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 3ck7_1_A DATA FIRST_RESID 42 DATA SEQUENCE FDQQGVFVKG YAMLGVTXXX XXXXXXXXXX XDEGESGFYR TTFNCNELPT DATA SEQUENCE DECLWAWQKN QDIPQLTSIS WSPSSQRTEW VYVRLGYDIT QYNFFLDQTE DATA SEQUENCE GMTDAETLRQ RAEIRFLRAL HYWYFLDLFG KAPFKEHFSN DLPVEKKGTE DATA SEQUENCE LYTYIQNELN EIEADMYEPR QAPFGRADKA ANWLLRARLY LNAGVYTGQT DATA SEQUENCE DYAKAEEYAS KVIGSAYKLC TNYSELFMAD NDENENAMQE IILPIRQDGV DATA SEQUENCE KTRNYGGSTY LVCGTRVAGM PRMGTTNGWS CIFARAAMVQ KFFSNLEDVP DATA SEQUENCE MLPADVEIPT KGLDTDEQID AFDAEHGIRT EDMIKAAGDD RALLYSGVGG DATA SEQUENCE GRRKIQTDAI SGFTDGLSIV KWQNYRSDGK PVSHATYPDT DIPLFRLAEA DATA SEQUENCE YLTRAEAIFR QGGDATGDIN ELRKRANCTR KVQTVTEQEL IDEWAREFYL DATA SEQUENCE EGRRRSDLVR FGMFTTNKYL WDWKGGAMNG TSVASYYNKY PIPVSDINNN DATA SEQUENCE RNMSQNEGYK 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 42 F HA 0.000 nan 4.527 nan 0.000 0.279 42 F C 0.000 175.831 175.800 0.052 0.000 0.967 42 F CA 0.000 58.038 58.000 0.063 0.000 1.383 42 F CB 0.000 38.995 39.000 -0.007 0.000 1.145 43 D N 5.053 125.135 120.400 -0.531 0.000 2.500 43 D HA 0.179 4.817 4.640 -0.003 0.000 0.219 43 D C 1.138 176.991 176.300 -0.744 0.000 1.137 43 D CA 0.207 53.925 54.000 -0.470 0.000 0.946 43 D CB 0.994 41.682 40.800 -0.187 0.000 1.022 43 D HN 0.743 nan 8.370 nan 0.000 0.518 44 Q N 2.026 121.207 119.800 -1.032 0.000 2.062 44 Q HA -0.362 3.976 4.340 -0.003 0.000 0.209 44 Q C 1.549 177.569 176.000 0.033 0.000 0.996 44 Q CA 1.908 57.366 55.803 -0.575 0.000 0.859 44 Q CB 0.138 28.806 28.738 -0.118 0.000 0.920 44 Q HN 0.544 nan 8.270 nan 0.000 0.415 45 Q N -0.588 119.214 119.800 0.003 0.000 2.061 45 Q HA -0.138 4.200 4.340 -0.003 0.000 0.204 45 Q C 1.869 177.959 176.000 0.151 0.000 0.984 45 Q CA 2.260 58.130 55.803 0.111 0.000 0.846 45 Q CB -0.847 27.917 28.738 0.043 0.000 0.902 45 Q HN 0.499 nan 8.270 nan 0.000 0.421 46 G N -0.773 108.053 108.800 0.043 0.000 2.408 46 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.217 46 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.217 46 G C 1.386 176.332 174.900 0.077 0.000 1.150 46 G CA 0.941 46.065 45.100 0.041 0.000 0.776 46 G HN 0.310 nan 8.290 nan 0.000 0.542 47 V N 0.338 120.321 119.914 0.115 0.000 2.453 47 V HA -0.050 4.068 4.120 -0.003 0.000 0.247 47 V C 2.272 178.497 176.094 0.218 0.000 1.048 47 V CA 1.402 63.837 62.300 0.225 0.000 1.049 47 V CB -0.632 31.459 31.823 0.447 0.000 0.672 47 V HN 0.345 nan 8.190 nan 0.000 0.457 48 F N 1.172 121.179 119.950 0.094 0.000 2.069 48 F HA -0.188 4.337 4.527 -0.003 0.000 0.298 48 F C 2.260 178.060 175.800 -0.000 0.000 1.113 48 F CA 1.851 59.767 58.000 -0.140 0.000 1.214 48 F CB -0.511 38.466 39.000 -0.039 0.000 0.978 48 F HN -0.040 nan 8.300 nan 0.000 0.474 49 V N 0.772 120.695 119.914 0.016 0.000 2.332 49 V HA -0.345 3.774 4.120 -0.003 0.000 0.248 49 V C 2.382 178.437 176.094 -0.066 0.000 1.055 49 V CA 2.383 64.651 62.300 -0.052 0.000 1.038 49 V CB -0.742 31.101 31.823 0.035 0.000 0.651 49 V HN 0.304 nan 8.190 nan 0.000 0.450 50 K N 0.089 120.467 120.400 -0.036 0.000 2.209 50 K HA -0.094 4.224 4.320 -0.003 0.000 0.204 50 K C 2.235 178.793 176.600 -0.071 0.000 1.048 50 K CA 1.212 57.475 56.287 -0.040 0.000 0.940 50 K CB -0.600 31.888 32.500 -0.020 0.000 0.729 50 K HN 0.576 nan 8.250 nan 0.000 0.451 51 G N 0.514 109.248 108.800 -0.109 0.000 2.446 51 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.217 51 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.217 51 G C 1.189 176.039 174.900 -0.083 0.000 1.168 51 G CA 0.891 45.955 45.100 -0.058 0.000 0.771 51 G HN 0.228 nan 8.290 nan 0.000 0.551 52 Y N 1.174 121.344 120.300 -0.215 0.000 2.200 52 Y HA 0.105 4.653 4.550 -0.002 0.000 0.290 52 Y C 3.156 178.972 175.900 -0.140 0.000 1.137 52 Y CA 0.822 58.800 58.100 -0.203 0.000 1.163 52 Y CB -0.387 37.894 38.460 -0.297 0.000 0.988 52 Y HN 0.261 nan 8.280 nan 0.000 0.518 53 A N -0.103 122.733 122.820 0.027 0.000 1.978 53 A HA -0.260 4.059 4.320 -0.003 0.000 0.220 53 A C 2.199 179.770 177.584 -0.022 0.000 1.170 53 A CA 1.828 53.858 52.037 -0.011 0.000 0.636 53 A CB -0.859 18.124 19.000 -0.029 0.000 0.810 53 A HN 0.494 nan 8.150 nan 0.000 0.448 54 M N -0.660 118.917 119.600 -0.038 0.000 2.435 54 M HA -0.108 4.370 4.480 -0.003 0.000 0.262 54 M C 1.680 177.960 176.300 -0.033 0.000 1.065 54 M CA 0.988 56.264 55.300 -0.039 0.000 1.076 54 M CB -0.424 32.120 32.600 -0.093 0.000 1.403 54 M HN 0.416 nan 8.290 nan 0.000 0.454 55 L N -1.403 119.776 121.223 -0.073 0.000 2.179 55 L HA -0.027 4.311 4.340 -0.003 0.000 0.208 55 L C 2.061 179.006 176.870 0.125 0.000 1.096 55 L CA 0.945 55.730 54.840 -0.090 0.000 0.779 55 L CB -0.450 41.542 42.059 -0.112 0.000 0.922 55 L HN 0.368 nan 8.230 nan 0.000 0.443 56 G N -0.742 108.086 108.800 0.048 0.000 3.441 56 G HA2 0.371 4.330 3.960 -0.003 0.000 0.263 56 G HA3 0.371 4.330 3.960 -0.003 0.000 0.263 56 G C -0.081 174.812 174.900 -0.012 0.000 1.014 56 G CA 0.381 45.497 45.100 0.027 0.000 0.833 56 G HN 0.084 nan 8.290 nan 0.000 0.514 57 V N -1.687 118.217 119.914 -0.017 0.000 3.007 57 V HA 0.930 5.049 4.120 -0.003 0.000 0.311 57 V C -0.244 175.812 176.094 -0.063 0.000 1.120 57 V CA -0.214 62.051 62.300 -0.058 0.000 0.980 57 V CB 1.429 33.209 31.823 -0.072 0.000 1.033 57 V HN 0.232 nan 8.190 nan 0.000 0.429 74 E N 1.881 121.977 120.200 -0.174 0.000 2.028 74 E HA -0.052 4.296 4.350 -0.003 0.000 0.190 74 E C 1.698 178.189 176.600 -0.180 0.000 0.984 74 E CA 1.291 57.586 56.400 -0.175 0.000 0.800 74 E CB -0.244 29.398 29.700 -0.097 0.000 0.758 74 E HN 0.551 nan 8.360 nan 0.000 0.448 75 G N 0.708 109.469 108.800 -0.066 0.000 2.498 75 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.219 75 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.219 75 G C 1.353 176.145 174.900 -0.180 0.000 1.119 75 G CA 0.446 45.560 45.100 0.023 0.000 0.766 75 G HN 0.224 nan 8.290 nan 0.000 0.552 76 E N 0.662 120.623 120.200 -0.398 0.000 2.190 76 E HA -0.045 4.303 4.350 -0.003 0.000 0.191 76 E C 2.553 178.639 176.600 -0.856 0.000 0.978 76 E CA 0.971 56.962 56.400 -0.681 0.000 0.839 76 E CB 0.013 29.063 29.700 -1.083 0.000 0.787 76 E HN 0.542 nan 8.360 nan 0.000 0.473 77 S N 0.241 115.452 115.700 -0.815 0.000 2.634 77 S HA 0.197 4.665 4.470 -0.003 0.000 0.221 77 S C 1.037 175.431 174.600 -0.343 0.000 0.952 77 S CA -0.112 57.689 58.200 -0.665 0.000 0.930 77 S CB 0.047 62.853 63.200 -0.657 0.000 0.780 77 S HN 0.111 nan 8.310 nan 0.000 0.498 78 G N 0.893 109.527 108.800 -0.277 0.000 2.664 78 G HA2 0.320 4.278 3.960 -0.003 0.000 0.242 78 G HA3 0.320 4.278 3.960 -0.003 0.000 0.242 78 G C 0.250 175.089 174.900 -0.103 0.000 1.225 78 G CA -0.487 44.527 45.100 -0.144 0.000 0.849 78 G HN 0.270 nan 8.290 nan 0.000 0.581 79 F N 0.767 120.651 119.950 -0.109 0.000 2.051 79 F HA -0.147 4.378 4.527 -0.004 0.000 0.296 79 F C 2.237 177.955 175.800 -0.135 0.000 1.122 79 F CA 2.009 59.937 58.000 -0.119 0.000 1.201 79 F CB -0.461 38.509 39.000 -0.050 0.000 0.978 79 F HN 0.517 nan 8.300 nan 0.000 0.472 80 Y N 0.906 121.036 120.300 -0.282 0.000 2.200 80 Y HA -0.165 4.383 4.550 -0.003 0.000 0.290 80 Y C 2.859 178.578 175.900 -0.302 0.000 1.137 80 Y CA 2.102 60.006 58.100 -0.328 0.000 1.163 80 Y CB -0.479 37.971 38.460 -0.016 0.000 0.988 80 Y HN 0.090 nan 8.280 nan 0.000 0.518 81 R N -0.240 120.098 120.500 -0.269 0.000 2.075 81 R HA -0.143 4.195 4.340 -0.003 0.000 0.232 81 R C 2.247 178.339 176.300 -0.348 0.000 1.126 81 R CA 2.074 57.908 56.100 -0.444 0.000 0.963 81 R CB -0.536 29.425 30.300 -0.566 0.000 0.858 81 R HN 0.523 nan 8.270 nan 0.000 0.435 82 T N -1.934 112.416 114.554 -0.340 0.000 2.777 82 T HA -0.132 4.216 4.350 -0.003 0.000 0.266 82 T C 2.022 176.522 174.700 -0.334 0.000 1.040 82 T CA 1.629 63.570 62.100 -0.266 0.000 1.141 82 T CB -0.745 67.994 68.868 -0.215 0.000 0.868 82 T HN 0.458 nan 8.240 nan 0.000 0.444 83 T N -0.241 114.002 114.554 -0.517 0.000 2.777 83 T HA -0.029 4.319 4.350 -0.003 0.000 0.266 83 T C 1.667 176.181 174.700 -0.309 0.000 1.040 83 T CA 0.914 62.698 62.100 -0.527 0.000 1.141 83 T CB -1.016 67.294 68.868 -0.931 0.000 0.868 83 T HN 0.309 nan 8.240 nan 0.000 0.444 84 F N 3.509 123.152 119.950 -0.511 0.000 2.065 84 F HA -0.135 4.390 4.527 -0.003 0.000 0.298 84 F C 2.061 177.776 175.800 -0.141 0.000 1.112 84 F CA 1.697 59.484 58.000 -0.355 0.000 1.212 84 F CB -0.713 37.975 39.000 -0.520 0.000 0.975 84 F HN 0.058 nan 8.300 nan 0.000 0.476 85 N N 0.123 118.930 118.700 0.178 0.000 2.104 85 N HA -0.198 4.540 4.740 -0.003 0.000 0.190 85 N C 1.993 177.494 175.510 -0.015 0.000 1.024 85 N CA 1.842 54.976 53.050 0.140 0.000 0.853 85 N CB -1.184 37.355 38.487 0.087 0.000 1.008 85 N HN 0.365 nan 8.380 nan 0.000 0.424 86 C N 0.424 119.635 119.300 -0.148 0.000 2.419 86 C HA 0.011 4.469 4.460 -0.003 0.000 0.283 86 C C 1.897 176.871 174.990 -0.028 0.000 1.373 86 C CA 0.349 59.247 59.018 -0.199 0.000 1.781 86 C CB -1.403 25.950 27.740 -0.645 0.000 1.886 86 C HN 0.505 nan 8.230 nan 0.000 0.520 87 N N -0.565 118.063 118.700 -0.119 0.000 2.236 87 N HA 0.010 4.748 4.740 -0.003 0.000 0.196 87 N C 1.454 176.867 175.510 -0.162 0.000 1.114 87 N CA 0.193 53.168 53.050 -0.126 0.000 0.859 87 N CB 0.292 38.702 38.487 -0.128 0.000 0.982 87 N HN 0.530 nan 8.380 nan 0.000 0.493 88 E N 0.367 120.450 120.200 -0.195 0.000 2.520 88 E HA 0.143 4.492 4.350 -0.003 0.000 0.201 88 E C 1.833 178.456 176.600 0.038 0.000 0.894 88 E CA 0.034 56.317 56.400 -0.196 0.000 1.161 88 E CB 0.022 29.356 29.700 -0.610 0.000 1.137 88 E HN 0.149 nan 8.360 nan 0.000 0.510 89 L N 1.522 122.822 121.223 0.129 0.000 2.189 89 L HA -0.138 4.200 4.340 -0.003 0.000 0.214 89 L C -0.733 176.302 176.870 0.275 0.000 1.097 89 L CA 1.378 56.353 54.840 0.225 0.000 0.764 89 L CB -1.393 40.811 42.059 0.242 0.000 0.900 89 L HN 0.102 nan 8.230 nan 0.000 0.436 90 P HA 0.019 nan 4.420 nan 0.000 0.257 90 P C 0.698 178.306 177.300 0.514 0.000 1.241 90 P CA 0.444 63.833 63.100 0.481 0.000 0.816 90 P CB 0.147 32.291 31.700 0.740 0.000 1.150 91 T N -2.376 112.354 114.554 0.293 0.000 2.852 91 T HA 0.138 4.487 4.350 -0.003 0.000 0.281 91 T C 1.013 175.411 174.700 -0.504 0.000 0.993 91 T CA -0.412 61.653 62.100 -0.059 0.000 0.933 91 T CB 0.305 69.104 68.868 -0.115 0.000 1.187 91 T HN -0.068 nan 8.240 nan 0.000 0.559 92 D N -0.969 118.715 120.400 -1.193 0.000 2.349 92 D HA -0.034 4.604 4.640 -0.003 0.000 0.224 92 D C 1.263 177.393 176.300 -0.283 0.000 1.029 92 D CA 0.412 53.805 54.000 -1.012 0.000 0.879 92 D CB -0.170 40.014 40.800 -1.028 0.000 0.906 92 D HN 0.799 nan 8.370 nan 0.000 0.528 93 E N -0.308 119.797 120.200 -0.159 0.000 2.122 93 E HA 0.070 4.418 4.350 -0.003 0.000 0.190 93 E C 0.981 177.627 176.600 0.077 0.000 0.977 93 E CA 0.818 57.227 56.400 0.015 0.000 0.820 93 E CB 0.290 30.051 29.700 0.102 0.000 0.770 93 E HN 0.507 nan 8.360 nan 0.000 0.462 94 C N -1.439 117.894 119.300 0.056 0.000 3.336 94 C HA 0.765 5.223 4.460 -0.003 0.000 0.339 94 C C -1.222 173.742 174.990 -0.043 0.000 1.468 94 C CA -1.270 57.765 59.018 0.028 0.000 1.287 94 C CB 0.804 28.622 27.740 0.130 0.000 1.682 94 C HN 0.130 nan 8.230 nan 0.000 0.451 95 L N 0.740 121.791 121.223 -0.287 0.000 2.434 95 L HA 0.525 4.864 4.340 -0.003 0.000 0.260 95 L C -1.190 175.528 176.870 -0.253 0.000 0.983 95 L CA -0.355 54.294 54.840 -0.319 0.000 0.820 95 L CB 2.046 43.740 42.059 -0.609 0.000 1.361 95 L HN 0.889 nan 8.230 nan 0.000 0.410 96 W N 2.391 123.622 121.300 -0.115 0.000 2.331 96 W HA 0.346 5.005 4.660 -0.002 0.000 0.306 96 W C 0.498 177.050 176.519 0.054 0.000 1.162 96 W CA -0.339 57.038 57.345 0.054 0.000 1.232 96 W CB 1.847 31.412 29.460 0.175 0.000 1.235 96 W HN 0.781 nan 8.180 nan 0.000 0.479 97 A N 5.622 128.306 122.820 -0.226 0.000 2.019 97 A HA -0.193 4.125 4.320 -0.003 0.000 0.219 97 A C 0.305 177.586 177.584 -0.506 0.000 1.164 97 A CA 0.885 52.776 52.037 -0.243 0.000 0.644 97 A CB -0.503 18.313 19.000 -0.308 0.000 0.805 97 A HN 0.631 nan 8.150 nan 0.000 0.449 98 W N 0.345 121.642 121.300 -0.005 0.000 2.243 98 W HA 0.463 5.121 4.660 -0.003 0.000 0.331 98 W C 0.647 177.376 176.519 0.349 0.000 0.895 98 W CA -0.690 56.763 57.345 0.179 0.000 1.580 98 W CB 0.501 30.066 29.460 0.175 0.000 1.568 98 W HN 0.181 nan 8.180 nan 0.000 0.372 99 Q N 0.856 120.851 119.800 0.325 0.000 2.443 99 Q HA -0.161 4.178 4.340 -0.003 0.000 0.213 99 Q C 1.519 177.662 176.000 0.239 0.000 0.982 99 Q CA 1.007 56.965 55.803 0.259 0.000 0.894 99 Q CB 0.108 28.914 28.738 0.114 0.000 0.947 99 Q HN 0.356 nan 8.270 nan 0.000 0.480 100 K N 0.609 121.173 120.400 0.274 0.000 2.366 100 K HA 0.033 4.351 4.320 -0.003 0.000 0.198 100 K C 0.318 177.043 176.600 0.208 0.000 1.044 100 K CA 0.037 56.452 56.287 0.212 0.000 0.973 100 K CB 0.001 32.628 32.500 0.212 0.000 0.767 100 K HN 0.285 nan 8.250 nan 0.000 0.475 101 N N 2.318 121.190 118.700 0.287 0.000 2.458 101 N HA -0.066 4.672 4.740 -0.003 0.000 0.258 101 N C -0.486 175.108 175.510 0.140 0.000 1.219 101 N CA -0.080 53.107 53.050 0.229 0.000 0.902 101 N CB 0.408 39.081 38.487 0.310 0.000 1.076 101 N HN 0.244 nan 8.380 nan 0.000 0.455 102 Q N 1.654 121.509 119.800 0.091 0.000 2.283 102 Q HA -0.131 4.207 4.340 -0.003 0.000 0.301 102 Q C -0.350 175.656 176.000 0.009 0.000 1.063 102 Q CA 0.024 55.850 55.803 0.039 0.000 0.952 102 Q CB 0.539 29.278 28.738 0.001 0.000 1.166 102 Q HN 0.657 nan 8.270 nan 0.000 0.381 103 D N 1.370 121.784 120.400 0.023 0.000 2.978 103 D HA -0.214 4.424 4.640 -0.003 0.000 0.205 103 D C 0.392 176.741 176.300 0.081 0.000 1.093 103 D CA 1.299 55.322 54.000 0.038 0.000 1.006 103 D CB -0.469 40.301 40.800 -0.049 0.000 1.116 103 D HN 0.713 nan 8.370 nan 0.000 0.419 104 I N -0.026 120.593 120.570 0.082 0.000 2.252 104 I HA -0.090 4.078 4.170 -0.003 0.000 0.245 104 I C -0.594 175.617 176.117 0.156 0.000 1.102 104 I CA 1.267 62.632 61.300 0.107 0.000 1.385 104 I CB -2.036 36.054 38.000 0.150 0.000 1.064 104 I HN 0.137 nan 8.210 nan 0.000 0.414 105 P HA -0.160 nan 4.420 nan 0.000 0.215 105 P C 1.618 179.000 177.300 0.137 0.000 1.153 105 P CA 1.356 64.530 63.100 0.123 0.000 0.853 105 P CB 0.046 31.804 31.700 0.097 0.000 0.788 106 Q N -0.891 119.010 119.800 0.168 0.000 2.030 106 Q HA -0.139 4.199 4.340 -0.003 0.000 0.204 106 Q C 2.075 178.299 176.000 0.374 0.000 0.986 106 Q CA 1.467 57.409 55.803 0.231 0.000 0.843 106 Q CB -1.430 27.489 28.738 0.301 0.000 0.904 106 Q HN 0.158 nan 8.270 nan 0.000 0.420 107 L N -0.297 121.182 121.223 0.427 0.000 2.141 107 L HA -0.121 4.217 4.340 -0.003 0.000 0.209 107 L C 2.097 179.219 176.870 0.421 0.000 1.094 107 L CA 1.692 56.862 54.840 0.551 0.000 0.763 107 L CB -0.774 41.483 42.059 0.330 0.000 0.908 107 L HN 0.248 nan 8.230 nan 0.000 0.437 108 T N -1.368 113.352 114.554 0.277 0.000 2.746 108 T HA -0.124 4.224 4.350 -0.003 0.000 0.267 108 T C 1.613 176.431 174.700 0.197 0.000 1.039 108 T CA 1.613 63.852 62.100 0.232 0.000 1.142 108 T CB -0.202 68.769 68.868 0.172 0.000 0.866 108 T HN 0.505 nan 8.240 nan 0.000 0.444 109 S N 0.549 116.312 115.700 0.105 0.000 2.568 109 S HA 0.333 4.801 4.470 -0.003 0.000 0.232 109 S C 0.669 175.114 174.600 -0.258 0.000 0.975 109 S CA -0.519 57.666 58.200 -0.025 0.000 0.949 109 S CB -0.725 62.462 63.200 -0.022 0.000 0.829 109 S HN 0.529 nan 8.310 nan 0.000 0.479 110 I N 1.937 122.338 120.570 -0.280 0.000 6.673 110 I HA -0.218 3.950 4.170 -0.003 0.000 0.126 110 I C 0.430 175.705 176.117 -1.403 0.000 1.823 110 I CA 0.644 61.388 61.300 -0.927 0.000 2.064 110 I CB -2.420 35.027 38.000 -0.922 0.000 3.515 110 I HN 0.589 nan 8.210 nan 0.000 0.178 111 S N -0.386 114.818 115.700 -0.826 0.000 2.977 111 S HA 0.300 4.768 4.470 -0.003 0.000 0.250 111 S C -0.153 174.408 174.600 -0.064 0.000 1.005 111 S CA -0.839 57.037 58.200 -0.540 0.000 1.081 111 S CB -0.077 62.971 63.200 -0.253 0.000 1.018 111 S HN 0.575 nan 8.310 nan 0.000 0.539 112 W N 2.350 123.830 121.300 0.300 0.000 1.924 112 W HA 0.779 5.436 4.660 -0.004 0.000 0.363 112 W C 0.191 176.982 176.519 0.453 0.000 1.435 112 W CA -0.207 57.343 57.345 0.341 0.000 1.497 112 W CB -0.402 29.267 29.460 0.348 0.000 1.263 112 W HN 0.349 nan 8.180 nan 0.000 0.667 113 S N -1.583 114.506 115.700 0.648 0.000 2.720 113 S HA 0.532 5.000 4.470 -0.003 0.000 0.287 113 S C -2.341 172.445 174.600 0.309 0.000 1.168 113 S CA -1.397 57.097 58.200 0.490 0.000 0.832 113 S CB 1.635 65.011 63.200 0.293 0.000 1.166 113 S HN 0.236 nan 8.310 nan 0.000 0.493 114 P HA -0.018 nan 4.420 nan 0.000 0.223 114 P C 1.091 178.385 177.300 -0.009 0.000 1.144 114 P CA 1.356 64.454 63.100 -0.003 0.000 0.783 114 P CB -0.095 31.591 31.700 -0.023 0.000 0.771 115 S N -2.864 112.857 115.700 0.035 0.000 2.575 115 S HA 0.090 4.559 4.470 -0.003 0.000 0.215 115 S C 0.943 175.528 174.600 -0.024 0.000 0.966 115 S CA -0.383 57.814 58.200 -0.006 0.000 0.911 115 S CB -0.889 62.316 63.200 0.008 0.000 0.780 115 S HN 0.013 nan 8.310 nan 0.000 0.514 116 S N 1.255 116.968 115.700 0.022 0.000 2.626 116 S HA 0.020 4.489 4.470 -0.003 0.000 0.303 116 S C 1.038 175.538 174.600 -0.166 0.000 1.256 116 S CA -0.219 57.977 58.200 -0.006 0.000 1.069 116 S CB 0.535 63.788 63.200 0.088 0.000 0.807 116 S HN 0.523 nan 8.310 nan 0.000 0.500 117 Q N 4.415 124.042 119.800 -0.288 0.000 2.123 117 Q HA 0.075 4.413 4.340 -0.003 0.000 0.199 117 Q C 2.227 177.731 176.000 -0.827 0.000 0.966 117 Q CA 1.528 56.970 55.803 -0.603 0.000 0.845 117 Q CB -0.082 28.212 28.738 -0.739 0.000 0.907 117 Q HN 0.719 nan 8.270 nan 0.000 0.439 118 R N -0.552 119.630 120.500 -0.530 0.000 2.189 118 R HA 0.029 4.367 4.340 -0.003 0.000 0.218 118 R C 1.849 178.043 176.300 -0.178 