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 2g01_1_A DATA FIRST_RESID 10 DATA SEQUENCE FYSVEIGDST FTVLKRYQNL KPIGSGAQGI VCAAYDAILE RNVAIKKLSR DATA SEQUENCE PFQNQTHAKR AYRELVLMKC VNHKNIIGLL NVFTPQKSLE EFQDVYIVME DATA SEQUENCE LMDANLCQVI QMELDHERMS YLLYQMLCGI KHLHSAGIIH RDLKPSNIVV DATA SEQUENCE KSDCTLKILD FGLARTAGTS FMMEPEVVTR YYRAPEVILG MGYKENVDLW DATA SEQUENCE SVGCIMGEMV CHKILFPGRD YIDQWNKVIE QLGTPCPEFM KKLQPTVRTY DATA SEQUENCE VENRPKYAGY SFEKLFPDVL FPADSEHNKL KASQARDLLS KMLVIDASKR DATA SEQUENCE ISVDEALQHP YINVWYDPSE AEAPPPKIPD KQLDEREHTI EEWKELIYKE DATA SEQUENCE VMDLEH 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.842 175.800 0.069 0.000 0.967 10 F CA 0.000 57.969 58.000 -0.052 0.000 1.383 10 F CB 0.000 38.845 39.000 -0.259 0.000 1.145 11 Y N -0.826 119.590 120.300 0.192 0.000 3.310 11 Y HA 0.945 5.495 4.550 -0.000 0.000 0.309 11 Y C -0.589 175.363 175.900 0.087 0.000 1.629 11 Y CA -1.509 56.664 58.100 0.121 0.000 0.862 11 Y CB 0.361 38.864 38.460 0.071 0.000 1.296 11 Y HN 0.685 nan 8.280 nan 0.000 0.737 12 S N -0.785 115.016 115.700 0.168 0.000 2.567 12 S HA 0.662 5.131 4.470 -0.000 0.000 0.270 12 S C -1.761 172.970 174.600 0.219 0.000 1.152 12 S CA -0.407 57.840 58.200 0.080 0.000 0.835 12 S CB 1.850 65.117 63.200 0.112 0.000 1.115 12 S HN 1.217 nan 8.310 nan 0.000 0.459 13 V N -0.705 119.307 119.914 0.163 0.000 2.851 13 V HA 0.626 4.746 4.120 -0.000 0.000 0.307 13 V C -0.942 175.240 176.094 0.147 0.000 1.129 13 V CA -1.064 61.327 62.300 0.153 0.000 0.932 13 V CB 1.556 33.449 31.823 0.116 0.000 1.024 13 V HN 0.864 nan 8.190 nan 0.000 0.426 14 E N 4.019 124.292 120.200 0.122 0.000 2.344 14 E HA 0.611 4.961 4.350 -0.000 0.000 0.270 14 E C -0.818 175.849 176.600 0.112 0.000 1.021 14 E CA 0.176 56.648 56.400 0.120 0.000 0.887 14 E CB 1.186 30.939 29.700 0.088 0.000 0.997 14 E HN 0.661 nan 8.360 nan 0.000 0.429 15 I N 2.394 123.057 120.570 0.154 0.000 2.586 15 I HA 0.228 4.398 4.170 -0.000 0.000 0.288 15 I C 1.006 177.203 176.117 0.134 0.000 1.147 15 I CA -0.535 60.851 61.300 0.144 0.000 1.047 15 I CB 1.781 39.906 38.000 0.208 0.000 1.244 15 I HN 0.799 nan 8.210 nan 0.000 0.429 16 G N 5.254 114.107 108.800 0.088 0.000 3.773 16 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.355 16 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.355 16 G C 0.501 175.436 174.900 0.058 0.000 1.323 16 G CA 1.349 46.489 45.100 0.067 0.000 1.103 16 G HN 0.620 nan 8.290 nan 0.000 0.716 17 D N -0.902 119.533 120.400 0.058 0.000 2.971 17 D HA 0.191 4.831 4.640 -0.000 0.000 0.221 17 D C 0.785 177.111 176.300 0.043 0.000 1.406 17 D CA 0.568 54.593 54.000 0.042 0.000 1.328 17 D CB -0.203 40.611 40.800 0.023 0.000 1.369 17 D HN 0.359 nan 8.370 nan 0.000 0.364 18 S N 1.496 117.211 115.700 0.025 0.000 2.488 18 S HA 0.309 4.779 4.470 -0.000 0.000 0.278 18 S C 0.225 174.860 174.600 0.057 0.000 1.259 18 S CA 0.089 58.287 58.200 -0.004 0.000 1.061 18 S CB 1.101 64.246 63.200 -0.091 0.000 0.910 18 S HN 0.069 nan 8.310 nan 0.000 0.491 19 T N 3.823 118.428 114.554 0.086 0.000 2.899 19 T HA 0.456 4.806 4.350 -0.000 0.000 0.284 19 T C 0.043 174.871 174.700 0.213 0.000 1.004 19 T CA -0.232 61.985 62.100 0.195 0.000 1.043 19 T CB 0.210 69.165 68.868 0.146 0.000 1.013 19 T HN 0.294 nan 8.240 nan 0.000 0.518 20 F N 0.795 120.802 119.950 0.095 0.000 2.375 20 F HA 0.453 4.980 4.527 -0.000 0.000 0.317 20 F C 1.427 177.232 175.800 0.009 0.000 1.124 20 F CA -0.787 57.309 58.000 0.161 0.000 1.050 20 F CB 0.993 40.075 39.000 0.137 0.000 1.314 20 F HN 0.426 nan 8.300 nan 0.000 0.511 21 T N 0.397 114.964 114.554 0.022 0.000 4.130 21 T HA 0.262 4.612 4.350 -0.000 0.000 0.262 21 T C -0.707 173.642 174.700 -0.585 0.000 0.951 21 T CA -0.438 61.469 62.100 -0.322 0.000 1.180 21 T CB -0.499 68.153 68.868 -0.360 0.000 1.009 21 T HN 0.437 nan 8.240 nan 0.000 0.536 22 V N -0.005 119.670 119.914 -0.399 0.000 2.953 22 V HA 0.628 4.748 4.120 -0.000 0.000 0.304 22 V C 0.452 176.267 176.094 -0.466 0.000 1.073 22 V CA -1.075 60.967 62.300 -0.429 0.000 1.064 22 V CB 0.445 32.274 31.823 0.010 0.000 1.047 22 V HN 0.446 nan 8.190 nan 0.000 0.478 23 L N 2.262 123.210 121.223 -0.458 0.000 2.439 23 L HA 0.329 4.669 4.340 -0.000 0.000 0.269 23 L C 1.742 178.587 176.870 -0.042 0.000 1.179 23 L CA -0.435 54.289 54.840 -0.193 0.000 0.828 23 L CB -0.103 41.756 42.059 -0.333 0.000 1.106 23 L HN 0.746 nan 8.230 nan 0.000 0.467 24 K N 1.719 122.142 120.400 0.038 0.000 2.127 24 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 24 K C 1.626 178.181 176.600 -0.076 0.000 1.047 24 K CA 1.886 58.238 56.287 0.109 0.000 0.927 24 K CB -0.280 32.208 32.500 -0.019 0.000 0.716 24 K HN 0.586 nan 8.250 nan 0.000 0.450 25 R N 0.230 120.510 120.500 -0.366 0.000 2.395 25 R HA -0.094 4.246 4.340 -0.000 0.000 0.202 25 R C -0.344 175.599 176.300 -0.595 0.000 1.088 25 R CA 0.772 56.552 56.100 -0.534 0.000 1.090 25 R CB -0.354 29.538 30.300 -0.680 0.000 0.876 25 R HN 0.144 nan 8.270 nan 0.000 0.477 26 Y N 1.305 121.628 120.300 0.038 0.000 2.748 26 Y HA 0.309 4.859 4.550 -0.000 0.000 0.359 26 Y C 0.102 176.095 175.900 0.156 0.000 1.030 26 Y CA -1.317 56.817 58.100 0.056 0.000 1.169 26 Y CB 0.394 38.886 38.460 0.054 0.000 1.127 26 Y HN 0.019 nan 8.280 nan 0.000 0.644 27 Q N 1.367 121.300 119.800 0.222 0.000 2.447 27 Q HA 0.063 4.403 4.340 -0.000 0.000 0.180 27 Q C 0.397 176.522 176.000 0.207 0.000 1.135 27 Q CA -0.453 55.472 55.803 0.203 0.000 1.206 27 Q CB 0.197 29.019 28.738 0.140 0.000 1.351 27 Q HN 0.692 nan 8.270 nan 0.000 0.646 28 N N 0.678 119.468 118.700 0.150 0.000 2.885 28 N HA -0.250 4.490 4.740 -0.000 0.000 0.290 28 N C -1.192 174.378 175.510 0.100 0.000 1.013 28 N CA 0.532 53.648 53.050 0.110 0.000 0.851 28 N CB -1.075 37.471 38.487 0.098 0.000 0.945 28 N HN 0.459 nan 8.380 nan 0.000 0.600 29 L N 0.554 121.831 121.223 0.089 0.000 2.281 29 L HA 0.283 4.622 4.340 -0.000 0.000 0.285 29 L C -0.058 176.783 176.870 -0.048 0.000 1.074 29 L CA -0.221 54.627 54.840 0.013 0.000 0.817 29 L CB 0.440 42.488 42.059 -0.019 0.000 1.168 29 L HN 0.222 nan 8.230 nan 0.000 0.434 30 K N 6.046 126.409 120.400 -0.062 0.000 2.477 30 K HA 0.591 4.910 4.320 -0.000 0.000 0.255 30 K C -2.742 173.813 176.600 -0.075 0.000 0.952 30 K CA -1.881 54.369 56.287 -0.061 0.000 0.826 30 K CB 1.849 34.337 32.500 -0.019 0.000 1.331 30 K HN 0.277 nan 8.250 nan 0.000 0.437 31 P HA 0.283 nan 4.420 nan 0.000 0.274 31 P C 0.263 177.561 177.300 -0.003 0.000 1.231 31 P CA -0.301 62.785 63.100 -0.023 0.000 0.790 31 P CB 0.967 32.670 31.700 0.006 0.000 0.951 32 I N -1.293 119.284 120.570 0.011 0.000 4.193 32 I HA 0.488 4.657 4.170 -0.000 0.000 0.287 32 I C 0.494 176.620 176.117 0.015 0.000 1.175 32 I CA 0.002 61.308 61.300 0.011 0.000 1.320 32 I CB 0.506 38.511 38.000 0.009 0.000 1.523 32 I HN 0.332 nan 8.210 nan 0.000 0.450 33 G N 0.634 109.448 108.800 0.023 0.000 2.563 33 G HA2 0.541 4.501 3.960 -0.000 0.000 0.302 33 G HA3 0.541 4.501 3.960 -0.000 0.000 0.302 33 G C -0.410 174.508 174.900 0.029 0.000 1.301 33 G CA 0.036 45.149 45.100 0.021 0.000 0.965 33 G HN 0.122 nan 8.290 nan 0.000 0.480 34 S N -0.244 115.470 115.700 0.023 0.000 2.455 34 S HA 0.467 4.936 4.470 -0.000 0.000 0.199 34 S C 1.103 175.715 174.600 0.020 0.000 1.169 34 S CA 1.153 59.367 58.200 0.024 0.000 1.503 34 S CB -0.588 62.623 63.200 0.018 0.000 0.960 34 S HN 2.173 nan 8.310 nan 0.000 0.385 35 G N -0.792 108.017 108.800 0.016 0.000 2.931 35 G HA2 0.372 4.332 3.960 -0.000 0.000 0.675 35 G HA3 0.372 4.332 3.960 -0.000 0.000 0.675 35 G C 0.051 174.959 174.900 0.013 0.000 1.339 35 G CA -0.091 45.016 45.100 0.012 0.000 0.866 35 G HN 0.640 nan 8.290 nan 0.000 0.616 36 A N 1.117 123.950 122.820 0.022 0.000 1.984 36 A HA 0.297 4.616 4.320 -0.000 0.000 0.214 36 A C 1.915 179.514 177.584 0.024 0.000 1.173 36 A CA 2.133 54.188 52.037 0.029 0.000 0.673 36 A CB 0.083 19.110 19.000 0.046 0.000 0.830 36 A HN 0.992 nan 8.150 nan 0.000 0.453 37 Q N -1.959 117.850 119.800 0.015 0.000 2.316 37 Q HA 0.388 4.727 4.340 -0.000 0.000 0.235 37 Q C 0.686 176.659 176.000 -0.044 0.000 0.863 37 Q CA 0.664 56.469 55.803 0.002 0.000 0.939 37 Q CB 0.641 29.387 28.738 0.014 0.000 1.108 37 Q HN 0.558 nan 8.270 nan 0.000 0.522 38 G N -0.173 108.598 108.800 -0.048 0.000 2.664 38 G HA2 0.511 4.471 3.960 -0.000 0.000 0.303 38 G HA3 0.511 4.471 3.960 -0.000 0.000 0.303 38 G C -1.468 173.393 174.900 -0.064 0.000 1.243 38 G CA -0.731 44.313 45.100 -0.094 0.000 0.826 38 G HN 0.115 nan 8.290 nan 0.000 0.498 39 I N -0.806 119.718 120.570 -0.077 0.000 3.042 39 I HA 0.759 4.929 4.170 -0.000 0.000 0.310 39 I C -1.173 174.985 176.117 0.068 0.000 1.117 39 I CA -1.324 59.982 61.300 0.011 0.000 1.003 39 I CB 2.341 40.365 38.000 0.040 0.000 1.228 39 I HN 0.447 nan 8.210 nan 0.000 0.443 40 V N 2.902 122.890 119.914 0.124 0.000 2.752 40 V HA 0.469 4.589 4.120 -0.000 0.000 0.302 40 V C -1.170 174.975 176.094 0.084 0.000 1.133 40 V CA -0.202 62.164 62.300 0.111 0.000 0.919 40 V CB 1.575 33.425 31.823 0.046 0.000 1.026 40 V HN 0.965 nan 8.190 nan 0.000 0.429 41 C N 4.505 123.840 119.300 0.057 0.000 2.486 41 C HA 0.905 5.365 4.460 -0.000 0.000 0.348 41 C C 0.752 175.732 174.990 -0.017 0.000 1.203 41 C CA -0.128 58.870 59.018 -0.033 0.000 1.911 41 C CB 1.616 29.239 27.740 -0.194 0.000 2.340 41 C HN 1.108 nan 8.230 nan 0.000 0.511 42 A N 1.198 124.010 122.820 -0.013 0.000 3.047 42 A HA 0.673 4.993 4.320 -0.000 0.000 0.337 42 A C 0.202 177.813 177.584 0.045 0.000 1.143 42 A CA -0.086 51.961 52.037 0.017 0.000 0.905 42 A CB -0.406 18.606 19.000 0.019 0.000 1.088 42 A HN 1.136 nan 8.150 nan 0.000 0.488 43 A N 0.472 123.324 122.820 0.052 0.000 2.302 43 A HA 0.563 4.882 4.320 -0.000 0.000 0.285 43 A C -0.547 177.169 177.584 0.219 0.000 1.105 43 A CA -0.344 51.767 52.037 0.122 0.000 0.816 43 A CB 0.233 19.302 19.000 0.115 0.000 1.067 43 A HN 0.911 nan 8.150 nan 0.000 0.489 44 Y N 1.216 121.587 120.300 0.118 0.000 2.383 44 Y HA 0.355 4.905 4.550 -0.000 0.000 0.344 44 Y C -0.098 175.907 175.900 0.176 0.000 0.986 44 Y CA -1.309 56.861 58.100 0.117 0.000 1.175 44 Y CB 0.811 39.314 38.460 0.072 0.000 1.152 44 Y HN 0.695 nan 8.280 nan 0.000 0.511 45 D N 5.449 125.734 120.400 -0.191 0.000 2.545 45 D HA 0.232 4.872 4.640 -0.000 0.000 0.227 45 D C 1.109 176.985 176.300 -0.706 0.000 1.150 45 D CA 0.631 54.502 54.000 -0.214 0.000 1.046 45 D CB 0.262 41.114 40.800 0.087 0.000 1.098 45 D HN 0.742 nan 8.370 nan 0.000 0.502 46 A N 3.222 125.510 122.820 -0.888 0.000 1.958 46 A HA -0.229 4.091 4.320 -0.000 0.000 0.221 46 A C 1.994 179.373 177.584 -0.342 0.000 1.178 46 A CA 0.941 52.543 52.037 -0.725 0.000 0.642 46 A CB -0.471 18.333 19.000 -0.327 0.000 0.816 46 A HN 0.600 nan 8.150 nan 0.000 0.453 47 I N -1.734 118.667 120.570 -0.281 0.000 3.334 47 I HA -0.029 4.141 4.170 -0.000 0.000 0.282 47 I C 1.377 177.421 176.117 -0.121 0.000 1.313 47 I CA 0.865 62.058 61.300 -0.178 0.000 1.396 47 I CB 0.199 38.084 38.000 -0.191 0.000 1.054 47 I HN 0.293 nan 8.210 nan 0.000 0.495 48 L N -0.132 121.016 121.223 -0.126 0.000 3.284 48 L HA 0.380 4.719 4.340 -0.000 0.000 0.294 48 L C -0.070 176.798 176.870 -0.003 0.000 1.183 48 L CA 0.135 54.947 54.840 -0.046 0.000 1.056 48 L CB -0.112 41.940 42.059 -0.012 0.000 1.513 48 L HN 0.260 nan 8.230 nan 0.000 0.601 49 E N 1.586 121.772 120.200 -0.023 0.000 5.234 49 E HA -0.189 4.160 4.350 -0.000 0.000 0.170 49 E C -0.173 176.566 176.600 0.232 0.000 1.556 49 E CA 0.734 57.244 56.400 0.184 0.000 1.185 49 E CB -0.708 29.081 29.700 0.149 0.000 1.023 49 E HN 0.402 nan 8.360 nan 0.000 0.337 50 R N 2.616 123.353 120.500 0.395 0.000 5.279 50 R HA -0.008 4.332 4.340 -0.000 0.000 0.295 50 R C -1.348 175.140 176.300 0.314 0.000 0.806 50 R CA -0.560 55.701 56.100 0.268 0.000 1.394 50 R CB 0.223 30.607 30.300 0.139 0.000 1.345 50 R HN 0.351 nan 8.270 nan 0.000 0.627 51 N N 2.103 121.011 118.700 0.346 0.000 2.294 51 N HA 0.032 4.772 4.740 -0.000 0.000 0.263 51 N C -0.004 175.607 175.510 0.170 0.000 1.281 51 N CA 0.584 53.813 53.050 0.299 0.000 0.846 51 N CB 0.785 39.367 38.487 0.157 0.000 1.061 51 N HN 0.369 nan 8.380 nan 0.000 0.478 52 V N 0.317 120.319 119.914 0.146 0.000 2.881 52 V HA 0.901 5.021 4.120 -0.000 0.000 0.316 52 V C 0.052 176.160 176.094 0.023 0.000 1.070 52 V CA -1.344 60.999 62.300 0.072 0.000 0.976 52 V CB 1.571 33.430 31.823 0.060 0.000 1.038 52 V HN 0.613 nan 8.190 nan 0.000 0.446 53 A N 3.652 126.473 122.820 0.001 0.000 2.289 53 A HA 0.827 5.147 4.320 -0.000 0.000 0.298 53 A C -0.627 