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 1p6b_1_B DATA FIRST_RESID 34 DATA SEQUENCE GDRINTVRGP ITISEAGFTL THEHICGSSA GFLRAWPEFF GSRKALAEKA DATA SEQUENCE VRGLRRARAA GVRTIVDVST FDIGRDVSLL AEVSRAADVH IVAATGLWFD DATA SEQUENCE PPLSMRLRSV EELTQFFLRE IQYGIEDTGI RAGIIXVATT GKATPFQELV DATA SEQUENCE LKAAARASLA TGVPVTTHTA ASQRDGEQQA AIFESEGLSP SRVCIGHSDD DATA SEQUENCE TDDLSYLTAL AARGYLIGLD GIPWSAIGLE DNASASALLG IRSWQTRALL DATA SEQUENCE IKALIDQGYM KQILVSNDWT FGFSSYVTNI MDVMDRVNPD GMAFIPLRVI DATA SEQUENCE PFLREKGVPQ ETLAGITVTN PARFLSPTLR A 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 34 G C 0.000 174.878 174.900 -0.037 0.000 0.946 34 G CA 0.000 45.076 45.100 -0.041 0.000 0.502 35 D N -0.110 120.268 120.400 -0.037 0.000 2.514 35 D HA 0.144 4.784 4.640 0.001 0.000 0.249 35 D C 0.895 177.170 176.300 -0.041 0.000 1.036 35 D CA 0.253 54.232 54.000 -0.034 0.000 0.911 35 D CB 0.642 41.425 40.800 -0.029 0.000 1.145 35 D HN 0.376 nan 8.370 nan 0.000 0.495 36 R N -0.255 120.217 120.500 -0.047 0.000 2.803 36 R HA 0.703 5.043 4.340 0.001 0.000 0.276 36 R C -0.799 175.462 176.300 -0.066 0.000 0.978 36 R CA -0.709 55.358 56.100 -0.056 0.000 0.939 36 R CB 2.668 32.938 30.300 -0.051 0.000 1.179 36 R HN -0.024 nan 8.270 nan 0.000 0.472 37 I N 1.631 122.155 120.570 -0.077 0.000 2.441 37 I HA 0.266 4.437 4.170 0.001 0.000 0.295 37 I C -0.475 175.592 176.117 -0.083 0.000 0.994 37 I CA -0.985 60.265 61.300 -0.083 0.000 1.144 37 I CB 1.860 39.808 38.000 -0.087 0.000 1.314 37 I HN 0.391 nan 8.210 nan 0.000 0.445 38 N N 4.179 122.834 118.700 -0.075 0.000 2.458 38 N HA 0.268 5.008 4.740 0.001 0.000 0.270 38 N C -0.263 175.212 175.510 -0.057 0.000 1.102 38 N CA -0.068 52.943 53.050 -0.065 0.000 0.967 38 N CB 1.365 39.815 38.487 -0.062 0.000 1.078 38 N HN 0.667 nan 8.380 nan 0.000 0.471 39 T N -3.103 111.423 114.554 -0.047 0.000 2.927 39 T HA 0.316 4.667 4.350 0.001 0.000 0.286 39 T C 1.382 176.078 174.700 -0.007 0.000 1.040 39 T CA -0.830 61.258 62.100 -0.019 0.000 1.010 39 T CB 0.848 69.713 68.868 -0.004 0.000 1.177 39 T HN 0.119 nan 8.240 nan 0.000 0.546 40 V N -1.028 118.892 119.914 0.011 0.000 3.078 40 V HA 0.203 4.324 4.120 0.001 0.000 0.265 40 V C 1.779 177.880 176.094 0.012 0.000 1.122 40 V CA 0.806 63.111 62.300 0.007 0.000 1.141 40 V CB -1.188 30.641 31.823 0.011 0.000 0.735 40 V HN 0.834 nan 8.190 nan 0.000 0.498 41 R N 0.672 121.189 120.500 0.028 0.000 2.432 41 R HA 0.539 4.880 4.340 0.001 0.000 0.260 41 R C 0.849 177.157 176.300 0.014 0.000 0.935 41 R CA 0.524 56.641 56.100 0.029 0.000 1.080 41 R CB 0.820 31.155 30.300 0.059 0.000 1.155 41 R HN 0.734 nan 8.270 nan 0.000 0.531 42 G N 1.414 110.212 108.800 -0.004 0.000 2.353 42 G HA2 -0.130 3.831 3.960 0.001 0.000 0.615 42 G HA3 -0.130 3.831 3.960 0.001 0.000 0.615 42 G C -3.086 171.793 174.900 -0.036 0.000 1.280 42 G CA -1.276 43.812 45.100 -0.020 0.000 1.000 42 G HN -0.139 nan 8.290 nan 0.000 0.516 43 P HA 0.569 nan 4.420 nan 0.000 0.279 43 P C -0.008 177.244 177.300 -0.080 0.000 1.239 43 P CA -0.178 62.885 63.100 -0.061 0.000 0.789 43 P CB 0.902 32.572 31.700 -0.050 0.000 0.933 44 I N -1.023 119.478 120.570 -0.115 0.000 2.846 44 I HA 0.648 4.819 4.170 0.001 0.000 0.307 44 I C 0.185 176.236 176.117 -0.110 0.000 1.053 44 I CA -1.054 60.157 61.300 -0.148 0.000 1.050 44 I CB 2.239 40.050 38.000 -0.314 0.000 1.239 44 I HN 0.232 nan 8.210 nan 0.000 0.439 45 T N 0.819 115.320 114.554 -0.088 0.000 2.882 45 T HA 0.369 4.720 4.350 0.001 0.000 0.287 45 T C 1.371 176.033 174.700 -0.063 0.000 1.014 45 T CA -0.753 61.311 62.100 -0.061 0.000 1.049 45 T CB 1.135 69.980 68.868 -0.038 0.000 1.001 45 T HN 0.545 nan 8.240 nan 0.000 0.525 46 I N 1.461 122.005 120.570 -0.045 0.000 2.264 46 I HA -0.180 3.991 4.170 0.001 0.000 0.248 46 I C 2.762 178.868 176.117 -0.019 0.000 1.111 46 I CA 1.819 63.099 61.300 -0.034 0.000 1.382 46 I CB -1.783 36.202 38.000 -0.026 0.000 1.060 46 I HN 0.887 nan 8.210 nan 0.000 0.418 47 S N 0.367 116.059 115.700 -0.014 0.000 2.481 47 S HA -0.095 4.376 4.470 0.001 0.000 0.231 47 S C 1.609 176.217 174.600 0.014 0.000 0.996 47 S CA 0.549 58.750 58.200 0.002 0.000 0.942 47 S CB -0.355 62.847 63.200 0.003 0.000 0.768 47 S HN 0.539 nan 8.310 nan 0.000 0.520 48 E N 1.304 121.502 120.200 -0.003 0.000 2.371 48 E HA 0.191 4.541 4.350 0.001 0.000 0.194 48 E C 2.242 178.868 176.600 0.044 0.000 1.012 48 E CA 0.513 56.924 56.400 0.018 0.000 0.860 48 E CB -0.258 29.415 29.700 -0.046 0.000 0.811 48 E HN 0.695 nan 8.360 nan 0.000 0.502 49 A N 1.630 124.454 122.820 0.006 0.000 1.908 49 A HA -0.025 4.295 4.320 0.001 0.000 0.218 49 A C 1.652 179.319 177.584 0.139 0.000 1.181 49 A CA 1.500 53.569 52.037 0.055 0.000 0.627 49 A CB -1.148 17.865 19.000 0.022 0.000 0.818 49 A HN 0.353 nan 8.150 nan 0.000 0.445 50 G N -1.382 107.484 108.800 0.111 0.000 2.578 50 G HA2 -0.252 3.709 3.960 0.001 0.000 0.275 50 G HA3 -0.252 3.709 3.960 0.001 0.000 0.275 50 G C 0.036 175.047 174.900 0.186 0.000 1.271 50 G CA 0.122 45.305 45.100 0.139 0.000 0.941 50 G HN 1.142 nan 8.290 nan 0.000 0.564 51 F N 2.868 122.845 119.950 0.046 0.000 2.571 51 F HA 0.482 5.010 4.527 0.001 0.000 0.390 51 F C 0.961 176.793 175.800 0.053 0.000 1.043 51 F CA 0.575 58.600 58.000 0.042 0.000 1.164 51 F CB 0.023 39.042 39.000 0.033 0.000 1.049 51 F HN 0.465 nan 8.300 nan 0.000 0.552 52 T N 7.762 122.557 114.554 0.400 0.000 2.841 52 T HA 0.520 4.871 4.350 0.001 0.000 0.283 52 T C -0.397 174.476 174.700 0.288 0.000 1.000 52 T CA -0.643 61.633 62.100 0.293 0.000 0.977 52 T CB 1.262 70.226 68.868 0.160 0.000 0.979 52 T HN 0.374 nan 8.240 nan 0.000 0.446 53 L N 3.289 124.656 121.223 0.240 0.000 2.262 53 L HA 0.333 4.674 4.340 0.001 0.000 0.288 53 L C 1.753 178.706 176.870 0.137 0.000 1.035 53 L CA -0.673 54.285 54.840 0.197 0.000 0.820 53 L CB 1.090 43.255 42.059 0.176 0.000 1.204 53 L HN 0.865 nan 8.230 nan 0.000 0.424 54 T N -2.139 112.490 114.554 0.125 0.000 3.088 54 T HA -0.066 4.284 4.350 0.001 0.000 0.259 54 T C 0.508 175.272 174.700 0.107 0.000 1.122 54 T CA 0.568 62.735 62.100 0.112 0.000 1.095 54 T CB -0.265 68.660 68.868 0.096 0.000 0.930 54 T HN 0.621 nan 8.240 nan 0.000 0.508 55 H N 0.499 119.560 119.070 -0.015 0.000 3.162 55 H HA 0.459 5.016 4.556 0.001 0.000 0.309 55 H C -1.054 174.215 175.328 -0.098 0.000 1.156 55 H CA -0.572 55.426 56.048 -0.082 0.000 1.586 55 H CB 0.625 30.337 29.762 -0.083 0.000 1.740 55 H HN 0.027 nan 8.280 nan 0.000 0.525 56 E N 2.379 122.477 120.200 -0.171 0.000 2.450 56 E HA 0.414 4.764 4.350 0.001 0.000 0.272 56 E C -0.871 175.388 176.600 -0.567 0.000 0.967 56 E CA -0.920 55.397 56.400 -0.138 0.000 0.818 56 E CB 2.084 31.785 29.700 0.001 0.000 1.401 56 E HN 0.595 nan 8.360 nan 0.000 0.450 57 H N 0.226 119.255 119.070 -0.070 0.000 3.038 57 H HA 0.275 4.832 4.556 0.001 0.000 0.362 57 H C 0.715 175.975 175.328 -0.114 0.000 1.167 57 H CA -0.491 55.476 56.048 -0.135 0.000 1.197 57 H CB 1.633 31.256 29.762 -0.233 0.000 1.840 57 H HN 0.253 nan 8.280 nan 0.000 0.540 58 I N 0.384 121.002 120.570 0.080 0.000 2.480 58 I HA -0.037 4.134 4.170 0.001 0.000 0.251 58 I C 1.141 177.315 176.117 0.096 0.000 1.124 58 I CA 0.992 62.398 61.300 0.176 0.000 1.444 58 I CB 0.009 38.100 38.000 0.152 0.000 1.098 58 I HN 0.352 nan 8.210 nan 0.000 0.428 59 C N 0.045 119.333 119.300 -0.020 0.000 2.880 59 C HA 0.750 5.211 4.460 0.001 0.000 0.320 59 C C 0.104 174.970 174.990 -0.206 0.000 1.176 59 C CA -0.527 58.424 59.018 -0.113 0.000 1.390 59 C CB 0.986 28.622 27.740 -0.174 0.000 1.846 59 C HN 0.493 nan 8.230 nan 0.000 0.478 60 G N 3.255 111.888 108.800 -0.278 0.000 2.603 60 G HA2 0.581 4.541 3.960 0.001 0.000 0.324 60 G HA3 0.581 4.541 3.960 0.001 0.000 0.324 60 G C -0.323 174.479 174.900 -0.163 0.000 1.178 60 G CA 0.197 45.027 45.100 -0.449 0.000 1.023 60 G HN 0.975 nan 8.290 nan 0.000 0.482 61 S N 1.083 116.666 115.700 -0.195 0.000 3.923 61 S HA 0.849 5.320 4.470 0.001 0.000 0.280 61 S C -0.152 174.340 174.600 -0.180 0.000 1.070 61 S CA -0.341 57.779 58.200 -0.134 0.000 1.300 61 S CB 1.190 64.398 63.200 0.013 0.000 1.322 61 S HN 0.558 nan 8.310 nan 0.000 0.762 62 S N 0.493 116.116 115.700 -0.129 0.000 2.569 62 S HA 0.763 5.234 4.470 0.001 0.000 0.280 62 S C -0.756 173.808 174.600 -0.060 0.000 1.111 62 S CA -0.320 57.827 58.200 -0.087 0.000 0.887 62 S CB 1.502 64.664 63.200 -0.063 0.000 1.095 62 S HN 1.008 nan 8.310 nan 0.000 0.476 63 A N 0.756 123.452 122.820 -0.206 0.000 2.567 63 A HA 0.481 4.802 4.320 0.001 0.000 0.240 63 A C 1.562 179.094 177.584 -0.086 0.000 1.053 63 A CA 0.713 52.545 52.037 -0.342 0.000 0.755 63 A CB -1.199 17.328 19.000 -0.788 0.000 0.978 63 A HN 2.081 nan 8.150 nan 0.000 0.507 64 G N 1.331 110.122 108.800 -0.015 0.000 2.245 64 G HA2 -0.385 3.576 3.960 0.001 0.000 0.264 64 G HA3 -0.385 3.576 3.960 0.001 0.000 0.264 64 G C 0.886 175.868 174.900 0.136 0.000 0.985 64 G CA 1.103 46.244 45.100 0.067 0.000 0.625 64 G HN 1.237 nan 8.290 nan 0.000 0.536 65 F N 0.596 120.570 119.950 0.040 0.000 2.102 65 F HA 0.139 4.667 4.527 0.001 0.000 0.298 65 F C 2.460 178.378 175.800 0.196 0.000 1.105 65 F CA 2.176 60.244 58.000 0.113 0.000 1.239 65 F CB -0.218 38.827 39.000 0.075 0.000 0.991 65 F HN 0.217 nan 8.300 nan 0.000 0.474 66 L N 0.861 122.283 121.223 0.331 0.000 2.042 66 L HA -0.179 4.161 4.340 0.001 0.000 0.210 66 L C 2.393 179.336 176.870 0.122 0.000 1.076 66 L CA 1.791 56.775 54.840 0.239 0.000 0.749 66 L CB -0.808 41.302 42.059 0.084 0.000 0.893 66 L HN 0.070 nan 8.230 nan 0.000 0.432 67 R N -1.290 119.259 120.500 0.082 0.000 2.115 67 R HA 0.021 4.361 4.340 0.001 0.000 0.226 67 R C 2.061 178.385 176.300 0.039 0.000 1.100 67 R CA 0.988 57.122 56.100 0.058 0.000 0.980 67 R CB -0.276 30.055 30.300 0.051 0.000 0.875 67 R HN 0.485 nan 8.270 nan 0.000 0.445 68 A N -0.627 122.196 122.820 0.006 0.000 2.021 68 A HA -0.075 4.245 4.320 0.001 0.000 0.216 68 A C 0.518 178.095 177.584 -0.011 0.000 1.163 68 A CA 0.466 52.484 52.037 -0.031 0.000 0.676 68 A CB 0.119 19.083 19.000 -0.060 0.000 0.818 68 A HN 0.443 nan 8.150 nan 0.000 0.453 69 W N 0.584 121.684 121.300 -0.333 0.000 1.375 69 W HA 0.383 5.043 4.660 0.000 0.000 0.310 69 W C -2.740 173.719 176.519 -0.101 0.000 0.887 69 W CA -2.249 54.909 57.345 -0.312 0.000 1.672 69 W CB 0.967 30.034 29.460 -0.655 0.000 1.824 69 W HN 0.102 nan 8.180 nan 0.000 0.448 70 P HA -0.154 nan 4.420 nan 0.000 0.223 70 P C 0.911 178.397 177.300 0.310 0.000 1.151 70 P CA 1.649 64.947 63.100 0.331 0.000 0.787 70 P CB 0.500 32.326 31.700 0.210 0.000 0.788 71 E N -0.966 119.377 120.200 0.239 0.000 2.338 71 E HA -0.115 4.235 4.350 0.001 0.000 0.197 71 E C 1.558 178.129 176.600 -0.048 0.000 1.007 71 E CA 0.489 56.977 56.400 0.147 0.000 0.849 71 E CB -1.175 28.652 29.700 0.212 0.000 0.774 71 E HN 0.242 nan 8.360 nan 0.000 0.506 72 F N -0.267 119.400 119.950 -0.471 0.000 2.250 72 F HA -0.151 4.376 4.527 0.001 0.000 0.301 72 F C 0.843 176.261 175.800 -0.636 0.000 1.077 72 F CA 1.111 58.600 58.000 -0.851 0.000 1.348 72 F CB 0.113 38.345 39.000 -1.280 0.000 1.040 72 F HN -0.025 nan 8.300 nan 0.000 0.509 73 F N -0.377 119.593 119.950 0.035 0.000 2.641 73 F HA 0.392 4.920 4.527 0.000 0.000 0.302 73 F C 1.634 177.425 175.800 -0.016 0.000 1.098 73 F CA 0.450 58.471 58.000 0.035 0.000 1.318 73 F CB 0.288 39.374 39.000 0.143 0.000 1.035 73 F HN 0.112 nan 8.300 nan 0.000 0.551 74 G N 0.516 109.354 108.800 0.064 0.000 3.400 74 G HA2 -0.199 3.761 3.960 0.001 0.000 0.209 74 G HA3 -0.199 3.761 3.960 0.001 