0.000 1.074 118 R CA 1.385 57.323 56.100 -0.270 0.000 0.991 118 R CB -0.043 30.188 30.300 -0.115 0.000 0.883 118 R HN 0.202 nan 8.270 nan 0.000 0.457 119 T N 0.558 114.981 114.554 -0.217 0.000 2.851 119 T HA -0.129 4.219 4.350 -0.003 0.000 0.262 119 T C 1.627 176.323 174.700 -0.005 0.000 1.043 119 T CA 1.069 63.062 62.100 -0.178 0.000 1.140 119 T CB 0.011 68.806 68.868 -0.123 0.000 0.872 119 T HN 0.365 nan 8.240 nan 0.000 0.446 120 E N -0.412 119.738 120.200 -0.084 0.000 2.106 120 E HA -0.150 4.198 4.350 -0.003 0.000 0.192 120 E C 1.807 178.495 176.600 0.145 0.000 0.984 120 E CA 0.859 57.247 56.400 -0.019 0.000 0.806 120 E CB -0.028 29.599 29.700 -0.121 0.000 0.750 120 E HN 0.483 nan 8.360 nan 0.000 0.458 121 W N 0.550 121.836 121.300 -0.023 0.000 2.332 121 W HA -0.182 4.477 4.660 -0.003 0.000 0.321 121 W C 2.404 178.889 176.519 -0.056 0.000 1.219 121 W CA 0.878 58.193 57.345 -0.051 0.000 1.277 121 W CB -1.313 28.087 29.460 -0.099 0.000 1.161 121 W HN 0.055 nan 8.180 nan 0.000 0.476 122 V N -0.170 119.835 119.914 0.152 0.000 2.343 122 V HA -0.323 3.796 4.120 -0.003 0.000 0.247 122 V C 2.122 178.240 176.094 0.039 0.000 1.051 122 V CA 2.283 64.573 62.300 -0.016 0.000 1.036 122 V CB -0.874 30.854 31.823 -0.158 0.000 0.654 122 V HN 0.178 nan 8.190 nan 0.000 0.451 123 Y N 0.252 120.581 120.300 0.048 0.000 2.114 123 Y HA -0.206 4.342 4.550 -0.003 0.000 0.284 123 Y C 2.382 178.325 175.900 0.072 0.000 1.143 123 Y CA 2.601 60.721 58.100 0.033 0.000 1.135 123 Y CB -0.338 38.089 38.460 -0.056 0.000 0.980 123 Y HN 0.127 nan 8.280 nan 0.000 0.499 124 V N 0.781 120.859 119.914 0.273 0.000 2.407 124 V HA -0.285 3.833 4.120 -0.003 0.000 0.248 124 V C 2.397 178.562 176.094 0.118 0.000 1.055 124 V CA 2.136 64.552 62.300 0.194 0.000 1.049 124 V CB -0.748 31.197 31.823 0.204 0.000 0.662 124 V HN 0.317 nan 8.190 nan 0.000 0.455 125 R N 0.742 121.289 120.500 0.078 0.000 2.073 125 R HA -0.096 4.242 4.340 -0.003 0.000 0.234 125 R C 2.053 178.417 176.300 0.106 0.000 1.134 125 R CA 1.826 57.965 56.100 0.064 0.000 0.952 125 R CB -0.975 29.326 30.300 0.002 0.000 0.850 125 R HN 0.451 nan 8.270 nan 0.000 0.433 126 L N -0.286 120.924 121.223 -0.022 0.000 2.012 126 L HA -0.085 4.253 4.340 -0.003 0.000 0.210 126 L C 2.469 179.371 176.870 0.053 0.000 1.073 126 L CA 1.727 56.532 54.840 -0.057 0.000 0.748 126 L CB -0.995 40.601 42.059 -0.772 0.000 0.891 126 L HN 0.543 nan 8.230 nan 0.000 0.431 127 G N -1.346 107.518 108.800 0.107 0.000 2.422 127 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.218 127 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.218 127 G C 1.476 176.384 174.900 0.014 0.000 1.146 127 G CA 0.766 45.941 45.100 0.125 0.000 0.769 127 G HN 0.375 nan 8.290 nan 0.000 0.547 128 Y N 1.963 122.234 120.300 -0.048 0.000 2.145 128 Y HA -0.153 4.395 4.550 -0.004 0.000 0.286 128 Y C 2.413 178.209 175.900 -0.174 0.000 1.145 128 Y CA 2.100 60.153 58.100 -0.078 0.000 1.148 128 Y CB -0.141 38.283 38.460 -0.059 0.000 0.981 128 Y HN 0.194 nan 8.280 nan 0.000 0.507 129 D N 0.470 120.794 120.400 -0.127 0.000 2.104 129 D HA -0.223 4.415 4.640 -0.003 0.000 0.194 129 D C 2.283 178.083 176.300 -0.833 0.000 0.994 129 D CA 2.047 55.732 54.000 -0.525 0.000 0.830 129 D CB -0.451 40.056 40.800 -0.488 0.000 0.959 129 D HN 0.486 nan 8.370 nan 0.000 0.452 130 I N 1.037 121.331 120.570 -0.461 0.000 2.286 130 I HA -0.242 3.926 4.170 -0.003 0.000 0.248 130 I C 2.448 178.453 176.117 -0.187 0.000 1.115 130 I CA 1.479 62.631 61.300 -0.246 0.000 1.392 130 I CB -0.510 37.361 38.000 -0.215 0.000 1.065 130 I HN 0.119 nan 8.210 nan 0.000 0.418 131 T N -1.665 112.753 114.554 -0.226 0.000 2.833 131 T HA -0.186 4.163 4.350 -0.003 0.000 0.269 131 T C 1.791 176.476 174.700 -0.025 0.000 1.054 131 T CA 0.889 62.946 62.100 -0.072 0.000 1.135 131 T CB -0.203 68.596 68.868 -0.115 0.000 0.869 131 T HN 0.253 nan 8.240 nan 0.000 0.466 132 Q N 0.039 119.624 119.800 -0.359 0.000 2.187 132 Q HA 0.043 4.381 4.340 -0.003 0.000 0.199 132 Q C 1.997 177.924 176.000 -0.121 0.000 0.957 132 Q CA 1.124 56.729 55.803 -0.330 0.000 0.857 132 Q CB -0.524 27.881 28.738 -0.556 0.000 0.929 132 Q HN 0.670 nan 8.270 nan 0.000 0.453 133 Y N 1.383 121.648 120.300 -0.057 0.000 2.263 133 Y HA -0.074 4.474 4.550 -0.003 0.000 0.292 133 Y C 1.970 177.944 175.900 0.123 0.000 1.130 133 Y CA 0.623 58.723 58.100 -0.000 0.000 1.179 133 Y CB -0.540 37.856 38.460 -0.106 0.000 0.998 133 Y HN 0.166 nan 8.280 nan 0.000 0.532 134 N N -0.408 118.441 118.700 0.249 0.000 2.223 134 N HA -0.181 4.557 4.740 -0.003 0.000 0.185 134 N C 1.709 177.367 175.510 0.247 0.000 1.016 134 N CA 0.985 54.179 53.050 0.240 0.000 0.863 134 N CB -0.776 37.839 38.487 0.214 0.000 0.983 134 N HN 0.329 nan 8.380 nan 0.000 0.429 135 F N 0.498 120.477 119.950 0.047 0.000 2.113 135 F HA -0.056 4.469 4.527 -0.004 0.000 0.297 135 F C 2.123 177.893 175.800 -0.049 0.000 1.103 135 F CA 0.844 58.721 58.000 -0.204 0.000 1.248 135 F CB -0.603 38.042 39.000 -0.591 0.000 0.999 135 F HN -0.023 nan 8.300 nan 0.000 0.475 136 F N 0.766 120.711 119.950 -0.007 0.000 2.171 136 F HA -0.181 4.344 4.527 -0.003 0.000 0.300 136 F C 1.842 177.593 175.800 -0.082 0.000 1.090 136 F CA 1.737 59.749 58.000 0.021 0.000 1.293 136 F CB -0.503 38.647 39.000 0.251 0.000 1.013 136 F HN -0.023 nan 8.300 nan 0.000 0.486 137 L N -0.212 121.115 121.223 0.174 0.000 2.093 137 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 137 L C 1.990 178.800 176.870 -0.101 0.000 1.085 137 L CA 1.284 56.178 54.840 0.090 0.000 0.755 137 L CB -0.784 41.396 42.059 0.202 0.000 0.904 137 L HN 0.048 nan 8.230 nan 0.000 0.435 138 D N -0.624 119.686 120.400 -0.150 0.000 2.183 138 D HA -0.138 4.500 4.640 -0.003 0.000 0.203 138 D C 2.299 178.337 176.300 -0.437 0.000 0.969 138 D CA 0.799 54.677 54.000 -0.203 0.000 0.842 138 D CB -0.029 40.695 40.800 -0.126 0.000 0.957 138 D HN 0.243 nan 8.370 nan 0.000 0.484 139 Q N -0.358 118.986 119.800 -0.760 0.000 2.378 139 Q HA 0.001 4.339 4.340 -0.003 0.000 0.205 139 Q C 1.396 176.870 176.000 -0.877 0.000 0.954 139 Q CA 0.896 56.041 55.803 -1.097 0.000 0.901 139 Q CB 0.137 27.602 28.738 -2.123 0.000 0.981 139 Q HN 0.417 nan 8.270 nan 0.000 0.483 140 T N -3.792 110.374 114.554 -0.648 0.000 3.132 140 T HA 0.204 4.552 4.350 -0.003 0.000 0.274 140 T C 0.320 174.877 174.700 -0.238 0.000 1.011 140 T CA -0.428 61.413 62.100 -0.431 0.000 0.899 140 T CB 0.435 69.002 68.868 -0.502 0.000 1.089 140 T HN 0.065 nan 8.240 nan 0.000 0.543 141 E N 0.870 120.939 120.200 -0.218 0.000 2.414 141 E HA 0.371 4.719 4.350 -0.003 0.000 0.263 141 E C 1.457 178.000 176.600 -0.095 0.000 1.000 141 E CA 1.118 57.449 56.400 -0.115 0.000 0.914 141 E CB -0.296 29.343 29.700 -0.102 0.000 0.948 141 E HN 0.456 nan 8.360 nan 0.000 0.444 142 G N 3.865 112.633 108.800 -0.053 0.000 2.284 142 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.247 142 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.247 142 G C 0.385 175.260 174.900 -0.041 0.000 1.012 142 G CA 0.345 45.419 45.100 -0.043 0.000 0.618 142 G HN 0.541 nan 8.290 nan 0.000 0.521 143 M N 1.481 121.048 119.600 -0.055 0.000 2.249 143 M HA 0.393 4.871 4.480 -0.003 0.000 0.340 143 M C 1.560 177.844 176.300 -0.027 0.000 1.166 143 M CA 1.482 56.754 55.300 -0.046 0.000 1.115 143 M CB 0.731 33.295 32.600 -0.060 0.000 1.606 143 M HN 0.460 nan 8.290 nan 0.000 0.448 144 T N -3.181 111.359 114.554 -0.022 0.000 3.170 144 T HA 0.106 4.455 4.350 -0.003 0.000 0.288 144 T C 0.041 174.730 174.700 -0.018 0.000 0.992 144 T CA -0.779 61.311 62.100 -0.016 0.000 0.909 144 T CB -0.218 68.643 68.868 -0.013 0.000 1.133 144 T HN 0.730 nan 8.240 nan 0.000 0.530 145 D N 1.377 121.764 120.400 -0.022 0.000 2.382 145 D HA 0.316 4.954 4.640 -0.003 0.000 0.240 145 D C 1.469 177.749 176.300 -0.033 0.000 1.146 145 D CA 0.071 54.056 54.000 -0.026 0.000 0.897 145 D CB 1.469 42.254 40.800 -0.025 0.000 1.197 145 D HN 0.137 nan 8.370 nan 0.000 0.432 146 A N 1.715 124.511 122.820 -0.041 0.000 1.873 146 A HA -0.301 4.017 4.320 -0.003 0.000 0.218 146 A C 2.041 179.576 177.584 -0.081 0.000 1.193 146 A CA 2.166 54.166 52.037 -0.061 0.000 0.629 146 A CB -0.833 18.127 19.000 -0.067 0.000 0.826 146 A HN 0.707 nan 8.150 nan 0.000 0.447 147 E N -0.505 119.647 120.200 -0.079 0.000 2.077 147 E HA -0.109 4.240 4.350 -0.003 0.000 0.193 147 E C 2.087 178.632 176.600 -0.091 0.000 0.989 147 E CA 1.940 58.281 56.400 -0.098 0.000 0.800 147 E CB -0.648 29.005 29.700 -0.079 0.000 0.746 147 E HN 0.548 nan 8.360 nan 0.000 0.452 148 T N 0.752 115.275 114.554 -0.052 0.000 2.821 148 T HA -0.063 4.286 4.350 -0.003 0.000 0.267 148 T C 1.852 176.564 174.700 0.020 0.000 1.046 148 T CA 1.050 63.143 62.100 -0.011 0.000 1.139 148 T CB -0.198 68.668 68.868 -0.005 0.000 0.871 148 T HN 0.117 nan 8.240 nan 0.000 0.454 149 L N 0.406 121.626 121.223 -0.003 0.000 2.046 149 L HA -0.078 4.260 4.340 -0.003 0.000 0.208 149 L C 2.846 179.725 176.870 0.016 0.000 1.077 149 L CA 1.327 56.175 54.840 0.013 0.000 0.747 149 L CB -0.410 41.644 42.059 -0.008 0.000 0.896 149 L HN 0.146 nan 8.230 nan 0.000 0.432 150 R N -0.106 120.372 120.500 -0.036 0.000 2.081 150 R HA -0.195 4.143 4.340 -0.003 0.000 0.235 150 R C 2.344 178.661 176.300 0.028 0.000 1.131 150 R CA 1.505 57.578 56.100 -0.046 0.000 0.960 150 R CB -0.067 30.139 30.300 -0.157 0.000 0.856 150 R HN 0.403 nan 8.270 nan 0.000 0.436 151 Q N -0.480 119.299 119.800 -0.035 0.000 2.079 151 Q HA -0.148 4.190 4.340 -0.003 0.000 0.200 151 Q C 2.196 178.336 176.000 0.233 0.000 0.974 151 Q CA 1.555 57.318 55.803 -0.067 0.000 0.840 151 Q CB -0.005 28.509 28.738 -0.373 0.000 0.898 151 Q HN 0.344 nan 8.270 nan 0.000 0.430 152 R N 0.192 120.856 120.500 0.273 0.000 2.092 152 R HA -0.083 4.255 4.340 -0.003 0.000 0.231 152 R C 2.279 178.687 176.300 0.181 0.000 1.119 152 R CA 1.082 57.370 56.100 0.313 0.000 0.970 152 R CB -0.323 30.116 30.300 0.233 0.000 0.864 152 R HN 0.187 nan 8.270 nan 0.000 0.440 153 A N 1.372 124.272 122.820 0.133 0.000 1.877 153 A HA -0.198 4.121 4.320 -0.003 0.000 0.216 153 A C 1.893 179.549 177.584 0.121 0.000 1.186 153 A CA 1.403 53.502 52.037 0.103 0.000 0.620 153 A CB -0.321 18.720 19.000 0.067 0.000 0.822 153 A HN 0.303 nan 8.150 nan 0.000 0.443 154 E N -0.549 119.742 120.200 0.152 0.000 2.150 154 E HA -0.122 4.226 4.350 -0.003 0.000 0.193 154 E C 1.790 178.370 176.600 -0.033 0.000 0.985 154 E CA 0.857 57.346 56.400 0.148 0.000 0.814 154 E CB -0.123 29.783 29.700 0.344 0.000 0.752 154 E HN 0.512 nan 8.360 nan 0.000 0.466 155 I N 0.738 121.269 120.570 -0.064 0.000 2.353 155 I HA -0.169 3.999 4.170 -0.003 0.000 0.248 155 I C 2.143 178.087 176.117 -0.288 0.000 1.119 155 I CA 1.240 62.358 61.300 -0.303 0.000 1.417 155 I CB -0.694 37.208 38.000 -0.163 0.000 1.078 155 I HN 0.056 nan 8.210 nan 0.000 0.421 156 R N -0.294 120.177 120.500 -0.049 0.000 2.148 156 R HA -0.173 4.165 4.340 -0.003 0.000 0.227 156 R C 2.224 178.510 176.300 -0.024 0.000 1.103 156 R CA 1.084 57.182 56.100 -0.004 0.000 0.983 156 R CB -0.377 29.963 30.300 0.068 0.000 0.874 156 R HN 0.261 nan 8.270 nan 0.000 0.451 157 F N 1.183 121.048 119.950 -0.140 0.000 2.163 157 F HA -0.069 4.457 4.527 -0.002 0.000 0.297 157 F C 1.687 177.386 175.800 -0.168 0.000 1.094 157 F CA 1.215 59.146 58.000 -0.115 0.000 1.290 157 F CB -0.099 38.837 39.000 -0.106 0.000 1.017 157 F HN -0.130 nan 8.300 nan 0.000 0.483 158 L N 0.140 121.093 121.223 -0.451 0.000 2.093 158 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 158 L C 2.732 179.311 176.870 -0.485 0.000 1.085 158 L CA 1.521 55.975 54.840 -0.644 0.000 0.755 158 L CB -0.680 40.764 42.059 -1.026 0.000 0.904 158 L HN 0.132 nan 8.230 nan 0.000 0.435 159 R N 0.357 120.545 120.500 -0.520 0.000 2.075 159 R HA -0.140 4.198 4.340 -0.003 0.000 0.232 159 R C 2.370 178.757 176.300 0.145 0.000 1.126 159 R CA 1.314 57.340 56.100 -0.124 0.000 0.963 159 R CB -0.201 30.118 30.300 0.031 0.000 0.858 159 R HN 0.306 nan 8.270 nan 0.000 0.435 160 A N 1.248 124.115 122.820 0.078 0.000 1.908 160 A HA -0.180 4.139 4.320 -0.003 0.000 0.218 160 A C 2.032 179.708 177.584 0.153 0.000 1.181 160 A CA 1.328 53.460 52.037 0.159 0.000 0.627 160 A CB -0.642 18.345 19.000 -0.021 0.000 0.818 160 A HN 0.398 nan 8.150 nan 0.000 0.445 161 L N -0.780 120.397 121.223 -0.077 0.000 2.046 161 L HA -0.169 4.169 4.340 -0.003 0.000 0.208 161 L C 2.194 179.299 176.870 0.392 0.000 1.077 161 L CA 2.514 57.385 54.840 0.053 0.000 0.747 161 L CB -0.903 41.033 42.059 -0.205 0.000 0.896 161 L HN 0.525 nan 8.230 nan 0.000 0.432 162 H N -2.325 116.884 119.070 0.231 0.000 2.357 162 H HA -0.116 4.438 4.556 -0.003 0.000 0.301 162 H C 1.812 177.317 175.328 0.294 0.000 1.082 162 H CA 2.205 58.415 56.048 0.270 0.000 1.342 162 H CB -0.327 29.478 29.762 0.072 0.000 1.389 162 H HN 0.337 nan 8.280 nan 0.000 0.511 163 Y N -1.237 119.359 120.300 0.493 0.000 2.333 163 Y HA -0.219 4.328 4.550 -0.004 0.000 0.290 163 Y C 2.123 178.223 175.900 0.334 0.000 1.144 163 Y CA 0.959 59.344 58.100 0.477 0.000 1.228 163 Y CB -0.577 38.130 38.460 0.411 0.000 0.985 163 Y HN 0.370 nan 8.280 nan 0.000 0.542 164 W N -0.666 120.801 121.300 0.279 0.000 2.388 164 W HA -0.253 4.406 4.660 -0.002 0.000 0.294 164 W C 1.639 178.169 176.519 0.019 0.000 1.212 164 W CA 1.535 58.920 57.345 0.066 0.000 1.271 164 W CB -0.966 28.463 29.460 -0.051 0.000 1.126 164 W HN 0.102 nan 8.180 nan 0.000 0.535 165 Y N -0.565 119.627 120.300 -0.180 0.000 2.145 165 Y HA -0.217 4.331 4.550 -0.004 0.000 0.286 165 Y C 2.352 178.056 175.900 -0.326 0.000 1.145 165 Y CA 2.253 60.054 58.100 -0.499 0.000 1.148 165 Y CB -1.335 36.968 38.460 -0.261 0.000 0.981 165 Y HN -0.127 nan 8.280 nan 0.000 0.507 166 F N -0.864 119.157 119.950 0.119 0.000 2.069 166 F HA -0.267 4.259 4.527 -0.002 0.000 0.298 166 F C 2.305 178.169 175.800 0.107 0.000 1.113 166 F CA 1.379 59.526 58.000 0.245 0.000 1.214 166 F CB -1.247 37.891 39.000 0.228 0.000 0.978 166 F HN 0.043 nan 8.300 nan 0.000 0.474 167 L N 0.502 121.801 121.223 0.126 0.000 2.012 167 L HA -0.254 4.084 4.340 -0.003 0.000 0.210 167 L C 1.929 178.560 176.870 -0.399 0.000 1.073 167 L CA 2.334 57.075 54.840 -0.165 0.000 0.748 167 L CB -1.194 40.669 42.059 -0.328 0.000 0.891 167 L HN 0.186 nan 8.230 nan 0.000 0.431 168 D N -1.474 118.524 120.400 -0.669 0.000 2.178 168 D HA -0.169 4.470 4.640 -0.003 0.000 0.202 168 D C 2.121 178.263 176.300 -0.263 0.000 0.974 168 D CA 1.279 54.961 54.000 -0.530 0.000 0.841 168 D CB 0.018 40.227 40.800 -0.984 0.000 0.953 168 D HN 0.442 nan 8.370 nan 0.000 0.478 169 L N -1.297 119.758 121.223 -0.279 0.000 2.168 169 L HA 0.073 4.412 4.340 -0.003 0.000 0.203 169 L C 1.272 177.926 176.870 -0.361 0.000 1.078 169 L CA 0.531 55.164 54.840 -0.345 0.000 0.780 169 L CB -0.085 41.593 42.059 -0.635 0.000 0.939 169 L HN 0.068 nan 8.230 nan 0.000 0.451 170 F N -1.216 118.831 119.950 0.162 0.000 2.724 170 F HA 0.348 4.873 4.527 -0.002 0.000 0.306 170 F C 1.731 177.620 175.800 0.148 0.000 1.100 170 F CA 0.439 58.561 58.000 0.204 0.000 1.255 170 F CB 0.237 39.406 39.000 0.281 0.000 1.072 170 F HN 0.083 nan 8.300 nan 0.000 0.589 171 G N 1.321 110.257 108.800 0.228 0.000 2.184 171 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.264 171 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.264 171 G C 0.273 175.253 174.900 0.134 0.000 0.975 171 G CA 0.795 45.980 45.100 0.142 0.000 0.642 171 G HN 0.556 nan 8.290 nan 0.000 0.536 172 K N -1.987 118.529 120.400 0.194 0.000 2.614 172 K HA 0.863 5.181 4.320 -0.003 0.000 0.293 172 K C -0.867 175.782 176.600 0.082 0.000 1.045 172 K CA -0.547 55.805 56.287 0.109 0.000 0.880 172 K CB 1.090 33.641 32.500 0.085 0.000 1.552 172 K HN 1.584 nan 8.250 nan 0.000 0.404 173 A N 0.451 123.224 122.820 -0.079 0.000 2.604 173 A HA 0.571 4.889 4.320 -0.003 0.000 0.295 173 A C -2.961 174.425 177.584 -0.329 0.000 1.067 173 A CA -1.361 50.431 52.037 -0.407 0.000 0.683 173 A CB 1.793 20.578 19.000 -0.359 0.000 1.281 173 A HN 0.522 nan 8.150 nan 0.000 0.407 174 P HA 0.275 nan 4.420 nan 0.000 0.273 174 P C -0.856 176.357 177.300 -0.145 0.000 1.428 174 P CA 0.234 63.186 63.100 -0.247 0.000 0.995 174 P CB -0.181 31.359 31.700 -0.267 0.000 1.286 175 F N 4.582 124.421 119.950 -0.185 0.000 2.412 175 F HA 0.418 4.942 4.527 -0.004 0.000 0.348 175 F C 0.371 176.102 175.800 -0.115 0.000 1.102 175 F CA 0.162 58.072 58.000 -0.151 0.000 1.196 175 F CB 0.890 39.711 39.000 -0.298 0.000 1.144 175 F HN 0.162 nan 8.300 nan 0.000 0.541 176 K N 4.698 124.408 120.400 -1.151 0.000 2.571 176 K HA 0.091 4.409 4.320 -0.003 0.000 0.252 176 K C -0.167 175.818 176.600 -1.024 0.000 0.956 176 K CA -0.453 55.312 56.287 -0.870 0.000 0.822 176 K CB 1.810 34.083 32.500 -0.378 0.000 1.286 176 K HN 0.650 nan 8.250 nan 0.000 0.439 177 E N 1.760 121.419 120.200 -0.901 0.000 2.250 177 E HA 0.036 4.384 4.350 -0.003 0.000 0.192 177 E C -0.112 176.143 176.600 -0.575 0.000 0.986 177 E CA 1.298 57.299 56.400 -0.665 0.000 0.849 177 E CB 0.376 29.721 29.700 -0.592 0.000 0.797 177 E HN 0.476 nan 8.360 nan 0.000 0.482 178 H N -1.517 117.507 119.070 -0.077 0.000 2.797 178 H HA 0.224 4.778 4.556 -0.004 0.000 0.362 178 H C -1.149 174.206 175.328 0.046 0.000 1.183 178 H CA -1.054 55.002 56.048 0.014 0.000 1.197 178 H CB 0.470 30.238 29.762 0.008 0.000 1.835 178 H HN 0.032 nan 8.280 nan 0.000 0.567 179 F N 2.607 122.629 119.950 0.120 0.000 2.375 179 F HA 0.320 4.847 4.527 -0.001 0.000 0.362 179 F C 0.103 175.941 175.800 0.062 0.000 1.129 179 F CA -0.087 57.961 58.000 0.081 0.000 1.154 179 F CB -0.003 39.096 39.000 0.165 0.000 1.205 179 F HN 0.537 nan 