224 146 D HA -0.106 4.525 4.640 -0.014 0.000 0.205 146 D C 1.525 177.743 176.300 -0.137 0.000 0.965 146 D CA 1.046 54.759 54.000 -0.478 0.000 0.852 146 D CB -0.085 40.246 40.800 -0.781 0.000 0.947 146 D HN 0.301 nan 8.370 nan 0.000 0.494 147 R N -1.202 119.234 120.500 -0.107 0.000 2.121 147 R HA 0.221 4.552 4.340 -0.014 0.000 0.206 147 R C 0.522 176.879 176.300 0.095 0.000 1.094 147 R CA 0.341 56.379 56.100 -0.103 0.000 1.055 147 R CB 0.358 30.378 30.300 -0.467 0.000 0.964 147 R HN 0.236 nan 8.270 nan 0.000 0.473 148 Y N 0.473 120.703 120.300 -0.117 0.000 2.570 148 Y HA 0.447 4.988 4.550 -0.015 0.000 0.345 148 Y C -0.207 175.374 175.900 -0.530 0.000 1.014 148 Y CA -1.477 56.389 58.100 -0.389 0.000 1.063 148 Y CB 1.840 39.922 38.460 -0.631 0.000 1.272 148 Y HN -0.220 nan 8.280 nan 0.000 0.477 149 L N 1.695 122.535 121.223 -0.639 0.000 2.357 149 L HA 0.389 4.721 4.340 -0.014 0.000 0.273 149 L C -1.370 175.061 176.870 -0.731 0.000 1.080 149 L CA -0.607 53.761 54.840 -0.786 0.000 0.803 149 L CB 0.640 41.857 42.059 -1.403 0.000 1.174 149 L HN 0.487 nan 8.230 nan 0.000 0.443 150 Y N 2.213 122.219 120.300 -0.489 0.000 2.376 150 Y HA 0.548 5.089 4.550 -0.015 0.000 0.340 150 Y C -0.145 175.508 175.900 -0.412 0.000 0.965 150 Y CA -0.794 56.936 58.100 -0.616 0.000 1.078 150 Y CB 1.851 39.495 38.460 -1.360 0.000 1.193 150 Y HN 0.374 nan 8.280 nan 0.000 0.452 151 M N 4.576 124.087 119.600 -0.148 0.000 2.027 151 M HA 0.327 4.799 4.480 -0.014 0.000 0.329 151 M C -1.236 175.034 176.300 -0.050 0.000 0.971 151 M CA -0.725 54.526 55.300 -0.082 0.000 0.933 151 M CB 1.139 33.694 32.600 -0.074 0.000 1.392 151 M HN 0.325 nan 8.290 nan 0.000 0.394 152 V N 5.830 125.746 119.914 0.003 0.000 2.470 152 V HA 0.367 4.479 4.120 -0.014 0.000 0.276 152 V C 0.198 176.407 176.094 0.193 0.000 1.040 152 V CA 0.129 62.459 62.300 0.050 0.000 1.008 152 V CB 0.373 32.266 31.823 0.117 0.000 0.990 152 V HN 0.905 nan 8.190 nan 0.000 0.477 153 M N 2.273 122.050 119.600 0.295 0.000 2.465 153 M HA 0.557 5.029 4.480 -0.014 0.000 0.284 153 M C -0.383 176.225 176.300 0.513 0.000 1.212 153 M CA -0.777 54.737 55.300 0.355 0.000 0.910 153 M CB 1.891 34.553 32.600 0.105 0.000 1.725 153 M HN 0.561 nan 8.290 nan 0.000 0.477 154 E N 2.468 123.043 120.200 0.626 0.000 3.434 154 E HA -0.181 4.160 4.350 -0.014 0.000 0.248 154 E C -1.528 175.272 176.600 0.332 0.000 0.895 154 E CA 0.375 57.095 56.400 0.533 0.000 0.953 154 E CB 0.266 30.147 29.700 0.302 0.000 0.893 154 E HN 0.574 nan 8.360 nan 0.000 0.570 155 Y N 5.893 126.296 120.300 0.171 0.000 2.425 155 Y HA 0.129 4.671 4.550 -0.015 0.000 0.331 155 Y C -0.205 175.753 175.900 0.097 0.000 1.157 155 Y CA -0.604 57.556 58.100 0.100 0.000 1.372 155 Y CB 0.741 39.228 38.460 0.046 0.000 1.253 155 Y HN 0.455 nan 8.280 nan 0.000 0.536 156 M N 9.468 128.825 119.600 -0.404 0.000 2.103 156 M HA 0.217 4.688 4.480 -0.014 0.000 0.350 156 M C -2.025 173.891 176.300 -0.640 0.000 1.100 156 M CA -1.894 53.168 55.300 -0.396 0.000 1.042 156 M CB 1.055 33.635 32.600 -0.034 0.000 1.368 156 M HN 0.473 nan 8.290 nan 0.000 0.404 157 P HA -0.003 nan 4.420 nan 0.000 0.226 157 P C 1.475 178.766 177.300 -0.015 0.000 1.153 157 P CA 0.820 63.707 63.100 -0.355 0.000 0.777 157 P CB 0.196 31.777 31.700 -0.198 0.000 0.794 158 G N -0.200 108.543 108.800 -0.095 0.000 2.446 158 G HA2 0.160 4.111 3.960 -0.014 0.000 0.217 158 G HA3 0.160 4.111 3.960 -0.014 0.000 0.217 158 G C 0.812 175.583 174.900 -0.214 0.000 1.168 158 G CA 0.781 45.812 45.100 -0.114 0.000 0.771 158 G HN 0.636 nan 8.290 nan 0.000 0.551 159 G N -0.204 108.445 108.800 -0.253 0.000 2.603 159 G HA2 0.214 4.166 3.960 -0.014 0.000 0.686 159 G HA3 0.214 4.166 3.960 -0.014 0.000 0.686 159 G C -0.824 173.888 174.900 -0.314 0.000 1.286 159 G CA -0.019 44.711 45.100 -0.618 0.000 0.871 159 G HN 0.810 nan 8.290 nan 0.000 0.568 160 D N -0.272 119.950 120.400 -0.296 0.000 2.329 160 D HA 0.436 5.068 4.640 -0.014 0.000 0.246 160 D C 1.711 177.902 176.300 -0.182 0.000 1.111 160 D CA -1.026 52.876 54.000 -0.163 0.000 0.941 160 D CB 0.646 41.392 40.800 -0.090 0.000 1.169 160 D HN 0.255 nan 8.370 nan 0.000 0.441 161 L N 1.355 122.483 121.223 -0.158 0.000 2.353 161 L HA -0.092 4.239 4.340 -0.014 0.000 0.220 161 L C 2.016 178.870 176.870 -0.026 0.000 1.133 161 L CA 0.632 55.397 54.840 -0.125 0.000 0.798 161 L CB -0.569 41.436 42.059 -0.090 0.000 0.922 161 L HN 0.404 nan 8.230 nan 0.000 0.445 162 V N -0.013 119.882 119.914 -0.031 0.000 2.244 162 V HA -0.270 3.842 4.120 -0.014 0.000 0.244 162 V C 2.444 178.527 176.094 -0.017 0.000 1.042 162 V CA 1.819 64.125 62.300 0.010 0.000 1.006 162 V CB -0.502 31.326 31.823 0.007 0.000 0.641 162 V HN 0.550 nan 8.190 nan 0.000 0.446 163 N N 0.137 118.793 118.700 -0.073 0.000 2.094 163 N HA -0.207 4.524 4.740 -0.014 0.000 0.191 163 N C 2.062 177.514 175.510 -0.097 0.000 1.023 163 N CA 1.981 54.977 53.050 -0.090 0.000 0.857 163 N CB -0.098 38.289 38.487 -0.167 0.000 1.013 163 N HN 0.470 nan 8.380 nan 0.000 0.426 164 L N 0.936 122.068 121.223 -0.152 0.000 1.955 164 L HA -0.182 4.150 4.340 -0.014 0.000 0.213 164 L C 2.653 179.488 176.870 -0.058 0.000 1.072 164 L CA 1.433 56.150 54.840 -0.206 0.000 0.755 164 L CB -0.292 41.611 42.059 -0.259 0.000 0.888 164 L HN 0.240 nan 8.230 nan 0.000 0.432 165 M N -0.958 118.660 119.600 0.031 0.000 2.337 165 M HA -0.231 4.240 4.480 -0.014 0.000 0.261 165 M C 2.472 178.834 176.300 0.104 0.000 1.067 165 M CA 1.765 57.130 55.300 0.109 0.000 1.074 165 M CB -0.389 32.286 32.600 0.125 0.000 1.395 165 M HN 0.511 nan 8.290 nan 0.000 0.431 166 S N 0.782 116.524 115.700 0.071 0.000 2.355 166 S HA -0.127 4.335 4.470 -0.014 0.000 0.222 166 S C 1.523 176.198 174.600 0.124 0.000 1.031 166 S CA 1.336 59.582 58.200 0.077 0.000 0.993 166 S CB -0.289 62.939 63.200 0.047 0.000 0.859 166 S HN 0.554 nan 8.310 nan 0.000 0.453 167 N N -0.705 118.092 118.700 0.162 0.000 2.424 167 N HA 0.076 4.808 4.740 -0.014 0.000 0.178 167 N C -0.757 175.136 175.510 0.638 0.000 1.060 167 N CA 0.449 53.694 53.050 0.325 0.000 0.901 167 N CB 0.238 38.912 38.487 0.313 0.000 0.979 167 N HN 0.380 nan 8.380 nan 0.000 0.451 168 Y N 0.145 120.521 120.300 0.126 0.000 2.570 168 Y HA 0.258 4.800 4.550 -0.014 0.000 0.345 168 Y C -0.118 175.839 175.900 0.094 0.000 1.014 168 Y CA -1.811 56.386 58.100 0.162 0.000 1.063 168 Y CB 0.846 39.527 38.460 0.368 0.000 1.272 168 Y HN -0.216 nan 8.280 nan 0.000 0.477 169 D N 1.935 122.416 120.400 0.135 0.000 2.619 169 D HA 0.170 4.802 4.640 -0.014 0.000 0.224 169 D C -0.477 175.786 176.300 -0.062 0.000 1.133 169 D CA 0.095 54.101 54.000 0.010 0.000 1.017 169 D CB 0.231 40.990 40.800 -0.069 0.000 1.077 169 D HN 0.228 nan 8.370 nan 0.000 0.503 170 V N 4.554 124.502 119.914 0.057 0.000 2.621 170 V HA -0.053 4.059 4.120 -0.014 0.000 0.300 170 V C -1.424 174.592 176.094 -0.129 0.000 1.031 170 V CA -0.522 61.805 62.300 0.044 0.000 1.210 170 V CB -0.423 31.516 31.823 0.193 0.000 0.864 170 V HN 0.336 nan 8.190 nan 0.000 0.477 171 P HA 0.313 nan 4.420 nan 0.000 0.281 171 P C 0.682 177.932 177.300 -0.082 0.000 1.264 171 P CA -0.663 62.281 63.100 -0.259 0.000 0.824 171 P CB 1.210 32.646 31.700 -0.439 0.000 1.092 172 E N 0.118 120.313 120.200 -0.009 0.000 2.219 172 E HA -0.211 4.130 4.350 -0.014 0.000 0.198 172 E C 1.682 178.390 176.600 0.179 0.000 0.998 172 E CA 1.331 57.819 56.400 0.145 0.000 0.818 172 E CB -0.053 29.753 29.700 0.176 0.000 0.741 172 E HN 0.454 nan 8.360 nan 0.000 0.477 173 K N 0.192 120.635 120.400 0.071 0.000 1.965 173 K HA -0.182 4.130 4.320 -0.014 0.000 0.218 173 K C 1.941 178.715 176.600 0.291 0.000 1.048 173 K CA 1.709 58.078 56.287 0.136 0.000 0.960 173 K CB -0.245 32.315 32.500 0.100 0.000 0.732 173 K HN 0.134 nan 8.250 nan 0.000 0.444 174 W N 0.350 121.638 121.300 -0.020 0.000 2.290 174 W HA -0.257 4.394 4.660 -0.014 0.000 0.328 174 W C 2.475 178.968 176.519 -0.043 0.000 1.272 174 W CA 1.208 58.454 57.345 -0.165 0.000 1.262 174 W CB -1.495 27.895 29.460 -0.117 0.000 1.151 174 W HN 0.321 nan 