176.935 177.584 -0.036 0.000 1.208 53 A CA -0.401 51.631 52.037 -0.008 0.000 0.845 53 A CB -0.049 18.952 19.000 0.001 0.000 1.125 53 A HN 0.804 nan 8.150 nan 0.000 0.517 54 I N 2.120 122.678 120.570 -0.021 0.000 2.404 54 I HA 0.486 4.656 4.170 -0.000 0.000 0.293 54 I C 0.114 176.283 176.117 0.086 0.000 0.992 54 I CA -0.113 61.191 61.300 0.005 0.000 1.149 54 I CB 1.959 39.982 38.000 0.039 0.000 1.315 54 I HN 0.693 nan 8.210 nan 0.000 0.446 55 K N 4.477 124.889 120.400 0.021 0.000 2.513 55 K HA 0.756 5.075 4.320 -0.000 0.000 0.251 55 K C -0.257 176.218 176.600 -0.208 0.000 0.939 55 K CA -0.550 55.714 56.287 -0.038 0.000 0.793 55 K CB 1.719 34.186 32.500 -0.054 0.000 1.241 55 K HN 0.486 nan 8.250 nan 0.000 0.431 56 K N 3.782 123.925 120.400 -0.428 0.000 2.374 56 K HA 0.290 4.610 4.320 -0.000 0.000 0.202 56 K C 0.361 176.599 176.600 -0.603 0.000 1.040 56 K CA 0.424 56.211 56.287 -0.834 0.000 1.085 56 K CB -0.557 30.777 32.500 -1.944 0.000 0.873 56 K HN 0.723 nan 8.250 nan 0.000 0.539 57 L N 0.199 121.190 121.223 -0.387 0.000 2.344 57 L HA -0.189 4.151 4.340 -0.000 0.000 0.542 57 L C 1.275 177.962 176.870 -0.305 0.000 1.001 57 L CA 0.181 54.847 54.840 -0.289 0.000 1.242 57 L CB -1.777 40.117 42.059 -0.276 0.000 1.749 57 L HN 0.309 nan 8.230 nan 0.000 0.902 58 S N 2.277 117.851 115.700 -0.210 0.000 2.428 58 S HA 0.083 4.552 4.470 -0.000 0.000 0.230 58 S C 1.002 175.510 174.600 -0.153 0.000 1.014 58 S CA 1.163 59.260 58.200 -0.173 0.000 0.957 58 S CB 0.079 63.221 63.200 -0.097 0.000 0.784 58 S HN 0.554 nan 8.310 nan 0.000 0.499 59 R N 0.991 121.399 120.500 -0.155 0.000 2.587 59 R HA 0.316 4.656 4.340 -0.000 0.000 0.283 59 R C -2.360 173.609 176.300 -0.552 0.000 1.472 59 R CA -1.939 54.065 56.100 -0.161 0.000 1.578 59 R CB 1.283 31.717 30.300 0.224 0.000 1.130 59 R HN 0.288 nan 8.270 nan 0.000 0.602 60 P HA -0.158 nan 4.420 nan 0.000 0.207 60 P C -0.020 176.732 177.300 -0.914 0.000 0.938 60 P CA 1.379 63.971 63.100 -0.847 0.000 0.948 60 P CB 0.200 31.236 31.700 -1.106 0.000 0.643 61 F N -3.265 116.475 119.950 -0.350 0.000 2.520 61 F HA 0.434 4.961 4.527 -0.000 0.000 0.371 61 F C 0.537 176.395 175.800 0.096 0.000 1.540 61 F CA -0.640 57.248 58.000 -0.186 0.000 1.091 61 F CB -1.257 37.662 39.000 -0.136 0.000 1.488 61 F HN -0.087 nan 8.300 nan 0.000 0.538 62 Q N 0.696 120.717 119.800 0.370 0.000 2.247 62 Q HA 0.238 4.578 4.340 -0.000 0.000 0.205 62 Q C -0.485 175.692 176.000 0.296 0.000 0.896 62 Q CA 0.476 56.464 55.803 0.308 0.000 0.950 62 Q CB 0.192 29.033 28.738 0.171 0.000 1.054 62 Q HN 0.686 nan 8.270 nan 0.000 0.482 63 N N -1.331 117.646 118.700 0.461 0.000 2.957 63 N HA 0.090 4.830 4.740 -0.000 0.000 0.211 63 N C 0.064 175.682 175.510 0.179 0.000 1.656 63 N CA -0.333 52.767 53.050 0.084 0.000 1.106 63 N CB 0.167 38.388 38.487 -0.443 0.000 2.618 63 N HN 0.018 nan 8.380 nan 0.000 0.353 64 Q N -0.908 118.989 119.800 0.161 0.000 2.399 64 Q HA 0.049 4.389 4.340 -0.000 0.000 0.205 64 Q C 0.259 176.402 176.000 0.237 0.000 0.733 64 Q CA 0.747 56.650 55.803 0.166 0.000 0.916 64 Q CB -0.058 28.699 28.738 0.033 0.000 1.299 64 Q HN 0.545 nan 8.270 nan 0.000 0.455 65 T N -1.619 113.032 114.554 0.162 0.000 3.113 65 T HA 0.001 4.351 4.350 -0.000 0.000 0.256 65 T C 1.195 176.055 174.700 0.267 0.000 1.131 65 T CA 1.177 63.382 62.100 0.175 0.000 1.074 65 T CB -0.391 68.524 68.868 0.079 0.000 0.944 65 T HN 0.657 nan 8.240 nan 0.000 0.516 66 H N -1.881 117.274 119.070 0.142 0.000 2.827 66 H HA 0.735 5.291 4.556 -0.000 0.000 0.269 66 H C 2.051 177.456 175.328 0.128 0.000 1.031 66 H CA -0.045 56.070 56.048 0.111 0.000 1.202 66 H CB 0.166 29.962 29.762 0.057 0.000 1.511 66 H HN 0.338 nan 8.280 nan 0.000 0.517 67 A N 1.999 125.015 122.820 0.328 0.000 1.911 67 A HA -0.023 4.296 4.320 -0.000 0.000 0.212 67 A C 2.250 179.880 177.584 0.077 0.000 1.189 67 A CA 0.827 52.959 52.037 0.158 0.000 0.639 67 A CB -0.321 18.908 19.000 0.382 0.000 0.839 67 A HN 0.301 nan 8.150 nan 0.000 0.449 68 K N -0.385 120.238 120.400 0.373 0.000 2.103 68 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 68 K C 2.229 178.951 176.600 0.204 0.000 1.048 68 K CA 1.636 58.161 56.287 0.397 0.000 0.930 68 K CB -0.113 32.813 32.500 0.709 0.000 0.716 68 K HN 0.324 nan 8.250 nan 0.000 0.444 69 R N 0.034 120.648 120.500 0.191 0.000 2.070 69 R HA -0.075 4.264 4.340 -0.000 0.000 0.232 69 R C 2.281 178.625 176.300 0.073 0.000 1.138 69 R CA 1.708 57.889 56.100 0.134 0.000 0.936 69 R CB -0.534 29.847 30.300 0.134 0.000 0.839 69 R HN 0.294 nan 8.270 nan 0.000 0.429 70 A N -0.239 122.602 122.820 0.035 0.000 1.858 70 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 70 A C 2.066 179.632 177.584 -0.029 0.000 1.190 70 A CA 1.622 53.651 52.037 -0.013 0.000 0.617 70 A CB -1.059 17.909 19.000 -0.053 0.000 0.827 70 A HN 0.519 nan 8.150 nan 0.000 0.443 71 Y N 0.526 120.722 120.300 -0.173 0.000 2.102 71 Y HA -0.311 4.239 4.550 -0.000 0.000 0.280 71 Y C 2.522 178.326 175.900 -0.160 0.000 1.178 71 Y CA 2.554 60.508 58.100 -0.245 0.000 1.146 71 Y CB -0.313 37.819 38.460 -0.547 0.000 0.968 71 Y HN 0.330 nan 8.280 nan 0.000 0.504 72 R N 0.422 120.883 120.500 -0.064 0.000 2.148 72 R HA -0.183 4.157 4.340 -0.000 0.000 0.227 72 R C 2.285 178.540 176.300 -0.076 0.000 1.103 72 R CA 1.572 57.634 56.100 -0.063 0.000 0.983 72 R CB -0.290 30.057 30.300 0.078 0.000 0.874 72 R HN 0.688 nan 8.270 nan 0.000 0.451 73 E N 0.106 120.275 120.200 -0.051 0.000 2.072 73 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 73 E C 1.694 178.212 176.600 -0.137 0.000 0.982 73 E CA 0.852 57.240 56.400 -0.021 0.000 0.803 73 E CB -0.167 29.538 29.700 0.009 0.000 0.755 73 E HN 0.165 nan 8.360 nan 0.000 0.453 74 L N 0.943 122.055 121.223 -0.186 0.000 1.961 74 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 74 L C 2.634 179.359 176.870 -0.242 0.000 1.072 74 L CA 1.330 56.041 54.840 -0.215 0.000 0.749 74 L CB -0.987 40.947 42.059 -0.208 0.000 0.889 74 L HN 0.143 nan 8.230 nan 0.000 0.432 75 V N -0.403 119.321 119.914 -0.318 0.000 2.317 75 V HA -0.333 3.787 4.120 -0.000 0.000 0.251 75 V C 2.512 178.508 176.094 -0.163 0.000 1.065 75 V CA 1.818 63.958 62.300 -0.266 0.000 1.049 75 V CB -0.570 31.043 31.823 -0.350 0.000 0.651 75 V HN 0.377 nan 8.190 nan 0.000 0.450 76 L N -1.500 119.644 121.223 -0.131 0.000 2.093 76 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 76 L C 2.612 179.364 176.870 -0.197 0.000 1.085 76 L CA 1.160 55.969 54.840 -0.052 0.000 0.755 76 L CB -0.461 41.682 42.059 0.140 0.000 0.904 76 L HN 0.294 nan 8.230 nan 0.000 0.435 77 M N -0.193 119.213 119.600 -0.324 0.000 2.086 77 M HA -0.212 4.268 4.480 -0.000 0.000 0.261 77 M C 2.341 178.506 176.300 -0.225 0.000 1.067 77 M CA 1.684 56.748 55.300 -0.394 0.000 1.116 77 M CB -0.816 31.581 32.600 -0.339 0.000 1.348 77 M HN 0.069 nan 8.290 nan 0.000 0.407 78 K N 0.445 120.747 120.400 -0.163 0.000 2.026 78 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 78 K C 1.455 178.013 176.600 -0.070 0.000 1.048 78 K CA 1.651 57.875 56.287 -0.106 0.000 0.929 78 K CB -0.550 31.892 32.500 -0.096 0.000 0.713 78 K HN 0.425 nan 8.250 nan 0.000 0.439 79 C N 0.832 120.097 119.300 -0.058 0.000 2.454 79 C HA 0.366 4.826 4.460 -0.000 0.000 0.321 79 C C 0.753 175.763 174.990 0.034 0.000 1.299 79 C CA -0.969 58.042 59.018 -0.011 0.000 1.683 79 C CB -1.432 26.304 27.740 -0.006 0.000 1.772 79 C HN 0.218 nan 8.230 nan 0.000 0.596 80 V N 1.421 121.343 119.914 0.012 0.000 3.093 80 V HA 0.715 4.835 4.120 -0.000 0.000 0.320 80 V C -1.001 175.137 176.094 0.074 0.000 1.093 80 V CA -0.235 62.120 62.300 0.091 0.000 1.016 80 V CB 2.279 34.110 31.823 0.014 0.000 1.096 80 V HN 0.549 nan 8.190 nan 0.000 0.452 81 N N 1.832 120.590 118.700 0.098 0.000 5.824 81 N HA 0.325 5.065 4.740 -0.000 0.000 0.136 81 N C -1.659 173.825 175.510 -0.044 0.000 0.985 81 N CA -0.380 52.687 53.050 0.029 0.000 1.193 81 N CB 0.352 38.864 38.487 0.042 0.000 1.465 81 N HN 0.975 nan 8.380 nan 0.000 1.079 82 H N 1.722 120.676 119.070 -0.194 0.000 2.947 82 H HA 0.155 4.710 4.556 -0.000 0.000 0.273 82 H C -0.606 174.633 175.328 -0.148 0.000 1.283 82 H CA -0.386 55.506 56.048 -0.261 0.000 1.490 82 H CB 1.059 30.485 29.762 -0.560 0.000 1.935 82 H HN 0.632 nan 8.280 nan 0.000 0.501 83 K N 2.255 122.664 120.400 0.016 0.000 2.360 83 K HA -0.050 4.270 4.320 -0.000 0.000 0.201 83 K C 0.155 176.837 176.600 0.136 0.000 1.046 83 K CA 1.860 58.184 56.287 0.062 0.000 0.945 83 K CB 0.119 32.606 32.500 -0.022 0.000 0.750 83 K HN 0.470 nan 8.250 nan 0.000 0.464 84 N N -0.487 118.392 118.700 0.298 0.000 2.184 84 N HA 0.111 4.851 4.740 -0.000 0.000 0.206 84 N C -0.971 174.491 175.510 -0.080 0.000 1.151 84 N CA -0.265 52.781 53.050 -0.006 0.000 0.878 84 N CB 0.870 39.275 38.487 -0.137 0.000 1.014 84 N HN -0.025 nan 8.380 nan 0.000 0.512 85 I N 1.556 122.107 120.570 -0.032 0.000 2.389 85 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 85 I C 0.084 176.234 176.117 0.054 0.000 0.999 85 I CA -1.420 59.891 61.300 0.018 0.000 1.129 85 I CB 0.980 38.990 38.000 0.016 0.000 1.288 85 I HN -0.043 nan 8.210 nan 0.000 0.444 86 I N 5.194 125.811 120.570 0.079 0.000 3.055 86 I HA 0.104 4.274 4.170 -0.000 0.000 0.308 86 I C 0.926 177.029 176.117 -0.023 0.000 1.224 86 I CA 0.758 62.077 61.300 0.031 0.000 1.443 86 I CB 0.430 38.456 38.000 0.043 0.000 1.318 86 I HN 0.684 nan 8.210 nan 0.000 0.577 87 G N 6.673 115.452 108.800 -0.035 0.000 2.530 87 G HA2 0.510 4.470 3.960 -0.000 0.000 0.316 87 G HA3 0.510 4.470 3.960 -0.000 0.000 0.316 87 G C -1.233 173.628 174.900 -0.065 0.000 1.298 87 G CA -0.771 44.296 45.100 -0.055 0.000 0.948 87 G HN 0.616 nan 8.290 nan 0.000 0.486 88 L N 2.535 123.702 121.223 -0.093 0.000 2.513 88 L HA 0.241 4.580 4.340 -0.000 0.000 0.272 88 L C 0.996 177.843 176.870 -0.039 0.000 1.187 88 L CA 0.131 54.921 54.840 -0.083 0.000 0.895 88 L CB 0.807 42.802 42.059 -0.106 0.000 1.147 88 L HN 0.557 nan 8.230 nan 0.000 0.483 89 L N 4.525 125.737 121.223 -0.018 0.000 2.286 89 L HA 0.300 4.640 4.340 -0.000 0.000 0.203 89 L C 0.612 177.506 176.870 0.040 0.000 1.068 89 L CA 0.238 55.088 54.840 0.016 0.000 0.811 89 L CB 0.135 42.213 42.059 0.033 0.000 0.989 89 L HN 0.921 nan 8.230 nan 0.000 0.467 90 N N -1.507 117.216 118.700 0.039 0.000 3.322 90 N HA 0.323 5.063 4.740 -0.000 0.000 0.233 90 N C -1.821 173.717 175.510 0.047 0.000 1.399 90 N CA -0.366 52.730 53.050 0.077 0.000 0.894 90 N CB 2.067 40.663 38.487 0.183 0.000 1.440 90 N HN -0.153 nan 8.380 nan 0.000 0.503 91 V N -0.123 119.828 119.914 0.062 0.000 2.733 91 V HA 0.884 5.003 4.120 -0.000 0.000 0.306 91 V C -1.235 174.919 176.094 0.100 0.000 1.084 91 V CA -0.588 61.709 62.300 -0.006 0.000 0.905 91 V CB 0.896 32.693 31.823 -0.044 0.000 1.010 91 V HN 0.612 nan 8.190 nan 0.000 0.424 92 F N 1.204 121.193 119.950 0.065 0.000 2.626 92 F HA 0.924 5.451 4.527 -0.000 0.000 0.311 92 F C -0.599 175.219 175.800 0.030 0.000 1.088 92 F CA -0.903 57.126 58.000 0.049 0.000 0.949 92 F CB 1.682 40.736 39.000 0.089 0.000 1.322 92 F HN 0.663 nan 8.300 nan 0.000 0.461 93 T N 2.874 117.624 114.554 0.327 0.000 2.812 93 T HA 0.482 4.832 4.350 -0.000 0.000 0.282 93 T C -2.295 172.473 174.700 0.113 0.000 0.990 93 T CA -1.961 60.237 62.100 0.164 0.000 0.960 93 T CB 1.510 70.344 68.868 -0.057 0.000 0.948 93 T HN 0.622 nan 8.240 nan 0.000 0.438 94 P HA 0.177 nan 4.420 nan 0.000 0.258 94 P C -0.206 176.987 177.300 -0.178 0.000 1.403 94 P CA -0.012 62.809 63.100 -0.464 0.000 0.826 94 P CB 0.327 31.764 31.700 -0.438 0.000 1.414 95 Q N -0.772 119.034 119.800 0.009 0.000 2.445 95 Q HA 0.413 4.753 4.340 -0.000 0.000 0.281 95 Q C 0.860 176.944 176.000 0.140 0.000 1.101 95 Q CA -0.461 55.392 55.803 0.083 0.000 0.833 95 Q CB 2.050 30.848 28.738 0.100 0.000 1.416 95 Q HN -0.329 nan 8.270 nan 0.000 0.451 96 K N -0.608 119.869 120.400 0.128 0.000 2.214 96 K HA 0.340 4.660 4.320 -0.000 0.000 0.210 96 K C 0.294 176.963 176.600 0.115 0.000 1.036 96 K CA 0.367 56.732 56.287 0.130 0.000 0.958 96 K CB 0.382 32.946 32.500 0.106 0.000 0.973 96 K HN 0.409 nan 8.250 nan 0.000 0.466 97 S N -0.381 115.351 115.700 0.054 0.000 2.681 97 S HA 0.226 4.695 4.470 -0.000 0.000 0.299 97 S C 0.670 175.174 174.600 -0.161 0.000 1.113 97 S CA -0.611 57.583 58.200 -0.010 0.000 1.013 97 S CB 0.833 64.034 63.200 0.003 0.000 1.076 97 S HN 0.244 nan 8.310 nan 0.000 0.534 98 L N 2.748 123.780 121.223 -0.319 0.000 2.450 98 L HA -0.015 4.325 4.340 -0.000 0.000 0.225 98 L C 1.918 178.696 176.870 -0.152 0.000 1.145 98 L CA 1.946 56.506 54.840 -0.468 0.000 0.801 98 L CB -0.887 40.960 42.059 -0.354 0.000 0.924 98 L HN 0.907 nan 8.230 nan 0.000 0.447 99 E N -0.075 120.083 120.200 -0.069 0.000 2.004 99 E HA -0.228 4.121 4.350 -0.000 0.000 0.192 99 E C 1.743 178.377 176.600 0.057 0.000 0.987 99 E CA 1.279 57.676 56.400 -0.005 0.000 0.822 99 E CB -0.258 29.445 29.700 0.006 0.000 0.779 99 E HN 0.640 nan 8.360 nan 0.000 0.458 100 E N 0.212 120.455 120.200 0.071 0.000 2.393 100 E HA -0.164 4.186 4.350 -0.000 0.000 0.201 100 E C 0.366 177.103 176.600 0.228 0.000 1.025 100 E CA -0.120 56.352 56.400 0.119 0.000 0.856 100 E CB -0.340 29.418 29.700 0.095 0.000 0.771 100 E HN 0.169 nan 8.360 nan 0.000 0.526 101 F N 1.704 121.675 119.950 0.035 0.000 2.580 101 F HA -0.121 4.405 4.527 -0.000 0.000 0.398 101 F C 0.904 176.892 175.800 0.314 0.000 1.023 101 F CA 0.903 58.985 58.000 0.138 0.000 1.188 101 F CB 0.289 39.291 39.000 0.003 0.000 1.005 101 F HN -0.064 nan 8.300 nan 0.000 0.546 102 Q N 2.656 122.944 119.800 0.814 0.000 1.682 102 Q HA 0.121 4.461 4.340 -0.000 0.000 0.162 102 Q C -1.794 174.229 176.000 0.038 0.000 0.798 102 Q CA -0.068 55.917 55.803 0.305 0.000 0.797 102 Q CB 0.266 29.111 28.738 0.178 0.000 1.232 102 Q HN 0.656 nan 8.270 nan 0.000 0.369 103 D N 0.349 120.944 120.400 0.325 0.000 2.804 103 D HA 0.246 4.886 4.640 -0.000 0.000 0.209 103 D C -1.200 175.284 176.300 0.307 0.000 1.314 103 D CA -0.224 53.864 54.000 0.146 0.000 0.894 103 D CB 2.414 43.316 40.800 0.170 0.000 1.615 103 D HN -0.068 nan 8.370 nan 0.000 0.571 104 V N 2.913 122.891 119.914 0.107 0.000 2.376 104 V HA 0.320 4.440 4.120 -0.000 0.000 0.287 104 V C -0.756 175.237 176.094 -0.169 0.000 1.015 104 V CA -0.632 61.725 62.300 0.094 0.000 0.834 104 V CB 0.679 32.594 31.823 0.154 0.000 1.001 104 V HN 0.373 nan 8.190 nan 0.000 0.428 105 Y N 4.606 124.598 120.300 -0.514 0.000 2.374 105 Y HA 0.661 5.210 4.550 -0.000 0.000 0.322 105 Y C 0.208 175.735 175.900 -0.622 0.000 1.275 105 Y CA -1.313 56.359 58.100 -0.715 0.000 1.307 105 Y CB 1.180 38.819 38.460 -1.369 0.000 1.282 105 Y HN 0.307 nan 8.280 nan 0.000 0.509 106 I N 1.922 122.318 120.570 -0.290 0.000 2.569 106 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 106 I C -0.751 175.289 176.117 -0.128 0.000 1.088 106 I CA -0.877 60.307 61.300 -0.192 0.000 1.047 106 I CB 1.531 39.442 38.000 -0.149 0.000 1.237 106 I HN 0.261 nan 8.210 nan 0.000 0.421 107 V N 6.960 126.822 119.914 -0.088 0.000 2.973 107 V HA 0.761 4.881 4.120 -0.000 0.000 0.314 107 V C 0.042 176.108 176.094 -0.046 0.000 1.066 107 V CA -0.597 61.657 62.300 -0.077 0.000 1.021 107 V CB 1.861 33.675 31.823 -0.016 0.000 1.076 107 V HN 0.861 nan 8.190 nan 0.000 0.462 108 M N 0.710 120.290 119.600 -0.033 0.000 2.689 108 M HA 0.361 4.841 4.480 -0.000 0.000 0.274 108 M C -0.844 175.457 176.300 0.002 0.000 0.962 108 M CA -0.691 54.599 55.300 -0.016 0.000 0.838 108 M CB 1.347 33.929 32.600 -0.029 0.000 1.784 108 M HN 0.753 nan 8.290 nan 0.000 0.568 109 E N 2.791 122.998 120.200 0.012 0.000 2.729 109 E HA 0.165 4.515 4.350 -0.000 0.000 0.246 109 E C -1.109 175.503 176.600 0.019 0.000 0.984 109 E CA -0.276 56.138 56.400 0.023 0.000 0.951 109 E CB 0.709 30.421 29.700 0.019 0.000 0.914 109 E HN 0.667 nan 8.360 nan 0.000 0.509 110 L N 4.961 126.201 121.223 0.028 0.000 2.313 110 L HA 0.131 4.471 4.340 -0.000 0.000 0.282 110 L C 0.060 176.940 176.870 0.017 0.000 1.092 110 L CA -0.101 54.752 54.840 0.023 0.000 0.831 110 L CB 0.709 42.788 42.059 0.033 0.000 1.159 110 L HN 0.639 nan 8.230 nan 0.000 0.442 111 M N 2.395 121.999 119.600 0.007 0.000 2.116 111 M HA 0.179 4.659 4.480 -0.000 0.000 0.235 111 M C 0.747 177.046 176.300 -0.002 0.000 1.193 111 M CA -0.155 55.145 55.300 -0.000 0.000 0.959 111 M CB 0.186 32.781 32.600 -0.009 0.000 1.313 111 M HN 0.476 nan 8.290 nan 0.000 0.530 112 D N 0.072 120.467 120.400 -0.009 0.000 2.347 112 D HA 0.420 5.060 4.640 -0.000 0.000 0.213 112 D C -0.062 176.231 176.300 -0.012 0.000 0.985 112 D CA 0.542 54.536 54.000 -0.010 0.000 0.879 112 D CB 0.409 41.201 40.800 -0.013 0.000 0.919 112 D HN 0.568 nan 8.370 nan 0.000 0.526 113 A N 0.331 123.142 122.820 -0.015 0.000 2.529 113 A HA 0.296 4.616 4.320 -0.000 0.000 0.300 113 A C -1.472 176.098 177.584 -0.023 0.000 0.942 113 A CA -0.973 51.054 52.037 -0.016 0.000 0.614 113 A CB 0.159 19.149 19.000 -0.016 0.000 1.367 113 A HN 0.074 nan 8.150 nan 0.000 0.443 114 N N 1.123 119.808 118.700 -0.025 0.000 2.473 114 N HA 0.385 5.125 4.740 -0.000 0.000 0.291 114 N C 1.028 176.513 175.510 -0.042 0.000 1.083 114 N CA -0.411 52.618 53.050 -0.035 0.000 0.951 114 N CB 1.581 40.048 38.487 -0.033 0.000 1.164 114 N HN 0.825 nan 8.380 nan 0.000 0.480 115 L N 0.655 121.843 121.223 -0.057 0.000 2.151 115 L HA -0.286 4.054 4.340 -0.000 0.000 0.219 115 L C 1.875 178.714 176.870 -0.051 0.000 1.083 115 L CA 1.466 56.268 54.840 -0.063 0.000 0.782 115 L CB -0.225 41.780 42.059 -0.090 0.000 0.891 115 L HN 0.757 nan 8.230 nan 0.000 0.439 116 C N -0.124 119.145 119.300 -0.051 0.000 2.484 116 C HA -0.111 4.349 4.460 -0.000 0.000 0.305 116 C C 2.153 177.131 174.990 -0.020 0.000 1.506 116 C CA 1.092 60.089 59.018 -0.035 0.000 1.627 116 C CB -1.190 26.529 27.740 -0.035 0.000 1.530 116 C HN 0.634 nan 8.230 nan 0.000 0.609 117 Q N -0.773 119.015 119.800 -0.020 0.000 2.619 117 Q HA 0.077 4.417 4.340 -0.000 0.000 0.230 117 Q C 1.999 177.997 176.000 -0.004 0.000 0.871 117 Q CA 1.540 57.336 55.803 -0.011 0.000 0.934 117 Q CB -0.494 28.235 28.738 -0.015 0.000 1.183 117 Q HN 0.317 nan 8.270 nan 0.000 0.631 118 V N 0.424 120.332 119.914 -0.010 0.000 2.809 118 V HA -0.069 4.051 4.120 -0.000 0.000 0.256 118 V C 1.815 177.917 176.094 0.013 0.000 1.080 118 V CA 1.195 63.494 62.300 -0.002 0.000 1.102 118 V CB -0.390 31.423 31.823 -0.017 0.000 0.705 118 V HN 0.417 nan 8.190 nan 0.000 0.475 119 I N 0.570 121.140 120.570 0.000 0.000 2.185 119 I HA -0.247 3.922 4.170 -0.000 0.000 0.246 119 I C 2.283 178.457 176.117 0.095 0.000 1.088 119 I CA 1.802 63.107 61.300 0.008 0.000 1.347 119 I CB -0.391 37.608 38.000 -0.002 0.000 1.041 119 I HN 0.380 nan 8.210 nan 0.000 0.415 120 Q N -0.299 119.547 119.800 0.076 0.000 2.247 120 Q HA 0.218 4.558 4.340 -0.000 0.000 0.205 120 Q C 0.008 176.040 176.000 0.054 0.000 0.896 120 Q CA 0.282 56.134 55.803 0.082 0.000 0.950 120 Q CB 0.128 28.881 28.738 0.024 0.000 1.054 120 Q HN 0.458 nan 8.270 nan 0.000 0.482 121 M N -0.173 119.477 119.600 0.085 0.000 2.644 121 M HA 0.281 4.761 4.480 -0.000 0.000 0.316 121 M C 0.056 176.429 176.300 0.122 0.000 1.200 121 M CA -0.472 54.863 55.300 0.059 0.000 0.944 121 M CB 1.989 34.609 32.600 0.033 0.000 1.691 121 M HN -0.118 nan 8.290 nan 0.000 0.471 122 E N 2.582 122.828 120.200 0.075 0.000 2.079 122 E HA 0.339 4.689 4.350 -0.000 0.000 0.252 122 E C -0.622 176.015 176.600 0.061 0.000 0.992 122 E CA -0.258 56.200 56.400 0.096 0.000 0.829 122 E CB 0.423 30.153 29.700 0.049 0.000 1.158 122 E HN 0.573 nan 8.360 nan 0.000 0.435 123 L N 2.160 123.415 121.223 0.054 0.000 2.294 123 L HA -0.035 4.305 4.340 -0.000 0.000 0.203 123 L C 0.778 177.668 176.870 0.033 0.000 1.150 123 L CA 0.776 55.638 54.840 0.036 0.000 0.847 123 L CB 0.223 42.300 42.059 0.029 0.000 1.231 123 L HN 0.631 nan 8.230 nan 0.000 0.568 124 D N -2.560 117.865 120.400 0.042 0.000 3.629 124 D HA 0.144 4.784 4.640 -0.000 0.000 0.306 124 D C 0.260 176.660 176.300 0.166 0.000 1.431 124 D CA -0.396 53.645 54.000 0.067 0.000 0.748 124 D CB 0.071 40.919 40.800 0.080 0.000 1.315 124 D HN 0.647 nan 8.370 nan 0.000 0.667 125 H N 1.538 120.704 119.070 0.161 0.000 1.453 125 H HA -0.276 4.280 4.556 -0.000 0.000 0.090 125 H C 1.509 176.931 175.328 0.156 0.000 0.625 125 H CA 1.819 57.976 56.048 0.181 0.000 1.901 125 H CB -1.326 28.511 29.762 0.125 0.000 2.257 125 H HN 0.304 nan 8.280 nan 0.000 0.961 126 E N 1.365 121.764 120.200 0.332 0.000 2.571 126 E HA -0.387 3.963 4.350 -0.000 0.000 0.249 126 E C 2.137 178.894 176.600 0.262 0.000 1.061 126 E CA 2.718 59.348 56.400 0.384 0.000 1.264 126 E CB -0.423 29.405 29.700 0.213 0.000 1.145 126 E HN 0.473 nan 8.360 nan 0.000 0.484 127 R N 0.152 120.742 120.500 0.151 0.000 2.109 127 R HA -0.159 4.181 4.340 -0.000 0.000 0.227 127 R C 2.621 179.005 176.300 0.140 0.000 1.132 127 R CA 1.881 58.043 56.100 0.103 0.000 0.907 127 R CB -0.608 29.731 30.300 0.066 0.000 0.825 127 R HN 0.288 nan 8.270 nan 0.000 0.432 128 M N 0.785 120.471 119.600 0.142 0.000 2.226 128 M HA -0.300 4.179 4.480 -0.000 0.000 0.257 128 M C 2.427 178.885 176.300 0.264 0.000 1.070 128 M CA 2.327 57.724 55.300 0.162 0.000 1.087 128 M CB -0.360 32.343 32.600 0.171 0.000 1.278 128 M HN 0.239 nan 8.290 nan 0.000 0.426 129 S N -0.873 115.022 115.700 0.325 0.000 2.409 129 S HA -0.258 4.212 4.470 -0.000 0.000 0.237 129 S C 1.739 176.762 174.600 0.705 0.000 1.060 129 S CA 1.997 60.399 58.200 0.336 0.000 1.052 129 S CB -0.620 62.692 63.200 0.186 0.000 0.871 129 S HN 0.694 nan 8.310 nan 0.000 0.465 130 Y N 1.262 121.744 120.300 0.304 0.000 2.269 130 Y HA 0.191 4.741 4.550 -0.000 0.000 0.294 130 Y C 1.843 177.791 175.900 0.080 0.000 1.120 130 Y CA 0.971 59.002 58.100 -0.114 0.000 1.159 130 Y CB -0.858 37.156 38.460 -0.744 0.000 1.024 130 Y HN 0.255 nan 8.280 nan 0.000 0.532 131 L N -0.707 120.493 121.223 -0.039 0.000 1.989 131 L HA -0.273 4.066 4.340 -0.000 0.000 0.211 131 L C 2.481 179.343 176.870 -0.013 0.000 1.071 131 L CA 0.947 55.695 54.840 -0.153 0.000 0.749 131 L CB -1.004 41.001 42.059 -0.091 0.000 0.890 131 L HN 0.163 nan 8.230 nan 0.000 0.431 132 L N -0.851 120.446 121.223 0.123 0.000 1.978 132 L HA -0.326 4.014 4.340 -0.000 0.000 0.218 132 L C 2.592 179.575 176.870 0.189 0.000 1.075 132 L CA 2.230 57.164 54.840 0.156 0.000 0.767 132 L CB -1.649 40.562 42.059 0.255 0.000 0.890 132 L HN 0.327 nan 8.230 nan 0.000 0.434 133 Y N 0.969 121.408 120.300 0.231 0.000 2.040 133 Y HA -0.337 4.213 4.550 -0.000 0.000 0.275 133 Y C 2.832 178.837 175.900 0.174 0.000 1.171 133 Y CA 2.162 60.443 58.100 0.302 0.000 1.123 133 Y CB -0.638 38.194 38.460 0.619 0.000 0.963 133 Y HN 0.292 nan 8.280 nan 0.000 0.493 134 Q N -0.317 119.370 119.800 -0.189 0.000 1.975 134 Q HA -0.290 4.050 4.340 -0.000 0.000 0.205 134 Q C 2.573 178.418 176.000 -0.259 0.000 0.990 134 Q CA 2.165 57.756 55.803 -0.353 0.000 0.845 134 Q CB -0.424 28.108 28.738 -0.344 0.000 0.913 134 Q HN 0.654 nan 8.270 nan 0.000 0.420 135 M N 0.588 120.086 119.600 -0.170 0.000 2.113 135 M HA -0.280 4.200 4.480 -0.000 0.000 0.255 135 M C 2.082 178.296 176.300 -0.144 0.000 1.073 135 M CA 1.657 56.871 55.300 -0.144 0.000 1.091 135 M CB -0.195 32.347 32.600 -0.096 0.000 1.309 135 M HN 0.252 nan 8.290 nan 0.000 0.407 136 L N -0.454 120.715 121.223 -0.091 0.000 2.013 136 L HA -0.343 3.997 4.340 -0.000 0.000 0.212 136 L C 2.589 179.384 176.870 -0.124 0.000 1.073 136 L CA 1.773 56.579 54.840 -0.056 0.000 0.753 136 L CB -0.696 41.394 42.059 0.052 0.000 0.890 136 L HN 0.546 nan 8.230 nan 0.000 0.432 137 C N -0.456 118.709 119.300 -0.225 0.000 2.413 137 C HA -0.140 4.319 4.460 -0.000 0.000 0.276 137 C C 2.867 177.663 174.990 -0.325 0.000 1.236 137 C CA 0.741 59.620 59.018 -0.231 0.000 1.735 137 C CB -1.711 25.837 27.740 -0.321 0.000 2.031 137 C HN 0.737 nan 8.230 nan 0.000 0.474 138 G N 1.964 110.529 108.800 -0.391 0.000 2.587 138 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 138 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 138 G C 1.284 176.010 174.900 -0.290 0.000 1.240 138 G CA 1.547 46.390 45.100 -0.428 0.000 0.794 138 G HN 0.414 nan 8.290 nan 0.000 0.580 139 I N 1.603 122.012 120.570 -0.269 0.000 2.094 139 I HA -0.315 3.854 4.170 -0.000 0.000 0.236 139 I C 2.479 178.275 176.117 -0.533 0.000 1.016 139 I CA 2.325 63.376 61.300 -0.415 0.000 1.294 139 I CB -1.683 36.061 38.000 -0.427 0.000 1.006 139 I HN 0.238 nan 8.210 nan 0.000 0.397 140 K N 0.727 120.904 120.400 -0.371 0.000 2.169 140 K HA -0.334 3.985 4.320 -0.000 0.000 0.213 140 K C 2.070 178.651 176.600 -0.032 0.000 1.050 140 K CA 2.332 58.533 56.287 -0.143 0.000 0.935 140 K CB -0.923 31.584 32.500 0.011 0.000 0.722 140 K HN 0.596 nan 8.250 nan 0.000 0.468 141 H N -0.217 118.765 119.070 -0.145 0.000 2.446 141 H HA -0.109 4.447 4.556 -0.000 0.000 0.296 141 H C 1.770 177.094 175.328 -0.007 0.000 1.047 141 H CA 2.532 58.556 56.048 -0.040 0.000 1.156 141 H CB -0.564 29.150 29.762 -0.080 0.000 1.405 141 H HN 0.105 nan 8.280 nan 0.000 0.588 142 L N 0.385 121.632 121.223 0.040 0.000 2.054 142 L HA -0.326 4.014 4.340 -0.000 0.000 0.220 142 L C 2.453 179.380 