0.000 0.209 74 G C 0.260 175.212 174.900 0.085 0.000 1.411 74 G CA 0.079 45.206 45.100 0.046 0.000 0.917 74 G HN 0.903 nan 8.290 nan 0.000 0.570 75 S N -1.376 114.403 115.700 0.132 0.000 2.645 75 S HA 0.585 5.056 4.470 0.001 0.000 0.268 75 S C 0.316 174.992 174.600 0.127 0.000 1.110 75 S CA 0.681 58.955 58.200 0.123 0.000 0.823 75 S CB 1.232 64.479 63.200 0.078 0.000 1.091 75 S HN 1.349 nan 8.310 nan 0.000 0.466 76 R N 0.980 121.539 120.500 0.099 0.000 2.148 76 R HA 0.172 4.513 4.340 0.001 0.000 0.223 76 R C 1.836 178.153 176.300 0.027 0.000 1.088 76 R CA 1.141 57.274 56.100 0.056 0.000 0.985 76 R CB -0.207 30.120 30.300 0.046 0.000 0.880 76 R HN 0.598 nan 8.270 nan 0.000 0.451 77 K N 0.323 120.743 120.400 0.033 0.000 2.062 77 K HA -0.025 4.296 4.320 0.001 0.000 0.205 77 K C 1.853 178.460 176.600 0.012 0.000 1.051 77 K CA 1.219 57.515 56.287 0.016 0.000 0.941 77 K CB -0.079 32.432 32.500 0.018 0.000 0.719 77 K HN 0.279 nan 8.250 nan 0.000 0.440 78 A N 1.550 124.389 122.820 0.030 0.000 1.902 78 A HA -0.164 4.157 4.320 0.001 0.000 0.217 78 A C 2.115 179.714 177.584 0.025 0.000 1.181 78 A CA 1.276 53.331 52.037 0.030 0.000 0.623 78 A CB -0.584 18.446 19.000 0.050 0.000 0.818 78 A HN 0.351 nan 8.150 nan 0.000 0.443 79 L N -0.155 121.091 121.223 0.039 0.000 2.012 79 L HA -0.101 4.240 4.340 0.001 0.000 0.210 79 L C 2.642 179.492 176.870 -0.034 0.000 1.073 79 L CA 2.344 57.195 54.840 0.019 0.000 0.748 79 L CB -0.693 41.353 42.059 -0.022 0.000 0.891 79 L HN 0.337 nan 8.230 nan 0.000 0.431 80 A N -0.719 122.076 122.820 -0.042 0.000 1.883 80 A HA -0.279 4.041 4.320 0.001 0.000 0.217 80 A C 2.217 179.743 177.584 -0.097 0.000 1.186 80 A CA 2.017 54.015 52.037 -0.065 0.000 0.624 80 A CB -0.809 18.165 19.000 -0.044 0.000 0.822 80 A HN 0.617 nan 8.150 nan 0.000 0.444 81 E N -0.664 119.494 120.200 -0.070 0.000 2.085 81 E HA -0.220 4.131 4.350 0.001 0.000 0.194 81 E C 2.135 178.663 176.600 -0.120 0.000 0.994 81 E CA 1.558 57.911 56.400 -0.078 0.000 0.801 81 E CB -0.098 29.577 29.700 -0.042 0.000 0.743 81 E HN 0.646 nan 8.360 nan 0.000 0.453 82 K N 0.212 120.542 120.400 -0.116 0.000 2.026 82 K HA -0.137 4.184 4.320 0.001 0.000 0.208 82 K C 2.087 178.417 176.600 -0.450 0.000 1.048 82 K CA 1.164 57.361 56.287 -0.151 0.000 0.929 82 K CB -0.100 32.385 32.500 -0.026 0.000 0.713 82 K HN 0.099 nan 8.250 nan 0.000 0.439 83 A N 0.587 123.069 122.820 -0.563 0.000 1.902 83 A HA -0.099 4.221 4.320 0.001 0.000 0.217 83 A C 2.205 179.376 177.584 -0.690 0.000 1.181 83 A CA 1.513 52.897 52.037 -1.089 0.000 0.623 83 A CB -0.537 18.167 19.000 -0.493 0.000 0.818 83 A HN 0.182 nan 8.150 nan 0.000 0.443 84 V N -0.041 119.664 119.914 -0.348 0.000 2.427 84 V HA -0.234 3.887 4.120 0.001 0.000 0.248 84 V C 2.634 178.610 176.094 -0.196 0.000 1.051 84 V CA 2.054 64.226 62.300 -0.214 0.000 1.048 84 V CB -0.782 30.962 31.823 -0.133 0.000 0.666 84 V HN 0.509 nan 8.190 nan 0.000 0.456 85 R N 0.151 120.530 120.500 -0.201 0.000 2.070 85 R HA -0.121 4.219 4.340 0.001 0.000 0.233 85 R C 2.502 178.729 176.300 -0.122 0.000 1.137 85 R CA 1.616 57.636 56.100 -0.133 0.000 0.945 85 R CB -0.965 29.278 30.300 -0.095 0.000 0.845 85 R HN 0.578 nan 8.270 nan 0.000 0.430 86 G N 1.095 109.773 108.800 -0.202 0.000 2.442 86 G HA2 -0.220 3.740 3.960 0.001 0.000 0.219 86 G HA3 -0.220 3.740 3.960 0.001 0.000 0.219 86 G C 1.456 176.379 174.900 0.038 0.000 1.141 86 G CA 0.462 45.549 45.100 -0.022 0.000 0.763 86 G HN 0.138 nan 8.290 nan 0.000 0.554 87 L N -0.281 120.905 121.223 -0.062 0.000 2.156 87 L HA 0.036 4.376 4.340 0.001 0.000 0.208 87 L C 3.140 179.991 176.870 -0.030 0.000 1.095 87 L CA 0.542 55.386 54.840 0.006 0.000 0.770 87 L CB -0.273 41.775 42.059 -0.019 0.000 0.914 87 L HN 0.174 nan 8.230 nan 0.000 0.439 88 R N -0.117 120.350 120.500 -0.056 0.000 2.115 88 R HA -0.115 4.226 4.340 0.001 0.000 0.230 88 R C 2.325 178.597 176.300 -0.046 0.000 1.111 88 R CA 0.904 56.972 56.100 -0.054 0.000 0.976 88 R CB -0.273 29.993 30.300 -0.056 0.000 0.870 88 R HN 0.351 nan 8.270 nan 0.000 0.445 89 R N 0.529 121.008 120.500 -0.035 0.000 2.075 89 R HA -0.037 4.304 4.340 0.001 0.000 0.232 89 R C 2.369 178.640 176.300 -0.048 0.000 1.126 89 R CA 1.328 57.409 56.100 -0.032 0.000 0.963 89 R CB -0.264 30.028 30.300 -0.013 0.000 0.858 89 R HN 0.194 nan 8.270 nan 0.000 0.435 90 A N 0.960 123.758 122.820 -0.036 0.000 1.877 90 A HA -0.197 4.123 4.320 0.001 0.000 0.216 90 A C 2.101 179.611 177.584 -0.124 0.000 1.186 90 A CA 1.396 53.387 52.037 -0.075 0.000 0.620 90 A CB -0.486 18.499 19.000 -0.026 0.000 0.822 90 A HN 0.238 nan 8.150 nan 0.000 0.443 91 R N -0.337 120.109 120.500 -0.090 0.000 2.091 91 R HA -0.137 4.203 4.340 0.001 0.000 0.238 91 R C 2.259 178.504 176.300 -0.092 0.000 1.136 91 R CA 1.522 57.564 56.100 -0.096 0.000 0.959 91 R CB -0.441 29.814 30.300 -0.075 0.000 0.856 91 R HN 0.439 nan 8.270 nan 0.000 0.437 92 A N 0.462 123.237 122.820 -0.075 0.000 1.978 92 A HA -0.112 4.209 4.320 0.001 0.000 0.220 92 A C 2.161 179.700 177.584 -0.075 0.000 1.170 92 A CA 1.714 53.713 52.037 -0.064 0.000 0.636 92 A CB -0.586 18.384 19.000 -0.051 0.000 0.810 92 A HN 0.533 nan 8.150 nan 0.000 0.448 93 A N -2.316 120.440 122.820 -0.107 0.000 2.238 93 A HA 0.421 4.742 4.320 0.001 0.000 0.208 93 A C 1.737 179.214 177.584 -0.178 0.000 1.177 93 A CA 1.246 53.205 52.037 -0.130 0.000 0.804 93 A CB -0.665 18.240 19.000 -0.157 0.000 0.823 93 A HN 1.808 nan 8.150 nan 0.000 0.482 94 G N -1.970 106.723 108.800 -0.179 0.000 2.231 94 G HA2 -0.179 3.781 3.960 0.001 0.000 0.206 94 G HA3 -0.179 3.781 3.960 0.001 0.000 0.206 94 G C 0.171 174.888 174.900 -0.306 0.000 0.996 94 G CA -0.093 44.905 45.100 -0.170 0.000 0.645 94 G HN 0.701 nan 8.290 nan 0.000 0.498 95 V N 1.221 120.845 119.914 -0.483 0.000 2.529 95 V HA 0.362 4.483 4.120 0.001 0.000 0.292 95 V C 1.564 177.592 176.094 -0.110 0.000 1.028 95 V CA 0.912 62.959 62.300 -0.422 0.000 1.074 95 V CB 1.262 32.870 31.823 -0.358 0.000 0.958 95 V HN 0.412 nan 8.190 nan 0.000 0.481 96 R N 1.686 122.207 120.500 0.035 0.000 2.316 96 R HA 0.224 4.564 4.340 0.001 0.000 0.201 96 R C 0.030 176.394 176.300 0.108 0.000 0.888 96 R CA 0.355 56.492 56.100 0.061 0.000 1.041 96 R CB 0.829 31.217 30.300 0.147 0.000 1.115 96 R HN 0.779 nan 8.270 nan 0.000 0.559 97 T N 0.801 115.450 114.554 0.157 0.000 2.916 97 T HA 0.500 4.850 4.350 0.001 0.000 0.305 97 T C -1.079 173.705 174.700 0.140 0.000 1.119 97 T CA -0.647 61.559 62.100 0.177 0.000 1.008 97 T CB 2.350 71.340 68.868 0.203 0.000 1.129 97 T HN 0.176 nan 8.240 nan 0.000 0.480 98 I N -1.160 119.477 120.570 0.113 0.000 2.686 98 I HA 0.855 5.025 4.170 0.001 0.000 0.295 98 I C -1.288 174.863 176.117 0.057 0.000 1.114 98 I CA -1.210 60.144 61.300 0.090 0.000 1.038 98 I CB 2.017 40.067 38.000 0.085 0.000 1.238 98 I HN 0.335 nan 8.210 nan 0.000 0.420 99 V N 4.018 123.951 119.914 0.031 0.000 2.350 99 V HA 0.301 4.422 4.120 0.001 0.000 0.276 99 V C -0.430 175.603 176.094 -0.101 0.000 1.028 99 V CA -0.176 62.114 62.300 -0.018 0.000 0.860 99 V CB 1.001 32.823 31.823 -0.000 0.000 0.990 99 V HN 0.780 nan 8.190 nan 0.000 0.453 100 D N 4.388 124.721 120.400 -0.112 0.000 2.347 100 D HA 0.134 4.774 4.640 0.001 0.000 0.235 100 D C 0.771 176.918 176.300 -0.257 0.000 1.149 100 D CA -0.337 53.548 54.000 -0.192 0.000 0.850 100 D CB 1.883 42.627 40.800 -0.093 0.000 1.061 100 D HN 0.440 nan 8.370 nan 0.000 0.487 101 V N 1.650 121.277 119.914 -0.478 0.000 3.490 101 V HA 0.211 4.331 4.120 0.001 0.000 0.315 101 V C 0.410 176.365 176.094 -0.231 0.000 1.284 101 V CA -0.508 61.552 62.300 -0.400 0.000 1.233 101 V CB -0.915 30.572 31.823 -0.561 0.000 1.101 101 V HN 0.302 nan 8.190 nan 0.000 0.425 102 S N 2.688 118.310 115.700 -0.130 0.000 2.481 102 S HA 0.409 4.879 4.470 0.001 0.000 0.276 102 S C 0.857 175.424 174.600 -0.056 0.000 1.247 102 S CA 0.211 58.379 58.200 -0.054 0.000 1.053 102 S CB 0.686 63.881 63.200 -0.008 0.000 0.925 102 S HN 0.876 nan 8.310 nan 0.000 0.491 103 T N 0.661 115.188 114.554 -0.045 0.000 2.852 103 T HA 0.392 4.742 4.350 0.001 0.000 0.281 103 T C 0.987 175.783 174.700 0.159 0.000 0.993 103 T CA -0.773 61.380 62.100 0.088 0.000 0.933 103 T CB 0.091 69.058 68.868 0.164 0.000 1.187 103 T HN 0.352 nan 8.240 nan 0.000 0.559 104 F N 2.298 122.344 119.950 0.160 0.000 2.091 104 F HA -0.180 4.347 4.527 0.001 0.000 0.299 104 F C 2.075 177.954 175.800 0.132 0.000 1.103 104 F CA 2.432 60.545 58.000 0.188 0.000 1.228 104 F CB -0.613 38.585 39.000 0.329 0.000 0.984 104 F HN 0.727 nan 8.300 nan 0.000 0.477 105 D N -0.051 120.421 120.400 0.120 0.000 2.378 105 D HA -0.147 4.494 4.640 0.001 0.000 0.227 105 D C 1.768 178.043 176.300 -0.041 0.000 1.012 105 D CA 0.909 54.922 54.000 0.022 0.000 0.905 105 D CB -0.882 40.082 40.800 0.273 0.000 0.895 105 D HN 0.491 nan 8.370 nan 0.000 0.532 106 I N -0.162 120.304 120.570 -0.172 0.000 3.883 106 I HA 0.174 4.344 4.170 0.001 0.000 0.326 106 I C 1.308 177.272 176.117 -0.255 0.000 1.283 106 I CA 0.211 61.274 61.300 -0.395 0.000 1.161 106 I CB 0.084 37.702 38.000 -0.636 0.000 1.012 106 I HN 0.130 nan 8.210 nan 0.000 0.421 107 G N 2.624 111.306 108.800 -0.197 0.000 2.176 107 G HA2 -0.324 3.636 3.960 0.001 0.000 0.252 107 G HA3 -0.324 3.636 3.960 0.001 0.000 0.252 107 G C 0.510 175.359 174.900 -0.086 0.000 1.024 107 G CA -0.012 45.003 45.100 -0.143 0.000 0.755 107 G HN 0.497 nan 8.290 nan 0.000 0.507 108 R N 0.551 121.010 120.500 -0.068 0.000 2.504 108 R HA 0.139 4.480 4.340 0.001 0.000 0.291 108 R C -0.969 175.337 176.300 0.011 0.000 0.974 108 R CA 0.629 56.717 56.100 -0.021 0.000 1.077 108 R CB 0.270 30.581 30.300 0.017 0.000 0.926 108 R HN 0.147 nan 8.270 nan 0.000 0.407 109 D N 5.286 125.687 120.400 0.002 0.000 2.458 109 D HA 0.040 4.680 4.640 0.001 0.000 0.258 109 D C 0.938 177.248 176.300 0.016 0.000 1.134 109 D CA -0.377 53.633 54.000 0.016 0.000 0.915 109 D CB 1.413 42.213 40.800 -0.000 0.000 1.028 109 D HN 0.382 nan 8.370 nan 0.000 0.508 110 V N 3.453 123.385 119.914 0.031 0.000 2.453 110 V HA -0.276 3.844 4.120 0.001 0.000 0.252 110 V C 2.347 178.450 176.094 0.015 0.000 1.068 110 V CA 2.795 65.109 62.300 0.023 0.000 1.070 110 V CB -0.264 31.578 31.823 0.030 0.000 0.664 110 V HN 0.676 nan 8.190 nan 0.000 0.461 111 S N -0.634 115.077 115.700 0.018 0.000 2.406 111 S HA -0.163 4.307 4.470 0.001 0.000 0.228 111 S C 1.921 176.524 174.600 0.004 0.000 1.020 111 S CA 1.572 59.779 58.200 0.012 0.000 0.965 111 S CB -0.445 62.765 63.200 0.016 0.000 0.798 111 S HN 0.484 nan 8.310 nan 0.000 0.488 112 L N 0.732 121.955 121.223 0.000 0.000 2.056 112 L HA 0.167 4.508 4.340 0.001 0.000 0.207 112 L C 2.110 178.977 176.870 -0.006 0.000 1.078 112 L CA 1.373 56.208 54.840 -0.009 0.000 0.749 112 L CB -0.821 41.224 42.059 -0.023 0.000 0.901 112 L HN 0.243 nan 8.230 nan 0.000 0.433 113 L N 0.089 121.312 121.223 0.001 0.000 2.017 113 L HA -0.136 4.205 4.340 0.001 0.000 0.208 113 L C 2.723 179.596 176.870 0.006 0.000 1.073 113 L CA 2.057 56.902 54.840 0.008 0.000 0.745 113 L CB -1.630 40.435 42.059 0.010 0.000 0.894 113 L HN 0.364 nan 8.230 nan 0.000 0.432 114 A N -0.874 121.949 122.820 0.004 0.000 1.877 114 A HA -0.268 4.052 4.320 0.001 0.000 0.216 114 A C 2.349 179.932 177.584 -0.002 0.000 1.186 114 A CA 1.820 53.859 52.037 0.004 0.000 0.620 114 A CB -0.643 18.358 19.000 0.003 0.000 0.822 114 A HN 0.529 nan 8.150 nan 0.000 0.443 115 E N 0.306 120.503 120.200 -0.006 0.000 2.077 115 E HA -0.169 4.182 4.350 0.001 0.000 0.193 115 E C 1.960 178.547 176.600 -0.021 0.000 0.989 115 E CA 2.143 58.536 56.400 -0.013 0.000 0.800 115 E CB -0.284 29.408 29.700 -0.013 0.000 0.746 115 E HN 0.561 nan 8.360 nan 0.000 0.452 116 V N -0.949 118.951 119.914 -0.024 0.000 2.548 116 V HA -0.130 3.990 4.120 0.001 0.000 0.249 116 V C 2.365 178.440 176.094 -0.032 0.000 1.055 116 V CA 1.920 64.197 62.300 -0.038 0.000 1.065 116 V CB -0.482 31.312 31.823 -0.049 0.000 0.681 116 V HN 0.240 nan 8.190 nan 0.000 0.462 117 S N 0.695 116.386 115.700 -0.015 0.000 2.356 117 S HA -0.202 4.269 4.470 0.001 0.000 0.223 117 S C 2.226 176.808 174.600 -0.030 0.000 1.032 117 S CA 1.932 60.123 58.200 -0.014 0.000 1.005 117 S CB -0.372 62.833 63.200 0.010 0.000 0.867 117 S HN 0.716 nan 8.310 nan 0.000 0.449 118 R N 0.656 121.143 120.500 -0.021 0.000 2.081 118 R HA 0.029 4.369 4.340 0.001 0.000 0.235 118 R C 2.654 178.934 176.300 -0.033 0.000 1.131 118 R CA 1.359 57.445 56.100 -0.023 0.000 0.960 118 R CB -0.580 29.712 30.300 -0.014 0.000 0.856 118 R HN 0.487 nan 8.270 nan 0.000 0.436 119 A N 0.949 123.747 122.820 -0.036 0.000 1.930 119 A HA -0.004 4.316 4.320 0.001 0.000 0.217 119 A C 2.196 179.750 177.584 -0.051 0.000 1.175 119 A CA 1.561 53.573 52.037 -0.042 0.000 0.627 119 A CB -0.335 18.639 19.000 -0.044 0.000 0.815 119 A HN 0.386 nan 8.150 nan 0.000 0.443 120 A N -1.630 121.155 122.820 -0.059 0.000 2.147 120 A HA 0.309 4.630 4.320 0.001 0.000 0.211 120 A C 0.806 178.346 177.584 -0.074 0.000 1.160 120 A CA 1.115 53.113 52.037 -0.066 0.000 0.781 120 A CB -0.142 18.816 19.000 -0.069 0.000 0.842 120 A HN 0.563 nan 8.150 nan 0.000 0.475 121 D N -1.292 119.061 120.400 -0.080 0.000 2.716 121 D HA -0.122 4.519 4.640 0.001 0.000 0.239 121 D C -0.781 175.414 176.300 -0.175 0.000 1.125 121 D CA 0.834 54.767 54.000 -0.112 0.000 0.681 121 D CB -1.582 39.163 40.800 -0.091 0.000 1.070 121 D HN 0.195 nan 8.370 nan 0.000 0.432 122 V N 2.166 121.980 119.914 -0.167 0.000 2.656 122 V HA 0.382 4.502 4.120 0.001 0.000 0.307 122 V C 0.288 176.280 176.094 -0.169 0.000 1.051 122 V CA -0.919 61.270 62.300 -0.184 0.000 0.893 122 V CB 2.023 33.803 31.823 -0.072 0.000 0.999 122 V HN 0.238 nan 8.190 nan 0.000 0.426 123 H N 4.683 123.762 119.070 0.014 0.000 2.683 123 H HA 0.507 5.063 4.556 0.001 0.000 0.339 123 H C -0.471 174.867 175.328 0.016 0.000 1.081 123 H CA 0.080 56.135 56.048 0.013 0.000 1.432 123 H CB 1.237 31.008 29.762 0.015 0.000 1.462 123 H HN 0.408 nan 8.280 nan 0.000 0.557 124 I N 3.079 123.731 120.570 0.138 0.000 2.466 124 I HA 0.135 4.305 4.170 0.001 0.000 0.289 124 I C -0.234 175.909 176.117 0.045 0.000 1.026 124 I CA -0.882 60.463 61.300 0.075 0.000 1.078 124 I CB 2.141 40.170 38.000 0.048 0.000 1.249 124 I HN 0.130 nan 8.210 nan 0.000 0.429 125 V N 5.616 125.543 119.914 0.022 0.000 2.383 125 V HA 0.541 4.662 4.120 0.001 0.000 0.275 125 V C 0.632 176.707 176.094 -0.031 0.000 1.036 125 V CA -0.413 61.880 62.300 -0.011 0.000 0.889 125 V CB 1.359 33.170 31.823 -0.020 0.000 0.985 125 V HN 0.855 nan 8.190 nan 0.000 0.459 126 A N 4.390 127.188 122.820 -0.037 0.000 2.271 126 A HA 0.929 5.250 4.320 0.001 0.000 0.288 126 A C 0.215 177.761 177.584 -0.064 0.000 1.094 126 A CA 0.038 52.048 52.037 -0.044 0.000 0.828 126 A CB 0.991 19.974 19.000 -0.028 0.000 1.091 126 A HN 1.259 nan 8.150 nan 0.000 0.493 127 A N -0.350 122.431 122.820 -0.066 0.000 2.386 127 A HA 0.824 5.145 4.320 0.001 0.000 0.308 127 A C 0.008 177.549 177.584 -0.072 0.000 1.128 127 A CA 0.012 51.998 52.037 -0.084 0.000 0.789 127 A CB 1.419 20.360 19.000 -0.098 0.000 1.325 127 A HN 1.210 nan 8.150 nan 0.000 0.437 128 T N -1.297 113.180 114.554 -0.128 0.000 2.807 128 T HA 0.799 5.149 4.350 0.001 0.000 0.277 128 T C 0.310 174.848 174.700 -0.270 0.000 1.006 128 T CA 0.902 62.901 62.100 -0.168 0.000 1.006 128 T CB 1.165 69.887 68.868 -0.243 0.000 1.274 128 T HN 2.702 nan 8.240 nan 0.000 0.569 129 G N -0.104 108.415 108.800 -0.468 0.000 2.466 129 G HA2 0.122 4.082 3.960 0.001 0.000 0.316 129 G HA3 0.122 4.082 3.960 0.001 0.000 0.316 129 G C -1.889 173.090 174.900 0.133 0.000 1.270 129 G CA -0.397 44.333 45.100 -0.617 0.000 0.982 129 G HN 0.901 nan 8.290 nan 0.000 0.506 130 L N -1.273 120.107 121.223 0.262 0.000 2.445 130 L HA 0.654 4.995 4.340 0.001 0.000 0.262 130 L C 0.072 177.184 176.870 0.405 0.000 0.974 130 L CA -0.753 54.346 54.840 0.432 0.000 0.822 130 L CB 2.219 44.609 42.059 0.551 0.000 1.339 130 L HN 0.830 nan 8.230 nan 0.000 0.409 131 W N 2.385 123.768 121.300 0.139 0.000 1.941 131 W HA 0.334 4.994 4.660 0.001 0.000 0.629 131 W C 0.854 177.415 176.519 0.069 0.000 1.517 131 W CA -0.078 57.281 57.345 0.023 0.000 1.502 131 W CB 0.256 29.625 29.460 -0.151 0.000 3.266 131 W HN 0.358 nan 8.180 nan 0.000 0.765 132 F N 0.413 120.015 119.950 -0.579 0.000 2.639 132 F HA 0.311 4.839 4.527 0.001 0.000 0.300 132 F C 0.266 175.881 175.800 -0.308 0.000 1.109 132 F CA -0.378 57.318 58.000 -0.507 0.000 1.335 132 F CB -0.453 38.149 39.000 -0.665 0.000 1.014 132 F HN -0.003 nan 8.300 nan 0.000 0.537 133 D N 2.517 122.848 120.400 -0.116 0.000 3.010 133 D HA 0.267 4.908 4.640 0.001 0.000 0.347 133 D C -2.740 173.639 176.300 0.133 0.000 1.340 133 D CA -2.210 51.816 54.000 0.043 0.000 0.858 133 D CB 0.517 41.371 40.800 0.090 0.000 1.111 133 D HN 0.048 nan 8.370 nan 0.000 0.482 134 P HA 0.278 nan 4.420 nan 0.000 0.275 134 P C -2.628 174.703 177.300 0.053 0.000 1.227 134 P CA -1.194 61.994 63.100 0.146 0.000 0.781 134 P CB 0.789 32.559 31.700 0.118 0.000 0.906 135 P HA 0.244 nan 4.420 nan 0.000 0.279 135 P C 1.320 178.600 177.300 -0.033 0.000 1.276 135 P CA -0.562 62.563 63.100 0.042 0.000 0.801 135 P CB 1.007 32.766 31.700 0.099 0.000 1.127 136 L N -0.001 121.197 121.223 -0.041 0.000 2.051 136 L HA -0.245 4.096 4.340 0.001 0.000 0.214 136 L C 2.390 179.209 176.870 -0.085 0.000 1.076 136 L CA 1.970 56.765 54.840 -0.075 0.000 0.758 136 L CB -0.973 41.059 42.059 -0.044 0.000 0.890 136 L HN 0.377 nan 8.230 nan 0.000 0.433 137 S N -1.112 114.557 115.700 -0.051 0.000 2.442 137 S HA -0.121 4.349 4.470 0.001 0.000 0.236 137 S C 1.850 176.386 174.600 -0.107 0.000 1.007 137 S CA 1.084 59.242 58.200 -0.069 0.000 0.965 137 S CB -0.034 63.132 63.200 -0.056 0.000 0.773 137 S HN 0.297 nan 8.310 nan 0.000 0.504 138 M N 0.779 120.315 119.600 -0.108 0.000 2.412 138 M HA 0.185 4.665 4.480 0.001 0.000 0.263 138 M C 1.900 178.077 176.300 -0.206 0.000 1.122 138 M CA 0.894 56.136 55.300 -0.097 0.000 1.179 138 M CB -1.017 31.589 32.600 0.009 0.000 1.335 138 M HN 0.186 nan 8.290 nan 0.000 0.465 139 R N 0.601 120.806 120.500 -0.492 0.000 2.200 139 R HA -0.077 4.264 4.340 0.001 0.000 0.234 139 R C 1.576 177.614 176.300 -0.437 0.000 1.127 139 R CA 0.952 56.470 56.100 -0.971 0.000 0.989 139 R CB -0.559 29.336 30.300 -0.674 0.000 0.869 139 R HN 0.362 nan 8.270 nan 0.000 0.459 140 L N 0.625 121.744 121.223 -0.174 0.000 2.628 140 L HA 0.139 4.480 4.340 0.001 0.000 0.229 140 L C 0.466 177.350 176.870 0.023 0.000 1.137 140 L CA -0.210 54.599 54.840 -0.052 0.000 0.909 140 L CB -0.026 42.002 42.059 -0.052 0.000 1.137 140 L HN -0.036 nan 8.230 nan 0.000 0.470 141 R N 0.981 121.529 120.500 0.080 0.000 2.531 141 R HA 0.294 4.635 4.340 0.001 0.000 0.273 141 R C 0.484 176.863 176.300 0.133 0.000 1.070 141 R CA -0.046 56.109 56.100 0.092 0.000 1.112 141 R CB 1.088 31.421 30.300 0.055 0.000 1.049 141 R HN 0.111 nan 8.270 nan 0.000 0.508 142 S N -0.410 115.324 115.700 0.056 0.000 2.707 142 S HA 0.087 4.557 4.470 0.001 0.000 0.276 142 S C 1.230 175.832 174.600 0.004 0.000 1.179 142 S CA -0.749 57.474 58.200 0.038 0.000 0.992 142 S CB 1.338 64.548 63.200 0.017 0.000 1.030 142 S HN 0.414 nan 8.310 nan 0.000 0.554 143 V N 1.012 120.921 119.914 -0.008 0.000 2.392 143 V HA -0.159 3.962 4.120 0.001 0.000 0.249 143 V C 2.269 178.340 176.094 -0.037 0.000 1.059 143 V CA 2.540 64.821 62.300 -0.032 0.000 1.051 143 V CB -1.177 30.635 31.823 -0.018 0.000 0.658 143 V HN 0.942 nan 8.190 nan 0.000 0.455 144 E N 0.121 120.308 120.200 -0.022 0.000 2.077 144 E HA -0.201 4.150 4.350 0.001 0.000 0.193 144 E C 2.165 178.742 176.600 -0.040 0.000 0.989 144 E CA 1.745 58.132 56.400 -0.023 0.000 0.800 144 E CB -0.224 29.469 29.700 -0.012 0.000 0.746 144 E HN 0.738 nan 8.360 nan 0.000 0.452 145 E N 0.171 120.347 120.200 -0.039 0.000 2.051 145 E HA -0.153 4.198 4.350 0.001 0.000 0.192 145 E C 2.038 178.581 176.600 -0.095 0.000 0.991 145 E CA 0.918 57.288 56.400 -0.050 0.000 0.799 145 E CB -0.117 29.561 29.700 -0.037 0.000 0.748 145 E HN 0.203 nan 8.360 nan 0.000 0.449 146 L N 0.611 121.746 121.223 -0.147 0.000 2.083 146 L HA -0.188 4.152 4.340 0.001 0.000 0.209 146 L C 2.529 179.079 176.870 -0.532 0.000 1.083 146 L CA 1.185 55.811 54.840 -0.357 0.000 0.752 146 L CB -0.808 41.030 42.059 -0.369 0.000 0.899 146 L HN 0.190 nan 8.230 nan 0.000 0.433 147 T N -1.159 113.242 114.554 -0.255 0.000 2.720 147 T HA -0.227 4.123 4.350 0.001 0.000 0.268 147 T C 1.958 176.614 174.700 -0.073 0.000 1.037 147 T CA 1.204 63.229 62.100 -0.124 0.000 1.144 147 T CB -0.169 68.684 68.868 -0.026 0.000 0.864 147 T HN 0.238 nan 8.240 nan 0.000 0.444 148 Q N 0.087 119.851 119.800 -0.060 0.000 2.084 148 Q HA 0.016 4.356 4.340 0.001 0.000 0.202 148 Q C 1.989 178.007 176.000 0.030 0.000 0.978 148 Q CA 1.148 56.945 55.803 -0.010 0.000 0.844 148 Q CB -0.757 27.975 28.738 -0.009 0.000 0.898 148 Q HN 0.583 nan 8.270 nan 0.000 0.426 149 F N 0.255 120.102 119.950 -0.171 0.000 2.146 149 F HA -0.176 4.351 4.527 0.001 0.000 0.298 149 F C 1.649 177.499 175.800 0.084 0.000 1.096 149 F CA 0.940 58.876 58.000 -0.107 0.000 1.275 149 F CB -0.312 38.568 39.000 -0.200 0.000 1.008 149 F HN -0.037 nan 8.300 nan 0.000 0.480 150 F N 0.511 120.387 119.950 -0.124 0.000 2.171 150 F HA -0.125 4.403 4.527 0.001 0.000 0.300 150 F C 2.300 177.996 175.800 -0.174 0.000 1.090 150 F CA 0.894 58.760 58.000 -0.223 0.000 1.293 150 F CB -1.597 37.367 39.000 -0.061 0.000 1.013 150 F HN 0.006 nan 8.300 nan 0.000 0.486 151 L N -0.429 120.857 121.223 0.106 0.000 2.083 151 L HA -0.177 4.164 4.340 0.001 0.000 0.209 151 L C 2.718 179.600 176.870 0.020 0.000 1.083 151 L CA 1.209 56.080 54.840 0.051 0.000 0.752 151 L CB -0.618 41.466 42.059 0.041 0.000 0.899 151 L HN 0.034 nan 8.230 nan 0.000 0.433 152 R N 0.721 121.219 120.500 -0.003 0.000 2.094 152 R HA -0.227 4.114 4.340 0.001 0.000 0.239 152 R C 2.044 178.365 176.300 0.036 0.000 1.137 152 R CA 2.070 58.184 56.100 0.024 0.000 0.943 152 R CB -0.253 30.055 30.300 0.013 0.000 0.850 152 R HN 0.447 nan 8.270 nan 0.000 0.433 153 E N -0.020 120.117 120.200 -0.104 0.000 2.153 153 E HA -0.181 4.170 4.350 0.001 0.000 0.194 153 E C 2.086 178.654 176.600 -0.054 0.000 0.988 153 E CA 1.430 57.767 56.400 -0.105 0.000 0.811 153 E CB -0.068 29.486 29.700 -0.243 0.000 0.746 153 E HN 0.497 nan 8.360 nan 0.000 0.466 154 I N 0.645 121.189 120.570 -0.043 0.000 2.339 154 I HA -0.220 3.951 4.170 0.001 0.000 0.245 154 I C 2.347 178.456 176.117 -0.013 0.000 1.096 154 I CA 0.991 62.268 61.300 -0.037 0.000 1.408 154 I CB -0.060 37.918 38.000 -0.037 0.000 1.092 154 I HN 0.024 nan 8.210 nan 0.000 0.423 155 Q N -0.546 119.267 119.800 0.021 0.000 2.134 155 Q HA -0.119 4.222 4.340 0.001 0.000 0.195 155 Q C 2.018 178.062 176.000 0.073 0.000 0.958 155 Q CA 1.209 57.036 55.803 0.040 0.000 0.840 155 Q CB -0.173 28.594 28.738 0.050 0.000 0.918 155 Q HN 0.444 nan 8.270 nan 0.000 0.467 156 Y N 0.408 120.695 120.300 -0.021 0.000 2.231 156 Y HA 0.207 4.758 4.550 0.001 0.000 0.294 156 Y C 0.751 176.643 175.900 -0.013 0.000 1.120 156 Y CA 1.540 59.633 58.100 -0.012 0.000 1.141 156 Y CB 0.406 38.864 38.460 -0.004 0.000 1.022 156 Y HN 0.130 nan 8.280 nan 0.000 0.523 157 G N -0.010 108.802 108.800 0.019 0.000 2.357 157 G HA2 -0.001 3.960 3.960 0.001 0.000 0.643 157 G HA3 -0.001 3.960 3.960 0.001 0.000 0.643 157 G C -1.633 173.281 174.900 0.024 0.000 1.358 157 G CA -0.555 44.502 45.100 -0.072 0.000 0.986 157 G HN 0.201 nan 8.290 nan 0.000 0.620 158 I N 2.012 122.585 120.570 0.006 0.000 2.371 158 I HA 0.357 4.527 4.170 0.001 0.000 0.290 158 I C 1.140 177.312 176.117 0.091 0.000 1.028 158 I CA 0.285 61.621 61.300 0.061 0.000 1.345 158 I CB 0.858 38.888 38.000 0.050 0.000 1.407 158 I HN 0.957 nan 8.210 nan 0.000 0.501 159 E N 3.588 123.883 120.200 0.158 0.000 3.304 159 E HA -0.317 4.033 4.350 0.001 0.000 0.365 159 E C 0.020 176.716 176.600 0.161 0.000 1.512 159 E CA 1.797 58.298 56.400 0.168 0.000 1.642 159 E CB -0.501 29.280 29.700 0.134 0.000 1.738 159 E HN 0.928 nan 8.360 nan 0.000 0.483 160 D N 0.114 120.577 120.400 0.105 0.000 2.462 160 D HA 0.034 4.674 4.640 0.001 0.000 0.221 160 D C 1.145 177.442 176.300 -0.005 0.000 1.173 160 D CA 0.991 55.032 54.000 0.069 0.000 0.831 160 D CB -0.029 40.819 40.800 0.079 0.000 1.001 160 D HN 0.415 nan 8.370 nan 0.000 0.499 161 T N -3.694 110.852 114.554 -0.015 0.000 3.043 161 T HA 0.248 4.598 4.350 0.001 0.000 0.263 161 T C 1.894 176.545 174.700 -0.081 0.000 1.094 161 T CA 1.062 63.142 62.100 -0.032 0.000 1.127 161 T CB -0.210 68.653 68.868 -0.009 0.000 0.905 161 T HN 0.329 nan 8.240 nan 0.000 0.490 162 G N 1.456 110.165 108.800 -0.151 0.000 2.205 162 G HA2 -0.223 3.737 3.960 0.001 0.000 0.261 162 G HA3 -0.223 3.737 3.960 0.001 0.000 0.261 162 G C 0.104 174.929 174.900 -0.124 0.000 0.980 162 G CA 0.120 45.104 45.100 -0.193 0.000 0.632 162 G HN 0.677 nan 8.290 nan 0.000 0.533 163 I N 1.927 122.450 120.570 -0.078 0.000 2.517 163 I HA 0.260 4.430 4.170 0.001 0.000 0.285 163 I C 1.020 177.105 176.117 -0.053 0.000 1.106 163 I CA -0.164 61.105 61.300 -0.052 0.000 1.402 163 I CB 0.479 38.462 38.000 -0.027 0.000 1.399 163 I HN 0.094 nan 8.210 nan 0.000 0.535 164 R N 5.353 125.820 120.500 -0.054 0.000 2.368 164 R HA 0.650 4.990 4.340 0.001 0.000 0.302 164 R C -0.164 176.104 176.300 -0.052 0.000 1.002 164 R CA -0.769 55.299 56.100 -0.053 0.000 0.929 164 R CB 1.292 31.559 30.300 -0.054 0.000 1.073 164 R HN 0.701 nan 8.270 nan 0.000 0.464 165 A N 1.369 124.154 122.820 -0.058 0.000 2.462 165 A HA 0.336 4.656 4.320 0.001 0.000 0.243 165 A C 1.053 178.588 177.584 -0.083 0.000 1.076 165 A CA 0.037 52.030 52.037 -0.072 0.000 0.773 165 A CB 0.368 19.313 19.000 -0.091 0.000 1.010 165 A HN 0.953 nan 8.150 nan 0.000 0.493 166 G N 0.737 109.483 108.800 -0.090 0.000 3.192 166 G HA2 0.452 4.413 3.960 0.001 0.000 0.239 166 G HA3 0.452 4.413 3.960 0.001 0.000 0.239 166 G C 0.048 174.862 174.900 -0.142 0.000 1.084 166 G CA 0.361 45.397 45.100 -0.106 0.000 0.784 166 G HN 0.736 nan 8.290 nan 0.000 0.540 167 I N -0.538 119.947 120.570 -0.141 0.000 2.984 167 I HA 0.528 4.699 4.170 0.001 0.000 0.303 167 I C -1.462 174.559 176.117 -0.159 0.000 1.381 167 I CA -1.157 60.046 61.300 -0.162 0.000 0.988 167 I CB 2.397 40.320 38.000 -0.129 0.000 1.307 167 I HN -0.121 nan 8.210 nan 0.000 0.460 171 A N 0.882 123.873 122.820 0.285 0.000 2.594 171 A HA 1.058 5.378 4.320 0.001 0.000 0.295 171 A C -0.395 177.312 177.584 0.206 0.000 1.071 171 A CA -0.079 52.141 52.037 0.306 0.000 0.685 171 A CB 1.843 21.006 19.000 0.271 0.000 1.285 171 A HN 2.621 nan 8.150 nan 0.000 0.405 172 T N -1.491 113.191 114.554 0.213 0.000 2.909 172 T HA 0.718 5.068 4.350 0.001 0.000 0.299 172 T C -0.400 174.364 174.700 0.106 0.000 1.073 172 T CA 0.001 62.165 62.100 0.108 0.000 0.999 172 T CB 1.567 70.467 68.868 0.054 0.000 1.098 172 T HN 1.478 nan 8.240 nan 0.000 0.477 173 T N -0.595 113.945 114.554 -0.023 0.000 3.466 173 T HA 0.683 5.033 4.350 0.001 0.000 0.297 173 T C 0.945 175.597 174.700 -0.081 0.000 1.640 173 T CA -0.038 62.001 62.100 -0.101 0.000 1.631 173 T CB -0.242 68.431 68.868 -0.325 0.000 0.928 173 T HN 1.904 nan 8.240 nan 0.000 0.688 174 G N 1.920 110.693 108.800 -0.045 0.000 2.484 174 G HA2 -0.176 3.785 3.960 0.001 0.000 0.225 174 G HA3 -0.176 3.785 3.960 0.001 0.000 0.225 174 G C -0.532 174.343 174.900 -0.042 0.000 1.250 174 G CA -0.650 44.417 45.100 -0.054 0.000 0.926 174 G HN 0.753 nan 8.290 nan 0.000 0.581 175 K N 1.338 121.712 120.400 -0.043 0.000 2.447 175 K HA 0.481 4.802 4.320 0.001 0.000 0.281 175 K C 0.982 177.567 176.600 -0.026 0.000 1.031 175 K CA 0.341 56.607 56.287 -0.035 0.000 1.019 175 K CB 0.123 32.604 32.500 -0.032 0.000 0.918 175 K HN 1.341 nan 8.250 nan 0.000 0.476 176 A N 3.875 126.680 122.820 -0.025 0.000 2.565 176 A HA 0.036 4.357 4.320 0.001 0.000 0.237 176 A C 0.470 178.054 177.584 -0.001 0.000 1.053 176 A CA 0.201 52.229 52.037 -0.015 0.000 0.755 176 A CB -0.125 18.855 19.000 -0.033 0.000 0.980 176 A HN 0.854 nan 8.150 nan 0.000 0.506 177 T N 0.792 115.360 114.554 0.024 0.000 2.816 177 T HA 0.458 4.808 4.350 0.001 0.000 0.282 177 T C -1.914 172.818 174.700 0.054 0.000 0.993 177 T CA -1.358 60.770 62.100 0.047 0.000 0.994 177 T CB 0.670 69.590 68.868 0.087 0.000 1.025 177 T HN 0.347 nan 8.240 nan 0.000 0.529 178 P HA -0.004 nan 4.420 nan 0.000 0.218 178 P C 1.174 178.529 177.300 0.093 0.000 1.149 178 P CA 0.582 63.720 63.100 0.063 0.000 0.817 178 P CB -0.132 31.608 31.700 0.066 0.000 0.785 179 F N 0.833 120.796 119.950 0.022 0.000 2.146 179 F HA -0.136 4.392 4.527 0.001 0.000 0.298 179 F C 2.230 178.062 175.800 0.054 0.000 1.096 179 F CA 1.568 59.590 58.000 0.037 0.000 1.275 179 F CB -0.765 38.259 39.000 0.040 0.000 1.008 179 F HN -0.147 nan 8.300 nan 0.000 0.480 180 Q N 0.083 119.900 119.800 0.028 0.000 2.135 180 Q HA -0.230 4.110 4.340 0.001 0.000 0.204 180 Q C 2.075 178.012 176.000 -0.105 0.000 0.981 180 Q CA 2.035 57.808 55.803 -0.050 0.000 0.856 180 Q CB -0.296 28.467 28.738 0.041 0.000 0.902 180 Q HN 0.560 nan 8.270 nan 0.000 0.425 181 E N 0.378 120.532 120.200 -0.077 0.000 2.110 181 E HA -0.166 4.184 4.350 0.001 0.000 0.193 181 E C 2.005 178.548 176.600 -0.096 0.000 0.988 181 E CA 0.760 57.114 56.400 -0.077 0.000 0.804 181 E CB -0.038 29.634 29.700 -0.048 0.000 0.745 181 E HN 0.337 nan 8.360 nan 0.000 0.458 182 L N 0.515 121.644 121.223 -0.157 0.000 2.017 182 L HA -0.182 4.158 4.340 0.001 0.000 0.208 182 L C 2.499 179.268 176.870 -0.168 0.000 1.073 182 L CA 0.905 55.644 54.840 -0.168 0.000 0.745 182 L CB -0.595 41.315 42.059 -0.248 0.000 0.894 182 L HN 0.095 nan 8.230 nan 0.000 0.432 183 V N -0.103 119.634 119.914 -0.294 0.000 2.332 183 V HA -0.303 3.818 4.120 0.001 0.000 0.248 183 V C 2.473 178.637 176.094 0.118 0.000 1.055 183 V CA 1.495 63.739 62.300 -0.093 0.000 1.038 183 V CB -0.471 31.280 31.823 -0.120 0.000 0.651 183 V HN 0.264 nan 8.190 nan 0.000 0.450 184 L N -0.345 120.916 121.223 0.064 0.000 2.083 184 L HA -0.136 4.205 4.340 0.001 0.000 0.209 184 L C 2.376 179.389 176.870 0.238 0.000 1.083 184 L CA 1.775 56.712 54.840 0.162 0.000 0.752 184 L CB -0.872 41.134 42.059 -0.089 0.000 0.899 184 L HN 0.295 nan 8.230 nan 0.000 0.433 185 K N -1.018 119.453 120.400 0.118 0.000 2.057 185 K HA -0.086 4.234 4.320 0.001 0.000 0.206 185 K C 2.114 178.802 176.600 0.147 0.000 1.050 185 K CA 1.295 57.655 56.287 0.122 0.000 0.935 185 K CB -0.308 32.223 32.500 0.052 0.000 0.715 185 K HN 0.304 nan 8.250 nan 0.000 0.439 186 A N 1.498 124.400 122.820 0.137 0.000 1.933 186 A HA -0.096 4.224 4.320 0.001 0.000 0.218 186 A C 2.334 180.113 177.584 0.325 0.000 1.175 186 A CA 1.785 53.919 52.037 0.162 0.000 0.628 186 A CB -0.550 18.477 19.000 0.045 0.000 0.814 186 A HN 0.337 nan 8.150 nan 0.000 0.444 187 A N -0.209 122.842 122.820 0.384 0.000 1.929 187 A HA 0.243 4.564 4.320 0.001 0.000 0.216 187 A C 2.476 180.160 177.584 0.166 0.000 1.176 187 A CA 1.792 54.005 52.037 0.292 0.000 0.628 187 A CB -0.905 18.231 19.000 0.228 0.000 0.816 187 A HN 0.971 nan 8.150 nan 0.000 0.444 188 A N 0.163 123.107 122.820 0.208 0.000 1.902 188 A HA -0.159 4.162 4.320 0.001 0.000 0.217 188 A C 2.224 179.863 177.584 0.092 0.000 1.181 188 A CA 1.536 53.653 52.037 0.133 0.000 0.623 188 A CB -0.443 18.709 19.000 0.254 0.000 0.818 188 A HN 0.553 nan 8.150 nan 0.000 0.443 189 R N -0.445 120.124 120.500 0.115 0.000 2.115 189 R HA 0.006 4.346 4.340 0.001 0.000 0.230 189 R C 2.335 178.679 176.300 0.073 0.000 1.111 189 R CA 1.103 57.252 56.100 0.082 0.000 0.976 189 R CB -0.396 29.949 30.300 0.076 0.000 0.870 189 R HN 0.496 nan 8.270 nan 0.000 0.445 190 A N 0.295 123.181 122.820 0.109 0.000 1.968 190 A HA -0.110 4.211 4.320 0.001 0.000 0.217 190 A C 2.147 179.750 177.584 0.031 0.000 1.169 190 A CA 1.435 53.528 52.037 0.094 0.000 0.638 190 A CB -0.391 18.721 19.000 0.186 0.000 0.812 190 A HN 0.279 nan 8.150 nan 0.000 0.446 191 S N -0.321 115.383 115.700 0.006 0.000 2.368 191 S HA -0.090 4.381 4.470 0.001 0.000 0.224 191 S C 1.945 176.523 174.600 -0.038 0.000 1.029 191 S CA 1.312 59.484 58.200 -0.046 0.000 0.988 191 S CB -0.487 62.660 63.200 -0.088 0.000 0.838 191 S HN 0.495 nan 8.310 nan 0.000 0.462 192 L N 0.954 122.169 121.223 -0.014 0.000 2.042 192 L HA -0.105 4.235 4.340 0.001 0.000 0.210 192 L C 2.926 179.791 176.870 -0.008 0.000 1.076 192 L CA 1.449 56.284 54.840 -0.009 0.000 0.749 192 L CB -0.602 41.463 42.059 0.010 0.000 0.893 192 L HN 0.453 nan 8.230 nan 0.000 0.432 193 A N -0.768 122.053 122.820 0.000 0.000 1.970 193 A HA -0.136 4.185 4.320 0.001 0.000 0.216 193 A C 2.303 179.881 177.584 -0.010 0.000 1.170 193 A CA 1.842 53.879 52.037 -0.000 0.000 0.645 193 A CB -0.526 18.480 19.000 0.011 0.000 0.816 193 A HN 0.515 nan 8.150 nan 0.000 0.447 194 T N -6.072 108.470 114.554 -0.019 0.000 3.000 194 T HA 0.422 4.773 4.350 0.001 0.000 0.248 194 T C 1.490 176.159 174.700 -0.051 0.000 1.034 194 T CA 1.167 63.248 62.100 -0.032 0.000 1.060 194 T CB 0.331 69.179 68.868 -0.033 0.000 0.983 194 T HN 1.628 nan 8.240 nan 0.000 0.482 195 G N 0.907 109.671 108.800 -0.061 0.000 2.175 195 G HA2 -0.214 3.746 3.960 0.001 0.000 0.244 195 G HA3 -0.214 3.746 3.960 0.001 0.000 0.244 195 G C 0.089 174.918 174.900 -0.118 0.000 0.982 195 G CA -0.017 45.036 45.100 -0.079 0.000 0.641 195 G HN 0.708 nan 8.290 nan 0.000 0.527 196 V N 3.446 123.284 119.914 -0.125 0.000 2.686 196 V HA 0.442 4.562 4.120 0.001 0.000 0.295 196 V C -0.949 175.010 176.094 -0.225 0.000 1.055 196 V CA -0.863 61.332 62.300 -0.176 0.000 1.050 196 V CB 1.417 33.156 31.823 -0.140 0.000 0.984 196 V HN 0.259 nan 8.190 nan 0.000 0.482 197 P HA 0.270 nan 4.420 nan 0.000 0.276 197 P C -1.014 176.124 177.300 -0.271 0.000 1.252 197 P CA -0.198 62.641 63.100 -0.435 0.000 0.802 197 P CB 0.987 32.009 31.700 -1.130 0.000 1.035 198 V N 0.561 120.392 119.914 -0.138 0.000 2.555 198 V HA 0.513 4.634 4.120 0.001 0.000 0.302 198 V C 0.374 176.550 176.094 0.137 0.000 1.038 198 V CA -0.223 62.038 62.300 -0.064 0.000 0.887 198 V CB 1.659 33.351 31.823 -0.218 0.000 0.991 198 V HN 0.633 nan 8.190 nan 0.000 0.434 199 T N 2.958 117.599 114.554 0.145 0.000 2.861 199 T HA 0.687 5.037 4.350 0.001 0.000 0.287 199 T C -0.301 174.503 174.700 0.173 0.000 1.003 199 T CA -0.151 62.067 62.100 0.195 0.000 0.977 199 T CB 1.408 70.405 68.868 0.214 0.000 0.996 199 T HN 1.044 nan 8.240 nan 0.000 0.448 200 T N 1.337 115.999 114.554 0.179 0.000 2.930 200 T HA 0.590 4.940 4.350 0.001 0.000 0.290 200 T C -0.766 174.067 174.700 0.222 0.000 1.052 200 T CA -0.763 61.476 62.100 0.233 0.000 1.017 200 T CB 1.390 70.415 68.868 0.262 0.000 1.137 200 T HN 0.768 nan 8.240 nan 0.000 0.511 201 H N 0.288 119.498 119.070 0.233 0.000 2.459 201 H HA 0.659 5.215 4.556 0.001 0.000 0.332 201 H C -0.218 175.281 175.328 0.285 0.000 1.094 201 H CA -0.314 55.938 56.048 0.339 0.000 1.224 201 H CB 1.355 31.458 29.762 0.568 0.000 1.449 201 H HN 1.048 nan 8.280 nan 0.000 0.484 202 T N 1.665 116.244 114.554 0.041 0.000 2.883 202 T HA 0.652 5.003 4.350 0.001 0.000 0.296 202 T C -0.533 174.117 174.700 -0.084 0.000 1.117 202 T CA -0.815 61.324 62.100 0.065 0.000 1.006 202 T CB 1.469 70.382 68.868 0.074 0.000 1.191 202 T HN 0.718 nan 8.240 nan 0.000 0.508 203 A N 0.897 123.703 122.820 -0.023 0.000 2.880 203 A HA 0.735 5.055 4.320 0.001 0.000 0.328 203 A C 1.623 179.157 177.584 -0.084 0.000 1.440 203 A CA -0.185 51.811 52.037 -0.068 0.000 1.068 203 A CB -0.822 18.143 19.000 -0.058 0.000 1.163 203 A HN 1.350 nan 8.150 nan 0.000 0.510 204 A N 1.749 124.525 122.820 -0.073 0.000 1.903 204 A HA -0.197 4.124 4.320 0.001 0.000 0.219 204 A C 2.498 179.949 177.584 -0.222 0.000 1.191 204 A CA 2.516 54.511 52.037 -0.069 0.000 0.638 204 A CB -0.868 18.148 19.000 0.028 0.000 0.823 204 A HN 1.598 nan 8.150 nan 0.000 0.451 205 S N -0.862 114.743 115.700 -0.158 0.000 2.469 205 S HA -0.164 4.307 4.470 0.001 0.000 0.238 205 S C 1.503 175.981 174.600 -0.204 0.000 0.998 205 S CA 1.359 59.460 58.200 -0.166 0.000 0.957 205 S CB -0.357 62.782 63.200 -0.101 0.000 0.764 205 S HN 0.690 nan 8.310 nan 0.000 0.514 206 Q N 0.189 119.868 119.800 -0.202 0.000 2.247 206 Q HA 0.297 4.638 4.340 0.001 0.000 0.204 206 Q C -0.193 175.661 176.000 -0.244 0.000 0.872 206 Q CA -0.248 55.445 55.803 -0.183 0.000 0.951 206 Q CB 0.203 28.870 28.738 -0.118 0.000 1.099 206 Q HN 0.533 nan 8.270 nan 0.000 0.501 207 R N 0.742 120.975 120.500 -0.445 0.000 3.651 207 R HA -0.172 4.169 4.340 0.001 0.000 0.292 207 R C -0.132 176.077 176.300 -0.152 0.000 1.161 207 R CA 0.475 56.207 56.100 -0.614 0.000 0.787 207 R CB -1.422 28.610 30.300 -0.447 0.000 1.249 207 R HN 0.287 nan 8.270 nan 0.000 0.476 208 D N -0.264 120.086 120.400 -0.083 0.000 2.203 208 D HA -0.130 4.510 4.640 0.001 0.000 0.199 208 D C 1.960 178.289 176.300 0.048 0.000 0.997 208 D CA 1.795 55.793 54.000 -0.003 0.000 0.863 208 D CB -0.317 40.492 40.800 0.014 0.000 0.928 208 D HN 0.625 nan 8.370 nan 0.000 0.458 209 G N 0.473 109.376 108.800 0.171 0.000 2.450 209 G HA2 -0.292 3.668 3.960 0.001 0.000 0.220 209 G HA3 -0.292 3.668 3.960 0.001 0.000 0.220 209 G C 1.519 176.403 174.900 -0.028 0.000 1.130 209 G CA 0.691 45.831 45.100 0.068 0.000 0.760 209 G HN 0.320 nan 8.290 nan 0.000 0.557 210 E N 0.051 120.300 120.200 0.082 0.000 2.051 210 E HA -0.188 4.163 4.350 0.001 0.000 0.192 210 E C 2.640 179.216 176.600 -0.040 0.000 0.991 210 E CA 1.265 57.676 56.400 0.018 0.000 0.799 210 E CB -0.181 29.566 29.700 0.078 0.000 0.748 210 E HN 0.752 nan 8.360 nan 0.000 0.449 211 Q N 0.864 120.636 119.800 -0.046 0.000 2.167 211 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 211 Q C 1.857 177.760 176.000 -0.162 0.000 0.970 211 Q CA 1.194 56.949 55.803 -0.080 0.000 0.855 211 Q CB -0.067 28.630 28.738 -0.067 0.000 0.911 211 Q HN 0.324 nan 8.270 nan 0.000 0.438 212 Q N 0.608 120.286 119.800 -0.204 0.000 2.079 212 Q HA -0.083 4.258 4.340 0.001 0.000 0.200 212 Q C 2.286 177.988 176.000 -0.497 0.000 0.974 212 Q CA 1.441 56.988 55.803 -0.427 0.000 0.840 212 Q CB -0.207 28.368 28.738 -0.272 0.000 0.898 212 Q HN 0.560 nan 8.270 nan 0.000 0.430 213 A N 1.405 124.094 122.820 -0.218 0.000 1.908 213 A HA -0.187 4.134 4.320 0.001 0.000 0.218 213 A C 2.344 179.962 177.584 0.058 0.000 1.181 213 A CA 1.735 53.745 52.037 -0.045 0.000 0.627 213 A CB -0.913 17.952 19.000 -0.226 0.000 0.818 213 A HN 0.407 nan 8.150 nan 0.000 0.445 214 A N -0.178 122.625 122.820 -0.028 0.000 1.883 214 A HA -0.133 4.187 4.320 0.001 0.000 0.217 214 A C 2.106 179.685 177.584 -0.008 0.000 1.186 214 A CA 1.751 53.789 52.037 0.001 0.000 0.624 214 A CB -0.648 18.340 19.000 -0.020 0.000 0.822 214 A HN 0.495 nan 8.150 nan 0.000 0.444 215 I N -1.705 118.795 120.570 -0.116 0.000 2.252 215 I HA -0.207 3.963 4.170 0.001 0.000 0.245 215 I C 2.193 178.320 176.117 0.017 0.000 1.102 215 I CA 1.107 62.337 61.300 -0.117 0.000 1.385 215 I CB -0.368 37.489 38.000 -0.238 0.000 1.064 215 I HN 0.270 nan 8.210 nan 0.000 0.414 216 F N 1.170 121.165 119.950 0.075 0.000 2.134 216 F HA -0.173 4.355 4.527 0.001 0.000 0.299 216 F C 2.534 178.391 175.800 0.096 0.000 1.097 216 F CA 1.249 59.308 58.000 0.098 0.000 1.264 216 F CB -1.047 38.045 39.000 0.153 0.000 1.001 216 F HN 0.130 nan 8.300 nan 0.000 0.479 217 E N -0.231 120.149 120.200 0.301 0.000 2.106 217 E HA -0.171 4.180 4.350 0.001 0.000 0.192 217 E C 2.296 178.972 176.600 0.127 0.000 0.984 217 E CA 1.483 58.000 56.400 0.195 0.000 0.806 217 E CB -0.312 29.495 29.700 0.179 0.000 0.750 217 E HN 0.385 nan 8.360 nan 0.000 0.458 218 S N 0.910 116.673 115.700 0.106 0.000 2.447 218 S HA -0.113 4.358 4.470 0.001 0.000 0.233 218 S C 1.630 176.277 174.600 0.079 0.000 1.006 218 S CA 0.746 58.990 58.200 0.073 0.000 0.957 218 S CB 0.012 63.240 63.200 0.048 0.000 0.773 218 S HN 0.124 nan 8.310 nan 0.000 0.507 219 E N 0.706 120.973 120.200 0.111 0.000 2.478 219 E HA 0.187 4.538 4.350 0.001 0.000 0.194 219 E C 1.404 178.056 176.600 0.087 0.000 1.045 219 E CA 0.585 57.047 56.400 0.104 0.000 0.868 219 E CB 0.076 29.860 29.700 0.141 0.000 0.885 219 E HN 0.751 nan 8.360 nan 0.000 0.505 220 G N 1.628 110.480 108.800 0.087 0.000 2.157 220 G HA2 -0.267 3.694 3.960 0.001 0.000 0.239 220 G HA3 -0.267 3.694 3.960 0.001 0.000 0.239 220 G C 0.065 174.996 174.900 0.052 0.000 0.982 220 G CA 0.269 45.405 45.100 0.060 0.000 0.650 220 G HN 0.250 nan 8.290 nan 0.000 0.527 221 L N 2.149 123.418 121.223 0.077 0.000 2.367 221 L HA 0.703 5.043 4.340 0.001 0.000 0.275 221 L C 0.943 177.824 176.870 0.017 0.000 1.129 221 L CA 0.344 55.207 54.840 0.037 0.000 0.839 221 L CB 1.388 43.458 42.059 0.019 0.000 1.133 221 L HN 0.319 nan 8.230 nan 0.000 0.453 222 S N 6.089 121.769 115.700 -0.033 0.000 2.505 222 S HA 0.320 4.791 4.470 0.001 0.000 0.276 222 S C -1.545 172.970 174.600 -0.142 0.000 1.274 222 S CA -1.062 57.093 58.200 -0.075 0.000 1.053 222 S CB 0.783 63.943 63.200 -0.067 0.000 0.919 222 S HN 0.626 nan 8.310 nan 0.000 0.490 223 P HA -0.105 nan 4.420 nan 0.000 0.219 223 P C 1.333 178.406 177.300 -0.377 0.000 1.146 223 P CA 1.136 63.814 63.100 -0.703 0.000 0.808 223 P CB -0.209 30.620 31.700 -1.453 0.000 0.779 224 S N -1.688 113.887 115.700 -0.209 0.000 2.555 224 S HA 0.004 4.475 4.470 0.001 0.000 0.230 224 S C 1.661 176.285 174.600 0.039 0.000 0.978 224 S CA 0.390 58.547 58.200 -0.071 0.000 0.934 224 S CB -0.591 62.577 63.200 -0.052 0.000 0.766 224 S HN 0.008 nan 8.310 nan 0.000 0.533 225 R N 0.733 121.234 120.500 0.002 0.000 2.334 225 R HA 0.377 4.717 4.340 0.001 0.000 0.216 225 R C -0.543 175.831 176.300 0.124 0.000 0.905 225 R CA 0.100 56.214 56.100 0.023 0.000 1.064 225 R CB 0.422 30.677 30.300 -0.075 0.000 1.046 225 R HN 0.350 nan 8.270 nan 0.000 0.508 226 V N 0.451 120.473 119.914 0.180 0.000 2.588 226 V HA 0.250 4.370 4.120 0.001 0.000 0.304 226 V C -0.385 175.849 176.094 0.234 0.000 1.042 226 V CA -1.272 61.158 62.300 0.216 0.000 0.877 226 V CB 2.405 34.336 31.823 0.180 0.000 0.996 226 V HN 0.093 nan 8.190 nan 0.000 0.425 227 C N 6.966 126.360 119.300 0.158 0.000 2.281 227 C HA 0.569 5.030 4.460 0.001 0.000 0.323 227 C C -0.010 174.995 174.990 0.025 0.000 1.270 227 C CA -0.637 58.343 59.018 -0.063 0.000 1.559 227 C CB -0.631 26.898 27.740 -0.351 0.000 2.239 227 C HN 0.718 nan 8.230 nan 0.000 0.488 228 I N 6.974 127.541 120.570 -0.006 0.000 2.278 228 I HA 0.249 4.420 4.170 0.001 0.000 0.296 228 I C 1.310 177.393 176.117 -0.055 0.000 1.121 228 I CA 0.574 61.866 61.300 -0.013 0.000 1.267 228 I CB -0.218 37.733 38.000 -0.081 0.000 1.447 228 I HN 0.909 nan 8.210 nan 0.000 0.509 229 G N 4.671 113.434 108.800 -0.062 0.000 2.599 229 G HA2 0.171 4.131 3.960 0.001 0.000 0.264 229 G HA3 0.171 4.131 3.960 0.001 0.000 0.264 229 G C 0.421 175.187 174.900 -0.223 0.000 1.200 229 G CA -0.113 44.862 45.100 -0.208 0.000 0.896 229 G HN 0.789 nan 8.290 nan 0.000 0.536 230 H N -0.920 118.035 119.070 -0.191 0.000 2.820 230 H HA -0.157 4.400 4.556 0.001 0.000 0.295 230 H C 1.846 177.093 175.328 -0.135 0.000 1.187 230 H CA 0.673 56.578 56.048 -0.238 0.000 1.144 230 H CB -1.705 27.867 29.762 -0.317 0.000 1.354 230 H HN 0.372 nan 8.280 nan 0.000 0.395 231 S N 0.113 115.800 115.700 -0.021 0.000 2.489 231 S HA -0.080 4.390 4.470 0.001 0.000 0.228 231 S C 1.676 176.291 174.600 0.026 0.000 0.995 231 S CA 0.845 59.055 58.200 0.018 0.000 0.934 231 S CB 0.138 63.323 63.200 -0.025 0.000 0.771 231 S HN 0.641 nan 8.310 nan 0.000 0.522 232 D N 1.056 121.456 120.400 0.001 0.000 2.363 232 D HA -0.053 4.587 4.640 0.001 0.000 0.226 232 D C 0.248 176.558 176.300 0.018 0.000 1.020 232 D CA 0.386 54.396 54.000 0.016 0.000 0.892 232 D CB -0.283 40.528 40.800 0.018 0.000 0.900 232 D HN 0.163 nan 8.370 nan 0.000 0.531 233 D N 0.081 120.483 120.400 0.003 0.000 2.349 233 D HA -0.000 4.640 4.640 0.001 0.000 0.224 233 D C 0.419 176.722 176.300 0.004 0.000 1.029 233 D CA 0.555 54.548 54.000 -0.012 0.000 0.879 233 D CB 0.370 41.136 40.800 -0.057 0.000 0.906 233 D HN 0.177 nan 8.370 nan 0.000 0.528 234 T N -0.849 113.724 114.554 0.032 0.000 2.924 234 T HA 0.212 4.562 4.350 0.001 0.000 0.291 234 T C -0.214 174.515 174.700 0.050 0.000 1.045 234 T CA -0.742 61.378 62.100 0.034 0.000 1.015 234 T CB 1.653 70.547 68.868 0.043 0.000 1.103 234 T HN -0.311 nan 8.240 nan 0.000 0.496 235 D N 1.276 121.700 120.400 0.039 0.000 2.369 235 D HA 0.114 4.755 4.640 0.001 0.000 0.211 235 D C -0.149 176.182 176.300 0.051 0.000 1.077 235 D CA 0.005 54.030 54.000 0.041 0.000 0.842 235 D CB 0.371 41.188 40.800 0.028 0.000 0.947 235 D HN 0.514 nan 8.370 nan 0.000 0.509 236 D N 1.501 121.940 120.400 0.066 0.000 2.455 236 D HA -0.023 4.618 4.640 0.001 0.000 0.234 236 D C 1.293 177.668 176.300 0.125 0.000 1.224 236 D CA -0.251 53.801 54.000 0.087 0.000 0.999 236 D CB 0.429 41.272 40.800 0.072 0.000 1.072 236 D HN -0.069 nan 8.370 nan 0.000 0.514 237 L N 3.249 124.520 121.223 0.080 0.000 2.191 237 L HA -0.149 4.191 4.340 0.001 0.000 0.212 237 L C 2.331 179.233 176.870 0.053 0.000 1.103 237 L CA 1.637 56.513 54.840 0.060 0.000 0.769 237 L CB -0.576 41.513 42.059 0.050 0.000 0.908 237 L HN 0.447 nan 8.230 nan 0.000 0.438 238 S N -1.715 114.028 115.700 0.071 0.000 2.423 238 S HA -0.269 4.202 4.470 0.001 0.000 0.231 238 S C 2.149 176.799 174.600 0.083 0.000 1.014 238 S CA 1.089 59.329 58.200 0.066 0.000 0.965 238 S CB -0.831 62.407 63.200 0.063 0.000 0.785 238 S HN 0.592 nan 8.310 nan 0.000 0.495 239 Y N 2.326 122.616 120.300 -0.017 0.000 2.184 239 Y HA 0.147 4.697 4.550 0.001 0.000 0.290 239 Y C 1.864 177.738 175.900 -0.044 0.000 1.129 239 Y CA 1.298 59.381 58.100 -0.029 0.000 1.144 239 Y CB -0.533 37.908 38.460 -0.031 0.000 0.995 239 Y HN 0.240 nan 8.280 nan 0.000 0.513 240 L N 0.091 121.152 121.223 -0.271 0.000 2.017 240 L HA -0.191 4.149 4.340 0.001 0.000 0.208 240 L C 2.622 179.317 176.870 -0.291 0.000 1.073 240 L CA 2.015 56.639 54.840 -0.359 0.000 0.745 240 L CB -1.396 40.562 42.059 -0.169 0.000 0.894 240 L HN 0.387 nan 8.230 nan 0.000 0.432 241 T N -2.270 112.181 114.554 -0.173 0.000 2.867 241 T HA -0.090 4.260 4.350 0.001 