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 3lrm_1_D DATA FIRST_RESID 19 DATA SEQUENCE VSPSYNGLGL TPQMGWDNWN TFAcDVSEQL LLDTADRISD LGLKDMGYKY DATA SEQUENCE IILDDcWSSG RDSDGFLVAD EQKFPNGMGH VADHLHNNSF LFGMYSSAGE DATA SEQUENCE YTcAGYPGSL GREEEDAQFF ANNRVDYLKY ANcYNKGQFG TPEISYHRYK DATA SEQUENCE AMSDALNKTG RPVFYSLCNW GQDLTFYWGS GIANSWRMSG DVTAEFTRPD DATA SEQUENCE SRcPcDGDEY DcKYAGFHcS IMNILNKAAP MGQNAGVGGW NDLDNLEVGV DATA SEQUENCE GNLTDDEEKA HFSMWAMVKS PLIIGANVNN LKASSYSIYS QASVIAINQD DATA SEQUENCE SNGIPATRVW RYYVSDTDEY GQGEIQMWSG PLDNGDQVVA LLNGGSVSRP DATA SEQUENCE MNTTLEEIFF DSNLGSKKLT STWDIYDLWA NRVDNSTASA ILGRNKTATG DATA SEQUENCE ILYNATEQSY KDGLSKNDTR LFGQKIGSLS PNAILNTTVP AHGIAFYRLR DATA SEQUENCE PS 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 19 V HA 0.000 nan 4.120 nan 0.000 0.244 19 V C 0.000 176.095 176.094 0.002 0.000 1.182 19 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 19 V CB 0.000 31.828 31.823 0.008 0.000 1.184 20 S N 1.904 117.600 115.700 -0.007 0.000 2.565 20 S HA 0.899 5.369 4.470 -0.001 0.000 0.269 20 S C -3.136 171.466 174.600 0.002 0.000 1.153 20 S CA -0.954 57.249 58.200 0.005 0.000 0.835 20 S CB 1.924 65.130 63.200 0.012 0.000 1.122 20 S HN 1.111 nan 8.310 nan 0.000 0.462 21 P HA 0.216 nan 4.420 nan 0.000 0.269 21 P C -0.010 177.305 177.300 0.026 0.000 1.215 21 P CA -0.141 62.969 63.100 0.017 0.000 0.780 21 P CB 0.468 32.181 31.700 0.022 0.000 0.898 22 S N 1.301 117.010 115.700 0.016 0.000 2.544 22 S HA -0.065 4.405 4.470 -0.001 0.000 0.290 22 S C 1.362 175.994 174.600 0.053 0.000 1.276 22 S CA -0.356 57.863 58.200 0.032 0.000 1.075 22 S CB -0.448 62.751 63.200 -0.002 0.000 0.849 22 S HN 0.509 nan 8.310 nan 0.000 0.494 23 Y N 4.856 125.144 120.300 -0.019 0.000 2.315 23 Y HA -0.072 4.477 4.550 -0.001 0.000 0.288 23 Y C 1.396 177.297 175.900 0.001 0.000 1.154 23 Y CA 1.694 59.795 58.100 0.002 0.000 1.229 23 Y CB -0.211 38.262 38.460 0.022 0.000 0.980 23 Y HN 0.758 nan 8.280 nan 0.000 0.540 24 N N -0.800 117.432 118.700 -0.780 0.000 2.143 24 N HA 0.199 4.939 4.740 -0.001 0.000 0.229 24 N C 1.219 176.545 175.510 -0.306 0.000 1.294 24 N CA 0.354 52.978 53.050 -0.709 0.000 0.883 24 N CB 0.518 38.325 38.487 -1.132 0.000 1.148 24 N HN 0.519 nan 8.380 nan 0.000 0.511 25 G N 0.449 109.142 108.800 -0.178 0.000 2.205 25 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.261 25 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.261 25 G C -0.285 174.608 174.900 -0.012 0.000 0.980 25 G CA 0.672 45.734 45.100 -0.064 0.000 0.632 25 G HN 0.334 nan 8.290 nan 0.000 0.533 26 L N -0.413 120.782 121.223 -0.046 0.000 2.400 26 L HA 0.645 4.984 4.340 -0.001 0.000 0.264 26 L C 1.688 178.589 176.870 0.051 0.000 1.061 26 L CA -0.054 54.814 54.840 0.046 0.000 0.799 26 L CB 1.337 43.418 42.059 0.036 0.000 1.240 26 L HN 1.000 nan 8.230 nan 0.000 0.461 27 G N 0.952 109.914 108.800 0.270 0.000 2.246 27 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.273 27 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.273 27 G C 0.586 175.775 174.900 0.480 0.000 1.055 27 G CA 0.315 45.691 45.100 0.461 0.000 0.851 27 G HN 0.534 nan 8.290 nan 0.000 0.500 28 L N -0.173 121.261 121.223 0.352 0.000 2.265 28 L HA 0.083 4.423 4.340 -0.001 0.000 0.215 28 L C 1.900 179.039 176.870 0.447 0.000 1.117 28 L CA 1.684 56.713 54.840 0.315 0.000 0.782 28 L CB -0.615 41.566 42.059 0.204 0.000 0.914 28 L HN 0.690 nan 8.230 nan 0.000 0.441 29 T N -4.619 110.177 114.554 0.403 0.000 2.901 29 T HA 0.511 4.861 4.350 -0.001 0.000 0.293 29 T C -2.818 171.870 174.700 -0.020 0.000 1.084 29 T CA -2.261 59.937 62.100 0.163 0.000 1.008 29 T CB 1.985 70.861 68.868 0.012 0.000 1.170 29 T HN -0.341 nan 8.240 nan 0.000 0.509 30 P HA 0.113 nan 4.420 nan 0.000 0.268 30 P C -0.019 177.167 177.300 -0.192 0.000 1.205 30 P CA -0.282 62.403 63.100 -0.693 0.000 0.771 30 P CB 0.352 31.534 31.700 -0.864 0.000 0.858 31 Q N 3.774 123.531 119.800 -0.072 0.000 2.421 31 Q HA 0.221 4.560 4.340 -0.001 0.000 0.255 31 Q C -0.809 175.130 176.000 -0.103 0.000 1.013 31 Q CA 0.608 56.316 55.803 -0.159 0.000 0.895 31 Q CB 0.474 28.774 28.738 -0.729 0.000 1.271 31 Q HN 0.440 nan 8.270 nan 0.000 0.460 32 M N 0.524 120.134 119.600 0.016 0.000 2.572 32 M HA 0.776 5.256 4.480 -0.001 0.000 0.299 32 M C -0.132 176.296 176.300 0.214 0.000 1.205 32 M CA -0.315 54.997 55.300 0.020 0.000 0.876 32 M CB 2.845 35.312 32.600 -0.222 0.000 1.728 32 M HN 1.029 nan 8.290 nan 0.000 0.458 33 G N 0.655 109.678 108.800 0.372 0.000 2.455 33 G HA2 0.291 4.250 3.960 -0.001 0.000 0.223 33 G HA3 0.291 4.250 3.960 -0.001 0.000 0.223 33 G C -2.948 172.203 174.900 0.418 0.000 1.226 33 G CA -0.692 44.657 45.100 0.415 0.000 0.948 33 G HN 0.803 nan 8.290 nan 0.000 0.478 34 W N 0.922 122.267 121.300 0.074 0.000 3.217 34 W HA 0.684 5.343 4.660 -0.003 0.000 0.323 34 W C -2.150 174.392 176.519 0.038 0.000 1.216 34 W CA -0.528 56.834 57.345 0.028 0.000 1.194 34 W CB 2.089 31.533 29.460 -0.026 0.000 1.397 34 W HN 0.617 nan 8.180 nan 0.000 0.537 35 D N 2.618 122.441 120.400 -0.961 0.000 2.879 35 D HA 0.138 4.778 4.640 -0.001 0.000 0.236 35 D C 0.299 175.824 176.300 -1.291 0.000 1.171 35 D CA -0.336 53.128 54.000 -0.893 0.000 0.868 35 D CB 1.715 42.336 40.800 -0.299 0.000 1.598 35 D HN 0.662 nan 8.370 nan 0.000 0.497 36 N N 2.522 120.668 118.700 -0.923 0.000 2.494 36 N HA -0.058 4.681 4.740 -0.001 0.000 0.182 36 N C 1.676 177.262 175.510 0.128 0.000 1.076 36 N CA -0.048 52.834 53.050 -0.279 0.000 0.908 36 N CB 0.078 38.602 38.487 0.061 0.000 0.967 36 N HN 0.483 nan 8.380 nan 0.000 0.449 37 W N 1.990 123.205 121.300 -0.140 0.000 2.353 37 W HA -0.135 4.528 4.660 0.004 0.000 0.319 37 W C 0.756 177.244 176.519 -0.052 0.000 1.207 37 W CA 1.233 58.544 57.345 -0.056 0.000 1.291 37 W CB -0.421 29.001 29.460 -0.063 0.000 1.159 37 W HN 0.116 nan 8.180 nan 0.000 0.478 38 N N -0.180 118.496 118.700 -0.040 0.000 2.322 38 N HA -0.193 4.546 4.740 -0.001 0.000 0.189 38 N C 1.452 176.801 175.510 -0.269 0.000 1.012 38 N CA 2.901 55.867 53.050 -0.140 0.000 0.880 38 N CB -0.497 37.971 38.487 -0.032 0.000 0.967 38 N HN 0.419 nan 8.380 nan 0.000 0.439 39 T N -4.825 109.514 114.554 -0.358 0.000 3.176 39 T HA 0.174 4.523 4.350 -0.001 0.000 0.259 39 T C 1.443 175.809 174.700 -0.557 0.000 0.978 39 T CA -0.242 61.539 62.100 -0.531 0.000 1.050 39 T CB -0.505 67.882 68.868 -0.802 0.000 1.136 39 T HN 0.051 nan 8.240 nan 0.000 0.465 40 F N 2.737 122.627 119.950 -0.100 0.000 2.698 40 F HA 0.672 5.198 4.527 -0.003 0.000 0.295 40 F C 2.163 177.866 175.800 -0.162 0.000 1.124 40 F CA -0.100 57.859 58.000 -0.068 0.000 1.426 40 F CB -0.487 38.541 39.000 0.048 0.000 1.120 40 F HN 0.476 nan 8.300 nan 0.000 0.583 41 A N 0.317 122.976 122.820 -0.268 0.000 5.395 41 A HA -0.402 3.918 4.320 -0.001 0.000 0.324 41 A C 1.829 179.423 177.584 0.017 0.000 1.813 41 A CA 1.650 53.263 52.037 -0.708 0.000 0.714 41 A CB -1.918 16.590 19.000 -0.820 0.000 1.374 41 A HN 0.410 nan 8.150 nan 0.000 0.390 42 c N -0.295 118.368 118.600 0.104 0.000 2.432 42 c HA 0.099 4.669 4.570 -0.001 0.000 0.280 42 c C 1.188 175.390 174.090 0.187 0.000 1.353 42 c CA 1.059 57.542 56.329 0.256 0.000 1.766 42 c CB -1.417 41.246 42.510 0.256 0.000 1.924 42 c HN 0.685 nan 8.230 nan 0.000 0.509 43 D N 0.827 121.312 120.400 0.143 0.000 2.348 43 D HA 0.306 4.945 4.640 -0.001 0.000 0.259 43 D C -0.049 176.327 176.300 0.126 0.000 1.296 43 D CA 0.528 54.603 54.000 0.125 0.000 0.931 43 D CB 0.341 41.211 40.800 0.117 0.000 1.067 43 D HN 0.348 nan 8.370 nan 0.000 0.503 44 V N 0.448 120.413 119.914 0.084 0.000 3.181 44 V HA 0.954 5.073 4.120 -0.001 0.000 0.308 44 V C -0.564 175.467 176.094 -0.105 0.000 1.214 44 V CA -0.738 61.596 62.300 0.057 0.000 1.053 44 V CB 1.939 33.901 31.823 0.231 0.000 1.069 44 V HN 0.504 nan 8.190 nan 0.000 0.441 45 S N -0.677 114.909 115.700 -0.190 0.000 2.627 45 S HA 0.402 4.871 4.470 -0.001 0.000 0.268 45 S C 0.394 174.822 174.600 -0.286 0.000 1.130 45 S CA 0.085 58.017 58.200 -0.447 0.000 0.819 45 S CB 1.477 64.525 63.200 -0.254 0.000 1.100 45 S HN 1.190 nan 8.310 nan 0.000 0.465 46 E N 0.210 120.226 120.200 -0.305 0.000 2.077 46 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 46 E C 1.705 178.304 176.600 -0.003 0.000 0.989 46 E CA 1.682 58.124 56.400 0.069 0.000 0.800 46 E CB -0.150 29.617 29.700 0.113 0.000 0.746 46 E HN 0.575 nan 8.360 nan 0.000 0.452 47 Q N 0.533 120.289 119.800 -0.074 0.000 2.046 47 Q HA -0.147 4.193 4.340 -0.001 0.000 0.200 47 Q C 2.191 178.121 176.000 -0.116 0.000 0.975 47 Q CA 1.383 57.132 55.803 -0.089 0.000 0.836 47 Q CB -0.455 28.231 28.738 -0.086 0.000 0.896 47 Q HN 0.375 nan 8.270 nan 0.000 0.428 48 L N -0.329 120.815 121.223 -0.132 0.000 2.013 48 L HA -0.181 4.159 4.340 -0.001 0.000 0.212 48 L C 2.003 178.769 176.870 -0.173 0.000 1.073 48 L CA 1.719 56.443 54.840 -0.194 0.000 0.753 48 L CB -0.824 41.079 42.059 -0.259 0.000 0.890 48 L HN 0.378 nan 8.230 nan 0.000 0.432 49 L N -1.030 120.162 121.223 -0.051 0.000 1.994 49 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 49 L C 2.370 179.152 176.870 -0.146 0.000 1.071 49 L CA 1.886 56.729 54.840 0.005 0.000 0.745 49 L CB -0.569 41.595 42.059 0.176 0.000 0.892 49 L HN 0.281 nan 8.230 nan 0.000 0.431 50 L N -1.217 119.921 121.223 -0.142 0.000 2.056 50 L HA -0.192 4.147 4.340 -0.001 0.000 0.207 50 L C 2.209 178.940 176.870 -0.231 0.000 1.078 50 L CA 1.050 55.760 54.840 -0.216 0.000 0.749 50 L CB -0.783 41.121 42.059 -0.258 0.000 0.901 50 L HN 0.255 nan 8.230 nan 0.000 0.433 51 D N -0.295 119.983 120.400 -0.203 0.000 2.092 51 D HA -0.168 4.472 4.640 -0.001 0.000 0.193 51 D C 2.173 178.328 176.300 -0.242 0.000 0.994 51 D CA 1.765 55.651 54.000 -0.190 0.000 0.828 51 D CB -0.367 40.338 40.800 -0.159 0.000 0.963 51 D HN 0.190 nan 8.370 nan 0.000 0.450 52 T N 0.703 115.055 114.554 -0.337 0.000 2.684 52 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 52 T C 1.979 176.355 174.700 -0.539 0.000 1.036 52 T CA 1.722 63.513 62.100 -0.514 0.000 1.148 52 T CB -0.450 67.915 68.868 -0.838 0.000 0.863 52 T HN 0.221 nan 8.240 nan 0.000 0.436 53 A N 2.264 124.770 122.820 -0.525 0.000 1.873 53 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 53 A C 2.106 179.566 177.584 -0.206 0.000 1.193 53 A CA 2.178 53.855 52.037 -0.602 0.000 0.629 53 A CB -0.931 17.705 19.000 -0.607 0.000 0.826 53 A HN 0.409 nan 8.150 nan 0.000 0.447 54 D N -0.857 119.471 120.400 -0.119 0.000 2.116 54 D HA -0.189 4.451 4.640 -0.001 0.000 0.193 54 D C 2.053 178.338 176.300 -0.024 0.000 0.998 54 D CA 1.798 55.791 54.000 -0.013 0.000 0.836 54 D CB -0.399 40.367 40.800 -0.057 0.000 0.951 54 D HN 0.462 nan 8.370 nan 0.000 0.449 55 R N 0.781 121.216 120.500 -0.109 0.000 2.083 55 R HA -0.060 4.280 4.340 -0.001 0.000 0.237 55 R C 2.289 178.538 176.300 -0.085 0.000 1.137 55 R CA 1.020 57.051 56.100 -0.115 0.000 0.951 55 R CB -0.754 29.443 30.300 -0.172 0.000 0.851 55 R HN 0.207 nan 8.270 nan 0.000 0.434 56 I N -0.058 120.449 120.570 -0.105 0.000 2.226 56 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 56 I C 2.422 178.623 176.117 0.140 0.000 1.100 56 I CA 1.651 62.941 61.300 -0.016 0.000 1.374 56 I CB -0.402 37.563 38.000 -0.058 0.000 1.057 56 I HN 0.298 nan 8.210 nan 0.000 0.413 57 S N 0.446 116.290 115.700 0.239 0.000 2.356 57 S HA -0.214 4.256 4.470 -0.001 0.000 0.223 57 S C 1.710 176.342 174.600 0.053 0.000 1.032 57 S CA 1.767 60.048 58.200 0.134 0.000 1.005 57 S CB -0.246 63.035 63.200 0.136 0.000 0.867 57 S HN 0.370 nan 8.310 nan 0.000 0.449 58 D N 1.201 121.622 120.400 0.035 0.000 2.144 58 D HA -0.016 4.623 4.640 -0.001 0.000 0.199 58 D C 1.675 177.985 176.300 0.017 0.000 0.984 58 D CA 0.835 54.840 54.000 0.009 0.000 0.834 58 D CB -0.327 40.463 40.800 -0.017 0.000 0.955 58 D HN 0.401 nan 8.370 nan 0.000 0.465 59 L N -0.555 120.683 121.223 0.024 0.000 2.610 59 L HA 0.114 4.453 4.340 -0.001 0.000 0.232 59 L C 1.634 178.613 176.870 0.181 0.000 1.149 59 L CA 0.518 55.402 54.840 0.074 0.000 0.872 59 L CB -0.238 41.845 42.059 0.040 0.000 0.992 59 L HN 0.145 nan 8.230 nan 0.000 0.447 60 G N -0.240 108.630 108.800 0.118 0.000 2.179 60 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.260 60 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.260 60 G C 0.883 175.871 174.900 0.146 0.000 0.977 60 G CA 0.471 45.638 45.100 0.112 0.000 0.641 60 G HN 0.325 nan 8.290 nan 0.000 0.533 61 L N 0.148 121.475 121.223 0.173 0.000 2.093 61 L HA 0.017 4.356 4.340 -0.001 0.000 0.208 61 L C 2.782 179.852 176.870 0.334 0.000 1.085 61 L CA 1.952 56.935 54.840 0.238 0.000 0.755 61 L CB -0.408 41.672 42.059 0.035 0.000 0.904 61 L HN 0.383 nan 8.230 nan 0.000 0.435 62 K N 0.396 120.922 120.400 0.209 0.000 2.044 62 K HA -0.240 4.080 4.320 -0.001 0.000 0.210 62 K C 1.368 177.989 176.600 0.034 0.000 1.049 62 K CA 1.998 58.349 56.287 0.106 0.000 0.927 62 K CB -0.069 32.305 32.500 -0.211 0.000 0.713 62 K HN 0.293 nan 8.250 nan 0.000 0.443 63 D N 0.115 120.526 120.400 0.019 0.000 2.363 63 D HA -0.053 4.587 4.640 -0.001 0.000 0.226 63 D C 1.536 177.866 176.300 0.050 0.000 1.020 63 D CA 0.651 54.644 54.000 -0.011 0.000 0.892 63 D CB 0.172 40.945 40.800 -0.046 0.000 0.900 63 D HN 0.405 nan 8.370 nan 0.000 0.531 64 M N -1.060 118.638 119.600 0.164 0.000 2.541 64 M HA 0.120 4.599 4.480 -0.001 0.000 0.252 64 M C 1.352 177.772 176.300 0.200 0.000 1.125 64 M CA 0.704 56.152 55.300 0.248 0.000 1.091 64 M CB 0.883 33.703 32.600 0.366 0.000 1.420 64 M HN 0.135 nan 8.290 nan 0.000 0.486 65 G N -0.818 108.043 108.800 0.101 0.000 2.485 65 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.181 65 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.181 65 G C -0.233 174.651 174.900 -0.028 0.000 0.999 65 G CA -0.719 44.391 45.100 0.016 0.000 0.721 65 G HN 0.372 nan 8.290 nan 0.000 0.486 66 Y N 2.584 122.972 120.300 0.146 0.000 2.758 66 Y HA 0.341 4.891 4.550 0.000 0.000 0.351 66 Y C 1.909 177.936 175.900 0.213 0.000 1.214 66 Y CA 0.703 58.907 58.100 0.173 0.000 1.983 66 Y CB 0.009 38.568 38.460 0.166 0.000 2.062 66 Y HN 0.231 nan 8.280 nan 0.000 0.416 67 K N 0.158 120.687 120.400 0.216 0.000 2.186 67 K HA -0.015 4.304 4.320 -0.001 0.000 0.202 67 K C -0.452 176.239 176.600 0.152 0.000 1.052 67 K CA 0.465 56.822 56.287 0.115 0.000 0.965 67 K CB 0.182 32.578 32.500 -0.174 0.000 0.746 67 K HN 0.289 nan 8.250 nan 0.000 0.457 68 Y N 1.457 121.838 120.300 0.135 0.000 2.436 68 Y HA 0.102 4.651 4.550 -0.001 0.000 0.343 68 Y C 0.217 176.131 175.900 0.023 0.000 1.008 68 Y CA -0.631 57.455 58.100 -0.023 0.000 1.241 68 Y CB 0.498 38.743 38.460 -0.358 0.000 1.153 68 Y HN -0.097 nan 8.280 nan 0.000 0.521 69 I N 6.554 127.223 120.570 0.165 0.000 2.291 69 I HA 0.211 4.381 4.170 -0.001 0.000 0.290 69 I C -0.225 175.998 176.117 0.177 0.000 1.050 69 I CA -0.665 60.746 61.300 0.186 0.000 1.245 69 I CB 0.181 38.191 38.000 0.017 0.000 1.405 69 I HN 0.505 nan 8.210 nan 0.000 0.478 70 I N 6.922 127.555 120.570 0.104 0.000 2.307 70 I HA 0.222 4.392 4.170 -0.001 0.000 0.289 70 I C -0.071 176.048 176.117 0.004 0.000 1.021 70 I CA -0.752 60.525 61.300 -0.039 0.000 1.224 70 I CB 1.510 39.421 38.000 -0.148 0.000 1.376 70 I HN 0.324 nan 8.210 nan 0.000 0.470 71 L N 6.603 127.838 121.223 0.020 0.000 2.290 71 L HA 0.353 4.692 4.340 -0.001 0.000 0.284 71 L C -0.174 176.730 176.870 0.056 0.000 1.078 71 L CA 0.614 55.501 54.840 0.077 0.000 0.815 71 L CB 0.863 42.975 42.059 0.087 0.000 1.162 71 L HN 0.580 nan 8.230 nan 0.000 0.435 72 D N 1.897 122.349 120.400 0.087 0.000 2.390 72 D HA 0.158 4.798 4.640 -0.001 0.000 0.279 72 D C -0.526 175.733 176.300 -0.069 0.000 1.193 72 D CA -0.239 53.734 54.000 -0.044 0.000 1.112 72 D CB 0.521 41.279 40.800 -0.070 0.000 1.182 72 D HN 0.702 nan 8.370 nan 0.000 0.569 73 D N -1.336 118.782 120.400 -0.471 0.000 2.398 73 D HA 0.128 4.768 4.640 -0.001 0.000 0.247 73 D C -0.148 176.136 176.300 -0.028 0.000 1.227 73 D CA -0.142 53.643 54.000 -0.359 0.000 0.980 73 D CB 0.549 40.968 40.800 -0.634 0.000 1.106 73 D HN 0.618 nan 8.370 nan 0.000 0.493 74 c N 0.979 119.345 