176.870 0.094 0.000 1.081 142 L CA 2.303 57.160 54.840 0.029 0.000 0.780 142 L CB -1.895 40.186 42.059 0.036 0.000 0.893 142 L HN 0.604 nan 8.230 nan 0.000 0.438 143 H N -0.096 118.970 119.070 -0.007 0.000 2.267 143 H HA -0.136 4.420 4.556 -0.000 0.000 0.297 143 H C 2.253 177.571 175.328 -0.017 0.000 1.080 143 H CA 1.341 57.384 56.048 -0.009 0.000 1.278 143 H CB -0.046 29.724 29.762 0.013 0.000 1.365 143 H HN 0.469 nan 8.280 nan 0.000 0.489 144 S N 0.334 116.108 115.700 0.123 0.000 2.626 144 S HA 0.005 4.475 4.470 -0.000 0.000 0.245 144 S C 1.427 176.025 174.600 -0.003 0.000 0.973 144 S CA 0.633 58.863 58.200 0.051 0.000 0.959 144 S CB 0.025 63.249 63.200 0.041 0.000 0.762 144 S HN 0.490 nan 8.310 nan 0.000 0.539 145 A N -0.012 122.800 122.820 -0.012 0.000 2.630 145 A HA 0.685 5.005 4.320 -0.000 0.000 0.287 145 A C 0.949 178.531 177.584 -0.004 0.000 1.040 145 A CA -0.044 51.976 52.037 -0.029 0.000 0.971 145 A CB -0.337 18.617 19.000 -0.077 0.000 1.241 145 A HN 1.511 nan 8.150 nan 0.000 0.558 146 G N 0.395 109.202 108.800 0.011 0.000 2.438 146 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.272 146 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.272 146 G C -0.407 174.493 174.900 0.000 0.000 0.991 146 G CA 0.662 45.761 45.100 -0.003 0.000 1.348 146 G HN 0.779 nan 8.290 nan 0.000 0.483 147 I N 0.768 121.352 120.570 0.024 0.000 2.842 147 I HA 0.495 4.665 4.170 -0.000 0.000 0.297 147 I C -0.068 176.089 176.117 0.067 0.000 1.380 147 I CA -1.177 60.139 61.300 0.026 0.000 1.018 147 I CB 2.312 40.335 38.000 0.037 0.000 1.311 147 I HN 0.197 nan 8.210 nan 0.000 0.439 148 I N 3.556 124.126 120.570 -0.000 0.000 2.545 148 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 148 I C 0.654 176.781 176.117 0.017 0.000 1.040 148 I CA -0.677 60.636 61.300 0.022 0.000 1.068 148 I CB 2.005 39.943 38.000 -0.104 0.000 1.251 148 I HN 0.619 nan 8.210 nan 0.000 0.424 149 H N 6.400 125.462 119.070 -0.013 0.000 2.465 149 H HA 0.047 4.603 4.556 -0.000 0.000 0.289 149 H C 0.911 176.227 175.328 -0.019 0.000 1.022 149 H CA 1.017 57.007 56.048 -0.097 0.000 1.340 149 H CB 0.505 30.183 29.762 -0.140 0.000 1.437 149 H HN 0.671 nan 8.280 nan 0.000 0.539 150 R N 0.882 121.523 120.500 0.236 0.000 3.569 150 R HA -0.204 4.136 4.340 -0.000 0.000 0.260 150 R C -0.515 175.929 176.300 0.240 0.000 1.078 150 R CA 1.398 57.631 56.100 0.221 0.000 0.716 150 R CB -2.105 28.322 30.300 0.212 0.000 1.088 150 R HN 0.357 nan 8.270 nan 0.000 0.473 151 D N -0.259 120.295 120.400 0.257 0.000 2.672 151 D HA 0.115 4.754 4.640 -0.000 0.000 0.321 151 D C -0.183 176.078 176.300 -0.066 0.000 1.496 151 D CA -0.325 53.784 54.000 0.181 0.000 0.901 151 D CB 0.207 41.167 40.800 0.268 0.000 1.441 151 D HN 0.260 nan 8.370 nan 0.000 0.423 152 L N 2.669 123.758 121.223 -0.224 0.000 2.562 152 L HA 0.130 4.470 4.340 -0.000 0.000 0.271 152 L C 0.403 177.118 176.870 -0.259 0.000 1.167 152 L CA 0.839 55.450 54.840 -0.382 0.000 0.917 152 L CB 0.190 42.074 42.059 -0.293 0.000 1.187 152 L HN 0.025 nan 8.230 nan 0.000 0.482 153 K N 3.432 123.632 120.400 -0.333 0.000 2.562 153 K HA 0.374 4.693 4.320 -0.000 0.000 0.267 153 K C -2.576 173.768 176.600 -0.427 0.000 0.938 153 K CA -1.539 54.413 56.287 -0.559 0.000 0.840 153 K CB 1.966 34.193 32.500 -0.456 0.000 1.390 153 K HN -0.025 nan 8.250 nan 0.000 0.428 154 P HA -0.323 nan 4.420 nan 0.000 0.219 154 P C 0.881 178.086 177.300 -0.159 0.000 1.153 154 P CA 1.733 64.680 63.100 -0.255 0.000 0.865 154 P CB 0.079 31.657 31.700 -0.203 0.000 0.788 155 S N -0.082 115.534 115.700 -0.140 0.000 2.359 155 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 155 S C 1.469 176.032 174.600 -0.061 0.000 1.035 155 S CA 1.177 59.335 58.200 -0.071 0.000 1.018 155 S CB -0.829 62.349 63.200 -0.036 0.000 0.876 155 S HN 0.241 nan 8.310 nan 0.000 0.448 156 N N 1.263 119.914 118.700 -0.081 0.000 2.484 156 N HA 0.236 4.976 4.740 -0.000 0.000 0.245 156 N C -0.996 174.466 175.510 -0.080 0.000 1.184 156 N CA 0.255 53.272 53.050 -0.054 0.000 0.884 156 N CB 0.106 38.571 38.487 -0.038 0.000 1.182 156 N HN 0.213 nan 8.380 nan 0.000 0.493 157 I N 1.438 121.956 120.570 -0.087 0.000 2.503 157 I HA 0.163 4.332 4.170 -0.000 0.000 0.282 157 I C -0.245 175.831 176.117 -0.068 0.000 1.059 157 I CA -1.052 60.194 61.300 -0.091 0.000 1.081 157 I CB 1.519 39.442 38.000 -0.127 0.000 1.210 157 I HN -0.257 nan 8.210 nan 0.000 0.450 158 V N 6.445 126.329 119.914 -0.050 0.000 2.612 158 V HA 0.885 5.004 4.120 -0.000 0.000 0.301 158 V C 0.215 176.278 176.094 -0.052 0.000 1.046 158 V CA -0.452 61.823 62.300 -0.041 0.000 0.946 158 V CB 1.568 33.377 31.823 -0.022 0.000 1.003 158 V HN 0.443 nan 8.190 nan 0.000 0.459 159 V N 0.769 120.654 119.914 -0.049 0.000 4.247 159 V HA 0.733 4.853 4.120 -0.000 0.000 0.284 159 V C 0.260 176.329 176.094 -0.042 0.000 1.349 159 V CA -0.349 61.917 62.300 -0.058 0.000 0.885 159 V CB 1.274 33.062 31.823 -0.059 0.000 1.296 159 V HN 1.088 nan 8.190 nan 0.000 0.458 160 K N -0.814 119.562 120.400 -0.040 0.000 3.520 160 K HA 0.235 4.554 4.320 -0.000 0.000 0.163 160 K C 0.314 176.901 176.600 -0.021 0.000 1.113 160 K CA 0.725 56.996 56.287 -0.026 0.000 0.736 160 K CB 0.126 32.611 32.500 -0.024 0.000 0.884 160 K HN 1.160 nan 8.250 nan 0.000 0.492 161 S N 1.192 116.880 115.700 -0.021 0.000 2.967 161 S HA -0.195 4.275 4.470 -0.000 0.000 0.297 161 S C -0.099 174.493 174.600 -0.013 0.000 1.312 161 S CA 2.344 60.535 58.200 -0.015 0.000 1.163 161 S CB -0.743 62.451 63.200 -0.011 0.000 1.377 161 S HN 0.804 nan 8.310 nan 0.000 0.724 162 D N -1.194 119.197 120.400 -0.015 0.000 2.997 162 D HA 0.327 4.966 4.640 -0.000 0.000 0.362 162 D C 0.514 176.811 176.300 -0.005 0.000 1.298 162 D CA 0.203 54.200 54.000 -0.005 0.000 0.756 162 D CB -0.884 39.916 40.800 0.001 0.000 1.216 162 D HN 0.260 nan 8.370 nan 0.000 0.496 163 C N 0.365 119.649 119.300 -0.027 0.000 4.085 163 C HA -0.175 4.285 4.460 -0.000 0.000 0.292 163 C C 0.797 175.663 174.990 -0.206 0.000 1.517 163 C CA 1.494 60.464 59.018 -0.081 0.000 2.072 163 C CB -2.836 24.919 27.740 0.025 0.000 1.308 163 C HN 0.591 nan 8.230 nan 0.000 0.788 164 T N 0.550 115.027 114.554 -0.129 0.000 2.889 164 T HA 0.559 4.908 4.350 -0.000 0.000 0.291 164 T C -0.220 174.384 174.700 -0.161 0.000 0.995 164 T CA -0.093 61.919 62.100 -0.146 0.000 1.092 164 T CB 1.715 70.546 68.868 -0.061 0.000 0.954 164 T HN 0.506 nan 8.240 nan 0.000 0.506 165 L N 2.062 123.172 121.223 -0.188 0.000 2.393 165 L HA 0.723 5.062 4.340 -0.000 0.000 0.260 165 L C -1.391 175.413 176.870 -0.110 0.000 1.002 165 L CA -0.830 53.919 54.840 -0.152 0.000 0.818 165 L CB 1.911 43.852 42.059 -0.197 0.000 1.369 165 L HN 0.530 nan 8.230 nan 0.000 0.412 166 K N 4.758 125.109 120.400 -0.081 0.000 2.550 166 K HA 0.499 4.818 4.320 -0.000 0.000 0.252 166 K C -1.399 175.181 176.600 -0.033 0.000 0.943 166 K CA -0.634 55.624 56.287 -0.049 0.000 0.806 166 K CB 2.553 35.043 32.500 -0.017 0.000 1.289 166 K HN 0.493 nan 8.250 nan 0.000 0.435 167 I N 4.559 125.118 120.570 -0.018 0.000 2.581 167 I HA 0.344 4.513 4.170 -0.000 0.000 0.288 167 I C 0.136 176.341 176.117 0.147 0.000 1.047 167 I CA -0.676 60.630 61.300 0.009 0.000 1.374 167 I CB 0.481 38.468 38.000 -0.021 0.000 1.423 167 I HN 0.403 nan 8.210 nan 0.000 0.549 168 L N 2.093 123.423 121.223 0.178 0.000 2.359 168 L HA 0.725 5.064 4.340 -0.000 0.000 0.256 168 L C -0.917 176.170 176.870 0.361 0.000 1.026 168 L CA -1.000 54.009 54.840 0.281 0.000 0.828 168 L CB 2.016 44.158 42.059 0.138 0.000 1.406 168 L HN 0.670 nan 8.230 nan 0.000 0.413 169 D N 0.485 121.136 120.400 0.418 0.000 8.877 169 D HA -0.175 4.465 4.640 -0.000 0.000 0.270 169 D C -1.352 175.175 176.300 0.379 0.000 2.474 169 D CA 0.348 54.564 54.000 0.360 0.000 2.317 169 D CB -0.132 40.799 40.800 0.217 0.000 0.943 169 D HN 0.624 nan 8.370 nan 0.000 0.652 170 F N 1.900 121.789 119.950 -0.101 0.000 2.781 170 F HA 0.319 4.845 4.527 -0.000 0.000 0.322 170 F C 2.296 178.036 175.800 -0.100 0.000 1.108 170 F CA 0.266 58.153 58.000 -0.189 0.000 1.179 170 F CB 0.259 39.166 39.000 -0.156 0.000 1.072 170 F HN 0.447 nan 8.300 nan 0.000 0.545 171 G N 1.616 110.493 108.800 0.128 0.000 2.657 171 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.224 171 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.224 171 G C 1.423 176.369 174.900 0.077 0.000 1.086 171 G CA 1.889 47.036 45.100 0.079 0.000 0.730 171 G HN 0.501 nan 8.290 nan 0.000 0.602 172 L N -3.824 117.437 121.223 0.063 0.000 3.076 172 L HA 0.726 5.066 4.340 -0.000 0.000 0.271 172 L C 1.251 178.150 176.870 0.048 0.000 1.152 172 L CA 0.100 54.986 54.840 0.077 0.000 0.996 172 L CB -0.214 41.906 42.059 0.101 0.000 1.453 172 L HN 0.059 nan 8.230 nan 0.000 0.571 173 A N 2.220 125.012 122.820 -0.046 0.000 2.536 173 A HA 0.451 4.771 4.320 -0.000 0.000 0.234 173 A C 0.448 178.025 177.584 -0.011 0.000 1.076 173 A CA 1.077 53.049 52.037 -0.110 0.000 0.769 173 A CB 0.046 18.812 19.000 -0.389 0.000 1.020 173 A HN 0.821 nan 8.150 nan 0.000 0.508 174 R N -1.476 119.016 120.500 -0.012 0.000 3.221 174 R HA 0.565 4.905 4.340 -0.000 0.000 0.274 174 R C -0.742 175.541 176.300 -0.028 0.000 0.909 174 R CA -0.003 56.105 56.100 0.014 0.000 0.803 174 R CB -0.030 30.305 30.300 0.059 0.000 1.513 174 R HN 0.822 nan 8.270 nan 0.000 0.491 175 T N -1.599 112.939 114.554 -0.026 0.000 2.908 175 T HA 0.915 5.265 4.350 -0.000 0.000 0.290 175 T C -0.914 173.737 174.700 -0.081 0.000 1.034 175 T CA 0.231 62.279 62.100 -0.085 0.000 1.010 175 T CB 1.644 70.481 68.868 -0.050 0.000 1.068 175 T HN 0.958 nan 8.240 nan 0.000 0.481 176 A N 1.516 124.240 122.820 -0.159 0.000 4.616 176 A HA 0.887 5.207 4.320 -0.000 0.000 0.148 176 A C 0.707 178.264 177.584 -0.045 0.000 0.866 176 A CA 0.498 52.501 52.037 -0.056 0.000 1.392 176 A CB -0.182 18.881 19.000 0.105 0.000 2.279 176 A HN 1.770 nan 8.150 nan 0.000 1.006 177 G N -1.873 106.974 108.800 0.079 0.000 3.768 177 G HA2 0.242 4.202 3.960 -0.000 0.000 0.214 177 G HA3 0.242 4.202 3.960 -0.000 0.000 0.214 177 G C 0.318 175.299 174.900 0.134 0.000 1.058 177 G CA 1.226 46.379 45.100 0.089 0.000 0.890 177 G HN 1.960 nan 8.290 nan 0.000 0.393 178 T N -0.143 114.462 114.554 0.086 0.000 3.154 178 T HA 0.755 5.105 4.350 -0.000 0.000 0.381 178 T C -0.487 174.159 174.700 -0.090 0.000 1.368 178 T CA 0.167 62.270 62.100 0.006 0.000 1.155 178 T CB 1.318 70.175 68.868 -0.017 0.000 1.120 178 T HN 0.691 nan 8.240 nan 0.000 0.570 179 S N 1.152 116.751 115.700 -0.169 0.000 2.578 179 S HA 0.634 5.104 4.470 -0.000 0.000 0.272 179 S C -0.600 173.684 174.600 -0.527 0.000 1.145 179 S CA -0.947 56.959 58.200 -0.491 0.000 0.835 179 S CB 0.887 63.895 63.200 -0.320 0.000 1.104 179 S HN 0.531 nan 8.310 nan 0.000 0.458 180 F N 0.343 120.179 119.950 -0.190 0.000 2.393 180 F HA 0.842 5.369 4.527 -0.000 0.000 0.205 180 F C 1.228 176.899 175.800 -0.216 0.000 1.104 180 F CA -0.111 57.769 58.000 -0.199 0.000 1.070 180 F CB -0.360 38.576 39.000 -0.107 0.000 1.368 180 F HN 0.654 nan 8.300 nan 0.000 0.607 181 M N -1.881 118.055 119.600 0.560 0.000 1.345 181 M HA 0.124 4.604 4.480 -0.000 0.000 0.169 181 M C 0.436 176.851 176.300 0.192 0.000 0.999 181 M CA 1.061 56.516 55.300 0.259 0.000 0.587 181 M CB -0.527 32.131 32.600 0.097 0.000 1.681 181 M HN 0.376 nan 8.290 nan 0.000 0.648 182 M N 1.324 120.953 119.600 0.047 0.000 2.797 182 M HA -0.186 4.294 4.480 -0.000 0.000 0.171 182 M C -0.134 176.163 176.300 -0.005 0.000 0.647 182 M CA 2.580 57.845 55.300 -0.058 0.000 0.598 182 M CB -2.127 30.326 32.600 -0.244 0.000 2.180 182 M HN 0.879 nan 8.290 nan 0.000 0.429 183 E N -0.712 119.514 120.200 0.043 0.000 3.918 183 E HA 0.395 4.745 4.350 -0.000 0.000 0.183 183 E C -1.850 174.781 176.600 0.051 0.000 1.021 183 E CA -0.021 56.400 56.400 0.035 0.000 1.431 183 E CB -0.417 29.315 29.700 0.054 0.000 1.140 183 E HN 0.574 nan 8.360 nan 0.000 0.435 184 P HA 0.047 nan 4.420 nan 0.000 0.244 184 P C 0.714 178.044 177.300 0.051 0.000 1.211 184 P CA 1.213 64.362 63.100 0.081 0.000 0.760 184 P CB -0.380 31.392 31.700 0.120 0.000 0.961 185 E N 0.236 120.439 120.200 0.006 0.000 2.379 185 E HA 0.214 4.564 4.350 -0.000 0.000 0.209 185 E C 1.000 177.618 176.600 0.029 0.000 1.284 185 E CA 0.150 56.539 56.400 -0.017 0.000 1.333 185 E CB -0.847 28.818 29.700 -0.059 0.000 1.307 185 E HN 0.210 nan 8.360 nan 0.000 0.441 186 V N -1.565 118.388 119.914 0.064 0.000 3.474 186 V HA 0.209 4.328 4.120 -0.000 0.000 0.195 186 V C 0.933 177.095 176.094 0.113 0.000 1.431 186 V CA 0.755 63.105 62.300 0.084 