8.300 nan 0.000 0.513 180 S N 3.739 119.201 115.700 -0.396 0.000 2.929 180 S HA 0.418 4.886 4.470 -0.003 0.000 0.311 180 S C -0.212 174.165 174.600 -0.371 0.000 1.213 180 S CA -0.895 57.126 58.200 -0.299 0.000 0.908 180 S CB 1.342 64.479 63.200 -0.104 0.000 1.287 180 S HN 0.467 nan 8.310 nan 0.000 0.594 181 N N 0.998 119.570 118.700 -0.214 0.000 2.220 181 N HA 0.190 4.928 4.740 -0.003 0.000 0.195 181 N C -0.781 174.655 175.510 -0.124 0.000 1.123 181 N CA 0.099 53.043 53.050 -0.176 0.000 0.874 181 N CB -0.118 38.297 38.487 -0.120 0.000 0.995 181 N HN 0.568 nan 8.380 nan 0.000 0.498 182 D N 1.095 121.431 120.400 -0.107 0.000 2.364 182 D HA 0.008 4.646 4.640 -0.003 0.000 0.236 182 D C 0.705 176.955 176.300 -0.083 0.000 1.221 182 D CA 0.293 54.247 54.000 -0.077 0.000 0.891 182 D CB 1.531 42.295 40.800 -0.060 0.000 1.190 182 D HN -0.001 nan 8.370 nan 0.000 0.449 183 L N 1.968 123.154 121.223 -0.061 0.000 2.367 183 L HA 0.188 4.526 4.340 -0.003 0.000 0.275 183 L C -1.944 174.888 176.870 -0.063 0.000 1.129 183 L CA -1.592 53.214 54.840 -0.057 0.000 0.839 183 L CB 0.516 42.552 42.059 -0.039 0.000 1.133 183 L HN 0.061 nan 8.230 nan 0.000 0.453 184 P HA 0.031 nan 4.420 nan 0.000 0.269 184 P C -0.979 176.293 177.300 -0.046 0.000 1.215 184 P CA -0.240 62.807 63.100 -0.088 0.000 0.780 184 P CB 0.725 32.360 31.700 -0.107 0.000 0.898 185 V N -0.921 118.983 119.914 -0.017 0.000 2.581 185 V HA 0.445 4.564 4.120 -0.003 0.000 0.303 185 V C 0.008 176.118 176.094 0.026 0.000 1.041 185 V CA -1.073 61.234 62.300 0.010 0.000 0.907 185 V CB 1.578 33.419 31.823 0.031 0.000 0.994 185 V HN 0.481 nan 8.190 nan 0.000 0.442 186 E N 2.893 123.091 120.200 -0.003 0.000 2.376 186 E HA 0.197 4.545 4.350 -0.003 0.000 0.266 186 E C -0.456 176.120 176.600 -0.041 0.000 1.009 186 E CA -0.150 56.238 56.400 -0.020 0.000 0.902 186 E CB 0.656 30.344 29.700 -0.019 0.000 0.972 186 E HN 0.763 nan 8.360 nan 0.000 0.439 187 K N 4.928 125.284 120.400 -0.073 0.000 2.535 187 K HA 0.225 4.543 4.320 -0.003 0.000 0.253 187 K C -1.063 175.473 176.600 -0.105 0.000 0.953 187 K CA -0.700 55.489 56.287 -0.164 0.000 0.863 187 K CB 0.689 32.950 32.500 -0.399 0.000 1.111 187 K HN 0.476 nan 8.250 nan 0.000 0.431 188 K N 2.282 122.644 120.400 -0.062 0.000 2.306 188 K HA 0.657 4.975 4.320 -0.003 0.000 0.236 188 K C 0.587 177.192 176.600 0.009 0.000 1.013 188 K CA -0.540 55.741 56.287 -0.009 0.000 0.857 188 K CB 1.356 33.868 32.500 0.019 0.000 1.214 188 K HN 0.507 nan 8.250 nan 0.000 0.449 189 G N 1.105 109.930 108.800 0.042 0.000 2.684 189 G HA2 -0.434 3.524 3.960 -0.003 0.000 0.342 189 G HA3 -0.434 3.524 3.960 -0.003 0.000 0.342 189 G C 0.963 175.917 174.900 0.090 0.000 1.316 189 G CA 1.416 46.556 45.100 0.066 0.000 0.994 189 G HN 0.723 nan 8.290 nan 0.000 0.541 190 T N 1.210 115.809 114.554 0.075 0.000 2.699 190 T HA -0.118 4.231 4.350 -0.003 0.000 0.268 190 T C 2.098 176.875 174.700 0.128 0.000 1.036 190 T CA 2.051 64.214 62.100 0.103 0.000 1.147 190 T CB -0.313 68.588 68.868 0.054 0.000 0.862 190 T HN 0.539 nan 8.240 nan 0.000 0.446 191 E N 0.628 120.854 120.200 0.045 0.000 2.058 191 E HA -0.095 4.253 4.350 -0.003 0.000 0.194 191 E C 2.252 178.826 176.600 -0.042 0.000 0.997 191 E CA 0.837 57.228 56.400 -0.015 0.000 0.801 191 E CB -0.467 29.187 29.700 -0.076 0.000 0.746 191 E HN 0.316 nan 8.360 nan 0.000 0.450 192 L N 0.363 121.561 121.223 -0.042 0.000 2.027 192 L HA -0.170 4.168 4.340 -0.003 0.000 0.206 192 L C 2.397 179.300 176.870 0.055 0.000 1.074 192 L CA 1.578 56.376 54.840 -0.070 0.000 0.745 192 L CB -0.942 41.087 42.059 -0.051 0.000 0.898 192 L HN 0.094 nan 8.230 nan 0.000 0.433 193 Y N 0.206 120.500 120.300 -0.010 0.000 2.081 193 Y HA -0.331 4.217 4.550 -0.004 0.000 0.280 193 Y C 2.430 178.333 175.900 0.006 0.000 1.163 193 Y CA 2.664 60.781 58.100 0.028 0.000 1.135 193 Y CB -0.859 37.650 38.460 0.082 0.000 0.970 193 Y HN 0.211 nan 8.280 nan 0.000 0.498 194 T N -0.010 114.586 114.554 0.069 0.000 2.788 194 T HA -0.256 4.092 4.350 -0.003 0.000 0.268 194 T C 1.463 176.098 174.700 -0.108 0.000 1.044 194 T CA 1.639 63.709 62.100 -0.049 0.000 1.139 194 T CB -0.758 68.152 68.868 0.070 0.000 0.867 194 T HN 0.632 nan 8.240 nan 0.000 0.454 195 Y N 1.576 121.763 120.300 -0.189 0.000 2.145 195 Y HA -0.132 4.417 4.550 -0.002 0.000 0.286 195 Y C 1.999 177.792 175.900 -0.178 0.000 1.145 195 Y CA 1.208 59.175 58.100 -0.222 0.000 1.148 195 Y CB -0.372 37.859 38.460 -0.382 0.000 0.981 195 Y HN 0.160 nan 8.280 nan 0.000 0.507 196 I N 0.162 120.621 120.570 -0.185 0.000 2.179 196 I HA -0.346 3.823 4.170 -0.003 0.000 0.242 196 I C 2.448 178.391 176.117 -0.291 0.000 1.088 196 I CA 1.318 62.501 61.300 -0.195 0.000 1.357 196 I CB -0.610 37.373 38.000 -0.029 0.000 1.051 196 I HN 0.325 nan 8.210 nan 0.000 0.409 197 Q N 0.728 120.295 119.800 -0.388 0.000 2.096 197 Q HA -0.202 4.136 4.340 -0.003 0.000 0.204 197 Q C 1.936 177.782 176.000 -0.256 0.000 0.982 197 Q CA 1.706 57.265 55.803 -0.407 0.000 0.850 197 Q CB -0.640 27.757 28.738 -0.568 0.000 0.901 197 Q HN 0.652 nan 8.270 nan 0.000 0.422 198 N N 0.129 118.682 118.700 -0.244 0.000 2.084 198 N HA -0.152 4.586 4.740 -0.003 0.000 0.190 198 N C 1.667 177.066 175.510 -0.185 0.000 1.030 198 N CA 0.599 53.543 53.050 -0.177 0.000 0.849 198 N CB 0.078 38.464 38.487 -0.168 0.000 1.012 198 N HN 0.203 nan 8.380 nan 0.000 0.423 199 E N 1.312 121.328 120.200 -0.307 0.000 2.058 199 E HA -0.170 4.178 4.350 -0.003 0.000 0.194 199 E C 2.220 178.768 176.600 -0.087 0.000 0.997 199 E CA 0.856 57.115 56.400 -0.236 0.000 0.801 199 E CB -0.378 29.124 29.700 -0.330 0.000 0.746 199 E HN 0.420 nan 8.360 nan 0.000 0.450 200 L N 1.256 122.435 121.223 -0.075 0.000 2.083 200 L HA -0.164 4.174 4.340 -0.003 0.000 0.209 200 L C 2.488 179.389 176.870 0.051 0.000 1.083 200 L CA 0.971 55.823 54.840 0.021 0.000 0.752 200 L CB -0.535 41.533 42.059 0.014 0.000 0.899 200 L HN 0.184 nan 8.230 nan 0.000 0.433 201 N N 0.285 118.995 118.700 0.016 0.000 2.188 201 N HA -0.201 4.537 4.740 -0.003 0.000 0.184 201 N C 1.667 177.222 175.510 0.075 0.000 1.018 201 N CA 1.318 54.412 53.050 0.075 0.000 0.858 201 N CB 0.186 38.702 38.487 0.049 0.000 0.989 201 N HN 0.469 nan 8.380 nan 0.000 0.426 202 E N 0.707 120.926 120.200 0.033 0.000 2.072 202 E HA -0.110 4.238 4.350 -0.003 0.000 0.190 202 E C 2.103 178.732 176.600 0.048 0.000 0.982 202 E CA 1.125 57.547 56.400 0.036 0.000 0.803 202 E CB -0.097 29.610 29.700 0.011 0.000 0.755 202 E HN 0.582 nan 8.360 nan 0.000 0.453 203 I N -0.995 119.604 120.570 0.048 0.000 3.111 203 I HA -0.038 4.130 4.170 -0.003 0.000 0.272 203 I C 2.160 178.307 176.117 0.051 0.000 1.268 203 I CA 0.798 62.130 61.300 0.053 0.000 1.467 203 I CB -0.207 37.831 38.000 0.064 0.000 1.087 203 I HN 0.035 nan 8.210 nan 0.000 0.467 204 E N 2.327 122.570 120.200 0.072 0.000 2.065 204 E HA -0.308 4.040 4.350 -0.003 0.000 0.201 204 E C 2.271 178.904 176.600 0.055 0.000 1.016 204 E CA 2.136 58.580 56.400 0.073 0.000 0.818 204 E CB -0.118 29.695 29.700 0.187 0.000 0.749 204 E HN 0.670 nan 8.360 nan 0.000 0.453 205 A N 0.813 123.676 122.820 0.072 0.000 2.019 205 A HA -0.173 4.145 4.320 -0.003 0.000 0.219 205 A C 1.565 179.157 177.584 0.014 0.000 1.164 205 A CA 1.679 53.748 52.037 0.054 0.000 0.644 205 A CB -0.204 18.831 19.000 0.057 0.000 0.805 205 A HN 0.274 nan 8.150 nan 0.000 0.449 206 D N -0.715 119.688 120.400 0.006 0.000 2.340 206 D HA 0.130 4.768 4.640 -0.003 0.000 0.220 206 D C 0.622 176.890 176.300 -0.054 0.000 1.039 206 D CA 0.365 54.352 54.000 -0.022 0.000 0.866 206 D CB 0.024 40.823 40.800 -0.002 0.000 0.913 206 D HN 0.489 nan 8.370 nan 0.000 0.523 207 M N -0.302 119.272 119.600 -0.043 0.000 2.368 207 M HA 0.220 4.698 4.480 -0.003 0.000 0.311 207 M C 0.020 176.289 176.300 -0.051 0.000 1.168 207 M CA -0.751 54.522 55.300 -0.046 0.000 1.044 207 M CB 0.969 33.533 32.600 -0.060 0.000 1.506 207 M HN -0.189 nan 8.290 nan 0.000 0.475 208 Y N 0.836 121.100 120.300 -0.061 0.000 2.426 208 Y HA -0.011 4.537 4.550 -0.003 0.000 0.344 208 Y C 1.016 176.871 175.900 -0.075 0.000 1.256 208 Y CA 0.258 58.328 58.100 -0.051 0.000 1.451 208 Y CB 0.434 38.868 38.460 -0.043 0.000 1.342 208 Y HN 0.456 nan 8.280 nan 0.000 0.600 209 E N 2.813 123.105 120.200 0.153 0.000 2.371 209 E HA 0.152 4.500 4.350 -0.003 0.000 0.257 209 E C -2.398 174.229 176.600 0.045 0.000 1.134 209 E CA -1.982 54.459 56.400 0.069 0.000 0.919 209 E CB 0.097 29.847 29.700 0.082 0.000 1.025 209 E HN 0.297 nan 8.360 nan 0.000 0.438 210 P HA -0.049 nan 4.420 nan 0.000 0.260 210 P C -0.239 177.008 177.300 -0.088 0.000 1.172 210 P CA 0.718 63.842 63.100 0.039 0.000 0.760 210 P CB 0.326 32.104 31.700 0.130 0.000 0.773 211 R N 1.360 121.754 120.500 -0.176 0.000 3.953 211 R HA -0.225 4.113 4.340 -0.003 0.000 0.340 211 R C 0.561 176.783 176.300 -0.129 0.000 1.195 211 R CA 0.649 56.600 56.100 -0.249 0.000 0.929 211 R CB -1.494 28.557 30.300 -0.414 0.000 1.402 211 R HN 0.579 nan 8.270 nan 0.000 0.540 212 Q N -0.824 118.929 119.800 -0.078 0.000 2.319 212 Q HA 0.304 4.642 4.340 -0.003 0.000 0.209 212 Q C 0.756 176.588 176.000 -0.280 0.000 0.884 212 Q CA 0.838 56.615 55.803 -0.044 0.000 0.938 212 Q CB 1.014 29.822 28.738 0.117 0.000 1.098 212 Q HN 0.433 nan 8.270 nan 0.000 0.517 213 A N 2.104 124.616 122.820 -0.514 0.000 2.293 213 A HA 0.567 4.886 4.320 -0.003 0.000 0.302 213 A C -2.241 175.010 177.584 -0.555 0.000 1.119 213 A CA -1.303 50.049 52.037 -1.142 0.000 0.823 213 A CB -0.021 18.500 19.000 -0.798 0.000 1.097 213 A HN -0.071 nan 8.150 nan 0.000 0.491 214 P HA 0.095 nan 4.420 nan 0.000 0.268 214 P C -0.430 176.783 177.300 -0.145 0.000 1.204 214 P CA 0.081 63.053 63.100 -0.214 0.000 0.768 214 P CB 0.076 31.676 31.700 -0.166 0.000 0.842 215 F N 3.175 123.024 119.950 -0.167 0.000 2.580 215 F HA 0.225 4.750 4.527 -0.003 0.000 0.398 215 F C 1.538 177.244 175.800 -0.158 0.000 1.023 215 F CA 2.241 60.163 58.000 -0.130 0.000 1.188 215 F CB -0.413 38.535 39.000 -0.086 0.000 1.005 215 F HN 0.641 nan 8.300 nan 0.000 0.546 216 G N 4.923 113.240 108.800 -0.805 0.000 2.428 216 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.199 216 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.199 216 G C 0.355 174.871 174.900 -0.641 0.000 1.005 216 G CA -0.390 44.297 45.100 -0.689 0.000 0.671 216 G HN 0.670 nan 8.290 nan 0.000 0.485 217 R N 1.005 121.172 120.500 -0.555 0.000 2.457 217 R HA 0.705 5.043 4.340 -0.003 0.000 0.284 217 R C 0.453 176.635 176.300 -0.196 0.000 1.024 217 R CA 0.171 55.983 56.100 -0.480 0.000 1.025 217 R CB 1.394 31.503 30.300 -0.318 0.000 1.063 217 R HN 0.455 nan 8.270 nan 0.000 0.493 218 A N 2.109 124.916 122.820 -0.022 0.000 2.363 218 A HA 0.224 4.542 4.320 -0.003 0.000 0.270 218 A C -0.506 176.955 177.584 -0.205 0.000 1.121 218 A CA -0.497 51.399 52.037 -0.235 0.000 0.800 218 A CB 0.239 18.890 19.000 -0.581 0.000 1.052 218 A HN 0.786 nan 8.150 nan 0.000 0.493 219 D N 0.967 121.227 120.400 -0.232 0.000 2.621 219 D HA 0.325 4.963 4.640 -0.003 0.000 0.255 219 D C 0.670 176.775 176.300 -0.325 0.000 1.122 219 D CA -0.696 53.212 54.000 -0.153 0.000 1.096 219 D CB 0.521 41.301 40.800 -0.033 0.000 1.282 219 D HN 0.319 nan 8.370 nan 0.000 0.619 220 K N -0.536 119.634 120.400 -0.383 0.000 2.089 220 K HA -0.209 4.109 4.320 -0.003 0.000 0.210 220 K C 1.961 177.860 176.600 -1.169 0.000 1.048 220 K CA 1.859 57.666 56.287 -0.800 0.000 0.926 220 K CB -0.464 31.480 32.500 -0.926 0.000 0.714 220 K HN 0.497 nan 8.250 nan 0.000 0.448 221 A N 1.396 123.789 122.820 -0.712 0.000 1.902 221 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 221 A C 2.382 179.910 177.584 -0.092 0.000 1.181 221 A CA 1.894 53.784 52.037 -0.245 0.000 0.623 221 A CB -0.716 18.351 19.000 0.112 0.000 0.818 221 A HN 0.363 nan 8.150 nan 0.000 0.443 222 A N 0.376 123.095 122.820 -0.169 0.000 1.908 222 A HA -0.261 4.057 4.320 -0.003 0.000 0.218 222 A C 2.104 179.733 177.584 0.075 0.000 1.181 222 A CA 1.991 54.003 52.037 -0.042 0.000 0.627 222 A CB -0.739 17.967 19.000 -0.489 0.000 0.818 222 A HN 0.626 nan 8.150 nan 0.000 0.445 223 N N -0.569 118.013 118.700 -0.196 0.000 2.025 223 N HA -0.203 4.535 4.740 -0.003 0.000 0.194 223 N C 1.707 177.361 175.510 0.241 0.000 1.044 223 N CA 2.019 55.101 53.050 0.053 0.000 0.851 223 N CB -0.419 37.981 38.487 -0.145 0.000 1.036 223 N HN 0.639 nan 8.380 nan 0.000 0.422 224 W N 1.116 122.542 121.300 0.209 0.000 2.342 224 W HA -0.089 4.569 4.660 -0.003 0.000 0.297 224 W C 2.299 178.940 176.519 0.203 0.000 1.213 224 W CA 0.020 57.537 57.345 0.287 0.000 1.251 224 W CB -1.365 28.282 29.460 0.313 0.000 1.136 224 W HN 0.171 nan 8.180 nan 0.000 0.526 225 L N 0.239 121.669 121.223 0.344 0.000 2.083 225 L HA -0.150 4.188 4.340 -0.003 0.000 0.209 225 L C 2.316 179.183 176.870 -0.004 0.000 1.083 225 L CA 1.523 56.442 54.840 0.132 0.000 0.752 225 L CB -1.292 40.762 42.059 -0.009 0.000 0.899 225 L HN -0.099 nan 8.230 nan 0.000 0.433 226 L N -0.438 120.836 121.223 0.084 0.000 2.093 226 L HA -0.146 4.193 4.340 -0.003 0.000 0.208 226 L C 2.642 179.450 176.870 -0.102 0.000 1.085 226 L CA 1.622 56.433 54.840 -0.049 0.000 0.755 226 L CB -0.674 41.487 42.059 0.171 0.000 0.904 226 L HN 0.245 nan 8.230 nan 0.000 0.435 227 R N -0.595 119.888 120.500 -0.029 0.000 2.096 227 R HA -0.092 4.247 4.340 -0.003 0.000 0.235 227 R C 2.219 178.490 176.300 -0.049 0.000 1.127 227 R CA 1.226 57.205 56.100 -0.203 0.000 0.968 227 R CB -0.670 29.426 30.300 -0.340 0.000 0.861 227 R HN 0.500 nan 8.270 nan 0.000 0.440 228 A N 1.484 124.394 122.820 0.151 0.000 1.902 228 A HA -0.204 4.114 4.320 -0.003 0.000 0.217 228 A C 2.179 179.857 177.584 0.157 0.000 1.181 228 A CA 1.415 53.610 52.037 0.263 0.000 0.623 228 A CB -0.519 18.626 19.000 0.241 0.000 0.818 228 A HN 0.242 nan 8.150 nan 0.000 0.443 229 R N -0.446 120.054 120.500 -0.002 0.000 2.081 229 R HA -0.078 4.260 4.340 -0.003 0.000 0.235 229 R C 1.995 178.298 176.300 0.005 0.000 1.131 229 R CA 1.572 57.623 56.100 -0.081 0.000 0.960 229 R CB -0.395 29.682 30.300 -0.371 0.000 0.856 229 R HN 0.515 nan 8.270 nan 0.000 0.436 230 L N -0.331 120.882 121.223 -0.016 0.000 2.017 230 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 230 L C 2.292 179.305 176.870 0.238 0.000 1.073 230 L CA 1.310 56.253 54.840 0.170 0.000 0.745 230 L CB -0.538 41.475 42.059 -0.076 0.000 0.894 230 L HN 0.192 nan 8.230 nan 0.000 0.432 231 Y N -0.737 119.663 120.300 0.166 0.000 2.224 231 Y HA -0.270 4.278 4.550 -0.003 0.000 0.289 231 Y C 2.282 178.177 175.900 -0.008 0.000 1.146 231 Y CA 1.174 59.348 58.100 0.123 0.000 1.182 231 Y CB -0.560 37.952 38.460 0.086 0.000 0.983 231 Y HN 0.074 nan 8.280 nan 0.000 0.524 232 L N 0.364 121.705 121.223 0.196 0.000 2.083 232 L HA -0.190 4.148 4.340 -0.003 0.000 0.209 232 L C 1.494 178.362 176.870 -0.003 0.000 1.083 232 L CA 1.890 56.823 54.840 0.155 0.000 0.752 232 L CB -0.520 41.673 42.059 0.222 0.000 0.899 232 L HN 0.185 nan 8.230 nan 0.000 0.433 233 N N -0.738 117.906 118.700 -0.093 0.000 2.270 233 N HA 0.122 4.860 4.740 -0.003 0.000 0.198 233 N C 1.661 176.821 175.510 -0.584 0.000 1.117 233 N CA 0.690 53.500 53.050 -0.399 0.000 0.845 233 N CB 0.337 38.440 38.487 -0.641 0.000 0.980 233 N HN 0.425 nan 8.380 nan 0.000 0.486 234 A N 1.149 123.777 122.820 -0.319 0.000 1.927 234 A HA -0.147 4.171 4.320 -0.003 0.000 0.220 234 A C 2.324 179.681 177.584 -0.379 0.000 1.185 234 A CA 2.124 53.919 52.037 -0.404 0.000 0.639 234 A CB -1.178 17.677 19.000 -0.241 0.000 0.820 234 A HN 0.336 nan 8.150 nan 0.000 0.451 235 G N -0.751 107.858 108.800 -0.319 0.000 2.440 235 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.218 235 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.218 235 G C 1.500 176.308 174.900 -0.153 0.000 1.154 235 G CA 1.423 46.403 45.100 -0.201 0.000 0.767 235 G HN 0.392 nan 8.290 nan 0.000 0.552 236 V N -0.099 119.686 119.914 -0.215 0.000 2.379 236 V HA -0.112 4.006 4.120 -0.003 0.000 0.245 236 V C 2.422 178.539 176.094 0.037 0.000 1.044 236 V CA 1.307 63.537 62.300 -0.117 0.000 1.036 236 V CB -0.693 31.013 31.823 -0.194 0.000 0.664 236 V HN 0.417 nan 8.190 nan 0.000 0.453 237 Y N 1.063 121.326 120.300 -0.063 0.000 2.420 237 Y HA 0.005 4.553 4.550 -0.003 0.000 0.292 237 Y C 2.597 178.411 175.900 -0.144 0.000 1.119 237 Y CA 1.059 59.117 58.100 -0.070 0.000 1.229 237 Y CB -1.105 37.337 38.460 -0.030 0.000 1.026 237 Y HN 0.501 nan 8.280 nan 0.000 0.554 238 T N -5.272 109.215 114.554 -0.110 0.000 3.004 238 T HA 0.423 4.771 4.350 -0.003 0.000 0.266 238 T C 1.697 176.347 174.700 -0.083 0.000 0.986 238 T CA 0.453 62.469 62.100 -0.141 0.000 0.902 238 T CB 0.103 68.782 68.868 -0.314 0.000 1.118 238 T HN 0.360 nan 8.240 nan 0.000 0.522 239 G N 1.064 109.819 108.800 -0.074 0.000 2.184 239 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.264 239 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.264 239 G C -0.123 174.742 174.900 -0.059 0.000 0.975 239 G CA 0.293 45.367 45.100 -0.043 0.000 0.642 239 G HN 0.715 nan 8.290 nan 0.000 0.536 240 Q N 1.188 120.927 119.800 -0.102 0.000 2.303 240 Q HA 0.415 4.753 4.340 -0.003 0.000 0.267 240 Q C 0.508 176.418 176.000 -0.149 0.000 1.011 240 Q CA 0.225 55.972 55.803 -0.093 0.000 0.740 240 Q CB 1.611 30.310 28.738 -0.066 0.000 1.250 240 Q HN 0.553 nan 8.270 nan 0.000 0.458 241 T N -0.684 113.777 114.554 -0.156 0.000 2.856 241 T HA 0.138 4.486 4.350 -0.003 0.000 0.306 241 T C 0.249 174.785 174.700 -0.274 0.000 1.062 241 T CA -0.195 61.716 62.100 -0.315 0.000 1.083 241 T CB 0.847 69.544 68.868 -0.285 0.000 0.984 241 T HN 0.427 nan 8.240 nan 0.000 0.542 242 D N 