8.180 nan 0.000 0.473 175 A N 0.217 123.251 122.820 0.357 0.000 1.909 175 A HA -0.354 3.957 4.320 -0.014 0.000 0.221 175 A C 2.183 180.015 177.584 0.413 0.000 1.223 175 A CA 3.156 55.388 52.037 0.325 0.000 0.658 175 A CB -1.249 17.890 19.000 0.230 0.000 0.831 175 A HN 0.366 nan 8.150 nan 0.000 0.462 176 R N -1.901 118.880 120.500 0.468 0.000 2.083 176 R HA -0.171 4.161 4.340 -0.014 0.000 0.237 176 R C 2.015 178.601 176.300 0.475 0.000 1.137 176 R CA 1.950 58.357 56.100 0.512 0.000 0.951 176 R CB -0.475 29.944 30.300 0.197 0.000 0.851 176 R HN 0.568 nan 8.270 nan 0.000 0.434 177 F N 0.301 120.340 119.950 0.147 0.000 1.997 177 F HA -0.318 4.201 4.527 -0.014 0.000 0.296 177 F C 1.820 177.608 175.800 -0.020 0.000 1.160 177 F CA 1.804 59.737 58.000 -0.112 0.000 1.176 177 F CB -0.681 38.106 39.000 -0.355 0.000 0.964 177 F HN 0.002 nan 8.300 nan 0.000 0.484 178 Y N 1.148 121.749 120.300 0.503 0.000 2.069 178 Y HA -0.293 4.249 4.550 -0.015 0.000 0.278 178 Y C 2.770 178.843 175.900 0.289 0.000 1.175 178 Y CA 1.721 60.043 58.100 0.369 0.000 1.134 178 Y CB -1.882 36.826 38.460 0.415 0.000 0.965 178 Y HN 0.135 nan 8.280 nan 0.000 0.498 179 T N 0.260 115.149 114.554 0.558 0.000 2.597 179 T HA -0.312 4.029 4.350 -0.014 0.000 0.267 179 T C 2.214 177.166 174.700 0.419 0.000 1.053 179 T CA 2.055 64.485 62.100 0.549 0.000 1.165 179 T CB -0.899 68.321 68.868 0.587 0.000 0.863 179 T HN 0.475 nan 8.240 nan 0.000 0.427 180 A N 1.181 124.228 122.820 0.378 0.000 1.940 180 A HA -0.153 4.158 4.320 -0.014 0.000 0.219 180 A C 2.254 179.786 177.584 -0.088 0.000 1.176 180 A CA 1.702 53.824 52.037 0.142 0.000 0.631 180 A CB -0.562 18.335 19.000 -0.170 0.000 0.814 180 A HN 0.572 nan 8.150 nan 0.000 0.446 181 E N -0.385 119.664 120.200 -0.250 0.000 2.077 181 E HA -0.122 4.219 4.350 -0.014 0.000 0.193 181 E C 1.973 178.316 176.600 -0.428 0.000 0.989 181 E CA 1.323 57.506 56.400 -0.362 0.000 0.800 181 E CB -0.203 29.418 29.700 -0.133 0.000 0.746 181 E HN 0.416 nan 8.360 nan 0.000 0.452 182 V N 1.007 120.846 119.914 -0.124 0.000 2.469 182 V HA -0.227 3.884 4.120 -0.014 0.000 0.251 182 V C 2.304 178.321 176.094 -0.128 0.000 1.064 182 V CA 1.261 63.492 62.300 -0.115 0.000 1.066 182 V CB -0.384 31.451 31.823 0.020 0.000 0.667 182 V HN 0.134 nan 8.190 nan 0.000 0.461 183 V N -0.430 119.460 119.914 -0.040 0.000 2.379 183 V HA -0.172 3.940 4.120 -0.014 0.000 0.245 183 V C 2.252 178.255 176.094 -0.151 0.000 1.044 183 V CA 1.511 63.839 62.300 0.046 0.000 1.036 183 V CB -0.620 31.252 31.823 0.081 0.000 0.664 183 V HN 0.425 nan 8.190 nan 0.000 0.453 184 L N 0.530 121.517 121.223 -0.394 0.000 2.131 184 L HA -0.145 4.187 4.340 -0.014 0.000 0.210 184 L C 2.722 179.049 176.870 -0.906 0.000 1.092 184 L CA 1.555 56.032 54.840 -0.605 0.000 0.759 184 L CB -0.780 40.852 42.059 -0.713 0.000 0.903 184 L HN 0.368 nan 8.230 nan 0.000 0.435 185 A N 0.106 122.272 122.820 -1.090 0.000 1.897 185 A HA -0.070 4.241 4.320 -0.014 0.000 0.215 185 A C 2.229 179.607 177.584 -0.345 0.000 1.181 185 A CA 1.017 52.629 52.037 -0.709 0.000 0.620 185 A CB -0.564 18.192 19.000 -0.406 0.000 0.821 185 A HN 0.329 nan 8.150 nan 0.000 0.443 186 L N -0.570 120.469 121.223 -0.307 0.000 2.131 186 L HA -0.171 4.161 4.340 -0.014 0.000 0.210 186 L C 2.230 178.887 176.870 -0.355 0.000 1.092 186 L CA 1.638 56.252 54.840 -0.377 0.000 0.759 186 L CB -0.494 41.385 42.059 -0.300 0.000 0.903 186 L HN 0.386 nan 8.230 nan 0.000 0.435 187 D N -0.089 120.294 120.400 -0.029 0.000 2.224 187 D HA -0.105 4.526 4.640 -0.014 0.000 0.205 187 D C 2.139 178.453 176.300 0.023 0.000 0.965 187 D CA 1.030 55.099 54.000 0.115 0.000 0.852 187 D CB 0.250 41.109 40.800 0.098 0.000 0.947 187 D HN 0.239 nan 8.370 nan 0.000 0.494 188 A N 0.596 123.383 122.820 -0.055 0.000 1.877 188 A HA -0.124 4.187 4.320 -0.014 0.000 0.216 188 A C 2.171 179.782 177.584 0.046 0.000 1.186 188 A CA 1.022 53.083 52.037 0.040 0.000 0.620 188 A CB -0.601 18.465 19.000 0.111 0.000 0.822 188 A HN 0.267 nan 8.150 nan 0.000 0.443 189 I N -0.061 120.480 120.570 -0.048 0.000 2.127 189 I HA -0.265 3.897 4.170 -0.014 0.000 0.241 189 I C 2.257 178.410 176.117 0.059 0.000 1.075 189 I CA 2.019 63.312 61.300 -0.011 0.000 1.334 189 I CB -1.978 35.912 38.000 -0.184 0.000 1.040 189 I HN 0.507 nan 8.210 nan 0.000 0.405 190 H N 0.114 119.240 119.070 0.093 0.000 2.456 190 H HA -0.064 4.483 4.556 -0.015 0.000 0.296 190 H C 2.445 177.816 175.328 0.070 0.000 1.079 190 H CA 1.169 57.265 56.048 0.080 0.000 1.322 190 H CB 0.031 29.839 29.762 0.076 0.000 1.388 190 H HN 0.233 nan 8.280 nan 0.000 0.538 191 S N 0.398 116.199 115.700 0.169 0.000 2.402 191 S HA -0.100 4.361 4.470 -0.014 0.000 0.229 191 S C 1.795 176.446 174.600 0.085 0.000 1.021 191 S CA 0.868 59.136 58.200 0.112 0.000 0.974 191 S CB -0.035 63.224 63.200 0.098 0.000 0.800 191 S HN 0.392 nan 8.310 nan 0.000 0.484 192 M N 0.749 120.415 119.600 0.109 0.000 2.659 192 M HA 0.089 4.560 4.480 -0.014 0.000 0.243 192 M C 1.230 177.506 176.300 -0.040 0.000 1.111 192 M CA 0.332 55.688 55.300 0.094 0.000 1.070 192 M CB -0.409 32.324 32.600 0.223 0.000 1.525 192 M HN 0.458 nan 8.290 nan 0.000 0.517 193 G N 1.453 110.239 108.800 -0.023 0.000 2.246 193 G HA2 -0.271 3.681 3.960 -0.014 0.000 0.273 193 G HA3 -0.271 3.681 3.960 -0.014 0.000 0.273 193 G C -0.365 174.358 174.900 -0.294 0.000 1.055 193 G CA -0.071 44.945 45.100 -0.140 0.000 0.851 193 G HN 0.461 nan 8.290 nan 0.000 0.500 194 F N -1.377 118.649 119.950 0.127 0.000 2.593 194 F HA 0.767 5.287 4.527 -0.012 0.000 0.320 194 F C 0.572 176.495 175.800 0.205 0.000 1.060 194 F CA -1.327 56.753 58.000 0.132 0.000 0.940 194 F CB 1.798 40.875 39.000 0.130 0.000 1.268 194 F HN -0.021 nan 8.300 nan 0.000 0.475 195 I N 1.370 122.183 120.570 0.405 0.000 2.474 195 I HA 0.203 4.364 4.170 -0.014 0.000 0.294 195 I C 0.735 176.971 176.117 0.199 0.000 1.005 195 I CA -0.474 61.001 61.300 0.291 0.000 1.113 195 I CB 1.974 40.047 38.000 0.122 0.000 1.289 195 I HN 0.755 nan 8.210 nan 0.000 0.436 196 H N 5.466 124.542 119.070 0.010 0.000 2.372 196 H HA -0.052 4.495 4.556 -0.015 0.000 0.301 196 H C 1.753 177.018 175.328 -0.105 0.000 1.065 196 H CA 1.804 57.788 56.048 -0.107 0.000 1.364 196 H CB 0.496 30.118 29.762 -0.234 0.000 1.406 196 H HN 0.783 nan 8.280 nan 0.000 0.521 197 R N 0.325 120.743 120.500 -0.136 0.000 3.870 197 R HA -0.213 4.119 4.340 -0.014 0.000 0.463 197 R C 0.370 176.532 176.300 -0.230 0.000 0.790 197 R CA 1.922 57.917 56.100 -0.174 0.000 1.576 197 R CB -2.811 27.394 30.300 -0.159 0.000 2.233 197 R HN 0.543 nan 8.270 nan 0.000 0.463 198 D N -0.127 120.028 120.400 -0.408 0.000 2.443 198 D HA 0.482 5.114 4.640 -0.014 0.000 0.281 198 D C -0.835 175.397 176.300 -0.114 0.000 1.210 198 D CA 0.066 53.885 54.000 -0.301 0.000 0.875 198 D CB 1.150 41.729 40.800 -0.369 0.000 1.125 198 D HN 0.452 nan 8.370 nan 0.000 0.503 199 V N 3.981 123.859 119.914 -0.060 0.000 2.406 199 V HA 0.534 4.646 4.120 -0.014 0.000 0.272 199 V C 0.148 176.031 176.094 -0.352 0.000 1.043 199 V CA -0.177 62.050 62.300 -0.122 0.000 0.915 199 V CB 0.760 32.521 31.823 -0.104 0.000 0.988 199 V HN 0.541 nan 8.190 nan 0.000 0.466 200 K N 3.683 123.811 120.400 -0.455 0.000 2.653 200 K HA 0.392 4.703 4.320 -0.014 0.000 0.274 200 K C -3.024 173.287 176.600 -0.483 0.000 0.974 200 K CA -1.391 54.488 56.287 -0.680 0.000 0.868 200 K CB 1.396 33.421 32.500 -0.791 0.000 1.408 200 K HN 0.115 nan 8.250 nan 0.000 0.397 201 P HA -0.205 nan 4.420 nan 0.000 0.217 201 P C -0.069 177.132 177.300 -0.164 0.000 1.148 201 P CA 1.650 64.603 63.100 -0.244 0.000 0.834 201 P CB -0.003 31.737 31.700 0.066 0.000 0.783 202 D N -1.644 118.676 120.400 -0.133 0.000 2.263 202 D HA -0.119 4.512 4.640 -0.014 0.000 0.208 202 D C 1.499 177.745 176.300 -0.090 0.000 0.971 202 D CA 0.824 54.776 54.000 -0.081 0.000 0.867 202 D CB -0.465 40.301 40.800 -0.056 0.000 0.929 202 D HN 0.190 nan 8.370 nan 0.000 0.492 203 N N -0.362 118.248 118.700 -0.150 0.000 2.325 203 N HA 0.097 4.829 4.740 -0.014 0.000 0.182 203 N