118.600 -0.390 0.000 4.533 74 c HA -0.104 4.465 4.570 -0.001 0.000 0.304 74 c C 1.379 175.308 174.090 -0.267 0.000 1.316 74 c CA 0.025 55.843 56.329 -0.851 0.000 2.053 74 c CB -2.696 39.686 42.510 -0.215 0.000 1.242 74 c HN 0.723 nan 8.230 nan 0.000 0.758 75 W N 0.643 121.844 121.300 -0.165 0.000 2.901 75 W HA 0.338 4.997 4.660 -0.002 0.000 0.281 75 W C 0.628 177.282 176.519 0.226 0.000 1.167 75 W CA 0.632 58.102 57.345 0.208 0.000 1.506 75 W CB -1.189 28.381 29.460 0.184 0.000 0.985 75 W HN 0.616 nan 8.180 nan 0.000 0.590 76 S N 1.379 116.650 115.700 -0.716 0.000 2.672 76 S HA 0.396 4.866 4.470 -0.001 0.000 0.276 76 S C 0.876 175.457 174.600 -0.031 0.000 1.207 76 S CA 0.227 58.089 58.200 -0.564 0.000 1.002 76 S CB 1.864 64.402 63.200 -1.104 0.000 0.998 76 S HN 0.159 nan 8.310 nan 0.000 0.542 77 S N -0.312 115.407 115.700 0.032 0.000 2.524 77 S HA 0.611 5.081 4.470 -0.001 0.000 0.222 77 S C 0.904 175.535 174.600 0.051 0.000 1.040 77 S CA 0.161 58.425 58.200 0.106 0.000 0.915 77 S CB -0.150 63.119 63.200 0.114 0.000 0.831 77 S HN 1.653 nan 8.310 nan 0.000 0.492 78 G N 0.637 109.435 108.800 -0.004 0.000 2.367 78 G HA2 0.403 4.363 3.960 -0.001 0.000 0.272 78 G HA3 0.403 4.363 3.960 -0.001 0.000 0.272 78 G C -1.959 172.913 174.900 -0.046 0.000 1.271 78 G CA -1.141 43.949 45.100 -0.017 0.000 0.893 78 G HN 0.247 nan 8.290 nan 0.000 0.485 79 R N 0.529 121.013 120.500 -0.026 0.000 2.670 79 R HA 0.513 4.853 4.340 -0.001 0.000 0.289 79 R C -0.723 175.588 176.300 0.017 0.000 0.965 79 R CA -0.623 55.463 56.100 -0.024 0.000 0.899 79 R CB 1.852 32.131 30.300 -0.035 0.000 1.173 79 R HN 0.805 nan 8.270 nan 0.000 0.456 80 D N 0.213 120.642 120.400 0.048 0.000 2.433 80 D HA -0.002 4.637 4.640 -0.001 0.000 0.255 80 D C 0.914 177.255 176.300 0.067 0.000 1.226 80 D CA -0.470 53.569 54.000 0.066 0.000 1.015 80 D CB 0.486 41.339 40.800 0.089 0.000 1.091 80 D HN 0.377 nan 8.370 nan 0.000 0.527 81 S N -0.914 114.822 115.700 0.060 0.000 2.402 81 S HA -0.236 4.234 4.470 -0.001 0.000 0.233 81 S C 1.064 175.707 174.600 0.071 0.000 1.030 81 S CA 1.286 59.517 58.200 0.052 0.000 1.003 81 S CB -0.474 62.749 63.200 0.040 0.000 0.813 81 S HN 0.511 nan 8.310 nan 0.000 0.477 82 D N 1.034 121.498 120.400 0.108 0.000 2.349 82 D HA 0.304 4.944 4.640 -0.001 0.000 0.224 82 D C 1.573 178.012 176.300 0.232 0.000 1.029 82 D CA 0.814 54.915 54.000 0.168 0.000 0.879 82 D CB -0.059 40.846 40.800 0.176 0.000 0.906 82 D HN 0.586 nan 8.370 nan 0.000 0.528 83 G N -0.054 108.835 108.800 0.147 0.000 2.253 83 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.251 83 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.251 83 G C 0.381 175.295 174.900 0.025 0.000 0.998 83 G CA -0.190 44.947 45.100 0.061 0.000 0.621 83 G HN 0.270 nan 8.290 nan 0.000 0.524 84 F N 1.076 121.009 119.950 -0.029 0.000 2.545 84 F HA 0.513 5.040 4.527 -0.001 0.000 0.348 84 F C 1.490 177.202 175.800 -0.147 0.000 1.163 84 F CA -0.207 57.762 58.000 -0.052 0.000 1.331 84 F CB 0.388 39.413 39.000 0.042 0.000 1.138 84 F HN 0.082 nan 8.300 nan 0.000 0.602 85 L N 2.271 123.356 121.223 -0.229 0.000 2.439 85 L HA 0.301 4.640 4.340 -0.001 0.000 0.269 85 L C -0.472 176.216 176.870 -0.303 0.000 1.179 85 L CA -0.281 54.285 54.840 -0.456 0.000 0.828 85 L CB 0.482 42.005 42.059 -0.894 0.000 1.106 85 L HN 0.215 nan 8.230 nan 0.000 0.467 86 V N 2.343 122.175 119.914 -0.136 0.000 2.487 86 V HA 0.512 4.632 4.120 -0.001 0.000 0.298 86 V C 0.187 176.366 176.094 0.142 0.000 1.028 86 V CA -0.791 61.554 62.300 0.076 0.000 0.860 86 V CB 1.664 33.538 31.823 0.085 0.000 0.991 86 V HN 0.865 nan 8.190 nan 0.000 0.427 87 A N 3.082 126.140 122.820 0.397 0.000 2.401 87 A HA 0.319 4.639 4.320 -0.001 0.000 0.259 87 A C 0.326 178.155 177.584 0.408 0.000 1.103 87 A CA -0.205 52.161 52.037 0.548 0.000 0.789 87 A CB 0.150 19.549 19.000 0.664 0.000 1.035 87 A HN 0.858 nan 8.150 nan 0.000 0.491 88 D N 2.562 123.217 120.400 0.425 0.000 2.356 88 D HA -0.058 4.582 4.640 -0.001 0.000 0.272 88 D C 1.412 177.903 176.300 0.319 0.000 1.337 88 D CA 0.359 54.551 54.000 0.320 0.000 0.970 88 D CB 0.490 41.465 40.800 0.293 0.000 1.092 88 D HN 0.706 nan 8.370 nan 0.000 0.516 89 E N 2.831 123.167 120.200 0.227 0.000 2.265 89 E HA -0.233 4.117 4.350 -0.001 0.000 0.196 89 E C 0.982 177.645 176.600 0.106 0.000 0.996 89 E CA 0.524 57.033 56.400 0.182 0.000 0.832 89 E CB 0.023 29.805 29.700 0.138 0.000 0.756 89 E HN 0.440 nan 8.360 nan 0.000 0.491 90 Q N 1.303 121.150 119.800 0.079 0.000 2.084 90 Q HA -0.086 4.253 4.340 -0.001 0.000 0.202 90 Q C 1.875 177.845 176.000 -0.049 0.000 0.978 90 Q CA 1.538 57.355 55.803 0.024 0.000 0.844 90 Q CB -0.128 28.629 28.738 0.032 0.000 0.898 90 Q HN 0.417 nan 8.270 nan 0.000 0.426 91 K N -0.963 119.379 120.400 -0.096 0.000 2.137 91 K HA 0.050 4.370 4.320 -0.001 0.000 0.202 91 K C 0.079 176.243 176.600 -0.728 0.000 1.052 91 K CA 0.446 56.473 56.287 -0.434 0.000 0.961 91 K CB 0.356 32.553 32.500 -0.506 0.000 0.741 91 K HN 0.020 nan 8.250 nan 0.000 0.452 92 F N 1.063 121.092 119.950 0.133 0.000 2.686 92 F HA 0.244 4.771 4.527 0.001 0.000 0.365 92 F C -2.077 173.779 175.800 0.092 0.000 1.196 92 F CA -2.047 56.030 58.000 0.127 0.000 1.198 92 F CB 1.640 40.763 39.000 0.205 0.000 1.454 92 F HN -0.122 nan 8.300 nan 0.000 0.539 93 P HA 0.014 nan 4.420 nan 0.000 0.241 93 P C 0.488 177.803 177.300 0.025 0.000 1.191 93 P CA 0.889 64.031 63.100 0.070 0.000 0.771 93 P CB 0.449 32.159 31.700 0.016 0.000 0.929 94 N N -0.476 118.216 118.700 -0.013 0.000 2.205 94 N HA 0.190 4.929 4.740 -0.001 0.000 0.201 94 N C 1.028 176.550 175.510 0.020 0.000 1.128 94 N CA 0.900 53.860 53.050 -0.150 0.000 0.867 94 N CB 0.869 38.912 38.487 -0.739 0.000 0.996 94 N HN 0.131 nan 8.380 nan 0.000 0.503 95 G N 0.887 109.775 108.800 0.146 0.000 2.710 95 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.668 95 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.668 95 G C 0.617 175.621 174.900 0.173 0.000 1.320 95 G CA -0.267 44.947 45.100 0.190 0.000 0.860 95 G HN -0.084 nan 8.290 nan 0.000 0.538 96 M N 0.606 120.279 119.600 0.121 0.000 2.216 96 M HA 0.114 4.594 4.480 -0.001 0.000 0.264 96 M C 2.881 179.175 176.300 -0.010 0.000 1.080 96 M CA 2.322 57.642 55.300 0.032 0.000 1.153 96 M CB -1.779 30.853 32.600 0.054 0.000 1.356 96 M HN 1.144 nan 8.290 nan 0.000 0.432 97 G N -0.931 107.884 108.800 0.024 0.000 2.485 97 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.221 97 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.221 97 G C 1.477 176.397 174.900 0.033 0.000 1.115 97 G CA 1.591 46.706 45.100 0.027 0.000 0.751 97 G HN 0.573 nan 8.290 nan 0.000 0.567 98 H N -0.329 118.728 119.070 -0.021 0.000 2.389 98 H HA 0.019 4.575 4.556 -0.001 0.000 0.299 98 H C 2.491 177.806 175.328 -0.021 0.000 1.081 98 H CA 1.482 57.532 56.048 0.003 0.000 1.345 98 H CB 0.132 29.922 29.762 0.048 0.000 1.393 98 H HN 0.151 nan 8.280 nan 0.000 0.520 99 V N 0.616 120.533 119.914 0.005 0.000 2.379 99 V HA -0.189 3.930 4.120 -0.001 0.000 0.245 99 V C 2.738 178.559 176.094 -0.454 0.000 1.044 99 V CA 1.363 63.543 62.300 -0.201 0.000 1.036 99 V CB -1.181 30.444 31.823 -0.329 0.000 0.664 99 V HN 0.671 nan 8.190 nan 0.000 0.453 100 A N 0.431 122.901 122.820 -0.584 0.000 1.892 100 A HA -0.300 4.020 4.320 -0.001 0.000 0.218 100 A C 1.999 179.552 177.584 -0.051 0.000 1.188 100 A CA 2.304 54.098 52.037 -0.405 0.000 0.631 100 A CB -0.756 18.263 19.000 0.032 0.000 0.822 100 A HN 0.545 nan 8.150 nan 0.000 0.447 101 D N -1.149 119.272 120.400 0.034 0.000 2.092 101 D HA -0.164 4.476 4.640 -0.001 0.000 0.193 101 D C 1.834 178.118 176.300 -0.026 0.000 0.994 101 D CA 1.443 55.474 54.000 0.051 0.000 0.828 101 D CB -0.670 40.074 40.800 -0.093 0.000 0.963 101 D HN 0.551 nan 8.370 nan 0.000 0.450 102 H N 0.464 119.442 119.070 -0.153 0.000 2.353 102 H HA -0.076 4.480 4.556 -0.000 0.000 0.298 102 H C 2.421 177.719 175.328 -0.050 0.000 1.103 102 H CA 0.918 56.895 56.048 -0.118 0.000 1.293 102 H CB -0.292 29.384 29.762 -0.142 0.000 1.372 102 H HN 0.160 nan 8.280 nan 0.000 0.501 103 L N -0.708 120.533 121.223 0.030 0.000 2.027 103 L HA -0.183 4.157 4.340 -0.001 0.000 0.206 103 L C 2.546 179.447 176.870 0.052 0.000 1.074 103 L CA 1.248 56.109 54.840 0.035 0.000 0.745 103 L CB -0.560 41.419 42.059 -0.132 0.000 0.898 103 L HN 0.318 nan 8.230 nan 0.000 0.433 104 H N -0.487 118.631 119.070 0.080 0.000 2.352 104 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 104 H C 2.122 177.461 175.328 0.019 0.000 1.097 104 H CA 1.661 57.738 56.048 0.047 0.000 1.311 104 H CB -0.095 29.678 29.762 0.020 0.000 1.377 104 H HN 0.273 nan 8.280 nan 0.000 0.504 105 N N 0.321 119.091 118.700 0.116 0.000 2.205 105 N HA -0.142 4.598 4.740 -0.001 0.000 0.186 105 N C 1.163 176.697 175.510 0.041 0.000 1.015 105 N CA 0.976 54.052 53.050 0.043 0.000 0.862 105 N CB -0.201 38.274 38.487 -0.021 0.000 0.986 105 N HN 0.296 nan 8.380 nan 0.000 0.429 106 N N 0.128 118.876 118.700 0.080 0.000 2.276 106 N HA 0.073 4.812 4.740 -0.001 0.000 0.212 106 N C -0.625 174.812 175.510 -0.122 0.000 1.127 106 N CA -0.025 53.048 53.050 0.038 0.000 0.834 106 N CB 0.002 38.595 38.487 0.177 0.000 1.014 106 N HN -0.135 nan 8.380 nan 0.000 0.491 107 S N -0.958 114.698 115.700 -0.073 0.000 3.490 107 S HA -0.203 4.266 4.470 -0.001 0.000 0.301 107 S C 0.036 174.496 174.600 -0.234 0.000 1.233 107 S CA 0.431 58.549 58.200 -0.136 0.000 0.914 107 S CB -2.099 60.994 63.200 -0.178 0.000 1.047 107 S HN 0.404 nan 8.310 nan 0.000 0.602 108 F N 0.319 120.234 119.950 -0.057 0.000 2.380 108 F HA 0.669 5.196 4.527 0.000 0.000 0.319 108 F C 0.825 176.530 175.800 -0.158 0.000 1.113 108 F CA -0.784 57.157 58.000 -0.099 0.000 1.056 108 F CB 0.626 39.579 39.000 -0.079 0.000 1.289 108 F HN 0.032 nan 8.300 nan 0.000 0.515 109 L N 1.302 122.557 121.223 0.053 0.000 2.342 109 L HA 0.400 4.740 4.340 -0.001 0.000 0.271 109 L C -1.254 175.679 176.870 0.105 0.000 1.008 109 L CA -0.866 53.938 54.840 -0.060 0.000 0.818 109 L CB 1.906 43.745 42.059 -0.368 0.000 1.296 109 L HN 0.392 nan 8.230 nan 0.000 0.427 110 F N 1.053 120.986 119.950 -0.028 0.000 2.427 110 F HA 0.753 5.279 4.527 -0.002 0.000 0.346 110 F C 0.217 176.103 175.800 0.144 0.000 1.120 110 F CA -0.993 57.014 58.000 0.011 0.000 1.033 110 F CB 1.589 40.547 39.000 -0.069 0.000 1.126 110 F HN 0.297 nan 8.300 nan 0.000 0.462 111 G N 6.938 115.510 108.800 -0.380 0.000 2.513 111 G HA2 0.615 4.574 3.960 -0.001 0.000 0.317 111 G HA3 0.615 4.574 3.960 -0.001 0.000 0.317 111 G C -1.319 173.221 174.900 -0.599 0.000 1.277 111 G CA -0.797 44.122 45.100 -0.301 0.000 0.955 111 G HN 0.632 nan 8.290 nan 0.000 0.484 112 M N 0.627 119.934 119.600 -0.488 0.000 2.796 112 M HA 0.474 4.954 4.480 -0.001 0.000 0.303 112 M C -1.449 174.736 176.300 -0.191 0.000 1.240 112 M CA -0.995 54.019 55.300 -0.477 0.000 0.831 112 M CB 2.938 35.152 32.600 -0.643 0.000 1.750 112 M HN 0.604 nan 8.290 nan 0.000 0.484 113 Y N -0.283 119.925 120.300 -0.153 0.000 2.485 113 Y HA 0.689 5.239 4.550 0.001 0.000 0.345 113 Y C -0.703 175.416 175.900 0.365 0.000 0.998 113 Y CA -0.181 57.984 58.100 0.109 0.000 1.059 113 Y CB 1.884 40.447 38.460 0.172 0.000 1.234 113 Y HN 0.705 nan 8.280 nan 0.000 0.461 114 S N 2.369 117.852 115.700 -0.362 0.000 2.672 114 S HA 0.653 5.123 4.470 -0.001 0.000 0.271 114 S C -1.861 172.488 174.600 -0.418 0.000 1.171 114 S CA -0.614 57.536 58.200 -0.082 0.000 0.817 114 S CB 1.318 64.784 63.200 0.444 0.000 1.150 114 S HN 0.776 nan 8.310 nan 0.000 0.478 115 S N 0.484 116.072 115.700 -0.187 0.000 2.538 115 S HA 0.687 5.157 4.470 -0.001 0.000 0.288 115 S C -0.366 173.916 174.600 -0.530 0.000 1.108 115 S CA -0.031 57.937 58.200 -0.386 0.000 0.971 115 S CB 1.371 64.502 63.200 -0.114 0.000 1.041 115 S HN 1.274 nan 8.310 nan 0.000 0.483 116 A N 3.444 125.670 122.820 -0.991 0.000 3.029 116 A HA 0.596 4.916 4.320 -0.001 0.000 0.251 116 A C 0.787 178.149 177.584 -0.370 0.000 1.749 116 A CA 0.335 51.888 52.037 -0.806 0.000 1.386 116 A CB -1.384 16.887 19.000 -1.215 0.000 1.043 116 A HN 1.181 nan 8.150 nan 0.000 0.638 117 G N -1.277 107.405 108.800 -0.198 0.000 2.606 117 G HA2 0.383 4.342 3.960 -0.001 0.000 0.300 117 G HA3 0.383 4.342 3.960 -0.001 0.000 0.300 117 G C 0.277 175.129 174.900 -0.080 0.000 1.360 117 G CA 0.115 45.167 45.100 -0.080 0.000 0.783 117 G HN 0.201 nan 8.290 nan 0.000 0.484 118 E N -1.475 118.655 120.200 -0.116 0.000 2.077 118 E HA -0.005 4.345 4.350 -0.001 0.000 0.193 118 E C -0.250 175.988 176.600 -0.603 0.000 0.989 118 E CA 1.143 57.297 56.400 -0.411 0.000 0.800 118 E CB -0.000 29.369 29.700 -0.552 0.000 0.746 118 E HN 0.453 nan 8.360 nan 0.000 0.452 119 Y N -0.829 119.487 120.300 0.026 0.000 2.633 119 Y HA 0.249 4.799 4.550 0.000 0.000 0.339 119 Y C 0.485 176.507 175.900 0.203 0.000 1.045 119 Y CA -1.075 57.035 58.100 0.016 0.000 1.098 119 Y CB 1.471 39.788 38.460 -0.238 0.000 1.296 119 Y HN -0.169 nan 8.280 nan 0.000 0.494 120 T N -3.250 111.553 114.554 0.415 0.000 2.816 120 T HA 0.094 4.444 4.350 -0.001 0.000 0.282 120 T C 0.883 175.888 174.700 0.508 0.000 0.993 120 T CA -0.661 61.707 62.100 0.446 0.000 0.994 120 T CB 0.676 69.869 68.868 0.542 0.000 1.025 120 T HN 0.844 nan 8.240 nan 0.000 0.529 121 c N 0.650 119.510 118.600 0.433 0.000 2.409 121 c HA 0.166 4.735 4.570 -0.001 0.000 0.284 121 c C 2.866 177.156 174.090 0.333 0.000 1.354 121 c CA 0.653 57.186 56.329 0.340 0.000 1.787 121 c CB -2.075 40.548 42.510 0.189 0.000 1.900 121 c HN 0.981 nan 8.230 nan 0.000 0.520 122 A N -0.824 122.205 122.820 0.348 0.000 2.308 122 A HA 0.491 4.811 4.320 -0.001 0.000 0.217 122 A C 1.648 179.414 177.584 0.303 0.000 1.216 122 A CA 1.042 53.308 52.037 0.382 0.000 0.864 122 A CB -0.338 18.947 19.000 0.475 0.000 0.902 122 A HN 1.128 nan 8.150 nan 0.000 0.499 123 G N -2.076 106.867 108.800 0.238 0.000 2.148 123 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.203 123 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.203 123 G C -0.137 174.653 174.900 -0.184 0.000 0.993 123 G CA 0.055 45.084 45.100 -0.118 0.000 0.661 123 G HN 0.352 nan 8.290 nan 0.000 0.518 124 Y N 0.132 120.476 120.300 0.074 0.000 2.458 124 Y HA 0.567 5.116 4.550 -0.002 0.000 0.322 124 Y C -1.769 174.197 175.900 0.109 0.000 1.259 124 Y CA -2.535 55.587 58.100 0.038 0.000 1.302 124 Y CB 0.474 38.903 38.460 -0.052 0.000 1.314 124 Y HN -0.080 nan 8.280 nan 0.000 0.509 125 P HA 0.027 nan 4.420 nan 0.000 0.261 125 P C -0.197 177.147 177.300 0.074 0.000 1.173 125 P CA 0.427 63.573 63.100 0.076 0.000 0.760 125 P CB 0.358 32.039 31.700 -0.032 0.000 0.783 126 G N 0.895 109.703 108.800 0.013 0.000 2.568 126 G HA2 0.379 4.338 3.960 -0.001 0.000 0.313 126 G HA3 0.379 4.338 3.960 -0.001 0.000 0.313 126 G C 0.336 175.239 174.900 0.004 0.000 1.227 126 G CA -0.490 44.628 45.100 0.031 0.000 0.979 126 G HN 0.306 nan 8.290 nan 0.000 0.486 127 S N -0.528 115.214 115.700 0.070 0.000 2.556 127 S HA 0.072 4.541 4.470 -0.001 0.000 0.216 127 S C 0.629 175.258 174.600 0.047 0.000 0.970 127 S CA -0.400 57.863 58.200 0.105 0.000 0.912 127 S CB -0.070 63.314 63.200 0.307 0.000 0.790 127 S HN 0.380 nan 8.310 nan 0.000 0.504 128 L N 2.747 123.959 121.223 -0.018 0.000 2.534 128 L HA 0.437 4.776 4.340 -0.001 0.000 0.271 128 L C 1.186 178.020 176.870 -0.060 0.000 1.178 128 L CA 1.090 55.900 54.840 -0.050 0.000 0.907 128 L CB -0.530 41.476 42.059 -0.090 0.000 1.164 128 L HN 0.365 nan 8.230 nan 0.000 0.482 129 G N 4.337 113.106 108.800 -0.051 0.000 2.184 129 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.264 129 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.264 129 G C 0.816 175.678 174.900 -0.064 0.000 0.975 129 G CA 0.599 45.664 45.100 -0.058 0.000 0.642 129 G HN 0.639 nan 8.290 nan 0.000 0.536 130 R N -0.292 120.170 120.500 -0.063 0.000 2.776 130 R HA 0.399 4.739 4.340 -0.001 0.000 0.391 130 R C 1.035 177.282 176.300 -0.088 0.000 1.116 130 R CA -0.081 55.965 56.100 -0.090 0.000 1.056 130 R CB 0.404 30.640 30.300 -0.107 0.000 1.369 130 R HN 0.298 nan 8.270 nan 0.000 0.590 131 E N 1.464 121.625 120.200 -0.064 