0.634 120.789 120.400 -0.408 0.000 3.100 242 D HA 0.155 4.794 4.640 -0.003 0.000 0.350 242 D C -0.051 176.130 176.300 -0.198 0.000 1.310 242 D CA -0.527 53.366 54.000 -0.177 0.000 0.741 242 D CB -0.311 40.510 40.800 0.034 0.000 1.248 242 D HN 0.583 nan 8.370 nan 0.000 0.527 243 Y N 0.533 120.848 120.300 0.026 0.000 2.403 243 Y HA -0.055 4.493 4.550 -0.003 0.000 0.291 243 Y C 2.403 178.304 175.900 0.003 0.000 1.143 243 Y CA 1.244 59.360 58.100 0.028 0.000 1.257 243 Y CB -0.416 38.053 38.460 0.015 0.000 0.984 243 Y HN 0.323 nan 8.280 nan 0.000 0.550 244 A N 0.195 123.062 122.820 0.077 0.000 1.873 244 A HA -0.152 4.166 4.320 -0.003 0.000 0.215 244 A C 2.331 179.884 177.584 -0.052 0.000 1.186 244 A CA 1.442 53.488 52.037 0.015 0.000 0.616 244 A CB -0.325 18.666 19.000 -0.016 0.000 0.823 244 A HN 0.138 nan 8.150 nan 0.000 0.442 245 K N -0.061 120.231 120.400 -0.180 0.000 2.097 245 K HA -0.042 4.276 4.320 -0.003 0.000 0.206 245 K C 2.271 178.789 176.600 -0.137 0.000 1.049 245 K CA 1.275 57.322 56.287 -0.399 0.000 0.933 245 K CB -0.763 30.957 32.500 -1.299 0.000 0.717 245 K HN 0.449 nan 8.250 nan 0.000 0.442 246 A N 1.449 124.285 122.820 0.027 0.000 1.908 246 A HA -0.229 4.089 4.320 -0.003 0.000 0.218 246 A C 2.199 179.895 177.584 0.187 0.000 1.181 246 A CA 1.899 54.074 52.037 0.230 0.000 0.627 246 A CB -0.463 18.707 19.000 0.284 0.000 0.818 246 A HN 0.463 nan 8.150 nan 0.000 0.445 247 E N -0.436 119.840 120.200 0.127 0.000 2.031 247 E HA -0.248 4.100 4.350 -0.003 0.000 0.193 247 E C 2.074 178.687 176.600 0.022 0.000 0.994 247 E CA 1.328 57.777 56.400 0.081 0.000 0.800 247 E CB -0.196 29.540 29.700 0.060 0.000 0.752 247 E HN 0.741 nan 8.360 nan 0.000 0.447 248 E N -0.516 119.670 120.200 -0.024 0.000 2.033 248 E HA -0.241 4.107 4.350 -0.003 0.000 0.199 248 E C 1.984 178.450 176.600 -0.224 0.000 1.011 248 E CA 1.638 57.950 56.400 -0.147 0.000 0.815 248 E CB -0.246 29.330 29.700 -0.208 0.000 0.755 248 E HN 0.379 nan 8.360 nan 0.000 0.451 249 Y N 0.055 120.319 120.300 -0.060 0.000 2.274 249 Y HA -0.156 4.392 4.550 -0.003 0.000 0.290 249 Y C 2.292 178.199 175.900 0.011 0.000 1.145 249 Y CA 1.041 59.127 58.100 -0.023 0.000 1.203 249 Y CB -0.327 38.221 38.460 0.147 0.000 0.984 249 Y HN 0.200 nan 8.280 nan 0.000 0.533 250 A N -0.943 121.965 122.820 0.146 0.000 1.902 250 A HA -0.189 4.129 4.320 -0.003 0.000 0.217 250 A C 2.411 179.982 177.584 -0.021 0.000 1.181 250 A CA 2.005 54.090 52.037 0.080 0.000 0.623 250 A CB -0.941 18.107 19.000 0.080 0.000 0.818 250 A HN 0.358 nan 8.150 nan 0.000 0.443 251 S N -0.488 115.172 115.700 -0.066 0.000 2.402 251 S HA -0.108 4.360 4.470 -0.003 0.000 0.229 251 S C 1.886 176.397 174.600 -0.148 0.000 1.021 251 S CA 1.486 59.621 58.200 -0.109 0.000 0.974 251 S CB -0.174 62.959 63.200 -0.112 0.000 0.800 251 S HN 0.635 nan 8.310 nan 0.000 0.484 252 K N 0.598 120.854 120.400 -0.241 0.000 2.097 252 K HA -0.006 4.312 4.320 -0.003 0.000 0.205 252 K C 1.921 178.479 176.600 -0.070 0.000 1.050 252 K CA 1.022 57.062 56.287 -0.413 0.000 0.938 252 K CB -0.185 31.731 32.500 -0.973 0.000 0.718 252 K HN 0.171 nan 8.250 nan 0.000 0.442 253 V N 1.493 121.484 119.914 0.128 0.000 2.379 253 V HA -0.182 3.936 4.120 -0.003 0.000 0.245 253 V C 2.079 178.258 176.094 0.141 0.000 1.044 253 V CA 1.439 63.909 62.300 0.284 0.000 1.036 253 V CB -0.333 31.623 31.823 0.222 0.000 0.664 253 V HN 0.254 nan 8.190 nan 0.000 0.453 254 I N 1.145 121.704 120.570 -0.018 0.000 2.454 254 I HA -0.138 4.030 4.170 -0.003 0.000 0.254 254 I C 2.308 178.435 176.117 0.018 0.000 1.156 254 I CA 1.575 62.815 61.300 -0.101 0.000 1.433 254 I CB -0.597 37.229 38.000 -0.290 0.000 1.082 254 I HN 0.417 nan 8.210 nan 0.000 0.432 255 G N 0.212 109.025 108.800 0.023 0.000 2.920 255 G HA2 -0.043 3.915 3.960 -0.003 0.000 0.208 255 G HA3 -0.043 3.915 3.960 -0.003 0.000 0.208 255 G C 0.801 175.768 174.900 0.111 0.000 1.159 255 G CA 0.409 45.533 45.100 0.039 0.000 0.784 255 G HN 0.459 nan 8.290 nan 0.000 0.535 256 S N -0.630 115.192 115.700 0.202 0.000 2.661 256 S HA 0.595 5.063 4.470 -0.003 0.000 0.265 256 S C 1.805 176.520 174.600 0.192 0.000 1.225 256 S CA 0.243 58.608 58.200 0.274 0.000 0.986 256 S CB 1.444 64.920 63.200 0.458 0.000 1.008 256 S HN 0.371 nan 8.310 nan 0.000 0.565 257 A N -0.441 122.450 122.820 0.118 0.000 2.070 257 A HA 0.098 4.416 4.320 -0.003 0.000 0.220 257 A C 0.506 178.075 177.584 -0.024 0.000 1.159 257 A CA 0.740 52.776 52.037 -0.002 0.000 0.656 257 A CB -1.194 17.742 19.000 -0.107 0.000 0.800 257 A HN 0.743 nan 8.150 nan 0.000 0.453 258 Y N 0.449 120.809 120.300 0.099 0.000 2.683 258 Y HA 0.252 4.800 4.550 -0.003 0.000 0.340 258 Y C 0.744 176.708 175.900 0.108 0.000 1.245 258 Y CA 0.691 58.852 58.100 0.101 0.000 1.485 258 Y CB 0.531 39.062 38.460 0.119 0.000 1.328 258 Y HN 0.083 nan 8.280 nan 0.000 0.603 259 K N 2.296 122.854 120.400 0.263 0.000 2.512 259 K HA 0.419 4.737 4.320 -0.003 0.000 0.263 259 K C -1.218 175.497 176.600 0.191 0.000 0.966 259 K CA -0.947 55.461 56.287 0.201 0.000 0.851 259 K CB 2.056 34.629 32.500 0.121 0.000 1.395 259 K HN 0.541 nan 8.250 nan 0.000 0.440 260 L N 1.230 122.557 121.223 0.174 0.000 2.410 260 L HA 0.139 4.477 4.340 -0.003 0.000 0.273 260 L C 0.761 177.673 176.870 0.069 0.000 1.152 260 L CA -0.574 54.342 54.840 0.127 0.000 0.855 260 L CB 0.647 42.758 42.059 0.088 0.000 1.129 260 L HN 0.570 nan 8.230 nan 0.000 0.463 261 C N 3.211 122.537 119.300 0.043 0.000 2.648 261 C HA 0.049 4.507 4.460 -0.003 0.000 0.419 261 C C 2.002 177.002 174.990 0.015 0.000 1.352 261 C CA -0.033 58.989 59.018 0.007 0.000 1.816 261 C CB 0.128 27.838 27.740 -0.049 0.000 2.598 261 C HN 0.988 nan 8.230 nan 0.000 0.598 262 T N 1.363 115.924 114.554 0.011 0.000 3.113 262 T HA -0.040 4.309 4.350 -0.003 0.000 0.263 262 T C 0.535 175.251 174.700 0.026 0.000 1.143 262 T CA 0.774 62.883 62.100 0.016 0.000 1.090 262 T CB -0.336 68.537 68.868 0.009 0.000 0.922 262 T HN 0.781 nan 8.240 nan 0.000 0.521 263 N N -0.021 118.695 118.700 0.026 0.000 2.576 263 N HA 0.147 4.885 4.740 -0.003 0.000 0.269 263 N C -0.063 175.487 175.510 0.068 0.000 1.058 263 N CA -0.668 52.410 53.050 0.048 0.000 0.860 263 N CB 1.117 39.617 38.487 0.023 0.000 1.249 263 N HN 0.160 nan 8.380 nan 0.000 0.525 264 Y N 3.564 123.861 120.300 -0.005 0.000 2.062 264 Y HA -0.368 4.180 4.550 -0.003 0.000 0.276 264 Y C 2.413 178.348 175.900 0.057 0.000 1.189 264 Y CA 3.036 61.149 58.100 0.021 0.000 1.130 264 Y CB -0.117 38.376 38.460 0.054 0.000 0.959 264 Y HN 0.658 nan 8.280 nan 0.000 0.499 265 S N -0.427 115.402 115.700 0.216 0.000 2.400 265 S HA -0.272 4.196 4.470 -0.003 0.000 0.232 265 S C 1.726 176.328 174.600 0.004 0.000 1.025 265 S CA 1.580 59.874 58.200 0.157 0.000 0.993 265 S CB -0.719 62.573 63.200 0.152 0.000 0.808 265 S HN 0.701 nan 8.310 nan 0.000 0.478 266 E N 1.005 121.172 120.200 -0.054 0.000 2.267 266 E HA -0.045 4.303 4.350 -0.003 0.000 0.197 266 E C 1.823 178.284 176.600 -0.232 0.000 0.998 266 E CA 1.031 57.374 56.400 -0.096 0.000 0.830 266 E CB -0.421 29.238 29.700 -0.068 0.000 0.751 266 E HN 0.584 nan 8.360 nan 0.000 0.491 267 L N -0.508 120.426 121.223 -0.482 0.000 2.275 267 L HA -0.115 4.223 4.340 -0.003 0.000 0.215 267 L C 0.872 177.115 176.870 -1.045 0.000 1.119 267 L CA 0.763 55.094 54.840 -0.848 0.000 0.790 267 L CB 0.049 41.293 42.059 -1.359 0.000 0.919 267 L HN 0.111 nan 8.230 nan 0.000 0.443 268 F N -1.263 118.519 119.950 -0.279 0.000 2.855 268 F HA 0.356 4.881 4.527 -0.003 0.000 0.317 268 F C 0.406 176.184 175.800 -0.036 0.000 1.169 268 F CA -0.263 57.574 58.000 -0.272 0.000 1.299 268 F CB -0.277 38.313 39.000 -0.684 0.000 0.962 268 F HN -0.123 nan 8.300 nan 0.000 0.506 269 M N -0.469 119.165 119.600 0.056 0.000 2.654 269 M HA 0.510 4.989 4.480 -0.003 0.000 0.310 269 M C 1.478 177.837 176.300 0.099 0.000 1.211 269 M CA -0.599 54.764 55.300 0.106 0.000 0.947 269 M CB 1.718 34.361 32.600 0.071 0.000 1.647 269 M HN 0.135 nan 8.290 nan 0.000 0.481 270 A N 0.608 123.490 122.820 0.104 0.000 2.032 270 A HA -0.159 4.160 4.320 -0.003 0.000 0.221 270 A C 1.035 178.648 177.584 0.049 0.000 1.165 270 A CA 2.051 54.133 52.037 0.075 0.000 0.645 270 A CB -0.722 18.306 19.000 0.047 0.000 0.807 270 A HN 0.891 nan 8.150 nan 0.000 0.453 271 D N -0.570 119.850 120.400 0.032 0.000 2.525 271 D HA -0.025 4.613 4.640 -0.003 0.000 0.229 271 D C 0.417 176.700 176.300 -0.030 0.000 1.202 271 D CA 0.159 54.160 54.000 0.001 0.000 0.828 271 D CB -0.972 39.825 40.800 -0.005 0.000 1.008 271 D HN 0.458 nan 8.370 nan 0.000 0.493 272 N N 1.135 119.827 118.700 -0.013 0.000 2.609 272 N HA -0.184 4.555 4.740 -0.003 0.000 0.190 272 N C 0.513 175.977 175.510 -0.077 0.000 1.157 272 N CA 0.850 53.873 53.050 -0.044 0.000 0.918 272 N CB -0.341 38.127 38.487 -0.032 0.000 0.978 272 N HN 0.277 nan 8.380 nan 0.000 0.448 273 D N -1.015 119.337 120.400 -0.079 0.000 2.369 273 D HA 0.036 4.674 4.640 -0.003 0.000 0.211 273 D C 0.848 176.925 176.300 -0.371 0.000 1.077 273 D CA 0.196 54.059 54.000 -0.228 0.000 0.842 273 D CB -0.052 40.797 40.800 0.082 0.000 0.947 273 D HN 0.422 nan 8.370 nan 0.000 0.509 274 E N -0.869 119.196 120.200 -0.225 0.000 2.500 274 E HA 0.056 4.404 4.350 -0.003 0.000 0.217 274 E C -0.092 176.411 176.600 -0.161 0.000 0.848 274 E CA -0.298 55.991 56.400 -0.186 0.000 1.217 274 E CB 0.331 29.970 29.700 -0.102 0.000 1.217 274 E HN -0.011 nan 8.360 nan 0.000 0.573 275 N N 1.975 120.589 118.700 -0.142 0.000 2.401 275 N HA -0.051 4.687 4.740 -0.003 0.000 0.255 275 N C 0.654 176.089 175.510 -0.125 0.000 1.110 275 N CA 0.200 53.185 53.050 -0.107 0.000 0.949 275 N CB 1.158 39.598 38.487 -0.078 0.000 1.110 275 N HN -0.074 nan 8.380 nan 0.000 0.490 276 E N 3.651 123.786 120.200 -0.108 0.000 2.118 276 E HA -0.247 4.101 4.350 -0.003 0.000 0.195 276 E C 1.143 177.703 176.600 -0.066 0.000 0.992 276 E CA 1.439 57.781 56.400 -0.098 0.000 0.804 276 E CB -0.213 29.441 29.700 -0.077 0.000 0.741 276 E HN 0.706 nan 8.360 nan 0.000 0.458 277 N N -0.405 118.263 118.700 -0.054 0.000 2.205 277 N HA -0.124 4.614 4.740 -0.003 0.000 0.186 277 N C 1.340 176.825 175.510 -0.040 0.000 1.015 277 N CA 1.661 54.689 53.050 -0.036 0.000 0.862 277 N CB -0.306 38.161 38.487 -0.033 0.000 0.986 277 N HN 0.280 nan 8.380 nan 0.000 0.429 278 A N -0.177 122.603 122.820 -0.066 0.000 1.924 278 A HA 0.145 4.464 4.320 -0.003 0.000 0.211 278 A C 2.206 179.771 177.584 -0.032 0.000 1.198 278 A CA 0.563 52.551 52.037 -0.083 0.000 0.657 278 A CB -0.298 18.628 19.000 -0.123 0.000 0.852 278 A HN 0.291 nan 8.150 nan 0.000 0.454 279 M N 0.510 120.075 119.600 -0.058 0.000 2.149 279 M HA -0.259 4.220 4.480 -0.003 0.000 0.261 279 M C 2.364 178.738 176.300 0.124 0.000 1.064 279 M CA 1.946 57.232 55.300 -0.022 0.000 1.102 279 M CB -0.556 31.895 32.600 -0.247 0.000 1.369 279 M HN 0.712 nan 8.290 nan 0.000 0.408 280 Q N 0.503 120.345 119.800 0.070 0.000 2.368 280 Q HA -0.223 4.115 4.340 -0.003 0.000 0.210 280 Q C 1.554 177.734 176.000 0.301 0.000 0.982 280 Q CA 1.788 57.658 55.803 0.113 0.000 0.884 280 Q CB -0.345 28.422 28.738 0.048 0.000 0.933 280 Q HN 0.673 nan 8.270 nan 0.000 0.460 281 E N 0.645 120.995 120.200 0.249 0.000 2.413 281 E HA 0.143 4.491 4.350 -0.003 0.000 0.203 281 E C 0.025 176.750 176.600 0.209 0.000 0.957 281 E CA -0.268 56.279 56.400 0.245 0.000 0.950 281 E CB 0.457 30.225 29.700 0.114 0.000 0.957 281 E HN 0.388 nan 8.360 nan 0.000 0.497 282 I N 2.683 123.401 120.570 0.246 0.000 2.311 282 I HA 0.054 4.222 4.170 -0.003 0.000 0.297 282 I C 1.010 177.258 176.117 0.218 0.000 1.131 282 I CA -0.032 61.403 61.300 0.225 0.000 1.289 282 I CB 0.624 38.796 38.000 0.288 0.000 1.446 282 I HN 0.207 nan 8.210 nan 0.000 0.524 283 I N 5.637 126.181 120.570 -0.044 0.000 2.500 283 I HA -0.086 4.083 4.170 -0.003 0.000 0.252 283 I C 0.428 176.517 176.117 -0.047 0.000 1.142 283 I CA 1.077 62.211 61.300 -0.277 0.000 1.451 283 I CB 0.184 37.959 38.000 -0.377 0.000 1.093 283 I HN 0.430 nan 8.210 nan 0.000 0.430 284 L N 2.701 123.938 121.223 0.023 0.000 2.568 284 L HA 0.496 4.834 4.340 -0.003 0.000 0.262 284 L C -2.963 173.872 176.870 -0.058 0.000 0.980 284 L CA -1.571 53.203 54.840 -0.110 0.000 0.882 284 L CB 1.692 43.544 42.059 -0.344 0.000 1.198 284 L HN -0.259 nan 8.230 nan 0.000 0.425 285 P HA 0.431 nan 4.420 nan 0.000 0.293 285 P C -0.803 176.435 177.300 -0.104 0.000 1.291 285 P CA -0.451 62.579 63.100 -0.117 0.000 0.867 285 P CB 2.133 33.656 31.700 -0.294 0.000 1.074 286 I N 3.625 124.192 120.570 -0.005 0.000 2.306 286 I HA 0.250 4.418 4.170 -0.003 0.000 0.288 286 I C 0.911 177.018 176.117 -0.017 0.000 1.036 286 I CA -0.909 60.387 61.300 -0.007 0.000 1.221 286 I CB 0.699 38.710 38.000 0.018 0.000 1.385 286 I HN 0.097 nan 8.210 nan 0.000 0.472 287 R N 5.743 126.219 120.500 -0.040 0.000 2.570 287 R HA 0.249 4.587 4.340 -0.003 0.000 0.277 287 R C -0.287 176.005 176.300 -0.013 0.000 1.039 287 R CA -0.044 56.049 56.100 -0.012 0.000 1.065 287 R CB 0.373 30.654 30.300 -0.033 0.000 0.964 287 R HN 0.535 nan 8.270 nan 0.000 0.428 288 Q N 1.057 120.861 119.800 0.006 0.000 2.421 288 Q HA 0.401 4.739 4.340 -0.003 0.000 0.280 288 Q C -1.142 174.857 176.000 -0.001 0.000 1.085 288 Q CA -0.559 55.237 55.803 -0.012 0.000 0.807 288 Q CB 3.452 32.185 28.738 -0.010 0.000 1.405 288 Q HN 0.577 nan 8.270 nan 0.000 0.419 289 D N -0.589 119.797 120.400 -0.023 0.000 2.931 289 D HA 0.211 4.849 4.640 -0.003 0.000 0.215 289 D C 0.512 176.789 176.300 -0.039 0.000 1.297 289 D CA -0.209 53.780 54.000 -0.017 0.000 0.892 289 D CB 1.836 42.621 40.800 -0.025 0.000 1.642 289 D HN 0.631 nan 8.370 nan 0.000 0.560 290 G N 1.934 110.739 108.800 0.008 0.000 2.505 290 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.220 290 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.220 290 G C 1.357 176.191 174.900 -0.110 0.000 1.145 290 G CA 2.060 47.176 45.100 0.027 0.000 0.761 290 G HN 0.500 nan 8.290 nan 0.000 0.571 291 V N -2.519 117.361 119.914 -0.057 0.000 2.672 291 V HA 0.322 4.440 4.120 -0.003 0.000 0.242 291 V C 2.317 178.325 176.094 -0.143 0.000 1.059 291 V CA 1.594 63.841 62.300 -0.088 0.000 1.081 291 V CB -0.312 31.522 31.823 0.018 0.000 0.752 291 V HN 0.234 nan 8.190 nan 0.000 0.472 292 K N 0.776 121.113 120.400 -0.104 0.000 2.078 292 K HA 0.145 4.463 4.320 -0.003 0.000 0.203 292 K C 0.659 177.179 176.600 -0.134 0.000 1.043 292 K CA 1.350 57.574 56.287 -0.105 0.000 0.960 292 K CB -0.133 32.328 32.500 -0.064 0.000 0.761 292 K HN 0.426 nan 8.250 nan 0.000 0.448 293 T N 2.917 117.397 114.554 -0.122 0.000 3.145 293 T HA 0.282 4.630 4.350 -0.003 0.000 0.348 293 T C -0.476 174.126 174.700 -0.164 0.000 1.299 293 T CA -0.279 61.746 62.100 -0.125 0.000 1.037 293 T CB 0.386 69.207 68.868 -0.078 0.000 1.122 293 T HN 0.047 nan 8.240 nan 0.000 0.600 294 R N 2.704 123.055 120.500 -0.249 0.000 2.532 294 R HA 0.588 4.926 4.340 -0.003 0.000 0.295 294 R C -0.178 175.968 176.300 -0.257 0.000 0.968 294 R CA -0.704 55.199 56.100 -0.330 0.000 0.916 294 R CB 1.343 31.235 30.300 -0.679 0.000 1.124 294 R HN 0.546 nan 8.270 nan 0.000 0.463 295 N N 1.356 119.960 118.700 -0.161 0.000 2.537 295 N HA 0.075 4.813 4.740 -0.003 0.000 0.281 295 N C -0.238 175.303 175.510 0.052 0.000 1.097 295 N CA -0.389 52.590 53.050 -0.119 0.000 0.964 295 N CB 0.954 39.401 38.487 -0.067 0.000 1.588 295 N HN 0.581 nan 8.380 nan 0.000 0.511 296 Y N 1.684 122.085 120.300 0.168 0.000 2.483 296 Y HA -0.006 4.542 4.550 -0.003 0.000 0.291 296 Y C 2.108 178.185 175.900 0.294 0.000 1.143 296 Y CA 0.796 59.091 58.100 0.326 0.000 1.289 296 Y CB 0.476 39.065 38.460 0.216 0.000 0.983 296 Y HN 0.695 nan 8.280 nan 0.000 0.556 297 G N -0.826 108.089 108.800 0.191 0.000 3.393 297 G HA2 0.302 4.260 3.960 -0.003 0.000 0.255 297 G HA3 0.302 4.260 3.960 -0.003 0.000 0.255 297 G C 0.813 175.720 174.900 0.010 0.000 1.097 297 G CA 0.361 45.438 45.100 -0.038 0.000 0.780 297 G HN 0.380 nan 8.290 nan 0.000 0.540 298 G N 0.769 109.593 108.800 0.040 0.000 2.975 298 G HA2 0.307 4.266 3.960 -0.003 0.000 0.159 298 G HA3 0.307 4.266 3.960 -0.003 0.000 0.159 298 G C 1.671 176.484 174.900 -0.145 0.000 1.525 298 G CA 0.855 45.911 45.100 -0.073 0.000 1.075 298 G HN 0.407 nan 8.290 nan 0.000 0.574 299 S N -0.934 114.655 115.700 -0.185 0.000 2.447 299 S HA -0.083 4.385 4.470 -0.003 0.000 0.233 299 S C 2.066 176.571 174.600 -0.158 0.000 1.006 299 S CA 1.912 59.973 58.200 -0.232 0.000 0.957 299 S CB -0.554 62.582 63.200 -0.108 0.000 0.773 299 S HN 0.368 nan 8.310 nan 0.000 0.507 300 T N 1.175 115.698 114.554 -0.052 0.000 2.759 300 T HA -0.106 4.242 4.350 -0.003 0.000 0.269 300 T C 1.351 175.895 174.700 -0.259 0.000 1.042 300 T CA 1.606 63.665 62.100 -0.069 0.000 1.140 300 T CB -0.551 68.427 68.868 0.184 0.000 0.864 300 T HN 0.584 nan 8.240 nan 0.000 0.455 301 Y N 1.645 121.806 120.300 -0.232 0.000 2.145 301 Y HA -0.031 4.518 4.550 -0.003 0.000 0.286 301 Y C 1.968 177.656 175.900 -0.353 0.000 1.145 301 Y CA 1.068 59.031 58.100 -0.228 0.000 1.148 301 Y CB -0.483 37.943 38.460 -0.056 0.000 0.981 301 Y HN 0.137 nan 8.280 nan 0.000 0.507 302 L N -1.490 119.512 121.223 -0.369 0.000 2.201 302 L HA -0.162 4.176 4.340 -0.003 0.000 0.212 302 L C 2.025 178.698 176.870 -0.328 0.000 1.105 302 L CA 0.732 55.235 54.840 -0.563 0.000 0.775 302 L CB -0.494 40.847 42.059 -1.196 0.000 0.913 302 L HN 0.120 nan 8.230 nan 0.000 0.440 303 V N -1.897 117.849 119.914 -0.281 0.000 2.490 303 V HA -0.147 3.971 4.120 -0.003 0.000 0.238 303 V C 2.387 178.286 176.094 -0.324 0.000 1.056 303 V CA 1.098 63.297 62.300 -0.169 0.000 1.075 303 V CB 0.034 31.795 31.823 -0.104 0.000 0.746 