C -0.090 175.323 175.510 -0.163 0.000 1.088 203 N CA 0.195 53.159 53.050 -0.144 0.000 0.879 203 N CB 0.347 38.731 38.487 -0.172 0.000 0.983 203 N HN 0.256 nan 8.380 nan 0.000 0.471 204 M N 1.729 121.211 119.600 -0.195 0.000 2.084 204 M HA 0.309 4.781 4.480 -0.014 0.000 0.351 204 M C -0.256 175.971 176.300 -0.121 0.000 1.240 204 M CA 0.112 55.301 55.300 -0.185 0.000 1.083 204 M CB 1.360 33.791 32.600 -0.282 0.000 1.593 204 M HN -0.213 nan 8.290 nan 0.000 0.463 205 L N 3.925 125.112 121.223 -0.060 0.000 2.298 205 L HA 0.744 5.075 4.340 -0.014 0.000 0.268 205 L C -0.698 176.150 176.870 -0.036 0.000 1.010 205 L CA -1.161 53.658 54.840 -0.034 0.000 0.812 205 L CB 1.881 43.961 42.059 0.036 0.000 1.331 205 L HN 0.645 nan 8.230 nan 0.000 0.450 206 L N 0.321 121.515 121.223 -0.049 0.000 2.408 206 L HA 0.383 4.715 4.340 -0.014 0.000 0.268 206 L C -1.199 175.642 176.870 -0.048 0.000 0.986 206 L CA -0.982 53.832 54.840 -0.043 0.000 0.820 206 L CB 2.089 44.089 42.059 -0.099 0.000 1.303 206 L HN 0.549 nan 8.230 nan 0.000 0.411 207 D N 0.492 120.880 120.400 -0.020 0.000 2.348 207 D HA 0.121 4.752 4.640 -0.014 0.000 0.249 207 D C 0.834 177.102 176.300 -0.055 0.000 1.110 207 D CA -0.927 53.041 54.000 -0.054 0.000 0.967 207 D CB 0.777 41.555 40.800 -0.037 0.000 1.139 207 D HN 0.595 nan 8.370 nan 0.000 0.466 208 K N -0.582 119.773 120.400 -0.075 0.000 2.444 208 K HA -0.201 4.110 4.320 -0.014 0.000 0.200 208 K C 0.650 177.229 176.600 -0.036 0.000 1.045 208 K CA 1.580 57.833 56.287 -0.057 0.000 0.934 208 K CB -0.445 32.026 32.500 -0.049 0.000 0.756 208 K HN 0.335 nan 8.250 nan 0.000 0.477 209 S N -0.914 114.768 115.700 -0.030 0.000 2.554 209 S HA 0.310 4.772 4.470 -0.014 0.000 0.226 209 S C 1.187 175.822 174.600 0.059 0.000 0.980 209 S CA -0.246 57.943 58.200 -0.017 0.000 0.939 209 S CB 0.560 63.712 63.200 -0.080 0.000 0.832 209 S HN 0.586 nan 8.310 nan 0.000 0.486 210 G N 1.345 110.175 108.800 0.049 0.000 2.153 210 G HA2 -0.258 3.694 3.960 -0.014 0.000 0.252 210 G HA3 -0.258 3.694 3.960 -0.014 0.000 0.252 210 G C 0.014 175.038 174.900 0.207 0.000 0.994 210 G CA 0.372 45.508 45.100 0.059 0.000 0.698 210 G HN 0.681 nan 8.290 nan 0.000 0.521 211 H N -1.406 117.710 119.070 0.075 0.000 2.523 211 H HA 0.643 5.190 4.556 -0.015 0.000 0.345 211 H C 0.179 175.589 175.328 0.137 0.000 1.261 211 H CA -0.232 55.927 56.048 0.185 0.000 1.343 211 H CB 1.915 31.734 29.762 0.096 0.000 1.650 211 H HN 0.264 nan 8.280 nan 0.000 0.591 212 L N 0.925 122.331 121.223 0.306 0.000 2.334 212 L HA 0.443 4.775 4.340 -0.014 0.000 0.276 212 L C -1.141 175.895 176.870 0.277 0.000 1.014 212 L CA -0.464 54.516 54.840 0.233 0.000 0.815 212 L CB 1.189 43.384 42.059 0.227 0.000 1.268 212 L HN 0.538 nan 8.230 nan 0.000 0.428 213 K N 3.910 124.411 120.400 0.168 0.000 2.466 213 K HA 0.564 4.875 4.320 -0.014 0.000 0.260 213 K C -1.526 175.133 176.600 0.099 0.000 1.011 213 K CA -0.789 55.610 56.287 0.186 0.000 0.871 213 K CB 2.169 34.747 32.500 0.130 0.000 1.404 213 K HN 0.514 nan 8.250 nan 0.000 0.450 214 L N 1.363 122.657 121.223 0.119 0.000 2.312 214 L HA 0.365 4.696 4.340 -0.014 0.000 0.281 214 L C 0.420 177.413 176.870 0.206 0.000 1.070 214 L CA -0.045 54.784 54.840 -0.017 0.000 0.805 214 L CB 1.527 43.437 42.059 -0.248 0.000 1.174 214 L HN 0.929 nan 8.230 nan 0.000 0.434 215 A N 1.976 124.842 122.820 0.077 0.000 2.259 215 A HA 0.129 4.440 4.320 -0.014 0.000 0.213 215 A C 0.169 177.911 177.584 0.262 0.000 1.209 215 A CA 0.063 52.226 52.037 0.210 0.000 0.910 215 A CB 0.264 19.328 19.000 0.106 0.000 0.946 215 A HN 0.674 nan 8.150 nan 0.000 0.497 216 D N -1.623 118.827 120.400 0.084 0.000 2.780 216 D HA 0.560 5.191 4.640 -0.014 0.000 0.242 216 D C -1.238 175.073 176.300 0.018 0.000 1.135 216 D CA -0.342 53.758 54.000 0.166 0.000 0.859 216 D CB 1.272 42.106 40.800 0.056 0.000 1.530 216 D HN 0.099 nan 8.370 nan 0.000 0.493 217 F N 0.954 120.959 119.950 0.092 0.000 2.859 217 F HA 0.258 4.776 4.527 -0.014 0.000 0.324 217 F C 1.924 177.745 175.800 0.037 0.000 1.158 217 F CA -0.648 57.411 58.000 0.099 0.000 1.147 217 F CB 1.322 40.316 39.000 -0.010 0.000 1.137 217 F HN 0.508 nan 8.300 nan 0.000 0.516 218 G N 0.695 109.609 108.800 0.191 0.000 2.442 218 G HA2 -0.305 3.647 3.960 -0.014 0.000 0.219 218 G HA3 -0.305 3.647 3.960 -0.014 0.000 0.219 218 G C 1.805 176.721 174.900 0.027 0.000 1.141 218 G CA 1.871 47.102 45.100 0.219 0.000 0.763 218 G HN 0.383 nan 8.290 nan 0.000 0.554 219 T N -1.358 113.108 114.554 -0.147 0.000 2.915 219 T HA -0.059 4.283 4.350 -0.014 0.000 0.269 219 T C 1.449 176.054 174.700 -0.159 0.000 1.071 219 T CA 0.577 62.539 62.100 -0.231 0.000 1.132 219 T CB -0.933 67.681 68.868 -0.422 0.000 0.878 219 T HN 0.171 nan 8.240 nan 0.000 0.479 220 C N 1.659 120.895 119.300 -0.107 0.000 2.608 220 C HA 0.498 4.949 4.460 -0.014 0.000 0.407 220 C C 0.305 175.308 174.990 0.022 0.000 1.322 220 C CA -0.471 58.525 59.018 -0.037 0.000 1.778 220 C CB -1.081 26.611 27.740 -0.079 0.000 2.654 220 C HN 0.730 nan 8.230 nan 0.000 0.622 221 M N 2.229 121.930 119.600 0.168 0.000 2.322 221 M HA 0.489 4.960 4.480 -0.014 0.000 0.286 221 M C -0.274 176.311 176.300 0.475 0.000 1.111 221 M CA -0.060 55.395 55.300 0.258 0.000 0.941 221 M CB 1.219 33.894 32.600 0.126 0.000 1.671 221 M HN 0.680 nan 8.290 nan 0.000 0.470 222 K N 5.166 125.854 120.400 0.480 0.000 2.412 222 K HA 0.493 4.804 4.320 -0.014 0.000 0.284 222 K C -0.370 176.250 176.600 0.034 0.000 1.046 222 K CA -0.029 56.346 56.287 0.147 0.000 0.999 222 K CB -0.448 32.083 32.500 0.051 0.000 0.941 222 K HN 0.842 nan 8.250 nan 0.000 0.474 223 M N 1.911 121.492 119.600 -0.031 0.000 2.233 223 M HA 0.292 4.763 4.480 -0.014 0.000 0.355 223 M C 0.277 176.548 176.300 -0.047 0.000 1.191 223 M CA -0.571 54.719 55.300 -0.016 0.000 1.101 223 M CB 0.873 33.472 32.600 -0.001 0.000 1.592 223 M HN 0.787 nan 8.290 nan 0.000 0.461 224 N N 2.891 121.574 118.700 -0.028 0.000 2.328 224 N HA 0.194 4.925 4.740 -0.014 0.000 0.277 224 N C 0.197 175.690 175.510 -0.029 0.000 1.286 224 N CA -0.945 52.087 53.050 -0.030 0.000 0.949 224 N CB 0.586 39.062 38.487 -0.018 0.000 1.136 224 N HN 0.598 nan 8.380 nan 0.000 0.550 225 K N 0.326 120.712 120.400 -0.025 0.000 2.059 225 K HA -0.228 4.083 4.320 -0.014 0.000 0.212 225 K C 1.609 178.200 176.600 -0.014 0.000 1.050 225 K CA 2.089 58.364 56.287 -0.020 0.000 0.927 225 K CB -0.604 31.887 32.500 -0.016 0.000 0.714 225 K HN 0.774 nan 8.250 nan 0.000 0.447 226 E N -0.375 119.819 120.200 -0.011 0.000 2.511 226 E HA 0.051 4.392 4.350 -0.014 0.000 0.196 226 E C 0.950 177.546 176.600 -0.007 0.000 1.066 226 E CA 0.567 56.963 56.400 -0.007 0.000 0.871 226 E CB -0.088 29.609 29.700 -0.005 0.000 0.863 226 E HN 0.363 nan 8.360 nan 0.000 0.520 227 G N 0.955 109.747 108.800 -0.012 0.000 2.176 227 G HA2 -0.242 3.710 3.960 -0.014 0.000 0.253 227 G HA3 -0.242 3.710 3.960 -0.014 0.000 0.253 227 G C 0.267 175.154 174.900 -0.020 0.000 0.979 227 G CA 0.717 45.808 45.100 -0.015 0.000 0.641 227 G HN 0.165 nan 8.290 nan 0.000 0.530 228 M N -0.457 119.134 119.600 -0.015 0.000 2.821 228 M HA 0.878 5.349 4.480 -0.014 0.000 0.304 228 M C -0.124 176.169 176.300 -0.011 0.000 1.233 228 M CA -1.399 53.891 55.300 -0.016 0.000 0.851 228 M CB 1.329 33.922 32.600 -0.011 0.000 1.723 228 M HN 0.492 nan 8.290 nan 0.000 0.493 229 V N 1.439 121.346 119.914 -0.011 0.000 2.808 229 V HA 0.539 4.651 4.120 -0.014 0.000 0.308 229 V C -1.134 174.956 176.094 -0.006 0.000 1.099 229 V CA -0.800 61.497 62.300 -0.004 0.000 0.920 229 V CB 2.267 34.094 31.823 0.006 0.000 1.014 229 V HN 0.783 nan 8.190 nan 0.000 0.425 230 R N 4.465 124.964 120.500 -0.002 0.000 2.316 230 R HA 0.470 4.802 4.340 -0.014 0.000 0.314 230 R C -0.655 175.644 176.300 -0.003 0.000 1.069 230 R CA -0.092 56.006 56.100 -0.004 0.000 0.959 230 R CB 0.160 30.459 30.300 -0.002 0.000 0.987 230 R HN 0.773 nan 8.270 nan 0.000 0.446 231 C N 1.674 120.969 119.300 -0.009 0.000 2.507 231 C HA 0.486 4.938 4.460 -0.014 0.000 0.319 231 C C 0.432 175.415 174.990 -0.012 