0.000 1.268 186 V CB 0.906 32.782 31.823 0.088 0.000 1.195 186 V HN 0.461 nan 8.190 nan 0.000 0.542 187 V N 4.468 124.460 119.914 0.130 0.000 2.054 187 V HA 0.271 4.390 4.120 -0.000 0.000 0.243 187 V C 0.480 176.693 176.094 0.197 0.000 1.480 187 V CA 0.687 63.086 62.300 0.164 0.000 1.440 187 V CB -1.167 30.759 31.823 0.171 0.000 1.489 187 V HN 0.801 nan 8.190 nan 0.000 0.502 188 T N 5.404 120.080 114.554 0.203 0.000 2.164 188 T HA -0.245 4.104 4.350 -0.000 0.000 0.184 188 T C 1.480 176.372 174.700 0.320 0.000 1.084 188 T CA 1.182 63.438 62.100 0.260 0.000 2.212 188 T CB -0.556 68.478 68.868 0.277 0.000 0.932 188 T HN 0.948 nan 8.240 nan 0.000 0.386 189 R N 2.701 123.370 120.500 0.282 0.000 2.120 189 R HA -0.157 4.182 4.340 -0.000 0.000 0.234 189 R C 1.362 177.785 176.300 0.205 0.000 1.123 189 R CA 1.686 57.923 56.100 0.229 0.000 0.975 189 R CB -0.748 29.636 30.300 0.141 0.000 0.866 189 R HN 0.730 nan 8.270 nan 0.000 0.446 190 Y N 0.505 120.759 120.300 -0.077 0.000 2.348 190 Y HA -0.217 4.333 4.550 -0.000 0.000 0.285 190 Y C 0.654 176.302 175.900 -0.420 0.000 1.173 190 Y CA 0.908 58.810 58.100 -0.329 0.000 1.263 190 Y CB -0.163 37.905 38.460 -0.653 0.000 0.974 190 Y HN 0.131 nan 8.280 nan 0.000 0.547 191 Y N -0.879 119.668 120.300 0.410 0.000 2.672 191 Y HA 0.337 4.887 4.550 -0.000 0.000 0.272 191 Y C 0.250 176.411 175.900 0.436 0.000 1.055 191 Y CA -0.902 57.443 58.100 0.409 0.000 1.151 191 Y CB 0.191 38.809 38.460 0.263 0.000 1.190 191 Y HN -0.225 nan 8.280 nan 0.000 0.574 192 R N 1.708 122.482 120.500 0.457 0.000 2.265 192 R HA 0.744 5.084 4.340 -0.000 0.000 0.319 192 R C -0.004 176.313 176.300 0.028 0.000 1.006 192 R CA -0.403 55.855 56.100 0.263 0.000 0.880 192 R CB 0.762 31.180 30.300 0.196 0.000 1.077 192 R HN 0.387 nan 8.270 nan 0.000 0.454 193 A N 5.755 128.397 122.820 -0.296 0.000 2.332 193 A HA 0.325 4.645 4.320 -0.000 0.000 0.258 193 A C -1.894 175.287 177.584 -0.671 0.000 1.087 193 A CA -1.464 49.889 52.037 -1.141 0.000 0.802 193 A CB 0.333 18.920 19.000 -0.688 0.000 1.042 193 A HN 0.638 nan 8.150 nan 0.000 0.489 194 P HA -0.190 nan 4.420 nan 0.000 0.214 194 P C 1.204 178.506 177.300 0.003 0.000 1.163 194 P CA 1.705 64.689 63.100 -0.194 0.000 0.883 194 P CB 0.047 31.642 31.700 -0.175 0.000 0.788 195 E N -0.269 119.921 120.200 -0.017 0.000 2.219 195 E HA -0.130 4.220 4.350 -0.000 0.000 0.198 195 E C 1.844 178.451 176.600 0.011 0.000 0.998 195 E CA 1.279 57.716 56.400 0.061 0.000 0.818 195 E CB -1.510 28.253 29.700 0.106 0.000 0.741 195 E HN 0.142 nan 8.360 nan 0.000 0.477 196 V N 1.997 121.898 119.914 -0.023 0.000 2.249 196 V HA -0.182 3.938 4.120 -0.000 0.000 0.239 196 V C 2.671 178.772 176.094 0.011 0.000 1.038 196 V CA 1.299 63.596 62.300 -0.005 0.000 1.005 196 V CB -0.550 31.285 31.823 0.020 0.000 0.646 196 V HN 0.120 nan 8.190 nan 0.000 0.455 197 I N 0.239 120.824 120.570 0.024 0.000 2.091 197 I HA -0.319 3.850 4.170 -0.000 0.000 0.240 197 I C 1.946 178.060 176.117 -0.004 0.000 1.046 197 I CA 1.958 63.294 61.300 0.061 0.000 1.306 197 I CB -0.302 37.774 38.000 0.126 0.000 1.018 197 I HN 0.276 nan 8.210 nan 0.000 0.404 198 L N 0.855 122.053 121.223 -0.042 0.000 2.660 198 L HA 0.133 4.472 4.340 -0.000 0.000 0.238 198 L C 1.362 178.175 176.870 -0.096 0.000 1.161 198 L CA 0.336 55.095 54.840 -0.136 0.000 0.937 198 L CB -0.959 40.966 42.059 -0.223 0.000 1.122 198 L HN 0.542 nan 8.230 nan 0.000 0.435 199 G N 0.758 109.531 108.800 -0.047 0.000 2.283 199 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.280 199 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.280 199 G C 0.199 175.081 174.900 -0.030 0.000 1.029 199 G CA 0.428 45.514 45.100 -0.023 0.000 0.840 199 G HN 0.384 nan 8.290 nan 0.000 0.505 200 M N 0.087 119.661 119.600 -0.043 0.000 2.283 200 M HA 0.569 5.049 4.480 -0.000 0.000 0.314 200 M C 1.332 177.616 176.300 -0.026 0.000 1.153 200 M CA 0.332 55.612 55.300 -0.032 0.000 1.084 200 M CB 0.726 33.321 32.600 -0.007 0.000 1.468 200 M HN 0.258 nan 8.290 nan 0.000 0.474 201 G N 1.142 109.949 108.800 0.011 0.000 2.636 201 G HA2 0.296 4.256 3.960 -0.000 0.000 0.246 201 G HA3 0.296 4.256 3.960 -0.000 0.000 0.246 201 G C -1.618 173.389 174.900 0.178 0.000 1.216 201 G CA -0.263 44.871 45.100 0.055 0.000 0.854 201 G HN 0.707 nan 8.290 nan 0.000 0.572 202 Y N -0.364 119.939 120.300 0.006 0.000 2.331 202 Y HA 0.549 5.099 4.550 -0.000 0.000 0.326 202 Y C 0.374 176.275 175.900 0.001 0.000 1.020 202 Y CA -2.679 55.428 58.100 0.011 0.000 1.136 202 Y CB 0.512 38.981 38.460 0.015 0.000 1.157 202 Y HN 0.337 nan 8.280 nan 0.000 0.444 203 K N 3.036 123.467 120.400 0.051 0.000 1.993 203 K HA -0.075 4.245 4.320 -0.000 0.000 0.220 203 K C 0.511 176.985 176.600 -0.210 0.000 1.028 203 K CA 1.857 58.106 56.287 -0.064 0.000 0.994 203 K CB -0.212 32.274 32.500 -0.024 0.000 0.788 203 K HN 0.997 nan 8.250 nan 0.000 0.445 204 E N -0.727 119.359 120.200 -0.190 0.000 2.634 204 E HA 0.018 4.367 4.350 -0.000 0.000 0.129 204 E C -0.199 176.195 176.600 -0.344 0.000 0.836 204 E CA 0.010 56.239 56.400 -0.285 0.000 1.403 204 E CB -0.728 28.789 29.700 -0.305 0.000 0.980 204 E HN 0.233 nan 8.360 nan 0.000 0.456 205 N N 0.605 119.209 118.700 -0.160 0.000 2.250 205 N HA -0.015 4.725 4.740 -0.000 0.000 0.190 205 N C 1.690 177.246 175.510 0.077 0.000 1.116 205 N CA 0.480 53.486 53.050 -0.072 0.000 0.881 205 N CB 0.340 38.827 38.487 -0.001 0.000 1.006 205 N HN 0.058 nan 8.380 nan 0.000 0.491 206 V N 1.144 121.109 119.914 0.084 0.000 2.428 206 V HA -0.340 3.780 4.120 -0.000 0.000 0.255 206 V C 1.304 177.541 176.094 0.239 0.000 1.080 206 V CA 2.310 64.712 62.300 0.170 0.000 1.083 206 V CB -0.495 31.421 31.823 0.154 0.000 0.665 206 V HN 0.162 nan 8.190 nan 0.000 0.461 207 D N -0.131 120.385 120.400 0.194 0.000 2.116 207 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 207 D C 2.054 178.496 176.300 0.236 0.000 0.998 207 D CA 2.012 56.151 54.000 0.232 0.000 0.836 207 D CB -0.256 40.744 40.800 0.333 0.000 0.951 207 D HN 0.508 nan 8.370 nan 0.000 0.449 208 L N 0.569 121.937 121.223 0.242 0.000 2.042 208 L HA -0.183 4.156 4.340 -0.000 0.000 0.210 208 L C 2.436 179.447 176.870 0.236 0.000 1.076 208 L CA 1.303 56.268 54.840 0.208 0.000 0.749 208 L CB -0.377 41.796 42.059 0.191 0.000 0.893 208 L HN 0.279 nan 8.230 nan 0.000 0.432 209 W N 0.757 122.133 121.300 0.126 0.000 2.285 209 W HA -0.360 4.300 4.660 -0.000 0.000 0.333 209 W C 2.491 179.112 176.519 0.168 0.000 1.290 209 W CA 2.410 59.847 57.345 0.153 0.000 1.234 209 W CB -0.783 28.773 29.460 0.160 0.000 1.154 209 W HN 0.207 nan 8.180 nan 0.000 0.463 210 S N 1.036 117.018 115.700 0.471 0.000 2.414 210 S HA -0.306 4.164 4.470 -0.000 0.000 0.238 210 S C 1.784 176.442 174.600 0.096 0.000 1.055 210 S CA 2.763 61.150 58.200 0.311 0.000 1.174 210 S CB -1.268 62.062 63.200 0.217 0.000 1.087 210 S HN 0.239 nan 8.310 nan 0.000 0.428 211 V N 1.876 121.828 119.914 0.064 0.000 2.418 211 V HA -0.298 3.822 4.120 -0.000 0.000 0.258 211 V C 2.435 178.519 176.094 -0.016 0.000 1.088 211 V CA 2.066 64.371 62.300 0.007 0.000 1.091 211 V CB -1.730 30.116 31.823 0.038 0.000 0.669 211 V HN 0.637 nan 8.190 nan 0.000 0.461 212 G N -0.770 108.012 108.800 -0.031 0.000 2.454 212 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.214 212 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.214 212 G C 1.678 176.505 174.900 -0.122 0.000 1.217 212 G CA 1.026 46.077 45.100 -0.082 0.000 0.799 212 G HN 0.592 nan 8.290 nan 0.000 0.538 213 C N 1.225 120.435 119.300 -0.151 0.000 2.398 213 C HA -0.059 4.400 4.460 -0.000 0.000 0.282 213 C C 2.686 177.665 174.990 -0.018 0.000 1.275 213 C CA -0.077 58.880 59.018 -0.103 0.000 1.797 213 C CB -1.224 26.595 27.740 0.130 0.000 1.991 213 C HN 0.351 nan 8.230 nan 0.000 0.505 214 I N 0.576 121.121 120.570 -0.041 0.000 2.141 214 I HA -0.172 3.998 4.170 -0.000 0.000 0.236 214 I C 2.707 178.756 176.117 -0.113 0.000 1.071 214 I CA 1.676 62.924 61.300 -0.088 0.000 1.345 214 I CB -1.167 36.764 38.000 -0.116 0.000 1.066 214 I HN 0.331 nan 8.210 nan 0.000 0.406 215 M N 0.700 120.232 119.600 -0.114 0.000 2.108 215 M HA -0.219 4.260 4.480 -0.000 0.000 0.257 215 M C 2.321 178.468 176.300 -0.254 0.000 1.071 215 M CA 2.297 57.510 55.300 -0.147 0.000 1.093 215 M CB -1.048 31.478 32.600 -0.122 0.000 1.345 215 M HN 0.402 nan 8.290 nan 0.000 0.403 216 G N -0.342 108.292 108.800 -0.278 0.000 2.476 216 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 216 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 216 G C 1.288 176.019 174.900 -0.282 0.000 1.164 216 G CA 1.363 46.250 45.100 -0.355 0.000 0.768 216 G HN 0.566 nan 8.290 nan 0.000 0.560 217 E N -0.512 119.579 120.200 -0.182 0.000 2.204 217 E HA 0.033 4.383 4.350 -0.000 0.000 0.194 217 E C 2.419 178.894 176.600 -0.210 0.000 0.989 217 E CA 0.504 56.822 56.400 -0.136 0.000 0.824 217 E CB -0.142 29.547 29.700 -0.019 0.000 0.756 217 E HN 0.456 nan 8.360 nan 0.000 0.477 218 M N -0.265 119.195 119.600 -0.232 0.000 2.558 218 M HA -0.031 4.449 4.480 -0.000 0.000 0.255 218 M C 1.629 177.686 176.300 -0.406 0.000 1.113 218 M CA 0.466 55.614 55.300 -0.252 0.000 1.097 218 M CB 0.774 33.285 32.600 -0.149 0.000 1.426 218 M HN 0.179 nan 8.290 nan 0.000 0.488 219 V N -6.041 113.587 119.914 -0.476 0.000 3.572 219 V HA 0.084 4.203 4.120 -0.000 0.000 0.260 219 V C 1.474 177.217 176.094 -0.584 0.000 1.324 219 V CA 0.097 62.064 62.300 -0.555 0.000 1.068 219 V CB -0.074 31.378 31.823 -0.619 0.000 0.837 219 V HN 0.381 nan 8.190 nan 0.000 0.450 220 C N 0.003 119.018 119.300 -0.474 0.000 2.558 220 C HA 0.371 4.831 4.460 -0.000 0.000 0.288 220 C C 1.677 176.594 174.990 -0.121 0.000 1.338 220 C CA 1.021 59.895 59.018 -0.240 0.000 1.760 220 C CB -0.803 26.856 27.740 -0.134 0.000 2.159 220 C HN 0.828 nan 8.230 nan 0.000 0.518 221 H N -0.768 118.247 119.070 -0.092 0.000 4.291 221 H HA -0.131 4.425 4.556 -0.000 0.000 0.127 221 H C 0.284 175.584 175.328 -0.047 0.000 0.703 221 H CA 1.435 57.445 56.048 -0.063 0.000 1.250 221 H CB -1.296 28.432 29.762 -0.057 0.000 0.705 221 H HN 0.505 nan 8.280 nan 0.000 0.553 222 K N 0.658 121.075 120.400 0.028 0.000 2.123 222 K HA 0.449 4.769 4.320 -0.000 0.000 0.248 222 K C 0.634 177.219 176.600 -0.025 0.000 0.969 222 K CA -0.948 55.343 56.287 0.007 0.000 0.882 222 K CB 1.594 34.087 32.500 -0.011 0.000 1.080 222 K HN -0.177 nan 8.250 nan 0.000 0.441 223 I N 1.387 121.955 120.570 -0.004 0.000 3.427 223 I HA -0.174 3.995 4.170 -0.000 0.000 0.272 223 I C 1.329 177.375 176.117 -0.118 0.000 1.285 223 I CA 0.510 61.802 61.300 -0.013 0.000 1.300 223 I CB 0.048 38.086 38.000 0.064 0.000 1.378 223 I HN 0.530 nan 8.210 nan 0.000 0.634 224 L N 1.486 122.563 121.223 -0.244 0.000 2.349 224 L HA 0.277 4.616 4.340 -0.000 0.000 0.200 224 L C 0.096 176.588 176.870 -0.629 0.000 1.064 224 L CA 1.332 55.836 54.840 -0.560 0.000 0.821 224 L CB -0.075 41.430 42.059 -0.924 0.000 1.027 224 L HN 0.383 nan 8.230 nan 0.000 0.476 225 F N 1.015 120.934 119.950 -0.052 0.000 2.550 225 F HA 0.450 4.976 4.527 -0.000 0.000 0.348 225 F C -2.191 173.534 175.800 -0.124 0.000 1.219 225 F CA -3.460 54.496 58.000 -0.073 0.000 1.203 225 F CB -0.312 38.679 39.000 -0.014 0.000 1.436 225 F HN -0.109 nan 8.300 nan 0.000 0.541 226 P HA 0.015 nan 4.420 nan 0.000 0.253 226 P C 0.538 177.711 177.300 -0.212 0.000 1.170 226 P CA 0.484 63.513 63.100 -0.117 0.000 0.806 226 P CB 0.470 32.148 31.700 -0.037 0.000 0.775 227 G N 3.513 112.010 108.800 -0.505 0.000 2.332 227 G HA2 0.215 4.175 3.960 -0.000 0.000 0.310 227 G HA3 0.215 4.175 3.960 -0.000 0.000 0.310 227 G C 0.688 175.435 174.900 -0.254 0.000 1.123 227 G CA -0.548 44.342 45.100 -0.350 0.000 0.873 227 G HN 0.306 nan 8.290 nan 0.000 0.460 228 R N 0.836 121.280 120.500 -0.092 0.000 2.365 228 R HA 0.180 4.519 4.340 -0.000 0.000 0.223 228 R C -0.612 175.694 176.300 0.010 0.000 0.899 228 R CA 0.315 56.395 56.100 -0.033 0.000 1.059 228 R CB 0.513 30.811 30.300 -0.003 0.000 1.086 228 R HN 0.830 nan 8.270 nan 0.000 0.522 229 D N -2.187 118.237 120.400 0.039 0.000 2.820 229 D HA -0.103 4.536 4.640 -0.000 0.000 0.244 229 D C 0.787 177.238 176.300 0.252 0.000 1.106 229 D CA -0.695 53.377 54.000 0.121 0.000 0.741 229 D CB -0.335 40.551 40.800 0.144 0.000 2.042 229 D HN 0.019 nan 8.370 nan 0.000 0.459 230 Y N -0.082 120.220 120.300 0.003 0.000 2.132 230 Y HA -0.292 4.258 4.550 -0.000 0.000 0.280 230 Y C 1.698 177.632 175.900 0.055 0.000 1.193 230 Y CA 0.805 58.920 58.100 0.025 0.000 1.157 230 Y CB -0.715 37.760 38.460 0.025 0.000 0.966 