303 V HN 0.432 nan 8.190 nan 0.000 0.479 304 C N 1.402 120.344 119.300 -0.596 0.000 2.425 304 C HA -0.037 4.421 4.460 -0.003 0.000 0.277 304 C C 2.866 177.282 174.990 -0.956 0.000 1.280 304 C CA 0.912 59.365 59.018 -0.942 0.000 1.744 304 C CB -1.610 25.134 27.740 -1.660 0.000 1.989 304 C HN 0.706 nan 8.230 nan 0.000 0.491 305 G N 0.345 108.615 108.800 -0.883 0.000 2.471 305 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.219 305 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.219 305 G C 1.530 176.294 174.900 -0.226 0.000 1.125 305 G CA 1.647 46.484 45.100 -0.438 0.000 0.775 305 G HN 0.632 nan 8.290 nan 0.000 0.548 306 T N -2.434 112.026 114.554 -0.157 0.000 3.069 306 T HA 0.412 4.760 4.350 -0.003 0.000 0.252 306 T C 0.830 175.634 174.700 0.173 0.000 1.053 306 T CA -0.493 61.674 62.100 0.111 0.000 0.964 306 T CB 0.575 69.540 68.868 0.162 0.000 1.005 306 T HN -0.032 nan 8.240 nan 0.000 0.532 307 R N 0.431 120.892 120.500 -0.066 0.000 2.902 307 R HA 0.867 5.205 4.340 -0.003 0.000 0.258 307 R C -1.202 174.957 176.300 -0.237 0.000 1.071 307 R CA -1.013 55.064 56.100 -0.039 0.000 1.024 307 R CB 1.591 31.860 30.300 -0.052 0.000 1.184 307 R HN 0.142 nan 8.270 nan 0.000 0.492 308 V N -0.304 119.550 119.914 -0.099 0.000 3.087 308 V HA 0.650 4.768 4.120 -0.003 0.000 0.306 308 V C -0.858 175.238 176.094 0.003 0.000 1.187 308 V CA -0.851 61.380 62.300 -0.116 0.000 0.999 308 V CB 2.194 33.946 31.823 -0.118 0.000 1.049 308 V HN 0.967 nan 8.190 nan 0.000 0.431 309 A N 3.117 125.941 122.820 0.006 0.000 2.561 309 A HA 0.535 4.853 4.320 -0.003 0.000 0.234 309 A C 1.503 179.113 177.584 0.044 0.000 1.055 309 A CA 1.038 53.088 52.037 0.022 0.000 0.756 309 A CB -0.311 18.701 19.000 0.020 0.000 0.986 309 A HN 2.668 nan 8.150 nan 0.000 0.505 310 G N 0.927 109.750 108.800 0.039 0.000 2.284 310 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.216 310 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.216 310 G C 0.359 175.294 174.900 0.059 0.000 1.009 310 G CA 0.216 45.346 45.100 0.049 0.000 0.625 310 G HN 0.751 nan 8.290 nan 0.000 0.501 311 M N 3.261 122.891 119.600 0.050 0.000 2.238 311 M HA 0.342 4.820 4.480 -0.003 0.000 0.347 311 M C -1.793 174.457 176.300 -0.084 0.000 1.173 311 M CA -1.318 53.964 55.300 -0.031 0.000 1.147 311 M CB 0.571 33.142 32.600 -0.047 0.000 1.547 311 M HN 0.072 nan 8.290 nan 0.000 0.455 312 P HA 0.100 nan 4.420 nan 0.000 0.275 312 P C -1.030 176.211 177.300 -0.098 0.000 1.227 312 P CA -0.028 63.006 63.100 -0.110 0.000 0.781 312 P CB 0.466 32.096 31.700 -0.116 0.000 0.906 313 R N 1.796 122.283 120.500 -0.022 0.000 3.127 313 R HA -0.193 4.145 4.340 -0.003 0.000 0.247 313 R C 1.269 177.684 176.300 0.192 0.000 0.896 313 R CA 0.149 56.282 56.100 0.056 0.000 0.624 313 R CB -1.985 28.187 30.300 -0.213 0.000 1.154 313 R HN 0.547 nan 8.270 nan 0.000 0.474 314 M N -0.463 119.228 119.600 0.151 0.000 2.213 314 M HA -0.083 4.395 4.480 -0.003 0.000 0.263 314 M C 1.937 178.313 176.300 0.127 0.000 1.062 314 M CA 2.014 57.375 55.300 0.102 0.000 1.105 314 M CB 0.139 32.757 32.600 0.030 0.000 1.385 314 M HN 0.808 nan 8.290 nan 0.000 0.417 315 G N 0.304 109.171 108.800 0.112 0.000 2.179 315 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.260 315 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.260 315 G C 0.346 175.123 174.900 -0.205 0.000 0.977 315 G CA 0.533 45.455 45.100 -0.297 0.000 0.641 315 G HN 0.520 nan 8.290 nan 0.000 0.533 316 T N -2.174 112.322 114.554 -0.097 0.000 2.786 316 T HA 0.566 4.915 4.350 -0.003 0.000 0.316 316 T C 1.371 176.041 174.700 -0.050 0.000 1.503 316 T CA 1.063 63.112 62.100 -0.085 0.000 1.019 316 T CB 0.864 69.657 68.868 -0.125 0.000 1.415 316 T HN 0.876 nan 8.240 nan 0.000 0.496 317 T N 0.407 114.941 114.554 -0.034 0.000 3.054 317 T HA 0.221 4.569 4.350 -0.003 0.000 0.259 317 T C 0.450 175.148 174.700 -0.004 0.000 1.092 317 T CA 0.380 62.473 62.100 -0.011 0.000 1.121 317 T CB -0.269 68.601 68.868 0.003 0.000 0.912 317 T HN 0.420 nan 8.240 nan 0.000 0.489 318 N N 1.506 120.197 118.700 -0.014 0.000 2.511 318 N HA 0.564 5.302 4.740 -0.003 0.000 0.249 318 N C -0.535 174.965 175.510 -0.016 0.000 0.971 318 N CA -0.361 52.716 53.050 0.044 0.000 0.938 318 N CB 1.546 40.125 38.487 0.153 0.000 1.131 318 N HN 0.414 nan 8.380 nan 0.000 0.505 319 G N 0.976 109.781 108.800 0.010 0.000 2.428 319 G HA2 0.203 4.161 3.960 -0.003 0.000 0.320 319 G HA3 0.203 4.161 3.960 -0.003 0.000 0.320 319 G C 0.019 174.952 174.900 0.055 0.000 1.098 319 G CA -0.525 44.530 45.100 -0.075 0.000 0.984 319 G HN 0.572 nan 8.290 nan 0.000 0.444 320 W N 1.995 123.173 121.300 -0.204 0.000 2.678 320 W HA 0.055 4.713 4.660 -0.003 0.000 0.256 320 W C 1.649 178.019 176.519 -0.248 0.000 1.280 320 W CA 0.041 57.262 57.345 -0.208 0.000 1.345 320 W CB -0.936 28.416 29.460 -0.180 0.000 1.118 320 W HN 0.915 nan 8.180 nan 0.000 0.629 321 S N -1.496 114.007 115.700 -0.327 0.000 3.524 321 S HA -0.278 4.190 4.470 -0.003 0.000 0.377 321 S C 0.578 174.987 174.600 -0.320 0.000 0.949 321 S CA 0.855 58.450 58.200 -1.008 0.000 1.264 321 S CB -2.172 60.585 63.200 -0.739 0.000 0.918 321 S HN 0.266 nan 8.310 nan 0.000 0.517 322 C N 0.300 119.486 119.300 -0.189 0.000 2.378 322 C HA 0.471 4.929 4.460 -0.003 0.000 0.389 322 C C 1.070 175.946 174.990 -0.190 0.000 1.394 322 C CA 0.010 58.832 59.018 -0.326 0.000 2.275 322 C CB -0.390 26.805 27.740 -0.908 0.000 2.567 322 C HN 0.863 nan 8.230 nan 0.000 0.556 323 I N 2.150 122.755 120.570 0.058 0.000 2.339 323 I HA 0.482 4.650 4.170 -0.003 0.000 0.290 323 I C -0.471 175.869 176.117 0.372 0.000 0.994 323 I CA -0.203 61.197 61.300 0.166 0.000 1.191 323 I CB 0.627 38.718 38.000 0.152 0.000 1.343 323 I HN 0.270 nan 8.210 nan 0.000 0.458 324 F N 4.304 124.357 119.950 0.172 0.000 2.664 324 F HA 0.949 5.474 4.527 -0.003 0.000 0.329 324 F C -0.326 175.530 175.800 0.094 0.000 1.090 324 F CA -1.340 56.680 58.000 0.033 0.000 0.978 324 F CB 0.863 39.692 39.000 -0.285 0.000 1.378 324 F HN 0.371 nan 8.300 nan 0.000 0.495 325 A N 1.436 124.439 122.820 0.305 0.000 2.316 325 A HA 0.672 4.990 4.320 -0.003 0.000 0.284 325 A C -0.019 177.725 177.584 0.267 0.000 1.115 325 A CA -0.871 51.295 52.037 0.215 0.000 0.812 325 A CB 0.479 19.596 19.000 0.195 0.000 1.064 325 A HN 0.820 nan 8.150 nan 0.000 0.489 326 R N 0.737 121.346 120.500 0.181 0.000 2.577 326 R HA 0.418 4.756 4.340 -0.003 0.000 0.269 326 R C 1.369 177.798 176.300 0.213 0.000 1.084 326 R CA 0.125 56.371 56.100 0.243 0.000 1.163 326 R CB 0.701 31.139 30.300 0.229 0.000 1.100 326 R HN 0.807 nan 8.270 nan 0.000 0.547 327 A N 1.290 124.243 122.820 0.223 0.000 1.940 327 A HA -0.191 4.127 4.320 -0.003 0.000 0.219 327 A C 2.116 179.794 177.584 0.156 0.000 1.176 327 A CA 2.032 54.168 52.037 0.164 0.000 0.631 327 A CB -0.718 18.367 19.000 0.142 0.000 0.814 327 A HN 0.820 nan 8.150 nan 0.000 0.446 328 A N -1.242 121.685 122.820 0.179 0.000 2.019 328 A HA -0.075 4.243 4.320 -0.003 0.000 0.219 328 A C 2.097 179.755 177.584 0.124 0.000 1.164 328 A CA 2.099 54.248 52.037 0.187 0.000 0.644 328 A CB -0.429 18.733 19.000 0.270 0.000 0.805 328 A HN 0.577 nan 8.150 nan 0.000 0.449 329 M N -0.359 119.297 119.600 0.094 0.000 2.156 329 M HA -0.016 4.462 4.480 -0.003 0.000 0.264 329 M C 1.790 178.135 176.300 0.075 0.000 1.067 329 M CA 1.617 56.938 55.300 0.036 0.000 1.131 329 M CB -0.456 32.167 32.600 0.038 0.000 1.368 329 M HN 0.082 nan 8.290 nan 0.000 0.416 330 V N 0.130 120.132 119.914 0.145 0.000 2.427 330 V HA -0.262 3.856 4.120 -0.003 0.000 0.248 330 V C 2.359 178.627 176.094 0.290 0.000 1.051 330 V CA 2.054 64.498 62.300 0.239 0.000 1.048 330 V CB -1.018 30.905 31.823 0.166 0.000 0.666 330 V HN 0.616 nan 8.190 nan 0.000 0.456 331 Q N -0.235 119.673 119.800 0.180 0.000 2.291 331 Q HA -0.194 4.144 4.340 -0.003 0.000 0.206 331 Q C 2.131 178.163 176.000 0.052 0.000 0.976 331 Q CA 0.984 56.878 55.803 0.152 0.000 0.875 331 Q CB 0.053 28.861 28.738 0.117 0.000 0.927 331 Q HN 0.447 nan 8.270 nan 0.000 0.450 332 K N -0.473 119.897 120.400 -0.050 0.000 2.209 332 K HA -0.130 4.189 4.320 -0.003 0.000 0.204 332 K C 1.206 177.521 176.600 -0.475 0.000 1.048 332 K CA 1.110 57.218 56.287 -0.298 0.000 0.940 332 K CB -0.012 32.214 32.500 -0.457 0.000 0.729 332 K HN 0.309 nan 8.250 nan 0.000 0.451 333 F N -1.430 118.458 119.950 -0.103 0.000 2.717 333 F HA 0.189 4.714 4.527 -0.003 0.000 0.297 333 F C 0.196 175.633 175.800 -0.606 0.000 1.113 333 F CA -0.256 57.550 58.000 -0.323 0.000 1.319 333 F CB 0.483 39.285 39.000 -0.330 0.000 1.097 333 F HN -0.224 nan 8.300 nan 0.000 0.595 334 F N -0.538 119.476 119.950 0.106 0.000 2.646 334 F HA 0.284 4.809 4.527 -0.003 0.000 0.364 334 F C 1.094 176.908 175.800 0.024 0.000 1.137 334 F CA -0.689 57.347 58.000 0.059 0.000 1.085 334 F CB 1.138 40.174 39.000 0.060 0.000 1.331 334 F HN -0.308 nan 8.300 nan 0.000 0.472 335 S N 0.920 116.684 115.700 0.107 0.000 2.374 335 S HA -0.200 4.268 4.470 -0.003 0.000 0.227 335 S C 0.922 175.577 174.600 0.093 0.000 1.037 335 S CA 1.207 59.446 58.200 0.065 0.000 1.024 335 S CB -0.214 62.999 63.200 0.021 0.000 0.861 335 S HN 0.551 nan 8.310 nan 0.000 0.456 336 N N 1.240 120.011 118.700 0.118 0.000 2.462 336 N HA 0.231 4.969 4.740 -0.003 0.000 0.242 336 N C 0.477 176.057 175.510 0.116 0.000 1.010 336 N CA -0.104 53.003 53.050 0.095 0.000 0.939 336 N CB 0.700 39.232 38.487 0.074 0.000 1.127 336 N HN 0.188 nan 8.380 nan 0.000 0.509 337 L N 2.355 123.625 121.223 0.079 0.000 2.447 337 L HA -0.115 4.223 4.340 -0.003 0.000 0.225 337 L C 1.594 178.443 176.870 -0.035 0.000 1.148 337 L CA 0.983 55.843 54.840 0.033 0.000 0.808 337 L CB -0.025 42.050 42.059 0.026 0.000 0.928 337 L HN 0.563 nan 8.230 nan 0.000 0.448 338 E N -0.289 119.906 120.200 -0.008 0.000 2.427 338 E HA -0.148 4.200 4.350 -0.003 0.000 0.196 338 E C 1.050 177.625 176.600 -0.042 0.000 1.028 338 E CA 0.404 56.786 56.400 -0.029 0.000 0.864 338 E CB 0.152 29.848 29.700 -0.007 0.000 0.813 338 E HN 0.448 nan 8.360 nan 0.000 0.514 339 D N 0.144 120.538 120.400 -0.009 0.000 2.349 339 D HA -0.018 4.620 4.640 -0.003 0.000 0.215 339 D C 0.022 176.196 176.300 -0.209 0.000 1.016 339 D CA 0.246 54.262 54.000 0.027 0.000 0.870 339 D CB 0.439 41.382 40.800 0.239 0.000 0.917 339 D HN -0.045 nan 8.370 nan 0.000 0.524 340 V N 3.085 122.703 119.914 -0.494 0.000 2.479 340 V HA 0.069 4.187 4.120 -0.003 0.000 0.281 340 V C -2.002 173.830 176.094 -0.438 0.000 1.031 340 V CA -1.172 60.596 62.300 -0.886 0.000 1.038 340 V CB 0.648 32.060 31.823 -0.685 0.000 0.981 340 V HN -0.094 nan 8.190 nan 0.000 0.478 341 P HA 0.205 nan 4.420 nan 0.000 0.262 341 P C -0.399 176.798 177.300 -0.172 0.000 1.199 341 P CA 0.436 63.430 63.100 -0.177 0.000 0.763 341 P CB 0.268 31.905 31.700 -0.105 0.000 0.790 342 M N 2.638 122.160 119.600 -0.130 0.000 2.484 342 M HA 0.271 4.750 4.480 -0.003 0.000 0.289 342 M C -0.717 175.526 176.300 -0.095 0.000 1.206 342 M CA -1.089 54.137 55.300 -0.124 0.000 0.892 342 M CB 1.978 34.502 32.600 -0.126 0.000 1.712 342 M HN 0.112 nan 8.290 nan 0.000 0.462 343 L N 4.455 125.617 121.223 -0.101 0.000 2.410 343 L HA 0.369 4.707 4.340 -0.003 0.000 0.273 343 L C -2.155 174.648 176.870 -0.112 0.000 1.152 343 L CA -0.513 54.255 54.840 -0.120 0.000 0.855 343 L CB 0.166 42.163 42.059 -0.103 0.000 1.129 343 L HN 0.385 nan 8.230 nan 0.000 0.463 344 P HA 0.081 nan 4.420 nan 0.000 0.267 344 P C 0.045 177.300 177.300 -0.073 0.000 1.200 344 P CA 0.265 63.318 63.100 -0.079 0.000 0.772 344 P CB 0.795 32.459 31.700 -0.060 0.000 0.855 345 A N 3.158 125.946 122.820 -0.054 0.000 1.940 345 A HA -0.197 4.121 4.320 -0.003 0.000 0.219 345 A C 1.450 179.012 177.584 -0.037 0.000 1.176 345 A CA 2.017 54.027 52.037 -0.045 0.000 0.631 345 A CB -1.041 17.938 19.000 -0.036 0.000 0.814 345 A HN 0.673 nan 8.150 nan 0.000 0.446 346 D N -0.895 119.486 120.400 -0.031 0.000 2.319 346 D HA 0.138 4.776 4.640 -0.003 0.000 0.230 346 D C -0.097 176.193 176.300 -0.016 0.000 1.094 346 D CA 0.003 53.991 54.000 -0.019 0.000 0.856 346 D CB -0.398 40.395 40.800 -0.012 0.000 0.915 346 D HN 0.105 nan 8.370 nan 0.000 0.517 347 V N 1.169 121.061 119.914 -0.037 0.000 2.347 347 V HA 0.161 4.279 4.120 -0.003 0.000 0.280 347 V C 0.326 176.419 176.094 -0.002 0.000 1.021 347 V CA -0.866 61.414 62.300 -0.033 0.000 0.847 347 V CB 1.201 32.928 31.823 -0.160 0.000 0.990 347 V HN 0.036 nan 8.190 nan 0.000 0.444 348 E N 4.375 124.596 120.200 0.036 0.000 2.373 348 E HA 0.323 4.672 4.350 -0.003 0.000 0.267 348 E C -0.548 176.081 176.600 0.048 0.000 1.032 348 E CA -0.185 56.233 56.400 0.030 0.000 0.889 348 E CB 1.357 31.073 29.700 0.027 0.000 0.984 348 E HN 0.534 nan 8.360 nan 0.000 0.425 349 I N 4.867 125.418 120.570 -0.031 0.000 2.312 349 I HA 0.162 4.331 4.170 -0.003 0.000 0.291 349 I C -1.946 174.086 176.117 -0.141 0.000 1.031 349 I CA -2.068 59.141 61.300 -0.152 0.000 1.293 349 I CB 0.617 38.517 38.000 -0.168 0.000 1.403 349 I HN 0.240 nan 8.210 nan 0.000 0.484 350 P HA 0.040 nan 4.420 nan 0.000 0.267 350 P C 0.670 177.910 177.300 -0.100 0.000 1.200 350 P CA -0.034 63.007 63.100 -0.098 0.000 0.772 350 P CB 0.497 32.148 31.700 -0.082 0.000 0.855 351 T N -0.998 113.524 114.554 -0.054 0.000 3.081 351 T HA 0.082 4.430 4.350 -0.003 0.000 0.250 351 T C 0.509 175.189 174.700 -0.034 0.000 1.100 351 T CA 0.216 62.290 62.100 -0.043 0.000 1.038 351 T CB -0.234 68.619 68.868 -0.025 0.000 0.962 351 T HN 0.510 nan 8.240 nan 0.000 0.516 352 K N -0.610 119.772 120.400 -0.031 0.000 2.509 352 K HA 0.620 4.938 4.320 -0.003 0.000 0.266 352 K C 0.456 177.047 176.600 -0.015 0.000 0.987 352 K CA -0.825 55.451 56.287 -0.018 0.000 0.868 352 K CB 1.286 33.783 32.500 -0.006 0.000 1.421 352 K HN 0.035 nan 8.250 nan 0.000 0.444 353 G N 0.352 109.150 108.800 -0.004 0.000 2.159 353 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.256 353 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.256 353 G C -0.092 174.813 174.900 0.008 0.000 0.977 353 G CA 0.402 45.507 45.100 0.009 0.000 0.652 353 G HN 0.409 nan 8.290 nan 0.000 0.531 354 L N 0.506 121.721 121.223 -0.014 0.000 2.784 354 L HA 0.401 4.739 4.340 -0.003 0.000 0.241 354 L C 0.315 177.184 176.870 -0.002 0.000 1.352 354 L CA -0.654 54.176 54.840 -0.016 0.000 0.911 354 L CB 0.662 42.672 42.059 -0.082 0.000 1.227 354 L HN -0.038 nan 8.230 nan 0.000 0.501 355 D N -0.695 119.711 120.400 0.011 0.000 2.566 355 D HA 0.022 4.660 4.640 -0.003 0.000 0.253 355 D C 1.248 177.560 176.300 0.020 0.000 0.992 355 D CA 0.824 54.832 54.000 0.013 0.000 0.940 355 D CB 0.296 41.103 40.800 0.012 0.000 1.095 355 D HN 0.334 nan 8.370 nan 0.000 0.480 356 T N -0.335 114.234 114.554 0.024 0.000 2.904 356 T HA 0.121 4.469 4.350 -0.003 0.000 0.290 356 T C 0.776 175.494 174.700 0.030 0.000 1.018 356 T CA -0.572 61.544 62.100 0.026 0.000 1.075 356 T CB 1.442 70.325 68.868 0.025 0.000 0.986 356 T HN -0.229 nan 8.240 nan 0.000 0.523 357 D N 0.424 120.839 120.400 0.026 0.000 2.182 357 D HA -0.128 4.511 4.640 -0.003 0.000 0.201 357 D C 1.735 178.054 176.300 0.032 0.000 0.986 357 D CA 1.297 55.310 54.000 0.022 0.000 0.847 357 D CB -0.096 40.707 40.800 0.004 0.000 0.942 357 D HN 0.901 nan 8.370 nan 0.000 0.467 358 E N 0.398 120.616 120.200 0.030 0.000 2.106 358 E HA -0.167 4.181 4.350 -0.003 0.000 0.192 358 E C 1.858 178.490 176.600 0.053 0.000 0.984 358 E CA 0.731 57.152 56.400 0.035 0.000 0.806 358 E CB 0.175 29.891 29.700 0.026 0.000 0.750 358 E HN 0.318 nan 8.360 nan 0.000 0.458 359 Q N -0.017 119.817 119.800 0.056 0.000 2.137 359 Q HA -0.069 4.269 4.340 -0.003 0.000 0.198 359 Q C 2.285 178.353 176.000 0.112 0.000 0.960 359 Q CA 1.100 56.948 55.803 0.075 0.000 0.847 359 Q CB 0.078 28.850 28.738 0.056 0.000 0.915 359 Q HN 0.380 nan 8.270 nan 0.000 0.448 360 I N 1.084 121.713 120.570 0.097 0.000 2.252 360 I HA -0.254 3.914 4.170 -0.003 0.000 0.245 360 I C 1.552 177.780 176.117 0.185 0.000 1.102 360 I CA 0.970 62.350 61.300 0.133 0.000 1.385 360 I CB -0.224 37.836 38.000 0.099 0.000 1.064 360 I HN 0.123 nan 8.210 nan 0.000 0.414 361 D N 1.166 121.643 120.400 0.128 0.000 2.144 361 D HA -0.133 4.505 4.640 -0.003 0.000 0.199 361 D C 2.278 178.649 176.300 0.118 0.000 0.984 361 D CA 1.519 55.591 54.000 0.119 0.000 0.834 361 D CB -0.156 40.683 40.800 0.065 0.000 0.955 361 D HN 0.338 nan 8.370 nan 0.000 0.465 362 A N 0.463 123.349 122.820 0.111 0.000 1.883 362 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 362 A C 2.133 179.778 177.584 0.102 0.000 1.186 362 A CA 1.111 53.199 52.037 0.085 0.000 0.624 362 A CB -1.011 18.037 19.000 0.080 0.000 0.822 362 A HN 0.256 nan 8.150 nan 0.000 0.444 363 F N 1.088 121.069 119.950 0.053 0.000 2.113 363 F HA -0.161 4.364 4.527 -0.003 0.000 0.297 363 F C 1.860 177.732 175.800 0.119 0.000 1.103 363 F CA 2.081 60.134 58.000 0.088 0.000 1.248 363 F CB -0.193 38.871 39.000 0.107 0.000 0.999 363 F HN 0.224 nan 8.300 nan 0.000 0.475 364 D N 0.534 121.137 120.400 0.337 0.000 2.123 364 D HA -0.192 4.447 4.640 -0.003 0.000 0.196 364 D C 2.364 178.705 176.300 0.068 0.000 0.992 364 D CA 1.536 55.675 54.000 0.232 0.000 0.833 364 D CB -0.714 40.243 40.800 0.261 0.000 0.954 364 D HN 0.394 nan 8.370 nan 0.000 0.455 365 A N 0.896 123.736 122.820 0.033 0.000 1.902 365 A HA -0.221 4.097 4.320 -0.003 0.000 0.217 365 A C 2.118 179.635 177.584 -0.112 0.000 1.181 365 A CA 1.880 53.904 52.037 -0.021 0.000 0.623 365 A CB -0.669 18.325 19.000 -0.010 0.000 0.818 365 A HN 0.317 nan 8.150 nan 0.000 0.443 366 E N -0.950 119.120 120.200 -0.217 0.000 2.118 366 E HA -0.249 4.099 4.350 -0.003 0.000 0.195 366 E C 1.106 177.383 