0.000 1.208 231 C CA -0.784 58.227 59.018 -0.011 0.000 1.619 231 C CB 2.056 29.783 27.740 -0.022 0.000 2.230 231 C HN 0.671 nan 8.230 nan 0.000 0.492 236 G N -0.724 108.047 108.800 -0.049 0.000 4.339 236 G HA2 0.488 4.440 3.960 -0.014 0.000 0.163 236 G HA3 0.488 4.440 3.960 -0.014 0.000 0.163 236 G C 0.028 174.908 174.900 -0.034 0.000 1.118 236 G CA 1.124 46.183 45.100 -0.067 0.000 1.022 236 G HN 1.295 nan 8.290 nan 0.000 0.337 237 T N 0.151 114.714 114.554 0.015 0.000 2.816 237 T HA 0.624 4.966 4.350 -0.014 0.000 0.299 237 T C -2.170 172.604 174.700 0.123 0.000 1.230 237 T CA -0.542 61.599 62.100 0.069 0.000 1.007 237 T CB 2.128 71.052 68.868 0.095 0.000 1.289 237 T HN 0.026 nan 8.240 nan 0.000 0.508 238 P HA 0.236 nan 4.420 nan 0.000 0.209 238 P C 0.621 178.038 177.300 0.196 0.000 1.185 238 P CA 0.526 63.720 63.100 0.157 0.000 0.902 238 P CB 0.110 31.890 31.700 0.133 0.000 0.750 239 D N -1.839 118.672 120.400 0.186 0.000 2.357 239 D HA -0.159 4.473 4.640 -0.014 0.000 0.216 239 D C 1.057 177.329 176.300 -0.048 0.000 0.973 239 D CA 1.280 55.304 54.000 0.040 0.000 0.912 239 D CB -0.389 40.330 40.800 -0.136 0.000 0.900 239 D HN 0.381 nan 8.370 nan 0.000 0.501 240 Y N -1.063 119.366 120.300 0.214 0.000 2.512 240 Y HA 0.224 4.766 4.550 -0.014 0.000 0.268 240 Y C 0.790 176.893 175.900 0.338 0.000 1.102 240 Y CA -1.001 57.269 58.100 0.283 0.000 1.261 240 Y CB 0.328 38.910 38.460 0.203 0.000 1.250 240 Y HN -0.172 nan 8.280 nan 0.000 0.506 241 I N 1.004 121.759 120.570 0.307 0.000 2.932 241 I HA -0.082 4.079 4.170 -0.014 0.000 0.295 241 I C 0.600 176.608 176.117 -0.182 0.000 1.227 241 I CA 0.195 61.555 61.300 0.100 0.000 1.429 241 I CB 0.621 38.642 38.000 0.035 0.000 1.339 241 I HN 0.023 nan 8.210 nan 0.000 0.589 242 S N 8.101 123.573 115.700 -0.381 0.000 2.457 242 S HA 0.503 4.964 4.470 -0.014 0.000 0.289 242 S C -1.446 172.761 174.600 -0.655 0.000 1.163 242 S CA -1.350 56.302 58.200 -0.914 0.000 1.078 242 S CB 0.991 63.827 63.200 -0.606 0.000 0.987 242 S HN 0.597 nan 8.310 nan 0.000 0.482 243 P HA -0.205 nan 4.420 nan 0.000 0.215 243 P C 1.081 178.182 177.300 -0.331 0.000 1.157 243 P CA 1.585 64.375 63.100 -0.517 0.000 0.868 243 P CB -0.130 31.224 31.700 -0.575 0.000 0.788 244 E N 0.137 120.138 120.200 -0.331 0.000 2.219 244 E HA -0.135 4.207 4.350 -0.014 0.000 0.198 244 E C 1.511 178.029 176.600 -0.137 0.000 0.998 244 E CA 1.406 57.695 56.400 -0.185 0.000 0.818 244 E CB -1.251 28.363 29.700 -0.144 0.000 0.741 244 E HN 0.124 nan 8.360 nan 0.000 0.477 245 V N 0.457 120.275 119.914 -0.159 0.000 3.647 245 V HA 0.056 4.167 4.120 -0.014 0.000 0.279 245 V C 1.308 177.346 176.094 -0.094 0.000 1.314 245 V CA 0.255 62.490 62.300 -0.109 0.000 1.125 245 V CB 0.222 31.981 31.823 -0.107 0.000 0.907 245 V HN 0.218 nan 8.190 nan 0.000 0.434 246 L N 0.122 121.276 121.223 -0.115 0.000 2.627 246 L HA 0.281 4.613 4.340 -0.014 0.000 0.232 246 L C 1.395 178.246 176.870 -0.032 0.000 1.150 246 L CA 1.263 56.063 54.840 -0.066 0.000 0.917 246 L CB -0.705 41.298 42.059 -0.092 0.000 1.104 246 L HN 0.188 nan 8.230 nan 0.000 0.445 247 K N -2.628 117.745 120.400 -0.046 0.000 2.529 247 K HA 0.237 4.548 4.320 -0.014 0.000 0.215 247 K C 1.676 178.262 176.600 -0.024 0.000 1.286 247 K CA 0.434 56.705 56.287 -0.027 0.000 0.997 247 K CB 0.665 33.145 32.500 -0.034 0.000 1.063 247 K HN 0.051 nan 8.250 nan 0.000 0.590 248 S N 2.281 117.963 115.700 -0.031 0.000 2.474 248 S HA -0.149 4.313 4.470 -0.014 0.000 0.235 248 S C 1.527 176.116 174.600 -0.019 0.000 0.997 248 S CA 0.965 59.150 58.200 -0.025 0.000 0.949 248 S CB -0.185 62.998 63.200 -0.029 0.000 0.766 248 S HN 0.388 nan 8.310 nan 0.000 0.517 249 Q N 0.980 120.769 119.800 -0.018 0.000 2.591 249 Q HA 0.301 4.632 4.340 -0.014 0.000 0.219 249 Q C 0.847 176.840 176.000 -0.012 0.000 0.981 249 Q CA 0.530 56.325 55.803 -0.015 0.000 0.945 249 Q CB -0.346 28.384 28.738 -0.014 0.000 0.985 249 Q HN 0.399 nan 8.270 nan 0.000 0.542 258 E N 2.417 122.594 120.200 -0.039 0.000 2.352 258 E HA -0.224 4.117 4.350 -0.014 0.000 0.203 258 E C 1.675 178.321 176.600 0.076 0.000 1.024 258 E CA 1.887 58.430 56.400 0.238 0.000 0.842 258 E CB -1.282 28.603 29.700 0.309 0.000 0.753 258 E HN 0.635 nan 8.360 nan 0.000 0.508 259 C N 0.979 120.253 119.300 -0.042 0.000 2.401 259 C HA -0.136 4.315 4.460 -0.014 0.000 0.276 259 C C 2.147 177.116 174.990 -0.036 0.000 1.233 259 C CA 0.788 59.791 59.018 -0.025 0.000 1.753 259 C CB -0.850 26.839 27.740 -0.085 0.000 2.029 259 C HN 0.234 nan 8.230 nan 0.000 0.478 260 D N 0.626 120.870 120.400 -0.259 0.000 2.104 260 D HA -0.156 4.475 4.640 -0.014 0.000 0.194 260 D C 1.936 178.070 176.300 -0.278 0.000 0.994 260 D CA 1.698 55.497 54.000 -0.336 0.000 0.830 260 D CB -0.602 39.876 40.800 -0.536 0.000 0.959 260 D HN 0.812 nan 8.370 nan 0.000 0.452 261 W N 0.950 122.240 121.300 -0.016 0.000 2.342 261 W HA -0.165 4.486 4.660 -0.015 0.000 0.297 261 W C 2.494 178.882 176.519 -0.218 0.000 1.213 261 W CA -0.134 57.066 57.345 -0.242 0.000 1.251 261 W CB -0.602 28.731 29.460 -0.210 0.000 1.136 261 W HN 0.093 nan 8.180 nan 0.000 0.526 262 W N 1.845 123.183 121.300 0.064 0.000 2.311 262 W HA -0.278 4.374 4.660 -0.015 0.000 0.326 262 W C 2.091 178.674 176.519 0.107 0.000 1.239 262 W CA 2.566 59.965 57.345 0.090 0.000 1.258 262 W CB -1.102 28.387 29.460 0.048 0.000 1.165 262 W HN -0.193 nan 8.180 nan 0.000 0.466 263 S N 1.088 117.038 115.700 0.417 0.000 2.389 263 S HA -0.266 4.196 4.470 -0.014 0.000 0.231 263 S C 1.863 176.614 174.600 0.252 0.000 1.052 263 S CA 2.215 60.625 58.200 0.350 0.000 1.053 263 S CB -1.073 62.234 63.200 0.178 0.000 0.886 263 S HN 0.203 nan 8.310 nan 0.000 0.456 264 V N 1.912 121.903 119.914 0.130 0.000 2.219 264 V HA -0.245 3.866 4.120 -0.014 0.000 0.248 264 V C 2.758 178.987 176.094 0.225 0.000 1.053 264 V CA 2.178 64.568 62.300 0.151 0.000 1.009 264 V CB -1.769 30.028 31.823 -0.043 0.000 0.636 264 V HN 0.596 nan 8.190 nan 0.000 0.445 265 G N -0.181 108.685 108.800 0.110 0.000 2.513 265 G HA2 -0.262 3.689 3.960 -0.014 0.000 0.219 265 G HA3 -0.262 3.689 3.960 -0.014 0.000 0.219 265 G C 1.639 176.608 174.900 0.115 0.000 1.160 265 G CA 1.561 46.811 45.100 0.250 0.000 0.767 265 G HN 0.387 nan 8.290 nan 0.000 0.571 266 V N 0.777 120.717 119.914 0.042 0.000 2.231 266 V HA -0.239 3.873 4.120 -0.014 0.000 0.248 266 V C 2.356 178.617 176.094 0.280 0.000 1.054 266 V CA 2.153 64.512 62.300 0.098 0.000 1.015 266 V CB -0.914 31.052 31.823 0.239 0.000 0.638 266 V HN 0.380 nan 8.190 nan 0.000 0.444 267 F N 0.408 120.560 119.950 0.336 0.000 2.087 267 F HA -0.257 4.262 4.527 -0.014 0.000 0.299 267 F C 2.207 178.150 175.800 0.237 0.000 1.100 267 F CA 1.964 60.181 58.000 0.362 0.000 1.226 267 F CB -0.603 38.554 39.000 0.261 0.000 0.983 267 F HN 0.067 nan 8.300 nan 0.000 0.479 268 L N -0.918 120.281 121.223 -0.040 0.000 1.990 268 L HA -0.290 4.041 4.340 -0.014 0.000 0.213 268 L C 2.521 179.293 176.870 -0.165 0.000 1.072 268 L CA 2.046 56.764 54.840 -0.203 0.000 0.755 268 L CB -0.881 41.170 42.059 -0.013 0.000 0.889 268 L HN 0.352 nan 8.230 nan 0.000 0.432 269 Y N 1.225 121.426 120.300 -0.164 0.000 2.014 269 Y HA -0.438 4.104 4.550 -0.014 0.000 0.272 269 Y C 2.590 178.396 175.900 -0.158 0.000 1.164 269 Y CA 2.448 60.446 58.100 -0.171 0.000 1.114 269 Y CB -0.559 37.787 38.460 -0.189 0.000 0.961 269 Y HN 0.444 nan 8.280 nan 0.000 0.489 270 E N -0.144 120.164 120.200 0.181 0.000 2.169 270 E HA -0.329 4.012 4.350 -0.014 0.000 0.202 270 E C 2.258 178.826 176.600 -0.054 0.000 1.016 270 E CA 2.349 58.806 56.400 0.095 0.000 0.817 270 E CB -0.481 29.318 29.700 0.164 0.000 0.736 270 E HN 0.647 nan 8.360 nan 0.000 0.462 271 M N -0.516 118.973 119.600 -0.185 0.000 2.123 271 M HA -0.064 4.407 4.480 -0.014 0.000 0.263 271 M C 2.155 178.377 176.300 -0.129 0.000 1.069 271 M CA 1.274 56.463 55.300 -0.185 0.000 1.133 271 M CB 0.001 32.380 32.600 -0.369 0.000 1.356 271 M HN 0.257 nan 8.290 nan 0.000 0.415 272 L N -0.922 120.183 121.223 -0.197 0.000 2.072 272 L HA -0.152 