0.000 0.268 241 T C 1.960 176.558 174.700 -0.170 0.000 1.057 241 T CA 0.907 62.903 62.100 -0.174 0.000 1.136 241 T CB -0.328 68.548 68.868 0.014 0.000 0.874 241 T HN 0.311 nan 8.240 nan 0.000 0.466 242 A N 1.587 124.338 122.820 -0.115 0.000 1.902 242 A HA 0.187 4.507 4.320 0.001 0.000 0.217 242 A C 2.435 179.966 177.584 -0.088 0.000 1.181 242 A CA 1.217 53.215 52.037 -0.066 0.000 0.623 242 A CB -0.837 18.147 19.000 -0.027 0.000 0.818 242 A HN 0.534 nan 8.150 nan 0.000 0.443 243 L N -0.966 120.150 121.223 -0.178 0.000 2.072 243 L HA -0.132 4.208 4.340 0.001 0.000 0.205 243 L C 3.117 179.952 176.870 -0.058 0.000 1.079 243 L CA 0.923 55.693 54.840 -0.117 0.000 0.752 243 L CB -0.537 41.340 42.059 -0.303 0.000 0.906 243 L HN 0.433 nan 8.230 nan 0.000 0.436 244 A N 0.197 122.846 122.820 -0.285 0.000 1.908 244 A HA -0.216 4.104 4.320 0.001 0.000 0.218 244 A C 2.517 179.878 177.584 -0.372 0.000 1.181 244 A CA 1.809 53.553 52.037 -0.488 0.000 0.627 244 A CB -0.745 17.610 19.000 -1.076 0.000 0.818 244 A HN 0.408 nan 8.150 nan 0.000 0.445 245 A N -0.250 122.419 122.820 -0.251 0.000 1.978 245 A HA -0.177 4.144 4.320 0.001 0.000 0.220 245 A C 2.161 179.769 177.584 0.040 0.000 1.170 245 A CA 1.604 53.657 52.037 0.027 0.000 0.636 245 A CB -0.418 18.629 19.000 0.078 0.000 0.810 245 A HN 0.564 nan 8.150 nan 0.000 0.448 246 R N -1.728 118.790 120.500 0.030 0.000 2.307 246 R HA 0.192 4.533 4.340 0.001 0.000 0.199 246 R C 1.331 177.577 176.300 -0.090 0.000 1.000 246 R CA 0.609 56.731 56.100 0.037 0.000 1.023 246 R CB -0.036 30.359 30.300 0.159 0.000 0.908 246 R HN 0.700 nan 8.270 nan 0.000 0.473 247 G N -0.978 107.763 108.800 -0.099 0.000 2.192 247 G HA2 -0.255 3.706 3.960 0.001 0.000 0.193 247 G HA3 -0.255 3.706 3.960 0.001 0.000 0.193 247 G C -0.251 174.490 174.900 -0.265 0.000 0.999 247 G CA -0.631 44.358 45.100 -0.184 0.000 0.659 247 G HN 0.181 nan 8.290 nan 0.000 0.503 248 Y N 0.166 120.430 120.300 -0.060 0.000 2.326 248 Y HA 0.607 5.157 4.550 0.001 0.000 0.333 248 Y C 1.125 176.957 175.900 -0.112 0.000 1.240 248 Y CA -0.475 57.585 58.100 -0.067 0.000 1.365 248 Y CB 0.577 38.994 38.460 -0.072 0.000 1.289 248 Y HN 0.123 nan 8.280 nan 0.000 0.548 249 L N 3.667 124.917 121.223 0.044 0.000 2.375 249 L HA 0.289 4.629 4.340 0.001 0.000 0.271 249 L C -0.515 176.292 176.870 -0.105 0.000 1.107 249 L CA -0.039 54.740 54.840 -0.102 0.000 0.806 249 L CB 0.498 42.388 42.059 -0.282 0.000 1.146 249 L HN 0.370 nan 8.230 nan 0.000 0.447 250 I N 2.097 122.586 120.570 -0.135 0.000 2.382 250 I HA 0.307 4.477 4.170 0.001 0.000 0.285 250 I C 0.581 176.620 176.117 -0.130 0.000 1.007 250 I CA -0.262 60.960 61.300 -0.130 0.000 1.142 250 I CB 1.176 39.094 38.000 -0.136 0.000 1.289 250 I HN 0.639 nan 8.210 nan 0.000 0.453 251 G N 7.506 116.227 108.800 -0.132 0.000 2.448 251 G HA2 0.498 4.458 3.960 0.001 0.000 0.309 251 G HA3 0.498 4.458 3.960 0.001 0.000 0.309 251 G C -0.093 174.740 174.900 -0.112 0.000 1.027 251 G CA -0.389 44.632 45.100 -0.133 0.000 1.104 251 G HN 0.564 nan 8.290 nan 0.000 0.428 252 L N 3.245 124.425 121.223 -0.071 0.000 2.397 252 L HA 0.255 4.595 4.340 0.001 0.000 0.263 252 L C 0.264 177.115 176.870 -0.031 0.000 1.136 252 L CA -0.563 54.258 54.840 -0.033 0.000 1.019 252 L CB 0.695 42.761 42.059 0.012 0.000 1.352 252 L HN 0.685 nan 8.230 nan 0.000 0.420 253 D N -0.616 119.724 120.400 -0.101 0.000 2.433 253 D HA 0.052 4.693 4.640 0.001 0.000 0.211 253 D C 1.204 177.423 176.300 -0.135 0.000 1.114 253 D CA -0.060 53.868 54.000 -0.121 0.000 0.837 253 D CB 0.746 41.373 40.800 -0.288 0.000 0.984 253 D HN 0.291 nan 8.370 nan 0.000 0.505 254 G N 0.840 109.545 108.800 -0.158 0.000 4.331 254 G HA2 0.214 4.175 3.960 0.001 0.000 0.299 254 G HA3 0.214 4.175 3.960 0.001 0.000 0.299 254 G C 0.935 175.855 174.900 0.034 0.000 1.158 254 G CA -0.378 44.554 45.100 -0.281 0.000 0.916 254 G HN 0.045 nan 8.290 nan 0.000 0.553 255 I N 1.687 122.339 120.570 0.136 0.000 2.143 255 I HA -0.132 4.038 4.170 0.001 0.000 0.245 255 I C -0.300 175.947 176.117 0.217 0.000 1.068 255 I CA 1.370 62.815 61.300 0.242 0.000 1.326 255 I CB -1.743 36.471 38.000 0.356 0.000 1.028 255 I HN 0.159 nan 8.210 nan 0.000 0.412 256 P HA -0.079 nan 4.420 nan 0.000 0.249 256 P C -0.078 177.246 177.300 0.039 0.000 1.229 256 P CA 0.223 63.026 63.100 -0.496 0.000 0.788 256 P CB -0.286 30.634 31.700 -1.301 0.000 1.072 257 W N 1.665 122.970 121.300 0.009 0.000 2.546 257 W HA 0.417 5.077 4.660 0.001 0.000 0.323 257 W C 0.652 177.215 176.519 0.073 0.000 1.272 257 W CA 0.443 57.838 57.345 0.082 0.000 1.404 257 W CB 0.021 29.532 29.460 0.085 0.000 1.411 257 W HN -0.125 nan 8.180 nan 0.000 0.480 258 S N 1.909 117.734 115.700 0.210 0.000 2.566 258 S HA 0.630 5.101 4.470 0.001 0.000 0.273 258 S C 0.077 174.737 174.600 0.100 0.000 1.157 258 S CA -0.159 58.138 58.200 0.162 0.000 0.938 258 S CB 1.148 64.450 63.200 0.170 0.000 1.087 258 S HN 0.472 nan 8.310 nan 0.000 0.474 259 A N 4.666 127.539 122.820 0.088 0.000 2.345 259 A HA 0.430 4.750 4.320 0.001 0.000 0.225 259 A C 0.637 178.254 177.584 0.054 0.000 1.243 259 A CA -0.259 51.813 52.037 0.059 0.000 0.875 259 A CB -0.483 18.551 19.000 0.057 0.000 0.929 259 A HN 0.832 nan 8.150 nan 0.000 0.502 260 I N 0.759 121.368 120.570 0.064 0.000 2.845 260 I HA 0.039 4.210 4.170 0.001 0.000 0.290 260 I C 1.556 177.703 176.117 0.049 0.000 1.202 260 I CA 1.666 62.999 61.300 0.054 0.000 1.406 260 I CB 0.063 38.099 38.000 0.060 0.000 1.383 260 I HN 0.524 nan 8.210 nan 0.000 0.549 261 G N 5.240 114.063 108.800 0.038 0.000 2.195 261 G HA2 -0.267 3.694 3.960 0.001 0.000 0.246 261 G HA3 -0.267 3.694 3.960 0.001 0.000 0.246 261 G C 0.457 175.373 174.900 0.028 0.000 0.984 261 G CA -0.088 45.032 45.100 0.033 0.000 0.633 261 G HN 0.564 nan 8.290 nan 0.000 0.525 262 L N 0.320 121.560 121.223 0.029 0.000 3.014 262 L HA 0.314 4.655 4.340 0.001 0.000 0.263 262 L C 1.518 178.401 176.870 0.021 0.000 1.207 262 L CA 0.029 54.882 54.840 0.022 0.000 1.017 262 L CB 0.572 42.644 42.059 0.022 0.000 1.360 262 L HN 0.149 nan 8.230 nan 0.000 0.560 263 E N 0.109 120.323 120.200 0.023 0.000 2.515 263 E HA -0.199 4.151 4.350 0.001 0.000 0.201 263 E C 1.077 177.686 176.600 0.016 0.000 1.071 263 E CA 0.983 57.396 56.400 0.022 0.000 0.880 263 E CB -0.220 29.494 29.700 0.023 0.000 0.828 263 E HN 0.591 nan 8.360 nan 0.000 0.540 264 D N -0.191 120.217 120.400 0.012 0.000 2.348 264 D HA -0.124 4.516 4.640 0.001 0.000 0.216 264 D C 0.436 176.738 176.300 0.004 0.000 0.970 264 D CA 0.346 54.350 54.000 0.007 0.000 0.889 264 D CB 0.024 40.828 40.800 0.005 0.000 0.912 264 D HN -0.065 nan 8.370 nan 0.000 0.524 265 N N 0.191 118.895 118.700 0.007 0.000 2.518 265 N HA 0.345 5.085 4.740 0.001 0.000 0.254 265 N C 0.543 176.061 175.510 0.013 0.000 0.979 265 N CA -0.301 52.751 53.050 0.003 0.000 0.930 265 N CB 1.521 40.008 38.487 0.000 0.000 1.152 265 N HN 0.035 nan 8.380 nan 0.000 0.505 266 A N 2.900 125.725 122.820 0.009 0.000 1.877 266 A HA -0.160 4.161 4.320 0.001 0.000 0.216 266 A C 2.118 179.726 177.584 0.039 0.000 1.186 266 A CA 2.196 54.244 52.037 0.019 0.000 0.620 266 A CB -0.793 18.211 19.000 0.007 0.000 0.822 266 A HN 0.764 nan 8.150 nan 0.000 0.443 267 S N 0.390 116.104 115.700 0.022 0.000 2.356 267 S HA -0.027 4.444 4.470 0.001 0.000 0.223 267 S C 2.162 176.862 174.600 0.167 0.000 1.032 267 S CA 1.557 59.793 58.200 0.059 0.000 1.005 267 S CB -0.886 62.255 63.200 -0.100 0.000 0.867 267 S HN 0.962 nan 8.310 nan 0.000 0.449 268 A N 2.546 125.423 122.820 0.096 0.000 1.883 268 A HA -0.076 4.245 4.320 0.001 0.000 0.217 268 A C 2.621 180.249 177.584 0.073 0.000 1.186 268 A CA 2.563 54.647 52.037 0.079 0.000 0.624 268 A CB -1.498 17.518 19.000 0.026 0.000 0.822 268 A HN 0.917 nan 8.150 nan 0.000 0.444 269 S N 0.147 115.886 115.700 0.064 0.000 2.382 269 S HA 0.037 4.508 4.470 0.001 0.000 0.228 269 S C 2.068 176.717 174.600 0.082 0.000 1.027 269 S CA 1.362 59.601 58.200 0.065 0.000 0.991 269 S CB -0.697 62.532 63.200 0.049 0.000 0.823 269 S HN 0.968 nan 8.310 nan 0.000 0.469 270 A N 1.257 124.134 122.820 0.096 0.000 2.019 270 A HA 0.151 4.472 4.320 0.001 0.000 0.219 270 A C 2.201 179.852 177.584 0.113 0.000 1.164 270 A CA 1.474 53.573 52.037 0.103 0.000 0.644 270 A CB -0.629 18.444 19.000 0.122 0.000 0.805 270 A HN 0.587 nan 8.150 nan 0.000 0.449 271 L N -0.938 120.357 121.223 0.120 0.000 2.121 271 L HA 0.176 4.516 4.340 0.001 0.000 0.200 271 L C 2.092 179.106 176.870 0.241 0.000 1.077 271 L CA 1.260 56.159 54.840 0.098 0.000 0.766 271 L CB -0.290 41.690 42.059 -0.130 0.000 0.931 271 L HN 0.304 nan 8.230 nan 0.000 0.452 272 L N 0.198 121.528 121.223 0.177 0.000 2.291 272 L HA 0.258 4.599 4.340 0.001 0.000 0.214 272 L C 1.175 178.198 176.870 0.255 0.000 1.120 272 L CA 0.343 55.350 54.840 0.278 0.000 0.799 272 L CB -1.335 40.770 42.059 0.077 0.000 0.925 272 L HN 0.531 nan 8.230 nan 0.000 0.446 273 G N 1.112 110.006 108.800 0.158 0.000 2.795 273 G HA2 -0.253 3.707 3.960 0.001 0.000 0.664 273 G HA3 -0.253 3.707 3.960 0.001 0.000 0.664 273 G C 0.096 175.055 174.900 0.098 0.000 1.381 273 G CA -0.107 45.063 45.100 0.116 0.000 0.853 273 G HN 0.364 nan 8.290 nan 0.000 0.545 274 I N -2.355 118.259 120.570 0.073 0.000 3.927 274 I HA 0.466 4.636 4.170 0.001 0.000 0.332 274 I C 0.738 176.889 176.117 0.055 0.000 1.485 274 I CA -0.589 60.747 61.300 0.061 0.000 1.131 274 I CB 0.076 38.103 38.000 0.045 0.000 1.092 274 I HN 0.322 nan 8.210 nan 0.000 0.410 275 R N 2.085 122.624 120.500 0.065 0.000 2.410 275 R HA 0.368 4.709 4.340 0.001 0.000 0.288 275 R C 0.672 177.012 176.300 0.068 0.000 1.051 275 R CA -0.160 55.972 56.100 0.053 0.000 1.021 275 R CB 1.398 31.729 30.300 0.052 0.000 1.032 275 R HN 0.462 nan 8.270 nan 0.000 0.481 276 S N 2.736 118.453 115.700 0.028 0.000 2.600 276 S HA 0.022 4.493 4.470 0.001 0.000 0.265 276 S C 1.376 176.004 174.600 0.046 0.000 1.325 276 S CA -0.848 57.357 58.200 0.009 0.000 1.002 276 S CB 0.479 63.614 63.200 -0.109 0.000 0.921 276 S HN 0.913 nan 8.310 nan 0.000 0.554 277 W N 1.229 122.546 121.300 0.029 0.000 2.363 277 W HA -0.160 4.501 4.660 0.001 0.000 0.296 277 W C 1.193 177.710 176.519 -0.004 0.000 1.212 277 W CA 1.150 58.522 57.345 0.046 0.000 1.260 277 W CB -1.188 28.336 29.460 0.107 0.000 1.131 277 W HN 0.674 nan 8.180 nan 0.000 0.530 278 Q N 1.179 120.481 119.800 -0.830 0.000 2.084 278 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 278 Q C 2.372 178.253 176.000 -0.199 0.000 0.978 278 Q CA 3.385 58.672 55.803 -0.860 0.000 0.844 278 Q CB -0.922 27.277 28.738 -0.898 0.000 0.898 278 Q HN 0.162 nan 8.270 nan 0.000 0.426 279 T N 0.343 114.828 114.554 -0.115 0.000 2.708 279 T HA -0.146 4.204 4.350 0.001 0.000 0.266 279 T C 1.663 176.398 174.700 0.059 0.000 1.037 279 T CA 1.389 63.488 62.100 -0.003 0.000 1.146 279 T CB -0.127 68.740 68.868 -0.002 0.000 0.865 279 T HN 0.246 nan 8.240 nan 0.000 0.435 280 R N 1.015 121.568 120.500 0.089 0.000 2.070 280 R HA 0.028 4.368 4.340 0.001 0.000 0.233 280 R C 2.849 179.248 176.300 0.165 0.000 1.137 280 R CA 1.353 57.531 56.100 0.129 0.000 0.945 280 R CB -0.559 29.840 30.300 0.165 0.000 0.845 280 R HN 0.345 nan 8.270 nan 0.000 0.430 281 A N 1.295 124.254 122.820 0.232 0.000 1.940 281 A HA -0.129 4.191 4.320 0.001 0.000 0.219 281 A C 2.162 179.915 177.584 0.283 0.000 1.176 281 A CA 1.186 53.409 52.037 0.310 0.000 0.631 281 A CB -0.563 18.709 19.000 0.454 0.000 0.814 281 A HN 0.207 nan 8.150 nan 0.000 0.446 282 L N -0.633 120.738 121.223 0.247 0.000 