230 Y HN 0.356 nan 8.280 nan 0.000 0.511 231 I N 1.331 121.953 120.570 0.087 0.000 2.248 231 I HA -0.288 3.881 4.170 -0.000 0.000 0.248 231 I C 2.019 178.198 176.117 0.104 0.000 1.107 231 I CA 2.076 63.322 61.300 -0.090 0.000 1.373 231 I CB -0.494 37.417 38.000 -0.147 0.000 1.055 231 I HN 0.326 nan 8.210 nan 0.000 0.418 232 D N -0.154 120.318 120.400 0.119 0.000 2.323 232 D HA -0.159 4.481 4.640 -0.000 0.000 0.209 232 D C 1.985 178.342 176.300 0.095 0.000 0.973 232 D CA 0.448 54.513 54.000 0.108 0.000 0.874 232 D CB 0.151 40.990 40.800 0.067 0.000 0.930 232 D HN 0.112 nan 8.370 nan 0.000 0.521 233 Q N 0.222 120.086 119.800 0.107 0.000 1.956 233 Q HA -0.200 4.140 4.340 -0.000 0.000 0.208 233 Q C 1.823 177.871 176.000 0.080 0.000 0.998 233 Q CA 1.902 57.754 55.803 0.081 0.000 0.855 233 Q CB -0.964 27.845 28.738 0.118 0.000 0.928 233 Q HN 0.549 nan 8.270 nan 0.000 0.418 234 W N 1.196 122.468 121.300 -0.048 0.000 2.278 234 W HA -0.370 4.289 4.660 -0.000 0.000 0.336 234 W C 1.773 178.221 176.519 -0.118 0.000 1.322 234 W CA 2.402 59.699 57.345 -0.081 0.000 1.217 234 W CB -1.097 28.336 29.460 -0.045 0.000 1.140 234 W HN 0.362 nan 8.180 nan 0.000 0.465 235 N N 0.665 119.457 118.700 0.154 0.000 2.165 235 N HA -0.278 4.462 4.740 -0.000 0.000 0.198 235 N C 1.526 176.891 175.510 -0.241 0.000 0.999 235 N CA 2.500 55.535 53.050 -0.027 0.000 0.893 235 N CB -0.473 38.070 38.487 0.094 0.000 1.025 235 N HN 0.076 nan 8.380 nan 0.000 0.456 236 K N 0.784 121.087 120.400 -0.161 0.000 2.365 236 K HA 0.092 4.411 4.320 -0.000 0.000 0.197 236 K C 1.590 178.062 176.600 -0.214 0.000 1.042 236 K CA 0.208 56.403 56.287 -0.153 0.000 0.987 236 K CB -0.042 32.437 32.500 -0.035 0.000 0.779 236 K HN -0.043 nan 8.250 nan 0.000 0.484 237 V N 0.812 120.470 119.914 -0.426 0.000 2.436 237 V HA -0.010 4.110 4.120 -0.000 0.000 0.240 237 V C 1.889 177.611 176.094 -0.621 0.000 1.040 237 V CA 1.090 62.940 62.300 -0.750 0.000 1.052 237 V CB -0.177 31.029 31.823 -1.029 0.000 0.707 237 V HN 0.391 nan 8.190 nan 0.000 0.469 238 I N -0.885 119.240 120.570 -0.742 0.000 2.361 238 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 238 I C 2.262 178.081 176.117 -0.495 0.000 1.133 238 I CA 2.397 63.323 61.300 -0.624 0.000 1.413 238 I CB -0.802 36.789 38.000 -0.682 0.000 1.073 238 I HN 0.493 nan 8.210 nan 0.000 0.424 239 E N 0.735 120.514 120.200 -0.702 0.000 2.204 239 E HA -0.226 4.123 4.350 -0.000 0.000 0.195 239 E C 1.784 178.266 176.600 -0.197 0.000 0.990 239 E CA 1.051 57.017 56.400 -0.723 0.000 0.821 239 E CB 0.085 29.395 29.700 -0.650 0.000 0.750 239 E HN 0.601 nan 8.360 nan 0.000 0.477 240 Q N -0.697 118.992 119.800 -0.187 0.000 2.247 240 Q HA 0.190 4.530 4.340 -0.000 0.000 0.211 240 Q C 0.667 176.623 176.000 -0.073 0.000 0.861 240 Q CA 0.141 55.891 55.803 -0.090 0.000 0.949 240 Q CB 1.229 29.925 28.738 -0.070 0.000 1.115 240 Q HN 0.337 nan 8.270 nan 0.000 0.507 241 L N -0.876 120.288 121.223 -0.098 0.000 3.439 241 L HA 0.365 4.705 4.340 -0.000 0.000 0.313 241 L C 0.460 177.313 176.870 -0.029 0.000 1.292 241 L CA -0.257 54.544 54.840 -0.066 0.000 1.020 241 L CB 0.882 42.882 42.059 -0.098 0.000 1.424 241 L HN 0.088 nan 8.230 nan 0.000 0.612 242 G N 0.687 109.487 108.800 0.000 0.000 2.825 242 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.684 242 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.684 242 G C -0.168 174.745 174.900 0.022 0.000 1.528 242 G CA -0.462 44.659 45.100 0.035 0.000 0.963 242 G HN 0.034 nan 8.290 nan 0.000 0.577 243 T N 4.623 119.226 114.554 0.082 0.000 2.814 243 T HA 0.489 4.839 4.350 -0.000 0.000 0.297 243 T C -0.990 173.767 174.700 0.095 0.000 0.956 243 T CA 0.116 62.280 62.100 0.106 0.000 1.123 243 T CB 1.060 70.016 68.868 0.147 0.000 0.902 243 T HN 0.741 nan 8.240 nan 0.000 0.528 244 P HA 0.023 nan 4.420 nan 0.000 0.266 244 P C -0.176 177.249 177.300 0.208 0.000 1.186 244 P CA -0.307 62.875 63.100 0.137 0.000 0.767 244 P CB 0.330 32.217 31.700 0.311 0.000 0.820 245 C N 4.523 123.925 119.300 0.171 0.000 2.689 245 C HA 0.080 4.540 4.460 -0.000 0.000 0.409 245 C C -0.471 174.638 174.990 0.197 0.000 1.293 245 C CA -0.776 58.335 59.018 0.155 0.000 2.136 245 C CB -0.645 27.163 27.740 0.113 0.000 2.719 245 C HN 0.551 nan 8.230 nan 0.000 0.644 246 P HA -0.065 nan 4.420 nan 0.000 0.221 246 P C 1.510 178.861 177.300 0.085 0.000 1.145 246 P CA 2.137 65.290 63.100 0.088 0.000 0.795 246 P CB 0.108 31.842 31.700 0.055 0.000 0.775 247 E N -0.806 119.461 120.200 0.111 0.000 2.072 247 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 247 E C 1.708 178.396 176.600 0.146 0.000 0.985 247 E CA 1.093 57.555 56.400 0.104 0.000 0.801 247 E CB -1.760 28.003 29.700 0.105 0.000 0.750 247 E HN 0.235 nan 8.360 nan 0.000 0.452 248 F N 0.302 120.278 119.950 0.044 0.000 2.084 248 F HA -0.016 4.511 4.527 -0.000 0.000 0.296 248 F C 2.327 178.154 175.800 0.045 0.000 1.111 248 F CA 2.066 60.099 58.000 0.056 0.000 1.224 248 F CB -0.470 38.580 39.000 0.084 0.000 0.991 248 F HN 0.172 nan 8.300 nan 0.000 0.471 249 M N 0.969 120.547 119.600 -0.037 0.000 2.163 249 M HA -0.274 4.205 4.480 -0.000 0.000 0.258 249 M C 2.207 178.393 176.300 -0.189 0.000 1.071 249 M CA 1.954 57.156 55.300 -0.164 0.000 1.093 249 M CB -0.891 31.697 32.600 -0.019 0.000 1.285 249 M HN 0.007 nan 8.290 nan 0.000 0.420 250 K N -0.040 120.306 120.400 -0.089 0.000 2.293 250 K HA -0.180 4.139 4.320 -0.000 0.000 0.204 250 K C 1.684 178.221 176.600 -0.104 0.000 1.045 250 K CA 1.519 57.762 56.287 -0.073 0.000 0.933 250 K CB -0.147 32.337 32.500 -0.027 0.000 0.736 250 K HN 0.386 nan 8.250 nan 0.000 0.463 251 K N -0.452 119.854 120.400 -0.158 0.000 2.155 251 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 251 K C 0.207 176.690 176.600 -0.195 0.000 1.052 251 K CA 0.283 56.476 56.287 -0.158 0.000 0.948 251 K CB -0.122 32.289 32.500 -0.148 0.000 0.728 251 K HN -0.008 nan 8.250 nan 0.000 0.448 252 L N 2.145 123.191 121.223 -0.295 0.000 2.482 252 L HA -0.031 4.308 4.340 -0.000 0.000 0.273 252 L C 0.889 177.665 176.870 -0.158 0.000 1.228 252 L CA 0.637 55.324 54.840 -0.255 0.000 0.827 252 L CB 0.019 41.880 42.059 -0.330 0.000 1.099 252 L HN 0.098 nan 8.230 nan 0.000 0.494 253 Q N 3.204 122.926 119.800 -0.129 0.000 2.700 253 Q HA -0.029 4.311 4.340 -0.000 0.000 0.232 253 Q C -1.319 174.626 176.000 -0.091 0.000 1.110 253 Q CA -0.794 54.956 55.803 -0.088 0.000 1.026 253 Q CB 0.035 28.730 28.738 -0.072 0.000 1.311 253 Q HN 0.465 nan 8.270 nan 0.000 0.583 254 P HA -0.199 nan 4.420 nan 0.000 0.211 254 P C 0.935 178.195 177.300 -0.068 0.000 1.179 254 P CA 1.771 64.834 63.100 -0.062 0.000 0.910 254 P CB -0.043 31.628 31.700 -0.047 0.000 0.785 255 T N 0.841 115.356 114.554 -0.066 0.000 2.614 255 T HA -0.092 4.258 4.350 -0.000 0.000 0.263 255 T C 2.090 176.749 174.700 -0.069 0.000 1.055 255 T CA 1.782 63.844 62.100 -0.063 0.000 1.162 255 T CB -1.263 67.566 68.868 -0.066 0.000 0.863 255 T HN -0.150 nan 8.240 nan 0.000 0.414 256 V N 2.213 122.071 119.914 -0.094 0.000 2.527 256 V HA -0.274 3.846 4.120 -0.000 0.000 0.255 256 V C 2.558 178.566 176.094 -0.145 0.000 1.081 256 V CA 1.881 64.110 62.300 -0.118 0.000 1.092 256 V CB -0.886 30.832 31.823 -0.176 0.000 0.673 256 V HN 0.404 nan 8.190 nan 0.000 0.470 257 R N 0.572 120.989 120.500 -0.139 0.000 2.127 257 R HA -0.230 4.109 4.340 -0.000 0.000 0.228 257 R C 2.456 178.690 176.300 -0.112 0.000 1.125 257 R CA 2.779 58.793 56.100 -0.144 0.000 0.904 257 R CB -0.993 29.240 30.300 -0.111 0.000 0.831 257 R HN 0.601 nan 8.270 nan 0.000 0.431 258 T N 0.528 115.045 114.554 -0.062 0.000 2.594 258 T HA -0.316 4.034 4.350 -0.000 0.000 0.266 258 T C 1.706 176.401 174.700 -0.008 0.000 1.070 258 T CA 1.972 64.055 62.100 -0.029 0.000 1.166 258 T CB -1.149 67.713 68.868 -0.009 0.000 0.862 258 T HN 0.474 nan 8.240 nan 0.000 0.436 259 Y N 2.693 122.923 120.300 -0.117 0.000 2.030 259 Y HA -0.209 4.340 4.550 -0.000 0.000 0.274 259 Y C 2.521 178.342 175.900 -0.132 0.000 1.153 259 Y CA 0.779 58.803 58.100 -0.127 0.000 1.115 259 Y CB -1.085 37.270 38.460 -0.175 0.000 0.969 259 Y HN 0.060 nan 8.280 nan 0.000 0.488 260 V N 1.180 120.776 119.914 -0.530 0.000 2.439 260 V HA -0.347 3.772 4.120 -0.000 0.000 0.253 260 V C 2.197 178.134 176.094 -0.262 0.000 1.074 260 V CA 2.438 64.389 62.300 -0.580 0.000 1.076 260 V CB -0.682 30.851 31.823 -0.483 0.000 0.664 260 V HN 0.526 nan 8.190 nan 0.000 0.461 261 E N -0.554 119.547 120.200 -0.164 0.000 2.086 261 E HA -0.086 4.263 4.350 -0.000 0.000 0.190 261 E C 1.848 178.414 176.600 -0.056 0.000 0.975 261 E CA 0.522 56.881 56.400 -0.067 0.000 0.813 261 E CB -0.267 29.404 29.700 -0.048 0.000 0.768 261 E HN 0.528 nan 8.360 nan 0.000 0.457 262 N N 1.267 119.926 118.700 -0.068 0.000 2.585 262 N HA -0.065 4.674 4.740 -0.000 0.000 0.188 262 N C 0.406 175.903 175.510 -0.021 0.000 1.102 262 N CA 0.497 53.534 53.050 -0.022 0.000 0.920 262 N CB 0.092 38.599 38.487 0.034 0.000 0.963 262 N HN 0.028 nan 8.380 nan 0.000 0.447 263 R N 0.672 121.131 120.500 -0.070 0.000 2.944 263 R HA 0.033 4.373 4.340 -0.000 0.000 0.279 263 R C -1.656 174.653 176.300 0.016 0.000 1.048 263 R CA -1.393 54.710 56.100 0.005 0.000 1.196 263 R CB -1.321 29.024 30.300 0.074 0.000 1.134 263 R HN -0.019 nan 8.270 nan 0.000 0.525 264 P HA 0.107 nan 4.420 nan 0.000 0.228 264 P C -0.944 176.091 177.300 -0.442 0.000 1.764 264 P CA -0.192 62.782 63.100 -0.210 0.000 0.929 264 P CB 0.214 31.772 31.700 -0.237 0.000 1.675 265 K N 0.382 120.662 120.400 -0.199 0.000 4.789 265 K HA -0.212 4.107 4.320 -0.000 0.000 0.520 265 K C -0.682 175.738 176.600 -0.301 0.000 1.309 265 K CA 1.291 57.491 56.287 -0.144 0.000 1.141 265 K CB -1.233 31.205 32.500 -0.103 0.000 1.885 265 K HN 0.321 nan 8.250 nan 0.000 0.283 266 Y N 0.362 120.660 120.300 -0.003 0.000 2.360 266 Y HA 0.324 4.874 4.550 -0.000 0.000 0.337 266 Y C 1.491 177.367 175.900 -0.041 0.000 1.039 266 Y CA 0.109 58.198 58.100 -0.018 0.000 1.109 266 Y CB 1.659 40.108 38.460 -0.017 0.000 1.201 266 Y HN 0.617 nan 8.280 nan 0.000 0.458 267 A N 3.067 125.930 122.820 0.071 0.000 1.884 267 A HA 0.188 4.508 4.320 -0.000 0.000 0.219 267 A C 1.358 178.906 177.584 -0.060 0.000 1.197 267 A CA 1.752 53.758 52.037 -0.051 0.000 0.637 267 A CB -1.340 17.561 19.000 -0.166 0.000 0.827 267 A HN 1.587 nan 8.150 nan 0.000 0.450 268 G N -3.657 105.126 108.800 -0.028 0.000 2.730 268 G HA2 0.029 3.989 3.960 -0.000 0.000 0.686 268 G HA3 0.029 3.989 3.960 -0.000 0.000 0.686 268 G C -0.677 174.156 174.900 -0.110 0.000 1.343 268 G CA -0.166 44.944 45.100 0.016 0.000 0.826 268 G HN 0.825 nan 8.290 nan 0.000 0.582 269 Y N -0.023 120.216 120.300 -0.102 0.000 2.536 269 Y HA 0.666 5.216 4.550 -0.000 0.000 0.347 269 Y C 0.896 176.738 175.900 -0.097 0.000 1.000 269 Y CA -0.393 57.631 58.100 -0.127 0.000 1.051 269 Y CB 2.390 40.720 38.460 -0.217 0.000 1.259 269 Y HN 0.694 nan 8.280 nan 0.000 0.468 270 S N 2.358 118.124 115.700 0.109 0.000 2.523 270 S HA 0.140 4.610 4.470 -0.000 0.000 0.275 270 S C 0.478 175.172 174.600 0.155 0.000 1.281 270 S CA -0.551 57.746 58.200 0.162 0.000 1.050 270 S CB 0.095 63.360 63.200 0.107 0.000 0.937 270 S HN 0.514 nan 8.310 nan 0.000 0.492 271 F N 1.213 121.156 119.950 -0.012 0.000 2.494 271 F HA -0.022 4.505 4.527 -0.000 0.000 0.298 271 F C 2.298 178.120 175.800 0.036 0.000 1.106 271 F CA 0.551 58.523 58.000 -0.048 0.000 1.452 271 F CB -0.306 38.739 39.000 0.075 0.000 1.085 271 F HN 0.591 nan 8.300 nan 0.000 0.569 272 E N 0.094 120.435 120.200 0.236 0.000 2.204 272 E HA -0.181 4.168 4.350 -0.000 0.000 0.194 272 E C 1.982 178.653 176.600 0.118 0.000 0.989 272 E CA 0.813 57.322 56.400 0.181 0.000 0.824 272 E CB 0.064 29.843 29.700 0.132 0.000 0.756 272 E HN 0.271 nan 8.360 nan 0.000 0.477 273 K N 0.245 120.684 120.400 0.065 0.000 2.244 273 K HA 0.128 4.448 4.320 -0.000 0.000 0.200 273 K C 2.043 178.564 176.600 -0.131 0.000 1.052 273 K CA 0.123 56.420 56.287 0.016 0.000 0.980 273 K CB -0.006 32.545 32.500 0.085 0.000 0.838 273 K HN -0.010 nan 8.250 nan 0.000 0.481 274 L N -0.175 120.850 121.223 -0.330 0.000 2.093 274 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 274 L C -0.136 176.272 176.870 -0.769 0.000 1.085 274 L CA 0.841 55.216 54.840 -0.776 0.000 0.755 274 L CB 0.143 41.374 42.059 -1.380 0.000 0.904 274 L HN 0.080 nan 8.230 nan 0.000 0.435 275 F N 0.049 119.958 119.950 -0.068 0.000 2.686 275 F HA 0.366 4.893 4.527 -0.000 0.000 0.365 275 F C -2.164 173.637 175.800 0.001 0.000 1.196 275 F CA -3.451 54.475 58.000 -0.123 0.000 1.198 275 F