4.180 4.340 -0.014 0.000 0.205 272 L C 2.210 178.946 176.870 -0.223 0.000 1.079 272 L CA 0.600 55.324 54.840 -0.192 0.000 0.752 272 L CB -0.394 41.523 42.059 -0.237 0.000 0.906 272 L HN 0.108 nan 8.230 nan 0.000 0.436 273 V N -0.537 119.171 119.914 -0.344 0.000 2.239 273 V HA -0.027 4.084 4.120 -0.014 0.000 0.242 273 V C 1.705 177.704 176.094 -0.159 0.000 1.038 273 V CA 1.861 63.946 62.300 -0.358 0.000 1.002 273 V CB -0.576 30.845 31.823 -0.670 0.000 0.641 273 V HN 0.671 nan 8.190 nan 0.000 0.449 274 G N -0.887 107.856 108.800 -0.095 0.000 2.205 274 G HA2 -0.105 3.847 3.960 -0.014 0.000 0.180 274 G HA3 -0.105 3.847 3.960 -0.014 0.000 0.180 274 G C -0.266 174.648 174.900 0.023 0.000 1.004 274 G CA 0.076 45.165 45.100 -0.018 0.000 0.670 274 G HN 0.474 nan 8.290 nan 0.000 0.496 275 D N -0.500 119.930 120.400 0.050 0.000 2.683 275 D HA 0.358 4.989 4.640 -0.014 0.000 0.246 275 D C -0.027 176.382 176.300 0.182 0.000 1.238 275 D CA 0.031 54.089 54.000 0.096 0.000 0.759 275 D CB 0.797 41.693 40.800 0.160 0.000 1.349 275 D HN 0.036 nan 8.370 nan 0.000 0.426 276 T N 2.394 116.979 114.554 0.052 0.000 2.891 276 T HA 0.056 4.397 4.350 -0.014 0.000 0.296 276 T C -1.379 173.223 174.700 -0.164 0.000 1.025 276 T CA -0.566 61.502 62.100 -0.054 0.000 1.149 276 T CB 0.452 69.277 68.868 -0.071 0.000 1.007 276 T HN 0.218 nan 8.240 nan 0.000 0.528 277 P HA -0.043 nan 4.420 nan 0.000 0.226 277 P C 0.118 176.532 177.300 -1.476 0.000 1.146 277 P CA 1.119 63.154 63.100 -1.775 0.000 0.773 277 P CB -0.018 30.455 31.700 -2.044 0.000 0.772 278 F N -3.111 116.743 119.950 -0.161 0.000 2.608 278 F HA 0.213 4.731 4.527 -0.014 0.000 0.383 278 F C 0.439 176.288 175.800 0.082 0.000 1.371 278 F CA -1.277 56.706 58.000 -0.028 0.000 1.123 278 F CB -0.610 38.392 39.000 0.003 0.000 1.207 278 F HN -0.243 nan 8.300 nan 0.000 0.512 279 Y N 3.036 123.358 120.300 0.037 0.000 2.578 279 Y HA 0.510 5.052 4.550 -0.014 0.000 0.339 279 Y C -0.165 175.774 175.900 0.064 0.000 1.231 279 Y CA -0.906 57.223 58.100 0.048 0.000 1.461 279 Y CB 0.577 39.051 38.460 0.025 0.000 1.323 279 Y HN 0.288 nan 8.280 nan 0.000 0.590 280 A N 5.040 127.914 122.820 0.089 0.000 2.513 280 A HA 0.353 4.665 4.320 -0.014 0.000 0.296 280 A C 0.312 177.819 177.584 -0.128 0.000 1.052 280 A CA -0.388 51.555 52.037 -0.157 0.000 0.714 280 A CB 0.743 19.757 19.000 0.023 0.000 1.279 280 A HN 0.726 nan 8.150 nan 0.000 0.397 281 D N 0.813 121.070 120.400 -0.238 0.000 2.133 281 D HA -0.097 4.535 4.640 -0.014 0.000 0.192 281 D C 1.187 177.510 176.300 0.038 0.000 1.001 281 D CA 2.417 56.373 54.000 -0.074 0.000 0.844 281 D CB 0.185 40.938 40.800 -0.079 0.000 0.944 281 D HN 0.474 nan 8.370 nan 0.000 0.447 282 S N -0.748 114.965 115.700 0.022 0.000 2.565 282 S HA 0.195 4.656 4.470 -0.014 0.000 0.274 282 S C 1.170 175.818 174.600 0.079 0.000 1.309 282 S CA -0.719 57.508 58.200 0.045 0.000 1.043 282 S CB 0.590 63.807 63.200 0.028 0.000 0.939 282 S HN 0.116 nan 8.310 nan 0.000 0.504 283 L N 4.855 126.128 121.223 0.083 0.000 2.044 283 L HA -0.049 4.283 4.340 -0.014 0.000 0.205 283 L C 2.636 179.571 176.870 0.110 0.000 1.075 283 L CA 1.343 56.247 54.840 0.106 0.000 0.747 283 L CB -0.996 41.113 42.059 0.083 0.000 0.903 283 L HN 0.808 nan 8.230 nan 0.000 0.435 284 V N -1.543 118.411 119.914 0.066 0.000 2.370 284 V HA -0.239 3.872 4.120 -0.014 0.000 0.252 284 V C 2.305 178.493 176.094 0.157 0.000 1.068 284 V CA 2.089 64.431 62.300 0.070 0.000 1.061 284 V CB -1.942 29.885 31.823 0.007 0.000 0.656 284 V HN 0.439 nan 8.190 nan 0.000 0.455 285 G N 1.115 109.982 108.800 0.112 0.000 2.480 285 G HA2 -0.309 3.642 3.960 -0.014 0.000 0.216 285 G HA3 -0.309 3.642 3.960 -0.014 0.000 0.216 285 G C 1.785 176.764 174.900 0.132 0.000 1.200 285 G CA 2.456 47.618 45.100 0.104 0.000 0.782 285 G HN 0.753 nan 8.290 nan 0.000 0.554 286 T N -1.205 113.442 114.554 0.155 0.000 2.721 286 T HA -0.332 4.009 4.350 -0.014 0.000 0.268 286 T C 2.065 176.849 174.700 0.140 0.000 1.038 286 T CA 1.698 63.908 62.100 0.183 0.000 1.145 286 T CB -0.602 68.396 68.868 0.217 0.000 0.858 286 T HN 0.400 nan 8.240 nan 0.000 0.459 287 Y N 3.370 123.688 120.300 0.029 0.000 2.036 287 Y HA -0.217 4.325 4.550 -0.015 0.000 0.273 287 Y C 2.873 178.748 175.900 -0.041 0.000 1.135 287 Y CA 2.457 60.548 58.100 -0.015 0.000 1.106 287 Y CB -0.815 37.637 38.460 -0.013 0.000 0.976 287 Y HN 0.371 nan 8.280 nan 0.000 0.483 288 S N -0.206 115.497 115.700 0.005 0.000 2.400 288 S HA -0.243 4.218 4.470 -0.014 0.000 0.232 288 S C 2.007 176.526 174.600 -0.134 0.000 1.025 288 S CA 1.517 59.646 58.200 -0.120 0.000 0.993 288 S CB -0.601 62.651 63.200 0.088 0.000 0.808 288 S HN 0.547 nan 8.310 nan 0.000 0.478 289 K N 0.728 121.099 120.400 -0.048 0.000 2.097 289 K HA 0.116 4.428 4.320 -0.014 0.000 0.206 289 K C 1.977 178.488 176.600 -0.148 0.000 1.049 289 K CA 1.476 57.768 56.287 0.008 0.000 0.933 289 K CB -0.285 32.300 32.500 0.142 0.000 0.717 289 K HN 0.461 nan 8.250 nan 0.000 0.442 290 I N 0.355 120.698 120.570 -0.378 0.000 2.439 290 I HA -0.229 3.932 4.170 -0.014 0.000 0.251 290 I C 2.147 178.066 176.117 -0.330 0.000 1.139 290 I CA 0.581 61.467 61.300 -0.689 0.000 1.438 290 I CB -0.096 37.540 38.000 -0.607 0.000 1.085 290 I HN 0.240 nan 8.210 nan 0.000 0.427 291 M N 0.112 119.512 119.600 -0.334 0.000 2.279 291 M HA -0.143 4.329 4.480 -0.014 0.000 0.264 291 M C 1.231 177.462 176.300 -0.114 0.000 1.062 291 M CA 1.516 56.685 55.300 -0.217 0.000 1.099 291 M CB -1.041 31.364 32.600 -0.325 0.000 1.394 291 M HN 0.231 nan 8.290 nan 0.000 0.426 292 N N 0.067 118.689 118.700 -0.130 0.000 2.376 292 N HA 0.000 4.731 4.740 -0.014 0.000 0.249 292 N C 1.050 176.492 175.510 -0.114 0.000 1.140 292 N CA -0.094 52.864 53.050 -0.154 0.000 0.870 292 N CB 0.110 38.553 38.487 -0.073 0.000 1.124 292 N HN 0.495 nan 8.380 nan 0.000 0.505 293 H N 0.727 119.807 119.070 0.017 0.000 2.297 293 H HA -0.205 4.342 4.556 -0.014 0.000 0.289 293 H C 1.324 176.770 175.328 0.197 0.000 1.105 293 H CA 1.343 57.507 56.048 0.194 0.000 1.219 293 H CB -0.381 29.575 29.762 0.324 0.000 1.351 293 H HN 0.047 nan 8.280 nan 0.000 0.481 294 K N 1.092 121.353 120.400 -0.232 0.000 2.189 294 K HA -0.201 4.111 4.320 -0.014 0.000 0.207 294 K C 1.385 177.991 176.600 0.009 0.000 1.046 294 K CA 2.179 58.428 56.287 -0.063 0.000 0.928 294 K CB -0.112 32.291 32.500 -0.162 0.000 0.720 294 K HN 0.792 nan 8.250 nan 0.000 0.458 295 N N -2.301 116.399 118.700 0.001 0.000 2.194 295 N HA 0.102 4.834 4.740 -0.014 0.000 0.231 295 N C -0.587 174.959 175.510 0.059 0.000 1.247 295 N CA -0.418 52.646 53.050 0.024 0.000 0.884 295 N CB 1.104 39.588 38.487 -0.004 0.000 1.146 295 N HN -0.182 nan 8.380 nan 0.000 0.516 305 I N 0.985 121.515 120.570 -0.066 0.000 2.707 305 I HA 0.441 4.602 4.170 -0.014 0.000 0.309 305 I C 0.499 176.589 176.117 -0.045 0.000 1.001 305 I CA -0.682 60.574 61.300 -0.073 0.000 1.129 305 I CB 1.898 39.836 38.000 -0.105 0.000 1.308 305 I HN -0.161 nan 8.210 nan 0.000 0.466 306 S N 1.996 117.677 115.700 -0.031 0.000 2.646 306 S HA 0.329 4.791 4.470 -0.014 0.000 0.276 306 S C 1.128 175.723 174.600 -0.008 0.000 1.222 306 S CA -0.475 57.728 58.200 0.006 0.000 1.014 306 S CB 0.820 64.069 63.200 0.081 0.000 0.991 306 S HN 0.595 nan 8.310 nan 0.000 0.533 307 K N 1.234 121.638 120.400 0.007 0.000 2.044 307 K HA -0.128 4.183 4.320 -0.014 0.000 0.210 307 K C 1.706 178.315 176.600 0.014 0.000 1.049 307 K CA 1.566 57.854 56.287 0.003 0.000 0.927 307 K CB -0.120 32.384 32.500 0.006 0.000 0.713 307 K HN 0.527 nan 8.250 nan 0.000 0.443 308 E N 0.574 120.814 120.200 0.067 0.000 2.015 308 E HA -0.137 4.205 4.350 -0.014 0.000 0.191 308 E C 2.070 178.653 176.600 -0.029 0.000 0.991 308 E CA 1.188 57.670 56.400 0.136 0.000 0.802 308 E CB -0.670 29.215 29.700 0.309 0.000 0.759 308 E HN 0.274 nan 8.360 nan 0.000 0.447 309 A N 2.257 124.962 122.820 -0.191 0.000 1.873 309 A HA -0.370 3.942 4.320 -0.014 0.000 0.219 309 A C 2.099 179.492 177.584 -0.318 0.000 1.269 309 A CA 2.835 54.556 52.037 -0.526 0.000 0.671 