0.000 2.046 131 E HA -0.140 4.210 4.350 -0.001 0.000 0.190 131 E C 1.219 177.768 176.600 -0.084 0.000 0.982 131 E CA 1.227 57.593 56.400 -0.057 0.000 0.800 131 E CB 0.232 29.900 29.700 -0.054 0.000 0.756 131 E HN 0.338 nan 8.360 nan 0.000 0.449 132 E N 0.546 120.691 120.200 -0.092 0.000 2.038 132 E HA -0.229 4.121 4.350 -0.001 0.000 0.195 132 E C 1.985 178.496 176.600 -0.149 0.000 1.000 132 E CA 1.413 57.760 56.400 -0.088 0.000 0.803 132 E CB -0.097 29.565 29.700 -0.064 0.000 0.750 132 E HN 0.233 nan 8.360 nan 0.000 0.448 133 E N 1.038 121.070 120.200 -0.279 0.000 2.058 133 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 133 E C 1.743 178.004 176.600 -0.565 0.000 0.997 133 E CA 1.640 57.646 56.400 -0.657 0.000 0.801 133 E CB -0.132 29.103 29.700 -0.775 0.000 0.746 133 E HN 0.217 nan 8.360 nan 0.000 0.450 134 D N 0.106 120.309 120.400 -0.329 0.000 2.117 134 D HA -0.064 4.575 4.640 -0.001 0.000 0.198 134 D C 1.872 178.086 176.300 -0.143 0.000 0.982 134 D CA 1.476 55.315 54.000 -0.270 0.000 0.828 134 D CB -0.471 40.267 40.800 -0.103 0.000 0.967 134 D HN 0.216 nan 8.370 nan 0.000 0.464 135 A N 0.605 123.443 122.820 0.030 0.000 1.883 135 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 135 A C 2.166 179.837 177.584 0.144 0.000 1.186 135 A CA 1.978 54.108 52.037 0.156 0.000 0.624 135 A CB -0.746 18.270 19.000 0.026 0.000 0.822 135 A HN 0.150 nan 8.150 nan 0.000 0.444 136 Q N -1.104 118.744 119.800 0.080 0.000 2.084 136 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 136 Q C 1.717 177.854 176.000 0.229 0.000 0.978 136 Q CA 2.058 57.957 55.803 0.160 0.000 0.844 136 Q CB -0.624 28.246 28.738 0.219 0.000 0.898 136 Q HN 0.655 nan 8.270 nan 0.000 0.426 137 F N -0.401 119.588 119.950 0.064 0.000 2.126 137 F HA -0.222 4.305 4.527 -0.001 0.000 0.299 137 F C 1.273 177.061 175.800 -0.020 0.000 1.096 137 F CA 1.421 59.453 58.000 0.053 0.000 1.255 137 F CB -0.274 38.653 39.000 -0.121 0.000 0.997 137 F HN 0.121 nan 8.300 nan 0.000 0.479 138 F N 0.570 120.613 119.950 0.154 0.000 2.186 138 F HA 0.006 4.532 4.527 -0.001 0.000 0.299 138 F C 2.591 178.372 175.800 -0.031 0.000 1.090 138 F CA 0.952 58.955 58.000 0.006 0.000 1.307 138 F CB -1.606 37.443 39.000 0.082 0.000 1.019 138 F HN 0.078 nan 8.300 nan 0.000 0.489 139 A N 0.396 123.324 122.820 0.180 0.000 1.873 139 A HA -0.174 4.146 4.320 -0.001 0.000 0.215 139 A C 2.145 179.762 177.584 0.056 0.000 1.186 139 A CA 1.759 53.865 52.037 0.116 0.000 0.616 139 A CB -0.829 18.232 19.000 0.101 0.000 0.823 139 A HN 0.307 nan 8.150 nan 0.000 0.442 140 N N 0.842 119.552 118.700 0.016 0.000 2.149 140 N HA -0.139 4.601 4.740 -0.001 0.000 0.188 140 N C 0.524 175.990 175.510 -0.072 0.000 1.019 140 N CA 1.591 54.624 53.050 -0.028 0.000 0.857 140 N CB -0.606 37.861 38.487 -0.032 0.000 0.997 140 N HN 0.561 nan 8.380 nan 0.000 0.426 141 N N 0.573 119.183 118.700 -0.150 0.000 2.322 141 N HA 0.162 4.902 4.740 -0.001 0.000 0.216 141 N C -0.636 174.931 175.510 0.096 0.000 1.144 141 N CA -0.073 52.922 53.050 -0.092 0.000 0.830 141 N CB 0.191 38.521 38.487 -0.262 0.000 1.034 141 N HN 0.083 nan 8.380 nan 0.000 0.484 142 R N -0.848 119.719 120.500 0.111 0.000 3.267 142 R HA -0.133 4.207 4.340 -0.001 0.000 0.254 142 R C -0.987 175.525 176.300 0.354 0.000 0.993 142 R CA 0.104 56.317 56.100 0.188 0.000 0.670 142 R CB -2.328 28.056 30.300 0.141 0.000 1.125 142 R HN 0.010 nan 8.270 nan 0.000 0.434 143 V N 0.770 120.857 119.914 0.288 0.000 2.607 143 V HA 0.093 4.212 4.120 -0.001 0.000 0.289 143 V C 1.172 177.406 176.094 0.233 0.000 1.053 143 V CA 0.008 62.461 62.300 0.255 0.000 0.996 143 V CB 1.691 33.572 31.823 0.096 0.000 0.995 143 V HN 0.282 nan 8.190 nan 0.000 0.476 144 D N 1.931 122.492 120.400 0.269 0.000 2.417 144 D HA 0.115 4.754 4.640 -0.001 0.000 0.207 144 D C -0.440 176.120 176.300 0.435 0.000 1.075 144 D CA 0.683 54.895 54.000 0.354 0.000 0.851 144 D CB 0.994 42.041 40.800 0.412 0.000 0.976 144 D HN 0.514 nan 8.370 nan 0.000 0.505 145 Y N 0.880 121.262 120.300 0.137 0.000 2.442 145 Y HA 0.414 4.963 4.550 -0.001 0.000 0.330 145 Y C -2.107 173.749 175.900 -0.074 0.000 1.100 145 Y CA -1.225 56.933 58.100 0.097 0.000 1.034 145 Y CB 1.470 39.961 38.460 0.052 0.000 1.285 145 Y HN -0.240 nan 8.280 nan 0.000 0.440 146 L N 6.880 127.970 121.223 -0.221 0.000 2.343 146 L HA 0.535 4.874 4.340 -0.001 0.000 0.278 146 L C -1.084 175.684 176.870 -0.170 0.000 0.996 146 L CA -0.630 54.082 54.840 -0.212 0.000 0.831 146 L CB 1.300 43.211 42.059 -0.247 0.000 1.232 146 L HN 0.645 nan 8.230 nan 0.000 0.413 147 K N 4.335 124.731 120.400 -0.007 0.000 2.285 147 K HA 0.215 4.534 4.320 -0.001 0.000 0.286 147 K C -1.771 174.867 176.600 0.062 0.000 1.072 147 K CA -0.407 55.929 56.287 0.081 0.000 0.913 147 K CB 0.492 33.150 32.500 0.263 0.000 1.067 147 K HN 0.610 nan 8.250 nan 0.000 0.479 148 Y N 3.857 124.096 120.300 -0.102 0.000 2.464 148 Y HA 0.387 4.936 4.550 -0.001 0.000 0.326 148 Y C -0.274 175.597 175.900 -0.049 0.000 0.969 148 Y CA -0.991 57.070 58.100 -0.066 0.000 1.270 148 Y CB 0.736 39.303 38.460 0.179 0.000 1.103 148 Y HN 0.745 nan 8.280 nan 0.000 0.491 149 A N 3.498 126.108 122.820 -0.350 0.000 2.275 149 A HA 0.314 4.633 4.320 -0.001 0.000 0.282 149 A C 0.412 177.775 177.584 -0.368 0.000 1.275 149 A CA -0.134 51.724 52.037 -0.297 0.000 0.842 149 A CB 0.358 19.280 19.000 -0.130 0.000 1.280 149 A HN 0.733 nan 8.150 nan 0.000 0.508 150 N N -2.215 116.227 118.700 -0.430 0.000 2.241 150 N HA 0.151 4.890 4.740 -0.001 0.000 0.238 150 N C -1.114 174.254 175.510 -0.237 0.000 1.244 150 N CA -0.200 52.555 53.050 -0.492 0.000 0.880 150 N CB 0.078 37.917 38.487 -1.079 0.000 1.179 150 N HN 0.520 nan 8.380 nan 0.000 0.513 151 c N 0.858 119.430 118.600 -0.046 0.000 2.536 151 c HA 0.266 4.836 4.570 -0.001 0.000 0.396 151 c C 0.097 174.210 174.090 0.039 0.000 1.279 151 c CA -0.010 56.314 56.329 -0.009 0.000 2.148 151 c CB -1.538 41.024 42.510 0.087 0.000 2.584 151 c HN 0.661 nan 8.230 nan 0.000 0.579 152 Y N 1.380 121.728 120.300 0.080 0.000 3.078 152 Y HA -0.243 4.306 4.550 -0.002 0.000 0.202 152 Y C 1.099 177.004 175.900 0.007 0.000 1.322 152 Y CA 0.690 58.834 58.100 0.074 0.000 1.118 152 Y CB -1.900 36.656 38.460 0.159 0.000 1.343 152 Y HN 0.912 nan 8.280 nan 0.000 0.499 153 N N 0.461 119.201 118.700 0.066 0.000 2.434 153 N HA 0.035 4.774 4.740 -0.001 0.000 0.196 153 N C 0.161 175.719 175.510 0.080 0.000 1.183 153 N CA 0.505 53.571 53.050 0.027 0.000 0.849 153 N CB 0.045 38.523 38.487 -0.016 0.000 0.992 153 N HN 0.487 nan 8.380 nan 0.000 0.460 154 K N -0.831 119.635 120.400 0.111 0.000 3.035 154 K HA -0.187 4.133 4.320 -0.001 0.000 0.262 154 K C 0.749 177.414 176.600 0.108 0.000 1.024 154 K CA 0.386 56.729 56.287 0.094 0.000 0.748 154 K CB -2.035 30.485 32.500 0.033 0.000 1.247 154 K HN 0.563 nan 8.250 nan 0.000 0.482 155 G N 0.385 109.311 108.800 0.210 0.000 2.153 155 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.252 155 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.252 155 G C 0.043 174.993 174.900 0.083 0.000 0.994 155 G CA 0.623 45.830 45.100 0.178 0.000 0.698 155 G HN 0.543 nan 8.290 nan 0.000 0.521 156 Q N -0.425 119.485 119.800 0.184 0.000 3.122 156 Q HA 0.528 4.868 4.340 -0.001 0.000 0.360 156 Q C 0.168 176.289 176.000 0.201 0.000 1.300 156 Q CA -0.027 55.833 55.803 0.095 0.000 0.982 156 Q CB -0.191 28.566 28.738 0.032 0.000 1.534 156 Q HN 0.829 nan 8.270 nan 0.000 0.474 157 F N -4.114 115.832 119.950 -0.007 0.000 2.831 157 F HA 0.765 5.292 4.527 -0.000 0.000 0.318 157 F C 0.602 176.409 175.800 0.012 0.000 1.174 157 F CA -0.321 57.688 58.000 0.016 0.000 0.918 157 F CB 0.555 39.584 39.000 0.049 0.000 1.364 157 F HN 0.029 nan 8.300 nan 0.000 0.475 158 G N 0.199 108.980 108.800 -0.032 0.000 2.316 158 G HA2 0.169 4.129 3.960 -0.001 0.000 0.203 158 G HA3 0.169 4.129 3.960 -0.001 0.000 0.203 158 G C -0.057 174.821 174.900 -0.037 0.000 0.999 158 G CA 0.130 45.138 45.100 -0.153 0.000 0.649 158 G HN 1.629 nan 8.290 nan 0.000 0.489 159 T N -2.348 112.189 114.554 -0.030 0.000 2.906 159 T HA 0.717 5.067 4.350 -0.001 0.000 0.295 159 T C -1.836 172.838 174.700 -0.044 0.000 1.075 159 T CA -0.918 61.165 62.100 -0.028 0.000 1.005 159 T CB 3.115 71.947 68.868 -0.060 0.000 1.136 159 T HN -0.121 nan 8.240 nan 0.000 0.498 160 P HA -0.117 nan 4.420 nan 0.000 0.215 160 P C 1.452 178.483 177.300 -0.449 0.000 1.157 160 P CA 1.114 64.084 63.100 -0.216 0.000 0.874 160 P CB 0.168 31.783 31.700 -0.142 0.000 0.790 161 E N -0.487 119.543 120.200 -0.283 0.000 2.038 161 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 161 E C 1.999 178.518 176.600 -0.135 0.000 1.000 161 E CA 1.124 57.384 56.400 -0.232 0.000 0.803 161 E CB -0.585 29.058 29.700 -0.095 0.000 0.750 161 E HN 0.133 nan 8.360 nan 0.000 0.448 162 I N 0.258 120.780 120.570 -0.079 0.000 2.286 162 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 162 I C 2.182 178.262 176.117 -0.062 0.000 1.115 162 I CA 1.118 62.405 61.300 -0.021 0.000 1.392 162 I CB 0.001 37.982 38.000 -0.031 0.000 1.065 162 I HN 0.056 nan 8.210 nan 0.000 0.418 163 S N -0.069 115.551 115.700 -0.133 0.000 2.383 163 S HA -0.220 4.250 4.470 -0.001 0.000 0.227 163 S C 1.786 176.164 174.600 -0.371 0.000 1.026 163 S CA 1.337 59.471 58.200 -0.110 0.000 0.981 163 S CB -0.482 62.726 63.200 0.012 0.000 0.818 163 S HN 0.650 nan 8.310 nan 0.000 0.472 164 Y N 2.253 121.942 120.300 -1.018 0.000 2.128 164 Y HA -0.236 4.313 4.550 -0.001 0.000 0.284 164 Y C 2.405 178.043 175.900 -0.436 0.000 1.154 164 Y CA 1.971 59.419 58.100 -1.086 0.000 1.149 164 Y CB -0.549 37.217 38.460 -1.156 0.000 0.976 164 Y HN 0.348 nan 8.280 nan 0.000 0.505 165 H N -0.024 118.860 119.070 -0.309 0.000 2.389 165 H HA -0.091 4.464 4.556 -0.001 0.000 0.299 165 H C 2.406 177.605 175.328 -0.216 0.000 1.081 165 H CA 1.684 57.565 56.048 -0.280 0.000 1.345 165 H CB -0.294 29.397 29.762 -0.119 0.000 1.393 165 H HN 0.369 nan 8.280 nan 0.000 0.520 166 R N 0.163 120.622 120.500 -0.068 0.000 2.091 166 R HA -0.166 4.174 4.340 -0.001 0.000 0.238 166 R C 1.637 177.827 176.300 -0.184 0.000 1.136 166 R CA 1.462 57.473 56.100 -0.148 0.000 0.959 166 R CB -0.172 29.995 30.300 -0.221 0.000 0.856 166 R HN 0.256 nan 8.270 nan 0.000 0.437 167 Y N -0.106 120.197 120.300 0.005 0.000 2.475 167 Y HA 0.034 4.583 4.550 -0.001 0.000 0.289 167 Y C 2.228 178.195 175.900 0.113 0.000 1.121 167 Y CA 0.897 59.101 58.100 0.173 0.000 1.257 167 Y CB 0.139 38.734 38.460 0.225 0.000 1.026 167 Y HN 0.034 nan 8.280 nan 0.000 0.555 168 K N 0.564 120.936 120.400 -0.047 0.000 2.148 168 K HA -0.139 4.181 4.320 -0.001 0.000 0.204 168 K C 2.261 178.820 176.600 -0.068 0.000 1.050 168 K CA 0.896 57.086 56.287 -0.161 0.000 0.942 168 K CB -0.180 32.032 32.500 -0.480 0.000 0.724 168 K HN 0.249 nan 8.250 nan 0.000 0.446 169 A N 1.280 124.072 122.820 -0.048 0.000 1.873 169 A HA -0.254 4.065 4.320 -0.001 0.000 0.218 169 A C 2.092 179.630 177.584 -0.076 0.000 1.193 169 A CA 2.107 54.117 52.037 -0.046 0.000 0.629 169 A CB -0.593 18.385 19.000 -0.036 0.000 0.826 169 A HN 0.459 nan 8.150 nan 0.000 0.447 170 M N -0.347 119.203 119.600 -0.083 0.000 2.254 170 M HA -0.006 4.473 4.480 -0.001 0.000 0.265 170 M C 2.192 178.221 176.300 -0.453 0.000 1.066 170 M CA 1.922 57.053 55.300 -0.282 0.000 1.123 170 M CB -0.661 31.622 32.600 -0.530 0.000 1.388 170 M HN 0.390 nan 8.290 nan 0.000 0.425 171 S N 0.070 115.553 115.700 -0.362 0.000 2.356 171 S HA -0.167 4.302 4.470 -0.001 0.000 0.223 171 S C 1.573 176.075 174.600 -0.163 0.000 1.032 171 S CA 1.919 59.899 58.200 -0.366 0.000 1.005 171 S CB -0.464 62.734 63.200 -0.003 0.000 0.867 171 S HN 0.568 nan 8.310 nan 0.000 0.449 172 D N 1.282 121.625 120.400 -0.095 0.000 2.117 172 D HA 0.046 4.686 4.640 -0.001 0.000 0.198 172 D C 2.213 178.471 176.300 -0.070 0.000 0.982 172 D CA 1.270 55.241 54.000 -0.049 0.000 0.828 172 D CB -0.668 40.111 40.800 -0.034 0.000 0.967 172 D HN 0.478 nan 8.370 nan 0.000 0.464 173 A N 0.482 123.238 122.820 -0.107 0.000 1.933 173 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 173 A C 2.340 179.874 177.584 -0.084 0.000 1.175 173 A CA 0.894 52.877 52.037 -0.091 0.000 0.628 173 A CB -0.724 18.213 19.000 -0.106 0.000 0.814 173 A HN 0.207 nan 8.150 nan 0.000 0.444 174 L N -0.238 120.900 121.223 -0.142 0.000 2.056 174 L HA -0.179 4.161 4.340 -0.001 0.000 0.207 174 L C 2.590 179.424 176.870 -0.059 0.000 1.078 174 L CA 1.437 56.211 54.840 -0.111 0.000 0.749 174 L CB -0.585 41.346 42.059 -0.214 0.000 0.901 174 L HN 0.573 nan 8.230 nan 0.000 0.433 175 N N 0.652 119.317 118.700 -0.058 0.000 2.166 175 N HA -0.245 4.495 4.740 -0.001 0.000 0.186 175 N C 1.911 177.412 175.510 -0.016 0.000 1.019 175 N CA 1.224 54.256 53.050 -0.029 0.000 0.856 175 N CB 0.095 38.577 38.487 -0.008 0.000 0.993 175 N HN 0.290 nan 8.380 nan 0.000 0.426 176 K N 0.258 120.649 120.400 -0.015 0.000 2.147 176 K HA -0.101 4.218 4.320 -0.001 0.000 0.205 176 K C 1.775 178.379 176.600 0.008 0.000 1.049 176 K CA 1.639 57.923 56.287 -0.003 0.000 0.936 176 K CB -0.182 32.314 32.500 -0.006 0.000 0.722 176 K HN 0.339 nan 8.250 nan 0.000 0.446 177 T N -2.935 111.626 114.554 0.011 0.000 3.113 177 T HA 0.032 4.382 4.350 -0.001 0.000 0.263 177 T C 1.398 176.113 174.700 0.025 0.000 1.143 177 T CA 1.023 63.141 62.100 0.029 0.000 1.090 177 T CB -0.218 68.678 68.868 0.046 0.000 0.922 177 T HN 0.415 nan 8.240 nan 0.000 0.521 178 G N 1.508 110.316 108.800 0.013 0.000 2.228 178 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.270 178 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.270 178 G C 0.196 175.105 174.900 0.014 0.000 0.976 178 G CA 0.418 45.523 45.100 0.009 0.000 0.636 178 G HN 0.891 nan 8.290 nan 0.000 0.542 179 R N 1.240 121.755 120.500 0.025 0.000 2.308 179 R HA 0.504 4.843 4.340 -0.001 0.000 0.305 179 R C -2.349 173.975 176.300 0.040 0.000 1.053 179 R CA -1.756 54.368 56.100 0.039 0.000 0.957 179 R CB 0.702 31.038 30.300 0.060 0.000 1.022 179 R HN 0.030 nan 8.270 nan 0.000 0.461 180 P HA 0.009 nan 4.420 nan 0.000 0.266 180 P C -1.336 176.029 177.300 0.109 0.000 1.215 180 P CA -0.031 63.104 63.100 0.059 0.000 0.763 180 P CB 0.817 32.562 31.700 0.076 0.000 0.806 181 V N 5.192 125.161 119.914 0.091 0.000 2.525 181 V HA 0.256 4.376 4.120 -0.001 0.000 0.299 181 V C -0.360 175.833 176.094 0.166 0.000 1.034 181 V CA -0.730 61.653 62.300 0.139 0.000 0.863 181 V CB 1.513 33.373 31.823 0.061 0.000 0.999 181 V HN 0.354 nan 8.190 nan 0.000 0.423 182 F N 5.912 125.923 119.950 0.103 0.000 2.494 182 F HA 0.324 4.851 4.527 -0.000 0.000 0.369 182 F C -0.342 175.367 175.800 -0.151 0.000 1.098 182 F CA -0.175 57.840 58.000 0.026 0.000 1.154 182 F CB 0.147 39.182 39.000 0.058 0.000 1.103 182 F HN 0.560 nan 8.300 nan 0.000 0.549 183 Y N 5.842 126.048 120.300 -0.156 0.000 2.404 183 Y HA 0.337 4.887 4.550 -0.001 0.000 0.344 183 Y C -0.431 175.399 175.900 -0.116 0.000 0.970 183 Y CA -1.133 56.892 58.100 -0.125 0.000 1.180 183 Y CB 0.784 39.238 38.460 -0.011 0.000 1.138 183 Y HN 0.465 nan 8.280 nan 0.000 0.510 184 S N 7.588 123.146 115.700 -0.237 0.000 2.520 184 S HA 0.509 4.979 4.470 -0.001 0.000 0.324 184 S C -1.103 173.334 174.600 -0.272 0.000 1.069 184 S CA -0.687 57.377 58.200 -0.226 0.000 1.121 184 S CB -0.209 62.850 63.200 -0.235 0.000 0.971 184 S HN 0.536 nan 8.310 nan 0.000 0.463 185 L N 4.069 125.091 121.223 -0.335 0.000 2.397 185 L HA 0.394 4.733 4.340 -0.001 0.000 0.271 185 L C 0.430 177.161 176.870 -0.232 0.000 1.148 185 L CA 0.056 54.682 54.840 -0.356 0.000 0.825 185 L CB 1.007 42.790 42.059 -0.460 0.000 1.117 185 L HN 0.872 nan 8.230 nan 0.000 0.456 186 C N 4.334 123.465 119.300 -0.282 0.000 3.465 186 C HA 0.324 4.784 4.460 -0.001 0.000 0.193 186 C C 0.967 175.566 174.990 -0.651 0.000 1.515 186 C CA -0.594 58.254 59.018 -0.283 0.000 1.340 186 C CB -1.335 26.337 27.740 -0.112 0.000 1.928 186 C HN 0.902 nan 8.230 nan 0.000 0.510 187 N N 0.009 118.305 118.700 -0.673 0.000 2.203 187 N HA 0.030 4.769 4.740 -0.001 0.000 0.207 187 N C 0.622 175.816 175.510 -0.527 0.000 1.130 187 N CA -0.063 52.498 53.050 -0.814 0.000 0.861 187 N CB -0.082 38.103 38.487 -0.503 0.000 1.005 187 N HN 0.767 nan 8.380 nan 0.000 0.507 188 W N -0.075 121.225 121.300 -0.000 0.000 3.456 188 W HA -0.187 4.473 4.660 -0.000 0.000 0.314 188 W C 1.018 177.569 176.519 0.054 0.000 1.192 188 W CA 0.382 57.749 57.345 0.036 0.000 0.654 188 W CB -2.417 27.070 29.460 0.045 0.000 2.251 188 W HN 0.491 nan 8.180 nan 0.000 1.360 189 G N -0.120 108.769 108.800 0.148 0.000 2.159 189 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.256 189 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.256 189 G C 0.320 175.303 174.900 0.139 0.000 0.977 189 G CA 0.552 45.730 45.100 0.129 0.000 0.652 189 G HN 0.489 nan 8.290 nan 0.000 0.531 190 Q N 0.722 120.624 119.800 0.170 0.000 2.300 190 Q HA 0.349 4.689 4.340 -0.001 0.000 0.280 190 Q C 0.399 176.563 176.000 0.273 0.000 1.033 190 Q CA 0.652 56.592 55.803 0.230 0.000 0.903 190 Q CB 0.139 29.015 28.738 0.231 0.000 1.195 190 Q HN 0.377 nan 8.270 nan 0.000 0.386 191 D N 3.402 123.964 120.400 0.269 0.000 2.800 191 D HA -0.220 4.420 4.640 -0.001 0.000 0.232 191 D C -0.319 176.180 176.300 0.331 0.000 1.137 191 D CA 1.083 55.254 54.000 0.286 0.000 0.718 191 D CB -1.366 39.604 40.800 0.284 0.000 1.084 191 D HN 0.804 nan 8.370 nan 0.000 0.432 192 L N -1.507 119.792 121.223 0.127 0.000 3.632 192 L HA -0.259 4.081 4.340 -0.001 0.000 0.510 192 L C 1.753 178.199 176.870 -0.707 0.000 1.299 192 L CA 0.764 55.451 54.840 -0.255 0.000 0.829 192 L CB -2.282 39.676 42.059 -0.168 0.000 1.559 192 L HN 0.122 nan 8.230 nan 0.000 0.857 193 T N -0.634 113.478 114.554 -0.737 0.000 2.759 193 T HA -0.205 4.145 4.350 -0.001 0.000 0.269 193 T C 1.483 175.155 174.700 -1.713 0.000 1.042 193 T CA 1.993 63.127 62.100 -1.611 0.000 1.140 193 T CB -0.305 67.888 68.868 -1.125 0.000 0.864 193 T HN 0.682 nan 8.240 nan 0.000 0.455 194 F N -0.003 119.402 119.950 -0.908 0.000 2.236 194 F HA -0.070 4.456 4.527 -0.001 0.000 0.302 194 F C 2.012 177.411 175.800 -0.668 0.000 1.073 194 F CA 0.454 58.020 58.000 -0.724 0.000 1.336 194 F CB -1.286 37.544 39.000 -0.284 0.000 1.040 194 F HN 0.177 nan 8.300 nan 0.000 0.507 195 Y N 0.132 119.827 120.300 -1.009 0.000 2.286 195 Y HA -0.127 4.422 4.550 -0.001 0.000 0.293 195 Y C 1.984 177.635 175.900 -0.416 0.000 1.124 195 Y CA 0.842 58.621 58.100 -0.535 0.000 1.178 195 Y CB -0.256 37.932 38.460 -0.453 0.000 1.010 195 Y HN 0.329 nan 8.280 nan 0.000 0.536 196 W N -2.272 118.795 121.300 -0.388 0.000 2.870 196 W HA 0.453 5.112 4.660 -0.001 0.000 0.358 196 W C 1.250 177.537 176.519 -0.385 0.000 1.043 196 W CA 0.592 57.734 57.345 -0.339 0.000 1.692 196 W CB -0.849 28.442 29.460 -0.282 0.000 1.100 196 W HN -0.035 nan 8.180 nan 0.000 0.557 197 G N 2.379 110.559 108.800 -1.034 0.000 2.402 197 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.216 197 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.216 197 G C 1.727 176.306 174.900 -0.535 0.000 1.162 197 G CA 2.178 46.610 45.100 -1.114 0.000 0.777 197 G HN 0.270 nan 8.290 nan 0.000 0.539 198 S N 0.768 116.185 115.700 -0.471 0.000 2.374 198 S HA -0.018 4.451 4.470 -0.001 0.000 0.227 198 S C 2.437 176.998 174.600 -0.065 0.000 1.037 198 S CA 1.745 59.923 58.200 -0.036 0.000 1.024 198 S CB -0.921 62.285 63.200 0.011 0.000 0.861 198 S HN 0.447 nan 8.310 nan 0.000 0.456 199 G N 1.297 110.056 108.800 -0.069 0.000 2.679 199 G HA2 0.228 4.188 3.960 -0.001 0.000 0.212 199 G HA3 0.228 4.188 3.960 -0.001 0.000 0.212 199 G C 1.284 176.080 174.900 -0.174 0.000 1.137 199 G CA 0.766 45.857 45.100 -0.015 0.000 0.787 199 G HN 0.903 nan 8.290 nan 0.000 0.534 200 I N -4.730 115.590 120.570 -0.416 0.000 4.557 200 I HA 0.720 4.889 4.170 -0.001 0.000 0.333 200 I C 0.407 175.979 176.117 -0.908 0.000 1.332 200 I CA -0.304 60.630 61.300 -0.609 0.000 1.240 200 I CB 0.781 38.705 38.000 -0.125 0.000 1.312 200 I HN 0.044 nan 8.210 nan 0.000 0.457 201 A N 1.057 123.388 122.820 -0.815 0.000 2.593 201 A HA 0.606 4.926 4.320 -0.001 0.000 0.290 201 A C -0.762 176.783 177.584 -0.064 0.000 1.126 201 A CA -0.554 51.294 52.037 -0.316 0.000 0.695 201 A CB 0.986 19.829 19.000 -0.262 0.000 1.290 201 A HN 0.167 nan 8.150 nan 0.000 0.414 202 N N -0.463 118.204 118.700 -0.056 0.000 2.414 202 N HA 0.202 4.942 4.740 -0.001 0.000 0.177 202 N C -0.066 175.352 175.510 -0.153 0.000 1.062 202 N CA 0.810 53.731 53.050 -0.214 0.000 0.890 202 N CB 0.590 38.519 38.487 -0.931 0.000 1.070 202 N HN 0.779 nan 8.380 nan 0.000 0.454 203 S N -0.283 115.361 115.700 -0.093 0.000 2.537 203 S HA 0.585 5.055 4.470 -0.001 0.000 0.271 203 S C -2.152 172.374 174.600 -0.124 0.000 1.148 203 S CA -1.162 56.901 58.200 -0.228 0.000 0.868 203 S CB 0.457 63.685 63.200 0.048 0.000 1.115 203 S HN 0.353 nan 8.310 nan 0.000 0.461 204 W N 1.082 122.300 121.300 -0.136 0.000 2.900 204 W HA 0.725 5.384 4.660 -0.001 0.000 0.336 204 W C -0.455 175.975 176.519 -0.149 0.000 1.064 204 W CA -1.080 56.121 57.345 -0.239 0.000 1.237 204 W CB 0.938 30.168 29.460 -0.383 0.000 1.391 204 W HN 0.550 nan 8.180 nan 0.000 0.468 205 R N 4.053 124.568 120.500 0.026 0.000 2.522 205 R HA 0.102 4.441 4.340 -0.001 0.000 0.284 205 R C 0.580 176.959 176.300 0.132 0.000 1.032 205 R CA -0.030 56.107 56.100 0.062 0.000 1.049 205 R CB 0.798 31.148 30.300 0.083 0.000 0.956 205 R HN 0.873 nan 8.270 nan 0.000 0.422 206 M N -1.104 118.582 119.600 0.143 0.000 2.313 206 M HA 0.192 4.672 4.480 -0.001 0.000 0.273 206 M C 0.034 176.442 176.300 0.181 0.000 1.049 206 M CA -0.461 54.949 55.300 0.183 0.000 1.004 206 M CB 0.236 32.940 32.600 0.174 0.000 1.461 206 M HN 0.358 nan 8.290 nan 0.000 0.514 207 S N -1.378 114.444 115.700 0.202 0.000 2.656 207 S HA 0.899 5.369 4.470 -0.001 0.000 0.273 207 S C 0.080 174.835 174.600 0.258 0.000 1.168 207 S CA -0.470 57.851 58.200 0.201 0.000 0.817 207 S CB 0.542 63.818 63.200 0.127 0.000 1.146 207 S HN 0.478 nan 8.310 nan 0.000 0.475 208 G N 0.160 109.041 108.800 0.135 0.000 2.634 208 G HA2 0.436 4.395 3.960 -0.001 0.000 0.255 208 G HA3 0.436 4.395 3.960 -0.001 0.000 0.255 208 G C -0.843 174.105 174.900 0.080 0.000 1.205 208 G CA -0.449 44.644 45.100 -0.013 0.000 0.884 208 G HN 0.726 nan 8.290 nan 0.000 0.549 209 D N -0.841 119.603 120.400 0.073 0.000 2.472 209 D HA 0.120 4.760 4.640 -0.001 0.000 0.237 209 D C 0.735 177.083 176.300 0.079 0.000 1.141 209 D CA -0.129 53.952 54.000 0.135 0.000 0.875 209 D CB 1.476 42.384 40.800 0.180 0.000 1.192 209 D HN 0.116 nan 8.370 nan 0.000 0.450 210 V N 1.837 121.813 119.914 0.103 0.000 3.133 210 V HA 0.377 4.496 4.120 -0.001 0.000 0.305 210 V C 0.369 176.433 176.094 -0.051 0.000 1.084 210 V CA 0.353 62.684 62.300 0.052 0.000 1.089 210 V CB 1.736 33.637 31.823 0.129 0.000 1.073 210 V HN 0.682 nan 8.190 nan 0.000 0.477 211 T N 3.087 117.584 114.554 -0.094 0.000 2.883 211 T HA 0.607 4.957 4.350 -0.001 0.000 0.296 211 T C -0.079 174.557 174.700 -0.107 0.000 1.117 211 T CA -0.062 61.966 62.100 -0.121 0.000 1.006 211 T CB 1.544 70.341 68.868 -0.118 0.000 1.191 211 T HN 1.159 nan 8.240 nan 0.000 0.508 212 A N 2.924 125.696 122.820 -0.081 0.000 2.958 212 A HA 0.384 4.703 4.320 -0.001 0.000 0.247 212 A C 0.164 177.726 177.584 -0.036 0.000 1.679 212 A CA 0.120 52.115 52.037 -0.071 0.000 1.345 212 A CB -0.496 18.474 19.000 -0.050 0.000 1.013 212 A HN 0.561 nan 8.150 nan 0.000 0.641 213 E N -0.945 119.229 120.200 -0.043 0.000 2.248 213 E HA 0.293 4.643 4.350 -0.001 0.000 0.267 213 E C -0.307 176.314 176.600 0.033 0.000 0.877 213 E CA -0.613 55.796 56.400 0.015 0.000 0.759 213 E CB 1.356 31.033 29.700 -0.038 0.000 1.182 213 E HN 0.304 nan 8.360 nan 0.000 0.418 214 F N 2.160 122.093 119.950 -0.028 0.000 2.187 214 F HA -0.132 4.394 4.527 -0.002 0.000 0.295 214 F C 2.043 177.808 175.800 -0.057 0.000 1.091 214 F CA 2.078 60.042 58.000 -0.058 0.000 1.308 214 F CB 0.447 39.453 39.000 0.011 0.000 1.030 214 F HN 0.551 nan 8.300 nan 0.000 0.487 215 T N -3.239 111.354 114.554 0.065 0.000 2.980 215 T HA 0.175 4.524 4.350 -0.001 0.000 0.252 215 T C 1.074 175.763 174.700 -0.018 0.000 0.962 215 T CA -0.447 61.649 62.100 -0.007 0.000 0.932 215 T CB -0.419 68.516 68.868 0.111 0.000 1.188 215 T HN 0.006 nan 8.240 nan 0.000 0.500 216 R N 3.244 123.693 120.500 -0.084 0.000 2.501 216 R HA 0.104 4.443 4.340 -0.001 0.000 0.319 216 R C -2.515 173.615 176.300 -0.283 0.000 0.913 216 R CA -0.865 54.974 56.100 -0.436 0.000 1.104 216 R CB -0.131 29.705 30.300 -0.774 0.000 0.901 216 R HN 0.245 nan 8.270 nan 0.000 0.407 217 P HA 0.061 nan 4.420 nan 0.000 0.271 217 P C -1.141 176.046 177.300 -0.187 0.000 1.218 217 P CA 0.029 63.039 63.100 -0.149 0.000 0.780 217 P CB 0.728 32.376 31.700 -0.086 0.000 0.901 218 D N 0.026 120.337 120.400 -0.148 0.000 2.879 218 D HA 0.083 4.723 4.640 -0.001 0.000 0.236 218 D C 0.872 177.090 176.300 -0.137 0.000 1.171 218 D CA -0.285 53.617 54.000 -0.164 0.000 0.868 218 D CB 1.799 42.493 40.800 -0.177 0.000 1.598 218 D HN 0.279 nan 8.370 nan 0.000 0.497 219 S N 3.101 118.721 115.700 -0.134 0.000 2.442 219 S HA -0.141 4.329 4.470 -0.001 0.000 0.236 219 S C 1.408 175.927 174.600 -0.135 0.000 1.007 219 S CA 0.742 58.875 58.200 -0.112 0.000 0.965 219 S CB -0.032 63.114 63.200 -0.090 0.000 0.773 219 S HN 0.500 nan 8.310 nan 0.000 0.504 220 R N -0.488 119.919 120.500 -0.155 0.000 2.299 220 R HA 0.235 4.574 4.340 -0.001 0.000 0.197 220 R C 0.419 176.645 176.300 -0.124 0.000 0.971 220 R CA 0.456 56.480 56.100 -0.127 0.000 1.030 220 R CB -0.066 30.139 30.300 -0.158 0.000 0.932 220 R HN 0.455 nan 8.270 nan 0.000 0.477 221 c N 2.204 120.725 118.600 -0.131 0.000 3.169 221 c HA 0.405 4.974 4.570 -0.001 0.000 0.232 221 c C -1.464 172.565 174.090 -0.102 0.000 1.316 221 c CA -2.202 54.063 56.329 -0.106 0.000 1.545 221 c CB 0.569 43.039 42.510 -0.066 0.000 1.785 221 c HN 0.253 nan 8.230 nan 0.000 0.454 222 P HA 0.005 nan 4.420 nan 0.000 0.221 222 P C 0.436 177.716 177.300 -0.033 0.000 1.150 222 P CA 0.699 63.752 63.100 -0.078 0.000 0.800 222 P CB -0.095 31.558 31.700 -0.078 0.000 0.787 223 c N 3.165 121.754 118.600 -0.018 0.000 2.566 223 c HA 0.185 4.754 4.570 -0.001 0.000 0.393 223 c C 1.122 175.211 174.090 -0.001 0.000 1.309 223 c CA -0.706 55.624 56.329 0.002 0.000 1.801 223 c CB -0.900 41.623 42.510 0.022 0.000 2.493 223 c HN 0.375 nan 8.230 nan 0.000 0.575 224 D N 2.185 122.585 120.400 0.000 0.000 2.414 224 D HA 0.234 4.873 4.640 -0.001 0.000 0.259 224 D C 1.418 177.734 176.300 0.026 0.000 1.269 224 D CA -0.023 53.983 54.000 0.009 0.000 1.028 224 D CB 0.135 40.941 40.800 0.010 0.000 1.093 224 D HN 0.495 nan 8.370 nan 0.000 0.545 225 G N -1.110 107.716 108.800 0.042 0.000 2.448 225 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.219 225 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.219 225 G C 0.921 175.867 174.900 0.076 0.000 1.127 225 G CA 0.569 45.703 45.100 0.058 0.000 0.766 225 G HN 0.485 nan 8.290 nan 0.000 0.552 226 D N -0.170 120.274 120.400 0.073 0.000 2.323 226 D HA 0.015 4.654 4.640 -0.001 0.000 0.209 226 D C 1.091 177.420 176.300 0.048 0.000 0.973 226 D CA 0.234 54.288 54.000 0.091 0.000 0.874 226 D CB 0.213 41.059 40.800 0.076 0.000 0.930 226 D HN 0.421 nan 8.370 nan 0.000 0.521 227 E N 0.890 121.082 120.200 -0.012 0.000 2.028 227 E HA 0.010 4.360 4.350 -0.001 0.000 0.275 227 E C 0.516 177.056 176.600 -0.101 0.000 1.171 227 E CA -0.372 55.950 56.400 -0.131 0.000 1.186 227 E CB -0.117 29.540 29.700 -0.072 0.000 1.256 227 E HN 0.281 nan 8.360 nan 0.000 0.474 228 Y N 0.178 120.501 120.300 0.039 0.000 2.421 228 Y HA 0.005 4.554 4.550 -0.001 0.000 0.292 228 Y C 0.870 176.839 175.900 0.115 0.000 1.136 228 Y CA 0.181 58.307 58.100 0.044 0.000 1.255 228 Y CB -0.078 38.364 38.460 -0.030 0.000 0.991 228 Y HN 0.142 nan 8.280 nan 0.000 0.552 229 D N 1.197 121.416 120.400 -0.301 0.000 2.564 229 D HA 0.119 4.759 4.640 -0.001 0.000 0.226 229 D C -1.072 175.219 176.300 -0.015 0.000 1.149 229 D CA -0.554 53.422 54.000 -0.040 0.000 0.994 229 D CB -0.211 40.529 40.800 -0.099 0.000 1.029 229 D HN 0.375 nan 8.370 nan 0.000 0.517 230 c N 3.587 122.232 118.600 0.074 0.000 2.388 230 c HA 0.385 4.955 4.570 -0.001 0.000 0.362 230 c C 1.305 175.481 174.090 0.143 0.000 1.266 230 c CA -0.603 55.781 56.329 0.091 0.000 2.028 230 c CB 0.272 42.848 42.510 0.109 0.000 2.440 230 c HN 0.491 nan 8.230 nan 0.000 0.547 231 K N 3.122 123.609 120.400 0.144 0.000 2.352 231 K HA 0.061 4.380 4.320 -0.001 0.000 0.194 231 K C -0.108 176.617 176.600 0.208 0.000 1.038 231 K CA 0.725 57.114 56.287 0.170 0.000 1.023 231 K CB 0.264 32.844 32.500 0.132 0.000 0.840 231 K HN 0.836 nan 8.250 nan 0.000 0.519 232 Y N 0.590 120.927 120.300 0.061 0.000 2.705 232 Y HA 0.252 4.802 4.550 -0.001 0.000 0.355 232 Y C 1.030 176.928 175.900 -0.002 0.000 1.039 232 Y CA -0.628 57.485 58.100 0.022 0.000 1.233 232 Y CB 0.881 39.349 38.460 0.013 0.000 1.103 232 Y HN -0.017 nan 8.280 nan 0.000 0.624 233 A N 3.239 126.199 122.820 0.233 0.000 1.917 233 A HA 0.079 4.399 4.320 -0.001 0.000 0.219 233 A C 1.680 179.213 177.584 -0.086 0.000 1.182 233 A CA 1.967 54.052 52.037 0.080 0.000 0.633 233 A CB -1.163 17.923 19.000 0.144 0.000 0.819 233 A HN 1.241 nan 8.150 nan 0.000 0.448 234 G N -1.381 107.297 108.800 -0.204 0.000 2.575 234 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.267 234 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.267 234 G C 0.122 174.980 174.900 -0.070 0.000 1.264 234 G CA 0.520 45.483 45.100 -0.229 0.000 0.935 234 G HN 1.928 nan 8.290 nan 0.000 0.568 235 F N -4.722 115.096 119.950 -0.221 0.000 2.985 235 F HA 0.721 5.247 4.527 -0.002 0.000 0.322 235 F C 0.591 176.395 175.800 0.007 0.000 1.187 235 F CA -0.403 57.517 58.000 -0.134 0.000 0.910 235 F CB 0.839 39.760 39.000 -0.133 0.000 1.411 235 F HN 0.941 nan 8.300 nan 0.000 0.492 236 H N -1.104 117.810 119.070 -0.260 0.000 2.839 236 H HA -0.174 4.381 4.556 -0.002 0.000 0.298 236 H C -0.564 174.648 175.328 -0.192 0.000 1.224 236 H CA 0.538 56.390 56.048 -0.326 0.000 1.144 236 H CB -1.752 27.679 29.762 -0.552 0.000 1.372 236 H HN 0.676 nan 8.280 nan 0.000 0.408 237 c N 2.049 120.623 118.600 -0.043 0.000 2.601 237 c HA 0.335 4.905 4.570 -0.001 0.000 0.409 237 c C 1.548 175.611 174.090 -0.045 0.000 1.293 237 c CA 0.078 56.388 56.329 -0.032 0.000 2.101 237 c CB 0.877 43.391 42.510 0.006 0.000 2.639 237 c HN 0.653 nan 8.230 nan 0.000 0.592 238 S N 2.556 118.216 115.700 -0.066 0.000 2.600 238 S HA 0.310 4.779 4.470 -0.001 0.000 0.265 238 S C 0.968 175.511 174.600 -0.094 0.000 1.325 238 S CA -0.451 57.690 58.200 -0.098 0.000 1.002 238 S CB 0.272 63.401 63.200 -0.120 0.000 0.921 238 S HN 0.584 nan 8.310 nan 0.000 0.554 239 I N 0.648 121.106 120.570 -0.187 0.000 2.151 239 I HA -0.203 3.966 4.170 -0.001 0.000 0.243 239 I C 2.418 178.462 176.117 -0.120 0.000 1.080 239 I CA 1.420 62.604 61.300 -0.194 0.000 1.339 239 I CB -0.295 37.409 38.000 -0.493 0.000 1.039 239 I HN 0.606 nan 8.210 nan 0.000 0.409 240 M N -0.210 119.175 119.600 -0.359 0.000 2.319 240 M HA -0.157 4.322 4.480 -0.001 0.000 0.265 240 M C 2.069 178.314 176.300 -0.093 0.000 1.068 240 M CA 1.266 56.399 55.300 -0.278 0.000 1.118 240 M CB -1.558 30.805 32.600 -0.395 0.000 1.395 240 M HN 0.381 nan 8.290 nan 0.000 0.435 241 N N 1.115 119.774 118.700 -0.067 0.000 2.120 241 N HA -0.117 4.622 4.740 -0.001 0.000 0.188 241 N C 1.650 177.170 175.510 0.016 0.000 1.024 241 N CA 1.272 54.313 53.050 -0.015 0.000 0.852 241 N CB 0.079 38.553 38.487 -0.021 0.000 1.003 241 N HN 0.354 nan 8.380 nan 0.000 0.424 242 I N 0.528 121.122 120.570 0.040 0.000 2.333 242 I HA -0.204 3.965 4.170 -0.001 0.000 0.246 242 I C 2.375 178.465 176.117 -0.044 0.000 1.106 242 I CA 0.325 61.648 61.300 0.039 0.000 1.411 242 I CB -0.211 37.862 38.000 0.123 0.000 1.082 242 I HN 0.109 nan 8.210 nan 0.000 0.420 243 L N 1.277 122.477 121.223 -0.038 0.000 2.042 243 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 243 L C 2.120 179.008 176.870 0.031 0.000 1.076 243 L CA 1.945 56.726 54.840 -0.099 0.000 0.749 243 L CB -0.846 41.190 42.059 -0.038 0.000 0.893 243 L HN 0.201 nan 8.230 nan 0.000 0.432 244 N N -0.094 118.635 