CB -0.040 38.889 39.000 -0.120 0.000 1.454 275 F HN -0.162 nan 8.300 nan 0.000 0.539 276 P HA 0.104 nan 4.420 nan 0.000 0.272 276 P C 0.197 177.601 177.300 0.172 0.000 1.230 276 P CA -0.019 63.158 63.100 0.128 0.000 0.788 276 P CB 1.604 33.341 31.700 0.062 0.000 0.949 277 D N 0.850 121.379 120.400 0.215 0.000 2.269 277 D HA -0.217 4.423 4.640 -0.000 0.000 0.191 277 D C 1.960 178.389 176.300 0.216 0.000 1.007 277 D CA 1.990 56.148 54.000 0.263 0.000 0.855 277 D CB -1.098 39.807 40.800 0.175 0.000 0.979 277 D HN 0.081 nan 8.370 nan 0.000 0.452 278 V N 0.471 120.459 119.914 0.123 0.000 2.311 278 V HA -0.297 3.822 4.120 -0.000 0.000 0.256 278 V C 2.396 178.517 176.094 0.045 0.000 1.077 278 V CA 1.567 63.917 62.300 0.084 0.000 1.067 278 V CB -0.629 31.226 31.823 0.052 0.000 0.659 278 V HN 0.325 nan 8.190 nan 0.000 0.451 279 L N -1.847 119.352 121.223 -0.040 0.000 2.549 279 L HA -0.058 4.282 4.340 -0.000 0.000 0.230 279 L C 0.436 177.127 176.870 -0.299 0.000 1.162 279 L CA 0.570 55.300 54.840 -0.183 0.000 0.834 279 L CB -0.285 41.599 42.059 -0.292 0.000 0.947 279 L HN 0.241 nan 8.230 nan 0.000 0.452 280 F N -0.421 119.528 119.950 -0.002 0.000 2.436 280 F HA 0.400 4.927 4.527 -0.000 0.000 0.340 280 F C -1.709 174.073 175.800 -0.030 0.000 1.113 280 F CA -3.352 54.620 58.000 -0.048 0.000 1.022 280 F CB 0.338 39.336 39.000 -0.004 0.000 1.128 280 F HN -0.304 nan 8.300 nan 0.000 0.466 281 P HA -0.043 nan 4.420 nan 0.000 0.265 281 P C -0.701 176.702 177.300 0.172 0.000 1.167 281 P CA 0.069 63.181 63.100 0.019 0.000 0.760 281 P CB 0.325 31.887 31.700 -0.229 0.000 0.783 282 A N 3.526 126.443 122.820 0.162 0.000 2.616 282 A HA -0.083 4.237 4.320 -0.000 0.000 0.234 282 A C 1.041 178.779 177.584 0.256 0.000 1.024 282 A CA 0.374 52.517 52.037 0.176 0.000 0.758 282 A CB -0.216 18.859 19.000 0.125 0.000 0.939 282 A HN 0.706 nan 8.150 nan 0.000 0.510 283 D N 2.734 123.254 120.400 0.200 0.000 2.948 283 D HA -0.026 4.613 4.640 -0.000 0.000 0.241 283 D C 0.270 176.623 176.300 0.087 0.000 1.198 283 D CA 0.536 54.626 54.000 0.149 0.000 0.926 283 D CB -0.354 40.505 40.800 0.099 0.000 1.151 283 D HN 0.334 nan 8.370 nan 0.000 0.441 284 S N 0.834 116.606 115.700 0.120 0.000 3.355 284 S HA -0.064 4.406 4.470 -0.000 0.000 0.293 284 S C 0.341 175.005 174.600 0.105 0.000 1.197 284 S CA -0.362 57.904 58.200 0.110 0.000 1.117 284 S CB -0.350 62.903 63.200 0.087 0.000 1.587 284 S HN 0.207 nan 8.310 nan 0.000 0.536 285 E N 2.488 122.740 120.200 0.087 0.000 2.351 285 E HA 0.026 4.375 4.350 -0.000 0.000 0.266 285 E C -0.244 176.450 176.600 0.157 0.000 1.031 285 E CA 0.181 56.609 56.400 0.046 0.000 0.911 285 E CB 0.390 30.081 29.700 -0.015 0.000 0.986 285 E HN 0.688 nan 8.360 nan 0.000 0.446 286 H N 2.361 121.376 119.070 -0.092 0.000 2.885 286 H HA 0.304 4.860 4.556 -0.000 0.000 0.254 286 H C 0.030 175.298 175.328 -0.099 0.000 1.185 286 H CA -0.249 55.757 56.048 -0.071 0.000 1.029 286 H CB 0.455 30.192 29.762 -0.042 0.000 1.743 286 H HN 0.481 nan 8.280 nan 0.000 0.632 287 N N -0.716 117.949 118.700 -0.059 0.000 3.029 287 N HA -0.107 4.633 4.740 -0.000 0.000 0.357 287 N C -0.460 174.975 175.510 -0.126 0.000 1.233 287 N CA -0.270 52.716 53.050 -0.108 0.000 0.840 287 N CB 0.112 38.516 38.487 -0.139 0.000 2.028 287 N HN 0.020 nan 8.380 nan 0.000 0.342 288 K N 0.914 121.220 120.400 -0.157 0.000 2.611 288 K HA 0.153 4.473 4.320 -0.000 0.000 0.193 288 K C -0.161 176.347 176.600 -0.154 0.000 1.026 288 K CA 0.388 56.591 56.287 -0.141 0.000 1.063 288 K CB -0.189 32.218 32.500 -0.155 0.000 0.839 288 K HN 0.132 nan 8.250 nan 0.000 0.505 289 L N 2.015 123.119 121.223 -0.198 0.000 2.288 289 L HA 0.195 4.535 4.340 -0.000 0.000 0.283 289 L C -0.245 176.454 176.870 -0.284 0.000 1.072 289 L CA 0.359 55.045 54.840 -0.257 0.000 0.862 289 L CB 0.370 42.208 42.059 -0.368 0.000 1.245 289 L HN -0.008 nan 8.230 nan 0.000 0.432 290 K N 2.156 122.466 120.400 -0.149 0.000 2.508 290 K HA 0.702 5.022 4.320 -0.000 0.000 0.260 290 K C 0.705 177.273 176.600 -0.054 0.000 0.949 290 K CA -0.109 56.106 56.287 -0.121 0.000 0.834 290 K CB 1.827 34.287 32.500 -0.066 0.000 1.365 290 K HN 0.319 nan 8.250 nan 0.000 0.437 291 A N 1.590 124.400 122.820 -0.015 0.000 1.873 291 A HA -0.274 4.045 4.320 -0.000 0.000 0.219 291 A C 1.764 179.101 177.584 -0.410 0.000 1.269 291 A CA 3.043 54.976 52.037 -0.173 0.000 0.671 291 A CB -1.685 17.338 19.000 0.037 0.000 0.842 291 A HN 0.996 nan 8.150 nan 0.000 0.460 292 S N -0.950 114.651 115.700 -0.165 0.000 2.481 292 S HA -0.289 4.181 4.470 -0.000 0.000 0.253 292 S C 1.716 176.221 174.600 -0.157 0.000 0.998 292 S CA 1.878 60.008 58.200 -0.117 0.000 0.972 292 S CB -0.371 62.811 63.200 -0.029 0.000 0.751 292 S HN 0.645 nan 8.310 nan 0.000 0.515 293 Q N 1.975 121.651 119.800 -0.207 0.000 2.061 293 Q HA 0.324 4.664 4.340 -0.000 0.000 0.195 293 Q C 2.311 178.102 176.000 -0.350 0.000 0.967 293 Q CA 1.668 57.390 55.803 -0.135 0.000 0.829 293 Q CB -1.077 27.700 28.738 0.064 0.000 0.900 293 Q HN 0.535 nan 8.270 nan 0.000 0.450 294 A N 1.334 123.636 122.820 -0.864 0.000 1.883 294 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 294 A C 2.183 179.525 177.584 -0.403 0.000 1.186 294 A CA 1.931 53.355 52.037 -1.022 0.000 0.624 294 A CB -0.825 17.443 19.000 -1.220 0.000 0.822 294 A HN 0.467 nan 8.150 nan 0.000 0.444 295 R N -0.202 120.075 120.500 -0.371 0.000 2.103 295 R HA -0.265 4.075 4.340 -0.000 0.000 0.234 295 R C 1.970 178.295 176.300 0.042 0.000 1.132 295 R CA 2.413 58.602 56.100 0.148 0.000 0.925 295 R CB -0.769 29.698 30.300 0.278 0.000 0.842 295 R HN 0.449 nan 8.270 nan 0.000 0.430 296 D N 0.419 120.795 120.400 -0.040 0.000 2.157 296 D HA -0.230 4.410 4.640 -0.000 0.000 0.191 296 D C 1.986 178.258 176.300 -0.046 0.000 1.004 296 D CA 1.755 55.723 54.000 -0.053 0.000 0.854 296 D CB -0.279 40.513 40.800 -0.015 0.000 0.936 296 D HN 0.298 nan 8.370 nan 0.000 0.446 297 L N 0.432 121.697 121.223 0.070 0.000 1.955 297 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 297 L C 2.566 179.456 176.870 0.033 0.000 1.072 297 L CA 1.663 56.613 54.840 0.183 0.000 0.755 297 L CB -1.107 41.103 42.059 0.252 0.000 0.888 297 L HN 0.181 nan 8.230 nan 0.000 0.432 298 L N 0.033 121.279 121.223 0.037 0.000 1.997 298 L HA -0.368 3.972 4.340 -0.000 0.000 0.227 298 L C 2.675 179.557 176.870 0.019 0.000 1.087 298 L CA 2.359 57.255 54.840 0.094 0.000 0.797 298 L CB -0.942 41.268 42.059 0.251 0.000 0.902 298 L HN 0.683 nan 8.230 nan 0.000 0.441 299 S N -1.161 114.370 115.700 -0.281 0.000 2.520 299 S HA -0.214 4.256 4.470 -0.000 0.000 0.249 299 S C 1.544 175.952 174.600 -0.321 0.000 0.983 299 S CA 1.261 58.985 58.200 -0.793 0.000 0.958 299 S CB -0.367 62.133 63.200 -1.167 0.000 0.750 299 S HN 0.483 nan 8.310 nan 0.000 0.527 300 K N -0.365 119.941 120.400 -0.156 0.000 2.354 300 K HA 0.340 4.660 4.320 -0.000 0.000 0.194 300 K C 1.721 178.314 176.600 -0.011 0.000 1.045 300 K CA 0.374 56.605 56.287 -0.093 0.000 1.026 300 K CB 0.032 32.461 32.500 -0.118 0.000 0.866 300 K HN 0.430 nan 8.250 nan 0.000 0.530 301 M N 0.390 120.002 119.600 0.019 0.000 2.755 301 M HA 0.111 4.591 4.480 -0.000 0.000 0.247 301 M C 0.698 177.029 176.300 0.053 0.000 1.275 301 M CA 0.482 55.817 55.300 0.059 0.000 1.252 301 M CB 0.017 32.648 32.600 0.053 0.000 1.215 301 M HN -0.088 nan 8.290 nan 0.000 0.527 302 L N 2.783 124.033 121.223 0.045 0.000 3.160 302 L HA 0.015 4.355 4.340 -0.000 0.000 0.258 302 L C -1.034 175.888 176.870 0.086 0.000 1.463 302 L CA -0.233 54.600 54.840 -0.013 0.000 1.153 302 L CB -1.263 40.956 42.059 0.266 0.000 1.417 302 L HN 0.067 nan 8.230 nan 0.000 0.448 303 V N 1.158 121.151 119.914 0.132 0.000 2.686 303 V HA 0.203 4.323 4.120 -0.000 0.000 0.306 303 V C 0.774 177.098 176.094 0.382 0.000 1.065 303 V CA -0.688 61.740 62.300 0.214 0.000 0.894 303 V CB 2.187 34.080 31.823 0.118 0.000 1.004 303 V HN 0.280 nan 8.190 nan 0.000 0.424 304 I N 1.087 121.760 120.570 0.172 0.000 2.072 304 I HA -0.058 4.112 4.170 -0.000 0.000 0.235 304 I C 1.253 177.152 176.117 -0.364 0.000 1.058 304 I CA 0.964 62.192 61.300 -0.120 0.000 1.320 304 I CB -0.528 37.212 38.000 -0.433 0.000 1.047 304 I HN 0.609 nan 8.210 nan 0.000 0.397 305 D N 1.011 121.100 120.400 -0.519 0.000 2.629 305 D HA -0.003 4.637 4.640 -0.000 0.000 0.228 305 D C 1.052 177.342 176.300 -0.018 0.000 1.127 305 D CA 0.865 54.662 54.000 -0.338 0.000 0.855 305 D CB 1.036 41.778 40.800 -0.097 0.000 1.180 305 D HN 0.351 nan 8.370 nan 0.000 0.484 306 A N 2.694 125.597 122.820 0.138 0.000 2.123 306 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 306 A C 2.111 179.764 177.584 0.115 0.000 1.152 306 A CA 0.588 52.709 52.037 0.140 0.000 0.728 306 A CB 0.275 19.378 19.000 0.172 0.000 0.814 306 A HN 0.464 nan 8.150 nan 0.000 0.464 307 S N -0.398 115.369 115.700 0.112 0.000 2.486 307 S HA 0.049 4.519 4.470 -0.000 0.000 0.220 307 S C 1.368 176.007 174.600 0.064 0.000 1.011 307 S CA 0.309 58.560 58.200 0.084 0.000 0.921 307 S CB 0.108 63.360 63.200 0.086 0.000 0.785 307 S HN 0.392 nan 8.310 nan 0.000 0.517 308 K N 1.418 121.854 120.400 0.059 0.000 2.417 308 K HA 0.200 4.520 4.320 -0.000 0.000 0.196 308 K C 0.429 177.053 176.600 0.039 0.000 1.023 308 K CA -0.003 56.307 56.287 0.039 0.000 1.122 308 K CB 0.099 32.615 32.500 0.028 0.000 0.850 308 K HN 0.196 nan 8.250 nan 0.000 0.521 309 R N 1.538 122.077 120.500 0.065 0.000 2.265 309 R HA 0.245 4.584 4.340 -0.000 0.000 0.319 309 R C 0.655 176.996 176.300 0.068 0.000 1.006 309 R CA -0.351 55.798 56.100 0.082 0.000 0.880 309 R CB 0.664 31.054 30.300 0.149 0.000 1.077 309 R HN 0.033 nan 8.270 nan 0.000 0.454 310 I N 1.598 122.196 120.570 0.047 0.000 3.591 310 I HA -0.258 3.911 4.170 -0.000 0.000 0.206 310 I C 0.116 176.271 176.117 0.063 0.000 1.403 310 I CA 1.401 62.724 61.300 0.038 0.000 0.995 310 I CB 0.389 38.406 38.000 0.028 0.000 1.582 310 I HN 0.714 nan 8.210 nan 0.000 0.892 311 S N -0.715 115.026 115.700 0.068 0.000 2.656 311 S HA 0.364 4.834 4.470 -0.000 0.000 0.273 311 S C 0.479 175.150 174.600 0.118 0.000 1.168 311 S CA -0.300 57.954 58.200 0.090 0.000 0.817 311 S CB 1.065 64.304 63.200 0.065 0.000 1.146 311 S HN 0.489 nan 8.310 nan 0.000 0.475 312 V N 1.322 121.339 119.914 0.171 0.000 2.220 312 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 312 V C 2.027 178.198 176.094 0.128 0.000 1.049 312 V CA 2.236 64.644 62.300 0.180 0.000 1.003 312 V CB -1.314 30.679 31.823 0.284 0.000 0.634 312 V HN 0.865 nan 8.190 nan 0.000 0.444 313 D N 0.448 120.921 120.400 0.122 0.000 2.127 313 D HA -0.237 4.403 4.640 -0.000 0.000 0.190 313 D C 2.198 178.527 176.300 0.048 0.000 1.000 313 D CA 2.270 56.322 54.000 0.087 0.000 0.839 313 D CB -0.289 40.559 40.800 0.079 0.000 0.955 313 D HN 0.627 nan 8.370 nan 0.000 0.446 314 E N 0.861 121.089 120.200 0.047 0.000 2.153 314 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 314 E C 1.977 178.607 176.600 0.050 0.000 0.988 314 E CA 0.977 57.393 56.400 0.027 0.000 0.811 314 E CB -0.201 29.509 29.700 0.017 0.000 0.746 314 E HN 0.278 nan 8.360 nan 0.000 0.466 315 A N 1.023 123.893 122.820 0.084 0.000 1.837 315 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 315 A C 2.171 179.829 177.584 0.123 0.000 1.210 315 A CA 1.653 53.770 52.037 0.134 0.000 0.632 315 A CB -1.121 17.961 19.000 0.136 0.000 0.843 315 A HN 0.203 nan 8.150 nan 0.000 0.448 316 L N -0.633 120.643 121.223 0.088 0.000 2.011 316 L HA -0.272 4.067 4.340 -0.000 0.000 0.225 316 L C 1.649 178.437 176.870 -0.136 0.000 1.084 316 L CA 1.537 56.410 54.840 0.055 0.000 0.791 316 L CB -0.665 41.425 42.059 0.051 0.000 0.898 316 L HN 0.452 nan 8.230 nan 0.000 0.440 317 Q N 0.469 120.127 119.800 -0.237 0.000 2.800 317 Q HA -0.010 4.330 4.340 -0.000 0.000 0.261 317 Q C -0.488 175.494 176.000 -0.029 0.000 1.093 317 Q CA 0.538 56.192 55.803 -0.249 0.000 0.943 317 Q CB -0.836 27.771 28.738 -0.218 0.000 1.591 317 Q HN 0.498 nan 8.270 nan 0.000 0.429 318 H N -1.552 117.455 119.070 -0.104 0.000 3.018 318 H HA 0.131 4.687 4.556 -0.000 0.000 0.334 318 H C -2.189 173.112 175.328 -0.044 0.000 0.983 318 H CA -1.983 54.032 56.048 -0.054 0.000 1.363 318 H CB 2.287 32.041 29.762 -0.015 0.000 1.668 318 H HN -0.125 nan 8.280 nan 0.000 0.513 319 P HA -0.328 nan 4.420 nan 0.000 0.238 319 P C 0.631 177.739 177.300 -0.321 0.000 1.121 319 P CA 1.839 64.834 63.100 -0.175 0.000 0.966 319 P CB -0.178 31.545 31.700 0.039 0.000 0.749 320 Y N -1.857 118.056 120.300 -0.645 0.000 2.490 320 Y HA 0.035 4.585 4.550 -0.000 0.000 0.281 320 Y C 1.671 