309 A CB -0.854 17.919 19.000 -0.378 0.000 0.842 309 A HN 0.249 nan 8.150 nan 0.000 0.460 310 K N -0.871 119.422 120.400 -0.179 0.000 2.032 310 K HA -0.270 4.041 4.320 -0.014 0.000 0.218 310 K C 2.208 178.742 176.600 -0.111 0.000 1.054 310 K CA 1.698 57.914 56.287 -0.118 0.000 0.941 310 K CB -0.482 31.976 32.500 -0.069 0.000 0.720 310 K HN 0.655 nan 8.250 nan 0.000 0.449 311 N N 1.518 120.174 118.700 -0.073 0.000 2.002 311 N HA -0.234 4.497 4.740 -0.014 0.000 0.199 311 N C 1.840 177.265 175.510 -0.142 0.000 1.060 311 N CA 1.627 54.656 53.050 -0.036 0.000 0.867 311 N CB -0.411 38.120 38.487 0.073 0.000 1.069 311 N HN 0.153 nan 8.380 nan 0.000 0.430 312 L N 1.224 122.280 121.223 -0.278 0.000 2.026 312 L HA -0.286 4.045 4.340 -0.014 0.000 0.231 312 L C 2.554 179.084 176.870 -0.567 0.000 1.095 312 L CA 1.883 56.293 54.840 -0.717 0.000 0.810 312 L CB -0.758 40.792 42.059 -0.847 0.000 0.909 312 L HN 0.353 nan 8.230 nan 0.000 0.444 313 I N -0.550 119.816 120.570 -0.339 0.000 2.087 313 I HA -0.442 3.720 4.170 -0.014 0.000 0.240 313 I C 2.609 178.649 176.117 -0.129 0.000 1.054 313 I CA 2.056 63.258 61.300 -0.162 0.000 1.311 313 I CB -0.532 37.414 38.000 -0.090 0.000 1.024 313 I HN 0.494 nan 8.210 nan 0.000 0.402 314 C N 0.711 119.944 119.300 -0.113 0.000 2.449 314 C HA 0.000 4.452 4.460 -0.014 0.000 0.283 314 C C 2.952 177.917 174.990 -0.042 0.000 1.453 314 C CA 0.620 59.607 59.018 -0.052 0.000 1.779 314 C CB -1.466 26.262 27.740 -0.020 0.000 1.779 314 C HN 0.590 nan 8.230 nan 0.000 0.546 315 A N -0.523 122.217 122.820 -0.134 0.000 1.975 315 A HA 0.097 4.408 4.320 -0.014 0.000 0.215 315 A C 1.842 179.419 177.584 -0.012 0.000 1.170 315 A CA 0.886 52.853 52.037 -0.118 0.000 0.656 315 A CB -0.560 18.290 19.000 -0.249 0.000 0.821 315 A HN 0.553 nan 8.150 nan 0.000 0.449 316 F N -0.499 119.434 119.950 -0.028 0.000 2.149 316 F HA 0.004 4.523 4.527 -0.014 0.000 0.294 316 F C 0.606 176.363 175.800 -0.071 0.000 1.095 316 F CA 0.026 58.028 58.000 0.002 0.000 1.276 316 F CB 0.001 38.991 39.000 -0.017 0.000 1.023 316 F HN 0.021 nan 8.300 nan 0.000 0.480 317 L N 2.006 123.190 121.223 -0.064 0.000 2.650 317 L HA 0.090 4.421 4.340 -0.014 0.000 0.239 317 L C 0.252 177.157 176.870 0.057 0.000 1.412 317 L CA 0.408 54.991 54.840 -0.427 0.000 1.219 317 L CB -1.881 39.935 42.059 -0.404 0.000 1.534 317 L HN 0.045 nan 8.230 nan 0.000 0.430 318 T N -4.811 109.906 114.554 0.273 0.000 2.887 318 T HA 0.534 4.876 4.350 -0.014 0.000 0.292 318 T C -0.313 174.566 174.700 0.299 0.000 1.087 318 T CA -1.138 61.149 62.100 0.312 0.000 1.009 318 T CB 1.292 70.288 68.868 0.215 0.000 1.203 318 T HN 0.018 nan 8.240 nan 0.000 0.518 319 D N 0.691 121.221 120.400 0.217 0.000 2.423 319 D HA 0.161 4.792 4.640 -0.014 0.000 0.238 319 D C 1.590 177.958 176.300 0.113 0.000 1.142 319 D CA -0.330 53.738 54.000 0.113 0.000 0.884 319 D CB 0.719 41.619 40.800 0.166 0.000 1.199 319 D HN 0.638 nan 8.370 nan 0.000 0.438 320 R N 1.811 122.345 120.500 0.056 0.000 2.191 320 R HA -0.303 4.028 4.340 -0.014 0.000 0.248 320 R C 0.914 177.272 176.300 0.097 0.000 1.127 320 R CA 1.706 57.850 56.100 0.073 0.000 0.943 320 R CB -0.130 30.183 30.300 0.022 0.000 0.891 320 R HN 0.516 nan 8.270 nan 0.000 0.439 321 E N 0.026 120.271 120.200 0.076 0.000 2.427 321 E HA -0.060 4.281 4.350 -0.014 0.000 0.196 321 E C 1.617 178.264 176.600 0.079 0.000 1.028 321 E CA 1.178 57.620 56.400 0.070 0.000 0.864 321 E CB 0.491 30.221 29.700 0.051 0.000 0.813 321 E HN 0.556 nan 8.360 nan 0.000 0.514 322 V N -1.985 117.988 119.914 0.098 0.000 3.346 322 V HA 0.308 4.420 4.120 -0.014 0.000 0.309 322 V C 0.861 177.028 176.094 0.122 0.000 1.457 322 V CA -0.560 61.799 62.300 0.098 0.000 1.069 322 V CB -0.107 31.772 31.823 0.093 0.000 0.944 322 V HN -0.100 nan 8.190 nan 0.000 0.449 323 R N 1.044 121.637 120.500 0.156 0.000 2.641 323 R HA 0.334 4.666 4.340 -0.014 0.000 0.269 323 R C -0.171 176.249 176.300 0.200 0.000 1.074 323 R CA -0.669 55.558 56.100 0.212 0.000 1.133 323 R CB 0.802 31.271 30.300 0.283 0.000 1.029 323 R HN 0.383 nan 8.270 nan 0.000 0.488 324 L N 4.198 125.561 121.223 0.233 0.000 2.477 324 L HA 0.199 4.531 4.340 -0.014 0.000 0.272 324 L C 0.895 177.910 176.870 0.242 0.000 1.157 324 L CA 1.843 56.796 54.840 0.188 0.000 0.889 324 L CB 0.515 42.575 42.059 0.002 0.000 1.158 324 L HN 0.952 nan 8.230 nan 0.000 0.473 325 G N 4.231 113.071 108.800 0.066 0.000 2.184 325 G HA2 -0.263 3.688 3.960 -0.014 0.000 0.206 325 G HA3 -0.263 3.688 3.960 -0.014 0.000 0.206 325 G C 1.157 176.056 174.900 -0.001 0.000 0.995 325 G CA 0.412 45.441 45.100 -0.119 0.000 0.651 325 G HN 0.837 nan 8.290 nan 0.000 0.511 326 R N 0.667 121.216 120.500 0.082 0.000 2.105 326 R HA -0.048 4.284 4.340 -0.014 0.000 0.239 326 R C 1.746 178.081 176.300 0.059 0.000 1.135 326 R CA 1.841 57.999 56.100 0.097 0.000 0.967 326 R CB -0.617 29.738 30.300 0.093 0.000 0.861 326 R HN 0.524 nan 8.270 nan 0.000 0.442 327 N N 0.091 118.809 118.700 0.029 0.000 2.236 327 N HA 0.105 4.837 4.740 -0.014 0.000 0.195 327 N C 0.534 176.043 175.510 -0.002 0.000 1.048 327 N CA 0.903 53.962 53.050 0.014 0.000 0.927 327 N CB -0.099 38.393 38.487 0.008 0.000 1.112 327 N HN 0.298 nan 8.380 nan 0.000 0.482 328 G N -0.797 107.984 108.800 -0.032 0.000 2.533 328 G HA2 0.423 4.375 3.960 -0.014 0.000 0.304 328 G HA3 0.423 4.375 3.960 -0.014 0.000 0.304 328 G C 0.677 175.502 174.900 -0.125 0.000 1.263 328 G CA -0.652 44.415 45.100 -0.054 0.000 0.964 328 G HN 0.084 nan 8.290 nan 0.000 0.479 329 V N 0.570 120.398 119.914 -0.144 0.000 2.343 329 V HA -0.155 3.956 4.120 -0.014 0.000 0.247 329 V C 2.646 178.572 176.094 -0.280 0.000 1.051 329 V CA 2.338 64.479 62.300 -0.266 0.000 1.036 329 V CB -0.625 31.087 31.823 -0.185 0.000 0.654 329 V HN 0.772 nan 8.190 nan 0.000 0.451 330 E N 0.900 120.969 120.200 -0.218 0.000 2.114 330 E HA -0.312 4.030 4.350 -0.014 0.000 0.199 330 E C 2.208 178.706 176.600 -0.170 0.000 1.008 330 E CA 2.048 58.313 56.400 -0.225 0.000 0.810 330 E CB -0.411 29.204 29.700 -0.142 0.000 0.739 330 E HN 0.788 nan 8.360 nan 0.000 0.456 331 E N -0.033 120.099 120.200 -0.114 0.000 2.130 331 E HA -0.235 4.106 4.350 -0.014 0.000 0.196 331 E C 2.037 178.630 176.600 -0.012 0.000 0.998 331 E CA 1.744 58.114 56.400 -0.051 0.000 0.806 331 E CB -0.286 29.391 29.700 -0.038 0.000 0.738 331 E HN 0.462 nan 8.360 nan 0.000 0.459 332 I N 0.626 121.151 120.570 -0.075 0.000 2.233 332 I HA -0.209 3.953 4.170 -0.014 0.000 0.243 332 I C 2.556 178.721 176.117 0.081 0.000 1.093 332 I CA 1.036 62.352 61.300 0.027 0.000 1.380 332 I CB -0.353 37.589 38.000 -0.097 0.000 1.067 332 I HN 0.051 nan 8.210 nan 0.000 0.413 333 K N 0.992 121.235 120.400 -0.261 0.000 2.089 333 K HA -0.191 4.121 4.320 -0.014 0.000 0.210 333 K C 2.130 178.828 176.600 0.163 0.000 1.048 333 K CA 1.528 57.524 56.287 -0.486 0.000 0.926 333 K CB -0.240 31.598 32.500 -1.103 0.000 0.714 333 K HN 0.327 nan 8.250 nan 0.000 0.448 334 R N 0.279 120.844 120.500 0.108 0.000 2.280 334 R HA -0.022 4.309 4.340 -0.014 0.000 0.207 334 R C 0.994 177.445 176.300 0.253 0.000 1.043 334 R CA 0.075 56.278 56.100 0.171 0.000 1.006 334 R CB -0.353 29.984 30.300 0.062 0.000 0.885 334 R HN 0.354 nan 8.270 nan 0.000 0.467 335 H N 1.659 120.900 119.070 0.285 0.000 3.016 335 H HA -0.084 4.464 4.556 -0.014 0.000 0.345 335 H C 1.325 176.787 175.328 0.223 0.000 1.066 335 H CA 0.134 56.326 56.048 0.240 0.000 1.390 335 H CB 1.016 30.933 29.762 0.259 0.000 1.344 335 H HN -0.120 nan 8.280 nan 0.000 0.605 336 L N 5.318 126.292 121.223 -0.415 0.000 2.013 336 L HA -0.247 4.085 4.340 -0.014 0.000 0.212 336 L C 2.556 179.447 176.870 0.035 0.000 1.073 336 L CA 1.414 56.144 54.840 -0.183 0.000 0.753 336 L CB -1.964 39.924 42.059 -0.285 0.000 0.890 336 L HN 0.614 nan 8.230 nan 0.000 0.432 337 F N 0.002 120.012 119.950 0.099 0.000 2.373 337 F HA -0.145 4.373 4.527 -0.015 0.000 0.300 337 F C 1.406 177.119 175.800 -0.144 0.000 1.080 337 F CA 0.612 58.589 58.000 -0.037 0.000 1.417 337 F CB -0.235 38.682 39.000 -0.139 