2.265 282 L HA -0.135 4.205 4.340 0.001 0.000 0.215 282 L C 2.243 179.182 176.870 0.115 0.000 1.117 282 L CA 0.596 55.544 54.840 0.180 0.000 0.782 282 L CB -0.416 41.730 42.059 0.146 0.000 0.914 282 L HN 0.407 nan 8.230 nan 0.000 0.441 283 L N -0.584 120.703 121.223 0.107 0.000 2.201 283 L HA -0.207 4.134 4.340 0.001 0.000 0.212 283 L C 2.347 179.264 176.870 0.077 0.000 1.105 283 L CA 1.044 55.932 54.840 0.079 0.000 0.775 283 L CB -0.345 41.754 42.059 0.067 0.000 0.913 283 L HN 0.248 nan 8.230 nan 0.000 0.440 284 I N 0.147 120.776 120.570 0.099 0.000 2.202 284 I HA -0.302 3.869 4.170 0.001 0.000 0.242 284 I C 2.674 178.834 176.117 0.070 0.000 1.091 284 I CA 1.414 62.765 61.300 0.086 0.000 1.368 284 I CB -0.310 37.755 38.000 0.108 0.000 1.058 284 I HN 0.209 nan 8.210 nan 0.000 0.410 285 K N 1.707 122.150 120.400 0.072 0.000 2.097 285 K HA -0.143 4.177 4.320 0.001 0.000 0.206 285 K C 2.161 178.784 176.600 0.038 0.000 1.049 285 K CA 1.406 57.717 56.287 0.040 0.000 0.933 285 K CB -0.130 32.380 32.500 0.018 0.000 0.717 285 K HN 0.267 nan 8.250 nan 0.000 0.442 286 A N 1.247 124.097 122.820 0.050 0.000 1.902 286 A HA -0.107 4.213 4.320 0.001 0.000 0.217 286 A C 2.102 179.728 177.584 0.070 0.000 1.181 286 A CA 1.435 53.502 52.037 0.051 0.000 0.623 286 A CB -0.616 18.415 19.000 0.051 0.000 0.818 286 A HN 0.348 nan 8.150 nan 0.000 0.443 287 L N -0.852 120.423 121.223 0.085 0.000 2.156 287 L HA -0.098 4.243 4.340 0.001 0.000 0.208 287 L C 2.385 179.337 176.870 0.137 0.000 1.095 287 L CA 0.721 55.647 54.840 0.144 0.000 0.770 287 L CB -0.411 41.719 42.059 0.118 0.000 0.914 287 L HN 0.364 nan 8.230 nan 0.000 0.439 288 I N -0.067 120.546 120.570 0.072 0.000 2.142 288 I HA -0.292 3.879 4.170 0.001 0.000 0.240 288 I C 1.987 178.105 176.117 0.002 0.000 1.078 288 I CA 1.247 62.568 61.300 0.034 0.000 1.343 288 I CB -0.344 37.666 38.000 0.017 0.000 1.046 288 I HN 0.225 nan 8.210 nan 0.000 0.405 289 D N 0.521 120.926 120.400 0.009 0.000 2.271 289 D HA -0.191 4.449 4.640 0.001 0.000 0.207 289 D C 1.885 178.171 176.300 -0.024 0.000 0.983 289 D CA 1.052 55.047 54.000 -0.008 0.000 0.878 289 D CB -0.221 40.579 40.800 0.000 0.000 0.920 289 D HN 0.480 nan 8.370 nan 0.000 0.479 290 Q N -0.795 118.999 119.800 -0.009 0.000 2.360 290 Q HA 0.231 4.572 4.340 0.001 0.000 0.202 290 Q C 0.963 176.776 176.000 -0.312 0.000 0.915 290 Q CA 0.464 56.234 55.803 -0.055 0.000 0.943 290 Q CB 1.126 29.934 28.738 0.116 0.000 1.064 290 Q HN 0.283 nan 8.270 nan 0.000 0.511 291 G N 1.092 109.727 108.800 -0.276 0.000 2.142 291 G HA2 -0.265 3.695 3.960 0.001 0.000 0.225 291 G HA3 -0.265 3.695 3.960 0.001 0.000 0.225 291 G C -0.218 174.354 174.900 -0.546 0.000 1.015 291 G CA -0.195 44.675 45.100 -0.383 0.000 0.716 291 G HN 0.361 nan 8.290 nan 0.000 0.508 292 Y N -0.202 120.088 120.300 -0.017 0.000 2.736 292 Y HA 0.374 4.924 4.550 0.001 0.000 0.293 292 Y C 2.255 178.140 175.900 -0.025 0.000 1.062 292 Y CA 0.088 58.175 58.100 -0.021 0.000 1.247 292 Y CB -0.286 38.161 38.460 -0.022 0.000 1.200 292 Y HN 0.428 nan 8.280 nan 0.000 0.552 293 M N -1.530 118.114 119.600 0.074 0.000 2.279 293 M HA -0.131 4.350 4.480 0.001 0.000 0.264 293 M C 1.504 177.826 176.300 0.037 0.000 1.062 293 M CA 1.828 57.155 55.300 0.046 0.000 1.099 293 M CB -0.307 32.297 32.600 0.007 0.000 1.394 293 M HN -0.040 nan 8.290 nan 0.000 0.426 294 K N 0.156 120.583 120.400 0.045 0.000 2.439 294 K HA -0.053 4.267 4.320 0.001 0.000 0.197 294 K C 1.409 178.025 176.600 0.027 0.000 1.041 294 K CA 0.802 57.106 56.287 0.028 0.000 0.970 294 K CB 0.006 32.523 32.500 0.028 0.000 0.773 294 K HN 0.394 nan 8.250 nan 0.000 0.479 295 Q N 0.126 119.958 119.800 0.054 0.000 2.247 295 Q HA 0.246 4.587 4.340 0.001 0.000 0.204 295 Q C -0.456 175.518 176.000 -0.044 0.000 0.872 295 Q CA 0.019 55.825 55.803 0.004 0.000 0.951 295 Q CB 0.617 29.365 28.738 0.016 0.000 1.099 295 Q HN 0.151 nan 8.270 nan 0.000 0.501 296 I N 1.004 121.558 120.570 -0.027 0.000 2.385 296 I HA 0.304 4.475 4.170 0.001 0.000 0.294 296 I C -0.703 175.369 176.117 -0.076 0.000 0.988 296 I CA -0.625 60.648 61.300 -0.045 0.000 1.265 296 I CB 1.212 39.208 38.000 -0.006 0.000 1.388 296 I HN -0.077 nan 8.210 nan 0.000 0.480 297 L N 7.043 128.207 121.223 -0.099 0.000 2.409 297 L HA 0.627 4.967 4.340 0.001 0.000 0.272 297 L C -0.613 176.228 176.870 -0.049 0.000 0.980 297 L CA -0.955 53.824 54.840 -0.103 0.000 0.826 297 L CB 1.945 43.887 42.059 -0.196 0.000 1.268 297 L HN 0.370 nan 8.230 nan 0.000 0.407 298 V N -0.400 119.512 119.914 -0.004 0.000 2.628 298 V HA 0.915 5.036 4.120 0.001 0.000 0.306 298 V C -0.352 175.793 176.094 0.084 0.000 1.045 298 V CA -0.085 62.240 62.300 0.042 0.000 0.905 298 V CB 1.872 33.736 31.823 0.068 0.000 0.997 298 V HN 0.780 nan 8.190 nan 0.000 0.436 299 S N 1.759 117.517 115.700 0.096 0.000 2.727 299 S HA 0.527 4.997 4.470 0.001 0.000 0.278 299 S C 0.100 174.792 174.600 0.154 0.000 1.186 299 S CA -0.494 57.787 58.200 0.135 0.000 0.836 299 S CB 2.074 65.356 63.200 0.136 0.000 1.186 299 S HN 0.905 nan 8.310 nan 0.000 0.499 300 N N 0.768 119.589 118.700 0.201 0.000 2.348 300 N HA 0.078 4.819 4.740 0.001 0.000 0.183 300 N C -0.680 175.073 175.510 0.406 0.000 1.094 300 N CA 0.282 53.493 53.050 0.269 0.000 0.885 300 N CB 0.095 38.735 38.487 0.255 0.000 1.065 300 N HN 0.719 nan 8.380 nan 0.000 0.472 301 D N 0.034 120.639 120.400 0.341 0.000 2.723 301 D HA -0.182 4.458 4.640 0.001 0.000 0.236 301 D C -0.454 176.226 176.300 0.633 0.000 1.138 301 D CA 0.352 54.610 54.000 0.430 0.000 0.676 301 D CB -1.165 39.691 40.800 0.094 0.000 1.069 301 D HN 0.373 nan 8.370 nan 0.000 0.430 302 W N -0.516 120.908 121.300 0.207 0.000 2.166 302 W HA 0.512 5.173 4.660 0.000 0.000 0.364 302 W C 0.766 177.211 176.519 -0.123 0.000 1.344 302 W CA 0.132 57.495 57.345 0.030 0.000 1.471 302 W CB 1.515 30.917 29.460 -0.097 0.000 1.220 302 W HN 0.077 nan 8.180 nan 0.000 0.666 303 T N 0.582 114.678 114.554 -0.763 0.000 2.786 303 T HA 0.340 4.691 4.350 0.001 0.000 0.316 303 T C -0.411 173.799 174.700 -0.816 0.000 1.503 303 T CA -0.488 61.209 62.100 -0.672 0.000 1.019 303 T CB 0.607 69.146 68.868 -0.548 0.000 1.415 303 T HN 0.183 nan 8.240 nan 0.000 0.496 304 F N 0.888 120.806 119.950 -0.054 0.000 2.724 304 F HA 0.550 5.078 4.527 0.001 0.000 0.306 304 F C 1.373 177.193 175.800 0.035 0.000 1.100 304 F CA -0.114 57.894 58.000 0.013 0.000 1.255 304 F CB 1.101 40.122 39.000 0.036 0.000 1.072 304 F HN 0.640 nan 8.300 nan 0.000 0.589 305 G N -0.424 108.454 108.800 0.130 0.000 2.706 305 G HA2 0.513 4.474 3.960 0.001 0.000 0.297 305 G HA3 0.513 4.474 3.960 0.001 0.000 0.297 305 G C -2.102 172.975 174.900 0.296 0.000 1.403 305 G CA -0.385 44.878 45.100 0.271 0.000 0.954 305 G HN -0.166 nan 8.290 nan 0.000 0.500 306 F N 2.499 122.618 119.950 0.281 0.000 3.361 306 F HA 0.365 4.893 4.527 0.001 0.000 0.390 306 F C 0.858 176.734 175.800 0.126 0.000 1.251 306 F CA -1.525 56.540 58.000 0.108 0.000 1.260 306 F CB 1.448 40.433 39.000 -0.025 0.000 1.847 306 F HN 0.489 nan 8.300 nan 0.000 0.673 307 S N 0.363 116.253 115.700 0.316 0.000 2.503 307 S HA -0.008 4.463 4.470 0.001 0.000 0.215 307 S C 1.361 175.785 174.600 -0.293 0.000 1.003 307 S CA 0.666 58.691 58.200 -0.293 0.000 0.910 307 S CB -0.218 62.316 63.200 -1.110 0.000 0.790 307 S HN 0.461 nan 8.310 nan 0.000 0.514 308 S N 0.107 115.822 115.700 0.026 0.000 2.851 308 S HA 0.302 4.772 4.470 0.001 0.000 0.227 308 S C -0.190 174.537 174.600 0.211 0.000 0.958 308 S CA -0.453 57.807 58.200 0.099 0.000 0.990 308 S CB -0.741 62.584 63.200 0.209 0.000 0.790 308 S HN 0.602 nan 8.310 nan 0.000 0.509 309 Y N 0.537 120.703 120.300 -0.224 0.000 2.974 309 Y HA 0.518 5.068 4.550 0.001 0.000 0.310 309 Y C -0.311 175.429 175.900 -0.266 0.000 1.526 309 Y CA -1.960 55.945 58.100 -0.325 0.000 1.087 309 Y CB 0.866 38.855 38.460 -0.785 0.000 1.404 309 Y HN 0.104 nan 8.280 nan 0.000 0.491 310 V N 0.706 120.121 119.914 -0.832 0.000 3.032 310 V HA 0.251 4.371 4.120 0.001 0.000 0.307 310 V C 0.004 175.942 176.094 -0.260 0.000 1.097 310 V CA -0.357 61.631 62.300 -0.521 0.000 1.191 310 V CB -0.275 31.195 31.823 -0.590 0.000 0.964 310 V HN 0.726 nan 8.190 nan 0.000 0.494 311 T N 4.663 119.127 114.554 -0.149 0.000 2.930 311 T HA 0.250 4.601 4.350 0.001 0.000 0.306 311 T C 0.857 175.472 174.700 -0.142 0.000 1.045 311 T CA 0.935 62.981 62.100 -0.091 0.000 1.134 311 T CB -0.113 68.700 68.868 -0.090 0.000 0.961 311 T HN 1.105 nan 8.240 nan 0.000 0.545 312 N N -0.698 117.912 118.700 -0.149 0.000 2.984 312 N HA -0.175 4.565 4.740 0.001 0.000 0.227 312 N C 0.806 176.256 175.510 -0.101 0.000 0.903 312 N CA 0.524 53.499 53.050 -0.125 0.000 0.995 312 N CB -1.253 37.164 38.487 -0.115 0.000 1.065 312 N HN 0.530 nan 8.380 nan 0.000 0.585 313 I N 0.952 121.447 120.570 -0.125 0.000 2.208 313 I HA -0.194 3.976 4.170 0.001 0.000 0.245 313 I C 2.162 178.226 176.117 -0.089 0.000 1.097 313 I CA 1.613 62.839 61.300 -0.123 0.000 1.363 313 I CB -0.175 37.709 38.000 -0.193 0.000 1.051 313 I HN 0.288 nan 8.210 nan 0.000 0.413 314 M N -0.214 119.362 119.600 -0.040 0.000 2.082 314 M HA -0.265 4.215 4.480 0.001 0.000 0.258 314 M C 1.922 178.220 176.300 -0.005 0.000 1.069 314 M CA 1.917 57.217 55.300 0.000 0.000 1.102 314 M CB -1.233 31.410 32.600 0.072 0.000 1.336 314 M HN 0.259 nan 8.290 nan 0.000 0.404 315 D N -0.013 120.381 120.400 -0.009 0.000 2.104 315 D HA -0.130 4.510 4.640 0.001 0.000 0.194 315 D C 2.123 178.427 176.300 0.006 0.000 0.994 315 D CA 1.142 55.144 54.000 0.003 0.000 0.830 315 D CB -0.448 40.342 40.800 -0.017 0.000 0.959 315 D HN 0.171 nan 8.370 nan 0.000 0.452 316 V N 0.896 120.799 119.914 -0.018 0.000 2.287 316 V HA -0.278 3.842 4.120 0.001 0.000 0.248 316 V C 2.531 178.624 176.094 -0.002 0.000 1.053 316 V CA 1.580 63.870 62.300 -0.016 0.000 1.027 316 V CB -0.431 31.370 31.823 -0.036 0.000 0.646 316 V HN 0.214 nan 8.190 nan 0.000 0.447 317 M N -0.399 119.180 119.600 -0.035 0.000 2.117 317 M HA -0.179 4.302 4.480 0.001 0.000 0.262 317 M C 1.910 178.358 176.300 0.246 0.000 1.065 317 M CA 1.786 57.083 55.300 -0.004 0.000 1.114 317 M CB -0.639 31.745 32.600 -0.359 0.000 1.361 317 M HN 0.294 nan 8.290 nan 0.000 0.408 318 D N -0.145 120.375 120.400 0.199 0.000 2.263 318 D HA -0.101 4.539 4.640 0.001 0.000 0.208 318 D C 2.031 178.418 176.300 0.144 0.000 0.971 318 D CA 0.932 55.083 54.000 0.251 0.000 0.867 318 D CB -0.165 40.754 40.800 0.198 0.000 0.929 318 D HN 0.132 nan 8.370 nan 0.000 0.492 319 R N 0.109 120.667 120.500 0.096 0.000 2.075 319 R HA 0.023 4.364 4.340 0.001 0.000 0.226 319 R C 2.357 178.686 176.300 0.049 0.000 1.114 319 R CA 0.242 56.377 56.100 0.057 0.000 0.972 319 R CB -0.929 29.393 30.300 0.037 0.000 0.869 319 R HN 0.050 nan 8.270 nan 0.000 0.437 320 V N 0.948 120.898 119.914 0.059 0.000 2.427 320 V HA -0.123 3.998 4.120 0.001 0.000 0.248 320 V C 0.393 176.467 176.094 -0.034 0.000 1.051 320 V CA 1.500 63.820 62.300 0.033 0.000 1.048 320 V CB -0.537 31.313 31.823 0.045 0.000 0.666 320 V HN 0.383 nan 8.190 nan 0.000 0.456 321 N N -0.653 118.014 118.700 -0.055 0.000 2.685 321 N HA 0.246 4.987 4.740 0.001 0.000 0.252 321 N C -2.214 173.157 175.510 -0.231 0.000 1.261 321 N CA -1.464 51.411 53.050 -0.292 0.000 0.768 321 N CB 1.610 39.605 38.487 -0.820 0.000 1.304 321 N HN -0.054 nan 8.380 nan 0.000 0.536 322 P HA -0.015 nan 4.420 nan 0.000 0.222 322 P C 0.309 177.572 177.300 -0.062 0.000 1.147 322 P CA 0.917 63.998 63.100 -0.031 0.000 0.790 322 P CB 0.461 32.156 31.700 -0.008 