176.600 -0.537 0.000 0.992 366 E CA 1.360 57.519 56.400 -0.402 0.000 0.804 366 E CB -0.173 29.187 29.700 -0.565 0.000 0.741 366 E HN 0.761 nan 8.360 nan 0.000 0.458 367 H N -1.269 117.655 119.070 -0.243 0.000 2.520 367 H HA 0.200 4.754 4.556 -0.003 0.000 0.284 367 H C 0.803 176.065 175.328 -0.110 0.000 1.037 367 H CA 0.585 56.515 56.048 -0.195 0.000 1.168 367 H CB 0.920 30.527 29.762 -0.258 0.000 1.497 367 H HN 0.343 nan 8.280 nan 0.000 0.547 368 G N 2.507 111.295 108.800 -0.021 0.000 2.323 368 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.292 368 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.292 368 G C 0.742 175.649 174.900 0.012 0.000 1.040 368 G CA 0.701 45.799 45.100 -0.004 0.000 0.942 368 G HN 0.644 nan 8.290 nan 0.000 0.506 369 I N -3.180 117.407 120.570 0.029 0.000 3.658 369 I HA 0.472 4.640 4.170 -0.003 0.000 0.328 369 I C 0.662 176.811 176.117 0.052 0.000 1.567 369 I CA -0.980 60.324 61.300 0.007 0.000 1.078 369 I CB 0.113 38.093 38.000 -0.033 0.000 1.267 369 I HN 0.022 nan 8.210 nan 0.000 0.495 370 R N 0.501 121.064 120.500 0.105 0.000 2.560 370 R HA 0.349 4.687 4.340 -0.003 0.000 0.270 370 R C 1.131 177.532 176.300 0.169 0.000 1.074 370 R CA -0.193 56.017 56.100 0.183 0.000 1.140 370 R CB 0.934 31.307 30.300 0.122 0.000 1.073 370 R HN 0.083 nan 8.270 nan 0.000 0.527 371 T N 1.448 116.143 114.554 0.234 0.000 2.759 371 T HA -0.207 4.141 4.350 -0.003 0.000 0.269 371 T C 1.507 176.261 174.700 0.091 0.000 1.042 371 T CA 1.990 64.195 62.100 0.175 0.000 1.140 371 T CB -0.149 68.814 68.868 0.159 0.000 0.864 371 T HN 0.730 nan 8.240 nan 0.000 0.455 372 E N 0.948 121.191 120.200 0.071 0.000 2.268 372 E HA -0.155 4.193 4.350 -0.003 0.000 0.195 372 E C 1.311 177.936 176.600 0.042 0.000 0.995 372 E CA 1.176 57.602 56.400 0.042 0.000 0.836 372 E CB -0.115 29.602 29.700 0.029 0.000 0.763 372 E HN 0.379 nan 8.360 nan 0.000 0.491 373 D N 0.626 121.058 120.400 0.054 0.000 2.162 373 D HA -0.091 4.547 4.640 -0.003 0.000 0.203 373 D C 1.878 178.218 176.300 0.066 0.000 0.967 373 D CA 0.974 55.002 54.000 0.048 0.000 0.840 373 D CB -0.119 40.705 40.800 0.040 0.000 0.972 373 D HN 0.248 nan 8.370 nan 0.000 0.482 374 M N 0.733 120.378 119.600 0.074 0.000 2.117 374 M HA -0.068 4.411 4.480 -0.003 0.000 0.262 374 M C 1.865 178.242 176.300 0.129 0.000 1.065 374 M CA 1.233 56.601 55.300 0.113 0.000 1.114 374 M CB -0.268 32.382 32.600 0.083 0.000 1.361 374 M HN -0.099 nan 8.290 nan 0.000 0.408 375 I N -0.481 120.114 120.570 0.042 0.000 2.179 375 I HA -0.309 3.859 4.170 -0.003 0.000 0.242 375 I C 2.436 178.552 176.117 -0.003 0.000 1.088 375 I CA 1.463 62.752 61.300 -0.019 0.000 1.357 375 I CB -0.588 37.397 38.000 -0.025 0.000 1.051 375 I HN 0.352 nan 8.210 nan 0.000 0.409 376 K N 1.204 121.619 120.400 0.025 0.000 2.097 376 K HA -0.164 4.154 4.320 -0.003 0.000 0.206 376 K C 2.181 178.808 176.600 0.045 0.000 1.049 376 K CA 1.393 57.694 56.287 0.023 0.000 0.933 376 K CB -0.070 32.445 32.500 0.025 0.000 0.717 376 K HN 0.294 nan 8.250 nan 0.000 0.442 377 A N 0.824 123.710 122.820 0.110 0.000 1.898 377 A HA -0.051 4.267 4.320 -0.003 0.000 0.216 377 A C 2.233 179.906 177.584 0.147 0.000 1.181 377 A CA 1.713 53.870 52.037 0.200 0.000 0.620 377 A CB -0.634 18.558 19.000 0.321 0.000 0.819 377 A HN 0.442 nan 8.150 nan 0.000 0.442 378 A N -1.462 121.356 122.820 -0.004 0.000 2.119 378 A HA 0.377 4.695 4.320 -0.003 0.000 0.216 378 A C 1.849 179.297 177.584 -0.227 0.000 1.152 378 A CA 1.251 53.007 52.037 -0.469 0.000 0.708 378 A CB -1.095 17.578 19.000 -0.545 0.000 0.805 378 A HN 1.915 nan 8.150 nan 0.000 0.460 379 G N -0.568 108.171 108.800 -0.103 0.000 2.323 379 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.292 379 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.292 379 G C -0.293 174.565 174.900 -0.070 0.000 1.040 379 G CA 0.601 45.660 45.100 -0.070 0.000 0.942 379 G HN 0.703 nan 8.290 nan 0.000 0.506 380 D N -1.016 119.336 120.400 -0.079 0.000 2.861 380 D HA 0.283 4.921 4.640 -0.003 0.000 0.216 380 D C 0.559 176.791 176.300 -0.113 0.000 1.323 380 D CA -0.606 53.357 54.000 -0.062 0.000 0.917 380 D CB 0.914 41.743 40.800 0.048 0.000 1.582 380 D HN -0.123 nan 8.370 nan 0.000 0.576 381 D N 1.827 122.170 120.400 -0.096 0.000 2.265 381 D HA -0.089 4.549 4.640 -0.003 0.000 0.208 381 D C 1.650 177.863 176.300 -0.145 0.000 0.977 381 D CA 0.883 54.833 54.000 -0.083 0.000 0.871 381 D CB 0.249 41.035 40.800 -0.024 0.000 0.925 381 D HN 0.395 nan 8.370 nan 0.000 0.485 382 R N 0.244 120.578 120.500 -0.277 0.000 2.276 382 R HA 0.180 4.519 4.340 -0.003 0.000 0.203 382 R C 1.104 177.160 176.300 -0.407 0.000 1.017 382 R CA 0.444 56.327 56.100 -0.361 0.000 1.010 382 R CB 0.172 30.254 30.300 -0.364 0.000 0.900 382 R HN -0.037 nan 8.270 nan 0.000 0.469 383 A N 1.756 124.087 122.820 -0.816 0.000 3.004 383 A HA 0.077 4.395 4.320 -0.003 0.000 0.252 383 A C 0.263 177.618 177.584 -0.383 0.000 1.802 383 A CA 0.063 51.390 52.037 -1.183 0.000 1.424 383 A CB -0.806 17.606 19.000 -0.980 0.000 1.005 383 A HN 0.217 nan 8.150 nan 0.000 0.631 384 L N 1.430 122.573 121.223 -0.133 0.000 2.376 384 L HA 0.244 4.582 4.340 -0.003 0.000 0.250 384 L C -0.414 176.526 176.870 0.117 0.000 1.335 384 L CA 0.201 55.069 54.840 0.046 0.000 1.214 384 L CB -0.756 41.372 42.059 0.114 0.000 1.395 384 L HN 0.467 nan 8.230 nan 0.000 0.424 385 L N 0.560 121.832 121.223 0.082 0.000 2.333 385 L HA 0.530 4.868 4.340 -0.003 0.000 0.263 385 L C -1.058 175.933 176.870 0.202 0.000 1.014 385 L CA -1.014 53.910 54.840 0.140 0.000 0.820 385 L CB 2.130 44.240 42.059 0.086 0.000 1.352 385 L HN 0.046 nan 8.230 nan 0.000 0.421 386 Y N 0.132 120.463 120.300 0.050 0.000 2.326 386 Y HA 0.323 4.871 4.550 -0.003 0.000 0.329 386 Y C 0.371 176.276 175.900 0.008 0.000 0.973 386 Y CA -0.845 57.278 58.100 0.038 0.000 1.162 386 Y CB 1.925 40.423 38.460 0.064 0.000 1.147 386 Y HN 0.557 nan 8.280 nan 0.000 0.456 387 S N 2.220 117.635 115.700 -0.476 0.000 2.629 387 S HA 0.377 4.845 4.470 -0.003 0.000 0.236 387 S C 0.807 175.039 174.600 -0.613 0.000 1.010 387 S CA 0.004 57.944 58.200 -0.434 0.000 0.981 387 S CB -0.069 62.983 63.200 -0.248 0.000 0.919 387 S HN 0.841 nan 8.310 nan 0.000 0.514 388 G N 1.444 109.476 108.800 -1.280 0.000 2.683 388 G HA2 0.344 4.302 3.960 -0.003 0.000 0.260 388 G HA3 0.344 4.302 3.960 -0.003 0.000 0.260 388 G C 1.076 175.739 174.900 -0.395 0.000 1.238 388 G CA -0.022 44.594 45.100 -0.805 0.000 0.934 388 G HN 0.785 nan 8.290 nan 0.000 0.534 389 V N -2.048 117.860 119.914 -0.010 0.000 2.951 389 V HA 0.245 4.363 4.120 -0.003 0.000 0.255 389 V C 1.595 177.733 176.094 0.073 0.000 1.088 389 V CA 0.768 63.066 62.300 -0.004 0.000 1.109 389 V CB -1.132 30.611 31.823 -0.133 0.000 0.724 389 V HN 0.804 nan 8.190 nan 0.000 0.471 390 G N 0.564 109.520 108.800 0.260 0.000 2.255 390 G HA2 0.419 4.377 3.960 -0.003 0.000 0.267 390 G HA3 0.419 4.377 3.960 -0.003 0.000 0.267 390 G C 1.108 176.157 174.900 0.247 0.000 1.177 390 G CA 0.508 45.747 45.100 0.233 0.000 1.027 390 G HN 1.584 nan 8.290 nan 0.000 0.437 391 G N 0.963 109.845 108.800 0.136 0.000 2.218 391 G HA2 0.359 4.317 3.960 -0.003 0.000 0.216 391 G HA3 0.359 4.317 3.960 -0.003 0.000 0.216 391 G C 0.944 175.899 174.900 0.093 0.000 0.994 391 G CA 0.651 45.839 45.100 0.147 0.000 0.637 391 G HN 2.775 nan 8.290 nan 0.000 0.505 392 G N -1.066 107.758 108.800 0.040 0.000 2.440 392 G HA2 0.385 4.343 3.960 -0.003 0.000 0.684 392 G HA3 0.385 4.343 3.960 -0.003 0.000 0.684 392 G C -0.387 174.483 174.900 -0.049 0.000 1.309 392 G CA 0.319 45.411 45.100 -0.012 0.000 0.931 392 G HN 1.070 nan 8.290 nan 0.000 0.612 393 R N 0.634 121.093 120.500 -0.068 0.000 2.484 393 R HA 0.298 4.636 4.340 -0.003 0.000 0.293 393 R C 0.437 176.669 176.300 -0.113 0.000 1.023 393 R CA -0.118 55.930 56.100 -0.088 0.000 1.037 393 R CB 0.243 30.497 30.300 -0.077 0.000 0.951 393 R HN 0.454 nan 8.270 nan 0.000 0.418 394 R N 3.596 124.012 120.500 -0.141 0.000 2.573 394 R HA 0.368 4.706 4.340 -0.003 0.000 0.272 394 R C -0.287 175.919 176.300 -0.157 0.000 1.009 394 R CA -0.576 55.417 56.100 -0.179 0.000 1.059 394 R CB 1.206 31.383 30.300 -0.205 0.000 1.112 394 R HN 0.598 nan 8.270 nan 0.000 0.517 395 K N 0.912 121.209 120.400 -0.172 0.000 2.281 395 K HA 0.452 4.770 4.320 -0.003 0.000 0.242 395 K C 1.166 177.705 176.600 -0.101 0.000 0.971 395 K CA -0.675 55.540 56.287 -0.120 0.000 0.834 395 K CB 1.945 34.383 32.500 -0.104 0.000 1.181 395 K HN 0.341 nan 8.250 nan 0.000 0.435 396 I N 0.021 120.559 120.570 -0.053 0.000 2.556 396 I HA -0.037 4.131 4.170 -0.003 0.000 0.251 396 I C 0.775 176.924 176.117 0.053 0.000 1.105 396 I CA 0.597 61.889 61.300 -0.013 0.000 1.436 396 I CB 0.417 38.404 38.000 -0.022 0.000 1.139 396 I HN 0.497 nan 8.210 nan 0.000 0.438 397 Q N 0.289 120.123 119.800 0.057 0.000 2.377 397 Q HA 0.373 4.712 4.340 -0.003 0.000 0.271 397 Q C -0.943 175.134 176.000 0.129 0.000 1.077 397 Q CA -0.351 55.525 55.803 0.122 0.000 0.820 397 Q CB 2.720 31.508 28.738 0.084 0.000 1.347 397 Q HN -0.005 nan 8.270 nan 0.000 0.444 398 T N 0.961 115.670 114.554 0.258 0.000 2.893 398 T HA 0.242 4.590 4.350 -0.003 0.000 0.291 398 T C -0.390 174.544 174.700 0.390 0.000 1.028 398 T CA -0.590 61.659 62.100 0.248 0.000 0.995 398 T CB 1.072 70.049 68.868 0.181 0.000 1.051 398 T HN 0.592 nan 8.240 nan 0.000 0.470 399 D N 2.108 122.663 120.400 0.257 0.000 2.347 399 D HA 0.345 4.983 4.640 -0.003 0.000 0.215 399 D C 0.304 176.876 176.300 0.454 0.000 0.976 399 D CA 0.623 54.779 54.000 0.261 0.000 0.884 399 D CB 0.312 41.184 40.800 0.120 0.000 0.915 399 D HN 0.692 nan 8.370 nan 0.000 0.526 400 A N 0.112 123.166 122.820 0.391 0.000 2.512 400 A HA 0.404 4.723 4.320 -0.003 0.000 0.294 400 A C -0.814 176.714 177.584 -0.093 0.000 1.054 400 A CA -0.692 51.451 52.037 0.175 0.000 0.756 400 A CB 0.586 19.649 19.000 0.106 0.000 1.293 400 A HN 0.024 nan 8.150 nan 0.000 0.395 401 I N 3.196 123.503 120.570 -0.438 0.000 2.574 401 I HA 0.050 4.218 4.170 -0.003 0.000 0.291 401 I C 1.385 177.385 176.117 -0.196 0.000 1.131 401 I CA 0.739 61.823 61.300 -0.361 0.000 1.352 401 I CB 0.432 38.122 38.000 -0.516 0.000 1.431 401 I HN 0.764 nan 8.210 nan 0.000 0.543 402 S N 3.335 118.941 115.700 -0.156 0.000 2.549 402 S HA 0.463 4.932 4.470 -0.003 0.000 0.225 402 S C 0.578 175.050 174.600 -0.214 0.000 1.039 402 S CA 0.123 58.236 58.200 -0.145 0.000 0.942 402 S CB 1.025 64.164 63.200 -0.102 0.000 0.881 402 S HN 0.706 nan 8.310 nan 0.000 0.503 403 G N 0.274 108.917 108.800 -0.262 0.000 2.451 403 G HA2 0.397 4.355 3.960 -0.003 0.000 0.292 403 G HA3 0.397 4.355 3.960 -0.003 0.000 0.292 403 G C -0.334 174.342 174.900 -0.372 0.000 1.427 403 G CA -0.420 44.469 45.100 -0.351 0.000 0.792 403 G HN 0.037 nan 8.290 nan 0.000 0.498 404 F N 0.999 120.676 119.950 -0.455 0.000 2.192 404 F HA -0.083 4.442 4.527 -0.003 0.000 0.301 404 F C 2.783 178.241 175.800 -0.571 0.000 1.079 404 F CA 2.754 60.532 58.000 -0.370 0.000 1.303 404 F CB 0.043 38.954 39.000 -0.148 0.000 1.024 404 F HN 0.479 nan 8.300 nan 0.000 0.494 405 T N -3.575 110.689 114.554 -0.483 0.000 3.169 405 T HA 0.007 4.355 4.350 -0.003 0.000 0.250 405 T C 1.123 175.486 174.700 -0.561 0.000 1.111 405 T CA 0.465 62.259 62.100 -0.510 0.000 1.010 405 T CB -0.497 68.236 68.868 -0.224 0.000 0.984 405 T HN 0.108 nan 8.240 nan 0.000 0.537 406 D N 1.724 121.672 120.400 -0.753 0.000 2.352 406 D HA 0.257 4.895 4.640 -0.003 0.000 0.232 406 D C 0.941 176.926 176.300 -0.525 0.000 1.055 406 D CA 0.361 54.039 54.000 -0.536 0.000 0.891 406 D CB 0.093 40.650 40.800 -0.405 0.000 0.897 406 D HN 0.697 nan 8.370 nan 0.000 0.529 407 G N -0.773 107.564 108.800 -0.771 0.000 2.660 407 G HA2 0.473 4.432 3.960 -0.003 0.000 0.290 407 G HA3 0.473 4.432 3.960 -0.003 0.000 0.290 407 G C -1.008 173.729 174.900 -0.271 0.000 1.432 407 G CA -0.820 44.093 45.100 -0.312 0.000 0.807 407 G HN 0.024 nan 8.290 nan 0.000 0.485 408 L N 0.990 122.178 121.223 -0.058 0.000 2.439 408 L HA 0.319 4.657 4.340 -0.003 0.000 0.269 408 L C 0.847 177.720 176.870 0.006 0.000 1.179 408 L CA -0.342 54.466 54.840 -0.054 0.000 0.828 408 L CB 1.084 43.144 42.059 0.002 0.000 1.106 408 L HN 0.404 nan 8.230 nan 0.000 0.467 409 S N 2.629 118.339 115.700 0.016 0.000 2.601 409 S HA 0.484 4.952 4.470 -0.003 0.000 0.271 409 S C -0.100 174.639 174.600 0.231 0.000 1.305 409 S CA -0.449 57.827 58.200 0.127 0.000 1.022 409 S CB 0.929 64.279 63.200 0.249 0.000 0.940 409 S HN 0.313 nan 8.310 nan 0.000 0.525 410 I N 2.462 123.203 120.570 0.286 0.000 2.355 410 I HA 0.237 4.405 4.170 -0.003 0.000 0.288 410 I C 0.314 176.604 176.117 0.289 0.000 0.999 410 I CA -0.526 60.964 61.300 0.317 0.000 1.163 410 I CB 1.485 39.726 38.000 0.401 0.000 1.316 410 I HN 0.468 nan 8.210 nan 0.000 0.454 411 V N 2.331 122.389 119.914 0.240 0.000 3.043 411 V HA 0.217 4.335 4.120 -0.003 0.000 0.357 411 V C 1.435 177.621 176.094 0.153 0.000 1.372 411 V CA -0.309 62.105 62.300 0.190 0.000 1.214 411 V CB -0.034 31.868 31.823 0.132 0.000 1.224 411 V HN 0.837 nan 8.190 nan 0.000 0.507 412 K N 0.728 121.200 120.400 0.119 0.000 2.026 412 K HA -0.083 4.235 4.320 -0.003 0.000 0.208 412 K C 0.274 176.770 176.600 -0.172 0.000 1.048 412 K CA 1.347 57.560 56.287 -0.122 0.000 0.929 412 K CB -0.007 32.224 32.500 -0.448 0.000 0.713 412 K HN 0.619 nan 8.250 nan 0.000 0.439 413 W N 1.850 123.158 121.300 0.013 0.000 2.316 413 W HA 0.282 4.941 4.660 -0.003 0.000 0.311 413 W C -0.464 176.118 176.519 0.105 0.000 1.217 413 W CA -0.487 56.910 57.345 0.086 0.000 1.199 413 W CB 0.906 30.401 29.460 0.058 0.000 1.202 413 W HN 0.084 nan 8.180 nan 0.000 0.528 414 Q N 1.380 121.383 119.800 0.339 0.000 2.389 414 Q HA 0.179 4.518 4.340 -0.003 0.000 0.277 414 Q C -0.489 175.646 176.000 0.224 0.000 1.082 414 Q CA -0.913 55.061 55.803 0.285 0.000 0.810 414 Q CB 2.480 31.401 28.738 0.305 0.000 1.374 414 Q HN 0.553 nan 8.270 nan 0.000 0.422 415 N N 1.626 120.389 118.700 0.106 0.000 2.714 415 N HA 0.171 4.909 4.740 -0.003 0.000 0.298 415 N C -1.558 173.789 175.510 -0.271 0.000 1.298 415 N CA 0.112 53.120 53.050 -0.069 0.000 1.007 415 N CB 0.384 38.778 38.487 -0.156 0.000 1.318 415 N HN 0.406 nan 8.380 nan 0.000 0.516 416 Y N -0.222 120.112 120.300 0.057 0.000 2.442 416 Y HA 0.405 4.953 4.550 -0.003 0.000 0.344 416 Y C 0.051 175.972 175.900 0.034 0.000 0.976 416 Y CA -0.962 57.162 58.100 0.039 0.000 1.040 416 Y CB 1.339 39.818 38.460 0.031 0.000 1.228 416 Y HN -0.075 nan 8.280 nan 0.000 0.451 417 R N 0.420 121.020 120.500 0.167 0.000 2.490 417 R HA 0.184 4.522 4.340 -0.003 0.000 0.278 417 R C 1.108 177.460 176.300 0.087 0.000 1.069 417 R CA 0.285 56.442 56.100 0.095 0.000 1.080 417 R CB 0.972 31.307 30.300 0.058 0.000 1.030 417 R HN 0.895 nan 8.270 nan 0.000 0.491 418 S N 0.444 116.173 115.700 0.048 0.000 2.447 418 S HA -0.137 4.331 4.470 -0.003 0.000 0.233 418 S C 1.025 175.638 174.600 0.021 0.000 1.006 418 S CA 1.300 59.517 58.200 0.030 0.000 0.957 418 S CB -0.102 63.102 63.200 0.006 0.000 0.773 418 S HN 0.768 nan 8.310 nan 0.000 0.507 419 D N 0.071 120.483 120.400 0.020 0.000 2.328 419 D HA 0.273 4.911 4.640 -0.003 0.000 0.221 419 D C 1.441 177.755 176.300 0.023 0.000 1.072 419 D CA 0.478 54.486 54.000 0.014 0.000 0.850 419 D CB -0.670 40.132 40.800 0.003 0.000 0.922 419 D HN 0.519 nan 8.370 nan 0.000 0.516 420 G N 0.237 109.062 108.800 0.042 0.000 2.189 420 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.267 420 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.267 420 G C 0.328 175.260 174.900 0.053 0.000 0.975 420 G CA 0.521 45.652 45.100 0.052 0.000 0.644 420 G HN 0.494 nan 8.290 nan 0.000 0.537 421 K N 0.977 121.401 120.400 0.040 0.000 2.219 421 K HA 0.415 4.734 4.320 -0.003 0.000 0.258 421 K C -2.221 174.402 176.600 0.038 0.000 1.008 421 K CA -1.506 54.800 56.287 0.031 0.000 0.928 421 K CB 0.383 32.893 32.500 0.018 0.000 0.983 421 K HN 0.050 nan 8.250 nan 0.000 0.484 422 P HA -0.041 nan 4.420 nan 0.000 0.269 422 P C -0.729 176.576 177.300 0.009 0.000 1.209 422 P CA -0.405 62.706 63.100 0.018 0.000 0.776 422 P CB 0.556 32.262 31.700 0.010 0.000 0.876 423 V N -0.242 119.668 119.914 -0.007 0.000 2.997 423 V HA 0.281 4.399 4.120 -0.003 0.000 0.311 423 V C 1.555 177.656 176.094 0.011 0.000 1.066 423 V CA 0.261 62.559 62.300 -0.004 0.000 1.039 423 V CB 0.834 32.636 31.823 -0.035 0.000 1.081 423 V HN 0.642 nan 8.190 nan 0.000 0.467 424 S N -0.224 115.497 115.700 0.036 0.000 2.399 424 S HA -0.120 4.349 4.470 -0.003 0.000 0.231 424 S C 0.787 175.452 174.600 0.108 0.000 1.022 424 S CA 1.145 59.380 58.200 0.058 0.000 0.983 424 S CB -0.575 62.662 63.200 0.062 0.000 0.803 424 S HN 1.040 nan 8.310 nan 0.000 0.480 425 H N -1.204 117.874 119.070 0.012 0.000 2.928 425 H HA 0.647 5.201 4.556 -0.003 0.000 0.371 425 H C 0.533 175.870 175.328 0.015 0.000 1.186 425 H CA 0.032 56.102 56.048 0.037 0.000 1.134 425 H CB 2.004 31.824 29.762 0.096 0.000 1.824 425 H HN 0.125 nan 8.280 nan 0.000 0.554 426 A N 1.895 124.538 122.820 -0.295 0.000 2.072 426 A HA 0.020 4.338 4.320 -0.003 0.000 0.216 426 A C 1.385 179.009 177.584 0.067 0.000 1.156 426 A CA 1.447 53.415 52.037 -0.115 0.000 0.701 426 A CB 0.034 18.919 19.000 -0.192 0.000 0.816 426 A HN 0.677 nan 8.150 nan 0.000 0.458 427 T N -2.040 112.762 114.554 0.413 0.000 3.056 427 T HA 0.242 4.590 4.350 -0.003 0.000 0.243 427 T C -0.156 174.525 174.700 -0.031 0.000 0.995 427 T CA 0.223 62.414 62.100 0.152 0.000 1.091 427 T CB -0.109 68.809 68.868 0.084 0.000 0.990 427 T HN 0.299 nan 8.240 nan 0.000 0.464 428 Y N 2.986 123.351 120.300 0.109 0.000 2.308 428 Y HA 0.412 