0.000 1.070 337 F HN -0.097 nan 8.300 nan 0.000 0.546 338 F N 1.444 121.516 119.950 0.203 0.000 2.871 338 F HA 0.209 4.728 4.527 -0.013 0.000 0.317 338 F C 0.062 175.773 175.800 -0.149 0.000 1.193 338 F CA -0.598 57.438 58.000 0.060 0.000 1.311 338 F CB -0.151 39.101 39.000 0.419 0.000 1.380 338 F HN -0.241 nan 8.300 nan 0.000 0.557 339 K N 2.578 122.888 120.400 -0.150 0.000 2.471 339 K HA 0.456 4.768 4.320 -0.014 0.000 0.252 339 K C -1.109 175.308 176.600 -0.304 0.000 0.938 339 K CA -0.483 55.679 56.287 -0.208 0.000 0.796 339 K CB 1.058 33.482 32.500 -0.126 0.000 1.161 339 K HN 0.259 nan 8.250 nan 0.000 0.425 340 N N 1.313 119.799 118.700 -0.357 0.000 3.116 340 N HA 0.273 5.005 4.740 -0.014 0.000 0.244 340 N C -1.305 174.044 175.510 -0.269 0.000 1.485 340 N CA -0.649 52.208 53.050 -0.323 0.000 0.884 340 N CB 0.909 39.150 38.487 -0.410 0.000 1.415 340 N HN 0.434 nan 8.380 nan 0.000 0.524 341 D N -0.456 119.838 120.400 -0.177 0.000 2.593 341 D HA 0.122 4.753 4.640 -0.014 0.000 0.241 341 D C 0.281 176.541 176.300 -0.067 0.000 1.257 341 D CA 0.150 54.083 54.000 -0.113 0.000 0.828 341 D CB 0.555 41.312 40.800 -0.071 0.000 1.049 341 D HN 0.582 nan 8.370 nan 0.000 0.490 342 Q N -0.301 119.451 119.800 -0.081 0.000 2.288 342 Q HA 0.110 4.442 4.340 -0.014 0.000 0.256 342 Q C 0.583 176.688 176.000 0.175 0.000 0.835 342 Q CA 0.020 55.854 55.803 0.051 0.000 0.958 342 Q CB 1.405 30.207 28.738 0.108 0.000 1.125 342 Q HN 0.418 nan 8.270 nan 0.000 0.513 343 W N -0.057 121.222 121.300 -0.035 0.000 3.363 343 W HA 0.801 5.452 4.660 -0.015 0.000 0.306 343 W C -1.874 174.573 176.519 -0.120 0.000 1.253 343 W CA -1.245 56.066 57.345 -0.056 0.000 1.195 343 W CB 0.841 30.264 29.460 -0.061 0.000 1.366 343 W HN -0.067 nan 8.180 nan 0.000 0.551 344 A N 1.547 124.552 122.820 0.307 0.000 2.299 344 A HA 0.642 4.954 4.320 -0.014 0.000 0.332 344 A C 0.018 177.960 177.584 0.596 0.000 1.131 344 A CA -0.697 51.475 52.037 0.224 0.000 0.844 344 A CB 0.895 20.000 19.000 0.174 0.000 1.251 344 A HN 0.806 nan 8.150 nan 0.000 0.486 345 W N -0.129 121.485 121.300 0.522 0.000 2.352 345 W HA -0.069 4.583 4.660 -0.013 0.000 0.322 345 W C 1.338 178.002 176.519 0.241 0.000 1.208 345 W CA 1.772 59.397 57.345 0.466 0.000 1.286 345 W CB -0.206 29.423 29.460 0.282 0.000 1.167 345 W HN 0.731 nan 8.180 nan 0.000 0.469 346 E N -0.368 120.089 120.200 0.429 0.000 2.405 346 E HA -0.035 4.306 4.350 -0.014 0.000 0.194 346 E C 1.299 178.029 176.600 0.216 0.000 1.149 346 E CA 1.219 57.788 56.400 0.282 0.000 0.933 346 E CB -0.711 29.116 29.700 0.211 0.000 1.028 346 E HN 0.307 nan 8.360 nan 0.000 0.487 347 T N -3.854 110.838 114.554 0.229 0.000 3.041 347 T HA 0.160 4.501 4.350 -0.014 0.000 0.276 347 T C 1.432 176.224 174.700 0.153 0.000 0.948 347 T CA -0.408 61.796 62.100 0.174 0.000 0.885 347 T CB -0.221 68.754 68.868 0.178 0.000 1.175 347 T HN 0.213 nan 8.240 nan 0.000 0.529 348 L N 1.126 122.416 121.223 0.111 0.000 2.012 348 L HA -0.037 4.294 4.340 -0.014 0.000 0.210 348 L C 2.846 179.773 176.870 0.096 0.000 1.073 348 L CA 1.853 56.636 54.840 -0.095 0.000 0.748 348 L CB -0.311 41.445 42.059 -0.505 0.000 0.891 348 L HN 0.245 nan 8.230 nan 0.000 0.431 349 R N 0.337 120.922 120.500 0.141 0.000 2.185 349 R HA -0.208 4.123 4.340 -0.014 0.000 0.247 349 R C 1.394 177.728 176.300 0.058 0.000 1.159 349 R CA 1.959 58.143 56.100 0.140 0.000 0.988 349 R CB -0.369 29.862 30.300 -0.116 0.000 0.871 349 R HN 0.474 nan 8.270 nan 0.000 0.458 350 D N -1.121 119.324 120.400 0.075 0.000 2.379 350 D HA 0.013 4.645 4.640 -0.014 0.000 0.208 350 D C 0.495 176.834 176.300 0.065 0.000 1.065 350 D CA 0.740 54.735 54.000 -0.008 0.000 0.848 350 D CB 0.229 41.031 40.800 0.003 0.000 0.949 350 D HN 0.389 nan 8.370 nan 0.000 0.509 351 T N -1.580 113.096 114.554 0.204 0.000 2.729 351 T HA 0.189 4.531 4.350 -0.014 0.000 0.298 351 T C 0.588 175.457 174.700 0.282 0.000 1.013 351 T CA -0.723 61.512 62.100 0.225 0.000 0.957 351 T CB 1.409 70.436 68.868 0.266 0.000 1.130 351 T HN -0.165 nan 8.240 nan 0.000 0.526 352 V N 1.475 121.508 119.914 0.198 0.000 2.427 352 V HA 0.580 4.691 4.120 -0.014 0.000 0.268 352 V C 0.697 176.814 176.094 0.038 0.000 1.046 352 V CA -0.479 61.891 62.300 0.117 0.000 0.970 352 V CB -0.854 31.002 31.823 0.056 0.000 1.001 352 V HN 1.243 nan 8.190 nan 0.000 0.476 353 A N 7.894 130.733 122.820 0.031 0.000 2.520 353 A HA 0.386 4.698 4.320 -0.014 0.000 0.235 353 A C -1.127 176.119 177.584 -0.563 0.000 1.065 353 A CA -0.393 51.420 52.037 -0.373 0.000 0.764 353 A CB -0.299 18.660 19.000 -0.069 0.000 1.002 353 A HN 0.829 nan 8.150 nan 0.000 0.502 354 P HA -0.024 nan 4.420 nan 0.000 0.217 354 P C -0.219 176.607 177.300 -0.789 0.000 1.150 354 P CA 1.069 63.587 63.100 -0.970 0.000 0.832 354 P CB 0.069 30.789 31.700 -1.635 0.000 0.787 355 V N -0.410 119.143 119.914 -0.602 0.000 2.577 355 V HA 0.264 4.375 4.120 -0.014 0.000 0.303 355 V C -0.313 175.665 176.094 -0.194 0.000 1.042 355 V CA -0.806 61.276 62.300 -0.363 0.000 0.872 355 V CB 2.632 34.207 31.823 -0.414 0.000 0.998 355 V HN -0.361 nan 8.190 nan 0.000 0.423 356 V N 6.492 126.342 119.914 -0.106 0.000 2.417 356 V HA 0.469 4.581 4.120 -0.014 0.000 0.291 356 V C -2.071 174.000 176.094 -0.037 0.000 1.024 356 V CA -1.700 60.565 62.300 -0.059 0.000 0.861 356 V CB 2.179 33.983 31.823 -0.033 0.000 0.985 356 V HN 0.793 nan 8.190 nan 0.000 0.436 357 P HA 0.249 nan 4.420 nan 0.000 0.271 357 P C -0.965 176.336 177.300 0.002 0.000 1.233 357 P CA -0.242 62.844 63.100 -0.024 0.000 0.764 357 P CB 0.664 32.345 31.700 -0.033 0.000 0.825 358 D N 3.006 123.416 120.400 0.018 0.000 2.347 358 D HA 0.304 4.935 4.640 -0.014 0.000 0.235 358 D C -0.170 176.152 176.300 0.036 0.000 1.149 358 D CA 0.047 54.063 54.000 0.027 0.000 0.850 358 D CB 0.299 41.119 40.800 0.033 0.000 1.061 358 D HN 0.228 nan 8.370 nan 0.000 0.487 359 L N 2.142 123.387 121.223 0.036 0.000 2.305 359 L HA 0.268 4.600 4.340 -0.014 0.000 0.284 359 L C 1.372 178.270 176.870 0.046 0.000 1.013 359 L CA -0.500 54.371 54.840 0.051 0.000 0.819 359 L CB 1.783 43.875 42.059 0.055 0.000 1.227 359 L HN 0.384 nan 8.230 nan 0.000 0.417 360 S N 0.635 116.366 115.700 0.052 0.000 2.383 360 S HA -0.043 4.419 4.470 -0.014 0.000 0.227 360 S C 0.854 175.478 174.600 0.039 0.000 1.026 360 S CA 0.728 58.953 58.200 0.042 0.000 0.981 360 S CB -0.166 63.060 63.200 0.043 0.000 0.818 360 S HN 0.762 nan 8.310 nan 0.000 0.472 361 S N 1.330 117.059 115.700 0.048 0.000 2.880 361 S HA 0.415 4.876 4.470 -0.014 0.000 0.308 361 S C -0.889 173.746 174.600 0.058 0.000 1.195 361 S CA -0.183 58.042 58.200 0.042 0.000 0.866 361 S CB 0.541 63.761 63.200 0.033 0.000 1.254 361 S HN 0.184 nan 8.310 nan 0.000 0.571 362 D N 0.367 120.797 120.400 0.049 0.000 2.338 362 D HA 0.111 4.742 4.640 -0.014 0.000 0.239 362 D C 1.150 177.510 176.300 0.100 0.000 1.095 362 D CA 0.233 54.274 54.000 0.069 0.000 0.888 362 D CB -0.655 40.164 40.800 0.032 0.000 0.899 362 D HN 0.725 nan 8.370 nan 0.000 0.525 363 I N -3.699 116.921 120.570 0.085 0.000 3.578 363 I HA 0.302 4.464 4.170 -0.014 0.000 0.321 363 I C -0.820 175.341 176.117 0.072 0.000 1.510 363 I CA -0.624 60.704 61.300 0.046 0.000 1.002 363 I CB 0.380 38.374 38.000 -0.011 0.000 1.427 363 I HN -0.352 nan 8.210 nan 0.000 0.575 364 D N 3.294 123.778 120.400 0.139 0.000 2.348 364 D HA 0.094 4.725 4.640 -0.014 0.000 0.259 364 D C 1.159 177.592 176.300 0.222 0.000 1.296 364 D CA 0.402 54.489 54.000 0.145 0.000 0.931 364 D CB 1.099 41.977 40.800 0.130 0.000 1.067 364 D HN 0.426 nan 8.370 nan 0.000 0.503 365 T N -0.016 114.640 114.554 0.171 0.000 3.418 365 T HA 0.053 4.394 4.350 -0.014 0.000 0.239 365 T C 1.444 176.332 174.700 0.314 0.000 0.905 365 T CA -0.084 62.167 62.100 0.253 0.000 0.929 365 T CB -0.335 68.584 68.868 0.084 0.000 1.121 365 T HN 0.200 nan 8.240 nan 0.000 0.608 366 S N 1.369 117.222 115.700 0.255 0.000 2.436 366 S HA -0.028 4.434 4.470 -0.014 0.000 0.228 366 S C 1.523 176.190 174.600 0.111 0.000 1.014 366 S CA -0.050 58.245 58.200 0.157 0.000 