118.700 0.049 0.000 2.188 244 N HA -0.172 4.568 4.740 -0.001 0.000 0.184 244 N C 1.801 177.343 175.510 0.053 0.000 1.018 244 N CA 1.283 54.374 53.050 0.068 0.000 0.858 244 N CB -0.133 38.385 38.487 0.051 0.000 0.989 244 N HN 0.425 nan 8.380 nan 0.000 0.426 245 K N 0.434 120.861 120.400 0.045 0.000 2.148 245 K HA 0.058 4.377 4.320 -0.001 0.000 0.204 245 K C 1.856 178.464 176.600 0.013 0.000 1.050 245 K CA 1.089 57.414 56.287 0.064 0.000 0.942 245 K CB -0.000 32.543 32.500 0.072 0.000 0.724 245 K HN 0.115 nan 8.250 nan 0.000 0.446 246 A N 1.057 123.861 122.820 -0.027 0.000 2.016 246 A HA 0.068 4.388 4.320 -0.001 0.000 0.217 246 A C 2.259 179.814 177.584 -0.049 0.000 1.162 246 A CA 1.179 53.172 52.037 -0.074 0.000 0.662 246 A CB -0.442 18.467 19.000 -0.153 0.000 0.812 246 A HN 0.278 nan 8.150 nan 0.000 0.450 247 A N 1.226 124.069 122.820 0.039 0.000 1.896 247 A HA -0.184 4.136 4.320 -0.001 0.000 0.220 247 A C 0.438 177.914 177.584 -0.180 0.000 1.206 247 A CA 2.194 54.237 52.037 0.010 0.000 0.647 247 A CB -1.728 17.207 19.000 -0.109 0.000 0.828 247 A HN 0.533 nan 8.150 nan 0.000 0.455 248 P HA 0.001 nan 4.420 nan 0.000 0.236 248 P C 1.224 178.265 177.300 -0.432 0.000 1.177 248 P CA 0.827 63.698 63.100 -0.382 0.000 0.773 248 P CB -0.110 31.266 31.700 -0.539 0.000 0.878 249 M N -0.961 118.399 119.600 -0.400 0.000 2.558 249 M HA 0.087 4.566 4.480 -0.001 0.000 0.255 249 M C 2.153 178.337 176.300 -0.194 0.000 1.113 249 M CA 0.967 56.007 55.300 -0.434 0.000 1.097 249 M CB -0.761 31.635 32.600 -0.341 0.000 1.426 249 M HN -0.060 nan 8.290 nan 0.000 0.488 250 G N 1.664 110.391 108.800 -0.122 0.000 2.469 250 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.219 250 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.219 250 G C 1.352 176.245 174.900 -0.013 0.000 1.150 250 G CA 1.037 46.120 45.100 -0.029 0.000 0.763 250 G HN 0.697 nan 8.290 nan 0.000 0.561 251 Q N -0.335 119.429 119.800 -0.060 0.000 2.439 251 Q HA -0.019 4.320 4.340 -0.001 0.000 0.211 251 Q C 1.170 177.174 176.000 0.007 0.000 0.978 251 Q CA 1.403 57.189 55.803 -0.027 0.000 0.897 251 Q CB -0.237 28.468 28.738 -0.057 0.000 0.956 251 Q HN 0.453 nan 8.270 nan 0.000 0.483 252 N N 0.048 118.758 118.700 0.016 0.000 2.214 252 N HA 0.308 5.047 4.740 -0.001 0.000 0.214 252 N C -0.906 174.718 175.510 0.190 0.000 1.132 252 N CA 0.243 53.355 53.050 0.103 0.000 0.856 252 N CB 1.354 39.930 38.487 0.149 0.000 1.020 252 N HN 0.366 nan 8.380 nan 0.000 0.509 253 A N -0.440 122.449 122.820 0.114 0.000 2.330 253 A HA 0.970 5.290 4.320 -0.001 0.000 0.329 253 A C 0.413 177.934 177.584 -0.105 0.000 1.135 253 A CA -0.263 51.798 52.037 0.040 0.000 0.817 253 A CB 1.205 20.257 19.000 0.086 0.000 1.269 253 A HN 0.183 nan 8.150 nan 0.000 0.469 254 G N -1.474 107.023 108.800 -0.505 0.000 2.321 254 G HA2 0.483 4.442 3.960 -0.001 0.000 0.296 254 G HA3 0.483 4.442 3.960 -0.001 0.000 0.296 254 G C -1.126 173.013 174.900 -1.268 0.000 1.287 254 G CA -0.175 44.570 45.100 -0.592 0.000 0.846 254 G HN 1.185 nan 8.290 nan 0.000 0.508 255 V N 1.534 121.112 119.914 -0.559 0.000 2.506 255 V HA 0.352 4.471 4.120 -0.001 0.000 0.296 255 V C 1.767 177.643 176.094 -0.363 0.000 1.004 255 V CA 2.380 64.500 62.300 -0.300 0.000 1.150 255 V CB 0.129 31.948 31.823 -0.006 0.000 0.911 255 V HN 2.549 nan 8.190 nan 0.000 0.476 256 G N 3.761 112.342 108.800 -0.365 0.000 2.213 256 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.236 256 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.236 256 G C 0.410 175.110 174.900 -0.334 0.000 0.991 256 G CA -0.114 44.857 45.100 -0.215 0.000 0.629 256 G HN 1.718 nan 8.290 nan 0.000 0.517 257 G N -0.680 107.658 108.800 -0.770 0.000 2.417 257 G HA2 0.511 4.470 3.960 -0.001 0.000 0.282 257 G HA3 0.511 4.470 3.960 -0.001 0.000 0.282 257 G C -0.771 173.519 174.900 -1.018 0.000 1.388 257 G CA -0.477 44.296 45.100 -0.545 0.000 1.276 257 G HN 0.446 nan 8.290 nan 0.000 0.602 258 W N 1.228 122.041 121.300 -0.811 0.000 2.706 258 W HA 0.475 5.134 4.660 -0.001 0.000 0.346 258 W C 0.084 175.796 176.519 -1.345 0.000 1.071 258 W CA -1.153 55.721 57.345 -0.785 0.000 1.206 258 W CB 1.573 30.795 29.460 -0.398 0.000 1.413 258 W HN 0.239 nan 8.180 nan 0.000 0.542 259 N N 2.318 120.676 118.700 -0.569 0.000 2.475 259 N HA 0.004 4.743 4.740 -0.001 0.000 0.267 259 N C -1.038 174.248 175.510 -0.374 0.000 1.169 259 N CA 0.241 52.971 53.050 -0.533 0.000 0.947 259 N CB 0.835 39.215 38.487 -0.178 0.000 1.061 259 N HN 0.372 nan 8.380 nan 0.000 0.466 260 D N 2.702 122.899 120.400 -0.338 0.000 2.349 260 D HA 0.178 4.817 4.640 -0.001 0.000 0.232 260 D C 0.391 176.614 176.300 -0.128 0.000 1.071 260 D CA -0.444 53.444 54.000 -0.186 0.000 0.832 260 D CB 0.748 41.483 40.800 -0.109 0.000 1.086 260 D HN 0.344 nan 8.370 nan 0.000 0.504 261 L N 2.584 123.678 121.223 -0.214 0.000 2.728 261 L HA 0.234 4.574 4.340 -0.001 0.000 0.235 261 L C 0.287 177.284 176.870 0.212 0.000 1.197 261 L CA -0.264 54.442 54.840 -0.224 0.000 0.992 261 L CB -0.886 40.580 42.059 -0.988 0.000 1.263 261 L HN 0.463 nan 8.230 nan 0.000 0.484 262 D N 0.280 120.818 120.400 0.230 0.000 10.757 262 D HA -0.185 4.455 4.640 -0.001 0.000 0.352 262 D C -0.248 176.298 176.300 0.411 0.000 3.129 262 D CA 0.362 54.547 54.000 0.309 0.000 2.630 262 D CB 0.260 41.242 40.800 0.302 0.000 1.214 262 D HN 0.105 nan 8.370 nan 0.000 0.943 263 N N 0.534 119.407 118.700 0.289 0.000 2.374 263 N HA 0.163 4.903 4.740 -0.001 0.000 0.241 263 N C 0.002 175.670 175.510 0.262 0.000 1.262 263 N CA 0.070 53.271 53.050 0.251 0.000 0.880 263 N CB 0.064 38.651 38.487 0.166 0.000 1.105 263 N HN 0.326 nan 8.380 nan 0.000 0.438 264 L N 1.546 122.909 121.223 0.234 0.000 2.456 264 L HA 0.038 4.378 4.340 -0.001 0.000 0.272 264 L C 1.609 178.610 176.870 0.218 0.000 1.189 264 L CA 0.206 55.136 54.840 0.151 0.000 0.846 264 L CB 0.516 42.680 42.059 0.176 0.000 1.111 264 L HN 0.410 nan 8.230 nan 0.000 0.475 265 E N 1.605 121.968 120.200 0.273 0.000 2.476 265 E HA 0.090 4.440 4.350 -0.001 0.000 0.196 265 E C -0.219 176.429 176.600 0.080 0.000 1.029 265 E CA -0.068 56.397 56.400 0.109 0.000 0.896 265 E CB 0.596 30.261 29.700 -0.058 0.000 1.012 265 E HN 0.323 nan 8.360 nan 0.000 0.475 266 V N 1.127 121.071 119.914 0.049 0.000 2.493 266 V HA 0.130 4.250 4.120 -0.001 0.000 0.292 266 V C 1.538 177.639 176.094 0.012 0.000 1.016 266 V CA 1.348 63.564 62.300 -0.140 0.000 1.097 266 V CB 0.406 31.837 31.823 -0.654 0.000 0.947 266 V HN 0.557 nan 8.190 nan 0.000 0.479 267 G N 3.824 112.625 108.800 0.002 0.000 2.199 267 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.254 267 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.254 267 G C 0.033 174.958 174.900 0.041 0.000 0.982 267 G CA 0.020 45.160 45.100 0.068 0.000 0.632 267 G HN 0.824 nan 8.290 nan 0.000 0.529 268 V N 0.689 120.618 119.914 0.024 0.000 2.532 268 V HA 0.820 4.940 4.120 -0.001 0.000 0.295 268 V C 1.430 177.506 176.094 -0.030 0.000 1.041 268 V CA 0.431 62.723 62.300 -0.013 0.000 0.926 268 V CB 0.740 32.554 31.823 -0.015 0.000 0.992 268 V HN 2.043 nan 8.190 nan 0.000 0.457 269 G N 4.691 113.465 108.800 -0.042 0.000 2.552 269 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.265 269 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.265 269 G C -0.079 174.801 174.900 -0.034 0.000 1.234 269 G CA 0.555 45.632 45.100 -0.039 0.000 0.944 269 G HN 0.879 nan 8.290 nan 0.000 0.568 270 N N 0.056 118.739 118.700 -0.029 0.000 2.644 270 N HA 0.462 5.202 4.740 -0.001 0.000 0.313 270 N C -0.110 175.380 175.510 -0.032 0.000 1.863 270 N CA -0.422 52.610 53.050 -0.031 0.000 0.918 270 N CB 0.581 39.053 38.487 -0.025 0.000 1.320 270 N HN 0.487 nan 8.380 nan 0.000 0.490 271 L N 0.660 121.858 121.223 -0.041 0.000 2.436 271 L HA 0.319 4.658 4.340 -0.001 0.000 0.265 271 L C 1.396 178.212 176.870 -0.090 0.000 1.168 271 L CA -0.498 54.308 54.840 -0.056 0.000 0.815 271 L CB 0.520 42.545 42.059 -0.057 0.000 1.109 271 L HN 0.269 nan 8.230 nan 0.000 0.462 272 T N -2.898 111.583 114.554 -0.123 0.000 2.788 272 T HA 0.024 4.373 4.350 -0.001 0.000 0.287 272 T C 0.741 175.336 174.700 -0.174 0.000 1.007 272 T CA -0.427 61.585 62.100 -0.146 0.000 1.005 272 T CB 1.049 69.813 68.868 -0.172 0.000 1.012 272 T HN 0.702 nan 8.240 nan 0.000 0.530 273 D N 0.088 120.384 120.400 -0.174 0.000 2.123 273 D HA -0.149 4.491 4.640 -0.001 0.000 0.196 273 D C 1.606 177.741 176.300 -0.274 0.000 0.992 273 D CA 1.465 55.339 54.000 -0.210 0.000 0.833 273 D CB -0.227 40.459 40.800 -0.189 0.000 0.954 273 D HN 0.602 nan 8.370 nan 0.000 0.455 274 D N 0.017 120.259 120.400 -0.263 0.000 2.117 274 D HA -0.135 4.505 4.640 -0.001 0.000 0.197 274 D C 1.955 178.047 176.300 -0.348 0.000 0.987 274 D CA 0.814 54.637 54.000 -0.295 0.000 0.829 274 D CB -0.182 40.475 40.800 -0.237 0.000 0.961 274 D HN 0.479 nan 8.370 nan 0.000 0.460 275 E N 0.660 120.624 120.200 -0.393 0.000 2.110 275 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 275 E C 2.036 178.494 176.600 -0.236 0.000 0.988 275 E CA 0.709 56.779 56.400 -0.550 0.000 0.804 275 E CB 0.059 29.471 29.700 -0.479 0.000 0.745 275 E HN 0.379 nan 8.360 nan 0.000 0.458 276 E N 0.678 120.762 120.200 -0.194 0.000 2.072 276 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 276 E C 1.996 178.511 176.600 -0.142 0.000 0.985 276 E CA 0.708 57.027 56.400 -0.134 0.000 0.801 276 E CB 0.058 29.644 29.700 -0.190 0.000 0.750 276 E HN 0.153 nan 8.360 nan 0.000 0.452 277 K N 0.631 120.865 120.400 -0.276 0.000 2.026 277 K HA -0.117 4.203 4.320 -0.001 0.000 0.208 277 K C 2.266 178.815 176.600 -0.084 0.000 1.048 277 K CA 1.068 57.146 56.287 -0.348 0.000 0.929 277 K CB -0.178 31.816 32.500 -0.843 0.000 0.713 277 K HN 0.021 nan 8.250 nan 0.000 0.439 278 A N 1.331 124.082 122.820 -0.116 0.000 1.883 278 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 278 A C 2.043 179.679 177.584 0.085 0.000 1.186 278 A CA 2.081 54.112 52.037 -0.011 0.000 0.624 278 A CB -0.899 18.133 19.000 0.054 0.000 0.822 278 A HN 0.421 nan 8.150 nan 0.000 0.444 279 H N -1.386 117.698 119.070 0.024 0.000 2.319 279 H HA -0.160 4.396 4.556 -0.001 0.000 0.299 279 H C 1.675 176.905 175.328 -0.164 0.000 1.092 279 H CA 2.077 58.046 56.048 -0.133 0.000 1.302 279 H CB -0.608 29.014 29.762 -0.233 0.000 1.373 279 H HN 0.426 nan 8.280 nan 0.000 0.497 280 F N 0.728 120.451 119.950 -0.378 0.000 2.146 280 F HA -0.101 4.426 4.527 -0.001 0.000 0.298 280 F C 2.542 178.234 175.800 -0.180 0.000 1.096 280 F CA 1.550 59.346 58.000 -0.341 0.000 1.275 280 F CB -0.568 38.314 39.000 -0.196 0.000 1.008 280 F HN 0.152 nan 8.300 nan 0.000 0.480 281 S N 0.523 116.088 115.700 -0.226 0.000 2.348 281 S HA -0.216 4.254 4.470 -0.001 0.000 0.221 281 S C 2.020 176.228 174.600 -0.655 0.000 1.033 281 S CA 1.644 59.414 58.200 -0.717 0.000 1.010 281 S CB -0.360 62.156 63.200 -1.140 0.000 0.891 281 S HN 0.285 nan 8.310 nan 0.000 0.442 282 M N 0.281 119.648 119.600 -0.388 0.000 2.117 282 M HA -0.032 4.447 4.480 -0.001 0.000 0.262 282 M C 1.921 178.120 176.300 -0.169 0.000 1.065 282 M CA 1.124 56.241 55.300 -0.306 0.000 1.114 282 M CB -1.456 31.025 32.600 -0.199 0.000 1.361 282 M HN 0.491 nan 8.290 nan 0.000 0.408 283 W N 0.263 121.325 121.300 -0.396 0.000 2.342 283 W HA -0.204 4.456 4.660 0.000 0.000 0.297 283 W C 2.378 178.659 176.519 -0.397 0.000 1.213 283 W CA 1.175 58.311 57.345 -0.348 0.000 1.251 283 W CB -0.238 29.019 29.460 -0.338 0.000 1.136 283 W HN 0.302 nan 8.180 nan 0.000 0.526 284 A N -0.374 122.268 122.820 -0.297 0.000 1.898 284 A HA -0.192 4.128 4.320 -0.001 0.000 0.214 284 A C 1.867 179.306 177.584 -0.242 0.000 1.183 284 A CA 1.331 53.152 52.037 -0.359 0.000 0.622 284 A CB -0.894 17.805 19.000 -0.502 0.000 0.824 284 A HN 0.253 nan 8.150 nan 0.000 0.444 285 M N 0.447 119.947 119.600 -0.167 0.000 2.296 285 M HA -0.084 4.396 4.480 -0.001 0.000 0.265 285 M C 1.586 177.809 176.300 -0.128 0.000 1.064 285 M CA 1.673 56.934 55.300 -0.064 0.000 1.109 285 M CB -0.018 32.615 32.600 0.055 0.000 1.396 285 M HN 0.378 nan 8.290 nan 0.000 0.430 286 V N -3.098 116.680 119.914 -0.226 0.000 3.633 286 V HA 0.190 4.309 4.120 -0.001 0.000 0.283 286 V C 0.318 176.305 176.094 -0.179 0.000 1.305 286 V CA -0.037 62.149 62.300 -0.190 0.000 1.153 286 V CB -0.872 30.778 31.823 -0.288 0.000 0.950 286 V HN 0.472 nan 8.190 nan 0.000 0.432 287 K N 0.597 120.854 120.400 -0.240 0.000 3.096 287 K HA -0.167 4.153 4.320 -0.001 0.000 0.266 287 K C 0.369 176.736 176.600 -0.389 0.000 1.043 287 K CA 1.058 57.125 56.287 -0.367 0.000 0.758 287 K CB -2.196 30.103 32.500 -0.336 0.000 1.260 287 K HN 0.821 nan 8.250 nan 0.000 0.481 288 S N 0.438 115.930 115.700 -0.347 0.000 2.584 288 S HA 0.457 4.926 4.470 -0.001 0.000 0.273 288 S C -2.317 172.133 174.600 -0.251 0.000 1.311 288 S CA -1.600 56.411 58.200 -0.315 0.000 1.034 288 S CB 0.757 63.693 63.200 -0.441 0.000 0.939 288 S HN -0.009 nan 8.310 nan 0.000 0.513 289 P HA 0.050 nan 4.420 nan 0.000 0.263 289 P C -1.080 176.234 177.300 0.025 0.000 1.175 289 P CA 0.490 63.537 63.100 -0.088 0.000 0.761 289 P CB 0.106 31.798 31.700 -0.012 0.000 0.794 290 L N 5.183 126.423 121.223 0.028 0.000 2.314 290 L HA 0.419 4.759 4.340 -0.001 0.000 0.275 290 L C 0.201 177.251 176.870 0.300 0.000 1.068 290 L CA -0.154 54.798 54.840 0.186 0.000 0.894 290 L CB -0.069 42.072 42.059 0.137 0.000 1.275 290 L HN 0.252 nan 8.230 nan 0.000 0.432 291 I N 3.690 124.440 120.570 0.300 0.000 2.389 291 I HA 0.329 4.498 4.170 -0.001 0.000 0.288 291 I C 0.209 176.489 176.117 0.271 0.000 0.999 291 I CA -0.590 60.865 61.300 0.260 0.000 1.129 291 I CB 2.152 40.231 38.000 0.132 0.000 1.288 291 I HN 0.401 nan 8.210 nan 0.000 0.444 292 I N 5.533 126.239 120.570 0.228 0.000 2.668 292 I HA 0.032 4.202 4.170 -0.001 0.000 0.285 292 I C 1.428 177.605 176.117 0.100 0.000 1.168 292 I CA 0.544 61.903 61.300 0.097 0.000 1.424 292 I CB 0.675 38.569 38.000 -0.175 0.000 1.377 292 I HN 0.807 nan 8.210 nan 0.000 0.560 293 G N 4.929 113.823 108.800 0.156 0.000 2.921 293 G HA2 0.333 4.292 3.960 -0.001 0.000 0.213 293 G HA3 0.333 4.292 3.960 -0.001 0.000 0.213 293 G C 0.688 175.645 174.900 0.096 0.000 1.143 293 G CA 0.201 45.336 45.100 0.058 0.000 0.764 293 G HN 0.715 nan 8.290 nan 0.000 0.542 294 A N 0.651 123.593 122.820 0.203 0.000 2.386 294 A HA 0.415 4.735 4.320 -0.001 0.000 0.248 294 A C 0.311 178.052 177.584 0.261 0.000 1.082 294 A CA -0.406 51.740 52.037 0.182 0.000 0.789 294 A CB 0.210 19.355 19.000 0.241 0.000 1.025 294 A HN 0.194 nan 8.150 nan 0.000 0.490 295 N N 1.466 120.233 118.700 0.111 0.000 2.406 295 N HA 0.097 4.836 4.740 -0.001 0.000 0.265 295 N C 1.051 176.648 175.510 0.145 0.000 1.203 295 N CA 0.336 53.493 53.050 0.179 0.000 0.945 295 N CB 0.748 39.217 38.487 -0.030 0.000 1.165 295 N HN 0.615 nan 8.380 nan 0.000 0.485 296 V N 1.558 121.538 119.914 0.110 0.000 2.913 296 V HA -0.072 4.047 4.120 -0.001 0.000 0.260 296 V C 0.994 177.056 176.094 -0.053 0.000 1.098 296 V CA 1.499 63.771 62.300 -0.047 0.000 1.121 296 V CB -0.755 30.934 31.823 -0.222 0.000 0.714 296 V HN 0.534 nan 8.190 nan 0.000 0.487 297 N N 1.061 119.763 118.700 0.003 0.000 2.467 297 N HA 0.036 4.776 4.740 -0.001 0.000 0.184 297 N C 1.018 176.531 175.510 0.005 0.000 1.106 297 N CA 0.714 53.759 53.050 -0.009 0.000 0.892 297 N CB -0.048 38.449 38.487 0.017 0.000 0.969 297 N HN 0.501 nan 8.380 nan 0.000 0.454 298 N N 0.426 119.138 118.700 0.021 0.000 2.475 298 N HA 0.099 4.839 4.740 -0.001 0.000 0.272 298 N C -1.454 174.059 175.510 0.004 0.000 1.482 298 N CA -0.300 52.754 53.050 0.008 0.000 0.863 298 N CB 0.174 38.671 38.487 0.016 0.000 1.400 298 N HN 0.026 nan 8.380 nan 0.000 0.489 299 L N 2.164 123.388 121.223 0.001 0.000 2.331 299 L HA 0.364 4.704 4.340 -0.001 0.000 0.278 299 L C 0.501 177.380 176.870 0.014 0.000 1.106 299 L CA -0.294 54.563 54.840 0.029 0.000 0.824 299 L CB 0.435 42.522 42.059 0.047 0.000 1.142 299 L HN 0.138 nan 8.230 nan 0.000 0.443 300 K N 4.155 124.575 120.400 0.033 0.000 2.107 300 K HA 0.557 4.877 4.320 -0.001 0.000 0.251 300 K C 0.794 177.429 176.600 0.059 0.000 1.012 