0.000 0.780 323 D N -1.038 119.286 120.400 -0.128 0.000 2.277 323 D HA 0.036 4.677 4.640 0.001 0.000 0.208 323 D C 1.653 177.833 176.300 -0.199 0.000 0.962 323 D CA 1.234 55.163 54.000 -0.118 0.000 0.865 323 D CB -0.286 40.473 40.800 -0.068 0.000 0.939 323 D HN 0.090 nan 8.370 nan 0.000 0.510 324 G N 1.353 109.873 108.800 -0.467 0.000 2.574 324 G HA2 -0.393 3.567 3.960 0.001 0.000 0.286 324 G HA3 -0.393 3.567 3.960 0.001 0.000 0.286 324 G C 0.980 175.543 174.900 -0.561 0.000 1.212 324 G CA 0.491 45.156 45.100 -0.724 0.000 0.979 324 G HN 0.270 nan 8.290 nan 0.000 0.557 325 M N 1.465 120.967 119.600 -0.164 0.000 2.630 325 M HA 0.183 4.663 4.480 0.001 0.000 0.254 325 M C 2.577 178.859 176.300 -0.031 0.000 1.092 325 M CA 1.369 56.655 55.300 -0.024 0.000 1.087 325 M CB -0.075 32.593 32.600 0.114 0.000 1.453 325 M HN 0.687 nan 8.290 nan 0.000 0.509 326 A N -0.530 122.252 122.820 -0.064 0.000 2.238 326 A HA -0.026 4.295 4.320 0.001 0.000 0.208 326 A C 1.744 179.270 177.584 -0.096 0.000 1.177 326 A CA 0.134 52.118 52.037 -0.090 0.000 0.804 326 A CB -0.760 18.187 19.000 -0.089 0.000 0.823 326 A HN 0.504 nan 8.150 nan 0.000 0.482 327 F N 1.007 120.811 119.950 -0.244 0.000 2.095 327 F HA -0.248 4.279 4.527 0.001 0.000 0.298 327 F C 1.898 177.577 175.800 -0.202 0.000 1.104 327 F CA 1.765 59.592 58.000 -0.288 0.000 1.232 327 F CB -0.038 38.725 39.000 -0.394 0.000 0.987 327 F HN 0.192 nan 8.300 nan 0.000 0.475 328 I N 1.431 122.003 120.570 0.003 0.000 2.091 328 I HA -0.237 3.934 4.170 0.001 0.000 0.239 328 I C -0.270 175.827 176.117 -0.032 0.000 1.061 328 I CA 1.877 63.187 61.300 0.017 0.000 1.317 328 I CB -3.063 35.046 38.000 0.183 0.000 1.031 328 I HN 0.130 nan 8.210 nan 0.000 0.401 329 P HA -0.105 nan 4.420 nan 0.000 0.216 329 P C 2.310 179.563 177.300 -0.077 0.000 1.153 329 P CA 1.475 64.575 63.100 0.001 0.000 0.848 329 P CB -0.069 31.543 31.700 -0.146 0.000 0.787 330 L N -1.211 119.909 121.223 -0.171 0.000 2.156 330 L HA -0.025 4.315 4.340 0.001 0.000 0.208 330 L C 2.676 179.386 176.870 -0.267 0.000 1.095 330 L CA 1.296 56.020 54.840 -0.193 0.000 0.770 330 L CB -0.411 41.527 42.059 -0.202 0.000 0.914 330 L HN -0.037 nan 8.230 nan 0.000 0.439 331 R N -1.641 118.564 120.500 -0.491 0.000 2.320 331 R HA 0.126 4.467 4.340 0.001 0.000 0.193 331 R C 2.080 178.148 176.300 -0.386 0.000 0.885 331 R CA 0.384 56.124 56.100 -0.600 0.000 1.085 331 R CB -0.161 29.391 30.300 -1.247 0.000 1.253 331 R HN 0.045 nan 8.270 nan 0.000 0.636 332 V N 2.040 121.700 119.914 -0.424 0.000 2.307 332 V HA -0.194 3.927 4.120 0.001 0.000 0.245 332 V C 2.309 178.510 176.094 0.178 0.000 1.045 332 V CA 1.586 63.892 62.300 0.011 0.000 1.024 332 V CB -0.397 31.452 31.823 0.043 0.000 0.651 332 V HN 0.042 nan 8.190 nan 0.000 0.449 333 I N 0.169 120.792 120.570 0.088 0.000 2.163 333 I HA -0.121 4.049 4.170 0.001 0.000 0.243 333 I C -0.124 176.055 176.117 0.103 0.000 1.085 333 I CA 1.852 63.213 61.300 0.101 0.000 1.347 333 I CB -1.777 36.281 38.000 0.097 0.000 1.044 333 I HN 0.325 nan 8.210 nan 0.000 0.408 334 P HA -0.162 nan 4.420 nan 0.000 0.217 334 P C 1.969 179.361 177.300 0.154 0.000 1.151 334 P CA 1.212 64.370 63.100 0.096 0.000 0.828 334 P CB -0.164 31.576 31.700 0.068 0.000 0.788 335 F N 0.432 120.427 119.950 0.076 0.000 2.134 335 F HA -0.142 4.385 4.527 0.001 0.000 0.299 335 F C 1.929 177.778 175.800 0.083 0.000 1.097 335 F CA 1.479 59.554 58.000 0.125 0.000 1.264 335 F CB -1.016 38.149 39.000 0.276 0.000 1.001 335 F HN -0.263 nan 8.300 nan 0.000 0.479 336 L N -0.052 121.211 121.223 0.066 0.000 2.109 336 L HA -0.145 4.195 4.340 0.001 0.000 0.207 336 L C 2.627 179.439 176.870 -0.096 0.000 1.086 336 L CA 1.463 56.255 54.840 -0.080 0.000 0.760 336 L CB -0.650 41.446 42.059 0.063 0.000 0.910 336 L HN 0.100 nan 8.230 nan 0.000 0.437 337 R N 0.830 121.312 120.500 -0.030 0.000 2.091 337 R HA -0.243 4.097 4.340 0.001 0.000 0.238 337 R C 2.148 178.410 176.300 -0.063 0.000 1.136 337 R CA 1.924 58.006 56.100 -0.030 0.000 0.959 337 R CB -0.435 29.866 30.300 0.001 0.000 0.856 337 R HN 0.366 nan 8.270 nan 0.000 0.437 338 E N 0.193 120.346 120.200 -0.079 0.000 2.265 338 E HA -0.171 4.180 4.350 0.001 0.000 0.196 338 E C 0.652 177.154 176.600 -0.164 0.000 0.996 338 E CA 0.924 57.266 56.400 -0.097 0.000 0.832 338 E CB 0.167 29.832 29.700 -0.058 0.000 0.756 338 E HN 0.282 nan 8.360 nan 0.000 0.491 339 K N -0.671 119.576 120.400 -0.254 0.000 2.417 339 K HA 0.078 4.398 4.320 0.001 0.000 0.196 339 K C 0.824 177.336 176.600 -0.146 0.000 1.023 339 K CA 0.676 56.810 56.287 -0.254 0.000 1.122 339 K CB 1.024 33.297 32.500 -0.377 0.000 0.850 339 K HN 0.298 nan 8.250 nan 0.000 0.521 340 G N 0.917 109.653 108.800 -0.107 0.000 2.163 340 G HA2 -0.212 3.749 3.960 0.001 0.000 0.213 340 G HA3 -0.212 3.749 3.960 0.001 0.000 0.213 340 G C 0.052 174.919 174.900 -0.056 0.000 0.991 340 G CA -0.191 44.867 45.100 -0.070 0.000 0.653 340 G HN 0.094 nan 8.290 nan 0.000 0.518 341 V N 2.299 122.178 119.914 -0.058 0.000 2.498 341 V HA 0.443 4.563 4.120 0.001 0.000 0.279 341 V C -1.417 174.660 176.094 -0.027 0.000 1.048 341 V CA -1.474 60.804 62.300 -0.037 0.000 0.967 341 V CB 1.319 33.125 31.823 -0.028 0.000 0.988 341 V HN 0.147 nan 8.190 nan 0.000 0.473 342 P HA 0.100 nan 4.420 nan 0.000 0.268 342 P C 0.439 177.730 177.300 -0.016 0.000 1.205 342 P CA -0.113 62.976 63.100 -0.019 0.000 0.771 342 P CB 0.717 32.405 31.700 -0.019 0.000 0.858 343 Q N 2.168 121.961 119.800 -0.011 0.000 2.135 343 Q HA -0.243 4.098 4.340 0.001 0.000 0.204 343 Q C 1.819 177.810 176.000 -0.015 0.000 0.981 343 Q CA 1.885 57.684 55.803 -0.007 0.000 0.856 343 Q CB -0.472 28.265 28.738 -0.001 0.000 0.902 343 Q HN 0.485 nan 8.270 nan 0.000 0.425 344 E N -1.290 118.900 120.200 -0.016 0.000 2.085 344 E HA -0.186 4.164 4.350 0.001 0.000 0.194 344 E C 1.741 178.325 176.600 -0.027 0.000 0.994 344 E CA 1.675 58.063 56.400 -0.020 0.000 0.801 344 E CB 0.022 29.711 29.700 -0.017 0.000 0.743 344 E HN 0.446 nan 8.360 nan 0.000 0.453 345 T N 1.392 115.930 114.554 -0.025 0.000 2.777 345 T HA -0.108 4.243 4.350 0.001 0.000 0.266 345 T C 1.942 176.621 174.700 -0.036 0.000 1.040 345 T CA 0.734 62.818 62.100 -0.027 0.000 1.141 345 T CB -0.147 68.708 68.868 -0.022 0.000 0.868 345 T HN 0.120 nan 8.240 nan 0.000 0.444 346 L N 0.903 122.106 121.223 -0.034 0.000 2.042 346 L HA -0.127 4.214 4.340 0.001 0.000 0.210 346 L C 3.079 179.891 176.870 -0.097 0.000 1.076 346 L CA 1.391 56.203 54.840 -0.047 0.000 0.749 346 L CB -0.774 41.273 42.059 -0.020 0.000 0.893 346 L HN 0.247 nan 8.230 nan 0.000 0.432 347 A N 0.326 123.096 122.820 -0.084 0.000 1.969 347 A HA -0.087 4.234 4.320 0.001 0.000 0.218 347 A C 2.405 179.923 177.584 -0.111 0.000 1.169 347 A CA 1.602 53.574 52.037 -0.109 0.000 0.635 347 A CB -1.095 17.870 19.000 -0.059 0.000 0.810 347 A HN 0.452 nan 8.150 nan 0.000 0.445 348 G N -0.062 108.693 108.800 -0.076 0.000 2.402 348 G HA2 -0.142 3.818 3.960 0.001 0.000 0.216 348 G HA3 -0.142 3.818 3.960 0.001 0.000 0.216 348 G C 1.512 176.368 174.900 -0.074 0.000 1.162 348 G CA 1.081 46.144 45.100 -0.061 0.000 0.777 348 G HN 0.468 nan 8.290 nan 0.000 0.539 349 I N 1.368 121.888 120.570 -0.084 0.000 2.286 349 I HA -0.118 4.053 4.170 0.001 0.000 0.245 349 I C 3.054 179.091 176.117 -0.135 0.000 1.104 349 I CA 1.707 62.956 61.300 -0.084 0.000 1.397 349 I CB -0.179 37.785 38.000 -0.060 0.000 1.072 349 I HN 0.314 nan 8.210 nan 0.000 0.417 350 T N -2.858 111.548 114.554 -0.248 0.000 3.081 350 T HA 0.105 4.456 4.350 0.001 0.000 0.255 350 T C 1.392 175.870 174.700 -0.370 0.000 1.113 350 T CA 0.451 62.288 62.100 -0.440 0.000 1.082 350 T CB 0.120 68.391 68.868 -0.995 0.000 0.939 350 T HN 0.110 nan 8.240 nan 0.000 0.506 351 V N 0.698 120.477 119.914 -0.225 0.000 3.001 351 V HA 0.047 4.167 4.120 0.001 0.000 0.228 351 V C 2.790 178.855 176.094 -0.050 0.000 1.204 351 V CA 1.123 63.354 62.300 -0.114 0.000 1.247 351 V CB -0.385 31.383 31.823 -0.092 0.000 1.093 351 V HN 0.364 nan 8.190 nan 0.000 0.504 352 T N 1.332 115.855 114.554 -0.051 0.000 2.622 352 T HA -0.183 4.167 4.350 0.001 0.000 0.266 352 T C 1.789 176.486 174.700 -0.005 0.000 1.047 352 T CA 2.096 64.181 62.100 -0.024 0.000 1.159 352 T CB -0.409 68.445 68.868 -0.024 0.000 0.863 352 T HN 0.345 nan 8.240 nan 0.000 0.422 353 N N 1.594 120.286 118.700 -0.013 0.000 2.061 353 N HA -0.067 4.673 4.740 0.001 0.000 0.193 353 N C -0.953 174.587 175.510 0.050 0.000 1.030 353 N CA 1.325 54.377 53.050 0.004 0.000 0.856 353 N CB -1.561 36.910 38.487 -0.027 0.000 1.023 353 N HN 0.356 nan 8.380 nan 0.000 0.424 354 P HA -0.013 nan 4.420 nan 0.000 0.216 354 P C 1.113 178.485 177.300 0.119 0.000 1.153 354 P CA 1.531 64.701 63.100 0.117 0.000 0.848 354 P CB -0.126 31.623 31.700 0.082 0.000 0.787 355 A N -0.045 122.810 122.820 0.059 0.000 1.908 355 A HA -0.231 4.090 4.320 0.001 0.000 0.218 355 A C 2.439 180.045 177.584 0.037 0.000 1.181 355 A CA 1.690 53.748 52.037 0.036 0.000 0.627 355 A CB -1.217 17.792 19.000 0.015 0.000 0.818 355 A HN 0.023 nan 8.150 nan 0.000 0.445 356 R N -2.133 118.400 120.500 0.055 0.000 2.075 356 R HA -0.091 4.250 4.340 0.001 0.000 0.232 356 R C 1.972 178.330 176.300 0.096 0.000 1.126 356 R CA 1.531 57.664 56.100 0.056 0.000 0.963 356 R CB -0.363 29.970 30.300 0.055 0.000 0.858 356 R HN 0.558 nan 8.270 nan 0.000 0.435 357 F N 1.112 121.044 119.950 -0.030 0.000 2.113 357 F HA -0.113 4.414 4.527 0.001 0.000 0.297 357 F C 1.680 177.457 175.800 -0.038 0.000 1.103 357 F CA 1.396 59.376 58.000 -0.033 0.000 1.248 357 F CB -0.272 38.712 39.000 -0.026 0.000 0.999 357 F HN -0.055 nan 8.300 nan 0.000 0.475 358 L N -0.521 120.638 121.223 -0.106 0.000 2.217 358 L HA -0.065 4.275 4.340 0.001 0.000 0.211 358 L C 1.138 177.907 176.870 -0.168 0.000 1.107 358 L CA 0.316 55.030 54.840 -0.210 0.000 0.783 358 L CB -0.813 41.198 42.059 -0.080 0.000 0.919 358 L HN -0.110 nan 8.230 nan 0.000 0.442 359 S N 0.998 116.637 115.700 -0.101 0.000 2.509 359 S HA 0.091 4.561 4.470 0.001 0.000 0.287 359 S C -2.132 172.402 174.600 -0.110 0.000 1.248 359 S CA -0.969 57.180 58.200 -0.086 0.000 1.089 359 S CB 0.261 63.430 63.200 -0.053 0.000 0.900 359 S HN -0.023 nan 8.310 nan 0.000 0.496 360 P HA 0.082 nan 4.420 nan 0.000 0.261 360 P C -0.744 176.507 177.300 -0.082 0.000 1.203 360 P CA 0.190 63.227 63.100 -0.106 0.000 0.767 360 P CB 0.167 31.815 31.700 -0.087 0.000 0.785 361 T N 4.940 119.442 114.554 -0.087 0.000 2.864 361 T HA 0.327 4.678 4.350 0.001 0.000 0.310 361 T C -0.075 174.592 174.700 -0.056 0.000 1.040 361 T CA -0.474 61.588 62.100 -0.065 0.000 0.977 361 T CB 0.360 69.193 68.868 -0.060 0.000 0.976 361 T HN 0.052 nan 8.240 nan 0.000 0.459 362 L N 4.055 125.252 121.223 -0.044 0.000 2.380 362 L HA 0.461 4.802 4.340 0.001 0.000 0.273 362 L C 0.788 177.640 176.870 -0.029 0.000 1.138 362 L CA -0.443 54.376 54.840 -0.035 0.000 0.832 362 L CB 0.541 42.583 42.059 -0.028 0.000 1.124 362 L HN 0.618 nan 8.230 nan 0.000 0.454 363 R N 3.793 124.278 120.500 -0.026 0.000 2.623 363 R HA 0.503 4.843 4.340 0.001 0.000 0.271 363 R C -0.054 176.237 176.300 -0.016 0.000 1.043 363 R CA 0.335 56.422 56.100 -0.021 0.000 1.083 363 R CB -0.042 30.248 30.300 -0.016 0.000 0.974 363 R HN 0.628 nan 8.270 nan 0.000 0.436 364 A N 0.000 122.811 122.820 -0.015 0.000 2.254 364 A HA 0.000 4.321 4.320 0.001 0.000 0.244 364 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 364 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 364 A HN 0.000 nan 8.150 nan 0.000 0.486