0.950 366 S CB -0.335 62.928 63.200 0.106 0.000 0.784 366 S HN 0.518 nan 8.310 nan 0.000 0.504 367 N N 0.950 119.698 118.700 0.081 0.000 2.362 367 N HA 0.244 4.975 4.740 -0.014 0.000 0.204 367 N C -1.291 173.884 175.510 -0.559 0.000 1.166 367 N CA 0.225 53.128 53.050 -0.245 0.000 0.831 367 N CB -0.053 38.206 38.487 -0.379 0.000 1.008 367 N HN 0.451 nan 8.380 nan 0.000 0.472 368 F N 1.166 121.145 119.950 0.049 0.000 2.513 368 F HA 0.248 4.766 4.527 -0.015 0.000 0.358 368 F C 0.186 176.008 175.800 0.036 0.000 1.118 368 F CA -1.294 56.733 58.000 0.045 0.000 1.037 368 F CB 1.037 40.073 39.000 0.060 0.000 1.276 368 F HN -0.205 nan 8.300 nan 0.000 0.446 369 D N 2.797 123.277 120.400 0.133 0.000 2.472 369 D HA -0.036 4.595 4.640 -0.014 0.000 0.237 369 D C 0.273 176.636 176.300 0.105 0.000 1.141 369 D CA 0.475 54.533 54.000 0.096 0.000 0.875 369 D CB 0.711 41.547 40.800 0.060 0.000 1.192 369 D HN 0.566 nan 8.370 nan 0.000 0.450 377 E N -0.011 120.171 120.200 -0.030 0.000 4.236 377 E HA 0.559 4.900 4.350 -0.014 0.000 0.249 377 E C -0.849 175.730 176.600 -0.037 0.000 0.928 377 E CA 0.093 56.480 56.400 -0.022 0.000 1.368 377 E CB 1.313 31.012 29.700 -0.002 0.000 1.964 377 E HN 0.290 nan 8.360 nan 0.000 0.435 378 E N -0.279 119.913 120.200 -0.013 0.000 2.412 378 E HA 0.342 4.683 4.350 -0.014 0.000 0.279 378 E C -1.021 175.596 176.600 0.029 0.000 0.984 378 E CA -0.542 55.845 56.400 -0.021 0.000 0.788 378 E CB 1.623 31.321 29.700 -0.004 0.000 1.277 378 E HN 0.204 nan 8.360 nan 0.000 0.455 379 E N 0.301 120.529 120.200 0.047 0.000 3.497 379 E HA 0.701 5.043 4.350 -0.014 0.000 0.384 379 E C -0.347 176.389 176.600 0.227 0.000 0.451 379 E CA -0.003 56.482 56.400 0.143 0.000 2.217 379 E CB 0.370 30.190 29.700 0.199 0.000 2.185 379 E HN 0.636 nan 8.360 nan 0.000 0.461 380 T N -1.392 113.358 114.554 0.326 0.000 2.800 380 T HA 0.328 4.669 4.350 -0.014 0.000 0.327 380 T C -1.659 172.618 174.700 -0.704 0.000 1.838 380 T CA -0.836 61.227 62.100 -0.061 0.000 1.024 380 T CB -0.478 68.377 68.868 -0.021 0.000 1.755 380 T HN 0.114 nan 8.240 nan 0.000 0.507 381 F N 3.250 122.808 119.950 -0.655 0.000 2.450 381 F HA 0.464 4.982 4.527 -0.014 0.000 0.339 381 F C -1.175 174.398 175.800 -0.377 0.000 1.146 381 F CA -1.136 56.457 58.000 -0.679 0.000 1.267 381 F CB 0.325 39.069 39.000 -0.426 0.000 1.178 381 F HN 0.348 nan 8.300 nan 0.000 0.585 382 P HA 0.190 nan 4.420 nan 0.000 0.286 382 P C -0.353 176.837 177.300 -0.182 0.000 1.269 382 P CA -0.291 62.740 63.100 -0.115 0.000 0.787 382 P CB 0.721 32.375 31.700 -0.077 0.000 0.920 383 I N 4.683 125.097 120.570 -0.260 0.000 2.906 383 I HA -0.057 4.105 4.170 -0.014 0.000 0.301 383 I C -1.733 174.177 176.117 -0.345 0.000 1.221 383 I CA -0.565 60.452 61.300 -0.471 0.000 1.435 383 I CB -0.700 37.071 38.000 -0.381 0.000 1.345 383 I HN 0.214 nan 8.210 nan 0.000 0.558 384 P HA 0.261 nan 4.420 nan 0.000 0.276 384 P C 0.306 177.566 177.300 -0.066 0.000 1.252 384 P CA -0.513 62.502 63.100 -0.142 0.000 0.802 384 P CB 0.973 32.655 31.700 -0.030 0.000 1.035 385 K N -0.403 119.993 120.400 -0.007 0.000 2.348 385 K HA 0.420 4.732 4.320 -0.014 0.000 0.194 385 K C 0.549 177.190 176.600 0.068 0.000 1.052 385 K CA 0.355 56.656 56.287 0.024 0.000 1.004 385 K CB 0.549 33.056 32.500 0.013 0.000 0.873 385 K HN 0.507 nan 8.250 nan 0.000 0.523 386 A N 0.596 123.463 122.820 0.078 0.000 2.532 386 A HA 0.534 4.846 4.320 -0.014 0.000 0.290 386 A C -1.334 176.345 177.584 0.158 0.000 1.143 386 A CA -0.801 51.310 52.037 0.123 0.000 0.728 386 A CB 0.497 19.556 19.000 0.098 0.000 1.317 386 A HN 0.150 nan 8.150 nan 0.000 0.414 387 F N 1.742 121.724 119.950 0.054 0.000 2.546 387 F HA 0.254 4.772 4.527 -0.015 0.000 0.388 387 F C 1.246 177.064 175.800 0.030 0.000 1.051 387 F CA 0.958 58.986 58.000 0.047 0.000 1.130 387 F CB 0.751 39.758 39.000 0.010 0.000 1.044 387 F HN 0.407 nan 8.300 nan 0.000 0.553 388 V N 3.438 123.042 119.914 -0.517 0.000 3.565 388 V HA 0.352 4.464 4.120 -0.014 0.000 0.260 388 V C 1.268 176.911 176.094 -0.752 0.000 1.231 388 V CA 0.325 62.343 62.300 -0.470 0.000 1.100 388 V CB -0.583 31.092 31.823 -0.246 0.000 0.807 388 V HN 1.290 nan 8.190 nan 0.000 0.454 389 G N 2.534 110.603 108.800 -1.219 0.000 2.372 389 G HA2 -0.282 3.669 3.960 -0.014 0.000 0.297 389 G HA3 -0.282 3.669 3.960 -0.014 0.000 0.297 389 G C 0.352 175.006 174.900 -0.409 0.000 1.005 389 G CA 0.698 45.276 45.100 -0.871 0.000 1.173 389 G HN 0.478 nan 8.290 nan 0.000 0.511 390 N N -0.542 117.926 118.700 -0.386 0.000 2.515 390 N HA -0.023 4.708 4.740 -0.014 0.000 0.185 390 N C 2.048 177.384 175.510 -0.289 0.000 1.109 390 N CA 0.647 53.439 53.050 -0.430 0.000 0.903 390 N CB 0.167 38.165 38.487 -0.815 0.000 0.969 390 N HN 0.579 nan 8.380 nan 0.000 0.450 391 Q N 0.155 119.880 119.800 -0.125 0.000 2.402 391 Q HA 0.182 4.514 4.340 -0.014 0.000 0.206 391 Q C 2.155 178.192 176.000 0.061 0.000 0.919 391 Q CA -0.033 55.812 55.803 0.072 0.000 0.923 391 Q CB 0.244 29.085 28.738 0.171 0.000 1.048 391 Q HN 0.409 nan 8.270 nan 0.000 0.515 392 L N 1.746 122.956 121.223 -0.022 0.000 2.043 392 L HA -0.155 4.176 4.340 -0.014 0.000 0.212 392 L C -0.467 176.404 176.870 0.002 0.000 1.075 392 L CA 1.341 56.193 54.840 0.020 0.000 0.752 392 L CB -1.799 40.265 42.059 0.009 0.000 0.891 392 L HN 0.149 nan 8.230 nan 0.000 0.432 393 P HA -0.135 nan 4.420 nan 0.000 0.247 393 P C 0.830 178.193 177.300 0.104 0.000 1.225 393 P CA 1.264 64.277 63.100 -0.144 0.000 0.768 393 P CB -0.120 31.323 31.700 -0.427 0.000 1.020 394 F N -1.484 118.664 119.950 0.331 0.000 2.746 394 F HA 0.139 4.657 4.527 -0.015 0.000 0.320 394 F C 1.001 177.019 175.800 0.364 0.000 1.097 394 F CA -0.600 57.577 58.000 0.296 0.000 1.195 394 F CB 0.795 39.839 39.000 0.074 0.000 1.056 394 F HN -0.387 nan 8.300 nan 0.000 0.562 395 V N 1.272 121.479 119.914 0.488 0.000 2.572 395 V HA 0.332 4.443 4.120 -0.014 0.000 0.291 395 V C 1.038 177.409 176.094 0.462 0.000 1.039 395 V CA 1.209 63.736 62.300 0.378 0.000 1.055 395 V CB 0.410 32.373 31.823 0.234 0.000 0.969 395 V HN 0.619 nan 8.190 nan 0.000 0.482 396 G N 4.361 113.412 108.800 0.418 0.000 2.179 396 G HA2 -0.293 3.659 3.960 -0.014 0.000 0.220 396 G HA3 -0.293 3.659 3.960 -0.014 0.000 0.220 396 G C 0.502 175.744 174.900 0.570 0.000 0.990 396 G CA 0.339 45.687 45.100 0.413 0.000 0.646 396 G HN 0.732 nan 8.290 nan 0.000 0.517 397 F N 2.172 122.340 119.950 0.363 0.000 2.615 397 F HA 0.308 4.827 4.527 -0.013 0.000 0.297 397 F C 1.473 177.317 175.800 0.074 0.000 1.124 397 F CA 1.422 59.486 58.000 0.107 0.000 1.451 397 F CB 0.446 39.316 39.000 -0.217 0.000 1.103 397 F HN 0.060 nan 8.300 nan 0.000 0.569 398 T N 1.855 116.534 114.554 0.209 0.000 2.834 398 T HA 0.049 4.391 4.350 -0.014 0.000 0.298 398 T C -1.431 173.259 174.700 -0.017 0.000 0.966 398 T CA 0.456 62.603 62.100 0.079 0.000 1.141 398 T CB 0.109 68.990 68.868 0.023 0.000 0.905 398 T HN 0.210 nan 8.240 nan 0.000 0.535 399 Y N 3.847 124.022 120.300 -0.208 0.000 2.396 399 Y HA 0.461 5.003 4.550 -0.015 0.000 0.332 399 Y C -1.857 174.065 175.900 0.037 0.000 1.034 399 Y CA -1.694 56.319 58.100 -0.145 0.000 1.057 399 Y CB 1.050 39.437 38.460 -0.122 0.000 1.220 399 Y HN 0.676 nan 8.280 nan 0.000 0.440 400 Y N 3.554 123.584 120.300 -0.449 0.000 2.377 400 Y HA 0.335 4.877 4.550 -0.013 0.000 0.339 400 Y C 1.059 176.533 175.900 -0.711 0.000 1.011 400 Y CA -0.912 56.969 58.100 -0.365 0.000 1.093 400 Y CB 2.389 40.842 38.460 -0.012 0.000 1.201 400 Y HN 0.667 nan 8.280 nan 0.000 0.455 401 S N 2.009 117.483 115.700 -0.375 0.000 2.548 401 S HA 0.100 4.561 4.470 -0.014 0.000 0.215 401 S C 0.034 174.621 174.600 -0.023 0.000 0.976 401 S CA 0.315 58.363 58.200 -0.255 0.000 0.908 401 S CB -0.632 62.437 63.200 -0.218 0.000 0.781 401 S HN 0.983 nan 8.310 nan 0.000 0.519 402 N N 0.000 118.739 118.700 0.065 0.000 1.763 402 N HA 0.000 4.731 4.740 -0.014 0.000 0.220 402 N CA 0.000 53.111 53.050 0.102 0.000 0.885 402 N CB 0.000 38.534 38.487 0.079 0.000 1.341 402 N HN 0.000 nan 8.380 nan 0.000 0.667