300 K CA -0.046 56.254 56.287 0.021 0.000 0.920 300 K CB 0.699 33.202 32.500 0.005 0.000 1.033 300 K HN 0.591 nan 8.250 nan 0.000 0.478 301 A N 1.794 124.642 122.820 0.047 0.000 1.859 301 A HA -0.258 4.062 4.320 -0.001 0.000 0.217 301 A C 2.354 180.003 177.584 0.108 0.000 1.198 301 A CA 2.559 54.652 52.037 0.094 0.000 0.629 301 A CB -1.458 17.576 19.000 0.057 0.000 0.830 301 A HN 0.964 nan 8.150 nan 0.000 0.446 302 S N -0.233 115.487 115.700 0.033 0.000 2.374 302 S HA -0.183 4.287 4.470 -0.001 0.000 0.227 302 S C 2.027 176.600 174.600 -0.045 0.000 1.037 302 S CA 1.891 60.080 58.200 -0.018 0.000 1.024 302 S CB -0.856 62.309 63.200 -0.059 0.000 0.861 302 S HN 0.483 nan 8.310 nan 0.000 0.456 303 S N 0.758 116.445 115.700 -0.021 0.000 2.368 303 S HA -0.024 4.446 4.470 -0.001 0.000 0.224 303 S C 1.557 176.173 174.600 0.027 0.000 1.029 303 S CA 1.104 59.268 58.200 -0.060 0.000 0.988 303 S CB -0.657 62.545 63.200 0.004 0.000 0.838 303 S HN 0.667 nan 8.310 nan 0.000 0.462 304 Y N 3.255 123.571 120.300 0.027 0.000 2.181 304 Y HA -0.210 4.339 4.550 -0.001 0.000 0.288 304 Y C 2.628 178.557 175.900 0.049 0.000 1.146 304 Y CA 1.485 59.630 58.100 0.075 0.000 1.164 304 Y CB -0.772 37.711 38.460 0.040 0.000 0.982 304 Y HN 0.358 nan 8.280 nan 0.000 0.515 305 S N -0.384 115.265 115.700 -0.085 0.000 2.402 305 S HA -0.180 4.290 4.470 -0.001 0.000 0.229 305 S C 2.045 176.589 174.600 -0.093 0.000 1.021 305 S CA 1.389 59.506 58.200 -0.139 0.000 0.974 305 S CB -1.010 62.191 63.200 0.003 0.000 0.800 305 S HN 0.522 nan 8.310 nan 0.000 0.484 306 I N 0.392 120.882 120.570 -0.134 0.000 2.142 306 I HA -0.169 4.000 4.170 -0.001 0.000 0.240 306 I C 2.350 178.117 176.117 -0.583 0.000 1.078 306 I CA 1.632 62.812 61.300 -0.200 0.000 1.343 306 I CB -0.479 37.293 38.000 -0.379 0.000 1.046 306 I HN 0.234 nan 8.210 nan 0.000 0.405 307 Y N 0.554 120.512 120.300 -0.570 0.000 2.315 307 Y HA -0.247 4.302 4.550 -0.002 0.000 0.288 307 Y C 2.561 178.333 175.900 -0.213 0.000 1.154 307 Y CA 1.228 59.001 58.100 -0.546 0.000 1.229 307 Y CB -0.142 38.102 38.460 -0.360 0.000 0.980 307 Y HN 0.281 nan 8.280 nan 0.000 0.540 308 S N -1.169 114.470 115.700 -0.100 0.000 2.572 308 S HA 0.072 4.541 4.470 -0.001 0.000 0.228 308 S C 0.404 175.020 174.600 0.026 0.000 0.963 308 S CA -0.516 57.657 58.200 -0.044 0.000 0.939 308 S CB 0.026 63.035 63.200 -0.319 0.000 0.804 308 S HN 0.170 nan 8.310 nan 0.000 0.480 309 Q N 2.030 121.847 119.800 0.029 0.000 2.431 309 Q HA 0.608 4.947 4.340 -0.001 0.000 0.234 309 Q C 1.097 177.093 176.000 -0.006 0.000 1.203 309 Q CA 0.185 55.985 55.803 -0.004 0.000 0.902 309 Q CB 0.308 28.952 28.738 -0.157 0.000 1.455 309 Q HN 0.449 nan 8.270 nan 0.000 0.515 310 A N 2.727 125.554 122.820 0.011 0.000 1.940 310 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 310 A C 2.149 179.626 177.584 -0.179 0.000 1.176 310 A CA 1.862 53.890 52.037 -0.015 0.000 0.631 310 A CB -0.594 18.399 19.000 -0.012 0.000 0.814 310 A HN 0.706 nan 8.150 nan 0.000 0.446 311 S N -0.876 114.709 115.700 -0.192 0.000 2.365 311 S HA -0.160 4.310 4.470 -0.001 0.000 0.225 311 S C 1.877 176.292 174.600 -0.309 0.000 1.039 311 S CA 1.860 59.904 58.200 -0.259 0.000 1.033 311 S CB -0.378 62.692 63.200 -0.217 0.000 0.887 311 S HN 0.358 nan 8.310 nan 0.000 0.447 312 V N 1.566 121.303 119.914 -0.295 0.000 2.407 312 V HA -0.021 4.099 4.120 -0.001 0.000 0.245 312 V C 2.099 178.017 176.094 -0.293 0.000 1.041 312 V CA 1.325 63.474 62.300 -0.251 0.000 1.040 312 V CB -0.562 31.088 31.823 -0.288 0.000 0.671 312 V HN 0.475 nan 8.190 nan 0.000 0.455 313 I N 0.995 121.402 120.570 -0.272 0.000 2.264 313 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 313 I C 2.712 178.411 176.117 -0.697 0.000 1.111 313 I CA 1.519 62.565 61.300 -0.423 0.000 1.382 313 I CB -0.644 37.153 38.000 -0.339 0.000 1.060 313 I HN 0.296 nan 8.210 nan 0.000 0.418 314 A N 1.323 123.705 122.820 -0.730 0.000 1.948 314 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 314 A C 2.254 179.568 177.584 -0.451 0.000 1.177 314 A CA 1.529 53.162 52.037 -0.673 0.000 0.636 314 A CB -0.622 18.083 19.000 -0.491 0.000 0.815 314 A HN 0.326 nan 8.150 nan 0.000 0.449 315 I N 0.649 120.994 120.570 -0.375 0.000 2.127 315 I HA -0.255 3.915 4.170 -0.001 0.000 0.241 315 I C 2.406 178.357 176.117 -0.276 0.000 1.075 315 I CA 1.808 62.940 61.300 -0.279 0.000 1.334 315 I CB -1.625 36.251 38.000 -0.207 0.000 1.040 315 I HN 0.542 nan 8.210 nan 0.000 0.405 316 N N 0.881 119.380 118.700 -0.335 0.000 2.166 316 N HA -0.201 4.539 4.740 -0.001 0.000 0.186 316 N C 1.353 176.632 175.510 -0.385 0.000 1.019 316 N CA 1.083 53.913 53.050 -0.366 0.000 0.856 316 N CB 0.182 38.431 38.487 -0.397 0.000 0.993 316 N HN 0.393 nan 8.380 nan 0.000 0.426 317 Q N 1.120 120.683 119.800 -0.395 0.000 2.280 317 Q HA 0.053 4.392 4.340 -0.001 0.000 0.202 317 Q C -0.690 175.200 176.000 -0.184 0.000 0.903 317 Q CA -0.102 55.517 55.803 -0.307 0.000 0.948 317 Q CB -0.544 27.974 28.738 -0.368 0.000 1.058 317 Q HN 0.333 nan 8.270 nan 0.000 0.493 318 D N 1.547 121.835 120.400 -0.186 0.000 2.533 318 D HA -0.053 4.586 4.640 -0.001 0.000 0.236 318 D C -0.142 176.149 176.300 -0.015 0.000 1.137 318 D CA 0.290 54.233 54.000 -0.095 0.000 0.867 318 D CB 0.747 41.493 40.800 -0.089 0.000 1.170 318 D HN 0.077 nan 8.370 nan 0.000 0.474 319 S N 3.595 119.310 115.700 0.025 0.000 2.576 319 S HA 0.130 4.600 4.470 -0.001 0.000 0.276 319 S C 0.256 174.910 174.600 0.090 0.000 1.339 319 S CA -0.870 57.372 58.200 0.071 0.000 1.039 319 S CB 0.641 63.882 63.200 0.069 0.000 0.902 319 S HN 0.606 nan 8.310 nan 0.000 0.516 320 N N 0.398 119.173 118.700 0.126 0.000 2.714 320 N HA -0.118 4.621 4.740 -0.001 0.000 0.253 320 N C 0.351 175.959 175.510 0.162 0.000 1.024 320 N CA 1.073 54.203 53.050 0.133 0.000 0.726 320 N CB -1.708 36.833 38.487 0.090 0.000 0.908 320 N HN 1.065 nan 8.380 nan 0.000 0.542 321 G N 0.040 108.994 108.800 0.258 0.000 2.305 321 G HA2 0.374 4.333 3.960 -0.001 0.000 0.243 321 G HA3 0.374 4.333 3.960 -0.001 0.000 0.243 321 G C 0.363 175.441 174.900 0.297 0.000 1.288 321 G CA -0.190 45.066 45.100 0.261 0.000 0.901 321 G HN 0.428 nan 8.290 nan 0.000 0.516 322 I N 4.055 124.733 120.570 0.179 0.000 2.418 322 I HA 0.241 4.411 4.170 -0.001 0.000 0.287 322 I C -2.194 174.003 176.117 0.132 0.000 1.008 322 I CA -2.187 59.210 61.300 0.162 0.000 1.104 322 I CB 2.779 40.849 38.000 0.116 0.000 1.264 322 I HN 0.280 nan 8.210 nan 0.000 0.438 323 P HA 0.085 nan 4.420 nan 0.000 0.267 323 P C -0.319 177.047 177.300 0.110 0.000 1.200 323 P CA -0.149 63.010 63.100 0.097 0.000 0.772 323 P CB 0.602 32.359 31.700 0.095 0.000 0.855 324 A N 2.706 125.601 122.820 0.125 0.000 2.346 324 A HA 0.417 4.737 4.320 -0.001 0.000 0.252 324 A C 0.203 177.921 177.584 0.224 0.000 1.089 324 A CA 0.308 52.463 52.037 0.197 0.000 0.797 324 A CB -0.237 18.905 19.000 0.237 0.000 1.047 324 A HN 0.494 nan 8.150 nan 0.000 0.494 325 T N 1.480 116.075 114.554 0.067 0.000 2.824 325 T HA 0.380 4.729 4.350 -0.001 0.000 0.280 325 T C 0.194 174.534 174.700 -0.600 0.000 0.995 325 T CA -0.500 61.425 62.100 -0.291 0.000 1.009 325 T CB 0.766 69.296 68.868 -0.562 0.000 0.955 325 T HN 0.597 nan 8.240 nan 0.000 0.452 326 R N 3.298 123.111 120.500 -1.145 0.000 2.296 326 R HA 0.242 4.581 4.340 -0.001 0.000 0.323 326 R C 0.552 176.268 176.300 -0.973 0.000 1.067 326 R CA -0.056 55.068 56.100 -1.627 0.000 0.946 326 R CB 0.250 29.372 30.300 -1.964 0.000 0.991 326 R HN 0.487 nan 8.270 nan 0.000 0.448 327 V N 5.902 125.310 119.914 -0.842 0.000 2.379 327 V HA 0.033 4.153 4.120 -0.001 0.000 0.243 327 V C 0.637 176.523 176.094 -0.348 0.000 1.035 327 V CA 1.094 63.042 62.300 -0.586 0.000 1.035 327 V CB -0.240 31.318 31.823 -0.441 0.000 0.673 327 V HN 0.764 nan 8.190 nan 0.000 0.457 328 W N -0.984 120.084 121.300 -0.387 0.000 3.075 328 W HA 0.738 5.397 4.660 -0.001 0.000 0.334 328 W C -1.094 175.126 176.519 -0.498 0.000 1.243 328 W CA -0.910 56.173 57.345 -0.435 0.000 1.170 328 W CB 1.855 31.112 29.460 -0.338 0.000 1.452 328 W HN -0.193 nan 8.180 nan 0.000 0.572 329 R N 2.159 122.507 120.500 -0.254 0.000 2.508 329 R HA 0.386 4.725 4.340 -0.001 0.000 0.283 329 R C -2.396 173.569 176.300 -0.558 0.000 1.120 329 R CA -0.458 55.480 56.100 -0.270 0.000 0.958 329 R CB 1.604 31.718 30.300 -0.310 0.000 1.215 329 R HN 0.698 nan 8.270 nan 0.000 0.427 330 Y N 2.884 123.189 120.300 0.009 0.000 2.462 330 Y HA 0.423 4.972 4.550 -0.001 0.000 0.346 330 Y C -0.467 175.327 175.900 -0.175 0.000 0.976 330 Y CA -0.930 57.119 58.100 -0.085 0.000 1.044 330 Y CB 1.936 40.368 38.460 -0.047 0.000 1.230 330 Y HN 0.372 nan 8.280 nan 0.000 0.455 331 Y N 1.882 122.311 120.300 0.216 0.000 2.299 331 Y HA 0.477 5.026 4.550 -0.001 0.000 0.326 331 Y C 0.371 176.349 175.900 0.131 0.000 1.164 331 Y CA -0.762 57.425 58.100 0.145 0.000 1.234 331 Y CB 0.993 39.513 38.460 0.100 0.000 1.219 331 Y HN 0.378 nan 8.280 nan 0.000 0.497 332 V N -0.899 119.172 119.914 0.261 0.000 3.019 332 V HA 0.456 4.575 4.120 -0.001 0.000 0.317 332 V C 0.484 176.664 176.094 0.144 0.000 1.094 332 V CA -0.450 61.951 62.300 0.168 0.000 1.000 332 V CB 1.661 33.568 31.823 0.141 0.000 1.060 332 V HN 0.824 nan 8.190 nan 0.000 0.443 333 S N -0.367 115.391 115.700 0.098 0.000 2.489 333 S HA 0.001 4.470 4.470 -0.001 0.000 0.228 333 S C 0.449 175.092 174.600 0.072 0.000 0.995 333 S CA 0.456 58.701 58.200 0.075 0.000 0.934 333 S CB -0.568 62.662 63.200 0.050 0.000 0.771 333 S HN 0.844 nan 8.310 nan 0.000 0.522 334 D N 4.023 124.472 120.400 0.081 0.000 2.455 334 D HA 0.141 4.781 4.640 -0.001 0.000 0.234 334 D C 0.217 176.580 176.300 0.104 0.000 1.224 334 D CA 0.381 54.428 54.000 0.079 0.000 0.999 334 D CB 0.389 41.236 40.800 0.080 0.000 1.072 334 D HN 0.540 nan 8.370 nan 0.000 0.514 335 T N -0.984 113.624 114.554 0.090 0.000 2.929 335 T HA 0.388 4.738 4.350 -0.001 0.000 0.284 335 T C 0.230 174.981 174.700 0.084 0.000 1.014 335 T CA -1.075 61.090 62.100 0.107 0.000 1.051 335 T CB 2.207 71.129 68.868 0.091 0.000 1.028 335 T HN 0.122 nan 8.240 nan 0.000 0.485 336 D N 0.533 121.002 120.400 0.115 0.000 2.425 336 D HA 0.082 4.721 4.640 -0.001 0.000 0.274 336 D C 1.413 177.678 176.300 -0.057 0.000 1.242 336 D CA -0.683 53.344 54.000 0.046 0.000 1.060 336 D CB 0.179 41.063 40.800 0.140 0.000 1.112 336 D HN 0.775 nan 8.370 nan 0.000 0.561 337 E N -1.006 119.053 120.200 -0.235 0.000 2.401 337 E HA -0.233 4.116 4.350 -0.001 0.000 0.199 337 E C 0.657 177.041 176.600 -0.361 0.000 1.023 337 E CA 1.052 57.227 56.400 -0.374 0.000 0.859 337 E CB -0.601 28.746 29.700 -0.587 0.000 0.780 337 E HN 0.644 nan 8.360 nan 0.000 0.523 338 Y N -0.204 120.124 120.300 0.047 0.000 2.584 338 Y HA 0.366 4.915 4.550 -0.002 0.000 0.254 338 Y C 1.496 177.418 175.900 0.038 0.000 1.177 338 Y CA -0.294 57.828 58.100 0.037 0.000 1.216 338 Y CB 1.323 39.809 38.460 0.042 0.000 1.172 338 Y HN 0.177 nan 8.280 nan 0.000 0.529 339 G N 0.194 109.076 108.800 0.136 0.000 2.162 339 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.260 339 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.260 339 G C -0.065 174.906 174.900 0.119 0.000 0.976 339 G CA -0.183 44.977 45.100 0.100 0.000 0.655 339 G HN 0.235 nan 8.290 nan 0.000 0.533 340 Q N 0.003 119.903 119.800 0.167 0.000 2.241 340 Q HA 0.630 4.969 4.340 -0.001 0.000 0.254 340 Q C 0.325 176.441 176.000 0.193 0.000 0.917 340 Q CA 0.364 56.273 55.803 0.176 0.000 0.919 340 Q CB 1.745 30.590 28.738 0.180 0.000 1.237 340 Q HN 1.147 nan 8.270 nan 0.000 0.434 341 G N 1.964 110.893 108.800 0.216 0.000 2.078 341 G HA2 0.413 4.372 3.960 -0.001 0.000 0.297 341 G HA3 0.413 4.372 3.960 -0.001 0.000 0.297 341 G C -1.209 173.841 174.900 0.248 0.000 1.370 341 G CA -0.695 44.533 45.100 0.213 0.000 1.222 341 G HN 0.543 nan 8.290 nan 0.000 0.586 342 E N 1.703 122.003 120.200 0.168 0.000 2.383 342 E HA 0.739 5.089 4.350 -0.001 0.000 0.275 342 E C -0.723 175.942 176.600 0.107 0.000 0.918 342 E CA -1.266 55.177 56.400 0.073 0.000 0.764 342 E CB 2.581 32.196 29.700 -0.141 0.000 1.252 342 E HN 0.646 nan 8.360 nan 0.000 0.449 343 I N -1.231 119.431 120.570 0.154 0.000 2.530 343 I HA 0.533 4.702 4.170 -0.001 0.000 0.297 343 I C -0.758 175.542 176.117 0.305 0.000 1.011 343 I CA -0.877 60.585 61.300 0.270 0.000 1.107 343 I CB 1.804 40.035 38.000 0.384 0.000 1.285 343 I HN 0.477 nan 8.210 nan 0.000 0.436 344 Q N 5.154 125.050 119.800 0.160 0.000 2.397 344 Q HA 0.591 4.930 4.340 -0.001 0.000 0.275 344 Q C -1.339 174.375 176.000 -0.476 0.000 1.090 344 Q CA -0.894 54.846 55.803 -0.106 0.000 0.809 344 Q CB 3.425 32.226 28.738 0.105 0.000 1.362 344 Q HN 0.663 nan 8.270 nan 0.000 0.431 345 M N 1.910 120.851 119.600 -1.097 0.000 2.321 345 M HA 0.478 4.957 4.480 -0.001 0.000 0.315 345 M C -2.124 173.836 176.300 -0.568 0.000 1.052 345 M CA -0.400 54.338 55.300 -0.937 0.000 0.936 345 M CB 1.211 32.799 32.600 -1.686 0.000 1.639 345 M HN 0.684 nan 8.290 nan 0.000 0.433 346 W N 2.033 123.104 121.300 -0.382 0.000 2.736 346 W HA 0.624 5.283 4.660 -0.000 0.000 0.335 346 W C -0.385 176.028 176.519 -0.177 0.000 1.059 346 W CA -0.378 56.808 57.345 -0.266 0.000 1.226 346 W CB 1.926 31.288 29.460 -0.164 0.000 1.416 346 W HN 0.533 nan 8.180 nan 0.000 0.505 347 S N 1.080 116.820 115.700 0.065 0.000 2.548 347 S HA 0.919 5.388 4.470 -0.001 0.000 0.286 347 S C -0.719 174.014 174.600 0.221 0.000 1.098 347 S CA -0.530 57.737 58.200 0.111 0.000 0.930 347 S CB 1.309 64.599 63.200 0.150 0.000 1.070 347 S HN 0.821 nan 8.310 nan 0.000 0.480 348 G N 3.095 111.974 108.800 0.132 0.000 2.759 348 G HA2 0.590 4.549 3.960 -0.001 0.000 0.297 348 G HA3 0.590 4.549 3.960 -0.001 0.000 0.297 348 G C -3.480 171.456 174.900 0.060 0.000 1.434 348 G CA -1.075 44.108 45.100 0.138 0.000 0.980 348 G HN 0.491 nan 8.290 nan 0.000 0.531 349 P HA 0.408 nan 4.420 nan 0.000 0.275 349 P C -0.479 176.855 177.300 0.057 0.000 1.227 349 P CA -0.269 62.871 63.100 0.066 0.000 0.781 349 P CB 1.756 33.498 31.700 0.068 0.000 0.906 350 L N 1.896 123.157 121.223 0.063 0.000 2.330 350 L HA 0.280 4.619 4.340 -0.001 0.000 0.271 350 L C 1.796 178.704 176.870 0.062 0.000 1.013 350 L CA -0.472 54.394 54.840 0.043 0.000 0.816 350 L CB 1.174 43.247 42.059 0.024 0.000 1.287 350 L HN 0.283 nan 8.230 nan 0.000 0.435 351 D N 1.030 121.459 120.400 0.047 0.000 2.133 351 D HA -0.228 4.411 4.640 -0.001 0.000 0.195 351 D C 1.465 177.804 176.300 0.065 0.000 0.997 351 D CA 1.756 55.789 54.000 0.056 0.000 0.840 351 D CB 0.211 41.039 40.800 0.048 0.000 0.947 351 D HN 0.659 nan 8.370 nan 0.000 0.452 352 N N -0.711 118.033 118.700 0.074 0.000 2.449 352 N HA 0.054 4.794 4.740 -0.001 0.000 0.191 352 N C 1.288 176.857 175.510 0.098 0.000 1.161 352 N CA 1.062 54.163 53.050 0.085 0.000 0.863 352 N CB 0.260 38.811 38.487 0.106 0.000 0.980 352 N HN 0.312 nan 8.380 nan 0.000 0.458 353 G N -0.418 108.452 108.800 0.116 0.000 2.176 353 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.232 353 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.232 353 G C -0.393 174.671 174.900 0.275 0.000 0.986 353 G CA 0.164 45.360 45.100 0.160 0.000 0.643 353 G HN 0.467 nan 8.290 nan 0.000 0.522 354 D N -0.045 120.499 120.400 0.241 0.000 2.414 354 D HA 0.584 5.223 4.640 -0.001 0.000 0.251 354 D C 0.520 176.954 176.300 0.224 0.000 1.252 354 D CA 0.354 54.534 54.000 0.300 0.000 0.999 354 D CB 0.660 41.587 40.800 0.212 0.000 1.093 354 D HN 0.337 nan 8.370 nan 0.000 0.515 355 Q N -0.026 119.869 119.800 0.158 0.000 2.271 355 Q HA 0.434 4.773 4.340 -0.001 0.000 0.268 355 Q C -1.709 174.250 176.000 -0.068 0.000 1.021 355 Q CA -0.706 55.099 55.803 0.003 0.000 0.802 355 Q CB 1.714 30.355 28.738 -0.162 0.000 1.282 355 Q HN 0.188 nan 8.270 nan 0.000 0.431 356 V N 2.768 122.622 119.914 -0.100 0.000 2.583 356 V HA 0.650 4.770 4.120 -0.001 0.000 0.287 356 V C -0.208 175.803 176.094 -0.138 0.000 1.051 356 V CA -0.634 61.558 62.300 -0.181 0.000 1.010 356 V CB 1.155 32.853 31.823 -0.209 0.000 0.988 356 V HN 0.585 nan 8.190 nan 0.000 0.478 357 V N 3.029 122.856 119.914 -0.146 0.000 2.638 357 V HA 0.842 4.962 