177.384 175.900 -0.312 0.000 1.174 320 Y CA 0.429 58.287 58.100 -0.403 0.000 1.295 320 Y CB 0.130 38.393 38.460 -0.328 0.000 1.062 320 Y HN -0.109 nan 8.280 nan 0.000 0.522 321 I N -1.677 118.700 120.570 -0.322 0.000 3.739 321 I HA -0.072 4.097 4.170 -0.000 0.000 0.272 321 I C 1.949 177.845 176.117 -0.368 0.000 1.167 321 I CA 0.375 61.564 61.300 -0.185 0.000 1.386 321 I CB -1.422 36.600 38.000 0.036 0.000 1.490 321 I HN 0.156 nan 8.210 nan 0.000 0.452 322 N N 1.901 120.426 118.700 -0.292 0.000 1.763 322 N HA -0.351 4.388 4.740 -0.000 0.000 0.135 322 N C 1.835 177.131 175.510 -0.356 0.000 0.598 322 N CA 3.830 56.723 53.050 -0.262 0.000 0.814 322 N CB -0.172 38.183 38.487 -0.219 0.000 0.800 322 N HN 0.170 nan 8.380 nan 0.000 1.264 323 V N -0.595 119.004 119.914 -0.526 0.000 2.372 323 V HA -0.306 3.813 4.120 -0.000 0.000 0.230 323 V C 1.138 176.967 176.094 -0.442 0.000 0.964 323 V CA 2.817 64.747 62.300 -0.616 0.000 1.096 323 V CB -2.098 29.041 31.823 -1.141 0.000 0.805 323 V HN 0.688 nan 8.190 nan 0.000 0.522 324 W N 0.583 121.698 121.300 -0.308 0.000 1.670 324 W HA 0.474 5.133 4.660 -0.000 0.000 0.472 324 W C 0.362 176.575 176.519 -0.509 0.000 0.610 324 W CA -1.035 56.063 57.345 -0.411 0.000 2.501 324 W CB -1.821 27.312 29.460 -0.545 0.000 0.976 324 W HN 0.478 nan 8.180 nan 0.000 0.424 325 Y N 3.000 123.176 120.300 -0.206 0.000 2.636 325 Y HA 0.192 4.742 4.550 -0.000 0.000 0.334 325 Y C -0.011 175.940 175.900 0.085 0.000 1.286 325 Y CA -1.652 56.431 58.100 -0.028 0.000 1.688 325 Y CB -0.495 37.970 38.460 0.009 0.000 1.662 325 Y HN 0.075 nan 8.280 nan 0.000 0.465 326 D N 6.377 126.750 120.400 -0.044 0.000 2.422 326 D HA 0.190 4.829 4.640 -0.000 0.000 0.227 326 D C -1.869 174.316 176.300 -0.192 0.000 1.190 326 D CA -2.503 51.440 54.000 -0.095 0.000 0.905 326 D CB 1.496 42.313 40.800 0.028 0.000 1.034 326 D HN 0.271 nan 8.370 nan 0.000 0.507 327 P HA -0.211 nan 4.420 nan 0.000 0.219 327 P C 1.371 178.608 177.300 -0.105 0.000 1.145 327 P CA 0.903 63.832 63.100 -0.285 0.000 0.813 327 P CB 0.227 31.804 31.700 -0.205 0.000 0.771 328 S N -0.303 115.353 115.700 -0.072 0.000 2.440 328 S HA -0.192 4.278 4.470 -0.000 0.000 0.238 328 S C 1.358 175.930 174.600 -0.046 0.000 1.010 328 S CA 1.529 59.704 58.200 -0.042 0.000 0.972 328 S CB -0.607 62.575 63.200 -0.031 0.000 0.774 328 S HN 0.411 nan 8.310 nan 0.000 0.501 329 E N -1.607 118.580 120.200 -0.022 0.000 2.789 329 E HA 0.464 4.814 4.350 -0.000 0.000 0.217 329 E C 0.866 177.537 176.600 0.118 0.000 0.970 329 E CA 0.412 56.791 56.400 -0.036 0.000 1.201 329 E CB 0.288 29.970 29.700 -0.031 0.000 1.069 329 E HN 0.383 nan 8.360 nan 0.000 0.499 330 A N 1.228 124.113 122.820 0.109 0.000 2.066 330 A HA 0.170 4.490 4.320 -0.000 0.000 0.198 330 A C 1.398 179.105 177.584 0.207 0.000 1.405 330 A CA -0.016 52.150 52.037 0.216 0.000 0.973 330 A CB 0.179 19.336 19.000 0.261 0.000 1.026 330 A HN 0.096 nan 8.150 nan 0.000 0.474 331 E N 1.056 121.320 120.200 0.108 0.000 2.370 331 E HA 0.406 4.756 4.350 -0.000 0.000 0.194 331 E C 0.254 176.916 176.600 0.104 0.000 1.057 331 E CA -0.264 56.203 56.400 0.113 0.000 1.011 331 E CB 0.314 30.053 29.700 0.065 0.000 1.132 331 E HN 0.565 nan 8.360 nan 0.000 0.450 332 A N 3.298 126.205 122.820 0.145 0.000 2.561 332 A HA 0.062 4.382 4.320 -0.000 0.000 0.234 332 A C -1.937 175.742 177.584 0.158 0.000 1.055 332 A CA -0.874 51.258 52.037 0.160 0.000 0.756 332 A CB -0.233 18.934 19.000 0.279 0.000 0.986 332 A HN 0.046 nan 8.150 nan 0.000 0.505 333 P HA 0.145 nan 4.420 nan 0.000 0.268 333 P C -2.477 174.865 177.300 0.070 0.000 1.282 333 P CA -0.873 62.275 63.100 0.081 0.000 0.880 333 P CB -0.113 31.625 31.700 0.065 0.000 0.971 334 P HA 0.044 nan 4.420 nan 0.000 0.265 334 P C -2.157 175.063 177.300 -0.133 0.000 1.187 334 P CA -0.785 62.202 63.100 -0.188 0.000 0.766 334 P CB -0.533 31.095 31.700 -0.119 0.000 0.820 335 P HA 0.304 nan 4.420 nan 0.000 0.274 335 P C -0.345 176.936 177.300 -0.031 0.000 1.231 335 P CA -0.078 63.000 63.100 -0.036 0.000 0.790 335 P CB 0.961 32.685 31.700 0.041 0.000 0.951 336 K N 0.989 121.389 120.400 -0.000 0.000 2.246 336 K HA 0.716 5.035 4.320 -0.000 0.000 0.239 336 K C -0.231 176.374 176.600 0.008 0.000 1.089 336 K CA -0.697 55.591 56.287 0.002 0.000 0.892 336 K CB 0.739 33.242 32.500 0.006 0.000 1.334 336 K HN 0.553 nan 8.250 nan 0.000 0.507 337 I N -3.258 117.319 120.570 0.011 0.000 3.352 337 I HA 0.615 4.784 4.170 -0.000 0.000 0.316 337 I C -2.230 173.898 176.117 0.018 0.000 1.214 337 I CA -1.480 59.826 61.300 0.011 0.000 0.934 337 I CB 0.675 38.684 38.000 0.014 0.000 1.310 337 I HN 0.521 nan 8.210 nan 0.000 0.475 338 P HA 0.266 nan 4.420 nan 0.000 0.196 338 P C -0.722 176.603 177.300 0.041 0.000 1.151 338 P CA 1.277 64.395 63.100 0.031 0.000 0.857 338 P CB -0.013 31.708 31.700 0.035 0.000 0.703 339 D N -3.310 117.124 120.400 0.058 0.000 2.817 339 D HA -0.043 4.597 4.640 -0.000 0.000 0.316 339 D C 0.735 177.095 176.300 0.099 0.000 1.565 339 D CA -0.286 53.755 54.000 0.068 0.000 0.901 339 D CB -1.113 39.723 40.800 0.060 0.000 1.520 339 D HN 0.230 nan 8.370 nan 0.000 0.404 340 K N -0.134 120.337 120.400 0.118 0.000 2.459 340 K HA 0.073 4.392 4.320 -0.000 0.000 0.193 340 K C 0.142 176.869 176.600 0.213 0.000 1.030 340 K CA 0.200 56.598 56.287 0.185 0.000 1.026 340 K CB 0.194 32.826 32.500 0.220 0.000 0.809 340 K HN 0.006 nan 8.250 nan 0.000 0.504 341 Q N 1.254 121.143 119.800 0.148 0.000 2.307 341 Q HA 0.220 4.560 4.340 -0.000 0.000 0.262 341 Q C 0.026 176.094 176.000 0.114 0.000 0.961 341 Q CA -0.295 55.593 55.803 0.141 0.000 0.882 341 Q CB 2.063 30.858 28.738 0.096 0.000 1.264 341 Q HN 0.171 nan 8.270 nan 0.000 0.446 342 L N 1.377 122.674 121.223 0.122 0.000 2.966 342 L HA 0.069 4.409 4.340 -0.000 0.000 0.262 342 L C -0.363 176.556 176.870 0.081 0.000 1.068 342 L CA 0.956 55.848 54.840 0.086 0.000 1.004 342 L CB 0.416 42.522 42.059 0.078 0.000 1.629 342 L HN 0.548 nan 8.230 nan 0.000 0.542 343 D N 0.052 120.520 120.400 0.114 0.000 3.507 343 D HA -0.277 4.363 4.640 -0.000 0.000 0.208 343 D C 1.245 177.598 176.300 0.089 0.000 1.223 343 D CA 2.124 56.192 54.000 0.113 0.000 2.248 343 D CB -0.615 40.238 40.800 0.089 0.000 1.247 343 D HN 0.329 nan 8.370 nan 0.000 0.475 344 E N 0.951 121.179 120.200 0.046 0.000 2.482 344 E HA 0.023 4.373 4.350 -0.000 0.000 0.196 344 E C 0.936 177.536 176.600 0.001 0.000 1.047 344 E CA 0.630 57.034 56.400 0.006 0.000 0.869 344 E CB 0.194 29.877 29.700 -0.028 0.000 0.836 344 E HN 0.524 nan 8.360 nan 0.000 0.520 345 R N 0.794 121.302 120.500 0.013 0.000 2.843 345 R HA 0.552 4.892 4.340 -0.000 0.000 0.232 345 R C -0.430 175.840 176.300 -0.050 0.000 1.305 345 R CA -0.775 55.302 56.100 -0.038 0.000 1.096 345 R CB 0.565 30.834 30.300 -0.052 0.000 1.455 345 R HN -0.075 nan 8.270 nan 0.000 0.520 346 E N -1.712 118.364 120.200 -0.207 0.000 2.403 346 E HA 0.300 4.650 4.350 -0.000 0.000 0.280 346 E C -1.240 174.940 176.600 -0.698 0.000 1.101 346 E CA -1.021 55.150 56.400 -0.381 0.000 0.856 346 E CB 0.841 30.357 29.700 -0.307 0.000 1.303 346 E HN 0.665 nan 8.360 nan 0.000 0.441 347 H N 0.132 118.602 119.070 -1.001 0.000 2.771 347 H HA 0.374 4.930 4.556 -0.000 0.000 0.344 347 H C 0.091 174.952 175.328 -0.779 0.000 1.260 347 H CA 0.106 55.702 56.048 -0.753 0.000 1.276 347 H CB 1.919 31.354 29.762 -0.545 0.000 1.881 347 H HN 0.777 nan 8.280 nan 0.000 0.615 348 T N -0.773 113.632 114.554 -0.248 0.000 2.779 348 T HA -0.059 4.291 4.350 -0.000 0.000 0.348 348 T C 1.631 176.176 174.700 -0.259 0.000 1.090 348 T CA 0.014 61.991 62.100 -0.206 0.000 1.111 348 T CB -0.065 68.750 68.868 -0.088 0.000 1.026 348 T HN 0.605 nan 8.240 nan 0.000 0.547 349 I N -2.247 118.240 120.570 -0.139 0.000 3.810 349 I HA 0.344 4.514 4.170 -0.000 0.000 0.322 349 I C 1.396 177.514 176.117 0.002 0.000 1.288 349 I CA 0.194 61.463 61.300 -0.053 0.000 1.143 349 I CB -0.182 37.806 38.000 -0.021 0.000 1.012 349 I HN 0.569 nan 8.210 nan 0.000 0.423 350 E N 1.821 122.004 120.200 -0.027 0.000 2.713 350 E HA -0.065 4.285 4.350 -0.000 0.000 0.201 350 E C 1.641 178.202 176.600 -0.065 0.000 0.935 350 E CA 0.461 56.827 56.400 -0.056 0.000 1.273 350 E CB 0.061 29.730 29.700 -0.051 0.000 1.221 350 E HN 0.567 nan 8.360 nan 0.000 0.547 351 E N 0.065 120.249 120.200 -0.026 0.000 2.333 351 E HA -0.138 4.212 4.350 -0.000 0.000 0.198 351 E C 1.740 178.386 176.600 0.076 0.000 1.007 351 E CA 0.498 56.890 56.400 -0.012 0.000 0.845 351 E CB -0.168 29.511 29.700 -0.035 0.000 0.766 351 E HN 0.369 nan 8.360 nan 0.000 0.507 352 W N 1.445 122.624 121.300 -0.203 0.000 2.335 352 W HA -0.251 4.408 4.660 -0.000 0.000 0.311 352 W C 2.438 178.774 176.519 -0.306 0.000 1.213 352 W CA 1.323 58.524 57.345 -0.240 0.000 1.274 352 W CB 0.022 29.391 29.460 -0.152 0.000 1.148 352 W HN 0.067 nan 8.180 nan 0.000 0.498 353 K N 0.949 121.201 120.400 -0.248 0.000 2.044 353 K HA -0.319 4.001 4.320 -0.000 0.000 0.210 353 K C 1.927 178.292 176.600 -0.393 0.000 1.049 353 K CA 2.193 58.003 56.287 -0.795 0.000 0.927 353 K CB -0.638 31.247 32.500 -1.024 0.000 0.713 353 K HN 0.163 nan 8.250 nan 0.000 0.443 354 E N 0.276 120.385 120.200 -0.152 0.000 2.031 354 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 354 E C 2.071 178.751 176.600 0.135 0.000 0.994 354 E CA 1.273 57.703 56.400 0.050 0.000 0.800 354 E CB -0.080 29.633 29.700 0.022 0.000 0.752 354 E HN 0.259 nan 8.360 nan 0.000 0.447 355 L N 0.944 122.190 121.223 0.037 0.000 2.189 355 L HA -0.204 4.135 4.340 -0.000 0.000 0.214 355 L C 2.211 179.220 176.870 0.231 0.000 1.097 355 L CA 1.339 56.221 54.840 0.070 0.000 0.764 355 L CB -0.349 41.598 42.059 -0.186 0.000 0.900 355 L HN 0.315 nan 8.230 nan 0.000 0.436 356 I N -2.898 117.782 120.570 0.184 0.000 2.286 356 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 356 I C 2.268 178.657 176.117 0.453 0.000 1.104 356 I CA 0.893 62.382 61.300 0.315 0.000 1.397 356 I CB -0.374 37.757 38.000 0.217 0.000 1.072 356 I HN 0.149 nan 8.210 nan 0.000 0.417 357 Y N 1.990 122.562 120.300 0.453 0.000 2.293 357 Y HA -0.226 4.324 4.550 -0.000 0.000 0.291 357 Y C 2.311 178.301 175.900 0.150 0.000 1.137 357 Y CA 1.394 59.718 58.100 0.372 0.000 1.202 357 Y CB -0.149 38.530 38.460 0.364 0.000 0.990 357 Y HN -0.056 nan 8.280 nan 0.000 0.537 358 K N 0.256 120.782 120.400 0.211 0.000 2.520 358 K HA -0.152 4.168 4.320 -0.000 0.000 0.197 358 K C 1.371 177.982 176.600 0.019 0.000 1.043 358 K CA 1.179 57.522 56.287 0.094 0.000 0.944 358 K CB 0.057 32.634 32.500 0.128 0.000 0.770 358 K HN 0.286 nan 8.250 nan 0.000 0.480 359 E N -1.415 118.795 120.200 0.018 0.000 2.101 359 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 359 E C 1.711 178.258 176.600 -0.088 0.000 0.950 359 E CA 1.137 57.520 56.400 -0.029 0.000 0.917 359 E CB -0.534 29.160 29.700 -0.010 0.000 0.963 359 E HN -0.008 nan 8.360 nan 0.000 0.476 360 V N 0.197 120.057 119.914 -0.089 0.000 2.357 360 V HA -0.371 3.749 4.120 -0.000 0.000 0.257 360 V C 2.069 178.042 176.094 -0.203 0.000 1.082 360 V CA 2.045 64.264 62.300 -0.135 0.000 1.078 360 V CB -0.851 30.868 31.823 -0.173 0.000 0.663 360 V HN 0.175 nan 8.190 nan 0.000 0.455 361 M N 0.203 119.596 119.600 -0.344 0.000 2.134 361 M HA -0.039 4.440 4.480 -0.000 0.000 0.262 361 M C 2.193 178.403 176.300 -0.151 0.000 1.076 361 M CA 2.182 57.297 55.300 -0.308 0.000 1.143 361 M CB -1.362 30.973 32.600 -0.442 0.000 1.346 361 M HN 0.520 nan 8.290 nan 0.000 0.421 362 D N 0.905 121.232 120.400 -0.121 0.000 2.104 362 D HA -0.119 4.521 4.640 -0.000 0.000 0.194 362 D C 0.297 176.566 176.300 -0.052 0.000 0.994 362 D CA 0.947 54.907 54.000 -0.067 0.000 0.830 362 D CB -0.035 40.736 40.800 -0.050 0.000 0.959 362 D HN 0.137 nan 8.370 nan 0.000 0.452 363 L N 1.359 122.550 121.223 -0.053 0.000 2.395 363 L HA 0.246 4.586 4.340 -0.000 0.000 0.268 363 L C 1.022 177.885 176.870 -0.011 0.000 1.223 363 L CA 0.570 55.392 54.840 -0.031 0.000 1.093 363 L CB 0.485 42.524 42.059 -0.033 0.000 1.349 363 L HN -0.021 nan 8.230 nan 0.000 0.427 364 E N 0.242 120.437 120.200 -0.008 0.000 2.201 364 E HA 0.218 4.568 4.350 -0.000 0.000 0.271 364 E C 0.116 176.714 176.600 -0.003 0.000 1.080 364 E CA 0.718 57.122 56.400 0.008 0.000 1.952 364 E CB 0.497 30.200 29.700 0.006 0.000 3.129 364 E HN 0.458 nan 8.360 nan 0.000 1.052 365 H N 0.000 119.061 119.070 -0.014 0.000 2.539 365 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 365 H CA 0.000 nan 56.048 nan 0.000 1.023 365 H CB 0.000 nan 29.762 nan 0.000 1.292 365 H HN 0.000 nan 8.280 nan 0.000 0.496