4.960 4.550 -0.003 0.000 0.329 428 Y C -2.279 173.612 175.900 -0.015 0.000 1.111 428 Y CA -2.922 55.151 58.100 -0.046 0.000 1.179 428 Y CB 0.593 38.932 38.460 -0.202 0.000 1.201 428 Y HN 0.024 nan 8.280 nan 0.000 0.483 429 P HA 0.094 nan 4.420 nan 0.000 0.276 429 P C -0.516 176.819 177.300 0.059 0.000 1.244 429 P CA -0.221 62.910 63.100 0.051 0.000 0.801 429 P CB 1.720 33.432 31.700 0.020 0.000 1.006 430 D N -0.945 119.485 120.400 0.049 0.000 2.327 430 D HA -0.006 4.632 4.640 -0.003 0.000 0.205 430 D C 0.204 176.540 176.300 0.061 0.000 0.989 430 D CA 0.851 54.879 54.000 0.046 0.000 0.873 430 D CB -0.594 40.229 40.800 0.039 0.000 0.955 430 D HN 0.322 nan 8.370 nan 0.000 0.515 431 T N 2.506 117.110 114.554 0.084 0.000 2.765 431 T HA -0.035 4.313 4.350 -0.003 0.000 0.275 431 T C 0.070 174.853 174.700 0.138 0.000 1.007 431 T CA 0.231 62.413 62.100 0.137 0.000 1.175 431 T CB 0.402 69.400 68.868 0.217 0.000 0.993 431 T HN -0.058 nan 8.240 nan 0.000 0.510 432 D N 1.806 122.299 120.400 0.156 0.000 2.329 432 D HA 0.352 4.991 4.640 -0.003 0.000 0.246 432 D C 0.444 176.881 176.300 0.228 0.000 1.111 432 D CA -0.472 53.616 54.000 0.147 0.000 0.941 432 D CB 0.749 41.654 40.800 0.175 0.000 1.169 432 D HN 0.419 nan 8.370 nan 0.000 0.441 433 I N 3.151 123.816 120.570 0.159 0.000 2.297 433 I HA 0.168 4.337 4.170 -0.003 0.000 0.291 433 I C -1.948 174.344 176.117 0.293 0.000 1.033 433 I CA -1.770 59.682 61.300 0.253 0.000 1.253 433 I CB 1.423 39.349 38.000 -0.123 0.000 1.396 433 I HN 0.018 nan 8.210 nan 0.000 0.476 434 P HA 0.033 nan 4.420 nan 0.000 0.237 434 P C 0.821 178.372 177.300 0.419 0.000 1.788 434 P CA -0.259 63.013 63.100 0.287 0.000 1.061 434 P CB 0.719 32.500 31.700 0.135 0.000 1.967 435 L N 2.286 123.762 121.223 0.422 0.000 2.051 435 L HA -0.078 4.260 4.340 -0.003 0.000 0.214 435 L C 0.458 177.783 176.870 0.759 0.000 1.076 435 L CA 2.027 57.212 54.840 0.575 0.000 0.758 435 L CB -0.608 41.732 42.059 0.468 0.000 0.890 435 L HN 0.050 nan 8.230 nan 0.000 0.433 436 F N 0.218 120.310 119.950 0.236 0.000 2.426 436 F HA 0.535 5.060 4.527 -0.003 0.000 0.348 436 F C 0.221 176.112 175.800 0.152 0.000 1.124 436 F CA -0.963 57.143 58.000 0.177 0.000 1.008 436 F CB 0.980 40.040 39.000 0.100 0.000 1.139 436 F HN -0.130 nan 8.300 nan 0.000 0.452 437 R N 3.188 123.893 120.500 0.343 0.000 2.686 437 R HA 0.344 4.682 4.340 -0.003 0.000 0.286 437 R C 0.725 177.159 176.300 0.222 0.000 0.969 437 R CA -1.017 55.243 56.100 0.266 0.000 0.898 437 R CB 2.510 33.002 30.300 0.320 0.000 1.183 437 R HN 0.586 nan 8.270 nan 0.000 0.456 438 L N 3.103 124.414 121.223 0.147 0.000 2.081 438 L HA -0.213 4.125 4.340 -0.003 0.000 0.212 438 L C 2.063 179.089 176.870 0.260 0.000 1.080 438 L CA 2.486 57.419 54.840 0.155 0.000 0.754 438 L CB -0.522 41.658 42.059 0.203 0.000 0.893 438 L HN 0.916 nan 8.230 nan 0.000 0.433 439 A N -0.731 122.287 122.820 0.330 0.000 1.997 439 A HA -0.339 3.979 4.320 -0.003 0.000 0.221 439 A C 2.307 180.173 177.584 0.471 0.000 1.172 439 A CA 1.994 54.265 52.037 0.390 0.000 0.645 439 A CB -0.822 18.291 19.000 0.189 0.000 0.813 439 A HN 0.706 nan 8.150 nan 0.000 0.454 440 E N -0.126 120.415 120.200 0.568 0.000 2.118 440 E HA -0.151 4.197 4.350 -0.003 0.000 0.195 440 E C 2.090 178.786 176.600 0.162 0.000 0.992 440 E CA 1.159 57.747 56.400 0.315 0.000 0.804 440 E CB -0.305 29.441 29.700 0.076 0.000 0.741 440 E HN 0.572 nan 8.360 nan 0.000 0.458 441 A N 0.113 122.998 122.820 0.108 0.000 1.902 441 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 441 A C 1.893 179.461 177.584 -0.027 0.000 1.181 441 A CA 1.503 53.544 52.037 0.007 0.000 0.623 441 A CB -0.933 18.010 19.000 -0.094 0.000 0.818 441 A HN 0.434 nan 8.150 nan 0.000 0.443 442 Y N -0.323 120.019 120.300 0.069 0.000 2.181 442 Y HA -0.115 4.434 4.550 -0.003 0.000 0.288 442 Y C 2.248 178.129 175.900 -0.032 0.000 1.146 442 Y CA 1.499 59.615 58.100 0.027 0.000 1.164 442 Y CB -0.468 38.004 38.460 0.020 0.000 0.982 442 Y HN 0.192 nan 8.280 nan 0.000 0.515 443 L N -1.121 120.113 121.223 0.019 0.000 2.093 443 L HA -0.223 4.115 4.340 -0.003 0.000 0.208 443 L C 2.278 179.112 176.870 -0.061 0.000 1.085 443 L CA 1.610 56.268 54.840 -0.303 0.000 0.755 443 L CB -0.603 40.819 42.059 -1.061 0.000 0.904 443 L HN 0.232 nan 8.230 nan 0.000 0.435 444 T N -1.135 113.502 114.554 0.139 0.000 2.708 444 T HA -0.236 4.113 4.350 -0.003 0.000 0.266 444 T C 1.991 176.832 174.700 0.235 0.000 1.037 444 T CA 1.287 63.588 62.100 0.336 0.000 1.146 444 T CB -0.162 68.883 68.868 0.295 0.000 0.865 444 T HN 0.241 nan 8.240 nan 0.000 0.435 445 R N 0.683 121.272 120.500 0.148 0.000 2.092 445 R HA 0.026 4.364 4.340 -0.003 0.000 0.231 445 R C 2.589 178.967 176.300 0.130 0.000 1.119 445 R CA 1.184 57.358 56.100 0.123 0.000 0.970 445 R CB -0.375 29.965 30.300 0.065 0.000 0.864 445 R HN 0.364 nan 8.270 nan 0.000 0.440 446 A N 0.800 123.694 122.820 0.124 0.000 1.902 446 A HA -0.233 4.085 4.320 -0.003 0.000 0.217 446 A C 2.007 179.682 177.584 0.152 0.000 1.181 446 A CA 1.733 53.837 52.037 0.111 0.000 0.623 446 A CB -0.547 18.486 19.000 0.055 0.000 0.818 446 A HN 0.576 nan 8.150 nan 0.000 0.443 447 E N -0.255 120.062 120.200 0.196 0.000 2.072 447 E HA -0.059 4.289 4.350 -0.003 0.000 0.191 447 E C 2.156 178.833 176.600 0.127 0.000 0.985 447 E CA 0.936 57.481 56.400 0.241 0.000 0.801 447 E CB -0.274 29.660 29.700 0.389 0.000 0.750 447 E HN 0.505 nan 8.360 nan 0.000 0.452 448 A N 1.310 124.218 122.820 0.147 0.000 1.883 448 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 448 A C 2.198 179.802 177.584 0.033 0.000 1.186 448 A CA 1.495 53.600 52.037 0.113 0.000 0.624 448 A CB -0.718 18.429 19.000 0.246 0.000 0.822 448 A HN 0.361 nan 8.150 nan 0.000 0.444 449 I N -1.848 118.771 120.570 0.082 0.000 2.179 449 I HA -0.239 3.929 4.170 -0.003 0.000 0.242 449 I C 2.380 178.523 176.117 0.044 0.000 1.088 449 I CA 1.734 63.071 61.300 0.062 0.000 1.357 449 I CB -0.393 37.657 38.000 0.083 0.000 1.051 449 I HN 0.478 nan 8.210 nan 0.000 0.409 450 F N 2.307 122.227 119.950 -0.051 0.000 2.046 450 F HA -0.252 4.273 4.527 -0.003 0.000 0.297 450 F C 2.704 178.429 175.800 -0.126 0.000 1.123 450 F CA 1.682 59.642 58.000 -0.066 0.000 1.199 450 F CB -0.403 38.569 39.000 -0.046 0.000 0.972 450 F HN -0.098 nan 8.300 nan 0.000 0.474 451 R N 0.510 120.774 120.500 -0.393 0.000 2.139 451 R HA -0.189 4.150 4.340 -0.003 0.000 0.243 451 R C 1.982 178.033 176.300 -0.416 0.000 1.145 451 R CA 1.746 57.486 56.100 -0.600 0.000 0.976 451 R CB -1.174 28.542 30.300 -0.973 0.000 0.866 451 R HN 0.564 nan 8.270 nan 0.000 0.449 452 Q N -0.686 118.962 119.800 -0.253 0.000 2.482 452 Q HA 0.089 4.427 4.340 -0.003 0.000 0.209 452 Q C 0.761 176.676 176.000 -0.141 0.000 0.961 452 Q CA 0.583 56.311 55.803 -0.125 0.000 0.945 452 Q CB 0.485 29.204 28.738 -0.033 0.000 1.012 452 Q HN 0.591 nan 8.270 nan 0.000 0.515 453 G N 0.094 108.758 108.800 -0.227 0.000 2.159 453 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.227 453 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.227 453 G C 0.339 175.182 174.900 -0.095 0.000 0.986 453 G CA -0.336 44.652 45.100 -0.187 0.000 0.651 453 G HN 0.531 nan 8.290 nan 0.000 0.523 454 G N -0.515 108.250 108.800 -0.058 0.000 2.525 454 G HA2 0.502 4.460 3.960 -0.003 0.000 0.287 454 G HA3 0.502 4.460 3.960 -0.003 0.000 0.287 454 G C -0.536 174.392 174.900 0.048 0.000 1.350 454 G CA 0.324 45.423 45.100 -0.000 0.000 1.039 454 G HN 0.468 nan 8.290 nan 0.000 0.513 455 D N -1.117 119.317 120.400 0.056 0.000 2.412 455 D HA 0.497 5.135 4.640 -0.003 0.000 0.224 455 D C 0.727 177.076 176.300 0.081 0.000 1.093 455 D CA -0.234 53.812 54.000 0.076 0.000 0.850 455 D CB 1.120 41.949 40.800 0.049 0.000 1.046 455 D HN 0.343 nan 8.370 nan 0.000 0.507 456 A N 2.927 125.813 122.820 0.110 0.000 2.307 456 A HA 0.066 4.385 4.320 -0.003 0.000 0.218 456 A C 1.879 179.492 177.584 0.049 0.000 1.228 456 A CA 0.531 52.623 52.037 0.091 0.000 0.857 456 A CB -0.592 18.482 19.000 0.123 0.000 0.897 456 A HN 0.655 nan 8.150 nan 0.000 0.495 457 T N -2.857 111.719 114.554 0.036 0.000 2.803 457 T HA -0.102 4.246 4.350 -0.003 0.000 0.269 457 T C 1.875 176.578 174.700 0.004 0.000 1.052 457 T CA 1.680 63.786 62.100 0.009 0.000 1.136 457 T CB -0.677 68.195 68.868 0.008 0.000 0.864 457 T HN 0.363 nan 8.240 nan 0.000 0.467 458 G N 1.372 110.186 108.800 0.022 0.000 2.418 458 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.217 458 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.217 458 G C 1.404 176.319 174.900 0.026 0.000 1.158 458 G CA 0.876 45.989 45.100 0.022 0.000 0.771 458 G HN 0.451 nan 8.290 nan 0.000 0.545 459 D N 0.525 120.964 120.400 0.066 0.000 2.123 459 D HA -0.048 4.590 4.640 -0.003 0.000 0.200 459 D C 2.596 178.903 176.300 0.011 0.000 0.976 459 D CA 0.230 54.302 54.000 0.119 0.000 0.831 459 D CB -0.028 40.889 40.800 0.194 0.000 0.974 459 D HN 0.144 nan 8.370 nan 0.000 0.469 460 I N 1.343 121.905 120.570 -0.014 0.000 2.179 460 I HA -0.239 3.929 4.170 -0.003 0.000 0.242 460 I C 2.116 178.180 176.117 -0.088 0.000 1.088 460 I CA 1.030 62.293 61.300 -0.063 0.000 1.357 460 I CB -1.149 36.812 38.000 -0.066 0.000 1.051 460 I HN 0.002 nan 8.210 nan 0.000 0.409 461 N N 0.987 119.642 118.700 -0.074 0.000 2.205 461 N HA -0.248 4.490 4.740 -0.003 0.000 0.186 461 N C 1.755 177.194 175.510 -0.118 0.000 1.015 461 N CA 1.290 54.291 53.050 -0.081 0.000 0.862 461 N CB -0.008 38.446 38.487 -0.056 0.000 0.986 461 N HN 0.165 nan 8.380 nan 0.000 0.429 462 E N 0.085 120.181 120.200 -0.174 0.000 2.085 462 E HA -0.083 4.265 4.350 -0.003 0.000 0.194 462 E C 1.830 178.260 176.600 -0.283 0.000 0.994 462 E CA 1.067 57.293 56.400 -0.290 0.000 0.801 462 E CB -0.232 29.120 29.700 -0.581 0.000 0.743 462 E HN 0.450 nan 8.360 nan 0.000 0.453 463 L N -0.445 120.631 121.223 -0.244 0.000 2.095 463 L HA -0.027 4.311 4.340 -0.003 0.000 0.204 463 L C 2.483 179.285 176.870 -0.113 0.000 1.080 463 L CA 0.990 55.734 54.840 -0.161 0.000 0.759 463 L CB -0.283 41.705 42.059 -0.118 0.000 0.914 463 L HN 0.037 nan 8.230 nan 0.000 0.439 464 R N 0.038 120.472 120.500 -0.110 0.000 2.148 464 R HA -0.131 4.207 4.340 -0.003 0.000 0.223 464 R C 2.212 178.466 176.300 -0.076 0.000 1.088 464 R CA 0.747 56.793 56.100 -0.090 0.000 0.985 464 R CB -0.101 30.147 30.300 -0.086 0.000 0.880 464 R HN 0.278 nan 8.270 nan 0.000 0.451 465 K N 0.907 121.258 120.400 -0.082 0.000 2.062 465 K HA -0.089 4.229 4.320 -0.003 0.000 0.205 465 K C 2.222 178.790 176.600 -0.054 0.000 1.051 465 K CA 0.683 56.931 56.287 -0.065 0.000 0.941 465 K CB 0.080 32.537 32.500 -0.071 0.000 0.719 465 K HN -0.069 nan 8.250 nan 0.000 0.440 466 R N 0.819 121.282 120.500 -0.061 0.000 2.096 466 R HA -0.063 4.275 4.340 -0.003 0.000 0.235 466 R C 1.409 177.705 176.300 -0.006 0.000 1.127 466 R CA 1.597 57.680 56.100 -0.028 0.000 0.968 466 R CB -0.333 29.953 30.300 -0.022 0.000 0.861 466 R HN 0.228 nan 8.270 nan 0.000 0.440 467 A N 1.044 123.844 122.820 -0.034 0.000 2.276 467 A HA 0.066 4.384 4.320 -0.003 0.000 0.212 467 A C 0.023 177.581 177.584 -0.044 0.000 1.230 467 A CA 0.029 52.035 52.037 -0.052 0.000 0.844 467 A CB -0.255 18.673 19.000 -0.120 0.000 0.860 467 A HN 0.533 nan 8.150 nan 0.000 0.486 468 N N -0.834 117.846 118.700 -0.034 0.000 2.727 468 N HA -0.160 4.578 4.740 -0.003 0.000 0.249 468 N C -0.333 175.155 175.510 -0.038 0.000 1.048 468 N CA 0.971 54.003 53.050 -0.030 0.000 0.714 468 N CB -2.249 36.226 38.487 -0.020 0.000 0.959 468 N HN 0.534 nan 8.380 nan 0.000 0.544 469 C N 0.272 119.545 119.300 -0.046 0.000 2.644 469 C HA 0.194 4.652 4.460 -0.003 0.000 0.417 469 C C 2.414 177.378 174.990 -0.044 0.000 1.304 469 C CA 0.151 59.139 59.018 -0.049 0.000 2.035 469 C CB 0.641 28.346 27.740 -0.058 0.000 2.673 469 C HN 0.598 nan 8.230 nan 0.000 0.602 470 T N -0.488 114.040 114.554 -0.044 0.000 3.057 470 T HA 0.006 4.354 4.350 -0.003 0.000 0.254 470 T C 0.706 175.382 174.700 -0.039 0.000 1.094 470 T CA 0.299 62.377 62.100 -0.037 0.000 1.088 470 T CB 0.106 68.954 68.868 -0.033 0.000 0.934 470 T HN 0.719 nan 8.240 nan 0.000 0.497 471 R N 1.559 122.029 120.500 -0.049 0.000 2.246 471 R HA 0.355 4.694 4.340 -0.003 0.000 0.332 471 R C -0.819 175.449 176.300 -0.054 0.000 0.974 471 R CA -0.696 55.373 56.100 -0.051 0.000 0.837 471 R CB 0.432 30.695 30.300 -0.062 0.000 1.145 471 R HN -0.045 nan 8.270 nan 0.000 0.467 472 K N 2.910 123.283 120.400 -0.045 0.000 2.144 472 K HA 0.220 4.538 4.320 -0.003 0.000 0.270 472 K C -0.549 176.022 176.600 -0.048 0.000 1.005 472 K CA -0.677 55.582 56.287 -0.046 0.000 0.932 472 K CB 1.944 34.422 32.500 -0.037 0.000 1.021 472 K HN 0.330 nan 8.250 nan 0.000 0.462 473 V N 4.580 124.463 119.914 -0.053 0.000 2.353 473 V HA 0.019 4.137 4.120 -0.003 0.000 0.264 473 V C 1.426 177.497 176.094 -0.038 0.000 1.049 473 V CA -0.132 62.136 62.300 -0.054 0.000 0.896 473 V CB 1.072 32.853 31.823 -0.069 0.000 1.025 473 V HN 0.582 nan 8.190 nan 0.000 0.475 474 Q N 2.491 122.272 119.800 -0.030 0.000 2.033 474 Q HA 0.037 4.375 4.340 -0.003 0.000 0.196 474 Q C 0.659 176.653 176.000 -0.010 0.000 0.970 474 Q CA 1.117 56.910 55.803 -0.017 0.000 0.828 474 Q CB 0.304 29.034 28.738 -0.013 0.000 0.895 474 Q HN 0.716 nan 8.270 nan 0.000 0.440 475 T N 0.997 115.544 114.554 -0.012 0.000 2.815 475 T HA 0.396 4.745 4.350 -0.003 0.000 0.289 475 T C -0.477 174.209 174.700 -0.023 0.000 1.000 475 T CA -0.402 61.699 62.100 0.002 0.000 0.958 475 T CB 2.159 71.036 68.868 0.015 0.000 0.944 475 T HN -0.191 nan 8.240 nan 0.000 0.442 476 V N 4.807 124.706 119.914 -0.026 0.000 2.637 476 V HA 0.466 4.584 4.120 -0.003 0.000 0.296 476 V C 0.975 176.939 176.094 -0.218 0.000 1.046 476 V CA -0.054 62.165 62.300 -0.134 0.000 1.066 476 V CB 0.757 32.499 31.823 -0.135 0.000 0.968 476 V HN 1.095 nan 8.190 nan 0.000 0.483 477 T N 0.063 114.412 114.554 -0.343 0.000 2.883 477 T HA 0.401 4.750 4.350 -0.003 0.000 0.296 477 T C 0.707 175.134 174.700 -0.455 0.000 1.117 477 T CA -0.362 61.553 62.100 -0.309 0.000 1.006 477 T CB 1.910 70.728 68.868 -0.084 0.000 1.191 477 T HN 0.633 nan 8.240 nan 0.000 0.508 478 E N 0.165 120.229 120.200 -0.226 0.000 2.058 478 E HA -0.265 4.083 4.350 -0.003 0.000 0.194 478 E C 1.833 178.481 176.600 0.080 0.000 0.997 478 E CA 1.597 58.004 56.400 0.011 0.000 0.801 478 E CB -0.091 29.747 29.700 0.230 0.000 0.746 478 E HN 0.638 nan 8.360 nan 0.000 0.450 479 Q N 0.509 120.311 119.800 0.002 0.000 2.096 479 Q HA -0.203 4.135 4.340 -0.003 0.000 0.204 479 Q C 1.902 177.836 176.000 -0.110 0.000 0.982 479 Q CA 1.861 57.626 55.803 -0.063 0.000 0.850 479 Q CB -0.212 28.483 28.738 -0.072 0.000 0.901 479 Q HN 0.229 nan 8.270 nan 0.000 0.422 480 E N -0.213 119.916 120.200 -0.117 0.000 2.077 480 E HA -0.119 4.229 4.350 -0.003 0.000 0.193 480 E C 1.684 178.212 176.600 -0.120 0.000 0.989 480 E CA 0.877 57.198 56.400 -0.132 0.000 0.800 480 E CB -0.239 29.377 29.700 -0.140 0.000 0.746 480 E HN 0.336 nan 8.360 nan 0.000 0.452 481 L N -0.247 120.923 121.223 -0.089 0.000 1.994 481 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 481 L C 2.427 179.348 176.870 0.086 0.000 1.071 481 L CA 1.097 55.954 54.840 0.029 0.000 0.745 481 L CB -0.417 41.755 42.059 0.189 0.000 0.892 481 L HN 0.253 nan 8.230 nan 0.000 0.431 482 I N 0.100 120.604 120.570 -0.110 0.000 2.361 482 I HA -0.283 3.885 4.170 -0.003 0.000 0.251 482 I C 1.774 177.791 176.117 -0.165 0.000 1.133 482 I CA 1.604 62.645 61.300 -0.432 0.000 1.413 482 I CB -0.349 37.134 38.000 -0.862 0.000 1.073 482 I HN 0.204 nan 8.210 nan 0.000 0.424 483 D N -0.089 120.211 120.400 -0.166 0.000 2.224 483 D HA -0.165 4.473 4.640 -0.003 0.000 0.205 483 D C 2.065 178.282 176.300 -0.138 0.000 0.965 483 D CA 0.787 54.685 54.000 -0.170 0.000 0.852 483 D CB 0.000 40.680 40.800 -0.200 0.000 0.947 483 D HN 0.379 nan 8.370 nan 0.000 0.494 484 E N -0.658 119.481 120.200 -0.102 0.000 2.112 484 E HA -0.086 4.262 4.350 -0.003 0.000 0.190 484 E C 1.723 178.318 176.600 -0.007 0.000 0.979 484 E CA 0.762 57.094 56.400 -0.114 0.000 0.814 484 E CB -0.292 29.312 29.700 -0.160 0.000 0.762 484 E HN 0.346 nan 8.360 nan 0.000 0.460 485 W N 0.538 121.851 121.300 0.022 0.000 2.363 485 W HA -0.111 4.548 4.660 -0.002 0.000 0.296 485 W C 2.333 178.958 176.519 0.177 0.000 1.212 485 W CA 1.382 58.813 57.345 0.144 0.000 1.260 485 W CB -0.280 29.202 29.460 0.037 0.000 1.131 485 W HN 0.177 nan 8.180 nan 0.000 0.530 486 A N 0.422 123.403 122.820 0.268 0.000 1.855 486 A HA -0.172 4.147 4.320 -0.003 0.000 0.215 486 A C 1.943 179.652 177.584 0.209 0.000 1.191 486 A CA 1.578 53.729 52.037 0.190 0.000 0.613 486 A CB -0.771 18.233 19.000 0.007 0.000 0.829 486 A HN 0.255 nan 8.150 nan 0.000 0.442 487 R N -0.875 119.610 120.500 -0.025 0.000 2.096 487 R HA -0.153 4.185 4.340 -0.003 0.000 0.235 487 R C 2.199 178.638 176.300 0.232 0.000 1.127 487 R CA 1.602 57.647 56.100 -0.092 0.000 0.968 487 R CB -0.157 29.888 30.300 -0.425 0.000 0.861 487 R HN 0.636 nan 8.270 nan 0.000 0.440 488 E N -0.195 120.101 120.200 0.161 0.000 2.086 488 E HA -0.052 4.296 4.350 -0.003 0.000 0.190 488 E C 0.560 177.144 176.600 -0.027 0.000 0.975 488 E CA 1.083 57.509 56.400 0.044 0.000 0.813 488 E CB 0.184 29.842 29.700 -0.071 0.000 0.768 488 E HN 0.218 nan 8.360 nan 0.000 0.457 489 F N -0.077 120.091 119.950 0.364 0.000 2.683 489 F HA 0.216 4.741 4.527 -0.003 0.000 0.306 489 F C -0.309 175.664 175.800 0.288 0.000 1.102 489 F CA -0.880 57.322 58.000 0.337 0.000 1.244 489 F CB -0.121 39.123 39.000 0.406 0.000 1.029 489 F HN -0.061 nan 8.300 nan 0.000 0.545 490 Y N -0.565 119.938 120.300 0.338 0.000 2.702 490 Y HA 