4.120 -0.001 0.000 0.306 357 V C 0.042 176.142 176.094 0.010 0.000 1.052 357 V CA -0.402 61.879 62.300 -0.032 0.000 0.885 357 V CB 1.869 33.714 31.823 0.036 0.000 0.999 357 V HN 1.152 nan 8.190 nan 0.000 0.424 358 A N 5.451 128.339 122.820 0.112 0.000 2.335 358 A HA 0.881 5.200 4.320 -0.001 0.000 0.304 358 A C -1.121 176.514 177.584 0.085 0.000 1.118 358 A CA -0.453 51.697 52.037 0.188 0.000 0.757 358 A CB 0.996 20.156 19.000 0.266 0.000 1.188 358 A HN 0.796 nan 8.150 nan 0.000 0.460 359 L N 3.101 124.356 121.223 0.054 0.000 2.277 359 L HA 0.412 4.752 4.340 -0.001 0.000 0.284 359 L C -0.802 176.111 176.870 0.071 0.000 1.028 359 L CA -0.595 54.279 54.840 0.056 0.000 0.835 359 L CB 1.326 43.456 42.059 0.119 0.000 1.215 359 L HN 0.643 nan 8.230 nan 0.000 0.425 360 L N 4.547 125.817 121.223 0.077 0.000 2.276 360 L HA 0.420 4.759 4.340 -0.001 0.000 0.286 360 L C -0.220 176.734 176.870 0.140 0.000 1.024 360 L CA -0.088 54.811 54.840 0.099 0.000 0.826 360 L CB 1.051 43.169 42.059 0.099 0.000 1.211 360 L HN 0.404 nan 8.230 nan 0.000 0.422 361 N N 3.178 121.960 118.700 0.137 0.000 2.558 361 N HA 0.340 5.080 4.740 -0.001 0.000 0.233 361 N C 0.806 176.422 175.510 0.176 0.000 1.038 361 N CA 0.138 53.282 53.050 0.157 0.000 0.934 361 N CB 1.325 39.891 38.487 0.132 0.000 1.175 361 N HN 0.734 nan 8.380 nan 0.000 0.512 362 G N 1.283 110.190 108.800 0.179 0.000 2.985 362 G HA2 0.138 4.097 3.960 -0.001 0.000 0.209 362 G HA3 0.138 4.097 3.960 -0.001 0.000 0.209 362 G C 0.695 175.695 174.900 0.167 0.000 1.165 362 G CA -0.104 45.092 45.100 0.159 0.000 0.776 362 G HN 0.580 nan 8.290 nan 0.000 0.541 363 G N 0.079 109.003 108.800 0.207 0.000 2.634 363 G HA2 0.339 4.298 3.960 -0.001 0.000 0.255 363 G HA3 0.339 4.298 3.960 -0.001 0.000 0.255 363 G C 1.195 176.262 174.900 0.278 0.000 1.205 363 G CA 0.519 45.747 45.100 0.214 0.000 0.884 363 G HN 0.387 nan 8.290 nan 0.000 0.549 364 S N -1.572 114.245 115.700 0.195 0.000 2.558 364 S HA 0.207 4.677 4.470 -0.001 0.000 0.217 364 S C 0.527 175.147 174.600 0.033 0.000 0.975 364 S CA -0.019 58.248 58.200 0.112 0.000 0.912 364 S CB 0.097 63.337 63.200 0.066 0.000 0.776 364 S HN 0.329 nan 8.310 nan 0.000 0.526 365 V N 1.296 121.245 119.914 0.059 0.000 2.823 365 V HA 0.536 4.656 4.120 -0.001 0.000 0.312 365 V C 0.235 176.353 176.094 0.042 0.000 1.072 365 V CA -1.017 61.301 62.300 0.030 0.000 0.937 365 V CB 1.801 33.641 31.823 0.028 0.000 1.013 365 V HN 0.335 nan 8.190 nan 0.000 0.430 366 S N 3.739 119.452 115.700 0.021 0.000 2.552 366 S HA 0.349 4.819 4.470 -0.001 0.000 0.289 366 S C -0.082 174.543 174.600 0.042 0.000 1.304 366 S CA -0.093 58.124 58.200 0.027 0.000 1.063 366 S CB -0.059 63.148 63.200 0.011 0.000 0.848 366 S HN 0.896 nan 8.310 nan 0.000 0.499 367 R N 3.795 124.329 120.500 0.057 0.000 2.707 367 R HA 0.578 4.917 4.340 -0.001 0.000 0.272 367 R C -3.343 173.002 176.300 0.075 0.000 1.011 367 R CA -2.097 54.041 56.100 0.064 0.000 0.893 367 R CB 1.232 31.578 30.300 0.076 0.000 1.233 367 R HN 0.349 nan 8.270 nan 0.000 0.464 368 P HA 0.159 nan 4.420 nan 0.000 0.276 368 P C -0.840 176.523 177.300 0.106 0.000 1.230 368 P CA -0.026 63.122 63.100 0.081 0.000 0.776 368 P CB 0.856 32.592 31.700 0.060 0.000 0.888 369 M N 3.108 122.792 119.600 0.140 0.000 2.464 369 M HA 0.376 4.856 4.480 -0.001 0.000 0.308 369 M C 0.128 176.550 176.300 0.203 0.000 1.127 369 M CA -0.578 54.840 55.300 0.196 0.000 0.913 369 M CB 2.713 35.458 32.600 0.242 0.000 1.689 369 M HN 0.383 nan 8.290 nan 0.000 0.445 370 N N 0.517 119.355 118.700 0.229 0.000 2.416 370 N HA 0.653 5.392 4.740 -0.001 0.000 0.276 370 N C -1.682 173.995 175.510 0.278 0.000 1.261 370 N CA -0.395 52.778 53.050 0.203 0.000 0.790 370 N CB 2.956 41.515 38.487 0.119 0.000 1.554 370 N HN 0.629 nan 8.380 nan 0.000 0.481 371 T N -0.856 113.835 114.554 0.228 0.000 2.769 371 T HA 0.576 4.926 4.350 -0.001 0.000 0.306 371 T C -1.108 173.684 174.700 0.153 0.000 1.400 371 T CA -0.273 61.973 62.100 0.244 0.000 1.007 371 T CB 1.257 70.288 68.868 0.272 0.000 1.392 371 T HN 0.869 nan 8.240 nan 0.000 0.500 372 T N 0.303 114.941 114.554 0.139 0.000 2.905 372 T HA 0.590 4.939 4.350 -0.001 0.000 0.283 372 T C 1.447 176.197 174.700 0.083 0.000 1.031 372 T CA -0.911 61.252 62.100 0.104 0.000 1.002 372 T CB 0.781 69.710 68.868 0.101 0.000 1.200 372 T HN 0.444 nan 8.240 nan 0.000 0.560 373 L N 0.178 121.460 121.223 0.099 0.000 2.093 373 L HA -0.007 4.332 4.340 -0.001 0.000 0.208 373 L C 2.947 179.913 176.870 0.160 0.000 1.085 373 L CA 1.334 56.252 54.840 0.131 0.000 0.755 373 L CB -0.542 41.639 42.059 0.204 0.000 0.904 373 L HN 0.799 nan 8.230 nan 0.000 0.435 374 E N 0.061 120.343 120.200 0.137 0.000 2.085 374 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 374 E C 2.016 178.700 176.600 0.138 0.000 0.994 374 E CA 1.357 57.837 56.400 0.134 0.000 0.801 374 E CB -0.021 29.746 29.700 0.111 0.000 0.743 374 E HN 0.549 nan 8.360 nan 0.000 0.453 375 E N 0.323 120.606 120.200 0.137 0.000 2.107 375 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 375 E C 2.154 178.824 176.600 0.116 0.000 0.982 375 E CA 0.533 57.037 56.400 0.175 0.000 0.809 375 E CB 0.032 29.884 29.700 0.254 0.000 0.756 375 E HN 0.258 nan 8.360 nan 0.000 0.459 376 I N 0.161 120.709 120.570 -0.037 0.000 2.202 376 I HA -0.198 3.972 4.170 -0.001 0.000 0.242 376 I C 0.626 176.446 176.117 -0.495 0.000 1.091 376 I CA 0.954 62.065 61.300 -0.314 0.000 1.368 376 I CB 0.096 37.729 38.000 -0.611 0.000 1.058 376 I HN -0.040 nan 8.210 nan 0.000 0.410 377 F N 1.370 121.243 119.950 -0.129 0.000 2.441 377 F HA 0.159 4.686 4.527 -0.001 0.000 0.337 377 F C 1.053 176.712 175.800 -0.235 0.000 1.182 377 F CA -0.734 57.091 58.000 -0.292 0.000 1.279 377 F CB -0.249 38.593 39.000 -0.264 0.000 1.614 377 F HN -0.014 nan 8.300 nan 0.000 0.574 378 F N -1.671 118.301 119.950 0.037 0.000 2.293 378 F HA -0.034 4.492 4.527 -0.001 0.000 0.300 378 F C 1.023 176.848 175.800 0.042 0.000 1.086 378 F CA 0.728 58.743 58.000 0.024 0.000 1.375 378 F CB -0.432 38.552 39.000 -0.027 0.000 1.045 378 F HN 0.066 nan 8.300 nan 0.000 0.516 379 D N 0.156 120.440 120.400 -0.192 0.000 2.463 379 D HA 0.162 4.801 4.640 -0.001 0.000 0.224 379 D C -0.229 176.044 176.300 -0.045 0.000 1.174 379 D CA 0.168 54.144 54.000 -0.041 0.000 0.829 379 D CB 0.408 41.177 40.800 -0.052 0.000 0.993 379 D HN 0.107 nan 8.370 nan 0.000 0.497 380 S N 0.933 116.619 115.700 -0.024 0.000 2.451 380 S HA 0.305 4.775 4.470 -0.001 0.000 0.301 380 S C 0.325 174.940 174.600 0.026 0.000 1.116 380 S CA -0.885 57.313 58.200 -0.002 0.000 1.093 380 S CB 1.487 64.686 63.200 -0.003 0.000 1.017 380 S HN 0.099 nan 8.310 nan 0.000 0.482 381 N N 1.882 120.593 118.700 0.018 0.000 2.444 381 N HA 0.205 4.944 4.740 -0.001 0.000 0.255 381 N C -0.138 175.389 175.510 0.029 0.000 1.255 381 N CA -0.240 52.826 53.050 0.026 0.000 0.933 381 N CB 0.375 38.873 38.487 0.019 0.000 1.143 381 N HN 0.492 nan 8.380 nan 0.000 0.453 382 L N 0.491 121.734 121.223 0.033 0.000 2.514 382 L HA 0.046 4.385 4.340 -0.001 0.000 0.280 382 L C 1.678 178.563 176.870 0.025 0.000 1.223 382 L CA 0.490 55.350 54.840 0.034 0.000 0.864 382 L CB -0.058 42.021 42.059 0.034 0.000 1.118 382 L HN 0.888 nan 8.230 nan 0.000 0.494 383 G N 1.411 110.226 108.800 0.026 0.000 2.184 383 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.264 383 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.264 383 G C 0.370 175.276 174.900 0.010 0.000 0.975 383 G CA 0.355 45.466 45.100 0.018 0.000 0.642 383 G HN 0.813 nan 8.290 nan 0.000 0.536 384 S N -0.248 115.457 115.700 0.008 0.000 2.600 384 S HA 0.501 4.971 4.470 -0.001 0.000 0.265 384 S C 1.430 176.023 174.600 -0.011 0.000 1.325 384 S CA 0.528 58.725 58.200 -0.005 0.000 1.002 384 S CB 1.443 64.636 63.200 -0.012 0.000 0.921 384 S HN 0.406 nan 8.310 nan 0.000 0.554 385 K N 1.301 121.687 120.400 -0.023 0.000 2.034 385 K HA -0.186 4.134 4.320 -0.001 0.000 0.214 385 K C 2.188 178.779 176.600 -0.016 0.000 1.051 385 K CA 1.974 58.243 56.287 -0.030 0.000 0.931 385 K CB -0.360 32.113 32.500 -0.046 0.000 0.715 385 K HN 0.603 nan 8.250 nan 0.000 0.446 386 K N 0.689 121.060 120.400 -0.047 0.000 2.103 386 K HA -0.102 4.217 4.320 -0.001 0.000 0.207 386 K C 2.026 178.616 176.600 -0.018 0.000 1.048 386 K CA 1.074 57.303 56.287 -0.097 0.000 0.930 386 K CB -0.066 32.091 32.500 -0.572 0.000 0.716 386 K HN 0.146 nan 8.250 nan 0.000 0.444 387 L N 0.134 121.357 121.223 0.001 0.000 2.418 387 L HA -0.039 4.300 4.340 -0.001 0.000 0.218 387 L C 1.497 178.432 176.870 0.109 0.000 1.125 387 L CA 0.822 55.714 54.840 0.085 0.000 0.835 387 L CB -0.075 42.025 42.059 0.069 0.000 0.953 387 L HN 0.182 nan 8.230 nan 0.000 0.454 388 T N -1.952 112.648 114.554 0.078 0.000 3.014 388 T HA 0.103 4.453 4.350 -0.001 0.000 0.250 388 T C 1.044 175.774 174.700 0.050 0.000 1.060 388 T CA -0.043 62.091 62.100 0.056 0.000 1.040 388 T CB 0.349 69.231 68.868 0.023 0.000 0.971 388 T HN 0.083 nan 8.240 nan 0.000 0.497 389 S N 1.610 117.343 115.700 0.056 0.000 2.645 389 S HA 0.438 4.907 4.470 -0.001 0.000 0.266 389 S C 0.295 174.916 174.600 0.035 0.000 1.258 389 S CA -0.489 57.684 58.200 -0.046 0.000 0.990 389 S CB 0.831 63.881 63.200 -0.250 0.000 0.967 389 S HN 0.188 nan 8.310 nan 0.000 0.556 390 T N 1.409 115.908 114.554 -0.092 0.000 2.859 390 T HA 0.448 4.798 4.350 -0.001 0.000 0.281 390 T C -1.187 173.440 174.700 -0.122 0.000 1.005 390 T CA -0.251 61.862 62.100 0.021 0.000 1.025 390 T CB 0.345 69.218 68.868 0.008 0.000 0.977 390 T HN 0.514 nan 8.240 nan 0.000 0.458 391 W N 1.434 122.770 121.300 0.060 0.000 2.702 391 W HA 0.435 5.094 4.660 -0.001 0.000 0.331 391 W C -0.433 176.128 176.519 0.071 0.000 1.049 391 W CA -0.830 56.569 57.345 0.090 0.000 1.230 391 W CB 0.943 30.503 29.460 0.166 0.000 1.408 391 W HN 0.453 nan 8.180 nan 0.000 0.492 392 D N 2.579 123.148 120.400 0.282 0.000 2.256 392 D HA 0.359 4.998 4.640 -0.001 0.000 0.250 392 D C -0.278 176.169 176.300 0.246 0.000 1.093 392 D CA -0.087 54.026 54.000 0.188 0.000 0.882 392 D CB 1.274 42.186 40.800 0.186 0.000 1.185 392 D HN 0.154 nan 8.370 nan 0.000 0.437 393 I N 2.449 123.044 120.570 0.041 0.000 2.321 393 I HA 0.193 4.362 4.170 -0.001 0.000 0.291 393 I C -0.697 175.383 176.117 -0.062 0.000 0.998 393 I CA -0.729 60.569 61.300 -0.004 0.000 1.227 393 I CB 0.658 38.525 38.000 -0.223 0.000 1.368 393 I HN 0.142 nan 8.210 nan 0.000 0.466 394 Y N 3.734 124.070 120.300 0.059 0.000 2.328 394 Y HA 0.241 4.790 4.550 -0.001 0.000 0.336 394 Y C 0.125 176.156 175.900 0.218 0.000 0.960 394 Y CA -0.953 57.220 58.100 0.122 0.000 1.134 394 Y CB 1.176 39.727 38.460 0.153 0.000 1.166 394 Y HN 0.448 nan 8.280 nan 0.000 0.464 395 D N 3.964 124.573 120.400 0.348 0.000 2.344 395 D HA 0.081 4.721 4.640 -0.001 0.000 0.253 395 D C 0.656 177.124 176.300 0.281 0.000 1.255 395 D CA 0.352 54.600 54.000 0.413 0.000 0.894 395 D CB 0.931 41.946 40.800 0.358 0.000 1.067 395 D HN 0.682 nan 8.370 nan 0.000 0.492 396 L N 2.868 124.200 121.223 0.181 0.000 2.362 396 L HA -0.020 4.319 4.340 -0.001 0.000 0.219 396 L C 1.358 178.171 176.870 -0.095 0.000 1.134 396 L CA 0.517 55.346 54.840 -0.018 0.000 0.807 396 L CB -0.042 41.899 42.059 -0.197 0.000 0.927 396 L HN 0.525 nan 8.230 nan 0.000 0.447 397 W N -0.283 121.115 121.300 0.163 0.000 3.278 397 W HA 0.311 4.971 4.660 -0.001 0.000 0.308 397 W C 1.308 177.887 176.519 0.101 0.000 1.253 397 W CA -0.501 56.918 57.345 0.124 0.000 1.759 397 W CB 0.217 29.736 29.460 0.099 0.000 1.093 397 W HN -0.071 nan 8.180 nan 0.000 0.648 398 A N 1.096 124.091 122.820 0.291 0.000 2.366 398 A HA 0.166 4.486 4.320 -0.001 0.000 0.249 398 A C 0.890 178.581 177.584 0.178 0.000 1.084 398 A CA -0.009 52.158 52.037 0.217 0.000 0.794 398 A CB 0.005 19.115 19.000 0.183 0.000 1.034 398 A HN 0.421 nan 8.150 nan 0.000 0.491 399 N N -1.129 117.661 118.700 0.150 0.000 2.747 399 N HA -0.178 4.562 4.740 -0.001 0.000 0.249 399 N C -0.036 175.552 175.510 0.130 0.000 1.107 399 N CA 1.543 54.668 53.050 0.125 0.000 0.707 399 N CB -1.241 37.316 38.487 0.116 0.000 1.054 399 N HN 0.961 nan 8.380 nan 0.000 0.555 400 R N -0.916 119.680 120.500 0.161 0.000 2.490 400 R HA 0.464 4.803 4.340 -0.001 0.000 0.280 400 R C 0.089 176.458 176.300 0.115 0.000 1.077 400 R CA -0.569 55.632 56.100 0.168 0.000 1.065 400 R CB 0.716 31.179 30.300 0.271 0.000 1.003 400 R HN -0.092 nan 8.270 nan 0.000 0.470 401 V N 4.429 124.398 119.914 0.091 0.000 2.539 401 V HA -0.114 4.006 4.120 -0.001 0.000 0.300 401 V C 0.209 176.350 176.094 0.078 0.000 1.019 401 V CA 0.585 62.933 62.300 0.079 0.000 1.160 401 V CB -0.748 31.114 31.823 0.065 0.000 0.901 401 V HN 1.013 nan 8.190 nan 0.000 0.481 402 D N 4.260 124.703 120.400 0.073 0.000 2.371 402 D HA 0.057 4.697 4.640 -0.001 0.000 0.242 402 D C 0.890 177.226 176.300 0.060 0.000 1.218 402 D CA -0.551 53.484 54.000 0.058 0.000 0.945 402 D CB 0.377 41.207 40.800 0.049 0.000 1.137 402 D HN 0.273 nan 8.370 nan 0.000 0.464 403 N N -0.241 118.484 118.700 0.041 0.000 2.289 403 N HA -0.121 4.619 4.740 -0.001 0.000 0.184 403 N C 1.461 176.994 175.510 0.039 0.000 1.016 403 N CA 0.780 53.853 53.050 0.038 0.000 0.872 403 N CB -0.225 38.271 38.487 0.016 0.000 0.973 403 N HN 0.362 nan 8.380 nan 0.000 0.433 404 S N -0.365 115.357 115.700 0.036 0.000 2.362 404 S HA -0.031 4.439 4.470 -0.001 0.000 0.221 404 S C 1.959 176.583 174.600 0.040 0.000 1.032 404 S CA 1.197 59.415 58.200 0.031 0.000 0.973 404 S CB -0.346 62.869 63.200 0.025 0.000 0.849 404 S HN 0.400 nan 8.310 nan 0.000 0.465 405 T N 2.688 117.276 114.554 0.056 0.000 2.708 405 T HA -0.045 4.305 4.350 -0.001 0.000 0.266 405 T C 2.161 176.918 174.700 0.096 0.000 1.037 405 T CA 1.271 63.413 62.100 0.070 0.000 1.146 405 T CB -0.593 68.323 68.868 0.079 0.000 0.865 405 T HN 0.432 nan 8.240 nan 0.000 0.435 406 A N 1.514 124.415 122.820 0.135 0.000 1.908 406 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 406 A C 2.643 180.268 177.584 0.068 0.000 1.181 406 A CA 2.063 54.230 52.037 0.216 0.000 0.627 406 A CB -1.055 18.126 19.000 0.302 0.000 0.818 406 A HN 0.427 nan 8.150 nan 0.000 0.445 407 S N -0.277 115.447 115.700 0.040 0.000 2.359 407 S HA -0.124 4.346 4.470 -0.001 0.000 0.224 407 S C 2.331 176.915 174.600 -0.027 0.000 1.035 407 S CA 1.395 59.591 58.200 -0.006 0.000 1.018 407 S CB -0.546 62.655 63.200 0.002 0.000 0.876 407 S HN 0.834 nan 8.310 nan 0.000 0.448 408 A N 1.316 124.133 122.820 -0.004 0.000 1.883 408 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 408 A C 2.077 179.645 177.584 -0.028 0.000 1.186 408 A CA 1.479 53.510 52.037 -0.009 0.000 0.624 408 A CB -0.765 18.241 19.000 0.010 0.000 0.822 408 A HN 0.515 nan 8.150 nan 0.000 0.444 409 I N -0.533 120.021 120.570 -0.026 0.000 2.252 409 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 409 I C 2.346 178.364 176.117 -0.164 0.000 1.102 409 I CA 1.076 62.341 61.300 -0.058 0.000 1.385 409 I CB -0.367 37.641 38.000 0.014 0.000 1.064 409 I HN 0.262 nan 8.210 nan 0.000 0.414 410 L N 0.450 121.527 121.223 -0.244 0.000 2.093 410 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 410 L C 2.313 179.093 176.870 -0.149 0.000 1.085 410 L CA 1.330 56.006 54.840 -0.273 0.000 0.755 410 L CB -0.838 41.051 42.059 -0.284 0.000 0.904 410 L HN 0.313 nan 8.230 nan 0.000 0.435 411 G N -1.106 107.634 108.800 -0.100 0.000 3.124 411 G HA2 0.008 3.967 3.960 -0.001 0.000 0.212 411 G HA3 0.008 3.967 3.960 -0.001 0.000 0.212 411 G C 0.908 175.775 174.900 -0.055 0.000 1.181 411 G CA -0.177 44.884 45.100 -0.065 0.000 0.803 411 G HN 0.365 nan 8.290 nan 0.000 0.529 412 R N -1.363 119.098 120.500 -0.064 0.000 4.010 412 R HA -0.222 4.117 4.340 -0.001 0.000 0.409 412 R C 1.524 177.805 176.300 -0.030 0.000 1.120 412 R CA 1.104 57.175 56.100 -0.048 0.000 1.244 412 R CB -1.490 28.784 30.300 -0.044 0.000 1.799 412 R HN 0.359 nan 8.270 nan 0.000 0.559 413 N N 0.701 119.386 118.700 -0.026 0.000 2.120 413 N HA -0.075 4.665 4.740 -0.001 0.000 0.188 413 N C 0.484 175.990 175.510 -0.007 0.000 1.024 413 N CA 1.348 54.390 53.050 -0.014 0.000 0.852 413 N CB 0.100 38.580 38.487 -0.011 0.000 1.003 413 N HN 0.397 nan 8.380 nan 0.000 0.424 414 K N 0.192 120.589 120.400 -0.005 0.000 2.238 414 K HA 0.303 4.623 4.320 -0.001 0.000 0.239 414 K C -0.229 176.375 176.600 0.008 0.000 0.987 414 K CA -0.545 55.746 56.287 0.007 0.000 0.857 414 K CB 1.803 34.316 32.500 0.021 0.000 1.154 414 K HN 0.016 nan 8.250 nan 0.000 0.439 415 T N -2.018 112.546 114.554 0.017 0.000 2.928 415 T HA 0.368 4.718 4.350 -0.001 0.000 0.284 415 T C 0.982 175.710 174.700 0.046 0.000 1.008 415 T CA -0.754 61.359 62.100 0.022 0.000 1.057 415 T CB 1.703 70.579 68.868 0.014 0.000 1.018 415 T HN 0.567 nan 8.240 nan 0.000 0.493 416 A N 1.770 124.627 122.820 0.063 0.000 2.014 416 A HA 0.172 4.491 4.320 -0.001 0.000 0.218 416 A C 1.408 179.032 177.584 0.066 0.000 1.163 416 A CA 0.407 52.504 52.037 0.099 0.000 0.652 416 A CB -1.102 17.983 19.000 0.141 0.000 0.808 416 A HN 0.881 nan 8.150 nan 0.000 0.449 417 T N 0.275 114.851 114.554 0.038 0.000 2.905 417 T HA 0.368 4.717 4.350 -0.001 0.000 0.299 417 T C 1.460 176.171 174.700 0.018 0.000 1.024 417 T CA 1.045 63.154 62.100 0.016 0.000 1.151 417 T CB 0.503 69.373 68.868 0.002 0.000 0.987 417 T HN 1.391 nan 8.240 nan 0.000 0.535 418 G N 2.474 111.280 108.800 0.009 0.000 2.267 418 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.257 418 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.257 418 G C 0.815 175.737 174.900 0.036 0.000 0.998 418 G CA 0.463 45.572 45.100 0.015 0.000 0.620 418 G HN 0.689 nan 8.290 nan 0.000 0.529 419 I N 0.261 120.862 120.570 0.051 0.000 2.899 419 I HA 0.317 4.486 4.170 -0.001 0.000 0.257 419 I C 1.220 177.389 176.117 0.086 0.000 1.115 419 I CA 0.211 61.554 61.300 0.071 0.000 1.451 419 I CB -0.042 38.008 38.000 0.083 0.000 1.251 419 I HN 0.003 nan 8.210 nan 0.000 0.456 420 L N 0.838 122.114 121.223 0.089 0.000 2.312 420 L HA 0.202 4.541 4.340 -0.001 0.000 0.281 420 L C -0.327 176.614 176.870 0.120 0.000 1.070 420 L CA -0.603 54.303 54.840 0.111 0.000 0.805 420 L CB 0.509 42.633 42.059 0.109 0.000 1.174 420 L HN 0.120 nan 8.230 nan 0.000 0.434 421 Y N 3.478 123.801 120.300 0.039 0.000 2.712 421 Y HA -0.089 4.461 4.550 -0.001 0.000 0.333 421 Y C 0.496 176.384 175.900 -0.019 0.000 1.225 421 Y CA 0.315 58.423 58.100 0.012 0.000 1.499 421 Y CB 0.347 38.826 38.460 0.033 0.000 1.288 421 Y HN 0.530 nan 8.280 nan 0.000 0.575 422 N N 4.890 123.258 118.700 -0.554 0.000 2.501 422 N HA 0.267 5.006 4.740 -0.001 0.000 0.245 422 N C 0.011 175.188 175.510 -0.556 0.000 0.974 422 N CA 0.371 53.190 53.050 -0.386 0.000 0.941 422 N CB 1.315 39.632 38.487 -0.282 0.000 1.122 422 N HN 0.863 nan 8.380 nan 0.000 0.507 423 A N 2.670 125.327 122.820 -0.273 0.000 2.016 423 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 423 A C 1.762 179.228 177.584 -0.197 0.000 1.162 423 A CA 1.240 53.110 52.037 -0.279 0.000 0.662 423 A CB -0.324 18.472 19.000 -0.339 0.000 0.812 423 A HN 0.643 nan 8.150 nan 0.000 0.450 424 T N -0.339 114.124 114.554 -0.152 0.000 2.746 424 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 424 T C 1.795 176.418 174.700 -0.127 0.000 1.039 424 T CA 1.554 63.584 62.100 -0.116 0.000 1.142 424 T CB -0.152 68.652 68.868 -0.106 0.000 0.866 424 T HN 0.701 nan 8.240 nan 0.000 0.444 425 E N 0.589 120.686 120.200 -0.172 0.000 2.152 425 E HA -0.031 4.318 4.350 -0.001 0.000 0.192 425 E C 1.006 177.509 176.600 -0.161 0.000 0.983 425 E CA 0.568 56.870 56.400 -0.164 0.000 0.818 425 E CB 0.302 29.883 29.700 -0.198 0.000 0.758 425 E HN 0.414 nan 8.360 nan 0.000 0.467 426 Q N 0.743 120.416 119.800 -0.211 0.000 2.444 426 Q HA 0.114 4.453 4.340 -0.001 0.000 0.239 426 Q C -1.229 174.709 176.000 -0.103 0.000 0.853 426 Q CA -0.443 55.275 55.803 -0.142 0.000 0.856 426 Q CB 1.265 29.910 28.738 -0.154 0.000 1.413 426 Q HN 0.193 nan 8.270 nan 0.000 0.437 427 S N 2.435 118.101 115.700 -0.056 0.000 2.559 427 S HA -0.010 4.459 4.470 -0.001 0.000 0.282 427 S C 0.724 175.319 174.600 -0.008 0.000 1.336 427 S CA 0.089 58.263 58.200 -0.044 0.000 1.037 427 S CB 0.294 63.506 63.200 0.020 0.000 0.853 427 S HN 0.646 nan 8.310 nan 0.000 0.523 428 Y N 1.611 121.965 120.300 0.090 0.000 2.165 428 Y HA -0.143 4.406 4.550 -0.001 0.000 0.286 428 Y C 2.647 178.530 175.900 -0.028 0.000 1.155 428 Y CA 1.970 60.060 58.100 -0.016 0.000 1.164 428 Y CB -0.324 38.073 38.460 -0.106 0.000 0.978 428 Y HN 0.748 nan 8.280 nan 0.000 0.513 429 K N 0.496 120.980 120.400 0.140 0.000 2.009 429 K HA -0.241 4.078 4.320 -0.001 0.000 0.210 429 K C 1.428 178.078 176.600 0.083 0.000 1.049 429 K CA 2.245 58.585 56.287 0.088 0.000 0.929 429 K CB -0.223 32.324 32.500 0.078 0.000 0.714 429 K HN 0.213 nan 8.250 nan 0.000 0.440 430 D N -0.440 120.008 120.400 0.080 0.000 2.092 430 D HA -0.145 4.495 4.640 -0.001 0.000 0.193 430 D C 1.819 178.182 176.300 0.106 0.000 0.994 430 D CA 1.606 55.652 54.000 0.077 0.000 0.828 430 D CB -0.686 40.147 40.800 0.056 0.000 0.963 430 D HN 0.480 nan 8.370 nan 0.000 0.450 431 G N 0.331 109.214 108.800 0.138 0.000 2.469 431 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.220 431 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.220 431 G C 1.653 176.659 174.900 0.175 0.000 1.136 431 G CA 0.591 45.800 45.100 0.181 0.000 0.759 431 G HN 0.255 nan 8.290 nan 0.000 0.562 432 L N 0.712 122.010 121.223 0.124 0.000 2.072 432 L HA -0.047 4.293 4.340 -0.001 0.000 0.205 432 L C 3.191 180.223 176.870 0.269 0.000 1.079 432 L CA 1.186 56.145 54.840 0.198 0.000 0.752 432 L CB -0.351 41.732 42.059 0.040 0.000 0.906 432 L HN 0.159 nan 8.230 nan 0.000 0.436 433 S N -0.126 115.666 115.700 0.153 0.000 2.368 433 S HA -0.162 4.308 4.470 -0.001 0.000 0.225 433 S C 1.855 176.511 174.600 0.094 0.000 1.030 433 S CA 1.206 59.471 58.200 0.107 0.000 0.999 433 S CB -0.181 63.064 63.200 0.075 0.000 0.844 433 S HN 0.359 nan 8.310 nan 0.000 0.459 434 K N 0.997 121.463 120.400 0.109 0.000 2.439 434 K HA 0.078 4.397 4.320 -0.001 0.000 0.197 434 K C 0.254 176.910 176.600 0.093 0.000 1.041 434 K CA 0.218 56.558 56.287 0.088 0.000 0.970 434 K CB -0.100 32.455 32.500 0.091 0.000 0.773 434 K HN 0.187 nan 8.250 nan 0.000 0.479 435 N N 2.063 120.857 118.700 0.157 0.000 2.815 435 N HA -0.162 4.578 4.740 -0.001 0.000 0.248 435 N C -1.159 174.451 175.510 0.166 0.000 1.110 435 N CA 0.444 53.544 53.050 0.085 0.000 0.699 435 N CB -1.270 37.151 38.487 -0.111 0.000 1.040 435 N HN 0.229 nan 8.380 nan 0.000 0.555 436 D N 0.220 120.800 120.400 0.300 0.000 2.412 436 D HA 0.086 4.726 4.640 -0.001 0.000 0.257 436 D C 1.089 177.585 176.300 0.328 0.000 1.217 436 D CA 0.577 54.732 54.000 0.258 0.000 0.897 436 D CB 0.687 41.640 40.800 0.254 0.000 1.132 436 D HN 0.248 nan 8.370 nan 0.000 0.493 437 T N 4.408 119.100 114.554 0.229 0.000 2.822 437 T HA -0.191 4.158 4.350 -0.001 0.000 0.270 437 T C 1.876 176.703 174.700 0.213 0.000 1.064 437 T CA 0.953 63.194 62.100 0.235 0.000 1.131 437 T CB 0.042 69.011 68.868 0.169 0.000 0.858 437 T HN 0.477 nan 8.240 nan 0.000 0.483 438 R N 0.466 121.072 120.500 0.178 0.000 2.139 438 R HA -0.011 4.329 4.340 -0.001 0.000 0.243 438 R C 1.918 178.223 176.300 0.009 0.000 1.145 438 R CA 1.122 57.299 56.100 0.128 0.000 0.976 438 R CB -0.343 30.086 30.300 0.214 0.000 0.866 438 R HN 0.398 nan 8.270 nan 0.000 0.449 439 L N -1.553 119.648 121.223 -0.037 0.000 2.664 439 L HA 0.160 4.500 4.340 -0.001 0.000 0.233 439 L C 0.787 177.402 176.870 -0.426 0.000 1.113 439 L CA 0.033 54.698 54.840 -0.291 0.000 0.896 439 L CB 0.340 42.144 42.059 -0.424 0.000 1.163 439 L HN 0.082 nan 8.230 nan 0.000 0.497 440 F N -0.061 119.836 119.950 -0.088 0.000 2.704 440 F HA 0.389 4.916 4.527 -0.001 0.000 0.304 440 F C 1.691 177.507 175.800 0.026 0.000 1.094 440 F CA 0.372 58.288 58.000 -0.140 0.000 1.275 440 F CB 0.419 39.239 39.000 -0.300 0.000 1.073 440 F HN 0.095 nan 8.300 nan 0.000 0.586 441 G N 0.825 109.751 108.800 0.211 0.000 2.562 441 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.250 441 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.250 441 G C -0.571 174.532 174.900 0.339 0.000 1.269 441 G CA -0.364 44.875 45.100 0.232 0.000 0.919 441 G HN 0.306 nan 8.290 nan 0.000 0.574 442 Q N -0.102 119.869 119.800 0.284 0.000 2.333 442 Q HA 0.593 4.933 4.340 -0.001 0.000 0.267 442 Q C -0.008 175.990 176.000 -0.004 0.000 1.012 442 Q CA -0.547 55.359 55.803 0.172 0.000 0.824 442 Q CB 1.311 30.117 28.738 0.114 0.000 1.290 442 Q HN 0.707 nan 8.270 nan 0.000 0.449 443 K N 4.487 124.699 120.400 -0.313 0.000 2.412 443 K HA 0.084 4.404 4.320 -0.001 0.000 0.284 443 K C 0.276 176.711 176.600 -0.274 0.000 1.046 443 K CA 0.243 56.123 56.287 -0.679 0.000 0.999 443 K CB 0.100 32.131 32.500 -0.783 0.000 0.941 443 K HN 0.834 nan 8.250 nan 0.000 0.474 444 I N 0.715 121.155 120.570 -0.217 0.000 4.082 444 I HA 0.418 4.588 4.170 -0.001 0.000 0.337 444 I C 0.506 176.559 176.117 -0.107 0.000 1.352 444 I CA -0.378 60.860 61.300 -0.104 0.000 1.097 444 I CB 0.730 38.710 38.000 -0.034 0.000 1.048 444 I HN 0.751 nan 8.210 nan 0.000 0.393 445 G N 1.296 110.008 108.800 -0.146 0.000 2.350 445 G HA2 0.344 4.303 3.960 -0.001 0.000 0.276 445 G HA3 0.344 4.303 3.960 -0.001 0.000 0.276 445 G C -1.309 173.538 174.900 -0.087 0.000 1.313 445 G CA -0.052 44.988 45.100 -0.100 0.000 0.903 445 G HN 0.531 nan 8.290 nan 0.000 0.490 446 S N -1.326 114.351 115.700 -0.037 0.000 2.588 446 S HA 0.819 5.288 4.470 -0.001 0.000 0.275 446 S C -1.178 173.448 174.600 0.043 0.000 1.130 446 S CA -0.809 57.401 58.200 0.016 0.000 0.855 446 S CB 2.159 65.373 63.200 0.024 0.000 1.116 446 S HN 1.215 nan 8.310 nan 0.000 0.472 447 L N 1.798 123.088 121.223 0.111 0.000 2.356 447 L HA 0.665 5.005 4.340 -0.001 0.000 0.277 447 L C -0.723 176.254 176.870 0.178 0.000 0.996 447 L CA -0.282 54.634 54.840 0.126 0.000 0.822 447 L CB 2.006 44.142 42.059 0.128 0.000 1.256 447 L HN 0.903 nan 8.230 nan 0.000 0.413 448 S N 4.336 120.114 115.700 0.129 0.000 2.621 448 S HA 0.580 5.050 4.470 -0.001 0.000 0.302 448 S C -2.522 172.153 174.600 0.125 0.000 1.093 448 S CA -1.189 57.087 58.200 0.127 0.000 1.017 448 S CB 2.041 65.287 63.200 0.077 0.000 1.077 448 S HN 0.432 nan 8.310 nan 0.000 0.517 449 P HA 0.114 nan 4.420 nan 0.000 0.265 449 P C 0.066 177.414 177.300 0.079 0.000 1.187 449 P CA 0.578 63.743 63.100 0.107 0.000 0.766 449 P CB 0.166 31.919 31.700 0.089 0.000 0.820 450 N N -2.035 116.710 118.700 0.074 0.000 2.929 450 N HA -0.214 4.526 4.740 -0.001 0.000 0.234 450 N C 0.191 175.734 175.510 0.055 0.000 0.908 450 N CA 1.681 54.766 53.050 0.058 0.000 0.993 450 N CB -1.796 36.718 38.487 0.046 0.000 1.075 450 N HN 0.569 nan 8.380 nan 0.000 0.603 451 A N 0.905 123.763 122.820 0.064 0.000 2.264 451 A HA 0.734 5.054 4.320 -0.001 0.000 0.304 451 A C 0.653 178.276 177.584 0.064 0.000 1.100 451 A CA -0.539 51.533 52.037 0.058 0.000 0.839 451 A CB 0.601 19.635 19.000 0.058 0.000 1.121 451 A HN 0.368 nan 8.150 nan 0.000 0.496 452 I N -0.510 120.094 120.570 0.057 0.000 2.441 452 I HA 0.649 4.819 4.170 -0.001 0.000 0.295 452 I C -0.792 175.363 176.117 0.062 0.000 0.994 452 I CA -0.949 60.389 61.300 0.064 0.000 1.144 452 I CB 1.549 39.584 38.000 0.059 0.000 1.314 452 I HN 0.482 nan 8.210 nan 0.000 0.445 453 L N 7.292 128.560 121.223 0.073 0.000 2.278 453 L HA 0.477 4.816 4.340 -0.001 0.000 0.287 453 L C -0.749 176.184 176.870 0.104 0.000 1.072 453 L CA 0.189 55.069 54.840 0.066 0.000 0.819 453 L CB 0.259 42.351 42.059 0.055 0.000 1.176 453 L HN 0.888 nan 8.230 nan 0.000 0.435 454 N N 2.458 121.214 118.700 0.093 0.000 2.238 454 N HA 0.710 5.450 4.740 -0.001 0.000 0.302 454 N C -1.053 174.535 175.510 0.131 0.000 1.072 454 N CA -0.582 52.537 53.050 0.114 0.000 0.792 454 N CB 1.924 40.461 38.487 0.084 0.000 1.425 454 N HN 0.543 nan 8.380 nan 0.000 0.478 455 T N -1.130 113.520 114.554 0.159 0.000 2.754 455 T HA 0.516 4.866 4.350 -0.001 0.000 0.296 455 T C -0.748 174.030 174.700 0.129 0.000 1.205 455 T CA -0.601 61.598 62.100 0.165 0.000 1.009 455 T CB 1.218 70.236 68.868 0.249 0.000 1.368 455 T HN 0.445 nan 8.240 nan 0.000 0.509 456 T N 1.657 116.277 114.554 0.111 0.000 2.771 456 T HA 0.623 4.972 4.350 -0.001 0.000 0.281 456 T C -0.567 174.182 174.700 0.083 0.000 0.982 456 T CA -0.481 61.670 62.100 0.086 0.000 0.978 456 T CB 0.838 69.743 68.868 0.062 0.000 0.930 456 T HN 0.452 nan 8.240 nan 0.000 0.447 457 V N 6.709 126.670 119.914 0.078 0.000 2.448 457 V HA 0.396 4.516 4.120 -0.001 0.000 0.295 457 V C -2.249 173.869 176.094 0.041 0.000 1.025 457 V CA -2.342 59.995 62.300 0.062 0.000 0.859 457 V CB 1.518 33.390 31.823 0.082 0.000 0.988 457 V HN 0.663 nan 8.190 nan 0.000 0.431 458 P HA 0.211 nan 4.420 nan 0.000 0.272 458 P C -0.302 177.000 177.300 0.005 0.000 1.240 458 P CA -0.179 62.914 63.100 -0.012 0.000 0.791 458 P CB 0.491 32.158 31.700 -0.055 0.000 0.978 459 A N 1.555 124.374 122.820 -0.002 0.000 2.546 459 A HA -0.020 4.299 4.320 -0.001 0.000 0.243 459 A C 0.461 178.077 177.584 0.054 0.000 1.063 459 A CA 0.353 52.412 52.037 0.037 0.000 0.757 459 A CB -1.355 17.619 19.000 -0.043 0.000 0.991 459 A HN 0.825 nan 8.150 nan 0.000 0.503 460 H N -0.118 118.898 119.070 -0.089 0.000 2.820 460 H HA -0.219 4.337 4.556 -0.001 0.000 0.295 460 H C 0.846 175.943 175.328 -0.386 0.000 1.187 460 H CA 0.360 56.241 56.048 -0.278 0.000 1.144 460 H CB -1.303 28.157 29.762 -0.504 0.000 1.354 460 H HN 1.007 nan 8.280 nan 0.000 0.395 461 G N -0.064 108.694 108.800 -0.069 0.000 3.013 461 G HA2 0.708 4.667 3.960 -0.001 0.000 0.278 461 G HA3 0.708 4.667 3.960 -0.001 0.000 0.278 461 G C -0.908 173.969 174.900 -0.039 0.000 1.353 461 G CA -0.452 44.582 45.100 -0.109 0.000 1.043 461 G HN 0.176 nan 8.290 nan 0.000 0.523 462 I N -0.732 119.800 120.570 -0.064 0.000 2.802 462 I HA 0.670 4.839 4.170 -0.001 0.000 0.298 462 I C -0.660 175.453 176.117 -0.006 0.000 1.176 462 I CA -1.197 60.093 61.300 -0.017 0.000 1.025 462 I CB 2.229 40.208 38.000 -0.034 0.000 1.243 462 I HN 0.670 nan 8.210 nan 0.000 0.424 463 A N 6.217 129.028 122.820 -0.015 0.000 2.287 463 A HA 0.673 4.992 4.320 -0.001 0.000 0.317 463 A C -1.549 175.889 177.584 -0.243 0.000 1.220 463 A CA -0.254 51.683 52.037 -0.167 0.000 0.835 463 A CB 0.586 19.459 19.000 -0.211 0.000 1.180 463 A HN 0.512 nan 8.150 nan 0.000 0.500 464 F N 3.472 123.161 119.950 -0.434 0.000 2.500 464 F HA 0.602 5.129 4.527 -0.000 0.000 0.349 464 F C -1.237 174.417 175.800 -0.244 0.000 1.127 464 F CA -1.214 56.634 58.000 -0.252 0.000 0.998 464 F CB 0.751 39.773 39.000 0.036 0.000 1.237 464 F HN 0.566 nan 8.300 nan 0.000 0.439 465 Y N 3.760 123.959 120.300 -0.167 0.000 2.509 465 Y HA 0.592 5.141 4.550 -0.000 0.000 0.341 465 Y C -0.007 175.751 175.900 -0.238 0.000 1.038 465 Y CA -1.273 56.754 58.100 -0.122 0.000 1.089 465 Y CB 1.881 40.340 38.460 -0.001 0.000 1.241 465 Y HN 0.398 nan 8.280 nan 0.000 0.468 466 R N 3.088 123.650 120.500 0.104 0.000 2.393 466 R HA 0.549 4.888 4.340 -0.001 0.000 0.315 466 R C -1.907 174.527 176.300 0.223 0.000 0.952 466 R CA -0.432 55.703 56.100 0.059 0.000 0.842 466 R CB 0.684 30.979 30.300 -0.008 0.000 1.163 466 R HN 0.723 nan 8.270 nan 0.000 0.450 467 L N 5.299 126.645 121.223 0.206 0.000 2.295 467 L HA 0.576 4.915 4.340 -0.001 0.000 0.285 467 L C 0.131 177.317 176.870 0.526 0.000 1.035 467 L CA -0.820 54.236 54.840 0.360 0.000 0.806 467 L CB 1.589 43.797 42.059 0.249 0.000 1.214 467 L HN 0.593 nan 8.230 nan 0.000 0.426 468 R N 2.913 123.740 120.500 0.545 0.000 2.711 468 R HA 0.510 4.850 4.340 -0.001 0.000 0.284 468 R C -2.627 173.779 176.300 0.177 0.000 0.968 468 R CA -2.094 54.226 56.100 0.366 0.000 0.924 468 R CB 1.749 32.135 30.300 0.142 0.000 1.162 468 R HN 0.282 nan 8.270 nan 0.000 0.465 469 P HA 0.064 nan 4.420 nan 0.000 0.271 469 P C -0.391 176.708 177.300 -0.336 0.000 1.216 469 P CA 0.088 62.745 63.100 -0.739 0.000 0.776 469 P CB 0.823 32.081 31.700 -0.738 0.000 0.881 470 S N 0.000 115.507 115.700 -0.321 0.000 2.498 470 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 470 S CA 0.000 58.102 58.200 -0.163 0.000 1.107 470 S CB 0.000 63.126 63.200 -0.123 0.000 0.593 470 S HN 0.000 nan 8.310 nan 0.000 0.517