0.218 4.766 4.550 -0.003 0.000 0.336 490 Y C 0.888 176.991 175.900 0.339 0.000 1.235 490 Y CA -1.330 56.940 58.100 0.283 0.000 1.492 490 Y CB 0.180 38.778 38.460 0.229 0.000 1.308 490 Y HN 0.161 nan 8.280 nan 0.000 0.589 491 L N 1.896 123.374 121.223 0.424 0.000 3.865 491 L HA -0.280 4.058 4.340 -0.003 0.000 0.408 491 L C 0.151 177.514 176.870 0.821 0.000 1.209 491 L CA 1.112 56.309 54.840 0.595 0.000 0.940 491 L CB -1.215 41.232 42.059 0.648 0.000 1.971 491 L HN 0.913 nan 8.230 nan 0.000 0.899 492 E N -0.622 119.949 120.200 0.618 0.000 2.660 492 E HA 0.261 4.609 4.350 -0.003 0.000 0.216 492 E C 1.324 178.259 176.600 0.559 0.000 0.986 492 E CA 0.470 57.332 56.400 0.769 0.000 1.037 492 E CB 0.872 31.019 29.700 0.745 0.000 1.041 492 E HN 0.574 nan 8.360 nan 0.000 0.480 493 G N 3.038 111.957 108.800 0.198 0.000 2.176 493 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.252 493 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.252 493 G C 0.766 175.699 174.900 0.055 0.000 1.024 493 G CA 0.900 45.962 45.100 -0.063 0.000 0.755 493 G HN 0.430 nan 8.290 nan 0.000 0.507 494 R N -1.702 118.845 120.500 0.078 0.000 2.517 494 R HA 0.420 4.759 4.340 -0.003 0.000 0.265 494 R C 1.869 178.159 176.300 -0.017 0.000 0.921 494 R CA 0.442 56.582 56.100 0.067 0.000 1.054 494 R CB -0.085 30.247 30.300 0.053 0.000 1.340 494 R HN 0.106 nan 8.270 nan 0.000 0.551 495 R N 2.575 123.067 120.500 -0.014 0.000 2.136 495 R HA -0.153 4.185 4.340 -0.003 0.000 0.242 495 R C 2.183 178.423 176.300 -0.099 0.000 1.131 495 R CA 2.526 58.600 56.100 -0.042 0.000 0.937 495 R CB -0.638 29.643 30.300 -0.031 0.000 0.863 495 R HN 0.371 nan 8.270 nan 0.000 0.435 496 R N -0.445 119.973 120.500 -0.136 0.000 2.094 496 R HA -0.175 4.163 4.340 -0.003 0.000 0.239 496 R C 2.330 178.477 176.300 -0.255 0.000 1.137 496 R CA 2.204 58.131 56.100 -0.289 0.000 0.943 496 R CB -0.794 29.268 30.300 -0.397 0.000 0.850 496 R HN 0.371 nan 8.270 nan 0.000 0.433 497 S N 0.358 115.970 115.700 -0.146 0.000 2.365 497 S HA -0.180 4.288 4.470 -0.003 0.000 0.225 497 S C 1.400 175.971 174.600 -0.050 0.000 1.039 497 S CA 1.908 60.075 58.200 -0.056 0.000 1.033 497 S CB -0.357 62.885 63.200 0.069 0.000 0.887 497 S HN 0.452 nan 8.310 nan 0.000 0.447 498 D N 1.055 121.372 120.400 -0.138 0.000 2.117 498 D HA -0.040 4.598 4.640 -0.003 0.000 0.198 498 D C 2.074 178.396 176.300 0.038 0.000 0.982 498 D CA 0.970 54.863 54.000 -0.178 0.000 0.828 498 D CB -0.464 40.022 40.800 -0.523 0.000 0.967 498 D HN 0.395 nan 8.370 nan 0.000 0.464 499 L N 0.688 121.918 121.223 0.011 0.000 2.042 499 L HA -0.175 4.163 4.340 -0.003 0.000 0.210 499 L C 2.648 179.697 176.870 0.298 0.000 1.076 499 L CA 0.737 55.682 54.840 0.175 0.000 0.749 499 L CB -0.459 41.759 42.059 0.266 0.000 0.893 499 L HN -0.065 nan 8.230 nan 0.000 0.432 500 V N -0.176 119.856 119.914 0.197 0.000 2.287 500 V HA -0.329 3.789 4.120 -0.003 0.000 0.248 500 V C 2.663 178.880 176.094 0.206 0.000 1.053 500 V CA 2.085 64.513 62.300 0.214 0.000 1.027 500 V CB -0.697 31.186 31.823 0.099 0.000 0.646 500 V HN 0.467 nan 8.190 nan 0.000 0.447 501 R N -0.571 120.037 120.500 0.179 0.000 2.105 501 R HA -0.185 4.154 4.340 -0.003 0.000 0.239 501 R C 1.955 178.352 176.300 0.162 0.000 1.135 501 R CA 1.949 58.129 56.100 0.134 0.000 0.967 501 R CB -0.272 30.088 30.300 0.100 0.000 0.861 501 R HN 0.454 nan 8.270 nan 0.000 0.442 502 F N 0.146 120.149 119.950 0.088 0.000 2.811 502 F HA 0.257 4.782 4.527 -0.003 0.000 0.301 502 F C 1.500 177.384 175.800 0.141 0.000 1.151 502 F CA 0.861 58.932 58.000 0.118 0.000 1.412 502 F CB 0.303 39.376 39.000 0.121 0.000 1.113 502 F HN 0.319 nan 8.300 nan 0.000 0.579 503 G N 0.544 109.523 108.800 0.298 0.000 2.221 503 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.265 503 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.265 503 G C 0.825 175.889 174.900 0.273 0.000 1.041 503 G CA 0.644 45.887 45.100 0.239 0.000 0.807 503 G HN 0.428 nan 8.290 nan 0.000 0.502 504 M N -1.552 118.266 119.600 0.363 0.000 2.292 504 M HA 0.340 4.818 4.480 -0.003 0.000 0.286 504 M C 1.745 178.334 176.300 0.481 0.000 1.002 504 M CA -0.247 55.303 55.300 0.416 0.000 1.029 504 M CB 0.224 33.137 32.600 0.522 0.000 1.537 504 M HN 0.191 nan 8.290 nan 0.000 0.543 505 F N 1.757 121.882 119.950 0.291 0.000 2.146 505 F HA -0.141 4.384 4.527 -0.004 0.000 0.298 505 F C 2.354 178.267 175.800 0.187 0.000 1.096 505 F CA 2.112 60.305 58.000 0.322 0.000 1.275 505 F CB -0.068 39.073 39.000 0.235 0.000 1.008 505 F HN 0.159 nan 8.300 nan 0.000 0.480 506 T N -3.629 110.888 114.554 -0.061 0.000 2.971 506 T HA 0.186 4.534 4.350 -0.003 0.000 0.252 506 T C 1.027 175.595 174.700 -0.219 0.000 1.022 506 T CA 0.381 62.310 62.100 -0.286 0.000 0.980 506 T CB -0.988 67.779 68.868 -0.169 0.000 1.044 506 T HN 0.271 nan 8.240 nan 0.000 0.501 507 T N 0.528 115.029 114.554 -0.088 0.000 2.771 507 T HA 0.336 4.684 4.350 -0.003 0.000 0.290 507 T C 0.901 175.539 174.700 -0.103 0.000 1.005 507 T CA -0.696 61.362 62.100 -0.070 0.000 0.944 507 T CB 0.477 69.357 68.868 0.019 0.000 1.147 507 T HN -0.010 nan 8.240 nan 0.000 0.534 508 N N -0.474 118.186 118.700 -0.068 0.000 2.412 508 N HA 0.016 4.754 4.740 -0.003 0.000 0.184 508 N C 1.561 177.079 175.510 0.014 0.000 1.101 508 N CA 0.106 53.116 53.050 -0.066 0.000 0.881 508 N CB -0.095 38.357 38.487 -0.058 0.000 0.969 508 N HN 0.642 nan 8.380 nan 0.000 0.459 509 K N 0.072 120.512 120.400 0.067 0.000 2.152 509 K HA -0.145 4.174 4.320 -0.003 0.000 0.206 509 K C -0.070 176.668 176.600 0.231 0.000 1.048 509 K CA 1.128 57.495 56.287 0.134 0.000 0.933 509 K CB 0.157 32.754 32.500 0.162 0.000 0.721 509 K HN 0.260 nan 8.250 nan 0.000 0.447 510 Y N 0.141 120.482 120.300 0.068 0.000 2.330 510 Y HA 0.321 4.870 4.550 -0.003 0.000 0.324 510 Y C -1.788 174.132 175.900 0.032 0.000 1.093 510 Y CA -1.362 56.815 58.100 0.128 0.000 1.103 510 Y CB 1.049 39.670 38.460 0.267 0.000 1.183 510 Y HN -0.222 nan 8.280 nan 0.000 0.433 511 L N 6.619 127.856 121.223 0.024 0.000 2.341 511 L HA 0.518 4.857 4.340 -0.003 0.000 0.278 511 L C -1.219 175.508 176.870 -0.239 0.000 1.005 511 L CA -0.748 53.865 54.840 -0.378 0.000 0.818 511 L CB 1.339 43.244 42.059 -0.258 0.000 1.259 511 L HN 0.691 nan 8.230 nan 0.000 0.418 512 W N 1.333 122.414 121.300 -0.365 0.000 2.902 512 W HA 0.505 5.163 4.660 -0.003 0.000 0.346 512 W C -0.526 175.898 176.519 -0.159 0.000 1.139 512 W CA -1.136 56.071 57.345 -0.230 0.000 1.139 512 W CB 0.259 29.545 29.460 -0.290 0.000 1.439 512 W HN 0.480 nan 8.180 nan 0.000 0.558 513 D N 0.199 120.688 120.400 0.148 0.000 2.493 513 D HA -0.149 4.489 4.640 -0.003 0.000 0.240 513 D C -0.102 176.261 176.300 0.105 0.000 1.142 513 D CA 0.257 54.227 54.000 -0.050 0.000 0.872 513 D CB 0.073 40.885 40.800 0.020 0.000 1.173 513 D HN 0.854 nan 8.370 nan 0.000 0.467 514 W N -0.373 120.926 121.300 -0.003 0.000 2.560 514 W HA -0.237 4.420 4.660 -0.003 0.000 0.279 514 W C 0.645 177.103 176.519 -0.102 0.000 1.090 514 W CA 0.605 57.942 57.345 -0.013 0.000 0.535 514 W CB -1.634 27.874 29.460 0.080 0.000 2.121 514 W HN 0.491 nan 8.180 nan 0.000 1.314 515 K N 1.425 121.679 120.400 -0.242 0.000 2.401 515 K HA 0.399 4.717 4.320 -0.003 0.000 0.278 515 K C 1.423 177.780 176.600 -0.405 0.000 1.018 515 K CA 0.916 56.870 56.287 -0.555 0.000 0.981 515 K CB 0.432 32.009 32.500 -1.539 0.000 0.933 515 K HN 0.417 nan 8.250 nan 0.000 0.477 516 G N 2.571 111.150 108.800 -0.369 0.000 2.186 516 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.266 516 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.266 516 G C 0.800 175.583 174.900 -0.194 0.000 0.982 516 G CA 0.621 45.515 45.100 -0.344 0.000 0.670 516 G HN 1.549 nan 8.290 nan 0.000 0.533 517 G N -1.808 106.955 108.800 -0.061 0.000 2.195 517 G HA2 0.198 4.156 3.960 -0.003 0.000 0.246 517 G HA3 0.198 4.156 3.960 -0.003 0.000 0.246 517 G C 0.708 175.676 174.900 0.113 0.000 0.984 517 G CA 1.197 46.346 45.100 0.082 0.000 0.633 517 G HN 2.292 nan 8.290 nan 0.000 0.525 518 A N 0.240 123.014 122.820 -0.077 0.000 2.331 518 A HA 0.794 5.113 4.320 -0.003 0.000 0.283 518 A C 1.370 178.654 177.584 -0.499 0.000 1.142 518 A CA 0.658 52.572 52.037 -0.204 0.000 0.812 518 A CB 0.556 19.416 19.000 -0.234 0.000 1.074 518 A HN 0.556 nan 8.150 nan 0.000 0.497 519 M N 1.712 120.874 119.600 -0.731 0.000 2.113 519 M HA -0.224 4.254 4.480 -0.003 0.000 0.255 519 M C 0.872 176.566 176.300 -1.011 0.000 1.073 519 M CA 1.952 56.444 55.300 -1.345 0.000 1.091 519 M CB -0.161 32.028 32.600 -0.686 0.000 1.309 519 M HN 0.837 nan 8.290 nan 0.000 0.407 520 N N 0.150 118.520 118.700 -0.550 0.000 2.270 520 N HA 0.177 4.916 4.740 -0.003 0.000 0.198 520 N C 0.275 175.577 175.510 -0.347 0.000 1.117 520 N CA 0.856 53.680 53.050 -0.377 0.000 0.845 520 N CB 0.641 38.982 38.487 -0.243 0.000 0.980 520 N HN 0.532 nan 8.380 nan 0.000 0.486 521 G N 0.227 108.779 108.800 -0.414 0.000 2.705 521 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.686 521 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.686 521 G C -0.695 173.976 174.900 -0.381 0.000 1.285 521 G CA -0.235 44.601 45.100 -0.440 0.000 0.800 521 G HN 0.242 nan 8.290 nan 0.000 0.611 522 T N -0.316 113.986 114.554 -0.420 0.000 2.802 522 T HA 0.807 5.155 4.350 -0.003 0.000 0.311 522 T C 0.553 175.015 174.700 -0.398 0.000 1.405 522 T CA 0.773 62.669 62.100 -0.340 0.000 1.016 522 T CB 1.150 69.865 68.868 -0.255 0.000 1.352 522 T HN 2.237 nan 8.240 nan 0.000 0.498 523 S N 1.052 116.560 115.700 -0.320 0.000 2.617 523 S HA 0.779 5.247 4.470 -0.003 0.000 0.269 523 S C 0.339 174.746 174.600 -0.322 0.000 1.292 523 S CA -0.184 57.820 58.200 -0.326 0.000 1.010 523 S CB 0.835 63.897 63.200 -0.230 0.000 0.944 523 S HN 1.185 nan 8.310 nan 0.000 0.536 524 V N -2.029 117.670 119.914 -0.359 0.000 3.164 524 V HA 0.948 5.066 4.120 -0.003 0.000 0.313 524 V C 0.303 176.219 176.094 -0.297 0.000 1.188 524 V CA -1.234 60.844 62.300 -0.371 0.000 1.058 524 V CB 0.701 32.173 31.823 -0.584 0.000 1.110 524 V HN 1.328 nan 8.190 nan 0.000 0.453 525 A N 0.967 123.602 122.820 -0.309 0.000 2.511 525 A HA 0.408 4.726 4.320 -0.003 0.000 0.242 525 A C 1.573 178.922 177.584 -0.391 0.000 1.069 525 A CA 0.479 52.278 52.037 -0.397 0.000 0.763 525 A CB 0.068 18.631 19.000 -0.729 0.000 1.001 525 A HN 1.941 nan 8.150 nan 0.000 0.498 526 S N 1.586 117.156 115.700 -0.216 0.000 2.440 526 S HA -0.263 4.206 4.470 -0.003 0.000 0.238 526 S C 1.431 176.006 174.600 -0.042 0.000 1.010 526 S CA 1.748 59.898 58.200 -0.083 0.000 0.972 526 S CB -0.900 62.297 63.200 -0.005 0.000 0.774 526 S HN 1.171 nan 8.310 nan 0.000 0.501 527 Y N -0.495 119.760 120.300 -0.074 0.000 2.639 527 Y HA 0.220 4.770 4.550 -0.001 0.000 0.297 527 Y C 1.426 177.241 175.900 -0.140 0.000 1.151 527 Y CA -0.428 57.585 58.100 -0.144 0.000 1.335 527 Y CB -1.178 37.083 38.460 -0.332 0.000 0.994 527 Y HN 0.200 nan 8.280 nan 0.000 0.548 528 Y N 1.210 121.396 120.300 -0.189 0.000 2.578 528 Y HA 0.032 4.581 4.550 -0.002 0.000 0.297 528 Y C 1.445 177.523 175.900 0.298 0.000 1.176 528 Y CA 0.183 58.281 58.100 -0.003 0.000 1.315 528 Y CB -0.386 37.828 38.460 -0.411 0.000 1.031 528 Y HN 0.308 nan 8.280 nan 0.000 0.524 529 N N 0.519 119.448 118.700 0.383 0.000 2.550 529 N HA -0.050 4.688 4.740 -0.003 0.000 0.186 529 N C -0.190 175.496 175.510 0.293 0.000 1.110 529 N CA 0.841 54.132 53.050 0.401 0.000 0.912 529 N CB 0.171 38.833 38.487 0.292 0.000 0.968 529 N HN 0.332 nan 8.380 nan 0.000 0.448 530 K N -0.038 120.564 120.400 0.336 0.000 2.468 530 K HA 0.265 4.583 4.320 -0.003 0.000 0.252 530 K C -1.178 175.636 176.600 0.358 0.000 0.932 530 K CA -0.633 55.823 56.287 0.282 0.000 0.794 530 K CB 1.731 34.413 32.500 0.302 0.000 1.241 530 K HN -0.140 nan 8.250 nan 0.000 0.428 531 Y N 2.611 122.969 120.300 0.098 0.000 2.326 531 Y HA 0.118 4.666 4.550 -0.004 0.000 0.333 531 Y C -1.742 174.187 175.900 0.049 0.000 1.240 531 Y CA -1.264 56.833 58.100 -0.005 0.000 1.365 531 Y CB 0.446 38.546 38.460 -0.599 0.000 1.289 531 Y HN 0.390 nan 8.280 nan 0.000 0.548 532 P HA 0.100 nan 4.420 nan 0.000 0.281 532 P C -0.693 176.596 177.300 -0.019 0.000 1.249 532 P CA -0.227 62.603 63.100 -0.450 0.000 0.810 532 P CB 1.135 32.171 31.700 -1.107 0.000 1.008 533 I N 3.104 123.603 120.570 -0.118 0.000 2.533 533 I HA 0.098 4.266 4.170 -0.003 0.000 0.284 533 I C -1.930 173.947 176.117 -0.400 0.000 1.109 533 I CA -2.271 58.822 61.300 -0.344 0.000 1.412 533 I CB -0.542 37.298 38.000 -0.267 0.000 1.396 533 I HN 0.156 nan 8.210 nan 0.000 0.543 534 P HA -0.088 nan 4.420 nan 0.000 0.261 534 P C 1.174 178.311 177.300 -0.273 0.000 1.173 534 P CA 0.301 63.175 63.100 -0.375 0.000 0.760 534 P CB 0.655 32.093 31.700 -0.438 0.000 0.783 535 V N 3.660 123.475 119.914 -0.165 0.000 2.568 535 V HA -0.266 3.852 4.120 -0.003 0.000 0.253 535 V C 1.968 177.999 176.094 -0.104 0.000 1.072 535 V CA 2.802 65.034 62.300 -0.113 0.000 1.084 535 V CB -1.016 30.767 31.823 -0.067 0.000 0.676 535 V HN 0.726 nan 8.190 nan 0.000 0.469 536 S N -0.934 114.700 115.700 -0.111 0.000 2.402 536 S HA -0.233 4.236 4.470 -0.003 0.000 0.229 536 S C 1.771 176.326 174.600 -0.075 0.000 1.021 536 S CA 1.702 59.856 58.200 -0.077 0.000 0.974 536 S CB -0.593 62.571 63.200 -0.061 0.000 0.800 536 S HN 0.727 nan 8.310 nan 0.000 0.484 537 D N 0.943 121.268 120.400 -0.124 0.000 2.234 537 D HA 0.062 4.700 4.640 -0.003 0.000 0.205 537 D C 1.818 178.071 176.300 -0.079 0.000 0.962 537 D CA 0.626 54.574 54.000 -0.087 0.000 0.855 537 D CB -0.119 40.597 40.800 -0.139 0.000 0.951 537 D HN 0.326 nan 8.370 nan 0.000 0.500 538 I N 1.104 121.610 120.570 -0.106 0.000 2.179 538 I HA -0.208 3.960 4.170 -0.003 0.000 0.242 538 I C 1.674 177.762 176.117 -0.049 0.000 1.088 538 I CA 1.071 62.325 61.300 -0.075 0.000 1.357 538 I CB -1.166 36.787 38.000 -0.078 0.000 1.051 538 I HN 0.144 nan 8.210 nan 0.000 0.409 539 N N 0.878 119.550 118.700 -0.047 0.000 2.331 539 N HA -0.151 4.587 4.740 -0.003 0.000 0.180 539 N C 1.598 177.092 175.510 -0.026 0.000 1.019 539 N CA 0.757 53.788 53.050 -0.032 0.000 0.881 539 N CB -0.436 38.032 38.487 -0.030 0.000 0.972 539 N HN 0.483 nan 8.380 nan 0.000 0.435 540 N N 0.726 119.410 118.700 -0.027 0.000 2.405 540 N HA -0.067 4.671 4.740 -0.003 0.000 0.175 540 N C -0.510 174.990 175.510 -0.017 0.000 1.051 540 N CA 0.328 53.367 53.050 -0.018 0.000 0.899 540 N CB 0.208 38.688 38.487 -0.011 0.000 1.000 540 N HN 0.017 nan 8.380 nan 0.000 0.451 541 N N 1.021 119.710 118.700 -0.019 0.000 2.664 541 N HA 0.110 4.849 4.740 -0.003 0.000 0.257 541 N C 0.769 176.266 175.510 -0.021 0.000 1.108 541 N CA -0.375 52.664 53.050 -0.018 0.000 0.822 541 N CB 0.689 39.170 38.487 -0.011 0.000 1.199 541 N HN 0.162 nan 8.380 nan 0.000 0.529 542 R N 2.182 122.670 120.500 -0.020 0.000 2.303 542 R HA -0.065 4.273 4.340 -0.003 0.000 0.225 542 R C 0.297 176.587 176.300 -0.017 0.000 1.114 542 R CA 1.281 57.370 56.100 -0.018 0.000 1.007 542 R CB -0.384 29.907 30.300 -0.016 0.000 0.861 542 R HN 0.446 nan 8.270 nan 0.000 0.471 543 N N -0.259 118.431 118.700 -0.017 0.000 2.409 543 N HA 0.009 4.748 4.740 -0.003 0.000 0.179 543 N C 0.017 175.518 175.510 -0.015 0.000 1.032 543 N CA 0.296 53.337 53.050 -0.015 0.000 0.898 543 N CB 0.097 38.575 38.487 -0.016 0.000 0.971 543 N HN 0.107 nan 8.380 nan 0.000 0.441 544 M N 0.722 120.312 119.600 -0.018 0.000 2.314 544 M HA 0.232 4.710 4.480 -0.003 0.000 0.342 544 M C 0.105 176.392 176.300 -0.021 0.000 1.171 544 M CA -0.340 54.949 55.300 -0.019 0.000 1.098 544 M CB 1.205 33.792 32.600 -0.022 0.000 1.559 544 M HN -0.098 nan 8.290 nan 0.000 0.459 545 S N 1.403 117.094 115.700 -0.015 0.000 2.526 545 S HA 0.550 5.019 4.470 -0.003 0.000 0.293 545 S C -0.658 173.938 174.600 -0.006 0.000 1.092 545 S CA -0.887 57.306 58.200 -0.010 0.000 0.980 545 S CB 2.286 65.486 63.200 0.000 0.000 1.048 545 S HN 0.580 nan 8.310 nan 0.000 0.483 546 Q N 2.079 121.872 119.800 -0.012 0.000 2.479 546 Q HA 0.255 4.593 4.340 -0.003 0.000 0.267 546 Q C -0.225 175.801 176.000 0.045 0.000 1.071 546 Q CA 0.567 56.367 55.803 -0.005 0.000 0.935 546 Q CB 0.329 29.063 28.738 -0.007 0.000 1.295 546 Q HN 0.760 nan 8.270 nan 0.000 0.476 547 N N 1.869 120.621 118.700 0.087 0.000 2.503 547 N HA 0.015 4.754 4.740 -0.003 0.000 0.267 547 N C -0.655 174.964 175.510 0.181 0.000 1.214 547 N CA -0.151 52.999 53.050 0.168 0.000 0.959 547 N CB 0.549 39.193 38.487 0.261 0.000 1.142 547 N HN 0.637 nan 8.380 nan 0.000 0.455 548 E N -0.144 120.131 120.200 0.126 0.000 2.481 548 E HA 0.092 4.440 4.350 -0.003 0.000 0.263 548 E C 0.910 177.462 176.600 -0.079 0.000 0.992 548 E CA 0.893 57.317 56.400 0.041 0.000 0.938 548 E CB 0.149 29.883 29.700 0.057 0.000 0.933 548 E HN 0.731 nan 8.360 nan 0.000 0.453 549 G N 2.742 111.374 108.800 -0.280 0.000 2.420 549 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.221 549 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.221 549 G C -0.241 173.918 174.900 -1.237 0.000 1.117 549 G CA 0.270 44.839 45.100 -0.885 0.000 0.657 549 G HN 0.555 nan 8.290 nan 0.000 0.512 550 Y N 1.557 121.444 120.300 -0.687 0.000 2.281 550 Y HA 0.644 5.191 4.550 -0.004 0.000 0.337 550 Y C 1.276 177.024 175.900 -0.254 0.000 1.304 550 Y CA 0.141 57.969 58.100 -0.452 0.000 1.465 550 Y CB 0.621 38.950 38.460 -0.217 0.000 1.350 550 Y HN 0.218 nan 8.280 nan 0.000 0.575 551 K N 0.000 120.413 120.400 0.022 0.000 2.780 551 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 551 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 551 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 551 K HN 0.000 nan 8.250 nan 0.000 0.543